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 1f0v_1_D DATA FIRST_RESID 601 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 601 K HA 0.000 nan 4.320 nan 0.000 0.191 601 K C 0.000 176.605 176.600 0.009 0.000 0.988 601 K CA 0.000 56.291 56.287 0.006 0.000 0.838 601 K CB 0.000 32.503 32.500 0.005 0.000 1.064 602 E N 1.785 121.991 120.200 0.011 0.000 2.414 602 E HA 0.105 4.456 4.350 0.002 0.000 0.263 602 E C -0.322 176.289 176.600 0.019 0.000 1.000 602 E CA -0.023 56.386 56.400 0.015 0.000 0.914 602 E CB 0.620 30.329 29.700 0.015 0.000 0.948 602 E HN 0.570 nan 8.360 nan 0.000 0.444 603 T N 1.306 115.874 114.554 0.023 0.000 2.828 603 T HA 0.362 4.713 4.350 0.002 0.000 0.290 603 T C 1.189 175.911 174.700 0.038 0.000 1.019 603 T CA -0.218 61.896 62.100 0.024 0.000 1.031 603 T CB 1.564 70.446 68.868 0.022 0.000 1.001 603 T HN 0.528 nan 8.240 nan 0.000 0.531 604 A N 1.437 124.279 122.820 0.037 0.000 1.902 604 A HA 0.169 4.490 4.320 0.002 0.000 0.217 604 A C 2.658 180.296 177.584 0.089 0.000 1.181 604 A CA 1.801 53.872 52.037 0.057 0.000 0.623 604 A CB -1.552 17.473 19.000 0.041 0.000 0.818 604 A HN 1.254 nan 8.150 nan 0.000 0.443 605 A N -0.124 122.734 122.820 0.063 0.000 1.908 605 A HA 0.125 4.446 4.320 0.002 0.000 0.218 605 A C 2.499 180.165 177.584 0.136 0.000 1.181 605 A CA 2.203 54.286 52.037 0.078 0.000 0.627 605 A CB -1.004 18.014 19.000 0.031 0.000 0.818 605 A HN 1.087 nan 8.150 nan 0.000 0.445 606 A N -0.438 122.438 122.820 0.093 0.000 1.969 606 A HA -0.122 4.199 4.320 0.002 0.000 0.218 606 A C 2.110 179.747 177.584 0.089 0.000 1.169 606 A CA 1.889 53.978 52.037 0.087 0.000 0.635 606 A CB -0.411 18.621 19.000 0.052 0.000 0.810 606 A HN 0.570 nan 8.150 nan 0.000 0.445 607 K N -1.357 119.095 120.400 0.086 0.000 2.097 607 K HA -0.157 4.163 4.320 0.002 0.000 0.206 607 K C 1.759 178.400 176.600 0.069 0.000 1.049 607 K CA 1.605 57.925 56.287 0.055 0.000 0.933 607 K CB -0.333 32.199 32.500 0.053 0.000 0.717 607 K HN 0.409 nan 8.250 nan 0.000 0.442 608 F N 2.156 122.121 119.950 0.025 0.000 2.171 608 F HA -0.145 4.384 4.527 0.002 0.000 0.300 608 F C 1.743 177.579 175.800 0.059 0.000 1.090 608 F CA 1.673 59.726 58.000 0.088 0.000 1.293 608 F CB 0.047 39.110 39.000 0.106 0.000 1.013 608 F HN 0.130 nan 8.300 nan 0.000 0.486 609 E N -0.023 120.316 120.200 0.231 0.000 2.072 609 E HA -0.247 4.104 4.350 0.002 0.000 0.191 609 E C 2.301 178.893 176.600 -0.013 0.000 0.985 609 E CA 1.167 57.646 56.400 0.132 0.000 0.801 609 E CB -0.306 29.489 29.700 0.158 0.000 0.750 609 E HN 0.395 nan 8.360 nan 0.000 0.452 610 R N 1.135 121.621 120.500 -0.024 0.000 2.083 610 R HA -0.189 4.152 4.340 0.002 0.000 0.237 610 R C 2.100 178.321 176.300 -0.132 0.000 1.137 610 R CA 1.706 57.779 56.100 -0.045 0.000 0.951 610 R CB 0.020 30.297 30.300 -0.038 0.000 0.851 610 R HN 0.190 nan 8.270 nan 0.000 0.434 611 Q N -1.525 118.059 119.800 -0.361 0.000 2.311 611 Q HA -0.071 4.270 4.340 0.002 0.000 0.203 611 Q C 0.868 176.187 176.000 -1.134 0.000 0.954 611 Q CA 0.801 56.171 55.803 -0.721 0.000 0.885 611 Q CB 0.461 28.586 28.738 -1.021 0.000 0.963 611 Q HN 0.607 nan 8.270 nan 0.000 0.471 612 H N -2.125 116.616 119.070 -0.549 0.000 3.622 612 H HA 0.245 4.801 4.556 0.001 0.000 0.259 612 H C 0.158 175.338 175.328 -0.246 0.000 1.145 612 H CA -0.040 55.612 56.048 -0.660 0.000 1.178 612 H CB 0.876 29.982 29.762 -1.092 0.000 1.542 612 H HN 0.080 nan 8.280 nan 0.000 0.586 613 M N 1.402 121.002 119.600 -0.000 0.000 2.209 613 M HA 0.216 4.697 4.480 0.002 0.000 0.355 613 M C -0.472 175.934 176.300 0.177 0.000 1.171 613 M CA -0.019 55.345 55.300 0.105 0.000 1.069 613 M CB 1.389 34.058 32.600 0.115 0.000 1.622 613 M HN -0.005 nan 8.290 nan 0.000 0.459 614 D N 1.067 121.554 120.400 0.144 0.000 2.823 614 D HA 0.150 4.791 4.640 0.002 0.000 0.255 614 D C 0.625 177.049 176.300 0.207 0.000 1.257 614 D CA -0.022 54.079 54.000 0.169 0.000 0.803 614 D CB 0.669 41.602 40.800 0.221 0.000 1.384 614 D HN 0.563 nan 8.370 nan 0.000 0.541 615 S N -0.524 115.262 115.700 0.143 0.000 2.561 615 S HA -0.110 4.361 4.470 0.002 0.000 0.225 615 S C 1.749 176.416 174.600 0.111 0.000 0.977 615 S CA 0.746 59.023 58.200 0.129 0.000 0.926 615 S CB -0.183 63.073 63.200 0.094 0.000 0.769 615 S HN 0.259 nan 8.310 nan 0.000 0.533 616 S N 0.038 115.801 115.700 0.105 0.000 2.555 616 S HA 0.113 4.584 