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 2zvf_1_G DATA FIRST_RESID 737 DATA SEQUENCE GEAAIEAVEE XERLLREASS ILRVEPAKLP KTVERFFEEW KDQRKEIERL DATA SEQUENCE KSVIADLWAD ILXERAEEFD SXKVVAEVVD ADXQALQKLA ERLAEKGAVG DATA SEQUENCE CLXAKGEGKV FVVTFSGQKY DARELLREIG RVAKGSGGGR KDVAQGAVQQ DATA SEQUENCE LLDREEXLDV IFRFLSEHEG 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 737 G HA2 0.000 nan 3.960 nan 0.000 0.244 737 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 737 G C 0.000 174.897 174.900 -0.004 0.000 0.946 737 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 738 E N 1.552 121.749 120.200 -0.004 0.000 2.047 738 E HA 0.142 4.492 4.350 -0.000 0.000 0.191 738 E C 2.586 179.183 176.600 -0.005 0.000 0.987 738 E CA 2.033 58.430 56.400 -0.004 0.000 0.799 738 E CB -0.280 29.417 29.700 -0.004 0.000 0.752 738 E HN 0.386 nan 8.360 nan 0.000 0.449 739 A N 0.956 123.773 122.820 -0.005 0.000 1.898 739 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 739 A C 2.426 180.007 177.584 -0.006 0.000 1.181 739 A CA 2.028 54.062 52.037 -0.005 0.000 0.620 739 A CB -1.103 17.894 19.000 -0.005 0.000 0.819 739 A HN 0.377 nan 8.150 nan 0.000 0.442 740 A N 1.224 124.040 122.820 -0.006 0.000 1.842 740 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 740 A C 2.123 179.703 177.584 -0.006 0.000 1.206 740 A CA 2.048 54.081 52.037 -0.006 0.000 0.630 740 A CB -1.179 17.818 19.000 -0.006 0.000 0.839 740 A HN 1.011 nan 8.150 nan 0.000 0.447 741 I N -1.074 119.493 120.570 -0.006 0.000 2.381 741 I HA -0.309 3.861 4.170 -0.000 0.000 0.255 741 I C 1.948 178.062 176.117 -0.007 0.000 1.140 741 I CA 2.420 63.716 61.300 -0.006 0.000 1.404 741 I CB -0.816 37.181 38.000 -0.006 0.000 1.075 741 I HN 0.543 nan 8.210 nan 0.000 0.433 742 E N 2.612 122.808 120.200 -0.006 0.000 2.190 742 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 742 E C 2.117 178.713 176.600 -0.008 0.000 0.978 742 E CA 0.999 57.395 56.400 -0.007 0.000 0.839 742 E CB -0.631 29.065 29.700 -0.006 0.000 0.787 742 E HN 0.433 nan 8.360 nan 0.000 0.473 743 A N 1.240 124.055 122.820 -0.008 0.000 1.969 743 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 743 A C 2.418 179.996 177.584 -0.010 0.000 1.169 743 A CA 1.390 53.422 52.037 -0.009 0.000 0.635 743 A CB -0.737 18.258 19.000 -0.009 0.000 0.810 743 A HN 0.178 nan 8.150 nan 0.000 0.445 744 V N 0.103 120.012 119.914 -0.009 0.000 2.307 744 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 744 V C 2.358 178.446 176.094 -0.010 0.000 1.045 744 V CA 2.130 64.424 62.300 -0.010 0.000 1.024 744 V CB -0.763 31.054 31.823 -0.009 0.000 0.651 744 V HN 0.619 nan 8.190 nan 0.000 0.449 745 E N -0.108 120.086 120.200 -0.009 0.000 2.153 745 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 745 E C 1.296 177.890 176.600 -0.010 0.000 0.988 745 E CA 0.639 57.033 56.400 -0.009 0.000 0.811 745 E CB 0.026 29.721 29.700 -0.008 0.000 0.746 745 E HN 0.604 nan 8.360 nan 0.000 0.466 749 R N 1.704 122.195 120.500 -0.015 0.000 2.117 749 R HA -0.077 4.263 4.340 -0.000 0.000 0.243 749 R C 2.227 178.517 176.300 -0.017 0.000 1.143 749 R CA 1.467 57.558 56.100 -0.015 0.000 0.968 749 R CB -0.112 30.180 30.300 -0.013 0.000 0.863 749 R HN 0.139 nan 8.270 nan 0.000 0.444 750 L N 0.140 121.352 121.223 -0.019 0.000 2.007 750 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 750 L C 2.575 179.429 176.870 -0.026 0.000 1.073 750 L CA 0.949 55.776 54.840 -0.022 0.000 0.744 750 L CB -0.519 41.526 42.059 -0.023 0.000 0.898 750 L HN 0.287 nan 8.230 nan 0.000 0.435 751 L N -0.139 121.067 121.223 -0.027 0.000 2.127 751 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 751 L C 2.819 179.672 176.870 -0.030 0.000 1.089 751 L CA 1.395 56.217 54.840 -0.030 0.000 0.757 751 L CB -0.305 41.737 42.059 -0.028 0.000 0.899 751 L HN 0.162 nan 8.230 nan 0.000 0.434 752 R N -0.332 120.153 120.500 -0.025 0.000 2.073 752 R HA -0.190 4.150 4.340 -0.000 0.000 0.229 752 R C 2.264 178.550 176.300 -0.025 0.000 1.120 752 R CA 1.621 57.707 56.100 -0.023 0.000 0.967 752 R CB -0.219 30.070 30.300 -0.019 0.000 0.862 752 R HN 0.585 nan 8.270 nan 0.000 0.436 753 E N 0.091 120.277 120.200 -0.023 0.000 2.017 753 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 753 E C 1.786 178.369 176.600 -0.028 0.000 0.997 753 E CA 1.262 57.649 56.400 -0.022 0.000 0.804 753 E CB -0.158 29.530 29.700 -0.019 0.000 0.757 753 E HN 0.390 nan 8.360 nan 0.000 0.448 754 A N 1.317 124.118 122.820 -0.033 0.000 1.842 754 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 754 A C 2.447 180.001 177.584 -0.051 0.000 1.206 754 A CA 3.094 55.107 52.037 -0.041 0.000 0.630 754 A CB -1.418 17.554 19.000 -0.046 0.000 0.839 754 A HN 0.528 nan 8.150 nan 0.000 0.447 755 S N -0.462 115.207 115.700 -0.052 0.000 2.428 755 S HA -0.230 4.240 4.470 -0.000 0.000 0.240 755 S C 2.010 176.577 174.600 -0.054 0.000 1.036 755 S CA 2.048 60.213 58.200 -0.059 0.000 1.009 755 S CB -0.899 62.271 63.200 -0.049 0.000 0.803 755 S HN 0.745 nan 8.310 nan 0.000 0.486 756 S N 1.974 117.650 115.700 -0.041 0.000 2.387 756 S HA 0.004 4.474 4.470 -0.000 0.000 0.226 756 S C 1.914 176.493 174.600 -0.034 0.000 1.026 756 S CA 0.775 58.955 58.200 -0.033 0.000 0.972 756 S CB -0.745 62.441 63.200 -0.024 0.000 0.814 756 S HN 0.775 nan 8.310 nan 0.000 0.477 757 I N -0.307 120.241 120.570 -0.036 0.000 2.226 757 I HA -0.052 4.118 4.170 -0.000 0.000 0.245 757 I C 1.727 177.815 176.117 -0.049 0.000 1.100 757 I CA 1.520 62.802 61.300 -0.031 0.000 1.374 757 I CB -0.564 37.422 