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 1p3a_1_E DATA FIRST_RESID 638 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKHV 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 0.000 177.292 177.300 -0.013 0.000 1.155 638 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 638 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 639 H N 2.744 121.762 119.070 -0.086 0.000 2.683 639 H HA 0.522 5.078 4.556 0.000 0.000 0.339 639 H C -0.328 174.897 175.328 -0.172 0.000 1.081 639 H CA 0.406 56.365 56.048 -0.149 0.000 1.432 639 H CB 1.050 30.706 29.762 -0.175 0.000 1.462 639 H HN 0.406 nan 8.280 nan 0.000 0.557 640 R N 5.003 125.256 120.500 -0.411 0.000 2.542 640 R HA 0.134 4.474 4.340 0.000 0.000 0.284 640 R C -1.552 174.558 176.300 -0.317 0.000 1.167 640 R CA -0.570 55.402 56.100 -0.213 0.000 1.000 640 R CB 0.613 30.846 30.300 -0.112 0.000 1.229 640 R HN 0.478 nan 8.270 nan 0.000 0.416 641 Y N 2.872 123.183 120.300 0.018 0.000 2.425 641 Y HA 0.214 4.764 4.550 0.000 0.000 0.331 641 Y C 0.963 176.856 175.900 -0.012 0.000 1.157 641 Y CA 0.048 58.156 58.100 0.012 0.000 1.372 641 Y CB 0.711 39.211 38.460 0.066 0.000 1.253 641 Y HN 0.293 nan 8.280 nan 0.000 0.536 642 R N 4.529 125.106 120.500 0.127 0.000 2.679 642 R HA 0.090 4.430 4.340 0.000 0.000 0.268 642 R C -2.316 174.033 176.300 0.081 0.000 1.044 642 R CA -1.619 54.520 56.100 0.066 0.000 1.105 642 R CB -0.340 29.984 30.300 0.041 0.000 0.989 642 R HN 0.427 nan 8.270 nan 0.000 0.447 643 P HA -0.092 nan 4.420 nan 0.000 0.261 643 P C 0.425 177.742 177.300 0.029 0.000 1.183 643 P CA 0.799 63.922 63.100 0.038 0.000 0.761 643 P CB 0.778 32.491 31.700 0.021 0.000 0.785 644 G N 2.728 111.542 108.800 0.024 0.000 2.218 644 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 644 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 644 G C 0.983 175.884 174.900 0.001 0.000 0.994 644 G CA 0.346 45.452 45.100 0.009 0.000 0.637 644 G HN 0.458 nan 8.290 nan 0.000 0.505 645 T N 0.801 115.360 114.554 0.008 0.000 2.851 645 T HA 0.066 4.416 4.350 0.000 0.000 0.262 645 T C 2.501 177.139 174.700 -0.103 0.000 1.043 645 T CA 1.719 63.801 62.100 -0.028 0.000 1.140 645 T CB -0.057 68.827 68.868 0.026 0.000 0.872 645 T HN 0.282 nan 8.240 nan 0.000 0.446 646 V N 1.901 121.758 119.914 -0.095 0.000 2.453 646 V HA -0.068 4.052 4.120 0.000 0.000 0.247 646 V C 2.916 178.975 176.094 -0.059 0.000 1.048 646 V CA 1.411 63.641 62.300 -0.117 0.000 1.049 646 V CB -1.247 30.541 31.823 -0.059 0.000 0.672 646 V HN 0.488 nan 8.190 nan 0.000 0.457 647 A N 0.007 122.809 122.820 -0.030 0.000 1.908 647 A HA -0.177 4.143 4.320 0.000 0.000 0.218 647 A C 2.261 179.835 177.584 -0.015 0.000 1.181 647 A CA 1.875 53.903 52.037 -0.015 0.000 0.627 647 A CB -0.538 18.454 19.000 -0.013 0.000 0.818 647 A HN 0.489 nan 8.150 nan 0.000 0.445 648 L N -1.462 119.744 121.223 -0.027 0.000 2.056 648 L HA -0.158 4.182 4.340 0.000 0.000 0.207 648 L C 2.882 179.728 176.870 -0.039 0.000 1.078 648 L CA 1.214 56.038 54.840 -0.026 0.000 0.749 648 L CB -0.463 41.580 42.059 -0.027 0.000 0.901 648 L HN 0.394 nan 8.230 nan 0.000 0.433 649 R N 0.303 120.762 120.500 -0.068 0.000 2.112 649 R HA -0.227 4.113 4.340 0.000 0.000 0.242 649 R C 2.094 178.351 176.300 -0.072 0.000 1.137 649 R CA 2.050 58.094 56.100 -0.092 0.000 0.944 649 R CB -0.262 29.952 30.300 -0.143 0.000 0.857 649 R HN 0.500 nan 8.270 nan 0.000 0.435 650 E N -0.137 120.047 120.200 -0.027 