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 1o9k_1_F DATA FIRST_RESID 644 DATA SEQUENCE STSLSLFYKK VYRLAYLRLN TLCERLLSEH PELEHIIWTL FQHTLQNEYE DATA SEQUENCE LMRDRHLDQI MMCSMYGICK VKNIDLKFKI IVTAYKDLPH AVQETFKRVL DATA SEQUENCE IKEEEYDSII VFYNSVFMQR LKTNILQYAS TRPPTLSPIP HIPR 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 644 S HA 0.000 nan 4.470 nan 0.000 0.327 644 S C 0.000 174.614 174.600 0.023 0.000 1.055 644 S CA 0.000 58.205 58.200 0.009 0.000 1.107 644 S CB 0.000 63.201 63.200 0.002 0.000 0.593 645 T N 3.138 117.705 114.554 0.022 0.000 2.821 645 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 645 T C 2.249 176.977 174.700 0.046 0.000 1.046 645 T CA 1.871 63.989 62.100 0.031 0.000 1.139 645 T CB -0.421 68.461 68.868 0.024 0.000 0.871 645 T HN 0.915 nan 8.240 nan 0.000 0.454 646 S N 1.792 117.514 115.700 0.037 0.000 2.383 646 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 646 S C 2.032 176.682 174.600 0.084 0.000 1.026 646 S CA 0.686 58.914 58.200 0.048 0.000 0.981 646 S CB -0.715 62.494 63.200 0.015 0.000 0.818 646 S HN 0.294 nan 8.310 nan 0.000 0.472 647 L N 2.013 123.277 121.223 0.067 0.000 2.056 647 L HA 0.047 4.387 4.340 -0.000 0.000 0.207 647 L C 2.455 179.463 176.870 0.230 0.000 1.078 647 L CA 1.780 56.694 54.840 0.123 0.000 0.749 647 L CB -0.874 41.228 42.059 0.071 0.000 0.901 647 L HN 0.300 nan 8.230 nan 0.000 0.433 648 S N -0.171 115.616 115.700 0.146 0.000 2.356 648 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 648 S C 1.857 176.548 174.600 0.153 0.000 1.032 648 S CA 1.393 59.678 58.200 0.142 0.000 1.005 648 S CB -0.636 62.614 63.200 0.083 0.000 0.867 648 S HN 0.448 nan 8.310 nan 0.000 0.449 649 L N 0.736 122.033 121.223 0.123 0.000 2.042 649 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 649 L C 2.099 179.025 176.870 0.092 0.000 1.076 649 L CA 1.909 56.806 54.840 0.094 0.000 0.749 649 L CB -0.885 41.220 42.059 0.076 0.000 0.893 649 L HN 0.336 nan 8.230 nan 0.000 0.432 650 F N -0.213 119.724 119.950 -0.021 0.000 2.134 650 F HA -0.297 4.230 4.527 0.000 0.000 0.299 650 F C 2.263 177.952 175.800 -0.186 0.000 1.097 650 F CA 1.742 59.680 58.000 -0.103 0.000 1.264 650 F CB -0.463 38.456 39.000 -0.136 0.000 1.001 650 F HN 0.063 nan 8.300 nan 0.000 0.479 651 Y N 0.419 120.694 120.300 -0.042 0.000 2.314 651 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 651 Y C 2.353 177.996 175.900 -0.428 0.000 1.129 651 Y CA 1.423 59.296 58.100 -0.378 0.000 1.201 651 Y CB -0.384 37.882 38.460 -0.323 0.000 0.999 651 Y HN -0.030 nan 8.280 nan 0.000 0.541 652 K N 0.100 120.511 120.400 0.019 0.000 2.097 652 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 652 K C 1.961 178.570 176.600 0.016 0.000 1.049 652 K CA 1.502 57.846 56.287 0.096 0.000 0.933 652 K CB -0.041 32.515 32.500 0.093 0.000 0.717 652 K HN 0.229 nan 8.250 nan 0.000 0.442 653 K N 0.168 120.500 120.400 -0.113 0.000 2.044 653 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 653 K C 1.977 178.455 176.600 -0.204 0.000 1.049 653 K CA 0.938 57.138 56.287 -0.145 0.000 0.945 653 K CB 0.046 32.435 32.500 -0.185 0.000 0.724 653 K HN -0.089 nan 8.250 nan 0.000 0.440 654 V N 0.938 120.599 119.914 -0.421 0.000 2.469 654 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 654 V C 1.984 178.017 176.094 -0.100 0.000 1.064 654 V CA 1.644 63.707 62.300 -0.395 0.000 1.066 654 V CB -0.645 30.765 31.823 -0.688 0.000 0.667 654 V HN 0.235 nan 8.190 nan 0.000 0.461 655 Y N 0.418 120.736 120.300 0.030 0.000 2.200 655 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 655 Y C 2.692 178.637 175.900 0.076 0.000 1.137 655 Y CA 1.554 59.784 58.100 0.216 0.000 1.163 655 Y CB -0.646 38.003 38.460 0.315 0.000 0.988 655 Y HN 0.164 nan 8.280 nan 0.000 0.518 656 R N 0.180 120.781 120.500 0.168 0.000 2.115 656 R HA -0.101 4.239 4.340 -0.000 0.000 0.226 656 R C 2.171 178.498 176.300 0.044 0.000 1.100 656 R CA 0.782 56.925 56.100 0.071 0.000 0.980 656 R CB -0.391 29.942 30.300 0.056 0.000 0.875 656 R HN 0.343 nan 8.270 nan 0.000 0.445 657 L N 0.602 121.836 121.223 0.020 0.000 2.072 657 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 657 L C 2.215 179.120 176.870 0.059 0.000 1.079 657 L CA 1.828 56.673 54.840 0.008 0.000 0.752 657 L CB -0.844 41.186 42.059 -0.048 0.000 0.906 657 L HN 0.301 nan 8.230 nan 0.000 0.436 658 A N -0.744 122.126 122.820 0.082 0.000 1.902 658 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 658 A C 2.136 179.804 177.584 0.139 0.000 1.181 658 A CA 1.725 53.845 52.037 0.139 0.000 0.623 658 A CB -1.042 17.915 19.000 -0.072 0.000 0.818 658 A HN 0.608 nan 8.150 nan 0.000 0.443 659 Y N 0.523 120.703 120.300 -0.201 0.000 2.200 659 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 659 Y C 1.930 177.737 175.900 -0.155 0.000 1.137 659 Y CA 1.529 59.375 58.100 -0.422 0.000 1.163 659 Y CB -0.293 37.653 38.460 -0.857 0.000 0.988 659 Y HN 0.207 nan 8.280 nan 0.000 0.518 660 L N -0.179 120.915 121.223 -0.216 0.000 2.046 660 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 660 L C 2.502 179.287 176.870 -0.141 0.000 1.077 660 L CA 1.687 56.398 54.840 -0.215 0.000 0.747 660 L CB -0.499 41.531 42.059 -0.049 0.000 0.896 660 L HN 0.192 nan 8.230 nan 0.000 0.432 661 R N -0.479 120.027 120.500 0.010 0.000 2.148 661 R HA -0.091 4.249 4.340 -0.000 0.000 0.223 661 R C 2.230 178.584 176.300 0.090 0.000 1.088 661 R CA 0.740 56.912 56.100 0.119 0.000 0.985 661 R CB -0.171 30.299 30.300 0.283 0.000 0.880 661 R HN 0.353 nan 8.270 nan 0.000 0.451 662 L N 1.396 122.656 121.223 0.061 0.000 1.988 662 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 662 L C 2.309 179.134 176.870 -0.075 0.000 1.071 662 L CA 1.527 56.417 54.840 0.083 0.000 0.744 662 L CB -0.569 41.617 42.059 0.212 0.000 0.893 662 L HN 0.304 nan 8.230 nan 0.000 0.433 663 N N -0.581 117.917 118.700 -0.337 0.000 2.132 663 N HA -0.222 4.518 4.740 -0.000 0.000 0.191 663 N C 1.484 176.900 175.510 -0.156 0.000 1.015 663 N CA 2.294 55.141 53.050 -0.338 0.000 0.864 663 N CB 0.006 38.089 38.487 -0.672 0.000 1.006 663 N HN 0.367 nan 8.380 nan 0.000 0.430 664 T N 0.955 115.436 114.554 -0.123 0.000 2.867 664 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 664 T C 1.774 176.461 174.700 -0.022 0.000 1.057 664 T CA 0.399 62.465 62.100 -0.057 0.000 1.136 664 T CB -0.032 68.814 68.868 -0.036 0.000 0.874 664 T HN 0.084 nan 8.240 nan 0.000 0.466 665 L N 0.251 121.474 121.223 0.000 0.000 2.270 665 L HA 0.163 4.503 4.340 -0.000 0.000 0.210 665 L C 2.327 179.204 176.870 0.011 0.000 1.104 665 L CA 0.999 55.853 54.840 0.023 0.000 0.804 665 L CB -0.589 41.507 42.059 0.062 0.000 0.937 665 L HN 0.317 nan 8.230 nan 0.000 0.450 666 C N -0.766 118.536 119.300 0.004 0.000 2.467 666 C HA -0.033 4.427 4.460 -0.000 0.000 0.279 666 C C 2.310 177.307 174.990 0.013 0.000 1.347 666 C CA 0.147 59.173 59.018 0.015 0.000 1.748 666 C CB -0.518 27.239 27.740 0.029 0.000 1.977 666 C HN 0.496 nan 8.230 nan 0.000 0.501 667 E N 0.103 120.301 120.200 -0.004 0.000 2.482 667 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 667 E C 1.925 178.525 176.600 0.001 0.000 1.047 667 E CA 0.451 56.850 56.400 -0.001 0.000 0.869 667 E CB 0.065 29.756 29.700 -0.014 0.000 0.836 667 E HN 0.619 nan 8.360 nan 0.000 0.520 668 R N -0.708 119.793 120.500 0.001 0.000 2.316 668 R HA 0.129 4.469 4.340 -0.000 0.000 0.201 668 R C 1.274 177.578 176.300 0.007 0.000 0.888 668 R CA 0.034 56.134 56.100 0.001 0.000 1.041 668 R CB 0.476 30.773 30.300 -0.006 0.000 1.115 668 R HN -0.001 nan 8.270 nan 0.000 0.559 669 L N -0.560 120.670 121.223 0.011 0.000 2.547 669 L HA 0.228 4.568 4.340 -0.000 0.000 0.218 669 L C 1.107 178.000 176.870 0.037 0.000 1.048 669 L CA 1.241 56.089 54.840 0.013 0.000 0.859 669 L CB 0.384 42.440 42.059 -0.004 0.000 1.128 669 L HN 0.016 nan 8.230 nan 0.000 0.483 670 L N -0.912 120.341 121.223 0.050 0.000 2.965 670 L HA 0.176 4.516 4.340 -0.000 0.000 0.254 670 L C 1.805 178.746 176.870 0.118 0.000 1.220 670 L CA 0.123 55.028 54.840 0.108 0.000 1.023 670 L CB -0.036 42.063 42.059 0.067 0.000 1.355 670 L HN 0.127 nan 8.230 nan 0.000 0.545 671 S N -0.696 115.043 115.700 0.065 0.000 2.440 671 S HA -0.171 4.299 4.470 -0.000 0.000 0.240 671 S C 1.447 176.049 174.600 0.004 0.000 1.014 671 S CA 1.071 59.290 58.200 0.032 0.000 0.980 671 S CB -0.159 63.049 63.200 0.013 0.000 0.775 671 S HN 0.450 nan 8.310 nan 0.000 0.499 672 E N 0.861 121.059 120.200 -0.003 0.000 2.478 672 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 672 E C -0.207 176.123 176.600 -0.451 0.000 1.045 672 E CA 0.430 56.707 56.400 -0.204 0.000 0.868 672 E CB -0.080 29.463 29.700 -0.262 0.000 0.885 672 E HN 0.794 nan 8.360 nan 0.000 0.505 673 H N -0.821 118.249 119.070 0.000 0.000 2.535 673 H HA 0.218 4.774 4.556 0.000 0.000 0.232 673 H C -2.005 173.332 175.328 0.016 0.000 1.405 673 H CA -1.642 54.408 56.048 0.003 0.000 1.224 673 H CB 0.612 30.370 29.762 -0.007 0.000 1.763 673 H HN -0.030 nan 8.280 nan 0.000 0.529 674 P HA -0.200 nan 4.420 nan 0.000 0.231 674 P C 1.384 178.739 177.300 0.092 0.000 1.154 674 P CA 1.083 64.226 63.100 0.073 0.000 0.762 674 P CB 0.384 32.109 31.700 0.042 0.000 0.790 675 E N -0.576 119.682 120.200 0.097 0.000 2.447 675 E HA -0.000 4.350 4.350 -0.000 0.000 0.195 675 E C 1.558 178.222 176.600 0.108 0.000 1.028 675 E CA 0.363 56.823 56.400 0.100 0.000 0.876 675 E CB -0.924 28.821 29.700 0.074 0.000 0.885 675 E HN 0.275 nan 8.360 nan 0.000 0.500 676 L N 0.933 122.217 121.223 0.101 0.000 2.044 676 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 676 L C 2.821 179.760 176.870 0.116 0.000 1.075 676 L CA 1.542 56.426 54.840 0.074 0.000 0.747 676 L CB -0.598 41.485 42.059 0.040 0.000 0.903 676 L HN 0.168 nan 8.230 nan 0.000 0.435 677 E N 0.029 120.316 120.200 0.146 0.000 2.068 677 E HA -0.371 3.979 4.350 -0.000 0.000 0.207 677 E C 2.290 179.080 176.600 0.315 0.000 1.032 677 E CA 2.030 58.550 56.400 0.199 0.000 0.839 677 E CB -0.151 29.649 29.700 0.168 0.000 0.758 677 E HN 0.425 nan 8.360 nan 0.000 0.457 678 H N 0.423 119.610 119.070 0.195 0.000 2.353 678 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 678 H C 2.195 177.640 175.328 0.194 0.000 1.090 678 H CA 1.812 57.996 56.048 0.227 0.000 1.327 678 H CB -0.316 29.538 29.762 0.153 0.000 1.383 678 H HN 0.278 nan 8.280 nan 