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 3b8r_1_B DATA FIRST_RESID 821 DATA SEQUENCE PYDASKWEFP RDRLKLGKPL GRXXXGQVIE ADAFGIDKTA TCRTVAVKML DATA SEQUENCE XXXATHSEHR ALMSELKILI HIGHHLNVVN LLGACTKPGG PLMVITEFCK DATA SEQUENCE FGNLSTYLRS KRNEFVPYKX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXYKDFL TLEHLICYSF QVAKGMEFLA DATA SEQUENCE SRKCIHRDLA ARNILLSEKN VVKICDFGLX XXXXXXXXXX XXXXXXLPLK DATA SEQUENCE WMAPETIFDR VYTIQSDVWS FGVLLWEIFS LGASPYPGVK IDEEFCRRLK DATA SEQUENCE EGTRMRAPDY TTPEMYQTML DCWHGEPSQR PTFSELVEHL GNLLQA 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 821 P HA 0.000 nan 4.420 nan 0.000 0.216 821 P C 0.000 177.444 177.300 0.241 0.000 1.155 821 P CA 0.000 63.187 63.100 0.145 0.000 0.800 821 P CB 0.000 31.771 31.700 0.119 0.000 0.726 822 Y N 0.694 121.047 120.300 0.088 0.000 2.168 822 Y HA 0.310 4.860 4.550 0.000 0.000 0.313 822 Y C -2.032 173.958 175.900 0.151 0.000 1.290 822 Y CA -1.016 57.153 58.100 0.115 0.000 1.410 822 Y CB 0.717 39.225 38.460 0.079 0.000 1.306 822 Y HN 0.329 nan 8.280 nan 0.000 0.384 823 D N 5.420 125.598 120.400 -0.369 0.000 2.453 823 D HA 0.379 5.019 4.640 0.000 0.000 0.223 823 D C 1.051 177.043 176.300 -0.514 0.000 1.183 823 D CA 0.887 54.705 54.000 -0.304 0.000 0.933 823 D CB 1.287 42.028 40.800 -0.098 0.000 1.038 823 D HN 0.787 nan 8.370 nan 0.000 0.513 824 A N 2.796 125.319 122.820 -0.494 0.000 1.940 824 A HA -0.188 4.133 4.320 0.000 0.000 0.219 824 A C 2.257 179.790 177.584 -0.084 0.000 1.176 824 A CA 1.471 53.385 52.037 -0.204 0.000 0.631 824 A CB -0.244 18.808 19.000 0.086 0.000 0.814 824 A HN 0.549 nan 8.150 nan 0.000 0.446 825 S N -0.633 115.007 115.700 -0.100 0.000 2.402 825 S HA -0.189 4.281 4.470 0.000 0.000 0.233 825 S C 1.909 176.422 174.600 -0.145 0.000 1.030 825 S CA 1.799 59.947 58.200 -0.086 0.000 1.003 825 S CB -0.162 62.990 63.200 -0.081 0.000 0.813 825 S HN 0.732 nan 8.310 nan 0.000 0.477 826 K N -0.903 119.344 120.400 -0.255 0.000 2.276 826 K HA 0.051 4.371 4.320 0.000 0.000 0.198 826 K C 1.209 177.458 176.600 -0.586 0.000 1.052 826 K CA 0.400 56.394 56.287 -0.489 0.000 0.984 826 K CB 0.081 32.154 32.500 -0.710 0.000 0.836 826 K HN 0.434 nan 8.250 nan 0.000 0.490 827 W N 1.234 122.499 121.300 -0.059 0.000 2.842 827 W HA 0.229 4.889 4.660 0.000 0.000 0.267 827 W C 0.191 176.797 176.519 0.144 0.000 1.219 827 W CA -0.722 56.647 57.345 0.040 0.000 1.458 827 W CB 0.283 29.785 29.460 0.070 0.000 1.006 827 W HN -0.059 nan 8.180 nan 0.000 0.603 828 E N 1.373 121.777 120.200 0.341 0.000 2.452 828 E HA 0.035 4.385 4.350 0.000 0.000 0.261 828 E C -1.179 175.614 176.600 0.322 0.000 0.987 828 E CA 0.331 56.928 56.400 0.327 0.000 0.926 828 E CB 0.063 29.906 29.700 0.238 0.000 0.934 828 E HN -0.038 nan 8.360 nan 0.000 0.452 829 F N 5.416 125.447 