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 1p3k_1_E DATA FIRST_RESID 637 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VAIMPKDIQL ARRIRGERA 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 637 K HA 0.000 nan 4.320 nan 0.000 0.191 637 K C 0.000 176.590 176.600 -0.016 0.000 0.988 637 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 637 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 638 P HA -0.053 nan 4.420 nan 0.000 0.265 638 P C -1.117 176.180 177.300 -0.005 0.000 1.187 638 P CA 0.176 63.278 63.100 0.004 0.000 0.766 638 P CB 0.316 32.017 31.700 0.001 0.000 0.820 639 H N 3.737 122.754 119.070 -0.089 0.000 2.683 639 H HA 0.329 4.885 4.556 0.000 0.000 0.339 639 H C -0.048 175.171 175.328 -0.181 0.000 1.081 639 H CA -0.085 55.871 56.048 -0.152 0.000 1.432 639 H CB 0.696 30.348 29.762 -0.184 0.000 1.462 639 H HN 0.373 nan 8.280 nan 0.000 0.557 640 R N 5.271 125.560 120.500 -0.352 0.000 2.512 640 R HA 0.153 4.493 4.340 0.000 0.000 0.291 640 R C -1.457 174.693 176.300 -0.249 0.000 1.097 640 R CA -0.615 55.383 56.100 -0.170 0.000 0.940 640 R CB 0.662 30.912 30.300 -0.084 0.000 1.198 640 R HN 0.490 nan 8.270 nan 0.000 0.429 641 Y N 2.901 123.239 120.300 0.062 0.000 2.511 641 Y HA 0.152 4.702 4.550 0.000 0.000 0.332 641 Y C 1.014 176.916 175.900 0.004 0.000 1.177 641 Y CA 0.139 58.266 58.100 0.045 0.000 1.422 641 Y CB 0.689 39.197 38.460 0.080 0.000 1.271 641 Y HN 0.321 nan 8.280 nan 0.000 0.550 642 R N 4.522 125.113 120.500 0.152 0.000 2.694 642 R HA 0.132 4.472 4.340 0.000 0.000 0.268 642 R C -2.313 174.037 176.300 0.083 0.000 1.061 642 R CA -1.696 54.451 56.100 0.078 0.000 1.133 642 R CB -0.231 30.098 30.300 0.048 0.000 1.020 642 R HN 0.420 nan 8.270 nan 0.000 0.475 643 P HA -0.055 nan 4.420 nan 0.000 0.262 643 P C 0.360 177.677 177.300 0.029 0.000 1.199 643 P CA 0.711 63.833 63.100 0.038 0.000 0.763 643 P CB 0.848 32.562 31.700 0.025 0.000 0.790 644 G N 2.989 111.802 108.800 0.022 0.000 2.316 644 G HA2 -0.238 3.722 3.960 0.000 0.000 0.203 644 G HA3 -0.238 3.722 3.960 0.000 0.000 0.203 644 G C 1.087 175.986 174.900 -0.001 0.000 0.999 644 G CA 0.329 45.434 45.100 0.008 0.000 0.649 644 G HN 0.425 nan 8.290 nan 0.000 0.489 645 T N 1.325 115.884 114.554 0.008 0.000 2.701 645 T HA -0.015 4.335 4.350 0.000 0.000 0.263 645 T C 2.490 177.132 174.700 -0.097 0.000 1.040 645 T CA 2.021 64.106 62.100 -0.024 0.000 1.147 645 T CB -0.305 68.582 68.868 0.032 0.000 0.865 645 T HN 0.312 nan 8.240 nan 0.000 0.426 646 V N 1.973 121.829 119.914 -0.097 0.000 2.358 646 V HA -0.132 3.988 4.120 0.000 0.000 0.246 646 V C 2.956 179.009 176.094 -0.068 0.000 1.047 646 V CA 1.506 63.732 62.300 -0.123 0.000 1.035 646 V CB -1.384 30.398 31.823 -0.068 0.000 0.658 646 V HN 0.520 nan 8.190 nan 0.000 0.452 647 A N 0.083 122.883 122.820 -0.035 0.000 1.892 647 A HA -0.229 4.091 4.320 0.000 0.000 0.218 647 A C 2.244 179.814 177.584 -0.024 0.000 1.188 647 A CA 2.173 54.198 52.037 -0.020 0.000 0.631 647 A CB -0.638 18.353 19.000 -0.015 0.000 0.822 647 A HN 0.514 nan 8.150 nan 0.000 0.447 648 L N -1.403 119.799 121.223 -0.035 0.000 2.141 648 L HA -0.147 4.193 4.340 0.000 0.000 0.209 648 L C 2.882 179.719 176.870 -0.054 0.000 1.094 648 L CA 1.013 55.832 54.840 -0.036 0.000 0.763 648 L CB -0.435 41.604 42.059 -0.033 0.000 0.908 648 L HN 0.367 nan 8.230 nan 0.000 0.437 649 R N 0.179 120.629 120.500 -0.084 0.000 2.081 649 R HA -0.179 4.161 4.340 0.000 0.000 0.235 649 R C 2.118 178.351 