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 2r4b_1_A DATA FIRST_RESID 694 DATA SEQUENCE LVEPLTPSGT APNQAQLRIL KETELKRVKV LGSGAFGTVY KGIWVPEGET DATA SEQUENCE VKIPVAIKIL NXXXXXXANV EFMDEALIMA SMDHPHLVRL LGVCLSPTIQ DATA SEQUENCE LVTQLMPHGC LLEYVHEHKD NIGSQLLLNW CVQIAKGMMY LEERRLVHRD DATA SEQUENCE LAARNVLVKS PNHVKITDFG LARLLEGDEK EYNADGGKMP IKWMALECIH DATA SEQUENCE YRKFTHQSDV WSYGVTIWEL MTFGGKPYDG IPTREIPDLL EKGERLPQPP DATA SEQUENCE ICTIDVYMVM VKCWMIDADS RPKFKELAAE FSRMARDPQR YLVIQGDD 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 694 L HA 0.000 nan 4.340 nan 0.000 0.249 694 L C 0.000 176.871 176.870 0.002 0.000 1.165 694 L CA 0.000 54.841 54.840 0.001 0.000 0.813 694 L CB 0.000 42.060 42.059 0.001 0.000 0.961 695 V N 0.853 120.768 119.914 0.002 0.000 2.604 695 V HA 0.655 4.780 4.120 0.008 0.000 0.305 695 V C -0.085 176.010 176.094 0.002 0.000 1.043 695 V CA -0.765 61.536 62.300 0.002 0.000 0.888 695 V CB 1.544 33.368 31.823 0.002 0.000 0.995 695 V HN 1.046 nan 8.190 nan 0.000 0.429 696 E N 5.553 125.754 120.200 0.002 0.000 2.415 696 E HA 0.220 4.575 4.350 0.008 0.000 0.263 696 E C -2.360 174.241 176.600 0.001 0.000 0.995 696 E CA -1.004 55.397 56.400 0.002 0.000 0.915 696 E CB 0.601 30.302 29.700 0.002 0.000 0.951 696 E HN 0.439 nan 8.360 nan 0.000 0.449 697 P HA -0.012 nan 4.420 nan 0.000 0.262 697 P C -0.992 176.309 177.300 0.001 0.000 1.199 697 P CA -0.237 62.864 63.100 0.001 0.000 0.763 697 P CB 0.287 31.988 31.700 0.001 0.000 0.790 698 L N 4.329 125.553 121.223 0.001 0.000 2.367 698 L HA 0.257 4.602 4.340 0.008 0.000 0.275 698 L C 0.387 177.258 176.870 0.001 0.000 1.129 698 L CA 1.221 56.062 54.840 0.001 0.000 0.839 698 L CB 0.275 42.334 42.059 0.001 0.000 1.133 698 L HN 0.396 nan 8.230 nan 0.000 0.453 699 T N 4.419 118.974 114.554 0.000 0.000 3.233 699 T HA 0.297 4.652 4.350 0.008 0.000 0.324 699 T C -2.301 172.399 174.700 -0.000 0.000 0.992 699 T CA -0.854 61.246 62.100 0.000 0.000 1.414 699 T CB 0.455 69.323 68.868 -0.000 0.000 0.935 699 T HN 0.463 nan 8.240 nan 0.000 0.544 700 P HA 0.503 nan 4.420 nan 0.000 0.275 700 P C -0.680 176.619 177.300 -0.001 0.000 1.228 700 P CA -0.423 62.677 63.100 -0.000 0.000 0.786 700 P CB 0.860 32.560 31.700 0.000 0.000 0.927 701 S N -0.530 115.169 115.700 -0.001 0.000 2.605 701 S HA 0.464 4.939 4.470 0.008 0.000 0.308 701 S C 0.955 175.553 174.600 -0.003 0.000 1.113 701 S CA -0.410 57.788 58.200 -0.003 0.000 1.049 701 S CB 1.392 64.590 63.200 -0.003 0.000 1.001 701 S HN 0.603 nan 8.310 nan 0.000 0.480 702 G N 2.203 111.001 108.800 -0.003 0.000 2.780 702 G HA2 0.090 4.055 3.960 0.008 0.000 0.205 702 G HA3 0.090 4.055 3.960 0.008 0.000 0.205 702 G C 0.360 175.258 174.900 -0.004 0.000 1.158 702 G CA 0.022 45.120 45.100 -0.003 0.000 0.812 702 G HN 0.751 nan 8.290 nan 0.000 0.521 703 T N 1.519 116.070 114.554 -0.005 0.000 2.853 703 T HA 0.449 4.804 4.350 0.008 0.000 0.298 703 T C 0.798 175.496 174.700 -0.003 0.000 0.978 703 T CA 0.020 62.115 62.100 -0.007 0.000 1.152 703 T CB 1.337 70.199 68.868 -0.009 0.000 0.914 703 T HN 0.390 nan 8.240 nan 0.000 0.539 704 A N 5.949 128.768 122.820 -0.002 0.000 2.462 704 A HA 0.460 4.786 4.320 0.008 0.000 0.243 704 A C -1.386 176.200 177.584 0.004 0.000 1.076 704 A CA -1.289 50.749 52.037 0.002 0.000 0.773 704 A CB -0.450 18.553 19.000 0.005 0.000 1.010 704 A HN 0.662 nan 8.150 nan 0.000 0.493 705 P HA 0.025 nan 4.420 nan 0.000 0.266 705 P C -0.708 176.599 177.300 0.011 0.000 1.195 705 P CA -0.287 62.818 63.100 0.008 0.000 0.768 705 P CB 0.370 32.075 31.700 0.009 0.000 0.838 706 N N 2.324 121.031 118.700 0.011 0.000 2.521 706 N HA 0.022 4.768 4.740 0.008 0.000 0.236 706 N C 0.234 175.756 175.510 0.019 0.000 1.067 706 N CA 0.122 53.182 53.050 0.016 0.000 0.939 706 N CB 0.089 38.584 38.487 0.013 0.000 1.201 706 N HN 0.293 nan 8.380 nan 0.000 0.511 707 Q N 1.265 121.078 119.800 0.022 0.000 2.212 707 Q HA 0.275 4.620 4.340 0.008 0.000 0.213 707 Q C 0.085 176.102 176.000 0.027 0.000 0.874 707 Q CA -0.427 55.390 55.803 0.023 0.000 0.965 707 Q CB 0.448 29.199 28.738 0.021 0.000 1.074 707 Q HN 0.624 nan 8.270 nan 0.000 0.473 708 A N 1.235 124.073 122.820 0.030 0.000 2.531 708 A HA 0.014 4.339 4.320 0.008 0.000 0.236 708 A C 0.135 177.737 177.584 0.030 0.000 1.062 708 A CA 0.176 52.233 52.037 0.034 0.000 0.760 708 A CB 0.338 19.361 19.000 0.037 0.000 0.995 708 A HN 0.179 nan 8.150 nan 0.000 0.501 709 Q N 0.455 120.275 119.800 0.033 0.000 2.271 709 Q HA 0.514 4.859 4.340 0.008 0.000 0.258 709 Q C -1.290 174.727 176.000 0.028 0.000 0.936 709 Q CA -0.556 55.268 55.803 0.034 0.000 0.909 709 Q CB 1.819 30.584 28.738 0.044 0.000 1.253 709 Q HN 0.583 nan 8.270 nan 0.000 0.440 710 L N 2.899 124.135 121.223 0.021 0.000 2.325 710 L HA 0.408 4.753 4.340 0.008 0.000 0.281 710 L C -0.697 176.181 176.870 0.012 0.000 1.004 710 L CA -0.181 54.664 54.840 0.008 0.000 0.823 710 L CB 1.201 43.261 42.059 0.001 0.000 1.236 710 L HN 0.447 nan 8.230 nan 0.000 0.415 711 R N 6.170 126.669 120.500 -0.002 0.000 2.265 711 R HA 0.498 4.844 4.340 0.008 0.000 0.319 711 R C -0.850 175.435 176.300 -0.026 0.000 1.006 711 R CA -0.869 55.238 56.100 0.012 0.000 0.880 711 R CB 1.097 31.427 30.300 0.051 0.000 1.077 711 R HN 0.471 nan 8.270 nan 0.000 0.454 712 I N 5.714 126.286 120.570 0.004 0.000 2.337 712 I HA 0.180 4.355 4.170 0.008 0.000 0.291 712 I C 0.274 176.391 176.117 0.001 0.000 1.046 712 I CA -0.249 61.048 61.300 -0.005 0.000 1.324 712 I CB 0.337 38.344 38.000 0.012 0.000 1.409 712 I HN 0.436 nan 8.210 nan 0.000 0.494 713 L N 5.879 127.078 121.223 -0.040 0.000 2.309 713 L HA 0.465 4.810 4.340 0.008 0.000 0.282 713 L C 0.539 177.409 176.870 0.001 0.000 1.036 713 L CA -0.880 53.948 54.840 -0.020 0.000 0.806 713 L CB 1.356 43.316 42.059 -0.164 0.000 1.220 713 L HN 0.486 nan 8.230 nan 0.000 0.429 714 K N 1.454 121.883 120.400 0.047 0.000 2.382 714 K HA -0.020 4.305 4.320 0.008 0.000 0.275 714 K C 1.031 177.644 176.600 0.023 0.000 1.009 714 K CA 0.060 56.367 56.287 0.034 0.000 0.970 714 K CB 0.832 33.363 32.500 0.051 0.000 0.934 714 K HN 0.620 nan 8.250 nan 0.000 0.479 715 E N 0.981 121.181 120.200 -0.001 0.000 2.147 715 E HA -0.252 4.103 4.350 0.008 0.000 0.199 715 E C 1.063 177.663 176.600 0.001 0.000 1.005 715 E CA 2.160 58.551 56.400 -0.015 0.000 0.810 715 E CB 0.165 29.852 29.700 -0.023 0.000 0.736 715 E HN 0.796 nan 8.360 nan 0.000 0.460 716 T N -2.786 111.780 114.554 0.020 0.000 3.100 716 T HA 0.055 4.410 4.350 0.008 0.000 0.253 716 T C 1.247 175.984 174.700 0.061 0.000 1.118 716 T CA 0.346 62.463 62.100 0.027 0.000 1.058 716 T CB 0.065 68.945 68.868 0.021 0.000 0.953 716 T HN 0.153 nan 8.240 nan 0.000 0.515 717 E N 0.478 120.743 120.200 0.108 0.000 2.427 717 E HA 0.207 4.562 4.350 0.008 0.000 0.196 717 E C -0.028 176.730 176.600 0.265 0.000 1.028 717 E CA 0.226 56.753 56.400 0.211 0.000 0.864 717 E CB 0.033 29.955 29.700 0.369 0.000 0.813 717 E HN 0.549 nan 8.360 nan 0.000 0.514 718 L N 0.277 121.584 121.223 0.139 0.000 2.346 718 L HA 0.381 4.726 4.340 0.008 0.000 0.276 718 L C -0.335 176.556 176.870 0.035 0.000 1.006 718 L CA -0.752 54.147 54.840 0.097 0.000 0.817 718 L CB 1.986 44.053 42.059 0.012 0.000 1.272 718 L HN -0.307 nan 8.230 nan 0.000 0.421 719 K N 2.499 122.919 120.400 0.033 0.000 2.371 719 K HA 0.595 4.920 4.320 0.008 0.000 0.251 719 K C -0.975 175.616 176.600 -0.016 0.000 0.934 719 K CA -0.784 55.502 56.287 -0.002 0.000 0.798 719 K CB 2.143 34.650 32.500 0.013 0.000 1.204 719 K HN 0.647 nan 8.250 nan 0.000 0.427 720 R N 2.674 123.138 120.500 -0.059 0.000 2.294 720 R HA 0.373 4.718 4.340 0.008 0.000 0.319 720 R C 0.901 177.208 176.300 0.012 0.000 0.984 720 R CA -0.534 55.534 56.100 -0.053 0.000 0.861 720 R CB 1.400 31.560 30.300 -0.234 0.000 1.104 720 R HN 0.401 nan 8.270 nan 0.000 0.451 721 V N 2.867 122.815 119.914 0.056 0.000 2.300 721 V HA -0.138 3.988 4.120 0.008 0.000 0.241 721 V C 0.684 176.825 176.094 0.079 0.000 1.034 721 V CA 1.537 63.870 62.300 0.055 0.000 1.021 721 V CB -0.415 31.438 31.823 0.050 0.000 0.662 721 V HN 0.831 nan 8.190 nan 0.000 0.458 722 K N -1.932 118.542 120.400 0.122 0.000 2.499 722 K HA 0.593 4.918 4.320 0.008 0.000 0.284 722 K C -1.621 175.077 176.600 0.165 0.000 1.039 722 K CA -0.818 55.548 56.287 0.131 0.000 0.873 722 K CB 1.771 34.309 32.500 0.064 0.000 1.545 722 K HN -0.215 nan 8.250 nan 0.000 0.402 723 V N 2.072 122.012 119.914 0.044 0.000 2.509 723 V HA 0.220 4.345 4.120 0.008 0.000 0.284 723 V C 0.720 176.754 176.094 -0.100 0.000 1.047 723 V CA -0.508 61.705 62.300 -0.144 0.000 0.952 723 V CB 0.991 32.687 31.823 -0.212 0.000 0.988 723 V HN 0.672 nan 8.190 nan 0.000 0.469 724 L N 3.177 124.323 121.223 -0.129 0.000 2.286 724 L HA 0.526 4.871 4.340 0.008 0.000 0.203 724 L C 1.057 177.873 176.870 -0.091 0.000 1.068 724 L CA 0.992 55.785 54.840 -0.078 0.000 0.811 724 L CB 0.150 42.177 42.059 -0.053 0.000 0.989 724 L HN 0.816 nan 8.230 nan 0.000 0.467 725 G N -1.122 107.597 108.800 -0.136 0.000 2.576 725 G HA2 0.533 4.499 3.960 0.008 0.000 0.290 725 G HA3 0.533 4.499 3.960 0.008 0.000 0.290 725 G C -1.641 173.166 174.900 -0.154 0.000 1.442 725 G CA 0.061 45.090 45.100 -0.119 0.000 0.792 725 G HN 0.001 nan 8.290 nan 0.000 0.491 726 S N -1.451 114.178 115.700 -0.119 0.000 2.537 726 S HA 0.945 5.420 4.470 0.008 0.000 0.271 726 S C -0.122 174.432 174.600 -0.077 0.000 1.148 726 S CA 0.183 58.316 58.200 -0.112 0.000 0.868 726 S CB 1.708 64.835 63.200 -0.122 0.000 1.115 726 S HN 2.477 nan 8.310 nan 0.000 0.461 727 G N 0.323 109.084 108.800 -0.065 0.000 2.435 727 G HA2 0.673 4.638 3.960 0.008 0.000 0.296 727 G HA3 0.673 4.638 3.960 0.008 0.000 0.296 727 G C 0.620 175.496 174.900 -0.039 0.000 1.240 727 G CA 0.069 45.139 45.100 -0.051 0.000 0.872 727 G HN 1.476 nan 8.290 nan 0.000 0.480 728 A N -1.029 121.770 122.820 -0.034 0.000 1.978 728 A HA 0.155 4.480 4.320 0.008 0.000 0.220 728 A C 2.315 179.886 177.584 -0.021 0.000 1.170 728 A CA 2.774 54.797 52.037 -0.023 0.000 0.636 728 A CB -0.828 18.160 19.000 -0.020 0.000 0.810 728 A HN 1.058 nan 8.150 nan 0.000 0.448 729 F N -1.456 118.476 119.950 -0.030 0.000 2.206 729 