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 1p34_1_E DATA FIRST_RESID 638 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKAV TIMPKDIQLA RRIRGE 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 0.000 177.314 177.300 0.023 0.000 1.155 638 P CA 0.000 63.109 63.100 0.016 0.000 0.800 638 P CB 0.000 31.707 31.700 0.011 0.000 0.726 639 H N 3.363 122.385 119.070 -0.080 0.000 3.184 639 H HA -0.105 4.451 4.556 0.000 0.000 0.283 639 H C -0.061 175.178 175.328 -0.149 0.000 0.894 639 H CA 1.271 57.238 56.048 -0.135 0.000 1.391 639 H CB 0.756 30.412 29.762 -0.177 0.000 1.269 639 H HN 0.434 nan 8.280 nan 0.000 0.555 640 R N 5.444 125.612 120.500 -0.555 0.000 2.518 640 R HA 0.163 4.503 4.340 0.000 0.000 0.296 640 R C -1.255 174.808 176.300 -0.395 0.000 1.080 640 R CA -0.689 55.232 56.100 -0.298 0.000 0.922 640 R CB 0.588 30.810 30.300 -0.131 0.000 1.184 640 R HN 0.379 nan 8.270 nan 0.000 0.445 641 Y N 2.626 122.867 120.300 -0.099 0.000 2.480 641 Y HA 0.128 4.679 4.550 0.000 0.000 0.338 641 Y C 1.005 176.877 175.900 -0.047 0.000 1.220 641 Y CA 0.377 58.452 58.100 -0.042 0.000 1.430 641 Y CB 0.626 39.123 38.460 0.062 0.000 1.311 641 Y HN 0.348 nan 8.280 nan 0.000 0.575 642 R N 4.251 124.832 120.500 0.136 0.000 2.641 642 R HA 0.165 4.505 4.340 0.000 0.000 0.269 642 R C -2.283 174.056 176.300 0.065 0.000 1.074 642 R CA -1.690 54.447 56.100 0.062 0.000 1.133 642 R CB -0.316 30.009 30.300 0.041 0.000 1.029 642 R HN 0.426 nan 8.270 nan 0.000 0.488 643 P HA -0.068 nan 4.420 nan 0.000 0.263 643 P C 0.426 177.737 177.300 0.018 0.000 1.195 643 P CA 0.730 63.846 63.100 0.026 0.000 0.762 643 P CB 0.894 32.604 31.700 0.016 0.000 0.799 644 G N 2.879 111.685 108.800 0.010 0.000 2.284 644 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 644 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 644 G C 1.134 176.025 174.900 -0.016 0.000 1.009 644 G CA 0.378 45.477 45.100 -0.003 0.000 0.625 644 G HN 0.448 nan 8.290 nan 0.000 0.501 645 T N 1.122 115.669 114.554 -0.012 0.000 2.777 645 T HA 0.006 4.356 4.350 0.000 0.000 0.266 645 T C 2.479 177.105 174.700 -0.124 0.000 1.040 645 T CA 1.947 64.016 62.100 -0.052 0.000 1.141 645 T CB -0.167 68.696 68.868 -0.009 0.000 0.868 645 T HN 0.340 nan 8.240 nan 0.000 0.444 646 V N 1.644 121.491 119.914 -0.112 0.000 2.548 646 V HA -0.045 4.075 4.120 0.000 0.000 0.249 646 V C 2.861 178.908 176.094 -0.078 0.000 1.055 646 V CA 1.291 63.512 62.300 -0.131 0.000 1.065 646 V CB -1.208 30.567 31.823 -0.080 0.000 0.681 646 V HN 0.489 nan 8.190 nan 0.000 0.462 647 A N 0.216 123.009 122.820 -0.045 0.000 1.877 647 A HA -0.173 4.147 4.320 0.000 0.000 0.216 647 A C 2.221 179.784 177.584 -0.035 0.000 1.186 647 A CA 1.835 53.855 52.037 -0.028 0.000 0.620 647 A CB -0.588 18.399 19.000 -0.022 0.000 0.822 647 A HN 0.485 nan 8.150 nan 0.000 0.443 648 L N -1.153 120.043 121.223 -0.045 0.000 2.131 648 L HA -0.170 4.170 4.340 0.000 0.000 0.210 648 L C 2.801 179.632 176.870 -0.066 0.000 1.092 648 L CA 1.466 56.279 54.840 -0.046 0.000 0.759 648 L CB -0.383 41.651 42.059 -0.042 0.000 0.903 648 L HN 0.416 nan 8.230 nan 0.000 0.435 649 R N 0.170 120.612 120.500 -0.096 0.000 2.096 649 R HA -0.174 4.166 4.340 0.000 0.000 0.235 649 R C 2.094 178.315 176.300 -0.131 0.000 1.127 649 R CA 1.570 57.596 56.100 -0.124 0.000 0.968 649 R CB -0.026 30.174 30.300 -0.167 0.000 0.861 649 R HN 