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 2aa5_1_A DATA FIRST_RESID 722 DATA SEQUENCE ALVPQLSTIS RALTPSPVMV LENIEPEIVY AGYDSSKPDT AENLLSTLNR DATA SEQUENCE LAGKQMIQVV KWAKVLPGFK NLPLEDQITL IQYSWMSLSS FALSWRSYKH DATA SEQUENCE TNSQFLYFAP DLVFNEEKMH QSAMYELCQG MHQISLQFVR LQLTFEEYTI DATA SEQUENCE MKVLLLLSTI PKDGLKSQAA FEEMRTNYIK ELRKMVTKCX XXXXXSWQRF DATA SEQUENCE YQLTKLLDSM HDLVSDLLEF CFYTFRESHA LKVEFPAMLV EIISDQLPKV DATA SEQUENCE ESGNAKPLYF H 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 722 A HA 0.000 nan 4.320 nan 0.000 0.244 722 A C 0.000 177.584 177.584 0.000 0.000 1.274 722 A CA 0.000 52.037 52.037 0.000 0.000 0.836 722 A CB 0.000 19.000 19.000 0.000 0.000 0.831 723 L N 1.794 123.017 121.223 0.000 0.000 2.305 723 L HA 0.567 4.907 4.340 -0.001 0.000 0.284 723 L C -0.307 176.563 176.870 0.000 0.000 1.013 723 L CA -0.591 54.249 54.840 0.000 0.000 0.819 723 L CB 1.869 43.928 42.059 -0.000 0.000 1.227 723 L HN 0.092 nan 8.230 nan 0.000 0.417 724 V N 6.624 126.538 119.914 0.000 0.000 2.450 724 V HA 0.110 4.230 4.120 -0.001 0.000 0.281 724 V C -1.811 174.283 176.094 -0.000 0.000 1.019 724 V CA -1.097 61.203 62.300 0.000 0.000 1.062 724 V CB -0.127 31.697 31.823 0.001 0.000 0.979 724 V HN 0.678 nan 8.190 nan 0.000 0.477 725 P HA 0.170 nan 4.420 nan 0.000 0.271 725 P C 0.445 177.744 177.300 -0.001 0.000 1.216 725 P CA -0.272 62.827 63.100 -0.001 0.000 0.771 725 P CB 0.695 32.394 31.700 -0.001 0.000 0.864 726 Q N 1.702 121.501 119.800 -0.001 0.000 2.123 726 Q HA 0.029 4.369 4.340 -0.001 0.000 0.196 726 Q C 1.135 177.134 176.000 -0.001 0.000 0.958 726 Q CA 0.661 56.463 55.803 -0.001 0.000 0.841 726 Q CB -1.051 27.686 28.738 -0.001 0.000 0.915 726 Q HN 0.499 nan 8.270 nan 0.000 0.455 727 L N 0.708 121.930 121.223 -0.002 0.000 2.483 727 L HA 0.350 4.689 4.340 -0.001 0.000 0.276 727 L C 0.475 177.344 176.870 -0.002 0.000 1.213 727 L CA 0.407 55.245 54.840 -0.003 0.000 0.843 727 L CB 0.085 42.142 42.059 -0.003 0.000 1.107 727 L HN 0.155 nan 8.230 nan 0.000 0.487 728 S N -0.405 115.294 115.700 -0.002 0.000 2.774 728 S HA 0.477 4.946 4.470 -0.001 0.000 0.297 728 S C 1.223 175.822 174.600 -0.002 0.000 1.143 728 S CA 0.180 58.379 58.200 -0.002 0.000 1.090 728 S CB 0.920 64.120 63.200 -0.001 0.000 1.019 728 S HN 1.325 nan 8.310 nan 0.000 0.482 729 T N 3.370 117.923 114.554 -0.002 0.000 2.867 729 T HA -0.021 4.328 4.350 -0.001 0.000 0.268 729 T C 1.804 176.502 174.700 -0.002 0.000 1.057 729 T CA 0.917 63.015 62.100 -0.003 0.000 1.136 729 T CB -0.459 68.407 68.868 -0.002 0.000 0.874 729 T HN 0.650 nan 8.240 nan 0.000 0.466 730 I N 1.553 122.122 120.570 -0.001 0.000 2.163 730 I HA -0.153 4.016 4.170 -0.001 0.000 0.240 730 I C 3.068 179.185 176.117 0.000 0.000 1.081 730 I CA 1.401 62.701 61.300 0.000 0.000 1.353 730 I CB -0.646 37.355 38.000 0.001 0.000 1.054 730 I HN 0.339 nan 8.210 nan 0.000 0.407 731 S N 0.814 116.514 115.700 0.000 0.000 2.359 731 S HA -0.274 4.195 4.470 -0.001 0.000 0.224 731 S C 2.564 177.164 174.600 -0.001 0.000 1.035 731 S CA 2.137 60.337 58.200 0.000 0.000 1.018 731 S CB -0.337 62.863 63.200 0.000 0.000 0.876 731 S HN 0.448 nan 8.310 nan 0.000 0.448 732 R N 0.627 121.125 120.500 -0.003 0.000 2.105 732 R HA 0.230 4.570 4.340 -0.001 0.000 0.239 732 R C 2.543 178.840 176.300 -0.005 0.000 1.135 732 R CA 2.011 58.108 56.100 -0.005 0.000 0.967 732 R CB -1.762 28.534 30.300 -0.006 0.000 0.861 732 R HN 0.710 nan 8.270 nan 0.000 0.442 733 A N 0.186 123.004 122.820 -0.004 0.000 1.970 733 A HA 0.250 4.570 4.320 -0.001 0.000 0.216 733 A C 2.311 179.895 177.584 -0.001 0.000 1.170 733 A CA 1.019 53.054 52.037 -0.003 0.000 0.645 733 A CB 0.016 19.014 19.000 -0.002 0.000 0.816 733 A HN 0.416 nan 8.150 nan 0.000 0.447 734 L N 0.062 121.286 121.223 0.000 0.000 2.418 734 L HA -0.006 4.334 4.340 -0.001 0.000 0.218 734 L C 0.376 177.249 176.870 0.004 0.000 1.125 734 L CA 0.198 55.040 54.840 0.003 0.000 0.835 734 L CB -0.504 41.557 42.059 0.004 0.000 0.953 734 L HN 0.169 nan 8.230 nan 0.000 0.454 735 T N 3.258 117.813 114.554 0.001 0.000 2.793 735 T HA 0.085 4.434 4.350 -0.001 0.000 0.289 735 T C -1.850 172.851 174.700 0.002 0.000 0.956 735 T CA -0.820 61.281 62.100 0.001 0.000 1.177 735 T CB 0.268 69.134 68.868 -0.004 0.000 0.897 735 T HN 0.142 nan 8.240 nan 0.000 0.533 736 P HA 0.142 nan 4.420 nan 0.000 0.269 736 P C 0.040 177.344 177.300 0.006 0.000 1.215 736 P CA -0.537 62.570 63.100 0.012 0.000 0.780 736 P CB 0.539 32.252 31.700 0.022 0.000 0.898 737 S N 1.767 117.471 115.700 0.007 0.000 2.576 737 S HA 0.114 4.583 4.470 -0.001 0.000 0.272 737 S C -1.657 172.944 174.600 0.003 0.000 1.352 737 S CA -0.765 57.433 58.200 -0.003 0.000 1.021 737 S CB -0.247 62.952 63.200 -0.001 0.000 0.887 737 S HN 0.278 nan 8.310 nan 0.000 0.542 738 P HA -0.076 nan 4.420 nan 0.000 0.218 738 P C 1.412 178.735 177.300 0.037 0.000 1.148 738 P CA 0.639 63.735 63.100 -0.008 0.000 0.822 738 P CB -0.099 31.551 31.700 -0.082 0.000 0.784 739 V N -1.297 118.633 119.914 0.027 0.000 2.515 739 V HA -0.194 3.926 4.120 -0.001 0.000 0.250 739 V C 2.292 178.430 176.094 0.073 0.000 1.058 739 V CA 1.477 63.803 62.300 0.044 0.000 1.064 739 V CB -0.925 30.914 31.823 0.027 0.000 0.675 739 V HN 0.139 nan 8.190 nan 0.000 0.461 740 M N -0.487 119.152 119.600 0.065 0.000 2.288 740 M HA -0.014 4.466 4.480 -0.001 0.000 0.266 740 M C 2.112 178.465 176.300 0.088 0.000 1.072 740 M CA 1.363 56.712 55.300 0.081 0.000 1.132 740 M CB -0.528 32.105 32.600 0.055 0.000 1.386 740 M HN 0.261 nan 8.290 nan 0.000 0.432 741 V N 0.434 120.389 119.914 0.069 0.000 2.358 741 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 741 V C 2.453 178.604 176.094 0.096 0.000 1.047 741 V CA 1.256 63.596 62.300 0.067 0.000 1.035 741 V CB -0.772 31.076 31.823 0.042 0.000 0.658 741 V HN 0.388 nan 8.190 nan 0.000 0.452 742 L N 0.126 121.411 121.223 0.103 0.000 2.012 742 L HA -0.256 4.083 4.340 -0.001 0.000 0.210 742 L C 2.636 179.631 176.870 0.209 0.000 1.073 742 L CA 2.348 57.269 54.840 0.135 0.000 0.748 742 L CB -0.704 41.400 42.059 0.074 0.000 0.891 742 L HN 0.470 nan 8.230 nan 0.000 0.431 743 E N 0.429 120.775 120.200 0.244 0.000 2.110 743 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 743 E C 1.880 178.635 176.600 0.259 0.000 0.988 743 E CA 1.341 57.979 56.400 0.397 0.000 0.804 743 E CB 0.089 30.019 29.700 0.383 0.000 0.745 743 E HN 0.453 nan 8.360 nan 0.000 0.458 744 N N 0.903 119.709 118.700 0.177 0.000 2.244 744 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 744 N C 1.966 177.567 175.510 0.152 0.000 1.016 744 N CA 1.482 54.613 53.050 0.134 0.000 0.866 744 N CB -0.213 38.331 38.487 0.096 0.000 0.980 744 N HN 0.538 nan 8.380 nan 0.000 0.430 745 I N -1.432 119.249 120.570 0.185 0.000 3.883 745 I HA 0.224 4.394 4.170 -0.001 0.000 0.326 745 I C 0.229 176.553 176.117 0.345 0.000 1.283 745 I CA -0.297 61.139 61.300 0.226 0.000 1.161 745 I CB -0.111 37.993 38.000 0.172 0.000 1.012 745 I HN -0.271 nan 8.210 nan 0.000 0.421 746 E N 3.999 124.387 120.200 0.313 0.000 2.480 746 E HA 0.169 4.518 4.350 -0.001 0.000 0.258 746 E C -2.154 174.563 176.600 0.195 0.000 0.984 746 E CA -1.581 54.977 56.400 0.264 0.000 0.930 746 E CB 0.205 30.118 29.700 0.355 0.000 0.936 746 E HN 0.251 nan 8.360 nan 0.000 0.466 747 P HA 0.044 nan 4.420 nan 0.000 0.269 747 P C -0.811 176.559 177.300 0.118 0.000 1.215 747 P CA -0.028 63.138 63.100 0.109 0.000 0.780 747 P CB 0.551 32.276 31.700 0.041 0.000 0.898 748 E N 0.680 120.951 120.200 0.118 0.000 2.373 748 E HA 0.238 4.588 4.350 -0.001 0.000 0.263 748 E C 0.252 176.916 176.600 0.108 0.000 1.073 748 E CA -0.561 55.910 56.400 0.118 0.000 0.894 748 E CB 0.438 30.209 29.700 0.118 0.000 1.008 748 E HN 0.382 nan 8.360 nan 0.000 0.420 749 I N 2.260 122.889 120.570 0.098 0.000 2.815 749 I HA -0.050 4.120 4.170 -0.001 0.000 0.291 749 I C -0.810 175.319 176.117 0.019 0.000 1.209 749 I CA 0.050 61.378 61.300 0.046 0.000 1.431 749 I CB 0.413 38.411 38.000 -0.003 0.000 1.351 749 I HN 0.138 nan 8.210 nan 0.000 0.585 750 V N 7.855 127.762 119.914 -0.012 0.000 2.547 750 V HA 0.298 4.417 4.120 -0.001 0.000 0.299 750 V C -0.681 175.356 176.094 -0.096 0.000 1.040 750 V CA -0.467 61.853 62.300 0.034 0.000 0.913 750 V CB 1.573 33.441 31.823 0.075 0.000 0.992 750 V HN 0.481 nan 8.190 nan 0.000 0.449 751 Y N 1.575 121.904 120.300 0.050 0.000 2.320 751 Y HA 0.491 5.041 4.550 -0.001 0.000 0.324 751 Y C 1.139 177.063 175.900 0.041 0.000 1.190 751 Y CA 0.081 58.202 58.100 0.035 0.000 1.215 751 Y CB 1.627 40.107 38.460 0.033 0.000 1.221 751 Y HN 0.678 nan 8.280 nan 0.000 0.486 752 A N 1.928 124.838 122.820 0.151 0.000 2.081 752 A HA 0.311 4.630 4.320 -0.001 0.000 0.214 752 A C 1.665 179.332 177.584 0.139 0.000 1.158 752 A CA 0.728 52.833 52.037 0.114 0.000 0.724 752 A CB -0.854 18.184 19.000 0.063 0.000 0.826 752 A HN 1.424 nan 8.150 nan 0.000 0.463 753 G N -1.673 107.231 108.800 0.174 0.000 2.182 753 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.248 753 