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 2v70_1_B DATA FIRST_RESID 505 DATA SEQUENCE AcPEKcRcEG TTVDcSNQKL NKIPEHIPQY TAELRLNNNE FTVLEATGIF DATA SEQUENCE KKLPQLRKIN FSNNKITDIE EGAFEGASGV NEILLTSNRL ENVQHKMFKG DATA SEQUENCE LESLKTLMLR SNRITCVGND SFIGLSSVRL LSLYDNQITT VAPGAFDTLH DATA SEQUENCE SLSTLNLLAN PFNcNcYLAW LGEWLRKKRI VTGNPRcQKP YFLKEIPIQD DATA SEQUENCE VAIQDFTcDD 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 505 A HA 0.000 nan 4.320 nan 0.000 0.244 505 A C 0.000 177.618 177.584 0.057 0.000 1.274 505 A CA 0.000 52.078 52.037 0.069 0.000 0.836 505 A CB 0.000 19.021 19.000 0.035 0.000 0.831 506 c N 3.056 121.695 118.600 0.065 0.000 2.593 506 c HA 0.635 5.214 4.570 0.014 0.000 0.409 506 c C -1.833 172.283 174.090 0.044 0.000 1.304 506 c CA -0.856 55.506 56.329 0.055 0.000 2.007 506 c CB -0.290 42.256 42.510 0.061 0.000 2.614 506 c HN 0.645 nan 8.230 nan 0.000 0.585 507 P HA 0.177 nan 4.420 nan 0.000 0.272 507 P C 0.592 177.910 177.300 0.030 0.000 1.223 507 P CA -0.032 63.090 63.100 0.037 0.000 0.784 507 P CB 0.453 32.163 31.700 0.018 0.000 0.923 508 E N 1.370 121.587 120.200 0.027 0.000 2.065 508 E HA -0.232 4.127 4.350 0.014 0.000 0.201 508 E C 1.137 177.748 176.600 0.018 0.000 1.016 508 E CA 1.365 57.778 56.400 0.022 0.000 0.818 508 E CB -0.156 29.553 29.700 0.016 0.000 0.749 508 E HN 0.447 nan 8.360 nan 0.000 0.453 509 K N 0.053 120.462 120.400 0.015 0.000 2.444 509 K HA 0.105 4.434 4.320 0.014 0.000 0.193 509 K C 0.832 177.445 176.600 0.022 0.000 1.024 509 K CA 0.055 56.351 56.287 0.015 0.000 1.077 509 K CB 0.216 32.722 32.500 0.010 0.000 0.833 509 K HN 0.131 nan 8.250 nan 0.000 0.517 510 c N 0.485 119.100 118.600 0.024 0.000 2.478 510 c HA 0.450 5.028 4.570 0.014 0.000 0.379 510 c C 0.618 174.726 174.090 0.030 0.000 1.470 510 c CA -0.885 55.460 56.329 0.028 0.000 2.066 510 c CB 0.726 43.252 42.510 0.026 0.000 2.001 510 c HN 0.278 nan 8.230 nan 0.000 0.550 511 R N -0.286 120.234 120.500 0.033 0.000 2.532 511 R HA 0.477 4.825 4.340 0.014 0.000 0.297 511 R C -1.947 174.383 176.300 0.050 0.000 0.984 511 R CA -0.221 55.901 56.100 0.038 0.000 0.884 511 R CB 1.479 31.797 30.300 0.031 0.000 1.182 511 R HN 0.777 nan 8.270 nan 0.000 0.442 512 c N 2.510 121.148 118.600 0.065 0.000 2.294 512 c HA 0.341 4.919 4.570 0.014 0.000 0.319 512 c C 0.079 174.222 174.090 0.088 0.000 1.164 512 c CA -0.682 55.706 56.329 0.100 0.000 1.497 512 c CB 0.189 42.786 42.510 0.146 0.000 2.061 512 c HN 0.707 nan 8.230 nan 0.000 0.438 513 E N 1.864 122.108 120.200 0.073 0.000 2.149 513 E HA 0.487 4.846 4.350 0.014 0.000 0.255 513 E C 0.846 177.470 176.600 0.039 0.000 0.888 513 E CA 0.436 56.863 56.400 0.045 0.000 0.742 513 E CB 1.016 30.735 29.700 0.032 0.000 1.164 513 E HN 0.991 nan 8.360 nan 0.000 0.422 514 G N 2.934 111.740 108.800 0.010 0.000 2.543 514 G HA2 -0.385 3.584 3.960 0.014 0.000 0.286 514 G HA3 -0.385 3.584 3.960 0.014 0.000 0.286 514 G C 0.744 175.643 174.900 -0.002 0.000 1.153 514 G CA 0.460 45.546 45.100 -0.024 0.000 0.968 514 G HN 0.614 nan 8.290 nan 0.000 0.544 515 T N -1.608 112.975 114.554 0.048 0.000 3.145 515 T HA 0.531 4.890 4.350 0.014 0.000 0.255 515 T C 0.510 175.323 174.700 0.188 0.000 1.039 515 T CA 1.175 63.366 62.100 0.152 0.000 0.928 515 T CB 0.305 69.235 68.868 0.103 0.000 1.029 515 T HN 0.792 nan 8.240 nan 0.000 0.554 516 T N 1.922 116.560 114.554 0.139 0.000 2.797 516 T HA 0.563 4.922 4.350 0.014 0.000 0.279 516 T C -0.531 174.229 174.700 0.100 0.000 0.991 516 T CA -0.507 61.651 62.100 0.097 0.000 0.979 516 T CB 1.964 70.866 68.868 0.057 0.000 0.943 516 T HN 0.039 nan 8.240 nan 0.000 0.444 517 V N 3.615 123.570 119.914 0.069 0.000 2.311 517 V HA 0.295 4.423 4.120 0.014 0.000 0.275 517 V C -0.301 175.808 176.094 0.025 0.000 1.022 517 V CA -0.697 61.630 62.300 0.045 0.000 0.830 517 V CB 1.224 33.054 31.823 0.011 0.000 1.012 517 V HN 0.810 nan 8.190 nan 0.000 0.452 518 D N 4.008 124.426 120.400 0.029 0.000 2.373 518 D HA 0.347 4.996 4.640 0.014 0.000 0.227 518 D C -0.033 176.280 176.300 0.022 0.000 1.091 518 D CA -0.267 53.745 54.000 0.019 0.000 0.840 518 D CB 1.151 41.964 40.800 0.023 0.000 1.060 518 D HN 0.555 nan 8.370 nan 0.000 0.502 519 c N 3.025 121.636 118.600 0.019 0.000 2.660 519 c HA 0.380 4.959 4.570 0.014 0.000 0.265 519 c C 0.816 174.936 174.090 0.050 0.000 1.573 519 c CA -0.706 55.645 56.329 0.036 0.000 1.751 519 c CB -1.424 41.115 42.510 0.048 0.000 3.033 519 c HN 0.451 nan 8.230 nan 0.000 0.511 520 S N 1.766 117.489 115.700 0.037 0.000 2.584 520 S HA 0.130 4.608 4.470 0.014 0.000 0.270 520 S C 0.410 175.039 174.600 0.048 0.000 1.346 520 S CA 0.214 58.440 58.200 0.044 0.000 1.018 520 S CB 0.059 63.278 63.200 0.032 0.000 0.899 520 S HN 0.812 nan 8.310 nan 0.000 0.542 521 N N 1.478 120.211 118.700 0.055 0.000 2.666 521 N HA -0.182 4.567 4.740 0.014 0.000 0.274 521 N C -0.120 175.412 175.510 0.036 0.000 1.043 521 N CA 0.467 53.544 53.050 0.045 0.000 0.782 521 N CB -0.529 37.978 38.487 0.035 0.000 0.912 521 N HN 0.515 nan 8.380 nan 0.000 0.556 522 Q N -0.192 119.630 119.800 0.038 0.000 2.113 522 Q HA 0.272 4.620 4.340 0.014 0.000 0.225 522 Q C -0.608 175.391 176.000 -0.001 0.000 0.786 522 Q CA -0.233 55.582 55.803 0.020 0.000 0.989 522 Q CB 0.641 29.394 28.738 0.025 0.000 1.174 522 Q HN 0.362 nan 8.270 nan 0.000 0.470 523 K N 0.109 120.508 120.400 -0.002 0.000 3.181 523 K HA -0.165 4.163 4.320 0.014 0.000 0.269 523 K C -1.188 175.362 176.600 -0.084 0.000 1.097 523 K CA 0.319 56.589 56.287 -0.029 0.000 0.783 523 K CB -1.444 31.043 32.500 -0.023 0.000 1.267 523 K HN 0.232 nan 8.250 nan 0.000 0.484 524 L N 0.204 121.350 121.223 -0.128 0.000 2.322 524 L HA 0.298 4.647 4.340 0.014 0.000 0.279 524 L C 1.367 177.866 176.870 -0.617 0.000 1.036 524 L CA -0.822 53.855 54.840 -0.272 0.000 0.807 524 L CB 1.213 43.165 42.059 -0.177 0.000 1.226 524 L HN 0.201 nan 8.230 nan 0.000 0.433 525 N N 0.331 118.704 118.700 -0.545 0.000 2.349 525 N HA 0.010 4.758 4.740 0.014 0.000 0.180 525 N C -0.230 174.871 175.510 -0.682 0.000 1.024 525 N CA 0.539 53.236 53.050 -0.587 0.000 0.869 525 N CB 0.539 38.870 38.487 -0.261 0.000 1.022 525 N HN 0.286 nan 8.380 nan 0.000 0.433 526 K N 0.770 120.962 120.400 -0.348 0.000 2.316 526 K HA 0.478 4.807 4.320 0.014 0.000 0.251 526 K C 0.001 176.697 176.600 0.161 0.000 0.934 526 K CA -0.680 55.603 56.287 -0.006 0.000 0.802 526 K CB 2.091 34.574 32.500 -0.028 0.000 1.171 526 K HN 0.077 nan 8.250 nan 0.000 0.426 527 I N 3.287 124.063 120.570 0.343 0.000 2.752 527 I HA 0.045 4.224 4.170 0.014 0.000 0.289 527 I C -1.786 174.376 176.117 0.075 0.000 1.197 527 I CA -1.305 60.149 61.300 0.257 0.000 1.432 527 I CB 0.049 38.132 38.000 0.139 0.000 1.359 527 I HN 0.419 nan 8.210 nan 0.000 0.571 528 P HA -0.036 nan 4.420 nan 0.000 0.267 528 P C 0.737 177.988 177.300 -0.081 0.000 1.201 528 P CA -0.119 62.972 63.100 -0.015 0.000 0.775 528 P CB 0.575 32.278 31.700 0.005 0.000 0.854 529 E N 0.850 120.971 120.200 -0.132 0.000 2.021 529 E HA -0.183 4.176 4.350 0.014 0.000 0.200 529 E C 0.221 176.564 176.600 -0.428 0.000 1.015 529 E CA 1.615 57.826 56.400 -0.314 0.000 0.824 529 E CB -0.155 29.335 29.700 -0.349 0.000 0.762 529 E HN 0.526 nan 8.360 nan 0.000 0.454 530 H N 0.040 119.085 119.070 -0.042 0.000 2.541 530 H HA 0.222 4.787 4.556 0.014 0.000 0.246 530 H C -0.129 175.154 175.328 -0.073 0.000 1.341 