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_F 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 0.000 174.905 174.900 0.009 0.000 0.000 638 G CA 0.000 45.106 45.100 0.010 0.000 0.000 639 P HA 0.177 nan 4.420 nan 0.000 0.236 639 P C 0.576 177.883 177.300 0.012 0.000 1.172 639 P CA 0.599 63.705 63.100 0.009 0.000 0.759 639 P CB -0.103 31.603 31.700 0.009 0.000 0.843 640 L N -2.738 118.496 121.223 0.018 0.000 3.898 640 L HA -0.241 4.099 4.340 -0.000 0.000 0.407 640 L C 0.885 177.782 176.870 0.046 0.000 1.207 640 L CA 0.221 55.081 54.840 0.032 0.000 0.931 640 L CB -2.452 39.617 42.059 0.016 0.000 2.014 640 L HN 0.480 nan 8.230 nan 0.000 0.858 641 G N -0.864 107.957 108.800 0.034 0.000 2.615 641 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 641 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 641 G C -0.041 174.875 174.900 0.025 0.000 1.339 641 G CA -0.137 44.983 45.100 0.032 0.000 0.884 641 G HN 0.956 nan 8.290 nan 0.000 0.559 642 S N 0.047 115.761 115.700 0.023 0.000 2.579 642 S HA 0.413 4.883 4.470 -0.000 0.000 0.275 642 S C 1.360 175.972 174.600 0.021 0.000 1.345 642 S CA 0.677 58.887 58.200 0.018 0.000 1.031 642 S CB 1.741 64.950 63.200 0.014 0.000 0.892 642 S HN 1.324 nan 8.310 nan 0.000 0.529 643 K N 0.779 121.188 120.400 0.014 0.000 2.059 643 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 643 K C 1.661 178.271 176.600 0.017 0.000 1.050 643 K CA 1.557 57.852 56.287 0.014 0.000 0.927 643 K CB -0.753 31.752 32.500 0.008 0.000 0.714 643 K HN 0.529 nan 8.250 nan 0.000 0.447 644 L N 1.279 122.509 121.223 0.013 0.000 2.012 644 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 644 L C 2.084 178.967 176.870 0.020 0.000 1.073 644 L CA 2.077 56.922 54.840 0.009 0.000 0.748 644 L CB -1.053 41.008 42.059 0.003 0.000 0.891 644 L HN 0.418 nan 8.230 nan 0.000 0.431 645 N N -1.106 117.611 118.700 0.028 0.000 2.396 645 N HA -0.183 4.557 4.740 -0.000 0.000 0.180 645 N C 1.598 177.156 175.510 0.080 0.000 1.028 645 N CA 0.892 53.968 53.050 0.043 0.000 0.893 645 N CB -0.066 38.443 38.487 0.037 0.000 0.967 645 N HN 0.301 nan 8.380 nan 0.000 0.440 646 D N 0.016 120.459 120.400 0.072 0.000 2.103 646 D HA -0.063 4.577 4.640 -0.000 0.000 0.199 646 D C 1.960 178.316 176.300 0.094 0.000 0.978 646 D CA 0.497 54.549 54.000 0.087 0.000 0.829 646 D CB 0.015 40.840 40.800 0.042 0.000 0.981 646 D HN 0.142 nan 8.370 nan 0.000 0.464 647 I N 1.189 121.797 120.570 0.063 0.000 2.145 647 I HA -0.284 3.886 4.170 -0.000 0.000 0.244 647 I C 2.618 178.797 176.117 0.105 0.000 1.075 647 I CA 0.839 62.177 61.300 0.063 0.000 1.332 647 I CB -1.183 36.832 38.000 0.025 0.000 1.033 647 I HN 0.163 nan 8.210 nan 0.000 0.410 648 L N 0.555 121.834 121.223 0.094 0.000 2.012 648 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 648 L C 2.686 179.679 176.870 0.204 0.000 1.073 648 L CA 2.093 57.004 54.840 0.119 0.000 0.748 648 L CB -1.126 40.972 42.059 0.065 0.000 0.891 648 L HN 0.292 nan 8.230 nan 0.000 0.431 649 H N -1.583 117.531 119.070 0.073 0.000 2.265 649 H HA -0.186 4.370 4.556 -0.000 0.000 0.295 