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 3c1b_1_E DATA FIRST_RESID 637 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL 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 0.000 176.588 176.600 -0.020 0.000 0.988 637 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 637 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 638 P HA -0.173 nan 4.420 nan 0.000 0.262 638 P C -0.413 176.885 177.300 -0.003 0.000 1.151 638 P CA 0.306 63.410 63.100 0.007 0.000 0.757 638 P CB 0.266 31.971 31.700 0.008 0.000 0.754 639 H N 3.869 122.888 119.070 -0.085 0.000 3.064 639 H HA 0.102 4.659 4.556 0.000 0.000 0.329 639 H C 0.316 175.543 175.328 -0.167 0.000 1.020 639 H CA 0.571 56.530 56.048 -0.147 0.000 1.402 639 H CB 0.497 30.151 29.762 -0.180 0.000 1.379 639 H HN 0.414 nan 8.280 nan 0.000 0.594 640 R N 4.938 125.136 120.500 -0.504 0.000 2.522 640 R HA 0.174 4.515 4.340 0.000 0.000 0.283 640 R C -1.455 174.613 176.300 -0.386 0.000 1.074 640 R CA -0.630 55.321 56.100 -0.248 0.000 0.925 640 R CB 0.912 31.138 30.300 -0.123 0.000 1.205 640 R HN 0.484 nan 8.270 nan 0.000 0.436 641 Y N 2.320 122.611 120.300 -0.014 0.000 2.326 641 Y HA 0.290 4.840 4.550 0.000 0.000 0.333 641 Y C 0.971 176.856 175.900 -0.025 0.000 1.240 641 Y CA -0.048 58.051 58.100 -0.001 0.000 1.365 641 Y CB 0.844 39.347 38.460 0.071 0.000 1.289 641 Y HN 0.318 nan 8.280 nan 0.000 0.548 642 R N 3.107 123.691 120.500 0.141 0.000 2.615 642 R HA 0.198 4.538 4.340 0.000 0.000 0.270 642 R C -2.401 173.943 176.300 0.072 0.000 1.081 642 R CA -1.784 54.356 56.100 0.067 0.000 1.154 642 R CB -0.235 30.090 30.300 0.042 0.000 1.063 642 R HN 0.388 nan 8.270 nan 0.000 0.519 643 P HA -0.045 nan 4.420 nan 0.000 0.263 643 P C 0.436 177.751 177.300 0.025 0.000 1.195 643 P CA 0.702 63.822 63.100 0.032 0.000 0.762 643 P CB 0.878 32.589 31.700 0.019 0.000 0.799 644 G N 2.926 111.737 108.800 0.019 0.000 2.339 644 G HA2 -0.268 3.692 3.960 0.000 0.000 0.209 644 G HA3 -0.268 3.692 3.960 0.000 0.000 0.209 644 G C 1.192 176.092 174.900 -0.000 0.000 1.015 644 G CA 0.371 45.475 45.100 0.007 0.000 0.635 644 G HN 0.429 nan 8.290 nan 0.000 0.499 645 T N 1.350 115.911 114.554 0.012 0.000 2.708 645 T HA -0.038 4.312 4.350 0.000 0.000 0.266 645 T C 2.502 177.152 174.700 -0.083 0.000 1.037 645 T CA 2.145 64.235 62.100 -0.017 0.000 1.146 645 T CB -0.264 68.629 68.868 0.041 0.000 0.865 645 T HN 0.376 nan 8.240 nan 0.000 0.435 646 V N 1.738 121.611 119.914 -0.069 0.000 2.427 646 V HA -0.091 4.030 4.120 0.000 0.000 0.248 646 V C 2.896 178.956 176.094 -0.058 0.000 1.051 646 V CA 1.398 63.640 62.300 -0.098 0.000 1.048 646 V CB -1.311 30.488 31.823 -0.040 0.000 0.666 646 V HN 0.502 nan 8.190 nan 0.000 0.456 647 A N 0.249 123.052 122.820 -0.028 0.000 1.883 647 A HA -0.190 4.130 4.320 0.000 0.000 0.217 647 A C 2.242 179.813 177.584 -0.022 0.000 1.186 647 A CA 1.988 54.015 52.037 -0.017 0.000 0.624 647 A CB -0.615 18.376 19.000 -0.015 0.000 0.822 647 A HN 0.499 nan 8.150 nan 0.000 0.444 648 L N -1.310 119.894 121.223 -0.032 0.000 2.083 648 L HA -0.165 4.175 4.340 0.000 0.000 0.209 648 L C 2.828 179.668 176.870 -0.050 0.000 1.083 648 L CA 1.524 56.344 54.840 -0.033 0.000 0.752 648 L CB -0.457 41.582 42.059 -0.032 0.000 0.899 648 L HN 0.436 nan 8.230 nan 0.000 0.433 649 R N 0.427 120.880 120.500 -0.078 0.000 2.081 649 R HA -0.180 4.160 4.340 0.000 0.000 0.235 649 R C 2.087 178.326 176.300 -0.101 0.000 1.131 649 R CA 1.617 57.653 56.100 -0.107 0.000 0.960 649 R CB -0.047 30.158 30.300 -0.158 0.000 0.856 649 R HN 0.449 nan 8.270 nan 0.000 0.436 650 E N 0.137 120.300 120.200 -0.061 0.000 2.106 650 E HA -0.163 4.187 4.350 0.000 0.000 0.192 650 E C 2.077 178.705 176.600 0.047 0.000 0.984 650 E CA 1.197 57.587 56.400 -0.017 0.000 0.806 650 E CB -0.067 29.700 29.700 0.111 0.000 0.750 650 E HN 0.386 nan 8.360 nan 0.000 0.458 651 I N 0.997 121.590 120.570 0.038 0.000 2.127 651 I HA -0.314 3.856 4.170 0.000 0.000 0.241 651 I C 2.474 178.600 176.117 0.015 0.000 1.075 651 I CA 1.326 62.655 61.300 0.048 0.000 1.334 651 I CB -0.280 37.728 38.000 0.013 0.000 1.040 651 I HN 0.046 nan 8.210 nan 0.000 0.405 652 R N 0.206 120.687 120.500 -0.031 0.000 2.091 652 R HA -0.194 4.146 4.340 0.000 0.000 0.238 652 R C 2.437 178.685 176.300 -0.086 0.000 1.136 652 R CA 1.381 57.451 56.100 -0.049 0.000 0.959 652 R CB -0.466 29.797 30.300 -0.060 0.000 0.856 652 R HN 0.364 nan 8.270 nan 0.000 0.437 653 R N 0.412 120.812 120.500 -0.167 0.000 2.070 653 R HA -0.171 4.169 4.340 0.000 0.000 0.233 653 R C 1.674 177.790 176.300 -0.306 0.000 1.137 653 R CA 1.730 57.649 56.100 -0.301 0.000 0.945 653 R CB -0.290 29.701 30.300 -0.515 0.000 0.845 653 R HN 0.288 nan 8.270 nan 0.000 0.430 654 Y N 0.359 120.639 120.300 -0.033 0.000 2.457 654 Y HA -0.017 4.533 4.550 0.000 0.000 0.292 654 Y C 2.275 178.161 175.900 -0.024 0.000 1.125 654 Y CA 0.678 58.761 58.100 -0.029 0.000 1.254 654 Y CB 0.196 38.636 38.460 -0.034 0.000 1.012 654 Y HN 0.210 nan 8.280 nan 0.000 0.555 655 Q N 0.109 119.962 119.800 0.088 0.000 2.435 655 Q HA -0.123 4.217 4.340 0.000 0.000 0.207 655 Q C 1.880 177.895 176.000 0.024 0.000 0.956 655 Q CA 0.702 56.536 55.803 0.052 0.000 0.917 655 Q CB 0.124 28.881 28.738 0.031 0.000 0.997 655 Q HN 0.401 nan 8.270 nan 0.000 0.497 656 K N 0.533 120.934 120.400 0.003 0.000 2.323 656 K HA 0.004 4.324 4.320 0.000 0.000 0.197 656 K C 0.612 177.210 176.600 -0.003 0.000 1.043 656 K CA 0.380 56.660 56.287 -0.013 0.000 0.997 656 K CB 0.490 32.966 32.500 -0.040 0.000 0.807 656 K HN 0.090 nan 8.250 nan 0.000 0.497 657 S N -1.025 114.684 115.700 0.014 0.000 2.745 657 S HA 0.196 4.666 4.470 0.000 0.000 0.292 657 S C 0.646 175.273 174.600 0.046 0.000 1.133 657 S CA -0.226 57.990 58.200 0.027 0.000 0.998 657 S CB 1.537 64.758 63.200 0.036 0.000 1.087 657 S HN 0.205 nan 8.310 nan 0.000 0.551 658 T N -3.083 111.492 114.554 0.036 0.000 3.058 658 T HA 0.187 4.537 4.350 0.000 0.000 0.278 658 T C 0.324 175.037 174.700 0.021 0.000 0.974 658 T CA -0.289 61.827 62.100 0.027 0.000 0.893 658 T CB -0.288 68.588 68.868 0.013 0.000 1.138 658 T HN 0.790 nan 8.240 nan 0.000 0.529 659 E N 2.624 122.844 120.200 0.032 0.000 2.398 659 E HA 0.146 4.496 4.350 0.000 0.000 0.263 659 E C -0.275 176.326 176.600 0.001 0.000 1.046 659 E CA -0.412 55.999 56.400 0.018 0.000 0.908 659 E CB 0.758 30.477 29.700 0.032 0.000 0.963 659 E HN 0.482 nan 8.360 nan 0.000 0.431 660 L N 2.893 124.098 121.223 -0.029 0.000 2.485 660 L HA -0.035 4.305 4.340 0.000 0.000 0.275 660 L C 1.424 178.257 176.870 -0.061 0.000 1.207 660 L CA -0.132 54.667 54.840 -0.067 0.000 0.855 660 L CB 0.136 42.131 42.059 -0.107 0.000 1.114 660 L HN 0.557 nan 8.230 nan 0.000 0.485 661 L N 3.642 124.811 121.223 -0.089 0.000 2.513 661 L HA 0.232 4.572 4.340 0.000 0.000 0.222 661 L C 0.580 177.397 176.870 -0.089 0.000 1.096 661 L CA 0.168 54.942 54.840 -0.110 0.000 0.857 661 L CB 0.122 42.072 42.059 -0.181 0.000 1.026 661 