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 1bzq_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 0.000 176.612 176.600 0.020 0.000 0.988 601 K CA 0.000 56.297 56.287 0.016 0.000 0.838 601 K CB 0.000 32.509 32.500 0.015 0.000 1.064 602 E N 2.263 122.476 120.200 0.022 0.000 2.289 602 E HA 0.218 4.568 4.350 0.001 0.000 0.278 602 E C -0.450 176.170 176.600 0.033 0.000 1.032 602 E CA -0.136 56.281 56.400 0.028 0.000 0.854 602 E CB 0.838 30.554 29.700 0.028 0.000 1.046 602 E HN 0.266 nan 8.360 nan 0.000 0.409 603 T N 1.180 115.757 114.554 0.038 0.000 2.849 603 T HA 0.393 4.744 4.350 0.001 0.000 0.284 603 T C 1.212 175.946 174.700 0.056 0.000 1.004 603 T CA -0.189 61.935 62.100 0.041 0.000 1.021 603 T CB 1.587 70.477 68.868 0.038 0.000 1.013 603 T HN 0.508 nan 8.240 nan 0.000 0.527 604 A N 1.513 124.366 122.820 0.054 0.000 1.883 604 A HA 0.132 4.453 4.320 0.001 0.000 0.217 604 A C 2.686 180.333 177.584 0.104 0.000 1.186 604 A CA 2.117 54.199 52.037 0.074 0.000 0.624 604 A CB -1.668 17.362 19.000 0.051 0.000 0.822 604 A HN 1.318 nan 8.150 nan 0.000 0.444 605 A N 0.014 122.878 122.820 0.072 0.000 1.859 605 A HA -0.026 4.295 4.320 0.001 0.000 0.218 605 A C 2.594 180.271 177.584 0.154 0.000 1.209 605 A CA 3.082 55.172 52.037 0.088 0.000 0.639 605 A CB -1.406 17.621 19.000 0.046 0.000 0.835 605 A HN 1.309 nan 8.150 nan 0.000 0.450 606 A N -0.487 122.397 122.820 0.107 0.000 1.892 606 A HA -0.263 4.058 4.320 0.001 0.000 0.218 606 A C 2.139 179.784 177.584 0.103 0.000 1.188 606 A CA 2.554 54.648 52.037 0.095 0.000 0.631 606 A CB -0.602 18.436 19.000 0.062 0.000 0.822 606 A HN 0.627 nan 8.150 nan 0.000 0.447 607 K N -1.462 119.001 120.400 0.105 0.000 2.044 607 K HA -0.208 4.112 4.320 0.001 0.000 0.210 607 K C 1.771 178.442 176.600 0.118 0.000 1.049 607 K CA 1.937 58.278 56.287 0.089 0.000 0.927 607 K CB -0.420 32.139 32.500 0.098 0.000 0.713 607 K HN 0.412 nan 8.250 nan 0.000 0.443 608 F N 2.082 122.085 119.950 0.089 0.000 2.095 608 F HA -0.215 4.312 4.527 0.001 0.000 0.298 608 F C 1.868 177.756 175.800 0.146 0.000 1.104 608 F CA 1.914 60.023 58.000 0.182 0.000 1.232 608 F CB -0.163 38.915 39.000 0.131 0.000 0.987 608 F HN 0.164 nan 8.300 nan 0.000 0.475 609 E N 0.066 120.377 120.200 0.185 0.000 2.033 609 E HA -0.314 4.036 4.350 0.001 0.000 0.199 609 E C 2.371 178.940 176.600 -0.051 0.000 1.011 609 E CA 1.576 58.017 56.400 0.069 0.000 0.815 609 E CB -0.492 29.285 29.700 0.129 0.000 0.755 609 E HN 0.400 nan 8.360 nan 0.000 0.451 610 R N 0.917 121.399 120.500 -0.031 0.000 2.112 610 R HA -0.231 4.109 4.340 0.001 0.000 0.242 610 R C 2.370 178.578 176.300 -0.153 0.000 1.137 610 R CA 2.120 58.188 56.100 -0.053 0.000 0.944 610 R CB -0.047 30.232 30.300 -0.036 0.000 0.857 610 R HN 0.241 nan 8.270 nan 0.000 0.435 611 Q N -1.816 117.775 119.800 -0.349 0.000 2.245 611 Q HA -0.097 4.243 4.340 0.001 0.000 0.201 611 Q C 0.989 176.283 176.000 -1.177 0.000 0.955 611 Q CA 0.997 56.370 55.803 -0.717 0.000 0.870 611 Q CB 0.348 28.517 28.738 -0.949 0.000 0.945 611 Q HN 0.658 nan 8.270 nan 0.000 0.461 612 H N -2.155 116.542 119.070 -0.622 0.000 3.233 612 H HA 0.242 4.799 4.556 0.001 0.000 0.263 612 H C -0.026 175.077 175.328 -0.375 0.000 1.168 612 H CA -0.172 55.424 56.048 -0.753 0.000 1.159 612 H CB 0.849 30.033 29.762 -0.963 0.000 1.593 612 H HN 0.101 nan 8.280 nan 0.000 0.580 613 M N 2.011 121.543 119.600 -0.113 0.000 2.080 613 M HA 0.180 4.661 4.480 0.001 0.000 0.350 613 M C -0.347 176.048 176.300 0.158 0.000 1.173 613 M CA -0.329 54.994 55.300 0.037 0.000 1.052 613 M CB 0.878 33.508 32.600 0.050 0.000 1.577 613 M HN -0.019 nan 8.290 nan 0.000 0.455 614 D N 1.412 121.938 120.400 0.210 0.000 2.513 614 D HA 0.272 4.913 4.640 0.001 0.000 0.295 614 D C 0.527 176.978 176.300 0.252 0.000 1.202 614 D CA 0.019 54.172 54.000 0.255 0.000 0.849 614 D CB 0.715 41.737 40.800 0.371 0.000 1.116 614 D HN 0.484 nan 8.370 nan 0.000 0.502 615 S N -0.631 115.161 115.700 0.154 0.000 2.447 615 S HA -0.137 4.334 4.470 0.001 0.000 0.233 615 S C 1.582 176.230 174.600 0.080 0.000 1.006 615 S CA 0.408 58.680 58.200 0.120 0.000 0.957 615 S CB -0.263 62.990 63.200 0.090 0.000 0.773 615 S HN 0.384 nan 8.310 nan 0.000 0.507 616 S N 1.252 116.990 115.700 0.063 0.000 3.009 616 S HA 0.325 4.795 4.470 0.001 0.000 0.243 616 S C 0.235 174.825 174.600 -0.018 0.000 