649 H C 2.158 177.525 175.328 0.065 0.000 1.084 649 H CA 2.207 58.291 56.048 0.060 0.000 1.261 649 H CB 0.021 29.805 29.762 0.036 0.000 1.360 649 H HN 0.228 nan 8.280 nan 0.000 0.487 650 V N 0.365 120.414 119.914 0.224 0.000 2.278 650 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 650 V C 2.166 178.350 176.094 0.149 0.000 1.062 650 V CA 2.259 64.633 62.300 0.123 0.000 1.038 650 V CB -1.005 30.861 31.823 0.072 0.000 0.646 650 V HN 0.513 nan 8.190 nan 0.000 0.447 651 Y N 1.313 121.650 120.300 0.062 0.000 2.097 651 Y HA -0.249 4.301 4.550 0.000 0.000 0.282 651 Y C 2.665 178.593 175.900 0.046 0.000 1.152 651 Y CA 2.239 60.364 58.100 0.043 0.000 1.136 651 Y CB -0.298 38.181 38.460 0.033 0.000 0.975 651 Y HN 0.364 nan 8.280 nan 0.000 0.498 652 E N -0.163 120.112 120.200 0.125 0.000 2.085 652 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 652 E C 2.092 178.676 176.600 -0.028 0.000 0.994 652 E CA 1.442 57.852 56.400 0.017 0.000 0.801 652 E CB -0.216 29.520 29.700 0.060 0.000 0.743 652 E HN 0.273 nan 8.360 nan 0.000 0.453 653 K N 0.960 121.390 120.400 0.051 0.000 2.032 653 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 653 K C 2.392 178.974 176.600 -0.029 0.000 1.048 653 K CA 1.693 58.004 56.287 0.040 0.000 0.927 653 K CB -0.503 32.056 32.500 0.097 0.000 0.712 653 K HN 0.148 nan 8.250 nan 0.000 0.441 654 S N -0.025 115.636 115.700 -0.064 0.000 2.399 654 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 654 S C 1.991 176.506 174.600 -0.141 0.000 1.022 654 S CA 1.169 59.313 58.200 -0.094 0.000 0.983 654 S CB -0.152 62.992 63.200 -0.094 0.000 0.803 654 S HN 0.095 nan 8.310 nan 0.000 0.480 655 K N 1.315 121.581 120.400 -0.224 0.000 2.031 655 K HA 0.117 4.437 4.320 -0.000 0.000 0.205 655 K C 2.261 178.797 176.600 -0.107 0.000 1.049 655 K CA 1.443 57.598 56.287 -0.221 0.000 0.939 655 K CB -0.343 31.956 32.500 -0.334 0.000 0.717 655 K HN 0.540 nan 8.250 nan 0.000 0.438 656 E N -0.189 119.964 120.200 -0.077 0.000 2.130 656 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 656 E C 2.118 178.703 176.600 -0.026 0.000 0.998 656 E CA 1.100 57.479 56.400 -0.035 0.000 0.806 656 E CB -0.051 29.638 29.700 -0.018 0.000 0.738 656 E HN 0.186 nan 8.360 nan 0.000 0.459 657 R N 1.084 121.562 120.500 -0.037 0.000 2.075 657 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 657 R C 2.276 178.560 176.300 -0.026 0.000 1.126 657 R CA 1.721 57.802 56.100 -0.032 0.000 0.963 657 R CB -0.041 30.237 30.300 -0.037 0.000 0.858 657 R HN 0.256 nan 8.270 nan 0.000 0.435 658 E N 0.152 120.330 120.200 -0.036 0.000 2.274 658 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 658 E C 2.040 178.640 176.600 0.000 0.000 0.996 658 E CA 0.687 57.074 56.400 -0.021 0.000 0.840 658 E CB -0.276 29.402 29.700 -0.036 0.000 0.772 658 E HN 0.351 nan 8.360 nan 0.000 0.491 659 L N 0.446 121.668 121.223 -0.002 0.000 2.023 659 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 659 L C 2.652 179.553 176.870 0.053 0.000 1.073 659 L CA 1.584 56.436 54.840 0.021 0.000 0.745 659 L CB -0.187 41.879 42.059 0.012 0.000 0.900 