L HN 0.495 nan 8.230 nan 0.000 0.469 662 I N 0.606 121.124 120.570 -0.087 0.000 2.396 662 I HA 0.165 4.335 4.170 0.000 0.000 0.292 662 I C 0.370 176.472 176.117 -0.025 0.000 0.999 662 I CA -0.741 60.533 61.300 -0.043 0.000 1.310 662 I CB 0.838 38.817 38.000 -0.036 0.000 1.404 662 I HN 0.030 nan 8.210 nan 0.000 0.496 663 R N 5.048 125.556 120.500 0.014 0.000 2.583 663 R HA -0.050 4.291 4.340 0.000 0.000 0.274 663 R C 1.139 177.469 176.300 0.050 0.000 0.998 663 R CA 0.213 56.328 56.100 0.025 0.000 1.081 663 R CB 0.227 30.547 30.300 0.033 0.000 0.940 663 R HN 0.648 nan 8.270 nan 0.000 0.413 664 K N 2.205 122.625 120.400 0.034 0.000 1.991 664 K HA -0.203 4.117 4.320 0.000 0.000 0.212 664 K C 1.842 178.494 176.600 0.086 0.000 1.049 664 K CA 1.387 57.705 56.287 0.052 0.000 0.932 664 K CB -0.097 32.418 32.500 0.026 0.000 0.717 664 K HN 0.328 nan 8.250 nan 0.000 0.441 665 L N 1.500 122.755 121.223 0.053 0.000 1.989 665 L HA -0.080 4.260 4.340 0.000 0.000 0.211 665 L C -1.225 175.669 176.870 0.040 0.000 1.071 665 L CA 1.723 56.586 54.840 0.038 0.000 0.749 665 L CB -1.208 40.864 42.059 0.022 0.000 0.890 665 L HN 0.135 nan 8.230 nan 0.000 0.431 666 P HA -0.229 nan 4.420 nan 0.000 0.216 666 P C 1.708 179.037 177.300 0.048 0.000 1.153 666 P CA 1.604 64.727 63.100 0.039 0.000 0.858 666 P CB -0.264 31.466 31.700 0.050 0.000 0.789 667 F N 0.340 120.266 119.950 -0.039 0.000 2.134 667 F HA -0.183 4.345 4.527 0.000 0.000 0.299 667 F C 2.450 178.201 175.800 -0.083 0.000 1.097 667 F CA 1.543 59.513 58.000 -0.051 0.000 1.264 667 F CB -0.658 38.316 39.000 -0.043 0.000 1.001 667 F HN -0.122 nan 8.300 nan 0.000 0.479 668 Q N 0.154 119.967 119.800 0.022 0.000 2.124 668 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 668 Q C 2.377 178.246 176.000 -0.218 0.000 0.977 668 Q CA 1.643 57.375 55.803 -0.117 0.000 0.850 668 Q CB -0.097 28.617 28.738 -0.039 0.000 0.901 668 Q HN 0.415 nan 8.270 nan 0.000 0.429 669 R N -0.084 120.329 120.500 -0.144 0.000 2.081 669 R HA -0.154 4.186 4.340 0.000 0.000 0.235 669 R C 2.406 178.596 176.300 -0.183 0.000 1.131 669 R CA 1.165 57.186 56.100 -0.132 0.000 0.960 669 R CB -0.436 29.818 30.300 -0.076 0.000 0.856 669 R HN 0.255 nan 8.270 nan 0.000 0.436 670 L N 0.925 122.006 121.223 -0.237 0.000 2.042 670 L HA -0.157 4.183 4.340 0.000 0.000 0.210 670 L C 2.103 178.770 176.870 -0.338 0.000 1.076 670 L CA 1.597 56.275 54.840 -0.271 0.000 0.749 670 L CB -0.395 41.468 42.059 -0.327 0.000 0.893 670 L HN -0.099 nan 8.230 nan 0.000 0.432 671 V N -0.087 119.526 119.914 -0.502 0.000 2.295 671 V HA -0.299 3.821 4.120 0.000 0.000 0.246 671 V C 2.746 178.622 176.094 -0.364 0.000 1.049 671 V CA 2.163 64.167 62.300 -0.492 0.000 1.024 671 V CB -0.654 30.784 31.823 -0.641 0.000 0.648 671 V HN 0.462 nan 8.190 nan 0.000 0.447 672 R N -0.346 119.944 120.500 -0.351 0.000 2.096 672 R HA -0.200 4.140 4.340 0.000 0.000 0.235 672 R C 2.410 178.682 176.300 -0.047 0.000 1.127 672 R CA 1.760 57.754 56.100 -0.176 0.000 0.968 672 R CB -0.301 29.920 30.300 -0.132 0.000 0.861 672 R HN 0.669 nan 8.270 nan 0.000 0.440 673 E N 1.034 121.187 120.200 -0.078 0.000 2.051 673 E HA -0.189 4.161 4.350 0.000 0.000 0.192 673 E C 1.950 178.543 176.600 -0.012 0.000 0.991 673 E CA 1.133 57.511 56.400 -0.037 0.000 0.799 673 E CB -0.010 29.657 29.700 -0.056 0.000 0.748 673 E HN 0.278 nan 8.360 nan 0.000 0.449 674 I N 1.025 121.571 120.570 -0.041 0.000 2.179 674 I HA -0.261 3.909 4.170 0.000 0.000 0.242 