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 1m1a_1_E DATA FIRST_RESID 638 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 638 P HA 0.000 nan 4.420 nan 0.000 0.216 638 P C 0.000 177.327 177.300 0.045 0.000 1.155 638 P CA 0.000 63.112 63.100 0.020 0.000 0.800 638 P CB 0.000 31.706 31.700 0.010 0.000 0.726 639 H N 1.132 120.150 119.070 -0.086 0.000 2.487 639 H HA 0.509 5.065 4.556 -0.000 0.000 0.333 639 H C -0.464 174.770 175.328 -0.156 0.000 1.114 639 H CA -0.355 55.605 56.048 -0.148 0.000 1.310 639 H CB 1.066 30.706 29.762 -0.204 0.000 1.462 639 H HN 0.155 nan 8.280 nan 0.000 0.516 640 R N 4.471 124.561 120.500 -0.683 0.000 2.512 640 R HA 0.092 4.432 4.340 -0.000 0.000 0.291 640 R C -1.457 174.482 176.300 -0.603 0.000 1.097 640 R CA -0.721 55.089 56.100 -0.484 0.000 0.940 640 R CB 1.186 31.357 30.300 -0.216 0.000 1.198 640 R HN 0.533 nan 8.270 nan 0.000 0.429 641 Y N 1.711 121.796 120.300 -0.358 0.000 2.336 641 Y HA 0.198 4.748 4.550 -0.000 0.000 0.331 641 Y C 1.223 177.048 175.900 -0.126 0.000 1.211 641 Y CA 0.157 58.124 58.100 -0.222 0.000 1.346 641 Y CB 0.656 39.043 38.460 -0.121 0.000 1.271 641 Y HN 0.187 nan 8.280 nan 0.000 0.538 642 R N 4.334 124.890 120.500 0.094 0.000 2.490 642 R HA 0.175 4.514 4.340 -0.000 0.000 0.280 642 R C -2.331 173.993 176.300 0.039 0.000 1.077 642 R CA -1.748 54.376 56.100 0.041 0.000 1.065 642 R CB -0.099 30.221 30.300 0.033 0.000 1.003 642 R HN 0.421 nan 8.270 nan 0.000 0.470 643 P HA -0.141 nan 4.420 nan 0.000 0.255 643 P C 0.451 177.754 177.300 0.005 0.000 1.161 643 P CA 1.070 64.176 63.100 0.010 0.000 0.768 643 P CB 0.541 32.243 31.700 0.004 0.000 0.746 644 G N 2.896 111.694 108.800 -0.003 0.000 2.352 644 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.204 644 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.204 644 G C 1.090 175.975 174.900 -0.024 0.000 1.004 644 G CA 0.316 45.409 45.100 -0.011 0.000 0.648 644 G HN 0.429 nan 8.290 nan 0.000 0.491 645 T N 1.288 115.827 114.554 -0.025 0.000 2.770 645 T HA 0.000 4.350 4.350 -0.000 0.000 0.263 645 T C 2.457 177.081 174.700 -0.127 0.000 1.039 645 T CA 1.961 64.020 62.100 -0.068 0.000 1.142 645 T CB -0.263 68.573 68.868 -0.054 0.000 0.868 645 T HN 0.314 nan 8.240 nan 0.000 0.435 646 V N 1.796 121.641 119.914 -0.116 0.000 2.515 646 V HA -0.074 4.046 4.120 -0.000 0.000 0.250 646 V C 2.870 178.920 176.094 -0.073 0.000 1.058 646 V CA 1.292 63.515 62.300 -0.129 0.000 1.064 646 V CB -1.310 30.469 31.823 -0.073 0.000 0.675 646 V HN 0.503 nan 8.190 nan 0.000 0.461 647 A N 0.457 123.249 122.820 -0.046 0.000 1.851 647 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 647 A C 2.216 179.781 177.584 -0.032 0.000 1.195 647 A CA 2.006 54.026 52.037 -0.029 0.000 0.622 647 A CB -0.653 18.331 19.000 -0.026 0.000 0.831 647 A HN 0.483 nan 8.150 nan 0.000 0.444 648 L N -1.428 119.770 121.223 -0.043 0.000 2.079 648 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 648 L C 2.823 179.660 176.870 -0.056 0.000 1.081 648 L CA 1.618 56.433 54.840 -0.041 0.000 0.752 648 L CB -0.407 41.627 42.059 -0.042 0.000 0.896 648 L HN 0.355 nan 8.230 nan 0.000 0.433 649 R N 0.019 120.468 120.500 -0.085 0.000 2.081 649 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 649 R C 2.234 178.477 176.300 -0.096 0.000 1.131 649 R CA 1.483 57.520 56.100 -0.106 0.000 0.960 649 R CB -0.084 30.125 30.300 -0.151 0.000 0.856 649 R HN 0.411 nan 8.270 nan 0.000 0.436 650 E N 0.032 120.195 120.200 -0.061 0.000 2.077 650 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 