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 1p3p_1_E DATA FIRST_RESID 636 DATA SEQUENCE KKPHRYRPGT VALREIRRYQ KSTELLIRKL PFQRLVREIA QDFKTDLRFQ DATA SEQUENCE SSAVMALQEA SEAYLVALFE DTNLCAIHAK RVTIMPKDIQ LARRIRGERA 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 636 K HA 0.000 nan 4.320 nan 0.000 0.191 636 K C 0.000 176.594 176.600 -0.010 0.000 0.988 636 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 636 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 637 K N 1.474 121.870 120.400 -0.007 0.000 2.054 637 K HA 0.224 4.544 4.320 0.000 0.000 0.207 637 K C -1.716 174.888 176.600 0.007 0.000 1.031 637 K CA 0.519 56.806 56.287 -0.000 0.000 0.952 637 K CB -1.130 31.370 32.500 -0.000 0.000 0.775 637 K HN 0.173 nan 8.250 nan 0.000 0.447 638 P HA -0.019 nan 4.420 nan 0.000 0.267 638 P C -0.802 176.510 177.300 0.019 0.000 1.200 638 P CA 0.280 63.388 63.100 0.014 0.000 0.772 638 P CB 0.350 32.051 31.700 0.001 0.000 0.855 639 H N 2.887 121.909 119.070 -0.081 0.000 2.489 639 H HA 0.526 5.082 4.556 0.000 0.000 0.343 639 H C -0.830 174.398 175.328 -0.167 0.000 1.086 639 H CA -0.819 55.146 56.048 -0.138 0.000 1.198 639 H CB 1.257 30.920 29.762 -0.166 0.000 1.490 639 H HN 0.401 nan 8.280 nan 0.000 0.504 640 R N 5.266 125.525 120.500 -0.402 0.000 2.538 640 R HA 0.234 4.575 4.340 0.000 0.000 0.292 640 R C -1.393 174.714 176.300 -0.323 0.000 1.008 640 R CA -0.611 55.369 56.100 -0.199 0.000 0.896 640 R CB 1.077 31.318 30.300 -0.098 0.000 1.187 640 R HN 0.475 nan 8.270 nan 0.000 0.440 641 Y N 2.574 122.892 120.300 0.030 0.000 2.397 641 Y HA 0.204 4.754 4.550 0.000 0.000 0.335 641 Y C 0.928 176.821 175.900 -0.012 0.000 1.213 641 Y CA 0.080 58.194 58.100 0.023 0.000 1.391 641 Y CB 0.791 39.299 38.460 0.079 0.000 1.293 641 Y HN 0.325 nan 8.280 nan 0.000 0.557 642 R N 4.108 124.695 120.500 0.144 0.000 2.594 642 R HA 0.150 4.490 4.340 0.000 0.000 0.272 642 R C -2.337 174.010 176.300 0.077 0.000 1.074 642 R CA -1.752 54.391 56.100 0.071 0.000 1.105 642 R CB -0.207 30.119 30.300 0.044 0.000 1.008 642 R HN 0.422 nan 8.270 nan 0.000 0.472 643 P HA -0.099 nan 4.420 nan 0.000 0.260 643 P C 0.408 177.725 177.300 0.028 0.000 1.185 643 P CA 0.861 63.983 63.100 0.036 0.000 0.763 643 P CB 0.704 32.417 31.700 0.022 0.000 0.776 644 G N 2.940 111.753 108.800 0.022 0.000 2.316 644 G HA2 -0.236 3.724 3.960 0.000 0.000 0.203 644 G HA3 -0.236 3.724 3.960 0.000 0.000 0.203 644 G C 1.052 175.951 174.900 -0.002 0.000 0.999 644 G CA 0.318 45.423 45.100 0.008 0.000 0.649 644 G HN 0.442 nan 8.290 nan 0.000 0.489 645 T N 1.101 115.659 114.554 0.007 0.000 2.812 645 T HA 0.049 4.399 4.350 0.000 0.000 0.264 645 T C 2.472 177.109 174.700 -0.104 0.000 1.042 645 T CA 1.816 63.897 62.100 -0.031 0.000 1.140 645 T CB -0.086 68.793 68.868 0.019 0.000 0.870 645 T HN 0.323 nan 8.240 nan 0.000 0.445 646 V N 1.720 121.578 119.914 -0.093 0.000 2.548 646 V HA -0.016 4.104 4.120 0.000 0.000 0.249 646 V C 2.875 178.932 176.094 -0.062 0.000 1.055 646 V CA 1.268 63.498 62.300 -0.117 0.000 1.065 646 V CB -1.205 30.581 31.823 -0.062 0.000 0.681 646 V HN 0.483 nan 8.190 nan 0.000 0.462 647 A N 0.173 122.973 122.820 -0.033 0.000 1.902 647 A HA -0.114 4.206 4.320 0.000 0.000 0.217 647 A C 2.221 179.792 177.584 -0.021 0.000 1.181 647 A CA 1.655 53.681 52.037 -0.019 0.000 0.623 647 A CB -0.467 18.523 19.000 -0.018 0.000 0.818 647 A HN 0.498 nan 8.150 nan 0.000 0.443 648 L N -1.415 119.787 121.223 -0.033 0.000 2.109 648 L HA -0.095 4.245 4.340 0.000 0.000 0.207 648 