659 L HN 0.254 nan 8.230 nan 0.000 0.435 660 Q N -1.173 118.654 119.800 0.046 0.000 2.135 660 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 660 Q C 2.354 178.417 176.000 0.105 0.000 0.981 660 Q CA 1.991 57.839 55.803 0.074 0.000 0.856 660 Q CB -0.101 28.653 28.738 0.026 0.000 0.902 660 Q HN 0.412 nan 8.270 nan 0.000 0.425 661 S N 0.143 115.879 115.700 0.060 0.000 2.355 661 S HA -0.240 4.230 4.470 -0.000 0.000 0.222 661 S C 1.951 176.636 174.600 0.142 0.000 1.031 661 S CA 1.547 59.794 58.200 0.078 0.000 0.993 661 S CB -0.136 63.081 63.200 0.029 0.000 0.859 661 S HN 0.438 nan 8.310 nan 0.000 0.453 662 Q N 0.069 119.930 119.800 0.102 0.000 2.050 662 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 662 Q C 2.189 178.268 176.000 0.131 0.000 0.980 662 Q CA 1.648 57.510 55.803 0.097 0.000 0.840 662 Q CB -0.247 28.527 28.738 0.061 0.000 0.898 662 Q HN 0.576 nan 8.270 nan 0.000 0.424 663 L N -0.177 121.137 121.223 0.152 0.000 2.156 663 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 663 L C 2.363 179.399 176.870 0.277 0.000 1.095 663 L CA 0.555 55.500 54.840 0.176 0.000 0.770 663 L CB -0.374 41.775 42.059 0.150 0.000 0.914 663 L HN 0.301 nan 8.230 nan 0.000 0.439 664 F N 1.383 121.424 119.950 0.152 0.000 2.134 664 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 664 F C 2.085 177.957 175.800 0.121 0.000 1.097 664 F CA 1.949 60.033 58.000 0.141 0.000 1.264 664 F CB -0.290 38.729 39.000 0.031 0.000 1.001 664 F HN 0.102 nan 8.300 nan 0.000 0.479 665 N N 0.038 118.874 118.700 0.227 0.000 2.120 665 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 665 N C 2.035 177.581 175.510 0.061 0.000 1.024 665 N CA 1.111 54.227 53.050 0.112 0.000 0.852 665 N CB -0.390 38.181 38.487 0.141 0.000 1.003 665 N HN 0.384 nan 8.380 nan 0.000 0.424 666 A N 1.056 123.934 122.820 0.096 0.000 1.883 666 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 666 A C 1.915 179.583 177.584 0.140 0.000 1.186 666 A CA 1.232 53.321 52.037 0.086 0.000 0.624 666 A CB -1.099 17.944 19.000 0.072 0.000 0.822 666 A HN 0.572 nan 8.150 nan 0.000 0.444 667 W N 0.910 122.164 121.300 -0.077 0.000 2.317 667 W HA -0.204 4.456 4.660 -0.000 0.000 0.318 667 W C 2.410 178.875 176.519 -0.091 0.000 1.227 667 W CA 2.045 59.333 57.345 -0.095 0.000 1.269 667 W CB -0.777 28.574 29.460 -0.182 0.000 1.155 667 W HN 0.390 nan 8.180 nan 0.000 0.484 668 R N 0.201 120.700 120.500 -0.002 0.000 2.096 668 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 668 R C 2.004 178.396 176.300 0.153 0.000 1.127 668 R CA 1.645 57.714 56.100 -0.052 0.000 0.968 668 R CB -0.457 29.674 30.300 -0.282 0.000 0.861 668 R HN 0.121 nan 8.270 nan 0.000 0.440 669 N N 0.544 119.307 118.700 0.105 0.000 2.142 669 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 669 N C 1.665 177.238 175.510 0.104 0.000 1.023 669 N CA 1.190 54.291 53.050 0.085 0.000 0.852 669 N CB -0.195 38.310 38.487 0.031 0.000 0.998 669 N HN 0.256 nan 8.380 nan 0.000 0.424 670 R N -0.269 120.313 120.500 0.136 0.000 2.115 670 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 670 R C 2.013 