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 3lj1_1_B DATA FIRST_RESID 665 DATA SEQUENCE NFEQSLKNLV VSEKILGYGS SGTVVFQGSF QGRPVAVKRM LIDFCDIALM DATA SEQUENCE EIKLLTESDD HPNVIRYYCS ETTDRFLYIA LELCNLNLQD LVESXXXXXX DATA SEQUENCE XXXXXXXYNP ISLLRQIASG VAHLHSLKII HRDLKPQNIL VSTSSRFTAD DATA SEQUENCE QQTGAENLRI LISDFGLCKK LDSGQXXFRX XXXXXXXTSG WRAPELLEES DATA SEQUENCE NNLQXXXXXX XXXXXXXXXX XXXXXXXXTK RRLTRSIDIF SMGCVFYYIL DATA SEQUENCE SKGKHPFGDK YSRESNIIRG IFSLDEMKCL HDRSLIAEAT DLISQMIDHD DATA SEQUENCE PLKRPTAMKV LRHPLFWPKS KKLEFLLKVS DRLEIENRDP PSALLMKFDA DATA SEQUENCE GSDFVIPSGD WTVKFDKTFM DNLERYRKYH SSKLMDLLRA LRNKYHHFMD DATA SEQUENCE LPEDIAELMG PVPDGFYDYF TKRFPNLLIG VYMIVKENLS DDQILREFLY DATA SEQUENCE S 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 665 N HA 0.000 nan 4.740 nan 0.000 0.220 665 N C 0.000 175.520 175.510 0.016 0.000 1.280 665 N CA 0.000 53.055 53.050 0.008 0.000 0.885 665 N CB 0.000 38.503 38.487 0.026 0.000 1.341 666 F N 1.243 121.208 119.950 0.026 0.000 2.802 666 F HA 0.505 5.030 4.527 -0.002 0.000 0.300 666 F C 1.404 177.229 175.800 0.041 0.000 1.168 666 F CA 1.893 59.944 58.000 0.085 0.000 1.433 666 F CB -0.360 38.730 39.000 0.150 0.000 1.115 666 F HN 0.563 nan 8.300 nan 0.000 0.582 667 E N -0.564 119.597 120.200 -0.065 0.000 2.869 667 E HA 0.344 4.693 4.350 -0.002 0.000 0.207 667 E C 1.565 178.088 176.600 -0.129 0.000 0.986 667 E CA 0.607 56.912 56.400 -0.157 0.000 1.131 667 E CB 0.359 29.896 29.700 -0.272 0.000 1.098 667 E HN 0.623 nan 8.360 nan 0.000 0.459 668 Q N 0.169 119.930 119.800 -0.066 0.000 2.339 668 Q HA 0.286 4.625 4.340 -0.002 0.000 0.205 668 Q C 1.668 177.642 176.000 -0.043 0.000 0.925 668 Q CA 1.234 57.007 55.803 -0.050 0.000 0.898 668 Q CB -0.105 28.618 28.738 -0.024 0.000 1.013 668 Q HN 0.292 nan 8.270 nan 0.000 0.504 669 S N 0.337 116.018 115.700 -0.032 0.000 2.460 669 S HA 0.641 5.110 4.470 -0.002 0.000 0.211 669 S C -0.087 174.493 174.600 -0.034 0.000 1.312 669 S CA -0.380 57.808 58.200 -0.020 0.000 1.256 669 S CB -0.409 62.794 63.200 0.006 0.000 1.086 669 S HN 0.370 nan 8.310 nan 0.000 0.507 670 L N 1.327 122.506 121.223 -0.074 0.000 2.307 670 L HA 0.537 4.875 4.340 -0.002 0.000 0.284 670 L C 1.430 178.266 176.870 -0.057 0.000 1.023 670 L CA -0.780 54.002 54.840 -0.098 0.000 0.810 670 L CB 1.682 43.615 42.059 -0.210 0.000 1.231 670 L HN 0.452 nan 8.230 nan 0.000 0.423 671 K N 2.152 122.536 120.400 -0.027 0.000 1.974 671 K HA -0.099 4.220 4.320 -0.002 0.000 0.211 671 K C 1.651 178.259 176.600 0.013 0.000 1.039 671 K CA 1.810 58.095 56.287 -0.002 0.000 0.947 671 K CB -1.634 30.875 32.500 0.016 0.000 0.735 671 K HN 0.792 nan 8.250 nan 0.000 0.441 672 N N 0.418 119.148 118.700 0.049 0.000 2.220 672 N HA 0.239 4.978 4.740 -0.002 0.000 0.182 672 N C 1.170 176.780 175.510 0.167 0.000 1.023 672 N CA 0.998 54.135 53.050 0.144 0.000 0.856 672 N CB -0.134 38.495 38.487 0.236 0.000 0.997 672 N HN 0.383 nan 8.380 nan 0.000 0.429 673 L N 0.884 122.146 121.223 0.066 0.000 2.379 673 L HA 0.558 4.897 4.340 -0.002 0.000 0.269 673 L C -0.668 176.166 176.870 -0.060 0.000 1.084 673 L CA -0.746 54.109 54.840 0.026 0.000 0.802 673 L CB 2.141 44.156 42.059 -0.073 0.000 1.175 673 L HN 0.145 nan 8.230 nan 0.000 0.448 674 V N 3.494 123.380 119.914 -0.047 0.000 2.325 674 V HA 0.264 4.383 4.120 -0.002 0.000 0.280 674 V C -0.148 175.891 176.094 -0.091 0.000 1.016 674 V CA -0.567 61.685 62.300 -0.081 0.000 0.818 674 V CB 1.684 33.475 31.823 -0.053 0.000 1.019 674 V HN 0.384 nan 8.190 nan 0.000 0.434 675 V N 4.794 124.612 119.914 -0.160 0.000 2.407 675 V HA 0.468 4.586 4.120 -0.002 0.000 0.278 675 V C 0.752 176.747 176.094 -0.165 0.000 1.037 675 V CA -0.111 62.087 62.300 -0.171 0.000 0.900 675 V CB 1.795 33.432 31.823 -0.309 0.000 0.983 675 V HN 0.970 nan 8.190 nan 0.000 0.459 676 S N 3.620 119.274 115.700 -0.076 0.000 2.686 676 S HA 0.532 5.001 4.470 -0.002 0.000 0.270 676 S C 1.105 175.692 174.600 -0.023 0.000 1.194 676 S CA 0.275 58.454 58.200 -0.035 0.000 0.990 676 S CB 1.490 64.706 63.200 0.026 0.000 1.029 676 S HN 0.872 nan 8.310 nan 0.000 0.560 677 E N -0.359 119.864 120.200 0.040 0.000 2.318 677 E HA 0.144 4.493 4.350 -0.002 0.000 0.193 677 E C 0.793 177.536 176.600 0.238 0.000 0.998 677 E CA 0.530 57.000 56.400 0.116 0.000 0.859 677 E CB -0.361 29.378 29.700 0.066 0.000 0.812 677 E HN 0.706 nan 8.360 nan 0.000 0.492 678 K N 0.687 121.191 120.400 0.172 0.000 2.416 678 K HA 0.251 4.570 4.320 -0.002 0.000 0.283 678 K C -0.630 176.028 176.600 0.097 0.000 1.037 678 K CA -0.166 56.189 56.287 0.113 0.000 0.995 678 K CB 0.156 32.695 32.500 0.065 0.000 0.938 678 K HN 0.255 nan 8.250 nan 0.000 0.475 679 I N 7.271 127.812 120.570 -0.048 0.000 2.312 679 I HA 0.023 4.192 4.170 -0.002 0.000 0.290 679 I C 1.078 177.036 176.117 -0.266 0.000 1.008 679 I CA -0.408 60.708 61.300 -0.306 0.000 1.226 679 I CB 1.200 38.924 38.000 -0.459 0.000 1.371 679 I HN 0.714 nan 8.210 nan 0.000 0.468 680 L N 5.648 126.714 121.223 -0.262 0.000 2.131 680 L HA 0.223 4.562 4.340 -0.002 0.000 0.206 680 L C 1.052 177.790 176.870 -0.219 0.000 1.087 680 L CA 0.422 55.159 54.840 -0.173 0.000 0.767 680 L CB -0.173 41.824 42.059 -0.103 0.000 0.917 680 L HN 0.784 nan 8.230 nan 0.000 0.441 681 G N -2.443 106.134 108.800 -0.371 0.000 2.489 681 G HA2 0.382 4.341 3.960 -0.002 0.000 0.291 681 G HA3 0.382 4.341 3.960 -0.002 0.000 0.291 681 G C -2.044 172.547 174.900 -0.515 0.000 1.487 681 G CA -0.686 44.201 45.100 -0.355 0.000 0.795 681 G HN -0.208 nan 8.290 nan 0.000 0.513 682 Y N -0.412 119.827 120.300 -0.101 0.000 2.419 682 Y HA 0.756 5.305 4.550 -0.002 0.000 0.328 682 Y C 1.032 176.890 175.900 -0.069 0.000 1.162 682 Y CA 0.381 58.424 58.100 -0.095 0.000 1.174 682 Y CB 2.256 40.672 38.460 -0.074 0.000 1.228 682 Y HN 0.844 nan 8.280 nan 0.000 0.473 683 G N -0.755 108.092 108.800 0.079 0.000 3.022 683 G HA2 0.542 4.501 3.960 -0.002 0.000 0.284 683 G HA3 0.542 4.501 3.960 -0.002 0.000 0.284 683 G C -1.065 173.835 174.900 0.000 0.000 1.375 683 G CA -0.670 44.441 45.100 0.019 0.000 0.902 683 G HN 0.814 nan 8.290 nan 0.000 0.538 684 S N -0.906 114.767 115.700 -0.045 0.000 2.549 684 S HA 0.480 4.949 4.470 -0.002 0.000 0.283 684 S C 0.850 175.364 174.600 -0.144 0.000 1.320 684 S CA 0.842 58.994 58.200 -0.081 0.000 1.058 684 S CB -0.261 62.877 63.200 -0.104 0.000 0.882 684 S HN 1.880 nan 8.310 nan 0.000 0.498 685 S N 1.228 116.860 115.700 -0.113 0.000 3.978 685 S HA 0.030 4.499 4.470 -0.002 0.000 0.402 685 S C 1.199 175.788 174.600 -0.018 0.000 0.927 685 S CA 0.956 59.075 58.200 -0.136 0.000 1.197 685 S CB -1.944 60.906 63.200 -0.582 0.000 0.855 685 S HN 2.672 nan 8.310 nan 0.000 0.524 686 G N 0.172 109.005 108.800 0.056 0.000 2.258 686 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.274 686 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.274 686 G C 0.037 175.002 174.900 0.109 0.000 1.021 686 G CA 0.542 45.711 45.100 0.115 0.000 0.798 686 G HN 0.974 nan 8.290 nan 0.000 0.507 687 T N 0.472 115.053 114.554 0.046 0.000 2.729 687 T HA 0.489 4.837 4.350 -0.002 0.000 0.296 687 T C 0.463 175.167 174.700 0.006 0.000 0.928 687 T CA -0.174 61.936 62.100 0.016 0.000 1.045 687 T CB 1.791 70.637 68.868 -0.037 0.000 0.902 687 T HN 0.401 nan 8.240 nan 0.000 0.500 688 V N 4.359 124.241 119.914 -0.054 0.000 2.581 688 V HA 0.503 4.622 4.120 -0.002 0.000 0.303 688 V C -0.015 175.863 176.094 -0.360 0.000 1.041 688 V CA -0.904 61.214 62.300 -0.304 0.000 0.907 688 V CB 1.973 33.531 31.823 -0.441 0.000 0.994 688 V HN 0.601 nan 8.190 nan 0.000 0.442 689 V N 4.637 124.262 119.914 -0.482 0.000 2.370 689 V HA 0.522 4.641 4.120 -0.002 0.000 0.283 689 V C -0.542 175.287 176.094 -0.441 0.000 1.023 689 V CA -0.310 61.819 62.300 -0.285 0.000 0.857 689 V CB 0.998 32.725 31.823 -0.160 0.000 0.985 689 V HN 0.648 nan 8.190 nan 0.000 0.443 690 F N 1.873 121.791 119.950 -0.054 0.000 2.497 690 F HA 0.521 5.047 4.527 -0.002 0.000 0.331 690 F C 0.535 176.324 175.800 -0.018 0.000 1.060 690 F CA -0.635 57.338 58.000 -0.045 0.000 0.989 690 F CB 1.178 40.167 39.000 -0.020 0.000 1.245 690 F HN 0.395 nan 8.300 nan 0.000 0.486 691 Q N 0.421 120.327 119.800 0.178 0.000 2.306 691 Q HA 0.598 4.937 4.340 -0.002 0.000 0.241 691 Q C -0.213 175.851 176.000 0.106 0.000 0.948 691 Q CA -0.040 55.828 55.803 0.108 0.000 0.886 691 Q CB 1.300 30.078 28.738 0.067 0.000 1.227 691 Q HN 0.933 nan 8.270 nan 0.000 0.457 692 G N 0.544 109.385 108.800 0.069 0.000 2.570 692 G HA2 0.473 4.432 3.960 -0.002 0.000 0.310 692 G HA3 0.473 4.432 3.960 -0.002 0.000 0.310 692 G C -1.590 173.324 174.900 0.023 0.000 1.266 692 G CA -0.071 45.051 45.100 0.036 0.000 0.825 692 G HN 0.793 nan 8.290 nan 0.000 0.483 693 S N -1.577 114.132 115.700 0.014 0.000 2.579 693 S HA 0.778 5.247 4.470 -0.002 0.000 0.272 693 S C -1.698 172.945 174.600 0.071 0.000 1.141 693 S CA -0.730 57.476 58.200 0.010 0.000 0.843 693 S CB 2.054 65.239 63.200 -0.024 0.000 1.122 693 S HN 1.588 nan 8.310 nan 0.000 0.468 694 F N 2.080 121.941 119.950 -0.147 0.000 2.577 694 F HA 0.422 4.948 4.527 -0.002 0.000 0.344 694 F C 0.209 175.921 175.800 -0.146 0.000 1.145 694 F CA -0.497 57.413 58.000 -0.151 0.000 0.996 694 F CB 1.014 39.895 39.000 -0.198 0.000 1.248 694 F HN 0.895 nan 8.300 nan 0.000 0.447 695 Q N 4.542 124.064 119.800 -0.464 0.000 2.453 695 Q HA -0.264 4.075 4.340 -0.002 0.000 0.294 695 Q C 1.052 176.865 176.000 -0.312 0.000 1.295 695 Q CA 1.089 56.610 55.803 -0.469 0.000 0.853 695 Q CB -1.579 26.706 28.738 -0.755 0.000 1.193 695 Q HN 1.362 nan 8.270 nan 0.000 0.461 696 G N -0.218 108.462 108.800 -0.200 0.000 2.399 696 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.216 696 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.216 696 G C 0.131 174.955 174.900 -0.126 0.000 1.096 696 G CA -0.039 44.977 45.100 -0.141 0.000 0.650 696 G HN 0.303 nan 8.290 nan 0.000 0.512 697 R N 2.177 122.574 120.500 -0.171 0.000 2.502 697 R HA 0.311 4.650 4.340 -0.002 0.000 0.292 697 R C -2.479 173.754 176.300 -0.113 0.000 0.998 697 R CA -0.691 55.313 56.100 -0.158 0.000 1.056 697 R CB 0.239 30.384 30.300 -0.257 0.000 0.939 697 R HN 0.243 nan 8.270 nan 0.000 0.411 698 P HA 0.037 nan 4.420 nan 0.000 0.276 698 P C -0.768 176.525 177.300 -0.012 0.000 1.243 698 P CA -0.203 62.883 63.100 -0.023 0.000 0.768 698 P CB 1.012 32.715 31.700 0.004 0.000 0.856 699 V N 0.131 120.053 119.914 0.015 0.000 2.925 699 V HA 0.879 4.998 4.120 -0.002 0.000 0.311 699 V C -0.485 175.666 176.094 0.094 0.000 1.104 699 V CA -1.702 60.636 62.300 0.064 0.000 0.954 699 V CB 1.840 33.684 31.823 0.036 0.000 1.022 699 V HN 0.503 nan 8.190 nan 0.000 0.427 700 A N 3.037 125.932 122.820 0.124 0.000 2.302 700 A HA 0.706 5.025 4.320 -0.002 0.000 0.295 700 A C -0.152 177.513 177.584 0.134 0.000 1.235 700 A CA -0.408 51.695 52.037 0.111 0.000 0.876 700 A CB 0.255 19.309 19.000 0.089 0.000 1.133 700 A HN 1.277 nan 8.150 nan 0.000 0.533 701 V N 3.820 123.828 119.914 0.157 0.000 2.432 701 V HA 0.251 4.370 4.120 -0.002 0.000 0.275 701 V C 0.514 176.743 176.094 0.225 0.000 1.043 701 V CA -0.403 62.016 62.300 0.199 0.000 0.925 701 V CB 1.182 33.136 31.823 0.218 0.000 0.985 701 V HN 0.857 nan 8.190 nan 0.000 0.466 702 K N 5.700 126.211 120.400 0.184 0.000 2.292 702 K HA 0.410 4.729 4.320 -0.002 0.000 0.270 702 K C -0.103 176.563 176.600 0.110 0.000 1.062 702 K CA -0.616 55.744 56.287 0.121 0.000 0.916 702 K CB 0.630 33.180 32.500 0.082 0.000 1.166 702 K HN 0.663 nan 8.250 nan 0.000 0.458 703 R N 5.413 125.966 120.500 0.088 0.000 2.221 703 R HA 0.292 4.631 4.340 -0.002 0.000 0.327 703 R C -0.600 175.682 176.300 -0.029 0.000 1.033 703 R CA -0.174 55.870 56.100 -0.094 0.000 0.887 703 R CB 0.675 30.890 30.300 -0.141 0.000 1.057 703 R HN 0.628 nan 8.270 nan 0.000 0.455 704 M N 3.946 123.544 119.600 -0.002 0.000 2.724 704 M HA 0.351 4.830 4.480 -0.002 0.000 0.310 704 M C -0.580 175.875 176.300 0.258 0.000 1.217 704 M CA -1.081 54.290 55.300 0.117 0.000 0.894 704 M CB 2.031 34.683 32.600 0.086 0.000 1.719 704 M HN 0.371 nan 8.290 nan 0.000 0.479 705 L N 1.319 122.732 121.223 0.316 0.000 2.416 705 L HA 0.156 4.495 4.340 -0.002 0.000 0.272 705 L C 1.772 178.709 176.870 0.113 0.000 1.161 705 L CA -0.102 54.859 54.840 0.201 0.000 0.845 705 L CB 0.598 42.790 42.059 0.221 0.000 1.119 705 L HN 0.878 nan 8.230 nan 0.000 0.464 706 I N 1.536 122.079 120.570 -0.045 0.000 2.315 706 I HA -0.264 3.905 4.170 -0.002 0.000 0.251 706 I C 2.250 178.340 176.117 -0.044 0.000 1.125 706 I CA 2.450 63.731 61.300 -0.030 0.000 1.392 706 I CB -1.987 35.967 38.000 -0.078 0.000 1.065 706 I HN 0.928 nan 8.210 nan 0.000 0.424 707 D N -0.450 119.878 120.400 -0.120 0.000 2.182 707 D HA -0.147 4.492 4.640 -0.002 0.000 0.201 707 D C 1.434 177.576 176.300 -0.265 0.000 0.986 707 D CA 1.269 55.130 54.000 -0.231 0.000 0.847 707 D CB -0.787 39.795 40.800 -0.363 0.000 0.942 707 D HN 0.692 nan 8.370 nan 0.000 0.467 708 F N -0.071 119.868 119.950 -0.019 0.000 2.843 708 F HA 0.379 4.905 4.527 -0.002 0.000 0.290 708 F C 2.621 178.415 175.800 -0.009 0.000 1.221 708 F CA -0.388 57.606 58.000 -0.011 0.000 1.413 708 F CB -0.870 38.128 39.000 -0.003 0.000 1.019 708 F HN 0.538 nan 8.300 nan 0.000 0.512 709 C N 0.089 119.447 119.300 0.096 0.000 2.422 709 C HA -0.148 4.311 4.460 -0.002 0.000 0.279 709 C C 2.565 177.590 174.990 0.058 0.000 1.305 709 C CA 2.037 61.095 59.018 0.066 0.000 1.757 709 C CB -1.491 26.266 27.740 0.029 0.000 1.962 709 C HN 0.596 nan 8.230 nan 0.000 0.499 710 D N 0.261 120.696 120.400 0.058 0.000 2.097 710 D HA 0.146 4.784 4.640 -0.002 0.000 0.197 710 D C 2.180 178.507 176.300 0.045 0.000 0.984 710 D CA 2.695 56.719 54.000 0.041 0.000 0.826 710 D CB -0.807 40.013 40.800 0.033 0.000 0.973 710 D HN 1.111 nan 8.370 nan 0.000 0.460 711 I N 0.358 120.978 120.570 0.084 0.000 2.567 711 I HA 0.418 4.587 4.170 -0.002 0.000 0.257 711 I C 2.859 178.984 176.117 0.013 0.000 1.184 711 I CA 2.220 63.549 61.300 0.048 0.000 1.451 711 I CB -1.315 36.723 38.000 0.063 0.000 1.089 711 I HN 0.585 nan 8.210 nan 0.000 0.441 712 A N -0.022 122.814 122.820 0.027 0.000 1.911 712 A HA 0.318 4.637 4.320 -0.002 0.000 0.212 712 A C 2.528 