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 1it3_1_D DATA FIRST_RESID 601 DATA SEQUENCE PIIDQGPLPT LTDGDKKAIN KIWPKIYKEY EQYSLNILLR FLKCFPQAQA DATA SEQUENCE SFPKFSTKKS NLEQDPEVKH QAVVIFNKVN EIINSMDNQE EIIKSLKDLS DATA SEQUENCE QKHKTVFKVD SIWFKELSSI FVSTIDGGAE FEKLFSIICI LLRSAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 601 P C 0.000 177.326 177.300 0.044 0.000 1.155 601 P CA 0.000 63.125 63.100 0.041 0.000 0.800 601 P CB 0.000 31.726 31.700 0.042 0.000 0.726 602 I N 0.224 120.824 120.570 0.049 0.000 2.440 602 I HA 0.430 4.597 4.170 -0.006 0.000 0.294 602 I C -0.156 175.988 176.117 0.044 0.000 0.995 602 I CA -0.649 60.685 61.300 0.057 0.000 1.306 602 I CB 0.978 39.019 38.000 0.068 0.000 1.407 602 I HN 0.176 nan 8.210 nan 0.000 0.501 603 I N 4.134 124.726 120.570 0.036 0.000 2.740 603 I HA 0.218 4.385 4.170 -0.006 0.000 0.303 603 I C -0.086 176.039 176.117 0.014 0.000 1.044 603 I CA -0.080 61.232 61.300 0.020 0.000 1.064 603 I CB 1.943 39.948 38.000 0.008 0.000 1.249 603 I HN 0.621 nan 8.210 nan 0.000 0.433 604 D N 3.010 123.415 120.400 0.008 0.000 2.540 604 D HA 0.187 4.823 4.640 -0.006 0.000 0.229 604 D C -0.183 176.111 176.300 -0.010 0.000 1.250 604 D CA -0.041 53.959 54.000 0.000 0.000 0.817 604 D CB 0.380 41.192 40.800 0.020 0.000 1.060 604 D HN 0.413 nan 8.370 nan 0.000 0.508 605 Q N -0.578 119.216 119.800 -0.010 0.000 2.472 605 Q HA 0.557 4.893 4.340 -0.006 0.000 0.281 605 Q C -0.540 175.454 176.000 -0.011 0.000 0.997 605 Q CA -0.580 55.217 55.803 -0.010 0.000 0.828 605 Q CB 2.863 31.598 28.738 -0.006 0.000 1.443 605 Q HN 0.259 nan 8.270 nan 0.000 0.390 606 G N 1.555 110.347 108.800 -0.012 0.000 2.422 606 G HA2 -0.077 3.879 3.960 -0.006 0.000 0.607 606 G HA3 -0.077 3.879 3.960 -0.006 0.000 0.607 606 G C -2.806 172.083 174.900 -0.019 0.000 1.270 606 G CA -1.110 43.982 45.100 -0.013 0.000 0.992 606 G HN 0.457 nan 8.290 nan 0.000 0.499 607 P HA 0.364 nan 4.420 nan 0.000 0.265 607 P C -0.078 177.203 177.300 -0.031 0.000 1.193 607 P CA -0.273 62.812 63.100 -0.024 0.000 0.765 607 P CB 0.723 32.410 31.700 -0.021 0.000 0.823 608 L N 6.532 127.732 121.223 -0.038 0.000 2.433 608 L HA 0.244 4.580 4.340 -0.006 0.000 0.275 608 L C -1.937 174.902 176.870 -0.051 0.000 1.128 608 L CA -1.478 53.332 54.840 -0.050 0.000 0.875 608 L CB -0.563 41.462 42.059 -0.057 0.000 1.171 608 L HN 0.309 nan 8.230 nan 0.000 0.463 609 P HA 0.223 nan 4.420 nan 0.000 0.270 609 P C -1.141 176.118 177.300 -0.067 0.000 1.223 609 P CA -0.320 62.747 63.100 -0.055 0.000 0.785 609 P CB 0.417 32.084 31.700 -0.054 0.000 0.923 610 T N -0.426 114.090 114.554 -0.062 0.000 2.807 610 T HA 0.440 4.787 4.350 -0.006 0.000 0.279 610 T C -0.277 174.377 174.700 -0.076 0.000 0.993 610 T CA -0.925 61.133 62.100 -0.069 0.000 0.970 610 T CB 0.507 69.342 68.868 -0.056 0.000 0.950 610 T HN -0.004 nan 8.240 nan 0.000 0.441 611 L N 3.587 124.754 121.223 -0.094 0.000 2.369 611 L HA 0.345 4.682 4.340 -0.006 0.000 0.279 611 L C 0.977 177.797 176.870 -0.084 0.000 1.108 611 L CA 0.408 55.186 54.840 -0.104 0.000 0.852 611 L CB 0.325 42.301 42.059 -0.139 0.000 1.169 611 L HN 0.899 nan 8.230 nan 0.000 0.452 612 T N 2.762 117.272 114.554 -0.072 0.000 2.868 612 T HA 0.042 4.388 4.350 -0.006 0.000 0.292 612 T C 0.998 175.664 174.700 -0.056 0.000 1.028 612 T CA -0.454 61.613 62.100 -0.055 0.000 1.059 612 T CB 0.645 69.487 68.868 -0.044 0.000 0.991 612 T HN 0.504 nan 8.240 nan 0.000 0.531 613 D N 2.086 122.459 120.400 -0.044 0.000 2.149 613 D HA -0.060 4.576 4.640 -0.006 0.000 0.198 613 D C 2.185 178.464 176.300 -0.036 0.000 0.990 613 D CA 1.268 55.244 54.000 -0.039 0.000 0.839 613 D CB -0.395 40.388 40.800 -0.028 0.000 0.948 613 D HN 0.728 nan 8.370 nan 0.000 0.460 614 G N 0.091 108.873 108.800 -0.031 0.000 2.448 614 G HA2 -0.186 3.771 3.960 -0.006 0.000 0.218 614 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.218 614 G C 1.355 176.235 174.900 -0.034 0.000 1.135 614 G CA 0.418 45.504 45.100 -0.024 0.000 0.784 614 G HN 0.149 nan 8.290 nan 0.000 0.543 615 D N 0.967 121.335 120.400 -0.054 0.000 2.120 615 D HA -0.035 4.601 4.640 -0.006 0.000 0.202 615 D C 2.467 178.699 176.300 -0.112 0.000 0.972 615 D CA 0.688 54.639 54.000 -0.081 0.000 0.837 615 D CB -0.078 40.662 40.800 -0.099 0.000 0.989 615 D HN 0.231 nan 8.370 nan 0.000 0.469 616 K N 1.063 121.397 120.400 -0.109 0.000 2.152 616 K HA -0.126 4.190 4.320 -0.006 0.000 0.206 616 K C 1.962 178.516 176.600 -0.077 0.000 1.048 616 K CA 0.600 56.816 56.287 -0.120 0.000 0.933 616 K CB 0.064 32.506 32.500 -0.097 0.000 0.721 616 K HN 0.067 nan 8.250 nan 0.000 0.447 617 K N 1.117 121.491 120.400 -0.044 0.000 2.031 617 K HA -0.006 4.311 4.320 -0.006 0.000 0.205 617 K C 2.189 178.795 176.600 0.011 0.000 1.049 617 K CA 1.063 57.345 56.287 -0.009 0.000 0.939 617 K CB -0.095 32.404 32.500 -0.002 0.000 0.717 617 K HN 0.109 nan 8.250 nan 0.000 0.438 618 A N 1.077 123.898 122.820 0.003 0.000 2.019 618 A HA -0.116 4.200 4.320 -0.006 0.000 0.219 618 A C 2.096 179.724 177.584 0.073 0.000 1.164 618 A CA 1.154 53.215 52.037 0.040 0.000 0.644 618 A CB -0.379 18.639 19.000 0.031 0.000 0.805 618 A HN 0.271 nan 8.150 nan 0.000 