178.483 176.300 0.284 0.000 1.111 670 R CA 0.573 56.757 56.100 0.140 0.000 0.976 670 R CB -0.411 29.993 30.300 0.174 0.000 0.870 670 R HN 0.202 nan 8.270 nan 0.000 0.445 671 F N 1.056 121.137 119.950 0.219 0.000 2.069 671 F HA -0.289 4.238 4.527 0.000 0.000 0.298 671 F C 2.114 178.003 175.800 0.149 0.000 1.113 671 F CA 1.375 59.504 58.000 0.216 0.000 1.214 671 F CB -0.537 38.561 39.000 0.164 0.000 0.978 671 F HN -0.058 nan 8.300 nan 0.000 0.474 672 C N 0.206 119.458 119.300 -0.080 0.000 2.435 672 C HA -0.111 4.349 4.460 -0.000 0.000 0.279 672 C C 2.545 177.469 174.990 -0.111 0.000 1.321 672 C CA 0.601 59.508 59.018 -0.185 0.000 1.752 672 C CB -1.895 25.833 27.740 -0.020 0.000 1.959 672 C HN 0.648 nan 8.230 nan 0.000 0.500 673 F N 0.915 120.741 119.950 -0.208 0.000 2.046 673 F HA -0.203 4.324 4.527 0.000 0.000 0.297 673 F C 2.208 177.847 175.800 -0.268 0.000 1.123 673 F CA 1.810 59.638 58.000 -0.286 0.000 1.199 673 F CB -0.826 37.903 39.000 -0.452 0.000 0.972 673 F HN 0.313 nan 8.300 nan 0.000 0.474 674 Y N -0.502 119.712 120.300 -0.143 0.000 2.337 674 Y HA -0.124 4.426 4.550 -0.000 0.000 0.293 674 Y C 2.646 178.391 175.900 -0.259 0.000 1.123 674 Y CA 1.277 59.237 58.100 -0.233 0.000 1.201 674 Y CB -0.510 37.921 38.460 -0.048 0.000 1.011 674 Y HN 0.218 nan 8.280 nan 0.000 0.545 675 T N -3.795 110.645 114.554 -0.190 0.000 3.037 675 T HA 0.066 4.416 4.350 -0.000 0.000 0.252 675 T C 1.368 175.927 174.700 -0.235 0.000 1.073 675 T CA 0.442 62.387 62.100 -0.258 0.000 1.091 675 T CB 0.282 68.854 68.868 -0.493 0.000 0.935 675 T HN 0.077 nan 8.240 nan 0.000 0.488 676 E N 1.230 121.282 120.200 -0.245 0.000 2.307 676 E HA 0.183 4.533 4.350 -0.000 0.000 0.192 676 E C 2.010 178.511 176.600 -0.165 0.000 0.967 676 E CA 0.384 56.680 56.400 -0.173 0.000 1.042 676 E CB -0.206 29.407 29.700 -0.144 0.000 1.126 676 E HN 0.541 nan 8.360 nan 0.000 0.484 677 E N 0.462 120.545 120.200 -0.194 0.000 2.033 677 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 677 E C 2.116 178.555 176.600 -0.269 0.000 1.011 677 E CA 1.965 58.242 56.400 -0.206 0.000 0.815 677 E CB -0.004 29.580 29.700 -0.194 0.000 0.755 677 E HN 0.196 nan 8.360 nan 0.000 0.451 678 C N 0.500 119.548 119.300 -0.420 0.000 2.435 678 C HA -0.023 4.437 4.460 -0.000 0.000 0.279 678 C C 2.500 177.384 174.990 -0.177 0.000 1.321 678 C CA 0.686 59.499 59.018 -0.342 0.000 1.752 678 C CB -1.444 26.051 27.740 -0.409 0.000 1.959 678 C HN 0.546 nan 8.230 nan 0.000 0.500 679 N N 1.290 119.899 118.700 -0.150 0.000 2.069 679 N HA -0.078 4.662 4.740 -0.000 0.000 0.191 679 N C 1.388 176.851 175.510 -0.078 0.000 1.031 679 N CA 1.522 54.515 53.050 -0.095 0.000 0.852 679 N CB -0.321 38.112 38.487 -0.089 0.000 1.018 679 N HN 0.494 nan 8.380 nan 0.000 0.423 680 I N 0.311 120.829 120.570 -0.087 0.000 2.286 680 I HA -0.280 3.889 4.170 -0.000 0.000 0.248 680 I C 2.263 178.344 176.117 -0.060 0.000 1.115 680 I CA 1.075 62.337 61.300 -0.064 0.000 1.392 680 I CB -0.339 37.624 38.000 -0.062 0.000 1.065 680 I HN 0.290 nan 8.210 nan 0.000 0.418 681 Q N 0.531 120.283 119.800 -0.080 