650 E C 1.981 178.609 176.600 0.046 0.000 0.989 650 E CA 1.230 57.620 56.400 -0.016 0.000 0.800 650 E CB -0.100 29.665 29.700 0.108 0.000 0.746 650 E HN 0.367 nan 8.360 nan 0.000 0.452 651 I N 0.932 121.524 120.570 0.037 0.000 2.163 651 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 651 I C 2.478 178.603 176.117 0.012 0.000 1.085 651 I CA 1.292 62.618 61.300 0.044 0.000 1.347 651 I CB -0.225 37.781 38.000 0.010 0.000 1.044 651 I HN 0.043 nan 8.210 nan 0.000 0.408 652 R N -0.023 120.458 120.500 -0.031 0.000 2.092 652 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 652 R C 2.446 178.696 176.300 -0.082 0.000 1.119 652 R CA 0.947 57.018 56.100 -0.047 0.000 0.970 652 R CB -0.360 29.906 30.300 -0.056 0.000 0.864 652 R HN 0.343 nan 8.270 nan 0.000 0.440 653 R N 0.297 120.704 120.500 -0.155 0.000 2.062 653 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 653 R C 1.577 177.698 176.300 -0.299 0.000 1.136 653 R CA 1.638 57.564 56.100 -0.290 0.000 0.948 653 R CB -0.208 29.797 30.300 -0.491 0.000 0.845 653 R HN 0.217 nan 8.270 nan 0.000 0.430 654 Y N 0.731 121.013 120.300 -0.030 0.000 2.509 654 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 654 Y C 2.134 178.021 175.900 -0.021 0.000 1.133 654 Y CA 0.780 58.864 58.100 -0.026 0.000 1.283 654 Y CB -0.004 38.436 38.460 -0.032 0.000 1.001 654 Y HN 0.203 nan 8.280 nan 0.000 0.555 655 Q N -0.300 119.550 119.800 0.083 0.000 2.424 655 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 655 Q C 1.862 177.876 176.000 0.023 0.000 0.933 655 Q CA 0.436 56.270 55.803 0.051 0.000 0.929 655 Q CB 0.165 28.922 28.738 0.031 0.000 1.037 655 Q HN 0.370 nan 8.270 nan 0.000 0.511 656 K N 0.634 121.035 120.400 0.001 0.000 2.379 656 K HA 0.017 4.337 4.320 -0.000 0.000 0.194 656 K C 0.267 176.865 176.600 -0.004 0.000 1.031 656 K CA 0.273 56.552 56.287 -0.013 0.000 1.037 656 K CB 0.526 33.002 32.500 -0.040 0.000 0.824 656 K HN 0.084 nan 8.250 nan 0.000 0.516 657 S N -1.371 114.339 115.700 0.017 0.000 2.726 657 S HA 0.249 4.719 4.470 -0.000 0.000 0.308 657 S C 0.536 175.164 174.600 0.046 0.000 1.115 657 S CA -0.436 57.781 58.200 0.029 0.000 0.965 657 S CB 1.531 64.751 63.200 0.033 0.000 1.145 657 S HN 0.135 nan 8.310 nan 0.000 0.532 658 T N -2.988 111.588 114.554 0.037 0.000 3.043 658 T HA 0.257 4.606 4.350 -0.000 0.000 0.272 658 T C 0.027 174.742 174.700 0.025 0.000 0.990 658 T CA -0.328 61.789 62.100 0.028 0.000 0.897 658 T CB -0.697 68.181 68.868 0.016 0.000 1.111 658 T HN 0.805 nan 8.240 nan 0.000 0.529 659 E N 2.228 122.450 120.200 0.038 0.000 2.442 659 E HA 0.295 4.645 4.350 -0.000 0.000 0.262 659 E C -0.362 176.245 176.600 0.012 0.000 1.004 659 E CA -0.430 55.988 56.400 0.030 0.000 0.928 659 E CB 0.442 30.175 29.700 0.056 0.000 0.937 659 E HN 0.365 nan 8.360 nan 0.000 0.446 660 L N 3.231 124.443 121.223 -0.019 0.000 2.456 660 L HA -0.040 4.299 4.340 -0.000 0.000 0.272 660 L C 1.004 177.843 176.870 -0.052 0.000 1.189 660 L CA -0.026 54.780 54.840 -0.056 0.000 0.846 660 L CB 0.303 42.304 42.059 -0.096 0.000 1.111 660 L HN 0.661 nan 8.230 nan 0.000 0.475 661 L N 4.103 125.280 121.223 -0.077 0.000 2.585 661 L HA 0.258 4.597 4.340 -0.000 0.000 0.226 661 L C 0.392 177.215 176.870 -0.078 0.000 1.113 661 L CA 0.156 54.937 54.840 -0.098 0.000 0.876 661 L CB 0.061 42.019 42.059 -0.169 0.000 1.072 661 L HN 0.490 nan 8.230 nan 0.000 0.468 662 I N 0.283 120.813 120.570 -0.066 0.000 2.392 662 I HA 0.245 4.415 4.170 -0.000 0.000 0.295 662 I C 0.271 176.384 176.117 -0.006 0.000 0.985 662 I CA -0.902 60.385 61.300 -0.022 0.000 1.221 662 I CB 1.178 39.176 38.000 -0.004 0.000 1.366 662 I HN 0.012 nan 8.210 nan 0.000 0.467 663 R N 4.762 125.279 120.500 0.029 0.000 2.640 663 R HA 0.025 4.365 4.340 -0.000 0.000 0.270 663 R C 0.925 177.265 176.300 0.067 0.000 1.024 663 R CA -0.137 55.985 56.100 0.037 0.000 1.085 663 R CB 0.339 30.663 30.300 0.040 0.000 0.963 663 R HN 0.514 nan 8.270 nan 0.000 0.426 664 K N 1.982 122.412 120.400 0.050 0.000 1.973 664 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 664 K C 1.915 178.581 176.600 0.109 0.000 1.047 664 K CA 0.945 57.276 56.287 0.074 0.000 0.937 664 K CB -0.609 31.916 32.500 0.041 0.000 0.721 664 K HN 0.302 nan 8.250 nan 0.000 0.440 665 L N 2.022 123.282 121.223 0.062 0.000 1.978 665 L HA -0.164 4.176 4.340 -0.000 0.000 0.218 665 L C -1.010 175.882 176.870 0.037 0.000 1.075 665 L CA 2.110 56.975 54.840 0.041 0.000 0.767 665 L CB -1.630 40.444 42.059 0.024 0.000 0.890 665 L HN 0.092 nan 8.230 nan 0.000 0.434 666 P HA -0.242 nan 4.420 nan 0.000 0.215 666 P C 1.787 179.101 177.300 0.024 0.000 1.157 666 P CA 1.674 64.791 63.100 0.029 0.000 0.874 666 P CB -0.300 31.429 31.700 0.049 0.000 0.790 667 F N 0.454 120.384 119.950 -0.033 0.000 2.120 667 F HA -0.247 4.280 4.527 -0.000 0.000 0.300 667 F C 2.494 178.251 175.800 -0.071 0.000 1.095 667 F CA 1.807 59.782 58.000 -0.042 0.000 1.249 667 F CB -0.802 38.177 39.000 -0.035 0.000 0.995 667 F HN -0.106 nan 8.300 nan 0.000 0.480 668 Q N 0.087 119.878 119.800 -0.015 0.000 2.084 668 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 668 Q C 2.424 178.292 176.000 -0.220 0.000 0.978 668 Q CA 1.797 57.521 55.803 -0.132 0.000 0.844 668 Q CB -0.155 28.561 28.738 -0.036 0.000 0.898 668 Q HN 0.393 nan 8.270 nan 0.000 0.426 669 R N -0.099 120.313 120.500 -0.145 0.000 2.083 669 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 669 R C 2.421 178.609 176.300 -0.186 0.000 1.137 669 R CA 1.383 57.405 56.100 -0.131 0.000 0.951 669 R CB -0.550 29.702 30.300 -0.079 0.000 0.851 669 R HN 0.287 nan 8.270 nan 0.000 0.434 670 L N 0.893 121.971 121.223 -0.242 0.000 2.042 670 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 670 L C 2.079 178.747 176.870 -0.337 0.000 1.076 670 L CA 1.608 56.280 54.840 -0.280 0.000 0.749 670 L CB -0.306 41.552 42.059 -0.335 0.000 0.893 670 L HN -0.074 nan 8.230 nan 0.000 0.432 671 V N 0.302 119.927 119.914 -0.482 0.000 2.261 671 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 671 V C 2.783 178.696 176.094 -0.301 0.000 1.047 671 V CA 2.023 64.057 62.300 -0.444 0.000 1.015 671 V CB -0.803 30.669 31.823 -0.586 0.000 0.642 671 V HN 0.479 nan 8.190 nan 0.000 0.446 672 R N 0.255 120.573 120.500 -0.304 0.000 2.105 672 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 672 R C 2.132 178.412 176.300 -0.034 0.000 1.135 672 R CA 1.695 57.737 56.100 -0.097 0.000 0.967 672 R CB -0.826 29.444 30.300 -0.050 0.000 0.861 672 R HN 0.697 nan 8.270 nan 0.000 0.442 673 E N 1.105 121.249 120.200 -0.092 0.000 2.023 673 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 673 E C 2.132 178.675 176.600 -0.095 0.000 1.003 673 E CA 1.173 57.523 56.400 -0.082 0.000 0.809 673 E CB -0.067 29.573 29.700 -0.099 0.000 0.755 673 E HN 0.273 nan 8.360 nan 0.000 0.449 674 I N 0.961 121.463 120.570 -0.114 0.000 2.208 674 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 674 I C 2.595 178.648 176.117 -0.105 0.000 1.097 674 I CA 1.139 62.353 61.300 -0.144 0.000 1.363 674 I CB -0.331 37.614 38.000 -0.092 