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 1m18_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 0.000 176.609 176.600 0.015 0.000 0.988 637 K CA 0.000 56.291 56.287 0.006 0.000 0.838 637 K CB 0.000 32.502 32.500 0.003 0.000 1.064 638 P HA 0.072 nan 4.420 nan 0.000 0.266 638 P C -0.914 176.381 177.300 -0.009 0.000 1.419 638 P CA 0.060 63.162 63.100 0.004 0.000 1.112 638 P CB -0.092 31.602 31.700 -0.010 0.000 1.438 639 H N 4.351 123.371 119.070 -0.083 0.000 2.897 639 H HA 0.195 4.751 4.556 0.000 0.000 0.347 639 H C -0.164 175.065 175.328 -0.166 0.000 1.068 639 H CA 0.520 56.481 56.048 -0.144 0.000 1.426 639 H CB 0.676 30.330 29.762 -0.181 0.000 1.410 639 H HN 0.321 nan 8.280 nan 0.000 0.597 640 R N 4.472 124.490 120.500 -0.803 0.000 2.510 640 R HA 0.105 4.446 4.340 0.000 0.000 0.287 640 R C -1.207 174.761 176.300 -0.553 0.000 1.084 640 R CA -0.764 55.054 56.100 -0.470 0.000 0.934 640 R CB 1.319 31.483 30.300 -0.226 0.000 1.201 640 R HN 0.508 nan 8.270 nan 0.000 0.431 641 Y N 1.904 122.119 120.300 -0.143 0.000 2.336 641 Y HA 0.209 4.760 4.550 0.000 0.000 0.331 641 Y C 1.236 177.099 175.900 -0.060 0.000 1.211 641 Y CA 0.103 58.163 58.100 -0.067 0.000 1.346 641 Y CB 0.621 39.098 38.460 0.027 0.000 1.271 641 Y HN 0.216 nan 8.280 nan 0.000 0.538 642 R N 3.953 124.520 120.500 0.112 0.000 2.641 642 R HA 0.170 4.511 4.340 0.000 0.000 0.269 642 R C -2.294 174.043 176.300 0.061 0.000 1.074 642 R CA -1.672 54.459 56.100 0.052 0.000 1.133 642 R CB -0.235 30.086 30.300 0.035 0.000 1.029 642 R HN 0.418 nan 8.270 nan 0.000 0.488 643 P HA -0.069 nan 4.420 nan 0.000 0.264 643 P C 0.473 177.786 177.300 0.021 0.000 1.193 643 P CA 0.727 63.844 63.100 0.027 0.000 0.763 643 P CB 0.894 32.603 31.700 0.015 0.000 0.810 644 G N 2.713 111.521 108.800 0.015 0.000 2.313 644 G HA2 -0.282 3.678 3.960 0.000 0.000 0.215 644 G HA3 -0.282 3.678 3.960 0.000 0.000 0.215 644 G C 1.222 176.119 174.900 -0.006 0.000 1.023 644 G CA 0.406 45.508 45.100 0.003 0.000 0.626 644 G HN 0.443 nan 8.290 nan 0.000 0.503 645 T N 1.298 115.855 114.554 0.005 0.000 2.708 645 T HA -0.061 4.289 4.350 0.000 0.000 0.266 645 T C 2.466 177.106 174.700 -0.100 0.000 1.037 645 T CA 2.190 64.275 62.100 -0.026 0.000 1.146 645 T CB -0.288 68.602 68.868 0.037 0.000 0.865 645 T HN 0.395 nan 8.240 nan 0.000 0.435 646 V N 1.525 121.384 119.914 -0.092 0.000 2.548 646 V HA -0.051 4.070 4.120 0.000 0.000 0.249 646 V C 2.827 178.877 176.094 -0.074 0.000 1.055 646 V CA 1.289 63.514 62.300 -0.125 0.000 1.065 646 V CB -1.200 30.579 31.823 -0.072 0.000 0.681 646 V HN 0.502 nan 8.190 nan 0.000 0.462 647 A N 0.234 123.030 122.820 -0.041 0.000 1.877 647 A HA -0.147 4.173 4.320 0.000 0.000 0.216 647 A C 2.229 179.792 177.584 -0.034 0.000 1.186 647 A CA 1.739 53.761 52.037 -0.026 0.000 0.620 647 A CB -0.544 18.445 19.000 -0.019 0.000 0.822 647 A HN 0.478 nan 8.150 nan 0.000 0.443 648 L N -1.126 120.072 121.223 -0.042 0.000 2.012 648 L HA -0.213 4.127 4.340 0.000 0.000 0.210 648 L C 2.796 179.628 176.870 -0.063 0.000 1.073 648 L CA 1.908 56.722 54.840 -0.043 0.000 0.748 648 L CB -0.440 41.596 42.059 -0.040 0.000 0.891 648 L HN 0.467 nan 8.230 nan 0.000 0.431 649 R N 0.280 120.724 120.500 -0.094 0.000 2.105 649 R HA -0.199 4.142 4.340 0.000 0.000 0.239 649 R C 2.102 178.324 176.300 -0.130 0.000 1.135 649 R CA 1.547 57.573 56.100 -0.124 0.000 0.967 649 R CB -0.053 30.143 30.300 -0.174 0.000 0.861 649 R HN 0.402 nan 