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 2nqb_1_E DATA FIRST_RESID 638 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVGLFEDT 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 0.000 177.304 177.300 0.006 0.000 1.155 638 P CA 0.000 63.105 63.100 0.008 0.000 0.800 638 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 639 H N 3.102 122.122 119.070 -0.083 0.000 2.487 639 H HA 0.696 5.252 4.556 -0.000 0.000 0.333 639 H C -0.705 174.524 175.328 -0.166 0.000 1.114 639 H CA -0.238 55.726 56.048 -0.140 0.000 1.310 639 H CB 1.735 31.391 29.762 -0.178 0.000 1.462 639 H HN 0.465 nan 8.280 nan 0.000 0.516 640 R N 4.880 124.930 120.500 -0.751 0.000 2.522 640 R HA 0.189 4.529 4.340 -0.000 0.000 0.283 640 R C -1.502 174.473 176.300 -0.541 0.000 1.074 640 R CA -0.594 55.251 56.100 -0.425 0.000 0.925 640 R CB 1.038 31.224 30.300 -0.190 0.000 1.205 640 R HN 0.518 nan 8.270 nan 0.000 0.436 641 Y N 2.481 122.720 120.300 -0.101 0.000 2.336 641 Y HA 0.246 4.795 4.550 -0.000 0.000 0.331 641 Y C 0.933 176.804 175.900 -0.048 0.000 1.211 641 Y CA -0.026 58.052 58.100 -0.038 0.000 1.346 641 Y CB 0.821 39.317 38.460 0.060 0.000 1.271 641 Y HN 0.312 nan 8.280 nan 0.000 0.538 642 R N 3.866 124.444 120.500 0.130 0.000 2.594 642 R HA 0.154 4.494 4.340 -0.000 0.000 0.272 642 R C -2.365 173.976 176.300 0.069 0.000 1.074 642 R CA -1.735 54.402 56.100 0.061 0.000 1.105 642 R CB -0.237 30.088 30.300 0.041 0.000 1.008 642 R HN 0.403 nan 8.270 nan 0.000 0.472 643 P HA -0.079 nan 4.420 nan 0.000 0.263 643 P C 0.457 177.771 177.300 0.023 0.000 1.195 643 P CA 0.777 63.896 63.100 0.030 0.000 0.762 643 P CB 0.828 32.538 31.700 0.017 0.000 0.799 644 G N 2.749 111.558 108.800 0.016 0.000 2.259 644 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 644 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 644 G C 1.129 176.025 174.900 -0.006 0.000 1.001 644 G CA 0.389 45.491 45.100 0.003 0.000 0.627 644 G HN 0.453 nan 8.290 nan 0.000 0.501 645 T N 0.953 115.508 114.554 0.002 0.000 2.812 645 T HA 0.035 4.385 4.350 -0.000 0.000 0.264 645 T C 2.488 177.125 174.700 -0.105 0.000 1.042 645 T CA 1.919 63.998 62.100 -0.035 0.000 1.140 645 T CB -0.124 68.751 68.868 0.011 0.000 0.870 645 T HN 0.309 nan 8.240 nan 0.000 0.445 646 V N 1.651 121.512 119.914 -0.089 0.000 2.548 646 V HA -0.030 4.090 4.120 -0.000 0.000 0.249 646 V C 2.855 178.913 176.094 -0.060 0.000 1.055 646 V CA 1.299 63.533 62.300 -0.111 0.000 1.065 646 V CB -1.166 30.628 31.823 -0.049 0.000 0.681 646 V HN 0.479 nan 8.190 nan 0.000 0.462 647 A N 0.224 123.025 122.820 -0.031 0.000 1.908 647 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 647 A C 2.231 179.802 177.584 -0.023 0.000 1.181 647 A CA 1.836 53.862 52.037 -0.017 0.000 0.627 647 A CB -0.553 18.437 19.000 -0.016 0.000 0.818 647 A HN 0.492 nan 8.150 nan 0.000 0.445 648 L N -1.223 119.979 121.223 -0.036 0.000 2.046 648 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 648 L C 2.808 179.646 176.870 -0.054 0.000 1.077 648 L CA 1.712 56.529 54.840 -0.038 0.000 0.747 648 L CB -0.448 41.588 42.059 -0.039 0.000 0.896 648 L HN 0.459 nan 8.230 nan 0.000 0.432 649 R N 0.344 120.794 120.500 -0.084 0.000 2.096 649 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 649 R C 2.063 178.300 176.300 -0.104 0.000 1.127 649 R CA 1.504 57.539 56.100 -0.109 0.000 0.968 649 R CB -0.017 30.189 30.300 -0.157 0.000 0.861 649 R HN 0.435 nan 8.270 nan 0.000 0.440 650 E N 0.139 120.303 120.200 -0.059 0.000 2.072 650 