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 1o9k_1_H DATA FIRST_RESID 644 DATA SEQUENCE STSLSLFYKK VYRLAYLRLN TLCERLLSEH PELEHIIWTL FQHTLQNEYE DATA SEQUENCE LMRDRHLDQI MMCSMYGICK VKNIDLKFKI IVTAYKDLPH AVQETFKRVL DATA SEQUENCE IKEEEYDSII VFYNSVFMQR LKTNILQYAS TRPPTLSPIP HIPR 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 644 S HA 0.000 nan 4.470 nan 0.000 0.327 644 S C 0.000 174.616 174.600 0.026 0.000 1.055 644 S CA 0.000 58.207 58.200 0.012 0.000 1.107 644 S CB 0.000 63.204 63.200 0.007 0.000 0.593 645 T N 3.390 117.960 114.554 0.026 0.000 2.699 645 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 645 T C 2.183 176.913 174.700 0.050 0.000 1.036 645 T CA 2.366 64.488 62.100 0.036 0.000 1.147 645 T CB -0.507 68.378 68.868 0.027 0.000 0.862 645 T HN 0.944 nan 8.240 nan 0.000 0.446 646 S N 1.656 117.379 115.700 0.040 0.000 2.368 646 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 646 S C 1.971 176.623 174.600 0.085 0.000 1.030 646 S CA 0.850 59.078 58.200 0.046 0.000 0.999 646 S CB -0.684 62.522 63.200 0.010 0.000 0.844 646 S HN 0.290 nan 8.310 nan 0.000 0.459 647 L N 2.733 124.004 121.223 0.080 0.000 2.072 647 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 647 L C 2.533 179.547 176.870 0.241 0.000 1.079 647 L CA 2.025 56.952 54.840 0.146 0.000 0.752 647 L CB -1.020 41.092 42.059 0.088 0.000 0.906 647 L HN 0.513 nan 8.230 nan 0.000 0.436 648 S N -1.080 114.709 115.700 0.148 0.000 2.428 648 S HA -0.108 4.362 4.470 -0.000 0.000 0.230 648 S C 1.973 176.656 174.600 0.139 0.000 1.014 648 S CA 0.826 59.109 58.200 0.139 0.000 0.957 648 S CB -0.830 62.419 63.200 0.082 0.000 0.784 648 S HN 0.399 nan 8.310 nan 0.000 0.499 649 L N 0.397 121.697 121.223 0.127 0.000 2.109 649 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 649 L C 2.084 179.020 176.870 0.109 0.000 1.086 649 L CA 1.623 56.524 54.840 0.102 0.000 0.760 649 L CB -0.999 41.111 42.059 0.086 0.000 0.910 649 L HN 0.369 nan 8.230 nan 0.000 0.437 650 F N 0.141 120.087 119.950 -0.006 0.000 2.051 650 F HA -0.276 4.251 4.527 -0.000 0.000 0.296 650 F C 2.420 178.136 175.800 -0.139 0.000 1.122 650 F CA 1.778 59.734 58.000 -0.073 0.000 1.201 650 F CB -0.823 38.121 39.000 -0.092 0.000 0.978 650 F HN 0.024 nan 8.300 nan 0.000 0.472 651 Y N 0.797 121.009 120.300 -0.145 0.000 2.207 651 Y HA -0.271 4.279 4.550 -0.000 0.000 0.287 651 Y C 2.600 178.172 175.900 -0.547 0.000 1.156 651 Y CA 2.226 60.042 58.100 -0.473 0.000 1.182 651 Y CB -0.573 37.681 38.460 -0.344 0.000 0.979 651 Y HN 0.146 nan 8.280 nan 0.000 0.521 652 K N 0.535 120.906 120.400 -0.047 0.000 2.057 652 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 652 K C 1.923 178.521 176.600 -0.003 0.000 1.050 652 K CA 1.561 57.889 56.287 0.068 0.000 0.935 652 K CB -0.071 32.492 32.500 0.106 0.000 0.715 652 K HN 0.149 nan 8.250 nan 0.000 0.439 653 K N 0.148 120.481 120.400 -0.112 0.000 2.103 653 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 653 K C 1.981 178.455 176.600 -0.210 0.000 1.052 653 K CA 1.131 57.338 56.287 -0.132 0.000 0.945 653 K CB 0.050 32.468 32.500 -0.136 0.000 0.722 653 K HN -0.012 nan 8.250 nan 0.000 0.443 654 V N 0.873 120.523 119.914 -0.440 0.000 2.407 654 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 654 V C 1.955 177.970 176.094 -0.132 0.000 1.055 654 V CA 1.653 63.683 62.300 -0.451 0.000 1.049 654 V CB -0.549 30.779 31.823 -0.826 0.000 0.662 654 V HN 0.222 nan 8.190 nan 0.000 0.455 655 Y N 0.420 120.725 120.300 0.009 0.000 2.181 655 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 655 Y C 2.657 178.626 175.900 0.115 0.000 1.146 655 Y CA 1.631 59.854 58.100 0.205 0.000 1.164 655 Y CB -0.766 37.863 38.460 0.282 0.000 0.982 655 Y HN 0.168 nan 8.280 nan 0.000 0.515 656 R N 0.219 120.831 120.500 0.187 0.000 2.092 656 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 656 R C 2.221 178.563 176.300 0.070 0.000 1.119 656 R CA 1.038 57.194 56.100 0.095 0.000 0.970 656 R CB -0.496 29.837 30.300 0.055 0.000 0.864 656 R HN 0.363 nan 8.270 nan 0.000 0.440 657 L N 0.296 121.544 121.223 0.041 0.000 2.093 657 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 657 L C 2.327 179.256 176.870 0.098 0.000 1.085 657 L CA 1.566 56.422 54.840 0.027 0.000 0.755 657 L CB -0.518 41.522 42.059 -0.031 0.000 0.904 657 L HN 0.381 nan 8.230 nan 0.000 0.435 658 A N -0.870 122.046 122.820 0.160 0.000 1.873 658 A HA -0.298 4.022 4.320 -0.000 0.000 0.215 658 A C 2.103 179.876 177.584 0.314 0.000 1.186 658 A CA 1.472 53.684 52.037 0.291 0.000 0.616 658 A CB -1.022 18.040 19.000 0.103 0.000 0.823 658 A HN 0.529 nan 8.150 nan 0.000 0.442 659 Y N 0.760 121.041 120.300 -0.033 0.000 2.097 659 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 659 Y C 1.979 177.814 175.900 -0.108 0.000 1.152 659 Y CA 1.960 59.851 58.100 -0.348 0.000 1.136 659 Y CB -0.556 37.393 38.460 -0.852 0.000 0.975 659 Y HN 0.210 nan 8.280 nan 0.000 0.498 660 L N -0.198 120.884 121.223 -0.235 0.000 2.079 660 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 660 L C 2.627 179.391 176.870 -0.176 0.000 1.081 660 L CA 1.658 56.342 54.840 -0.260 0.000 0.752 660 L CB -0.488 41.526 42.059 -0.076 