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 3lmg_1_B DATA FIRST_RESID 680 DATA SEQUENCE VLARIFKETE LRKLKVLGSG VFGTVHKGVW IPXGESIKIP VCIKVIEDKS DATA SEQUENCE XXQSFQAVTD HMLAIGSLDH AHIVRLLGLC PGSSLQLVTQ YLPLGSLLDH DATA SEQUENCE VRQHRGALGP QLLLNWGVQI AKGMYYLEEH GMVHRNLAAR NVLLKSPSQV DATA SEQUENCE QVADFGVADL LPPDDKXXXX XXXXXPIKWM ALESIHFGKY THQSDVWSYG DATA SEQUENCE VTVWELMTFG AEPYAGLRLA EVPDLLEKGE RLAQPQICTI DVYMVMVKCW DATA SEQUENCE MIDENIRPTF KELANEFTRM ARDPPRYLVI 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 680 V HA 0.000 nan 4.120 nan 0.000 0.244 680 V C 0.000 176.089 176.094 -0.008 0.000 1.182 680 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 680 V CB 0.000 31.824 31.823 0.002 0.000 1.184 681 L N -1.494 119.717 121.223 -0.020 0.000 2.341 681 L HA 1.161 5.504 4.340 0.004 0.000 0.254 681 L C -0.444 176.395 176.870 -0.051 0.000 1.040 681 L CA -1.168 53.652 54.840 -0.033 0.000 0.837 681 L CB 1.595 43.635 42.059 -0.032 0.000 1.425 681 L HN 0.084 nan 8.230 nan 0.000 0.414 682 A N 0.391 123.169 122.820 -0.070 0.000 2.371 682 A HA 0.821 5.143 4.320 0.004 0.000 0.311 682 A C -0.571 176.925 177.584 -0.147 0.000 1.068 682 A CA -0.728 51.246 52.037 -0.105 0.000 0.744 682 A CB 1.367 20.304 19.000 -0.105 0.000 1.239 682 A HN 0.851 nan 8.150 nan 0.000 0.435 683 R N 1.398 121.770 120.500 -0.214 0.000 2.582 683 R HA 0.584 4.926 4.340 0.004 0.000 0.271 683 R C -1.222 174.833 176.300 -0.408 0.000 1.078 683 R CA -0.090 55.824 56.100 -0.311 0.000 1.127 683 R CB 0.365 30.421 30.300 -0.407 0.000 1.038 683 R HN 0.624 nan 8.270 nan 0.000 0.500 684 I N 3.551 123.893 120.570 -0.380 0.000 2.465 684 I HA 0.295 4.467 4.170 0.004 0.000 0.291 684 I C -0.963 174.955 176.117 -0.332 0.000 1.014 684 I CA -0.641 60.463 61.300 -0.326 0.000 1.093 684 I CB 1.497 39.407 38.000 -0.151 0.000 1.267 684 I HN 0.470 nan 8.210 nan 0.000 0.431 685 F N 4.833 124.688 119.950 -0.159 0.000 2.397 685 F HA 0.479 5.008 4.527 0.004 0.000 0.331 685 F C 0.456 176.191 175.800 -0.107 0.000 1.090 685 F CA -0.892 56.995 58.000 -0.188 0.000 1.065 685 F CB 1.095 39.923 39.000 -0.287 0.000 1.184 685 F HN 0.217 nan 8.300 nan 0.000 0.499 686 K N 2.149 122.649 120.400 0.167 0.000 2.118 686 K HA 0.154 4.476 4.320 0.004 0.000 0.264 686 K C 0.943 177.571 176.600 0.045 0.000 1.000 686 K CA -0.622 55.716 56.287 0.084 0.000 0.929 686 K CB 1.004 33.553 32.500 0.082 0.000 1.021 686 K HN 0.539 nan 8.250 nan 0.000 0.463 687 E N 0.768 120.981 120.200 0.022 0.000 2.097 687 E HA -0.200 4.152 4.350 0.004 0.000 0.196 687 E C 1.739 178.333 176.600 -0.010 0.000 1.000 687 E CA 2.115 58.512 56.400 -0.005 0.000 0.804 687 E CB -0.384 29.314 29.700 -0.004 0.000 0.740 687 E HN 0.795 nan 8.360 nan 0.000 0.454 688 T N -1.434 113.127 114.554 0.013 0.000 3.072 688 T HA -0.032 4.320 4.350 0.004 0.000 0.266 688 T C 1.575 176.298 174.700 0.039 0.000 1.127 688 T CA 0.755 62.867 62.100 0.020 0.000 1.107 688 T CB -0.022 68.863 68.868 0.028 0.000 0.910 688 T HN 0.165 nan 8.240 nan 0.000 0.513 689 E N 0.354 120.585 120.200 0.051 0.000 2.230 689 E HA 0.218 4.570 4.350 0.004 0.000 0.192 689 E C 0.175 176.822 176.600 0.078 0.000 0.987 689 E CA 0.234 56.710 56.400 0.127 0.000 0.841 689 E CB 0.083 29.872 29.700 0.147 0.000 0.783 689 E HN 0.519 nan 8.360 nan 0.000 0.481 690 L N 0.966 122.146 121.223 -0.071 0.000 2.322 690 L HA 0.455 4.797 4.340 0.004 0.000 0.279 690 L C 0.022 176.852 176.870 -0.067 0.000 1.036 690 L CA -0.555 54.216 54.840 -0.116 0.000 0.807 690 L CB 1.511 43.442 42.059 -0.213 0.000 1.226 690 L HN -0.122 nan 8.230 nan 0.000 0.433 691 R N 2.075 122.540 120.500 -0.059 0.000 2.673 691 R HA 0.461 4.804 4.340 0.004 0.000 0.281 691 R C -1.350 174.906 176.300 -0.073 0.000 0.991 691 R CA -0.861 55.202 56.100 -0.061 0.000 0.896 691 R CB 1.984 32.258 30.300 -0.043 0.000 1.201 691 R HN 0.542 nan 8.270 nan 0.000 0.457 692 K N 4.146 124.491 120.400 -0.092 0.000 2.185 692 K HA 0.306 4.628 4.320 0.004 0.000 0.269 692 K C 0.447 177.010 176.600 -0.062 0.000 0.987 692 K CA -0.325 55.904 56.287 -0.097 0.000 0.865 692 K CB 1.671 34.045 32.500 -0.210 0.000 1.090 692 K HN 0.454 nan 8.250 nan 0.000 0.450 693 L N 0.600 121.800 121.223 -0.038 0.000 2.435 693 L HA 0.136 4.478 4.340 0.004 0.000 0.195 693 L C 0.507 177.374 176.870 -0.006 0.000 1.072 693 L CA 0.089 54.909 54.840 -0.034 0.000 0.833 693 L CB 0.384 42.407 42.059 -0.059 0.000 1.081 693 L HN 0.277 nan 8.230 nan 0.000 0.485 694 K N -0.151 120.258 120.400 0.016 0.000 2.525 694 K HA 0.407 4.729 4.320 0.004 0.000 0.254 694 K C -1.322 175.327 176.600 0.082 0.000 0.934 694 K CA -0.534 55.775 56.287 0.037 0.000 0.802 694 K CB 2.281 34.779 32.500 -0.004 0.000 1.295 694 K HN -0.131 nan 8.250 nan 0.000 0.433 695 V N 6.210 126.177 119.914 0.088 0.000 2.614 695 V HA 0.344 4.466 4.120 0.004 0.000 0.291 695 V C 1.077 177.128 176.094 -0.071 0.000 1.049 695 V CA 0.300 62.566 62.300 -0.057 0.000 1.038 695 V CB 0.720 32.471 31.823 -0.121 0.000 0.980 695 V HN 0.893 nan 8.190 nan 0.000 0.481 696 L N 5.762 126.922 121.223 -0.106 0.000 2.200 696 L HA 0.538 4.881 4.340 0.004 0.000 0.200 696 L C 1.069 177.907 176.870 -0.054 0.000 1.072 696 L CA 0.969 55.787 54.840 -0.036 0.000 0.787 696 L CB -0.171 41.897 42.059 0.015 0.000 0.957 696 L HN 0.844 nan 8.230 nan 0.000 0.459 697 G N -0.939 107.797 108.800 -0.106 0.000 2.317 697 G HA2 0.369 4.332 3.960 0.004 0.000 0.293 697 G HA3 0.369 4.332 3.960 0.004 0.000 0.293 697 G C -1.656 173.178 174.900 -0.109 0.000 1.287 697 G CA 0.107 45.156 45.100 -0.086 0.000 0.850 697 G HN 0.098 nan 8.290 nan 0.000 0.515 698 S N -1.470 114.185 115.700 -0.076 0.000 2.588 698 S HA 0.916 5.388 4.470 0.004 0.000 0.275 698 S C 0.244 174.809 174.600 -0.059 0.000 1.130 698 S CA 0.358 58.517 58.200 -0.068 0.000 0.855 698 S CB 1.698 64.862 63.200 -0.060 0.000 1.116 698 S HN 2.097 nan 8.310 nan 0.000 0.472 699 G N 0.016 108.778 108.800 -0.063 0.000 3.175 699 G HA2 0.539 4.501 3.960 0.004 0.000 0.153 699 G HA3 0.539 4.501 3.960 0.004 0.000 0.153 699 G C 0.866 175.681 174.900 -0.142 0.000 1.216 699 G CA -0.071 44.970 45.100 -0.098 0.000 0.943 699 G HN 1.491 nan 8.290 nan 0.000 0.611 700 V N -2.624 117.121 119.914 -0.281 0.000 2.951 700 V HA 0.243 4.365 4.120 0.004 0.000 0.255 700 V C 1.963 177.822 176.094 -0.392 0.000 1.088 700 V CA 1.215 63.260 62.300 -0.424 0.000 1.109 700 V CB -0.692 30.710 31.823 -0.702 0.000 0.724 700 V HN 0.341 nan 8.190 nan 0.000 0.471 701 F N 1.267 121.206 119.950 -0.018 0.000 2.602 701 F HA 0.738 5.267 4.527 0.003 0.000 0.284 701 F C 1.401 177.187 175.800 -0.023 0.000 1.111 701 F CA 0.079 58.070 58.000 -0.016 0.000 1.405 701 F CB 0.051 39.035 39.000 -0.027 0.000 1.121 701 F HN 0.403 nan 8.300 nan 0.000 0.603 702 G N -1.059 107.816 108.800 0.126 0.000 2.731 702 G HA2 0.517 4.480 3.960 0.004 0.000 0.309 702 G HA3 0.517 4.480 3.960 0.004 0.000 0.309 702 G C -1.464 173.441 174.900 0.008 0.000 1.273 702 G CA -0.535 44.597 45.100 0.054 0.000 0.798 702 G HN -0.175 nan 8.290 nan 0.000 0.509 703 T N 0.093 114.644 114.554 -0.005 0.000 2.928 703 T HA 0.556 4.909 4.350 0.004 0.000 0.296 703 T C -0.909 173.732 174.700 -0.097 0.000 1.000 703 T CA -0.301 61.760 62.100 -0.065 0.000 0.989 703 T CB 1.831 70.682 68.868 -0.028 0.000 1.005 703 T HN 0.485 nan 8.240 nan 0.000 0.442 704 V N 4.735 124.536 119.914 -0.187 0.000 2.370 704 V HA 0.410 4.532 4.120 0.004 0.000 0.283 704 V C -0.295 175.642 176.094 -0.260 0.000 1.023 704 V CA -0.768 61.457 62.300 -0.126 0.000 0.857 704 V CB 0.857 32.648 31.823 -0.052 0.000 0.985 704 V HN 0.847 nan 8.190 nan 0.000 0.443 705 H N 3.717 122.780 119.070 -0.012 0.000 2.489 705 H HA 0.360 4.919 4.556 0.004 0.000 0.343 705 H C -0.250 175.055 175.328 -0.038 0.000 1.086 705 H CA -0.894 55.139 56.048 -0.024 0.000 1.198 705 H CB 2.188 31.928 29.762 -0.037 0.000 1.490 705 H HN 0.420 nan 8.280 nan 0.000 0.504 706 K N 2.377 122.795 120.400 0.029 0.000 2.412 706 K HA 0.192 4.514 4.320 0.004 0.000 0.284 706 K C 0.011 176.553 176.600 -0.095 0.000 1.046 706 K CA 0.006 56.220 56.287 -0.122 0.000 0.999 706 K CB 0.404 32.759 32.500 -0.242 0.000 0.941 706 K HN 0.925 nan 8.250 nan 0.000 0.474 707 G N 1.369 110.103 108.800 -0.111 0.000 3.022 707 G HA2 0.620 4.582 3.960 0.004 0.000 0.284 707 G HA3 0.620 4.582 3.960 0.004 0.000 0.284 707 G C -1.491 173.362 174.900 -0.077 0.000 1.375 707 G CA -0.492 44.562 45.100 -0.077 0.000 0.902 707 G HN 0.381 nan 8.290 nan 0.000 0.538 708 V N -0.228 119.659 119.914 -0.044 0.000 2.760 708 V HA 0.525 4.647 4.120 0.004 0.000 0.309 708 V C -1.587 174.534 176.094 0.045 0.000 1.077 708 V CA -0.614 61.678 62.300 -0.015 0.000 0.910 708 V CB 2.225 34.024 31.823 -0.040 0.000 1.008 708 V HN 0.790 nan 8.190 nan 0.000 0.424 709 W N 6.932 128.139 121.300 -0.155 0.000 2.349 709 W HA 0.736 5.398 4.660 0.003 0.000 0.309 709 W C -0.965 175.473 176.519 -0.134 0.000 1.083 709 W CA -1.667 55.552 57.345 -0.210 0.000 1.224 709 W CB 1.001 30.279 29.460 -0.304 0.000 1.256 709 W HN 0.432 nan 8.180 nan 0.000 0.461 710 I N 10.580 131.158 120.570 0.013 0.000 2.503 710 I HA 0.195 4.367 4.170 0.004 0.000 0.277 710 I C -1.532 174.529 176.117 -0.094 0.000 1.078 710 I CA -1.961 59.242 61.300 -0.161 0.000 1.184 710 I CB 0.613 