176.300 -0.112 0.000 1.131 649 R CA 1.541 57.573 56.100 -0.112 0.000 0.960 649 R CB -0.310 29.896 30.300 -0.157 0.000 0.856 649 R HN 0.497 nan 8.270 nan 0.000 0.436 650 E N 0.528 120.686 120.200 -0.070 0.000 2.077 650 E HA -0.165 4.185 4.350 0.000 0.000 0.193 650 E C 2.095 178.717 176.600 0.037 0.000 0.989 650 E CA 1.118 57.503 56.400 -0.024 0.000 0.800 650 E CB -0.156 29.614 29.700 0.118 0.000 0.746 650 E HN 0.330 nan 8.360 nan 0.000 0.452 651 I N 0.895 121.485 120.570 0.034 0.000 2.163 651 I HA -0.299 3.871 4.170 0.000 0.000 0.243 651 I C 2.512 178.630 176.117 0.002 0.000 1.085 651 I CA 1.276 62.598 61.300 0.038 0.000 1.347 651 I CB -0.326 37.678 38.000 0.007 0.000 1.044 651 I HN 0.044 nan 8.210 nan 0.000 0.408 652 R N 0.175 120.651 120.500 -0.040 0.000 2.096 652 R HA -0.157 4.183 4.340 0.000 0.000 0.235 652 R C 2.476 178.719 176.300 -0.095 0.000 1.127 652 R CA 1.151 57.216 56.100 -0.057 0.000 0.968 652 R CB -0.339 29.923 30.300 -0.065 0.000 0.861 652 R HN 0.360 nan 8.270 nan 0.000 0.440 653 R N 0.153 120.546 120.500 -0.178 0.000 2.057 653 R HA -0.134 4.206 4.340 0.000 0.000 0.229 653 R C 1.733 177.846 176.300 -0.312 0.000 1.136 653 R CA 1.538 57.452 56.100 -0.310 0.000 0.952 653 R CB -0.273 29.708 30.300 -0.532 0.000 0.848 653 R HN 0.263 nan 8.270 nan 0.000 0.430 654 Y N 0.609 120.887 120.300 -0.038 0.000 2.293 654 Y HA -0.088 4.462 4.550 -0.000 0.000 0.291 654 Y C 2.395 178.278 175.900 -0.029 0.000 1.137 654 Y CA 0.949 59.028 58.100 -0.035 0.000 1.202 654 Y CB 0.128 38.563 38.460 -0.043 0.000 0.990 654 Y HN 0.215 nan 8.280 nan 0.000 0.537 655 Q N 0.121 119.975 119.800 0.091 0.000 2.436 655 Q HA -0.149 4.191 4.340 0.000 0.000 0.209 655 Q C 1.916 177.928 176.000 0.020 0.000 0.965 655 Q CA 0.801 56.633 55.803 0.049 0.000 0.910 655 Q CB 0.111 28.865 28.738 0.027 0.000 0.980 655 Q HN 0.417 nan 8.270 nan 0.000 0.491 656 K N 0.203 120.602 120.400 -0.001 0.000 2.308 656 K HA 0.010 4.330 4.320 0.000 0.000 0.197 656 K C 0.816 177.411 176.600 -0.007 0.000 1.049 656 K CA 0.472 56.749 56.287 -0.017 0.000 0.991 656 K CB 0.464 32.937 32.500 -0.046 0.000 0.836 656 K HN 0.085 nan 8.250 nan 0.000 0.500 657 S N -0.804 114.901 115.700 0.007 0.000 2.666 657 S HA 0.185 4.655 4.470 0.000 0.000 0.279 657 S C 0.703 175.327 174.600 0.040 0.000 1.149 657 S CA -0.029 58.184 58.200 0.021 0.000 1.020 657 S CB 1.280 64.499 63.200 0.032 0.000 1.127 657 S HN 0.245 nan 8.310 nan 0.000 0.537 658 T N -3.133 111.443 114.554 0.036 0.000 3.407 658 T HA 0.284 4.634 4.350 0.000 0.000 0.308 658 T C -0.722 173.991 174.700 0.021 0.000 0.919 658 T CA -0.484 61.633 62.100 0.027 0.000 0.960 658 T CB -0.548 68.329 68.868 0.014 0.000 1.193 658 T HN 0.623 nan 8.240 nan 0.000 0.568 659 E N 1.852 122.072 120.200 0.034 0.000 2.373 659 E HA 0.577 4.927 4.350 0.000 0.000 0.263 659 E C -0.052 176.550 176.600 0.004 0.000 1.073 659 E CA -0.786 55.625 56.400 0.018 0.000 0.894 659 E CB 0.529 30.247 29.700 0.030 0.000 1.008 659 E HN 0.351 nan 8.360 nan 0.000 0.420 660 L N 1.981 123.189 121.223 -0.027 0.000 2.483 660 L HA -0.030 4.310 4.340 0.000 0.000 0.276 660 L C 0.703 177.538 176.870 -0.058 0.000 1.213 660 L CA 0.180 54.982 54.840 -0.063 0.000 0.843 660 L CB 0.188 42.186 42.059 -0.101 0.000 1.107 660 L HN 0.589 nan 8.230 nan 0.000 0.487 661 L N 3.952 125.124 121.223 -0.086 0.000 2.728 661 L HA 0.355 4.695 4.340 0.000 0.000 0.238 661 L C 0.142 176.961 176.870 -0.085 0.000 1.143 661 L CA 0.046 54.824 54.840 -0.104 0.000 0.937 