L C 2.801 179.641 176.870 -0.049 0.000 1.086 648 L CA 1.080 55.900 54.840 -0.034 0.000 0.760 648 L CB -0.429 41.611 42.059 -0.033 0.000 0.910 648 L HN 0.375 nan 8.230 nan 0.000 0.437 649 R N 0.427 120.881 120.500 -0.077 0.000 2.091 649 R HA -0.187 4.153 4.340 0.000 0.000 0.238 649 R C 2.099 178.344 176.300 -0.093 0.000 1.136 649 R CA 1.704 57.742 56.100 -0.104 0.000 0.959 649 R CB -0.086 30.121 30.300 -0.156 0.000 0.856 649 R HN 0.467 nan 8.270 nan 0.000 0.437 650 E N 0.032 120.199 120.200 -0.055 0.000 2.072 650 E HA -0.166 4.184 4.350 0.000 0.000 0.191 650 E C 2.086 178.717 176.600 0.052 0.000 0.985 650 E CA 1.195 57.591 56.400 -0.007 0.000 0.801 650 E CB -0.102 29.664 29.700 0.110 0.000 0.750 650 E HN 0.368 nan 8.360 nan 0.000 0.452 651 I N 0.996 121.593 120.570 0.044 0.000 2.208 651 I HA -0.295 3.876 4.170 0.000 0.000 0.245 651 I C 2.448 178.574 176.117 0.016 0.000 1.097 651 I CA 1.248 62.579 61.300 0.052 0.000 1.363 651 I CB -0.245 37.764 38.000 0.016 0.000 1.051 651 I HN 0.030 nan 8.210 nan 0.000 0.413 652 R N 0.123 120.606 120.500 -0.029 0.000 2.092 652 R HA -0.146 4.194 4.340 0.000 0.000 0.231 652 R C 2.436 178.684 176.300 -0.086 0.000 1.119 652 R CA 1.031 57.103 56.100 -0.047 0.000 0.970 652 R CB -0.387 29.880 30.300 -0.055 0.000 0.864 652 R HN 0.350 nan 8.270 nan 0.000 0.440 653 R N 0.370 120.775 120.500 -0.158 0.000 2.062 653 R HA -0.155 4.185 4.340 0.000 0.000 0.231 653 R C 1.752 177.860 176.300 -0.320 0.000 1.136 653 R CA 1.677 57.599 56.100 -0.296 0.000 0.948 653 R CB -0.273 29.737 30.300 -0.483 0.000 0.845 653 R HN 0.263 nan 8.270 nan 0.000 0.430 654 Y N 0.608 120.891 120.300 -0.029 0.000 2.314 654 Y HA -0.083 4.467 4.550 0.000 0.000 0.293 654 Y C 2.449 178.338 175.900 -0.019 0.000 1.129 654 Y CA 0.968 59.054 58.100 -0.024 0.000 1.201 654 Y CB 0.106 38.550 38.460 -0.028 0.000 0.999 654 Y HN 0.205 nan 8.280 nan 0.000 0.541 655 Q N 0.153 120.010 119.800 0.095 0.000 2.436 655 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 655 Q C 1.871 177.886 176.000 0.025 0.000 0.965 655 Q CA 0.890 56.725 55.803 0.055 0.000 0.910 655 Q CB 0.014 28.771 28.738 0.033 0.000 0.980 655 Q HN 0.424 nan 8.270 nan 0.000 0.491 656 K N 0.591 120.991 120.400 0.001 0.000 2.314 656 K HA -0.003 4.317 4.320 0.000 0.000 0.198 656 K C 0.536 177.132 176.600 -0.008 0.000 1.045 656 K CA 0.397 56.674 56.287 -0.016 0.000 0.988 656 K CB 0.503 32.975 32.500 -0.046 0.000 0.783 656 K HN 0.100 nan 8.250 nan 0.000 0.484 657 S N -1.339 114.366 115.700 0.009 0.000 2.766 657 S HA 0.233 4.703 4.470 0.000 0.000 0.307 657 S C 0.618 175.244 174.600 0.045 0.000 1.121 657 S CA -0.306 57.907 58.200 0.022 0.000 0.980 657 S CB 1.478 64.690 63.200 0.020 0.000 1.159 657 S HN 0.174 nan 8.310 nan 0.000 0.546 658 T N -3.102 111.474 114.554 0.037 0.000 3.058 658 T HA 0.264 4.614 4.350 0.000 0.000 0.278 658 T C -0.278 174.439 174.700 0.029 0.000 0.974 658 T CA -0.311 61.807 62.100 0.032 0.000 0.893 658 T CB -0.501 68.377 68.868 0.017 0.000 1.138 658 T HN 0.669 nan 8.240 nan 0.000 0.529 659 E N 2.256 122.479 120.200 0.039 0.000 2.415 659 E HA 0.428 4.778 4.350 0.000 0.000 0.262 659 E C -0.148 176.462 176.600 0.017 0.000 1.038 659 E CA -0.550 55.866 56.400 0.027 0.000 0.921 659 E CB 0.223 29.946 29.700 0.038 0.000 0.950 659 E HN 0.372 nan 8.360 nan 0.000 0.438 660 L N 2.384 123.598 121.223 -0.015 0.000 2.485 660 L HA -0.031 4.309 4.340 0.000 0.000 0.275 660 L C 0.903 177.750 176.870 -0.038 0.000 1.207 660 L CA 0.059 54.870 54.840 -0.049 0.000 0.855 660 L CB 