38.577 38.000 -0.061 0.000 1.353 710 I HN 0.181 nan 8.210 nan 0.000 0.490 714 E N -0.347 119.841 120.200 -0.019 0.000 2.412 714 E HA 0.623 4.975 4.350 0.004 0.000 0.255 714 E C -0.765 175.801 176.600 -0.057 0.000 0.933 714 E CA -0.726 55.654 56.400 -0.033 0.000 0.823 714 E CB 1.651 31.330 29.700 -0.034 0.000 1.352 714 E HN 0.244 nan 8.360 nan 0.000 0.406 715 S N 0.791 116.458 115.700 -0.055 0.000 2.416 715 S HA 0.514 4.986 4.470 0.004 0.000 0.287 715 S C 0.025 174.572 174.600 -0.087 0.000 1.139 715 S CA -0.263 57.898 58.200 -0.065 0.000 1.058 715 S CB -0.225 62.947 63.200 -0.046 0.000 0.967 715 S HN 0.355 nan 8.310 nan 0.000 0.495 716 I N 2.573 123.070 120.570 -0.122 0.000 2.828 716 I HA 0.324 4.496 4.170 0.004 0.000 0.295 716 I C -1.454 174.558 176.117 -0.174 0.000 1.459 716 I CA -0.565 60.649 61.300 -0.142 0.000 1.015 716 I CB 1.718 39.619 38.000 -0.165 0.000 1.345 716 I HN 0.423 nan 8.210 nan 0.000 0.449 717 K N 8.122 128.439 120.400 -0.138 0.000 2.293 717 K HA 0.600 4.922 4.320 0.004 0.000 0.267 717 K C -1.715 174.808 176.600 -0.128 0.000 1.010 717 K CA -0.477 55.735 56.287 -0.125 0.000 0.875 717 K CB 0.938 33.390 32.500 -0.079 0.000 1.106 717 K HN 0.569 nan 8.250 nan 0.000 0.450 718 I N 6.652 127.135 120.570 -0.146 0.000 2.362 718 I HA 0.279 4.452 4.170 0.004 0.000 0.289 718 I C -2.224 173.900 176.117 0.010 0.000 0.994 718 I CA -2.846 58.404 61.300 -0.082 0.000 1.158 718 I CB 1.893 39.806 38.000 -0.144 0.000 1.315 718 I HN 0.464 nan 8.210 nan 0.000 0.451 719 P HA 0.113 nan 4.420 nan 0.000 0.276 719 P C -0.635 176.720 177.300 0.091 0.000 1.264 719 P CA -0.081 63.033 63.100 0.024 0.000 0.769 719 P CB 0.607 32.333 31.700 0.043 0.000 0.840 720 V N 1.644 121.596 119.914 0.063 0.000 3.074 720 V HA 0.645 4.767 4.120 0.004 0.000 0.314 720 V C -0.846 175.287 176.094 0.066 0.000 1.117 720 V CA -1.031 61.330 62.300 0.102 0.000 1.014 720 V CB 2.057 33.941 31.823 0.101 0.000 1.057 720 V HN 0.480 nan 8.190 nan 0.000 0.438 721 C N 2.952 122.315 119.300 0.104 0.000 2.322 721 C HA 0.781 5.243 4.460 0.004 0.000 0.324 721 C C -0.219 174.800 174.990 0.048 0.000 1.284 721 C CA -0.355 58.724 59.018 0.102 0.000 1.606 721 C CB -0.546 27.292 27.740 0.164 0.000 2.251 721 C HN 0.797 nan 8.230 nan 0.000 0.502 722 I N 5.042 125.638 120.570 0.045 0.000 2.389 722 I HA 0.387 4.559 4.170 0.004 0.000 0.288 722 I C -0.232 175.921 176.117 0.060 0.000 0.999 722 I CA -0.258 61.058 61.300 0.026 0.000 1.129 722 I CB 1.277 39.276 38.000 -0.003 0.000 1.288 722 I HN 0.515 nan 8.210 nan 0.000 0.444 723 K N 6.132 126.538 120.400 0.011 0.000 2.265 723 K HA 0.589 4.911 4.320 0.004 0.000 0.267 723 K C -1.312 175.275 176.600 -0.022 0.000 0.994 723 K CA -0.517 55.770 56.287 0.001 0.000 0.860 723 K CB 1.437 33.912 32.500 -0.041 0.000 1.099 723 K HN 0.399 nan 8.250 nan 0.000 0.448 724 V N 6.761 126.687 119.914 0.020 0.000 2.350 724 V HA 0.375 4.497 4.120 0.004 0.000 0.276 724 V C -0.143 175.910 176.094 -0.067 0.000 1.028 724 V CA -0.601 61.684 62.300 -0.025 0.000 0.860 724 V CB 0.844 32.695 31.823 0.047 0.000 0.990 724 V HN 0.690 nan 8.190 nan 0.000 0.453 725 I N 5.066 125.519 120.570 -0.196 0.000 2.406 725 I HA 0.539 4.711 4.170 0.004 0.000 0.290 725 I C -0.130 175.826 176.117 -0.267 0.000 0.999 725 I CA -0.376 60.788 61.300 -0.227 0.000 1.124 725 I CB 1.842 39.634 38.000 -0.347 0.000 1.289 725 I HN 0.611 nan 8.210 nan 0.000 0.441 726 E N 3.356 123.590 120.200 0.057 0.000 2.312 726 E HA 0.274 4.626 4.350 0.004 0.000 0.267 726 E C -1.437 175.393 176.600 0.383 0.000 0.894 726 E CA -0.987 55.582 56.400 0.283 0.000 0.773 726 E CB 2.313 32.103 29.700 0.151 0.000 1.241 726 E HN 0.468 nan 8.360 nan 0.000 0.432 727 D N 1.640 122.263 120.400 0.372 0.000 2.344 727 D HA 0.015 4.657 4.640 0.004 0.000 0.253 727 D C 0.324 176.684 176.300 0.099 0.000 1.255 727 D CA 0.054 54.139 54.000 0.142 0.000 0.894 727 D CB 0.637 41.417 40.800 -0.034 0.000 1.067 727 D HN 0.255 nan 8.370 nan 0.000 0.492 728 K N 1.944 122.401 120.400 0.095 0.000 2.574 728 K HA -0.019 4.303 4.320 0.004 0.000 0.193 728 K C 0.871 177.498 176.600 0.045 0.000 1.035 728 K CA 0.174 56.504 56.287 0.071 0.000 0.982 728 K CB -0.245 32.298 32.500 0.073 0.000 0.795 728 K HN 0.528 nan 8.250 nan 0.000 0.491 733 S N 0.313 115.926 115.700 -0.144 0.000 2.616 733 S HA 0.661 5.134 4.470 0.004 0.000 0.277 733 S C 0.279 174.778 174.600 -0.169 0.000 1.234 733 S CA -0.444 57.711 58.200 -0.076 0.000 1.028 733 S CB 0.575 63.771 63.200 -0.007 0.000 0.988 733 S HN 0.447 nan 8.310 nan 0.000 0.522 734 F N 0.553 120.497 119.950 -0.009 0.000 2.797 734 F HA 0.177 4.707 4.527 0.004 0.000 0.302 734 F C 1.371 177.163 175.800 -0.014 0.000 1.130 734 F CA -0.233 57.759 58.000 -0.013 0.000 1.387 734 F CB -0.004 38.988 39.000 -0.014 0.000 1.107 734 F HN 0.466 nan 8.300 nan 0.000 0.577 735 Q N 1.617 121.485 119.800 0.114 0.000 2.326 735 Q HA 0.234 4.576 4.340 0.004 0.000 0.314 735 Q C 0.523 176.547 176.000 0.040 0.000 1.091 735 Q CA 0.820 56.660 55.803 0.062 0.000 0.974 735 Q CB 0.054 28.810 28.738 0.030 0.000 1.220 735 Q HN 0.359 nan 8.270 nan 0.000 0.398 736 A N 0.755 123.595 122.820 0.034 0.000 2.435 736 A HA -0.094 4.229 4.320 0.004 0.000 0.686 736 A C -0.700 176.903 177.584 0.033 0.000 0.138 736 A CA -0.180 51.869 52.037 0.020 0.000 0.024 736 A CB -0.946 18.055 19.000 0.002 0.000 3.974 736 A HN 0.390 nan 8.150 nan 0.000 0.548 737 V N 3.819 123.744 119.914 0.018 0.000 2.439 737 V HA 0.723 4.845 4.120 0.004 0.000 0.282 737 V C 1.107 177.211 176.094 0.016 0.000 1.039 737 V CA 0.415 62.725 62.300 0.017 0.000 0.913 737 V CB 1.652 33.471 31.823 -0.005 0.000 0.983 737 V HN 1.772 nan 8.190 nan 0.000 0.460 738 T N -0.087 114.485 114.554 0.030 0.000 2.944 738 T HA 0.301 4.654 4.350 0.004 0.000 0.284 738 T C 0.850 175.571 174.700 0.036 0.000 1.010 738 T CA -0.259 61.861 62.100 0.033 0.000 1.025 738 T CB 1.472 70.370 68.868 0.050 0.000 1.079 738 T HN 0.691 nan 8.240 nan 0.000 0.516 739 D N -0.227 120.198 120.400 0.042 0.000 2.263 739 D HA -0.186 4.456 4.640 0.004 0.000 0.208 739 D C 1.469 177.811 176.300 0.069 0.000 0.971 739 D CA 1.379 55.404 54.000 0.042 0.000 0.867 739 D CB -0.707 40.117 40.800 0.040 0.000 0.929 739 D HN 0.800 nan 8.370 nan 0.000 0.492 740 H N -0.047 119.019 119.070 -0.007 0.000 2.462 740 H HA 0.144 4.702 4.556 0.004 0.000 0.292 740 H C 1.981 177.303 175.328 -0.010 0.000 1.049 740 H CA 1.216 57.259 56.048 -0.008 0.000 1.334 740 H CB -0.017 29.735 29.762 -0.017 0.000 1.404 740 H HN 0.060 nan 8.280 nan 0.000 0.544 741 M N -0.512 119.053 119.600 -0.058 0.000 2.200 741 M HA -0.086 4.396 4.480 0.004 0.000 0.265 741 M C 2.035 178.264 176.300 -0.118 0.000 1.066 741 M CA 1.140 56.373 55.300 -0.112 0.000 1.127 741 M CB -0.206 32.372 32.600 -0.036 0.000 1.379 741 M HN 0.262 nan 8.290 nan 0.000 0.420 742 L N 0.325 121.504 121.223 -0.073 0.000 2.093 742 L HA -0.131 4.212 4.340 0.004 0.000 0.208 742 L C 2.982 179.812 176.870 -0.066 0.000 1.085 742 L CA 1.066 55.869 54.840 -0.061 0.000 0.755 742 L CB -1.104 40.935 42.059 -0.034 0.000 0.904 742 L HN 0.296 nan 8.230 nan 0.000 0.435 743 A N 0.797 123.570 122.820 -0.078 0.000 1.892 743 A HA -0.229 4.093 4.320 0.004 0.000 0.218 743 A C 2.221 179.755 177.584 -0.083 0.000 1.188 743 A CA 1.794 53.789 52.037 -0.069 0.000 0.631 743 A CB -0.705 18.268 19.000 -0.045 0.000 0.822 743 A HN 0.332 nan 8.150 nan 0.000 0.447 744 I N -0.405 120.059 120.570 -0.176 0.000 2.099 744 I HA -0.208 3.964 4.170 0.004 0.000 0.239 744 I C 2.429 178.561 176.117 0.025 0.000 1.066 744 I CA 1.330 62.596 61.300 -0.056 0.000 1.324 744 I CB -0.680 37.196 38.000 -0.207 0.000 1.037 744 I HN 0.413 nan 8.210 nan 0.000 0.401 745 G N -0.635 108.134 108.800 -0.052 0.000 3.094 745 G HA2 -0.039 3.923 3.960 0.004 0.000 0.208 745 G HA3 -0.039 3.923 3.960 0.004 0.000 0.208 745 G C 1.281 176.165 174.900 -0.027 0.000 1.189 745 G CA 0.355 45.428 45.100 -0.045 0.000 0.856 745 G HN 0.332 nan 8.290 nan 0.000 0.510 746 S N -0.675 115.019 115.700 -0.008 0.000 2.514 746 S HA 0.270 4.743 4.470 0.004 0.000 0.223 746 S C 0.878 175.472 174.600 -0.011 0.000 1.046 746 S CA -0.433 57.757 58.200 -0.016 0.000 0.914 746 S CB 0.269 63.455 63.200 -0.023 0.000 0.807 746 S HN 0.240 nan 8.310 nan 0.000 0.497 747 L N 2.270 123.504 121.223 0.019 0.000 2.436 747 L HA 0.521 4.863 4.340 0.004 0.000 0.265 747 L C -0.450 176.449 176.870 0.048 0.000 1.168 747 L CA -0.194 54.677 54.840 0.052 0.000 0.815 747 L CB 0.314 42.412 42.059 0.066 0.000 1.109 747 L HN 0.023 nan 8.230 nan 0.000 0.462 748 D N 0.562 120.961 120.400 -0.002 0.000 2.614 748 D HA 0.306 4.948 4.640 0.004 0.000 0.203 748 D C -1.409 174.630 176.300 -0.435 0.000 1.312 748 D CA -0.294 53.617 54.000 -0.149 0.000 0.889 748 D CB 0.838 41.604 40.800 -0.057 0.000 1.615 748 D HN 0.540 nan 8.370 nan 0.000 0.567 749 H N 2.295 121.001 119.070 -0.606 0.000 3.112 749 H HA 0.463 5.020 4.556 0.002 0.000 0.347 749 H C 0.010 175.104 175.328 -0.391 0.000 1.188 749 H CA 0.033 55.671 56.048 -0.684 0.000 1.240 749 H CB 2.043 31.044 29.762 -1.269 0.000 1.920 749 H HN 0.388 nan 8.280 nan 0.000 0.535 750 A N 2.678 125.002 122.820 -0.826 0.000 2.084 750 A HA -0.178 4.145 4.320 0.004 0.000 0.221 750 A C 0.663 177.869 177.584 -0.629 0.000 1.161 750 A CA 1.503 53.133 52.037 -0.677 0.000 0.653 750 A CB -0.300 18.230 19.000 -0.783 0.000 0.802 750 A HN 0.664 nan 8.150 nan 0.000 0.457 751 H N -1.827 117.237 119.070 -0.010 0.000 2.505 751 H HA 0.512 5.070 4.556 0.004 0.000 0.260 751 H C -0.849 174.526 175.328 0.078 0.000 1.168 751 H CA -0.261 55.842 56.048 0.091 0.000 0.945 751 H CB -0.025 29.829 29.762 0.154 0.000 1.800 751 H HN 0.337 nan 8.280 nan 0.000 0.586 752 I N 0.893 121.511 120.570 0.080 0.000 2.686 752 I HA 0.159 4.331 4.170 0.004 0.000 0.295 752 I C -0.093 176.082 176.117 0.097 0.000 1.114 752 I CA -1.089 60.239 61.300 0.048 0.000 1.038 752 I CB 3.347 41.267 38.000 -0.134 0.000 1.238 752 I HN -0.206 nan 8.210 nan 0.000 0.420 753 V N 6.049 126.098 119.914 0.225 0.000 2.370 753 V HA 0.160 4.282 4.120 0.004 0.000 0.257 753 V C 0.528 176.775 176.094 0.254 0.000 1.064 753 V CA -0.451 61.962 62.300 0.187 0.000 0.975 753 V CB -0.124 31.784 31.823 0.143 0.000 1.067 753 V HN 0.735 nan 8.190 nan 0.000 0.485 754 R N 4.293 124.881 120.500 0.146 0.000 2.643 754 R HA 0.383 4.725 4.340 0.004 0.000 0.270 754 R C -0.471 175.885 176.300 0.092 0.000 1.061 754 R CA -0.639 55.547 56.100 0.142 0.000 1.107 754 R CB 0.530 30.865 30.300 0.059 0.000 0.999 754 R HN 0.478 nan 8.270 nan 0.000 0.460 755 L N 4.580 125.845 121.223 0.070 0.000 2.295 755 L HA 0.138 4.481 4.340 0.004 0.000 0.288 755 L C 0.749 177.610 176.870 -0.015 0.000 1.079 755 L CA 0.071 54.904 54.840 -0.011 0.000 0.830 755 L CB 0.848 42.869 42.059 -0.063 0.000 1.200 755 L HN 0.841 nan 8.230 nan 0.000 0.438 756 L N 4.431 125.661 121.223 0.013 0.000 2.131 756 L HA 0.131 4.473 4.340 0.004 0.000 0.210 756 L C 1.130 177.908 176.870 -0.154 0.000 1.092 756 L CA 0.934 55.782 54.840 0.013 0.000 0.759 756 L CB -0.587 41.552 42.059 0.134 0.000 0.903 756 L HN 0.844 nan 8.230 nan 0.000 0.435 757 G N -0.908 107.794 108.800 -0.163 0.000 2.320 757 G HA2 0.439 4.401 3.960 0.004 0.000 0.295 757 G HA3 0.439 4.401 3.960 0.004 0.000 0.295 757 G C -2.116 172.666 174.900 -0.198 0.000 1.332 757 G CA -0.572 44.271 45.100 -0.428 0.000 0.827 757 G HN -0.036 nan 8.290 nan 0.000 0.526 758 L N -2.422 118.655 121.223 -0.243 0.000 2.376 758 L HA 0.929 5.271 4.340 0.004 0.000 0.258 758 L C -0.447 176.402 176.870 -0.035 0.000 1.013 758 L CA -1.189 53.602 54.840 -0.081 0.000 0.822 758 L CB 1.804 43.800 42.059 -0.106 0.000 1.388 758 L HN 0.861 nan 8.230 nan 0.000 0.413 759 C N 2.658 121.964 119.300 0.011 0.000 2.386 759 C HA 0.782 5.244 4.460 0.004 0.000 0.318 759 C C -2.412 172.574 174.990 -0.008 0.000 1.128 759 C CA -1.467 57.566 59.018 0.025 0.000 1.438 759 C CB 0.543 28.313 27.740 0.050 0.000 1.987 759 C HN 0.788 nan 8.230 nan 0.000 0.426 760 P HA 0.602 nan 4.420 nan 0.000 0.272 760 P C 0.272 177.594 177.300 0.037 0.000 1.240 760 P CA 0.655 63.774 63.100 0.032 0.000 0.791 760 P CB 0.824 32.545 31.700 0.035 0.000 0.978 761 G N -1.040 107.804 108.800 0.073 0.000 2.336 761 G HA2 0.134 4.096 3.960 0.004 0.000 0.286 761 G HA3 0.134 4.096 3.960 0.004 0.000 0.286 761 G C 0.689 175.653 174.900 0.106 0.000 1.269 761 G CA 0.268 45.406 45.100 0.062 0.000 0.873 761 G HN 0.333 nan 8.290 nan 0.000 0.494 762 S N -1.015 114.734 115.700 0.081 0.000 2.370 762 S HA 0.096 4.568 4.470 0.004 0.000 0.226 762 S C 1.175 175.886 174.600 0.185 0.000 1.033 762 S CA 2.171 60.432 58.200 0.102 0.000 1.011 762 S CB -0.391 62.845 63.200 0.061 0.000 0.852 762 S HN 0.811 nan 8.310 nan 0.000 0.457 763 S N 0.324 116.096 115.700 0.119 0.000 2.578 763 S HA 0.555 5.027 4.470 0.004 0.000 0.301 763 S C -0.801 173.726 174.600 -0.122 0.000 1.091 763 S CA -0.687 57.550 58.200 0.062 0.000 1.032 763 S CB 1.799 64.992 63.200 -0.012 0.000 1.064 763 S HN 0.477 nan 8.310 nan 0.000 0.508 764 L N 2.513 123.374 121.223 -0.603 0.000 2.349 764 L HA 0.359 4.701 4.340 0.004 0.000 0.275 764 L C -0.559 176.099 176.870 -0.353 0.000 1.115 764 L CA -0.023 54.475 54.840 -0.570 0.000 0.820 764 L CB 0.569 41.972 42.059 -1.093 0.000 1.135 764 L HN 0.610 nan 8.230 nan 0.000 0.445 765 Q N 5.941 125.624 119.800 -0.194 0.000 2.341 765 Q HA 0.448 4.791 4.340 0.004 0.000 0.268 765 Q C -1.310 174.631 176.000 -0.098 0.000 1.013 765 Q CA -0.465 55.263 55.803 -0.125 0.000 0.798 765 Q CB 2.194 30.885 28.738 -0.079 0.000 1.253 765 Q HN 0.620 nan 8.270 nan 0.000 0.457 766 L N 3.019 124.181 121.223 -0.102 0.000 2.275 766 L HA 0.507 4.850 4.340 0.004 0.000 0.288 766 L C -0.582 176.263 176.870 -0.041 0.000 1.046 766 L CA -0.902 53.885 54.840 -0.087 0.000 0.805 766 L CB 1.349 43.329 42.059 -0.131 0.000 1.193 766 L HN 0.311 nan 8.230 nan 0.000 0.426 767 V N 2.416 122.332 119.914 0.004 0.000 2.409 767 V HA 0.529 4.651 4.120 0.004 0.000 0.291 767 V C 0.261 176.383 176.094 0.047 0.000 1.020 767 V CA -0.408 61.914 62.300 0.037 0.000 0.848 767 V CB 1.652 33.534 31.823 0.098 0.000 0.990 767 V HN 0.932 nan 8.190 nan 0.000 0.430 768 T N 1.611 116.188 114.554 0.039 0.000 2.858 768 T HA 0.594 4.946 4.350 0.004 0.000 0.285 768 T C -0.489 174.266 174.700 0.091 0.000 1.052 768 T CA -0.957 61.174 62.100 0.052 0.000 1.009 768 T CB 1.575 70.453 68.868 0.015 0.000 1.241 768 T HN 0.479 nan 8.240 nan 0.000 0.542 769 Q N -0.104 119.753 119.800 0.095 0.000 2.394 769 Q HA 0.261 4.603 4.340 0.004 0.000 0.248 769 Q C -1.308 174.777 176.000 0.142 0.000 0.992 769 Q CA -0.523 55.353 55.803 0.121 0.000 0.888 769 Q CB 0.521 29.313 28.738 0.090 0.000 1.257 769 Q HN 0.642 nan 8.270 nan 0.000 0.462 770 Y N 2.058 122.375 120.300 0.029 0.000 2.336 770 Y HA 0.283 4.836 4.550 0.005 0.000 0.335 770 Y C -0.987 174.918 175.900 0.008 0.000 1.046 770 Y CA -0.534 57.576 58.100 0.016 0.000 1.198 770 Y CB 0.423 38.893 38.460 0.018 0.000 1.182 770 Y HN 0.420 nan 8.280 nan 0.000 0.502 771 L N 9.941 130.842 121.223 -0.537 0.000 2.356 771 L HA 0.318 4.661 4.340 0.004 0.000 0.264 771 L C -1.698 174.747 176.870 -0.708 0.000 1.029 771 L CA -1.683 52.877 54.840 -0.465 0.000 0.897 771 L CB 1.341 43.257 42.059 -0.238 0.000 1.256 771 L HN 0.577 nan 8.230 nan 0.000 0.444 772 P HA -0.127 nan 4.420 nan 0.000 0.225 772 P C 1.406 178.566 177.300 -0.233 0.000 1.148 772 P CA 0.538 63.323 63.100 -0.526 0.000 0.779 772 P CB 0.478 32.076 31.700 -0.169 0.000 0.780 773 L N -1.054 120.043 121.223 -0.211 0.000 2.456 773 L HA 0.086 4.428 4.340 0.004 0.000 0.224 773 L C 1.618 178.399 176.870 -0.148 0.000 1.148 773 L CA 1.513 56.261 54.840 -0.154 0.000 0.825 773 L CB -2.076 39.874 42.059 -0.181 0.000 0.937 773 L HN 0.152 nan 8.230 nan 0.000 0.450 774 G N -0.221 108.477 108.800 -0.170 0.000 2.698 774 G HA2 -0.262 3.701 3.960 0.004 0.000 0.233 774 G HA3 -0.262 3.701 3.960 0.004 0.000 0.233 774 G C 0.154 174.980 174.900 -0.122 0.000 1.352 774 G CA 0.019 45.049 45.100 -0.117 0.000 0.879 774 G HN 0.525 nan 8.290 nan 0.000 0.567 775 S N -0.948 114.706 115.700 -0.077 0.000 2.632 775 S HA 0.516 4.989 4.470 0.004 0.000 0.267 775 S C 1.480 176.024 174.600 -0.094 0.000 1.276 775 S CA 0.285 58.436 58.200 -0.083 0.000 0.998 775 S CB 1.652 64.826 63.200 -0.044 0.000 0.953 775 S HN 1.890 nan 8.310 nan 0.000 0.547 776 L N 1.108 122.246 121.223 -0.142 0.000 2.093 776 L HA 0.056 4.398 4.340 0.004 0.000 0.208 776 L C 2.060 178.921 176.870 -0.015 0.000 1.085 776 L CA 1.495 56.227 54.840 -0.180 0.000 0.755 776 L CB -1.119 40.773 42.059 -0.278 0.000 0.904 776 L HN 0.825 nan 8.230 nan 0.000 0.435 777 L N -0.196 121.036 121.223 0.014 0.000 1.970 777 L HA -0.251 4.092 4.340 0.004 0.000 0.212 777 L C 2.187 179.113 176.870 0.092 0.000 1.071 777 L CA 2.165 57.048 54.840 0.072 0.000 0.751 777 L CB -1.139 40.965 42.059 0.074 0.000 0.889 777 L HN 0.366 nan 8.230 nan 0.000 0.432 778 D N -1.882 118.565 120.400 0.079 0.000 2.182 778 D HA -0.253 4.390 4.640 0.004 0.000 0.201 778 D C 1.949 178.329 176.300 0.133 0.000 0.986 778 D CA 1.555 55.610 54.000 0.092 0.000 0.847 778 D CB -0.024 40.819 40.800 0.071 0.000 0.942 778 D HN 0.557 nan 8.370 nan 0.000 0.467 779 H N 0.789 119.873 119.070 0.023 0.000 2.326 779 H HA -0.092 4.466 4.556 0.003 0.000 0.301 779 H C 2.123 177.516 175.328 0.107 0.000 1.081 779 H CA 2.008 58.073 56.048 0.028 0.000 1.334 779 H CB -0.131 29.585 29.762 -0.076 0.000 1.385 779 H HN 0.044 nan 8.280 nan 0.000 0.504 780 V N -1.068 118.918 119.914 0.120 0.000 2.667 780 V HA -0.069 4.054 4.120 0.004 0.000 0.252 780 V C 2.283 178.453 176.094 0.127 0.000 1.065 780 V CA 1.459 63.851 62.300 0.153 0.000 1.083 780 V CB -0.385 31.604 31.823 0.276 0.000 0.692 780 V HN 0.268 nan 8.190 nan 0.000 0.468 781 R N 0.179 120.747 120.500 0.112 0.000 2.073 781 R HA -0.173 4.169 4.340 0.004 0.000 0.234 781 R C 2.485 178.812 176.300 0.044 0.000 1.134 781 R CA 2.068 58.219 56.100 0.086 0.000 0.952 781 R CB -0.431 29.920 30.300 0.084 0.000 0.850 781 R HN 0.612 nan 8.270 nan 0.000 0.433 782 Q N -0.052 119.786 119.800 0.063 0.000 2.046 782 Q HA -0.133 4.210 4.340 0.004 0.000 0.200 782 Q C 1.614 177.586 176.000 -0.047 0.000 0.975 782 Q CA 1.686 57.517 55.803 0.047 0.000 0.836 782 Q CB 0.040 28.875 28.738 0.162 0.000 0.896 782 Q HN 0.525 nan 8.270 nan 0.000 0.428 783 H N -1.145 117.817 119.070 -0.179 0.000 2.476 783 H HA 0.269 4.827 4.556 0.004 0.000 0.292 783 H C 0.564 175.733 175.328 -0.264 0.000 1.019 783 H CA 0.458 