180.093 177.584 -0.032 0.000 1.189 712 A CA 1.810 53.847 52.037 -0.000 0.000 0.639 712 A CB -1.001 18.016 19.000 0.028 0.000 0.839 712 A HN 1.465 nan 8.150 nan 0.000 0.449 713 L N -1.150 120.063 121.223 -0.017 0.000 2.127 713 L HA 0.034 4.373 4.340 -0.002 0.000 0.211 713 L C 3.111 179.950 176.870 -0.052 0.000 1.089 713 L CA 3.449 58.269 54.840 -0.034 0.000 0.757 713 L CB -2.229 39.823 42.059 -0.012 0.000 0.899 713 L HN 0.706 nan 8.230 nan 0.000 0.434 714 M N -1.001 118.575 119.600 -0.039 0.000 2.319 714 M HA -0.046 4.433 4.480 -0.002 0.000 0.265 714 M C 2.102 178.372 176.300 -0.051 0.000 1.068 714 M CA 2.265 57.539 55.300 -0.043 0.000 1.118 714 M CB -1.180 31.398 32.600 -0.038 0.000 1.395 714 M HN 0.785 nan 8.290 nan 0.000 0.435 715 E N 0.169 120.334 120.200 -0.057 0.000 2.072 715 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 715 E C 1.955 178.453 176.600 -0.170 0.000 0.982 715 E CA 1.545 57.910 56.400 -0.057 0.000 0.803 715 E CB -0.185 29.489 29.700 -0.044 0.000 0.755 715 E HN 0.776 nan 8.360 nan 0.000 0.453 716 I N 0.942 121.363 120.570 -0.248 0.000 2.252 716 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 716 I C 2.946 178.862 176.117 -0.334 0.000 1.102 716 I CA 1.491 62.508 61.300 -0.473 0.000 1.385 716 I CB -0.488 37.238 38.000 -0.457 0.000 1.064 716 I HN 0.140 nan 8.210 nan 0.000 0.414 717 K N 1.196 121.491 120.400 -0.174 0.000 2.063 717 K HA -0.109 4.210 4.320 -0.002 0.000 0.208 717 K C 1.850 178.400 176.600 -0.084 0.000 1.048 717 K CA 1.513 57.740 56.287 -0.100 0.000 0.928 717 K CB -1.233 31.232 32.500 -0.057 0.000 0.713 717 K HN 0.347 nan 8.250 nan 0.000 0.442 718 L N -0.249 120.930 121.223 -0.073 0.000 2.179 718 L HA 0.041 4.380 4.340 -0.002 0.000 0.208 718 L C 2.737 179.555 176.870 -0.087 0.000 1.096 718 L CA 0.541 55.374 54.840 -0.012 0.000 0.779 718 L CB -0.226 41.886 42.059 0.089 0.000 0.922 718 L HN 0.281 nan 8.230 nan 0.000 0.443 719 L N -0.583 120.480 121.223 -0.267 0.000 2.017 719 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 719 L C 2.641 179.377 176.870 -0.223 0.000 1.073 719 L CA 1.565 56.133 54.840 -0.454 0.000 0.745 719 L CB -0.602 41.125 42.059 -0.552 0.000 0.894 719 L HN 0.245 nan 8.230 nan 0.000 0.432 720 T N -0.900 113.560 114.554 -0.158 0.000 2.685 720 T HA -0.323 4.026 4.350 -0.002 0.000 0.268 720 T C 1.735 176.432 174.700 -0.004 0.000 1.034 720 T CA 1.931 64.015 62.100 -0.027 0.000 1.149 720 T CB -0.195 68.668 68.868 -0.009 0.000 0.860 720 T HN 0.362 nan 8.240 nan 0.000 0.449 721 E N -0.100 120.094 120.200 -0.009 0.000 2.106 721 E HA -0.070 4.279 4.350 -0.002 0.000 0.192 721 E C 2.052 178.705 176.600 0.088 0.000 0.984 721 E CA 1.074 57.493 56.400 0.032 0.000 0.806 721 E CB 0.123 29.838 29.700 0.026 0.000 0.750 721 E HN 0.355 nan 8.360 nan 0.000 0.458 722 S N 0.442 116.193 115.700 0.084 0.000 2.514 722 S HA -0.069 4.400 4.470 -0.002 0.000 0.223 722 S C 1.113 175.796 174.600 0.139 0.000 1.046 722 S CA 0.417 58.747 58.200 0.216 0.000 0.914 722 S CB 0.170 63.519 63.200 0.247 0.000 0.807 722 S HN 0.418 nan 8.310 nan 0.000 0.497 723 D N 2.180 122.578 120.400 -0.004 0.000 2.311 723 D HA -0.180 4.459 4.640 -0.002 0.000 0.212 723 D C 1.016 177.305 176.300 -0.017 0.000 0.972 723 D CA 0.902 54.875 54.000 -0.046 0.000 0.887 723 D CB -0.548 40.196 40.800 -0.092 0.000 0.915 723 D HN 0.294 nan 8.370 nan 0.000 0.497 724 D N -0.684 119.725 120.400 0.015 0.000 2.221 724 D HA -0.183 4.456 4.640 -0.002 0.000 0.204 724 D C 0.495 176.766 176.300 -0.049 0.000 0.982 724 D CA 0.824 54.825 54.000 0.001 0.000 0.857 724 D CB -0.176 40.657 40.800 0.054 0.000 0.934 724 D HN 0.366 nan 8.370 nan 0.000 0.475 725 H N -0.805 118.116 119.070 -0.249 0.000 2.707 725 H HA 0.100 4.655 4.556 -0.002 0.000 0.359 725 H C -1.543 173.700 175.328 -0.141 0.000 1.113 725 H CA -1.322 54.519 56.048 -0.344 0.000 1.422 725 H CB 1.313 30.618 29.762 -0.761 0.000 1.443 725 H HN -0.080 nan 8.280 nan 0.000 0.591 726 P HA -0.074 nan 4.420 nan 0.000 0.229 726 P C 0.019 177.272 177.300 -0.079 0.000 1.160 726 P CA 0.894 63.850 63.100 -0.240 0.000 0.777 726 P CB 0.554 32.098 31.700 -0.261 0.000 0.814 727 N N -0.329 118.347 118.700 -0.040 0.000 2.235 727 N HA 0.096 4.835 4.740 -0.002 0.000 0.209 727 N C -0.136 175.497 175.510 0.205 0.000 1.122 727 N CA 0.117 53.254 53.050 0.145 0.000 0.845 727 N CB 1.067 39.675 38.487 0.202 0.000 1.004 727 N HN 0.056 nan 8.380 nan 0.000 0.499 728 V N 1.694 121.730 119.914 0.203 0.000 2.435 728 V HA 0.273 4.392 4.120 -0.002 0.000 0.290 728 V C 0.539 176.694 176.094 0.100 0.000 1.030 728 V CA -1.092 61.320 62.300 0.187 0.000 0.881 728 V CB 2.116 34.054 31.823 0.192 0.000 0.983 728 V HN 0.008 nan 8.190 nan 0.000 0.445 729 I N 4.280 124.912 120.570 0.104 0.000 2.932 729 I HA 0.045 4.214 4.170 -0.002 0.000 0.295 729 I C 0.660 176.750 176.117 -0.045 0.000 1.227 729 I CA 0.726 62.055 61.300 0.048 0.000 1.429 729 I CB 0.267 38.314 38.000 0.079 0.000 1.339 729 I HN 0.706 nan 8.210 nan 0.000 0.589 730 R N 6.321 126.780 120.500 -0.067 0.000 2.346 730 R HA 0.255 4.594 4.340 -0.002 0.000 0.311 730 R C -1.512 174.604 176.300 -0.307 0.000 0.983 730 R CA -0.609 55.366 56.100 -0.208 0.000 0.880 730 R CB 0.694 30.823 30.300 -0.285 0.000 1.100 730 R HN 0.697 nan 8.270 nan 0.000 0.453 731 Y N 4.162 124.226 120.300 -0.394 0.000 2.308 731 Y HA 0.151 4.700 4.550 -0.002 0.000 0.329 731 Y C -0.544 175.113 175.900 -0.405 0.000 1.111 731 Y CA -0.120 57.789 58.100 -0.319 0.000 1.179 731 Y CB 0.845 39.176 38.460 -0.214 0.000 1.201 731 Y HN 0.720 nan 8.280 nan 0.000 0.483 732 Y N 3.732 123.625 120.300 -0.679 0.000 2.439 732 Y HA 0.201 4.750 4.550 -0.002 0.000 0.281 732 Y C 0.881 176.158 175.900 -1.038 0.000 1.145 732 Y CA 0.655 58.364 58.100 -0.653 0.000 1.252 732 Y CB 0.461 38.687 38.460 -0.389 0.000 1.271 732 Y HN 0.732 nan 8.280 nan 0.000 0.516 733 C N -2.489 116.256 119.300 -0.925 0.000 3.295 733 C HA 0.797 5.256 4.460 -0.002 0.000 0.341 733 C C -0.785 174.056 174.990 -0.249 0.000 1.418 733 C CA -1.165 57.434 59.018 -0.698 0.000 1.240 733 C CB 1.220 28.534 27.740 -0.711 0.000 1.562 733 C HN 0.131 nan 8.230 nan 0.000 0.457 734 S N 0.064 115.756 115.700 -0.013 0.000 2.600 734 S HA 0.848 5.316 4.470 -0.002 0.000 0.300 734 S C -1.260 173.381 174.600 0.068 0.000 1.087 734 S CA -0.296 57.972 58.200 0.115 0.000 0.965 734 S CB 1.643 64.963 63.200 0.200 0.000 1.089 734 S HN 0.908 nan 8.310 nan 0.000 0.496 735 E N 0.411 120.689 120.200 0.130 0.000 2.343 735 E HA 0.483 4.832 4.350 -0.002 0.000 0.278 735 E C -1.734 175.003 176.600 0.228 0.000 0.910 735 E CA -0.466 56.011 56.400 0.129 0.000 0.757 735 E CB 1.738 31.476 29.700 0.062 0.000 1.218 735 E HN 0.483 nan 8.360 nan 0.000 0.435 736 T N 2.541 117.204 114.554 0.180 0.000 2.792 736 T HA 0.399 4.748 4.350 -0.002 0.000 0.280 736 T C -0.265 174.548 174.700 0.189 0.000 0.990 736 T CA -0.586 61.631 62.100 0.196 0.000 0.960 736 T CB 1.294 70.236 68.868 0.123 0.000 0.939 736 T HN 0.573 nan 8.240 nan 0.000 0.439 737 T N -0.784 113.923 114.554 0.256 0.000 2.923 737 T HA 0.345 4.694 4.350 -0.002 0.000 0.281 737 T C 1.121 175.897 174.700 0.128 0.000 0.995 737 T CA -0.741 61.481 62.100 0.203 0.000 0.985 737 T CB 1.020 70.069 68.868 0.302 0.000 1.114 737 T HN 0.481 nan 8.240 nan 0.000 0.548 738 D N -0.149 120.300 120.400 0.082 0.000 2.263 738 D HA -0.076 4.563 4.640 -0.002 0.000 0.208 738 D C 2.056 178.335 176.300 -0.035 0.000 0.971 738 D CA 1.576 55.590 54.000 0.024 0.000 0.867 738 D CB -0.527 40.283 40.800 0.016 0.000 0.929 738 D HN 0.689 nan 8.370 nan 0.000 0.492 739 R N -0.263 120.209 120.500 -0.046 0.000 2.123 739 R HA 0.327 4.666 4.340 -0.002 0.000 0.209 739 R C 0.837 176.807 176.300 -0.549 0.000 1.078 739 R CA 0.638 56.548 56.100 -0.318 0.000 1.028 739 R CB -0.515 29.580 30.300 -0.341 0.000 0.939 739 R HN 0.213 nan 8.270 nan 0.000 0.463 740 F N -2.000 117.962 119.950 0.020 0.000 2.654 740 F HA 0.701 5.227 4.527 -0.002 0.000 0.334 740 F C -0.598 175.157 175.800 -0.075 0.000 1.078 740 F CA -1.664 56.277 58.000 -0.098 0.000 0.986 740 F CB 2.104 40.901 39.000 -0.339 0.000 1.362 740 F HN 0.026 nan 8.300 nan 0.000 0.498 741 L N 1.911 123.174 121.223 0.067 0.000 2.427 741 L HA 0.509 4.848 4.340 -0.002 0.000 0.264 741 L C -1.889 174.979 176.870 -0.002 0.000 0.989 741 L CA -0.583 54.304 54.840 0.079 0.000 0.865 741 L CB 0.217 42.331 42.059 0.092 0.000 1.209 741 L HN 0.396 nan 8.230 nan 0.000 0.430 742 Y N 5.137 125.515 120.300 0.131 0.000 2.310 742 Y HA 0.580 5.129 4.550 -0.002 0.000 0.326 742 Y C 0.237 176.195 175.900 0.097 0.000 1.151 742 Y CA -0.345 57.814 58.100 0.099 0.000 1.195 742 Y CB 1.363 39.858 38.460 0.059 0.000 1.210 742 Y HN 0.395 nan 8.280 nan 0.000 0.483 743 I N 3.097 123.810 120.570 0.240 0.000 2.411 743 I HA 0.441 4.610 4.170 -0.002 0.000 0.284 743 I C -0.453 175.784 176.117 0.199 0.000 1.012 743 I CA -0.883 60.551 61.300 0.223 0.000 1.119 743 I CB 1.253 39.364 38.000 0.184 0.000 1.261 743 I HN 0.702 nan 8.210 nan 0.000 0.448 744 A N 8.144 131.045 122.820 0.136 0.000 2.366 744 A HA 0.787 5.106 4.320 -0.002 0.000 0.272 744 A C -0.508 177.190 177.584 0.191 0.000 1.135 744 A CA 0.024 52.121 52.037 0.100 0.000 0.804 744 A CB 0.456 19.414 19.000 -0.069 0.000 1.064 744 A HN 0.718 nan 8.150 nan 0.000 0.499 745 L N 0.408 121.779 121.223 0.245 0.000 2.303 745 L HA 0.453 4.792 4.340 -0.002 0.000 0.256 745 L C 0.075 177.160 176.870 0.359 0.000 1.034 745 L CA -1.088 53.900 54.840 0.247 0.000 0.832 745 L CB 1.676 43.830 42.059 0.158 0.000 1.403 745 L HN 0.825 nan 8.230 nan 0.000 0.419 746 E N 1.361 121.719 120.200 0.262 0.000 2.493 746 E HA 0.049 4.398 4.350 -0.002 0.000 0.255 746 E C -0.822 175.911 176.600 0.222 0.000 0.999 746 E CA 0.168 56.766 56.400 0.331 0.000 0.934 746 E CB 0.524 30.343 29.700 0.197 0.000 0.940 746 E HN 0.370 nan 8.360 nan 0.000 0.473 747 L N 6.051 127.402 121.223 0.213 0.000 2.315 747 L HA 0.246 4.585 4.340 -0.002 0.000 0.283 747 L C -0.788 176.139 176.870 0.096 0.000 1.089 747 L CA -0.576 54.340 54.840 0.126 0.000 0.833 747 L CB 0.037 42.157 42.059 0.102 0.000 1.170 747 L HN 0.704 nan 8.230 nan 0.000 0.442 748 C N 3.276 122.601 119.300 0.041 0.000 2.328 748 C HA 0.263 4.722 4.460 -0.002 0.000 0.378 748 C C 1.720 176.698 174.990 -0.021 0.000 1.249 748 C CA -0.531 58.473 59.018 -0.022 0.000 2.204 748 C CB 1.125 28.830 27.740 -0.058 0.000 2.218 748 C HN 0.918 nan 8.230 nan 0.000 0.564 749 N N -0.080 118.590 118.700 -0.049 0.000 2.290 749 N HA 0.221 4.959 4.740 -0.002 0.000 0.179 749 N C -0.142 175.348 175.510 -0.034 0.000 1.016 749 N CA 0.751 53.781 53.050 -0.034 0.000 0.871 749 N CB 0.014 38.476 38.487 -0.041 0.000 0.987 749 N HN 0.648 nan 8.380 nan 0.000 0.431 750 L N -2.899 118.297 121.223 -0.044 0.000 2.869 750 L HA 0.472 4.811 4.340 -0.002 0.000 0.265 750 L C -1.770 175.076 176.870 -0.039 0.000 1.011 750 L CA -1.493 53.325 54.840 -0.037 0.000 0.913 750 L CB 1.285 43.321 42.059 -0.039 0.000 1.490 750 L HN -0.088 nan 8.230 nan 0.000 0.410 751 N N 0.271 118.954 118.700 -0.030 0.000 2.434 751 N HA 0.346 5.085 4.740 -0.002 0.000 0.266 751 N C 0.445 175.946 175.510 -0.015 0.000 1.223 751 N CA -0.765 52.269 53.050 -0.028 0.000 0.972 751 N CB 0.881 39.350 38.487 -0.029 0.000 1.207 751 N HN 0.815 nan 8.380 nan 0.000 0.525 752 L N -0.459 120.759 121.223 -0.008 0.000 2.083 752 L HA -0.109 4.230 4.340 -0.002 0.000 0.209 752 L C 2.303 179.238 176.870 0.108 0.000 1.083 752 L CA 1.744 56.608 54.840 0.040 0.000 0.752 752 L CB -0.949 41.138 42.059 0.046 0.000 0.899 752 L HN 0.811 nan 8.230 nan 0.000 0.433 753 Q N -0.877 118.979 119.800 0.093 0.000 2.084 753 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 753 Q C 1.675 177.734 176.000 0.099 0.000 0.978 753 Q CA 1.890 57.791 55.803 0.163 0.000 0.844 753 Q CB 0.014 28.802 28.738 0.083 0.000 0.898 753 Q HN 0.572 nan 8.270 nan 0.000 0.426 754 D N 0.441 120.864 120.400 0.038 0.000 2.084 754 D HA -0.184 4.455 4.640 -0.002 0.000 0.194 754 D C 1.944 178.230 176.300 -0.023 0.000 0.990 754 D CA 0.829 54.833 54.000 0.007 0.000 0.826 754 D CB -0.331 40.463 40.800 -0.011 0.000 0.971 754 D HN 0.198 nan 8.370 nan 0.000 0.453 755 L N 0.813 122.011 121.223 -0.041 0.000 1.970 755 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 755 L C 2.370 179.160 176.870 -0.134 0.000 1.071 755 L CA 1.488 56.261 54.840 -0.112 0.000 0.751 755 L CB -0.429 41.559 42.059 -0.119 0.000 0.889 755 L HN -0.110 nan 8.230 nan 0.000 0.432 756 V N -0.851 119.022 119.914 -0.068 0.000 2.358 756 V HA -0.169 3.950 4.120 -0.002 0.000 0.246 756 V C 0.945 176.980 176.094 -0.098 0.000 1.047 756 V CA 1.389 63.625 62.300 -0.108 0.000 1.035 756 V CB -0.679 31.038 31.823 -0.177 0.000 0.658 756 V HN 0.436 nan 8.190 nan 0.000 0.452 757 E N 0.875 121.061 120.200 -0.024 0.000 2.206 757 E HA 0.302 4.651 4.350 -0.002 0.000 0.244 757 E C -0.029 176.567 176.600 -0.007 0.000 1.055 757 E CA -0.211 56.188 56.400 -0.001 0.000 0.970 757 E CB 0.658 30.400 29.700 0.071 0.000 1.256 757 E HN 0.415 nan 8.360 nan 0.000 0.456 773 N N 6.953 125.529 118.700 -0.207 0.000 2.406 773 N HA 0.213 4.952 4.740 -0.002 0.000 0.251 773 N C -1.840 173.436 175.510 -0.390 0.000 1.069 773 N CA -1.491 51.397 53.050 -0.270 0.000 0.947 773 N CB 1.476 39.900 38.487 -0.105 0.000 1.111 773 N HN 0.317 nan 8.380 nan 0.000 0.497 774 P HA -0.113 nan 4.420 nan 0.000 0.217 774 P C 1.443 178.601 177.300 -0.237 0.000 1.150 774 P CA 0.964 63.802 63.100 -0.437 0.000 0.832 774 P CB 0.385 31.843 31.700 -0.404 0.000 0.787 775 I N -0.152 120.312 120.570 -0.175 0.000 2.493 775 I HA -0.188 3.981 4.170 -0.002 0.000 0.254 775 I C 2.764 178.892 176.117 0.018 0.000 1.160 775 I CA 1.242 62.493 61.300 -0.081 0.000 1.445 775 I CB -0.579 37.388 38.000 -0.056 0.000 1.086 775 I HN 0.051 nan 8.210 nan 0.000 0.433 776 S N 1.157 116.840 115.700 -0.028 0.000 2.348 776 S HA -0.174 4.295 4.470 -0.002 0.000 0.221 776 S C 2.018 176.599 174.600 -0.031 0.000 1.033 776 S CA 1.321 59.516 58.200 -0.009 0.000 1.010 776 S CB -0.158 63.032 63.200 -0.016 0.000 0.891 776 S HN 0.205 nan 8.310 nan 0.000 0.442 777 L N 1.262 122.453 121.223 -0.053 0.000 2.043 777 L HA -0.067 4.272 4.340 -0.002 0.000 0.212 777 L C 2.340 179.149 176.870 -0.101 0.000 