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 1hu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXDPENIK DATA SEQUENCE TQELFRKVRS ILNKLTPQXF NQLXKQVSGL TVDTEERLKG VIDLVFEKAI DATA SEQUENCE DEPSFSVAYA NXCRCLVTLK VPXXXXXXXX XNFRKLLLNR CQKEFEKDKA DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX AKDKARRRSI GNIKFIGELF DATA SEQUENCE KLKXLTEAIX HDCVVKLLKN HDEESLECLC RLLTTIGKDL DFEKAKPRXD DATA SEQUENCE QYFNQXEKIV KERKTSSRIR FXLQDVIDLR LCNWVS 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.018 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 746 P HA -0.029 nan 4.420 nan 0.000 0.218 746 P C 1.051 178.330 177.300 -0.035 0.000 1.149 746 P CA 1.236 64.320 63.100 -0.025 0.000 0.817 746 P CB 0.214 31.902 31.700 -0.020 0.000 0.785 747 E N -0.395 119.783 120.200 -0.038 0.000 2.072 747 E HA -0.139 4.211 4.350 0.001 0.000 0.191 747 E C 1.724 178.279 176.600 -0.075 0.000 0.985 747 E CA 0.842 57.212 56.400 -0.051 0.000 0.801 747 E CB -0.953 28.721 29.700 -0.043 0.000 0.750 747 E HN 0.291 nan 8.360 nan 0.000 0.452 748 N N 1.062 119.723 118.700 -0.065 0.000 2.192 748 N HA -0.139 4.601 4.740 0.001 0.000 0.188 748 N C 1.985 177.442 175.510 -0.088 0.000 1.013 748 N CA 0.734 53.737 53.050 -0.078 0.000 0.863 748 N CB -0.230 38.229 38.487 -0.047 0.000 0.990 748 N HN 0.263 nan 8.380 nan 0.000 0.430 749 I N 1.227 121.757 120.570 -0.067 0.000 2.233 749 I HA -0.213 3.957 4.170 0.001 0.000 0.243 749 I C 2.006 178.075 176.117 -0.081 0.000 1.093 749 I CA 1.043 62.307 61.300 -0.060 0.000 1.380 749 I CB -0.116 37.860 38.000 -0.039 0.000 1.067 749 I HN 0.098 nan 8.210 nan 0.000 0.413 750 K N 0.187 120.536 120.400 -0.085 0.000 2.097 750 K HA -0.114 4.206 4.320 0.001 0.000 0.206 750 K C 1.983 178.485 176.600 -0.164 0.000 1.049 750 K CA 1.630 57.861 56.287 -0.094 0.000 0.933 750 K CB -0.288 32.169 32.500 -0.072 0.000 0.717 750 K HN 0.296 nan 8.250 nan 0.000 0.442 751 T N 1.156 115.566 114.554 -0.240 0.000 2.867 751 T HA -0.156 4.194 4.350 0.001 0.000 0.268 751 T C 1.810 176.143 174.700 -0.613 0.000 1.057 751 T CA 1.204 63.011 62.100 -0.489 0.000 1.136 751 T CB -0.066 68.499 68.868 -0.505 0.000 0.874 751 T HN 0.163 nan 8.240 nan 0.000 0.466 752 Q N 1.364 120.983 119.800 -0.301 0.000 2.016 752 Q HA -0.051 4.289 4.340 0.001 0.000 0.200 752 Q C 2.124 178.086 176.000 -0.062 0.000 0.978 752 Q CA 1.608 57.321 55.803 -0.150 0.000 0.833 752 Q CB -0.164 28.533 28.738 -0.069 0.000 0.895 752 Q HN 0.585 nan 8.270 nan 0.000 0.427 753 E N -0.365 119.797 120.200 -0.063 0.000 2.150 753 E HA -0.170 4.180 4.350 0.001 0.000 0.193 753 E C 1.834 178.440 176.600 0.011 0.000 0.985 753 E CA 0.897 57.288 56.400 -0.015 0.000 0.814 753 E CB -0.190 29.498 29.700 -0.021 0.000 0.752 753 E HN 0.270 nan 8.360 nan 0.000 0.466 754 L N 0.410 121.614 121.223 -0.032 0.000 1.976 754 L HA -0.143 4.197 4.340 0.001 0.000 0.209 754 L C 1.992 178.995 176.870 0.222 0.000 1.071 754 L CA 1.749 56.617 54.840 0.046 0.000 0.746 754 L CB -0.706 41.338 42.059 -0.025 0.000 0.890 754 L HN 0.111 nan 8.230 nan 0.000 0.432 755 F N -0.246 119.714 119.950 0.016 0.000 2.126 755 F HA -0.258 4.270 4.527 0.000 0.000 0.299 755 F C 2.649 178.457 175.800 0.013 0.000 1.096 755 F CA 0.953 58.963 58.000 0.016 0.000 1.255 755 F CB -0.260 38.747 39.000 0.012 0.000 0.997 755 F HN 0.137 nan 8.300 nan 0.000 0.479 756 R N 0.528 121.153 120.500 0.209 0.000 2.092 756 R HA -0.123 4.218 4.340 0.001 0.000 0.231 756 R C 2.047 178.399 176.300 0.086 0.000 1.119 756 R CA 1.065 57.233 56.100 0.115 0.000 0.970 756 R CB -0.255 30.091 30.300 0.077 0.000 0.864 756 R HN 0.270 nan 8.270 nan 0.000 0.440 757 K N 0.179 120.631 120.400 0.087 0.000 2.057 757 K HA -0.094 4.226 4.320 0.001 0.000 0.207 757 K C 2.037 178.679 176.600 0.070 0.000 1.049 757 K CA 1.360 57.686 56.287 0.064 0.000 0.931 757 K CB -0.048 32.486 32.500 0.056 0.000 0.714 757 K HN -0.013 nan 8.250 nan 0.000 0.440 758 V N 1.269 121.242 119.914 0.098 0.000 2.358 758 V HA -0.221 3.900 4.120 0.001 0.000 0.246 758 V C 2.150 178.276 176.094 0.053 0.000 1.047 758 V CA 1.602 63.951 62.300 0.082 0.000 1.035 758 V CB -0.503 31.380 31.823 0.101 0.000 0.658 758 V HN 0.263 nan 8.190 nan 0.000 0.452 759 R N -0.037 120.492 120.500 0.048 0.000 2.096 759 R HA -0.142 4.199 4.340 0.001 0.000 0.235 759 R C 2.698 179.017 176.300 0.032 0.000 1.127 759 R CA 1.534 57.648 56.100 0.024 0.000 0.968 759 R CB -0.493 29.821 30.300 0.023 0.000 0.861 759 R HN 0.516 nan 8.270 nan 0.000 0.440 760 S N 0.940 116.664 115.700 0.039 0.000 2.348 760 S HA -0.115 4.355 4.470 0.001 0.000 0.221 760 S C 1.964 176.584 174.600 0.034 0.000 1.033 760 S CA 1.079 59.299 58.200 0.033 0.000 1.010 760 S CB -0.131 63.087 63.200 0.031 0.000 0.891 760 S HN 0.209 nan 8.310 nan 0.000 0.442 761 I N 1.179 121.772 120.570 0.038 0.000 2.163 761 I HA -0.216 3.954 4.170 0.001 0.000 0.243 761 I C 2.176 178.328 176.117 0.059 0.000 1.085 761 I CA 1.341 62.664 61.300 0.038 0.000 1.347 761 I CB -0.407 37.618 38.000 0.042 0.000 1.044 761 I HN 0.317 nan 8.210 nan 0.000 0.408 762 L N 0.250 121.518 121.223 0.075 0.000 2.217 762 L HA -0.104 4.236 4.340 0.001 0.000 0.211 762 L C 1.565 178.508 176.870 0.121 0.000 1.107 762 L CA 0.841 55.756 54.840 0.126 0.000 0.783 762 L CB -0.535 41.556 42.059 0.053 0.000 0.919 762 L HN 0.263 nan 8.230 nan 0.000 0.442 763 N N -0.268 118.473 118.700 0.069 0.000 2.449 763 N HA -0.004 4.736 4.740 0.001 0.000 0.191 763 N C -0.063 175.479 175.510 0.054 0.000 1.161 763 N CA 0.342 53.429 53.050 0.062 0.000 0.863 763 N CB 0.049 38.559 38.487 0.039 0.000 0.980 763 N HN 0.116 nan 8.380 nan 0.000 0.458 764 K N 1.265 121.689 120.400 0.041 0.000 2.383 764 K HA 0.014 4.334 4.320 0.001 0.000 0.286 764 K C 1.131 177.741 176.600 0.016 0.000 1.051 764 K CA -0.325 55.970 56.287 0.013 0.000 0.974 764 K CB 1.035 33.526 32.500 -0.014 0.000 0.968 764 K HN -0.014 nan 8.250 nan 0.000 0.475 765 L N 2.761 124.000 121.223 0.026 0.000 2.450 765 L HA -0.080 4.260 4.340 0.001 0.000 0.224 765 L C 0.123 176.995 176.870 0.003 0.000 1.149 765 L CA 1.621 56.493 54.840 0.053 0.000 0.816 765 L CB -0.214 41.879 42.059 0.056 0.000 0.932 765 L HN 0.462 nan 8.230 nan 0.000 0.449 766 T N 1.699 116.213 114.554 -0.067 