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 650 E C 2.049 178.681 176.600 0.053 0.000 0.982 650 E CA 1.222 57.618 56.400 -0.007 0.000 0.803 650 E CB -0.034 29.737 29.700 0.118 0.000 0.755 650 E HN 0.388 nan 8.360 nan 0.000 0.453 651 I N 0.977 121.572 120.570 0.040 0.000 2.163 651 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 651 I C 2.466 178.588 176.117 0.009 0.000 1.085 651 I CA 1.266 62.594 61.300 0.046 0.000 1.347 651 I CB -0.260 37.746 38.000 0.010 0.000 1.044 651 I HN 0.047 nan 8.210 nan 0.000 0.408 652 R N 0.173 120.650 120.500 -0.037 0.000 2.096 652 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 652 R C 2.433 178.676 176.300 -0.096 0.000 1.127 652 R CA 1.140 57.207 56.100 -0.055 0.000 0.968 652 R CB -0.416 29.847 30.300 -0.063 0.000 0.861 652 R HN 0.376 nan 8.270 nan 0.000 0.440 653 R N 0.458 120.851 120.500 -0.178 0.000 2.062 653 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 653 R C 1.719 177.821 176.300 -0.331 0.000 1.136 653 R CA 1.623 57.536 56.100 -0.313 0.000 0.948 653 R CB -0.304 29.686 30.300 -0.517 0.000 0.845 653 R HN 0.261 nan 8.270 nan 0.000 0.430 654 Y N 0.656 120.936 120.300 -0.034 0.000 2.373 654 Y HA -0.070 4.480 4.550 -0.000 0.000 0.293 654 Y C 2.414 178.299 175.900 -0.026 0.000 1.129 654 Y CA 0.938 59.020 58.100 -0.031 0.000 1.226 654 Y CB 0.118 38.555 38.460 -0.037 0.000 1.000 654 Y HN 0.216 nan 8.280 nan 0.000 0.549 655 Q N 0.143 119.993 119.800 0.084 0.000 2.369 655 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 655 Q C 1.932 177.943 176.000 0.018 0.000 0.963 655 Q CA 0.832 56.663 55.803 0.047 0.000 0.894 655 Q CB 0.053 28.807 28.738 0.026 0.000 0.965 655 Q HN 0.421 nan 8.270 nan 0.000 0.475 656 K N 0.690 121.087 120.400 -0.006 0.000 2.262 656 K HA -0.003 4.317 4.320 -0.000 0.000 0.200 656 K C 0.632 177.226 176.600 -0.010 0.000 1.049 656 K CA 0.406 56.681 56.287 -0.020 0.000 0.979 656 K CB 0.458 32.928 32.500 -0.049 0.000 0.773 656 K HN 0.094 nan 8.250 nan 0.000 0.474 657 S N -0.926 114.777 115.700 0.005 0.000 2.730 657 S HA 0.181 4.651 4.470 -0.000 0.000 0.284 657 S C 0.673 175.297 174.600 0.041 0.000 1.153 657 S CA -0.224 57.989 58.200 0.021 0.000 0.995 657 S CB 1.535 64.753 63.200 0.030 0.000 1.058 657 S HN 0.215 nan 8.310 nan 0.000 0.552 658 T N -3.128 111.446 114.554 0.032 0.000 3.058 658 T HA 0.184 4.534 4.350 -0.000 0.000 0.278 658 T C 0.403 175.115 174.700 0.020 0.000 0.974 658 T CA -0.243 61.872 62.100 0.025 0.000 0.893 658 T CB -0.286 68.589 68.868 0.012 0.000 1.138 658 T HN 0.795 nan 8.240 nan 0.000 0.529 659 E N 2.397 122.616 120.200 0.030 0.000 2.408 659 E HA 0.163 4.513 4.350 -0.000 0.000 0.259 659 E C -0.332 176.271 176.600 0.004 0.000 1.110 659 E CA -0.454 55.957 56.400 0.018 0.000 0.929 659 E CB 0.726 30.443 29.700 0.029 0.000 0.971 659 E HN 0.465 nan 8.360 nan 0.000 0.438 660 L N 2.370 123.579 121.223 -0.024 0.000 2.490 660 L HA -0.026 4.314 4.340 -0.000 0.000 0.274 660 L C 1.349 178.187 176.870 -0.053 0.000 1.201 660 L CA -0.110 54.694 54.840 -0.061 0.000 0.869 660 L CB 0.183 42.185 42.059 -0.095 0.000 1.123 660 L HN 0.543 nan 8.230 nan 0.000 0.484 661 L N 3.897 125.073 121.223 -0.079 0.000 2.554 661 L HA 0.252 4.592 4.340 -0.000 0.000 0.225 661 L C 0.507 177.328 176.870 -0.083 0.000 1.104 661 L CA 0.130 54.911 54.840 -0.099 0.000 0.866 661 L CB 0.134 42.092 42.059 -0.168 0.000 1.047 661 L HN 0.492 nan 8.230 nan 0.000 0.468 662 I N 0.531 121.054 120.570 -0.078 0.000 2.385 662 I HA 0.195 4.365 4.170 -0.000 0.000 0.294 662 I C 