0.146 42.150 42.059 -0.091 0.000 1.114 660 L HN 0.613 nan 8.230 nan 0.000 0.485 661 L N 3.617 124.802 121.223 -0.062 0.000 2.554 661 L HA 0.246 4.587 4.340 0.000 0.000 0.225 661 L C 0.551 177.385 176.870 -0.060 0.000 1.104 661 L CA 0.103 54.896 54.840 -0.079 0.000 0.866 661 L CB 0.133 42.098 42.059 -0.158 0.000 1.047 661 L HN 0.490 nan 8.230 nan 0.000 0.468 662 I N 0.398 120.937 120.570 -0.053 0.000 2.440 662 I HA 0.176 4.346 4.170 0.000 0.000 0.294 662 I C 0.384 176.506 176.117 0.008 0.000 0.995 662 I CA -0.791 60.505 61.300 -0.007 0.000 1.306 662 I CB 0.845 38.859 38.000 0.023 0.000 1.407 662 I HN 0.011 nan 8.210 nan 0.000 0.501 663 R N 5.296 125.819 120.500 0.038 0.000 2.538 663 R HA 0.006 4.346 4.340 0.000 0.000 0.282 663 R C 1.042 177.382 176.300 0.068 0.000 1.009 663 R CA 0.188 56.313 56.100 0.042 0.000 1.063 663 R CB 0.196 30.521 30.300 0.042 0.000 0.945 663 R HN 0.610 nan 8.270 nan 0.000 0.414 664 K N 1.813 122.242 120.400 0.048 0.000 1.991 664 K HA -0.216 4.104 4.320 0.000 0.000 0.212 664 K C 1.899 178.559 176.600 0.100 0.000 1.049 664 K CA 1.318 57.644 56.287 0.066 0.000 0.932 664 K CB -0.208 32.314 32.500 0.035 0.000 0.717 664 K HN 0.246 nan 8.250 nan 0.000 0.441 665 L N 1.713 122.972 121.223 0.060 0.000 1.994 665 L HA -0.085 4.255 4.340 0.000 0.000 0.208 665 L C -1.167 175.724 176.870 0.035 0.000 1.071 665 L CA 1.749 56.613 54.840 0.040 0.000 0.745 665 L CB -1.144 40.927 42.059 0.021 0.000 0.892 665 L HN 0.017 nan 8.230 nan 0.000 0.431 666 P HA -0.231 nan 4.420 nan 0.000 0.216 666 P C 1.656 178.963 177.300 0.012 0.000 1.150 666 P CA 1.570 64.683 63.100 0.022 0.000 0.843 666 P CB -0.260 31.463 31.700 0.038 0.000 0.787 667 F N 0.489 120.416 119.950 -0.039 0.000 2.102 667 F HA -0.207 4.321 4.527 0.000 0.000 0.298 667 F C 2.520 178.272 175.800 -0.080 0.000 1.105 667 F CA 1.679 59.651 58.000 -0.048 0.000 1.239 667 F CB -0.833 38.145 39.000 -0.037 0.000 0.991 667 F HN -0.128 nan 8.300 nan 0.000 0.474 668 Q N 0.206 119.995 119.800 -0.017 0.000 2.061 668 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 668 Q C 2.402 178.256 176.000 -0.244 0.000 0.984 668 Q CA 2.101 57.820 55.803 -0.141 0.000 0.846 668 Q CB -0.178 28.532 28.738 -0.048 0.000 0.902 668 Q HN 0.398 nan 8.270 nan 0.000 0.421 669 R N -0.146 120.253 120.500 -0.168 0.000 2.096 669 R HA -0.166 4.174 4.340 0.000 0.000 0.235 669 R C 2.395 178.572 176.300 -0.205 0.000 1.127 669 R CA 1.243 57.252 56.100 -0.153 0.000 0.968 669 R CB -0.449 29.794 30.300 -0.095 0.000 0.861 669 R HN 0.288 nan 8.270 nan 0.000 0.440 670 L N 0.785 121.843 121.223 -0.274 0.000 2.046 670 L HA -0.133 4.208 4.340 0.000 0.000 0.208 670 L C 2.078 178.736 176.870 -0.353 0.000 1.077 670 L CA 1.505 56.161 54.840 -0.307 0.000 0.747 670 L CB -0.274 41.560 42.059 -0.376 0.000 0.896 670 L HN -0.111 nan 8.230 nan 0.000 0.432 671 V N -0.067 119.555 119.914 -0.488 0.000 2.295 671 V HA -0.283 3.837 4.120 0.000 0.000 0.246 671 V C 2.710 178.615 176.094 -0.316 0.000 1.049 671 V CA 2.148 64.184 62.300 -0.441 0.000 1.024 671 V CB -0.637 30.842 31.823 -0.573 0.000 0.648 671 V HN 0.449 nan 8.190 nan 0.000 0.447 672 R N -0.379 119.920 120.500 -0.335 0.000 2.120 672 R HA -0.186 4.154 4.340 0.000 0.000 0.234 672 R C 2.347 178.608 176.300 -0.066 0.000 1.123 672 R CA 1.581 57.581 56.100 -0.165 0.000 0.975 672 R CB -0.221 29.990 30.300 -0.147 0.000 0.866 672 R HN 0.682 nan 8.270 nan 0.000 0.446 673 E N 1.125 121.258 120.200 -0.113 0.000 2.016 673 E HA -0.163 4.187 4.350 0.000 0.000 0.190 673 E C 1.925 