0.000 1.051 674 I HN 0.202 nan 8.210 nan 0.000 0.413 675 A N -0.209 122.659 122.820 0.080 0.000 1.969 675 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 675 A C 2.287 179.967 177.584 0.161 0.000 1.169 675 A CA 1.561 53.755 52.037 0.263 0.000 0.635 675 A CB -0.617 18.669 19.000 0.477 0.000 0.810 675 A HN 0.498 nan 8.150 nan 0.000 0.445 676 Q N -0.456 119.387 119.800 0.072 0.000 2.226 676 Q HA -0.192 4.147 4.340 -0.000 0.000 0.204 676 Q C 0.773 176.761 176.000 -0.020 0.000 0.975 676 Q CA 1.507 57.333 55.803 0.038 0.000 0.866 676 Q CB -0.066 28.681 28.738 0.015 0.000 0.915 676 Q HN 0.566 nan 8.270 nan 0.000 0.440 677 D N -0.810 119.514 120.400 -0.127 0.000 2.312 677 D HA -0.090 4.550 4.640 -0.000 0.000 0.211 677 D C 0.849 177.014 176.300 -0.225 0.000 0.964 677 D CA 0.732 54.597 54.000 -0.225 0.000 0.877 677 D CB 0.116 40.703 40.800 -0.355 0.000 0.924 677 D HN 0.273 nan 8.370 nan 0.000 0.515 678 F N 0.142 120.096 119.950 0.008 0.000 2.383 678 F HA 0.231 4.758 4.527 0.000 0.000 0.287 678 F C 1.205 177.003 175.800 -0.003 0.000 1.069 678 F CA 0.368 58.370 58.000 0.002 0.000 1.402 678 F CB 0.384 39.387 39.000 0.005 0.000 1.116 678 F HN -0.343 nan 8.300 nan 0.000 0.549 679 K N 0.402 120.919 120.400 0.195 0.000 2.525 679 K HA 0.275 4.595 4.320 -0.000 0.000 0.254 679 K C -0.533 176.104 176.600 0.061 0.000 0.934 679 K CA -0.202 56.143 56.287 0.097 0.000 0.802 679 K CB 1.848 34.389 32.500 0.069 0.000 1.295 679 K HN 0.169 nan 8.250 nan 0.000 0.433 680 T N -0.549 114.026 114.554 0.035 0.000 2.847 680 T HA 0.334 4.684 4.350 -0.000 0.000 0.279 680 T C -0.542 174.167 174.700 0.015 0.000 0.984 680 T CA -0.287 61.827 62.100 0.024 0.000 0.988 680 T CB 0.405 69.282 68.868 0.015 0.000 1.040 680 T HN 0.621 nan 8.240 nan 0.000 0.528 681 D N 0.501 120.911 120.400 0.016 0.000 3.617 681 D HA -0.129 4.511 4.640 -0.000 0.000 0.226 681 D C -0.899 175.395 176.300 -0.009 0.000 1.125 681 D CA 0.606 54.611 54.000 0.008 0.000 1.083 681 D CB -1.075 39.726 40.800 0.001 0.000 0.833 681 D HN 0.599 nan 8.370 nan 0.000 0.399 682 L N 0.971 122.189 121.223 -0.008 0.000 2.482 682 L HA 0.476 4.816 4.340 -0.000 0.000 0.263 682 L C 0.286 177.117 176.870 -0.065 0.000 0.957 682 L CA -0.917 53.874 54.840 -0.082 0.000 0.836 682 L CB 1.936 43.912 42.059 -0.139 0.000 1.324 682 L HN 0.083 nan 8.230 nan 0.000 0.406 683 R N 1.870 122.299 120.500 -0.119 0.000 2.856 683 R HA 0.769 5.109 4.340 -0.000 0.000 0.258 683 R C -1.522 174.693 176.300 -0.141 0.000 1.066 683 R CA -0.611 55.483 56.100 -0.009 0.000 1.045 683 R CB 1.411 31.723 30.300 0.019 0.000 1.178 683 R HN 0.158 nan 8.270 nan 0.000 0.499 684 F N 0.142 120.102 119.950 0.017 0.000 2.551 684 F HA 0.326 4.853 4.527 -0.000 0.000 0.316 684 F C 0.265 176.079 175.800 0.023 0.000 1.089 684 F CA -0.837 57.176 58.000 0.022 0.000 0.915 684 F CB 2.204 41.221 39.000 0.028 0.000 1.186 684 F HN 0.264 nan 8.300 nan 0.000 0.456 685 Q N 0.808 120.721 119.800 0.188 0.000 2.352 685 Q HA 0.123 4.463 4.340 -0.000 0.000 0.260 685 Q C 1.201 177.293 176.000 0.153 0.000 0.976 685 Q CA 0.223 56.101 55.803 0.125 0.000 0.881 685 Q CB 1.272 30.061 28.738 0.085 0.000 1.235 685 Q HN 0.892 nan 8.270 nan 0.000 0.419 686 S N 0.412 116.175 115.700 0.106 0.000 2.382 686 S HA -0.211 4.259 4.470 -0.000 0.000 0.228 686 S C 1.888 176.539 174.600 0.084 0.000 1.027 686 S CA 1.517 59.771 58.200 0.090 0.000 0.991 686 S CB -0.355 62.882 63.200 0.062 0.000 0.823 686 S HN 0.717 nan 8.310 nan 0.000 0.469 687 S N 2.647 118.392 115.700 0.074 0.000 2.419 687 S