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 2i7s_1_D DATA FIRST_RESID 601 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGHLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 601 A C 0.000 177.573 177.584 -0.018 0.000 1.274 601 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 601 A CB 0.000 19.000 19.000 0.001 0.000 0.831 602 Q N -0.071 119.727 119.800 -0.003 0.000 2.390 602 Q HA 0.528 4.868 4.340 -0.000 0.000 0.249 602 Q C -0.695 175.316 176.000 0.018 0.000 0.996 602 Q CA 0.020 55.816 55.803 -0.011 0.000 0.899 602 Q CB 0.532 29.277 28.738 0.012 0.000 1.216 602 Q HN 0.669 nan 8.270 nan 0.000 0.465 603 c N 2.566 121.121 118.600 -0.074 0.000 2.638 603 c HA 0.572 5.142 4.570 -0.000 0.000 0.282 603 c C -0.096 173.639 174.090 -0.592 0.000 1.473 603 c CA -0.266 56.003 56.329 -0.099 0.000 1.781 603 c CB -1.482 40.983 42.510 -0.075 0.000 2.780 603 c HN 0.779 nan 8.230 nan 0.000 0.531 604 S N -0.679 114.627 115.700 -0.657 0.000 2.588 604 S HA 0.805 5.275 4.470 -0.000 0.000 0.269 604 S C -1.636 172.612 174.600 -0.586 0.000 1.157 604 S CA -0.514 57.132 58.200 -0.923 0.000 0.824 604 S CB 1.813 64.687 63.200 -0.543 0.000 1.126 604 S HN 0.284 nan 8.310 nan 0.000 0.464 605 V N 1.004 120.585 119.914 -0.554 0.000 2.932 605 V HA 0.577 4.697 4.120 -0.000 0.000 0.307 605 V C -2.069 173.848 176.094 -0.296 0.000 1.147 605 V CA -0.595 61.532 62.300 -0.288 0.000 0.951 605 V CB 2.233 33.982 31.823 -0.124 0.000 1.031 605 V HN 1.092 nan 8.190 nan 0.000 0.426 606 D N 6.003 126.282 120.400 -0.201 0.000 2.232 606 D HA 0.568 5.208 4.640 -0.000 0.000 0.242 606 D C -0.580 175.620 176.300 -0.165 0.000 1.093 606 D CA -0.174 53.718 54.000 -0.181 0.000 0.845 606 D CB 1.343 42.073 40.800 -0.118 0.000 1.124 606 D HN 0.316 nan 8.370 nan 0.000 0.467 607 I N 2.493 122.949 120.570 -0.189 0.000 2.433 607 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 607 I C -0.287 175.824 176.117 -0.009 0.000 1.001 607 I CA -0.817 60.391 61.300 -0.154 0.000 1.119 607 I CB 1.496 39.293 38.000 -0.338 0.000 1.289 607 I HN 0.372 nan 8.210 nan 0.000 0.438 608 Q N 3.781 123.629 119.800 0.081 0.000 2.394 608 Q HA 0.788 5.128 4.340 -0.000 0.000 0.273 608 Q C -0.171 175.953 176.000 0.206 0.000 1.089 608 Q CA -0.856 55.026 55.803 0.131 0.000 0.812 608 Q CB 2.706 31.495 28.738 0.085 0.000 1.353 608 Q HN 0.795 nan 8.270 nan 0.000 0.438 609 G N 1.250 110.112 108.800 0.104 0.000 2.590 609 G HA2 0.533 4.493 3.960 -0.000 0.000 0.310 609 G HA3 0.533 4.493 3.960 -0.000 0.000 0.310 609 G C -1.008 173.725 174.900 -0.278 0.000 1.347 609 G CA -0.529 44.454 45.100 -0.195 0.000 0.963 609 G HN 0.617 nan 8.290 nan 0.000 0.494 610 N N 0.155 118.727 118.700 -0.214 0.000 2.776 610 N HA 0.318 5.058 4.740 -0.000 0.000 0.319 610 N C 0.038 175.547 175.510 -0.002 0.000 1.316 610 N CA -0.870 52.130 53.050 -0.084 0.000 0.890 610 N CB 0.837 39.315 38.487 -0.015 0.000 1.165 610 N HN 0.154 nan 8.380 nan 0.000 0.596 611 D N -1.267 119.176 120.400 0.072 0.000 2.355 611 D HA -0.001 4.639 4.640 -0.000 0.000 0.218 611 D C 0.184 176.479 176.300 -0.008 0.000 1.004 611 D CA 0.807 54.850 54.000 0.072 0.000 0.880 611 D CB 0.006 40.849 40.800 0.073 0.000 0.911 611 D HN 0.459 nan 8.370 nan 0.000 0.528 612 Q N -0.547 119.230 119.800 -0.038 0.000 2.204 612 Q HA 0.325 4.665 4.340 -0.000 0.000 0.209 612 Q C 0.214 176.134 176.000 -0.134 0.000 0.861 612 Q CA -0.226 55.537 55.803 -0.067 0.000 0.971 612 Q CB 0.034 28.746 28.738 -0.044 0.000 1.095 612 Q HN 0.083 nan 8.270 nan 0.000 0.486 613 M N 0.489 119.967 119.600 -0.203 0.000 2.298 613 M HA -0.296 4.184 4.480 -0.000 0.000 0.196 613 M C -1.131 174.959 176.300 -0.350 0.000 0.531 613 M CA 0.823 55.900 55.300 -0.371 0.000 0.459 613 M CB -1.144 31.209 32.600 -0.412 0.000 1.279 613 M HN 0.233 nan 8.290 nan 0.000 0.915 614 Q N -0.309 119.303 119.800 -0.313 0.000 2.330 614 Q HA 0.623 4.963 4.340 -0.000 0.000 0.269 614 Q C -0.650 175.234 176.000 -0.193 0.000 1.022 614 Q CA -0.751 54.929 55.803 -0.205 0.000 0.796 614 Q CB 1.698 30.389 28.738 -0.079 0.000 1.271 614 Q HN 0.181 nan 8.270 nan 0.000 0.450 615 F N 1.962 121.873 119.950 -0.065 0.000 2.406 615 F HA 0.079 4.606 4.527 -0.000 0.000 0.327 615 F C 1.626 177.452 175.800 0.043 0.000 1.153 615 F CA -0.656 57.354 58.000 0.016 0.000 1.218 615 F CB 0.566 39.670 39.000 0.175 0.000 1.215 615 F HN 0.598 nan 8.300 nan 0.000 0.570 616 N N -0.680 118.186 118.700 0.277 0.000 2.398 616 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 616 N C -0.037 175.563 175.510 0.151 0.000 1.122 616 N CA 0.344 53.487 53.050 0.155 