674 I C 2.646 178.799 176.117 0.060 0.000 1.088 674 I CA 1.068 62.360 61.300 -0.012 0.000 1.357 674 I CB -0.389 37.571 38.000 -0.066 0.000 1.051 674 I HN 0.205 nan 8.210 nan 0.000 0.409 675 A N 0.073 122.947 122.820 0.090 0.000 1.902 675 A HA -0.293 4.027 4.320 0.000 0.000 0.217 675 A C 2.312 180.021 177.584 0.208 0.000 1.181 675 A CA 1.870 54.030 52.037 0.205 0.000 0.623 675 A CB -0.773 18.468 19.000 0.402 0.000 0.818 675 A HN 0.516 nan 8.150 nan 0.000 0.443 676 Q N -0.485 119.404 119.800 0.148 0.000 2.135 676 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 676 Q C 1.059 177.113 176.000 0.090 0.000 0.981 676 Q CA 1.855 57.722 55.803 0.107 0.000 0.856 676 Q CB -0.191 28.589 28.738 0.070 0.000 0.902 676 Q HN 0.585 nan 8.270 nan 0.000 0.425 677 D N -0.559 119.897 120.400 0.094 0.000 2.264 677 D HA -0.121 4.519 4.640 0.000 0.000 0.208 677 D C 1.259 177.632 176.300 0.121 0.000 0.966 677 D CA 0.656 54.706 54.000 0.082 0.000 0.864 677 D CB -0.060 40.783 40.800 0.072 0.000 0.933 677 D HN 0.275 nan 8.370 nan 0.000 0.499 678 F N 0.356 120.311 119.950 0.008 0.000 2.262 678 F HA 0.135 4.662 4.527 0.000 0.000 0.292 678 F C 0.647 176.448 175.800 0.001 0.000 1.081 678 F CA 0.663 58.665 58.000 0.004 0.000 1.355 678 F CB 0.574 39.579 39.000 0.008 0.000 1.069 678 F HN -0.363 nan 8.300 nan 0.000 0.506 679 K N 0.698 121.148 120.400 0.083 0.000 2.565 679 K HA 0.199 4.519 4.320 0.000 0.000 0.251 679 K C -0.748 175.869 176.600 0.029 0.000 0.956 679 K CA -0.276 56.003 56.287 -0.013 0.000 0.809 679 K CB 1.314 33.834 32.500 0.035 0.000 1.267 679 K HN 0.177 nan 8.250 nan 0.000 0.438 680 T N -0.540 114.012 114.554 -0.005 0.000 2.828 680 T HA 0.265 4.615 4.350 0.000 0.000 0.290 680 T C 0.249 174.955 174.700 0.009 0.000 1.019 680 T CA 0.017 62.123 62.100 0.010 0.000 1.031 680 T CB 0.522 69.388 68.868 -0.004 0.000 1.001 680 T HN 0.677 nan 8.240 nan 0.000 0.531 681 D N -0.245 120.166 120.400 0.019 0.000 2.981 681 D HA -0.138 4.503 4.640 0.000 0.000 0.223 681 D C -0.220 176.084 176.300 0.008 0.000 1.151 681 D CA 0.388 54.397 54.000 0.014 0.000 0.827 681 D CB -1.117 39.683 40.800 -0.000 0.000 1.101 681 D HN 0.551 nan 8.370 nan 0.000 0.426 682 L N 0.177 121.411 121.223 0.019 0.000 2.418 682 L HA 0.401 4.741 4.340 0.000 0.000 0.265 682 L C 1.225 178.092 176.870 -0.004 0.000 1.143 682 L CA -0.122 54.697 54.840 -0.036 0.000 0.809 682 L CB 0.924 42.936 42.059 -0.078 0.000 1.124 682 L HN -0.165 nan 8.230 nan 0.000 0.456 683 R N 1.131 121.577 120.500 -0.091 0.000 2.832 683 R HA 0.643 4.983 4.340 0.000 0.000 0.271 683 R C -1.591 174.630 176.300 -0.131 0.000 0.996 683 R CA -0.758 55.343 56.100 0.002 0.000 0.977 683 R CB 2.084 32.384 30.300 -0.001 0.000 1.168 683 R HN 0.271 nan 8.270 nan 0.000 0.482 684 F N 0.636 120.594 119.950 0.013 0.000 2.547 684 F HA 0.279 4.806 4.527 0.000 0.000 0.316 684 F C 0.191 176.002 175.800 0.017 0.000 1.121 684 F CA -0.739 57.270 58.000 0.015 0.000 0.911 684 F CB 2.122 41.132 39.000 0.016 0.000 1.179 684 F HN 0.201 nan 8.300 nan 0.000 0.443 685 Q N 1.192 121.094 119.800 0.170 0.000 2.364 685 Q HA 0.130 4.470 4.340 0.000 0.000 0.267 685 Q C 1.184 177.275 176.000 0.152 0.000 0.999 685 Q CA 0.285 56.160 55.803 0.119 0.000 0.886 685 Q CB 1.150 29.933 28.738 0.075 0.000 1.243 685 Q HN 0.880 nan 8.270 nan 0.000 0.415 686 S N 0.508 116.271 115.700 0.106 0.000 2.400 686 S HA -0.212 4.258 4.470 0.000 0.000 0.232 686 S C 1.872 176.524 174.600 0.087 0.000 1.025 686 S CA 1.490 