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 1p3f_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 0.000 176.586 176.600 -0.024 0.000 0.988 637 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 637 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 638 P HA -0.007 nan 4.420 nan 0.000 0.261 638 P C -0.274 177.034 177.300 0.013 0.000 1.165 638 P CA 0.290 63.397 63.100 0.011 0.000 0.759 638 P CB 0.074 31.782 31.700 0.013 0.000 0.772 639 H N 3.693 122.715 119.070 -0.080 0.000 2.972 639 H HA 0.144 4.700 4.556 0.000 0.000 0.343 639 H C 0.223 175.465 175.328 -0.142 0.000 1.054 639 H CA 0.570 56.534 56.048 -0.140 0.000 1.412 639 H CB 0.519 30.175 29.762 -0.176 0.000 1.385 639 H HN 0.394 nan 8.280 nan 0.000 0.600 640 R N 4.862 125.340 120.500 -0.037 0.000 2.585 640 R HA 0.123 4.463 4.340 0.000 0.000 0.288 640 R C -1.456 174.819 176.300 -0.042 0.000 1.194 640 R CA -0.518 55.599 56.100 0.029 0.000 1.006 640 R CB 0.453 30.755 30.300 0.003 0.000 1.229 640 R HN 0.506 nan 8.270 nan 0.000 0.412 641 Y N 2.791 123.195 120.300 0.172 0.000 2.411 641 Y HA 0.180 4.730 4.550 0.000 0.000 0.333 641 Y C 0.941 176.868 175.900 0.046 0.000 1.186 641 Y CA 0.109 58.277 58.100 0.113 0.000 1.381 641 Y CB 0.743 39.267 38.460 0.107 0.000 1.273 641 Y HN 0.280 nan 8.280 nan 0.000 0.546 642 R N 4.858 125.474 120.500 0.194 0.000 2.590 642 R HA 0.106 4.446 4.340 0.000 0.000 0.274 642 R C -2.336 174.019 176.300 0.093 0.000 1.061 642 R CA -1.725 54.437 56.100 0.103 0.000 1.081 642 R CB -0.265 30.077 30.300 0.070 0.000 0.984 642 R HN 0.431 nan 8.270 nan 0.000 0.448 643 P HA -0.155 nan 4.420 nan 0.000 0.258 643 P C 0.475 177.794 177.300 0.032 0.000 1.172 643 P CA 1.083 64.210 63.100 0.044 0.000 0.762 643 P CB 0.610 32.328 31.700 0.030 0.000 0.764 644 G N 2.880 111.693 108.800 0.021 0.000 2.253 644 G HA2 -0.246 3.714 3.960 0.000 0.000 0.209 644 G HA3 -0.246 3.714 3.960 0.000 0.000 0.209 644 G C 1.063 175.958 174.900 -0.009 0.000 0.997 644 G CA 0.340 45.443 45.100 0.004 0.000 0.640 644 G HN 0.445 nan 8.290 nan 0.000 0.496 645 T N 1.307 115.861 114.554 0.001 0.000 2.737 645 T HA -0.029 4.321 4.350 0.000 0.000 0.265 645 T C 2.522 177.149 174.700 -0.122 0.000 1.038 645 T CA 2.052 64.129 62.100 -0.039 0.000 1.144 645 T CB -0.325 68.561 68.868 0.029 0.000 0.866 645 T HN 0.387 nan 8.240 nan 0.000 0.434 646 V N 2.070 121.904 119.914 -0.133 0.000 2.343 646 V HA -0.144 3.977 4.120 0.000 0.000 0.247 646 V C 2.960 179.000 176.094 -0.090 0.000 1.051 646 V CA 1.500 63.706 62.300 -0.156 0.000 1.036 646 V CB -1.460 30.301 31.823 -0.103 0.000 0.654 646 V HN 0.519 nan 8.190 nan 0.000 0.451 647 A N 0.196 122.985 122.820 -0.052 0.000 1.892 647 A HA -0.210 4.110 4.320 0.000 0.000 0.218 647 A C 2.256 179.817 177.584 -0.038 0.000 1.188 647 A CA 2.146 54.163 52.037 -0.033 0.000 0.631 647 A CB -0.648 18.337 19.000 -0.025 0.000 0.822 647 A HN 0.508 nan 8.150 nan 0.000 0.447 648 L N -1.458 119.738 121.223 -0.046 0.000 2.141 648 L HA -0.126 4.214 4.340 0.000 0.000 0.209 648 L C 2.824 179.656 176.870 -0.063 0.000 1.094 648 L CA 1.127 55.941 54.840 -0.044 0.000 0.763 648 L CB -0.404 41.633 42.059 -0.038 0.000 0.908 648 L HN 0.394 nan 8.230 nan 0.000 0.437 649 R N 0.299 120.744 120.500 -0.093 0.000 2.096 649 R HA -0.168 4.172 4.340 0.000 0.000 0.235 649 R C 2.012 178.237 176.300 -0.124 0.000 1.127 649 R CA 1.489 57.516 56.100 -0.121 0.000 0.968 649 R CB -0.005 30.193 30.300 -0.171 0.000 0.861 649 R HN 