530 H CA -0.429 55.586 56.048 -0.054 0.000 1.469 530 H CB 0.105 29.843 29.762 -0.040 0.000 1.472 530 H HN 0.009 nan 8.280 nan 0.000 0.503 531 I N 3.814 124.379 120.570 -0.009 0.000 2.517 531 I HA 0.089 4.268 4.170 0.014 0.000 0.285 531 I C -2.003 174.045 176.117 -0.115 0.000 1.106 531 I CA -1.690 59.569 61.300 -0.068 0.000 1.402 531 I CB 0.159 38.109 38.000 -0.084 0.000 1.399 531 I HN 0.107 nan 8.210 nan 0.000 0.535 532 P HA 0.113 nan 4.420 nan 0.000 0.271 532 P C 0.556 177.615 177.300 -0.401 0.000 1.216 532 P CA -0.345 62.539 63.100 -0.361 0.000 0.771 532 P CB 0.691 31.984 31.700 -0.678 0.000 0.864 533 Q N 1.522 121.206 119.800 -0.195 0.000 2.364 533 Q HA -0.180 4.169 4.340 0.014 0.000 0.209 533 Q C 1.167 177.152 176.000 -0.025 0.000 0.977 533 Q CA 1.369 57.130 55.803 -0.070 0.000 0.885 533 Q CB -0.202 28.538 28.738 0.005 0.000 0.941 533 Q HN 0.694 nan 8.270 nan 0.000 0.464 534 Y N -2.013 118.308 120.300 0.034 0.000 2.511 534 Y HA 0.213 4.771 4.550 0.014 0.000 0.279 534 Y C 0.956 176.878 175.900 0.036 0.000 1.157 534 Y CA 0.038 58.157 58.100 0.031 0.000 1.300 534 Y CB -0.266 38.208 38.460 0.023 0.000 1.052 534 Y HN -0.215 nan 8.280 nan 0.000 0.529 535 T N 0.465 114.956 114.554 -0.105 0.000 2.926 535 T HA 0.412 4.771 4.350 0.014 0.000 0.307 535 T C 0.930 175.697 174.700 0.112 0.000 1.059 535 T CA 0.341 62.456 62.100 0.026 0.000 1.122 535 T CB 1.396 70.174 68.868 -0.149 0.000 0.972 535 T HN 0.519 nan 8.240 nan 0.000 0.545 536 A N 3.083 125.982 122.820 0.130 0.000 2.242 536 A HA 0.402 4.730 4.320 0.014 0.000 0.205 536 A C 0.613 178.234 177.584 0.063 0.000 1.353 536 A CA -0.128 51.965 52.037 0.095 0.000 1.005 536 A CB 0.245 19.303 19.000 0.096 0.000 1.127 536 A HN 0.815 nan 8.150 nan 0.000 0.498 537 E N 0.285 120.521 120.200 0.060 0.000 2.265 537 E HA 0.497 4.856 4.350 0.014 0.000 0.262 537 E C -1.996 174.618 176.600 0.023 0.000 0.889 537 E CA -0.600 55.819 56.400 0.032 0.000 0.789 537 E CB 1.315 31.029 29.700 0.024 0.000 1.221 537 E HN 0.169 nan 8.360 nan 0.000 0.414 538 L N 4.753 125.981 121.223 0.009 0.000 2.272 538 L HA 0.480 4.828 4.340 0.014 0.000 0.289 538 L C -0.882 175.936 176.870 -0.086 0.000 1.032 538 L CA -0.227 54.605 54.840 -0.013 0.000 0.810 538 L CB 0.934 43.015 42.059 0.036 0.000 1.205 538 L HN 0.520 nan 8.230 nan 0.000 0.422 539 R N 6.172 126.623 120.500 -0.081 0.000 2.288 539 R HA 0.399 4.747 4.340 0.014 0.000 0.326 539 R C -0.236 175.987 176.300 -0.127 0.000 0.959 539 R CA -0.360 55.677 56.100 -0.105 0.000 0.834 539 R CB 1.015 31.290 30.300 -0.041 0.000 1.157 539 R HN 0.754 nan 8.270 nan 0.000 0.470 540 L N 2.498 123.564 121.223 -0.262 0.000 2.959 540 L HA 0.125 4.474 4.340 0.014 0.000 0.259 540 L C 0.228 177.069 176.870 -0.049 0.000 1.185 540 L CA -0.338 54.371 54.840 -0.218 0.000 0.998 540 L CB 0.004 41.664 42.059 -0.664 0.000 1.337 540 L HN 0.575 nan 8.230 nan 0.000 0.555 541 N N -0.902 117.773 118.700 -0.041 0.000 2.416 541 N HA -0.041 4.708 4.740 0.014 0.000 0.246 541 N C 0.188 175.757 175.510 0.100 0.000 1.260 541 N CA -0.179 52.900 53.050 0.049 0.000 0.897 541 N CB 0.106 38.609 38.487 0.027 0.000 1.110 541 N HN 0.057 nan 8.380 nan 0.000 0.439 542 N N -0.246 118.526 118.700 0.120 0.000 2.756 542 N HA -0.185 4.564 4.740 0.014 0.000 0.248 542 N C -1.207 174.379 175.510 0.127 0.000 1.062 542 N CA 0.488 53.602 53.050 0.107 0.000 0.696 542 N CB -1.036 37.494 38.487 0.072 0.000 0.946 542 N HN 0.704 nan 8.380 nan 0.000 0.548 543 N N 0.629 119.446 118.700 0.195 0.000 3.294 543 N HA 0.275 5.023 4.740 0.014 0.000 0.355 543 N C -0.157 175.452 175.510 0.165 0.000 1.497 543 N CA -0.330 52.832 53.050 0.187 0.000 0.707 543 N CB 0.730 39.403 38.487 0.311 0.000 1.732 543 N HN 0.226 nan 8.380 nan 0.000 0.640 544 E N 0.677 120.916 120.200 0.065 0.000 3.588 544 E HA 0.275 4.634 4.350 0.014 0.000 0.213 544 E C -0.965 175.621 176.600 -0.023 0.000 1.168 544 E CA -0.393 56.032 56.400 0.043 0.000 1.254 544 E CB -0.479 29.221 29.700 0.000 0.000 1.302 544 E HN 0.245 nan 8.360 nan 0.000 0.429 545 F N 1.098 121.097 119.950 0.082 0.000 2.529 545 F HA 0.088 4.623 4.527 0.014 0.000 0.365 545 F C 1.580 177.398 175.800 0.031 0.000 1.102 545 F CA 0.563 58.606 58.000 0.072 0.000 1.271 545 F CB 1.403 40.481 39.000 0.130 0.000 1.120 545 F HN 0.148 nan 8.300 nan 0.000 0.579 546 T N 1.344 115.982 114.554 0.140 0.000 3.087 546 T HA 0.158 4.516 4.350 0.014 0.000 0.237 546 T C -0.173 174.563 174.700 0.059 0.000 0.990 546 T CA 0.192 62.338 62.100 0.076 0.000 1.160 546 T CB 0.380 69.263 68.868 0.025 0.000 0.923 546 T HN 0.322 nan 8.240 nan 0.000 0.442 547 V N 2.112 122.061 119.914 0.058 0.000 2.686 547 V HA 0.516 4.645 4.120 0.014 0.000 0.306 547 V C -1.674 174.421 176.094 0.001 0.000 1.065 547 V CA -1.213 61.090 62.300 0.004 0.000 0.894 547 V CB 1.713 33.526 31.823 -0.018 0.000 1.004 547 V HN 0.328 nan 8.190 nan 0.000 0.424 548 L N 6.410 127.571 121.223 -0.103 0.000 2.295 548 L HA 0.487 4.836 4.340 0.014 0.000 0.288 548 L C 0.541 177.313 176.870 -0.164 0.000 1.079 548 L CA -0.053 54.674 54.840 -0.189 0.000 0.830 548 L CB 0.739 42.541 42.059 -0.429 0.000 1.200 548 L HN 0.704 nan 8.230 nan 0.000 0.438 549 E N 1.794 121.938 120.200 -0.093 0.000 2.314 549 E HA 0.419 4.778 4.350 0.014 0.000 0.262 549 E C -0.035 176.502 176.600 -0.104 0.000 1.093 549 E CA -0.745 55.605 56.400 -0.084 0.000 0.908 549 E CB 1.240 30.914 29.700 -0.042 0.000 1.091 549 E HN 0.667 nan 8.360 nan 0.000 0.425 550 A N 1.308 124.079 122.820 -0.082 0.000 2.491 550 A HA 0.071 4.399 4.320 0.014 0.000 0.261 550 A C 0.646 178.202 177.584 -0.047 0.000 1.101 550 A CA 0.397 52.396 52.037 -0.064 0.000 0.772 550 A CB 0.339 19.311 19.000 -0.047 0.000 1.043 550 A HN 0.614 nan 8.150 nan 0.000 0.501 551 T N 1.590 116.122 114.554 -0.036 0.000 3.125 551 T HA 0.377 4.735 4.350 0.014 0.000 0.252 551 T C 1.433 176.108 174.700 -0.042 0.000 0.981 551 T CA 1.477 63.547 62.100 -0.050 0.000 1.069 551 T CB -0.482 68.333 68.868 -0.089 0.000 1.091 551 T HN 2.166 nan 8.240 nan 0.000 0.460 552 G N 2.196 111.004 108.800 0.012 0.000 2.212 552 G HA2 -0.277 3.691 3.960 0.014 0.000 0.267 552 G HA3 -0.277 3.691 3.960 0.014 0.000 0.267 552 G C 0.878 175.759 174.900 -0.032 0.000 1.002 552 G CA 0.837 45.954 45.100 0.030 0.000 0.729 552 G HN 0.849 nan 8.290 nan 0.000 0.517 553 I N -4.122 116.346 120.570 -0.169 0.000 3.251 553 I HA 0.294 4.473 4.170 0.014 0.000 0.277 553 I C 2.029 177.991 176.117 -0.257 0.000 1.268 553 I CA 0.414 61.563 61.300 -0.252 0.000 1.449 553 I CB -0.281 37.491 38.000 -0.380 0.000 1.083 553 I HN 0.082 nan 8.210 nan 0.000 0.464 554 F N 1.738 121.720 119.950 0.054 0.000 2.710 554 F HA 0.144 4.679 4.527 0.014 0.000 0.298 554 F C 2.347 178.186 175.800 0.066 0.000 1.137 554 F CA 0.389 58.435 58.000 0.077 0.000 1.444 554 F CB -0.152 38.926 39.000 0.130 0.000 1.111 554 F HN -0.085 nan 8.300 nan 0.000 0.580 555 K N 0.795 121.300 120.400 0.175 0.000 2.147 555 K HA -0.138 4.191 4.320 0.014 0.000 0.205 555 K C 1.522 178.179 176.600 0.094 0.000 1.049 555 K CA 1.428 57.788 56.287 0.122 0.000 0.936 555 K CB -0.195 32.352 32.500 0.079 0.000 0.722 555 K HN 0.190 nan 8.250 nan 0.000 0.446 556 K N 1.064 121.508 120.400 0.073 0.000 3.167 556 K HA 0.284 4.612 4.320 0.014 0.000 0.208 556 K C -0.224 176.411 176.600 0.058 0.000 1.159 556 K CA -0.116 56.205 56.287 0.055 0.000 1.018 556 K CB -0.119 32.400 32.500 0.031 0.000 0.927 