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 1o7p_1_B DATA FIRST_RESID 502 DATA SEQUENCE MINIQEDKLV SAHDAEEILR FFNCHDSALQ QEATTLLTQE AHLLDIQAYR DATA SEQUENCE AWLEHCVGSE VQYQVISREL RAASERRYKL NEAMNVYNEN FQQLKVRVEH DATA SEQUENCE QLDPQNWGNS PKLRFTRFIT NVQAAMDVND KELLHIRSNV ILHRARRGNQ DATA SEQUENCE VDVFYAARED KWKRGEGGVR KLVQRFVDYP ERILQTHNLM VFL 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 502 M HA 0.000 nan 4.480 nan 0.000 0.227 502 M C 0.000 176.235 176.300 -0.108 0.000 1.140 502 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 502 M CB 0.000 32.474 32.600 -0.209 0.000 1.302 503 I N 4.187 124.683 120.570 -0.123 0.000 2.556 503 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 503 I C -0.369 175.712 176.117 -0.059 0.000 1.114 503 I CA 0.074 61.319 61.300 -0.091 0.000 1.418 503 I CB -0.040 37.906 38.000 -0.089 0.000 1.394 503 I HN 0.445 nan 8.210 nan 0.000 0.552 504 N N 6.992 125.666 118.700 -0.044 0.000 2.469 504 N HA 0.246 4.986 4.740 -0.000 0.000 0.253 504 N C 0.584 176.080 175.510 -0.023 0.000 0.970 504 N CA -0.638 52.394 53.050 -0.030 0.000 0.940 504 N CB 1.034 39.507 38.487 -0.024 0.000 1.128 504 N HN 0.613 nan 8.380 nan 0.000 0.503 505 I N 0.429 120.987 120.570 -0.019 0.000 3.291 505 I HA -0.038 4.132 4.170 -0.000 0.000 0.279 505 I C 1.128 177.241 176.117 -0.006 0.000 1.294 505 I CA 0.534 61.828 61.300 -0.011 0.000 1.428 505 I CB 0.036 38.032 38.000 -0.005 0.000 1.070 505 I HN 0.426 nan 8.210 nan 0.000 0.478 506 Q N 1.497 121.293 119.800 -0.007 0.000 2.187 506 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 506 Q C 1.690 177.688 176.000 -0.005 0.000 0.957 506 Q CA 1.404 57.205 55.803 -0.004 0.000 0.857 506 Q CB 0.035 28.771 28.738 -0.004 0.000 0.929 506 Q HN 0.686 nan 8.270 nan 0.000 0.453 507 E N 0.567 120.763 120.200 -0.008 0.000 2.102 507 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 507 E C 0.207 176.802 176.600 -0.008 0.000 0.971 507 E CA 0.276 56.672 56.400 -0.008 0.000 0.821 507 E CB 0.359 30.052 29.700 -0.011 0.000 0.777 507 E HN 0.074 nan 8.360 nan 0.000 0.460 508 D N 1.135 121.528 120.400 -0.011 0.000 2.517 508 D HA 0.063 4.702 4.640 -0.000 0.000 0.220 508 D C 0.243 176.541 176.300 -0.005 0.000 1.158 508 D CA 0.138 54.132 54.000 -0.011 0.000 0.992 508 D CB 0.483 41.272 40.800 -0.019 0.000 1.058 508 D HN 0.003 nan 8.370 nan 0.000 0.516 509 K N 0.730 121.130 120.400 -0.001 0.000 2.280 509 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 509 K C 1.547 178.151 176.600 0.007 0.000 1.047 509 K CA 0.680 56.969 56.287 0.003 0.000 0.942 509 K CB 0.402 32.904 32.500 0.003 0.000 0.739 509 K HN 0.353 nan 8.250 nan 0.000 0.457 510 L N 0.768 121.995 121.223 0.007 0.000 2.591 510 L HA 0.058 4.398 4.340 -0.000 0.000 0.228 510 L C 0.171 177.052 176.870 0.018 0.000 1.133 510 L CA -0.154 54.693 54.840 0.012 0.000 0.880 510 L CB 0.334 42.399 42.059 0.010 0.000 1.033 510 L HN -0.138 nan 8.230 nan 0.000 0.450 511 V N 0.414 120.336 119.914 0.014 0.000 2.432 511 V HA 0.161 4.281 4.120 -0.000 0.000 0.275 511 V C 0.686 176.797 176.094 0.028 0.000 1.043 511 V CA -0.587 61.724 62.300 0.018 0.000 0.925 511 V CB 1.402 33.226 31.823 0.002 0.000 0.985 511 V HN 0.329 nan 8.190 nan 0.000 0.466 512 S N 4.370 120.099 115.700 0.048 0.000 2.603 512 S HA 0.469 4.939 4.470 -0.000 0.000 0.268 512 S C 1.317 175.951 174.600 0.058 0.000 1.317 512 S CA 0.059 58.297 58.200 0.064 0.000 1.012 512 S CB 1.575 64.836 63.200 0.101 0.000 0.926 512 S HN 1.026 nan 8.310 nan 0.000 0.539 513 A N 1.303 124.158 122.820 0.059 0.000 1.933 513 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 513 A C 2.179 179.793 177.584 0.050 0.000 1.175 513 A CA 1.685 53.747 52.037 0.040 0.000 0.628 513 A CB -1.514 17.509 19.000 0.038 0.000 0.814 513 A HN 1.076 nan 8.150 nan 0.000 0.444 514 H N -0.065 119.008 119.070 0.005 0.000 2.319 514 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 514 H C 1.401 176.742 175.328 0.022 0.000 1.092 514 H CA 2.016 58.066 56.048 0.003 0.000 1.302 514 H CB -0.101 29.665 29.762 0.007 0.000 1.373 514 H HN 0.386 nan 8.280 nan 0.000 0.497 515 D N 0.497 120.907 120.400 0.017 0.000 2.117 515 D HA -0.098 4.541 4.640 -0.000 0.000 0.197 515 D C 2.292 178.557 176.300 -0.059 0.000 0.987 515 D CA 1.307 55.298 54.000 -0.014 0.000 0.829 515 D CB -0.547 40.299 40.800 0.076 0.000 0.961 515 D HN 0.494 nan 8.370 nan 0.000 0.460 516 A N 0.861 123.654 122.820 -0.046 0.000 1.902 516 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 516 A C 2.075 179.604 177.584 -0.092 0.000 1.181 516 A CA 1.596 53.595 52.037 -0.063 0.000 0.623 516 A CB -0.555 18.417 19.000 -0.048 0.000 0.818 516 A HN 0.215 nan 8.150 nan 0.000 0.443 517 E N -0.430 119.700 120.200 -0.117 0.000 2.077 517 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 517 E C 2.007 178.497 176.600 -0.183 0.000 0.989 517 E CA 1.185 57.498 56.400 -0.145 0.000 0.800 517 E CB -0.095 29.512 29.700 -0.154 0.000 0.746 517 E HN 0.506 nan 8.360 nan 0.000 0.452 518 E N 0.590 120.661 120.200 -0.214 0.000 2.106 518 E HA -0.143 4.206 4.350 -0.000 0.000 0.192 518 E C 2.121 178.710 176.600 -0.019 0.000 0.984 518 E CA 0.573 56.881 56.400 -0.154 0.000 0.806 518 E CB -0.139 29.501 29.700 -0.099 0.000 0.750 518 E HN 0.335 nan 8.360 nan 0.000 0.458 519 I N 0.577 121.164 120.570 0.028 0.000 2.252 519 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 519 I C 2.319 178.486 176.117 0.084 0.000 1.102 519 I CA 0.418 61.795 61.300 0.129 0.000 1.385 519 I CB 0.032 38.035 38.000 0.006 0.000 1.064 519 I HN 0.083 nan 8.210 nan 0.000 0.414 520 L N 1.541 122.737 121.223 -0.045 0.000 2.081 520 L HA -0.247 4.092 4.340 -0.000 0.000 0.212 520 L C 2.595 179.427 176.870 -0.062 0.000 1.080 520 L CA 1.959 56.770 54.840 -0.048 0.000 0.754 520 L CB -0.780 41.227 42.059 -0.086 0.000 0.893 520 L HN 0.257 nan 8.230 nan 0.000 0.433 521 R N -1.941 118.424 120.500 -0.224 0.000 2.316 521 R HA -0.120 4.220 4.340 -0.000 0.000 0.202 521 R C 1.079 177.084 176.300 -0.492 0.000 1.029 521 R CA 1.274 57.121 56.100 -0.421 0.000 1.018 521 R CB -0.266 29.644 30.300 -0.650 0.000 0.888 521 R HN 0.380 nan 8.270 nan 0.000 0.471 522 F N -1.625 118.390 119.950 0.109 0.000 2.680 522 F HA 0.263 4.790 4.527 -0.000 0.000 0.290 522 F C 1.188 177.085 175.800 0.162 0.000 1.114 522 F CA -0.503 57.580 58.000 0.138 0.000 1.333 522 F CB -0.080 39.008 39.000 0.147 0.000 1.091 522 F HN -0.148 nan 8.300 nan 0.000 0.606 523 F N 0.784 120.824 119.950 0.151 0.000 2.407 523 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 523 F C 1.790 177.628 175.800 0.063 0.000 1.097 523 F CA 0.566 58.617 58.000 0.086 0.000 1.422 523 F CB -0.575 38.455 39.000 0.050 0.000 1.067 523 F HN -0.144 nan 8.300 nan 0.000 0.539 524 N N -0.695 118.123 118.700 0.197 0.000 2.174 524 N HA -0.092 4.647 4.740 -0.000 0.000 0.255 524 N C -0.118 175.453 175.510 0.101 0.000 1.279 524 N CA 0.136 53.255 53.050 0.115 0.000 0.935 524 N CB -0.733 37.794 38.487 0.067 