59.745 58.200 0.091 0.000 0.993 686 S CB -0.331 62.906 63.200 0.061 0.000 0.808 686 S HN 0.716 nan 8.310 nan 0.000 0.478 687 S N 2.057 117.804 115.700 0.078 0.000 2.474 687 S HA 0.236 4.706 4.470 0.000 0.000 0.235 687 S C 1.940 176.594 174.600 0.090 0.000 0.997 687 S CA 0.543 58.784 58.200 0.067 0.000 0.949 687 S CB -0.657 62.573 63.200 0.050 0.000 0.766 687 S HN 0.767 nan 8.310 nan 0.000 0.517 688 A N 1.572 124.472 122.820 0.132 0.000 1.929 688 A HA 0.148 4.468 4.320 0.000 0.000 0.216 688 A C 2.343 180.039 177.584 0.186 0.000 1.176 688 A CA 1.376 53.519 52.037 0.176 0.000 0.628 688 A CB -0.952 18.206 19.000 0.263 0.000 0.816 688 A HN 0.447 nan 8.150 nan 0.000 0.444 689 V N -0.048 119.964 119.914 0.163 0.000 2.358 689 V HA -0.264 3.856 4.120 0.000 0.000 0.246 689 V C 2.632 178.811 176.094 0.142 0.000 1.047 689 V CA 1.913 64.277 62.300 0.107 0.000 1.035 689 V CB -0.708 31.133 31.823 0.030 0.000 0.658 689 V HN 0.471 nan 8.190 nan 0.000 0.452 690 M N 0.061 119.713 119.600 0.086 0.000 2.175 690 M HA -0.056 4.424 4.480 0.000 0.000 0.264 690 M C 2.388 178.703 176.300 0.025 0.000 1.063 690 M CA 1.984 57.305 55.300 0.035 0.000 1.119 690 M CB -1.589 31.024 32.600 0.023 0.000 1.377 690 M HN 0.401 nan 8.290 nan 0.000 0.415 691 A N 0.184 123.037 122.820 0.055 0.000 1.902 691 A HA -0.116 4.205 4.320 0.000 0.000 0.217 691 A C 2.337 179.956 177.584 0.059 0.000 1.181 691 A CA 1.270 53.335 52.037 0.047 0.000 0.623 691 A CB -0.885 18.150 19.000 0.058 0.000 0.818 691 A HN 0.459 nan 8.150 nan 0.000 0.443 692 L N -1.131 120.163 121.223 0.118 0.000 2.093 692 L HA -0.213 4.127 4.340 0.000 0.000 0.208 692 L C 2.878 179.847 176.870 0.165 0.000 1.085 692 L CA 1.672 56.623 54.840 0.184 0.000 0.755 692 L CB -0.382 41.835 42.059 0.262 0.000 0.904 692 L HN 0.534 nan 8.230 nan 0.000 0.435 693 Q N -0.422 119.366 119.800 -0.020 0.000 2.123 693 Q HA -0.178 4.162 4.340 0.000 0.000 0.199 693 Q C 2.103 177.919 176.000 -0.307 0.000 0.966 693 Q CA 0.991 56.425 55.803 -0.616 0.000 0.845 693 Q CB 0.245 28.473 28.738 -0.849 0.000 0.907 693 Q HN 0.414 nan 8.270 nan 0.000 0.439 694 E N 0.124 120.239 120.200 -0.141 0.000 2.051 694 E HA -0.174 4.176 4.350 0.000 0.000 0.192 694 E C 1.835 178.413 176.600 -0.036 0.000 0.991 694 E CA 1.131 57.483 56.400 -0.080 0.000 0.799 694 E CB -0.151 29.526 29.700 -0.038 0.000 0.748 694 E HN 0.402 nan 8.360 nan 0.000 0.449 695 A N 1.061 123.878 122.820 -0.005 0.000 1.898 695 A HA -0.129 4.191 4.320 0.000 0.000 0.216 695 A C 2.501 180.123 177.584 0.062 0.000 1.181 695 A CA 1.702 53.758 52.037 0.031 0.000 0.620 695 A CB -0.454 18.565 19.000 0.032 0.000 0.819 695 A HN 0.162 nan 8.150 nan 0.000 0.442 696 S N -0.162 115.571 115.700 0.054 0.000 2.368 696 S HA -0.166 4.304 4.470 0.000 0.000 0.225 696 S C 1.840 176.504 174.600 0.107 0.000 1.030 696 S CA 1.537 59.804 58.200 0.111 0.000 0.999 696 S CB -0.303 63.013 63.200 0.193 0.000 0.844 696 S HN 0.692 nan 8.310 nan 0.000 0.459 697 E N 1.043 121.238 120.200 -0.008 0.000 2.107 697 E HA -0.015 4.335 4.350 0.000 0.000 0.191 697 E C 2.341 178.957 176.600 0.026 0.000 0.982 697 E CA 0.816 57.212 56.400 -0.008 0.000 0.809 697 E CB -0.202 29.448 29.700 -0.082 0.000 0.756 697 E HN 0.502 nan 8.360 nan 0.000 0.459 698 A N 0.907 123.747 122.820 0.034 0.000 1.930 698 A HA -0.204 4.116 4.320 0.000 0.000 0.217 698 A C 2.017 179.628 177.584 0.046 0.000 1.175 698 A CA 1.218 53.275 52.037 0.034 0.000 0.627 698 A CB -0.708 18.313 19.000 0.035 0.000 