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 3n3k_1_A DATA FIRST_RESID 756 DATA SEQUENCE RLSASQIRNL NPVFGGSGPA LTGLRNLGNT CYMNSILQCL CNAPHLADYF DATA SEQUENCE NRNCYQDDIN RSNLLGHKGE VAEEFGIIMK ALWTGQYRYI SPKDFKITIG DATA SEQUENCE KINDQFAGYS QQDSQELLLF LMDGLHEDLN KADNRKRYKE ENNDHLDDFK DATA SEQUENCE AAEHAWQKHK QLNESIIVAL FQGQFKSTVQ CLTCHKKSRT FEAFMYLSLP DATA SEQUENCE LASTSKCTLQ DCLRLFSKEE KLTDNNRFYC SHCRARRDSL KKIEIWKLPP DATA SEQUENCE VLLVHLKRFS YDGRWKQKLQ TSVDFPLENL DLSQYVIGPK NNLKKYNLFS DATA SEQUENCE VSNHYGGLDG GHYTAYCKNA ARQRWFKFDD HEVSDISVSS VKSSAAYILF DATA SEQUENCE YTSLG 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 756 R HA 0.000 nan 4.340 nan 0.000 0.208 756 R C 0.000 176.344 176.300 0.074 0.000 0.893 756 R CA 0.000 56.136 56.100 0.060 0.000 0.921 756 R CB 0.000 30.329 30.300 0.048 0.000 0.687 757 L N 1.823 123.098 121.223 0.087 0.000 2.380 757 L HA 0.428 4.769 4.340 0.001 0.000 0.273 757 L C 1.350 178.269 176.870 0.082 0.000 1.138 757 L CA -0.225 54.671 54.840 0.093 0.000 0.832 757 L CB 1.821 43.949 42.059 0.114 0.000 1.124 757 L HN 0.516 nan 8.230 nan 0.000 0.454 758 S N 2.413 118.156 115.700 0.071 0.000 2.573 758 S HA 0.181 4.651 4.470 0.001 0.000 0.277 758 S C 1.209 175.845 174.600 0.061 0.000 1.346 758 S CA 0.039 58.275 58.200 0.060 0.000 1.034 758 S CB 1.406 64.637 63.200 0.053 0.000 0.879 758 S HN 0.705 nan 8.310 nan 0.000 0.528 759 A N 3.568 126.421 122.820 0.056 0.000 1.902 759 A HA -0.019 4.302 4.320 0.001 0.000 0.217 759 A C 2.529 180.141 177.584 0.046 0.000 1.181 759 A CA 2.049 54.121 52.037 0.057 0.000 0.623 759 A CB -1.474 17.555 19.000 0.049 0.000 0.818 759 A HN 0.967 nan 8.150 nan 0.000 0.443 760 S N -0.775 114.948 115.700 0.038 0.000 2.382 760 S HA -0.221 4.250 4.470 0.001 0.000 0.228 760 S C 2.130 176.745 174.600 0.024 0.000 1.027 760 S CA 1.742 59.960 58.200 0.030 0.000 0.991 760 S CB -0.334 62.884 63.200 0.030 0.000 0.823 760 S HN 0.698 nan 8.310 nan 0.000 0.469 761 Q N 0.143 119.960 119.800 0.028 0.000 2.083 761 Q HA 0.044 4.385 4.340 0.001 0.000 0.198 761 Q C 2.183 178.176 176.000 -0.011 0.000 0.969 761 Q CA 1.523 57.337 55.803 0.017 0.000 0.838 761 Q CB -0.262 28.496 28.738 0.033 0.000 0.900 761 Q HN 0.568 nan 8.270 nan 0.000 0.436 762 I N 0.638 121.207 120.570 -0.001 0.000 2.163 762 I HA -0.333 3.838 4.170 0.001 0.000 0.243 762 I C 2.616 178.692 176.117 -0.069 0.000 1.085 762 I CA 1.321 62.594 61.300 -0.045 0.000 1.347 762 I CB -0.265 37.763 38.000 0.046 0.000 1.044 762 I HN 0.147 nan 8.210 nan 0.000 0.408 763 R N 1.224 121.716 120.500 -0.014 0.000 2.091 763 R HA -0.195 4.146 4.340 0.001 0.000 0.238 763 R C 1.844 178.128 176.300 -0.028 0.000 1.136 763 R CA 1.976 58.071 56.100 -0.008 0.000 0.959 763 R CB -0.163 30.146 30.300 0.014 0.000 0.856 763 R HN 0.324 nan 8.270 nan 0.000 0.437 764 N N 0.084 118.768 118.700 -0.026 0.000 2.494 764 N HA -0.025 4.716 4.740 0.001 0.000 0.182 764 N C 1.211 176.691 175.510 -0.049 0.000 1.076 764 N CA 0.648 53.684 53.050 -0.023 0.000 0.908 764 N CB 0.138 38.623 38.487 -0.004 0.000 0.967 764 N HN 0.301 nan 8.380 nan 0.000 0.449 765 L N -0.130 121.035 121.223 -0.098 0.000 2.492 765 L HA 0.065 4.406 4.340 0.001 0.000 0.223 765 L C 0.246 177.005 176.870 -0.185 0.000 1.132 765 L CA -0.071 54.675 54.840 -0.156 0.000 0.850 765 L CB -0.392 41.517 42.059 -0.251 0.000 0.966 765 L HN 0.101 nan 8.230 nan 0.000 0.454 766 N N 0.384 118.991 118.700 -0.154 0.000 2.686 766 N HA -0.127 4.614 4.740 0.001 0.000 0.261 766 N C -2.338 173.034 175.510 -0.229 0.000 1.001 766 N CA 0.051 53.020 53.050 -0.134 0.000 0.764 766 N CB -0.462 37.987 38.487 -0.063 0.000 0.898 766 N HN 0.169 nan 8.380 nan 0.000 0.544 767 P HA 0.195 nan 4.420 nan 0.000 0.278 767 P C -0.444 176.519 177.300 -0.561 0.000 1.238 767 P CA -0.392 62.309 63.100 -0.664 0.000 0.794 767 P CB 1.115 32.013 31.700 -1.338 0.000 0.955 768 V N 3.873 123.431 119.914 -0.592 0.000 2.383 768 V HA 0.246 4.366 4.120 0.001 0.000 0.275 768 V C 0.462 176.359 176.094 -0.327 0.000 1.036 768 V CA -0.223 61.792 62.300 -0.474 0.000 0.889 768 V CB -0.174 31.112 31.823 -0.896 0.000 0.985 768 V HN 0.382 nan 8.190 nan 0.000 0.459 769 F N 1.925 121.844 119.950 -0.051 0.000 2.368 769 F HA 0.644 5.166 4.527 -0.009 0.000 0.308 769 F C 1.359 177.149 175.800 -0.016 0.000 1.198 769 F CA 0.721 58.745 58.000 0.039 0.000 1.130 769 F CB 0.866 39.893 39.000 0.044 0.000 1.300 769 F HN 0.672 nan 8.300 nan 0.000 0.537 770 G N 0.507 109.420 108.800 0.189 0.000 2.215 770 G HA2 -0.045 3.915 3.960 0.001 0.000 0.198 770 G HA3 -0.045 3.915 3.960 0.001 0.000 0.198 770 G C 0.131 175.049 174.900 0.030 0.000 1.047 770 G CA -0.504 44.647 45.100 0.085 0.000 0.747 770 G HN 1.150 nan 8.290 nan 0.000 0.495 771 G N -0.122 108.675 108.800 -0.005 0.000 2.432 771 G HA2 0.470 4.431 3.960 0.001 0.000 0.239 771 G HA3 0.470 4.431 3.960 0.001 0.000 0.239 771 G C 1.119 175.990 174.900 -0.049 0.000 1.291 771 G CA 0.711 45.787 45.100 -0.040 0.000 0.863 771 G HN 0.653 nan 8.290 nan 0.000 0.560 772 S N 0.541 116.206 115.700 -0.059 0.000 2.423 772 S HA 0.242 4.712 4.470 0.001 0.000 0.231 772 S C 1.232 175.771 174.600 -0.101 0.000 1.014 772 S CA 1.106 59.262 58.200 -0.074 0.000 0.965 772 S CB -0.188 62.955 63.200 -0.096 0.000 0.785 772 S HN 1.450 nan 8.310 nan 0.000 0.495 773 G N 0.326 109.047 108.800 -0.131 0.000 2.337 773 G HA2 0.317 4.278 3.960 0.001 0.000 0.298 773 G HA3 0.317 4.278 3.960 0.001 0.000 0.298 773 G C -3.574 171.207 174.900 -0.198 0.000 1.335 773 G CA -1.202 43.813 45.100 -0.141 0.000 0.875 773 G HN -0.149 nan 8.290 nan 0.000 0.579 774 P HA 0.369 nan 4.420 nan 0.000 0.262 774 P C 0.732 177.633 177.300 -0.666 0.000 1.182 774 P CA 1.865 64.784 63.100 -0.302 0.000 0.761 774 P CB 1.139 32.801 31.700 -0.062 0.000 0.795 775 A N 3.291 125.574 122.820 -0.895 0.000 2.847 775 A HA -0.190 4.130 4.320 0.001 0.000 0.263 775 A C 0.453 177.790 177.584 -0.411 0.000 1.391 775 A CA 1.018 52.486 52.037 -0.948 0.000 0.866 775 A CB -2.479 15.621 19.000 -1.501 0.000 1.057 775 A HN 0.527 nan 8.150 nan 0.000 0.673 776 L N 0.406 121.457 121.223 -0.286 0.000 3.141 776 L HA 0.248 4.589 4.340 0.001 0.000 0.263 776 L C 0.048 176.908 176.870 -0.017 0.000 1.312 776 L CA 0.082 54.824 54.840 -0.163 0.000 1.012 776 L CB 0.664 42.492 42.059 -0.385 0.000 1.408 776 L HN 0.350 nan 8.230 nan 0.000 0.559 777 T N -0.229 114.375 114.554 0.084 0.000 2.792 777 T HA 0.523 4.874 4.350 0.001 0.000 0.280 777 T C 0.605 175.426 174.700 0.202 0.000 0.990 777 T CA -0.457 61.700 62.100 0.094 0.000 0.960 777 T CB 2.068 70.944 68.868 0.014 0.000 0.939 777 T HN 0.327 nan 8.240 nan 0.000 0.439 778 G N 1.694 110.635 108.800 0.235 0.000 2.580 778 G HA2 0.626 4.587 3.960 0.001 0.000 0.278 778 G HA3 0.626 4.587 3.960 0.001 0.000 0.278 778 G C -0.921 174.089 174.900 0.183 0.000 1.212 778 G CA -0.674 44.570 45.100 0.240 0.000 0.939 778 G HN 0.665 nan 8.290 nan 0.000 0.513 779 L N 0.440 121.739 121.223 0.126 0.000 2.372 779 L HA 0.390 4.730 4.340 0.001 0.000 0.274 779 L C 0.633 177.553 176.870 0.084 0.000 0.988 779 L CA -0.718 54.166 54.840 0.075 0.000 0.833 779 L CB 1.918 43.970 42.059 -0.011 0.000 1.236 779 L HN 0.482 nan 8.230 nan 0.000 0.410 780 R N 2.523 123.086 120.500 0.105 0.000 2.502 780 R HA -0.026 4.314 4.340 0.001 0.000 0.292 780 R C 0.199 176.534 176.300 0.058 0.000 0.998 780 R CA -0.025 56.111 56.100 0.061 0.000 1.056 780 R CB 0.310 30.660 30.300 0.083 0.000 0.939 780 R HN 0.535 nan 8.270 nan 0.000 0.411 781 N N 4.219 122.967 118.700 0.079 0.000 2.447 781 N HA -0.063 4.678 4.740 0.001 0.000 0.263 781 N C 0.520 176.078 175.510 0.079 0.000 1.226 781 N CA 0.326 53.429 53.050 0.089 0.000 0.906 781 N CB 0.696 39.260 38.487 0.128 0.000 1.060 781 N HN 0.569 nan 8.380 nan 0.000 0.468 782 L N 2.160 123.438 121.223 0.091 0.000 2.628 782 L HA 0.274 4.614 4.340 0.001 0.000 0.229 782 L C 0.867 177.863 176.870 0.210 0.000 1.137 782 L CA -0.151 54.764 54.840 0.125 0.000 0.909 782 L CB -0.342 41.785 42.059 0.113 0.000 1.137 782 L HN 0.771 nan 8.230 nan 0.000 0.470 783 G N 0.646 109.562 108.800 0.194 0.000 2.607 783 G HA2 -0.173 3.788 3.960 0.001 0.000 0.613 783 G HA3 -0.173 3.788 3.960 0.001 0.000 0.613 783 G C 0.028 175.092 174.900 0.273 0.000 1.099 783 G CA -0.753 44.497 45.100 0.249 0.000 1.280 783 G HN 0.225 nan 8.290 nan 0.000 0.573 784 N N -0.730 118.106 118.700 0.228 0.000 2.725 784 N HA -0.209 4.531 4.740 0.001 0.000 0.249 784 N C 1.341 177.043 175.510 0.319 0.000 1.103 784 N CA 2.225 55.435 53.050 0.267 0.000 0.707 784 N CB -1.222 37.417 38.487 0.254 0.000 1.043 784 N HN 1.629 nan 8.380 nan 0.000 0.553 785 T N -4.077 110.596 114.554 0.199 0.000 3.186 785 T HA 0.171 4.522 4.350 0.001 0.000 0.257 785 T C 1.961 176.602 174.700 -0.099 0.000 1.029 785 T CA 0.271 62.369 62.100 -0.003 0.000 0.916 785 T CB -0.978 67.842 68.868 -0.080 0.000 1.041 785 T HN 0.424 nan 8.240 nan 0.000 0.562 786 C N 0.696 120.075 119.300 0.131 0.000 2.419 786 C HA -0.028 4.433 4.460 0.001 0.000 0.281 786 C C 2.362 177.342 174.990 -0.016 0.000 1.336 786 C CA 0.158 59.243 59.018 0.111 0.000 1.770 786 C CB -2.287 25.582 27.740 0.214 0.000 1.929 786 C HN 0.761 nan 8.230 nan 0.000 0.509 787 Y N 1.223 121.446 120.300 -0.129 0.000 2.165 787 Y HA -0.202 4.351 4.550 0.005 0.000 0.286 787 Y C 2.573 178.269 175.900 -0.340 0.000 1.155 787 Y CA 1.789 59.514 58.100 -0.625 0.000 1.164 787 Y CB -0.956 37.185 38.460 -0.533 0.000 0.978 787 Y HN 0.271 nan 8.280 nan 0.000 0.513 788 M N 0.762 119.781 119.600 -0.969 0.000 2.132 788 M HA -0.182 4.299 4.480 0.001 0.000 0.263 788 M C 1.422 177.532 176.300 -0.317 0.000 1.065 788 M CA 1.829 56.724 55.300 -0.676 0.000 1.122 788 M CB -0.195 31.936 32.600 -0.781 0.000 1.365 788 M HN 0.345 nan 8.290 nan 0.000 0.411 789 N N -0.110 118.439 118.700 -0.252 0.000 2.188 789 N HA -0.131 4.609 4.740 0.001 0.000 0.184 789 N C 1.767 177.199 175.510 -0.129 0.000 1.018 789 N CA 1.420 54.378 53.050 -0.152 0.000 0.858 789 N CB -0.550 37.897 38.487 -0.067 0.000 0.989 789 N HN 0.298 nan 8.380 nan 0.000 0.426 790 S N 0.657 116.293 115.700 -0.108 0.000 2.356 790 S HA -0.019 4.452 4.470 0.001 0.000 0.223 790 S C 1.876 176.416 174.600 -0.100 0.000 1.032 790 S CA 0.642 58.804 58.200 -0.062 0.000 1.005 790 S CB -0.083 63.115 63.200 -0.002 0.000 0.867 790 S HN 0.102 nan 8.310 nan 0.000 0.449 791 I N 1.758 122.271 120.570 -0.096 0.000 2.179 791 I HA -0.137 4.034 4.170 0.001 0.000 0.242 791 I C 2.325 178.394 176.117 -0.079 0.000 1.088 791 I CA 1.202 62.477 61.300 -0.042 0.000 1.357 791 I CB -1.589 36.406 38.000 -0.008 0.000 1.051 791 I HN 0.340 nan 8.210 nan 0.000 0.409 792 L N 0.120 121.268 121.223 -0.126 0.000 2.013 792 L HA -0.264 4.077 4.340 0.001 0.000 0.212 792 L C 2.821 179.561 176.870 -0.217 0.000 1.073 792 L CA 1.418 56.152 54.840 -0.177 0.000 0.753 792 L CB -0.692 41.174 42.059 -0.322 0.000 0.890 792 L HN 0.321 nan 8.230 nan 0.000 0.432 793 Q N -0.688 118.950 119.800 -0.271 0.000 2.050 793 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 793 Q C 2.481 178.264 176.000 -0.362 0.000 0.980 793 Q CA 1.905 57.463 55.803 -0.407 0.000 0.840 793 Q CB -0.835 27.600 28.738 -0.505 0.000 0.898 793 Q HN 0.586 nan 8.270 nan 0.000 0.424 794 C N 0.666 119.743 119.300 -0.373 0.000 2.432 794 C HA -0.105 4.356 4.460 0.001 0.000 0.277 794 C C 2.886 177.714 174.990 -0.270 0.000 1.249 794 C CA 0.474 59.141 59.018 -0.585 0.000 1.725 794 C CB -1.209 25.716 27.740 -1.358 0.000 2.028 794 C HN 0.434 nan 8.230 nan 0.000 0.477 795 L N 0.263 121.442 121.223 -0.073 0.000 2.201 795 L HA -0.169 4.172 4.340 0.001 0.000 0.212 795 L C 2.714 179.741 176.870 0.261 0.000 1.105 795 L CA 1.302 56.292 54.840 0.251 0.000 0.775 795 L CB -0.681 41.588 42.059 0.350 0.000 0.913 795 L HN 0.588 nan 8.230 nan 0.000 0.440 796 C N 0.499 119.855 119.300 0.092 0.000 2.432 796 C HA -0.092 4.368 4.460 0.001 0.000 0.280 796 C C 2.191 177.336 174.990 0.260 0.000 1.353 796 C CA 0.735 59.826 59.018 0.121 0.000 1.766 796 C CB -0.942 26.748 27.740 -0.084 0.000 1.924 796 C HN 0.530 nan 8.230 nan 0.000 0.509 797 N N 1.041 119.834 118.700 0.155 0.000 2.280 797 N HA 0.186 4.927 4.740 0.001 0.000 0.192 797 N C 0.454 175.949 175.510 -0.025 0.000 1.109 797 N CA 0.549 53.698 53.050 0.165 0.000 0.855 797 N CB 0.155 38.723 38.487 0.136 0.000 0.974 797 N HN 0.607 nan 8.380 nan 0.000 0.482 798 A N 2.562 125.412 122.820 0.049 0.000 2.511 798 A HA 0.235 4.556 4.320 0.001 0.000 0.242 798 A C -2.130 175.264 177.584 -0.317 0.000 1.069 798 A CA -0.709 51.178 52.037 -0.249 0.000 0.763 798 A CB -0.240 18.946 19.000 0.310 0.000 1.001 798 A HN -0.029 nan 8.150 nan 0.000 0.498 799 P HA 0.086 nan 4.420 nan 0.000 0.262 799 P C 0.239 177.289 177.300 -0.418 0.000 1.182 799 P CA 0.810 63.566 63.100 -0.573 0.000 0.761 799 P CB 0.138 31.436 31.700 -0.671 0.000 0.795 800 H N -0.317 118.688 119.070 -0.109 0.000 4.723 800 H HA -0.196 4.361 4.556 0.000 0.000 0.103 800 H C 1.211 176.536 175.328 -0.005 0.000 0.619 800 H CA 1.438 57.441 56.048 -0.076 0.000 1.203 800 H CB -1.806 27.907 29.762 -0.082 0.000 0.604 800 H HN 0.322 nan 8.280 nan 0.000 0.623 801 L N 1.426 122.739 121.223 0.150 0.000 2.017 801 L HA 0.103 4.444 4.340 0.001 0.000 0.208 801 L C 2.650 179.759 176.870 0.398 0.000 1.073 801 L CA 2.664 57.685 54.840 0.302 0.000 0.745 801 L CB -0.709 41.604 42.059 0.423 0.000 0.894 801 L HN 0.371 nan 8.230 nan 0.000 0.432 802 A N -1.146 121.794 122.820 0.200 0.000 1.930 802 A HA -0.234 4.087 4.320 0.001 0.000 0.217 802 A C 2.088 179.615 177.584 -0.095 0.000 1.175 802 A CA 1.737 53.799 52.037 0.041 0.000 0.627 802 A CB -0.880 17.966 19.000 -0.256 0.000 0.815 802 A HN 0.539 nan 8.150 nan 0.000 0.443 803 D N -1.714 118.583 120.400 -0.172 0.000 2.144 803 D HA -0.181 4.460 4.640 0.001 0.000 0.199 803 D C 1.637 177.950 176.300 0.021 0.000 0.984 803 D CA 1.370 55.283 54.000 -0.146 0.000 0.834 803 D CB -0.318 40.411 40.800 -0.118 0.000 0.955 803 D HN 0.555 nan 8.370 nan 0.000 0.465 804 Y N -0.307 119.967 120.300 -0.043 0.000 2.224 804 Y HA -0.198 4.353 4.550 0.003 0.000 0.289 804 Y C 1.708 177.543 175.900 -0.109 0.000 1.146 804 Y CA 1.553 59.593 58.100 -0.101 0.000 1.182 804 Y CB -0.442 37.917 38.460 -0.168 0.000 0.983 804 Y HN -0.073 nan 8.280 nan 0.000 0.524 805 F N -0.091 119.880 119.950 0.036 0.000 2.335 805 F HA -0.002 4.528 4.527 0.005 0.000 0.296 805 F C 2.046 177.851 175.800 0.008 0.000 1.091 805 F CA 1.350 59.297 58.000 -0.089 0.000 1.399 805 F CB -0.682 38.197 39.000 -0.201 0.000 1.067 805 F HN 0.040 nan 8.300 nan 0.000 0.520 806 N N 0.078 118.852 118.700 0.123 0.000 2.166 806 N HA -0.129 4.611 4.740 0.001 0.000 0.186 806 N C 1.317 176.857 175.510 0.051 0.000 1.019 806 N CA 0.709 53.792 53.050 0.054 0.000 0.856 806 N CB -0.140 38.307 38.487 -0.067 0.000 0.993 806 N HN 0.155 nan 8.380 nan 0.000 0.426 807 R N 0.748 121.257 120.500 0.016 0.000 2.356 807 R HA 0.169 4.510 4.340 0.001 0.000 0.234 807 R C -0.222 176.061 176.300 -0.028 0.000 0.929 807 R CA -0.031 56.062 56.100 -0.011 0.000 1.084 807 R CB -0.096 30.185 30.300 -0.033 0.000 1.105 807 R HN 0.270 nan 8.270 nan 0.000 0.515 808 N N -1.688 117.033 118.700 0.035 0.000 2.681 808 N HA -0.268 4.473 4.740 0.001 0.000 0.250 808 N C 0.390 175.734 175.510 -0.277 0.000 1.133 808 N CA 0.663 53.670 53.050 -0.071 0.000 0.732 808 N CB -1.566 36.854 38.487 -0.111 0.000 1.107 808 N HN 0.332 nan 8.380 nan 0.000 0.559 809 C N -0.571 118.558 119.300 -0.284 0.000 2.419 809 C HA -0.153 4.308 4.460 0.001 0.000 0.283 809 C C 2.354 177.035 174.990 -0.515 0.000 1.373 809 C CA 0.991 59.795 59.018 -0.357 0.000 1.781 809 C CB -1.690 25.863 27.740 -0.310 0.000 1.886 809 C HN 0.714 nan 8.230 nan 0.000 0.520 810 Y N 1.046 120.835 120.300 -0.851 0.000 2.509 810 Y HA -0.051 4.496 4.550 -0.005 0.000 0.293 810 Y C 2.268 178.050 175.900 -0.198 0.000 1.133 810 Y CA 0.755 58.444 58.100 -0.686 0.000 1.283 810 Y CB -0.926 37.059 38.460 -0.792 0.000 1.001 810 Y HN 0.232 nan 8.280 nan 0.000 0.555 811 Q N 1.122 120.487 119.800 -0.726 0.000 2.084 811 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 811 Q C 1.120 176.998 176.000 -0.204 0.000 0.978 811 Q CA 1.559 57.067 55.803 -0.492 0.000 0.844 811 Q CB -0.404 28.052 28.738 -0.470 0.000 0.898 811 Q HN 0.675 nan 8.270 nan 0.000 0.426 812 D N 0.579 120.881 120.400 -0.164 0.000 2.363 812 D HA -0.061 4.579 4.640 0.001 0.000 0.226 812 D C 0.272 176.559 176.300 -0.023 0.000 1.020 812 D CA 0.581 54.535 54.000 -0.077 0.000 0.892 812 D CB 0.235 40.995 40.800 -0.066 0.000 0.900 812 D HN 0.241 nan 8.370 nan 0.000 0.531 813 D N -0.289 120.113 120.400 0.005 0.000 2.479 813 D HA 0.128 4.769 4.640 0.001 0.000 0.216 813 D C 0.957 177.304 176.300 0.079 0.000 1.110 813 D CA -0.243 53.797 54.000 0.067 0.000 0.841 813 D CB 1.158 42.055 40.800 0.162 0.000 1.040 813 D HN 0.179 nan 8.370 nan 0.000 0.505 814 I N 2.107 122.724 120.570 0.078 0.000 2.742 814 I HA -0.092 4.079 4.170 0.001 0.000 0.287 814 I C 0.559 176.713 176.117 0.061 0.000 1.186 814 I CA 0.354 61.718 61.300 0.106 0.000 1.417 814 I CB 0.174 38.246 38.000 0.120 0.000 1.377 814 I HN -0.212 nan 8.210 nan 0.000 0.556 815 N N 7.290 126.025 118.700 0.058 0.000 2.621 815 N HA 0.229 4.970 4.740 0.001 0.000 0.237 815 N C 0.617 176.143 175.510 0.027 0.000 0.997 815 N CA -0.372 52.692 53.050 0.024 0.000 0.918 815 N CB 0.734 39.218 38.487 -0.006 0.000 1.122 815 N HN 0.448 nan 8.380 nan 0.000 0.510 816 R N 0.336 120.853 120.500 0.029 0.000 2.200 816 R HA 0.033 4.373 4.340 0.001 0.000 0.208 816 R C 1.358 177.669 176.300 0.018 0.000 1.033 816 R CA 0.818 56.938 56.100 0.034 0.000 1.000 816 R CB 0.208 30.530 30.300 0.037 0.000 0.906 816 R HN 0.450 nan 8.270 nan 0.000 0.462 817 S N 0.085 115.788 115.700 0.005 0.000 2.535 817 S HA 0.005 4.475 4.470 0.001 0.000 0.214 817 S C 0.669 175.262 174.600 -0.012 0.000 0.980 817 S CA -0.469 57.730 58.200 -0.001 0.000 0.907 817 S CB -0.151 63.047 63.200 -0.003 0.000 0.790 817 S HN 0.086 nan 8.310 nan 0.000 0.510 818 N N 2.133 120.820 118.700 -0.021 0.000 2.427 818 N HA 0.154 4.895 4.740 0.001 0.000 0.269 818 N C 0.605 176.087 175.510 -0.047 0.000 1.235 818 N CA -0.120 52.908 53.050 -0.037 0.000 0.934 818 N CB 0.069 38.523 38.487 -0.055 0.000 1.121 818 N HN 0.311 nan 8.380 nan 0.000 0.480 819 L N 2.878 124.081 121.223 -0.033 0.000 2.362 819 L HA -0.101 4.239 4.340 0.001 0.000 0.219 819 L C 1.279 178.115 176.870 -0.057 0.000 1.134 819 L CA 0.326 55.147 54.840 -0.032 0.000 0.807 819 L CB -0.121 41.933 42.059 -0.008 0.000 0.927 819 L HN 0.514 nan 8.230 nan 0.000 0.447 820 L N -0.831 120.354 121.223 -0.063 0.000 2.492 820 L HA 0.164 4.504 4.340 0.001 0.000 0.223 820 L C 1.463 178.212 176.870 -0.201 0.000 1.132 820 L CA 0.582 55.373 54.840 -0.081 0.000 0.850 820 L CB -1.170 40.875 42.059 -0.023 0.000 0.966 820 L HN 0.096 nan 8.230 nan 0.000 0.454 821 G N -2.018 106.642 108.800 -0.233 0.000 2.736 821 G HA2 0.289 4.250 3.960 0.001 0.000 0.229 821 G HA3 0.289 4.250 3.960 0.001 0.000 0.229 821 G C -0.606 173.959 174.900 -0.558 0.000 1.380 821 G CA -0.291 44.599 45.100 -0.350 0.000 1.040 821 G HN 0.426 nan 8.290 nan 0.000 0.568 822 H N -1.353 117.751 119.070 0.057 0.000 2.637 822 H HA 0.316 4.873 4.556 0.002 0.000 0.245 822 H C 0.058 175.420 175.328 0.056 0.000 1.190 822 H CA -0.401 55.681 56.048 0.057 0.000 0.934 822 H CB 0.543 30.343 29.762 0.063 0.000 1.950 822 H HN 0.578 nan 8.280 nan 0.000 0.614 823 K N -0.254 120.208 120.400 0.104 0.000 3.407 823 K HA -0.237 4.084 4.320 0.001 0.000 0.312 823 K C 1.224 177.891 176.600 0.111 0.000 1.302 823 K CA 0.810 57.150 56.287 0.088 0.000 0.931 823 K CB -1.419 31.129 32.500 0.080 0.000 1.257 823 K HN 0.753 nan 8.250 nan 0.000 0.454 824 G N -0.383 108.504 108.800 0.145 0.000 2.194 824 G HA2 -0.321 3.640 3.960 0.001 0.000 0.236 824 G HA3 -0.321 3.640 3.960 0.001 0.000 0.236 824 G C 0.691 175.707 174.900 0.193 0.000 0.987 824 G CA 0.509 45.715 45.100 0.175 0.000 0.635 824 G HN 0.432 nan 8.290 nan 0.000 0.520 825 E N 0.070 120.370 120.200 0.168 0.000 2.058 825 E HA -0.102 4.248 4.350 0.001 0.000 0.194 825 E C 2.611 179.292 176.600 0.136 0.000 0.997 825 E CA 1.699 58.179 56.400 0.134 0.000 0.801 825 E CB -0.132 29.623 29.700 0.092 0.000 0.746 825 E HN 0.470 nan 8.360 nan 0.000 0.450 826 V N 1.483 121.481 119.914 0.140 0.000 2.261 826 V HA -0.281 3.840 4.120 0.001 0.000 0.246 826 V C 2.413 178.639 176.094 0.220 0.000 1.047 826 V CA 1.865 64.245 62.300 0.133 0.000 1.015 826 V CB -0.900 30.986 31.823 0.106 0.000 0.642 826 V HN 0.306 nan 8.190 nan 0.000 0.446 827 A N -0.298 122.675 122.820 0.256 0.000 1.892 827 A HA -0.302 4.018 4.320 0.001 0.000 0.218 827 A C 2.198 179.948 177.584 0.277 0.000 1.188 827 A CA 2.269 54.513 52.037 0.346 0.000 0.631 827 A CB -0.597 18.668 19.000 0.443 0.000 0.822 827 A HN 0.630 nan 8.150 nan 0.000 0.447 828 E N -0.737 119.631 120.200 0.280 0.000 2.077 828 E HA -0.169 4.181 4.350 0.001 0.000 0.193 828 E C 2.086 178.772 176.600 0.145 0.000 0.989 828 E CA 1.191 57.747 56.400 0.260 0.000 0.800 828 E CB -0.075 29.772 29.700 0.245 0.000 0.746 828 E HN 0.542 nan 8.360 nan 0.000 0.452 829 E N 0.121 120.418 120.200 0.161 0.000 2.107 829 E HA -0.145 4.206 4.350 0.001 0.000 0.191 829 E C 1.822 178.510 176.600 0.146 0.000 0.982 829 E CA 0.567 57.071 56.400 0.175 0.000 0.809 829 E CB -0.296 29.547 29.700 0.238 0.000 0.756 829 E HN 0.238 nan 8.360 nan 0.000 0.459 830 F N 1.602 121.540 119.950 -0.020 0.000 2.186 830 F HA -0.043 4.487 4.527 0.005 0.000 0.299 830 F C 2.189 177.631 175.800 -0.598 0.000 1.090 830 F CA 1.687 59.510 58.000 -0.294 0.000 1.307 830 F CB -0.392 38.447 39.000 -0.268 0.000 1.019 830 F HN 0.034 nan 8.300 nan 0.000 0.489 831 G N 0.762 109.194 108.800 -0.613 0.000 2.440 831 G HA2 -0.259 3.702 3.960 0.001 0.000 0.218 831 G HA3 -0.259 3.702 3.960 0.001 0.000 0.218 831 G C 1.787 176.489 174.900 -0.330 0.000 1.154 831 G CA 1.287 45.964 45.100 -0.704 0.000 0.767 831 G HN 0.462 nan 8.290 nan 0.000 0.552 832 I N 0.815 121.278 120.570 -0.178 0.000 2.226 832 I HA -0.151 4.019 4.170 0.001 0.000 0.245 832 I C 2.552 178.571 176.117 -0.162 0.000 1.100 832 I CA 0.536 61.782 61.300 -0.090 0.000 1.374 832 I CB -0.139 37.848 38.000 -0.021 0.000 1.057 832 I HN 0.074 nan 8.210 nan 0.000 0.413 833 I N 0.133 120.529 120.570 -0.291 0.000 2.163 833 I HA -0.290 3.880 4.170 0.001 0.000 0.243 833 I C 2.597 178.503 176.117 -0.353 0.000 1.085 833 I CA 1.757 62.835 61.300 -0.370 0.000 1.347 833 I CB -1.095 36.544 38.000 -0.602 0.000 1.044 833 I HN 0.259 nan 8.210 nan 0.000 0.408 834 M N 0.609 119.909 119.600 -0.500 0.000 2.080 834 M HA -0.209 4.271 4.480 0.001 0.000 0.260 834 M C 2.244 178.539 176.300 -0.009 0.000 1.068 834 M CA 1.693 56.813 55.300 -0.300 0.000 1.109 834 M CB -1.193 31.154 32.600 -0.422 0.000 1.342 834 M HN 0.236 nan 8.290 nan 0.000 0.405 835 K N 0.113 120.495 120.400 -0.030 0.000 2.009 835 K HA -0.109 4.212 4.320 0.001 0.000 0.210 835 K C 2.136 178.805 176.600 0.115 0.000 1.049 835 K CA 1.656 57.988 56.287 0.075 0.000 0.929 835 K CB -0.361 32.182 32.500 0.072 0.000 0.714 835 K HN 0.320 nan 8.250 nan 0.000 0.440 836 A N 1.468 124.336 122.820 0.080 0.000 1.908 836 A HA -0.148 4.173 4.320 0.001 0.000 0.218 836 A C 2.135 179.806 177.584 0.146 0.000 1.181 836 A CA 1.358 53.498 52.037 0.172 0.000 0.627 836 A CB -0.708 18.338 19.000 0.076 0.000 0.818 836 A HN 0.179 nan 8.150 nan 0.000 0.445 837 L N -3.151 118.094 121.223 0.036 0.000 2.141 837 L HA -0.175 4.166 4.340 0.001 0.000 0.209 837 L C 2.343 179.140 176.870 -0.120 0.000 1.094 837 L CA 1.022 55.826 54.840 -0.059 0.000 0.763 837 L CB -0.384 41.581 42.059 -0.155 0.000 0.908 837 L HN 0.600 nan 8.230 nan 0.000 0.437 838 W N -0.203 121.059 121.300 -0.063 0.000 3.077 838 W HA -0.032 4.624 4.660 -0.006 0.000 0.266 838 W C 2.734 179.219 176.519 -0.058 0.000 1.300 838 W CA 1.086 58.398 57.345 -0.056 0.000 1.586 838 W CB -0.210 29.224 29.460 -0.043 0.000 1.103 838 W HN 0.183 nan 8.180 nan 0.000 0.652 839 T N -3.448 111.163 114.554 0.095 0.000 2.777 839 T HA 0.070 4.421 4.350 0.001 0.000 0.266 839 T C 1.949 176.596 174.700 -0.089 0.000 1.040 839 T CA 1.324 63.420 62.100 -0.007 0.000 1.141 839 T CB -0.707 68.101 68.868 -0.101 0.000 0.868 839 T HN 0.344 nan 8.240 nan 0.000 0.444 840 G N 0.748 109.455 108.800 -0.156 0.000 2.141 840 G HA2 -0.279 3.682 3.960 0.001 0.000 0.242 840 G HA3 -0.279 3.682 3.960 0.001 0.000 0.242 840 G C 0.716 175.484 174.900 -0.220 0.000 0.982 840 G CA 0.494 45.494 45.100 -0.165 0.000 0.662 840 G HN 0.584 nan 8.290 nan 0.000 0.527 841 Q N -1.358 118.187 119.800 -0.425 0.000 2.212 841 Q HA 0.141 4.482 4.340 0.001 0.000 0.199 841 Q C 0.211 175.960 176.000 -0.418 0.000 0.950 841 Q CA 0.839 56.355 55.803 -0.478 0.000 0.863 841 Q CB 0.259 28.546 28.738 -0.751 0.000 0.944 841 Q HN 0.672 nan 8.270 nan 0.000 0.465 842 Y N -0.416 119.805 120.300 -0.130 0.000 2.342 842 Y HA 0.296 4.863 4.550 0.027 0.000 0.334 842 Y C 1.065 176.879 175.900 -0.143 0.000 1.067 842 Y CA -0.910 57.051 58.100 -0.232 0.000 1.128 842 Y CB 0.700 38.972 38.460 -0.313 0.000 1.200 842 Y HN -0.171 nan 8.280 nan 0.000 0.464 843 R N 1.410 121.908 120.500 -0.004 0.000 2.073 843 R HA -0.023 4.317 4.340 0.001 0.000 0.229 843 R C -0.732 175.683 176.300 0.191 0.000 1.120 843 R CA 1.374 57.505 56.100 0.050 0.000 0.967 843 R CB 0.072 30.395 30.300 0.040 0.000 0.862 843 R HN 0.813 nan 8.270 nan 0.000 0.436 844 Y N -1.677 