0.000 2.152 650 E HA -0.135 4.215 4.350 0.000 0.000 0.192 650 E C 2.096 178.764 176.600 0.113 0.000 0.983 650 E CA 0.909 57.339 56.400 0.051 0.000 0.818 650 E CB -0.058 29.738 29.700 0.160 0.000 0.758 650 E HN 0.392 nan 8.360 nan 0.000 0.467 651 I N 0.910 121.514 120.570 0.057 0.000 2.142 651 I HA -0.286 3.884 4.170 0.000 0.000 0.240 651 I C 2.591 178.722 176.117 0.023 0.000 1.078 651 I CA 1.186 62.518 61.300 0.054 0.000 1.343 651 I CB -0.298 37.713 38.000 0.018 0.000 1.046 651 I HN 0.017 nan 8.210 nan 0.000 0.405 652 R N 0.314 120.804 120.500 -0.016 0.000 2.096 652 R HA -0.238 4.102 4.340 0.000 0.000 0.240 652 R C 2.482 178.739 176.300 -0.073 0.000 1.139 652 R CA 1.842 57.919 56.100 -0.038 0.000 0.952 652 R CB -0.465 29.805 30.300 -0.049 0.000 0.854 652 R HN 0.328 nan 8.270 nan 0.000 0.436 653 R N 0.105 120.525 120.500 -0.133 0.000 2.103 653 R HA -0.213 4.127 4.340 0.000 0.000 0.234 653 R C 1.997 178.110 176.300 -0.311 0.000 1.132 653 R CA 2.058 57.994 56.100 -0.274 0.000 0.925 653 R CB -0.495 29.529 30.300 -0.459 0.000 0.842 653 R HN 0.286 nan 8.270 nan 0.000 0.430 654 Y N 0.628 120.908 120.300 -0.033 0.000 2.421 654 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 654 Y C 2.297 178.184 175.900 -0.023 0.000 1.136 654 Y CA 1.054 59.136 58.100 -0.029 0.000 1.255 654 Y CB 0.124 38.563 38.460 -0.035 0.000 0.991 654 Y HN 0.287 nan 8.280 nan 0.000 0.552 655 Q N -0.174 119.668 119.800 0.070 0.000 2.451 655 Q HA -0.080 4.261 4.340 0.000 0.000 0.206 655 Q C 1.534 177.542 176.000 0.013 0.000 0.947 655 Q CA 0.666 56.495 55.803 0.043 0.000 0.937 655 Q CB 0.106 28.861 28.738 0.028 0.000 1.025 655 Q HN 0.517 nan 8.270 nan 0.000 0.511 656 K N 0.355 120.748 120.400 -0.013 0.000 2.202 656 K HA 0.025 4.345 4.320 0.000 0.000 0.201 656 K C 1.267 177.857 176.600 -0.017 0.000 1.051 656 K CA 0.498 56.770 56.287 -0.025 0.000 0.977 656 K CB 0.399 32.868 32.500 -0.051 0.000 0.792 656 K HN 0.067 nan 8.250 nan 0.000 0.469 657 S N 0.094 115.785 115.700 -0.016 0.000 2.661 657 S HA 0.122 4.592 4.470 0.000 0.000 0.265 657 S C 0.808 175.427 174.600 0.031 0.000 1.225 657 S CA -0.030 58.172 58.200 0.003 0.000 0.986 657 S CB 1.233 64.435 63.200 0.003 0.000 1.008 657 S HN 0.265 nan 8.310 nan 0.000 0.565 658 T N -3.346 111.226 114.554 0.030 0.000 3.253 658 T HA 0.278 4.628 4.350 0.000 0.000 0.299 658 T C -0.565 174.148 174.700 0.023 0.000 0.927 658 T CA -0.489 61.627 62.100 0.026 0.000 0.926 658 T CB -0.544 68.332 68.868 0.013 0.000 1.183 658 T HN 0.695 nan 8.240 nan 0.000 0.557 659 E N 2.039 122.258 120.200 0.033 0.000 2.390 659 E HA 0.552 4.902 4.350 0.000 0.000 0.261 659 E C -0.229 176.378 176.600 0.013 0.000 1.076 659 E CA -0.788 55.625 56.400 0.021 0.000 0.905 659 E CB 0.427 30.145 29.700 0.030 0.000 0.984 659 E HN 0.328 nan 8.360 nan 0.000 0.427 660 L N 2.100 123.311 121.223 -0.019 0.000 2.485 660 L HA -0.035 4.305 4.340 0.000 0.000 0.275 660 L C 0.683 177.532 176.870 -0.035 0.000 1.207 660 L CA 0.118 54.927 54.840 -0.051 0.000 0.855 660 L CB 0.099 42.098 42.059 -0.101 0.000 1.114 660 L HN 0.579 nan 8.230 nan 0.000 0.485 661 L N 4.356 125.548 121.223 -0.052 0.000 2.628 661 L HA 0.315 4.655 4.340 0.000 0.000 0.229 661 L C 0.150 176.985 176.870 -0.059 0.000 1.137 661 L CA 0.127 54.927 54.840 -0.065 0.000 0.909 661 L CB -0.101 41.881 42.059 -0.128 0.000 1.137 661 L HN 0.482 nan 8.230 nan 0.000 0.470 662 I N 0.301 120.838 120.570 -0.056 0.000 2.433 662 I HA 0.293 4.463 