0.000 2.084 681 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 681 Q C 2.490 178.459 176.000 -0.050 0.000 0.978 681 Q CA 1.730 57.491 55.803 -0.069 0.000 0.844 681 Q CB -0.242 28.444 28.738 -0.087 0.000 0.898 681 Q HN 0.605 nan 8.270 nan 0.000 0.426 682 A N 0.630 123.420 122.820 -0.052 0.000 1.898 682 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 682 A C 1.996 179.570 177.584 -0.015 0.000 1.181 682 A CA 0.988 53.006 52.037 -0.031 0.000 0.620 682 A CB -0.494 18.485 19.000 -0.035 0.000 0.819 682 A HN 0.284 nan 8.150 nan 0.000 0.442 683 I N -0.276 120.283 120.570 -0.019 0.000 2.286 683 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 683 I C 2.681 178.803 176.117 0.009 0.000 1.115 683 I CA 1.297 62.593 61.300 -0.006 0.000 1.392 683 I CB -0.198 37.795 38.000 -0.012 0.000 1.065 683 I HN 0.205 nan 8.210 nan 0.000 0.418 684 S N 0.374 116.075 115.700 0.001 0.000 2.356 684 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 684 S C 2.092 176.723 174.600 0.051 0.000 1.032 684 S CA 1.185 59.395 58.200 0.016 0.000 1.005 684 S CB -0.172 63.018 63.200 -0.017 0.000 0.867 684 S HN 0.272 nan 8.310 nan 0.000 0.449 685 K N 1.092 121.509 120.400 0.029 0.000 2.063 685 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 685 K C 2.330 178.993 176.600 0.104 0.000 1.048 685 K CA 1.192 57.518 56.287 0.065 0.000 0.928 685 K CB -0.314 32.202 32.500 0.026 0.000 0.713 685 K HN 0.129 nan 8.250 nan 0.000 0.442 686 R N 1.709 122.244 120.500 0.059 0.000 2.088 686 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 686 R C 1.797 178.131 176.300 0.057 0.000 1.136 686 R CA 2.123 58.251 56.100 0.048 0.000 0.926 686 R CB -0.814 29.500 30.300 0.025 0.000 0.837 686 R HN 0.172 nan 8.270 nan 0.000 0.429 687 N N -0.376 118.358 118.700 0.057 0.000 2.137 687 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 687 N C 1.567 177.119 175.510 0.069 0.000 1.017 687 N CA 1.673 54.754 53.050 0.051 0.000 0.859 687 N CB -0.645 37.869 38.487 0.046 0.000 1.002 687 N HN 0.403 nan 8.380 nan 0.000 0.428 688 Y N 1.658 121.951 120.300 -0.012 0.000 2.200 688 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 688 Y C 2.229 178.124 175.900 -0.009 0.000 1.137 688 Y CA 1.537 59.629 58.100 -0.013 0.000 1.163 688 Y CB -0.125 38.327 38.460 -0.013 0.000 0.988 688 Y HN 0.029 nan 8.280 nan 0.000 0.518 689 Q N -0.431 119.378 119.800 0.014 0.000 2.119 689 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 689 Q C 2.271 178.209 176.000 -0.102 0.000 0.972 689 Q CA 1.092 56.854 55.803 -0.070 0.000 0.847 689 Q CB -0.461 28.304 28.738 0.045 0.000 0.903 689 Q HN 0.454 nan 8.270 nan 0.000 0.433 690 L N 1.404 122.593 121.223 -0.056 0.000 2.046 690 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 690 L C 1.963 178.791 176.870 -0.069 0.000 1.077 690 L CA 1.741 56.555 54.840 -0.042 0.000 0.747 690 L CB -0.487 41.563 42.059 -0.016 0.000 0.896 690 L HN 0.179 nan 8.230 nan 0.000 0.432 691 E N -1.019 119.115 120.200 -0.110 0.000 2.047 691 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 691 E C 0.866 177.357 176.600 -0.182 0.000 0.987 