0.000 0.896 660 L HN 0.189 nan 8.230 nan 0.000 0.433 661 R N -0.549 119.936 120.500 -0.025 0.000 2.090 661 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 661 R C 2.300 178.639 176.300 0.065 0.000 1.110 661 R CA 0.830 56.977 56.100 0.078 0.000 0.973 661 R CB -0.192 30.240 30.300 0.219 0.000 0.869 661 R HN 0.334 nan 8.270 nan 0.000 0.440 662 L N 0.990 122.249 121.223 0.059 0.000 2.017 662 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 662 L C 2.133 178.958 176.870 -0.074 0.000 1.073 662 L CA 1.583 56.474 54.840 0.085 0.000 0.745 662 L CB -0.461 41.730 42.059 0.221 0.000 0.894 662 L HN 0.358 nan 8.230 nan 0.000 0.432 663 N N -1.349 117.155 118.700 -0.327 0.000 2.069 663 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 663 N C 1.542 176.964 175.510 -0.146 0.000 1.031 663 N CA 2.042 54.893 53.050 -0.331 0.000 0.852 663 N CB 0.121 38.251 38.487 -0.595 0.000 1.018 663 N HN 0.299 nan 8.380 nan 0.000 0.423 664 T N 1.533 116.018 114.554 -0.116 0.000 2.684 664 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 664 T C 1.921 176.608 174.700 -0.022 0.000 1.036 664 T CA 0.916 62.984 62.100 -0.053 0.000 1.148 664 T CB -0.258 68.591 68.868 -0.032 0.000 0.863 664 T HN 0.207 nan 8.240 nan 0.000 0.436 665 L N 0.174 121.398 121.223 0.002 0.000 2.201 665 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 665 L C 2.682 179.555 176.870 0.005 0.000 1.105 665 L CA 0.691 55.541 54.840 0.017 0.000 0.775 665 L CB -0.521 41.568 42.059 0.050 0.000 0.913 665 L HN 0.404 nan 8.230 nan 0.000 0.440 666 C N -0.287 119.013 119.300 0.001 0.000 2.485 666 C HA -0.054 4.406 4.460 -0.000 0.000 0.278 666 C C 2.085 177.082 174.990 0.010 0.000 1.356 666 C CA 0.138 59.163 59.018 0.012 0.000 1.747 666 C CB -0.532 27.226 27.740 0.030 0.000 2.001 666 C HN 0.437 nan 8.230 nan 0.000 0.501 667 E N 0.059 120.255 120.200 -0.006 0.000 2.365 667 E HA 0.008 4.357 4.350 -0.000 0.000 0.188 667 E C 1.696 178.294 176.600 -0.002 0.000 1.102 667 E CA 0.081 56.479 56.400 -0.004 0.000 0.927 667 E CB 0.115 29.804 29.700 -0.018 0.000 1.073 667 E HN 0.552 nan 8.360 nan 0.000 0.467 668 R N -0.578 119.923 120.500 0.001 0.000 2.725 668 R HA 0.101 4.441 4.340 -0.000 0.000 0.207 668 R C 0.887 177.188 176.300 0.002 0.000 0.924 668 R CA 0.129 56.228 56.100 -0.001 0.000 1.098 668 R CB 0.551 30.846 30.300 -0.007 0.000 1.602 668 R HN 0.043 nan 8.270 nan 0.000 0.615 669 L N 0.248 121.473 121.223 0.003 0.000 2.701 669 L HA 0.363 4.703 4.340 -0.000 0.000 0.238 669 L C 0.581 177.457 176.870 0.010 0.000 1.106 669 L CA 0.688 55.526 54.840 -0.003 0.000 0.898 669 L CB 0.978 43.024 42.059 -0.022 0.000 1.188 669 L HN 0.054 nan 8.230 nan 0.000 0.508 670 L N -1.726 119.518 121.223 0.034 0.000 3.366 670 L HA 0.219 4.559 4.340 -0.000 0.000 0.304 670 L C 1.406 178.351 176.870 0.125 0.000 1.292 670 L CA 0.002 54.892 54.840 0.084 0.000 1.012 670 L CB 0.364 42.450 42.059 0.045 0.000 1.414 670 L HN -0.029 nan 8.230 nan 0.000 0.603 671 S N 0.119 115.867 115.700 0.080 0.000 2.441 671 S HA -0.196 4.274 4.470 -0.000 0.000 0.242 671 S C 1.350 175.975 174.600 0.043 0.000 1.018 671 S CA 1.479 59.710 58.200 0.051 0.000 0.988 671 S CB -0.130 63.088 63.200 0.029 0.000 0.778 671 S HN 0.547 nan 8.310 nan 0.000 0.498 672 E N -0.174 120.071 120.200 0.075 0.000 2.476 672 E HA 0.106 4.456 4.350 -0.000 0.000 0.196 672 E C -0.583 175.804 176.600 -0.354 0.000 1.029 672 E CA 0.047 56.389 56.400 -0.098 0.000 0.896 672 E CB 0.344 29.960 29.700 -0.139 0.000 1.012 672 E HN 0.581 nan 8.360 nan 0.000 0.475 673 H N -1.386 117.688 119.070 0.006 0.000 2.616 673 H HA 0.167 4.723 4.556 -0.000 0.000 0.229 673 H C -2.177 173.165 175.328 0.023 0.000 1.418 673 H CA -1.813 54.242 56.048 0.010 0.000 1.248 673 H CB 0.394 30.157 29.762 0.001 0.000 1.822 673 H HN 0.043 nan 8.280 nan 0.000 0.522 674 P HA -0.239 nan 4.420 nan 0.000 0.220 674 P C 1.682 179.044 177.300 0.104 0.000 1.144 674 P CA 1.279 64.427 63.100 0.081 0.000 0.800 674 P CB 0.475 32.204 31.700 0.048 0.000 0.772 675 E N 0.199 120.462 120.200 0.105 0.000 2.208 675 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 675 E C 1.848 178.523 176.600 0.125 0.000 0.988 675 E CA 0.895 57.363 56.400 0.113 0.000 0.828 675 E CB -1.274 28.480 29.700 0.090 0.000 0.763 675 E HN 0.265 nan 8.360 nan 0.000 0.478 676 L N 1.108 122.400 121.223 0.115 0.000 1.955 676 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 676 L C 2.955 179.904 176.870 0.132 0.000 1.072 676 L CA 2.155 57.048 54.840 0.088 0.000 0.755 676 L CB -0.905 41.186 42.059 0.054 0.000 0.888 676 L HN 0.194 nan 8.230 nan 0.000 0.432 677 E N -0.256 120.038 120.200 0.156 0.000 2.149 677 E HA -0.388 3.962 4.350 -0.000 0.000 0.215 677 E C 2.217 179.029 176.600 0.352 0.000 1.055 677 E CA 2.220 58.750 56.400 0.217 0.000 0.870 677 E CB -0.185 29.625 29.700 0.184 0.000 0.764 677 E HN 0.463 nan 8.360 nan 0.000 0.463 678 H N -0.029 119.166 119.070 0.208 0.000 2.462 678 H HA 0.028 4.584 4.556 -0.000 0.000 0.292 678 H C 1.900 177.371 175.328 0.238 0.000 1.049 678 H CA 1.382 57.578 56.048 0.246 0.000 1.334 678 H CB -0.038 29.823 29.762 0.166 0.000 1.404 678 H HN 0.280 nan 8.280 nan 0.000 0.544 679 I N -0.634 