0.000 0.866 616 N CB 0.339 38.885 38.487 0.099 0.000 0.970 616 N HN 0.502 nan 8.380 nan 0.000 0.462 617 T N 0.279 114.964 114.554 0.219 0.000 2.942 617 T HA 0.251 4.601 4.350 -0.000 0.000 0.327 617 T C -1.103 173.823 174.700 0.377 0.000 1.360 617 T CA -0.724 61.513 62.100 0.227 0.000 1.055 617 T CB 0.929 69.894 68.868 0.161 0.000 1.261 617 T HN 0.252 nan 8.240 nan 0.000 0.485 618 N N 1.682 120.575 118.700 0.320 0.000 2.235 618 N HA 0.463 5.203 4.740 -0.000 0.000 0.231 618 N C -0.467 175.255 175.510 0.354 0.000 1.177 618 N CA -0.261 52.971 53.050 0.304 0.000 0.874 618 N CB 0.942 39.523 38.487 0.156 0.000 1.097 618 N HN 0.687 nan 8.380 nan 0.000 0.518 619 A N 0.399 123.474 122.820 0.425 0.000 2.488 619 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 619 A C -1.411 176.355 177.584 0.303 0.000 1.045 619 A CA -0.643 51.620 52.037 0.377 0.000 0.703 619 A CB 1.085 20.226 19.000 0.235 0.000 1.271 619 A HN 0.182 nan 8.150 nan 0.000 0.400 620 I N 1.119 121.867 120.570 0.297 0.000 2.498 620 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 620 I C -0.092 176.079 176.117 0.089 0.000 1.032 620 I CA -0.443 60.938 61.300 0.135 0.000 1.073 620 I CB 2.626 40.648 38.000 0.037 0.000 1.251 620 I HN 0.577 nan 8.210 nan 0.000 0.426 621 T N 5.445 120.021 114.554 0.036 0.000 2.797 621 T HA 0.559 4.909 4.350 -0.000 0.000 0.279 621 T C -0.784 173.840 174.700 -0.126 0.000 0.991 621 T CA -0.373 61.721 62.100 -0.009 0.000 0.979 621 T CB 1.110 69.996 68.868 0.030 0.000 0.943 621 T HN 0.213 nan 8.240 nan 0.000 0.444 622 V N 5.466 125.249 119.914 -0.218 0.000 2.370 622 V HA 0.320 4.440 4.120 -0.000 0.000 0.283 622 V C 0.387 176.416 176.094 -0.109 0.000 1.023 622 V CA -0.997 61.092 62.300 -0.351 0.000 0.857 622 V CB 1.576 33.073 31.823 -0.543 0.000 0.985 622 V HN 0.834 nan 8.190 nan 0.000 0.443 623 D N 3.445 123.832 120.400 -0.022 0.000 2.425 623 D HA 0.038 4.678 4.640 -0.000 0.000 0.247 623 D C 0.941 177.242 176.300 0.002 0.000 1.147 623 D CA 0.048 54.054 54.000 0.009 0.000 0.879 623 D CB 1.260 42.081 40.800 0.035 0.000 1.179 623 D HN 0.553 nan 8.370 nan 0.000 0.456 624 K N 1.356 121.759 120.400 0.005 0.000 2.442 624 K HA -0.098 4.222 4.320 -0.000 0.000 0.198 624 K C 1.657 178.263 176.600 0.009 0.000 1.042 624 K CA 0.912 57.203 56.287 0.007 0.000 0.958 624 K CB 0.159 32.667 32.500 0.014 0.000 0.766 624 K HN 0.330 nan 8.250 nan 0.000 0.474 625 S N -1.068 114.638 115.700 0.010 0.000 2.501 625 S HA 0.047 4.517 4.470 -0.000 0.000 0.220 625 S C 0.674 175.277 174.600 0.005 0.000 0.997 625 S CA -0.447 57.757 58.200 0.008 0.000 0.919 625 S CB -0.410 62.794 63.200 0.007 0.000 0.778 625 S HN 0.176 nan 8.310 nan 0.000 0.523 626 c N 3.213 121.819 118.600 0.010 0.000 2.634 626 c HA 0.255 4.825 4.570 -0.000 0.000 0.418 626 c C 1.892 175.978 174.090 -0.006 0.000 1.373 626 c CA -0.219 56.114 56.329 0.008 0.000 1.756 626 c CB -0.015 42.523 42.510 0.046 0.000 2.589 626 c HN 0.666 nan 8.230 nan 0.000 0.602 627 K N 1.632 122.021 120.400 -0.018 0.000 2.076 627 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 627 K C 0.582 177.157 176.600 -0.042 0.000 1.051 627 K CA 1.289 57.563 56.287 -0.021 0.000 0.949 627 K CB 0.170 32.658 32.500 -0.021 0.000 0.726 627 K HN 0.766 nan 8.250 nan 0.000 0.443 628 Q N -0.889 118.868 119.800 -0.071 0.000 2.451 628 Q HA 0.336 4.676 4.340 -0.000 0.000 0.281 628 Q C -1.741 174.156 176.000 -0.171 0.000 1.099 628 Q CA -0.869 54.852 55.803 -0.138 0.000 0.806 628 Q CB 2.226 30.888 28.738 -0.126 0.000 1.419 628 Q HN 0.034 nan 8.270 nan 0.000 0.427 629 F N 0.224 119.830 119.950 -0.573 0.000 2.556 629 F HA 0.485 5.012 4.527 -0.000 0.000 0.314 629 F C -0.949 174.513 175.800 -0.563 0.000 1.106 629 F CA -0.232 57.413 58.000 -0.592 0.000 0.911 629 F CB 2.165 40.719 39.000 -0.743 0.000 1.190 629 F HN 0.326 nan 8.300 nan 0.000 0.448 630 T N 5.212 119.189 114.554 -0.962 0.000 2.807 630 T HA 0.589 4.939 4.350 -0.000 0.000 0.279 630 T C -1.183 173.082 174.700 -0.725 0.000 0.993 630 T CA -0.513 61.208 62.100 -0.631 0.000 0.970 630 T CB 1.570 70.163 68.868 -0.458 0.000 0.950 630 T HN 0.328 nan 8.240 nan 0.000 0.441 631 V N 5.008 124.616 119.914 -0.510 0.000 2.384 631 V HA 0.414 4.534 4.120 -0.000 0.000 0.287 631 V C -0.267 175.573 176.094 -0.423 0.000 1.020 631 V CA -1.060 60.868 62.300 -0.620 0.000 0.850 631 V CB 1.446 32.606 31.823 -1.104 0.000 0.987 631 V HN 0.771 nan 8.190 nan 0.000 0.436 632 N N 4.564 123.050 118.700 -0.357 0.000 2.485 632 N HA 0.375 5.115 4.740 -0.000 0.000 0.243 632 N C -0.826 174.577 175.510 -0.178 0.000 0.987 632 N