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 2pit_1_A DATA FIRST_RESID 669 DATA SEQUENCE CQPIFLNVLE AIEPGVVCAG HDNNQPDSFA ALLSSLNELG ERQLVHVVKW DATA SEQUENCE AKALPGFRNL HVDDQMAVIQ YSWMGLMVFA MGWRSFTNVN SRMLYFAPDL DATA SEQUENCE VFNEYRMHKS RMYSQCVRMR HLSQEFGWLQ ITPQEFLCMK ALLLFSIIPV DATA SEQUENCE DGLKNQKFFD ELRMNYIKEL DRIIACKRKN PTSCSRRFYQ LTKLLDSVQP DATA SEQUENCE IARELHQFTF DLLIKSHMVS VDFPEMMAEI ISVQVPKILS GKVKPIYFHT 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 669 C HA 0.000 nan 4.460 nan 0.000 0.325 669 C C 0.000 175.016 174.990 0.043 0.000 1.270 669 C CA 0.000 59.042 59.018 0.039 0.000 1.963 669 C CB 0.000 27.764 27.740 0.040 0.000 2.134 670 Q N 0.501 120.333 119.800 0.053 0.000 2.439 670 Q HA -0.156 3.960 4.340 -0.374 0.000 0.325 670 Q C -1.989 174.044 176.000 0.054 0.000 1.372 670 Q CA 0.817 56.651 55.803 0.053 0.000 0.909 670 Q CB -0.974 27.789 28.738 0.041 0.000 1.167 670 Q HN 0.658 nan 8.270 nan 0.000 0.418 671 P HA 0.031 nan 4.420 nan 0.000 0.274 671 P C 1.001 178.350 177.300 0.082 0.000 1.260 671 P CA -0.548 62.598 63.100 0.075 0.000 0.793 671 P CB 0.519 32.274 31.700 0.092 0.000 1.048 672 I N -0.680 119.935 120.570 0.076 0.000 2.194 672 I HA -0.246 3.699 4.170 -0.374 0.000 0.246 672 I C 2.302 178.465 176.117 0.077 0.000 1.093 672 I CA 1.551 62.889 61.300 0.063 0.000 1.355 672 I CB -1.476 36.558 38.000 0.057 0.000 1.046 672 I HN 0.303 nan 8.210 nan 0.000 0.413 673 F N 1.452 121.384 119.950 -0.029 0.000 2.091 673 F HA -0.284 4.017 4.527 -0.375 0.000 0.299 673 F C 2.362 178.155 175.800 -0.012 0.000 1.103 673 F CA 1.664 59.638 58.000 -0.044 0.000 1.228 673 F CB -0.449 38.499 39.000 -0.088 0.000 0.984 673 F HN 0.011 nan 8.300 nan 0.000 0.477 674 L N 1.002 122.232 121.223 0.012 0.000 2.056 674 L HA -0.203 3.912 4.340 -0.374 0.000 0.207 674 L C 2.060 178.877 176.870 -0.089 0.000 1.078 674 L CA 1.734 56.539 54.840 -0.059 0.000 0.749 674 L CB -1.306 40.794 42.059 0.068 0.000 0.901 674 L HN 0.078 nan 8.230 nan 0.000 0.433 675 N N -0.518 118.157 118.700 -0.041 0.000 2.094 675 N HA -0.179 4.336 4.740 -0.374 0.000 0.191 675 N C 1.880 177.354 175.510 -0.060 0.000 1.023 675 N CA 1.799 54.832 53.050 -0.029 0.000 0.857 675 N CB -0.576 37.907 38.487 -0.007 0.000 1.013 675 N HN 0.274 nan 8.380 nan 0.000 0.426 676 V N 1.608 121.454 119.914 -0.113 0.000 2.261 676 V HA -0.177 3.718 4.120 -0.374 0.000 0.246 676 V C 2.446 178.455 176.094 -0.141 0.000 1.047 676 V CA 1.230 63.453 62.300 -0.128 0.000 1.015 676 V CB -0.636 31.088 31.823 -0.165 0.000 0.642 676 V HN 0.256 nan 8.190 nan 0.000 0.446 677 L N -0.113 120.955 121.223 -0.258 0.000 2.042 677 L HA -0.241 3.875 4.340 -0.374 0.000 0.210 677 L C 2.655 179.517 176.870 -0.013 0.000 1.076 677 L CA 1.987 56.737 54.840 -0.150 0.000 0.749 677 L CB -0.783 41.129 42.059 -0.245 0.000 0.893 677 L HN 0.454 nan 8.230 nan 0.000 0.432 678 E N 0.065 120.248 120.200 -0.030 0.000 2.150 678 E HA -0.175 3.951 4.350 -0.374 0.000 0.193 678 E C 2.242 178.863 176.600 0.035 0.000 0.985 678 E CA 1.062 57.472 56.400 0.017 0.000 0.814 678 E CB -0.127 29.581 29.700 0.014 0.000 0.752 678 E HN 0.511 nan 8.360 nan 0.000 0.466 679 A N 1.738 124.570 122.820 0.020 0.000 1.968 679 A HA -0.077 4.019 4.320 -0.374 0.000 0.217 679 A C 2.222 179.843 177.584 0.062 0.000 1.169 679 A CA 0.839 52.895 52.037 0.032 0.000 0.638 679 A CB -0.569 18.439 19.000 0.014 0.000 0.812 679 A HN 0.372 nan 8.150 nan 0.000 0.446 680 I N -2.764 117.858 120.570 0.087 0.000 3.793 680 I HA 0.217 4.163 4.170 -0.374 0.000 0.315 680 I C 0.503 176.785 176.117 0.275 0.000 1.275 680 I CA -0.128 61.267 61.300 0.158 0.000 1.214 680 I CB -0.207 37.868 38.000 0.125 0.000 1.018 680 I HN 0.063 nan 8.210 nan 0.000 0.439 681 E N 3.920 124.238 120.200 0.197 0.000 2.493 681 E HA 0.156 4.281 4.350 -0.374 0.000 0.255 681 E C -2.070 174.581 176.600 0.085 0.000 0.999 681 E CA -1.459 55.015 56.400 0.123 0.000 0.934 681 E CB 0.139 29.887 29.700 0.079 0.000 0.940 681 E HN 0.252 nan 8.360 nan 0.000 0.473 682 P HA 0.113 nan 4.420 nan 0.000 0.268 682 P C -0.068 177.246 177.300 0.023 0.000 1.208 682 P CA 0.083 63.216 63.100 0.055 0.000 0.777 682 P CB 0.895 32.584 31.700 -0.019 0.000 0.875 683 G N 0.634 109.457 108.800 0.039 0.000 2.509 683 G HA2 0.358 4.094 3.960 -0.374 0.000 0.269 683 G HA3 0.358 4.094 3.960 -0.374 0.000 0.269 683 G C -0.581 174.286 174.900 -0.055 0.000 1.416 683 G CA -0.608 44.499 45.100 0.011 0.000 1.052 683 G HN 0.395 nan 8.290 nan 0.000 0.542 684 V N -0.333 119.562 119.914 -0.030 0.000 2.637 684 V HA 0.295 4.191 4.120 -0.374 0.000 0.296 684 V C 0.057 176.102 176.094 -0.080 0.000 1.046 684 V CA -0.083 62.197 62.300 -0.033 0.000 1.066 684 V CB 1.093 32.922 31.823 0.010 0.000 0.968 684 V HN 0.341 nan 8.190 nan 0.000 0.483 685 V N 4.454 124.309 119.914 -0.098 0.000 2.531 685 V HA 0.346 4.242 4.120 -0.374 0.000 0.301 685 V C -0.051 176.024 176.094 -0.031 0.000 1.034 685 V CA -0.567 61.660 62.300 -0.122 0.000 0.865 685 V CB 1.712 33.383 31.823 -0.254 0.000 0.995 685 V HN 1.007 nan 8.190 nan 0.000 0.424 686 C N 3.014 122.310 119.300 -0.006 0.000 2.398 686 C HA 0.629 4.865 4.460 -0.374 0.000 0.364 686 C C 1.718 176.713 174.990 0.009 0.000 1.219 686 C CA 0.215 59.238 59.018 0.008 0.000 2.312 686 C CB 1.282 29.032 27.740 0.017 0.000 2.428 686 C HN 1.027 nan 8.230 nan 0.000 0.564 687 A N 0.953 123.782 122.820 0.014 0.000 2.081 687 A HA 0.439 4.534 4.320 -0.374 0.000 0.214 687 A C 1.717 179.320 177.584 0.032 0.000 1.158 687 A CA 1.064 53.109 52.037 0.014 0.000 0.724 687 A CB -0.747 18.256 19.000 0.006 0.000 0.826 687 A HN 2.106 nan 8.150 nan 0.000 0.463 688 G N -1.081 107.744 108.800 0.041 0.000 2.136 688 G HA2 -0.291 3.445 3.960 -0.374 0.000 0.242 688 G HA3 -0.291 3.445 3.960 -0.374 0.000 0.242 688 G C 0.082 175.010 174.900 0.046 0.000 0.989 688 G CA 0.517 45.636 45.100 0.032 0.000 0.682 688 G HN 1.003 nan 8.290 nan 0.000 0.522 689 H N 0.866 119.925 119.070 -0.019 0.000 2.732 689 H HA 0.478 4.810 4.556 -0.373 0.000 0.351 689 H C 0.001 175.322 175.328 -0.011 0.000 1.090 689 H CA 0.161 56.199 56.048 -0.016 0.000 1.431 689 H CB 1.040 30.800 29.762 -0.003 0.000 1.447 689 H HN 0.086 nan 8.280 nan 0.000 0.582 690 D N 3.453 123.451 120.400 -0.669 0.000 2.441 690 D HA -0.004 4.412 4.640 -0.374 0.000 0.221 690 D C -0.060 175.971 176.300 -0.449 0.000 1.156 690 D CA -0.120 53.628 54.000 -0.421 0.000 0.896 690 D CB 0.037 40.651 40.800 -0.309 0.000 1.028 690 D HN 0.583 nan 8.370 nan 0.000 0.509 691 N N 3.080 121.689 118.700 -0.150 0.000 2.461 691 N HA -0.025 4.490 4.740 -0.374 0.000 0.188 691 N C 0.761 176.262 175.510 -0.015 0.000 1.134 691 N CA 0.049 53.100 53.050 0.002 0.000 0.878 691 N CB 0.327 38.859 38.487 0.075 0.000 0.972 691 N HN 0.483 nan 8.380 nan 0.000 0.456 692 N N 0.416 119.084 118.700 -0.053 0.000 2.395 692 N HA -0.007 4.508 4.740 -0.374 0.000 0.175 692 N C 0.248 175.740 175.510 -0.030 0.000 1.029 692 N CA 0.423 53.452 53.050 -0.034 0.000 0.897 692 N CB 0.437 38.901 38.487 -0.038 0.000 0.991 692 N HN 0.266 nan 8.380 nan 0.000 0.441 693 Q N 1.448 121.218 119.800 -0.051 0.000 2.259 693 Q HA 0.339 4.454 4.340 -0.374 0.000 0.246 693 Q C -2.219 173.787 176.000 0.010 0.000 0.920 693 Q CA -1.590 54.195 55.803 -0.030 0.000 0.895 693 Q CB 0.531 29.235 28.738 -0.055 0.000 1.220 693 Q HN 0.058 nan 8.270 nan 0.000 0.439 694 P HA -0.025 nan 4.420 nan 0.000 0.266 694 P C -0.753 176.604 177.300 0.096 0.000 1.195 694 P CA 0.042 63.177 63.100 0.059 0.000 0.768 694 P CB 0.482 32.212 31.700 0.050 0.000 0.838 695 D N 0.730 121.216 120.400 0.143 0.000 2.449 695 D HA 0.210 4.626 4.640 -0.374 0.000 0.236 695 D C 0.269 176.645 176.300 0.126 0.000 1.149 695 D CA 0.794 54.884 54.000 0.152 0.000 0.878 695 D CB 0.240 41.143 40.800 0.172 0.000 1.198 695 D HN 0.369 nan 8.370 nan 0.000 0.446 696 S N 0.341 116.100 115.700 0.099 0.000 2.537 696 S HA 0.228 4.474 4.470 -0.374 0.000 0.270 696 S C 0.410 175.074 174.600 0.107 0.000 1.142 696 S CA -0.918 57.345 58.200 0.106 0.000 0.870 696 S CB 0.918 64.174 63.200 0.094 0.000 1.112 696 S HN 0.284 nan 8.310 nan 0.000 0.466 697 F N 2.955 122.905 119.950 0.001 0.000 2.063 697 F HA -0.073 4.229 4.527 -0.375 0.000 0.298 697 F C 2.417 178.230 175.800 0.023 0.000 1.109 697 F CA 2.554 60.557 58.000 0.005 0.000 1.212 697 F CB -0.990 38.017 39.000 0.013 0.000 0.973 697 F HN 0.873 nan 8.300 nan 0.000 0.480 698 A N 0.451 123.194 122.820 -0.129 0.000 1.883 698 A HA -0.103 3.993 4.320 -0.374 0.000 0.217 698 A C 2.461 179.932 177.584 -0.188 0.000 1.186 698 A CA 2.376 54.274 52.037 -0.232 0.000 0.624 698 A CB -1.686 17.296 19.000 -0.030 0.000 0.822 698 A HN 0.601 nan 8.150 nan 0.000 0.444 699 A N -0.528 122.258 122.820 -0.058 0.000 1.898 699 A HA 0.015 4.111 4.320 -0.374 0.000 0.216 699 A C 2.201 179.808 177.584 0.039 0.000 1.181 699 A CA 1.429 53.482 