4.170 0.000 0.000 0.292 662 I C 0.124 176.236 176.117 -0.008 0.000 1.001 662 I CA -0.925 60.362 61.300 -0.021 0.000 1.119 662 I CB 1.371 39.362 38.000 -0.015 0.000 1.289 662 I HN 0.019 nan 8.210 nan 0.000 0.438 663 R N 5.358 125.873 120.500 0.026 0.000 2.537 663 R HA -0.011 4.329 4.340 0.000 0.000 0.281 663 R C 0.890 177.225 176.300 0.058 0.000 0.988 663 R CA 0.249 56.369 56.100 0.034 0.000 1.077 663 R CB 0.255 30.578 30.300 0.038 0.000 0.932 663 R HN 0.652 nan 8.270 nan 0.000 0.409 664 K N 1.663 122.088 120.400 0.041 0.000 1.973 664 K HA -0.192 4.129 4.320 0.000 0.000 0.212 664 K C 1.944 178.604 176.600 0.099 0.000 1.047 664 K CA 1.091 57.413 56.287 0.060 0.000 0.937 664 K CB -0.252 32.266 32.500 0.029 0.000 0.721 664 K HN 0.209 nan 8.250 nan 0.000 0.440 665 L N 1.890 123.149 121.223 0.061 0.000 2.013 665 L HA -0.135 4.205 4.340 0.000 0.000 0.212 665 L C -1.150 175.748 176.870 0.046 0.000 1.073 665 L CA 1.960 56.828 54.840 0.046 0.000 0.753 665 L CB -1.211 40.864 42.059 0.028 0.000 0.890 665 L HN 0.041 nan 8.230 nan 0.000 0.432 666 P HA -0.218 nan 4.420 nan 0.000 0.215 666 P C 1.743 179.070 177.300 0.045 0.000 1.153 666 P CA 1.563 64.688 63.100 0.043 0.000 0.853 666 P CB -0.250 31.483 31.700 0.054 0.000 0.788 667 F N 0.310 120.239 119.950 -0.034 0.000 2.146 667 F HA -0.178 4.349 4.527 0.000 0.000 0.298 667 F C 2.458 178.213 175.800 -0.076 0.000 1.096 667 F CA 1.500 59.473 58.000 -0.045 0.000 1.275 667 F CB -0.569 38.409 39.000 -0.036 0.000 1.008 667 F HN -0.135 nan 8.300 nan 0.000 0.480 668 Q N 0.189 120.020 119.800 0.051 0.000 2.124 668 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 668 Q C 2.403 178.284 176.000 -0.200 0.000 0.977 668 Q CA 1.577 57.332 55.803 -0.080 0.000 0.850 668 Q CB -0.118 28.616 28.738 -0.006 0.000 0.901 668 Q HN 0.403 nan 8.270 nan 0.000 0.429 669 R N -0.068 120.352 120.500 -0.135 0.000 2.073 669 R HA -0.165 4.175 4.340 0.000 0.000 0.234 669 R C 2.410 178.596 176.300 -0.191 0.000 1.134 669 R CA 1.333 57.354 56.100 -0.131 0.000 0.952 669 R CB -0.479 29.775 30.300 -0.077 0.000 0.850 669 R HN 0.271 nan 8.270 nan 0.000 0.433 670 L N 0.859 121.933 121.223 -0.249 0.000 2.127 670 L HA -0.151 4.189 4.340 0.000 0.000 0.211 670 L C 1.976 178.630 176.870 -0.360 0.000 1.089 670 L CA 1.470 56.136 54.840 -0.291 0.000 0.757 670 L CB -0.124 41.728 42.059 -0.345 0.000 0.899 670 L HN -0.071 nan 8.230 nan 0.000 0.434 671 V N -0.529 119.095 119.914 -0.483 0.000 2.323 671 V HA -0.210 3.910 4.120 0.000 0.000 0.244 671 V C 2.674 178.533 176.094 -0.392 0.000 1.041 671 V CA 1.854 63.864 62.300 -0.483 0.000 1.025 671 V CB -0.499 30.973 31.823 -0.584 0.000 0.656 671 V HN 0.415 nan 8.190 nan 0.000 0.451 672 R N -0.202 120.070 120.500 -0.380 0.000 2.105 672 R HA -0.206 4.135 4.340 0.000 0.000 0.239 672 R C 2.380 178.629 176.300 -0.086 0.000 1.135 672 R CA 1.856 57.816 56.100 -0.234 0.000 0.967 672 R CB -0.299 29.902 30.300 -0.166 0.000 0.861 672 R HN 0.652 nan 8.270 nan 0.000 0.442 673 E N 0.982 121.119 120.200 -0.105 0.000 2.017 673 E HA -0.215 4.135 4.350 0.000 0.000 0.193 673 E C 1.920 178.501 176.600 -0.031 0.000 0.997 673 E CA 1.415 57.781 56.400 -0.057 0.000 0.804 673 E CB -0.077 29.579 29.700 -0.073 0.000 0.757 673 E HN 0.273 nan 8.360 nan 0.000 0.448 674 I N 1.069 121.601 120.570 -0.064 0.000 2.264 674 I HA -0.277 3.893 4.170 0.000 0.000 0.248 674 I C 2.581 178.716 176.117 0.031 0.000 1.111 674 I CA 1.026 62.306 61.300 -0.032 0.000 