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 2aa7_1_A DATA FIRST_RESID 727 DATA SEQUENCE LSTISRALTP SPVMVLENIE PEIVYAGYDS SKPDTAENLL STLNRLAGKQ DATA SEQUENCE MIQVVKWAKV LPGFKNLPLE DQITLIQYSW MSLSSFALSW RSYKHTNSQF DATA SEQUENCE LYFAPDLVFN EEKMHQSAMY ELCQGMHQIS LQFVRLQLTF EEYTIMKVLL DATA SEQUENCE LLSTIPKDGL KSQAAFEEMR TNYIKELRKM VTKXXXXSGQ SWQRFYQLTK DATA SEQUENCE LLDSMHDLVS DLLEFCFYTF RESHALKVEF PAMLVEIISD QLPKVESGNA DATA SEQUENCE KPLYFHR 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 727 L HA 0.000 nan 4.340 nan 0.000 0.249 727 L C 0.000 176.869 176.870 -0.002 0.000 1.165 727 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 727 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 728 S N 0.672 116.371 115.700 -0.002 0.000 2.457 728 S HA 0.573 5.044 4.470 0.002 0.000 0.289 728 S C 1.415 176.014 174.600 -0.001 0.000 1.163 728 S CA 0.485 58.685 58.200 -0.001 0.000 1.078 728 S CB 1.292 64.492 63.200 0.000 0.000 0.987 728 S HN 1.057 nan 8.310 nan 0.000 0.482 729 T N 5.905 120.458 114.554 -0.001 0.000 2.788 729 T HA -0.044 4.307 4.350 0.002 0.000 0.268 729 T C 1.708 176.408 174.700 -0.000 0.000 1.044 729 T CA 1.434 63.534 62.100 -0.001 0.000 1.139 729 T CB -0.254 68.614 68.868 -0.001 0.000 0.867 729 T HN 0.677 nan 8.240 nan 0.000 0.454 730 I N 0.723 121.293 120.570 0.001 0.000 2.163 730 I HA -0.147 4.025 4.170 0.002 0.000 0.240 730 I C 2.796 178.914 176.117 0.002 0.000 1.081 730 I CA 1.006 62.307 61.300 0.002 0.000 1.353 730 I CB -0.507 37.495 38.000 0.003 0.000 1.054 730 I HN 0.225 nan 8.210 nan 0.000 0.407 731 S N 0.699 116.400 115.700 0.002 0.000 2.383 731 S HA -0.265 4.206 4.470 0.002 0.000 0.229 731 S C 2.484 177.084 174.600 0.001 0.000 1.030 731 S CA 2.034 60.236 58.200 0.002 0.000 1.002 731 S CB -0.303 62.898 63.200 0.002 0.000 0.829 731 S HN 0.462 nan 8.310 nan 0.000 0.467 732 R N 0.465 120.964 120.500 -0.001 0.000 2.115 732 R HA 0.392 4.733 4.340 0.002 0.000 0.226 732 R C 2.471 178.770 176.300 -0.002 0.000 1.100 732 R CA 1.647 57.745 56.100 -0.003 0.000 0.980 732 R CB -1.621 28.677 30.300 -0.005 0.000 0.875 732 R HN 0.644 nan 8.270 nan 0.000 0.445 733 A N -0.064 122.755 122.820 -0.001 0.000 2.067 733 A HA 0.290 4.611 4.320 0.002 0.000 0.217 733 A C 2.106 179.691 177.584 0.003 0.000 1.156 733 A CA 0.874 52.911 52.037 0.000 0.000 0.683 733 A CB 0.043 19.043 19.000 0.000 0.000 0.808 733 A HN 0.404 nan 8.150 nan 0.000 0.455 734 L N -0.174 121.051 121.223 0.004 0.000 2.607 734 L HA 0.071 4.412 4.340 0.002 0.000 0.228 734 L C 0.164 177.039 176.870 0.008 0.000 1.123 734 L CA -0.047 54.797 54.840 0.007 0.000 0.890 734 L CB 0.096 42.160 42.059 0.008 0.000 1.103 734 L HN 0.146 nan 8.230 nan 0.000 0.468 735 T N 1.766 116.323 114.554 0.005 0.000 2.870 735 T HA 0.196 4.547 4.350 0.002 0.000 0.300 735 T C -2.090 172.615 174.700 0.007 0.000 0.989 735 T CA -0.756 61.347 62.100 0.006 0.000 1.139 735 T CB 0.791 69.659 68.868 0.000 0.000 0.920 735 T HN -0.018 nan 8.240 nan 0.000 0.537 736 P HA 0.229 nan 4.420 nan 0.000 0.275 736 P C -0.245 177.061 177.300 0.011 0.000 1.227 736 P CA -0.595 62.516 63.100 0.018 0.000 0.781 736 P CB 0.411 32.128 31.700 0.028 0.000 0.906 737 S N 3.591 119.298 115.700 0.012 0.000 2.579 737 S HA 0.139 4.610 4.470 0.002 0.000 0.275 737 S C -1.326 173.279 174.600 0.008 0.000 1.345 737 S CA -0.782 57.419 58.200 0.001 0.000 1.031 737 S CB -0.112 63.090 63.200 0.003 0.000 0.892 737 S HN 0.373 nan 8.310 nan 0.000 0.529 738 P HA -0.125 nan 4.420 nan 0.000 0.217 738 P C 1.477 178.805 177.300 0.048 0.000 1.148 738 P CA 0.854 63.958 63.100 0.008 0.000 0.828 738 P CB -0.246 31.419 31.700 -0.057 0.000 0.783 739 V N -0.077 119.857 119.914 0.035 0.000 2.295 739 V HA -0.222 3.899 4.120 0.002 0.000 0.246 739 V C 2.764 178.897 176.094 0.065 0.000 1.049 739 V CA 1.783 64.108 62.300 0.042 0.000 1.024 739 V CB -1.162 30.678 31.823 0.029 0.000 0.648 739 V HN 0.061 nan 8.190 nan 0.000 0.447 740 M N -0.177 119.461 119.600 0.064 0.000 2.213 740 M HA -0.100 4.381 4.480 0.002 0.000 0.263 740 M C 2.079 178.434 176.300 0.091 0.000 1.062 740 M CA 1.644 56.993 55.300 0.081 0.000 1.105 740 M CB -0.809 31.827 32.600 0.060 0.000 1.385 740 M HN 0.267 nan 8.290 nan 0.000 0.417 741 V N 0.144 120.103 119.914 0.075 0.000 2.358 741 V HA -0.260 3.861 4.120 0.002 0.000 0.246 741 V C 2.466 178.623 176.094 0.106 0.000 1.047 741 V CA 1.170 63.517 62.300 0.077 0.000 1.035 741 V CB -0.668 31.188 31.823 0.055 0.000 0.658 741 V HN 0.412 nan 8.190 nan 0.000 0.452 742 L N 0.117 121.404 121.223 0.107 0.000 2.042 742 L HA -0.242 4.099 4.340 0.002 0.000 0.210 742 L C 2.612 179.590 176.870 0.180 0.000 1.076 742 L CA 2.271 57.189 54.840 0.131 0.000 0.749 742 L CB -0.618 41.474 42.059 0.055 0.000 0.893 742 L HN 0.475 nan 8.230 nan 0.000 0.432 743 E N 0.473 120.793 120.200 0.200 0.000 2.077 743 E HA -0.225 4.126 4.350 0.002 0.000 0.193 743 E C 1.924 178.683 176.600 0.264 0.000 0.989 743 E CA 1.419 58.027 56.400 0.345 0.000 0.800 743 E CB 0.086 30.000 29.700 0.357 0.000 0.746 743 E HN 0.424 nan 8.360 nan 0.000 0.452 744 N N 0.969 119.781 118.700 0.186 0.000 2.188 744 N HA -0.140 4.601 4.740 0.002 0.000 0.184 744 N C 2.063 177.676 175.510 0.171 0.000 1.018 744 N CA 1.620 54.761 53.050 0.152 0.000 0.858 744 N CB -0.306 38.247 38.487 0.111 0.000 0.989 744 N HN 0.553 nan 8.380 nan 0.000 0.426 745 I N -1.120 119.571 120.570 0.201 0.000 3.728 745 I HA 0.177 4.348 4.170 0.002 0.000 0.307 745 I C 0.365 176.716 176.117 0.390 0.000 1.276 745 I CA -0.212 61.238 61.300 0.251 0.000 1.285 745 I CB -0.189 37.926 38.000 0.191 0.000 1.038 745 I HN -0.242 nan 8.210 nan 0.000 0.445 746 E N 4.635 125.037 120.200 0.336 0.000 2.480 746 E HA 0.137 4.488 4.350 0.002 0.000 0.258 746 E C -2.014 174.702 176.600 0.194 0.000 0.984 746 E CA -1.685 54.864 56.400 0.248 0.000 0.930 746 E CB 0.259 30.141 29.700 0.303 0.000 0.936 746 E HN 0.281 nan 8.360 nan 0.000 0.466 747 P HA 0.039 nan 4.420 nan 0.000 0.272 747 P C -0.598 176.782 177.300 0.132 0.000 1.223 747 P CA -0.104 63.069 63.100 0.120 0.000 0.784 747 P CB 0.640 32.385 31.700 0.073 0.000 0.923 748 E N 1.089 121.371 120.200 0.136 0.000 2.373 748 E HA 0.204 4.555 4.350 0.002 0.000 0.263 748 E C 0.554 177.242 176.600 0.147 0.000 1.073 748 E CA -0.600 55.885 56.400 0.142 0.000 0.894 748 E CB 0.662 30.445 29.700 0.137 0.000 1.008 748 E HN 0.396 nan 8.360 nan 0.000 0.420 749 I N 1.638 122.296 120.570 0.147 0.000 2.752 749 I HA -0.095 4.076 4.170 0.002 0.000 0.289 749 I C 0.248 176.445 176.117 0.133 0.000 1.197 749 I CA 0.142 61.516 61.300 0.123 0.000 1.432 749 I CB 0.228 38.270 38.000 0.071 0.000 1.359 749 I HN 0.012 nan 8.210 nan 0.000 0.571 750 V N 7.373 127.353 119.914 0.110 0.000 2.539 750 V HA 0.226 4.347 4.120 0.002 0.000 0.292 750 V C -0.360 175.787 176.094 0.088 0.000 1.045 750 V CA -0.507 61.891 62.300 0.163 0.000 0.945 750 V CB 1.296 33.203 31.823 0.139 0.000 0.993 750 V HN 0.327 nan 8.190 nan 0.000 0.464 751 Y N 1.907 122.243 120.300 0.059 0.000 2.310 751 Y HA 0.503 5.054 4.550 0.002 0.000 0.326 751 Y C 1.073 177.003 175.900 0.051 0.000 1.151 751 Y CA -0.207 57.920 58.100 0.045 0.000 1.195 751 Y CB 1.491 39.975 38.460 0.040 0.000 1.210 751 Y HN 0.655 nan 8.280 nan 0.000 0.483 752 A N 1.991 124.905 122.820 0.156 0.000 2.072 752 A HA 0.302 4.623 4.320 0.002 0.000 0.216 752 A C 1.701 179.373 177.584 0.148 0.000 1.156 752 A CA 0.755 52.866 52.037 0.124 0.000 0.701 752 A CB -0.984 18.058 19.000 0.070 0.000 0.816 752 A HN 1.458 nan 8.150 nan 0.000 0.458 753 G N -1.599 107.310 108.800 0.182 0.000 2.225 753 G HA2 -0.299 3.662 3.960 0.002 0.000 0.264 753 G HA3 -0.299 3.662 3.960 0.002 0.000 0.264 753 G C -0.067 174.917 174.900 0.140 0.000 1.060 753 G CA 0.212 45.393 45.100 0.136 0.000 0.833 753 G HN 1.069 nan 8.290 nan 0.000 0.498 754 Y N 1.432 121.754 120.300 0.037 0.000 2.496 754 Y HA 0.453 5.005 4.550 0.002 0.000 0.334 754 Y C 0.303 176.209 175.900 0.010 0.000 1.080 754 Y CA -0.978 57.132 58.100 0.017 0.000 1.355 754 Y CB 0.949 39.417 38.460 0.013 0.000 1.193 754 Y HN 0.199 nan 8.280 nan 0.000 0.523 755 D N 4.276 124.417 120.400 -0.432 0.000 2.365 755 D HA 0.026 4.667 4.640 0.002 0.000 0.237 755 D C 0.578 176.372 176.300 -0.843 0.000 1.190 755 D CA 0.262 53.986 54.000 -0.461 0.000 0.867 755 D CB 1.426 42.093 40.800 -0.222 0.000 1.050 755 D HN 0.717 nan 8.370 nan 0.000 0.491 756 S N 2.085 117.341 115.700 -0.741 0.000 2.522 756 S HA -0.112 4.359 4.470 0.002 0.000 0.227 756 S C 1.844 176.283 174.600 -0.269 0.000 0.986 756 S CA 1.090 58.939 58.200 -0.585 0.000 0.929 756 S CB 0.084 63.116 63.200 -0.281 0.000 0.769 756 S HN 0.557 nan 8.310 nan 0.000 0.529 757 S N 0.393 115.962 115.700 -0.218 0.000 2.436 757 S HA 0.174 4.645 4.470 0.002 0.000 0.228 757 S C 0.671 175.211 174.600 -0.100 0.000 1.014 757 S CA 0.024 58.150 58.200 -0.124 0.000 0.950 757 S CB -0.203 