52.037 0.026 0.000 0.620 699 A CB -0.574 18.493 19.000 0.111 0.000 0.819 699 A HN 0.470 nan 8.150 nan 0.000 0.442 700 L N -0.653 120.546 121.223 -0.041 0.000 2.017 700 L HA -0.156 3.960 4.340 -0.374 0.000 0.208 700 L C 2.499 179.277 176.870 -0.154 0.000 1.073 700 L CA 0.776 55.542 54.840 -0.123 0.000 0.745 700 L CB -0.444 41.548 42.059 -0.111 0.000 0.894 700 L HN 0.301 nan 8.230 nan 0.000 0.432 701 L N -0.787 120.271 121.223 -0.275 0.000 2.093 701 L HA -0.138 3.978 4.340 -0.374 0.000 0.208 701 L C 2.689 179.359 176.870 -0.333 0.000 1.085 701 L CA 1.487 56.129 54.840 -0.331 0.000 0.755 701 L CB -1.078 40.659 42.059 -0.537 0.000 0.904 701 L HN 0.234 nan 8.230 nan 0.000 0.435 702 S N -0.379 115.146 115.700 -0.292 0.000 2.368 702 S HA -0.149 4.096 4.470 -0.374 0.000 0.225 702 S C 2.176 176.671 174.600 -0.175 0.000 1.030 702 S CA 1.494 59.547 58.200 -0.246 0.000 0.999 702 S CB -0.021 63.087 63.200 -0.153 0.000 0.844 702 S HN 0.397 nan 8.310 nan 0.000 0.459 703 S N 1.494 117.136 115.700 -0.098 0.000 2.383 703 S HA 0.075 4.320 4.470 -0.374 0.000 0.227 703 S C 1.779 176.295 174.600 -0.140 0.000 1.026 703 S CA 0.757 58.928 58.200 -0.048 0.000 0.981 703 S CB -0.350 62.895 63.200 0.075 0.000 0.818 703 S HN 0.351 nan 8.310 nan 0.000 0.472 704 L N 1.568 122.657 121.223 -0.224 0.000 2.093 704 L HA -0.123 3.992 4.340 -0.374 0.000 0.208 704 L C 2.163 178.898 176.870 -0.224 0.000 1.085 704 L CA 0.867 55.528 54.840 -0.300 0.000 0.755 704 L CB -0.557 41.261 42.059 -0.402 0.000 0.904 704 L HN 0.266 nan 8.230 nan 0.000 0.435 705 N N -0.181 118.364 118.700 -0.259 0.000 2.142 705 N HA -0.209 4.307 4.740 -0.374 0.000 0.186 705 N C 1.797 177.208 175.510 -0.165 0.000 1.023 705 N CA 1.109 53.998 53.050 -0.268 0.000 0.852 705 N CB -0.128 38.043 38.487 -0.526 0.000 0.998 705 N HN 0.265 nan 8.380 nan 0.000 0.424 706 E N 0.998 121.114 120.200 -0.140 0.000 2.106 706 E HA -0.091 4.035 4.350 -0.374 0.000 0.192 706 E C 1.843 178.408 176.600 -0.058 0.000 0.984 706 E CA 0.500 56.851 56.400 -0.081 0.000 0.806 706 E CB -0.436 29.229 29.700 -0.058 0.000 0.750 706 E HN 0.197 nan 8.360 nan 0.000 0.458 707 L N 0.090 121.272 121.223 -0.068 0.000 2.046 707 L HA 0.037 4.153 4.340 -0.374 0.000 0.208 707 L C 2.184 179.039 176.870 -0.026 0.000 1.077 707 L CA 2.449 57.263 54.840 -0.043 0.000 0.747 707 L CB -1.142 40.877 42.059 -0.065 0.000 0.896 707 L HN 0.243 nan 8.230 nan 0.000 0.432 708 G N -1.177 107.599 108.800 -0.040 0.000 2.440 708 G HA2 -0.355 3.381 3.960 -0.374 0.000 0.218 708 G HA3 -0.355 3.381 3.960 -0.374 0.000 0.218 708 G C 1.491 176.348 174.900 -0.072 0.000 1.154 708 G CA 0.922 46.010 45.100 -0.019 0.000 0.767 708 G HN 0.489 nan 8.290 nan 0.000 0.552 709 E N 0.483 120.635 120.200 -0.081 0.000 2.051 709 E HA -0.077 4.049 4.350 -0.374 0.000 0.192 709 E C 2.654 179.239 176.600 -0.025 0.000 0.991 709 E CA 1.036 57.389 56.400 -0.079 0.000 0.799 709 E CB -0.157 29.508 29.700 -0.058 0.000 0.748 709 E HN 0.427 nan 8.360 nan 0.000 0.449 710 R N -0.242 120.264 120.500 0.009 0.000 2.081 710 R HA -0.090 4.025 4.340 -0.374 0.000 0.235 710 R C 2.511 178.904 176.300 0.155 0.000 1.131 710 R CA 1.405 57.550 56.100 0.074 0.000 0.960 710 R CB -0.243 30.095 30.300 0.064 0.000 0.856 710 R HN 0.253 nan 8.270 nan 0.000 0.436 711 Q N 0.582 120.433 119.800 0.084 0.000 2.170 711 Q HA -0.134 3.982 4.340 -0.374 0.000 0.203 711 Q C 2.167 178.239 176.000 0.120 0.000 0.976 711 Q CA 0.952 56.810 55.803 0.092 0.000 0.858 711 Q CB -0.189 28.581 28.738 0.053 0.000 0.907 711 Q HN 0.206 nan 8.270 nan 0.000 0.433 712 L N 0.142 121.393 121.223 0.047 0.000 2.083 712 L HA -0.142 3.973 4.340 -0.374 0.000 0.209 712 L C 2.208 179.101 176.870 0.038 0.000 1.083 712 L CA 1.257 56.099 54.840 0.003 0.000 0.752 712 L CB -0.578 41.399 42.059 -0.137 0.000 0.899 712 L HN -0.063 nan 8.230 nan 0.000 0.433 713 V N -0.683 119.257 119.914 0.043 0.000 2.332 713 V HA -0.346 3.550 4.120 -0.374 0.000 0.248 713 V C 2.407 178.496 176.094 -0.009 0.000 1.055 713 V CA 2.138 64.436 62.300 -0.003 0.000 1.038 713 V CB -0.897 30.899 31.823 -0.044 0.000 0.651 713 V HN 0.560 nan 8.190 nan 0.000 0.450 714 H N -0.886 118.202 119.070 0.030 0.000 2.357 714 H HA -0.079 4.253 4.556 -0.374 0.000 0.301 714 H C 2.191 177.578 175.328 0.097 0.000 1.082 714 H CA 1.673 57.752 56.048 0.052 0.000 1.342 714 H CB -0.378 29.400 29.762 0.028 0.000 1.389 714 H HN 0.208 nan 8.280 nan 0.000 0.511 715 V N -0.038 120.000 119.914 0.207 0.000 2.332 715 V HA -0.238 3.658 4.120 -0.374 0.000 0.248 715 V C 2.332 178.567 176.094 0.236 0.000 1.055 715 V CA 1.513 63.950 62.300 0.229 0.000 1.038 715 V CB -0.526 31.402 31.823 0.175 0.000 0.651 715 V HN 0.265 nan 8.190 nan 0.000 0.450 716 V N -0.231 119.754 119.914 0.118 0.000 2.295 716 V HA -0.282 3.614 4.120 -0.374 0.000 0.246 716 V C 2.421 178.531 176.094 0.026 0.000 1.049 716 V CA 2.138 64.468 62.300 0.050 0.000 1.024 716 V CB -0.683 31.158 31.823 0.030 0.000 0.648 716 V HN 0.552 nan 8.190 nan 0.000 0.447 717 K N -1.210 119.220 120.400 0.050 0.000 2.057 717 K HA -0.245 3.850 4.320 -0.374 0.000 0.207 717 K C 1.950 178.587 176.600 0.063 0.000 1.049 717 K CA 1.962 58.270 56.287 0.035 0.000 0.931 717 K CB -0.347 32.161 32.500 0.014 0.000 0.714 717 K HN 0.631 nan 8.250 nan 0.000 0.440 718 W N 1.784 123.044 121.300 -0.066 0.000 2.354 718 W HA -0.218 4.218 4.660 -0.373 0.000 0.315 718 W C 2.183 178.602 176.519 -0.167 0.000 1.206 718 W CA 2.104 59.402 57.345 -0.078 0.000 1.290 718 W CB -0.472 28.957 29.460 -0.051 0.000 1.152 718 W HN 0.058 nan 8.180 nan 0.000 0.489 719 A N 0.622 123.186 122.820 -0.425 0.000 1.902 719 A HA -0.213 3.882 4.320 -0.374 0.000 0.217 719 A C 1.929 178.938 177.584 -0.957 0.000 1.181 719 A CA 2.040 53.438 52.037 -1.065 0.000 0.623 719 A CB -0.780 17.594 19.000 -1.045 0.000 0.818 719 A HN 0.407 nan 8.150 nan 0.000 0.443 720 K N -0.419 119.726 120.400 -0.425 0.000 2.362 720 K HA 0.067 4.162 4.320 -0.374 0.000 0.200 720 K C 1.627 178.206 176.600 -0.034 0.000 1.046 720 K CA 0.789 57.050 56.287 -0.042 0.000 0.952 720 K CB -0.149 32.380 32.500 0.047 0.000 0.753 720 K HN 0.450 nan 8.250 nan 0.000 0.466 721 A N 0.580 123.305 122.820 -0.158 0.000 2.308 721 A HA 0.167 4.262 4.320 -0.374 0.000 0.217 721 A C 0.527 178.024 177.584 -0.145 0.000 1.216 721 A CA -0.188 51.784 52.037 -0.109 0.000 0.864 721 A CB 0.053 19.001 19.000 -0.087 0.000 0.902 721 A HN 0.086 nan 8.150 nan 0.000 0.499 722 L N 1.052 122.131 121.223 -0.240 0.000 2.426 722 L HA 0.221 4.337 4.340 -0.374 0.000 0.271 722 L C -2.273 174.679 176.870 0.138 0.000 1.169 722 L CA -1.926 52.834 54.840 -0.132 0.000 0.836 722 L CB 0.634 42.539 42.059 -0.258 0.000 1.112 722 L HN 0.029 nan 8.230 nan 0.000 0.465 723 P HA -0.010 nan 4.420 nan 0.000 0.261 723 P C 0.720 178.202 177.300 0.303 0.000 1.183 723 P CA 0.892 64.127 63.100 0.225 0.000 0.761 723 P CB 0.621 32.466 31.700 0.242 0.000 0.785 724 G N 2.929 111.851 108.800 0.203 0.000 2.212 724 G HA2 -0.394 3.341 3.960 -0.374 0.000 0.266 724 G HA3 -0.394 3.341 3.960 -0.374 0.000 0.266 724 G C 0.896 175.918 174.900 0.203 0.000 0.978 724 G CA 0.306 45.513 45.100 0.179 0.000 0.632 724 G HN 0.502 nan 8.290 nan 0.000 0.537 725 F N 1.731 121.759 119.950 0.130 0.000 2.126 725 F HA 0.004 4.307 4.527 -0.374 0.000 0.299 725 F C 2.634 178.471 175.800 0.062 0.000 1.096 725 F CA 2.254 60.329 58.000 0.124 0.000 1.255 725 F CB -0.137 38.902 39.000 0.065 0.000 0.997 725 F HN 0.223 nan 8.300 nan 0.000 0.479 726 R N -0.051 120.508 120.500 0.097 0.000 2.328 726 R HA -0.101 4.015 4.340 -0.374 0.000 0.207 726 R C 1.254 177.477 176.300 -0.128 0.000 1.056 726 R CA 0.946 57.031 56.100 -0.025 0.000 1.016 726 R CB -0.575 29.752 30.300 0.046 0.000 0.872 726 R HN 0.321 nan 8.270 nan 0.000 0.471 727 N N 0.149 118.770 118.700 -0.132 0.000 2.416 727 N HA 0.048 4.563 4.740 -0.374 0.000 0.177 727 N C 0.119 175.422 175.510 -0.346 0.000 1.036 727 N CA 0.335 53.260 53.050 -0.209 0.000 0.901 727 N CB 0.214 38.630 38.487 -0.117 0.000 0.976 727 N HN 0.055 nan 8.380 nan 0.000 0.444 728 L N 0.751 121.804 121.223 -0.284 0.000 2.467 728 L HA 0.038 4.153 4.340 -0.374 0.000 0.270 728 L C 1.043 177.788 176.870 -0.209 0.000 1.205 728 L CA -0.351 54.352 54.840 -0.230 0.000 0.828 728 L CB 0.205 42.127 42.059 -0.227 0.000 1.101 728 L HN 0.349 nan 8.230 nan 0.000 0.479 729 H N 1.252 120.204 119.070 -0.197 0.000 2.972 729 H HA -0.065 4.266 4.556 -0.374 0.000 0.343 729 H C 0.845 176.094 175.328 -0.132 0.000 1.054 729 H CA 0.444 56.403 56.048 -0.148 0.000 1.412 729 H CB 1.416 31.130 29.762 -0.081 0.000 1.385 729 H HN 0.463 nan 8.280 nan 0.000 0.600 730 V N 4.748 124.582 119.914 -0.134 0.000 2.453 730 V HA -0.247 3.648 4.120 -0.374 0.000 0.252 730 V C 1.501 177.695 176.094 0.167 0.000 1.068 730 V CA 2.538 64.836 62.300 -0.003 0.000 1.070 730 V CB -0.190 31.584 31.823 -0.083 0.000 0.664 730 V HN 0.752 nan 8.190 nan 0.000 0.461 731 D N -0.362 120.302 120.400 0.441 0.000 2.224 731 D HA -0.106 4.309 4.640 -0.374 0.000 0.205 731 D C 1.786 178.119 176.300 0.054 0.000 0.965 731 D CA 1.303 55.389 54.000 0.143 0.000 0.852 731 D CB -0.196 40.589 40.800 -0.025 0.000 0.947 731 D HN 0.522 nan 8.370 nan 0.000 0.494 732 D N 0.613 121.057 120.400 0.073 0.000 2.194 732 D HA -0.066 4.349 4.640 -0.374 0.000 0.204 732 D C 2.089 178.416 176.300 0.043 0.000 0.964 732 D CA 0.510 54.535 54.000 0.041 0.000 0.846 732 D CB -0.074 40.761 40.800 0.060 0.000 0.962 732 D HN 0.302 nan 8.370 nan 0.000 0.490 733 Q N 0.018 119.805 119.800 -0.023 0.000 2.020 733 Q HA -0.114 4.002 4.340 -0.374 0.000 0.202 733 Q C 2.221 178.341 176.000 0.199 0.000 0.982 733 Q CA 1.035 56.815 55.803 -0.038 0.000 0.838 733 Q CB -0.122 28.531 28.738 -0.142 0.000 0.899 733 Q HN 0.263 nan 8.270 nan 0.000 0.423 734 M N 0.073 119.737 119.600 0.105 0.000 2.159 734 M HA -0.154 4.101 4.480 -0.374 0.000 0.263 734 M C 2.061 178.353 176.300 -0.013 0.000 1.063 734 M CA 1.554 56.893 55.300 0.066 0.000 1.110 734 M CB -0.068 32.548 32.600 0.027 0.000 1.374 734 M HN 0.242 nan 8.290 nan 0.000 0.411 735 A N -0.074 122.715 122.820 -0.052 0.000 1.858 735 A HA -0.151 3.944 4.320 -0.374 0.000 0.216 735 A C 2.060 179.528 177.584 -0.194 0.000 1.190 735 A CA 2.112 54.014 52.037 -0.225 0.000 0.617 735 A CB -1.488 17.472 19.000 -0.067 0.000 0.827 735 A HN 0.569 nan 8.150 nan 0.000 0.443 736 V N -1.637 118.331 119.914 0.089 0.000 2.490 736 V HA -0.216 3.679 4.120 -0.374 0.000 0.250 736 V C 2.220 178.418 176.094 0.174 0.000 1.061 736 V CA 2.001 64.427 62.300 0.210 0.000 1.064 736 V CB -0.953 31.066 31.823 0.326 0.000 0.670 736 V HN 0.487 nan 8.190 nan 0.000 0.461 737 I N 0.126 120.793 120.570 0.161 0.000 2.252 737 I HA -0.219 3.726 4.170 -0.374 0.000 0.245 737 I C 2.958 179.219 176.117 0.241 0.000 1.102 737 I CA 1.860 63.265 61.300 0.176 0.000 1.385 737 I CB -0.427 37.661 38.000 0.148 0.000 1.064 737 I HN 0.317 nan 8.210 nan 0.000 0.414 738 Q N -0.377 119.474 119.800 0.086 0.000 2.226 738 Q HA -0.194 3.922 4.340 -0.374 0.000 0.204 738 Q C 1.845 178.013 176.000 0.279 0.000 0.975 738 Q CA 1.492 57.370 55.803 0.125 0.000 0.866 738 Q CB 0.023 28.646 28.738 -0.192 0.000 0.915 738 Q HN 0.519 nan 8.270 nan 0.000 0.440 739 Y N -0.997 119.439 120.300 0.228 0.000 2.436 739 Y HA 0.006 4.331 4.550 -0.375 0.000 0.288 739 Y C 2.473 178.380 175.900 0.012 0.000 1.112 739 Y CA 0.837 58.985 58.100 0.079 0.000 1.220 739 Y CB -0.141 38.331 38.460 0.020 0.000 1.073 739 Y HN 0.099 nan 8.280 nan 0.000 0.552 740 S N 0.097 115.926 115.700 0.214 0.000 2.535 740 S HA -0.065 4.180 4.470 -0.374 0.000 0.214 740 S C 1.725 176.362 174.600 0.062 0.000 0.980 740 S CA -0.096 58.161 58.200 0.095 0.000 0.907 740 S CB -1.017 62.239 63.200 0.093 0.000 0.790 740 S HN 0.626 nan 8.310 nan 0.000 0.510 741 W N 1.329 122.704 121.300 0.126 0.000 2.325 741 W HA -0.175 4.262 4.660 -0.372 0.000 0.299 741 W C 1.659 178.238 176.519 0.100 0.000 1.215 741 W CA 1.111 58.517 57.345 0.101 0.000 1.244 741 W CB -1.102 28.417 29.460 0.098 0.000 1.140 741 W HN 0.400 nan 8.180 nan 0.000 0.523 742 M N 2.725 121.890 119.600 -0.725 0.000 2.067 742 M HA 0.060 4.316 4.480 -0.374 0.000 0.260 742 M C 2.459 178.620 176.300 -0.233 0.000 1.069 742 M CA 2.982 57.892 55.300 -0.650 0.000 1.117 742 M CB -1.283 30.677 32.600 -1.067 0.000 1.334 742 M HN 0.006 nan 8.290 nan 0.000 0.407 743 G N -0.079 108.605 108.800 -0.194 0.000 2.418 743 G HA2 -0.163 3.572 3.960 -0.374 0.000 0.217 743 G HA3 -0.163 3.572 3.960 -0.374 0.000 0.217 743 G C 1.535 176.454 174.900 0.032 0.000 1.158 743 G CA 1.109 46.166 45.100 -0.071 0.000 0.771 743 G HN 0.494 nan 8.290 nan 0.000 0.545 744 L N -0.219 121.022 121.223 0.031 0.000 2.012 744 L HA -0.093 4.022 4.340 -0.374 0.000 0.210 744 L C 3.133 180.072 176.870 0.115 0.000 1.073 744 L CA 1.317 56.191 54.840 0.056 0.000 0.748 744 L CB -0.299 41.779 42.059 0.032 0.000 0.891 744 L HN 0.238 nan 8.230 nan 0.000 0.431 745 M N -1.381 118.297 119.600 0.130 0.000 2.175 745 M HA -0.163 4.093 4.480 -0.374 0.000 0.264 745 M C 2.261 178.660 176.300 0.164 0.000 1.063 745 M CA 1.196 56.587 55.300 0.151 0.000 1.119 745 M CB -0.282 32.448 32.600 0.216 0.000 1.377 745 M HN 0.081 nan 8.290 nan 0.000 0.415 746 V N -0.213 119.794 119.914 0.155 0.000 2.358 746 V HA -0.244 3.652 4.120 -0.374 0.000 0.246 746 V C 2.116 178.352 176.094 0.236 0.000 1.047 746 V CA 1.676 64.069 62.300 0.155 0.000 1.035 746 V CB -0.708 31.174 31.823 0.100 0.000 0.658 746 V HN 0.331 nan 8.190 nan 0.000 0.452 747 F N 1.445 121.479 119.950 0.139 0.000 2.102 747 F HA -0.124 4.177 4.527 -0.376 0.000 0.298 747 F C 2.301 178.322 175.800 0.368 0.000 1.105 747 F CA 1.392 59.557 58.000 0.276 0.000 1.239 747 F CB -0.555 38.577 39.000 0.221 0.000 0.991 747 F HN 0.081 nan 8.300 nan 0.000 0.474 748 A N 0.247 123.279 122.820 0.354 0.000 1.930 748 A HA -0.193 3.902 4.320 -0.374 0.000 0.217 748 A C 2.321 179.963 177.584 0.097 0.000 1.175 748 A CA 1.648 53.847 52.037 0.270 0.000 0.627 748 A CB -0.824 18.283 19.000 0.178 0.000 0.815 748 A HN 0.482 nan 8.150 nan 0.000 0.443 749 M N 0.182 119.830 119.600 0.081 0.000 2.132 749 M HA -0.102 4.153 4.480 -0.374 0.000 0.263 749 M C 2.064 178.318 176.300 -0.077 0.000 1.065 749 M CA 1.968 57.260 55.300 -0.013 0.000 1.122 749 M CB -1.325 31.260 32.600 -0.024 0.000 1.365 749 M HN 0.386 nan 8.290 nan 0.000 0.411 750 G N -0.272 108.534 108.800 0.009 0.000 2.422 750 G HA2 -0.288 3.447 3.960 -0.374 0.000 0.218 750 G HA3 -0.288 3.447 3.960 -0.374 0.000 0.218 750 G C 1.463 176.330 174.900 -0.055 0.000 1.146 750 G CA 0.666 45.810 45.100 0.073 0.000 0.769 750 G HN 0.710 nan 8.290 nan 0.000 0.547 751 W N 1.477 122.409 121.300 -0.614 0.000 2.379 751 W HA -0.021 4.412 4.660 -0.378 0.000 0.307 751 W C 2.561 178.687 176.519 -0.654 0.000 1.200 751 W CA 1.007 57.656 57.345 -1.160 0.000 1.297 751 W CB -0.086 28.274 29.460 -1.833 0.000 1.140 751 W HN 0.160 nan 8.180 nan 0.000 0.507 752 R N 0.282 120.527 120.500 -0.425 0.000 2.091 752 R HA -0.142 3.974 4.340 -0.374 0.000 0.238 752 R C 2.422 178.416 176.300 -0.511 0.000 1.136 752 R CA 2.017 57.836 56.100 -0.468 0.000 0.959 752 R CB -0.700 29.457 30.300 -0.239 0.000 0.856 752 R HN 0.072 nan 8.270 nan 0.000 0.437 753 S N 0.723 116.231 115.700 -0.319 0.000 2.368 753 S HA -0.145 4.101 4.470 -0.374 0.000 0.224 753 S C 1.512 175.942 174.600 -0.283 0.000 1.029 753 S CA 1.169 59.229 58.200 -0.233 0.000 0.988 753 S CB -0.323 62.777 63.200 -0.166 0.000 0.838 753 S HN 0.304 nan 8.310 nan 0.000 0.462 754 F N 3.117 122.786 119.950 -0.468 0.000 2.102 754 F HA -0.155 4.149 4.527 -0.372 0.000 0.298 754 F C 2.672 178.122 175.800 -0.584 0.000 1.105 754 F CA 1.923 59.628 58.000 -0.491 0.000 1.239 754 F CB -1.150 37.538 39.000 -0.521 0.000 0.991 754 F HN 0.299 nan 8.300 nan 0.000 0.474 755 T N -1.662 112.268 114.554 -1.040 0.000 2.904 755 T HA -0.086 4.039 4.350 -0.374 0.000 0.267 755 T C 1.681 175.935 174.700 -0.743 0.000 1.059 755 T CA 1.376 62.838 62.100 -1.062 0.000 1.137 755 T CB -0.483 67.755 68.868 -1.050 0.000 0.879 755 T HN 0.243 nan 8.240 nan 0.000 0.467 756 N N 1.526 119.826 118.700 -0.666 0.000 2.278 756 N HA 0.069 4.584 4.740 -0.374 0.000 0.181 756 N C 1.583 176.871 175.510 -0.370 0.000 1.023 756 N CA 1.517 54.233 53.050 -0.557 0.000 0.862 756 N CB 0.120 38.089 38.487 -0.864 0.000 1.003 756 N HN 0.568 nan 8.380 nan 0.000 0.431 757 V N -2.608 117.119 119.914 -0.313 0.000 3.078 757 V HA 0.380 4.275 4.120 -0.374 0.000 0.344 757 V C 0.198 176.170 176.094 -0.204 0.000 1.409 757 V CA -0.459 61.729 62.300 -0.188 0.000 1.146 757 V CB -0.598 31.189 31.823 -0.061 0.000 1.126 757 V HN 0.120 nan 8.190 nan 0.000 0.513 758 N N 1.767 120.274 118.700 -0.323 0.000 2.727 758 N HA -0.275 4.241 4.740 -0.374 0.000 0.249 758 N C 0.606 176.037 175.510 -0.131 0.000 1.048 758 N CA 1.027 53.906 53.050 -0.284 0.000 0.714 758 N CB -1.399 36.956 38.487 -0.220 0.000 0.959 758 N HN 0.928 nan 8.380 nan 0.000 0.544 759 S N -3.065 112.563 115.700 -0.119 0.000 3.270 759 S HA -0.306 3.939 4.470 -0.374 0.000 0.293 759 S C 1.326 175.879 174.600 -0.079 0.000 1.278 759 S CA 1.202 59.346 58.200 -0.094 0.000 1.038 759 S CB -0.928 62.206 63.200 -0.110 0.000 1.218 759 S HN 0.697 nan 8.310 nan 0.000 0.659 760 R N -0.319 120.140 120.500 -0.067 0.000 2.115 760 R HA 0.136 4.252 4.340 -0.374 0.000 0.230 760 R C 0.914 177.203 176.300 -0.017 0.000 1.111 760 R CA 1.156 57.235 56.100 -0.034 0.000 0.976 760 R CB -0.040 30.242 30.300 -0.029 0.000 0.870 760 R HN 0.495 nan 8.270 nan 0.000 0.445 761 M N -0.372 119.214 119.600 -0.024 0.000 2.664 761 M HA 0.331 4.586 4.480 -0.374 0.000 0.279 761 M C -1.203 175.058 176.300 -0.065 0.000 1.275 761 M CA -0.849 54.448 55.300 -0.005 0.000 