0.815 698 A HN 0.404 nan 8.150 nan 0.000 0.443 699 Y N 0.592 120.876 120.300 -0.026 0.000 2.145 699 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 699 Y C 1.931 177.792 175.900 -0.066 0.000 1.145 699 Y CA 1.950 60.027 58.100 -0.038 0.000 1.148 699 Y CB -0.318 38.122 38.460 -0.033 0.000 0.981 699 Y HN 0.204 nan 8.280 nan 0.000 0.507 700 L N -1.062 120.092 121.223 -0.115 0.000 2.027 700 L HA -0.207 4.133 4.340 0.000 0.000 0.206 700 L C 2.406 179.171 176.870 -0.175 0.000 1.074 700 L CA 1.185 55.873 54.840 -0.253 0.000 0.745 700 L CB -0.809 41.235 42.059 -0.026 0.000 0.898 700 L HN 0.146 nan 8.230 nan 0.000 0.433 701 V N 0.298 120.212 119.914 0.001 0.000 2.332 701 V HA -0.318 3.802 4.120 0.000 0.000 0.248 701 V C 2.721 178.822 176.094 0.011 0.000 1.055 701 V CA 1.963 64.314 62.300 0.086 0.000 1.038 701 V CB -0.874 30.978 31.823 0.049 0.000 0.651 701 V HN 0.502 nan 8.190 nan 0.000 0.450 702 A N -0.605 122.163 122.820 -0.086 0.000 2.015 702 A HA -0.118 4.202 4.320 0.000 0.000 0.219 702 A C 2.100 179.576 177.584 -0.180 0.000 1.163 702 A CA 1.686 53.659 52.037 -0.106 0.000 0.646 702 A CB -0.420 18.517 19.000 -0.104 0.000 0.806 702 A HN 0.463 nan 8.150 nan 0.000 0.448 703 L N -1.509 119.501 121.223 -0.355 0.000 2.072 703 L HA 0.077 4.417 4.340 0.000 0.000 0.205 703 L C 2.067 178.774 176.870 -0.272 0.000 1.079 703 L CA 1.687 56.271 54.840 -0.428 0.000 0.752 703 L CB -0.725 40.900 42.059 -0.723 0.000 0.906 703 L HN 0.396 nan 8.230 nan 0.000 0.436 704 F N 0.071 119.941 119.950 -0.133 0.000 2.269 704 F HA -0.170 4.357 4.527 0.000 0.000 0.301 704 F C 2.318 178.081 175.800 -0.063 0.000 1.082 704 F CA 1.055 59.006 58.000 -0.081 0.000 1.360 704 F CB -0.068 38.891 39.000 -0.068 0.000 1.041 704 F HN 0.213 nan 8.300 nan 0.000 0.512 705 E N 0.239 120.498 120.200 0.099 0.000 2.028 705 E HA -0.201 4.149 4.350 0.000 0.000 0.191 705 E C 1.691 178.305 176.600 0.023 0.000 0.988 705 E CA 1.414 57.844 56.400 0.050 0.000 0.799 705 E CB -0.153 29.557 29.700 0.016 0.000 0.755 705 E HN 0.308 nan 8.360 nan 0.000 0.447 706 D N 0.095 120.486 120.400 -0.015 0.000 2.117 706 D HA -0.118 4.522 4.640 0.000 0.000 0.197 706 D C 1.978 178.274 176.300 -0.008 0.000 0.987 706 D CA 1.294 55.278 54.000 -0.028 0.000 0.829 706 D CB -0.517 40.245 40.800 -0.063 0.000 0.961 706 D HN 0.086 nan 8.370 nan 0.000 0.460 707 T N 0.630 115.188 114.554 0.007 0.000 2.746 707 T HA -0.168 4.183 4.350 0.000 0.000 0.267 707 T C 1.733 176.471 174.700 0.064 0.000 1.039 707 T CA 1.292 63.417 62.100 0.040 0.000 1.142 707 T CB -0.298 68.626 68.868 0.092 0.000 0.866 707 T HN 0.067 nan 8.240 nan 0.000 0.444 708 N N 0.973 119.719 118.700 0.077 0.000 2.120 708 N HA 0.007 4.747 4.740 0.000 0.000 0.188 708 N C 1.704 177.242 175.510 0.047 0.000 1.024 708 N CA 1.015 54.101 53.050 0.060 0.000 0.852 708 N CB -0.471 38.047 38.487 0.052 0.000 1.003 708 N HN 0.342 nan 8.380 nan 0.000 0.424 709 L N -0.622 120.623 121.223 0.036 0.000 2.131 709 L HA -0.176 4.164 4.340 0.000 0.000 0.210 709 L C 2.320 179.221 176.870 0.052 0.000 1.092 709 L CA 0.688 55.549 54.840 0.035 0.000 0.759 709 L CB -0.398 41.667 42.059 0.010 0.000 0.903 709 L HN 0.311 nan 8.230 nan 0.000 0.435 710 C N -0.474 118.848 119.300 0.036 0.000 2.440 710 C HA -0.074 4.386 4.460 0.000 0.000 0.278 710 C C 3.117 178.164 174.990 0.095 0.000 1.295 710 C CA 0.673 59.721 59.018 0.050 0.000 1.738 710 C CB -0.892 26.859 27.740 0.020 0.000 1.987 710 C HN 0.610 nan 8.230 nan 0.000 0.492 711 