556 K HN 0.020 nan 8.250 nan 0.000 0.476 557 L N 1.044 122.327 121.223 0.100 0.000 2.529 557 L HA 0.288 4.636 4.340 0.014 0.000 0.246 557 L C -1.801 175.136 176.870 0.112 0.000 1.394 557 L CA -1.681 53.221 54.840 0.104 0.000 0.906 557 L CB 2.179 44.331 42.059 0.157 0.000 1.170 557 L HN 0.135 nan 8.230 nan 0.000 0.501 558 P HA -0.031 nan 4.420 nan 0.000 0.241 558 P C 0.941 178.284 177.300 0.072 0.000 1.191 558 P CA 0.555 63.702 63.100 0.077 0.000 0.771 558 P CB 0.664 32.403 31.700 0.064 0.000 0.929 559 Q N -0.714 119.134 119.800 0.080 0.000 2.376 559 Q HA 0.136 4.485 4.340 0.014 0.000 0.206 559 Q C 0.641 176.686 176.000 0.076 0.000 0.921 559 Q CA -0.027 55.824 55.803 0.080 0.000 0.911 559 Q CB -0.703 28.098 28.738 0.105 0.000 1.032 559 Q HN 0.143 nan 8.270 nan 0.000 0.510 560 L N 1.620 122.893 121.223 0.084 0.000 2.584 560 L HA -0.037 4.311 4.340 0.014 0.000 0.272 560 L C 0.473 177.368 176.870 0.043 0.000 1.195 560 L CA 0.814 55.701 54.840 0.078 0.000 0.920 560 L CB 0.433 42.566 42.059 0.124 0.000 1.173 560 L HN 0.071 nan 8.230 nan 0.000 0.489 561 R N 3.574 124.089 120.500 0.026 0.000 2.394 561 R HA 0.261 4.610 4.340 0.014 0.000 0.220 561 R C -0.072 176.216 176.300 -0.020 0.000 0.887 561 R CA 0.085 56.186 56.100 0.002 0.000 1.034 561 R CB 0.197 30.501 30.300 0.007 0.000 1.179 561 R HN 0.550 nan 8.270 nan 0.000 0.561 562 K N 0.855 121.246 120.400 -0.016 0.000 2.525 562 K HA 0.479 4.808 4.320 0.014 0.000 0.254 562 K C -1.500 175.079 176.600 -0.034 0.000 0.934 562 K CA -0.482 55.787 56.287 -0.031 0.000 0.802 562 K CB 1.818 34.306 32.500 -0.021 0.000 1.295 562 K HN -0.123 nan 8.250 nan 0.000 0.433 563 I N 2.823 123.364 120.570 -0.048 0.000 2.499 563 I HA 0.224 4.403 4.170 0.014 0.000 0.288 563 I C -0.861 175.205 176.117 -0.084 0.000 1.048 563 I CA -0.938 60.322 61.300 -0.066 0.000 1.062 563 I CB 1.987 39.981 38.000 -0.011 0.000 1.238 563 I HN 0.453 nan 8.210 nan 0.000 0.426 564 N N 5.947 124.530 118.700 -0.194 0.000 2.558 564 N HA 0.360 5.109 4.740 0.014 0.000 0.242 564 N C -0.593 174.769 175.510 -0.246 0.000 0.979 564 N CA -0.218 52.751 53.050 -0.134 0.000 0.931 564 N CB 0.525 38.964 38.487 -0.079 0.000 1.122 564 N HN 0.431 nan 8.380 nan 0.000 0.508 565 F N 0.600 120.548 119.950 -0.004 0.000 2.647 565 F HA 0.285 4.821 4.527 0.014 0.000 0.300 565 F C 1.076 176.885 175.800 0.015 0.000 1.106 565 F CA -0.381 57.600 58.000 -0.033 0.000 1.313 565 F CB 0.406 39.380 39.000 -0.044 0.000 1.007 565 F HN 0.223 nan 8.300 nan 0.000 0.536 566 S N 1.020 116.814 115.700 0.158 0.000 2.559 566 S HA -0.099 4.380 4.470 0.014 0.000 0.282 566 S C 0.622 175.302 174.600 0.133 0.000 1.336 566 S CA -0.067 58.209 58.200 0.127 0.000 1.037 566 S CB -0.022 63.226 63.200 0.081 0.000 0.853 566 S HN 0.475 nan 8.310 nan 0.000 0.523 567 N N 1.821 120.593 118.700 0.120 0.000 2.725 567 N HA -0.185 4.564 4.740 0.014 0.000 0.251 567 N C -0.398 175.199 175.510 0.145 0.000 1.031 567 N CA 0.554 53.672 53.050 0.113 0.000 0.720 567 N CB -1.159 37.382 38.487 0.090 0.000 0.930 567 N HN 0.577 nan 8.380 nan 0.000 0.543 568 N N 0.795 119.600 118.700 0.175 0.000 2.992 568 N HA 0.375 5.124 4.740 0.014 0.000 0.338 568 N C 0.306 175.904 175.510 0.146 0.000 1.376 568 N CA -0.388 52.786 53.050 0.207 0.000 0.778 568 N CB 0.755 39.437 38.487 0.325 0.000 1.232 568 N HN 0.202 nan 8.380 nan 0.000 0.581 569 K N 0.783 121.270 120.400 0.144 0.000 3.098 569 K HA 0.470 4.799 4.320 0.014 0.000 0.170 569 K C -0.989 175.662 176.600 0.085 0.000 1.106 569 K CA -0.195 56.148 56.287 0.094 0.000 0.864 569 K CB -0.193 32.348 32.500 0.069 0.000 1.047 569 K HN 0.330 nan 8.250 nan 0.000 0.609 570 I N 2.302 122.920 120.570 0.081 0.000 2.352 570 I HA 0.034 4.212 4.170 0.014 0.000 0.290 570 I C 1.392 177.520 176.117 0.019 0.000 1.036 570 I CA -0.265 61.062 61.300 0.046 0.000 1.336 570 I CB 1.572 39.574 38.000 0.004 0.000 1.407 570 I HN 0.553 nan 8.210 nan 0.000 0.497 571 T N 0.106 114.664 114.554 0.006 0.000 3.039 571 T HA 0.126 4.485 4.350 0.014 0.000 0.250 571 T C 0.347 175.032 174.700 -0.026 0.000 1.052 571 T CA 0.177 62.274 62.100 -0.005 0.000 1.125 571 T CB 0.180 69.045 68.868 -0.006 0.000 0.908 571 T HN 0.473 nan 8.240 nan 0.000 0.473 572 D N -0.371 120.004 120.400 -0.041 0.000 2.645 572 D HA 0.593 5.242 4.640 0.014 0.000 0.228 572 D C -1.545 174.695 176.300 -0.100 0.000 1.148 572 D CA -0.840 53.119 54.000 -0.068 0.000 0.860 572 D CB 1.951 42.712 40.800 -0.064 0.000 1.548 572 D HN 0.282 nan 8.370 nan 0.000 0.460 573 I N 1.889 122.380 120.570 -0.132 0.000 2.418 573 I HA 0.286 4.465 4.170 0.014 0.000 0.287 573 I C 0.306 176.317 176.117 -0.175 0.000 1.008 573 I CA -0.775 60.419 61.300 -0.175 0.000 1.104 573 I CB 1.860 39.746 38.000 -0.190 0.000 1.264 573 I HN 0.186 nan 8.210 nan 0.000 0.438 574 E N 4.460 124.561 120.200 -0.164 0.000 2.374 574 E HA 0.099 4.457 4.350 0.014 0.000 0.260 574 E C -0.220 176.295 176.600 -0.142 0.000 1.101 574 E CA -0.514 55.804 56.400 -0.136 0.000 0.907 574 E CB 1.099 30.733 29.700 -0.110 0.000 1.014 574 E HN 0.496 nan 8.360 nan 0.000 0.427 575 E N 0.578 120.705 120.200 -0.121 0.000 2.406 575 E HA 0.049 4.407 4.350 0.014 0.000 0.258 575 E C 0.231 176.794 176.600 -0.062 0.000 1.043 575 E CA 0.549 56.890 56.400 -0.100 0.000 0.929 575 E CB -0.100 29.542 29.700 -0.097 0.000 0.969 575 E HN 0.767 nan 8.360 nan 0.000 0.462 576 G N 3.053 111.834 108.800 -0.032 0.000 2.148 576 G HA2 -0.275 3.694 3.960 0.014 0.000 0.203 576 G HA3 -0.275 3.694 3.960 0.014 0.000 0.203 576 G C 0.742 175.620 174.900 -0.038 0.000 0.993 576 G CA 0.190 45.291 45.100 0.000 0.000 0.661 576 G HN 0.708 nan 8.290 nan 0.000 0.518 577 A N -0.667 122.058 122.820 -0.159 0.000 2.121 577 A HA 0.497 4.825 4.320 0.014 0.000 0.218 577 A C 1.228 178.542 177.584 -0.450 0.000 1.154 577 A CA 1.676 53.480 52.037 -0.388 0.000 0.679 577 A CB -0.268 18.319 19.000 -0.689 0.000 0.795 577 A HN 0.819 nan 8.150 nan 0.000 0.458 578 F N -0.159 119.856 119.950 0.108 0.000 2.835 578 F HA 0.269 4.804 4.527 0.014 0.000 0.342 578 F C 0.382 176.246 175.800 0.106 0.000 1.202 578 F CA -1.128 56.917 58.000 0.076 0.000 1.240 578 F CB 0.210 39.199 39.000 -0.018 0.000 1.005 578 F HN 0.196 nan 8.300 nan 0.000 0.507 579 E N 0.827 121.178 120.200 0.252 0.000 2.415 579 E HA 0.283 4.641 4.350 0.014 0.000 0.263 579 E C 1.316 178.041 176.600 0.209 0.000 0.995 579 E CA 0.929 57.439 56.400 0.184 0.000 0.915 579 E CB 0.592 30.363 29.700 0.119 0.000 0.951 579 E HN 0.638 nan 8.360 nan 0.000 0.449 580 G N 3.175 112.071 108.800 0.160 0.000 2.168 580 G HA2 -0.336 3.632 3.960 0.014 0.000 0.257 580 G HA3 -0.336 3.632 3.960 0.014 0.000 0.257 580 G C 0.463 175.461 174.900 0.162 0.000 0.997 580 G CA 0.355 45.541 45.100 0.143 0.000 0.708 580 G HN 0.744 nan 8.290 nan 0.000 0.520 581 A N 0.729 123.649 122.820 0.167 0.000 3.033 581 A HA 0.618 4.947 4.320 0.014 0.000 0.250 581 A C 1.899 179.512 177.584 0.048 0.000 1.633 581 A CA 1.264 53.364 52.037 0.106 0.000 1.290 581 A CB -0.590 18.411 19.000 0.001 0.000 1.048 581 A HN 1.545 nan 8.150 nan 0.000 0.648 582 S N -1.295 114.444 115.700 0.064 0.000 2.547 582 S HA -0.027 4.452 4.470 0.014 0.000 0.235 582 S C 1.573 176.188 174.600 0.025 0.000 0.980 582 S CA 1.007 59.233 58.200 0.043 0.000 0.941 582 S CB -0.142 63.088 63.200 0.050 0.000 0.763 582 S HN 0.653 nan 8.310 nan 0.000 0.532 583 G N 1.257 110.073 108.800 0.027 0.000 2.595 583 G