0.469 nan 8.270 nan 0.000 0.440 650 E N 0.193 120.333 120.200 -0.099 0.000 2.047 650 E HA -0.163 4.187 4.350 0.000 0.000 0.191 650 E C 2.095 178.667 176.600 -0.046 0.000 0.987 650 E CA 1.271 57.611 56.400 -0.099 0.000 0.799 650 E CB -0.113 29.620 29.700 0.056 0.000 0.752 650 E HN 0.355 nan 8.360 nan 0.000 0.449 651 I N 1.119 121.693 120.570 0.007 0.000 2.151 651 I HA -0.338 3.833 4.170 0.000 0.000 0.243 651 I C 2.497 178.606 176.117 -0.012 0.000 1.080 651 I CA 1.424 62.740 61.300 0.026 0.000 1.339 651 I CB -0.363 37.639 38.000 0.003 0.000 1.039 651 I HN 0.058 nan 8.210 nan 0.000 0.409 652 R N 0.104 120.571 120.500 -0.054 0.000 2.096 652 R HA -0.154 4.186 4.340 0.000 0.000 0.235 652 R C 2.466 178.705 176.300 -0.101 0.000 1.127 652 R CA 1.113 57.176 56.100 -0.063 0.000 0.968 652 R CB -0.391 29.869 30.300 -0.067 0.000 0.861 652 R HN 0.374 nan 8.270 nan 0.000 0.440 653 R N 0.269 120.655 120.500 -0.190 0.000 2.062 653 R HA -0.159 4.181 4.340 0.000 0.000 0.231 653 R C 1.683 177.806 176.300 -0.296 0.000 1.136 653 R CA 1.617 57.535 56.100 -0.303 0.000 0.948 653 R CB -0.267 29.732 30.300 -0.502 0.000 0.845 653 R HN 0.191 nan 8.270 nan 0.000 0.430 654 Y N 1.089 121.370 120.300 -0.033 0.000 2.293 654 Y HA -0.065 4.486 4.550 0.000 0.000 0.291 654 Y C 2.178 178.064 175.900 -0.023 0.000 1.137 654 Y CA 1.006 59.089 58.100 -0.029 0.000 1.202 654 Y CB -0.246 38.192 38.460 -0.036 0.000 0.990 654 Y HN 0.215 nan 8.280 nan 0.000 0.537 655 Q N -0.128 119.725 119.800 0.089 0.000 2.482 655 Q HA -0.113 4.227 4.340 0.000 0.000 0.209 655 Q C 1.861 177.876 176.000 0.025 0.000 0.961 655 Q CA 0.630 56.464 55.803 0.052 0.000 0.945 655 Q CB 0.096 28.852 28.738 0.030 0.000 1.012 655 Q HN 0.434 nan 8.270 nan 0.000 0.515 656 K N 0.180 120.586 120.400 0.010 0.000 2.348 656 K HA 0.027 4.348 4.320 0.000 0.000 0.194 656 K C 0.538 177.141 176.600 0.006 0.000 1.052 656 K CA 0.338 56.622 56.287 -0.005 0.000 1.004 656 K CB 0.618 33.098 32.500 -0.033 0.000 0.873 656 K HN 0.089 nan 8.250 nan 0.000 0.523 657 S N -1.024 114.691 115.700 0.026 0.000 2.766 657 S HA 0.253 4.724 4.470 0.000 0.000 0.307 657 S C 0.519 175.147 174.600 0.047 0.000 1.121 657 S CA -0.240 57.980 58.200 0.034 0.000 0.980 657 S CB 1.438 64.664 63.200 0.044 0.000 1.159 657 S HN 0.167 nan 8.310 nan 0.000 0.546 658 T N -2.821 111.755 114.554 0.037 0.000 3.209 658 T HA 0.307 4.658 4.350 0.000 0.000 0.295 658 T C -0.504 174.208 174.700 0.019 0.000 0.977 658 T CA -0.468 61.648 62.100 0.027 0.000 0.922 658 T CB -0.495 68.382 68.868 0.015 0.000 1.152 658 T HN 0.644 nan 8.240 nan 0.000 0.527 659 E N 1.855 122.073 120.200 0.029 0.000 2.404 659 E HA 0.498 4.848 4.350 0.000 0.000 0.261 659 E C 0.025 176.621 176.600 -0.007 0.000 1.074 659 E CA -0.684 55.723 56.400 0.013 0.000 0.917 659 E CB 0.401 30.116 29.700 0.026 0.000 0.965 659 E HN 0.347 nan 8.360 nan 0.000 0.433 660 L N 1.712 122.914 121.223 -0.034 0.000 2.483 660 L HA -0.012 4.328 4.340 0.000 0.000 0.275 660 L C 0.903 177.728 176.870 -0.074 0.000 1.220 660 L CA 0.119 54.916 54.840 -0.072 0.000 0.833 660 L CB 0.164 42.160 42.059 -0.105 0.000 1.102 660 L HN 0.590 nan 8.230 nan 0.000 0.490 661 L N 2.611 123.771 121.223 -0.105 0.000 2.701 661 L HA 0.300 4.641 4.340 0.000 0.000 0.238 661 L C 0.405 177.216 176.870 -0.098 0.000 1.106 661 L CA -0.015 54.749 54.840 -0.127 0.000 0.898 661 L CB 0.332 42.269 42.059 -0.203 