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 1zuc_1_B DATA FIRST_RESID 682 DATA SEQUENCE QLIPPLINLL MSIEPDVIYA GHDNTKPDTS SSLLTSLNQL GERQLLSVVK DATA SEQUENCE WSKSLPGFRN LHIDDQITLI QYSWMSLMVF GLGWRSYKHV SGQMLYFAPD DATA SEQUENCE LILNEQRMKE SSFYSLCLTM WQIPQEFVKL QVSQEEFLCM KVLLLLNTIP DATA SEQUENCE LEGLRSQTQF EEMRSSYIRE LIKAIGLRQK GVVSSSQRFY QLTKLLDNLH DATA SEQUENCE DLVKQLHLYC LNTFIQSRAL SVEFPEMMSE VIAAQLPKIL AGMVKPLLFH DATA SEQUENCE K 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 682 Q HA 0.000 nan 4.340 nan 0.000 0.214 682 Q C 0.000 176.005 176.000 0.008 0.000 1.003 682 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 682 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 683 L N 2.030 123.258 121.223 0.009 0.000 2.567 683 L HA 0.198 4.542 4.340 0.006 0.000 0.225 683 L C 0.197 177.073 176.870 0.011 0.000 1.119 683 L CA 0.079 54.925 54.840 0.009 0.000 0.871 683 L CB 0.429 42.494 42.059 0.009 0.000 1.036 683 L HN 0.104 nan 8.230 nan 0.000 0.459 684 I N 1.434 122.011 120.570 0.013 0.000 2.452 684 I HA 0.170 4.344 4.170 0.006 0.000 0.287 684 I C -1.971 174.154 176.117 0.012 0.000 1.079 684 I CA -2.590 58.719 61.300 0.016 0.000 1.387 684 I CB -0.339 37.674 38.000 0.021 0.000 1.404 684 I HN -0.213 nan 8.210 nan 0.000 0.522 685 P HA 0.034 nan 4.420 nan 0.000 0.264 685 P C -1.669 175.634 177.300 0.006 0.000 1.183 685 P CA -0.691 62.411 63.100 0.003 0.000 0.763 685 P CB -0.005 31.695 31.700 0.000 0.000 0.807 686 P HA -0.202 nan 4.420 nan 0.000 0.216 686 P C 1.406 178.710 177.300 0.007 0.000 1.153 686 P CA 1.089 64.191 63.100 0.004 0.000 0.858 686 P CB -0.035 31.663 31.700 -0.004 0.000 0.789 687 L N -0.372 120.847 121.223 -0.006 0.000 2.079 687 L HA -0.124 4.219 4.340 0.006 0.000 0.210 687 L C 2.502 179.399 176.870 0.045 0.000 1.081 687 L CA 1.571 56.413 54.840 0.002 0.000 0.752 687 L CB -1.343 40.683 42.059 -0.055 0.000 0.896 687 L HN -0.159 nan 8.230 nan 0.000 0.433 688 I N -0.497 120.097 120.570 0.039 0.000 2.202 688 I HA -0.324 3.850 4.170 0.006 0.000 0.242 688 I C 2.050 178.199 176.117 0.053 0.000 1.091 688 I CA 1.718 63.050 61.300 0.054 0.000 1.368 688 I CB -0.478 37.546 38.000 0.040 0.000 1.058 688 I HN 0.392 nan 8.210 nan 0.000 0.410 689 N N 0.813 119.538 118.700 0.041 0.000 2.166 689 N HA -0.192 4.552 4.740 0.006 0.000 0.186 689 N C 1.965 177.506 175.510 0.052 0.000 1.019 689 N CA 0.826 53.901 53.050 0.042 0.000 0.856 689 N CB -0.065 38.442 38.487 0.032 0.000 0.993 689 N HN 0.281 nan 8.380 nan 0.000 0.426 690 L N 1.050 122.304 121.223 0.052 0.000 2.017 690 L HA -0.132 4.212 4.340 0.006 0.000 0.208 690 L C 1.934 178.855 176.870 0.085 0.000 1.073 690 L CA 1.076 55.951 54.840 0.058 0.000 0.745 690 L CB -0.201 41.886 42.059 0.047 0.000 0.894 690 L HN 0.211 nan 8.230 nan 0.000 0.432 691 L N -0.976 120.308 121.223 0.103 0.000 2.013 691 L HA -0.311 4.033 4.340 0.006 0.000 0.212 691 L C 2.685 179.639 176.870 0.141 0.000 1.073 691 L CA 1.703 56.628 54.840 0.143 0.000 0.753 691 L CB -0.545 41.600 42.059 0.143 0.000 0.890 691 L HN 0.433 nan 8.230 nan 0.000 0.432 692 M N 0.232 119.890 119.600 0.097 0.000 2.117 692 M HA -0.189 4.294 4.480 0.006 0.000 0.262 692 M C 2.582 178.940 176.300 0.097 0.000 1.065 692 M CA 2.253 57.605 55.300 0.087 0.000 1.114 692 M CB -0.442 32.197 32.600 0.065 0.000 1.361 692 M HN 0.329 nan 8.290 nan 0.000 0.408 693 S N 0.132 115.886 115.700 0.091 0.000 2.419 693 S HA -0.116 4.358 4.470 0.006 0.000 0.233 693 S C 1.651 176.317 174.600 0.110 0.000 1.016 693 S CA 1.198 59.450 58.200 0.086 0.000 0.974 693 S CB -1.221 62.021 63.200 0.069 0.000 0.786 693 S HN 0.748 nan 8.310 nan 0.000 0.492 694 I N -1.920 118.741 120.570 0.151 0.000 3.904 694 I HA 0.397 4.571 4.170 0.006 0.000 0.333 694 I C -0.016 176.277 176.117 0.294 0.000 1.361 694 I CA -0.541 60.883 61.300 0.206 0.000 1.116 694 I CB -0.030 38.083 38.000 0.189 0.000 1.028 694 I HN -0.060 nan 8.210 nan 0.000 0.398 695 E N 3.385 123.704 120.200 0.199 0.000 2.404 695 E HA 0.260 4.613 4.350 0.006 0.000 0.261 695 E C -1.994 174.661 176.600 0.091 0.000 1.074 695 E CA -1.230 55.237 56.400 0.111 0.000 0.917 695 E CB 0.329 30.079 29.700 0.083 0.000 0.965 695 E HN 0.218 nan 8.360 nan 0.000 0.433 696 P HA 0.113 nan 4.420 nan 0.000 0.274 696 P C -0.155 177.185 177.300 0.068 0.000 1.237 696 P CA -0.291 62.843 63.100 0.057 0.000 0.793 696 P CB 0.670 32.381 31.700 0.019 0.000 0.977 697 D N -0.404 120.041 120.400 0.075 0.000 2.380 697 D HA 0.066 4.709 4.640 0.006 0.000 0.254 697 D C 0.001 176.338 176.300 0.061 0.000 1.288 697 D CA -0.115 53.930 54.000 0.075 0.000 1.008 697 D CB 0.575 41.425 40.800 0.084 0.000 1.099 697 D HN -0.025 nan 8.370 nan 0.000 0.537 698 V N 1.385 121.325 119.914 0.043 0.000 2.599 698 V HA -0.011 4.113 4.120 0.006 0.000 0.300 698 V C 0.463 176.534 176.094 -0.038 0.000 1.034 698 V CA 0.545 62.823 62.300 -0.036 0.000 1.115 698 V CB 0.134 31.886 31.823 -0.117 0.000 0.934 698 V HN 0.223 nan 8.190 nan 0.000 0.485 699 I N 5.892 126.424 120.570 -0.064 0.000 2.378 699 I HA 0.399 4.572 4.170 0.006 0.000 0.291 699 I C -0.675 175.398 176.117 -0.073 0.000 0.992 699 I CA -0.496 60.808 61.300 0.008 0.000 1.154 699 I CB 1.298 39.334 38.000 0.060 0.000 1.315 699 I HN 0.449 nan 8.210 nan 0.000 0.448 700 Y N 3.480 123.808 120.300 0.046 0.000 2.320 700 Y HA 0.403 4.957 4.550 0.006 0.000 0.324 700 Y C 1.166 177.085 175.900 0.032 0.000 1.190 700 Y CA -0.301 57.818 58.100 0.031 0.000 1.215 700 Y CB 1.611 40.085 38.460 0.023 0.000 1.221 700 Y HN 0.650 nan 8.280 nan 0.000 0.486 701 A N 1.809 124.738 122.820 0.182 0.000 2.016 701 A HA 0.250 4.574 4.320 0.006 0.000 0.217 701 A C 1.813 179.468 177.584 0.118 0.000 1.162 701 A CA 0.877 52.983 52.037 0.116 0.000 0.662 701 A CB -1.092 17.948 19.000 0.067 0.000 0.812 701 A HN 1.461 nan 8.150 nan 0.000 0.450 702 G N -0.930 107.955 108.800 0.141 0.000 2.176 702 G HA2 -0.292 3.671 3.960 0.006 0.000 0.252 702 G HA3 -0.292 3.671 3.960 0.006 0.000 0.252 702 G C 0.079 175.023 174.900 0.073 0.000 1.024 702 G CA 0.435 45.582 45.100 0.077 0.000 0.755 702 G HN 0.920 nan 8.290 nan 0.000 0.507 703 H N 0.823 119.898 119.070 0.010 0.000 2.683 703 H HA 0.217 4.776 4.556 0.006 0.000 0.339 703 H C 1.800 177.122 175.328 -0.011 0.000 1.081 703 H CA 0.683 56.726 56.048 -0.009 0.000 1.432 703 H CB 0.903 30.654 29.762 -0.018 0.000 1.462 703 H HN 0.419 nan 8.280 nan 0.000 0.557 704 D N 3.952 124.033 120.400 -0.531 0.000 2.156 704 D HA -0.310 4.334 4.640 0.006 0.000 0.190 704 D C 0.598 176.810 176.300 -0.146 0.000 0.998 704 D CA 1.824 55.632 54.000 -0.321 0.000 0.842 704 D CB -0.066 40.513 40.800 -0.368 0.000 0.974 704 D HN 0.754 nan 8.370 nan 0.000 0.447 705 N N -1.670 116.969 118.700 -0.102 0.000 2.951 705 N HA -0.210 4.534 4.740 0.006 0.000 0.218 705 N C 1.044 176.561 175.510 0.013 0.000 0.858 705 N CA 1.962 55.056 53.050 0.074 0.000 1.050 705 N CB -1.884 36.665 38.487 0.104 0.000 1.012 705 N HN 0.674 nan 8.380 nan 0.000 0.611 706 T N -2.404 112.133 114.554 -0.029 0.000 3.129 706 T HA 0.199 4.553 4.350 0.006 0.000 0.251 706 T C 0.534 175.219 174.700 -0.026 0.000 1.117 706 T CA 0.453 62.538 62.100 -0.024 0.000 1.034 706 T CB 0.481 69.330 68.868 -0.031 0.000 0.968 706 T HN 0.153 nan 8.240 nan 0.000 0.526 707 K N 1.666 122.047 120.400 -0.033 0.000 2.318 707 K HA 0.546 4.869 4.320 0.006 0.000 0.249 707 K C -3.006 173.596 176.600 0.004 0.000 0.942 707 K CA -2.431 53.841 56.287 -0.026 0.000 0.808 707 K CB 1.609 34.077 32.500 -0.053 0.000 1.189 707 K HN -0.025 nan 8.250 nan 0.000 0.428 708 P HA 0.009 nan 4.420 nan 0.000 0.268 708 P C -0.956 176.369 177.300 0.042 0.000 1.205 708 P CA -0.072 63.040 63.100 0.019 0.000 0.771 708 P CB 0.389 32.093 31.700 0.006 0.000 0.858 709 D N 0.724 121.155 120.400 0.052 0.000 2.414 709 D HA 0.218 4.862 4.640 0.006 0.000 0.242 709 D C 0.497 176.833 176.300 0.060 0.000 1.129 709 D CA 0.619 54.666 54.000 0.078 0.000 0.885 709 D CB 0.326 41.142 40.800 0.026 0.000 1.198 709 D HN 0.366 nan 8.370 nan 0.000 0.437 710 T N -2.674 111.931 114.554 0.084 0.000 2.916 710 T HA 0.316 4.670 4.350 0.006 0.000 0.292 710 T C 1.116 175.884 174.700 0.113 0.000 1.064 710 T CA -0.598 61.547 62.100 0.075 0.000 1.011 710 T CB 1.649 70.552 68.868 0.058 0.000 1.152 710 T HN 0.118 nan 8.240 nan 0.000 0.510 711 S N 1.012 116.789 115.700 0.130 0.000 2.374 711 S HA -0.193 4.280 4.470 0.006 0.000 0.227 711 S C 2.195 176.885 174.600 0.149 0.000 1.037 711 S CA 2.434 60.756 58.200 0.204 0.000 1.024 711 S CB -1.020 62.296 63.200 0.194 0.000 0.861 711 S HN 0.994 nan 8.310 nan 0.000 0.456 712 S N 0.972 116.729 115.700 0.094 0.000 2.387 712 S HA -0.089 4.384 4.470 0.006 0.000 0.226 712 S C 2.146 176.775 174.600 0.049 0.000 1.026 712 S CA 1.697 59.931 58.200 0.057 0.000 0.972 712 S CB -0.933 62.292 63.200 0.041 0.000 0.814 712 S HN 0.828 nan 8.310 nan 0.000 0.477 713 S N 