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.248 753 G C -0.063 174.912 174.900 0.125 0.000 1.042 753 G CA 0.176 45.349 45.100 0.122 0.000 0.775 753 G HN 1.000 nan 8.290 nan 0.000 0.501 754 Y N 1.346 121.665 120.300 0.030 0.000 2.526 754 Y HA 0.466 5.015 4.550 -0.001 0.000 0.330 754 Y C 0.150 176.053 175.900 0.006 0.000 1.156 754 Y CA -0.669 57.438 58.100 0.011 0.000 1.419 754 Y CB 1.103 39.568 38.460 0.009 0.000 1.250 754 Y HN 0.171 nan 8.280 nan 0.000 0.540 755 D N 3.938 123.986 120.400 -0.588 0.000 2.454 755 D HA 0.113 4.752 4.640 -0.001 0.000 0.225 755 D C 0.527 176.314 176.300 -0.855 0.000 1.081 755 D CA -0.057 53.619 54.000 -0.539 0.000 0.864 755 D CB 0.755 41.402 40.800 -0.254 0.000 1.040 755 D HN 0.618 nan 8.370 nan 0.000 0.517 756 S N 1.434 116.623 115.700 -0.852 0.000 2.603 756 S HA -0.141 4.328 4.470 -0.001 0.000 0.229 756 S C 1.692 176.144 174.600 -0.247 0.000 0.972 756 S CA 0.710 58.569 58.200 -0.568 0.000 0.935 756 S CB -0.296 62.772 63.200 -0.220 0.000 0.769 756 S HN 0.353 nan 8.310 nan 0.000 0.536 757 S N 0.831 116.401 115.700 -0.217 0.000 2.489 757 S HA 0.143 4.612 4.470 -0.001 0.000 0.228 757 S C 0.596 175.136 174.600 -0.100 0.000 0.995 757 S CA -0.205 57.921 58.200 -0.123 0.000 0.934 757 S CB -0.350 62.790 63.200 -0.100 0.000 0.771 757 S HN 0.501 nan 8.310 nan 0.000 0.522 758 K N 2.803 123.129 120.400 -0.125 0.000 2.118 758 K HA 0.389 4.709 4.320 -0.001 0.000 0.264 758 K C -2.663 173.912 176.600 -0.041 0.000 1.000 758 K CA -2.277 53.966 56.287 -0.074 0.000 0.929 758 K CB 0.362 32.820 32.500 -0.069 0.000 1.021 758 K HN 0.197 nan 8.250 nan 0.000 0.463 759 P HA 0.010 nan 4.420 nan 0.000 0.271 759 P C -0.872 176.442 177.300 0.023 0.000 1.216 759 P CA -0.115 62.985 63.100 -0.001 0.000 0.776 759 P CB 0.509 32.206 31.700 -0.005 0.000 0.881 760 D N 1.800 122.217 120.400 0.027 0.000 2.688 760 D HA 0.072 4.712 4.640 -0.001 0.000 0.228 760 D C 0.797 177.098 176.300 0.003 0.000 1.116 760 D CA 0.394 54.410 54.000 0.027 0.000 1.023 760 D CB -0.423 40.373 40.800 -0.007 0.000 1.100 760 D HN 0.368 nan 8.370 nan 0.000 0.487 761 T N -3.440 111.124 114.554 0.017 0.000 2.902 761 T HA 0.531 4.880 4.350 -0.001 0.000 0.280 761 T C 1.584 176.303 174.700 0.031 0.000 0.992 761 T CA -0.632 61.479 62.100 0.019 0.000 1.015 761 T CB 2.028 70.908 68.868 0.019 0.000 1.044 761 T HN 0.024 nan 8.240 nan 0.000 0.520 762 A N 0.964 123.813 122.820 0.048 0.000 1.908 762 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 762 A C 2.274 179.902 177.584 0.074 0.000 1.181 762 A CA 1.985 54.069 52.037 0.079 0.000 0.627 762 A CB -1.157 17.910 19.000 0.113 0.000 0.818 762 A HN 1.046 nan 8.150 nan 0.000 0.445 763 E N -0.330 119.902 120.200 0.054 0.000 2.058 763 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 763 E C 1.562 178.179 176.600 0.028 0.000 0.997 763 E CA 1.475 57.897 56.400 0.038 0.000 0.801 763 E CB -0.479 29.233 29.700 0.021 0.000 0.746 763 E HN 0.533 nan 8.360 nan 0.000 0.450 764 N N 0.994 119.713 118.700 0.033 0.000 2.135 764 N HA -0.040 4.700 4.740 -0.001 0.000 0.186 764 N C 2.139 177.682 175.510 0.056 0.000 1.027 764 N CA 0.966 54.040 53.050 0.041 0.000 0.849 764 N CB -0.317 38.199 38.487 0.048 0.000 1.002 764 N HN 0.211 nan 8.380 nan 0.000 0.425 765 L N 0.894 122.152 121.223 0.057 0.000 1.989 765 L HA -0.121 4.218 4.340 -0.001 0.000 0.211 765 L C 2.269 179.155 176.870 0.027 0.000 1.071 765 L CA 0.988 55.862 54.840 0.056 0.000 0.749 765 L CB -0.535 41.546 42.059 0.036 0.000 0.890 765 L HN 0.118 nan 8.230 nan 0.000 0.431 766 L N -1.152 120.092 121.223 0.034 0.000 2.046 766 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 766 L C 2.702 179.524 176.870 -0.079 0.000 1.077 766 L CA 1.074 55.916 54.840 0.004 0.000 0.747 766 L CB -0.564 41.539 42.059 0.073 0.000 0.896 766 L HN 0.203 nan 8.230 nan 0.000 0.432 767 S N -0.794 114.868 115.700 -0.064 0.000 2.382 767 S HA -0.162 4.307 4.470 -0.001 0.000 0.228 767 S C 2.025 176.590 174.600 -0.057 0.000 1.027 767 S CA 1.754 59.899 58.200 -0.091 0.000 0.991 767 S CB -0.257 62.920 63.200 -0.038 0.000 0.823 767 S HN 0.436 nan 8.310 nan 0.000 0.469 768 T N 3.052 117.596 114.554 -0.017 0.000 2.708 768 T HA 0.027 4.377 4.350 -0.001 0.000 0.266 768 T C 1.764 176.435 174.700 -0.048 0.000 1.037 768 T CA 0.976 63.080 62.100 0.007 0.000 1.146 768 T CB -0.467 68.450 68.868 0.082 0.000 0.865 768 T HN 0.252 nan 8.240 nan 0.000 0.435 769 L N 1.175 122.327 121.223 -0.119 0.000 2.042 769 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 769 L C 2.590 179.424 176.870 -0.060 0.000 1.076 769 L CA 1.119 55.851 54.840 -0.179 0.000 0.749 769 L CB -0.724 41.162 42.059 -0.290 0.000 0.893 769 L HN 0.231 nan 8.230 nan 0.000 0.432 770 N N 0.370 119.023 118.700 -0.078 0.000 2.120 770 N HA -0.192 4.547 4.740 -0.001 0.000 0.188 770 N C 2.174 177.693 175.510 0.016 0.000 1.024 770 N CA 1.910 54.927 53.050 -0.055 0.000 0.852 770 N CB -0.438 37.877 38.487 -0.287 0.000 1.003 770 N HN 0.340 nan 8.380 nan 0.000 0.424 771 R N 1.073 121.576 120.500 0.004 0.000 2.081 771 R HA 0.007 4.346 4.340 -0.001 0.000 0.235 771 R C 2.259 178.595 176.300 0.059 0.000 1.131 771 R CA 1.418 57.542 56.100 0.039 0.000 0.960 771 R CB -1.508 28.814 30.300 0.036 0.000 0.856 771 R HN 0.257 nan 8.270 nan 0.000 0.436 772 L N 0.261 121.514 121.223 0.050 0.000 2.046 772 L HA 0.054 4.393 4.340 -0.001 0.000 0.208 772 L C 2.780 179.710 176.870 0.100 0.000 1.077 772 L CA 2.237 57.117 54.840 0.067 0.000 0.747 772 L CB -0.813 41.269 42.059 0.039 0.000 0.896 772 L HN 0.434 nan 8.230 nan 0.000 0.432 773 A N -0.445 122.447 122.820 0.121 0.000 1.908 773 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 773 A C 2.352 180.032 177.584 0.159 0.000 1.181 773 A CA 1.674 53.827 52.037 0.193 0.000 0.627 773 A CB -1.635 17.539 19.000 0.290 0.000 0.818 773 A HN 0.546 nan 8.150 nan 0.000 0.445 774 G N -0.461 108.408 108.800 0.114 0.000 2.418 774 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 774 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 774 G C 1.680 176.631 174.900 0.086 0.000 1.158 774 G CA 1.079 46.230 45.100 0.085 0.000 0.771 774 G HN 0.584 nan 8.290 nan 0.000 0.545 775 K N 0.026 120.480 120.400 0.090 0.000 2.097 775 K HA -0.044 4.276 4.320 -0.001 0.000 0.205 775 K C 2.722 179.381 176.600 0.097 0.000 1.050 775 K CA 1.084 57.425 56.287 0.090 0.000 0.938 775 K CB -0.140 32.417 32.500 0.094 0.000 0.718 775 K HN 0.361 nan 8.250 nan 0.000 0.442 776 Q N -0.085 119.778 119.800 0.106 0.000 2.079 776 Q HA -0.078 4.261 4.340 -0.001 0.000 0.200 776 Q C 2.067 178.133 176.000 0.110 0.000 0.974 776 Q CA 1.067 56.934 55.803 0.106 0.000 0.840 776 Q CB -0.010 28.799 28.738 0.119 0.000 0.898 776 Q HN 0.240 nan 8.270 nan 0.000 0.430 777 M N 0.109 119.786 119.600 0.127 0.000 2.279 777 M HA -0.097 4.382 4.480 -0.001 0.000 0.264 777 M C 2.046 178.411 176.300 0.109 0.000 1.062 777 M CA 1.200 56.577 55.300 0.128 0.000 1.099 777 M CB -0.646 32.023 32.600 0.115 0.000 1.394 777 M HN 0.250 nan 8.290 nan 0.000 0.426 778 I N -0.040 120.587 120.570 0.095 0.000 2.226 778 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 778 I C 2.379 178.561 176.117 0.108 0.000 1.100 778 I CA 1.024 62.378 61.300 0.091 0.000 1.374 778 I CB -0.304 37.745 38.000 0.080 0.000 1.057 778 I HN 0.301 nan 8.210 nan 0.000 0.413 779 Q N 0.023 119.888 119.800 0.109 0.000 2.172 779 Q HA -0.064 4.276 4.340 -0.001 0.000 0.200 779 Q C 2.435 178.528 176.000 0.155 0.000 0.964 779 Q CA 1.068 56.943 55.803 0.121 0.000 0.855 779 Q CB -0.469 28.330 28.738 0.100 0.000 0.918 779 Q HN 0.381 nan 8.270 nan 0.000 0.444 780 V N 0.291 120.287 119.914 0.136 0.000 2.427 780 V HA -0.172 3.948 4.120 -0.001 0.000 0.248 780 V C 2.389 178.664 176.094 0.302 0.000 1.051 780 V CA 1.079 63.484 62.300 0.176 0.000 1.048 780 V CB -0.423 31.469 31.823 0.115 0.000 0.666 780 V HN 0.085 nan 8.190 nan 0.000 0.456 781 V N -0.083 119.957 119.914 0.209 0.000 2.343 781 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 781 V C 2.401 178.603 176.094 0.180 0.000 1.051 781 V CA 1.993 64.404 62.300 0.186 0.000 1.036 781 V CB -0.657 31.248 31.823 0.136 0.000 0.654 781 V HN 0.550 nan 8.190 nan 0.000 0.451 782 K N -1.262 119.244 120.400 0.176 0.000 2.209 782 K HA -0.244 4.076 4.320 -0.001 0.000 0.204 782 K C 1.927 178.639 176.600 0.185 0.000 1.048 782 K CA 1.863 58.243 56.287 0.155 0.000 0.940 782 K CB -0.273 32.311 32.500 0.141 0.000 0.729 782 K HN 0.677 nan 8.250 nan 0.000 0.451 783 W N 1.494 122.803 121.300 0.016 0.000 2.409 783 W HA -0.071 4.589 4.660 -0.001 0.000 0.299 783 W C 2.055 178.540 176.519 -0.057 0.000 1.203 783 W CA 1.485 58.822 57.345 -0.014 0.000 1.298 783 W CB -0.202 29.242 29.460 -0.028 0.000 1.127 783 W HN 0.003 nan 8.180 nan 0.000 0.528 784 A N 0.922 123.706 122.820 -0.060 0.000 2.015 784 A HA -0.079 4.240 4.320 -0.001 0.000 0.219 784 A C 1.981 179.505 177.584 -0.100 0.000 1.163 784 A CA 2.643 54.452 52.037 -0.380 0.000 0.646 784 A CB -1.266 17.655 19.000 -0.132 0.000 0.806 784 A HN 0.289 nan 8.150 nan 0.000 0.448 785 K N -0.331 120.079 120.400 0.015 0.000 2.103 785 K HA 0.094 4.414 4.320 -0.001 0.000 0.204 785 K C 1.724 178.330 176.600 0.009 0.000 1.052 785 K CA 1.657 57.983 56.287 0.064 0.000 0.945 785 K CB -1.408 31.133 32.500 0.068 0.000 0.722 785 K HN 1.088 nan 8.250 nan 0.000 0.443 786 V N -1.701 118.175 119.914 -0.064 0.000 3.444 786 V HA 0.386 4.506 4.120 -0.001 0.000 0.308 786 V C 0.604 176.607 176.094 -0.151 0.000 1.371 786 V CA -0.651 61.608 62.300 -0.069 0.000 1.141 786 V CB -0.610 31.194 31.823 -0.032 0.000 1.037 786 V HN 0.305 nan 8.190 nan 0.000 0.433 787 L N 3.151 124.207 121.223 -0.278 0.000 2.361 787 L HA 0.542 4.882 4.340 -0.001 0.000 0.278 787 L C -2.368 174.450 176.870 -0.087 0.000 1.113 787 L CA -1.743 52.875 54.840 -0.370 0.000 0.849 787 L CB 0.400 41.986 42.059 -0.790 0.000 1.155 787 L HN 0.088 nan 8.230 nan 0.000 0.452 788 P HA 0.207 nan 4.420 nan 0.000 0.263 788 P C 0.667 178.046 177.300 0.132 0.000 1.195 788 P CA 0.966 64.099 63.100 0.055 0.000 0.762 788 P CB 0.640 32.373 31.700 0.054 0.000 0.799 789 G N 2.731 111.587 108.800 0.093 0.000 2.284 789 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.247 789 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.247 789 G C 0.928 175.910 174.900 0.136 0.000 1.012 789 G CA 0.103 45.265 45.100 0.104 0.000 0.618 789 G HN 0.463 nan 8.290 nan 0.000 0.521 790 F N 2.568 122.499 119.950 -0.031 0.000 2.234 790 F HA 0.204 4.731 4.527 -0.001 0.000 0.299 790 F C 2.833 178.616 175.800 -0.029 0.000 1.087 790 F CA 2.837 60.805 58.000 -0.053 0.000 1.340 790 F CB -0.290 38.630 39.000 -0.134 0.000 1.031 790 F HN 0.422 nan 8.300 nan 0.000 0.500 791 K N -0.112 120.304 120.400 0.028 0.000 2.439 791 K HA -0.047 4.273 4.320 -0.001 0.000 0.197 791 K C 1.485 178.047 176.600 -0.063 0.000 1.041 791 K CA 1.401 57.667 56.287 -0.035 0.000 0.970 791 K CB -1.149 31.355 32.500 0.007 0.000 0.773 791 K HN 0.368 nan 8.250 nan 0.000 0.479 792 N N 0.206 118.875 118.700 -0.051 0.000 2.459 792 N HA 0.060 4.799 4.740 -0.001 0.000 0.181 792 N C 0.381 175.852 175.510 -0.065 0.000 1.046 792 N CA 0.351 53.376 53.050 -0.043 0.000 0.904 792 N CB -0.178 38.297 38.487 -0.020 0.000 0.964 792 N HN 0.497 nan 8.380 nan 0.000 0.444 793 L N 1.803 122.949 121.223 -0.128 0.000 2.399 793 L HA 0.367 4.707 4.340 -0.001 0.000 0.266 793 L C -1.941 174.845 176.870 -0.139 0.000 1.114 793 L CA -1.955 52.803 54.840 -0.136 0.000 0.804 793 L CB 0.529 42.456 42.059 -0.221 0.000 1.146 793 L HN -0.102 nan 8.230 nan 0.000 0.451 794 P HA -0.016 nan 4.420 nan 0.000 0.271 794 P C 0.601 177.847 177.300 -0.090 0.000 1.218 794 P CA -0.472 62.585 63.100 -0.071 0.000 0.780 794 P CB 1.210 32.885 31.700 -0.042 0.000 0.901 795 L N 3.230 124.414 121.223 -0.065 0.000 2.021 795 L HA -0.284 4.055 4.340 -0.001 0.000 0.215 795 L C 2.859 179.703 176.870 -0.043 0.000 1.074 795 L CA 3.066 57.874 54.840 -0.054 0.000 0.760 795 L CB -1.779 40.263 42.059 -0.028 0.000 0.889 795 L HN 0.579 nan 8.230 nan 0.000 0.433 796 E N -1.161 119.019 120.200 -0.033 0.000 2.118 796 E HA -0.255 4.095 4.350 -0.001 0.000 0.195 796 E C 1.831 178.421 176.600 -0.017 0.000 0.992 796 E CA 1.673 58.060 56.400 -0.021 0.000 0.804 796 E CB -0.903 28.786 29.700 -0.018 0.000 0.741 796 E HN 0.686 nan 8.360 nan 0.000 0.458 797 D N -0.888 119.493 120.400 -0.033 0.000 2.349 797 D HA 0.004 4.643 4.640 -0.001 0.000 0.224 797 D C 1.759 178.034 176.300 -0.041 0.000 1.029 797 D CA 0.500 54.489 54.000 -0.018 0.000 0.879 797 D CB 0.300 41.087 40.800 -0.022 0.000 0.906 797 D HN 0.530 nan 8.370 nan 0.000 0.528 798 Q N -0.074 119.670 119.800 -0.094 0.000 2.376 798 Q HA 0.139 4.478 4.340 -0.001 0.000 0.206 798 Q C 2.055 178.129 176.000 0.124 0.000 0.921 798 Q CA 0.095 55.827 55.803 -0.118 0.000 0.911 798 Q CB 0.724 29.343 28.738 -0.199 0.000 1.032 798 Q HN 0.307 nan 8.270 nan 0.000 0.510 799 I N -1.006 119.606 120.570 0.070 0.000 2.731 799 I HA -0.087 4.082 4.170 -0.001 0.000 0.260 799 I C 1.417 177.568 176.117 0.057 0.000 1.138 799 I CA 0.944 62.286 61.300 0.071 0.000 1.461 799 I CB 0.134 38.146 38.000 0.020 0.000 1.128 799 I HN 0.032 nan 8.210 nan 0.000 0.438 800 T N 2.178 116.757 114.554 0.041 0.000 2.777 800 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 800 T C 1.961 176.748 174.700 0.145 0.000 1.040 800 T CA 1.623 63.724 62.100 0.001 0.000 1.141 800 T CB -0.359 68.540 68.868 0.051 0.000 0.868 800 T HN 0.288 nan 8.240 nan 0.000 0.444 801 L N 0.232 121.608 121.223 0.255 0.000 2.083 801 L HA -0.030 4.309 4.340 -0.001 0.000 0.209 801 L C 2.456 179.532 176.870 0.343 0.000 1.083 801 L CA 1.141 56.199 54.840 0.363 0.000 0.752 801 L CB -0.456 41.864 42.059 0.436 0.000 0.899 801 L HN 0.279 nan 8.230 nan 0.000 0.433 802 I N -0.734 120.020 120.570 0.307 0.000 2.202 802 I HA -0.299 3.870 4.170 -0.001 0.000 0.242 802 I C 2.493 178.762 176.117 0.253 0.000 1.091 802 I CA 1.332 62.794 61.300 0.270 0.000 1.368 802 I CB -0.246 37.898 38.000 0.239 0.000 1.058 802 I HN 0.357 nan 8.210 nan 0.000 0.410 803 Q N -0.403 119.484 119.800 0.145 0.000 2.226 803 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 803 Q C 1.999 178.154 176.000 0.258 0.000 0.975 803 Q CA 1.541 57.396 55.803 0.087 0.000 0.866 803 Q CB -0.084 28.586 28.738 -0.113 0.000 0.915 803 Q HN 0.587 nan 8.270 nan 0.000 0.440 804 Y N -0.329 120.125 120.300 0.257 0.000 2.337 804 Y HA -0.096 4.454 4.550 -0.000 0.000 0.293 804 Y C 2.291 178.321 175.900 0.217 0.000 1.123 804 Y CA 0.793 59.034 58.100 0.235 0.000 1.201 804 Y CB 0.547 39.100 38.460 0.154 0.000 1.011 804 Y HN 0.136 nan 8.280 nan 0.000 0.545 805 S N -0.293 115.629 115.700 0.370 0.000 2.578 805 S HA -0.050 4.420 4.470 -0.001 0.000 0.231 805 S C 1.442 176.121 174.600 0.132 0.000 0.994 805 S CA -0.584 57.730 58.200 0.191 0.000 0.956 805 S CB -0.864 62.425 63.200 0.148 0.000 0.870 805 S HN 0.629 nan 8.310 nan 0.000 0.494 806 W N 1.448 122.808 121.300 0.099 0.000 2.338 806 W HA -0.142 4.518 4.660 -0.000 0.000 0.304 806 W C 1.467 178.021 176.519 0.058 0.000 1.212 806 W CA 1.181 58.570 57.345 0.073 0.000 1.264 806 W CB -1.054 28.453 29.460 0.078 0.000 1.142 806 W HN 0.449 nan 8.180 nan 0.000 0.512 807 M N 2.074 120.962 119.600 -1.187 0.000 2.175 807 M HA -0.113 4.366 4.480 -0.001 0.000 0.264 807 M C 2.641 178.671 176.300 -0.451 0.000 1.063 807 M CA 2.509 57.146 55.300 -1.105 0.000 1.119 807 M CB -0.878 31.063 32.600 -1.098 0.000 1.377 807 M HN 0.037 nan 8.290 nan 0.000 0.415 808 S N -0.294 115.228 115.700 -0.297 0.000 2.368 808 S HA -0.056 4.413 4.470 -0.001 0.000 0.224 808 S C 1.855 176.381 174.600 -0.123 0.000 1.029 808 S CA 1.227 59.312 58.200 -0.192 0.000 0.988 808 S CB -0.413 62.677 63.200 -0.183 0.000 0.838 808 S HN 0.597 nan 8.310 nan 0.000 0.462 809 L N 0.900 122.065 121.223 -0.097 0.000 2.093 809 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 809 L C 2.782 179.655 176.870 0.004 0.000 1.085 809 L CA 1.191 56.000 54.840 -0.053 0.000 0.755 809 L CB -0.707 41.313 42.059 -0.065 0.000 0.904 809 L HN 0.297 nan 8.230 nan 0.000 0.435 810 S N -0.637 115.049 115.700 -0.024 0.000 2.348 810 S HA -0.218 4.251 4.470 -0.001 0.000 0.221 810 S C 2.220 176.814 174.600 -0.010 0.000 1.033 810 S CA 1.781 59.982 58.200 0.001 0.000 1.010 810 S CB -0.268 62.916 63.200 -0.025 0.000 0.891 810 S HN 0.407 nan 8.310 nan 0.000 0.442 811 S N 0.327 115.994 115.700 -0.055 0.000 2.368 811 S HA -0.057 4.413 4.470 -0.001 0.000 0.224 811 S C 1.614 176.237 174.600 0.039 0.000 1.029 811 S CA 0.865 59.029 58.200 -0.059 0.000 0.988 811 S CB -0.450 62.691 63.200 -0.097 0.000 0.838 811 S HN 0.457 nan 8.310 nan 0.000 0.462 812 F N 2.177 122.094 119.950 -0.055 0.000 2.146 812 F HA 0.129 4.656 4.527 -0.001 0.000 0.298 812 F C 2.320 178.250 175.800 0.217 0.000 1.096 812 F CA 1.080 59.119 58.000 0.065 0.000 1.275 812 F CB -0.756 38.276 39.000 0.053 0.000 1.008 812 F HN 0.274 nan 8.300 nan 0.000 0.480 813 A N -0.078 122.922 122.820 0.301 0.000 1.969 813 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 813 A C 2.057 179.720 177.584 0.132 0.000 1.169 813 A CA 1.447 53.648 52.037 0.274 0.000 0.635 813 A CB -1.126 17.985 19.000 0.186 0.000 0.810 813 A HN 0.464 nan 8.150 nan 0.000 0.445 814 L N 0.006 121.237 121.223 0.013 0.000 2.042 814 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 814 L C 2.377 179.152 176.870 -0.159 0.000 1.076 814 L CA 2.691 57.451 54.840 -0.133 0.000 0.749 814 L CB -0.759 41.117 42.059 -0.306 0.000 0.893 814 L HN 0.254 nan 8.230 nan 0.000 0.432 815 S N -0.979 114.610 115.700 -0.186 0.000 2.383 815 S HA -0.201 4.268 4.470 -0.001 0.000 0.227 815 S C 1.556 176.070 174.600 -0.143 0.000 1.026 815 S CA 1.183 59.183 58.200 -0.332 0.000 0.981 815 S CB -0.662 62.119 63.200 -0.698 0.000 0.818 815 S HN 0.711 nan 8.310 nan 0.000 0.472 816 W N 2.872 124.090 121.300 -0.138 0.000 2.354 816 W HA -0.152 4.507 4.660 -0.001 0.000 0.315 816 W C 2.026 178.484 176.519 -0.102 0.000 1.206 816 W CA 1.256 58.520 57.345 -0.134 0.000 1.290 816 W CB -0.328 28.693 29.460 -0.732 0.000 1.152 816 W HN 0.255 nan 8.180 nan 0.000 