0.000 0.508 679 I N 0.066 120.765 120.570 0.215 0.000 2.226 679 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 679 I C 2.510 178.619 176.117 -0.014 0.000 1.100 679 I CA 1.076 62.382 61.300 0.010 0.000 1.374 679 I CB -0.242 37.693 38.000 -0.108 0.000 1.057 679 I HN 0.172 nan 8.210 nan 0.000 0.413 680 I N -0.045 120.578 120.570 0.088 0.000 2.208 680 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 680 I C 2.489 178.795 176.117 0.317 0.000 1.097 680 I CA 1.600 62.982 61.300 0.137 0.000 1.363 680 I CB -0.617 37.481 38.000 0.162 0.000 1.051 680 I HN 0.552 nan 8.210 nan 0.000 0.413 681 W N 2.296 123.748 121.300 0.253 0.000 2.392 681 W HA -0.193 4.467 4.660 -0.000 0.000 0.279 681 W C 2.042 178.722 176.519 0.268 0.000 1.225 681 W CA 1.599 59.132 57.345 0.313 0.000 1.233 681 W CB -0.200 29.423 29.460 0.272 0.000 1.122 681 W HN 0.125 nan 8.180 nan 0.000 0.561 682 T N 1.795 116.393 114.554 0.073 0.000 2.821 682 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 682 T C 1.946 176.673 174.700 0.045 0.000 1.046 682 T CA 1.306 63.392 62.100 -0.024 0.000 1.139 682 T CB -0.569 68.378 68.868 0.131 0.000 0.871 682 T HN 0.157 nan 8.240 nan 0.000 0.454 683 L N 0.025 121.321 121.223 0.123 0.000 2.027 683 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 683 L C 2.357 179.416 176.870 0.314 0.000 1.074 683 L CA 1.567 56.547 54.840 0.235 0.000 0.745 683 L CB -0.447 41.719 42.059 0.180 0.000 0.898 683 L HN 0.187 nan 8.230 nan 0.000 0.433 684 F N 0.965 120.967 119.950 0.086 0.000 2.091 684 F HA -0.309 4.218 4.527 -0.000 0.000 0.299 684 F C 2.754 178.522 175.800 -0.053 0.000 1.103 684 F CA 1.786 59.844 58.000 0.098 0.000 1.228 684 F CB -0.757 38.345 39.000 0.169 0.000 0.984 684 F HN 0.237 nan 8.300 nan 0.000 0.477 685 Q N -0.867 118.782 119.800 -0.253 0.000 2.016 685 Q HA -0.274 4.066 4.340 -0.000 0.000 0.200 685 Q C 2.318 178.292 176.000 -0.043 0.000 0.978 685 Q CA 1.999 57.535 55.803 -0.445 0.000 0.833 685 Q CB -0.649 27.513 28.738 -0.960 0.000 0.895 685 Q HN 0.647 nan 8.270 nan 0.000 0.427 686 H N -0.061 118.984 119.070 -0.041 0.000 2.353 686 H HA -0.108 4.448 4.556 0.000 0.000 0.298 686 H C 1.805 177.201 175.328 0.115 0.000 1.103 686 H CA 2.510 58.583 56.048 0.040 0.000 1.293 686 H CB -0.163 29.634 29.762 0.058 0.000 1.372 686 H HN 0.164 nan 8.280 nan 0.000 0.501 687 T N 0.966 115.574 114.554 0.090 0.000 2.622 687 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 687 T C 2.252 177.054 174.700 0.170 0.000 1.047 687 T CA 1.668 63.835 62.100 0.111 0.000 1.159 687 T CB -0.479 68.590 68.868 0.336 0.000 0.863 687 T HN 0.251 nan 8.240 nan 0.000 0.422 688 L N 0.671 122.071 121.223 0.296 0.000 2.127 688 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 688 L C 2.844 179.968 176.870 0.423 0.000 1.089 688 L CA 1.426 56.502 54.840 0.393 0.000 0.757 688 L CB -0.427 41.908 42.059 0.459 0.000 0.899 688 L HN 0.327 nan 8.230 nan 0.000 0.434 689 Q N -0.808 119.146 119.800 0.256 0.000 2.250 689 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 689 Q C 1.588 177.659 176.000 0.119 0.000 0.941 689 Q CA 0.782 56.664 55.803 0.132 0.000 0.872 689 Q CB 0.426 29.194 28.738 0.050 0.000 0.965 689 Q HN 0.514 nan 8.270 nan 0.000 0.480 690 N N -0.510 118.186 118.700 -0.006 0.000 2.516 690 N HA 0.008 4.748 4.740 -0.000 0.000 0.197 690 N C 0.023 175.463 175.510 -0.116 0.000 1.064 690 N CA 0.387 53.390 53.050 -0.079 0.000 0.866 690 N CB 0.665 38.965 38.487 -0.311 0.000 1.255 690 N HN 0.088 nan 8.380 nan 0.000 0.447 691 E N 1.474 121.595 120.200 -0.132 0.000 2.542 691 E HA 0.061 4.411 4.350 -0.000 0.000 0.224 691 E C 0.627 177.195 176.600 -0.053 0.000 1.110 691 E CA -0.431 55.883 56.400 -0.142 0.000 1.350 691 E CB -0.392 29.251 29.700 -0.095 0.000 1.302 691 E HN 0.513 nan 8.360 nan 0.000 0.435 692 Y N 0.190 120.536 120.300 0.077 0.000 2.241 692 Y HA -0.119 4.431 4.550 -0.000 0.000 0.286 692 Y C 1.592 177.556 175.900 0.106 0.000 1.166 692 Y CA 0.946 59.121 58.100 0.125 0.000 1.203 692 Y CB -0.276 38.273 38.460 0.149 0.000 0.977 692 Y HN -0.049 nan 8.280 nan 0.000 0.529 693 E N 0.600 120.670 120.200 -0.217 0.000 2.333 693 E HA -0.139 4.211 4.350 -0.000 0.000 0.198 693 E C 1.892 178.521 176.600 0.048 0.000 1.007 693 E CA 0.682 57.052 56.400 -0.052 0.000 0.845 693 E CB -0.265 29.331 29.700 -0.173 0.000 0.766 693 E HN 0.498 nan 8.360 nan 0.000 0.507 694 L N 0.231 121.498 121.223 0.072 0.000 2.362 694 L HA -0.067 4.273 4.340 -0.000 0.000 0.219 694 L C 1.959 178.951 176.870 0.203 0.000 1.134 694 L CA 0.992 55.933 54.840 0.167 0.000 0.807 694 L CB -0.151 42.040 42.059 0.219 0.000 0.927 694 L HN 0.065 nan 8.230 nan 0.000 0.447 695 M N -1.321 118.393 119.600 0.189 0.000 2.514 695 M HA 0.034 4.514 4.480 -0.000 0.000 0.258 695 M C 0.896 177.270 176.300 0.123 0.000 1.119 695 M CA 0.272 55.675 55.300 0.172 0.000 1.111 695 M CB -0.668 32.048 32.600 0.193 0.000 1.390 695 M HN 0.075 nan 8.290 nan 0.000 0.475 696 R N 2.626 123.197 120.500 0.118 0.000 2.549 696 R HA -0.117 4.223 4.340 -0.000 0.000 0.336 696 R C -0.388 175.952 176.300 0.066 0.000 0.891 696 R CA 0.732 56.885 56.100 0.088 0.000 1.102 696 R CB -0.280 30.069 30.300 0.082 