62.938 63.200 -0.098 0.000 0.784 757 S HN 0.365 nan 8.310 nan 0.000 0.504 758 K N 2.995 123.322 120.400 -0.121 0.000 2.202 758 K HA 0.324 4.645 4.320 0.002 0.000 0.264 758 K C -2.512 174.066 176.600 -0.038 0.000 1.010 758 K CA -1.994 54.252 56.287 -0.069 0.000 0.940 758 K CB 0.150 32.614 32.500 -0.060 0.000 0.983 758 K HN 0.250 nan 8.250 nan 0.000 0.475 759 P HA -0.015 nan 4.420 nan 0.000 0.268 759 P C -0.901 176.409 177.300 0.018 0.000 1.205 759 P CA -0.023 63.075 63.100 -0.003 0.000 0.771 759 P CB 0.519 32.215 31.700 -0.006 0.000 0.858 760 D N 2.044 122.453 120.400 0.015 0.000 2.619 760 D HA 0.098 4.739 4.640 0.002 0.000 0.224 760 D C 0.714 177.013 176.300 -0.002 0.000 1.133 760 D CA 0.353 54.360 54.000 0.011 0.000 1.017 760 D CB -0.144 40.641 40.800 -0.025 0.000 1.077 760 D HN 0.383 nan 8.370 nan 0.000 0.503 761 T N -3.388 111.175 114.554 0.015 0.000 2.944 761 T HA 0.563 4.914 4.350 0.002 0.000 0.284 761 T C 1.552 176.275 174.700 0.037 0.000 1.010 761 T CA -0.716 61.397 62.100 0.021 0.000 1.025 761 T CB 2.098 70.978 68.868 0.020 0.000 1.079 761 T HN 0.010 nan 8.240 nan 0.000 0.516 762 A N 0.701 123.554 122.820 0.055 0.000 1.892 762 A HA 0.014 4.336 4.320 0.002 0.000 0.218 762 A C 2.580 180.208 177.584 0.074 0.000 1.188 762 A CA 2.482 54.571 52.037 0.087 0.000 0.631 762 A CB -1.885 17.186 19.000 0.119 0.000 0.822 762 A HN 1.198 nan 8.150 nan 0.000 0.447 763 E N 0.212 120.442 120.200 0.050 0.000 2.049 763 E HA -0.314 4.037 4.350 0.002 0.000 0.198 763 E C 1.730 178.342 176.600 0.019 0.000 1.007 763 E CA 1.963 58.380 56.400 0.028 0.000 0.809 763 E CB -1.278 28.430 29.700 0.013 0.000 0.749 763 E HN 0.906 nan 8.360 nan 0.000 0.450 764 N N -0.309 118.408 118.700 0.028 0.000 2.171 764 N HA 0.044 4.785 4.740 0.002 0.000 0.184 764 N C 2.081 177.624 175.510 0.056 0.000 1.021 764 N CA 1.107 54.180 53.050 0.038 0.000 0.854 764 N CB -0.096 38.419 38.487 0.047 0.000 0.994 764 N HN 0.306 nan 8.380 nan 0.000 0.426 765 L N 0.850 122.110 121.223 0.062 0.000 2.046 765 L HA -0.134 4.208 4.340 0.002 0.000 0.208 765 L C 2.099 178.992 176.870 0.038 0.000 1.077 765 L CA 0.933 55.815 54.840 0.070 0.000 0.747 765 L CB -0.410 41.694 42.059 0.074 0.000 0.896 765 L HN 0.228 nan 8.230 nan 0.000 0.432 766 L N -1.223 120.022 121.223 0.037 0.000 2.056 766 L HA -0.147 4.195 4.340 0.002 0.000 0.207 766 L C 2.712 179.528 176.870 -0.090 0.000 1.078 766 L CA 0.932 55.775 54.840 0.005 0.000 0.749 766 L CB -0.511 41.581 42.059 0.056 0.000 0.901 766 L HN 0.168 nan 8.230 nan 0.000 0.433 767 S N -0.683 114.966 115.700 -0.085 0.000 2.382 767 S HA -0.173 4.298 4.470 0.002 0.000 0.228 767 S C 2.018 176.574 174.600 -0.074 0.000 1.027 767 S CA 1.835 59.962 58.200 -0.122 0.000 0.991 767 S CB -0.296 62.866 63.200 -0.062 0.000 0.823 767 S HN 0.431 nan 8.310 nan 0.000 0.469 768 T N 2.754 117.296 114.554 -0.020 0.000 2.777 768 T HA 0.064 4.415 4.350 0.002 0.000 0.266 768 T C 1.746 176.424 174.700 -0.036 0.000 1.040 768 T CA 0.876 62.985 62.100 0.014 0.000 1.141 768 T CB -0.376 68.546 68.868 0.091 0.000 0.868 768 T HN 0.245 nan 8.240 nan 0.000 0.444 769 L N 0.912 122.075 121.223 -0.099 0.000 2.046 769 L HA -0.108 4.233 4.340 0.002 0.000 0.208 769 L C 2.359 179.207 176.870 -0.037 0.000 1.077 769 L CA 1.384 56.135 54.840 -0.148 0.000 0.747 769 L CB -0.656 41.260 42.059 -0.239 0.000 0.896 769 L HN 0.356 nan 8.230 nan 0.000 0.432 770 N N -0.543 118.118 118.700 -0.065 0.000 2.223 770 N HA -0.201 4.540 4.740 0.002 0.000 0.185 770 N C 1.966 177.487 175.510 0.019 0.000 1.016 770 N CA 0.639 53.663 53.050 -0.044 0.000 0.863 770 N CB -0.059 38.240 38.487 -0.314 0.000 0.983 770 N HN 0.241 nan 8.380 nan 0.000 0.429 771 R N 0.932 121.434 120.500 0.003 0.000 2.075 771 R HA -0.089 4.252 4.340 0.002 0.000 0.232 771 R C 2.161 178.499 176.300 0.063 0.000 1.126 771 R CA 0.902 57.025 56.100 0.038 0.000 0.963 771 R CB -0.262 30.058 30.300 0.034 0.000 0.858 771 R HN 0.168 nan 8.270 nan 0.000 0.435 772 L N 0.933 122.192 121.223 0.059 0.000 2.046 772 L HA -0.054 4.287 4.340 0.002 0.000 0.208 772 L C 2.288 179.227 176.870 0.115 0.000 1.077 772 L CA 2.172 57.061 54.840 0.081 0.000 0.747 772 L CB -0.771 41.322 42.059 0.057 0.000 0.896 772 L HN 0.233 nan 8.230 nan 0.000 0.432 773 A N -0.368 122.535 122.820 0.139 0.000 1.917 773 A HA -0.143 4.178 4.320 0.002 0.000 0.219 773 A C 2.346 180.031 177.584 0.168 0.000 1.182 773 A CA 1.824 53.989 52.037 0.214 0.000 0.633 773 A CB -1.673 17.515 19.000 0.313 0.000 0.819 773 A HN 0.562 nan 8.150 nan 0.000 0.448 774 G N -0.312 108.558 108.800 0.116 0.000 2.433 774 G HA2 -0.245 3.716 3.960 0.002 0.000 0.216 774 G HA3 -0.245 3.716 3.960 0.002 0.000 0.216 774 G C 1.654 176.606 174.900 0.086 0.000 1.186 774 G CA 1.091 46.239 45.100 0.080 0.000 0.779 774 G HN 0.592 nan 8.290 nan 0.000 0.543 775 K N 0.190 120.645 120.400 0.093 0.000 2.103 775 K HA -0.127 4.194 4.320 0.002 0.000 0.207 775 K C 2.718 179.383 176.600 0.107 0.000 1.048 775 K CA 1.423 57.767 56.287 0.096 0.000 0.930 775 K CB -0.187 32.375 32.500 0.102 0.000 0.716 775 K HN 0.396 nan 8.250 nan 0.000 0.444 776 Q N -0.130 119.742 119.800 0.120 0.000 2.046 776 Q HA -0.064 4.277 4.340 0.002 0.000 0.200 776 Q C 2.133 178.208 176.000 0.125 0.000 0.975 776 Q CA 1.046 56.923 55.803 0.124 0.000 0.836 776 Q CB -0.017 28.806 28.738 0.141 0.000 0.896 776 Q HN 0.240 nan 8.270 nan 0.000 0.428 777 M N 0.166 119.847 119.600 0.134 0.000 2.279 777 M HA -0.119 4.362 4.480 0.002 0.000 0.264 777 M C 2.041 178.406 176.300 0.109 0.000 1.062 777 M CA 1.273 56.649 55.300 0.128 0.000 1.099 777 M CB -0.648 32.006 32.600 0.091 0.000 1.394 777 M HN 0.264 nan 8.290 nan 0.000 0.426 778 I N -0.173 120.454 120.570 0.095 0.000 2.315 778 I HA -0.289 3.882 4.170 0.002 0.000 0.248 778 I C 2.317 178.501 176.117 0.112 0.000 1.117 778 I CA 0.963 62.318 61.300 0.091 0.000 1.404 778 I CB -0.231 37.817 38.000 0.079 0.000 1.071 778 I HN 0.316 nan 8.210 nan 0.000 0.419 779 Q N -0.061 119.811 119.800 0.119 0.000 2.245 779 Q HA -0.040 4.301 4.340 0.002 0.000 0.201 779 Q C 2.429 178.534 176.000 0.176 0.000 0.955 779 Q CA 0.998 56.882 55.803 0.135 0.000 0.870 779 Q CB -0.327 28.482 28.738 0.118 0.000 0.945 779 Q HN 0.374 nan 8.270 nan 0.000 0.461 780 V N 0.364 120.376 119.914 0.162 0.000 2.358 780 V HA -0.180 3.941 4.120 0.002 0.000 0.246 780 V C 2.403 178.692 176.094 0.325 0.000 1.047 780 V CA 1.208 63.641 62.300 0.222 0.000 1.035 780 V CB -0.510 31.411 31.823 0.163 0.000 0.658 780 V HN 0.081 nan 8.190 nan 0.000 0.452 781 V N -0.236 119.807 119.914 0.215 0.000 2.358 781 V HA -0.252 3.869 4.120 0.002 0.000 0.246 781 V C 2.402 178.599 176.094 0.172 0.000 1.047 781 V CA 1.936 64.345 62.300 0.181 0.000 1.035 781 V CB -0.651 31.252 31.823 0.133 0.000 0.658 781 V HN 0.541 nan 8.190 nan 0.000 0.452 782 K N -1.249 119.257 120.400 0.176 0.000 2.148 782 K HA -0.224 4.097 4.320 0.002 0.000 0.204 782 K C 1.929 178.639 176.600 0.182 0.000 1.050 782 K CA 1.795 58.175 56.287 0.155 0.000 0.942 782 K CB -0.262 32.325 32.500 0.145 0.000 0.724 782 K HN 0.666 nan 8.250 nan 0.000 0.446 783 W N 1.515 122.834 121.300 0.031 0.000 2.379 783 W HA -0.123 4.539 4.660 0.002 0.000 0.307 783 W C 2.030 178.533 176.519 -0.026 0.000 1.200 783 W CA 1.684 59.034 57.345 0.008 0.000 1.297 783 W CB -0.319 29.138 29.460 -0.005 0.000 1.140 783 W HN 0.002 nan 8.180 nan 0.000 0.507 784 A N 0.527 123.247 122.820 -0.166 0.000 2.015 784 A HA -0.174 4.147 4.320 0.002 0.000 0.219 784 A C 2.024 179.530 177.584 -0.129 0.000 1.163 784 A CA 1.784 53.489 52.037 -0.552 0.000 0.646 784 A CB -0.852 17.878 19.000 -0.450 0.000 0.806 784 A HN 0.412 nan 8.150 nan 0.000 0.448 785 K N 0.001 120.415 120.400 0.023 0.000 2.097 785 K HA -0.104 4.217 4.320 0.002 0.000 0.206 785 K C 1.167 177.786 176.600 0.033 0.000 1.049 785 K CA 1.739 58.079 56.287 0.088 0.000 0.933 785 K CB -0.146 32.401 32.500 0.079 0.000 0.717 785 K HN 0.476 nan 8.250 nan 0.000 0.442 786 V N -0.037 119.852 119.914 -0.042 0.000 3.177 786 V HA 0.254 4.375 4.120 0.002 0.000 0.342 786 V C -0.137 175.883 176.094 -0.123 0.000 1.379 786 V CA -0.663 61.609 62.300 -0.046 0.000 1.191 786 V CB -0.044 31.772 31.823 -0.012 0.000 1.167 786 V HN 0.010 nan 8.190 nan 0.000 0.471 787 L N 2.879 123.975 121.223 -0.211 0.000 2.281 787 L HA 0.632 4.973 4.340 0.002 0.000 0.285 787 L C -2.360 174.486 176.870 -0.040 0.000 1.074 787 L CA -1.871 52.791 54.840 -0.296 0.000 0.817 787 L CB 0.768 42.433 42.059 -0.656 0.000 1.168 787 L HN 0.092 nan 8.230 nan 0.000 0.434 788 P HA 0.147 nan 4.420 nan 0.000 0.261 788 P C 0.715 178.111 177.300 0.161 0.000 1.173 788 P CA 1.200 64.349 63.100 0.082 0.000 0.760 788 P CB 0.582 32.329 31.700 0.079 0.000 0.783 789 G N 2.528 111.392 108.800 0.106 0.000 2.396 789 G HA2 -0.410 3.551 3.960 0.002 0.000 0.242 789 G HA3 -0.410 3.551 3.960 0.002 0.000 0.242 789 G C 0.996 175.983 