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 1zla_1_E DATA FIRST_RESID 638 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV HIMPKDIQLA 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 0.007 0.000 1.155 638 P CA 0.000 63.106 63.100 0.010 0.000 0.800 638 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 639 H N 2.889 121.913 119.070 -0.077 0.000 2.607 639 H HA 0.675 5.230 4.556 -0.001 0.000 0.367 639 H C -0.181 175.062 175.328 -0.140 0.000 1.181 639 H CA 0.242 56.211 56.048 -0.133 0.000 1.402 639 H CB 1.375 31.037 29.762 -0.167 0.000 1.474 639 H HN 0.500 nan 8.280 nan 0.000 0.596 640 R N 3.857 124.180 120.500 -0.295 0.000 2.937 640 R HA 0.078 4.418 4.340 -0.001 0.000 0.273 640 R C -1.802 174.358 176.300 -0.234 0.000 1.176 640 R CA -0.467 55.571 56.100 -0.104 0.000 1.132 640 R CB 0.081 30.344 30.300 -0.061 0.000 1.270 640 R HN 0.496 nan 8.270 nan 0.000 0.425 641 Y N 3.006 123.357 120.300 0.085 0.000 2.411 641 Y HA 0.252 4.801 4.550 -0.001 0.000 0.333 641 Y C 1.095 177.002 175.900 0.012 0.000 1.186 641 Y CA 0.035 58.169 58.100 0.057 0.000 1.381 641 Y CB 0.761 39.280 38.460 0.099 0.000 1.273 641 Y HN 0.278 nan 8.280 nan 0.000 0.546 642 R N 4.501 125.096 120.500 0.159 0.000 2.679 642 R HA 0.070 4.409 4.340 -0.001 0.000 0.268 642 R C -2.299 174.057 176.300 0.093 0.000 1.044 642 R CA -1.544 54.608 56.100 0.087 0.000 1.105 642 R CB -0.260 30.077 30.300 0.061 0.000 0.989 642 R HN 0.417 nan 8.270 nan 0.000 0.447 643 P HA -0.057 nan 4.420 nan 0.000 0.262 643 P C 0.409 177.732 177.300 0.039 0.000 1.199 643 P CA 0.668 63.795 63.100 0.046 0.000 0.763 643 P CB 0.920 32.639 31.700 0.033 0.000 0.790 644 G N 2.879 111.695 108.800 0.026 0.000 2.316 644 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.203 644 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.203 644 G C 1.088 175.988 174.900 -0.000 0.000 0.999 644 G CA 0.335 45.443 45.100 0.013 0.000 0.649 644 G HN 0.432 nan 8.290 nan 0.000 0.489 645 T N 1.422 115.981 114.554 0.008 0.000 2.701 645 T HA -0.029 4.320 4.350 -0.001 0.000 0.263 645 T C 2.525 177.155 174.700 -0.116 0.000 1.040 645 T CA 2.133 64.212 62.100 -0.035 0.000 1.147 645 T CB -0.327 68.549 68.868 0.015 0.000 0.865 645 T HN 0.383 nan 8.240 nan 0.000 0.426 646 V N 2.011 121.854 119.914 -0.118 0.000 2.343 646 V HA -0.123 3.997 4.120 -0.001 0.000 0.247 646 V C 2.947 178.993 176.094 -0.080 0.000 1.051 646 V CA 1.484 63.700 62.300 -0.139 0.000 1.036 646 V CB -1.431 30.342 31.823 -0.083 0.000 0.654 646 V HN 0.512 nan 8.190 nan 0.000 0.451 647 A N 0.132 122.925 122.820 -0.046 0.000 1.908 647 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 647 A C 2.259 179.824 177.584 -0.032 0.000 1.181 647 A CA 1.983 54.002 52.037 -0.030 0.000 0.627 647 A CB -0.595 18.390 19.000 -0.026 0.000 0.818 647 A HN 0.508 nan 8.150 nan 0.000 0.445 648 L N -1.446 119.753 121.223 -0.040 0.000 2.141 648 L HA -0.139 4.201 4.340 -0.001 0.000 0.209 648 L C 2.875 179.710 176.870 -0.058 0.000 1.094 648 L CA 1.047 55.864 54.840 -0.039 0.000 0.763 648 L CB -0.418 41.621 42.059 -0.034 0.000 0.908 648 L HN 0.373 nan 8.230 nan 0.000 0.437 649 R N 0.075 120.522 120.500 -0.088 0.000 2.081 649 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 649 R C 2.144 178.378 176.300 -0.111 0.000 1.131 649 R CA 1.484 57.516 56.100 -0.114 0.000 0.960 649 R CB -0.163 30.041 30.300 -0.160 0.000 0.856 649 R HN 0.477 nan 8.270 nan 0.000 0.436 650 E N 0.301 120.454 120.200 -0.078 0.000 2.051 650 