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 3c1c_1_E DATA FIRST_RESID 638 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FXTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLAAIHAKRV TIMPKDIQLA RRIRGER 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 0.000 177.318 177.300 0.030 0.000 1.155 638 P CA 0.000 63.106 63.100 0.010 0.000 0.800 638 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 639 H N 1.480 120.503 119.070 -0.079 0.000 2.499 639 H HA 0.841 5.397 4.556 0.000 0.000 0.340 639 H C -0.288 174.939 175.328 -0.168 0.000 1.148 639 H CA -0.406 55.564 56.048 -0.130 0.000 1.215 639 H CB 1.698 31.367 29.762 -0.155 0.000 1.529 639 H HN 0.732 nan 8.280 nan 0.000 0.510 640 R N 4.205 124.463 120.500 -0.402 0.000 2.604 640 R HA 0.263 4.604 4.340 0.001 0.000 0.270 640 R C -1.660 174.444 176.300 -0.328 0.000 1.052 640 R CA -0.782 55.037 56.100 -0.468 0.000 0.902 640 R CB 0.968 31.162 30.300 -0.176 0.000 1.233 640 R HN 0.584 nan 8.270 nan 0.000 0.455 641 Y N 2.356 122.587 120.300 -0.115 0.000 2.309 641 Y HA 0.316 4.866 4.550 0.000 0.000 0.327 641 Y C 0.825 176.724 175.900 -0.002 0.000 1.172 641 Y CA -0.354 57.743 58.100 -0.004 0.000 1.280 641 Y CB 0.915 39.370 38.460 -0.009 0.000 1.234 641 Y HN 0.270 nan 8.280 nan 0.000 0.512 642 R N 3.917 124.525 120.500 0.180 0.000 2.594 642 R HA 0.154 4.495 4.340 0.001 0.000 0.272 642 R C -2.434 173.917 176.300 0.084 0.000 1.074 642 R CA -1.767 54.392 56.100 0.098 0.000 1.105 642 R CB -0.287 30.060 30.300 0.079 0.000 1.008 642 R HN 0.413 nan 8.270 nan 0.000 0.472 643 P HA -0.042 nan 4.420 nan 0.000 0.265 643 P C 0.437 177.752 177.300 0.023 0.000 1.222 643 P CA 0.663 63.782 63.100 0.032 0.000 0.767 643 P CB 0.886 32.598 31.700 0.020 0.000 0.801 644 G N 3.027 111.836 108.800 0.014 0.000 2.699 644 G HA2 -0.234 3.727 3.960 0.001 0.000 0.198 644 G HA3 -0.234 3.727 3.960 0.001 0.000 0.198 644 G C 1.195 176.090 174.900 -0.008 0.000 1.033 644 G CA 0.301 45.402 45.100 0.002 0.000 0.728 644 G HN 0.399 nan 8.290 nan 0.000 0.484 645 T N 1.557 116.113 114.554 0.003 0.000 2.684 645 T HA -0.090 4.261 4.350 0.001 0.000 0.267 645 T C 2.489 177.123 174.700 -0.111 0.000 1.036 645 T CA 2.313 64.395 62.100 -0.031 0.000 1.148 645 T CB -0.300 68.585 68.868 0.028 0.000 0.863 645 T HN 0.324 nan 8.240 nan 0.000 0.436 646 V N 1.682 121.529 119.914 -0.111 0.000 2.283 646 V HA -0.101 4.019 4.120 0.001 0.000 0.243 646 V C 2.913 178.958 176.094 -0.082 0.000 1.039 646 V CA 1.488 63.703 62.300 -0.140 0.000 1.016 646 V CB -1.385 30.382 31.823 -0.094 0.000 0.650 646 V HN 0.514 nan 8.190 nan 0.000 0.449 647 A N -0.001 122.792 122.820 -0.046 0.000 1.915 647 A HA -0.266 4.055 4.320 0.001 0.000 0.220 647 A C 2.280 179.846 177.584 -0.030 0.000 1.198 647 A CA 2.342 54.363 52.037 -0.028 0.000 0.647 647 A CB -0.718 18.267 19.000 -0.025 0.000 0.825 647 A HN 0.495 nan 8.150 nan 0.000 0.456 648 L N -1.219 119.979 121.223 -0.042 0.000 1.994 648 L HA -0.214 4.126 4.340 0.001 0.000 0.208 648 L C 2.922 179.758 176.870 -0.057 0.000 1.071 648 L CA 1.500 56.316 54.840 -0.040 0.000 0.745 648 L CB -0.501 41.535 42.059 -0.039 0.000 0.892 648 L HN 0.398 nan 8.230 nan 0.000 0.431 649 R N 0.143 120.590 120.500 -0.089 0.000 2.133 649 R HA -0.229 4.112 4.340 0.001 0.000 0.247 649 R C 1.962 178.196 176.300 -0.110 0.000 1.151 649 R CA 1.651 57.682 56.100 -0.114 0.000 0.971 649 R CB -0.576 29.627 30.300 -0.162 0.000 0.866 649 R HN 0.566 nan 8.270 nan 0.000 0.447 650 E N 0.223 120.377 120.200 -0.076 0.000 2.204 650 E HA -0.103 4.247 4.350 0.001 0.000 0.194 650 E C 2.057 178.677 176.600 0.033 0.000 0.989 650 E CA 0.790 57.169 56.400 -0.034 0.000 0.824 650 E CB -0.041 29.703 29.700 0.073 0.000 0.756 650 E HN 0.389 nan 8.360 nan 0.000 0.477 651 I N 0.578 121.159 120.570 0.019 0.000 2.277 651 I HA -0.193 3.978 4.170 0.001 0.000 0.243 651 I C 2.414 178.535 176.117 0.007 0.000 1.094 651 I CA 0.757 62.081 61.300 0.040 0.000 1.393 651 I CB -0.193 37.816 38.000 0.014 0.000 1.078 651 I HN -0.038 nan 8.210 nan 0.000 0.417 652 R N 0.546 121.027 120.500 -0.033 0.000 2.103 652 R HA -0.228 4.112 4.340 0.001 0.000 0.242 652 R C 2.419 178.673 176.300 -0.076 0.000 1.142 652 R CA 1.698 57.771 56.100 -0.046 0.000 0.960 652 R CB -0.470 29.795 30.300 -0.057 0.000 0.858 652 R HN 0.357 nan 8.270 nan 0.000 0.439 653 R N 0.234 120.645 120.500 -0.149 0.000 2.064 653 R HA -0.160 4.180 4.340 0.001 0.000 0.228 653 R C 1.939 178.088 176.300 -0.252 0.000 1.144 653 R CA 1.693 57.630 56.100 -0.272 0.000 0.932 653 R CB -0.496 29.500 30.300 -0.507 0.000 0.833 653 R HN 0.255 nan 8.270 nan 0.000 0.429 654 Y N 0.799 121.086 120.300 -0.021 0.000 2.224 654 Y HA -0.170 4.381 4.550 0.000 0.000 0.289 654 Y C 2.484 178.378 175.900 -0.011 0.000 1.146 654 Y CA 1.236 59.327 58.100 -0.016 0.000 1.182 654 Y CB 0.070 38.520 38.460 -0.017 0.000 0.983 654 Y HN 0.304 nan 8.280 nan 0.000 0.524 655 Q N -0.025 119.844 119.800 0.114 0.000 2.436 655 Q HA -0.159 4.181 4.340 0.001 0.000 0.209 655 Q C 1.825 177.848 176.000 0.038 0.000 0.965 655 Q CA 0.829 56.672 55.803 0.067 0.000 0.910 655 Q CB 0.055 28.817 28.738 0.041 0.000 0.980 655 Q HN 0.388 nan 8.270 nan 0.000 0.491 656 K N 0.216 120.628 120.400 0.019 0.000 2.352 656 K HA 0.019 4.340 4.320 0.001 0.000 0.194 656 K C 0.464 177.070 176.600 0.010 0.000 1.038 656 K CA 0.229 56.515 56.287 -0.001 0.000 1.023 656 K CB 0.581 33.062 32.500 -0.032 0.000 0.840 656 K HN 0.095 nan 8.250 nan 0.000 0.519 657 S N -1.326 114.397 115.700 0.037 0.000 2.767 657 S HA 0.261 4.731 4.470 0.001 0.000 0.300 657 S C 0.635 175.271 174.600 0.060 0.000 1.123 657 S CA -0.290 57.939 58.200 0.049 0.000 0.992 657 S CB 1.552 64.794 63.200 0.071 0.000 1.138 657 S HN 0.148 nan 8.310 nan 0.000 0.550 658 T N -2.970 111.613 114.554 0.048 0.000 3.041 658 T HA 0.201 4.551 4.350 0.001 0.000 0.276 658 T C 0.350 175.065 174.700 0.026 0.000 0.948 658 T CA -0.238 61.883 62.100 0.034 0.000 0.885 658 T CB -0.292 68.588 68.868 0.020 0.000 1.175 658 T HN 0.792 nan 8.240 nan 0.000 0.529 659 E N 2.646 122.867 120.200 0.036 0.000 2.418 659 E HA 0.170 4.520 4.350 0.001 0.000 0.261 659 E C -0.284 176.317 176.600 0.003 0.000 1.070 659 E CA -0.378 56.035 56.400 0.020 0.000 0.931 659 E CB 0.803 30.523 29.700 0.033 0.000 0.954 659 E HN 0.447 nan 8.360 nan 0.000 0.439 660 L N 2.080 123.288 121.223 -0.026 0.000 2.467 660 L HA -0.018 4.323 4.340 0.001 0.000 0.270 660 L C 1.466 178.296 176.870 -0.066 0.000 1.205 660 L CA -0.181 54.620 54.840 -0.064 0.000 0.828 660 L CB 0.233 42.232 42.059 -0.101 0.000 1.101 660 L HN 0.549 nan 8.230 nan 0.000 0.479 661 L N 2.607 123.772 121.223 -0.098 