8.270 nan 0.000 0.442 650 E N -0.020 120.122 120.200 -0.097 0.000 2.106 650 E HA -0.154 4.196 4.350 0.000 0.000 0.192 650 E C 1.979 178.557 176.600 -0.036 0.000 0.984 650 E CA 1.342 57.691 56.400 -0.086 0.000 0.806 650 E CB -0.033 29.692 29.700 0.041 0.000 0.750 650 E HN 0.408 nan 8.360 nan 0.000 0.458 651 I N 0.833 121.402 120.570 -0.001 0.000 2.179 651 I HA -0.290 3.881 4.170 0.000 0.000 0.242 651 I C 2.450 178.560 176.117 -0.012 0.000 1.088 651 I CA 1.173 62.487 61.300 0.022 0.000 1.357 651 I CB -0.230 37.771 38.000 0.002 0.000 1.051 651 I HN 0.025 nan 8.210 nan 0.000 0.409 652 R N 0.238 120.706 120.500 -0.053 0.000 2.081 652 R HA -0.178 4.162 4.340 0.000 0.000 0.235 652 R C 2.457 178.696 176.300 -0.101 0.000 1.131 652 R CA 1.299 57.360 56.100 -0.064 0.000 0.960 652 R CB -0.424 29.835 30.300 -0.068 0.000 0.856 652 R HN 0.369 nan 8.270 nan 0.000 0.436 653 R N 0.239 120.625 120.500 -0.190 0.000 2.066 653 R HA -0.153 4.187 4.340 0.000 0.000 0.232 653 R C 1.641 177.765 176.300 -0.294 0.000 1.131 653 R CA 1.558 57.478 56.100 -0.300 0.000 0.955 653 R CB -0.213 29.786 30.300 -0.501 0.000 0.851 653 R HN 0.200 nan 8.270 nan 0.000 0.432 654 Y N 0.971 121.251 120.300 -0.033 0.000 2.373 654 Y HA -0.015 4.535 4.550 0.000 0.000 0.293 654 Y C 2.229 178.114 175.900 -0.024 0.000 1.129 654 Y CA 0.877 58.959 58.100 -0.030 0.000 1.226 654 Y CB -0.166 38.272 38.460 -0.036 0.000 1.000 654 Y HN 0.192 nan 8.280 nan 0.000 0.549 655 Q N -0.074 119.776 119.800 0.083 0.000 2.378 655 Q HA -0.133 4.208 4.340 0.000 0.000 0.205 655 Q C 2.010 178.025 176.000 0.025 0.000 0.954 655 Q CA 0.750 56.582 55.803 0.049 0.000 0.901 655 Q CB 0.062 28.816 28.738 0.027 0.000 0.981 655 Q HN 0.413 nan 8.270 nan 0.000 0.483 656 K N 0.639 121.042 120.400 0.005 0.000 2.314 656 K HA -0.003 4.317 4.320 0.000 0.000 0.198 656 K C 0.592 177.195 176.600 0.005 0.000 1.045 656 K CA 0.468 56.751 56.287 -0.008 0.000 0.988 656 K CB 0.456 32.935 32.500 -0.035 0.000 0.783 656 K HN 0.100 nan 8.250 nan 0.000 0.484 657 S N -1.058 114.658 115.700 0.027 0.000 2.747 657 S HA 0.214 4.685 4.470 0.000 0.000 0.300 657 S C 0.634 175.264 174.600 0.050 0.000 1.121 657 S CA -0.257 57.966 58.200 0.038 0.000 0.995 657 S CB 1.516 64.747 63.200 0.051 0.000 1.113 657 S HN 0.184 nan 8.310 nan 0.000 0.547 658 T N -3.016 111.561 114.554 0.038 0.000 3.058 658 T HA 0.269 4.619 4.350 0.000 0.000 0.278 658 T C -0.133 174.578 174.700 0.018 0.000 0.974 658 T CA -0.291 61.825 62.100 0.026 0.000 0.893 658 T CB -0.595 68.282 68.868 0.015 0.000 1.138 658 T HN 0.753 nan 8.240 nan 0.000 0.529 659 E N 2.143 122.360 120.200 0.027 0.000 2.404 659 E HA 0.439 4.789 4.350 0.000 0.000 0.261 659 E C -0.224 176.372 176.600 -0.008 0.000 1.074 659 E CA -0.630 55.777 56.400 0.012 0.000 0.917 659 E CB 0.338 30.053 29.700 0.026 0.000 0.965 659 E HN 0.335 nan 8.360 nan 0.000 0.433 660 L N 2.347 123.548 121.223 -0.036 0.000 2.485 660 L HA -0.030 4.310 4.340 0.000 0.000 0.275 660 L C 0.843 177.669 176.870 -0.074 0.000 1.207 660 L CA 0.046 54.842 54.840 -0.073 0.000 0.855 660 L CB 0.168 42.162 42.059 -0.109 0.000 1.114 660 L HN 0.640 nan 8.230 nan 0.000 0.485 661 L N 3.692 124.854 121.223 -0.102 0.000 2.590 661 L HA 0.276 4.616 4.340 0.000 0.000 0.227 661 L C 0.428 177.239 176.870 -0.098 0.000 1.099 661 L CA 0.106 54.868 54.840 -0.129 0.000 0.872 661 L CB 0.175 42.108 42.059 -0.210 0.000 1.088 661 L HN 0.488 nan 8.230 nan 0.000 0.479 662 I N 0.315 120.836 