0.000 1.013 524 N HN -0.053 nan 8.380 nan 0.000 0.427 525 C N 1.808 121.155 119.300 0.078 0.000 2.619 525 C HA 0.027 4.487 4.460 -0.000 0.000 0.389 525 C C 0.563 175.627 174.990 0.122 0.000 1.314 525 C CA -0.343 58.725 59.018 0.084 0.000 1.678 525 C CB -2.196 25.573 27.740 0.049 0.000 2.398 525 C HN 0.356 nan 8.230 nan 0.000 0.582 526 H N 4.182 123.265 119.070 0.021 0.000 2.610 526 H HA 0.199 4.755 4.556 -0.000 0.000 0.336 526 H C -0.568 174.771 175.328 0.018 0.000 1.087 526 H CA 0.263 56.325 56.048 0.023 0.000 1.405 526 H CB 0.963 30.717 29.762 -0.014 0.000 1.460 526 H HN 0.671 nan 8.280 nan 0.000 0.538 527 D N 3.344 123.507 120.400 -0.395 0.000 2.446 527 D HA 0.089 4.729 4.640 -0.000 0.000 0.251 527 D C 0.589 176.631 176.300 -0.431 0.000 1.137 527 D CA -0.387 53.437 54.000 -0.294 0.000 0.890 527 D CB 1.354 42.078 40.800 -0.127 0.000 1.071 527 D HN 0.515 nan 8.370 nan 0.000 0.528 528 S N 1.994 117.450 115.700 -0.406 0.000 2.392 528 S HA -0.223 4.247 4.470 -0.000 0.000 0.232 528 S C 1.810 176.323 174.600 -0.146 0.000 1.041 528 S CA 1.691 59.734 58.200 -0.263 0.000 1.026 528 S CB 0.109 63.250 63.200 -0.100 0.000 0.845 528 S HN 0.676 nan 8.310 nan 0.000 0.465 529 A N 0.042 122.794 122.820 -0.114 0.000 2.016 529 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 529 A C 1.962 179.504 177.584 -0.070 0.000 1.162 529 A CA 0.735 52.729 52.037 -0.072 0.000 0.662 529 A CB -0.353 18.615 19.000 -0.053 0.000 0.812 529 A HN 0.424 nan 8.150 nan 0.000 0.450 530 L N -0.636 120.536 121.223 -0.085 0.000 2.156 530 L HA -0.101 4.238 4.340 -0.000 0.000 0.208 530 L C 2.478 179.311 176.870 -0.062 0.000 1.095 530 L CA 1.693 56.495 54.840 -0.062 0.000 0.770 530 L CB -0.455 41.577 42.059 -0.045 0.000 0.914 530 L HN 0.459 nan 8.230 nan 0.000 0.439 531 Q N -0.844 118.909 119.800 -0.079 0.000 2.079 531 Q HA -0.236 4.104 4.340 -0.000 0.000 0.200 531 Q C 2.135 178.109 176.000 -0.043 0.000 0.974 531 Q CA 1.560 57.338 55.803 -0.042 0.000 0.840 531 Q CB 0.144 28.876 28.738 -0.010 0.000 0.898 531 Q HN 0.468 nan 8.270 nan 0.000 0.430 532 Q N 0.613 120.384 119.800 -0.047 0.000 2.079 532 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 532 Q C 1.741 177.709 176.000 -0.052 0.000 0.974 532 Q CA 1.648 57.427 55.803 -0.040 0.000 0.840 532 Q CB -0.208 28.511 28.738 -0.032 0.000 0.898 532 Q HN 0.469 nan 8.270 nan 0.000 0.430 533 E N -0.396 119.766 120.200 -0.062 0.000 2.085 533 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 533 E C 1.706 178.229 176.600 -0.128 0.000 0.994 533 E CA 1.125 57.477 56.400 -0.079 0.000 0.801 533 E CB -0.095 29.560 29.700 -0.074 0.000 0.743 533 E HN 0.336 nan 8.360 nan 0.000 0.453 534 A N 0.379 123.116 122.820 -0.137 0.000 1.902 534 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 534 A C 2.390 179.871 177.584 -0.172 0.000 1.181 534 A CA 1.939 53.851 52.037 -0.209 0.000 0.623 534 A CB -0.928 17.982 19.000 -0.151 0.000 0.818 534 A HN 0.350 nan 8.150 nan 0.000 0.443 535 T N -0.088 114.409 114.554 -0.096 0.000 2.720 535 T HA -0.133 4.216 4.350 -0.000 0.000 0.268 535 T C 2.019 176.686 174.700 -0.055 0.000 1.037 535 T CA 2.033 64.098 62.100 -0.058 0.000 1.144 535 T CB -0.541 68.308 68.868 -0.030 0.000 0.864 535 T HN 0.575 nan 8.240 nan 0.000 0.444 536 T N 2.291 116.809 114.554 -0.060 0.000 2.708 536 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 536 T C 1.885 176.557 174.700 -0.046 0.000 1.037 536 T CA 0.640 62.718 62.100 -0.036 0.000 1.146 536 T CB -0.431 68.420 68.868 -0.029 0.000 0.865 536 T HN 0.038 nan 8.240 nan 0.000 0.435 537 L N 0.910 122.054 121.223 -0.131 0.000 1.990 537 L HA -0.031 4.309 4.340 -0.000 0.000 0.213 537 L C 2.344 179.141 176.870 -0.123 0.000 1.072 537 L CA 1.593 56.308 54.840 -0.208 0.000 0.755 537 L CB -1.092 40.615 42.059 -0.587 0.000 0.889 537 L HN 0.296 nan 8.230 nan 0.000 0.432 538 L N -1.952 119.188 121.223 -0.139 0.000 2.093 538 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 538 L C 2.305 179.219 176.870 0.074 0.000 1.085 538 L CA 1.353 56.200 54.840 0.013 0.000 0.755 538 L CB -0.905 41.158 42.059 0.006 0.000 0.904 538 L HN 0.245 nan 8.230 nan 0.000 0.435 539 T N -0.870 113.708 114.554 0.041 0.000 2.746 539 T HA -0.224 4.125 4.350 -0.000 0.000 0.267 539 T C 1.930 176.694 174.700 0.106 0.000 1.039 539 T CA 1.303 63.438 62.100 0.057 0.000 1.142 539 T CB -0.125 68.764 68.868 0.034 0.000 0.866 539 T HN 0.358 nan 8.240 nan 0.000 0.444 540 Q N 0.323 120.193 119.800 0.116 0.000 2.119 540 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 540 Q C 2.445 178.565 176.000 0.199 0.000 0.972 540 Q CA 1.084 56.978 55.803 0.152 0.000 0.847 540 Q CB -0.085 28.734 28.738 0.135 0.000 0.903 540 Q HN 0.587 nan 8.270 nan 0.000 0.433 541 E N 0.411 120.758 120.200 0.245 0.000 2.058 541 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 541 E C 1.845 178.583 176.600 0.229 0.000 0.997 541 E CA 1.122 57.731 56.400 0.350 0.000 0.801 541 E CB -0.052 29.934 29.700 0.477 0.000 0.746 541 E HN 0.339 nan 8.360 nan 0.000 0.450 542 A N 0.201 123.119 122.820 0.162 0.000 1.969 542 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 542 A C 1.970 179.595 177.584 0.067 0.000 1.169 542 A CA 1.703 53.785 52.037 0.076 0.000 0.635 542 A CB -0.827 18.203 19.000 0.050 0.000 0.810 542 A HN 0.543 nan 8.150 nan 0.000 0.445 543 H N -0.532 118.531 119.070 -0.011 0.000 2.326 543 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 543 H C 1.964 177.259 175.328 -0.055 0.000 1.081 543 H CA 1.319 57.345 56.048 -0.036 0.000 1.334 543 H CB -0.082 29.669 29.762 -0.018 0.000 1.385 543 H HN 0.395 nan 8.280 nan 0.000 0.504 544 L N 0.052 121.321 121.223 0.077 0.000 2.012 544 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 544 L C 2.435 179.226 176.870 -0.132 0.000 1.073 544 L CA 0.614 55.437 54.840 -0.028 0.000 0.748 544 L CB -0.305 41.801 42.059 0.079 0.000 0.891 544 L HN 0.323 nan 8.230 nan 0.000 0.431 545 L N -0.417 120.702 121.223 -0.174 0.000 2.046 545 L HA -0.222 4.117 4.340 -0.000 0.000 0.208 545 L C 2.185 178.838 176.870 -0.361 0.000 1.077 545 L CA 1.709 56.320 54.840 -0.382 0.000 0.747 545 L CB -1.081 40.749 42.059 -0.382 0.000 0.896 545 L HN 0.220 nan 8.230 nan 0.000 0.432 546 D N -0.484 119.819 120.400 -0.162 0.000 2.178 546 D HA -0.129 4.510 4.640 -0.000 0.000 0.201 546 D C 2.000 178.277 176.300 -0.038 0.000 0.980 546 D CA 1.251 55.213 54.000 -0.064 0.000 0.842 546 D CB 0.010 40.799 40.800 -0.019 0.000 0.948 546 D HN 0.532 nan 8.370 nan 0.000 0.472 547 I N -2.290 118.246 120.570 -0.058 0.000 3.812 547 I HA 0.134 4.303 4.170 -0.000 0.000 0.320 547 I C -0.252 175.759 176.117 -0.177 0.000 1.276 547 I CA 0.023 61.290 61.300 -0.055 0.000 1.164 547 I CB -0.162 37.838 38.000 -0.000 0.000 1.009 547 I HN -0.174 nan 8.210 nan 0.000 0.431 548 Q N 0.661 120.224 119.800 -0.396 0.000 2.502 548 Q HA -0.185 4.155 4.340 -0.000 0.000 0.273 548 Q C 0.536 176.132 176.000 -0.673 0.000 1.127 548 Q CA 0.507 55.833 55.803 -0.795 0.000 