38.000 -0.023 0.000 1.057 757 I HN 0.221 nan 8.210 nan 0.000 0.413 758 L N 1.093 122.263 121.223 -0.087 0.000 2.622 758 L HA 0.071 4.411 4.340 -0.000 0.000 0.233 758 L C 0.751 177.554 176.870 -0.111 0.000 1.156 758 L CA 0.327 55.077 54.840 -0.151 0.000 0.866 758 L CB -0.650 41.270 42.059 -0.232 0.000 0.980 758 L HN 0.417 nan 8.230 nan 0.000 0.448 759 R N -0.393 120.068 120.500 -0.065 0.000 3.641 759 R HA -0.157 4.183 4.340 -0.000 0.000 0.286 759 R C -0.067 176.206 176.300 -0.045 0.000 1.153 759 R CA 0.947 57.022 56.100 -0.042 0.000 0.775 759 R CB -2.507 27.778 30.300 -0.024 0.000 1.215 759 R HN 0.427 nan 8.270 nan 0.000 0.474 760 V N -3.587 116.292 119.914 -0.058 0.000 3.182 760 V HA 0.632 4.752 4.120 -0.000 0.000 0.311 760 V C 0.391 176.461 176.094 -0.041 0.000 1.221 760 V CA -1.006 61.263 62.300 -0.051 0.000 1.060 760 V CB 2.320 34.101 31.823 -0.071 0.000 1.164 760 V HN -0.065 nan 8.190 nan 0.000 0.466 761 E N 2.619 122.798 120.200 -0.034 0.000 2.229 761 E HA 0.334 4.684 4.350 -0.000 0.000 0.283 761 E C -1.945 174.635 176.600 -0.032 0.000 1.030 761 E CA -2.302 54.081 56.400 -0.028 0.000 0.836 761 E CB 1.532 31.220 29.700 -0.020 0.000 1.068 761 E HN 0.592 nan 8.360 nan 0.000 0.401 762 P HA -0.131 nan 4.420 nan 0.000 0.231 762 P C 0.876 178.159 177.300 -0.028 0.000 1.158 762 P CA 0.627 63.707 63.100 -0.033 0.000 0.763 762 P CB 0.302 31.985 31.700 -0.029 0.000 0.805 763 A N 0.876 123.682 122.820 -0.023 0.000 1.933 763 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 763 A C 1.808 179.380 177.584 -0.019 0.000 1.175 763 A CA 1.479 53.504 52.037 -0.019 0.000 0.628 763 A CB -0.440 18.551 19.000 -0.015 0.000 0.814 763 A HN 0.058 nan 8.150 nan 0.000 0.444 764 K N -0.993 119.393 120.400 -0.023 0.000 2.792 764 K HA 0.273 4.593 4.320 -0.000 0.000 0.207 764 K C 0.698 177.279 176.600 -0.031 0.000 1.103 764 K CA -0.299 55.975 56.287 -0.021 0.000 1.048 764 K CB 0.347 32.839 32.500 -0.014 0.000 0.777 764 K HN 0.331 nan 8.250 nan 0.000 0.468 765 L N 2.435 123.634 121.223 -0.040 0.000 1.989 765 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 765 L C -1.104 175.736 176.870 -0.050 0.000 1.071 765 L CA 2.089 56.897 54.840 -0.055 0.000 0.749 765 L CB -0.811 41.215 42.059 -0.056 0.000 0.890 765 L HN 0.053 nan 8.230 nan 0.000 0.431 766 P HA -0.222 nan 4.420 nan 0.000 0.218 766 P C 1.344 178.632 177.300 -0.020 0.000 1.146 766 P CA 1.631 64.709 63.100 -0.037 0.000 0.820 766 P CB -0.017 31.663 31.700 -0.033 0.000 0.778 767 K N -0.640 119.753 120.400 -0.012 0.000 1.991 767 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 767 K C 2.134 178.747 176.600 0.022 0.000 1.045 767 K CA 2.085 58.377 56.287 0.009 0.000 0.937 767 K CB -0.695 31.809 32.500 0.008 0.000 0.720 767 K HN 0.150 nan 8.250 nan 0.000 0.438 768 T N -1.245 113.303 114.554 -0.010 0.000 2.833 768 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 768 T C 1.945 176.633 174.700 -0.021 0.000 1.054 768 T CA 1.351 63.435 62.100 -0.026 0.000 1.135 768 T CB -0.465 68.327 68.868 -0.127 0.000 0.869 768 T HN -0.001 nan 8.240 nan 0.000 0.466 769 V N 2.027 121.921 119.914 -0.033 0.000 2.358 769 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 769 V C 2.817 178.988 176.094 0.129 0.000 1.047 769 V CA 2.138 64.445 62.300 0.011 0.000 1.035 769 V CB -0.799 31.000 31.823 -0.041 0.000 0.658 769 V HN 0.591 nan 8.190 nan 0.000 0.452 770 E N 1.199 121.452 120.200 0.088 0.000 2.049 770 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 770 E C 2.236 178.982 176.600 0.243 0.000 1.007 770 E CA 2.275 58.756 56.400 0.136 0.000 0.809 770 E CB -0.405 29.343 29.700 0.080 0.000 0.749 770 E HN 0.507 nan 8.360 nan 0.000 0.450 771 R N -1.208 119.422 120.500 0.215 0.000 2.096 771 R HA -0.157 4.183 4.340 -0.000 0.000 0.229 771 R C 2.280 178.787 176.300 0.345 0.000 1.134 771 R CA 1.921 58.170 56.100 0.250 0.000 0.917 771 R CB -0.798 29.650 30.300 0.247 0.000 0.832 771 R HN 0.249 nan 8.270 nan 0.000 0.430 772 F N 0.516 120.540 119.950 0.123 0.000 2.111 772 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 772 F C 2.178 178.103 175.800 0.209 0.000 1.088 772 F CA 1.701 59.786 58.000 0.142 0.000 1.243 772 F CB -0.906 38.166 39.000 0.119 0.000 0.996 772 F HN 0.160 nan 8.300 nan 0.000 0.483 773 F N 0.716 120.818 119.950 0.254 0.000 2.269 773 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 773 F C 2.117 178.053 175.800 0.227 0.000 1.082 773 F CA 1.542 59.644 58.000 0.170 0.000 1.360 773 F CB -0.284 38.752 39.000 0.060 0.000 1.041 773 F HN 0.050 nan 8.300 nan 0.000 0.512 774 E N 0.131 120.409 120.200 0.130 0.000 2.051 774 E HA -0.166 4.184 4.350 -0.000 0.000 0.189 774 E C 2.083 178.670 176.600 -0.022 0.000 0.979 774 E CA 1.288 57.697 56.400 0.014 0.000 0.803 774 E CB -0.224 29.535 29.700 0.097 0.000 0.761 774 E HN 0.557 nan 8.360 nan 0.000 0.451 775 E N 0.482 120.689 120.200 0.012 0.000 2.038 775 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 775 E C 1.863 178.426 176.600 -0.062 0.000 1.000 775 E CA 1.149 57.515 56.400 -0.057 0.000 0.803 775 E CB -0.370 29.250 29.700 -0.132 0.000 0.750 775 E HN 0.346 nan 8.360 nan 0.000 0.448 776 W N 2.481 123.669 121.300 -0.187 0.000 2.313 776 W HA -0.234 4.426 4.660 -0.000 0.000 0.293 776 W C 1.832 178.222 176.519 -0.216 0.000 1.216 776 W CA 1.812 59.052 57.345 -0.175 0.000 1.223 776 W CB 0.148 29.534 29.460 -0.124 0.000 1.138 776 W HN -0.086 nan 8.180 nan 0.000 0.535 777 K N -0.415 119.938 120.400 -0.078 0.000 2.021 777 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 777 K C 