1.012 616 S CA -0.020 58.194 58.200 0.023 0.000 1.113 616 S CB -0.735 62.477 63.200 0.020 0.000 0.827 616 S HN 0.505 nan 8.310 nan 0.000 0.495 617 T N -0.495 114.026 114.554 -0.054 0.000 2.827 617 T HA 0.418 4.768 4.350 0.001 0.000 0.328 617 T C 0.376 174.958 174.700 -0.196 0.000 1.598 617 T CA 0.010 62.002 62.100 -0.180 0.000 1.043 617 T CB 1.007 69.654 68.868 -0.369 0.000 1.447 617 T HN 0.229 nan 8.240 nan 0.000 0.491 618 S N 1.209 116.782 115.700 -0.211 0.000 2.511 618 S HA 0.709 5.179 4.470 0.001 0.000 0.214 618 S C 0.616 175.108 174.600 -0.180 0.000 0.997 618 S CA 0.316 58.443 58.200 -0.121 0.000 0.908 618 S CB 0.213 63.371 63.200 -0.070 0.000 0.803 618 S HN 1.638 nan 8.310 nan 0.000 0.504 619 A N 0.431 122.990 122.820 -0.436 0.000 2.586 619 A HA 0.707 5.028 4.320 0.001 0.000 0.296 619 A C -0.478 176.738 177.584 -0.613 0.000 1.040 619 A CA -0.481 51.312 52.037 -0.407 0.000 0.701 619 A CB -0.133 18.775 19.000 -0.152 0.000 1.277 619 A HN 1.172 nan 8.150 nan 0.000 0.413 620 A N 1.817 124.268 122.820 -0.615 0.000 2.550 620 A HA 0.431 4.751 4.320 0.001 0.000 0.263 620 A C 1.388 178.760 177.584 -0.353 0.000 1.065 620 A CA 0.750 52.308 52.037 -0.799 0.000 0.786 620 A CB -0.816 17.805 19.000 -0.632 0.000 0.985 620 A HN 1.949 nan 8.150 nan 0.000 0.518 621 S N 3.162 118.712 115.700 -0.250 0.000 2.462 621 S HA -0.144 4.327 4.470 0.001 0.000 0.219 621 S C 1.674 176.245 174.600 -0.048 0.000 1.048 621 S CA 1.188 59.322 58.200 -0.109 0.000 1.119 621 S CB -1.077 62.090 63.200 -0.056 0.000 1.100 621 S HN 1.495 nan 8.310 nan 0.000 0.411 622 S N 0.619 116.324 115.700 0.008 0.000 2.502 622 S HA 0.286 4.757 4.470 0.001 0.000 0.251 622 S C 1.090 175.712 174.600 0.037 0.000 1.254 622 S CA 0.123 58.336 58.200 0.021 0.000 0.989 622 S CB 0.557 63.776 63.200 0.033 0.000 1.015 622 S HN 0.432 nan 8.310 nan 0.000 0.529 623 S N -0.802 114.924 115.700 0.043 0.000 2.559 623 S HA 0.263 4.734 4.470 0.001 0.000 0.226 623 S C 0.616 175.260 174.600 0.072 0.000 1.000 623 S CA -0.325 57.907 58.200 0.053 0.000 0.948 623 S CB -0.921 62.300 63.200 0.035 0.000 0.870 623 S HN 0.711 nan 8.310 nan 0.000 0.497 624 N N 0.257 119.000 118.700 0.071 0.000 2.275 624 N HA 0.264 5.005 4.740 0.001 0.000 0.236 624 N C 0.459 176.001 175.510 0.055 0.000 1.154 624 N CA -0.244 52.840 53.050 0.056 0.000 0.866 624 N CB -0.010 38.493 38.487 0.027 0.000 1.093 624 N HN 0.478 nan 8.380 nan 0.000 0.515 625 Y N -0.259 120.019 120.300 -0.036 0.000 2.184 625 Y HA -0.140 4.411 4.550 0.001 0.000 0.290 625 Y C 1.958 177.796 175.900 -0.104 0.000 1.129 625 Y CA 1.556 59.605 58.100 -0.084 0.000 1.144 625 Y CB -0.309 38.093 38.460 -0.097 0.000 0.995 625 Y HN 0.174 nan 8.280 nan 0.000 0.513 626 c N 1.098 119.723 118.600 0.042 0.000 2.432 626 c HA -0.188 4.382 4.570 0.001 0.000 0.277 626 c C 2.475 176.529 174.090 -0.060 0.000 1.249 626 c CA 1.379 57.679 56.329 -0.048 0.000 1.725 626 c CB -1.390 41.184 42.510 0.106 0.000 2.028 626 c HN 0.633 nan 8.230 nan 0.000 0.477 627 N N 0.870 119.608 118.700 0.063 0.000 2.069 627 N HA -0.158 4.583 4.740 0.001 0.000 0.191 627 N C 1.763 177.261 175.510 -0.020 0.000 1.031 627 N CA 1.508 54.617 53.050 0.100 0.000 0.852 627 N CB -0.566 37.965 38.487 0.073 0.000 1.018 627 N HN 0.655 nan 8.380 nan 0.000 0.423 628 Q N -0.560 119.169 119.800 -0.117 0.000 2.046 628 Q HA -0.015 4.325 4.340 0.001 0.000 0.200 628 Q C 1.936 177.784 176.000 -0.253 0.000 0.975 628 Q CA 1.156 56.861 55.803 -0.163 0.000 0.836 628 Q CB -0.118 28.514 28.738 -0.177 0.000 0.896 628 Q HN 0.203 nan 8.270 nan 0.000 0.428 629 M N -0.143 119.168 119.600 -0.481 0.000 2.099 629 M HA -0.095 4.386 4.480 0.001 0.000 0.262 629 M C 1.839 177.963 176.300 -0.292 0.000 1.067 629 M CA 1.521 56.458 55.300 -0.604 0.000 1.124 629 M CB -0.158 31.617 32.600 -1.375 0.000 1.353 629 M HN 0.180 nan 8.290 nan 0.000 0.410 630 M N -0.282 119.202 119.600 -0.193 0.000 2.106 630 M HA -0.221 4.259 4.480 0.001 0.000 0.259 630 M C 2.105 178.405 176.300 -0.001 0.000 1.068 630 M CA 1.750 57.013 55.300 -0.062 0.000 1.100 630 M CB -1.496 30.960 32.600 -0.240 0.000 1.351 630 M HN 0.197 nan 8.290 nan 0.000 0.404 631 K N 0.851 121.254 120.400 0.004 0.000 2.057 631 K HA -0.037 4.283 4.320 0.001 0.000 0.206 631 K C 1.823 178.414 176.600 -0.014 0.000 1.050 631 K CA 1.990 58.289 56.287 0.019 0.000 0.935 631 K CB -0.481 32.028 