0.345 176.451 176.117 -0.019 0.000 0.988 662 I CA -0.773 60.504 61.300 -0.037 0.000 1.265 662 I CB 0.981 38.962 38.000 -0.031 0.000 1.388 662 I HN 0.035 nan 8.210 nan 0.000 0.480 663 R N 5.234 125.745 120.500 0.018 0.000 2.640 663 R HA 0.022 4.362 4.340 -0.000 0.000 0.270 663 R C 0.924 177.258 176.300 0.056 0.000 1.024 663 R CA 0.119 56.236 56.100 0.028 0.000 1.085 663 R CB 0.386 30.706 30.300 0.034 0.000 0.963 663 R HN 0.629 nan 8.270 nan 0.000 0.426 664 K N 1.468 121.893 120.400 0.042 0.000 1.984 664 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 664 K C 1.941 178.597 176.600 0.092 0.000 1.046 664 K CA 1.007 57.333 56.287 0.065 0.000 0.934 664 K CB -0.216 32.305 32.500 0.035 0.000 0.717 664 K HN 0.200 nan 8.250 nan 0.000 0.438 665 L N 1.888 123.144 121.223 0.055 0.000 2.012 665 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 665 L C -1.147 175.744 176.870 0.036 0.000 1.073 665 L CA 1.888 56.751 54.840 0.038 0.000 0.748 665 L CB -1.130 40.942 42.059 0.022 0.000 0.891 665 L HN 0.025 nan 8.230 nan 0.000 0.431 666 P HA -0.192 nan 4.420 nan 0.000 0.217 666 P C 1.698 179.024 177.300 0.044 0.000 1.150 666 P CA 1.385 64.507 63.100 0.038 0.000 0.832 666 P CB -0.224 31.506 31.700 0.050 0.000 0.787 667 F N 0.535 120.463 119.950 -0.037 0.000 2.134 667 F HA -0.184 4.343 4.527 0.000 0.000 0.299 667 F C 2.449 178.202 175.800 -0.079 0.000 1.097 667 F CA 1.571 59.542 58.000 -0.047 0.000 1.264 667 F CB -0.703 38.274 39.000 -0.039 0.000 1.001 667 F HN -0.140 nan 8.300 nan 0.000 0.479 668 Q N 0.137 119.940 119.800 0.005 0.000 2.135 668 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 668 Q C 2.383 178.247 176.000 -0.227 0.000 0.981 668 Q CA 1.810 57.535 55.803 -0.130 0.000 0.856 668 Q CB -0.128 28.584 28.738 -0.042 0.000 0.902 668 Q HN 0.403 nan 8.270 nan 0.000 0.425 669 R N -0.223 120.186 120.500 -0.151 0.000 2.075 669 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 669 R C 2.383 178.571 176.300 -0.186 0.000 1.126 669 R CA 1.185 57.203 56.100 -0.136 0.000 0.963 669 R CB -0.362 29.891 30.300 -0.079 0.000 0.858 669 R HN 0.271 nan 8.270 nan 0.000 0.435 670 L N 0.721 121.798 121.223 -0.244 0.000 2.017 670 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 670 L C 2.039 178.705 176.870 -0.341 0.000 1.073 670 L CA 1.613 56.288 54.840 -0.276 0.000 0.745 670 L CB -0.369 41.495 42.059 -0.325 0.000 0.894 670 L HN -0.099 nan 8.230 nan 0.000 0.432 671 V N -0.076 119.532 119.914 -0.511 0.000 2.343 671 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 671 V C 2.745 178.618 176.094 -0.370 0.000 1.051 671 V CA 2.135 64.140 62.300 -0.491 0.000 1.036 671 V CB -0.654 30.787 31.823 -0.637 0.000 0.654 671 V HN 0.460 nan 8.190 nan 0.000 0.451 672 R N -0.359 119.924 120.500 -0.361 0.000 2.092 672 R HA -0.170 4.170 4.340 -0.000 0.000 0.231 672 R C 2.393 178.656 176.300 -0.061 0.000 1.119 672 R CA 1.582 57.563 56.100 -0.198 0.000 0.970 672 R CB -0.253 29.954 30.300 -0.155 0.000 0.864 672 R HN 0.661 nan 8.270 nan 0.000 0.440 673 E N 1.117 121.264 120.200 -0.089 0.000 2.028 673 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 673 E C 1.936 178.525 176.600 -0.019 0.000 0.988 673 E CA 1.134 57.507 56.400 -0.045 0.000 0.799 673 E CB -0.005 29.658 29.700 -0.061 0.000 0.755 673 E HN 0.257 nan 8.360 nan 0.000 0.447 674 I N 1.115 121.656 120.570 -0.048 0.000 2.179 674 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 674 I C 2.663 178.814 176.117 0.057 0.000 1.088 674 I CA 1.103 62.395 61.300 -0.014 0.000 1.357 674 