F HA 0.388 4.920 4.527 0.008 0.000 0.298 729 F C 1.621 177.408 175.800 -0.021 0.000 1.090 729 F CA -0.098 57.886 58.000 -0.027 0.000 1.323 729 F CB -1.230 37.746 39.000 -0.039 0.000 1.028 729 F HN 0.888 nan 8.300 nan 0.000 0.492 730 G N -1.092 107.690 108.800 -0.031 0.000 2.346 730 G HA2 0.255 4.220 3.960 0.008 0.000 0.294 730 G HA3 0.255 4.220 3.960 0.008 0.000 0.294 730 G C -0.905 173.961 174.900 -0.057 0.000 1.294 730 G CA -0.545 44.539 45.100 -0.027 0.000 0.962 730 G HN 0.128 nan 8.290 nan 0.000 0.508 731 T N 0.313 114.830 114.554 -0.062 0.000 2.799 731 T HA 0.571 4.926 4.350 0.008 0.000 0.286 731 T C 0.065 174.650 174.700 -0.190 0.000 0.973 731 T CA -0.353 61.641 62.100 -0.177 0.000 1.035 731 T CB 1.699 70.416 68.868 -0.252 0.000 0.932 731 T HN 0.813 nan 8.240 nan 0.000 0.469 732 V N 4.378 124.142 119.914 -0.250 0.000 2.370 732 V HA 0.384 4.509 4.120 0.008 0.000 0.283 732 V C -0.939 174.999 176.094 -0.260 0.000 1.023 732 V CA -0.839 61.367 62.300 -0.156 0.000 0.857 732 V CB 0.314 32.080 31.823 -0.094 0.000 0.985 732 V HN 0.786 nan 8.190 nan 0.000 0.443 733 Y N 2.910 123.197 120.300 -0.021 0.000 2.387 733 Y HA 0.452 5.004 4.550 0.003 0.000 0.336 733 Y C 0.472 176.365 175.900 -0.011 0.000 1.067 733 Y CA -0.664 57.427 58.100 -0.015 0.000 1.114 733 Y CB 1.429 39.881 38.460 -0.013 0.000 1.208 733 Y HN 0.470 nan 8.280 nan 0.000 0.458 734 K N 1.548 122.036 120.400 0.147 0.000 2.298 734 K HA 0.606 4.931 4.320 0.008 0.000 0.280 734 K C -0.133 176.532 176.600 0.108 0.000 1.032 734 K CA -0.030 56.314 56.287 0.094 0.000 0.958 734 K CB 0.396 32.932 32.500 0.060 0.000 0.978 734 K HN 0.955 nan 8.250 nan 0.000 0.472 735 G N 2.698 111.545 108.800 0.080 0.000 2.663 735 G HA2 0.542 4.507 3.960 0.008 0.000 0.299 735 G HA3 0.542 4.507 3.960 0.008 0.000 0.299 735 G C -1.585 173.360 174.900 0.076 0.000 1.372 735 G CA -0.841 44.301 45.100 0.070 0.000 0.781 735 G HN 0.549 nan 8.290 nan 0.000 0.491 736 I N -0.066 120.556 120.570 0.085 0.000 2.466 736 I HA 0.367 4.542 4.170 0.008 0.000 0.289 736 I C -1.455 174.775 176.117 0.189 0.000 1.026 736 I CA -0.489 60.875 61.300 0.107 0.000 1.078 736 I CB 2.460 40.497 38.000 0.062 0.000 1.249 736 I HN 0.533 nan 8.210 nan 0.000 0.429 737 W N 8.099 129.394 121.300 -0.008 0.000 2.329 737 W HA 0.627 5.289 4.660 0.004 0.000 0.312 737 W C -1.423 175.091 176.519 -0.008 0.000 1.054 737 W CA -1.074 56.266 57.345 -0.009 0.000 1.245 737 W CB 1.204 30.660 29.460 -0.006 0.000 1.255 737 W HN 0.097 nan 8.180 nan 0.000 0.436 738 V N 10.038 129.899 119.914 -0.089 0.000 2.294 738 V HA 0.273 4.399 4.120 0.008 0.000 0.272 738 V C -1.760 174.075 176.094 -0.433 0.000 1.027 738 V CA -1.953 60.174 62.300 -0.289 0.000 0.823 738 V CB 0.603 32.363 31.823 -0.105 0.000 1.030 738 V HN 0.419 nan 8.190 nan 0.000 0.457 739 P HA 0.013 nan 4.420 nan 0.000 0.270 739 P C 0.068 177.272 177.300 -0.160 0.000 1.227 739 P CA -0.013 62.745 63.100 -0.569 0.000 0.788 739 P CB 0.464 31.721 31.700 -0.739 0.000 0.926 740 E N 0.347 120.543 120.200 -0.006 0.000 2.159 740 E HA 0.351 4.706 4.350 0.008 0.000 0.272 740 E C 1.351 177.939 176.600 -0.020 0.000 1.138 740 E CA 0.774 57.183 56.400 0.015 0.000 0.915 740 E CB -1.179 28.558 29.700 0.061 0.000 1.028 740 E HN 0.804 nan 8.360 nan 0.000 0.423 741 G N 3.996 112.776 108.800 -0.033 0.000 2.258 741 G HA2 -0.256 3.709 3.960 0.008 0.000 0.233 741 G HA3 -0.256 3.709 3.960 0.008 0.000 0.233 741 G C 0.408 175.273 174.900 -0.057 0.000 1.006 741 G CA 0.248 45.327 45.100 -0.035 0.000 0.620 741 G HN 0.598 nan 8.290 nan 0.000 0.511 742 E N -0.280 119.864 120.200 -0.092 0.000 2.385 742 E HA 0.608 4.963 4.350 0.008 0.000 0.254 742 E C 1.054 177.586 176.600 -0.113 0.000 1.228 742 E CA 0.249 56.580 56.400 -0.115 0.000 0.956 742 E CB 0.681 30.277 29.700 -0.173 0.000 1.116 742 E HN 0.110 nan 8.360 nan 0.000 0.507 743 T N -0.377 114.111 114.554 -0.110 0.000 3.056 743 T HA 0.053 4.408 4.350 0.008 0.000 0.243 743 T C 0.310 174.947 174.700 -0.105 0.000 0.995 743 T CA 0.043 62.090 62.100 -0.090 0.000 1.091 743 T CB 0.356 69.186 68.868 -0.064 0.000 0.990 743 T HN 0.391 nan 8.240 nan 0.000 0.464 744 V N 1.990 121.829 119.914 -0.125 0.000 2.694 744 V HA 0.232 4.357 4.120 0.008 0.000 0.306 744 V C -0.118 175.890 176.094 -0.144 0.000 1.054 744 V CA -0.372 61.855 62.300 -0.121 0.000 1.161 744 V CB -0.044 31.705 31.823 -0.123 0.000 0.916 744 V HN 0.214 nan 8.190 nan 0.000 0.490 745 K N 5.406 125.753 120.400 -0.089 0.000 2.291 745 K HA 0.490 4.815 4.320 0.008 0.000 0.242 745 K C -0.451 176.130 176.600 -0.031 0.000 1.098 745 K CA -0.230 56.020 56.287 -0.061 0.000 1.036 745 K CB 0.573 33.056 32.500 -0.029 0.000 1.655 745 K HN 0.690 nan 8.250 nan 0.000 0.432 746 I N 5.237 125.783 120.570 -0.039 0.000 2.505 746 I HA 0.035 4.210 4.170 0.008 0.000 0.287 746 I C -1.786 174.394 176.117 0.104 0.000 1.104 746 I CA -1.921 59.399 61.300 0.034 0.000 1.387 746 I CB 0.133 38.172 38.000 0.065 0.000 1.404 746 I HN 0.200 nan 8.210 nan 0.000 0.528 747 P HA 0.077 nan 4.420 nan 0.000 0.266 747 P C -0.591 176.761 177.300 0.087 0.000 1.215 747 P CA 0.144 63.284 63.100 0.066 0.000 0.763 747 P CB 0.749 32.469 31.700 0.033 0.000 0.806 748 V N 0.363 120.332 119.914 0.091 0.000 3.130 748 V HA 0.933 5.058 4.120 0.008 0.000 0.310 748 V C -0.668 175.455 176.094 0.049 0.000 1.158 748 V CA -1.608 60.738 62.300 0.077 0.000 1.029 748 V CB 1.822 33.704 31.823 0.098 0.000 1.057 748 V HN 0.570 nan 8.190 nan 0.000 0.436 749 A N 2.700 125.535 122.820 0.025 0.000 2.317 749 A HA 0.928 5.253 4.320 0.008 0.000 0.327 749 A C -0.624 176.971 177.584 0.019 0.000 1.178 749 A CA -0.703 51.349 52.037 0.026 0.000 0.817 749 A CB 0.673 19.674 19.000 0.002 0.000 1.189 749 A HN 0.908 nan 8.150 nan 0.000 0.489 750 I N 1.448 122.056 120.570 0.063 0.000 2.433 750 I HA 0.417 4.592 4.170 0.008 0.000 0.292 750 I C -0.061 176.124 176.117 0.113 0.000 1.001 750 I CA -0.451 60.884 61.300 0.060 0.000 1.119 750 I CB 2.077 40.107 38.000 0.050 0.000 1.289 750 I HN 0.667 nan 8.210 nan 0.000 0.438 751 K N 6.985 127.421 120.400 0.060 0.000 2.323 751 K HA 0.687 5.013 4.320 0.008 0.000 0.259 751 K C -1.356 175.284 176.600 0.067 0.000 0.947 751 K CA -0.442 55.880 56.287 0.059 0.000 0.819 751 K CB 1.378 33.883 32.500 0.008 0.000 1.109 751 K HN 0.548 nan 8.250 nan 0.000 0.429 752 I N 5.829 126.456 120.570 0.093 0.000 2.404 752 I HA 0.316 4.491 4.170 0.008 0.000 0.293 752 I C -0.613 175.525 176.117 0.034 0.000 0.992 752 I CA -1.049 60.289 61.300 0.063 0.000 1.149 752 I CB 1.472 39.538 38.000 0.109 0.000 1.315 752 I HN 0.403 nan 8.210 nan 0.000 0.446 753 L N 4.222 125.448 121.223 0.005 0.000 2.322 753 L HA 0.518 4.863 4.340 0.008 0.000 0.279 753 L C 0.701 177.562 176.870 -0.014 0.000 1.036 753 L CA -0.481 54.359 54.840 0.000 0.000 0.807 753 L CB 0.787 42.852 42.059 0.011 0.000 1.226 753 L HN 0.769 nan 8.230 nan 0.000 0.433 762 N N 0.535 119.267 118.700 0.054 0.000 2.381 762 N HA -0.009 4.736 4.740 0.008 0.000 0.182 762 N C 1.438 177.021 175.510 0.123 0.000 1.025 762 N CA 1.314 54.412 53.050 0.080 0.000 0.888 762 N CB 0.053 38.545 38.487 0.009 0.000 0.965 762 N HN 0.317 nan 8.380 nan 0.000 0.438 763 V N 1.223 121.184 119.914 0.078 0.000 2.343 763 V HA -0.213 3.913 4.120 0.008 0.000 0.247 763 V C 1.818 177.953 176.094 0.069 0.000 1.051 763 V CA 1.676 64.014 62.300 0.064 0.000 1.036 763 V CB -0.431 31.415 31.823 0.038 0.000 0.654 763 V HN 0.339 nan 8.190 nan 0.000 0.451 764 E N -0.586 119.657 120.200 0.073 0.000 2.150 764 E HA -0.184 4.171 4.350 0.008 0.000 0.193 764 E C 1.983 178.619 176.600 0.060 0.000 0.985 764 E CA 1.267 57.699 56.400 0.053 0.000 0.814 764 E CB -0.206 29.523 29.700 0.049 0.000 0.752 764 E HN 0.631 nan 8.360 nan 0.000 0.466 765 F N 1.196 121.139 119.950 -0.012 0.000 2.084 765 F HA -0.184 4.348 4.527 0.007 0.000 0.296 765 F C 2.062 177.853 175.800 -0.016 0.000 1.111 765 F CA 1.191 59.180 58.000 -0.017 0.000 1.224 765 F CB 0.039 39.027 39.000 -0.021 0.000 0.991 765 F HN -0.065 nan 8.300 nan 0.000 0.471 766 M N 0.317 120.036 119.600 0.198 0.000 2.279 766 M HA -0.173 4.312 4.480 0.008 0.000 0.264 766 M C 1.614 177.889 176.300 -0.041 0.000 1.062 766 M CA 1.187 56.538 55.300 0.086 0.000 1.099 766 M CB -1.358 31.320 32.600 0.130 0.000 1.394 766 M HN 0.160 nan 8.290 nan 0.000 0.426 767 D N -0.107 120.269 120.400 -0.040 0.000 2.123 767 D HA -0.138 4.507 4.640 0.008 0.000 0.200 767 D C 1.989 178.230 176.300 -0.098 0.000 0.976 767 D CA 1.033 55.003 54.000 -0.050 0.000 0.831 767 D CB -0.031 40.756 40.800 -0.023 0.000 0.974 767 D HN 0.302 nan 8.370 nan 0.000 0.469 768 E N 0.774 120.871 120.200 -0.171 0.000 2.152 768 E HA -0.003 4.352 4.350 0.008 0.000 0.192 768 E C 1.842 178.283 176.600 -0.264 0.000 0.983 768 E CA 0.914 57.190 56.400 -0.207 0.000 0.818 768 E CB -0.200 29.349 29.700 -0.252 0.000 0.758 768 E HN 0.145 nan 8.360 nan 0.000 0.467 769 A N 0.500 123.080 122.820 -0.399 0.000 1.972 769 A HA -0.115 4.210 4.320 0.008 0.000 0.219 769 A C 2.229 179.729 177.584 -0.140 0.000 1.169 769 A CA 1.237 53.074 52.037 -0.333 0.000 0.635 769 A CB -0.669 18.115 19.000 -0.360 0.000 0.810 769 A HN 0.404 nan 8.150 nan 0.000 0.446 770 L N -0.282 120.882 121.223 -0.097 0.000 2.027 770 L HA -0.144 4.201 4.340 0.008 0.000 0.206 770 L C 2.234 179.095 176.870 -0.015 0.000 1.074 770 L CA 1.317 56.133 54.840 -0.039 0.000 0.745 770 L CB -0.227 41.816 42.059 -0.028 0.000 0.898 770 L HN 0.308 nan 8.230 nan 0.000 0.433 771 I N -0.063 120.496 120.570 -0.018 0.000 2.163 771 I HA -0.353 3.823 4.170 0.008 0.000 0.243 771 I C 2.616 178.788 176.117 0.092 0.000 1.085 771 I CA 1.945 63.260 61.300 0.024 0.000 1.347 771 I CB -1.071 36.941 38.000 0.020 0.000 1.044 771 I HN 0.414 nan 8.210 nan 0.000 0.408 772 M N 0.438 120.088 119.600 0.084 0.000 2.159 772 M HA -0.136 4.349 4.480 0.008 0.000 0.263 772 M C 2.306 178.676 176.300 0.117 0.000 1.063 772 M CA 1.923 57.318 55.300 0.157 0.000 1.110 772 M CB -0.485 32.088 32.600 -0.045 0.000 1.374 772 M HN 0.233 nan 8.290 nan 0.000 0.411 773 A N -0.816 122.030 122.820 0.043 0.000 2.119 773 A HA -0.008 4.317 4.320 0.008 0.000 0.216 773 A C 2.108 179.729 177.584 0.062 0.000 1.152 773 