0.829 761 M CB 2.604 35.225 32.600 0.035 0.000 1.727 761 M HN -0.150 nan 8.290 nan 0.000 0.459 762 L N 1.639 122.795 121.223 -0.112 0.000 2.261 762 L HA 0.265 4.380 4.340 -0.374 0.000 0.289 762 L C -1.072 175.548 176.870 -0.417 0.000 1.059 762 L CA -0.350 54.257 54.840 -0.388 0.000 0.816 762 L CB 0.161 41.814 42.059 -0.676 0.000 1.191 762 L HN 0.565 nan 8.230 nan 0.000 0.431 763 Y N 3.926 123.973 120.300 -0.422 0.000 2.636 763 Y HA 0.125 4.450 4.550 -0.375 0.000 0.334 763 Y C 0.753 176.483 175.900 -0.284 0.000 1.286 763 Y CA -0.189 57.750 58.100 -0.269 0.000 1.688 763 Y CB -0.161 38.173 38.460 -0.211 0.000 1.662 763 Y HN 0.473 nan 8.280 nan 0.000 0.465 764 F N 1.919 121.784 119.950 -0.141 0.000 2.102 764 F HA 0.057 4.361 4.527 -0.371 0.000 0.298 764 F C 1.466 177.209 175.800 -0.096 0.000 1.105 764 F CA 1.177 59.091 58.000 -0.143 0.000 1.239 764 F CB -0.356 38.481 39.000 -0.270 0.000 0.991 764 F HN 0.374 nan 8.300 nan 0.000 0.474 765 A N -1.894 120.907 122.820 -0.032 0.000 2.610 765 A HA 0.527 4.623 4.320 -0.374 0.000 0.291 765 A C -2.126 175.243 177.584 -0.358 0.000 1.086 765 A CA -1.079 50.915 52.037 -0.072 0.000 0.677 765 A CB 0.387 19.381 19.000 -0.009 0.000 1.278 765 A HN -0.139 nan 8.150 nan 0.000 0.414 766 P HA -0.135 nan 4.420 nan 0.000 0.217 766 P C 0.362 177.559 177.300 -0.171 0.000 1.148 766 P CA 1.919 64.907 63.100 -0.188 0.000 0.828 766 P CB 0.118 31.850 31.700 0.053 0.000 0.783 767 D N -1.791 118.558 120.400 -0.085 0.000 2.388 767 D HA 0.114 4.530 4.640 -0.374 0.000 0.221 767 D C 0.028 176.344 176.300 0.026 0.000 1.133 767 D CA -0.157 53.836 54.000 -0.012 0.000 0.831 767 D CB -0.274 40.544 40.800 0.030 0.000 0.962 767 D HN 0.084 nan 8.370 nan 0.000 0.502 768 L N 0.816 122.013 121.223 -0.043 0.000 2.490 768 L HA 0.297 4.413 4.340 -0.374 0.000 0.261 768 L C -1.751 175.166 176.870 0.080 0.000 1.232 768 L CA -0.596 54.265 54.840 0.035 0.000 0.892 768 L CB 1.496 43.565 42.059 0.016 0.000 1.085 768 L HN -0.193 nan 8.230 nan 0.000 0.491 769 V N 3.301 123.260 119.914 0.074 0.000 2.417 769 V HA 0.493 4.389 4.120 -0.374 0.000 0.291 769 V C -0.409 175.896 176.094 0.353 0.000 1.024 769 V CA -0.409 61.933 62.300 0.071 0.000 0.861 769 V CB 1.576 33.336 31.823 -0.104 0.000 0.985 769 V HN 0.308 nan 8.190 nan 0.000 0.436 770 F N 5.012 124.991 119.950 0.047 0.000 2.391 770 F HA 0.470 4.771 4.527 -0.376 0.000 0.359 770 F C 0.612 176.436 175.800 0.040 0.000 1.122 770 F CA -1.318 56.731 58.000 0.083 0.000 1.120 770 F CB 1.094 40.210 39.000 0.193 0.000 1.142 770 F HN 0.681 nan 8.300 nan 0.000 0.483 771 N N 1.635 120.430 118.700 0.158 0.000 2.491 771 N HA 0.184 4.700 4.740 -0.374 0.000 0.279 771 N C 0.740 176.332 175.510 0.137 0.000 1.236 771 N CA -0.572 52.551 53.050 0.123 0.000 0.982 771 N CB 0.426 38.975 38.487 0.102 0.000 1.194 771 N HN 0.391 nan 8.380 nan 0.000 0.582 772 E N -0.817 119.471 120.200 0.146 0.000 2.130 772 E HA -0.246 3.879 4.350 -0.374 0.000 0.196 772 E C 1.305 178.047 176.600 0.236 0.000 0.998 772 E CA 1.290 57.809 56.400 0.199 0.000 0.806 772 E CB -0.448 29.381 29.700 0.215 0.000 0.738 772 E HN 0.656 nan 8.360 nan 0.000 0.459 773 Y N 1.799 122.149 120.300 0.083 0.000 2.128 773 Y HA -0.213 4.112 4.550 -0.375 0.000 0.284 773 Y C 2.334 178.261 175.900 0.044 0.000 1.154 773 Y CA 1.826 59.965 58.100 0.064 0.000 1.149 773 Y CB -0.121 38.346 38.460 0.011 0.000 0.976 773 Y HN -0.110 nan 8.280 nan 0.000 0.505 774 R N -0.646 119.766 120.500 -0.147 0.000 2.115 774 R HA -0.146 3.970 4.340 -0.374 0.000 0.230 774 R C 2.330 178.399 176.300 -0.385 0.000 1.111 774 R CA 1.706 57.500 56.100 -0.510 0.000 0.976 774 R CB -0.336 29.415 30.300 -0.914 0.000 0.870 774 R HN 0.427 nan 8.270 nan 0.000 0.445 775 M N -1.012 118.577 119.600 -0.019 0.000 2.149 775 M HA -0.207 4.048 4.480 -0.374 0.000 0.261 775 M C 2.106 178.545 176.300 0.232 0.000 1.064 775 M CA 1.671 57.091 55.300 0.199 0.000 1.102 775 M CB -0.340 32.319 32.600 0.099 0.000 1.369 775 M HN 0.238 nan 8.290 nan 0.000 0.408 776 H N 0.194 119.339 119.070 0.126 0.000 2.343 776 H HA -0.085 4.246 4.556 -0.375 0.000 0.303 776 H C 1.986 177.267 175.328 -0.079 0.000 1.068 776 H CA 1.685 57.776 56.048 0.072 0.000 1.359 776 H CB 0.175 29.914 29.762 -0.038 0.000 1.402 776 H HN 0.001 nan 8.280 nan 0.000 0.515 777 K N 0.416 120.685 120.400 -0.219 0.000 2.152 777 K HA -0.106 3.989 4.320 -0.374 0.000 0.206 777 K C 2.230 178.816 176.600 -0.023 0.000 1.048 777 K CA 1.345 57.494 56.287 -0.231 0.000 0.933 777 K CB -0.359 31.907 32.500 -0.390 0.000 0.721 777 K HN 0.412 nan 8.250 nan 0.000 0.447 778 S N -0.034 115.677 115.700 0.020 0.000 2.515 778 S HA -0.060 4.186 4.470 -0.374 0.000 0.231 778 S C 0.539 175.347 174.600 0.347 0.000 0.987 778 S CA 0.551 58.901 58.200 0.249 0.000 0.936 778 S CB -0.378 63.002 63.200 0.299 0.000 0.766 778 S HN 0.398 nan 8.310 nan 0.000 0.528 779 R N -0.061 120.499 120.500 0.100 0.000 3.953 779 R HA -0.165 3.950 4.340 -0.374 0.000 0.340 779 R C 0.016 176.386 176.300 0.117 0.000 1.195 779 R CA 1.459 57.583 56.100 0.039 0.000 0.929 779 R CB -2.502 27.752 30.300 -0.078 0.000 1.402 779 R HN 0.819 nan 8.270 nan 0.000 0.540 780 M N -3.680 115.921 119.600 0.003 0.000 3.404 780 M HA 0.233 4.488 4.480 -0.374 0.000 0.398 780 M C 0.468 176.756 176.300 -0.020 0.000 1.599 780 M CA -0.574 54.608 55.300 -0.197 0.000 0.696 780 M CB 0.391 32.533 32.600 -0.763 0.000 1.427 780 M HN 0.026 nan 8.290 nan 0.000 0.502 781 Y N 2.405 122.691 120.300 -0.024 0.000 2.097 781 Y HA -0.253 4.071 4.550 -0.375 0.000 0.282 781 Y C 2.647 178.567 175.900 0.034 0.000 1.152 781 Y CA 2.968 61.088 58.100 0.034 0.000 1.136 781 Y CB -0.011 38.485 38.460 0.060 0.000 0.975 781 Y HN 0.690 nan 8.280 nan 0.000 0.498 782 S N -0.260 115.582 115.700 0.238 0.000 2.370 782 S HA -0.304 3.942 4.470 -0.374 0.000 0.226 782 S C 1.752 176.360 174.600 0.013 0.000 1.033 782 S CA 1.595 59.880 58.200 0.142 0.000 1.011 782 S CB -0.730 62.554 63.200 0.140 0.000 0.852 782 S HN 0.583 nan 8.310 nan 0.000 0.457 783 Q N 0.598 120.386 119.800 -0.021 0.000 2.124 783 Q HA 0.064 4.180 4.340 -0.374 0.000 0.202 783 Q C 2.470 178.434 176.000 -0.060 0.000 0.977 783 Q CA 1.636 57.408 55.803 -0.051 0.000 0.850 783 Q CB -1.040 27.629 28.738 -0.116 0.000 0.901 783 Q HN 0.691 nan 8.270 nan 0.000 0.429 784 C N -0.685 118.563 119.300 -0.088 0.000 2.435 784 C HA -0.048 4.187 4.460 -0.374 0.000 0.279 784 C C 2.552 177.465 174.990 -0.128 0.000 1.321 784 C CA 0.280 59.247 59.018 -0.085 0.000 1.752 784 C CB -0.748 26.952 27.740 -0.067 0.000 1.959 784 C HN 0.338 nan 8.230 nan 0.000 0.500 785 V N 1.043 120.849 119.914 -0.180 0.000 2.295 785 V HA -0.227 3.669 4.120 -0.374 0.000 0.246 785 V C 2.601 178.688 176.094 -0.012 0.000 1.049 785 V CA 1.864 64.091 62.300 -0.121 0.000 1.024 785 V CB -0.624 31.150 31.823 -0.081 0.000 0.648 785 V HN 0.509 nan 8.190 nan 0.000 0.447 786 R N -0.627 119.870 120.500 -0.006 0.000 2.081 786 R HA -0.122 3.993 4.340 -0.374 0.000 0.235 786 R C 2.321 178.654 176.300 0.056 0.000 1.131 786 R CA 1.632 57.750 56.100 0.030 0.000 0.960 786 R CB -0.390 29.916 30.300 0.010 0.000 0.856 786 R HN 0.453 nan 8.270 nan 0.000 0.436 787 M N -0.236 119.369 119.600 0.008 0.000 2.175 787 M HA -0.140 4.115 4.480 -0.374 0.000 0.264 787 M C 2.444 178.722 176.300 -0.036 0.000 1.063 787 M CA 1.450 56.745 55.300 -0.008 0.000 1.119 787 M CB -0.284 32.296 32.600 -0.034 0.000 1.377 787 M HN 0.092 nan 8.290 nan 0.000 0.415 788 R N -0.588 119.883 120.500 -0.047 0.000 2.115 788 R HA -0.167 3.949 4.340 -0.374 0.000 0.230 788 R C 2.349 178.606 176.300 -0.073 0.000 1.111 788 R CA 1.170 57.226 56.100 -0.073 0.000 0.976 788 R CB -0.333 29.927 30.300 -0.066 0.000 0.870 788 R HN 0.464 nan 8.270 nan 0.000 0.445 789 H N 0.484 119.502 119.070 -0.087 0.000 2.353 789 H HA -0.149 4.171 4.556 -0.393 0.000 0.300 789 H C 1.977 177.213 175.328 -0.154 0.000 1.090 789 H CA 1.692 57.695 56.048 -0.075 0.000 1.327 789 H CB 0.103 29.886 29.762 0.035 0.000 1.383 789 H HN 0.229 nan 8.280 nan 0.000 0.508 790 L N 0.590 121.791 121.223 -0.038 0.000 2.046 790 L HA -0.149 3.966 4.340 -0.374 0.000 0.208 790 L C 2.777 179.463 176.870 -0.308 0.000 1.077 790 L CA 2.139 56.892 54.840 -0.144 0.000 0.747 790 L CB -1.177 40.871 42.059 -0.019 0.000 0.896 790 L HN 0.167 nan 8.230 nan 0.000 0.432 791 S N -1.128 114.471 115.700 -0.169 0.000 2.383 791 S HA -0.257 3.989 4.470 -0.374 0.000 0.229 791 S C 1.959 176.395 174.600 -0.273 0.000 1.030 791 S CA 1.641 59.805 58.200 -0.060 0.000 1.002 791 S CB -0.264 62.894 63.200 -0.071 0.000 0.829 791 S HN 0.717 nan 8.310 nan 0.000 0.467 792 Q N 0.067 119.529 119.800 -0.563 0.000 2.167 792 Q HA -0.068 4.047 4.340 -0.374 0.000 0.202 792 Q C 2.141 177.389 176.000 -1.253 0.000 0.970 792 Q CA 1.176 56.349 55.803 -1.050 0.000 0.855 792 Q CB -0.136 27.645 28.738 -1.594 0.000 