0.489 817 R N 0.275 120.720 120.500 -0.092 0.000 2.091 817 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 817 R C 2.455 178.645 176.300 -0.184 0.000 1.136 817 R CA 2.055 58.095 56.100 -0.099 0.000 0.959 817 R CB -0.762 29.605 30.300 0.112 0.000 0.856 817 R HN 0.064 nan 8.270 nan 0.000 0.437 818 S N 0.320 115.959 115.700 -0.101 0.000 2.368 818 S HA -0.191 4.279 4.470 -0.001 0.000 0.225 818 S C 1.617 176.146 174.600 -0.118 0.000 1.030 818 S CA 1.291 59.458 58.200 -0.055 0.000 0.999 818 S CB -0.392 62.770 63.200 -0.064 0.000 0.844 818 S HN 0.408 nan 8.310 nan 0.000 0.459 819 Y N 2.760 122.857 120.300 -0.338 0.000 2.163 819 Y HA -0.130 4.420 4.550 -0.001 0.000 0.288 819 Y C 2.493 178.089 175.900 -0.505 0.000 1.136 819 Y CA 1.940 59.817 58.100 -0.371 0.000 1.147 819 Y CB -0.891 37.394 38.460 -0.291 0.000 0.987 819 Y HN 0.186 nan 8.280 nan 0.000 0.509 820 K N -0.403 119.458 120.400 -0.898 0.000 2.116 820 K HA -0.050 4.270 4.320 -0.001 0.000 0.203 820 K C 1.898 177.976 176.600 -0.870 0.000 1.052 820 K CA 1.746 57.370 56.287 -1.104 0.000 0.952 820 K CB -1.203 30.504 32.500 -1.322 0.000 0.729 820 K HN 0.705 nan 8.250 nan 0.000 0.446 821 H N -0.390 118.326 119.070 -0.591 0.000 2.562 821 H HA 0.036 4.591 4.556 -0.001 0.000 0.267 821 H C 1.300 176.454 175.328 -0.290 0.000 0.959 821 H CA 1.746 57.471 56.048 -0.538 0.000 1.204 821 H CB 0.831 29.938 29.762 -1.091 0.000 1.430 821 H HN 0.635 nan 8.280 nan 0.000 0.545 822 T N -2.842 111.633 114.554 -0.131 0.000 3.192 822 T HA 0.065 4.415 4.350 -0.001 0.000 0.295 822 T C 0.235 174.857 174.700 -0.130 0.000 0.947 822 T CA -0.422 61.662 62.100 -0.026 0.000 0.916 822 T CB 0.109 69.077 68.868 0.166 0.000 1.169 822 T HN 0.055 nan 8.240 nan 0.000 0.540 823 N N 1.493 120.075 118.700 -0.198 0.000 2.725 823 N HA -0.181 4.559 4.740 -0.001 0.000 0.249 823 N C 0.254 175.702 175.510 -0.102 0.000 1.103 823 N CA 1.129 54.074 53.050 -0.174 0.000 0.707 823 N CB -1.914 36.481 38.487 -0.153 0.000 1.043 823 N HN 0.654 nan 8.380 nan 0.000 0.553 824 S N -4.278 111.373 115.700 -0.082 0.000 3.476 824 S HA -0.323 4.147 4.470 -0.001 0.000 0.309 824 S C 1.601 176.175 174.600 -0.043 0.000 1.222 824 S CA 1.837 59.996 58.200 -0.069 0.000 0.922 824 S CB -1.672 61.461 63.200 -0.112 0.000 1.023 824 S HN 0.923 nan 8.310 nan 0.000 0.591 825 Q N -1.065 118.607 119.800 -0.214 0.000 2.212 825 Q HA 0.495 4.835 4.340 -0.001 0.000 0.199 825 Q C 0.558 176.134 176.000 -0.706 0.000 0.950 825 Q CA 1.427 56.913 55.803 -0.528 0.000 0.863 825 Q CB -0.057 28.139 28.738 -0.903 0.000 0.944 825 Q HN 0.639 nan 8.270 nan 0.000 0.465 826 F N -2.176 117.816 119.950 0.070 0.000 2.675 826 F HA 0.636 5.162 4.527 -0.000 0.000 0.324 826 F C -0.404 175.427 175.800 0.050 0.000 1.106 826 F CA -2.019 56.004 58.000 0.040 0.000 0.970 826 F CB 1.723 40.765 39.000 0.070 0.000 1.385 826 F HN -0.019 nan 8.300 nan 0.000 0.489 827 L N 1.688 123.054 121.223 0.237 0.000 2.264 827 L HA 0.255 4.595 4.340 -0.001 0.000 0.287 827 L C -1.123 175.738 176.870 -0.015 0.000 1.039 827 L CA -0.571 54.252 54.840 -0.027 0.000 0.829 827 L CB 0.445 42.369 42.059 -0.225 0.000 1.211 827 L HN 0.531 nan 8.230 nan 0.000 0.427 828 Y N 3.705 123.920 120.300 -0.143 0.000 2.636 828 Y HA 0.115 4.664 4.550 -0.001 0.000 0.334 828 Y C 0.796 176.592 175.900 -0.173 0.000 1.286 828 Y CA -0.056 57.988 58.100 -0.093 0.000 1.688 828 Y CB -0.084 38.346 38.460 -0.050 0.000 1.662 828 Y HN 0.503 nan 8.280 nan 0.000 0.465 829 F N 2.426 122.245 119.950 -0.218 0.000 2.171 829 F HA 0.049 4.575 4.527 -0.001 0.000 0.300 829 F C 1.418 177.091 175.800 -0.213 0.000 1.090 829 F CA 1.224 59.083 58.000 -0.236 0.000 1.293 829 F CB 0.014 38.785 39.000 -0.380 0.000 1.013 829 F HN 0.439 nan 8.300 nan 0.000 0.486 830 A N -1.928 120.766 122.820 -0.211 0.000 2.586 830 A HA 0.451 4.771 4.320 -0.001 0.000 0.291 830 A C -2.175 174.973 177.584 -0.725 0.000 1.062 830 A CA -1.018 50.816 52.037 -0.340 0.000 0.666 830 A CB 0.173 19.058 19.000 -0.192 0.000 1.281 830 A HN -0.169 nan 8.150 nan 0.000 0.421 831 P HA -0.140 nan 4.420 nan 0.000 0.216 831 P C 0.522 177.667 177.300 -0.258 0.000 1.150 831 P CA 1.933 64.732 63.100 -0.502 0.000 0.843 831 P CB 0.081 31.588 31.700 -0.321 0.000 0.787 832 D N -1.864 118.478 120.400 -0.098 0.000 2.339 832 D HA 0.051 4.690 4.640 -0.001 0.000 0.217 832 D C 0.183 176.491 176.300 0.013 0.000 1.050 832 D CA 0.163 54.206 54.000 0.073 0.000 0.856 832 D CB -0.252 40.698 40.800 0.250 0.000 0.922 832 D HN 0.117 nan 8.370 nan 0.000 0.518 833 L N 1.065 122.190 121.223 -0.164 0.000 2.529 833 L HA 0.356 4.695 4.340 -0.001 0.000 0.260 833 L C -1.664 175.109 176.870 -0.162 0.000 0.997 833 L CA -0.821 53.899 54.840 -0.199 0.000 0.885 833 L CB 1.807 43.752 42.059 -0.190 0.000 1.185 833 L HN -0.216 nan 8.230 nan 0.000 0.442 834 V N 4.842 124.685 119.914 -0.118 0.000 2.409 834 V HA 0.483 4.602 4.120 -0.001 0.000 0.291 834 V C -0.468 175.720 176.094 0.157 0.000 1.020 834 V CA -0.483 61.795 62.300 -0.037 0.000 0.848 834 V CB 1.537 33.268 31.823 -0.154 0.000 0.990 834 V HN 0.393 nan 8.190 nan 0.000 0.430 835 F N 5.514 125.468 119.950 0.006 0.000 2.411 835 F HA 0.486 5.012 4.527 -0.001 0.000 0.350 835 F C 0.679 176.472 175.800 -0.012 0.000 1.114 835 F CA -1.122 56.880 58.000 0.003 0.000 1.135 835 F CB 1.271 40.375 39.000 0.174 0.000 1.120 835 F HN 0.695 nan 8.300 nan 0.000 0.495 836 N N 2.048 120.760 118.700 0.020 0.000 2.530 836 N HA 0.182 4.922 4.740 -0.001 0.000 0.283 836 N C 0.669 176.205 175.510 0.043 0.000 1.238 836 N CA -0.537 52.543 53.050 0.049 0.000 0.971 836 N CB 0.437 38.858 38.487 -0.109 0.000 1.195 836 N HN 0.382 nan 8.380 nan 0.000 0.583 837 E N 0.184 120.427 120.200 0.071 0.000 2.097 837 E HA -0.267 4.082 4.350 -0.001 0.000 0.196 837 E C 1.207 177.819 176.600 0.020 0.000 1.000 837 E CA 1.322 57.749 56.400 0.045 0.000 0.804 837 E CB -0.122 29.644 29.700 0.110 0.000 0.740 837 E HN 0.786 nan 8.360 nan 0.000 0.454 838 E N 1.044 121.271 120.200 0.044 0.000 2.023 838 E HA -0.208 4.142 4.350 -0.001 0.000 0.196 838 E C 1.968 178.524 176.600 -0.074 0.000 1.003 838 E CA 1.324 57.752 56.400 0.047 0.000 0.809 838 E CB 0.094 29.789 29.700 -0.009 0.000 0.755 838 E HN 0.096 nan 8.360 nan 0.000 0.449 839 K N -0.224 120.016 120.400 -0.268 0.000 2.209 839 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 839 K C 2.211 178.479 176.600 -0.553 0.000 1.048 839 K CA 1.312 57.240 56.287 -0.599 0.000 0.940 839 K CB -0.143 31.636 32.500 -1.202 0.000 0.729 839 K HN 0.308 nan 8.250 nan 0.000 0.451 840 M N -0.096 119.363 119.600 -0.235 0.000 2.117 840 M HA -0.169 4.311 4.480 -0.001 0.000 0.262 840 M C 2.002 178.371 176.300 0.116 0.000 1.065 840 M CA 1.436 56.761 55.300 0.042 0.000 1.114 840 M CB -0.336 32.292 32.600 0.046 0.000 1.361 840 M HN 0.211 nan 8.290 nan 0.000 0.408 841 H N 0.092 119.258 119.070 0.160 0.000 2.326 841 H HA -0.084 4.472 4.556 -0.001 0.000 0.301 841 H C 1.994 177.330 175.328 0.013 0.000 1.081 841 H CA 1.392 57.475 56.048 0.059 0.000 1.334 841 H CB -0.466 29.246 29.762 -0.084 0.000 1.385 841 H HN 0.526 nan 8.280 nan 0.000 0.504 842 Q N 0.520 120.364 119.800 0.073 0.000 2.226 842 Q HA -0.097 4.243 4.340 -0.001 0.000 0.204 842 Q C 2.360 178.371 176.000 0.018 0.000 0.975 842 Q CA 1.447 57.255 55.803 0.009 0.000 0.866 842 Q CB -0.022 28.676 28.738 -0.067 0.000 0.915 842 Q HN 0.399 nan 8.270 nan 0.000 0.440 843 S N -0.108 115.600 115.700 0.014 0.000 2.474 843 S HA 0.069 4.538 4.470 -0.001 0.000 0.235 843 S C 1.400 176.089 174.600 0.148 0.000 0.997 843 S CA 0.501 58.752 58.200 0.085 0.000 0.949 843 S CB -0.022 63.288 63.200 0.183 0.000 0.766 843 S HN 0.429 nan 8.310 nan 0.000 0.517 844 A N 0.803 123.717 122.820 0.158 0.000 2.952 844 A HA -0.182 4.138 4.320 -0.001 0.000 0.252 844 A C 0.730 178.433 177.584 0.199 0.000 1.323 844 A CA 1.342 53.509 52.037 0.215 0.000 0.957 844 A CB -2.726 16.437 19.000 0.272 0.000 1.130 844 A HN 1.272 nan 8.150 nan 0.000 0.799 845 M N -3.596 116.028 119.600 0.040 0.000 3.404 845 M HA 0.504 4.984 4.480 -0.001 0.000 0.398 845 M C 0.439 176.698 176.300 -0.068 0.000 1.599 845 M CA -0.266 54.890 55.300 -0.241 0.000 0.696 845 M CB -0.139 32.013 32.600 -0.747 0.000 1.427 845 M HN 0.361 nan 8.290 nan 0.000 0.502 846 Y N 1.653 121.925 120.300 -0.045 0.000 2.128 846 Y HA -0.209 4.340 4.550 -0.001 0.000 0.284 846 Y C 2.245 178.112 175.900 -0.055 0.000 1.154 846 Y CA 2.657 60.725 58.100 -0.053 0.000 1.149 846 Y CB 0.235 38.686 38.460 -0.015 0.000 0.976 846 Y HN 0.662 nan 8.280 nan 0.000 0.505 847 E N -0.021 120.182 120.200 0.005 0.000 2.110 847 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 847 E C 2.104 178.615 176.600 -0.148 0.000 0.988 847 E CA 1.372 57.730 56.400 -0.070 0.000 0.804 847 E CB -0.270 29.461 29.700 0.052 0.000 0.745 847 E HN 0.591 nan 8.360 nan 0.000 0.458 848 L N -0.010 121.120 121.223 -0.155 0.000 2.093 848 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 848 L C 2.650 179.420 176.870 -0.167 0.000 1.085 848 L CA 0.722 55.462 54.840 -0.167 0.000 0.755 