0.952 548 Q CB -1.700 26.795 28.738 -0.404 0.000 1.333 548 Q HN 0.786 nan 8.270 nan 0.000 0.494 549 A N -0.043 122.519 122.820 -0.429 0.000 3.077 549 A HA 0.287 4.607 4.320 -0.000 0.000 0.255 549 A C 0.496 178.029 177.584 -0.087 0.000 1.728 549 A CA -0.239 51.686 52.037 -0.187 0.000 1.383 549 A CB -0.574 18.360 19.000 -0.109 0.000 1.097 549 A HN 0.471 nan 8.150 nan 0.000 0.634 550 Y N 0.009 120.329 120.300 0.035 0.000 2.224 550 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 550 Y C 2.613 178.609 175.900 0.160 0.000 1.146 550 Y CA 1.646 59.804 58.100 0.097 0.000 1.182 550 Y CB -0.088 38.416 38.460 0.074 0.000 0.983 550 Y HN 0.467 nan 8.280 nan 0.000 0.524 551 R N -0.071 120.564 120.500 0.224 0.000 2.066 551 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 551 R C 2.585 178.963 176.300 0.130 0.000 1.131 551 R CA 1.040 57.227 56.100 0.145 0.000 0.955 551 R CB -0.608 29.748 30.300 0.094 0.000 0.851 551 R HN 0.324 nan 8.270 nan 0.000 0.432 552 A N 0.637 123.526 122.820 0.114 0.000 1.908 552 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 552 A C 1.877 179.568 177.584 0.178 0.000 1.181 552 A CA 1.349 53.447 52.037 0.102 0.000 0.627 552 A CB -0.862 18.161 19.000 0.040 0.000 0.818 552 A HN 0.613 nan 8.150 nan 0.000 0.445 553 W N 0.387 121.688 121.300 0.002 0.000 2.333 553 W HA -0.197 4.463 4.660 -0.000 0.000 0.316 553 W C 1.617 178.127 176.519 -0.014 0.000 1.215 553 W CA 1.823 59.168 57.345 0.000 0.000 1.278 553 W CB -0.521 28.911 29.460 -0.046 0.000 1.154 553 W HN 0.240 nan 8.180 nan 0.000 0.486 554 L N 1.168 122.335 121.223 -0.093 0.000 2.012 554 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 554 L C 2.351 179.177 176.870 -0.074 0.000 1.073 554 L CA 2.253 56.899 54.840 -0.324 0.000 0.748 554 L CB -1.554 40.382 42.059 -0.205 0.000 0.891 554 L HN 0.180 nan 8.230 nan 0.000 0.431 555 E N -2.217 118.005 120.200 0.036 0.000 2.107 555 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 555 E C 1.810 178.452 176.600 0.070 0.000 0.982 555 E CA 1.209 57.654 56.400 0.077 0.000 0.809 555 E CB -0.028 29.724 29.700 0.086 0.000 0.756 555 E HN 0.556 nan 8.360 nan 0.000 0.459 556 H N -1.652 117.396 119.070 -0.036 0.000 2.604 556 H HA 0.162 4.717 4.556 -0.000 0.000 0.273 556 H C 1.296 176.613 175.328 -0.019 0.000 0.971 556 H CA 0.664 56.704 56.048 -0.013 0.000 1.249 556 H CB 0.403 30.177 29.762 0.020 0.000 1.449 556 H HN 0.086 nan 8.280 nan 0.000 0.512 557 C N 0.010 119.237 119.300 -0.122 0.000 3.188 557 C HA 0.444 4.904 4.460 -0.000 0.000 0.315 557 C C 0.033 174.751 174.990 -0.453 0.000 1.285 557 C CA -0.481 58.424 59.018 -0.187 0.000 1.729 557 C CB 0.470 28.154 27.740 -0.093 0.000 2.257 557 C HN 0.148 nan 8.230 nan 0.000 0.645 558 V N 1.826 121.440 119.914 -0.501 0.000 2.409 558 V HA 0.657 4.777 4.120 -0.000 0.000 0.291 558 V C 0.631 176.620 176.094 -0.176 0.000 1.020 558 V CA -0.127 61.880 62.300 -0.488 0.000 0.848 558 V CB 1.071 32.439 31.823 -0.758 0.000 0.990 558 V HN 0.434 nan 8.190 nan 0.000 0.430 559 G N 2.391 111.067 108.800 -0.206 0.000 2.467 559 G HA2 0.341 4.301 3.960 -0.000 0.000 0.257 559 G HA3 0.341 4.301 3.960 -0.000 0.000 0.257 559 G C 1.148 175.956 174.900 -0.154 0.000 1.227 559 G CA 0.341 45.338 45.100 -0.173 0.000 0.835 559 G HN 0.948 nan 8.290 nan 0.000 0.556 560 S N 0.266 115.771 115.700 -0.324 0.000 2.419 560 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 560 S C 1.502 175.998 174.600 -0.174 0.000 1.019 560 S CA 1.656 59.584 58.200 -0.455 0.000 0.982 560 S CB -0.081 62.846 63.200 -0.455 0.000 0.789 560 S HN 0.725 nan 8.310 nan 0.000 0.490 561 E N 1.541 121.674 120.200 -0.111 0.000 2.394 561 E HA 0.250 4.599 4.350 -0.000 0.000 0.191 561 E C 0.336 176.921 176.600 -0.024 0.000 1.044 561 E CA -0.423 55.944 56.400 -0.055 0.000 0.939 561 E CB -0.474 29.190 29.700 -0.060 0.000 1.089 561 E HN 0.380 nan 8.360 nan 0.000 0.456 562 V N 1.374 121.283 119.914 -0.008 0.000 2.872 562 V HA -0.058 4.062 4.120 -0.000 0.000 0.307 562 V C -0.146 175.971 176.094 0.038 0.000 1.072 562 V CA 0.425 62.720 62.300 -0.009 0.000 1.148 562 V CB 1.057 32.866 31.823 -0.023 0.000 0.954 562 V HN 0.450 nan 8.190 nan 0.000 0.490 563 Q N 5.242 125.069 119.800 0.045 0.000 2.339 563 Q HA 0.321 4.661 4.340 -0.000 0.000 0.268 563 Q C -1.852 174.227 176.000 0.131 0.000 1.027 563 Q CA -0.679 55.177 55.803 0.089 0.000 0.759 563 Q CB 1.409 30.192 28.738 0.074 0.000 1.244 563 Q HN 0.853 nan 8.270 nan 0.000 0.464 564 Y N 3.748 124.072 120.300 0.041 0.000 2.402 564 Y HA 0.320 4.870 4.550 -0.000 0.000 0.332 564 Y C -1.165 174.799 175.900 0.107 0.000 0.960 564 Y CA -0.321 57.803 58.100 0.041 0.000 1.228 564 Y CB 1.268 39.727 38.460 -0.002 0.000 1.120 564 Y HN 0.614 nan 8.280 nan 0.000 0.491 565 Q N 5.336 125.068 119.800 -0.113 0.000 2.304 565 Q HA 0.687 5.027 4.340 -0.000 0.000 0.270 565 Q C -2.144 173.799 176.000 -0.094 0.000 1.035 565 Q CA -0.851 54.975 55.803 0.037 0.000 0.781 565 Q CB 1.945 30.794 28.738 0.185 0.000 1.261 565 Q HN 0.568 nan 8.270 nan 0.000 0.444 566 V N 6.086 126.015 119.914 0.026 0.000 2.443 566 V HA 0.470 4.590 4.120 -0.000 0.000 0.293 566 V C -0.098 176.020 176.094 0.040 0.000 1.021 566 V CA -0.658 61.637 62.300 -0.009 0.000 0.848 566 V CB 1.311 33.228 31.823 0.158 0.000 0.998 566 V HN 0.771 nan 8.190 nan 0.000 0.424 567 I N 1.344 121.895 120.570 -0.030 0.000 2.707 567 I HA 0.858 5.028 4.170 -0.000 0.000 0.309 567 I C -0.116 176.048 176.117 0.077 0.000 1.001 567 I CA -0.348 60.980 61.300 0.047 0.000 1.129 567 I CB 2.291 40.345 38.000 0.089 0.000 1.308 567 I HN 0.525 nan 8.210 nan 0.000 0.466 568 S N 3.654 119.406 115.700 0.087 0.000 2.640 568 S HA 0.411 4.881 4.470 -0.000 0.000 0.320 568 S C -0.545 174.107 174.600 0.087 0.000 1.097 568 S CA -0.794 57.468 58.200 0.103 0.000 1.092 568 S CB 0.627 63.883 63.200 0.093 0.000 0.988 568 S HN 0.764 nan 8.310 nan 0.000 0.470 569 R N 3.476 124.029 120.500 0.089 0.000 2.308 569 R HA 0.261 4.601 4.340 -0.000 0.000 0.305 569 R C 0.037 176.381 176.300 0.073 0.000 1.053 569 R CA -0.386 55.763 56.100 0.081 0.000 0.957 569 R CB 0.655 31.004 30.300 0.083 0.000 1.022 569 R HN 0.751 nan 8.270 nan 0.000 0.461 570 E N 3.280 123.524 120.200 0.073 0.000 2.413 570 E HA -0.019 4.331 4.350 -0.000 0.000 0.263 570 E C -0.593 176.041 176.600 0.057 0.000 1.015 570 E CA -0.496 55.944 56.400 0.066 0.000 0.916 570 E CB 0.591 30.341 29.700 0.083 0.000 0.947 570 E HN 0.298 nan 8.360 nan 0.000 0.440 571 L N 5.387 126.634 121.223 0.040 0.000 2.361 571 L HA 0.226 4.565 4.340 -0.000 0.000 0.278 571 L C 0.361 177.241 176.870 0.018 0.000 1.113 571 L CA 0.742 55.599 54.840 0.028 0.000 0.849 571 L CB 0.094 42.163 42.059 0.017 0.000 1.155 571 L HN 0.563 nan 8.230 nan 0.000 0.452 572 R N 2.074 122.588 120.500 0.023 0.000 2.888 572 R HA 0.737 5.076 4.340 -0.000 0.000 0.266 572 R C -0.632 175.674 176.300 0.010 0.000 1.020 572 R CA -1.070 55.039 56.100 0.015 0.000 0.963 572 R CB 1.590 31.920 30.300 0.050 