4.470 0.002 0.000 0.230 616 S C 0.654 175.287 174.600 0.055 0.000 0.978 616 S CA 0.413 58.655 58.200 0.069 0.000 0.934 616 S CB -0.409 62.823 63.200 0.052 0.000 0.766 616 S HN 0.515 nan 8.310 nan 0.000 0.533 617 T N 0.527 115.126 114.554 0.075 0.000 2.903 617 T HA 0.505 4.856 4.350 0.002 0.000 0.299 617 T C 0.700 175.361 174.700 -0.066 0.000 1.093 617 T CA -0.076 62.014 62.100 -0.018 0.000 1.002 617 T CB 1.868 70.695 68.868 -0.069 0.000 1.127 617 T HN 0.187 nan 8.240 nan 0.000 0.488 618 S N 1.579 117.203 115.700 -0.126 0.000 2.528 618 S HA 0.631 5.102 4.470 0.002 0.000 0.219 618 S C 0.638 175.086 174.600 -0.253 0.000 0.985 618 S CA 0.248 58.385 58.200 -0.106 0.000 0.914 618 S CB -0.050 63.115 63.200 -0.058 0.000 0.776 618 S HN 1.212 nan 8.310 nan 0.000 0.526 619 A N 0.195 122.687 122.820 -0.546 0.000 2.544 619 A HA 0.748 5.069 4.320 0.002 0.000 0.291 619 A C -0.726 176.380 177.584 -0.797 0.000 1.055 619 A CA -0.542 51.080 52.037 -0.692 0.000 0.651 619 A CB -0.057 18.770 19.000 -0.289 0.000 1.296 619 A HN 1.032 nan 8.150 nan 0.000 0.431 620 A N 0.567 122.951 122.820 -0.727 0.000 2.520 620 A HA 0.485 4.806 4.320 0.002 0.000 0.245 620 A C 1.180 178.586 177.584 -0.296 0.000 1.072 620 A CA 0.592 52.191 52.037 -0.729 0.000 0.761 620 A CB -0.345 18.318 19.000 -0.561 0.000 1.004 620 A HN 2.023 nan 8.150 nan 0.000 0.499 621 S N 0.944 116.569 115.700 -0.125 0.000 2.575 621 S HA 0.383 4.854 4.470 0.002 0.000 0.215 621 S C 0.444 175.046 174.600 0.004 0.000 0.966 621 S CA 0.358 58.530 58.200 -0.047 0.000 0.911 621 S CB -0.651 62.543 63.200 -0.010 0.000 0.780 621 S HN 2.041 nan 8.310 nan 0.000 0.514 622 S N 0.331 116.054 115.700 0.038 0.000 2.611 622 S HA 0.363 4.834 4.470 0.002 0.000 0.270 622 S C 0.426 175.071 174.600 0.075 0.000 1.131 622 S CA -0.020 58.209 58.200 0.047 0.000 0.826 622 S CB 0.545 63.775 63.200 0.048 0.000 1.095 622 S HN 0.486 nan 8.310 nan 0.000 0.461 623 S N 0.998 116.734 115.700 0.060 0.000 2.555 623 S HA 0.047 4.518 4.470 0.002 0.000 0.230 623 S C 0.773 175.431 174.600 0.096 0.000 0.978 623 S CA 0.633 58.877 58.200 0.073 0.000 0.934 623 S CB -0.716 62.516 63.200 0.053 0.000 0.766 623 S HN 0.643 nan 8.310 nan 0.000 0.533 624 N N 0.220 118.974 118.700 0.090 0.000 2.230 624 N HA 0.158 4.899 4.740 0.002 0.000 0.202 624 N C 0.722 176.274 175.510 0.070 0.000 1.119 624 N CA -0.018 53.077 53.050 0.076 0.000 0.851 624 N CB -0.219 38.292 38.487 0.040 0.000 0.990 624 N HN 0.559 nan 8.380 nan 0.000 0.497 625 Y N 1.269 121.562 120.300 -0.012 0.000 2.081 625 Y HA -0.340 4.211 4.550 0.001 0.000 0.280 625 Y C 2.272 178.128 175.900 -0.073 0.000 1.163 625 Y CA 1.760 59.827 58.100 -0.054 0.000 1.135 625 Y CB -0.393 38.038 38.460 -0.048 0.000 0.970 625 Y HN 0.063 nan 8.280 nan 0.000 0.498 626 c N 0.731 119.407 118.600 0.126 0.000 2.440 626 c HA -0.158 4.413 4.570 0.002 0.000 0.278 626 c C 2.494 176.532 174.090 -0.086 0.000 1.295 626 c CA 1.103 57.432 56.329 -0.001 0.000 1.738 626 c CB -1.385 41.204 42.510 0.130 0.000 1.987 626 c HN 0.630 nan 8.230 nan 0.000 0.492 627 N N 0.999 119.738 118.700 0.065 0.000 2.104 627 N HA -0.152 4.589 4.740 0.002 0.000 0.190 627 N C 1.785 177.285 175.510 -0.017 0.000 1.024 627 N CA 1.456 54.577 53.050 0.119 0.000 0.853 627 N CB -0.483 38.071 38.487 0.111 0.000 1.008 627 N HN 0.676 nan 8.380 nan 0.000 0.424 628 Q N -0.438 119.294 119.800 -0.114 0.000 2.049 628 Q HA 0.084 4.425 4.340 0.002 0.000 0.198 628 Q C 1.910 177.754 176.000 -0.260 0.000 0.971 628 Q CA 0.926 56.626 55.803 -0.171 0.000 0.833 628 Q CB -0.010 28.608 28.738 -0.200 0.000 0.896 628 Q HN 0.278 nan 8.270 nan 0.000 0.434 629 M N -0.259 119.068 119.600 -0.455 0.000 2.236 629 M HA -0.009 4.472 4.480 0.002 0.000 0.266 629 M C 2.011 178.158 176.300 -0.255 0.000 1.070 629 M CA 1.106 56.074 55.300 -0.554 0.000 1.137 629 M CB -0.492 31.375 32.600 -1.222 0.000 1.378 629 M HN 0.303 nan 8.290 nan 0.000 0.426 630 M N 0.076 119.557 119.600 -0.198 0.000 2.213 630 M HA -0.181 4.300 4.480 0.002 0.000 0.263 630 M C 2.056 178.332 176.300 -0.040 0.000 1.062 630 M CA 1.450 56.672 55.300 -0.130 0.000 1.105 630 M CB -1.226 31.086 32.600 -0.481 0.000 1.385 630 M HN 0.286 nan 8.290 nan 0.000 0.417 631 K N -0.347 120.029 120.400 -0.039 0.000 2.031 631 K HA -0.101 4.220 4.320 0.002 0.000 0.205 631 K C 2.285 178.870 176.600 -0.026 0.000 1.049 631 K CA 1.612 