0.485 nan 8.270 nan 0.000 0.440 650 E N -0.080 120.067 120.200 -0.088 0.000 2.112 650 E HA -0.113 4.237 4.350 0.000 0.000 0.190 650 E C 2.035 178.626 176.600 -0.014 0.000 0.979 650 E CA 0.889 57.246 56.400 -0.071 0.000 0.814 650 E CB -0.022 29.716 29.700 0.064 0.000 0.762 650 E HN 0.327 nan 8.360 nan 0.000 0.460 651 I N 1.148 121.721 120.570 0.005 0.000 2.163 651 I HA -0.306 3.864 4.170 0.000 0.000 0.243 651 I C 2.469 178.577 176.117 -0.016 0.000 1.085 651 I CA 1.269 62.582 61.300 0.022 0.000 1.347 651 I CB -0.298 37.702 38.000 0.001 0.000 1.044 651 I HN 0.015 nan 8.210 nan 0.000 0.408 652 R N 0.203 120.671 120.500 -0.053 0.000 2.117 652 R HA -0.216 4.124 4.340 0.000 0.000 0.243 652 R C 2.462 178.699 176.300 -0.105 0.000 1.143 652 R CA 1.531 57.591 56.100 -0.067 0.000 0.968 652 R CB -0.457 29.800 30.300 -0.071 0.000 0.863 652 R HN 0.389 nan 8.270 nan 0.000 0.444 653 R N 0.103 120.489 120.500 -0.191 0.000 2.062 653 R HA -0.138 4.202 4.340 0.000 0.000 0.231 653 R C 1.882 177.993 176.300 -0.315 0.000 1.136 653 R CA 1.540 57.453 56.100 -0.312 0.000 0.948 653 R CB -0.278 29.700 30.300 -0.538 0.000 0.845 653 R HN 0.264 nan 8.270 nan 0.000 0.430 654 Y N 0.675 120.953 120.300 -0.036 0.000 2.293 654 Y HA -0.120 4.430 4.550 0.000 0.000 0.291 654 Y C 2.437 178.322 175.900 -0.026 0.000 1.137 654 Y CA 1.085 59.165 58.100 -0.032 0.000 1.202 654 Y CB 0.149 38.586 38.460 -0.038 0.000 0.990 654 Y HN 0.224 nan 8.280 nan 0.000 0.537 655 Q N 0.123 119.975 119.800 0.087 0.000 2.436 655 Q HA -0.164 4.176 4.340 0.000 0.000 0.209 655 Q C 1.813 177.826 176.000 0.021 0.000 0.965 655 Q CA 0.843 56.676 55.803 0.051 0.000 0.910 655 Q CB 0.026 28.780 28.738 0.028 0.000 0.980 655 Q HN 0.383 nan 8.270 nan 0.000 0.491 656 K N 0.606 121.005 120.400 -0.003 0.000 2.393 656 K HA 0.005 4.325 4.320 0.000 0.000 0.193 656 K C 0.388 176.985 176.600 -0.005 0.000 1.026 656 K CA 0.282 56.560 56.287 -0.016 0.000 1.064 656 K CB 0.525 32.998 32.500 -0.045 0.000 0.833 656 K HN 0.101 nan 8.250 nan 0.000 0.521 657 S N -1.493 114.219 115.700 0.019 0.000 2.811 657 S HA 0.273 4.743 4.470 0.000 0.000 0.311 657 S C 0.314 174.942 174.600 0.046 0.000 1.152 657 S CA -0.213 58.004 58.200 0.028 0.000 0.864 657 S CB 1.506 64.725 63.200 0.031 0.000 1.226 657 S HN 0.099 nan 8.310 nan 0.000 0.541 658 T N -1.868 112.708 114.554 0.037 0.000 3.332 658 T HA 0.357 4.707 4.350 0.000 0.000 0.304 658 T C -0.587 174.125 174.700 0.019 0.000 0.971 658 T CA -0.403 61.714 62.100 0.027 0.000 0.954 658 T CB -0.442 68.434 68.868 0.013 0.000 1.175 658 T HN 0.660 nan 8.240 nan 0.000 0.519 659 E N 1.501 121.720 120.200 0.032 0.000 2.392 659 E HA 0.571 4.921 4.350 0.000 0.000 0.259 659 E C 0.064 176.659 176.600 -0.007 0.000 1.108 659 E CA -0.745 55.663 56.400 0.013 0.000 0.916 659 E CB 0.526 30.241 29.700 0.026 0.000 0.989 659 E HN 0.342 nan 8.360 nan 0.000 0.432 660 L N 1.083 122.283 121.223 -0.037 0.000 2.472 660 L HA 0.086 4.426 4.340 0.000 0.000 0.260 660 L C 0.858 177.683 176.870 -0.076 0.000 1.209 660 L CA -0.005 54.790 54.840 -0.075 0.000 0.817 660 L CB 0.238 42.229 42.059 -0.113 0.000 1.106 660 L HN 0.541 nan 8.230 nan 0.000 0.479 661 L N 1.884 123.043 121.223 -0.106 0.000 2.920 661 L HA 0.343 4.683 4.340 0.000 0.000 0.257 661 L C 0.192 177.003 176.870 -0.098 0.000 1.150 661 L CA -0.041 54.725 54.840 -0.123 0.000 0.959 661 L CB 0.478 42.422 42.059 -0.190 0.000 1.321 661 L HN 0.430 nan 8.230 nan 0.000 0.555 662 I N 0.851 121.362 