691 E CA 0.537 56.856 56.400 -0.136 0.000 0.799 691 E CB 0.019 29.630 29.700 -0.147 0.000 0.752 691 E HN 0.264 nan 8.360 nan 0.000 0.449 695 L N 1.082 122.331 121.223 0.043 0.000 2.156 695 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 695 L C 2.172 179.100 176.870 0.096 0.000 1.095 695 L CA 2.251 57.105 54.840 0.024 0.000 0.770 695 L CB -0.650 41.344 42.059 -0.108 0.000 0.914 695 L HN 0.304 nan 8.230 nan 0.000 0.439 696 K N -0.651 119.780 120.400 0.051 0.000 2.103 696 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 696 K C 2.036 178.679 176.600 0.072 0.000 1.048 696 K CA 1.027 57.342 56.287 0.045 0.000 0.930 696 K CB 0.180 32.690 32.500 0.015 0.000 0.716 696 K HN 0.090 nan 8.250 nan 0.000 0.444 697 K N 0.035 120.495 120.400 0.100 0.000 2.057 697 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 697 K C 2.031 178.669 176.600 0.063 0.000 1.050 697 K CA 1.215 57.542 56.287 0.066 0.000 0.935 697 K CB -0.448 32.081 32.500 0.049 0.000 0.715 697 K HN 0.102 nan 8.250 nan 0.000 0.439 698 F N 2.166 122.104 119.950 -0.021 0.000 2.043 698 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 698 F C 2.512 178.303 175.800 -0.015 0.000 1.121 698 F CA 1.527 59.517 58.000 -0.017 0.000 1.199 698 F CB -0.330 38.659 39.000 -0.019 0.000 0.968 698 F HN -0.021 nan 8.300 nan 0.000 0.478 699 R N 0.675 121.285 120.500 0.183 0.000 2.112 699 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 699 R C 2.049 178.377 176.300 0.046 0.000 1.137 699 R CA 1.949 58.103 56.100 0.090 0.000 0.944 699 R CB -1.321 29.016 30.300 0.061 0.000 0.857 699 R HN 0.434 nan 8.270 nan 0.000 0.435 700 E N 0.017 120.236 120.200 0.031 0.000 2.085 700 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 700 E C 2.160 178.751 176.600 -0.014 0.000 0.994 700 E CA 1.006 57.409 56.400 0.005 0.000 0.801 700 E CB -0.001 29.698 29.700 -0.002 0.000 0.743 700 E HN 0.188 nan 8.360 nan 0.000 0.453 701 R N 0.366 120.844 120.500 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0.000 0.810 704 E CB -0.159 29.525 29.700 -0.027 0.000 0.742 704 E HN 0.490 nan 8.360 nan 0.000 0.466 705 I N 0.155 120.714 120.570 -0.018 0.000 2.286 705 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 705 I C 2.270 178.382 176.117 -0.009 0.000 1.104 705 I CA 0.585 61.876 61.300 -0.016 0.000 1.397 705 I CB -0.136 37.854 38.000 -0.017 0.000 1.072 705 I HN -0.033 nan 8.210 nan 0.000 0.417 706 V N 1.088 120.999 119.914 -0.005 0.000 2.295 706 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 706 V C 2.456 178.548 176.094 -0.003 0.000 1.049 706 V CA 1.972 64.271 62.300 -0.002 0.000 1.024 706 V CB -0.632 31.192 31.823 0.001 0.000 0.648 706 V HN 0.361 nan 8.190 nan 0.000 0.447 707 K N 0.344 120.742 120.400 -0.005 0.000 2.442 707 K HA -0.089 4.231 4.320 -0.000 0.000 0.198 707 K C 2.142 178.738 176.600 -0.007 0.000 1.042 707 K CA 1.266 57.550 56.287 -0.005 0.000 0.958 707 K CB -0.463 32.034 32.500 -0.006 0.000 0.766 707 K HN 0.340 nan 8.250 nan 0.000 0.474 708 S N -0.551 115.145 115.700 -0.008 0.000 2.481 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