HA 0.066 4.536 4.470 -0.000 0.000 0.233 687 S C 2.068 176.718 174.600 0.085 0.000 1.016 687 S CA 0.856 59.094 58.200 0.064 0.000 0.974 687 S CB -0.997 62.232 63.200 0.049 0.000 0.786 687 S HN 0.844 nan 8.310 nan 0.000 0.492 688 A N 1.687 124.581 122.820 0.123 0.000 1.883 688 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 688 A C 2.437 180.119 177.584 0.164 0.000 1.186 688 A CA 1.862 54.002 52.037 0.171 0.000 0.624 688 A CB -1.205 17.962 19.000 0.278 0.000 0.822 688 A HN 0.482 nan 8.150 nan 0.000 0.444 689 V N -0.428 119.565 119.914 0.132 0.000 2.358 689 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 689 V C 2.637 178.806 176.094 0.124 0.000 1.047 689 V CA 1.985 64.339 62.300 0.090 0.000 1.035 689 V CB -0.697 31.143 31.823 0.029 0.000 0.658 689 V HN 0.472 nan 8.190 nan 0.000 0.452 690 M N 0.296 119.940 119.600 0.073 0.000 2.080 690 M HA -0.135 4.345 4.480 -0.000 0.000 0.260 690 M C 2.365 178.673 176.300 0.013 0.000 1.068 690 M CA 2.152 57.466 55.300 0.023 0.000 1.109 690 M CB -1.687 30.924 32.600 0.019 0.000 1.342 690 M HN 0.369 nan 8.290 nan 0.000 0.405 691 A N -0.176 122.671 122.820 0.046 0.000 1.883 691 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 691 A C 2.358 179.974 177.584 0.053 0.000 1.186 691 A CA 1.600 53.662 52.037 0.043 0.000 0.624 691 A CB -1.035 18.000 19.000 0.058 0.000 0.822 691 A HN 0.481 nan 8.150 nan 0.000 0.444 692 L N -1.071 120.217 121.223 0.108 0.000 2.042 692 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 692 L C 2.926 179.866 176.870 0.117 0.000 1.076 692 L CA 1.909 56.850 54.840 0.169 0.000 0.749 692 L CB -0.474 41.742 42.059 0.262 0.000 0.893 692 L HN 0.555 nan 8.230 nan 0.000 0.432 693 Q N -0.397 119.354 119.800 -0.082 0.000 2.124 693 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 693 Q C 2.150 177.967 176.000 -0.304 0.000 0.977 693 Q CA 1.232 56.648 55.803 -0.644 0.000 0.850 693 Q CB 0.169 28.339 28.738 -0.946 0.000 0.901 693 Q HN 0.404 nan 8.270 nan 0.000 0.429 694 E N -0.110 120.005 120.200 -0.142 0.000 2.072 694 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 694 E C 1.782 178.367 176.600 -0.025 0.000 0.985 694 E CA 1.091 57.447 56.400 -0.073 0.000 0.801 694 E CB -0.114 29.564 29.700 -0.036 0.000 0.750 694 E HN 0.423 nan 8.360 nan 0.000 0.452 695 A N 0.814 123.636 122.820 0.002 0.000 1.929 695 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 695 A C 2.470 180.098 177.584 0.074 0.000 1.176 695 A CA 1.544 53.605 52.037 0.040 0.000 0.628 695 A CB -0.321 18.704 19.000 0.042 0.000 0.816 695 A HN 0.161 nan 8.150 nan 0.000 0.444 696 S N 0.054 115.791 115.700 0.063 0.000 2.368 696 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 696 S C 1.814 176.486 174.600 0.120 0.000 1.029 696 S CA 1.451 59.724 58.200 0.122 0.000 0.988 696 S CB -0.306 63.005 63.200 0.184 0.000 0.838 696 S HN 0.697 nan 8.310 nan 0.000 0.462 697 E N 1.408 121.616 120.200 0.012 0.000 2.106 697 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 697 E C 2.353 178.977 176.600 0.039 0.000 0.984 697 E CA 0.914 57.321 56.400 0.011 0.000 0.806 697 E CB -0.243 29.421 29.700 -0.059 0.000 0.750 697 E HN 0.508 nan 8.360 nan 0.000 0.458 698 A N 0.930 123.776 122.820 0.043 0.000 1.969 698 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 698 A C 2.005 179.623 177.584 0.057 0.000 1.169 698 A CA 1.156 53.219 52.037 0.044 0.000 0.635 698 A CB -0.636 18.389 19.000 0.042 0.000 0.810 698 A HN 0.398 nan 8.150 nan 0.000 0.445 699 Y N 0.493 120.784 120.300 -0.016 0.000 2.163 699 