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 1ndo_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 0.000 176.221 176.300 -0.132 0.000 1.140 502 M CA 0.000 55.221 55.300 -0.131 0.000 0.988 502 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 503 I N 3.069 123.562 120.570 -0.128 0.000 2.371 503 I HA 0.302 4.472 4.170 0.000 0.000 0.290 503 I C -0.256 175.823 176.117 -0.062 0.000 1.028 503 I CA 0.022 61.263 61.300 -0.100 0.000 1.345 503 I CB 0.336 38.282 38.000 -0.091 0.000 1.407 503 I HN 0.625 nan 8.210 nan 0.000 0.501 504 N N 6.948 125.618 118.700 -0.050 0.000 2.500 504 N HA 0.187 4.928 4.740 0.000 0.000 0.236 504 N C 0.820 176.315 175.510 -0.025 0.000 1.022 504 N CA -0.425 52.605 53.050 -0.033 0.000 0.935 504 N CB 0.598 39.069 38.487 -0.027 0.000 1.147 504 N HN 0.613 nan 8.380 nan 0.000 0.512 505 I N 0.326 120.884 120.570 -0.020 0.000 3.444 505 I HA -0.021 4.149 4.170 0.000 0.000 0.287 505 I C 1.040 177.153 176.117 -0.005 0.000 1.302 505 I CA 0.596 61.889 61.300 -0.011 0.000 1.368 505 I CB 0.131 38.128 38.000 -0.005 0.000 1.048 505 I HN 0.388 nan 8.210 nan 0.000 0.487 506 Q N 1.251 121.047 119.800 -0.007 0.000 2.212 506 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 506 Q C 1.633 177.630 176.000 -0.005 0.000 0.950 506 Q CA 1.211 57.011 55.803 -0.004 0.000 0.863 506 Q CB 0.160 28.896 28.738 -0.004 0.000 0.944 506 Q HN 0.683 nan 8.270 nan 0.000 0.465 507 E N 0.524 120.719 120.200 -0.008 0.000 2.099 507 E HA -0.043 4.307 4.350 0.000 0.000 0.191 507 E C 0.160 176.754 176.600 -0.009 0.000 0.962 507 E CA 0.242 56.637 56.400 -0.009 0.000 0.826 507 E CB 0.377 30.070 29.700 -0.011 0.000 0.788 507 E HN 0.050 nan 8.360 nan 0.000 0.461 508 D N 1.186 121.579 120.400 -0.012 0.000 2.517 508 D HA 0.054 4.694 4.640 0.000 0.000 0.220 508 D C 0.168 176.466 176.300 -0.004 0.000 1.158 508 D CA 0.175 54.169 54.000 -0.011 0.000 0.992 508 D CB 0.437 41.225 40.800 -0.020 0.000 1.058 508 D HN 0.002 nan 8.370 nan 0.000 0.516 509 K N 0.952 121.352 120.400 -0.000 0.000 2.362 509 K HA 0.011 4.331 4.320 0.000 0.000 0.200 509 K C 1.547 178.153 176.600 0.009 0.000 1.046 509 K CA 0.591 56.880 56.287 0.004 0.000 0.952 509 K CB 0.480 32.982 32.500 0.004 0.000 0.753 509 K HN 0.361 nan 8.250 nan 0.000 0.466 510 L N 0.708 121.937 121.223 0.009 0.000 2.509 510 L HA 0.059 4.399 4.340 0.000 0.000 0.222 510 L C 0.331 177.214 176.870 0.021 0.000 1.123 510 L CA -0.099 54.750 54.840 0.014 0.000 0.856 510 L CB 0.228 42.294 42.059 0.012 0.000 0.985 510 L HN -0.130 nan 8.230 nan 0.000 0.456 511 V N 0.545 120.469 119.914 0.017 0.000 2.498 511 V HA 0.145 4.265 4.120 0.000 0.000 0.279 511 V C 0.715 176.828 176.094 0.032 0.000 1.048 511 V CA -0.576 61.737 62.300 0.022 0.000 0.967 511 V CB 1.292 33.119 31.823 0.006 0.000 0.988 511 V HN 0.326 nan 8.190 nan 0.000 0.473 512 S N 3.988 119.719 115.700 0.053 0.000 2.617 512 S HA 0.529 4.999 4.470 0.000 0.000 0.269 512 S C 1.263 175.900 174.600 0.061 0.000 1.292 512 S CA -0.019 58.222 58.200 0.068 0.000 1.010 512 S CB 1.583 64.847 63.200 0.107 0.000 0.944 512 S HN 1.023 nan 8.310 nan 0.000 0.536 513 A N 0.944 123.802 122.820 0.064 0.000 1.902 513 A HA -0.149 4.171 4.320 0.000 0.000 0.217 513 A C 2.176 179.795 177.584 0.059 0.000 1.181 513 A CA 1.719 53.784 52.037 0.047 0.000 0.623 513 A CB -1.552 17.475 19.000 0.045 0.000 0.818 513 A HN 1.068 nan 8.150 nan 0.000 0.443 514 H N -0.029 119.049 119.070 0.013 0.000 2.321 514 H HA -0.152 4.404 4.556 0.000 0.000 0.300 514 H C 1.338 176.689 175.328 0.038 0.000 1.087 514 H CA 1.967 58.024 56.048 0.014 0.000 1.319 514 H CB -0.091 29.678 29.762 0.011 0.000 1.379 514 H HN 0.395 nan 8.280 nan 0.000 0.501 515 D N 0.600 121.022 120.400 0.037 0.000 2.117 515 D HA -0.093 4.547 4.640 0.000 0.000 0.197 515 D C 2.306 178.580 176.300 -0.043 0.000 0.987 515 D CA 1.180 55.177 54.000 -0.006 0.000 0.829 515 D CB -0.561 40.286 40.800 0.078 0.000 0.961 515 D HN 0.482 nan 8.370 nan 0.000 0.460 516 A N 1.070 123.871 122.820 -0.032 0.000 1.883 516 A HA -0.261 4.059 4.320 0.000 0.000 0.217 516 A C 2.115 179.658 177.584 -0.069 0.000 1.186 516 A CA 1.891 53.900 52.037 -0.047 0.000 0.624 516 A CB -0.701 18.277 19.000 -0.036 0.000 0.822 516 A HN 0.212 nan 8.150 nan 0.000 0.444 517 E N -0.518 119.625 120.200 -0.095 0.000 2.058 517 E HA -0.202 4.149 4.350 0.000 0.000 0.194 517 E C 2.124 178.644 176.600 -0.133 0.000 0.997 517 E CA 1.360 57.690 56.400 -0.117 0.000 0.801 517 E CB -0.124 29.499 29.700 -0.129 0.000 0.746 517 E HN 0.514 nan 8.360 nan 0.000 0.450 518 E N 0.501 120.606 120.200 -0.159 0.000 2.077 518 E HA -0.180 4.170 4.350 0.000 0.000 0.193 518 E C 2.154 178.825 176.600 0.119 0.000 0.989 518 E CA 0.685 57.056 56.400 -0.049 0.000 0.800 518 E CB -0.244 29.450 29.700 -0.011 0.000 0.746 518 E HN 0.335 nan 8.360 nan 0.000 0.452 519 I N 0.508 121.146 120.570 0.112 0.000 2.315 519 I HA -0.236 3.934 4.170 0.000 0.000 0.248 519 I C 2.292 178.508 176.117 0.164 0.000 1.117 519 I CA 0.428 61.855 61.300 0.211 0.000 1.404 519 I CB 0.068 38.128 38.000 0.100 0.000 1.071 519 I HN 0.049 nan 8.210 nan 0.000 0.419 520 L N 1.465 122.700 121.223 0.019 0.000 2.081 520 L HA -0.252 4.088 4.340 0.000 0.000 0.212 520 L C 2.678 179.532 176.870 -0.027 0.000 1.080 520 L CA 2.069 56.904 54.840 -0.008 0.000 0.754 520 L CB -0.782 41.242 42.059 -0.058 0.000 0.893 520 L HN 0.279 nan 8.230 nan 0.000 0.433 521 R N -1.472 118.933 120.500 -0.158 0.000 2.115 521 R HA -0.175 4.165 4.340 0.000 0.000 0.230 521 R C 1.664 177.731 176.300 -0.388 0.000 1.111 521 R CA 1.963 57.834 56.100 -0.382 0.000 0.976 521 R CB -0.416 29.477 30.300 -0.679 0.000 0.870 521 R HN 0.424 nan 8.270 nan 0.000 0.445 522 F N -1.322 118.703 119.950 0.124 0.000 2.678 522 F HA 0.217 4.744 4.527 -0.000 0.000 0.291 522 F C 1.535 177.485 175.800 0.249 0.000 1.123 522 F CA -0.329 57.784 58.000 0.188 0.000 1.395 522 F CB -0.223 38.898 39.000 0.201 0.000 1.121 522 F HN -0.143 nan 8.300 nan 0.000 0.592 523 F N 1.338 121.414 119.950 0.210 0.000 2.269 523 F HA -0.168 4.359 4.527 0.000 0.000 0.301 523 F C 1.925 177.765 175.800 0.067 0.000 1.082 523 F CA 0.980 59.041 58.000 0.102 0.000 1.360 523 F CB -0.427 38.605 39.000 0.052 0.000 1.041 523 F HN -0.089 nan 8.300 nan 0.000 0.512 524 N N -0.515 118.315 118.700 0.217 0.000 2.141 524 N HA -0.109 4.631 4.740 0.000 0.000 0.187 524 N C 0.231 175.813 175.510 0.120 0.000 1.068 524 N CA 0.741 53.866 53.050 0.125 0.000 0.906 524 N CB -1.143 37.390 38.487 0.077 0.000 1.069 524 N HN 0.010 nan 8.380 nan 0.000 0.461 525 C N 2.226 121.595 119.300 0.115 0.000 2.610 525 C HA 0.067 4.527 4.460 0.000 0.000 0.382 525 C C 0.493 175.600 174.990 0.194 0.000 1.287 525 C CA -0.188 58.900 59.018 0.116 0.000 1.640 525 C CB -2.063 25.714 27.740 0.062 0.000 2.335 525 C HN 0.317 nan 8.230 nan 0.000 0.577 526 H N 