1.075 777 L CA 1.392 56.203 54.840 -0.049 0.000 0.752 777 L CB -1.374 40.672 42.059 -0.022 0.000 0.891 777 L HN 0.316 nan 8.230 nan 0.000 0.432 778 L N -0.966 120.135 121.223 -0.204 0.000 1.989 778 L HA -0.190 4.149 4.340 -0.002 0.000 0.211 778 L C 2.732 179.499 176.870 -0.172 0.000 1.071 778 L CA 1.603 56.170 54.840 -0.455 0.000 0.749 778 L CB -0.886 40.749 42.059 -0.706 0.000 0.890 778 L HN 0.240 nan 8.230 nan 0.000 0.431 779 R N -0.615 119.812 120.500 -0.123 0.000 2.083 779 R HA -0.215 4.124 4.340 -0.002 0.000 0.237 779 R C 2.287 178.471 176.300 -0.194 0.000 1.137 779 R CA 1.842 57.689 56.100 -0.422 0.000 0.951 779 R CB -0.182 29.924 30.300 -0.324 0.000 0.851 779 R HN 0.504 nan 8.270 nan 0.000 0.434 780 Q N 0.059 119.809 119.800 -0.082 0.000 2.061 780 Q HA -0.187 4.152 4.340 -0.002 0.000 0.204 780 Q C 2.273 178.287 176.000 0.023 0.000 0.984 780 Q CA 1.889 57.683 55.803 -0.014 0.000 0.846 780 Q CB -0.177 28.558 28.738 -0.004 0.000 0.902 780 Q HN 0.430 nan 8.270 nan 0.000 0.421 781 I N 0.620 121.209 120.570 0.031 0.000 2.163 781 I HA -0.328 3.841 4.170 -0.002 0.000 0.243 781 I C 2.463 178.623 176.117 0.073 0.000 1.085 781 I CA 1.063 62.407 61.300 0.074 0.000 1.347 781 I CB -0.467 37.626 38.000 0.155 0.000 1.044 781 I HN 0.197 nan 8.210 nan 0.000 0.408 782 A N -0.123 122.762 122.820 0.109 0.000 1.865 782 A HA -0.285 4.033 4.320 -0.002 0.000 0.217 782 A C 2.496 180.057 177.584 -0.038 0.000 1.191 782 A CA 2.348 54.412 52.037 0.045 0.000 0.623 782 A CB -1.052 17.975 19.000 0.044 0.000 0.826 782 A HN 0.423 nan 8.150 nan 0.000 0.444 783 S N -0.617 115.064 115.700 -0.032 0.000 2.374 783 S HA -0.114 4.355 4.470 -0.002 0.000 0.227 783 S C 2.004 176.577 174.600 -0.045 0.000 1.037 783 S CA 2.111 60.316 58.200 0.008 0.000 1.024 783 S CB -0.767 62.490 63.200 0.095 0.000 0.861 783 S HN 0.749 nan 8.310 nan 0.000 0.456 784 G N 0.415 109.216 108.800 0.001 0.000 2.394 784 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.214 784 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.214 784 G C 1.505 176.338 174.900 -0.111 0.000 1.176 784 G CA 0.937 45.991 45.100 -0.078 0.000 0.786 784 G HN 0.478 nan 8.290 nan 0.000 0.533 785 V N 1.796 121.635 119.914 -0.126 0.000 2.295 785 V HA -0.150 3.969 4.120 -0.002 0.000 0.246 785 V C 3.362 179.224 176.094 -0.388 0.000 1.049 785 V CA 1.982 64.127 62.300 -0.258 0.000 1.024 785 V CB -0.994 30.641 31.823 -0.313 0.000 0.648 785 V HN 0.465 nan 8.190 nan 0.000 0.447 786 A N -0.730 121.929 122.820 -0.269 0.000 1.927 786 A HA -0.347 3.972 4.320 -0.002 0.000 0.220 786 A C 2.258 179.789 177.584 -0.089 0.000 1.185 786 A CA 2.348 54.283 52.037 -0.169 0.000 0.639 786 A CB -0.971 17.981 19.000 -0.080 0.000 0.820 786 A HN 0.733 nan 8.150 nan 0.000 0.451 787 H N -0.098 118.836 119.070 -0.228 0.000 2.321 787 H HA -0.071 4.484 4.556 -0.002 0.000 0.300 787 H C 1.994 177.286 175.328 -0.060 0.000 1.087 787 H CA 1.947 57.870 56.048 -0.208 0.000 1.319 787 H CB -0.197 29.262 29.762 -0.505 0.000 1.379 787 H HN 0.442 nan 8.280 nan 0.000 0.501 788 L N -0.189 121.056 121.223 0.037 0.000 2.042 788 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 788 L C 2.660 179.625 176.870 0.158 0.000 1.076 788 L CA 1.490 56.402 54.840 0.120 0.000 0.749 788 L CB -0.681 41.498 42.059 0.199 0.000 0.893 788 L HN 0.443 nan 8.230 nan 0.000 0.432 789 H N -1.066 117.994 119.070 -0.016 0.000 2.423 789 H HA -0.115 4.440 4.556 -0.002 0.000 0.297 789 H C 2.540 177.846 175.328 -0.037 0.000 1.075 789 H CA 1.080 57.121 56.048 -0.011 0.000 1.342 789 H CB 0.164 29.928 29.762 0.003 0.000 1.395 789 H HN 0.433 nan 8.280 nan 0.000 0.530 790 S N 0.981 116.709 115.700 0.047 0.000 2.423 790 S HA -0.066 4.403 4.470 -0.002 0.000 0.231 790 S C 1.707 176.267 174.600 -0.067 0.000 1.014 790 S CA 0.626 58.809 58.200 -0.028 0.000 0.965 790 S CB -0.341 62.812 63.200 -0.079 0.000 0.785 790 S HN 0.310 nan 8.310 nan 0.000 0.495 791 L N 0.669 121.834 121.223 -0.098 0.000 2.653 791 L HA 0.354 4.693 4.340 -0.002 0.000 0.231 791 L C 0.248 177.109 176.870 -0.015 0.000 1.153 791 L CA -0.214 54.582 54.840 -0.074 0.000 0.933 791 L CB -0.463 41.530 42.059 -0.110 0.000 1.175 791 L HN 0.214 nan 8.230 nan 0.000 0.473 792 K N 0.373 120.775 120.400 0.004 0.000 3.117 792 K HA -0.170 4.149 4.320 -0.002 0.000 0.269 792 K C -0.254 176.352 176.600 0.010 0.000 1.098 792 K CA 0.649 56.939 56.287 0.005 0.000 0.785 792 K CB -1.779 30.721 32.500 -0.001 0.000 1.242 792 K HN 0.324 nan 8.250 nan 0.000 0.491 793 I N 1.707 122.303 120.570 0.044 0.000 2.355 793 I HA 0.341 4.510 4.170 -0.002 0.000 0.288 793 I C 0.440 176.605 176.117 0.080 0.000 0.999 793 I CA -0.855 60.479 61.300 0.057 0.000 1.163 793 I CB 1.151 39.218 38.000 0.112 0.000 1.316 793 I HN 0.044 nan 8.210 nan 0.000 0.454 794 I N 5.436 126.014 120.570 0.013 0.000 2.359 794 I HA 0.155 4.324 4.170 -0.002 0.000 0.294 794 I C 1.281 177.406 176.117 0.013 0.000 0.987 794 I CA -0.464 60.855 61.300 0.032 0.000 1.225 794 I CB 1.521 39.551 38.000 0.049 0.000 1.366 794 I HN 0.686 nan 8.210 nan 0.000 0.466 795 H N 6.477 125.523 119.070 -0.039 0.000 2.343 795 H HA 0.010 4.565 4.556 -0.002 0.000 0.303 795 H C 1.013 176.270 175.328 -0.118 0.000 1.068 795 H CA 1.631 57.578 56.048 -0.168 0.000 1.359 795 H CB 0.472 30.116 29.762 -0.195 0.000 1.402 795 H HN 0.632 nan 8.280 nan 0.000 0.515 796 R N -0.804 119.765 120.500 0.114 0.000 3.840 796 R HA -0.174 4.165 4.340 -0.002 0.000 0.464 796 R C -0.440 175.927 176.300 0.112 0.000 0.986 796 R CA 1.263 57.413 56.100 0.083 0.000 1.305 796 R CB -1.318 28.979 30.300 -0.005 0.000 1.950 796 R HN 0.345 nan 8.270 nan 0.000 0.526 797 D N -0.142 120.411 120.400 0.256 0.000 2.996 797 D HA 0.210 4.849 4.640 -0.002 0.000 0.343 797 D C -0.832 175.587 176.300 0.197 0.000 1.574 797 D CA -0.180 53.937 54.000 0.194 0.000 0.773 797 D CB 0.387 41.219 40.800 0.053 0.000 1.241 797 D HN 0.106 nan 8.370 nan 0.000 0.469 798 L N 1.872 123.134 121.223 0.065 0.000 2.360 798 L HA 0.342 4.681 4.340 -0.002 0.000 0.276 798 L C 0.483 177.222 176.870 -0.218 0.000 1.121 798 L CA 0.334 55.059 54.840 -0.192 0.000 0.845 798 L CB 0.461 42.396 42.059 -0.207 0.000 1.143 798 L HN 0.080 nan 8.230 nan 0.000 0.452 799 K N 2.307 122.473 120.400 -0.390 0.000 2.578 799 K HA 0.446 4.765 4.320 -0.002 0.000 0.287 799 K C -2.724 173.465 176.600 -0.685 0.000 1.010 799 K CA -1.579 54.221 56.287 -0.813 0.000 0.889 799 K CB 1.117 33.112 32.500 -0.841 0.000 1.514 799 K HN -0.124 nan 8.250 nan 0.000 0.424 800 P HA -0.153 nan 4.420 nan 0.000 0.219 800 P C 0.519 177.651 177.300 -0.279 0.000 1.146 800 P CA 1.308 64.094 63.100 -0.523 0.000 0.808 800 P CB 0.159 31.447 31.700 -0.686 0.000 0.779 801 Q N -1.595 118.041 119.800 -0.273 0.000 2.389 801 Q HA 0.013 4.352 4.340 -0.002 0.000 0.204 801 Q C 1.048 176.987 176.000 -0.101 0.000 0.944 801 Q CA 0.847 56.567 55.803 -0.138 0.000 0.908 801 Q CB -0.454 28.223 28.738 -0.101 0.000 1.002 801 Q HN 0.238 nan 8.270 nan 0.000 0.493 802 N N -0.523 118.099 118.700 -0.130 0.000 2.203 802 N HA 0.200 4.939 4.740 -0.002 0.000 0.207 802 N C -0.708 174.757 175.510 -0.074 0.000 1.130 802 N CA 0.155 53.166 53.050 -0.066 0.000 0.861 802 N CB 1.015 39.480 38.487 -0.036 0.000 1.005 802 N HN 0.187 nan 8.380 nan 0.000 0.507 803 I N 1.671 122.179 120.570 -0.103 0.000 2.354 803 I HA 0.273 4.442 4.170 -0.002 0.000 0.286 803 I C -0.336 175.752 176.117 -0.048 0.000 1.007 803 I CA -0.464 60.791 61.300 -0.076 0.000 1.167 803 I CB 1.185 39.129 38.000 -0.093 0.000 1.320 803 I HN -0.276 nan 8.210 nan 0.000 0.458 804 L N 6.427 127.631 121.223 -0.032 0.000 2.387 804 L HA 0.691 5.030 4.340 -0.002 0.000 0.266 804 L C -0.442 176.391 176.870 -0.062 0.000 1.059 804 L CA -1.040 53.776 54.840 -0.039 0.000 0.801 804 L CB 1.825 43.867 42.059 -0.027 0.000 1.223 804 L HN 0.215 nan 8.230 nan 0.000 0.456 805 V N 0.320 120.186 119.914 -0.081 0.000 2.686 805 V HA 0.431 4.550 4.120 -0.002 0.000 0.306 805 V C -0.637 175.362 176.094 -0.160 0.000 1.065 805 V CA -0.418 61.817 62.300 -0.109 0.000 0.894 805 V CB 2.027 33.809 31.823 -0.068 0.000 1.004 805 V HN 0.753 nan 8.190 nan 0.000 0.424 806 S N 1.782 117.323 115.700 -0.266 0.000 2.561 806 S HA 0.460 4.929 4.470 -0.002 0.000 0.303 806 S C 0.782 175.232 174.600 -0.250 0.000 1.110 806 S CA 0.195 58.194 58.200 -0.335 0.000 1.034 806 S CB 1.750 64.511 63.200 -0.732 0.000 1.010 806 S HN 1.012 nan 8.310 nan 0.000 0.482 807 T N 0.972 115.462 114.554 -0.107 0.000 3.081 807 T HA 0.204 4.552 4.350 -0.002 0.000 0.250 807 T C 1.007 175.738 174.700 0.051 0.000 1.100 807 T CA 0.069 62.154 62.100 -0.025 0.000 1.038 807 T CB -0.020 68.842 68.868 -0.009 0.000 0.962 807 T HN 0.454 nan 8.240 nan 0.000 0.516 808 S N 1.899 117.664 115.700 0.108 0.000 2.559 808 S HA 0.127 4.596 4.470 -0.002 0.000 0.282 808 S C 1.810 176.545 174.600 0.225 0.000 1.336 808 S CA 0.199 58.521 58.200 0.204 0.000 1.037 808 S CB 0.544 63.932 63.200 0.313 0.000 0.853 808 S HN 0.659 nan 8.310 nan 0.000 0.523 809 S N 4.410 120.190 115.700 0.132 0.000 2.399 809 S HA -0.147 4.322 4.470 -0.002 0.000 0.231 809 S C 1.721 176.358 174.600 0.062 0.000 1.022 809 S CA 0.974 59.225 58.200 0.084 0.000 0.983 809 S CB -0.418 62.809 63.200 0.045 0.000 0.803 809 S HN 0.799 nan 8.310 nan 0.000 0.480 810 R N 0.182 120.702 120.500 0.033 0.000 2.117 810 R HA -0.066 4.273 4.340 -0.002 0.000 0.243 810 R C 1.787 177.946 176.300 -0.236 0.000 1.143 810 R CA 2.062 58.081 56.100 -0.136 0.000 0.968 810 R CB -0.517 29.628 30.300 -0.258 0.000 0.863 810 R HN 0.555 nan 8.270 nan 0.000 0.444 811 F N -0.968 118.983 119.950 0.002 0.000 2.274 811 F HA -0.014 4.512 4.527 -0.002 0.000 0.288 811 F C 2.693 178.489 175.800 -0.006 0.000 1.069 811 F CA 1.130 59.127 58.000 -0.005 0.000 1.343 811 F CB -0.388 38.611 39.000 -0.002 0.000 1.089 811 F HN 0.020 nan 8.300 nan 0.000 0.517 812 T N -2.580 112.096 114.554 0.204 0.000 3.037 812 T HA 0.308 4.656 4.350 -0.002 0.000 0.251 812 T C 1.944 176.685 174.700 0.069 0.000 1.079 812 T CA 0.529 62.701 62.100 0.120 0.000 1.067 812 T CB -0.220 68.710 68.868 0.104 0.000 0.948 812 T HN 0.114 nan 8.240 nan 0.000 0.496 813 A N 1.666 124.518 122.820 0.054 0.000 1.972 813 A HA 0.053 4.372 4.320 -0.002 0.000 0.219 813 A C 1.149 178.746 177.584 0.021 0.000 1.169 813 A CA 1.054 53.109 52.037 0.030 0.000 0.635 813 A CB -0.792 18.219 19.000 0.019 0.000 0.810 813 A HN 0.576 nan 8.150 nan 0.000 0.446 814 D N -0.636 119.775 120.400 0.019 0.000 2.308 814 D HA 0.381 5.020 4.640 -0.002 0.000 0.251 814 D C 0.264 176.575 176.300 0.017 0.000 1.127 814 D CA 0.177 54.183 54.000 0.011 0.000 0.876 814 D CB 0.675 41.474 40.800 -0.001 0.000 1.176 814 D HN 0.314 nan 8.370 nan 0.000 0.446 815 Q N 1.776 121.583 119.800 0.013 0.000 2.084 815 Q HA 0.038 4.377 4.340 -0.002 0.000 0.230 815 Q C 1.081 177.087 176.000 0.010 0.000 0.806 815 Q CA -0.256 55.556 55.803 0.015 0.000 1.083 815 Q CB 0.741 29.489 28.738 0.016 0.000 1.208 815 Q HN 0.615 nan 8.270 nan 0.000 0.462 816 Q N -0.144 119.659 119.800 0.005 0.000 2.079 816 Q HA -0.103 4.236 4.340 -0.002 0.000 0.200 816 Q C 1.184 177.186 176.000 0.003 0.000 0.974 816 Q CA 1.753 57.557 55.803 0.002 0.000 0.840 816 Q CB -0.424 28.312 28.738 -0.003 0.000 0.898 816 Q HN 0.246 nan 8.270 nan 0.000 0.430 817 T N 0.230 114.786 114.554 0.003 0.000 3.256 817 T HA 0.530 4.878 4.350 -0.002 0.000 0.237 817 T C 0.469 175.175 174.700 0.010 0.000 0.908 817 T CA 0.217 62.319 62.100 0.004 0.000 0.966 817 T CB -0.536 68.332 68.868 -0.000 0.000 1.134 817 T HN 0.682 nan 8.240 nan 0.000 0.573 818 G N 0.146 108.954 108.800 0.013 0.000 2.895 818 G HA2 0.431 4.389 3.960 -0.002 0.000 0.686 818 G HA3 0.431 4.389 3.960 -0.002 0.000 0.686 818 G C -0.094 174.818 174.900 0.019 0.000 1.108 818 G CA -0.468 44.642 45.100 0.017 0.000 0.761 818 G HN 1.465 nan 8.290 nan 0.000 0.611 819 A N 1.823 124.655 122.820 0.020 0.000 2.444 819 A HA 0.603 4.922 4.320 -0.002 0.000 0.287 819 A C 0.571 178.170 177.584 0.026 0.000 1.195 819 A CA 0.506 52.557 52.037 0.023 0.000 0.858 819 A CB 0.059 19.072 19.000 0.022 0.000 1.117 819 A HN 0.660 nan 8.150 nan 0.000 0.521 820 E N 2.296 122.514 120.200 0.030 0.000 2.224 820 E HA 0.202 4.551 4.350 -0.002 0.000 0.265 820 E C -0.061 176.564 176.600 0.041 0.000 0.878 820 E CA -0.606 55.813 56.400 0.033 0.000 0.759 820 E CB 1.570 31.287 29.700 0.028 0.000 1.164 820 E HN 0.738 nan 8.360 nan 0.000 0.414 821 N N 1.644 120.372 118.700 0.046 0.000 2.171 821 N HA -0.033 4.706 4.740 -0.002 0.000 0.184 821 N C 0.007 175.540 175.510 0.039 0.000 1.021 821 N CA 0.922 54.000 53.050 0.047 0.000 0.854 821 N CB 0.141 38.661 38.487 0.056 0.000 0.994 821 N HN 0.319 nan 8.380 nan 0.000 0.426 822 L N -0.088 121.158 121.223 0.039 0.000 2.344 822 L HA 0.557 4.896 4.340 -0.002 0.000 0.272 822 L C -0.083 176.778 176.870 -0.016 0.000 1.035 822 L CA -1.080 53.765 54.840 0.008 0.000 0.807 822 L CB 1.529 43.612 42.059 0.041 0.000 1.237 822 L HN 0.012 nan 8.230 nan 0.000 0.442 823 R N 2.275 122.722 120.500 -0.089 0.000 2.502 823 R HA 0.475 4.814 4.340 -0.002 0.000 0.300 823 R C -1.358 174.854 176.300 -0.148 0.000 0.984 823 R CA -0.396 55.632 56.100 -0.120 0.000 0.882 823 R CB 0.810 30.971 30.300 -0.232 0.000 1.180 823 R HN 0.398 nan 8.270 nan 0.000 0.444 824 I N 5.792 126.320 120.570 -0.070 0.000 2.371 824 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 824 I C -0.569 175.525 176.117 -0.038 0.000 1.028 824 I CA -0.640 60.630 61.300 -0.049 0.000 1.345 824 I CB 1.085 39.078 38.000 -0.011 0.000 1.407 824 I HN 0.475 nan 8.210 nan 0.000 0.501 825 L N 7.694 128.892 121.223 -0.042 0.000 2.356 825 L HA 0.510 4.849 4.340 -0.002 0.000 0.277 825 L C 0.065 176.960 176.870 0.041 0.000 0.996 825 L CA -0.525 54.320 54.840 0.009 0.000 0.822 825 L CB 1.657 43.709 42.059 -0.013 0.000 1.256 825 L HN 0.364 nan 8.230 nan 0.000 0.413 826 I N 2.669 123.296 120.570 0.095 0.000 2.371 826 I HA 0.337 4.506 4.170 -0.002 0.000 0.290 826 I C 0.732 177.020 176.117 0.284 0.000 1.028 826 I CA 0.197 61.561 61.300 0.108 0.000 1.345 826 I CB 1.489 39.534 38.000 0.076 0.000 1.407 826 I HN 0.789 nan 8.210 nan 0.000 0.501 827 S N 3.911 119.769 115.700 0.263 0.000 2.851 827 S HA 0.523 4.992 4.470 -0.002 0.000 0.317 