119.950 0.135 0.000 2.561 829 F HA 0.462 4.989 4.527 0.000 0.000 0.313 829 F C -2.402 173.446 175.800 0.080 0.000 1.126 829 F CA -2.725 55.334 58.000 0.099 0.000 0.918 829 F CB 1.759 40.824 39.000 0.109 0.000 1.199 829 F HN 0.375 nan 8.300 nan 0.000 0.444 830 P HA 0.180 nan 4.420 nan 0.000 0.262 830 P C 0.284 177.359 177.300 -0.376 0.000 1.199 830 P CA 0.204 63.061 63.100 -0.405 0.000 0.763 830 P CB 0.586 32.040 31.700 -0.410 0.000 0.790 831 R N 2.481 122.905 120.500 -0.126 0.000 2.159 831 R HA -0.120 4.220 4.340 0.000 0.000 0.237 831 R C 0.783 177.056 176.300 -0.044 0.000 1.131 831 R CA 1.413 57.495 56.100 -0.031 0.000 0.982 831 R CB -0.310 29.992 30.300 0.002 0.000 0.868 831 R HN 0.621 nan 8.270 nan 0.000 0.453 832 D N -0.241 120.100 120.400 -0.100 0.000 2.325 832 D HA -0.040 4.601 4.640 0.000 0.000 0.234 832 D C 0.955 177.194 176.300 -0.101 0.000 1.122 832 D CA 0.196 54.145 54.000 -0.084 0.000 0.850 832 D CB 0.059 40.806 40.800 -0.088 0.000 0.921 832 D HN 0.157 nan 8.370 nan 0.000 0.513 833 R N -0.285 120.155 120.500 -0.100 0.000 2.476 833 R HA 0.322 4.662 4.340 0.000 0.000 0.276 833 R C 0.149 176.653 176.300 0.339 0.000 0.941 833 R CA -0.222 55.889 56.100 0.017 0.000 1.088 833 R CB 1.084 31.259 30.300 -0.209 0.000 1.216 833 R HN 0.087 nan 8.270 nan 0.000 0.533 834 L N 1.195 122.571 121.223 0.256 0.000 2.307 834 L HA 0.385 4.726 4.340 0.000 0.000 0.284 834 L C -0.340 176.641 176.870 0.186 0.000 1.023 834 L CA -0.465 54.554 54.840 0.299 0.000 0.810 834 L CB 1.778 43.998 42.059 0.269 0.000 1.231 834 L HN -0.196 nan 8.230 nan 0.000 0.423 835 K N 4.989 125.506 120.400 0.194 0.000 2.478 835 K HA 0.417 4.738 4.320 0.000 0.000 0.236 835 K C -0.826 175.822 176.600 0.081 0.000 1.021 835 K CA -0.547 55.819 56.287 0.131 0.000 1.010 835 K CB 0.808 33.419 32.500 0.184 0.000 1.331 835 K HN 0.510 nan 8.250 nan 0.000 0.470 836 L N 2.697 123.955 121.223 0.059 0.000 2.534 836 L HA 0.067 4.408 4.340 0.000 0.000 0.271 836 L C 1.150 178.031 176.870 0.019 0.000 1.178 836 L CA -0.016 54.846 54.840 0.035 0.000 0.907 836 L CB 0.359 42.438 42.059 0.033 0.000 1.164 836 L HN 0.725 nan 8.230 nan 0.000 0.482 837 G N 3.618 112.419 108.800 0.002 0.000 3.227 837 G HA2 0.290 4.250 3.960 0.000 0.000 0.171 837 G HA3 0.290 4.250 3.960 0.000 0.000 0.171 837 G C -0.417 174.482 174.900 -0.002 0.000 1.463 837 G CA -0.581 44.515 45.100 -0.007 0.000 1.016 837 G HN 0.658 nan 8.290 nan 0.000 0.594 838 K N 0.652 121.049 120.400 -0.005 0.000 2.202 838 K HA 0.461 4.782 4.320 0.000 0.000 0.264 838 K C -2.748 173.863 176.600 0.017 0.000 1.010 838 K CA -1.048 55.243 56.287 0.007 0.000 0.940 838 K CB 1.291 33.797 32.500 0.009 0.000 0.983 838 K HN 0.044 nan 8.250 nan 0.000 0.475 839 P HA 0.083 nan 4.420 nan 0.000 0.274 839 P C -0.327 176.994 177.300 0.035 0.000 