2.683 121.772 119.070 0.033 0.000 2.412 526 H HA 0.104 4.660 4.556 0.001 0.000 0.239 526 H C -0.047 175.292 175.328 0.019 0.000 1.388 526 H CA -0.365 55.701 56.048 0.030 0.000 1.148 526 H CB 0.223 29.980 29.762 -0.008 0.000 1.637 526 H HN 0.697 nan 8.280 nan 0.000 0.542 527 D N 0.256 120.685 120.400 0.049 0.000 2.434 527 D HA -0.053 4.588 4.640 0.000 0.000 0.252 527 D C 0.851 177.150 176.300 -0.002 0.000 1.185 527 D CA 0.430 54.444 54.000 0.024 0.000 0.886 527 D CB 1.295 42.105 40.800 0.018 0.000 1.148 527 D HN 0.169 nan 8.370 nan 0.000 0.483 528 S N 2.991 118.695 115.700 0.008 0.000 2.383 528 S HA -0.169 4.302 4.470 0.000 0.000 0.229 528 S C 1.865 176.456 174.600 -0.014 0.000 1.030 528 S CA 1.260 59.459 58.200 -0.002 0.000 1.002 528 S CB -0.156 63.048 63.200 0.007 0.000 0.829 528 S HN 0.715 nan 8.310 nan 0.000 0.467 529 A N 0.779 123.592 122.820 -0.011 0.000 1.968 529 A HA 0.044 4.365 4.320 0.000 0.000 0.217 529 A C 1.996 179.565 177.584 -0.026 0.000 1.169 529 A CA 0.930 52.957 52.037 -0.016 0.000 0.638 529 A CB -0.470 18.524 19.000 -0.009 0.000 0.812 529 A HN 0.380 nan 8.150 nan 0.000 0.446 530 L N -0.393 120.815 121.223 -0.026 0.000 2.056 530 L HA -0.134 4.206 4.340 0.000 0.000 0.207 530 L C 2.600 179.434 176.870 -0.060 0.000 1.078 530 L CA 1.632 56.452 54.840 -0.033 0.000 0.749 530 L CB -0.871 41.179 42.059 -0.015 0.000 0.901 530 L HN 0.368 nan 8.230 nan 0.000 0.433 531 Q N -0.647 119.110 119.800 -0.073 0.000 2.050 531 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 531 Q C 2.106 178.061 176.000 -0.076 0.000 0.980 531 Q CA 1.888 57.635 55.803 -0.093 0.000 0.840 531 Q CB -0.342 28.341 28.738 -0.092 0.000 0.898 531 Q HN 0.687 nan 8.270 nan 0.000 0.424 532 Q N 0.607 120.373 119.800 -0.057 0.000 2.079 532 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 532 Q C 1.894 177.853 176.000 -0.068 0.000 0.974 532 Q CA 1.481 57.253 55.803 -0.052 0.000 0.840 532 Q CB -0.123 28.594 28.738 -0.035 0.000 0.898 532 Q HN 0.429 nan 8.270 nan 0.000 0.430 533 E N 0.168 120.325 120.200 -0.071 0.000 2.058 533 E HA -0.223 4.127 4.350 0.000 0.000 0.194 533 E C 1.944 178.455 176.600 -0.148 0.000 0.997 533 E CA 1.246 57.591 56.400 -0.092 0.000 0.801 533 E CB -0.228 29.427 29.700 -0.075 0.000 0.746 533 E HN 0.486 nan 8.360 nan 0.000 0.450 534 A N 0.342 123.068 122.820 -0.156 0.000 1.883 534 A HA -0.204 4.117 4.320 0.000 0.000 0.217 534 A C 2.421 179.881 177.584 -0.208 0.000 1.186 534 A CA 2.241 54.146 52.037 -0.221 0.000 0.624 534 A CB -1.100 17.806 19.000 -0.157 0.000 0.822 534 A HN 0.377 nan 8.150 nan 0.000 0.444 535 T N -0.370 114.104 114.554 -0.132 0.000 2.708 535 T HA -0.121 4.229 4.350 0.000 0.000 0.266 535 T C 2.037 176.682 174.700 -0.092 0.000 1.037 535 T CA 1.965 64.009 62.100 -0.094 0.000 1.146 535 T CB -0.545 68.286 68.868 -0.062 0.000 0.865 535 T HN 0.573 nan 8.240 nan 0.000 0.435 536 T N 2.406 116.902 114.554 -0.096 0.000 2.708 536 T HA 0.032 4.382 4.350 0.000 0.000 0.266 536 T C 2.013 176.646 174.700 -0.112 0.000 1.037 536 T CA 0.887 62.938 62.100 -0.081 0.000 1.146 536 T CB -0.520 68.306 68.868 -0.070 0.000 0.865 536 T HN 0.219 nan 8.240 nan 0.000 0.435 537 L N 0.460 121.557 121.223 -0.210 0.000 1.990 537 L HA -0.121 4.219 4.340 0.000 0.000 0.213 537 L C 2.525 179.248 176.870 -0.246 0.000 1.072 537 L CA 1.395 56.035 54.840 -0.332 0.000 0.755 537 L CB -0.601 41.003 42.059 -0.759 0.000 0.889 537 L HN 0.269 nan 8.230 nan 0.000 0.432 538 L N -1.318 119.776 121.223 -0.215 0.000 2.109 538 L HA -0.154 4.186 4.340 0.000 0.000 0.207 538 L C 2.581 179.467 176.870 0.028 0.000 1.086 538 L CA 1.278 56.091 54.840 -0.045 0.000 0.760 538 L CB -0.863 41.174 42.059 -0.037 0.000 0.910 538 L HN 0.269 nan 8.230 nan 0.000 0.437 539 T N -0.781 113.771 114.554 -0.003 0.000 2.788 539 T HA -0.196 4.155 4.350 0.000 0.000 0.268 539 T C 1.926 176.666 174.700 0.068 0.000 1.044 539 T CA 1.252 63.363 62.100 0.018 0.000 1.139 539 T CB -0.100 68.766 68.868 -0.003 0.000 0.867 539 T HN 0.387 nan 8.240 nan 0.000 0.454 540 Q N 0.410 120.251 119.800 0.068 0.000 2.083 540 Q HA -0.045 4.295 4.340 0.000 0.000 0.198 540 Q C 2.426 178.525 176.000 0.164 0.000 0.969 540 Q CA 0.889 56.759 55.803 0.113 0.000 0.838 540 Q CB -0.107 28.669 28.738 0.063 0.000 0.900 540 Q HN 0.578 nan 8.270 nan 0.000 0.436 541 E N 0.778 121.098 120.200 0.201 0.000 2.085 541 E HA -0.225 4.125 4.350 0.000 0.000 0.194 541 E C 1.893 178.629 176.600 0.227 0.000 0.994 541 E CA 1.094 57.690 56.400 0.326 0.000 0.801 541 E CB -0.029 29.956 29.700 0.475 0.000 0.743 541 E HN 0.326 nan 8.360 nan 0.000 0.453 542 A N 0.258 123.171 122.820 0.155 0.000 1.933 542 A HA -0.223 4.097 4.320 0.000 0.000 0.218 542 A C 1.977 179.605 177.584 0.074 0.000 1.175 542 A CA 1.771 53.855 52.037 0.077 0.000 0.628 542 A CB -0.891 18.131 19.000 0.037 0.000 0.814 542 A HN 0.531 nan 8.150 nan 0.000 0.444 543 H N -0.598 118.465 119.070 -0.012 0.000 2.321 543 H HA -0.050 4.507 4.556 0.000 0.000 0.300 543 H C 1.974 177.280 175.328 -0.036 0.000 1.087 543 H CA 1.376 57.406 56.048 -0.029 0.000 1.319 543 H CB -0.074 29.678 29.762 -0.016 0.000 1.379 543 H HN 0.407 nan 8.280 nan 0.000 0.501 544 L N -0.039 121.240 121.223 0.093 0.000 2.046 544 L HA -0.209 4.131 4.340 0.000 0.000 0.208 544 L C 2.367 179.176 176.870 -0.102 0.000 1.077 544 L CA 0.432 55.267 54.840 -0.008 0.000 0.747 544 L CB -0.225 41.901 42.059 0.112 0.000 0.896 544 L HN 0.322 nan 8.230 nan 0.000 0.432 545 L N -0.377 120.767 121.223 -0.132 0.000 2.027 545 L HA -0.217 4.124 4.340 0.000 0.000 0.206 545 L C 2.204 178.894 176.870 -0.299 0.000 1.074 545 L CA 1.714 56.368 54.840 -0.309 0.000 0.745 545 L CB -1.126 40.732 42.059 -0.336 0.000 0.898 545 L HN 0.219 nan 8.230 nan 0.000 0.433 546 D N -0.352 119.972 120.400 -0.127 0.000 2.149 546 D HA -0.155 4.486 4.640 0.000 0.000 0.198 546 D C 2.005 178.297 176.300 -0.014 0.000 0.990 546 D CA 1.384 55.362 54.000 -0.037 0.000 0.839 546 D CB -0.025 40.784 40.800 0.015 0.000 0.948 546 D HN 0.542 nan 8.370 nan 0.000 0.460 547 I N -2.258 118.288 120.570 -0.040 0.000 3.684 547 I HA 0.106 4.276 4.170 0.000 0.000 0.304 547 I C -0.225 175.780 176.117 -0.186 0.000 1.278 547 I CA 0.066 61.337 61.300 -0.048 0.000 1.272 547 I CB -0.206 37.791 38.000 -0.006 0.000 1.029 547 I HN -0.159 nan 8.210 nan 0.000 0.458 548 Q N 0.499 120.057 119.800 -0.404 0.000 2.502 548 Q HA -0.172 4.168 4.340 0.000 0.000 0.273 548 Q C 0.437 175.988 176.000 -0.749 0.000 1.127 548 Q CA 0.499 55.793 55.803 -0.848 0.000 0.952 548 Q CB -1.833 26.620 28.738 -0.474 0.000 1.333 548 Q HN 0.777 nan 8.270 nan 0.000 0.494 549 A N 0.168 122.707 122.820 -0.468 0.000 3.091 549 A HA 0.340 4.661 4.320 0.000 0.000 0.264 549 A C 0.339 177.843 177.584 -0.134 0.000 1.673 549 A CA -0.293 51.608 52.037 -0.228 0.000 1.362 549 A CB -0.346 18.592 19.000 -0.103 