1.693 178.149 176.600 -0.241 0.000 1.047 777 K CA 1.476 57.639 56.287 -0.206 0.000 0.943 777 K CB -0.517 31.877 32.500 -0.177 0.000 0.725 777 K HN 0.059 nan 8.250 nan 0.000 0.439 778 D N 1.579 121.878 120.400 -0.167 0.000 2.087 778 D HA -0.199 4.441 4.640 -0.000 0.000 0.192 778 D C 2.034 178.224 176.300 -0.182 0.000 0.993 778 D CA 1.373 55.288 54.000 -0.142 0.000 0.828 778 D CB -0.375 40.365 40.800 -0.100 0.000 0.968 778 D HN 0.266 nan 8.370 nan 0.000 0.448 779 Q N 0.421 120.093 119.800 -0.213 0.000 2.096 779 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 779 Q C 2.325 178.161 176.000 -0.274 0.000 0.993 779 Q CA 1.230 56.895 55.803 -0.230 0.000 0.862 779 Q CB -0.221 28.363 28.738 -0.257 0.000 0.915 779 Q HN 0.305 nan 8.270 nan 0.000 0.416 780 R N 0.402 120.662 120.500 -0.400 0.000 2.120 780 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 780 R C 2.124 178.274 176.300 -0.250 0.000 1.123 780 R CA 1.078 56.938 56.100 -0.401 0.000 0.975 780 R CB -0.074 29.861 30.300 -0.609 0.000 0.866 780 R HN -0.002 nan 8.270 nan 0.000 0.446 781 K N 0.729 121.004 120.400 -0.207 0.000 2.116 781 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 781 K C 1.800 178.331 176.600 -0.115 0.000 1.052 781 K CA 1.163 57.367 56.287 -0.138 0.000 0.952 781 K CB -0.045 32.389 32.500 -0.111 0.000 0.729 781 K HN -0.051 nan 8.250 nan 0.000 0.446 782 E N 0.850 120.977 120.200 -0.122 0.000 2.023 782 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 782 E C 1.708 178.251 176.600 -0.096 0.000 1.003 782 E CA 1.732 58.073 56.400 -0.100 0.000 0.809 782 E CB -0.355 29.282 29.700 -0.104 0.000 0.755 782 E HN 0.314 nan 8.360 nan 0.000 0.449 783 I N 0.472 120.972 120.570 -0.116 0.000 2.381 783 I HA -0.260 3.910 4.170 -0.000 0.000 0.255 783 I C 1.937 178.004 176.117 -0.085 0.000 1.140 783 I CA 1.409 62.646 61.300 -0.104 0.000 1.404 783 I CB -0.256 37.667 38.000 -0.128 0.000 1.075 783 I HN 0.181 nan 8.210 nan 0.000 0.433 784 E N 0.250 120.398 120.200 -0.087 0.000 2.318 784 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 784 E C 2.116 178.684 176.600 -0.052 0.000 0.998 784 E CA 0.348 56.708 56.400 -0.067 0.000 0.859 784 E CB -0.001 29.656 29.700 -0.072 0.000 0.812 784 E HN 0.143 nan 8.360 nan 0.000 0.492 785 R N 0.111 120.578 120.500 -0.056 0.000 2.062 785 R HA 0.022 4.362 4.340 -0.000 0.000 0.226 785 R C 2.056 178.332 176.300 -0.039 0.000 1.125 785 R CA 0.806 56.879 56.100 -0.045 0.000 0.966 785 R CB -0.355 29.916 30.300 -0.048 0.000 0.861 785 R HN 0.258 nan 8.270 nan 0.000 0.433 786 L N 0.633 121.828 121.223 -0.047 0.000 2.093 786 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 786 L C 2.456 179.304 176.870 -0.035 0.000 1.085 786 L CA 1.308 56.122 54.840 -0.044 0.000 0.755 786 L CB -0.407 41.619 42.059 -0.054 0.000 0.904 786 L HN 0.098 nan 8.230 nan 0.000 0.435 787 K N -0.385 119.995 120.400 -0.033 0.000 2.209 787 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 787 K C 2.418 179.020 176.600 0.003 0.000 1.048 787 K CA 1.432 57.710 56.287 -0.014 0.000 0.940 787 K CB -0.102 32.388 32.500 -0.016 0.000 0.729 787 K HN 0.181 nan 8.250 nan 0.000 0.451 788 S N 0.453 116.148 115.700 -0.009 0.000 2.357 788 S HA -0.084 4.386 4.470 -0.000 0.000 0.221 788 S C 2.027 176.630 174.600 0.005 0.000 1.031 788 S CA 0.830 59.029 58.200 -0.002 0.000 0.982 788 S CB -0.121 63.071 63.200 -0.013 0.000 0.853 788 S HN 0.047 nan 8.310 nan 0.000 0.458 789 V N 2.669 122.579 119.914 -0.006 0.000 2.233 789 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 789 V C 2.384 178.481 176.094 0.004 0.000 1.050 789 V CA 2.267 64.562 62.300 -0.007 0.000 1.010 789 V CB -0.777 31.033 31.823 -0.022 0.000 0.637 789 V HN 0.542 nan 8.190 nan 0.000 0.444 790 I N 0.506 121.071 120.570 -0.008 0.000 2.248 790 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 790 I C 2.614 178.783 176.117 0.087 0.000 1.107 790 I CA 1.556 62.846 61.300 -0.016 0.000 1.373 790 I CB -0.636 37.325 38.000 -0.066 0.000 1.055 790 I HN 0.328 nan 8.210 nan 0.000 0.418 791 A N 0.203 123.091 122.820 0.114 0.000 1.969 791 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 791 A C 2.009 179.669 177.584 0.126 0.000 1.169 791 A CA 1.742 53.882 52.037 0.172 0.000 0.635 791 A CB -0.421 18.634 19.000 0.091 0.000 0.810 791 A HN 0.358 nan 8.150 nan 0.000 0.445 792 D N -0.031 120.411 120.400 0.070 0.000 2.123 792 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 792 D C 2.065 178.403 176.300 0.063 0.000 0.976 792 D CA 0.909 54.935 54.000 0.044 0.000 0.831 792 D CB -0.175 40.636 40.800 0.019 0.000 0.974 792 D HN 0.428 nan 8.370 nan 0.000 0.469 793 L N -0.110 121.155 121.223 0.069 0.000 1.961 793 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 793 L C 2.587 179.546 176.870 0.148 0.000 1.072 793 L CA 1.018 55.900 54.840 0.068 0.000 0.749 793 L CB -0.598 41.475 42.059 0.022 0.000 0.889 793 L HN 0.174 nan 8.230 nan 0.000 0.432 794 W N 1.104 122.386 121.300 -0.030 0.000 2.290 794 W HA -0.331 4.328 4.660 -0.000 0.000 0.318 794 W C 2.655 179.151 176.519 -0.038 0.000 1.248 794 W CA 2.029 59.356 57.345 -0.030 0.000 1.263 794 W CB -0.675 28.765 29.460 -0.033 0.000 1.147 794 W HN 0.231 nan 8.180 nan 0.000 0.494 795 A N -0.404 122.512 122.820 0.159 0.000 2.024 795 A HA -0.213 4.106 4.320 -0.000 0.000 0.220 795 A C 1.782 179.375 177.584 0.015 0.000 1.164 795 A CA 2.117 54.150 52.037 -0.008 0.000 0.643 795 A CB -0.664 18.306 19.000 -0.050 0.000 0.806 795 A HN 0.298 nan 8.150 nan 0.000 0.451 796 D N 0.012 120.448 120.400 0.059 0.000 2.144 796 D