0.000 1.188 661 L HN 0.455 nan 8.230 nan 0.000 0.508 662 I N 0.610 121.125 120.570 -0.091 0.000 2.440 662 I HA 0.201 4.371 4.170 0.000 0.000 0.294 662 I C 0.367 176.472 176.117 -0.020 0.000 0.995 662 I CA -0.781 60.494 61.300 -0.041 0.000 1.306 662 I CB 0.898 38.878 38.000 -0.034 0.000 1.407 662 I HN 0.022 nan 8.210 nan 0.000 0.501 663 R N 4.985 125.497 120.500 0.021 0.000 2.585 663 R HA 0.028 4.368 4.340 0.000 0.000 0.275 663 R C 0.949 177.288 176.300 0.065 0.000 1.018 663 R CA 0.201 56.320 56.100 0.031 0.000 1.072 663 R CB 0.339 30.660 30.300 0.036 0.000 0.953 663 R HN 0.618 nan 8.270 nan 0.000 0.419 664 K N 1.748 122.178 120.400 0.049 0.000 1.973 664 K HA -0.188 4.132 4.320 0.000 0.000 0.212 664 K C 1.938 178.602 176.600 0.107 0.000 1.047 664 K CA 1.104 57.439 56.287 0.079 0.000 0.937 664 K CB -0.279 32.247 32.500 0.044 0.000 0.721 664 K HN 0.221 nan 8.250 nan 0.000 0.440 665 L N 1.922 123.182 121.223 0.061 0.000 1.978 665 L HA -0.180 4.160 4.340 0.000 0.000 0.218 665 L C -1.150 175.744 176.870 0.040 0.000 1.075 665 L CA 2.103 56.967 54.840 0.041 0.000 0.767 665 L CB -1.193 40.881 42.059 0.024 0.000 0.890 665 L HN 0.058 nan 8.230 nan 0.000 0.434 666 P HA -0.239 nan 4.420 nan 0.000 0.216 666 P C 1.728 179.049 177.300 0.036 0.000 1.153 666 P CA 1.700 64.823 63.100 0.038 0.000 0.858 666 P CB -0.291 31.442 31.700 0.055 0.000 0.789 667 F N 0.463 120.395 119.950 -0.029 0.000 2.134 667 F HA -0.207 4.320 4.527 0.000 0.000 0.299 667 F C 2.516 178.276 175.800 -0.065 0.000 1.097 667 F CA 1.678 59.656 58.000 -0.036 0.000 1.264 667 F CB -0.766 38.217 39.000 -0.028 0.000 1.001 667 F HN -0.116 nan 8.300 nan 0.000 0.479 668 Q N 0.263 120.035 119.800 -0.048 0.000 2.084 668 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 668 Q C 2.358 178.209 176.000 -0.248 0.000 0.978 668 Q CA 1.894 57.601 55.803 -0.161 0.000 0.844 668 Q CB -0.209 28.498 28.738 -0.052 0.000 0.898 668 Q HN 0.386 nan 8.270 nan 0.000 0.426 669 R N -0.105 120.296 120.500 -0.164 0.000 2.120 669 R HA -0.150 4.190 4.340 0.000 0.000 0.234 669 R C 2.358 178.546 176.300 -0.187 0.000 1.123 669 R CA 1.176 57.190 56.100 -0.144 0.000 0.975 669 R CB -0.391 29.858 30.300 -0.085 0.000 0.866 669 R HN 0.296 nan 8.270 nan 0.000 0.446 670 L N 0.669 121.741 121.223 -0.252 0.000 2.056 670 L HA -0.115 4.225 4.340 0.000 0.000 0.207 670 L C 2.041 178.720 176.870 -0.318 0.000 1.078 670 L CA 1.497 56.174 54.840 -0.271 0.000 0.749 670 L CB -0.270 41.591 42.059 -0.330 0.000 0.901 670 L HN -0.122 nan 8.230 nan 0.000 0.433 671 V N -0.110 119.524 119.914 -0.466 0.000 2.295 671 V HA -0.274 3.846 4.120 0.000 0.000 0.246 671 V C 2.713 178.606 176.094 -0.336 0.000 1.049 671 V CA 2.090 64.126 62.300 -0.440 0.000 1.024 671 V CB -0.623 30.849 31.823 -0.586 0.000 0.648 671 V HN 0.436 nan 8.190 nan 0.000 0.447 672 R N -0.308 119.978 120.500 -0.358 0.000 2.120 672 R HA -0.190 4.150 4.340 0.000 0.000 0.234 672 R C 2.378 178.645 176.300 -0.054 0.000 1.123 672 R CA 1.677 57.660 56.100 -0.196 0.000 0.975 672 R CB -0.260 29.948 30.300 -0.154 0.000 0.866 672 R HN 0.658 nan 8.270 nan 0.000 0.446 673 E N 0.930 121.078 120.200 -0.086 0.000 2.028 673 E HA -0.174 4.176 4.350 0.000 0.000 0.191 673 E C 1.919 178.503 176.600 -0.026 0.000 0.988 673 E CA 1.072 57.441 56.400 -0.051 0.000 0.799 673 E CB 0.013 29.670 29.700 -0.072 0.000 0.755 673 E HN 0.249 nan 8.360 nan 0.000 