0.000 1.137 549 A HN 0.377 nan 8.150 nan 0.000 0.617 550 Y N 0.305 120.606 120.300 0.002 0.000 2.293 550 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 550 Y C 2.391 178.348 175.900 0.095 0.000 1.137 550 Y CA 1.421 59.546 58.100 0.042 0.000 1.202 550 Y CB -0.298 38.173 38.460 0.018 0.000 0.990 550 Y HN 0.533 nan 8.280 nan 0.000 0.537 551 R N -0.277 120.322 120.500 0.165 0.000 2.075 551 R HA -0.097 4.243 4.340 0.000 0.000 0.232 551 R C 2.508 178.825 176.300 0.028 0.000 1.126 551 R CA 1.120 57.263 56.100 0.072 0.000 0.963 551 R CB -0.579 29.743 30.300 0.036 0.000 0.858 551 R HN 0.311 nan 8.270 nan 0.000 0.435 552 A N 0.497 123.349 122.820 0.053 0.000 1.902 552 A HA -0.200 4.120 4.320 0.000 0.000 0.217 552 A C 1.867 179.514 177.584 0.105 0.000 1.181 552 A CA 1.130 53.200 52.037 0.055 0.000 0.623 552 A CB -0.810 18.278 19.000 0.147 0.000 0.818 552 A HN 0.591 nan 8.150 nan 0.000 0.443 553 W N 0.337 121.615 121.300 -0.036 0.000 2.335 553 W HA -0.193 4.467 4.660 0.000 0.000 0.311 553 W C 1.617 178.078 176.519 -0.097 0.000 1.213 553 W CA 1.860 59.177 57.345 -0.046 0.000 1.274 553 W CB -0.497 28.917 29.460 -0.077 0.000 1.148 553 W HN 0.249 nan 8.180 nan 0.000 0.498 554 L N 1.030 122.157 121.223 -0.159 0.000 2.046 554 L HA -0.192 4.148 4.340 0.000 0.000 0.208 554 L C 2.507 179.258 176.870 -0.199 0.000 1.077 554 L CA 2.545 57.151 54.840 -0.391 0.000 0.747 554 L CB -1.453 40.433 42.059 -0.287 0.000 0.896 554 L HN 0.252 nan 8.230 nan 0.000 0.432 555 E N -1.851 118.230 120.200 -0.198 0.000 2.046 555 E HA -0.196 4.154 4.350 0.000 0.000 0.190 555 E C 1.811 178.201 176.600 -0.350 0.000 0.982 555 E CA 0.989 57.210 56.400 -0.299 0.000 0.800 555 E CB 0.036 29.439 29.700 -0.496 0.000 0.756 555 E HN 0.577 nan 8.360 nan 0.000 0.449 556 H N -1.698 117.351 119.070 -0.036 0.000 2.595 556 H HA 0.155 4.711 4.556 0.000 0.000 0.265 556 H C 1.511 176.828 175.328 -0.020 0.000 0.953 556 H CA 0.633 56.672 56.048 -0.016 0.000 1.197 556 H CB 0.463 30.236 29.762 0.018 0.000 1.438 556 H HN 0.282 nan 8.280 nan 0.000 0.531 557 C N 0.276 119.550 119.300 -0.044 0.000 3.364 557 C HA 0.322 4.782 4.460 0.000 0.000 0.340 557 C C 0.902 175.677 174.990 -0.359 0.000 1.336 557 C CA -0.340 58.644 59.018 -0.057 0.000 1.778 557 C CB 0.749 28.491 27.740 0.002 0.000 2.398 557 C HN -0.036 nan 8.230 nan 0.000 0.667 558 V N 1.819 121.450 119.914 -0.472 0.000 2.398 558 V HA 0.680 4.800 4.120 0.000 0.000 0.286 558 V C 0.677 176.648 176.094 -0.206 0.000 1.026 558 V CA -0.073 61.932 62.300 -0.493 0.000 0.868 558 V CB 1.129 32.502 31.823 -0.750 0.000 0.982 558 V HN 0.440 nan 8.190 nan 0.000 0.443 559 G N 2.048 110.722 108.800 -0.210 0.000 2.507 559 G HA2 0.362 4.322 3.960 0.000 0.000 0.271 559 G HA3 0.362 4.322 3.960 0.000 0.000 0.271 559 G C 1.066 175.871 174.900 -0.159 0.000 1.189 559 G CA 0.307 45.304 45.100 -0.172 0.000 0.859 559 G HN 0.934 nan 8.290 nan 0.000 0.542 560 S N -0.301 115.195 115.700 -0.341 0.000 2.474 560 S HA -0.080 4.391 4.470 0.000 0.000 0.235 560 S C 1.284 175.769 174.600 -0.192 0.000 0.997 560 S CA 1.432 59.324 58.200 -0.513 0.000 0.949 560 S CB -0.078 62.802 63.200 -0.533 0.000 0.766 560 S HN 0.595 nan 8.310 nan 0.000 0.517 561 E N 1.166 121.295 120.200 -0.118 0.000 2.444 561 E HA 0.392 4.742 4.350 0.000 0.000 0.191 561 E C 0.198 176.785 176.600 -0.022 0.000 1.041 561 E CA -0.268 56.098 56.400 -0.056 0.000 0.883 561 E CB 0.071 29.735 29.700 -0.059 0.000 1.024 561 E HN 0.331 nan 8.360 nan 0.000 0.470 562 V N 1.486 121.395 119.914 -0.009 0.000 2.928 562 V HA -0.119 4.001 4.120 0.000 0.000 0.307 562 V C -0.061 176.061 176.094 0.047 0.000 1.105 562 V CA 0.666 62.964 62.300 -0.003 0.000 1.223 562 V CB 1.141 32.954 31.823 -0.018 0.000 0.930 562 V HN 0.370 nan 8.190 nan 0.000 0.499 563 Q N 5.151 124.985 119.800 0.057 0.000 2.363 563 Q HA 0.291 4.632 4.340 0.000 0.000 0.265 563 Q C -1.767 174.317 176.000 0.139 0.000 1.032 563 Q CA -0.663 55.199 55.803 0.099 0.000 0.746 563 Q CB 1.229 30.015 28.738 0.081 0.000 1.237 563 Q HN 0.846 nan 8.270 nan 0.000 0.475 564 Y N 3.779 124.108 120.300 0.048 0.000 2.504 564 Y HA 0.292 4.842 4.550 0.001 0.000 0.339 564 Y C -1.009 174.957 175.900 0.110 0.000 0.974 564 Y CA -0.166 57.965 58.100 0.051 0.000 1.232 564 Y CB 1.031 39.505 38.460 0.025 0.000 1.108 564 Y HN 0.573 nan 8.280 nan 0.000 0.509 565 Q N 5.115 124.806 119.800 -0.183 0.000 2.323 565 Q HA 0.682 5.022 4.340 0.000 0.000 0.271 565 Q C -2.166 173.747 176.000 -0.144 0.000 1.048 565 Q CA -0.835 54.964 55.803 -0.007 0.000 0.792 565 Q CB 1.998 30.829 28.738 0.156 0.000 1.280 565 Q HN 0.540 nan 8.270 nan 0.000 0.441 566 V N 5.921 125.826 119.914 -0.015 0.000 2.525 566 V HA 0.466 4.586 4.120 0.000 0.000 0.299 566 V C -0.121 175.981 176.094 0.013 0.000 1.034 566 V CA -0.654 61.621 62.300 -0.042 0.000 0.863 566 V CB 1.423 33.324 31.823 0.130 0.000 0.999 566 V HN 0.762 nan 8.190 nan 0.000 0.423 567 I N 1.398 121.934 120.570 -0.056 0.000 2.707 567 I HA 0.865 5.035 4.170 0.000 0.000 0.309 567 I C -0.120 176.036 176.117 0.065 0.000 1.001 567 I CA -0.299 61.016 61.300 0.024 0.000 1.129 567 I CB 2.266 40.303 38.000 0.061 0.000 1.308 567 I HN 0.523 nan 8.210 nan 0.000 0.466 568 S N 3.647 119.393 115.700 0.077 0.000 2.596 568 S HA 0.437 4.908 4.470 0.000 0.000 0.318 568 S C -0.607 174.042 174.600 0.083 0.000 1.097 568 S CA -0.810 57.448 58.200 0.096 0.000 1.080 568 S CB 0.731 63.982 63.200 0.086 0.000 0.991 568 S HN 0.782 nan 8.310 nan 0.000 0.471 569 R N 3.675 124.227 120.500 0.086 0.000 2.265 569 R HA 0.296 4.636 4.340 0.000 0.000 0.319 569 R C -0.069 176.273 176.300 0.070 0.000 1.006 569 R CA -0.456 55.691 56.100 0.080 0.000 0.880 569 R CB 0.756 31.106 30.300 0.083 0.000 1.077 569 R HN 0.769 nan 8.270 nan 0.000 0.454 570 E N 3.598 123.840 120.200 0.070 0.000 2.452 570 E HA -0.042 4.308 4.350 0.000 0.000 0.261 570 E C -0.682 175.949 176.600 0.052 0.000 0.987 570 E CA -0.426 56.012 56.400 0.063 0.000 0.926 570 E CB 0.581 30.328 29.700 0.078 0.000 0.934 570 E HN 0.327 nan 8.360 nan 0.000 0.452 571 L N 5.838 127.082 121.223 0.034 0.000 2.369 571 L HA 0.202 4.542 4.340 0.000 0.000 0.279 571 L C 0.253 177.128 176.870 0.008 0.000 1.108 571 L CA 0.662 55.515 54.840 0.022 0.000 0.852 571 L CB 0.183 42.249 42.059 0.012 0.000 1.169 571 L HN 0.535 nan 8.230 nan 0.000 0.452 572 R N 2.498 123.007 120.500 0.015 0.000 2.892 572 R HA 0.743 5.083 4.340 0.000 0.000 0.265 572 R C -0.499 175.803 176.300 0.003 0.000 1.025 572 R CA -1.084 55.017 56.100 0.003 0.000 0.982 572 R CB 1.217 31.538 30.300 0.036 0.000 1.185 572 R HN 0.574 nan 8.270 nan 0.000 0.484 573 A N 0.813 123.628 122.820 -0.008 0.000 2.540 573 A HA 0.290 4.610 4.320 0.000 0.000 0.239 573 A C 1.366 178.956 177.584 0.010 0.000 1.061 573 A CA 0.647 52.682 52.037 -0.003 0.000 0.758 573 A CB 0.139 19.134 19.000 -0.008 0.000 0.991 573 A HN 0.889 nan 8.150 nan 0.000 0.502 574 A N 2.061 124.887 122.820 0.010 0.000 1.948 574 A HA -0.103 4.217 4.320 0.000 0.000 0.220 574 A C 2.191 179.785 177.584 0.017 0.000 1.177 574 A CA 2.351 54.397 52.037 0.015 0.000 0.636 574 A CB -0.737 18.270 19.000 0.011 0.000 0.815 574 A HN 1.773 nan 8.150 nan 0.000 0.449 575 S N -0.777 114.932 115.700 0.014 0.000 2.605 575 S HA 0.180 4.650 4.470 0.000 0.000 0.217 575 S C 0.387 175.000 174.600 0.021 0.000 0.958 575 S CA 0.239 58.448 58.200 0.015 0.000 0.919 575 S CB -0.186 63.020 63.200 0.010 0.000 0.780 575 S HN 0.449 nan 8.310 nan 0.000 0.507 576 E N 1.727 121.943 120.200 0.026 0.000 2.417 576 E HA 0.206 4.556 4.350 0.000 0.000 0.261 576 E C 0.585 177.215 176.600 0.049 0.000 1.000 576 E CA 0.291 56.715 56.400 0.040 0.000 0.919 576 E CB 0.476 30.206 29.700 0.051 0.000 0.955 576 E HN 0.385 nan 8.360 nan 0.000 0.455 577 R N 2.806 123.337 120.500 0.052 0.000 2.556 577 R HA 0.284 4.625 4.340 0.000 0.000 0.276 577 R C 1.433 177.766 176.300 0.055 0.000 0.931 577 R CA 0.004 56.133 56.100 0.047 0.000 1.061 577 R CB 0.428 30.748 30.300 0.033 0.000 1.432 577 R HN 0.337 nan 8.270 nan 0.000 0.547 578 R N -0.817 119.728 120.500 0.075 0.000 2.103 578 R HA 0.144 4.484 4.340 0.000 0.000 0.212 578 R C -0.061 176.303 176.300 0.106 0.000 1.107 578 R CA 0.277 56.422 56.100 0.077 0.000 1.025 578 R CB 0.054 30.398 30.300 0.074 0.000 0.929 578 R HN -0.025 nan 8.270 nan 0.000 0.456 579 Y N 2.402 122.707 120.300 0.009 0.000 2.605 579 Y HA -0.024 4.527 4.550 0.000 0.000 0.336 579 Y C 0.270 176.176 175.900 0.011 0.000 1.111 579 Y CA 0.645 58.751 58.100 0.009 0.000 1.422 579 Y CB 0.432 38.898 38.460 0.010 0.000 1.193 579 Y HN -0.160 nan 8.280 nan 0.000 0.526 580 K N 5.296 125.538 120.400 -0.265 0.000 2.592 580 K HA 0.172 4.492 4.320 0.000 0.000 0.203 580 K C -0.891 175.576 176.600 -0.222 0.000 1.070 580 K CA -0.350 55.846 56.287 -0.153 0.000 1.062 580 K CB 0.382 32.833 32.500 -0.081 0.000 0.814 580 K HN 0.423 nan 8.250 nan 0.000 0.502 581 L N 1.426 122.378 121.223 -0.451 0.000 2.474 581 L HA 0.074 4.414 4.340 0.000 0.000 0.259 581 L C 0.202 177.008 176.870 -0.106 0.000 1.232 581 L CA 0.157 54.818 54.840 -0.299 0.000 0.821 581 L CB -0.050 41.743 42.059 -0.443 0.000 1.108 581 L HN 0.209 nan 8.230 nan 0.000 0.495 582 N N 1.058 119.730 118.700 -0.048 0.000 2.142 582 N HA -0.124 4.616 4.740 0.000 0.000 0.282 582 N C 0.559 176.096 175.510 0.045 0.000 1.342 582 N CA 0.356 53.409 53.050 0.005 0.000 0.831 582 N CB 0.228 38.724 38.487 0.015 0.000 1.083 582 N HN 0.536 nan 8.380 nan 0.000 0.492 583 E N 1.131 121.361 120.200 0.051 0.000 2.216 583 E HA 0.034 4.385 4.350 0.000 0.000 0.192 583 E C 0.097 176.743 176.600 0.077 0.000 0.988 583 E CA 0.419 56.864 56.400 0.075 0.000 0.834 583 E CB 0.315 30.055 29.700 0.066 0.000 0.772 583 E HN 0.646 nan 8.360 nan 0.000 0.479 584 A N 0.723 123.585 122.820 0.069 0.000 2.539 584 A HA 0.616 4.936 4.320 0.000 0.000 0.296 584 A C -0.886 176.735 177.584 0.063 0.000 1.073 584 A CA -0.894 51.187 52.037 0.074 0.000 0.700 584 A CB 1.120 20.176 19.000 0.092 0.000 1.296 584 A HN 0.078 nan 8.150 nan 0.000 0.405 585 M N 0.187 119.822 119.600 0.058 0.000 2.724 585 M HA 0.623 5.103 4.480 0.000 0.000 0.310 585 M C -0.903 175.426 176.300 0.049 0.000 1.217 585 M CA -0.692 54.635 55.300 0.045 0.000 0.894 585 M CB 0.920 33.538 32.600 0.031 0.000 1.719 585 M HN 0.333 nan 8.290 nan 0.000 0.479 586 N N 0.659 119.383 118.700 0.041 0.000 2.457 586 N HA 0.323 5.064 4.740 0.000 0.000 0.250 586 N C 0.439 175.954 175.510 0.009 0.000 0.982 586 N CA -0.267 52.813 53.050 0.049 0.000 0.941 586 N CB 1.869 40.394 38.487 0.065 0.000 1.120 586 N HN 0.630 nan 8.380 nan 0.000 0.505 587 V N 2.317 122.232 119.914 0.002 0.000 2.379 587 V HA -0.085 4.035 4.120 0.000 0.000 0.245 587 V C -0.001 175.953 176.094 -0.234 0.000 1.044 587 V CA 1.499 63.739 62.300 -0.100 0.000 1.036 587 V CB -0.375 31.415 31.823 -0.055 0.000 0.664 587 V HN 0.540 nan 8.190 nan 0.000 0.453 588 Y N -0.653 119.664 120.300 0.029 0.000 2.485 588 Y HA 0.601 5.151 4.550 0.000 0.000 0.345 588 Y C 0.154 176.105 175.900 0.086 0.000 0.998 588 Y CA -0.968 57.186 58.100 0.090 0.000 1.059 588 Y CB 1.527 40.105 38.460 0.197 0.000 1.234 588 Y HN 0.012 nan 8.280 nan 0.000 0.461 589 N N 1.728 120.591 118.700 0.272 0.000 2.732 589 N HA 0.087 4.827 4.740 0.000 0.000 0.230 589 N C -1.938 173.688 175.510 0.194 0.000 1.487 589 N CA -0.271 52.899 53.050 0.200 0.000 0.765 589 N CB 0.348 38.913 38.487 0.131 0.000 1.384 589 N HN 0.527 nan 8.380 nan 0.000 0.530 590 E N 0.337 120.694 120.200 0.262 0.000 2.191 590 E HA 0.322 4.672 4.350 0.000 0.000 0.274 590 E C 0.082 176.773 176.600 0.152 0.000 0.948 590 E CA -0.615 55.911 56.400 0.210 0.000 0.802 590 E CB 1.380 31.235 29.700 0.258 0.000 1.137 590 E HN 0.648 nan 8.360 nan 0.000 0.397 591 N N 0.360 119.122 118.700 0.103 0.000 2.476 591 N HA 0.102 4.842 4.740 0.000 0.000 0.287 591 N C 0.557 176.113 175.510 0.077 0.000 1.262 591 N CA -0.634 52.474 53.050 0.095 0.000 0.980 591 N CB 0.287 38.825 38.487 0.085 0.000 1.163 591 N HN 0.379 nan 8.380 nan 0.000 0.592 592 F N -0.099 119.822 119.950 -0.048 0.000 2.095 592 F HA -0.165 4.362 4.527 0.000 0.000 0.298 592 F C 2.211 177.973 175.800 -0.063 0.000 1.104 592 F CA 1.714 59.660 58.000 -0.090 0.000 1.232 592 F CB -0.080 38.856 39.000 -0.108 0.000 0.987 592 F HN 0.354 nan 8.300 nan 0.000 0.475 593 Q N 0.121 120.001 119.800 0.133 0.000 2.124 593 Q HA -0.241 4.100 4.340 0.000 0.000 0.202 593 Q C 2.192 178.180 176.000 -0.020 0.000 0.977 593 Q CA 1.771 57.607 55.803 0.055 0.000 0.850 593 Q CB -0.691 28.092 28.738 0.076 0.000 0.901 593 Q HN 0.595 nan 8.270 nan 0.000 0.429 594 Q N 0.093 119.891 119.800 -0.002 0.000 2.119 594 Q HA -0.038 4.303 4.340 0.000 0.000 0.201 594 Q C 2.245 178.236 176.000 -0.016 0.000 0.972 594 Q CA 0.725 56.532 55.803 0.008 0.000 0.847 594 Q CB -0.024 28.744 28.738 0.049 0.000 0.903 594 Q HN 0.307 nan 8.270 nan 0.000 0.433 595 L N 0.315 121.480 121.223 -0.097 0.000 2.083 595 L HA -0.213 4.128 4.340 0.000 0.000 0.209 595 L C 2.174 178.936 176.870 -0.180 0.000 1.083 595 L CA 1.227 55.969 54.840 -0.163 0.000 0.752 595 L CB -0.254 41.567 42.059 -0.396 0.000 0.899 595 L HN 0.137 nan 8.230 nan 0.000 0.433 596 K N -0.451 119.795 120.400 -0.257 0.000 2.057 596 K HA -0.129 4.191 4.320 0.000 0.000 0.207 596 K C 2.017 178.579 176.600 -0.063 0.000 1.049 596 K CA 1.123 57.299 56.287 -0.185 0.000 0.931 596 K CB -0.196 32.211 32.500 -0.155 0.000 0.714 596 K HN 0.054 nan 8.250 nan 0.000 0.440 597 V N 1.341 121.233 119.914 -0.037 0.000 2.407 597 V HA -0.260 3.860 4.120 0.000 0.000 0.248 597 V C 2.169 178.276 176.094 0.021 0.000 1.055 597 V CA 1.704 64.001 62.300 -0.005 0.000 1.049 597 V CB -0.464 31.352 31.823 -0.011 0.000 0.662 597 