0.000 2.556 661 L HA 0.265 4.605 4.340 0.001 0.000 0.226 661 L C 0.440 177.254 176.870 -0.093 0.000 1.089 661 L CA 0.106 54.874 54.840 -0.119 0.000 0.864 661 L CB 0.134 42.087 42.059 -0.177 0.000 1.067 661 L HN 0.458 nan 8.230 nan 0.000 0.477 662 I N 0.844 121.355 120.570 -0.098 0.000 2.396 662 I HA 0.182 4.352 4.170 0.001 0.000 0.292 662 I C 0.383 176.477 176.117 -0.039 0.000 0.999 662 I CA -0.768 60.494 61.300 -0.063 0.000 1.310 662 I CB 0.903 38.855 38.000 -0.080 0.000 1.404 662 I HN 0.049 nan 8.210 nan 0.000 0.496 663 R N 5.392 125.894 120.500 0.004 0.000 2.566 663 R HA -0.046 4.294 4.340 0.001 0.000 0.273 663 R C 0.949 177.273 176.300 0.040 0.000 0.981 663 R CA 0.344 56.456 56.100 0.020 0.000 1.091 663 R CB 0.283 30.602 30.300 0.032 0.000 0.924 663 R HN 0.644 nan 8.270 nan 0.000 0.411 664 K N 1.721 122.140 120.400 0.031 0.000 1.980 664 K HA -0.153 4.168 4.320 0.001 0.000 0.208 664 K C 1.956 178.611 176.600 0.092 0.000 1.043 664 K CA 0.868 57.187 56.287 0.053 0.000 0.938 664 K CB -0.234 32.283 32.500 0.028 0.000 0.724 664 K HN 0.209 nan 8.250 nan 0.000 0.438 665 L N 1.953 123.209 121.223 0.055 0.000 2.021 665 L HA -0.168 4.172 4.340 0.001 0.000 0.215 665 L C -1.164 175.733 176.870 0.044 0.000 1.074 665 L CA 2.043 56.908 54.840 0.041 0.000 0.760 665 L CB -1.180 40.893 42.059 0.024 0.000 0.889 665 L HN 0.066 nan 8.230 nan 0.000 0.433 666 P HA -0.215 nan 4.420 nan 0.000 0.214 666 P C 1.692 179.030 177.300 0.064 0.000 1.163 666 P CA 1.502 64.631 63.100 0.048 0.000 0.883 666 P CB -0.260 31.474 31.700 0.057 0.000 0.788 667 F N 0.786 120.715 119.950 -0.035 0.000 2.025 667 F HA -0.294 4.234 4.527 0.000 0.000 0.297 667 F C 2.572 178.330 175.800 -0.070 0.000 1.132 667 F CA 2.069 60.043 58.000 -0.043 0.000 1.191 667 F CB -1.175 37.804 39.000 -0.035 0.000 0.963 667 F HN -0.123 nan 8.300 nan 0.000 0.481 668 Q N 0.222 120.043 119.800 0.034 0.000 2.103 668 Q HA -0.338 4.002 4.340 0.001 0.000 0.213 668 Q C 2.418 178.271 176.000 -0.245 0.000 1.008 668 Q CA 2.765 58.494 55.803 -0.124 0.000 0.879 668 Q CB -0.310 28.404 28.738 -0.039 0.000 0.946 668 Q HN 0.458 nan 8.270 nan 0.000 0.413 669 R N -0.356 120.051 120.500 -0.154 0.000 2.094 669 R HA -0.208 4.132 4.340 0.001 0.000 0.239 669 R C 2.465 178.646 176.300 -0.200 0.000 1.137 669 R CA 1.615 57.628 56.100 -0.146 0.000 0.943 669 R CB -0.676 29.573 30.300 -0.085 0.000 0.850 669 R HN 0.353 nan 8.270 nan 0.000 0.433 670 L N 0.874 121.955 121.223 -0.238 0.000 2.043 670 L HA -0.168 4.172 4.340 0.001 0.000 0.212 670 L C 2.087 178.757 176.870 -0.333 0.000 1.075 670 L CA 1.613 56.294 54.840 -0.264 0.000 0.752 670 L CB -0.380 41.505 42.059 -0.290 0.000 0.891 670 L HN -0.050 nan 8.230 nan 0.000 0.432 671 V N -0.088 119.528 119.914 -0.497 0.000 2.358 671 V HA -0.252 3.868 4.120 0.001 0.000 0.246 671 V C 2.727 178.612 176.094 -0.347 0.000 1.047 671 V CA 2.027 64.050 62.300 -0.462 0.000 1.035 671 V CB -0.582 30.884 31.823 -0.595 0.000 0.658 671 V HN 0.474 nan 8.190 nan 0.000 0.452 672 R N -0.313 119.964 120.500 -0.372 0.000 2.152 672 R HA -0.191 4.150 4.340 0.001 0.000 0.232 672 R C 2.289 178.529 176.300 -0.100 0.000 1.117 672 R CA 1.599 57.551 56.100 -0.247 0.000 0.981 672 R CB -0.198 29.976 30.300 -0.210 0.000 0.870 672 R HN 0.695 nan 8.270 nan 0.000 0.451 673 E N 1.343 121.472 