HA -0.063 4.577 4.640 -0.000 0.000 0.207 796 D C 1.939 178.279 176.300 0.065 0.000 0.970 796 D CA 1.384 55.413 54.000 0.047 0.000 0.853 796 D CB -0.542 40.283 40.800 0.041 0.000 1.007 796 D HN 0.666 nan 8.370 nan 0.000 0.469 797 I N -0.688 119.941 120.570 0.099 0.000 3.164 797 I HA -0.034 4.136 4.170 -0.000 0.000 0.278 797 I C 0.571 176.758 176.117 0.115 0.000 1.320 797 I CA 0.371 61.733 61.300 0.104 0.000 1.422 797 I CB -0.156 37.916 38.000 0.119 0.000 1.066 797 I HN -0.145 nan 8.210 nan 0.000 0.503 801 R N 2.194 122.727 120.500 0.056 0.000 2.346 801 R HA 0.278 4.618 4.340 -0.000 0.000 0.208 801 R C 0.450 176.789 176.300 0.065 0.000 1.052 801 R CA 0.509 56.642 56.100 0.054 0.000 1.116 801 R CB -0.121 30.210 30.300 0.052 0.000 1.003 801 R HN 0.047 nan 8.270 nan 0.000 0.482 802 A N 1.681 124.543 122.820 0.071 0.000 2.545 802 A HA 0.002 4.322 4.320 -0.000 0.000 0.253 802 A C 0.055 177.702 177.584 0.105 0.000 1.074 802 A CA 0.058 52.148 52.037 0.088 0.000 0.760 802 A CB 0.142 19.190 19.000 0.080 0.000 1.005 802 A HN 0.126 nan 8.150 nan 0.000 0.506 803 E N 1.556 121.842 120.200 0.144 0.000 2.277 803 E HA 0.255 4.605 4.350 -0.000 0.000 0.274 803 E C -0.142 176.598 176.600 0.234 0.000 1.022 803 E CA -0.330 56.191 56.400 0.202 0.000 0.853 803 E CB 1.585 31.454 29.700 0.283 0.000 1.086 803 E HN 0.784 nan 8.360 nan 0.000 0.397 804 E N 2.411 122.758 120.200 0.245 0.000 2.191 804 E HA 0.348 4.697 4.350 -0.000 0.000 0.274 804 E C -1.480 175.290 176.600 0.284 0.000 0.948 804 E CA -0.622 55.898 56.400 0.200 0.000 0.802 804 E CB 0.995 30.770 29.700 0.124 0.000 1.137 804 E HN 0.321 nan 8.360 nan 0.000 0.397 805 F N 4.173 124.106 119.950 -0.028 0.000 2.745 805 F HA 0.207 4.734 4.527 -0.000 0.000 0.343 805 F C -0.510 175.242 175.800 -0.080 0.000 1.196 805 F CA -0.518 57.411 58.000 -0.119 0.000 1.021 805 F CB 0.867 39.520 39.000 -0.578 0.000 1.297 805 F HN 0.737 nan 8.300 nan 0.000 0.486 806 D N 3.796 123.945 120.400 -0.418 0.000 2.800 806 D HA -0.196 4.444 4.640 -0.000 0.000 0.232 806 D C -0.171 176.094 176.300 -0.058 0.000 1.137 806 D CA 1.589 55.419 54.000 -0.283 0.000 0.718 806 D CB -0.922 39.698 40.800 -0.300 0.000 1.084 806 D HN 0.899 nan 8.370 nan 0.000 0.432 810 V N 2.269 122.232 119.914 0.081 0.000 2.495 810 V HA 0.540 4.660 4.120 -0.000 0.000 0.298 810 V C -0.414 175.743 176.094 0.105 0.000 1.031 810 V CA -0.902 61.426 62.300 0.046 0.000 0.871 810 V CB 2.018 33.846 31.823 0.008 0.000 0.988 810 V HN 0.459 nan 8.190 nan 0.000 0.432 811 V N 3.749 123.734 119.914 0.118 0.000 2.444 811 V HA 0.865 4.985 4.120 -0.000 0.000 0.294 811 V C 0.027 176.191 176.094 0.116 0.000 1.022 811 V CA -0.431 61.966 62.300 0.163 0.000 0.850 811 V CB 1.630 33.619 31.823 0.276 0.000 0.992 811 V HN 1.004 nan 8.190 nan 0.000 0.426 812 A N 4.218 127.084 122.820 0.076 0.000 2.385 812 A HA 0.928 5.248 4.320 -0.000 0.000 0.290 812 A C -0.851 176.753 177.584 0.034 0.000 1.094 812 A CA -0.458 51.599 52.037 0.032 0.000 0.729 812 A CB 1.650 20.658 19.000 0.012 0.000 1.194 812 A HN 0.777 nan 8.150 nan 0.000 0.442 813 E N 0.922 121.136 120.200 0.025 0.000 2.390 813 E HA 0.531 4.881 4.350 -0.000 0.000 0.280 813 E C -1.690 174.911 176.600 0.002 0.000 0.992 813 E CA -0.396 56.013 56.400 0.014 0.000 0.790 813 E CB 2.193 31.900 29.700 0.012 0.000 1.248 813 E HN 0.477 nan 8.360 nan 0.000 0.447 814 V N 2.913 122.833 119.914 0.009 0.000 2.439 814 V HA 0.531 4.650 4.120 -0.000 0.000 0.282 814 V C -0.266 175.842 176.094 0.024 0.000 1.039 814 V CA -0.486 61.820 62.300 0.011 0.000 0.913 814 V CB 1.327 33.158 31.823 0.014 0.000 0.983 814 V HN 0.510 nan 8.190 nan 0.000 0.460 815 V N 3.236 123.160 119.914 0.017 0.000 2.960 815 V HA 0.429 4.549 4.120 -0.000 0.000 0.315 815 V C -0.125 176.039 176.094 0.117 0.000 1.087 815 V CA -0.657 61.675 62.300 0.053 0.000 0.982 815 V CB 2.292 34.048 31.823 -0.111 0.000 1.039 815 V HN 0.885 nan 8.190 nan 0.000 0.437 816 D N 2.429 122.963 120.400 0.224 0.000 2.638 816 D HA 0.561 5.201 4.640 -0.000 0.000 0.245 816 D C -0.360 176.110 176.300 0.282 0.000 1.176 816 D CA 0.161 54.282 54.000 0.202 0.000 0.996 816 D CB 0.768 41.669 40.800 0.168 0.000 1.012 816 D HN 0.701 nan 8.370 nan 0.000 0.515 817 A N 2.229 125.186 122.820 0.229 0.000 2.556 817 A HA 0.487 4.807 4.320 -0.000 0.000 0.294 817 A C -0.215 177.468 177.584 0.165 0.000 1.091 817 A CA -0.861 51.319 52.037 0.238 0.000 0.704 817 A CB 1.589 20.713 19.000 0.207 0.000 1.300 817 A HN 0.430 nan 8.150 nan 0.000 0.406 821 A N 1.809 124.623 122.820 -0.011 0.000 1.841 821 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 821 A C 1.818 179.368 177.584 -0.056 0.000 1.195 821 A CA 1.360 53.410 52.037 0.021 0.000 0.611 821 A CB -0.844 18.225 19.000 0.116 0.000 0.835 821 A HN 0.381 nan 8.150 nan 0.000 0.443 822 L N -0.530 120.647 121.223 -0.077 0.000 2.263 822 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 822 L C 2.705 179.518 176.870 -0.095 0.000 1.111 822 L CA 1.505 56.279 54.840 -0.110 0.000 0.773 822 L CB -0.646 41.386 42.059 -0.045 0.000 0.906 822 L HN 0.565 nan 8.230 nan 0.000 0.439 823 Q N -0.459 119.298 119.800 -0.073 0.000 2.204 823 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 823 Q C 2.147 178.101 176.000 -0.076 0.000 0.946 823 Q CA 0.610 56.376 55.803 -0.062 0.000 0.859 823 Q CB 0.139 28.847 28.738 -0.050 0.000 0.946 823 Q HN 0.475 nan 8.270 nan 0.000 0.474 824 K N 0.872 121.230 120.400 -0.070 0.000 2.002 824 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 824 K C 2.167 178.703 176.600 -0.108 0.000 