0.911 792 Q HN 0.530 nan 8.270 nan 0.000 0.438 793 E N 0.263 119.928 120.200 -0.892 0.000 2.160 793 E HA -0.167 3.959 4.350 -0.374 0.000 0.195 793 E C 1.659 177.961 176.600 -0.496 0.000 0.991 793 E CA 0.926 57.026 56.400 -0.500 0.000 0.810 793 E CB -0.160 29.306 29.700 -0.390 0.000 0.742 793 E HN 0.354 nan 8.360 nan 0.000 0.466 794 F N 0.530 120.143 119.950 -0.563 0.000 2.269 794 F HA -0.078 4.228 4.527 -0.369 0.000 0.301 794 F C 2.401 177.559 175.800 -1.070 0.000 1.082 794 F CA 1.277 58.859 58.000 -0.698 0.000 1.360 794 F CB -0.674 37.833 39.000 -0.821 0.000 1.041 794 F HN 0.072 nan 8.300 nan 0.000 0.512 795 G N -1.371 106.813 108.800 -1.027 0.000 2.437 795 G HA2 -0.145 3.590 3.960 -0.374 0.000 0.212 795 G HA3 -0.145 3.590 3.960 -0.374 0.000 0.212 795 G C 1.351 176.173 174.900 -0.130 0.000 1.174 795 G CA 0.153 44.880 45.100 -0.621 0.000 0.811 795 G HN 0.222 nan 8.290 nan 0.000 0.537 796 W N 0.890 122.090 121.300 -0.166 0.000 2.350 796 W HA 0.122 4.794 4.660 0.019 0.000 0.289 796 W C 2.064 178.539 176.519 -0.074 0.000 1.215 796 W CA 0.439 57.725 57.345 -0.099 0.000 1.236 796 W CB -0.741 28.648 29.460 -0.118 0.000 1.130 796 W HN 0.147 nan 8.180 nan 0.000 0.541 797 L N -0.301 120.989 121.223 0.112 0.000 2.607 797 L HA 0.102 4.218 4.340 -0.374 0.000 0.228 797 L C 0.786 177.702 176.870 0.076 0.000 1.123 797 L CA 0.187 55.074 54.840 0.079 0.000 0.890 797 L CB -0.592 41.493 42.059 0.044 0.000 1.103 797 L HN -0.085 nan 8.230 nan 0.000 0.468 798 Q N 1.118 120.952 119.800 0.057 0.000 2.451 798 Q HA -0.200 3.915 4.340 -0.374 0.000 0.305 798 Q C -0.266 175.818 176.000 0.140 0.000 1.345 798 Q CA 0.196 56.056 55.803 0.095 0.000 0.854 798 Q CB -1.041 27.761 28.738 0.107 0.000 1.162 798 Q HN 0.291 nan 8.270 nan 0.000 0.440 799 I N 1.390 122.062 120.570 0.169 0.000 2.618 799 I HA -0.003 3.942 4.170 -0.374 0.000 0.284 799 I C 1.627 177.950 176.117 0.345 0.000 1.146 799 I CA 0.904 62.370 61.300 0.278 0.000 1.425 799 I CB 0.136 38.408 38.000 0.453 0.000 1.383 799 I HN 0.230 nan 8.210 nan 0.000 0.562 800 T N 4.171 118.880 114.554 0.258 0.000 2.899 800 T HA 0.322 4.448 4.350 -0.374 0.000 0.284 800 T C -1.819 172.999 174.700 0.196 0.000 1.004 800 T CA -1.682 60.568 62.100 0.251 0.000 1.043 800 T CB 1.515 70.485 68.868 0.170 0.000 1.013 800 T HN 0.298 nan 8.240 nan 0.000 0.518 801 P HA -0.112 nan 4.420 nan 0.000 0.215 801 P C 1.521 178.840 177.300 0.030 0.000 1.153 801 P CA 1.105 64.257 63.100 0.087 0.000 0.853 801 P CB 0.039 31.868 31.700 0.214 0.000 0.788 802 Q N -0.290 119.556 119.800 0.077 0.000 2.079 802 Q HA -0.155 3.961 4.340 -0.374 0.000 0.200 802 Q C 2.075 178.118 176.000 0.071 0.000 0.974 802 Q CA 1.532 57.377 55.803 0.070 0.000 0.840 802 Q CB -0.930 27.862 28.738 0.089 0.000 0.898 802 Q HN 0.408 nan 8.270 nan 0.000 0.430 803 E N -0.290 119.968 120.200 0.095 0.000 2.051 803 E HA -0.188 3.937 4.350 -0.374 0.000 0.192 803 E C 1.696 178.365 176.600 0.115 0.000 0.991 803 E CA 1.032 57.504 56.400 0.120 0.000 0.799 803 E CB -0.286 29.504 29.700 0.150 0.000 0.748 803 E HN 0.321 nan 8.360 nan 0.000 0.449 804 F N 1.846 121.716 119.950 -0.133 0.000 2.069 804 F HA -0.222 4.080 4.527 -0.375 0.000 0.298 804 F C 1.910 177.652 175.800 -0.097 0.000 1.113 804 F CA 1.431 59.274 58.000 -0.261 0.000 1.214 804 F CB -0.388 37.870 39.000 -1.238 0.000 0.978 804 F HN -0.091 nan 8.300 nan 0.000 0.474 805 L N -0.557 120.400 121.223 -0.443 0.000 2.012 805 L HA -0.299 3.816 4.340 -0.374 0.000 0.210 805 L C 2.873 179.670 176.870 -0.123 0.000 1.073 805 L CA 1.629 56.233 54.840 -0.393 0.000 0.748 805 L CB -1.111 40.872 42.059 -0.127 0.000 0.891 805 L HN 0.448 nan 8.230 nan 0.000 0.431 806 C N -0.100 119.221 119.300 0.036 0.000 2.457 806 C HA -0.118 4.117 4.460 -0.374 0.000 0.278 806 C C 2.897 177.987 174.990 0.167 0.000 1.309 806 C CA 0.505 59.649 59.018 0.210 0.000 1.735 806 C CB -0.461 27.433 27.740 0.257 0.000 1.992 806 C HN 0.435 nan 8.230 nan 0.000 0.493 807 M N 0.192 119.835 119.600 0.071 0.000 2.132 807 M HA -0.144 4.111 4.480 -0.374 0.000 0.263 807 M C 2.317 178.534 176.300 -0.138 0.000 1.065 807 M CA 1.853 57.154 55.300 0.002 0.000 1.122 807 M CB -0.558 32.094 32.600 0.085 0.000 1.365 807 M HN 0.371 nan 8.290 nan 0.000 0.411 808 K N 0.606 120.918 120.400 -0.147 0.000 2.057 808 K HA -0.129 3.967 4.320 -0.374 0.000 0.207 808 K C 1.947 178.582 176.600 0.058 0.000 1.049 808 K CA 1.478 57.664 56.287 -0.168 0.000 0.931 808 K CB -0.098 32.198 32.500 -0.340 0.000 0.714 808 K HN 0.262 nan 8.250 nan 0.000 0.440 809 A N 1.113 124.065 122.820 0.221 0.000 1.883 809 A HA -0.171 3.924 4.320 -0.374 0.000 0.217 809 A C 2.031 179.708 177.584 0.156 0.000 1.186 809 A CA 1.433 53.666 52.037 0.326 0.000 0.624 809 A CB -0.688 18.605 19.000 0.488 0.000 0.822 809 A HN 0.380 nan 8.150 nan 0.000 0.444 810 L N -0.326 121.028 121.223 0.218 0.000 2.191 810 L HA -0.073 4.043 4.340 -0.374 0.000 0.212 810 L C 2.187 179.121 176.870 0.106 0.000 1.103 810 L CA 1.345 56.326 54.840 0.235 0.000 0.769 810 L CB -0.429 41.771 42.059 0.235 0.000 0.908 810 L HN 0.417 nan 8.230 nan 0.000 0.438 811 L N -1.490 119.718 121.223 -0.024 0.000 2.191 811 L HA -0.197 3.918 4.340 -0.374 0.000 0.212 811 L C 2.312 179.141 176.870 -0.069 0.000 1.103 811 L CA 0.638 55.427 54.840 -0.085 0.000 0.769 811 L CB -0.465 41.477 42.059 -0.195 0.000 0.908 811 L HN 0.345 nan 8.230 nan 0.000 0.438 812 L N -0.830 120.296 121.223 -0.161 0.000 2.201 812 L HA -0.121 3.994 4.340 -0.374 0.000 0.212 812 L C 1.117 177.742 176.870 -0.408 0.000 1.105 812 L CA 1.705 56.341 54.840 -0.340 0.000 0.775 812 L CB -0.258 41.407 42.059 -0.656 0.000 0.913 812 L HN 0.043 nan 8.230 nan 0.000 0.440 813 F N -1.373 118.615 119.950 0.063 0.000 2.837 813 F HA 0.325 4.627 4.527 -0.375 0.000 0.298 813 F C 1.484 177.409 175.800 0.208 0.000 1.161 813 F CA -0.175 57.904 58.000 0.132 0.000 1.353 813 F CB -0.405 38.441 39.000 -0.257 0.000 0.951 813 F HN -0.081 nan 8.300 nan 0.000 0.508 814 S N 0.702 116.529 115.700 0.211 0.000 2.602 814 S HA 0.391 4.636 4.470 -0.374 0.000 0.240 814 S C 0.070 174.676 174.600 0.011 0.000 0.992 814 S CA -0.111 58.139 58.200 0.084 0.000 0.971 814 S CB 0.165 63.356 63.200 -0.016 0.000 0.855 814 S HN 0.344 nan 8.310 nan 0.000 0.481 815 I N 1.999 122.613 120.570 0.073 0.000 2.651 815 I HA 0.499 4.445 4.170 -0.374 0.000 0.287 815 I C -1.820 174.274 176.117 -0.038 0.000 1.244 815 I CA -0.955 60.330 61.300 -0.025 0.000 1.061 815 I CB 1.224 39.206 38.000 -0.029 0.000 1.286 815 I HN 0.180 nan 8.210 nan 0.000 0.434 816 I N 5.078 125.551 120.570 -0.163 0.000 3.102 816 I HA 0.716 4.662 4.170 -0.374 0.000 0.310 816 I C -2.831 173.113 176.117 -0.288 0.000 1.246 816 I CA -2.361 58.797 61.300 -0.238 0.000 0.979 816 I CB 2.193 39.961 38.000 -0.386 0.000 1.267 816 I HN 0.212 nan 8.210 nan 0.000 0.451 817 P HA 0.033 nan 4.420 nan 0.000 0.268 817 P C 0.939 178.139 177.300 -0.166 0.000 1.205 817 P CA -0.103 62.857 63.100 -0.233 0.000 0.771 817 P CB 1.505 33.116 31.700 -0.148 0.000 0.858 818 V N 1.999 121.828 119.914 -0.141 0.000 2.469 818 V HA -0.189 3.706 4.120 -0.374 0.000 0.251 818 V C 1.493 177.539 176.094 -0.080 0.000 1.064 818 V CA 2.010 64.251 62.300 -0.099 0.000 1.066 818 V CB -1.002 30.773 31.823 -0.080 0.000 0.667 818 V HN 0.541 nan 8.190 nan 0.000 0.461 819 D N -0.079 120.274 120.400 -0.078 0.000 2.328 819 D HA 0.336 4.752 4.640 -0.374 0.000 0.226 819 D C 1.065 177.326 176.300 -0.064 0.000 1.066 819 D CA 1.090 55.054 54.000 -0.060 0.000 0.861 819 D CB 0.284 41.054 40.800 -0.050 0.000 0.912 819 D HN 0.511 nan 8.370 nan 0.000 0.521 820 G N 0.190 108.937 108.800 -0.088 0.000 2.746 820 G HA2 -0.209 3.526 3.960 -0.374 0.000 0.685 820 G HA3 -0.209 3.526 3.960 -0.374 0.000 0.685 820 G C -0.447 174.392 174.900 -0.101 0.000 1.350 820 G CA -0.796 44.244 45.100 -0.100 0.000 0.837 820 G HN 0.185 nan 8.290 nan 0.000 0.564 821 L N -0.228 120.924 121.223 -0.119 0.000 2.472 821 L HA 0.529 4.645 4.340 -0.374 0.000 0.256 821 L C 2.048 178.882 176.870 -0.060 0.000 1.111 821 L CA -0.470 54.312 54.840 -0.095 0.000 0.800 821 L CB 0.736 42.719 42.059 -0.127 0.000 1.286 821 L HN 0.776 nan 8.230 nan 0.000 0.479 822 K N 0.580 120.933 120.400 -0.078 0.000 2.032 822 K HA -0.150 3.945 4.320 -0.374 0.000 0.209 822 K C 0.555 177.146 176.600 -0.016 0.000 1.048 822 K CA 1.604 57.825 56.287 -0.110 0.000 0.927 822 K CB -0.031 32.285 32.500 -0.307 0.000 0.712 822 K HN 0.539 nan 8.250 nan 0.000 0.441 823 N N -0.063 118.669 118.700 0.053 0.000 2.790 823 N HA 0.042 4.558 4.740 -0.374 0.000 0.256 823 N C 0.071 175.696 175.510 0.190 0.000 1.409 823 N CA -0.278 52.867 53.050 0.158 0.000 0.799 823 N CB 0.380 39.025 38.487 0.263 0.000 1.170 823 N HN 0.034 nan 8.380 nan 0.000 0.507 824 Q N 1.058 120.925 119.800 0.112 0.000 2.135 824 Q HA -0.161 3.954 4.340 -0.374 0.000 0.204 824 Q C 1.416 