0.447 674 I N 1.154 121.707 120.570 -0.029 0.000 2.142 674 I HA -0.278 3.892 4.170 0.000 0.000 0.240 674 I C 2.649 178.878 176.117 0.186 0.000 1.078 674 I CA 1.139 62.457 61.300 0.031 0.000 1.343 674 I CB -0.370 37.660 38.000 0.050 0.000 1.046 674 I HN 0.195 nan 8.210 nan 0.000 0.405 675 A N 0.033 122.992 122.820 0.232 0.000 1.908 675 A HA -0.328 3.992 4.320 0.000 0.000 0.218 675 A C 2.313 180.073 177.584 0.294 0.000 1.181 675 A CA 2.171 54.426 52.037 0.363 0.000 0.627 675 A CB -0.840 18.450 19.000 0.484 0.000 0.818 675 A HN 0.556 nan 8.150 nan 0.000 0.445 676 Q N -0.602 119.304 119.800 0.177 0.000 2.084 676 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 676 Q C 0.642 176.684 176.000 0.071 0.000 0.978 676 Q CA 1.715 57.587 55.803 0.115 0.000 0.844 676 Q CB -0.181 28.597 28.738 0.066 0.000 0.898 676 Q HN 0.534 nan 8.270 nan 0.000 0.426 677 D N -0.695 119.709 120.400 0.008 0.000 2.371 677 D HA -0.051 4.589 4.640 0.000 0.000 0.234 677 D C 0.368 176.568 176.300 -0.167 0.000 1.049 677 D CA 0.484 54.424 54.000 -0.099 0.000 0.907 677 D CB 0.123 40.819 40.800 -0.173 0.000 0.891 677 D HN 0.262 nan 8.370 nan 0.000 0.531 678 F N -0.017 119.942 119.950 0.013 0.000 2.592 678 F HA 0.253 4.780 4.527 0.000 0.000 0.280 678 F C 0.958 176.762 175.800 0.007 0.000 1.083 678 F CA 0.231 58.237 58.000 0.010 0.000 1.365 678 F CB 0.770 39.780 39.000 0.017 0.000 1.100 678 F HN -0.361 nan 8.300 nan 0.000 0.633 679 K N 0.471 121.000 120.400 0.216 0.000 2.570 679 K HA 0.215 4.536 4.320 0.000 0.000 0.256 679 K C -0.759 175.893 176.600 0.087 0.000 0.939 679 K CA -0.095 56.262 56.287 0.118 0.000 0.833 679 K CB 1.287 33.840 32.500 0.087 0.000 1.318 679 K HN 0.148 nan 8.250 nan 0.000 0.433 680 T N -0.480 114.108 114.554 0.056 0.000 2.816 680 T HA 0.344 4.694 4.350 0.000 0.000 0.282 680 T C -0.040 174.680 174.700 0.034 0.000 0.993 680 T CA 0.184 62.312 62.100 0.046 0.000 0.994 680 T CB 0.445 69.332 68.868 0.031 0.000 1.025 680 T HN 0.632 nan 8.240 nan 0.000 0.529 681 D N -0.840 119.581 120.400 0.036 0.000 2.945 681 D HA -0.126 4.514 4.640 0.000 0.000 0.225 681 D C -0.480 175.829 176.300 0.015 0.000 1.158 681 D CA 0.491 54.506 54.000 0.025 0.000 0.805 681 D CB -1.747 39.061 40.800 0.013 0.000 1.098 681 D HN 0.526 nan 8.370 nan 0.000 0.426 682 L N 0.020 121.260 121.223 0.029 0.000 2.350 682 L HA 0.482 4.822 4.340 0.000 0.000 0.275 682 L C 1.082 177.954 176.870 0.005 0.000 1.099 682 L CA -0.219 54.605 54.840 -0.027 0.000 0.808 682 L CB 0.966 43.005 42.059 -0.034 0.000 1.149 682 L HN -0.016 nan 8.230 nan 0.000 0.442 683 R N 1.798 122.239 120.500 -0.099 0.000 2.832 683 R HA 0.629 4.969 4.340 0.000 0.000 0.271 683 R C -1.572 174.629 176.300 -0.165 0.000 0.996 683 R CA -0.730 55.368 56.100 -0.003 0.000 0.977 683 R CB 2.058 32.355 30.300 -0.005 0.000 1.168 683 R HN 0.268 nan 8.270 nan 0.000 0.482 684 F N 0.552 120.506 119.950 0.008 0.000 2.540 684 F HA 0.297 4.824 4.527 0.000 0.000 0.317 684 F C 0.187 175.996 175.800 0.013 0.000 1.104 684 F CA -0.719 57.287 58.000 0.011 0.000 0.913 684 F CB 2.136 41.145 39.000 0.014 0.000 1.170 684 F HN 0.188 nan 8.300 nan 0.000 0.450 685 Q N 1.097 120.998 119.800 0.169 0.000 2.314 685 Q HA 0.154 4.495 4.340 0.000 0.000 0.258 685 Q C 1.229 177.317 176.000 0.148 0.000 0.954 685 Q CA 0.134 56.005 55.803 0.113 0.000 0.890 685 Q CB 1.491 30.270 28.738 0.068 0.000 1.210 685 Q HN 