120.570 -0.098 0.000 2.428 662 I HA 0.224 4.394 4.170 0.000 0.000 0.296 662 I C 0.360 176.455 176.117 -0.036 0.000 0.985 662 I CA -0.759 60.510 61.300 -0.052 0.000 1.260 662 I CB 1.042 39.018 38.000 -0.040 0.000 1.389 662 I HN 0.042 nan 8.210 nan 0.000 0.484 663 R N 5.221 125.725 120.500 0.008 0.000 2.583 663 R HA -0.024 4.316 4.340 0.000 0.000 0.274 663 R C 0.901 177.222 176.300 0.035 0.000 0.998 663 R CA 0.222 56.331 56.100 0.016 0.000 1.081 663 R CB 0.239 30.555 30.300 0.027 0.000 0.940 663 R HN 0.638 nan 8.270 nan 0.000 0.413 664 K N 1.501 121.911 120.400 0.017 0.000 1.985 664 K HA -0.192 4.128 4.320 0.000 0.000 0.210 664 K C 1.979 178.621 176.600 0.072 0.000 1.047 664 K CA 1.319 57.623 56.287 0.029 0.000 0.932 664 K CB -0.190 32.314 32.500 0.007 0.000 0.716 664 K HN 0.277 nan 8.250 nan 0.000 0.439 665 L N 1.567 122.817 121.223 0.045 0.000 2.046 665 L HA -0.058 4.282 4.340 0.000 0.000 0.208 665 L C -1.260 175.637 176.870 0.045 0.000 1.077 665 L CA 1.690 56.554 54.840 0.039 0.000 0.747 665 L CB -1.014 41.057 42.059 0.020 0.000 0.896 665 L HN -0.002 nan 8.230 nan 0.000 0.432 666 P HA -0.240 nan 4.420 nan 0.000 0.214 666 P C 1.734 179.063 177.300 0.048 0.000 1.163 666 P CA 1.711 64.835 63.100 0.040 0.000 0.889 666 P CB -0.295 31.431 31.700 0.043 0.000 0.790 667 F N 0.430 120.348 119.950 -0.053 0.000 2.120 667 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 667 F C 2.411 178.148 175.800 -0.105 0.000 1.095 667 F CA 1.695 59.654 58.000 -0.069 0.000 1.249 667 F CB -0.685 38.279 39.000 -0.061 0.000 0.995 667 F HN -0.085 nan 8.300 nan 0.000 0.480 668 Q N -0.038 119.789 119.800 0.045 0.000 2.181 668 Q HA -0.228 4.112 4.340 0.000 0.000 0.205 668 Q C 2.332 178.199 176.000 -0.221 0.000 0.980 668 Q CA 1.595 57.336 55.803 -0.102 0.000 0.862 668 Q CB -0.085 28.634 28.738 -0.032 0.000 0.905 668 Q HN 0.455 nan 8.270 nan 0.000 0.429 669 R N -0.322 120.084 120.500 -0.157 0.000 2.115 669 R HA -0.099 4.241 4.340 0.000 0.000 0.226 669 R C 2.251 178.430 176.300 -0.203 0.000 1.100 669 R CA 0.660 56.672 56.100 -0.147 0.000 0.980 669 R CB -0.157 30.090 30.300 -0.088 0.000 0.875 669 R HN 0.211 nan 8.270 nan 0.000 0.445 670 L N 0.658 121.717 121.223 -0.274 0.000 2.093 670 L HA -0.096 4.244 4.340 0.000 0.000 0.208 670 L C 1.923 178.559 176.870 -0.391 0.000 1.085 670 L CA 1.484 56.137 54.840 -0.312 0.000 0.755 670 L CB -0.246 41.588 42.059 -0.374 0.000 0.904 670 L HN -0.126 nan 8.230 nan 0.000 0.435 671 V N -0.058 119.540 119.914 -0.527 0.000 2.295 671 V HA -0.268 3.853 4.120 0.000 0.000 0.246 671 V C 2.721 178.550 176.094 -0.441 0.000 1.049 671 V CA 2.080 64.046 62.300 -0.557 0.000 1.024 671 V CB -0.556 30.860 31.823 -0.678 0.000 0.648 671 V HN 0.439 nan 8.190 nan 0.000 0.447 672 R N -0.484 119.789 120.500 -0.378 0.000 2.189 672 R HA -0.159 4.182 4.340 0.000 0.000 0.223 672 R C 2.302 178.535 176.300 -0.111 0.000 1.092 672 R CA 1.375 57.355 56.100 -0.201 0.000 0.989 672 R CB -0.135 30.087 30.300 -0.130 0.000 0.876 672 R HN 0.679 nan 8.270 nan 0.000 0.457 673 E N 0.880 120.993 120.200 -0.145 0.000 2.033 673 E HA -0.127 4.223 4.350 0.000 0.000 0.189 673 E C 1.827 178.368 176.600 -0.099 0.000 0.979 673 E CA 0.776 57.119 56.400 -0.095 0.000 0.802 673 E CB 0.044 29.686 29.700 -0.097 0.000 0.763 673 E HN 0.199 nan 8.360 nan 0.000 0.449 674 I N 1.540 122.005 120.570 -0.175 0.000 2.208 674 I HA -0.286 3.884 4.170 0.000 0.000 0.245 674 I C 2.619 178.572 176.117 -0.274 0.000 