0.000 2.842 766 T HA 0.347 4.698 4.350 0.001 0.000 0.308 766 T C -2.352 172.202 174.700 -0.243 0.000 1.041 766 T CA -1.164 60.846 62.100 -0.150 0.000 0.964 766 T CB 1.260 70.072 68.868 -0.093 0.000 0.972 766 T HN -0.064 nan 8.240 nan 0.000 0.460 767 P HA 0.205 nan 4.420 nan 0.000 0.261 767 P C 0.258 177.392 177.300 -0.276 0.000 1.165 767 P CA 0.434 63.233 63.100 -0.501 0.000 0.759 767 P CB 0.337 31.502 31.700 -0.892 0.000 0.772 771 N N 1.908 120.605 118.700 -0.005 0.000 2.049 771 N HA -0.267 4.473 4.740 0.001 0.000 0.198 771 N C 1.737 177.152 175.510 -0.159 0.000 1.030 771 N CA 2.458 55.443 53.050 -0.108 0.000 0.870 771 N CB -0.928 37.564 38.487 0.008 0.000 1.045 771 N HN 0.760 nan 8.380 nan 0.000 0.434 772 Q N -0.093 119.648 119.800 -0.099 0.000 2.226 772 Q HA -0.066 4.274 4.340 0.001 0.000 0.204 772 Q C 0.681 176.607 176.000 -0.122 0.000 0.975 772 Q CA 0.511 56.260 55.803 -0.090 0.000 0.866 772 Q CB -0.181 28.522 28.738 -0.059 0.000 0.915 772 Q HN 0.151 nan 8.270 nan 0.000 0.440 776 Q N 1.209 120.967 119.800 -0.070 0.000 2.050 776 Q HA -0.030 4.310 4.340 0.001 0.000 0.202 776 Q C 1.896 177.876 176.000 -0.033 0.000 0.980 776 Q CA 2.122 57.899 55.803 -0.043 0.000 0.840 776 Q CB 0.061 28.777 28.738 -0.037 0.000 0.898 776 Q HN 0.177 nan 8.270 nan 0.000 0.424 777 V N 1.076 120.961 119.914 -0.048 0.000 2.720 777 V HA -0.210 3.911 4.120 0.001 0.000 0.256 777 V C 2.163 178.241 176.094 -0.027 0.000 1.082 777 V CA 1.794 64.076 62.300 -0.030 0.000 1.101 777 V CB -0.573 31.222 31.823 -0.048 0.000 0.693 777 V HN 0.454 nan 8.190 nan 0.000 0.479 778 S N 0.315 115.990 115.700 -0.041 0.000 2.607 778 S HA 0.059 4.529 4.470 0.001 0.000 0.224 778 S C 1.580 176.169 174.600 -0.018 0.000 0.969 778 S CA 0.741 58.922 58.200 -0.031 0.000 0.927 778 S CB 0.074 63.250 63.200 -0.041 0.000 0.772 778 S HN 0.544 nan 8.310 nan 0.000 0.533 779 G N 0.799 109.591 108.800 -0.014 0.000 3.393 779 G HA2 0.490 4.450 3.960 0.001 0.000 0.255 779 G HA3 0.490 4.450 3.960 0.001 0.000 0.255 779 G C -0.016 174.886 174.900 0.004 0.000 1.097 779 G CA -0.428 44.669 45.100 -0.006 0.000 0.780 779 G HN 0.446 nan 8.290 nan 0.000 0.540 780 L N 0.075 121.303 121.223 0.009 0.000 2.330 780 L HA 0.573 4.914 4.340 0.001 0.000 0.271 780 L C -0.386 176.498 176.870 0.023 0.000 1.013 780 L CA -0.709 54.145 54.840 0.024 0.000 0.816 780 L CB 2.436 44.520 42.059 0.041 0.000 1.287 780 L HN -0.194 nan 8.230 nan 0.000 0.435 781 T N 1.348 115.917 114.554 0.026 0.000 2.991 781 T HA 0.336 4.687 4.350 0.001 0.000 0.347 781 T C -0.333 174.387 174.700 0.034 0.000 1.122 781 T CA -0.326 61.787 62.100 0.022 0.000 1.062 781 T CB 0.977 69.849 68.868 0.007 0.000 1.043 781 T HN 0.203 nan 8.240 nan 0.000 0.491 782 V N 3.929 123.873 119.914 0.050 0.000 2.217 782 V HA 0.225 4.345 4.120 0.001 0.000 0.264 782 V C 0.419 176.548 176.094 0.058 0.000 1.107 782 V CA -0.750 61.593 62.300 0.072 0.000 0.913 782 V CB 0.107 31.994 31.823 0.108 0.000 1.153 782 V HN 0.852 nan 8.190 nan 0.000 0.469 783 D N 0.637 121.060 120.400 0.038 0.000 2.363 783 D HA 0.128 4.768 4.640 0.001 0.000 0.214 783 D C 0.597 176.915 176.300 0.031 0.000 1.093 783 D CA 0.046 54.063 54.000 0.030 0.000 0.837 783 D CB 0.567 41.376 40.800 0.015 0.000 0.948 783 D HN 0.397 nan 8.370 nan 0.000 0.507 784 T N -0.377 114.201 114.554 0.040 0.000 2.906 784 T HA 0.183 4.534 4.350 0.001 0.000 0.295 784 T C 0.385 175.119 174.700 0.056 0.000 1.061 784 T CA -0.636 61.487 62.100 0.038 0.000 1.000 784 T CB 2.621 71.502 68.868 0.021 0.000 1.103 784 T HN -0.019 nan 8.240 nan 0.000 0.486 785 E N 1.435 121.663 120.200 0.048 0.000 2.106 785 E HA -0.099 4.251 4.350 0.001 0.000 0.192 785 E C 2.163 178.798 176.600 0.059 0.000 0.984 785 E CA 1.826 58.257 56.400 0.050 0.000 0.806 785 E CB 0.046 29.766 29.700 0.034 0.000 0.750 785 E HN 0.785 nan 8.360 nan 0.000 0.458 786 E N 1.105 121.341 120.200 0.059 0.000 2.204 786 E HA -0.183 4.168 4.350 0.001 0.000 0.195 786 E C 1.917 178.607 176.600 0.151 0.000 0.990 786 E CA 1.407 57.856 56.400 0.082 0.000 0.821 786 E CB -0.537 29.201 29.700 0.064 0.000 0.750 786 E HN 0.314 nan 8.360 nan 0.000 0.477 787 R N -0.758 119.824 120.500 0.137 0.000 2.075 787 R HA 0.234 4.575 4.340 0.001 0.000 0.226 787 R C 2.601 179.043 176.300 0.237 0.000 1.114 787 R CA 0.895 57.124 56.100 0.214 0.000 0.972 787 R CB -0.314 30.047 30.300 0.102 0.000 0.869 787 R HN 0.356 nan 8.270 nan 0.000 0.437 788 L N 1.517 122.833 121.223 0.156 0.000 2.017 788 L HA -0.223 4.118 4.340 0.001 0.000 0.208 788 L C 2.422 179.354 176.870 0.103 0.000 1.073 788 L CA 1.701 56.632 54.840 0.151 0.000 0.745 788 L CB -0.271 41.869 42.059 0.135 0.000 0.894 788 L HN 0.084 nan 8.230 nan 0.000 0.432 789 K N -0.008 120.430 120.400 0.063 0.000 2.147 789 K HA -0.111 4.209 4.320 0.001 0.000 0.205 789 K C 1.752 178.353 176.600 0.001 0.000 1.049 789 K CA 1.689 57.979 56.287 0.005 0.000 0.936 789 K CB -0.628 31.870 32.500 -0.005 0.000 0.722 789 K HN 0.274 nan 8.250 nan 0.000 0.446 790 G N 0.276 109.115 108.800 0.065 0.000 2.394 790 G HA2 -0.143 3.817 3.960 0.001 0.000 0.214 790 G HA3 -0.143 3.817 3.960 0.001 0.000 0.214 790 G C 1.511 176.264 174.900 -0.246 0.000 1.176 790 G CA 0.777 45.813 45.100 -0.107 0.000 0.786 790 G HN 0.174 nan 8.290 nan 0.000 0.533 791 V N 1.268 121.176 119.914 -0.009 0.000 2.255 791 V HA -0.182 3.938 4.120 0.001 0.000 0.247 791 V C 2.778 178.898 176.094 0.043 0.000 1.051 791 V CA 1.642 63.958 62.300 0.027 0.000 1.018 791 V CB -0.462 31.461 31.823 0.166 0.000 0.641 791 V HN 0.374 nan 8.190 nan 0.000 0.445 792 I N 0.092 120.717 120.570 0.091 0.000 2.194 792 I HA -0.285 3.885 4.170 0.001 0.000 0.246 792 I C 2.320 178.541 176.117 0.173 0.000 1.093 792 I CA 1.747 63.141 61.300 0.156 0.000 1.355 792 I CB -0.465 37.563 38.000 0.048 0.000 1.046 792 I HN 0.356 nan 8.210 nan 0.000 0.413 793 D N 0.629 121.036 120.400 0.010 0.000 2.117 793 D HA -0.144 4.497 4.640 0.001 0.000 0.197 793 D C 2.331 178.616 176.300 -0.024 0.000 0.987 793 D CA 1.161 55.143 54.000 -0.030 0.000 0.829 793 D CB -0.235 40.491 40.800 -0.123 0.000 0.961 793 D HN 0.294 nan 8.370 nan 0.000 0.460 794 L N 0.203 121.363 121.223 -0.105 0.000 2.046 794 L HA -0.158 4.182 4.340 0.001 0.000 