0.895 nan 8.270 nan 0.000 0.410 686 S N 1.054 116.817 115.700 0.106 0.000 2.374 686 S HA -0.239 4.231 4.470 0.000 0.000 0.227 686 S C 1.897 176.553 174.600 0.092 0.000 1.037 686 S CA 1.833 60.089 58.200 0.094 0.000 1.024 686 S CB -0.412 62.826 63.200 0.064 0.000 0.861 686 S HN 0.732 nan 8.310 nan 0.000 0.456 687 S N 2.232 117.979 115.700 0.078 0.000 2.442 687 S HA 0.124 4.594 4.470 0.000 0.000 0.236 687 S C 2.017 176.671 174.600 0.091 0.000 1.007 687 S CA 0.847 59.088 58.200 0.069 0.000 0.965 687 S CB -0.906 62.324 63.200 0.050 0.000 0.773 687 S HN 0.884 nan 8.310 nan 0.000 0.504 688 A N 1.459 124.356 122.820 0.128 0.000 1.930 688 A HA 0.126 4.446 4.320 0.000 0.000 0.217 688 A C 2.365 180.067 177.584 0.197 0.000 1.175 688 A CA 1.479 53.619 52.037 0.172 0.000 0.627 688 A CB -0.939 18.203 19.000 0.238 0.000 0.815 688 A HN 0.478 nan 8.150 nan 0.000 0.443 689 V N -0.251 119.772 119.914 0.180 0.000 2.548 689 V HA -0.226 3.894 4.120 0.000 0.000 0.249 689 V C 2.599 178.790 176.094 0.162 0.000 1.055 689 V CA 1.695 64.078 62.300 0.137 0.000 1.065 689 V CB -0.688 31.170 31.823 0.059 0.000 0.681 689 V HN 0.453 nan 8.190 nan 0.000 0.462 690 M N 0.236 119.899 119.600 0.105 0.000 2.132 690 M HA -0.061 4.420 4.480 0.000 0.000 0.263 690 M C 2.436 178.763 176.300 0.044 0.000 1.065 690 M CA 2.122 57.455 55.300 0.056 0.000 1.122 690 M CB -1.514 31.108 32.600 0.037 0.000 1.365 690 M HN 0.387 nan 8.290 nan 0.000 0.411 691 A N 0.243 123.103 122.820 0.065 0.000 1.883 691 A HA -0.151 4.169 4.320 0.000 0.000 0.217 691 A C 2.323 179.950 177.584 0.072 0.000 1.186 691 A CA 1.439 53.509 52.037 0.055 0.000 0.624 691 A CB -1.013 18.023 19.000 0.059 0.000 0.822 691 A HN 0.467 nan 8.150 nan 0.000 0.444 692 L N -1.006 120.295 121.223 0.130 0.000 2.042 692 L HA -0.268 4.072 4.340 0.000 0.000 0.210 692 L C 2.902 179.873 176.870 0.169 0.000 1.076 692 L CA 1.917 56.865 54.840 0.180 0.000 0.749 692 L CB -0.475 41.731 42.059 0.245 0.000 0.893 692 L HN 0.554 nan 8.230 nan 0.000 0.432 693 Q N -0.340 119.493 119.800 0.055 0.000 2.079 693 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 693 Q C 2.168 178.010 176.000 -0.265 0.000 0.974 693 Q CA 1.261 56.778 55.803 -0.477 0.000 0.840 693 Q CB 0.144 28.452 28.738 -0.718 0.000 0.898 693 Q HN 0.407 nan 8.270 nan 0.000 0.430 694 E N -0.088 120.043 120.200 -0.115 0.000 2.110 694 E HA -0.180 4.171 4.350 0.000 0.000 0.193 694 E C 1.764 178.349 176.600 -0.025 0.000 0.988 694 E CA 1.080 57.441 56.400 -0.066 0.000 0.804 694 E CB -0.096 29.587 29.700 -0.028 0.000 0.745 694 E HN 0.433 nan 8.360 nan 0.000 0.458 695 A N 0.851 123.675 122.820 0.005 0.000 1.872 695 A HA -0.094 4.226 4.320 0.000 0.000 0.214 695 A C 2.502 180.132 177.584 0.076 0.000 1.187 695 A CA 1.459 53.521 52.037 0.041 0.000 0.614 695 A CB -0.416 18.610 19.000 0.043 0.000 0.826 695 A HN 0.148 nan 8.150 nan 0.000 0.442 696 S N -0.031 115.711 115.700 0.071 0.000 2.359 696 S HA -0.183 4.287 4.470 0.000 0.000 0.224 696 S C 1.862 176.531 174.600 0.116 0.000 1.035 696 S CA 1.624 59.903 58.200 0.131 0.000 1.018 696 S CB -0.339 62.964 63.200 0.172 0.000 0.876 696 S HN 0.680 nan 8.310 nan 0.000 0.448 697 E N 1.042 121.240 120.200 -0.003 0.000 2.106 697 E HA -0.053 4.297 4.350 0.000 0.000 0.192 697 E C 2.307 178.923 176.600 0.026 0.000 0.984 697 E CA 0.925 57.321 56.400 -0.007 0.000 0.806 697 E CB -0.214 29.438 29.700 -0.080 