0.000 1.197 572 R HN 0.593 nan 8.270 nan 0.000 0.481 573 A N 0.764 123.584 122.820 -0.000 0.000 2.511 573 A HA 0.350 4.670 4.320 -0.000 0.000 0.242 573 A C 1.330 178.922 177.584 0.013 0.000 1.069 573 A CA 0.603 52.641 52.037 0.001 0.000 0.763 573 A CB 0.288 19.284 19.000 -0.007 0.000 1.001 573 A HN 0.879 nan 8.150 nan 0.000 0.498 574 A N 2.090 124.916 122.820 0.011 0.000 1.958 574 A HA -0.134 4.185 4.320 -0.000 0.000 0.221 574 A C 2.119 179.713 177.584 0.017 0.000 1.178 574 A CA 2.436 54.482 52.037 0.015 0.000 0.642 574 A CB -0.800 18.206 19.000 0.011 0.000 0.816 574 A HN 1.780 nan 8.150 nan 0.000 0.453 575 S N -0.769 114.939 115.700 0.013 0.000 2.660 575 S HA 0.248 4.718 4.470 -0.000 0.000 0.227 575 S C 0.243 174.855 174.600 0.020 0.000 0.948 575 S CA 0.159 58.368 58.200 0.015 0.000 0.948 575 S CB -0.148 63.058 63.200 0.010 0.000 0.779 575 S HN 0.448 nan 8.310 nan 0.000 0.487 576 E N 2.794 123.009 120.200 0.026 0.000 2.344 576 E HA 0.225 4.575 4.350 -0.000 0.000 0.270 576 E C 1.113 177.742 176.600 0.050 0.000 1.021 576 E CA -0.089 56.335 56.400 0.040 0.000 0.887 576 E CB 0.489 30.220 29.700 0.051 0.000 0.997 576 E HN 0.413 nan 8.360 nan 0.000 0.429 577 R N 4.161 124.694 120.500 0.055 0.000 2.532 577 R HA 0.223 4.563 4.340 -0.000 0.000 0.312 577 R C 0.692 177.025 176.300 0.055 0.000 0.923 577 R CA -0.001 56.128 56.100 0.049 0.000 1.115 577 R CB -0.014 30.306 30.300 0.033 0.000 1.703 577 R HN 0.438 nan 8.270 nan 0.000 0.498 578 R N -0.359 120.187 120.500 0.076 0.000 2.142 578 R HA 0.206 4.546 4.340 -0.000 0.000 0.204 578 R C -0.176 176.193 176.300 0.115 0.000 1.059 578 R CA 0.214 56.362 56.100 0.080 0.000 1.055 578 R CB 0.085 30.431 30.300 0.076 0.000 0.976 578 R HN -0.038 nan 8.270 nan 0.000 0.483 579 Y N 2.113 122.418 120.300 0.008 0.000 2.537 579 Y HA -0.022 4.528 4.550 -0.000 0.000 0.339 579 Y C 0.504 176.410 175.900 0.010 0.000 1.066 579 Y CA 0.652 58.757 58.100 0.009 0.000 1.357 579 Y CB 0.558 39.024 38.460 0.010 0.000 1.175 579 Y HN -0.185 nan 8.280 nan 0.000 0.525 580 K N 4.593 124.844 120.400 -0.248 0.000 2.447 580 K HA 0.186 4.506 4.320 -0.000 0.000 0.205 580 K C -0.775 175.691 176.600 -0.225 0.000 1.059 580 K CA -0.253 55.937 56.287 -0.163 0.000 1.065 580 K CB 0.367 32.814 32.500 -0.089 0.000 0.885 580 K HN 0.420 nan 8.250 nan 0.000 0.545 581 L N 1.522 122.479 121.223 -0.443 0.000 2.472 581 L HA 0.089 4.428 4.340 -0.000 0.000 0.260 581 L C 0.013 176.807 176.870 -0.127 0.000 1.209 581 L CA 0.130 54.787 54.840 -0.304 0.000 0.817 581 L CB 0.085 41.889 42.059 -0.425 0.000 1.106 581 L HN 0.167 nan 8.230 nan 0.000 0.479 582 N N 1.113 119.775 118.700 -0.062 0.000 2.034 582 N HA -0.133 4.607 4.740 -0.000 0.000 0.293 582 N C 0.546 176.074 175.510 0.031 0.000 1.336 582 N CA 0.378 53.424 53.050 -0.006 0.000 0.819 582 N CB 0.198 38.689 38.487 0.007 0.000 1.071 582 N HN 0.558 nan 8.380 nan 0.000 0.495 583 E N 1.135 121.358 120.200 0.039 0.000 2.216 583 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 583 E C 0.255 176.899 176.600 0.073 0.000 0.988 583 E CA 0.551 56.991 56.400 0.066 0.000 0.834 583 E CB 0.290 30.025 29.700 0.058 0.000 0.772 583 E HN 0.672 nan 8.360 nan 0.000 0.479 584 A N 0.118 122.978 122.820 0.066 0.000 2.567 584 A HA 0.660 4.979 4.320 -0.000 0.000 0.289 584 A C -1.213 176.408 177.584 0.062 0.000 1.177 584 A CA -0.920 51.160 52.037 0.072 0.000 0.694 584 A CB 1.018 20.070 19.000 0.087 0.000 1.292 584 A HN 0.082 nan 8.150 nan 0.000 0.425 585 M N -0.543 119.093 119.600 0.060 0.000 2.716 585 M HA 0.620 5.100 4.480 -0.000 0.000 0.307 585 M C -1.007 175.326 176.300 0.054 0.000 1.223 585 M CA -0.622 54.707 55.300 0.048 0.000 0.871 585 M CB 0.992 33.612 32.600 0.033 0.000 1.739 585 M HN 0.307 nan 8.290 nan 0.000 0.475 586 N N 0.890 119.618 118.700 0.046 0.000 2.462 586 N HA 0.283 5.023 4.740 -0.000 0.000 0.242 586 N C 0.539 176.059 175.510 0.017 0.000 1.010 586 N CA -0.188 52.895 53.050 0.056 0.000 0.939 586 N CB 1.543 40.072 38.487 0.070 0.000 1.127 586 N HN 0.649 nan 8.380 nan 0.000 0.509 587 V N 2.270 122.190 119.914 0.011 0.000 2.427 587 V HA -0.101 4.018 4.120 -0.000 0.000 0.248 587 V C -0.003 175.965 176.094 -0.210 0.000 1.051 587 V CA 1.514 63.758 62.300 -0.093 0.000 1.048 587 V CB -0.459 31.327 31.823 -0.062 0.000 0.666 587 V HN 0.539 nan 8.190 nan 0.000 0.456 588 Y N -1.026 119.306 120.300 0.053 0.000 2.524 588 Y HA 0.597 5.146 4.550 -0.000 0.000 0.347 588 Y C -0.002 175.965 175.900 0.113 0.000 1.005 588 Y CA -0.932 57.239 58.100 0.118 0.000 1.025 588 Y CB 1.771 40.374 38.460 0.238 0.000 1.275 588 Y HN -0.033 nan 8.280 nan 0.000 0.460 589 N N 1.870 120.750 118.700 0.300 0.000 2.805 589 N HA 0.065 4.805 4.740 -0.000 0.000 0.216 589 N C -1.969 173.662 175.510 0.201 0.000 1.447 589 N CA -0.268 52.910 53.050 0.213 0.000 0.785 589 N CB 0.382 38.953 38.487 0.140 0.000 1.458 589 N HN 0.535 nan 8.380 nan 0.000 0.547 590 E N 0.401 120.762 120.200 0.268 0.000 2.191 590 E HA 0.302 4.652 4.350 -0.000 0.000 0.278 590 E C 0.146 176.833 176.600 0.146 0.000 0.972 590 E CA -0.580 55.944 56.400 0.206 0.000 0.804 590 E CB 1.246 31.092 29.700 0.243 0.000 1.110 590 E HN 0.618 nan 8.360 nan 0.000 0.394 591 N N 0.559 119.318 118.700 0.099 0.000 2.448 591 N HA 0.085 4.825 4.740 -0.000 0.000 0.274 591 N C 0.496 176.052 175.510 0.076 0.000 1.239 591 N CA -0.668 52.437 53.050 0.091 0.000 0.982 591 N CB 0.336 38.872 38.487 0.082 0.000 1.199 591 N HN 0.389 nan 8.380 nan 0.000 0.576 592 F N -0.470 119.450 119.950 -0.050 0.000 2.126 592 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 592 F C 2.328 178.094 175.800 -0.057 0.000 1.096 592 F CA 1.623 59.569 58.000 -0.089 0.000 1.255 592 F CB -0.012 38.922 39.000 -0.109 0.000 0.997 592 F HN 0.475 nan 8.300 nan 0.000 0.479 593 Q N 0.307 120.198 119.800 0.151 0.000 2.079 593 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 593 Q C 2.196 178.194 176.000 -0.003 0.000 0.974 593 Q CA 1.807 57.657 55.803 0.080 0.000 0.840 593 Q CB -0.271 28.518 28.738 0.086 0.000 0.898 593 Q HN 0.576 nan 8.270 nan 0.000 0.430 594 Q N -0.160 119.644 119.800 0.008 0.000 2.119 594 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 594 Q C 2.271 178.264 176.000 -0.012 0.000 0.972 594 Q CA 0.970 56.780 55.803 0.012 0.000 0.847 594 Q CB -0.001 28.766 28.738 0.049 0.000 0.903 594 Q HN 0.324 nan 8.270 nan 0.000 0.433 595 L N 0.342 121.512 121.223 -0.090 0.000 2.046 595 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 595 L C 2.382 179.160 176.870 -0.152 0.000 1.077 595 L CA 0.997 55.751 54.840 -0.144 0.000 0.747 595 L CB -0.321 41.508 42.059 -0.384 0.000 0.896 595 L HN 0.111 nan 8.230 nan 0.000 0.432 596 K N 0.194 120.443 120.400 -0.252 0.000 2.063 596 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 596 K C 1.873 178.444 176.600 -0.048 0.000 1.048 596 K CA 1.365 57.552 56.287 -0.166 0.000 0.928 596 K CB -0.481 31.936 32.500 -0.138 0.000 0.713 596 K HN 0.016 nan 8.250 nan 0.000 0.442 597 