56.381 56.048 -0.207 0.000 1.330 783 H CB 0.686 30.291 29.762 -0.262 0.000 1.451 783 H HN 0.094 nan 8.280 nan 0.000 0.535 784 R N -1.315 119.072 120.500 -0.189 0.000 3.974 784 R HA -0.200 4.142 4.340 0.004 0.000 0.376 784 R C 1.660 177.341 176.300 -1.032 0.000 0.241 784 R CA 0.582 56.269 56.100 -0.688 0.000 1.218 784 R CB -1.752 28.158 30.300 -0.650 0.000 1.032 784 R HN 0.477 nan 8.270 nan 0.000 0.547 785 G N 0.003 107.982 108.800 -1.368 0.000 2.498 785 G HA2 -0.037 3.926 3.960 0.004 0.000 0.219 785 G HA3 -0.037 3.926 3.960 0.004 0.000 0.219 785 G C 1.365 176.124 174.900 -0.235 0.000 1.119 785 G CA 1.177 45.858 45.100 -0.699 0.000 0.766 785 G HN 0.754 nan 8.290 nan 0.000 0.552 786 A N 0.050 122.742 122.820 -0.213 0.000 2.076 786 A HA 0.210 4.533 4.320 0.004 0.000 0.220 786 A C 1.378 178.949 177.584 -0.021 0.000 1.160 786 A CA 0.293 52.280 52.037 -0.083 0.000 0.653 786 A CB -0.225 18.736 19.000 -0.065 0.000 0.801 786 A HN 0.370 nan 8.150 nan 0.000 0.455 787 L N -0.596 120.617 121.223 -0.018 0.000 2.476 787 L HA 0.289 4.631 4.340 0.004 0.000 0.264 787 L C 1.270 178.139 176.870 -0.002 0.000 1.224 787 L CA -0.245 54.604 54.840 0.015 0.000 0.821 787 L CB 0.099 42.203 42.059 0.074 0.000 1.101 787 L HN 0.308 nan 8.230 nan 0.000 0.488 788 G N 1.050 109.819 108.800 -0.052 0.000 2.365 788 G HA2 0.169 4.131 3.960 0.004 0.000 0.249 788 G HA3 0.169 4.131 3.960 0.004 0.000 0.249 788 G C -1.556 173.318 174.900 -0.043 0.000 1.288 788 G CA -0.806 44.257 45.100 -0.060 0.000 0.887 788 G HN 0.533 nan 8.290 nan 0.000 0.524 789 P HA -0.156 nan 4.420 nan 0.000 0.220 789 P C 1.360 178.662 177.300 0.003 0.000 1.148 789 P CA 0.957 64.076 63.100 0.033 0.000 0.803 789 P CB 0.358 32.086 31.700 0.047 0.000 0.782 790 Q N -0.695 119.086 119.800 -0.032 0.000 2.172 790 Q HA -0.089 4.254 4.340 0.004 0.000 0.200 790 Q C 2.135 178.050 176.000 -0.142 0.000 0.964 790 Q CA 0.660 56.433 55.803 -0.050 0.000 0.855 790 Q CB -0.376 28.336 28.738 -0.044 0.000 0.918 790 Q HN 0.108 nan 8.270 nan 0.000 0.444 791 L N 0.519 121.591 121.223 -0.251 0.000 2.056 791 L HA -0.156 4.186 4.340 0.004 0.000 0.207 791 L C 2.068 178.542 176.870 -0.659 0.000 1.078 791 L CA 1.320 55.814 54.840 -0.577 0.000 0.749 791 L CB -0.304 41.354 42.059 -0.668 0.000 0.901 791 L HN 0.229 nan 8.230 nan 0.000 0.433 792 L N -1.444 119.617 121.223 -0.271 0.000 2.017 792 L HA -0.266 4.077 4.340 0.004 0.000 0.208 792 L C 2.446 179.360 176.870 0.074 0.000 1.073 792 L CA 1.393 56.234 54.840 0.002 0.000 0.745 792 L CB -0.620 41.503 42.059 0.107 0.000 0.894 792 L HN 0.260 nan 8.230 nan 0.000 0.432 793 L N -0.487 120.778 121.223 0.070 0.000 2.093 793 L HA -0.191 4.152 4.340 0.004 0.000 0.208 793 L C 2.424 179.375 176.870 0.135 0.000 1.085 793 L CA 0.829 55.785 54.840 0.193 0.000 0.755 793 L CB -0.612 41.539 42.059 0.153 0.000 0.904 793 L HN 0.365 nan 8.230 nan 0.000 0.435 794 N N -0.539 118.147 118.700 -0.023 0.000 2.104 794 N HA -0.213 4.529 4.740 0.004 0.000 0.190 794 N C 1.601 177.124 175.510 0.023 0.000 1.024 794 N CA 1.312 54.329 53.050 -0.056 0.000 0.853 794 N CB -0.220 38.152 38.487 -0.191 0.000 1.008 794 N HN 0.372 nan 8.380 nan 0.000 0.424 795 W N 1.302 122.589 121.300 -0.022 0.000 2.425 795 W HA 0.121 4.785 4.660 0.005 0.000 0.277 795 W C 2.416 178.853 176.519 -0.136 0.000 1.231 795 W CA 0.686 57.992 57.345 -0.065 0.000 1.248 795 W CB -1.367 28.080 29.460 -0.021 0.000 1.117 795 W HN 0.087 nan 8.180 nan 0.000 0.568 796 G N 0.592 109.388 108.800 -0.005 0.000 2.446 796 G HA2 -0.226 3.736 3.960 0.004 0.000 0.217 796 G HA3 -0.226 3.736 3.960 0.004 0.000 0.217 796 G C 1.549 176.240 174.900 -0.349 0.000 1.168 796 G CA 1.892 46.704 45.100 -0.479 0.000 0.771 796 G HN 0.106 nan 8.290 nan 0.000 0.551 797 V N 0.538 120.379 119.914 -0.120 0.000 2.261 797 V HA -0.262 3.860 4.120 0.004 0.000 0.246 797 V C 2.854 178.919 176.094 -0.049 0.000 1.047 797 V CA 2.305 64.595 62.300 -0.015 0.000 1.015 797 V CB -0.895 30.954 31.823 0.044 0.000 0.642 797 V HN 0.411 nan 8.190 nan 0.000 0.446 798 Q N -0.315 119.424 119.800 -0.100 0.000 2.050 798 Q HA -0.157 4.185 4.340 0.004 0.000 0.202 798 Q C 2.286 178.190 176.000 -0.161 0.000 0.980 798 Q CA 1.957 57.559 55.803 -0.336 0.000 0.840 798 Q CB -0.317 28.176 28.738 -0.409 0.000 0.898 798 Q HN 0.585 nan 8.270 nan 0.000 0.424 799 I N 0.687 121.251 120.570 -0.010 0.000 2.264 799 I HA -0.298 3.874 4.170 0.004 0.000 0.248 799 I C 2.405 178.582 176.117 0.101 0.000 1.111 799 I CA 0.961 62.312 61.300 0.085 0.000 1.382 799 I CB -0.397 37.695 38.000 0.152 0.000 1.060 799 I HN 0.184 nan 8.210 nan 0.000 0.418 800 A N 0.838 123.721 122.820 0.105 0.000 1.902 800 A HA -0.216 4.107 4.320 0.004 0.000 0.217 800 A C 2.325 179.899 177.584 -0.016 0.000 1.181 800 A CA 1.587 53.609 52.037 -0.023 0.000 0.623 800 A CB -0.431 18.540 19.000 -0.048 0.000 0.818 800 A HN 0.317 nan 8.150 nan 0.000 0.443 801 K N -0.745 119.674 120.400 0.032 0.000 2.097 801 K HA -0.104 4.218 4.320 0.004 0.000 0.206 801 K C 2.120 178.733 176.600 0.022 0.000 1.049 801 K CA 1.068 57.423 56.287 0.113 0.000 0.933 801 K CB -0.427 32.212 32.500 0.231 0.000 0.717 801 K HN 0.478 nan 8.250 nan 0.000 0.442 802 G N 1.304 110.115 108.800 0.019 0.000 2.421 802 G HA2 -0.231 3.732 3.960 0.004 0.000 0.216 802 G HA3 -0.231 3.732 3.960 0.004 0.000 0.216 802 G C 1.475 176.272 174.900 -0.172 0.000 1.171 802 G CA 0.535 45.596 45.100 -0.066 0.000 0.775 802 G HN 0.058 nan 8.290 nan 0.000 0.543 803 M N -0.542 118.890 119.600 -0.281 0.000 2.175 803 M HA 0.019 4.502 4.480 0.004 0.000 0.264 803 M C 2.298 178.259 176.300 -0.564 0.000 1.063 803 M CA 0.793 55.702 55.300 -0.652 0.000 1.119 803 M CB -0.973 30.764 32.600 -1.439 0.000 1.377 803 M HN 0.462 nan 8.290 nan 0.000 0.415 804 Y N -0.089 119.989 120.300 -0.370 0.000 2.181 804 Y HA -0.332 4.226 4.550 0.013 0.000 0.288 804 Y C 2.570 178.389 175.900 -0.135 0.000 1.146 804 Y CA 1.839 59.856 58.100 -0.138 0.000 1.164 804 Y CB -0.535 37.905 38.460 -0.033 0.000 0.982 804 Y HN 0.195 nan 8.280 nan 0.000 0.515 805 Y N 0.568 120.655 120.300 -0.355 0.000 2.097 805 Y HA -0.326 4.225 4.550 0.002 0.000 0.282 805 Y C 2.113 177.849 175.900 -0.272 0.000 1.152 805 Y CA 2.181 60.044 58.100 -0.394 0.000 1.136 805 Y CB -0.662 37.427 38.460 -0.619 0.000 0.975 805 Y HN 0.155 nan 8.280 nan 0.000 0.498 806 L N 0.137 121.246 121.223 -0.190 0.000 2.012 806 L HA -0.264 4.078 4.340 0.004 0.000 0.210 806 L C 2.640 179.391 176.870 -0.197 0.000 1.073 806 L CA 1.965 56.684 54.840 -0.202 0.000 0.748 806 L CB -0.715 41.250 42.059 -0.157 0.000 0.891 806 L HN 0.350 nan 8.230 nan 0.000 0.431 807 E N 0.151 120.200 120.200 -0.251 0.000 2.085 807 E HA -0.259 4.093 4.350 0.004 0.000 0.194 807 E C 2.063 178.375 176.600 -0.479 0.000 0.994 807 E CA 1.327 57.498 56.400 -0.381 0.000 0.801 807 E CB 0.053 29.586 29.700 -0.279 0.000 0.743 807 E HN 0.480 nan 8.360 nan 0.000 0.453 808 E N -0.569 119.300 120.200 -0.552 0.000 2.153 808 E HA -0.161 4.192 4.350 0.004 0.000 0.194 808 E C 1.473 177.736 176.600 -0.561 0.000 0.988 808 E CA 0.770 56.807 56.400 -0.605 0.000 0.811 808 E CB -0.023 29.215 29.700 -0.769 0.000 0.746 808 E HN 0.450 nan 8.360 nan 0.000 0.466 809 H N -1.298 117.508 119.070 -0.441 0.000 2.517 809 H HA 0.156 4.714 4.556 0.003 0.000 0.282 809 H C 1.010 176.246 175.328 -0.154 0.000 1.023 809 H CA 0.592 56.453 56.048 -0.313 0.000 1.169 809 H CB 1.110 30.624 29.762 -0.413 0.000 1.454 809 H HN 0.296 nan 8.280 nan 0.000 0.556 810 G N 1.821 110.604 108.800 -0.028 0.000 2.136 810 G HA2 -0.293 3.669 3.960 0.004 0.000 0.242 810 G HA3 -0.293 3.669 3.960 0.004 0.000 0.242 810 G C 0.203 175.255 174.900 0.253 0.000 0.989 810 G CA 0.343 45.530 45.100 0.146 0.000 0.682 810 G HN 0.270 nan 8.290 nan 0.000 0.522 811 M N 1.875 121.591 119.600 0.194 0.000 2.094 811 M HA 0.624 5.106 4.480 0.004 0.000 0.348 811 M C 0.236 176.676 176.300 0.234 0.000 1.267 811 M CA -0.844 54.561 55.300 0.175 0.000 1.125 811 M CB 1.142 33.787 32.600 0.075 0.000 1.527 811 M HN 0.063 nan 8.290 nan 0.000 0.447 812 V N 6.244 126.267 119.914 0.182 0.000 2.555 812 V HA 0.046 4.169 4.120 0.004 0.000 0.286 812 V C 1.495 177.723 176.094 0.223 0.000 1.044 812 V CA -0.164 62.238 62.300 0.169 0.000 1.026 812 V CB 0.659 32.500 31.823 0.030 0.000 0.981 812 V HN 0.862 nan 8.190 nan 0.000 0.480 813 H N 5.015 124.205 119.070 0.199 0.000 2.317 813 H HA 0.035 4.594 4.556 0.004 0.000 0.304 813 H C 1.734 177.164 175.328 0.169 0.000 1.067 813 H CA 1.919 58.095 56.048 0.214 0.000 1.352 813 H CB 0.333 30.229 29.762 0.222 0.000 1.398 813 H HN 0.719 nan 8.280 nan 0.000 0.510 814 R N -1.204 119.544 120.500 0.413 0.000 3.862 814 R HA -0.171 4.172 4.340 0.004 0.000 0.470 814 R C 0.044 176.561 176.300 0.362 0.000 0.879 814 R CA 1.167 57.434 56.100 0.279 0.000 1.508 814 R CB -1.402 28.866 30.300 -0.053 0.000 2.170 814 R HN 0.304 nan 8.270 nan 0.000 0.496 815 N N 0.495 119.533 118.700 0.562 0.000 2.595 815 N HA 0.084 4.826 4.740 0.004 0.000 0.291 815 N C -1.297 174.296 175.510 0.138 0.000 1.706 815 N CA -0.235 53.038 53.050 0.370 0.000 0.867 815 N CB 0.536 39.258 38.487 0.391 0.000 1.414 815 N HN 0.092 nan 8.380 nan 0.000 0.492 816 L N 1.509 122.617 121.223 -0.191 0.000 2.319 816 L HA 0.764 5.106 