178.458 176.600 -0.110 0.000 0.985 673 E CA 1.001 57.343 56.400 -0.098 0.000 0.802 673 E CB -0.002 29.629 29.700 -0.115 0.000 0.762 673 E HN 0.226 nan 8.360 nan 0.000 0.448 674 I N 1.309 121.798 120.570 -0.135 0.000 2.163 674 I HA -0.293 3.877 4.170 0.000 0.000 0.243 674 I C 2.655 178.707 176.117 -0.109 0.000 1.085 674 I CA 1.168 62.363 61.300 -0.175 0.000 1.347 674 I CB -0.400 37.523 38.000 -0.129 0.000 1.044 674 I HN 0.220 nan 8.210 nan 0.000 0.408 675 A N 0.025 122.885 122.820 0.066 0.000 1.877 675 A HA -0.306 4.015 4.320 0.000 0.000 0.216 675 A C 2.331 180.014 177.584 0.164 0.000 1.186 675 A CA 1.965 54.145 52.037 0.239 0.000 0.620 675 A CB -0.826 18.431 19.000 0.428 0.000 0.822 675 A HN 0.512 nan 8.150 nan 0.000 0.443 676 Q N -0.617 119.236 119.800 0.088 0.000 2.135 676 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 676 Q C 0.560 176.566 176.000 0.010 0.000 0.981 676 Q CA 1.744 57.579 55.803 0.054 0.000 0.856 676 Q CB -0.167 28.584 28.738 0.022 0.000 0.902 676 Q HN 0.564 nan 8.270 nan 0.000 0.425 677 D N -0.889 119.464 120.400 -0.079 0.000 2.352 677 D HA -0.010 4.630 4.640 0.000 0.000 0.232 677 D C 0.580 176.796 176.300 -0.141 0.000 1.055 677 D CA 0.507 54.425 54.000 -0.137 0.000 0.891 677 D CB 0.034 40.711 40.800 -0.205 0.000 0.897 677 D HN 0.324 nan 8.370 nan 0.000 0.529 678 F N -0.281 119.674 119.950 0.008 0.000 2.537 678 F HA 0.158 4.685 4.527 0.000 0.000 0.277 678 F C 1.165 176.966 175.800 0.001 0.000 1.013 678 F CA -0.014 57.989 58.000 0.004 0.000 1.332 678 F CB 1.005 40.010 39.000 0.008 0.000 1.108 678 F HN -0.353 nan 8.300 nan 0.000 0.679 679 K N 1.020 121.550 120.400 0.216 0.000 2.565 679 K HA 0.228 4.548 4.320 0.000 0.000 0.251 679 K C -0.732 175.915 176.600 0.078 0.000 0.956 679 K CA -0.171 56.183 56.287 0.112 0.000 0.809 679 K CB 1.652 34.197 32.500 0.076 0.000 1.267 679 K HN 0.117 nan 8.250 nan 0.000 0.438 680 T N -0.466 114.119 114.554 0.051 0.000 2.816 680 T HA 0.270 4.620 4.350 0.000 0.000 0.282 680 T C -0.226 174.492 174.700 0.030 0.000 0.993 680 T CA -0.142 61.981 62.100 0.039 0.000 0.994 680 T CB 0.231 69.115 68.868 0.027 0.000 1.025 680 T HN 0.619 nan 8.240 nan 0.000 0.529 681 D N -0.547 119.871 120.400 0.030 0.000 2.689 681 D HA -0.119 4.522 4.640 0.000 0.000 0.237 681 D C -0.785 175.524 176.300 0.014 0.000 1.148 681 D CA 0.472 54.486 54.000 0.022 0.000 0.656 681 D CB -1.727 39.080 40.800 0.012 0.000 1.050 681 D HN 0.509 nan 8.370 nan 0.000 0.426 682 L N -0.073 121.168 121.223 0.029 0.000 2.309 682 L HA 0.544 4.884 4.340 0.000 0.000 0.282 682 L C 1.052 177.932 176.870 0.016 0.000 1.036 682 L CA -0.749 54.079 54.840 -0.020 0.000 0.806 682 L CB 1.385 43.414 42.059 -0.050 0.000 1.220 682 L HN -0.032 nan 8.230 nan 0.000 0.429 683 R N 1.754 122.220 120.500 -0.057 0.000 2.758 683 R HA 0.652 4.992 4.340 0.000 0.000 0.265 683 R C -1.512 174.745 176.300 -0.071 0.000 1.016 683 R CA -0.702 55.416 56.100 0.030 0.000 1.040 683 R CB 1.791 32.100 30.300 0.016 0.000 1.152 683 R HN 0.281 nan 8.270 nan 0.000 0.503 684 F N 0.478 120.438 119.950 0.016 0.000 2.547 684 F HA 0.256 4.783 4.527 0.000 0.000 0.316 684 F C 0.135 175.949 175.800 0.022 0.000 1.121 684 F CA -0.712 57.301 58.000 0.021 0.000 0.911 684 F CB 2.117 41.133 39.000 0.026 0.000 1.179 684 F HN 0.214 nan 8.300 nan 0.000 0.443 685 Q N 1.317 121.229 119.800 0.187 0.000 2.364 685 Q HA 0.111 4.451 4.340 0.000 0.000 0.267 685 Q C 1.204 177.302 176.000 0.163 0.000 0.999 685 Q CA 0.288 56.168 55.803 0.128 0.000 0.886 685 Q CB 1.204 29.992 