1.246 839 P CA -0.416 62.698 63.100 0.024 0.000 0.795 839 P CB 0.588 32.298 31.700 0.017 0.000 1.006 840 L N -0.939 120.306 121.223 0.037 0.000 2.815 840 L HA 0.427 4.767 4.340 0.000 0.000 0.241 840 L C 0.977 177.859 176.870 0.020 0.000 1.047 840 L CA 0.177 55.042 54.840 0.041 0.000 0.939 840 L CB 0.218 42.316 42.059 0.065 0.000 1.490 840 L HN 0.446 nan 8.230 nan 0.000 0.510 841 G N 0.414 109.222 108.800 0.013 0.000 2.682 841 G HA2 0.744 4.704 3.960 0.000 0.000 0.300 841 G HA3 0.744 4.704 3.960 0.000 0.000 0.300 841 G C -1.240 173.660 174.900 0.000 0.000 1.391 841 G CA -0.338 44.763 45.100 0.002 0.000 0.990 841 G HN -0.123 nan 8.290 nan 0.000 0.501 847 Q N -0.507 119.282 119.800 -0.017 0.000 2.520 847 Q HA 0.503 4.843 4.340 0.000 0.000 0.237 847 Q C -1.606 174.391 176.000 -0.006 0.000 0.875 847 Q CA -0.841 54.956 55.803 -0.009 0.000 1.028 847 Q CB 1.400 30.137 28.738 -0.002 0.000 1.534 847 Q HN 0.549 nan 8.270 nan 0.000 0.471 848 V N 4.365 124.276 119.914 -0.004 0.000 2.530 848 V HA 0.449 4.570 4.120 0.000 0.000 0.282 848 V C 0.137 176.245 176.094 0.022 0.000 1.048 848 V CA 0.087 62.390 62.300 0.005 0.000 0.997 848 V CB 0.654 32.478 31.823 0.003 0.000 0.987 848 V HN 0.706 nan 8.190 nan 0.000 0.477 849 I N 3.243 123.830 120.570 0.030 0.000 2.608 849 I HA 0.426 4.597 4.170 0.000 0.000 0.295 849 I C 0.009 176.152 176.117 0.043 0.000 1.049 849 I CA -0.616 60.704 61.300 0.034 0.000 1.063 849 I CB 2.364 40.378 38.000 0.022 0.000 1.248 849 I HN 0.616 nan 8.210 nan 0.000 0.424 850 E N 3.877 124.096 120.200 0.033 0.000 2.331 850 E HA 0.682 5.032 4.350 0.000 0.000 0.272 850 E C -1.023 175.538 176.600 -0.065 0.000 1.036 850 E CA -0.312 56.072 56.400 -0.025 0.000 0.864 850 E CB 1.284 30.944 29.700 -0.066 0.000 1.035 850 E HN 0.717 nan 8.360 nan 0.000 0.408 851 A N 3.914 126.665 122.820 -0.115 0.000 2.601 851 A HA 0.381 4.702 4.320 0.000 0.000 0.291 851 A C -1.716 175.808 177.584 -0.099 0.000 1.075 851 A CA -0.893 51.105 52.037 -0.065 0.000 0.671 851 A CB 1.555 20.558 19.000 0.006 0.000 1.277 851 A HN 0.632 nan 8.150 nan 0.000 0.417 852 D N 0.852 121.235 120.400 -0.029 0.000 2.217 852 D HA 0.605 5.245 4.640 0.000 0.000 0.243 852 D C -0.316 176.008 176.300 0.039 0.000 1.054 852 D CA 0.313 54.268 54.000 -0.076 0.000 0.838 852 D CB 1.932 42.693 40.800 -0.064 0.000 1.162 852 D HN 0.821 nan 8.370 nan 0.000 0.472 853 A N 2.454 125.227 122.820 -0.077 0.000 2.331 853 A HA 0.605 4.925 4.320 0.000 0.000 0.320 853 A C -1.086 176.503 177.584 0.007 0.000 1.138 853 A CA -0.648 51.461 52.037 0.120 0.000 0.790 853 A CB 0.448 19.389 19.000 -0.098 0.000 1.206 853 A HN 0.374 nan 8.150 nan 0.000 0.470 854 F N 1.839 121.939 119.950 0.251 0.000 2.361 854 F HA 0.531 5.058 4.527 0.000 0.000 0.364 854 F C 1.320 177.260 175.800 0.233 0.000 1.120 