0.208 794 L C 2.499 179.310 176.870 -0.098 0.000 1.077 794 L CA 0.625 55.385 54.840 -0.134 0.000 0.747 794 L CB -0.297 41.655 42.059 -0.179 0.000 0.896 794 L HN -0.033 nan 8.230 nan 0.000 0.432 795 V N -0.838 119.062 119.914 -0.023 0.000 2.358 795 V HA -0.269 3.851 4.120 0.001 0.000 0.246 795 V C 2.231 178.152 176.094 -0.288 0.000 1.047 795 V CA 1.749 63.979 62.300 -0.116 0.000 1.035 795 V CB -0.554 31.299 31.823 0.050 0.000 0.658 795 V HN 0.199 nan 8.190 nan 0.000 0.452 796 F N 0.684 120.539 119.950 -0.159 0.000 2.134 796 F HA -0.145 4.383 4.527 0.002 0.000 0.299 796 F C 2.464 178.102 175.800 -0.270 0.000 1.097 796 F CA 1.832 59.726 58.000 -0.176 0.000 1.264 796 F CB -0.440 38.547 39.000 -0.022 0.000 1.001 796 F HN 0.177 nan 8.300 nan 0.000 0.479 797 E N -0.281 119.898 120.200 -0.035 0.000 2.118 797 E HA -0.230 4.120 4.350 0.001 0.000 0.195 797 E C 2.208 178.676 176.600 -0.221 0.000 0.992 797 E CA 0.978 57.314 56.400 -0.107 0.000 0.804 797 E CB -0.061 29.581 29.700 -0.095 0.000 0.741 797 E HN 0.076 nan 8.360 nan 0.000 0.458 798 K N 0.423 120.611 120.400 -0.355 0.000 2.062 798 K HA -0.002 4.319 4.320 0.001 0.000 0.205 798 K C 1.994 178.185 176.600 -0.681 0.000 1.051 798 K CA 1.065 57.053 56.287 -0.498 0.000 0.941 798 K CB -0.263 31.840 32.500 -0.662 0.000 0.719 798 K HN 0.085 nan 8.250 nan 0.000 0.440 799 A N 1.252 123.509 122.820 -0.938 0.000 2.019 799 A HA -0.114 4.207 4.320 0.001 0.000 0.219 799 A C 1.933 179.267 177.584 -0.417 0.000 1.164 799 A CA 1.038 52.560 52.037 -0.858 0.000 0.644 799 A CB -0.348 17.669 19.000 -1.640 0.000 0.805 799 A HN 0.193 nan 8.150 nan 0.000 0.449 800 I N -0.058 120.330 120.570 -0.303 0.000 2.617 800 I HA -0.112 4.059 4.170 0.001 0.000 0.256 800 I C 1.924 177.971 176.117 -0.117 0.000 1.167 800 I CA 1.698 62.914 61.300 -0.139 0.000 1.469 800 I CB -1.186 36.770 38.000 -0.073 0.000 1.098 800 I HN 0.394 nan 8.210 nan 0.000 0.436 801 D N 1.028 121.342 120.400 -0.144 0.000 2.213 801 D HA -0.107 4.534 4.640 0.001 0.000 0.205 801 D C 0.481 176.725 176.300 -0.094 0.000 0.961 801 D CA 0.922 54.861 54.000 -0.103 0.000 0.853 801 D CB 0.344 41.086 40.800 -0.098 0.000 0.967 801 D HN 0.282 nan 8.370 nan 0.000 0.496 802 E N -0.525 119.620 120.200 -0.092 0.000 3.108 802 E HA 0.176 4.527 4.350 0.001 0.000 0.228 802 E C -2.066 174.510 176.600 -0.040 0.000 1.176 802 E CA -1.428 54.914 56.400 -0.096 0.000 0.881 802 E CB 1.885 31.556 29.700 -0.048 0.000 1.354 802 E HN 0.118 nan 8.360 nan 0.000 0.400 803 P HA -0.186 nan 4.420 nan 0.000 0.217 803 P C 1.154 178.458 177.300 0.006 0.000 1.148 803 P CA 1.110 64.203 63.100 -0.012 0.000 0.828 803 P CB 0.315 32.008 31.700 -0.012 0.000 0.783 804 S N -1.226 114.405 115.700 -0.116 0.000 2.402 804 S HA -0.143 4.327 4.470 0.001 0.000 0.233 804 S C 1.011 175.624 174.600 0.023 0.000 1.030 804 S CA 1.150 59.266 58.200 -0.140 0.000 1.003 804 S CB -0.906 62.077 63.200 -0.363 0.000 0.813 804 S HN 0.112 nan 8.310 nan 0.000 0.477 805 F N 1.807 121.738 119.950 -0.032 0.000 2.645 805 F HA 0.244 4.771 4.527 0.000 0.000 0.300 805 F C 1.989 177.571 175.800 -0.363 0.000 1.115 805 F CA -1.029 56.828 58.000 -0.238 0.000 1.355 805 F CB -1.228 37.541 39.000 -0.384 0.000 1.026 805 F HN 0.144 nan 8.300 nan 0.000 0.536 806 S N -1.656 114.128 115.700 0.140 0.000 2.469 806 S HA -0.117 4.353 4.470 0.001 0.000 0.238 806 S C 2.039 176.771 174.600 0.219 0.000 0.998 806 S CA 0.965 59.324 58.200 0.264 0.000 0.957 806 S CB -0.855 62.564 63.200 0.365 0.000 0.764 806 S HN 0.195 nan 8.310 nan 0.000 0.514 807 V N 2.051 122.021 119.914 0.093 0.000 2.358 807 V HA -0.083 4.037 4.120 0.001 0.000 0.246 807 V C 3.056 179.158 176.094 0.013 0.000 1.047 807 V CA 1.576 63.914 62.300 0.064 0.000 1.035 807 V CB -1.360 30.482 31.823 0.032 0.000 0.658 807 V HN 0.651 nan 8.190 nan 0.000 0.452 808 A N -0.641 122.099 122.820 -0.133 0.000 1.858 808 A HA -0.213 4.108 4.320 0.001 0.000 0.216 808 A C 2.062 179.578 177.584 -0.113 0.000 1.190 808 A CA 1.937 53.845 52.037 -0.214 0.000 0.617 808 A CB -0.811 17.907 19.000 -0.469 0.000 0.827 808 A HN 0.554 nan 8.150 nan 0.000 0.443 809 Y N 0.041 120.403 120.300 0.103 0.000 2.274 809 Y HA -0.047 4.504 4.550 0.001 0.000 0.290 809 Y C 2.870 178.928 175.900 0.263 0.000 1.145 809 Y CA 0.317 58.478 58.100 0.103 0.000 1.203 809 Y CB -1.043 37.347 38.460 -0.117 0.000 0.984 809 Y HN 0.321 nan 8.280 nan 0.000 0.533 810 A N 0.034 123.117 122.820 0.438 0.000 1.930 810 A HA -0.109 4.211 4.320 0.001 0.000 0.217 810 A C 1.513 179.219 177.584 0.204 0.000 1.175 810 A CA 0.678 52.897 52.037 0.303 0.000 0.627 810 A CB -0.652 18.458 19.000 0.182 0.000 0.815 810 A HN 0.310 nan 8.150 nan 0.000 0.443 814 R N 0.672 121.239 120.500 0.111 0.000 2.127 814 R HA -0.151 4.189 4.340 0.001 0.000 0.238 814 R C 1.662 177.988 176.300 0.045 0.000 1.134 814 R CA 2.154 58.302 56.100 0.080 0.000 0.975 814 R CB -0.288 30.119 30.300 0.178 0.000 0.865 814 R HN 0.673 nan 8.270 nan 0.000 0.447 815 C N 0.056 119.384 119.300 0.046 0.000 2.475 815 C HA 0.023 4.483 4.460 0.001 0.000 0.279 815 C C 2.355 177.272 174.990 -0.122 0.000 1.322 815 C CA -0.026 58.962 59.018 -0.050 0.000 1.734 815 C CB -0.633 27.045 27.740 -0.103 0.000 2.005 815 C HN 0.411 nan 8.230 nan 0.000 0.495 816 L N 0.467 121.599 121.223 -0.153 0.000 2.201 816 L HA -0.021 4.319 4.340 0.001 0.000 0.212 816 L C 2.350 178.869 176.870 -0.584 0.000 1.105 816 L CA 1.416 56.123 54.840 -0.221 0.000 0.775 816 L CB -1.545 40.523 42.059 0.015 0.000 0.913 816 L HN 0.207 nan 8.230 nan 0.000 0.440 817 V N -0.305 119.067 119.914 -0.904 0.000 3.383 817 V HA -0.126 3.995 4.120 0.001 0.000 0.272 817 V C 1.202 177.098 176.094 -0.330 0.000 1.181 817 V CA 1.091 62.844 62.300 -0.913 0.000 1.171 817 V CB -0.579 30.841 31.823 -0.672 0.000 0.800 817 V HN 0.424 nan 8.190 nan 0.000 0.515 818 T N 1.651 116.072 114.554 -0.222 0.000 3.264 818 T HA 0.404 4.754 4.350 0.001 0.000 0.257 818 T C -0.127 174.534 174.700 -0.066 0.000 0.976 818 T CA 0.092 62.131 62.100 -0.102 0.000 0.908 818 T CB -0.409 68.417 68.868 -0.071 0.000 1.082 818 T HN 0.216 nan 8.240 nan 0.000 0.567 819 L N 0.672 121.859 121.223 -0.060 0.000 2.445 819 L HA 0.703 5.043 4.340 0.001 0.000 0.262 819 L C -0.093 