120.043 120.570 0.179 0.000 2.400 679 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 679 I C 2.129 178.247 176.117 0.003 0.000 1.109 679 I CA 0.660 61.967 61.300 0.012 0.000 1.425 679 I CB -0.122 37.845 38.000 -0.054 0.000 1.094 679 I HN 0.133 nan 8.210 nan 0.000 0.425 680 I N 0.447 121.077 120.570 0.099 0.000 2.163 680 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 680 I C 2.540 178.847 176.117 0.317 0.000 1.085 680 I CA 1.674 63.059 61.300 0.142 0.000 1.347 680 I CB -0.525 37.577 38.000 0.169 0.000 1.044 680 I HN 0.492 nan 8.210 nan 0.000 0.408 681 W N 1.995 123.459 121.300 0.272 0.000 2.364 681 W HA -0.232 4.428 4.660 -0.000 0.000 0.281 681 W C 2.023 178.700 176.519 0.264 0.000 1.219 681 W CA 1.814 59.361 57.345 0.337 0.000 1.220 681 W CB -0.185 29.487 29.460 0.353 0.000 1.127 681 W HN 0.161 nan 8.180 nan 0.000 0.556 682 T N 1.359 115.963 114.554 0.083 0.000 2.896 682 T HA -0.164 4.186 4.350 -0.000 0.000 0.263 682 T C 1.912 176.637 174.700 0.042 0.000 1.050 682 T CA 1.143 63.228 62.100 -0.024 0.000 1.140 682 T CB -0.486 68.427 68.868 0.075 0.000 0.877 682 T HN 0.168 nan 8.240 nan 0.000 0.457 683 L N 0.142 121.430 121.223 0.107 0.000 2.044 683 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 683 L C 2.336 179.368 176.870 0.271 0.000 1.075 683 L CA 1.437 56.407 54.840 0.216 0.000 0.747 683 L CB -0.425 41.721 42.059 0.145 0.000 0.903 683 L HN 0.175 nan 8.230 nan 0.000 0.435 684 F N 1.076 121.045 119.950 0.031 0.000 2.091 684 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 684 F C 2.726 178.447 175.800 -0.130 0.000 1.103 684 F CA 1.844 59.860 58.000 0.027 0.000 1.228 684 F CB -0.811 38.242 39.000 0.088 0.000 0.984 684 F HN 0.262 nan 8.300 nan 0.000 0.477 685 Q N -0.461 119.092 119.800 -0.412 0.000 2.046 685 Q HA -0.262 4.078 4.340 -0.000 0.000 0.200 685 Q C 2.336 178.277 176.000 -0.099 0.000 0.975 685 Q CA 2.039 57.504 55.803 -0.564 0.000 0.836 685 Q CB -0.750 27.347 28.738 -1.068 0.000 0.896 685 Q HN 0.664 nan 8.270 nan 0.000 0.428 686 H N 0.021 119.037 119.070 -0.090 0.000 2.387 686 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 686 H C 1.740 177.124 175.328 0.093 0.000 1.099 686 H CA 2.434 58.490 56.048 0.013 0.000 1.315 686 H CB -0.138 29.643 29.762 0.032 0.000 1.380 686 H HN 0.168 nan 8.280 nan 0.000 0.513 687 T N 1.066 115.616 114.554 -0.008 0.000 2.643 687 T HA -0.138 4.212 4.350 -0.000 0.000 0.264 687 T C 2.244 177.008 174.700 0.108 0.000 1.045 687 T CA 1.639 63.745 62.100 0.010 0.000 1.155 687 T CB -0.472 68.531 68.868 0.226 0.000 0.863 687 T HN 0.260 nan 8.240 nan 0.000 0.420 688 L N 0.800 122.162 121.223 0.231 0.000 2.127 688 L HA -0.180 4.160 4.340 -0.000 0.000 0.211 688 L C 2.817 179.920 176.870 0.389 0.000 1.089 688 L CA 1.436 56.470 54.840 0.323 0.000 0.757 688 L CB -0.452 41.800 42.059 0.321 0.000 0.899 688 L HN 0.363 nan 8.230 nan 0.000 0.434 689 Q N -0.462 119.483 119.800 0.240 0.000 2.165 689 Q HA -0.061 4.279 4.340 -0.000 0.000 0.197 689 Q C 1.500 177.577 176.000 0.128 0.000 0.952 689 Q CA 0.855 56.745 55.803 0.145 0.000 0.848 689 Q CB 0.414 29.198 28.738 0.078 0.000 0.931 689 Q HN 0.498 nan 8.270 nan 0.000 0.470 690 N N -0.309 118.399 118.700 0.012 0.000 2.227 690 N HA 0.032 4.772 4.740 -0.000 0.000 0.196 690 N C -0.296 175.201 175.510 -0.022 0.000 1.142 690 N CA 0.312 53.363 53.050 0.002 0.000 0.887 690 N CB 0.955 39.356 38.487 -0.143 0.000 1.022 690 N HN 0.136 nan 8.380 nan 0.000 0.500 691 E N 0.709 120.879 120.200 -0.050 0.000 3.646 691 E HA 0.077 4.427 4.350 -0.000 0.000 0.211 691 E C 0.399 176.971 176.600 -0.048 0.000 1.034 691 E CA -0.426 55.905 56.400 -0.116 0.000 1.341 691 E CB -0.318 29.305 29.700 -0.128 0.000 1.202 691 E HN 0.480 nan 8.360 nan 0.000 0.447 692 Y N -0.230 120.109 120.300 0.065 0.000 2.403 692 Y HA 0.022 4.572 4.550 -0.000 0.000 0.291 692 Y C 1.575 177.534 175.900 0.099 0.000 1.143 692 Y CA 0.597 58.767 58.100 0.116 0.000 1.257 692 Y CB -0.058 38.495 38.460 0.155 0.000 0.984 692 Y HN -0.078 nan 8.280 nan 0.000 0.550 693 E N 0.839 120.815 120.200 -0.373 0.000 2.268 693 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 693 E C 2.006 178.598 176.600 -0.012 0.000 0.995 693 E CA 0.403 56.699 56.400 -0.174 0.000 0.836 693 E CB -0.093 29.455 29.700 -0.252 0.000 0.763 693 E HN 0.472 nan 8.360 nan 0.000 0.491 694 L N 0.186 121.423 121.223 0.024 0.000 2.191 694 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 694 L C 2.044 179.021 176.870 0.178 0.000 1.103 694 L CA 1.164 56.087 54.840 0.139 0.000 0.769 694 L CB -0.734 41.435 42.059 0.183 0.000 0.908 694 L HN 0.194 nan 8.230 nan 0.000 0.438 695 M N -1.178 118.520 119.600 0.163 0.000 2.506 695 M HA -0.026 4.454 4.480 -0.000 0.000 0.260 695 M C 1.022 177.390 176.300 0.114 0.000 1.104 695 M CA 0.221 55.617 55.300 0.159 0.000 1.112 695 M CB -0.693 32.019 32.600 0.186 0.000 1.401 695 M HN 0.075 nan 8.290 nan 0.000 0.473 696 R N 2.655 123.214 120.500 0.100 0.000 2.513 696 R HA -0.093 4.247 4.340 -0.000 0.000 0.333 696 R C -0.383 175.951 176.300 0.056 0.000 0.925 696 R CA 0.652 56.797 56.100 0.075 0.000 1.072 696 R CB -0.254 30.082 30.300 0.060 0.000 0.914 696 R HN 0.294 nan 8.270 