32.500 0.014 0.000 0.715 631 K HN 0.370 nan 8.250 nan 0.000 0.439 632 S N 0.036 115.702 115.700 -0.057 0.000 2.522 632 S HA 0.047 4.518 4.470 0.001 0.000 0.227 632 S C 1.290 175.867 174.600 -0.039 0.000 0.986 632 S CA 0.178 58.344 58.200 -0.058 0.000 0.929 632 S CB -0.157 62.988 63.200 -0.091 0.000 0.769 632 S HN 0.272 nan 8.310 nan 0.000 0.529 633 R N 1.310 121.796 120.500 -0.023 0.000 2.468 633 R HA 0.319 4.659 4.340 0.001 0.000 0.280 633 R C -0.112 176.184 176.300 -0.006 0.000 0.963 633 R CA -0.157 55.942 56.100 -0.002 0.000 1.083 633 R CB -0.281 30.047 30.300 0.047 0.000 1.200 633 R HN 0.345 nan 8.270 nan 0.000 0.541 634 N N 0.998 119.699 118.700 0.002 0.000 2.815 634 N HA -0.145 4.596 4.740 0.001 0.000 0.249 634 N C 0.126 175.644 175.510 0.012 0.000 1.114 634 N CA 0.370 53.428 53.050 0.012 0.000 0.717 634 N CB -0.896 37.594 38.487 0.006 0.000 1.074 634 N HN 0.275 nan 8.380 nan 0.000 0.555 635 L N -0.025 121.204 121.223 0.011 0.000 2.628 635 L HA 0.128 4.468 4.340 0.001 0.000 0.229 635 L C 1.589 178.504 176.870 0.074 0.000 1.137 635 L CA 0.957 55.798 54.840 0.001 0.000 0.909 635 L CB 0.157 42.175 42.059 -0.068 0.000 1.137 635 L HN 0.215 nan 8.230 nan 0.000 0.470 636 T N -5.678 108.946 114.554 0.117 0.000 3.170 636 T HA 0.109 4.459 4.350 0.001 0.000 0.288 636 T C 1.243 176.088 174.700 0.241 0.000 0.992 636 T CA -0.362 61.859 62.100 0.202 0.000 0.909 636 T CB 0.603 69.600 68.868 0.215 0.000 1.133 636 T HN -0.020 nan 8.240 nan 0.000 0.530 637 K N 2.221 122.714 120.400 0.156 0.000 1.965 637 K HA -0.099 4.222 4.320 0.001 0.000 0.214 637 K C 1.543 178.272 176.600 0.214 0.000 1.046 637 K CA 2.153 58.535 56.287 0.159 0.000 0.944 637 K CB -0.233 32.314 32.500 0.079 0.000 0.726 637 K HN 0.127 nan 8.250 nan 0.000 0.441 638 D N -0.218 120.212 120.400 0.050 0.000 2.305 638 D HA 0.031 4.672 4.640 0.001 0.000 0.206 638 D C -0.068 175.905 176.300 -0.545 0.000 0.974 638 D CA 0.562 54.494 54.000 -0.114 0.000 0.871 638 D CB 0.387 41.133 40.800 -0.091 0.000 0.947 638 D HN 0.276 nan 8.370 nan 0.000 0.516 639 R N -1.713 118.563 120.500 -0.374 0.000 2.774 639 R HA 0.349 4.690 4.340 0.001 0.000 0.279 639 R C -1.433 174.878 176.300 0.019 0.000 1.022 639 R CA -0.708 55.110 56.100 -0.470 0.000 0.855 639 R CB 0.207 30.292 30.300 -0.358 0.000 1.279 639 R HN -0.225 nan 8.270 nan 0.000 0.485 640 c N 1.765 120.435 118.600 0.118 0.000 2.416 640 c HA 0.320 4.890 4.570 0.001 0.000 0.355 640 c C 0.349 174.553 174.090 0.190 0.000 1.211 640 c CA -0.356 56.099 56.329 0.210 0.000 1.699 640 c CB -0.792 41.792 42.510 0.123 0.000 2.310 640 c HN 0.710 nan 8.230 nan 0.000 0.539 641 K N 6.497 127.020 120.400 0.205 0.000 2.436 641 K HA 0.032 4.352 4.320 0.001 0.000 0.282 641 K C -1.010 175.718 176.600 0.214 0.000 1.044 641 K CA -0.670 55.694 56.287 0.128 0.000 1.028 641 K CB 0.817 33.337 32.500 0.033 0.000 0.919 641 K HN 0.387 nan 8.250 nan 0.000 0.474 642 P HA -0.170 nan 4.420 nan 0.000 0.214 642 P C 0.066 177.471 177.300 0.176 0.000 1.163 642 P CA 1.119 64.317 63.100 0.164 0.000 0.883 642 P CB -0.088 31.667 31.700 0.092 0.000 0.788 643 V N -3.123 116.842 119.914 0.084 0.000 2.789 643 V HA 0.745 4.865 4.120 0.001 0.000 0.311 643 V C -0.808 175.249 176.094 -0.062 0.000 1.073 643 V CA -1.048 61.270 62.300 0.030 0.000 0.921 643 V CB 1.617 33.464 31.823 0.039 0.000 1.009 643 V HN -0.019 nan 8.190 nan 0.000 0.426 644 N N 0.662 119.276 118.700 -0.144 0.000 2.494 644 N HA 0.754 5.495 4.740 0.001 0.000 0.270 644 N C -1.325 173.990 175.510 -0.325 0.000 1.285 644 N CA -0.242 52.640 53.050 -0.280 0.000 0.812 644 N CB 2.830 41.048 38.487 -0.448 0.000 1.557 644 N HN 0.900 nan 8.380 nan 0.000 0.487 645 T N 1.708 115.953 114.554 -0.514 0.000 2.841 645 T HA 0.519 4.870 4.350 0.001 0.000 0.285 645 T C -1.094 173.185 174.700 -0.701 0.000 0.991 645 T CA -0.261 61.487 62.100 -0.587 0.000 0.966 645 T CB 0.160 68.407 68.868 -1.036 0.000 0.962 645 T HN 0.242 nan 8.240 nan 0.000 0.438 646 F N 1.508 121.257 119.950 -0.335 0.000 2.425 646 F HA 0.624 5.151 4.527 0.001 0.000 0.331 646 F C 0.204 175.716 175.800 -0.480 0.000 1.085 646 F CA -0.993 56.815 58.000 -0.320 0.000 1.028 646 F CB 1.338 40.264 39.000 -0.124 0.000 1.177 646 F HN 0.169 nan 8.300 nan 0.000 0.487 647 V N 2.931 122.728 119.914 -0.196 0.000 2.398 647 V HA 0.231 4.352 4.120 0.001 0.000 0.286 647 V C -0.260 