120.570 -0.082 0.000 2.437 662 I HA 0.227 4.397 4.170 0.000 0.000 0.298 662 I C 0.340 176.447 176.117 -0.017 0.000 0.984 662 I CA -0.791 60.490 61.300 -0.032 0.000 1.214 662 I CB 1.089 39.088 38.000 -0.002 0.000 1.365 662 I HN 0.015 nan 8.210 nan 0.000 0.469 663 R N 4.958 125.469 120.500 0.018 0.000 2.640 663 R HA 0.045 4.385 4.340 0.000 0.000 0.270 663 R C 0.902 177.233 176.300 0.052 0.000 1.024 663 R CA 0.078 56.193 56.100 0.025 0.000 1.085 663 R CB 0.477 30.795 30.300 0.029 0.000 0.963 663 R HN 0.636 nan 8.270 nan 0.000 0.426 664 K N 1.424 121.846 120.400 0.036 0.000 1.973 664 K HA -0.193 4.127 4.320 0.000 0.000 0.212 664 K C 1.977 178.632 176.600 0.092 0.000 1.047 664 K CA 1.170 57.491 56.287 0.058 0.000 0.937 664 K CB -0.249 32.267 32.500 0.027 0.000 0.721 664 K HN 0.232 nan 8.250 nan 0.000 0.440 665 L N 1.855 123.111 121.223 0.055 0.000 1.990 665 L HA -0.145 4.195 4.340 0.000 0.000 0.213 665 L C -1.178 175.718 176.870 0.042 0.000 1.072 665 L CA 2.008 56.871 54.840 0.040 0.000 0.755 665 L CB -1.215 40.858 42.059 0.023 0.000 0.889 665 L HN 0.047 nan 8.230 nan 0.000 0.432 666 P HA -0.216 nan 4.420 nan 0.000 0.216 666 P C 1.667 178.996 177.300 0.049 0.000 1.150 666 P CA 1.562 64.685 63.100 0.039 0.000 0.843 666 P CB -0.243 31.487 31.700 0.050 0.000 0.787 667 F N 0.150 120.079 119.950 -0.035 0.000 2.206 667 F HA -0.126 4.402 4.527 0.000 0.000 0.298 667 F C 2.410 178.166 175.800 -0.073 0.000 1.090 667 F CA 1.320 59.294 58.000 -0.043 0.000 1.323 667 F CB -0.485 38.494 39.000 -0.034 0.000 1.028 667 F HN -0.149 nan 8.300 nan 0.000 0.492 668 Q N 0.185 120.006 119.800 0.036 0.000 2.124 668 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 668 Q C 2.381 178.263 176.000 -0.196 0.000 0.977 668 Q CA 1.622 57.371 55.803 -0.090 0.000 0.850 668 Q CB -0.086 28.639 28.738 -0.021 0.000 0.901 668 Q HN 0.397 nan 8.270 nan 0.000 0.429 669 R N -0.165 120.254 120.500 -0.135 0.000 2.075 669 R HA -0.153 4.188 4.340 0.000 0.000 0.232 669 R C 2.390 178.583 176.300 -0.177 0.000 1.126 669 R CA 1.180 57.205 56.100 -0.125 0.000 0.963 669 R CB -0.393 29.861 30.300 -0.077 0.000 0.858 669 R HN 0.254 nan 8.270 nan 0.000 0.435 670 L N 0.818 121.900 121.223 -0.234 0.000 1.989 670 L HA -0.178 4.162 4.340 0.000 0.000 0.211 670 L C 2.093 178.769 176.870 -0.323 0.000 1.071 670 L CA 1.679 56.354 54.840 -0.275 0.000 0.749 670 L CB -0.516 41.334 42.059 -0.348 0.000 0.890 670 L HN -0.085 nan 8.230 nan 0.000 0.431 671 V N -0.037 119.596 119.914 -0.470 0.000 2.287 671 V HA -0.314 3.806 4.120 0.000 0.000 0.248 671 V C 2.759 178.662 176.094 -0.317 0.000 1.053 671 V CA 2.235 64.276 62.300 -0.432 0.000 1.027 671 V CB -0.666 30.819 31.823 -0.563 0.000 0.646 671 V HN 0.471 nan 8.190 nan 0.000 0.447 672 R N -0.367 119.945 120.500 -0.314 0.000 2.081 672 R HA -0.193 4.147 4.340 0.000 0.000 0.235 672 R C 2.409 178.679 176.300 -0.049 0.000 1.131 672 R CA 1.729 57.733 56.100 -0.159 0.000 0.960 672 R CB -0.302 29.925 30.300 -0.123 0.000 0.856 672 R HN 0.678 nan 8.270 nan 0.000 0.436 673 E N 1.091 121.238 120.200 -0.089 0.000 2.031 673 E HA -0.188 4.162 4.350 0.000 0.000 0.193 673 E C 1.938 178.493 176.600 -0.074 0.000 0.994 673 E CA 1.160 57.516 56.400 -0.072 0.000 0.800 673 E CB -0.017 29.629 29.700 -0.090 0.000 0.752 673 E HN 0.276 nan 8.360 nan 0.000 0.447 674 I N 1.031 121.548 120.570 -0.088 0.000 2.226 674 I HA -0.242 3.928 4.170 0.000 0.000 0.245 674 I C 2.619 178.736 176.117 -0.001 0.000 