4.340 0.004 0.000 0.280 816 L C -0.332 176.474 176.870 -0.108 0.000 1.099 816 L CA 0.112 54.686 54.840 -0.442 0.000 0.828 816 L CB 0.683 42.478 42.059 -0.440 0.000 1.150 816 L HN 0.246 nan 8.230 nan 0.000 0.442 817 A N 3.810 126.547 122.820 -0.139 0.000 2.564 817 A HA 0.723 5.045 4.320 0.004 0.000 0.291 817 A C 0.348 177.908 177.584 -0.041 0.000 1.102 817 A CA -0.156 51.787 52.037 -0.157 0.000 0.660 817 A CB 0.372 18.917 19.000 -0.759 0.000 1.283 817 A HN 1.064 nan 8.150 nan 0.000 0.430 818 A N 0.082 122.939 122.820 0.063 0.000 2.014 818 A HA -0.043 4.279 4.320 0.004 0.000 0.218 818 A C 1.887 179.471 177.584 -0.000 0.000 1.163 818 A CA 1.690 53.761 52.037 0.056 0.000 0.652 818 A CB -0.557 18.523 19.000 0.133 0.000 0.808 818 A HN 0.990 nan 8.150 nan 0.000 0.449 819 R N -0.821 119.659 120.500 -0.033 0.000 2.237 819 R HA 0.009 4.351 4.340 0.004 0.000 0.219 819 R C 0.352 176.620 176.300 -0.052 0.000 1.080 819 R CA 1.466 57.535 56.100 -0.050 0.000 0.995 819 R CB -0.351 29.895 30.300 -0.089 0.000 0.875 819 R HN 0.289 nan 8.270 nan 0.000 0.462 820 N N 0.677 119.347 118.700 -0.050 0.000 2.214 820 N HA 0.129 4.871 4.740 0.004 0.000 0.214 820 N C -0.964 174.563 175.510 0.028 0.000 1.132 820 N CA 0.062 53.115 53.050 0.006 0.000 0.856 820 N CB 1.299 39.816 38.487 0.049 0.000 1.020 820 N HN -0.032 nan 8.380 nan 0.000 0.509 821 V N 1.955 121.857 119.914 -0.020 0.000 2.435 821 V HA 0.473 4.595 4.120 0.004 0.000 0.290 821 V C 0.067 176.098 176.094 -0.104 0.000 1.030 821 V CA -0.628 61.644 62.300 -0.048 0.000 0.881 821 V CB 2.015 33.788 31.823 -0.083 0.000 0.983 821 V HN -0.037 nan 8.190 nan 0.000 0.445 822 L N 4.939 126.100 121.223 -0.104 0.000 2.341 822 L HA 0.616 4.959 4.340 0.004 0.000 0.267 822 L C -0.703 176.055 176.870 -0.186 0.000 1.009 822 L CA -0.807 53.950 54.840 -0.138 0.000 0.819 822 L CB 2.152 44.158 42.059 -0.088 0.000 1.323 822 L HN 0.408 nan 8.230 nan 0.000 0.425 823 L N 1.961 123.044 121.223 -0.233 0.000 2.278 823 L HA 0.261 4.604 4.340 0.004 0.000 0.287 823 L C 0.945 177.730 176.870 -0.141 0.000 1.072 823 L CA -0.348 54.354 54.840 -0.230 0.000 0.819 823 L CB 0.959 42.823 42.059 -0.324 0.000 1.176 823 L HN 0.613 nan 8.230 nan 0.000 0.435 824 K N 2.306 122.659 120.400 -0.078 0.000 2.167 824 K HA 0.009 4.331 4.320 0.004 0.000 0.203 824 K C 0.552 177.127 176.600 -0.041 0.000 1.052 824 K CA 0.808 57.064 56.287 -0.052 0.000 0.956 824 K CB 0.396 32.881 32.500 -0.025 0.000 0.735 824 K HN 0.747 nan 8.250 nan 0.000 0.451 825 S N -2.246 113.441 115.700 -0.021 0.000 2.625 825 S HA 0.422 4.894 4.470 0.004 0.000 0.271 825 S C -2.518 172.090 174.600 0.013 0.000 1.161 825 S CA -1.282 56.915 58.200 -0.004 0.000 0.820 825 S CB 1.448 64.661 63.200 0.023 0.000 1.137 825 S HN -0.156 nan 8.310 nan 0.000 0.470 826 P HA -0.077 nan 4.420 nan 0.000 0.222 826 P C 1.192 178.613 177.300 0.202 0.000 1.142 826 P CA 1.777 64.913 63.100 0.059 0.000 0.788 826 P CB -0.008 31.729 31.700 0.062 0.000 0.767 827 S N -4.170 111.651 115.700 0.201 0.000 2.564 827 S HA 0.119 4.591 4.470 0.004 0.000 0.231 827 S C 0.890 175.760 174.600 0.450 0.000 1.067 827 S CA -0.296 58.069 58.200 0.276 0.000 0.908 827 S CB -0.299 62.971 63.200 0.117 0.000 0.809 827 S HN -0.087 nan 8.310 nan 0.000 0.491 828 Q N 2.331 122.303 119.800 0.287 0.000 2.243 828 Q HA 0.577 4.919 4.340 0.004 0.000 0.252 828 Q C -0.188 175.920 176.000 0.181 0.000 0.909 828 Q CA -0.406 55.566 55.803 0.282 0.000 0.922 828 Q CB 1.828 30.670 28.738 0.173 0.000 1.215 828 Q HN 0.491 nan 8.270 nan 0.000 0.427 829 V N -0.598 119.428 119.914 0.187 0.000 2.960 829 V HA 0.680 4.802 4.120 0.004 0.000 0.315 829 V C -0.691 175.477 176.094 0.124 0.000 1.087 829 V CA -0.952 61.335 62.300 -0.022 0.000 0.982 829 V CB 2.281 33.906 31.823 -0.330 0.000 1.039 829 V HN 0.712 nan 8.190 nan 0.000 0.437 830 Q N 1.062 120.885 119.800 0.038 0.000 2.331 830 Q HA 0.597 4.939 4.340 0.004 0.000 0.272 830 Q C -1.435 174.617 176.000 0.087 0.000 1.062 830 Q CA -0.838 55.022 55.803 0.096 0.000 0.806 830 Q CB 2.985 31.764 28.738 0.067 0.000 1.312 830 Q HN 0.744 nan 8.270 nan 0.000 0.431 831 V N 2.000 121.994 119.914 0.134 0.000 2.479 831 V HA 0.406 4.528 4.120 0.004 0.000 0.281 831 V C 0.046 176.334 176.094 0.324 0.000 1.031 831 V CA 0.172 62.587 62.300 0.192 0.000 1.038 831 V CB 0.607 32.537 31.823 0.177 0.000 0.981 831 V HN 0.827 nan 8.190 nan 0.000 0.478 832 A N 3.550 126.555 122.820 0.308 0.000 2.313 832 A HA 0.714 5.036 4.320 0.004 0.000 0.323 832 A C 0.446 178.182 177.584 0.253 0.000 1.133 832 A CA -0.386 51.801 52.037 0.249 0.000 0.847 832 A CB 0.711 19.769 19.000 0.096 0.000 1.308 832 A HN 0.802 nan 8.150 nan 0.000 0.475 833 D N -1.422 118.935 120.400 -0.072 0.000 3.041 833 D HA -0.158 4.484 4.640 0.004 0.000 0.220 833 D C -0.191 175.891 176.300 -0.363 0.000 1.157 833 D CA 1.694 55.595 54.000 -0.166 0.000 0.876 833 D CB -1.928 38.899 40.800 0.045 0.000 1.107 833 D HN 0.567 nan 8.370 nan 0.000 0.422 834 F N -1.724 117.945 119.950 -0.469 0.000 2.459 834 F HA 0.482 5.013 4.527 0.006 0.000 0.346 834 F C 1.816 177.409 175.800 -0.345 0.000 1.128 834 F CA 0.072 57.598 58.000 -0.791 0.000 1.268 834 F CB 0.602 39.298 39.000 -0.507 0.000 1.161 834 F HN -0.005 nan 8.300 nan 0.000 0.583 835 G N 1.145 109.881 108.800 -0.106 0.000 2.267 835 G HA2 -0.345 3.617 3.960 0.004 0.000 0.257 835 G HA3 -0.345 3.617 3.960 0.004 0.000 0.257 835 G C 0.766 175.647 174.900 -0.031 0.000 0.998 835 G CA 0.339 45.455 45.100 0.027 0.000 0.620 835 G HN 0.756 nan 8.290 nan 0.000 0.529 836 V N 1.303 121.088 119.914 -0.216 0.000 2.282 836 V HA -0.088 4.034 4.120 0.004 0.000 0.249 836 V C 3.320 179.100 176.094 -0.524 0.000 1.057 836 V CA 3.112 65.232 62.300 -0.300 0.000 1.032 836 V CB -1.313 30.357 31.823 -0.255 0.000 0.645 836 V HN 1.132 nan 8.190 nan 0.000 0.447 837 A N -0.293 122.098 122.820 -0.715 0.000 1.986 837 A HA -0.277 4.045 4.320 0.004 0.000 0.220 837 A C 1.935 179.224 177.584 -0.491 0.000 1.171 837 A CA 2.106 53.579 52.037 -0.941 0.000 0.640 837 A CB -0.574 18.103 19.000 -0.538 0.000 0.811 837 A HN 0.583 nan 8.150 nan 0.000 0.451 838 D N -0.384 119.829 120.400 -0.313 0.000 2.355 838 D HA -0.001 4.642 4.640 0.004 0.000 0.218 838 D C 1.270 177.440 176.300 -0.216 0.000 1.004 838 D CA 0.169 53.976 54.000 -0.322 0.000 0.880 838 D CB 0.078 40.544 40.800 -0.557 0.000 0.911 838 D HN 0.217 nan 8.370 nan 0.000 0.528 839 L N 0.220 121.395 121.223 -0.080 0.000 2.465 839 L HA 0.094 4.436 4.340 0.004 0.000 0.224 839 L C 0.708 177.597 176.870 0.031 0.000 1.145 839 L CA 0.918 55.791 54.840 0.056 0.000 0.834 839 L CB -0.669 41.459 42.059 0.114 0.000 0.944 839 L HN -0.035 nan 8.230 nan 0.000 0.451 840 L N -0.303 120.880 121.223 -0.067 0.000 2.388 840 L HA 0.452 4.794 4.340 0.004 0.000 0.264 840 L C -2.076 174.760 176.870 -0.057 0.000 0.998 840 L CA -1.851 52.968 54.840 -0.035 0.000 0.817 840 L CB 1.653 43.718 42.059 0.009 0.000 1.338 840 L HN -0.148 nan 8.230 nan 0.000 0.414 841 P HA 0.190 nan 4.420 nan 0.000 0.268 841 P C -2.576 174.725 177.300 0.002 0.000 1.208 841 P CA -0.871 62.212 63.100 -0.028 0.000 0.777 841 P CB -0.541 31.143 31.700 -0.027 0.000 0.875 842 P HA 0.291 nan 4.420 nan 0.000 0.268 842 P C -0.667 176.664 177.300 0.051 0.000 1.205 842 P CA 0.505 63.629 63.100 0.040 0.000 0.771 842 P CB 0.315 32.041 31.700 0.044 0.000 0.858 843 D N 0.150 120.594 120.400 0.074 0.000 2.671 843 D HA 0.268 4.911 4.640 0.004 0.000 0.273 843 D C -1.746 174.596 176.300 0.070 0.000 1.264 843 D CA -0.507 53.533 54.000 0.066 0.000 0.788 843 D CB 1.061 41.905 40.800 0.073 0.000 1.324 843 D HN 0.062 nan 8.370 nan 0.000 0.424 844 D N 1.458 121.887 120.400 0.048 0.000 2.441 844 D HA 0.415 5.057 4.640 0.004 0.000 0.231 844 D C -0.416 175.898 176.300 0.023 0.000 1.073 844 D CA -0.178 53.844 54.000 0.037 0.000 0.850 844 D CB 1.209 42.023 40.800 0.024 0.000 1.062 844 D HN 0.192 nan 8.370 nan 0.000 0.524 856 I N 1.178 121.877 120.570 0.214 0.000 2.264 856 I HA -0.190 3.982 4.170 0.004 0.000 0.248 856 I C 1.632 177.753 176.117 0.005 0.000 1.111 856 I CA 1.446 62.782 61.300 0.060 0.000 1.382 856 I CB -0.805 37.178 38.000 -0.028 0.000 1.060 856 I HN 0.231 nan 8.210 nan 0.000 0.418 857 K N -0.771 119.666 120.400 0.062 0.000 2.442 857 K HA -0.132 4.190 4.320 0.004 0.000 0.198 857 K C 1.517 177.956 176.600 -0.270 0.000 1.042 857 K CA 0.847 56.996 56.287 -0.230 0.000 0.958 857 K CB -0.004 32.193 32.500 -0.505 0.000 0.766 857 K HN 0.464 nan 8.250 nan 0.000 0.474 858 W N 0.052 121.424 121.300 0.120 0.000 2.870 858 W HA 0.287 4.948 4.660 0.002 0.000 0.358 858 W C 0.125 176.745 176.519 0.168 0.000 1.043 858 W CA -0.573 56.895 57.345 0.204 0.000 1.692 858 W CB 0.254 29.833 29.460 0.198 0.000 1.100 858 W HN -0.024 nan 8.180 nan 0.000 0.557 859 M N 0.640 120.333 119.600 0.154 0.000 2.249 859 M HA 0.407 4.889 4.480 0.004 0.000 0.351 859 M C 0.696 176.571 176.300 -0.708 0.000 1.180 859 M CA -0.166 55.074 55.300 -0.100 0.000 1.127 859 M CB 1.327 33.876 32.600 -0.085 0.000 1.546 859 M HN -0.225 nan 8.290 nan 0.000 0.461 860 A N 2.176 124.481 122.820 -0.857 0.000 2.425 860 A HA 0.132 4.454 4.320 0.004 0.000 0.242 860 A C 0.837 177.786 177.584 -1.058 0.000 1.077 860 A CA -0.457 50.684 52.037 -1.494 