0.449 619 I N -0.470 120.078 120.570 -0.036 0.000 2.277 619 I HA -0.150 4.016 4.170 -0.006 0.000 0.243 619 I C 1.757 177.931 176.117 0.094 0.000 1.094 619 I CA 0.725 61.950 61.300 -0.125 0.000 1.393 619 I CB -0.257 37.448 38.000 -0.491 0.000 1.078 619 I HN 0.230 nan 8.210 nan 0.000 0.417 620 N N 0.845 119.579 118.700 0.057 0.000 2.520 620 N HA -0.163 4.573 4.740 -0.006 0.000 0.185 620 N C 1.646 177.268 175.510 0.187 0.000 1.068 620 N CA 0.963 54.098 53.050 0.141 0.000 0.911 620 N CB -0.046 38.489 38.487 0.080 0.000 0.961 620 N HN 0.305 nan 8.380 nan 0.000 0.446 621 K N 0.395 120.893 120.400 0.162 0.000 2.076 621 K HA 0.156 4.473 4.320 -0.006 0.000 0.204 621 K C 1.868 178.570 176.600 0.171 0.000 1.051 621 K CA 0.548 56.920 56.287 0.140 0.000 0.949 621 K CB 0.116 32.682 32.500 0.109 0.000 0.726 621 K HN 0.003 nan 8.250 nan 0.000 0.443 622 I N -0.490 120.236 120.570 0.261 0.000 2.333 622 I HA -0.212 3.954 4.170 -0.006 0.000 0.246 622 I C 2.050 178.340 176.117 0.288 0.000 1.106 622 I CA 0.742 62.194 61.300 0.254 0.000 1.411 622 I CB -0.219 37.967 38.000 0.309 0.000 1.082 622 I HN 0.379 nan 8.210 nan 0.000 0.420 623 W N 2.638 124.059 121.300 0.202 0.000 2.302 623 W HA -0.239 4.411 4.660 -0.016 0.000 0.320 623 W C -0.617 175.857 176.519 -0.075 0.000 1.241 623 W CA 1.793 59.261 57.345 0.204 0.000 1.264 623 W CB -1.364 28.309 29.460 0.355 0.000 1.154 623 W HN 0.090 nan 8.180 nan 0.000 0.483 624 P HA -0.227 nan 4.420 nan 0.000 0.216 624 P C 1.147 178.018 177.300 -0.715 0.000 1.150 624 P CA 2.489 65.066 63.100 -0.872 0.000 0.843 624 P CB -0.391 31.139 31.700 -0.284 0.000 0.787 625 K N -1.257 118.954 120.400 -0.314 0.000 2.288 625 K HA -0.002 4.314 4.320 -0.006 0.000 0.201 625 K C 1.714 178.210 176.600 -0.174 0.000 1.048 625 K CA 0.946 57.123 56.287 -0.184 0.000 0.956 625 K CB -0.379 32.080 32.500 -0.069 0.000 0.746 625 K HN 0.199 nan 8.250 nan 0.000 0.461 626 I N 0.902 121.288 120.570 -0.307 0.000 2.429 626 I HA -0.158 4.009 4.170 -0.006 0.000 0.247 626 I C 2.340 178.355 176.117 -0.170 0.000 1.099 626 I CA 1.021 62.116 61.300 -0.341 0.000 1.422 626 I CB -1.086 36.612 38.000 -0.504 0.000 1.112 626 I HN 0.124 nan 8.210 nan 0.000 0.430 627 Y N 1.155 121.272 120.300 -0.305 0.000 2.616 627 Y HA 0.108 4.657 4.550 -0.001 0.000 0.296 627 Y C 2.167 178.083 175.900 0.026 0.000 1.154 627 Y CA 0.285 58.320 58.100 -0.108 0.000 1.325 627 Y CB -1.001 37.354 38.460 -0.176 0.000 1.007 627 Y HN 0.001 nan 8.280 nan 0.000 0.542 628 K N 0.758 121.149 120.400 -0.014 0.000 2.147 628 K HA -0.171 4.145 4.320 -0.006 0.000 0.205 628 K C 0.229 176.878 176.600 0.082 0.000 1.049 628 K CA 1.623 57.937 56.287 0.045 0.000 0.936 628 K CB 0.065 32.531 32.500 -0.057 0.000 0.722 628 K HN 0.291 nan 8.250 nan 0.000 0.446 629 E N -0.366 119.881 120.200 0.077 0.000 3.646 629 E HA 0.041 4.387 4.350 -0.006 0.000 0.211 629 E C 0.286 176.852 176.600 -0.057 0.000 1.034 629 E CA -0.343 56.044 56.400 -0.022 0.000 1.341 629 E CB 0.148 29.810 29.700 -0.064 0.000 1.202 629 E HN 0.306 nan 8.360 nan 0.000 0.447 630 Y N -0.433 119.741 120.300 -0.209 0.000 2.193 630 Y HA -0.205 4.346 4.550 0.002 0.000 0.285 630 Y C 1.481 177.041 175.900 -0.565 0.000 1.166 630 Y CA 1.596 59.304 58.100 -0.652 0.000 1.181 630 Y CB -0.158 37.863 38.460 -0.732 0.000 0.976 630 Y HN 0.110 nan 8.280 nan 0.000 0.520 631 E N 0.321 119.950 120.200 -0.951 0.000 2.047 631 E HA -0.246 4.101 4.350 -0.006 0.000 0.191 631 E C 2.368 178.738 176.600 -0.382 0.000 0.987 631 E CA 1.184 57.176 56.400 -0.681 0.000 0.799 631 E CB -0.282 28.994 29.700 -0.706 0.000 0.752 631 E HN 0.633 nan 8.360 nan 0.000 0.449 632 Q N 0.300 119.888 119.800 -0.353 0.000 2.030 632 Q HA -0.229 4.108 4.340 -0.006 0.000 0.204 632 Q C 1.899 177.732 176.000 -0.278 0.000 0.986 632 Q CA 1.629 57.241 55.803 -0.317 0.000 0.843 632 Q CB -0.256 28.252 28.738 -0.383 0.000 0.904 632 Q HN 0.431 nan 8.270 nan 0.000 0.420 633 Y N 1.139 121.309 120.300 -0.217 0.000 2.114 633 Y HA -0.244 4.303 4.550 -0.005 0.000 0.284 633 Y C 3.101 178.898 175.900 -0.172 0.000 1.143 633 Y CA 1.696 59.695 58.100 -0.168 0.000 1.135 633 Y CB -0.295 38.100 38.460 -0.108 0.000 0.980 633 Y HN 0.374 nan 8.280 nan 0.000 0.499 634 S N 0.369 116.048 115.700 -0.034 0.000 2.365 634 S HA -0.251 4.216 4.470 -0.006 0.000 0.225 634 S C 2.004 176.587 174.600 -0.028 0.000 1.039 634 S CA 1.431 59.639 58.200 0.012 0.000 1.033 634 S CB -1.017 62.185 63.200 0.004 0.000 0.887 634 S HN 0.476 nan 8.310 nan 0.000 0.447 635 L N 1.745 122.917 121.223 -0.085 0.000 2.046 635 L HA -0.138 4.198 4.340 -0.006 0.000 0.208 635 L C 2.092 178.916 176.870 -0.078 0.000 1.077 635 L CA 1.833 56.615 54.840 -0.096 0.000 0.747 635 L CB -0.812 41.167 42.059 -0.132 0.000 0.896 635 L HN 0.362 nan 8.230 nan 0.000 0.432 636 N N 0.148 118.803 118.700 -0.076 0.000 2.244 636 N HA -0.147 4.589 4.740 -0.006 0.000 0.183 636 N C 1.768 177.271 175.510 -0.013 0.000 1.016 636 N CA 1.179 54.197 53.050 -0.053 0.000 0.866 636 N CB -0.197 38.251 38.487 -0.065 0.000 0.980 636 N HN 0.380 nan 8.380 nan 0.000 0.430 637 I N 0.231 120.789 120.570 -0.021 0.000 2.202 637 I HA -0.213 3.954 4.170 -0.006 0.000 0.242 637 I C 2.098 