174.900 0.146 0.000 1.069 789 G CA 0.370 45.544 45.100 0.122 0.000 0.633 789 G HN 0.489 nan 8.290 nan 0.000 0.517 790 F N 2.742 122.696 119.950 0.006 0.000 2.113 790 F HA 0.199 4.728 4.527 0.002 0.000 0.297 790 F C 2.978 178.767 175.800 -0.017 0.000 1.103 790 F CA 3.383 61.370 58.000 -0.022 0.000 1.248 790 F CB -0.495 38.435 39.000 -0.117 0.000 0.999 790 F HN 0.421 nan 8.300 nan 0.000 0.475 791 K N 0.120 120.542 120.400 0.038 0.000 2.360 791 K HA -0.098 4.223 4.320 0.002 0.000 0.201 791 K C 1.366 177.919 176.600 -0.078 0.000 1.046 791 K CA 1.652 57.914 56.287 -0.041 0.000 0.945 791 K CB -1.258 31.252 32.500 0.017 0.000 0.750 791 K HN 0.463 nan 8.250 nan 0.000 0.464 792 N N 0.087 118.751 118.700 -0.060 0.000 2.398 792 N HA 0.130 4.871 4.740 0.002 0.000 0.188 792 N C -0.132 175.331 175.510 -0.077 0.000 1.122 792 N CA 0.118 53.138 53.050 -0.050 0.000 0.866 792 N CB 0.068 38.544 38.487 -0.018 0.000 0.970 792 N HN 0.420 nan 8.380 nan 0.000 0.462 793 L N 1.241 122.371 121.223 -0.155 0.000 2.360 793 L HA 0.400 4.741 4.340 0.002 0.000 0.271 793 L C -2.118 174.654 176.870 -0.164 0.000 1.057 793 L CA -1.936 52.804 54.840 -0.166 0.000 0.803 793 L CB 1.017 42.913 42.059 -0.271 0.000 1.207 793 L HN -0.298 nan 8.230 nan 0.000 0.445 794 P HA -0.075 nan 4.420 nan 0.000 0.265 794 P C 0.519 177.750 177.300 -0.115 0.000 1.193 794 P CA -0.206 62.840 63.100 -0.089 0.000 0.765 794 P CB 0.542 32.206 31.700 -0.061 0.000 0.823 795 L N 4.632 125.801 121.223 -0.090 0.000 2.103 795 L HA -0.256 4.085 4.340 0.002 0.000 0.215 795 L C 1.937 178.764 176.870 -0.071 0.000 1.080 795 L CA 2.018 56.810 54.840 -0.080 0.000 0.764 795 L CB -1.093 40.938 42.059 -0.047 0.000 0.890 795 L HN 0.475 nan 8.230 nan 0.000 0.435 796 E N -0.993 119.171 120.200 -0.060 0.000 2.077 796 E HA -0.245 4.106 4.350 0.002 0.000 0.193 796 E C 1.674 178.242 176.600 -0.053 0.000 0.989 796 E CA 1.463 57.834 56.400 -0.049 0.000 0.800 796 E CB -0.034 29.641 29.700 -0.041 0.000 0.746 796 E HN 0.615 nan 8.360 nan 0.000 0.452 797 D N 0.196 120.551 120.400 -0.075 0.000 2.149 797 D HA -0.131 4.510 4.640 0.002 0.000 0.201 797 D C 2.012 178.270 176.300 -0.070 0.000 0.972 797 D CA 0.806 54.761 54.000 -0.076 0.000 0.835 797 D CB -0.161 40.581 40.800 -0.096 0.000 0.966 797 D HN 0.310 nan 8.370 nan 0.000 0.476 798 Q N 0.218 119.918 119.800 -0.166 0.000 2.050 798 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 798 Q C 2.471 178.557 176.000 0.143 0.000 0.980 798 Q CA 0.848 56.558 55.803 -0.155 0.000 0.840 798 Q CB -0.032 28.501 28.738 -0.343 0.000 0.898 798 Q HN 0.344 nan 8.270 nan 0.000 0.424 799 I N 0.298 120.898 120.570 0.050 0.000 2.208 799 I HA -0.280 3.891 4.170 0.002 0.000 0.245 799 I C 2.223 178.358 176.117 0.029 0.000 1.097 799 I CA 1.192 62.521 61.300 0.049 0.000 1.363 799 I CB -0.432 37.566 38.000 -0.003 0.000 1.051 799 I HN 0.231 nan 8.210 nan 0.000 0.413 800 T N 1.288 115.845 114.554 0.005 0.000 2.708 800 T HA -0.111 4.240 4.350 0.002 0.000 0.266 800 T C 1.985 176.740 174.700 0.092 0.000 1.037 800 T CA 1.189 63.267 62.100 -0.037 0.000 1.146 800 T CB -0.259 68.613 68.868 0.005 0.000 0.865 800 T HN 0.226 nan 8.240 nan 0.000 0.435 801 L N 0.098 121.436 121.223 0.192 0.000 2.046 801 L HA -0.081 4.260 4.340 0.002 0.000 0.208 801 L C 2.424 179.465 176.870 0.283 0.000 1.077 801 L CA 1.268 56.279 54.840 0.284 0.000 0.747 801 L CB -0.492 41.789 42.059 0.369 0.000 0.896 801 L HN 0.271 nan 8.230 nan 0.000 0.432 802 I N -0.657 120.070 120.570 0.262 0.000 2.179 802 I HA -0.340 3.831 4.170 0.002 0.000 0.242 802 I C 2.688 178.942 176.117 0.229 0.000 1.088 802 I CA 1.408 62.844 61.300 0.228 0.000 1.357 802 I CB -0.228 37.894 38.000 0.202 0.000 1.051 802 I HN 0.307 nan 8.210 nan 0.000 0.409 803 Q N -0.596 119.275 119.800 0.118 0.000 2.096 803 Q HA -0.243 4.099 4.340 0.002 0.000 0.204 803 Q C 2.160 178.324 176.000 0.272 0.000 0.982 803 Q CA 1.707 57.546 55.803 0.060 0.000 0.850 803 Q CB -0.202 28.441 28.738 -0.157 0.000 0.901 803 Q HN 0.490 nan 8.270 nan 0.000 0.422 804 Y N 0.006 120.439 120.300 0.223 0.000 2.373 804 Y HA -0.108 4.443 4.550 0.002 0.000 0.293 804 Y C 2.433 178.453 175.900 0.200 0.000 1.129 804 Y CA 1.203 59.425 58.100 0.204 0.000 1.226 804 Y CB 0.062 38.589 38.460 0.112 0.000 1.000 804 Y HN 0.150 nan 8.280 nan 0.000 0.549 805 S N -0.979 114.943 115.700 0.370 0.000 2.559 805 S HA -0.041 4.430 4.470 0.002 0.000 0.226 805 S C 1.716 176.410 174.600 0.157 0.000 1.000 805 S CA -0.290 58.028 58.200 0.197 0.000 0.948 805 S CB -1.029 62.264 63.200 0.154 0.000 0.870 805 S HN 0.615 nan 8.310 nan 0.000 0.497 806 W N 1.548 122.906 121.300 0.097 0.000 2.325 806 W HA -0.156 4.506 4.660 0.004 0.000 0.299 806 W C 1.511 178.072 176.519 0.070 0.000 1.215 806 W CA 1.191 58.583 57.345 0.078 0.000 1.244 806 W CB -0.958 28.550 29.460 0.081 0.000 1.140 806 W HN 0.418 nan 8.180 nan 0.000 0.523 807 M N 2.024 120.941 119.600 -1.138 0.000 2.175 807 M HA -0.122 4.359 4.480 0.002 0.000 0.264 807 M C 2.634 178.682 176.300 -0.421 0.000 1.063 807 M CA 2.461 57.106 55.300 -1.092 0.000 1.119 807 M CB -0.963 30.954 32.600 -1.137 0.000 1.377 807 M HN 0.014 nan 8.290 nan 0.000 0.415 808 S N -0.219 115.320 115.700 -0.267 0.000 2.368 808 S HA -0.081 4.390 4.470 0.002 0.000 0.225 808 S C 1.830 176.385 174.600 -0.075 0.000 1.030 808 S CA 1.401 59.507 58.200 -0.157 0.000 0.999 808 S CB -0.422 62.685 63.200 -0.154 0.000 0.844 808 S HN 0.591 nan 8.310 nan 0.000 0.459 809 L N 0.701 121.897 121.223 -0.045 0.000 2.141 809 L HA -0.032 4.309 4.340 0.002 0.000 0.209 809 L C 2.670 179.579 176.870 0.065 0.000 1.094 809 L CA 0.962 55.810 54.840 0.013 0.000 0.763 809 L CB -0.585 41.476 42.059 0.004 0.000 0.908 809 L HN 0.278 nan 8.230 nan 0.000 0.437 810 S N -0.169 115.546 115.700 0.024 0.000 2.345 810 S HA -0.189 4.282 4.470 0.002 0.000 0.220 810 S C 2.208 176.820 174.600 0.021 0.000 1.031 810 S CA 1.699 59.924 58.200 0.041 0.000 0.996 810 S CB -0.277 62.933 63.200 0.017 0.000 0.882 810 S HN 0.587 nan 8.310 nan 0.000 0.445 811 S N 0.838 116.525 115.700 -0.023 0.000 2.428 811 S HA -0.029 4.442 4.470 0.002 0.000 0.230 811 S C 1.672 176.297 174.600 0.042 0.000 1.014 811 S CA 0.570 58.744 58.200 -0.043 0.000 0.957 811 S CB -0.551 62.602 63.200 -0.079 0.000 0.784 811 S HN 0.396 nan 8.310 nan 0.000 0.499 812 F N 2.611 122.545 119.950 -0.026 0.000 2.146 812 F HA 0.237 4.765 4.527 0.001 0.000 0.298 812 F C 2.505 178.447 175.800 0.236 0.000 1.096 812 F CA 0.777 58.831 58.000 0.090 0.000 1.275 812 F CB -0.857 38.188 39.000 0.075 0.000 1.008 812 F HN 0.312 nan 8.300 nan 0.000 0.480 813 A N -0.035 122.946 122.820 0.268 0.000 1.969 813 A HA -0.107 4.214 4.320 0.002 0.000 0.218 813 A C 2.063 179.722 177.584 0.125 0.000 1.169 813 A CA 1.455 53.644 52.037 0.253 0.000 0.635 813 A CB -1.116 18.003 19.000 0.198 0.000 0.810 813 A HN 0.471 nan 8.150 nan 0.000 0.445 814 L N 0.016 121.245 121.223 0.010 0.000 2.017 814 L HA -0.106 4.235 4.340 0.002 0.000 0.208 814 L C 2.413 179.197 176.870 -0.144 0.000 1.073 814 L CA 2.720 57.479 54.840 -0.136 0.000 0.745 814 L CB -0.847 41.018 42.059 -0.323 0.000 0.894 814 L HN 0.253 nan 8.230 nan 0.000 0.432 815 S N -0.738 114.863 115.700 -0.165 0.000 2.383 815 S HA -0.229 4.242 4.470 0.002 0.000 0.229 815 S C 1.559 176.113 174.600 -0.077 0.000 1.030 815 S CA 1.420 59.457 58.200 -0.271 0.000 1.002 815 S CB -0.720 62.139 63.200 -0.568 0.000 0.829 815 S HN 0.724 nan 8.310 nan 0.000 0.467 816 W N 2.703 123.936 121.300 -0.112 0.000 2.378 816 W HA -0.113 4.548 4.660 0.001 0.000 0.313 816 W C 2.019 178.425 176.519 -0.188 0.000 1.197 816 W CA 1.124 58.372 57.345 -0.160 0.000 1.304 816 W CB -0.359 28.611 29.460 -0.816 0.000 1.148 816 W HN 0.242 nan 8.180 nan 0.000 0.494 817 R N 0.357 120.726 120.500 -0.218 0.000 2.096 817 R HA -0.135 4.206 4.340 0.002 0.000 0.235 817 R C 2.481 178.553 176.300 -0.379 0.000 1.127 817 R CA 1.924 57.828 56.100 -0.327 0.000 0.968 817 R CB -0.723 29.635 30.300 0.096 0.000 0.861 817 R HN 0.060 nan 8.270 nan 0.000 0.440 818 S N 0.303 115.902 115.700 -0.170 0.000 2.368 818 S HA -0.191 4.280 4.470 0.002 0.000 0.225 818 S C 1.582 176.085 174.600 -0.162 0.000 1.030 818 S CA 1.314 59.460 58.200 -0.090 0.000 0.999 818 S CB -0.366 62.806 63.200 -0.046 0.000 0.844 818 S HN 0.396 nan 8.310 nan 0.000 0.459 819 Y N 2.444 122.523 120.300 -0.368 0.000 2.133 819 Y HA -0.068 4.483 4.550 0.003 0.000 0.287 819 Y C 2.302 177.862 175.900 -0.566 0.000 1.134 819 Y CA 1.863 59.728 58.100 -0.391 0.000 1.133 819 Y CB -0.551 37.734 38.460 -0.293 0.000 0.987 819 Y HN 0.077 nan 8.280 nan 0.000 0.502 820 K N -1.035 118.710 120.400 -1.093 0.000 1.984 820 K HA -0.183 4.139 4.320 0.002 0.000 0.209 820 K C 1.788 177.837 176.600 -0.918 0.000 1.046 820 K CA 1.787 57.304 56.287 -1.283 0.000 0.934 820 K CB -0.412 31.125 32.500 -1.605 0.000 0.717 820 K HN 0.433 nan 8.250 nan 