V HN 0.271 nan 8.190 nan 0.000 0.455 598 R N -0.620 119.899 120.500 0.031 0.000 2.092 598 R HA -0.090 4.250 4.340 0.000 0.000 0.231 598 R C 2.238 178.585 176.300 0.079 0.000 1.119 598 R CA 1.253 57.395 56.100 0.069 0.000 0.970 598 R CB -0.436 29.955 30.300 0.152 0.000 0.864 598 R HN 0.400 nan 8.270 nan 0.000 0.440 599 V N 1.257 121.204 119.914 0.056 0.000 2.358 599 V HA -0.202 3.919 4.120 0.000 0.000 0.246 599 V C 2.172 178.292 176.094 0.042 0.000 1.047 599 V CA 1.626 63.946 62.300 0.034 0.000 1.035 599 V CB -0.369 31.476 31.823 0.036 0.000 0.658 599 V HN 0.250 nan 8.190 nan 0.000 0.452 600 E N -0.220 119.999 120.200 0.032 0.000 2.058 600 E HA -0.254 4.096 4.350 0.000 0.000 0.194 600 E C 2.185 178.802 176.600 0.028 0.000 0.997 600 E CA 1.658 58.073 56.400 0.026 0.000 0.801 600 E CB -0.681 29.031 29.700 0.019 0.000 0.746 600 E HN 0.740 nan 8.360 nan 0.000 0.450 601 H N 0.764 119.804 119.070 -0.049 0.000 2.352 601 H HA -0.122 4.434 4.556 0.000 0.000 0.299 601 H C 1.794 177.078 175.328 -0.073 0.000 1.097 601 H CA 1.552 57.558 56.048 -0.070 0.000 1.311 601 H CB 0.434 30.153 29.762 -0.073 0.000 1.377 601 H HN 0.073 nan 8.280 nan 0.000 0.504 602 Q N 0.527 120.267 119.800 -0.101 0.000 2.124 602 Q HA -0.060 4.281 4.340 0.000 0.000 0.202 602 Q C 2.625 178.598 176.000 -0.044 0.000 0.977 602 Q CA 0.850 56.590 55.803 -0.105 0.000 0.850 602 Q CB -0.057 28.640 28.738 -0.069 0.000 0.901 602 Q HN 0.564 nan 8.270 nan 0.000 0.429 603 L N 0.418 121.635 121.223 -0.010 0.000 2.567 603 L HA 0.120 4.460 4.340 0.000 0.000 0.225 603 L C 0.889 177.718 176.870 -0.068 0.000 1.119 603 L CA -0.157 54.682 54.840 -0.002 0.000 0.871 603 L CB -0.143 41.936 42.059 0.033 0.000 1.036 603 L HN 0.062 nan 8.230 nan 0.000 0.459 604 D N 2.536 122.861 120.400 -0.124 0.000 2.458 604 D HA 0.013 4.653 4.640 0.000 0.000 0.243 604 D C -1.404 174.769 176.300 -0.212 0.000 1.146 604 D CA -1.310 52.595 54.000 -0.160 0.000 0.877 604 D CB 1.759 42.442 40.800 -0.195 0.000 1.176 604 D HN -0.020 nan 8.370 nan 0.000 0.461 605 P HA -0.091 nan 4.420 nan 0.000 0.226 605 P C 0.517 177.594 177.300 -0.371 0.000 1.153 605 P CA 0.884 63.871 63.100 -0.188 0.000 0.777 605 P CB 0.327 31.967 31.700 -0.100 0.000 0.794 606 Q N -0.696 118.763 119.800 -0.568 0.000 2.246 606 Q HA 0.073 4.414 4.340 0.000 0.000 0.202 606 Q C 0.477 175.603 176.000 -1.457 0.000 0.883 606 Q CA -0.278 54.776 55.803 -1.248 0.000 0.952 606 Q CB -0.195 28.054 28.738 -0.816 0.000 1.078 606 Q HN 0.087 nan 8.270 nan 0.000 0.493 607 N N 0.309 118.524 118.700 -0.807 0.000 2.605 607 N HA -0.040 4.701 4.740 0.000 0.000 0.258 607 N C -0.138 175.126 175.510 -0.410 0.000 1.156 607 N CA 0.027 52.714 53.050 -0.606 0.000 1.008 607 N CB 0.025 38.221 38.487 -0.485 0.000 1.354 607 N HN 0.274 nan 8.380 nan 0.000 0.509 608 W N 2.004 123.277 121.300 -0.045 0.000 2.374 608 W HA 0.035 4.695 4.660 0.000 0.000 0.288 608 W C 2.189 178.691 176.519 -0.027 0.000 1.218 608 W CA 0.273 57.601 57.345 -0.027 0.000 1.245 608 W CB -0.099 29.351 29.460 -0.016 0.000 1.126 608 W HN 0.528 nan 8.180 nan 0.000 0.545 609 G N 0.259 109.144 108.800 0.141 0.000 2.598 609 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 609 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 609 G C 1.162 176.084 174.900 0.037 0.000 1.131 609 G CA 0.553 45.698 45.100 0.076 0.000 0.785 609 G HN 0.114 nan 8.290 nan 0.000 0.539 610 N N 0.103 118.812 118.700 0.016 0.000 2.314 610 N HA 0.115 4.855 4.740 0.000 0.000 0.200 610 N C -0.158 175.372 175.510 0.034 0.000 1.135 610 N CA 0.085 53.147 53.050 0.019 0.000 0.835 610 N CB 0.756 39.241 38.487 -0.003 0.000 0.989 610 N HN 0.120 nan 8.380 nan 0.000 0.478 611 S N 1.577 117.312 115.700 0.058 0.000 2.519 611 S HA 0.451 4.922 4.470 0.000 0.000 0.309 611 S C -2.538 172.092 174.600 0.050 0.000 1.100 611 S CA -1.422 56.816 58.200 0.063 0.000 1.059 611 S CB 0.991 64.252 63.200 0.101 0.000 1.008 611 S HN -0.014 nan 8.310 nan 0.000 0.478 612 P HA 0.069 nan 4.420 nan 0.000 0.267 612 P C -0.501 176.809 177.300 0.017 0.000 1.200 612 P CA -0.288 62.824 63.100 0.022 0.000 0.772 612 P CB 0.327 32.033 31.700 0.011 0.000 0.855 613 K N 1.722 122.135 120.400 0.022 0.000 2.550 613 K HA -0.022 4.298 4.320 0.000 0.000 0.280 613 K C -0.090 176.519 176.600 0.014 0.000 0.987 613 K CA -0.295 56.010 56.287 0.030 0.000 1.048 613 K CB 0.012 32.532 32.500 0.033 0.000 0.879 613 K HN 0.214 nan 8.250 nan 0.000 0.491 614 L N 3.865 125.101 121.223 0.022 0.000 2.464 614 L HA 0.222 4.562 4.340 0.000 0.000 0.264 614 L C 0.416 177.247 176.870 -0.065 0.000 1.199 614 L CA 0.461 55.256 54.840 -0.074 0.000 0.818 614 L CB 0.715 42.709 42.059 -0.110 0.000 1.102 614 L HN 0.595 nan 8.230 nan 0.000 0.473 615 R N 2.077 122.457 120.500 -0.200 0.000 2.480 615 R HA 0.498 4.839 4.340 0.000 0.000 0.306 615 R C -1.475 174.707 176.300 -0.197 0.000 0.958 615 R CA -0.414 55.637 56.100 -0.081 0.000 0.861 615 R CB 1.122 31.419 30.300 -0.007 0.000 1.171 615 R HN 0.287 nan 8.270 nan 0.000 0.445 616 F N 0.356 120.345 119.950 0.065 0.000 2.529 616 F HA 0.439 4.966 4.527 0.000 0.000 0.320 616 F C 0.163 175.993 175.800 0.049 0.000 1.118 616 F CA -0.423 57.621 58.000 0.074 0.000 0.915 616 F CB 2.517 41.534 39.000 0.028 0.000 1.161 616 F HN 0.205 nan 8.300 nan 0.000 0.445 617 T N 3.246 117.952 114.554 0.253 0.000 2.879 617 T HA 0.554 4.905 4.350 0.000 0.000 0.290 617 T C -0.501 174.123 174.700 -0.127 0.000 0.993 617 T CA -0.869 61.227 62.100 -0.008 0.000 0.975 617 T CB 1.496 70.338 68.868 -0.043 0.000 0.981 617 T HN 0.432 nan 8.240 nan 0.000 0.439 618 R N 1.567 121.866 120.500 -0.335 0.000 2.562 618 R HA 0.631 4.971 4.340 0.000 0.000 0.298 618 R C -1.315 174.677 176.300 -0.513 0.000 0.961 618 R CA -0.717 55.245 56.100 -0.230 0.000 0.881 618 R CB 1.307 31.570 30.300 -0.061 0.000 1.159 618 R HN 0.494 nan 8.270 nan 0.000 0.450 619 F N 3.953 123.933 119.950 0.049 0.000 2.434 619 F HA 0.409 4.936 4.527 0.000 0.000 0.355 619 F C -0.151 175.675 175.800 0.044 0.000 1.115 619 F CA -0.843 57.177 58.000 0.033 0.000 1.010 619 F CB 1.028 40.043 39.000 0.024 0.000 1.234 619 F HN 0.115 nan 8.300 nan 0.000 0.439 620 I N 3.293 123.947 120.570 0.141 0.000 2.321 620 I HA 0.423 4.593 4.170 0.000 0.000 0.291 620 I C 0.377 176.552 176.117 0.096 0.000 0.998 620 I CA -0.197 61.169 61.300 0.110 0.000 1.227 620 I CB 1.169 39.210 38.000 0.070 0.000 1.368 620 I HN 0.647 nan 8.210 nan 0.000 0.466 621 T N 1.632 116.240 114.554 0.091 0.000 2.716 621 T HA 0.446 4.796 4.350 0.000 0.000 0.286 621 T C 0.153 174.878 174.700 0.042 0.000 1.052 621 T CA -0.692 61.448 62.100 0.067 0.000 1.024 621 T CB 1.321 70.236 68.868 0.077 0.000 1.349 621 T HN 0.437 nan 8.240 nan 0.000 0.525 622 N N -0.661 118.057 118.700 0.029 0.000 2.721 622 N HA -0.117 4.623 4.740 0.000 0.000 0.249 622 N C -0.268 175.227 175.510 -0.025 0.000 1.072 622 N CA 0.722 53.778 53.050 0.010 0.000 0.710 622 N CB -1.824 36.675 38.487 0.019 0.000 0.993 622 N HN 0.662 nan 8.380 nan 0.000 0.547 623 V N 0.377 120.271 119.914 -0.033 0.000 2.529 623 V HA 0.003 4.123 4.120 0.000 0.000 0.292 623 V C 0.805 176.818 176.094 -0.136 0.000 1.028 623 V CA 0.530 62.785 62.300 -0.074 0.000 1.074 623 V CB 0.922 32.708 31.823 -0.062 0.000 0.958 623 V HN 0.223 nan 8.190 nan 0.000 0.481 624 Q N 2.847 122.503 119.800 -0.239 0.000 2.375 624 Q HA 0.801 5.142 4.340 0.000 0.000 0.271 624 Q C -0.654 175.215 176.000 -0.219 0.000 1.074 624 Q CA -0.645 54.940 55.803 -0.364 0.000 0.808 624 Q CB 2.605 30.937 28.738 -0.677 0.000 1.327 624 Q HN 0.874 nan 8.270 nan 0.000 0.441 625 A N 1.119 123.920 122.820 -0.032 0.000 2.449 625 A HA 0.942 5.262 4.320 0.000 0.000 0.302 625 A C -1.577 176.185 177.584 0.297 0.000 1.048 625 A CA -0.426 51.729 52.037 0.198 0.000 0.708 625 A CB 1.762 20.778 19.000 0.026 0.000 1.274 625 A HN 0.687 nan 8.150 nan 0.000 0.410 626 A N 2.541 125.548 122.820 0.312 0.000 2.513 626 A HA 0.641 4.961 4.320 0.000 0.000 0.296 626 A C -0.670 176.996 177.584 0.137 0.000 1.052 626 A CA -0.560 51.547 52.037 0.117 0.000 0.714 626 A CB 0.904 19.845 19.000 -0.098 0.000 1.279 626 A HN 0.760 nan 8.150 nan 0.000 0.397 627 M N 1.692 121.349 119.600 0.096 0.000 2.245 627 M HA 0.125 4.606 4.480 0.000 0.000 0.344 627 M C 0.171 176.560 176.300 0.148 0.000 1.170 627 M CA -0.008 55.360 55.300 0.113 0.000 1.135 627 M CB 0.019 32.656 32.600 0.063 0.000 1.574 627 M HN 0.898 nan 8.290 nan 0.000 0.452 628 D N 1.019 121.544 120.400 0.208 0.000 2.414 628 D HA 0.115 4.755 4.640 0.000 0.000 0.242 628 D C 1.013 177.366 176.300 0.088 0.000 1.129 628 D CA -0.149 53.983 54.000 0.220 0.000 0.885 628 D CB 1.123 42.047 40.800 0.207 0.000 1.198 628 D HN 0.354 nan 8.370 nan 0.000 0.437 629 V N 3.364 123.307 119.914 0.049 0.000 2.358 629 V HA -0.184 3.937 4.120 0.000 0.000 0.246 629 V C 1.746 177.855 176.094 0.025 0.000 1.047 629 V CA 1.527 63.839 62.300 0.020 0.000 1.035 629 V CB -0.572 31.250 31.823 -0.002 0.000 0.658 629 V HN 0.582 nan 8.190 nan 0.000 0.452 630 N N -0.432 118.288 118.700 0.033 0.000 2.278 630 N HA -0.014 4.726 4.740 0.000 0.000 0.181 630 N C 0.816 176.341 175.510 0.025 0.000 1.023 630 N CA 0.728 53.792 53.050 0.025 0.000 0.862 630 N CB -0.125 38.376 38.487 0.023 0.000 1.003 630 N HN 0.400 nan 8.380 nan 0.000 0.431 631 D N 1.317 121.737 120.400 0.033 0.000 2.428 631 D HA 0.063 4.703 4.640 0.000 0.000 0.221 631 D C 0.677 176.992 176.300 0.026 0.000 1.123 631 D CA -0.279 53.735 54.000 0.022 0.000 0.869 631 D CB 0.852 41.661 40.800 0.014 0.000 1.032 631 D HN 0.185 nan 8.370 nan 0.000 0.506 632 K N 2.408 122.820 120.400 0.021 0.000 2.504 632 K HA 0.018 4.338 4.320 0.000 0.000 0.195 632 K C 0.721 177.334 176.600 0.021 0.000 1.036 632 K CA 0.876 57.177 56.287 0.023 0.000 0.984 632 K CB 0.372 32.883 32.500 0.018 0.000 0.788 632 K HN 0.116 nan 8.250 nan 0.000 0.488 633 E N 0.421 120.631 120.200 0.017 0.000 2.479 633 E HA 0.060 4.410 4.350 0.000 0.000 0.193 633 E C -0.480 176.133 176.600 0.022 0.000 1.049 633 E CA 0.003 56.413 56.400 0.018 0.000 0.870 633 E CB 0.314 30.021 29.700 0.011 0.000 0.944 633 E HN 0.226 nan 8.360 nan 0.000 0.492 634 L N 1.840 123.071 121.223 0.013 0.000 2.265 634 L HA 0.285 4.625 4.340 0.000 0.000 0.289 634 L C -0.881 175.981 176.870 -0.013 0.000 1.033 634 L CA -0.687 54.145 54.840 -0.013 0.000 0.814 634 L CB 0.933 42.959 42.059 -0.055 0.000 1.203 634 L HN -0.125 nan 8.230 nan 0.000 0.423 635 L N 5.303 126.540 121.223 0.024 0.000 2.272 635 L HA 0.421 4.761 4.340 0.000 0.000 0.289 635 L C -0.483 176.427 176.870 0.068 0.000 1.032 635 L CA -0.038 54.846 54.840 0.074 0.000 0.810 635 L CB 0.683 42.804 42.059 0.104 0.000 1.205 635 L HN 0.507 nan 8.230 nan 0.000 0.422 636 H N 6.843 126.019 119.070 0.177 0.000 2.742 636 H HA 0.363 4.920 4.556 0.001 0.000 0.302 636 H C -0.639 174.924 175.328 0.392 0.000 1.069 636 H CA 0.026 56.230 56.048 0.260 0.000 1.446 636 H CB 0.833 30.686 29.762 0.153 0.000 1.462 636 H HN 0.521 nan 8.280 nan 0.000 0.499 637 I N 3.402 124.255 120.570 0.473 0.000 2.465 637 I HA 0.322 4.492 4.170 0.000 0.000 0.291 637 I C 0.191 176.465 176.117 0.263 0.000 1.014 637 I CA -0.622 60.864 61.300 0.311 0.000 1.093 637 I CB 2.276 40.349 38.000 0.123 0.000 1.267 637 I HN 0.339 nan 8.210 nan 0.000 0.431 638 R N 4.510 125.014 120.500 0.006 0.000 2.562 638 R HA 0.781 5.122 4.340 0.000 0.000 0.298 638 R C -1.073 175.185 176.300 -0.070 0.000 0.961 638 R CA -0.228 55.835 56.100 -0.061 0.000 0.881 638 R CB 1.798 31.900 30.300 -0.329 0.000 1.159 638 R HN 0.875 nan 8.270 nan 0.000 0.450 639 S N 2.476 118.191 115.700 0.026 0.000 2.565 639 S HA 0.488 4.958 4.470 0.000 0.000 0.269 639 S C -1.565 173.079 174.600 0.074 0.000 1.153 639 S CA -1.208 57.013 58.200 0.035 0.000 0.835 639 S CB 1.619 64.853 63.200 0.056 0.000 1.122 639 S HN 0.622 nan 8.310 nan 0.000 0.462 640 N N 0.004 118.750 118.700 0.076 0.000 2.370 640 N HA 0.747 5.488 4.740 0.000 0.000 0.303 640 N C -1.434 174.151 175.510 0.125 0.000 1.103 640 N CA -0.590 52.520 53.050 0.101 0.000 0.848 640 N CB 1.900 40.444 38.487 0.095 0.000 1.235 640 N HN 0.717 nan 8.380 nan 0.000 0.496 641 V N 1.740 121.743 119.914 0.148 0.000 2.841 641 V HA 0.593 4.714 4.120 0.000 0.000 0.310 641 V C -1.263 174.935 176.094 0.174 0.000 1.090 641 V CA -0.699 61.701 62.300 0.167 0.000 0.930 641 V CB 1.630 33.549 31.823 0.160 0.000 1.014 641 V HN 0.551 nan 8.190 nan 0.000 0.425 642 I N 6.965 127.649 120.570 0.190 0.000 2.389 642 I HA 0.479 4.649 4.170 0.000 0.000 0.288 642 I C -0.740 175.536 176.117 0.266 0.000 0.999 642 I CA -0.504 60.851 61.300 0.092 0.000 1.129 642 I CB 1.776 39.779 38.000 0.004 0.000 1.288 642 I HN 0.495 nan 8.210 nan 0.000 0.444 643 L N 6.862 128.217 121.223 0.220 0.000 2.319 643 L HA 0.467 4.807 4.340 0.000 0.000 0.281 643 L C -0.759 176.359 176.870 0.413 0.000 1.005 643 L CA -0.487 54.550 54.840 0.329 0.000 0.828 643 L CB 1.057 43.271 42.059 0.257 0.000 1.227 643 L HN 0.612 nan 8.230 nan 0.000 0.415 644 H N 6.217 125.471 119.070 0.307 0.000 2.488 644 H HA 0.374 4.930 4.556 0.000 0.000 0.322 644 H C -1.383 174.039 175.328 0.157 0.000 1.078 644 H CA -0.636 55.550 56.048 0.230 0.000 1.260 644 H CB 1.336 31.244 29.762 0.243 0.000 1.425 644 H HN 0.683 nan 8.280 nan 0.000 0.471 645 R N 3.965 124.359 120.500 -0.177 0.000 2.409 645 R HA 0.610 4.950 4.340 0.000 0.000 0.313 645 R C -1.709 174.320 176.300 -0.451 0.000 0.953 645 R CA -0.698 55.195 56.100 -0.344 0.000 0.849 645 R CB 0.883 31.075 30.300 -0.181 0.000 1.171 645 R HN 0.654 nan 8.270 nan 0.000 0.458 646 A N 4.936 127.516 122.820 -0.400 0.000 2.365 646 A HA 0.773 5.093 4.320 0.000 0.000 0.318 646 A C -1.046 176.420 177.584 -0.198 0.000 1.091 646 A CA -0.888 50.993 52.037 -0.260 0.000 0.763 646 A CB 1.172 20.109 19.000 -0.104 0.000 1.248 646 A HN 0.945 nan 8.150 nan 0.000 0.442 647 R N 1.170 121.583 120.500 -0.143 0.000 2.664 647 R HA 0.654 4.994 4.340 0.000 0.000 0.266 647 R C -0.677 175.576 176.300 -0.079 0.000 1.046 647 R CA -0.947 55.086 56.100 -0.112 0.000 0.885 647 R CB 0.775 30.997 30.300 -0.130 0.000 1.254 647 R HN 0.681 nan 8.270 nan 0.000 0.465 648 R N 0.677 121.145 120.500 -0.054 0.000 3.422 648 R HA -0.262 4.079 4.340 0.000 0.000 0.267 648 R C 0.784 177.065 176.300 -0.032 0.000 1.074 648 R CA 1.104 57.180 56.100 -0.040 0.000 0.718 648 R CB -1.917 28.353 30.300 -0.051 0.000 1.157 648 R HN 1.278 nan 8.270 nan 0.000 0.440 649 G N 0.599 109.385 108.800 -0.024 0.000 4.526 649 G HA2 -0.468 3.492 3.960 0.000 0.000 0.217 649 G HA3 -0.468 3.492 3.960 0.000 0.000 0.217 649 G C 0.306 175.200 174.900 -0.011 0.000 1.428 649 G CA 0.592 45.685 45.100 -0.013 0.000 0.928 649 G HN 0.634 nan 8.290 nan 0.000 0.639 650 N N 0.786 119.476 118.700 -0.016 0.000 2.305 650 N HA 0.230 4.970 4.740 0.000 0.000 0.248 650 N C 0.171 175.672 175.510 -0.015 0.000 1.290 650 N CA 0.662 53.708 53.050 -0.008 0.000 0.873 650 N CB 0.257 38.744 38.487 0.001 0.000 1.261 650 N HN 0.776 nan 8.380 nan 0.000 0.504 651 Q N 1.115 120.890 119.800 -0.043 0.000 2.296 651 Q HA 0.469 4.809 4.340 0.000 0.000 0.257 651 Q C -1.377 174.574 176.000 -0.081 0.000 0.942 651 Q CA -0.430 55.337 55.803 -0.060 0.000 0.939 651 Q CB 0.952 29.609 28.738 -0.136 0.000 1.198 651 Q HN 0.063 nan 8.270 nan 0.000 0.429 652 V N 4.683 124.561 119.914 -0.060 0.000 2.524 652 V HA 0.359 4.480 4.120 0.000 0.000 0.297 652 V C -1.134 174.895 176.094 -0.108 0.000 1.035 652 V CA -0.878 61.346 62.300 -0.127 0.000 0.867 652 V CB 1.940 33.722 31.823 -0.068 0.000 1.004 652 V HN 0.802 nan 8.190 nan 0.000 0.426 653 D N 3.738 124.038 120.400 -0.168 0.000 2.549 653 D HA 0.516 5.156 4.640 0.000 0.000 0.251 653 D C -0.772 175.392 176.300 -0.226 0.000 1.153 653 D CA -0.187 53.697 54.000 -0.192 0.000 0.861 653 D CB 2.759 43.473 40.800 -0.144 0.000 1.207 653 D HN 0.278 nan 8.370 nan 0.000 0.543 654 V N 2.825 122.596 119.914 -0.239 0.000 2.417 654 V HA 0.482 4.602 4.120 0.000 0.000 0.291 654 V C -0.502 175.438 176.094 -0.256 0.000 1.024 654 V CA -0.699 61.516 62.300 -0.142 0.000 0.861 654 V CB 0.812 32.601 31.823 -0.056 0.000 0.985 654 V HN 0.294 nan 8.190 nan 0.000 0.436 655 F N 3.751 123.665 119.950 -0.059 0.000 2.508 655 F HA 0.726 5.253 4.527 0.000 0.000 0.325 655 F C -0.528 175.247 175.800 -0.041 0.000 1.090 655 F CA -0.922 57.170 58.000 0.155 0.000 0.945 655 F CB 1.642 40.784 39.000 0.238 0.000 1.156 655 F HN 0.332 nan 8.300 nan 0.000 0.463 656 Y N 1.223 121.752 120.300 0.382 0.000 2.406 656 Y HA 0.766 5.316 4.550 0.000 0.000 0.340 656 Y C -0.128 175.791 175.900 0.032 0.000 0.975 656 Y CA -1.055 57.140 58.100 0.159 0.000 1.056 656 Y CB 2.048 40.535 38.460 0.044 0.000 1.210 656 Y HN 0.812 nan 8.280 nan 0.000 0.448 657 A N 1.426 124.362 122.820 0.194 0.000 2.597 657 A HA 0.863 5.183 4.320 0.000 0.000 0.292 657 A C -1.776 175.866 177.584 0.097 0.000 1.057 657 A CA -0.521 51.564 52.037 0.079 0.000 0.674 657 A CB 0.567 19.654 19.000 0.146 0.000 1.278 657 A HN 0.961 nan 8.150 nan 0.000 0.416 658 A N 0.960 123.819 122.820 0.066 0.000 2.290 658 A HA 0.727 5.047 4.320 0.000 0.000 0.310 658 A C 0.024 177.667 177.584 0.098 0.000 1.202 658 A CA -0.467 51.623 52.037 0.087 0.000 0.837 658 A CB 0.333 19.387 19.000 0.089 0.000 1.139 658 A HN 0.701 nan 8.150 nan 0.000 0.509 659 R N 2.151 122.723 120.500 0.120 0.000 2.338 659 R HA 0.393 4.733 4.340 0.000 0.000 0.317 659 R C -1.027 175.393 176.300 0.200 0.000 0.968 659 R CA -0.322 55.862 56.100 0.141 0.000 0.849 659 R CB 1.832 32.223 30.300 0.152 0.000 1.128 659 R HN 0.752 nan 8.270 nan 0.000 0.448 660 E N 2.579 122.938 120.200 0.266 0.000 2.063 660 E HA 0.158 4.508 4.350 0.000 0.000 0.265 660 E C -0.998 175.797 176.600 0.326 0.000 0.919 660 E CA -0.488 56.117 56.400 0.342 0.000 0.756 660 E CB 1.191 31.165 29.700 0.456 0.000 1.120 660 E HN 0.345 nan 8.360 nan 0.000 0.414 661 D N 2.246 122.849 120.400 0.338 0.000 2.299 661 D HA 0.352 4.992 4.640 0.000 0.000 0.243 661 D C -0.469 176.012 176.300 0.301 0.000 0.982 661 D CA -0.573 53.613 54.000 0.311 0.000 0.924 661 D CB 1.477 42.569 40.800 0.487 0.000 1.238 661 D HN 0.101 nan 8.370 nan 0.000 0.484 662 K N 0.766 121.250 120.400 0.140 0.000 2.463 662 K HA 0.429 4.749 4.320 0.000 0.000 0.255 662 K C -1.148 175.456 176.600 0.007 0.000 0.942 662 K CA -0.729 55.585 56.287 0.044 0.000 0.814 662 K CB 1.780 34.222 32.500 -0.096 0.000 1.122 662 K HN 0.271 nan 8.250 nan 0.000 0.425 663 W N 2.598 123.876 121.300 -0.035 0.000 2.587 663 W HA 0.433 5.093 4.660 0.000 0.000 0.324 663 W C -0.167 176.330 176.519 -0.036 0.000 1.040 663 W CA -0.547 56.788 57.345 -0.017 0.000 1.222 663 W CB 1.566 31.032 29.460 0.010 0.000 1.381 663 W HN 0.329 nan 8.180 nan 0.000 0.483 664 K N 2.959 123.444 120.400 0.142 0.000 2.378 664 K HA 0.483 4.803 4.320 0.000 0.000 0.252 664 K C 0.060 176.704 176.600 0.073 0.000 0.931 664 K CA -0.851 55.479 56.287 0.072 0.000 0.794 664 K CB 1.188 33.691 32.500 0.004 0.000 1.181 664 K HN 0.382 nan 8.250 nan 0.000 0.425 665 R N 2.084 122.618 120.500 0.057 0.000 2.484 665 R HA 0.074 4.414 4.340 0.000 0.000 0.293 665 R C 0.319 176.629 176.300 0.016 0.000 1.023 665 R CA 0.366 56.491 56.100 0.042 0.000 1.037 665 R CB 0.993 31.311 30.300 0.030 0.000 0.951 665 R HN 0.876 nan 8.270 nan 0.000 0.418 666 G N 1.777 110.583 108.800 0.010 0.000 3.019 666 G HA2 0.115 4.075 3.960 0.000 0.000 0.152 666 G HA3 0.115 4.075 3.960 0.000 0.000 0.152 666 G C -0.587 174.306 174.900 -0.012 0.000 1.320 666 G CA -0.202 44.889 45.100 -0.015 0.000 1.013 666 G HN 0.362 nan 8.290 nan 0.000 0.593 667 E N -0.077 120.110 120.200 -0.022 0.000 2.301 667 E HA 0.483 4.834 4.350 0.000 0.000 0.275 667 E C 0.804 177.401 176.600 -0.004 0.000 1.030 667 E CA 0.600 56.991 56.400 -0.015 0.000 0.852 667 E CB 1.068 30.754 29.700 -0.023 0.000 1.060 667 E HN 1.029 nan 8.360 nan 0.000 0.401 668 G N 2.191 110.991 108.800 -0.000 0.000 2.218 668 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 668 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 668 G C 0.843 175.748 174.900 0.008 0.000 0.994 668 G CA 0.201 45.304 45.100 0.006 0.000 0.637 668 G HN 1.248 nan 8.290 nan 0.000 0.505 669 G N -1.605 107.201 108.800 0.009 0.000 2.143 669 G HA2 -0.004 3.956 3.960 0.000 0.000 0.249 669 G HA3 -0.004 3.956 3.960 0.000 0.000 0.249 669 G C 0.394 175.308 174.900 0.024 0.000 0.981 669 G CA 0.642 45.750 45.100 0.013 0.000 0.665 669 G HN 1.647 nan 8.290 nan 0.000 0.528 670 V N 1.068 121.001 119.914 0.032 0.000 2.427 670 V HA 0.429 4.549 4.120 0.000 0.000 0.268 670 V C 1.143 177.286 176.094 0.082 0.000 