178.256 176.117 0.068 0.000 1.091 637 I CA 0.620 61.911 61.300 -0.015 0.000 1.368 637 I CB -0.067 37.829 38.000 -0.173 0.000 1.058 637 I HN 0.045 nan 8.210 nan 0.000 0.410 638 L N 0.386 121.640 121.223 0.051 0.000 2.056 638 L HA -0.136 4.201 4.340 -0.006 0.000 0.207 638 L C 2.257 179.183 176.870 0.093 0.000 1.078 638 L CA 1.755 56.653 54.840 0.097 0.000 0.749 638 L CB -0.537 41.528 42.059 0.010 0.000 0.901 638 L HN 0.128 nan 8.230 nan 0.000 0.433 639 L N -0.687 120.539 121.223 0.004 0.000 2.012 639 L HA -0.257 4.079 4.340 -0.006 0.000 0.210 639 L C 2.765 179.652 176.870 0.028 0.000 1.073 639 L CA 1.769 56.596 54.840 -0.022 0.000 0.748 639 L CB -0.528 41.497 42.059 -0.057 0.000 0.891 639 L HN 0.299 nan 8.230 nan 0.000 0.431 640 R N -0.123 120.416 120.500 0.066 0.000 2.096 640 R HA -0.228 4.108 4.340 -0.006 0.000 0.235 640 R C 2.268 178.675 176.300 0.179 0.000 1.127 640 R CA 1.489 57.645 56.100 0.092 0.000 0.968 640 R CB -0.519 29.840 30.300 0.097 0.000 0.861 640 R HN 0.247 nan 8.270 nan 0.000 0.440 641 F N 0.774 120.786 119.950 0.103 0.000 2.102 641 F HA -0.081 4.444 4.527 -0.004 0.000 0.298 641 F C 1.521 177.430 175.800 0.182 0.000 1.105 641 F CA 1.499 59.618 58.000 0.198 0.000 1.239 641 F CB -0.307 38.775 39.000 0.137 0.000 0.991 641 F HN 0.015 nan 8.300 nan 0.000 0.474 642 L N 0.205 121.400 121.223 -0.047 0.000 2.131 642 L HA -0.197 4.140 4.340 -0.006 0.000 0.210 642 L C 2.457 179.240 176.870 -0.145 0.000 1.092 642 L CA 1.741 56.479 54.840 -0.169 0.000 0.759 642 L CB -0.712 41.327 42.059 -0.033 0.000 0.903 642 L HN 0.169 nan 8.230 nan 0.000 0.435 643 K N -0.105 120.246 120.400 -0.083 0.000 2.076 643 K HA -0.104 4.213 4.320 -0.006 0.000 0.204 643 K C 1.962 178.477 176.600 -0.142 0.000 1.051 643 K CA 1.467 57.701 56.287 -0.088 0.000 0.949 643 K CB -0.083 32.386 32.500 -0.052 0.000 0.726 643 K HN 0.275 nan 8.250 nan 0.000 0.443 644 C N -0.058 119.141 119.300 -0.169 0.000 2.563 644 C HA 0.285 4.742 4.460 -0.006 0.000 0.268 644 C C 0.159 174.702 174.990 -0.745 0.000 1.365 644 C CA -0.498 58.295 59.018 -0.375 0.000 1.754 644 C CB -0.787 26.761 27.740 -0.320 0.000 1.932 644 C HN 0.298 nan 8.230 nan 0.000 0.536 645 F N 1.250 121.015 119.950 -0.309 0.000 2.584 645 F HA 0.293 4.817 4.527 -0.005 0.000 0.328 645 F C -1.438 174.056 175.800 -0.510 0.000 1.407 645 F CA -1.830 55.915 58.000 -0.426 0.000 1.145 645 F CB 0.317 38.875 39.000 -0.737 0.000 1.440 645 F HN -0.018 nan 8.300 nan 0.000 0.580 646 P HA -0.210 nan 4.420 nan 0.000 0.219 646 P C 1.293 178.524 177.300 -0.115 0.000 1.146 646 P CA 1.344 64.359 63.100 -0.142 0.000 0.808 646 P CB 0.431 32.080 31.700 -0.086 0.000 0.779 647 Q N -0.605 119.149 119.800 -0.076 0.000 2.364 647 Q HA 0.019 4.356 4.340 -0.006 0.000 0.207 647 Q C 2.078 178.021 176.000 -0.095 0.000 0.970 647 Q CA 1.173 56.986 55.803 0.016 0.000 0.888 647 Q CB -0.654 28.213 28.738 0.215 0.000 0.951 647 Q HN 0.271 nan 8.270 nan 0.000 0.469 648 A N 0.145 122.671 122.820 -0.489 0.000 2.123 648 A HA -0.108 4.209 4.320 -0.006 0.000 0.214 648 A C 1.930 179.410 177.584 -0.172 0.000 1.152 648 A CA 0.581 52.180 52.037 -0.729 0.000 0.728 648 A CB -0.237 17.839 19.000 -1.541 0.000 0.814 648 A HN 0.317 nan 8.150 nan 0.000 0.464 649 Q N -0.317 119.445 119.800 -0.064 0.000 2.291 649 Q HA -0.118 4.218 4.340 -0.006 0.000 0.206 649 Q C 1.908 177.969 176.000 0.101 0.000 0.976 649 Q CA 1.101 56.986 55.803 0.138 0.000 0.875 649 Q CB -0.231 28.565 28.738 0.096 0.000 0.927 649 Q HN 0.649 nan 8.270 nan 0.000 0.450 650 A N -0.407 122.430 122.820 0.029 0.000 2.066 650 A HA -0.037 4.279 4.320 -0.006 0.000 0.218 650 A C 1.991 179.552 177.584 -0.039 0.000 1.157 650 A CA 1.043 53.084 52.037 0.007 0.000 0.670 650 A CB -0.042 18.975 19.000 0.029 0.000 0.804 650 A HN 0.312 nan 8.150 nan 0.000 0.453 651 S N -0.798 114.848 115.700 -0.091 0.000 2.603 651 S HA 0.123 4.590 4.470 -0.006 0.000 0.229 651 S C -0.241 174.054 174.600 -0.508 0.000 0.972 651 S CA 0.299 58.345 58.200 -0.256 0.000 0.935 651 S CB -0.375 62.630 63.200 -0.325 0.000 0.769 651 S HN 0.485 nan 8.310 nan 0.000 0.536 652 F N 1.890 121.678 119.950 -0.269 0.000 2.366 652 F HA 0.334 4.856 4.527 -0.007 0.000 0.357 652 F C -1.660 173.819 175.800 -0.534 0.000 1.107 652 F CA -2.336 55.349 58.000 -0.524 0.000 1.208 652 F CB 1.178 39.495 39.000 -1.138 0.000 1.464 652 F HN -0.051 nan 8.300 nan 0.000 0.501 653 P HA -0.233 nan 4.420 nan 0.000 0.216 653 P C 1.091 178.351 177.300 -0.066 0.000 1.150 653 P CA 1.539 64.586 63.100 -0.087 0.000 0.843 653 P CB 0.292 31.969 31.700 -0.039 0.000 0.787 654 K N -0.819 119.547 120.400 -0.057 0.000 2.442 654 K HA -0.037 4.279 4.320 -0.006 0.000 0.198 654 K C 0.390 177.103 176.600 0.188 0.000 1.044 654 K CA 0.654 56.981 56.287 0.067 0.000 0.948 654 K CB -0.414 32.173 32.500 0.144 0.000 0.762 654 K HN 0.358 nan 8.250 nan 0.000 0.472 655 F N -3.255 116.743 119.950 0.080 0.000 2.623 655 F HA 0.465 4.988 4.527 -0.007 0.000 0.323 655 F C -0.997 174.838 175.800 0.058 0.000 1.158 655 F CA -1.088 56.940 58.000 0.046 0.000 1.030 655 F CB 1.481 40.487 39.000 0.011 0.000 1.280 655 F HN -0.371 nan 8.300 nan 0.000 0.474 656 S N 1.688 117.518 115.700 0.216 