A CA 1.212 53.271 52.037 0.037 0.000 0.708 773 A CB -0.396 18.609 19.000 0.007 0.000 0.805 773 A HN 0.406 nan 8.150 nan 0.000 0.460 774 S N -0.070 115.676 115.700 0.077 0.000 2.548 774 S HA 0.194 4.669 4.470 0.008 0.000 0.215 774 S C 0.548 175.224 174.600 0.127 0.000 0.976 774 S CA 0.003 58.252 58.200 0.081 0.000 0.908 774 S CB -0.135 63.100 63.200 0.058 0.000 0.781 774 S HN 0.412 nan 8.310 nan 0.000 0.519 775 M N 2.777 122.467 119.600 0.151 0.000 2.194 775 M HA 0.249 4.734 4.480 0.008 0.000 0.347 775 M C -0.417 175.931 176.300 0.080 0.000 1.439 775 M CA 0.031 55.435 55.300 0.174 0.000 1.131 775 M CB -0.035 32.664 32.600 0.165 0.000 1.733 775 M HN -0.100 nan 8.290 nan 0.000 0.467 776 D N 3.652 124.072 120.400 0.033 0.000 2.400 776 D HA 0.256 4.902 4.640 0.008 0.000 0.272 776 D C -1.341 174.797 176.300 -0.270 0.000 1.220 776 D CA 0.095 54.068 54.000 -0.045 0.000 0.897 776 D CB 0.342 41.181 40.800 0.064 0.000 1.134 776 D HN 0.557 nan 8.370 nan 0.000 0.507 777 H N 2.315 121.105 119.070 -0.468 0.000 3.029 777 H HA 0.255 4.816 4.556 0.008 0.000 0.358 777 H C -2.253 172.885 175.328 -0.316 0.000 1.129 777 H CA -1.369 54.351 56.048 -0.547 0.000 1.230 777 H CB 2.479 31.619 29.762 -1.037 0.000 1.827 777 H HN -0.000 nan 8.280 nan 0.000 0.530 778 P HA -0.087 nan 4.420 nan 0.000 0.221 778 P C 0.390 177.505 177.300 -0.308 0.000 1.145 778 P CA 1.278 64.078 63.100 -0.500 0.000 0.795 778 P CB 0.193 31.366 31.700 -0.878 0.000 0.775 779 H N -1.713 117.522 119.070 0.275 0.000 2.469 779 H HA 0.387 4.948 4.556 0.008 0.000 0.286 779 H C 0.301 175.756 175.328 0.212 0.000 1.106 779 H CA -0.151 56.072 56.048 0.292 0.000 1.055 779 H CB 0.153 30.074 29.762 0.265 0.000 1.618 779 H HN 0.169 nan 8.280 nan 0.000 0.559 780 L N 0.859 122.218 121.223 0.226 0.000 2.422 780 L HA 0.343 4.688 4.340 0.008 0.000 0.264 780 L C 0.405 177.388 176.870 0.189 0.000 0.984 780 L CA -1.427 53.532 54.840 0.198 0.000 0.819 780 L CB 2.886 44.968 42.059 0.038 0.000 1.330 780 L HN -0.110 nan 8.230 nan 0.000 0.410 781 V N 0.228 120.287 119.914 0.242 0.000 3.185 781 V HA 0.493 4.618 4.120 0.008 0.000 0.305 781 V C -0.144 176.049 176.094 0.165 0.000 1.090 781 V CA -0.477 61.899 62.300 0.126 0.000 1.107 781 V CB 1.262 33.098 31.823 0.022 0.000 1.061 781 V HN 0.905 nan 8.190 nan 0.000 0.480 782 R N 1.984 122.530 120.500 0.076 0.000 2.599 782 R HA 0.608 4.953 4.340 0.008 0.000 0.295 782 R C -1.182 175.126 176.300 0.012 0.000 0.963 782 R CA -1.023 55.121 56.100 0.073 0.000 0.883 782 R CB 1.673 32.006 30.300 0.055 0.000 1.171 782 R HN 0.854 nan 8.270 nan 0.000 0.450 783 L N 5.348 126.569 121.223 -0.004 0.000 2.410 783 L HA 0.114 4.459 4.340 0.008 0.000 0.273 783 L C 0.438 177.281 176.870 -0.044 0.000 1.144 783 L CA 0.555 55.365 54.840 -0.051 0.000 0.863 783 L CB 0.774 42.792 42.059 -0.069 0.000 1.140 783 L HN 0.842 nan 8.230 nan 0.000 0.463 784 L N 4.075 125.252 121.223 -0.076 0.000 2.102 784 L HA 0.279 4.624 4.340 0.008 0.000 0.202 784 L C 1.067 177.834 176.870 -0.170 0.000 1.076 784 L CA 0.797 55.584 54.840 -0.089 0.000 0.761 784 L CB -0.331 41.668 42.059 -0.100 0.000 0.921 784 L HN 0.805 nan 8.230 nan 0.000 0.444 785 G N -1.481 107.168 108.800 -0.251 0.000 2.684 785 G HA2 0.531 4.496 3.960 0.008 0.000 0.290 785 G HA3 0.531 4.496 3.960 0.008 0.000 0.290 785 G C -2.006 172.785 174.900 -0.180 0.000 1.425 785 G CA -0.318 44.622 45.100 -0.267 0.000 0.822 785 G HN -0.266 nan 8.290 nan 0.000 0.482 786 V N -0.195 119.649 119.914 -0.116 0.000 2.540 786 V HA 0.517 4.642 4.120 0.008 0.000 0.302 786 V C -0.429 175.626 176.094 -0.066 0.000 1.035 786 V CA -0.806 61.471 62.300 -0.038 0.000 0.873 786 V CB 1.492 33.358 31.823 0.072 0.000 0.992 786 V HN 0.964 nan 8.190 nan 0.000 0.428 787 C N 6.005 125.261 119.300 -0.073 0.000 2.303 787 C HA 0.555 5.020 4.460 0.008 0.000 0.326 787 C C 1.329 176.278 174.990 -0.069 0.000 1.285 787 C CA -0.438 58.536 59.018 -0.073 0.000 1.675 787 C CB -0.117 27.569 27.740 -0.089 0.000 2.289 787 C HN 0.957 nan 8.230 nan 0.000 0.512 788 L N 3.988 125.175 121.223 -0.060 0.000 2.509 788 L HA 0.186 4.531 4.340 0.008 0.000 0.222 788 L C 1.211 178.031 176.870 -0.084 0.000 1.123 788 L CA 0.583 55.376 54.840 -0.078 0.000 0.856 788 L CB -0.250 41.778 42.059 -0.051 0.000 0.985 788 L HN 0.694 nan 8.230 nan 0.000 0.456 789 S N -0.939 114.720 115.700 -0.069 0.000 2.542 789 S HA 0.430 4.906 4.470 0.008 0.000 0.293 789 S C -1.866 172.696 174.600 -0.063 0.000 1.089 789 S CA -1.410 56.753 58.200 -0.061 0.000 0.961 789 S CB 1.698 64.871 63.200 -0.044 0.000 1.062 789 S HN -0.173 nan 8.310 nan 0.000 0.483 790 P HA 0.067 nan 4.420 nan 0.000 0.220 790 P C 0.551 177.810 177.300 -0.069 0.000 1.152 790 P CA 0.844 63.910 63.100 -0.056 0.000 0.812 790 P CB -0.176 31.495 31.700 -0.048 0.000 0.792 791 T N -3.190 111.315 114.554 -0.081 0.000 2.930 791 T HA 0.527 4.882 4.350 0.008 0.000 0.290 791 T C 0.162 174.777 174.700 -0.142 0.000 1.052 791 T CA -1.032 61.002 62.100 -0.111 0.000 1.017 791 T CB 1.096 69.906 68.868 -0.098 0.000 1.137 791 T HN -0.176 nan 8.240 nan 0.000 0.511 792 I N 2.087 122.520 120.570 -0.228 0.000 2.668 792 I HA 0.100 4.275 4.170 0.008 0.000 0.285 792 I C 0.493 176.499 176.117 -0.185 0.000 1.168 792 I CA 0.198 61.319 61.300 -0.298 0.000 1.424 792 I CB 0.280 37.859 38.000 -0.701 0.000 1.377 792 I HN 0.582 nan 8.210 nan 0.000 0.560 793 Q N 6.763 126.504 119.800 -0.098 0.000 2.337 793 Q HA 0.597 4.942 4.340 0.008 0.000 0.266 793 Q C -1.153 174.849 176.000 0.004 0.000 1.023 793 Q CA -0.760 55.019 55.803 -0.039 0.000 0.829 793 Q CB 2.853 31.556 28.738 -0.058 0.000 1.306 793 Q HN 0.545 nan 8.270 nan 0.000 0.449 794 L N 2.335 123.576 121.223 0.031 0.000 2.289 794 L HA 0.583 4.928 4.340 0.008 0.000 0.285 794 L C -0.690 176.149 176.870 -0.052 0.000 1.049 794 L CA -0.976 53.872 54.840 0.014 0.000 0.804 794 L CB 1.261 43.339 42.059 0.031 0.000 1.195 794 L HN 0.311 nan 8.230 nan 0.000 0.428 795 V N 2.101 121.949 119.914 -0.109 0.000 2.444 795 V HA 0.574 4.699 4.120 0.008 0.000 0.294 795 V C -0.094 175.912 176.094 -0.145 0.000 1.022 795 V CA -0.356 61.848 62.300 -0.159 0.000 0.850 795 V CB 1.855 33.491 31.823 -0.312 0.000 0.992 795 V HN 0.826 nan 8.190 nan 0.000 0.426 796 T N 2.922 117.422 114.554 -0.091 0.000 2.883 796 T HA 0.337 4.692 4.350 0.008 0.000 0.301 796 T C -0.791 173.899 174.700 -0.016 0.000 1.158 796 T CA -0.413 61.651 62.100 -0.060 0.000 1.007 796 T CB 1.970 70.798 68.868 -0.067 0.000 1.186 796 T HN 0.766 nan 8.240 nan 0.000 0.499 797 Q N 2.453 122.257 119.800 0.007 0.000 2.286 797 Q HA 0.162 4.507 4.340 0.008 0.000 0.290 797 Q C -0.492 175.513 176.000 0.008 0.000 1.049 797 Q CA -0.261 55.560 55.803 0.030 0.000 0.923 797 Q CB 0.414 29.169 28.738 0.028 0.000 1.183 797 Q HN 0.573 nan 8.270 nan 0.000 0.383 798 L N 4.457 125.691 121.223 0.018 0.000 2.416 798 L HA 0.139 4.484 4.340 0.008 0.000 0.272 798 L C -0.479 176.382 176.870 -0.014 0.000 1.161 798 L CA 0.481 55.323 54.840 0.003 0.000 0.845 798 L CB 0.771 42.838 42.059 0.013 0.000 1.119 798 L HN 0.655 nan 8.230 nan 0.000 0.464 799 M N 7.792 127.377 119.600 -0.025 0.000 2.063 799 M HA 0.274 4.759 4.480 0.008 0.000 0.348 799 M C -1.494 174.785 176.300 -0.035 0.000 1.180 799 M CA -2.013 53.265 55.300 -0.035 0.000 1.059 799 M CB 0.889 33.462 32.600 -0.045 0.000 1.544 799 M HN 0.441 nan 8.290 nan 0.000 0.447 800 P HA -0.137 nan 4.420 nan 0.000 0.218 800 P C 0.849 178.026 177.300 -0.206 0.000 1.149 800 P CA 1.532 64.548 63.100 -0.140 0.000 0.817 800 P CB 0.050 31.631 31.700 -0.197 0.000 0.785 801 H N -0.989 118.080 119.070 -0.003 0.000 2.539 801 H HA 0.233 4.798 4.556 0.014 0.000 0.269 801 H C 1.565 176.916 175.328 0.037 0.000 0.980 801 H CA 0.902 56.971 56.048 0.034 0.000 1.152 801 H CB 0.128 29.862 29.762 -0.047 0.000 1.407 801 H HN 0.175 nan 8.280 nan 0.000 0.564 802 G N 0.475 109.314 108.800 0.064 0.000 2.512 802 G HA2 -0.296 3.670 3.960 0.008 0.000 0.254 802 G HA3 -0.296 3.670 3.960 0.008 0.000 0.254 802 G C -0.198 174.707 174.900 0.008 0.000 1.199 802 G CA -0.121 45.005 45.100 0.044 0.000 0.941 802 G HN 0.441 nan 8.290 nan 0.000 0.569 803 C N -0.033 119.284 119.300 0.028 0.000 2.401 803 C HA 0.536 5.001 4.460 0.008 0.000 0.365 803 C C 2.081 177.075 174.990 0.006 0.000 1.250 803 C CA 0.307 59.321 59.018 -0.006 0.000 2.131 803 C CB 0.738 28.477 27.740 -0.001 0.000 2.445 803 C HN 0.819 nan 8.230 nan 0.000 0.550 804 L N 2.990 124.163 121.223 -0.083 0.000 2.017 804 L HA -0.091 4.254 4.340 0.008 0.000 0.208 804 L C 2.154 179.036 176.870 0.021 0.000 1.073 804 L CA 1.791 56.545 54.840 -0.142 0.000 0.745 804 L CB -0.848 41.026 42.059 -0.309 0.000 0.894 804 L HN 0.760 nan 8.230 nan 0.000 0.432 805 L N -0.407 120.841 121.223 0.041 0.000 2.043 805 L HA -0.235 4.110 4.340 0.008 0.000 0.212 805 L C 2.494 179.452 176.870 0.147 0.000 1.075 805 L CA 2.119 57.021 54.840 0.104 0.000 0.752 805 L CB -0.818 41.292 42.059 0.085 0.000 0.891 805 L HN 0.297 nan 8.230 nan 0.000 0.432 806 E N -1.974 118.306 120.200 0.133 0.000 2.158 806 E HA -0.209 4.146 4.350 0.008 0.000 0.191 806 E C 1.916 178.666 176.600 0.250 0.000 0.982 806 E CA 1.134 57.627 56.400 0.155 0.000 0.823 806 E CB -0.635 29.134 29.700 0.114 0.000 0.766 806 E HN 0.767 nan 8.360 nan 0.000 0.468 807 Y N 0.981 121.366 120.300 0.141 0.000 2.200 807 Y HA -0.217 4.336 4.550 0.006 0.000 0.290 807 Y C 2.367 178.455 175.900 0.313 0.000 1.137 807 Y CA 1.774 60.006 58.100 0.221 0.000 1.163 807 Y CB -0.260 38.229 38.460 0.049 0.000 0.988 807 Y HN 0.165 nan 8.280 nan 0.000 0.518 808 V N -1.823 118.329 119.914 0.397 0.000 2.407 808 V HA -0.273 3.852 4.120 0.008 0.000 0.248 808 V C 2.148 178.454 176.094 0.353 0.000 1.055 808 V CA 2.505 65.058 62.300 0.422 0.000 1.049 808 V CB -1.322 30.734 31.823 0.389 0.000 0.662 808 V HN 0.529 nan 8.190 nan 0.000 0.455 809 H N 0.641 119.826 119.070 0.192 0.000 2.395 809 H HA -0.012 4.549 4.556 0.008 0.000 0.299 809 H C 2.299 177.639 175.328 0.020 0.000 1.070 809 H CA 2.051 58.167 56.048 0.113 0.000 1.356 809 H CB 0.075 29.892 29.762 0.092 0.000 1.401 809 H HN 0.562 nan 8.280 nan 0.000 0.524 810 E N -0.890 119.389 120.200 0.132 0.000 2.112 810 E HA -0.109 4.246 4.350 0.008 0.000 0.190 810 E C 0.859 177.251 176.600 -0.346 0.000 0.979 810 E CA 0.866 57.210 56.400 -0.093 0.000 0.814 810 E CB 0.196 29.830 29.700 -0.110 0.000 0.762 810 E HN 0.704 nan 8.360 nan 0.000 0.460 811 H N -0.151 118.823 119.070 -0.159 0.000 2.520 811 H HA 0.150 4.710 4.556 0.006 0.000 0.284 811 H C 1.327 176.595 175.328 -0.100 0.000 1.037 811 H CA -0.075 55.864 56.048 -0.183 0.000 1.168 811 H CB 0.377 29.912 29.762 -0.379 0.000 1.497 811 H HN -0.023 nan 8.280 nan 0.000 0.547 812 K N 0.959 121.317 120.400 -0.071 0.000 2.049 812 K HA -0.238 4.087 4.320 0.008 0.000 0.219 812 K C 0.651 176.999 176.600 -0.419 0.000 1.056 812 K CA 2.215 58.314 56.287 -0.314 0.000 0.946 812 K CB 0.010 32.225 32.500 -0.475 0.000 0.723 812 K HN 0.318 nan 8.250 nan 0.000 0.453 813 D N -0.234 119.993 120.400 -0.289 0.000 2.378 813 D HA -0.089 4.556 4.640 0.008 0.000 0.227 813 D C 0.842 177.069 176.300 -0.123 0.000 1.012 813 D CA 0.632 54.494 54.000 -0.229 0.000 0.905 813 D CB -0.022 40.670 40.800 -0.181 0.000 0.895 813 D HN 0.289 nan 8.370 nan 0.000 0.532 814 N N 0.411 119.076 118.700 -0.059 0.000 2.240 814 N HA 0.046 4.791 4.740 0.008 0.000 0.240 814 N C -0.750 174.800 175.510 0.066 0.000 1.277 814 N CA -0.169 52.887 53.050 0.010 0.000 0.873 814 N CB 1.194 39.702 38.487 0.035 0.000 1.222 814 N HN -0.059 nan 8.380 nan 0.000 0.507 815 I N 1.268 121.905 120.570 0.112 0.000 2.336 815 I HA 0.379 4.554 4.170 0.008 0.000 0.292 815 I C 1.168 177.372 176.117 0.145 0.000 0.991 815 I CA -0.425 60.982 61.300 0.178 0.000 1.227 815 I CB 0.943 39.181 38.000 0.396 0.000 1.366 815 I HN -0.089 nan 8.210 nan 0.000 0.466 816 G N 3.245 112.058 108.800 0.023 0.000 2.531 816 G HA2 0.361 4.326 3.960 0.008 0.000 0.313 816 G HA3 0.361 4.326 3.960 0.008 0.000 0.313 816 G C 0.851 175.722 174.900 -0.050 0.000 1.238 816 G CA 0.070 45.173 45.100 0.004 0.000 0.994 816 G HN 0.621 nan 8.290 nan 0.000 0.493 817 S N -1.336 114.347 115.700 -0.029 0.000 2.383 817 S HA -0.205 4.270 4.470 0.008 0.000 0.227 817 S C 2.034 176.585 174.600 -0.082 0.000 1.026 817 S CA 1.721 59.897 58.200 -0.039 0.000 0.981 817 S CB -0.444 62.763 63.200 0.011 0.000 0.818 817 S HN 0.667 nan 8.310 nan 0.000 0.472 818 Q N 0.160 119.908 119.800 -0.088 0.000 2.020 818 Q HA -0.101 4.244 4.340 0.008 0.000 0.202 818 Q C 2.175 178.039 176.000 -0.226 0.000 0.982 818 Q CA 1.468 57.207 55.803 -0.107 0.000 0.838 818 Q CB -0.276 28.415 28.738 -0.078 0.000 0.899 818 Q HN 0.500 nan 8.270 nan 0.000 0.423 819 L N 0.682 121.703 121.223 -0.336 0.000 1.989 819 L HA -0.197 4.148 4.340 0.008 0.000 0.211 819 L C 2.204 178.472 176.870 -1.004 0.000 1.071 819 L CA 1.671 56.100 54.840 -0.685 0.000 0.749 819 L CB -0.773 40.880 42.059 -0.676 0.000 0.890 819 L HN 0.329 nan 8.230 nan 0.000 0.431 820 L N -1.557 119.265 121.223 -0.669 0.000 2.042 820 L HA -0.267 4.078 4.340 0.008 0.000 0.210 820 L C 2.475 179.188 176.870 -0.261 0.000 1.076 820 L CA 1.245 55.831 54.840 -0.424 0.000 0.749 820 L CB -0.526 41.383 42.059 -0.249 0.000 0.893 820 L HN 0.278 nan 8.230 nan 0.000 0.432 821 L N -0.596 120.502 121.223 -0.208 0.000 2.141 821 L HA -0.165 4.180 4.340 0.008 0.000 0.209 821 L C 2.351 179.157 176.870 -0.107 0.000 1.094 821 L CA 0.790 55.561 54.840 -0.115 0.000 0.763 821 L CB -0.552 41.513 42.059 0.010 0.000 0.908 821 L HN 0.368 nan 8.230 nan 0.000 0.437 822 N N -0.616 117.989 118.700 -0.159 0.000 2.188 822 N HA -0.188 4.557 4.740 0.008 0.000 0.184 822 N C 1.631 177.133 175.510 -0.013 0.000 1.018 822 N CA 1.184 54.169 53.050 -0.108 0.000 0.858 822 N CB -0.150 38.245 38.487 -0.153 0.000 0.989 822 N HN 0.373 nan 8.380 nan 0.000 0.426 823 W N 1.356 122.592 121.300 -0.107 0.000 2.363 823 W HA -0.049 4.616 4.660 0.009 0.000 0.296 823 W C 2.399 178.832 176.519 -0.143 0.000 1.212 823 W CA -0.229 57.043 57.345 -0.122 0.000 1.260 823 W CB -1.506 27.894 29.460 -0.100 0.000 1.131 823 W HN 0.084 nan 8.180 nan 0.000 0.530 824 C N -0.548 118.741 119.300 -0.017 0.000 2.422 824 C HA -0.126 4.339 4.460 0.008 0.000 0.279 824 C C 2.789 177.805 174.990 0.042 0.000 1.305 824 C CA 0.832 59.727 59.018 -0.206 0.000 1.757 824 C CB -1.330 25.837 27.740 -0.955 0.000 1.962 824 C HN 0.087 nan 8.230 nan 0.000 0.499 825 V N 0.327 120.269 119.914 0.048 0.000 2.323 825 V HA -0.213 3.912 4.120 0.008 0.000 0.244 825 V C 2.436 178.555 176.094 0.042 0.000 1.041 825 V CA 1.762 64.123 62.300 0.101 0.000 1.025 825 V CB -0.796 31.071 31.823 0.073 0.000 0.656 825 V HN 0.581 nan 8.190 nan 0.000 0.451 826 Q N -0.269 119.485 119.800 -0.076 0.000 2.050 826 Q HA -0.153 4.192 4.340 0.008 0.000 0.202 826 Q C 2.276 178.229 176.000 -0.078 0.000 0.980 826 Q CA 1.890 57.488 55.803 -0.341 0.000 0.840 826 Q CB -0.280 28.048 28.738 -0.683 0.000 0.898 826 Q HN 0.566 nan 8.270 nan 0.000 0.424 827 I N 0.860 121.460 120.570 0.050 0.000 2.118 827 I HA -0.334 3.841 4.170 0.008 0.000 0.241 827 I C 2.491 178.691 176.117 0.138 0.000 1.070 827 I CA 1.206 62.596 61.300 0.149 0.000 1.327 827 I CB -0.524 37.614 38.000 0.230 0.000 1.034 827 I HN 0.189 nan 8.210 nan 0.000 0.405 828 A N 0.636 123.573 122.820 0.195 0.000 1.902 828 A HA -0.235 4.090 4.320 0.008 0.000 0.217 828 A C 2.327 179.873 177.584 -0.064 0.000 1.181 828 A CA 1.741 53.781 52.037 0.004 0.000 0.623 828 A CB -0.519 18.509 19.000 0.046 0.000 0.818 828 A HN 0.322 nan 8.150 nan 0.000 0.443 829 K N -0.906 119.513 120.400 0.031 0.000 2.020 829 K HA -0.163 4.162 4.320 0.008 0.000 0.212 829 K C 2.132 178.652 176.600 -0.134 0.000 1.050 829 K CA 1.361 57.686 56.287 0.062 0.000 0.929 829 K CB -0.580 32.068 32.500 0.246 0.000 0.714 829 K HN 0.486 nan 8.250 nan 0.000 0.443 830 G N 0.933 109.649 108.800 -0.139 0.000 2.442 830 G HA2 -0.247 3.718 3.960 0.008 0.000 0.219 830 G HA3 -0.247 3.718 3.960 0.008 0.000 0.219 830 G C 1.422 176.129 174.900 -0.321 0.000 1.141 830 G CA 0.732 45.621 45.100 -0.352 0.000 0.763 830 G HN 0.080 nan 8.290 nan 0.000 0.554 831 M N -0.191 119.184 119.600 -0.374 0.000 2.132 831 M HA 0.164 4.649 4.480 0.008 0.000 0.263 831 M C 2.520 178.469 176.300 -0.586 0.000 1.065 831 M CA 0.898 55.802 55.300 -0.659 0.000 1.122 831 M CB -1.053 30.680 32.600 -1.445 0.000 1.365 831 M HN 0.315 nan 8.290 nan 0.000 0.411 832 M N -1.017 118.338 119.600 -0.409 0.000 2.089 832 M HA -0.306 4.179 4.480 0.008 0.000 0.257 832 M C 2.287 178.506 176.300 -0.136 0.000 1.071 832 M CA 2.029 57.238 55.300 -0.151 0.000 1.096 832 M CB -0.443 32.135 32.600 -0.037 0.000 1.330 832 M HN 0.236 nan 8.290 nan 0.000 0.403 833 Y N 0.464 120.576 120.300 -0.314 0.000 2.200 833 Y HA -0.197 4.358 4.550 0.009 0.000 0.290 833 Y C 1.794 177.537 175.900 -0.262 0.000 1.137 833 Y CA 1.663 59.589 58.100 -0.290 0.000 1.163 833 Y CB -0.117 38.054 38.460 -0.481 0.000 0.988 833 Y HN 0.182 nan 8.280 nan 0.000 0.518 834 L N 0.170 121.311 121.223 -0.137 0.000 1.994 834 L HA -0.250 4.096 4.340 0.008 0.000 0.208 834 L C 2.554 179.328 176.870 -0.161 0.000 1.071 834 L CA 2.104 56.836 54.840 -0.180 0.000 0.745 834 L CB -0.716 41.235 42.059 -0.180 0.000 0.892 834 L HN 0.315 nan 8.230 nan 0.000 0.431 835 E N 0.442 120.523 120.200 -0.198 0.000 2.085 835 E HA -0.308 4.047 4.350 0.008 0.000 0.194 835 E C 2.050 178.444 176.600 -0.344 0.000 0.994 835 E CA 1.496 57.647 56.400 -0.415 0.000 0.801 835 E CB -0.003 29.442 29.700 -0.425 0.000 0.743 835 E HN 0.426 nan 8.360 nan 0.000 0.453 836 E N -0.235 119.808 120.200 -0.262 0.000 2.171 836 E HA -0.196 4.159 4.350 0.008 0.000 0.197 836 E C 1.466 177.935 176.600 -0.217 0.000 0.997 836 E CA 0.888 57.149 56.400 -0.231 0.000 0.810 836 E CB 0.177 29.716 29.700 -0.268 0.000 0.738 836 E HN 0.090 nan 8.360 nan 0.000 0.467 837 R N 0.052 120.409 120.500 -0.239 0.000 2.334 837 R HA 0.162 4.507 4.340 0.008 0.000 0.220 837 R C 0.221 176.485 176.300 -0.059 0.000 0.917 837 R CA 0.033 56.028 56.100 -0.176 0.000 1.073 837 R CB -0.184 29.980 30.300 -0.228 0.000 1.056 837 R HN 0.167 nan 8.270 nan 0.000 0.506 838 R N 0.423 120.924 120.500 0.002 0.000 3.531 838 R HA -0.142 4.203 4.340 0.008 0.000 0.280 838 R C -0.795 175.634 176.300 0.215 0.000 1.130 838 R CA 0.459 56.668 56.100 0.182 0.000 0.757 838 R CB -2.018 28.350 30.300 0.114 0.000 1.218 838 R HN 0.143 nan 8.270 nan 0.000 0.454 839 L N 0.624 121.980 121.223 0.221 0.000 2.305 839 L HA 0.486 4.831 4.340 0.008 0.000 0.284 839 L C 0.340 177.326 176.870 0.194 0.000 1.013 839 L CA -1.035 53.877 54.840 0.121 0.000 0.819 839 L CB 1.895 43.948 42.059 -0.011 0.000 1.227 839 L HN -0.210 nan 8.230 nan 0.000 0.417 840 V N 2.487 122.459 119.914 0.097 0.000 2.439 840 V HA 0.122 4.247 4.120 0.008 0.000 0.282 840 V C 0.920 177.107 176.094 0.153 0.000 1.039 840 V CA -0.473 61.900 62.300 0.122 0.000 0.913 840 V CB 1.334 33.177 31.823 0.034 0.000 0.983 840 V HN 0.740 nan 8.190 nan 0.000 0.460 841 H N 4.629 123.781 119.070 0.136 0.000 2.307 841 H HA 0.016 4.576 4.556 0.008 0.000 0.303 841 H C 1.712 177.078 175.328 0.065 0.000 1.073 841 H CA 2.155 58.286 56.048 0.139 0.000 1.338 841 H CB 0.328 30.196 29.762 0.176 0.000 1.389 841 H HN 0.741 nan 8.280 nan 0.000 0.503 842 R N -1.177 119.518 120.500 0.324 0.000 3.590 842 R HA -0.174 4.171 4.340 0.008 0.000 0.463 842 R C -0.348 176.051 176.300 0.166 0.000 0.657 842 R CA 1.374 57.526 56.100 0.086 0.000 1.512 842 R CB -1.433 28.638 30.300 -0.381 0.000 2.154 842 R HN 0.368 nan 8.270 nan 0.000 0.409 843 D N 0.256 120.818 120.400 0.271 0.000 2.940 843 D HA 0.148 4.793 4.640 0.008 0.000 0.366 843 D C -1.073 175.050 176.300 -0.295 0.000 1.446 843 D CA -0.402 53.643 54.000 0.075 0.000 0.780 843 D CB 0.372 41.251 40.800 0.130 0.000 1.206 843 D HN 0.043 nan 8.370 nan 0.000 0.454 844 L N 1.643 122.623 121.223 -0.406 0.000 2.462 844 L HA 0.625 4.970 4.340 0.008 0.000 0.272 844 L C -0.510 176.333 176.870 -0.046 0.000 1.166 844 L CA 0.289 54.909 54.840 -0.366 0.000 0.880 844 L CB 0.448 42.463 42.059 -0.073 0.000 1.142 844 L HN 0.222 nan 8.230 nan 0.000 0.473 845 A N 3.900 126.669 122.820 -0.085 0.000 2.599 845 A HA 0.657 4.982 4.320 0.008 0.000 0.294 845 A C 0.494 178.073 177.584 -0.007 0.000 1.055 845 A CA -0.178 51.811 52.037 -0.080 0.000 0.683 845 A CB 0.389 19.006 19.000 -0.639 