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 699 Y C 1.881 177.745 175.900 -0.060 0.000 1.136 699 Y CA 1.841 59.923 58.100 -0.029 0.000 1.147 699 Y CB -0.300 38.147 38.460 -0.022 0.000 0.987 699 Y HN 0.190 nan 8.280 nan 0.000 0.509 700 L N -0.977 120.184 121.223 -0.102 0.000 2.093 700 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 700 L C 2.357 179.106 176.870 -0.202 0.000 1.085 700 L CA 0.928 55.608 54.840 -0.266 0.000 0.755 700 L CB -0.672 41.367 42.059 -0.034 0.000 0.904 700 L HN 0.156 nan 8.230 nan 0.000 0.435 701 V N 0.063 119.969 119.914 -0.013 0.000 2.358 701 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 701 V C 2.723 178.819 176.094 0.003 0.000 1.047 701 V CA 1.826 64.178 62.300 0.088 0.000 1.035 701 V CB -0.665 31.195 31.823 0.062 0.000 0.658 701 V HN 0.473 nan 8.190 nan 0.000 0.452 702 A N -0.312 122.451 122.820 -0.095 0.000 1.930 702 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 702 A C 2.126 179.595 177.584 -0.191 0.000 1.175 702 A CA 1.869 53.838 52.037 -0.112 0.000 0.627 702 A CB -0.531 18.407 19.000 -0.104 0.000 0.815 702 A HN 0.461 nan 8.150 nan 0.000 0.443 703 L N -1.602 119.386 121.223 -0.391 0.000 2.083 703 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 703 L C 2.022 178.707 176.870 -0.308 0.000 1.083 703 L CA 1.820 56.387 54.840 -0.455 0.000 0.752 703 L CB -0.737 40.868 42.059 -0.756 0.000 0.899 703 L HN 0.310 nan 8.230 nan 0.000 0.433 704 F N 0.405 120.275 119.950 -0.134 0.000 2.186 704 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 704 F C 2.462 178.224 175.800 -0.063 0.000 1.090 704 F CA 1.403 59.353 58.000 -0.082 0.000 1.307 704 F CB -0.644 38.316 39.000 -0.068 0.000 1.019 704 F HN 0.211 nan 8.300 nan 0.000 0.489 705 E N 0.109 120.366 120.200 0.096 0.000 2.038 705 E HA -0.221 4.128 4.350 -0.000 0.000 0.195 705 E C 1.887 178.499 176.600 0.020 0.000 1.000 705 E CA 1.652 58.080 56.400 0.047 0.000 0.803 705 E CB -0.135 29.573 29.700 0.013 0.000 0.750 705 E HN 0.254 nan 8.360 nan 0.000 0.448 706 D N -0.382 120.006 120.400 -0.020 0.000 2.097 706 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 706 D C 1.984 178.276 176.300 -0.013 0.000 0.989 706 D CA 1.416 55.397 54.000 -0.032 0.000 0.827 706 D CB -0.604 40.156 40.800 -0.066 0.000 0.966 706 D HN 0.119 nan 8.370 nan 0.000 0.456 707 T N 0.715 115.268 114.554 -0.003 0.000 2.720 707 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 707 T C 1.725 176.460 174.700 0.058 0.000 1.037 707 T CA 1.347 63.466 62.100 0.031 0.000 1.144 707 T CB -0.313 68.599 68.868 0.074 0.000 0.864 707 T HN 0.063 nan 8.240 nan 0.000 0.444 708 N N 0.884 119.627 118.700 0.072 0.000 2.166 708 N HA 0.025 4.765 4.740 -0.000 0.000 0.186 708 N C 1.700 177.236 175.510 0.044 0.000 1.019 708 N CA 0.897 53.983 53.050 0.059 0.000 0.856 708 N CB -0.457 38.063 38.487 0.055 0.000 0.993 708 N HN 0.352 nan 8.380 nan 0.000 0.426 709 L N -0.629 120.613 121.223 0.031 0.000 2.141 709 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 709 L C 2.275 179.170 176.870 0.042 0.000 1.094 709 L CA 0.676 55.532 54.840 0.027 0.000 0.763 709 L CB -0.359 41.699 42.059 -0.001 0.000 0.908 709 L HN 0.299 nan 8.230 nan 0.000 0.437 710 C N -0.510 118.808 119.300 0.030 0.000 2.446 710 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 710 C C 3.113 178.159 174.990 0.093 0.000 1.275 710 C CA 0.678 59.723 59.018 0.046 0.000 1.727 710 C CB -0.895 26.856 27.740 0.018 0.000 2.010 710 C HN 0.611 nan 8.230 nan 0.000 0.486 711 A N 0.600 123.462 122.820 0.070 0.000 1.873 711 