120.200 -0.118 0.000 2.008 673 E HA -0.151 4.200 4.350 0.001 0.000 0.191 673 E C 1.964 178.520 176.600 -0.074 0.000 0.986 673 E CA 0.932 57.281 56.400 -0.085 0.000 0.807 673 E CB -0.027 29.616 29.700 -0.096 0.000 0.766 673 E HN 0.195 nan 8.360 nan 0.000 0.450 674 I N 1.430 121.950 120.570 -0.083 0.000 2.194 674 I HA -0.315 3.856 4.170 0.001 0.000 0.246 674 I C 2.668 178.811 176.117 0.044 0.000 1.093 674 I CA 1.196 62.462 61.300 -0.056 0.000 1.355 674 I CB -0.543 37.444 38.000 -0.023 0.000 1.046 674 I HN 0.252 nan 8.210 nan 0.000 0.413 675 A N 0.095 122.992 122.820 0.128 0.000 1.902 675 A HA -0.281 4.039 4.320 0.001 0.000 0.217 675 A C 2.320 180.033 177.584 0.213 0.000 1.181 675 A CA 1.763 53.980 52.037 0.299 0.000 0.623 675 A CB -0.709 18.531 19.000 0.401 0.000 0.818 675 A HN 0.497 nan 8.150 nan 0.000 0.443 676 Q N -0.509 119.347 119.800 0.094 0.000 2.170 676 Q HA -0.226 4.114 4.340 0.001 0.000 0.203 676 Q C 1.113 177.094 176.000 -0.031 0.000 0.976 676 Q CA 1.636 57.464 55.803 0.043 0.000 0.858 676 Q CB -0.142 28.603 28.738 0.013 0.000 0.907 676 Q HN 0.621 nan 8.270 nan 0.000 0.433 677 D N -0.315 120.001 120.400 -0.140 0.000 2.149 677 D HA -0.117 4.524 4.640 0.001 0.000 0.198 677 D C 0.162 176.280 176.300 -0.303 0.000 0.990 677 D CA 0.925 54.754 54.000 -0.284 0.000 0.839 677 D CB -0.120 40.398 40.800 -0.470 0.000 0.948 677 D HN 0.117 nan 8.370 nan 0.000 0.460 681 D N 0.308 120.730 120.400 0.036 0.000 2.837 681 D HA -0.118 4.522 4.640 0.001 0.000 0.230 681 D C -0.078 176.237 176.300 0.025 0.000 1.152 681 D CA 1.168 55.184 54.000 0.028 0.000 0.736 681 D CB -1.252 39.557 40.800 0.015 0.000 1.084 681 D HN 0.582 nan 8.370 nan 0.000 0.429 682 L N -0.224 121.027 121.223 0.046 0.000 2.379 682 L HA 0.578 4.918 4.340 0.001 0.000 0.269 682 L C 1.091 177.994 176.870 0.054 0.000 1.084 682 L CA -0.642 54.206 54.840 0.014 0.000 0.802 682 L CB 1.127 43.196 42.059 0.016 0.000 1.175 682 L HN -0.053 nan 8.230 nan 0.000 0.448 683 R N 1.434 121.903 120.500 -0.052 0.000 2.892 683 R HA 0.686 5.027 4.340 0.001 0.000 0.265 683 R C -1.685 174.551 176.300 -0.108 0.000 1.025 683 R CA -0.816 55.306 56.100 0.038 0.000 0.982 683 R CB 1.920 32.225 30.300 0.008 0.000 1.185 683 R HN 0.233 nan 8.270 nan 0.000 0.484 684 F N 0.482 120.438 119.950 0.009 0.000 2.574 684 F HA 0.245 4.772 4.527 0.000 0.000 0.313 684 F C -0.060 175.749 175.800 0.015 0.000 1.130 684 F CA -0.802 57.205 58.000 0.012 0.000 0.936 684 F CB 2.325 41.334 39.000 0.015 0.000 1.219 684 F HN 0.220 nan 8.300 nan 0.000 0.445 685 Q N 1.836 121.730 119.800 0.158 0.000 2.289 685 Q HA 0.132 4.472 4.340 0.001 0.000 0.273 685 Q C 1.275 177.359 176.000 0.140 0.000 1.029 685 Q CA 0.327 56.195 55.803 0.108 0.000 0.896 685 Q CB 1.173 29.949 28.738 0.064 0.000 1.182 685 Q HN 0.923 nan 8.270 nan 0.000 0.385 686 S N 1.784 117.547 115.700 0.104 0.000 2.393 686 S HA -0.326 4.144 4.470 0.001 0.000 0.234 686 S C 1.971 176.627 174.600 0.092 0.000 1.064 686 S CA 2.063 60.317 58.200 0.090 0.000 1.088 686 S CB -0.713 62.523 63.200 0.061 0.000 0.939 686 S HN 0.787 nan 8.310 nan 0.000 0.448 687 S N 2.856 118.603 115.700 0.078 0.000 2.419 687 S HA 0.080 4.551 4.470 0.001 0.000 0.233 687 S C 2.037 176.693 174.600 0.093 0.000 1.016 687 S CA 0.980 59.222 58.200 0.070 0.000 0.974 687 S CB -0.957 62.273 