nan 0.000 0.408 697 D N 1.807 122.242 120.400 0.059 0.000 3.041 697 D HA -0.199 4.441 4.640 -0.000 0.000 0.220 697 D C -0.371 175.967 176.300 0.064 0.000 1.157 697 D CA 1.169 55.208 54.000 0.064 0.000 0.876 697 D CB -0.463 40.374 40.800 0.062 0.000 1.107 697 D HN 0.644 nan 8.370 nan 0.000 0.422 698 R N -0.906 119.627 120.500 0.055 0.000 3.018 698 R HA 0.507 4.847 4.340 -0.000 0.000 0.243 698 R C -0.173 176.186 176.300 0.098 0.000 1.315 698 R CA -0.720 55.403 56.100 0.038 0.000 1.039 698 R CB 1.801 32.075 30.300 -0.043 0.000 1.315 698 R HN 0.071 nan 8.270 nan 0.000 0.492 699 H N 1.246 120.315 119.070 -0.000 0.000 2.495 699 H HA 0.193 4.749 4.556 -0.000 0.000 0.348 699 H C 0.899 176.282 175.328 0.092 0.000 1.113 699 H CA -0.273 55.806 56.048 0.051 0.000 1.195 699 H CB 1.664 31.448 29.762 0.036 0.000 1.521 699 H HN 0.479 nan 8.280 nan 0.000 0.509 700 L N 2.979 124.254 121.223 0.087 0.000 2.021 700 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 700 L C 1.103 178.210 176.870 0.396 0.000 1.074 700 L CA 1.878 56.876 54.840 0.263 0.000 0.760 700 L CB -0.054 42.106 42.059 0.169 0.000 0.889 700 L HN 0.659 nan 8.230 nan 0.000 0.433 701 D N -0.804 119.943 120.400 0.577 0.000 2.263 701 D HA -0.183 4.457 4.640 -0.000 0.000 0.208 701 D C 2.229 178.560 176.300 0.051 0.000 0.971 701 D CA 0.813 55.012 54.000 0.331 0.000 0.867 701 D CB -0.029 40.994 40.800 0.373 0.000 0.929 701 D HN 0.532 nan 8.370 nan 0.000 0.492 702 Q N -0.236 119.617 119.800 0.089 0.000 2.046 702 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 702 Q C 2.008 178.012 176.000 0.006 0.000 0.975 702 Q CA 0.709 56.497 55.803 -0.026 0.000 0.836 702 Q CB 0.026 28.708 28.738 -0.092 0.000 0.896 702 Q HN 0.241 nan 8.270 nan 0.000 0.428 703 I N 0.742 121.359 120.570 0.078 0.000 2.226 703 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 703 I C 2.380 178.289 176.117 -0.346 0.000 1.100 703 I CA 1.373 62.719 61.300 0.077 0.000 1.374 703 I CB -0.561 37.614 38.000 0.292 0.000 1.057 703 I HN 0.283 nan 8.210 nan 0.000 0.413 704 M N -0.120 119.124 119.600 -0.593 0.000 2.082 704 M HA -0.311 4.169 4.480 -0.000 0.000 0.258 704 M C 2.407 178.478 176.300 -0.382 0.000 1.071 704 M CA 2.102 56.894 55.300 -0.847 0.000 1.103 704 M CB -0.158 32.251 32.600 -0.318 0.000 1.307 704 M HN 0.138 nan 8.290 nan 0.000 0.409 705 M N -0.644 118.826 119.600 -0.217 0.000 2.149 705 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 705 M C 2.300 178.444 176.300 -0.261 0.000 1.064 705 M CA 1.514 56.710 55.300 -0.173 0.000 1.102 705 M CB -0.805 31.764 32.600 -0.050 0.000 1.369 705 M HN 0.522 nan 8.290 nan 0.000 0.408 706 C N -0.431 118.701 119.300 -0.280 0.000 2.446 706 C HA -0.044 4.416 4.460 -0.000 0.000 0.279 706 C C 2.981 177.646 174.990 -0.541 0.000 1.366 706 C CA 0.856 59.551 59.018 -0.537 0.000 1.763 706 C CB -0.813 26.216 27.740 -1.185 0.000 1.929 706 C HN 0.531 nan 8.230 nan 0.000 0.509 707 S N 0.674 116.190 115.700 -0.308 0.000 2.406 707 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 707 S C 1.792 176.364 174.600 -0.048 0.000 1.020 707 S CA 1.241 59.450 58.200 0.015 0.000 0.965 707 S CB -0.204 62.997 63.200 0.001 0.000 0.798 707 S HN 0.597 nan 8.310 nan 0.000 0.488 708 M N -0.686 118.825 119.600 -0.148 0.000 2.123 708 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 708 M C 2.014 178.193 176.300 -0.202 0.000 1.069 708 M CA 1.451 56.664 55.300 -0.145 0.000 1.133 708 M CB -0.519 31.985 32.600 -0.161 0.000 1.356 708 M HN 0.283 nan 8.290 nan 0.000 0.415 709 Y N 1.194 121.190 120.300 -0.507 0.000 2.200 709 Y HA -0.069 4.481 4.550 -0.000 0.000 0.290 709 Y C 2.395 178.043 175.900 -0.421 0.000 1.137 709 Y CA 1.623 59.340 58.100 -0.640 0.000 1.163 709 Y CB -0.800 36.987 38.460 -1.123 0.000 0.988 709 Y HN 0.167 nan 8.280 nan 0.000 0.518 710 G N 0.139 108.843 108.800 -0.159 0.000 2.421 710 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 710 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 710 G C 1.738 176.640 174.900 0.003 0.000 1.171 710 G CA 1.240 46.411 45.100 0.117 0.000 0.775 710 G HN 0.459 nan 8.290 nan 0.000 0.543 711 I N 0.125 120.658 120.570 -0.062 0.000 2.546 711 I HA -0.100 4.070 4.170 -0.000 0.000 0.255 711 I C 2.417 178.451 176.117 -0.139 0.000 1.163 711 I CA 0.314 61.542 61.300 -0.119 0.000 1.457 711 I CB -0.081 37.815 38.000 -0.173 0.000 1.092 711 I HN 0.194 nan 8.210 nan 0.000 0.434 712 C N 0.440 119.619 119.300 -0.202 0.000 2.468 712 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 712 C C 2.690 177.531 174.990 -0.248 0.000 1.400 712 C CA 0.354 59.231 59.018 -0.235 0.000 1.770 712 C CB -0.636 26.930 27.740 -0.291 0.000 1.905 712 C HN 0.356 nan 8.230 nan 0.000 0.519 713 K N 1.163 121.393 120.400 -0.284 0.000 2.062 713 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 713 K C 2.087 178.629 176.600 -0.097 0.000 1.051 713 K CA 1.465 57.613 56.287 -0.231 0.000 0.941 713 K CB -0.680 31.677 32.500 -0.239 0.000 0.719 713 K HN 0.543 nan 8.250 nan 0.000 0.440 714 V N -0.572 119.313 119.914 -0.047 0.000 2.453 714 V HA -0.021 4.099 4.120 -0.000 0.000 0.247 714 V C 1.308 177.403 176.094 0.001 0.000 1.048 714 V CA 1.194 63.499 62.300 0.008 