1.711 117.457 115.700 0.078 0.000 2.387 713 S HA 0.113 4.587 4.470 0.006 0.000 0.226 713 S C 1.988 176.680 174.600 0.154 0.000 1.026 713 S CA 0.814 59.077 58.200 0.104 0.000 0.972 713 S CB -0.906 62.363 63.200 0.115 0.000 0.814 713 S HN 0.527 nan 8.310 nan 0.000 0.477 714 L N 0.744 122.046 121.223 0.133 0.000 1.994 714 L HA -0.040 4.304 4.340 0.006 0.000 0.208 714 L C 2.705 179.560 176.870 -0.024 0.000 1.071 714 L CA 1.425 56.293 54.840 0.047 0.000 0.745 714 L CB -0.596 41.562 42.059 0.165 0.000 0.892 714 L HN 0.328 nan 8.230 nan 0.000 0.431 715 L N -1.137 120.071 121.223 -0.025 0.000 2.056 715 L HA -0.177 4.166 4.340 0.006 0.000 0.207 715 L C 2.606 179.367 176.870 -0.182 0.000 1.078 715 L CA 1.292 56.039 54.840 -0.156 0.000 0.749 715 L CB -0.850 41.126 42.059 -0.138 0.000 0.901 715 L HN 0.261 nan 8.230 nan 0.000 0.433 716 T N -0.879 113.604 114.554 -0.118 0.000 2.720 716 T HA -0.190 4.164 4.350 0.006 0.000 0.268 716 T C 2.172 176.819 174.700 -0.088 0.000 1.037 716 T CA 1.820 63.847 62.100 -0.122 0.000 1.144 716 T CB -0.120 68.715 68.868 -0.055 0.000 0.864 716 T HN 0.251 nan 8.240 nan 0.000 0.444 717 S N 0.943 116.628 115.700 -0.025 0.000 2.368 717 S HA 0.091 4.565 4.470 0.006 0.000 0.224 717 S C 2.027 176.574 174.600 -0.088 0.000 1.029 717 S CA 0.672 58.870 58.200 -0.002 0.000 0.988 717 S CB -0.394 62.863 63.200 0.094 0.000 0.838 717 S HN 0.343 nan 8.310 nan 0.000 0.462 718 L N 1.716 122.838 121.223 -0.169 0.000 2.042 718 L HA -0.159 4.185 4.340 0.006 0.000 0.210 718 L C 2.122 178.923 176.870 -0.114 0.000 1.076 718 L CA 0.940 55.656 54.840 -0.206 0.000 0.749 718 L CB -0.579 41.300 42.059 -0.299 0.000 0.893 718 L HN 0.273 nan 8.230 nan 0.000 0.432 719 N N -0.490 118.113 118.700 -0.162 0.000 2.216 719 N HA -0.204 4.539 4.740 0.006 0.000 0.183 719 N C 1.783 177.239 175.510 -0.089 0.000 1.017 719 N CA 0.945 53.894 53.050 -0.169 0.000 0.861 719 N CB -0.147 38.092 38.487 -0.413 0.000 0.986 719 N HN 0.409 nan 8.380 nan 0.000 0.428 720 Q N 0.274 120.032 119.800 -0.070 0.000 2.050 720 Q HA -0.086 4.257 4.340 0.006 0.000 0.202 720 Q C 1.977 177.982 176.000 0.008 0.000 0.980 720 Q CA 0.928 56.718 55.803 -0.022 0.000 0.840 720 Q CB -0.119 28.615 28.738 -0.007 0.000 0.898 720 Q HN 0.153 nan 8.270 nan 0.000 0.424 721 L N 0.442 121.673 121.223 0.013 0.000 2.013 721 L HA -0.117 4.226 4.340 0.006 0.000 0.212 721 L C 2.149 179.057 176.870 0.063 0.000 1.073 721 L CA 2.510 57.377 54.840 0.046 0.000 0.753 721 L CB -1.214 40.871 42.059 0.043 0.000 0.890 721 L HN 0.355 nan 8.230 nan 0.000 0.432 722 G N -1.297 107.537 108.800 0.057 0.000 2.491 722 G HA2 -0.409 3.555 3.960 0.006 0.000 0.218 722 G HA3 -0.409 3.555 3.960 0.006 0.000 0.218 722 G C 1.484 176.398 174.900 0.023 0.000 1.180 722 G CA 1.055 46.201 45.100 0.077 0.000 0.774 722 G HN 0.483 nan 8.290 nan 0.000 0.562 723 E N 0.515 120.710 120.200 -0.008 0.000 2.058 723 E HA -0.130 4.223 4.350 0.006 0.000 0.194 723 E C 2.654 179.263 176.600 0.015 0.000 0.997 723 E CA 1.302 57.692 56.400 -0.016 0.000 0.801 723 E CB -0.192 29.503 29.700 -0.007 0.000 0.746 723 E HN 0.493 nan 8.360 nan 0.000 0.450 724 R N -0.256 120.266 120.500 0.037 0.000 2.075 724 R HA -0.095 4.249 4.340 0.006 0.000 0.232 724 R C 2.656 178.995 176.300 0.066 0.000 1.126 724 R CA 1.656 57.789 56.100 0.056 0.000 0.963 724 R CB -0.284 30.057 30.300 0.069 0.000 0.858 724 R HN 0.320 nan 8.270 nan 0.000 0.435 725 Q N 0.262 120.108 119.800 0.076 0.000 2.124 725 Q HA -0.163 4.180 4.340 0.006 0.000 0.202 725 Q C 2.015 178.068 176.000 0.088 0.000 0.977 725 Q CA 0.970 56.826 55.803 0.089 0.000 0.850 725 Q CB -0.099 28.711 28.738 0.121 0.000 0.901 725 Q HN 0.149 nan 8.270 nan 0.000 0.429 726 L N 0.670 121.936 121.223 0.071 0.000 2.017 726 L HA -0.179 4.164 4.340 0.006 0.000 0.208 726 L C 2.036 178.947 176.870 0.067 0.000 1.073 726 L CA 1.606 56.480 54.840 0.056 0.000 0.745 726 L CB -0.759 41.281 42.059 -0.032 0.000 0.894 726 L HN 0.249 nan 8.230 nan 0.000 0.432 727 L N -1.536 119.721 121.223 0.056 0.000 2.081 727 L HA -0.277 4.067 4.340 0.006 0.000 0.212 727 L C 2.680 179.605 176.870 0.092 0.000 1.080 727 L CA 1.654 56.534 54.840 0.066 0.000 0.754 727 L CB -0.618 41.475 42.059 0.056 0.000 0.893 727 L HN 0.345 nan 8.230 nan 0.000 0.433 728 S N -0.739 115.016 115.700 0.092 0.000 2.371 728 S HA -0.123 4.351 4.470 0.006 0.000 0.224 728 S C 1.954 176.642 174.600 0.147 0.000 1.029 728 S CA 1.052 59.314 58.200 0.104 0.000 0.978 728 S CB -0.059 63.184 63.200 0.071 0.000 0.833 728 S HN 0.185 nan 8.310 nan 0.000 0.466 729 V N 1.586 121.583 119.914 0.138 0.000 2.287 729 V HA -0.140 3.984 4.120 0.006 0.000 0.248 729 V C 2.487 178.750 176.094 0.282 0.000 1.053 729 V CA 1.863 64.301 62.300 0.229 0.000 1.027 729 V CB -0.786 31.150 31.823 0.187 0.000 0.646 729 V HN 0.411 nan 8.190 nan 0.000 0.447 730 V N 0.124 120.151 119.914 0.189 0.000 2.287 730 V HA -0.318 3.806 4.120 0.006 0.000 0.248 730 V C 2.492 178.684 176.094 0.163 0.000 1.053 730 V CA 2.508 64.907 62.300 0.164 0.000 1.027 730 V CB -0.705 31.190 31.823 0.120 0.000 0.646 730 V HN 0.571 nan 8.190 nan 0.000 0.447 731 K N -0.368 120.129 120.400 0.161 0.000 2.009 731 K HA -0.269 4.054 4.320 0.006 0.000 0.210 731 K C 1.878 178.593 176.600 0.191 0.000 1.049 731 K CA 2.234 58.612 56.287 0.152 0.000 0.929 731 K CB -0.767 31.816 32.500 0.137 0.000 0.714 731 K HN 0.531 nan 8.250 nan 0.000 0.440 732 W N 1.425 122.733 121.300 0.013 0.000 2.318 732 W HA -0.272 4.391 4.660 0.006 0.000 0.313 732 W C 2.217 178.712 176.519 -0.040 0.000 1.221 732 W CA 3.038 60.375 57.345 -0.013 0.000 1.266 732 W CB -0.912 28.531 29.460 -0.030 0.000 1.150 732 W HN 0.275 nan 8.180 nan 0.000 0.496 733 S N 0.197 115.852 115.700 -0.075 0.000 2.399 733 S HA -0.225 4.248 4.470 0.006 0.000 0.231 733 S C 1.743 176.286 174.600 -0.095 0.000 1.022 733 S CA 1.546 59.504 58.200 -0.404 0.000 0.983 733 S CB -0.649 62.370 63.200 -0.302 0.000 0.803 733 S HN 0.455 nan 8.310 nan 0.000 0.480 734 K N 0.971 121.387 120.400 0.026 0.000 2.209 734 K HA 0.086 4.410 4.320 0.006 0.000 0.204 734 K C 1.827 178.430 176.600 0.005 0.000 1.048 734 K CA 1.368 57.689 56.287 0.057 0.000 0.940 734 K CB -0.178 32.361 32.500 0.065 0.000 0.729 734 K HN 0.379 nan 8.250 nan 0.000 0.451 735 S N 0.562 116.227 115.700 -0.057 0.000 2.535 735 S HA 0.068 4.541 4.470 0.006 0.000 0.214 735 S C 0.139 174.655 174.600 -0.140 0.000 0.980 735 S CA -0.414 57.746 58.200 -0.066 0.000 0.907 735 S CB 0.155 63.340 63.200 -0.024 0.000 0.790 735 S HN 0.120 nan 8.310 nan 0.000 0.510 736 L N 4.287 125.332 121.223 -0.297 0.000 2.456 736 L HA 0.317 4.660 4.340 0.006 0.000 0.277 736 L C -2.808 174.006 176.870 -0.095 0.000 1.124 736 L CA -2.055 52.555 54.840 -0.383 0.000 0.880 736 L CB -0.212 41.331 42.059 -0.860 0.000 1.192 736 L HN -0.153 nan 8.230 nan 0.000 0.463 737 P HA 0.187 nan 4.420 nan 0.000 0.262 737 P C 0.694 178.082 177.300 0.147 0.000 1.182 737 P CA 1.099 64.245 63.100 0.077 0.000 0.761 737 P CB 0.686 32.429 31.700 0.071 0.000 0.795 738 G N 2.480 111.341 108.800 0.102 0.000 2.317 738 G HA2 -0.376 3.588 3.960 0.006 0.000 0.227 738 G HA3 -0.376 3.588 3.960 0.006 0.000 0.227 738 G C 0.910 175.894 174.900 0.140 0.000 1.042 738 G CA 0.175 45.347 45.100 0.119 0.000 0.623 738 G HN 0.477 nan 8.290 nan 0.000 0.509 739 F N 3.055 122.989 119.950 -0.027 0.000 2.113 739 F HA 0.073 4.603 4.527 0.006 0.000 0.297 739 F C 2.883 178.669 175.800 -0.023 0.000 1.103 739 F CA 2.075 60.051 58.000 -0.041 0.000 1.248 739 F CB -0.285 38.637 39.000 -0.130 0.000 0.999 739 F HN 0.361 nan 8.300 nan 0.000 0.475 740 R N 0.001 120.529 120.500 0.047 0.000 2.200 740 R HA -0.150 4.193 4.340 0.006 0.000 0.234 740 R C 1.131 177.379 176.300 -0.088 0.000 1.127 740 R CA 1.728 57.804 56.100 -0.038 0.000 0.989 740 R CB -0.969 29.337 30.300 0.010 0.000 0.869 740 R HN 0.265 nan 8.270 nan 0.000 0.459 741 N N 0.837 119.497 118.700 -0.066 0.000 2.412 741 N HA 0.089 4.833 4.740 0.006 0.000 0.184 741 N C 0.276 175.743 175.510 -0.071 0.000 1.101 741 N CA 0.345 53.362 53.050 -0.055 0.000 0.881 741 N CB 0.178 38.654 38.487 -0.018 0.000 0.969 741 N HN 0.231 nan 8.380 nan 0.000 0.459 742 L N 0.841 121.984 121.223 -0.133 0.000 2.436 742 L HA 0.124 4.468 4.340 0.006 0.000 0.265 742 L C 1.210 178.008 176.870 -0.121 0.000 1.168 742 L CA -0.559 54.207 54.840 -0.123 0.000 0.815 742 L CB 0.420 42.349 42.059 -0.217 0.000 1.109 742 L HN 0.199 nan 8.230 nan 0.000 0.462 743 H N 1.523 120.515 119.070 -0.129 0.000 3.038 743 H HA -0.091 4.468 4.556 0.006 0.000 0.338 743 H C 0.819 176.058 175.328 -0.148 0.000 1.041 743 H CA 0.389 56.370 56.048 -0.111 0.000 1.394 743 H CB 1.077 30.788 29.762 -0.086 0.000 1.357 743 H HN 0.606 nan 8.280 nan 0.000 0.600 744 I N 3.652 124.084 120.570 -0.230 0.000 2.335 744 I HA -0.276 3.898 4.170 0.006 0.000 0.251 744 I C 1.531 177.680 176.117 0.054 0.000 