V N 0.949 120.846 119.914 -0.028 0.000 2.332 597 V HA -0.282 3.837 4.120 -0.000 0.000 0.248 597 V C 2.358 178.461 176.094 0.014 0.000 1.055 597 V CA 2.198 64.496 62.300 -0.004 0.000 1.038 597 V CB -0.418 31.399 31.823 -0.011 0.000 0.651 597 V HN 0.340 nan 8.190 nan 0.000 0.450 598 R N -0.810 119.705 120.500 0.026 0.000 2.092 598 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 598 R C 2.196 178.516 176.300 0.033 0.000 1.119 598 R CA 1.222 57.350 56.100 0.045 0.000 0.970 598 R CB -0.421 29.945 30.300 0.110 0.000 0.864 598 R HN 0.403 nan 8.270 nan 0.000 0.440 599 V N 1.311 121.248 119.914 0.038 0.000 2.358 599 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 599 V C 2.163 178.261 176.094 0.007 0.000 1.047 599 V CA 1.632 63.933 62.300 0.002 0.000 1.035 599 V CB -0.329 31.528 31.823 0.058 0.000 0.658 599 V HN 0.262 nan 8.190 nan 0.000 0.452 600 E N -0.377 119.836 120.200 0.021 0.000 2.085 600 E HA -0.250 4.099 4.350 -0.000 0.000 0.194 600 E C 2.141 178.753 176.600 0.019 0.000 0.994 600 E CA 1.502 57.914 56.400 0.020 0.000 0.801 600 E CB -0.599 29.113 29.700 0.020 0.000 0.743 600 E HN 0.745 nan 8.360 nan 0.000 0.453 601 H N 0.789 119.815 119.070 -0.073 0.000 2.352 601 H HA -0.122 4.433 4.556 -0.000 0.000 0.299 601 H C 1.863 177.124 175.328 -0.111 0.000 1.097 601 H CA 1.465 57.455 56.048 -0.096 0.000 1.311 601 H CB 0.479 30.182 29.762 -0.099 0.000 1.377 601 H HN 0.072 nan 8.280 nan 0.000 0.504 602 Q N 0.320 120.020 119.800 -0.168 0.000 2.124 602 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 602 Q C 2.477 178.411 176.000 -0.110 0.000 0.977 602 Q CA 0.623 56.300 55.803 -0.209 0.000 0.850 602 Q CB 0.041 28.620 28.738 -0.265 0.000 0.901 602 Q HN 0.516 nan 8.270 nan 0.000 0.429 603 L N 0.753 121.945 121.223 -0.052 0.000 2.558 603 L HA 0.081 4.421 4.340 -0.000 0.000 0.225 603 L C 0.796 177.624 176.870 -0.070 0.000 1.128 603 L CA 0.228 55.057 54.840 -0.019 0.000 0.868 603 L CB -0.374 41.701 42.059 0.028 0.000 1.006 603 L HN 0.142 nan 8.230 nan 0.000 0.454 604 D N 1.938 122.263 120.400 -0.125 0.000 2.458 604 D HA 0.018 4.658 4.640 -0.000 0.000 0.243 604 D C -1.550 174.626 176.300 -0.206 0.000 1.146 604 D CA -1.280 52.628 54.000 -0.153 0.000 0.877 604 D CB 1.971 42.665 40.800 -0.177 0.000 1.176 604 D HN -0.023 nan 8.370 nan 0.000 0.461 605 P HA -0.030 nan 4.420 nan 0.000 0.234 605 P C 0.432 177.509 177.300 -0.372 0.000 1.167 605 P CA 0.824 63.812 63.100 -0.187 0.000 0.763 605 P CB 0.252 31.892 31.700 -0.100 0.000 0.835 606 Q N -1.054 118.399 119.800 -0.578 0.000 2.220 606 Q HA 0.086 4.425 4.340 -0.000 0.000 0.205 606 Q C 0.296 175.379 176.000 -1.528 0.000 0.865 606 Q CA -0.261 54.756 55.803 -1.309 0.000 0.960 606 Q CB -0.108 28.123 28.738 -0.845 0.000 1.097 606 Q HN 0.098 nan 8.270 nan 0.000 0.493 607 N N 0.301 118.507 118.700 -0.823 0.000 2.508 607 N HA -0.029 4.710 4.740 -0.000 0.000 0.253 607 N C -0.131 175.114 175.510 -0.442 0.000 1.145 607 N CA -0.009 52.668 53.050 -0.622 0.000 0.973 607 N CB 0.096 38.291 38.487 -0.487 0.000 1.305 607 N HN 0.258 nan 8.380 nan 0.000 0.506 608 W N 2.066 123.339 121.300 -0.046 0.000 2.392 608 W HA 0.078 4.738 4.660 -0.000 0.000 0.279 608 W C 2.156 178.654 176.519 -0.034 0.000 1.225 608 W CA 0.170 57.496 57.345 -0.031 0.000 1.233 608 W CB -0.043 29.406 29.460 -0.018 0.000 1.122 608 W HN 0.548 nan 8.180 nan 0.000 0.561 609 G N 0.337 109.205 108.800 0.112 0.000 2.598 609 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.215 609 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.215 609 G C 1.146 176.056 174.900 0.017 0.000 1.131 609 G CA 0.570 45.706 45.100 0.059 0.000 0.785 609 G HN 0.122 nan 8.290 nan 0.000 0.539 610 N N -0.055 118.641 118.700 -0.007 0.000 2.322 610 N HA 0.131 4.870 4.740 -0.000 0.000 0.194 610 N C -0.114 175.408 175.510 0.020 0.000 1.126 610 N CA 0.106 53.154 53.050 -0.004 0.000 0.845 610 N CB 0.664 39.126 38.487 -0.041 0.000 0.976 610 N HN 0.141 nan 8.380 nan 0.000 0.475 611 S N 1.048 116.775 115.700 0.046 0.000 2.647 611 S HA 0.473 4.942 4.470 -0.000 0.000 0.300 611 S C -2.662 171.967 174.600 0.050 0.000 1.129 611 S CA -1.322 56.911 58.200 0.055 0.000 1.029 611 S CB 1.042 64.296 63.200 0.089 0.000 1.007 611 S HN -0.055 nan 8.310 nan 0.000 0.484 612 P HA 0.204 nan 4.420 nan 0.000 0.273 612 P C -0.711 176.598 177.300 0.014 0.000 1.250 612 P CA -0.556 62.556 63.100 0.020 0.000 0.793 612 P CB 0.426 32.132 31.700 0.010 0.000 1.011 613 K N 0.834 121.244 120.400 0.017 0.000 2.448 613 K HA 0.090 4.410 4.320 -0.000 0.000 0.278 613 K C -0.043 176.560 176.600 0.006 0.000 1.009 613 K CA -0.326 55.975 56.287 0.023 0.000 0.995 613 K CB -0.075 32.442 32.500 0.029 0.000 0.917 613 K HN 0.225 nan 8.250 nan 0.000 0.481 614 L N 3.697 124.926 121.223 0.010 0.000 2.472 614 L HA 0.222 4.562 4.340 -0.000 0.000 0.260 614 L C 0.392 177.223 176.870 -0.065 0.000 1.209 614 L CA 0.366 55.161 54.840 -0.075 0.000 0.817 614 L CB 0.602 42.591 42.059 -0.118 0.000 1.106 614 L HN 0.567 nan 8.230 nan 0.000 0.479 615 R N 1.706 122.092 120.500 -0.190 0.000 2.476 615 R HA 0.452 4.791 4.340 -0.000 0.000 0.305 615 R C -1.512 174.669 176.300 -0.199 0.000 0.965 615 R CA -0.452 55.599 56.100 -0.081 0.000 0.867 615 R CB 1.146 31.440 30.300 -0.011 0.000 1.176 615 R HN 0.293 nan 8.270 nan 0.000 0.447 616 F N 0.443 120.420 119.950 0.045 0.000 2.480 616 F HA 0.489 5.016 4.527 -0.000 0.000 0.329 616 F C 0.443 176.263 175.800 0.034 0.000 1.091 616 F CA -0.436 57.598 58.000 0.056 0.000 0.972 616 F CB 2.403 41.409 39.000 0.010 0.000 1.150 616 F HN 0.175 nan 8.300 nan 0.000 0.467 617 T N 3.021 117.724 114.554 0.249 0.000 2.949 617 T HA 0.471 4.821 4.350 -0.000 0.000 0.300 617 T C -0.496 174.144 174.700 -0.100 0.000 0.988 617 T CA -0.848 61.249 62.100 -0.006 0.000 0.993 617 T CB 1.197 70.052 68.868 -0.022 0.000 0.984 617 T HN 0.435 nan 8.240 nan 0.000 0.442 618 R N 1.754 122.085 120.500 -0.283 0.000 2.532 618 R HA 0.689 5.029 4.340 -0.000 0.000 0.295 618 R C -1.203 174.818 176.300 -0.464 0.000 0.968 618 R CA -0.721 55.261 56.100 -0.196 0.000 0.916 618 R CB 1.358 31.630 30.300 -0.048 0.000 1.124 618 R HN 0.499 nan 8.270 nan 0.000 0.463 619 F N 3.479 123.462 119.950 0.055 0.000 2.496 619 F HA 0.425 4.952 4.527 -0.000 0.000 0.341 619 F C -0.238 175.593 175.800 0.052 0.000 1.134 619 F CA -0.953 57.071 58.000 0.040 0.000 0.968 619 F CB 1.244 40.262 39.000 0.030 0.000 1.205 619 F HN 0.083 nan 8.300 nan 0.000 0.436 620 I N 3.119 123.789 120.570 0.166 0.000 2.354 620 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 620 I C 0.229 176.411 176.117 0.109 0.000 0.989 620 I CA -0.328 61.049 61.300 0.128 0.000 1.188 620 I CB 1.391 39.445 38.000 0.091 0.000 1.342 620 I HN 0.678 nan 8.210 nan 0.000 0.457 621 T N 1.428 116.041 114.554 0.098 0.000 2.804 621 T HA 0.466 4.816 4.350 -0.000 0.000 0.290 621 T C -0.007 174.720 174.700 0.045 0.000 1.099 621 T CA -0.718 61.425 62.100 0.071 0.000 1.011 621 T CB 1.410 70.325 68.868 