1.100 674 I CA 0.995 62.242 61.300 -0.089 0.000 1.374 674 I CB -0.337 37.629 38.000 -0.056 0.000 1.057 674 I HN 0.208 nan 8.210 nan 0.000 0.413 675 A N 0.044 122.940 122.820 0.126 0.000 1.898 675 A HA -0.278 4.042 4.320 0.000 0.000 0.216 675 A C 2.312 180.020 177.584 0.206 0.000 1.181 675 A CA 1.696 53.913 52.037 0.300 0.000 0.620 675 A CB -0.724 18.566 19.000 0.484 0.000 0.819 675 A HN 0.483 nan 8.150 nan 0.000 0.442 676 Q N -0.480 119.391 119.800 0.117 0.000 2.135 676 Q HA -0.237 4.104 4.340 0.000 0.000 0.204 676 Q C 0.914 176.920 176.000 0.010 0.000 0.981 676 Q CA 1.770 57.614 55.803 0.068 0.000 0.856 676 Q CB -0.175 28.584 28.738 0.036 0.000 0.902 676 Q HN 0.571 nan 8.270 nan 0.000 0.425 677 D N -0.785 119.568 120.400 -0.077 0.000 2.350 677 D HA -0.104 4.537 4.640 0.000 0.000 0.216 677 D C 0.961 177.125 176.300 -0.226 0.000 0.968 677 D CA 0.703 54.594 54.000 -0.183 0.000 0.894 677 D CB 0.063 40.688 40.800 -0.292 0.000 0.909 677 D HN 0.268 nan 8.370 nan 0.000 0.520 678 F N 0.138 120.094 119.950 0.011 0.000 2.437 678 F HA 0.212 4.739 4.527 0.000 0.000 0.288 678 F C 1.158 176.959 175.800 0.002 0.000 1.085 678 F CA 0.441 58.444 58.000 0.006 0.000 1.430 678 F CB 0.506 39.512 39.000 0.010 0.000 1.120 678 F HN -0.342 nan 8.300 nan 0.000 0.556 679 K N 0.313 120.833 120.400 0.200 0.000 2.561 679 K HA 0.228 4.548 4.320 0.000 0.000 0.254 679 K C -0.763 175.881 176.600 0.074 0.000 0.942 679 K CA -0.177 56.175 56.287 0.108 0.000 0.818 679 K CB 1.577 34.128 32.500 0.084 0.000 1.306 679 K HN 0.125 nan 8.250 nan 0.000 0.435 680 T N -0.368 114.213 114.554 0.045 0.000 2.874 680 T HA 0.335 4.685 4.350 0.000 0.000 0.281 680 T C -0.058 174.658 174.700 0.026 0.000 0.994 680 T CA -0.157 61.964 62.100 0.035 0.000 1.015 680 T CB 0.593 69.475 68.868 0.022 0.000 1.028 680 T HN 0.623 nan 8.240 nan 0.000 0.523 681 D N -0.430 119.986 120.400 0.027 0.000 2.907 681 D HA -0.132 4.509 4.640 0.000 0.000 0.226 681 D C -0.438 175.866 176.300 0.006 0.000 1.141 681 D CA 0.425 54.436 54.000 0.018 0.000 0.779 681 D CB -1.720 39.084 40.800 0.008 0.000 1.095 681 D HN 0.575 nan 8.370 nan 0.000 0.430 682 L N 0.086 121.318 121.223 0.015 0.000 2.334 682 L HA 0.416 4.756 4.340 0.000 0.000 0.277 682 L C 1.230 178.094 176.870 -0.010 0.000 1.075 682 L CA -0.409 54.401 54.840 -0.050 0.000 0.804 682 L CB 1.145 43.144 42.059 -0.101 0.000 1.174 682 L HN -0.213 nan 8.230 nan 0.000 0.438 683 R N 1.842 122.291 120.500 -0.086 0.000 2.758 683 R HA 0.650 4.990 4.340 0.000 0.000 0.265 683 R C -1.479 174.760 176.300 -0.101 0.000 1.016 683 R CA -0.619 55.486 56.100 0.009 0.000 1.040 683 R CB 1.744 32.043 30.300 -0.001 0.000 1.152 683 R HN 0.284 nan 8.270 nan 0.000 0.503 684 F N 0.502 120.461 119.950 0.016 0.000 2.547 684 F HA 0.260 4.788 4.527 0.000 0.000 0.316 684 F C 0.081 175.894 175.800 0.021 0.000 1.121 684 F CA -0.712 57.299 58.000 0.020 0.000 0.911 684 F CB 2.170 41.185 39.000 0.025 0.000 1.179 684 F HN 0.233 nan 8.300 nan 0.000 0.443 685 Q N 1.193 121.104 119.800 0.185 0.000 2.364 685 Q HA 0.119 4.459 4.340 0.000 0.000 0.267 685 Q C 1.177 177.268 176.000 0.151 0.000 0.999 685 Q CA 0.268 56.146 55.803 0.124 0.000 0.886 685 Q CB 1.227 30.012 28.738 0.080 0.000 1.243 685 Q HN 0.875 nan 8.270 nan 0.000 0.415 686 S N 0.241 116.004 115.700 0.105 0.000 2.399 686 S HA -0.193 4.278 4.470 0.000 0.000 0.231 686 S C 1.825 176.474 174.600 0.083 0.000 1.022 686 S CA 1.396 59.650 58.200 0.089 0.000 0.983 686 