175.739 176.094 -0.159 0.000 1.026 647 V CA -0.798 61.395 62.300 -0.178 0.000 0.868 647 V CB 1.082 32.921 31.823 0.027 0.000 0.982 647 V HN 0.635 nan 8.190 nan 0.000 0.443 648 H N 3.736 122.836 119.070 0.050 0.000 2.498 648 H HA 0.485 5.042 4.556 0.001 0.000 0.239 648 H C -0.057 175.289 175.328 0.031 0.000 1.586 648 H CA -0.257 55.805 56.048 0.025 0.000 1.164 648 H CB 0.187 29.931 29.762 -0.030 0.000 1.597 648 H HN 0.616 nan 8.280 nan 0.000 0.516 649 E N -0.064 120.215 120.200 0.130 0.000 2.404 649 E HA 0.275 4.626 4.350 0.001 0.000 0.264 649 E C -0.041 176.616 176.600 0.096 0.000 0.946 649 E CA -0.934 55.526 56.400 0.101 0.000 0.806 649 E CB 1.994 31.746 29.700 0.088 0.000 1.334 649 E HN 0.059 nan 8.360 nan 0.000 0.429 650 S N 0.200 115.946 115.700 0.078 0.000 2.584 650 S HA 0.034 4.505 4.470 0.001 0.000 0.270 650 S C 1.189 175.837 174.600 0.081 0.000 1.346 650 S CA -0.372 57.871 58.200 0.071 0.000 1.018 650 S CB 0.303 63.536 63.200 0.055 0.000 0.899 650 S HN 0.466 nan 8.310 nan 0.000 0.542 651 L N 4.964 126.235 121.223 0.080 0.000 2.017 651 L HA 0.047 4.387 4.340 0.001 0.000 0.208 651 L C 2.436 179.348 176.870 0.071 0.000 1.073 651 L CA 2.547 57.443 54.840 0.093 0.000 0.745 651 L CB -1.383 40.729 42.059 0.088 0.000 0.894 651 L HN 0.840 nan 8.230 nan 0.000 0.432 652 A N -0.725 122.125 122.820 0.051 0.000 1.917 652 A HA -0.290 4.030 4.320 0.001 0.000 0.219 652 A C 2.030 179.632 177.584 0.030 0.000 1.182 652 A CA 2.207 54.264 52.037 0.034 0.000 0.633 652 A CB -1.003 18.015 19.000 0.030 0.000 0.819 652 A HN 0.552 nan 8.150 nan 0.000 0.448 653 D N -0.801 119.624 120.400 0.042 0.000 2.178 653 D HA -0.062 4.578 4.640 0.001 0.000 0.202 653 D C 1.948 178.269 176.300 0.035 0.000 0.974 653 D CA 1.175 55.199 54.000 0.039 0.000 0.841 653 D CB -0.194 40.636 40.800 0.051 0.000 0.953 653 D HN 0.223 nan 8.370 nan 0.000 0.478 654 V N 1.193 121.142 119.914 0.059 0.000 2.488 654 V HA -0.183 3.938 4.120 0.001 0.000 0.246 654 V C 2.431 178.523 176.094 -0.002 0.000 1.046 654 V CA 1.515 63.857 62.300 0.070 0.000 1.053 654 V CB -0.477 31.452 31.823 0.176 0.000 0.679 654 V HN 0.337 nan 8.190 nan 0.000 0.458 655 Q N 0.716 120.510 119.800 -0.009 0.000 2.369 655 Q HA -0.026 4.315 4.340 0.001 0.000 0.206 655 Q C 1.951 177.896 176.000 -0.091 0.000 0.963 655 Q CA 1.489 57.248 55.803 -0.073 0.000 0.894 655 Q CB -0.349 28.362 28.738 -0.046 0.000 0.965 655 Q HN 0.513 nan 8.270 nan 0.000 0.475 656 A N 0.988 123.771 122.820 -0.061 0.000 2.119 656 A HA 0.031 4.352 4.320 0.001 0.000 0.216 656 A C 2.172 179.681 177.584 -0.124 0.000 1.152 656 A CA 0.687 52.681 52.037 -0.070 0.000 0.708 656 A CB -0.319 18.662 19.000 -0.032 0.000 0.805 656 A HN 0.235 nan 8.150 nan 0.000 0.460 657 V N -0.711 119.126 119.914 -0.129 0.000 2.568 657 V HA -0.308 3.812 4.120 0.001 0.000 0.253 657 V C 2.280 178.248 176.094 -0.209 0.000 1.072 657 V CA 1.804 64.008 62.300 -0.160 0.000 1.084 657 V CB -1.274 30.485 31.823 -0.107 0.000 0.676 657 V HN 0.711 nan 8.190 nan 0.000 0.469 658 c N -0.297 118.129 118.600 -0.289 0.000 2.466 658 c HA -0.021 4.549 4.570 0.001 0.000 0.283 658 c C 2.486 176.175 174.090 -0.670 0.000 1.472 658 c CA 0.914 56.925 56.329 -0.530 0.000 1.765 658 c CB -1.326 40.907 42.510 -0.462 0.000 1.724 658 c HN 0.543 nan 8.230 nan 0.000 0.560 659 S N -0.488 114.993 115.700 -0.365 0.000 2.554 659 S HA 0.112 4.583 4.470 0.001 0.000 0.226 659 S C 0.915 175.418 174.600 -0.161 0.000 0.980 659 S CA -0.039 58.016 58.200 -0.242 0.000 0.939 659 S CB 0.191 63.323 63.200 -0.114 0.000 0.832 659 S HN 0.695 nan 8.310 nan 0.000 0.486 660 Q N 0.922 120.588 119.800 -0.223 0.000 3.042 660 Q HA 0.349 4.690 4.340 0.001 0.000 0.201 660 Q C 0.010 176.018 176.000 0.014 0.000 1.156 660 Q CA -0.725 54.841 55.803 -0.395 0.000 0.440 660 Q CB 0.246 28.370 28.738 -1.023 0.000 5.406 660 Q HN -0.034 nan 8.270 nan 0.000 0.316 661 K N 2.796 123.172 120.400 -0.039 0.000 2.378 661 K HA 0.044 4.365 4.320 0.001 0.000 0.288 661 K C -0.654 175.969 176.600 0.039 0.000 1.057 661 K CA 0.102 56.464 56.287 0.124 0.000 0.971 661 K CB -0.057 32.508 32.500 0.108 0.000 0.975 661 K HN 0.444 nan 8.250 nan 0.000 0.475 662 N N 3.680 122.365 118.700 -0.025 0.000 2.442 662 N HA 0.076 4.816 4.740 0.001 0.000 0.265 662 N C -0.571 174.770 175.510 -0.281 0.000 1.138 662 N CA -0.341 52.456 53.050 -0.421 0.000 0.956 662 N