28.738 0.084 0.000 1.243 685 Q HN 0.893 nan 8.270 nan 0.000 0.415 686 S N 0.549 116.317 115.700 0.112 0.000 2.383 686 S HA -0.222 4.248 4.470 0.000 0.000 0.229 686 S C 1.883 176.538 174.600 0.093 0.000 1.030 686 S CA 1.541 59.798 58.200 0.095 0.000 1.002 686 S CB -0.335 62.904 63.200 0.064 0.000 0.829 686 S HN 0.723 nan 8.310 nan 0.000 0.467 687 S N 2.204 117.954 115.700 0.083 0.000 2.447 687 S HA 0.230 4.700 4.470 0.000 0.000 0.233 687 S C 1.960 176.617 174.600 0.095 0.000 1.006 687 S CA 0.560 58.803 58.200 0.071 0.000 0.957 687 S CB -0.673 62.558 63.200 0.053 0.000 0.773 687 S HN 0.761 nan 8.310 nan 0.000 0.507 688 A N 1.451 124.354 122.820 0.139 0.000 1.929 688 A HA 0.155 4.475 4.320 0.000 0.000 0.216 688 A C 2.315 180.025 177.584 0.211 0.000 1.176 688 A CA 1.381 53.530 52.037 0.187 0.000 0.628 688 A CB -0.853 18.305 19.000 0.263 0.000 0.816 688 A HN 0.466 nan 8.150 nan 0.000 0.444 689 V N -0.342 119.681 119.914 0.183 0.000 2.453 689 V HA -0.215 3.905 4.120 0.000 0.000 0.247 689 V C 2.574 178.756 176.094 0.146 0.000 1.048 689 V CA 1.679 64.058 62.300 0.131 0.000 1.049 689 V CB -0.675 31.175 31.823 0.045 0.000 0.672 689 V HN 0.449 nan 8.190 nan 0.000 0.457 690 M N 0.249 119.901 119.600 0.087 0.000 2.175 690 M HA -0.032 4.448 4.480 0.000 0.000 0.264 690 M C 2.381 178.691 176.300 0.018 0.000 1.063 690 M CA 1.983 57.300 55.300 0.029 0.000 1.119 690 M CB -1.472 31.141 32.600 0.022 0.000 1.377 690 M HN 0.397 nan 8.290 nan 0.000 0.415 691 A N -0.046 122.807 122.820 0.055 0.000 1.930 691 A HA -0.099 4.221 4.320 0.000 0.000 0.217 691 A C 2.302 179.921 177.584 0.059 0.000 1.175 691 A CA 1.177 53.244 52.037 0.049 0.000 0.627 691 A CB -0.836 18.202 19.000 0.063 0.000 0.815 691 A HN 0.460 nan 8.150 nan 0.000 0.443 692 L N -1.082 120.212 121.223 0.117 0.000 2.141 692 L HA -0.192 4.148 4.340 0.000 0.000 0.209 692 L C 2.825 179.757 176.870 0.105 0.000 1.094 692 L CA 1.588 56.532 54.840 0.173 0.000 0.763 692 L CB -0.347 41.885 42.059 0.288 0.000 0.908 692 L HN 0.549 nan 8.230 nan 0.000 0.437 693 Q N -0.269 119.460 119.800 -0.119 0.000 2.123 693 Q HA -0.183 4.157 4.340 0.000 0.000 0.199 693 Q C 2.063 177.866 176.000 -0.328 0.000 0.966 693 Q CA 1.044 56.434 55.803 -0.689 0.000 0.845 693 Q CB 0.240 28.417 28.738 -0.935 0.000 0.907 693 Q HN 0.406 nan 8.270 nan 0.000 0.439 694 E N 0.105 120.213 120.200 -0.154 0.000 2.072 694 E HA -0.166 4.184 4.350 0.000 0.000 0.191 694 E C 1.819 178.400 176.600 -0.032 0.000 0.985 694 E CA 1.099 57.450 56.400 -0.080 0.000 0.801 694 E CB -0.128 29.549 29.700 -0.038 0.000 0.750 694 E HN 0.437 nan 8.360 nan 0.000 0.452 695 A N 0.982 123.801 122.820 -0.002 0.000 1.898 695 A HA -0.106 4.214 4.320 0.000 0.000 0.216 695 A C 2.499 180.128 177.584 0.074 0.000 1.181 695 A CA 1.548 53.609 52.037 0.041 0.000 0.620 695 A CB -0.405 18.623 19.000 0.047 0.000 0.819 695 A HN 0.144 nan 8.150 nan 0.000 0.442 696 S N -0.095 115.641 115.700 0.060 0.000 2.356 696 S HA -0.156 4.314 4.470 0.000 0.000 0.223 696 S C 1.836 176.504 174.600 0.113 0.000 1.032 696 S CA 1.504 59.774 58.200 0.118 0.000 1.005 696 S CB -0.310 62.991 63.200 0.169 0.000 0.867 696 S HN 0.685 nan 8.310 nan 0.000 0.449 697 E N 1.117 121.319 120.200 0.004 0.000 2.150 697 E HA -0.026 4.324 4.350 0.000 0.000 0.193 697 E C 2.249 178.866 176.600 0.029 0.000 0.985 697 E CA 0.878 57.279 56.400 0.002 0.000 0.814 697 E CB -0.186 29.477 29.700 -0.062 0.000 0.752 697 E HN 0.507 nan 8.360 nan 0.000 0.466 698 A N 0.796 123.640 122.820 0.040 0.000 1.968 698 A HA -0.163 