848 L CB -0.327 41.585 42.059 -0.245 0.000 0.904 848 L HN 0.383 nan 8.230 nan 0.000 0.435 849 C N -0.716 118.474 119.300 -0.183 0.000 2.429 849 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 849 C C 2.889 177.757 174.990 -0.204 0.000 1.262 849 C CA 0.389 59.318 59.018 -0.148 0.000 1.733 849 C CB -0.653 27.038 27.740 -0.081 0.000 2.010 849 C HN 0.527 nan 8.230 nan 0.000 0.483 850 Q N 0.519 120.117 119.800 -0.337 0.000 2.096 850 Q HA -0.094 4.246 4.340 -0.001 0.000 0.204 850 Q C 2.452 178.376 176.000 -0.126 0.000 0.982 850 Q CA 2.106 57.751 55.803 -0.263 0.000 0.850 850 Q CB -1.103 27.426 28.738 -0.349 0.000 0.901 850 Q HN 0.759 nan 8.270 nan 0.000 0.422 851 G N 0.488 109.207 108.800 -0.135 0.000 2.446 851 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 851 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 851 G C 1.511 176.335 174.900 -0.127 0.000 1.168 851 G CA 1.002 46.036 45.100 -0.110 0.000 0.771 851 G HN 0.276 nan 8.290 nan 0.000 0.551 852 M N -0.490 119.026 119.600 -0.139 0.000 2.229 852 M HA -0.011 4.468 4.480 -0.001 0.000 0.264 852 M C 2.312 178.491 176.300 -0.201 0.000 1.063 852 M CA 1.073 56.267 55.300 -0.176 0.000 1.114 852 M CB -0.439 32.046 32.600 -0.193 0.000 1.387 852 M HN 0.375 nan 8.290 nan 0.000 0.420 853 H N 0.407 119.332 119.070 -0.242 0.000 2.387 853 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 853 H C 1.821 177.009 175.328 -0.233 0.000 1.090 853 H CA 1.295 57.203 56.048 -0.233 0.000 1.332 853 H CB 0.273 29.921 29.762 -0.191 0.000 1.386 853 H HN 0.335 nan 8.280 nan 0.000 0.516 854 Q N 0.467 120.107 119.800 -0.266 0.000 2.135 854 Q HA -0.129 4.210 4.340 -0.001 0.000 0.204 854 Q C 2.520 178.315 176.000 -0.342 0.000 0.981 854 Q CA 0.724 56.356 55.803 -0.285 0.000 0.856 854 Q CB -0.131 28.512 28.738 -0.157 0.000 0.902 854 Q HN 0.549 nan 8.270 nan 0.000 0.425 855 I N 0.542 120.895 120.570 -0.362 0.000 2.315 855 I HA -0.173 3.996 4.170 -0.001 0.000 0.248 855 I C 2.100 177.714 176.117 -0.838 0.000 1.117 855 I CA 0.974 61.987 61.300 -0.479 0.000 1.404 855 I CB -1.237 36.505 38.000 -0.431 0.000 1.071 855 I HN 0.051 nan 8.210 nan 0.000 0.419 856 S N 1.298 116.540 115.700 -0.764 0.000 2.368 856 S HA -0.105 4.365 4.470 -0.001 0.000 0.225 856 S C 2.132 176.413 174.600 -0.532 0.000 1.030 856 S CA 1.094 58.849 58.200 -0.741 0.000 0.999 856 S CB -0.429 62.483 63.200 -0.480 0.000 0.844 856 S HN 0.384 nan 8.310 nan 0.000 0.459 857 L N 1.346 122.264 121.223 -0.509 0.000 2.083 857 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 857 L C 2.716 179.451 176.870 -0.225 0.000 1.083 857 L CA 1.229 55.864 54.840 -0.341 0.000 0.752 857 L CB -0.639 41.217 42.059 -0.339 0.000 0.899 857 L HN 0.366 nan 8.230 nan 0.000 0.433 858 Q N -0.555 119.106 119.800 -0.231 0.000 2.170 858 Q HA -0.162 4.178 4.340 -0.001 0.000 0.203 858 Q C 2.230 178.232 176.000 0.003 0.000 0.976 858 Q CA 1.404 57.149 55.803 -0.097 0.000 0.858 858 Q CB -0.152 28.547 28.738 -0.064 0.000 0.907 858 Q HN 0.539 nan 8.270 nan 0.000 0.433 859 F N -0.364 119.345 119.950 -0.402 0.000 2.216 859 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 859 F C 2.178 177.563 175.800 -0.692 0.000 1.085 859 F CA 0.176 57.755 58.000 -0.702 0.000 1.326 859 F CB 0.133 38.426 39.000 -1.178 0.000 1.027 859 F HN -0.055 nan 8.300 nan 0.000 0.497 860 V N 0.385 120.190 119.914 -0.182 0.000 2.323 860 V HA -0.258 3.862 4.120 -0.001 0.000 0.244 860 V C 2.772 178.874 176.094 0.012 0.000 1.041 860 V CA 2.260 64.585 62.300 0.041 0.000 1.025 860 V CB -1.123 30.729 31.823 0.049 0.000 0.656 860 V HN 0.321 nan 8.190 nan 0.000 0.451 861 R N -0.048 120.436 120.500 -0.027 0.000 2.120 861 R HA -0.016 4.323 4.340 -0.001 0.000 0.234 861 R C 1.989 178.284 176.300 -0.008 0.000 1.123 861 R CA 1.906 57.997 56.100 -0.016 0.000 0.975 861 R CB -1.159 29.126 30.300 -0.026 0.000 0.866 861 R HN 0.610 nan 8.270 nan 0.000 0.446 862 L N -0.556 120.654 121.223 -0.023 0.000 2.477 862 L HA 0.065 4.404 4.340 -0.001 0.000 0.220 862 L C 0.173 177.035 176.870 -0.012 0.000 1.106 862 L CA -0.117 54.710 54.840 -0.022 0.000 0.851 862 L CB 0.175 42.209 42.059 -0.042 0.000 0.994 862 L HN 0.337 nan 8.230 nan 0.000 0.462 863 Q N 0.771 120.575 119.800 0.007 0.000 2.460 863 Q HA -0.201 4.138 4.340 -0.001 0.000 0.311 863 Q C -0.206 175.840 176.000 0.077 0.000 1.396 863 Q CA 0.485 56.343 55.803 0.093 0.000 0.838 863 Q CB -1.935 26.848 28.738 0.074 0.000 1.140 863 Q HN 0.276 nan 8.270 nan 0.000 0.415 864 L N 0.870 122.062 121.223 -0.052 0.000 2.543 864 L HA 0.069 4.409 4.340 -0.001 0.000 0.285 864 L C 1.020 178.010 176.870 0.199 0.000 1.236 864 L CA 1.413 56.208 54.840 -0.076 0.000 0.871 864 L CB 0.652 42.445 42.059 -0.444 0.000 1.121 864 L HN 0.402 nan 8.230 nan 0.000 0.501 865 T N 1.146 115.790 114.554 0.150 0.000 2.952 865 T HA 0.259 4.608 4.350 -0.001 0.000 0.286 865 T C 0.824 175.668 174.700 0.240 0.000 1.024 865 T CA -0.298 61.952 62.100 0.249 0.000 1.029 865 T CB 0.632 69.583 68.868 0.138 0.000 1.094 865 T HN 0.522 nan 8.240 nan 0.000 0.515 866 F N 1.343 121.411 119.950 0.198 0.000 2.171 866 F HA -0.022 4.505 4.527 -0.001 0.000 0.300 866 F C 2.090 177.835 175.800 -0.091 0.000 1.090 866 F CA 1.608 59.580 58.000 -0.046 0.000 1.293 866 F CB -0.226 38.857 39.000 0.139 0.000 1.013 866 F HN 0.648 nan 8.300 nan 0.000 0.486 867 E N 0.717 120.922 120.200 0.008 0.000 2.051 867 E HA -0.214 4.136 4.350 -0.001 0.000 0.192 867 E C 2.055 178.547 176.600 -0.179 0.000 0.991 867 E CA 1.882 58.229 56.400 -0.088 0.000 0.799 867 E CB -0.488 29.234 29.700 0.036 0.000 0.748 867 E HN 0.547 nan 8.360 nan 0.000 0.449 868 E N -0.599 119.527 120.200 -0.122 0.000 2.110 868 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 868 E C 1.871 178.347 176.600 -0.207 0.000 0.988 868 E CA 1.038 57.360 56.400 -0.130 0.000 0.804 868 E CB -0.243 29.404 29.700 -0.088 0.000 0.745 868 E HN 0.313 nan 8.360 nan 0.000 0.458 869 Y N 1.875 121.882 120.300 -0.488 0.000 2.114 869 Y HA -0.279 4.270 4.550 -0.001 0.000 0.284 869 Y C 2.627 178.226 175.900 -0.500 0.000 1.143 869 Y CA 2.246 59.965 58.100 -0.635 0.000 1.135 869 Y CB -0.889 36.739 38.460 -1.387 0.000 0.980 869 Y HN 0.075 nan 8.280 nan 0.000 0.499 870 T N -0.984 113.031 114.554 -0.899 0.000 2.720 870 T HA -0.244 4.105 4.350 -0.001 0.000 0.268 870 T C 2.007 176.444 174.700 -0.439 0.000 1.037 870 T CA 2.040 63.668 62.100 -0.787 0.000 1.144 870 T CB -1.024 67.470 68.868 -0.623 0.000 0.864 870 T HN 0.472 nan 8.240 nan 0.000 0.444 871 I N 0.797 121.190 120.570 -0.296 0.000 2.252 871 I HA -0.103 4.067 4.170 -0.001 0.000 0.245 871 I C 2.863 178.855 176.117 -0.208 0.000 1.102 871 I CA 1.441 62.652 61.300 -0.148 0.000 1.385 871 I CB -0.423 37.548 38.000 -0.048 0.000 1.064 871 I HN 0.210 nan 8.210 nan 0.000 0.414 872 M N 0.297 119.754 119.600 -0.239 0.000 2.202 872 M HA -0.247 4.233 4.480 -0.001 0.000 0.262 872 M C 2.328 178.380 176.300 -0.413 0.000 1.063 872 M CA 1.733 56.875 55.300 -0.264 0.000 1.097 872 M CB -0.354 32.171 32.600 -0.125 0.000 1.382 872 M HN 0.102 nan 8.290 nan 0.000 0.413 873 K N 0.326 120.468 120.400 -0.430 0.000 2.057 873 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 873 K C 1.624 178.067 176.600 -0.261 0.000 1.050 873 K CA 1.060 57.087 56.287 -0.432 0.000 0.935 873 K CB 0.047 32.205 32.500 -0.570 0.000 0.715 873 K HN 0.113 nan 8.250 nan 0.000 0.439 874 V N 1.708 121.481 119.914 -0.235 0.000 2.343 874 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 874 V C 2.235 178.162 176.094 -0.278 0.000 1.051 874 V CA 1.628 63.748 62.300 -0.300 0.000 1.036 874 V CB -0.433 30.912 31.823 -0.797 0.000 0.654 874 V HN 0.322 nan 8.190 nan 0.000 0.451 875 L N -0.807 120.274 121.223 -0.237 0.000 2.083 875 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 875 L C 2.416 179.206 176.870 -0.134 0.000 1.083 875 L CA 1.421 56.184 54.840 -0.129 0.000 0.752 875 L CB -0.552 41.475 42.059 -0.054 0.000 0.899 875 L HN 0.301 nan 8.230 nan 0.000 0.433 876 L N -0.519 120.562 121.223 -0.237 0.000 2.083 876 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 876 L C 2.540 179.350 176.870 -0.100 0.000 1.083 876 L CA 0.772 55.464 54.840 -0.246 0.000 0.752 876 L CB -0.426 41.392 42.059 -0.401 0.000 0.899 876 L HN 0.284 nan 8.230 nan 0.000 0.433 877 L N -0.157 121.031 121.223 -0.057 0.000 2.265 877 L HA -0.116 4.224 4.340 -0.001 0.000 0.215 877 L C 1.378 178.331 176.870 0.138 0.000 1.117 877 L CA 1.683 56.553 54.840 0.049 0.000 0.782 877 L CB -0.125 41.947 42.059 0.020 0.000 0.914 877 L HN 0.158 nan 8.230 nan 0.000 0.441 878 L N -0.447 120.836 121.223 0.099 0.000 3.094 878 L HA 0.269 4.608 4.340 -0.001 0.000 0.254 878 L C 1.211 178.213 176.870 0.219 0.000 1.298 878 L CA 0.434 55.413 54.840 0.231 0.000 1.050 878 L CB -0.257 41.812 42.059 0.016 0.000 1.420 878 L HN 0.292 nan 8.230 nan 0.000 0.548 879 S N -3.028 112.752 115.700 0.133 0.000 2.540 879 S HA 0.176 4.645 4.470 -0.001 0.000 0.222 879 S C 0.641 175.320 174.600 0.131 0.000 1.008 879 S CA -0.233 58.019 58.200 0.086 0.000 0.939 879 S CB 0.479 