661 L CB 0.128 42.076 42.059 -0.184 0.000 1.225 661 L HN 0.461 nan 8.230 nan 0.000 0.507 662 I N 0.155 120.680 120.570 -0.076 0.000 2.493 662 I HA 0.320 4.490 4.170 0.000 0.000 0.298 662 I C 0.131 176.241 176.117 -0.011 0.000 0.998 662 I CA -0.988 60.293 61.300 -0.031 0.000 1.137 662 I CB 1.555 39.544 38.000 -0.018 0.000 1.310 662 I HN -0.008 nan 8.210 nan 0.000 0.445 663 R N 4.957 125.473 120.500 0.027 0.000 2.504 663 R HA 0.007 4.347 4.340 0.000 0.000 0.291 663 R C 1.041 177.381 176.300 0.066 0.000 0.974 663 R CA -0.003 56.119 56.100 0.037 0.000 1.077 663 R CB 0.176 30.500 30.300 0.040 0.000 0.926 663 R HN 0.524 nan 8.270 nan 0.000 0.407 664 K N 2.212 122.638 120.400 0.044 0.000 2.000 664 K HA -0.226 4.094 4.320 0.000 0.000 0.218 664 K C 1.844 178.503 176.600 0.098 0.000 1.053 664 K CA 1.473 57.798 56.287 0.062 0.000 0.946 664 K CB -0.373 32.148 32.500 0.036 0.000 0.723 664 K HN 0.364 nan 8.250 nan 0.000 0.446 665 L N 1.479 122.738 121.223 0.062 0.000 1.994 665 L HA -0.097 4.243 4.340 0.000 0.000 0.208 665 L C -1.066 175.832 176.870 0.045 0.000 1.071 665 L CA 1.796 56.664 54.840 0.046 0.000 0.745 665 L CB -1.452 40.624 42.059 0.028 0.000 0.892 665 L HN 0.080 nan 8.230 nan 0.000 0.431 666 P HA -0.226 nan 4.420 nan 0.000 0.216 666 P C 1.668 178.993 177.300 0.042 0.000 1.150 666 P CA 1.592 64.716 63.100 0.039 0.000 0.843 666 P CB -0.252 31.478 31.700 0.049 0.000 0.787 667 F N 0.297 120.227 119.950 -0.034 0.000 2.186 667 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 667 F C 2.457 178.211 175.800 -0.076 0.000 1.090 667 F CA 1.504 59.477 58.000 -0.046 0.000 1.307 667 F CB -0.622 38.354 39.000 -0.039 0.000 1.019 667 F HN -0.127 nan 8.300 nan 0.000 0.489 668 Q N 0.239 120.033 119.800 -0.011 0.000 2.061 668 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 668 Q C 2.383 178.250 176.000 -0.222 0.000 0.984 668 Q CA 1.927 57.653 55.803 -0.128 0.000 0.846 668 Q CB -0.126 28.592 28.738 -0.033 0.000 0.902 668 Q HN 0.398 nan 8.270 nan 0.000 0.421 669 R N -0.074 120.339 120.500 -0.145 0.000 2.081 669 R HA -0.163 4.177 4.340 0.000 0.000 0.235 669 R C 2.401 178.593 176.300 -0.181 0.000 1.131 669 R CA 1.268 57.292 56.100 -0.128 0.000 0.960 669 R CB -0.496 29.759 30.300 -0.074 0.000 0.856 669 R HN 0.276 nan 8.270 nan 0.000 0.436 670 L N 0.813 121.889 121.223 -0.245 0.000 2.083 670 L HA -0.125 4.215 4.340 0.000 0.000 0.209 670 L C 2.029 178.692 176.870 -0.345 0.000 1.083 670 L CA 1.499 56.173 54.840 -0.277 0.000 0.752 670 L CB -0.268 41.590 42.059 -0.333 0.000 0.899 670 L HN -0.093 nan 8.230 nan 0.000 0.433 671 V N -0.103 119.516 119.914 -0.493 0.000 2.270 671 V HA -0.254 3.866 4.120 0.000 0.000 0.245 671 V C 2.751 178.637 176.094 -0.346 0.000 1.043 671 V CA 2.053 64.059 62.300 -0.489 0.000 1.014 671 V CB -0.464 30.973 31.823 -0.642 0.000 0.645 671 V HN 0.462 nan 8.190 nan 0.000 0.447 672 R N -0.337 119.969 120.500 -0.322 0.000 2.096 672 R HA -0.207 4.133 4.340 0.000 0.000 0.235 672 R C 2.354 178.635 176.300 -0.032 0.000 1.127 672 R CA 1.797 57.819 56.100 -0.130 0.000 0.968 672 R CB -0.330 29.919 30.300 -0.085 0.000 0.861 672 R HN 0.657 nan 8.270 nan 0.000 0.440 673 E N 1.116 121.272 120.200 -0.073 0.000 2.023 673 E HA -0.219 4.131 4.350 0.000 0.000 0.196 673 E C 1.949 178.541 176.600 -0.013 0.000 1.003 673 E CA 1.386 57.764 56.400 -0.038 0.000 0.809 673 E CB -0.068 29.598 29.700 -0.058 0.000 0.755 673 E HN 0.270 nan 8.360 nan 0.000 0.449 674 I N 1.061 121.605 120.570 -0.043 0.000 