1.382 674 I CB -0.324 37.627 38.000 -0.082 0.000 1.060 674 I HN 0.220 nan 8.210 nan 0.000 0.418 675 A N 0.215 123.063 122.820 0.046 0.000 1.873 675 A HA -0.235 4.085 4.320 0.000 0.000 0.215 675 A C 2.322 180.030 177.584 0.207 0.000 1.186 675 A CA 1.530 53.670 52.037 0.172 0.000 0.616 675 A CB -0.599 18.613 19.000 0.353 0.000 0.823 675 A HN 0.508 nan 8.150 nan 0.000 0.442 676 Q N -0.336 119.552 119.800 0.146 0.000 2.472 676 Q HA -0.104 4.236 4.340 0.000 0.000 0.208 676 Q C -0.373 175.684 176.000 0.095 0.000 0.958 676 Q CA 1.042 56.917 55.803 0.121 0.000 0.932 676 Q CB -0.148 28.643 28.738 0.088 0.000 1.007 676 Q HN 0.455 nan 8.270 nan 0.000 0.508 677 D N 0.009 120.469 120.400 0.100 0.000 2.587 677 D HA 0.124 4.765 4.640 0.000 0.000 0.233 677 D C -0.193 176.195 176.300 0.147 0.000 1.213 677 D CA -0.077 53.971 54.000 0.080 0.000 0.827 677 D CB -0.021 40.807 40.800 0.047 0.000 1.006 677 D HN 0.260 nan 8.370 nan 0.000 0.490 678 F N -0.371 119.587 119.950 0.013 0.000 2.764 678 F HA 0.241 4.769 4.527 0.000 0.000 0.342 678 F C 0.020 175.826 175.800 0.011 0.000 0.873 678 F CA 0.156 58.163 58.000 0.012 0.000 1.086 678 F CB 0.900 39.911 39.000 0.018 0.000 0.937 678 F HN -0.342 nan 8.300 nan 0.000 0.623 679 K N 0.321 120.803 120.400 0.136 0.000 2.658 679 K HA 0.346 4.666 4.320 0.000 0.000 0.293 679 K C -1.020 175.621 176.600 0.069 0.000 1.026 679 K CA 0.256 56.568 56.287 0.042 0.000 0.871 679 K CB 1.456 34.023 32.500 0.112 0.000 1.524 679 K HN 0.148 nan 8.250 nan 0.000 0.400 680 T N -2.168 112.405 114.554 0.032 0.000 2.841 680 T HA 0.427 4.777 4.350 0.000 0.000 0.276 680 T C -0.423 174.294 174.700 0.028 0.000 1.003 680 T CA -0.166 61.954 62.100 0.034 0.000 0.995 680 T CB 0.810 69.687 68.868 0.014 0.000 1.260 680 T HN 0.622 nan 8.240 nan 0.000 0.581 681 D N -0.171 120.246 120.400 0.027 0.000 2.692 681 D HA -0.110 4.530 4.640 0.000 0.000 0.233 681 D C -0.899 175.408 176.300 0.012 0.000 1.172 681 D CA 0.600 54.611 54.000 0.019 0.000 0.636 681 D CB -1.373 39.430 40.800 0.006 0.000 1.028 681 D HN 0.487 nan 8.370 nan 0.000 0.419 682 L N 0.374 121.616 121.223 0.032 0.000 2.287 682 L HA 0.485 4.825 4.340 0.000 0.000 0.287 682 L C 0.861 177.740 176.870 0.014 0.000 1.022 682 L CA -0.692 54.141 54.840 -0.012 0.000 0.814 682 L CB 1.336 43.394 42.059 -0.002 0.000 1.217 682 L HN -0.065 nan 8.230 nan 0.000 0.420 683 R N 2.412 122.870 120.500 -0.070 0.000 2.643 683 R HA 0.628 4.968 4.340 0.000 0.000 0.272 683 R C -1.369 174.835 176.300 -0.159 0.000 0.995 683 R CA -0.503 55.597 56.100 -0.000 0.000 1.032 683 R CB 1.647 31.948 30.300 0.001 0.000 1.126 683 R HN 0.264 nan 8.270 nan 0.000 0.505 684 F N 0.698 120.657 119.950 0.015 0.000 2.529 684 F HA 0.279 4.806 4.527 0.000 0.000 0.320 684 F C 0.326 176.137 175.800 0.018 0.000 1.118 684 F CA -0.683 57.327 58.000 0.017 0.000 0.915 684 F CB 1.988 40.999 39.000 0.018 0.000 1.161 684 F HN 0.238 nan 8.300 nan 0.000 0.445 685 Q N 1.127 121.020 119.800 0.156 0.000 2.394 685 Q HA 0.137 4.477 4.340 0.000 0.000 0.248 685 Q C 1.151 177.240 176.000 0.148 0.000 0.992 685 Q CA 0.223 56.091 55.803 0.108 0.000 0.888 685 Q CB 1.226 30.003 28.738 0.065 0.000 1.257 685 Q HN 0.879 nan 8.270 nan 0.000 0.462 686 S N 0.135 115.896 115.700 0.102 0.000 2.368 686 S HA -0.170 4.300 4.470 0.000 0.000 0.224 686 S C 1.757 176.408 174.600 0.086 0.000 1.029 686 S CA 1.452 59.706 58.200 0.090 0.000 0.988 686 S CB -0.305 62.931 63.200 0.060 0.000 0.838 