118.648 120.300 0.042 0.000 2.656 844 Y HA 0.555 5.107 4.550 0.002 0.000 0.334 844 Y C -0.830 175.027 175.900 -0.072 0.000 1.179 844 Y CA -1.993 56.120 58.100 0.022 0.000 1.050 844 Y CB 1.013 39.521 38.460 0.081 0.000 1.308 844 Y HN -0.114 nan 8.280 nan 0.000 0.456 845 I N -1.240 119.388 120.570 0.097 0.000 3.174 845 I HA 0.861 5.031 4.170 0.001 0.000 0.313 845 I C -1.143 174.979 176.117 0.008 0.000 1.155 845 I CA -1.234 60.016 61.300 -0.084 0.000 0.977 845 I CB 2.704 40.580 38.000 -0.206 0.000 1.248 845 I HN 0.530 nan 8.210 nan 0.000 0.453 846 S N 2.936 118.607 115.700 -0.048 0.000 2.498 846 S HA 0.442 4.913 4.470 0.001 0.000 0.324 846 S C -2.370 172.212 174.600 -0.031 0.000 1.071 846 S CA -1.013 57.179 58.200 -0.013 0.000 1.113 846 S CB 1.050 64.249 63.200 -0.002 0.000 0.976 846 S HN 0.542 nan 8.310 nan 0.000 0.462 847 P HA 0.153 nan 4.420 nan 0.000 0.225 847 P C 0.635 177.981 177.300 0.078 0.000 1.768 847 P CA -0.188 62.916 63.100 0.006 0.000 0.943 847 P CB 0.124 31.804 31.700 -0.033 0.000 1.936 848 K N 1.209 121.636 120.400 0.044 0.000 1.985 848 K HA -0.160 4.161 4.320 0.001 0.000 0.210 848 K C 0.975 177.607 176.600 0.053 0.000 1.047 848 K CA 1.664 57.979 56.287 0.047 0.000 0.932 848 K CB -0.181 32.336 32.500 0.029 0.000 0.716 848 K HN 0.044 nan 8.250 nan 0.000 0.439 849 D N -0.067 120.366 120.400 0.054 0.000 2.218 849 D HA -0.152 4.488 4.640 0.001 0.000 0.204 849 D C 1.588 177.925 176.300 0.063 0.000 0.976 849 D CA 0.710 54.740 54.000 0.050 0.000 0.853 849 D CB -0.198 40.632 40.800 0.050 0.000 0.939 849 D HN 0.193 nan 8.370 nan 0.000 0.481 850 F N 1.746 121.671 119.950 -0.041 0.000 2.113 850 F HA -0.154 4.367 4.527 -0.010 0.000 0.297 850 F C 2.212 177.976 175.800 -0.059 0.000 1.103 850 F CA 1.264 59.234 58.000 -0.049 0.000 1.248 850 F CB -0.031 38.928 39.000 -0.068 0.000 0.999 850 F HN -0.241 nan 8.300 nan 0.000 0.475 851 K N 1.084 121.478 120.400 -0.010 0.000 2.044 851 K HA -0.196 4.124 4.320 0.001 0.000 0.210 851 K C 1.881 178.390 176.600 -0.153 0.000 1.049 851 K CA 2.404 58.627 56.287 -0.107 0.000 0.927 851 K CB -0.903 31.584 32.500 -0.021 0.000 0.713 851 K HN 0.472 nan 8.250 nan 0.000 0.443 852 I N 0.479 120.993 120.570 -0.093 0.000 2.163 852 I HA -0.303 3.867 4.170 0.001 0.000 0.243 852 I C 2.103 178.147 176.117 -0.122 0.000 1.085 852 I CA 1.817 63.069 61.300 -0.078 0.000 1.347 852 I CB -0.576 37.405 38.000 -0.031 0.000 1.044 852 I HN 0.266 nan 8.210 nan 0.000 0.408 853 T N 1.651 116.103 114.554 -0.170 0.000 2.684 853 T HA -0.158 4.192 4.350 0.001 0.000 0.267 853 T C 1.837 176.377 174.700 -0.268 0.000 1.036 853 T CA 1.923 63.905 62.100 -0.197 0.000 1.148 853 T CB -0.415 68.337 68.868 -0.193 0.000 0.863 853 T HN 0.518 nan 8.240 nan 0.000 0.436 854 I N -0.386 119.947 120.570 -0.395 0.000 2.676 854 I HA 0.188 4.359 4.170 0.001 0.000 0.259 854 I C 2.483 178.549 176.117 -0.084 0.000 1.194 854 I CA 1.037 62.152 61.300 -0.309 0.000 1.473 854 I CB -0.737 36.971 38.000 -0.486 0.000 1.096 854 I HN 0.150 nan 8.210 nan 0.000 0.443 855 G N 1.476 110.219 108.800 -0.094 0.000 2.471 855 G HA2 -0.130 3.831 3.960 0.001 0.000 0.219 855 G HA3 -0.130 3.831 3.960 0.001 0.000 0.219 855 G C 1.660 176.499 174.900 -0.101 0.000 1.125 855 G CA 0.302 45.363 45.100 -0.065 0.000 0.775 855 G HN 0.412 nan 8.290 nan 0.000 0.548 856 K N -0.350 119.987 120.400 -0.105 0.000 2.305 856 K HA 0.234 4.555 4.320 0.001 0.000 0.199 856 K C 2.045 178.594 176.600 -0.086 0.000 1.047 856 K CA 0.245 56.483 56.287 -0.082 0.000 0.976 856 K CB 0.055 32.519 32.500 -0.060 0.000 0.765 856 K HN 0.343 nan 8.250 nan 0.000 0.474 857 I N 0.190 120.676 120.570 -0.140 0.000 3.030 857 I HA -0.053 4.118 4.170 0.001 0.000 0.270 857 I C 0.278 176.254 176.117 -0.235 0.000 1.211 857 I CA 0.177 61.409 61.300 -0.113 0.000 1.479 857 I CB 0.127 38.048 38.000 -0.132 0.000 1.105 857 I HN 0.066 nan 8.210 nan 0.000 0.447 858 N N 0.832 119.310 118.700 -0.370 0.000 2.697 858 N HA -0.001 4.739 4.740 0.001 0.000 0.271 858 N C -0.254 174.952 175.510 -0.508 0.000 1.149 858 N CA -0.344 52.333 53.050 -0.621 0.000 0.939 858 N CB 0.876 38.537 38.487 -1.377 0.000 1.534 858 N HN 0.013 nan 8.380 nan 0.000 0.556 859 D N 2.249 122.445 120.400 -0.339 0.000 2.378 859 D HA -0.193 4.448 4.640 0.001 0.000 0.222 859 D C 1.213 177.357 176.300 -0.261 0.000 0.980 859 D CA 0.938 54.798 54.000 -0.233 0.000 0.907 859 D CB -0.009 40.703 40.800 -0.147 0.000 0.899 859 D HN 0.814 nan 8.370 nan 0.000 0.527 860 Q N -0.613 118.934 119.800 -0.423 0.000 2.369 860 Q HA -0.082 4.259 4.340 0.001 0.000 0.206 860 Q C 0.688 176.524 176.000 -0.273 0.000 0.963 860 Q CA 0.633 56.207 55.803 -0.383 0.000 0.894 860 Q CB -0.398 28.064 28.738 -0.460 0.000 0.965 860 Q HN 0.212 nan 8.270 nan 0.000 0.475 861 F N 0.383 120.230 119.950 -0.172 0.000 2.776 861 F HA 0.416 4.944 4.527 0.001 0.000 0.300 861 F C 1.984 177.693 175.800 -0.151 0.000 1.116 861 F CA -0.255 57.685 58.000 -0.101 0.000 1.375 861 F CB -0.133 38.806 39.000 -0.101 0.000 1.109 861 F HN 0.195 nan 8.300 nan 0.000 0.585 862 A N 0.092 122.883 122.820 -0.048 0.000 2.123 862 A HA 0.387 4.708 4.320 0.001 0.000 0.214 862 A C 1.908 179.343 177.584 -0.248 0.000 1.152 862 A CA 0.787 52.751 52.037 -0.123 0.000 0.728 862 A CB -0.980 17.965 19.000 -0.092 0.000 0.814 862 A HN 0.297 nan 8.150 nan 0.000 0.464 863 G N -2.217 106.457 108.800 -0.210 0.000 2.494 863 G HA2 0.385 4.346 3.960 0.001 0.000 0.270 863 G HA3 0.385 4.346 3.960 0.001 0.000 0.270 863 G C -0.091 174.512 174.900 -0.495 0.000 1.423 863 G CA -0.181 44.785 45.100 -0.223 0.000 1.055 863 G HN 0.251 nan 8.290 nan 0.000 0.536 864 Y N -0.214 120.130 120.300 0.074 0.000 2.738 864 Y HA 0.322 4.870 4.550 -0.003 0.000 0.249 864 Y C 1.074 177.031 175.900 0.096 0.000 1.153 864 Y CA -0.446 57.709 58.100 0.092 0.000 1.165 864 Y CB 0.425 38.923 38.460 0.065 0.000 1.235 864 Y HN 0.482 nan 8.280 nan 0.000 0.559 865 S N -0.897 114.894 115.700 0.152 0.000 2.638 865 S HA 0.381 4.852 4.470 0.001 0.000 0.298 865 S C -0.258 174.407 174.600 0.109 0.000 1.111 865 S CA -1.065 57.206 58.200 0.119 0.000 1.027 865 S CB 1.449 64.686 63.200 0.061 0.000 1.064 865 S HN 0.071 nan 8.310 nan 0.000 0.525 866 Q N 1.820 121.690 119.800 0.116 0.000 2.283 866 Q HA 0.155 4.496 4.340 0.001 0.000 0.301 866 Q C -0.211 175.752 176.000 -0.061 0.000 1.063 866 Q CA 0.668 56.545 55.803 0.124 0.000 0.952 866 Q CB 0.274 29.103 28.738 0.152 0.000 1.166 866 Q HN 0.615 nan 8.270 nan 0.000 0.381 867 Q N 1.060 120.694 119.800 -0.277 0.000 2.416 867 Q HA 0.251 4.591 4.340 0.001 0.000 0.279 867 Q C -0.868 174.983 176.000 -0.249 0.000 1.101 867 Q CA -0.822 54.691 55.803 -0.483 0.000 0.830 867 Q CB 1.357 29.456 28.738 -1.066 0.000 1.402 867 Q HN 0.484 nan 8.270 nan 0.000 0.445 868 D N 0.424 120.751 120.400 -0.123 0.000 2.358 868 D HA 0.009 4.650 4.640 0.001 0.000 0.258 868 D C 0.954 177.318 176.300 0.107 0.000 1.223 868 D CA 0.230 54.284 54.000 0.090 0.000 0.886 868 D CB 0.880 41.758 40.800 0.130 0.000 1.120 868 D HN 0.516 nan 8.370 nan 0.000 0.482 869 S N 3.133 118.917 115.700 0.139 0.000 2.474 869 S HA -0.210 4.261 4.470 0.001 0.000 0.235 869 S C 1.576 176.226 174.600 0.083 0.000 0.997 869 S CA 0.608 58.835 58.200 0.045 0.000 0.949 869 S CB -0.136 62.941 63.200 -0.205 0.000 0.766 869 S HN 0.643 nan 8.310 nan 0.000 0.517 870 Q N 1.285 121.153 119.800 0.113 0.000 2.079 870 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 870 Q C 1.861 177.821 176.000 -0.066 0.000 0.974 870 Q CA 1.671 57.355 55.803 -0.197 0.000 0.840 870 Q CB -0.227 28.184 28.738 -0.545 0.000 0.898 870 Q HN 0.788 nan 8.270 nan 0.000 0.430 871 E N 0.347 120.621 120.200 0.124 0.000 2.106 871 E HA -0.182 4.169 4.350 0.001 0.000 0.192 871 E C 2.078 178.965 176.600 0.477 0.000 0.984 871 E CA 0.905 57.491 56.400 0.311 0.000 0.806 871 E CB -0.082 29.829 29.700 0.353 0.000 0.750 871 E HN 0.213 nan 8.360 nan 0.000 0.458 872 L N 0.950 122.338 121.223 0.276 0.000 2.083 872 L HA -0.152 4.189 4.340 0.001 0.000 0.209 872 L C 2.149 179.066 176.870 0.079 0.000 1.083 872 L CA 1.162 56.020 54.840 0.029 0.000 0.752 872 L CB -0.327 41.642 42.059 -0.150 0.000 0.899 872 L HN 0.115 nan 8.230 nan 0.000 0.433 873 L N -0.739 120.486 121.223 0.004 0.000 2.012 873 L HA -0.209 4.132 4.340 0.001 0.000 0.210 873 L C 2.365 179.217 176.870 -0.031 0.000 1.073 873 L CA 2.109 56.889 54.840 -0.099 0.000 0.748 873 L CB -0.964 40.891 42.059 -0.341 0.000 0.891 873 L HN 0.442 nan 8.230 nan 0.000 0.431 874 L N -1.248 120.002 121.223 0.046 0.000 2.012 874 L HA -0.219 4.122 4.340 0.001 0.000 0.210 874 L C 2.219 179.113 176.870 0.039 0.000 1.073 874 L CA 1.965 56.873 54.840 0.115 0.000 0.748 874 L CB -0.883 41.239 42.059 0.104 0.000 0.891 874 L HN 0.233 nan 8.230 nan 0.000 0.431 875 F N -1.470 118.565 119.950 0.141 0.000 2.163 875 F HA -0.123 4.405 4.527 0.002 0.000 0.297 875 F C 2.213 178.063 175.800 0.083 0.000 1.094 875 F CA 1.232 59.322 58.000 0.150 0.000 1.290 875 F CB -0.562 38.588 39.000 0.250 0.000 1.017 875 F HN 0.145 nan 8.300 nan 0.000 0.483 876 L N 0.059 121.405 121.223 0.205 0.000 1.994 876 L HA -0.217 4.123 4.340 0.001 0.000 0.208 876 L C 2.185 179.055 176.870 0.000 0.000 1.071 876 L CA 1.887 56.772 54.840 0.075 0.000 0.745 876 L CB -0.829 41.257 42.059 0.045 0.000 0.892 876 L HN 0.125 nan 8.230 nan 0.000 0.431 877 M N -0.921 118.661 119.600 -0.030 0.000 2.080 877 M HA -0.237 4.244 4.480 0.001 0.000 0.260 877 M C 2.030 178.357 176.300 0.045 0.000 1.068 877 M CA 2.286 57.541 55.300 -0.076 0.000 1.109 877 M CB -0.663 31.872 32.600 -0.107 0.000 1.342 877 M HN 0.352 nan 8.290 nan 0.000 0.405 878 D N -0.088 120.367 120.400 0.091 0.000 2.117 878 D HA -0.098 4.543 4.640 0.001 0.000 0.198 878 D C 1.958 178.381 176.300 0.206 0.000 0.982 878 D CA 1.681 55.771 54.000 0.150 0.000 0.828 878 D CB -0.185 40.667 40.800 0.088 0.000 0.967 878 D HN 0.286 nan 8.370 nan 0.000 0.464 879 G N 0.634 109.570 108.800 0.226 0.000 2.459 879 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 879 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 879 G C 1.740 176.773 174.900 0.222 0.000 1.183 879 G CA 0.722 46.008 45.100 0.310 0.000 0.776 879 G HN 0.333 nan 8.290 nan 0.000 0.552 880 L N -0.132 121.168 121.223 0.128 0.000 2.013 880 L HA -0.205 4.136 4.340 0.001 0.000 0.212 880 L C 2.698 179.675 176.870 0.178 0.000 1.073 880 L CA 1.957 56.869 54.840 0.119 0.000 0.753 880 L CB -0.595 41.450 42.059 -0.023 0.000 0.890 880 L HN 0.409 nan 8.230 nan 0.000 0.432 881 H N 0.101 119.223 119.070 0.086 0.000 2.321 881 H HA -0.165 4.391 4.556 0.001 0.000 0.300 881 H C 2.135 177.508 175.328 0.076 0.000 1.087 881 H CA 1.798 57.894 56.048 0.080 0.000 1.319 881 H CB 0.102 29.904 29.762 0.066 0.000 1.379 881 H HN 0.187 nan 8.280 nan 0.000 0.501 882 E N 0.087 120.195 120.200 -0.153 0.000 2.208 882 E HA -0.112 4.239 4.350 0.001 0.000 0.193 882 E C 1.511 178.043 176.600 -0.113 0.000 0.988 882 E CA 0.857 57.116 56.400 -0.234 0.000 0.828 882 E CB -0.098 29.542 29.700 -0.100 0.000 0.763 882 E HN 0.604 nan 8.360 nan 0.000 0.478 883 D N -0.046 120.365 120.400 0.018 0.000 2.348 883 D HA -0.013 4.628 4.640 0.001 0.000 0.216 883 D C 1.157 177.513 176.300 0.095 0.000 0.970 883 D CA 0.490 54.544 54.000 0.089 0.000 0.889 883 D CB 0.282 41.196 40.800 0.190 0.000 0.912 883 D HN 0.158 nan 8.370 nan 0.000 0.524 884 L N -0.299 120.956 121.223 0.052 0.000 3.069 884 L HA 0.170 4.511 4.340 0.001 0.000 0.271 884 L C 0.387 177.255 176.870 -0.003 0.000 1.201 884 L CA -0.402 54.493 54.840 0.092 0.000 1.015 884 L CB 0.411 42.584 42.059 0.190 0.000 1.371 884 L HN -0.219 nan 8.230 nan 0.000 0.574 885 N N 1.606 120.230 118.700 -0.125 0.000 2.475 885 N HA 0.043 4.784 4.740 0.001 0.000 0.267 885 N C 0.613 176.077 175.510 -0.077 0.000 1.169 885 N CA 0.559 53.499 53.050 -0.183 0.000 0.947 885 N CB 1.074 39.364 38.487 -0.329 0.000 1.061 885 N HN 0.109 nan 8.380 nan 0.000 0.466 886 K N 1.380 121.752 120.400 -0.047 0.000 2.367 886 K HA 0.196 4.516 4.320 0.001 0.000 0.194 886 K C 0.248 176.821 176.600 -0.045 0.000 1.027 886 K CA -0.200 56.069 56.287 -0.030 0.000 1.075 886 K CB 0.477 32.970 32.500 -0.010 0.000 0.845 886 K HN 0.564 nan 8.250 nan 0.000 0.529 887 A N 2.055 124.838 122.820 -0.062 0.000 2.425 887 A HA -0.005 4.316 4.320 0.001 0.000 0.242 887 A C 0.026 177.567 177.584 -0.071 0.000 1.077 887 A CA -0.282 51.710 52.037 -0.074 0.000 0.781 887 A CB 0.166 19.109 19.000 -0.095 0.000 1.020 887 A HN 0.194 nan 8.150 nan 0.000 0.494 888 D N 0.711 121.069 120.400 -0.070 0.000 2.648 888 D HA -0.093 4.548 4.640 0.001 0.000 0.229 888 D C 0.683 176.940 176.300 -0.072 0.000 1.119 888 D CA 0.388 54.348 54.000 -0.066 0.000 0.850 888 D CB 0.446 41.204 40.800 -0.071 0.000 1.169 888 D HN 0.474 nan 8.370 nan 0.000 0.489 889 N N 2.961 121.627 118.700 -0.057 0.000 2.396 889 N HA -0.088 4.653 4.740 0.001 0.000 0.180 889 N C 0.178 175.656 175.510 -0.054 0.000 1.028 889 N CA 0.538 53.558 53.050 -0.051 0.000 0.893 889 N CB 0.076 38.540 38.487 -0.037 0.000 0.967 889 N HN 0.360 nan 8.380 nan 0.000 0.440 890 R N 2.092 122.556 120.500 -0.061 0.000 2.441 890 R HA 0.124 4.465 4.340 0.001 0.000 0.300 890 R C -0.142 176.086 176.300 -0.120 0.000 1.284 890 R CA 0.017 56.076 56.100 -0.068 0.000 1.069 890 R CB 0.300 30.567 30.300 -0.055 0.000 1.087 890 R HN -0.036 nan 8.270 nan 0.000 0.519 891 K N 3.746 124.050 120.400 -0.159 0.000 2.276 891 K HA 0.221 4.541 4.320 0.001 0.000 0.283 891 K C 0.104 176.438 176.600 -0.443 0.000 1.044 891 K CA -0.315 55.759 56.287 -0.355 0.000 0.944 891 K CB 1.475 33.704 32.500 -0.452 0.000 1.012 891 K HN 0.331 nan 8.250 nan 0.000 0.472 892 R N 2.337 122.549 120.500 -0.481 0.000 2.393 892 R HA 0.219 4.560 4.340 0.001 0.000 0.315 892 R C -0.620 175.422 176.300 -0.430 0.000 0.952 892 R CA -0.462 55.436 56.100 -0.337 0.000 0.842 892 R CB 0.723 30.924 30.300 -0.165 0.000 1.163 892 R HN 0.565 nan 8.270 nan 0.000 0.450 893 Y N 2.633 122.938 120.300 0.007 0.000 2.883 893 Y HA 0.126 4.677 4.550 0.001 0.000 0.385 893 Y C 0.094 176.007 175.900 0.022 0.000 1.067 893 Y CA -0.857 57.253 58.100 0.017 0.000 1.682 893 Y CB 0.076 38.548 38.460 0.019 0.000 1.606 893 Y HN 0.254 nan 8.280 nan 0.000 0.508 894 K N 0.203 120.654 120.400 0.086 0.000 2.363 894 K HA 0.150 4.470 4.320 0.001 0.000 0.289 894 K C -0.613 176.042 176.600 0.091 0.000 1.063 894 K CA 0.029 56.359 56.287 0.072 0.000 0.967 894 K CB 0.493 33.012 32.500 0.032 0.000 0.987 894 K HN 0.396 nan 8.250 nan 0.000 0.473 895 E N 3.205 123.463 120.200 0.098 0.000 2.103 895 E HA 0.014 4.365 4.350 0.001 0.000 0.254 895 E C -0.903 175.754 176.600 0.094 0.000 0.940 895 E CA -0.377 56.084 56.400 0.102 0.000 0.771 895 E CB 0.865 30.626 29.700 0.102 0.000 1.153 895 E HN 0.546 nan 8.360 nan 0.000 0.428 896 E N 2.940 123.199 120.200 0.099 0.000 2.417 896 E HA -0.044 4.307 4.350 0.001 0.000 0.261 896 E C -0.337 176.335 176.600 0.120 0.000 1.000 896 E CA -0.198 56.270 56.400 0.112 0.000 0.919 896 E CB 0.461 30.237 29.700 0.127 0.000 0.955 896 E HN 0.294 nan 8.360 nan 0.000 0.455 897 N N 2.927 121.704 118.700 0.128 0.000 2.447 897 N HA -0.091 4.650 4.740 0.001 0.000 0.263 897 N C 0.310 175.909 175.510 0.149 0.000 1.226 897 N CA 0.030 53.160 53.050 0.132 0.000 0.906 897 N CB 0.446 39.013 38.487 0.134 0.000 1.060 897 N HN 0.466 nan 8.380 nan 0.000 0.468 898 N N 1.486 120.230 118.700 0.074 0.000 2.203 898 N HA 0.055 4.796 4.740 0.001 0.000 0.207 898 N C -0.249 175.201 175.510 -0.100 0.000 1.130 898 N CA 0.023 53.041 53.050 -0.052 0.000 0.861 898 N CB 0.284 38.762 38.487 -0.015 0.000 1.005 898 N HN 0.491 nan 8.380 nan 0.000 0.507 899 D N -0.142 120.283 120.400 0.041 0.000 2.309 899 D HA -0.156 4.485 4.640 0.001 0.000 0.212 899 D C 1.150 177.479 176.300 0.049 0.000 0.968 899 D CA 1.231 55.257 54.000 0.044 0.000 0.882 899 D CB -0.174 40.666 40.800 0.067 0.000 0.918 899 D HN 0.806 nan 8.370 nan 0.000 0.503 900 H N -1.754 117.312 119.070 -0.007 0.000 2.592 900 H HA 0.302 4.859 4.556 0.001 0.000 0.265 900 H C 0.252 175.567 175.328 -0.022 0.000 0.955 900 H CA -0.330 55.712 56.048 -0.010 0.000 1.175 900 H CB -0.031 29.730 29.762 -0.002 0.000 1.433 900 H HN 0.002 nan 8.280 nan 0.000 0.537 901 L N 2.628 123.607 121.223 -0.407 0.000 2.357 901 L HA 0.225 4.566 4.340 0.001 0.000 0.273 901 L C 0.027 176.788 176.870 -0.182 0.000 1.080 901 L CA -1.278 53.371 54.840 -0.318 0.000 0.803 901 L CB 0.942 42.720 42.059 -0.468 0.000 1.174 901 L HN 0.330 nan 8.230 nan 0.000 0.443 902 D N -0.059 120.266 120.400 -0.125 0.000 2.371 902 D HA -0.030 4.611 4.640 0.001 0.000 0.242 902 D C 0.365 176.552 176.300 -0.188 0.000 1.218 902 D CA -0.394 53.551 54.000 -0.091 0.000 0.945 902 D CB 0.634 41.434 40.800 0.001 0.000 1.137 902 D HN 0.414 nan 8.370 nan 0.000 0.464 903 D N -0.471 119.794 120.400 -0.225 0.000 2.116 903 D HA -0.166 4.475 4.640 0.001 0.000 0.193 903 D C 1.814 177.717 176.300 -0.661 0.000 0.998 903 D CA 1.192 54.932 54.000 -0.433 0.000 0.836 903 D CB -0.389 40.236 40.800 -0.292 0.000 0.951 903 D HN 0.390 nan 8.370 nan 0.000 0.449 904 F N 1.143 121.051 119.950 -0.069 0.000 2.134 904 F HA -0.088 4.439 4.527 0.001 0.000 0.299 904 F C 2.398 178.082 175.800 -0.193 0.000 1.097 904 F CA 0.850 58.864 58.000 0.025 0.000 1.264 904 F CB -0.388 38.683 39.000 0.119 0.000 1.001 904 F HN -0.142 nan 8.300 nan 0.000 0.479 905 K N 0.245 120.602 120.400 -0.070 0.000 2.057 905 K HA -0.053 4.268 4.320 0.001 0.000 0.206 905 K C 2.308 178.602 176.600 -0.510 0.000 1.050 905 K CA 1.176 57.305 56.287 -0.262 0.000 0.935 905 K CB -0.600 31.731 32.500 -0.282 0.000 0.715 905 K HN 0.252 nan 8.250 nan 0.000 0.439 906 A N 1.174 123.655 122.820 -0.566 0.000 1.898 906 A HA -0.070 4.251 4.320 0.001 0.000 0.216 906 A C 2.347 179.461 177.584 -0.784 0.000 1.181 906 A CA 1.853 53.532 52.037 -0.596 0.000 0.620 906 A CB -0.517 18.211 19.000 -0.453 0.000 0.819 906 A HN 0.328 nan 8.150 nan 0.000 0.442 907 A N -0.554 121.452 122.820 -1.356 0.000 1.865 907 A HA -0.196 4.125 4.320 0.001 0.000 0.217 907 A C 2.077 179.475 177.584 -0.311 0.000 1.191 907 A CA 1.841 53.147 52.037 -1.218 0.000 0.623 907 A CB -0.516 17.516 19.000 -1.613 0.000 0.826 907 A HN 0.449 nan 8.150 nan 0.000 0.444 908 E N -0.296 119.825 120.200 -0.132 0.000 2.051 908 E HA -0.204 4.146 4.350 0.001 0.000 0.192 908 E C 1.862 178.605 176.600 0.239 0.000 0.991 908 E CA 1.439 57.917 56.400 0.129 0.000 0.799 908 E CB -0.477 29.317 29.700 0.157 0.000 0.748 908 E HN 0.844 nan 8.360 nan 0.000 0.449 909 H N -0.626 118.435 119.070 -0.014 0.000 2.353 909 H HA -0.089 4.468 4.556 0.001 0.000 0.300 909 H C 1.951 177.309 175.328 0.050 0.000 1.090 909 H CA 0.861 56.916 56.048 0.012 0.000 1.327 909 H CB 0.157 29.903 29.762 -0.026 0.000 1.383 909 H HN 0.198 nan 8.280 nan 0.000 0.508 910 A N 1.223 124.146 122.820 0.172 0.000 1.972 910 A HA -0.184 4.137 4.320 0.001 0.000 0.219 910 A C 2.164 179.896 177.584 0.248 0.000 1.169 910 A CA 0.913 53.061 52.037 0.185 0.000 0.635 910 A CB -0.911 18.206 19.000 0.195 0.000 0.810 910 A HN 0.640 nan 8.150 nan 0.000 0.446 911 W N 0.497 121.836 121.300 0.065 0.000 2.418 911 W HA -0.135 4.525 4.660 0.001 0.000 0.292 911 W C 2.114 178.700 176.519 0.111 0.000 1.213 911 W CA 1.534 58.940 57.345 0.101 0.000 1.283 911 W CB -0.160 29.348 29.460 0.080 0.000 1.119 911 W HN 0.502 nan 8.180 nan 0.000 0.542 912 Q N 0.135 120.030 119.800 0.158 0.000 2.084 912 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 912 Q C 2.256 178.228 176.000 -0.046 0.000 0.978 912 Q CA 1.217 57.035 55.803 0.026 0.000 0.844 912 Q CB -0.352 28.398 28.738 0.020 0.000 0.898 912 Q HN -0.051 nan 8.270 nan 0.000 0.426 913 K N 0.443 120.843 120.400 -0.001 0.000 2.057 913 K HA -0.190 4.131 4.320 0.001 0.000 0.206 913 K C 1.849 178.423 176.600 -0.043 0.000 1.050 913 K CA 1.576 57.858 56.287 -0.009 0.000 0.935 913 K CB -0.385 32.146 32.500 0.051 0.000 0.715 913 K HN 0.274 nan 8.250 nan 0.000 0.439 914 H N 0.961 119.930 119.070 -0.168 0.000 2.387 914 H HA -0.006 4.550 4.556 0.001 0.000 0.299 914 H C 1.663 176.785 175.328 -0.343 0.000 1.099 914 H CA 1.850 57.732 56.048 -0.276 0.000 1.315 914 H CB 0.338 29.822 29.762 -0.463 0.000 1.380 914 H HN 0.025 nan 8.280 nan 0.000 0.513 915 K N 0.132 120.272 120.400 -0.435 0.000 2.217 915 K HA -0.080 4.241 4.320 0.001 0.000 0.202 915 K C 2.097 178.549 176.600 -0.246 0.000 1.051 915 K CA 0.992 57.044 56.287 -0.392 0.000 0.952 915 K CB 0.049 32.370 32.500 -0.298 0.000 0.736 915 K HN 0.563 nan 8.250 nan 0.000 0.453 916 Q N 0.261 119.947 119.800 -0.190 0.000 2.291 916 Q HA -0.020 4.321 4.340 0.001 0.000 0.205 916 Q C 1.821 177.725 176.000 -0.160 0.000 0.970 916 Q CA 0.837 56.553 55.803 -0.145 0.000 0.876 916 Q CB 0.112 28.780 28.738 -0.117 0.000 0.935 916 Q HN 0.256 nan 8.270 nan 0.000 0.455 917 L N -0.646 120.459 121.223 -0.197 0.000 2.515 917 L HA 0.157 4.498 4.340 0.001 0.000 0.223 917 L C 0.069 176.845 176.870 -0.157 0.000 1.079 917 L CA 0.052 54.790 54.840 -0.169 0.000 0.857 917 L CB 0.406 42.391 42.059 -0.123 0.000 1.050 917 L HN 0.053 nan 8.230 nan 0.000 0.476 918 N N 0.899 119.437 118.700 -0.271 0.000 2.533 918 N HA 0.293 5.033 4.740 0.001 0.000 0.289 918 N C -1.291 174.123 175.510 -0.160 0.000 1.103 918 N CA -0.092 52.851 53.050 -0.178 0.000 0.877 918 N CB 2.465 40.677 38.487 -0.458 0.000 1.419 918 N HN 0.012 nan 8.380 nan 0.000 0.517 919 E N 1.287 121.495 120.200 0.014 0.000 2.302 919 E HA 0.444 4.795 4.350 0.001 0.000 0.263 919 E C -1.435 175.204 176.600 0.064 0.000 0.897 919 E CA -0.393 56.006 56.400 -0.003 0.000 0.809 919 E CB 0.956 30.628 29.700 -0.047 0.000 1.270 919 E HN 0.648 nan 8.360 nan 0.000 0.410 920 S N 3.041 118.799 115.700 0.097 0.000 2.636 920 S HA 0.268 4.739 4.470 0.001 0.000 0.266 920 S C 0.543 175.163 174.600 0.033 0.000 1.147 920 S CA -0.877 57.377 58.200 0.090 0.000 0.815 920 S CB 0.474 63.797 63.200 0.204 0.000 1.119 920 S HN 0.552 nan 8.310 nan 0.000 0.470 921 I N 0.845 121.364 120.570 -0.085 0.000 2.361 921 I HA -0.123 4.047 4.170 0.001 0.000 0.251 921 I C 1.481 177.603 176.117 0.007 0.000 1.133 921 I CA 1.278 62.471 61.300 -0.178 0.000 1.413 921 I CB -0.215 37.422 38.000 -0.605 0.000 1.073 921 I HN 0.646 nan 8.210 nan 0.000 0.424 922 I N 0.402 121.058 120.570 0.143 0.000 2.163 922 I HA -0.240 3.931 4.170 0.001 0.000 0.243 922 I C 2.665 178.941 176.117 0.264 0.000 1.085 922 I CA 1.326 62.827 61.300 0.334 0.000 1.347 922 I CB -1.557 36.613 38.000 0.283 0.000 1.044 922 I HN 0.131 nan 8.210 nan 0.000 0.408 923 V N 1.498 121.481 119.914 0.115 0.000 2.255 923 V HA -0.282 3.839 4.120 0.001 0.000 0.247 923 V C 2.894 179.069 176.094 0.136 0.000 1.051 923 V CA 1.947 64.294 62.300 0.079 0.000 1.018 923 V CB -1.237 30.588 31.823 0.002 0.000 0.641 923 V HN 0.470 nan 8.190 nan 0.000 0.445 924 A N -0.111 122.762 122.820 0.088 0.000 1.873 924 A HA -0.210 4.111 4.320 0.001 0.000 0.218 924 A C 2.194 179.786 177.584 0.014 0.000 1.193 924 A CA 2.302 54.376 52.037 0.060 0.000 0.629 924 A CB -0.579 18.423 19.000 0.003 0.000 0.826 924 A HN 0.532 nan 8.150 nan 0.000 0.447 925 L N -3.255 117.927 121.223 -0.068 0.000 2.127 925 L HA 0.054 4.395 4.340 0.001 0.000 0.203 925 L C 1.965 178.655 176.870 -0.300 0.000 1.080 925 L CA 0.865 55.534 54.840 -0.285 0.000 0.768 925 L CB -0.259 41.424 42.059 -0.626 0.000 0.924 925 L HN 0.360 nan 8.230 nan 0.000 0.444 926 F N -1.088 118.915 119.950 0.089 0.000 2.704 926 F HA 0.218 4.745 4.527 0.001 0.000 0.304 926 F C 0.899 176.705 175.800 0.010 0.000 1.094 926 F CA -0.283 57.773 58.000 0.092 0.000 1.275 926 F CB 0.329 39.396 39.000 0.111 0.000 1.073 926 F HN -0.056 nan 8.300 nan 0.000 0.586 927 Q N 0.519 120.389 119.800 0.117 0.000 2.307 927 Q HA 0.531 4.871 4.340 0.001 0.000 0.262 927 Q C 0.321 176.163 176.000 -0.263 0.000 0.961 927 Q CA -0.442 55.321 55.803 -0.067 0.000 0.882 927 Q CB 2.099 30.900 28.738 0.104 0.000 1.264 927 Q HN 0.305 nan 8.270 nan 0.000 0.446 928 G N 1.423 109.645 108.800 -0.963 0.000 2.857 928 G HA2 0.468 4.429 3.960 0.001 0.000 0.217 928 G HA3 0.468 4.429 3.960 0.001 0.000 0.217 928 G C -1.162 173.183 174.900 -0.925 0.000 1.357 928 G CA -0.209 44.268 45.100 -1.038 0.000 1.033 928 G HN 0.489 nan 8.290 nan 0.000 0.571 929 Q N -1.170 118.347 119.800 -0.471 0.000 2.309 929 Q HA 0.511 4.851 4.340 0.001 0.000 0.273 929 Q C -1.732 174.461 176.000 0.322 0.000 1.040 929 Q CA -0.641 55.158 55.803 -0.007 0.000 0.834 929 Q CB 1.995 30.796 28.738 0.105 0.000 1.345 929 Q HN 0.295 nan 8.270 nan 0.000 0.414 930 F N 1.404 121.644 119.950 0.484 0.000 2.408 930 F HA 0.462 4.990 4.527 0.001 0.000 0.325 930 F C 0.243 176.166 175.800 0.205 0.000 1.082 930 F CA -0.610 57.605 58.000 0.359 0.000 1.032 930 F CB 1.093 40.229 39.000 0.227 0.000 1.259 930 F HN 0.308 nan 8.300 nan 0.000 0.503 931 K N 1.239 121.837 120.400 0.329 0.000 2.367 931 K HA 0.448 4.769 4.320 0.001 0.000 0.263 931 K C -1.230 175.252 176.600 -0.197 0.000 1.000 931 K CA -0.199 55.968 56.287 -0.200 0.000 0.891 931 K CB 0.768 33.206 32.500 -0.103 0.000 1.117 931 K HN 0.624 nan 8.250 nan 0.000 0.443 932 S N 2.401 117.921 115.700 -0.299 0.000 2.429 932 S HA 0.279 4.750 4.470 0.001 0.000 0.302 932 S C -0.759 173.665 174.600 -0.294 0.000 1.115 932 S CA -0.481 57.562 58.200 -0.260 0.000 1.095 932 S CB 1.556 64.637 63.200 -0.198 0.000 0.987 932 S HN 0.539 nan 8.310 nan 0.000 0.474 933 T N 3.229 117.626 114.554 -0.261 0.000 2.786 933 T HA 0.485 4.836 4.350 0.001 