63.200 0.051 0.000 0.786 687 S HN 0.907 nan 8.310 nan 0.000 0.492 688 A N 1.744 124.640 122.820 0.126 0.000 1.877 688 A HA 0.069 4.390 4.320 0.001 0.000 0.216 688 A C 2.437 180.138 177.584 0.195 0.000 1.186 688 A CA 1.665 53.799 52.037 0.162 0.000 0.620 688 A CB -1.212 17.913 19.000 0.209 0.000 0.822 688 A HN 0.501 nan 8.150 nan 0.000 0.443 689 V N 0.076 120.111 119.914 0.202 0.000 2.287 689 V HA -0.342 3.779 4.120 0.001 0.000 0.248 689 V C 2.687 178.891 176.094 0.183 0.000 1.053 689 V CA 2.120 64.517 62.300 0.162 0.000 1.027 689 V CB -0.850 31.025 31.823 0.086 0.000 0.646 689 V HN 0.491 nan 8.190 nan 0.000 0.447 690 M N 0.138 119.807 119.600 0.117 0.000 2.065 690 M HA -0.143 4.337 4.480 0.001 0.000 0.259 690 M C 2.500 178.831 176.300 0.052 0.000 1.069 690 M CA 2.343 57.680 55.300 0.063 0.000 1.110 690 M CB -1.667 30.958 32.600 0.042 0.000 1.328 690 M HN 0.418 nan 8.290 nan 0.000 0.405 691 A N 0.316 123.177 122.820 0.069 0.000 1.917 691 A HA -0.183 4.138 4.320 0.001 0.000 0.219 691 A C 2.345 179.972 177.584 0.073 0.000 1.182 691 A CA 1.634 53.706 52.037 0.058 0.000 0.633 691 A CB -1.093 17.945 19.000 0.063 0.000 0.819 691 A HN 0.492 nan 8.150 nan 0.000 0.448 692 L N -1.274 120.028 121.223 0.132 0.000 2.131 692 L HA -0.234 4.106 4.340 0.001 0.000 0.210 692 L C 2.862 179.838 176.870 0.178 0.000 1.092 692 L CA 1.759 56.714 54.840 0.192 0.000 0.759 692 L CB -0.368 41.857 42.059 0.277 0.000 0.903 692 L HN 0.581 nan 8.230 nan 0.000 0.435 693 Q N -0.335 119.477 119.800 0.021 0.000 2.049 693 Q HA -0.188 4.152 4.340 0.001 0.000 0.198 693 Q C 2.149 178.018 176.000 -0.219 0.000 0.971 693 Q CA 1.111 56.660 55.803 -0.423 0.000 0.833 693 Q CB 0.173 28.560 28.738 -0.585 0.000 0.896 693 Q HN 0.337 nan 8.270 nan 0.000 0.434 694 E N 0.230 120.367 120.200 -0.103 0.000 2.130 694 E HA -0.241 4.109 4.350 0.001 0.000 0.196 694 E C 1.776 178.362 176.600 -0.023 0.000 0.998 694 E CA 1.264 57.630 56.400 -0.057 0.000 0.806 694 E CB -0.213 29.473 29.700 -0.022 0.000 0.738 694 E HN 0.470 nan 8.360 nan 0.000 0.459 695 A N 1.002 123.824 122.820 0.004 0.000 1.854 695 A HA -0.116 4.205 4.320 0.001 0.000 0.214 695 A C 2.532 180.154 177.584 0.062 0.000 1.192 695 A CA 1.661 53.721 52.037 0.038 0.000 0.611 695 A CB -0.563 18.463 19.000 0.044 0.000 0.832 695 A HN 0.197 nan 8.150 nan 0.000 0.442 696 S N 0.215 115.948 115.700 0.056 0.000 2.359 696 S HA -0.205 4.265 4.470 0.001 0.000 0.223 696 S C 1.872 176.519 174.600 0.079 0.000 1.039 696 S CA 1.649 59.904 58.200 0.092 0.000 1.042 696 S CB -0.449 62.837 63.200 0.143 0.000 0.915 696 S HN 0.660 nan 8.310 nan 0.000 0.439 697 E N 1.437 121.624 120.200 -0.022 0.000 2.051 697 E HA -0.127 4.223 4.350 0.001 0.000 0.192 697 E C 2.481 179.083 176.600 0.003 0.000 0.991 697 E CA 1.053 57.435 56.400 -0.030 0.000 0.799 697 E CB -0.368 29.282 29.700 -0.083 0.000 0.748 697 E HN 0.513 nan 8.360 nan 0.000 0.449 698 A N 1.192 124.021 122.820 0.015 0.000 1.917 698 A HA -0.248 4.072 4.320 0.001 0.000 0.219 698 A C 2.079 179.683 177.584 0.033 0.000 1.182 698 A CA 1.808 53.859 52.037 0.023 0.000 0.633 698 A CB -0.848 18.171 19.000 0.032 0.000 0.819 698 A HN 0.464 nan 8.150 nan 0.000 0.448 699 Y N -0.007 120.264 120.300 -0.048 0.000 2.243 699 Y HA -0.011 4.539 4.550 0.001 0.000 0.293 699 Y C 1.925 177.759 175.900 -0.109 