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 650 E C 2.057 178.657 176.600 -0.000 0.000 0.991 650 E CA 0.908 57.278 56.400 -0.049 0.000 0.799 650 E CB -0.027 29.718 29.700 0.075 0.000 0.748 650 E HN 0.228 nan 8.360 nan 0.000 0.449 651 I N 1.191 121.772 120.570 0.017 0.000 2.163 651 I HA -0.281 3.888 4.170 -0.001 0.000 0.243 651 I C 2.350 178.467 176.117 -0.000 0.000 1.085 651 I CA 1.527 62.846 61.300 0.031 0.000 1.347 651 I CB -0.852 37.153 38.000 0.008 0.000 1.044 651 I HN 0.123 nan 8.210 nan 0.000 0.408 652 R N 0.001 120.478 120.500 -0.038 0.000 2.096 652 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 652 R C 2.422 178.672 176.300 -0.083 0.000 1.127 652 R CA 1.320 57.390 56.100 -0.051 0.000 0.968 652 R CB -0.374 29.891 30.300 -0.059 0.000 0.861 652 R HN 0.368 nan 8.270 nan 0.000 0.440 653 R N 0.303 120.709 120.500 -0.157 0.000 2.061 653 R HA -0.147 4.193 4.340 -0.001 0.000 0.230 653 R C 1.805 177.942 176.300 -0.271 0.000 1.140 653 R CA 1.617 57.555 56.100 -0.271 0.000 0.940 653 R CB -0.388 29.635 30.300 -0.462 0.000 0.839 653 R HN 0.252 nan 8.270 nan 0.000 0.429 654 Y N 0.820 121.103 120.300 -0.027 0.000 2.403 654 Y HA -0.123 4.427 4.550 -0.001 0.000 0.291 654 Y C 2.280 178.170 175.900 -0.017 0.000 1.143 654 Y CA 0.990 59.077 58.100 -0.022 0.000 1.257 654 Y CB 0.132 38.578 38.460 -0.024 0.000 0.984 654 Y HN 0.275 nan 8.280 nan 0.000 0.550 655 Q N -0.052 119.799 119.800 0.085 0.000 2.472 655 Q HA -0.119 4.220 4.340 -0.001 0.000 0.208 655 Q C 1.855 177.869 176.000 0.024 0.000 0.958 655 Q CA 0.639 56.474 55.803 0.052 0.000 0.932 655 Q CB 0.132 28.888 28.738 0.031 0.000 1.007 655 Q HN 0.423 nan 8.270 nan 0.000 0.508 656 K N 0.410 120.812 120.400 0.003 0.000 2.308 656 K HA 0.015 4.334 4.320 -0.001 0.000 0.197 656 K C 0.625 177.226 176.600 0.002 0.000 1.049 656 K CA 0.362 56.642 56.287 -0.011 0.000 0.991 656 K CB 0.541 33.017 32.500 -0.040 0.000 0.836 656 K HN 0.085 nan 8.250 nan 0.000 0.500 657 S N -0.747 114.966 115.700 0.021 0.000 2.730 657 S HA 0.199 4.669 4.470 -0.001 0.000 0.284 657 S C 0.505 175.135 174.600 0.051 0.000 1.153 657 S CA -0.266 57.956 58.200 0.036 0.000 0.995 657 S CB 1.520 64.751 63.200 0.052 0.000 1.058 657 S HN 0.217 nan 8.310 nan 0.000 0.552 658 T N -2.819 111.758 114.554 0.038 0.000 3.275 658 T HA 0.220 4.569 4.350 -0.001 0.000 0.298 658 T C 0.117 174.829 174.700 0.019 0.000 0.988 658 T CA -0.520 61.597 62.100 0.027 0.000 0.936 658 T CB -0.243 68.633 68.868 0.014 0.000 1.159 658 T HN 0.774 nan 8.240 nan 0.000 0.519 659 E N 2.044 122.264 120.200 0.032 0.000 2.349 659 E HA 0.315 4.664 4.350 -0.001 0.000 0.262 659 E C -0.401 176.197 176.600 -0.003 0.000 1.088 659 E CA -0.706 55.704 56.400 0.016 0.000 0.899 659 E CB 0.996 30.715 29.700 0.031 0.000 1.044 659 E HN 0.421 nan 8.360 nan 0.000 0.420 660 L N 2.242 123.444 121.223 -0.034 0.000 2.426 660 L HA 0.067 4.406 4.340 -0.001 0.000 0.271 660 L C 1.241 178.067 176.870 -0.073 0.000 1.169 660 L CA -0.252 54.544 54.840 -0.073 0.000 0.836 660 L CB 0.245 42.235 42.059 -0.116 0.000 1.112 660 L HN 0.534 nan 8.230 nan 0.000 0.465 661 L N 3.596 124.757 121.223 -0.103 0.000 2.607 661 L HA 0.288 4.627 4.340 -0.001 0.000 0.228 661 L C 0.358 177.169 176.870 -0.098 0.000 1.123 661 L CA 0.165 54.928 54.840 -0.129 0.000 0.890 661 L CB 0.084 42.017 42.059 -0.210 0.000 1.103 661 L HN 0.492 nan 8.230 nan 0.000 0.468 662 I N 0.266 120.780 120.570 -0.093 0.000 2.412 662 I HA 0.252 4.421 4.170 -0.001 0.000 0.296 662 I C 0.300 176.401 