827 S C -0.662 174.189 174.600 0.418 0.000 1.144 827 S CA -0.692 57.747 58.200 0.399 0.000 0.862 827 S CB 1.878 65.199 63.200 0.201 0.000 1.259 827 S HN 0.716 nan 8.310 nan 0.000 0.564 828 D N -0.416 120.213 120.400 0.382 0.000 4.161 828 D HA -0.143 4.496 4.640 -0.002 0.000 0.246 828 D C -1.133 175.244 176.300 0.129 0.000 1.064 828 D CA 0.309 54.445 54.000 0.226 0.000 1.187 828 D CB -1.329 39.538 40.800 0.111 0.000 0.871 828 D HN 0.479 nan 8.370 nan 0.000 0.413 829 F N 1.017 120.910 119.950 -0.095 0.000 2.837 829 F HA 0.401 4.927 4.527 -0.002 0.000 0.298 829 F C 2.024 177.711 175.800 -0.188 0.000 1.161 829 F CA 0.147 58.035 58.000 -0.186 0.000 1.353 829 F CB 0.640 39.575 39.000 -0.110 0.000 0.951 829 F HN 0.344 nan 8.300 nan 0.000 0.508 830 G N -0.086 108.673 108.800 -0.067 0.000 2.394 830 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.215 830 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.215 830 G C 1.606 176.429 174.900 -0.128 0.000 1.165 830 G CA 0.418 45.467 45.100 -0.085 0.000 0.784 830 G HN 0.374 nan 8.290 nan 0.000 0.535 831 L N 0.454 121.562 121.223 -0.193 0.000 2.418 831 L HA 0.166 4.505 4.340 -0.002 0.000 0.218 831 L C 1.054 177.790 176.870 -0.225 0.000 1.125 831 L CA -0.695 54.033 54.840 -0.186 0.000 0.835 831 L CB -0.091 41.869 42.059 -0.164 0.000 0.953 831 L HN 0.093 nan 8.230 nan 0.000 0.454 832 C N 1.446 120.569 119.300 -0.294 0.000 2.431 832 C HA -0.043 4.416 4.460 -0.002 0.000 0.397 832 C C 0.817 175.694 174.990 -0.189 0.000 1.436 832 C CA 0.153 59.013 59.018 -0.263 0.000 1.596 832 C CB -0.898 26.721 27.740 -0.202 0.000 2.550 832 C HN 0.262 nan 8.230 nan 0.000 0.596 833 K N 2.789 123.064 120.400 -0.208 0.000 2.443 833 K HA 0.450 4.769 4.320 -0.002 0.000 0.252 833 K C -0.775 175.721 176.600 -0.173 0.000 0.933 833 K CA -0.536 55.598 56.287 -0.255 0.000 0.792 833 K CB 0.839 33.027 32.500 -0.520 0.000 1.185 833 K HN 0.659 nan 8.250 nan 0.000 0.425 834 K N 4.907 125.235 120.400 -0.120 0.000 2.205 834 K HA 0.295 4.614 4.320 -0.002 0.000 0.279 834 K C -0.504 176.057 176.600 -0.065 0.000 1.027 834 K CA -0.588 55.660 56.287 -0.064 0.000 0.932 834 K CB 0.640 33.119 32.500 -0.034 0.000 1.032 834 K HN 0.572 nan 8.250 nan 0.000 0.466 835 L N 2.239 123.450 121.223 -0.020 0.000 2.472 835 L HA 0.199 4.538 4.340 -0.002 0.000 0.260 835 L C 1.023 177.898 176.870 0.008 0.000 1.209 835 L CA 0.206 55.057 54.840 0.018 0.000 0.817 835 L CB 0.394 42.479 42.059 0.042 0.000 1.106 835 L HN 0.867 nan 8.230 nan 0.000 0.479 836 D N -0.130 120.283 120.400 0.021 0.000 2.352 836 D HA 0.072 4.711 4.640 -0.002 0.000 0.238 836 D C 1.325 177.630 176.300 0.008 0.000 1.286 836 D CA 0.424 54.431 54.000 0.012 0.000 0.923 836 D CB 0.471 41.282 40.800 0.018 0.000 1.146 836 D HN 0.720 nan 8.370 nan 0.000 0.471 837 S N -1.395 114.308 115.700 0.005 0.000 2.372 837 S HA 0.026 4.495 4.470 -0.002 0.000 0.227 837 S C 1.469 176.071 174.600 0.004 0.000 1.044 837 S CA 2.277 60.479 58.200 0.003 0.000 1.050 837 S CB -0.465 62.736 63.200 0.002 0.000 0.901 837 S HN 1.346 nan 8.310 nan 0.000 0.447 838 G N 0.001 108.804 108.800 0.005 0.000 4.566 838 G HA2 0.623 4.582 3.960 -0.002 0.000 0.276 838 G HA3 0.623 4.582 3.960 -0.002 0.000 0.276 838 G C -0.571 174.332 174.900 0.006 0.000 1.248 838 G CA 0.486 45.589 45.100 0.005 0.000 0.858 838 G HN 0.812 nan 8.290 nan 0.000 0.549 853 S N 1.654 117.397 115.700 0.071 0.000 2.537 853 S HA 0.450 4.919 4.470 -0.002 0.000 0.246 853 S C 1.859 176.469 174.600 0.016 0.000 1.036 853 S CA 0.365 58.601 58.200 0.060 0.000 1.041 853 S CB 0.344 63.556 63.200 0.019 0.000 0.799 853 S HN 0.775 nan 8.310 nan 0.000 0.456 854 G N 0.207 109.008 108.800 0.001 0.000 2.511 854 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.217 854 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.217 854 G C 0.376 175.099 174.900 -0.296 0.000 1.133 854 G CA 0.027 44.975 45.100 -0.254 0.000 0.792 854 G HN 0.628 nan 8.290 nan 0.000 0.539 855 W N 1.027 122.393 121.300 0.111 0.000 2.926 855 W HA 0.503 5.162 4.660 -0.002 0.000 0.419 855 W C 0.418 177.053 176.519 0.194 0.000 0.993 855 W CA -0.909 56.561 57.345 0.208 0.000 2.025 855 W CB 0.557 30.095 29.460 0.130 0.000 1.152 855 W HN -0.220 nan 8.180 nan 0.000 0.659 856 R N 0.873 121.521 120.500 0.247 0.000 2.486 856 R HA 0.665 5.003 4.340 -0.002 0.000 0.286 856 R C 0.361 176.592 176.300 -0.115 0.000 0.999 856 R CA -0.523 55.639 56.100 0.104 0.000 0.993 856 R CB 0.989 31.300 30.300 0.019 0.000 1.084 856 R HN -0.013 nan 8.270 nan 0.000 0.487 857 A N 3.617 126.235 122.820 -0.336 0.000 2.366 857 A HA 0.277 4.596 4.320 -0.002 0.000 0.249 857 A C -1.308 175.866 177.584 -0.683 0.000 1.084 857 A CA -1.128 50.304 52.037 -1.009 0.000 0.794 857 A CB -0.053 18.539 19.000 -0.679 0.000 1.034 857 A HN 0.458 nan 8.150 nan 0.000 0.491 858 P HA -0.213 nan 4.420 nan 0.000 0.216 858 P C 1.022 178.136 177.300 -0.310 0.000 1.150 858 P CA 1.647 64.492 63.100 -0.424 0.000 0.837 858 P CB -0.003 31.438 31.700 -0.432 0.000 0.786 859 E N 0.497 120.494 120.200 -0.338 0.000 2.268 859 E HA -0.113 4.236 4.350 -0.002 0.000 0.195 859 E C 1.999 178.495 176.600 -0.174 0.000 0.995 859 E CA 0.835 57.094 56.400 -0.236 0.000 0.836 859 E CB -1.048 28.512 29.700 -0.233 0.000 0.763 859 E HN 0.317 nan 8.360 nan 0.000 0.491 860 L N 0.174 121.292 121.223 -0.175 0.000 2.341 860 L HA 0.058 4.397 4.340 -0.002 0.000 0.214 860 L C 2.454 179.271 176.870 -0.089 0.000 1.115 860 L CA 0.355 55.130 54.840 -0.107 0.000 0.820 860 L CB -0.144 41.867 42.059 -0.079 0.000 0.944 860 L HN 0.087 nan 8.230 nan 0.000 0.452 861 L N -0.129 121.024 121.223 -0.117 0.000 2.200 861 L HA 0.082 4.421 4.340 -0.002 0.000 0.200 861 L C 1.560 178.392 176.870 -0.064 0.000 1.072 861 L CA 0.128 54.916 54.840 -0.085 0.000 0.787 861 L CB -0.680 41.318 42.059 -0.102 0.000 0.957 861 L HN 0.157 nan 8.230 nan 0.000 0.459 862 E N 1.881 122.037 120.200 -0.073 0.000 2.502 862 E HA 0.287 4.636 4.350 -0.002 0.000 0.261 862 E C 0.282 176.859 176.600 -0.038 0.000 0.974 862 E CA 0.443 56.817 56.400 -0.044 0.000 0.936 862 E CB -0.524 29.150 29.700 -0.044 0.000 0.926 862 E HN 0.417 nan 8.360 nan 0.000 0.459 863 E N 1.447 121.633 120.200 -0.023 0.000 2.392 863 E HA 0.420 4.769 4.350 -0.002 0.000 0.264 863 E C 0.624 177.211 176.600 -0.021 0.000 1.024 863 E CA 0.033 56.421 56.400 -0.019 0.000 0.903 863 E CB 0.264 29.957 29.700 -0.012 0.000 0.963 863 E HN 1.362 nan 8.360 nan 0.000 0.432 864 S N 2.091 117.778 115.700 -0.021 0.000 2.516 864 S HA 0.167 4.636 4.470 -0.002 0.000 0.282 864 S C 0.082 174.672 174.600 -0.017 0.000 1.286 864 S CA -0.549 57.638 58.200 -0.022 0.000 1.066 864 S CB 0.521 63.709 63.200 -0.019 0.000 0.884 864 S HN 0.633 nan 8.310 nan 0.000 0.491 865 N N 1.838 120.527 118.700 -0.018 0.000 2.473 865 N HA 0.332 5.071 4.740 -0.002 0.000 0.291 865 N C 0.362 175.864 175.510 -0.013 0.000 1.083 865 N CA -0.743 52.299 53.050 -0.013 0.000 0.951 865 N CB 1.163 39.642 38.487 -0.013 0.000 1.164 865 N HN 0.602 nan 8.380 nan 0.000 0.480 866 N N 2.200 120.895 118.700 -0.010 0.000 2.220 866 N HA 0.083 4.822 4.740 -0.002 0.000 0.182 866 N C 0.870 176.374 175.510 -0.009 0.000 1.023 866 N CA 0.839 53.884 53.050 -0.009 0.000 0.856 866 N CB -0.124 38.359 38.487 -0.007 0.000 0.997 866 N HN 0.559 nan 8.380 nan 0.000 0.429 867 L N 0.454 121.673 121.223 -0.008 0.000 2.737 867 L HA 0.080 4.419 4.340 -0.002 0.000 0.246 867 L C 0.617 177.481 176.870 -0.009 0.000 1.153 867 L CA 0.450 55.285 54.840 -0.008 0.000 0.920 867 L CB -0.448 41.608 42.059 -0.006 0.000 1.090 867 L HN 0.112 nan 8.230 nan 0.000 0.430 894 K N -0.257 120.123 120.400 -0.034 0.000 2.768 894 K HA 0.766 5.085 4.320 -0.002 0.000 0.288 894 K C -0.600 175.965 176.600 -0.059 0.000 1.128 894 K CA 0.798 57.059 56.287 -0.043 0.000 0.987 894 K CB -0.699 31.778 32.500 -0.039 0.000 1.377 894 K HN 1.772 nan 8.250 nan 0.000 0.409 895 R N 0.646 121.101 120.500 -0.077 0.000 2.490 895 R HA 0.870 5.209 4.340 -0.002 0.000 0.280 895 R C 0.916 177.134 176.300 -0.136 0.000 1.077 895 R CA 0.620 56.659 56.100 -0.103 0.000 1.065 895 R CB -0.282 29.947 30.300 -0.117 0.000 1.003 895 R HN 2.241 nan 8.270 nan 0.000 0.470 896 R N 0.770 121.184 120.500 -0.144 0.000 2.827 896 R HA 0.581 4.920 4.340 -0.002 0.000 0.269 896 R C 0.170 176.291 176.300 -0.299 0.000 1.048 896 R CA 0.608 56.592 56.100 -0.193 0.000 1.173 896 R CB -0.026 30.184 30.300 -0.151 0.000 1.070 896 R HN 0.728 nan 8.270 nan 0.000 0.498 897 L N 2.257 123.195 121.223 -0.476 0.000 2.529 897 L HA 0.337 4.676 4.340 -0.002 0.000 0.258 897 L C 0.256 176.720 176.870 -0.676 0.000 1.032 897 L CA -0.643 53.773 54.840 -0.707 0.000 0.899 897 L CB 2.018 43.330 42.059 -1.245 0.000 1.174 897 L HN 1.079 nan 8.230 nan 0.000 0.458 898 T N -2.584 111.775 114.554 -0.325 0.000 2.893 898 T HA 0.416 4.765 4.350 -0.002 0.000 0.279 898 T C 1.242 175.869 174.700 -0.121 0.000 0.991 898 T CA -0.720 61.273 62.100 -0.179 0.000 0.950 898 T CB 1.353 70.145 68.868 -0.125 0.000 1.223 898 T HN 0.413 nan 8.240 nan 0.000 0.585 899 R N 0.530 120.941 120.500 -0.150 0.000 2.139 899 R HA -0.119 4.220 4.340 -0.002 0.000 0.243 899 R C 2.775 179.012 176.300 -0.106 0.000 1.145 899 R CA 1.685 57.602 56.100 -0.305 0.000 0.976 899 R CB -0.787 29.200 30.300 -0.521 0.000 0.866 899 R HN 0.846 nan 8.270 nan 0.000 0.449 900 S N 1.038 116.715 115.700 -0.039 0.000 2.440 900 S HA -0.205 4.264 4.470 -0.002 0.000 0.240 900 S C 1.889 176.518 174.600 0.049 0.000 1.014 900 S CA 1.211 59.427 58.200 0.026 0.000 0.980 900 S CB -0.366 62.834 63.200 -0.000 0.000 0.775 900 S HN 0.238 nan 8.310 nan 0.000 0.499 901 I N 3.218 123.796 120.570 0.012 0.000 2.194 901 I HA -0.221 3.948 4.170 -0.002 0.000 0.246 901 I C 1.583 177.774 176.117 0.125 0.000 1.093 901 I CA 1.661 62.983 61.300 0.038 0.000 1.355 901 I CB -0.627 37.388 38.000 0.025 0.000 1.046 901 I HN 0.159 nan 8.210 nan 0.000 0.413 902 D N 0.134 120.623 120.400 0.148 0.000 2.178 902 D HA -0.097 4.542 4.640 -0.002 0.000 0.202 902 D C 2.275 178.651 176.300 0.126 0.000 0.974 902 D CA 1.036 55.141 54.000 0.175 0.000 0.841 902 D CB -0.100 40.879 40.800 0.298 0.000 0.953 902 D HN 0.300 nan 8.370 nan 0.000 0.478 903 I N 0.488 121.136 120.570 0.129 0.000 2.286 903 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 903 I C 2.260 178.385 176.117 0.013 0.000 1.115 903 I CA 0.627 61.948 61.300 0.034 0.000 1.392 903 I CB -1.152 36.878 38.000 0.049 0.000 1.065 903 I HN -0.053 nan 8.210 nan 0.000 0.418 904 F N 2.476 122.404 119.950 -0.036 0.000 2.075 904 F HA -0.288 4.238 4.527 -0.002 0.000 0.297 904 F C 2.887 178.692 175.800 0.007 0.000 1.113 904 F CA 2.236 60.219 58.000 -0.027 0.000 1.218 904 F CB -0.254 38.734 39.000 -0.020 0.000 0.984 904 F HN 0.143 nan 8.300 nan 0.000 0.472 905 S N 0.295 116.155 115.700 0.267 0.000 2.382 905 S HA -0.291 4.178 4.470 -0.002 0.000 0.228 905 S C 2.183 176.824 174.600 0.068 0.000 1.027 905 S CA 1.385 59.721 58.200 0.226 0.000 0.991 905 S CB -0.899 62.449 63.200 0.247 0.000 0.823 905 S HN 0.593 nan 8.310 nan 0.000 0.469 906 M N 1.823 121.399 119.600 -0.040 0.000 2.132 906 M HA -0.007 4.472 4.480 -0.002 0.000 0.263 906 M C 2.309 178.415 176.300 -0.324 0.000 1.065 906 M CA 1.711 56.917 55.300 -0.157 0.000 1.122 906 M CB -0.924 31.529 32.600 -0.245 0.000 1.365 906 M HN 0.543 nan 8.290 nan 0.000 0.411 907 G N -0.432 108.142 108.800 -0.377 0.000 2.442 907 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.219 907 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.219 907 G C 1.404 176.188 174.900 -0.192 0.000 1.141 907 G CA 1.172 46.033 45.100 -0.397 0.000 0.763 907 G HN 0.538 nan 8.290 nan 0.000 0.554 908 C N -0.301 118.909 119.300 -0.151 0.000 2.466 908 C HA 0.056 4.515 4.460 -0.002 0.000 0.278 908 C C 3.036 178.216 174.990 0.318 0.000 1.288 908 C CA 0.541 59.544 59.018 -0.024 0.000 1.722 908 C CB -0.802 26.910 27.740 -0.046 0.000 2.017 908 C HN 0.292 nan 8.230 nan 0.000 0.488 909 V N 0.633 120.747 119.914 0.334 0.000 2.490 909 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 909 V C 2.197 178.557 176.094 0.443 0.000 1.061 909 V CA 1.912 64.404 62.300 0.320 0.000 1.064 909 V CB -0.789 31.104 31.823 0.116 0.000 0.670 909 V HN 0.370 nan 8.190 nan 0.000 0.461 910 F N -0.465 119.556 119.950 0.117 0.000 2.069 910 F HA -0.188 4.338 4.527 -0.002 0.000 0.298 910 F C 2.353 178.219 175.800 0.110 0.000 1.113 910 F CA 1.625 59.679 58.000 0.090 0.000 1.214 910 F CB -1.200 37.826 39.000 0.044 0.000 0.978 910 F HN 0.211 nan 8.300 nan 0.000 0.474 911 Y N -0.895 119.529 120.300 0.207 0.000 2.242 911 Y HA -0.302 4.247 4.550 -0.002 0.000 0.291 911 Y C 2.576 178.556 175.900 0.134 0.000 1.137 911 Y CA 1.583 59.741 58.100 0.096 0.000 1.181 911 Y CB -1.057 37.409 38.460 0.010 0.000 0.989 911 Y HN 0.161 nan 8.280 nan 0.000 0.527 912 Y N 0.100 120.482 120.300 0.136 0.000 2.207 912 Y HA -0.291 4.258 4.550 -0.002 0.000 0.287 912 Y C 2.077 177.986 175.900 0.015 0.000 1.156 912 Y CA 2.114 60.284 58.100 0.117 0.000 1.182 912 Y CB -0.424 38.247 38.460 0.351 0.000 0.979 912 Y HN 0.154 nan 8.280 nan 0.000 0.521 913 I N -0.372 120.233 120.570 0.057 0.000 2.163 913 I HA -0.317 3.852 4.170 -0.002 0.000 0.240 913 I C 2.203 178.231 176.117 -0.148 0.000 1.081 913 I CA 1.315 62.584 61.300 -0.052 0.000 1.353 913 I CB -0.417 37.587 38.000 0.007 0.000 1.054 913 I HN 0.222 nan 8.210 nan 0.000 0.407 914 L N 0.354 121.475 121.223 -0.169 0.000 2.217 914 L HA -0.127 4.212 4.340 -0.002 0.000 0.211 914 L C 2.548 179.238 176.870 -0.299 0.000 1.107 914 L CA 1.333 56.047 54.840 -0.210 0.000 0.783 914 L CB -0.518 41.442 42.059 -0.164 0.000 0.919 914 L HN 0.359 nan 8.230 nan 0.000 0.442 915 S N -0.814 114.602 115.700 -0.473 0.000 2.558 915 S HA 0.065 4.534 4.470 -0.002 0.000 0.217 915 S C 1.218 175.625 174.600 -0.321 0.000 0.975 915 S CA 0.540 58.431 58.200 -0.516 0.000 0.912 915 S CB -0.051 62.596 63.200 -0.922 0.000 0.776 915 S HN 0.345 nan 8.310 nan 0.000 0.526 916 K N -0.134 120.085 120.400 -0.301 0.000 3.162 916 K HA 0.037 4.356 4.320 -0.002 0.000 0.268 916 K C 1.438 177.862 176.600 -0.294 0.000 1.062 916 K CA 1.142 57.279 56.287 -0.250 0.000 0.769 916 K CB -2.842 29.573 32.500 -0.142 0.000 1.274 916 K HN 2.034 