686 S HN 0.659 nan 8.310 nan 0.000 0.462 687 S N 2.372 118.115 115.700 0.072 0.000 2.515 687 S HA 0.297 4.767 4.470 0.000 0.000 0.231 687 S C 1.935 176.582 174.600 0.077 0.000 0.987 687 S CA 0.511 58.746 58.200 0.059 0.000 0.936 687 S CB -0.612 62.613 63.200 0.041 0.000 0.766 687 S HN 0.732 nan 8.310 nan 0.000 0.528 688 A N 1.801 124.690 122.820 0.115 0.000 1.897 688 A HA 0.098 4.418 4.320 0.000 0.000 0.215 688 A C 2.261 179.952 177.584 0.179 0.000 1.181 688 A CA 1.404 53.535 52.037 0.157 0.000 0.620 688 A CB -0.868 18.263 19.000 0.219 0.000 0.821 688 A HN 0.435 nan 8.150 nan 0.000 0.443 689 V N -0.329 119.686 119.914 0.169 0.000 2.809 689 V HA -0.177 3.943 4.120 0.000 0.000 0.256 689 V C 2.395 178.567 176.094 0.131 0.000 1.080 689 V CA 1.406 63.787 62.300 0.135 0.000 1.102 689 V CB -0.718 31.152 31.823 0.079 0.000 0.705 689 V HN 0.453 nan 8.190 nan 0.000 0.475 690 M N 0.081 119.726 119.600 0.074 0.000 2.334 690 M HA 0.119 4.599 4.480 0.000 0.000 0.266 690 M C 2.379 178.679 176.300 -0.000 0.000 1.082 690 M CA 1.608 56.916 55.300 0.013 0.000 1.141 690 M CB -1.089 31.517 32.600 0.010 0.000 1.380 690 M HN 0.400 nan 8.290 nan 0.000 0.440 691 A N 0.388 123.230 122.820 0.038 0.000 1.930 691 A HA -0.092 4.228 4.320 0.000 0.000 0.217 691 A C 2.235 179.842 177.584 0.038 0.000 1.175 691 A CA 1.187 53.244 52.037 0.033 0.000 0.627 691 A CB -0.830 18.199 19.000 0.048 0.000 0.815 691 A HN 0.443 nan 8.150 nan 0.000 0.443 692 L N -1.086 120.189 121.223 0.086 0.000 2.141 692 L HA -0.177 4.163 4.340 0.000 0.000 0.209 692 L C 2.804 179.740 176.870 0.110 0.000 1.094 692 L CA 1.546 56.472 54.840 0.143 0.000 0.763 692 L CB -0.287 41.914 42.059 0.236 0.000 0.908 692 L HN 0.558 nan 8.230 nan 0.000 0.437 693 Q N -0.446 119.287 119.800 -0.112 0.000 2.137 693 Q HA -0.156 4.185 4.340 0.000 0.000 0.198 693 Q C 2.057 177.897 176.000 -0.267 0.000 0.960 693 Q CA 0.734 56.190 55.803 -0.579 0.000 0.847 693 Q CB 0.299 28.507 28.738 -0.885 0.000 0.915 693 Q HN 0.348 nan 8.270 nan 0.000 0.448 694 E N 0.457 120.578 120.200 -0.132 0.000 2.038 694 E HA -0.195 4.155 4.350 0.000 0.000 0.195 694 E C 1.845 178.430 176.600 -0.024 0.000 1.000 694 E CA 1.308 57.667 56.400 -0.067 0.000 0.803 694 E CB -0.263 29.417 29.700 -0.033 0.000 0.750 694 E HN 0.444 nan 8.360 nan 0.000 0.448 695 A N 0.832 123.653 122.820 0.002 0.000 1.902 695 A HA -0.143 4.177 4.320 0.000 0.000 0.217 695 A C 2.514 180.145 177.584 0.078 0.000 1.181 695 A CA 1.860 53.920 52.037 0.038 0.000 0.623 695 A CB -0.477 18.543 19.000 0.034 0.000 0.818 695 A HN 0.186 nan 8.150 nan 0.000 0.443 696 S N -0.253 115.489 115.700 0.071 0.000 2.355 696 S HA -0.144 4.326 4.470 0.000 0.000 0.222 696 S C 1.879 176.558 174.600 0.132 0.000 1.031 696 S CA 1.390 59.672 58.200 0.136 0.000 0.993 696 S CB -0.304 63.009 63.200 0.189 0.000 0.859 696 S HN 0.673 nan 8.310 nan 0.000 0.453 697 E N 1.357 121.577 120.200 0.032 0.000 2.047 697 E HA -0.100 4.250 4.350 0.000 0.000 0.191 697 E C 2.451 179.079 176.600 0.046 0.000 0.987 697 E CA 0.974 57.389 56.400 0.026 0.000 0.799 697 E CB -0.303 29.376 29.700 -0.034 0.000 0.752 697 E HN 0.483 nan 8.360 nan 0.000 0.449 698 A N 1.308 124.157 122.820 0.047 0.000 1.873 698 A HA -0.258 4.062 4.320 0.000 0.000 0.218 698 A C 2.103 179.720 177.584 0.055 0.000 1.193 698 A CA 1.796 53.862 52.037 0.048 0.000 0.629 698 A CB -1.017 18.014 19.000 0.052 0.000 0.826 698 A HN 0.402 nan 8.150 nan 0.000 0.447 699 Y N 0.365 