I CB -0.402 37.560 38.000 -0.062 0.000 1.051 674 I HN 0.209 nan 8.210 nan 0.000 0.409 675 A N 0.047 122.915 122.820 0.080 0.000 1.902 675 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 675 A C 2.310 180.016 177.584 0.203 0.000 1.181 675 A CA 1.957 54.113 52.037 0.199 0.000 0.623 675 A CB -0.771 18.462 19.000 0.389 0.000 0.818 675 A HN 0.537 nan 8.150 nan 0.000 0.443 676 Q N -0.486 119.398 119.800 0.140 0.000 2.135 676 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 676 Q C 1.104 177.156 176.000 0.086 0.000 0.981 676 Q CA 1.814 57.679 55.803 0.103 0.000 0.856 676 Q CB -0.181 28.596 28.738 0.065 0.000 0.902 676 Q HN 0.595 nan 8.270 nan 0.000 0.425 677 D N -0.495 119.958 120.400 0.088 0.000 2.264 677 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 677 D C 1.322 177.689 176.300 0.112 0.000 0.966 677 D CA 0.713 54.760 54.000 0.077 0.000 0.864 677 D CB -0.073 40.767 40.800 0.067 0.000 0.933 677 D HN 0.287 nan 8.370 nan 0.000 0.499 678 F N 0.297 120.253 119.950 0.009 0.000 2.262 678 F HA 0.132 4.659 4.527 0.000 0.000 0.292 678 F C 0.635 176.437 175.800 0.004 0.000 1.081 678 F CA 0.666 58.670 58.000 0.006 0.000 1.355 678 F CB 0.582 39.588 39.000 0.009 0.000 1.069 678 F HN -0.365 nan 8.300 nan 0.000 0.506 679 K N 0.677 121.130 120.400 0.088 0.000 2.550 679 K HA 0.200 4.520 4.320 -0.000 0.000 0.252 679 K C -0.829 175.794 176.600 0.038 0.000 0.943 679 K CA -0.253 56.030 56.287 -0.006 0.000 0.806 679 K CB 1.530 34.065 32.500 0.058 0.000 1.289 679 K HN 0.152 nan 8.250 nan 0.000 0.435 680 T N -0.550 114.004 114.554 0.000 0.000 2.882 680 T HA 0.334 4.684 4.350 -0.000 0.000 0.287 680 T C 0.026 174.734 174.700 0.014 0.000 1.014 680 T CA 0.107 62.215 62.100 0.014 0.000 1.049 680 T CB 0.643 69.510 68.868 -0.002 0.000 1.001 680 T HN 0.650 nan 8.240 nan 0.000 0.525 681 D N -0.947 119.467 120.400 0.024 0.000 3.090 681 D HA -0.129 4.511 4.640 -0.000 0.000 0.215 681 D C -0.318 175.991 176.300 0.015 0.000 1.140 681 D CA 0.626 54.637 54.000 0.018 0.000 0.937 681 D CB -1.819 38.983 40.800 0.003 0.000 1.108 681 D HN 0.584 nan 8.370 nan 0.000 0.420 682 L N 0.203 121.443 121.223 0.029 0.000 2.417 682 L HA 0.420 4.760 4.340 -0.000 0.000 0.268 682 L C 1.238 178.117 176.870 0.015 0.000 1.158 682 L CA 0.009 54.837 54.840 -0.021 0.000 0.819 682 L CB 0.735 42.767 42.059 -0.046 0.000 1.112 682 L HN -0.024 nan 8.230 nan 0.000 0.458 683 R N 1.644 122.096 120.500 -0.080 0.000 2.856 683 R HA 0.677 5.017 4.340 -0.000 0.000 0.258 683 R C -1.534 174.685 176.300 -0.135 0.000 1.066 683 R CA -0.782 55.326 56.100 0.013 0.000 1.045 683 R CB 1.862 32.162 30.300 0.001 0.000 1.178 683 R HN 0.270 nan 8.270 nan 0.000 0.499 684 F N 0.431 120.389 119.950 0.013 0.000 2.574 684 F HA 0.253 4.780 4.527 -0.000 0.000 0.313 684 F C 0.061 175.872 175.800 0.018 0.000 1.130 684 F CA -0.740 57.270 58.000 0.016 0.000 0.936 684 F CB 2.152 41.162 39.000 0.017 0.000 1.219 684 F HN 0.220 nan 8.300 nan 0.000 0.445 685 Q N 1.079 120.981 119.800 0.169 0.000 2.392 685 Q HA 0.137 4.477 4.340 -0.000 0.000 0.262 685 Q C 1.201 177.292 176.000 0.152 0.000 1.003 685 Q CA 0.353 56.227 55.803 0.118 0.000 0.888 685 Q CB 1.208 29.991 28.738 0.075 0.000 1.260 685 Q HN 0.873 nan 8.270 nan 0.000 0.435 686 S N 0.223 115.986 115.700 0.105 0.000 2.382 686 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 686 S C 1.865 176.517 174.600 0.088 0.000 1.027 686 S CA 1.502 59.756 58.200 0.090 0.000 0.991 686 S CB -0.337 62.900 63.200 0.061 0.000 0.823 686 S HN 0.702 nan 8.310 