176.117 -0.028 0.000 0.987 662 I CA -0.837 60.434 61.300 -0.049 0.000 1.180 662 I CB 1.199 39.174 38.000 -0.042 0.000 1.340 662 I HN 0.010 nan 8.210 nan 0.000 0.455 663 R N 5.166 125.674 120.500 0.015 0.000 2.537 663 R HA -0.003 4.336 4.340 -0.001 0.000 0.281 663 R C 0.846 177.178 176.300 0.053 0.000 0.988 663 R CA 0.214 56.330 56.100 0.027 0.000 1.077 663 R CB 0.280 30.601 30.300 0.035 0.000 0.932 663 R HN 0.646 nan 8.270 nan 0.000 0.409 664 K N 1.650 122.072 120.400 0.037 0.000 1.973 664 K HA -0.188 4.132 4.320 -0.001 0.000 0.212 664 K C 2.002 178.659 176.600 0.095 0.000 1.047 664 K CA 1.141 57.464 56.287 0.059 0.000 0.937 664 K CB -0.229 32.288 32.500 0.029 0.000 0.721 664 K HN 0.244 nan 8.250 nan 0.000 0.440 665 L N 1.711 122.969 121.223 0.058 0.000 2.021 665 L HA -0.165 4.175 4.340 -0.001 0.000 0.215 665 L C -1.194 175.705 176.870 0.048 0.000 1.074 665 L CA 2.019 56.886 54.840 0.045 0.000 0.760 665 L CB -1.059 41.017 42.059 0.028 0.000 0.889 665 L HN 0.065 nan 8.230 nan 0.000 0.433 666 P HA -0.230 nan 4.420 nan 0.000 0.214 666 P C 1.715 179.051 177.300 0.061 0.000 1.163 666 P CA 1.626 64.757 63.100 0.051 0.000 0.883 666 P CB -0.279 31.458 31.700 0.061 0.000 0.788 667 F N 0.540 120.470 119.950 -0.034 0.000 2.126 667 F HA -0.240 4.286 4.527 -0.001 0.000 0.299 667 F C 2.494 178.249 175.800 -0.075 0.000 1.096 667 F CA 1.724 59.696 58.000 -0.046 0.000 1.255 667 F CB -0.791 38.184 39.000 -0.042 0.000 0.997 667 F HN -0.114 nan 8.300 nan 0.000 0.479 668 Q N 0.218 120.027 119.800 0.015 0.000 2.112 668 Q HA -0.254 4.086 4.340 -0.001 0.000 0.206 668 Q C 2.386 178.252 176.000 -0.222 0.000 0.987 668 Q CA 2.125 57.859 55.803 -0.116 0.000 0.858 668 Q CB -0.155 28.570 28.738 -0.022 0.000 0.905 668 Q HN 0.428 nan 8.270 nan 0.000 0.420 669 R N -0.182 120.231 120.500 -0.145 0.000 2.073 669 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 669 R C 2.428 178.620 176.300 -0.180 0.000 1.134 669 R CA 1.298 57.321 56.100 -0.128 0.000 0.952 669 R CB -0.599 29.658 30.300 -0.071 0.000 0.850 669 R HN 0.278 nan 8.270 nan 0.000 0.433 670 L N 1.042 122.129 121.223 -0.227 0.000 2.051 670 L HA -0.204 4.136 4.340 -0.001 0.000 0.214 670 L C 2.050 178.734 176.870 -0.310 0.000 1.076 670 L CA 1.700 56.388 54.840 -0.253 0.000 0.758 670 L CB -0.449 41.419 42.059 -0.317 0.000 0.890 670 L HN -0.045 nan 8.230 nan 0.000 0.433 671 V N -0.300 119.326 119.914 -0.480 0.000 2.307 671 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 671 V C 2.705 178.589 176.094 -0.350 0.000 1.045 671 V CA 2.049 64.059 62.300 -0.483 0.000 1.024 671 V CB -0.591 30.831 31.823 -0.668 0.000 0.651 671 V HN 0.453 nan 8.190 nan 0.000 0.449 672 R N -0.345 119.964 120.500 -0.319 0.000 2.115 672 R HA -0.170 4.169 4.340 -0.001 0.000 0.230 672 R C 2.314 178.603 176.300 -0.018 0.000 1.111 672 R CA 1.523 57.542 56.100 -0.134 0.000 0.976 672 R CB -0.183 30.065 30.300 -0.085 0.000 0.870 672 R HN 0.679 nan 8.270 nan 0.000 0.445 673 E N 0.924 121.090 120.200 -0.057 0.000 2.005 673 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 673 E C 1.895 178.512 176.600 0.028 0.000 0.987 673 E CA 0.878 57.268 56.400 -0.017 0.000 0.814 673 E CB 0.102 29.777 29.700 -0.042 0.000 0.772 673 E HN 0.040 nan 8.360 nan 0.000 0.453 674 I N 1.740 122.323 120.570 0.022 0.000 2.143 674 I HA -0.329 3.840 4.170 -0.001 0.000 0.245 674 I C 2.640 178.939 176.117 0.303 0.000 1.068 674 I CA 1.727 63.106 61.300 0.132 0.000 1.326 674 I CB -1.678 36.373 38.000 0.086 0.000 1.028 674 I