CB 0.638 38.971 38.487 -0.258 0.000 1.067 662 N HN 0.266 nan 8.380 nan 0.000 0.474 663 V N 0.575 120.286 119.914 -0.339 0.000 3.102 663 V HA 0.813 4.934 4.120 0.001 0.000 0.312 663 V C -0.060 175.920 176.094 -0.190 0.000 1.135 663 V CA -1.226 60.956 62.300 -0.197 0.000 1.022 663 V CB 1.059 32.794 31.823 -0.146 0.000 1.056 663 V HN 0.655 nan 8.190 nan 0.000 0.436 664 A N 0.967 123.714 122.820 -0.121 0.000 2.407 664 A HA 0.605 4.925 4.320 0.001 0.000 0.248 664 A C 0.499 178.031 177.584 -0.086 0.000 1.082 664 A CA -0.091 51.888 52.037 -0.097 0.000 0.785 664 A CB -0.112 18.849 19.000 -0.065 0.000 1.020 664 A HN 1.220 nan 8.150 nan 0.000 0.489 665 c N 1.119 119.676 118.600 -0.072 0.000 2.480 665 c HA 0.279 4.850 4.570 0.001 0.000 0.344 665 c C 2.074 176.150 174.090 -0.023 0.000 1.380 665 c CA -0.719 55.586 56.329 -0.041 0.000 2.386 665 c CB 0.232 42.727 42.510 -0.025 0.000 2.210 665 c HN 0.978 nan 8.230 nan 0.000 0.640 666 K N 1.389 121.793 120.400 0.006 0.000 2.057 666 K HA -0.135 4.185 4.320 0.001 0.000 0.206 666 K C 1.420 178.018 176.600 -0.003 0.000 1.050 666 K CA 1.827 58.120 56.287 0.010 0.000 0.935 666 K CB -0.460 32.063 32.500 0.038 0.000 0.715 666 K HN 0.772 nan 8.250 nan 0.000 0.439 667 N N -0.109 118.582 118.700 -0.015 0.000 2.521 667 N HA -0.049 4.691 4.740 0.001 0.000 0.188 667 N C 1.049 176.541 175.510 -0.030 0.000 1.146 667 N CA 1.248 54.282 53.050 -0.027 0.000 0.893 667 N CB 0.475 38.932 38.487 -0.049 0.000 0.975 667 N HN 0.305 nan 8.380 nan 0.000 0.451 668 G N -1.094 107.687 108.800 -0.032 0.000 2.259 668 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 668 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 668 G C -0.206 174.671 174.900 -0.039 0.000 1.001 668 G CA 0.003 45.084 45.100 -0.032 0.000 0.627 668 G HN 0.497 nan 8.290 nan 0.000 0.501 669 Q N 0.648 120.420 119.800 -0.046 0.000 2.432 669 Q HA 0.452 4.792 4.340 0.001 0.000 0.264 669 Q C 1.414 177.380 176.000 -0.058 0.000 1.035 669 Q CA 0.963 56.738 55.803 -0.047 0.000 0.908 669 Q CB 0.575 29.282 28.738 -0.051 0.000 1.280 669 Q HN 0.508 nan 8.270 nan 0.000 0.455 670 T N -2.905 111.615 114.554 -0.056 0.000 3.129 670 T HA 0.076 4.426 4.350 0.001 0.000 0.267 670 T C 0.285 174.919 174.700 -0.110 0.000 1.018 670 T CA -0.118 61.932 62.100 -0.082 0.000 0.903 670 T CB -0.480 68.352 68.868 -0.059 0.000 1.067 670 T HN 0.725 nan 8.240 nan 0.000 0.549 671 N N 0.139 118.801 118.700 -0.064 0.000 2.455 671 N HA 0.310 5.051 4.740 0.001 0.000 0.258 671 N C -0.380 175.087 175.510 -0.072 0.000 1.158 671 N CA -0.617 52.436 53.050 0.004 0.000 0.893 671 N CB -0.183 38.382 38.487 0.131 0.000 1.173 671 N HN 0.172 nan 8.380 nan 0.000 0.503 672 c N 0.677 119.117 118.600 -0.267 0.000 2.358 672 c HA 0.441 5.011 4.570 0.001 0.000 0.342 672 c C -0.805 172.937 174.090 -0.580 0.000 1.234 672 c CA -0.432 55.743 56.329 -0.257 0.000 1.969 672 c CB -0.477 41.941 42.510 -0.154 0.000 2.346 672 c HN 0.440 nan 8.230 nan 0.000 0.525 673 Y N 1.553 121.786 120.300 -0.111 0.000 2.361 673 Y HA 0.425 4.976 4.550 0.001 0.000 0.337 673 Y C 0.190 175.995 175.900 -0.158 0.000 0.965 673 Y CA -0.241 57.786 58.100 -0.123 0.000 1.091 673 Y CB 0.982 39.366 38.460 -0.126 0.000 1.182 673 Y HN 0.594 nan 8.280 nan 0.000 0.450 674 Q N 2.310 122.085 119.800 -0.041 0.000 2.241 674 Q HA 0.418 4.758 4.340 0.001 0.000 0.254 674 Q C -0.435 175.505 176.000 -0.100 0.000 0.917 674 Q CA -0.731 55.028 55.803 -0.073 0.000 0.919 674 Q CB 1.155 29.843 28.738 -0.083 0.000 1.237 674 Q HN 0.810 nan 8.270 nan 0.000 0.434 675 S N 2.994 118.663 115.700 -0.051 0.000 2.548 675 S HA 0.093 4.564 4.470 0.001 0.000 0.277 675 S C 0.550 175.186 174.600 0.059 0.000 1.315 675 S CA -0.523 57.646 58.200 -0.050 0.000 1.050 675 S CB 0.409 63.642 63.200 0.055 0.000 0.918 675 S HN 0.594 nan 8.310 nan 0.000 0.497 676 Y N 2.698 123.045 120.300 0.078 0.000 2.049 676 Y HA -0.048 4.502 4.550 0.001 0.000 0.277 676 Y C 2.070 178.082 175.900 0.187 0.000 1.143 676 Y CA 0.598 58.739 58.100 0.067 0.000 1.115 676 Y CB -1.236 37.255 38.460 0.052 0.000 0.975 676 Y HN 0.615 nan 8.280 nan 0.000 0.487 677 S N -0.225 115.681 115.700 0.343 0.000 2.641 677 S HA 0.277 4.748 4.470 0.001 0.000 0.261 677 S C 0.316 175.051 174.600 0.224 0.000 1.257 677 S CA -0.236 58.116 58.200 0.254 0.000 0.983 677 S CB 0.626 63.914 63.200 0.147 0.000 0.990 677 S HN 