nan 0.000 0.469 687 S N 2.347 118.094 115.700 0.078 0.000 2.423 687 S HA 0.191 4.661 4.470 -0.000 0.000 0.231 687 S C 2.031 176.685 174.600 0.090 0.000 1.014 687 S CA 0.646 58.887 58.200 0.068 0.000 0.965 687 S CB -0.813 62.417 63.200 0.050 0.000 0.785 687 S HN 0.792 nan 8.310 nan 0.000 0.495 688 A N 1.661 124.559 122.820 0.130 0.000 1.898 688 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 688 A C 2.377 180.079 177.584 0.195 0.000 1.181 688 A CA 1.577 53.721 52.037 0.177 0.000 0.620 688 A CB -1.045 18.111 19.000 0.260 0.000 0.819 688 A HN 0.447 nan 8.150 nan 0.000 0.442 689 V N -0.181 119.840 119.914 0.177 0.000 2.427 689 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 689 V C 2.633 178.820 176.094 0.155 0.000 1.051 689 V CA 1.837 64.213 62.300 0.127 0.000 1.048 689 V CB -0.651 31.200 31.823 0.047 0.000 0.666 689 V HN 0.476 nan 8.190 nan 0.000 0.456 690 M N -0.094 119.562 119.600 0.094 0.000 2.175 690 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 690 M C 2.422 178.738 176.300 0.027 0.000 1.063 690 M CA 1.984 57.308 55.300 0.039 0.000 1.119 690 M CB -1.463 31.153 32.600 0.026 0.000 1.377 690 M HN 0.395 nan 8.290 nan 0.000 0.415 691 A N 0.340 123.194 122.820 0.058 0.000 1.908 691 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 691 A C 2.305 179.924 177.584 0.059 0.000 1.181 691 A CA 1.399 53.465 52.037 0.049 0.000 0.627 691 A CB -0.965 18.071 19.000 0.060 0.000 0.818 691 A HN 0.465 nan 8.150 nan 0.000 0.445 692 L N -1.133 120.162 121.223 0.120 0.000 2.083 692 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 692 L C 2.883 179.843 176.870 0.149 0.000 1.083 692 L CA 1.746 56.697 54.840 0.186 0.000 0.752 692 L CB -0.396 41.831 42.059 0.280 0.000 0.899 692 L HN 0.553 nan 8.230 nan 0.000 0.433 693 Q N -0.394 119.376 119.800 -0.051 0.000 2.123 693 Q HA -0.178 4.162 4.340 -0.000 0.000 0.199 693 Q C 2.119 177.918 176.000 -0.335 0.000 0.966 693 Q CA 1.012 56.415 55.803 -0.667 0.000 0.845 693 Q CB 0.232 28.449 28.738 -0.867 0.000 0.907 693 Q HN 0.413 nan 8.270 nan 0.000 0.439 694 E N 0.157 120.264 120.200 -0.154 0.000 2.077 694 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 694 E C 1.839 178.415 176.600 -0.041 0.000 0.989 694 E CA 1.140 57.488 56.400 -0.086 0.000 0.800 694 E CB -0.160 29.516 29.700 -0.041 0.000 0.746 694 E HN 0.419 nan 8.360 nan 0.000 0.452 695 A N 1.048 123.862 122.820 -0.009 0.000 1.898 695 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 695 A C 2.498 180.123 177.584 0.067 0.000 1.181 695 A CA 1.651 53.706 52.037 0.031 0.000 0.620 695 A CB -0.418 18.603 19.000 0.035 0.000 0.819 695 A HN 0.151 nan 8.150 nan 0.000 0.442 696 S N -0.271 115.462 115.700 0.056 0.000 2.368 696 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 696 S C 1.858 176.523 174.600 0.109 0.000 1.030 696 S CA 1.451 59.723 58.200 0.122 0.000 0.999 696 S CB -0.282 63.026 63.200 0.180 0.000 0.844 696 S HN 0.683 nan 8.310 nan 0.000 0.459 697 E N 1.091 121.284 120.200 -0.011 0.000 2.106 697 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 697 E C 2.347 178.960 176.600 0.023 0.000 0.984 697 E CA 0.898 57.290 56.400 -0.012 0.000 0.806 697 E CB -0.210 29.440 29.700 -0.083 0.000 0.750 697 E HN 0.498 nan 8.360 nan 0.000 0.458 698 A N 0.850 123.689 122.820 0.032 0.000 1.930 698 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 698 A C 2.014 179.625 177.584 0.044 0.000 1.175 698 A CA 1.234 53.291 52.037 0.034 0.000 0.627 698 A CB -0.708 18.314 19.000 0.036 0.000 0.815 698 A HN 0.391 nan 