0.000 0.750 697 E HN 0.511 nan 8.360 nan 0.000 0.458 698 A N 0.760 123.602 122.820 0.037 0.000 2.015 698 A HA -0.179 4.141 4.320 0.000 0.000 0.219 698 A C 1.969 179.586 177.584 0.054 0.000 1.163 698 A CA 0.999 53.060 52.037 0.040 0.000 0.646 698 A CB -0.549 18.475 19.000 0.039 0.000 0.806 698 A HN 0.395 nan 8.150 nan 0.000 0.448 699 Y N 0.454 120.745 120.300 -0.015 0.000 2.220 699 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 699 Y C 1.815 177.682 175.900 -0.055 0.000 1.129 699 Y CA 1.666 59.750 58.100 -0.026 0.000 1.161 699 Y CB -0.273 38.175 38.460 -0.019 0.000 0.997 699 Y HN 0.187 nan 8.280 nan 0.000 0.522 700 L N -1.044 120.042 121.223 -0.228 0.000 2.093 700 L HA -0.170 4.170 4.340 0.000 0.000 0.208 700 L C 2.361 179.085 176.870 -0.243 0.000 1.085 700 L CA 0.882 55.505 54.840 -0.362 0.000 0.755 700 L CB -0.673 41.341 42.059 -0.075 0.000 0.904 700 L HN 0.126 nan 8.230 nan 0.000 0.435 701 V N 0.245 120.143 119.914 -0.026 0.000 2.295 701 V HA -0.296 3.824 4.120 0.000 0.000 0.246 701 V C 2.765 178.861 176.094 0.004 0.000 1.049 701 V CA 1.894 64.245 62.300 0.086 0.000 1.024 701 V CB -0.808 31.049 31.823 0.058 0.000 0.648 701 V HN 0.482 nan 8.190 nan 0.000 0.447 702 A N -0.346 122.420 122.820 -0.091 0.000 1.933 702 A HA -0.185 4.135 4.320 0.000 0.000 0.218 702 A C 2.146 179.627 177.584 -0.172 0.000 1.175 702 A CA 1.979 53.956 52.037 -0.101 0.000 0.628 702 A CB -0.545 18.397 19.000 -0.098 0.000 0.814 702 A HN 0.459 nan 8.150 nan 0.000 0.444 703 L N -1.516 119.489 121.223 -0.363 0.000 2.046 703 L HA -0.059 4.281 4.340 0.000 0.000 0.208 703 L C 2.066 178.749 176.870 -0.311 0.000 1.077 703 L CA 1.876 56.454 54.840 -0.437 0.000 0.747 703 L CB -0.772 40.850 42.059 -0.729 0.000 0.896 703 L HN 0.324 nan 8.230 nan 0.000 0.432 704 F N 0.455 120.327 119.950 -0.129 0.000 2.216 704 F HA -0.146 4.381 4.527 0.000 0.000 0.300 704 F C 2.396 178.163 175.800 -0.057 0.000 1.085 704 F CA 1.393 59.346 58.000 -0.078 0.000 1.326 704 F CB -0.629 38.331 39.000 -0.067 0.000 1.027 704 F HN 0.258 nan 8.300 nan 0.000 0.497 705 E N -0.081 120.179 120.200 0.100 0.000 2.047 705 E HA -0.190 4.160 4.350 0.000 0.000 0.191 705 E C 1.718 178.333 176.600 0.026 0.000 0.987 705 E CA 1.395 57.828 56.400 0.055 0.000 0.799 705 E CB -0.230 29.485 29.700 0.024 0.000 0.752 705 E HN 0.314 nan 8.360 nan 0.000 0.449 706 D N 0.206 120.599 120.400 -0.012 0.000 2.144 706 D HA -0.102 4.538 4.640 0.000 0.000 0.199 706 D C 1.949 178.245 176.300 -0.006 0.000 0.984 706 D CA 1.206 55.192 54.000 -0.023 0.000 0.834 706 D CB -0.454 40.314 40.800 -0.053 0.000 0.955 706 D HN 0.089 nan 8.370 nan 0.000 0.465 707 T N 0.678 115.235 114.554 0.006 0.000 2.708 707 T HA -0.165 4.185 4.350 0.000 0.000 0.266 707 T C 1.748 176.485 174.700 0.062 0.000 1.037 707 T CA 1.306 63.428 62.100 0.036 0.000 1.146 707 T CB -0.329 68.587 68.868 0.079 0.000 0.865 707 T HN 0.062 nan 8.240 nan 0.000 0.435 708 N N 0.960 119.708 118.700 0.079 0.000 2.149 708 N HA -0.008 4.732 4.740 0.000 0.000 0.188 708 N C 1.716 177.257 175.510 0.050 0.000 1.019 708 N CA 1.027 54.116 53.050 0.066 0.000 0.857 708 N CB -0.488 38.037 38.487 0.063 0.000 0.997 708 N HN 0.342 nan 8.380 nan 0.000 0.426 709 L N -0.595 120.651 121.223 0.039 0.000 2.056 709 L HA -0.192 4.148 4.340 0.000 0.000 0.207 709 L C 2.350 179.252 176.870 0.052 0.000 1.078 709 L CA 0.883 55.745 54.840 0.036 0.000 