CA -0.438 52.480 53.050 -0.219 0.000 0.940 632 N CB 2.190 40.573 38.487 -0.175 0.000 1.122 632 N HN 0.491 nan 8.380 nan 0.000 0.509 633 L N 2.484 123.642 121.223 -0.107 0.000 2.276 633 L HA 0.405 4.745 4.340 -0.000 0.000 0.286 633 L C 0.244 177.148 176.870 0.057 0.000 1.061 633 L CA -0.025 54.808 54.840 -0.011 0.000 0.807 633 L CB 0.690 42.796 42.059 0.079 0.000 1.177 633 L HN 0.547 nan 8.230 nan 0.000 0.429 634 S N 2.972 118.726 115.700 0.090 0.000 2.704 634 S HA 0.606 5.076 4.470 -0.000 0.000 0.296 634 S C -0.964 173.766 174.600 0.217 0.000 1.138 634 S CA -0.694 57.584 58.200 0.130 0.000 0.875 634 S CB 1.601 64.850 63.200 0.081 0.000 1.151 634 S HN 0.734 nan 8.310 nan 0.000 0.500 635 H N 1.831 120.965 119.070 0.107 0.000 3.108 635 H HA 0.523 5.079 4.556 0.000 0.000 0.301 635 H C -3.055 172.321 175.328 0.080 0.000 1.139 635 H CA -1.772 54.355 56.048 0.131 0.000 1.552 635 H CB 1.402 31.240 29.762 0.127 0.000 1.663 635 H HN 0.529 nan 8.280 nan 0.000 0.517 636 P HA 0.429 nan 4.420 nan 0.000 0.279 636 P C 0.177 177.633 177.300 0.260 0.000 1.282 636 P CA 0.425 63.643 63.100 0.195 0.000 0.788 636 P CB 1.186 32.955 31.700 0.115 0.000 1.139 637 G N 0.494 109.378 108.800 0.140 0.000 2.707 637 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 637 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 637 G C 0.089 175.025 174.900 0.061 0.000 1.315 637 G CA -0.320 44.862 45.100 0.136 0.000 0.832 637 G HN 0.548 nan 8.290 nan 0.000 0.573 638 N N -0.841 117.874 118.700 0.025 0.000 2.227 638 N HA 0.133 4.873 4.740 -0.000 0.000 0.196 638 N C 0.918 176.384 175.510 -0.075 0.000 1.142 638 N CA 0.143 53.175 53.050 -0.031 0.000 0.887 638 N CB 0.490 38.972 38.487 -0.008 0.000 1.022 638 N HN 0.514 nan 8.380 nan 0.000 0.500 639 L N 2.906 124.081 121.223 -0.079 0.000 2.350 639 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 639 L C -1.931 174.831 176.870 -0.182 0.000 1.099 639 L CA -1.605 53.180 54.840 -0.092 0.000 0.808 639 L CB 0.922 42.956 42.059 -0.043 0.000 1.149 639 L HN -0.128 nan 8.230 nan 0.000 0.442 640 P HA 0.080 nan 4.420 nan 0.000 0.274 640 P C -0.322 176.920 177.300 -0.097 0.000 1.256 640 P CA -0.616 62.418 63.100 -0.111 0.000 0.795 640 P CB 0.668 32.339 31.700 -0.049 0.000 1.038 641 K N 1.335 121.704 120.400 -0.052 0.000 2.217 641 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 641 K C 1.138 177.814 176.600 0.127 0.000 1.051 641 K CA 1.520 57.810 56.287 0.005 0.000 0.952 641 K CB -0.693 31.845 32.500 0.063 0.000 0.736 641 K HN 0.263 nan 8.250 nan 0.000 0.453 642 N N 1.613 120.399 118.700 0.143 0.000 2.512 642 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 642 N C 1.538 177.245 175.510 0.329 0.000 1.073 642 N CA 1.512 54.719 53.050 0.262 0.000 0.911 642 N CB 0.082 38.661 38.487 0.154 0.000 0.964 642 N HN 0.351 nan 8.380 nan 0.000 0.447 643 V N -5.312 114.677 119.914 0.125 0.000 3.562 643 V HA 0.437 4.557 4.120 -0.000 0.000 0.270 643 V C 0.924 176.872 176.094 -0.243 0.000 1.418 643 V CA 0.001 62.351 62.300 0.083 0.000 1.033 643 V CB 0.030 31.891 31.823 0.064 0.000 0.820 643 V HN 0.133 nan 8.190 nan 0.000 0.441 644 M N 2.340 121.699 119.600 -0.403 0.000 3.859 644 M HA 0.632 5.112 4.480 -0.000 0.000 0.494 644 M C 0.403 176.364 176.300 -0.565 0.000 1.804 644 M CA -0.435 54.598 55.300 -0.445 0.000 0.670 644 M CB 0.192 32.695 32.600 -0.163 0.000 1.466 644 M HN 0.325 nan 8.290 nan 0.000 0.548 645 G N 0.747 109.122 108.800 -0.709 0.000 2.441 645 G HA2 0.403 4.363 3.960 -0.000 0.000 0.243 645 G HA3 0.403 4.363 3.960 -0.000 0.000 0.243 645 G C -0.883 173.932 174.900 -0.142 0.000 1.281 645 G CA 0.027 44.987 45.100 -0.232 0.000 0.854 645 G HN 0.580 nan 8.290 nan 0.000 0.560 646 H N 0.787 119.997 119.070 0.234 0.000 2.679 646 H HA 0.360 4.916 4.556 0.000 0.000 0.360 646 H C -0.122 175.386 175.328 0.300 0.000 1.105 646 H CA -0.941 55.256 56.048 0.249 0.000 1.196 646 H CB 2.142 31.991 29.762 0.146 0.000 1.636 646 H HN 0.696 nan 8.280 nan 0.000 0.531 647 N N 0.590 119.570 118.700 0.467 0.000 2.545 647 N HA 0.273 5.013 4.740 -0.000 0.000 0.289 647 N C -1.417 174.387 175.510 0.489 0.000 1.279 647 N CA -0.985 52.305 53.050 0.400 0.000 0.824 647 N CB 1.737 40.404 38.487 0.301 0.000 1.395 647 N HN 0.605 nan 8.380 nan 0.000 0.526 648 W N 0.807 122.218 121.300 0.184 0.000 2.475 648 W HA 0.682 5.342 4.660 -0.000 0.000 0.320 648 W C -1.898 174.592 176.519 -0.049 0.000 1.022 648 W CA -0.558 56.839 57.345 0.086 0.000 1.240 648 W CB 1.105 30.548 29.460 -0.027 0.000 1.328 648 W HN 0.335 nan 8.180 nan 0.000 0.439 649 V N 7.675 127.189 