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 2gv5_1_C DATA FIRST_RESID 638 DATA SEQUENCE GPLGSKLNDI LHVYEKSKER ELQSQLFNAW RNRFCFYTEE CNIQAISKRN DATA SEQUENCE YQLEKXVLKK FRERLLEIVK SEE 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 638 G HA2 0.000 nan 3.960 nan 0.000 0.000 638 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 638 G C 0.000 174.906 174.900 0.011 0.000 0.000 638 G CA 0.000 45.105 45.100 0.009 0.000 0.000 639 P HA 0.159 nan 4.420 nan 0.000 0.237 639 P C 1.077 178.386 177.300 0.015 0.000 1.178 639 P CA 0.755 63.861 63.100 0.010 0.000 0.766 639 P CB -0.086 31.617 31.700 0.005 0.000 0.876 640 L N -4.090 117.143 121.223 0.016 0.000 3.141 640 L HA 0.695 5.035 4.340 -0.000 0.000 0.267 640 L C 0.519 177.416 176.870 0.045 0.000 1.281 640 L CA -0.405 54.452 54.840 0.028 0.000 1.037 640 L CB 0.045 42.106 42.059 0.004 0.000 1.407 640 L HN 0.013 nan 8.230 nan 0.000 0.566 641 G N 1.266 110.088 108.800 0.036 0.000 2.660 641 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 641 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 641 G C -0.258 174.657 174.900 0.026 0.000 1.345 641 G CA -0.266 44.855 45.100 0.035 0.000 0.877 641 G HN 0.702 nan 8.290 nan 0.000 0.549 642 S N -0.098 115.617 115.700 0.024 0.000 2.576 642 S HA 0.461 4.931 4.470 -0.000 0.000 0.276 642 S C 1.390 176.003 174.600 0.021 0.000 1.339 642 S CA 0.719 58.930 58.200 0.018 0.000 1.039 642 S CB 1.804 65.013 63.200 0.014 0.000 0.902 642 S HN 1.441 nan 8.310 nan 0.000 0.516 643 K N 1.050 121.459 120.400 0.015 0.000 2.059 643 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 643 K C 1.675 178.285 176.600 0.018 0.000 1.050 643 K CA 1.706 58.002 56.287 0.014 0.000 0.927 643 K CB -0.824 31.681 32.500 0.008 0.000 0.714 643 K HN 0.554 nan 8.250 nan 0.000 0.447 644 L N 1.311 122.542 121.223 0.013 0.000 2.012 644 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 644 L C 2.105 178.988 176.870 0.022 0.000 1.073 644 L CA 2.097 56.944 54.840 0.010 0.000 0.748 644 L CB -1.062 41.000 42.059 0.004 0.000 0.891 644 L HN 0.428 nan 8.230 nan 0.000 0.431 645 N N -1.110 117.608 118.700 0.029 0.000 2.331 645 N HA -0.182 4.558 4.740 -0.000 0.000 0.180 645 N C 1.602 177.161 175.510 0.081 0.000 1.019 645 N CA 0.911 53.988 53.050 0.044 0.000 0.881 645 N CB -0.073 38.437 38.487 0.038 0.000 0.972 645 N HN 0.300 nan 8.380 nan 0.000 0.435 646 D N 0.054 120.498 120.400 0.074 0.000 2.103 646 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 646 D C 1.971 178.329 176.300 0.096 0.000 0.978 646 D CA 0.510 54.563 54.000 0.088 0.000 0.829 646 D CB -0.007 40.819 40.800 0.043 0.000 0.981 646 D HN 0.149 nan 8.370 nan 0.000 0.464 647 I N 1.131 121.740 120.570 0.065 0.000 2.145 647 I HA -0.283 3.887 4.170 -0.000 0.000 0.244 647 I C 2.603 178.786 176.117 0.109 0.000 1.075 647 I CA 0.833 62.173 61.300 0.066 0.000 1.332 647 I CB -1.145 36.872 38.000 0.028 0.000 1.033 647 I HN 0.165 nan 8.210 nan 0.000 0.410 648 L N 0.581 121.863 121.223 0.099 0.000 1.989 648 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 648 L C 2.674 179.668 176.870 0.205 0.000 1.071 648 L CA 2.092 57.006 54.840 0.124 0.000 0.749 648 L CB -1.145 40.955 42.059 0.069 0.000 0.890 648 L HN 0.283 nan 8.230 nan 0.000 0.431 649 H N -1.523 117.591 119.070 0.073 0.000 2.265 649 H HA -0.196 4.360 4.556 -0.000 0.000 0.295 649 H C 2.160 177.526 175.328 0.064 0.000 1.084 649 H CA 2.359 58.443 56.048 0.059 0.000 1.261 649 H CB -0.017 29.766 29.762 0.036 0.000 1.360 649 H HN 0.224 nan 8.280 nan 0.000 0.487 650 V N 0.326 120.377 119.914 0.229 0.000 2.278 650 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 650 V C 2.171 178.354 176.094 0.147 0.000 1.062 650 V CA 2.270 64.646 62.300 0.125 0.000 1.038 650 V CB -1.021 30.846 31.823 0.073 0.000 0.646 650 V HN 0.517 nan 8.190 nan 0.000 0.447 651 Y N 1.310 121.648 120.300 0.063 0.000 2.097 651 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 651 Y C 2.658 178.585 175.900 0.045 0.000 1.152 651 Y CA 2.231 60.357 58.100 0.043 0.000 1.136 651 Y CB -0.299 38.181 38.460 0.032 0.000 0.975 651 Y HN 0.366 nan 8.280 nan 0.000 0.498 652 E N -0.162 120.098 120.200 0.100 0.000 2.085 652 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 652 E C 2.094 178.668 176.600 -0.043 0.000 0.994 652 E CA 1.435 57.833 56.400 -0.004 0.000 0.801 652 E CB -0.213 29.515 29.700 0.047 0.000 0.743 652 E HN 0.271 nan 8.360 nan 0.000 0.453 653 K N 0.955 121.379 120.400 0.040 0.000 2.032 653 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 653 K C 2.387 178.967 176.600 -0.035 0.000 1.048 653 K CA 1.707 58.015 56.287 0.035 0.000 0.927 653 K CB -0.491 32.068 32.500 0.097 0.000 0.712 653 K HN 0.147 nan 8.250 nan 0.000 0.441 654 S N -0.063 115.595 115.700 -0.070 0.000 2.419 654 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 654 S C 1.979 176.492 174.600 -0.144 0.000 1.016 654 S CA 1.121 59.263 58.200 -0.096 0.000 0.974 654 S CB -0.141 63.003 63.200 -0.094 0.000 0.786 654 S HN 0.089 nan 8.310 nan 0.000 0.492 655 K N 1.342 121.604 120.400 -0.230 0.000 2.031 655 K HA 0.117 4.437 4.320 -0.000 0.000 0.205 655 K C 2.253 178.787 176.600 -0.110 0.000 1.049 655 K CA 1.435 57.587 56.287 -0.226 0.000 0.939 655 K CB -0.333 31.962 32.500 -0.343 0.000 0.717 655 K HN 0.545 nan 8.250 nan 0.000 0.438 656 E N -0.206 119.945 120.200 -0.081 0.000 2.085 656 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 656 E C 2.127 178.710 176.600 -0.028 0.000 0.994 656 E CA 1.084 57.461 56.400 -0.038 0.000 0.801 656 E CB -0.056 29.631 29.700 -0.021 0.000 0.743 656 E HN 0.184 nan 8.360 nan 0.000 0.453 657 R N 1.090 121.567 120.500 -0.038 0.000 2.075 657 R HA -0.181 4.159 4.340 -0.000 0.000 0.232 657 R C 2.286 178.571 176.300 -0.026 0.000 1.126 657 R CA 1.806 57.887 56.100 -0.033 0.000 0.963 657 R CB -0.068 30.209 30.300 -0.037 0.000 0.858 657 R HN 0.264 nan 8.270 nan 0.000 0.435 658 E N 0.118 120.297 120.200 -0.035 0.000 2.274 658 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 658 E C 2.044 178.645 176.600 0.001 0.000 0.996 658 E CA 0.693 57.081 56.400 -0.020 0.000 0.840 658 E CB -0.273 29.407 29.700 -0.034 0.000 0.772 658 E HN 0.356 nan 8.360 nan 0.000 0.491 659 L N 0.426 121.648 121.223 -0.002 0.000 2.044 659 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 659 L C 2.623 179.524 176.870 0.052 0.000 1.075 659 L CA 1.531 56.383 54.840 0.020 0.000 0.747 659 L CB -0.176 41.889 42.059 0.011 0.000 0.903 659 L HN 0.254 nan 8.230 nan 0.000 0.435 660 Q N -1.147 118.680 119.800 0.045 0.000 2.096 660 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 660 Q C 2.353 178.417 176.000 0.106 0.000 0.982 660 Q CA 1.999 57.846 