nan 8.250 nan 0.000 0.478 917 G N -1.518 106.993 108.800 -0.482 0.000 2.545 917 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.195 917 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.195 917 G C 0.252 175.143 174.900 -0.014 0.000 1.009 917 G CA 0.145 45.008 45.100 -0.395 0.000 0.703 917 G HN 0.781 nan 8.290 nan 0.000 0.479 918 K N 1.028 121.419 120.400 -0.015 0.000 2.219 918 K HA 0.387 4.706 4.320 -0.002 0.000 0.258 918 K C -0.609 176.243 176.600 0.421 0.000 1.008 918 K CA -0.370 56.030 56.287 0.190 0.000 0.928 918 K CB 0.775 33.363 32.500 0.147 0.000 0.983 918 K HN 0.403 nan 8.250 nan 0.000 0.484 919 H N 2.084 121.358 119.070 0.340 0.000 2.469 919 H HA 0.177 4.731 4.556 -0.002 0.000 0.342 919 H C -1.931 173.521 175.328 0.207 0.000 1.115 919 H CA -2.081 54.122 56.048 0.258 0.000 1.204 919 H CB 1.944 31.686 29.762 -0.034 0.000 1.492 919 H HN 0.180 nan 8.280 nan 0.000 0.499 920 P HA -0.111 nan 4.420 nan 0.000 0.216 920 P C 0.747 177.948 177.300 -0.164 0.000 1.150 920 P CA 1.310 64.195 63.100 -0.359 0.000 0.837 920 P CB 0.025 31.348 31.700 -0.628 0.000 0.786 921 F N -1.658 118.455 119.950 0.272 0.000 2.765 921 F HA 0.358 4.884 4.527 -0.002 0.000 0.302 921 F C 1.682 177.532 175.800 0.084 0.000 1.111 921 F CA 0.699 58.809 58.000 0.185 0.000 1.359 921 F CB -0.179 38.929 39.000 0.180 0.000 1.097 921 F HN -0.004 nan 8.300 nan 0.000 0.577 922 G N -0.233 108.698 108.800 0.218 0.000 2.396 922 G HA2 0.117 4.075 3.960 -0.002 0.000 0.254 922 G HA3 0.117 4.075 3.960 -0.002 0.000 0.254 922 G C -0.649 174.279 174.900 0.047 0.000 1.248 922 G CA -0.752 44.420 45.100 0.119 0.000 1.033 922 G HN 0.318 nan 8.290 nan 0.000 0.502 923 D N 0.014 120.442 120.400 0.046 0.000 2.419 923 D HA 0.636 5.275 4.640 -0.002 0.000 0.236 923 D C 1.884 178.148 176.300 -0.061 0.000 1.165 923 D CA 1.800 55.810 54.000 0.017 0.000 0.882 923 D CB 0.069 40.907 40.800 0.063 0.000 1.201 923 D HN 1.858 nan 8.370 nan 0.000 0.443 924 K N -0.388 119.928 120.400 -0.140 0.000 2.218 924 K HA -0.116 4.202 4.320 -0.002 0.000 0.205 924 K C 1.816 178.261 176.600 -0.259 0.000 1.046 924 K CA 2.120 58.253 56.287 -0.257 0.000 0.933 924 K CB -0.891 31.422 32.500 -0.312 0.000 0.728 924 K HN 0.698 nan 8.250 nan 0.000 0.454 925 Y N 1.403 121.683 120.300 -0.034 0.000 2.153 925 Y HA -0.057 4.492 4.550 -0.002 0.000 0.289 925 Y C 2.901 178.785 175.900 -0.027 0.000 1.119 925 Y CA 1.476 59.560 58.100 -0.025 0.000 1.116 925 Y CB -0.306 38.148 38.460 -0.010 0.000 1.004 925 Y HN 0.349 nan 8.280 nan 0.000 0.501 926 S N 0.472 116.263 115.700 0.152 0.000 2.720 926 S HA -0.001 4.468 4.470 -0.002 0.000 0.222 926 S C 1.742 176.376 174.600 0.057 0.000 0.958 926 S CA 0.182 58.437 58.200 0.092 0.000 0.943 926 S CB -0.286 62.965 63.200 0.086 0.000 0.779 926 S HN 0.385 nan 8.310 nan 0.000 0.526 927 R N 1.491 121.988 120.500 -0.004 0.000 2.055 927 R HA 0.108 4.447 4.340 -0.002 0.000 0.221 927 R C 2.293 178.551 176.300 -0.069 0.000 1.154 927 R CA 1.121 57.180 56.100 -0.068 0.000 0.975 927 R CB -0.331 29.800 30.300 -0.283 0.000 0.869 927 R HN 0.512 nan 8.270 nan 0.000 0.437 928 E N -0.145 120.004 120.200 -0.086 0.000 2.153 928 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 928 E C 1.764 178.339 176.600 -0.042 0.000 0.988 928 E CA 1.408 57.758 56.400 -0.084 0.000 0.811 928 E CB 0.016 29.680 29.700 -0.059 0.000 0.746 928 E HN 0.270 nan 8.360 nan 0.000 0.466 929 S N 0.236 115.937 115.700 0.001 0.000 2.355 929 S HA -0.135 4.334 4.470 -0.002 0.000 0.222 929 S C 1.785 176.418 174.600 0.054 0.000 1.031 929 S CA 1.266 59.481 58.200 0.024 0.000 0.993 929 S CB -0.262 62.959 63.200 0.035 0.000 0.859 929 S HN 0.290 nan 8.310 nan 0.000 0.453 930 N N 1.420 120.182 118.700 0.104 0.000 2.223 930 N HA 0.024 4.763 4.740 -0.002 0.000 0.185 930 N C 1.748 177.443 175.510 0.309 0.000 1.016 930 N CA 1.236 54.426 53.050 0.233 0.000 0.863 930 N CB -0.452 38.239 38.487 0.340 0.000 0.983 930 N HN 0.501 nan 8.380 nan 0.000 0.429 931 I N 0.863 121.433 120.570 0.001 0.000 2.202 931 I HA -0.211 3.958 4.170 -0.002 0.000 0.242 931 I C 2.050 178.163 176.117 -0.007 0.000 1.091 931 I CA 0.862 61.968 61.300 -0.324 0.000 1.368 931 I CB -0.163 37.538 38.000 -0.499 0.000 1.058 931 I HN 0.042 nan 8.210 nan 0.000 0.410 932 I N 0.497 121.070 120.570 0.005 0.000 2.163 932 I HA -0.296 3.873 4.170 -0.002 0.000 0.243 932 I C 2.575 178.753 176.117 0.102 0.000 1.085 932 I CA 1.535 62.880 61.300 0.076 0.000 1.347 932 I CB -0.390 37.625 38.000 0.026 0.000 1.044 932 I HN 0.193 nan 8.210 nan 0.000 0.408 933 R N 0.627 121.159 120.500 0.054 0.000 2.193 933 R HA 0.057 4.396 4.340 -0.002 0.000 0.213 933 R C 1.174 177.445 176.300 -0.050 0.000 1.055 933 R CA 0.720 56.813 56.100 -0.011 0.000 0.995 933 R CB -0.118 30.195 30.300 0.022 0.000 0.893 933 R HN 0.509 nan 8.270 nan 0.000 0.459 934 G N 1.727 110.614 108.800 0.144 0.000 2.248 934 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.263 934 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.263 934 G C -0.123 174.939 174.900 0.270 0.000 1.082 934 G CA -0.291 44.992 45.100 0.306 0.000 0.863 934 G HN 0.233 nan 8.290 nan 0.000 0.495 935 I N 0.829 121.584 120.570 0.308 0.000 2.359 935 I HA 0.607 4.775 4.170 -0.002 0.000 0.284 935 I C 0.347 176.471 176.117 0.012 0.000 1.018 935 I CA -1.066 60.267 61.300 0.054 0.000 1.173 935 I CB 0.546 38.571 38.000 0.041 0.000 1.326 935 I HN 0.246 nan 8.210 nan 0.000 0.462 936 F N 3.677 123.438 119.950 -0.315 0.000 2.620 936 F HA 0.836 5.362 4.527 -0.002 0.000 0.320 936 F C -0.498 175.064 175.800 -0.397 0.000 1.069 936 F CA -1.203 56.406 58.000 -0.652 0.000 0.953 936 F CB 1.775 39.981 39.000 -1.324 0.000 1.322 936 F HN 0.207 nan 8.300 nan 0.000 0.479 937 S N 1.397 116.991 115.700 -0.177 0.000 2.575 937 S HA 0.636 5.105 4.470 -0.002 0.000 0.278 937 S C -1.104 173.350 174.600 -0.244 0.000 1.139 937 S CA -0.701 57.398 58.200 -0.167 0.000 0.954 937 S CB 1.108 64.239 63.200 -0.115 0.000 1.054 937 S HN 0.822 nan 8.310 nan 0.000 0.483 938 L N 3.943 125.066 121.223 -0.167 0.000 3.141 938 L HA 0.429 4.768 4.340 -0.002 0.000 0.263 938 L C -0.021 176.914 176.870 0.108 0.000 1.312 938 L CA -0.238 54.471 54.840 -0.218 0.000 1.012 938 L CB 0.357 42.334 42.059 -0.137 0.000 1.408 938 L HN 0.539 nan 8.230 nan 0.000 0.559 939 D N 0.547 121.014 120.400 0.111 0.000 2.348 939 D HA -0.014 4.625 4.640 -0.002 0.000 0.211 939 D C 0.696 177.068 176.300 0.120 0.000 0.998 939 D CA 0.803 54.861 54.000 0.096 0.000 0.873 939 D CB 0.496 41.322 40.800 0.045 0.000 0.925 939 D HN 0.404 nan 8.370 nan 0.000 0.524 940 E N 0.247 120.574 120.200 0.212 0.000 3.105 940 E HA 0.210 4.559 4.350 -0.002 0.000 0.219 940 E C -0.044 176.528 176.600 -0.046 0.000 1.064 940 E CA -0.191 56.258 56.400 0.082 0.000 1.342 940 E CB 0.466 30.218 29.700 0.086 0.000 1.295 940 E HN 0.121 nan 8.360 nan 0.000 0.438 941 M N 1.509 121.093 119.600 -0.026 0.000 3.237 941 M HA 0.108 4.587 4.480 -0.002 0.000 0.266 941 M C 0.808 177.022 176.300 -0.145 0.000 1.456 941 M CA 0.096 55.325 55.300 -0.118 0.000 1.593 941 M CB 0.037 32.612 32.600 -0.043 0.000 1.129 941 M HN -0.022 nan 8.290 nan 0.000 0.547 942 K N 0.678 120.976 120.400 -0.169 0.000 2.002 942 K HA -0.092 4.227 4.320 -0.002 0.000 0.209 942 K C 1.837 178.287 176.600 -0.250 0.000 1.048 942 K CA 1.488 57.666 56.287 -0.182 0.000 0.930 942 K CB -0.312 32.102 32.500 -0.143 0.000 0.714 942 K HN 0.631 nan 8.250 nan 0.000 0.438 943 C N 0.802 119.980 119.300 -0.202 0.000 2.336 943 C HA -0.180 4.279 4.460 -0.002 0.000 0.272 943 C C 0.989 175.835 174.990 -0.241 0.000 1.160 943 C CA 0.427 59.337 59.018 -0.180 0.000 1.783 943 C CB -0.874 26.777 27.740 -0.149 0.000 2.050 943 C HN 0.330 nan 8.230 nan 0.000 0.443 944 L N 1.384 122.483 121.223 -0.206 0.000 2.410 944 L HA 0.089 4.428 4.340 -0.002 0.000 0.273 944 L C 1.389 178.129 176.870 -0.217 0.000 1.144 944 L CA 0.059 54.813 54.840 -0.143 0.000 0.863 944 L CB 0.163 42.162 42.059 -0.101 0.000 1.140 944 L HN 0.488 nan 8.230 nan 0.000 0.463 945 H N 0.303 119.346 119.070 -0.045 0.000 2.486 945 H HA 0.021 4.576 4.556 -0.002 0.000 0.287 945 H C 0.123 175.431 175.328 -0.034 0.000 1.010 945 H CA 0.065 56.091 56.048 -0.037 0.000 1.324 945 H CB 0.555 30.298 29.762 -0.031 0.000 1.446 945 H HN 0.594 nan 8.280 nan 0.000 0.537 946 D N 1.412 121.865 120.400 0.089 0.000 2.358 946 D HA -0.006 4.633 4.640 -0.002 0.000 0.258 946 D C 1.100 177.405 176.300 0.008 0.000 1.223 946 D CA 0.024 54.050 54.000 0.044 0.000 0.886 946 D CB 0.624 41.456 40.800 0.054 0.000 1.120 946 D HN 0.169 nan 8.370 nan 0.000 0.482 947 R N 1.856 122.351 120.500 -0.009 0.000 2.115 947 R HA -0.112 4.227 4.340 -0.002 0.000 0.230 947 R C 2.190 178.482 176.300 -0.013 0.000 1.111 947 R CA 1.221 57.307 56.100 -0.024 0.000 0.976 947 R CB -0.142 30.130 30.300 -0.046 0.000 0.870 947 R HN 0.512 nan 8.270 nan 0.000 0.445 948 S N 1.149 116.850 115.700 0.002 0.000 2.356 948 S HA -0.136 4.333 4.470 -0.002 0.000 0.223 948 S C 1.956 176.572 174.600 0.028 0.000 1.032 948 S CA 0.898 59.114 58.200 0.027 0.000 1.005 948 S CB -0.322 62.914 63.200 0.060 0.000 0.867 948 S HN 0.058 nan 8.310 nan 0.000 0.449 949 L N 1.731 122.965 121.223 0.018 0.000 2.042 949 L HA 0.056 4.395 4.340 -0.002 0.000 0.210 949 L C 2.491 179.340 176.870 -0.035 0.000 1.076 949 L CA 1.304 56.133 54.840 -0.019 0.000 0.749 949 L CB -0.927 41.115 42.059 -0.028 0.000 0.893 949 L HN 0.390 nan 8.230 nan 0.000 0.432 950 I N -1.065 119.491 120.570 -0.022 0.000 2.226 950 I HA -0.319 3.850 4.170 -0.002 0.000 0.245 950 I C 2.572 178.695 176.117 0.010 0.000 1.100 950 I CA 1.167 62.458 61.300 -0.014 0.000 1.374 950 I CB -0.581 37.410 38.000 -0.015 0.000 1.057 950 I HN 0.236 nan 8.210 nan 0.000 0.413 951 A N 0.714 123.547 122.820 0.022 0.000 1.877 951 A HA -0.240 4.079 4.320 -0.002 0.000 0.216 951 A C 2.192 179.822 177.584 0.076 0.000 1.186 951 A CA 1.874 53.949 52.037 0.065 0.000 0.620 951 A CB -0.610 18.430 19.000 0.066 0.000 0.822 951 A HN 0.442 nan 8.150 nan 0.000 0.443 952 E N -0.285 119.937 120.200 0.037 0.000 2.031 952 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 952 E C 2.295 178.874 176.600 -0.035 0.000 0.994 952 E CA 1.103 57.517 56.400 0.024 0.000 0.800 952 E CB -0.324 29.347 29.700 -0.048 0.000 0.752 952 E HN 0.598 nan 8.360 nan 0.000 0.447 953 A N 0.689 123.457 122.820 -0.087 0.000 2.019 953 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 953 A C 2.295 179.841 177.584 -0.062 0.000 1.164 953 A CA 1.751 53.713 52.037 -0.125 0.000 0.644 953 A CB -0.761 18.182 19.000 -0.095 0.000 0.805 953 A HN 0.185 nan 8.150 nan 0.000 0.449 954 T N -0.271 114.281 114.554 -0.003 0.000 2.737 954 T HA -0.144 4.205 4.350 -0.002 0.000 0.265 954 T C 1.683 176.392 174.700 0.014 0.000 1.038 954 T CA 1.674 63.791 62.100 0.027 0.000 1.144 954 T CB -0.403 68.504 68.868 0.066 0.000 0.866 954 T HN 0.731 nan 8.240 nan 0.000 0.434 955 D N 0.623 121.043 120.400 0.034 0.000 2.104 955 D HA -0.121 4.518 4.640 -0.002 0.000 0.194 955 D C 2.025 178.317 176.300 -0.014 0.000 0.994 955 D CA 0.864 54.902 54.000 0.063 0.000 0.830 955 D CB -0.299 40.597 40.800 0.159 0.000 0.959 955 D HN 0.150 nan 8.370 nan 0.000 0.452 956 L N 0.379 121.463 121.223 -0.232 0.000 1.994 956 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 956 L C 2.186 178.934 176.870 -0.203 0.000 1.071 956 L CA 1.592 56.169 54.840 -0.438 0.000 0.745 956 L CB -0.741 40.787 42.059 -0.885 0.000 0.892 956 L HN 0.262 nan 8.230 nan 0.000 0.431 957 I N -0.478 120.001 120.570 -0.152 0.000 2.179 957 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 957 I C 2.530 178.512 176.117 -0.227 0.000 1.088 957 I CA 1.487 62.694 61.300 -0.155 0.000 1.357 957 I CB -0.513 37.437 38.000 -0.083 0.000 1.051 957 I HN 0.459 nan 8.210 nan 0.000 0.409 958 S N 0.151 115.754 115.700 -0.162 0.000 2.419 958 S HA -0.229 4.240 4.470 -0.002 0.000 0.233 958 S C 1.865 176.419 174.600 -0.076 0.000 1.016 958 S CA 0.945 59.054 58.200 -0.152 0.000 0.974 958 S CB -0.453 62.819 63.200 0.120 0.000 0.786 958 S HN 0.503 nan 8.310 nan 0.000 0.492 959 Q N 0.643 120.419 119.800 -0.040 0.000 2.016 959 Q HA 0.056 4.395 4.340 -0.002 0.000 0.200 959 Q C 2.351 178.331 176.000 -0.033 0.000 0.978 959 Q CA 1.632 57.435 55.803 -0.000 0.000 0.833 959 Q CB -0.327 28.428 28.738 0.029 0.000 0.895 959 Q HN 0.598 nan 8.270 nan 0.000 0.427 960 M N 0.484 120.021 119.600 -0.104 0.000 2.149 960 M HA -0.146 4.333 4.480 -0.002 0.000 0.261 960 M C 1.925 178.149 176.300 -0.127 0.000 1.064 960 M CA 1.312 56.533 55.300 -0.132 0.000 1.102 960 M CB -0.229 32.220 32.600 -0.251 0.000 1.369 960 M HN 0.293 nan 8.290 nan 0.000 0.408 961 I N -2.585 117.834 120.570 -0.251 0.000 3.884 961 I HA 0.209 4.378 4.170 -0.002 0.000 0.330 961 I C 0.200 176.350 176.117 0.055 0.000 1.451 961 I CA -0.550 60.555 61.300 -0.325 0.000 1.165 961 I CB -0.398 37.170 38.000 -0.721 0.000 1.097 961 I HN -0.034 nan 8.210 nan 0.000 0.404 962 D N 1.927 122.399 120.400 0.120 0.000 2.443 962 D HA -0.130 4.509 4.640 -0.002 0.000 0.239 962 D C 0.903 177.401 176.300 0.330 0.000 1.136 962 D CA 0.326 54.467 54.000 0.235 0.000 0.879 962 D CB 0.620 41.516 40.800 0.160 0.000 1.195 962 D HN 0.377 nan 8.370 nan 0.000 0.443 963 H N 2.529 121.752 119.070 0.256 0.000 2.489 963 H HA -0.126 4.429 4.556 -0.002 0.000 0.293 963 H C -0.237 175.135 175.328 0.073 0.000 1.066 963 H CA 0.670 56.821 56.048 0.171 0.000 1.305 963 H CB 0.548 30.411 29.762 0.167 0.000 1.386 963 H HN 0.365 nan 8.280 nan 0.000 0.551 964 D N 0.125 120.586 120.400 0.101 0.000 2.317 964 D HA 0.097 4.736 4.640 -0.002 0.000 0.234 964 D C -1.750 174.551 176.300 0.002 0.000 1.112 964 D CA -2.467 51.545 54.000 0.021 0.000 0.840 964 D CB 1.739 42.580 40.800 0.069 0.000 1.078 964 D HN 0.086 nan 8.370 nan 0.000 0.486 965 P HA -0.070 nan 4.420 nan 0.000 0.218 965 P C 1.417 178.712 177.300 -0.008 0.000 1.148 965 P CA 0.868 63.944 63.100 -0.039 0.000 0.822 965 P CB 0.276 31.924 31.700 -0.087 0.000 0.784 966 L N -1.065 120.154 121.223 -0.006 0.000 2.313 966 L HA -0.030 4.308 4.340 -0.002 0.000 0.214 966 L C 2.128 179.014 176.870 0.027 0.000 1.119 966 L CA 1.130 55.974 54.840 0.006 0.000 0.809 966 L CB -0.613 41.446 42.059 -0.000 0.000 0.933 