0.000 2.891 656 S HA 0.408 4.874 4.470 -0.006 0.000 0.141 656 S C -0.660 174.001 174.600 0.101 0.000 0.993 656 S CA -0.358 57.923 58.200 0.135 0.000 1.051 656 S CB 0.579 63.810 63.200 0.051 0.000 1.657 656 S HN 1.049 nan 8.310 nan 0.000 0.482 657 T N -0.859 113.760 114.554 0.108 0.000 2.742 657 T HA 0.567 4.913 4.350 -0.006 0.000 0.282 657 T C -0.739 173.988 174.700 0.046 0.000 1.025 657 T CA -1.420 60.718 62.100 0.064 0.000 1.020 657 T CB 0.708 69.610 68.868 0.057 0.000 1.317 657 T HN 0.339 nan 8.240 nan 0.000 0.538 658 K N 1.438 121.854 120.400 0.026 0.000 2.466 658 K HA 0.075 4.391 4.320 -0.006 0.000 0.278 658 K C 0.761 177.364 176.600 0.005 0.000 1.048 658 K CA -0.456 55.839 56.287 0.013 0.000 1.088 658 K CB 0.533 33.036 32.500 0.005 0.000 0.884 658 K HN 0.451 nan 8.250 nan 0.000 0.478 659 K N 1.663 122.063 120.400 -0.000 0.000 2.227 659 K HA -0.244 4.072 4.320 -0.006 0.000 0.208 659 K C 1.809 178.392 176.600 -0.027 0.000 1.045 659 K CA 2.296 58.574 56.287 -0.014 0.000 0.931 659 K CB -0.382 32.106 32.500 -0.020 0.000 0.721 659 K HN 0.860 nan 8.250 nan 0.000 0.469 660 S N 0.089 115.775 115.700 -0.023 0.000 2.528 660 S HA -0.140 4.326 4.470 -0.006 0.000 0.244 660 S C 1.517 176.095 174.600 -0.036 0.000 0.982 660 S CA 1.371 59.554 58.200 -0.029 0.000 0.953 660 S CB -0.248 62.938 63.200 -0.022 0.000 0.754 660 S HN 0.344 nan 8.310 nan 0.000 0.529 661 N N 0.803 119.483 118.700 -0.034 0.000 2.178 661 N HA 0.117 4.853 4.740 -0.006 0.000 0.189 661 N C 1.201 176.664 175.510 -0.078 0.000 1.048 661 N CA 0.841 53.866 53.050 -0.042 0.000 0.855 661 N CB -0.322 38.153 38.487 -0.021 0.000 1.028 661 N HN 0.075 nan 8.380 nan 0.000 0.441 662 L N 1.714 122.876 121.223 -0.102 0.000 2.412 662 L HA -0.392 3.944 4.340 -0.006 0.000 0.242 662 L C 2.202 178.965 176.870 -0.178 0.000 1.139 662 L CA 2.263 56.999 54.840 -0.174 0.000 0.818 662 L CB -1.636 40.337 42.059 -0.144 0.000 0.998 662 L HN 0.539 nan 8.230 nan 0.000 0.421 663 E N -0.382 119.739 120.200 -0.131 0.000 2.472 663 E HA -0.206 4.141 4.350 -0.006 0.000 0.200 663 E C 1.365 177.899 176.600 -0.110 0.000 1.046 663 E CA 1.335 57.662 56.400 -0.122 0.000 0.871 663 E CB -0.208 29.433 29.700 -0.099 0.000 0.806 663 E HN 0.774 nan 8.360 nan 0.000 0.533 664 Q N 0.304 120.043 119.800 -0.100 0.000 2.189 664 Q HA 0.096 4.433 4.340 -0.006 0.000 0.223 664 Q C -0.301 175.651 176.000 -0.080 0.000 0.828 664 Q CA -0.189 55.566 55.803 -0.080 0.000 0.967 664 Q CB 0.761 29.462 28.738 -0.061 0.000 1.139 664 Q HN 0.123 nan 8.270 nan 0.000 0.497 665 D N 1.628 121.963 120.400 -0.109 0.000 2.313 665 D HA 0.116 4.753 4.640 -0.006 0.000 0.239 665 D C -1.893 174.344 176.300 -0.106 0.000 1.142 665 D CA -2.028 51.910 54.000 -0.104 0.000 0.847 665 D CB 1.857 42.570 40.800 -0.145 0.000 1.082 665 D HN -0.122 nan 8.370 nan 0.000 0.480 666 P HA -0.118 nan 4.420 nan 0.000 0.218 666 P C 0.936 178.236 177.300 0.001 0.000 1.148 666 P CA 0.856 63.940 63.100 -0.028 0.000 0.822 666 P CB 0.444 32.136 31.700 -0.013 0.000 0.784 667 E N -0.715 119.489 120.200 0.006 0.000 2.208 667 E HA -0.060 4.287 4.350 -0.006 0.000 0.193 667 E C 1.973 178.577 176.600 0.008 0.000 0.988 667 E CA 0.771 57.228 56.400 0.095 0.000 0.828 667 E CB -0.542 29.285 29.700 0.212 0.000 0.763 667 E HN 0.164 nan 8.360 nan 0.000 0.478 668 V N 1.409 121.142 119.914 -0.302 0.000 2.407 668 V HA -0.181 3.936 4.120 -0.006 0.000 0.245 668 V C 2.234 178.188 176.094 -0.234 0.000 1.041 668 V CA 1.392 63.344 62.300 -0.580 0.000 1.040 668 V CB -0.292 31.113 31.823 -0.696 0.000 0.671 668 V HN 0.165 nan 8.190 nan 0.000 0.455 669 K N -0.657 119.667 120.400 -0.128 0.000 2.057 669 K HA -0.177 4.140 4.320 -0.006 0.000 0.206 669 K C 2.265 178.881 176.600 0.025 0.000 1.050 669 K CA 1.394 57.645 56.287 -0.060 0.000 0.935 669 K CB -0.367 32.103 32.500 -0.052 0.000 0.715 669 K HN 0.551 nan 8.250 nan 0.000 0.439 670 H N 0.848 119.913 119.070 -0.008 0.000 2.389 670 H HA -0.121 4.432 4.556 -0.005 0.000 0.299 670 H C 2.059 177.439 175.328 0.086 0.000 1.081 670 H CA 1.597 57.674 56.048 0.049 0.000 1.345 670 H CB 0.515 30.310 29.762 0.055 0.000 1.393 670 H HN 0.120 nan 8.280 nan 0.000 0.520 671 Q N 0.648 120.505 119.800 0.095 0.000 2.083 671 Q HA 0.024 4.360 4.340 -0.006 0.000 0.198 671 Q C 2.435 178.480 176.000 0.073 0.000 0.969 671 Q CA 1.633 57.495 55.803 0.098 0.000 0.838 671 Q CB -0.403 28.461 28.738 0.211 0.000 0.900 671 Q HN 0.491 nan 8.270 nan 0.000 0.436 672 A N -0.590 122.253 122.820 0.039 0.000 1.908 672 A HA -0.150 4.167 4.320 -0.006 0.000 0.218 672 A C 2.214 179.896 177.584 0.162 0.000 1.181 672 A CA 1.750 53.835 52.037 0.080 0.000 0.627 672 A CB -0.826 18.178 19.000 0.006 0.000 0.818 672 A HN 0.273 nan 8.150 nan 0.000 0.445 673 V N -0.579 119.396 119.914 0.101 0.000 2.667 673 V HA -0.159 3.957 4.120 -0.006 0.000 0.252 673 V C 2.475 178.668 176.094 0.165 0.000 1.065 673 V CA 1.630 64.028 62.300 0.164 0.000 1.083 673 V CB -0.238 31.652 31.823 0.113 0.000 0.692 673 V HN 0.378 nan 8.190 nan 0.000 0.468 674 V N -0.079 119.861 119.914 0.044 0.000 2.453 674 V HA -0.178 3.939 4.120 -0.006 0.000 0.247 674 V C 2.087 178.292 176.094 0.185 0.000 1.048 674 V CA 1.835 64.165 