55.803 0.073 0.000 0.850 660 Q CB -0.113 28.639 28.738 0.025 0.000 0.901 660 Q HN 0.406 nan 8.270 nan 0.000 0.422 661 S N 0.179 115.915 115.700 0.061 0.000 2.356 661 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 661 S C 1.955 176.641 174.600 0.143 0.000 1.032 661 S CA 1.603 59.852 58.200 0.081 0.000 1.005 661 S CB -0.133 63.086 63.200 0.032 0.000 0.867 661 S HN 0.439 nan 8.310 nan 0.000 0.449 662 Q N 0.046 119.908 119.800 0.103 0.000 2.020 662 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 662 Q C 2.186 178.264 176.000 0.131 0.000 0.982 662 Q CA 1.624 57.485 55.803 0.097 0.000 0.838 662 Q CB -0.247 28.527 28.738 0.061 0.000 0.899 662 Q HN 0.573 nan 8.270 nan 0.000 0.423 663 L N -0.146 121.168 121.223 0.151 0.000 2.179 663 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 663 L C 2.353 179.387 176.870 0.274 0.000 1.096 663 L CA 0.501 55.445 54.840 0.173 0.000 0.779 663 L CB -0.355 41.793 42.059 0.147 0.000 0.922 663 L HN 0.305 nan 8.230 nan 0.000 0.443 664 F N 1.399 121.440 119.950 0.152 0.000 2.134 664 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 664 F C 2.076 177.948 175.800 0.119 0.000 1.097 664 F CA 1.959 60.043 58.000 0.139 0.000 1.264 664 F CB -0.293 38.724 39.000 0.029 0.000 1.001 664 F HN 0.104 nan 8.300 nan 0.000 0.479 665 N N 0.000 118.826 118.700 0.209 0.000 2.120 665 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 665 N C 2.021 177.563 175.510 0.054 0.000 1.024 665 N CA 1.071 54.180 53.050 0.098 0.000 0.852 665 N CB -0.372 38.195 38.487 0.133 0.000 1.003 665 N HN 0.383 nan 8.380 nan 0.000 0.424 666 A N 0.991 123.866 122.820 0.092 0.000 1.883 666 A HA -0.201 4.118 4.320 -0.000 0.000 0.217 666 A C 1.908 179.575 177.584 0.140 0.000 1.186 666 A CA 1.148 53.235 52.037 0.084 0.000 0.624 666 A CB -1.055 17.988 19.000 0.071 0.000 0.822 666 A HN 0.557 nan 8.150 nan 0.000 0.444 667 W N 0.933 122.187 121.300 -0.076 0.000 2.317 667 W HA -0.206 4.454 4.660 -0.000 0.000 0.318 667 W C 2.416 178.880 176.519 -0.092 0.000 1.227 667 W CA 2.042 59.332 57.345 -0.093 0.000 1.269 667 W CB -0.818 28.538 29.460 -0.174 0.000 1.155 667 W HN 0.385 nan 8.180 nan 0.000 0.484 668 R N 0.239 120.728 120.500 -0.019 0.000 2.120 668 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 668 R C 2.007 178.394 176.300 0.146 0.000 1.123 668 R CA 1.676 57.734 56.100 -0.071 0.000 0.975 668 R CB -0.470 29.644 30.300 -0.310 0.000 0.866 668 R HN 0.127 nan 8.270 nan 0.000 0.446 669 N N 0.567 119.328 118.700 0.101 0.000 2.120 669 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 669 N C 1.656 177.231 175.510 0.108 0.000 1.024 669 N CA 1.242 54.343 53.050 0.085 0.000 0.852 669 N CB -0.206 38.300 38.487 0.031 0.000 1.003 669 N HN 0.260 nan 8.380 nan 0.000 0.424 670 R N -0.358 120.226 120.500 0.140 0.000 2.115 670 R HA -0.036 4.304 4.340 -0.000 0.000 0.226 670 R C 1.984 178.461 176.300 0.295 0.000 1.100 670 R CA 0.507 56.694 56.100 0.145 0.000 0.980 670 R CB -0.379 30.029 30.300 0.180 0.000 0.875 670 R HN 0.208 nan 8.270 nan 0.000 0.445 671 F N 0.970 121.051 119.950 0.219 0.000 2.069 671 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 671 F C 2.084 177.974 175.800 0.151 0.000 1.113 671 F CA 1.318 59.448 58.000 0.216 0.000 1.214 671 F CB -0.490 38.605 39.000 0.158 0.000 0.978 671 F HN -0.068 nan 8.300 nan 0.000 0.474 672 