63.635 63.200 -0.074 0.000 0.865 879 S HN 0.201 nan 8.310 nan 0.000 0.499 880 T N 3.429 118.041 114.554 0.097 0.000 2.937 880 T HA 0.672 5.022 4.350 -0.001 0.000 0.297 880 T C -0.527 174.057 174.700 -0.194 0.000 0.991 880 T CA -0.680 61.385 62.100 -0.059 0.000 0.990 880 T CB 1.429 70.264 68.868 -0.054 0.000 0.991 880 T HN 0.488 nan 8.240 nan 0.000 0.440 881 I N 0.396 120.772 120.570 -0.323 0.000 3.042 881 I HA 0.817 4.987 4.170 -0.001 0.000 0.310 881 I C -3.075 172.821 176.117 -0.368 0.000 1.117 881 I CA -3.549 57.552 61.300 -0.332 0.000 1.003 881 I CB 2.257 40.009 38.000 -0.414 0.000 1.228 881 I HN 0.256 nan 8.210 nan 0.000 0.443 882 P HA 0.238 nan 4.420 nan 0.000 0.272 882 P C 0.417 177.658 177.300 -0.098 0.000 1.223 882 P CA -0.134 62.926 63.100 -0.066 0.000 0.784 882 P CB 0.732 32.480 31.700 0.080 0.000 0.923 883 K N 0.991 121.353 120.400 -0.063 0.000 2.057 883 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 883 K C 1.868 178.441 176.600 -0.046 0.000 1.049 883 K CA 2.585 58.838 56.287 -0.057 0.000 0.931 883 K CB -2.071 30.409 32.500 -0.034 0.000 0.714 883 K HN 0.648 nan 8.250 nan 0.000 0.440 884 D N -0.575 119.808 120.400 -0.029 0.000 2.312 884 D HA 0.371 5.011 4.640 -0.001 0.000 0.211 884 D C 1.263 177.540 176.300 -0.038 0.000 0.964 884 D CA 1.403 55.388 54.000 -0.025 0.000 0.877 884 D CB -0.457 40.336 40.800 -0.012 0.000 0.924 884 D HN 1.392 nan 8.370 nan 0.000 0.515 885 G N -1.662 107.104 108.800 -0.058 0.000 2.612 885 G HA2 0.128 4.088 3.960 -0.001 0.000 0.686 885 G HA3 0.128 4.088 3.960 -0.001 0.000 0.686 885 G C -0.491 174.363 174.900 -0.076 0.000 1.274 885 G CA -0.388 44.660 45.100 -0.087 0.000 0.849 885 G HN 0.717 nan 8.290 nan 0.000 0.595 886 L N 0.003 121.160 121.223 -0.110 0.000 2.454 886 L HA 0.558 4.898 4.340 -0.001 0.000 0.256 886 L C 2.047 178.895 176.870 -0.037 0.000 1.136 886 L CA -0.293 54.501 54.840 -0.076 0.000 0.804 886 L CB 0.991 42.978 42.059 -0.121 0.000 1.181 886 L HN 0.870 nan 8.230 nan 0.000 0.469 887 K N 0.089 120.477 120.400 -0.021 0.000 2.152 887 K HA -0.063 4.257 4.320 -0.001 0.000 0.206 887 K C 0.361 176.959 176.600 -0.004 0.000 1.048 887 K CA 1.352 57.632 56.287 -0.012 0.000 0.933 887 K CB 0.134 32.627 32.500 -0.013 0.000 0.721 887 K HN 0.520 nan 8.250 nan 0.000 0.447 888 S N 0.663 116.367 115.700 0.007 0.000 2.062 888 S HA 0.107 4.577 4.470 -0.001 0.000 0.163 888 S C -0.166 174.475 174.600 0.068 0.000 1.612 888 S CA -0.664 57.553 58.200 0.029 0.000 1.251 888 S CB 1.109 64.324 63.200 0.026 0.000 1.174 888 S HN 0.215 nan 8.310 nan 0.000 0.428 889 Q N 2.623 122.449 119.800 0.043 0.000 2.181 889 Q HA -0.074 4.266 4.340 -0.001 0.000 0.205 889 Q C 1.973 178.060 176.000 0.144 0.000 0.980 889 Q CA 2.066 57.908 55.803 0.064 0.000 0.862 889 Q CB -0.310 28.432 28.738 0.007 0.000 0.905 889 Q HN 0.759 nan 8.270 nan 0.000 0.429 890 A N -0.196 122.679 122.820 0.092 0.000 1.872 890 A HA 0.016 4.335 4.320 -0.001 0.000 0.214 890 A C 2.254 179.891 177.584 0.088 0.000 1.187 890 A CA 1.635 53.720 52.037 0.081 0.000 0.614 890 A CB -1.124 17.903 19.000 0.045 0.000 0.826 890 A HN 0.464 nan 8.150 nan 0.000 0.442 891 A N -1.084 121.784 122.820 0.081 0.000 1.933 891 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 891 A C 2.050 179.689 177.584 0.091 0.000 1.175 891 A CA 1.650 53.724 52.037 0.062 0.000 0.628 891 A CB -0.731 18.293 19.000 0.040 0.000 0.814 891 A HN 0.761 nan 8.150 nan 0.000 0.444 892 F N 1.248 121.201 119.950 0.003 0.000 2.102 892 F HA -0.060 4.466 4.527 -0.001 0.000 0.298 892 F C 2.567 178.391 175.800 0.039 0.000 1.105 892 F CA 2.403 60.416 58.000 0.022 0.000 1.239 892 F CB -0.739 38.272 39.000 0.017 0.000 0.991 892 F HN 0.336 nan 8.300 nan 0.000 0.474 893 E N 0.680 120.989 120.200 0.183 0.000 2.118 893 E HA -0.289 4.060 4.350 -0.001 0.000 0.195 893 E C 2.038 178.610 176.600 -0.047 0.000 0.992 893 E CA 1.561 58.001 56.400 0.066 0.000 0.804 893 E CB -1.180 28.606 29.700 0.144 0.000 0.741 893 E HN 0.762 nan 8.360 nan 0.000 0.458 894 E N -0.724 119.462 120.200 -0.023 0.000 2.031 894 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 894 E C 2.315 178.880 176.600 -0.059 0.000 0.994 894 E CA 1.432 57.814 56.400 -0.030 0.000 0.800 894 E CB -0.231 29.461 29.700 -0.013 0.000 0.752 894 E HN 0.593 nan 8.360 nan 0.000 0.447 895 M N 0.533 120.088 119.600 -0.074 0.000 2.080 895 M HA -0.245 4.234 4.480 -0.001 0.000 0.260 895 M C 2.532 178.831 176.300 -0.001 0.000 1.068 895 M CA 1.864 57.150 55.300 -0.024 0.000 1.109 895 M CB -0.136 32.463 32.600 -0.001 0.000 1.342 895 M HN 0.000 nan 8.290 nan 0.000 0.405 896 R N -0.822 119.557 120.500 -0.202 0.000 2.081 896 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 896 R C 1.800 178.102 176.300 0.002 0.000 1.131 896 R CA 2.245 58.249 56.100 -0.161 0.000 0.960 896 R CB -0.405 29.647 30.300 -0.413 0.000 0.856 896 R HN 0.398 nan 8.270 nan 0.000 0.436 897 T N 0.401 114.943 114.554 -0.020 0.000 2.777 897 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 897 T C 1.354 176.060 174.700 0.010 0.000 1.040 897 T CA 1.715 63.829 62.100 0.025 0.000 1.141 897 T CB -0.320 68.554 68.868 0.011 0.000 0.868 897 T HN 0.484 nan 8.240 nan 0.000 0.444 898 N N -0.186 118.487 118.700 -0.045 0.000 2.069 898 N HA -0.115 4.625 4.740 -0.001 0.000 0.191 898 N C 1.639 177.033 175.510 -0.193 0.000 1.031 898 N CA 1.198 54.162 53.050 -0.143 0.000 0.852 898 N CB -0.198 38.152 38.487 -0.228 0.000 1.018 898 N HN 0.361 nan 8.380 nan 0.000 0.423 899 Y N 1.213 121.494 120.300 -0.032 0.000 2.263 899 Y HA 0.021 4.570 4.550 -0.001 0.000 0.292 899 Y C 2.065 177.971 175.900 0.010 0.000 1.130 899 Y CA 0.642 58.726 58.100 -0.028 0.000 1.179 899 Y CB -0.152 38.280 38.460 -0.048 0.000 0.998 899 Y HN 0.064 nan 8.280 nan 0.000 0.532 900 I N 0.137 120.817 120.570 0.184 0.000 2.361 900 I HA -0.333 3.837 4.170 -0.001 0.000 0.251 900 I C 2.604 178.799 176.117 0.130 0.000 1.133 900 I CA 1.553 62.980 61.300 0.210 0.000 1.413 900 I CB -0.640 37.538 38.000 0.297 0.000 1.073 900 I HN 0.231 nan 8.210 nan 0.000 0.424 901 K N 0.558 120.986 120.400 0.048 0.000 2.002 901 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 901 K C 1.922 178.498 176.600 -0.041 0.000 1.048 901 K CA 1.502 57.776 56.287 -0.021 0.000 0.930 901 K CB -0.888 31.582 32.500 -0.049 0.000 0.714 901 K HN 0.271 nan 8.250 nan 0.000 0.438 902 E N 0.238 120.411 120.200 -0.044 0.000 2.086 902 E HA -0.193 4.157 4.350 -0.001 0.000 0.200 902 E C 2.063 178.658 176.600 -0.010 0.000 1.012 902 E CA 1.579 57.953 56.400 -0.042 0.000 0.812 902 E CB -0.466 29.212 29.700 -0.038 0.000 0.743 902 E HN 0.424 nan 8.360 nan 0.000 0.453 903 L N 1.045 122.291 121.223 0.039 0.000 2.141 903 L HA -0.103 4.237 4.340 -0.001 0.000 0.209 903 L C 2.338 179.239 176.870 0.053 0.000 1.094 903 L CA 1.497 56.369 54.840 0.054 0.000 0.763 903 L CB -0.220 41.891 42.059 0.086 0.000 0.908 903 L HN -0.058 nan 8.230 nan 0.000 0.437 904 R N 0.304 120.798 120.500 -0.011 0.000 2.062 904 R HA -0.151 4.189 4.340 -0.001 0.000 0.231 904 R C 2.330 178.488 176.300 -0.237 0.000 1.136 904 R CA 1.943 57.895 56.100 -0.246 0.000 0.948 904 R CB -0.402 29.689 30.300 -0.348 0.000 0.845 904 R HN 0.445 nan 8.270 nan 0.000 0.430 905 K N 0.294 120.602 120.400 -0.153 0.000 2.211 905 K HA -0.069 4.251 4.320 -0.001 0.000 0.203 905 K C 1.858 178.398 176.600 -0.101 0.000 1.050 905 K CA 1.574 57.783 56.287 -0.130 0.000 0.945 905 K CB -0.527 31.916 32.500 -0.094 0.000 0.732 905 K HN 0.132 nan 8.250 nan 0.000 0.451 906 M N 0.398 119.954 119.600 -0.074 0.000 2.099 906 M HA 0.031 4.510 4.480 -0.001 0.000 0.262 906 M C 1.809 178.076 176.300 -0.054 0.000 1.067 906 M CA 1.329 56.599 55.300 -0.049 0.000 1.124 906 M CB 0.070 32.651 32.600 -0.031 0.000 1.353 906 M HN 0.045 nan 8.290 nan 0.000 0.410 907 V N 0.264 120.140 119.914 -0.063 0.000 3.510 907 V HA -0.038 4.081 4.120 -0.001 0.000 0.270 907 V C 0.445 176.468 176.094 -0.117 0.000 1.201 907 V CA 0.684 62.946 62.300 -0.062 0.000 1.166 907 V CB -1.748 30.070 31.823 -0.010 0.000 0.825 907 V HN 0.381 nan 8.190 nan 0.000 0.484 908 T N 2.360 116.829 114.554 -0.142 0.000 2.761 908 T HA 0.446 4.796 4.350 -0.001 0.000 0.296 908 T C 0.443 175.087 174.700 -0.092 0.000 0.934 908 T CA -0.063 61.943 62.100 -0.157 0.000 1.091 908 T CB 0.868 69.633 68.868 -0.172 0.000 0.896 908 T HN 0.567 nan 8.240 nan 0.000 0.515 909 K N 0.556 120.909 120.400 -0.078 0.000 2.219 909 K HA 0.656 4.976 4.320 -0.001 0.000 0.258 909 K C 0.513 177.090 176.600 -0.038 0.000 1.008 909 K CA -0.170 56.090 56.287 -0.044 0.000 0.928 909 K CB -0.531 31.951 32.500 -0.030 0.000 0.983 909 K HN 1.081 nan 8.250 nan 0.000 0.484 918 W N 2.757 124.107 121.300 0.083 0.000 2.418 918 W HA 0.166 4.826 4.660 0.000 0.000 0.292 918 W C 2.550 179.194 176.519 0.207 0.000 1.213 918 W CA 1.232 58.659 57.345 0.136 0.000 1.283 918 W CB -0.097 29.406 29.460 0.072 0.000 1.119 918 W HN 0.425 nan 8.180 nan 0.000 0.542 919 Q N 0.055 120.062 119.800 0.346 0.000 2.124 919 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 919 