A N 0.519 123.382 122.820 0.071 0.000 1.873 711 A HA -0.077 4.244 4.320 0.000 0.000 0.215 711 A C 1.979 179.602 177.584 0.064 0.000 1.186 711 A CA 1.420 53.495 52.037 0.063 0.000 0.616 711 A CB -0.590 18.439 19.000 0.048 0.000 0.823 711 A HN 0.571 nan 8.150 nan 0.000 0.442 712 I N -1.132 119.478 120.570 0.067 0.000 2.361 712 I HA -0.270 3.900 4.170 0.000 0.000 0.251 712 I C 2.426 178.585 176.117 0.071 0.000 1.133 712 I CA 1.720 63.054 61.300 0.056 0.000 1.413 712 I CB -0.399 37.632 38.000 0.052 0.000 1.073 712 I HN 0.533 nan 8.210 nan 0.000 0.424 713 H N 1.104 120.178 119.070 0.006 0.000 2.421 713 H HA -0.018 4.538 4.556 0.000 0.000 0.298 713 H C 1.921 177.252 175.328 0.005 0.000 1.087 713 H CA 1.424 57.475 56.048 0.005 0.000 1.330 713 H CB 0.152 29.917 29.762 0.005 0.000 1.388 713 H HN 0.290 nan 8.280 nan 0.000 0.526 714 A N -0.272 122.567 122.820 0.032 0.000 2.370 714 A HA 0.215 4.535 4.320 0.000 0.000 0.238 714 A C 0.602 178.167 177.584 -0.032 0.000 1.289 714 A CA 0.275 52.301 52.037 -0.017 0.000 0.885 714 A CB -0.129 18.893 19.000 0.038 0.000 0.961 714 A HN 0.407 nan 8.150 nan 0.000 0.499 715 K N -1.209 119.168 120.400 -0.038 0.000 3.230 715 K HA -0.146 4.174 4.320 0.000 0.000 0.285 715 K C -0.045 176.551 176.600 -0.008 0.000 1.196 715 K CA 1.108 57.378 56.287 -0.028 0.000 0.838 715 K CB -1.745 30.732 32.500 -0.037 0.000 1.262 715 K HN 0.763 nan 8.250 nan 0.000 0.492 716 R N -1.067 119.436 120.500 0.005 0.000 2.902 716 R HA 0.620 4.960 4.340 0.000 0.000 0.258 716 R C 0.934 177.242 176.300 0.013 0.000 1.071 716 R CA -0.239 55.867 56.100 0.010 0.000 1.024 716 R CB 1.450 31.759 30.300 0.015 0.000 1.184 716 R HN -0.003 nan 8.270 nan 0.000 0.492 717 V N -3.401 116.519 119.914 0.010 0.000 3.432 717 V HA 0.255 4.375 4.120 0.000 0.000 0.298 717 V C 0.014 176.112 176.094 0.007 0.000 1.464 717 V CA -0.107 62.198 62.300 0.009 0.000 1.046 717 V CB 1.107 32.932 31.823 0.004 0.000 0.887 717 V HN 0.563 nan 8.190 nan 0.000 0.441 718 T N 4.803 119.363 114.554 0.010 0.000 2.756 718 T HA 0.675 5.025 4.350 0.000 0.000 0.290 718 T C 0.030 174.743 174.700 0.021 0.000 0.985 718 T CA -0.128 61.977 62.100 0.009 0.000 0.955 718 T CB 1.469 70.342 68.868 0.008 0.000 0.930 718 T HN 0.533 nan 8.240 nan 0.000 0.451 719 I N 1.438 122.023 120.570 0.025 0.000 2.575 719 I HA 0.603 4.773 4.170 0.000 0.000 0.285 719 I C -0.241 175.907 176.117 0.052 0.000 1.085 719 I CA -0.470 60.860 61.300 0.050 0.000 1.403 719 I CB 0.470 38.520 38.000 0.083 0.000 1.409 719 I HN 0.479 nan 8.210 nan 0.000 0.557 720 M N 4.907 124.541 119.600 0.055 0.000 2.691 720 M HA 0.423 4.903 4.480 0.000 0.000 0.293 720 M C -1.983 174.348 176.300 0.052 0.000 1.259 720 M CA -1.446 53.883 55.300 0.048 0.000 0.827 720 M CB 2.062 34.683 32.600 0.035 0.000 1.753 720 M HN 0.252 nan 8.290 nan 0.000 0.465 721 P HA -0.225 nan 4.420 nan 0.000 0.216 721 P C 0.659 177.975 177.300 0.028 0.000 1.154 721 P CA 1.621 64.744 63.100 0.037 0.000 0.865 721 P CB -0.091 31.627 31.700 0.031 0.000 0.789 722 K N -1.011 119.405 120.400 0.027 0.000 2.209 722 K HA -0.139 4.181 4.320 0.000 0.000 0.204 722 K C 1.313 177.927 176.600 0.023 0.000 1.048 722 K CA 1.565 57.866 56.287 0.023 0.000 0.940 722 K CB -0.719 31.795 32.500 0.024 0.000 0.729 722 K HN 0.101 nan 8.250 nan 0.000 0.451 723 D N 1.570 121.988 120.400 0.030 0.000 2.123 723 D HA -0.059 4.582 4.640 0.000 0.000 0.200 723 D C 2.105 178.412 176.300 0.013 0.000 0.976 723 D CA 1.028 55.046 54.000 0.030 