1.129 744 I CA 1.524 62.765 61.300 -0.099 0.000 1.402 744 I CB -0.243 37.677 38.000 -0.134 0.000 1.069 744 I HN 0.600 nan 8.210 nan 0.000 0.424 745 D N 0.644 121.230 120.400 0.310 0.000 2.144 745 D HA -0.169 4.474 4.640 0.006 0.000 0.199 745 D C 1.808 178.099 176.300 -0.016 0.000 0.984 745 D CA 1.335 55.400 54.000 0.109 0.000 0.834 745 D CB -0.363 40.443 40.800 0.010 0.000 0.955 745 D HN 0.414 nan 8.370 nan 0.000 0.465 746 D N 0.559 120.947 120.400 -0.020 0.000 2.097 746 D HA -0.110 4.534 4.640 0.006 0.000 0.197 746 D C 2.149 178.367 176.300 -0.136 0.000 0.984 746 D CA 0.738 54.675 54.000 -0.105 0.000 0.826 746 D CB -0.269 40.473 40.800 -0.096 0.000 0.973 746 D HN 0.326 nan 8.370 nan 0.000 0.460 747 Q N 0.112 119.778 119.800 -0.224 0.000 2.061 747 Q HA -0.117 4.227 4.340 0.006 0.000 0.204 747 Q C 2.493 178.541 176.000 0.081 0.000 0.984 747 Q CA 0.897 56.525 55.803 -0.293 0.000 0.846 747 Q CB -0.097 28.410 28.738 -0.384 0.000 0.902 747 Q HN 0.351 nan 8.270 nan 0.000 0.421 748 I N 0.278 120.859 120.570 0.019 0.000 2.226 748 I HA -0.265 3.909 4.170 0.006 0.000 0.245 748 I C 2.227 178.333 176.117 -0.018 0.000 1.100 748 I CA 1.166 62.487 61.300 0.034 0.000 1.374 748 I CB -0.361 37.642 38.000 0.006 0.000 1.057 748 I HN 0.229 nan 8.210 nan 0.000 0.413 749 T N 1.337 115.818 114.554 -0.121 0.000 2.708 749 T HA -0.130 4.224 4.350 0.006 0.000 0.266 749 T C 1.950 176.408 174.700 -0.404 0.000 1.037 749 T CA 1.280 63.169 62.100 -0.352 0.000 1.146 749 T CB -0.304 68.301 68.868 -0.438 0.000 0.865 749 T HN 0.231 nan 8.240 nan 0.000 0.435 750 L N 0.183 121.342 121.223 -0.106 0.000 2.046 750 L HA -0.039 4.305 4.340 0.006 0.000 0.208 750 L C 2.446 179.439 176.870 0.205 0.000 1.077 750 L CA 1.195 56.102 54.840 0.112 0.000 0.747 750 L CB -0.575 41.690 42.059 0.343 0.000 0.896 750 L HN 0.270 nan 8.230 nan 0.000 0.432 751 I N -0.626 120.086 120.570 0.237 0.000 2.226 751 I HA -0.307 3.866 4.170 0.006 0.000 0.245 751 I C 2.617 178.914 176.117 0.300 0.000 1.100 751 I CA 1.325 62.776 61.300 0.252 0.000 1.374 751 I CB -0.299 37.841 38.000 0.234 0.000 1.057 751 I HN 0.331 nan 8.210 nan 0.000 0.413 752 Q N -0.391 119.536 119.800 0.211 0.000 2.170 752 Q HA -0.202 4.142 4.340 0.006 0.000 0.203 752 Q C 2.134 178.423 176.000 0.482 0.000 0.976 752 Q CA 1.412 57.397 55.803 0.303 0.000 0.858 752 Q CB -0.094 28.709 28.738 0.108 0.000 0.907 752 Q HN 0.492 nan 8.270 nan 0.000 0.433 753 Y N 0.015 120.444 120.300 0.215 0.000 2.263 753 Y HA -0.082 4.472 4.550 0.008 0.000 0.292 753 Y C 2.557 178.518 175.900 0.103 0.000 1.130 753 Y CA 1.130 59.309 58.100 0.132 0.000 1.179 753 Y CB -0.400 38.117 38.460 0.094 0.000 0.998 753 Y HN 0.148 nan 8.280 nan 0.000 0.532 754 S N -0.420 115.466 115.700 0.309 0.000 2.524 754 S HA -0.039 4.434 4.470 0.006 0.000 0.215 754 S C 1.718 176.382 174.600 0.107 0.000 0.986 754 S CA -0.237 58.062 58.200 0.166 0.000 0.911 754 S CB -1.020 62.285 63.200 0.175 0.000 0.805 754 S HN 0.603 nan 8.310 nan 0.000 0.501 755 W N 1.355 122.752 121.300 0.163 0.000 2.338 755 W HA -0.138 4.526 4.660 0.007 0.000 0.304 755 W C 1.648 178.248 176.519 0.135 0.000 1.212 755 W CA 1.106 58.530 57.345 0.132 0.000 1.264 755 W CB -1.044 28.490 29.460 0.122 0.000 1.142 755 W HN 0.412 nan 8.180 nan 0.000 0.512 756 M N 3.159 122.264 119.600 -0.826 0.000 2.117 756 M HA -0.182 4.302 4.480 0.006 0.000 0.262 756 M C 2.647 178.801 176.300 -0.244 0.000 1.065 756 M CA 3.076 57.980 55.300 -0.661 0.000 1.114 756 M CB -0.805 31.243 32.600 -0.919 0.000 1.361 756 M HN 0.121 nan 8.290 nan 0.000 0.408 757 S N -0.154 115.413 115.700 -0.222 0.000 2.382 757 S HA -0.128 4.345 4.470 0.006 0.000 0.228 757 S C 1.945 176.538 174.600 -0.012 0.000 1.027 757 S CA 1.445 59.568 58.200 -0.128 0.000 0.991 757 S CB -1.183 61.916 63.200 -0.167 0.000 0.823 757 S HN 0.621 nan 8.310 nan 0.000 0.469 758 L N 0.298 121.534 121.223 0.021 0.000 2.056 758 L HA -0.025 4.318 4.340 0.006 0.000 0.207 758 L C 2.970 179.930 176.870 0.150 0.000 1.078 758 L CA 1.466 56.349 54.840 0.071 0.000 0.749 758 L CB -0.621 41.460 42.059 0.038 0.000 0.901 758 L HN 0.329 nan 8.230 nan 0.000 0.433 759 M N -0.940 118.758 119.600 0.164 0.000 2.080 759 M HA -0.225 4.258 4.480 0.006 0.000 0.260 759 M C 2.408 178.827 176.300 0.198 0.000 1.068 759 M CA 1.602 57.024 55.300 0.202 0.000 1.109 759 M CB -0.444 32.313 32.600 0.262 0.000 1.342 759 M HN 0.110 nan 8.290 nan 0.000 0.405 760 V N -0.360 119.647 119.914 0.156 0.000 2.515 760 V HA -0.236 3.888 4.120 0.006 0.000 0.250 760 V C 2.065 178.280 176.094 0.201 0.000 1.058 760 V CA 1.595 63.976 62.300 0.135 0.000 1.064 760 V CB -0.426 31.433 31.823 0.059 0.000 0.675 760 V HN 0.344 nan 8.190 nan 0.000 0.461 761 F N 1.631 121.636 119.950 0.091 0.000 2.102 761 F HA 0.021 4.551 4.527 0.006 0.000 0.298 761 F C 2.222 178.279 175.800 0.429 0.000 1.105 761 F CA 1.719 59.856 58.000 0.228 0.000 1.239 761 F CB -1.006 38.106 39.000 0.187 0.000 0.991 761 F HN 0.212 nan 8.300 nan 0.000 0.474 762 G N 0.085 109.150 108.800 0.443 0.000 2.418 762 G HA2 -0.277 3.687 3.960 0.006 0.000 0.217 762 G HA3 -0.277 3.687 3.960 0.006 0.000 0.217 762 G C 1.650 176.709 174.900 0.264 0.000 1.158 762 G CA 0.940 46.276 45.100 0.395 0.000 0.771 762 G HN 0.419 nan 8.290 nan 0.000 0.545 763 L N 1.683 123.013 121.223 0.180 0.000 2.042 763 L HA 0.091 4.435 4.340 0.006 0.000 0.210 763 L C 2.745 179.629 176.870 0.023 0.000 1.076 763 L CA 2.536 57.412 54.840 0.060 0.000 0.749 763 L CB -1.061 40.976 42.059 -0.037 0.000 0.893 763 L HN 0.154 nan 8.230 nan 0.000 0.432 764 G N -0.793 108.013 108.800 0.011 0.000 2.476 764 G HA2 -0.348 3.615 3.960 0.006 0.000 0.218 764 G HA3 -0.348 3.615 3.960 0.006 0.000 0.218 764 G C 1.474 176.468 174.900 0.157 0.000 1.164 764 G CA 0.864 45.886 45.100 -0.130 0.000 0.768 764 G HN 0.655 nan 8.290 nan 0.000 0.560 765 W N 1.474 122.834 121.300 0.099 0.000 2.380 765 W HA -0.062 4.601 4.660 0.005 0.000 0.317 765 W C 2.771 179.214 176.519 -0.127 0.000 1.196 765 W CA 1.357 58.620 57.345 -0.136 0.000 1.307 765 W CB -0.203 28.661 29.460 -0.993 0.000 1.157 765 W HN 0.166 nan 8.180 nan 0.000 0.483 766 R N 0.289 120.770 120.500 -0.032 0.000 2.113 766 R HA -0.185 4.159 4.340 0.006 0.000 0.244 766 R C 2.413 178.631 176.300 -0.137 0.000 1.142 766 R CA 2.303 58.364 56.100 -0.065 0.000 0.953 766 R CB -0.851 29.500 30.300 0.084 0.000 0.860 766 R HN 0.098 nan 8.270 nan 0.000 0.438 767 S N 0.097 115.777 115.700 -0.033 0.000 2.368 767 S HA -0.175 4.299 4.470 0.006 0.000 0.224 767 S C 1.594 176.181 174.600 -0.022 0.000 1.029 767 S CA 1.140 59.346 58.200 0.011 0.000 0.988 767 S CB -0.447 62.774 63.200 0.035 0.000 0.838 767 S HN 0.364 nan 8.310 nan 0.000 0.462 768 Y N 2.794 122.969 120.300 -0.209 0.000 2.097 768 Y HA -0.169 4.385 4.550 0.007 0.000 0.282 768 Y C 1.970 177.593 175.900 -0.463 0.000 1.152 768 Y CA 1.555 59.483 58.100 -0.287 0.000 1.136 768 Y CB -0.313 37.982 38.460 -0.276 0.000 0.975 768 Y HN -0.007 nan 8.280 nan 0.000 0.498 769 K N -0.769 119.126 120.400 -0.841 0.000 2.167 769 K HA -0.060 4.264 4.320 0.006 0.000 0.203 769 K C 2.007 178.111 176.600 -0.827 0.000 1.052 769 K CA 1.507 57.162 56.287 -1.053 0.000 0.956 769 K CB -0.538 31.188 32.500 -1.290 0.000 0.735 769 K HN 0.576 nan 8.250 nan 0.000 0.451 770 H N -0.663 118.085 119.070 -0.536 0.000 2.516 770 H HA 0.096 4.655 4.556 0.006 0.000 0.284 770 H C 1.194 176.374 175.328 -0.248 0.000 0.999 770 H CA 1.176 56.950 56.048 -0.457 0.000 1.303 770 H CB 0.733 29.997 29.762 -0.829 0.000 1.452 770 H HN -0.025 nan 8.280 nan 0.000 0.530 771 V N -2.152 117.720 119.914 -0.071 0.000 2.991 771 V HA 0.319 4.442 4.120 0.006 0.000 0.355 771 V C 0.546 176.643 176.094 0.004 0.000 1.384 771 V CA -0.283 62.028 62.300 0.017 0.000 1.171 771 V CB 0.447 32.336 31.823 0.110 0.000 1.190 771 V HN 0.184 nan 8.190 nan 0.000 0.540 772 S N 0.977 116.632 115.700 -0.075 0.000 3.402 772 S HA -0.208 4.266 4.470 0.006 0.000 0.329 772 S C 1.707 176.342 174.600 0.057 0.000 1.194 772 S CA 1.688 59.858 58.200 -0.050 0.000 0.951 772 S CB -1.659 61.523 63.200 -0.030 0.000 0.975 772 S HN 2.439 nan 8.310 nan 0.000 0.574 773 G N -0.329 108.526 108.800 0.092 0.000 2.179 773 G HA2 -0.315 3.648 3.960 0.006 0.000 0.260 773 G HA3 -0.315 3.648 3.960 0.006 0.000 0.260 773 G C 0.327 175.415 174.900 0.314 0.000 0.977 773 G CA 0.518 45.721 45.100 0.171 0.000 0.641 773 G HN 0.546 nan 8.290 nan 0.000 0.533 774 Q N -0.603 119.367 119.800 0.284 0.000 2.247 774 Q HA 0.488 4.832 4.340 0.006 0.000 0.204 774 Q C 1.152 177.364 176.000 0.353 0.000 0.872 774 Q CA 0.617 56.679 55.803 0.433 0.000 0.951 774 Q CB 0.298 29.180 28.738 0.240 0.000 1.099 774 Q HN 0.751 nan 8.270 nan 0.000 0.501 775 M N -0.235 119.455 119.600 0.149 0.000 2.664 775 M HA 0.423 4.907 4.480 0.006 0.000 0.279 775 M C -0.898 175.266 176.300 -0.228 0.000 1.275 775 M CA -0.799 54.410 