S CB -0.268 62.969 63.200 0.060 0.000 0.803 686 S HN 0.699 nan 8.310 nan 0.000 0.480 687 S N 2.021 117.766 115.700 0.075 0.000 2.474 687 S HA 0.246 4.717 4.470 0.000 0.000 0.235 687 S C 1.934 176.586 174.600 0.086 0.000 0.997 687 S CA 0.511 58.749 58.200 0.064 0.000 0.949 687 S CB -0.637 62.592 63.200 0.049 0.000 0.766 687 S HN 0.752 nan 8.310 nan 0.000 0.517 688 A N 1.617 124.513 122.820 0.127 0.000 1.897 688 A HA 0.145 4.466 4.320 0.000 0.000 0.215 688 A C 2.353 180.043 177.584 0.177 0.000 1.181 688 A CA 1.373 53.516 52.037 0.176 0.000 0.620 688 A CB -0.996 18.171 19.000 0.279 0.000 0.821 688 A HN 0.426 nan 8.150 nan 0.000 0.443 689 V N 0.143 120.146 119.914 0.147 0.000 2.343 689 V HA -0.269 3.851 4.120 0.000 0.000 0.247 689 V C 2.665 178.837 176.094 0.129 0.000 1.051 689 V CA 1.966 64.325 62.300 0.097 0.000 1.036 689 V CB -0.678 31.163 31.823 0.030 0.000 0.654 689 V HN 0.485 nan 8.190 nan 0.000 0.451 690 M N -0.002 119.644 119.600 0.076 0.000 2.175 690 M HA -0.073 4.408 4.480 0.000 0.000 0.264 690 M C 2.410 178.721 176.300 0.018 0.000 1.063 690 M CA 2.045 57.360 55.300 0.024 0.000 1.119 690 M CB -1.668 30.942 32.600 0.016 0.000 1.377 690 M HN 0.388 nan 8.290 nan 0.000 0.415 691 A N 0.304 123.156 122.820 0.052 0.000 1.902 691 A HA -0.119 4.201 4.320 0.000 0.000 0.217 691 A C 2.350 179.970 177.584 0.061 0.000 1.181 691 A CA 1.329 53.395 52.037 0.049 0.000 0.623 691 A CB -0.933 18.103 19.000 0.061 0.000 0.818 691 A HN 0.470 nan 8.150 nan 0.000 0.443 692 L N -1.142 120.151 121.223 0.116 0.000 2.141 692 L HA -0.199 4.141 4.340 0.000 0.000 0.209 692 L C 2.839 179.795 176.870 0.144 0.000 1.094 692 L CA 1.596 56.545 54.840 0.182 0.000 0.763 692 L CB -0.359 41.860 42.059 0.267 0.000 0.908 692 L HN 0.553 nan 8.230 nan 0.000 0.437 693 Q N -0.320 119.446 119.800 -0.056 0.000 2.123 693 Q HA -0.173 4.168 4.340 0.000 0.000 0.199 693 Q C 2.066 177.891 176.000 -0.291 0.000 0.966 693 Q CA 1.008 56.471 55.803 -0.566 0.000 0.845 693 Q CB 0.263 28.500 28.738 -0.836 0.000 0.907 693 Q HN 0.420 nan 8.270 nan 0.000 0.439 694 E N 0.167 120.288 120.200 -0.131 0.000 2.072 694 E HA -0.156 4.195 4.350 0.000 0.000 0.191 694 E C 1.872 178.460 176.600 -0.021 0.000 0.985 694 E CA 1.009 57.368 56.400 -0.069 0.000 0.801 694 E CB -0.161 29.520 29.700 -0.032 0.000 0.750 694 E HN 0.417 nan 8.360 nan 0.000 0.452 695 A N 1.249 124.073 122.820 0.007 0.000 1.877 695 A HA -0.161 4.159 4.320 0.000 0.000 0.216 695 A C 2.518 180.150 177.584 0.079 0.000 1.186 695 A CA 1.886 53.951 52.037 0.045 0.000 0.620 695 A CB -0.505 18.524 19.000 0.049 0.000 0.822 695 A HN 0.164 nan 8.150 nan 0.000 0.443 696 S N -0.221 115.522 115.700 0.073 0.000 2.355 696 S HA -0.140 4.330 4.470 0.000 0.000 0.222 696 S C 1.847 176.523 174.600 0.126 0.000 1.031 696 S CA 1.406 59.688 58.200 0.136 0.000 0.993 696 S CB -0.347 62.981 63.200 0.213 0.000 0.859 696 S HN 0.690 nan 8.310 nan 0.000 0.453 697 E N 1.398 121.603 120.200 0.009 0.000 2.153 697 E HA -0.088 4.262 4.350 0.000 0.000 0.194 697 E C 2.311 178.936 176.600 0.042 0.000 0.988 697 E CA 0.965 57.370 56.400 0.009 0.000 0.811 697 E CB -0.239 29.423 29.700 -0.065 0.000 0.746 697 E HN 0.508 nan 8.360 nan 0.000 0.466 698 A N 1.064 123.914 122.820 0.050 0.000 1.898 698 A HA -0.201 4.119 4.320 0.000 0.000 0.216 698 A C 2.045 179.666 177.584 0.063 0.000 1.181 698 A CA 1.236 53.303 52.037 0.050 0.000 0.620 698 A CB -0.747 18.282 19.000 0.049 0.000 0.819 698 A HN 0.393 