0.000 0.438 821 H N -1.053 117.645 119.070 -0.619 0.000 2.551 821 H HA 0.081 4.639 4.556 0.002 0.000 0.266 821 H C 0.725 175.842 175.328 -0.352 0.000 0.977 821 H CA 0.826 56.547 56.048 -0.546 0.000 1.163 821 H CB 0.821 30.030 29.762 -0.923 0.000 1.381 821 H HN 0.225 nan 8.280 nan 0.000 0.581 822 T N -0.444 113.982 114.554 -0.213 0.000 3.041 822 T HA 0.050 4.401 4.350 0.002 0.000 0.276 822 T C 0.260 174.879 174.700 -0.135 0.000 0.948 822 T CA -0.289 61.771 62.100 -0.067 0.000 0.885 822 T CB 0.351 69.273 68.868 0.090 0.000 1.175 822 T HN 0.338 nan 8.240 nan 0.000 0.529 823 N N 1.268 119.840 118.700 -0.212 0.000 2.754 823 N HA -0.182 4.559 4.740 0.002 0.000 0.248 823 N C 0.178 175.641 175.510 -0.078 0.000 1.093 823 N CA 0.559 53.505 53.050 -0.174 0.000 0.699 823 N CB -1.543 36.853 38.487 -0.152 0.000 1.016 823 N HN 0.222 nan 8.380 nan 0.000 0.552 824 S N -2.136 113.535 115.700 -0.049 0.000 3.561 824 S HA -0.324 4.147 4.470 0.002 0.000 0.318 824 S C 1.112 175.728 174.600 0.026 0.000 1.181 824 S CA 1.338 59.541 58.200 0.004 0.000 0.916 824 S CB -1.019 62.169 63.200 -0.020 0.000 0.966 824 S HN 0.771 nan 8.310 nan 0.000 0.550 825 Q N -1.089 118.625 119.800 -0.144 0.000 2.302 825 Q HA 0.255 4.597 4.340 0.002 0.000 0.202 825 Q C -0.076 175.578 176.000 -0.578 0.000 0.936 825 Q CA 0.868 56.416 55.803 -0.424 0.000 0.886 825 Q CB 0.334 28.647 28.738 -0.709 0.000 0.986 825 Q HN 0.536 nan 8.270 nan 0.000 0.487 826 F N -0.626 119.338 119.950 0.023 0.000 2.675 826 F HA 0.425 4.954 4.527 0.003 0.000 0.324 826 F C -0.745 175.072 175.800 0.028 0.000 1.106 826 F CA -1.138 56.870 58.000 0.014 0.000 0.970 826 F CB 1.159 40.204 39.000 0.074 0.000 1.385 826 F HN -0.241 nan 8.300 nan 0.000 0.489 827 L N 1.822 123.201 121.223 0.259 0.000 2.259 827 L HA 0.237 4.578 4.340 0.002 0.000 0.288 827 L C -1.113 175.801 176.870 0.072 0.000 1.051 827 L CA -0.550 54.310 54.840 0.033 0.000 0.824 827 L CB 0.421 42.445 42.059 -0.057 0.000 1.206 827 L HN 0.560 nan 8.230 nan 0.000 0.429 828 Y N 3.732 123.975 120.300 -0.095 0.000 2.636 828 Y HA 0.116 4.666 4.550 0.001 0.000 0.334 828 Y C 0.824 176.660 175.900 -0.106 0.000 1.286 828 Y CA -0.104 57.976 58.100 -0.033 0.000 1.688 828 Y CB -0.074 38.392 38.460 0.011 0.000 1.662 828 Y HN 0.500 nan 8.280 nan 0.000 0.465 829 F N 2.243 122.094 119.950 -0.166 0.000 2.134 829 F HA -0.006 4.522 4.527 0.002 0.000 0.299 829 F C 1.458 177.144 175.800 -0.189 0.000 1.097 829 F CA 1.327 59.212 58.000 -0.192 0.000 1.264 829 F CB -0.109 38.693 39.000 -0.330 0.000 1.001 829 F HN 0.415 nan 8.300 nan 0.000 0.479 830 A N -2.032 120.658 122.820 -0.216 0.000 2.601 830 A HA 0.475 4.796 4.320 0.002 0.000 0.291 830 A C -2.168 174.939 177.584 -0.794 0.000 1.075 830 A CA -1.009 50.806 52.037 -0.370 0.000 0.671 830 A CB 0.198 19.084 19.000 -0.190 0.000 1.277 830 A HN -0.166 nan 8.150 nan 0.000 0.417 831 P HA -0.119 nan 4.420 nan 0.000 0.218 831 P C 0.435 177.536 177.300 -0.332 0.000 1.148 831 P CA 1.867 64.610 63.100 -0.596 0.000 0.822 831 P CB 0.088 31.481 31.700 -0.512 0.000 0.784 832 D N -1.798 118.476 120.400 -0.209 0.000 2.340 832 D HA 0.076 4.717 4.640 0.002 0.000 0.217 832 D C 0.167 176.470 176.300 0.005 0.000 1.081 832 D CA 0.069 54.080 54.000 0.017 0.000 0.842 832 D CB -0.169 40.748 40.800 0.195 0.000 0.934 832 D HN 0.117 nan 8.370 nan 0.000 0.511 833 L N 1.076 122.201 121.223 -0.163 0.000 2.534 833 L HA 0.311 4.652 4.340 0.002 0.000 0.259 833 L C -1.688 175.111 176.870 -0.118 0.000 1.108 833 L CA -0.763 53.962 54.840 -0.190 0.000 0.905 833 L CB 1.639 43.580 42.059 -0.196 0.000 1.138 833 L HN -0.230 nan 8.230 nan 0.000 0.475 834 V N 4.313 124.173 119.914 -0.091 0.000 2.384 834 V HA 0.479 4.600 4.120 0.002 0.000 0.287 834 V C -0.284 175.896 176.094 0.142 0.000 1.020 834 V CA -0.427 61.867 62.300 -0.010 0.000 0.850 834 V CB 1.367 33.107 31.823 -0.138 0.000 0.987 834 V HN 0.357 nan 8.190 nan 0.000 0.436 835 F N 5.053 124.991 119.950 -0.020 0.000 2.404 835 F HA 0.505 5.033 4.527 0.001 0.000 0.345 835 F C 0.626 176.412 175.800 -0.023 0.000 1.110 835 F CA -1.056 56.932 58.000 -0.020 0.000 1.130 835 F CB 1.345 40.434 39.000 0.149 0.000 1.129 835 F HN 0.692 nan 8.300 nan 0.000 0.500 836 N N 1.295 120.002 118.700 0.012 0.000 2.592 836 N HA 0.223 4.964 4.740 0.002 0.000 0.292 836 N C 0.634 176.196 175.510 0.087 0.000 1.260 836 N CA -0.618 52.496 53.050 0.107 0.000 0.910 836 N CB 0.399 38.883 38.487 -0.006 0.000 1.257 836 N HN 0.343 nan 8.380 nan 0.000 0.569 837 E N 0.255 120.522 120.200 0.112 0.000 2.086 837 E HA -0.290 4.061 4.350 0.002 0.000 0.200 837 E C 1.191 177.838 176.600 0.078 0.000 1.012 837 E CA 1.477 57.931 56.400 0.090 0.000 0.812 837 E CB -0.178 29.609 29.700 0.144 0.000 0.743 837 E HN 0.823 nan 8.360 nan 0.000 0.453 838 E N 0.630 120.887 120.200 0.095 0.000 2.049 838 E HA -0.217 4.134 4.350 0.002 0.000 0.198 838 E C 1.970 178.554 176.600 -0.026 0.000 1.007 838 E CA 1.278 57.729 56.400 0.086 0.000 0.809 838 E CB 0.162 29.869 29.700 0.011 0.000 0.749 838 E HN -0.006 nan 8.360 nan 0.000 0.450 839 K N 0.067 120.340 120.400 -0.212 0.000 2.063 839 K HA -0.161 4.161 4.320 0.002 0.000 0.208 839 K C 2.210 178.636 176.600 -0.290 0.000 1.048 839 K CA 1.493 57.459 56.287 -0.535 0.000 0.928 839 K CB -0.385 31.338 32.500 -1.295 0.000 0.713 839 K HN 0.339 nan 8.250 nan 0.000 0.442 840 M N 0.051 119.639 119.600 -0.020 0.000 2.108 840 M HA -0.199 4.282 4.480 0.002 0.000 0.261 840 M C 2.142 178.558 176.300 0.194 0.000 1.066 840 M CA 1.520 56.925 55.300 0.175 0.000 1.107 840 M CB -0.482 32.179 32.600 0.102 0.000 1.356 840 M HN 0.209 nan 8.290 nan 0.000 0.406 841 H N 0.091 119.289 119.070 0.213 0.000 2.326 841 H HA -0.105 4.452 4.556 0.001 0.000 0.301 841 H C 2.028 177.378 175.328 0.037 0.000 1.081 841 H CA 1.486 57.574 56.048 0.068 0.000 1.334 841 H CB -0.463 29.249 29.762 -0.083 0.000 1.385 841 H HN 0.543 nan 8.280 nan 0.000 0.504 842 Q N 0.461 120.330 119.800 0.115 0.000 2.291 842 Q HA -0.084 4.257 4.340 0.002 0.000 0.205 842 Q C 2.362 178.399 176.000 0.061 0.000 0.970 842 Q CA 1.343 57.172 55.803 0.044 0.000 0.876 842 Q CB 0.054 28.770 28.738 -0.037 0.000 0.935 842 Q HN 0.423 nan 8.270 nan 0.000 0.455 843 S N -0.199 115.557 115.700 0.093 0.000 2.481 843 S HA 0.088 4.559 4.470 0.002 0.000 0.231 843 S C 1.409 176.115 174.600 0.176 0.000 0.996 843 S CA 0.443 58.736 58.200 0.156 0.000 0.942 843 S CB 0.043 63.402 63.200 0.265 0.000 0.768 843 S HN 0.419 nan 8.310 nan 0.000 0.520 844 A N 0.967 123.885 122.820 0.163 0.000 2.952 844 A HA -0.175 4.147 4.320 0.002 0.000 0.252 844 A C 0.746 178.390 177.584 0.100 0.000 1.323 844 A CA 1.263 53.407 52.037 0.178 0.000 0.957 844 A CB -2.707 16.438 19.000 0.240 0.000 1.130 844 A HN 1.328 nan 8.150 nan 0.000 0.799 845 M N -3.543 116.058 119.600 0.002 0.000 3.404 845 M HA 0.506 4.987 4.480 0.002 0.000 0.398 845 M C 0.432 176.677 176.300 -0.091 0.000 1.599 845 M CA -0.245 54.893 55.300 -0.271 0.000 0.696 845 M CB -0.165 32.112 32.600 -0.539 0.000 1.427 845 M HN 0.384 nan 8.290 nan 0.000 0.502 846 Y N 1.754 122.003 120.300 -0.085 0.000 2.128 846 Y HA -0.249 4.301 4.550 0.000 0.000 0.284 846 Y C 2.376 178.226 175.900 -0.082 0.000 1.154 846 Y CA 2.719 60.771 58.100 -0.080 0.000 1.149 846 Y CB 0.297 38.725 38.460 -0.053 0.000 0.976 846 Y HN 0.642 nan 8.280 nan 0.000 0.505 847 E N 0.466 120.617 120.200 -0.082 0.000 2.150 847 E HA -0.162 4.189 4.350 0.002 0.000 0.193 847 E C 1.942 178.429 176.600 -0.189 0.000 0.985 847 E CA 1.624 57.937 56.400 -0.145 0.000 0.814 847 E CB -0.561 29.123 29.700 -0.026 0.000 0.752 847 E HN 0.638 nan 8.360 nan 0.000 0.466 848 L N -0.519 120.588 121.223 -0.194 0.000 2.141 848 L HA -0.170 4.171 4.340 0.002 0.000 0.209 848 L C 2.499 179.274 176.870 -0.158 0.000 1.094 848 L CA 0.905 55.640 54.840 -0.176 0.000 0.763 848 L CB -0.367 41.557 42.059 -0.225 0.000 0.908 848 L HN 0.282 nan 8.230 nan 0.000 0.437 849 C N -0.488 118.706 119.300 -0.176 0.000 2.440 849 C HA -0.141 4.320 4.460 0.002 0.000 0.278 849 C C 2.836 177.714 174.990 -0.186 0.000 1.295 849 C CA 0.557 59.490 59.018 -0.142 0.000 1.738 849 C CB -0.694 26.984 27.740 -0.104 0.000 1.987 849 C HN 0.532 nan 8.230 nan 0.000 0.492 850 Q N 0.287 119.907 119.800 -0.299 0.000 2.124 850 Q HA -0.078 4.263 4.340 0.002 0.000 0.202 850 Q C 2.463 178.391 176.000 -0.120 0.000 0.977 850 Q CA 1.695 57.364 55.803 -0.223 0.000 0.850 850 Q CB -0.409 28.150 28.738 -0.298 0.000 0.901 850 Q HN 0.797 nan 8.270 nan 0.000 0.429 851 G N 0.757 109.476 108.800 -0.134 0.000 2.421 851 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 851 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 851 G C 1.397 176.218 174.900 -0.133 0.000 1.171 851 G CA 0.650 45.680 45.100 -0.116 0.000 0.775 851 G HN 0.178 nan 8.290 nan 0.000 0.543 852 M N -0.380 119.140 119.600 -0.133 0.000 2.175 852 M HA -0.021 4.460 4.480 