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 711 A C 1.988 179.613 177.584 0.067 0.000 1.186 711 A CA 1.475 53.550 52.037 0.062 0.000 0.616 711 A CB -0.634 18.395 19.000 0.048 0.000 0.823 711 A HN 0.568 nan 8.150 nan 0.000 0.442 712 I N -1.051 119.560 120.570 0.067 0.000 2.335 712 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 712 I C 2.431 178.602 176.117 0.091 0.000 1.129 712 I CA 1.729 63.066 61.300 0.062 0.000 1.402 712 I CB -0.419 37.614 38.000 0.055 0.000 1.069 712 I HN 0.529 nan 8.210 nan 0.000 0.424 713 H N 1.174 120.248 119.070 0.007 0.000 2.387 713 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 713 H C 1.929 177.260 175.328 0.005 0.000 1.090 713 H CA 1.501 57.553 56.048 0.006 0.000 1.332 713 H CB 0.126 29.891 29.762 0.006 0.000 1.386 713 H HN 0.292 nan 8.280 nan 0.000 0.516 714 A N -0.201 122.647 122.820 0.047 0.000 2.327 714 A HA 0.195 4.515 4.320 -0.000 0.000 0.228 714 A C 0.754 178.322 177.584 -0.027 0.000 1.275 714 A CA 0.363 52.387 52.037 -0.021 0.000 0.875 714 A CB -0.333 18.684 19.000 0.029 0.000 0.925 714 A HN 0.539 nan 8.150 nan 0.000 0.493 715 K N -1.493 118.892 120.400 -0.025 0.000 3.281 715 K HA -0.173 4.147 4.320 -0.000 0.000 0.295 715 K C 0.152 176.750 176.600 -0.003 0.000 1.233 715 K CA 1.105 57.381 56.287 -0.018 0.000 0.866 715 K CB -1.151 31.330 32.500 -0.032 0.000 1.265 715 K HN 0.673 nan 8.250 nan 0.000 0.482 716 R N -0.465 120.041 120.500 0.009 0.000 2.782 716 R HA 0.461 4.801 4.340 -0.000 0.000 0.258 716 R C 1.181 177.490 176.300 0.015 0.000 1.055 716 R CA -0.002 56.105 56.100 0.012 0.000 1.065 716 R CB 1.215 31.525 30.300 0.017 0.000 1.172 716 R HN 0.056 nan 8.270 nan 0.000 0.510 717 V N -3.503 116.418 119.914 0.011 0.000 3.398 717 V HA 0.237 4.357 4.120 -0.000 0.000 0.298 717 V C 0.055 176.153 176.094 0.007 0.000 1.496 717 V CA -0.133 62.173 62.300 0.009 0.000 1.044 717 V CB 1.127 32.952 31.823 0.004 0.000 0.880 717 V HN 0.550 nan 8.190 nan 0.000 0.443 718 T N 4.938 119.498 114.554 0.010 0.000 2.743 718 T HA 0.661 5.011 4.350 -0.000 0.000 0.292 718 T C 0.083 174.795 174.700 0.021 0.000 0.972 718 T CA -0.105 62.001 62.100 0.009 0.000 0.967 718 T CB 1.265 70.138 68.868 0.007 0.000 0.926 718 T HN 0.557 nan 8.240 nan 0.000 0.459 719 I N 1.562 122.148 120.570 0.026 0.000 2.696 719 I HA 0.577 4.747 4.170 -0.000 0.000 0.284 719 I C -0.207 175.941 176.117 0.052 0.000 1.129 719 I CA -0.381 60.949 61.300 0.051 0.000 1.410 719 I CB 0.426 38.477 38.000 0.085 0.000 1.399 719 I HN 0.491 nan 8.210 nan 0.000 0.579 720 M N 4.365 123.998 119.600 0.056 0.000 2.631 720 M HA 0.402 4.882 4.480 -0.000 0.000 0.288 720 M C -2.112 174.219 176.300 0.050 0.000 1.260 720 M CA -1.443 53.886 55.300 0.048 0.000 0.842 720 M CB 1.963 34.584 32.600 0.035 0.000 1.743 720 M HN 0.219 nan 8.290 nan 0.000 0.461 721 P HA -0.217 nan 4.420 nan 0.000 0.216 721 P C 0.964 178.281 177.300 0.028 0.000 1.150 721 P CA 1.418 64.540 63.100 0.036 0.000 0.843 721 P CB -0.086 31.632 31.700 0.031 0.000 0.787 722 K N -0.563 119.853 120.400 0.027 0.000 2.211 722 K HA -0.154 4.165 4.320 -0.000 0.000 0.203 722 K C 1.094 177.709 176.600 0.025 0.000 1.050 722 K CA 1.638 57.939 56.287 0.024 0.000 0.945 722 K CB -0.771 31.744 32.500 0.025 0.000 0.732 722 K HN 0.119 nan 8.250 nan 0.000 0.451 723 D N 1.487 121.906 120.400 0.031 0.000 2.123 723 D HA -0.025 4.615 4.640 -0.000 0.000 0.200 723 D C 2.199 178.508 176.300 0.015 0.000 0.976 723 D CA 0.968 54.986 54.000 0.031 0.000 0.831 723 D CB -0.079 40.749 40.800 0.046 0.000 