nan 8.150 nan 0.000 0.442 699 Y N 0.645 120.941 120.300 -0.006 0.000 2.128 699 Y HA -0.181 4.369 4.550 0.001 0.000 0.284 699 Y C 1.893 177.767 175.900 -0.043 0.000 1.154 699 Y CA 1.984 60.073 58.100 -0.018 0.000 1.149 699 Y CB -0.281 38.172 38.460 -0.012 0.000 0.976 699 Y HN 0.210 nan 8.280 nan 0.000 0.505 700 L N -1.252 119.915 121.223 -0.093 0.000 2.093 700 L HA -0.177 4.163 4.340 0.000 0.000 0.208 700 L C 2.374 179.163 176.870 -0.135 0.000 1.085 700 L CA 0.876 55.576 54.840 -0.234 0.000 0.755 700 L CB -0.713 41.347 42.059 0.000 0.000 0.904 700 L HN 0.119 nan 8.230 nan 0.000 0.435 701 V N 0.323 120.255 119.914 0.030 0.000 2.295 701 V HA -0.303 3.817 4.120 0.000 0.000 0.246 701 V C 2.737 178.852 176.094 0.035 0.000 1.049 701 V CA 1.967 64.335 62.300 0.113 0.000 1.024 701 V CB -0.820 31.042 31.823 0.066 0.000 0.648 701 V HN 0.489 nan 8.190 nan 0.000 0.447 702 A N -0.596 122.183 122.820 -0.068 0.000 2.015 702 A HA -0.128 4.192 4.320 0.000 0.000 0.219 702 A C 2.105 179.588 177.584 -0.167 0.000 1.163 702 A CA 1.672 53.655 52.037 -0.090 0.000 0.646 702 A CB -0.452 18.495 19.000 -0.088 0.000 0.806 702 A HN 0.452 nan 8.150 nan 0.000 0.448 703 L N -1.595 119.419 121.223 -0.349 0.000 2.056 703 L HA 0.006 4.346 4.340 0.000 0.000 0.207 703 L C 2.020 178.726 176.870 -0.275 0.000 1.078 703 L CA 1.792 56.376 54.840 -0.427 0.000 0.749 703 L CB -0.751 40.876 42.059 -0.720 0.000 0.901 703 L HN 0.327 nan 8.230 nan 0.000 0.433 704 F N 0.433 120.305 119.950 -0.130 0.000 2.234 704 F HA -0.141 4.386 4.527 0.000 0.000 0.299 704 F C 2.397 178.163 175.800 -0.057 0.000 1.087 704 F CA 1.411 59.366 58.000 -0.076 0.000 1.340 704 F CB -0.612 38.352 39.000 -0.061 0.000 1.031 704 F HN 0.220 nan 8.300 nan 0.000 0.500 705 E N -0.015 120.254 120.200 0.116 0.000 2.051 705 E HA -0.203 4.147 4.350 0.000 0.000 0.192 705 E C 1.793 178.411 176.600 0.030 0.000 0.991 705 E CA 1.463 57.898 56.400 0.059 0.000 0.799 705 E CB -0.220 29.496 29.700 0.026 0.000 0.748 705 E HN 0.295 nan 8.360 nan 0.000 0.449 706 D N 0.036 120.432 120.400 -0.007 0.000 2.144 706 D HA -0.108 4.532 4.640 0.000 0.000 0.199 706 D C 1.953 178.250 176.300 -0.006 0.000 0.984 706 D CA 1.214 55.200 54.000 -0.023 0.000 0.834 706 D CB -0.419 40.347 40.800 -0.057 0.000 0.955 706 D HN 0.103 nan 8.370 nan 0.000 0.465 707 T N 0.689 115.249 114.554 0.010 0.000 2.746 707 T HA -0.155 4.195 4.350 0.000 0.000 0.267 707 T C 1.740 176.479 174.700 0.065 0.000 1.039 707 T CA 1.179 63.303 62.100 0.040 0.000 1.142 707 T CB -0.253 68.667 68.868 0.086 0.000 0.866 707 T HN 0.053 nan 8.240 nan 0.000 0.444 708 N N 0.995 119.742 118.700 0.080 0.000 2.166 708 N HA 0.019 4.759 4.740 0.000 0.000 0.186 708 N C 1.696 177.235 175.510 0.049 0.000 1.019 708 N CA 0.954 54.042 53.050 0.064 0.000 0.856 708 N CB -0.460 38.063 38.487 0.059 0.000 0.993 708 N HN 0.344 nan 8.380 nan 0.000 0.426 709 L N -0.629 120.616 121.223 0.037 0.000 2.141 709 L HA -0.151 4.189 4.340 0.000 0.000 0.209 709 L C 2.210 179.108 176.870 0.047 0.000 1.094 709 L CA 0.640 55.500 54.840 0.034 0.000 0.763 709 L CB -0.308 41.757 42.059 0.009 0.000 0.908 709 L HN 0.298 nan 8.230 nan 0.000 0.437 710 C N -0.569 118.752 119.300 0.035 0.000 2.450 710 C HA -0.033 4.427 4.460 0.000 0.000 0.279 710 C C 3.075 178.120 174.990 0.091 0.000 1.335 710 C CA 0.585 59.631 59.018 0.048 0.000 1.749 710 C CB -0.869 26.883 27.740 0.019 0.000 1.963 710 C HN 0.598 nan 8.230 nan 0.000 0.501 711 A N 0.772 