0.078 0.000 1.291 621 T HN 0.450 nan 8.240 nan 0.000 0.523 622 N N -0.706 118.007 118.700 0.023 0.000 2.727 622 N HA -0.115 4.625 4.740 -0.000 0.000 0.249 622 N C -0.298 175.192 175.510 -0.034 0.000 1.048 622 N CA 0.712 53.760 53.050 -0.004 0.000 0.714 622 N CB -1.807 36.684 38.487 0.007 0.000 0.959 622 N HN 0.675 nan 8.380 nan 0.000 0.544 623 V N 0.333 120.230 119.914 -0.028 0.000 2.585 623 V HA 0.068 4.188 4.120 -0.000 0.000 0.296 623 V C 0.767 176.803 176.094 -0.098 0.000 1.035 623 V CA 0.435 62.706 62.300 -0.049 0.000 1.084 623 V CB 1.106 32.912 31.823 -0.027 0.000 0.953 623 V HN 0.229 nan 8.190 nan 0.000 0.483 624 Q N 2.657 122.344 119.800 -0.189 0.000 2.397 624 Q HA 0.822 5.162 4.340 -0.000 0.000 0.275 624 Q C -0.799 175.121 176.000 -0.134 0.000 1.090 624 Q CA -0.719 54.906 55.803 -0.298 0.000 0.809 624 Q CB 2.706 30.926 28.738 -0.864 0.000 1.362 624 Q HN 0.872 nan 8.270 nan 0.000 0.431 625 A N 0.926 123.819 122.820 0.122 0.000 2.455 625 A HA 0.932 5.252 4.320 -0.000 0.000 0.300 625 A C -1.681 176.145 177.584 0.404 0.000 1.040 625 A CA -0.373 51.837 52.037 0.289 0.000 0.697 625 A CB 1.790 20.851 19.000 0.102 0.000 1.265 625 A HN 0.691 nan 8.150 nan 0.000 0.407 626 A N 2.486 125.548 122.820 0.403 0.000 2.517 626 A HA 0.671 4.991 4.320 -0.000 0.000 0.297 626 A C -0.645 177.048 177.584 0.182 0.000 1.050 626 A CA -0.607 51.557 52.037 0.212 0.000 0.694 626 A CB 0.906 19.947 19.000 0.068 0.000 1.277 626 A HN 0.775 nan 8.150 nan 0.000 0.400 627 M N 1.587 121.259 119.600 0.120 0.000 2.248 627 M HA 0.137 4.617 4.480 -0.000 0.000 0.337 627 M C 0.233 176.628 176.300 0.159 0.000 1.121 627 M CA -0.045 55.328 55.300 0.122 0.000 1.155 627 M CB -0.136 32.504 32.600 0.066 0.000 1.514 627 M HN 0.900 nan 8.290 nan 0.000 0.452 628 D N 0.743 121.273 120.400 0.218 0.000 2.399 628 D HA 0.108 4.748 4.640 -0.000 0.000 0.241 628 D C 0.883 177.236 176.300 0.089 0.000 1.133 628 D CA -0.117 54.020 54.000 0.228 0.000 0.890 628 D CB 1.101 42.033 40.800 0.220 0.000 1.201 628 D HN 0.339 nan 8.370 nan 0.000 0.432 629 V N 3.028 122.970 119.914 0.047 0.000 2.719 629 V HA -0.090 4.030 4.120 -0.000 0.000 0.252 629 V C 1.306 177.413 176.094 0.021 0.000 1.065 629 V CA 1.281 63.591 62.300 0.018 0.000 1.086 629 V CB -0.456 31.362 31.823 -0.008 0.000 0.700 629 V HN 0.563 nan 8.190 nan 0.000 0.467 630 N N -1.021 117.697 118.700 0.031 0.000 2.510 630 N HA 0.049 4.788 4.740 -0.000 0.000 0.186 630 N C 0.533 176.057 175.510 0.023 0.000 1.051 630 N CA 0.331 53.395 53.050 0.023 0.000 0.877 630 N CB 0.209 38.709 38.487 0.021 0.000 1.183 630 N HN 0.336 nan 8.380 nan 0.000 0.443 631 D N 1.365 121.785 120.400 0.033 0.000 2.427 631 D HA 0.173 4.813 4.640 -0.000 0.000 0.226 631 D C 0.415 176.730 176.300 0.026 0.000 1.076 631 D CA -0.173 53.840 54.000 0.022 0.000 0.849 631 D CB 0.970 41.779 40.800 0.015 0.000 1.052 631 D HN -0.028 nan 8.370 nan 0.000 0.515 632 K N 2.374 122.786 120.400 0.019 0.000 2.486 632 K HA 0.018 4.338 4.320 -0.000 0.000 0.194 632 K C 0.653 177.264 176.600 0.018 0.000 1.033 632 K CA 0.466 56.765 56.287 0.020 0.000 1.004 632 K CB 0.751 33.259 32.500 0.014 0.000 0.798 632 K HN 0.497 nan 8.250 nan 0.000 0.495 633 E N 0.720 120.927 120.200 0.012 0.000 2.474 633 E HA 0.098 4.448 4.350 -0.000 0.000 0.195 633 E C 0.337 176.945 176.600 0.012 0.000 1.039 633 E CA 0.044 56.450 56.400 0.010 0.000 0.881 633 E CB 0.435 30.136 29.700 0.002 0.000 0.970 633 E HN 0.193 nan 8.360 nan 0.000 0.486 634 L N 2.358 123.585 121.223 0.007 0.000 2.272 634 L HA 0.282 4.622 4.340 -0.000 0.000 0.289 634 L C -0.821 176.041 176.870 -0.014 0.000 1.032 634 L CA -0.793 54.035 54.840 -0.020 0.000 0.810 634 L CB 1.184 43.204 42.059 -0.065 0.000 1.205 634 L HN 0.039 nan 8.230 nan 0.000 0.422 635 L N 4.893 126.123 121.223 0.012 0.000 2.287 635 L HA 0.376 4.716 4.340 -0.000 0.000 0.287 635 L C -0.294 176.611 176.870 0.058 0.000 1.022 635 L CA -0.133 54.746 54.840 0.065 0.000 0.814 635 L CB 0.920 43.033 42.059 0.089 0.000 1.217 635 L HN 0.398 nan 8.230 nan 0.000 0.420 636 H N 6.750 125.921 119.070 0.168 0.000 2.620 636 H HA 0.423 4.979 4.556 -0.000 0.000 0.313 636 H C -0.665 174.865 175.328 0.337 0.000 1.075 636 H CA -0.024 56.164 56.048 0.232 0.000 1.397 636 H CB 1.198 31.031 29.762 0.118 0.000 1.446 636 H HN 0.542 nan 8.280 nan 0.000 0.493 637 I N 3.350 124.183 120.570 0.438 0.000 2.498 637 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 637 I C 0.089 176.395 176.117 0.315 0.000 1.032 637 I CA -0.569 60.917 61.300 0.310 0.000 1.073 637 I CB 2.394 40.465 38.000 0.118 0.000 1.251 637 I HN 0.311 nan 8.210 nan 0.000 0.426 638 R N 4.332 124.923 120.500 0.151 0.000 2.562 638 R HA 0.781 5.121 4.340 -0.000 0.000 0.298 638 R C -1.079 175.231 176.300 0.017 0.000 0.961 638 R CA -0.259 55.893 56.100 0.087 0.000 0.881 638 R CB 1.896 32.156 30.300 -0.066 0.000 1.159 638 R HN 0.853 nan 8.270 nan 0.000 0.450 639 S N 2.318 118.064 115.700 0.076 0.000 2.565 639 S HA 0.487 4.956 4.470 -0.000 0.000 0.269 639 S C -1.535 173.122 174.600 0.094 0.000 1.153 639 S CA -1.199 57.041 58.200 0.067 0.000 0.835 639 S CB 1.652 64.904 63.200 0.086 0.000 1.122 639 S HN 0.599 nan 8.310 nan 0.000 0.462 640 N N 0.015 118.769 118.700 0.089 0.000 2.370 640 N HA 0.738 5.477 4.740 -0.000 0.000 0.303 640 N C -1.501 174.088 175.510 0.132 0.000 1.103 640 N CA -0.593 52.522 53.050 0.108 0.000 0.848 640 N CB 1.869 40.414 38.487 0.096 0.000 1.235 640 N HN 0.658 nan 8.380 nan 0.000 0.496 641 V N 2.439 122.445 119.914 0.153 0.000 2.709 641 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 641 V C -1.091 175.109 176.094 0.177 0.000 1.062 641 V CA -0.703 61.701 62.300 0.173 0.000 0.901 641 V CB 1.445 33.370 31.823 0.170 0.000 1.003 641 V HN 0.537 nan 8.190 nan 0.000 0.425 642 I N 7.074 127.758 120.570 0.191 0.000 2.378 642 I HA 0.495 4.665 4.170 -0.000 0.000 0.291 642 I C -0.687 175.588 176.117 0.264 0.000 0.992 642 I CA -0.546 60.806 61.300 0.088 0.000 1.154 642 I CB 1.743 39.742 38.000 -0.003 0.000 1.315 642 I HN 0.467 nan 8.210 nan 0.000 0.448 643 L N 6.786 128.147 121.223 0.231 0.000 2.376 643 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 643 L C -0.903 176.212 176.870 0.409 0.000 0.987 643 L CA -0.481 54.562 54.840 0.340 0.000 0.828 643 L CB 1.401 43.636 42.059 0.293 0.000 1.249 643 L HN 0.607 nan 8.230 nan 0.000 0.409 644 H N 6.044 125.293 119.070 0.299 0.000 2.476 644 H HA 0.424 4.980 4.556 -0.000 0.000 0.328 644 H C -1.456 173.962 175.328 0.149 0.000 1.073 644 H CA -0.671 55.509 56.048 0.220 0.000 1.229 644 H CB 1.478 31.385 29.762 0.242 0.000 1.432 644 H HN 0.679 nan 8.280 nan 0.000 0.477 645 R N 3.820 124.183 120.500 -0.229 0.000 2.513 645 R HA 0.625 4.965 4.340 -0.000 0.000 0.301 645 R C -1.835 174.185 176.300 -0.466 0.000 0.968 645 R CA -0.733 55.148 56.100 -0.364 0.000 0.872 645 R CB 1.200 31.374 30.300 -0.210 0.000 1.177 645 R HN 0.638 nan 8.270 nan 0.000 0.444 646 A N 5.042 127.633 122.820 -0.382 0.000 