966 L HN -0.057 nan 8.230 nan 0.000 0.449 967 K N 0.319 120.742 120.400 0.039 0.000 2.365 967 K HA 0.047 4.366 4.320 -0.002 0.000 0.197 967 K C 0.443 177.079 176.600 0.060 0.000 1.042 967 K CA 0.118 56.437 56.287 0.054 0.000 0.987 967 K CB 0.180 32.721 32.500 0.067 0.000 0.779 967 K HN 0.271 nan 8.250 nan 0.000 0.484 968 R N 2.465 122.999 120.500 0.057 0.000 2.442 968 R HA 0.079 4.418 4.340 -0.002 0.000 0.291 968 R C -2.278 174.057 176.300 0.058 0.000 1.069 968 R CA -1.444 54.690 56.100 0.057 0.000 1.022 968 R CB 0.090 30.428 30.300 0.064 0.000 0.976 968 R HN 0.041 nan 8.270 nan 0.000 0.443 969 P HA -0.026 nan 4.420 nan 0.000 0.272 969 P C -0.155 177.192 177.300 0.078 0.000 1.230 969 P CA -0.293 62.856 63.100 0.081 0.000 0.788 969 P CB 0.606 32.366 31.700 0.099 0.000 0.949 970 T N -2.194 112.417 114.554 0.095 0.000 2.788 970 T HA 0.327 4.676 4.350 -0.002 0.000 0.287 970 T C 1.550 176.307 174.700 0.095 0.000 1.007 970 T CA 0.019 62.183 62.100 0.106 0.000 1.005 970 T CB 0.264 69.196 68.868 0.108 0.000 1.012 970 T HN 0.412 nan 8.240 nan 0.000 0.530 971 A N 1.127 124.004 122.820 0.094 0.000 1.940 971 A HA -0.064 4.255 4.320 -0.002 0.000 0.219 971 A C 2.291 179.894 177.584 0.033 0.000 1.176 971 A CA 1.989 54.031 52.037 0.007 0.000 0.631 971 A CB -0.965 17.953 19.000 -0.136 0.000 0.814 971 A HN 0.846 nan 8.150 nan 0.000 0.446 972 M N -0.409 119.228 119.600 0.062 0.000 2.156 972 M HA -0.025 4.454 4.480 -0.002 0.000 0.264 972 M C 1.973 178.344 176.300 0.118 0.000 1.067 972 M CA 1.991 57.337 55.300 0.076 0.000 1.131 972 M CB -0.308 32.341 32.600 0.082 0.000 1.368 972 M HN 0.429 nan 8.290 nan 0.000 0.416 973 K N -0.749 119.733 120.400 0.137 0.000 2.147 973 K HA -0.125 4.194 4.320 -0.002 0.000 0.205 973 K C 1.546 178.269 176.600 0.205 0.000 1.049 973 K CA 1.462 57.855 56.287 0.176 0.000 0.936 973 K CB -0.106 32.497 32.500 0.171 0.000 0.722 973 K HN 0.249 nan 8.250 nan 0.000 0.446 974 V N 1.666 121.687 119.914 0.178 0.000 2.343 974 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 974 V C 2.245 178.549 176.094 0.350 0.000 1.051 974 V CA 1.657 64.100 62.300 0.240 0.000 1.036 974 V CB -0.357 31.557 31.823 0.151 0.000 0.654 974 V HN 0.337 nan 8.190 nan 0.000 0.451 975 L N -0.564 120.764 121.223 0.174 0.000 2.191 975 L HA -0.122 4.217 4.340 -0.002 0.000 0.212 975 L C 2.605 179.624 176.870 0.248 0.000 1.103 975 L CA 1.344 56.215 54.840 0.053 0.000 0.769 975 L CB -0.504 41.538 42.059 -0.030 0.000 0.908 975 L HN 0.245 nan 8.230 nan 0.000 0.438 976 R N -1.617 119.049 120.500 0.277 0.000 2.276 976 R HA -0.016 4.323 4.340 -0.002 0.000 0.203 976 R C 0.741 177.229 176.300 0.313 0.000 1.017 976 R CA -0.084 56.213 56.100 0.328 0.000 1.010 976 R CB -0.305 30.153 30.300 0.264 0.000 0.900 976 R HN 0.333 nan 8.270 nan 0.000 0.469 977 H N 2.590 121.757 119.070 0.162 0.000 2.972 977 H HA 0.002 4.557 4.556 -0.002 0.000 0.343 977 H C -1.467 173.470 175.328 -0.651 0.000 1.054 977 H CA -1.111 54.825 56.048 -0.187 0.000 1.412 977 H CB 1.405 31.107 29.762 -0.100 0.000 1.385 977 H HN -0.104 nan 8.280 nan 0.000 0.600 978 P HA -0.174 nan 4.420 nan 0.000 0.223 978 P C 1.775 178.543 177.300 -0.888 0.000 1.144 978 P CA 0.448 62.275 63.100 -2.121 0.000 0.783 978 P CB 0.197 30.567 31.700 -2.217 0.000 0.771 979 L N -0.671 120.297 121.223 -0.425 0.000 2.081 979 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 979 L C 1.934 178.557 176.870 -0.412 0.000 1.080 979 L CA 1.990 56.569 54.840 -0.436 0.000 0.754 979 L CB -1.384 40.287 42.059 -0.647 0.000 0.893 979 L HN -0.183 nan 8.230 nan 0.000 0.433 980 F N -2.210 117.722 119.950 -0.029 0.000 2.780 980 F HA 0.049 4.575 4.527 -0.002 0.000 0.299 980 F C 0.611 176.534 175.800 0.205 0.000 1.146 980 F CA -0.764 57.280 58.000 0.074 0.000 1.428 980 F CB -0.696 38.366 39.000 0.104 0.000 1.115 980 F HN -0.002 nan 8.300 nan 0.000 0.583 981 W N 3.312 124.650 121.300 0.063 0.000 2.170 981 W HA 0.253 4.912 4.660 -0.002 0.000 0.336 981 W C -1.802 174.705 176.519 -0.020 0.000 1.283 981 W CA -2.849 54.499 57.345 0.004 0.000 1.224 981 W CB -0.728 28.692 29.460 -0.067 0.000 1.132 981 W HN -0.160 nan 8.180 nan 0.000 0.571 982 P HA 0.157 nan 4.420 nan 0.000 0.276 982 P C 0.280 177.578 177.300 -0.002 0.000 1.261 982 P CA -0.173 62.971 63.100 0.073 0.000 0.800 982 P CB 1.205 32.926 31.700 0.035 0.000 1.066 983 K N 0.168 120.520 120.400 -0.080 0.000 2.211 983 K HA -0.083 4.236 4.320 -0.002 0.000 0.203 983 K C 2.132 178.578 176.600 -0.257 0.000 1.050 983 K CA 1.781 57.880 56.287 -0.314 0.000 0.945 983 K CB -0.342 32.062 32.500 -0.160 0.000 0.732 983 K HN 0.519 nan 8.250 nan 0.000 0.451 984 S N 1.439 117.090 115.700 -0.081 0.000 2.368 984 S HA -0.187 4.282 4.470 -0.002 0.000 0.224 984 S C 2.039 176.629 174.600 -0.017 0.000 1.029 984 S CA 1.148 59.329 58.200 -0.032 0.000 0.988 984 S CB -0.133 63.062 63.200 -0.008 0.000 0.838 984 S HN 0.241 nan 8.310 nan 0.000 0.462 985 K N 1.436 121.826 120.400 -0.017 0.000 2.057 985 K HA -0.044 4.275 4.320 -0.002 0.000 0.206 985 K C 2.180 178.850 176.600 0.117 0.000 1.050 985 K CA 1.207 57.507 56.287 0.022 0.000 0.935 985 K CB -0.126 32.273 32.500 -0.169 0.000 0.715 985 K HN 0.365 nan 8.250 nan 0.000 0.439 986 K N 0.416 120.869 120.400 0.088 0.000 2.057 986 K HA -0.147 4.172 4.320 -0.002 0.000 0.206 986 K C 2.095 178.795 176.600 0.167 0.000 1.050 986 K CA 1.171 57.566 56.287 0.180 0.000 0.935 986 K CB -0.219 32.208 32.500 -0.121 0.000 0.715 986 K HN 0.077 nan 8.250 nan 0.000 0.439 987 L N 1.967 123.195 121.223 0.008 0.000 1.994 987 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 987 L C 2.200 179.071 176.870 0.001 0.000 1.071 987 L CA 1.949 56.873 54.840 0.141 0.000 0.745 987 L CB -0.626 41.515 42.059 0.137 0.000 0.892 987 L HN 0.087 nan 8.230 nan 0.000 0.431 988 E N -0.828 119.356 120.200 -0.026 0.000 2.097 988 E HA -0.317 4.032 4.350 -0.002 0.000 0.196 988 E C 2.073 178.567 176.600 -0.177 0.000 1.000 988 E CA 1.767 58.132 56.400 -0.059 0.000 0.804 988 E CB -0.629 29.149 29.700 0.130 0.000 0.740 988 E HN 0.503 nan 8.360 nan 0.000 0.454 989 F N 0.523 120.222 119.950 -0.419 0.000 2.091 989 F HA -0.190 4.336 4.527 -0.002 0.000 0.299 989 F C 1.845 177.446 175.800 -0.331 0.000 1.103 989 F CA 1.668 59.221 58.000 -0.744 0.000 1.228 989 F CB -0.326 38.442 39.000 -0.386 0.000 0.984 989 F HN 0.048 nan 8.300 nan 0.000 0.477 990 L N -0.426 120.732 121.223 -0.109 0.000 2.093 990 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 990 L C 2.477 179.204 176.870 -0.238 0.000 1.085 990 L CA 0.982 55.733 54.840 -0.149 0.000 0.755 990 L CB -0.767 41.320 42.059 0.046 0.000 0.904 990 L HN 0.241 nan 8.230 nan 0.000 0.435 991 L N -0.535 120.550 121.223 -0.230 0.000 2.017 991 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 991 L C 2.775 179.512 176.870 -0.222 0.000 1.073 991 L CA 1.119 55.821 54.840 -0.229 0.000 0.745 991 L CB -0.577 41.297 42.059 -0.308 0.000 0.894 991 L HN 0.195 nan 8.230 nan 0.000 0.432 992 K N 0.029 120.265 120.400 -0.272 0.000 2.057 992 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 992 K C 2.107 178.532 176.600 -0.291 0.000 1.049 992 K CA 1.095 57.235 56.287 -0.245 0.000 0.931 992 K CB -0.589 31.748 32.500 -0.272 0.000 0.714 992 K HN 0.176 nan 8.250 nan 0.000 0.440 993 V N 1.171 120.825 119.914 -0.434 0.000 2.407 993 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 993 V C 2.621 178.525 176.094 -0.317 0.000 1.055 993 V CA 1.962 64.022 62.300 -0.400 0.000 1.049 993 V CB -0.467 31.058 31.823 -0.498 0.000 0.662 993 V HN 0.363 nan 8.190 nan 0.000 0.455 994 S N -0.034 115.496 115.700 -0.283 0.000 2.356 994 S HA -0.225 4.244 4.470 -0.002 0.000 0.223 994 S C 1.719 176.196 174.600 -0.205 0.000 1.032 994 S CA 1.868 59.920 58.200 -0.247 0.000 1.005 994 S CB -0.422 62.663 63.200 -0.191 0.000 0.867 994 S HN 0.655 nan 8.310 nan 0.000 0.449 995 D N 0.577 120.874 120.400 -0.172 0.000 2.219 995 D HA -0.039 4.600 4.640 -0.002 0.000 0.205 995 D C 2.077 178.301 176.300 -0.127 0.000 0.970 995 D CA 0.644 54.562 54.000 -0.137 0.000 0.851 995 D CB -0.323 40.411 40.800 -0.110 0.000 0.943 995 D HN 0.303 nan 8.370 nan 0.000 0.488 996 R N 0.795 121.208 120.500 -0.145 0.000 2.075 996 R HA 0.041 4.380 4.340 -0.002 0.000 0.232 996 R C 2.014 178.232 176.300 -0.136 0.000 1.126 996 R CA 0.844 56.872 56.100 -0.120 0.000 0.963 996 R CB -0.682 29.549 30.300 -0.115 0.000 0.858 996 R HN 0.159 nan 8.270 nan 0.000 0.435 997 L N 0.803 121.901 121.223 -0.209 0.000 2.465 997 L HA -0.009 4.330 4.340 -0.002 0.000 0.224 997 L C 1.690 178.460 176.870 -0.166 0.000 1.145 997 L CA 0.597 55.296 54.840 -0.235 0.000 0.834 997 L CB -0.325 41.490 42.059 -0.406 0.000 0.944 997 L HN 0.211 nan 8.230 nan 0.000 0.451 998 E N 0.350 120.466 120.200 -0.139 0.000 2.274 998 E HA -0.084 4.265 4.350 -0.002 0.000 0.194 998 E C 2.172 178.724 176.600 -0.080 0.000 0.996 998 E CA 0.906 57.242 56.400 -0.107 0.000 0.840 998 E CB 0.144 29.783 29.700 -0.102 0.000 0.772 998 E HN 0.555 nan 8.360 nan 0.000 0.491 999 I N 1.024 121.552 120.570 -0.072 0.000 2.500 999 I HA -0.115 4.053 4.170 -0.002 0.000 0.252 999 I C 0.936 177.027 176.117 -0.043 0.000 1.142 999 I CA 0.467 61.737 61.300 -0.050 0.000 1.451 999 I CB 0.003 37.978 38.000 -0.040 0.000 1.093 999 I HN -0.170 nan 8.210 nan 0.000 0.430 1000 E N 2.214 122.384 120.200 -0.051 0.000 2.415 1000 E HA -0.044 4.305 4.350 -0.002 0.000 0.262 1000 E C -0.173 176.405 176.600 -0.036 0.000 1.038 1000 E CA 0.037 56.415 56.400 -0.038 0.000 0.921 1000 E CB 0.149 29.824 29.700 -0.042 0.000 0.950 1000 E HN 0.076 nan 8.360 nan 0.000 0.438 1001 N N 1.012 119.698 118.700 -0.024 0.000 2.470 1001 N HA 0.044 4.783 4.740 -0.002 0.000 0.268 1001 N C 0.695 176.191 175.510 -0.024 0.000 1.136 1001 N CA 0.352 53.390 53.050 -0.021 0.000 0.961 1001 N CB 0.754 39.233 38.487 -0.013 0.000 1.067 1001 N HN 0.485 nan 8.380 nan 0.000 0.468 1002 R N 2.413 122.897 120.500 -0.027 0.000 2.128 1002 R HA 0.061 4.400 4.340 -0.002 0.000 0.211 1002 R C 1.947 178.234 176.300 -0.021 0.000 1.067 1002 R CA 1.705 57.786 56.100 -0.031 0.000 1.010 1002 R CB -1.940 28.340 30.300 -0.033 0.000 0.922 1002 R HN 0.764 nan 8.270 nan 0.000 0.457 1003 D N 1.808 122.201 120.400 -0.012 0.000 2.177 1003 D HA -0.104 4.535 4.640 -0.002 0.000 0.189 1003 D C -0.955 175.342 176.300 -0.005 0.000 1.002 1003 D CA 1.552 55.550 54.000 -0.004 0.000 0.845 1003 D CB -1.591 39.208 40.800 -0.002 0.000 0.960 1003 D HN 0.538 nan 8.370 nan 0.000 0.447 1004 P HA 0.402 nan 4.420 nan 0.000 0.303 1004 P C -2.900 174.394 177.300 -0.009 0.000 1.370 1004 P CA -1.694 61.403 63.100 -0.006 0.000 0.854 1004 P CB 1.429 33.128 31.700 -0.002 0.000 0.946 1005 P HA -0.031 nan 4.420 nan 0.000 0.265 1005 P C 0.334 177.632 177.300 -0.002 0.000 1.193 1005 P CA 0.297 63.388 63.100 -0.015 0.000 0.765 1005 P CB 0.475 32.164 31.700 -0.019 0.000 0.823 1006 S N 1.934 117.635 115.700 0.000 0.000 2.608 1006 S HA 0.296 4.765 4.470 -0.002 0.000 0.261 1006 S C 1.654 176.267 174.600 0.021 0.000 1.314 1006 S CA 0.005 58.210 58.200 0.009 0.000 0.992 1006 S CB 0.362 63.567 63.200 0.007 0.000 0.935 1006 S HN 0.519 nan 8.310 nan 0.000 0.564 1007 A N 0.874 123.707 122.820 0.022 0.000 1.917 1007 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 1007 A C 2.088 179.699 177.584 0.046 0.000 1.182 1007 A CA 1.820 53.873 52.037 0.026 0.000 0.633 1007 A CB -1.116 17.895 19.000 0.020 0.000 0.819 1007 A HN 0.944 nan 8.150 nan 0.000 0.448 1008 L N -0.438 120.822 121.223 0.062 0.000 2.027 1008 L HA -0.075 4.264 4.340 -0.002 0.000 0.206 1008 L C 2.334 179.325 176.870 0.202 0.000 1.074 1008 L CA 1.692 56.603 54.840 0.119 0.000 0.745 1008 L CB -0.524 41.605 42.059 0.117 0.000 0.898 1008 L HN 0.402 nan 8.230 nan 0.000 0.433 1009 L N -1.315 119.986 121.223 0.130 0.000 2.079 1009 L HA -0.264 4.074 4.340 -0.002 0.000 0.210 1009 L C 2.558 179.515 176.870 0.145 0.000 1.081 1009 L CA 1.644 56.559 54.840 0.124 0.000 0.752 1009 L CB -0.445 41.627 42.059 0.021 0.000 0.896 1009 L HN 0.343 nan 8.230 nan 0.000 0.433 1010 M N -0.966 118.687 119.600 0.088 0.000 2.213 1010 M HA -0.186 4.293 4.480 -0.002 0.000 0.263 1010 M C 2.192 178.530 176.300 0.064 0.000 1.062 1010 M CA 1.422 56.760 55.300 0.063 0.000 1.105 1010 M CB -0.310 32.311 32.600 0.034 0.000 1.385 1010 M HN 0.094 nan 8.290 nan 0.000 0.417 1011 K N 0.042 120.477 120.400 0.059 0.000 2.097 1011 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 1011 K C 1.766 178.324 176.600 -0.070 0.000 1.050 1011 K CA 1.497 57.767 56.287 -0.028 0.000 0.938 1011 K CB -0.458 31.988 32.500 -0.090 0.000 0.718 1011 K HN 0.300 nan 8.250 nan 0.000 0.442 1012 F N 1.578 121.526 119.950 -0.003 0.000 2.128 1012 F HA -0.156 4.370 4.527 -0.002 0.000 0.295 1012 F C 2.268 178.079 175.800 0.018 0.000 1.100 1012 F CA 1.322 59.323 58.000 0.003 0.000 1.260 1012 F CB -0.384 38.608 39.000 -0.013 0.000 1.009 1012 F HN 0.064 nan 8.300 nan 0.000 0.476 1013 D N 0.036 120.559 120.400 0.204 0.000 2.149 1013 D HA -0.194 4.445 4.640 -0.002 0.000 0.198 1013 D C 2.176 178.536 176.300 0.099 0.000 0.990 1013 D CA 1.317 55.393 54.000 0.128 0.000 0.839 1013 D CB -0.199 40.650 40.800 0.081 0.000 0.948 1013 D HN 0.181 nan 8.370 nan 0.000 0.460 1014 A N -0.244 122.617 122.820 0.068 0.000 1.969 1014 A HA 0.052 4.371 4.320 -0.002 0.000 0.218 1014 A C 2.240 179.859 177.584 0.057 0.000 1.169 1014 A CA 1.647 53.712 52.037 0.047 0.000 0.635 1014 A CB -0.873 18.135 19.000 0.014 0.000 0.810 1014 A HN 0.326 nan 8.150 nan 0.000 0.445 1015 G N -1.139 107.693 108.800 0.054 0.000 2.848 1015 G HA2 0.112 4.071 3.960 -0.002 0.000 0.208 1015 G HA3 0.112 4.071 3.960 -0.002 0.000 0.208 1015 G C 1.409 176.414 174.900 0.176 0.000 1.152 1015 G CA 0.850 46.003 45.100 0.088 0.000 0.789 1015 G HN 0.447 nan 8.290 nan 0.000 0.531 1016 S N 0.890 116.685 115.700 0.158 0.000 2.382 1016 S HA -0.106 4.362 4.470 -0.002 0.000 0.228 1016 S C 1.976 176.683 174.600 0.179 0.000 1.027 1016 S CA 1.093 59.395 58.200 0.169 0.000 0.991 1016 S CB -0.148 63.150 63.200 0.163 0.000 0.823 1016 S HN 0.351 nan 8.310 nan 0.000 0.469 1017 D N 0.712 121.213 120.400 0.168 0.000 2.116 1017 D HA -0.119 4.520 4.640 -0.002 0.000 0.193 1017 D C 1.585 178.001 176.300 0.193 