0.002 0.000 0.264 852 M C 2.323 178.513 176.300 -0.184 0.000 1.063 852 M CA 1.163 56.365 55.300 -0.163 0.000 1.119 852 M CB -0.504 31.995 32.600 -0.170 0.000 1.377 852 M HN 0.389 nan 8.290 nan 0.000 0.415 853 H N 0.372 119.306 119.070 -0.227 0.000 2.389 853 H HA -0.119 4.438 4.556 0.002 0.000 0.299 853 H C 1.788 176.979 175.328 -0.227 0.000 1.081 853 H CA 1.153 57.071 56.048 -0.217 0.000 1.345 853 H CB 0.269 29.928 29.762 -0.171 0.000 1.393 853 H HN 0.350 nan 8.280 nan 0.000 0.520 854 Q N 0.353 119.960 119.800 -0.321 0.000 2.226 854 Q HA -0.108 4.233 4.340 0.002 0.000 0.204 854 Q C 2.447 178.218 176.000 -0.380 0.000 0.975 854 Q CA 0.533 56.126 55.803 -0.350 0.000 0.866 854 Q CB 0.065 28.684 28.738 -0.199 0.000 0.915 854 Q HN 0.561 nan 8.270 nan 0.000 0.440 855 I N 0.326 120.653 120.570 -0.407 0.000 2.286 855 I HA -0.161 4.010 4.170 0.002 0.000 0.245 855 I C 2.099 177.679 176.117 -0.896 0.000 1.104 855 I CA 0.935 61.905 61.300 -0.550 0.000 1.397 855 I CB -1.165 36.527 38.000 -0.513 0.000 1.072 855 I HN 0.044 nan 8.210 nan 0.000 0.417 856 S N 1.274 116.510 115.700 -0.773 0.000 2.368 856 S HA -0.106 4.365 4.470 0.002 0.000 0.225 856 S C 2.133 176.451 174.600 -0.469 0.000 1.030 856 S CA 1.088 58.889 58.200 -0.664 0.000 0.999 856 S CB -0.415 62.568 63.200 -0.361 0.000 0.844 856 S HN 0.375 nan 8.310 nan 0.000 0.459 857 L N 1.189 122.121 121.223 -0.485 0.000 2.079 857 L HA -0.192 4.149 4.340 0.002 0.000 0.210 857 L C 2.754 179.479 176.870 -0.242 0.000 1.081 857 L CA 1.328 55.962 54.840 -0.343 0.000 0.752 857 L CB -0.621 41.211 42.059 -0.379 0.000 0.896 857 L HN 0.385 nan 8.230 nan 0.000 0.433 858 Q N -0.575 119.064 119.800 -0.268 0.000 2.119 858 Q HA -0.154 4.187 4.340 0.002 0.000 0.201 858 Q C 2.265 178.235 176.000 -0.051 0.000 0.972 858 Q CA 1.411 57.129 55.803 -0.143 0.000 0.847 858 Q CB -0.107 28.557 28.738 -0.123 0.000 0.903 858 Q HN 0.503 nan 8.270 nan 0.000 0.433 859 F N -0.423 119.286 119.950 -0.401 0.000 2.161 859 F HA -0.254 4.273 4.527 0.001 0.000 0.300 859 F C 2.234 177.569 175.800 -0.775 0.000 1.089 859 F CA 0.301 57.877 58.000 -0.706 0.000 1.282 859 F CB 0.011 38.351 39.000 -1.099 0.000 1.010 859 F HN -0.032 nan 8.300 nan 0.000 0.485 860 V N 0.485 120.235 119.914 -0.273 0.000 2.270 860 V HA -0.320 3.801 4.120 0.002 0.000 0.245 860 V C 2.822 178.909 176.094 -0.013 0.000 1.043 860 V CA 2.479 64.775 62.300 -0.007 0.000 1.014 860 V CB -1.198 30.649 31.823 0.040 0.000 0.645 860 V HN 0.355 nan 8.190 nan 0.000 0.447 861 R N -0.246 120.227 120.500 -0.045 0.000 2.105 861 R HA -0.094 4.247 4.340 0.002 0.000 0.239 861 R C 2.031 178.322 176.300 -0.015 0.000 1.135 861 R CA 2.171 58.255 56.100 -0.026 0.000 0.967 861 R CB -1.256 29.021 30.300 -0.038 0.000 0.861 861 R HN 0.617 nan 8.270 nan 0.000 0.442 862 L N -0.480 120.725 121.223 -0.029 0.000 2.529 862 L HA 0.060 4.402 4.340 0.002 0.000 0.223 862 L C 0.228 177.092 176.870 -0.010 0.000 1.113 862 L CA -0.106 54.722 54.840 -0.019 0.000 0.861 862 L CB 0.246 42.290 42.059 -0.025 0.000 1.012 862 L HN 0.344 nan 8.230 nan 0.000 0.461 863 Q N 0.661 120.461 119.800 0.001 0.000 2.451 863 Q HA -0.212 4.129 4.340 0.002 0.000 0.305 863 Q C -0.129 175.926 176.000 0.091 0.000 1.345 863 Q CA 0.533 56.396 55.803 0.100 0.000 0.854 863 Q CB -1.965 26.824 28.738 0.085 0.000 1.162 863 Q HN 0.291 nan 8.270 nan 0.000 0.440 864 L N 0.821 122.019 121.223 -0.042 0.000 2.543 864 L HA 0.059 4.400 4.340 0.002 0.000 0.285 864 L C 1.021 178.024 176.870 0.221 0.000 1.236 864 L CA 1.402 56.216 54.840 -0.043 0.000 0.871 864 L CB 0.646 42.476 42.059 -0.381 0.000 1.121 864 L HN 0.379 nan 8.230 nan 0.000 0.501 865 T N 1.216 115.867 114.554 0.161 0.000 2.943 865 T HA 0.238 4.589 4.350 0.002 0.000 0.284 865 T C 0.856 175.685 174.700 0.215 0.000 1.015 865 T CA -0.277 61.972 62.100 0.249 0.000 1.042 865 T CB 0.579 69.533 68.868 0.144 0.000 1.055 865 T HN 0.534 nan 8.240 nan 0.000 0.500 866 F N 1.100 121.145 119.950 0.158 0.000 2.216 866 F HA -0.021 4.506 4.527 0.001 0.000 0.300 866 F C 2.071 177.807 175.800 -0.106 0.000 1.085 866 F CA 1.495 59.438 58.000 -0.095 0.000 1.326 866 F CB -0.121 38.953 39.000 0.123 0.000 1.027 866 F HN 0.679 nan 8.300 nan 0.000 0.497 867 E N 0.713 120.902 120.200 -0.018 0.000 2.031 867 E HA -0.205 4.146 4.350 0.002 0.000 0.193 867 E C 2.054 178.548 176.600 -0.176 0.000 0.994 867 E CA 1.896 58.235 56.400 -0.102 0.000 0.800 867 E CB -0.408 29.302 29.700 0.016 0.000 0.752 867 E HN 0.520 nan 8.360 nan 0.000 0.447 868 E N -0.384 119.748 120.200 -0.113 0.000 2.085 868 E HA -0.247 4.104 4.350 0.002 0.000 0.194 868 E C 1.961 178.452 176.600 -0.182 0.000 0.994 868 E CA 1.225 57.558 56.400 -0.112 0.000 0.801 868 E CB -0.320 29.337 29.700 -0.072 0.000 0.743 868 E HN 0.296 nan 8.360 nan 0.000 0.453 869 Y N 2.232 122.260 120.300 -0.453 0.000 2.053 869 Y HA -0.303 4.248 4.550 0.001 0.000 0.277 869 Y C 2.708 178.333 175.900 -0.457 0.000 1.159 869 Y CA 2.357 60.097 58.100 -0.600 0.000 1.125 869 Y CB -0.981 36.665 38.460 -1.357 0.000 0.969 869 Y HN 0.099 nan 8.280 nan 0.000 0.492 870 T N -1.176 112.837 114.554 -0.902 0.000 2.759 870 T HA -0.242 4.109 4.350 0.002 0.000 0.269 870 T C 2.004 176.446 174.700 -0.431 0.000 1.042 870 T CA 2.036 63.654 62.100 -0.804 0.000 1.140 870 T CB -1.032 67.439 68.868 -0.663 0.000 0.864 870 T HN 0.473 nan 8.240 nan 0.000 0.455 871 I N 0.743 121.142 120.570 -0.285 0.000 2.202 871 I HA -0.091 4.080 4.170 0.002 0.000 0.242 871 I C 2.877 178.885 176.117 -0.181 0.000 1.091 871 I CA 1.428 62.649 61.300 -0.133 0.000 1.368 871 I CB -0.376 37.602 38.000 -0.036 0.000 1.058 871 I HN 0.216 nan 8.210 nan 0.000 0.410 872 M N 0.245 119.718 119.600 -0.212 0.000 2.159 872 M HA -0.236 4.245 4.480 0.002 0.000 0.263 872 M C 2.359 178.415 176.300 -0.406 0.000 1.063 872 M CA 1.696 56.848 55.300 -0.248 0.000 1.110 872 M CB -0.423 32.099 32.600 -0.130 0.000 1.374 872 M HN 0.089 nan 8.290 nan 0.000 0.411 873 K N 0.472 120.629 120.400 -0.404 0.000 2.097 873 K HA -0.116 4.205 4.320 0.002 0.000 0.206 873 K C 1.623 178.075 176.600 -0.246 0.000 1.049 873 K CA 1.139 57.186 56.287 -0.400 0.000 0.933 873 K CB 0.021 32.213 32.500 -0.514 0.000 0.717 873 K HN 0.117 nan 8.250 nan 0.000 0.442 874 V N 1.463 121.246 119.914 -0.217 0.000 2.358 874 V HA -0.233 3.888 4.120 0.002 0.000 0.246 874 V C 2.229 178.164 176.094 -0.266 0.000 1.047 874 V CA 1.578 63.726 62.300 -0.253 0.000 1.035 874 V CB -0.349 31.120 31.823 -0.591 0.000 0.658 874 V HN 0.339 nan 8.190 nan 0.000 0.452 875 L N -0.731 120.355 121.223 -0.229 0.000 2.127 875 L HA -0.197 4.144 4.340 0.002 0.000 0.211 875 L C 2.373 179.162 176.870 -0.135 0.000 1.089 875 L CA 1.407 56.170 54.840 -0.127 0.000 0.757 875 L CB -0.503 41.532 42.059 -0.041 0.000 0.899 875 L HN 0.327 nan 8.230 nan 0.000 0.434 876 L N -0.743 120.341 121.223 -0.232 0.000 2.093 876 L HA -0.220 4.121 4.340 0.002 0.000 0.208 876 L C 2.530 179.339 176.870 -0.102 0.000 1.085 876 L CA 0.618 55.315 54.840 -0.239 0.000 0.755 876 L CB -0.443 41.385 42.059 -0.384 0.000 0.904 876 L HN 0.264 nan 8.230 nan 0.000 0.435 877 L N 0.126 121.312 121.223 -0.062 0.000 2.187 877 L HA -0.163 4.178 4.340 0.002 0.000 0.213 877 L C 1.519 178.451 176.870 0.103 0.000 1.100 877 L CA 1.805 56.658 54.840 0.022 0.000 0.765 877 L CB -0.240 41.801 42.059 -0.030 0.000 0.904 877 L HN 0.181 nan 8.230 nan 0.000 0.437 878 L N -1.221 120.064 121.223 0.104 0.000 2.984 878 L HA 0.255 4.596 4.340 0.002 0.000 0.246 878 L C 1.338 178.336 176.870 0.212 0.000 1.268 878 L CA -0.116 54.898 54.840 0.290 0.000 1.054 878 L CB -0.172 42.055 42.059 0.280 0.000 1.393 878 L HN -0.001 nan 8.230 nan 0.000 0.532 879 S N -1.020 114.729 115.700 0.082 0.000 2.503 879 S HA 0.106 4.577 4.470 0.002 0.000 0.215 879 S C 0.731 175.374 174.600 0.072 0.000 1.003 879 S CA 0.263 58.483 58.200 0.032 0.000 0.910 879 S CB 0.429 63.570 63.200 -0.100 0.000 0.790 879 S HN 0.360 nan 8.310 nan 0.000 0.514 880 T N 2.973 117.542 114.554 0.025 0.000 2.881 880 T HA 0.657 5.008 4.350 0.002 0.000 0.291 880 T C -0.383 174.167 174.700 -0.249 0.000 0.990 880 T CA -0.587 61.434 62.100 -0.133 0.000 0.976 880 T CB 1.348 70.126 68.868 -0.150 0.000 0.970 880 T HN 0.322 nan 8.240 nan 0.000 0.438 881 I N 0.118 120.486 120.570 -0.336 0.000 3.108 881 I HA 0.790 4.961 4.170 0.002 0.000 0.312 881 I C -3.143 172.779 176.117 -0.326 0.000 1.095 881 I CA -3.660 57.444 61.300 -0.327 0.000 1.000 881 I CB 2.033 39.806 38.000 -0.377 0.000 1.229 881 I HN 0.223 nan 8.210 nan 0.000 0.454 882 P HA 0.080 nan 4.420 nan 0.000 0.268 882 P C 0.099 177.352 177.300 -0.079 0.000 1.204 882 P CA -0.125 62.952 63.100 -0.039 0.000 0.768 882 P CB 0.751 32.474 31.700 0.038 0.000 0.842 883 K N 2.773 123.137 120.400 -0.060 0.000 2.089 883 K HA -0.260 4.061 4.320 0.002 0.000 0.210 883 K C 0.787 177.367 176.600 -0.033 0.000 1.048 883 K CA 1.986 58.244 