4.157 4.320 0.000 0.000 0.217 698 A C 1.969 179.578 177.584 0.043 0.000 1.169 698 A CA 0.871 52.931 52.037 0.038 0.000 0.638 698 A CB -0.531 18.493 19.000 0.040 0.000 0.812 698 A HN 0.382 nan 8.150 nan 0.000 0.446 699 Y N 0.553 120.839 120.300 -0.023 0.000 2.163 699 Y HA -0.095 4.455 4.550 0.000 0.000 0.288 699 Y C 1.851 177.707 175.900 -0.073 0.000 1.136 699 Y CA 1.731 59.810 58.100 -0.035 0.000 1.147 699 Y CB -0.275 38.169 38.460 -0.026 0.000 0.987 699 Y HN 0.184 nan 8.280 nan 0.000 0.509 700 L N -0.902 120.221 121.223 -0.167 0.000 2.056 700 L HA -0.194 4.146 4.340 0.000 0.000 0.207 700 L C 2.365 179.066 176.870 -0.282 0.000 1.078 700 L CA 1.075 55.709 54.840 -0.343 0.000 0.749 700 L CB -0.733 41.258 42.059 -0.113 0.000 0.901 700 L HN 0.153 nan 8.230 nan 0.000 0.433 701 V N 0.183 120.070 119.914 -0.045 0.000 2.343 701 V HA -0.271 3.849 4.120 0.000 0.000 0.247 701 V C 2.705 178.799 176.094 0.001 0.000 1.051 701 V CA 1.833 64.181 62.300 0.079 0.000 1.036 701 V CB -0.759 31.099 31.823 0.057 0.000 0.654 701 V HN 0.481 nan 8.190 nan 0.000 0.451 702 A N -0.610 122.147 122.820 -0.105 0.000 2.014 702 A HA -0.112 4.208 4.320 0.000 0.000 0.218 702 A C 2.101 179.577 177.584 -0.180 0.000 1.163 702 A CA 1.595 53.564 52.037 -0.114 0.000 0.652 702 A CB -0.399 18.532 19.000 -0.115 0.000 0.808 702 A HN 0.455 nan 8.150 nan 0.000 0.449 703 L N -1.479 119.529 121.223 -0.359 0.000 2.072 703 L HA 0.060 4.400 4.340 0.000 0.000 0.205 703 L C 2.141 178.878 176.870 -0.222 0.000 1.079 703 L CA 1.660 56.256 54.840 -0.406 0.000 0.752 703 L CB -0.591 41.047 42.059 -0.700 0.000 0.906 703 L HN 0.424 nan 8.230 nan 0.000 0.436 704 F N 0.057 119.929 119.950 -0.129 0.000 2.171 704 F HA -0.209 4.318 4.527 0.000 0.000 0.300 704 F C 2.359 178.124 175.800 -0.059 0.000 1.090 704 F CA 1.173 59.127 58.000 -0.077 0.000 1.293 704 F CB -0.184 38.778 39.000 -0.065 0.000 1.013 704 F HN 0.166 nan 8.300 nan 0.000 0.486 705 E N 0.359 120.634 120.200 0.125 0.000 2.058 705 E HA -0.236 4.114 4.350 0.000 0.000 0.194 705 E C 1.707 178.328 176.600 0.035 0.000 0.997 705 E CA 1.617 58.053 56.400 0.060 0.000 0.801 705 E CB -0.199 29.516 29.700 0.026 0.000 0.746 705 E HN 0.317 nan 8.360 nan 0.000 0.450 706 D N -0.151 120.250 120.400 0.003 0.000 2.123 706 D HA -0.126 4.515 4.640 0.000 0.000 0.196 706 D C 1.990 178.295 176.300 0.009 0.000 0.992 706 D CA 1.434 55.426 54.000 -0.013 0.000 0.833 706 D CB -0.498 40.273 40.800 -0.048 0.000 0.954 706 D HN 0.116 nan 8.370 nan 0.000 0.455 707 T N 0.518 115.092 114.554 0.033 0.000 2.746 707 T HA -0.164 4.186 4.350 0.000 0.000 0.267 707 T C 1.720 176.462 174.700 0.071 0.000 1.039 707 T CA 1.245 63.383 62.100 0.063 0.000 1.142 707 T CB -0.328 68.621 68.868 0.134 0.000 0.866 707 T HN 0.064 nan 8.240 nan 0.000 0.444 708 N N 1.178 119.925 118.700 0.078 0.000 2.104 708 N HA -0.024 4.716 4.740 0.000 0.000 0.190 708 N C 1.723 177.261 175.510 0.047 0.000 1.024 708 N CA 1.135 54.217 53.050 0.054 0.000 0.853 708 N CB -0.546 37.967 38.487 0.043 0.000 1.008 708 N HN 0.350 nan 8.380 nan 0.000 0.424 709 L N -0.567 120.680 121.223 0.041 0.000 2.131 709 L HA -0.178 4.162 4.340 0.000 0.000 0.210 709 L C 2.351 179.257 176.870 0.060 0.000 1.092 709 L CA 0.721 55.585 54.840 0.041 0.000 0.759 709 L CB -0.356 41.715 42.059 0.019 0.000 0.903 709 L HN 0.311 nan 8.230 nan 0.000 0.435 710 C N -0.609 118.719 119.300 0.047 0.000 2.457 710 C HA -0.058 4.402 4.460 0.000 0.000 0.278 710 C C 3.101 178.152 174.990 0.102 0.000 1.309 710 C CA 0.588 59.643 59.018 