57.897 56.287 -0.003 0.000 0.939 631 K CB -0.098 32.399 32.500 -0.004 0.000 0.717 631 K HN 0.147 nan 8.250 nan 0.000 0.438 632 S N 0.349 116.008 115.700 -0.069 0.000 2.399 632 S HA -0.063 4.408 4.470 0.002 0.000 0.231 632 S C 1.583 176.156 174.600 -0.045 0.000 1.022 632 S CA 0.858 59.016 58.200 -0.070 0.000 0.983 632 S CB -0.120 63.006 63.200 -0.122 0.000 0.803 632 S HN 0.280 nan 8.310 nan 0.000 0.480 633 R N 1.255 121.736 120.500 -0.031 0.000 2.356 633 R HA 0.282 4.623 4.340 0.002 0.000 0.234 633 R C 0.322 176.618 176.300 -0.007 0.000 0.929 633 R CA 0.099 56.198 56.100 -0.002 0.000 1.084 633 R CB -1.524 28.817 30.300 0.069 0.000 1.105 633 R HN 0.628 nan 8.270 nan 0.000 0.515 634 N N 0.413 119.112 118.700 -0.001 0.000 2.776 634 N HA -0.168 4.573 4.740 0.002 0.000 0.250 634 N C -0.045 175.473 175.510 0.013 0.000 1.112 634 N CA 0.123 53.178 53.050 0.010 0.000 0.733 634 N CB -0.936 37.553 38.487 0.003 0.000 1.097 634 N HN 0.185 nan 8.380 nan 0.000 0.558 635 L N 0.174 121.406 121.223 0.014 0.000 2.653 635 L HA 0.119 4.460 4.340 0.002 0.000 0.231 635 L C 1.502 178.421 176.870 0.083 0.000 1.153 635 L CA 0.807 55.657 54.840 0.016 0.000 0.933 635 L CB -0.039 42.002 42.059 -0.030 0.000 1.175 635 L HN 0.280 nan 8.230 nan 0.000 0.473 636 T N -6.121 108.502 114.554 0.115 0.000 3.170 636 T HA 0.103 4.454 4.350 0.002 0.000 0.288 636 T C 1.259 176.100 174.700 0.236 0.000 0.992 636 T CA -0.395 61.825 62.100 0.200 0.000 0.909 636 T CB 0.562 69.564 68.868 0.223 0.000 1.133 636 T HN -0.092 nan 8.240 nan 0.000 0.530 637 K N 2.298 122.786 120.400 0.148 0.000 1.978 637 K HA -0.075 4.246 4.320 0.002 0.000 0.214 637 K C 1.203 177.924 176.600 0.201 0.000 1.049 637 K CA 2.154 58.535 56.287 0.157 0.000 0.939 637 K CB -0.389 32.155 32.500 0.073 0.000 0.721 637 K HN 0.243 nan 8.250 nan 0.000 0.441 638 D N -1.019 119.373 120.400 -0.013 0.000 2.423 638 D HA 0.127 4.768 4.640 0.002 0.000 0.208 638 D C -0.263 175.503 176.300 -0.891 0.000 1.068 638 D CA 0.159 53.998 54.000 -0.268 0.000 0.860 638 D CB 0.531 41.240 40.800 -0.152 0.000 0.992 638 D HN 0.298 nan 8.370 nan 0.000 0.504 639 R N -1.701 118.471 120.500 -0.547 0.000 2.741 639 R HA 0.525 4.866 4.340 0.002 0.000 0.274 639 R C -1.438 174.838 176.300 -0.040 0.000 1.029 639 R CA -0.809 55.000 56.100 -0.485 0.000 0.880 639 R CB 0.323 30.454 30.300 -0.282 0.000 1.264 639 R HN -0.145 nan 8.270 nan 0.000 0.465 640 c N 1.397 120.037 118.600 0.066 0.000 2.303 640 c HA 0.365 4.936 4.570 0.002 0.000 0.341 640 c C 0.402 174.580 174.090 0.147 0.000 1.244 640 c CA -0.537 55.894 56.329 0.171 0.000 1.765 640 c CB 0.157 42.733 42.510 0.110 0.000 2.379 640 c HN 0.698 nan 8.230 nan 0.000 0.530 641 K N 4.178 124.691 120.400 0.189 0.000 2.412 641 K HA 0.105 4.426 4.320 0.002 0.000 0.284 641 K C -1.632 175.106 176.600 0.231 0.000 1.046 641 K CA -0.753 55.614 56.287 0.133 0.000 0.999 641 K CB 0.787 33.328 32.500 0.069 0.000 0.941 641 K HN 0.365 nan 8.250 nan 0.000 0.474 642 P HA -0.063 nan 4.420 nan 0.000 0.220 642 P C -0.616 176.801 177.300 0.194 0.000 1.152 642 P CA 0.424 63.620 63.100 0.160 0.000 0.812 642 P CB 0.416 32.159 31.700 0.072 0.000 0.792 643 V N -0.062 119.930 119.914 0.131 0.000 2.569 643 V HA 0.474 4.595 4.120 0.002 0.000 0.301 643 V C -0.812 175.308 176.094 0.044 0.000 1.044 643 V CA -0.520 61.837 62.300 0.095 0.000 0.874 643 V CB 1.717 33.576 31.823 0.060 0.000 1.002 643 V HN -0.055 nan 8.190 nan 0.000 0.424 644 N N 1.879 120.585 118.700 0.010 0.000 2.371 644 N HA 0.597 5.337 4.740 0.002 0.000 0.280 644 N C -1.100 174.338 175.510 -0.119 0.000 1.084 644 N CA -0.259 52.739 53.050 -0.086 0.000 0.892 644 N CB 2.397 40.752 38.487 -0.220 0.000 1.653 644 N HN 0.571 nan 8.380 nan 0.000 0.480 645 T N 2.395 116.867 114.554 -0.137 0.000 2.855 645 T HA 0.544 4.895 4.350 0.002 0.000 0.281 645 T C -0.969 173.564 174.700 -0.279 0.000 1.007 645 T CA -0.149 61.874 62.100 -0.128 0.000 1.009 645 T CB 0.343 69.148 68.868 -0.104 0.000 0.983 645 T HN 0.242 nan 8.240 nan 0.000 0.455 646 F N 1.286 121.227 119.950 -0.014 0.000 2.492 646 F HA 0.660 5.188 4.527 0.002 0.000 0.327 646 F C -0.086 175.537 175.800 -0.295 0.000 1.079 646 F CA -0.928 57.004 58.000 -0.113 0.000 0.967 646 F CB 1.647 40.621 39.000 -0.043 0.000 1.169 646 F HN 0.166 nan 8.300 nan 0.000 0.472 647 V N 2.474 122.308 119.914 -0.132 0.000 2.487 647 V HA 