55.300 -0.150 0.000 0.829 775 M CB 2.133 34.695 32.600 -0.064 0.000 1.727 775 M HN -0.176 nan 8.290 nan 0.000 0.459 776 L N 1.731 122.711 121.223 -0.405 0.000 2.268 776 L HA 0.250 4.593 4.340 0.006 0.000 0.289 776 L C -1.108 175.556 176.870 -0.344 0.000 1.064 776 L CA -0.267 54.291 54.840 -0.470 0.000 0.824 776 L CB 0.090 41.737 42.059 -0.687 0.000 1.202 776 L HN 0.558 nan 8.230 nan 0.000 0.433 777 Y N 3.985 124.083 120.300 -0.336 0.000 2.817 777 Y HA 0.183 4.737 4.550 0.006 0.000 0.339 777 Y C 0.773 176.560 175.900 -0.187 0.000 1.281 777 Y CA -0.392 57.591 58.100 -0.194 0.000 1.564 777 Y CB -0.154 38.231 38.460 -0.126 0.000 1.628 777 Y HN 0.482 nan 8.280 nan 0.000 0.489 778 F N 1.937 121.856 119.950 -0.052 0.000 2.095 778 F HA -0.030 4.500 4.527 0.005 0.000 0.298 778 F C 1.519 177.289 175.800 -0.050 0.000 1.104 778 F CA 1.346 59.333 58.000 -0.022 0.000 1.232 778 F CB -0.193 38.775 39.000 -0.053 0.000 0.987 778 F HN 0.394 nan 8.300 nan 0.000 0.475 779 A N -1.836 120.951 122.820 -0.056 0.000 2.610 779 A HA 0.503 4.827 4.320 0.006 0.000 0.291 779 A C -2.155 175.092 177.584 -0.561 0.000 1.086 779 A CA -1.058 50.864 52.037 -0.192 0.000 0.677 779 A CB 0.360 19.321 19.000 -0.064 0.000 1.278 779 A HN -0.161 nan 8.150 nan 0.000 0.414 780 P HA -0.092 nan 4.420 nan 0.000 0.220 780 P C 0.377 177.549 177.300 -0.213 0.000 1.148 780 P CA 1.753 64.589 63.100 -0.440 0.000 0.803 780 P CB 0.056 31.602 31.700 -0.256 0.000 0.782 781 D N -1.520 118.857 120.400 -0.038 0.000 2.325 781 D HA 0.069 4.712 4.640 0.006 0.000 0.225 781 D C 0.151 176.448 176.300 -0.005 0.000 1.096 781 D CA -0.039 53.996 54.000 0.058 0.000 0.844 781 D CB -0.309 40.615 40.800 0.207 0.000 0.925 781 D HN 0.110 nan 8.370 nan 0.000 0.513 782 L N 0.792 121.949 121.223 -0.110 0.000 2.492 782 L HA 0.416 4.760 4.340 0.006 0.000 0.259 782 L C -1.720 175.094 176.870 -0.094 0.000 1.229 782 L CA -0.473 54.303 54.840 -0.105 0.000 0.903 782 L CB 0.844 42.847 42.059 -0.094 0.000 1.114 782 L HN -0.091 nan 8.230 nan 0.000 0.494 783 I N 4.226 124.710 120.570 -0.144 0.000 2.382 783 I HA 0.387 4.561 4.170 0.006 0.000 0.286 783 I C -0.680 175.388 176.117 -0.082 0.000 1.002 783 I CA -0.488 60.716 61.300 -0.159 0.000 1.135 783 I CB 1.531 39.386 38.000 -0.243 0.000 1.288 783 I HN 0.280 nan 8.210 nan 0.000 0.448 784 L N 6.481 127.674 121.223 -0.050 0.000 2.276 784 L HA 0.398 4.741 4.340 0.006 0.000 0.286 784 L C -0.090 176.655 176.870 -0.208 0.000 1.024 784 L CA -0.861 53.919 54.840 -0.100 0.000 0.826 784 L CB 0.804 42.839 42.059 -0.040 0.000 1.211 784 L HN 0.643 nan 8.230 nan 0.000 0.422 785 N N 1.428 120.021 118.700 -0.178 0.000 2.317 785 N HA -0.041 4.702 4.740 0.006 0.000 0.245 785 N C 0.654 176.002 175.510 -0.270 0.000 1.294 785 N CA -0.393 52.533 53.050 -0.206 0.000 0.924 785 N CB 0.727 39.156 38.487 -0.098 0.000 1.186 785 N HN 0.583 nan 8.380 nan 0.000 0.495 786 E N -1.112 118.931 120.200 -0.261 0.000 2.110 786 E HA -0.309 4.045 4.350 0.006 0.000 0.193 786 E C 1.374 177.903 176.600 -0.119 0.000 0.988 786 E CA 0.967 57.247 56.400 -0.199 0.000 0.804 786 E CB 0.046 29.776 29.700 0.051 0.000 0.745 786 E HN 0.641 nan 8.360 nan 0.000 0.458 787 Q N 1.013 120.750 119.800 -0.105 0.000 2.084 787 Q HA -0.174 4.170 4.340 0.006 0.000 0.202 787 Q C 2.032 177.939 176.000 -0.154 0.000 0.978 787 Q CA 1.813 57.543 55.803 -0.123 0.000 0.844 787 Q CB -0.201 28.487 28.738 -0.083 0.000 0.898 787 Q HN 0.149 nan 8.270 nan 0.000 0.426 788 R N -0.937 119.477 120.500 -0.143 0.000 2.115 788 R HA -0.074 4.270 4.340 0.006 0.000 0.230 788 R C 2.185 178.368 176.300 -0.196 0.000 1.111 788 R CA 1.447 57.457 56.100 -0.150 0.000 0.976 788 R CB -0.113 30.110 30.300 -0.128 0.000 0.870 788 R HN 0.366 nan 8.270 nan 0.000 0.445 789 M N 0.188 119.672 119.600 -0.193 0.000 2.080 789 M HA -0.202 4.281 4.480 0.006 0.000 0.260 789 M C 2.194 178.395 176.300 -0.165 0.000 1.068 789 M CA 1.873 57.080 55.300 -0.156 0.000 1.109 789 M CB -0.255 32.328 32.600 -0.029 0.000 1.342 789 M HN 0.020 nan 8.290 nan 0.000 0.405 790 K N 0.522 120.712 120.400 -0.350 0.000 2.097 790 K HA -0.162 4.162 4.320 0.006 0.000 0.206 790 K C 1.486 177.866 176.600 -0.367 0.000 1.049 790 K CA 1.443 57.314 56.287 -0.693 0.000 0.933 790 K CB -0.122 31.976 32.500 -0.671 0.000 0.717 790 K HN 0.521 nan 8.250 nan 0.000 0.442 791 E N 0.276 120.325 120.200 -0.253 0.000 2.476 791 E HA -0.040 4.314 4.350 0.006 0.000 0.191 791 E C 1.425 177.927 176.600 -0.163 0.000 1.064 791 E CA 0.592 56.889 56.400 -0.172 0.000 0.866 791 E CB 0.268 29.892 29.700 -0.127 0.000 0.952 791 E HN 0.211 nan 8.360 nan 0.000 0.492 792 S N 1.160 116.707 115.700 -0.254 0.000 2.428 792 S HA -0.153 4.320 4.470 0.006 0.000 0.230 792 S C 1.647 176.125 174.600 -0.203 0.000 1.014 792 S CA 0.881 58.853 58.200 -0.380 0.000 0.957 792 S CB -0.164 62.482 63.200 -0.922 0.000 0.784 792 S HN 0.435 nan 8.310 nan 0.000 0.499 793 S N 0.239 115.893 115.700 -0.077 0.000 2.205 793 S HA -0.191 4.283 4.470 0.006 0.000 0.252 793 S C 0.173 174.947 174.600 0.291 0.000 1.223 793 S CA 0.633 58.919 58.200 0.143 0.000 1.349 793 S CB -2.973 60.374 63.200 0.246 0.000 1.671 793 S HN 1.469 nan 8.310 nan 0.000 0.604 794 F N -0.634 119.378 119.950 0.104 0.000 2.688 794 F HA 0.724 5.254 4.527 0.005 0.000 0.376 794 F C 0.892 176.742 175.800 0.083 0.000 1.428 794 F CA -1.026 57.016 58.000 0.069 0.000 1.156 794 F CB -0.447 38.509 39.000 -0.073 0.000 1.141 794 F HN 0.103 nan 8.300 nan 0.000 0.521 795 Y N 2.374 122.619 120.300 -0.092 0.000 2.114 795 Y HA -0.281 4.273 4.550 0.006 0.000 0.282 795 Y C 2.557 178.463 175.900 0.010 0.000 1.165 795 Y CA 2.076 60.126 58.100 -0.084 0.000 1.148 795 Y CB -0.618 37.814 38.460 -0.047 0.000 0.972 795 Y HN 0.425 nan 8.280 nan 0.000 0.504 796 S N -0.503 115.186 115.700 -0.019 0.000 2.382 796 S HA -0.197 4.277 4.470 0.006 0.000 0.228 796 S C 2.050 176.620 174.600 -0.051 0.000 1.027 796 S CA 1.280 59.414 58.200 -0.110 0.000 0.991 796 S CB -1.101 62.095 63.200 -0.007 0.000 0.823 796 S HN 0.397 nan 8.310 nan 0.000 0.469 797 L N 1.435 122.669 121.223 0.019 0.000 2.056 797 L HA -0.001 4.343 4.340 0.006 0.000 0.207 797 L C 2.654 179.560 176.870 0.060 0.000 1.078 797 L CA 1.378 56.223 54.840 0.007 0.000 0.749 797 L CB -0.846 41.152 42.059 -0.102 0.000 0.901 797 L HN 0.432 nan 8.230 nan 0.000 0.433 798 C N -0.814 118.546 119.300 0.100 0.000 2.413 798 C HA -0.202 4.262 4.460 0.006 0.000 0.276 798 C C 2.710 177.739 174.990 0.065 0.000 1.236 798 C CA 0.946 60.016 59.018 0.088 0.000 1.735 798 C CB -1.082 26.669 27.740 0.017 0.000 2.031 798 C HN 0.521 nan 8.230 nan 0.000 0.474 799 L N 0.153 121.366 121.223 -0.016 0.000 2.042 799 L HA -0.177 4.167 4.340 0.006 0.000 0.210 799 L C 2.700 179.608 176.870 0.063 0.000 1.076 799 L CA 1.873 56.739 54.840 0.043 0.000 0.749 799 L CB -1.276 40.677 42.059 -0.177 0.000 0.893 799 L HN 0.386 nan 8.230 nan 0.000 0.432 800 T N -0.182 114.379 114.554 0.011 0.000 2.635 800 T HA -0.257 4.097 4.350 0.006 0.000 0.267 800 T C 1.935 176.651 174.700 0.026 0.000 1.040 800 T CA 1.660 63.764 62.100 0.007 0.000 1.156 800 T CB -0.229 68.636 68.868 -0.005 0.000 0.863 800 T HN 0.239 nan 8.240 nan 0.000 0.430 801 M N -0.687 118.945 119.600 0.053 0.000 2.117 801 M HA -0.093 4.390 4.480 0.006 0.000 0.262 801 M C 2.193 178.539 176.300 0.077 0.000 1.065 801 M CA 1.456 56.785 55.300 0.049 0.000 1.114 801 M CB -0.379 32.267 32.600 0.076 0.000 1.361 801 M HN 0.343 nan 8.290 nan 0.000 0.408 802 W N 1.860 123.095 121.300 -0.107 0.000 2.421 802 W HA -0.153 4.510 4.660 0.005 0.000 0.270 802 W C 2.071 178.507 176.519 -0.139 0.000 1.233 802 W CA 1.160 58.430 57.345 -0.125 0.000 1.226 802 W CB -0.608 28.795 29.460 -0.095 0.000 1.121 802 W HN 0.335 nan 8.180 nan 0.000 0.579 803 Q N -0.313 119.482 119.800 -0.007 0.000 2.112 803 Q HA -0.239 4.105 4.340 0.006 0.000 0.206 803 Q C 2.164 178.053 176.000 -0.185 0.000 0.987 803 Q CA 2.249 57.975 55.803 -0.128 0.000 0.858 803 Q CB -0.529 28.154 28.738 -0.091 0.000 0.905 803 Q HN 0.322 nan 8.270 nan 0.000 0.420 804 I N 0.834 121.287 120.570 -0.194 0.000 2.113 804 I HA -0.215 3.958 4.170 0.006 0.000 0.238 804 I C -0.800 174.953 176.117 -0.607 0.000 1.070 804 I CA 0.979 62.043 61.300 -0.394 0.000 1.332 804 I CB -1.463 36.315 38.000 -0.369 0.000 1.044 804 I HN 0.153 nan 8.210 nan 0.000 0.402 805 P HA -0.180 nan 4.420 nan 0.000 0.216 805 P C 1.393 178.557 177.300 -0.225 0.000 1.150 805 P CA 1.401 64.338 63.100 -0.271 0.000 0.837 805 P CB -0.191 31.512 31.700 0.005 0.000 0.786 806 Q N -0.092 119.564 119.800 -0.241 0.000 2.135 806 Q HA -0.175 4.169 4.340 0.006 0.000 0.204 806 Q C 2.024 177.908 176.000 -0.194 0.000 0.981 806 Q CA 1.251 56.907 55.803 -0.245 0.000 0.856 806 Q CB -0.714 27.818 28.738 -0.343 0.000 0.902 806 Q HN 0.369 nan 8.270 nan 0.000 0.425 807 E N -0.126 119.950 120.200 -0.206 0.000 2.150 807 