0.000 0.781 860 A CB 0.228 18.899 19.000 -0.549 0.000 1.020 860 A HN 0.944 nan 8.150 nan 0.000 0.494 861 L N 0.869 121.407 121.223 -1.142 0.000 2.079 861 L HA -0.180 4.162 4.340 0.004 0.000 0.210 861 L C 2.655 179.314 176.870 -0.353 0.000 1.081 861 L CA 2.693 57.173 54.840 -0.600 0.000 0.752 861 L CB -0.646 41.235 42.059 -0.297 0.000 0.896 861 L HN 0.918 nan 8.230 nan 0.000 0.433 862 E N -1.706 118.352 120.200 -0.237 0.000 2.204 862 E HA -0.142 4.210 4.350 0.004 0.000 0.194 862 E C 1.860 178.372 176.600 -0.146 0.000 0.989 862 E CA 1.373 57.721 56.400 -0.086 0.000 0.824 862 E CB -0.476 29.159 29.700 -0.109 0.000 0.756 862 E HN 0.484 nan 8.360 nan 0.000 0.477 863 S N 1.104 116.601 115.700 -0.337 0.000 2.383 863 S HA 0.008 4.480 4.470 0.004 0.000 0.227 863 S C 2.112 176.496 174.600 -0.360 0.000 1.026 863 S CA 0.972 58.858 58.200 -0.523 0.000 0.981 863 S CB -0.227 62.554 63.200 -0.699 0.000 0.818 863 S HN 0.248 nan 8.310 nan 0.000 0.472 864 I N 0.843 121.207 120.570 -0.344 0.000 2.202 864 I HA -0.182 3.991 4.170 0.004 0.000 0.242 864 I C 2.481 178.457 176.117 -0.234 0.000 1.091 864 I CA 1.196 62.303 61.300 -0.321 0.000 1.368 864 I CB -0.367 37.351 38.000 -0.470 0.000 1.058 864 I HN 0.306 nan 8.210 nan 0.000 0.410 865 H N -0.308 118.725 119.070 -0.061 0.000 2.294 865 H HA 0.028 4.586 4.556 0.004 0.000 0.306 865 H C 1.850 177.159 175.328 -0.031 0.000 1.065 865 H CA 1.508 57.550 56.048 -0.010 0.000 1.343 865 H CB -0.394 29.432 29.762 0.106 0.000 1.396 865 H HN 0.262 nan 8.280 nan 0.000 0.506 866 F N -0.104 119.854 119.950 0.014 0.000 2.727 866 F HA 0.213 4.743 4.527 0.005 0.000 0.302 866 F C 1.577 177.348 175.800 -0.048 0.000 1.097 866 F CA 0.444 58.433 58.000 -0.018 0.000 1.330 866 F CB 0.653 39.638 39.000 -0.025 0.000 1.084 866 F HN 0.300 nan 8.300 nan 0.000 0.578 867 G N 1.555 110.376 108.800 0.035 0.000 2.168 867 G HA2 -0.364 3.598 3.960 0.004 0.000 0.257 867 G HA3 -0.364 3.598 3.960 0.004 0.000 0.257 867 G C 0.341 175.218 174.900 -0.038 0.000 0.997 867 G CA 0.233 45.335 45.100 0.003 0.000 0.708 867 G HN 0.367 nan 8.290 nan 0.000 0.520 868 K N 0.107 120.427 120.400 -0.135 0.000 2.248 868 K HA 0.576 4.898 4.320 0.004 0.000 0.281 868 K C -0.829 175.606 176.600 -0.275 0.000 1.054 868 K CA -0.771 55.465 56.287 -0.085 0.000 0.903 868 K CB 0.371 32.857 32.500 -0.024 0.000 1.077 868 K HN 0.153 nan 8.250 nan 0.000 0.474 869 Y N 2.206 122.521 120.300 0.024 0.000 2.341 869 Y HA 0.266 4.818 4.550 0.003 0.000 0.338 869 Y C 0.451 176.348 175.900 -0.005 0.000 0.965 869 Y CA -0.493 57.624 58.100 0.027 0.000 1.108 869 Y CB 2.123 40.606 38.460 0.040 0.000 1.180 869 Y HN 0.686 nan 8.280 nan 0.000 0.458 870 T N -2.970 111.661 114.554 0.129 0.000 2.804 870 T HA 0.284 4.636 4.350 0.004 0.000 0.290 870 T C 0.567 175.306 174.700 0.065 0.000 1.099 870 T CA -0.779 61.329 62.100 0.013 0.000 1.011 870 T CB 1.130 70.012 68.868 0.024 0.000 1.291 870 T HN 0.631 nan 8.240 nan 0.000 0.523 871 H N 0.154 119.339 119.070 0.191 0.000 2.421 871 H HA -0.047 4.512 4.556 0.005 0.000 0.298 871 H C 1.997 177.462 175.328 0.228 0.000 1.087 871 H CA 1.865 58.066 56.048 0.255 0.000 1.330 871 H CB -0.118 29.771 29.762 0.212 0.000 1.388 871 H HN 0.576 nan 8.280 nan 0.000 0.526 872 Q N 0.353 120.299 119.800 0.244 0.000 2.297 872 Q HA -0.060 4.282 4.340 0.004 0.000 0.204 872 Q C 2.446 178.561 176.000 0.192 0.000 0.962 872 Q CA 1.276 57.167 55.803 0.147 0.000 0.879 872 Q CB 0.087 28.889 28.738 0.107 0.000 0.947 872 Q HN 0.469 nan 8.270 nan 0.000 0.462 873 S N -0.252 115.576 115.700 0.213 0.000 2.446 873 S HA -0.061 4.411 4.470 0.004 0.000 0.225 873 S C 1.266 176.086 174.600 0.366 0.000 1.016 873 S CA 0.634 58.981 58.200 0.244 0.000 0.943 873 S CB -0.004 63.268 63.200 0.120 0.000 0.786 873 S HN 0.138 nan 8.310 nan 0.000 0.508 874 D N 1.882 122.523 120.400 0.402 0.000 2.144 874 D HA -0.021 4.621 4.640 0.004 0.000 0.199 874 D C 2.052 178.703 176.300 0.585 0.000 0.984 874 D CA 0.811 55.126 54.000 0.525 0.000 0.834 874 D CB -0.394 40.781 40.800 0.626 0.000 0.955 874 D HN 0.298 nan 8.370 nan 0.000 0.465 875 V N 0.865 120.968 119.914 0.316 0.000 2.332 875 V HA -0.225 3.897 4.120 0.004 0.000 0.248 875 V C 2.223 178.518 176.094 0.336 0.000 1.055 875 V CA 1.371 63.678 62.300 0.013 0.000 1.038 875 V CB -0.489 31.161 31.823 -0.289 0.000 0.651 875 V HN 0.394 nan 8.190 nan 0.000 0.450 876 W N 1.275 122.726 121.300 0.252 0.000 2.318 876 W HA -0.233 4.430 4.660 0.006 0.000 0.313 876 W C 2.592 179.418 176.519 0.511 0.000 1.221 876 W CA 2.371 59.961 57.345 0.410 0.000 1.266 876 W CB -0.655 28.997 29.460 0.320 0.000 1.150 876 W HN 0.363 nan 8.180 nan 0.000 0.496 877 S N -0.263 115.910 115.700 0.788 0.000 2.368 877 S HA -0.272 4.200 4.470 0.004 0.000 0.225 877 S C 1.504 176.474 174.600 0.617 0.000 1.030 877 S CA 1.582 60.201 58.200 0.699 0.000 0.999 877 S CB -1.237 62.292 63.200 0.549 0.000 0.844 877 S HN 0.422 nan 8.310 nan 0.000 0.459 878 Y N 2.726 123.295 120.300 0.448 0.000 2.151 878 Y HA -0.182 4.369 4.550 0.002 0.000 0.284 878 Y C 2.399 178.491 175.900 0.320 0.000 1.166 878 Y CA 1.388 59.707 58.100 0.366 0.000 1.163 878 Y CB -1.014 37.704 38.460 0.430 0.000 0.974 878 Y HN 0.218 nan 8.280 nan 0.000 0.511 879 G N -0.445 108.580 108.800 0.375 0.000 2.476 879 G HA2 -0.276 3.686 3.960 0.004 0.000 0.218 879 G HA3 -0.276 3.686 3.960 0.004 0.000 0.218 879 G C 1.626 176.868 174.900 0.570 0.000 1.164 879 G CA 1.688 46.914 45.100 0.210 0.000 0.768 879 G HN 0.385 nan 8.290 nan 0.000 0.560 880 V N 1.013 121.335 119.914 0.680 0.000 2.667 880 V HA -0.128 3.994 4.120 0.004 0.000 0.252 880 V C 3.051 179.430 176.094 0.476 0.000 1.065 880 V CA 2.142 64.711 62.300 0.449 0.000 1.083 880 V CB -0.765 31.123 31.823 0.109 0.000 0.692 880 V HN 0.398 nan 8.190 nan 0.000 0.468 881 T N 0.176 114.979 114.554 0.414 0.000 2.732 881 T HA -0.136 4.216 4.350 0.004 0.000 0.261 881 T C 2.028 176.822 174.700 0.155 0.000 1.040 881 T CA 1.553 63.833 62.100 0.300 0.000 1.145 881 T CB -0.317 68.651 68.868 0.167 0.000 0.866 881 T HN 0.266 nan 8.240 nan 0.000 0.427 882 V N 0.293 120.190 119.914 -0.029 0.000 2.324 882 V HA -0.221 3.902 4.120 0.004 0.000 0.250 882 V C 2.050 178.227 176.094 0.138 0.000 1.060 882 V CA 1.766 64.038 62.300 -0.048 0.000 1.042 882 V CB -0.789 30.933 31.823 -0.169 0.000 0.650 882 V HN 0.614 nan 8.190 nan 0.000 0.450 883 W N 1.166 122.521 121.300 0.092 0.000 2.318 883 W HA -0.220 4.442 4.660 0.002 0.000 0.313 883 W C 2.449 179.003 176.519 0.057 0.000 1.221 883 W CA 2.245 59.663 57.345 0.122 0.000 1.266 883 W CB -0.160 29.433 29.460 0.221 0.000 1.150 883 W HN 0.313 nan 8.180 nan 0.000 0.496 884 E N -0.290 120.077 120.200 0.279 0.000 2.085 884 E HA -0.267 4.086 4.350 0.004 0.000 0.194 884 E C 2.010 178.583 176.600 -0.044 0.000 0.994 884 E CA 1.689 58.158 56.400 0.115 0.000 0.801 884 E CB -0.605 29.276 29.700 0.300 0.000 0.743 884 E HN 0.238 nan 8.360 nan 0.000 0.453 885 L N 0.277 121.505 121.223 0.008 0.000 2.046 885 L HA -0.182 4.160 4.340 0.004 0.000 0.208 885 L C 2.316 179.098 176.870 -0.147 0.000 1.077 885 L CA 1.461 56.316 54.840 0.025 0.000 0.747 885 L CB -0.420 41.698 42.059 0.098 0.000 0.896 885 L HN 0.217 nan 8.230 nan 0.000 0.432 886 M N -1.079 118.360 119.600 -0.268 0.000 2.349 886 M HA 0.008 4.490 4.480 0.004 0.000 0.266 886 M C 1.975 177.782 176.300 -0.822 0.000 1.076 886 M CA 1.408 56.426 55.300 -0.469 0.000 1.126 886 M CB -1.619 30.819 32.600 -0.270 0.000 1.392 886 M HN 0.443 nan 8.290 nan 0.000 0.440 887 T N -2.726 111.383 114.554 -0.742 0.000 3.194 887 T HA 0.065 4.418 4.350 0.004 0.000 0.251 887 T C 0.280 174.729 174.700 -0.419 0.000 1.132 887 T CA -0.350 61.317 62.100 -0.721 0.000 1.028 887 T CB -0.892 67.366 68.868 -1.016 0.000 0.976 887 T HN 0.224 nan 8.240 nan 0.000 0.535 888 F N 1.547 121.422 119.950 -0.125 0.000 2.943 888 F HA -0.039 4.490 4.527 0.004 0.000 0.258 888 F C 1.298 177.078 175.800 -0.033 0.000 0.995 888 F CA 0.525 58.499 58.000 -0.043 0.000 0.896 888 F CB -2.479 36.504 39.000 -0.028 0.000 0.821 888 F HN 0.628 nan 8.300 nan 0.000 0.828 889 G N -0.752 108.089 108.800 0.068 0.000 2.289 889 G HA2 0.170 4.132 3.960 0.004 0.000 0.280 889 G HA3 0.170 4.132 3.960 0.004 0.000 0.280 889 G C 0.280 175.227 174.900 0.079 0.000 1.089 889 G CA 0.060 45.218 45.100 0.096 0.000 0.939 889 G HN 1.692 nan 8.290 nan 0.000 0.499 890 A N -0.290 122.518 122.820 -0.021 0.000 2.354 890 A HA 0.659 4.981 4.320 0.004 0.000 0.269 890 A C 0.563 178.287 177.584 0.235 0.000 1.109 890 A CA -0.183 51.878 52.037 0.040 0.000 0.800 890 A CB 0.474 19.411 19.000 -0.105 0.000 1.045 890 A HN 0.546 nan 8.150 nan 0.000 0.489 891 E N 2.243 122.581 120.200 0.230 0.000 2.324 891 E HA 0.219 4.572 4.350 0.004 0.000 0.271 891 E C -2.245 174.489 176.600 0.224 0.000 1.028 891 E CA -1.368 55.178 56.400 0.243 0.000 0.890 891 E CB 0.317 30.125 29.700 0.179 0.000 1.004 891 E HN 0.410 nan 8.360 nan 0.000 0.431 892 P HA -0.061 nan 4.420 nan 0.000 0.269 892 P C -0.999 176.149 177.300 -0.253 0.000 1.209 892 P CA 0.112 62.970 63.100 -0.403 0.000 0.776 892 P CB 0.188 31.471 31.700 -0.696 0.000 0.876 893 Y N -1.455 118.661 120.300 -0.306 0.000 3.491 893 Y HA -0.241 4.312 4.550 0.004 0.000 0.215 893 Y C 0.924 176.771 