119.914 -0.667 0.000 2.588 649 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 649 V C -1.062 174.257 176.094 -1.291 0.000 1.042 649 V CA -1.001 60.825 62.300 -0.790 0.000 0.877 649 V CB 1.520 32.916 31.823 -0.710 0.000 0.996 649 V HN 0.401 nan 8.190 nan 0.000 0.425 650 L N 5.126 125.824 121.223 -0.875 0.000 2.333 650 L HA 0.914 5.254 4.340 -0.000 0.000 0.280 650 L C 0.030 176.733 176.870 -0.278 0.000 1.004 650 L CA 0.531 54.968 54.840 -0.670 0.000 0.820 650 L CB 1.755 43.438 42.059 -0.626 0.000 1.247 650 L HN 0.911 nan 8.230 nan 0.000 0.416 651 S N 1.243 116.933 115.700 -0.016 0.000 2.671 651 S HA 0.718 5.188 4.470 -0.000 0.000 0.277 651 S C -0.298 174.441 174.600 0.232 0.000 1.165 651 S CA -0.172 58.111 58.200 0.138 0.000 0.822 651 S CB 1.014 64.350 63.200 0.227 0.000 1.150 651 S HN 0.871 nan 8.310 nan 0.000 0.479 652 T N -0.897 113.764 114.554 0.178 0.000 2.855 652 T HA 0.506 4.856 4.350 -0.000 0.000 0.314 652 T C 1.710 176.424 174.700 0.024 0.000 1.077 652 T CA -0.139 61.983 62.100 0.037 0.000 1.095 652 T CB 0.181 69.007 68.868 -0.070 0.000 0.987 652 T HN 1.359 nan 8.240 nan 0.000 0.546 653 A N 2.071 124.870 122.820 -0.034 0.000 1.892 653 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 653 A C 2.695 180.247 177.584 -0.054 0.000 1.188 653 A CA 2.165 54.182 52.037 -0.032 0.000 0.631 653 A CB -1.585 17.398 19.000 -0.027 0.000 0.822 653 A HN 1.329 nan 8.150 nan 0.000 0.447 654 A N -0.740 122.047 122.820 -0.055 0.000 1.969 654 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 654 A C 1.615 179.171 177.584 -0.046 0.000 1.169 654 A CA 1.781 53.787 52.037 -0.051 0.000 0.635 654 A CB -0.396 18.575 19.000 -0.048 0.000 0.810 654 A HN 0.441 nan 8.150 nan 0.000 0.445 655 D N -1.176 119.208 120.400 -0.027 0.000 2.349 655 D HA 0.020 4.660 4.640 -0.000 0.000 0.215 655 D C 1.653 177.930 176.300 -0.038 0.000 1.016 655 D CA 0.394 54.386 54.000 -0.013 0.000 0.870 655 D CB -0.065 40.752 40.800 0.028 0.000 0.917 655 D HN 0.576 nan 8.370 nan 0.000 0.524 656 M N 0.287 119.824 119.600 -0.106 0.000 2.086 656 M HA -0.273 4.207 4.480 -0.000 0.000 0.261 656 M C 2.060 178.135 176.300 -0.375 0.000 1.067 656 M CA 1.608 56.707 55.300 -0.334 0.000 1.116 656 M CB 0.181 32.470 32.600 -0.518 0.000 1.348 656 M HN -0.184 nan 8.290 nan 0.000 0.407 657 Q N 0.139 119.793 119.800 -0.244 0.000 2.119 657 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 657 Q C 1.828 177.752 176.000 -0.127 0.000 0.972 657 Q CA 2.227 57.913 55.803 -0.196 0.000 0.847 657 Q CB -0.806 27.849 28.738 -0.138 0.000 0.903 657 Q HN 0.630 nan 8.270 nan 0.000 0.433 658 G N -0.570 108.180 108.800 -0.084 0.000 2.408 658 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 658 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 658 G C 1.414 176.304 174.900 -0.016 0.000 1.150 658 G CA 0.874 45.950 45.100 -0.041 0.000 0.776 658 G HN 0.293 nan 8.290 nan 0.000 0.542 659 V N 0.534 120.448 119.914 -0.000 0.000 2.343 659 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 659 V C 3.002 179.141 176.094 0.075 0.000 1.051 659 V CA 1.480 63.827 62.300 0.078 0.000 1.036 659 V CB -0.397 31.552 31.823 0.209 0.000 0.654 659 V HN 0.242 nan 8.190 nan 0.000 0.451 660 V N -0.279 119.624 119.914 -0.019 0.000 2.295 660 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 660 V C 2.582 178.665 176.094 -0.018 0.000 1.049 660 V CA 2.684 64.971 62.300 -0.021 0.000 1.024 660 V CB -0.872 30.855 31.823 -0.160 0.000 0.648 660 V HN 0.600 nan 8.190 nan 0.000 0.447 661 T N -0.451 114.080 114.554 -0.039 0.000 2.777 661 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 661 T C 1.586 176.285 174.700 -0.003 0.000 1.040 661 T CA 1.629 63.711 62.100 -0.029 0.000 1.141 661 T CB -0.327 68.519 68.868 -0.036 0.000 0.868 661 T HN 0.469 nan 8.240 nan 0.000 0.444 662 D N 0.646 121.052 120.400 0.012 0.000 2.224 662 D HA 0.054 4.694 4.640 -0.000 0.000 0.205 662 D C 2.282 178.611 176.300 0.049 0.000 0.965 662 D CA 0.742 54.757 54.000 0.025 0.000 0.852 662 D CB -0.662 40.153 40.800 0.025 0.000 0.947 662 D HN 0.455 nan 8.370 nan 0.000 0.494 663 G N 1.102 109.945 108.800 0.072 0.000 2.421 663 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 663 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 663 G C 1.566 176.567 174.900 0.169 0.000 1.171 663 G CA 0.776 45.949 45.100 0.122 0.000 0.775 663 G HN 0.238 nan 8.290 nan 0.000 0.543 664 M N 0.998 120.656 119.600 0.097 0.000 2.108 664 M HA -0.018 4.462 4.480 -0.000 0.000 0.261 664 M C 2.696 179.069 176.300 0.121 0.000 1.066 664 M CA 1.964 57.316 55.300 