176.802 176.870 0.042 0.000 0.974 819 L CA -1.330 53.510 54.840 0.001 0.000 0.822 819 L CB 1.650 43.722 42.059 0.022 0.000 1.339 819 L HN -0.052 nan 8.230 nan 0.000 0.409 820 K N 1.826 122.253 120.400 0.044 0.000 2.185 820 K HA 0.823 5.144 4.320 0.001 0.000 0.269 820 K C -0.913 175.724 176.600 0.062 0.000 0.987 820 K CA -0.500 55.820 56.287 0.055 0.000 0.865 820 K CB 1.937 34.459 32.500 0.038 0.000 1.090 820 K HN 0.370 nan 8.250 nan 0.000 0.450 821 V N 4.596 124.554 119.914 0.073 0.000 2.612 821 V HA 0.473 4.594 4.120 0.001 0.000 0.301 821 V C -2.066 174.060 176.094 0.054 0.000 1.059 821 V CA -1.464 60.876 62.300 0.066 0.000 0.886 821 V CB 1.622 33.496 31.823 0.086 0.000 1.007 821 V HN 1.011 nan 8.190 nan 0.000 0.426 833 F N 2.866 122.840 119.950 0.040 0.000 2.060 833 F HA 0.160 4.688 4.527 0.001 0.000 0.295 833 F C 2.522 178.354 175.800 0.054 0.000 1.120 833 F CA 1.749 59.779 58.000 0.050 0.000 1.205 833 F CB -0.006 39.027 39.000 0.055 0.000 0.986 833 F HN -0.110 nan 8.300 nan 0.000 0.470 834 R N 0.513 121.176 120.500 0.272 0.000 2.154 834 R HA -0.224 4.116 4.340 0.001 0.000 0.248 834 R C 2.462 178.773 176.300 0.019 0.000 1.155 834 R CA 2.168 58.359 56.100 0.152 0.000 0.979 834 R CB -0.732 29.668 30.300 0.167 0.000 0.869 834 R HN 0.390 nan 8.270 nan 0.000 0.452 835 K N 1.068 121.473 120.400 0.009 0.000 2.026 835 K HA -0.080 4.241 4.320 0.001 0.000 0.208 835 K C 1.958 178.513 176.600 -0.074 0.000 1.048 835 K CA 1.651 57.929 56.287 -0.014 0.000 0.929 835 K CB -0.993 31.508 32.500 0.002 0.000 0.713 835 K HN 0.177 nan 8.250 nan 0.000 0.439 836 L N 0.041 121.179 121.223 -0.142 0.000 2.083 836 L HA -0.075 4.265 4.340 0.001 0.000 0.209 836 L C 2.810 179.538 176.870 -0.237 0.000 1.083 836 L CA 0.880 55.602 54.840 -0.197 0.000 0.752 836 L CB -0.449 41.460 42.059 -0.251 0.000 0.899 836 L HN 0.298 nan 8.230 nan 0.000 0.433 837 L N -0.149 120.913 121.223 -0.269 0.000 1.976 837 L HA -0.269 4.072 4.340 0.001 0.000 0.209 837 L C 3.100 179.932 176.870 -0.063 0.000 1.071 837 L CA 1.675 56.433 54.840 -0.136 0.000 0.746 837 L CB -0.712 41.319 42.059 -0.047 0.000 0.890 837 L HN 0.308 nan 8.230 nan 0.000 0.432 838 L N -0.830 120.379 121.223 -0.023 0.000 1.990 838 L HA -0.317 4.023 4.340 0.001 0.000 0.213 838 L C 2.005 178.855 176.870 -0.034 0.000 1.072 838 L CA 2.942 57.791 54.840 0.015 0.000 0.755 838 L CB -2.038 40.043 42.059 0.037 0.000 0.889 838 L HN 0.439 nan 8.230 nan 0.000 0.432 839 N N -1.131 117.527 118.700 -0.070 0.000 2.037 839 N HA -0.301 4.439 4.740 0.001 0.000 0.196 839 N C 2.144 177.551 175.510 -0.172 0.000 1.034 839 N CA 1.420 54.414 53.050 -0.094 0.000 0.861 839 N CB -0.230 38.198 38.487 -0.098 0.000 1.039 839 N HN 0.614 nan 8.380 nan 0.000 0.427 840 R N 1.282 121.611 120.500 -0.285 0.000 2.096 840 R HA -0.002 4.338 4.340 0.001 0.000 0.235 840 R C 2.107 178.069 176.300 -0.564 0.000 1.127 840 R CA 1.303 57.087 56.100 -0.526 0.000 0.968 840 R CB -0.872 28.903 30.300 -0.874 0.000 0.861 840 R HN 0.299 nan 8.270 nan 0.000 0.440 841 C N 0.288 119.379 119.300 -0.349 0.000 2.473 841 C HA -0.057 4.403 4.460 0.001 0.000 0.279 841 C C 2.362 177.162 174.990 -0.316 0.000 1.250 841 C CA 0.834 59.718 59.018 -0.223 0.000 1.713 841 C CB -0.837 26.903 27.740 -0.000 0.000 2.066 841 C HN 0.567 nan 8.230 nan 0.000 0.474 842 Q N 0.705 120.459 119.800 -0.076 0.000 2.443 842 Q HA -0.156 4.185 4.340 0.001 0.000 0.213 842 Q C 2.418 178.409 176.000 -0.016 0.000 0.982 842 Q CA 1.738 57.593 55.803 0.088 0.000 0.894 842 Q CB -0.252 28.563 28.738 0.128 0.000 0.947 842 Q HN 0.830 nan 8.270 nan 0.000 0.480 843 K N 1.251 121.568 120.400 -0.139 0.000 2.025 843 K HA -0.156 4.164 4.320 0.001 0.000 0.207 843 K C 1.686 178.216 176.600 -0.117 0.000 1.049 843 K CA 1.213 57.426 56.287 -0.125 0.000 0.933 843 K CB -0.398 31.991 32.500 -0.186 0.000 0.714 843 K HN 0.148 nan 8.250 nan 0.000 0.438 844 E N -0.445 119.623 120.200 -0.220 0.000 2.110 844 E HA -0.053 4.297 4.350 0.001 0.000 0.193 844 E C 1.931 178.487 176.600 -0.074 0.000 0.988 844 E CA 1.079 57.363 56.400 -0.194 0.000 0.804 844 E CB -0.279 29.238 29.700 -0.304 0.000 0.745 844 E HN 0.731 nan 8.360 nan 0.000 0.458 845 F N 1.126 121.083 119.950 0.011 0.000 2.098 845 F HA -0.136 4.391 4.527 0.000 0.000 0.294 845 F C 3.054 178.856 175.800 0.003 0.000 1.107 845 F CA 0.991 58.997 58.000 0.010 0.000 1.234 845 F CB -0.367 38.640 39.000 0.012 0.000 1.002 845 F HN 0.071 nan 8.300 nan 0.000 0.472 846 E N 1.139 121.453 120.200 0.189 0.000 2.333 846 E HA -0.179 4.171 4.350 0.001 0.000 0.198 846 E C 1.802 178.439 176.600 0.061 0.000 1.007 846 E CA 1.723 58.182 56.400 0.097 0.000 0.845 846 E CB -1.114 28.620 29.700 0.057 0.000 0.766 846 E HN 0.492 nan 8.360 nan 0.000 0.507 847 K N -0.511 119.920 120.400 0.052 0.000 2.284 847 K HA 0.251 4.571 4.320 0.001 0.000 0.198 847 K C 2.085 178.712 176.600 0.045 0.000 1.048 847 K CA 1.274 57.578 56.287 0.028 0.000 0.987 847 K CB -1.025 31.474 32.500 -0.001 0.000 0.800 847 K HN 0.606 nan 8.250 nan 0.000 0.486 848 D N 0.383 120.831 120.400 0.080 0.000 2.317 848 D HA 0.070 4.711 4.640 0.001 0.000 0.211 848 D C 2.076 178.420 176.300 0.073 0.000 0.966 848 D CA 1.430 55.483 54.000 0.088 0.000 0.876 848 D CB -0.560 40.331 40.800 0.151 0.000 0.927 848 D HN 0.608 nan 8.370 nan 0.000 0.519 849 K N -0.529 119.913 120.400 0.070 0.000 2.487 849 K HA 0.719 5.039 4.320 0.001 0.000 0.192 849 K C 1.234 177.854 176.600 0.033 0.000 1.027 849 K CA 0.830 57.146 56.287 0.048 0.000 1.054 849 K CB -0.280 32.248 32.500 0.047 0.000 0.824 849 K HN 0.832 nan 8.250 nan 0.000 0.510 882 K N 0.649 121.054 120.400 0.007 0.000 2.832 882 K HA 0.364 4.684 4.320 0.001 0.000 0.211 882 K C 0.561 177.168 176.600 0.012 0.000 1.112 882 K CA 0.914 57.208 56.287 0.010 0.000 1.108 882 K CB 0.189 32.696 32.500 0.012 0.000 0.899 882 K HN 0.732 nan 8.250 nan 0.000 0.464 883 D N -0.496 119.908 120.400 0.007 0.000 2.556 883 D HA 0.080 4.721 4.640 0.001 0.000 0.237 883 D C 1.066 177.366 176.300 0.001 0.000 1.296 883 D CA 0.192 54.195 54.000 0.005 0.000 0.807 883 D CB 0.354 41.155 40.800 0.001 0.000 1.084 883 D HN 0.199 nan 8.370 nan 0.000 0.510 884 K N -0.565 119.837 120.400 0.002 0.000 2.402 884 K HA 0.770 