8.150 nan 0.000 0.443 699 Y N 0.653 120.939 120.300 -0.022 0.000 2.097 699 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 699 Y C 1.947 177.812 175.900 -0.059 0.000 1.152 699 Y CA 1.949 60.029 58.100 -0.034 0.000 1.136 699 Y CB -0.413 38.029 38.460 -0.030 0.000 0.975 699 Y HN 0.209 nan 8.280 nan 0.000 0.498 700 L N -1.117 119.997 121.223 -0.182 0.000 2.046 700 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 700 L C 2.397 179.148 176.870 -0.198 0.000 1.077 700 L CA 1.221 55.878 54.840 -0.305 0.000 0.747 700 L CB -0.797 41.235 42.059 -0.044 0.000 0.896 700 L HN 0.149 nan 8.230 nan 0.000 0.432 701 V N 0.256 120.161 119.914 -0.015 0.000 2.295 701 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 701 V C 2.625 178.719 176.094 0.000 0.000 1.049 701 V CA 2.090 64.436 62.300 0.076 0.000 1.024 701 V CB -1.263 30.588 31.823 0.047 0.000 0.648 701 V HN 0.581 nan 8.190 nan 0.000 0.447 702 G N -0.427 108.318 108.800 -0.092 0.000 2.422 702 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 702 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 702 G C 1.561 176.354 174.900 -0.179 0.000 1.146 702 G CA 1.062 46.097 45.100 -0.108 0.000 0.769 702 G HN 0.431 nan 8.290 nan 0.000 0.547 703 L N -0.292 120.713 121.223 -0.363 0.000 2.056 703 L HA 0.243 4.583 4.340 -0.000 0.000 0.207 703 L C 2.520 179.230 176.870 -0.267 0.000 1.078 703 L CA 1.384 55.968 54.840 -0.426 0.000 0.749 703 L CB -0.684 40.935 42.059 -0.734 0.000 0.901 703 L HN 0.259 nan 8.230 nan 0.000 0.433 704 F N 0.143 120.008 119.950 -0.141 0.000 2.216 704 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 704 F C 2.325 178.086 175.800 -0.065 0.000 1.085 704 F CA 1.213 59.161 58.000 -0.087 0.000 1.326 704 F CB -0.150 38.805 39.000 -0.075 0.000 1.027 704 F HN 0.224 nan 8.300 nan 0.000 0.497 705 E N 0.143 120.406 120.200 0.105 0.000 2.051 705 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 705 E C 1.617 178.233 176.600 0.027 0.000 0.991 705 E CA 1.400 57.832 56.400 0.053 0.000 0.799 705 E CB -0.210 29.503 29.700 0.021 0.000 0.748 705 E HN 0.356 nan 8.360 nan 0.000 0.449 706 D N 0.235 120.630 120.400 -0.008 0.000 2.144 706 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 706 D C 1.964 178.262 176.300 -0.004 0.000 0.978 706 D CA 1.185 55.172 54.000 -0.021 0.000 0.833 706 D CB -0.426 40.342 40.800 -0.053 0.000 0.961 706 D HN 0.080 nan 8.370 nan 0.000 0.470 707 T N 0.721 115.281 114.554 0.010 0.000 2.788 707 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 707 T C 1.726 176.464 174.700 0.064 0.000 1.044 707 T CA 1.137 63.261 62.100 0.040 0.000 1.139 707 T CB -0.226 68.693 68.868 0.085 0.000 0.867 707 T HN 0.052 nan 8.240 nan 0.000 0.454 708 N N 0.948 119.693 118.700 0.075 0.000 2.166 708 N HA 0.032 4.772 4.740 -0.000 0.000 0.186 708 N C 1.682 177.220 175.510 0.046 0.000 1.019 708 N CA 0.921 54.006 53.050 0.059 0.000 0.856 708 N CB -0.422 38.096 38.487 0.052 0.000 0.993 708 N HN 0.346 nan 8.380 nan 0.000 0.426 709 L N -0.630 120.615 121.223 0.036 0.000 2.141 709 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 709 L C 2.266 179.167 176.870 0.053 0.000 1.094 709 L CA 0.634 55.495 54.840 0.035 0.000 0.763 709 L CB -0.337 41.728 42.059 0.011 0.000 0.908 709 L HN 0.293 nan 8.230 nan 0.000 0.437 710 C N -0.423 118.900 119.300 0.038 0.000 2.446 710 C HA -0.086 4.374 4.460 -0.000 0.000 0.277 710 C C 3.125 178.173 174.990 0.096 0.000 1.275 710 C CA 0.650 59.700 59.018 0.054 0.000 1.727 710 C CB -0.936 26.818 27.740 0.023 0.000 2.010 