0.000 0.998 1017 D CA 0.980 55.077 54.000 0.162 0.000 0.836 1017 D CB -0.332 40.552 40.800 0.140 0.000 0.951 1017 D HN 0.380 nan 8.370 nan 0.000 0.449 1018 F N 1.189 121.181 119.950 0.071 0.000 2.102 1018 F HA -0.181 4.345 4.527 -0.001 0.000 0.298 1018 F C 2.193 178.050 175.800 0.095 0.000 1.105 1018 F CA 1.029 59.070 58.000 0.069 0.000 1.239 1018 F CB -0.224 38.807 39.000 0.052 0.000 0.991 1018 F HN -0.210 nan 8.300 nan 0.000 0.474 1019 V N 0.507 120.486 119.914 0.107 0.000 2.535 1019 V HA -0.077 4.042 4.120 -0.002 0.000 0.246 1019 V C 1.001 177.177 176.094 0.137 0.000 1.045 1019 V CA 1.196 63.522 62.300 0.044 0.000 1.058 1019 V CB -0.301 31.588 31.823 0.110 0.000 0.689 1019 V HN 0.163 nan 8.190 nan 0.000 0.461 1020 I N 0.882 121.555 120.570 0.171 0.000 2.697 1020 I HA 0.231 4.399 4.170 -0.002 0.000 0.279 1020 I C -1.926 174.299 176.117 0.181 0.000 1.171 1020 I CA -1.373 60.082 61.300 0.259 0.000 1.135 1020 I CB 1.440 39.622 38.000 0.303 0.000 1.445 1020 I HN 0.145 nan 8.210 nan 0.000 0.541 1021 P HA -0.130 nan 4.420 nan 0.000 0.220 1021 P C 1.616 178.963 177.300 0.078 0.000 1.148 1021 P CA 1.067 64.212 63.100 0.076 0.000 0.803 1021 P CB 0.148 31.863 31.700 0.026 0.000 0.782 1022 S N -1.322 114.433 115.700 0.092 0.000 2.447 1022 S HA 0.080 4.549 4.470 -0.002 0.000 0.233 1022 S C 1.866 176.523 174.600 0.094 0.000 1.006 1022 S CA 0.844 59.090 58.200 0.077 0.000 0.957 1022 S CB -1.646 61.596 63.200 0.071 0.000 0.773 1022 S HN 0.300 nan 8.310 nan 0.000 0.507 1023 G N 0.758 109.639 108.800 0.136 0.000 2.155 1023 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.257 1023 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.257 1023 G C -0.228 174.752 174.900 0.134 0.000 0.983 1023 G CA 0.333 45.516 45.100 0.138 0.000 0.676 1023 G HN 0.803 nan 8.290 nan 0.000 0.528 1024 D N -0.540 119.949 120.400 0.149 0.000 2.319 1024 D HA 0.346 4.985 4.640 -0.002 0.000 0.237 1024 D C 1.276 177.681 176.300 0.176 0.000 1.353 1024 D CA -0.399 53.645 54.000 0.074 0.000 0.992 1024 D CB -0.359 40.450 40.800 0.014 0.000 1.368 1024 D HN 0.258 nan 8.370 nan 0.000 0.564 1025 W N 2.579 124.036 121.300 0.262 0.000 2.678 1025 W HA 0.023 4.683 4.660 -0.001 0.000 0.256 1025 W C 0.499 177.299 176.519 0.469 0.000 1.280 1025 W CA 0.402 58.010 57.345 0.439 0.000 1.345 1025 W CB -1.126 28.527 29.460 0.322 0.000 1.118 1025 W HN 0.183 nan 8.180 nan 0.000 0.629 1026 T N 3.027 117.504 114.554 -0.128 0.000 2.665 1026 T HA -0.251 4.098 4.350 -0.002 0.000 0.268 1026 T C 2.540 177.324 174.700 0.140 0.000 1.035 1026 T CA 3.075 65.142 62.100 -0.056 0.000 1.151 1026 T CB -0.920 67.804 68.868 -0.239 0.000 0.862 1026 T HN 0.206 nan 8.240 nan 0.000 0.438 1027 V N 1.974 121.927 119.914 0.065 0.000 2.453 1027 V HA -0.200 3.919 4.120 -0.002 0.000 0.252 1027 V C 2.353 178.420 176.094 -0.044 0.000 1.068 1027 V CA 1.986 64.294 62.300 0.013 0.000 1.070 1027 V CB -0.624 31.194 31.823 -0.008 0.000 0.664 1027 V HN 0.270 nan 8.190 nan 0.000 0.461 1028 K N -0.833 119.517 120.400 -0.083 0.000 2.432 1028 K HA 0.166 4.485 4.320 -0.002 0.000 0.196 1028 K C -0.023 176.205 176.600 -0.620 0.000 1.038 1028 K CA 0.265 56.299 56.287 -0.422 0.000 0.986 1028 K CB -0.086 31.995 32.500 -0.699 0.000 0.782 1028 K HN 0.654 nan 8.250 nan 0.000 0.485 1029 F N 0.746 120.620 119.950 -0.126 0.000 2.541 1029 F HA 0.245 4.771 4.527 -0.002 0.000 0.331 1029 F C 1.092 176.843 175.800 -0.081 0.000 1.057 1029 F CA -0.879 56.979 58.000 -0.237 0.000 0.975 1029 F CB 0.432 39.175 39.000 -0.428 0.000 1.246 1029 F HN -0.082 nan 8.300 nan 0.000 0.484 1030 D N 0.297 120.803 120.400 0.177 0.000 2.361 1030 D HA 0.410 5.049 4.640 -0.002 0.000 0.239 1030 D C 1.070 177.492 176.300 0.203 0.000 1.200 1030 D CA 0.263 54.358 54.000 0.159 0.000 0.915 1030 D CB 0.363 41.263 40.800 0.166 0.000 1.170 1030 D HN 0.769 nan 8.370 nan 0.000 0.444 1031 K N -0.623 119.851 120.400 0.124 0.000 2.032 1031 K HA -0.132 4.187 4.320 -0.002 0.000 0.209 1031 K C 2.522 179.188 176.600 0.108 0.000 1.048 1031 K CA 2.658 59.004 56.287 0.099 0.000 0.927 1031 K CB -1.608 30.925 32.500 0.054 0.000 0.712 1031 K HN 0.869 nan 8.250 nan 0.000 0.441 1032 T N -1.934 112.687 114.554 0.112 0.000 2.867 1032 T HA -0.072 4.277 4.350 -0.002 0.000 0.268 1032 T C 1.872 176.633 174.700 0.101 0.000 1.057 1032 T CA 1.250 63.399 62.100 0.082 0.000 1.136 1032 T CB -0.502 68.406 68.868 0.065 0.000 0.874 1032 T HN 0.429 nan 8.240 nan 0.000 0.466 1033 F N 2.691 122.662 119.950 0.036 0.000 2.120 1033 F HA -0.075 4.450 4.527 -0.002 0.000 0.300 1033 F C 2.945 178.725 175.800 -0.032 0.000 1.095 1033 F CA 2.527 60.542 58.000 0.025 0.000 1.249 1033 F CB -0.445 38.625 39.000 0.117 0.000 0.995 1033 F HN 0.252 nan 8.300 nan 0.000 0.480 1034 M N -0.026 119.678 119.600 0.173 0.000 2.334 1034 M HA 0.059 4.538 4.480 -0.002 0.000 0.266 1034 M C 1.905 178.145 176.300 -0.101 0.000 1.082 1034 M CA 2.171 57.474 55.300 0.005 0.000 1.141 1034 M CB -2.404 30.255 32.600 0.097 0.000 1.380 1034 M HN 0.420 nan 8.290 nan 0.000 0.440 1035 D N 1.782 122.153 120.400 -0.047 0.000 2.182 1035 D HA -0.228 4.410 4.640 -0.002 0.000 0.201 1035 D C 1.699 177.947 176.300 -0.087 0.000 0.986 1035 D CA 1.878 55.846 54.000 -0.053 0.000 0.847 1035 D CB -0.963 39.823 40.800 -0.023 0.000 0.942 1035 D HN 0.875 nan 8.370 nan 0.000 0.467 1036 N N 0.177 118.801 118.700 -0.127 0.000 2.333 1036 N HA 0.114 4.853 4.740 -0.002 0.000 0.178 1036 N C 2.117 177.519 175.510 -0.180 0.000 1.018 1036 N CA 2.158 55.123 53.050 -0.142 0.000 0.882 1036 N CB -0.487 37.912 38.487 -0.147 0.000 0.984 1036 N HN 0.597 nan 8.380 nan 0.000 0.434 1037 L N 0.497 121.554 121.223 -0.277 0.000 2.044 1037 L HA 0.177 4.516 4.340 -0.002 0.000 0.205 1037 L C 2.816 179.503 176.870 -0.305 0.000 1.075 1037 L CA 2.684 57.314 54.840 -0.350 0.000 0.747 1037 L CB -2.169 39.548 42.059 -0.570 0.000 0.903 1037 L HN 0.600 nan 8.230 nan 0.000 0.435 1038 E N 0.221 120.260 120.200 -0.270 0.000 2.347 1038 E HA -0.022 4.327 4.350 -0.002 0.000 0.196 1038 E C 2.455 179.074 176.600 0.032 0.000 1.008 1038 E CA 1.812 58.156 56.400 -0.092 0.000 0.852 1038 E CB -1.110 28.541 29.700 -0.083 0.000 0.783 1038 E HN 0.900 nan 8.360 nan 0.000 0.505 1039 R N -1.004 119.486 120.500 -0.015 0.000 2.120 1039 R HA -0.027 4.312 4.340 -0.002 0.000 0.234 1039 R C 2.601 178.918 176.300 0.029 0.000 1.123 1039 R CA 2.492 58.591 56.100 -0.001 0.000 0.975 1039 R CB -2.056 28.226 30.300 -0.030 0.000 0.866 1039 R HN 1.004 nan 8.270 nan 0.000 0.446 1040 Y N -0.125 120.210 120.300 0.060 0.000 2.138 1040 Y HA 0.333 4.882 4.550 -0.002 0.000 0.286 1040 Y C 2.057 178.010 175.900 0.089 0.000 1.115 1040 Y CA 1.553 59.694 58.100 0.069 0.000 1.105 1040 Y CB -0.256 38.253 38.460 0.080 0.000 1.004 1040 Y HN 0.474 nan 8.280 nan 0.000 0.494 1041 R N -0.099 120.506 120.500 0.174 0.000 3.006 1041 R HA 0.580 4.919 4.340 -0.002 0.000 0.235 1041 R C -0.106 176.232 176.300 0.064 0.000 1.362 1041 R CA -0.042 56.089 56.100 0.052 0.000 1.067 1041 R CB 1.093 31.325 30.300 -0.113 0.000 1.396 1041 R HN 0.470 nan 8.270 nan 0.000 0.504 1042 K N 0.876 121.237 120.400 -0.066 0.000 2.218 1042 K HA 0.268 4.587 4.320 -0.002 0.000 0.276 1042 K C -1.401 175.088 176.600 -0.185 0.000 1.022 1042 K CA 0.210 56.453 56.287 -0.073 0.000 0.946 1042 K CB 0.401 32.842 32.500 -0.098 0.000 1.000 1042 K HN 0.527 nan 8.250 nan 0.000 0.468 1043 Y N 1.989 122.262 120.300 -0.045 0.000 2.373 1043 Y HA 0.211 4.760 4.550 -0.002 0.000 0.327 1043 Y C 0.061 175.972 175.900 0.019 0.000 1.036 1043 Y CA -0.773 57.376 58.100 0.082 0.000 1.265 1043 Y CB 1.227 39.771 38.460 0.140 0.000 1.108 1043 Y HN 0.734 nan 8.280 nan 0.000 0.471 1044 H N 1.953 121.170 119.070 0.246 0.000 2.955 1044 H HA 0.041 4.596 4.556 -0.002 0.000 0.290 1044 H C 1.002 176.483 175.328 0.254 0.000 1.047 1044 H CA 0.722 56.886 56.048 0.193 0.000 1.484 1044 H CB 1.314 31.169 29.762 0.155 0.000 1.501 1044 H HN 0.746 nan 8.280 nan 0.000 0.521 1045 S N 1.549 117.308 115.700 0.098 0.000 2.561 1045 S HA -0.131 4.338 4.470 -0.002 0.000 0.225 1045 S C 1.835 176.387 174.600 -0.081 0.000 0.977 1045 S CA 0.664 58.707 58.200 -0.262 0.000 0.926 1045 S CB 0.051 63.074 63.200 -0.295 0.000 0.769 1045 S HN 0.612 nan 8.310 nan 0.000 0.533 1046 S N 0.406 116.232 115.700 0.211 0.000 2.506 1046 S HA 0.289 4.758 4.470 -0.002 0.000 0.219 1046 S C 0.474 175.294 174.600 0.367 0.000 1.031 1046 S CA -0.558 57.804 58.200 0.270 0.000 0.911 1046 S CB -0.227 63.080 63.200 0.177 0.000 0.812 1046 S HN 0.343 nan 8.310 nan 0.000 0.497 1047 K N 1.061 121.702 120.400 0.401 0.000 2.270 1047 K HA 0.267 4.585 4.320 -0.002 0.000 0.276 1047 K C 0.441 177.189 176.600 0.247 0.000 1.023 1047 K CA -0.361 56.096 56.287 0.282 0.000 0.955 1047 K CB 1.176 33.796 32.500 0.200 0.000 0.975 1047 K HN 0.092 nan 8.250 nan 0.000 0.471 1048 L N 4.135 125.436 121.223 0.129 0.000 2.217 1048 L HA -0.137 4.202 4.340 -0.002 0.000 0.211 1048 L C 2.643 179.475 176.870 -0.063 0.000 1.107 1048 L CA 1.537 56.387 54.840 0.017 0.000 0.783 1048 L CB -0.598 41.529 42.059 0.113 0.000 0.919 1048 L HN 0.835 nan 8.230 nan 0.000 0.442 1049 M N -1.486 118.096 119.600 -0.029 0.000 2.080 1049 M HA -0.256 4.223 4.480 -0.002 0.000 0.260 1049 M C 1.967 178.206 176.300 -0.102 0.000 1.068 1049 M CA 2.817 58.044 55.300 -0.122 0.000 1.109 1049 M CB -1.828 30.710 32.600 -0.103 0.000 1.342 1049 M HN 0.421 nan 8.290 nan 0.000 0.405 1050 D N -0.061 120.347 120.400 0.014 0.000 2.213 1050 D HA 0.081 4.720 4.640 -0.002 0.000 0.205 1050 D C 1.818 178.043 176.300 -0.125 0.000 0.961 1050 D CA 1.112 55.187 54.000 0.126 0.000 0.853 1050 D CB -0.102 40.978 40.800 0.466 0.000 0.967 1050 D HN 0.465 nan 8.370 nan 0.000 0.496 1051 L N 0.461 121.271 121.223 -0.687 0.000 2.042 1051 L HA -0.104 4.235 4.340 -0.002 0.000 0.210 1051 L C 1.770 178.284 176.870 -0.594 0.000 1.076 1051 L CA 1.524 55.549 54.840 -1.357 0.000 0.749 1051 L CB -0.656 40.528 42.059 -1.459 0.000 0.893 1051 L HN 0.053 nan 8.230 nan 0.000 0.432 1052 L N -0.322 120.676 121.223 -0.376 0.000 2.056 1052 L HA -0.151 4.188 4.340 -0.002 0.000 0.207 1052 L C 2.815 179.579 176.870 -0.178 0.000 1.078 1052 L CA 1.985 56.672 54.840 -0.255 0.000 0.749 1052 L CB -0.671 41.253 42.059 -0.225 0.000 0.901 1052 L HN 0.367 nan 8.230 nan 0.000 0.433 1053 R N -0.586 119.843 120.500 -0.118 0.000 2.092 1053 R HA -0.096 4.243 4.340 -0.002 0.000 0.231 1053 R C 2.186 178.546 176.300 0.100 0.000 1.119 1053 R CA 1.381 57.472 56.100 -0.014 0.000 0.970 1053 R CB -0.465 29.834 30.300 -0.001 0.000 0.864 1053 R HN 0.396 nan 8.270 nan 0.000 0.440 1054 A N 1.053 123.946 122.820 0.120 0.000 1.883 1054 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 1054 A C 2.190 179.858 177.584 0.140 0.000 1.186 1054 A CA 1.688 53.814 52.037 0.148 0.000 0.624 1054 A CB -0.841 18.184 19.000 0.041 0.000 0.822 1054 A HN 0.478 nan 8.150 nan 0.000 0.444 1055 L N -0.958 120.246 121.223 -0.031 0.000 2.079 1055 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 1055 L C 2.670 179.591 176.870 0.086 0.000 1.081 1055 L CA 1.928 56.613 54.840 -0.258 0.000 0.752 1055 L CB -0.289 41.355 42.059 -0.692 0.000 0.896 1055 L HN 0.400 nan 8.230 nan 0.000 0.433 1056 R N 0.437 120.976 120.500 0.065 0.000 2.066 1056 R HA -0.168 4.171 4.340 -0.002 0.000 0.232 1056 R C 1.888 178.358 176.300 0.283 0.000 1.131 1056 R CA 2.311 58.495 56.100 0.141 0.000 0.955 1056 R CB -0.896 29.424 30.300 0.033 0.000 0.851 1056 R HN 0.587 nan 8.270 nan 0.000 0.432 1057 N N 0.174 119.022 118.700 0.247 0.000 2.104 1057 N HA -0.145 4.594 4.740 -0.002 0.000 0.190 1057 N C 1.680 177.422 175.510 0.388 0.000 1.024 1057 N CA 1.043 54.283 53.050 0.317 0.000 0.853 1057 N CB 0.015 38.672 38.487 0.284 0.000 1.008 1057 N HN 0.125 nan 8.380 nan 0.000 0.424 1058 K N 0.561 121.199 120.400 0.397 0.000 2.097 1058 K HA -0.173 4.146 4.320 -0.002 0.000 0.206 1058 K C 1.770 178.747 176.600 0.627 0.000 1.049 1058 K CA 0.995 57.586 56.287 0.507 0.000 0.933 1058 K CB -0.549 32.341 32.500 0.650 0.000 0.717 1058 K HN 0.395 nan 8.250 nan 0.000 0.442 1059 Y N 0.911 121.432 120.300 0.368 0.000 2.153 1059 Y HA -0.209 4.339 4.550 -0.002 0.000 0.289 1059 Y C 2.339 178.211 175.900 -0.047 0.000 1.127 1059 Y CA 1.758 59.792 58.100 -0.111 0.000 1.131 1059 Y CB -0.306 37.960 38.460 -0.323 0.000 0.995 1059 Y HN 0.171 nan 8.280 nan 0.000 0.505 1060 H N -1.715 117.420 119.070 0.109 0.000 2.423 1060 H HA -0.067 4.488 4.556 -0.002 0.000 0.297 1060 H C 0.778 175.964 175.328 -0.238 0.000 1.075 1060 H CA 2.122 58.106 56.048 -0.106 0.000 1.342 1060 H CB -0.123 29.545 29.762 -0.157 0.000 1.395 1060 H HN 0.468 nan 8.280 nan 0.000 0.530 1061 H N -1.331 117.845 119.070 0.176 0.000 2.524 1061 H HA 0.081 4.636 4.556 -0.002 0.000 0.299 1061 H C 0.796 176.176 175.328 0.088 0.000 1.074 1061 H CA -0.331 55.779 56.048 0.102 0.000 1.115 1061 H CB 0.008 29.816 29.762 0.078 0.000 1.522 1061 H HN 0.253 nan 8.280 nan 0.000 0.543 1062 F N 0.600 120.551 119.950 0.001 0.000 2.216 1062 F HA -0.211 4.315 4.527 -0.002 0.000 0.300 1062 F C 2.064 177.859 175.800 -0.009 0.000 1.085 1062 F CA 1.070 59.065 58.000 -0.010 0.000 1.326 1062 F CB 0.099 39.006 39.000 -0.155 0.000 1.027 1062 F HN 0.217 nan 8.300 nan 0.000 0.497 1063 M N 0.135 119.795 119.600 0.099 0.000 2.213 1063 M HA -0.203 4.276 4.480 -0.002 0.000 0.263 1063 M C 1.576 177.864 176.300 -0.020 0.000 1.062 1063 M CA 1.628 56.948 55.300 0.034 0.000 1.105 1063 M CB -0.459 32.164 32.600 0.040 0.000 1.385 1063 M HN 0.005 nan 8.290 nan 0.000 0.417 1064 D N -0.105 120.299 120.400 0.007 0.000 2.317 1064 D HA 0.039 4.678 4.640 -0.002 0.000 0.211 1064 D C 0.477 176.734 176.300 -0.072 0.000 0.966 1064 D CA 0.367 54.361 54.000 -0.010 0.000 0.876 1064 D CB -0.115 40.704 40.800 0.031 0.000 0.927 1064 D HN 0.307 nan 8.370 nan 0.000 0.519 1065 L N 1.864 123.003 121.223 -0.140 0.000 2.483 1065 L HA 0.096 4.435 4.340 -0.002 0.000 0.276 1065 L C -1.901 174.874 176.870 -0.159 0.000 1.213 1065 L CA -1.370 53.358 54.840 -0.187 0.000 0.843 1065 L CB -0.316 41.538 42.059 -0.342 0.000 1.107 1065 L HN -0.249 nan 8.230 nan 0.000 0.487 1066 P HA 0.100 nan 4.420 nan 0.000 0.268 1066 P C 0.674 177.920 177.300 -0.090 0.000 1.205 1066 