854 F CA 0.321 58.421 58.000 0.167 0.000 1.102 854 F CB 1.473 40.532 39.000 0.099 0.000 1.183 854 F HN 1.013 nan 8.300 nan 0.000 0.476 855 G N 2.877 111.823 108.800 0.243 0.000 2.136 855 G HA2 -0.342 3.619 3.960 0.000 0.000 0.242 855 G HA3 -0.342 3.619 3.960 0.000 0.000 0.242 855 G C 1.073 176.124 174.900 0.251 0.000 0.989 855 G CA 0.303 45.535 45.100 0.221 0.000 0.682 855 G HN 0.685 nan 8.290 nan 0.000 0.522 856 I N 1.356 121.990 120.570 0.107 0.000 2.423 856 I HA 0.135 4.305 4.170 0.000 0.000 0.254 856 I C 1.131 177.200 176.117 -0.080 0.000 1.151 856 I CA 2.053 63.237 61.300 -0.194 0.000 1.421 856 I CB -0.043 37.683 38.000 -0.457 0.000 1.079 856 I HN 0.617 nan 8.210 nan 0.000 0.431 857 D N -2.805 117.575 120.400 -0.033 0.000 2.614 857 D HA 0.243 4.883 4.640 0.000 0.000 0.264 857 D C 0.740 177.032 176.300 -0.014 0.000 1.092 857 D CA -0.721 53.259 54.000 -0.035 0.000 1.071 857 D CB 0.536 41.305 40.800 -0.052 0.000 1.443 857 D HN -0.194 nan 8.370 nan 0.000 0.528 858 K N -0.993 119.390 120.400 -0.028 0.000 2.160 858 K HA -0.157 4.163 4.320 0.000 0.000 0.206 858 K C 1.798 178.390 176.600 -0.012 0.000 1.047 858 K CA 1.979 58.253 56.287 -0.022 0.000 0.930 858 K CB -0.548 31.931 32.500 -0.035 0.000 0.720 858 K HN 0.701 nan 8.250 nan 0.000 0.450 859 T N -1.406 113.138 114.554 -0.017 0.000 2.996 859 T HA -0.057 4.293 4.350 0.000 0.000 0.271 859 T C 1.191 175.891 174.700 -0.001 0.000 1.126 859 T CA 0.794 62.886 62.100 -0.013 0.000 1.103 859 T CB -0.470 68.386 68.868 -0.021 0.000 0.870 859 T HN 0.280 nan 8.240 nan 0.000 0.528 860 A N 0.813 123.639 122.820 0.011 0.000 2.790 860 A HA -0.175 4.146 4.320 0.000 0.000 0.277 860 A C 0.938 178.542 177.584 0.034 0.000 1.435 860 A CA 1.412 53.470 52.037 0.035 0.000 0.877 860 A CB -2.729 16.292 19.000 0.035 0.000 1.007 860 A HN 1.268 nan 8.150 nan 0.000 0.613 861 T N -3.597 110.957 114.554 -0.000 0.000 2.893 861 T HA 0.572 4.922 4.350 0.000 0.000 0.279 861 T C 0.470 175.105 174.700 -0.107 0.000 0.991 861 T CA -0.290 61.791 62.100 -0.032 0.000 0.950 861 T CB 1.412 70.253 68.868 -0.044 0.000 1.223 861 T HN 1.323 nan 8.240 nan 0.000 0.585 862 C N 1.122 120.303 119.300 -0.198 0.000 2.369 862 C HA 0.748 5.209 4.460 0.000 0.000 0.358 862 C C 0.274 175.074 174.990 -0.316 0.000 1.274 862 C CA -0.534 58.216 59.018 -0.446 0.000 1.935 862 C CB -0.822 26.577 27.740 -0.569 0.000 2.431 862 C HN 0.993 nan 8.230 nan 0.000 0.545 863 R N 3.786 124.089 120.500 -0.327 0.000 2.628 863 R HA 0.467 4.808 4.340 0.000 0.000 0.288 863 R C -0.646 175.520 176.300 -0.224 0.000 0.980 863 R CA -0.256 55.714 56.100 -0.217 0.000 0.891 863 R CB 1.545 31.753 30.300 -0.154 0.000 1.188 863 R HN 0.754 nan 8.270 nan 0.000 0.450 864 T N 3.647 118.074 114.554 -0.212 0.000 2.851 864 T HA 0.372 4.723 4.350 0.000 0.000 0.298 864 