710 C HN 0.609 nan 8.230 nan 0.000 0.486 711 A N 0.666 123.529 122.820 0.071 0.000 1.877 711 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 711 A C 2.015 179.637 177.584 0.064 0.000 1.186 711 A CA 1.608 53.682 52.037 0.061 0.000 0.620 711 A CB -0.640 18.388 19.000 0.048 0.000 0.822 711 A HN 0.579 nan 8.150 nan 0.000 0.443 712 I N -1.193 119.417 120.570 0.066 0.000 2.264 712 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 712 I C 2.481 178.644 176.117 0.076 0.000 1.111 712 I CA 1.858 63.192 61.300 0.058 0.000 1.382 712 I CB -0.458 37.574 38.000 0.052 0.000 1.060 712 I HN 0.573 nan 8.210 nan 0.000 0.418 713 H N 1.203 120.277 119.070 0.007 0.000 2.421 713 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 713 H C 1.918 177.249 175.328 0.005 0.000 1.087 713 H CA 1.590 57.642 56.048 0.005 0.000 1.330 713 H CB 0.098 29.863 29.762 0.005 0.000 1.388 713 H HN 0.305 nan 8.280 nan 0.000 0.526 714 A N 0.040 122.874 122.820 0.022 0.000 2.302 714 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 714 A C 0.519 178.080 177.584 -0.039 0.000 1.243 714 A CA 0.313 52.329 52.037 -0.034 0.000 0.856 714 A CB -0.324 18.694 19.000 0.030 0.000 0.893 714 A HN 0.544 nan 8.150 nan 0.000 0.491 715 K N -0.928 119.450 120.400 -0.037 0.000 3.167 715 K HA -0.170 4.150 4.320 -0.000 0.000 0.272 715 K C -0.198 176.397 176.600 -0.008 0.000 1.137 715 K CA 0.910 57.181 56.287 -0.026 0.000 0.800 715 K CB -1.301 31.175 32.500 -0.040 0.000 1.253 715 K HN 0.673 nan 8.250 nan 0.000 0.497 716 R N -0.512 119.991 120.500 0.005 0.000 2.939 716 R HA 0.511 4.851 4.340 -0.000 0.000 0.254 716 R C 0.962 177.270 176.300 0.013 0.000 1.123 716 R CA -0.276 55.829 56.100 0.009 0.000 1.020 716 R CB 1.486 31.795 30.300 0.014 0.000 1.206 716 R HN 0.056 nan 8.270 nan 0.000 0.491 717 V N -3.421 116.499 119.914 0.010 0.000 3.398 717 V HA 0.274 4.394 4.120 -0.000 0.000 0.298 717 V C -0.129 175.969 176.094 0.007 0.000 1.496 717 V CA -0.107 62.198 62.300 0.008 0.000 1.044 717 V CB 1.119 32.944 31.823 0.004 0.000 0.880 717 V HN 0.573 nan 8.190 nan 0.000 0.443 718 T N 4.620 119.180 114.554 0.010 0.000 2.758 718 T HA 0.689 5.039 4.350 -0.000 0.000 0.285 718 T C -0.011 174.701 174.700 0.021 0.000 0.981 718 T CA -0.141 61.965 62.100 0.009 0.000 0.965 718 T CB 1.599 70.472 68.868 0.008 0.000 0.927 718 T HN 0.543 nan 8.240 nan 0.000 0.448 719 I N 1.313 121.899 120.570 0.026 0.000 2.575 719 I HA 0.611 4.781 4.170 -0.000 0.000 0.285 719 I C -0.255 175.893 176.117 0.052 0.000 1.085 719 I CA -0.503 60.828 61.300 0.051 0.000 1.403 719 I CB 0.489 38.541 38.000 0.087 0.000 1.409 719 I HN 0.472 nan 8.210 nan 0.000 0.557 720 M N 4.971 124.603 119.600 0.054 0.000 2.690 720 M HA 0.415 4.895 4.480 -0.000 0.000 0.302 720 M C -1.962 174.368 176.300 0.050 0.000 1.234 720 M CA -1.484 53.844 55.300 0.047 0.000 0.853 720 M CB 2.095 34.715 32.600 0.034 0.000 1.748 720 M HN 0.263 nan 8.290 nan 0.000 0.469 721 P HA -0.241 nan 4.420 nan 0.000 0.216 721 P C 0.728 178.044 177.300 0.027 0.000 1.154 721 P CA 1.643 64.764 63.100 0.036 0.000 0.865 721 P CB -0.103 31.614 31.700 0.030 0.000 0.789 722 K N -1.032 119.384 120.400 0.026 0.000 2.280 722 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 722 K C 1.253 177.867 176.600 0.023 0.000 1.047 722 K CA 1.557 57.857 56.287 0.022 0.000 0.942 722 K CB -0.668 31.846 32.500 0.023 0.000 0.739 722 K HN 0.100 nan 8.250 nan 0.000 0.457 723 D N 1.527 121.944 120.400 0.030 0.000 2.149 723 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 