5.090 4.320 0.001 0.000 0.203 884 K C 2.087 178.689 176.600 0.004 0.000 1.077 884 K CA 1.146 57.433 56.287 -0.000 0.000 1.051 884 K CB 0.128 32.627 32.500 -0.002 0.000 0.907 884 K HN 0.650 nan 8.250 nan 0.000 0.554 885 A N 1.224 124.049 122.820 0.009 0.000 2.016 885 A HA 0.010 4.330 4.320 0.001 0.000 0.217 885 A C 2.290 179.887 177.584 0.022 0.000 1.162 885 A CA 1.195 53.242 52.037 0.016 0.000 0.662 885 A CB -0.217 18.796 19.000 0.021 0.000 0.812 885 A HN 0.494 nan 8.150 nan 0.000 0.450 886 R N -0.701 119.810 120.500 0.018 0.000 2.081 886 R HA -0.139 4.201 4.340 0.001 0.000 0.235 886 R C 2.762 179.072 176.300 0.016 0.000 1.131 886 R CA 1.816 57.927 56.100 0.019 0.000 0.960 886 R CB -0.433 29.872 30.300 0.009 0.000 0.856 886 R HN 0.533 nan 8.270 nan 0.000 0.436 887 R N 1.426 121.930 120.500 0.007 0.000 2.083 887 R HA -0.134 4.206 4.340 0.001 0.000 0.237 887 R C 2.037 178.342 176.300 0.008 0.000 1.137 887 R CA 1.918 58.020 56.100 0.003 0.000 0.951 887 R CB -1.303 28.994 30.300 -0.005 0.000 0.851 887 R HN 0.301 nan 8.270 nan 0.000 0.434 888 R N 0.096 120.602 120.500 0.010 0.000 2.096 888 R HA -0.107 4.234 4.340 0.001 0.000 0.235 888 R C 2.590 178.909 176.300 0.031 0.000 1.127 888 R CA 1.836 57.944 56.100 0.012 0.000 0.968 888 R CB -0.421 29.884 30.300 0.008 0.000 0.861 888 R HN 0.551 nan 8.270 nan 0.000 0.440 889 S N 0.372 116.098 115.700 0.043 0.000 2.382 889 S HA -0.076 4.394 4.470 0.001 0.000 0.228 889 S C 1.967 176.612 174.600 0.076 0.000 1.027 889 S CA 0.942 59.185 58.200 0.072 0.000 0.991 889 S CB -0.124 63.123 63.200 0.078 0.000 0.823 889 S HN 0.305 nan 8.310 nan 0.000 0.469 890 I N 2.018 122.618 120.570 0.050 0.000 2.252 890 I HA -0.032 4.138 4.170 0.001 0.000 0.245 890 I C 2.789 178.939 176.117 0.055 0.000 1.102 890 I CA 1.408 62.734 61.300 0.045 0.000 1.385 890 I CB -2.194 35.820 38.000 0.023 0.000 1.064 890 I HN 0.459 nan 8.210 nan 0.000 0.414 891 G N 0.872 109.699 108.800 0.045 0.000 2.418 891 G HA2 -0.331 3.629 3.960 0.001 0.000 0.217 891 G HA3 -0.331 3.629 3.960 0.001 0.000 0.217 891 G C 1.549 176.505 174.900 0.095 0.000 1.158 891 G CA 1.129 46.258 45.100 0.048 0.000 0.771 891 G HN 0.381 nan 8.290 nan 0.000 0.545 892 N N 0.720 119.479 118.700 0.099 0.000 2.058 892 N HA -0.066 4.675 4.740 0.001 0.000 0.191 892 N C 2.221 177.836 175.510 0.176 0.000 1.037 892 N CA 1.285 54.423 53.050 0.145 0.000 0.848 892 N CB -0.311 38.226 38.487 0.085 0.000 1.021 892 N HN 0.377 nan 8.380 nan 0.000 0.422 893 I N 0.414 121.076 120.570 0.153 0.000 2.264 893 I HA -0.274 3.897 4.170 0.001 0.000 0.248 893 I C 2.409 178.600 176.117 0.124 0.000 1.111 893 I CA 1.049 62.443 61.300 0.156 0.000 1.382 893 I CB -0.314 37.764 38.000 0.130 0.000 1.060 893 I HN 0.286 nan 8.210 nan 0.000 0.418 894 K N 0.868 121.343 120.400 0.125 0.000 2.057 894 K HA -0.245 4.076 4.320 0.001 0.000 0.207 894 K C 2.265 178.975 176.600 0.183 0.000 1.049 894 K CA 1.629 57.990 56.287 0.124 0.000 0.931 894 K CB -0.201 32.365 32.500 0.110 0.000 0.714 894 K HN 0.153 nan 8.250 nan 0.000 0.440 895 F N 1.840 121.810 119.950 0.033 0.000 2.084 895 F HA -0.076 4.451 4.527 0.000 0.000 0.296 895 F C 1.800 177.618 175.800 0.030 0.000 1.111 895 F CA 1.130 59.137 58.000 0.012 0.000 1.224 895 F CB -0.449 38.517 39.000 -0.057 0.000 0.991 895 F HN -0.041 nan 8.300 nan 0.000 0.471 896 I N 0.250 120.768 120.570 -0.087 0.000 2.264 896 I HA -0.280 3.890 4.170 0.001 0.000 0.248 896 I C 2.616 178.723 176.117 -0.017 0.000 1.111 896 I CA 1.532 62.760 61.300 -0.120 0.000 1.382 896 I CB -1.213 36.833 38.000 0.078 0.000 1.060 896 I HN 0.328 nan 8.210 nan 0.000 0.418 897 G N -0.239 108.586 108.800 0.041 0.000 2.421 897 G HA2 -0.223 3.737 3.960 0.001 0.000 0.217 897 G HA3 -0.223 3.737 3.960 0.001 0.000 0.217 897 G C 1.525 176.491 174.900 0.110 0.000 1.143 897 G CA 0.384 45.535 45.100 0.086 0.000 0.784 897 G HN 0.246 nan 8.290 nan 0.000 0.541 898 E N 0.286 120.517 120.200 0.052 0.000 2.107 898 E HA 0.069 4.419 4.350 0.001 0.000 0.191 898 E C 2.576 179.172 176.600 -0.007 0.000 0.982 898 E CA 0.397 56.827 56.400 0.049 0.000 0.809 898 E CB -0.286 29.478 29.700 0.108 0.000 0.756 898 E HN 0.415 nan 8.360 nan 0.000 0.459 899 L N -0.526 120.627 121.223 -0.117 0.000 2.056 899 L HA -0.112 4.228 4.340 0.001 0.000 0.207 899 L C 2.233 179.109 176.870 0.009 0.000 1.078 899 L CA 1.074 55.847 54.840 -0.111 0.000 0.749 899 L CB -0.435 41.473 42.059 -0.252 0.000 0.901 899 L HN 0.189 nan 8.230 nan 0.000 0.433 900 F N 1.079 120.989 119.950 -0.067 0.000 2.269 900 F HA -0.198 4.330 4.527 0.000 0.000 0.301 900 F C 2.247 178.030 175.800 -0.029 0.000 1.082 900 F CA 1.451 59.433 58.000 -0.030 0.000 1.360 900 F CB -0.157 38.830 39.000 -0.022 0.000 1.041 900 F HN -0.115 nan 8.300 nan 0.000 0.512 901 K N 0.158 120.532 120.400 -0.043 0.000 2.486 901 K HA 0.057 4.377 4.320 0.001 0.000 0.194 901 K C 1.036 177.532 176.600 -0.172 0.000 1.033 901 K CA 0.526 56.736 56.287 -0.128 0.000 1.004 901 K CB -0.022 32.478 32.500 0.001 0.000 0.798 901 K HN 0.362 nan 8.250 nan 0.000 0.495 902 L N 0.722 121.855 121.223 -0.151 0.000 2.965 902 L HA 0.143 4.483 4.340 0.001 0.000 0.254 902 L C 0.206 176.995 176.870 -0.135 0.000 1.220 902 L CA -0.303 54.462 54.840 -0.124 0.000 1.023 902 L CB -0.091 41.927 42.059 -0.068 0.000 1.355 902 L HN 0.070 nan 8.230 nan 0.000 0.545 906 T N -3.604 111.111 114.554 0.269 0.000 2.909 906 T HA 0.308 4.659 4.350 0.001 0.000 0.286 906 T C 0.679 175.574 174.700 0.326 0.000 1.002 906 T CA -0.634 61.627 62.100 0.268 0.000 1.074 906 T CB 1.555 70.521 68.868 0.163 0.000 0.984 906 T HN 0.701 nan 8.240 nan 0.000 0.495 907 E N 1.283 121.696 120.200 0.355 0.000 2.265 907 E HA -0.103 4.247 4.350 0.001 0.000 0.196 907 E C 2.307 179.003 176.600 0.161 0.000 0.996 907 E CA 0.961 57.491 56.400 0.216 0.000 0.832 907 E CB -0.330 29.531 29.700 0.269 0.000 0.756 907 E HN 0.829 nan 8.360 nan 0.000 0.491 908 A N 1.196 124.124 122.820 0.179 0.000 1.933 908 A HA -0.101 4.219 4.320 0.001 0.000 0.218 908 A C 1.440 179.085 177.584 0.101 0.000 1.175 908 A CA 0.516 52.647 52.037 0.156 0.000 0.628 908 A CB -0.291 18.763 19.000 0.090 0.000 0.814 908 A HN 0.186 nan 8.150 nan 0.000 0.444 912 D N 1.274 121.606 120.400 -0.113 