2.356 646 A HA 0.723 5.042 4.320 -0.000 0.000 0.310 646 A C -1.073 176.397 177.584 -0.190 0.000 1.075 646 A CA -0.885 51.009 52.037 -0.239 0.000 0.746 646 A CB 1.133 20.083 19.000 -0.083 0.000 1.221 646 A HN 0.944 nan 8.150 nan 0.000 0.443 647 R N 1.335 121.748 120.500 -0.146 0.000 2.692 647 R HA 0.698 5.038 4.340 -0.000 0.000 0.269 647 R C -0.604 175.645 176.300 -0.085 0.000 1.030 647 R CA -0.957 55.073 56.100 -0.116 0.000 0.882 647 R CB 0.817 31.036 30.300 -0.135 0.000 1.250 647 R HN 0.647 nan 8.270 nan 0.000 0.465 648 R N 0.633 121.098 120.500 -0.058 0.000 3.416 648 R HA -0.263 4.076 4.340 -0.000 0.000 0.263 648 R C 0.824 177.103 176.300 -0.035 0.000 1.053 648 R CA 1.105 57.180 56.100 -0.043 0.000 0.705 648 R CB -1.897 28.372 30.300 -0.051 0.000 1.124 648 R HN 1.259 nan 8.270 nan 0.000 0.444 649 G N 0.320 109.104 108.800 -0.027 0.000 3.909 649 G HA2 -0.466 3.494 3.960 -0.000 0.000 0.218 649 G HA3 -0.466 3.494 3.960 -0.000 0.000 0.218 649 G C 0.329 175.220 174.900 -0.014 0.000 1.404 649 G CA 0.579 45.669 45.100 -0.016 0.000 0.905 649 G HN 0.643 nan 8.290 nan 0.000 0.589 650 N N 0.503 119.190 118.700 -0.021 0.000 2.240 650 N HA 0.248 4.988 4.740 -0.000 0.000 0.240 650 N C 0.097 175.594 175.510 -0.021 0.000 1.277 650 N CA 0.566 53.609 53.050 -0.012 0.000 0.873 650 N CB 0.284 38.770 38.487 -0.002 0.000 1.222 650 N HN 0.720 nan 8.380 nan 0.000 0.507 651 Q N 0.968 120.737 119.800 -0.052 0.000 2.278 651 Q HA 0.536 4.876 4.340 -0.000 0.000 0.257 651 Q C -1.427 174.518 176.000 -0.093 0.000 0.928 651 Q CA -0.517 55.240 55.803 -0.077 0.000 0.932 651 Q CB 1.195 29.837 28.738 -0.160 0.000 1.221 651 Q HN 0.054 nan 8.270 nan 0.000 0.434 652 V N 4.618 124.489 119.914 -0.072 0.000 2.569 652 V HA 0.381 4.501 4.120 -0.000 0.000 0.301 652 V C -1.081 174.937 176.094 -0.126 0.000 1.044 652 V CA -0.854 61.359 62.300 -0.145 0.000 0.874 652 V CB 2.076 33.854 31.823 -0.075 0.000 1.002 652 V HN 0.815 nan 8.190 nan 0.000 0.424 653 D N 3.273 123.558 120.400 -0.193 0.000 2.646 653 D HA 0.606 5.246 4.640 -0.000 0.000 0.245 653 D C -0.972 175.167 176.300 -0.268 0.000 1.099 653 D CA -0.238 53.635 54.000 -0.211 0.000 0.849 653 D CB 2.991 43.697 40.800 -0.157 0.000 1.448 653 D HN 0.272 nan 8.370 nan 0.000 0.489 654 V N 2.506 122.233 119.914 -0.312 0.000 2.487 654 V HA 0.455 4.575 4.120 -0.000 0.000 0.298 654 V C -0.612 175.259 176.094 -0.372 0.000 1.028 654 V CA -0.746 61.429 62.300 -0.209 0.000 0.860 654 V CB 0.992 32.764 31.823 -0.084 0.000 0.991 654 V HN 0.337 nan 8.190 nan 0.000 0.427 655 F N 3.744 123.654 119.950 -0.068 0.000 2.480 655 F HA 0.734 5.261 4.527 -0.000 0.000 0.329 655 F C -0.520 175.216 175.800 -0.107 0.000 1.091 655 F CA -0.750 57.321 58.000 0.118 0.000 0.972 655 F CB 1.640 40.764 39.000 0.208 0.000 1.150 655 F HN 0.345 nan 8.300 nan 0.000 0.467 656 Y N 1.246 121.763 120.300 0.362 0.000 2.373 656 Y HA 0.740 5.290 4.550 -0.000 0.000 0.336 656 Y C -0.203 175.714 175.900 0.028 0.000 0.979 656 Y CA -1.102 57.090 58.100 0.153 0.000 1.080 656 Y CB 1.935 40.418 38.460 0.039 0.000 1.190 656 Y HN 0.781 nan 8.280 nan 0.000 0.446 657 A N 1.509 124.445 122.820 0.193 0.000 2.608 657 A HA 0.900 5.220 4.320 -0.000 0.000 0.292 657 A C -1.720 175.927 177.584 0.104 0.000 1.066 657 A CA -0.514 51.577 52.037 0.090 0.000 0.676 657 A CB 0.785 19.889 19.000 0.173 0.000 1.277 657 A HN 0.956 nan 8.150 nan 0.000 0.413 658 A N 0.962 123.825 122.820 0.072 0.000 2.305 658 A HA 0.781 5.101 4.320 -0.000 0.000 0.322 658 A C -0.082 177.563 177.584 0.101 0.000 1.187 658 A CA -0.569 51.523 52.037 0.092 0.000 0.825 658 A CB 0.558 19.613 19.000 0.091 0.000 1.164 658 A HN 0.734 nan 8.150 nan 0.000 0.498 659 R N 2.093 122.671 120.500 0.130 0.000 2.393 659 R HA 0.399 4.739 4.340 -0.000 0.000 0.315 659 R C -1.167 175.262 176.300 0.215 0.000 0.952 659 R CA -0.376 55.813 56.100 0.148 0.000 0.842 659 R CB 2.028 32.422 30.300 0.157 0.000 1.163 659 R HN 0.752 nan 8.270 nan 0.000 0.450 660 E N 2.774 123.138 120.200 0.274 0.000 2.055 660 E HA 0.159 4.509 4.350 -0.000 0.000 0.274 660 E C -0.932 175.866 176.600 0.330 0.000 0.949 660 E CA -0.477 56.135 56.400 0.353 0.000 0.775 660 E CB 1.162 31.135 29.700 0.456 0.000 1.097 660 E HN 0.344 nan 8.360 nan 0.000 0.404 661 D N 2.317 122.922 120.400 0.343 0.000 2.299 661 D HA 0.366 5.006 4.640 -0.000 0.000 0.243 661 D C -0.443 176.038 176.300 0.301 0.000 0.982 661 D CA -0.565 53.626 54.000 0.317 0.000 0.924 661 D CB 1.550 42.659 40.800 0.515 0.000 1.238 661 D HN 0.101 nan 8.370 nan 0.000 0.484 662 K N 0.669 121.158 120.400 0.148 0.000 2.397 662 K HA 0.499 4.819 4.320 -0.000 0.000 0.253 662 K C -1.167 175.457 176.600 0.039 0.000 0.932 662 K CA -0.748 55.572 56.287 0.056 0.000 0.795 662 K CB 1.943 34.389 32.500 -0.089 0.000 1.159 662 K HN 0.285 nan 8.250 nan 0.000 0.424 663 W N 1.892 123.158 121.300 -0.056 0.000 2.819 663 W HA 0.505 5.165 4.660 -0.000 0.000 0.337 663 W C -0.400 176.084 176.519 -0.058 0.000 1.077 663 W CA -0.542 56.779 57.345 -0.040 0.000 1.226 663 W CB 1.842 31.293 29.460 -0.015 0.000 1.419 663 W HN 0.334 nan 8.180 nan 0.000 0.502 664 K N 1.907 122.392 120.400 0.142 0.000 2.502 664 K HA 0.517 4.837 4.320 -0.000 0.000 0.257 664 K C -0.437 176.192 176.600 0.048 0.000 0.938 664 K CA -0.909 55.415 56.287 0.063 0.000 0.819 664 K CB 1.568 34.068 32.500 -0.000 0.000 1.333 664 K HN 0.474 nan 8.250 nan 0.000 0.434 665 R N 1.421 121.939 120.500 0.030 0.000 2.442 665 R HA 0.229 4.569 4.340 -0.000 0.000 0.291 665 R C 0.219 176.510 176.300 -0.016 0.000 1.069 665 R CA 0.214 56.320 56.100 0.010 0.000 1.022 665 R CB 1.142 31.445 30.300 0.004 0.000 0.976 665 R HN 0.832 nan 8.270 nan 0.000 0.443 666 G N 1.240 110.021 108.800 -0.032 0.000 3.340 666 G HA2 0.036 3.996 3.960 -0.000 0.000 0.176 666 G HA3 0.036 3.996 3.960 -0.000 0.000 0.176 666 G C -0.921 173.949 174.900 -0.050 0.000 1.103 666 G CA -0.509 44.560 45.100 -0.051 0.000 0.779 666 G HN 0.592 nan 8.290 nan 0.000 0.673 667 E N 0.670 120.831 120.200 -0.064 0.000 2.694 667 E HA 0.282 4.632 4.350 -0.000 0.000 0.250 667 E C 1.243 177.820 176.600 -0.037 0.000 0.963 667 E CA 0.977 57.345 56.400 -0.054 0.000 0.949 667 E CB -0.340 29.320 29.700 -0.067 0.000 0.911 667 E HN 1.315 nan 8.360 nan 0.000 0.500 668 G N 3.270 112.055 108.800 -0.026 0.000 2.155 668 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 668 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 668 G C 0.887 175.781 174.900 -0.011 0.000 0.983 668 G CA 0.420 45.512 45.100 -0.013 0.000 0.676 668 G HN 1.545 nan 8.290 nan 0.000 0.528 669 G N -2.575 106.215 108.800 -0.017 0.000 2.179 669 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.260 669 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.260 669 G C 0.529 175.420 174.900 -0.014 0.000 0.977 669 G CA 0.611 45.704 45.100 -0.012 0.000 0.641 669 G HN 1.723 nan 8.290 nan 0.000 0.533 670 V N 1.109 121.006 119.914 -0.028 0.000 2.521 670 V HA 0.320 4.439 4.120 -0.000 