177.521 176.000 0.175 0.000 0.981 824 Q CA 1.268 57.143 55.803 0.121 0.000 0.856 824 Q CB 0.136 28.899 28.738 0.043 0.000 0.902 824 Q HN 0.542 nan 8.270 nan 0.000 0.425 825 K N 0.040 120.500 120.400 0.101 0.000 2.015 825 K HA -0.160 3.936 4.320 -0.374 0.000 0.216 825 K C 2.116 178.709 176.600 -0.012 0.000 1.052 825 K CA 1.251 57.537 56.287 -0.002 0.000 0.937 825 K CB -0.645 31.790 32.500 -0.108 0.000 0.719 825 K HN 0.193 nan 8.250 nan 0.000 0.446 826 F N 0.102 120.092 119.950 0.066 0.000 2.134 826 F HA -0.186 4.117 4.527 -0.375 0.000 0.299 826 F C 2.354 178.185 175.800 0.052 0.000 1.097 826 F CA 1.191 59.218 58.000 0.044 0.000 1.264 826 F CB -0.621 38.406 39.000 0.045 0.000 1.001 826 F HN 0.023 nan 8.300 nan 0.000 0.479 827 F N 1.214 121.260 119.950 0.159 0.000 2.102 827 F HA -0.207 4.095 4.527 -0.375 0.000 0.298 827 F C 2.185 177.988 175.800 0.005 0.000 1.105 827 F CA 1.738 59.785 58.000 0.078 0.000 1.239 827 F CB -0.614 38.446 39.000 0.100 0.000 0.991 827 F HN -0.147 nan 8.300 nan 0.000 0.474 828 D N 0.415 120.961 120.400 0.243 0.000 2.133 828 D HA -0.244 4.171 4.640 -0.374 0.000 0.195 828 D C 2.165 178.413 176.300 -0.086 0.000 0.997 828 D CA 1.705 55.756 54.000 0.084 0.000 0.840 828 D CB -0.537 40.322 40.800 0.099 0.000 0.947 828 D HN 0.564 nan 8.370 nan 0.000 0.452 829 E N -0.165 119.985 120.200 -0.082 0.000 2.072 829 E HA -0.162 3.963 4.350 -0.374 0.000 0.191 829 E C 2.111 178.621 176.600 -0.150 0.000 0.985 829 E CA 0.401 56.735 56.400 -0.109 0.000 0.801 829 E CB -0.056 29.576 29.700 -0.112 0.000 0.750 829 E HN 0.047 nan 8.360 nan 0.000 0.452 830 L N 1.660 122.762 121.223 -0.201 0.000 2.017 830 L HA -0.159 3.957 4.340 -0.374 0.000 0.208 830 L C 2.554 179.171 176.870 -0.422 0.000 1.073 830 L CA 1.849 56.515 54.840 -0.289 0.000 0.745 830 L CB -0.623 41.198 42.059 -0.396 0.000 0.894 830 L HN 0.060 nan 8.230 nan 0.000 0.432 831 R N -0.837 119.278 120.500 -0.643 0.000 2.081 831 R HA -0.224 3.892 4.340 -0.374 0.000 0.235 831 R C 2.373 178.571 176.300 -0.170 0.000 1.131 831 R CA 2.050 57.839 56.100 -0.519 0.000 0.960 831 R CB -0.396 29.581 30.300 -0.538 0.000 0.856 831 R HN 0.470 nan 8.270 nan 0.000 0.436 832 M N 0.771 120.284 119.600 -0.145 0.000 2.108 832 M HA -0.188 4.068 4.480 -0.374 0.000 0.261 832 M C 1.243 177.497 176.300 -0.078 0.000 1.066 832 M CA 1.823 57.081 55.300 -0.069 0.000 1.107 832 M CB -0.169 32.387 32.600 -0.072 0.000 1.356 832 M HN 0.179 nan 8.290 nan 0.000 0.406 833 N N -0.427 118.196 118.700 -0.127 0.000 2.244 833 N HA -0.159 4.357 4.740 -0.374 0.000 0.183 833 N C 1.467 176.793 175.510 -0.307 0.000 1.016 833 N CA 1.455 54.378 53.050 -0.211 0.000 0.866 833 N CB -0.496 37.847 38.487 -0.239 0.000 0.980 833 N HN 0.502 nan 8.380 nan 0.000 0.430 834 Y N 1.358 121.511 120.300 -0.246 0.000 2.314 834 Y HA 0.069 4.394 4.550 -0.375 0.000 0.293 834 Y C 2.297 178.155 175.900 -0.070 0.000 1.129 834 Y CA 0.551 58.545 58.100 -0.176 0.000 1.201 834 Y CB -0.201 38.228 38.460 -0.051 0.000 0.999 834 Y HN -0.006 nan 8.280 nan 0.000 0.541 835 I N -0.215 120.427 120.570 0.120 0.000 2.252 835 I HA -0.315 3.630 4.170 -0.374 0.000 0.245 835 I C 2.148 178.312 176.117 0.079 0.000 1.102 835 I CA 1.419 62.830 61.300 0.185 0.000 1.385 835 I CB -0.318 37.828 38.000 0.244 0.000 1.064 835 I HN 0.135 nan 8.210 nan 0.000 0.414 836 K N 0.488 120.863 120.400 -0.041 0.000 2.097 836 K HA -0.179 3.916 4.320 -0.374 0.000 0.206 836 K C 2.014 178.529 176.600 -0.141 0.000 1.049 836 K CA 1.161 57.388 56.287 -0.099 0.000 0.933 836 K CB -0.098 32.316 32.500 -0.144 0.000 0.717 836 K HN 0.267 nan 8.250 nan 0.000 0.442 837 E N 0.953 120.989 120.200 -0.273 0.000 2.110 837 E HA -0.193 3.933 4.350 -0.374 0.000 0.193 837 E C 2.045 178.603 176.600 -0.069 0.000 0.988 837 E CA 0.787 56.977 56.400 -0.350 0.000 0.804 837 E CB -0.262 28.855 29.700 -0.972 0.000 0.745 837 E HN 0.163 nan 8.360 nan 0.000 0.458 838 L N 1.915 123.156 121.223 0.029 0.000 2.083 838 L HA -0.154 3.962 4.340 -0.374 0.000 0.209 838 L C 1.596 178.544 176.870 0.130 0.000 1.083 838 L CA 1.786 56.703 54.840 0.128 0.000 0.752 838 L CB -0.415 41.751 42.059 0.179 0.000 0.899 838 L HN -0.085 nan 8.230 nan 0.000 0.433 839 D N -0.327 120.130 120.400 0.096 0.000 2.092 839 D HA -0.205 4.210 4.640 -0.374 0.000 0.193 839 D C 2.253 178.572 176.300 0.033 0.000 0.994 839 D CA 1.492 55.522 54.000 0.051 0.000 0.828 839 D CB -0.113 40.660 40.800 -0.046 0.000 0.963 839 D HN 0.388 nan 8.370 nan 0.000 0.450 840 R N 0.387 120.889 120.500 0.005 0.000 2.096 840 R HA -0.092 4.023 4.340 -0.374 0.000 0.240 840 R C 2.648 178.974 176.300 0.044 0.000 1.139 840 R CA 0.868 56.973 56.100 0.008 0.000 0.952 840 R CB -0.393 29.897 30.300 -0.017 0.000 0.854 840 R HN 0.256 nan 8.270 nan 0.000 0.436 841 I N 0.619 121.231 120.570 0.069 0.000 2.286 841 I HA -0.288 3.658 4.170 -0.374 0.000 0.248 841 I C 2.296 178.466 176.117 0.089 0.000 1.115 841 I CA 1.371 62.725 61.300 0.091 0.000 1.392 841 I CB -0.248 37.824 38.000 0.120 0.000 1.065 841 I HN 0.159 nan 8.210 nan 0.000 0.418 842 I N 0.741 121.369 120.570 0.096 0.000 2.202 842 I HA -0.244 3.702 4.170 -0.374 0.000 0.242 842 I C 2.741 178.903 176.117 0.076 0.000 1.091 842 I CA 1.303 62.663 61.300 0.101 0.000 1.368 842 I CB -0.484 37.598 38.000 0.136 0.000 1.058 842 I HN 0.149 nan 8.210 nan 0.000 0.410 843 A N -0.404 122.450 122.820 0.057 0.000 2.125 843 A HA -0.189 3.906 4.320 -0.374 0.000 0.219 843 A C 1.900 179.508 177.584 0.039 0.000 1.156 843 A CA 0.965 53.025 52.037 0.038 0.000 0.671 843 A CB -1.034 17.978 19.000 0.019 0.000 0.794 843 A HN 0.580 nan 8.150 nan 0.000 0.459 844 C N -0.568 118.759 119.300 0.046 0.000 2.327 844 C HA 0.368 4.604 4.460 -0.374 0.000 0.401 844 C C 1.455 176.474 174.990 0.048 0.000 1.297 844 C CA 0.895 59.940 59.018 0.045 0.000 1.628 844 C CB -1.633 26.137 27.740 0.050 0.000 1.787 844 C HN 0.590 nan 8.230 nan 0.000 0.590 845 K N -0.491 119.938 120.400 0.048 0.000 2.313 845 K HA 0.096 4.192 4.320 -0.374 0.000 0.159 845 K C -0.274 176.354 176.600 0.046 0.000 1.815 845 K CA 0.141 56.457 56.287 0.049 0.000 1.013 845 K CB -0.194 32.341 32.500 0.058 0.000 1.728 845 K HN 0.078 nan 8.250 nan 0.000 0.502 846 R N 0.972 121.498 120.500 0.044 0.000 2.471 846 R HA 0.301 4.417 4.340 -0.374 0.000 0.292 846 R C 0.674 176.993 176.300 0.031 0.000 1.192 846 R CA -0.373 55.752 56.100 0.041 0.000 1.257 846 R CB 1.088 31.417 30.300 0.048 0.000 1.130 846 R HN -0.077 nan 8.270 nan 0.000 0.558 847 K N 1.230 121.647 120.400 0.028 0.000 2.032 847 K HA -0.083 4.012 4.320 -0.374 0.000 0.209 847 K C 0.503 177.114 176.600 0.019 0.000 1.048 847 K CA 1.379 57.679 56.287 0.022 0.000 0.927 847 K CB -0.022 32.490 32.500 0.020 0.000 0.712 847 K HN 0.369 nan 8.250 nan 0.000 0.441 848 N N 0.438 119.150 118.700 0.020 0.000 2.520 848 N HA 0.027 4.543 4.740 -0.374 0.000 0.273 848 N C -1.946 173.575 175.510 0.019 0.000 1.155 848 N CA -1.330 51.730 53.050 0.017 0.000 0.967 848 N CB 1.204 39.702 38.487 0.018 0.000 1.092 848 N HN 0.025 nan 8.380 nan 0.000 0.457 849 P HA -0.035 nan 4.420 nan 0.000 0.230 849 P C 0.770 178.079 177.300 0.016 0.000 1.158 849 P CA 0.943 64.050 63.100 0.012 0.000 0.769 849 P CB 0.386 32.089 31.700 0.005 0.000 0.807 850 T N 0.125 114.689 114.554 0.017 0.000 2.894 850 T HA -0.066 4.060 4.350 -0.374 0.000 0.258 850 T C 2.114 176.832 174.700 0.030 0.000 1.043 850 T CA 1.780 63.890 62.100 0.017 0.000 1.141 850 T CB -0.589 68.285 68.868 0.011 0.000 0.873 850 T HN 0.295 nan 8.240 nan 0.000 0.449 851 S N 0.677 116.398 115.700 0.035 0.000 2.423 851 S HA -0.107 4.138 4.470 -0.374 0.000 0.231 851 S C 2.322 176.962 174.600 0.067 0.000 1.014 851 S CA 0.724 58.953 58.200 0.048 0.000 0.965 851 S CB -1.202 62.026 63.200 0.045 0.000 0.785 851 S HN 0.572 nan 8.310 nan 0.000 0.495 852 C N 1.715 121.051 119.300 0.060 0.000 2.446 852 C HA 0.031 4.267 4.460 -0.374 0.000 0.277 852 C C 3.039 178.091 174.990 0.104 0.000 1.275 852 C CA 1.193 60.255 59.018 0.074 0.000 1.727 852 C CB -1.583 26.184 27.740 0.045 0.000 2.010 852 C HN 0.653 nan 8.230 nan 0.000 0.486 853 S N 0.312 116.063 115.700 0.085 0.000 2.355 853 S HA -0.166 4.079 4.470 -0.374 0.000 0.222 853 S C 2.058 176.765 174.600 0.178 0.000 1.031 853 S CA 1.317 59.585 58.200 0.113 0.000 0.993 853 S CB -0.549 62.689 63.200 0.062 0.000 0.859 853 S HN 0.703 nan 8.310 nan 0.000 0.453 854 R N 1.284 121.858 120.500 0.123 0.000 2.083 854 R HA -0.131 3.984 4.340 -0.374 0.000 0.237 854 R C 2.377 178.798 176.300 0.202 0.000 1.137 854 R CA 1.560 57.741 56.100 0.135 0.000 0.951 854 R CB -0.248 30.097 30.300 0.075 0.000 0.851 854 R HN 0.126 nan 8.270 nan 0.000 0.434 855 R N 0.194 120.794 120.500 0.167 0.000 2.083 855 R HA -0.158 3.957 4.340 -0.374 0.000 0.237 855 R C 2.089 178.489 176.300 0.167 0.000 1.137 855 R CA 1.974 58.166 56.100 0.153 0.000 0.951 855 R