E HA -0.081 4.272 4.350 0.006 0.000 0.193 807 E C 1.879 178.465 176.600 -0.023 0.000 0.985 807 E CA 0.446 56.777 56.400 -0.115 0.000 0.814 807 E CB -0.167 29.476 29.700 -0.095 0.000 0.752 807 E HN 0.271 nan 8.360 nan 0.000 0.466 808 F N 0.657 120.405 119.950 -0.336 0.000 2.102 808 F HA -0.150 4.381 4.527 0.007 0.000 0.298 808 F C 2.510 177.806 175.800 -0.841 0.000 1.105 808 F CA 0.383 57.994 58.000 -0.648 0.000 1.239 808 F CB -1.263 37.187 39.000 -0.916 0.000 0.991 808 F HN -0.148 nan 8.300 nan 0.000 0.474 809 V N 0.134 119.807 119.914 -0.403 0.000 2.287 809 V HA -0.325 3.798 4.120 0.006 0.000 0.248 809 V C 2.342 178.400 176.094 -0.060 0.000 1.053 809 V CA 2.041 64.270 62.300 -0.118 0.000 1.027 809 V CB -0.695 31.125 31.823 -0.005 0.000 0.646 809 V HN 0.253 nan 8.190 nan 0.000 0.447 810 K N -0.400 119.957 120.400 -0.070 0.000 2.057 810 K HA -0.017 4.307 4.320 0.006 0.000 0.206 810 K C 1.927 178.517 176.600 -0.017 0.000 1.050 810 K CA 1.181 57.445 56.287 -0.037 0.000 0.935 810 K CB -0.185 32.290 32.500 -0.043 0.000 0.715 810 K HN 0.349 nan 8.250 nan 0.000 0.439 811 L N 0.899 122.110 121.223 -0.019 0.000 2.558 811 L HA -0.001 4.343 4.340 0.006 0.000 0.225 811 L C -0.020 176.851 176.870 0.002 0.000 1.128 811 L CA 0.142 54.984 54.840 0.004 0.000 0.868 811 L CB -0.183 41.894 42.059 0.030 0.000 1.006 811 L HN 0.235 nan 8.230 nan 0.000 0.454 812 Q N 0.386 120.179 119.800 -0.012 0.000 2.431 812 Q HA -0.183 4.160 4.340 0.006 0.000 0.344 812 Q C -0.280 175.762 176.000 0.069 0.000 1.384 812 Q CA -0.112 55.731 55.803 0.068 0.000 0.984 812 Q CB -1.516 27.274 28.738 0.087 0.000 1.204 812 Q HN 0.193 nan 8.270 nan 0.000 0.392 813 V N 1.663 121.555 119.914 -0.037 0.000 2.599 813 V HA 0.024 4.148 4.120 0.006 0.000 0.300 813 V C 1.112 177.324 176.094 0.196 0.000 1.034 813 V CA 0.841 63.133 62.300 -0.014 0.000 1.115 813 V CB 1.233 32.875 31.823 -0.303 0.000 0.934 813 V HN 0.565 nan 8.190 nan 0.000 0.485 814 S N 3.587 119.378 115.700 0.152 0.000 2.652 814 S HA 0.232 4.705 4.470 0.006 0.000 0.270 814 S C 0.894 175.605 174.600 0.186 0.000 1.243 814 S CA -0.231 58.090 58.200 0.201 0.000 0.999 814 S CB 1.323 64.588 63.200 0.109 0.000 0.973 814 S HN 0.743 nan 8.310 nan 0.000 0.544 815 Q N 0.250 120.179 119.800 0.215 0.000 2.135 815 Q HA -0.205 4.138 4.340 0.006 0.000 0.204 815 Q C 1.396 177.360 176.000 -0.059 0.000 0.981 815 Q CA 2.003 57.798 55.803 -0.013 0.000 0.856 815 Q CB -0.214 28.604 28.738 0.134 0.000 0.902 815 Q HN 0.858 nan 8.270 nan 0.000 0.425 816 E N 0.476 120.683 120.200 0.011 0.000 2.107 816 E HA -0.142 4.212 4.350 0.006 0.000 0.191 816 E C 1.746 178.345 176.600 -0.003 0.000 0.982 816 E CA 1.354 57.760 56.400 0.010 0.000 0.809 816 E CB 0.057 29.774 29.700 0.029 0.000 0.756 816 E HN 0.435 nan 8.360 nan 0.000 0.459 817 E N -0.227 119.976 120.200 0.005 0.000 2.072 817 E HA -0.157 4.196 4.350 0.006 0.000 0.191 817 E C 1.753 178.338 176.600 -0.025 0.000 0.985 817 E CA 0.821 57.223 56.400 0.003 0.000 0.801 817 E CB -0.194 29.517 29.700 0.018 0.000 0.750 817 E HN 0.215 nan 8.360 nan 0.000 0.452 818 F N 1.635 121.427 119.950 -0.265 0.000 2.069 818 F HA -0.219 4.311 4.527 0.005 0.000 0.298 818 F C 1.846 177.520 175.800 -0.209 0.000 1.113 818 F CA 1.404 59.166 58.000 -0.396 0.000 1.214 818 F CB -0.319 37.997 39.000 -1.141 0.000 0.978 818 F HN -0.083 nan 8.300 nan 0.000 0.474 819 L N -0.443 120.562 121.223 -0.364 0.000 2.013 819 L HA -0.337 4.007 4.340 0.006 0.000 0.212 819 L C 2.688 179.449 176.870 -0.182 0.000 1.073 819 L CA 1.693 56.347 54.840 -0.310 0.000 0.753 819 L CB -1.196 40.813 42.059 -0.084 0.000 0.890 819 L HN 0.324 nan 8.230 nan 0.000 0.432 820 C N -0.707 118.546 119.300 -0.078 0.000 2.446 820 C HA -0.153 4.310 4.460 0.006 0.000 0.277 820 C C 2.874 177.826 174.990 -0.063 0.000 1.275 820 C CA 0.686 59.706 59.018 0.003 0.000 1.727 820 C CB -0.624 27.148 27.740 0.053 0.000 2.010 820 C HN 0.488 nan 8.230 nan 0.000 0.486 821 M N 0.553 120.096 119.600 -0.095 0.000 2.159 821 M HA -0.168 4.315 4.480 0.006 0.000 0.263 821 M C 2.282 178.417 176.300 -0.275 0.000 1.063 821 M CA 1.618 56.837 55.300 -0.136 0.000 1.110 821 M CB -0.464 32.148 32.600 0.020 0.000 1.374 821 M HN 0.339 nan 8.290 nan 0.000 0.411 822 K N 0.366 120.604 120.400 -0.270 0.000 2.097 822 K HA -0.128 4.195 4.320 0.006 0.000 0.206 822 K C 1.601 178.108 176.600 -0.155 0.000 1.049 822 K CA 1.259 57.358 56.287 -0.313 0.000 0.933 822 K CB -0.020 32.184 32.500 -0.494 0.000 0.717 822 K HN 0.134 nan 8.250 nan 0.000 0.442 823 V N 1.612 121.461 119.914 -0.109 0.000 2.343 823 V HA -0.256 3.867 4.120 0.006 0.000 0.247 823 V C 2.229 178.224 176.094 -0.165 0.000 1.051 823 V CA 1.651 63.849 62.300 -0.170 0.000 1.036 823 V CB -0.422 31.025 31.823 -0.626 0.000 0.654 823 V HN 0.329 nan 8.190 nan 0.000 0.451 824 L N -0.876 120.279 121.223 -0.114 0.000 2.131 824 L HA -0.154 4.190 4.340 0.006 0.000 0.210 824 L C 2.393 179.254 176.870 -0.015 0.000 1.092 824 L CA 1.224 56.061 54.840 -0.005 0.000 0.759 824 L CB -0.508 41.617 42.059 0.111 0.000 0.903 824 L HN 0.308 nan 8.230 nan 0.000 0.435 825 L N -0.555 120.593 121.223 -0.125 0.000 2.046 825 L HA -0.237 4.107 4.340 0.006 0.000 0.208 825 L C 2.584 179.444 176.870 -0.015 0.000 1.077 825 L CA 0.897 55.651 54.840 -0.144 0.000 0.747 825 L CB -0.416 41.459 42.059 -0.307 0.000 0.896 825 L HN 0.271 nan 8.230 nan 0.000 0.432 826 L N 0.002 121.237 121.223 0.021 0.000 2.127 826 L HA -0.188 4.156 4.340 0.006 0.000 0.211 826 L C 1.738 178.712 176.870 0.174 0.000 1.089 826 L CA 1.796 56.692 54.840 0.093 0.000 0.757 826 L CB -0.241 41.850 42.059 0.054 0.000 0.899 826 L HN 0.171 nan 8.230 nan 0.000 0.434 827 L N -0.399 120.925 121.223 0.170 0.000 2.791 827 L HA 0.192 4.536 4.340 0.006 0.000 0.239 827 L C 1.058 178.132 176.870 0.340 0.000 1.203 827 L CA -0.106 54.943 54.840 0.347 0.000 1.002 827 L CB -0.528 41.635 42.059 0.174 0.000 1.295 827 L HN 0.190 nan 8.230 nan 0.000 0.504 828 N N -0.142 118.683 118.700 0.209 0.000 2.280 828 N HA 0.054 4.797 4.740 0.006 0.000 0.192 828 N C -0.343 175.280 175.510 0.189 0.000 1.109 828 N CA 0.336 53.469 53.050 0.139 0.000 0.855 828 N CB 0.634 39.136 38.487 0.025 0.000 0.974 828 N HN 0.051 nan 8.380 nan 0.000 0.482 829 T N 0.590 115.264 114.554 0.201 0.000 2.971 829 T HA 0.510 4.864 4.350 0.006 0.000 0.304 829 T C -0.408 174.395 174.700 0.172 0.000 1.038 829 T CA -0.682 61.487 62.100 0.114 0.000 1.007 829 T CB 1.710 70.592 68.868 0.024 0.000 1.055 829 T HN 0.123 nan 8.240 nan 0.000 0.451 830 I N -0.110 120.486 120.570 0.043 0.000 3.108 830 I HA 0.832 5.006 4.170 0.006 0.000 0.312 830 I C -3.104 173.077 176.117 0.108 0.000 1.095 830 I CA -3.472 57.862 61.300 0.056 0.000 1.000 830 I CB 2.214 40.073 38.000 -0.235 0.000 1.229 830 I HN 0.281 nan 8.210 nan 0.000 0.454 831 P HA 0.229 nan 4.420 nan 0.000 0.272 831 P C 0.734 178.033 177.300 -0.002 0.000 1.240 831 P CA -0.314 62.854 63.100 0.113 0.000 0.791 831 P CB 0.708 32.458 31.700 0.082 0.000 0.978 832 L N 0.917 122.130 121.223 -0.016 0.000 2.081 832 L HA -0.197 4.147 4.340 0.006 0.000 0.212 832 L C 2.019 178.871 176.870 -0.031 0.000 1.080 832 L CA 1.648 56.467 54.840 -0.034 0.000 0.754 832 L CB -0.728 41.311 42.059 -0.033 0.000 0.893 832 L HN 0.540 nan 8.230 nan 0.000 0.433 833 E N 0.738 120.922 120.200 -0.026 0.000 2.476 833 E HA 0.119 4.473 4.350 0.006 0.000 0.191 833 E C 0.917 177.492 176.600 -0.043 0.000 1.064 833 E CA 0.707 57.088 56.400 -0.032 0.000 0.866 833 E CB -0.162 29.520 29.700 -0.030 0.000 0.952 833 E HN 0.351 nan 8.360 nan 0.000 0.492 834 G N 0.893 109.662 108.800 -0.053 0.000 2.796 834 G HA2 -0.257 3.707 3.960 0.006 0.000 0.226 834 G HA3 -0.257 3.707 3.960 0.006 0.000 0.226 834 G C -0.524 174.313 174.900 -0.105 0.000 1.381 834 G CA -0.084 44.966 45.100 -0.083 0.000 0.867 834 G HN 0.236 nan 8.290 nan 0.000 0.552 835 L N 0.040 121.177 121.223 -0.143 0.000 2.387 835 L HA 0.501 4.845 4.340 0.006 0.000 0.266 835 L C 2.211 179.018 176.870 -0.104 0.000 1.059 835 L CA -1.046 53.705 54.840 -0.149 0.000 0.801 835 L CB 1.119 43.048 42.059 -0.215 0.000 1.223 835 L HN 0.708 nan 8.230 nan 0.000 0.456 836 R N 0.004 120.430 120.500 -0.123 0.000 2.081 836 R HA -0.053 4.291 4.340 0.006 0.000 0.235 836 R C 0.549 176.825 176.300 -0.041 0.000 1.131 836 R CA 1.158 57.184 56.100 -0.123 0.000 0.960 836 R CB -0.092 30.050 30.300 -0.262 0.000 0.856 836 R HN 0.521 nan 8.270 nan 0.000 0.436 837 S N 1.113 116.809 115.700 -0.007 0.000 2.489 837 S HA 0.061 4.535 4.470 0.006 0.000 0.237 837 S C 0.716 175.359 174.600 0.071 0.000 1.220 837 S CA -0.339 57.884 58.200 0.039 0.000 1.231 837 S CB 1.064 64.296 63.200 0.053 0.000 0.900 837 S HN 0.162 nan 8.310 nan 0.000 0.492 838 Q N 2.028 121.856 119.800 0.047 0.000 2.096 838 Q HA -0.134 4.210 4.340 0.006 0.000 0.204 838 Q C 1.830 177.922 176.000 0.153 0.000 0.982 838 Q CA 2.234 