HN 0.273 nan 8.210 nan 0.000 0.412 675 A N -0.160 122.789 122.820 0.214 0.000 1.908 675 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 675 A C 2.348 180.107 177.584 0.291 0.000 1.181 675 A CA 1.984 54.203 52.037 0.303 0.000 0.627 675 A CB -0.814 18.436 19.000 0.418 0.000 0.818 675 A HN 0.584 nan 8.150 nan 0.000 0.445 676 Q N -0.618 119.299 119.800 0.194 0.000 2.124 676 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 676 Q C 0.855 176.907 176.000 0.086 0.000 0.977 676 Q CA 1.700 57.579 55.803 0.127 0.000 0.850 676 Q CB -0.135 28.651 28.738 0.080 0.000 0.901 676 Q HN 0.579 nan 8.270 nan 0.000 0.429 677 D N -0.689 119.746 120.400 0.058 0.000 2.348 677 D HA -0.074 4.565 4.640 -0.001 0.000 0.216 677 D C 0.881 177.089 176.300 -0.154 0.000 0.970 677 D CA 0.631 54.590 54.000 -0.068 0.000 0.889 677 D CB 0.055 40.772 40.800 -0.138 0.000 0.912 677 D HN 0.298 nan 8.370 nan 0.000 0.524 678 F N 0.114 120.070 119.950 0.009 0.000 2.530 678 F HA 0.160 4.687 4.527 -0.001 0.000 0.292 678 F C 1.172 176.973 175.800 0.003 0.000 1.109 678 F CA 0.425 58.429 58.000 0.006 0.000 1.450 678 F CB 0.632 39.639 39.000 0.012 0.000 1.114 678 F HN -0.332 nan 8.300 nan 0.000 0.560 679 K N 0.205 120.712 120.400 0.178 0.000 2.600 679 K HA 0.162 4.482 4.320 -0.001 0.000 0.262 679 K C -0.869 175.773 176.600 0.069 0.000 0.935 679 K CA -0.148 56.197 56.287 0.096 0.000 0.866 679 K CB 1.225 33.777 32.500 0.085 0.000 1.354 679 K HN 0.037 nan 8.250 nan 0.000 0.419 680 T N -0.391 114.186 114.554 0.038 0.000 2.874 680 T HA 0.340 4.689 4.350 -0.001 0.000 0.281 680 T C -0.280 174.430 174.700 0.017 0.000 0.994 680 T CA -0.164 61.954 62.100 0.029 0.000 1.015 680 T CB 0.341 69.219 68.868 0.017 0.000 1.028 680 T HN 0.603 nan 8.240 nan 0.000 0.523 681 D N -0.318 120.093 120.400 0.019 0.000 2.686 681 D HA -0.124 4.515 4.640 -0.001 0.000 0.235 681 D C -0.605 175.689 176.300 -0.010 0.000 1.160 681 D CA 0.455 54.460 54.000 0.008 0.000 0.645 681 D CB -1.583 39.217 40.800 0.001 0.000 1.039 681 D HN 0.490 nan 8.370 nan 0.000 0.423 682 L N -0.321 120.898 121.223 -0.007 0.000 2.360 682 L HA 0.588 4.927 4.340 -0.001 0.000 0.271 682 L C 1.014 177.829 176.870 -0.091 0.000 1.057 682 L CA -0.719 54.069 54.840 -0.087 0.000 0.803 682 L CB 1.310 43.296 42.059 -0.122 0.000 1.207 682 L HN -0.005 nan 8.230 nan 0.000 0.445 683 R N 1.157 121.527 120.500 -0.217 0.000 2.803 683 R HA 0.617 4.957 4.340 -0.001 0.000 0.276 683 R C -1.677 174.419 176.300 -0.340 0.000 0.978 683 R CA -0.669 55.352 56.100 -0.130 0.000 0.939 683 R CB 2.233 32.493 30.300 -0.067 0.000 1.179 683 R HN 0.278 nan 8.270 nan 0.000 0.472 684 F N 0.669 120.621 119.950 0.003 0.000 2.540 684 F HA 0.305 4.832 4.527 -0.000 0.000 0.317 684 F C 0.178 175.983 175.800 0.009 0.000 1.104 684 F CA -0.752 57.251 58.000 0.005 0.000 0.913 684 F CB 2.177 41.181 39.000 0.007 0.000 1.170 684 F HN 0.177 nan 8.300 nan 0.000 0.450 685 Q N 1.375 121.281 119.800 0.176 0.000 2.314 685 Q HA 0.174 4.514 4.340 -0.001 0.000 0.258 685 Q C 1.162 177.244 176.000 0.137 0.000 0.954 685 Q CA 0.074 55.945 55.803 0.113 0.000 0.890 685 Q CB 1.485 30.265 28.738 0.072 0.000 1.210 685 Q HN 0.914 nan 8.270 nan 0.000 0.410 686 S N 1.315 117.073 115.700 0.096 0.000 2.372 686 S HA -0.286 4.184 4.470 -0.001 0.000 0.227 686 S C 1.958 176.605 174.600 0.078 0.000 1.044 686 S CA 1.930 60.179 58.200 0.081 0.000 1.050 686 S CB -0.690 62.543 63.200 0.055 0.000 0.901 686 S HN 0.773 nan 8.310 nan 0.000 0.447 687 S N 2.776 118.516 