0.749 709 L CB -0.434 41.631 42.059 0.011 0.000 0.901 709 L HN 0.310 nan 8.230 nan 0.000 0.433 710 C N -0.474 118.849 119.300 0.037 0.000 2.425 710 C HA -0.125 4.335 4.460 0.000 0.000 0.277 710 C C 3.103 178.150 174.990 0.095 0.000 1.280 710 C CA 0.643 59.693 59.018 0.053 0.000 1.744 710 C CB -1.057 26.697 27.740 0.022 0.000 1.989 710 C HN 0.614 nan 8.230 nan 0.000 0.491 711 A N 0.606 123.469 122.820 0.072 0.000 1.873 711 A HA -0.092 4.228 4.320 0.000 0.000 0.215 711 A C 1.993 179.617 177.584 0.066 0.000 1.186 711 A CA 1.496 53.572 52.037 0.064 0.000 0.616 711 A CB -0.595 18.436 19.000 0.051 0.000 0.823 711 A HN 0.571 nan 8.150 nan 0.000 0.442 712 I N -1.146 119.465 120.570 0.068 0.000 2.264 712 I HA -0.280 3.890 4.170 0.000 0.000 0.248 712 I C 2.419 178.581 176.117 0.076 0.000 1.111 712 I CA 1.767 63.102 61.300 0.059 0.000 1.382 712 I CB -0.424 37.611 38.000 0.058 0.000 1.060 712 I HN 0.525 nan 8.210 nan 0.000 0.418 713 H N 1.008 120.084 119.070 0.009 0.000 2.489 713 H HA -0.024 4.533 4.556 0.000 0.000 0.293 713 H C 1.901 177.234 175.328 0.007 0.000 1.066 713 H CA 1.262 57.315 56.048 0.007 0.000 1.305 713 H CB 0.164 29.930 29.762 0.007 0.000 1.386 713 H HN 0.311 nan 8.280 nan 0.000 0.551 714 A N 0.108 122.949 122.820 0.034 0.000 2.337 714 A HA 0.163 4.483 4.320 0.000 0.000 0.227 714 A C 0.523 178.091 177.584 -0.027 0.000 1.259 714 A CA 0.190 52.220 52.037 -0.011 0.000 0.870 714 A CB -0.253 18.766 19.000 0.032 0.000 0.927 714 A HN 0.501 nan 8.150 nan 0.000 0.497 715 K N -1.854 118.526 120.400 -0.033 0.000 3.125 715 K HA -0.179 4.141 4.320 0.000 0.000 0.268 715 K C 0.115 176.711 176.600 -0.007 0.000 1.078 715 K CA 0.464 56.736 56.287 -0.026 0.000 0.775 715 K CB -2.328 30.148 32.500 -0.040 0.000 1.253 715 K HN 0.846 nan 8.250 nan 0.000 0.486 716 A N -0.165 122.659 122.820 0.006 0.000 2.437 716 A HA 0.778 5.099 4.320 0.000 0.000 0.292 716 A C 0.670 178.263 177.584 0.014 0.000 1.173 716 A CA -0.158 51.885 52.037 0.010 0.000 0.785 716 A CB 1.599 20.608 19.000 0.016 0.000 1.351 716 A HN 0.515 nan 8.150 nan 0.000 0.431 717 V N -3.060 116.861 119.914 0.012 0.000 3.276 717 V HA 0.375 4.495 4.120 0.000 0.000 0.319 717 V C -0.062 176.038 176.094 0.010 0.000 1.476 717 V CA 0.321 62.628 62.300 0.011 0.000 1.097 717 V CB -0.222 31.605 31.823 0.007 0.000 0.988 717 V HN 0.597 nan 8.190 nan 0.000 0.473 718 T N 4.042 118.604 114.554 0.014 0.000 2.809 718 T HA 0.678 5.028 4.350 0.000 0.000 0.284 718 T C -0.152 174.563 174.700 0.025 0.000 0.992 718 T CA -0.207 61.901 62.100 0.013 0.000 0.957 718 T CB 1.935 70.809 68.868 0.011 0.000 0.942 718 T HN 0.542 nan 8.240 nan 0.000 0.439 719 I N 1.530 122.118 120.570 0.031 0.000 2.529 719 I HA 0.603 4.773 4.170 0.000 0.000 0.284 719 I C -0.272 175.877 176.117 0.054 0.000 1.082 719 I CA -0.356 60.977 61.300 0.055 0.000 1.406 719 I CB 0.463 38.516 38.000 0.089 0.000 1.405 719 I HN 0.480 nan 8.210 nan 0.000 0.548 720 M N 5.173 124.805 119.600 0.054 0.000 2.691 720 M HA 0.411 4.891 4.480 0.000 0.000 0.293 720 M C -2.017 174.313 176.300 0.049 0.000 1.259 720 M CA -1.553 53.776 55.300 0.047 0.000 0.827 720 M CB 2.016 34.637 32.600 0.035 0.000 1.753 720 M HN 0.252 nan 8.290 nan 0.000 0.465 721 P HA -0.190 nan 4.420 nan 0.000 0.216 721 P C 0.793 178.110 177.300 0.028 0.000 1.150 721 P CA 1.520 64.642 63.100 0.036 0.000 0.837 721 P CB -0.102 31.616 31.700 0.031 