0.357 nan 8.310 nan 0.000 0.572 678 T N -0.255 114.295 114.554 -0.007 0.000 2.929 678 T HA 0.747 5.098 4.350 0.001 0.000 0.284 678 T C -0.358 174.317 174.700 -0.042 0.000 1.014 678 T CA -0.730 61.250 62.100 -0.199 0.000 1.051 678 T CB 0.659 69.327 68.868 -0.333 0.000 1.028 678 T HN 0.441 nan 8.240 nan 0.000 0.485 679 M N 1.022 120.610 119.600 -0.021 0.000 2.658 679 M HA 0.438 4.918 4.480 0.001 0.000 0.295 679 M C 0.080 176.392 176.300 0.020 0.000 1.248 679 M CA -0.915 54.399 55.300 0.023 0.000 0.843 679 M CB 2.639 35.274 32.600 0.057 0.000 1.749 679 M HN 0.672 nan 8.290 nan 0.000 0.464 680 S N 2.779 118.503 115.700 0.040 0.000 2.423 680 S HA 0.462 4.933 4.470 0.001 0.000 0.302 680 S C -0.620 173.982 174.600 0.003 0.000 1.143 680 S CA -0.596 57.639 58.200 0.058 0.000 1.080 680 S CB -0.804 62.466 63.200 0.117 0.000 1.081 680 S HN 0.478 nan 8.310 nan 0.000 0.522 681 I N 2.040 122.595 120.570 -0.025 0.000 2.797 681 I HA 0.702 4.873 4.170 0.001 0.000 0.307 681 I C -0.607 175.458 176.117 -0.088 0.000 1.033 681 I CA -0.803 60.423 61.300 -0.124 0.000 1.071 681 I CB 2.456 40.422 38.000 -0.056 0.000 1.255 681 I HN 0.212 nan 8.210 nan 0.000 0.445 682 T N 2.272 116.752 114.554 -0.124 0.000 2.864 682 T HA 0.206 4.556 4.350 0.001 0.000 0.299 682 T C -0.837 173.885 174.700 0.037 0.000 1.011 682 T CA -0.306 61.800 62.100 0.010 0.000 0.975 682 T CB 0.640 69.561 68.868 0.089 0.000 0.962 682 T HN 0.697 nan 8.240 nan 0.000 0.448 683 D N 2.499 122.915 120.400 0.026 0.000 2.312 683 D HA 0.153 4.794 4.640 0.001 0.000 0.252 683 D C -0.598 175.739 176.300 0.062 0.000 1.150 683 D CA -0.384 53.626 54.000 0.016 0.000 0.870 683 D CB 0.719 41.530 40.800 0.019 0.000 1.153 683 D HN 0.426 nan 8.370 nan 0.000 0.457 684 c N 5.335 123.961 118.600 0.043 0.000 2.271 684 c HA 0.522 5.093 4.570 0.001 0.000 0.323 684 c C 0.469 174.603 174.090 0.073 0.000 1.245 684 c CA -0.809 55.551 56.329 0.053 0.000 1.548 684 c CB -0.234 42.261 42.510 -0.026 0.000 2.214 684 c HN 0.555 nan 8.230 nan 0.000 0.477 685 R N 1.509 122.114 120.500 0.176 0.000 2.637 685 R HA 0.391 4.732 4.340 0.001 0.000 0.291 685 R C -0.230 176.275 176.300 0.342 0.000 0.963 685 R CA -0.385 55.842 56.100 0.211 0.000 0.901 685 R CB 1.141 31.515 30.300 0.124 0.000 1.160 685 R HN 0.818 nan 8.270 nan 0.000 0.457 686 E N 1.946 122.329 120.200 0.305 0.000 2.324 686 E HA 0.009 4.359 4.350 0.001 0.000 0.271 686 E C -0.014 176.591 176.600 0.009 0.000 1.028 686 E CA -0.246 56.204 56.400 0.084 0.000 0.890 686 E CB 0.829 30.551 29.700 0.037 0.000 1.004 686 E HN 0.651 nan 8.360 nan 0.000 0.431 687 T N 1.073 115.591 114.554 -0.060 0.000 2.750 687 T HA 0.171 4.522 4.350 0.001 0.000 0.351 687 T C 1.146 175.826 174.700 -0.033 0.000 1.082 687 T CA 0.106 62.189 62.100 -0.029 0.000 1.022 687 T CB 0.847 69.694 68.868 -0.036 0.000 1.249 687 T HN 0.492 nan 8.240 nan 0.000 0.520 688 G N -0.430 108.357 108.800 -0.022 0.000 2.608 688 G HA2 0.011 3.972 3.960 0.001 0.000 0.210 688 G HA3 0.011 3.972 3.960 0.001 0.000 0.210 688 G C 1.911 176.795 174.900 -0.027 0.000 1.139 688 G CA 0.737 45.826 45.100 -0.017 0.000 0.812 688 G HN 0.932 nan 8.290 nan 0.000 0.529 689 S N 0.475 116.156 115.700 -0.033 0.000 2.399 689 S HA -0.009 4.462 4.470 0.001 0.000 0.231 689 S C 1.579 176.147 174.600 -0.053 0.000 1.022 689 S CA 1.059 59.237 58.200 -0.036 0.000 0.983 689 S CB -0.519 62.661 63.200 -0.035 0.000 0.803 689 S HN 0.262 nan 8.310 nan 0.000 0.480 690 S N 1.534 117.183 115.700 -0.084 0.000 2.558 690 S HA 0.292 4.763 4.470 0.001 0.000 0.291 690 S C -0.478 174.079 174.600 -0.071 0.000 1.306 690 S CA -0.040 58.089 58.200 -0.119 0.000 1.056 690 S CB -0.010 63.053 63.200 -0.229 0.000 0.836 690 S HN 0.598 nan 8.310 nan 0.000 0.504 691 K N 2.877 123.244 120.400 -0.054 0.000 2.587 691 K HA 0.120 4.441 4.320 0.001 0.000 0.256 691 K C -1.725 174.888 176.600 0.022 0.000 0.974 691 K CA -0.623 55.664 56.287 0.000 0.000 0.855 691 K CB 0.893 33.394 32.500 0.002 0.000 1.292 691 K HN 0.691 nan 8.250 nan 0.000 0.444 692 Y N 5.512 125.788 120.300 -0.040 0.000 2.810 692 Y HA -0.002 4.548 4.550 -0.000 0.000 0.332 692 Y C -1.385 174.504 175.900 -0.018 0.000 1.243 692 Y CA -0.317 57.769 58.100 -0.024 0.000 1.537 692 Y CB 0.762 39.215 38.460 -0.011 0.000 1.265 692 Y HN 0.481 nan 8.280 nan 0.000 0.572 693 P HA 0.111 nan 4.420 nan 0.000 0.263 693 P C -0.921 