HA2 0.213 4.181 3.960 0.014 0.000 0.213 583 G HA3 0.213 4.181 3.960 0.014 0.000 0.213 583 G C 0.513 175.409 174.900 -0.007 0.000 1.141 583 G CA 0.376 45.487 45.100 0.018 0.000 0.806 583 G HN 0.667 nan 8.290 nan 0.000 0.530 584 V N 0.194 120.087 119.914 -0.034 0.000 2.637 584 V HA 0.301 4.430 4.120 0.014 0.000 0.296 584 V C 0.863 176.914 176.094 -0.072 0.000 1.046 584 V CA 0.225 62.486 62.300 -0.064 0.000 1.066 584 V CB 0.966 32.716 31.823 -0.122 0.000 0.968 584 V HN 0.306 nan 8.190 nan 0.000 0.483 585 N N 2.862 121.525 118.700 -0.062 0.000 2.305 585 N HA 0.104 4.852 4.740 0.014 0.000 0.179 585 N C 0.144 175.602 175.510 -0.086 0.000 1.019 585 N CA 0.813 53.825 53.050 -0.063 0.000 0.869 585 N CB 0.191 38.652 38.487 -0.044 0.000 1.000 585 N HN 0.961 nan 8.380 nan 0.000 0.431 586 E N 1.287 121.434 120.200 -0.088 0.000 2.290 586 E HA 0.357 4.715 4.350 0.014 0.000 0.274 586 E C -1.309 175.232 176.600 -0.098 0.000 0.889 586 E CA -0.814 55.530 56.400 -0.093 0.000 0.760 586 E CB 1.631 31.292 29.700 -0.065 0.000 1.206 586 E HN 0.188 nan 8.360 nan 0.000 0.419 587 I N 1.106 121.607 120.570 -0.115 0.000 2.509 587 I HA 0.524 4.702 4.170 0.014 0.000 0.293 587 I C -1.463 174.653 176.117 -0.001 0.000 1.020 587 I CA -1.254 60.006 61.300 -0.066 0.000 1.088 587 I CB 1.491 39.407 38.000 -0.140 0.000 1.267 587 I HN 0.525 nan 8.210 nan 0.000 0.430 588 L N 6.801 128.064 121.223 0.066 0.000 2.298 588 L HA 0.448 4.797 4.340 0.014 0.000 0.284 588 L C 0.093 177.060 176.870 0.161 0.000 1.013 588 L CA -0.409 54.479 54.840 0.080 0.000 0.824 588 L CB 1.766 43.857 42.059 0.053 0.000 1.221 588 L HN 0.761 nan 8.230 nan 0.000 0.418 589 L N 1.462 122.770 121.223 0.143 0.000 2.858 589 L HA 0.118 4.466 4.340 0.014 0.000 0.251 589 L C 1.242 178.191 176.870 0.132 0.000 1.149 589 L CA 0.050 54.990 54.840 0.166 0.000 0.955 589 L CB 0.916 43.073 42.059 0.164 0.000 1.289 589 L HN 0.704 nan 8.230 nan 0.000 0.542 590 T N -0.859 113.761 114.554 0.110 0.000 2.934 590 T HA -0.065 4.294 4.350 0.014 0.000 0.321 590 T C 0.844 175.604 174.700 0.100 0.000 1.080 590 T CA 0.544 62.703 62.100 0.098 0.000 1.132 590 T CB 0.350 69.267 68.868 0.082 0.000 1.039 590 T HN 0.302 nan 8.240 nan 0.000 0.543 591 S N 3.547 119.303 115.700 0.092 0.000 3.527 591 S HA -0.128 4.351 4.470 0.014 0.000 0.409 591 S C 0.015 174.668 174.600 0.088 0.000 0.900 591 S CA 0.476 58.726 58.200 0.084 0.000 1.320 591 S CB -1.555 61.693 63.200 0.080 0.000 0.915 591 S HN 0.862 nan 8.310 nan 0.000 0.575 592 N N 0.290 119.039 118.700 0.082 0.000 3.379 592 N HA 0.474 5.223 4.740 0.014 0.000 0.350 592 N C 0.311 175.856 175.510 0.058 0.000 1.553 592 N CA -0.783 52.314 53.050 0.078 0.000 0.712 592 N CB 0.868 39.406 38.487 0.084 0.000 1.880 592 N HN 0.270 nan 8.380 nan 0.000 0.648 593 R N 0.364 120.893 120.500 0.048 0.000 2.659 593 R HA 0.411 4.759 4.340 0.014 0.000 0.418 593 R C -0.487 175.827 176.300 0.022 0.000 1.076 593 R CA -0.219 55.900 56.100 0.032 0.000 1.093 593 R CB 0.138 30.455 30.300 0.028 0.000 1.400 593 R HN 0.322 nan 8.270 nan 0.000 0.583 594 L N 1.141 122.382 121.223 0.029 0.000 2.462 594 L HA 0.027 4.376 4.340 0.014 0.000 0.272 594 L C 1.407 178.287 176.870 0.017 0.000 1.166 594 L CA 0.413 55.266 54.840 0.022 0.000 0.880 594 L CB 0.684 42.769 42.059 0.043 0.000 1.142 594 L HN 0.211 nan 8.230 nan 0.000 0.473 595 E N 2.529 122.730 120.200 0.001 0.000 2.340 595 E HA 0.037 4.396 4.350 0.014 0.000 0.194 595 E C -0.104 176.491 176.600 -0.009 0.000 0.996 595 E CA 0.188 56.584 56.400 -0.006 0.000 0.869 595 E CB 0.507 30.198 29.700 -0.015 0.000 0.835 595 E HN 0.816 nan 8.360 nan 0.000 0.493 596 N N -1.858 116.834 118.700 -0.013 0.000 3.261 596 N HA 0.216 4.965 4.740 0.014 0.000 0.248 596 N C -1.260 174.231 175.510 -0.032 0.000 1.498 596 N CA -0.718 52.320 53.050 -0.020 0.000 0.884 596 N CB 1.510 39.973 38.487 -0.039 0.000 1.428 596 N HN -0.213 nan 8.380 nan 0.000 0.517 597 V N -0.308 119.565 119.914 -0.069 0.000 2.864 597 V HA 0.593 4.721 4.120 0.014 0.000 0.314 597 V C -0.813 175.190 176.094 -0.151 0.000 1.073 597 V CA -0.518 61.721 62.300 -0.101 0.000 0.956 597 V CB 1.581 33.303 31.823 -0.169 0.000 1.023 597 V HN 0.725 nan 8.190 nan 0.000 0.435 598 Q N -0.420 119.290 119.800 -0.150 0.000 2.320 598 Q HA 0.325 4.673 4.340 0.014 0.000 0.272 598 Q C 0.350 176.285 176.000 -0.109 0.000 1.023 598 Q CA -0.647 55.087 55.803 -0.115 0.000 0.855 598 Q CB 1.962 30.602 28.738 -0.164 0.000 1.367 598 Q HN 1.021 nan 8.270 nan 0.000 0.406 599 H N 0.509 119.559 119.070 -0.033 0.000 2.387 599 H HA -0.113 4.451 4.556 0.014 0.000 0.299 599 H C 1.192 176.533 175.328 0.022 0.000 1.099 599 H CA 1.527 57.635 56.048 0.101 0.000 1.315 599 H CB 0.176 29.996 29.762 0.097 0.000 1.380 599 H HN 0.357 nan 8.280 nan 0.000 0.513 600 K N 0.467 120.472 120.400 -0.659 0.000 2.207 600 K HA -0.212 4.117 4.320 0.014 0.000 0.208 600 K C 2.099 178.535 176.600 -0.273 0.000 1.046 600 K CA 2.105 58.139 56.287 -0.422 0.000 0.929 600 K CB -0.306 31.950 32.500 -0.407 0.000 0.720 600 K HN 0.478 nan 8.250 nan 0.000 0.463 601 M N -1.604 117.741 119.600 -0.425 0.000 2.229 601 M HA -0.084 4.404 4.480 0.014 0.000 0.264 601 M C 0.660 176.702 176.300 -0.430 0.000 1.063 601 M CA 1.388 56.344 55.300 -0.574 0.000 1.114 601 M CB 0.076 32.063 32.600 -1.022 0.000 1.387 601 M HN 0.038 nan 8.290 nan 0.000 0.420 602 F N -0.456 119.553 119.950 0.099 0.000 2.654 602 F HA 0.250 4.786 4.527 0.014 0.000 0.303 602 F C 0.697 176.553 175.800 0.093 0.000 1.099 602 F CA -0.737 57.323 58.000 0.099 0.000 1.270 602 F CB -0.067 38.959 39.000 0.042 0.000 1.024 602 F HN -0.116 nan 8.300 nan 0.000 0.548 603 K N 1.011 121.518 120.400 0.179 0.000 2.484 603 K HA 0.317 4.646 4.320 0.014 0.000 0.280 603 K C 1.247 177.950 176.600 0.173 0.000 1.013 603 K CA 1.313 57.688 56.287 0.147 0.000 1.029 603 K CB 0.238 32.786 32.500 0.080 0.000 0.902 603 K HN 0.410 nan 8.250 nan 0.000 0.481 604 G N 3.292 112.178 108.800 0.143 0.000 2.284 604 G HA2 -0.226 3.743 3.960 0.014 0.000 0.216 604 G HA3 -0.226 3.743 3.960 0.014 0.000 0.216 604 G C 0.001 174.960 174.900 0.098 0.000 1.009 604 G CA -0.007 45.175 45.100 0.136 0.000 0.625 604 G HN 0.534 nan 8.290 nan 0.000 0.501 605 L N 1.870 123.137 121.223 0.072 0.000 2.387 605 L HA 0.385 4.734 4.340 0.014 0.000 0.267 605 L C 1.404 178.275 176.870 0.002 0.000 1.197 605 L CA -0.569 54.261 54.840 -0.015 0.000 1.070 605 L CB 0.714 42.704 42.059 -0.114 0.000 1.349 605 L HN 0.007 nan 8.230 nan 0.000 0.422 606 E N 0.238 120.448 120.200 0.016 0.000 2.274 606 E HA -0.046 4.312 4.350 0.014 0.000 0.194 606 E C 1.358 177.963 176.600 0.007 0.000 0.996 606 E CA 0.624 57.038 56.400 0.024 0.000 0.840 606 E CB 0.419 30.139 29.700 0.035 0.000 0.772 606 E HN 0.497 nan 8.360 nan 0.000 0.491 607 S N -0.067 115.626 115.700 -0.012 0.000 2.578 607 S HA 0.121 4.600 4.470 0.014 0.000 0.228 607 S C 0.487 175.062 174.600 -0.043 0.000 1.022 607 S CA -0.546 57.643 58.200 -0.018 0.000 0.967 607 S CB 0.524 63.716 63.200 -0.013 0.000 0.914 607 S HN 0.115 nan 8.310 nan 0.000 0.515 608 L N 3.016 124.198 121.223 -0.069 0.000 2.822 608 L HA -0.104 4.245 4.340 0.014 0.000 0.288 608 L C 0.828 177.643 176.870 -0.091 0.000 1.182 608 L CA 0.843 55.619 54.840 -0.107 0.000 0.936 608 L CB 0.328 42.295 42.059 -0.154 0.000 1.269 608 L HN -0.031 nan 8.230 nan 0.000 0.476 609 K N 1.604 121.953 120.400 -0.085 0.000 2.354 609 K