0.974 723 D HN 0.269 nan 8.370 nan 0.000 0.469 724 I N 0.974 121.553 120.570 0.015 0.000 2.226 724 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 724 I C 2.474 178.580 176.117 -0.018 0.000 1.100 724 I CA 1.043 62.333 61.300 -0.017 0.000 1.374 724 I CB -0.195 37.793 38.000 -0.021 0.000 1.057 724 I HN -0.051 nan 8.210 nan 0.000 0.413 725 Q N 0.222 120.021 119.800 -0.001 0.000 2.096 725 Q HA -0.253 4.086 4.340 -0.000 0.000 0.204 725 Q C 2.243 178.242 176.000 -0.001 0.000 0.982 725 Q CA 1.637 57.441 55.803 0.002 0.000 0.850 725 Q CB -0.224 28.519 28.738 0.009 0.000 0.901 725 Q HN 0.378 nan 8.270 nan 0.000 0.422 726 L N 0.233 121.455 121.223 -0.001 0.000 2.056 726 L HA -0.073 4.266 4.340 -0.000 0.000 0.207 726 L C 2.071 178.930 176.870 -0.018 0.000 1.078 726 L CA 1.981 56.818 54.840 -0.006 0.000 0.749 726 L CB -0.720 41.339 42.059 -0.001 0.000 0.901 726 L HN 0.130 nan 8.230 nan 0.000 0.433 727 A N -0.336 122.469 122.820 -0.025 0.000 1.902 727 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 727 A C 2.419 179.983 177.584 -0.032 0.000 1.181 727 A CA 1.653 53.667 52.037 -0.039 0.000 0.623 727 A CB -0.539 18.427 19.000 -0.056 0.000 0.818 727 A HN 0.489 nan 8.150 nan 0.000 0.443 728 R N -1.032 119.454 120.500 -0.024 0.000 2.115 728 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 728 R C 2.383 178.685 176.300 0.003 0.000 1.111 728 R CA 1.385 57.483 56.100 -0.003 0.000 0.976 728 R CB -0.270 30.037 30.300 0.011 0.000 0.870 728 R HN 0.517 nan 8.270 nan 0.000 0.445 729 R N 1.727 122.226 120.500 -0.002 0.000 2.073 729 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 729 R C 1.847 178.145 176.300 -0.003 0.000 1.134 729 R CA 1.593 57.693 56.100 -0.000 0.000 0.952 729 R CB -0.681 29.618 30.300 -0.001 0.000 0.850 729 R HN 0.194 nan 8.270 nan 0.000 0.433 730 I N 0.386 120.949 120.570 -0.011 0.000 2.546 730 I HA -0.119 4.051 4.170 -0.000 0.000 0.255 730 I C 2.120 178.231 176.117 -0.010 0.000 1.163 730 I CA 0.975 62.266 61.300 -0.015 0.000 1.457 730 I CB -0.219 37.764 38.000 -0.027 0.000 1.092 730 I HN 0.153 nan 8.210 nan 0.000 0.434 731 R N 0.946 121.442 120.500 -0.007 0.000 2.235 731 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 731 R C 1.407 177.714 176.300 0.011 0.000 1.059 731 R CA 0.831 56.932 56.100 0.002 0.000 0.997 731 R CB -0.202 30.104 30.300 0.010 0.000 0.884 731 R HN 0.509 nan 8.270 nan 0.000 0.462 732 G N 1.144 109.950 108.800 0.009 0.000 2.137 732 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.237 732 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.237 732 G C 0.454 175.364 174.900 0.016 0.000 1.002 732 G CA 0.440 45.546 45.100 0.010 0.000 0.702 732 G HN 0.428 nan 8.290 nan 0.000 0.515 733 E N -0.557 119.658 120.200 0.025 0.000 2.075 733 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 733 E C 2.588 179.201 176.600 0.021 0.000 0.969 733 E CA 1.118 57.537 56.400 0.032 0.000 0.815 733 E CB 0.046 29.784 29.700 0.063 0.000 0.776 733 E HN 0.763 nan 8.360 nan 0.000 0.457 734 R N 0.815 121.326 120.500 0.019 0.000 2.013 734 R HA 0.481 4.821 4.340 -0.000 0.000 0.198 734 R C 0.808 177.114 176.300 0.010 0.000 1.407 734 R CA 0.489 56.597 56.100 0.014 0.000 1.140 734 R CB -0.335 29.974 30.300 0.014 0.000 1.011 734 R HN 0.012 nan 8.270 nan 0.000 0.472 735 A N 0.000 122.825 122.820 0.008 0.000 2.254 735 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 735 A CA 0.000 52.040 52.037 0.006 0.000 0.836 735 A CB 0.000 19.003 19.000 0.005 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486