T C -0.190 174.390 174.700 -0.201 0.000 0.977 864 T CA -0.302 61.617 62.100 -0.302 0.000 1.126 864 T CB 0.902 69.480 68.868 -0.484 0.000 0.916 864 T HN 0.439 nan 8.240 nan 0.000 0.529 865 V N -0.269 119.532 119.914 -0.188 0.000 3.160 865 V HA 1.010 5.130 4.120 0.000 0.000 0.310 865 V C -0.785 175.334 176.094 0.042 0.000 1.181 865 V CA -1.636 60.647 62.300 -0.027 0.000 1.047 865 V CB 1.733 33.522 31.823 -0.057 0.000 1.068 865 V HN 0.974 nan 8.190 nan 0.000 0.441 866 A N 1.266 124.163 122.820 0.129 0.000 2.318 866 A HA 0.885 5.206 4.320 0.000 0.000 0.324 866 A C -0.742 176.873 177.584 0.052 0.000 1.170 866 A CA -0.663 51.457 52.037 0.138 0.000 0.810 866 A CB 1.409 20.506 19.000 0.162 0.000 1.198 866 A HN 1.432 nan 8.150 nan 0.000 0.484 867 V N 2.711 122.648 119.914 0.038 0.000 2.487 867 V HA 0.424 4.545 4.120 0.000 0.000 0.298 867 V C -0.014 176.085 176.094 0.007 0.000 1.028 867 V CA -0.699 61.613 62.300 0.019 0.000 0.860 867 V CB 1.703 33.543 31.823 0.029 0.000 0.991 867 V HN 0.918 nan 8.190 nan 0.000 0.427 868 K N 6.609 127.002 120.400 -0.012 0.000 2.240 868 K HA 0.803 5.123 4.320 0.000 0.000 0.271 868 K C -0.578 176.005 176.600 -0.028 0.000 1.018 868 K CA -0.510 55.760 56.287 -0.027 0.000 0.874 868 K CB 1.051 33.519 32.500 -0.053 0.000 1.098 868 K HN 0.853 nan 8.250 nan 0.000 0.458 869 M N 2.811 122.399 119.600 -0.020 0.000 2.631 869 M HA 0.425 4.905 4.480 0.000 0.000 0.288 869 M C -1.150 175.141 176.300 -0.016 0.000 1.260 869 M CA -1.143 54.147 55.300 -0.017 0.000 0.842 869 M CB 1.274 33.875 32.600 0.001 0.000 1.743 869 M HN 0.314 nan 8.290 nan 0.000 0.461 875 T N 1.073 115.685 114.554 0.095 0.000 2.907 875 T HA 0.379 4.729 4.350 0.000 0.000 0.298 875 T C 0.853 175.684 174.700 0.219 0.000 1.017 875 T CA 0.210 62.391 62.100 0.135 0.000 1.118 875 T CB 0.574 69.482 68.868 0.066 0.000 0.948 875 T HN 0.362 nan 8.240 nan 0.000 0.531 876 H N 0.879 119.955 119.070 0.011 0.000 2.489 876 H HA -0.022 4.535 4.556 0.000 0.000 0.295 876 H C 2.363 177.725 175.328 0.057 0.000 1.082 876 H CA 1.109 57.173 56.048 0.026 0.000 1.295 876 H CB -0.155 29.595 29.762 -0.019 0.000 1.380 876 H HN 0.500 nan 8.280 nan 0.000 0.548 877 S N 0.000 115.793 115.700 0.155 0.000 2.368 877 S HA -0.137 4.333 4.470 0.000 0.000 0.224 877 S C 1.892 176.530 174.600 0.064 0.000 1.029 877 S CA 1.156 59.406 58.200 0.082 0.000 0.988 877 S CB 0.083 63.309 63.200 0.044 0.000 0.838 877 S HN 0.532 nan 8.310 nan 0.000 0.462 878 E N -0.698 119.544 120.200 0.071 0.000 2.106 878 E HA -0.138 4.213 4.350 0.000 0.000 0.192 878 E C 1.887 178.507 176.600 0.033 0.000 0.984 878 E CA 1.139 57.562 56.400 0.038 0.000 0.806 878 E CB -0.187 29.537 29.700 0.040 0.000 0.750 878 E HN 0.684 nan 8.360 nan 0.000 0.458 879 H N 1.392 120.448 119.070 -0.024 0.000 2.270 879 H HA -0.074 