0.000 0.283 933 T C -0.370 174.169 174.700 -0.268 0.000 0.992 933 T CA -0.485 61.471 62.100 -0.240 0.000 0.954 933 T CB 1.024 69.778 68.868 -0.189 0.000 0.934 933 T HN 0.313 nan 8.240 nan 0.000 0.440 934 V N 3.776 123.519 119.914 -0.285 0.000 2.513 934 V HA 0.548 4.669 4.120 0.001 0.000 0.299 934 V C -0.158 175.794 176.094 -0.237 0.000 1.035 934 V CA -0.813 61.265 62.300 -0.371 0.000 0.889 934 V CB 1.786 33.282 31.823 -0.545 0.000 0.988 934 V HN 0.810 nan 8.190 nan 0.000 0.440 935 Q N 2.614 122.290 119.800 -0.207 0.000 2.310 935 Q HA 0.398 4.739 4.340 0.001 0.000 0.270 935 Q C -0.857 175.091 176.000 -0.087 0.000 1.025 935 Q CA -0.488 55.248 55.803 -0.112 0.000 0.772 935 Q CB 1.922 30.619 28.738 -0.068 0.000 1.253 935 Q HN 0.933 nan 8.270 nan 0.000 0.450 936 C N 5.455 124.717 119.300 -0.063 0.000 2.576 936 C HA 0.268 4.729 4.460 0.001 0.000 0.401 936 C C 1.332 176.292 174.990 -0.051 0.000 1.314 936 C CA -0.307 58.675 59.018 -0.059 0.000 1.855 936 C CB -0.866 26.832 27.740 -0.070 0.000 2.537 936 C HN 1.029 nan 8.230 nan 0.000 0.578 937 L N 4.989 126.188 121.223 -0.041 0.000 2.599 937 L HA 0.049 4.390 4.340 0.001 0.000 0.230 937 L C 2.095 178.872 176.870 -0.154 0.000 1.141 937 L CA 0.559 55.391 54.840 -0.013 0.000 0.877 937 L CB -0.318 41.755 42.059 0.023 0.000 1.009 937 L HN 0.873 nan 8.230 nan 0.000 0.447 938 T N -1.346 113.067 114.554 -0.234 0.000 2.990 938 T HA -0.106 4.245 4.350 0.001 0.000 0.237 938 T C 1.769 176.165 174.700 -0.506 0.000 1.009 938 T CA 1.087 63.014 62.100 -0.288 0.000 1.195 938 T CB -0.103 68.672 68.868 -0.155 0.000 0.885 938 T HN 0.575 nan 8.240 nan 0.000 0.424 939 C N 0.798 119.896 119.300 -0.337 0.000 2.563 939 C HA 0.278 4.739 4.460 0.001 0.000 0.268 939 C C 1.127 175.990 174.990 -0.211 0.000 1.365 939 C CA -0.240 58.652 59.018 -0.211 0.000 1.754 939 C CB -1.242 26.539 27.740 0.069 0.000 1.932 939 C HN 0.708 nan 8.230 nan 0.000 0.536 940 H N 0.601 119.668 119.070 -0.004 0.000 3.211 940 H HA -0.171 4.386 4.556 0.001 0.000 0.240 940 H C 0.392 175.693 175.328 -0.045 0.000 1.148 940 H CA 1.711 57.743 56.048 -0.028 0.000 1.160 940 H CB -2.145 27.602 29.762 -0.025 0.000 1.232 940 H HN 0.879 nan 8.280 nan 0.000 0.321 941 K N 1.961 122.370 120.400 0.015 0.000 2.382 941 K HA 0.372 4.693 4.320 0.001 0.000 0.275 941 K C -0.181 176.397 176.600 -0.037 0.000 1.009 941 K CA -0.018 56.248 56.287 -0.036 0.000 0.970 941 K CB 1.112 33.555 32.500 -0.094 0.000 0.934 941 K HN 0.048 nan 8.250 nan 0.000 0.479 942 K N 1.926 122.298 120.400 -0.047 0.000 2.235 942 K HA 0.181 4.502 4.320 0.001 0.000 0.266 942 K C -1.324 175.237 176.600 -0.065 0.000 0.980 942 K CA -0.523 55.727 56.287 -0.062 0.000 0.849 942 K CB 1.707 34.173 32.500 -0.057 0.000 1.098 942 K HN 0.812 nan 8.250 nan 0.000 0.445 943 S N 3.788 119.437 115.700 -0.084 0.000 2.498 943 S HA 0.531 5.002 4.470 0.001 0.000 0.317 943 S C -0.604 173.925 174.600 -0.117 0.000 1.090 943 S CA -1.099 57.057 58.200 -0.073 0.000 1.089 943 S CB 1.058 64.230 63.200 -0.047 0.000 0.997 943 S HN 0.679 nan 8.310 nan 0.000 0.470 944 R N 1.302 121.730 120.500 -0.119 0.000 2.711 944 R HA 0.785 5.126 4.340 0.001 0.000 0.284 944 R C -1.260 174.899 176.300 -0.235 0.000 0.968 944 R CA -0.627 55.336 56.100 -0.229 0.000 0.924 944 R CB 1.338 31.468 30.300 -0.284 0.000 1.162 944 R HN 0.548 nan 8.270 nan 0.000 0.465 945 T N 1.742 116.071 114.554 -0.374 0.000 2.900 945 T HA 0.473 4.824 4.350 0.001 0.000 0.295 945 T C -0.867 173.548 174.700 -0.475 0.000 1.044 945 T CA -0.483 61.475 62.100 -0.236 0.000 0.995 945 T CB 1.059 69.886 68.868 -0.069 0.000 1.072 945 T HN 0.482 nan 8.240 nan 0.000 0.473 946 F N 2.407 122.354 119.950 -0.004 0.000 2.530 946 F HA 0.244 4.772 4.527 0.001 0.000 0.318 946 F C 0.930 176.787 175.800 0.094 0.000 1.356 946 F CA -1.044 56.958 58.000 0.004 0.000 1.135 946 F CB 0.619 39.530 39.000 -0.150 0.000 1.315 946 F HN 0.473 nan 8.300 nan 0.000 0.549 947 E N 0.911 121.253 120.200 0.238 0.000 2.354 947 E HA 0.507 4.858 4.350 0.001 0.000 0.269 947 E C -0.162 176.553 176.600 0.191 0.000 1.036 947 E CA -0.512 56.014 56.400 0.210 0.000 0.876 947 E CB 1.782 31.605 29.700 0.205 0.000 1.009 947 E HN 0.315 nan 8.360 nan 0.000 0.416 948 A N 3.298 126.117 122.820 -0.002 0.000 2.466 948 A HA 0.415 4.736 4.320 0.001 0.000 0.238 948 A C -0.303 177.249 177.584 -0.053 0.000 1.074 948 A CA -0.238 51.704 52.037 -0.158 0.000 0.774 948 A CB -0.240 18.316 19.000 -0.741 0.000 1.015 948 A HN 0.615 nan 8.150 nan 0.000 0.498 949 F N -0.801 119.024 119.950 -0.208 0.000 2.629 949 F HA 0.729 5.256 4.527 0.001 0.000 0.316 949 F C 0.209 175.937 175.800 -0.120 0.000 1.081 949 F CA -1.246 56.615 58.000 -0.230 0.000 0.954 949 F CB 1.684 40.340 39.000 -0.574 0.000 1.337 949 F HN 0.445 nan 8.300 nan 0.000 0.474 950 M N 1.335 121.065 119.600 0.216 0.000 2.730 950 M HA 0.366 4.847 4.480 0.001 0.000 0.258 950 M C -1.153 175.398 176.300 0.418 0.000 1.279 950 M CA 0.484 55.915 55.300 0.219 0.000 1.183 950 M CB 0.401 33.117 32.600 0.193 0.000 1.291 950 M HN 0.672 nan 8.290 nan 0.000 0.518 951 Y N -2.417 118.092 120.300 0.349 0.000 2.609 951 Y HA 0.652 5.204 4.550 0.002 0.000 0.336 951 Y C -1.742 174.168 175.900 0.016 0.000 1.129 951 Y CA -2.143 56.067 58.100 0.184 0.000 1.040 951 Y CB 0.547 39.017 38.460 0.016 0.000 1.310 951 Y HN -0.155 nan 8.280 nan 0.000 0.460 952 L N 2.184 123.392 121.223 -0.024 0.000 2.343 952 L HA 0.628 4.969 4.340 0.001 0.000 0.275 952 L C -0.066 176.767 176.870 -0.061 0.000 1.056 952 L CA -0.886 53.782 54.840 -0.287 0.000 0.804 952 L CB 1.825 43.607 42.059 -0.461 0.000 1.203 952 L HN 0.793 nan 8.230 nan 0.000 0.440 953 S N 3.177 118.801 115.700 -0.128 0.000 2.745 953 S HA 0.560 5.031 4.470 0.001 0.000 0.283 953 S C -0.708 173.868 174.600 -0.041 0.000 1.170 953 S CA -0.594 57.652 58.200 0.078 0.000 1.119 953 S CB 0.313 63.699 63.200 0.309 0.000 1.035 953 S HN 0.378 nan 8.310 nan 0.000 0.483 954 L N 6.241 127.368 121.223 -0.159 0.000 2.322 954 L HA 0.596 4.937 4.340 0.001 0.000 0.279 954 L C -2.065 174.775 176.870 -0.050 0.000 1.036 954 L CA -2.315 52.461 54.840 -0.106 0.000 0.807 954 L CB 1.519 43.460 42.059 -0.196 0.000 1.226 954 L HN 0.413 nan 8.230 nan 0.000 0.433 955 P HA 0.216 nan 4.420 nan 0.000 0.277 955 P C -0.949 176.343 177.300 -0.014 0.000 1.240 955 P CA -0.440 62.668 63.100 0.015 0.000 0.798 955 P CB 1.058 32.786 31.700 0.046 0.000 0.979 956 L N 1.733 122.943 121.223 -0.023 0.000 2.290 956 L HA 0.316 4.657 4.340 0.001 0.000 0.284 956 L C 1.576 178.443 176.870 -0.004 0.000 1.078 956 L CA -0.546 54.281 54.840 -0.022 0.000 0.815 956 L CB 0.992 43.033 42.059 -0.030 0.000 1.162 956 L HN 0.424 nan 8.230 nan 0.000 0.435 957 A N 2.424 125.244 122.820 -0.000 0.000 2.238 957 A HA 0.178 4.499 4.320 0.001 0.000 0.208 957 A C 0.775 178.364 177.584 0.007 0.000 1.177 957 A CA 0.436 52.477 52.037 0.008 0.000 0.804 957 A CB 0.071 19.078 19.000 0.012 0.000 0.823 957 A HN 0.626 nan 8.150 nan 0.000 0.482 958 S N -2.462 113.241 115.700 0.004 0.000 2.565 958 S HA 0.386 4.857 4.470 0.001 0.000 0.269 958 S C 0.636 175.237 174.600 0.003 0.000 1.153 958 S CA 0.360 58.563 58.200 0.005 0.000 0.835 958 S CB 0.958 64.162 63.200 0.006 0.000 1.122 958 S HN 0.550 nan 8.310 nan 0.000 0.462 959 T N -0.370 114.186 114.554 0.004 0.000 3.107 959 T HA 0.223 4.574 4.350 0.001 0.000 0.249 959 T C 1.205 175.907 174.700 0.003 0.000 1.096 959 T CA 0.961 63.064 62.100 0.004 0.000 1.012 959 T CB -0.223 68.649 68.868 0.007 0.000 0.977 959 T HN 0.704 nan 8.240 nan 0.000 0.527 960 S N -0.301 115.401 115.700 0.004 0.000 3.171 960 S HA 0.416 4.887 4.470 0.001 0.000 0.258 960 S C 0.089 174.692 174.600 0.005 0.000 1.083 960 S CA -0.547 57.656 58.200 0.004 0.000 0.801 960 S CB 0.464 63.667 63.200 0.004 0.000 0.831 960 S HN 0.299 nan 8.310 nan 0.000 0.462 961 K N 0.708 121.111 120.400 0.005 0.000 2.588 961 K HA 0.617 4.938 4.320 0.001 0.000 0.250 961 K C -1.380 175.225 176.600 0.008 0.000 0.972 961 K CA -0.287 56.004 56.287 0.006 0.000 0.821 961 K CB 2.154 34.656 32.500 0.003 0.000 1.249 961 K HN 0.670 nan 8.250 nan 0.000 0.442 962 C N -0.931 118.376 119.300 0.011 0.000 3.272 962 C HA 0.713 5.174 4.460 0.001 0.000 0.363 962 C C -0.111 174.891 174.990 0.019 0.000 1.514 962 C CA -0.764 58.262 59.018 0.013 0.000 1.185 962 C CB 0.986 28.733 27.740 0.011 0.000 1.716 962 C HN 0.866 nan 8.230 nan 0.000 0.440 963 T N -0.893 113.673 114.554 0.019 0.000 2.936 963 T HA 0.525 4.876 4.350 0.001 0.000 0.282 963 T C 0.622 175.332 174.700 0.016 0.000 1.003 963 T CA -0.224 61.890 62.100 0.025 0.000 1.005 963 T CB 1.241 70.122 68.868 0.021 0.000 1.097 963 T HN 1.283 nan 8.240 nan 0.000 0.532 964 L N 0.828 122.067 121.223 0.027 0.000 2.083 964 L HA -0.014 4.327 4.340 0.001 0.000 0.209 964 L C 2.656 179.450 176.870 -0.127 0.000 1.083 964 L CA 1.852 56.677 54.840 -0.024 0.000 0.752 964 L CB -1.110 40.958 42.059 0.015 0.000 0.899 964 L HN 0.772 nan 8.230 nan 0.000 0.433 965 Q N -0.256 119.462 119.800 -0.137 0.000 2.096 965 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 965 Q C 1.969 177.926 176.000 -0.071 0.000 0.982 965 Q CA 1.977 57.655 55.803 -0.208 0.000 0.850 965 Q CB -0.408 28.309 28.738 -0.035 0.000 0.901 965 Q HN 0.528 nan 8.270 nan 0.000 0.422 966 D N -0.681 119.712 120.400 -0.012 0.000 2.123 966 D HA -0.139 4.501 4.640 0.001 0.000 0.196 966 D C 1.774 178.080 176.300 0.010 0.000 0.992 966 D CA 1.194 55.206 54.000 0.019 0.000 0.833 966 D CB -0.274 40.536 40.800 0.018 0.000 0.954 966 D HN 0.313 nan 8.370 nan 0.000 0.455 967 C N 0.412 119.699 119.300 -0.021 0.000 2.435 967 C HA -0.004 4.456 4.460 0.001 0.000 0.279 967 C C 2.916 177.901 174.990 -0.009 0.000 1.321 967 C CA -0.016 58.990 59.018 -0.021 0.000 1.752 967 C CB -1.080 26.626 27.740 -0.056 0.000 1.959 967 C HN 0.322 nan 8.230 nan 0.000 0.500 968 L N 0.172 121.346 121.223 -0.081 0.000 2.109 968 L HA -0.077 4.263 4.340 0.001 0.000 0.207 968 L C 2.892 179.836 176.870 0.123 0.000 1.086 968 L CA 1.333 56.129 54.840 -0.073 0.000 0.760 968 L CB -0.497 41.326 42.059 -0.394 0.000 0.910 968 L HN 0.276 nan 8.230 nan 0.000 0.437 969 R N -0.611 119.967 120.500 0.130 0.000 2.092 969 R HA -0.156 4.185 4.340 0.001 0.000 0.231 969 R C 2.110 178.477 176.300 0.112 0.000 1.119 969 R CA 1.070 57.272 56.100 0.170 0.000 0.970 969 R CB -0.262 30.131 30.300 0.155 0.000 0.864 969 R HN 0.161 nan 8.270 nan 0.000 0.440 970 L N -0.020 121.257 121.223 0.090 0.000 2.156 970 L HA -0.057 4.284 4.340 0.001 0.000 0.208 970 L C 1.761 178.672 176.870 0.067 0.000 1.095 970 L CA 1.367 56.243 54.840 0.060 0.000 0.770 970 L CB -0.526 41.559 42.059 0.044 0.000 0.914 970 L HN 0.044 nan 8.230 nan 0.000 0.439 971 F N -0.318 119.607 119.950 -0.042 0.000 2.161 971 F HA -0.187 4.341 4.527 0.001 0.000 0.300 971 F C 2.086 177.844 175.800 -0.069 0.000 1.089 971 F CA 1.813 59.773 58.000 -0.067 0.000 1.282 971 F CB -0.157 38.795 39.000 -0.080 0.000 1.010 971 F HN 0.082 nan 8.300 nan 0.000 0.485 972 S N -0.502 115.181 115.700 -0.029 0.000 2.540 972 S HA 0.089 4.559 4.470 0.001 0.000 0.218 972 S C 0.580 175.123 174.600 -0.095 0.000 0.977 972 S CA -0.463 57.672 58.200 -0.107 0.000 0.918 972 S CB -0.204 63.041 63.200 0.075 0.000 0.806 972 S HN 0.177 nan 8.310 nan 0.000 0.496 973 K N 2.412 122.767 120.400 -0.075 0.000 2.414 973 K HA 0.049 4.370 4.320 0.001 0.000 0.272 973 K C 0.077 176.620 176.600 -0.095 0.000 0.993 973 K CA 0.062 56.313 56.287 -0.059 0.000 0.964 973 K CB 0.398 32.877 32.500 -0.036 0.000 0.925 973 K HN 0.178 nan 8.250 nan 0.000 0.487 974 E N 2.432 122.587 120.200 -0.074 0.000 2.324 974 E HA -0.031 4.319 4.350 0.001 0.000 0.271 974 E C -0.938 175.617 176.600 -0.074 0.000 1.028 974 E CA 0.203 56.553 56.400 -0.084 0.000 0.890 974 E CB 0.641 30.301 29.700 -0.066 0.000 1.004 974 E HN 0.341 nan 8.360 nan 0.000 0.431 975 E N 3.549 123.697 120.200 -0.087 0.000 2.166 975 E HA 0.133 4.484 4.350 0.001 0.000 0.275 975 E C -0.907 175.668 176.600 -0.043 0.000 0.941 975 E CA -0.836 55.528 56.400 -0.060 0.000 0.784 975 E CB 1.348 31.011 29.700 -0.062 0.000 1.115 975 E HN 0.180 nan 8.360 nan 0.000 0.399 976 K N 3.873 124.260 120.400 -0.022 0.000 2.284 976 K HA 0.227 4.548 4.320 0.001 0.000 0.287 976 K C -1.383 175.227 176.600 0.017 0.000 1.081 976 K CA -0.235 56.048 56.287 -0.007 0.000 0.910 976 K CB 0.154 32.651 32.500 -0.004 0.000 1.088 976 K HN 0.260 nan 8.250 nan 0.000 0.478 977 L N 4.503 125.752 121.223 0.043 0.000 2.296 977 L HA 0.513 4.854 4.340 0.001 0.000 0.286 977 L C 0.010 176.926 176.870 0.077 0.000 1.023 977 L CA -0.105 54.787 54.840 0.086 0.000 0.812 977 L CB 1.813 43.989 42.059 0.194 0.000 1.223 977 L HN 0.915 nan 8.230 nan 0.000 0.421 978 T N -2.129 112.455 