2.163 674 I HA -0.290 3.880 4.170 0.000 0.000 0.243 674 I C 2.659 178.818 176.117 0.070 0.000 1.085 674 I CA 1.108 62.401 61.300 -0.010 0.000 1.347 674 I CB -0.401 37.562 38.000 -0.062 0.000 1.044 674 I HN 0.232 nan 8.210 nan 0.000 0.408 675 A N 0.141 123.022 122.820 0.101 0.000 1.865 675 A HA -0.304 4.016 4.320 0.000 0.000 0.217 675 A C 2.339 180.055 177.584 0.221 0.000 1.191 675 A CA 2.044 54.226 52.037 0.241 0.000 0.623 675 A CB -0.879 18.387 19.000 0.443 0.000 0.826 675 A HN 0.527 nan 8.150 nan 0.000 0.444 676 Q N -0.265 119.629 119.800 0.157 0.000 2.020 676 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 676 Q C 0.016 176.062 176.000 0.077 0.000 0.982 676 Q CA 1.708 57.571 55.803 0.100 0.000 0.838 676 Q CB -0.329 28.454 28.738 0.074 0.000 0.899 676 Q HN 0.499 nan 8.270 nan 0.000 0.423 677 D N 0.261 120.707 120.400 0.076 0.000 2.977 677 D HA 0.055 4.695 4.640 0.000 0.000 0.241 677 D C -0.921 175.458 176.300 0.133 0.000 1.206 677 D CA 0.311 54.352 54.000 0.068 0.000 0.902 677 D CB -0.574 40.251 40.800 0.041 0.000 1.131 677 D HN 0.163 nan 8.370 nan 0.000 0.447 678 F N 1.052 121.007 119.950 0.008 0.000 3.181 678 F HA 0.158 4.685 4.527 0.000 0.000 0.418 678 F C -1.089 174.716 175.800 0.008 0.000 1.117 678 F CA -0.710 57.293 58.000 0.006 0.000 1.255 678 F CB 0.202 39.208 39.000 0.009 0.000 2.615 678 F HN -0.298 nan 8.300 nan 0.000 0.640 679 K N 2.703 122.940 120.400 -0.271 0.000 4.754 679 K HA -0.093 4.227 4.320 0.000 0.000 0.933 679 K C -0.422 176.114 176.600 -0.106 0.000 1.744 679 K CA 1.020 57.123 56.287 -0.306 0.000 1.399 679 K CB -1.058 31.116 32.500 -0.542 0.000 2.862 679 K HN 0.955 nan 8.250 nan 0.000 0.194 680 T N 0.182 114.686 114.554 -0.085 0.000 2.810 680 T HA 0.556 4.906 4.350 0.000 0.000 0.277 680 T C 0.259 174.936 174.700 -0.039 0.000 0.973 680 T CA 0.522 62.599 62.100 -0.037 0.000 0.949 680 T CB 0.677 69.526 68.868 -0.031 0.000 1.075 680 T HN 0.465 nan 8.240 nan 0.000 0.537 681 D N -0.773 119.616 120.400 -0.018 0.000 2.870 681 D HA -0.112 4.528 4.640 0.000 0.000 0.228 681 D C -0.656 175.623 176.300 -0.036 0.000 1.147 681 D CA 0.553 54.540 54.000 -0.022 0.000 0.757 681 D CB -1.785 38.995 40.800 -0.033 0.000 1.091 681 D HN 0.543 nan 8.370 nan 0.000 0.429 682 L N -0.206 121.000 121.223 -0.029 0.000 2.343 682 L HA 0.559 4.899 4.340 0.000 0.000 0.275 682 L C 1.062 177.879 176.870 -0.088 0.000 1.056 682 L CA -0.593 54.189 54.840 -0.096 0.000 0.804 682 L CB 1.276 43.258 42.059 -0.129 0.000 1.203 682 L HN -0.088 nan 8.230 nan 0.000 0.440 683 R N 1.479 121.867 120.500 -0.186 0.000 2.832 683 R HA 0.631 4.971 4.340 0.000 0.000 0.271 683 R C -1.597 174.532 176.300 -0.285 0.000 0.996 683 R CA -0.735 55.307 56.100 -0.096 0.000 0.977 683 R CB 2.085 32.357 30.300 -0.046 0.000 1.168 683 R HN 0.287 nan 8.270 nan 0.000 0.482 684 F N 0.795 120.755 119.950 0.016 0.000 2.539 684 F HA 0.262 4.789 4.527 -0.000 0.000 0.318 684 F C 0.164 175.978 175.800 0.023 0.000 1.135 684 F CA -0.707 57.306 58.000 0.022 0.000 0.915 684 F CB 2.143 41.158 39.000 0.025 0.000 1.176 684 F HN 0.184 nan 8.300 nan 0.000 0.440 685 Q N 1.685 121.585 119.800 0.167 0.000 2.311 685 Q HA 0.096 4.436 4.340 0.000 0.000 0.272 685 Q C 1.278 177.370 176.000 0.153 0.000 1.012 685 Q CA 0.237 56.111 55.803 0.118 0.000 0.891 685 Q CB 1.241 30.026 28.738 0.078 0.000 1.201 685 Q HN 0.914 nan 8.270 nan 0.000 0.391 686 S N 1.075 116.842 115.700 0.111 0.000 2.392 686 S HA -0.265 4.205 4.470 0.000 0.000 0.232 686 S