723 D C 2.075 178.383 176.300 0.013 0.000 0.972 723 D CA 0.975 54.993 54.000 0.030 0.000 0.835 723 D CB -0.052 40.775 40.800 0.045 0.000 0.966 723 D HN 0.286 nan 8.370 nan 0.000 0.476 724 I N 0.897 121.473 120.570 0.010 0.000 2.315 724 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 724 I C 2.374 178.477 176.117 -0.024 0.000 1.117 724 I CA 1.035 62.320 61.300 -0.025 0.000 1.404 724 I CB -0.165 37.815 38.000 -0.033 0.000 1.071 724 I HN -0.051 nan 8.210 nan 0.000 0.419 725 Q N 0.206 120.003 119.800 -0.006 0.000 2.079 725 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 725 Q C 2.241 178.238 176.000 -0.005 0.000 0.974 725 Q CA 1.323 57.124 55.803 -0.003 0.000 0.840 725 Q CB -0.173 28.568 28.738 0.005 0.000 0.898 725 Q HN 0.365 nan 8.270 nan 0.000 0.430 726 L N 0.538 121.759 121.223 -0.003 0.000 2.046 726 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 726 L C 2.119 178.978 176.870 -0.019 0.000 1.077 726 L CA 2.053 56.889 54.840 -0.007 0.000 0.747 726 L CB -0.754 41.304 42.059 -0.003 0.000 0.896 726 L HN 0.134 nan 8.230 nan 0.000 0.432 727 A N -0.402 122.404 122.820 -0.025 0.000 1.877 727 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 727 A C 2.399 179.964 177.584 -0.031 0.000 1.186 727 A CA 1.633 53.648 52.037 -0.036 0.000 0.620 727 A CB -0.556 18.413 19.000 -0.050 0.000 0.822 727 A HN 0.482 nan 8.150 nan 0.000 0.443 728 R N -0.967 119.518 120.500 -0.026 0.000 2.120 728 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 728 R C 2.435 178.735 176.300 -0.000 0.000 1.123 728 R CA 1.446 57.542 56.100 -0.007 0.000 0.975 728 R CB -0.330 29.971 30.300 0.003 0.000 0.866 728 R HN 0.611 nan 8.270 nan 0.000 0.446 729 R N 0.765 121.262 120.500 -0.005 0.000 2.075 729 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 729 R C 2.117 178.413 176.300 -0.007 0.000 1.126 729 R CA 1.056 57.154 56.100 -0.004 0.000 0.963 729 R CB 0.016 30.314 30.300 -0.004 0.000 0.858 729 R HN 0.052 nan 8.270 nan 0.000 0.435 730 I N 0.811 121.373 120.570 -0.014 0.000 2.315 730 I HA -0.180 3.989 4.170 -0.000 0.000 0.248 730 I C 2.084 178.194 176.117 -0.012 0.000 1.117 730 I CA 1.313 62.602 61.300 -0.018 0.000 1.404 730 I CB -1.020 36.962 38.000 -0.030 0.000 1.071 730 I HN 0.221 nan 8.210 nan 0.000 0.419 731 R N 0.672 121.167 120.500 -0.009 0.000 2.241 731 R HA -0.049 4.291 4.340 -0.000 0.000 0.224 731 R C 1.435 177.739 176.300 0.007 0.000 1.101 731 R CA 0.864 56.965 56.100 0.001 0.000 0.995 731 R CB -0.233 30.072 30.300 0.009 0.000 0.870 731 R HN 0.567 nan 8.270 nan 0.000 0.463 732 G N 0.720 109.523 108.800 0.005 0.000 2.131 732 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.223 732 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.223 732 G C 0.304 175.209 174.900 0.009 0.000 0.990 732 G CA 0.191 45.294 45.100 0.005 0.000 0.671 732 G HN 0.436 nan 8.290 nan 0.000 0.521 733 E N -0.273 119.936 120.200 0.015 0.000 2.489 733 E HA 0.178 4.528 4.350 -0.000 0.000 0.193 733 E C 1.812 178.418 176.600 0.011 0.000 1.057 733 E CA 0.714 57.126 56.400 0.019 0.000 0.866 733 E CB 0.016 29.744 29.700 0.045 0.000 0.916 733 E HN 0.797 nan 8.360 nan 0.000 0.500 734 R N -2.091 118.413 120.500 0.007 0.000 2.447 734 R HA 0.239 4.579 4.340 -0.000 0.000 0.160 734 R C 0.116 176.418 176.300 0.002 0.000 0.549 734 R CA -0.019 56.084 56.100 0.004 0.000 0.767 734 R CB -0.723 29.580 30.300 0.005 0.000 1.247 734 R HN -0.007 nan 8.270 nan 0.000 0.535 735 A N 0.000 122.821 122.820 0.002 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