0.062 0.000 1.735 710 C CB -0.859 26.899 27.740 0.030 0.000 1.992 710 C HN 0.609 nan 8.230 nan 0.000 0.493 711 A N 0.791 123.656 122.820 0.074 0.000 1.858 711 A HA -0.130 4.190 4.320 0.000 0.000 0.216 711 A C 1.965 179.587 177.584 0.064 0.000 1.190 711 A CA 1.637 53.711 52.037 0.062 0.000 0.617 711 A CB -0.694 18.333 19.000 0.045 0.000 0.827 711 A HN 0.548 nan 8.150 nan 0.000 0.443 712 I N -0.982 119.625 120.570 0.063 0.000 2.399 712 I HA -0.301 3.869 4.170 0.000 0.000 0.254 712 I C 2.403 178.561 176.117 0.068 0.000 1.146 712 I CA 1.782 63.114 61.300 0.052 0.000 1.412 712 I CB -0.396 37.633 38.000 0.049 0.000 1.076 712 I HN 0.564 nan 8.210 nan 0.000 0.432 713 H N 0.965 120.039 119.070 0.008 0.000 2.423 713 H HA -0.015 4.541 4.556 0.000 0.000 0.297 713 H C 1.948 177.280 175.328 0.006 0.000 1.075 713 H CA 1.415 57.467 56.048 0.007 0.000 1.342 713 H CB 0.136 29.903 29.762 0.007 0.000 1.395 713 H HN 0.295 nan 8.280 nan 0.000 0.530 714 A N 0.060 122.889 122.820 0.016 0.000 2.302 714 A HA 0.170 4.490 4.320 0.000 0.000 0.219 714 A C 0.515 178.076 177.584 -0.037 0.000 1.243 714 A CA 0.220 52.239 52.037 -0.029 0.000 0.856 714 A CB -0.322 18.695 19.000 0.028 0.000 0.893 714 A HN 0.512 nan 8.150 nan 0.000 0.491 715 K N -0.899 119.476 120.400 -0.041 0.000 3.117 715 K HA -0.175 4.146 4.320 0.000 0.000 0.269 715 K C -0.204 176.390 176.600 -0.010 0.000 1.098 715 K CA 0.917 57.187 56.287 -0.029 0.000 0.785 715 K CB -1.236 31.239 32.500 -0.041 0.000 1.242 715 K HN 0.684 nan 8.250 nan 0.000 0.491 716 R N -0.682 119.819 120.500 0.002 0.000 2.930 716 R HA 0.508 4.848 4.340 0.000 0.000 0.257 716 R C 0.909 177.214 176.300 0.009 0.000 1.107 716 R CA -0.290 55.813 56.100 0.006 0.000 0.999 716 R CB 1.502 31.809 30.300 0.012 0.000 1.209 716 R HN 0.053 nan 8.270 nan 0.000 0.486 717 V N -3.501 116.417 119.914 0.007 0.000 3.398 717 V HA 0.282 4.402 4.120 0.000 0.000 0.298 717 V C -0.118 175.977 176.094 0.001 0.000 1.496 717 V CA -0.067 62.235 62.300 0.004 0.000 1.044 717 V CB 1.195 33.018 31.823 0.000 0.000 0.880 717 V HN 0.562 nan 8.190 nan 0.000 0.443 718 T N 4.725 119.282 114.554 0.005 0.000 2.758 718 T HA 0.675 5.025 4.350 0.000 0.000 0.285 718 T C -0.004 174.704 174.700 0.013 0.000 0.981 718 T CA -0.123 61.978 62.100 0.003 0.000 0.965 718 T CB 1.469 70.340 68.868 0.004 0.000 0.927 718 T HN 0.550 nan 8.240 nan 0.000 0.448 719 I N 1.571 122.149 120.570 0.013 0.000 2.529 719 I HA 0.561 4.731 4.170 0.000 0.000 0.284 719 I C -0.171 175.972 176.117 0.043 0.000 1.082 719 I CA -0.465 60.858 61.300 0.037 0.000 1.406 719 I CB 0.456 38.491 38.000 0.059 0.000 1.405 719 I HN 0.449 nan 8.210 nan 0.000 0.548 720 M N 5.305 124.935 119.600 0.049 0.000 2.761 720 M HA 0.422 4.903 4.480 0.000 0.000 0.305 720 M C -1.945 174.386 176.300 0.053 0.000 1.235 720 M CA -1.596 53.731 55.300 0.046 0.000 0.850 720 M CB 1.765 34.385 32.600 0.034 0.000 1.744 720 M HN 0.248 nan 8.290 nan 0.000 0.480 721 P HA -0.218 nan 4.420 nan 0.000 0.216 721 P C 0.849 178.171 177.300 0.036 0.000 1.150 721 P CA 1.551 64.677 63.100 0.043 0.000 0.843 721 P CB -0.089 31.632 31.700 0.035 0.000 0.787 722 K N -0.920 119.500 120.400 0.033 0.000 2.283 722 K HA -0.125 4.195 4.320 0.000 0.000 0.202 722 K C 1.215 177.834 176.600 0.031 0.000 1.048 722 K CA 1.464 57.768 56.287 0.029 0.000 0.948 722 K CB -0.627 31.890 32.500 0.028 0.000 0.742 722 K HN 0.073 nan 8.250 nan 0.000 0.458 723 D N 1.714 122.138 120.400 0.038 0.000 2.123 723 D HA -0.061 4.579 4.640 0.000 0.000 0.200 723 D C 2.114 178.431 