1.097 674 I CA 1.268 62.431 61.300 -0.228 0.000 1.363 674 I CB -0.315 37.484 38.000 -0.336 0.000 1.051 674 I HN 0.209 nan 8.210 nan 0.000 0.413 675 A N -0.128 122.566 122.820 -0.210 0.000 1.902 675 A HA -0.284 4.036 4.320 0.000 0.000 0.217 675 A C 2.353 179.981 177.584 0.073 0.000 1.181 675 A CA 1.959 53.944 52.037 -0.086 0.000 0.623 675 A CB -0.676 18.421 19.000 0.161 0.000 0.818 675 A HN 0.551 nan 8.150 nan 0.000 0.443 676 Q N -0.270 119.571 119.800 0.069 0.000 2.137 676 Q HA -0.123 4.217 4.340 0.000 0.000 0.198 676 Q C -0.258 175.812 176.000 0.118 0.000 0.960 676 Q CA 1.165 57.025 55.803 0.096 0.000 0.847 676 Q CB -0.097 28.680 28.738 0.064 0.000 0.915 676 Q HN 0.469 nan 8.270 nan 0.000 0.448 677 D N -0.011 120.460 120.400 0.118 0.000 2.845 677 D HA 0.117 4.757 4.640 0.000 0.000 0.235 677 D C -0.604 175.893 176.300 0.328 0.000 1.158 677 D CA 0.139 54.224 54.000 0.141 0.000 0.990 677 D CB 0.031 40.882 40.800 0.085 0.000 1.094 677 D HN 0.192 nan 8.370 nan 0.000 0.486 678 F N -0.198 119.756 119.950 0.005 0.000 2.628 678 F HA 0.059 4.586 4.527 -0.000 0.000 0.426 678 F C -0.004 175.801 175.800 0.007 0.000 0.863 678 F CA -0.039 57.965 58.000 0.006 0.000 0.867 678 F CB 0.738 39.746 39.000 0.013 0.000 1.235 678 F HN -0.222 nan 8.300 nan 0.000 0.569 679 K N 1.219 121.741 120.400 0.205 0.000 2.594 679 K HA 0.235 4.555 4.320 0.000 0.000 0.274 679 K C -0.705 175.947 176.600 0.087 0.000 1.025 679 K CA 0.397 56.751 56.287 0.113 0.000 1.010 679 K CB 0.704 33.272 32.500 0.113 0.000 1.377 679 K HN 0.137 nan 8.250 nan 0.000 0.429 680 T N -0.280 114.307 114.554 0.055 0.000 2.788 680 T HA 0.350 4.700 4.350 0.000 0.000 0.280 680 T C -0.096 174.622 174.700 0.030 0.000 0.984 680 T CA -0.053 62.074 62.100 0.045 0.000 0.972 680 T CB 0.287 69.174 68.868 0.032 0.000 1.039 680 T HN 0.586 nan 8.240 nan 0.000 0.530 681 D N -0.226 120.191 120.400 0.029 0.000 2.697 681 D HA -0.112 4.528 4.640 0.000 0.000 0.235 681 D C -0.670 175.631 176.300 0.002 0.000 1.167 681 D CA 0.436 54.446 54.000 0.016 0.000 0.656 681 D CB -1.409 39.396 40.800 0.007 0.000 1.025 681 D HN 0.446 nan 8.370 nan 0.000 0.419 682 L N -0.372 120.857 121.223 0.010 0.000 2.358 682 L HA 0.674 5.014 4.340 0.000 0.000 0.268 682 L C 0.950 177.781 176.870 -0.064 0.000 1.032 682 L CA -0.804 54.002 54.840 -0.056 0.000 0.805 682 L CB 1.432 43.457 42.059 -0.057 0.000 1.253 682 L HN -0.011 nan 8.230 nan 0.000 0.452 683 R N 0.357 120.725 120.500 -0.221 0.000 2.836 683 R HA 0.634 4.974 4.340 0.000 0.000 0.269 683 R C -1.831 174.193 176.300 -0.460 0.000 1.010 683 R CA -0.768 55.239 56.100 -0.154 0.000 0.930 683 R CB 2.307 32.559 30.300 -0.080 0.000 1.218 683 R HN 0.257 nan 8.270 nan 0.000 0.473 684 F N 0.642 120.591 119.950 -0.001 0.000 2.561 684 F HA 0.294 4.821 4.527 0.000 0.000 0.313 684 F C 0.012 175.816 175.800 0.006 0.000 1.126 684 F CA -0.755 57.246 58.000 0.001 0.000 0.918 684 F CB 2.242 41.242 39.000 0.000 0.000 1.199 684 F HN 0.181 nan 8.300 nan 0.000 0.444 685 Q N 1.233 121.111 119.800 0.131 0.000 2.352 685 Q HA 0.172 4.512 4.340 0.000 0.000 0.260 685 Q C 1.067 177.151 176.000 0.140 0.000 0.976 685 Q CA 0.151 56.011 55.803 0.097 0.000 0.881 685 Q CB 1.216 29.990 28.738 0.059 0.000 1.235 685 Q HN 0.864 nan 8.270 nan 0.000 0.419 686 S N 0.516 116.276 115.700 0.100 0.000 2.419 686 S HA -0.208 4.262 4.470 0.000 0.000 0.235 686 S C 1.825 176.475 174.600 0.085 0.000 1.019 686 S CA 1.434 59.689 58.200 0.091 0.000 0.982 686 