1.048 824 K CA 1.027 57.276 56.287 -0.062 0.000 0.930 824 K CB -0.191 32.296 32.500 -0.023 0.000 0.714 824 K HN 0.133 nan 8.250 nan 0.000 0.438 825 L N 0.847 121.977 121.223 -0.155 0.000 1.990 825 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 825 L C 2.689 179.340 176.870 -0.365 0.000 1.072 825 L CA 1.407 56.091 54.840 -0.259 0.000 0.755 825 L CB -0.823 41.008 42.059 -0.381 0.000 0.889 825 L HN 0.237 nan 8.230 nan 0.000 0.432 826 A N 0.268 122.881 122.820 -0.345 0.000 1.869 826 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 826 A C 2.149 179.546 177.584 -0.311 0.000 1.203 826 A CA 2.358 54.153 52.037 -0.405 0.000 0.638 826 A CB -0.783 18.171 19.000 -0.076 0.000 0.831 826 A HN 0.525 nan 8.150 nan 0.000 0.450 827 E N -0.835 119.273 120.200 -0.153 0.000 2.058 827 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 827 E C 2.374 178.902 176.600 -0.120 0.000 0.997 827 E CA 1.355 57.699 56.400 -0.092 0.000 0.801 827 E CB -0.217 29.448 29.700 -0.057 0.000 0.746 827 E HN 0.540 nan 8.360 nan 0.000 0.450 828 R N 0.461 120.873 120.500 -0.148 0.000 2.073 828 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 828 R C 2.516 178.714 176.300 -0.170 0.000 1.134 828 R CA 1.041 57.063 56.100 -0.129 0.000 0.952 828 R CB -0.370 29.864 30.300 -0.110 0.000 0.850 828 R HN 0.184 nan 8.270 nan 0.000 0.433 829 L N 0.001 121.030 121.223 -0.323 0.000 2.083 829 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 829 L C 2.610 179.358 176.870 -0.204 0.000 1.083 829 L CA 1.236 55.843 54.840 -0.387 0.000 0.752 829 L CB -0.464 41.033 42.059 -0.936 0.000 0.899 829 L HN 0.286 nan 8.230 nan 0.000 0.433 830 A N -0.378 122.341 122.820 -0.168 0.000 1.898 830 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 830 A C 2.046 179.642 177.584 0.021 0.000 1.181 830 A CA 1.347 53.409 52.037 0.042 0.000 0.620 830 A CB -0.440 18.608 19.000 0.080 0.000 0.819 830 A HN 0.427 nan 8.150 nan 0.000 0.442 831 E N -0.242 119.946 120.200 -0.020 0.000 2.396 831 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 831 E C 0.933 177.533 176.600 -0.000 0.000 1.023 831 E CA 0.922 57.317 56.400 -0.009 0.000 0.857 831 E CB -0.092 29.594 29.700 -0.023 0.000 0.775 831 E HN 0.582 nan 8.360 nan 0.000 0.525 832 K N -0.898 119.502 120.400 -0.001 0.000 2.373 832 K HA 0.144 4.464 4.320 -0.000 0.000 0.202 832 K C 0.887 177.509 176.600 0.037 0.000 1.025 832 K CA 0.385 56.679 56.287 0.011 0.000 1.115 832 K CB 1.186 33.684 32.500 -0.002 0.000 0.858 832 K HN 0.156 nan 8.250 nan 0.000 0.525 833 G N 1.371 110.203 108.800 0.053 0.000 2.184 833 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 833 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 833 G C 0.305 175.267 174.900 0.102 0.000 0.975 833 G CA 0.198 45.343 45.100 0.075 0.000 0.642 833 G HN 0.476 nan 8.290 nan 0.000 0.536 834 A N -0.674 122.217 122.820 0.119 0.000 2.386 834 A HA 0.729 5.048 4.320 -0.000 0.000 0.248 834 A C 0.325 178.075 177.584 0.276 0.000 1.082 834 A CA 0.572 52.716 52.037 0.179 0.000 0.789 834 A CB 1.169 20.277 19.000 0.180 0.000 1.025 834 A HN 1.207 nan 8.150 nan 0.000 0.490 835 V N 0.729 120.737 119.914 0.158 0.000 2.823 835 V HA 0.874 4.994 4.120 -0.000 0.000 0.312 835 V C 0.581 176.472 176.094 -0.338 0.000 1.072 835 V CA 0.549 62.796 62.300 -0.087 0.000 0.937 835 V CB 1.672 33.392 31.823 -0.172 0.000 1.013 835 V HN 1.916 nan 8.190 nan 0.000 0.430 836 G N 1.196 109.439 108.800 -0.929 0.000 2.356 836 G HA2 0.341 4.301 3.960 -0.000 0.000 0.288 836 G HA3 0.341 4.301 3.960 -0.000 0.000 0.288 836 G C -1.347 172.863 174.900 -1.151 0.000 1.302 836 G CA 0.108 44.696 45.100 -0.853 0.000 0.887 836 G HN 1.098 nan 8.290 nan 0.000 0.521 837 C N -0.777 118.214 119.300 -0.514 0.000 2.595 837 C HA 1.015 5.475 4.460 -0.000 0.000 0.338 837 C C -0.483 174.510 174.990 0.005 0.000 1.219 837 C CA -0.294 58.558 59.018 -0.277 0.000 1.811 837 C CB 0.962 28.580 27.740 -0.204 0.000 2.313 837 C HN 1.187 nan 8.230 nan 0.000 0.499 841 K N 0.985 121.366 120.400 -0.032 0.000 2.414 841 K HA 0.443 4.763 4.320 -0.000 0.000 0.272 841 K C 0.539 177.038 176.600 -0.169 0.000 0.993 841 K CA 0.966 57.184 56.287 -0.115 0.000 0.964 841 K CB 0.593 33.058 32.500 -0.059 0.000 0.925 841 K HN 1.095 nan 8.250 nan 0.000 0.487 842 G N 1.880 110.442 108.800 -0.397 0.000 2.658 842 G HA2 0.206 4.166 3.960 -0.000 0.000 0.292 842 G HA3 0.206 4.166 3.960 -0.000 0.000 0.292 842 G C -1.432 173.348 174.900 -0.199 0.000 1.320 842 G CA -0.589 44.245 45.100 -0.443 0.000 0.933 842 G HN 0.586 nan 8.290 nan 0.000 0.476 843 E N -0.183 120.010 120.200 -0.011 0.000 2.328 843 E HA 0.430 4.780 4.350 -0.000 0.000 0.265 843 E C 1.322 177.902 176.600 -0.032 0.000 1.057 843 E CA 1.705 58.108 56.400 0.006 0.000 0.916 843 E CB 0.298 30.037 29.700 0.066 0.000 0.993 843 E HN 1.224 nan 8.360 nan 0.000 0.446 844 G N 4.333 113.100 108.800 -0.055 0.000 2.990 844 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.225 844 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.225 844 G C 0.253 175.090 174.900 -0.106 0.000 1.304 844 G CA 0.758 45.825 45.100 -0.056 0.000 0.816 844 G HN 0.618 nan 8.290 nan 0.000 0.528 845 K N 0.271 120.559 120.400 -0.186 0.000 2.393 845 K HA 0.800 5.120 4.320 -0.000 0.000 0.241 845 K C -0.771 175.537 176.600 -0.486 0.000 1.055 845 K CA -0.661 55.466 56.287 -0.266 0.000 0.951 845 K CB 1.742 34.126 32.500 -0.193 0.000 1.285 845 K HN 0.601 nan 8.250 nan 0.000 0.500 846 V N 1.816 121.467 119.914 -0.438 0.000 2.380 846 V HA 0.318 4.438 4.120 -0.000 0.000 0.286 846 V C -0.732 175.157 176.094 -0.342 0.000 1.015 846 V CA -0.759 61.284 62.300 -0.427 0.000 0.834 846 V CB 0.259 31.964 31.823 -0.197 0.000 1.009 846 V HN 0.570 nan 8.190 nan 0.000 0.428 847 F N 3.528 123.474 119.950 -0.007 0.000 2.450 847 F HA 0.635 5.162 4.527 -0.000 0.000 0.339 847 F C 0.396 176.186 175.800 -0.016 0.000 1.146 847 F CA -0.461 57.533 58.000 -0.010 0.000 1.267 847 F CB 0.981 39.977 39.000 -0.007 0.000 1.178 847 F HN 0.177 nan 8.300 nan 0.000 0.585 848 V N 1.772 121.793 119.914 0.180 0.000 3.012 848 V HA 0.614 4.734 4.120 -0.000 0.000 0.307 848 V C -0.951 175.182 176.094 0.065 0.000 1.166 848 V CA -0.846 61.501 62.300 0.079 0.000 0.974 848 V CB 2.325 34.164 31.823 0.027 0.000 1.040 848 V HN 0.534 nan 8.190 nan 0.000 0.428 849 V N 1.758 121.703 119.914 0.051 0.000 2.808 849 V HA 0.797 4.917 4.120 -0.000 0.000 0.308 849 V C -0.195 175.945 176.094 0.076 0.000 1.099 849 V CA -0.452 61.889 62.300 0.067 0.000 0.920 849 V CB 2.295 34.169 31.823 0.084 0.000 1.014 849 V HN 1.069 nan 8.190 nan 0.000 0.425 850 T N 0.742 115.315 114.554 0.032 0.000 2.924 850 T HA 0.966 5.316 4.350 -0.000 0.000 0.291 850 T C -0.952 173.739 174.700 -0.016 0.000 1.045 850 T CA -0.701 61.307 62.100 -0.153 0.000 1.015 850 T CB 2.237 70.959 68.868 -0.243 0.000 1.103 850 T HN 1.136 nan 8.240 nan 0.000 0.496 851 F N -1.793 118.107 119.950 -0.083 0.000 2.688 851 F HA 0.783 5.310 4.527 -0.000 0.000 0.308 851 F C -0.809 174.965 175.800 -0.044 0.000 1.117 851 F CA -1.096 56.871 58.000 -0.056 0.000 0.976 851 F CB 1.497 40.465 39.000 -0.053 0.000 1.291 851 F HN 0.740 nan 8.300 nan 0.000 0.439 852 S N 0.780 116.563 115.700 0.138 0.000 2.779 852 S HA 0.565 5.035 4.470 -0.000 0.000 0.293 852 S C 0.226 174.915 174.600 0.148 0.000 1.150 852 S CA 0.120 58.387 58.200 0.111 0.000 1.057 852 S CB 0.890 64.153 63.200 0.104 0.000 1.021 852 S HN 1.393 nan 8.310 nan 0.000 0.485 853 G N 3.061 111.956 108.800 0.158 0.000 3.233 853 G HA2 0.235 4.195 3.960 -0.000 0.000 0.227 853 G HA3 0.235 4.195 3.960 -0.000 0.000 0.227 853 G C 0.364 175.333 174.900 0.114 0.000 1.175 853 G CA 0.025 45.196 45.100 0.119 0.000 0.781 853 G HN 0.563 nan 8.290 nan 0.000 0.542 854 Q N -0.403 119.490 119.800 0.155 0.000 3.105 854 Q HA 0.273 4.613 4.340 -0.000 0.000 0.280 854 Q C 0.742 176.837 176.000 0.158 0.000 1.042 854 Q CA -0.706 55.208 55.803 0.184 0.000 0.857 854 Q CB 0.645 29.564 28.738 0.303 0.000 1.468 854 Q HN 0.237 nan 8.270 nan 0.000 0.494 855 K N -0.807 119.636 120.400 0.071 0.000 2.643 855 K HA 0.015 4.335 4.320 -0.000 0.000 0.193 855 K C -0.311 176.139 176.600 -0.250 0.000 1.027 855 K CA 0.873 57.080 56.287 -0.133 0.000 1.033 855 K CB -0.483 31.863 32.500 -0.256 0.000 0.827 855 K HN 0.178 nan 8.250 nan 0.000 0.500 856 Y N 0.163 120.459 120.300 -0.007 0.000 2.488 856 Y HA 0.341 4.891 4.550 -0.000 0.000 0.325 856 Y C 0.149 176.047 175.900 -0.004 0.000 1.204 856 Y CA -1.840 56.250 58.100 -0.017 0.000 1.229 856 Y CB 0.787 39.281 38.460 0.056 0.000 1.274 856 Y HN 0.005 nan 8.280 nan 0.000 0.493 857 D N 0.401 120.892 120.400 0.152 0.000 2.233 857 D HA 0.329 4.969 4.640 -0.000 0.000 0.240 857 D C 0.355 176.698 176.300 0.072 0.000 1.074 857 D CA -0.101 53.948 54.000 0.082 0.000 0.838 857 D CB 1.958 42.779 40.800 0.034 0.000 1.124 857 D HN 0.738 nan 8.370 nan 0.000 0.475 858 A N 4.589 127.419 122.820 0.018 0.000 2.121 858 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 858 A C 1.975 179.515 177.584 -0.072 0.000 1.154 858 A CA 0.853 52.856 52.037 -0.057 0.000 0.679 858 A CB -0.041 18.942 19.000 -0.029 0.000 0.795 858 A HN 0.618 nan 8.150 nan 0.000 0.458 859 R N -0.496 119.990 120.500 -0.022 0.000 2.153 859 R HA -0.009 4.331 4.340 -0.000 0.000 0.218 859 R C 1.824 178.117 176.300 -0.011 0.000 1.072 859 R CA 0.922 57.011 56.100 -0.018 0.000 0.990 859 R CB -0.043 30.259 30.300 0.004 0.000 0.889 859 R HN 0.492 nan 8.270 nan 0.000 0.452 860 E N 1.074 121.295 120.200 0.034 0.000 2.007 860 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 860 E C 2.029 178.609 176.600 -0.033 0.000 0.999 860 E CA 0.903 57.392 56.400 0.149 0.000 0.811 860 E CB -0.373 29.548 29.700 0.367 0.000 0.762 860 E HN 0.276 nan 8.360 nan 0.000 0.450 861 L N 1.058 122.015 121.223 -0.443 0.000 2.013 861 L HA -0.204 4.135 4.340 -0.000 0.000 0.212 861 L C 2.642 179.243 176.870 -0.449 0.000 1.073 861 L CA 1.082 55.331 54.840 -0.984 0.000 0.753 861 L CB -0.320 41.168 42.059 -0.951 0.000 0.890 861 L HN 0.190 nan 8.230 nan 0.000 0.432 862 L N -0.321 120.745 121.223 -0.262 0.000 2.012 862 L HA -0.307 4.032 4.340 -0.000 0.000 0.210 862 L C 2.833 179.642 176.870 -0.102 0.000 1.073 862 L CA 1.550 56.297 54.840 -0.155 0.000 0.748 862 L CB -0.366 41.638 42.059 -0.092 0.000 0.891 862 L HN 0.325 nan 8.230 nan 0.000 0.431 863 R N -0.314 120.148 120.500 -0.064 0.000 2.120 863 R HA -0.243 4.097 4.340 -0.000 0.000 0.234 863 R C 2.055 178.344 176.300 -0.018 0.000 1.123 863 R CA 1.803 57.892 56.100 -0.018 0.000 0.975 863 R CB -0.014 30.299 30.300 0.023 0.000 0.866 863 R HN 0.445 nan 8.270 nan 0.000 0.446 864 E N 0.475 120.649 120.200 -0.043 0.000 2.001 864 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 864 E C 1.879 178.446 176.600 -0.056 0.000 0.994 864 E CA 1.638 58.025 56.400 -0.023 0.000 0.815 864 E CB -0.188 29.500 29.700 -0.020 0.000 0.770 864 E HN 0.391 nan 8.360 nan 0.000 0.453 865 I N -0.744 119.757 120.570 -0.116 0.000 2.530 865 I HA -0.057 4.113 4.170 -0.000 0.000 0.257 865 I C 1.983 178.063 176.117 -0.062 0.000 1.179 865 I CA 1.941 63.185 61.300 -0.094 0.000 1.440 865 I CB -0.757 37.165 38.000 -0.130 0.000 1.087 865 I HN 0.133 nan 8.210 nan 0.000 0.440 866 G N 0.472 109.239 108.800 -0.056 0.000 2.448 866 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.218 866 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.218 866 G C 1.780 176.668 174.900 -0.021 0.000 1.135 866 G CA 0.162 45.242 45.100 -0.034 0.000 0.784 866 G HN 0.438 nan 8.290 nan 0.000 0.543 867 R N -0.448 120.042 120.500 -0.016 0.000 2.310 867 R HA 0.209 4.548 4.340 -0.000 0.000 0.202 867 R C 1.687 177.982 176.300 -0.008 0.000 0.933 867 R CA 0.016 56.112 56.100 -0.006 0.000 1.054 867 R CB 0.355 30.659 30.300 0.005 0.000 0.985 867 R HN 0.321 nan 8.270 nan 0.000 0.489 868 V N -0.967 118.938 119.914 -0.015 0.000 3.212 868 V HA 0.142 4.262 4.120 -0.000 0.000 0.244 868 V C 1.573 177.655 176.094 -0.019 0.000 1.151 868 V CA 1.276 63.567 62.300 -0.015 0.000 1.119 868 V CB 0.865 32.676 31.823 -0.019 0.000 0.838 868 V HN 0.225 nan 8.190 nan 0.000 0.470 869 A N -1.281 121.524 122.820 -0.024 0.000 2.348 869 A HA 0.252 4.572 4.320 -0.000 0.000 0.224 869 A C 0.702 178.273 177.584 -0.023 0.000 1.227 869 A CA -0.192 51.830 52.037 -0.026 0.000 0.885 869 A CB -0.093 18.888 19.000 -0.032 0.000 0.933 869 A HN 0.364 nan 8.150 nan 0.000 0.506 870 K N -0.379 120.010 120.400 -0.018 0.000 5.728 870 K HA -0.141 4.179 4.320 -0.000 0.000 0.427 870 K C 0.148 176.741 176.600 -0.013 0.000 1.056 870 K CA 0.823 57.102 56.287 -0.013 0.000 1.274 870 K CB -1.654 30.839 32.500 -0.012 0.000 1.831 870 K HN 0.927 nan 8.250 nan 0.000 0.384 871 G N -0.014 108.780 108.800 -0.009 0.000 2.608 871 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 871 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 871 G C -1.570 173.330 174.900 0.001 0.000 1.425 871 G CA -0.160 44.938 45.100 -0.003 0.000 0.787 871 G HN 0.265 nan 8.290 nan 0.000 0.484 872 S N -1.830 113.875 115.700 0.008 0.000 2.638 872 S HA 0.951 5.421 4.470 -0.000 0.000 0.302 872 S C 0.225 174.833 174.600 0.013 0.000 1.096 872 S CA 0.463 58.668 58.200 0.009 0.000 0.953 872 S CB 1.676 64.883 63.200 0.011 0.000 1.107 872 S HN 2.011 nan 8.310 nan 0.000 0.503 873 G N 0.044 108.849 108.800 0.008 0.000 2.570 873 G HA2 0.727 4.687 3.960 -0.000 0.000 0.310 873 G HA3 0.727 4.687 3.960 -0.000 0.000 0.310 873 G C -0.388 174.515 174.900 0.005 0.000 1.266 873 G CA -0.084 45.022 45.100 0.009 0.000 0.825 873 G HN 1.460 nan 8.290 nan 0.000 0.483 874 G N -2.694 106.107 108.800 0.003 0.000 2.338 874 G HA2 0.779 4.739 3.960 -0.000 0.000 0.295 874 G HA3 0.779 4.739 3.960 -0.000 0.000 0.295 874 G C -0.147 174.754 174.900 0.002 0.000 1.461 874 G CA 0.990 46.091 45.100 0.002 0.000 0.817 874 G HN 2.125 nan 8.290 nan 0.000 0.556 875 G N -0.720 108.082 108.800 0.003 0.000 2.667 875 G HA2 0.603 4.563 3.960 -0.000 0.000 0.081 875 G HA3 0.603 4.563 3.960 -0.000 0.000 0.081 875 G C -0.681 174.223 174.900 0.007 0.000 1.105 875 G CA -0.059 45.044 45.100 0.005 0.000 1.326 875 G HN 0.801 nan 8.290 nan 0.000 0.603 876 R N -0.713 119.793 120.500 0.011 0.000 2.906 876 R HA 0.475 4.815 4.340 -0.000 0.000 0.258 876 R C 0.593 176.903 176.300 0.017 0.000 1.156 876 R CA -0.907 55.200 56.100 0.012 0.000 0.996 876 R CB 1.014 31.322 30.300 0.013 0.000 1.259 876 R HN 0.216 nan 8.270 nan 0.000 0.462 877 K N 1.171 121.581 120.400 0.018 0.000 2.152 877 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 877 K C 1.155 177.778 176.600 0.037 0.000 1.048 877 K CA 2.050 58.350 56.287 0.022 0.000 0.933 877 K CB -0.177 32.333 32.500 0.017 0.000 0.721 877 K HN 0.582 nan 8.250 nan 0.000 0.447 878 D N -1.052 119.373 120.400 0.042 0.000 2.338 878 D HA 0.007 4.647 4.640 -0.000 0.000 0.208 878 D C -0.123 176.229 176.300 0.086 0.000 0.997 878 D CA 0.193 54.232 54.000 0.065 0.000 0.880 878 D CB 0.390 41.224 40.800 0.056 0.000 0.980 878 D HN -0.093 nan 8.370 nan 0.000 0.509 879 V N 0.596 120.547 119.914 0.061 0.000 2.711 879 V HA 0.630 4.750 4.120 -0.000 0.000 0.304 879 V C -0.964 175.153 176.094 0.038 0.000 1.097 879 V CA -1.075 61.269 62.300 0.073 0.000 0.906 879 V CB 1.813 33.672 31.823 0.060 0.000 1.015 879 V HN 0.399 nan 8.190 nan 0.000 0.427 880 A N 4.127 126.966 122.820 0.032 0.000 2.371 880 A HA 0.950 5.270 4.320 -0.000 0.000 0.311 880 A C -0.871 176.720 177.584 0.011 0.000 1.068 880 A CA -0.613 51.430 52.037 0.009 0.000 0.744 880 A CB 1.828 20.820 19.000 -0.014 0.000 1.239 880 A HN 0.732 nan 8.150 nan 0.000 0.435 881 Q N -0.003 119.802 119.800 0.008 0.000 2.241 881 Q HA 0.858 5.198 4.340 -0.000 0.000 0.262 881 Q C 0.185 176.196 176.000 0.018 0.000 1.014 881 Q CA 0.113 55.924 55.803 0.012 0.000 0.885 881 Q CB 2.022 30.759 28.738 -0.002 0.000 1.311 881 Q HN 1.448 nan 8.270 nan 0.000 0.461 882 G N -1.159 107.666 108.800 0.041 0.000 2.355 882 G HA2 0.589 4.549 3.960 -0.000 0.000 0.296 882 G HA3 0.589 4.549 3.960 -0.000 0.000 0.296 882 G C -1.895 173.068 174.900 0.105 0.000 1.507 882 G CA -0.212 44.920 45.100 0.054 0.000 0.823 882 G HN 0.656 nan 8.290 nan 0.000 0.569 883 A N -0.664 122.217 122.820 0.101 0.000 2.330 883 A HA 0.994 5.314 4.320 -0.000 0.000 0.329 883 A C -0.526 177.078 177.584 0.034 0.000 1.135 883 A CA -0.760 51.346 52.037 0.116 0.000 0.817 883 A CB 2.029 21.116 19.000 0.144 0.000 1.269 883 A HN 1.745 nan 8.150 nan 0.000 0.469 884 V N 0.069 119.978 119.914 -0.009 0.000 3.188 884 V HA 0.285 4.405 4.120 -0.000 0.000 0.305 884 V C 0.555 176.616 176.094 -0.055 0.000 1.232 884 V CA -0.144 62.139 62.300 -0.028 0.000 1.043 884 V CB 2.167 33.972 31.823 -0.029 