0.087 0.000 1.107 664 M CB -0.137 32.426 32.600 -0.062 0.000 1.356 664 M HN 0.258 nan 8.290 nan 0.000 0.406 665 A N -0.418 122.437 122.820 0.059 0.000 1.972 665 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 665 A C 2.098 179.700 177.584 0.030 0.000 1.169 665 A CA 2.115 54.173 52.037 0.036 0.000 0.635 665 A CB -0.849 18.162 19.000 0.018 0.000 0.810 665 A HN 0.653 nan 8.150 nan 0.000 0.446 666 S N -1.156 114.567 115.700 0.037 0.000 2.402 666 S HA 0.354 4.824 4.470 -0.000 0.000 0.229 666 S C 1.199 175.758 174.600 -0.069 0.000 1.021 666 S CA 0.824 59.023 58.200 -0.002 0.000 0.974 666 S CB -0.578 62.629 63.200 0.012 0.000 0.800 666 S HN 1.797 nan 8.310 nan 0.000 0.484 667 G N 0.637 109.372 108.800 -0.109 0.000 2.707 667 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 667 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 667 G C 0.086 174.455 174.900 -0.885 0.000 1.315 667 G CA -0.264 44.617 45.100 -0.365 0.000 0.832 667 G HN 0.298 nan 8.290 nan 0.000 0.573 668 L N 0.365 120.952 121.223 -1.061 0.000 2.043 668 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 668 L C 2.637 179.257 176.870 -0.417 0.000 1.075 668 L CA 3.230 57.523 54.840 -0.912 0.000 0.752 668 L CB -0.484 41.361 42.059 -0.357 0.000 0.891 668 L HN 0.760 nan 8.230 nan 0.000 0.432 669 D N -1.408 118.831 120.400 -0.268 0.000 2.348 669 D HA -0.138 4.502 4.640 -0.000 0.000 0.216 669 D C 0.637 176.865 176.300 -0.119 0.000 0.970 669 D CA 0.517 54.431 54.000 -0.142 0.000 0.889 669 D CB -0.210 40.532 40.800 -0.097 0.000 0.912 669 D HN 0.360 nan 8.370 nan 0.000 0.524 670 K N 0.875 121.178 120.400 -0.162 0.000 2.618 670 K HA 0.105 4.425 4.320 -0.000 0.000 0.207 670 K C -0.348 176.209 176.600 -0.071 0.000 1.058 670 K CA -0.556 55.676 56.287 -0.092 0.000 1.086 670 K CB 0.372 32.829 32.500 -0.072 0.000 0.827 670 K HN -0.194 nan 8.250 nan 0.000 0.481 671 D N 0.267 120.613 120.400 -0.091 0.000 2.911 671 D HA -0.230 4.410 4.640 -0.000 0.000 0.227 671 D C -0.772 175.586 176.300 0.097 0.000 1.164 671 D CA 0.705 54.712 54.000 0.011 0.000 0.782 671 D CB -1.616 39.229 40.800 0.076 0.000 1.094 671 D HN 0.332 nan 8.370 nan 0.000 0.425 672 Y N -2.746 117.567 120.300 0.020 0.000 3.389 672 Y HA -0.266 4.284 4.550 0.000 0.000 0.213 672 Y C 0.205 176.123 175.900 0.030 0.000 1.272 672 Y CA 0.599 58.696 58.100 -0.005 0.000 1.444 672 Y CB -1.520 36.919 38.460 -0.034 0.000 1.445 672 Y HN 0.310 nan 8.280 nan 0.000 0.583 673 L N -0.002 121.293 121.223 0.120 0.000 2.431 673 L HA 0.371 4.711 4.340 -0.000 0.000 0.266 673 L C 0.213 177.119 176.870 0.061 0.000 0.978 673 L CA -1.138 53.763 54.840 0.102 0.000 0.822 673 L CB 2.100 44.215 42.059 0.094 0.000 1.310 673 L HN 0.023 nan 8.230 nan 0.000 0.409 674 K N 3.666 124.102 120.400 0.060 0.000 2.451 674 K HA 0.177 4.497 4.320 -0.000 0.000 0.280 674 K C -2.291 174.328 176.600 0.033 0.000 1.020 674 K CA -1.039 55.272 56.287 0.039 0.000 1.008 674 K CB 0.656 33.179 32.500 0.038 0.000 0.917 674 K HN 0.165 nan 8.250 nan 0.000 0.478 675 P HA -0.003 nan 4.420 nan 0.000 0.268 675 P C -1.175 176.138 177.300 0.022 0.000 1.204 675 P CA 0.252 63.364 63.100 0.020 0.000 0.768 675 P CB 0.434 32.141 31.700 0.012 0.000 0.842 676 D N -0.279 120.136 120.400 0.024 0.000 2.737 676 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 676 D C -0.041 176.274 176.300 0.025 0.000 1.155 676 D CA 1.057 55.072 54.000 0.024 0.000 0.667 676 D CB -1.348 39.464 40.800 0.020 0.000 1.060 676 D HN 0.446 nan 8.370 nan 0.000 0.427 677 D N 0.318 120.736 120.400 0.030 0.000 2.389 677 D HA 0.022 4.662 4.640 -0.000 0.000 0.263 677 D C 1.335 177.653 176.300 0.030 0.000 1.255 677 D CA 0.681 54.700 54.000 0.032 0.000 0.914 677 D CB 0.646 41.471 40.800 0.042 0.000 1.116 677 D HN 0.186 nan 8.370 nan 0.000 0.502 678 S N 3.913 119.630 115.700 0.027 0.000 2.469 678 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 678 S C 1.504 176.122 174.600 0.030 0.000 0.998 678 S CA 0.643 58.859 58.200 0.026 0.000 0.957 678 S CB 0.007 63.221 63.200 0.023 0.000 0.764 678 S HN 0.525 nan 8.310 nan 0.000 0.514 679 R N 0.271 120.792 120.500 0.035 0.000 2.276 679 R HA 0.275 4.615 4.340 -0.000 0.000 0.196 679 R C -0.315 176.012 176.300 0.045 0.000 0.961 679 R CA 0.109 56.235 56.100 0.043 0.000 1.024 679 R CB 0.105 30.434 30.300 0.048 0.000 0.940 679 R HN 0.280 nan 8.270 nan 0.000 0.480 680 V N 1.729 121.661 119.914 0.031 0.000 2.406 680 V HA 0.083 4.203 4.120 -0.000 0.000 0.272 680 V C 1.296 177.371 176.094 -0.031 0.000 1.043 680 V CA -0.009 62.291 62.300 0.001 0.000 0.915 680 V CB 1.356 33.182 