0.000 1.124 699 Y CA 1.543 59.607 58.100 -0.060 0.000 1.159 699 Y CB -0.195 38.237 38.460 -0.046 0.000 1.008 699 Y HN 0.183 nan 8.280 nan 0.000 0.527 700 L N -0.914 120.245 121.223 -0.107 0.000 2.056 700 L HA -0.193 4.147 4.340 0.001 0.000 0.207 700 L C 2.382 178.996 176.870 -0.425 0.000 1.078 700 L CA 1.078 55.708 54.840 -0.350 0.000 0.749 700 L CB -0.711 41.240 42.059 -0.181 0.000 0.901 700 L HN 0.161 nan 8.230 nan 0.000 0.433 701 V N 0.216 120.037 119.914 -0.155 0.000 2.261 701 V HA -0.304 3.816 4.120 0.001 0.000 0.246 701 V C 2.750 178.812 176.094 -0.053 0.000 1.047 701 V CA 1.906 64.202 62.300 -0.007 0.000 1.015 701 V CB -0.772 31.064 31.823 0.022 0.000 0.642 701 V HN 0.493 nan 8.190 nan 0.000 0.446 702 A N -0.603 122.142 122.820 -0.124 0.000 2.024 702 A HA -0.210 4.110 4.320 0.001 0.000 0.220 702 A C 2.120 179.590 177.584 -0.191 0.000 1.164 702 A CA 2.151 54.111 52.037 -0.129 0.000 0.643 702 A CB -0.506 18.415 19.000 -0.132 0.000 0.806 702 A HN 0.474 nan 8.150 nan 0.000 0.451 703 L N -1.332 119.676 121.223 -0.359 0.000 2.007 703 L HA 0.040 4.380 4.340 0.001 0.000 0.205 703 L C 2.225 179.000 176.870 -0.159 0.000 1.073 703 L CA 1.803 56.410 54.840 -0.389 0.000 0.744 703 L CB -0.862 40.795 42.059 -0.671 0.000 0.898 703 L HN 0.421 nan 8.230 nan 0.000 0.435 704 F N 0.340 120.217 119.950 -0.122 0.000 2.184 704 F HA -0.317 4.211 4.527 0.000 0.000 0.301 704 F C 2.341 178.107 175.800 -0.056 0.000 1.076 704 F CA 1.362 59.319 58.000 -0.071 0.000 1.295 704 F CB -0.251 38.714 39.000 -0.057 0.000 1.026 704 F HN 0.305 nan 8.300 nan 0.000 0.494 705 E N 0.360 120.633 120.200 0.122 0.000 2.007 705 E HA -0.222 4.128 4.350 0.001 0.000 0.194 705 E C 1.786 178.406 176.600 0.034 0.000 0.999 705 E CA 1.465 57.900 56.400 0.058 0.000 0.811 705 E CB -0.355 29.359 29.700 0.023 0.000 0.762 705 E HN 0.376 nan 8.360 nan 0.000 0.450 706 D N 0.610 121.011 120.400 0.002 0.000 2.133 706 D HA -0.170 4.470 4.640 0.001 0.000 0.192 706 D C 2.078 178.387 176.300 0.016 0.000 1.001 706 D CA 1.748 55.743 54.000 -0.008 0.000 0.844 706 D CB -0.801 39.976 40.800 -0.037 0.000 0.944 706 D HN 0.145 nan 8.370 nan 0.000 0.447 707 T N 1.066 115.644 114.554 0.040 0.000 2.607 707 T HA -0.231 4.119 4.350 0.001 0.000 0.267 707 T C 1.708 176.447 174.700 0.065 0.000 1.049 707 T CA 1.695 63.838 62.100 0.071 0.000 1.162 707 T CB -0.539 68.421 68.868 0.152 0.000 0.863 707 T HN 0.100 nan 8.240 nan 0.000 0.424 708 N N 0.844 119.584 118.700 0.067 0.000 2.272 708 N HA -0.038 4.703 4.740 0.001 0.000 0.185 708 N C 1.669 177.201 175.510 0.036 0.000 1.014 708 N CA 0.960 54.034 53.050 0.040 0.000 0.870 708 N CB -0.496 38.009 38.487 0.029 0.000 0.975 708 N HN 0.392 nan 8.380 nan 0.000 0.433 709 L N -0.423 120.821 121.223 0.036 0.000 2.023 709 L HA -0.037 4.303 4.340 0.001 0.000 0.205 709 L C 2.390 179.295 176.870 0.058 0.000 1.073 709 L CA 1.075 55.936 54.840 0.035 0.000 0.745 709 L CB -0.732 41.336 42.059 0.014 0.000 0.900 709 L HN 0.187 nan 8.230 nan 0.000 0.435 710 A N 0.301 123.149 122.820 0.047 0.000 1.869 710 A HA -0.333 3.987 4.320 0.001 0.000 0.218 710 A C 2.499 180.145 177.584 0.103 0.000 1.203 710 A CA 2.418 54.498 52.037 0.071 0.000 0.638 710 A CB -1.079 17.950 19.000 0.048 0.000 0.831 710 A HN 0.465 nan 8.150 nan 0.000 0.450 711 A N 0.002 122.863 122.820 