0.000 0.286 670 V C 1.297 177.373 176.094 -0.029 0.000 1.034 670 V CA -0.188 62.080 62.300 -0.052 0.000 1.045 670 V CB 1.100 32.851 31.823 -0.120 0.000 0.974 670 V HN 0.453 nan 8.190 nan 0.000 0.480 671 R N 4.432 124.939 120.500 0.012 0.000 2.421 671 R HA 0.269 4.609 4.340 -0.000 0.000 0.305 671 R C -0.157 176.289 176.300 0.243 0.000 1.039 671 R CA 0.314 56.484 56.100 0.117 0.000 1.003 671 R CB 0.276 30.638 30.300 0.104 0.000 0.959 671 R HN 0.694 nan 8.270 nan 0.000 0.427 672 K N 3.359 123.870 120.400 0.184 0.000 2.385 672 K HA 0.267 4.587 4.320 -0.000 0.000 0.248 672 K C -1.164 175.229 176.600 -0.345 0.000 0.955 672 K CA -1.199 55.075 56.287 -0.021 0.000 0.816 672 K CB 1.777 34.189 32.500 -0.147 0.000 1.250 672 K HN 0.251 nan 8.250 nan 0.000 0.434 673 L N 2.963 123.586 121.223 -1.001 0.000 2.477 673 L HA 0.005 4.344 4.340 -0.000 0.000 0.272 673 L C 0.536 177.076 176.870 -0.550 0.000 1.157 673 L CA 0.446 54.541 54.840 -1.241 0.000 0.889 673 L CB 0.885 42.198 42.059 -1.242 0.000 1.158 673 L HN 0.622 nan 8.230 nan 0.000 0.473 674 V N 1.404 121.087 119.914 -0.384 0.000 3.645 674 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 674 V C 0.307 176.327 176.094 -0.124 0.000 1.356 674 V CA 0.129 62.313 62.300 -0.194 0.000 1.051 674 V CB -0.377 31.372 31.823 -0.123 0.000 0.828 674 V HN 0.860 nan 8.190 nan 0.000 0.441 675 Q N 0.859 120.578 119.800 -0.135 0.000 2.327 675 Q HA 0.533 4.873 4.340 -0.000 0.000 0.265 675 Q C -1.312 174.679 176.000 -0.015 0.000 0.993 675 Q CA -0.571 55.213 55.803 -0.033 0.000 0.885 675 Q CB 2.667 31.415 28.738 0.016 0.000 1.379 675 Q HN 0.559 nan 8.270 nan 0.000 0.408 676 R N 3.595 124.100 120.500 0.009 0.000 2.575 676 R HA 0.583 4.923 4.340 -0.000 0.000 0.293 676 R C -2.129 174.194 176.300 0.037 0.000 0.983 676 R CA -0.378 55.724 56.100 0.004 0.000 0.887 676 R CB 1.242 31.477 30.300 -0.109 0.000 1.184 676 R HN 0.526 nan 8.270 nan 0.000 0.445 677 F N 5.148 125.084 119.950 -0.024 0.000 2.518 677 F HA 0.561 5.088 4.527 -0.000 0.000 0.323 677 F C -1.656 174.164 175.800 0.033 0.000 1.129 677 F CA -0.633 57.367 58.000 0.000 0.000 0.920 677 F CB 1.760 40.795 39.000 0.059 0.000 1.160 677 F HN 0.193 nan 8.300 nan 0.000 0.440 678 V N 5.066 124.533 119.914 -0.744 0.000 2.638 678 V HA 0.292 4.412 4.120 -0.000 0.000 0.306 678 V C -1.194 174.457 176.094 -0.738 0.000 1.052 678 V CA -0.793 61.190 62.300 -0.528 0.000 0.885 678 V CB 1.800 33.524 31.823 -0.164 0.000 0.999 678 V HN 0.654 nan 8.190 nan 0.000 0.424 679 D N 3.262 123.357 120.400 -0.508 0.000 2.467 679 D HA 0.160 4.800 4.640 -0.000 0.000 0.220 679 D C -0.665 175.607 176.300 -0.048 0.000 1.103 679 D CA -0.380 53.475 54.000 -0.240 0.000 0.886 679 D CB 0.523 41.286 40.800 -0.061 0.000 1.025 679 D HN 0.454 nan 8.370 nan 0.000 0.514 680 Y N 5.098 125.364 120.300 -0.058 0.000 2.544 680 Y HA 0.147 4.697 4.550 -0.000 0.000 0.330 680 Y C -1.208 174.721 175.900 0.049 0.000 1.136 680 Y CA -1.400 56.715 58.100 0.025 0.000 1.417 680 Y CB 1.090 39.587 38.460 0.062 0.000 1.229 680 Y HN 0.365 nan 8.280 nan 0.000 0.532 681 P HA -0.094 nan 4.420 nan 0.000 0.222 681 P C -0.786 176.448 177.300 -0.111 0.000 1.153 681 P CA 1.076 64.028 63.100 -0.246 0.000 0.798 681 P CB 0.321 31.858 31.700 -0.272 0.000 0.796 682 E N 0.131 120.306 120.200 -0.042 0.000 2.167 682 E HA 0.170 4.520 4.350 -0.000 0.000 0.284 682 E C 0.869 177.593 176.600 0.206 0.000 1.016 682 E CA -0.476 56.002 56.400 0.129 0.000 0.817 682 E CB 1.387 31.225 29.700 0.229 0.000 1.080 682 E HN -0.162 nan 8.360 nan 0.000 0.397 683 R N 3.452 124.022 120.500 0.116 0.000 2.066 683 R HA 0.004 4.344 4.340 -0.000 0.000 0.232 683 R C 0.420 176.778 176.300 0.096 0.000 1.131 683 R CA 1.330 57.494 56.100 0.105 0.000 0.955 683 R CB 0.089 30.428 30.300 0.065 0.000 0.851 683 R HN 0.538 nan 8.270 nan 0.000 0.432 684 I N 2.457 123.072 120.570 0.076 0.000 2.312 684 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 684 I C -0.420 175.736 176.117 0.064 0.000 1.008 684 I CA -0.692 60.640 61.300 0.053 0.000 1.226 684 I CB 1.515 39.532 38.000 0.027 0.000 1.371 684 I HN 0.029 nan 8.210 nan 0.000 0.468 685 L N 6.752 128.012 121.223 0.062 0.000 2.416 685 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 685 L C 0.704 177.577 176.870 0.005 0.000 1.161 685 L CA -0.228 54.651 54.840 0.065 0.000 0.845 685 L CB 0.364 42.454 42.059 0.051 0.000 1.119 685 L HN 0.622 nan 8.230 nan 0.000 0.464 686 Q N 1.990 121.780 119.800 -0.017 0.000 2.206 686 Q HA 0.128 4.467 4.340 -0.000 0.000 0.265 686 Q C 0.571 176.484 176.000 -0.146 0.000 0.866 686 Q CA 0.017 55.769 55.803 -0.085 0.000 1.073 686 Q CB 0.647 29.348 28.738 -0.062 0.000 1.165 686 Q HN 0.805 nan 8.270 nan 0.000 0.465 687 T N -3.917 110.564 114.554 -0.120 0.000 3.252 687 T HA 0.192 4.542 4.350 -0.000 0.000 0.286 687 T C 0.602 175.386 174.700 0.140 0.000 1.013 687 T CA -0.302 61.747 62.100 -0.084 0.000 0.914 687 T CB 0.015 68.694 68.868 -0.315 0.000 1.131 687 T HN 0.348 nan 8.240 nan 0.000 0.529 688 H N 0.964 120.042 119.070 0.014 0.000 4.829 688 H HA -0.231 4.324 4.556 -0.000 0.000 0.080 688 H C 0.291 175.644 175.328 0.043 0.000 0.582 688 H CA 2.270 58.333 56.048 0.026 0.000 1.075 688 H CB -1.570 28.207 29.762 0.025 0.000 0.466 688 H HN 0.753 nan 8.280 nan 0.000 0.746 689 N N -0.312 118.510 118.700 0.203 0.000 3.261 689 N HA 0.331 5.071 4.740 -0.000 0.000 0.248 689 N C -0.921 174.701 175.510 0.187 0.000 1.498 689 N CA -0.498 52.630 53.050 0.129 0.000 0.884 689 N CB 0.696 39.234 38.487 0.085 0.000 1.428 689 N HN 0.112 nan 8.380 nan 0.000 0.517 690 L N -0.036 121.215 121.223 0.046 0.000 3.154 690 L HA 0.399 4.738 4.340 -0.000 0.000 0.266 690 L C -0.041 176.764 176.870 -0.108 0.000 1.300 690 L CA -0.329 54.492 54.840 -0.033 0.000 1.028 690 L CB 0.051 42.043 42.059 -0.112 0.000 1.412 690 L HN 0.574 nan 8.230 nan 0.000 0.564 691 M N 2.159 121.713 119.600 -0.077 0.000 3.759 691 M HA 0.167 4.647 4.480 -0.000 0.000 0.190 691 M C -0.328 175.872 176.300 -0.168 0.000 1.478 691 M CA 0.197 55.437 55.300 -0.100 0.000 1.691 691 M CB -0.805 31.764 32.600 -0.052 0.000 1.113 691 M HN 0.070 nan 8.290 nan 0.000 0.542 692 V N -2.339 117.426 119.914 -0.248 0.000 3.049 692 V HA 0.596 4.716 4.120 -0.000 0.000 0.309 692 V C -0.910 174.955 176.094 -0.380 0.000 1.148 692 V CA -1.121 60.976 62.300 -0.338 0.000 0.990 692 V CB 2.061 33.677 31.823 -0.345 0.000 1.039 692 V HN 0.265 nan 8.190 nan 0.000 0.430 693 F N 3.330 123.097 119.950 -0.304 0.000 2.404 693 F HA 0.542 5.069 4.527 -0.000 0.000 0.359 693 F C 0.643 176.339 175.800 -0.173 0.000 1.134 693 F CA -0.429 57.368 58.000 -0.338 0.000 1.160 693 F CB 0.875 39.484 39.000 -0.652 0.000 1.186 693 F HN 0.379 nan 8.300 nan 0.000 0.526 694 L N 0.000 121.302 121.223 0.132 0.000 2.949 694 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 694 L CA 0.000 54.911 54.840 0.118 0.000 0.813 694 L CB 0.000 42.114 42.059 0.091 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502