31.823 0.005 0.000 0.988 680 V HN 0.170 nan 8.190 nan 0.000 0.466 681 I N 3.742 124.259 120.570 -0.088 0.000 2.500 681 I HA 0.176 4.346 4.170 -0.000 0.000 0.252 681 I C 1.056 177.067 176.117 -0.176 0.000 1.142 681 I CA 1.183 62.395 61.300 -0.146 0.000 1.451 681 I CB 0.148 37.993 38.000 -0.258 0.000 1.093 681 I HN 0.711 nan 8.210 nan 0.000 0.430 682 A N 0.670 123.384 122.820 -0.176 0.000 2.589 682 A HA 0.690 5.010 4.320 -0.000 0.000 0.296 682 A C -1.321 176.278 177.584 0.024 0.000 1.062 682 A CA -0.565 51.448 52.037 -0.040 0.000 0.686 682 A CB 1.275 20.246 19.000 -0.047 0.000 1.282 682 A HN 0.171 nan 8.150 nan 0.000 0.404 683 Q N 0.120 119.990 119.800 0.116 0.000 2.391 683 Q HA 0.716 5.056 4.340 -0.000 0.000 0.279 683 Q C -0.637 175.472 176.000 0.182 0.000 1.028 683 Q CA -0.494 55.382 55.803 0.122 0.000 0.836 683 Q CB 1.732 30.506 28.738 0.059 0.000 1.414 683 Q HN 1.011 nan 8.270 nan 0.000 0.397 684 T N -0.613 114.073 114.554 0.220 0.000 2.897 684 T HA 0.540 4.890 4.350 -0.000 0.000 0.278 684 T C -0.046 174.748 174.700 0.157 0.000 0.981 684 T CA -0.745 61.465 62.100 0.184 0.000 0.973 684 T CB 1.074 70.068 68.868 0.209 0.000 1.092 684 T HN 0.597 nan 8.240 nan 0.000 0.543 685 K N 0.112 120.591 120.400 0.133 0.000 2.149 685 K HA 0.469 4.789 4.320 -0.000 0.000 0.245 685 K C -0.290 176.411 176.600 0.169 0.000 1.024 685 K CA -0.824 55.539 56.287 0.126 0.000 0.899 685 K CB 0.129 32.686 32.500 0.095 0.000 1.038 685 K HN 0.447 nan 8.250 nan 0.000 0.496 686 L N 2.732 124.057 121.223 0.170 0.000 2.360 686 L HA 0.293 4.633 4.340 -0.000 0.000 0.276 686 L C -0.575 176.404 176.870 0.181 0.000 1.121 686 L CA 0.282 55.252 54.840 0.218 0.000 0.845 686 L CB -0.021 42.184 42.059 0.242 0.000 1.143 686 L HN 0.556 nan 8.230 nan 0.000 0.452 687 I N 1.608 122.300 120.570 0.204 0.000 2.846 687 I HA 0.993 5.163 4.170 -0.000 0.000 0.307 687 I C 0.108 176.310 176.117 0.141 0.000 1.053 687 I CA -0.629 60.768 61.300 0.160 0.000 1.050 687 I CB 2.017 40.125 38.000 0.180 0.000 1.239 687 I HN 0.592 nan 8.210 nan 0.000 0.439 688 G N 1.042 109.857 108.800 0.026 0.000 3.042 688 G HA2 0.431 4.391 3.960 -0.000 0.000 0.278 688 G HA3 0.431 4.391 3.960 -0.000 0.000 0.278 688 G C -0.979 173.656 174.900 -0.441 0.000 1.371 688 G CA -0.873 44.116 45.100 -0.185 0.000 1.009 688 G HN 0.761 nan 8.290 nan 0.000 0.523 689 S N -0.958 114.273 115.700 -0.782 0.000 2.810 689 S HA 0.321 4.791 4.470 -0.000 0.000 0.329 689 S C 1.713 176.191 174.600 -0.203 0.000 1.231 689 S CA 1.784 59.650 58.200 -0.557 0.000 1.042 689 S CB -0.442 62.556 63.200 -0.337 0.000 0.756 689 S HN 2.430 nan 8.310 nan 0.000 0.504 690 G N 3.454 112.202 108.800 -0.087 0.000 2.184 690 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 690 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 690 G C -0.045 174.856 174.900 0.002 0.000 0.975 690 G CA 0.657 45.746 45.100 -0.019 0.000 0.642 690 G HN 0.729 nan 8.290 nan 0.000 0.536 691 E N -0.176 120.030 120.200 0.009 0.000 2.267 691 E HA 0.667 5.017 4.350 -0.000 0.000 0.258 691 E C 0.273 176.914 176.600 0.068 0.000 1.074 691 E CA -0.459 55.960 56.400 0.033 0.000 0.915 691 E CB 1.139 30.856 29.700 0.028 0.000 1.186 691 E HN 0.490 nan 8.360 nan 0.000 0.439 692 K N 0.494 120.929 120.400 0.059 0.000 2.533 692 K HA 0.562 4.882 4.320 -0.000 0.000 0.272 692 K C -1.845 174.788 176.600 0.055 0.000 0.985 692 K CA -0.727 55.597 56.287 0.062 0.000 0.876 692 K CB 2.323 34.844 32.500 0.035 0.000 1.452 692 K HN 0.370 nan 8.250 nan 0.000 0.439 693 D N -0.242 120.187 120.400 0.049 0.000 2.663 693 D HA 0.423 5.063 4.640 -0.000 0.000 0.233 693 D C -1.653 174.651 176.300 0.007 0.000 1.240 693 D CA -0.215 53.808 54.000 0.038 0.000 0.774 693 D CB 2.570 43.412 40.800 0.070 0.000 1.443 693 D HN 0.575 nan 8.370 nan 0.000 0.441 694 S N 0.049 115.742 115.700 -0.010 0.000 2.638 694 S HA 0.840 5.310 4.470 -0.000 0.000 0.302 694 S C -1.340 173.251 174.600 -0.016 0.000 1.096 694 S CA -0.753 57.417 58.200 -0.051 0.000 0.953 694 S CB 2.010 65.162 63.200 -0.080 0.000 1.107 694 S HN 0.461 nan 8.310 nan 0.000 0.503 695 V N 1.557 121.448 119.914 -0.038 0.000 2.851 695 V HA 0.682 4.802 4.120 -0.000 0.000 0.307 695 V C -1.323 174.789 176.094 0.029 0.000 1.129 695 V CA -0.101 62.225 62.300 0.043 0.000 0.932 695 V CB 2.231 34.143 31.823 0.149 0.000 1.024 695 V HN 0.915 nan 8.190 nan 0.000 0.426 696 T N 7.613 122.198 114.554 0.051 0.000 2.807 696 T HA 0.757 5.107 4.350 -0.000 0.000 0.279 696 T C -0.848 173.932 174.700 0.135 0.000 0.993 696 T CA -0.116 61.982 62.100 -0.003 0.000 0.970 696 T CB 0.978 