0.000 1.278 845 A HN 1.146 nan 8.150 nan 0.000 0.412 846 A N 0.777 123.670 122.820 0.121 0.000 1.986 846 A HA -0.187 4.138 4.320 0.008 0.000 0.220 846 A C 1.965 179.549 177.584 -0.000 0.000 1.171 846 A CA 2.181 54.262 52.037 0.074 0.000 0.640 846 A CB -0.493 18.594 19.000 0.146 0.000 0.811 846 A HN 0.969 nan 8.150 nan 0.000 0.451 847 R N -0.472 120.000 120.500 -0.046 0.000 2.189 847 R HA -0.083 4.262 4.340 0.008 0.000 0.223 847 R C 0.210 176.467 176.300 -0.071 0.000 1.092 847 R CA 1.451 57.506 56.100 -0.076 0.000 0.989 847 R CB -0.202 30.012 30.300 -0.144 0.000 0.876 847 R HN 0.412 nan 8.270 nan 0.000 0.457 848 N N 0.434 119.094 118.700 -0.067 0.000 2.279 848 N HA 0.111 4.856 4.740 0.008 0.000 0.226 848 N C -1.227 174.293 175.510 0.017 0.000 1.126 848 N CA 0.083 53.124 53.050 -0.016 0.000 0.846 848 N CB 1.312 39.809 38.487 0.017 0.000 1.050 848 N HN -0.060 nan 8.380 nan 0.000 0.502 849 V N 1.721 121.623 119.914 -0.020 0.000 2.448 849 V HA 0.475 4.600 4.120 0.008 0.000 0.295 849 V C 0.048 176.091 176.094 -0.084 0.000 1.025 849 V CA -0.773 61.505 62.300 -0.036 0.000 0.859 849 V CB 2.164 33.947 31.823 -0.067 0.000 0.988 849 V HN -0.028 nan 8.190 nan 0.000 0.431 850 L N 4.353 125.528 121.223 -0.080 0.000 2.334 850 L HA 0.710 5.055 4.340 0.008 0.000 0.272 850 L C -0.600 176.171 176.870 -0.164 0.000 1.020 850 L CA -1.081 53.699 54.840 -0.101 0.000 0.812 850 L CB 2.044 44.068 42.059 -0.060 0.000 1.264 850 L HN 0.314 nan 8.230 nan 0.000 0.439 851 V N 1.703 121.500 119.914 -0.195 0.000 2.311 851 V HA 0.159 4.284 4.120 0.008 0.000 0.275 851 V C 0.860 176.876 176.094 -0.129 0.000 1.022 851 V CA -0.465 61.669 62.300 -0.277 0.000 0.830 851 V CB 1.027 32.519 31.823 -0.553 0.000 1.012 851 V HN 0.789 nan 8.190 nan 0.000 0.452 852 K N 3.556 123.873 120.400 -0.139 0.000 1.991 852 K HA -0.000 4.325 4.320 0.008 0.000 0.207 852 K C 0.836 177.446 176.600 0.017 0.000 1.045 852 K CA 1.443 57.658 56.287 -0.120 0.000 0.937 852 K CB 0.254 32.542 32.500 -0.352 0.000 0.720 852 K HN 0.789 nan 8.250 nan 0.000 0.438 853 S N -1.461 114.224 115.700 -0.025 0.000 2.618 853 S HA 0.340 4.815 4.470 0.008 0.000 0.277 853 S C -2.457 172.071 174.600 -0.119 0.000 1.138 853 S CA -1.438 56.739 58.200 -0.037 0.000 0.844 853 S CB 1.819 65.051 63.200 0.053 0.000 1.127 853 S HN -0.126 nan 8.310 nan 0.000 0.474 854 P HA -0.124 nan 4.420 nan 0.000 0.218 854 P C 0.819 178.273 177.300 0.258 0.000 1.154 854 P CA 1.329 64.417 63.100 -0.020 0.000 0.872 854 P CB -0.255 31.471 31.700 0.044 0.000 0.790 855 N N -2.414 116.399 118.700 0.188 0.000 2.295 855 N HA 0.020 4.765 4.740 0.008 0.000 0.221 855 N C -0.102 175.592 175.510 0.307 0.000 1.129 855 N CA -0.092 53.089 53.050 0.217 0.000 0.836 855 N CB -0.780 37.770 38.487 0.105 0.000 1.040 855 N HN 0.428 nan 8.380 nan 0.000 0.494 856 H N -0.476 118.713 119.070 0.198 0.000 3.287 856 H HA 0.358 4.920 4.556 0.010 0.000 0.330 856 H C -1.138 174.248 175.328 0.096 0.000 1.064 856 H CA -0.656 55.505 56.048 0.188 0.000 1.544 856 H CB 0.752 30.594 29.762 0.134 0.000 1.918 856 H HN 0.142 nan 8.280 nan 0.000 0.477 857 V N 1.867 122.003 119.914 0.369 0.000 2.850 857 V HA 0.665 4.790 4.120 0.008 0.000 0.315 857 V C -0.563 175.706 176.094 0.291 0.000 1.064 857 V CA -0.817 61.542 62.300 0.100 0.000 0.979 857 V CB 2.073 33.761 31.823 -0.225 0.000 1.039 857 V HN 0.638 nan 8.190 nan 0.000 0.452 858 K N 2.650 123.123 120.400 0.121 0.000 2.422 858 K HA 0.655 4.980 4.320 0.008 0.000 0.251 858 K C -1.217 175.455 176.600 0.121 0.000 0.933 858 K CA -0.691 55.695 56.287 0.164 0.000 0.798 858 K CB 2.612 35.168 32.500 0.093 0.000 1.238 858 K HN 0.688 nan 8.250 nan 0.000 0.428 859 I N 1.285 121.966 120.570 0.185 0.000 2.472 859 I HA 0.190 4.365 4.170 0.008 0.000 0.290 859 I C 0.558 176.833 176.117 0.263 0.000 1.016 859 I CA -0.062 61.370 61.300 0.221 0.000 1.348 859 I CB 1.535 39.699 38.000 0.273 0.000 1.417 859 I HN 0.545 nan 8.210 nan 0.000 0.521 860 T N 2.179 116.844 114.554 0.186 0.000 2.864 860 T HA 0.297 4.652 4.350 0.008 0.000 0.289 860 T C -0.210 174.454 174.700 -0.060 0.000 1.082 860 T CA -0.094 61.996 62.100 -0.018 0.000 1.009 860 T CB 1.261 70.087 68.868 -0.071 0.000 1.234 860 T HN 0.769 nan 8.240 nan 0.000 0.526 861 D N -0.358 119.815 120.400 -0.378 0.000 3.090 861 D HA -0.141 4.504 4.640 0.008 0.000 0.215 861 D C -0.282 175.737 176.300 -0.469 0.000 1.140 861 D CA 1.156 54.965 54.000 -0.318 0.000 0.937 861 D CB -1.874 38.883 40.800 -0.072 0.000 1.108 861 D HN 0.489 nan 8.370 nan 0.000 0.420 862 F N -1.847 117.817 119.950 -0.477 0.000 2.484 862 F HA 0.497 5.030 4.527 0.010 0.000 0.360 862 F C 1.869 177.471 175.800 -0.329 0.000 1.101 862 F CA 0.211 57.797 58.000 -0.691 0.000 1.251 862 F CB 0.731 39.423 39.000 -0.514 0.000 1.132 862 F HN 0.017 nan 8.300 nan 0.000 0.570 863 G N 2.501 111.256 108.800 -0.075 0.000 2.358 863 G HA2 -0.309 3.656 3.960 0.008 0.000 0.224 863 G HA3 -0.309 3.656 3.960 0.008 0.000 0.224 863 G C 0.877 175.721 174.900 -0.093 0.000 1.073 863 G CA 0.185 45.256 45.100 -0.049 0.000 0.635 863 G HN 0.696 nan 8.290 nan 0.000 0.509 864 L N 0.969 122.117 121.223 -0.125 0.000 2.042 864 L HA -0.051 4.295 4.340 0.008 0.000 0.210 864 L C 3.433 180.268 176.870 -0.058 0.000 1.076 864 L CA 2.246 57.035 54.840 -0.086 0.000 0.749 864 L CB -0.771 41.236 42.059 -0.086 0.000 0.893 864 L HN 0.565 nan 8.230 nan 0.000 0.432 865 A N 0.014 122.793 122.820 -0.070 0.000 1.883 865 A HA -0.279 4.046 4.320 0.008 0.000 0.217 865 A C 2.433 179.962 177.584 -0.092 0.000 1.186 865 A CA 2.006 53.995 52.037 -0.079 0.000 0.624 865 A CB -0.624 18.308 19.000 -0.113 0.000 0.822 865 A HN 0.365 nan 8.150 nan 0.000 0.444 866 R N -1.063 119.373 120.500 -0.106 0.000 2.115 866 R HA -0.075 4.270 4.340 0.008 0.000 0.230 866 R C 1.987 178.264 176.300 -0.038 0.000 1.111 866 R CA 1.362 57.412 56.100 -0.084 0.000 0.976 866 R CB -0.327 29.927 30.300 -0.077 0.000 0.870 866 R HN 0.425 nan 8.270 nan 0.000 0.445 867 L N 0.871 122.075 121.223 -0.031 0.000 2.093 867 L HA -0.096 4.249 4.340 0.008 0.000 0.208 867 L C 1.894 178.777 176.870 0.022 0.000 1.085 867 L CA 1.613 56.452 54.840 -0.001 0.000 0.755 867 L CB -0.171 41.886 42.059 -0.002 0.000 0.904 867 L HN 0.210 nan 8.230 nan 0.000 0.435 868 L N -1.693 119.537 121.223 0.011 0.000 2.202 868 L HA -0.027 4.318 4.340 0.008 0.000 0.205 868 L C 2.379 179.261 176.870 0.020 0.000 1.083 868 L CA 0.693 55.545 54.840 0.020 0.000 0.790 868 L CB -0.361 41.706 42.059 0.014 0.000 0.942 868 L HN 0.252 nan 8.230 nan 0.000 0.452 869 E N -0.117 120.091 120.200 0.012 0.000 2.057 869 E HA 0.154 4.510 4.350 0.008 0.000 0.190 869 E C 0.977 177.594 176.600 0.029 0.000 0.969 869 E CA 0.710 57.129 56.400 0.032 0.000 0.812 869 E CB 0.310 30.035 29.700 0.042 0.000 0.777 869 E HN 0.386 nan 8.360 nan 0.000 0.455 870 G N 1.071 109.878 108.800 0.011 0.000 2.526 870 G HA2 -0.167 3.798 3.960 0.008 0.000 0.250 870 G HA3 -0.167 3.798 3.960 0.008 0.000 0.250 870 G C -0.695 174.215 174.900 0.017 0.000 1.289 870 G CA -0.126 44.981 45.100 0.012 0.000 0.947 870 G HN 0.157 nan 8.290 nan 0.000 0.517 871 D N 0.547 120.957 120.400 0.018 0.000 2.462 871 D HA 0.139 4.784 4.640 0.008 0.000 0.221 871 D C 0.682 176.988 176.300 0.011 0.000 1.173 871 D CA 0.038 54.055 54.000 0.028 0.000 0.831 871 D CB 0.604 41.418 40.800 0.022 0.000 1.001 871 D HN 0.526 nan 8.370 nan 0.000 0.499 872 E N 1.868 122.066 120.200 -0.004 0.000 2.366 872 E HA -0.041 4.314 4.350 0.008 0.000 0.266 872 E C 1.262 177.819 176.600 -0.072 0.000 1.015 872 E CA -0.005 56.379 56.400 -0.026 0.000 0.906 872 E CB 0.959 30.649 29.700 -0.018 0.000 0.979 872 E HN -0.041 nan 8.360 nan 0.000 0.443 873 K N 3.330 123.697 120.400 -0.056 0.000 2.026 873 K HA -0.154 4.172 4.320 0.008 0.000 0.208 873 K C -0.217 176.354 176.600 -0.049 0.000 1.048 873 K CA 1.246 57.498 56.287 -0.059 0.000 0.929 873 K CB 0.170 32.629 32.500 -0.069 0.000 0.713 873 K HN 0.433 nan 8.250 nan 0.000 0.439 874 E N 0.381 120.578 120.200 -0.005 0.000 2.289 874 E HA 0.091 4.446 4.350 0.008 0.000 0.278 874 E C -1.094 175.452 176.600 -0.091 0.000 1.032 874 E CA -0.162 56.263 56.400 0.041 0.000 0.854 874 E CB 0.471 30.226 29.700 0.092 0.000 1.046 874 E HN 0.062 nan 8.360 nan 0.000 0.409 875 Y N 2.591 122.928 120.300 0.061 0.000 2.359 875 Y HA 0.093 4.648 4.550 0.008 0.000 0.330 875 Y C 0.963 176.873 175.900 0.017 0.000 1.143 875 Y CA -0.491 57.625 58.100 0.027 0.000 1.318 875 Y CB 0.337 38.789 38.460 -0.014 0.000 1.234 875 Y HN 0.549 nan 8.280 nan 0.000 0.522 876 N N 1.002 119.809 118.700 0.179 0.000 2.443 876 N HA 0.332 5.077 4.740 0.008 0.000 0.294 876 N C 0.832 176.393 175.510 0.086 0.000 1.289 876 N CA -0.072 53.041 53.050 0.105 0.000 0.966 876 N CB -0.069 38.462 38.487 0.072 0.000 1.122 876 N HN 0.534 nan 8.380 nan 0.000 0.569 877 A N -1.379 121.471 122.820 0.049 0.000 2.121 877 A HA -0.120 4.205 4.320 0.008 0.000 0.218 877 A C 1.517 179.111 177.584 0.016 0.000 1.154 877 A CA 1.572 53.624 52.037 0.025 0.000 0.679 877 A CB -1.033 17.977 19.000 0.016 0.000 0.795 877 A HN 0.791 nan 8.150 nan 0.000 0.458 878 D N -1.617 118.803 120.400 0.032 0.000 2.277 878 D HA 0.276 4.921 4.640 0.008 0.000 0.208 878 D C 1.308 177.616 176.300 0.015 0.000 0.962 878 D CA 1.428 55.443 54.000 0.025 0.000 0.865 878 D CB -0.016 40.807 40.800 0.038 0.000 0.939 878 D HN 0.623 nan 8.370 nan 0.000 0.510 879 G N -1.010 107.809 108.800 0.032 0.000 2.601 879 G HA2 -0.098 3.867 3.960 0.008 0.000 0.252 879 G HA3 -0.098 3.867 3.960 0.008 0.000 0.252 879 G C 0.468 175.379 174.900 0.019 0.000 1.294 879 G CA -0.404 44.663 45.100 -0.054 0.000 0.912 879 G HN 0.615 nan 8.290 nan 0.000 0.574 880 G N -1.325 107.391 108.800 -0.141 0.000 2.502 880 G HA2 0.582 4.547 3.960 0.008 0.000 0.305 880 G HA3 0.582 4.547 3.960 0.008 0.000 0.305 880 G C 0.699 175.615 174.900 0.027 0.000 1.190 880 G CA 0.327 45.450 45.100 0.038 0.000 0.933 880 G HN 0.679 nan 8.290 nan 0.000 0.503 881 K N -0.706 119.729 120.400 0.059 0.000 2.334 881 K HA 0.127 4.452 4.320 0.008 0.000 0.195 881 K C 0.405 177.015 176.600 0.017 0.000 1.045 881 K CA 0.106 56.408 56.287 0.025 0.000 1.004 881 K CB 0.117 32.629 32.500 0.019 