120.655 120.300 -0.017 0.000 2.097 699 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 699 Y C 2.049 177.911 175.900 -0.063 0.000 1.152 699 Y CA 2.014 60.095 58.100 -0.033 0.000 1.136 699 Y CB -0.398 38.045 38.460 -0.029 0.000 0.975 699 Y HN 0.223 nan 8.280 nan 0.000 0.498 700 L N -1.278 119.859 121.223 -0.143 0.000 2.056 700 L HA -0.216 4.124 4.340 0.000 0.000 0.207 700 L C 2.377 179.125 176.870 -0.204 0.000 1.078 700 L CA 1.162 55.834 54.840 -0.281 0.000 0.749 700 L CB -0.724 41.313 42.059 -0.038 0.000 0.901 700 L HN 0.116 nan 8.230 nan 0.000 0.433 701 V N 0.070 119.989 119.914 0.008 0.000 2.392 701 V HA -0.317 3.803 4.120 0.000 0.000 0.249 701 V C 2.731 178.833 176.094 0.013 0.000 1.059 701 V CA 1.789 64.156 62.300 0.111 0.000 1.051 701 V CB -0.926 30.939 31.823 0.070 0.000 0.658 701 V HN 0.491 nan 8.190 nan 0.000 0.455 702 A N -0.035 122.725 122.820 -0.101 0.000 1.845 702 A HA -0.216 4.104 4.320 0.000 0.000 0.215 702 A C 2.180 179.642 177.584 -0.203 0.000 1.195 702 A CA 2.172 54.129 52.037 -0.133 0.000 0.616 702 A CB -0.718 18.182 19.000 -0.166 0.000 0.832 702 A HN 0.427 nan 8.150 nan 0.000 0.443 703 L N -0.958 120.019 121.223 -0.410 0.000 1.990 703 L HA -0.159 4.182 4.340 0.000 0.000 0.213 703 L C 2.308 179.005 176.870 -0.289 0.000 1.072 703 L CA 2.014 56.584 54.840 -0.450 0.000 0.755 703 L CB -0.967 40.663 42.059 -0.715 0.000 0.889 703 L HN 0.445 nan 8.230 nan 0.000 0.432 704 F N 0.103 119.974 119.950 -0.132 0.000 2.154 704 F HA -0.264 4.263 4.527 0.000 0.000 0.301 704 F C 2.379 178.142 175.800 -0.061 0.000 1.087 704 F CA 1.522 59.474 58.000 -0.080 0.000 1.274 704 F CB -0.294 38.666 39.000 -0.067 0.000 1.009 704 F HN 0.270 nan 8.300 nan 0.000 0.485 705 E N 0.185 120.451 120.200 0.109 0.000 2.051 705 E HA -0.215 4.135 4.350 0.000 0.000 0.192 705 E C 1.598 178.213 176.600 0.025 0.000 0.991 705 E CA 1.522 57.956 56.400 0.057 0.000 0.799 705 E CB -0.384 29.331 29.700 0.026 0.000 0.748 705 E HN 0.398 nan 8.360 nan 0.000 0.449 706 D N 0.540 120.933 120.400 -0.013 0.000 2.123 706 D HA -0.121 4.519 4.640 0.000 0.000 0.196 706 D C 1.992 178.285 176.300 -0.012 0.000 0.992 706 D CA 1.470 55.453 54.000 -0.028 0.000 0.833 706 D CB -0.563 40.200 40.800 -0.062 0.000 0.954 706 D HN 0.071 nan 8.370 nan 0.000 0.455 707 T N 0.342 114.897 114.554 0.002 0.000 2.746 707 T HA -0.173 4.177 4.350 0.000 0.000 0.267 707 T C 1.690 176.426 174.700 0.060 0.000 1.039 707 T CA 1.363 63.483 62.100 0.033 0.000 1.142 707 T CB -0.339 68.574 68.868 0.075 0.000 0.866 707 T HN 0.092 nan 8.240 nan 0.000 0.444 708 N N 0.875 119.621 118.700 0.076 0.000 2.223 708 N HA 0.018 4.758 4.740 0.000 0.000 0.185 708 N C 1.712 177.250 175.510 0.048 0.000 1.016 708 N CA 0.949 54.038 53.050 0.066 0.000 0.863 708 N CB -0.441 38.083 38.487 0.063 0.000 0.983 708 N HN 0.349 nan 8.380 nan 0.000 0.429 709 L N -0.468 120.775 121.223 0.033 0.000 2.027 709 L HA -0.193 4.147 4.340 0.000 0.000 0.206 709 L C 2.334 179.224 176.870 0.034 0.000 1.074 709 L CA 0.988 55.844 54.840 0.027 0.000 0.745 709 L CB -0.543 41.518 42.059 0.004 0.000 0.898 709 L HN 0.308 nan 8.230 nan 0.000 0.433 710 C N -0.273 119.035 119.300 0.012 0.000 2.413 710 C HA -0.197 4.263 4.460 0.000 0.000 0.276 710 C C 3.115 178.133 174.990 0.046 0.000 1.248 710 C CA 0.700 59.725 59.018 0.011 0.000 1.742 710 C CB -1.165 26.567 27.740 -0.013 0.000 2.017 710 C HN 0.631 nan 8.230 nan 0.000 0.481 711 A N 0.599 123.443 122.820 0.040 0.000 