0.293 4.414 4.120 0.002 0.000 0.298 647 V C -0.591 175.347 176.094 -0.261 0.000 1.028 647 V CA -0.869 61.318 62.300 -0.188 0.000 0.860 647 V CB 1.522 33.334 31.823 -0.018 0.000 0.991 647 V HN 0.636 nan 8.190 nan 0.000 0.427 648 H N 4.010 123.122 119.070 0.071 0.000 2.432 648 H HA 0.562 5.119 4.556 0.002 0.000 0.226 648 H C -0.344 175.007 175.328 0.038 0.000 1.634 648 H CA -0.219 55.856 56.048 0.045 0.000 1.253 648 H CB 0.451 30.209 29.762 -0.006 0.000 1.584 648 H HN 0.631 nan 8.280 nan 0.000 0.545 649 E N 0.560 120.826 120.200 0.110 0.000 2.449 649 E HA 0.193 4.544 4.350 0.002 0.000 0.278 649 E C -0.142 176.507 176.600 0.082 0.000 0.992 649 E CA -0.749 55.702 56.400 0.085 0.000 0.807 649 E CB 1.907 31.647 29.700 0.067 0.000 1.350 649 E HN 0.371 nan 8.360 nan 0.000 0.462 650 S N 0.126 115.866 115.700 0.066 0.000 2.579 650 S HA 0.032 4.503 4.470 0.002 0.000 0.275 650 S C 1.182 175.823 174.600 0.068 0.000 1.345 650 S CA -0.480 57.758 58.200 0.062 0.000 1.031 650 S CB 0.574 63.802 63.200 0.047 0.000 0.892 650 S HN 0.535 nan 8.310 nan 0.000 0.529 651 L N 2.533 123.798 121.223 0.070 0.000 2.083 651 L HA 0.041 4.382 4.340 0.002 0.000 0.209 651 L C 2.566 179.466 176.870 0.050 0.000 1.083 651 L CA 2.320 57.207 54.840 0.078 0.000 0.752 651 L CB -1.624 40.480 42.059 0.075 0.000 0.899 651 L HN 0.960 nan 8.230 nan 0.000 0.433 652 A N -0.829 122.012 122.820 0.036 0.000 1.902 652 A HA -0.229 4.092 4.320 0.002 0.000 0.217 652 A C 2.007 179.600 177.584 0.016 0.000 1.181 652 A CA 1.948 53.997 52.037 0.019 0.000 0.623 652 A CB -0.827 18.183 19.000 0.018 0.000 0.818 652 A HN 0.506 nan 8.150 nan 0.000 0.443 653 D N -0.534 119.883 120.400 0.028 0.000 2.144 653 D HA -0.072 4.569 4.640 0.002 0.000 0.200 653 D C 2.033 178.347 176.300 0.022 0.000 0.978 653 D CA 1.277 55.294 54.000 0.028 0.000 0.833 653 D CB -0.254 40.569 40.800 0.038 0.000 0.961 653 D HN 0.227 nan 8.370 nan 0.000 0.470 654 V N 0.618 120.556 119.914 0.039 0.000 2.379 654 V HA -0.199 3.922 4.120 0.002 0.000 0.245 654 V C 2.371 178.450 176.094 -0.026 0.000 1.044 654 V CA 1.385 63.711 62.300 0.043 0.000 1.036 654 V CB -0.484 31.419 31.823 0.133 0.000 0.664 654 V HN 0.181 nan 8.190 nan 0.000 0.453 655 Q N -0.037 119.742 119.800 -0.034 0.000 2.170 655 Q HA -0.145 4.196 4.340 0.002 0.000 0.203 655 Q C 2.324 178.260 176.000 -0.106 0.000 0.976 655 Q CA 1.538 57.286 55.803 -0.093 0.000 0.858 655 Q CB -0.376 28.323 28.738 -0.064 0.000 0.907 655 Q HN 0.674 nan 8.270 nan 0.000 0.433 656 A N 0.290 123.069 122.820 -0.068 0.000 2.125 656 A HA -0.097 4.224 4.320 0.002 0.000 0.219 656 A C 2.184 179.700 177.584 -0.114 0.000 1.156 656 A CA 0.827 52.821 52.037 -0.072 0.000 0.671 656 A CB -0.356 18.630 19.000 -0.025 0.000 0.794 656 A HN 0.207 nan 8.150 nan 0.000 0.459 657 V N -0.968 118.877 119.914 -0.114 0.000 2.594 657 V HA -0.297 3.824 4.120 0.002 0.000 0.253 657 V C 2.331 178.301 176.094 -0.206 0.000 1.069 657 V CA 1.782 64.002 62.300 -0.132 0.000 1.082 657 V CB -1.129 30.652 31.823 -0.070 0.000 0.680 657 V HN 0.715 nan 8.190 nan 0.000 0.469 658 c N -0.133 118.282 118.600 -0.308 0.000 2.430 658 c HA -0.045 4.526 4.570 0.002 0.000 0.288 658 c C 2.236 175.850 174.090 -0.793 0.000 1.448 658 c CA 1.014 56.958 56.329 -0.643 0.000 1.784 658 c CB -1.345 40.888 42.510 -0.462 0.000 1.776 658 c HN 0.538 nan 8.230 nan 0.000 0.547 659 S N -0.562 114.905 115.700 -0.390 0.000 2.664 659 S HA 0.146 4.617 4.470 0.002 0.000 0.245 659 S C 0.680 175.219 174.600 -0.103 0.000 1.019 659 S CA -0.210 57.850 58.200 -0.232 0.000 0.996 659 S CB 0.175 63.303 63.200 -0.120 0.000 0.878 659 S HN 0.677 nan 8.310 nan 0.000 0.493 660 Q N 1.337 121.035 119.800 -0.171 0.000 3.065 660 Q HA 0.349 4.690 4.340 0.002 0.000 0.207 660 Q C 0.120 176.015 176.000 -0.175 0.000 1.165 660 Q CA -0.669 54.861 55.803 -0.455 0.000 0.371 660 Q CB 0.272 28.431 28.738 -0.964 0.000 5.665 660 Q HN 0.070 nan 8.270 nan 0.000 0.313 661 K N 2.435 122.643 120.400 -0.320 0.000 2.292 661 K HA 0.061 4.382 4.320 0.002 0.000 0.290 661 K C -0.594 175.968 176.600 -0.062 0.000 1.083 661 K CA 0.056 56.331 56.287 -0.021 0.000 0.918 661 K CB 0.024 32.537 32.500 0.022 0.000 1.089 661 K HN 0.378 nan 8.250 nan 0.000 0.473 662 N N 3.717 122.354 118.700 -0.105 0.000 2.468 662 N HA 0.070 4.811 4.740 0.002 0.000 0.265 662 N C -0.604 174.724 175.510 -0.304 0.000 1.199 662 N