115.700 0.067 0.000 2.419 687 S HA 0.030 4.499 4.470 -0.001 0.000 0.235 687 S C 1.958 176.603 174.600 0.075 0.000 1.019 687 S CA 0.940 59.174 58.200 0.057 0.000 0.982 687 S CB -0.903 62.323 63.200 0.043 0.000 0.789 687 S HN 0.880 nan 8.310 nan 0.000 0.490 688 A N 1.218 124.106 122.820 0.113 0.000 1.968 688 A HA 0.202 4.522 4.320 -0.001 0.000 0.217 688 A C 2.339 180.010 177.584 0.145 0.000 1.169 688 A CA 1.206 53.333 52.037 0.149 0.000 0.638 688 A CB -0.775 18.366 19.000 0.235 0.000 0.812 688 A HN 0.461 nan 8.150 nan 0.000 0.446 689 V N -0.159 119.826 119.914 0.119 0.000 2.379 689 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 689 V C 2.610 178.779 176.094 0.125 0.000 1.044 689 V CA 1.750 64.099 62.300 0.081 0.000 1.036 689 V CB -0.701 31.141 31.823 0.032 0.000 0.664 689 V HN 0.452 nan 8.190 nan 0.000 0.453 690 M N 0.308 119.952 119.600 0.072 0.000 2.108 690 M HA -0.128 4.352 4.480 -0.001 0.000 0.261 690 M C 2.406 178.714 176.300 0.013 0.000 1.066 690 M CA 2.217 57.532 55.300 0.024 0.000 1.107 690 M CB -1.581 31.030 32.600 0.017 0.000 1.356 690 M HN 0.403 nan 8.290 nan 0.000 0.406 691 A N 0.085 122.931 122.820 0.042 0.000 1.902 691 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 691 A C 2.335 179.947 177.584 0.046 0.000 1.181 691 A CA 1.339 53.398 52.037 0.036 0.000 0.623 691 A CB -0.927 18.101 19.000 0.046 0.000 0.818 691 A HN 0.475 nan 8.150 nan 0.000 0.443 692 L N -1.062 120.221 121.223 0.101 0.000 2.083 692 L HA -0.238 4.101 4.340 -0.001 0.000 0.209 692 L C 2.901 179.864 176.870 0.155 0.000 1.083 692 L CA 1.777 56.715 54.840 0.164 0.000 0.752 692 L CB -0.479 41.715 42.059 0.225 0.000 0.899 692 L HN 0.562 nan 8.230 nan 0.000 0.433 693 Q N -0.220 119.563 119.800 -0.029 0.000 2.046 693 Q HA -0.207 4.132 4.340 -0.001 0.000 0.200 693 Q C 2.191 178.007 176.000 -0.305 0.000 0.975 693 Q CA 1.287 56.701 55.803 -0.648 0.000 0.836 693 Q CB 0.153 28.384 28.738 -0.845 0.000 0.896 693 Q HN 0.373 nan 8.270 nan 0.000 0.428 694 E N 0.273 120.382 120.200 -0.152 0.000 2.070 694 E HA -0.240 4.110 4.350 -0.001 0.000 0.197 694 E C 1.861 178.436 176.600 -0.041 0.000 1.004 694 E CA 1.313 57.662 56.400 -0.085 0.000 0.805 694 E CB -0.349 29.326 29.700 -0.043 0.000 0.744 694 E HN 0.459 nan 8.360 nan 0.000 0.451 695 A N 1.056 123.870 122.820 -0.009 0.000 1.877 695 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 695 A C 2.550 180.169 177.584 0.058 0.000 1.186 695 A CA 2.019 54.072 52.037 0.025 0.000 0.620 695 A CB -0.666 18.348 19.000 0.025 0.000 0.822 695 A HN 0.203 nan 8.150 nan 0.000 0.443 696 S N -0.212 115.520 115.700 0.054 0.000 2.359 696 S HA -0.192 4.278 4.470 -0.001 0.000 0.224 696 S C 1.893 176.553 174.600 0.100 0.000 1.035 696 S CA 1.661 59.927 58.200 0.110 0.000 1.018 696 S CB -0.360 62.943 63.200 0.171 0.000 0.876 696 S HN 0.693 nan 8.310 nan 0.000 0.448 697 E N 1.125 121.316 120.200 -0.016 0.000 2.072 697 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 697 E C 2.377 178.978 176.600 0.002 0.000 0.985 697 E CA 0.913 57.297 56.400 -0.026 0.000 0.801 697 E CB -0.257 29.390 29.700 -0.090 0.000 0.750 697 E HN 0.503 nan 8.360 nan 0.000 0.452 698 A N 0.938 123.766 122.820 0.014 0.000 2.019 698 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 698 A C 1.979 179.580 177.584 0.029 0.000 1.164 698 A CA 1.256 53.304 52.037 0.019 0.000 0.644 698 A CB -0.599 18.417 19.000 0.026 0.000 0.805 698 A HN 0.404 nan 8.150 nan 0.000 0.449 699 Y N 0.216 120.489 120.300 -0.045 0.000 2.153 699 Y