0.000 0.837 881 K HN 0.296 nan 8.250 nan 0.000 0.510 882 M N 2.033 121.661 119.600 0.045 0.000 2.242 882 M HA 0.125 4.610 4.480 0.008 0.000 0.344 882 M C -2.255 174.081 176.300 0.061 0.000 1.140 882 M CA -2.350 52.980 55.300 0.051 0.000 1.160 882 M CB 0.107 32.773 32.600 0.108 0.000 1.491 882 M HN -0.137 nan 8.290 nan 0.000 0.459 883 P HA 0.047 nan 4.420 nan 0.000 0.271 883 P C 0.601 178.044 177.300 0.239 0.000 1.226 883 P CA -0.129 63.059 63.100 0.146 0.000 0.765 883 P CB 0.407 32.193 31.700 0.143 0.000 0.835 884 I N 2.926 123.572 120.570 0.127 0.000 2.236 884 I HA -0.254 3.921 4.170 0.008 0.000 0.249 884 I C 1.830 177.994 176.117 0.079 0.000 1.102 884 I CA 1.817 63.139 61.300 0.036 0.000 1.365 884 I CB -0.865 37.093 38.000 -0.069 0.000 1.051 884 I HN 0.477 nan 8.210 nan 0.000 0.420 885 K N -1.010 119.510 120.400 0.201 0.000 2.439 885 K HA -0.130 4.195 4.320 0.008 0.000 0.197 885 K C 1.692 178.314 176.600 0.036 0.000 1.041 885 K CA 0.675 57.007 56.287 0.076 0.000 0.970 885 K CB 0.034 32.538 32.500 0.007 0.000 0.773 885 K HN 0.443 nan 8.250 nan 0.000 0.479 886 W N 0.225 121.609 121.300 0.140 0.000 3.220 886 W HA 0.244 4.910 4.660 0.009 0.000 0.328 886 W C 0.417 177.053 176.519 0.194 0.000 1.205 886 W CA -0.573 56.899 57.345 0.212 0.000 1.773 886 W CB 0.287 29.852 29.460 0.174 0.000 1.086 886 W HN 0.028 nan 8.180 nan 0.000 0.622 887 M N 1.075 120.792 119.600 0.196 0.000 2.216 887 M HA 0.463 4.948 4.480 0.008 0.000 0.356 887 M C 0.477 176.431 176.300 -0.577 0.000 1.205 887 M CA 0.002 55.284 55.300 -0.031 0.000 1.122 887 M CB 1.123 33.705 32.600 -0.029 0.000 1.571 887 M HN -0.161 nan 8.290 nan 0.000 0.464 888 A N 3.786 126.200 122.820 -0.676 0.000 2.462 888 A HA 0.137 4.462 4.320 0.008 0.000 0.243 888 A C 0.709 177.736 177.584 -0.929 0.000 1.076 888 A CA -0.476 50.821 52.037 -1.233 0.000 0.773 888 A CB 0.236 18.983 19.000 -0.421 0.000 1.010 888 A HN 1.051 nan 8.150 nan 0.000 0.493 889 L N 1.555 122.105 121.223 -1.121 0.000 2.043 889 L HA -0.216 4.129 4.340 0.008 0.000 0.212 889 L C 2.594 179.352 176.870 -0.187 0.000 1.075 889 L CA 2.851 57.388 54.840 -0.505 0.000 0.752 889 L CB -0.594 41.303 42.059 -0.269 0.000 0.891 889 L HN 0.895 nan 8.230 nan 0.000 0.432 890 E N -1.493 118.616 120.200 -0.151 0.000 2.268 890 E HA -0.199 4.156 4.350 0.008 0.000 0.195 890 E C 1.964 178.526 176.600 -0.062 0.000 0.995 890 E CA 1.573 57.961 56.400 -0.020 0.000 0.836 890 E CB -1.061 28.624 29.700 -0.025 0.000 0.763 890 E HN 0.602 nan 8.360 nan 0.000 0.491 891 C N 0.690 119.846 119.300 -0.240 0.000 2.563 891 C HA 0.282 4.747 4.460 0.008 0.000 0.268 891 C C 2.604 177.509 174.990 -0.141 0.000 1.365 891 C CA -0.399 58.403 59.018 -0.359 0.000 1.754 891 C CB -0.818 26.448 27.740 -0.789 0.000 1.932 891 C HN 0.383 nan 8.230 nan 0.000 0.536 892 I N 0.603 121.045 120.570 -0.212 0.000 2.202 892 I HA -0.203 3.973 4.170 0.008 0.000 0.242 892 I C 2.586 178.537 176.117 -0.276 0.000 1.091 892 I CA 1.457 62.568 61.300 -0.314 0.000 1.368 892 I CB -0.598 37.121 38.000 -0.468 0.000 1.058 892 I HN 0.498 nan 8.210 nan 0.000 0.410 893 H N -0.653 118.354 119.070 -0.106 0.000 2.372 893 H HA 0.055 4.616 4.556 0.009 0.000 0.301 893 H C -0.141 174.939 175.328 -0.413 0.000 1.065 893 H CA 1.129 57.021 56.048 -0.260 0.000 1.364 893 H CB 0.186 29.783 29.762 -0.275 0.000 1.406 893 H HN 0.226 nan 8.280 nan 0.000 0.521 894 Y N -0.764 119.660 120.300 0.206 0.000 2.644 894 Y HA 0.345 4.900 4.550 0.008 0.000 0.338 894 Y C 0.274 176.070 175.900 -0.174 0.000 1.119 894 Y CA -1.121 56.956 58.100 -0.037 0.000 1.060 894 Y CB 1.207 39.632 38.460 -0.059 0.000 1.294 894 Y HN -0.294 nan 8.280 nan 0.000 0.472 895 R N 1.594 121.973 120.500 -0.201 0.000 2.441 895 R HA 0.178 4.523 4.340 0.008 0.000 0.300 895 R C -0.703 175.562 176.300 -0.057 0.000 1.284 895 R CA 0.048 56.086 56.100 -0.104 0.000 1.069 895 R CB -0.111 30.203 30.300 0.023 0.000 1.087 895 R HN 0.487 nan 8.270 nan 0.000 0.519 896 K N 2.927 123.201 120.400 -0.211 0.000 3.174 896 K HA 0.174 4.499 4.320 0.008 0.000 0.207 896 K C -0.863 175.639 176.600 -0.162 0.000 1.190 896 K CA -0.248 55.965 56.287 -0.122 0.000 1.054 896 K CB 0.488 32.941 32.500 -0.078 0.000 1.154 896 K HN 0.264 nan 8.250 nan 0.000 0.495 897 F N 1.618 121.586 119.950 0.031 0.000 2.472 897 F HA 0.071 4.604 4.527 0.009 0.000 0.364 897 F C 1.296 177.089 175.800 -0.012 0.000 1.090 897 F CA 0.243 58.263 58.000 0.033 0.000 1.188 897 F CB 0.732 39.760 39.000 0.047 0.000 1.105 897 F HN 0.155 nan 8.300 nan 0.000 0.536 898 T N -1.318 113.328 114.554 0.154 0.000 2.778 898 T HA 0.279 4.634 4.350 0.008 0.000 0.293 898 T C 0.815 175.542 174.700 0.045 0.000 1.144 898 T CA -0.844 61.258 62.100 0.002 0.000 1.010 898 T CB 1.198 70.081 68.868 0.025 0.000 1.325 898 T HN 0.495 nan 8.240 nan 0.000 0.515 899 H N 0.265 119.455 119.070 0.199 0.000 2.387 899 H HA -0.060 4.501 4.556 0.008 0.000 0.299 899 H C 2.081 177.531 175.328 0.202 0.000 1.099 899 H CA 1.713 57.915 56.048 0.256 0.000 1.315 899 H CB -0.044 29.851 29.762 0.221 0.000 1.380 899 H HN 0.498 nan 8.280 nan 0.000 0.513 900 Q N 0.616 120.545 119.800 0.214 0.000 2.224 900 Q HA -0.070 4.275 4.340 0.008 0.000 0.203 900 Q C 2.447 178.565 176.000 0.196 0.000 0.970 900 Q CA 1.175 57.054 55.803 0.127 0.000 0.865 900 Q CB -0.238 28.557 28.738 0.095 0.000 0.922 900 Q HN 0.577 nan 8.270 nan 0.000 0.445 901 S N 0.675 116.507 115.700 0.220 0.000 2.387 901 S HA -0.116 4.359 4.470 0.008 0.000 0.226 901 S C 1.426 176.256 174.600 0.383 0.000 1.026 901 S CA 0.982 59.335 58.200 0.255 0.000 0.972 901 S CB -0.138 63.153 63.200 0.152 0.000 0.814 901 S HN 0.122 nan 8.310 nan 0.000 0.477 902 D N 1.607 122.258 120.400 0.418 0.000 2.182 902 D HA -0.044 4.601 4.640 0.008 0.000 0.201 902 D C 2.020 178.670 176.300 0.584 0.000 0.986 902 D CA 0.820 55.138 54.000 0.529 0.000 0.847 902 D CB -0.508 40.668 40.800 0.627 0.000 0.942 902 D HN 0.314 nan 8.370 nan 0.000 0.467 903 V N 0.614 120.725 119.914 0.329 0.000 2.343 903 V HA -0.202 3.923 4.120 0.008 0.000 0.247 903 V C 2.158 178.456 176.094 0.339 0.000 1.051 903 V CA 1.250 63.588 62.300 0.063 0.000 1.036 903 V CB -0.421 31.223 31.823 -0.299 0.000 0.654 903 V HN 0.387 nan 8.190 nan 0.000 0.451 904 W N 1.311 122.750 121.300 0.232 0.000 2.315 904 W HA -0.252 4.412 4.660 0.008 0.000 0.323 904 W C 2.623 179.421 176.519 0.465 0.000 1.233 904 W CA 2.450 60.015 57.345 0.367 0.000 1.267 904 W CB -0.836 28.817 29.460 0.322 0.000 1.160 904 W HN 0.337 nan 8.180 nan 0.000 0.474 905 S N -0.235 115.944 115.700 0.799 0.000 2.383 905 S HA -0.289 4.186 4.470 0.008 0.000 0.229 905 S C 1.494 176.448 174.600 0.589 0.000 1.030 905 S CA 1.748 60.356 58.200 0.679 0.000 1.002 905 S CB -1.123 62.400 63.200 0.539 0.000 0.829 905 S HN 0.451 nan 8.310 nan 0.000 0.467 906 Y N 2.457 123.023 120.300 0.442 0.000 2.145 906 Y HA -0.100 4.455 4.550 0.009 0.000 0.286 906 Y C 2.424 178.507 175.900 0.305 0.000 1.145 906 Y CA 1.348 59.672 58.100 0.374 0.000 1.148 906 Y CB -0.999 37.731 38.460 0.450 0.000 0.981 906 Y HN 0.213 nan 8.280 nan 0.000 0.507 907 G N -0.403 108.602 108.800 0.341 0.000 2.469 907 G HA2 -0.269 3.696 3.960 0.008 0.000 0.219 907 G HA3 -0.269 3.696 3.960 0.008 0.000 0.219 907 G C 1.638 176.808 174.900 0.449 0.000 1.150 907 G CA 1.604 46.779 45.100 0.125 0.000 0.763 907 G HN 0.383 nan 8.290 nan 0.000 0.561 908 V N 0.720 120.975 119.914 0.568 0.000 2.453 908 V HA -0.135 3.990 4.120 0.008 0.000 0.247 908 V C 3.101 179.392 176.094 0.329 0.000 1.048 908 V CA 2.193 64.693 62.300 0.332 0.000 1.049 908 V CB -0.839 31.006 31.823 0.036 0.000 0.672 908 V HN 0.370 nan 8.190 nan 0.000 0.457 909 T N 1.596 116.360 114.554 0.350 0.000 2.746 909 T HA -0.151 4.204 4.350 0.008 0.000 0.267 909 T C 1.824 176.595 174.700 0.118 0.000 1.039 909 T CA 2.137 64.406 62.100 0.283 0.000 1.142 909 T CB -0.340 68.641 68.868 0.188 0.000 0.866 909 T HN 0.700 nan 8.240 nan 0.000 0.444 910 I N -2.013 118.532 120.570 -0.041 0.000 2.761 910 I HA 0.086 4.261 4.170 0.008 0.000 0.261 910 I C 2.340 178.495 176.117 0.063 0.000 1.198 910 I CA 0.634 61.864 61.300 -0.117 0.000 1.482 910 I CB -0.469 37.300 38.000 -0.386 0.000 1.100 910 I HN 0.212 nan 8.210 nan 0.000 0.445 911 W N 2.631 123.951 121.300 0.033 0.000 2.381 911 W HA -0.123 4.542 4.660 0.008 0.000 0.301 911 W C 2.283 178.819 176.519 0.028 0.000 1.205 911 W CA 1.776 59.166 57.345 0.076 0.000 1.285 911 W CB 0.006 29.567 29.460 0.168 0.000 1.133 911 W HN 0.112 nan 8.180 nan 0.000 0.521 912 E N 0.117 120.500 120.200 0.305 0.000 2.085 912 E HA -0.272 4.083 4.350 0.008 0.000 0.194 912 E C 2.129 178.723 176.600 -0.009 0.000 0.994 912 E CA 1.938 58.444 56.400 0.178 0.000 0.801 912 E CB -0.589 29.303 29.700 0.319 0.000 0.743 912 E HN 0.377 nan 8.360 nan 0.000 0.453 913 L N -0.053 121.159 121.223 -0.020 0.000 2.072 913 L HA -0.134 4.212 4.340 0.008 0.000 0.205 913 L C 2.370 179.048 176.870 -0.320 0.000 1.079 913 L CA 0.562 55.358 54.840 -0.073 0.000 0.752 913 L CB -0.348 41.721 42.059 0.017 0.000 0.906 913 L HN 0.203 nan 8.230 nan 0.000 0.436 914 M N -0.236 119.163 119.600 -0.335 0.000 2.460 914 M HA -0.059 4.426 4.480 0.008 0.000 0.263 914 M C 1.960 177.936 176.300 -0.539 0.000 1.071 914 M CA 1.390 56.421 55.300 -0.448 0.000 1.096 914 M CB -1.473 30.964 32.600 -0.271 0.000 1.408 914 M HN 0.377 nan 8.290 nan 0.000 0.463 915 T N -4.211 110.025 114.554 -0.530 0.000 3.145 915 T HA 0.210 4.566 4.350 0.008 0.000 0.255 915 T C 0.317 174.982 174.700 -0.059 0.000 1.039 915 T CA -0.498 61.362 62.100 -0.400 0.000 0.928 915 T CB -0.739 67.666 68.868 -0.773 0.000 1.029 915 T HN 0.196 nan 8.240 nan 0.000 0.554 916 F N 1.811 121.711 119.950 -0.083 0.000 2.969 916 F HA -0.047 4.484 4.527 0.008 0.000 0.273 916 F C 1.368 177.208 175.800 0.067 0.000 0.986 916 F CA 0.923 58.929 58.000 0.010 0.000 0.926 916 F CB -2.100 36.883 39.000 -0.027 0.000 0.887 916 F HN 0.644 nan 8.300 nan 0.000 0.816 917 G N -0.658 108.255 108.800 0.188 0.000 2.140 917 G HA2 0.086 4.051 3.960 0.008 0.000 0.211 917 G HA3 0.086 4.051 3.960 0.008 0.000 0.211 917 G C 0.557 175.575 174.900 0.196 0.000 1.013 917 G CA -0.040 45.197 45.100 0.228 0.000 0.705 917 G HN 