CA -0.359 52.407 53.050 -0.474 0.000 0.928 662 N CB 0.656 38.957 38.487 -0.309 0.000 1.059 662 N HN 0.354 nan 8.380 nan 0.000 0.467 663 V N 0.235 119.934 119.914 -0.359 0.000 3.181 663 V HA 0.816 4.937 4.120 0.002 0.000 0.308 663 V C -0.335 175.643 176.094 -0.192 0.000 1.214 663 V CA -1.201 60.978 62.300 -0.202 0.000 1.053 663 V CB 0.968 32.706 31.823 -0.141 0.000 1.069 663 V HN 0.690 nan 8.190 nan 0.000 0.441 664 A N 0.429 123.177 122.820 -0.120 0.000 2.388 664 A HA 0.618 4.939 4.320 0.002 0.000 0.257 664 A C 0.415 177.949 177.584 -0.082 0.000 1.095 664 A CA -0.128 51.852 52.037 -0.096 0.000 0.791 664 A CB -0.001 18.961 19.000 -0.063 0.000 1.029 664 A HN 1.202 nan 8.150 nan 0.000 0.489 665 c N 1.312 119.870 118.600 -0.069 0.000 2.649 665 c HA 0.232 4.803 4.570 0.002 0.000 0.377 665 c C 2.221 176.291 174.090 -0.033 0.000 1.321 665 c CA -0.080 56.220 56.329 -0.047 0.000 2.368 665 c CB 0.538 43.028 42.510 -0.033 0.000 2.597 665 c HN 1.019 nan 8.230 nan 0.000 0.678 666 K N 1.343 121.729 120.400 -0.023 0.000 2.362 666 K HA -0.135 4.186 4.320 0.002 0.000 0.200 666 K C 0.848 177.440 176.600 -0.013 0.000 1.046 666 K CA 1.893 58.170 56.287 -0.017 0.000 0.952 666 K CB -0.329 32.164 32.500 -0.011 0.000 0.753 666 K HN 0.758 nan 8.250 nan 0.000 0.466 667 N N 0.229 118.921 118.700 -0.012 0.000 2.322 667 N HA 0.064 4.805 4.740 0.002 0.000 0.194 667 N C 1.039 176.541 175.510 -0.012 0.000 1.126 667 N CA 0.613 53.658 53.050 -0.009 0.000 0.845 667 N CB 0.616 39.100 38.487 -0.004 0.000 0.976 667 N HN 0.427 nan 8.380 nan 0.000 0.475 668 G N -0.617 108.172 108.800 -0.019 0.000 2.199 668 G HA2 -0.309 3.652 3.960 0.002 0.000 0.254 668 G HA3 -0.309 3.652 3.960 0.002 0.000 0.254 668 G C -0.067 174.818 174.900 -0.025 0.000 0.982 668 G CA 0.202 45.289 45.100 -0.022 0.000 0.632 668 G HN 0.488 nan 8.290 nan 0.000 0.529 669 Q N -0.127 119.660 119.800 -0.023 0.000 2.535 669 Q HA 0.439 4.780 4.340 0.002 0.000 0.228 669 Q C 1.745 177.721 176.000 -0.041 0.000 1.062 669 Q CA 0.862 56.651 55.803 -0.024 0.000 0.967 669 Q CB 0.411 29.141 28.738 -0.014 0.000 1.273 669 Q HN 0.516 nan 8.270 nan 0.000 0.554 670 T N -2.951 111.577 114.554 -0.043 0.000 3.054 670 T HA 0.015 4.366 4.350 0.002 0.000 0.255 670 T C 0.577 175.213 174.700 -0.108 0.000 1.035 670 T CA -0.145 61.911 62.100 -0.072 0.000 0.941 670 T CB 0.001 68.838 68.868 -0.051 0.000 1.026 670 T HN 0.601 nan 8.240 nan 0.000 0.533 671 N N 0.881 119.546 118.700 -0.058 0.000 2.455 671 N HA 0.157 4.898 4.740 0.002 0.000 0.258 671 N C -0.445 175.057 175.510 -0.013 0.000 1.158 671 N CA -0.444 52.607 53.050 0.001 0.000 0.893 671 N CB -0.915 37.622 38.487 0.083 0.000 1.173 671 N HN 0.292 nan 8.380 nan 0.000 0.503 672 c N 0.423 118.893 118.600 -0.218 0.000 2.365 672 c HA 0.595 5.166 4.570 0.002 0.000 0.349 672 c C -0.641 173.127 174.090 -0.536 0.000 1.191 672 c CA -0.353 55.869 56.329 -0.177 0.000 2.114 672 c CB -0.134 42.306 42.510 -0.118 0.000 2.367 672 c HN 0.443 nan 8.230 nan 0.000 0.530 673 Y N 0.598 120.855 120.300 -0.071 0.000 2.470 673 Y HA 0.470 5.020 4.550 0.000 0.000 0.341 673 Y C -0.103 175.740 175.900 -0.094 0.000 1.021 673 Y CA -0.469 57.575 58.100 -0.094 0.000 1.025 673 Y CB 1.246 39.634 38.460 -0.120 0.000 1.266 673 Y HN 0.613 nan 8.280 nan 0.000 0.448 674 Q N 2.074 121.867 119.800 -0.010 0.000 2.293 674 Q HA 0.537 4.878 4.340 0.002 0.000 0.261 674 Q C -0.671 175.295 176.000 -0.056 0.000 0.960 674 Q CA -0.888 54.906 55.803 -0.016 0.000 0.882 674 Q CB 1.405 30.123 28.738 -0.033 0.000 1.275 674 Q HN 0.801 nan 8.270 nan 0.000 0.445 675 S N 3.032 118.740 115.700 0.013 0.000 2.549 675 S HA 0.052 4.523 4.470 0.002 0.000 0.283 675 S C 0.429 175.119 174.600 0.150 0.000 1.320 675 S CA -0.347 57.856 58.200 0.005 0.000 1.058 675 S CB 0.330 63.572 63.200 0.069 0.000 0.882 675 S HN 0.659 nan 8.310 nan 0.000 0.498 676 Y N 2.170 122.559 120.300 0.149 0.000 2.224 676 Y HA 0.058 4.609 4.550 0.002 0.000 0.289 676 Y C 1.597 177.647 175.900 0.251 0.000 1.146 676 Y CA 0.384 58.573 58.100 0.147 0.000 1.182 676 Y CB -0.605 37.907 38.460 0.086 0.000 0.983 676 Y HN 0.579 nan 8.280 nan 0.000 0.524 677 S N -0.774 115.128 115.700 0.337 0.000 2.621 677 S HA 0.401 4.872 4.470 0.002 0.000 0.302 677 S C 0.138 174.683 174.600 -0.091 0.000 1.093 677 S CA -0.767 57.527 58.200 0.156 0.000 1.017 677 S CB 1.453 64.712 63.200 0.098 