58.091 55.803 0.089 0.000 0.850 838 Q CB -0.824 27.936 28.738 0.036 0.000 0.901 838 Q HN 0.508 nan 8.270 nan 0.000 0.422 839 T N 0.327 114.938 114.554 0.095 0.000 2.652 839 T HA -0.202 4.152 4.350 0.006 0.000 0.267 839 T C 1.677 176.429 174.700 0.088 0.000 1.039 839 T CA 1.682 63.830 62.100 0.080 0.000 1.153 839 T CB -0.276 68.621 68.868 0.048 0.000 0.863 839 T HN 0.358 nan 8.240 nan 0.000 0.428 840 Q N 0.351 120.203 119.800 0.088 0.000 2.084 840 Q HA 0.028 4.371 4.340 0.006 0.000 0.202 840 Q C 1.915 177.981 176.000 0.110 0.000 0.978 840 Q CA 1.207 57.055 55.803 0.076 0.000 0.844 840 Q CB -0.632 28.141 28.738 0.058 0.000 0.898 840 Q HN 0.599 nan 8.270 nan 0.000 0.426 841 F N 1.450 121.416 119.950 0.026 0.000 2.095 841 F HA -0.231 4.300 4.527 0.006 0.000 0.298 841 F C 2.005 177.843 175.800 0.063 0.000 1.104 841 F CA 1.574 59.604 58.000 0.050 0.000 1.232 841 F CB -0.024 39.000 39.000 0.039 0.000 0.987 841 F HN -0.020 nan 8.300 nan 0.000 0.475 842 E N 0.793 121.056 120.200 0.106 0.000 2.058 842 E HA -0.216 4.138 4.350 0.006 0.000 0.194 842 E C 2.140 178.694 176.600 -0.077 0.000 0.997 842 E CA 1.913 58.313 56.400 -0.000 0.000 0.801 842 E CB -0.365 29.399 29.700 0.107 0.000 0.746 842 E HN 0.595 nan 8.360 nan 0.000 0.450 843 E N -0.434 119.748 120.200 -0.031 0.000 2.077 843 E HA -0.205 4.148 4.350 0.006 0.000 0.193 843 E C 2.098 178.663 176.600 -0.058 0.000 0.989 843 E CA 1.180 57.559 56.400 -0.034 0.000 0.800 843 E CB -0.184 29.509 29.700 -0.011 0.000 0.746 843 E HN 0.321 nan 8.360 nan 0.000 0.452 844 M N 0.637 120.199 119.600 -0.063 0.000 2.098 844 M HA -0.166 4.317 4.480 0.006 0.000 0.262 844 M C 2.493 178.803 176.300 0.016 0.000 1.072 844 M CA 1.396 56.696 55.300 -0.001 0.000 1.133 844 M CB 0.008 32.644 32.600 0.060 0.000 1.344 844 M HN -0.111 nan 8.290 nan 0.000 0.414 845 R N -0.342 120.027 120.500 -0.219 0.000 2.083 845 R HA -0.135 4.208 4.340 0.006 0.000 0.237 845 R C 1.972 178.262 176.300 -0.016 0.000 1.137 845 R CA 2.253 58.240 56.100 -0.188 0.000 0.951 845 R CB -0.299 29.679 30.300 -0.536 0.000 0.851 845 R HN 0.379 nan 8.270 nan 0.000 0.434 846 S N -0.083 115.587 115.700 -0.049 0.000 2.382 846 S HA -0.166 4.308 4.470 0.006 0.000 0.228 846 S C 1.884 176.479 174.600 -0.007 0.000 1.027 846 S CA 1.486 59.688 58.200 0.002 0.000 0.991 846 S CB -0.275 62.919 63.200 -0.011 0.000 0.823 846 S HN 0.475 nan 8.310 nan 0.000 0.469 847 S N 0.093 115.754 115.700 -0.065 0.000 2.368 847 S HA -0.108 4.366 4.470 0.006 0.000 0.225 847 S C 1.671 176.141 174.600 -0.217 0.000 1.030 847 S CA 1.023 59.124 58.200 -0.166 0.000 0.999 847 S CB -0.429 62.611 63.200 -0.267 0.000 0.844 847 S HN 0.576 nan 8.310 nan 0.000 0.459 848 Y N 1.384 121.673 120.300 -0.018 0.000 2.314 848 Y HA 0.146 4.699 4.550 0.006 0.000 0.293 848 Y C 2.085 178.003 175.900 0.029 0.000 1.129 848 Y CA 0.797 58.895 58.100 -0.003 0.000 1.201 848 Y CB -0.333 38.117 38.460 -0.016 0.000 0.999 848 Y HN 0.277 nan 8.280 nan 0.000 0.541 849 I N -0.317 120.363 120.570 0.184 0.000 2.179 849 I HA -0.322 3.851 4.170 0.006 0.000 0.242 849 I C 2.343 178.544 176.117 0.140 0.000 1.088 849 I CA 1.372 62.791 61.300 0.199 0.000 1.357 849 I CB -0.377 37.775 38.000 0.253 0.000 1.051 849 I HN 0.113 nan 8.210 nan 0.000 0.409 850 R N 0.333 120.868 120.500 0.059 0.000 2.105 850 R HA -0.224 4.120 4.340 0.006 0.000 0.239 850 R C 2.205 178.509 176.300 0.006 0.000 1.135 850 R CA 1.482 57.586 56.100 0.006 0.000 0.967 850 R CB -0.292 29.988 30.300 -0.033 0.000 0.861 850 R HN 0.286 nan 8.270 nan 0.000 0.442 851 E N 0.858 121.059 120.200 0.001 0.000 2.106 851 E HA -0.145 4.209 4.350 0.006 0.000 0.192 851 E C 1.727 178.360 176.600 0.056 0.000 0.984 851 E CA 0.588 56.993 56.400 0.009 0.000 0.806 851 E CB -0.126 29.563 29.700 -0.019 0.000 0.750 851 E HN 0.085 nan 8.360 nan 0.000 0.458 852 L N 0.486 121.764 121.223 0.091 0.000 2.042 852 L HA -0.108 4.235 4.340 0.006 0.000 0.210 852 L C 1.978 178.916 176.870 0.113 0.000 1.076 852 L CA 1.622 56.517 54.840 0.091 0.000 0.749 852 L CB -0.544 41.565 42.059 0.084 0.000 0.893 852 L HN 0.250 nan 8.230 nan 0.000 0.432 853 I N -0.482 120.166 120.570 0.131 0.000 2.208 853 I HA -0.362 3.811 4.170 0.006 0.000 0.245 853 I C 2.426 178.571 176.117 0.048 0.000 1.097 853 I CA 1.621 62.975 61.300 0.090 0.000 1.363 853 I CB -0.376 37.618 38.000 -0.009 0.000 1.051 853 I HN 0.278 nan 8.210 nan 0.000 0.413 854 K N 0.724 121.142 120.400 0.030 0.000 2.097 854 K HA -0.112 4.212 4.320 0.006 0.000 0.205 854 K C 2.283 178.900 176.600 0.028 0.000 1.050 854 K CA 1.389 57.687 56.287 0.018 0.000 0.938 854 K CB -0.279 32.224 32.500 0.005 0.000 0.718 854 K HN 0.314 nan 8.250 nan 0.000 0.442 855 A N 1.688 124.531 122.820 0.038 0.000 1.877 855 A HA -0.166 4.158 4.320 0.006 0.000 0.216 855 A C 2.151 179.762 177.584 0.044 0.000 1.186 855 A CA 1.346 53.406 52.037 0.039 0.000 0.620 855 A CB -0.649 18.375 19.000 0.039 0.000 0.822 855 A HN 0.172 nan 8.150 nan 0.000 0.443 856 I N -0.184 120.421 120.570 0.057 0.000 2.163 856 I HA -0.243 3.931 4.170 0.006 0.000 0.243 856 I C 2.610 178.756 176.117 0.049 0.000 1.085 856 I CA 1.274 62.613 61.300 0.064 0.000 1.347 856 I CB -0.591 37.468 38.000 0.098 0.000 1.044 856 I HN 0.406 nan 8.210 nan 0.000 0.408 857 G N 0.636 109.460 108.800 0.040 0.000 2.535 857 G HA2 -0.149 3.814 3.960 0.006 0.000 0.218 857 G HA3 -0.149 3.814 3.960 0.006 0.000 0.218 857 G C 1.638 176.552 174.900 0.024 0.000 1.122 857 G CA 0.224 45.340 45.100 0.027 0.000 0.769 857 G HN 0.309 nan 8.290 nan 0.000 0.549 858 L N -1.259 119.980 121.223 0.027 0.000 2.265 858 L HA 0.042 4.385 4.340 0.006 0.000 0.215 858 L C 2.914 179.798 176.870 0.025 0.000 1.117 858 L CA 1.022 55.876 54.840 0.024 0.000 0.782 858 L CB -0.110 41.965 42.059 0.027 0.000 0.914 858 L HN 0.184 nan 8.230 nan 0.000 0.441 859 R N -1.899 118.618 120.500 0.029 0.000 2.428 859 R HA 0.116 4.459 4.340 0.006 0.000 0.193 859 R C 0.195 176.511 176.300 0.027 0.000 0.852 859 R CA -0.237 55.880 56.100 0.028 0.000 1.055 859 R CB 0.508 30.828 30.300 0.034 0.000 1.343 859 R HN 0.102 nan 8.270 nan 0.000 0.655 860 Q N 2.856 122.675 119.800 0.033 0.000 2.402 860 Q HA 0.150 4.494 4.340 0.006 0.000 0.238 860 Q C -0.920 175.096 176.000 0.027 0.000 1.126 860 Q CA 0.521 56.344 55.803 0.033 0.000 0.904 860 Q CB 0.802 29.567 28.738 0.045 0.000 1.357 860 Q HN 0.097 nan 8.270 nan 0.000 0.491 861 K N 0.783 121.196 120.400 0.021 0.000 2.183 861 K HA 0.651 4.975 4.320 0.006 0.000 0.274 861 K C 0.180 176.789 176.600 0.014 0.000 1.009 861 K CA -0.386 55.910 56.287 0.015 0.000 0.888 861 K CB 1.369 33.877 32.500 0.012 0.000 1.078 861 K HN 0.726 nan 8.250 nan 0.000 0.459 862 G N 0.430 109.237 108.800 0.011 0.000 3.069 862 G HA2 -0.170 3.793 3.960 0.006 0.000 0.686 862 G HA3 -0.170 3.793 3.960 0.006 0.000 0.686 862 G C 0.372 175.279 174.900 0.011 0.000 1.161 862 G CA -0.468 44.638 45.100 0.010 0.000 0.804 862 G HN 0.510 nan 8.290 nan 0.000 0.608 863 V N 1.121 121.039 119.914 0.006 0.000 2.332 863 V HA -0.126 3.997 4.120 0.006 0.000 0.248 863 V C 2.596 178.697 176.094 0.012 0.000 1.055 863 V CA 2.832 65.135 62.300 0.005 0.000 1.038 863 V CB -0.975 30.847 31.823 -0.002 0.000 0.651 863 V HN 1.870 nan 8.190 nan 0.000 0.450 864 V N 0.041 119.962 119.914 0.011 0.000 2.323 864 V HA -0.179 3.945 4.120 0.006 0.000 0.244 864 V C 2.791 178.900 176.094 0.024 0.000 1.041 864 V CA 2.668 64.976 62.300 0.013 0.000 1.025 864 V CB 0.081 31.907 31.823 0.004 0.000 0.656 864 V HN 0.730 nan 8.190 nan 0.000 0.451 865 S N 0.199 115.914 115.700 0.025 0.000 2.359 865 S HA -0.201 4.273 4.470 0.006 0.000 0.224 865 S C 2.274 176.907 174.600 0.055 0.000 1.035 865 S CA 2.408 60.629 58.200 0.035 0.000 1.018 865 S CB -0.511 62.706 63.200 0.029 0.000 0.876 865 S HN 0.945 nan 8.310 nan 0.000 0.448 866 S N -0.140 115.591 115.700 0.051 0.000 2.406 866 S HA 0.016 4.489 4.470 0.006 0.000 0.228 866 S C 2.063 176.725 174.600 0.103 0.000 1.020 866 S CA 1.403 59.644 58.200 0.068 0.000 0.965 866 S CB -0.737 62.490 63.200 0.045 0.000 0.798 866 S HN 0.407 nan 8.310 nan 0.000 0.488 867 S N 1.405 117.154 115.700 0.082 0.000 2.355 867 S HA -0.093 4.381 4.470 0.006 0.000 0.222 867 S C 2.215 176.924 174.600 0.181 0.000 1.031 867 S CA 1.264 59.530 58.200 0.111 0.000 0.993 867 S CB -0.474 62.760 63.200 0.057 0.000 0.859 867 S HN 0.664 nan 8.310 nan 0.000 0.453 868 Q N 0.054 119.928 119.800 0.123 0.000 2.096 868 Q HA -0.170 4.174 4.340 0.006 0.000 0.204 868 Q C 2.397 178.508 176.000 0.186 0.000 0.982 868 Q CA 1.482 57.362 55.803 0.127 0.000 0.850 868 Q CB -0.216 28.559 28.738 0.062 0.000 0.901 868 Q HN 0.284 nan 8.270 nan 0.000 0.422 869 R N 0.553 121.144 120.500 0.152 0.000 2.081 869 R HA -0.167 4.177 4.340 0.006 0.000 0.235 869 R C 1.882 178.272 176.300 0.150 0.000 1.131 869 R CA 1.383 57.562 56.100 0.132 0.000 0.960 869 R CB -0.681 29.681 30.300 