56.287 -0.049 0.000 0.926 883 K CB -0.183 32.301 32.500 -0.027 0.000 0.714 883 K HN 0.389 nan 8.250 nan 0.000 0.448 884 D N -0.776 119.611 120.400 -0.021 0.000 2.194 884 D HA 0.093 4.734 4.640 0.002 0.000 0.204 884 D C 0.824 177.110 176.300 -0.023 0.000 0.964 884 D CA 1.265 55.257 54.000 -0.015 0.000 0.846 884 D CB 0.483 41.279 40.800 -0.006 0.000 0.962 884 D HN 0.500 nan 8.370 nan 0.000 0.490 885 G N -0.810 107.967 108.800 -0.038 0.000 2.392 885 G HA2 0.005 3.966 3.960 0.002 0.000 0.677 885 G HA3 0.005 3.966 3.960 0.002 0.000 0.677 885 G C -1.060 173.803 174.900 -0.062 0.000 1.334 885 G CA -0.918 44.147 45.100 -0.059 0.000 0.961 885 G HN 0.096 nan 8.290 nan 0.000 0.616 886 L N 0.398 121.563 121.223 -0.096 0.000 2.454 886 L HA 0.673 5.014 4.340 0.002 0.000 0.256 886 L C 2.435 179.281 176.870 -0.040 0.000 1.136 886 L CA 0.016 54.804 54.840 -0.086 0.000 0.804 886 L CB 0.231 42.197 42.059 -0.154 0.000 1.181 886 L HN 1.124 nan 8.230 nan 0.000 0.469 887 K N -0.061 120.319 120.400 -0.033 0.000 2.032 887 K HA -0.059 4.262 4.320 0.002 0.000 0.209 887 K C 1.153 177.749 176.600 -0.007 0.000 1.048 887 K CA 1.961 58.236 56.287 -0.020 0.000 0.927 887 K CB -0.746 31.740 32.500 -0.024 0.000 0.712 887 K HN 0.562 nan 8.250 nan 0.000 0.441 888 S N 0.871 116.570 115.700 -0.000 0.000 2.912 888 S HA 0.197 4.668 4.470 0.002 0.000 0.184 888 S C 0.861 175.503 174.600 0.071 0.000 1.390 888 S CA -0.377 57.838 58.200 0.025 0.000 1.088 888 S CB 1.097 64.308 63.200 0.019 0.000 1.284 888 S HN 0.499 nan 8.310 nan 0.000 0.502 889 Q N 3.197 123.035 119.800 0.063 0.000 2.096 889 Q HA -0.100 4.241 4.340 0.002 0.000 0.204 889 Q C 2.074 178.172 176.000 0.164 0.000 0.982 889 Q CA 2.204 58.076 55.803 0.116 0.000 0.850 889 Q CB -0.502 28.277 28.738 0.069 0.000 0.901 889 Q HN 0.718 nan 8.270 nan 0.000 0.422 890 A N 0.199 123.074 122.820 0.093 0.000 1.865 890 A HA -0.122 4.199 4.320 0.002 0.000 0.217 890 A C 2.301 179.924 177.584 0.065 0.000 1.191 890 A CA 2.269 54.346 52.037 0.067 0.000 0.623 890 A CB -1.322 17.700 19.000 0.037 0.000 0.826 890 A HN 0.523 nan 8.150 nan 0.000 0.444 891 A N -1.328 121.535 122.820 0.070 0.000 1.933 891 A HA -0.029 4.292 4.320 0.002 0.000 0.218 891 A C 2.069 179.702 177.584 0.083 0.000 1.175 891 A CA 1.594 53.665 52.037 0.056 0.000 0.628 891 A CB -0.706 18.321 19.000 0.045 0.000 0.814 891 A HN 0.805 nan 8.150 nan 0.000 0.444 892 F N 1.093 121.047 119.950 0.007 0.000 2.084 892 F HA -0.142 4.386 4.527 0.001 0.000 0.296 892 F C 2.120 177.941 175.800 0.036 0.000 1.111 892 F CA 2.103 60.117 58.000 0.024 0.000 1.224 892 F CB -0.273 38.738 39.000 0.018 0.000 0.991 892 F HN 0.321 nan 8.300 nan 0.000 0.471 893 E N 0.051 120.131 120.200 -0.199 0.000 2.265 893 E HA -0.243 4.108 4.350 0.002 0.000 0.196 893 E C 1.997 178.465 176.600 -0.220 0.000 0.996 893 E CA 1.138 57.361 56.400 -0.295 0.000 0.832 893 E CB -0.316 29.368 29.700 -0.027 0.000 0.756 893 E HN 0.668 nan 8.360 nan 0.000 0.491 894 E N 1.171 121.291 120.200 -0.132 0.000 2.008 894 E HA -0.172 4.180 4.350 0.002 0.000 0.191 894 E C 2.198 178.739 176.600 -0.097 0.000 0.986 894 E CA 0.752 57.101 56.400 -0.085 0.000 0.807 894 E CB -0.060 29.614 29.700 -0.042 0.000 0.766 894 E HN 0.166 nan 8.360 nan 0.000 0.450 895 M N 0.773 120.324 119.600 -0.081 0.000 2.149 895 M HA -0.241 4.240 4.480 0.002 0.000 0.261 895 M C 2.383 178.705 176.300 0.036 0.000 1.064 895 M CA 1.702 57.000 55.300 -0.004 0.000 1.102 895 M CB -0.146 32.513 32.600 0.098 0.000 1.369 895 M HN -0.033 nan 8.290 nan 0.000 0.408 896 R N 0.104 120.501 120.500 -0.171 0.000 2.070 896 R HA -0.149 4.192 4.340 0.002 0.000 0.233 896 R C 2.139 178.418 176.300 -0.035 0.000 1.137 896 R CA 2.659 58.656 56.100 -0.172 0.000 0.945 896 R CB -0.671 29.309 30.300 -0.532 0.000 0.845 896 R HN 0.648 nan 8.270 nan 0.000 0.430 897 T N -1.396 113.111 114.554 -0.079 0.000 2.759 897 T HA -0.114 4.237 4.350 0.002 0.000 0.269 897 T C 1.537 176.236 174.700 -0.003 0.000 1.042 897 T CA 1.751 63.842 62.100 -0.015 0.000 1.140 897 T CB -0.642 68.207 68.868 -0.032 0.000 0.864 897 T HN 0.445 nan 8.240 nan 0.000 0.455 898 N N 0.254 118.920 118.700 -0.056 0.000 2.120 898 N HA -0.068 4.673 4.740 0.002 0.000 0.188 898 N C 1.683 177.104 175.510 -0.149 0.000 1.024 898 N CA 1.237 54.209 53.050 -0.130 0.000 0.852 898 N CB -0.298 38.052 38.487 -0.229 0.000 1.003 898 N HN 0.344 nan 8.380 nan 0.000 0.424 899 Y N 1.417 121.706 120.300 -0.019 0.000 2.293 899 Y HA -0.040 4.510 4.550 0.002 0.000 0.291 899 Y C 2.098 178.022 175.900 0.041 0.000 1.137 899 Y CA 0.731 58.828 58.100 -0.005 0.000 1.202 899 Y CB -0.194 38.252 38.460 -0.022 0.000 0.990 899 Y HN 0.080 nan 8.280 nan 0.000 0.537 900 I N -0.197 120.503 120.570 0.217 0.000 2.226 900 I HA -0.340 3.831 4.170 0.002 0.000 0.245 900 I C 2.195 178.443 176.117 0.217 0.000 1.100 900 I CA 1.514 62.978 61.300 0.273 0.000 1.374 900 I CB -0.350 37.849 38.000 0.331 0.000 1.057 900 I HN 0.144 nan 8.210 nan 0.000 0.413 901 K N 0.356 120.817 120.400 0.100 0.000 2.097 901 K HA -0.240 4.081 4.320 0.002 0.000 0.206 901 K C 2.045 178.649 176.600 0.007 0.000 1.049 901 K CA 1.408 57.708 56.287 0.021 0.000 0.933 901 K CB -0.107 32.380 32.500 -0.021 0.000 0.717 901 K HN 0.101 nan 8.250 nan 0.000 0.442 902 E N 0.918 121.125 120.200 0.012 0.000 2.118 902 E HA -0.176 4.175 4.350 0.002 0.000 0.195 902 E C 1.691 178.316 176.600 0.042 0.000 0.992 902 E CA 0.714 57.116 56.400 0.003 0.000 0.804 902 E CB -0.076 29.622 29.700 -0.003 0.000 0.741 902 E HN 0.085 nan 8.360 nan 0.000 0.458 903 L N 0.492 121.780 121.223 0.109 0.000 2.056 903 L HA -0.076 4.265 4.340 0.002 0.000 0.207 903 L C 2.324 179.288 176.870 0.157 0.000 1.078 903 L CA 1.896 56.821 54.840 0.141 0.000 0.749 903 L CB -0.590 41.587 42.059 0.196 0.000 0.901 903 L HN 0.026 nan 8.230 nan 0.000 0.433 904 R N 0.386 120.953 120.500 0.112 0.000 2.103 904 R HA -0.198 4.143 4.340 0.002 0.000 0.242 904 R C 2.320 178.527 176.300 -0.156 0.000 1.142 904 R CA 2.528 58.526 56.100 -0.170 0.000 0.960 904 R CB -0.594 29.468 30.300 -0.398 0.000 0.858 904 R HN 0.328 nan 8.270 nan 0.000 0.439 905 K N 0.301 120.643 120.400 -0.096 0.000 2.057 905 K HA -0.023 4.298 4.320 0.002 0.000 0.207 905 K C 2.120 178.682 176.600 -0.064 0.000 1.049 905 K CA 1.607 57.840 56.287 -0.089 0.000 0.931 905 K CB -0.663 31.800 32.500 -0.062 0.000 0.714 905 K HN 0.179 nan 8.250 nan 0.000 0.440 906 M N 1.243 120.825 119.600 -0.029 0.000 2.059 906 M HA -0.112 4.369 4.480 0.002 0.000 0.259 906 M C 2.460 178.746 176.300 -0.023 0.000 1.072 906 M CA 2.050 57.341 55.300 -0.016 0.000 1.117 906 M CB -0.689 31.911 32.600 -0.000 0.000 1.320 906 M HN 0.396 nan 8.290 nan 0.000 0.408 907 V N -3.740 116.165 119.914 -0.014 0.000 3.078 907 V HA -0.115 4.007 4.120 0.002 0.000 0.265 907 V C 1.933 177.977 176.094 -0.082 0.000 1.122 907 V CA 1.857 64.145 62.300 -0.020 0.000 1.141 907 V CB -1.663 30.184 31.823 0.040 0.000 0.735 907 V HN 0.413 nan 8.190 nan 0.000 0.498 908 T N -0.413 114.067 114.554 -0.123 0.000 3.065 908 T HA 0.273 4.624 4.350 0.002 0.000 0.252 908 T C 0.950 175.589 174.700 -0.101 0.000 1.099 908 T CA 1.068 63.068 62.100 -0.166 0.000 1.063 908 T CB -0.282 68.455 68.868 -0.218 0.000 0.948 908 T HN 0.896 nan 8.240 nan 0.000 0.506 915 G N -0.696 108.146 108.800 0.069 0.000 5.347 915 G HA2 0.019 3.980 3.960 0.002 0.000 0.299 915 G HA3 0.019 3.980 3.960 0.002 0.000 0.299 915 G C 1.446 176.404 174.900 0.097 0.000 1.492 915 G CA 2.489 47.649 45.100 0.099 0.000 0.991 915 G HN 2.069 nan 8.290 nan 0.000 0.749 916 Q N 0.664 120.488 119.800 0.039 0.000 2.360 916 Q HA 0.546 4.887 4.340 0.002 0.000 0.202 916 Q C 2.732 178.743 176.000 0.019 0.000 0.915 916 Q CA 1.936 57.766 55.803 0.045 0.000 0.943 916 Q CB -0.268 28.488 28.738 0.029 0.000 1.064 916 Q HN 1.984 nan 8.270 nan 0.000 0.511 917 S N -1.284 114.371 115.700 -0.075 0.000 2.355 917 S HA -0.174 4.297 4.470 0.002 0.000 0.222 917 S C 1.772 176.276 174.600 -0.160 0.000 1.031 917 S CA 1.197 59.278 58.200 -0.199 0.000 0.993 917 S CB -0.773 62.172 63.200 -0.425 0.000 0.859 917 S HN 0.815 nan 8.310 nan 0.000 0.453 918 W N 2.028 123.369 121.300 0.069 0.000 2.358 918 W HA -0.014 4.646 4.660 0.000 0.000 0.303 918 W C 3.028 179.650 176.519 0.172 0.000 1.208 918 W CA 0.917 58.324 57.345 0.103 0.000 1.274 918 W CB -0.358 29.131 29.460 0.047 0.000 1.138 918 W HN 0.413 nan 8.180 nan 0.000 0.515 919 Q N 0.854 120.844 119.800 0.316 0.000 2.084 919 Q HA -0.263 4.078 4.340 0.002 0.000 0.202 919 Q C 2.313 178.476 176.000 0.270 0.000 0.978 919 Q CA 1.704 57.658 55.803 0.252 0.000 0.844 919 Q CB -0.164 28.667 28.738 0.154 0.000 0.898 919 Q HN 0.083 nan 8.270 nan 0.000 0.426 920 R N -0.046 120.564 120.500 0.183 0.000 2.080 920 R HA -0.176 4.165 4.340 0.002 0.000 0.236 920 R C 1.979 178.364 176.300 0.142 0.000 1.137 920 R CA 1.943 58.118 56.100 0.125 0.000 0.943 920 