0.000 0.899 696 R HN 0.312 nan 8.270 nan 0.000 0.407 697 D N 1.832 122.269 120.400 0.061 0.000 3.041 697 D HA -0.198 4.442 4.640 -0.000 0.000 0.220 697 D C -0.334 176.003 176.300 0.062 0.000 1.157 697 D CA 1.228 55.266 54.000 0.064 0.000 0.876 697 D CB -0.322 40.517 40.800 0.065 0.000 1.107 697 D HN 0.651 nan 8.370 nan 0.000 0.422 698 R N -0.902 119.631 120.500 0.054 0.000 3.076 698 R HA 0.510 4.850 4.340 -0.000 0.000 0.239 698 R C -0.091 176.263 176.300 0.090 0.000 1.392 698 R CA -0.725 55.398 56.100 0.039 0.000 1.044 698 R CB 1.545 31.821 30.300 -0.039 0.000 1.389 698 R HN 0.059 nan 8.270 nan 0.000 0.498 699 H N 1.264 120.329 119.070 -0.010 0.000 2.495 699 H HA 0.192 4.748 4.556 -0.000 0.000 0.348 699 H C 0.898 176.265 175.328 0.066 0.000 1.113 699 H CA -0.326 55.741 56.048 0.032 0.000 1.195 699 H CB 1.594 31.367 29.762 0.020 0.000 1.521 699 H HN 0.452 nan 8.280 nan 0.000 0.509 700 L N 2.975 124.237 121.223 0.066 0.000 2.010 700 L HA -0.266 4.074 4.340 -0.000 0.000 0.219 700 L C 1.025 178.133 176.870 0.396 0.000 1.077 700 L CA 2.081 57.071 54.840 0.250 0.000 0.773 700 L CB -0.136 42.003 42.059 0.133 0.000 0.892 700 L HN 0.674 nan 8.230 nan 0.000 0.436 701 D N -0.812 119.948 120.400 0.600 0.000 2.309 701 D HA -0.186 4.454 4.640 -0.000 0.000 0.212 701 D C 2.203 178.500 176.300 -0.005 0.000 0.968 701 D CA 0.776 54.940 54.000 0.273 0.000 0.882 701 D CB -0.022 40.912 40.800 0.223 0.000 0.918 701 D HN 0.532 nan 8.370 nan 0.000 0.503 702 Q N -0.469 119.361 119.800 0.050 0.000 2.137 702 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 702 Q C 1.855 177.814 176.000 -0.068 0.000 0.960 702 Q CA 0.480 56.238 55.803 -0.075 0.000 0.847 702 Q CB 0.171 28.820 28.738 -0.147 0.000 0.915 702 Q HN 0.210 nan 8.270 nan 0.000 0.448 703 I N 0.487 121.047 120.570 -0.016 0.000 2.353 703 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 703 I C 2.223 178.078 176.117 -0.436 0.000 1.119 703 I CA 1.134 62.392 61.300 -0.070 0.000 1.417 703 I CB -0.291 37.827 38.000 0.197 0.000 1.078 703 I HN 0.284 nan 8.210 nan 0.000 0.421 704 M N -0.162 119.093 119.600 -0.575 0.000 2.084 704 M HA -0.298 4.182 4.480 -0.000 0.000 0.259 704 M C 2.382 178.441 176.300 -0.401 0.000 1.072 704 M CA 2.080 56.866 55.300 -0.857 0.000 1.107 704 M CB -0.153 32.271 32.600 -0.293 0.000 1.299 704 M HN 0.118 nan 8.290 nan 0.000 0.413 705 M N -0.402 119.063 119.600 -0.225 0.000 2.108 705 M HA -0.267 4.213 4.480 -0.000 0.000 0.261 705 M C 2.310 178.524 176.300 -0.143 0.000 1.066 705 M CA 1.596 56.816 55.300 -0.132 0.000 1.107 705 M CB -0.823 31.758 32.600 -0.031 0.000 1.356 705 M HN 0.525 nan 8.290 nan 0.000 0.406 706 C N -0.306 118.889 119.300 -0.175 0.000 2.432 706 C HA -0.078 4.382 4.460 -0.000 0.000 0.280 706 C C 2.992 177.812 174.990 -0.282 0.000 1.353 706 C CA 0.984 59.831 59.018 -0.285 0.000 1.766 706 C CB -0.944 26.263 27.740 -0.888 0.000 1.924 706 C HN 0.545 nan 8.230 nan 0.000 0.509 707 S N 0.552 116.109 115.700 -0.239 0.000 2.371 707 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 707 S C 1.860 176.453 174.600 -0.011 0.000 1.029 707 S CA 1.237 59.447 58.200 0.017 0.000 0.978 707 S CB -0.254 62.932 63.200 -0.023 0.000 0.833 707 S HN 0.573 nan 8.310 nan 0.000 0.466 708 M N -0.182 119.362 119.600 -0.093 0.000 2.065 708 M HA -0.174 4.306 4.480 -0.000 0.000 0.259 708 M C 2.132 178.327 176.300 -0.174 0.000 1.069 708 M CA 1.828 57.064 55.300 -0.107 0.000 1.110 708 M CB -0.634 31.892 32.600 -0.122 0.000 1.328 708 M HN 0.356 nan 8.290 nan 0.000 0.405 709 Y N 0.947 120.990 120.300 -0.429 0.000 2.114 709 Y HA -0.124 4.426 4.550 -0.000 0.000 0.284 709 Y C 2.408 178.089 175.900 -0.365 0.000 1.143 709 Y CA 1.879 59.614 58.100 -0.608 0.000 1.135 709 Y CB -0.895 36.827 38.460 -1.231 0.000 0.980 709 Y HN 0.188 nan 8.280 nan 0.000 0.499 710 G N 0.244 108.996 108.800 -0.080 0.000 2.442 710 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 710 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 710 G C 1.717 176.617 174.900 -0.001 0.000 1.141 710 G CA 1.368 46.557 45.100 0.149 0.000 0.763 710 G HN 0.510 nan 8.290 nan 0.000 0.554 711 I N -0.074 120.466 120.570 -0.050 0.000 2.500 711 I HA -0.087 4.083 4.170 -0.000 0.000 0.252 711 I C 2.564 178.591 176.117 -0.150 0.000 1.142 711 I CA 0.182 61.424 61.300 -0.098 0.000 1.451 711 I CB -0.024 37.898 38.000 -0.130 0.000 1.093 711 I HN 0.196 nan 8.210 nan 0.000 0.430 712 C N 0.428 119.592 119.300 -0.227 0.000 2.466 712 C HA -0.120 4.340 4.460 -0.000 0.000 0.278 712 C C 2.750 177.570 174.990 -0.284 0.000 1.288 712 C CA 0.684 59.544 59.018 -0.264 0.000 1.722 712 C CB -0.708 26.840 27.740 -0.319 0.000 2.017 712 C HN 0.402 nan 8.230 nan 0.000 0.488 713 K N 0.684 120.853 120.400 -0.384 0.000 2.097 713 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 713 K C 1.670 178.180 176.600 -0.151 0.000 1.049 713 K CA 1.259 57.348 56.287 -0.331 0.000 0.933 713 K CB -0.005 32.229 32.500 -0.444 0.000 0.717 713 K HN 0.354 nan 8.250 nan 0.000 0.442 714 V N 1.082 120.939 119.914 -0.095 0.000 2.719 714 V HA -0.093 4.027 4.120 -0.000 0.000 0.252 714 V C 1.448 177.527 176.094 -0.027 0.000 1.065 714 V CA 1.209 