0.000 2.104 912 D HA -0.112 4.529 4.640 0.001 0.000 0.194 912 D C 2.007 178.076 176.300 -0.384 0.000 0.994 912 D CA 1.361 55.174 54.000 -0.311 0.000 0.830 912 D CB -0.280 40.159 40.800 -0.601 0.000 0.959 912 D HN 0.292 nan 8.370 nan 0.000 0.452 913 C N 0.027 119.115 119.300 -0.353 0.000 2.413 913 C HA -0.096 4.364 4.460 0.001 0.000 0.277 913 C C 2.933 177.792 174.990 -0.219 0.000 1.228 913 C CA 0.224 59.108 59.018 -0.224 0.000 1.731 913 C CB -0.912 26.758 27.740 -0.118 0.000 2.042 913 C HN 0.168 nan 8.230 nan 0.000 0.468 914 V N 0.687 120.420 119.914 -0.302 0.000 2.255 914 V HA -0.226 3.895 4.120 0.001 0.000 0.247 914 V C 2.451 178.317 176.094 -0.380 0.000 1.051 914 V CA 2.271 64.320 62.300 -0.419 0.000 1.018 914 V CB -0.755 30.626 31.823 -0.736 0.000 0.641 914 V HN 0.474 nan 8.190 nan 0.000 0.445 915 V N 0.065 119.793 119.914 -0.311 0.000 2.332 915 V HA -0.294 3.827 4.120 0.001 0.000 0.248 915 V C 2.486 178.514 176.094 -0.111 0.000 1.055 915 V CA 2.374 64.587 62.300 -0.147 0.000 1.038 915 V CB -0.718 31.084 31.823 -0.036 0.000 0.651 915 V HN 0.555 nan 8.190 nan 0.000 0.450 916 K N 0.389 120.711 120.400 -0.130 0.000 2.097 916 K HA -0.086 4.234 4.320 0.001 0.000 0.205 916 K C 1.858 178.428 176.600 -0.051 0.000 1.050 916 K CA 1.587 57.829 56.287 -0.075 0.000 0.938 916 K CB -0.495 31.963 32.500 -0.071 0.000 0.718 916 K HN 0.430 nan 8.250 nan 0.000 0.442 917 L N 0.038 121.212 121.223 -0.083 0.000 2.109 917 L HA -0.084 4.257 4.340 0.001 0.000 0.207 917 L C 2.299 179.138 176.870 -0.051 0.000 1.086 917 L CA 0.887 55.688 54.840 -0.064 0.000 0.760 917 L CB -0.331 41.673 42.059 -0.093 0.000 0.910 917 L HN 0.148 nan 8.230 nan 0.000 0.437 918 L N 0.167 121.342 121.223 -0.080 0.000 2.093 918 L HA -0.210 4.131 4.340 0.001 0.000 0.208 918 L C 3.224 180.094 176.870 -0.001 0.000 1.085 918 L CA 1.420 56.232 54.840 -0.046 0.000 0.755 918 L CB -0.802 41.218 42.059 -0.064 0.000 0.904 918 L HN 0.234 nan 8.230 nan 0.000 0.435 919 K N 0.593 120.990 120.400 -0.006 0.000 2.020 919 K HA -0.148 4.172 4.320 0.001 0.000 0.212 919 K C 0.867 177.504 176.600 0.062 0.000 1.050 919 K CA 1.701 57.996 56.287 0.014 0.000 0.929 919 K CB -1.257 31.246 32.500 0.006 0.000 0.714 919 K HN 0.456 nan 8.250 nan 0.000 0.443 920 N N 1.792 120.532 118.700 0.067 0.000 2.406 920 N HA 0.054 4.795 4.740 0.001 0.000 0.251 920 N C -0.259 175.329 175.510 0.128 0.000 1.069 920 N CA -0.288 52.827 53.050 0.109 0.000 0.947 920 N CB 0.831 39.345 38.487 0.045 0.000 1.111 920 N HN 0.676 nan 8.380 nan 0.000 0.497 921 H N -0.087 118.973 119.070 -0.017 0.000 2.704 921 H HA 0.094 4.651 4.556 0.001 0.000 0.315 921 H C -0.566 174.753 175.328 -0.015 0.000 1.117 921 H CA -0.669 55.367 56.048 -0.020 0.000 1.129 921 H CB -0.702 29.049 29.762 -0.018 0.000 1.439 921 H HN 0.510 nan 8.280 nan 0.000 0.528 922 D N 0.189 120.467 120.400 -0.203 0.000 2.312 922 D HA -0.012 4.628 4.640 0.001 0.000 0.248 922 D C 0.588 176.828 176.300 -0.100 0.000 1.086 922 D CA -0.610 53.266 54.000 -0.208 0.000 0.948 922 D CB 1.846 42.558 40.800 -0.147 0.000 1.162 922 D HN 0.218 nan 8.370 nan 0.000 0.446 923 E N 0.593 120.743 120.200 -0.083 0.000 2.086 923 E HA -0.275 4.075 4.350 0.001 0.000 0.205 923 E C 1.676 178.258 176.600 -0.029 0.000 1.027 923 E CA 1.761 58.136 56.400 -0.042 0.000 0.830 923 E CB 0.057 29.738 29.700 -0.031 0.000 0.751 923 E HN 0.586 nan 8.360 nan 0.000 0.456 924 E N -0.015 120.166 120.200 -0.030 0.000 2.070 924 E HA -0.190 4.160 4.350 0.001 0.000 0.197 924 E C 2.288 178.878 176.600 -0.016 0.000 1.004 924 E CA 1.276 57.664 56.400 -0.019 0.000 0.805 924 E CB -0.055 29.634 29.700 -0.018 0.000 0.744 924 E HN 0.082 nan 8.360 nan 0.000 0.451 925 S N 0.744 116.431 115.700 -0.022 0.000 2.355 925 S HA -0.096 4.374 4.470 0.001 0.000 0.222 925 S C 2.041 176.626 174.600 -0.024 0.000 1.031 925 S CA 0.700 58.889 58.200 -0.018 0.000 0.993 925 S CB -0.151 63.040 63.200 -0.014 0.000 0.859 925 S HN 0.192 nan 8.310 nan 0.000 0.453 926 L N 1.072 122.281 121.223 -0.024 0.000 2.046 926 L HA -0.149 4.192 4.340 0.001 0.000 0.208 926 L C 2.685 179.543 176.870 -0.020 0.000 1.077 926 L CA 1.512 56.337 54.840 -0.025 0.000 0.747 926 L CB -0.517 41.532 42.059 -0.016 0.000 0.896 926 L HN 0.395 nan 8.230 nan 0.000 0.432 927 E N -0.470 119.724 120.200 -0.010 0.000 2.106 927 E HA -0.266 4.085 4.350 0.001 0.000 0.192 927 E C 2.385 178.984 176.600 -0.001 0.000 0.984 927 E CA 1.414 57.814 56.400 0.000 0.000 0.806 927 E CB -0.089 29.614 29.700 0.004 0.000 0.750 927 E HN 0.515 nan 8.360 nan 0.000 0.458 928 C N 0.265 119.561 119.300 -0.006 0.000 2.429 928 C HA -0.113 4.348 4.460 0.001 0.000 0.277 928 C C 2.585 177.563 174.990 -0.019 0.000 1.262 928 C CA 0.966 59.981 59.018 -0.005 0.000 1.733 928 C CB -1.126 26.612 27.740 -0.003 0.000 2.010 928 C HN 0.613 nan 8.230 nan 0.000 0.483 929 L N 0.921 122.121 121.223 -0.039 0.000 2.046 929 L HA -0.048 4.292 4.340 0.001 0.000 0.208 929 L C 2.522 179.364 176.870 -0.048 0.000 1.077 929 L CA 2.389 57.187 54.840 -0.071 0.000 0.747 929 L CB -1.133 40.866 42.059 -0.101 0.000 0.896 929 L HN 0.495 nan 8.230 nan 0.000 0.432 930 C N -0.417 118.870 119.300 -0.022 0.000 2.446 930 C HA -0.089 4.372 4.460 0.001 0.000 0.277 930 C C 2.811 177.826 174.990 0.042 0.000 1.275 930 C CA 0.797 59.823 59.018 0.013 0.000 1.727 930 C CB -0.977 26.776 27.740 0.021 0.000 2.010 930 C HN 0.513 nan 8.230 nan 0.000 0.486 931 R N -0.001 120.516 120.500 0.029 0.000 2.075 931 R HA -0.077 4.263 4.340 0.001 0.000 0.232 931 R C 2.076 178.398 176.300 0.038 0.000 1.126 931 R CA 1.047 57.171 56.100 0.039 0.000 0.963 931 R CB -0.552 29.766 30.300 0.031 0.000 0.858 931 R HN 0.386 nan 8.270 nan 0.000 0.435 932 L N 1.172 122.403 121.223 0.014 0.000 1.955 932 L HA -0.171 4.169 4.340 0.001 0.000 0.213 932 L C 2.051 178.923 176.870 0.003 0.000 1.072 932 L CA 1.730 56.567 54.840 -0.006 0.000 0.755 932 L CB -0.526 41.505 42.059 -0.048 0.000 0.888 932 L HN 0.135 nan 8.230 nan 0.000 0.432 933 L N -1.111 120.121 121.223 0.014 0.000 2.187 933 L HA -0.249 4.091 4.340 0.001 0.000 0.213 933 L C 2.297 179.282 176.870 0.192 0.000 1.100 933 L CA 1.609 56.504 54.840 0.092 0.000 0.765 933 L CB -0.922 41.239 42.059 0.170 0.000 