114.554 0.051 0.000 2.864 978 T HA 0.609 4.960 4.350 0.001 0.000 0.289 978 T C -0.151 174.563 174.700 0.024 0.000 1.082 978 T CA -0.606 61.515 62.100 0.035 0.000 1.009 978 T CB 1.933 70.814 68.868 0.022 0.000 1.234 978 T HN 0.582 nan 8.240 nan 0.000 0.526 979 D N 1.083 121.493 120.400 0.016 0.000 4.187 979 D HA -0.272 4.369 4.640 0.001 0.000 0.175 979 D C 1.154 177.454 176.300 -0.000 0.000 0.709 979 D CA 2.043 56.047 54.000 0.007 0.000 1.055 979 D CB -1.263 39.539 40.800 0.004 0.000 0.477 979 D HN 0.644 nan 8.370 nan 0.000 0.438 980 N N 1.208 119.904 118.700 -0.007 0.000 2.381 980 N HA -0.033 4.707 4.740 0.001 0.000 0.182 980 N C 0.756 176.241 175.510 -0.040 0.000 1.025 980 N CA 0.761 53.798 53.050 -0.021 0.000 0.888 980 N CB -0.165 38.312 38.487 -0.018 0.000 0.965 980 N HN 0.273 nan 8.380 nan 0.000 0.438 981 N N 0.484 119.167 118.700 -0.027 0.000 2.295 981 N HA 0.061 4.801 4.740 0.001 0.000 0.221 981 N C -0.497 174.995 175.510 -0.029 0.000 1.129 981 N CA 0.013 53.034 53.050 -0.048 0.000 0.836 981 N CB 0.408 38.895 38.487 0.002 0.000 1.040 981 N HN 0.174 nan 8.380 nan 0.000 0.494 982 R N 0.165 120.656 120.500 -0.016 0.000 2.442 982 R HA 0.171 4.511 4.340 0.001 0.000 0.291 982 R C -0.259 176.043 176.300 0.003 0.000 1.069 982 R CA 0.047 56.178 56.100 0.051 0.000 1.022 982 R CB 0.362 30.686 30.300 0.041 0.000 0.976 982 R HN -0.003 nan 8.270 nan 0.000 0.443 983 F N 2.205 122.162 119.950 0.011 0.000 2.375 983 F HA 0.098 4.625 4.527 0.001 0.000 0.333 983 F C 0.505 176.342 175.800 0.063 0.000 1.104 983 F CA -0.525 57.495 58.000 0.034 0.000 1.149 983 F CB 0.539 39.544 39.000 0.008 0.000 1.190 983 F HN 0.414 nan 8.300 nan 0.000 0.533 984 Y N 3.432 123.813 120.300 0.135 0.000 2.465 984 Y HA 0.217 4.768 4.550 0.001 0.000 0.331 984 Y C -0.027 175.936 175.900 0.105 0.000 1.102 984 Y CA -0.802 57.350 58.100 0.086 0.000 1.358 984 Y CB 0.386 38.873 38.460 0.045 0.000 1.213 984 Y HN 0.656 nan 8.280 nan 0.000 0.525 985 C N 6.028 125.032 119.300 -0.493 0.000 2.330 985 C HA 0.359 4.819 4.460 0.001 0.000 0.344 985 C C 1.378 176.033 174.990 -0.558 0.000 1.273 985 C CA -0.146 58.658 59.018 -0.357 0.000 1.879 985 C CB -0.037 27.573 27.740 -0.217 0.000 2.376 985 C HN 1.088 nan 8.230 nan 0.000 0.534 986 S N 1.945 117.531 115.700 -0.189 0.000 2.383 986 S HA -0.145 4.326 4.470 0.001 0.000 0.227 986 S C 1.609 176.204 174.600 -0.008 0.000 1.026 986 S CA 1.702 59.882 58.200 -0.034 0.000 0.981 986 S CB -0.439 62.812 63.200 0.086 0.000 0.818 986 S HN 0.976 nan 8.310 nan 0.000 0.472 987 H N 0.355 119.360 119.070 -0.109 0.000 2.343 987 H HA 0.089 4.646 4.556 0.001 0.000 0.303 987 H C 1.996 177.262 175.328 -0.104 0.000 1.068 987 H CA 1.187 57.188 56.048 -0.080 0.000 1.359 987 H CB -0.610 29.113 29.762 -0.065 0.000 1.402 987 H HN 0.334 nan 8.280 nan 0.000 0.515 988 C N 0.713 119.896 119.300 -0.195 0.000 2.456 988 C HA 0.108 4.568 4.460 0.001 0.000 0.279 988 C C 1.119 175.969 174.990 -0.233 0.000 1.427 988 C CA 0.593 59.467 59.018 -0.239 0.000 1.778 988 C CB -0.990 26.635 27.740 -0.192 0.000 1.842 988 C HN 0.674 nan 8.230 nan 0.000 0.531 989 R N -0.591 119.730 120.500 -0.298 0.000 3.516 989 R HA -0.210 4.131 4.340 0.001 0.000 0.271 989 R C -0.143 176.054 176.300 -0.171 0.000 1.098 989 R CA 0.489 56.451 56.100 -0.230 0.000 0.732 989 R CB -1.932 28.370 30.300 0.002 0.000 1.152 989 R HN 0.642 nan 8.270 nan 0.000 0.455 990 A N 0.418 123.000 122.820 -0.397 0.000 2.606 990 A HA 0.599 4.920 4.320 0.001 0.000 0.293 990 A C -0.537 176.966 177.584 -0.135 0.000 1.082 990 A CA -1.091 50.877 52.037 -0.115 0.000 0.685 990 A CB 1.120 20.080 19.000 -0.067 0.000 1.284 990 A HN 0.285 nan 8.150 nan 0.000 0.408 991 R N 0.749 121.286 120.500 0.062 0.000 2.401 991 R HA 0.590 4.930 4.340 0.001 0.000 0.299 991 R C -0.627 175.685 176.300 0.020 0.000 1.064 991 R CA -0.189 55.955 56.100 0.074 0.000 1.000 991 R CB 0.399 30.758 30.300 0.099 0.000 0.973 991 R HN 0.495 nan 8.270 nan 0.000 0.438 992 R N 1.175 121.693 120.500 0.030 0.000 2.651 992 R HA 0.182 4.522 4.340 0.001 0.000 0.278 992 R C -1.496 174.834 176.300 0.049 0.000 1.010 992 R CA -0.763 55.343 56.100 0.011 0.000 0.896 992 R CB 1.445 31.724 30.300 -0.035 0.000 1.211 992 R HN 0.548 nan 8.270 nan 0.000 0.456 993 D N 0.889 121.307 120.400 0.030 0.000 2.531 993 D HA 0.161 4.801 4.640 0.001 0.000 0.239 993 D C -0.484 175.836 176.300 0.032 0.000 1.144 993 D CA 1.073 55.097 54.000 0.040 0.000 0.869 993 D CB 0.606 41.418 40.800 0.020 0.000 1.160 993 D HN 0.317 nan 8.370 nan 0.000 0.484 994 S N 1.081 116.810 115.700 0.049 0.000 2.599 994 S HA 0.574 5.045 4.470 0.001 0.000 0.287 994 S C -0.313 174.259 174.600 -0.046 0.000 1.105 994 S CA -0.872 57.318 58.200 -0.016 0.000 0.899 994 S CB 1.298 64.460 63.200 -0.065 0.000 1.100 994 S HN 0.234 nan 8.310 nan 0.000 0.482 995 L N 1.998 123.166 121.223 -0.093 0.000 2.289 995 L HA 0.576 4.917 4.340 0.001 0.000 0.285 995 L C 0.065 176.814 176.870 -0.202 0.000 1.049 995 L CA -0.387 54.388 54.840 -0.108 0.000 0.804 995 L CB 1.023 43.035 42.059 -0.078 0.000 1.195 995 L HN 0.416 nan 8.230 nan 0.000 0.428 996 K N 3.706 123.986 120.400 -0.199 0.000 2.324 996 K HA 0.497 4.818 4.320 0.001 0.000 0.253 996 K C -1.362 175.110 176.600 -0.213 0.000 0.932 996 K CA -0.799 55.324 56.287 -0.273 0.000 0.799 996 K CB 2.156 34.475 32.500 -0.301 0.000 1.154 996 K HN 0.475 nan 8.250 nan 0.000 0.425 997 K N 4.718 124.978 120.400 -0.232 0.000 2.507 997 K HA 0.365 4.686 4.320 0.001 0.000 0.251 997 K C -1.503 174.939 176.600 -0.263 0.000 0.943 997 K CA -0.649 55.508 56.287 -0.217 0.000 0.794 997 K CB 1.412 33.818 32.500 -0.158 0.000 1.188 997 K HN 0.638 nan 8.250 nan 0.000 0.428 998 I N 3.267 123.626 120.570 -0.352 0.000 2.362 998 I HA 0.328 4.499 4.170 0.001 0.000 0.289 998 I C -1.071 174.880 176.117 -0.278 0.000 0.994 998 I CA -0.144 60.902 61.300 -0.422 0.000 1.158 998 I CB 1.057 38.629 38.000 -0.713 0.000 1.315 998 I HN 0.688 nan 8.210 nan 0.000 0.451 999 E N 6.539 126.714 120.200 -0.041 0.000 2.299 999 E HA 0.502 4.852 4.350 0.001 0.000 0.265 999 E C -1.057 175.786 176.600 0.405 0.000 0.911 999 E CA -0.969 55.531 56.400 0.166 0.000 0.789 999 E CB 2.755 32.541 29.700 0.142 0.000 1.246 999 E HN 0.534 nan 8.360 nan 0.000 0.427 1000 I N 2.295 123.118 120.570 0.422 0.000 2.312 1000 I HA 0.028 4.199 4.170 0.001 0.000 0.291 1000 I C 0.700 177.059 176.117 0.404 0.000 1.031 1000 I CA -0.215 61.369 61.300 0.473 0.000 1.293 1000 I CB 0.565 38.765 38.000 0.333 0.000 1.403 1000 I HN 0.611 nan 8.210 nan 0.000 0.484 1001 W N 7.664 129.133 121.300 0.281 0.000 2.488 1001 W HA 0.035 4.695 4.660 0.001 0.000 0.304 1001 W C 0.456 177.044 176.519 0.115 0.000 1.175 1001 W CA 0.820 58.288 57.345 0.204 0.000 1.365 1001 W CB 0.529 30.154 29.460 0.276 0.000 1.131 1001 W HN 0.446 nan 8.180 nan 0.000 0.520 1002 K N 0.016 120.528 120.400 0.186 0.000 2.532 1002 K HA 0.484 4.805 4.320 0.001 0.000 0.265 1002 K C -1.637 174.974 176.600 0.017 0.000 0.948 1002 K CA -0.751 55.527 56.287 -0.015 0.000 0.842 1002 K CB 1.714 34.136 32.500 -0.131 0.000 1.392 1002 K HN -0.026 nan 8.250 nan 0.000 0.436 1003 L N 2.602 123.839 121.223 0.024 0.000 2.322 1003 L HA 0.529 4.870 4.340 0.001 0.000 0.279 1003 L C -2.018 174.878 176.870 0.043 0.000 1.036 1003 L CA -2.224 52.670 54.840 0.090 0.000 0.807 1003 L CB 1.830 43.981 42.059 0.154 0.000 1.226 1003 L HN 0.662 nan 8.230 nan 0.000 0.433 1004 P HA 0.180 nan 4.420 nan 0.000 0.274 1004 P C -2.359 175.062 177.300 0.201 0.000 1.246 1004 P CA -1.415 61.719 63.100 0.057 0.000 0.795 1004 P CB 0.320 32.053 31.700 0.056 0.000 1.006 1005 P HA -0.044 nan 4.420 nan 0.000 0.219 1005 P C 0.235 177.673 177.300 0.231 0.000 1.150 1005 P CA 1.056 64.239 63.100 0.138 0.000 0.814 1005 P CB 0.223 31.941 31.700 0.029 0.000 0.787 1006 V N 1.914 121.915 119.914 0.145 0.000 2.293 1006 V HA 0.248 4.369 4.120 0.001 0.000 0.275 1006 V C -0.068 176.228 176.094 0.337 0.000 1.021 1006 V CA -0.815 61.617 62.300 0.220 0.000 0.815 1006 V CB 1.272 33.031 31.823 -0.107 0.000 1.025 1006 V HN -0.107 nan 8.190 nan 0.000 0.448 1007 L N 6.652 128.105 121.223 0.384 0.000 2.272 1007 L HA 0.643 4.983 4.340 0.001 0.000 0.289 1007 L C -0.821 176.151 176.870 0.170 0.000 1.032 1007 L CA -0.101 54.871 54.840 0.220 0.000 0.810 1007 L CB 1.243 43.253 42.059 -0.082 0.000 1.205 1007 L HN 0.438 nan 8.230 nan 0.000 0.422 1008 L N 6.405 127.696 121.223 0.113 0.000 2.272 1008 L HA 0.496 4.836 4.340 0.001 0.000 0.289 1008 L C -0.544 176.259 176.870 -0.112 0.000 1.032 1008 L CA -0.123 54.620 54.840 -0.160 0.000 0.810 1008 L CB 1.721 43.650 42.059 -0.217 0.000 1.205 1008 L HN 0.339 nan 8.230 nan 0.000 0.422 1009 V N 3.393 123.182 119.914 -0.209 0.000 2.304 1009 V HA 0.275 4.396 4.120 0.001 0.000 0.278 1009 V C 0.075 176.047 176.094 -0.203 0.000 1.018 1009 V CA -0.759 61.443 62.300 -0.163 0.000 0.814 1009 V CB 0.812 32.553 31.823 -0.137 0.000 1.021 1009 V HN 0.706 nan 8.190 nan 0.000 0.440 1010 H N 6.051 124.978 119.070 -0.238 0.000 2.562 1010 H HA 0.574 5.131 4.556 0.002 0.000 0.352 1010 H C -1.306 173.854 175.328 -0.280 0.000 1.125 1010 H CA -0.618 55.232 56.048 -0.329 0.000 1.379 1010 H CB 1.405 31.017 29.762 -0.251 0.000 1.464 1010 H HN 0.487 nan 8.280 nan 0.000 0.563 1011 L N 4.882 125.547 121.223 -0.930 0.000 2.325 1011 L HA 0.258 4.598 4.340 0.001 0.000 0.281 1011 L C 0.125 176.534 176.870 -0.768 0.000 1.004 1011 L CA -0.794 53.652 54.840 -0.656 0.000 0.823 1011 L CB 1.699 43.554 42.059 -0.340 0.000 1.236 1011 L HN 0.539 nan 8.230 nan 0.000 0.415 1012 K N 3.325 123.431 120.400 -0.491 0.000 2.054 1012 K HA 0.129 4.449 4.320 0.001 0.000 0.242 1012 K C 0.856 177.398 176.600 -0.096 0.000 1.157 1012 K CA 0.098 56.252 56.287 -0.221 0.000 1.079 1012 K CB 0.169 32.636 32.500 -0.054 0.000 1.331 1012 K HN 0.454 nan 8.250 nan 0.000 0.317 1013 R N 0.805 121.237 120.500 -0.114 0.000 2.156 1013 R HA 0.094 4.435 4.340 0.001 0.000 0.207 1013 R C -0.010 176.178 176.300 -0.187 0.000 1.040 1013 R CA 0.352 56.322 56.100 -0.217 0.000 1.013 1013 R CB 0.204 30.263 30.300 -0.403 0.000 0.931 1013 R HN 0.203 nan 8.270 nan 0.000 0.465 1014 F N 1.130 121.153 119.950 0.122 0.000 2.384 1014 F HA 0.245 4.772 4.527 0.001 0.000 0.338 1014 F C 0.860 176.726 175.800 0.110 0.000 1.103 1014 F CA -0.517 57.536 58.000 0.089 0.000 1.157 1014 F CB 1.348 40.394 39.000 0.076 0.000 1.167 1014 F HN -0.059 nan 8.300 nan 0.000 0.529 1015 S N 1.502 117.402 115.700 0.333 0.000 2.672 1015 S HA 0.644 5.115 4.470 0.001 0.000 0.271 1015 S C -2.084 172.694 174.600 0.296 0.000 1.171 1015 S CA -0.874 57.478 58.200 0.253 0.000 0.817 1015 S CB 1.866 65.171 63.200 0.174 0.000 1.150 1015 S HN 0.534 nan 8.310 nan 0.000 0.478 1016 Y N 1.776 122.137 120.300 0.100 0.000 2.315 1016 Y HA 0.414 4.965 4.550 0.002 0.000 0.324 1016 Y C -0.108 175.830 175.900 0.063 0.000 1.062 1016 Y CA -0.924 57.225 58.100 0.082 0.000 1.159 1016 Y CB 1.511 40.003 38.460 0.052 0.000 1.145 1016 Y HN 0.903 nan 8.280 nan 0.000 0.442 1017 D N 2.401 122.632 120.400 -0.281 0.000 2.336 1017 D HA 0.219 4.860 4.640 0.001 0.000 0.229 1017 D C 1.582 177.678 176.300 -0.339 0.000 1.061 1017 D CA 0.964 54.836 54.000 -0.213 0.000 0.875 1017 D CB 0.234 40.977 40.800 -0.094 0.000 0.904 1017 D HN 0.920 nan 8.370 nan 0.000 0.525 1018 G N 0.217 108.598 108.800 -0.698 0.000 2.313 1018 G HA2 -0.324 3.636 3.960 0.001 0.000 0.215 1018 G HA3 -0.324 3.636 3.960 0.001 0.000 0.215 1018 G C 1.243 175.771 174.900 -0.621 0.000 1.023 1018 G CA 0.160 44.972 45.100 -0.480 0.000 0.626 1018 G HN 0.458 nan 8.290 nan 0.000 0.503 1019 R N -1.193 118.846 120.500 -0.768 0.000 2.302 1019 R HA 0.375 4.715 4.340 0.001 0.000 0.187 1019 R C 0.030 175.832 176.300 -0.831 0.000 0.904 1019 R CA 0.123 55.771 56.100 -0.753 0.000 1.105 1019 R CB 0.500 30.357 30.300 -0.739 0.000 1.239 1019 R HN 0.346 nan 8.270 nan 0.000 0.620 1020 W N 1.601 122.715 121.300 -0.309 0.000 2.706 1020 W HA 0.468 5.129 4.660 0.001 0.000 0.346 1020 W C -0.511 176.006 176.519 -0.003 0.000 1.071 1020 W CA -0.992 56.315 57.345 -0.062 0.000 1.206 1020 W CB 1.162 30.608 29.460 -0.023 0.000 1.413 1020 W HN -0.296 nan 8.180 nan 0.000 0.542 1021 K N 2.315 123.011 120.400 0.493 0.000 2.249 1021 K HA 0.251 4.572 4.320 0.001 0.000 0.280 1021 K C -0.165 176.602 176.600 0.278 0.000 1.033 1021 K CA -0.476 56.050 56.287 0.398 0.000 0.946 1021 K CB 0.746 33.427 32.500 0.302 0.000 1.005 1021 K HN 0.259 nan 8.250 nan 0.000 0.469 1022 Q N 2.019 121.969 119.800 0.251 0.000 2.394 1022 Q HA 0.332 4.672 4.340 0.001 0.000 0.273 1022 Q C -1.062 175.082 176.000 0.241 0.000 1.089 1022 Q CA -0.732 55.191 55.803 0.199 0.000 0.812 1022 Q CB 2.708 31.530 28.738 0.141 0.000 1.353 1022 Q HN 