0.000 1.077 677 S HN 0.277 nan 8.310 nan 0.000 0.517 678 T N 0.124 114.481 114.554 -0.328 0.000 2.868 678 T HA 0.618 4.969 4.350 0.002 0.000 0.292 678 T C -0.185 174.425 174.700 -0.150 0.000 1.028 678 T CA -0.443 61.405 62.100 -0.420 0.000 1.059 678 T CB 0.091 68.742 68.868 -0.361 0.000 0.991 678 T HN 0.479 nan 8.240 nan 0.000 0.531 679 M N 1.465 121.003 119.600 -0.103 0.000 2.572 679 M HA 0.382 4.863 4.480 0.002 0.000 0.299 679 M C 0.012 176.309 176.300 -0.005 0.000 1.205 679 M CA -0.916 54.368 55.300 -0.026 0.000 0.876 679 M CB 2.655 35.255 32.600 -0.001 0.000 1.728 679 M HN 0.765 nan 8.290 nan 0.000 0.458 680 S N 3.220 118.941 115.700 0.034 0.000 2.481 680 S HA 0.609 5.080 4.470 0.002 0.000 0.276 680 S C -0.644 174.024 174.600 0.114 0.000 1.247 680 S CA -0.582 57.664 58.200 0.076 0.000 1.053 680 S CB -0.261 63.001 63.200 0.102 0.000 0.925 680 S HN 0.554 nan 8.310 nan 0.000 0.491 681 I N 1.583 122.215 120.570 0.103 0.000 3.074 681 I HA 0.698 4.869 4.170 0.002 0.000 0.310 681 I C -0.920 175.262 176.117 0.108 0.000 1.153 681 I CA -0.851 60.482 61.300 0.055 0.000 0.993 681 I CB 2.379 40.385 38.000 0.010 0.000 1.237 681 I HN 0.338 nan 8.210 nan 0.000 0.443 682 T N 1.524 116.133 114.554 0.092 0.000 2.841 682 T HA 0.354 4.705 4.350 0.002 0.000 0.285 682 T C -1.145 173.646 174.700 0.152 0.000 0.991 682 T CA -0.383 61.797 62.100 0.132 0.000 0.966 682 T CB 1.197 70.148 68.868 0.139 0.000 0.962 682 T HN 0.490 nan 8.240 nan 0.000 0.438 683 D N 2.011 122.480 120.400 0.116 0.000 2.280 683 D HA 0.348 4.989 4.640 0.002 0.000 0.243 683 D C -0.413 175.978 176.300 0.150 0.000 1.129 683 D CA -0.195 53.869 54.000 0.107 0.000 0.848 683 D CB 0.917 41.763 40.800 0.076 0.000 1.107 683 D HN 0.472 nan 8.370 nan 0.000 0.471 684 c N 3.827 122.519 118.600 0.153 0.000 2.322 684 c HA 0.541 5.112 4.570 0.002 0.000 0.324 684 c C 0.160 174.388 174.090 0.230 0.000 1.284 684 c CA -0.841 55.598 56.329 0.184 0.000 1.606 684 c CB 0.437 43.003 42.510 0.093 0.000 2.251 684 c HN 0.349 nan 8.230 nan 0.000 0.502 685 R N 1.932 122.630 120.500 0.329 0.000 2.574 685 R HA 0.363 4.704 4.340 0.002 0.000 0.288 685 R C -0.494 175.977 176.300 0.285 0.000 1.004 685 R CA -0.499 55.767 56.100 0.277 0.000 0.895 685 R CB 1.820 32.209 30.300 0.147 0.000 1.191 685 R HN 0.855 nan 8.270 nan 0.000 0.444 686 E N 1.773 122.049 120.200 0.128 0.000 2.384 686 E HA 0.032 4.383 4.350 0.002 0.000 0.266 686 E C -0.134 176.400 176.600 -0.110 0.000 1.012 686 E CA 0.090 56.348 56.400 -0.237 0.000 0.901 686 E CB 0.836 30.401 29.700 -0.226 0.000 0.967 686 E HN 0.587 nan 8.360 nan 0.000 0.435 687 T N 0.525 114.992 114.554 -0.145 0.000 2.849 687 T HA 0.366 4.717 4.350 0.002 0.000 0.276 687 T C 1.225 175.890 174.700 -0.058 0.000 0.971 687 T CA -0.308 61.756 62.100 -0.060 0.000 0.949 687 T CB 1.451 70.295 68.868 -0.040 0.000 1.093 687 T HN 0.458 nan 8.240 nan 0.000 0.545 688 G N -0.196 108.586 108.800 -0.030 0.000 2.559 688 G HA2 0.000 3.961 3.960 0.002 0.000 0.216 688 G HA3 0.000 3.961 3.960 0.002 0.000 0.216 688 G C 1.227 176.111 174.900 -0.027 0.000 1.126 688 G CA 0.357 45.442 45.100 -0.024 0.000 0.778 688 G HN 0.686 nan 8.290 nan 0.000 0.543 689 S N -0.364 115.316 115.700 -0.034 0.000 2.556 689 S HA 0.232 4.703 4.470 0.002 0.000 0.216 689 S C 1.149 175.723 174.600 -0.044 0.000 0.970 689 S CA -0.300 57.881 58.200 -0.031 0.000 0.912 689 S CB 0.442 63.628 63.200 -0.023 0.000 0.790 689 S HN 0.273 nan 8.310 nan 0.000 0.504 690 S N 2.202 117.860 115.700 -0.071 0.000 2.572 690 S HA 0.323 4.794 4.470 0.002 0.000 0.279 690 S C -0.346 174.226 174.600 -0.048 0.000 1.341 690 S CA 0.119 58.263 58.200 -0.092 0.000 1.043 690 S CB 0.199 63.291 63.200 -0.181 0.000 0.887 690 S HN 0.248 nan 8.310 nan 0.000 0.516 691 K N 3.185 123.569 120.400 -0.026 0.000 2.610 691 K HA 0.029 4.350 4.320 0.002 0.000 0.274 691 K C -1.662 174.964 176.600 0.043 0.000 1.049 691 K CA -0.519 55.779 56.287 0.017 0.000 0.945 691 K CB 0.961 33.463 32.500 0.003 0.000 1.313 691 K HN 0.772 nan 8.250 nan 0.000 0.463 692 Y N 5.666 125.951 120.300 -0.024 0.000 2.904 692 Y HA -0.050 4.502 4.550 0.002 0.000 0.336 692 Y C -1.361 174.536 175.900 -0.005 0.000 1.263 692 Y CA -0.265 57.830 58.100 -0.009 0.000 1.547 692 Y CB 0.704 39.163 38.460 -0.002 0.000 1.272 692 Y HN 0.445 nan 8.280 nan 0.000 0.596 693 P HA 0.025 nan 4.420 nan 0.000 0.257 693 