0.104 0.000 0.856 869 R HN 0.253 nan 8.270 nan 0.000 0.436 870 F N -0.118 119.869 119.950 0.062 0.000 2.126 870 F HA -0.230 4.301 4.527 0.006 0.000 0.299 870 F C 1.932 177.780 175.800 0.080 0.000 1.096 870 F CA 1.866 59.889 58.000 0.039 0.000 1.255 870 F CB -0.672 38.354 39.000 0.044 0.000 0.997 870 F HN 0.168 nan 8.300 nan 0.000 0.479 871 Y N 1.319 121.708 120.300 0.148 0.000 2.081 871 Y HA -0.329 4.223 4.550 0.005 0.000 0.280 871 Y C 2.536 178.422 175.900 -0.024 0.000 1.163 871 Y CA 2.473 60.602 58.100 0.048 0.000 1.135 871 Y CB -0.768 37.683 38.460 -0.015 0.000 0.970 871 Y HN 0.220 nan 8.280 nan 0.000 0.498 872 Q N -0.209 119.638 119.800 0.079 0.000 2.084 872 Q HA -0.175 4.169 4.340 0.006 0.000 0.202 872 Q C 2.333 178.268 176.000 -0.108 0.000 0.978 872 Q CA 1.906 57.715 55.803 0.011 0.000 0.844 872 Q CB -0.210 28.581 28.738 0.088 0.000 0.898 872 Q HN 0.530 nan 8.270 nan 0.000 0.426 873 L N 0.243 121.381 121.223 -0.142 0.000 2.072 873 L HA -0.126 4.217 4.340 0.006 0.000 0.205 873 L C 2.731 179.413 176.870 -0.313 0.000 1.079 873 L CA 1.545 56.285 54.840 -0.165 0.000 0.752 873 L CB -0.843 41.127 42.059 -0.148 0.000 0.906 873 L HN 0.401 nan 8.230 nan 0.000 0.436 874 T N -2.819 111.403 114.554 -0.553 0.000 2.857 874 T HA -0.168 4.186 4.350 0.006 0.000 0.266 874 T C 1.882 176.392 174.700 -0.317 0.000 1.048 874 T CA 0.853 62.486 62.100 -0.779 0.000 1.139 874 T CB -0.120 67.956 68.868 -1.320 0.000 0.874 874 T HN -0.045 nan 8.240 nan 0.000 0.455 875 K N 1.481 121.730 120.400 -0.252 0.000 2.044 875 K HA 0.029 4.352 4.320 0.006 0.000 0.210 875 K C 2.200 178.748 176.600 -0.086 0.000 1.049 875 K CA 1.368 57.551 56.287 -0.173 0.000 0.927 875 K CB -1.141 31.096 32.500 -0.438 0.000 0.713 875 K HN 0.480 nan 8.250 nan 0.000 0.443 876 L N 0.221 121.395 121.223 -0.082 0.000 2.013 876 L HA -0.231 4.112 4.340 0.006 0.000 0.212 876 L C 2.082 178.940 176.870 -0.021 0.000 1.073 876 L CA 1.575 56.408 54.840 -0.011 0.000 0.753 876 L CB -0.257 41.841 42.059 0.064 0.000 0.890 876 L HN 0.249 nan 8.230 nan 0.000 0.432 877 L N -0.459 120.727 121.223 -0.062 0.000 2.012 877 L HA -0.265 4.079 4.340 0.006 0.000 0.210 877 L C 2.300 179.121 176.870 -0.081 0.000 1.073 877 L CA 1.459 56.244 54.840 -0.091 0.000 0.748 877 L CB -0.915 41.114 42.059 -0.051 0.000 0.891 877 L HN 0.312 nan 8.230 nan 0.000 0.431 878 D N 0.141 120.563 120.400 0.037 0.000 2.116 878 D HA -0.182 4.462 4.640 0.006 0.000 0.193 878 D C 1.961 178.287 176.300 0.044 0.000 0.998 878 D CA 1.158 55.206 54.000 0.080 0.000 0.836 878 D CB -0.364 40.505 40.800 0.114 0.000 0.951 878 D HN 0.246 nan 8.370 nan 0.000 0.449 879 N N 0.225 118.931 118.700 0.009 0.000 2.289 879 N HA -0.065 4.679 4.740 0.006 0.000 0.184 879 N C 1.955 177.451 175.510 -0.023 0.000 1.016 879 N CA 0.188 53.241 53.050 0.005 0.000 0.872 879 N CB -0.273 38.212 38.487 -0.002 0.000 0.973 879 N HN 0.276 nan 8.380 nan 0.000 0.433 880 L N -0.009 121.167 121.223 -0.078 0.000 2.083 880 L HA -0.195 4.148 4.340 0.006 0.000 0.209 880 L C 1.909 178.705 176.870 -0.122 0.000 1.083 880 L CA 1.159 55.928 54.840 -0.118 0.000 0.752 880 L CB -0.565 41.385 42.059 -0.182 0.000 0.899 880 L HN 0.312 nan 8.230 nan 0.000 0.433 881 H N -0.083 118.945 119.070 -0.069 0.000 2.321 881 H HA -0.238 4.322 4.556 0.006 0.000 0.295 881 H C 1.873 177.153 175.328 -0.080 0.000 1.102 881 H CA 2.094 58.094 56.048 -0.080 0.000 1.266 881 H CB -0.000 29.723 29.762 -0.064 0.000 1.363 881 H HN 0.454 nan 8.280 nan 0.000 0.492 882 D N 0.025 120.463 120.400 0.064 0.000 2.123 882 D HA -0.092 4.552 4.640 0.006 0.000 0.200 882 D C 2.067 178.359 176.300 -0.015 0.000 0.976 882 D CA 0.655 54.667 54.000 0.021 0.000 0.831 882 D CB -0.048 40.765 40.800 0.021 0.000 0.974 882 D HN 0.231 nan 8.370 nan 0.000 0.469 883 L N 0.676 121.880 121.223 -0.032 0.000 2.017 883 L HA -0.168 4.176 4.340 0.006 0.000 0.208 883 L C 2.006 178.822 176.870 -0.090 0.000 1.073 883 L CA 1.072 55.882 54.840 -0.050 0.000 0.745 883 L CB -0.087 41.941 42.059 -0.051 0.000 0.894 883 L HN -0.033 nan 8.230 nan 0.000 0.432 884 V N 0.087 119.912 119.914 -0.147 0.000 2.490 884 V HA -0.314 3.809 4.120 0.006 0.000 0.250 884 V C 2.551 178.425 176.094 -0.367 0.000 1.061 884 V CA 2.033 64.148 62.300 -0.308 0.000 1.064 884 V CB -0.707 30.885 31.823 -0.385 0.000 0.670 884 V HN 0.488 nan 8.190 nan 0.000 0.461 885 K N -0.061 120.244 120.400 -0.160 0.000 2.063 885 K HA -0.262 4.062 4.320 0.006 0.000 0.208 885 K C 2.239 178.848 176.600 0.015 0.000 1.048 885 K CA 1.818 58.086 56.287 -0.031 0.000 0.928 885 K CB -0.111 32.399 32.500 0.017 0.000 0.713 885 K HN 0.554 nan 8.250 nan 0.000 0.442 886 Q N 0.412 120.212 119.800 0.000 0.000 2.084 886 Q HA -0.150 4.194 4.340 0.006 0.000 0.202 886 Q C 2.221 178.267 176.000 0.076 0.000 0.978 886 Q CA 1.616 57.446 55.803 0.044 0.000 0.844 886 Q CB -0.111 28.645 28.738 0.029 0.000 0.898 886 Q HN 0.345 nan 8.270 nan 0.000 0.426 887 L N -0.608 120.619 121.223 0.006 0.000 2.017 887 L HA -0.206 4.137 4.340 0.006 0.000 0.208 887 L C 2.240 179.194 176.870 0.140 0.000 1.073 887 L CA 1.499 56.358 54.840 0.030 0.000 0.745 887 L CB -0.829 41.186 42.059 -0.074 0.000 0.894 887 L HN 0.365 nan 8.230 nan 0.000 0.432 888 H N -0.508 118.572 119.070 0.016 0.000 2.319 888 H HA -0.250 4.309 4.556 0.005 0.000 0.297 888 H C 2.211 177.587 175.328 0.079 0.000 1.097 888 H CA 1.414 57.474 56.048 0.020 0.000 1.285 888 H CB 0.077 29.821 29.762 -0.030 0.000 1.368 888 H HN 0.134 nan 8.280 nan 0.000 0.495 889 L N 0.228 121.580 121.223 0.215 0.000 2.046 889 L HA -0.204 4.140 4.340 0.006 0.000 0.208 889 L C 2.193 179.162 176.870 0.164 0.000 1.077 889 L CA 1.533 56.464 54.840 0.152 0.000 0.747 889 L CB -0.833 41.298 42.059 0.120 0.000 0.896 889 L HN 0.230 nan 8.230 nan 0.000 0.432 890 Y N -0.854 119.501 120.300 0.092 0.000 2.181 890 Y HA -0.313 4.239 4.550 0.004 0.000 0.288 890 Y C 2.831 178.804 175.900 0.121 0.000 1.146 890 Y CA 2.000 60.152 58.100 0.087 0.000 1.164 890 Y CB -0.765 37.733 38.460 0.064 0.000 0.982 890 Y HN 0.444 nan 8.280 nan 0.000 0.515 891 C N -0.287 119.238 119.300 0.374 0.000 2.432 891 C HA -0.152 4.311 4.460 0.006 0.000 0.277 891 C C 2.707 177.845 174.990 0.247 0.000 1.249 891 C CA 1.228 60.474 59.018 0.380 0.000 1.725 891 C CB -1.666 26.330 27.740 0.426 0.000 2.028 891 C HN 0.700 nan 8.230 nan 0.000 0.477 892 L N 2.222 123.540 121.223 0.158 0.000 2.012 892 L HA -0.102 4.241 4.340 0.006 0.000 0.210 892 L C 2.244 179.162 176.870 0.080 0.000 1.073 892 L CA 2.172 57.064 54.840 0.087 0.000 0.748 892 L CB -1.214 40.874 42.059 0.048 0.000 0.891 892 L HN 0.395 nan 8.230 nan 0.000 0.431 893 N N -0.936 117.779 118.700 0.026 0.000 2.104 893 N HA -0.164 4.580 4.740 0.006 0.000 0.190 893 N C 1.696 177.180 175.510 -0.044 0.000 1.024 893 N CA 2.005 55.036 53.050 -0.032 0.000 0.853 893 N CB -0.573 37.859 38.487 -0.092 0.000 1.008 893 N HN 0.439 nan 8.380 nan 0.000 0.424 894 T N 0.816 115.340 114.554 -0.049 0.000 2.777 894 T HA -0.093 4.260 4.350 0.006 0.000 0.266 894 T C 1.670 176.460 174.700 0.149 0.000 1.040 894 T CA 0.606 62.730 62.100 0.041 0.000 1.141 894 T CB -0.412 68.518 68.868 0.104 0.000 0.868 894 T HN 0.189 nan 8.240 nan 0.000 0.444 895 F N 1.645 121.487 119.950 -0.180 0.000 2.102 895 F HA -0.038 4.493 4.527 0.005 0.000 0.298 895 F C 1.974 177.581 175.800 -0.321 0.000 1.105 895 F CA 0.934 58.520 58.000 -0.691 0.000 1.239 895 F CB -0.460 38.066 39.000 -0.789 0.000 0.991 895 F HN 0.065 nan 8.300 nan 0.000 0.474 896 I N -0.016 120.499 120.570 -0.093 0.000 2.208 896 I HA -0.322 3.852 4.170 0.006 0.000 0.245 896 I C 1.663 177.690 176.117 -0.149 0.000 1.097 896 I CA 1.619 62.844 61.300 -0.124 0.000 1.363 896 I CB -0.443 37.545 38.000 -0.019 0.000 1.051 896 I HN 0.257 nan 8.210 nan 0.000 0.413 897 Q N -0.222 119.521 119.800 -0.095 0.000 2.222 897 Q HA 0.026 4.369 4.340 0.006 0.000 0.206 897 Q C 1.956 177.931 176.000 -0.042 0.000 0.877 897 Q CA 0.404 56.169 55.803 -0.064 0.000 0.958 897 Q CB 0.303 29.017 28.738 -0.041 0.000 1.075 897 Q HN 0.531 nan 8.270 nan 0.000 0.483 898 S N 0.508 116.168 115.700 -0.067 0.000 2.383 898 S HA -0.219 4.255 4.470 0.006 0.000 0.229 898 S C 1.796 176.406 174.600 0.017 0.000 1.030 898 S CA 0.782 59.012 58.200 0.050 0.000 1.002 898 S CB -0.084 63.174 63.200 0.096 0.000 0.829 898 S HN 0.357 nan 8.310 nan 0.000 0.467 899 R N 1.673 122.148 120.500 -0.041 0.000 2.070 899 R HA 0.090 4.433 4.340 0.006 0.000 0.233 899 R C 2.876 179.169 176.300 -0.012 0.000 1.137 899 R CA 1.321 57.404 56.100 -0.028 0.000 0.945 899 R CB -0.950 29.321 30.300 -0.048 0.000 0.845 899 R HN 0.554 nan 8.270 nan 0.000 0.430 900 A N 1.261 124.071 122.820 -0.017 0.000 1.908 900 A HA -0.137 4.186 4.320 0.006 0.000 0.218 900 A C 2.042 179.629 177.584 0.005 0.000 1.181 900 A CA 1.362 53.394 52.037 -0.008 0.000 0.627 900 A CB -0.511 18.482 19.000 -0.013 