C N 0.190 119.454 119.300 -0.059 0.000 2.435 672 C HA -0.103 4.357 4.460 -0.000 0.000 0.279 672 C C 2.547 177.475 174.990 -0.103 0.000 1.321 672 C CA 0.573 59.490 59.018 -0.169 0.000 1.752 672 C CB -1.878 25.856 27.740 -0.010 0.000 1.959 672 C HN 0.643 nan 8.230 nan 0.000 0.500 673 F N 0.901 120.731 119.950 -0.201 0.000 2.046 673 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 673 F C 2.201 177.842 175.800 -0.265 0.000 1.123 673 F CA 1.798 59.629 58.000 -0.283 0.000 1.199 673 F CB -0.793 37.938 39.000 -0.449 0.000 0.972 673 F HN 0.312 nan 8.300 nan 0.000 0.474 674 Y N -0.534 119.685 120.300 -0.134 0.000 2.337 674 Y HA -0.115 4.435 4.550 -0.000 0.000 0.293 674 Y C 2.612 178.359 175.900 -0.256 0.000 1.123 674 Y CA 1.231 59.196 58.100 -0.226 0.000 1.201 674 Y CB -0.464 37.970 38.460 -0.043 0.000 1.011 674 Y HN 0.211 nan 8.280 nan 0.000 0.545 675 T N -3.889 110.554 114.554 -0.185 0.000 3.037 675 T HA 0.080 4.430 4.350 -0.000 0.000 0.251 675 T C 1.330 175.889 174.700 -0.234 0.000 1.079 675 T CA 0.390 62.336 62.100 -0.257 0.000 1.067 675 T CB 0.311 68.881 68.868 -0.496 0.000 0.948 675 T HN 0.075 nan 8.240 nan 0.000 0.496 676 E N 1.223 121.279 120.200 -0.240 0.000 2.307 676 E HA 0.188 4.538 4.350 -0.000 0.000 0.192 676 E C 1.972 178.473 176.600 -0.165 0.000 0.967 676 E CA 0.354 56.651 56.400 -0.171 0.000 1.042 676 E CB -0.169 29.445 29.700 -0.142 0.000 1.126 676 E HN 0.526 nan 8.360 nan 0.000 0.484 677 E N 0.453 120.536 120.200 -0.195 0.000 2.023 677 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 677 E C 2.080 178.516 176.600 -0.273 0.000 1.003 677 E CA 1.921 58.196 56.400 -0.209 0.000 0.809 677 E CB 0.011 29.589 29.700 -0.203 0.000 0.755 677 E HN 0.194 nan 8.360 nan 0.000 0.449 678 C N 0.479 119.527 119.300 -0.419 0.000 2.450 678 C HA 0.002 4.462 4.460 -0.000 0.000 0.279 678 C C 2.479 177.362 174.990 -0.179 0.000 1.335 678 C CA 0.614 59.425 59.018 -0.345 0.000 1.749 678 C CB -1.405 26.086 27.740 -0.415 0.000 1.963 678 C HN 0.542 nan 8.230 nan 0.000 0.501 679 N N 1.345 119.954 118.700 -0.152 0.000 2.084 679 N HA -0.068 4.672 4.740 -0.000 0.000 0.190 679 N C 1.392 176.855 175.510 -0.079 0.000 1.030 679 N CA 1.493 54.486 53.050 -0.096 0.000 0.849 679 N CB -0.309 38.124 38.487 -0.090 0.000 1.012 679 N HN 0.491 nan 8.380 nan 0.000 0.423 680 I N 0.293 120.810 120.570 -0.088 0.000 2.286 680 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 680 I C 2.251 178.331 176.117 -0.061 0.000 1.115 680 I CA 1.024 62.285 61.300 -0.065 0.000 1.392 680 I CB -0.335 37.627 38.000 -0.063 0.000 1.065 680 I HN 0.285 nan 8.210 nan 0.000 0.418 681 Q N 0.590 120.342 119.800 -0.081 0.000 2.084 681 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 681 Q C 2.501 178.470 176.000 -0.051 0.000 0.978 681 Q CA 1.755 57.516 55.803 -0.070 0.000 0.844 681 Q CB -0.250 28.434 28.738 -0.089 0.000 0.898 681 Q HN 0.602 nan 8.270 nan 0.000 0.426 682 A N 0.661 123.450 122.820 -0.052 0.000 1.898 682 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 682 A C 2.000 179.575 177.584 -0.016 0.000 1.181 682 A CA 1.044 53.062 52.037 -0.032 0.000 0.620 682 A CB -0.513 18.466 19.000 -0.036 0.000 0.819 682 A HN 0.287 nan 8.150 nan 0.000 0.442 683 I N -0.326 120.232 120.570 -0.020 0.000 2.315 683 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 683 I C 2.675 