P C -0.826 176.312 177.300 -0.271 0.000 1.325 693 P CA 0.418 63.014 63.100 -0.840 0.000 0.850 693 P CB 0.261 31.470 31.700 -0.818 0.000 1.324 694 N N 0.569 119.175 118.700 -0.157 0.000 3.228 694 N HA 0.113 4.854 4.740 0.002 0.000 0.289 694 N C -0.166 175.322 175.510 -0.036 0.000 1.419 694 N CA -0.187 52.819 53.050 -0.072 0.000 1.088 694 N CB -0.021 38.426 38.487 -0.066 0.000 1.357 694 N HN 0.116 nan 8.380 nan 0.000 0.504 695 c N 0.994 119.593 118.600 -0.002 0.000 2.652 695 c HA 0.632 5.203 4.570 0.002 0.000 0.412 695 c C 1.058 175.099 174.090 -0.081 0.000 1.294 695 c CA -0.582 55.725 56.329 -0.036 0.000 2.127 695 c CB -0.293 42.274 42.510 0.095 0.000 2.691 695 c HN 0.599 nan 8.230 nan 0.000 0.615 696 A N 2.287 124.947 122.820 -0.267 0.000 2.422 696 A HA 0.797 5.118 4.320 0.002 0.000 0.302 696 A C -1.535 175.811 177.584 -0.396 0.000 1.041 696 A CA -0.363 51.572 52.037 -0.170 0.000 0.708 696 A CB 0.753 19.698 19.000 -0.091 0.000 1.257 696 A HN 0.784 nan 8.150 nan 0.000 0.414 697 Y N 0.598 120.926 120.300 0.047 0.000 2.536 697 Y HA 0.566 5.117 4.550 0.002 0.000 0.347 697 Y C 0.263 176.201 175.900 0.063 0.000 1.000 697 Y CA -0.645 57.492 58.100 0.061 0.000 1.051 697 Y CB 2.251 40.760 38.460 0.081 0.000 1.259 697 Y HN 0.687 nan 8.280 nan 0.000 0.468 698 K N 1.330 121.868 120.400 0.230 0.000 2.183 698 K HA 0.459 4.780 4.320 0.002 0.000 0.274 698 K C -1.079 175.635 176.600 0.191 0.000 1.009 698 K CA -0.304 56.078 56.287 0.159 0.000 0.888 698 K CB 0.850 33.417 32.500 0.111 0.000 1.078 698 K HN 0.712 nan 8.250 nan 0.000 0.459 699 T N 3.122 117.772 114.554 0.161 0.000 2.767 699 T HA 0.271 4.622 4.350 0.002 0.000 0.284 699 T C -0.925 173.838 174.700 0.106 0.000 0.973 699 T CA -0.308 61.888 62.100 0.160 0.000 0.996 699 T CB 1.293 70.264 68.868 0.171 0.000 0.927 699 T HN 0.548 nan 8.240 nan 0.000 0.456 700 T N 4.300 118.911 114.554 0.096 0.000 2.879 700 T HA 0.338 4.689 4.350 0.002 0.000 0.290 700 T C -0.272 174.455 174.700 0.044 0.000 0.993 700 T CA -0.833 61.304 62.100 0.061 0.000 0.975 700 T CB 1.519 70.424 68.868 0.061 0.000 0.981 700 T HN 0.487 nan 8.240 nan 0.000 0.439 701 Q N 1.354 121.163 119.800 0.016 0.000 2.299 701 Q HA 0.723 5.064 4.340 0.002 0.000 0.246 701 Q C -0.328 175.682 176.000 0.016 0.000 0.935 701 Q CA -0.648 55.157 55.803 0.003 0.000 0.887 701 Q CB 1.316 30.038 28.738 -0.028 0.000 1.223 701 Q HN 0.820 nan 8.270 nan 0.000 0.439 702 A N 2.474 125.308 122.820 0.023 0.000 2.609 702 A HA 0.585 4.906 4.320 0.002 0.000 0.291 702 A C -1.481 176.112 177.584 0.014 0.000 1.096 702 A CA -0.868 51.180 52.037 0.019 0.000 0.684 702 A CB 1.628 20.643 19.000 0.025 0.000 1.282 702 A HN 0.737 nan 8.150 nan 0.000 0.412 703 N N 1.142 119.842 118.700 -0.000 0.000 2.577 703 N HA 0.408 5.149 4.740 0.002 0.000 0.275 703 N C -1.466 174.016 175.510 -0.047 0.000 1.091 703 N CA -0.210 52.827 53.050 -0.022 0.000 0.843 703 N CB 1.648 40.120 38.487 -0.026 0.000 1.295 703 N HN 0.610 nan 8.380 nan 0.000 0.530 704 K N 0.399 120.762 120.400 -0.062 0.000 2.495 704 K HA 0.404 4.725 4.320 0.002 0.000 0.268 704 K C -0.821 175.704 176.600 -0.125 0.000 1.008 704 K CA -0.782 55.467 56.287 -0.064 0.000 0.882 704 K CB 2.124 34.635 32.500 0.019 0.000 1.443 704 K HN 0.351 nan 8.250 nan 0.000 0.447 705 H N 1.740 120.825 119.070 0.026 0.000 2.683 705 H HA 0.177 4.734 4.556 0.002 0.000 0.339 705 H C 0.182 175.518 175.328 0.014 0.000 1.081 705 H CA -0.047 56.016 56.048 0.025 0.000 1.432 705 H CB 0.574 30.353 29.762 0.030 0.000 1.462 705 H HN 0.484 nan 8.280 nan 0.000 0.557 706 I N 0.527 121.156 120.570 0.099 0.000 2.677 706 I HA 0.479 4.650 4.170 0.002 0.000 0.305 706 I C -0.405 175.744 176.117 0.054 0.000 0.988 706 I CA -0.770 60.564 61.300 0.058 0.000 1.260 706 I CB 1.183 39.208 38.000 0.041 0.000 1.410 706 I HN 0.352 nan 8.210 nan 0.000 0.523 707 I N 5.542 126.130 120.570 0.030 0.000 2.439 707 I HA 0.444 4.615 4.170 0.002 0.000 0.285 707 I C -0.569 175.558 176.117 0.018 0.000 1.021 707 I CA -0.833 60.478 61.300 0.017 0.000 1.091 707 I CB 1.920 39.919 38.000 -0.001 0.000 1.242 707 I HN 0.559 nan 8.210 nan 0.000 0.439 708 V N 2.618 122.552 119.914 0.033 0.000 2.914 708 V HA 0.927 5.048 4.120 0.002 0.000 0.314 708 V C -0.097 176.021 176.094 0.040 0.000 1.084 708 V CA -0.773 61.545 62.300 0.030 0.000 0.963 708 V CB 1.742 33.553 31.823 -0.019 0.000 1.025 708 