0.000 0.786 722 K N -0.623 119.793 120.400 0.027 0.000 2.211 722 K HA -0.175 4.145 4.320 0.000 0.000 0.204 722 K C 1.211 177.826 176.600 0.026 0.000 1.047 722 K CA 1.759 58.060 56.287 0.024 0.000 0.935 722 K CB -0.775 31.741 32.500 0.025 0.000 0.728 722 K HN 0.128 nan 8.250 nan 0.000 0.452 723 D N 1.498 121.917 120.400 0.032 0.000 2.120 723 D HA -0.041 4.599 4.640 0.000 0.000 0.202 723 D C 2.195 178.505 176.300 0.016 0.000 0.972 723 D CA 1.028 55.047 54.000 0.032 0.000 0.837 723 D CB -0.151 40.676 40.800 0.045 0.000 0.989 723 D HN 0.265 nan 8.370 nan 0.000 0.469 724 I N 1.022 121.601 120.570 0.014 0.000 2.208 724 I HA -0.304 3.866 4.170 0.000 0.000 0.245 724 I C 2.454 178.559 176.117 -0.020 0.000 1.097 724 I CA 1.250 62.539 61.300 -0.019 0.000 1.363 724 I CB -0.262 37.723 38.000 -0.024 0.000 1.051 724 I HN -0.049 nan 8.210 nan 0.000 0.413 725 Q N 0.205 120.003 119.800 -0.002 0.000 2.124 725 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 725 Q C 2.210 178.209 176.000 -0.001 0.000 0.977 725 Q CA 1.444 57.248 55.803 0.000 0.000 0.850 725 Q CB -0.154 28.589 28.738 0.008 0.000 0.901 725 Q HN 0.408 nan 8.270 nan 0.000 0.429 726 L N -0.053 121.170 121.223 0.000 0.000 2.109 726 L HA -0.016 4.325 4.340 0.000 0.000 0.207 726 L C 2.032 178.893 176.870 -0.015 0.000 1.086 726 L CA 1.722 56.560 54.840 -0.003 0.000 0.760 726 L CB -0.542 41.519 42.059 0.003 0.000 0.910 726 L HN 0.124 nan 8.230 nan 0.000 0.437 727 A N -0.185 122.622 122.820 -0.021 0.000 1.933 727 A HA -0.170 4.150 4.320 0.000 0.000 0.218 727 A C 2.370 179.937 177.584 -0.028 0.000 1.175 727 A CA 1.593 53.610 52.037 -0.033 0.000 0.628 727 A CB -0.499 18.472 19.000 -0.049 0.000 0.814 727 A HN 0.505 nan 8.150 nan 0.000 0.444 728 R N -0.973 119.514 120.500 -0.021 0.000 2.119 728 R HA -0.034 4.306 4.340 0.000 0.000 0.222 728 R C 2.369 178.671 176.300 0.003 0.000 1.088 728 R CA 1.180 57.279 56.100 -0.003 0.000 0.984 728 R CB -0.302 30.002 30.300 0.007 0.000 0.884 728 R HN 0.617 nan 8.270 nan 0.000 0.447 729 R N 1.226 121.725 120.500 -0.001 0.000 2.115 729 R HA -0.009 4.332 4.340 0.000 0.000 0.230 729 R C 1.888 178.187 176.300 -0.003 0.000 1.111 729 R CA 1.066 57.166 56.100 0.001 0.000 0.976 729 R CB -0.032 30.269 30.300 0.001 0.000 0.870 729 R HN 0.158 nan 8.270 nan 0.000 0.445 730 I N -0.203 120.361 120.570 -0.009 0.000 2.852 730 I HA -0.053 4.118 4.170 0.000 0.000 0.264 730 I C 2.167 178.279 176.117 -0.009 0.000 1.179 730 I CA 0.429 61.721 61.300 -0.013 0.000 1.480 730 I CB -0.059 37.925 38.000 -0.025 0.000 1.111 730 I HN 0.145 nan 8.210 nan 0.000 0.441 731 R N 0.831 121.328 120.500 -0.004 0.000 2.148 731 R HA -0.024 4.316 4.340 0.000 0.000 0.227 731 R C 1.298 177.605 176.300 0.012 0.000 1.103 731 R CA 1.007 57.110 56.100 0.005 0.000 0.983 731 R CB -0.036 30.272 30.300 0.014 0.000 0.874 731 R HN 0.485 nan 8.270 nan 0.000 0.451 732 G N 0.720 109.526 108.800 0.010 0.000 2.135 732 G HA2 -0.211 3.749 3.960 0.000 0.000 0.183 732 G HA3 -0.211 3.749 3.960 0.000 0.000 0.183 732 G C -0.258 174.651 174.900 0.015 0.000 1.004 732 G CA -0.232 44.874 45.100 0.010 0.000 0.677 732 G HN 0.337 nan 8.290 nan 0.000 0.512 733 E N 0.000 120.213 120.200 0.022 0.000 2.725 733 E HA 0.000 4.350 4.350 0.000 0.000 0.291 733 E CA 0.000 56.416 56.400 0.027 0.000 0.976 733 E CB 0.000 29.731 29.700 0.052 0.000 0.812 733 E HN 0.000 nan 8.360 nan 0.000 0.440