178.797 176.117 0.008 0.000 1.117 683 I CA 1.265 62.561 61.300 -0.007 0.000 1.404 683 I CB -0.168 37.824 38.000 -0.013 0.000 1.071 683 I HN 0.206 nan 8.210 nan 0.000 0.419 684 S N 0.353 116.053 115.700 -0.000 0.000 2.356 684 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 684 S C 2.092 176.721 174.600 0.049 0.000 1.032 684 S CA 1.164 59.372 58.200 0.014 0.000 1.005 684 S CB -0.161 63.027 63.200 -0.019 0.000 0.867 684 S HN 0.269 nan 8.310 nan 0.000 0.449 685 K N 1.113 121.529 120.400 0.027 0.000 2.063 685 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 685 K C 2.332 178.995 176.600 0.104 0.000 1.048 685 K CA 1.208 57.534 56.287 0.064 0.000 0.928 685 K CB -0.319 32.197 32.500 0.027 0.000 0.713 685 K HN 0.124 nan 8.250 nan 0.000 0.442 686 R N 1.702 122.238 120.500 0.059 0.000 2.082 686 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 686 R C 1.776 178.110 176.300 0.057 0.000 1.136 686 R CA 2.101 58.230 56.100 0.048 0.000 0.935 686 R CB -0.770 29.545 30.300 0.024 0.000 0.842 686 R HN 0.181 nan 8.270 nan 0.000 0.430 687 N N -0.450 118.286 118.700 0.059 0.000 2.149 687 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 687 N C 1.535 177.089 175.510 0.073 0.000 1.019 687 N CA 1.547 54.629 53.050 0.052 0.000 0.857 687 N CB -0.573 37.942 38.487 0.046 0.000 0.997 687 N HN 0.393 nan 8.380 nan 0.000 0.426 688 Y N 1.706 121.999 120.300 -0.012 0.000 2.200 688 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 688 Y C 2.216 178.111 175.900 -0.009 0.000 1.137 688 Y CA 1.502 59.594 58.100 -0.012 0.000 1.163 688 Y CB -0.114 38.338 38.460 -0.013 0.000 0.988 688 Y HN 0.006 nan 8.280 nan 0.000 0.518 689 Q N -0.388 119.420 119.800 0.012 0.000 2.119 689 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 689 Q C 2.260 178.198 176.000 -0.103 0.000 0.972 689 Q CA 1.081 56.839 55.803 -0.075 0.000 0.847 689 Q CB -0.448 28.314 28.738 0.041 0.000 0.903 689 Q HN 0.453 nan 8.270 nan 0.000 0.433 690 L N 1.349 122.538 121.223 -0.056 0.000 2.056 690 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 690 L C 1.963 178.793 176.870 -0.068 0.000 1.078 690 L CA 1.734 56.549 54.840 -0.042 0.000 0.749 690 L CB -0.480 41.570 42.059 -0.015 0.000 0.901 690 L HN 0.177 nan 8.230 nan 0.000 0.433 691 E N -1.022 119.113 120.200 -0.108 0.000 2.047 691 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 691 E C 0.863 177.356 176.600 -0.179 0.000 0.987 691 E CA 0.516 56.837 56.400 -0.132 0.000 0.799 691 E CB 0.014 29.630 29.700 -0.141 0.000 0.752 691 E HN 0.256 nan 8.360 nan 0.000 0.449 695 L N 1.074 122.325 121.223 0.047 0.000 2.156 695 L HA 0.095 4.435 4.340 -0.000 0.000 0.208 695 L C 2.169 179.095 176.870 0.093 0.000 1.095 695 L CA 2.257 57.112 54.840 0.026 0.000 0.770 695 L CB -0.640 41.355 42.059 -0.106 0.000 0.914 695 L HN 0.303 nan 8.230 nan 0.000 0.439 696 K N -0.669 119.760 120.400 0.049 0.000 2.152 696 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 696 K C 2.035 178.677 176.600 0.071 0.000 1.048 696 K CA 1.033 57.347 56.287 0.044 0.000 0.933 696 K CB 0.182 32.690 32.500 0.014 0.000 0.721 696 K HN 0.089 nan 8.250 nan 0.000 0.447 697 K N 0.029 120.488 120.400 0.099 0.000 2.025 697 K HA -0.103 4.216 4.320 -0.000 0.000 0.207 697 K C 2.030 178.669 176.600 0.065 0.000 1.049 697 K CA 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