Q C 2.231 178.404 176.000 0.290 0.000 0.977 919 Q CA 1.375 57.353 55.803 0.291 0.000 0.850 919 Q CB -0.378 28.470 28.738 0.182 0.000 0.901 919 Q HN 0.327 nan 8.270 nan 0.000 0.429 920 R N 0.038 120.656 120.500 0.195 0.000 2.073 920 R HA -0.129 4.210 4.340 -0.001 0.000 0.229 920 R C 2.072 178.448 176.300 0.126 0.000 1.120 920 R CA 0.953 57.127 56.100 0.122 0.000 0.967 920 R CB -0.229 30.108 30.300 0.062 0.000 0.862 920 R HN 0.206 nan 8.270 nan 0.000 0.436 921 F N 0.556 120.526 119.950 0.034 0.000 2.202 921 F HA -0.244 4.282 4.527 -0.001 0.000 0.301 921 F C 1.869 177.734 175.800 0.109 0.000 1.082 921 F CA 1.456 59.461 58.000 0.008 0.000 1.313 921 F CB -0.380 38.595 39.000 -0.041 0.000 1.024 921 F HN 0.132 nan 8.300 nan 0.000 0.495 922 Y N 1.005 121.386 120.300 0.135 0.000 2.220 922 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 922 Y C 2.350 178.261 175.900 0.017 0.000 1.129 922 Y CA 1.925 60.091 58.100 0.110 0.000 1.161 922 Y CB -0.801 37.770 38.460 0.184 0.000 0.997 922 Y HN 0.176 nan 8.280 nan 0.000 0.522 923 Q N 0.122 119.829 119.800 -0.155 0.000 2.084 923 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 923 Q C 2.273 178.131 176.000 -0.236 0.000 0.978 923 Q CA 1.978 57.630 55.803 -0.251 0.000 0.844 923 Q CB -0.166 28.541 28.738 -0.051 0.000 0.898 923 Q HN 0.515 nan 8.270 nan 0.000 0.426 924 L N 0.173 121.261 121.223 -0.226 0.000 2.072 924 L HA -0.136 4.204 4.340 -0.001 0.000 0.205 924 L C 2.668 179.323 176.870 -0.358 0.000 1.079 924 L CA 1.530 56.220 54.840 -0.250 0.000 0.752 924 L CB -0.954 40.951 42.059 -0.257 0.000 0.906 924 L HN 0.407 nan 8.230 nan 0.000 0.436 925 T N -2.541 111.685 114.554 -0.547 0.000 2.821 925 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 925 T C 2.172 176.741 174.700 -0.219 0.000 1.046 925 T CA 1.521 63.215 62.100 -0.676 0.000 1.139 925 T CB -0.417 67.850 68.868 -1.001 0.000 0.871 925 T HN 0.324 nan 8.240 nan 0.000 0.454 926 K N 0.987 121.360 120.400 -0.044 0.000 2.155 926 K HA 0.302 4.621 4.320 -0.001 0.000 0.203 926 K C 2.220 178.797 176.600 -0.038 0.000 1.052 926 K CA 1.235 57.544 56.287 0.036 0.000 0.948 926 K CB -1.154 31.163 32.500 -0.306 0.000 0.728 926 K HN 0.377 nan 8.250 nan 0.000 0.448 927 L N 0.582 121.749 121.223 -0.093 0.000 2.027 927 L HA 0.056 4.395 4.340 -0.001 0.000 0.206 927 L C 2.335 179.183 176.870 -0.037 0.000 1.074 927 L CA 1.518 56.340 54.840 -0.029 0.000 0.745 927 L CB -0.482 41.592 42.059 0.024 0.000 0.898 927 L HN 0.388 nan 8.230 nan 0.000 0.433 928 L N -0.533 120.629 121.223 -0.103 0.000 2.042 928 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 928 L C 2.271 179.031 176.870 -0.183 0.000 1.076 928 L CA 1.459 56.197 54.840 -0.170 0.000 0.749 928 L CB -0.865 41.104 42.059 -0.150 0.000 0.893 928 L HN 0.255 nan 8.230 nan 0.000 0.432 929 D N -0.411 119.954 120.400 -0.059 0.000 2.144 929 D HA -0.164 4.475 4.640 -0.001 0.000 0.199 929 D C 2.402 178.682 176.300 -0.034 0.000 0.984 929 D CA 1.663 55.638 54.000 -0.042 0.000 0.834 929 D CB -0.168 40.769 40.800 0.227 0.000 0.955 929 D HN 0.346 nan 8.370 nan 0.000 0.465 930 S N -0.329 115.370 115.700 -0.001 0.000 2.447 930 S HA -0.114 4.355 4.470 -0.001 0.000 0.233 930 S C 1.867 176.443 174.600 -0.040 0.000 1.006 930 S CA 0.542 58.750 58.200 0.013 0.000 0.957 930 S CB -0.198 63.005 63.200 0.005 0.000 0.773 930 S HN 0.052 nan 8.310 nan 0.000 0.507 931 M N 1.421 120.943 119.600 -0.130 0.000 2.279 931 M HA -0.026 4.454 4.480 -0.001 0.000 0.264 931 M C 1.973 178.169 176.300 -0.173 0.000 1.062 931 M CA 1.287 56.485 55.300 -0.171 0.000 1.099 931 M CB -1.565 30.872 32.600 -0.270 0.000 1.394 931 M HN 0.437 nan 8.290 nan 0.000 0.426 932 H N 0.548 119.538 119.070 -0.134 0.000 2.321 932 H HA -0.115 4.441 4.556 -0.001 0.000 0.300 932 H C 1.671 176.978 175.328 -0.035 0.000 1.087 932 H CA 1.437 57.410 56.048 -0.125 0.000 1.319 932 H CB -0.234 29.387 29.762 -0.234 0.000 1.379 932 H HN 0.367 nan 8.280 nan 0.000 0.501 933 D N 0.365 120.847 120.400 0.136 0.000 2.144 933 D HA -0.112 4.528 4.640 -0.001 0.000 0.200 933 D C 2.404 178.726 176.300 0.037 0.000 0.978 933 D CA 0.342 54.400 54.000 0.096 0.000 0.833 933 D CB -0.226 40.630 40.800 0.094 0.000 0.961 933 D HN 0.167 nan 8.370 nan 0.000 0.470 934 L N 0.932 122.157 121.223 0.003 0.000 2.017 934 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 934 L C 2.287 179.127 176.870 -0.050 0.000 1.073 934 L CA 1.380 56.200 54.840 -0.033 0.000 0.745 934 L CB -0.574 41.450 42.059 -0.058 0.000 0.894 934 L HN -0.162 nan 8.230 nan 0.000 0.432 935 V N -0.694 119.185 119.914 -0.058 0.000 2.407 935 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 935 V C 2.578 178.632 176.094 -0.067 0.000 1.055 935 V CA 1.771 64.017 62.300 -0.090 0.000 1.049 935 V CB -0.736 31.029 31.823 -0.096 0.000 0.662 935 V HN 0.528 nan 8.190 nan 0.000 0.455 936 S N 0.058 115.755 115.700 -0.006 0.000 2.359 936 S HA -0.236 4.233 4.470 -0.001 0.000 0.224 936 S C 1.749 176.343 174.600 -0.010 0.000 1.035 936 S CA 1.733 59.939 58.200 0.010 0.000 1.018 936 S CB -0.438 62.793 63.200 0.052 0.000 0.876 936 S HN 0.624 nan 8.310 nan 0.000 0.448 937 D N 1.407 121.806 120.400 -0.002 0.000 2.144 937 D HA -0.017 4.622 4.640 -0.001 0.000 0.199 937 D C 1.911 178.215 176.300 0.006 0.000 0.984 937 D CA 0.730 54.738 54.000 0.013 0.000 0.834 937 D CB -0.376 40.428 40.800 0.007 0.000 0.955 937 D HN 0.312 nan 8.370 nan 0.000 0.465 938 L N 0.179 121.372 121.223 -0.049 0.000 2.056 938 L HA -0.100 4.239 4.340 -0.001 0.000 0.207 938 L C 2.548 179.376 176.870 -0.071 0.000 1.078 938 L CA 0.594 55.399 54.840 -0.058 0.000 0.749 938 L CB -0.304 41.678 42.059 -0.129 0.000 0.901 938 L HN 0.019 nan 8.230 nan 0.000 0.433 939 L N -0.399 120.698 121.223 -0.209 0.000 2.141 939 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 939 L C 2.597 179.120 176.870 -0.579 0.000 1.094 939 L CA 1.100 55.625 54.840 -0.525 0.000 0.763 939 L CB -0.350 41.363 42.059 -0.576 0.000 0.908 939 L HN 0.360 nan 8.230 nan 0.000 0.437 940 E N 0.002 120.106 120.200 -0.159 0.000 2.072 940 E HA -0.257 4.092 4.350 -0.001 0.000 0.191 940 E C 2.131 178.837 176.600 0.177 0.000 0.985 940 E CA 1.099 57.525 56.400 0.043 0.000 0.801 940 E CB -0.041 29.720 29.700 0.102 0.000 0.750 940 E HN 0.393 nan 8.360 nan 0.000 0.452 941 F N 0.477 120.457 119.950 0.050 0.000 2.146 941 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 941 F C 2.470 178.426 175.800 0.261 0.000 1.096 941 F CA 1.393 59.490 58.000 0.162 0.000 1.275 941 F CB -0.416 38.648 39.000 0.107 0.000 1.008 941 F HN 0.210 nan 8.300 nan 0.000 0.480 942 C N 0.409 119.935 119.300 0.376 0.000 2.432 942 C HA -0.214 4.246 4.460 -0.001 0.000 0.277 942 C C 2.843 178.109 174.990 0.461 0.000 1.249 942 C CA 1.126 60.389 59.018 0.407 0.000 1.725 942 C CB -1.662 26.246 27.740 0.280 0.000 2.028 942 C HN 0.494 nan 8.230 nan 0.000 0.477 943 F N 0.047 120.172 119.950 0.292 0.000 2.134 943 F HA -0.013 4.514 4.527 -0.001 0.000 0.299 943 F C 2.261 178.201 175.800 0.234 0.000 1.097 943 F CA 1.479 59.616 58.000 0.229 0.000 1.264 943 F CB -1.950 37.160 39.000 0.184 0.000 1.001 943 F HN 0.384 nan 8.300 nan 0.000 0.479 944 Y N 1.629 122.100 120.300 0.285 0.000 2.145 944 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 944 Y C 2.782 178.728 175.900 0.077 0.000 1.145 944 Y CA 2.519 60.688 58.100 0.115 0.000 1.148 944 Y CB -0.852 37.594 38.460 -0.023 0.000 0.981 944 Y HN 0.151 nan 8.280 nan 0.000 0.507 945 T N -2.047 112.526 114.554 0.031 0.000 2.867 945 T HA -0.215 4.135 4.350 -0.001 0.000 0.268 945 T C 1.803 176.630 174.700 0.211 0.000 1.057 945 T CA 1.170 63.292 62.100 0.037 0.000 1.136 945 T CB -1.160 67.837 68.868 0.215 0.000 0.874 945 T HN 0.379 nan 8.240 nan 0.000 0.466 946 F N 3.714 123.710 119.950 0.077 0.000 2.113 946 F HA 0.016 4.543 4.527 -0.001 0.000 0.297 946 F C 2.599 178.280 175.800 -0.198 0.000 1.103 946 F CA 1.460 59.280 58.000 -0.301 0.000 1.248 946 F CB -0.219 38.557 39.000 -0.373 0.000 0.999 946 F HN 0.150 nan 8.300 nan 0.000 0.475 947 R N -0.353 120.103 120.500 -0.074 0.000 2.189 947 R HA -0.008 4.332 4.340 -0.001 0.000 0.218 947 R C 0.621 176.786 176.300 -0.226 0.000 1.074 947 R CA 1.369 57.361 56.100 -0.180 0.000 0.991 947 R CB -0.526 29.748 30.300 -0.044 0.000 0.883 947 R HN 0.211 nan 8.270 nan 0.000 0.457 948 E N 1.214 121.258 120.200 -0.260 0.000 2.585 948 E HA 0.045 4.395 4.350 -0.001 0.000 0.206 948 E C 0.885 177.406 176.600 -0.132 0.000 1.007 948 E CA 0.324 56.586 56.400 -0.229 0.000 1.028 948 E CB 1.215 30.679 29.700 -0.393 0.000 1.087 948 E HN 0.421 nan 8.360 nan 0.000 0.455 949 S N -0.225 115.419 115.700 -0.094 0.000 2.400 949 S HA -0.251 4.218 4.470 -0.001 0.000 0.232 949 S C 1.961 176.579 174.600 0.031 0.000 1.025 949 S CA 1.507 59.730 58.200 0.037 0.000 0.993 949 S CB -0.338 62.933 63.200 0.118 0.000 0.808 949 S HN 0.413 nan 8.310 nan 0.000 0.478 950 H N 2.286 121.313 119.070 -0.072 0.000 2.293 950 H HA 0.179 4.735 4.556 -0.001 0.000 0.300 950 H C 2.286 177.594 175.328 -0.034 0.000 1.082 950 H CA 1.924 