123.634 122.820 0.071 0.000 1.873 711 A HA -0.062 4.258 4.320 0.000 0.000 0.215 711 A C 1.976 179.600 177.584 0.068 0.000 1.186 711 A CA 1.381 53.457 52.037 0.064 0.000 0.616 711 A CB -0.585 18.446 19.000 0.051 0.000 0.823 711 A HN 0.552 nan 8.150 nan 0.000 0.442 712 I N -1.018 119.593 120.570 0.069 0.000 2.335 712 I HA -0.284 3.886 4.170 0.000 0.000 0.251 712 I C 2.437 178.604 176.117 0.083 0.000 1.129 712 I CA 1.778 63.115 61.300 0.061 0.000 1.402 712 I CB -0.452 37.581 38.000 0.055 0.000 1.069 712 I HN 0.539 nan 8.210 nan 0.000 0.424 713 H N 1.186 120.262 119.070 0.009 0.000 2.421 713 H HA -0.052 4.505 4.556 0.000 0.000 0.298 713 H C 1.946 177.278 175.328 0.007 0.000 1.087 713 H CA 1.431 57.483 56.048 0.007 0.000 1.330 713 H CB 0.135 29.901 29.762 0.007 0.000 1.388 713 H HN 0.307 nan 8.280 nan 0.000 0.526 714 A N -0.316 122.537 122.820 0.054 0.000 2.302 714 A HA 0.196 4.516 4.320 0.000 0.000 0.219 714 A C 0.689 178.257 177.584 -0.025 0.000 1.243 714 A CA 0.361 52.395 52.037 -0.006 0.000 0.856 714 A CB -0.077 18.948 19.000 0.042 0.000 0.893 714 A HN 0.396 nan 8.150 nan 0.000 0.491 715 K N -1.241 119.142 120.400 -0.029 0.000 3.291 715 K HA -0.144 4.177 4.320 0.000 0.000 0.290 715 K C -0.044 176.554 176.600 -0.003 0.000 1.235 715 K CA 1.124 57.398 56.287 -0.022 0.000 0.848 715 K CB -1.738 30.742 32.500 -0.034 0.000 1.295 715 K HN 0.769 nan 8.250 nan 0.000 0.497 716 R N -1.108 119.398 120.500 0.010 0.000 2.939 716 R HA 0.642 4.983 4.340 0.000 0.000 0.254 716 R C 0.879 177.189 176.300 0.017 0.000 1.123 716 R CA -0.263 55.845 56.100 0.013 0.000 1.020 716 R CB 1.436 31.747 30.300 0.019 0.000 1.206 716 R HN 0.000 nan 8.270 nan 0.000 0.491 717 V N -3.395 116.528 119.914 0.014 0.000 3.398 717 V HA 0.287 4.407 4.120 0.000 0.000 0.298 717 V C -0.153 175.949 176.094 0.012 0.000 1.496 717 V CA -0.097 62.211 62.300 0.013 0.000 1.044 717 V CB 1.085 32.913 31.823 0.008 0.000 0.880 717 V HN 0.561 nan 8.190 nan 0.000 0.443 718 T N 4.377 118.941 114.554 0.016 0.000 2.779 718 T HA 0.695 5.045 4.350 0.000 0.000 0.280 718 T C -0.051 174.666 174.700 0.028 0.000 0.987 718 T CA -0.184 61.925 62.100 0.016 0.000 0.966 718 T CB 1.854 70.730 68.868 0.014 0.000 0.933 718 T HN 0.531 nan 8.240 nan 0.000 0.442 719 I N 1.141 121.732 120.570 0.034 0.000 2.519 719 I HA 0.653 4.823 4.170 0.000 0.000 0.287 719 I C -0.374 175.778 176.117 0.058 0.000 1.047 719 I CA -0.585 60.750 61.300 0.059 0.000 1.381 719 I CB 0.612 38.670 38.000 0.098 0.000 1.417 719 I HN 0.481 nan 8.210 nan 0.000 0.540 720 M N 4.800 124.435 119.600 0.059 0.000 2.619 720 M HA 0.398 4.879 4.480 0.000 0.000 0.297 720 M C -2.044 174.286 176.300 0.051 0.000 1.229 720 M CA -1.426 53.904 55.300 0.050 0.000 0.860 720 M CB 2.275 34.898 32.600 0.037 0.000 1.741 720 M HN 0.263 nan 8.290 nan 0.000 0.462 721 P HA -0.229 nan 4.420 nan 0.000 0.216 721 P C 0.813 178.130 177.300 0.027 0.000 1.150 721 P CA 1.495 64.617 63.100 0.036 0.000 0.843 721 P CB -0.089 31.630 31.700 0.031 0.000 0.787 722 K N -0.748 119.669 120.400 0.027 0.000 2.280 722 K HA -0.161 4.159 4.320 0.000 0.000 0.202 722 K C 1.089 177.703 176.600 0.023 0.000 1.047 722 K CA 1.626 57.927 56.287 0.023 0.000 0.942 722 K CB -0.697 31.818 32.500 0.024 0.000 0.739 722 K HN 0.127 nan 8.250 nan 0.000 0.457 723 D N 1.613 122.031 120.400 0.030 0.000 2.123 723 D HA -0.038 4.602 4.640 0.000 0.000 0.200 723 D C 2.157 178.464 176.300 0.011 0.000 0.976 723 D CA 0.953 54.970 54.000 