4.482 4.556 0.000 0.000 0.299 879 H C 2.054 177.343 175.328 -0.066 0.000 1.077 879 H CA 2.269 58.279 56.048 -0.063 0.000 1.294 879 H CB 0.165 29.859 29.762 -0.114 0.000 1.371 879 H HN 0.020 nan 8.280 nan 0.000 0.491 880 R N 0.146 120.685 120.500 0.064 0.000 2.237 880 R HA 0.078 4.418 4.340 0.000 0.000 0.219 880 R C 2.293 178.552 176.300 -0.067 0.000 1.080 880 R CA 0.909 57.003 56.100 -0.009 0.000 0.995 880 R CB -0.248 30.080 30.300 0.047 0.000 0.875 880 R HN 0.306 nan 8.270 nan 0.000 0.462 881 A N 2.019 124.805 122.820 -0.057 0.000 1.855 881 A HA -0.087 4.234 4.320 0.000 0.000 0.215 881 A C 2.125 179.641 177.584 -0.113 0.000 1.191 881 A CA 0.982 52.976 52.037 -0.071 0.000 0.613 881 A CB -0.435 18.535 19.000 -0.050 0.000 0.829 881 A HN 0.288 nan 8.150 nan 0.000 0.442 882 L N -0.998 120.139 121.223 -0.143 0.000 2.083 882 L HA -0.109 4.232 4.340 0.000 0.000 0.209 882 L C 2.341 179.085 176.870 -0.210 0.000 1.083 882 L CA 1.789 56.525 54.840 -0.173 0.000 0.752 882 L CB -0.511 41.436 42.059 -0.187 0.000 0.899 882 L HN 0.281 nan 8.230 nan 0.000 0.433 883 M N -0.574 118.868 119.600 -0.263 0.000 2.117 883 M HA -0.165 4.315 4.480 0.000 0.000 0.262 883 M C 2.539 178.734 176.300 -0.175 0.000 1.065 883 M CA 1.982 57.126 55.300 -0.260 0.000 1.114 883 M CB -1.311 31.126 32.600 -0.270 0.000 1.361 883 M HN 0.619 nan 8.290 nan 0.000 0.408 884 S N -0.937 114.683 115.700 -0.134 0.000 2.423 884 S HA -0.142 4.328 4.470 0.000 0.000 0.231 884 S C 1.789 176.324 174.600 -0.108 0.000 1.014 884 S CA 1.271 59.410 58.200 -0.100 0.000 0.965 884 S CB -0.443 62.709 63.200 -0.080 0.000 0.785 884 S HN 0.528 nan 8.310 nan 0.000 0.495 885 E N 0.599 120.719 120.200 -0.133 0.000 2.077 885 E HA -0.107 4.243 4.350 0.000 0.000 0.193 885 E C 1.994 178.503 176.600 -0.152 0.000 0.989 885 E CA 1.169 57.476 56.400 -0.154 0.000 0.800 885 E CB -0.229 29.369 29.700 -0.170 0.000 0.746 885 E HN 0.512 nan 8.360 nan 0.000 0.452 886 L N 1.442 122.570 121.223 -0.158 0.000 2.046 886 L HA -0.189 4.152 4.340 0.000 0.000 0.208 886 L C 1.804 178.588 176.870 -0.143 0.000 1.077 886 L CA 1.915 56.655 54.840 -0.167 0.000 0.747 886 L CB -0.199 41.750 42.059 -0.184 0.000 0.896 886 L HN -0.068 nan 8.230 nan 0.000 0.432 887 K N -0.546 119.797 120.400 -0.095 0.000 2.155 887 K HA -0.050 4.270 4.320 0.000 0.000 0.203 887 K C 2.130 178.732 176.600 0.005 0.000 1.052 887 K CA 1.482 57.750 56.287 -0.031 0.000 0.948 887 K CB -0.184 32.306 32.500 -0.016 0.000 0.728 887 K HN 0.381 nan 8.250 nan 0.000 0.448 888 I N 1.095 121.658 120.570 -0.012 0.000 2.179 888 I HA -0.293 3.877 4.170 0.000 0.000 0.242 888 I C 2.138 178.333 176.117 0.131 0.000 1.088 888 I CA 1.257 62.593 61.300 0.060 0.000 1.357 888 I CB -0.167 37.863 38.000 0.049 0.000 1.051 888 I HN 0.137 nan 8.210 nan 0.000 0.409 889 L