C 1.876 176.531 174.600 0.091 0.000 1.041 686 S CA 1.803 60.060 58.200 0.095 0.000 1.026 686 S CB -0.404 62.836 63.200 0.065 0.000 0.845 686 S HN 0.740 nan 8.310 nan 0.000 0.465 687 S N 2.104 117.853 115.700 0.083 0.000 2.453 687 S HA 0.278 4.748 4.470 0.000 0.000 0.231 687 S C 1.931 176.587 174.600 0.093 0.000 1.005 687 S CA 0.522 58.765 58.200 0.071 0.000 0.949 687 S CB -0.627 62.605 63.200 0.054 0.000 0.774 687 S HN 0.786 nan 8.310 nan 0.000 0.510 688 A N 1.335 124.237 122.820 0.136 0.000 1.968 688 A HA 0.211 4.531 4.320 0.000 0.000 0.217 688 A C 2.250 179.947 177.584 0.189 0.000 1.169 688 A CA 1.199 53.345 52.037 0.182 0.000 0.638 688 A CB -0.715 18.445 19.000 0.267 0.000 0.812 688 A HN 0.465 nan 8.150 nan 0.000 0.446 689 V N -0.486 119.524 119.914 0.160 0.000 2.591 689 V HA -0.177 3.943 4.120 0.000 0.000 0.249 689 V C 2.496 178.669 176.094 0.133 0.000 1.053 689 V CA 1.492 63.854 62.300 0.104 0.000 1.068 689 V CB -0.631 31.220 31.823 0.045 0.000 0.689 689 V HN 0.443 nan 8.190 nan 0.000 0.462 690 M N 0.200 119.850 119.600 0.084 0.000 2.254 690 M HA 0.047 4.527 4.480 0.000 0.000 0.265 690 M C 2.358 178.669 176.300 0.019 0.000 1.066 690 M CA 1.793 57.112 55.300 0.032 0.000 1.123 690 M CB -1.318 31.296 32.600 0.023 0.000 1.388 690 M HN 0.393 nan 8.290 nan 0.000 0.425 691 A N 0.084 122.935 122.820 0.052 0.000 1.930 691 A HA -0.085 4.235 4.320 0.000 0.000 0.217 691 A C 2.269 179.885 177.584 0.052 0.000 1.175 691 A CA 1.113 53.176 52.037 0.044 0.000 0.627 691 A CB -0.812 18.222 19.000 0.057 0.000 0.815 691 A HN 0.450 nan 8.150 nan 0.000 0.443 692 L N -0.995 120.291 121.223 0.105 0.000 2.093 692 L HA -0.208 4.132 4.340 0.000 0.000 0.208 692 L C 2.830 179.767 176.870 0.112 0.000 1.085 692 L CA 1.670 56.603 54.840 0.155 0.000 0.755 692 L CB -0.368 41.831 42.059 0.234 0.000 0.904 692 L HN 0.562 nan 8.230 nan 0.000 0.435 693 Q N -0.281 119.474 119.800 -0.075 0.000 2.123 693 Q HA -0.183 4.157 4.340 0.000 0.000 0.199 693 Q C 2.063 177.878 176.000 -0.308 0.000 0.966 693 Q CA 1.015 56.441 55.803 -0.628 0.000 0.845 693 Q CB 0.249 28.471 28.738 -0.859 0.000 0.907 693 Q HN 0.379 nan 8.270 nan 0.000 0.439 694 E N 0.146 120.262 120.200 -0.140 0.000 2.072 694 E HA -0.153 4.197 4.350 0.000 0.000 0.191 694 E C 1.791 178.373 176.600 -0.030 0.000 0.985 694 E CA 1.130 57.486 56.400 -0.074 0.000 0.801 694 E CB -0.156 29.524 29.700 -0.033 0.000 0.750 694 E HN 0.453 nan 8.360 nan 0.000 0.452 695 A N 0.917 123.735 122.820 -0.002 0.000 1.872 695 A HA -0.096 4.224 4.320 0.000 0.000 0.214 695 A C 2.509 180.134 177.584 0.068 0.000 1.187 695 A CA 1.544 53.602 52.037 0.035 0.000 0.614 695 A CB -0.452 18.570 19.000 0.038 0.000 0.826 695 A HN 0.168 nan 8.150 nan 0.000 0.442 696 S N 0.137 115.870 115.700 0.055 0.000 2.359 696 S HA -0.184 4.286 4.470 0.000 0.000 0.224 696 S C 1.860 176.526 174.600 0.110 0.000 1.035 696 S CA 1.607 59.873 58.200 0.110 0.000 1.018 696 S CB -0.375 62.916 63.200 0.151 0.000 0.876 696 S HN 0.682 nan 8.310 nan 0.000 0.448 697 E N 1.344 121.541 120.200 -0.004 0.000 2.072 697 E HA -0.067 4.283 4.350 0.000 0.000 0.191 697 E C 2.344 178.962 176.600 0.030 0.000 0.985 697 E CA 1.009 57.408 56.400 -0.002 0.000 0.801 697 E CB -0.267 29.391 29.700 -0.070 0.000 0.750 697 E HN 0.518 nan 8.360 nan 0.000 0.452 698 A N 0.904 123.743 122.820 0.033 0.000 2.015 698 A HA -0.187 4.133 4.320 0.000 0.000 0.219 698 A C 1.971 179.579 177.584 0.041 0.000 1.163 698 A CA 1.077 53.133 52.037 0.033 0.000 