S CB -0.320 62.915 63.200 0.059 0.000 0.789 686 S HN 0.709 nan 8.310 nan 0.000 0.490 687 S N 2.404 118.148 115.700 0.074 0.000 2.447 687 S HA 0.174 4.644 4.470 0.000 0.000 0.233 687 S C 1.966 176.616 174.600 0.084 0.000 1.006 687 S CA 0.588 58.825 58.200 0.062 0.000 0.957 687 S CB -0.680 62.547 63.200 0.045 0.000 0.773 687 S HN 0.731 nan 8.310 nan 0.000 0.507 688 A N 1.554 124.451 122.820 0.129 0.000 1.929 688 A HA 0.166 4.486 4.320 0.000 0.000 0.216 688 A C 2.317 180.010 177.584 0.180 0.000 1.176 688 A CA 1.266 53.407 52.037 0.174 0.000 0.628 688 A CB -0.839 18.310 19.000 0.249 0.000 0.816 688 A HN 0.436 nan 8.150 nan 0.000 0.444 689 V N -0.154 119.852 119.914 0.154 0.000 2.427 689 V HA -0.233 3.887 4.120 0.000 0.000 0.248 689 V C 2.560 178.721 176.094 0.111 0.000 1.051 689 V CA 1.673 64.025 62.300 0.086 0.000 1.048 689 V CB -0.728 31.111 31.823 0.027 0.000 0.666 689 V HN 0.465 nan 8.190 nan 0.000 0.456 690 M N 0.119 119.758 119.600 0.065 0.000 2.229 690 M HA -0.050 4.430 4.480 0.000 0.000 0.264 690 M C 2.355 178.658 176.300 0.004 0.000 1.063 690 M CA 1.979 57.287 55.300 0.012 0.000 1.114 690 M CB -1.287 31.317 32.600 0.007 0.000 1.387 690 M HN 0.427 nan 8.290 nan 0.000 0.420 691 A N 0.183 123.027 122.820 0.041 0.000 1.897 691 A HA -0.064 4.256 4.320 0.000 0.000 0.215 691 A C 2.282 179.893 177.584 0.044 0.000 1.181 691 A CA 0.949 53.007 52.037 0.035 0.000 0.620 691 A CB -0.768 18.261 19.000 0.049 0.000 0.821 691 A HN 0.432 nan 8.150 nan 0.000 0.443 692 L N -0.870 120.410 121.223 0.095 0.000 2.012 692 L HA -0.276 4.064 4.340 0.000 0.000 0.210 692 L C 2.908 179.862 176.870 0.141 0.000 1.073 692 L CA 2.015 56.948 54.840 0.155 0.000 0.748 692 L CB -0.488 41.699 42.059 0.213 0.000 0.891 692 L HN 0.552 nan 8.230 nan 0.000 0.431 693 Q N -0.386 119.396 119.800 -0.029 0.000 2.167 693 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 693 Q C 2.060 177.886 176.000 -0.289 0.000 0.970 693 Q CA 1.184 56.648 55.803 -0.566 0.000 0.855 693 Q CB 0.206 28.415 28.738 -0.882 0.000 0.911 693 Q HN 0.447 nan 8.270 nan 0.000 0.438 694 E N -0.275 119.845 120.200 -0.132 0.000 2.158 694 E HA -0.109 4.241 4.350 0.000 0.000 0.191 694 E C 1.812 178.392 176.600 -0.033 0.000 0.982 694 E CA 0.802 57.153 56.400 -0.081 0.000 0.823 694 E CB 0.002 29.675 29.700 -0.045 0.000 0.766 694 E HN 0.424 nan 8.360 nan 0.000 0.468 695 A N 1.226 124.042 122.820 -0.007 0.000 1.898 695 A HA -0.135 4.185 4.320 0.000 0.000 0.216 695 A C 2.477 180.101 177.584 0.065 0.000 1.181 695 A CA 1.612 53.667 52.037 0.031 0.000 0.620 695 A CB -0.395 18.625 19.000 0.033 0.000 0.819 695 A HN 0.127 nan 8.150 nan 0.000 0.442 696 S N -0.314 115.422 115.700 0.060 0.000 2.355 696 S HA -0.149 4.321 4.470 0.000 0.000 0.222 696 S C 1.879 176.549 174.600 0.116 0.000 1.031 696 S CA 1.459 59.731 58.200 0.120 0.000 0.993 696 S CB -0.302 63.001 63.200 0.171 0.000 0.859 696 S HN 0.680 nan 8.310 nan 0.000 0.453 697 E N 1.049 121.256 120.200 0.012 0.000 2.106 697 E HA -0.036 4.314 4.350 0.000 0.000 0.192 697 E C 2.250 178.869 176.600 0.032 0.000 0.984 697 E CA 0.875 57.277 56.400 0.003 0.000 0.806 697 E CB -0.192 29.468 29.700 -0.067 0.000 0.750 697 E HN 0.495 nan 8.360 nan 0.000 0.458 698 A N 0.462 123.305 122.820 0.039 0.000 2.067 698 A HA -0.171 4.149 4.320 0.000 0.000 0.219 698 A C 1.891 179.514 177.584 0.065 0.000 1.158 698 A CA 0.933 52.996 52.037 0.043 0.000 0.661 698 A CB -0.432 18.591 19.000 0.039 0.000 0.801 698 A HN 