0.000 1.049 714 V CB -0.397 31.467 31.823 0.067 0.000 0.672 714 V HN 0.001 nan 8.190 nan 0.000 0.457 715 K N 1.084 121.468 120.400 -0.026 0.000 2.627 715 K HA 0.162 4.482 4.320 -0.000 0.000 0.212 715 K C 0.296 176.876 176.600 -0.033 0.000 1.041 715 K CA 0.174 56.452 56.287 -0.016 0.000 1.205 715 K CB -1.007 31.479 32.500 -0.022 0.000 0.936 715 K HN 0.645 nan 8.250 nan 0.000 0.489 716 N N 0.993 119.666 118.700 -0.044 0.000 2.693 716 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 716 N C -0.286 175.185 175.510 -0.066 0.000 1.033 716 N CA 0.717 53.738 53.050 -0.048 0.000 0.747 716 N CB -0.827 37.648 38.487 -0.019 0.000 0.964 716 N HN 0.296 nan 8.380 nan 0.000 0.540 717 I N -0.688 119.813 120.570 -0.115 0.000 2.934 717 I HA 0.242 4.412 4.170 -0.000 0.000 0.315 717 I C 0.688 176.707 176.117 -0.164 0.000 0.997 717 I CA -0.326 60.879 61.300 -0.158 0.000 1.184 717 I CB 1.150 38.989 38.000 -0.268 0.000 1.400 717 I HN -0.011 nan 8.210 nan 0.000 0.549 718 D N 3.228 123.538 120.400 -0.151 0.000 2.458 718 D HA 0.380 5.020 4.640 -0.000 0.000 0.258 718 D C -1.251 174.977 176.300 -0.119 0.000 1.134 718 D CA -0.228 53.701 54.000 -0.118 0.000 0.915 718 D CB 0.248 41.011 40.800 -0.063 0.000 1.028 718 D HN 0.238 nan 8.370 nan 0.000 0.508 719 L N 3.662 124.796 121.223 -0.149 0.000 2.433 719 L HA 0.402 4.742 4.340 -0.000 0.000 0.256 719 L C -0.335 176.532 176.870 -0.005 0.000 1.063 719 L CA -0.582 54.193 54.840 -0.108 0.000 0.922 719 L CB 0.499 42.462 42.059 -0.161 0.000 1.238 719 L HN 0.145 nan 8.230 nan 0.000 0.466 720 K N 2.100 122.533 120.400 0.055 0.000 2.469 720 K HA -0.016 4.304 4.320 -0.000 0.000 0.274 720 K C 0.732 177.392 176.600 0.101 0.000 0.983 720 K CA 0.158 56.548 56.287 0.173 0.000 0.974 720 K CB 0.646 33.201 32.500 0.093 0.000 0.913 720 K HN 0.359 nan 8.250 nan 0.000 0.493 721 F N 2.152 122.054 119.950 -0.080 0.000 2.171 721 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 721 F C 2.294 177.963 175.800 -0.218 0.000 1.090 721 F CA 1.527 59.324 58.000 -0.340 0.000 1.293 721 F CB -0.080 38.556 39.000 -0.607 0.000 1.013 721 F HN 0.590 nan 8.300 nan 0.000 0.486 722 K N 0.016 120.450 120.400 0.057 0.000 2.113 722 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 722 K C 1.943 178.518 176.600 -0.042 0.000 1.047 722 K CA 1.339 57.614 56.287 -0.020 0.000 0.928 722 K CB -0.162 32.332 32.500 -0.009 0.000 0.716 722 K HN 0.203 nan 8.250 nan 0.000 0.446 723 I N 0.822 121.377 120.570 -0.026 0.000 2.406 723 I HA -0.197 3.973 4.170 -0.000 0.000 0.249 723 I C 2.192 178.277 176.117 -0.052 0.000 1.122 723 I CA 1.005 62.281 61.300 -0.039 0.000 1.431 723 I CB -0.648 37.333 38.000 -0.031 0.000 1.087 723 I HN 0.184 nan 8.210 nan 0.000 0.424 724 I N 0.490 121.018 120.570 -0.070 0.000 2.142 724 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 724 I C 2.629 178.727 176.117 -0.032 0.000 1.078 724 I CA 1.177 62.433 61.300 -0.073 0.000 1.343 724 I CB -0.475 37.417 38.000 -0.181 0.000 1.046 724 I HN -0.030 nan 8.210 nan 0.000 0.405 725 V N 0.439 120.304 119.914 -0.081 0.000 2.332 725 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 725 V C 2.508 178.497 176.094 -0.174 0.000 1.055 725 V CA 2.501 64.659 62.300 -0.237 0.000 1.038 725 V CB -0.975 30.473 31.823 -0.625 0.000 0.651 725 V HN 0.476 nan 8.190 nan 0.000 0.450 726 T N -0.029 114.442 114.554 -0.137 0.000 2.803 726 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 726 T C 1.933 176.606 174.700 -0.046 0.000 1.052 726 T CA 1.648 63.695 62.100 -0.088 0.000 1.136 726 T CB -0.282 68.546 68.868 -0.065 0.000 0.864 726 T HN 0.601 nan 8.240 nan 0.000 0.467 727 A N -0.124 122.682 122.820 -0.023 0.000 1.903 727 A HA 0.051 4.371 4.320 -0.000 0.000 0.213 727 A C 2.015 179.604 177.584 0.008 0.000 1.185 727 A CA 0.944 52.976 52.037 -0.008 0.000 0.628 727 A CB -0.886 18.115 19.000 0.000 0.000 0.830 727 A HN 0.551 nan 8.150 nan 0.000 0.446 728 Y N 1.433 121.695 120.300 -0.064 0.000 2.128 728 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 728 Y C 1.903 177.786 175.900 -0.027 0.000 1.154 728 Y CA 2.266 60.345 58.100 -0.034 0.000 1.149 728 Y CB -0.207 38.244 38.460 -0.015 0.000 0.976 728 Y HN 0.249 nan 8.280 nan 0.000 0.505 729 K N -0.030 120.357 120.400 -0.022 0.000 2.589 729 K HA -0.164 4.156 4.320 -0.000 0.000 0.195 729 K C 0.610 177.130 176.600 -0.134 0.000 1.040 729 K CA 1.140 57.399 56.287 -0.046 0.000 0.950 729 K CB -0.131 32.395 32.500 0.042 0.000 0.781 729 K HN 0.465 nan 8.250 nan 0.000 0.486 730 D N 0.342 120.644 120.400 -0.162 0.000 2.379 730 D HA 0.088 4.728 4.640 -0.000 0.000 0.208 730 D C 0.436 176.643 176.300 -0.155 0.000 1.065 730 D CA 0.121 54.046 54.000 -0.125 0.000 0.848 730 D CB 0.384 41.139 40.800 -0.075 0.000 0.949 730 D HN 0.099 nan 8.370 nan 0.000 0.509 731 L N 2.476 123.538 121.223 -0.268 0.000 2.426 731 L HA 0.115 4.455 4.340 -0.000 0.000 0.271 731 L C -0.807 175.944 176.870 -0.199 0.000 1.169 731 L CA -1.228 53.479 54.840 -0.223 0.000 0.836 731 L CB 0.420 42.299 42.059 -0.301 0.000 1.112 731 L HN -0.182 nan 8.230 nan 0.000 0.465 732 P HA -0.190 nan 4.420 nan 0.000 0.219 732 P C 0.818 178.116 177.300 -0.003 0.000 1.146 732 P CA 1.663 