0.068 0.000 1.869 711 A HA -0.236 4.084 4.320 0.001 0.000 0.218 711 A C 2.139 179.756 177.584 0.055 0.000 1.203 711 A CA 2.001 54.070 52.037 0.053 0.000 0.638 711 A CB -0.943 18.077 19.000 0.034 0.000 0.831 711 A HN 0.591 nan 8.150 nan 0.000 0.450 712 I N -1.355 119.249 120.570 0.056 0.000 2.194 712 I HA -0.320 3.850 4.170 0.001 0.000 0.246 712 I C 2.457 178.615 176.117 0.069 0.000 1.093 712 I CA 2.056 63.386 61.300 0.050 0.000 1.355 712 I CB -0.673 37.355 38.000 0.047 0.000 1.046 712 I HN 0.594 nan 8.210 nan 0.000 0.413 713 H N 1.211 120.284 119.070 0.005 0.000 2.518 713 H HA -0.010 4.546 4.556 0.000 0.000 0.289 713 H C 1.620 176.951 175.328 0.005 0.000 1.051 713 H CA 1.161 57.212 56.048 0.005 0.000 1.280 713 H CB 0.149 29.914 29.762 0.006 0.000 1.380 713 H HN 0.331 nan 8.280 nan 0.000 0.566 714 A N 0.161 122.971 122.820 -0.016 0.000 2.545 714 A HA 0.230 4.550 4.320 0.001 0.000 0.277 714 A C 0.416 177.971 177.584 -0.048 0.000 1.301 714 A CA -0.174 51.830 52.037 -0.055 0.000 0.935 714 A CB -0.238 18.768 19.000 0.009 0.000 1.093 714 A HN 0.444 nan 8.150 nan 0.000 0.519 715 K N -0.391 119.978 120.400 -0.052 0.000 3.148 715 K HA -0.195 4.125 4.320 0.001 0.000 0.267 715 K C -0.124 176.467 176.600 -0.016 0.000 0.996 715 K CA 0.947 57.213 56.287 -0.035 0.000 0.737 715 K CB -1.178 31.295 32.500 -0.045 0.000 1.308 715 K HN 0.681 nan 8.250 nan 0.000 0.470 716 R N -0.680 119.817 120.500 -0.005 0.000 2.855 716 R HA 0.475 4.815 4.340 0.001 0.000 0.266 716 R C 0.629 176.931 176.300 0.003 0.000 1.034 716 R CA -0.297 55.803 56.100 0.000 0.000 0.944 716 R CB 1.759 32.061 30.300 0.004 0.000 1.219 716 R HN 0.068 nan 8.270 nan 0.000 0.474 717 V N -3.131 116.783 119.914 -0.000 0.000 3.337 717 V HA 0.324 4.444 4.120 0.001 0.000 0.307 717 V C -0.404 175.684 176.094 -0.010 0.000 1.505 717 V CA -0.116 62.182 62.300 -0.003 0.000 1.072 717 V CB 1.211 33.031 31.823 -0.005 0.000 0.929 717 V HN 0.598 nan 8.190 nan 0.000 0.455 718 T N 4.563 119.113 114.554 -0.007 0.000 2.833 718 T HA 0.610 4.961 4.350 0.001 0.000 0.297 718 T C -0.002 174.695 174.700 -0.005 0.000 1.015 718 T CA -0.167 61.926 62.100 -0.012 0.000 0.963 718 T CB 1.476 70.338 68.868 -0.009 0.000 0.955 718 T HN 0.571 nan 8.240 nan 0.000 0.449 719 I N 1.733 122.295 120.570 -0.013 0.000 2.598 719 I HA 0.418 4.588 4.170 0.001 0.000 0.284 719 I C -0.301 175.826 176.117 0.018 0.000 1.140 719 I CA -0.066 61.239 61.300 0.008 0.000 1.420 719 I CB 0.166 38.168 38.000 0.003 0.000 1.387 719 I HN 0.496 nan 8.210 nan 0.000 0.553 720 M N 6.746 126.365 119.600 0.031 0.000 2.664 720 M HA 0.422 4.903 4.480 0.001 0.000 0.314 720 M C -1.764 174.564 176.300 0.047 0.000 1.200 720 M CA -1.580 53.740 55.300 0.033 0.000 0.916 720 M CB 1.857 34.472 32.600 0.025 0.000 1.717 720 M HN 0.269 nan 8.290 nan 0.000 0.470 721 P HA -0.253 nan 4.420 nan 0.000 0.218 721 P C 0.618 177.945 177.300 0.045 0.000 1.154 721 P CA 1.632 64.762 63.100 0.050 0.000 0.872 721 P CB -0.121 31.603 31.700 0.041 0.000 0.790 722 K N -1.221 119.202 120.400 0.038 0.000 2.360 722 K HA -0.133 4.188 4.320 0.001 0.000 0.201 722 K C 1.132 177.755 176.600 0.039 0.000 1.046 722 K CA 1.470 57.778 56.287 0.035 0.000 0.945 722 K CB -0.617 31.901 32.500 0.031 0.000 0.750 722 K HN 0.128 nan 8.250 nan 0.000 0.464 723 D N 1.721 122.148 120.400 