HA 0.236 4.565 4.320 0.014 0.000 0.194 609 K C -0.236 176.309 176.600 -0.091 0.000 1.045 609 K CA 0.469 56.711 56.287 -0.074 0.000 1.026 609 K CB 0.595 33.062 32.500 -0.054 0.000 0.866 609 K HN 0.710 nan 8.250 nan 0.000 0.530 610 T N 0.624 115.113 114.554 -0.109 0.000 3.109 610 T HA 0.351 4.710 4.350 0.014 0.000 0.311 610 T C -1.958 172.660 174.700 -0.136 0.000 1.011 610 T CA -0.648 61.387 62.100 -0.109 0.000 1.026 610 T CB 1.466 70.286 68.868 -0.080 0.000 1.047 610 T HN -0.151 nan 8.240 nan 0.000 0.448 611 L N 4.351 125.481 121.223 -0.155 0.000 2.345 611 L HA 0.730 5.078 4.340 0.014 0.000 0.274 611 L C -0.936 175.878 176.870 -0.094 0.000 0.999 611 L CA -0.797 53.942 54.840 -0.168 0.000 0.849 611 L CB 1.191 43.084 42.059 -0.277 0.000 1.220 611 L HN 0.628 nan 8.230 nan 0.000 0.422 612 M N 5.272 124.847 119.600 -0.041 0.000 2.084 612 M HA 0.377 4.865 4.480 0.014 0.000 0.351 612 M C -0.106 176.222 176.300 0.047 0.000 1.240 612 M CA 0.411 55.712 55.300 0.003 0.000 1.083 612 M CB 0.721 33.330 32.600 0.015 0.000 1.593 612 M HN 0.617 nan 8.290 nan 0.000 0.463 613 L N 2.860 124.123 121.223 0.067 0.000 3.069 613 L HA 0.359 4.707 4.340 0.014 0.000 0.271 613 L C 0.644 177.582 176.870 0.113 0.000 1.201 613 L CA -0.289 54.619 54.840 0.114 0.000 1.015 613 L CB -0.006 42.150 42.059 0.161 0.000 1.371 613 L HN 0.619 nan 8.230 nan 0.000 0.574 614 R N 0.753 121.319 120.500 0.111 0.000 2.538 614 R HA -0.104 4.245 4.340 0.014 0.000 0.273 614 R C 0.453 176.823 176.300 0.118 0.000 0.967 614 R CA 1.032 57.218 56.100 0.143 0.000 1.101 614 R CB 0.288 30.683 30.300 0.159 0.000 0.908 614 R HN 0.260 nan 8.270 nan 0.000 0.411 615 S N 1.370 117.130 115.700 0.100 0.000 3.698 615 S HA -0.157 4.322 4.470 0.014 0.000 0.338 615 S C -0.164 174.470 174.600 0.057 0.000 1.089 615 S CA 0.979 59.219 58.200 0.068 0.000 0.991 615 S CB -1.166 62.090 63.200 0.092 0.000 0.909 615 S HN 0.813 nan 8.310 nan 0.000 0.485 616 N N 0.451 119.183 118.700 0.055 0.000 2.669 616 N HA 0.422 5.171 4.740 0.014 0.000 0.306 616 N C 0.761 176.286 175.510 0.024 0.000 1.352 616 N CA -0.581 52.498 53.050 0.049 0.000 0.886 616 N CB 0.427 38.955 38.487 0.069 0.000 1.107 616 N HN 0.210 nan 8.380 nan 0.000 0.534 617 R N 0.205 120.717 120.500 0.021 0.000 2.690 617 R HA 0.404 4.752 4.340 0.014 0.000 0.419 617 R C -0.562 175.737 176.300 -0.002 0.000 1.090 617 R CA -0.267 55.834 56.100 0.001 0.000 1.064 617 R CB 0.058 30.357 30.300 -0.000 0.000 1.391 617 R HN 0.435 nan 8.270 nan 0.000 0.586 618 I N 1.557 122.134 120.570 0.012 0.000 2.662 618 I HA -0.107 4.072 4.170 0.014 0.000 0.285 618 I C 1.715 177.825 176.117 -0.011 0.000 1.161 618 I CA 0.663 61.972 61.300 0.016 0.000 1.415 618 I CB 1.166 39.202 38.000 0.060 0.000 1.385 618 I HN 0.276 nan 8.210 nan 0.000 0.552 619 T N 1.468 116.013 114.554 -0.016 0.000 3.051 619 T HA 0.123 4.481 4.350 0.014 0.000 0.255 619 T C 0.417 175.102 174.700 -0.025 0.000 1.085 619 T CA 0.138 62.219 62.100 -0.032 0.000 1.109 619 T CB -0.130 68.720 68.868 -0.031 0.000 0.921 619 T HN 0.759 nan 8.240 nan 0.000 0.488 620 C N -0.444 118.855 119.300 -0.002 0.000 3.312 620 C HA 0.803 5.272 4.460 0.014 0.000 0.332 620 C C -1.062 173.958 174.990 0.050 0.000 1.340 620 C CA -1.209 57.824 59.018 0.025 0.000 1.265 620 C CB 1.290 29.036 27.740 0.009 0.000 1.563 620 C HN 0.147 nan 8.230 nan 0.000 0.471 621 V N 2.393 122.362 119.914 0.091 0.000 2.427 621 V HA 0.733 4.862 4.120 0.014 0.000 0.286 621 V C 1.147 177.235 176.094 -0.010 0.000 1.034 621 V CA 0.865 63.215 62.300 0.083 0.000 0.893 621 V CB 1.434 33.400 31.823 0.239 0.000 0.982 621 V HN 1.351 nan 8.190 nan 0.000 0.452 622 G N 2.338 111.092 108.800 -0.077 0.000 2.537 622 G HA2 0.151 4.120 3.960 0.014 0.000 0.273 622 G HA3 0.151 4.120 3.960 0.014 0.000 0.273 622 G C 0.931 175.754 174.900 -0.129 0.000 1.189 622 G CA -0.261 44.782 45.100 -0.096 0.000 0.881 622 G HN 0.765 nan 8.290 nan 0.000 0.535 623 N N -0.122 118.499 118.700 -0.133 0.000 2.520 623 N HA -0.095 4.654 4.740 0.014 0.000 0.185 623 N C -0.129 175.293 175.510 -0.146 0.000 1.068 623 N CA 1.413 54.360 53.050 -0.172 0.000 0.911 623 N CB 0.110 38.497 38.487 -0.167 0.000 0.961 623 N HN 0.487 nan 8.380 nan 0.000 0.446 624 D N -1.673 118.656 120.400 -0.118 0.000 3.060 624 D HA 0.201 4.849 4.640 0.014 0.000 0.326 624 D C -0.262 175.984 176.300 -0.090 0.000 1.253 624 D CA -0.552 53.380 54.000 -0.115 0.000 0.737 624 D CB 0.121 40.820 40.800 -0.169 0.000 1.260 624 D HN -0.167 nan 8.370 nan 0.000 0.542 625 S N -0.596 114.993 115.700 -0.186 0.000 2.453 625 S HA 0.113 4.592 4.470 0.014 0.000 0.231 625 S C 0.537 174.835 174.600 -0.504 0.000 1.005 625 S CA 0.485 58.442 58.200 -0.405 0.000 0.949 625 S CB -0.161 62.618 63.200 -0.702 0.000 0.774 625 S HN 0.456 nan 8.310 nan 0.000 0.510 626 F N 0.221 120.245 119.950 0.123 0.000 2.772 626 F HA 0.443 4.978 4.527 0.014 0.000 0.316 626 F C 0.437 176.272 175.800 0.058 0.000 1.114 626 F CA -0.622 57.456 58.000 0.130 0.000 1.191 626 F CB 0.295 39.368 39.000 0.122 0.000 1.065 626 F HN -0.018 nan 8.300 nan 0.000 0.534 627 I N 1.216 121.835 120.570 0.080 0.000 2.948 627 I HA -0.086 4.092 4.170 0.014 0.000 0.303 627 I C 1.532 177.677 176.117 0.047 0.000 1.224 627 I CA 1.764 63.032 61.300 -0.054 0.000 1.442 627 I CB 0.276 38.062 38.000 -0.357 0.000 1.328 627 I HN 0.579 nan 8.210 nan 0.000 0.578 628 G N 5.465 114.279 108.800 0.023 0.000 2.199 628 G HA2 -0.276 3.692 3.960 0.014 0.000 0.254 628 G HA3 -0.276 3.692 3.960 0.014 0.000 0.254 628 G C 0.369 175.313 174.900 0.072 0.000 0.982 628 G CA -0.094 45.044 45.100 0.064 0.000 0.632 628 G HN 0.534 nan 8.290 nan 0.000 0.529 629 L N 2.671 123.935 121.223 0.069 0.000 2.796 629 L HA 0.279 4.628 4.340 0.014 0.000 0.235 629 L C 1.989 178.855 176.870 -0.006 0.000 1.344 629 L CA 0.372 55.227 54.840 0.025 0.000 1.245 629 L CB 0.270 42.329 42.059 0.000 0.000 1.556 629 L HN 0.339 nan 8.230 nan 0.000 0.423 630 S N -2.787 112.916 115.700 0.006 0.000 2.547 630 S HA -0.088 4.390 4.470 0.014 0.000 0.235 630 S C 1.687 176.308 174.600 0.034 0.000 0.980 630 S CA 0.606 58.816 58.200 0.016 0.000 0.941 630 S CB 0.136 63.380 63.200 0.073 0.000 0.763 630 S HN 0.450 nan 8.310 nan 0.000 0.532 631 S N 0.555 116.260 115.700 0.007 0.000 2.511 631 S HA 0.256 4.734 4.470 0.014 0.000 0.214 631 S C 0.648 175.231 174.600 -0.028 0.000 0.997 631 S CA 0.024 58.223 58.200 -0.001 0.000 0.908 631 S CB 0.247 63.444 63.200 -0.004 0.000 0.803 631 S HN 0.587 nan 8.310 nan 0.000 0.504 632 V N 3.862 123.743 119.914 -0.054 0.000 2.572 632 V HA 0.310 4.439 4.120 0.014 0.000 0.291 632 V C 0.822 176.875 176.094 -0.070 0.000 1.039 632 V CA -0.125 62.124 62.300 -0.085 0.000 1.055 632 V CB 0.950 32.689 31.823 -0.141 0.000 0.969 632 V HN 0.523 nan 8.190 nan 0.000 0.482 633 R N 4.642 125.101 120.500 -0.068 0.000 2.397 633 R HA 0.475 4.824 4.340 0.014 0.000 0.241 633 R C -0.063 176.192 176.300 -0.074 0.000 0.914 633 R CA -0.243 55.822 56.100 -0.058 0.000 1.071 633 R CB 0.333 30.609 30.300 -0.041 0.000 1.116 633 R HN 0.613 nan 8.270 nan 0.000 0.524 634 L N 1.610 122.775 121.223 -0.096 0.000 2.528 634 L HA 0.453 4.801 4.340 0.014 0.000 0.267 634 L C -2.068 174.723 176.870 -0.133 0.000 0.961 634 L CA -1.316 53.464 54.840 -0.100 0.000 0.866 634 L CB 2.189 44.201 42.059 -0.078 0.000 1.248 634 L HN 0.088 nan 8.230 nan 0.000 0.404 635 L N 3.999 125.126 121.223 -0.161 0.000 2.376 