176.173 177.300 -0.342 0.000 1.448 693 P CA 0.148 62.694 63.100 -0.923 0.000 0.983 693 P CB 0.030 31.114 31.700 -1.026 0.000 1.481 694 N N 0.306 118.891 118.700 -0.192 0.000 2.719 694 N HA 0.177 4.918 4.740 0.001 0.000 0.243 694 N C -0.709 174.742 175.510 -0.099 0.000 1.104 694 N CA -0.417 52.562 53.050 -0.117 0.000 0.981 694 N CB 0.017 38.448 38.487 -0.092 0.000 1.290 694 N HN 0.050 nan 8.380 nan 0.000 0.513 695 c N 2.608 121.159 118.600 -0.082 0.000 2.482 695 c HA 0.589 5.159 4.570 0.001 0.000 0.378 695 c C 0.729 174.672 174.090 -0.246 0.000 1.284 695 c CA -0.733 55.502 56.329 -0.157 0.000 1.826 695 c CB -0.938 41.564 42.510 -0.015 0.000 2.473 695 c HN 0.601 nan 8.230 nan 0.000 0.562 696 A N 4.063 126.642 122.820 -0.402 0.000 2.318 696 A HA 0.831 5.152 4.320 0.001 0.000 0.317 696 A C -1.275 176.028 177.584 -0.467 0.000 1.159 696 A CA -0.308 51.555 52.037 -0.290 0.000 0.799 696 A CB 0.557 19.466 19.000 -0.152 0.000 1.194 696 A HN 0.809 nan 8.150 nan 0.000 0.479 697 Y N 0.626 120.940 120.300 0.023 0.000 2.545 697 Y HA 0.515 5.066 4.550 0.002 0.000 0.348 697 Y C 0.269 176.192 175.900 0.038 0.000 1.002 697 Y CA -0.928 57.193 58.100 0.035 0.000 1.039 697 Y CB 2.203 40.691 38.460 0.047 0.000 1.271 697 Y HN 0.711 nan 8.280 nan 0.000 0.467 698 K N 0.070 120.604 120.400 0.224 0.000 2.213 698 K HA 0.570 4.891 4.320 0.001 0.000 0.270 698 K C -0.988 175.701 176.600 0.148 0.000 1.002 698 K CA -0.615 55.757 56.287 0.142 0.000 0.868 698 K CB 1.192 33.751 32.500 0.098 0.000 1.093 698 K HN 0.489 nan 8.250 nan 0.000 0.454 699 T N 3.095 117.726 114.554 0.128 0.000 2.761 699 T HA 0.154 4.504 4.350 0.001 0.000 0.296 699 T C -0.559 174.190 174.700 0.083 0.000 0.934 699 T CA -0.263 61.912 62.100 0.125 0.000 1.091 699 T CB 0.612 69.562 68.868 0.138 0.000 0.896 699 T HN 0.627 nan 8.240 nan 0.000 0.515 700 T N 4.013 118.611 114.554 0.074 0.000 2.977 700 T HA 0.295 4.646 4.350 0.001 0.000 0.346 700 T C -0.117 174.604 174.700 0.035 0.000 1.140 700 T CA -0.812 61.318 62.100 0.048 0.000 1.040 700 T CB 1.101 69.998 68.868 0.048 0.000 1.046 700 T HN 0.399 nan 8.240 nan 0.000 0.494 701 Q N 2.226 122.038 119.800 0.020 0.000 2.373 701 Q HA 0.659 5.000 4.340 0.001 0.000 0.255 701 Q C -0.557 175.450 176.000 0.012 0.000 0.980 701 Q CA 0.089 55.898 55.803 0.010 0.000 0.882 701 Q CB 0.591 29.324 28.738 -0.008 0.000 1.249 701 Q HN 0.922 nan 8.270 nan 0.000 0.438 702 A N 3.351 126.178 122.820 0.012 0.000 2.586 702 A HA 0.602 4.922 4.320 0.001 0.000 0.291 702 A C -1.553 176.033 177.584 0.005 0.000 1.062 702 A CA -0.893 51.149 52.037 0.008 0.000 0.666 702 A CB 1.271 20.278 19.000 0.012 0.000 1.281 702 A HN 0.763 nan 8.150 nan 0.000 0.421 703 N N 0.876 119.572 118.700 -0.007 0.000 2.626 703 N HA 0.507 5.248 4.740 0.001 0.000 0.249 703 N C -0.830 174.646 175.510 -0.058 0.000 1.021 703 N CA -0.425 52.610 53.050 -0.024 0.000 0.886 703 N CB 1.139 39.611 38.487 -0.026 0.000 1.149 703 N HN 0.532 nan 8.380 nan 0.000 0.517 704 K N 0.380 120.747 120.400 -0.056 0.000 2.439 704 K HA 0.426 4.746 4.320 0.001 0.000 0.260 704 K C -0.754 175.777 176.600 -0.115 0.000 1.032 704 K CA -0.832 55.397 56.287 -0.097 0.000 0.882 704 K CB 1.199 33.703 32.500 0.006 0.000 1.420 704 K HN 0.408 nan 8.250 nan 0.000 0.455 705 H N 1.462 120.561 119.070 0.048 0.000 2.722 705 H HA 0.238 4.794 4.556 0.001 0.000 0.328 705 H C 0.223 175.566 175.328 0.024 0.000 1.067 705 H CA -0.138 55.932 56.048 0.036 0.000 1.447 705 H CB 0.524 30.302 29.762 0.028 0.000 1.469 705 H HN 0.453 nan 8.280 nan 0.000 0.544 706 I N 0.924 121.565 120.570 0.119 0.000 2.392 706 I HA 0.431 4.601 4.170 0.001 0.000 0.295 706 I C -0.233 175.792 176.117 -0.154 0.000 0.985 706 I CA -0.674 60.621 61.300 -0.008 0.000 1.221 706 I CB 1.120 39.153 38.000 0.055 0.000 1.366 706 I HN 0.292 nan 8.210 nan 0.000 0.467 707 I N 6.988 127.358 120.570 -0.333 0.000 2.339 707 I HA 0.446 4.617 4.170 0.001 0.000 0.290 707 I C -0.121 175.706 176.117 -0.484 0.000 0.994 707 I CA -0.879 60.239 61.300 -0.302 0.000 1.191 707 I CB 1.726 39.600 38.000 -0.210 0.000 1.343 707 I HN 0.548 nan 8.210 nan 0.000 0.458 708 V N 2.833 122.554 119.914 -0.321 0.000 2.960 708 V HA 0.905 5.026 4.120 0.001 0.000 0.315 708 V C -0.076 175.932 176.094 -0.144 0.000 1.087 708 V CA -0.838 61.270 62.300 -0.320 0.000 0.982 708 V CB 1.748 33.373 31.823 -0.331 0.000 1.039 