69.804 68.868 -0.070 0.000 0.950 696 T HN 0.712 nan 8.240 nan 0.000 0.441 697 F N -0.367 119.615 119.950 0.053 0.000 2.593 697 F HA 0.716 5.243 4.527 -0.000 0.000 0.320 697 F C -0.543 175.288 175.800 0.053 0.000 1.060 697 F CA -1.453 56.582 58.000 0.058 0.000 0.940 697 F CB 0.879 39.926 39.000 0.078 0.000 1.268 697 F HN 0.204 nan 8.300 nan 0.000 0.475 698 D N 1.656 122.177 120.400 0.201 0.000 2.383 698 D HA 0.140 4.780 4.640 -0.000 0.000 0.252 698 D C 1.198 177.600 176.300 0.170 0.000 1.166 698 D CA -0.035 54.027 54.000 0.104 0.000 0.879 698 D CB 2.174 43.030 40.800 0.094 0.000 1.164 698 D HN 0.481 nan 8.370 nan 0.000 0.462 699 V N 2.454 122.397 119.914 0.048 0.000 2.759 699 V HA -0.222 3.898 4.120 -0.000 0.000 0.256 699 V C 2.324 178.467 176.094 0.081 0.000 1.080 699 V CA 1.895 64.234 62.300 0.065 0.000 1.101 699 V CB -0.541 31.278 31.823 -0.006 0.000 0.698 699 V HN 0.625 nan 8.190 nan 0.000 0.477 700 S N 0.427 116.169 115.700 0.070 0.000 2.500 700 S HA -0.200 4.270 4.470 -0.000 0.000 0.239 700 S C 1.630 176.276 174.600 0.078 0.000 0.989 700 S CA 1.099 59.337 58.200 0.063 0.000 0.951 700 S CB -0.482 62.748 63.200 0.051 0.000 0.759 700 S HN 0.716 nan 8.310 nan 0.000 0.523 701 K N 0.470 120.934 120.400 0.106 0.000 2.418 701 K HA 0.275 4.595 4.320 -0.000 0.000 0.195 701 K C 0.244 176.875 176.600 0.052 0.000 1.035 701 K CA 0.236 56.575 56.287 0.087 0.000 1.003 701 K CB -0.138 32.425 32.500 0.104 0.000 0.793 701 K HN 0.400 nan 8.250 nan 0.000 0.494 702 L N 2.137 123.382 121.223 0.038 0.000 2.344 702 L HA 0.330 4.670 4.340 -0.000 0.000 0.272 702 L C -0.100 176.846 176.870 0.128 0.000 1.035 702 L CA -0.931 53.907 54.840 -0.003 0.000 0.807 702 L CB 1.236 43.208 42.059 -0.145 0.000 1.237 702 L HN 0.035 nan 8.230 nan 0.000 0.442 703 K N 0.555 121.110 120.400 0.259 0.000 2.375 703 K HA 0.485 4.805 4.320 -0.000 0.000 0.249 703 K C -0.930 175.778 176.600 0.179 0.000 0.942 703 K CA -0.932 55.461 56.287 0.176 0.000 0.806 703 K CB 2.562 35.144 32.500 0.138 0.000 1.227 703 K HN 0.328 nan 8.250 nan 0.000 0.430 704 E N 0.721 120.987 120.200 0.109 0.000 2.415 704 E HA 0.227 4.577 4.350 -0.000 0.000 0.262 704 E C 0.923 177.561 176.600 0.063 0.000 1.038 704 E CA 1.894 58.346 56.400 0.087 0.000 0.921 704 E CB 0.336 30.070 29.700 0.056 0.000 0.950 704 E HN 0.838 nan 8.360 nan 0.000 0.438 705 G N 3.677 112.507 108.800 0.049 0.000 2.336 705 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.233 705 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.233 705 G C 0.228 175.115 174.900 -0.021 0.000 1.053 705 G CA 0.212 45.321 45.100 0.014 0.000 0.625 705 G HN 0.576 nan 8.290 nan 0.000 0.511 706 E N 0.911 121.087 120.200 -0.040 0.000 2.374 706 E HA 0.388 4.738 4.350 -0.000 0.000 0.260 706 E C -0.052 176.357 176.600 -0.318 0.000 1.101 706 E CA -0.012 56.261 56.400 -0.213 0.000 0.907 706 E CB 0.626 30.137 29.700 -0.314 0.000 1.014 706 E HN 0.334 nan 8.360 nan 0.000 0.427 707 Q N 1.936 121.493 119.800 -0.405 0.000 2.322 707 Q HA 0.310 4.650 4.340 -0.000 0.000 0.265 707 Q C -1.135 174.610 176.000 -0.425 0.000 0.985 707 Q CA -0.474 55.168 55.803 -0.269 0.000 0.849 707 Q CB 1.107 29.788 28.738 -0.094 0.000 1.274 707 Q HN 0.381 nan 8.270 nan 0.000 0.449 708 Y N 0.943 121.292 120.300 0.080 0.000 2.509 708 Y HA 0.582 5.132 4.550 -0.000 0.000 0.341 708 Y C 0.311 176.263 175.900 0.086 0.000 1.038 708 Y CA -0.723 57.417 58.100 0.067 0.000 1.089 708 Y CB 1.823 40.312 38.460 0.048 0.000 1.241 708 Y HN 0.380 nan 8.280 nan 0.000 0.468 709 M N 3.469 123.199 119.600 0.217 0.000 2.464 709 M HA 0.470 4.950 4.480 -0.000 0.000 0.308 709 M C -1.464 174.900 176.300 0.106 0.000 1.127 709 M CA -0.775 54.579 55.300 0.090 0.000 0.913 709 M CB 2.316 34.933 32.600 0.028 0.000 1.689 709 M HN 0.635 nan 8.290 nan 0.000 0.445 710 F N 1.331 121.212 119.950 -0.115 0.000 2.507 710 F HA 0.979 5.506 4.527 -0.000 0.000 0.327 710 F C -1.165 174.532 175.800 -0.172 0.000 1.068 710 F CA -1.065 56.607 58.000 -0.546 0.000 0.965 710 F CB 1.056 39.556 39.000 -0.835 0.000 1.192 710 F HN 0.525 nan 8.300 nan 0.000 0.476 711 F N 0.073 119.943 119.950 -0.132 0.000 2.807 711 F HA 0.549 5.076 4.527 -0.000 0.000 0.316 711 F C -1.562 174.384 175.800 0.244 0.000 1.162 711 F CA -1.889 56.167 58.000 0.094 0.000 0.910 711 F CB 0.420 39.390 39.000 -0.050 0.000 1.314 711 F HN 0.852 nan 8.300 nan 0.000 0.454 712 C N 1.643 121.234 119.300 0.484 0.000 2.330 712 C HA 0.636 5.096 4.460 -0.000 0.000 0.344 712 C C 1.391 176.611 174.990 0.384 0.000 1.273 712 C CA 0.627 59.880 59.018 0.390 0.000 1.879 712 C