635 L HA 0.613 4.961 4.340 0.014 0.000 0.275 635 L C -0.947 175.839 176.870 -0.140 0.000 0.987 635 L CA 0.178 54.895 54.840 -0.205 0.000 0.828 635 L CB 2.007 43.852 42.059 -0.356 0.000 1.249 635 L HN 0.507 nan 8.230 nan 0.000 0.409 636 S N 4.953 120.609 115.700 -0.073 0.000 2.449 636 S HA 0.594 5.073 4.470 0.014 0.000 0.310 636 S C 0.281 174.909 174.600 0.048 0.000 1.096 636 S CA -0.531 57.671 58.200 0.002 0.000 1.095 636 S CB 0.622 63.837 63.200 0.024 0.000 1.007 636 S HN 0.749 nan 8.310 nan 0.000 0.474 637 L N 4.583 125.858 121.223 0.086 0.000 2.910 637 L HA 0.325 4.674 4.340 0.014 0.000 0.252 637 L C -0.072 176.872 176.870 0.123 0.000 1.195 637 L CA -0.384 54.526 54.840 0.118 0.000 1.003 637 L CB -0.095 42.048 42.059 0.139 0.000 1.328 637 L HN 0.703 nan 8.230 nan 0.000 0.540 638 Y N 1.756 122.076 120.300 0.033 0.000 2.702 638 Y HA -0.116 4.442 4.550 0.013 0.000 0.336 638 Y C 1.045 176.959 175.900 0.023 0.000 1.235 638 Y CA 0.545 58.663 58.100 0.030 0.000 1.492 638 Y CB 0.284 38.757 38.460 0.022 0.000 1.308 638 Y HN 0.301 nan 8.280 nan 0.000 0.589 639 D N 2.698 122.705 120.400 -0.655 0.000 2.723 639 D HA -0.280 4.368 4.640 0.014 0.000 0.236 639 D C -0.561 175.628 176.300 -0.185 0.000 1.138 639 D CA 1.160 54.871 54.000 -0.482 0.000 0.676 639 D CB -1.079 39.489 40.800 -0.385 0.000 1.069 639 D HN 0.763 nan 8.370 nan 0.000 0.430 640 N N -0.450 118.160 118.700 -0.150 0.000 2.737 640 N HA 0.331 5.080 4.740 0.014 0.000 0.292 640 N C 0.445 175.877 175.510 -0.129 0.000 1.367 640 N CA -0.244 52.751 53.050 -0.093 0.000 0.818 640 N CB 0.190 38.654 38.487 -0.039 0.000 1.109 640 N HN 0.122 nan 8.380 nan 0.000 0.466 641 Q N 0.493 120.220 119.800 -0.122 0.000 2.013 641 Q HA 0.423 4.771 4.340 0.014 0.000 0.233 641 Q C -1.250 174.658 176.000 -0.154 0.000 0.834 641 Q CA -0.093 55.634 55.803 -0.126 0.000 1.040 641 Q CB 0.068 28.760 28.738 -0.076 0.000 1.248 641 Q HN 0.408 nan 8.270 nan 0.000 0.425 642 I N -0.163 120.266 120.570 -0.234 0.000 2.519 642 I HA 0.174 4.353 4.170 0.014 0.000 0.287 642 I C 0.943 176.855 176.117 -0.342 0.000 1.047 642 I CA 0.223 61.380 61.300 -0.239 0.000 1.381 642 I CB 1.596 39.463 38.000 -0.222 0.000 1.417 642 I HN 0.105 nan 8.210 nan 0.000 0.540 643 T N 2.179 116.652 114.554 -0.135 0.000 3.098 643 T HA 0.114 4.473 4.350 0.014 0.000 0.246 643 T C 0.463 175.234 174.700 0.119 0.000 0.983 643 T CA 0.563 62.638 62.100 -0.041 0.000 1.094 643 T CB 0.484 69.336 68.868 -0.026 0.000 1.035 643 T HN 0.837 nan 8.240 nan 0.000 0.456 644 T N -0.601 114.038 114.554 0.141 0.000 2.804 644 T HA 0.760 5.118 4.350 0.014 0.000 0.290 644 T C -1.488 173.365 174.700 0.255 0.000 1.099 644 T CA -0.698 61.550 62.100 0.246 0.000 1.011 644 T CB 1.954 70.937 68.868 0.191 0.000 1.291 644 T HN -0.107 nan 8.240 nan 0.000 0.523 645 V N 0.791 120.884 119.914 0.298 0.000 2.612 645 V HA 0.711 4.839 4.120 0.014 0.000 0.301 645 V C 0.432 176.746 176.094 0.366 0.000 1.059 645 V CA -1.043 61.429 62.300 0.286 0.000 0.886 645 V CB 1.166 33.167 31.823 0.297 0.000 1.007 645 V HN 1.400 nan 8.190 nan 0.000 0.426 646 A N 6.842 129.722 122.820 0.100 0.000 2.483 646 A HA 0.569 4.898 4.320 0.014 0.000 0.238 646 A C -2.376 174.925 177.584 -0.471 0.000 1.070 646 A CA -0.877 51.107 52.037 -0.089 0.000 0.770 646 A CB -0.262 18.651 19.000 -0.145 0.000 1.008 646 A HN 0.635 nan 8.150 nan 0.000 0.497 647 P HA 0.170 nan 4.420 nan 0.000 0.261 647 P C 0.954 177.592 177.300 -1.103 0.000 1.183 647 P CA 2.082 64.065 63.100 -1.860 0.000 0.761 647 P CB 0.335 31.338 31.700 -1.161 0.000 0.785 648 G N 3.365 111.479 108.800 -1.144 0.000 2.143 648 G HA2 -0.313 3.656 3.960 0.014 0.000 0.248 648 G HA3 -0.313 3.656 3.960 0.014 0.000 0.248 648 G C 1.141 175.776 174.900 -0.442 0.000 0.991 648 G CA 0.280 45.056 45.100 -0.539 0.000 0.689 648 G HN 0.664 nan 8.290 nan 0.000 0.522 649 A N -0.764 121.680 122.820 -0.626 0.000 2.076 649 A HA 0.305 4.634 4.320 0.014 0.000 0.220 649 A C 1.846 179.202 177.584 -0.379 0.000 1.160 649 A CA 1.987 53.690 52.037 -0.556 0.000 0.653 649 A CB -0.374 18.145 19.000 -0.802 0.000 0.801 649 A HN 0.877 nan 8.150 nan 0.000 0.455 650 F N -1.524 118.346 119.950 -0.133 0.000 2.727 650 F HA 0.081 4.616 4.527 0.013 0.000 0.302 650 F C 1.441 177.249 175.800 0.014 0.000 1.107 650 F CA -0.257 57.692 58.000 -0.086 0.000 1.277 650 F CB 0.200 39.041 39.000 -0.265 0.000 1.079 650 F HN 0.042 nan 8.300 nan 0.000 0.594 651 D N 0.508 120.985 120.400 0.128 0.000 2.203 651 D HA -0.228 4.421 4.640 0.014 0.000 0.199 651 D C 2.366 178.687 176.300 0.036 0.000 0.997 651 D CA 2.042 56.133 54.000 0.152 0.000 0.863 651 D CB -0.611 40.232 40.800 0.072 0.000 0.928 651 D HN 0.229 nan 8.370 nan 0.000 0.458 652 T N -0.334 114.191 114.554 -0.048 0.000 2.777 652 T HA -0.097 4.261 4.350 0.014 0.000 0.266 652 T C 1.170 175.620 174.700 -0.417 0.000 1.040 652 T CA 0.300 62.264 62.100 -0.226 0.000 1.141 652 T CB -0.319 68.489 68.868 -0.100 0.000 0.868 652 T HN 0.116 nan 8.240 nan 0.000 0.444 653 L N 2.300 123.450 121.223 -0.122 0.000 2.449 653 L HA 0.138 4.486 4.340 0.014 0.000 0.266 653 L C 1.057 177.922 176.870 -0.010 0.000 1.321 653 L CA 0.073 54.874 54.840 -0.064 0.000 1.194 653 L CB -0.661 41.404 42.059 0.010 0.000 1.384 653 L HN 0.473 nan 8.230 nan 0.000 0.438 654 H N -0.781 118.328 119.070 0.064 0.000 2.545 654 H HA -0.053 4.512 4.556 0.014 0.000 0.282 654 H C 1.802 177.151 175.328 0.034 0.000 1.020 654 H CA 0.576 56.657 56.048 0.055 0.000 1.243 654 H CB 0.478 30.265 29.762 0.042 0.000 1.377 654 H HN 0.497 nan 8.280 nan 0.000 0.581 655 S N 0.327 116.098 115.700 0.118 0.000 2.540 655 S HA 0.072 4.551 4.470 0.014 0.000 0.218 655 S C 0.236 174.849 174.600 0.022 0.000 0.977 655 S CA -0.397 57.838 58.200 0.058 0.000 0.918 655 S CB 0.162 63.382 63.200 0.033 0.000 0.806 655 S HN 0.126 nan 8.310 nan 0.000 0.496 656 L N 3.259 124.498 121.223 0.025 0.000 2.559 656 L HA 0.125 4.473 4.340 0.014 0.000 0.274 656 L C 0.999 177.861 176.870 -0.012 0.000 1.205 656 L CA 0.650 55.485 54.840 -0.007 0.000 0.907 656 L CB 0.516 42.581 42.059 0.010 0.000 1.153 656 L HN 0.170 nan 8.230 nan 0.000 0.490 657 S N 0.699 116.377 115.700 -0.037 0.000 2.663 657 S HA 0.255 4.734 4.470 0.014 0.000 0.247 657 S C 0.463 175.030 174.600 -0.056 0.000 1.074 657 S CA 0.042 58.215 58.200 -0.044 0.000 0.955 657 S CB 0.274 63.452 63.200 -0.038 0.000 0.901 657 S HN 0.583 nan 8.310 nan 0.000 0.505 658 T N 3.112 117.628 114.554 -0.063 0.000 2.864 658 T HA 0.664 5.022 4.350 0.014 0.000 0.299 658 T C -1.672 172.977 174.700 -0.084 0.000 1.011 658 T CA -0.312 61.748 62.100 -0.066 0.000 0.975 658 T CB 1.651 70.484 68.868 -0.060 0.000 0.962 658 T HN 0.256 nan 8.240 nan 0.000 0.448 659 L N 4.080 125.255 121.223 -0.081 0.000 2.343 659 L HA 0.610 4.959 4.340 0.014 0.000 0.278 659 L C -0.698 176.142 176.870 -0.050 0.000 0.996 659 L CA -0.557 54.216 54.840 -0.112 0.000 0.831 659 L CB 1.340 43.295 42.059 -0.173 0.000 1.232 659 L HN 0.429 nan 8.230 nan 0.000 0.413 660 N N 5.247 123.934 118.700 -0.021 0.000 2.462 660 N HA 0.274 5.023 4.740 0.014 0.000 0.242 660 N C 0.192 175.772 175.510 0.117 0.000 1.010 660 N CA -0.137 52.948 53.050 0.058 0.000 0.939 660 N CB 0.849 39.378 38.487 0.070 0.000 1.127 660 N HN 0.812 nan 8.380 nan 0.000 0.509 661 L N 2.802 124.116 121.223 0.151 0.000 2.585 661 L HA 0.248 4.596 4.340 0.014 0.000 0.226 661 L C 0.780 177.818 176.870 0.280 