P CA 0.138 63.188 63.100 -0.082 0.000 0.771 1066 P CB 0.644 32.311 31.700 -0.054 0.000 0.858 1067 E N 2.497 122.660 120.200 -0.061 0.000 2.108 1067 E HA -0.316 4.033 4.350 -0.002 0.000 0.203 1067 E C 1.321 177.902 176.600 -0.032 0.000 1.022 1067 E CA 2.428 58.802 56.400 -0.044 0.000 0.823 1067 E CB -1.777 27.912 29.700 -0.019 0.000 0.744 1067 E HN 0.822 nan 8.360 nan 0.000 0.456 1068 D N -0.511 119.876 120.400 -0.021 0.000 2.224 1068 D HA -0.064 4.575 4.640 -0.002 0.000 0.205 1068 D C 1.734 178.035 176.300 0.000 0.000 0.965 1068 D CA 1.043 55.042 54.000 -0.001 0.000 0.852 1068 D CB 0.071 40.874 40.800 0.006 0.000 0.947 1068 D HN 0.434 nan 8.370 nan 0.000 0.494 1069 I N 1.228 121.781 120.570 -0.028 0.000 2.406 1069 I HA 0.009 4.178 4.170 -0.002 0.000 0.249 1069 I C 2.551 178.625 176.117 -0.072 0.000 1.122 1069 I CA 0.834 62.116 61.300 -0.029 0.000 1.431 1069 I CB -1.383 36.593 38.000 -0.040 0.000 1.087 1069 I HN 0.138 nan 8.210 nan 0.000 0.424 1070 A N 0.926 123.649 122.820 -0.163 0.000 1.908 1070 A HA -0.270 4.049 4.320 -0.002 0.000 0.218 1070 A C 2.284 179.921 177.584 0.088 0.000 1.181 1070 A CA 2.113 54.013 52.037 -0.228 0.000 0.627 1070 A CB -0.647 18.122 19.000 -0.385 0.000 0.818 1070 A HN 0.421 nan 8.150 nan 0.000 0.445 1071 E N 0.253 120.490 120.200 0.061 0.000 2.049 1071 E HA -0.192 4.157 4.350 -0.002 0.000 0.198 1071 E C 1.771 178.444 176.600 0.121 0.000 1.007 1071 E CA 1.746 58.206 56.400 0.100 0.000 0.809 1071 E CB -0.469 29.270 29.700 0.064 0.000 0.749 1071 E HN 0.585 nan 8.360 nan 0.000 0.450 1072 L N -0.410 120.870 121.223 0.096 0.000 2.201 1072 L HA -0.007 4.331 4.340 -0.002 0.000 0.212 1072 L C 1.916 178.879 176.870 0.155 0.000 1.105 1072 L CA 0.713 55.633 54.840 0.133 0.000 0.775 1072 L CB -0.191 41.950 42.059 0.137 0.000 0.913 1072 L HN 0.236 nan 8.230 nan 0.000 0.440 1073 M N 0.178 119.788 119.600 0.016 0.000 2.729 1073 M HA 0.180 4.659 4.480 -0.002 0.000 0.229 1073 M C 0.921 177.367 176.300 0.243 0.000 1.280 1073 M CA 0.036 55.260 55.300 -0.127 0.000 1.012 1073 M CB -0.590 31.880 32.600 -0.217 0.000 1.603 1073 M HN 0.304 nan 8.290 nan 0.000 0.452 1074 G N 1.924 110.875 108.800 0.250 0.000 2.752 1074 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.234 1074 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.234 1074 G C -2.837 172.221 174.900 0.263 0.000 1.367 1074 G CA -1.131 44.117 45.100 0.246 0.000 0.879 1074 G HN 0.291 nan 8.290 nan 0.000 0.563 1075 P HA 0.458 nan 4.420 nan 0.000 0.275 1075 P C 1.193 178.550 177.300 0.096 0.000 1.266 1075 P CA 0.325 63.507 63.100 0.137 0.000 0.793 1075 P CB 0.512 32.272 31.700 0.101 0.000 1.074 1076 V N -3.182 116.694 119.914 -0.063 0.000 4.037 1076 V HA 0.118 4.237 4.120 -0.002 0.000 0.263 1076 V C -1.151 174.980 176.094 0.062 0.000 0.880 1076 V CA -0.691 61.538 62.300 -0.118 0.000 0.823 1076 V CB -2.334 29.256 31.823 -0.388 0.000 1.171 1076 V HN 0.426 nan 8.190 nan 0.000 0.378 1077 P HA -0.354 nan 4.420 nan 0.000 0.228 1077 P C 1.048 178.500 177.300 0.253 0.000 0.798 1077 P CA 2.710 65.895 63.100 0.142 0.000 1.070 1077 P CB -0.415 31.329 31.700 0.073 0.000 0.714 1078 D N -0.748 119.769 120.400 0.195 0.000 2.087 1078 D HA -0.112 4.527 4.640 -0.002 0.000 0.192 1078 D C 2.407 178.898 176.300 0.319 0.000 0.993 1078 D CA 2.027 56.168 54.000 0.235 0.000 0.828 1078 D CB -1.361 39.532 40.800 0.155 0.000 0.968 1078 D HN 0.402 nan 8.370 nan 0.000 0.448 1079 G N -0.022 108.940 108.800 0.269 0.000 2.421 1079 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.216 1079 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.216 1079 G C 1.558 176.681 174.900 0.372 0.000 1.171 1079 G CA 0.428 45.694 45.100 0.277 0.000 0.775 1079 G HN 0.228 nan 8.290 nan 0.000 0.543 1080 F N 0.277 120.383 119.950 0.259 0.000 2.126 1080 F HA -0.118 4.408 4.527 -0.001 0.000 0.299 1080 F C 2.341 178.445 175.800 0.507 0.000 1.096 1080 F CA 1.653 59.861 58.000 0.347 0.000 1.255 1080 F CB -0.317 38.820 39.000 0.228 0.000 0.997 1080 F HN 0.217 nan 8.300 nan 0.000 0.479 1081 Y N 1.225 121.861 120.300 0.561 0.000 2.145 1081 Y HA -0.243 4.306 4.550 -0.001 0.000 0.286 1081 Y C 2.275 178.389 175.900 0.357 0.000 1.145 1081 Y CA 2.162 60.527 58.100 0.442 0.000 1.148 1081 Y CB -0.786 37.862 38.460 0.314 0.000 0.981 1081 Y HN 0.051 nan 8.280 nan 0.000 0.507 1082 D N -0.891 119.690 120.400 0.301 0.000 2.178 1082 D HA -0.239 4.400 4.640 -0.002 0.000 0.201 1082 D C 1.912 178.251 176.300 0.064 0.000 0.980 1082 D CA 1.451 55.531 54.000 0.133 0.000 0.842 1082 D CB -0.702 40.205 40.800 0.177 0.000 0.948 1082 D HN 0.504 nan 8.370 nan 0.000 0.472 1083 Y N 0.021 120.317 120.300 -0.007 0.000 2.207 1083 Y HA -0.261 4.288 4.550 -0.002 0.000 0.287 1083 Y C 1.893 177.631 175.900 -0.269 0.000 1.156 1083 Y CA 1.594 59.596 58.100 -0.163 0.000 1.182 1083 Y CB -0.283 38.033 38.460 -0.240 0.000 0.979 1083 Y HN -0.114 nan 8.280 nan 0.000 0.521 1084 F N -1.155 118.832 119.950 0.060 0.000 2.317 1084 F HA -0.075 4.452 4.527 -0.001 0.000 0.293 1084 F C 2.594 178.388 175.800 -0.009 0.000 1.085 1084 F CA 1.389 59.445 58.000 0.093 0.000 1.390 1084 F CB -0.810 38.270 39.000 0.134 0.000 1.077 1084 F HN 0.010 nan 8.300 nan 0.000 0.517 1085 T N -2.004 112.534 114.554 -0.027 0.000 2.995 1085 T HA -0.009 4.340 4.350 -0.002 0.000 0.269 1085 T C 2.079 176.716 174.700 -0.105 0.000 1.091 1085 T CA 1.238 63.266 62.100 -0.121 0.000 1.128 1085 T CB -0.638 67.997 68.868 -0.389 0.000 0.891 1085 T HN 0.227 nan 8.240 nan 0.000 0.492 1086 K N 1.957 122.267 120.400 -0.151 0.000 2.026 1086 K HA 0.033 4.352 4.320 -0.002 0.000 0.208 1086 K C 2.428 178.845 176.600 -0.305 0.000 1.048 1086 K CA 1.358 57.525 56.287 -0.200 0.000 0.929 1086 K CB -0.927 31.438 32.500 -0.225 0.000 0.713 1086 K HN 0.542 nan 8.250 nan 0.000 0.439 1087 R N -1.775 118.469 120.500 -0.427 0.000 2.148 1087 R HA 0.127 4.466 4.340 -0.002 0.000 0.223 1087 R C -0.239 175.473 176.300 -0.981 0.000 1.088 1087 R CA 0.897 56.540 56.100 -0.762 0.000 0.985 1087 R CB 0.098 29.797 30.300 -1.002 0.000 0.880 1087 R HN 0.463 nan 8.270 nan 0.000 0.451 1088 F N -0.138 119.731 119.950 -0.135 0.000 2.809 1088 F HA 0.297 4.823 4.527 -0.002 0.000 0.369 1088 F C -1.792 173.959 175.800 -0.081 0.000 1.225 1088 F CA -2.324 55.627 58.000 -0.080 0.000 1.201 1088 F CB 1.856 40.851 39.000 -0.008 0.000 1.527 1088 F HN -0.185 nan 8.300 nan 0.000 0.565 1089 P HA -0.143 nan 4.420 nan 0.000 0.218 1089 P C 0.377 177.682 177.300 0.008 0.000 1.149 1089 P CA 1.482 64.573 63.100 -0.015 0.000 0.817 1089 P CB 0.256 31.921 31.700 -0.059 0.000 0.785 1090 N N -0.747 117.929 118.700 -0.039 0.000 2.449 1090 N HA 0.008 4.747 4.740 -0.002 0.000 0.191 1090 N C 1.515 177.087 175.510 0.102 0.000 1.161 1090 N CA -0.410 52.595 53.050 -0.076 0.000 0.863 1090 N CB -0.297 37.829 38.487 -0.602 0.000 0.980 1090 N HN 0.003 nan 8.380 nan 0.000 0.458 1091 L N 1.024 122.327 121.223 0.132 0.000 1.976 1091 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 1091 L C 1.843 178.840 176.870 0.212 0.000 1.071 1091 L CA 1.597 56.530 54.840 0.154 0.000 0.746 1091 L CB -0.687 41.450 42.059 0.130 0.000 0.890 1091 L HN 0.234 nan 8.230 nan 0.000 0.432 1092 L N -0.805 120.554 121.223 0.227 0.000 2.005 1092 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 1092 L C 2.577 179.592 176.870 0.242 0.000 1.072 1092 L CA 2.044 57.053 54.840 0.282 0.000 0.744 1092 L CB -0.737 41.504 42.059 0.303 0.000 0.895 1092 L HN 0.424 nan 8.230 nan 0.000 0.433 1093 I N 0.663 121.343 120.570 0.182 0.000 2.394 1093 I HA -0.115 4.054 4.170 -0.002 0.000 0.251 1093 I C 2.414 178.696 176.117 0.275 0.000 1.136 1093 I CA 1.343 62.744 61.300 0.169 0.000 1.425 1093 I CB -0.681 37.414 38.000 0.157 0.000 1.079 1093 I HN 0.256 nan 8.210 nan 0.000 0.425 1094 G N -0.426 108.600 108.800 0.376 0.000 2.421 1094 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.216 1094 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.216 1094 G C 1.669 176.693 174.900 0.207 0.000 1.171 1094 G CA 1.091 46.408 45.100 0.362 0.000 0.775 1094 G HN 0.329 nan 8.290 nan 0.000 0.543 1095 V N -0.179 119.899 119.914 0.273 0.000 2.427 1095 V HA -0.159 3.960 4.120 -0.002 0.000 0.248 1095 V C 2.258 178.548 176.094 0.325 0.000 1.051 1095 V CA 1.640 64.118 62.300 0.297 0.000 1.048 1095 V CB -0.672 31.368 31.823 0.362 0.000 0.666 1095 V HN 0.473 nan 8.190 nan 0.000 0.456 1096 Y N 0.436 120.893 120.300 0.260 0.000 2.145 1096 Y HA -0.287 4.262 4.550 -0.002 0.000 0.286 1096 Y C 2.504 178.423 175.900 0.033 0.000 1.145 1096 Y CA 2.028 60.227 58.100 0.165 0.000 1.148 1096 Y CB -0.280 38.100 38.460 -0.134 0.000 0.981 1096 Y HN 0.145 nan 8.280 nan 0.000 0.507 1097 M N -0.418 119.201 119.600 0.032 0.000 2.080 1097 M HA -0.268 4.211 4.480 -0.002 0.000 0.260 1097 M C 2.143 178.330 176.300 -0.187 0.000 1.068 1097 M CA 2.099 57.334 55.300 -0.109 0.000 1.109 1097 M CB -0.483 32.061 32.600 -0.092 0.000 1.342 1097 M HN 0.314 nan 8.290 nan 0.000 0.405 1098 I N -0.838 119.608 120.570 -0.206 0.000 2.226 1098 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 1098 I C 2.228 178.169 176.117 -0.292 0.000 1.100 1098 I CA 0.952 62.034 61.300 -0.363 0.000 1.374 1098 I CB -0.343 37.205 38.000 -0.753 0.000 1.057 1098 I HN 0.080 nan 8.210 nan 0.000 0.413 1099 V N 0.707 120.530 119.914 -0.152 0.000 2.379 1099 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 1099 V C 2.437 178.478 176.094 -0.089 0.000 1.044 1099 V CA 1.675 63.960 62.300 -0.024 0.000 1.036 1099 V CB -0.589 31.337 31.823 0.172 0.000 0.664 1099 V HN 0.375 nan 8.190 nan 0.000 0.453 1100 K N -0.063 120.183 120.400 -0.257 0.000 2.283 1100 K HA -0.152 4.167 4.320 -0.002 0.000 0.202 1100 K C 2.135 178.669 176.600 -0.110 0.000 1.048 1100 K CA 1.473 57.600 56.287 -0.266 0.000 0.948 1100 K CB 0.052 32.238 32.500 -0.522 0.000 0.742 1100 K HN 0.657 nan 8.250 nan 0.000 0.458 1101 E N 0.853 120.984 120.200 -0.115 0.000 2.057 1101 E HA -0.050 4.299 4.350 -0.002 0.000 0.190 1101 E C 1.433 178.007 176.600 -0.043 0.000 0.969 1101 E CA 0.968 57.326 56.400 -0.071 0.000 0.812 1101 E CB -0.340 29.302 29.700 -0.096 0.000 0.777 1101 E HN 0.367 nan 8.360 nan 0.000 0.455 1102 N N -0.651 118.014 118.700 -0.058 0.000 2.368 1102 N HA 0.165 4.904 4.740 -0.002 0.000 0.178 1102 N C 0.807 176.330 175.510 0.022 0.000 1.076 1102 N CA 0.307 53.342 53.050 -0.025 0.000 0.889 1102 N CB 1.244 39.698 38.487 -0.054 0.000 1.040 1102 N HN 0.255 nan 8.380 nan 0.000 0.463 1103 L N 1.465 122.709 121.223 0.036 0.000 3.209 1103 L HA 0.224 4.563 4.340 -0.002 0.000 0.279 1103 L C 1.344 178.276 176.870 0.102 0.000 1.301 1103 L CA -0.037 54.848 54.840 0.075 0.000 1.004 1103 L CB 0.390 42.506 42.059 0.096 0.000 1.402 1103 L HN 0.032 nan 8.230 nan 0.000 0.577 1104 S N -1.750 114.012 115.700 0.103 0.000 2.470 1104 S HA -0.081 4.388 4.470 -0.002 0.000 0.225 1104 S C 0.969 175.717 174.600 0.247 0.000 1.006 1104 S CA 0.338 58.655 58.200 0.195 0.000 0.934 1104 S CB -0.095 63.213 63.200 0.180 0.000 0.778 1104 S HN 0.541 nan 8.310 nan 0.000 0.517 1105 D N 1.158 121.638 120.400 0.133 0.000 3.072 1105 D HA 0.187 4.826 4.640 -0.002 0.000 0.250 1105 D C -0.836 175.526 176.300 0.103 0.000 1.304 1105 D CA -0.298 53.759 54.000 0.095 0.000 0.861 1105 D CB -0.205 40.619 40.800 0.040 0.000 1.062 1105 D HN 0.128 nan 8.370 nan 0.000 0.481 1106 D N 1.241 121.730 120.400 0.147 0.000 2.473 1106 D HA 0.063 4.702 4.640 -0.002 0.000 0.226 1106 D C 1.355 177.735 176.300 0.134 0.000 1.089 1106 D CA -0.314 53.760 54.000 0.123 0.000 0.883 1106 D CB 1.266 42.137 40.800 0.119 0.000 1.029 1106 D HN 0.044 nan 8.370 nan 0.000 0.517 1107 Q N 1.941 121.800 119.800 0.099 0.000 2.124 1107 Q HA -0.242 4.097 4.340 -0.002 0.000 0.215 1107 Q C 1.799 177.866 176.000 0.113 0.000 1.015 1107 Q CA 1.737 57.596 55.803 0.093 0.000 0.890 1107 Q CB 0.160 28.935 28.738 0.061 0.000 0.966 1107 Q HN 0.648 nan 8.270 nan 0.000 0.412 1108 I N -0.284 120.356 120.570 0.117 0.000 2.233 1108 I HA -0.236 3.933 4.170 -0.002 0.000 0.243 1108 I C 1.772 178.053 176.117 0.272 0.000 1.093 1108 I CA 0.590 61.982 61.300 0.153 0.000 1.380 1108 I CB -0.069 38.007 38.000 0.127 0.000 1.067 1108 I HN 0.181 nan 8.210 nan 0.000 0.413 1109 L N 0.262 121.642 121.223 0.262 0.000 2.376 1109 L HA -0.047 4.291 4.340 -0.002 0.000 0.219 1109 L C 2.393 179.494 176.870 0.386 0.000 1.133 1109 L CA 1.230 56.297 54.840 0.378 0.000 0.816 1109 L CB -1.101 41.099 42.059 0.235 0.000 0.933 1109 L HN 0.124 nan 8.230 nan 0.000 0.449 1110 R N 0.183 120.862 120.500 0.299 0.000 2.103 1110 R HA -0.152 4.187 4.340 -0.002 0.000 0.242 1110 R C 1.974 178.438 176.300 0.274 0.000 1.142 1110 R CA 1.039 57.343 56.100 0.340 0.000 0.960 1110 R CB -0.461 29.996 30.300 0.263 0.000 0.858 1110 R HN 0.408 nan 8.270 nan 0.000 0.439 1111 E N -0.146 120.157 120.200 0.171 0.000 2.085 1111 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 1111 E C 2.082 178.621 176.600 -0.100 0.000 0.994 1111 E CA 1.073 57.470 56.400 -0.004 0.000 0.801 1111 E CB -0.399 29.215 29.700 -0.143 0.000 0.743 1111 E HN 0.322 nan 8.360 nan 0.000 0.453 1112 F N 0.236 120.201 119.950 0.024 0.000 2.163 1112 F HA -0.125 4.401 4.527 -0.002 0.000 0.297 1112 F C 2.242 178.051 175.800 0.015 0.000 1.094 1112 F CA 0.523 58.467 58.000 -0.094 0.000 1.290 1112 F CB -0.287 38.769 39.000 0.093 0.000 1.017 1112 F HN -0.002 nan 8.300 nan 0.000 0.483 1113 L N -1.672 119.694 121.223 0.239 0.000 2.044 1113 L HA -0.148 4.191 4.340 -0.002 0.000 0.205 1113 L C 1.176 177.886 176.870 -0.266 0.000 1.075 1113 L CA 1.863 56.656 54.840 -0.079 0.000 0.747 1113 L CB -0.907 40.807 42.059 -0.575 0.000 0.903 1113 L HN 0.171 nan 8.230 nan 0.000 0.435 1114 Y N -2.065 118.351 120.300 0.194 0.000 2.641 1114 Y HA 0.368 4.917 4.550 -0.002 0.000 0.248 1114 Y C 0.740 176.694 175.900 0.090 0.000 1.170 1114 Y CA -0.130 58.053 58.100 0.138 0.000 1.201 1114 Y CB 0.428 38.952 38.460 0.106 0.000 1.232 1114 Y HN 0.084 nan 8.280 nan 0.000 0.537 1115 S N 0.000 115.790 115.700 0.150 0.000 2.498 1115 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 1115 S CA 0.000 58.241 58.200 0.068 0.000 1.107 1115 S CB 0.000 63.230 63.200 0.051 0.000 0.593 1115 S HN 0.000 nan 8.310 nan 0.000 0.517