0.000 0.818 900 A HN 0.215 nan 8.150 nan 0.000 0.445 901 L N -0.628 120.604 121.223 0.014 0.000 2.591 901 L HA 0.066 4.410 4.340 0.006 0.000 0.228 901 L C 0.584 177.473 176.870 0.033 0.000 1.133 901 L CA 0.347 55.204 54.840 0.028 0.000 0.880 901 L CB -0.206 41.874 42.059 0.035 0.000 1.033 901 L HN 0.300 nan 8.230 nan 0.000 0.450 902 S N 0.033 115.749 115.700 0.026 0.000 3.614 902 S HA -0.122 4.352 4.470 0.006 0.000 0.360 902 S C 0.078 174.693 174.600 0.024 0.000 1.023 902 S CA 0.137 58.351 58.200 0.023 0.000 1.114 902 S CB -1.561 61.649 63.200 0.017 0.000 0.907 902 S HN 0.183 nan 8.310 nan 0.000 0.470 903 V N 1.491 121.433 119.914 0.046 0.000 2.370 903 V HA 0.283 4.406 4.120 0.006 0.000 0.283 903 V C 0.561 176.670 176.094 0.025 0.000 1.023 903 V CA -0.609 61.695 62.300 0.006 0.000 0.857 903 V CB 1.628 33.466 31.823 0.026 0.000 0.985 903 V HN 0.429 nan 8.190 nan 0.000 0.443 904 E N 4.030 124.196 120.200 -0.057 0.000 2.301 904 E HA 0.469 4.822 4.350 0.006 0.000 0.275 904 E C -1.396 175.133 176.600 -0.118 0.000 1.030 904 E CA -0.224 56.176 56.400 -0.000 0.000 0.852 904 E CB 1.220 30.914 29.700 -0.010 0.000 1.060 904 E HN 0.507 nan 8.360 nan 0.000 0.401 905 F N 2.823 122.806 119.950 0.056 0.000 2.445 905 F HA 0.314 4.844 4.527 0.006 0.000 0.348 905 F C -2.013 173.830 175.800 0.071 0.000 1.125 905 F CA -2.215 55.847 58.000 0.104 0.000 0.983 905 F CB 1.154 40.313 39.000 0.265 0.000 1.198 905 F HN 0.275 nan 8.300 nan 0.000 0.436 906 P HA 0.041 nan 4.420 nan 0.000 0.274 906 P C 1.010 178.370 177.300 0.099 0.000 1.264 906 P CA -0.204 62.949 63.100 0.089 0.000 0.795 906 P CB 0.795 32.515 31.700 0.034 0.000 1.064 907 E N -0.272 119.963 120.200 0.058 0.000 2.023 907 E HA -0.201 4.153 4.350 0.006 0.000 0.196 907 E C 1.675 178.283 176.600 0.014 0.000 1.003 907 E CA 1.512 57.939 56.400 0.045 0.000 0.809 907 E CB -0.243 29.474 29.700 0.029 0.000 0.755 907 E HN 0.314 nan 8.360 nan 0.000 0.449 908 M N -0.325 119.266 119.600 -0.016 0.000 2.254 908 M HA -0.133 4.350 4.480 0.006 0.000 0.265 908 M C 2.378 178.592 176.300 -0.142 0.000 1.066 908 M CA 0.842 56.104 55.300 -0.063 0.000 1.123 908 M CB -0.097 32.468 32.600 -0.059 0.000 1.388 908 M HN 0.228 nan 8.290 nan 0.000 0.425 909 M N -0.133 119.384 119.600 -0.138 0.000 2.065 909 M HA -0.160 4.323 4.480 0.006 0.000 0.259 909 M C 2.331 178.531 176.300 -0.166 0.000 1.069 909 M CA 1.738 56.902 55.300 -0.226 0.000 1.110 909 M CB -1.214 31.349 32.600 -0.062 0.000 1.328 909 M HN 0.194 nan 8.290 nan 0.000 0.405 910 S N 0.201 115.911 115.700 0.017 0.000 2.370 910 S HA -0.202 4.272 4.470 0.006 0.000 0.226 910 S C 1.800 176.330 174.600 -0.118 0.000 1.033 910 S CA 1.672 59.895 58.200 0.037 0.000 1.011 910 S CB -0.361 62.997 63.200 0.264 0.000 0.852 910 S HN 0.524 nan 8.310 nan 0.000 0.457 911 E N 1.138 121.291 120.200 -0.079 0.000 2.051 911 E HA -0.154 4.199 4.350 0.006 0.000 0.192 911 E C 2.218 178.744 176.600 -0.123 0.000 0.991 911 E CA 1.757 58.111 56.400 -0.076 0.000 0.799 911 E CB -0.198 29.474 29.700 -0.046 0.000 0.748 911 E HN 0.467 nan 8.360 nan 0.000 0.449 912 V N -0.473 119.328 119.914 -0.188 0.000 2.343 912 V HA -0.226 3.897 4.120 0.006 0.000 0.247 912 V C 2.395 178.427 176.094 -0.102 0.000 1.051 912 V CA 1.654 63.854 62.300 -0.165 0.000 1.036 912 V CB -0.716 30.875 31.823 -0.386 0.000 0.654 912 V HN 0.231 nan 8.190 nan 0.000 0.451 913 I N 1.193 121.613 120.570 -0.250 0.000 2.179 913 I HA -0.138 4.036 4.170 0.006 0.000 0.242 913 I C 2.978 178.897 176.117 -0.330 0.000 1.088 913 I CA 1.745 62.861 61.300 -0.307 0.000 1.357 913 I CB -0.678 36.879 38.000 -0.738 0.000 1.051 913 I HN 0.379 nan 8.210 nan 0.000 0.409 914 A N 0.638 123.245 122.820 -0.354 0.000 1.877 914 A HA -0.170 4.154 4.320 0.006 0.000 0.216 914 A C 2.531 180.072 177.584 -0.072 0.000 1.186 914 A CA 1.882 53.817 52.037 -0.170 0.000 0.620 914 A CB -0.937 18.031 19.000 -0.055 0.000 0.822 914 A HN 0.430 nan 8.150 nan 0.000 0.443 915 A N -1.474 121.315 122.820 -0.053 0.000 1.883 915 A HA -0.166 4.158 4.320 0.006 0.000 0.217 915 A C 2.090 179.687 177.584 0.022 0.000 1.186 915 A CA 1.847 53.879 52.037 -0.007 0.000 0.624 915 A CB -0.275 18.725 19.000 -0.001 0.000 0.822 915 A HN 0.532 nan 8.150 nan 0.000 0.444 916 Q N -1.714 118.110 119.800 0.039 0.000 2.288 916 Q HA 0.328 4.672 4.340 0.006 0.000 0.256 916 Q C 1.967 177.973 176.000 0.010 0.000 0.835 916 Q CA -0.047 55.809 55.803 0.088 0.000 0.958 916 Q CB 0.101 28.980 28.738 0.236 0.000 1.125 916 Q HN 0.592 nan 8.270 nan 0.000 0.513 917 L N 1.382 122.576 121.223 -0.047 0.000 2.046 917 L HA -0.118 4.226 4.340 0.006 0.000 0.208 917 L C -0.613 176.195 176.870 -0.104 0.000 1.077 917 L CA 1.515 56.271 54.840 -0.139 0.000 0.747 917 L CB -1.324 40.651 42.059 -0.139 0.000 0.896 917 L HN 0.110 nan 8.230 nan 0.000 0.432 918 P HA -0.212 nan 4.420 nan 0.000 0.215 918 P C 1.428 178.705 177.300 -0.038 0.000 1.157 918 P CA 1.339 64.417 63.100 -0.036 0.000 0.868 918 P CB -0.033 31.657 31.700 -0.018 0.000 0.788 919 K N -0.068 120.313 120.400 -0.032 0.000 2.063 919 K HA -0.148 4.176 4.320 0.006 0.000 0.208 919 K C 2.011 178.566 176.600 -0.075 0.000 1.048 919 K CA 1.421 57.687 56.287 -0.035 0.000 0.928 919 K CB -0.610 31.890 32.500 -0.000 0.000 0.713 919 K HN 0.063 nan 8.250 nan 0.000 0.442 920 I N 1.214 121.721 120.570 -0.105 0.000 2.142 920 I HA -0.322 3.852 4.170 0.006 0.000 0.240 920 I C 2.343 178.407 176.117 -0.088 0.000 1.078 920 I CA 1.156 62.366 61.300 -0.150 0.000 1.343 920 I CB -0.245 37.635 38.000 -0.199 0.000 1.046 920 I HN 0.181 nan 8.210 nan 0.000 0.405 921 L N 0.531 121.716 121.223 -0.062 0.000 2.079 921 L HA -0.219 4.124 4.340 0.006 0.000 0.210 921 L C 2.558 179.414 176.870 -0.023 0.000 1.081 921 L CA 1.321 56.151 54.840 -0.016 0.000 0.752 921 L CB -0.582 41.476 42.059 -0.003 0.000 0.896 921 L HN 0.272 nan 8.230 nan 0.000 0.433 922 A N -0.513 122.286 122.820 -0.035 0.000 2.235 922 A HA 0.183 4.507 4.320 0.006 0.000 0.208 922 A C 1.709 179.266 177.584 -0.045 0.000 1.172 922 A CA 0.758 52.775 52.037 -0.032 0.000 0.786 922 A CB -0.647 18.336 19.000 -0.029 0.000 0.804 922 A HN 0.550 nan 8.150 nan 0.000 0.479 923 G N -1.412 107.349 108.800 -0.065 0.000 2.198 923 G HA2 -0.231 3.732 3.960 0.006 0.000 0.260 923 G HA3 -0.231 3.732 3.960 0.006 0.000 0.260 923 G C 0.313 175.159 174.900 -0.090 0.000 1.025 923 G CA 0.517 45.566 45.100 -0.085 0.000 0.769 923 G HN 0.279 nan 8.290 nan 0.000 0.507 924 M N 0.457 120.005 119.600 -0.087 0.000 3.029 924 M HA 0.415 4.899 4.480 0.006 0.000 0.267 924 M C 0.742 176.983 176.300 -0.098 0.000 1.270 924 M CA -0.126 55.130 55.300 -0.074 0.000 1.101 924 M CB -0.862 31.711 32.600 -0.046 0.000 1.266 924 M HN 0.780 nan 8.290 nan 0.000 0.503 925 V N -2.260 117.561 119.914 -0.155 0.000 3.202 925 V HA 0.630 4.753 4.120 0.006 0.000 0.306 925 V C -0.848 175.129 176.094 -0.194 0.000 1.283 925 V CA -1.280 60.888 62.300 -0.221 0.000 1.065 925 V CB 2.924 34.447 31.823 -0.501 0.000 1.079 925 V HN 0.288 nan 8.190 nan 0.000 0.448 926 K N 2.462 122.752 120.400 -0.183 0.000 2.414 926 K HA 0.574 4.897 4.320 0.006 0.000 0.251 926 K C -2.763 173.728 176.600 -0.180 0.000 1.037 926 K CA -1.990 54.205 56.287 -0.153 0.000 0.980 926 K CB 1.498 33.940 32.500 -0.097 0.000 1.280 926 K HN 0.632 nan 8.250 nan 0.000 0.451 927 P HA 0.063 nan 4.420 nan 0.000 0.271 927 P C -0.739 176.420 177.300 -0.236 0.000 1.216 927 P CA -0.080 62.797 63.100 -0.371 0.000 0.776 927 P CB 0.713 31.902 31.700 -0.852 0.000 0.881 928 L N 3.369 124.536 121.223 -0.094 0.000 2.307 928 L HA 0.491 4.835 4.340 0.006 0.000 0.282 928 L C 0.278 177.054 176.870 -0.157 0.000 1.051 928 L CA -0.715 54.053 54.840 -0.120 0.000 0.804 928 L CB 0.661 42.658 42.059 -0.103 0.000 1.197 928 L HN 0.201 nan 8.230 nan 0.000 0.431 929 L N 1.660 122.749 121.223 -0.224 0.000 2.354 929 L HA 0.383 4.727 4.340 0.006 0.000 0.269 929 L C 0.045 176.701 176.870 -0.358 0.000 1.005 929 L CA -0.454 54.257 54.840 -0.214 0.000 0.819 929 L CB 2.223 44.243 42.059 -0.065 0.000 1.311 929 L HN 0.451 nan 8.230 nan 0.000 0.423 930 F N -0.423 119.400 119.950 -0.213 0.000 2.416 930 F HA 0.089 4.619 4.527 0.005 0.000 0.296 930 F C 0.944 176.379 175.800 -0.608 0.000 1.099 930 F CA 0.356 58.093 58.000 -0.439 0.000 1.427 930 F CB 0.121 38.712 39.000 -0.681 0.000 1.079 930 F HN 0.364 nan 8.300 nan 0.000 0.536 931 H N -0.117 119.049 119.070 0.160 0.000 2.865 931 H HA 0.338 4.897 4.556 0.005 0.000 0.372 931 H C -0.269 175.112 175.328 0.088 0.000 1.173 931 H CA -1.283 54.842 56.048 0.128 0.000 1.147 931 H CB 1.315 31.146 29.762 0.115 0.000 1.805 931 H HN -0.021 nan 8.280 nan 0.000 0.553 932 K N 0.000 120.532 120.400 0.219 0.000 2.780 932 K HA 0.000 4.324 4.320 0.006 0.000 0.191 932 K CA 0.000 56.364 56.287 0.128 0.000 0.838 932 K CB 0.000 32.562 32.500 0.103 0.000 1.064 932 K HN 0.000 nan 8.250 nan 0.000 0.543