1.376 nan 8.290 nan 0.000 0.508 918 G N -0.239 108.606 108.800 0.075 0.000 2.544 918 G HA2 0.456 4.421 3.960 0.008 0.000 0.242 918 G HA3 0.456 4.421 3.960 0.008 0.000 0.242 918 G C 0.156 175.222 174.900 0.276 0.000 1.247 918 G CA -0.258 44.882 45.100 0.066 0.000 0.840 918 G HN 0.432 nan 8.290 nan 0.000 0.578 919 K N 2.858 123.433 120.400 0.292 0.000 2.262 919 K HA 0.237 4.562 4.320 0.008 0.000 0.282 919 K C -2.380 174.357 176.600 0.228 0.000 1.066 919 K CA -1.382 55.074 56.287 0.282 0.000 0.901 919 K CB 1.623 34.246 32.500 0.205 0.000 1.089 919 K HN 0.251 nan 8.250 nan 0.000 0.476 920 P HA -0.088 nan 4.420 nan 0.000 0.265 920 P C -1.051 176.038 177.300 -0.351 0.000 1.193 920 P CA 0.082 62.828 63.100 -0.589 0.000 0.765 920 P CB 0.033 31.184 31.700 -0.914 0.000 0.823 921 Y N -0.299 119.789 120.300 -0.353 0.000 2.967 921 Y HA -0.280 4.275 4.550 0.008 0.000 0.208 921 Y C 0.786 176.636 175.900 -0.085 0.000 1.214 921 Y CA 0.117 58.093 58.100 -0.207 0.000 0.915 921 Y CB -2.297 36.026 38.460 -0.228 0.000 1.218 921 Y HN 0.370 nan 8.280 nan 0.000 0.472 922 D N 0.876 121.312 120.400 0.060 0.000 2.434 922 D HA 0.315 4.960 4.640 0.008 0.000 0.252 922 D C 1.307 177.653 176.300 0.075 0.000 1.185 922 D CA 1.955 56.007 54.000 0.087 0.000 0.886 922 D CB 0.605 41.470 40.800 0.107 0.000 1.148 922 D HN 0.679 nan 8.370 nan 0.000 0.483 923 G N 3.835 112.677 108.800 0.069 0.000 2.336 923 G HA2 -0.285 3.680 3.960 0.008 0.000 0.233 923 G HA3 -0.285 3.680 3.960 0.008 0.000 0.233 923 G C 0.728 175.651 174.900 0.039 0.000 1.053 923 G CA 0.088 45.219 45.100 0.051 0.000 0.625 923 G HN 0.597 nan 8.290 nan 0.000 0.511 924 I N 4.755 125.351 120.570 0.043 0.000 2.662 924 I HA 0.202 4.378 4.170 0.008 0.000 0.285 924 I C -1.330 174.787 176.117 -0.000 0.000 1.161 924 I CA -1.267 60.044 61.300 0.018 0.000 1.415 924 I CB 0.554 38.565 38.000 0.019 0.000 1.385 924 I HN 0.064 nan 8.210 nan 0.000 0.552 925 P HA 0.034 nan 4.420 nan 0.000 0.271 925 P C 0.837 178.107 177.300 -0.051 0.000 1.216 925 P CA -0.298 62.790 63.100 -0.021 0.000 0.776 925 P CB 0.624 32.311 31.700 -0.021 0.000 0.881 926 T N -0.670 113.857 114.554 -0.045 0.000 2.977 926 T HA -0.187 4.168 4.350 0.008 0.000 0.271 926 T C 1.936 176.572 174.700 -0.106 0.000 1.105 926 T CA 1.552 63.608 62.100 -0.074 0.000 1.116 926 T CB -0.922 67.919 68.868 -0.045 0.000 0.878 926 T HN 0.429 nan 8.240 nan 0.000 0.509 927 R N 1.656 122.103 120.500 -0.088 0.000 2.115 927 R HA 0.093 4.439 4.340 0.008 0.000 0.230 927 R C 2.189 178.424 176.300 -0.107 0.000 1.111 927 R CA 1.615 57.658 56.100 -0.095 0.000 0.976 927 R CB -1.234 29.025 30.300 -0.069 0.000 0.870 927 R HN 0.779 nan 8.270 nan 0.000 0.445 928 E N 0.072 120.209 120.200 -0.105 0.000 2.299 928 E HA 0.048 4.403 4.350 0.008 0.000 0.193 928 E C 1.903 178.412 176.600 -0.152 0.000 0.998 928 E CA 0.336 56.672 56.400 -0.107 0.000 0.851 928 E CB 0.079 29.730 29.700 -0.083 0.000 0.795 928 E HN 0.390 nan 8.360 nan 0.000 0.492 929 I N 1.561 122.007 120.570 -0.207 0.000 2.113 929 I HA -0.235 3.940 4.170 0.008 0.000 0.242 929 I C -0.630 175.332 176.117 -0.258 0.000 1.064 929 I CA 1.682 62.797 61.300 -0.308 0.000 1.320 929 I CB -2.354 35.422 38.000 -0.373 0.000 1.028 929 I HN 0.046 nan 8.210 nan 0.000 0.406 930 P HA -0.155 nan 4.420 nan 0.000 0.218 930 P C 1.315 178.553 177.300 -0.103 0.000 1.148 930 P CA 1.615 64.589 63.100 -0.211 0.000 0.822 930 P CB 0.004 31.532 31.700 -0.286 0.000 0.784 931 D N -0.938 119.406 120.400 -0.093 0.000 2.103 931 D HA -0.094 4.551 4.640 0.008 0.000 0.199 931 D C 1.887 178.157 176.300 -0.049 0.000 0.978 931 D CA 0.870 54.841 54.000 -0.049 0.000 0.829 931 D CB -0.610 40.162 40.800 -0.048 0.000 0.981 931 D HN -0.010 nan 8.370 nan 0.000 0.464 932 L N 0.053 121.224 121.223 -0.086 0.000 2.012 932 L HA -0.162 4.183 4.340 0.008 0.000 0.210 932 L C 2.638 179.475 176.870 -0.055 0.000 1.073 932 L CA 0.800 55.592 54.840 -0.079 0.000 0.748 932 L CB -0.581 41.399 42.059 -0.131 0.000 0.891 932 L HN 0.177 nan 8.230 nan 0.000 0.431 933 L N -0.409 120.766 121.223 -0.079 0.000 2.079 933 L HA -0.227 4.118 4.340 0.008 0.000 0.210 933 L C 2.437 179.341 176.870 0.057 0.000 1.081 933 L CA 1.368 56.210 54.840 0.003 0.000 0.752 933 L CB -0.481 41.576 42.059 -0.003 0.000 0.896 933 L HN 0.324 nan 8.230 nan 0.000 0.433 934 E N -0.149 120.072 120.200 0.035 0.000 2.285 934 E HA -0.140 4.215 4.350 0.008 0.000 0.194 934 E C 1.718 178.340 176.600 0.037 0.000 0.997 934 E CA 0.523 56.953 56.400 0.050 0.000 0.845 934 E CB 0.168 29.898 29.700 0.050 0.000 0.782 934 E HN 0.402 nan 8.360 nan 0.000 0.491 935 K N -0.611 119.803 120.400 0.023 0.000 2.444 935 K HA 0.071 4.396 4.320 0.008 0.000 0.193 935 K C 0.885 177.503 176.600 0.031 0.000 1.024 935 K CA 0.471 56.770 56.287 0.021 0.000 1.077 935 K CB 0.797 33.302 32.500 0.009 0.000 0.833 935 K HN 0.210 nan 8.250 nan 0.000 0.517 936 G N 2.067 110.893 108.800 0.044 0.000 2.179 936 G HA2 -0.277 3.688 3.960 0.008 0.000 0.220 936 G HA3 -0.277 3.688 3.960 0.008 0.000 0.220 936 G C -0.143 174.790 174.900 0.056 0.000 0.990 936 G CA -0.015 45.119 45.100 0.057 0.000 0.646 936 G HN 0.377 nan 8.290 nan 0.000 0.517 937 E N 1.172 121.396 120.200 0.041 0.000 2.465 937 E HA 0.476 4.831 4.350 0.008 0.000 0.260 937 E C 0.799 177.430 176.600 0.051 0.000 0.980 937 E CA 0.272 56.697 56.400 0.042 0.000 0.927 937 E CB 0.365 30.075 29.700 0.017 0.000 0.934 937 E HN 0.329 nan 8.360 nan 0.000 0.459 938 R N 3.142 123.667 120.500 0.042 0.000 2.855 938 R HA 0.423 4.768 4.340 0.008 0.000 0.266 938 R C -0.584 175.610 176.300 -0.178 0.000 1.034 938 R CA -1.135 54.921 56.100 -0.073 0.000 0.944 938 R CB 0.532 30.838 30.300 0.010 0.000 1.219 938 R HN 0.607 nan 8.270 nan 0.000 0.474 939 L N 3.682 124.527 121.223 -0.629 0.000 2.485 939 L HA 0.130 4.475 4.340 0.008 0.000 0.275 939 L C -1.546 175.302 176.870 -0.037 0.000 1.207 939 L CA -0.980 53.394 54.840 -0.776 0.000 0.855 939 L CB 0.159 41.209 42.059 -1.681 0.000 1.114 939 L HN 0.271 nan 8.230 nan 0.000 0.485 940 P HA 0.006 nan 4.420 nan 0.000 0.274 940 P C -1.250 176.150 177.300 0.167 0.000 1.246 940 P CA -0.642 62.574 63.100 0.194 0.000 0.795 940 P CB 0.582 32.372 31.700 0.149 0.000 1.006 941 Q N 1.501 121.054 119.800 -0.412 0.000 2.281 941 Q HA 0.194 4.539 4.340 0.008 0.000 0.267 941 Q C -2.018 173.829 176.000 -0.255 0.000 1.053 941 Q CA -1.641 53.651 55.803 -0.851 0.000 0.905 941 Q CB -0.200 27.918 28.738 -1.033 0.000 1.195 941 Q HN 0.256 nan 8.270 nan 0.000 0.398 942 P HA 0.040 nan 4.420 nan 0.000 0.268 942 P C -2.255 174.976 177.300 -0.115 0.000 1.204 942 P CA -1.062 61.938 63.100 -0.166 0.000 0.768 942 P CB 0.574 32.115 31.700 -0.265 0.000 0.842 943 P HA -0.192 nan 4.420 nan 0.000 0.216 943 P C 1.304 178.590 177.300 -0.023 0.000 1.154 943 P CA 1.350 64.425 63.100 -0.043 0.000 0.865 943 P CB -0.436 31.252 31.700 -0.019 0.000 0.789 944 I N -4.576 115.986 120.570 -0.013 0.000 3.111 944 I HA 0.014 4.189 4.170 0.008 0.000 0.272 944 I C 0.332 176.455 176.117 0.010 0.000 1.268 944 I CA 0.380 61.687 61.300 0.012 0.000 1.467 944 I CB -0.853 37.170 38.000 0.038 0.000 1.087 944 I HN -0.212 nan 8.210 nan 0.000 0.467 945 C N 3.395 122.694 119.300 -0.002 0.000 2.499 945 C HA 0.353 4.819 4.460 0.008 0.000 0.386 945 C C 1.376 176.402 174.990 0.059 0.000 1.293 945 C CA -0.321 58.724 59.018 0.045 0.000 1.884 945 C CB -0.045 27.732 27.740 0.061 0.000 2.509 945 C HN 0.576 nan 8.230 nan 0.000 0.566 946 T N 1.309 115.923 114.554 0.101 0.000 2.813 946 T HA 0.175 4.530 4.350 0.008 0.000 0.297 946 T C 1.318 176.103 174.700 0.142 0.000 1.036 946 T CA -0.542 61.619 62.100 0.102 0.000 1.044 946 T CB 0.587 69.525 68.868 0.117 0.000 0.993 946 T HN 0.618 nan 8.240 nan 0.000 0.535 947 I N 0.536 121.182 120.570 0.127 0.000 2.423 947 I HA -0.203 3.972 4.170 0.008 0.000 0.254 947 I C 1.557 177.763 176.117 0.149 0.000 1.151 947 I CA 1.678 63.076 61.300 0.163 0.000 1.421 947 I CB -0.336 37.737 38.000 0.121 0.000 1.079 947 I HN 0.738 nan 8.210 nan 0.000 0.431 948 D N -0.116 120.371 120.400 0.145 0.000 2.116 948 D HA -0.217 4.428 4.640 0.008 0.000 0.193 948 D C 2.179 178.514 176.300 0.060 0.000 0.998 948 D CA 1.684 55.757 54.000 0.122 0.000 0.836 948 D CB -0.127 40.842 40.800 0.282 0.000 0.951 948 D HN 0.209 nan 8.370 nan 0.000 0.449 949 V N -0.104 119.892 119.914 0.137 0.000 2.407 949 V HA -0.207 3.918 4.120 0.008 0.000 0.245 949 V C 1.905 178.099 176.094 0.166 0.000 1.041 949 V CA 1.096 63.484 62.300 0.147 0.000 1.040 949 V CB -0.578 31.387 31.823 0.237 0.000 0.671 949 V HN 0.231 nan 8.190 nan 0.000 0.455 950 Y N 0.246 120.577 120.300 0.051 0.000 2.224 950 Y HA -0.229 4.326 4.550 0.008 0.000 0.289 950 Y C 2.480 178.359 175.900 -0.036 0.000 1.146 950 Y CA 1.509 59.634 58.100 0.042 0.000 1.182 950 Y CB -0.209 38.296 38.460 0.076 0.000 0.983 950 Y HN 0.120 nan 8.280 nan 0.000 0.524 951 M N -1.121 118.420 119.600 -0.098 0.000 2.175 951 M HA -0.164 4.321 4.480 0.008 0.000 0.264 951 M C 2.215 178.349 176.300 -0.277 0.000 1.063 951 M CA 0.997 56.161 55.300 -0.225 0.000 1.119 951 M CB -1.423 31.111 32.600 -0.110 0.000 1.377 951 M HN 0.155 nan 8.290 nan 0.000 0.415 952 V N 0.399 120.178 119.914 -0.225 0.000 2.252 952 V HA -0.331 3.794 4.120 0.008 0.000 0.249 952 V C 2.527 178.425 176.094 -0.327 0.000 1.056 952 V CA 1.906 64.054 62.300 -0.254 0.000 1.022 952 V CB -0.661 30.988 31.823 -0.289 0.000 0.641 952 V HN 0.414 nan 8.190 nan 0.000 0.445 953 M N -0.641 118.742 119.600 -0.363 0.000 2.073 953 M HA -0.211 4.274 4.480 0.008 0.000 0.258 953 M C 2.190 177.633 176.300 -1.428 0.000 1.070 953 M CA 2.003 56.826 55.300 -0.794 0.000 1.103 953 M CB -0.528 31.747 32.600 -0.542 0.000 1.321 953 M HN 0.235 nan 8.290 nan 0.000 0.405 954 V N 0.290 119.599 119.914 -1.009 0.000 2.332 954 V HA -0.309 3.816 4.120 0.008 0.000 0.248 954 V C 2.048 177.817 176.094 -0.542 0.000 1.055 954 V CA 1.911 63.783 62.300 -0.714 0.000 1.038 954 V CB -0.716 30.788 31.823 -0.532 0.000 0.651 954 V HN 0.456 nan 8.190 nan 0.000 0.450 955 K N -0.913 119.213 120.400 -0.457 0.000 2.281 955 K HA -0.176 4.149 4.320 0.008 0.000 0.203 955 K C 2.002 178.395 176.600 -0.344 0.000 1.046 955 K CA 