62.300 0.050 0.000 1.049 674 V CB -0.311 31.489 31.823 -0.039 0.000 0.672 674 V HN 0.456 nan 8.190 nan 0.000 0.457 675 I N -1.082 119.642 120.570 0.256 0.000 2.252 675 I HA -0.217 3.950 4.170 -0.006 0.000 0.245 675 I C 2.280 178.639 176.117 0.403 0.000 1.102 675 I CA 1.710 63.205 61.300 0.326 0.000 1.385 675 I CB -0.400 37.824 38.000 0.374 0.000 1.064 675 I HN 0.267 nan 8.210 nan 0.000 0.414 676 F N 2.105 122.264 119.950 0.348 0.000 2.102 676 F HA -0.227 4.295 4.527 -0.008 0.000 0.298 676 F C 2.418 178.427 175.800 0.348 0.000 1.105 676 F CA 1.672 59.948 58.000 0.460 0.000 1.239 676 F CB -0.241 38.989 39.000 0.384 0.000 0.991 676 F HN 0.048 nan 8.300 nan 0.000 0.474 677 N N 0.681 119.658 118.700 0.461 0.000 2.223 677 N HA -0.206 4.530 4.740 -0.006 0.000 0.185 677 N C 1.771 177.365 175.510 0.140 0.000 1.016 677 N CA 1.271 54.479 53.050 0.264 0.000 0.863 677 N CB -0.388 38.192 38.487 0.155 0.000 0.983 677 N HN 0.229 nan 8.380 nan 0.000 0.429 678 K N 1.040 121.515 120.400 0.124 0.000 2.097 678 K HA 0.031 4.348 4.320 -0.006 0.000 0.205 678 K C 1.707 178.275 176.600 -0.053 0.000 1.050 678 K CA 0.805 57.118 56.287 0.044 0.000 0.938 678 K CB -0.432 32.111 32.500 0.070 0.000 0.718 678 K HN -0.097 nan 8.250 nan 0.000 0.442 679 V N 2.049 121.917 119.914 -0.078 0.000 2.407 679 V HA -0.228 3.889 4.120 -0.006 0.000 0.248 679 V C 2.429 178.351 176.094 -0.288 0.000 1.055 679 V CA 2.067 64.189 62.300 -0.297 0.000 1.049 679 V CB -0.803 30.787 31.823 -0.390 0.000 0.662 679 V HN 0.580 nan 8.190 nan 0.000 0.455 680 N N 0.255 118.935 118.700 -0.033 0.000 2.166 680 N HA -0.242 4.495 4.740 -0.006 0.000 0.186 680 N C 2.017 177.507 175.510 -0.033 0.000 1.019 680 N CA 1.666 54.782 53.050 0.110 0.000 0.856 680 N CB 0.060 38.728 38.487 0.301 0.000 0.993 680 N HN 0.705 nan 8.380 nan 0.000 0.426 681 E N 0.649 120.820 120.200 -0.048 0.000 2.077 681 E HA -0.139 4.207 4.350 -0.006 0.000 0.193 681 E C 2.165 178.691 176.600 -0.123 0.000 0.989 681 E CA 0.774 57.135 56.400 -0.065 0.000 0.800 681 E CB -0.040 29.636 29.700 -0.041 0.000 0.746 681 E HN 0.436 nan 8.360 nan 0.000 0.452 682 I N 0.925 121.383 120.570 -0.188 0.000 2.252 682 I HA -0.265 3.901 4.170 -0.006 0.000 0.245 682 I C 2.460 178.413 176.117 -0.275 0.000 1.102 682 I CA 0.884 62.039 61.300 -0.242 0.000 1.385 682 I CB -0.182 37.621 38.000 -0.329 0.000 1.064 682 I HN 0.215 nan 8.210 nan 0.000 0.414 683 I N 0.737 121.100 120.570 -0.345 0.000 2.286 683 I HA -0.300 3.866 4.170 -0.006 0.000 0.248 683 I C 1.802 177.796 176.117 -0.206 0.000 1.115 683 I CA 1.606 62.685 61.300 -0.369 0.000 1.392 683 I CB -0.462 37.185 38.000 -0.588 0.000 1.065 683 I HN 0.279 nan 8.210 nan 0.000 0.418 684 N N -0.011 118.609 118.700 -0.134 0.000 2.520 684 N HA -0.080 4.656 4.740 -0.006 0.000 0.185 684 N C 0.872 176.335 175.510 -0.079 0.000 1.068 684 N CA 0.827 53.834 53.050 -0.071 0.000 0.911 684 N CB 0.208 38.669 38.487 -0.044 0.000 0.961 684 N HN 0.181 nan 8.380 nan 0.000 0.446 685 S N -0.777 114.857 115.700 -0.110 0.000 2.749 685 S HA 0.204 4.670 4.470 -0.006 0.000 0.246 685 S C 1.183 175.714 174.600 -0.115 0.000 1.023 685 S CA -0.366 57.775 58.200 -0.099 0.000 1.012 685 S CB 0.130 63.273 63.200 -0.095 0.000 0.942 685 S HN 0.239 nan 8.310 nan 0.000 0.531 686 M N 1.582 121.099 119.600 -0.138 0.000 2.337 686 M HA -0.160 4.316 4.480 -0.006 0.000 0.261 686 M C 0.795 177.028 176.300 -0.111 0.000 1.067 686 M CA 1.260 56.471 55.300 -0.148 0.000 1.074 686 M CB -0.481 32.016 32.600 -0.172 0.000 1.395 686 M HN 0.171 nan 8.290 nan 0.000 0.431 687 D N -0.051 120.297 120.400 -0.087 0.000 2.277 687 D HA -0.009 4.628 4.640 -0.006 0.000 0.208 687 D C 0.581 176.842 176.300 -0.064 0.000 0.962 687 D CA 0.771 54.730 54.000 -0.068 0.000 0.865 687 D CB -0.216 40.553 40.800 -0.053 0.000 0.939 687 D HN 0.420 nan 8.370 nan 0.000 0.510 688 N N 1.216 119.874 118.700 -0.069 0.000 2.936 688 N HA 0.028 4.764 4.740 -0.006 0.000 0.243 688 N C 1.010 176.476 175.510 -0.074 0.000 1.149 688 N CA -0.234 52.778 53.050 -0.063 0.000 0.914 688 N CB 0.375 38.829 38.487 -0.055 0.000 1.179 688 N HN -0.101 nan 8.380 nan 0.000 0.502 689 Q N 0.600 120.355 119.800 -0.075 0.000 2.226 689 Q HA -0.167 4.170 4.340 -0.006 0.000 0.204 689 Q C 0.686 176.642 176.000 -0.073 0.000 0.975 689 Q CA 1.228 56.981 55.803 -0.083 0.000 0.866 689 Q CB 0.135 28.826 28.738 -0.080 0.000 0.915 689 Q HN 0.599 nan 8.270 nan 0.000 0.440 690 E N 1.327 121.490 120.200 -0.060 0.000 2.072 690 E HA -0.173 4.173 4.350 -0.006 0.000 0.191 690 E C 1.821 178.388 176.600 -0.054 0.000 0.985 690 E CA 1.105 57.473 56.400 -0.053 0.000 0.801 690 E CB -0.021 29.653 29.700 -0.043 0.000 0.750 690 E HN 0.339 nan 8.360 nan 0.000 0.452 691 E N 0.206 120.373 120.200 -0.056 0.000 2.047 691 E HA -0.114 4.232 4.350 -0.006 0.000 0.191 691 E C 1.811 178.372 176.600 -0.066 0.000 0.987 691 E CA 0.901 57.268 56.400 -0.054 0.000 0.799 691 E CB -0.061 29.608 29.700 -0.052 0.000 0.752 691 E HN 0.150 nan 8.360 nan 0.000 0.449 692 I N 0.790 121.310 120.570 -0.083 0.000 2.163 692 I HA -0.297 3.869 4.170 -0.006 0.000 0.243 692 I C 2.376 178.436 176.117 -0.096 0.000 1.085 692 I CA 1.345 62.583 61.300 -0.104 0.000 