0.046 0.000 2.137 723 D HA -0.018 4.623 4.640 0.001 0.000 0.202 723 D C 2.076 178.405 176.300 0.048 0.000 0.970 723 D CA 0.911 54.941 54.000 0.049 0.000 0.837 723 D CB -0.086 40.748 40.800 0.056 0.000 0.981 723 D HN 0.254 nan 8.370 nan 0.000 0.475 724 I N 0.790 121.395 120.570 0.059 0.000 2.454 724 I HA -0.257 3.914 4.170 0.001 0.000 0.254 724 I C 2.231 178.366 176.117 0.030 0.000 1.156 724 I CA 1.079 62.410 61.300 0.051 0.000 1.433 724 I CB -0.170 37.870 38.000 0.066 0.000 1.082 724 I HN -0.027 nan 8.210 nan 0.000 0.432 725 Q N 0.101 119.921 119.800 0.033 0.000 2.163 725 Q HA -0.126 4.214 4.340 0.001 0.000 0.198 725 Q C 2.214 178.227 176.000 0.022 0.000 0.954 725 Q CA 0.893 56.712 55.803 0.027 0.000 0.851 725 Q CB -0.017 28.738 28.738 0.028 0.000 0.928 725 Q HN 0.326 nan 8.270 nan 0.000 0.459 726 L N 0.686 121.922 121.223 0.023 0.000 2.046 726 L HA -0.124 4.217 4.340 0.001 0.000 0.208 726 L C 2.128 179.001 176.870 0.006 0.000 1.077 726 L CA 1.986 56.836 54.840 0.016 0.000 0.747 726 L CB -0.790 41.282 42.059 0.021 0.000 0.896 726 L HN 0.158 nan 8.230 nan 0.000 0.432 727 A N -0.170 122.654 122.820 0.005 0.000 1.892 727 A HA -0.258 4.062 4.320 0.001 0.000 0.218 727 A C 2.376 179.957 177.584 -0.005 0.000 1.188 727 A CA 2.128 54.161 52.037 -0.007 0.000 0.631 727 A CB -0.603 18.390 19.000 -0.013 0.000 0.822 727 A HN 0.539 nan 8.150 nan 0.000 0.447 728 R N -1.472 119.031 120.500 0.006 0.000 2.115 728 R HA -0.002 4.339 4.340 0.001 0.000 0.226 728 R C 2.362 178.673 176.300 0.018 0.000 1.100 728 R CA 0.742 56.853 56.100 0.019 0.000 0.980 728 R CB -0.344 29.976 30.300 0.034 0.000 0.875 728 R HN 0.373 nan 8.270 nan 0.000 0.445 729 R N 1.268 121.776 120.500 0.014 0.000 2.081 729 R HA -0.034 4.307 4.340 0.001 0.000 0.235 729 R C 2.149 178.453 176.300 0.006 0.000 1.131 729 R CA 1.301 57.408 56.100 0.012 0.000 0.960 729 R CB -0.241 30.065 30.300 0.011 0.000 0.856 729 R HN 0.227 nan 8.270 nan 0.000 0.436 730 I N -0.119 120.451 120.570 0.000 0.000 2.233 730 I HA -0.212 3.959 4.170 0.001 0.000 0.243 730 I C 2.582 178.697 176.117 -0.003 0.000 1.093 730 I CA 0.827 62.123 61.300 -0.006 0.000 1.380 730 I CB -0.309 37.681 38.000 -0.018 0.000 1.067 730 I HN 0.110 nan 8.210 nan 0.000 0.413 731 R N 0.732 121.232 120.500 -0.001 0.000 2.133 731 R HA -0.190 4.150 4.340 0.001 0.000 0.247 731 R C 1.342 177.650 176.300 0.013 0.000 1.151 731 R CA 1.432 57.535 56.100 0.005 0.000 0.971 731 R CB -0.399 29.907 30.300 0.010 0.000 0.866 731 R HN 0.617 nan 8.270 nan 0.000 0.447 732 G N -0.003 108.806 108.800 0.016 0.000 2.135 732 G HA2 -0.199 3.761 3.960 0.001 0.000 0.183 732 G HA3 -0.199 3.761 3.960 0.001 0.000 0.183 732 G C 0.154 175.068 174.900 0.024 0.000 1.004 732 G CA 0.094 45.204 45.100 0.017 0.000 0.677 732 G HN 0.405 nan 8.290 nan 0.000 0.512 733 E N -0.526 119.693 120.200 0.033 0.000 2.437 733 E HA 0.295 4.645 4.350 0.001 0.000 0.189 733 E C 1.082 177.700 176.600 0.030 0.000 1.054 733 E CA 0.724 57.148 56.400 0.041 0.000 0.874 733 E CB 0.203 29.946 29.700 0.072 0.000 1.011 733 E HN 0.836 nan 8.360 nan 0.000 0.474 734 R N 0.000 120.514 120.500 0.023 0.000 2.786 734 R HA 0.000 4.340 4.340 0.001 0.000 0.208 734 R CA 0.000 56.111 56.100 0.018 0.000 0.921 734 R CB 0.000 30.313 30.300 0.021 0.000 0.687 734 R HN 0.000 nan 8.270 nan 0.000 0.535