176.300 0.029 0.000 0.976 723 D CA 1.095 55.119 54.000 0.040 0.000 0.831 723 D CB -0.088 40.744 40.800 0.053 0.000 0.974 723 D HN 0.280 nan 8.370 nan 0.000 0.469 724 I N 0.920 121.510 120.570 0.033 0.000 2.286 724 I HA -0.273 3.897 4.170 0.000 0.000 0.248 724 I C 2.314 178.431 176.117 0.000 0.000 1.115 724 I CA 1.104 62.410 61.300 0.009 0.000 1.392 724 I CB -0.256 37.749 38.000 0.009 0.000 1.065 724 I HN -0.031 nan 8.210 nan 0.000 0.418 725 Q N 0.139 119.946 119.800 0.012 0.000 2.172 725 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 725 Q C 2.193 178.197 176.000 0.007 0.000 0.964 725 Q CA 1.121 56.931 55.803 0.011 0.000 0.855 725 Q CB -0.086 28.662 28.738 0.015 0.000 0.918 725 Q HN 0.375 nan 8.270 nan 0.000 0.444 726 L N 0.436 121.663 121.223 0.007 0.000 2.044 726 L HA -0.019 4.321 4.340 0.000 0.000 0.205 726 L C 2.115 178.979 176.870 -0.010 0.000 1.075 726 L CA 1.984 56.824 54.840 0.001 0.000 0.747 726 L CB -0.863 41.199 42.059 0.004 0.000 0.903 726 L HN 0.106 nan 8.230 nan 0.000 0.435 727 A N -0.244 122.568 122.820 -0.013 0.000 1.940 727 A HA -0.207 4.113 4.320 0.000 0.000 0.219 727 A C 2.391 179.963 177.584 -0.020 0.000 1.176 727 A CA 1.786 53.808 52.037 -0.025 0.000 0.631 727 A CB -0.540 18.440 19.000 -0.034 0.000 0.814 727 A HN 0.522 nan 8.150 nan 0.000 0.446 728 R N -1.228 119.267 120.500 -0.010 0.000 2.119 728 R HA -0.020 4.321 4.340 0.000 0.000 0.222 728 R C 2.421 178.728 176.300 0.011 0.000 1.088 728 R CA 1.133 57.238 56.100 0.009 0.000 0.984 728 R CB -0.276 30.037 30.300 0.022 0.000 0.884 728 R HN 0.596 nan 8.270 nan 0.000 0.447 729 R N 1.164 121.666 120.500 0.005 0.000 2.075 729 R HA -0.023 4.317 4.340 0.000 0.000 0.232 729 R C 2.140 178.440 176.300 0.000 0.000 1.126 729 R CA 1.166 57.268 56.100 0.005 0.000 0.963 729 R CB -0.114 30.188 30.300 0.003 0.000 0.858 729 R HN 0.117 nan 8.270 nan 0.000 0.435 730 I N 0.223 120.788 120.570 -0.007 0.000 2.439 730 I HA -0.174 3.996 4.170 0.000 0.000 0.251 730 I C 2.127 178.240 176.117 -0.007 0.000 1.139 730 I CA 0.972 62.265 61.300 -0.012 0.000 1.438 730 I CB -0.136 37.848 38.000 -0.026 0.000 1.085 730 I HN 0.152 nan 8.210 nan 0.000 0.427 731 R N 0.887 121.385 120.500 -0.003 0.000 2.285 731 R HA -0.013 4.327 4.340 0.000 0.000 0.213 731 R C 1.213 177.522 176.300 0.015 0.000 1.068 731 R CA 0.764 56.867 56.100 0.007 0.000 1.004 731 R CB -0.138 30.171 30.300 0.015 0.000 0.873 731 R HN 0.514 nan 8.270 nan 0.000 0.467 732 G N 1.059 109.866 108.800 0.013 0.000 2.142 732 G HA2 -0.252 3.708 3.960 0.000 0.000 0.225 732 G HA3 -0.252 3.708 3.960 0.000 0.000 0.225 732 G C 0.139 175.051 174.900 0.019 0.000 1.015 732 G CA 0.075 45.183 45.100 0.013 0.000 0.716 732 G HN 0.448 nan 8.290 nan 0.000 0.508 733 E N -0.594 119.622 120.200 0.025 0.000 2.476 733 E HA 0.254 4.604 4.350 0.000 0.000 0.196 733 E C 1.618 178.231 176.600 0.022 0.000 1.029 733 E CA 0.416 56.834 56.400 0.030 0.000 0.896 733 E CB 0.219 29.952 29.700 0.056 0.000 1.012 733 E HN 0.763 nan 8.360 nan 0.000 0.475 734 R N -1.505 119.005 120.500 0.016 0.000 2.496 734 R HA 0.203 4.543 4.340 0.000 0.000 0.090 734 R C 0.037 176.342 176.300 0.009 0.000 0.510 734 R CA 0.112 56.220 56.100 0.013 0.000 0.732 734 R CB -0.879 29.430 30.300 0.014 0.000 1.004 734 R HN 0.017 nan 8.270 nan 0.000 0.562 735 A N 0.000 122.825 122.820 0.008 0.000 2.254 735 A HA 0.000 4.320 4.320 0.000 0.000 0.244 735 A CA 0.000 52.040 52.037 0.006 0.000 0.836 735 A CB 0.000 19.003 19.000 0.004 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486