1.877 711 A HA -0.136 4.184 4.320 0.000 0.000 0.216 711 A C 1.984 179.591 177.584 0.039 0.000 1.186 711 A CA 1.726 53.785 52.037 0.037 0.000 0.620 711 A CB -0.617 18.432 19.000 0.081 0.000 0.822 711 A HN 0.621 nan 8.150 nan 0.000 0.443 712 I N -1.192 119.416 120.570 0.063 0.000 2.493 712 I HA -0.231 3.939 4.170 0.000 0.000 0.254 712 I C 2.457 178.608 176.117 0.055 0.000 1.160 712 I CA 1.351 62.688 61.300 0.061 0.000 1.445 712 I CB -0.491 37.544 38.000 0.058 0.000 1.086 712 I HN 0.539 nan 8.210 nan 0.000 0.433 713 H N 1.442 120.491 119.070 -0.036 0.000 2.428 713 H HA -0.026 4.530 4.556 0.000 0.000 0.296 713 H C 2.112 177.393 175.328 -0.078 0.000 1.062 713 H CA 1.394 57.416 56.048 -0.044 0.000 1.350 713 H CB 0.440 30.176 29.762 -0.043 0.000 1.403 713 H HN 0.333 nan 8.280 nan 0.000 0.533 714 A N 0.663 123.416 122.820 -0.111 0.000 2.208 714 A HA 0.046 4.366 4.320 0.000 0.000 0.209 714 A C 1.075 178.496 177.584 -0.271 0.000 1.161 714 A CA 0.563 52.410 52.037 -0.317 0.000 0.782 714 A CB -0.032 18.628 19.000 -0.566 0.000 0.816 714 A HN 0.512 nan 8.150 nan 0.000 0.477 715 K N -0.972 119.385 120.400 -0.071 0.000 3.299 715 K HA -0.144 4.177 4.320 0.000 0.000 0.284 715 K C -0.873 175.929 176.600 0.336 0.000 1.235 715 K CA 0.821 57.159 56.287 0.085 0.000 0.833 715 K CB -1.851 30.685 32.500 0.060 0.000 1.330 715 K HN 0.708 nan 8.250 nan 0.000 0.510 716 H N -1.228 117.846 119.070 0.008 0.000 2.737 716 H HA 0.454 5.010 4.556 0.000 0.000 0.358 716 H C 1.147 176.484 175.328 0.015 0.000 1.187 716 H CA -0.513 55.542 56.048 0.011 0.000 1.221 716 H CB 1.432 31.205 29.762 0.018 0.000 1.799 716 H HN -0.053 nan 8.280 nan 0.000 0.568 717 V N -2.437 117.556 119.914 0.132 0.000 3.398 717 V HA 0.292 4.412 4.120 0.000 0.000 0.298 717 V C 0.210 176.340 176.094 0.061 0.000 1.496 717 V CA -0.091 62.254 62.300 0.075 0.000 1.044 717 V CB 0.070 31.917 31.823 0.040 0.000 0.880 717 V HN 0.551 nan 8.190 nan 0.000 0.443 718 T N 4.918 119.518 114.554 0.078 0.000 2.770 718 T HA 0.627 4.977 4.350 0.000 0.000 0.297 718 T C 0.102 174.854 174.700 0.087 0.000 0.997 718 T CA -0.138 61.995 62.100 0.056 0.000 0.949 718 T CB 1.285 70.169 68.868 0.028 0.000 0.941 718 T HN 0.524 nan 8.240 nan 0.000 0.457 719 I N 1.978 122.591 120.570 0.071 0.000 2.598 719 I HA 0.322 4.492 4.170 0.000 0.000 0.284 719 I C 0.049 176.220 176.117 0.090 0.000 1.140 719 I CA -0.025 61.329 61.300 0.091 0.000 1.420 719 I CB 0.110 38.177 38.000 0.111 0.000 1.387 719 I HN 0.419 nan 8.210 nan 0.000 0.553 720 M N 6.303 125.959 119.600 0.094 0.000 2.762 720 M HA 0.399 4.879 4.480 0.000 0.000 0.306 720 M C -1.787 174.555 176.300 0.070 0.000 1.223 720 M CA -1.707 53.642 55.300 0.082 0.000 0.896 720 M CB 1.336 33.992 32.600 0.094 0.000 1.684 720 M HN 0.244 nan 8.290 nan 0.000 0.491 721 P HA -0.213 nan 4.420 nan 0.000 0.216 721 P C 0.985 178.306 177.300 0.036 0.000 1.150 721 P CA 1.607 64.735 63.100 0.047 0.000 0.843 721 P CB -0.103 31.621 31.700 0.040 0.000 0.787 722 K N -0.837 119.585 120.400 0.037 0.000 2.211 722 K HA -0.144 4.177 4.320 0.000 0.000 0.203 722 K C 1.223 177.836 176.600 0.021 0.000 1.050 722 K CA 1.518 57.821 56.287 0.027 0.000 0.945 722 K CB -0.737 31.780 32.500 0.029 0.000 0.732 722 K HN 0.078 nan 8.250 nan 0.000 0.451 723 D N 1.828 122.246 120.400 0.030 0.000 2.097 723 D HA -0.095 4.545 4.640 0.000 0.000 0.195 723 D C 2.128 178.433 176.300 0.008 0.000 0.989 723 D CA 1.227 55.240 54.000 0.023 0.000 0.827 