HA -0.053 4.496 4.550 -0.001 0.000 0.289 699 Y C 1.925 177.767 175.900 -0.097 0.000 1.127 699 Y CA 1.616 59.683 58.100 -0.056 0.000 1.131 699 Y CB -0.377 38.055 38.460 -0.047 0.000 0.995 699 Y HN 0.165 nan 8.280 nan 0.000 0.505 700 L N -0.686 120.409 121.223 -0.215 0.000 2.079 700 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 700 L C 2.358 178.980 176.870 -0.412 0.000 1.081 700 L CA 1.307 55.892 54.840 -0.425 0.000 0.752 700 L CB -0.747 41.200 42.059 -0.188 0.000 0.896 700 L HN 0.207 nan 8.230 nan 0.000 0.433 701 V N 0.067 119.897 119.914 -0.140 0.000 2.261 701 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 701 V C 2.740 178.808 176.094 -0.043 0.000 1.047 701 V CA 1.843 64.148 62.300 0.009 0.000 1.015 701 V CB -0.833 31.008 31.823 0.029 0.000 0.642 701 V HN 0.493 nan 8.190 nan 0.000 0.446 702 A N -0.474 122.275 122.820 -0.118 0.000 2.024 702 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 702 A C 2.134 179.614 177.584 -0.174 0.000 1.164 702 A CA 2.066 54.035 52.037 -0.113 0.000 0.643 702 A CB -0.518 18.417 19.000 -0.108 0.000 0.806 702 A HN 0.468 nan 8.150 nan 0.000 0.451 703 L N -1.733 119.278 121.223 -0.354 0.000 2.109 703 L HA 0.092 4.431 4.340 -0.001 0.000 0.207 703 L C 2.131 178.880 176.870 -0.201 0.000 1.086 703 L CA 1.536 56.139 54.840 -0.394 0.000 0.760 703 L CB -0.603 41.031 42.059 -0.708 0.000 0.910 703 L HN 0.432 nan 8.230 nan 0.000 0.437 704 F N 0.078 119.948 119.950 -0.133 0.000 2.186 704 F HA -0.190 4.336 4.527 -0.001 0.000 0.299 704 F C 2.313 178.081 175.800 -0.054 0.000 1.090 704 F CA 1.012 58.965 58.000 -0.078 0.000 1.307 704 F CB -0.025 38.935 39.000 -0.067 0.000 1.019 704 F HN 0.195 nan 8.300 nan 0.000 0.489 705 E N 0.333 120.611 120.200 0.131 0.000 2.031 705 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 705 E C 1.619 178.246 176.600 0.045 0.000 0.994 705 E CA 1.521 57.961 56.400 0.067 0.000 0.800 705 E CB -0.295 29.425 29.700 0.032 0.000 0.752 705 E HN 0.360 nan 8.360 nan 0.000 0.447 706 D N 0.364 120.774 120.400 0.016 0.000 2.123 706 D HA -0.130 4.510 4.640 -0.001 0.000 0.196 706 D C 2.022 178.338 176.300 0.026 0.000 0.992 706 D CA 1.459 55.460 54.000 0.002 0.000 0.833 706 D CB -0.607 40.176 40.800 -0.029 0.000 0.954 706 D HN 0.102 nan 8.370 nan 0.000 0.455 707 T N 0.668 115.256 114.554 0.056 0.000 2.652 707 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 707 T C 1.736 176.488 174.700 0.086 0.000 1.039 707 T CA 1.496 63.650 62.100 0.089 0.000 1.153 707 T CB -0.469 68.505 68.868 0.178 0.000 0.863 707 T HN 0.080 nan 8.240 nan 0.000 0.428 708 N N 0.967 119.721 118.700 0.090 0.000 2.137 708 N HA -0.059 4.680 4.740 -0.001 0.000 0.190 708 N C 1.715 177.259 175.510 0.056 0.000 1.017 708 N CA 1.175 54.262 53.050 0.063 0.000 0.859 708 N CB -0.507 38.008 38.487 0.048 0.000 1.002 708 N HN 0.358 nan 8.380 nan 0.000 0.428 709 L N -0.747 120.505 121.223 0.048 0.000 2.056 709 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 709 L C 2.378 179.288 176.870 0.067 0.000 1.078 709 L CA 0.812 55.679 54.840 0.045 0.000 0.749 709 L CB -0.545 41.526 42.059 0.019 0.000 0.901 709 L HN 0.318 nan 8.230 nan 0.000 0.433 710 C N -0.198 119.137 119.300 0.058 0.000 2.425 710 C HA -0.157 4.302 4.460 -0.001 0.000 0.277 710 C C 3.119 178.182 174.990 0.121 0.000 1.280 710 C CA 0.798 59.865 59.018 0.082 0.000 1.744 710 C CB -0.952 26.821 27.740 0.055 0.000 1.989 710 C HN 0.616 nan 8.230 nan 0.000 0.491 711 A N 0.634 123.509 122.820 0.091 0.000 1.855 711 A HA -0.075 4.244 4.320 -0.001 0.000 0.215 711 A C 1.829 179.454 177.584 0.068 0.000 1.191 711 A CA 1.554 53.637 52.037 0.077 0.000 0.613 711 A CB -0.543 18.501 19.000 0.073 0.000 0.829 711 A HN 0.404 nan 8.150 nan 0.000 0.442 712 I N -0.012 120.600 120.570 0.070 0.000 2.248 712 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 712 I C 2.202 178.361 176.117 0.071 0.000 1.107 712 I CA 1.868 63.201 61.300 0.056 0.000 1.373 712 I CB -1.452 36.582 38.000 0.056 0.000 1.055 712 I HN 0.601 nan 8.210 nan 0.000 0.418 713 H N 1.040 120.114 119.070 0.007 0.000 2.387 713 H HA -0.047 4.509 4.556 -0.001 0.000 0.299 713 H C 1.945 177.274 175.328 0.001 0.000 1.099 713 H CA 1.674 57.724 56.048 0.004 0.000 1.315 713 H CB 0.027 29.794 29.762 0.008 0.000 1.380 713 H HN 0.290 nan 8.280 nan 0.000 0.513 714 A N 0.011 122.811 122.820 -0.033 0.000 2.278 714 A HA 0.140 4.459 4.320 -0.001 0.000 0.212 714 A C 0.559 178.095 177.584 -0.080 0.000 1.213 714 A CA 0.341 52.328 52.037 -0.085 0.000 0.840 714 A CB -0.296 18.701 19.000 -0.005 0.000 0.866 714 A HN 0.523 nan 8.150 nan 0.000 0.489 715 K N -1.005 119.352 120.400 -0.071 0.000 3.125 715 K HA -0.166 4.153 4.320 -0.001 0.000 0.268 715 K C -0.179 176.383 176.600 -0.064 0.000 1.078 715 K CA 0.829 57.078 56.287 -0.062 0.000 0.775 715 K CB -1.192 31.264 32.500 -0.074 0.000 1.253 715 K HN 0.662 nan 8.250 nan 0.000 0.486 716 R N -0.587 119.883 120.500 -0.050 0.000 2.930 716 R HA 0.498 4.837 4.340 -0.001 0.000 0.257 716 R C 0.848 177.129 176.300 -0.033 0.000 1.107 716 R CA -0.242 55.807 56.100 -0.084 0.000 0.999 716 R CB 1.628 31.889 30.300 -0.066 0.000 1.209 716 R HN 0.068 nan 8.270 nan 0.000 0.486 717 V N -2.941 116.958 119.914 -0.024 0.000 3.337 717 V HA 0.346 4.465 4.120 -0.001 0.000 0.307 717 V C -0.213 176.018 176.094 0.229 0.000 1.505 717 V CA -0.194 62.156 62.300 0.084 0.000 1.072 717 V CB 0.029 31.903 31.823 0.085 0.000 0.929 717 V HN 0.653 nan 8.190 nan 0.000 0.455 718 H N 2.930 122.000 119.070 -0.001 0.000 2.661 718 H HA 0.547 5.102 4.556 -0.001 0.000 0.290 718 H C 0.206 175.536 175.328 0.004 0.000 1.082 718 H CA -0.706 55.340 56.048 -0.004 0.000 1.234 718 H CB 1.621 31.383 29.762 -0.000 0.000 1.387 718 H HN 0.580 nan 8.280 nan 0.000 0.476 719 I N 0.899 121.527 120.570 0.098 0.000 2.648 719 I HA 0.215 4.384 4.170 -0.001 0.000 0.284 719 I C -0.424 175.740 176.117 0.078 0.000 1.153 719 I CA 0.160 61.507 61.300 0.078 0.000 1.426 719 I CB 0.576 38.609 38.000 0.056 0.000 1.381 719 I HN 0.402 nan 8.210 nan 0.000 0.571 720 M N 5.528 125.179 119.600 0.084 0.000 2.755 720 M HA 0.440 4.919 4.480 -0.001 0.000 0.298 720 M C -1.936 174.409 176.300 0.075 0.000 1.251 720 M CA -1.501 53.844 55.300 0.075 0.000 0.817 720 M CB 2.058 34.701 32.600 0.071 0.000 1.760 720 M HN 0.278 nan 8.290 nan 0.000 0.473 721 P HA -0.180 nan 4.420 nan 0.000 0.215 721 P C 0.673 178.005 177.300 0.054 0.000 1.153 721 P CA 1.496 64.633 63.100 0.061 0.000 0.853 721 P CB -0.117 31.613 31.700 0.050 0.000 0.788 722 K N -0.501 119.928 120.400 0.049 0.000 2.160 722 K HA -0.206 4.114 4.320 -0.001 0.000 0.206 722 K C 1.343 177.972 176.600 0.049 0.000 1.047 722 K CA 1.870 58.184 56.287 0.044 0.000 0.930 722 K CB -0.920 31.605 32.500 0.042 0.000 0.720 722 K HN 0.102 nan 8.250 nan 0.000 0.450 723 D N 1.401 121.837 120.400 0.059 0.000 2.097 723 D HA -0.081 4.558 4.640 -0.001 0.000 0.197 723 D C 2.139 178.471 176.300 0.054 0.000 0.984 723 D CA 1.275 55.313 54.000 0.063 0.000 0.826 723 D CB -0.181 40.666 40.800 