V HN 0.727 nan 8.190 nan 0.000 0.432 709 A N 1.966 124.800 122.820 0.023 0.000 2.309 709 A HA 0.759 5.080 4.320 0.002 0.000 0.298 709 A C -0.090 177.493 177.584 -0.000 0.000 1.165 709 A CA -0.297 51.763 52.037 0.038 0.000 0.821 709 A CB 0.361 19.378 19.000 0.029 0.000 1.102 709 A HN 1.161 nan 8.150 nan 0.000 0.500 710 c N 1.479 120.111 118.600 0.054 0.000 2.561 710 c HA 0.818 5.389 4.570 0.002 0.000 0.319 710 c C 0.094 174.178 174.090 -0.011 0.000 1.198 710 c CA -0.498 55.809 56.329 -0.037 0.000 1.665 710 c CB 0.972 43.419 42.510 -0.105 0.000 2.258 710 c HN 0.954 nan 8.230 nan 0.000 0.493 711 E N -0.038 120.132 120.200 -0.049 0.000 2.390 711 E HA 0.701 5.052 4.350 0.002 0.000 0.277 711 E C -0.409 176.165 176.600 -0.044 0.000 0.939 711 E CA -0.417 55.965 56.400 -0.028 0.000 0.769 711 E CB 2.705 32.395 29.700 -0.017 0.000 1.251 711 E HN 0.959 nan 8.360 nan 0.000 0.450 712 G N 0.856 109.634 108.800 -0.036 0.000 2.606 712 G HA2 0.433 4.394 3.960 0.002 0.000 0.300 712 G HA3 0.433 4.394 3.960 0.002 0.000 0.300 712 G C -1.676 173.189 174.900 -0.057 0.000 1.360 712 G CA -0.819 44.255 45.100 -0.043 0.000 0.783 712 G HN 0.421 nan 8.290 nan 0.000 0.484 713 N N 1.107 119.746 118.700 -0.103 0.000 2.491 713 N HA 0.530 5.271 4.740 0.002 0.000 0.274 713 N C -2.774 172.618 175.510 -0.196 0.000 1.023 713 N CA -0.865 52.103 53.050 -0.136 0.000 0.902 713 N CB 2.109 40.496 38.487 -0.166 0.000 1.267 713 N HN 0.244 nan 8.380 nan 0.000 0.503 714 P HA -0.096 nan 4.420 nan 0.000 0.263 714 P C -0.862 176.387 177.300 -0.085 0.000 1.175 714 P CA 0.325 63.414 63.100 -0.018 0.000 0.761 714 P CB 0.257 31.964 31.700 0.012 0.000 0.794 715 Y N 1.645 121.941 120.300 -0.007 0.000 2.465 715 Y HA 0.281 4.832 4.550 0.002 0.000 0.331 715 Y C 1.133 177.033 175.900 -0.000 0.000 1.102 715 Y CA 0.193 58.291 58.100 -0.004 0.000 1.358 715 Y CB 0.231 38.687 38.460 -0.008 0.000 1.213 715 Y HN 0.110 nan 8.280 nan 0.000 0.525 716 V N 1.630 121.591 119.914 0.078 0.000 3.130 716 V HA 0.757 4.878 4.120 0.002 0.000 0.310 716 V C -2.700 173.432 176.094 0.063 0.000 1.158 716 V CA -2.861 59.475 62.300 0.059 0.000 1.029 716 V CB 1.416 33.252 31.823 0.023 0.000 1.057 716 V HN 0.503 nan 8.190 nan 0.000 0.436 717 P HA 0.518 nan 4.420 nan 0.000 0.275 717 P C 0.282 177.621 177.300 0.064 0.000 1.227 717 P CA -0.044 63.090 63.100 0.058 0.000 0.781 717 P CB 1.370 33.100 31.700 0.050 0.000 0.906 718 V N -1.269 118.695 119.914 0.084 0.000 3.451 718 V HA 0.343 4.464 4.120 0.002 0.000 0.288 718 V C 0.004 176.199 176.094 0.168 0.000 1.502 718 V CA 0.158 62.516 62.300 0.098 0.000 1.026 718 V CB -0.927 30.941 31.823 0.075 0.000 0.840 718 V HN 0.701 nan 8.190 nan 0.000 0.437 719 H N -0.352 118.749 119.070 0.051 0.000 3.038 719 H HA 0.596 5.153 4.556 0.001 0.000 0.362 719 H C -2.024 173.355 175.328 0.086 0.000 1.167 719 H CA -0.951 55.140 56.048 0.071 0.000 1.197 719 H CB 1.848 31.635 29.762 0.043 0.000 1.840 719 H HN 0.113 nan 8.280 nan 0.000 0.540 720 F N 4.381 124.018 119.950 -0.522 0.000 2.391 720 F HA 0.252 4.779 4.527 -0.000 0.000 0.359 720 F C 0.401 175.704 175.800 -0.829 0.000 1.122 720 F CA -0.240 57.474 58.000 -0.476 0.000 1.120 720 F CB 1.116 39.987 39.000 -0.216 0.000 1.142 720 F HN 0.809 nan 8.300 nan 0.000 0.483 721 D N 3.524 123.372 120.400 -0.920 0.000 2.269 721 D HA 0.396 5.037 4.640 0.002 0.000 0.220 721 D C -0.133 176.058 176.300 -0.182 0.000 0.962 721 D CA 1.260 55.003 54.000 -0.428 0.000 0.884 721 D CB 0.478 41.169 40.800 -0.183 0.000 1.023 721 D HN 0.636 nan 8.370 nan 0.000 0.484 722 A N -1.514 121.085 122.820 -0.367 0.000 2.456 722 A HA 0.618 4.939 4.320 0.002 0.000 0.294 722 A C -1.189 176.355 177.584 -0.066 0.000 1.057 722 A CA -0.593 51.423 52.037 -0.034 0.000 0.623 722 A CB 0.789 19.781 19.000 -0.014 0.000 1.338 722 A HN -0.054 nan 8.150 nan 0.000 0.464 723 S N -1.455 114.312 115.700 0.112 0.000 2.599 723 S HA 0.885 5.356 4.470 0.002 0.000 0.294 723 S C -0.808 173.820 174.600 0.045 0.000 1.094 723 S CA -0.347 57.913 58.200 0.100 0.000 0.931 723 S CB 1.819 65.142 63.200 0.205 0.000 1.093 723 S HN 1.332 nan 8.310 nan 0.000 0.488 724 V N 0.000 119.930 119.914 0.027 0.000 2.409 724 V HA 0.000 4.121 4.120 0.002 0.000 0.244 724 V CA 0.000 62.309 62.300 0.015 0.000 1.235 724 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 724 V HN 0.000 nan 8.190 nan 0.000 0.556