1.529 57.627 56.287 -0.316 0.000 0.938 955 K CB -0.445 31.907 32.500 -0.248 0.000 0.737 955 K HN 0.466 nan 8.250 nan 0.000 0.458 956 C N -0.267 118.693 119.300 -0.565 0.000 2.472 956 C HA -0.027 4.438 4.460 0.008 0.000 0.278 956 C C 0.789 175.476 174.990 -0.505 0.000 1.447 956 C CA -0.094 58.616 59.018 -0.513 0.000 1.773 956 C CB -0.677 26.692 27.740 -0.619 0.000 1.793 956 C HN 0.564 nan 8.230 nan 0.000 0.544 957 W N -0.485 120.470 121.300 -0.576 0.000 2.570 957 W HA 0.420 5.085 4.660 0.008 0.000 0.410 957 W C -0.003 176.226 176.519 -0.484 0.000 0.889 957 W CA -1.204 55.468 57.345 -1.122 0.000 2.386 957 W CB -0.957 27.788 29.460 -1.191 0.000 1.228 957 W HN 0.118 nan 8.180 nan 0.000 0.692 958 M N 0.830 120.410 119.600 -0.032 0.000 2.243 958 M HA 0.040 4.525 4.480 0.008 0.000 0.341 958 M C 1.518 177.961 176.300 0.240 0.000 1.130 958 M CA -0.170 55.174 55.300 0.075 0.000 1.162 958 M CB 0.812 33.427 32.600 0.025 0.000 1.497 958 M HN -0.147 nan 8.290 nan 0.000 0.456 959 I N 0.638 121.333 120.570 0.208 0.000 2.127 959 I HA -0.201 3.974 4.170 0.008 0.000 0.241 959 I C 0.990 177.211 176.117 0.173 0.000 1.075 959 I CA 1.271 62.705 61.300 0.222 0.000 1.334 959 I CB -0.854 37.229 38.000 0.138 0.000 1.040 959 I HN 0.614 nan 8.210 nan 0.000 0.405 960 D N 1.333 121.801 120.400 0.114 0.000 2.363 960 D HA 0.149 4.795 4.640 0.008 0.000 0.263 960 D C 1.127 177.485 176.300 0.096 0.000 1.258 960 D CA 0.392 54.441 54.000 0.082 0.000 0.907 960 D CB 1.401 42.230 40.800 0.048 0.000 1.107 960 D HN 0.186 nan 8.370 nan 0.000 0.495 961 A N 4.400 127.280 122.820 0.100 0.000 1.972 961 A HA -0.192 4.133 4.320 0.008 0.000 0.219 961 A C 1.716 179.338 177.584 0.063 0.000 1.169 961 A CA 1.184 53.284 52.037 0.105 0.000 0.635 961 A CB -0.069 18.986 19.000 0.092 0.000 0.810 961 A HN 0.554 nan 8.150 nan 0.000 0.446 962 D N -0.392 120.034 120.400 0.042 0.000 2.269 962 D HA -0.019 4.626 4.640 0.008 0.000 0.208 962 D C 1.874 178.177 176.300 0.005 0.000 0.963 962 D CA 1.117 55.129 54.000 0.021 0.000 0.864 962 D CB -0.092 40.719 40.800 0.018 0.000 0.936 962 D HN 0.355 nan 8.370 nan 0.000 0.505 963 S N -0.011 115.695 115.700 0.009 0.000 2.522 963 S HA 0.052 4.528 4.470 0.008 0.000 0.227 963 S C 0.886 175.466 174.600 -0.033 0.000 0.986 963 S CA 0.029 58.223 58.200 -0.009 0.000 0.929 963 S CB 0.425 63.626 63.200 0.001 0.000 0.769 963 S HN 0.211 nan 8.310 nan 0.000 0.529 964 R N 1.769 122.252 120.500 -0.028 0.000 2.679 964 R HA 0.237 4.582 4.340 0.008 0.000 0.269 964 R C -2.731 173.503 176.300 -0.110 0.000 1.076 964 R CA -1.606 54.452 56.100 -0.070 0.000 1.160 964 R CB -0.305 29.973 30.300 -0.036 0.000 1.054 964 R HN 0.040 nan 8.270 nan 0.000 0.507 965 P HA -0.005 nan 4.420 nan 0.000 0.268 965 P C -0.823 176.340 177.300 -0.229 0.000 1.205 965 P CA 0.105 63.101 63.100 -0.172 0.000 0.771 965 P CB 0.530 32.118 31.700 -0.187 0.000 0.858 966 K N 2.346 122.636 120.400 -0.182 0.000 2.202 966 K HA 0.159 4.485 4.320 0.008 0.000 0.264 966 K C 1.215 177.682 176.600 -0.222 0.000 1.010 966 K CA -0.076 56.092 56.287 -0.198 0.000 0.940 966 K CB -0.052 32.398 32.500 -0.084 0.000 0.983 966 K HN 0.422 nan 8.250 nan 0.000 0.475 967 F N 1.982 121.874 119.950 -0.096 0.000 2.154 967 F HA -0.325 4.207 4.527 0.009 0.000 0.301 967 F C 2.670 178.406 175.800 -0.106 0.000 1.087 967 F CA 2.255 60.167 58.000 -0.145 0.000 1.274 967 F CB -0.467 38.455 39.000 -0.130 0.000 1.009 967 F HN 0.677 nan 8.300 nan 0.000 0.485 968 K N 0.641 121.099 120.400 0.096 0.000 2.063 968 K HA -0.237 4.088 4.320 0.008 0.000 0.208 968 K C 1.699 178.304 176.600 0.008 0.000 1.048 968 K CA 2.074 58.386 56.287 0.043 0.000 0.928 968 K CB -1.203 31.308 32.500 0.019 0.000 0.713 968 K HN 0.481 nan 8.250 nan 0.000 0.442 969 E N 0.007 120.189 120.200 -0.030 0.000 2.107 969 E HA 0.022 4.377 4.350 0.008 0.000 0.191 969 E C 2.194 178.753 176.600 -0.069 0.000 0.982 969 E CA 0.980 57.343 56.400 -0.061 0.000 0.809 969 E CB -0.161 29.485 29.700 -0.091 0.000 0.756 969 E HN 0.471 nan 8.360 nan 0.000 0.459 970 L N 0.616 121.806 121.223 -0.055 0.000 2.056 970 L HA -0.167 4.178 4.340 0.008 0.000 0.207 970 L C 2.553 179.512 176.870 0.147 0.000 1.078 970 L CA 1.082 55.923 54.840 0.002 0.000 0.749 970 L CB -0.407 41.614 42.059 -0.063 0.000 0.901 970 L HN 0.152 nan 8.230 nan 0.000 0.433 971 A N -0.124 122.768 122.820 0.120 0.000 1.898 971 A HA -0.141 4.185 4.320 0.008 0.000 0.216 971 A C 2.502 180.149 177.584 0.105 0.000 1.181 971 A CA 1.671 53.798 52.037 0.150 0.000 0.620 971 A CB -0.700 18.365 19.000 0.108 0.000 0.819 971 A HN 0.394 nan 8.150 nan 0.000 0.442 972 A N -0.385 122.459 122.820 0.039 0.000 1.930 972 A HA -0.096 4.229 4.320 0.008 0.000 0.217 972 A C 1.979 179.538 177.584 -0.042 0.000 1.175 972 A CA 2.059 54.098 52.037 0.003 0.000 0.627 972 A CB -0.403 18.588 19.000 -0.015 0.000 0.815 972 A HN 0.546 nan 8.150 nan 0.000 0.443 973 E N -0.637 119.498 120.200 -0.108 0.000 2.046 973 E HA -0.105 4.250 4.350 0.008 0.000 0.190 973 E C 1.471 177.909 176.600 -0.269 0.000 0.982 973 E CA 1.310 57.562 56.400 -0.246 0.000 0.800 973 E CB -0.456 29.015 29.700 -0.381 0.000 0.756 973 E HN 0.511 nan 8.360 nan 0.000 0.449 974 F N 0.411 120.322 119.950 -0.065 0.000 2.293 974 F HA -0.022 4.511 4.527 0.010 0.000 0.300 974 F C 2.567 178.334 175.800 -0.054 0.000 1.086 974 F CA 0.975 58.940 58.000 -0.058 0.000 1.375 974 F CB -0.627 38.387 39.000 0.023 0.000 1.045 974 F HN -0.013 nan 8.300 nan 0.000 0.516 975 S N 0.329 116.107 115.700 0.130 0.000 2.353 975 S HA -0.254 4.221 4.470 0.008 0.000 0.222 975 S C 2.134 176.748 174.600 0.023 0.000 1.035 975 S CA 1.893 60.132 58.200 0.066 0.000 1.025 975 S CB -0.299 62.929 63.200 0.047 0.000 0.902 975 S HN 0.482 nan 8.310 nan 0.000 0.440 976 R N 0.780 121.266 120.500 -0.023 0.000 2.115 976 R HA 0.125 4.470 4.340 0.008 0.000 0.226 976 R C 2.189 178.459 176.300 -0.049 0.000 1.100 976 R CA 1.305 57.384 56.100 -0.034 0.000 0.980 976 R CB -0.458 29.812 30.300 -0.051 0.000 0.875 976 R HN 0.337 nan 8.270 nan 0.000 0.445 977 M N 1.097 120.601 119.600 -0.160 0.000 2.175 977 M HA -0.001 4.484 4.480 0.008 0.000 0.264 977 M C 2.384 178.725 176.300 0.069 0.000 1.063 977 M CA 1.780 56.940 55.300 -0.233 0.000 1.119 977 M CB -0.241 32.119 32.600 -0.400 0.000 1.377 977 M HN 0.433 nan 8.290 nan 0.000 0.415 978 A N 0.042 122.899 122.820 0.062 0.000 2.172 978 A HA -0.084 4.241 4.320 0.008 0.000 0.216 978 A C 2.023 179.640 177.584 0.055 0.000 1.154 978 A CA 1.085 53.159 52.037 0.061 0.000 0.701 978 A CB -0.542 18.483 19.000 0.041 0.000 0.789 978 A HN 0.436 nan 8.150 nan 0.000 0.465 979 R N -1.069 119.470 120.500 0.064 0.000 2.200 979 R HA 0.006 4.351 4.340 0.008 0.000 0.208 979 R C -0.166 176.182 176.300 0.079 0.000 1.033 979 R CA 1.040 57.175 56.100 0.059 0.000 1.000 979 R CB 0.192 30.523 30.300 0.051 0.000 0.906 979 R HN 0.348 nan 8.270 nan 0.000 0.462 980 D N -0.674 119.808 120.400 0.135 0.000 2.968 980 D HA 0.110 4.755 4.640 0.008 0.000 0.301 980 D C -2.041 174.371 176.300 0.187 0.000 1.226 980 D CA -1.796 52.285 54.000 0.136 0.000 0.746 980 D CB 1.021 41.904 40.800 0.138 0.000 1.278 980 D HN -0.116 nan 8.370 nan 0.000 0.544 981 P HA -0.095 nan 4.420 nan 0.000 0.226 981 P C 1.027 178.388 177.300 0.102 0.000 1.153 981 P CA 0.751 63.940 63.100 0.148 0.000 0.777 981 P CB 0.538 32.276 31.700 0.064 0.000 0.794 982 Q N -0.832 118.989 119.800 0.034 0.000 2.424 982 Q HA 0.076 4.421 4.340 0.008 0.000 0.204 982 Q C 2.296 178.250 176.000 -0.077 0.000 0.933 982 Q CA 0.294 56.091 55.803 -0.009 0.000 0.929 982 Q CB -0.223 28.506 28.738 -0.016 0.000 1.037 982 Q HN 0.134 nan 8.270 nan 0.000 0.511 983 R N -0.657 119.741 120.500 -0.170 0.000 2.276 983 R HA -0.068 4.277 4.340 0.008 0.000 0.203 983 R C 0.406 176.317 176.300 -0.647 0.000 1.017 983 R CA 1.008 56.840 56.100 -0.446 0.000 1.010 983 R CB 0.330 30.244 30.300 -0.643 0.000 0.900 983 R HN 0.352 nan 8.270 nan 0.000 0.469 984 Y N -1.372 118.939 120.300 0.019 0.000 2.452 984 Y HA 0.307 4.862 4.550 0.008 0.000 0.262 984 Y C 0.138 176.059 175.900 0.035 0.000 1.089 984 Y CA -0.387 57.732 58.100 0.031 0.000 1.262 984 Y CB 1.067 39.555 38.460 0.047 0.000 1.236 984 Y HN -0.162 nan 8.280 nan 0.000 0.512 985 L N 0.946 122.249 121.223 0.133 0.000 2.410 985 L HA 0.564 4.909 4.340 0.008 0.000 0.270 985 L C -1.266 175.629 176.870 0.041 0.000 0.983 985 L CA -0.979 53.908 54.840 0.078 0.000 0.822 985 L CB 2.716 44.811 42.059 0.059 0.000 1.285 985 L HN -0.338 nan 8.230 nan 0.000 0.409 986 V N 4.894 124.827 119.914 0.033 0.000 2.266 986 V HA 0.432 4.557 4.120 0.008 0.000 0.271 986 V C -0.046 176.069 176.094 0.036 0.000 1.032 986 V CA -0.141 62.172 62.300 0.021 0.000 0.806 986 V CB 0.989 32.816 31.823 0.008 0.000 1.052 986 V HN 0.487 nan 8.190 nan 0.000 0.449 987 I N 4.619 125.215 120.570 0.043 0.000 2.433 987 I HA 0.409 4.584 4.170 0.008 0.000 0.292 987 I C 0.398 176.530 176.117 0.025 0.000 1.001 987 I CA -0.665 60.672 61.300 0.062 0.000 1.119 987 I CB 2.031 40.095 38.000 0.107 0.000 1.289 987 I HN 0.641 nan 8.210 nan 0.000 0.438 988 Q N 4.634 124.439 119.800 0.008 0.000 2.327 988 Q HA 0.461 4.806 4.340 0.008 0.000 0.254 988 Q C 0.779 176.771 176.000 -0.013 0.000 0.952 988 Q CA 0.072 55.871 55.803 -0.007 0.000 0.884 988 Q CB 1.038 29.767 28.738 -0.016 0.000 1.224 988 Q HN 0.976 nan 8.270 nan 0.000 0.422 989 G N 2.164 110.956 108.800 -0.013 0.000 2.195 989 G HA2 -0.277 3.688 3.960 0.008 0.000 0.246 989 G HA3 -0.277 3.688 3.960 0.008 0.000 0.246 989 G C -0.119 174.777 174.900 -0.008 0.000 0.984 989 G CA 0.123 45.215 45.100 -0.014 0.000 0.633 989 G HN 0.751 nan 8.290 nan 0.000 0.525 990 D N 1.980 122.379 120.400 -0.002 0.000 2.688 990 D HA 0.414 5.059 4.640 0.008 0.000 0.228 990 D C 0.181 176.479 176.300 -0.003 0.000 1.116 990 D CA -0.117 53.884 54.000 0.001 0.000 1.023 990 D CB -0.109 40.698 40.800 0.011 0.000 1.100 990 D HN 0.353 nan 8.370 nan 0.000 0.487 991 D N 0.000 120.397 120.400 -0.005 0.000 6.856 991 D HA 0.000 4.645 4.640 0.008 0.000 0.175 991 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 991 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 991 D HN 0.000 nan 8.370 nan 0.000 0.683