0.646 698 A CB -0.565 18.454 19.000 0.032 0.000 0.806 698 A HN 0.385 nan 8.150 nan 0.000 0.448 699 Y N 0.303 120.591 120.300 -0.019 0.000 2.153 699 Y HA -0.061 4.489 4.550 0.000 0.000 0.289 699 Y C 1.882 177.750 175.900 -0.054 0.000 1.127 699 Y CA 1.677 59.759 58.100 -0.030 0.000 1.131 699 Y CB -0.338 38.104 38.460 -0.029 0.000 0.995 699 Y HN 0.176 nan 8.280 nan 0.000 0.505 700 L N -0.822 120.289 121.223 -0.185 0.000 2.046 700 L HA -0.198 4.142 4.340 0.000 0.000 0.208 700 L C 2.348 179.111 176.870 -0.178 0.000 1.077 700 L CA 1.125 55.794 54.840 -0.286 0.000 0.747 700 L CB -0.679 41.370 42.059 -0.018 0.000 0.896 700 L HN 0.153 nan 8.230 nan 0.000 0.432 701 V N -0.005 119.913 119.914 0.006 0.000 2.407 701 V HA -0.260 3.860 4.120 0.000 0.000 0.248 701 V C 2.649 178.757 176.094 0.023 0.000 1.055 701 V CA 1.756 64.122 62.300 0.109 0.000 1.049 701 V CB -0.690 31.169 31.823 0.059 0.000 0.662 701 V HN 0.477 nan 8.190 nan 0.000 0.455 702 A N -0.466 122.295 122.820 -0.097 0.000 1.930 702 A HA -0.089 4.231 4.320 0.000 0.000 0.215 702 A C 2.091 179.564 177.584 -0.185 0.000 1.176 702 A CA 1.447 53.414 52.037 -0.117 0.000 0.632 702 A CB -0.428 18.491 19.000 -0.134 0.000 0.819 702 A HN 0.427 nan 8.150 nan 0.000 0.445 703 L N -1.020 119.979 121.223 -0.373 0.000 2.046 703 L HA -0.049 4.291 4.340 0.000 0.000 0.208 703 L C 2.158 178.867 176.870 -0.268 0.000 1.077 703 L CA 1.838 56.418 54.840 -0.432 0.000 0.747 703 L CB -0.846 40.786 42.059 -0.712 0.000 0.896 703 L HN 0.426 nan 8.230 nan 0.000 0.432 704 F N 0.021 119.890 119.950 -0.136 0.000 2.216 704 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 704 F C 2.361 178.123 175.800 -0.063 0.000 1.085 704 F CA 1.308 59.258 58.000 -0.082 0.000 1.326 704 F CB -0.181 38.777 39.000 -0.070 0.000 1.027 704 F HN 0.212 nan 8.300 nan 0.000 0.497 705 E N 0.245 120.509 120.200 0.107 0.000 2.031 705 E HA -0.217 4.133 4.350 0.000 0.000 0.193 705 E C 1.719 178.332 176.600 0.023 0.000 0.994 705 E CA 1.533 57.964 56.400 0.051 0.000 0.800 705 E CB -0.196 29.515 29.700 0.018 0.000 0.752 705 E HN 0.316 nan 8.360 nan 0.000 0.447 706 D N -0.000 120.391 120.400 -0.014 0.000 2.123 706 D HA -0.131 4.509 4.640 0.000 0.000 0.196 706 D C 1.982 178.276 176.300 -0.010 0.000 0.992 706 D CA 1.402 55.385 54.000 -0.029 0.000 0.833 706 D CB -0.565 40.198 40.800 -0.063 0.000 0.954 706 D HN 0.084 nan 8.370 nan 0.000 0.455 707 T N 0.532 115.087 114.554 0.002 0.000 2.720 707 T HA -0.182 4.168 4.350 0.000 0.000 0.268 707 T C 1.712 176.446 174.700 0.058 0.000 1.037 707 T CA 1.377 63.497 62.100 0.033 0.000 1.144 707 T CB -0.333 68.583 68.868 0.080 0.000 0.864 707 T HN 0.076 nan 8.240 nan 0.000 0.444 708 N N 0.939 119.682 118.700 0.072 0.000 2.166 708 N HA 0.006 4.746 4.740 0.000 0.000 0.186 708 N C 1.745 177.282 175.510 0.044 0.000 1.019 708 N CA 1.021 54.105 53.050 0.058 0.000 0.856 708 N CB -0.485 38.034 38.487 0.053 0.000 0.993 708 N HN 0.356 nan 8.380 nan 0.000 0.426 709 L N -0.436 120.807 121.223 0.034 0.000 2.017 709 L HA -0.200 4.140 4.340 0.000 0.000 0.208 709 L C 2.411 179.310 176.870 0.048 0.000 1.073 709 L CA 0.986 55.844 54.840 0.032 0.000 0.745 709 L CB -0.541 41.522 42.059 0.007 0.000 0.894 709 L HN 0.281 nan 8.230 nan 0.000 0.432 710 C N -0.307 119.012 119.300 0.031 0.000 2.413 710 C HA -0.162 4.298 4.460 0.000 0.000 0.277 710 C C 3.113 178.160 174.990 0.094 0.000 1.265 710 C CA 0.663 59.710 59.018 0.048 0.000 1.752 710 C CB -1.129 26.622 27.740 0.017 0.000 1.998 710 