0.000 1.068 884 V HN 1.122 nan 8.190 nan 0.000 0.439 885 Q N 0.469 120.243 119.800 -0.045 0.000 2.373 885 Q HA 0.216 4.556 4.340 -0.000 0.000 0.210 885 Q C 0.538 176.507 176.000 -0.052 0.000 0.913 885 Q CA 0.184 55.957 55.803 -0.050 0.000 0.911 885 Q CB 0.701 29.419 28.738 -0.034 0.000 1.040 885 Q HN 0.560 nan 8.270 nan 0.000 0.521 886 Q N 1.152 120.926 119.800 -0.044 0.000 2.282 886 Q HA 0.377 4.717 4.340 -0.000 0.000 0.260 886 Q C -1.607 174.366 176.000 -0.045 0.000 0.964 886 Q CA -0.552 55.227 55.803 -0.041 0.000 0.880 886 Q CB 1.659 30.378 28.738 -0.030 0.000 1.286 886 Q HN 0.318 nan 8.270 nan 0.000 0.445 887 L N 6.036 127.233 121.223 -0.043 0.000 2.272 887 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 887 L C -1.239 175.613 176.870 -0.030 0.000 1.032 887 L CA -0.382 54.433 54.840 -0.040 0.000 0.810 887 L CB 0.374 42.408 42.059 -0.042 0.000 1.205 887 L HN 0.746 nan 8.230 nan 0.000 0.422 888 L N 3.356 124.562 121.223 -0.028 0.000 2.375 888 L HA 0.409 4.749 4.340 -0.000 0.000 0.268 888 L C 0.010 176.869 176.870 -0.019 0.000 1.058 888 L CA -1.016 53.809 54.840 -0.024 0.000 0.803 888 L CB 1.304 43.346 42.059 -0.028 0.000 1.212 888 L HN 0.502 nan 8.230 nan 0.000 0.451 889 D N -0.207 120.183 120.400 -0.017 0.000 2.398 889 D HA 0.071 4.711 4.640 -0.000 0.000 0.247 889 D C 0.871 177.164 176.300 -0.012 0.000 1.227 889 D CA -0.310 53.682 54.000 -0.012 0.000 0.980 889 D CB 0.728 41.520 40.800 -0.013 0.000 1.106 889 D HN 0.390 nan 8.370 nan 0.000 0.493 890 R N 0.169 120.666 120.500 -0.006 0.000 2.235 890 R HA -0.119 4.221 4.340 -0.000 0.000 0.213 890 R C 1.367 177.660 176.300 -0.012 0.000 1.059 890 R CA 1.121 57.219 56.100 -0.003 0.000 0.997 890 R CB 0.160 30.464 30.300 0.006 0.000 0.884 890 R HN 0.301 nan 8.270 nan 0.000 0.462 891 E N 0.856 121.045 120.200 -0.018 0.000 2.021 891 E HA -0.056 4.294 4.350 -0.000 0.000 0.189 891 E C -0.055 176.527 176.600 -0.029 0.000 0.980 891 E CA 1.084 57.466 56.400 -0.031 0.000 0.803 891 E CB 0.030 29.713 29.700 -0.029 0.000 0.766 891 E HN 0.356 nan 8.360 nan 0.000 0.449 895 D N 0.813 121.215 120.400 0.004 0.000 2.123 895 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 895 D C 1.869 178.200 176.300 0.051 0.000 0.992 895 D CA 1.982 55.986 54.000 0.007 0.000 0.833 895 D CB 0.401 41.192 40.800 -0.014 0.000 0.954 895 D HN 0.145 nan 8.370 nan 0.000 0.455 896 V N 1.101 121.031 119.914 0.027 0.000 2.379 896 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 896 V C 2.611 178.723 176.094 0.030 0.000 1.044 896 V CA 0.928 63.239 62.300 0.018 0.000 1.036 896 V CB -0.288 31.517 31.823 -0.029 0.000 0.664 896 V HN 0.198 nan 8.190 nan 0.000 0.453 897 I N -0.986 119.585 120.570 0.002 0.000 2.226 897 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 897 I C 2.338 178.416 176.117 -0.066 0.000 1.100 897 I CA 1.770 63.029 61.300 -0.068 0.000 1.374 897 I CB -0.389 37.546 38.000 -0.108 0.000 1.057 897 I HN 0.203 nan 8.210 nan 0.000 0.413 898 F N 1.387 121.233 119.950 -0.173 0.000 2.186 898 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 898 F C 2.692 178.377 175.800 -0.193 0.000 1.090 898 F CA 1.485 59.325 58.000 -0.268 0.000 1.307 898 F CB -0.423 38.513 39.000 -0.107 0.000 1.019 898 F HN 0.052 nan 8.300 nan 0.000 0.489 899 R N -0.744 119.828 120.500 0.119 0.000 2.189 899 R HA -0.133 4.207 4.340 -0.000 0.000 0.218 899 R C 2.013 178.334 176.300 0.034 0.000 1.074 899 R CA 1.318 57.464 56.100 0.075 0.000 0.991 899 R CB -1.236 29.108 30.300 0.074 0.000 0.883 899 R HN 0.306 nan 8.270 nan 0.000 0.457 900 F N 1.553 121.433 119.950 -0.115 0.000 2.098 900 F HA 0.075 4.602 4.527 -0.000 0.000 0.294 900 F C 1.785 177.519 175.800 -0.111 0.000 1.107 900 F CA 1.150 59.094 58.000 -0.094 0.000 1.234 900 F CB -0.146 38.800 39.000 -0.089 0.000 1.002 900 F HN -0.085 nan 8.300 nan 0.000 0.472 901 L N -0.223 120.871 121.223 -0.216 0.000 1.990 901 L HA -0.282 4.057 4.340 -0.000 0.000 0.213 901 L C 2.792 179.507 176.870 -0.258 0.000 1.072 901 L CA 1.870 56.382 54.840 -0.546 0.000 0.755 901 L CB -1.156 40.100 42.059 -1.338 0.000 0.889 901 L HN 0.306 nan 8.230 nan 0.000 0.432 902 S N -0.836 114.731 115.700 -0.222 0.000 2.419 902 S HA -0.227 4.242 4.470 -0.000 0.000 0.233 902 S C 1.878 176.506 174.600 0.047 0.000 1.016 902 S CA 1.483 59.805 58.200 0.204 0.000 0.974 902 S CB -0.142 63.236 63.200 0.296 0.000 0.786 902 S HN 0.441 nan 8.310 nan 0.000 0.492 903 E N -0.508 119.627 120.200 -0.107 0.000 2.017 903 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 903 E C 1.768 178.199 176.600 -0.282 0.000 0.997 903 E CA 1.625 57.892 56.400 -0.223 0.000 0.804 903 E CB -0.199 29.279 29.700 -0.370 0.000 0.757 903 E HN 0.765 nan 8.360 nan 0.000 0.448 904 H N -1.016 117.937 119.070 -0.195 0.000 2.260 904 H HA -0.037 4.519 4.556 -0.000 0.000 0.304 904 H C 1.918 177.223 175.328 -0.038 0.000 1.059 904 H CA 1.739 57.701 56.048 -0.143 0.000 1.305 904 H CB 0.170 29.808 29.762 -0.207 0.000 1.388 904 H HN 0.100 nan 8.280 nan 0.000 0.496 905 E N -0.298 120.032 120.200 0.216 0.000 2.476 905 E HA 0.231 4.581 4.350 -0.000 0.000 0.193 905 E C 0.667 177.396 176.600 0.216 0.000 0.966 905 E CA 0.786 57.282 56.400 0.161 0.000 1.114 905 E CB 0.342 30.098 29.700 0.094 0.000 1.151 905 E HN 0.506 nan 8.360 nan 0.000 0.487 906 G N 0.000 109.039 108.800 0.399 0.000 5.446 906 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 906 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 906 G CA 0.000 45.368 45.100 0.447 0.000 0.502 906 G HN 0.000 nan 8.290 nan 0.000 0.925