1.347 692 I CB -0.872 37.049 38.000 -0.131 0.000 1.044 692 I HN 0.237 nan 8.210 nan 0.000 0.408 693 I N 0.844 121.363 120.570 -0.086 0.000 2.208 693 I HA -0.324 3.843 4.170 -0.006 0.000 0.245 693 I C 2.643 178.722 176.117 -0.064 0.000 1.097 693 I CA 1.592 62.846 61.300 -0.077 0.000 1.363 693 I CB -0.397 37.564 38.000 -0.066 0.000 1.051 693 I HN 0.247 nan 8.210 nan 0.000 0.413 694 K N 0.149 120.516 120.400 -0.054 0.000 2.001 694 K HA -0.166 4.150 4.320 -0.006 0.000 0.208 694 K C 2.375 178.950 176.600 -0.041 0.000 1.048 694 K CA 1.692 57.953 56.287 -0.043 0.000 0.932 694 K CB -0.349 32.129 32.500 -0.037 0.000 0.715 694 K HN 0.149 nan 8.250 nan 0.000 0.437 695 S N 1.318 116.990 115.700 -0.046 0.000 2.359 695 S HA -0.149 4.317 4.470 -0.006 0.000 0.222 695 S C 1.964 176.541 174.600 -0.039 0.000 1.038 695 S CA 1.304 59.481 58.200 -0.038 0.000 1.051 695 S CB -0.328 62.843 63.200 -0.048 0.000 0.944 695 S HN 0.212 nan 8.310 nan 0.000 0.433 696 L N 0.640 121.822 121.223 -0.068 0.000 2.141 696 L HA -0.034 4.302 4.340 -0.006 0.000 0.209 696 L C 2.691 179.519 176.870 -0.070 0.000 1.094 696 L CA 1.173 55.962 54.840 -0.086 0.000 0.763 696 L CB -0.410 41.566 42.059 -0.138 0.000 0.908 696 L HN 0.300 nan 8.230 nan 0.000 0.437 697 K N -0.162 120.203 120.400 -0.058 0.000 2.148 697 K HA -0.207 4.109 4.320 -0.006 0.000 0.204 697 K C 1.664 178.248 176.600 -0.026 0.000 1.050 697 K CA 1.509 57.770 56.287 -0.043 0.000 0.942 697 K CB -0.034 32.442 32.500 -0.041 0.000 0.724 697 K HN 0.199 nan 8.250 nan 0.000 0.446 698 D N 0.660 121.048 120.400 -0.020 0.000 2.123 698 D HA -0.135 4.501 4.640 -0.006 0.000 0.200 698 D C 1.730 178.040 176.300 0.017 0.000 0.976 698 D CA 0.531 54.525 54.000 -0.010 0.000 0.831 698 D CB 0.087 40.883 40.800 -0.007 0.000 0.974 698 D HN -0.035 nan 8.370 nan 0.000 0.469 699 L N 0.140 121.388 121.223 0.042 0.000 2.131 699 L HA -0.038 4.299 4.340 -0.006 0.000 0.210 699 L C 2.236 179.230 176.870 0.207 0.000 1.092 699 L CA 1.551 56.476 54.840 0.141 0.000 0.759 699 L CB -1.002 41.132 42.059 0.126 0.000 0.903 699 L HN 0.043 nan 8.230 nan 0.000 0.435 700 S N -1.393 114.348 115.700 0.068 0.000 2.368 700 S HA -0.241 4.225 4.470 -0.006 0.000 0.224 700 S C 2.020 176.691 174.600 0.118 0.000 1.029 700 S CA 1.417 59.672 58.200 0.092 0.000 0.988 700 S CB -0.185 63.032 63.200 0.028 0.000 0.838 700 S HN 0.595 nan 8.310 nan 0.000 0.462 701 Q N 1.101 120.910 119.800 0.015 0.000 2.050 701 Q HA 0.017 4.354 4.340 -0.006 0.000 0.202 701 Q C 2.111 178.042 176.000 -0.115 0.000 0.980 701 Q CA 1.757 57.520 55.803 -0.067 0.000 0.840 701 Q CB -0.232 28.463 28.738 -0.071 0.000 0.898 701 Q HN 0.532 nan 8.270 nan 0.000 0.424 702 K N -1.202 119.119 120.400 -0.132 0.000 2.032 702 K HA -0.209 4.108 4.320 -0.006 0.000 0.209 702 K C 2.070 178.301 176.600 -0.614 0.000 1.048 702 K CA 1.676 57.708 56.287 -0.425 0.000 0.927 702 K CB -0.243 32.013 32.500 -0.407 0.000 0.712 702 K HN 0.364 nan 8.250 nan 0.000 0.441 703 H N 0.128 119.098 119.070 -0.167 0.000 2.387 703 H HA -0.077 4.474 4.556 -0.007 0.000 0.299 703 H C 2.030 177.446 175.328 0.147 0.000 1.090 703 H CA 1.706 57.869 56.048 0.193 0.000 1.332 703 H CB 0.165 30.259 29.762 0.553 0.000 1.386 703 H HN 0.091 nan 8.280 nan 0.000 0.516 704 K N -0.156 120.313 120.400 0.115 0.000 2.007 704 K HA -0.112 4.204 4.320 -0.006 0.000 0.206 704 K C 2.123 178.633 176.600 -0.149 0.000 1.047 704 K CA 1.824 57.999 56.287 -0.186 0.000 0.937 704 K CB 0.054 32.132 32.500 -0.704 0.000 0.718 704 K HN 0.445 nan 8.250 nan 0.000 0.438 705 T N -2.468 111.979 114.554 -0.178 0.000 3.040 705 T HA 0.068 4.415 4.350 -0.006 0.000 0.252 705 T C 1.829 176.437 174.700 -0.154 0.000 1.064 705 T CA 0.444 62.454 62.100 -0.150 0.000 1.110 705 T CB 0.262 69.044 68.868 -0.144 0.000 0.921 705 T HN -0.005 nan 8.240 nan 0.000 0.480 706 V N 0.148 119.892 119.914 -0.282 0.000 2.436 706 V HA 0.249 4.365 4.120 -0.006 0.000 0.240 706 V C 2.149 178.170 176.094 -0.122 0.000 1.040 706 V CA 1.004 63.126 62.300 -0.297 0.000 1.052 706 V CB -0.639 30.847 31.823 -0.562 0.000 0.707 706 V HN 0.493 nan 8.190 nan 0.000 0.469 707 F N -0.333 119.593 119.950 -0.040 0.000 2.664 707 F HA 0.226 4.748 4.527 -0.008 0.000 0.296 707 F C 1.053 176.838 175.800 -0.024 0.000 1.125 707 F CA -0.102 57.862 58.000 -0.061 0.000 1.444 707 F CB -0.005 38.910 39.000 -0.142 0.000 1.114 707 F HN -0.026 nan 8.300 nan 0.000 0.576 708 K N 1.545 122.015 120.400 0.116 0.000 3.419 708 K HA -0.158 4.158 4.320 -0.006 0.000 0.272 708 K C -0.701 175.988 176.600 0.148 0.000 0.973 708 K CA -0.022 56.324 56.287 0.098 0.000 0.749 708 K CB -1.632 30.904 32.500 0.059 0.000 1.403 708 K HN 0.120 nan 8.250 nan 0.000 0.456 709 V N 0.524 120.580 119.914 0.237 0.000 2.850 709 V HA 0.219 4.336 4.120 -0.006 0.000 0.315 709 V C 0.505 176.740 176.094 0.236 0.000 1.064 709 V CA -0.741 61.695 62.300 0.227 0.000 0.979 709 V CB 1.934 33.904 31.823 0.246 0.000 1.039 709 V HN 0.251 nan 8.190 nan 0.000 0.452 710 D N 1.393 121.859 120.400 0.111 0.000 2.312 710 D HA 0.095 4.732 4.640 -0.006 0.000 0.252 710 D C 1.194 177.196 176.300 -0.497 0.000 1.150 710 D CA 0.303 54.226 54.000 -0.129 0.000 0.870 710 D CB 1.731 