0.077 0.000 0.973 723 D HN 0.295 nan 8.370 nan 0.000 0.460 724 I N 1.038 121.644 120.570 0.060 0.000 2.264 724 I HA -0.286 3.884 4.170 -0.001 0.000 0.248 724 I C 2.435 178.566 176.117 0.023 0.000 1.111 724 I CA 1.145 62.468 61.300 0.039 0.000 1.382 724 I CB -0.172 37.853 38.000 0.043 0.000 1.060 724 I HN -0.017 nan 8.210 nan 0.000 0.418 725 Q N -0.040 119.779 119.800 0.031 0.000 2.083 725 Q HA -0.179 4.160 4.340 -0.001 0.000 0.198 725 Q C 2.261 178.274 176.000 0.022 0.000 0.969 725 Q CA 1.108 56.926 55.803 0.026 0.000 0.838 725 Q CB -0.213 28.542 28.738 0.029 0.000 0.900 725 Q HN 0.363 nan 8.270 nan 0.000 0.436 726 L N 0.920 122.158 121.223 0.025 0.000 2.046 726 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 726 L C 2.120 178.996 176.870 0.009 0.000 1.077 726 L CA 2.100 56.952 54.840 0.020 0.000 0.747 726 L CB -0.882 41.194 42.059 0.028 0.000 0.896 726 L HN 0.132 nan 8.230 nan 0.000 0.432 727 A N -0.122 122.703 122.820 0.008 0.000 1.858 727 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 727 A C 2.369 179.951 177.584 -0.003 0.000 1.190 727 A CA 1.821 53.855 52.037 -0.005 0.000 0.617 727 A CB -0.570 18.423 19.000 -0.011 0.000 0.827 727 A HN 0.523 nan 8.150 nan 0.000 0.443 728 R N -0.916 119.587 120.500 0.005 0.000 2.120 728 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 728 R C 2.435 178.747 176.300 0.019 0.000 1.123 728 R CA 1.427 57.538 56.100 0.018 0.000 0.975 728 R CB -0.376 29.942 30.300 0.030 0.000 0.866 728 R HN 0.627 nan 8.270 nan 0.000 0.446 729 R N 1.270 121.779 120.500 0.014 0.000 2.070 729 R HA -0.079 4.260 4.340 -0.001 0.000 0.233 729 R C 2.272 178.577 176.300 0.008 0.000 1.137 729 R CA 1.329 57.437 56.100 0.013 0.000 0.945 729 R CB -0.256 30.052 30.300 0.012 0.000 0.845 729 R HN 0.112 nan 8.270 nan 0.000 0.430 730 I N 0.471 121.043 120.570 0.002 0.000 2.179 730 I HA -0.279 3.890 4.170 -0.001 0.000 0.242 730 I C 2.551 178.668 176.117 -0.000 0.000 1.088 730 I CA 1.416 62.713 61.300 -0.004 0.000 1.357 730 I CB -0.299 37.691 38.000 -0.015 0.000 1.051 730 I HN 0.212 nan 8.210 nan 0.000 0.409 731 R N 0.574 121.076 120.500 0.003 0.000 2.139 731 R HA -0.130 4.209 4.340 -0.001 0.000 0.243 731 R C 1.430 177.740 176.300 0.017 0.000 1.145 731 R CA 1.248 57.354 56.100 0.011 0.000 0.976 731 R CB -0.318 29.994 30.300 0.020 0.000 0.866 731 R HN 0.606 nan 8.270 nan 0.000 0.449 732 G N -0.019 108.791 108.800 0.017 0.000 2.143 732 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.175 732 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.175 732 G C 0.272 175.185 174.900 0.020 0.000 1.004 732 G CA 0.131 45.241 45.100 0.016 0.000 0.671 732 G HN 0.409 nan 8.290 nan 0.000 0.512 733 E N -0.958 119.259 120.200 0.029 0.000 2.447 733 E HA 0.231 4.580 4.350 -0.001 0.000 0.195 733 E C 1.605 178.220 176.600 0.025 0.000 1.028 733 E CA 0.620 57.039 56.400 0.032 0.000 0.876 733 E CB 0.614 30.349 29.700 0.057 0.000 0.885 733 E HN 0.613 nan 8.360 nan 0.000 0.500 734 R N -0.440 120.073 120.500 0.021 0.000 2.956 734 R HA 0.610 4.949 4.340 -0.001 0.000 0.106 734 R C -1.209 175.100 176.300 0.014 0.000 0.710 734 R CA 0.361 56.472 56.100 0.018 0.000 0.468 734 R CB 0.774 31.086 30.300 0.020 0.000 0.593 734 R HN -0.032 nan 8.270 nan 0.000 0.339 735 A N 0.000 122.828 122.820 0.013 0.000 2.254 735 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 735 A CA 0.000 52.043 52.037 0.010 0.000 0.836 735 A CB 0.000 19.006 19.000 0.009 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486