R CB -1.058 29.284 30.300 0.069 0.000 0.846 920 R HN 0.370 nan 8.270 nan 0.000 0.431 921 F N 0.245 120.221 119.950 0.044 0.000 2.091 921 F HA -0.277 4.251 4.527 0.002 0.000 0.299 921 F C 2.072 177.912 175.800 0.067 0.000 1.103 921 F CA 2.153 60.170 58.000 0.029 0.000 1.228 921 F CB -0.797 38.236 39.000 0.054 0.000 0.984 921 F HN 0.271 nan 8.300 nan 0.000 0.477 922 Y N 0.867 121.248 120.300 0.135 0.000 2.242 922 Y HA -0.190 4.360 4.550 -0.001 0.000 0.291 922 Y C 2.332 178.176 175.900 -0.094 0.000 1.137 922 Y CA 1.929 60.047 58.100 0.031 0.000 1.181 922 Y CB -0.820 37.711 38.460 0.118 0.000 0.989 922 Y HN 0.237 nan 8.280 nan 0.000 0.527 923 Q N 0.175 119.877 119.800 -0.164 0.000 2.119 923 Q HA -0.121 4.220 4.340 0.002 0.000 0.201 923 Q C 2.231 178.059 176.000 -0.286 0.000 0.972 923 Q CA 1.825 57.464 55.803 -0.275 0.000 0.847 923 Q CB -0.092 28.630 28.738 -0.027 0.000 0.903 923 Q HN 0.548 nan 8.270 nan 0.000 0.433 924 L N -0.013 121.052 121.223 -0.263 0.000 2.072 924 L HA -0.109 4.232 4.340 0.002 0.000 0.205 924 L C 2.646 179.276 176.870 -0.401 0.000 1.079 924 L CA 1.525 56.203 54.840 -0.271 0.000 0.752 924 L CB -0.940 40.966 42.059 -0.255 0.000 0.906 924 L HN 0.372 nan 8.230 nan 0.000 0.436 925 T N -2.720 111.459 114.554 -0.626 0.000 2.867 925 T HA -0.181 4.171 4.350 0.002 0.000 0.268 925 T C 1.867 176.388 174.700 -0.298 0.000 1.057 925 T CA 0.952 62.583 62.100 -0.782 0.000 1.136 925 T CB -0.116 68.069 68.868 -1.138 0.000 0.874 925 T HN -0.014 nan 8.240 nan 0.000 0.466 926 K N 1.071 121.275 120.400 -0.327 0.000 2.097 926 K HA 0.235 4.556 4.320 0.002 0.000 0.205 926 K C 2.088 178.599 176.600 -0.148 0.000 1.050 926 K CA 0.723 56.836 56.287 -0.289 0.000 0.938 926 K CB -0.757 31.332 32.500 -0.686 0.000 0.718 926 K HN 0.466 nan 8.250 nan 0.000 0.442 927 L N 0.022 121.150 121.223 -0.159 0.000 2.109 927 L HA -0.051 4.291 4.340 0.002 0.000 0.207 927 L C 1.779 178.624 176.870 -0.042 0.000 1.086 927 L CA 0.954 55.758 54.840 -0.060 0.000 0.760 927 L CB -0.082 41.982 42.059 0.008 0.000 0.910 927 L HN 0.177 nan 8.230 nan 0.000 0.437 928 L N -0.296 120.870 121.223 -0.094 0.000 2.046 928 L HA -0.234 4.107 4.340 0.002 0.000 0.208 928 L C 2.144 178.946 176.870 -0.113 0.000 1.077 928 L CA 1.234 55.996 54.840 -0.130 0.000 0.747 928 L CB -0.699 41.293 42.059 -0.111 0.000 0.896 928 L HN 0.292 nan 8.230 nan 0.000 0.432 929 D N -0.444 119.979 120.400 0.039 0.000 2.144 929 D HA -0.149 4.492 4.640 0.002 0.000 0.199 929 D C 2.380 178.751 176.300 0.118 0.000 0.984 929 D CA 1.594 55.681 54.000 0.145 0.000 0.834 929 D CB -0.105 40.941 40.800 0.410 0.000 0.955 929 D HN 0.318 nan 8.370 nan 0.000 0.465 930 S N -0.272 115.464 115.700 0.060 0.000 2.469 930 S HA -0.120 4.352 4.470 0.002 0.000 0.238 930 S C 1.870 176.473 174.600 0.005 0.000 0.998 930 S CA 0.555 58.784 58.200 0.049 0.000 0.957 930 S CB -0.198 63.006 63.200 0.007 0.000 0.764 930 S HN 0.056 nan 8.310 nan 0.000 0.514 931 M N 1.407 120.959 119.600 -0.079 0.000 2.213 931 M HA -0.029 4.452 4.480 0.002 0.000 0.263 931 M C 1.896 178.129 176.300 -0.112 0.000 1.062 931 M CA 1.405 56.629 55.300 -0.128 0.000 1.105 931 M CB -1.581 30.880 32.600 -0.233 0.000 1.385 931 M HN 0.540 nan 8.290 nan 0.000 0.417 932 H N -0.068 118.966 119.070 -0.059 0.000 2.353 932 H HA -0.147 4.409 4.556 0.001 0.000 0.300 932 H C 1.651 176.987 175.328 0.013 0.000 1.090 932 H CA 1.277 57.293 56.048 -0.053 0.000 1.327 932 H CB 0.185 29.887 29.762 -0.101 0.000 1.383 932 H HN 0.320 nan 8.280 nan 0.000 0.508 933 D N 0.146 120.651 120.400 0.176 0.000 2.149 933 D HA -0.108 4.533 4.640 0.002 0.000 0.201 933 D C 2.131 178.456 176.300 0.043 0.000 0.972 933 D CA 0.381 54.444 54.000 0.106 0.000 0.835 933 D CB -0.208 40.647 40.800 0.091 0.000 0.966 933 D HN 0.192 nan 8.370 nan 0.000 0.476 934 L N 0.516 121.748 121.223 0.015 0.000 2.027 934 L HA -0.106 4.235 4.340 0.002 0.000 0.206 934 L C 2.126 178.971 176.870 -0.043 0.000 1.074 934 L CA 1.334 56.158 54.840 -0.026 0.000 0.745 934 L CB -0.457 41.574 42.059 -0.047 0.000 0.898 934 L HN -0.144 nan 8.230 nan 0.000 0.433 935 V N -1.053 118.834 119.914 -0.045 0.000 2.515 935 V HA -0.228 3.894 4.120 0.002 0.000 0.250 935 V C 2.761 178.814 176.094 -0.068 0.000 1.058 935 V CA 1.623 63.873 62.300 -0.083 0.000 1.064 935 V CB -0.546 31.225 31.823 -0.086 0.000 0.675 935 V HN 0.631 nan 8.190 nan 0.000 0.461 936 S N -0.057 115.638 115.700 -0.009 0.000 2.368 936 S HA -0.224 4.247 4.470 0.002 0.000 0.225 936 S C 1.739 176.328 174.600 -0.019 0.000 1.030 936 S CA 1.872 60.072 58.200 0.001 0.000 0.999 936 S CB -0.346 62.881 63.200 0.045 0.000 0.844 936 S HN 0.651 nan 8.310 nan 0.000 0.459 937 D N 1.129 121.521 120.400 -0.012 0.000 2.149 937 D HA 0.017 4.658 4.640 0.002 0.000 0.201 937 D C 1.965 178.262 176.300 -0.005 0.000 0.972 937 D CA 0.719 54.718 54.000 -0.002 0.000 0.835 937 D CB -0.363 40.431 40.800 -0.010 0.000 0.966 937 D HN 0.389 nan 8.370 nan 0.000 0.476 938 L N 0.198 121.393 121.223 -0.047 0.000 2.093 938 L HA -0.104 4.237 4.340 0.002 0.000 0.208 938 L C 2.473 179.306 176.870 -0.062 0.000 1.085 938 L CA 0.635 55.449 54.840 -0.042 0.000 0.755 938 L CB -0.260 41.735 42.059 -0.107 0.000 0.904 938 L HN 0.027 nan 8.230 nan 0.000 0.435 939 L N -0.491 120.607 121.223 -0.208 0.000 2.109 939 L HA -0.188 4.154 4.340 0.002 0.000 0.207 939 L C 2.578 179.091 176.870 -0.596 0.000 1.086 939 L CA 1.006 55.532 54.840 -0.523 0.000 0.760 939 L CB -0.368 41.335 42.059 -0.594 0.000 0.910 939 L HN 0.318 nan 8.230 nan 0.000 0.437 940 E N 0.225 120.311 120.200 -0.190 0.000 2.077 940 E HA -0.291 4.060 4.350 0.002 0.000 0.193 940 E C 2.112 178.820 176.600 0.181 0.000 0.989 940 E CA 1.475 57.893 56.400 0.030 0.000 0.800 940 E CB -0.109 29.645 29.700 0.091 0.000 0.746 940 E HN 0.383 nan 8.360 nan 0.000 0.452 941 F N 0.550 120.529 119.950 0.048 0.000 2.206 941 F HA -0.139 4.390 4.527 0.003 0.000 0.298 941 F C 2.347 178.300 175.800 0.255 0.000 1.090 941 F CA 1.281 59.383 58.000 0.170 0.000 1.323 941 F CB -0.529 38.539 39.000 0.114 0.000 1.028 941 F HN 0.248 nan 8.300 nan 0.000 0.492 942 C N 0.305 119.737 119.300 0.219 0.000 2.432 942 C HA -0.189 4.272 4.460 0.002 0.000 0.277 942 C C 2.846 178.038 174.990 0.337 0.000 1.249 942 C CA 1.027 60.195 59.018 0.250 0.000 1.725 942 C CB -1.703 26.150 27.740 0.188 0.000 2.028 942 C HN 0.465 nan 8.230 nan 0.000 0.477 943 F N 0.198 120.275 119.950 0.212 0.000 2.171 943 F HA 0.014 4.543 4.527 0.003 0.000 0.300 943 F C 2.270 178.183 175.800 0.189 0.000 1.090 943 F CA 1.363 59.468 58.000 0.173 0.000 1.293 943 F CB -1.948 37.144 39.000 0.153 0.000 1.013 943 F HN 0.397 nan 8.300 nan 0.000 0.486 944 Y N 1.727 122.168 120.300 0.235 0.000 2.114 944 Y HA -0.270 4.282 4.550 0.003 0.000 0.284 944 Y C 2.761 178.689 175.900 0.046 0.000 1.143 944 Y CA 2.499 60.661 58.100 0.104 0.000 1.135 944 Y CB -0.970 37.506 38.460 0.027 0.000 0.980 944 Y HN 0.129 nan 8.280 nan 0.000 0.499 945 T N -1.980 112.490 114.554 -0.139 0.000 2.962 945 T HA -0.204 4.147 4.350 0.002 0.000 0.270 945 T C 1.751 176.501 174.700 0.083 0.000 1.088 945 T CA 1.167 63.174 62.100 -0.155 0.000 1.127 945 T CB -1.044 67.787 68.868 -0.061 0.000 0.883 945 T HN 0.381 nan 8.240 nan 0.000 0.493 946 F N 2.064 121.973 119.950 -0.068 0.000 2.128 946 F HA 0.247 4.775 4.527 0.002 0.000 0.295 946 F C 2.632 178.303 175.800 -0.215 0.000 1.100 946 F CA 0.632 58.432 58.000 -0.333 0.000 1.260 946 F CB -0.154 38.645 39.000 -0.335 0.000 1.009 946 F HN -0.057 nan 8.300 nan 0.000 0.476 947 R N 0.035 120.504 120.500 -0.052 0.000 2.083 947 R HA -0.123 4.218 4.340 0.002 0.000 0.237 947 R C 1.096 177.275 176.300 -0.203 0.000 1.137 947 R CA 1.485 57.509 56.100 -0.127 0.000 0.951 947 R CB -0.366 29.919 30.300 -0.025 0.000 0.851 947 R HN 0.222 nan 8.270 nan 0.000 0.434 948 E N 0.268 120.307 120.200 -0.268 0.000 2.370 948 E HA 0.006 4.357 4.350 0.002 0.000 0.194 948 E C 1.175 177.683 176.600 -0.153 0.000 1.057 948 E CA 0.019 56.275 56.400 -0.240 0.000 1.011 948 E CB 0.664 30.123 29.700 -0.402 0.000 1.132 948 E HN 0.162 nan 8.360 nan 0.000 0.450 949 S N 0.321 115.946 115.700 -0.126 0.000 2.392 949 S HA -0.294 4.177 4.470 0.002 0.000 0.232 949 S C 1.926 176.540 174.600 0.022 0.000 1.041 949 S CA 1.851 60.050 58.200 -0.002 0.000 1.026 949 S CB -0.149 63.020 63.200 -0.051 0.000 0.845 949 S HN 0.483 nan 8.310 nan 0.000 0.465 950 H N 0.842 119.862 119.070 -0.084 0.000 2.333 950 H HA 0.286 4.843 4.556 0.002 0.000 0.302 950 H C 2.278 177.583 175.328 -0.039 0.000 1.075 950 H CA 1.758 57.773 56.048 -0.055 0.000 1.348 950 H CB -0.804 28.918 29.762 -0.066 0.000 1.393 950 H HN 0.453 nan 8.280 nan 0.000 0.509 951 A N 0.452 123.244 122.820 -0.046 0.000 1.902 951 A HA -0.080 4.242 4.320 0.002 0.000 0.217 951 A C 2.350 179.882 177.584 -0.087 0.000 1.181 951 A CA 1.532 53.522 52.037 -0.078 0.000 0.623 951 A CB -0.757 