63.494 62.300 -0.024 0.000 1.086 714 V CB -0.142 31.703 31.823 0.035 0.000 0.700 714 V HN 0.150 nan 8.190 nan 0.000 0.467 715 K N 0.463 120.828 120.400 -0.058 0.000 2.469 715 K HA 0.162 4.482 4.320 -0.000 0.000 0.201 715 K C 0.320 176.885 176.600 -0.057 0.000 1.028 715 K CA -0.091 56.169 56.287 -0.044 0.000 1.170 715 K CB -0.424 32.044 32.500 -0.053 0.000 0.874 715 K HN 0.508 nan 8.250 nan 0.000 0.507 716 N N 0.384 119.042 118.700 -0.070 0.000 2.741 716 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 716 N C -0.635 174.817 175.510 -0.096 0.000 1.112 716 N CA 0.627 53.636 53.050 -0.068 0.000 0.750 716 N CB -0.972 37.495 38.487 -0.034 0.000 1.119 716 N HN 0.205 nan 8.380 nan 0.000 0.561 717 I N 0.301 120.779 120.570 -0.153 0.000 2.440 717 I HA 0.176 4.346 4.170 -0.000 0.000 0.294 717 I C 0.633 176.626 176.117 -0.207 0.000 0.995 717 I CA -0.387 60.783 61.300 -0.217 0.000 1.306 717 I CB 1.276 39.072 38.000 -0.341 0.000 1.407 717 I HN 0.023 nan 8.210 nan 0.000 0.501 718 D N 6.139 126.436 120.400 -0.170 0.000 2.494 718 D HA 0.284 4.924 4.640 -0.000 0.000 0.217 718 D C -0.916 175.305 176.300 -0.131 0.000 1.153 718 D CA -0.232 53.691 54.000 -0.128 0.000 0.954 718 D CB 0.051 40.810 40.800 -0.069 0.000 1.034 718 D HN 0.261 nan 8.370 nan 0.000 0.518 719 L N 3.600 124.719 121.223 -0.173 0.000 2.384 719 L HA 0.408 4.748 4.340 -0.000 0.000 0.261 719 L C -0.530 176.313 176.870 -0.046 0.000 1.024 719 L CA -0.615 54.144 54.840 -0.135 0.000 0.899 719 L CB 0.574 42.520 42.059 -0.189 0.000 1.243 719 L HN 0.084 nan 8.230 nan 0.000 0.449 720 K N 3.155 123.568 120.400 0.021 0.000 2.326 720 K HA 0.108 4.428 4.320 -0.000 0.000 0.275 720 K C 0.668 177.303 176.600 0.059 0.000 1.018 720 K CA -0.142 56.214 56.287 0.115 0.000 0.962 720 K CB 0.712 33.254 32.500 0.070 0.000 0.953 720 K HN 0.369 nan 8.250 nan 0.000 0.475 721 F N 2.236 122.145 119.950 -0.068 0.000 2.192 721 F HA -0.237 4.290 4.527 0.000 0.000 0.301 721 F C 2.265 177.961 175.800 -0.174 0.000 1.079 721 F CA 1.558 59.417 58.000 -0.234 0.000 1.303 721 F CB -0.052 38.678 39.000 -0.449 0.000 1.024 721 F HN 0.581 nan 8.300 nan 0.000 0.494 722 K N 0.202 120.642 120.400 0.067 0.000 2.097 722 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 722 K C 1.936 178.517 176.600 -0.032 0.000 1.049 722 K CA 1.278 57.559 56.287 -0.011 0.000 0.933 722 K CB -0.165 32.331 32.500 -0.007 0.000 0.717 722 K HN 0.177 nan 8.250 nan 0.000 0.442 723 I N 1.426 121.986 120.570 -0.017 0.000 2.439 723 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 723 I C 2.294 178.392 176.117 -0.031 0.000 1.139 723 I CA 0.874 62.158 61.300 -0.026 0.000 1.438 723 I CB -0.792 37.196 38.000 -0.021 0.000 1.085 723 I HN 0.152 nan 8.210 nan 0.000 0.427 724 I N 0.430 120.979 120.570 -0.036 0.000 2.142 724 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 724 I C 2.616 178.728 176.117 -0.008 0.000 1.078 724 I CA 1.128 62.409 61.300 -0.032 0.000 1.343 724 I CB -0.509 37.441 38.000 -0.084 0.000 1.046 724 I HN -0.029 nan 8.210 nan 0.000 0.405 725 V N 0.723 120.597 119.914 -0.066 0.000 2.392 725 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 725 V C 2.504 178.504 176.094 -0.156 0.000 1.059 725 V CA 2.484 64.645 62.300 -0.231 0.000 1.051 725 V CB -1.006 30.457 31.823 -0.600 0.000 0.658 725 V HN 0.497 nan 8.190 nan 0.000 0.455 726 T N 0.068 114.556 114.554 -0.109 0.000 2.821 726 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 726 T C 2.026 176.708 174.700 -0.029 0.000 1.046 726 T CA 1.484 63.543 62.100 -0.068 0.000 1.139 726 T CB -0.307 68.530 68.868 -0.052 0.000 0.871 726 T HN 0.585 nan 8.240 nan 0.000 0.454 727 A N 0.440 123.257 122.820 -0.006 0.000 1.897 727 A HA -0.024 4.296 4.320 -0.000 0.000 0.215 727 A C 2.066 179.667 177.584 0.028 0.000 1.181 727 A CA 1.202 53.243 52.037 0.007 0.000 0.620 727 A CB -0.994 18.015 19.000 0.015 0.000 0.821 727 A HN 0.530 nan 8.150 nan 0.000 0.443 728 Y N 1.363 121.632 120.300 -0.051 0.000 2.114 728 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 728 Y C 2.131 178.025 175.900 -0.010 0.000 1.165 728 Y CA 2.311 60.397 58.100 -0.022 0.000 1.148 728 Y CB -0.279 38.184 38.460 0.005 0.000 0.972 728 Y HN 0.291 nan 8.280 nan 0.000 0.504 729 K N -0.304 120.061 120.400 -0.059 0.000 2.286 729 K HA -0.212 4.108 4.320 -0.000 0.000 0.203 729 K C 1.461 177.956 176.600 -0.176 0.000 1.045 729 K CA 1.439 57.672 56.287 -0.090 0.000 0.935 729 K CB -0.251 32.266 32.500 0.030 0.000 0.737 729 K HN 0.433 nan 8.250 nan 0.000 0.460 730 D N 0.840 121.145 120.400 -0.158 0.000 2.277 730 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 730 D C 0.753 176.933 176.300 -0.199 0.000 0.962 730 D CA 0.387 54.303 54.000 -0.140 0.000 0.865 730 D CB 0.057 40.806 40.800 -0.085 0.000 0.939 730 D HN 0.124 nan 8.370 nan 0.000 0.510 731 L N 2.208 123.238 121.223 -0.322 0.000 2.506 731 L HA -0.003 4.337 4.340 -0.000 0.000 0.281 731 L C -0.855 175.769 176.870 -0.410 0.000 1.228 731 L CA -0.925 53.673 54.840 -0.403 0.000 0.850 731 L CB 0.237 41.920 42.059 -0.628 0.000 1.110 731 L HN -0.085 nan 8.230 nan 0.000 0.496 732 P HA -0.144 nan 4.420 nan 0.000 0.225 732 P C 0.490 177.725 177.300 -0.108 0.000 1.148 732 P CA 1.435 64.445 63.100 -0.150 0.000 0.779 732 P CB -0.040 31.634 31.700 -0.044 0.000 0.780 733 H N -2.669 116.367 119.070 -0.056 0.000 2.755 733 H HA 0.608 5.164 4.556 0.000 0.000 0.273 733 H C 0.643 175.939 175.328 -0.054 0.000 1.055 733 H CA -0.506 55.526 56.048 -0.027 0.000 1.191 733 H CB -0.674 29.101 29.762 0.022 0.000 1.536 733 H HN -0.028 nan 8.280 nan 0.000 0.529 734 A N 1.334 123.957 122.820 -0.328 0.000 2.498 734 A HA 0.419 4.739 4.320 -0.000 0.000 0.239 734 A C -0.228 177.297 177.584 -0.099 0.000 1.068 734 A CA -0.063 51.785 52.037 -0.316 0.000 0.766 734 A CB 0.186 18.748 19.000 -0.731 0.000 1.003 734 A HN 0.260 nan 8.150 nan 0.000 0.497 735 V N 3.246 123.148 119.914 -0.020 0.000 2.588 735 V HA 0.174 4.294 4.120 -0.000 0.000 0.304 735 V C 0.797 176.797 176.094 -0.156 0.000 1.042 735 V CA -0.455 61.814 62.300 -0.052 0.000 0.877 735 V CB 1.727 33.529 31.823 -0.036 0.000 0.996 735 V HN 1.087 nan 8.190 nan 0.000 0.425 736 Q N 1.637 121.287 119.800 -0.250 0.000 2.500 736 Q HA -0.155 4.185 4.340 -0.000 0.000 0.213 736 Q C 1.554 176.965 176.000 -0.981 0.000 0.974 736 Q CA 1.008 56.386 55.803 -0.708 0.000 0.918 736 Q CB 0.353 28.945 28.738 -0.244 0.000 0.980 736 Q HN 0.820 nan 8.270 nan 0.000 0.505 737 E N 0.364 120.269 120.200 -0.491 0.000 2.216 737 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 737 E C 1.342 177.729 176.600 -0.355 0.000 0.988 737 E CA 0.922 57.108 56.400 -0.356 0.000 0.834 737 E CB 0.284 29.868 29.700 -0.193 0.000 0.772 737 E HN 0.213 nan 8.360 nan 0.000 0.479 738 T N 0.459 114.803 114.554 -0.350 0.000 2.849 738 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 738 T C 1.194 175.767 174.700 -0.211 0.000 1.066 738 T CA 1.596 63.533 62.100 -0.272 0.000 1.130 738 T CB -0.219 68.496 68.868 -0.255 0.000 0.864 738 T HN 0.378 nan 8.240 nan 0.000 0.481 739 F N -0.433 119.463 119.950 -0.089 0.000 2.727 739 F HA 0.565 5.092 4.527 0.000 0.000 0.302 739 F C 1.717 177.462 175.800 -0.092 0.000 1.107 739 F CA -0.596 57.330 58.000 -0.124 0.000 1.277 739 F CB -0.099 38.834 39.000 -0.113 0.000 1.079 739 F HN -0.118 nan 8.300 nan 0.000 0.594 740 K N 0.751 121.004 120.400 -0.244 0.000 2.262 740 K HA 0.116 4.436 4.320 -0.000 0.000 0.200 740 K C 0.627 177.198 176.600 -0.050 0.000 1.049 740 K CA 0.332 56.571 56.287 -0.081 0.000 0.979 740 K CB 0.256 32.659 32.500 -0.162 0.000 0.773 740 K HN 0.077 nan 8.250 nan 0.000 0.474 741 R N 1.350 121.805 120.500 -0.076 0.000 2.407 741 R HA 0.246 4.586 4.340 -0.000 0.000 0.298 741 R C -1.797 174.560 176.300 0.095 0.000 1.166 741 R CA -0.214 55.894 56.100 0.015 0.000 1.006 741 R CB 1.015 31.275 30.300 -0.067 0.000 1.145 741 R HN -0.172 nan 8.270 nan 0.000 0.538 742 V N 5.003 124.988 119.914 0.118 0.000 2.588 742 V HA 0.295 4.415 4.120 -0.000 0.000 0.304 742 V C 0.202 176.231 176.094 -0.108 0.000 1.042 742 V CA -1.069 61.211 62.300 -0.035 0.000 0.877 742 V CB 1.935 33.631 31.823 -0.211 0.000 0.996 742 V HN 0.629 nan 8.190 nan 0.000 0.425 743 L N 5.084 126.119 121.223 -0.313 0.000 2.499 743 L HA 0.166 4.506 4.340 -0.000 0.000 0.273 743 L C 0.299 177.031 176.870 -0.230 0.000 1.195 743 L CA 0.702 55.156 54.840 -0.642 0.000 0.882 743 L CB 0.798 42.562 42.059 -0.491 0.000 1.133 743 L HN 0.600 nan 8.230 nan 0.000 0.483 744 I N 4.051 124.496 120.570 -0.209 0.000 3.578 744 I HA 0.048 4.218 4.170 -0.000 0.000 0.238 744 I C 1.680 177.784 176.117 -0.021 0.000 1.080 744 I CA 0.747 62.048 61.300 0.003 0.000 1.538 744 I CB -0.670 37.333 38.000 0.005 0.000 1.477 744 I HN 0.628 nan 8.210 nan 0.000 0.464 745 K N 0.606 120.966 120.400 -0.067 0.000 3.623 745 K HA 0.068 4.388 4.320 -0.000 0.000 0.187 745 K C 1.683 178.248 176.600 -0.059 0.000 1.136 745 K CA 0.171 56.433 56.287 -0.043 0.000 1.555 745 K CB 0.112 32.597 32.500 -0.026 0.000 2.144 745 K HN 0.178 nan 8.250 nan 0.000 0.483 746 E N 0.504 120.677 120.200 -0.046 0.000 2.279 746 E HA 0.014 4.364 4.350 -0.000 0.000 0.199 746 E C 1.294 177.887 176.600 -0.013 0.000 0.893 746 E CA 0.708 57.092 56.400 -0.027 0.000 0.978 746 E CB 0.298 29.997 29.700 -0.000 0.000 0.964 746 E HN 0.186 nan 8.360 nan 0.000 0.486 747 E N 0.818 121.026 120.200 0.015 0.000 2.465 747 E HA 0.121 4.471 4.350 -0.000 0.000 0.209 747 E C -0.022 176.666 176.600 0.148 0.000 0.951 747 E CA 0.091 56.551 56.400 0.100 0.000 0.997 747 E CB 0.670 30.424 29.700 0.090 0.000 1.025 747 E HN 0.176 nan 8.360 nan 0.000 0.500 748 E N 0.416 120.631 120.200 0.025 0.000 2.354 748 E HA 0.169 4.519 4.350 -0.000 0.000 0.269 748 E C -1.329 175.226 176.600 -0.076 0.000 1.036 748 E CA -0.075 56.357 56.400 0.053 0.000 0.876 748 E CB 0.343 30.054 29.700 0.018 0.000 1.009 748 E HN -0.163 nan 8.360 nan 0.000 0.416 749 Y N 2.236 122.543 120.300 0.012 0.000 2.536 749 Y HA 0.532 5.082 4.550 -0.000 0.000 0.347 749 Y C 0.030 175.933 175.900 0.006 0.000 1.000 749 Y CA -0.808 57.294 58.100 0.004 0.000 1.051 749 Y CB 2.249 40.700 38.460 -0.015 0.000 1.259 749 Y HN 0.558 nan 8.280 nan 0.000 0.468 750 D N -0.973 119.509 120.400 0.136 0.000 2.768 750 D HA 0.258 4.898 4.640 -0.000 0.000 0.327 750 D C -0.929 175.406 176.300 0.057 0.000 1.302 750 D CA -0.306 53.743 54.000 0.082 0.000 0.897 750 D CB 1.905 42.741 40.800 0.060 0.000 1.420 750 D HN 0.507 nan 8.370 nan 0.000 0.494 751 S N -0.192 115.525 115.700 0.029 0.000 2.596 751 S HA 0.121 4.591 4.470 -0.000 0.000 0.260 751 S C 1.674 176.255 174.600 -0.032 0.000 1.336 751 S CA -0.485 57.714 58.200 -0.001 0.000 0.993 751 S CB 0.546 63.730 63.200 -0.027 0.000 0.923 751 S HN 0.539 nan 8.310 nan 0.000 0.567 752 I N 0.207 120.707 120.570 -0.118 0.000 2.614 752 I HA -0.089 4.081 4.170 -0.000 0.000 0.258 752 I C 1.677 177.564 176.117 -0.382 0.000 1.189 752 I CA 1.028 62.204 61.300 -0.207 0.000 1.462 752 I CB -0.182 37.630 38.000 -0.313 0.000 1.092 752 I HN 0.684 nan 8.210 nan 0.000 0.442 753 I N -0.242 120.036 120.570 -0.487 0.000 2.202 753 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 753 I C 2.364 178.428 176.117 -0.087 0.000 1.091 753 I CA 1.016 62.058 61.300 -0.430 0.000 1.368 753 I CB -0.331 37.471 38.000 -0.329 0.000 1.058 753 I HN 0.001 nan 8.210 nan 0.000 0.410 754 V N 0.677 120.567 119.914 -0.039 0.000 2.594 754 V HA -0.285 3.835 4.120 -0.000 0.000 0.253 754 V C 2.211 178.341 176.094 0.061 0.000 1.069 754 V CA 1.708 64.020 62.300 0.020 0.000 1.082 754 V CB -0.765 31.074 31.823 0.027 0.000 0.680 754 V HN 0.376 nan 8.190 nan 0.000 0.469 755 F N 0.177 120.097 119.950 -0.051 0.000 2.128 755 F HA -0.146 4.381 4.527 -0.000 0.000 0.295 755 F C 2.276 178.106 175.800 0.049 0.000 1.100 755 F CA 1.538 59.529 58.000 -0.015 0.000 1.260 755 F CB -0.593 38.388 39.000 -0.032 0.000 1.009 755 F HN 0.227 nan 8.300 nan 0.000 0.476 756 Y N 1.626 121.863 120.300 -0.105 0.000 2.097 756 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 756 Y C 2.188 178.079 175.900 -0.014 0.000 1.152 756 Y CA 2.428 60.504 58.100 -0.041 0.000 1.136 756 Y CB -0.785 37.764 38.460 0.149 0.000 0.975 756 Y HN 0.072 nan 8.280 nan 0.000 0.498 757 N N -0.746 117.955 118.700 0.002 0.000 2.494 757 N HA -0.060 4.680 4.740 -0.000 0.000 0.182 757 N C 1.456 176.896 175.510 -0.116 0.000 1.076 757 N CA 1.176 54.201 53.050 -0.041 0.000 0.908 757 N CB 0.098 38.647 38.487 0.103 0.000 0.967 757 N HN 0.329 nan 8.380 nan 0.000 0.449 758 S N -0.783 114.827 115.700 -0.149 0.000 2.497 758 S HA 0.160 4.630 4.470 -0.000 0.000 0.221 758 S C 1.843 176.328 174.600 -0.191 0.000 1.037 758 S CA -0.053 58.071 58.200 -0.127 0.000 0.920 758 S CB 0.855 64.017 63.200 -0.063 0.000 0.800 758 S HN 0.032 nan 8.310 nan 0.000 0.505 759 V N -0.343 119.361 119.914 -0.350 0.000 3.279 759 V HA 0.242 4.362 4.120 -0.000 0.000 0.213 759 V C 1.390 177.235 176.094 -0.415 0.000 1.335 759 V CA -0.011 62.067 62.300 -0.371 0.000 1.317 759 V CB -0.808 30.792 31.823 -0.372 0.000 1.209 759 V HN 0.354 nan 8.190 nan 0.000 0.525 760 F N 1.348 120.797 119.950 -0.835 0.000 2.015 760 F HA -0.324 4.203 4.527 -0.000 0.000 0.297 760 F C 2.578 178.151 175.800 -0.378 0.000 1.141 760 F CA 2.902 60.588 58.000 -0.524 0.000 1.192 760 F CB -0.342 38.390 39.000 -0.446 0.000 0.957 760 F HN 0.112 nan 8.300 nan 0.000 0.491 761 M N 0.233 119.558 119.600 -0.458 0.000 2.113 761 M HA -0.343 4.137 4.480 -0.000 0.000 0.255 761 M C 2.182 178.311 176.300 -0.285 0.000 1.073 761 M CA 2.304 57.355 55.300 -0.415 0.000 1.091 761 M CB -0.499 31.824 32.600 -0.461 0.000 1.309 761 M HN 0.315 nan 8.290 nan 0.000 0.407 762 Q N -0.042 119.611 119.800 -0.245 0.000 2.112 762 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 762 Q C 2.051 177.949 176.000 -0.169 0.000 0.987 762 Q CA 2.214 57.914 55.803 -0.171 0.000 0.858 762 Q CB -0.923 27.730 28.738 -0.142 0.000 0.905 762 Q HN 0.568 nan 8.270 nan 0.000 0.420 763 R N 0.456 120.828 120.500 -0.214 0.000 2.090 763 R HA 0.059 4.399 4.340 -0.000 0.000 0.228 763 R C 1.717 177.900 176.300 -0.195 0.000 1.110 763 R CA 0.858 56.846 56.100 -0.187 0.000 0.973 763 R CB 0.005 30.193 30.300 -0.186 0.000 0.869 763 R HN 0.270 nan 8.270 nan 0.000 0.440 764 L N -0.183 120.863 121.223 -0.296 0.000 2.766 764 L HA 0.271 4.611 4.340 -0.000 0.000 0.242 764 L C 1.685 178.462 176.870 -0.154 0.000 1.136 764 L CA -0.169 54.526 54.840 -0.241 0.000 0.933 764 L CB 0.145 41.945 42.059 -0.432 0.000 1.241 764 L HN 0.072 nan 8.230 nan 0.000 0.522 765 K N 0.749 121.062 120.400 -0.144 0.000 2.015 765 K HA -0.265 4.055 4.320 -0.000 0.000 0.216 765 K C 2.175 178.747 176.600 -0.047 0.000 1.052 765 K CA 2.503 58.745 56.287 -0.076 0.000 0.937 765 K CB -0.153 32.303 32.500 -0.074 0.000 0.719 765 K HN 0.424 nan 8.250 nan 0.000 0.446 766 T N -0.671 113.847 114.554 -0.060 0.000 2.833 766 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 766 T C 1.740 176.391 174.700 -0.082 0.000 1.054 766 T CA 1.514 63.578 62.100 -0.061 0.000 1.135 766 T CB -0.391 68.441 68.868 -0.060 0.000 0.869 766 T HN 0.255 nan 8.240 nan 0.000 0.466 767 N N 1.370 120.020 118.700 -0.082 0.000 2.142 767 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 767 N C 1.992 177.459 175.510 -0.071 0.000 1.023 767 N CA 1.354 54.325 53.050 -0.131 0.000 0.852 767 N CB -0.252 38.166 38.487 -0.115 0.000 0.998 767 N HN 0.520 nan 8.380 nan 0.000 0.424 768 I N 0.952 121.557 120.570 0.058 0.000 2.315 768 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 