0.904 933 L HN 0.386 nan 8.230 nan 0.000 0.437 934 T N -1.644 113.020 114.554 0.183 0.000 2.777 934 T HA -0.154 4.197 4.350 0.001 0.000 0.266 934 T C 1.912 176.703 174.700 0.152 0.000 1.040 934 T CA 1.829 64.066 62.100 0.229 0.000 1.141 934 T CB -0.089 68.876 68.868 0.161 0.000 0.868 934 T HN 0.312 nan 8.240 nan 0.000 0.444 935 T N 1.932 116.536 114.554 0.082 0.000 2.896 935 T HA 0.141 4.491 4.350 0.001 0.000 0.263 935 T C 1.752 176.462 174.700 0.016 0.000 1.050 935 T CA 0.859 62.991 62.100 0.052 0.000 1.140 935 T CB -0.130 68.769 68.868 0.052 0.000 0.877 935 T HN 0.626 nan 8.240 nan 0.000 0.457 936 I N -2.051 118.508 120.570 -0.018 0.000 4.154 936 I HA 0.513 4.683 4.170 0.001 0.000 0.334 936 I C 2.099 178.077 176.117 -0.232 0.000 1.371 936 I CA -0.256 61.021 61.300 -0.039 0.000 1.110 936 I CB -0.311 37.729 38.000 0.068 0.000 1.085 936 I HN 0.073 nan 8.210 nan 0.000 0.398 937 G N 3.602 112.180 108.800 -0.369 0.000 2.599 937 G HA2 -0.393 3.567 3.960 0.001 0.000 0.219 937 G HA3 -0.393 3.567 3.960 0.001 0.000 0.219 937 G C 1.619 175.718 174.900 -1.336 0.000 1.193 937 G CA 1.847 46.433 45.100 -0.856 0.000 0.778 937 G HN 0.704 nan 8.290 nan 0.000 0.589 938 K N 0.004 119.443 120.400 -1.603 0.000 2.148 938 K HA -0.038 4.283 4.320 0.001 0.000 0.204 938 K C 1.756 178.069 176.600 -0.478 0.000 1.050 938 K CA 1.617 57.152 56.287 -1.254 0.000 0.942 938 K CB -0.203 31.816 32.500 -0.802 0.000 0.724 938 K HN 0.173 nan 8.250 nan 0.000 0.446 939 D N 1.575 121.798 120.400 -0.295 0.000 2.117 939 D HA -0.116 4.524 4.640 0.001 0.000 0.197 939 D C 2.041 178.319 176.300 -0.036 0.000 0.987 939 D CA 1.141 55.090 54.000 -0.083 0.000 0.829 939 D CB -0.064 40.765 40.800 0.049 0.000 0.961 939 D HN 0.263 nan 8.370 nan 0.000 0.460 940 L N 0.443 121.607 121.223 -0.097 0.000 2.291 940 L HA -0.064 4.277 4.340 0.001 0.000 0.214 940 L C 0.855 177.737 176.870 0.019 0.000 1.120 940 L CA 0.386 55.199 54.840 -0.045 0.000 0.799 940 L CB -0.068 41.879 42.059 -0.187 0.000 0.925 940 L HN -0.197 nan 8.230 nan 0.000 0.446 941 D N 0.811 121.164 120.400 -0.078 0.000 2.671 941 D HA 0.109 4.750 4.640 0.001 0.000 0.228 941 D C -0.035 176.289 176.300 0.040 0.000 1.102 941 D CA 0.135 54.147 54.000 0.019 0.000 1.044 941 D CB -0.488 40.324 40.800 0.021 0.000 1.113 941 D HN 0.032 nan 8.370 nan 0.000 0.480 942 F N -0.065 119.923 119.950 0.063 0.000 2.379 942 F HA 0.560 5.087 4.527 0.001 0.000 0.332 942 F C 1.716 177.546 175.800 0.050 0.000 1.096 942 F CA -0.495 57.536 58.000 0.052 0.000 1.105 942 F CB -0.092 38.944 39.000 0.059 0.000 1.189 942 F HN 0.283 nan 8.300 nan 0.000 0.515 943 E N 1.031 121.253 120.200 0.038 0.000 2.197 943 E HA -0.235 4.115 4.350 0.001 0.000 0.205 943 E C 1.894 178.505 176.600 0.019 0.000 1.029 943 E CA 2.924 59.340 56.400 0.028 0.000 0.828 943 E CB -1.372 28.341 29.700 0.021 0.000 0.737 943 E HN 1.464 nan 8.360 nan 0.000 0.464 944 K N -0.642 119.769 120.400 0.018 0.000 2.365 944 K HA 0.640 4.960 4.320 0.001 0.000 0.197 944 K C 2.307 178.903 176.600 -0.007 0.000 1.042 944 K CA 1.203 57.492 56.287 0.003 0.000 0.987 944 K CB -0.167 32.334 32.500 0.001 0.000 0.779 944 K HN 0.870 nan 8.250 nan 0.000 0.484 945 A N 0.692 123.523 122.820 0.019 0.000 2.267 945 A HA 0.132 4.452 4.320 0.001 0.000 0.213 945 A C 1.824 179.428 177.584 0.034 0.000 1.192 945 A CA 0.266 52.316 52.037 0.022 0.000 0.851 945 A CB 0.088 19.166 19.000 0.131 0.000 0.881 945 A HN 0.254 nan 8.150 nan 0.000 0.494 946 K N 0.833 121.252 120.400 0.032 0.000 2.077 946 K HA -0.179 4.141 4.320 0.001 0.000 0.213 946 K C -0.645 175.952 176.600 -0.005 0.000 1.051 946 K CA 2.132 58.435 56.287 0.027 0.000 0.929 946 K CB -1.616 30.894 32.500 0.017 0.000 0.715 946 K HN 0.470 nan 8.250 nan 0.000 0.451 947 P HA -0.130 nan 4.420 nan 0.000 0.216 947 P C 0.681 177.911 177.300 -0.116 0.000 1.153 947 P CA 1.174 64.240 63.100 -0.058 0.000 0.848 947 P CB 0.024 31.691 31.700 -0.057 0.000 0.787 951 Q N -0.145 119.653 119.800 -0.004 0.000 2.083 951 Q HA -0.039 4.301 4.340 0.001 0.000 0.198 951 Q C 1.710 177.785 176.000 0.126 0.000 0.969 951 Q CA 1.181 56.986 55.803 0.004 0.000 0.838 951 Q CB 0.072 28.751 28.738 -0.098 0.000 0.900 951 Q HN 0.423 nan 8.270 nan 0.000 0.436 952 Y N -0.841 119.556 120.300 0.161 0.000 2.097 952 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 952 Y C 1.993 177.895 175.900 0.003 0.000 1.152 952 Y CA 0.693 58.837 58.100 0.074 0.000 1.136 952 Y CB -0.223 38.291 38.460 0.090 0.000 0.975 952 Y HN 0.151 nan 8.280 nan 0.000 0.498 953 F N 0.362 120.443 119.950 0.217 0.000 2.269 953 F HA -0.217 4.310 4.527 0.000 0.000 0.301 953 F C 1.929 177.771 175.800 0.069 0.000 1.082 953 F CA 1.096 59.169 58.000 0.123 0.000 1.360 953 F CB -0.558 38.500 39.000 0.096 0.000 1.041 953 F HN 0.120 nan 8.300 nan 0.000 0.512 954 N N -0.250 118.572 118.700 0.204 0.000 2.300 954 N HA -0.059 4.682 4.740 0.001 0.000 0.179 954 N C 0.810 176.361 175.510 0.068 0.000 1.016 954 N CA 0.457 53.573 53.050 0.111 0.000 0.876 954 N CB -0.288 38.247 38.487 0.081 0.000 0.979 954 N HN 0.382 nan 8.380 nan 0.000 0.432 958 K N 1.520 121.920 120.400 0.001 0.000 2.097 958 K HA 0.071 4.391 4.320 0.001 0.000 0.206 958 K C 2.107 178.701 176.600 -0.009 0.000 1.049 958 K CA 1.530 57.814 56.287 -0.005 0.000 0.933 958 K CB -0.920 31.578 32.500 -0.003 0.000 0.717 958 K HN 0.209 nan 8.250 nan 0.000 0.442 959 I N 0.579 121.144 120.570 -0.008 0.000 2.361 959 I HA -0.214 3.956 4.170 0.001 0.000 0.251 959 I C 2.278 178.390 176.117 -0.008 0.000 1.133 959 I CA 0.793 62.093 61.300 0.000 0.000 1.413 959 I CB -0.011 37.993 38.000 0.007 0.000 1.073 959 I HN 0.137 nan 8.210 nan 0.000 0.424 960 V N 0.670 120.571 119.914 -0.022 0.000 2.255 960 V HA -0.276 3.845 4.120 0.001 0.000 0.243 960 V C 2.489 178.558 176.094 -0.042 0.000 1.038 960 V CA 1.770 64.046 62.300 -0.042 0.000 1.008 960 V CB -0.582 31.209 31.823 -0.053 0.000 0.645 960 V HN 0.347 nan 8.190 nan 0.000 0.449 961 K N -0.031 120.349 120.400 -0.032 0.000 2.074 961 K HA -0.172 4.149 4.320 0.001 0.000 0.209 961 K C 0.691 177.277 176.600 -0.023 0.000 1.048 961 K CA 1.183 57.453 56.287 -0.029 0.000 0.926 961 K CB 0.029 32.517 32.500 -0.020 0.000 0.713 961 K HN 0.355 nan 8.250 nan 0.000 