N 0.313 121.557 121.223 0.036 0.000 2.083 889 L HA -0.223 4.117 4.340 0.000 0.000 0.209 889 L C 2.439 179.290 176.870 -0.032 0.000 1.083 889 L CA 1.417 56.275 54.840 0.029 0.000 0.752 889 L CB -0.348 41.653 42.059 -0.097 0.000 0.899 889 L HN 0.229 nan 8.230 nan 0.000 0.433 890 I N -1.297 119.192 120.570 -0.135 0.000 2.439 890 I HA -0.281 3.889 4.170 0.000 0.000 0.251 890 I C 2.593 178.757 176.117 0.079 0.000 1.139 890 I CA 0.966 62.168 61.300 -0.164 0.000 1.438 890 I CB -0.520 37.336 38.000 -0.240 0.000 1.085 890 I HN 0.403 nan 8.210 nan 0.000 0.427 891 H N 1.453 120.539 119.070 0.026 0.000 2.384 891 H HA -0.058 4.498 4.556 0.000 0.000 0.300 891 H C 2.335 177.703 175.328 0.067 0.000 1.057 891 H CA 1.178 57.258 56.048 0.054 0.000 1.370 891 H CB 0.249 30.030 29.762 0.032 0.000 1.417 891 H HN 0.083 nan 8.280 nan 0.000 0.527 892 I N 1.128 121.814 120.570 0.194 0.000 2.194 892 I HA -0.151 4.019 4.170 0.000 0.000 0.246 892 I C 1.713 177.933 176.117 0.170 0.000 1.093 892 I CA 1.717 63.101 61.300 0.140 0.000 1.355 892 I CB -1.376 36.765 38.000 0.235 0.000 1.046 892 I HN 0.575 nan 8.210 nan 0.000 0.413 893 G N -0.618 108.311 108.800 0.216 0.000 2.582 893 G HA2 -0.227 3.733 3.960 0.000 0.000 0.222 893 G HA3 -0.227 3.733 3.960 0.000 0.000 0.222 893 G C -0.429 174.670 174.900 0.332 0.000 1.311 893 G CA 0.041 45.309 45.100 0.281 0.000 0.915 893 G HN 0.610 nan 8.290 nan 0.000 0.528 894 H N 0.389 119.570 119.070 0.186 0.000 2.467 894 H HA 0.783 5.339 4.556 0.000 0.000 0.331 894 H C -0.201 175.030 175.328 -0.162 0.000 1.120 894 H CA 0.035 56.113 56.048 0.049 0.000 1.270 894 H CB 1.175 30.965 29.762 0.046 0.000 1.466 894 H HN 0.873 nan 8.280 nan 0.000 0.504 895 H N 4.846 123.162 119.070 -1.256 0.000 3.086 895 H HA 0.037 4.593 4.556 0.000 0.000 0.353 895 H C -0.200 174.560 175.328 -0.947 0.000 1.134 895 H CA -0.648 54.674 56.048 -1.209 0.000 1.248 895 H CB 1.422 30.176 29.762 -1.680 0.000 1.878 895 H HN 0.694 nan 8.280 nan 0.000 0.527 896 L N 4.110 124.860 121.223 -0.789 0.000 2.187 896 L HA -0.079 4.261 4.340 0.000 0.000 0.213 896 L C 0.279 177.108 176.870 -0.068 0.000 1.100 896 L CA 1.955 56.609 54.840 -0.310 0.000 0.765 896 L CB -0.394 41.516 42.059 -0.249 0.000 0.904 896 L HN 0.568 nan 8.230 nan 0.000 0.437 897 N N -1.507 117.295 118.700 0.170 0.000 2.376 897 N HA 0.270 5.010 4.740 0.000 0.000 0.249 897 N C -1.349 174.143 175.510 -0.031 0.000 1.140 897 N CA -0.182 52.900 53.050 0.054 0.000 0.870 897 N CB 0.776 39.281 38.487 0.030 0.000 1.124 897 N HN 0.002 nan 8.380 nan 0.000 0.505 898 V N 1.049 120.942 119.914 -0.035 0.000 2.711 898 V HA 0.167 4.287 4.120 0.000 0.000 0.304 898 V C 0.107 176.235 176.094 0.056 0.000 1.097 898 V CA -1.299 61.015 62.300 0.023 0.000 0.906 898 V CB 1.907 33.712 31.823 -0.030 0.000 1.015 898 V HN 