0.000 1.113 661 L CA -0.084 54.904 54.840 0.246 0.000 0.876 661 L CB 0.031 42.278 42.059 0.313 0.000 1.072 661 L HN 0.368 nan 8.230 nan 0.000 0.468 662 L N 0.793 122.176 121.223 0.268 0.000 2.516 662 L HA 0.020 4.369 4.340 0.014 0.000 0.288 662 L C 1.230 178.108 176.870 0.013 0.000 1.246 662 L CA 0.585 55.572 54.840 0.246 0.000 0.844 662 L CB 0.040 42.314 42.059 0.358 0.000 1.106 662 L HN 0.295 nan 8.230 nan 0.000 0.509 663 A N 1.942 124.724 122.820 -0.063 0.000 3.002 663 A HA -0.177 4.151 4.320 0.014 0.000 0.272 663 A C -0.051 177.370 177.584 -0.272 0.000 1.421 663 A CA 0.364 52.235 52.037 -0.277 0.000 0.766 663 A CB -2.311 16.248 19.000 -0.734 0.000 1.034 663 A HN 0.835 nan 8.150 nan 0.000 0.541 664 N N 0.126 118.697 118.700 -0.214 0.000 2.238 664 N HA 0.523 5.272 4.740 0.014 0.000 0.302 664 N C -3.041 172.251 175.510 -0.363 0.000 1.072 664 N CA -1.465 51.360 53.050 -0.376 0.000 0.792 664 N CB 2.292 40.375 38.487 -0.674 0.000 1.425 664 N HN 0.150 nan 8.380 nan 0.000 0.478 665 P HA 0.177 nan 4.420 nan 0.000 0.230 665 P C -0.609 176.609 177.300 -0.136 0.000 1.791 665 P CA -0.131 62.877 63.100 -0.153 0.000 1.020 665 P CB -0.950 30.687 31.700 -0.106 0.000 1.977 666 F N 1.648 121.604 119.950 0.009 0.000 2.578 666 F HA 0.044 4.578 4.527 0.011 0.000 0.376 666 F C 1.505 177.321 175.800 0.026 0.000 1.085 666 F CA 0.107 58.122 58.000 0.026 0.000 1.260 666 F CB 0.226 39.245 39.000 0.032 0.000 1.095 666 F HN 0.146 nan 8.300 nan 0.000 0.573 667 N N 3.654 122.496 118.700 0.237 0.000 2.439 667 N HA 0.137 4.886 4.740 0.014 0.000 0.249 667 N C -1.088 174.545 175.510 0.206 0.000 1.003 667 N CA -0.462 52.686 53.050 0.163 0.000 0.942 667 N CB 0.757 39.319 38.487 0.125 0.000 1.115 667 N HN 0.549 nan 8.380 nan 0.000 0.505 668 c N 4.581 123.267 118.600 0.144 0.000 3.057 668 c HA 0.198 4.777 4.570 0.014 0.000 0.563 668 c C 0.696 174.935 174.090 0.249 0.000 1.129 668 c CA -1.027 55.429 56.329 0.213 0.000 1.284 668 c CB -2.574 39.902 42.510 -0.057 0.000 1.532 668 c HN 0.645 nan 8.230 nan 0.000 0.631 669 N N 0.220 119.116 118.700 0.327 0.000 2.448 669 N HA 0.127 4.876 4.740 0.014 0.000 0.274 669 N C 1.311 177.074 175.510 0.421 0.000 1.239 669 N CA -0.665 52.587 53.050 0.337 0.000 0.982 669 N CB -0.120 38.562 38.487 0.325 0.000 1.199 669 N HN 0.458 nan 8.380 nan 0.000 0.576 670 c N -2.351 116.440 118.600 0.317 0.000 2.401 670 c HA -0.063 4.515 4.570 0.014 0.000 0.286 670 c C 2.078 176.222 174.090 0.090 0.000 1.332 670 c CA 0.227 56.665 56.329 0.182 0.000 1.795 670 c CB -2.005 40.529 42.510 0.040 0.000 1.922 670 c HN 0.609 nan 8.230 nan 0.000 0.520 671 Y N 0.070 120.461 120.300 0.151 0.000 2.497 671 Y HA 0.136 4.694 4.550 0.013 0.000 0.292 671 Y C 2.255 178.271 175.900 0.194 0.000 1.137 671 Y CA 1.283 59.473 58.100 0.150 0.000 1.285 671 Y CB -0.157 38.384 38.460 0.135 0.000 0.991 671 Y HN 0.342 nan 8.280 nan 0.000 0.556 672 L N -1.343 120.010 121.223 0.216 0.000 2.808 672 L HA 0.409 4.757 4.340 0.014 0.000 0.246 672 L C 1.976 178.521 176.870 -0.541 0.000 1.153 672 L CA 0.298 55.116 54.840 -0.037 0.000 0.956 672 L CB -0.368 41.735 42.059 0.072 0.000 1.270 672 L HN 0.051 nan 8.230 nan 0.000 0.528 673 A N 0.902 123.359 122.820 -0.605 0.000 1.869 673 A HA -0.268 4.060 4.320 0.014 0.000 0.218 673 A C 2.034 179.230 177.584 -0.648 0.000 1.203 673 A CA 2.383 53.771 52.037 -1.082 0.000 0.638 673 A CB -1.314 17.426 19.000 -0.433 0.000 0.831 673 A HN 0.758 nan 8.150 nan 0.000 0.450 674 W N 0.027 121.140 121.300 -0.313 0.000 2.308 674 W HA -0.212 4.458 4.660 0.017 0.000 0.301 674 W C 1.451 177.918 176.519 -0.087 0.000 1.220 674 W CA 1.603 58.855 57.345 -0.155 0.000 1.240 674 W CB -1.197 28.199 29.460 -0.106 0.000 1.142 674 W HN 0.320 nan 8.180 nan 0.000 0.521 675 L N 2.899 123.240 121.223 -1.470 0.000 2.141 675 L HA 0.130 4.478 4.340 0.014 0.000 0.209 675 L C 2.673 179.233 176.870 -0.517 0.000 1.094 675 L CA 2.527 56.550 54.840 -1.362 0.000 0.763 675 L CB -1.348 39.955 42.059 -1.259 0.000 0.908 675 L HN 0.062 nan 8.230 nan 0.000 0.437 676 G N -0.823 107.713 108.800 -0.440 0.000 2.628 676 G HA2 -0.317 3.651 3.960 0.014 0.000 0.217 676 G HA3 -0.317 3.651 3.960 0.014 0.000 0.217 676 G C 1.433 176.282 174.900 -0.086 0.000 1.240 676 G CA 0.803 45.789 45.100 -0.190 0.000 0.792 676 G HN 0.420 nan 8.290 nan 0.000 0.593 677 E N -0.299 119.867 120.200 -0.057 0.000 2.068 677 E HA -0.238 4.121 4.350 0.014 0.000 0.207 677 E C 2.077 178.726 176.600 0.081 0.000 1.032 677 E CA 1.641 58.061 56.400 0.032 0.000 0.839 677 E CB -0.449 29.302 29.700 0.086 0.000 0.758 677 E HN 0.626 nan 8.360 nan 0.000 0.457 678 W N 1.443 122.721 121.300 -0.038 0.000 2.321 678 W HA -0.212 4.456 4.660 0.013 0.000 0.306 678 W C 2.191 178.698 176.519 -0.020 0.000 1.217 678 W CA 1.635 59.000 57.345 0.034 0.000 1.257 678 W CB -0.481 29.049 29.460 0.116 0.000 1.145 678 W HN 0.030 nan 8.180 nan 0.000 0.509 679 L N 0.611 121.872 121.223 0.063 0.000 2.093 679 L HA -0.187 4.161 4.340 0.014 0.000 0.208 679 L C 2.771 179.545 176.870 -0.160 0.000 1.085 679 L CA 1.936 56.733 54.840 -0.071 0.000 0.755 679 L CB -0.851 41.199 42.059 -0.015 0.000 0.904 679 L HN 0.101 nan 8.230 nan 0.000 0.435 680 R N -0.255 120.184 120.500 -0.103 0.000 2.275 680 R HA -0.040 4.309 4.340 0.014 0.000 0.199 680 R C 1.686 177.913 176.300 -0.123 0.000 0.989 680 R CA 0.609 56.652 56.100 -0.095 0.000 1.016 680 R CB -0.042 30.229 30.300 -0.049 0.000 0.918 680 R HN 0.282 nan 8.270 nan 0.000 0.473 681 K N 0.526 120.827 120.400 -0.166 0.000 2.276 681 K HA 0.144 4.473 4.320 0.014 0.000 0.198 681 K C 0.151 176.603 176.600 -0.247 0.000 1.052 681 K CA 0.169 56.359 56.287 -0.161 0.000 0.984 681 K CB 0.431 32.871 32.500 -0.098 0.000 0.836 681 K HN -0.037 nan 8.250 nan 0.000 0.490 682 K N 2.104 122.235 120.400 -0.450 0.000 2.262 682 K HA 0.128 4.457 4.320 0.014 0.000 0.288 682 K C -0.071 176.310 176.600 -0.365 0.000 1.090 682 K CA 0.016 55.993 56.287 -0.516 0.000 0.918 682 K CB 0.864 32.749 32.500 -1.025 0.000 1.139 682 K HN 0.096 nan 8.250 nan 0.000 0.462 683 R N 1.998 122.363 120.500 -0.225 0.000 2.842 683 R HA 0.270 4.618 4.340 0.014 0.000 0.260 683 R C 0.298 176.504 176.300 -0.158 0.000 1.495 683 R CA 0.719 56.723 56.100 -0.159 0.000 1.024 683 R CB -1.353 28.882 30.300 -0.108 0.000 1.147 683 R HN 0.598 nan 8.270 nan 0.000 0.553 684 I N -0.586 119.876 120.570 -0.181 0.000 2.644 684 I HA 0.772 4.950 4.170 0.014 0.000 0.291 684 I C 0.380 176.430 176.117 -0.111 0.000 1.180 684 I CA -1.087 60.128 61.300 -0.142 0.000 1.040 684 I CB 1.235 39.138 38.000 -0.161 0.000 1.255 684 I HN 1.056 nan 8.210 nan 0.000 0.422 685 V N 3.583 123.451 119.914 -0.077 0.000 2.493 685 V HA 0.509 4.638 4.120 0.014 0.000 0.292 685 V C 0.965 177.033 176.094 -0.043 0.000 1.016 685 V CA 1.502 63.767 62.300 -0.057 0.000 1.097 685 V CB -0.126 31.668 31.823 -0.049 0.000 0.947 685 V HN 1.161 nan 8.190 nan 0.000 0.479 686 T N 1.741 116.277 114.554 -0.029 0.000 2.966 686 T HA 0.451 4.809 4.350 0.014 0.000 0.254 686 T C 1.548 176.263 174.700 0.024 0.000 0.961 686 T CA 0.964 63.063 62.100 -0.002 0.000 0.915 686 T CB 0.723 69.594 68.868 0.004 0.000 1.186 686 T HN 2.231 nan 8.240 nan 0.000 0.505 687 G N 2.279 111.085 108.800 0.010 0.000 2.205 687 G HA2 -0.316 3.652 3.960 0.014 0.000 0.261 687 G HA3 -0.316 3.652 3.960 0.014 0.000 0.261 687 G C 0.254 175.174 174.900 0.033 0.000 0.980 687 G CA 0.261 45.375 