CB -1.164 29.216 30.300 0.134 0.000 0.851 855 R HN 0.323 nan 8.270 nan 0.000 0.434 856 F N -0.156 119.836 119.950 0.070 0.000 2.126 856 F HA -0.234 4.070 4.527 -0.372 0.000 0.299 856 F C 1.978 177.805 175.800 0.044 0.000 1.096 856 F CA 1.851 59.867 58.000 0.027 0.000 1.255 856 F CB -0.714 38.299 39.000 0.022 0.000 0.997 856 F HN 0.184 nan 8.300 nan 0.000 0.479 857 Y N 1.262 121.641 120.300 0.132 0.000 2.097 857 Y HA -0.317 4.004 4.550 -0.382 0.000 0.282 857 Y C 2.519 178.395 175.900 -0.039 0.000 1.152 857 Y CA 2.400 60.550 58.100 0.084 0.000 1.136 857 Y CB -0.821 37.706 38.460 0.111 0.000 0.975 857 Y HN 0.214 nan 8.280 nan 0.000 0.498 858 Q N -0.095 119.744 119.800 0.065 0.000 2.030 858 Q HA -0.216 3.900 4.340 -0.374 0.000 0.204 858 Q C 2.343 178.255 176.000 -0.146 0.000 0.986 858 Q CA 2.165 57.946 55.803 -0.037 0.000 0.843 858 Q CB -0.379 28.399 28.738 0.067 0.000 0.904 858 Q HN 0.524 nan 8.270 nan 0.000 0.420 859 L N 0.518 121.646 121.223 -0.158 0.000 2.083 859 L HA -0.153 3.963 4.340 -0.374 0.000 0.209 859 L C 2.731 179.401 176.870 -0.334 0.000 1.083 859 L CA 1.638 56.362 54.840 -0.192 0.000 0.752 859 L CB -1.176 40.782 42.059 -0.170 0.000 0.899 859 L HN 0.442 nan 8.230 nan 0.000 0.433 860 T N -3.455 110.753 114.554 -0.576 0.000 2.867 860 T HA -0.114 4.012 4.350 -0.374 0.000 0.268 860 T C 1.938 176.519 174.700 -0.198 0.000 1.057 860 T CA 0.530 62.219 62.100 -0.685 0.000 1.136 860 T CB -0.076 68.120 68.868 -1.121 0.000 0.874 860 T HN 0.081 nan 8.240 nan 0.000 0.466 861 K N 0.739 120.994 120.400 -0.241 0.000 2.062 861 K HA 0.146 4.242 4.320 -0.374 0.000 0.205 861 K C 2.226 178.778 176.600 -0.081 0.000 1.051 861 K CA 0.703 56.860 56.287 -0.216 0.000 0.941 861 K CB -0.795 31.443 32.500 -0.438 0.000 0.719 861 K HN 0.341 nan 8.250 nan 0.000 0.440 862 L N 1.440 122.608 121.223 -0.091 0.000 2.017 862 L HA -0.111 4.005 4.340 -0.374 0.000 0.208 862 L C 2.119 178.998 176.870 0.015 0.000 1.073 862 L CA 1.418 56.241 54.840 -0.029 0.000 0.745 862 L CB -0.614 41.426 42.059 -0.033 0.000 0.894 862 L HN 0.063 nan 8.230 nan 0.000 0.432 863 L N -0.507 120.699 121.223 -0.028 0.000 2.012 863 L HA -0.258 3.857 4.340 -0.374 0.000 0.210 863 L C 2.283 179.177 176.870 0.039 0.000 1.073 863 L CA 1.569 56.380 54.840 -0.048 0.000 0.748 863 L CB -0.806 41.227 42.059 -0.045 0.000 0.891 863 L HN 0.304 nan 8.230 nan 0.000 0.431 864 D N -0.608 119.877 120.400 0.142 0.000 2.144 864 D HA -0.165 4.250 4.640 -0.374 0.000 0.199 864 D C 2.358 178.794 176.300 0.228 0.000 0.984 864 D CA 1.625 55.782 54.000 0.263 0.000 0.834 864 D CB -0.177 40.867 40.800 0.406 0.000 0.955 864 D HN 0.348 nan 8.370 nan 0.000 0.465 865 S N -0.196 115.588 115.700 0.140 0.000 2.469 865 S HA -0.096 4.149 4.470 -0.374 0.000 0.238 865 S C 2.036 176.703 174.600 0.111 0.000 0.998 865 S CA 0.564 58.837 58.200 0.121 0.000 0.957 865 S CB -0.359 62.896 63.200 0.092 0.000 0.764 865 S HN 0.080 nan 8.310 nan 0.000 0.514 866 V N 1.544 121.513 119.914 0.091 0.000 2.453 866 V HA -0.099 3.797 4.120 -0.374 0.000 0.247 866 V C 2.924 179.039 176.094 0.035 0.000 1.048 866 V CA 1.498 63.842 62.300 0.073 0.000 1.049 866 V CB -0.690 31.153 31.823 0.034 0.000 0.672 866 V HN 0.454 nan 8.190 nan 0.000 0.457 867 Q N -0.210 119.607 119.800 0.028 0.000 2.061 867 Q HA -0.167 3.949 4.340 -0.374 0.000 0.204 867 Q C 0.293 176.340 176.000 0.078 0.000 0.984 867 Q CA 2.032 57.836 55.803 0.002 0.000 0.846 867 Q CB -2.025 26.626 28.738 -0.145 0.000 0.902 867 Q HN 0.511 nan 8.270 nan 0.000 0.421 868 P HA -0.075 nan 4.420 nan 0.000 0.218 868 P C 1.402 178.735 177.300 0.055 0.000 1.149 868 P CA 0.976 64.143 63.100 0.112 0.000 0.817 868 P CB -0.116 31.648 31.700 0.106 0.000 0.785 869 I N -0.680 119.913 120.570 0.038 0.000 2.252 869 I HA -0.212 3.733 4.170 -0.374 0.000 0.245 869 I C 2.309 178.396 176.117 -0.050 0.000 1.102 869 I CA 1.394 62.699 61.300 0.009 0.000 1.385 869 I CB -0.834 37.181 38.000 0.025 0.000 1.064 869 I HN -0.092 nan 8.210 nan 0.000 0.414 870 A N 0.740 123.502 122.820 -0.097 0.000 1.933 870 A HA -0.229 3.866 4.320 -0.374 0.000 0.218 870 A C 2.454 179.832 177.584 -0.343 0.000 1.175 870 A CA 1.576 53.438 52.037 -0.291 0.000 0.628 870 A CB -0.624 18.197 19.000 -0.299 0.000 0.814 870 A HN 0.345 nan 8.150 nan 0.000 0.444 871 R N -0.063 120.399 120.500 -0.063 0.000 2.075 871 R HA -0.142 3.974 4.340 -0.374 0.000 0.232 871 R C 1.955 178.306 176.300 0.085 0.000 1.126 871 R CA 1.686 57.840 56.100 0.091 0.000 0.963 871 R CB -0.265 30.102 30.300 0.111 0.000 0.858 871 R HN 0.681 nan 8.270 nan 0.000 0.435 872 E N 0.399 120.631 120.200 0.053 0.000 2.110 872 E HA -0.191 3.935 4.350 -0.374 0.000 0.193 872 E C 2.088 178.763 176.600 0.124 0.000 0.988 872 E CA 1.158 57.613 56.400 0.092 0.000 0.804 872 E CB -0.050 29.689 29.700 0.065 0.000 0.745 872 E HN 0.387 nan 8.360 nan 0.000 0.458 873 L N -0.044 121.197 121.223 0.030 0.000 2.109 873 L HA -0.154 3.962 4.340 -0.374 0.000 0.207 873 L C 2.259 179.227 176.870 0.165 0.000 1.086 873 L CA 1.154 56.029 54.840 0.059 0.000 0.760 873 L CB -0.469 41.544 42.059 -0.077 0.000 0.910 873 L HN 0.225 nan 8.230 nan 0.000 0.437 874 H N -0.566 118.565 119.070 0.103 0.000 2.321 874 H HA -0.192 4.140 4.556 -0.373 0.000 0.300 874 H C 2.418 177.868 175.328 0.203 0.000 1.087 874 H CA 1.405 57.521 56.048 0.114 0.000 1.319 874 H CB 0.152 29.927 29.762 0.022 0.000 1.379 874 H HN 0.372 nan 8.280 nan 0.000 0.501 875 Q N -0.219 119.770 119.800 0.315 0.000 2.050 875 Q HA -0.179 3.936 4.340 -0.374 0.000 0.202 875 Q C 2.021 178.229 176.000 0.347 0.000 0.980 875 Q CA 1.559 57.533 55.803 0.285 0.000 0.840 875 Q CB -0.182 28.683 28.738 0.212 0.000 0.898 875 Q HN 0.414 nan 8.270 nan 0.000 0.424 876 F N 0.868 120.939 119.950 0.202 0.000 2.102 876 F HA -0.226 4.078 4.527 -0.372 0.000 0.298 876 F C 2.556 178.498 175.800 0.237 0.000 1.105 876 F CA 1.774 59.890 58.000 0.193 0.000 1.239 876 F CB -0.371 38.721 39.000 0.154 0.000 0.991 876 F HN -0.041 nan 8.300 nan 0.000 0.474 877 T N -0.279 114.560 114.554 0.475 0.000 2.821 877 T HA -0.211 3.914 4.350 -0.374 0.000 0.267 877 T C 1.816 176.688 174.700 0.288 0.000 1.046 877 T CA 1.458 63.822 62.100 0.440 0.000 1.139 877 T CB -0.700 68.488 68.868 0.534 0.000 0.871 877 T HN 0.346 nan 8.240 nan 0.000 0.454 878 F N 2.305 122.341 119.950 0.142 0.000 2.075 878 F HA -0.087 4.215 4.527 -0.375 0.000 0.297 878 F C 2.052 177.834 175.800 -0.030 0.000 1.113 878 F CA 1.867 59.895 58.000 0.046 0.000 1.218 878 F CB -0.570 38.467 39.000 0.062 0.000 0.984 878 F HN 0.134 nan 8.300 nan 0.000 0.472 879 D N 0.528 120.859 120.400 -0.116 0.000 2.123 879 D HA -0.186 4.230 4.640 -0.374 0.000 0.196 879 D C 2.291 178.421 176.300 -0.282 0.000 0.992 879 D CA 1.461 55.303 54.000 -0.263 0.000 0.833 879 D CB -0.647 40.078 40.800 -0.124 0.000 0.954 879 D HN 0.334 nan 8.370 nan 0.000 0.455 880 L N 0.834 121.922 121.223 -0.224 0.000 2.046 880 L HA -0.113 4.003 4.340 -0.374 0.000 0.208 880 L C 2.131 178.959 176.870 -0.070 0.000 1.077 880 L CA 1.221 56.013 54.840 -0.080 0.000 0.747 880 L CB -0.746 41.355 42.059 0.070 0.000 0.896 880 L HN -0.006 nan 8.230 nan 0.000 0.432 881 L N -0.742 120.294 121.223 -0.312 0.000 2.046 881 L HA -0.179 3.936 4.340 -0.374 0.000 0.208 881 L C 2.348 178.925 176.870 -0.488 0.000 1.077 881 L CA 1.666 56.052 54.840 -0.757 0.000 0.747 881 L CB -0.647 40.887 42.059 -0.875 0.000 0.896 881 L HN 0.220 nan 8.230 nan 0.000 0.432 882 I N 0.665 120.955 120.570 -0.466 0.000 2.163 882 I HA -0.270 3.675 4.170 -0.374 0.000 0.243 882 I C 2.027 178.023 176.117 -0.201 0.000 1.085 882 I CA 1.821 62.903 61.300 -0.364 0.000 1.347 882 I CB -1.294 36.439 38.000 -0.446 0.000 1.044 882 I HN 0.529 nan 8.210 nan 0.000 0.408 883 K N 0.703 121.006 120.400 -0.162 0.000 2.493 883 K HA 0.179 4.275 4.320 -0.374 0.000 0.207 883 K C 1.531 178.116 176.600 -0.026 0.000 1.033 883 K CA 0.410 56.658 56.287 -0.065 0.000 1.161 883 K CB -0.020 32.452 32.500 -0.047 0.000 0.873 883 K HN 0.174 nan 8.250 nan 0.000 0.491 884 S N 1.064 116.708 115.700 -0.093 0.000 2.374 884 S HA -0.244 4.001 4.470 -0.374 0.000 0.227 884 S C 1.671 176.229 174.600 -0.069 0.000 1.037 884 S CA 1.033 59.203 58.200 -0.050 0.000 1.024 884 S CB -0.763 62.371 63.200 -0.110 0.000 0.861 884 S HN 0.463 nan 8.310 nan 0.000 0.456 885 H N 0.603 119.694 119.070 0.034 0.000 2.389 885 H HA 0.143 4.474 4.556 -0.374 0.000 0.299 885 H C 2.108 177.457 175.328 0.035 0.000 1.081 885 H CA 1.548 57.614 56.048 0.030 0.000 1.345 885 H CB -0.308 29.459 29.762 0.007 0.000 1.393 885 H HN 0.377 nan 8.280 nan 0.000 0.520 886 M N 0.724 120.408 119.600 0.141 0.000 2.319 886 M HA -0.062 4.194 4.480 -0.374 0.000 0.265 886 M C 1.967 178.325 176.300 0.097 0.000 1.068 886 M CA 0.753 56.110 55.300 0.096 0.000 1.118 886 M CB -0.362 32.275 32.600 0.063 0.000 1.395 886 M HN 0.162 nan 8.290 