42.363 40.800 -0.280 0.000 1.153 710 D HN 0.648 nan 8.370 nan 0.000 0.457 711 S N 3.639 118.909 115.700 -0.718 0.000 2.507 711 S HA -0.122 4.344 4.470 -0.006 0.000 0.235 711 S C 1.945 176.155 174.600 -0.649 0.000 0.988 711 S CA 0.054 57.674 58.200 -0.967 0.000 0.944 711 S CB -0.018 62.483 63.200 -1.163 0.000 0.762 711 S HN 0.550 nan 8.310 nan 0.000 0.526 712 I N 0.627 120.807 120.570 -0.651 0.000 2.567 712 I HA -0.067 4.099 4.170 -0.006 0.000 0.257 712 I C 1.812 177.635 176.117 -0.490 0.000 1.184 712 I CA 0.648 61.591 61.300 -0.595 0.000 1.451 712 I CB -1.333 36.182 38.000 -0.809 0.000 1.089 712 I HN 0.489 nan 8.210 nan 0.000 0.441 713 W N -0.242 120.862 121.300 -0.327 0.000 2.576 713 W HA -0.025 4.630 4.660 -0.007 0.000 0.270 713 W C 2.400 178.769 176.519 -0.251 0.000 1.255 713 W CA -0.278 56.929 57.345 -0.229 0.000 1.314 713 W CB -0.749 28.668 29.460 -0.072 0.000 1.101 713 W HN -0.075 nan 8.180 nan 0.000 0.595 714 F N 1.288 121.273 119.950 0.058 0.000 2.063 714 F HA -0.319 4.206 4.527 -0.003 0.000 0.298 714 F C 2.573 178.357 175.800 -0.026 0.000 1.109 714 F CA 1.516 59.501 58.000 -0.025 0.000 1.212 714 F CB -0.700 38.253 39.000 -0.079 0.000 0.973 714 F HN -0.235 nan 8.300 nan 0.000 0.480 715 K N 0.315 120.815 120.400 0.166 0.000 2.057 715 K HA -0.196 4.120 4.320 -0.006 0.000 0.207 715 K C 2.032 178.662 176.600 0.050 0.000 1.049 715 K CA 1.592 57.935 56.287 0.093 0.000 0.931 715 K CB -0.074 32.460 32.500 0.057 0.000 0.714 715 K HN 0.167 nan 8.250 nan 0.000 0.440 716 E N 1.090 121.294 120.200 0.007 0.000 2.051 716 E HA -0.215 4.131 4.350 -0.006 0.000 0.192 716 E C 2.061 178.653 176.600 -0.013 0.000 0.991 716 E CA 0.731 57.095 56.400 -0.060 0.000 0.799 716 E CB -0.458 28.985 29.700 -0.427 0.000 0.748 716 E HN 0.331 nan 8.360 nan 0.000 0.449 717 L N 0.986 122.084 121.223 -0.207 0.000 2.046 717 L HA -0.149 4.188 4.340 -0.006 0.000 0.208 717 L C 2.234 179.083 176.870 -0.036 0.000 1.077 717 L CA 1.263 55.893 54.840 -0.349 0.000 0.747 717 L CB -0.220 41.421 42.059 -0.697 0.000 0.896 717 L HN 0.067 nan 8.230 nan 0.000 0.432 718 S N -0.573 115.128 115.700 0.002 0.000 2.382 718 S HA -0.155 4.311 4.470 -0.006 0.000 0.228 718 S C 2.016 176.495 174.600 -0.201 0.000 1.027 718 S CA 1.467 59.614 58.200 -0.090 0.000 0.991 718 S CB -0.013 63.248 63.200 0.103 0.000 0.823 718 S HN 0.456 nan 8.310 nan 0.000 0.469 719 S N 1.173 116.849 115.700 -0.039 0.000 2.402 719 S HA 0.112 4.579 4.470 -0.006 0.000 0.229 719 S C 1.687 176.304 174.600 0.028 0.000 1.021 719 S CA 0.660 58.858 58.200 -0.004 0.000 0.974 719 S CB -0.246 62.998 63.200 0.073 0.000 0.800 719 S HN 0.435 nan 8.310 nan 0.000 0.484 720 I N 0.030 120.649 120.570 0.083 0.000 2.353 720 I HA -0.123 4.043 4.170 -0.006 0.000 0.248 720 I C 2.025 178.185 176.117 0.071 0.000 1.119 720 I CA 0.919 62.288 61.300 0.115 0.000 1.417 720 I CB -0.260 37.859 38.000 0.199 0.000 1.078 720 I HN 0.235 nan 8.210 nan 0.000 0.421 721 F N 1.586 121.457 119.950 -0.132 0.000 2.051 721 F HA -0.202 4.321 4.527 -0.006 0.000 0.296 721 F C 2.425 178.078 175.800 -0.244 0.000 1.122 721 F CA 1.670 59.564 58.000 -0.178 0.000 1.201 721 F CB -0.594 38.183 39.000 -0.372 0.000 0.978 721 F HN -0.241 nan 8.300 nan 0.000 0.472 722 V N 0.014 119.879 119.914 -0.081 0.000 2.287 722 V HA -0.324 3.792 4.120 -0.006 0.000 0.248 722 V C 2.647 178.722 176.094 -0.031 0.000 1.053 722 V CA 2.143 64.378 62.300 -0.108 0.000 1.027 722 V CB -1.406 30.320 31.823 -0.161 0.000 0.646 722 V HN 0.567 nan 8.190 nan 0.000 0.447 723 S N -0.657 115.041 115.700 -0.002 0.000 2.423 723 S HA -0.186 4.280 4.470 -0.006 0.000 0.231 723 S C 1.874 176.489 174.600 0.026 0.000 1.014 723 S CA 1.819 60.031 58.200 0.020 0.000 0.965 723 S CB -0.534 62.691 63.200 0.041 0.000 0.785 723 S HN 0.589 nan 8.310 nan 0.000 0.495 724 T N 2.994 117.564 114.554 0.027 0.000 2.857 724 T HA 0.162 4.508 4.350 -0.006 0.000 0.266 724 T C 1.625 176.352 174.700 0.045 0.000 1.048 724 T CA 1.375 63.504 62.100 0.049 0.000 1.139 724 T CB -0.439 68.453 68.868 0.039 0.000 0.874 724 T HN 0.775 nan 8.240 nan 0.000 0.455 725 I N -1.102 119.438 120.570 -0.050 0.000 3.883 725 I HA 0.312 4.479 4.170 -0.006 0.000 0.326 725 I C 0.101 176.144 176.117 -0.123 0.000 1.283 725 I CA 0.045 61.241 61.300 -0.172 0.000 1.161 725 I CB -0.078 37.775 38.000 -0.245 0.000 1.012 725 I HN -0.065 nan 8.210 nan 0.000 0.421 726 D N 2.718 123.085 120.400 -0.056 0.000 2.723 726 D HA -0.131 4.505 4.640 -0.006 0.000 0.236 726 D C 0.605 176.875 176.300 -0.050 0.000 1.138 726 D CA 0.965 54.950 54.000 -0.026 0.000 0.676 726 D CB -1.024 39.777 40.800 0.001 0.000 1.069 726 D HN 0.686 nan 8.370 nan 0.000 0.430 727 G N -0.176 108.557 108.800 -0.112 0.000 2.406 727 G HA2 0.530 4.486 3.960 -0.006 0.000 0.251 727 G HA3 0.530 4.486 3.960 -0.006 0.000 0.251 727 G C 1.057 176.036 174.900 0.132 0.000 1.271 727 G CA -0.037 45.008 45.100 -0.091 0.000 0.859 727 G HN 0.359 nan 8.290 nan 0.000 0.540 728 G N 0.872 109.804 108.800 0.220 0.000 2.529 728 G HA2 0.405 4.361 3.960 -0.006 0.000 0.234 728 G HA3 0.405 4.361 3.960 -0.006 0.000 0.234 728 G C 1.573 176.565 174.900 0.155 0.000 1.527 728 G CA 0.589 45.783 45.100 0.157 