18.232 19.000 -0.018 0.000 0.818 951 A HN 0.472 nan 8.150 nan 0.000 0.443 952 L N -1.976 119.205 121.223 -0.069 0.000 2.395 952 L HA 0.007 4.349 4.340 0.002 0.000 0.218 952 L C 0.524 177.370 176.870 -0.040 0.000 1.130 952 L CA 0.768 55.585 54.840 -0.038 0.000 0.826 952 L CB -0.240 41.799 42.059 -0.034 0.000 0.941 952 L HN 0.378 nan 8.230 nan 0.000 0.451 953 K N -0.702 119.654 120.400 -0.073 0.000 3.192 953 K HA -0.136 4.185 4.320 0.002 0.000 0.278 953 K C -0.500 176.088 176.600 -0.019 0.000 1.164 953 K CA -0.006 56.240 56.287 -0.068 0.000 0.816 953 K CB -1.983 30.474 32.500 -0.071 0.000 1.256 953 K HN 0.058 nan 8.250 nan 0.000 0.497 954 V N 1.786 121.708 119.914 0.013 0.000 2.383 954 V HA 0.117 4.238 4.120 0.002 0.000 0.275 954 V C 0.723 176.833 176.094 0.027 0.000 1.036 954 V CA -0.286 62.012 62.300 -0.003 0.000 0.889 954 V CB 1.305 33.142 31.823 0.024 0.000 0.985 954 V HN 0.146 nan 8.190 nan 0.000 0.459 955 E N 3.904 124.061 120.200 -0.073 0.000 2.283 955 E HA 0.584 4.935 4.350 0.002 0.000 0.271 955 E C -1.455 175.046 176.600 -0.165 0.000 1.031 955 E CA -0.344 56.057 56.400 0.003 0.000 0.868 955 E CB 1.579 31.282 29.700 0.006 0.000 1.094 955 E HN 0.489 nan 8.360 nan 0.000 0.401 956 F N 1.055 121.052 119.950 0.078 0.000 2.569 956 F HA 0.338 4.866 4.527 0.001 0.000 0.312 956 F C -2.147 173.703 175.800 0.084 0.000 1.109 956 F CA -2.258 55.810 58.000 0.114 0.000 0.919 956 F CB 1.409 40.533 39.000 0.208 0.000 1.211 956 F HN 0.237 nan 8.300 nan 0.000 0.446 957 P HA 0.282 nan 4.420 nan 0.000 0.274 957 P C 0.233 177.615 177.300 0.135 0.000 1.237 957 P CA -0.227 62.954 63.100 0.135 0.000 0.793 957 P CB 0.947 32.704 31.700 0.095 0.000 0.977 958 A N 1.515 124.388 122.820 0.088 0.000 1.940 958 A HA -0.257 4.064 4.320 0.002 0.000 0.219 958 A C 2.053 179.657 177.584 0.034 0.000 1.176 958 A CA 2.225 54.300 52.037 0.063 0.000 0.631 958 A CB -1.327 17.698 19.000 0.042 0.000 0.814 958 A HN 0.597 nan 8.150 nan 0.000 0.446 959 M N -0.912 118.701 119.600 0.022 0.000 2.073 959 M HA -0.151 4.330 4.480 0.002 0.000 0.258 959 M C 1.700 177.948 176.300 -0.086 0.000 1.070 959 M CA 1.855 57.141 55.300 -0.023 0.000 1.103 959 M CB -0.526 32.069 32.600 -0.008 0.000 1.321 959 M HN 0.252 nan 8.290 nan 0.000 0.405 960 L N -0.885 120.308 121.223 -0.050 0.000 2.156 960 L HA -0.078 4.263 4.340 0.002 0.000 0.208 960 L C 2.348 179.150 176.870 -0.114 0.000 1.095 960 L CA 1.016 55.778 54.840 -0.130 0.000 0.770 960 L CB -0.951 41.163 42.059 0.091 0.000 0.914 960 L HN 0.193 nan 8.230 nan 0.000 0.439 961 V N -0.404 119.540 119.914 0.051 0.000 2.287 961 V HA -0.338 3.783 4.120 0.002 0.000 0.248 961 V C 2.533 178.599 176.094 -0.047 0.000 1.053 961 V CA 2.014 64.377 62.300 0.105 0.000 1.027 961 V CB -0.546 31.375 31.823 0.162 0.000 0.646 961 V HN 0.570 nan 8.190 nan 0.000 0.447 962 E N 0.067 120.229 120.200 -0.063 0.000 2.058 962 E HA -0.233 4.118 4.350 0.002 0.000 0.194 962 E C 2.205 178.701 176.600 -0.173 0.000 0.997 962 E CA 1.948 58.292 56.400 -0.093 0.000 0.801 962 E CB -0.171 29.486 29.700 -0.072 0.000 0.746 962 E HN 0.613 nan 8.360 nan 0.000 0.450 963 I N 0.718 121.133 120.570 -0.258 0.000 2.113 963 I HA -0.288 3.883 4.170 0.002 0.000 0.238 963 I C 2.555 178.462 176.117 -0.350 0.000 1.070 963 I CA 1.115 62.202 61.300 -0.355 0.000 1.332 963 I CB -0.297 37.330 38.000 -0.622 0.000 1.044 963 I HN 0.188 nan 8.210 nan 0.000 0.402 964 I N 0.126 120.428 120.570 -0.446 0.000 2.226 964 I HA -0.286 3.885 4.170 0.002 0.000 0.245 964 I C 2.694 178.494 176.117 -0.529 0.000 1.100 964 I CA 1.135 62.130 61.300 -0.509 0.000 1.374 964 I CB -0.425 36.997 38.000 -0.965 0.000 1.057 964 I HN 0.159 nan 8.210 nan 0.000 0.413 965 S N 0.304 115.744 115.700 -0.434 0.000 2.368 965 S HA -0.311 4.160 4.470 0.002 0.000 0.226 965 S C 1.722 176.217 174.600 -0.174 0.000 1.044 965 S CA 2.297 60.381 58.200 -0.193 0.000 1.062 965 S CB -0.360 62.804 63.200 -0.059 0.000 0.931 965 S HN 0.517 nan 8.310 nan 0.000 0.440 966 D N -0.071 120.224 120.400 -0.175 0.000 2.183 966 D HA -0.021 4.620 4.640 0.002 0.000 0.205 966 D C 2.109 178.308 176.300 -0.169 0.000 0.962 966 D CA 0.701 54.610 54.000 -0.151 0.000 0.849 966 D CB -0.126 40.589 40.800 -0.141 0.000 0.978 966 D HN 0.376 nan 8.370 nan 0.000 0.488 967 Q N -0.242 119.451 119.800 -0.178 0.000 2.016 967 Q HA -0.145 4.196 4.340 0.002 0.000 0.200 967 Q C 2.125 178.042 176.000 -0.138 0.000 0.978 967 Q CA 0.840 56.582 55.803 -0.102 0.000 0.833 967 Q CB -0.237 28.538 28.738 0.062 0.000 0.895 967 Q HN 0.299 nan 8.270 nan 0.000 0.427 968 L N 1.393 122.377 121.223 -0.399 0.000 2.010 968 L HA -0.173 4.168 4.340 0.002 0.000 0.219 968 L C -0.997 175.618 176.870 -0.424 0.000 1.077 968 L CA 2.311 56.639 54.840 -0.854 0.000 0.773 968 L CB -1.613 39.913 42.059 -0.888 0.000 0.892 968 L HN 0.164 nan 8.230 nan 0.000 0.436 969 P HA -0.145 nan 4.420 nan 0.000 0.216 969 P C 1.455 178.724 177.300 -0.052 0.000 1.153 969 P CA 1.700 64.727 63.100 -0.122 0.000 0.848 969 P CB -0.049 31.596 31.700 -0.092 0.000 0.787 970 K N -0.584 119.800 120.400 -0.027 0.000 2.057 970 K HA -0.074 4.247 4.320 0.002 0.000 0.207 970 K C 1.969 178.646 176.600 0.128 0.000 1.049 970 K CA 1.246 57.571 56.287 0.063 0.000 0.931 970 K CB -0.948 31.605 32.500 0.090 0.000 0.714 970 K HN 0.012 nan 8.250 nan 0.000 0.440 971 V N 1.933 121.936 119.914 0.148 0.000 2.307 971 V HA -0.204 3.917 4.120 0.002 0.000 0.245 971 V C 1.879 178.054 176.094 0.134 0.000 1.045 971 V CA 1.741 64.165 62.300 0.207 0.000 1.024 971 V CB -0.367 31.673 31.823 0.361 0.000 0.651 971 V HN 0.325 nan 8.190 nan 0.000 0.449 972 E N -0.195 120.044 120.200 0.065 0.000 2.347 972 E HA -0.122 4.229 4.350 0.002 0.000 0.196 972 E C 2.110 178.736 176.600 0.044 0.000 1.008 972 E CA 1.061 57.496 56.400 0.059 0.000 0.852 972 E CB -0.072 29.635 29.700 0.012 0.000 0.783 972 E HN 0.540 nan 8.360 nan 0.000 0.505 973 S N -0.539 115.183 115.700 0.036 0.000 2.593 973 S HA 0.089 4.560 4.470 0.002 0.000 0.217 973 S C 1.454 176.076 174.600 0.037 0.000 0.966 973 S CA 0.707 58.925 58.200 0.030 0.000 0.914 973 S CB 0.008 63.222 63.200 0.022 0.000 0.776 973 S HN 0.392 nan 8.310 nan 0.000 0.523 974 G N 1.209 110.038 108.800 0.049 0.000 2.155 974 G HA2 -0.305 3.656 3.960 0.002 0.000 0.257 974 G HA3 -0.305 3.656 3.960 0.002 0.000 0.257 974 G C 0.485 175.402 174.900 0.029 0.000 0.983 974 G CA 0.512 45.634 45.100 0.037 0.000 0.676 974 G HN 0.603 nan 8.290 nan 0.000 0.528 975 N N 0.360 119.092 118.700 0.053 0.000 2.515 975 N HA 0.409 5.150 4.740 0.002 0.000 0.185 975 N C 1.160 176.687 175.510 0.030 0.000 1.109 975 N CA 0.818 53.903 53.050 0.059 0.000 0.903 975 N CB 0.152 38.699 38.487 0.100 0.000 0.969 975 N HN 0.776 nan 8.380 nan 0.000 0.450 976 A N 0.839 123.645 122.820 -0.023 0.000 2.260 976 A HA 0.287 4.608 4.320 0.002 0.000 0.308 976 A C -0.114 177.322 177.584 -0.246 0.000 1.254 976 A CA -0.406 51.453 52.037 -0.297 0.000 0.874 976 A CB 0.419 19.273 19.000 -0.244 0.000 1.153 976 A HN 0.079 nan 8.150 nan 0.000 0.527 977 K N 4.294 124.513 120.400 -0.302 0.000 2.367 977 K HA 0.469 4.790 4.320 0.002 0.000 0.263 977 K C -2.966 173.496 176.600 -0.231 0.000 1.000 977 K CA -1.969 54.200 56.287 -0.197 0.000 0.891 977 K CB 1.271 33.690 32.500 -0.134 0.000 1.117 977 K HN 0.331 nan 8.250 nan 0.000 0.443 978 P HA 0.112 nan 4.420 nan 0.000 0.276 978 P C -0.978 176.146 177.300 -0.295 0.000 1.230 978 P CA -0.157 62.644 63.100 -0.498 0.000 0.776 978 P CB 0.642 31.861 31.700 -0.802 0.000 0.888 979 L N 4.421 125.498 121.223 -0.242 0.000 2.272 979 L HA 0.430 4.771 4.340 0.002 0.000 0.289 979 L C -0.297 176.449 176.870 -0.206 0.000 1.032 979 L CA -0.632 54.135 54.840 -0.123 0.000 0.810 979 L CB 0.376 42.383 42.059 -0.086 0.000 1.205 979 L HN 0.377 nan 8.230 nan 0.000 0.422 980 Y N 1.373 121.623 120.300 -0.083 0.000 2.528 980 Y HA 0.345 4.896 4.550 0.001 0.000 0.335 980 Y C 0.415 176.202 175.900 -0.188 0.000 1.093 980 Y CA -0.445 57.636 58.100 -0.032 0.000 1.134 980 Y CB 1.456 39.952 38.460 0.059 0.000 1.253 980 Y HN 0.331 nan 8.280 nan 0.000 0.478 981 F N -1.106 118.863 119.950 0.031 0.000 2.446 981 F HA 0.131 4.659 4.527 0.002 0.000 0.292 981 F C 0.472 175.932 175.800 -0.568 0.000 1.096 981 F CA 0.503 58.309 58.000 -0.323 0.000 1.438 981 F CB 0.183 38.879 39.000 -0.507 0.000 1.107 981 F HN 0.544 nan 8.300 nan 0.000 0.546 982 H N -2.297 116.979 119.070 0.344 0.000 3.476 982 H HA 0.684 5.242 4.556 0.004 0.000 0.317 982 H C -0.297 175.103 175.328 0.120 0.000 1.674 982 H CA -1.090 55.086 56.048 0.213 0.000 1.247 982 H CB 0.700 30.578 29.762 0.194 0.000 1.740 982 H HN -0.180 nan 8.280 nan 0.000 0.667 983 R N 0.000 120.630 120.500 0.216 0.000 2.786 983 R HA 0.000 4.341 4.340 0.002 0.000 0.208 983 R CA 0.000 56.123 56.100 0.039 0.000 0.921 983 R CB 0.000 30.224 30.300 -0.126 0.000 0.687 983 R HN 0.000 nan 8.270 nan 0.000 0.535