0.388 nan 8.150 nan 0.000 0.452 699 Y N 0.147 120.434 120.300 -0.021 0.000 2.176 699 Y HA 0.010 4.560 4.550 0.000 0.000 0.291 699 Y C 1.892 177.755 175.900 -0.063 0.000 1.122 699 Y CA 1.356 59.436 58.100 -0.033 0.000 1.128 699 Y CB -0.332 38.111 38.460 -0.030 0.000 1.005 699 Y HN 0.154 nan 8.280 nan 0.000 0.509 700 L N -0.620 120.549 121.223 -0.091 0.000 2.012 700 L HA -0.252 4.088 4.340 0.000 0.000 0.210 700 L C 2.348 179.092 176.870 -0.209 0.000 1.073 700 L CA 1.556 56.244 54.840 -0.254 0.000 0.748 700 L CB -0.792 41.254 42.059 -0.022 0.000 0.891 700 L HN 0.193 nan 8.230 nan 0.000 0.431 701 V N -0.057 119.846 119.914 -0.019 0.000 2.343 701 V HA -0.260 3.860 4.120 0.000 0.000 0.247 701 V C 2.660 178.762 176.094 0.013 0.000 1.051 701 V CA 1.735 64.089 62.300 0.089 0.000 1.036 701 V CB -0.753 31.108 31.823 0.063 0.000 0.654 701 V HN 0.494 nan 8.190 nan 0.000 0.451 702 A N -0.933 121.835 122.820 -0.086 0.000 2.067 702 A HA -0.073 4.247 4.320 0.000 0.000 0.219 702 A C 2.223 179.700 177.584 -0.178 0.000 1.158 702 A CA 1.295 53.272 52.037 -0.101 0.000 0.661 702 A CB -0.335 18.604 19.000 -0.101 0.000 0.801 702 A HN 0.470 nan 8.150 nan 0.000 0.452 703 L N -1.767 119.249 121.223 -0.346 0.000 2.068 703 L HA -0.040 4.300 4.340 0.000 0.000 0.204 703 L C 2.350 179.070 176.870 -0.250 0.000 1.076 703 L CA 1.426 56.009 54.840 -0.429 0.000 0.753 703 L CB -0.461 41.155 42.059 -0.739 0.000 0.910 703 L HN 0.489 nan 8.230 nan 0.000 0.439 704 F N 0.856 120.725 119.950 -0.134 0.000 2.154 704 F HA -0.310 4.217 4.527 0.000 0.000 0.301 704 F C 2.477 178.240 175.800 -0.061 0.000 1.087 704 F CA 1.409 59.360 58.000 -0.081 0.000 1.274 704 F CB -0.105 38.855 39.000 -0.066 0.000 1.009 704 F HN 0.191 nan 8.300 nan 0.000 0.485 705 E N 0.385 120.658 120.200 0.121 0.000 2.049 705 E HA -0.249 4.101 4.350 0.000 0.000 0.198 705 E C 1.828 178.445 176.600 0.029 0.000 1.007 705 E CA 1.801 58.234 56.400 0.056 0.000 0.809 705 E CB -0.117 29.595 29.700 0.020 0.000 0.749 705 E HN 0.292 nan 8.360 nan 0.000 0.450 706 D N -0.545 119.850 120.400 -0.008 0.000 2.144 706 D HA -0.126 4.514 4.640 0.000 0.000 0.199 706 D C 1.971 178.270 176.300 -0.001 0.000 0.984 706 D CA 1.450 55.437 54.000 -0.021 0.000 0.834 706 D CB -0.526 40.241 40.800 -0.055 0.000 0.955 706 D HN 0.176 nan 8.370 nan 0.000 0.465 707 T N 0.757 115.321 114.554 0.017 0.000 2.708 707 T HA -0.176 4.174 4.350 0.000 0.000 0.266 707 T C 1.731 176.472 174.700 0.068 0.000 1.037 707 T CA 1.338 63.467 62.100 0.049 0.000 1.146 707 T CB -0.308 68.622 68.868 0.105 0.000 0.865 707 T HN 0.066 nan 8.240 nan 0.000 0.435 708 N N 0.976 119.723 118.700 0.079 0.000 2.166 708 N HA 0.013 4.753 4.740 0.000 0.000 0.186 708 N C 1.726 177.263 175.510 0.046 0.000 1.019 708 N CA 0.966 54.052 53.050 0.060 0.000 0.856 708 N CB -0.482 38.037 38.487 0.053 0.000 0.993 708 N HN 0.350 nan 8.380 nan 0.000 0.426 709 L N -0.535 120.710 121.223 0.036 0.000 2.056 709 L HA -0.167 4.173 4.340 0.000 0.000 0.207 709 L C 2.374 179.271 176.870 0.045 0.000 1.078 709 L CA 0.814 55.672 54.840 0.031 0.000 0.749 709 L CB -0.481 41.581 42.059 0.006 0.000 0.901 709 L HN 0.286 nan 8.230 nan 0.000 0.433 710 C N -0.243 119.077 119.300 0.033 0.000 2.413 710 C HA -0.213 4.247 4.460 0.000 0.000 0.276 710 C C 3.118 178.171 174.990 0.104 0.000 1.236 710 C CA 0.806 59.858 59.018 0.057 0.000 1.735 710 C CB -1.055 26.705 27.740 0.034 0.000 2.031 710 C HN 0.638 nan 8.230 nan 0.000 0.474 711 A N 0.695 