0.444 962 E N 1.313 121.504 120.200 -0.015 0.000 2.089 962 E HA 0.052 4.402 4.350 0.001 0.000 0.284 962 E C -0.556 176.042 176.600 -0.004 0.000 1.023 962 E CA -0.072 56.323 56.400 -0.008 0.000 0.819 962 E CB 1.224 30.922 29.700 -0.003 0.000 1.076 962 E HN 0.162 nan 8.360 nan 0.000 0.396 963 R N 2.280 122.776 120.500 -0.007 0.000 4.624 963 R HA 0.018 4.358 4.340 0.001 0.000 0.214 963 R C 1.194 177.498 176.300 0.007 0.000 2.026 963 R CA 0.090 56.186 56.100 -0.006 0.000 1.676 963 R CB -0.639 29.654 30.300 -0.012 0.000 1.291 963 R HN 0.272 nan 8.270 nan 0.000 0.739 964 K N 0.623 121.035 120.400 0.020 0.000 2.417 964 K HA 0.018 4.339 4.320 0.001 0.000 0.196 964 K C 0.770 177.388 176.600 0.029 0.000 1.023 964 K CA 0.640 56.948 56.287 0.034 0.000 1.122 964 K CB 0.221 32.759 32.500 0.064 0.000 0.850 964 K HN 0.437 nan 8.250 nan 0.000 0.521 965 T N -1.917 112.648 114.554 0.019 0.000 2.916 965 T HA 0.505 4.855 4.350 0.001 0.000 0.292 965 T C 0.230 174.935 174.700 0.009 0.000 1.055 965 T CA -0.056 62.050 62.100 0.010 0.000 1.009 965 T CB 1.392 70.267 68.868 0.012 0.000 1.118 965 T HN 0.355 nan 8.240 nan 0.000 0.497 966 S N 1.196 116.904 115.700 0.013 0.000 2.563 966 S HA 0.126 4.597 4.470 0.001 0.000 0.284 966 S C 1.609 176.236 174.600 0.046 0.000 1.331 966 S CA -0.126 58.091 58.200 0.029 0.000 1.047 966 S CB 0.451 63.670 63.200 0.032 0.000 0.859 966 S HN 1.179 nan 8.310 nan 0.000 0.514 967 S N 1.980 117.723 115.700 0.072 0.000 2.419 967 S HA -0.200 4.270 4.470 0.001 0.000 0.233 967 S C 1.793 176.544 174.600 0.251 0.000 1.016 967 S CA 0.743 59.010 58.200 0.110 0.000 0.974 967 S CB -0.585 62.721 63.200 0.175 0.000 0.786 967 S HN 0.826 nan 8.310 nan 0.000 0.492 968 R N 1.185 121.802 120.500 0.195 0.000 2.075 968 R HA -0.042 4.299 4.340 0.001 0.000 0.230 968 R C 2.083 178.480 176.300 0.162 0.000 1.140 968 R CA 1.843 58.056 56.100 0.189 0.000 0.928 968 R CB -0.469 29.885 30.300 0.091 0.000 0.834 968 R HN 0.377 nan 8.270 nan 0.000 0.429 969 I N 1.242 121.865 120.570 0.089 0.000 2.423 969 I HA -0.247 3.923 4.170 0.001 0.000 0.254 969 I C 2.557 178.705 176.117 0.051 0.000 1.151 969 I CA 1.260 62.595 61.300 0.058 0.000 1.421 969 I CB -0.964 37.051 38.000 0.025 0.000 1.079 969 I HN 0.365 nan 8.210 nan 0.000 0.431 970 R N -0.294 120.227 120.500 0.036 0.000 2.115 970 R HA -0.074 4.266 4.340 0.001 0.000 0.226 970 R C 1.042 177.300 176.300 -0.069 0.000 1.100 970 R CA 0.477 56.548 56.100 -0.049 0.000 0.980 970 R CB 0.057 30.283 30.300 -0.123 0.000 0.875 970 R HN 0.059 nan 8.270 nan 0.000 0.445 974 Q N 0.636 120.450 119.800 0.023 0.000 2.364 974 Q HA -0.198 4.143 4.340 0.001 0.000 0.209 974 Q C 0.825 176.861 176.000 0.060 0.000 0.977 974 Q CA 1.716 57.534 55.803 0.025 0.000 0.885 974 Q CB 0.083 28.813 28.738 -0.014 0.000 0.941 974 Q HN 0.423 nan 8.270 nan 0.000 0.464 975 D N -0.623 119.827 120.400 0.084 0.000 2.137 975 D HA -0.090 4.550 4.640 0.001 0.000 0.202 975 D C 1.775 178.124 176.300 0.082 0.000 0.970 975 D CA 0.654 54.705 54.000 0.084 0.000 0.837 975 D CB 0.291 41.148 40.800 0.096 0.000 0.981 975 D HN -0.010 nan 8.370 nan 0.000 0.475 976 V N 0.710 120.689 119.914 0.108 0.000 2.515 976 V HA -0.156 3.964 4.120 0.001 0.000 0.250 976 V C 2.299 178.515 176.094 0.204 0.000 1.058 976 V CA 1.010 63.417 62.300 0.178 0.000 1.064 976 V CB -0.374 31.562 31.823 0.188 0.000 0.675 976 V HN 0.238 nan 8.190 nan 0.000 0.461 977 I N 0.170 120.843 120.570 0.171 0.000 2.315 977 I HA -0.174 3.996 4.170 0.001 0.000 0.248 977 I C 2.257 178.371 176.117 -0.004 0.000 1.117 977 I CA 1.331 62.737 61.300 0.177 0.000 1.404 977 I CB -0.431 37.651 38.000 0.138 0.000 1.071 977 I HN 0.276 nan 8.210 nan 0.000 0.419 978 D N 0.940 121.334 120.400 -0.010 0.000 2.097 978 D HA -0.147 4.494 4.640 0.001 0.000 0.195 978 D C 2.285 178.509 176.300 -0.128 0.000 0.989 978 D CA 1.014 54.985 54.000 -0.050 0.000 0.827 978 D CB -0.252 40.544 40.800 -0.007 0.000 0.966 978 D HN 0.223 nan 8.370 nan 0.000 0.456 979 L N 0.596 121.735 121.223 -0.139 0.000 1.956 979 L HA -0.251 4.089 4.340 0.001 0.000 0.216 979 L C 2.682 179.200 176.870 -0.587 0.000 1.073 979 L CA 1.564 56.265 54.840 -0.232 0.000 0.762 979 L CB -0.210 41.777 42.059 -0.120 0.000 0.889 979 L HN 0.022 nan 8.230 nan 0.000 0.433 980 R N -0.058 119.852 120.500 -0.983 0.000 2.097 980 R HA -0.217 4.123 4.340 0.001 0.000 0.236 980 R C 2.308 178.166 176.300 -0.736 0.000 1.135 980 R CA 1.747 56.977 56.100 -1.450 0.000 0.934 980 R CB -0.462 29.011 30.300 -1.379 0.000 0.846 980 R HN 0.393 nan 8.270 nan 0.000 0.431 981 L N -0.133 120.828 121.223 -0.436 0.000 2.351 981 L HA -0.234 4.106 4.340 0.001 0.000 0.220 981 L C 1.668 178.409 176.870 -0.216 0.000 1.127 981 L CA 0.625 55.310 54.840 -0.257 0.000 0.786 981 L CB -0.193 41.773 42.059 -0.155 0.000 0.914 981 L HN 0.392 nan 8.230 nan 0.000 0.443 982 C N 0.891 120.040 119.300 -0.252 0.000 2.589 982 C HA 0.172 4.632 4.460 0.001 0.000 0.307 982 C C 0.821 175.719 174.990 -0.154 0.000 1.328 982 C CA -0.761 58.160 59.018 -0.161 0.000 1.742 982 C CB -1.670 26.002 27.740 -0.114 0.000 2.037 982 C HN 0.654 nan 8.230 nan 0.000 0.592 983 N N -0.045 118.518 118.700 -0.229 0.000 2.735 983 N HA -0.240 4.500 4.740 0.001 0.000 0.248 983 N C -0.164 175.360 175.510 0.024 0.000 1.083 983 N CA 1.304 54.286 53.050 -0.114 0.000 0.703 983 N CB -2.069 36.418 38.487 0.001 0.000 1.005 983 N HN 0.867 nan 8.380 nan 0.000 0.550 984 W N -3.094 118.197 121.300 -0.015 0.000 5.121 984 W HA -0.207 4.454 4.660 0.001 0.000 0.372 984 W C -0.378 176.148 176.519 0.012 0.000 1.394 984 W CA 0.131 57.479 57.345 0.005 0.000 0.885 984 W CB -2.084 27.381 29.460 0.007 0.000 2.520 984 W HN 0.103 nan 8.180 nan 0.000 1.455 985 V N 0.370 120.350 119.914 0.110 0.000 2.628 985 V HA 0.645 4.765 4.120 0.001 0.000 0.306 985 V C 0.497 176.625 176.094 0.055 0.000 1.045 985 V CA -0.583 61.768 62.300 0.085 0.000 0.905 985 V CB 1.805 33.658 31.823 0.050 0.000 0.997 985 V HN 0.055 nan 8.190 nan 0.000 0.436 986 S N 0.000 115.736 115.700 0.060 0.000 2.498 986 S HA 0.000 4.470 4.470 0.001 0.000 0.327 986 S CA 0.000 58.227 58.200 0.046 0.000 1.107 986 S CB 0.000 63.234 63.200 0.057 0.000 0.593 986 S HN 0.000 nan 8.310 nan 0.000 0.517