723 D CB -0.121 40.705 40.800 0.044 0.000 0.966 723 D HN 0.300 nan 8.370 nan 0.000 0.456 724 I N 1.009 121.586 120.570 0.011 0.000 2.286 724 I HA -0.263 3.907 4.170 0.000 0.000 0.248 724 I C 2.448 178.552 176.117 -0.022 0.000 1.115 724 I CA 1.016 62.305 61.300 -0.020 0.000 1.392 724 I CB -0.373 37.614 38.000 -0.021 0.000 1.065 724 I HN 0.014 nan 8.210 nan 0.000 0.418 725 Q N 0.361 120.158 119.800 -0.005 0.000 2.084 725 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 725 Q C 2.328 178.322 176.000 -0.010 0.000 0.978 725 Q CA 1.363 57.163 55.803 -0.004 0.000 0.844 725 Q CB -0.248 28.492 28.738 0.004 0.000 0.898 725 Q HN 0.374 nan 8.270 nan 0.000 0.426 726 L N 0.889 122.105 121.223 -0.011 0.000 2.017 726 L HA -0.133 4.207 4.340 0.000 0.000 0.208 726 L C 2.195 179.047 176.870 -0.030 0.000 1.073 726 L CA 2.165 56.993 54.840 -0.019 0.000 0.745 726 L CB -0.966 41.080 42.059 -0.022 0.000 0.894 726 L HN 0.120 nan 8.230 nan 0.000 0.432 727 A N -0.236 122.564 122.820 -0.035 0.000 1.851 727 A HA -0.242 4.078 4.320 0.000 0.000 0.216 727 A C 2.392 179.951 177.584 -0.041 0.000 1.195 727 A CA 1.961 53.970 52.037 -0.046 0.000 0.622 727 A CB -0.698 18.268 19.000 -0.057 0.000 0.831 727 A HN 0.485 nan 8.150 nan 0.000 0.444 728 R N -0.835 119.643 120.500 -0.036 0.000 2.117 728 R HA -0.193 4.148 4.340 0.000 0.000 0.243 728 R C 2.463 178.760 176.300 -0.005 0.000 1.143 728 R CA 1.820 57.911 56.100 -0.016 0.000 0.968 728 R CB -0.492 29.804 30.300 -0.007 0.000 0.863 728 R HN 0.688 nan 8.270 nan 0.000 0.444 729 R N 0.837 121.331 120.500 -0.010 0.000 2.064 729 R HA -0.057 4.283 4.340 0.000 0.000 0.228 729 R C 2.399 178.692 176.300 -0.012 0.000 1.144 729 R CA 1.363 57.459 56.100 -0.008 0.000 0.932 729 R CB -0.373 29.922 30.300 -0.009 0.000 0.833 729 R HN 0.099 nan 8.270 nan 0.000 0.429 730 I N 0.647 121.205 120.570 -0.021 0.000 2.248 730 I HA -0.302 3.868 4.170 0.000 0.000 0.248 730 I C 2.599 178.705 176.117 -0.019 0.000 1.107 730 I CA 1.380 62.666 61.300 -0.025 0.000 1.373 730 I CB -0.275 37.701 38.000 -0.039 0.000 1.055 730 I HN 0.275 nan 8.210 nan 0.000 0.418 731 R N 0.676 121.166 120.500 -0.017 0.000 2.159 731 R HA -0.102 4.238 4.340 0.000 0.000 0.237 731 R C 1.066 177.369 176.300 0.005 0.000 1.131 731 R CA 1.076 57.172 56.100 -0.007 0.000 0.982 731 R CB -0.166 30.131 30.300 -0.004 0.000 0.868 731 R HN 0.551 nan 8.270 nan 0.000 0.453 732 G N 0.219 109.021 108.800 0.004 0.000 2.309 732 G HA2 -0.180 3.780 3.960 0.000 0.000 0.183 732 G HA3 -0.180 3.780 3.960 0.000 0.000 0.183 732 G C -0.130 174.777 174.900 0.012 0.000 1.063 732 G CA -0.045 45.059 45.100 0.006 0.000 0.768 732 G HN 0.446 nan 8.290 nan 0.000 0.490 733 E N -1.083 119.125 120.200 0.014 0.000 2.714 733 E HA 0.373 4.723 4.350 0.000 0.000 0.219 733 E C 0.724 177.330 176.600 0.010 0.000 0.979 733 E CA -0.114 56.296 56.400 0.017 0.000 1.092 733 E CB 1.180 30.902 29.700 0.038 0.000 1.049 733 E HN 0.551 nan 8.360 nan 0.000 0.487 734 R N -0.421 120.082 120.500 0.006 0.000 3.247 734 R HA 0.552 4.892 4.340 0.000 0.000 0.272 734 R C -1.759 174.541 176.300 0.001 0.000 0.916 734 R CA 0.155 56.257 56.100 0.003 0.000 0.799 734 R CB 0.529 30.831 30.300 0.003 0.000 1.579 734 R HN 0.079 nan 8.270 nan 0.000 0.469 735 A N 0.000 122.819 122.820 -0.001 0.000 2.254 735 A HA 0.000 4.320 4.320 0.000 0.000 0.244 735 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 735 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486