C HN 0.619 nan 8.230 nan 0.000 0.489 711 A N 0.499 123.361 122.820 0.070 0.000 1.873 711 A HA -0.108 4.212 4.320 0.000 0.000 0.215 711 A C 2.011 179.634 177.584 0.065 0.000 1.186 711 A CA 1.554 53.628 52.037 0.062 0.000 0.616 711 A CB -0.590 18.440 19.000 0.049 0.000 0.823 711 A HN 0.569 nan 8.150 nan 0.000 0.442 712 I N -1.225 119.386 120.570 0.067 0.000 2.286 712 I HA -0.283 3.887 4.170 0.000 0.000 0.248 712 I C 2.466 178.628 176.117 0.075 0.000 1.115 712 I CA 1.756 63.091 61.300 0.058 0.000 1.392 712 I CB -0.408 37.624 38.000 0.053 0.000 1.065 712 I HN 0.545 nan 8.210 nan 0.000 0.418 713 H N 1.220 120.293 119.070 0.006 0.000 2.352 713 H HA -0.107 4.449 4.556 0.000 0.000 0.299 713 H C 1.926 177.257 175.328 0.005 0.000 1.097 713 H CA 1.680 57.731 56.048 0.005 0.000 1.311 713 H CB 0.029 29.794 29.762 0.004 0.000 1.377 713 H HN 0.307 nan 8.280 nan 0.000 0.504 714 A N 0.161 123.000 122.820 0.031 0.000 2.291 714 A HA 0.121 4.441 4.320 0.000 0.000 0.220 714 A C 0.572 178.138 177.584 -0.029 0.000 1.262 714 A CA 0.338 52.362 52.037 -0.022 0.000 0.867 714 A CB -0.483 18.537 19.000 0.034 0.000 0.888 714 A HN 0.561 nan 8.150 nan 0.000 0.487 715 K N -0.819 119.561 120.400 -0.033 0.000 3.035 715 K HA -0.208 4.112 4.320 0.000 0.000 0.262 715 K C -0.093 176.504 176.600 -0.006 0.000 1.024 715 K CA 1.042 57.316 56.287 -0.023 0.000 0.748 715 K CB -1.221 31.256 32.500 -0.038 0.000 1.247 715 K HN 0.697 nan 8.250 nan 0.000 0.482 716 R N -0.735 119.769 120.500 0.007 0.000 2.923 716 R HA 0.468 4.808 4.340 0.000 0.000 0.252 716 R C 1.227 177.535 176.300 0.014 0.000 1.130 716 R CA -0.285 55.821 56.100 0.010 0.000 1.043 716 R CB 1.235 31.545 30.300 0.015 0.000 1.205 716 R HN 0.041 nan 8.270 nan 0.000 0.495 717 V N -3.216 116.706 119.914 0.012 0.000 3.548 717 V HA 0.455 4.575 4.120 0.000 0.000 0.279 717 V C 0.291 176.392 176.094 0.012 0.000 1.446 717 V CA -0.030 62.277 62.300 0.012 0.000 1.023 717 V CB 0.818 32.646 31.823 0.007 0.000 0.820 717 V HN 0.601 nan 8.190 nan 0.000 0.438 718 A N 2.620 125.448 122.820 0.013 0.000 2.258 718 A HA 0.776 5.096 4.320 0.000 0.000 0.316 718 A C 0.107 177.705 177.584 0.025 0.000 1.279 718 A CA -0.670 51.375 52.037 0.014 0.000 0.876 718 A CB 0.141 19.147 19.000 0.011 0.000 1.170 718 A HN 0.718 nan 8.150 nan 0.000 0.520 719 I N 0.522 121.112 120.570 0.033 0.000 2.813 719 I HA 0.380 4.550 4.170 0.000 0.000 0.287 719 I C -0.030 176.120 176.117 0.054 0.000 1.196 719 I CA 0.197 61.529 61.300 0.054 0.000 1.421 719 I CB 0.251 38.304 38.000 0.087 0.000 1.365 719 I HN 0.569 nan 8.210 nan 0.000 0.591 720 M N 4.817 124.449 119.600 0.053 0.000 2.690 720 M HA 0.389 4.869 4.480 0.000 0.000 0.302 720 M C -1.985 174.343 176.300 0.046 0.000 1.234 720 M CA -1.546 53.781 55.300 0.046 0.000 0.853 720 M CB 1.917 34.537 32.600 0.034 0.000 1.748 720 M HN 0.261 nan 8.290 nan 0.000 0.469 721 P HA -0.209 nan 4.420 nan 0.000 0.216 721 P C 1.028 178.341 177.300 0.022 0.000 1.150 721 P CA 1.398 64.516 63.100 0.031 0.000 0.843 721 P CB -0.076 31.640 31.700 0.026 0.000 0.787 722 K N -0.399 120.014 120.400 0.023 0.000 2.280 722 K HA -0.181 4.139 4.320 0.000 0.000 0.202 722 K C 0.955 177.567 176.600 0.020 0.000 1.047 722 K CA 1.718 58.016 56.287 0.019 0.000 0.942 722 K CB -0.652 31.860 32.500 0.021 0.000 0.739 722 K HN 0.111 nan 8.250 nan 0.000 0.457 723 D N 1.354 121.770 120.400 0.026 0.000 2.162 723 D HA 0.003 4.643 4.640 0.000 0.000 0.205 723 D C 2.178 178.482 176.300 0.008 0.000 0.964 723 