0.000 0.831 723 D CB -0.098 40.729 40.800 0.046 0.000 0.974 723 D HN 0.271 nan 8.370 nan 0.000 0.469 724 I N 1.062 121.639 120.570 0.012 0.000 2.179 724 I HA -0.293 3.877 4.170 0.000 0.000 0.242 724 I C 2.458 178.561 176.117 -0.024 0.000 1.088 724 I CA 1.183 62.469 61.300 -0.022 0.000 1.357 724 I CB -0.270 37.714 38.000 -0.026 0.000 1.051 724 I HN -0.031 nan 8.210 nan 0.000 0.409 725 Q N 0.195 119.991 119.800 -0.006 0.000 2.124 725 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 725 Q C 2.250 178.246 176.000 -0.006 0.000 0.977 725 Q CA 1.420 57.221 55.803 -0.003 0.000 0.850 725 Q CB -0.233 28.508 28.738 0.005 0.000 0.901 725 Q HN 0.394 nan 8.270 nan 0.000 0.429 726 L N 0.523 121.743 121.223 -0.005 0.000 2.056 726 L HA -0.077 4.263 4.340 0.000 0.000 0.207 726 L C 2.156 179.013 176.870 -0.022 0.000 1.078 726 L CA 1.952 56.786 54.840 -0.009 0.000 0.749 726 L CB -0.721 41.335 42.059 -0.005 0.000 0.901 726 L HN 0.118 nan 8.230 nan 0.000 0.433 727 A N -0.292 122.511 122.820 -0.028 0.000 1.902 727 A HA -0.201 4.120 4.320 0.000 0.000 0.217 727 A C 2.412 179.973 177.584 -0.038 0.000 1.181 727 A CA 1.740 53.752 52.037 -0.042 0.000 0.623 727 A CB -0.562 18.404 19.000 -0.056 0.000 0.818 727 A HN 0.499 nan 8.150 nan 0.000 0.443 728 R N -1.127 119.354 120.500 -0.031 0.000 2.115 728 R HA -0.067 4.273 4.340 0.000 0.000 0.230 728 R C 2.442 178.739 176.300 -0.004 0.000 1.111 728 R CA 1.283 57.376 56.100 -0.012 0.000 0.976 728 R CB -0.280 30.021 30.300 0.001 0.000 0.870 728 R HN 0.577 nan 8.270 nan 0.000 0.445 729 R N 1.015 121.510 120.500 -0.008 0.000 2.075 729 R HA -0.025 4.315 4.340 0.000 0.000 0.232 729 R C 2.147 178.441 176.300 -0.009 0.000 1.126 729 R CA 1.140 57.237 56.100 -0.006 0.000 0.963 729 R CB -0.090 30.207 30.300 -0.005 0.000 0.858 729 R HN 0.138 nan 8.270 nan 0.000 0.435 730 I N 0.202 120.762 120.570 -0.017 0.000 2.546 730 I HA -0.181 3.989 4.170 0.000 0.000 0.255 730 I C 2.051 178.159 176.117 -0.016 0.000 1.163 730 I CA 0.945 62.232 61.300 -0.021 0.000 1.457 730 I CB -0.140 37.840 38.000 -0.034 0.000 1.092 730 I HN 0.165 nan 8.210 nan 0.000 0.434 731 R N 0.741 121.234 120.500 -0.012 0.000 2.235 731 R HA -0.004 4.336 4.340 0.000 0.000 0.213 731 R C 1.523 177.826 176.300 0.005 0.000 1.059 731 R CA 0.794 56.892 56.100 -0.004 0.000 0.997 731 R CB -0.088 30.213 30.300 0.002 0.000 0.884 731 R HN 0.507 nan 8.270 nan 0.000 0.462 732 G N 0.789 109.591 108.800 0.003 0.000 2.157 732 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 732 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 732 G C 0.451 175.356 174.900 0.009 0.000 0.979 732 G CA 0.361 45.463 45.100 0.004 0.000 0.650 732 G HN 0.441 nan 8.290 nan 0.000 0.529 733 E N -0.842 119.368 120.200 0.017 0.000 2.481 733 E HA 0.245 4.595 4.350 0.000 0.000 0.195 733 E C 1.004 177.611 176.600 0.013 0.000 1.047 733 E CA 0.364 56.778 56.400 0.023 0.000 0.867 733 E CB 0.260 29.991 29.700 0.051 0.000 0.858 733 E HN 0.338 nan 8.360 nan 0.000 0.513 734 R N -0.617 119.888 120.500 0.008 0.000 2.647 734 R HA 0.537 4.877 4.340 0.000 0.000 0.260 734 R C -1.927 174.374 176.300 0.002 0.000 1.154 734 R CA 0.030 56.133 56.100 0.005 0.000 1.029 734 R CB 1.527 31.830 30.300 0.006 0.000 1.262 734 R HN 0.047 nan 8.270 nan 0.000 0.437 735 A N 0.000 122.821 122.820 0.001 0.000 2.254 735 A HA 0.000 4.320 4.320 0.000 0.000 0.244 735 A CA 0.000 52.037 52.037 0.000 0.000 0.836 735 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486