768 I C 2.130 178.338 176.117 0.151 0.000 1.117 768 I CA 0.460 61.890 61.300 0.217 0.000 1.404 768 I CB -0.197 37.900 38.000 0.162 0.000 1.071 768 I HN 0.173 nan 8.210 nan 0.000 0.419 769 L N 0.677 121.919 121.223 0.031 0.000 2.127 769 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 769 L C 2.527 179.367 176.870 -0.050 0.000 1.089 769 L CA 1.792 56.633 54.840 0.002 0.000 0.757 769 L CB -1.286 40.760 42.059 -0.022 0.000 0.899 769 L HN 0.446 nan 8.230 nan 0.000 0.434 770 Q N -1.060 118.643 119.800 -0.162 0.000 2.368 770 Q HA -0.228 4.112 4.340 -0.000 0.000 0.210 770 Q C 1.433 177.241 176.000 -0.320 0.000 0.982 770 Q CA 1.413 57.047 55.803 -0.282 0.000 0.884 770 Q CB -0.020 28.466 28.738 -0.420 0.000 0.933 770 Q HN 0.496 nan 8.270 nan 0.000 0.460 771 Y N -0.861 119.420 120.300 -0.032 0.000 2.466 771 Y HA 0.317 4.867 4.550 -0.000 0.000 0.272 771 Y C 0.607 176.496 175.900 -0.018 0.000 1.169 771 Y CA 0.113 58.200 58.100 -0.022 0.000 1.285 771 Y CB 0.334 38.787 38.460 -0.011 0.000 1.078 771 Y HN 0.086 nan 8.280 nan 0.000 0.523 772 A N 0.084 122.952 122.820 0.079 0.000 2.805 772 A HA 0.435 4.755 4.320 -0.000 0.000 0.301 772 A C 1.095 178.692 177.584 0.022 0.000 1.557 772 A CA 0.369 52.434 52.037 0.047 0.000 1.254 772 A CB -0.664 18.351 19.000 0.026 0.000 1.114 772 A HN 0.304 nan 8.150 nan 0.000 0.553 773 S N 1.335 117.054 115.700 0.033 0.000 2.970 773 S HA -0.326 4.144 4.470 -0.000 0.000 0.626 773 S C 1.224 175.823 174.600 -0.001 0.000 3.107 773 S CA 3.192 61.402 58.200 0.018 0.000 3.861 773 S CB -1.301 61.907 63.200 0.012 0.000 0.359 773 S HN 2.668 nan 8.310 nan 0.000 1.476 774 T N -1.360 113.191 114.554 -0.006 0.000 3.996 774 T HA -0.250 4.100 4.350 -0.000 0.000 0.348 774 T C -0.004 174.682 174.700 -0.025 0.000 0.757 774 T CA 2.304 64.394 62.100 -0.017 0.000 1.898 774 T CB -1.941 66.913 68.868 -0.024 0.000 1.861 774 T HN 1.722 nan 8.240 nan 0.000 0.821 775 R N -1.855 118.635 120.500 -0.017 0.000 3.022 775 R HA -0.077 4.263 4.340 -0.000 0.000 0.268 775 R C -1.661 174.617 176.300 -0.037 0.000 0.964 775 R CA 0.876 56.963 56.100 -0.022 0.000 0.653 775 R CB -1.724 28.559 30.300 -0.028 0.000 1.382 775 R HN 0.527 nan 8.270 nan 0.000 0.428 776 P HA 0.130 nan 4.420 nan 0.000 0.211 776 P C -1.833 175.472 177.300 0.007 0.000 1.183 776 P CA 0.250 63.338 63.100 -0.020 0.000 0.901 776 P CB -0.319 31.437 31.700 0.093 0.000 0.762 777 P HA -0.024 nan 4.420 nan 0.000 0.257 777 P C -0.208 177.094 177.300 0.003 0.000 1.153 777 P CA 1.515 64.643 63.100 0.047 0.000 0.762 777 P CB -0.310 31.394 31.700 0.007 0.000 0.743 778 T N 2.239 116.800 114.554 0.013 0.000 3.567 778 T HA 0.146 4.496 4.350 -0.000 0.000 0.314 778 T C 0.451 175.156 174.700 0.009 0.000 0.942 778 T CA -0.486 61.610 62.100 -0.006 0.000 0.997 778 T CB -0.394 68.458 68.868 -0.027 0.000 1.205 778 T HN 0.163 nan 8.240 nan 0.000 0.518 779 L N 2.010 123.221 121.223 -0.020 0.000 2.832 779 L HA -0.058 4.282 4.340 -0.000 0.000 0.334 779 L C 0.509 177.438 176.870 0.098 0.000 1.254 779 L CA 0.435 55.252 54.840 -0.038 0.000 0.844 779 L CB -0.190 41.567 42.059 -0.504 0.000 1.090 779 L HN 0.218 nan 8.230 nan 0.000 0.550 780 S N 2.551 118.378 115.700 0.211 0.000 2.541 780 S HA 0.390 4.860 4.470 -0.000 0.000 0.283 780 S C -2.160 172.640 174.600 0.333 0.000 1.196 780 S CA -1.090 57.216 58.200 0.178 0.000 1.062 780 S CB 1.389 64.586 63.200 -0.005 0.000 1.009 780 S HN 0.488 nan 8.310 nan 0.000 0.502 781 P HA 0.057 nan 4.420 nan 0.000 0.262 781 P C -0.348 177.027 177.300 0.126 0.000 1.199 781 P CA -0.186 63.002 63.100 0.148 0.000 0.763 781 P CB 0.089 31.836 31.700 0.078 0.000 0.790 782 I N 5.623 126.134 120.570 -0.097 0.000 2.813 782 I HA 0.032 4.202 4.170 -0.000 0.000 0.287 782 I C -1.652 174.212 176.117 -0.422 0.000 1.196 782 I CA -2.021 58.985 61.300 -0.491 0.000 1.421 782 I CB -0.981 36.576 38.000 -0.738 0.000 1.365 782 I HN 0.212 nan 8.210 nan 0.000 0.591 783 P HA 0.010 nan 4.420 nan 0.000 0.268 783 P C -0.254 176.930 177.300 -0.194 0.000 1.205 783 P CA -0.049 62.865 63.100 -0.310 0.000 0.771 783 P CB 0.160 31.651 31.700 -0.348 0.000 0.858 784 H N 2.250 121.240 119.070 -0.133 0.000 3.243 784 H HA -0.095 4.461 4.556 0.000 0.000 0.267 784 H C 1.033 176.315 175.328 -0.078 0.000 0.875 784 H CA 0.365 56.361 56.048 -0.086 0.000 1.413 784 H CB -0.216 29.526 29.762 -0.034 0.000 1.459 784 H HN 0.266 nan 8.280 nan 0.000 0.536 785 I N 6.690 127.107 120.570 -0.255 0.000 2.394 785 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 785 I C -1.066 174.923 176.117 -0.214 0.000 1.136 785 I CA 0.122 61.306 61.300 -0.194 0.000 1.425 785 I CB -1.284 36.627 38.000 -0.148 0.000 1.079 785 I HN 0.662 nan 8.210 nan 0.000 0.425 786 P HA -0.131 nan 4.420 nan 0.000 0.247 786 P C -0.146 177.086 177.300 -0.113 0.000 1.103 786 P CA 0.598 63.552 63.100 -0.244 0.000 0.797 786 P CB 0.103 31.622 31.700 -0.301 0.000 0.710 787 R N 0.000 120.454 120.500 -0.077 0.000 2.786 787 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 787 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 787 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 787 R HN 0.000 nan 8.270 nan 0.000 0.535