175.900 -0.088 0.000 1.219 893 Y CA 0.173 58.153 58.100 -0.200 0.000 1.485 893 Y CB -2.449 35.874 38.460 -0.228 0.000 1.450 893 Y HN 0.421 nan 8.280 nan 0.000 0.603 894 A N 0.569 123.412 122.820 0.038 0.000 2.540 894 A HA 0.419 4.742 4.320 0.004 0.000 0.239 894 A C 1.624 179.242 177.584 0.058 0.000 1.061 894 A CA 1.166 53.243 52.037 0.066 0.000 0.758 894 A CB -0.213 18.837 19.000 0.083 0.000 0.991 894 A HN 1.693 nan 8.150 nan 0.000 0.502 895 G N 0.780 109.613 108.800 0.055 0.000 2.383 895 G HA2 -0.162 3.800 3.960 0.004 0.000 0.229 895 G HA3 -0.162 3.800 3.960 0.004 0.000 0.229 895 G C 0.175 175.097 174.900 0.036 0.000 1.089 895 G CA 0.565 45.691 45.100 0.043 0.000 0.640 895 G HN 1.991 nan 8.290 nan 0.000 0.510 896 L N -0.583 120.663 121.223 0.039 0.000 2.375 896 L HA 0.903 5.245 4.340 0.004 0.000 0.268 896 L C 0.680 177.558 176.870 0.013 0.000 1.058 896 L CA -1.307 53.549 54.840 0.026 0.000 0.803 896 L CB 0.693 42.769 42.059 0.028 0.000 1.212 896 L HN 0.324 nan 8.230 nan 0.000 0.451 897 R N 0.732 121.231 120.500 -0.001 0.000 2.590 897 R HA 0.227 4.569 4.340 0.004 0.000 0.274 897 R C 0.826 177.101 176.300 -0.041 0.000 1.061 897 R CA -0.078 56.014 56.100 -0.013 0.000 1.081 897 R CB 0.459 30.751 30.300 -0.012 0.000 0.984 897 R HN 0.888 nan 8.270 nan 0.000 0.448 898 L N 3.793 124.986 121.223 -0.049 0.000 2.012 898 L HA -0.231 4.111 4.340 0.004 0.000 0.210 898 L C 2.569 179.375 176.870 -0.105 0.000 1.073 898 L CA 1.680 56.466 54.840 -0.090 0.000 0.748 898 L CB -0.753 41.267 42.059 -0.065 0.000 0.891 898 L HN 0.856 nan 8.230 nan 0.000 0.431 899 A N -0.132 122.647 122.820 -0.068 0.000 1.971 899 A HA -0.325 3.997 4.320 0.004 0.000 0.222 899 A C 2.288 179.829 177.584 -0.071 0.000 1.182 899 A CA 2.371 54.371 52.037 -0.061 0.000 0.649 899 A CB -0.638 18.340 19.000 -0.037 0.000 0.818 899 A HN 0.551 nan 8.150 nan 0.000 0.458 900 E N -0.564 119.593 120.200 -0.071 0.000 2.285 900 E HA -0.030 4.322 4.350 0.004 0.000 0.194 900 E C 1.797 178.331 176.600 -0.110 0.000 0.997 900 E CA 0.711 57.071 56.400 -0.066 0.000 0.845 900 E CB -0.093 29.583 29.700 -0.040 0.000 0.782 900 E HN 0.394 nan 8.360 nan 0.000 0.491 901 V N 2.343 122.141 119.914 -0.193 0.000 2.219 901 V HA -0.243 3.879 4.120 0.004 0.000 0.248 901 V C -0.722 175.213 176.094 -0.265 0.000 1.053 901 V CA 2.458 64.547 62.300 -0.351 0.000 1.009 901 V CB -1.641 29.827 31.823 -0.592 0.000 0.636 901 V HN 0.374 nan 8.190 nan 0.000 0.445 902 P HA -0.152 nan 4.420 nan 0.000 0.218 902 P C 0.767 178.032 177.300 -0.057 0.000 1.148 902 P CA 1.783 64.775 63.100 -0.181 0.000 0.822 902 P CB -0.116 31.464 31.700 -0.200 0.000 0.784 903 D N -0.614 119.762 120.400 -0.040 0.000 2.183 903 D HA -0.076 4.566 4.640 0.004 0.000 0.203 903 D C 1.958 178.261 176.300 0.005 0.000 0.969 903 D CA 0.463 54.464 54.000 0.002 0.000 0.842 903 D CB -0.878 39.920 40.800 -0.003 0.000 0.957 903 D HN 0.063 nan 8.370 nan 0.000 0.484 904 L N 0.267 121.479 121.223 -0.019 0.000 2.056 904 L HA -0.104 4.238 4.340 0.004 0.000 0.207 904 L C 1.694 178.585 176.870 0.035 0.000 1.078 904 L CA 1.203 56.047 54.840 0.007 0.000 0.749 904 L CB -0.192 41.868 42.059 0.001 0.000 0.901 904 L HN 0.023 nan 8.230 nan 0.000 0.433 905 L N -0.313 120.925 121.223 0.025 0.000 2.017 905 L HA -0.195 4.147 4.340 0.004 0.000 0.208 905 L C 2.562 179.497 176.870 0.108 0.000 1.073 905 L CA 1.676 56.571 54.840 0.092 0.000 0.745 905 L CB -1.506 40.612 42.059 0.098 0.000 0.894 905 L HN 0.423 nan 8.230 nan 0.000 0.432 906 E N -0.127 120.125 120.200 0.087 0.000 2.118 906 E HA -0.238 4.114 4.350 0.004 0.000 0.195 906 E C 1.925 178.569 176.600 0.072 0.000 0.992 906 E CA 1.003 57.460 56.400 0.095 0.000 0.804 906 E CB -0.026 29.730 29.700 0.095 0.000 0.741 906 E HN 0.448 nan 8.360 nan 0.000 0.458 907 K N -0.792 119.642 120.400 0.058 0.000 2.515 907 K HA -0.048 4.275 4.320 0.004 0.000 0.196 907 K C 1.162 177.796 176.600 0.057 0.000 1.038 907 K CA 0.517 56.833 56.287 0.049 0.000 0.967 907 K CB 0.276 32.799 32.500 0.038 0.000 0.780 907 K HN 0.290 nan 8.250 nan 0.000 0.483 908 G N 1.533 110.377 108.800 0.074 0.000 2.194 908 G HA2 -0.262 3.700 3.960 0.004 0.000 0.236 908 G HA3 -0.262 3.700 3.960 0.004 0.000 0.236 908 G C -0.108 174.840 174.900 0.080 0.000 0.987 908 G CA 0.093 45.241 45.100 0.080 0.000 0.635 908 G HN 0.346 nan 8.290 nan 0.000 0.520 909 E N 1.116 121.360 120.200 0.073 0.000 2.301 909 E HA 0.690 5.043 4.350 0.004 0.000 0.275 909 E C 0.947 177.587 176.600 0.066 0.000 1.030 909 E CA -0.531 55.912 56.400 0.071 0.000 0.852 909 E CB 0.472 30.206 29.700 0.058 0.000 1.060 909 E HN 0.341 nan 8.360 nan 0.000 0.401 910 R N 2.424 122.957 120.500 0.056 0.000 3.029 910 R HA 0.468 4.811 4.340 0.004 0.000 0.239 910 R C -0.420 175.807 176.300 -0.122 0.000 1.351 910 R CA -1.176 54.899 56.100 -0.041 0.000 1.052 910 R CB -0.163 30.182 30.300 0.076 0.000 1.354 910 R HN 0.457 nan 8.270 nan 0.000 0.499 911 L N 1.249 122.223 121.223 -0.415 0.000 2.467 911 L HA 0.202 4.544 4.340 0.004 0.000 0.270 911 L C 0.925 177.804 176.870 0.015 0.000 1.205 911 L CA 0.136 54.675 54.840 -0.502 0.000 0.828 911 L CB 0.185 41.454 42.059 -1.316 0.000 1.101 911 L HN 0.668 nan 8.230 nan 0.000 0.479 912 A N 2.134 124.991 122.820 0.061 0.000 2.406 912 A HA 0.337 4.659 4.320 0.004 0.000 0.243 912 A C -0.047 177.602 177.584 0.108 0.000 1.082 912 A CA -0.454 51.630 52.037 0.079 0.000 0.786 912 A CB 0.027 19.060 19.000 0.056 0.000 1.029 912 A HN 0.760 nan 8.150 nan 0.000 0.495 913 Q N 1.237 120.796 119.800 -0.400 0.000 2.296 913 Q HA 0.478 4.820 4.340 0.004 0.000 0.262 913 Q C -2.522 173.369 176.000 -0.180 0.000 0.981 913 Q CA -1.414 54.066 55.803 -0.539 0.000 0.905 913 Q CB -0.037 28.058 28.738 -1.072 0.000 1.186 913 Q HN 0.431 nan 8.270 nan 0.000 0.399 914 P HA -0.071 nan 4.420 nan 0.000 0.267 914 P C -0.076 177.123 177.300 -0.169 0.000 1.200 914 P CA -0.025 62.936 63.100 -0.231 0.000 0.772 914 P CB 0.606 32.095 31.700 -0.353 0.000 0.855 915 Q N 1.189 120.898 119.800 -0.152 0.000 2.234 915 Q HA -0.144 4.198 4.340 0.004 0.000 0.206 915 Q C 1.518 177.477 176.000 -0.068 0.000 0.980 915 Q CA 1.205 56.957 55.803 -0.085 0.000 0.869 915 Q CB -0.391 28.322 28.738 -0.043 0.000 0.912 915 Q HN 0.601 nan 8.270 nan 0.000 0.436 916 I N -3.881 116.626 120.570 -0.105 0.000 3.883 916 I HA 0.172 4.344 4.170 0.004 0.000 0.326 916 I C 0.023 176.113 176.117 -0.044 0.000 1.283 916 I CA -0.407 60.858 61.300 -0.059 0.000 1.161 916 I CB 0.410 38.369 38.000 -0.068 0.000 1.012 916 I HN -0.109 nan 8.210 nan 0.000 0.421 917 C N 2.903 122.171 119.300 -0.053 0.000 2.295 917 C HA 0.487 4.949 4.460 0.004 0.000 0.331 917 C C 1.227 176.224 174.990 0.012 0.000 1.280 917 C CA -0.439 58.576 59.018 -0.006 0.000 1.746 917 C CB 0.559 28.307 27.740 0.014 0.000 2.328 917 C HN 0.576 nan 8.230 nan 0.000 0.521 918 T N 0.606 115.181 114.554 0.035 0.000 2.898 918 T HA 0.157 4.510 4.350 0.004 0.000 0.301 918 T C 1.279 176.019 174.700 0.067 0.000 1.049 918 T CA -0.443 61.676 62.100 0.032 0.000 1.095 918 T CB 0.452 69.331 68.868 0.017 0.000 0.976 918 T HN 0.484 nan 8.240 nan 0.000 0.539 919 I N 1.109 121.715 120.570 0.059 0.000 2.229 919 I HA -0.250 3.922 4.170 0.004 0.000 0.250 919 I C 1.806 177.983 176.117 0.100 0.000 1.096 919 I CA 1.748 63.107 61.300 0.098 0.000 1.358 919 I CB -0.582 37.458 38.000 0.067 0.000 1.047 919 I HN 0.726 nan 8.210 nan 0.000 0.422 920 D N -0.350 120.095 120.400 0.076 0.000 2.144 920 D HA -0.119 4.523 4.640 0.004 0.000 0.200 920 D C 2.318 178.613 176.300 -0.008 0.000 0.978 920 D CA 1.686 55.716 54.000 0.050 0.000 0.833 920 D CB -0.118 40.757 40.800 0.124 0.000 0.961 920 D HN 0.355 nan 8.370 nan 0.000 0.470 921 V N 0.960 120.888 119.914 0.024 0.000 2.270 921 V HA -0.259 3.863 4.120 0.004 0.000 0.245 921 V C 2.300 178.409 176.094 0.025 0.000 1.043 921 V CA 1.244 63.521 62.300 -0.039 0.000 1.014 921 V CB -0.842 30.988 31.823 0.013 0.000 0.645 921 V HN 0.103 nan 8.190 nan 0.000 0.447 922 Y N 0.395 120.675 120.300 -0.034 0.000 2.193 922 Y HA -0.278 4.274 4.550 0.003 0.000 0.285 922 Y C 2.498 178.347 175.900 -0.085 0.000 1.166 922 Y CA 1.622 59.709 58.100 -0.021 0.000 1.181 922 Y CB -0.319 38.154 38.460 0.021 0.000 0.976 922 Y HN 0.113 nan 8.280 nan 0.000 0.520 923 M N -0.815 118.690 119.600 -0.159 0.000 2.159 923 M HA -0.177 4.305 4.480 0.004 0.000 0.263 923 M C 2.190 178.312 176.300 -0.297 0.000 1.063 923 M CA 1.171 56.313 55.300 -0.262 0.000 1.110 923 M CB -1.480 31.043 32.600 -0.128 0.000 1.374 923 M HN 0.188 nan 8.290 nan 0.000 0.411 924 V N -0.025 119.749 119.914 -0.234 0.000 2.287 924 V HA -0.305 3.817 4.120 0.004 0.000 0.248 924 V C 2.420 178.323 176.094 -0.319 0.000 1.053 924 V CA 1.821 63.998 62.300 -0.205 0.000 1.027 924 V CB -0.806 30.939 31.823 -0.129 0.000 0.646 924 V HN 0.398 nan 8.190 nan 0.000 0.447 925 M N -0.308 119.024 119.600 -0.446 0.000 2.086 925 M HA -0.133 4.349 4.480 0.004 0.000 0.261 925 M C 2.187 177.570 176.300 -1.528 0.000 1.067 925 M CA 1.622 56.359 55.300 -0.938 0.000 1.116 925 M CB -0.559 31.586 32.600 -0.759 0.000 1.348 925 M HN 0.216 nan 8.290 nan 0.000 0.407 926 V N 0.356 119.638 119.914 -1.054 0.000 2.407 926 V HA -0.280 3.842 4.120 0.004 0.000 0.248 926 V C 2.095 177.871 176.094 -0.531 0.000 1.055 926 V CA 1.806 63.670 62.300 -0.728 0.000 1.049 926 V CB -0.806 30.669 31.823 -0.579 0.000 0.662 926 V HN 0.440 nan 8.190 nan 0.000 0.455 927 K N -0.584 119.536 120.400 -0.467 0.000 2.147 927 K HA -0.156 4.166 4.320 0.004 0.000 0.205 927 K C 2.117 178.516 176.600 -0.335 0.000 1.049 927 K CA 1.670 57.770 56.287 -0.312 0.000 0.936 927 K CB -0.494 31.865 32.500 -0.236 0.000 0.722 927 K HN 0.466 nan 8.250 nan 0.000 0.446 928 C N -0.297 118.678 119.300 -0.541 0.000 2.432 928 C HA -0.068 4.395 4.460 0.004 0.000 0.280 928 C C 1.166 175.896 174.990 -0.433 0.000 1.353 928 C CA 0.062 58.791 59.018 -0.482 0.000 1.766 928 C CB -0.710 26.672 27.740 -0.597 0.000 1.924 928 C HN 0.578 nan 8.230 nan 0.000 0.509 929 W N -0.534 120.428 121.300 -0.563 0.000 3.067 929 W HA 0.405 5.070 4.660 0.010 0.000 0.417 929 W C 0.196 176.420 176.519 -0.491 0.000 1.029 929 W CA -1.051 55.630 57.345 -1.107 0.000 1.992 929 W CB -1.049 27.639 29.460 -1.287 0.000 1.122 929 W HN 0.177 nan 8.180 nan 0.000 0.681 930 M N 1.327 120.906 119.600 -0.035 0.000 2.238 930 M HA -0.015 4.467 4.480 0.004 0.000 0.350 930 M C 1.469 177.899 176.300 0.217 0.000 1.321 930 M CA 0.183 55.523 55.300 0.067 0.000 1.097 930 M CB 0.895 33.504 32.600 0.015 0.000 1.713 930 M HN -0.138 nan 8.290 nan 0.000 0.455 931 I N 0.774 121.473 120.570 0.214 0.000 2.194 931 I HA -0.222 3.950 4.170 0.004 0.000 0.246 931 I C 1.005 177.215 176.117 0.155 0.000 1.093 931 I CA 1.310 62.746 61.300 0.227 0.000 1.355 931 I CB -0.973 37.118 38.000 0.153 0.000 1.046 931 I HN 0.601 nan 8.210 nan 0.000 0.413 932 D N 1.862 122.323 120.400 0.102 0.000 2.336 932 D HA 0.017 4.660 4.640 0.004 0.000 0.249 932 D C 1.411 177.755 176.300 0.073 0.000 1.213 932 D CA -0.058 53.980 54.000 0.063 0.000 0.870 932 D CB 0.923 41.743 40.800 0.034 0.000 1.076 932 D HN 0.408 nan 8.370 nan 0.000 0.483 933 E N 3.012 123.255 120.200 0.072 0.000 2.153 933 E HA -0.238 4.115 4.350 0.004 0.000 0.194 933 E C 0.872 177.499 176.600 0.045 0.000 0.988 933 E CA 0.612 57.060 56.400 0.079 0.000 0.811 933 E CB -0.120 29.621 29.700 0.069 0.000 0.746 933 E HN 0.287 nan 8.360 nan 0.000 0.466 934 N N 1.160 119.875 118.700 0.026 0.000 2.223 934 N HA -0.097 4.645 4.740 0.004 0.000 0.185 934 N C 1.853 177.365 175.510 0.005 0.000 1.016 934 N CA 1.040 54.099 53.050 0.014 0.000 0.863 934 N CB -0.181 38.310 38.487 0.007 0.000 0.983 934 N HN 0.333 nan 8.380 nan 0.000 0.429 935 I N 0.718 121.292 120.570 0.007 0.000 2.353 935 I HA -0.145 4.027 4.170 0.004 0.000 0.248 935 I C 0.528 176.630 176.117 -0.025 0.000 1.119 935 I CA 0.443 61.739 61.300 -0.007 0.000 1.417 935 I CB -0.056 37.943 38.000 -0.002 0.000 1.078 935 I HN -0.008 nan 8.210 nan 0.000 0.421 936 R N 2.363 122.852 120.500 -0.018 0.000 2.698 936 R HA 0.051 4.393 4.340 0.004 0.000 0.266 936 R C -2.155 174.094 176.300 -0.085 0.000 1.026 936 R CA -1.207 54.861 56.100 -0.053 0.000 1.102 936 R CB -0.589 29.701 30.300 -0.016 0.000 0.978 936 R HN 0.067 nan 8.270 nan 0.000 0.436 937 P HA -0.018 nan 4.420 nan 0.000 0.275 937 P C -0.201 176.983 177.300 -0.193 0.000 1.227 937 P CA -0.313 62.709 63.100 -0.131 0.000 0.781 937 P CB 0.769 32.392 31.700 -0.128 0.000 0.906 938 T N -0.476 113.995 114.554 -0.138 0.000 2.795 938 T HA 0.065 4.417 4.350 0.004 0.000 0.314 938 T C 1.101 175.686 174.700 -0.192 0.000 1.069 938 T CA 0.031 62.051 62.100 -0.133 0.000 1.071 938 T CB -0.212 68.651 68.868 -0.008 0.000 0.988 938 T HN 0.201 nan 8.240 nan 0.000 0.543 939 F N 1.335 121.269 119.950 -0.027 0.000 2.216 939 F HA 0.059 4.586 4.527 0.001 0.000 0.300 939 F C 2.941 178.677 175.800 -0.108 0.000 1.085 939 F CA 1.540 59.480 58.000 -0.101 0.000 1.326 939 F CB -0.838 38.145 39.000 -0.029 0.000 1.027 939 F HN 0.772 nan 8.300 nan 0.000 0.497 940 K N 0.626 121.071 120.400 0.076 0.000 2.057 940 K HA -0.200 4.122 4.320 0.004 0.000 0.207 940 K C 1.737 178.256 176.600 -0.134 0.000 1.049 940 K CA 1.969 58.124 56.287 -0.219 0.000 0.931 940 K CB -1.090 31.247 32.500 -0.271 0.000 0.714 940 K HN 0.425 nan 8.250 nan 0.000 0.440 941 E N 0.099 120.254 120.200 -0.075 0.000 2.072 941 E HA 0.023 4.375 4.350 0.004 0.000 0.190 941 E C 2.154 178.739 176.600 -0.026 0.000 0.982 941 E CA 1.005 57.369 56.400 -0.059 0.000 0.803 941 E CB -0.182 29.481 29.700 -0.061 0.000 0.755 941 E HN 0.461 nan 8.360 nan 0.000 0.453 942 L N 0.669 121.878 121.223 -0.024 0.000 2.042 942 L HA -0.220 4.122 4.340 0.004 0.000 0.210 942 L C 2.558 179.528 176.870 0.167 0.000 1.076 942 L CA 1.100 55.983 54.840 0.072 0.000 0.749 942 L CB -0.522 41.474 42.059 -0.104 0.000 0.893 942 L HN 0.163 nan 8.230 nan 0.000 0.432 943 A N 0.408 123.257 122.820 0.047 0.000 1.883 943 A HA -0.240 4.083 4.320 0.004 0.000 0.217 943 A C 2.031 179.651 177.584 0.061 0.000 1.186 943 A CA 2.239 54.302 52.037 0.044 0.000 0.624 943 A CB -0.617 18.355 19.000 -0.047 0.000 0.822 943 A HN 0.459 nan 8.150 nan 0.000 0.444 944 N N -0.647 118.057 118.700 0.007 0.000 2.331 944 N HA -0.077 4.665 4.740 0.004 0.000 0.180 944 N C 1.610 177.112 175.510 -0.012 0.000 1.019 944 N CA 1.284 54.327 53.050 -0.012 0.000 0.881 944 N CB -0.252 38.208 38.487 -0.044 0.000 0.972 944 N HN 0.779 nan 8.380 nan 0.000 0.435 945 E N -0.515 119.685 120.200 0.001 0.000 2.076 945 E HA 0.006 4.359 4.350 0.004 0.000 0.190 945 E C 1.177 177.672 176.600 -0.175 0.000 0.979 945 E CA 0.494 56.832 56.400 -0.103 0.000 0.807 945 E CB -0.016 29.592 29.700 -0.152 0.000 0.761 945 E HN 0.205 nan 8.360 nan 0.000 0.454 946 F N 0.788 120.687 119.950 -0.086 0.000 2.186 946 F HA -0.159 4.371 4.527 0.005 0.000 0.299 946 F C 2.531 178.276 175.800 -0.092 0.000 1.090 946 F CA 1.448 59.396 58.000 -0.087 0.000 1.307 946 F CB -0.395 38.606 39.000 0.002 0.000 1.019 946 F HN 0.046 nan 8.300 nan 0.000 0.489 947 T N 0.328 114.947 114.554 0.108 0.000 2.684 947 T HA -0.273 4.079 4.350 0.004 0.000 0.267 947 T C 1.931 176.624 174.700 -0.012 0.000 1.036 947 T CA 1.925 64.051 62.100 0.043 0.000 1.148 947 T CB -0.435 68.451 68.868 0.030 0.000 0.863 947 T HN 0.372 nan 8.240 nan 0.000 0.436 948 R N 0.624 121.089 120.500 -0.058 0.000 2.153 948 R HA 0.213 4.556 4.340 0.004 0.000 0.218 948 R C 2.283 178.497 176.300 -0.143 0.000 1.072 948 R CA 0.939 56.995 56.100 -0.072 0.000 0.990 948 R CB -0.405 29.857 30.300 -0.064 0.000 0.889 948 R HN 0.306 nan 8.270 nan 0.000 0.452 949 M N 0.779 120.172 119.600 -0.344 0.000 2.254 949 M HA 0.093 4.576 4.480 0.004 0.000 0.265 949 M C 2.329 178.504 176.300 -0.208 0.000 1.066 949 M CA 1.458 56.327 55.300 -0.719 0.000 1.123 949 M CB 0.007 31.945 32.600 -1.103 0.000 1.388 949 M HN 0.421 nan 8.290 nan 0.000 0.425 950 A N 0.785 123.558 122.820 -0.079 0.000 2.067 950 A HA -0.113 4.209 4.320 0.004 0.000 0.219 950 A C 2.358 179.964 177.584 0.038 0.000 1.158 950 A CA 1.824 53.870 52.037 0.016 0.000 0.661 950 A CB -0.939 18.082 19.000 0.035 0.000 0.801 950 A HN 0.527 nan 8.150 nan 0.000 0.452 951 R N -0.343 120.179 120.500 0.037 0.000 2.241 951 R HA -0.050 4.292 4.340 0.004 0.000 0.224 951 R C 0.528 176.878 176.300 0.083 0.000 1.101 951 R CA 1.586 57.717 56.100 0.052 0.000 0.995 951 R CB -0.665 29.661 30.300 0.044 0.000 0.870 951 R HN 0.472 nan 8.270 nan 0.000 0.463 952 D N -1.538 118.953 120.400 0.150 0.000 2.586 952 D HA 0.205 4.848 4.640 0.004 0.000 0.254 952 D C -2.181 174.244 176.300 0.209 0.000 1.248 952 D CA -2.054 52.038 54.000 0.154 0.000 0.843 952 D CB 1.583 42.465 40.800 0.137 0.000 1.332 952 D HN 0.021 nan 8.370 nan 0.000 0.523 953 P HA -0.051 nan 4.420 nan 0.000 0.215 953 P C -1.505 175.856 177.300 0.102 0.000 1.157 953 P CA 1.122 64.299 63.100 0.129 0.000 0.868 953 P CB -0.547 31.190 31.700 0.062 0.000 0.788 954 P HA 0.004 nan 4.420 nan 0.000 0.229 954 P C 1.724 178.996 177.300 -0.048 0.000 1.160 954 P CA 0.915 64.019 63.100 0.006 0.000 0.777 954 P CB -0.481 31.215 31.700 -0.006 0.000 0.814 955 R N -0.776 119.655 120.500 -0.115 0.000 2.092 955 R HA -0.130 4.212 4.340 0.004 0.000 0.231 955 R C 1.402 177.447 176.300 -0.425 0.000 1.119 955 R CA 1.569 57.474 56.100 -0.326 0.000 0.970 955 R CB -0.393 29.592 30.300 -0.525 0.000 0.864 955 R HN 0.196 nan 8.270 nan 0.000 0.440 956 Y N -0.602 119.680 120.300 -0.030 0.000 2.503 956 Y HA 0.277 4.821 4.550 -0.009 0.000 0.277 956 Y C 0.470 176.352 175.900 -0.030 0.000 1.102 956 Y CA -0.100 57.974 58.100 -0.042 0.000 1.261 956 Y CB 0.650 39.069 38.460 -0.068 0.000 1.096 956 Y HN -0.100 nan 8.280 nan 0.000 0.546 957 L N 0.393 121.683 121.223 0.111 0.000 2.362 957 L HA 0.619 4.962 4.340 0.004 0.000 0.271 957 L C -1.231 175.662 176.870 0.038 0.000 1.002 957 L CA -1.076 53.804 54.840 0.066 0.000 0.818 957 L CB 2.604 44.708 42.059 0.076 0.000 1.298 957 L HN -0.375 nan 8.230 nan 0.000 0.420 958 V N 3.788 123.719 119.914 0.029 0.000 2.380 958 V HA 0.389 4.511 4.120 0.004 0.000 0.286 958 V C 0.119 176.243 176.094 0.050 0.000 1.015 958 V CA -0.448 61.867 62.300 0.025 0.000 0.834 958 V CB 1.532 33.358 31.823 0.005 0.000 1.009 958 V HN 0.617 nan 8.190 nan 0.000 0.428 959 I N 0.000 120.607 120.570 0.061 0.000 2.984 959 I HA 0.000 4.172 4.170 0.004 0.000 0.288 959 I CA 0.000 61.348 61.300 0.080 0.000 1.566 959 I CB 0.000 38.050 38.000 0.084 0.000 1.214 959 I HN 0.000 nan 8.210 nan 0.000 0.494