0.420 nan 8.270 nan 0.000 0.438 1023 K N 2.200 122.708 120.400 0.181 0.000 2.376 1023 K HA 0.439 4.760 4.320 0.001 0.000 0.257 1023 K C -0.846 175.762 176.600 0.014 0.000 0.939 1023 K CA -0.538 55.813 56.287 0.107 0.000 0.809 1023 K CB 1.146 33.729 32.500 0.137 0.000 1.121 1023 K HN 0.578 nan 8.250 nan 0.000 0.425 1024 L N 4.676 125.873 121.223 -0.043 0.000 2.361 1024 L HA 0.117 4.458 4.340 0.001 0.000 0.278 1024 L C 0.871 177.705 176.870 -0.061 0.000 1.113 1024 L CA 0.263 55.080 54.840 -0.039 0.000 0.849 1024 L CB 0.856 42.891 42.059 -0.039 0.000 1.155 1024 L HN 0.635 nan 8.230 nan 0.000 0.452 1025 Q N 1.742 121.526 119.800 -0.027 0.000 2.201 1025 Q HA 0.128 4.468 4.340 0.001 0.000 0.236 1025 Q C -0.144 175.849 176.000 -0.011 0.000 0.857 1025 Q CA -0.271 55.518 55.803 -0.023 0.000 1.025 1025 Q CB 0.347 29.084 28.738 -0.001 0.000 1.124 1025 Q HN 0.654 nan 8.270 nan 0.000 0.473 1026 T N 1.284 115.830 114.554 -0.014 0.000 2.866 1026 T HA -0.068 4.283 4.350 0.001 0.000 0.293 1026 T C 0.454 175.160 174.700 0.009 0.000 1.005 1026 T CA 0.426 62.524 62.100 -0.003 0.000 1.162 1026 T CB 0.763 69.626 68.868 -0.007 0.000 0.968 1026 T HN 0.063 nan 8.240 nan 0.000 0.530 1027 S N 3.811 119.520 115.700 0.014 0.000 2.700 1027 S HA 0.241 4.711 4.470 0.001 0.000 0.321 1027 S C 0.103 174.723 174.600 0.033 0.000 1.161 1027 S CA -0.855 57.359 58.200 0.023 0.000 1.078 1027 S CB -0.500 62.706 63.200 0.009 0.000 1.302 1027 S HN 0.482 nan 8.310 nan 0.000 0.540 1028 V N 5.389 125.346 119.914 0.071 0.000 2.432 1028 V HA 0.227 4.347 4.120 0.001 0.000 0.271 1028 V C 0.405 176.585 176.094 0.144 0.000 1.046 1028 V CA -0.844 61.520 62.300 0.106 0.000 0.945 1028 V CB 1.231 33.129 31.823 0.123 0.000 0.992 1028 V HN 0.701 nan 8.190 nan 0.000 0.471 1029 D N 5.534 125.973 120.400 0.065 0.000 2.316 1029 D HA 0.385 5.026 4.640 0.001 0.000 0.245 1029 D C -0.631 175.714 176.300 0.075 0.000 1.171 1029 D CA -0.199 53.785 54.000 -0.027 0.000 0.856 1029 D CB 0.512 41.286 40.800 -0.042 0.000 1.090 1029 D HN 0.343 nan 8.370 nan 0.000 0.476 1030 F N 2.316 122.286 119.950 0.033 0.000 2.563 1030 F HA 0.753 5.281 4.527 0.001 0.000 0.316 1030 F C -2.723 173.140 175.800 0.106 0.000 1.076 1030 F CA -2.537 55.511 58.000 0.080 0.000 0.921 1030 F CB 1.150 40.225 39.000 0.126 0.000 1.209 1030 F HN 0.014 nan 8.300 nan 0.000 0.462 1031 P HA 0.264 nan 4.420 nan 0.000 0.284 1031 P C -0.099 177.432 177.300 0.385 0.000 1.258 1031 P CA -0.472 62.757 63.100 0.215 0.000 0.824 1031 P CB 2.252 34.065 31.700 0.189 0.000 1.038 1032 L N 0.285 121.656 121.223 0.248 0.000 2.270 1032 L HA 0.148 4.489 4.340 0.001 0.000 0.210 1032 L C 1.068 178.156 176.870 0.363 0.000 1.104 1032 L CA 1.615 56.640 54.840 0.309 0.000 0.804 1032 L CB -0.552 41.623 42.059 0.193 0.000 0.937 1032 L HN 0.465 nan 8.230 nan 0.000 0.450 1033 E N -1.181 119.190 120.200 0.285 0.000 2.317 1033 E HA 0.310 4.661 4.350 0.001 0.000 0.270 1033 E C -0.535 176.192 176.600 0.211 0.000 0.885 1033 E CA -0.668 55.883 56.400 0.251 0.000 0.760 1033 E CB 1.237 31.049 29.700 0.186 0.000 1.227 1033 E HN 0.010 nan 8.360 nan 0.000 0.434 1034 N N 0.798 119.613 118.700 0.193 0.000 2.740 1034 N HA -0.227 4.514 4.740 0.001 0.000 0.248 1034 N C -0.762 174.828 175.510 0.134 0.000 1.062 1034 N CA -0.031 53.103 53.050 0.140 0.000 0.704 1034 N CB -0.909 37.640 38.487 0.103 0.000 0.968 1034 N HN 0.253 nan 8.380 nan 0.000 0.547 1035 L N 0.914 122.232 121.223 0.157 0.000 2.456 1035 L HA 0.203 4.544 4.340 0.001 0.000 0.277 1035 L C -0.033 176.907 176.870 0.117 0.000 1.124 1035 L CA 0.208 55.099 54.840 0.085 0.000 0.880 1035 L CB 0.459 42.465 42.059 -0.087 0.000 1.192 1035 L HN 0.089 nan 8.230 nan 0.000 0.463 1036 D N 5.039 125.503 120.400 0.106 0.000 2.412 1036 D HA 0.186 4.827 4.640 0.001 0.000 0.224 1036 D C 0.336 176.741 176.300 0.174 0.000 1.093 1036 D CA -0.065 54.012 54.000 0.129 0.000 0.850 1036 D CB 0.718 41.578 40.800 0.100 0.000 1.046 1036 D HN 0.651 nan 8.370 nan 0.000 0.507 1037 L N 2.900 124.240 121.223 0.195 0.000 2.700 1037 L HA 0.038 4.379 4.340 0.001 0.000 0.234 1037 L C 2.149 179.172 176.870 0.256 0.000 1.156 1037 L CA -0.069 54.928 54.840 0.262 0.000 0.946 1037 L CB 0.025 42.149 42.059 0.109 0.000 1.216 1037 L HN 0.344 nan 8.230 nan 0.000 0.493 1038 S N 0.287 116.072 115.700 0.141 0.000 2.383 1038 S HA -0.281 4.189 4.470 0.001 0.000 0.229 1038 S C 1.688 176.265 174.600 -0.038 0.000 1.030 1038 S CA 1.351 59.579 58.200 0.046 0.000 1.002 1038 S CB -0.290 62.920 63.200 0.017 0.000 0.829 1038 S HN 0.722 nan 8.310 nan 0.000 0.467 1039 Q N -0.691 119.016 119.800 -0.156 0.000 2.322 1039 Q HA 0.140 4.481 4.340 0.001 0.000 0.203 1039 Q C 0.170 175.788 176.000 -0.636 0.000 0.923 1039 Q CA 0.176 55.744 55.803 -0.393 0.000 0.949 1039 Q CB -0.377 28.097 28.738 -0.441 0.000 1.039 1039 Q HN 0.765 nan 8.270 nan 0.000 0.496 1040 Y N -0.629 119.676 120.300 0.008 0.000 2.500 1040 Y HA 0.351 4.902 4.550 0.002 0.000 0.246 1040 Y C 0.002 175.922 175.900 0.034 0.000 1.146 1040 Y CA -0.544 57.570 58.100 0.022 0.000 1.230 1040 Y CB 1.405 39.870 38.460 0.009 0.000 1.214 1040 Y HN -0.086 nan 8.280 nan 0.000 0.526 1041 V N 2.533 122.497 119.914 0.085 0.000 2.495 1041 V HA 0.205 4.326 4.120 0.001 0.000 0.298 1041 V C 0.787 176.845 176.094 -0.060 0.000 1.031 1041 V CA -0.686 61.633 62.300 0.032 0.000 0.871 1041 V CB 1.694 33.520 31.823 0.005 0.000 0.988 1041 V HN 0.316 nan 8.190 nan 0.000 0.432 1042 I N 1.229 121.741 120.570 -0.097 0.000 4.057 1042 I HA 0.519 4.690 4.170 0.001 0.000 0.334 1042 I C 1.111 176.904 176.117 -0.539 0.000 1.308 1042 I CA 0.196 61.399 61.300 -0.161 0.000 1.125 1042 I CB 0.140 38.154 38.000 0.025 0.000 1.034 1042 I HN 0.568 nan 8.210 nan 0.000 0.401 1043 G N 1.763 109.985 108.800 -0.963 0.000 2.494 1043 G HA2 0.438 4.398 3.960 0.001 0.000 0.270 1043 G HA3 0.438 4.398 3.960 0.001 0.000 0.270 1043 G C -2.563 172.011 174.900 -0.543 0.000 1.423 1043 G CA -1.027 43.138 45.100 -1.559 0.000 1.055 1043 G HN 0.073 nan 8.290 nan 0.000 0.536 1044 P HA 0.190 nan 4.420 nan 0.000 0.269 1044 P C 0.026 177.239 177.300 -0.145 0.000 1.215 1044 P CA -0.066 62.950 63.100 -0.140 0.000 0.780 1044 P CB 0.639 32.277 31.700 -0.103 0.000 0.898 1045 K N 1.418 121.759 120.400 -0.098 0.000 2.387 1045 K HA 0.136 4.456 4.320 0.001 0.000 0.203 1045 K C 0.797 177.361 176.600 -0.060 0.000 1.030 1045 K CA 0.173 56.416 56.287 -0.073 0.000 1.099 1045 K CB -0.277 32.190 32.500 -0.055 0.000 0.863 1045 K HN 0.387 nan 8.250 nan 0.000 0.529 1046 N N 1.598 120.257 118.700 -0.067 0.000 2.149 1046 N HA -0.179 4.562 4.740 0.001 0.000 0.188 1046 N C 1.176 176.656 175.510 -0.050 0.000 1.019 1046 N CA 1.129 54.145 53.050 -0.057 0.000 0.857 1046 N CB -0.094 38.356 38.487 -0.062 0.000 0.997 1046 N HN 0.052 nan 8.380 nan 0.000 0.426 1047 N N 0.029 118.697 118.700 -0.054 0.000 2.321 1047 N HA 0.131 4.872 4.740 0.001 0.000 0.242 1047 N C -1.386 174.096 175.510 -0.045 0.000 1.141 1047 N CA -0.254 52.767 53.050 -0.049 0.000 0.864 1047 N CB 0.179 38.634 38.487 -0.052 0.000 1.100 1047 N HN 0.081 nan 8.380 nan 0.000 0.510 1048 L N 1.174 122.374 121.223 -0.039 0.000 2.298 1048 L HA 0.487 4.828 4.340 0.001 0.000 0.284 1048 L C -0.478 176.369 176.870 -0.037 0.000 1.013 1048 L CA -0.320 54.508 54.840 -0.020 0.000 0.824 1048 L CB 0.611 42.674 42.059 0.007 0.000 1.221 1048 L HN 0.034 nan 8.230 nan 0.000 0.418 1049 K N 3.480 123.824 120.400 -0.093 0.000 2.279 1049 K HA 0.603 4.923 4.320 0.001 0.000 0.238 1049 K C -0.856 175.638 176.600 -0.178 0.000 1.084 1049 K CA -1.190 55.027 56.287 -0.116 0.000 0.885 1049 K CB 1.367 33.792 32.500 -0.126 0.000 1.319 1049 K HN 0.264 nan 8.250 nan 0.000 0.494 1050 K N 0.428 120.755 120.400 -0.121 0.000 2.126 1050 K HA 0.227 4.548 4.320 0.001 0.000 0.257 1050 K C -0.984 175.524 176.600 -0.153 0.000 1.007 1050 K CA -0.268 55.993 56.287 -0.042 0.000 0.928 1050 K CB 0.357 32.880 32.500 0.037 0.000 1.013 1050 K HN 0.349 nan 8.250 nan 0.000 0.473 1051 Y N 0.709 121.050 120.300 0.068 0.000 2.377 1051 Y HA 0.281 4.831 4.550 0.001 0.000 0.339 1051 Y C 0.115 176.190 175.900 0.291 0.000 1.011 1051 Y CA -0.866 57.323 58.100 0.149 0.000 1.093 1051 Y CB 1.536 40.008 38.460 0.020 0.000 1.201 1051 Y HN 0.495 nan 8.280 nan 0.000 0.455 1052 N N 2.160 121.179 118.700 0.531 0.000 2.319 1052 N HA 0.324 5.065 4.740 0.001 0.000 0.305 1052 N C -1.415 174.455 175.510 0.598 0.000 1.103 1052 N CA -0.813 52.550 53.050 0.522 0.000 0.815 1052 N CB 2.258 40.948 38.487 0.338 0.000 1.288 1052 N HN 0.485 nan 8.380 nan 0.000 0.493 1053 L N 2.098 123.580 121.223 0.432 0.000 2.380 1053 L HA 0.251 4.592 4.340 0.001 0.000 0.273 1053 L C 0.417 177.507 176.870 0.367 0.000 1.138 1053 L CA 0.321 55.238 54.840 0.128 0.000 0.832 1053 L CB -0.022 42.121 42.059 0.140 0.000 1.124 1053 L HN 0.669 nan 8.230 nan 0.000 0.454 1054 F N 0.256 120.319 119.950 0.189 0.000 2.831 1054 F HA 0.569 5.096 4.527 -0.000 0.000 0.334 1054 F C 0.211 176.010 175.800 -0.002 0.000 1.071 1054 F CA -0.407 57.601 58.000 0.014 0.000 1.172 1054 F CB 0.109 39.120 39.000 0.018 0.000 1.054 1054 F HN 0.332 nan 8.300 nan 0.000 0.572 1055 S N 0.285 115.803 115.700 -0.304 0.000 2.547 1055 S HA 0.725 5.196 4.470 0.001 0.000 0.270 1055 S C -1.392 173.237 174.600 0.049 0.000 1.150 1055 S CA -0.694 57.441 58.200 -0.109 0.000 0.850 1055 S CB 2.413 65.290 63.200 -0.540 0.000 1.118 1055 S HN 0.012 nan 8.310 nan 0.000 0.461 1056 V N 1.502 121.517 119.914 0.169 0.000 2.638 1056 V HA 0.646 4.767 4.120 0.001 0.000 0.306 1056 V C -0.243 175.894 176.094 0.071 0.000 1.052 1056 V CA -0.715 61.656 62.300 0.119 0.000 0.885 1056 V CB 1.945 33.829 31.823 0.102 0.000 0.999 1056 V HN 0.780 nan 8.190 nan 0.000 0.424 1057 S N 4.236 120.026 115.700 0.149 0.000 2.422 1057 S HA 0.469 4.940 4.470 0.001 0.000 0.298 1057 S C -0.258 174.428 174.600 0.145 0.000 1.118 1057 S CA -0.646 57.658 58.200 0.173 0.000 1.083 1057 S CB -0.033 63.365 63.200 0.329 0.000 0.971 1057 S HN 0.768 nan 8.310 nan 0.000 0.478 1058 N N 3.206 121.919 118.700 0.022 0.000 2.466 1058 N HA 0.327 5.068 4.740 0.001 0.000 0.294 1058 N C -0.919 174.512 175.510 -0.131 0.000 1.129 1058 N CA -0.477 52.488 53.050 -0.141 0.000 0.931 1058 N CB 1.156 39.418 38.487 -0.374 0.000 1.193 1058 N HN 0.721 nan 8.380 nan 0.000 0.500 1059 H N 0.894 119.655 119.070 -0.515 0.000 2.717 1059 H HA 0.362 4.918 4.556 0.001 0.000 0.366 1059 H C -1.393 173.484 175.328 -0.751 0.000 1.132 1059 H CA -0.318 55.360 56.048 -0.617 0.000 1.180 1059 H CB 1.142 30.511 29.762 -0.655 0.000 1.678 1059 H HN 0.488 nan 8.280 nan 0.000 0.537 1060 Y N 1.759 121.642 120.300 -0.695 0.000 2.442 1060 Y HA 0.465 5.015 4.550 0.000 0.000 0.344 1060 Y C 0.914 176.582 175.900 -0.386 0.000 0.976 1060 Y CA 0.410 58.310 58.100 -0.333 0.000 1.040 1060 Y CB 2.081 40.447 38.460 -0.157 0.000 1.228 1060 Y HN 1.058 nan 8.280 nan 0.000 0.451 1061 G N 0.887 109.706 108.800 0.033 0.000 2.568 1061 G HA2 0.151 4.112 3.960 0.001 0.000 0.222 1061 G HA3 0.151 4.112 3.960 0.001 0.000 0.222 1061 G C -0.002 175.023 174.900 0.209 0.000 1.321 1061 G CA -0.495 44.649 45.100 0.073 0.000 0.893 1061 G HN 1.140 nan 8.290 nan 0.000 0.569 1062 G N -1.843 107.077 108.800 0.200 0.000 2.531 1062 G HA2 0.665 4.626 3.960 0.001 0.000 0.313 1062 G HA3 0.665 4.626 3.960 0.001 0.000 0.313 1062 G C 1.062 176.117 174.900 0.259 0.000 1.238 1062 G CA 0.364 45.616 45.100 0.253 0.000 0.994 1062 G HN 1.364 nan 8.290 nan 0.000 0.493 1063 L N -0.482 120.770 121.223 0.049 0.000 2.005 1063 L HA 0.025 4.366 4.340 0.001 0.000 0.207 1063 L C 2.206 179.050 176.870 -0.043 0.000 1.072 1063 L CA 2.030 56.732 54.840 -0.229 0.000 0.744 1063 L CB -0.542 41.142 42.059 -0.625 0.000 0.895 1063 L HN 0.484 nan 8.230 nan 0.000 0.433 1064 D N -0.536 119.862 120.400 -0.003 0.000 2.144 1064 D HA -0.074 4.567 4.640 0.001 0.000 0.199 1064 D C 1.621 177.958 176.300 0.062 0.000 0.984 1064 D CA 1.579 55.597 54.000 0.029 0.000 0.834 1064 D CB -0.105 40.726 40.800 0.051 0.000 0.955 1064 D HN 0.500 nan 8.370 nan 0.000 0.465 1065 G N -0.603 108.240 108.800 0.071 0.000 3.969 1065 G HA2 0.421 4.382 3.960 0.001 0.000 0.291 1065 G HA3 0.421 4.382 3.960 0.001 0.000 0.291 1065 G C 0.603 175.547 174.900 0.073 0.000 1.016 1065 G CA 0.132 45.275 45.100 0.072 0.000 0.819 1065 G HN 0.314 nan 8.290 nan 0.000 0.493 1066 G N -0.405 108.449 108.800 0.089 0.000 2.510 1066 G HA2 0.505 4.466 3.960 0.001 0.000 0.280 1066 G HA3 0.505 4.466 3.960 0.001 0.000 0.280 1066 G C -0.962 173.947 174.900 0.014 0.000 1.386 1066 G CA -0.564 44.535 45.100 -0.002 0.000 1.047 1066 G HN 0.346 nan 8.290 nan 0.000 0.527 1067 H N -2.371 116.478 119.070 -0.368 0.000 2.974 1067 H HA 0.540 5.096 4.556 -0.000 