D CA 0.870 54.885 54.000 0.025 0.000 0.847 723 D CB -0.106 40.718 40.800 0.041 0.000 0.988 723 D HN 0.252 nan 8.370 nan 0.000 0.480 724 I N 1.085 121.657 120.570 0.004 0.000 2.264 724 I HA -0.289 3.881 4.170 0.000 0.000 0.248 724 I C 2.335 178.434 176.117 -0.030 0.000 1.111 724 I CA 1.183 62.464 61.300 -0.031 0.000 1.382 724 I CB -0.183 37.793 38.000 -0.041 0.000 1.060 724 I HN -0.014 nan 8.210 nan 0.000 0.418 725 Q N 0.020 119.814 119.800 -0.011 0.000 2.123 725 Q HA -0.191 4.149 4.340 0.000 0.000 0.199 725 Q C 2.232 178.228 176.000 -0.008 0.000 0.966 725 Q CA 1.149 56.948 55.803 -0.007 0.000 0.845 725 Q CB -0.129 28.609 28.738 0.001 0.000 0.907 725 Q HN 0.373 nan 8.270 nan 0.000 0.439 726 L N 0.588 121.807 121.223 -0.006 0.000 2.056 726 L HA -0.051 4.289 4.340 0.000 0.000 0.207 726 L C 2.121 178.979 176.870 -0.021 0.000 1.078 726 L CA 1.928 56.763 54.840 -0.010 0.000 0.749 726 L CB -0.765 41.291 42.059 -0.004 0.000 0.901 726 L HN 0.111 nan 8.230 nan 0.000 0.433 727 A N -0.169 122.635 122.820 -0.027 0.000 1.877 727 A HA -0.208 4.112 4.320 0.000 0.000 0.216 727 A C 2.391 179.955 177.584 -0.033 0.000 1.186 727 A CA 1.808 53.821 52.037 -0.039 0.000 0.620 727 A CB -0.551 18.417 19.000 -0.055 0.000 0.822 727 A HN 0.519 nan 8.150 nan 0.000 0.443 728 R N -1.110 119.375 120.500 -0.026 0.000 2.148 728 R HA -0.056 4.284 4.340 0.000 0.000 0.223 728 R C 2.422 178.720 176.300 -0.004 0.000 1.088 728 R CA 1.181 57.277 56.100 -0.007 0.000 0.985 728 R CB -0.277 30.026 30.300 0.006 0.000 0.880 728 R HN 0.599 nan 8.270 nan 0.000 0.451 729 R N 1.298 121.793 120.500 -0.008 0.000 2.062 729 R HA -0.062 4.278 4.340 0.000 0.000 0.231 729 R C 2.186 178.480 176.300 -0.010 0.000 1.136 729 R CA 1.339 57.435 56.100 -0.007 0.000 0.948 729 R CB -0.202 30.094 30.300 -0.007 0.000 0.845 729 R HN 0.113 nan 8.270 nan 0.000 0.430 730 I N 0.460 121.020 120.570 -0.017 0.000 2.286 730 I HA -0.235 3.935 4.170 0.000 0.000 0.248 730 I C 2.250 178.358 176.117 -0.015 0.000 1.115 730 I CA 1.182 62.471 61.300 -0.020 0.000 1.392 730 I CB -0.211 37.770 38.000 -0.032 0.000 1.065 730 I HN 0.211 nan 8.210 nan 0.000 0.418 731 R N 0.897 121.390 120.500 -0.013 0.000 2.293 731 R HA -0.059 4.281 4.340 0.000 0.000 0.219 731 R C 1.189 177.491 176.300 0.004 0.000 1.091 731 R CA 0.758 56.856 56.100 -0.004 0.000 1.004 731 R CB -0.305 29.997 30.300 0.003 0.000 0.865 731 R HN 0.539 nan 8.270 nan 0.000 0.469 732 G N 0.936 109.737 108.800 0.001 0.000 2.212 732 G HA2 -0.272 3.688 3.960 0.000 0.000 0.255 732 G HA3 -0.272 3.688 3.960 0.000 0.000 0.255 732 G C 0.244 175.147 174.900 0.005 0.000 1.062 732 G CA 0.362 45.463 45.100 0.001 0.000 0.815 732 G HN 0.459 nan 8.290 nan 0.000 0.497 733 E N -1.207 118.998 120.200 0.009 0.000 2.340 733 E HA 0.099 4.449 4.350 0.000 0.000 0.198 733 E C 2.463 179.064 176.600 0.002 0.000 0.961 733 E CA 0.783 57.190 56.400 0.012 0.000 0.905 733 E CB 0.219 29.942 29.700 0.038 0.000 0.884 733 E HN 0.739 nan 8.360 nan 0.000 0.491 734 R N 0.027 120.528 120.500 0.001 0.000 2.428 734 R HA 0.476 4.816 4.340 0.000 0.000 0.193 734 R C 0.758 177.056 176.300 -0.003 0.000 0.852 734 R CA 0.490 56.589 56.100 -0.003 0.000 1.055 734 R CB 0.102 30.401 30.300 -0.001 0.000 1.343 734 R HN -0.011 nan 8.270 nan 0.000 0.655 735 A N 0.000 122.818 122.820 -0.003 0.000 2.254 735 A HA 0.000 4.320 4.320 0.000 0.000 0.244 735 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 735 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486