CB 0.501 28.413 27.740 0.285 0.000 2.376 712 C HN 1.047 nan 8.230 nan 0.000 0.534 713 T N 2.285 117.039 114.554 0.333 0.000 3.122 713 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 713 T C 0.242 174.966 174.700 0.039 0.000 1.067 713 T CA -0.235 62.008 62.100 0.238 0.000 0.966 713 T CB -0.382 68.642 68.868 0.260 0.000 1.002 713 T HN 0.630 nan 8.240 nan 0.000 0.542 714 F N 3.723 123.593 119.950 -0.134 0.000 2.607 714 F HA 0.320 4.846 4.527 -0.000 0.000 0.374 714 F C -2.338 173.061 175.800 -0.667 0.000 1.104 714 F CA -2.319 55.339 58.000 -0.569 0.000 1.296 714 F CB 0.399 39.030 39.000 -0.615 0.000 1.085 714 F HN -0.025 nan 8.300 nan 0.000 0.584 715 P HA 0.125 nan 4.420 nan 0.000 0.260 715 P C 0.426 177.626 177.300 -0.166 0.000 1.185 715 P CA 1.776 64.537 63.100 -0.564 0.000 0.763 715 P CB 0.300 31.593 31.700 -0.678 0.000 0.776 716 G N 2.566 111.339 108.800 -0.045 0.000 2.268 716 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.240 716 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.240 716 G C 1.129 176.152 174.900 0.206 0.000 1.010 716 G CA 0.174 45.327 45.100 0.088 0.000 0.618 716 G HN 0.649 nan 8.290 nan 0.000 0.516 717 H N 1.069 120.185 119.070 0.077 0.000 2.462 717 H HA 0.015 4.571 4.556 -0.000 0.000 0.292 717 H C 2.870 178.191 175.328 -0.011 0.000 1.049 717 H CA 1.321 57.397 56.048 0.046 0.000 1.334 717 H CB 0.182 30.006 29.762 0.103 0.000 1.404 717 H HN 0.636 nan 8.280 nan 0.000 0.544 718 S N 0.643 116.418 115.700 0.125 0.000 2.481 718 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 718 S C 2.285 176.874 174.600 -0.019 0.000 0.996 718 S CA 0.423 58.653 58.200 0.050 0.000 0.942 718 S CB -0.008 63.186 63.200 -0.010 0.000 0.768 718 S HN 0.415 nan 8.310 nan 0.000 0.520 719 A N 1.788 124.600 122.820 -0.013 0.000 1.978 719 A HA 0.104 4.424 4.320 -0.000 0.000 0.220 719 A C 2.168 179.729 177.584 -0.039 0.000 1.170 719 A CA 1.467 53.485 52.037 -0.031 0.000 0.636 719 A CB -0.498 18.492 19.000 -0.017 0.000 0.810 719 A HN 0.591 nan 8.150 nan 0.000 0.448 720 L N -2.500 118.695 121.223 -0.047 0.000 2.685 720 L HA 0.278 4.618 4.340 -0.000 0.000 0.235 720 L C 0.587 177.400 176.870 -0.097 0.000 1.070 720 L CA 0.046 54.843 54.840 -0.072 0.000 0.888 720 L CB 0.076 42.079 42.059 -0.094 0.000 1.203 720 L HN 0.282 nan 8.230 nan 0.000 0.499 721 M N 2.466 121.990 119.600 -0.127 0.000 3.028 721 M HA 0.248 4.728 4.480 -0.000 0.000 0.296 721 M C -0.646 175.709 176.300 0.092 0.000 1.314 721 M CA 0.154 55.333 55.300 -0.202 0.000 1.383 721 M CB 0.170 32.425 32.600 -0.576 0.000 1.128 721 M HN 0.060 nan 8.290 nan 0.000 0.544 722 K N 0.109 120.555 120.400 0.076 0.000 2.575 722 K HA 0.932 5.252 4.320 -0.000 0.000 0.279 722 K C -1.008 175.301 176.600 -0.485 0.000 0.969 722 K CA -1.042 55.166 56.287 -0.132 0.000 0.868 722 K CB 2.224 34.636 32.500 -0.146 0.000 1.457 722 K HN 0.373 nan 8.250 nan 0.000 0.426 723 G N 0.669 108.803 108.800 -1.110 0.000 2.608 723 G HA2 0.400 4.360 3.960 -0.000 0.000 0.291 723 G HA3 0.400 4.360 3.960 -0.000 0.000 0.291 723 G C -1.757 172.571 174.900 -0.953 0.000 1.425 723 G CA -0.727 43.684 45.100 -1.148 0.000 0.787 723 G HN 0.573 nan 8.290 nan 0.000 0.484 724 H N -0.570 118.441 119.070 -0.098 0.000 2.463 724 H HA 0.579 5.135 4.556 0.000 0.000 0.332 724 H C -0.824 174.695 175.328 0.318 0.000 1.127 724 H CA -0.283 55.827 56.048 0.103 0.000 1.238 724 H CB 2.574 32.381 29.762 0.076 0.000 1.478 724 H HN 0.389 nan 8.280 nan 0.000 0.499 725 L N 2.475 123.948 121.223 0.417 0.000 2.362 725 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 725 L C -0.411 176.630 176.870 0.286 0.000 0.998 725 L CA -0.402 54.639 54.840 0.336 0.000 0.820 725 L CB 1.718 43.963 42.059 0.311 0.000 1.270 725 L HN 0.784 nan 8.230 nan 0.000 0.415 726 T N 1.890 116.553 114.554 0.182 0.000 2.903 726 T HA 0.435 4.785 4.350 -0.000 0.000 0.299 726 T C -0.550 174.195 174.700 0.076 0.000 1.093 726 T CA -0.803 61.402 62.100 0.174 0.000 1.002 726 T CB 1.430 70.378 68.868 0.134 0.000 1.127 726 T HN 0.513 nan 8.240 nan 0.000 0.488 727 L N 3.082 124.355 121.223 0.084 0.000 2.407 727 L HA 0.299 4.639 4.340 -0.000 0.000 0.282 727 L C 0.598 177.489 176.870 0.036 0.000 1.110 727 L CA -0.460 54.400 54.840 0.033 0.000 0.863 727 L CB 0.438 42.530 42.059 0.056 0.000 1.207 727 L HN 0.818 nan 8.230 nan 0.000 0.454 728 K N 0.000 120.409 120.400 0.015 0.000 2.780 728 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 728 K CA 0.000 56.299 56.287 0.019 0.000 0.838 728 K CB 0.000 32.509 32.500 0.016 0.000 1.064 728 K HN 0.000 nan 8.250 nan 0.000 0.543