123.560 122.820 0.075 0.000 1.865 711 A HA -0.182 4.138 4.320 0.000 0.000 0.217 711 A C 2.000 179.625 177.584 0.069 0.000 1.191 711 A CA 1.982 54.058 52.037 0.065 0.000 0.623 711 A CB -0.744 18.285 19.000 0.049 0.000 0.826 711 A HN 0.607 nan 8.150 nan 0.000 0.444 712 I N -1.096 119.516 120.570 0.069 0.000 2.315 712 I HA -0.318 3.852 4.170 0.000 0.000 0.251 712 I C 2.458 178.628 176.117 0.089 0.000 1.125 712 I CA 1.945 63.283 61.300 0.062 0.000 1.392 712 I CB -0.567 37.467 38.000 0.057 0.000 1.065 712 I HN 0.570 nan 8.210 nan 0.000 0.424 713 H N 1.293 120.368 119.070 0.008 0.000 2.456 713 H HA -0.033 4.523 4.556 0.000 0.000 0.296 713 H C 1.866 177.198 175.328 0.007 0.000 1.079 713 H CA 1.407 57.459 56.048 0.007 0.000 1.322 713 H CB 0.132 29.898 29.762 0.007 0.000 1.388 713 H HN 0.306 nan 8.280 nan 0.000 0.538 714 A N 0.087 122.908 122.820 0.002 0.000 2.370 714 A HA 0.182 4.502 4.320 0.000 0.000 0.238 714 A C 0.650 178.211 177.584 -0.039 0.000 1.289 714 A CA 0.182 52.191 52.037 -0.047 0.000 0.885 714 A CB -0.272 18.738 19.000 0.017 0.000 0.961 714 A HN 0.506 nan 8.150 nan 0.000 0.499 715 K N -0.857 119.522 120.400 -0.036 0.000 3.160 715 K HA -0.195 4.125 4.320 0.000 0.000 0.280 715 K C -0.178 176.419 176.600 -0.005 0.000 1.154 715 K CA 1.103 57.376 56.287 -0.023 0.000 0.822 715 K CB -1.280 31.198 32.500 -0.037 0.000 1.239 715 K HN 0.694 nan 8.250 nan 0.000 0.489 716 R N -0.396 120.108 120.500 0.007 0.000 2.923 716 R HA 0.474 4.814 4.340 0.000 0.000 0.252 716 R C 1.125 177.434 176.300 0.015 0.000 1.130 716 R CA -0.239 55.867 56.100 0.010 0.000 1.043 716 R CB 1.242 31.550 30.300 0.014 0.000 1.205 716 R HN 0.040 nan 8.270 nan 0.000 0.495 717 V N -3.513 116.408 119.914 0.011 0.000 3.432 717 V HA 0.251 4.371 4.120 0.000 0.000 0.298 717 V C -0.041 176.058 176.094 0.008 0.000 1.464 717 V CA -0.057 62.250 62.300 0.010 0.000 1.046 717 V CB 1.075 32.902 31.823 0.006 0.000 0.887 717 V HN 0.576 nan 8.190 nan 0.000 0.441 718 T N 5.067 119.627 114.554 0.011 0.000 2.770 718 T HA 0.619 4.969 4.350 0.000 0.000 0.297 718 T C 0.174 174.887 174.700 0.021 0.000 0.997 718 T CA -0.160 61.946 62.100 0.010 0.000 0.949 718 T CB 1.166 70.040 68.868 0.010 0.000 0.941 718 T HN 0.569 nan 8.240 nan 0.000 0.457 719 I N 1.688 122.273 120.570 0.025 0.000 2.813 719 I HA 0.448 4.618 4.170 0.000 0.000 0.287 719 I C -0.198 175.949 176.117 0.051 0.000 1.196 719 I CA -0.198 61.132 61.300 0.050 0.000 1.421 719 I CB 0.335 38.384 38.000 0.081 0.000 1.365 719 I HN 0.505 nan 8.210 nan 0.000 0.591 720 M N 4.256 123.889 119.600 0.055 0.000 2.667 720 M HA 0.399 4.879 4.480 0.000 0.000 0.286 720 M C -2.113 174.218 176.300 0.052 0.000 1.270 720 M CA -1.438 53.891 55.300 0.049 0.000 0.826 720 M CB 1.768 34.389 32.600 0.036 0.000 1.743 720 M HN 0.218 nan 8.290 nan 0.000 0.460 721 P HA -0.228 nan 4.420 nan 0.000 0.215 721 P C 0.919 178.237 177.300 0.031 0.000 1.157 721 P CA 1.642 64.764 63.100 0.038 0.000 0.874 721 P CB -0.057 31.662 31.700 0.032 0.000 0.790 722 K N -0.852 119.566 120.400 0.029 0.000 2.280 722 K HA -0.155 4.165 4.320 0.000 0.000 0.202 722 K C 1.212 177.829 176.600 0.028 0.000 1.047 722 K CA 1.570 57.873 56.287 0.026 0.000 0.942 722 K CB -0.738 31.778 32.500 0.027 0.000 0.739 722 K HN 0.132 nan 8.250 nan 0.000 0.457 723 D N 1.871 122.293 120.400 0.035 0.000 2.084 723 D HA -0.085 4.555 4.640 0.000 0.000 0.196 723 D C 2.177 178.490 176.300 0.020 0.000 0.985 723 D CA 1.245 55.267 54.000 