0.029 0.000 0.831 723 D CB -0.108 40.719 40.800 0.045 0.000 0.974 723 D HN 0.274 nan 8.370 nan 0.000 0.469 724 I N 1.010 121.584 120.570 0.007 0.000 2.226 724 I HA -0.295 3.875 4.170 0.000 0.000 0.245 724 I C 2.420 178.521 176.117 -0.025 0.000 1.100 724 I CA 1.208 62.492 61.300 -0.028 0.000 1.374 724 I CB -0.233 37.746 38.000 -0.034 0.000 1.057 724 I HN -0.027 nan 8.210 nan 0.000 0.413 725 Q N 0.363 120.159 119.800 -0.006 0.000 2.079 725 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 725 Q C 2.420 178.418 176.000 -0.004 0.000 0.974 725 Q CA 1.255 57.056 55.803 -0.002 0.000 0.840 725 Q CB -0.099 28.642 28.738 0.006 0.000 0.898 725 Q HN 0.499 nan 8.270 nan 0.000 0.430 726 L N 0.294 121.515 121.223 -0.002 0.000 2.017 726 L HA -0.206 4.134 4.340 0.000 0.000 0.208 726 L C 2.227 179.086 176.870 -0.018 0.000 1.073 726 L CA 1.575 56.411 54.840 -0.007 0.000 0.745 726 L CB -0.591 41.466 42.059 -0.003 0.000 0.894 726 L HN 0.278 nan 8.230 nan 0.000 0.432 727 A N 0.103 122.908 122.820 -0.025 0.000 1.883 727 A HA -0.239 4.081 4.320 0.000 0.000 0.217 727 A C 2.240 179.806 177.584 -0.030 0.000 1.186 727 A CA 1.630 53.645 52.037 -0.037 0.000 0.624 727 A CB -0.553 18.415 19.000 -0.053 0.000 0.822 727 A HN 0.456 nan 8.150 nan 0.000 0.444 728 R N -1.119 119.368 120.500 -0.023 0.000 2.115 728 R HA -0.112 4.228 4.340 0.000 0.000 0.230 728 R C 2.392 178.694 176.300 0.003 0.000 1.111 728 R CA 1.416 57.514 56.100 -0.003 0.000 0.976 728 R CB -0.301 30.004 30.300 0.009 0.000 0.870 728 R HN 0.551 nan 8.270 nan 0.000 0.445 729 R N 1.654 122.153 120.500 -0.002 0.000 2.066 729 R HA -0.048 4.292 4.340 0.000 0.000 0.232 729 R C 2.014 178.311 176.300 -0.004 0.000 1.131 729 R CA 1.437 57.536 56.100 -0.000 0.000 0.955 729 R CB -0.499 29.800 30.300 -0.001 0.000 0.851 729 R HN 0.161 nan 8.270 nan 0.000 0.432 730 I N 0.291 120.854 120.570 -0.011 0.000 2.315 730 I HA -0.192 3.978 4.170 0.000 0.000 0.248 730 I C 2.084 178.195 176.117 -0.010 0.000 1.117 730 I CA 1.288 62.579 61.300 -0.015 0.000 1.404 730 I CB -0.278 37.705 38.000 -0.028 0.000 1.071 730 I HN 0.170 nan 8.210 nan 0.000 0.419 731 R N 0.893 121.389 120.500 -0.006 0.000 2.316 731 R HA 0.016 4.357 4.340 0.000 0.000 0.202 731 R C 1.497 177.804 176.300 0.012 0.000 1.029 731 R CA 0.745 56.847 56.100 0.003 0.000 1.018 731 R CB -0.138 30.169 30.300 0.011 0.000 0.888 731 R HN 0.554 nan 8.270 nan 0.000 0.471 732 G N 0.948 109.754 108.800 0.010 0.000 2.157 732 G HA2 -0.300 3.661 3.960 0.000 0.000 0.248 732 G HA3 -0.300 3.661 3.960 0.000 0.000 0.248 732 G C 0.462 175.372 174.900 0.017 0.000 0.979 732 G CA 0.270 45.376 45.100 0.011 0.000 0.650 732 G HN 0.447 nan 8.290 nan 0.000 0.529 733 E N -0.132 120.084 120.200 0.026 0.000 2.516 733 E HA 0.097 4.447 4.350 0.000 0.000 0.199 733 E C 1.648 178.261 176.600 0.022 0.000 1.069 733 E CA 0.966 57.385 56.400 0.032 0.000 0.876 733 E CB -0.064 29.673 29.700 0.062 0.000 0.843 733 E HN 0.829 nan 8.360 nan 0.000 0.530 734 R N -1.993 118.516 120.500 0.015 0.000 2.557 734 R HA 0.247 4.587 4.340 0.000 0.000 0.114 734 R C -0.179 176.126 176.300 0.008 0.000 0.607 734 R CA 0.004 56.111 56.100 0.011 0.000 0.814 734 R CB -0.977 29.330 30.300 0.013 0.000 1.003 734 R HN -0.001 nan 8.270 nan 0.000 0.619 735 A N 0.000 122.824 122.820 0.007 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 0.004 0.000 0.836 735 A CB 0.000 19.002 19.000 0.003 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486