0.000 1.062 728 G HN 1.014 nan 8.290 nan 0.000 0.558 729 A N -0.949 121.935 122.820 0.106 0.000 2.015 729 A HA 0.063 4.380 4.320 -0.006 0.000 0.219 729 A C 2.148 179.774 177.584 0.070 0.000 1.163 729 A CA 2.081 54.164 52.037 0.077 0.000 0.646 729 A CB -0.393 18.636 19.000 0.048 0.000 0.806 729 A HN 0.545 nan 8.150 nan 0.000 0.448 730 E N -0.703 119.541 120.200 0.074 0.000 2.106 730 E HA -0.092 4.254 4.350 -0.006 0.000 0.192 730 E C 1.333 177.893 176.600 -0.067 0.000 0.984 730 E CA 1.146 57.539 56.400 -0.013 0.000 0.806 730 E CB -0.441 29.236 29.700 -0.039 0.000 0.750 730 E HN 0.678 nan 8.360 nan 0.000 0.458 731 F N 1.176 121.148 119.950 0.037 0.000 2.512 731 F HA 0.049 4.572 4.527 -0.006 0.000 0.296 731 F C 1.995 177.891 175.800 0.159 0.000 1.110 731 F CA 0.755 58.810 58.000 0.092 0.000 1.446 731 F CB 0.198 39.267 39.000 0.115 0.000 1.092 731 F HN -0.011 nan 8.300 nan 0.000 0.554 732 E N 0.046 120.387 120.200 0.235 0.000 2.107 732 E HA -0.208 4.138 4.350 -0.006 0.000 0.191 732 E C 2.121 178.790 176.600 0.114 0.000 0.982 732 E CA 0.768 57.264 56.400 0.160 0.000 0.809 732 E CB -0.075 29.685 29.700 0.099 0.000 0.756 732 E HN 0.313 nan 8.360 nan 0.000 0.459 733 K N 1.097 121.525 120.400 0.046 0.000 2.025 733 K HA -0.094 4.222 4.320 -0.006 0.000 0.207 733 K C 2.291 178.850 176.600 -0.069 0.000 1.049 733 K CA 0.508 56.785 56.287 -0.018 0.000 0.933 733 K CB -0.080 32.390 32.500 -0.050 0.000 0.714 733 K HN 0.117 nan 8.250 nan 0.000 0.438 734 L N 0.529 121.675 121.223 -0.127 0.000 2.042 734 L HA -0.192 4.144 4.340 -0.006 0.000 0.210 734 L C 1.872 178.563 176.870 -0.298 0.000 1.076 734 L CA 1.792 56.465 54.840 -0.278 0.000 0.749 734 L CB -0.391 41.394 42.059 -0.457 0.000 0.893 734 L HN 0.196 nan 8.230 nan 0.000 0.432 735 F N -0.391 119.460 119.950 -0.164 0.000 2.661 735 F HA -0.071 4.455 4.527 -0.001 0.000 0.298 735 F C 2.596 178.328 175.800 -0.114 0.000 1.137 735 F CA 0.777 58.689 58.000 -0.147 0.000 1.454 735 F CB -0.090 38.849 39.000 -0.101 0.000 1.103 735 F HN 0.055 nan 8.300 nan 0.000 0.577 736 S N 0.124 115.844 115.700 0.034 0.000 2.395 736 S HA -0.068 4.398 4.470 -0.006 0.000 0.225 736 S C 2.116 176.676 174.600 -0.066 0.000 1.027 736 S CA 0.791 58.990 58.200 -0.001 0.000 0.965 736 S CB -0.209 62.987 63.200 -0.006 0.000 0.812 736 S HN 0.272 nan 8.310 nan 0.000 0.482 737 I N 1.183 121.683 120.570 -0.117 0.000 2.252 737 I HA -0.153 4.013 4.170 -0.006 0.000 0.245 737 I C 1.927 177.931 176.117 -0.189 0.000 1.102 737 I CA 1.082 62.292 61.300 -0.150 0.000 1.385 737 I CB -0.271 37.621 38.000 -0.180 0.000 1.064 737 I HN 0.242 nan 8.210 nan 0.000 0.414 738 I N -0.187 120.233 120.570 -0.250 0.000 2.179 738 I HA -0.337 3.830 4.170 -0.006 0.000 0.242 738 I C 2.608 178.571 176.117 -0.256 0.000 1.088 738 I CA 1.257 62.380 61.300 -0.295 0.000 1.357 738 I CB -0.372 37.370 38.000 -0.429 0.000 1.051 738 I HN 0.341 nan 8.210 nan 0.000 0.409 739 C N 0.593 119.795 119.300 -0.163 0.000 2.446 739 C HA -0.113 4.343 4.460 -0.006 0.000 0.277 739 C C 2.730 177.630 174.990 -0.150 0.000 1.275 739 C CA 0.512 59.445 59.018 -0.142 0.000 1.727 739 C CB -0.781 26.959 27.740 0.001 0.000 2.010 739 C HN 0.429 nan 8.230 nan 0.000 0.486 740 I N 0.228 120.735 120.570 -0.106 0.000 2.286 740 I HA -0.181 3.986 4.170 -0.006 0.000 0.248 740 I C 2.288 178.343 176.117 -0.104 0.000 1.115 740 I CA 1.099 62.350 61.300 -0.082 0.000 1.392 740 I CB -0.305 37.657 38.000 -0.064 0.000 1.065 740 I HN 0.251 nan 8.210 nan 0.000 0.418 741 L N -0.092 121.044 121.223 -0.145 0.000 2.131 741 L HA -0.089 4.247 4.340 -0.006 0.000 0.206 741 L C 2.288 179.046 176.870 -0.187 0.000 1.087 741 L CA 1.679 56.433 54.840 -0.144 0.000 0.767 741 L CB -0.984 40.983 42.059 -0.155 0.000 0.917 741 L HN 0.250 nan 8.230 nan 0.000 0.441 742 L N -0.825 120.191 121.223 -0.345 0.000 2.376 742 L HA -0.141 4.196 4.340 -0.006 0.000 0.219 742 L C 2.397 178.999 176.870 -0.447 0.000 1.133 742 L CA 0.621 55.096 54.840 -0.608 0.000 0.816 742 L CB -0.153 41.160 42.059 -1.243 0.000 0.933 742 L HN 0.272 nan 8.230 nan 0.000 0.449 743 R N -0.513 119.866 120.500 -0.203 0.000 2.308 743 R HA -0.030 4.307 4.340 -0.006 0.000 0.202 743 R C 2.376 178.776 176.300 0.167 0.000 0.898 743 R CA 0.832 56.954 56.100 0.037 0.000 1.046 743 R CB 0.137 30.439 30.300 0.003 0.000 1.026 743 R HN 0.250 nan 8.270 nan 0.000 0.512 744 S N 0.025 115.765 115.700 0.068 0.000 2.387 744 S HA -0.178 4.288 4.470 -0.006 0.000 0.230 744 S C 1.965 176.622 174.600 0.094 0.000 1.035 744 S CA 1.167 59.402 58.200 0.059 0.000 1.014 744 S CB -0.254 62.944 63.200 -0.002 0.000 0.836 744 S HN 0.402 nan 8.310 nan 0.000 0.466 745 A N -0.332 122.565 122.820 0.129 0.000 2.167 745 A HA 0.329 4.645 4.320 -0.006 0.000 0.214 745 A C 0.632 178.211 177.584 -0.009 0.000 1.151 745 A CA 0.005 52.061 52.037 0.032 0.000 0.735 745 A CB -0.490 18.486 19.000 -0.040 0.000 0.802 745 A HN 0.566 nan 8.150 nan 0.000 0.467 746 Y N 0.000 120.317 120.300 0.029 0.000 2.660 746 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 746 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 746 Y CB 0.000 38.492 38.460 0.054 0.000 1.050 746 Y HN 0.000 nan 8.280 nan 0.000 0.758