708 V HN 0.733 nan 8.190 nan 0.000 0.437 709 A N 1.563 124.338 122.820 -0.076 0.000 2.276 709 A HA 0.756 5.076 4.320 0.001 0.000 0.316 709 A C -0.191 177.314 177.584 -0.132 0.000 1.229 709 A CA -0.323 51.713 52.037 -0.001 0.000 0.851 709 A CB 0.353 19.426 19.000 0.122 0.000 1.165 709 A HN 1.083 nan 8.150 nan 0.000 0.513 710 c N 1.764 120.273 118.600 -0.151 0.000 2.493 710 c HA 0.932 5.502 4.570 0.001 0.000 0.326 710 c C -0.028 173.779 174.090 -0.471 0.000 1.200 710 c CA -0.285 55.743 56.329 -0.501 0.000 1.739 710 c CB 0.965 42.963 42.510 -0.854 0.000 2.300 710 c HN 1.042 nan 8.230 nan 0.000 0.500 711 E N 0.894 120.784 120.200 -0.517 0.000 2.417 711 E HA 0.542 4.893 4.350 0.001 0.000 0.280 711 E C -0.277 176.327 176.600 0.007 0.000 1.112 711 E CA -0.104 56.250 56.400 -0.077 0.000 0.863 711 E CB 0.771 30.479 29.700 0.014 0.000 1.346 711 E HN 1.684 nan 8.360 nan 0.000 0.443 712 G N 1.098 109.983 108.800 0.141 0.000 2.681 712 G HA2 -0.049 3.911 3.960 0.001 0.000 0.220 712 G HA3 -0.049 3.911 3.960 0.001 0.000 0.220 712 G C -0.962 174.024 174.900 0.143 0.000 1.353 712 G CA -0.087 45.072 45.100 0.099 0.000 0.872 712 G HN 1.033 nan 8.290 nan 0.000 0.557 713 N N 0.646 119.394 118.700 0.081 0.000 2.542 713 N HA 0.574 5.314 4.740 0.001 0.000 0.288 713 N C -1.931 173.603 175.510 0.040 0.000 1.115 713 N CA -0.771 52.321 53.050 0.070 0.000 0.924 713 N CB 1.307 39.822 38.487 0.046 0.000 1.526 713 N HN 0.731 nan 8.380 nan 0.000 0.515 714 P HA 0.048 nan 4.420 nan 0.000 0.267 714 P C -0.906 176.442 177.300 0.080 0.000 1.200 714 P CA 0.020 63.149 63.100 0.048 0.000 0.772 714 P CB 0.331 32.046 31.700 0.025 0.000 0.855 715 Y N 3.079 123.341 120.300 -0.064 0.000 2.640 715 Y HA 0.288 4.839 4.550 0.001 0.000 0.355 715 Y C 0.249 176.081 175.900 -0.113 0.000 1.088 715 Y CA -0.416 57.631 58.100 -0.087 0.000 1.443 715 Y CB -0.414 37.980 38.460 -0.110 0.000 1.224 715 Y HN 0.204 nan 8.280 nan 0.000 0.516 716 V N 3.932 123.678 119.914 -0.279 0.000 3.046 716 V HA 0.742 4.863 4.120 0.001 0.000 0.316 716 V C -2.818 173.009 176.094 -0.446 0.000 1.104 716 V CA -3.435 58.681 62.300 -0.306 0.000 1.006 716 V CB 1.827 33.556 31.823 -0.157 0.000 1.058 716 V HN 0.431 nan 8.190 nan 0.000 0.440 717 P HA 0.258 nan 4.420 nan 0.000 0.268 717 P C 0.456 177.336 177.300 -0.701 0.000 1.204 717 P CA 0.244 62.877 63.100 -0.779 0.000 0.768 717 P CB 0.901 31.827 31.700 -1.290 0.000 0.842 718 V N -0.355 119.303 119.914 -0.426 0.000 3.485 718 V HA 0.354 4.474 4.120 0.001 0.000 0.280 718 V C 0.116 176.304 176.094 0.156 0.000 1.495 718 V CA 0.251 62.493 62.300 -0.096 0.000 1.018 718 V CB -0.923 30.878 31.823 -0.036 0.000 0.818 718 V HN 0.642 nan 8.190 nan 0.000 0.436 719 H N -0.544 118.506 119.070 -0.033 0.000 3.029 719 H HA 0.570 5.127 4.556 0.001 0.000 0.358 719 H C -1.974 173.410 175.328 0.093 0.000 1.129 719 H CA -0.807 55.324 56.048 0.139 0.000 1.230 719 H CB 1.822 31.618 29.762 0.055 0.000 1.827 719 H HN 0.088 nan 8.280 nan 0.000 0.530 720 F N 4.721 124.329 119.950 -0.571 0.000 2.413 720 F HA 0.199 4.726 4.527 0.001 0.000 0.359 720 F C 0.448 175.729 175.800 -0.865 0.000 1.122 720 F CA 0.027 57.648 58.000 -0.631 0.000 1.160 720 F CB 0.828 39.228 39.000 -1.000 0.000 1.146 720 F HN 0.822 nan 8.300 nan 0.000 0.514 721 D N 3.648 123.526 120.400 -0.870 0.000 2.355 721 D HA 0.363 5.003 4.640 0.001 0.000 0.233 721 D C -0.184 176.001 176.300 -0.192 0.000 0.997 721 D CA 1.086 54.859 54.000 -0.379 0.000 0.920 721 D CB 0.398 41.131 40.800 -0.111 0.000 1.063 721 D HN 0.541 nan 8.370 nan 0.000 0.465 722 A N -1.045 121.582 122.820 -0.321 0.000 2.588 722 A HA 0.651 4.972 4.320 0.001 0.000 0.290 722 A C -1.281 176.260 177.584 -0.071 0.000 1.136 722 A CA -0.250 51.742 52.037 -0.075 0.000 0.681 722 A CB 1.390 20.369 19.000 -0.036 0.000 1.282 722 A HN 0.219 nan 8.150 nan 0.000 0.421 723 S N -0.459 115.303 115.700 0.103 0.000 2.521 723 S HA 0.797 5.267 4.470 0.001 0.000 0.295 723 S C -0.802 173.853 174.600 0.092 0.000 1.098 723 S CA -0.260 58.017 58.200 0.129 0.000 0.999 723 S CB 1.231 64.559 63.200 0.213 0.000 1.034 723 S HN 2.195 nan 8.310 nan 0.000 0.483 724 V N 0.000 119.979 119.914 0.108 0.000 2.409 724 V HA 0.000 4.121 4.120 0.001 0.000 0.244 724 V CA 0.000 62.368 62.300 0.114 0.000 1.235 724 V CB 0.000 31.877 31.823 0.090 0.000 1.184 724 V HN 0.000 nan 8.190 nan 0.000 0.556