57.943 56.048 -0.049 0.000 1.308 950 H CB -0.949 28.773 29.762 -0.066 0.000 1.375 950 H HN 0.448 nan 8.280 nan 0.000 0.495 951 A N 0.517 123.266 122.820 -0.117 0.000 1.902 951 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 951 A C 2.406 179.921 177.584 -0.115 0.000 1.181 951 A CA 1.652 53.606 52.037 -0.139 0.000 0.623 951 A CB -0.755 18.216 19.000 -0.048 0.000 0.818 951 A HN 0.493 nan 8.150 nan 0.000 0.443 952 L N -1.877 119.301 121.223 -0.075 0.000 2.509 952 L HA 0.053 4.392 4.340 -0.001 0.000 0.222 952 L C 0.351 177.206 176.870 -0.025 0.000 1.123 952 L CA 0.408 55.228 54.840 -0.032 0.000 0.856 952 L CB -0.194 41.856 42.059 -0.014 0.000 0.985 952 L HN 0.355 nan 8.230 nan 0.000 0.456 953 K N -0.116 120.251 120.400 -0.056 0.000 3.117 953 K HA -0.144 4.175 4.320 -0.001 0.000 0.269 953 K C -0.564 176.043 176.600 0.011 0.000 1.098 953 K CA 0.041 56.305 56.287 -0.038 0.000 0.785 953 K CB -1.888 30.582 32.500 -0.050 0.000 1.242 953 K HN 0.083 nan 8.250 nan 0.000 0.491 954 V N 1.806 121.749 119.914 0.049 0.000 2.333 954 V HA 0.105 4.225 4.120 -0.001 0.000 0.274 954 V C 0.591 176.735 176.094 0.083 0.000 1.028 954 V CA -0.457 61.867 62.300 0.041 0.000 0.851 954 V CB 1.275 33.135 31.823 0.062 0.000 1.000 954 V HN 0.152 nan 8.190 nan 0.000 0.456 955 E N 4.418 124.627 120.200 0.016 0.000 2.313 955 E HA 0.445 4.795 4.350 -0.001 0.000 0.276 955 E C -1.265 175.335 176.600 0.000 0.000 1.031 955 E CA -0.145 56.303 56.400 0.080 0.000 0.857 955 E CB 1.070 30.800 29.700 0.049 0.000 1.040 955 E HN 0.481 nan 8.360 nan 0.000 0.408 956 F N 3.137 123.148 119.950 0.101 0.000 2.495 956 F HA 0.330 4.857 4.527 -0.001 0.000 0.327 956 F C -1.759 174.102 175.800 0.102 0.000 1.103 956 F CA -2.285 55.799 58.000 0.140 0.000 0.949 956 F CB 1.314 40.462 39.000 0.247 0.000 1.142 956 F HN 0.316 nan 8.300 nan 0.000 0.457 957 P HA 0.242 nan 4.420 nan 0.000 0.276 957 P C 0.078 177.465 177.300 0.145 0.000 1.252 957 P CA -0.227 62.962 63.100 0.147 0.000 0.802 957 P CB 1.315 33.076 31.700 0.102 0.000 1.035 958 A N 1.947 124.825 122.820 0.097 0.000 1.884 958 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 958 A C 2.173 179.782 177.584 0.042 0.000 1.197 958 A CA 2.858 54.936 52.037 0.069 0.000 0.637 958 A CB -1.469 17.560 19.000 0.048 0.000 0.827 958 A HN 0.596 nan 8.150 nan 0.000 0.450 959 M N -1.086 118.532 119.600 0.031 0.000 2.108 959 M HA -0.148 4.332 4.480 -0.001 0.000 0.257 959 M C 1.676 177.932 176.300 -0.073 0.000 1.071 959 M CA 1.800 57.093 55.300 -0.011 0.000 1.093 959 M CB -0.664 31.940 32.600 0.006 0.000 1.345 959 M HN 0.257 nan 8.290 nan 0.000 0.403 960 L N -1.124 120.082 121.223 -0.029 0.000 2.131 960 L HA -0.040 4.300 4.340 -0.001 0.000 0.206 960 L C 2.359 179.161 176.870 -0.113 0.000 1.087 960 L CA 0.975 55.754 54.840 -0.101 0.000 0.767 960 L CB -0.888 41.261 42.059 0.150 0.000 0.917 960 L HN 0.162 nan 8.230 nan 0.000 0.441 961 V N -0.585 119.360 119.914 0.052 0.000 2.332 961 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 961 V C 2.390 178.445 176.094 -0.065 0.000 1.055 961 V CA 1.710 64.062 62.300 0.088 0.000 1.038 961 V CB -0.507 31.422 31.823 0.177 0.000 0.651 961 V HN 0.479 nan 8.190 nan 0.000 0.450 962 E N -0.069 120.086 120.200 -0.076 0.000 2.031 962 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 962 E C 2.204 178.695 176.600 -0.182 0.000 0.994 962 E CA 1.598 57.938 56.400 -0.100 0.000 0.800 962 E CB -0.197 29.459 29.700 -0.074 0.000 0.752 962 E HN 0.544 nan 8.360 nan 0.000 0.447 963 I N 0.909 121.317 120.570 -0.269 0.000 2.179 963 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 963 I C 2.349 178.232 176.117 -0.389 0.000 1.088 963 I CA 1.119 62.196 61.300 -0.372 0.000 1.357 963 I CB -0.238 37.381 38.000 -0.634 0.000 1.051 963 I HN 0.121 nan 8.210 nan 0.000 0.409 964 I N -0.106 120.171 120.570 -0.490 0.000 2.439 964 I HA -0.199 3.970 4.170 -0.001 0.000 0.251 964 I C 2.524 178.313 176.117 -0.547 0.000 1.139 964 I CA 0.877 61.846 61.300 -0.552 0.000 1.438 964 I CB -0.282 37.108 38.000 -1.016 0.000 1.085 964 I HN 0.110 nan 8.210 nan 0.000 0.427 965 S N 0.454 115.905 115.700 -0.416 0.000 2.399 965 S HA -0.195 4.275 4.470 -0.001 0.000 0.231 965 S C 1.925 176.421 174.600 -0.173 0.000 1.022 965 S CA 1.685 59.766 58.200 -0.198 0.000 0.983 965 S CB -0.616 62.547 63.200 -0.062 0.000 0.803 965 S HN 0.707 nan 8.310 nan 0.000 0.480 966 D N 0.210 120.498 120.400 -0.186 0.000 2.216 966 D HA 0.082 4.721 4.640 -0.001 0.000 0.208 966 D C 1.844 178.041 176.300 -0.171 0.000 0.960 966 D CA 0.748 54.653 54.000 -0.157 0.000 0.861 966 D CB -0.524 40.186 40.800 -0.151 0.000 0.985 966 D HN 0.448 nan 8.370 nan 0.000 0.493 967 Q N -0.700 118.998 119.800 -0.170 0.000 2.049 967 Q HA -0.031 4.308 4.340 -0.001 0.000 0.198 967 Q C 2.334 178.239 176.000 -0.158 0.000 0.971 967 Q CA 0.842 56.598 55.803 -0.078 0.000 0.833 967 Q CB -0.049 28.768 28.738 0.132 0.000 0.896 967 Q HN 0.607 nan 8.270 nan 0.000 0.434 968 L N 1.154 122.103 121.223 -0.457 0.000 1.971 968 L HA -0.159 4.181 4.340 -0.001 0.000 0.215 968 L C -0.719 175.865 176.870 -0.478 0.000 1.072 968 L CA 1.723 55.978 54.840 -0.975 0.000 0.758 968 L CB -1.082 40.430 42.059 -0.913 0.000 0.889 968 L HN 0.250 nan 8.230 nan 0.000 0.433 969 P HA -0.171 nan 4.420 nan 0.000 0.220 969 P C 1.023 178.281 177.300 -0.070 0.000 1.148 969 P CA 1.560 64.578 63.100 -0.136 0.000 0.803 969 P CB -0.018 31.624 31.700 -0.097 0.000 0.782 970 K N -0.256 120.115 120.400 -0.049 0.000 2.007 970 K HA -0.020 4.299 4.320 -0.001 0.000 0.206 970 K C 2.224 178.894 176.600 0.117 0.000 1.047 970 K CA 0.988 57.306 56.287 0.051 0.000 0.937 970 K CB -0.741 31.809 32.500 0.083 0.000 0.718 970 K HN -0.062 nan 8.250 nan 0.000 0.438 971 V N 2.230 122.234 119.914 0.150 0.000 2.343 971 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 971 V C 1.889 178.072 176.094 0.148 0.000 1.051 971 V CA 1.782 64.219 62.300 0.227 0.000 1.036 971 V CB -0.422 31.657 31.823 0.427 0.000 0.654 971 V HN 0.332 nan 8.190 nan 0.000 0.451 972 E N 0.573 120.809 120.200 0.060 0.000 2.338 972 E HA -0.117 4.232 4.350 -0.001 0.000 0.197 972 E C 1.967 178.595 176.600 0.046 0.000 1.007 972 E CA 1.264 57.699 56.400 0.058 0.000 0.849 972 E CB -0.117 29.578 29.700 -0.008 0.000 0.774 972 E HN 0.746 nan 8.360 nan 0.000 0.506 973 S N -0.799 114.923 115.700 0.036 0.000 2.634 973 S HA 0.246 4.716 4.470 -0.001 0.000 0.221 973 S C 1.404 176.026 174.600 0.037 0.000 0.952 973 S CA 0.130 58.349 58.200 0.031 0.000 0.930 973 S CB 0.533 63.745 63.200 0.019 0.000 0.780 973 S HN 0.292 nan 8.310 nan 0.000 0.498 974 G N 1.696 110.526 108.800 0.050 0.000 2.160 974 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.251 974 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.251 974 G C 0.365 175.281 174.900 0.026 0.000 1.008 974 G CA 0.396 45.518 45.100 0.036 0.000 0.724 974 G HN 0.627 nan 8.290 nan 0.000 0.514 975 N N 0.177 118.907 118.700 0.049 0.000 2.336 975 N HA 0.457 5.196 4.740 -0.001 0.000 0.189 975 N C 0.956 176.485 175.510 0.031 0.000 1.113 975 N CA 0.617 53.699 53.050 0.053 0.000 0.858 975 N CB 0.360 38.900 38.487 0.088 0.000 0.970 975 N HN 0.706 nan 8.380 nan 0.000 0.471 976 A N 0.544 123.355 122.820 -0.015 0.000 2.260 976 A HA 0.681 5.001 4.320 -0.001 0.000 0.314 976 A C -0.045 177.409 177.584 -0.217 0.000 1.257 976 A CA -0.610 51.280 52.037 -0.246 0.000 0.871 976 A CB 0.326 19.215 19.000 -0.185 0.000 1.166 976 A HN 0.188 nan 8.150 nan 0.000 0.522 977 K N 4.767 125.001 120.400 -0.277 0.000 2.293 977 K HA 0.735 5.054 4.320 -0.001 0.000 0.267 977 K C -3.096 173.376 176.600 -0.214 0.000 1.010 977 K CA -1.993 54.181 56.287 -0.189 0.000 0.875 977 K CB 0.838 33.250 32.500 -0.146 0.000 1.106 977 K HN 0.665 nan 8.250 nan 0.000 0.450 978 P HA 0.392 nan 4.420 nan 0.000 0.285 978 P C -0.827 176.361 177.300 -0.186 0.000 1.259 978 P CA -0.430 62.426 63.100 -0.407 0.000 0.794 978 P CB 0.871 32.053 31.700 -0.863 0.000 0.940 979 L N 4.179 125.345 121.223 -0.096 0.000 2.275 979 L HA 0.407 4.746 4.340 -0.001 0.000 0.288 979 L C 0.056 176.893 176.870 -0.056 0.000 1.046 979 L CA -0.745 54.088 54.840 -0.013 0.000 0.805 979 L CB 0.224 42.266 42.059 -0.027 0.000 1.193 979 L HN 0.357 nan 8.230 nan 0.000 0.426 980 Y N 1.278 121.502 120.300 -0.126 0.000 2.528 980 Y HA 0.359 4.908 4.550 -0.001 0.000 0.335 980 Y C 0.355 176.082 175.900 -0.289 0.000 1.093 980 Y CA -0.460 57.580 58.100 -0.100 0.000 1.134 980 Y CB 1.452 39.914 38.460 0.004 0.000 1.253 980 Y HN 0.334 nan 8.280 nan 0.000 0.478 981 F N -1.180 118.789 119.950 0.032 0.000 2.437 981 F HA 0.088 4.614 4.527 -0.001 0.000 0.288 981 F C 0.975 176.674 175.800 -0.168 0.000 1.085 981 F CA 0.518 58.418 58.000 -0.167 0.000 1.430 981 F CB 0.206 38.929 39.000 -0.461 0.000 1.120 981 F HN 0.431 nan 8.300 nan 0.000 0.556 982 H N 0.000 119.285 119.070 0.358 0.000 2.539 982 H HA 0.000 4.556 4.556 0.000 0.000 0.296 982 H CA 0.000 56.199 56.048 0.251 0.000 1.023 982 H CB 0.000 29.906 29.762 0.240 0.000 1.292 982 H HN 0.000 nan 8.280 nan 0.000 0.496