0.036 0.000 0.826 723 D CB -0.175 40.655 40.800 0.050 0.000 0.978 723 D HN 0.246 nan 8.370 nan 0.000 0.456 724 I N 1.001 121.582 120.570 0.018 0.000 2.194 724 I HA -0.313 3.857 4.170 0.000 0.000 0.246 724 I C 2.374 178.482 176.117 -0.016 0.000 1.093 724 I CA 1.304 62.594 61.300 -0.017 0.000 1.355 724 I CB -0.327 37.659 38.000 -0.024 0.000 1.046 724 I HN 0.013 nan 8.210 nan 0.000 0.413 725 Q N -0.090 119.711 119.800 0.002 0.000 2.291 725 Q HA -0.179 4.161 4.340 0.000 0.000 0.205 725 Q C 2.072 178.075 176.000 0.005 0.000 0.970 725 Q CA 1.037 56.844 55.803 0.005 0.000 0.876 725 Q CB 0.043 28.788 28.738 0.012 0.000 0.935 725 Q HN 0.426 nan 8.270 nan 0.000 0.455 726 L N -0.525 120.701 121.223 0.005 0.000 2.168 726 L HA 0.166 4.506 4.340 0.000 0.000 0.203 726 L C 2.011 178.876 176.870 -0.008 0.000 1.078 726 L CA 1.479 56.321 54.840 0.004 0.000 0.780 726 L CB -0.596 41.471 42.059 0.013 0.000 0.939 726 L HN 0.043 nan 8.230 nan 0.000 0.451 727 A N 0.171 122.982 122.820 -0.015 0.000 1.908 727 A HA -0.205 4.115 4.320 0.000 0.000 0.218 727 A C 2.370 179.940 177.584 -0.022 0.000 1.181 727 A CA 1.848 53.868 52.037 -0.028 0.000 0.627 727 A CB -0.540 18.434 19.000 -0.044 0.000 0.818 727 A HN 0.526 nan 8.150 nan 0.000 0.445 728 R N -1.192 119.300 120.500 -0.014 0.000 2.119 728 R HA -0.025 4.316 4.340 0.000 0.000 0.222 728 R C 2.429 178.734 176.300 0.009 0.000 1.088 728 R CA 1.072 57.175 56.100 0.007 0.000 0.984 728 R CB -0.313 29.999 30.300 0.020 0.000 0.884 728 R HN 0.585 nan 8.270 nan 0.000 0.447 729 R N 1.483 121.985 120.500 0.004 0.000 2.088 729 R HA -0.115 4.225 4.340 0.000 0.000 0.232 729 R C 2.209 178.510 176.300 0.001 0.000 1.136 729 R CA 1.633 57.736 56.100 0.005 0.000 0.926 729 R CB -0.369 29.934 30.300 0.005 0.000 0.837 729 R HN 0.093 nan 8.270 nan 0.000 0.429 730 I N 0.477 121.043 120.570 -0.006 0.000 2.335 730 I HA -0.265 3.905 4.170 0.000 0.000 0.251 730 I C 2.361 178.475 176.117 -0.005 0.000 1.129 730 I CA 1.321 62.615 61.300 -0.010 0.000 1.402 730 I CB -0.197 37.789 38.000 -0.023 0.000 1.069 730 I HN 0.213 nan 8.210 nan 0.000 0.424 731 R N 0.928 121.427 120.500 -0.002 0.000 2.189 731 R HA 0.060 4.400 4.340 0.000 0.000 0.223 731 R C 0.645 176.955 176.300 0.016 0.000 1.092 731 R CA 0.721 56.826 56.100 0.008 0.000 0.989 731 R CB -0.189 30.122 30.300 0.017 0.000 0.876 731 R HN 0.458 nan 8.270 nan 0.000 0.457 732 G N 0.809 109.618 108.800 0.015 0.000 3.035 732 G HA2 -0.141 3.819 3.960 0.000 0.000 0.674 732 G HA3 -0.141 3.819 3.960 0.000 0.000 0.674 732 G C -0.181 174.731 174.900 0.021 0.000 1.159 732 G CA -0.327 44.782 45.100 0.015 0.000 1.098 732 G HN 0.311 nan 8.290 nan 0.000 0.473 733 E N -0.171 120.041 120.200 0.020 0.000 2.142 733 E HA 0.005 4.355 4.350 0.000 0.000 0.181 733 E C 1.333 177.944 176.600 0.019 0.000 0.916 733 E CA 0.553 56.968 56.400 0.026 0.000 1.337 733 E CB 0.597 30.325 29.700 0.046 0.000 2.627 733 E HN 0.795 nan 8.360 nan 0.000 0.826 734 R N 0.005 120.515 120.500 0.016 0.000 3.200 734 R HA 0.795 5.135 4.340 0.000 0.000 0.099 734 R C -0.491 175.815 176.300 0.010 0.000 0.541 734 R CA -0.321 55.786 56.100 0.012 0.000 0.321 734 R CB 0.325 30.633 30.300 0.013 0.000 0.718 734 R HN 0.113 nan 8.270 nan 0.000 0.319 735 A N 0.000 122.825 122.820 0.009 0.000 2.254 735 A HA 0.000 4.320 4.320 0.000 0.000 0.244 735 A CA 0.000 52.041 52.037 0.007 0.000 0.836 735 A CB 0.000 19.004 19.000 0.006 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486