nan 0.000 0.435 887 V N -3.753 116.233 119.914 0.120 0.000 3.542 887 V HA 0.259 4.154 4.120 -0.374 0.000 0.296 887 V C 0.671 176.855 176.094 0.150 0.000 1.364 887 V CA -0.042 62.364 62.300 0.177 0.000 1.118 887 V CB -0.465 31.549 31.823 0.318 0.000 0.972 887 V HN 0.421 nan 8.190 nan 0.000 0.430 888 S N -0.434 115.327 115.700 0.102 0.000 3.682 888 S HA -0.131 4.115 4.470 -0.374 0.000 0.354 888 S C 0.122 174.733 174.600 0.017 0.000 1.034 888 S CA 0.776 59.017 58.200 0.068 0.000 1.084 888 S CB -1.734 61.505 63.200 0.065 0.000 0.903 888 S HN 0.718 nan 8.310 nan 0.000 0.470 889 V N 1.910 121.827 119.914 0.005 0.000 2.435 889 V HA 0.366 4.262 4.120 -0.374 0.000 0.290 889 V C 0.241 176.320 176.094 -0.025 0.000 1.030 889 V CA -0.820 61.431 62.300 -0.082 0.000 0.881 889 V CB 1.782 33.524 31.823 -0.135 0.000 0.983 889 V HN 0.326 nan 8.190 nan 0.000 0.445 890 D N 3.772 124.115 120.400 -0.095 0.000 2.210 890 D HA 0.454 4.870 4.640 -0.374 0.000 0.249 890 D C -0.857 175.370 176.300 -0.122 0.000 1.078 890 D CA 0.095 54.076 54.000 -0.032 0.000 0.875 890 D CB 1.772 42.552 40.800 -0.034 0.000 1.175 890 D HN 0.257 nan 8.370 nan 0.000 0.440 891 F N 1.614 121.521 119.950 -0.072 0.000 2.477 891 F HA 0.311 4.613 4.527 -0.375 0.000 0.335 891 F C -1.815 173.955 175.800 -0.049 0.000 1.130 891 F CA -1.861 56.104 58.000 -0.060 0.000 0.948 891 F CB 1.612 40.575 39.000 -0.062 0.000 1.154 891 F HN -0.002 nan 8.300 nan 0.000 0.439 892 P HA 0.040 nan 4.420 nan 0.000 0.271 892 P C 0.961 178.293 177.300 0.053 0.000 1.233 892 P CA -0.163 62.960 63.100 0.039 0.000 0.789 892 P CB 0.754 32.449 31.700 -0.007 0.000 0.951 893 E N 0.699 120.914 120.200 0.024 0.000 2.035 893 E HA -0.268 3.858 4.350 -0.374 0.000 0.204 893 E C 1.566 178.165 176.600 -0.001 0.000 1.025 893 E CA 1.820 58.228 56.400 0.014 0.000 0.835 893 E CB -0.271 29.431 29.700 0.003 0.000 0.764 893 E HN 0.348 nan 8.360 nan 0.000 0.457 894 M N -0.419 119.166 119.600 -0.026 0.000 2.108 894 M HA -0.202 4.054 4.480 -0.374 0.000 0.261 894 M C 2.510 178.763 176.300 -0.078 0.000 1.066 894 M CA 1.256 56.520 55.300 -0.061 0.000 1.107 894 M CB -0.269 32.275 32.600 -0.094 0.000 1.356 894 M HN 0.283 nan 8.290 nan 0.000 0.406 895 M N 0.108 119.672 119.600 -0.060 0.000 2.080 895 M HA -0.146 4.109 4.480 -0.374 0.000 0.260 895 M C 2.519 178.867 176.300 0.079 0.000 1.068 895 M CA 1.957 57.245 55.300 -0.021 0.000 1.109 895 M CB -1.377 31.271 32.600 0.081 0.000 1.342 895 M HN 0.355 nan 8.290 nan 0.000 0.405 896 A N -0.341 122.530 122.820 0.085 0.000 1.933 896 A HA -0.201 3.895 4.320 -0.374 0.000 0.218 896 A C 2.138 179.712 177.584 -0.017 0.000 1.175 896 A CA 1.940 53.969 52.037 -0.013 0.000 0.628 896 A CB -0.754 18.235 19.000 -0.018 0.000 0.814 896 A HN 0.620 nan 8.150 nan 0.000 0.444 897 E N -0.137 120.061 120.200 -0.002 0.000 2.047 897 E HA -0.147 3.978 4.350 -0.374 0.000 0.191 897 E C 1.897 178.511 176.600 0.023 0.000 0.987 897 E CA 1.242 57.643 56.400 0.003 0.000 0.799 897 E CB -0.204 29.491 29.700 -0.007 0.000 0.752 897 E HN 0.657 nan 8.360 nan 0.000 0.449 898 I N 0.913 121.494 120.570 0.017 0.000 2.315 898 I HA -0.234 3.711 4.170 -0.374 0.000 0.248 898 I C 2.319 178.540 176.117 0.174 0.000 1.117 898 I CA 0.836 62.176 61.300 0.067 0.000 1.404 898 I CB -0.125 37.869 38.000 -0.012 0.000 1.071 898 I HN 0.192 nan 8.210 nan 0.000 0.419 899 I N 0.410 121.090 120.570 0.182 0.000 2.676 899 I HA -0.190 3.756 4.170 -0.374 0.000 0.259 899 I C 2.372 178.613 176.117 0.206 0.000 1.194 899 I CA 1.262 62.713 61.300 0.252 0.000 1.473 899 I CB -0.205 37.937 38.000 0.237 0.000 1.096 899 I HN 0.291 nan 8.210 nan 0.000 0.443 900 S N -1.048 114.724 115.700 0.120 0.000 2.503 900 S HA 0.122 4.367 4.470 -0.374 0.000 0.215 900 S C 1.482 176.149 174.600 0.113 0.000 1.003 900 S CA -0.029 58.245 58.200 0.124 0.000 0.910 900 S CB 0.292 63.516 63.200 0.039 0.000 0.790 900 S HN 0.175 nan 8.310 nan 0.000 0.514 901 V N 0.830 120.801 119.914 0.095 0.000 2.911 901 V HA 0.127 4.023 4.120 -0.374 0.000 0.237 901 V C 2.449 178.601 176.094 0.097 0.000 1.156 901 V CA 0.530 62.877 62.300 0.077 0.000 1.180 901 V CB -0.052 31.803 31.823 0.052 0.000 0.932 901 V HN 0.300 nan 8.190 nan 0.000 0.483 902 Q N 0.058 119.934 119.800 0.127 0.000 2.107 902 Q HA 0.063 4.179 4.340 -0.374 0.000 0.195 902 Q C 2.359 178.473 176.000 0.191 0.000 0.964 902 Q CA 1.170 57.095 55.803 0.203 0.000 0.833 902 Q CB -0.719 28.119 28.738 0.167 0.000 0.910 902 Q HN 0.453 nan 8.270 nan 0.000 0.465 903 V N 2.381 122.381 119.914 0.144 0.000 2.324 903 V HA -0.210 3.685 4.120 -0.374 0.000 0.250 903 V C -0.702 175.322 176.094 -0.117 0.000 1.060 903 V CA 2.136 64.431 62.300 -0.008 0.000 1.042 903 V CB -1.745 30.144 31.823 0.111 0.000 0.650 903 V HN 0.214 nan 8.190 nan 0.000 0.450 904 P HA -0.134 nan 4.420 nan 0.000 0.220 904 P C 1.566 178.769 177.300 -0.162 0.000 1.148 904 P CA 1.269 64.232 63.100 -0.228 0.000 0.803 904 P CB -0.067 31.554 31.700 -0.133 0.000 0.782 905 K N -0.857 119.494 120.400 -0.080 0.000 2.147 905 K HA -0.068 4.027 4.320 -0.374 0.000 0.205 905 K C 1.957 178.456 176.600 -0.169 0.000 1.049 905 K CA 1.063 57.296 56.287 -0.089 0.000 0.936 905 K CB -0.427 32.063 32.500 -0.016 0.000 0.722 905 K HN 0.223 nan 8.250 nan 0.000 0.446 906 I N 0.873 121.323 120.570 -0.201 0.000 2.235 906 I HA -0.237 3.709 4.170 -0.374 0.000 0.241 906 I C 2.072 178.080 176.117 -0.181 0.000 1.085 906 I CA 1.032 62.188 61.300 -0.240 0.000 1.378 906 I CB -0.182 37.618 38.000 -0.333 0.000 1.076 906 I HN 0.080 nan 8.210 nan 0.000 0.415 907 L N 0.518 121.622 121.223 -0.199 0.000 2.191 907 L HA -0.143 3.972 4.340 -0.374 0.000 0.212 907 L C 2.424 179.204 176.870 -0.149 0.000 1.103 907 L CA 1.352 56.086 54.840 -0.176 0.000 0.769 907 L CB -0.612 41.279 42.059 -0.280 0.000 0.908 907 L HN 0.356 nan 8.230 nan 0.000 0.438 908 S N -1.080 114.528 115.700 -0.153 0.000 2.575 908 S HA 0.202 4.448 4.470 -0.374 0.000 0.215 908 S C 1.497 176.044 174.600 -0.088 0.000 0.966 908 S CA 0.310 58.443 58.200 -0.112 0.000 0.911 908 S CB 0.529 63.666 63.200 -0.105 0.000 0.780 908 S HN 0.522 nan 8.310 nan 0.000 0.514 909 G N 1.605 110.346 108.800 -0.098 0.000 2.157 909 G HA2 -0.278 3.458 3.960 -0.374 0.000 0.248 909 G HA3 -0.278 3.458 3.960 -0.374 0.000 0.248 909 G C 0.760 175.601 174.900 -0.099 0.000 0.979 909 G CA 0.449 45.498 45.100 -0.085 0.000 0.650 909 G HN 0.526 nan 8.290 nan 0.000 0.529 910 K N -0.808 119.520 120.400 -0.119 0.000 2.228 910 K HA 0.283 4.378 4.320 -0.374 0.000 0.202 910 K C 0.693 177.181 176.600 -0.187 0.000 1.051 910 K CA 1.120 57.332 56.287 -0.126 0.000 0.960 910 K CB 0.457 32.893 32.500 -0.107 0.000 0.743 910 K HN 0.311 nan 8.250 nan 0.000 0.458 911 V N 2.020 121.781 119.914 -0.255 0.000 2.487 911 V HA 0.258 4.153 4.120 -0.374 0.000 0.298 911 V C -0.670 175.262 176.094 -0.270 0.000 1.028 911 V CA -0.843 61.228 62.300 -0.381 0.000 0.860 911 V CB 1.738 33.114 31.823 -0.745 0.000 0.991 911 V HN 0.061 nan 8.190 nan 0.000 0.427 912 K N 4.838 125.108 120.400 -0.216 0.000 2.435 912 K HA 0.620 4.715 4.320 -0.374 0.000 0.251 912 K C -2.889 173.626 176.600 -0.142 0.000 0.954 912 K CA -1.938 54.269 56.287 -0.133 0.000 0.820 912 K CB 2.726 35.186 32.500 -0.067 0.000 1.292 912 K HN 0.329 nan 8.250 nan 0.000 0.436 913 P HA 0.180 nan 4.420 nan 0.000 0.274 913 P C -0.704 176.432 177.300 -0.274 0.000 1.237 913 P CA -0.214 62.720 63.100 -0.277 0.000 0.793 913 P CB 0.517 31.914 31.700 -0.506 0.000 0.977 914 I N 2.485 122.891 120.570 -0.273 0.000 2.306 914 I HA 0.233 4.179 4.170 -0.374 0.000 0.288 914 I C -0.199 175.737 176.117 -0.301 0.000 1.036 914 I CA -0.470 60.710 61.300 -0.201 0.000 1.221 914 I CB 0.079 37.997 38.000 -0.137 0.000 1.385 914 I HN 0.295 nan 8.210 nan 0.000 0.472 915 Y N 4.889 125.118 120.300 -0.117 0.000 2.320 915 Y HA 0.249 4.574 4.550 -0.376 0.000 0.324 915 Y C 0.704 176.503 175.900 -0.168 0.000 1.190 915 Y CA -0.219 57.834 58.100 -0.077 0.000 1.215 915 Y CB 1.101 39.566 38.460 0.008 0.000 1.221 915 Y HN 0.423 nan 8.280 nan 0.000 0.486 916 F N -0.432 119.573 119.950 0.091 0.000 2.179 916 F HA -0.054 4.250 4.527 -0.373 0.000 0.292 916 F C 1.100 176.747 175.800 -0.256 0.000 1.089 916 F CA 0.967 58.887 58.000 -0.133 0.000 1.295 916 F CB 0.106 38.928 39.000 -0.296 0.000 1.041 916 F HN 0.446 nan 8.300 nan 0.000 0.487 917 H N -0.740 118.494 119.070 0.274 0.000 2.502 917 H HA 0.319 4.654 4.556 -0.369 0.000 0.338 917 H C 0.193 175.558 175.328 0.060 0.000 1.155 917 H CA -0.505 55.629 56.048 0.142 0.000 1.237 917 H CB 1.028 30.835 29.762 0.076 0.000 1.534 917 H HN -0.075 nan 8.280 nan 0.000 0.523 918 T N 0.000 114.638 114.554 0.139 0.000 3.816 918 T HA 0.000 4.125 4.350 -0.374 0.000 0.228 918 T CA 0.000 62.113 62.100 0.021 0.000 1.349 918 T CB 0.000 68.889 68.868 0.035 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658