45.100 0.025 0.000 0.632 687 G HN 0.744 nan 8.290 nan 0.000 0.533 688 N N -0.770 117.945 118.700 0.024 0.000 2.890 688 N HA -0.076 4.672 4.740 0.014 0.000 0.257 688 N C -2.359 173.167 175.510 0.026 0.000 1.111 688 N CA 0.824 53.881 53.050 0.012 0.000 0.669 688 N CB -0.727 37.764 38.487 0.006 0.000 0.950 688 N HN 0.495 nan 8.380 nan 0.000 0.568 689 P HA 0.211 nan 4.420 nan 0.000 0.271 689 P C -0.275 177.044 177.300 0.033 0.000 1.218 689 P CA 0.237 63.378 63.100 0.068 0.000 0.780 689 P CB 0.603 32.306 31.700 0.005 0.000 0.901 690 R N 1.086 121.652 120.500 0.110 0.000 2.589 690 R HA 0.476 4.824 4.340 0.014 0.000 0.293 690 R C -0.514 175.860 176.300 0.124 0.000 0.963 690 R CA -0.685 55.459 56.100 0.073 0.000 0.905 690 R CB 0.961 31.295 30.300 0.057 0.000 1.144 690 R HN 0.485 nan 8.270 nan 0.000 0.459 691 c N 1.910 120.539 118.600 0.048 0.000 2.662 691 c HA 0.046 4.625 4.570 0.014 0.000 0.420 691 c C 1.464 175.579 174.090 0.043 0.000 1.314 691 c CA 0.047 56.408 56.329 0.054 0.000 1.963 691 c CB 0.763 43.230 42.510 -0.071 0.000 2.686 691 c HN 0.810 nan 8.230 nan 0.000 0.609 692 Q N 0.553 120.392 119.800 0.064 0.000 2.369 692 Q HA 0.274 4.622 4.340 0.014 0.000 0.254 692 Q C 0.103 176.116 176.000 0.021 0.000 0.858 692 Q CA 0.989 56.813 55.803 0.034 0.000 0.961 692 Q CB 0.299 29.058 28.738 0.036 0.000 1.119 692 Q HN 0.692 nan 8.270 nan 0.000 0.538 693 K N 0.176 120.590 120.400 0.025 0.000 2.395 693 K HA 0.494 4.823 4.320 0.014 0.000 0.247 693 K C -2.700 173.873 176.600 -0.045 0.000 0.973 693 K CA -2.601 53.703 56.287 0.027 0.000 0.828 693 K CB 2.054 34.590 32.500 0.061 0.000 1.272 693 K HN -0.127 nan 8.250 nan 0.000 0.439 694 P HA 0.022 nan 4.420 nan 0.000 0.276 694 P C 0.236 177.551 177.300 0.026 0.000 1.252 694 P CA -0.170 62.973 63.100 0.071 0.000 0.802 694 P CB 0.276 32.062 31.700 0.144 0.000 1.035 695 Y N 0.532 120.828 120.300 -0.007 0.000 2.096 695 Y HA -0.334 4.221 4.550 0.009 0.000 0.276 695 Y C 2.007 177.923 175.900 0.025 0.000 1.209 695 Y CA 1.520 59.634 58.100 0.023 0.000 1.137 695 Y CB -2.166 36.339 38.460 0.075 0.000 0.956 695 Y HN 0.248 nan 8.280 nan 0.000 0.506 696 F N 0.233 119.596 119.950 -0.978 0.000 2.641 696 F HA 0.152 4.684 4.527 0.008 0.000 0.298 696 F C 0.944 176.544 175.800 -0.332 0.000 1.146 696 F CA 0.618 58.195 58.000 -0.706 0.000 1.464 696 F CB -0.405 38.085 39.000 -0.850 0.000 1.101 696 F HN 0.139 nan 8.300 nan 0.000 0.585 697 L N 0.124 120.965 121.223 -0.637 0.000 3.135 697 L HA 0.224 4.573 4.340 0.014 0.000 0.279 697 L C 0.597 177.310 176.870 -0.263 0.000 1.200 697 L CA -0.395 54.139 54.840 -0.510 0.000 1.016 697 L CB 0.038 41.655 42.059 -0.737 0.000 1.391 697 L HN -0.076 nan 8.230 nan 0.000 0.588 698 K N 1.642 121.937 120.400 -0.175 0.000 2.472 698 K HA -0.093 4.235 4.320 0.014 0.000 0.280 698 K C 0.484 177.055 176.600 -0.048 0.000 1.028 698 K CA 0.542 56.784 56.287 -0.074 0.000 1.045 698 K CB 0.375 32.865 32.500 -0.017 0.000 0.902 698 K HN 0.035 nan 8.250 nan 0.000 0.478 699 E N 1.703 121.888 120.200 -0.025 0.000 3.413 699 E HA -0.201 4.158 4.350 0.014 0.000 0.300 699 E C -1.095 175.493 176.600 -0.020 0.000 0.891 699 E CA 0.714 57.109 56.400 -0.008 0.000 1.050 699 E CB -1.166 28.533 29.700 -0.001 0.000 1.534 699 E HN 0.588 nan 8.360 nan 0.000 0.436 700 I N 0.757 121.300 120.570 -0.046 0.000 2.460 700 I HA 0.359 4.538 4.170 0.014 0.000 0.298 700 I C -2.156 173.937 176.117 -0.040 0.000 0.989 700 I CA -2.493 58.776 61.300 -0.052 0.000 1.173 700 I CB 1.504 39.451 38.000 -0.089 0.000 1.338 700 I HN -0.169 nan 8.210 nan 0.000 0.456 701 P HA 0.211 nan 4.420 nan 0.000 0.276 701 P C 0.847 178.132 177.300 -0.025 0.000 1.230 701 P CA -0.132 62.957 63.100 -0.019 0.000 0.776 701 P CB 0.729 32.421 31.700 -0.013 0.000 0.888 702 I N 2.351 122.900 120.570 -0.035 0.000 2.145 702 I HA -0.357 3.822 4.170 0.014 0.000 0.244 702 I C 2.354 178.506 176.117 0.058 0.000 1.075 702 I CA 1.912 63.212 61.300 -0.000 0.000 1.332 702 I CB -0.652 37.272 38.000 -0.126 0.000 1.033 702 I HN 0.533 nan 8.210 nan 0.000 0.410 703 Q N 0.637 120.435 119.800 -0.003 0.000 2.364 703 Q HA -0.231 4.118 4.340 0.014 0.000 0.209 703 Q C 1.143 177.162 176.000 0.032 0.000 0.977 703 Q CA 1.736 57.542 55.803 0.005 0.000 0.885 703 Q CB -0.149 28.575 28.738 -0.024 0.000 0.941 703 Q HN 0.463 nan 8.270 nan 0.000 0.464 704 D N 0.540 120.956 120.400 0.025 0.000 2.213 704 D HA 0.040 4.689 4.640 0.014 0.000 0.205 704 D C 0.235 176.551 176.300 0.028 0.000 0.961 704 D CA 0.266 54.276 54.000 0.016 0.000 0.853 704 D CB 0.215 41.011 40.800 -0.007 0.000 0.967 704 D HN 0.052 nan 8.370 nan 0.000 0.496 705 V N 1.694 121.625 119.914 0.030 0.000 2.673 705 V HA 0.232 4.360 4.120 0.014 0.000 0.303 705 V C 0.790 176.946 176.094 0.103 0.000 1.046 705 V CA -0.672 61.608 62.300 -0.035 0.000 1.126 705 V CB 0.826 32.454 31.823 -0.324 0.000 0.934 705 V HN 0.129 nan 8.190 nan 0.000 0.487 706 A N 4.154 127.007 122.820 0.055 0.000 2.407 706 A HA 0.573 4.902 4.320 0.014 0.000 0.248 706 A C 1.535 179.242 177.584 0.205 0.000 1.082 706 A CA 0.267 52.370 52.037 0.110 0.000 0.785 706 A CB 0.179 19.218 19.000 0.065 0.000 1.020 706 A HN 1.457 nan 8.150 nan 0.000 0.489 707 I N 0.691 121.383 120.570 0.205 0.000 2.248 707 I HA -0.268 3.911 4.170 0.014 0.000 0.248 707 I C 2.112 178.388 176.117 0.264 0.000 1.107 707 I CA 2.764 64.214 61.300 0.250 0.000 1.373 707 I CB -1.870 36.209 38.000 0.132 0.000 1.055 707 I HN 0.921 nan 8.210 nan 0.000 0.418 708 Q N -0.427 119.470 119.800 0.161 0.000 2.364 708 Q HA -0.205 4.143 4.340 0.014 0.000 0.209 708 Q C 1.357 177.434 176.000 0.129 0.000 0.977 708 Q CA 1.545 57.423 55.803 0.124 0.000 0.885 708 Q CB -0.119 28.665 28.738 0.077 0.000 0.941 708 Q HN 0.799 nan 8.270 nan 0.000 0.464 709 D N -0.839 119.628 120.400 0.111 0.000 2.379 709 D HA 0.039 4.688 4.640 0.014 0.000 0.208 709 D C -0.597 175.673 176.300 -0.049 0.000 1.065 709 D CA 0.107 54.154 54.000 0.078 0.000 0.848 709 D CB 0.302 41.130 40.800 0.045 0.000 0.949 709 D HN 0.077 nan 8.370 nan 0.000 0.509 710 F N 1.638 121.638 119.950 0.084 0.000 2.434 710 F HA 0.163 4.701 4.527 0.018 0.000 0.358 710 F C 0.967 176.822 175.800 0.092 0.000 1.136 710 F CA 0.066 58.108 58.000 0.071 0.000 1.157 710 F CB 0.751 39.779 39.000 0.046 0.000 1.167 710 F HN -0.275 nan 8.300 nan 0.000 0.539 711 T N -0.154 114.544 114.554 0.240 0.000 3.686 711 T HA 0.214 4.573 4.350 0.014 0.000 0.248 711 T C -0.292 174.519 174.700 0.186 0.000 1.090 711 T CA -1.028 61.186 62.100 0.191 0.000 1.659 711 T CB -1.076 67.891 68.868 0.165 0.000 0.780 711 T HN 0.732 nan 8.240 nan 0.000 0.632 712 c N 0.232 118.955 118.600 0.206 0.000 2.211 712 c HA 0.464 5.043 4.570 0.014 0.000 0.393 712 c C 1.038 175.228 174.090 0.167 0.000 1.531 712 c CA 0.265 56.729 56.329 0.224 0.000 1.465 712 c CB -1.792 40.921 42.510 0.339 0.000 2.534 712 c HN 0.866 nan 8.230 nan 0.000 0.592 713 D N 2.431 122.923 120.400 0.152 0.000 2.563 713 D HA 0.493 5.141 4.640 0.014 0.000 0.222 713 D C 0.523 176.879 176.300 0.094 0.000 1.145 713 D CA 1.353 55.423 54.000 0.117 0.000 1.001 713 D CB -0.513 40.355 40.800 0.114 0.000 1.049 713 D HN 1.993 nan 8.370 nan 0.000 0.515 714 D N 0.000 120.452 120.400 0.087 0.000 6.856 714 D HA 0.000 4.649 4.640 0.014 0.000 0.175 714 D CA 0.000 54.041 54.000 0.068 0.000 0.868 714 D CB 0.000 40.831 40.800 0.053 0.000 0.688 714 D HN 0.000 nan 8.370 nan 0.000 0.683