64.751 63.100 -0.019 0.000 0.808 732 P CB -0.094 31.624 31.700 0.031 0.000 0.779 733 H N -2.006 117.030 119.070 -0.056 0.000 2.575 733 H HA 0.570 5.126 4.556 -0.000 0.000 0.267 733 H C 0.701 176.005 175.328 -0.040 0.000 0.966 733 H CA -0.145 55.890 56.048 -0.023 0.000 1.165 733 H CB -0.543 29.233 29.762 0.023 0.000 1.433 733 H HN -0.017 nan 8.280 nan 0.000 0.544 734 A N 1.480 123.881 122.820 -0.699 0.000 2.546 734 A HA 0.365 4.685 4.320 -0.000 0.000 0.243 734 A C -0.215 177.243 177.584 -0.210 0.000 1.063 734 A CA -0.091 51.568 52.037 -0.630 0.000 0.757 734 A CB 0.100 18.570 19.000 -0.883 0.000 0.991 734 A HN 0.286 nan 8.150 nan 0.000 0.503 735 V N 3.803 123.666 119.914 -0.086 0.000 2.540 735 V HA 0.160 4.280 4.120 -0.000 0.000 0.302 735 V C 1.026 177.025 176.094 -0.157 0.000 1.035 735 V CA -0.464 61.789 62.300 -0.078 0.000 0.873 735 V CB 1.666 33.452 31.823 -0.063 0.000 0.992 735 V HN 1.112 nan 8.190 nan 0.000 0.428 736 Q N 1.779 121.435 119.800 -0.240 0.000 2.226 736 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 736 Q C 1.738 177.121 176.000 -1.028 0.000 0.975 736 Q CA 1.531 56.911 55.803 -0.705 0.000 0.866 736 Q CB 0.223 28.804 28.738 -0.262 0.000 0.915 736 Q HN 0.831 nan 8.270 nan 0.000 0.440 737 E N 0.241 120.142 120.200 -0.499 0.000 2.171 737 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 737 E C 1.565 177.912 176.600 -0.422 0.000 0.997 737 E CA 1.366 57.535 56.400 -0.384 0.000 0.810 737 E CB 0.164 29.732 29.700 -0.219 0.000 0.738 737 E HN 0.264 nan 8.360 nan 0.000 0.467 738 T N 0.244 114.536 114.554 -0.437 0.000 2.803 738 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 738 T C 1.218 175.717 174.700 -0.335 0.000 1.052 738 T CA 1.579 63.457 62.100 -0.370 0.000 1.136 738 T CB -0.252 68.401 68.868 -0.360 0.000 0.864 738 T HN 0.373 nan 8.240 nan 0.000 0.467 739 F N -0.478 119.364 119.950 -0.180 0.000 2.704 739 F HA 0.559 5.086 4.527 -0.000 0.000 0.304 739 F C 1.618 177.327 175.800 -0.152 0.000 1.094 739 F CA -0.614 57.262 58.000 -0.206 0.000 1.275 739 F CB -0.065 38.810 39.000 -0.209 0.000 1.073 739 F HN -0.099 nan 8.300 nan 0.000 0.586 740 K N 0.574 120.811 120.400 -0.272 0.000 2.354 740 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 740 K C 0.554 177.109 176.600 -0.075 0.000 1.045 740 K CA -0.009 56.212 56.287 -0.109 0.000 1.026 740 K CB 0.532 32.935 32.500 -0.160 0.000 0.866 740 K HN 0.052 nan 8.250 nan 0.000 0.530 741 R N 1.660 122.103 120.500 -0.094 0.000 2.547 741 R HA 0.216 4.556 4.340 -0.000 0.000 0.280 741 R C -1.670 174.712 176.300 0.135 0.000 1.630 741 R CA -0.118 55.987 56.100 0.009 0.000 1.470 741 R CB 0.843 31.070 30.300 -0.122 0.000 1.178 741 R HN -0.161 nan 8.270 nan 0.000 0.591 742 V N 4.379 124.365 119.914 0.120 0.000 2.459 742 V HA 0.304 4.424 4.120 -0.000 0.000 0.295 742 V C 0.694 176.694 176.094 -0.157 0.000 1.029 742 V CA -0.977 61.292 62.300 -0.050 0.000 0.874 742 V CB 1.963 33.641 31.823 -0.241 0.000 0.985 742 V HN 0.568 nan 8.190 nan 0.000 0.438 743 L N 5.204 126.215 121.223 -0.353 0.000 2.513 743 L HA 0.112 4.452 4.340 -0.000 0.000 0.272 743 L C 0.308 177.016 176.870 -0.270 0.000 1.187 743 L CA 0.454 54.906 54.840 -0.647 0.000 0.895 743 L CB 0.583 42.381 42.059 -0.435 0.000 1.147 743 L HN 0.616 nan 8.230 nan 0.000 0.483 744 I N 3.804 124.232 120.570 -0.237 0.000 4.056 744 I HA 0.137 4.307 4.170 -0.000 0.000 0.232 744 I C 0.936 177.034 176.117 -0.033 0.000 1.031 744 I CA 0.601 61.893 61.300 -0.014 0.000 1.571 744 I CB -0.666 37.331 38.000 -0.005 0.000 1.470 744 I HN 0.545 nan 8.210 nan 0.000 0.463 745 K N 0.930 121.289 120.400 -0.068 0.000 2.288 745 K HA 0.182 4.502 4.320 -0.000 0.000 0.234 745 K C 1.191 177.749 176.600 -0.070 0.000 1.037 745 K CA -0.594 55.665 56.287 -0.047 0.000 0.914 745 K CB 1.025 33.509 32.500 -0.027 0.000 1.197 745 K HN 0.166 nan 8.250 nan 0.000 0.471 746 E N 1.653 121.830 120.200 -0.038 0.000 2.654 746 E HA -0.389 3.961 4.350 -0.000 0.000 0.247 746 E C 0.286 176.866 176.600 -0.033 0.000 0.985 746 E CA 2.148 58.532 56.400 -0.026 0.000 1.260 746 E CB -0.399 29.297 29.700 -0.007 0.000 1.214 746 E HN 0.735 nan 8.360 nan 0.000 0.499 747 E N 0.751 120.942 120.200 -0.016 0.000 2.714 747 E HA 0.155 4.505 4.350 -0.000 0.000 0.219 747 E C -0.379 176.259 176.600 0.063 0.000 0.979 747 E CA -0.158 56.263 56.400 0.035 0.000 1.092 747 E CB 0.731 30.477 29.700 0.077 0.000 1.049 747 E HN 0.188 nan 8.360 nan 0.000 0.487 748 E N 0.446 120.622 120.200 -0.039 0.000 2.231 748 E HA 0.247 4.597 4.350 -0.000 0.000 0.277 748 E C -1.473 175.037 176.600 -0.150 0.000 0.999 748 E CA -0.328 56.075 56.400 0.006 0.000 0.827 748 E CB 0.544 30.247 29.700 0.003 0.000 1.101 748 E HN -0.063 nan 8.360 nan 0.000 0.393 749 Y N 1.935 122.235 120.300 0.000 0.000 2.587 749 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 749 Y C 0.137 176.033 175.900 -0.006 0.000 1.065 749 Y CA -0.546 57.548 58.100 -0.010 0.000 1.126 749 Y CB 2.079 40.523 38.460 -0.027 0.000 1.279 749 Y HN 0.531 nan 8.280 nan 0.000 0.489 750 D N -1.162 119.319 120.400 0.135 0.000 2.755 750 D HA 0.143 4.783 4.640 -0.000 0.000 0.277 750 D C -1.048 175.279 176.300 0.046 0.000 1.261 750 D CA -0.286 