1.046 670 V CA -0.540 61.792 62.300 0.055 0.000 0.970 670 V CB 1.160 33.022 31.823 0.064 0.000 1.001 670 V HN 0.437 nan 8.190 nan 0.000 0.476 671 R N 5.120 125.688 120.500 0.112 0.000 2.421 671 R HA 0.269 4.609 4.340 0.000 0.000 0.305 671 R C -0.237 176.271 176.300 0.347 0.000 1.039 671 R CA 0.623 56.840 56.100 0.196 0.000 1.003 671 R CB 0.046 30.439 30.300 0.155 0.000 0.959 671 R HN 0.679 nan 8.270 nan 0.000 0.427 672 K N 3.443 124.003 120.400 0.267 0.000 2.385 672 K HA 0.317 4.637 4.320 0.000 0.000 0.248 672 K C -1.141 175.307 176.600 -0.253 0.000 0.955 672 K CA -1.292 55.047 56.287 0.086 0.000 0.816 672 K CB 1.862 34.331 32.500 -0.053 0.000 1.250 672 K HN 0.277 nan 8.250 nan 0.000 0.434 673 L N 2.529 123.229 121.223 -0.871 0.000 2.462 673 L HA 0.021 4.362 4.340 0.000 0.000 0.272 673 L C 0.198 176.758 176.870 -0.517 0.000 1.166 673 L CA 0.697 54.840 54.840 -1.162 0.000 0.880 673 L CB 0.879 42.202 42.059 -1.227 0.000 1.142 673 L HN 0.576 nan 8.230 nan 0.000 0.473 674 V N 4.033 123.716 119.914 -0.386 0.000 3.562 674 V HA 0.277 4.397 4.120 0.000 0.000 0.270 674 V C 0.113 176.138 176.094 -0.115 0.000 1.418 674 V CA 0.183 62.371 62.300 -0.187 0.000 1.033 674 V CB 0.390 32.134 31.823 -0.131 0.000 0.820 674 V HN 0.896 nan 8.190 nan 0.000 0.441 675 Q N 0.621 120.344 119.800 -0.128 0.000 2.313 675 Q HA 0.448 4.788 4.340 0.000 0.000 0.260 675 Q C -1.043 174.955 176.000 -0.003 0.000 0.972 675 Q CA -0.514 55.274 55.803 -0.025 0.000 0.886 675 Q CB 2.296 31.048 28.738 0.024 0.000 1.373 675 Q HN 0.343 nan 8.270 nan 0.000 0.416 676 R N 3.593 124.105 120.500 0.021 0.000 2.561 676 R HA 0.562 4.903 4.340 0.000 0.000 0.297 676 R C -2.019 174.305 176.300 0.040 0.000 0.969 676 R CA -0.377 55.732 56.100 0.016 0.000 0.879 676 R CB 1.177 31.439 30.300 -0.063 0.000 1.178 676 R HN 0.524 nan 8.270 nan 0.000 0.445 677 F N 5.226 125.165 119.950 -0.018 0.000 2.507 677 F HA 0.523 5.050 4.527 0.000 0.000 0.328 677 F C -1.599 174.219 175.800 0.030 0.000 1.136 677 F CA -0.625 57.376 58.000 0.001 0.000 0.930 677 F CB 1.626 40.662 39.000 0.060 0.000 1.166 677 F HN 0.174 nan 8.300 nan 0.000 0.436 678 V N 5.149 124.616 119.914 -0.744 0.000 2.588 678 V HA 0.293 4.413 4.120 0.000 0.000 0.304 678 V C -1.072 174.582 176.094 -0.734 0.000 1.042 678 V CA -0.783 61.200 62.300 -0.528 0.000 0.877 678 V CB 1.798 33.523 31.823 -0.162 0.000 0.996 678 V HN 0.653 nan 8.190 nan 0.000 0.425 679 D N 3.277 123.406 120.400 -0.451 0.000 2.485 679 D HA 0.137 4.777 4.640 0.000 0.000 0.221 679 D C -0.561 175.721 176.300 -0.030 0.000 1.112 679 D CA -0.449 53.429 54.000 -0.204 0.000 0.911 679 D CB 0.344 41.132 40.800 -0.020 0.000 1.019 679 D HN 0.469 nan 8.370 nan 0.000 0.516 680 Y N 4.651 124.920 120.300 -0.052 0.000 2.650 680 Y HA 0.080 4.631 4.550 0.001 0.000 0.331 680 Y C -1.127 174.804 175.900 0.051 0.000 1.165 680 Y CA -1.084 57.033 58.100 0.029 0.000 1.473 680 Y CB 1.005 39.502 38.460 0.063 0.000 1.224 680 Y HN 0.358 nan 8.280 nan 0.000 0.533 681 P HA -0.109 nan 4.420 nan 0.000 0.222 681 P C -0.705 176.526 177.300 -0.116 0.000 1.153 681 P CA 1.090 64.047 63.100 -0.238 0.000 0.798 681 P CB 0.338 31.887 31.700 -0.251 0.000 0.796 682 E N 0.131 120.294 120.200 -0.062 0.000 2.167 682 E HA 0.148 4.498 4.350 0.000 0.000 0.284 682 E C 0.971 177.679 176.600 0.180 0.000 1.016 682 E CA -0.456 56.003 56.400 0.098 0.000 0.817 682 E CB 1.274 31.086 29.700 0.185 0.000 1.080 682 E HN -0.176 nan 8.360 nan 0.000 0.397 683 R N 3.557 124.120 120.500 0.105 0.000 2.073 683 R HA -0.024 4.316 4.340 0.000 0.000 0.234 683 R C 0.351 176.706 176.300 0.091 0.000 1.134 683 R CA 1.423 57.581 56.100 0.097 0.000 0.952 683 R CB 0.005 30.339 30.300 0.057 0.000 0.850 683 R HN 0.525 nan 8.270 nan 0.000 0.433 684 I N 2.166 122.778 120.570 0.070 0.000 2.312 684 I HA 0.190 4.361 4.170 0.000 0.000 0.290 684 I C -0.354 175.795 176.117 0.053 0.000 1.008 684 I CA -0.643 60.685 61.300 0.046 0.000 1.226 684 I CB 1.482 39.494 38.000 0.019 0.000 1.371 684 I HN 0.028 nan 8.210 nan 0.000 0.468 685 L N 6.858 128.108 121.223 0.046 0.000 2.416 685 L HA 0.153 4.493 4.340 0.000 0.000 0.272 685 L C 0.727 177.585 176.870 -0.021 0.000 1.161 685 L CA -0.100 54.762 54.840 0.036 0.000 0.845 685 L CB 0.421 42.492 42.059 0.019 0.000 1.119 685 L HN 0.631 nan 8.230 nan 0.000 0.464 686 Q N 1.697 121.468 119.800 -0.048 0.000 2.141 686 Q HA 0.122 4.462 4.340 0.000 0.000 0.248 686 Q C 0.628 176.526 176.000 -0.170 0.000 0.834 686 Q CA 0.046 55.785 55.803 -0.107 0.000 1.096 686 Q CB 0.778 29.471 28.738 -0.076 0.000 1.189 686 Q HN 0.800 nan 8.270 nan 0.000 0.471 687 T N -3.759 110.699 114.554 -0.161 0.000 3.252 687 T HA 0.193 4.543 4.350 0.000 0.000 0.286 687 T C 0.617 175.366 174.700 0.080 0.000 1.013 687 T CA -0.278 61.733 62.100 -0.148 0.000 0.914 687 T CB -0.051 68.531 68.868 -0.477 0.000 1.131 687 T HN 0.326 nan 8.240 nan 0.000 0.529 688 H N 0.874 119.931 119.070 -0.021 0.000 4.880 688 H HA -0.239 4.317 4.556 0.000 0.000 0.084 688 H C 0.299 175.642 175.328 0.025 0.000 0.577 688 H CA 2.281 58.331 56.048 0.005 0.000 1.124 688 H CB -1.561 28.206 29.762 0.008 0.000 0.507 688 H HN 0.768 nan 8.280 nan 0.000 0.707 689 N N -0.583 118.228 118.700 0.185 0.000 3.261 689 N HA 0.336 5.076 4.740 0.000 0.000 0.248 689 N C -1.076 174.552 175.510 0.196 0.000 1.498 689 N CA -0.729 52.396 53.050 0.125 0.000 0.884 689 N CB 0.697 39.238 38.487 0.089 0.000 1.428 689 N HN 0.023 nan 8.380 nan 0.000 0.517 690 L N 0.099 121.373 121.223 0.086 0.000 3.154 690 L HA 0.485 4.825 4.340 0.000 0.000 0.266 690 L C -0.348 176.496 176.870 -0.044 0.000 1.300 690 L CA -0.184 54.692 54.840 0.060 0.000 1.028 690 L CB -0.570 41.462 42.059 -0.045 0.000 1.412 690 L HN 0.712 nan 8.230 nan 0.000 0.564 691 M N 1.473 121.053 119.600 -0.034 0.000 3.435 691 M HA 0.217 4.698 4.480 0.000 0.000 0.205 691 M C -0.102 176.084 176.300 -0.191 0.000 1.324 691 M CA 0.108 55.353 55.300 -0.092 0.000 1.455 691 M CB -0.645 31.928 32.600 -0.045 0.000 1.240 691 M HN 0.148 nan 8.290 nan 0.000 0.477 692 V N -2.732 117.004 119.914 -0.297 0.000 3.040 692 V HA 0.653 4.773 4.120 0.000 0.000 0.312 692 V C -0.895 174.898 176.094 -0.501 0.000 1.115 692 V CA -1.093 60.971 62.300 -0.394 0.000 0.998 692 V CB 2.148 33.736 31.823 -0.392 0.000 1.042 692 V HN 0.140 nan 8.190 nan 0.000 0.433 693 F N 2.893 122.617 119.950 -0.376 0.000 2.375 693 F HA 0.648 5.175 4.527 0.000 0.000 0.362 693 F C 0.416 176.082 175.800 -0.223 0.000 1.129 693 F CA -0.599 57.162 58.000 -0.399 0.000 1.154 693 F CB 0.648 39.211 39.000 -0.728 0.000 1.205 693 F HN 0.401 nan 8.300 nan 0.000 0.513 694 L N 0.000 121.267 121.223 0.073 0.000 2.949 694 L HA 0.000 4.340 4.340 0.000 0.000 0.249 694 L CA 0.000 54.888 54.840 0.080 0.000 0.813 694 L CB 0.000 42.097 42.059 0.063 0.000 0.961 694 L HN 0.000 nan 8.230 nan 0.000 0.502