0.000 0.366 1067 H C -1.842 173.352 175.328 -0.223 0.000 1.155 1067 H CA -0.879 55.086 56.048 -0.138 0.000 1.186 1067 H CB 1.219 30.968 29.762 -0.021 0.000 1.799 1067 H HN 0.391 nan 8.280 nan 0.000 0.541 1068 Y N 2.038 122.082 120.300 -0.427 0.000 2.420 1068 Y HA 0.514 5.066 4.550 0.003 0.000 0.334 1068 Y C 0.775 176.418 175.900 -0.428 0.000 1.094 1068 Y CA -0.183 57.764 58.100 -0.256 0.000 1.126 1068 Y CB 2.152 40.610 38.460 -0.004 0.000 1.217 1068 Y HN 0.763 nan 8.280 nan 0.000 0.462 1069 T N -0.818 113.751 114.554 0.025 0.000 2.831 1069 T HA 0.941 5.291 4.350 0.001 0.000 0.287 1069 T C -1.019 173.719 174.700 0.064 0.000 1.070 1069 T CA -1.034 61.100 62.100 0.057 0.000 1.010 1069 T CB 1.766 70.715 68.868 0.135 0.000 1.264 1069 T HN 0.814 nan 8.240 nan 0.000 0.532 1070 A N 0.690 123.588 122.820 0.131 0.000 2.414 1070 A HA 0.725 5.046 4.320 0.001 0.000 0.306 1070 A C -1.816 176.014 177.584 0.410 0.000 1.054 1070 A CA -0.806 51.319 52.037 0.146 0.000 0.724 1070 A CB 1.015 20.068 19.000 0.089 0.000 1.267 1070 A HN 0.707 nan 8.150 nan 0.000 0.418 1071 Y N 0.166 120.661 120.300 0.325 0.000 2.335 1071 Y HA 0.568 5.118 4.550 0.000 0.000 0.338 1071 Y C 0.051 176.307 175.900 0.594 0.000 0.977 1071 Y CA -1.815 56.569 58.100 0.473 0.000 1.114 1071 Y CB 1.548 40.227 38.460 0.365 0.000 1.182 1071 Y HN 0.717 nan 8.280 nan 0.000 0.463 1072 C N 2.726 122.489 119.300 0.772 0.000 2.547 1072 C HA 0.418 4.879 4.460 0.001 0.000 0.313 1072 C C -0.013 174.937 174.990 -0.068 0.000 1.191 1072 C CA -1.717 57.489 59.018 0.314 0.000 1.474 1072 C CB 1.717 29.562 27.740 0.175 0.000 2.081 1072 C HN 0.792 nan 8.230 nan 0.000 0.476 1073 K N 2.835 122.788 120.400 -0.746 0.000 2.310 1073 K HA 0.093 4.413 4.320 0.001 0.000 0.290 1073 K C 0.276 176.745 176.600 -0.217 0.000 1.077 1073 K CA 0.119 55.879 56.287 -0.877 0.000 0.922 1073 K CB 0.236 32.099 32.500 -1.061 0.000 1.057 1073 K HN 0.767 nan 8.250 nan 0.000 0.479 1074 N N 3.798 122.498 118.700 0.001 0.000 2.431 1074 N HA -0.011 4.730 4.740 0.001 0.000 0.265 1074 N C 0.495 176.020 175.510 0.025 0.000 1.184 1074 N CA 0.008 53.099 53.050 0.068 0.000 0.943 1074 N CB 1.273 39.882 38.487 0.205 0.000 1.080 1074 N HN 0.727 nan 8.380 nan 0.000 0.477 1075 A N 4.402 127.241 122.820 0.032 0.000 1.898 1075 A HA -0.062 4.259 4.320 0.001 0.000 0.216 1075 A C 2.133 179.752 177.584 0.060 0.000 1.181 1075 A CA 1.585 53.647 52.037 0.040 0.000 0.620 1075 A CB -0.630 18.409 19.000 0.064 0.000 0.819 1075 A HN 0.785 nan 8.150 nan 0.000 0.442 1076 A N -0.152 122.716 122.820 0.081 0.000 1.908 1076 A HA -0.166 4.155 4.320 0.001 0.000 0.218 1076 A C 2.224 179.848 177.584 0.066 0.000 1.181 1076 A CA 1.681 53.763 52.037 0.076 0.000 0.627 1076 A CB -0.362 18.685 19.000 0.077 0.000 0.818 1076 A HN 0.526 nan 8.150 nan 0.000 0.445 1077 R N -1.672 118.877 120.500 0.081 0.000 2.280 1077 R HA 0.078 4.419 4.340 0.001 0.000 0.195 1077 R C -0.165 176.185 176.300 0.084 0.000 0.935 1077 R CA 0.175 56.337 56.100 0.103 0.000 1.033 1077 R CB 0.259 30.670 30.300 0.184 0.000 0.964 1077 R HN 0.392 nan 8.270 nan 0.000 0.489 1078 Q N 0.931 120.766 119.800 0.059 0.000 2.435 1078 Q HA -0.208 4.133 4.340 0.001 0.000 0.312 1078 Q C -0.842 175.172 176.000 0.022 0.000 1.333 1078 Q CA 1.353 57.172 55.803 0.028 0.000 0.883 1078 Q CB -1.369 27.393 28.738 0.041 0.000 1.170 1078 Q HN 0.608 nan 8.270 nan 0.000 0.443 1079 R N -2.580 117.921 120.500 0.001 0.000 2.781 1079 R HA 0.647 4.987 4.340 0.001 0.000 0.269 1079 R C -1.134 175.069 176.300 -0.161 0.000 1.025 1079 R CA -1.006 55.065 56.100 -0.048 0.000 0.914 1079 R CB 0.736 30.981 30.300 -0.091 0.000 1.236 1079 R HN -0.027 nan 8.270 nan 0.000 0.465 1080 W N 0.724 121.876 121.300 -0.246 0.000 2.376 1080 W HA 0.527 5.188 4.660 0.001 0.000 0.322 1080 W C -0.672 175.544 176.519 -0.506 0.000 1.160 1080 W CA -0.086 57.151 57.345 -0.180 0.000 1.218 1080 W CB 1.000 30.383 29.460 -0.127 0.000 1.205 1080 W HN 0.317 nan 8.180 nan 0.000 0.559 1081 F N 1.667 121.775 119.950 0.263 0.000 2.563 1081 F HA 0.361 4.891 4.527 0.005 0.000 0.316 1081 F C 0.084 175.945 175.800 0.101 0.000 1.076 1081 F CA -1.495 56.533 58.000 0.046 0.000 0.921 1081 F CB 1.792 40.703 39.000 -0.147 0.000 1.209 1081 F HN 0.048 nan 8.300 nan 0.000 0.462 1082 K N 2.581 123.038 120.400 0.096 0.000 2.211 1082 K HA 0.513 4.834 4.320 0.001 0.000 0.275 1082 K C -1.784 174.769 176.600 -0.078 0.000 1.024 1082 K CA -0.299 56.114 56.287 0.210 0.000 0.887 1082 K CB 0.577 33.176 32.500 0.165 0.000 1.084 1082 K HN 0.536 nan 8.250 nan 0.000 0.463 1083 F N 3.208 123.295 119.950 0.228 0.000 2.325 1083 F HA 0.174 4.700 4.527 -0.001 0.000 0.369 1083 F C -0.078 175.774 175.800 0.086 0.000 1.095 1083 F CA -0.837 57.229 58.000 0.110 0.000 1.082 1083 F CB 1.267 40.306 39.000 0.066 0.000 1.289 1083 F HN 0.471 nan 8.300 nan 0.000 0.462 1084 D N 4.363 124.851 120.400 0.145 0.000 2.458 1084 D HA 0.206 4.847 4.640 0.001 0.000 0.258 1084 D C 0.242 176.567 176.300 0.042 0.000 1.134 1084 D CA -0.035 54.038 54.000 0.121 0.000 0.915 1084 D CB 0.217 41.077 40.800 0.099 0.000 1.028 1084 D HN 0.496 nan 8.370 nan 0.000 0.508 1085 D N 1.017 121.476 120.400 0.097 0.000 3.771 1085 D HA -0.322 4.319 4.640 0.001 0.000 0.145 1085 D C 1.457 177.765 176.300 0.014 0.000 0.892 1085 D CA 1.853 55.899 54.000 0.077 0.000 1.080 1085 D CB -0.877 40.003 40.800 0.134 0.000 0.498 1085 D HN 0.759 nan 8.370 nan 0.000 0.499 1086 H N 2.240 121.223 119.070 -0.143 0.000 2.529 1086 H HA 0.081 4.638 4.556 0.002 0.000 0.277 1086 H C 0.474 175.660 175.328 -0.237 0.000 0.999 1086 H CA 1.228 57.063 56.048 -0.356 0.000 1.256 1086 H CB -0.286 28.851 29.762 -1.041 0.000 1.402 1086 H HN 0.586 nan 8.280 nan 0.000 0.566 1087 E N 1.475 121.352 120.200 -0.538 0.000 2.156 1087 E HA 0.495 4.846 4.350 0.001 0.000 0.279 1087 E C -1.129 175.363 176.600 -0.181 0.000 0.965 1087 E CA -0.989 55.212 56.400 -0.331 0.000 0.789 1087 E CB 2.454 31.915 29.700 -0.397 0.000 1.098 1087 E HN -0.028 nan 8.360 nan 0.000 0.397 1088 V N 3.139 122.958 119.914 -0.158 0.000 2.384 1088 V HA 0.399 4.520 4.120 0.001 0.000 0.287 1088 V C -0.201 175.799 176.094 -0.156 0.000 1.020 1088 V CA -0.488 61.642 62.300 -0.284 0.000 0.850 1088 V CB 1.036 32.643 31.823 -0.360 0.000 0.987 1088 V HN 0.866 nan 8.190 nan 0.000 0.436 1089 S N 2.280 117.910 115.700 -0.116 0.000 2.632 1089 S HA 0.658 5.128 4.470 0.001 0.000 0.289 1089 S C -1.140 173.493 174.600 0.054 0.000 1.115 1089 S CA -1.079 57.115 58.200 -0.009 0.000 0.889 1089 S CB 2.051 65.230 63.200 -0.035 0.000 1.116 1089 S HN 0.533 nan 8.310 nan 0.000 0.486 1090 D N 0.792 121.194 120.400 0.004 0.000 2.382 1090 D HA 0.501 5.141 4.640 0.001 0.000 0.245 1090 D C -0.460 175.727 176.300 -0.189 0.000 1.120 1090 D CA 0.178 54.068 54.000 -0.185 0.000 0.890 1090 D CB 0.813 41.520 40.800 -0.155 0.000 1.201 1090 D HN 0.605 nan 8.370 nan 0.000 0.433 1091 I N 0.432 120.844 120.570 -0.264 0.000 2.686 1091 I HA 0.190 4.361 4.170 0.001 0.000 0.295 1091 I C -0.429 175.561 176.117 -0.212 0.000 1.114 1091 I CA -0.594 60.565 61.300 -0.236 0.000 1.038 1091 I CB 1.530 39.327 38.000 -0.337 0.000 1.238 1091 I HN 0.359 nan 8.210 nan 0.000 0.420 1092 S N 4.963 120.547 115.700 -0.193 0.000 2.565 1092 S HA 0.216 4.687 4.470 0.001 0.000 0.274 1092 S C 1.184 175.660 174.600 -0.206 0.000 1.309 1092 S CA -0.795 57.314 58.200 -0.153 0.000 1.043 1092 S CB 1.678 64.805 63.200 -0.121 0.000 0.939 1092 S HN 0.499 nan 8.310 nan 0.000 0.504 1093 V N 2.430 122.253 119.914 -0.152 0.000 2.363 1093 V HA -0.252 3.869 4.120 0.001 0.000 0.254 1093 V C 2.741 178.670 176.094 -0.275 0.000 1.074 1093 V CA 2.420 64.580 62.300 -0.234 0.000 1.069 1093 V CB -1.791 30.001 31.823 -0.051 0.000 0.659 1093 V HN 1.069 nan 8.190 nan 0.000 0.455 1094 S N -1.319 114.271 115.700 -0.184 0.000 2.522 1094 S HA -0.030 4.440 4.470 0.001 0.000 0.227 1094 S C 1.775 176.272 174.600 -0.171 0.000 0.986 1094 S CA 1.010 59.115 58.200 -0.158 0.000 0.929 1094 S CB -0.003 63.135 63.200 -0.104 0.000 0.769 1094 S HN 0.487 nan 8.310 nan 0.000 0.529 1095 S N 0.740 116.313 115.700 -0.212 0.000 2.524 1095 S HA 0.206 4.676 4.470 0.001 0.000 0.216 1095 S C 1.637 176.107 174.600 -0.216 0.000 0.987 1095 S CA 0.203 58.289 58.200 -0.191 0.000 0.909 1095 S CB -0.038 63.037 63.200 -0.208 0.000 0.781 1095 S HN 0.409 nan 8.310 nan 0.000 0.521 1096 V N 1.524 121.226 119.914 -0.353 0.000 2.358 1096 V HA -0.036 4.085 4.120 0.001 0.000 0.246 1096 V C 1.283 177.365 176.094 -0.020 0.000 1.047 1096 V CA 1.217 63.306 62.300 -0.352 0.000 1.035 1096 V CB -0.278 30.999 31.823 -0.909 0.000 0.658 1096 V HN 0.315 nan 8.190 nan 0.000 0.452 1097 K N 1.672 121.970 120.400 -0.170 0.000 2.310 1097 K HA 0.280 4.601 4.320 0.001 0.000 0.290 1097 K C -0.137 176.410 176.600 -0.087 0.000 1.077 1097 K CA 0.229 56.349 56.287 -0.278 0.000 0.922 1097 K CB 0.486 32.657 32.500 -0.549 0.000 1.057 1097 K HN 0.551 nan 8.250 nan 0.000 0.479 1098 S N 1.065 116.814 115.700 0.083 0.000 2.671 1098 S HA 0.162 4.633 4.470 0.001 0.000 0.277 1098 S C 0.585 175.257 174.600 0.120 0.000 1.165 1098 S CA -0.438 57.820 58.200 0.096 0.000 0.822 1098 S CB 1.271 64.571 63.200 0.168 0.000 1.150 1098 S HN 0.510 nan 8.310 nan 0.000 0.479 1099 S N -0.086 115.657 115.700 0.072 0.000 2.561 1099 S HA 0.187 4.658 4.470 0.001 0.000 0.225 1099 S C 1.586 176.185 174.600 -0.001 0.000 0.977 1099 S CA 0.396 58.626 58.200 0.050 0.000 0.926 1099 S CB -0.666 62.553 63.200 0.030 0.000 0.769 1099 S HN 1.232 nan 8.310 nan 0.000 0.533 1100 A N 1.178 123.966 122.820 -0.053 0.000 2.167 1100 A HA 0.648 4.969 4.320 0.001 0.000 0.214 1100 A C 1.312 178.790 177.584 -0.177 0.000 1.151 1100 A CA 0.392 52.266 52.037 -0.272 0.000 0.735 1100 A CB -0.955 17.647 19.000 -0.665 0.000 0.802 1100 A HN 0.857 nan 8.150 nan 0.000 0.467 1101 A N -1.170 121.637 122.820 -0.021 0.000 2.566 1101 A HA 0.300 4.621 4.320 0.001 0.000 0.245 1101 A C 0.472 178.075 177.584 0.032 0.000 1.056 1101 A CA 0.484 52.520 52.037 -0.001 0.000 0.757 1101 A CB -0.145 18.879 19.000 0.040 0.000 0.979 1101 A HN 0.641 nan 8.150 nan 0.000 0.508 1102 Y N 2.343 122.585 120.300 -0.096 0.000 2.673 1102 Y HA 0.447 4.997 4.550 0.000 0.000 0.278 1102 Y C 0.120 176.011 175.900 -0.015 0.000 1.127 1102 Y CA 0.121 58.191 58.100 -0.050 0.000 1.261 1102 Y CB 0.510 39.012 38.460 0.070 0.000 1.412 1102 Y HN 0.491 nan 8.280 nan 0.000 0.496 1103 I N 2.441 122.981 120.570 -0.049 0.000 2.478 1103 I HA 0.300 4.471 4.170 0.001 0.000 0.287 1103 I C -1.359 174.676 176.117 -0.137 0.000 1.042 1103 I CA -0.704 60.490 61.300 -0.176 0.000 1.067 1103 I CB 2.107 40.020 38.000 -0.145 0.000 1.233 1103 I HN -0.125 nan 8.210 nan 0.000 0.431 1104 L N 5.701 126.733 121.223 -0.318 0.000 2.307 1104 L HA 0.527 4.868 4.340 0.001 0.000 0.282 1104 L C -1.013 175.613 176.870 -0.408 0.000 1.051 1104 L CA -0.411 54.218 54.840 -0.351 0.000 0.804 1104 L CB 0.903 42.680 42.059 -0.471 0.000 1.197 1104 L HN 0.406 nan 8.230 nan 0.000 0.431 1105 F N 1.904 121.541 119.950 -0.522 0.000 2.427 1105 F HA 0.466 4.994 4.527 0.002 0.000 0.348 1105 F C -0.429 174.957 175.800 -0.690 0.000 1.125 1105 F CA -0.518 57.114 58.000 -0.614 0.000 0.989 1105 F CB 1.086 39.464 39.000 -1.038 0.000 1.165 1105 F HN 0.235 nan 8.300 nan 0.000 0.442 1106 Y N 0.995 121.351 120.300 0.094 0.000 2.485 1106 Y HA 0.588 5.139 4.550 0.002 0.000 0.345 1106 Y C 0.236 176.523 175.900 0.646 0.000 0.998 1106 Y CA -0.840 57.465 58.100 0.342 0.000 1.059 1106 Y CB 2.532 41.101 38.460 0.182 0.000 1.234 1106 Y HN 0.436 nan 8.280 nan 0.000 0.461 1107 T N 0.095 115.164 114.554 0.858 0.000 2.903 1107 T HA 0.415 4.765 4.350 0.001 0.000 0.299 1107 T C 0.006 174.877 174.700 0.285 0.000 1.093 1107 T CA -0.359 62.075 62.100 0.557 0.000 1.002 1107 T CB 0.848 69.877 68.868 0.269 0.000 1.127 1107 T HN 0.643 nan 8.240 nan 0.000 0.488 1108 S N 3.013 118.678 115.700 -0.058 0.000 2.650 1108 S HA 0.246 4.716 4.470 0.001 0.000 0.240 1108 S C 1.347 175.864 174.600 -0.140 0.000 1.007 1108 S CA -0.365 57.636 58.200 -0.331 0.000 0.984 1108 S CB -0.332 62.360 63.200 -0.847 0.000 0.910 1108 S HN 0.636 nan 8.310 nan 0.000 0.509 1109 L N 1.976 123.165 121.223 -0.056 0.000 2.599 1109 L HA 0.311 4.652 4.340 0.001 0.000 0.230 1109 L C 1.552 178.408 176.870 -0.024 0.000 1.141 1109 L CA 0.442 55.262 54.840 -0.033 0.000 0.877 1109 L CB -1.053 40.987 42.059 -0.032 0.000 1.009 1109 L HN 0.645 nan 8.230 nan 0.000 0.447 1110 G N 0.000 108.788 108.800 -0.019 0.000 5.446 1110 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 1110 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1110 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 1110 G HN 0.000 nan 8.290 nan 0.000 0.925