53.758 54.000 0.073 0.000 0.759 750 D CB 1.764 42.595 40.800 0.051 0.000 1.279 750 D HN 0.547 nan 8.370 nan 0.000 0.420 751 S N 0.030 115.740 115.700 0.017 0.000 2.592 751 S HA 0.046 4.516 4.470 -0.000 0.000 0.256 751 S C 1.615 176.184 174.600 -0.052 0.000 1.369 751 S CA -0.306 57.883 58.200 -0.019 0.000 0.984 751 S CB 0.464 63.640 63.200 -0.040 0.000 0.919 751 S HN 0.542 nan 8.310 nan 0.000 0.576 752 I N 0.117 120.594 120.570 -0.155 0.000 2.617 752 I HA -0.040 4.130 4.170 -0.000 0.000 0.256 752 I C 1.751 177.626 176.117 -0.404 0.000 1.167 752 I CA 0.856 62.008 61.300 -0.246 0.000 1.469 752 I CB -0.149 37.623 38.000 -0.381 0.000 1.098 752 I HN 0.667 nan 8.210 nan 0.000 0.436 753 I N -0.204 120.046 120.570 -0.533 0.000 2.286 753 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 753 I C 2.392 178.473 176.117 -0.060 0.000 1.104 753 I CA 0.994 62.044 61.300 -0.417 0.000 1.397 753 I CB -0.365 37.437 38.000 -0.330 0.000 1.072 753 I HN 0.061 nan 8.210 nan 0.000 0.417 754 V N 0.863 120.759 119.914 -0.030 0.000 2.515 754 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 754 V C 2.286 178.425 176.094 0.074 0.000 1.058 754 V CA 1.592 63.910 62.300 0.030 0.000 1.064 754 V CB -0.705 31.135 31.823 0.028 0.000 0.675 754 V HN 0.345 nan 8.190 nan 0.000 0.461 755 F N 0.483 120.412 119.950 -0.036 0.000 2.102 755 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 755 F C 2.291 178.146 175.800 0.091 0.000 1.105 755 F CA 1.907 59.912 58.000 0.007 0.000 1.239 755 F CB -0.694 38.299 39.000 -0.011 0.000 0.991 755 F HN 0.264 nan 8.300 nan 0.000 0.474 756 Y N 1.667 121.877 120.300 -0.151 0.000 2.097 756 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 756 Y C 2.361 178.246 175.900 -0.024 0.000 1.152 756 Y CA 2.446 60.487 58.100 -0.098 0.000 1.136 756 Y CB -0.972 37.550 38.460 0.103 0.000 0.975 756 Y HN 0.103 nan 8.280 nan 0.000 0.498 757 N N -0.714 117.942 118.700 -0.074 0.000 2.459 757 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 757 N C 1.517 176.935 175.510 -0.153 0.000 1.046 757 N CA 1.311 54.284 53.050 -0.129 0.000 0.904 757 N CB 0.025 38.541 38.487 0.050 0.000 0.964 757 N HN 0.313 nan 8.380 nan 0.000 0.444 758 S N -0.753 114.860 115.700 -0.146 0.000 2.506 758 S HA 0.162 4.632 4.470 -0.000 0.000 0.219 758 S C 1.795 176.301 174.600 -0.157 0.000 1.031 758 S CA -0.153 57.978 58.200 -0.114 0.000 0.911 758 S CB 0.924 64.095 63.200 -0.048 0.000 0.812 758 S HN 0.021 nan 8.310 nan 0.000 0.497 759 V N -0.396 119.350 119.914 -0.279 0.000 3.278 759 V HA 0.250 4.370 4.120 -0.000 0.000 0.215 759 V C 1.352 177.220 176.094 -0.376 0.000 1.287 759 V CA 0.047 62.168 62.300 -0.298 0.000 1.302 759 V CB -0.790 30.886 31.823 -0.247 0.000 1.228 759 V HN 0.405 nan 8.190 nan 0.000 0.523 760 F N 1.248 120.713 119.950 -0.808 0.000 2.065 760 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 760 F C 2.485 178.069 175.800 -0.360 0.000 1.112 760 F CA 2.912 60.596 58.000 -0.526 0.000 1.212 760 F CB -0.086 38.632 39.000 -0.469 0.000 0.975 760 F HN 0.134 nan 8.300 nan 0.000 0.476 761 M N -0.163 119.214 119.600 -0.371 0.000 2.229 761 M HA -0.194 4.286 4.480 -0.000 0.000 0.264 761 M C 1.867 178.005 176.300 -0.269 0.000 1.063 761 M CA 1.427 56.484 55.300 -0.406 0.000 1.114 761 M CB -0.252 31.904 32.600 -0.739 0.000 1.387 761 M HN 0.225 nan 8.290 nan 0.000 0.420 762 Q N 0.442 120.089 119.800 -0.255 0.000 2.046 762 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 762 Q C 2.121 178.024 176.000 -0.160 0.000 0.975 762 Q CA 1.615 57.313 55.803 -0.175 0.000 0.836 762 Q CB -0.717 27.931 28.738 -0.150 0.000 0.896 762 Q HN 0.496 nan 8.270 nan 0.000 0.428 763 R N 0.778 121.159 120.500 -0.199 0.000 2.189 763 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 763 R C 1.510 177.702 176.300 -0.180 0.000 1.074 763 R CA 0.875 56.870 56.100 -0.174 0.000 0.991 763 R CB -0.032 30.161 30.300 -0.178 0.000 0.883 763 R HN 0.233 nan 8.270 nan 0.000 0.457 764 L N -0.207 120.867 121.223 -0.247 0.000 2.906 764 L HA 0.270 4.610 4.340 -0.000 0.000 0.255 764 L C 1.732 178.549 176.870 -0.089 0.000 1.166 764 L CA -0.248 54.476 54.840 -0.193 0.000 0.977 764 L CB -0.063 41.773 42.059 -0.372 0.000 1.313 764 L HN 0.115 nan 8.230 nan 0.000 0.549 765 K N 1.570 121.917 120.400 -0.088 0.000 2.001 765 K HA -0.285 4.035 4.320 -0.000 0.000 0.223 765 K C 2.142 178.739 176.600 -0.005 0.000 1.055 765 K CA 2.900 59.165 56.287 -0.036 0.000 0.965 765 K CB -0.296 32.175 32.500 -0.049 0.000 0.730 765 K HN 0.363 nan 8.250 nan 0.000 0.449 766 T N -0.521 114.022 114.554 -0.020 0.000 2.737 766 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 766 T C 1.892 176.580 174.700 -0.019 0.000 1.040 766 T CA 1.705 63.794 62.100 -0.019 0.000 1.142 766 T CB -0.553 68.299 68.868 -0.027 0.000 0.861 766 T HN 0.307 nan 8.240 nan 0.000 0.456 767 N N 1.107 119.806 118.700 -0.002 0.000 2.244 767 N HA 0.015 4.755 4.740 -0.000 0.000 0.183 767 N C 1.861 177.417 175.510 0.076 0.000 1.016 767 N CA 1.099 54.151 53.050 0.003 0.000 0.866 767 N CB -0.216 38.312 38.487 0.069 0.000 0.980 767 N HN 0.562 nan 8.380 nan 0.000 0.430 768 I N 0.537 121.193 120.570 0.143 0.000 2.617 768 I HA -0.147 4.023 4.170 -0.000 0.000 0.256 768 I C 1.818 178.091 176.117 0.261 0.000 1.167 768 I CA 0.292 61.766 61.300 0.289 0.000 1.469 768 I CB -0.034 38.092 38.000 0.210 0.000 1.098 768 I HN 0.098 nan 8.210 nan 0.000 0.436 769 L N 0.508 121.789 121.223 0.097 0.000 2.275 769 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 769 L C 2.279 179.138 176.870 -0.018 0.000 1.119 769 L CA 1.533 56.404 54.840 0.051 0.000 0.790 769 L CB -1.055 41.011 42.059 0.013 0.000 0.919 769 L HN 0.409 nan 8.230 nan 0.000 0.443 770 Q N -1.015 118.693 119.800 -0.153 0.000 2.439 770 Q HA -0.189 4.151 4.340 -0.000 0.000 0.211 770 Q C 1.236 177.004 176.000 -0.386 0.000 0.978 770 Q CA 1.158 56.771 55.803 -0.316 0.000 0.897 770 Q CB -0.050 28.408 28.738 -0.467 0.000 0.956 770 Q HN 0.544 nan 8.270 nan 0.000 0.483 771 Y N -1.466 118.825 120.300 -0.015 0.000 2.466 771 Y HA 0.184 4.734 4.550 -0.000 0.000 0.272 771 Y C 1.746 177.643 175.900 -0.006 0.000 1.169 771 Y CA 0.141 58.235 58.100 -0.010 0.000 1.285 771 Y CB -0.044 38.416 38.460 0.001 0.000 1.078 771 Y HN 0.107 nan 8.280 nan 0.000 0.523 772 A N -0.408 122.459 122.820 0.078 0.000 1.835 772 A HA -0.049 4.271 4.320 -0.000 0.000 0.213 772 A C 1.584 179.182 177.584 0.023 0.000 1.210 772 A CA 0.724 52.791 52.037 0.050 0.000 0.605 772 A CB -0.901 18.117 19.000 0.030 0.000 0.860 772 A HN 0.242 nan 8.150 nan 0.000 0.447 773 S N -0.222 115.475 115.700 -0.005 0.000 2.573 773 S HA 0.187 4.657 4.470 -0.000 0.000 0.277 773 S C 1.389 175.986 174.600 -0.006 0.000 1.346 773 S CA 0.387 58.580 58.200 -0.011 0.000 1.034 773 S CB 0.538 63.721 63.200 -0.029 0.000 0.879 773 S HN 0.712 nan 8.310 nan 0.000 0.528 774 T N 1.226 115.778 114.554 -0.002 0.000 3.155 774 T HA 0.016 4.366 4.350 -0.000 0.000 0.264 774 T C 0.873 175.568 174.700 -0.008 0.000 1.160 774 T CA 0.581 62.682 62.100 0.002 0.000 1.075 774 T CB -0.323 68.547 68.868 0.004 0.000 0.921 774 T HN 0.589 nan 8.240 nan 0.000 0.533 775 R N 2.206 122.692 120.500 -0.023 0.000 3.194 775 R HA 0.298 4.638 4.340 -0.000 0.000 0.306 775 R C -2.470 173.789 176.300 -0.069 0.000 1.347 775 R CA -1.705 54.373 56.100 -0.038 0.000 1.540 775 R CB 0.637 30.915 30.300 -0.038 0.000 1.352 775 R HN 0.338 nan 8.270 nan 0.000 0.621 776 P HA 0.346 nan 4.420 nan 0.000 0.279 776 P C -2.548 174.657 177.300 -0.158 0.000 1.276 776 P CA -1.155 61.858 63.100 -0.144 0.000 0.801 776 P CB 0.421 32.087 31.700 -0.057 0.000 1.127 777 P HA 0.081 nan 4.420 nan 0.000 0.274 777 P C -0.353 176.898 177.300 -0.081 0.000 1.260 777 P CA 0.071 63.061 63.100 -0.184 0.000 0.793 777 P CB -0.230 31.306 31.700 -0.274 0.000 1.048 778 T N 1.385 115.902 114.554 -0.063 0.000 2.779 778 T HA 0.235 4.585 4.350 -0.000 0.000 0.296 778 T C 0.657 175.343 174.700 -0.022 0.000 0.938 778 T CA -0.350 61.731 62.100 -0.032 0.000 1.119 778 T CB -0.362 68.493 68.868 -0.022 0.000 0.891 778 T HN 0.163 nan 8.240 nan 0.000 0.526 779 L N 2.881 124.073 121.223 -0.053 0.000 2.543 779 L HA 0.046 4.386 4.340 -0.000 0.000 0.285 779 L C 1.031 177.923 176.870 0.037 0.000 1.236 779 L CA 0.011 54.768 54.840 -0.139 0.000 0.871 779 L CB 0.034 41.799 42.059 -0.490 0.000 1.121 779 L HN 0.595 nan 8.230 nan 0.000 0.501 780 S N 3.628 119.410 115.700 0.137 0.000 2.562 780 S HA 0.299 4.769 4.470 -0.000 0.000 0.275 780 S C -2.106 172.753 174.600 0.432 0.000 1.281 780 S CA -1.046 57.276 58.200 0.204 0.000 1.045 780 S CB 1.018 64.229 63.200 0.017 0.000 0.962 780 S HN 0.438 nan 8.310 nan 0.000 0.503 781 P HA 0.061 nan 4.420 nan 0.000 0.266 781 P C -0.614 176.737 177.300 0.086 0.000 1.195 781 P CA -0.225 62.966 63.100 0.153 0.000 0.768 781 P CB 0.305 32.048 31.700 0.072 0.000 0.838 782 I N 5.246 125.704 120.570 -0.187 0.000 2.452 782 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 782 I C -1.742 174.099 176.117 -0.461 0.000 1.079 782 I CA -2.491 58.449 61.300 -0.599 0.000 1.387 782 I CB -0.178 37.416 38.000 -0.675 0.000 1.404 782 I HN 0.160 nan 8.210 nan 0.000 0.522 783 P HA -0.086 nan 4.420 nan 0.000 0.256 783 P C -0.147 177.049 177.300 -0.174 0.000 1.173 783 P CA 0.178 63.128 63.100 -0.250 0.000 0.768 783 P CB -0.110 31.447 31.700 -0.238 0.000 0.758 784 H N 4.530 123.521 119.070 -0.132 0.000 3.596 784 H HA 0.066 4.622 4.556 -0.000 0.000 0.231 784 H C 0.068 175.359 175.328 -0.061 0.000 1.234 784 H CA 0.405 56.397 56.048 -0.093 0.000 1.498 784 H CB -1.088 28.643 29.762 -0.051 0.000 1.668 784 H HN 0.319 nan 8.280 nan 0.000 0.555 785 I N 7.488 127.919 120.570 -0.231 0.000 2.377 785 I HA 0.217 4.387 4.170 -0.000 0.000 0.282 785 I C -1.791 174.201 176.117 -0.208 0.000 1.091 785 I CA -1.934 59.274 61.300 -0.152 0.000 1.207 785 I CB 0.611 38.579 38.000 -0.053 0.000 1.429 785 I HN 0.482 nan 8.210 nan 0.000 0.491 786 P HA 0.374 nan 4.420 nan 0.000 0.271 786 P C -0.219 177.030 177.300 -0.086 0.000 1.218 786 P CA -0.364 62.630 63.100 -0.177 0.000 0.780 786 P CB 0.540 32.161 31.700 -0.131 0.000 0.901 787 R N 0.000 120.459 120.500 -0.068 0.000 2.786 787 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 787 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 787 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 787 R HN 0.000 nan 8.270 nan 0.000 0.535