0.049 nan 8.190 nan 0.000 0.427 899 V N 2.452 122.421 119.914 0.092 0.000 2.625 899 V HA 0.156 4.276 4.120 0.000 0.000 0.305 899 V C 0.382 176.522 176.094 0.078 0.000 1.055 899 V CA 0.075 62.409 62.300 0.057 0.000 1.209 899 V CB -0.083 31.752 31.823 0.020 0.000 0.877 899 V HN 0.836 nan 8.190 nan 0.000 0.489 900 N N 3.925 122.678 118.700 0.089 0.000 2.472 900 N HA 0.371 5.111 4.740 0.000 0.000 0.277 900 N C -0.471 175.096 175.510 0.095 0.000 1.081 900 N CA -0.433 52.700 53.050 0.139 0.000 0.973 900 N CB 1.704 40.320 38.487 0.215 0.000 1.105 900 N HN 0.860 nan 8.380 nan 0.000 0.470 901 L N 3.086 124.361 121.223 0.088 0.000 2.313 901 L HA 0.192 4.532 4.340 0.000 0.000 0.282 901 L C 0.629 177.595 176.870 0.160 0.000 1.092 901 L CA 0.321 55.172 54.840 0.018 0.000 0.831 901 L CB 0.249 42.197 42.059 -0.185 0.000 1.159 901 L HN 0.555 nan 8.230 nan 0.000 0.442 902 L N 4.780 126.078 121.223 0.125 0.000 2.357 902 L HA 0.505 4.845 4.340 0.000 0.000 0.211 902 L C 1.064 178.065 176.870 0.219 0.000 1.075 902 L CA 0.491 55.418 54.840 0.144 0.000 0.830 902 L CB -0.181 41.871 42.059 -0.011 0.000 0.996 902 L HN 0.868 nan 8.230 nan 0.000 0.467 903 G N -0.845 108.077 108.800 0.203 0.000 2.321 903 G HA2 0.599 4.560 3.960 0.000 0.000 0.296 903 G HA3 0.599 4.560 3.960 0.000 0.000 0.296 903 G C -2.188 172.837 174.900 0.207 0.000 1.287 903 G CA 0.081 45.356 45.100 0.292 0.000 0.846 903 G HN 0.135 nan 8.290 nan 0.000 0.508 904 A N -1.905 121.087 122.820 0.286 0.000 2.610 904 A HA 0.672 4.992 4.320 0.000 0.000 0.291 904 A C -1.242 176.489 177.584 0.246 0.000 1.086 904 A CA -0.138 52.028 52.037 0.215 0.000 0.677 904 A CB 1.132 20.232 19.000 0.167 0.000 1.278 904 A HN 1.773 nan 8.150 nan 0.000 0.414 905 C N 1.770 121.163 119.300 0.155 0.000 2.362 905 C HA 0.599 5.059 4.460 0.000 0.000 0.309 905 C C 1.415 176.443 174.990 0.064 0.000 1.110 905 C CA 0.278 59.374 59.018 0.131 0.000 1.485 905 C CB -0.406 27.403 27.740 0.115 0.000 1.949 905 C HN 0.999 nan 8.230 nan 0.000 0.419 906 T N -1.561 113.030 114.554 0.062 0.000 2.959 906 T HA 0.108 4.459 4.350 0.000 0.000 0.254 906 T C 0.556 175.275 174.700 0.032 0.000 1.003 906 T CA -0.136 61.959 62.100 -0.009 0.000 0.950 906 T CB 0.100 68.872 68.868 -0.160 0.000 1.090 906 T HN 0.729 nan 8.240 nan 0.000 0.503 907 K N 2.036 122.476 120.400 0.066 0.000 2.219 907 K HA 0.475 4.796 4.320 0.000 0.000 0.258 907 K C -2.734 173.889 176.600 0.037 0.000 1.008 907 K CA -1.533 54.789 56.287 0.059 0.000 0.928 907 K CB -0.511 32.031 32.500 0.069 0.000 0.983 907 K HN -0.052 nan 8.250 nan 0.000 0.484 908 P HA 0.006 nan 4.420 nan 0.000 0.269 908 P C 0.488 177.795 177.300 0.011 0.000 1.211 908 P CA 0.748 63.854 63.100 0.011 0.000 0.781 908 P CB 0.501 32.204 31.700 0.005 0.000 0.877 909 G N -0.710 108.093 108.800 0.005 0.000 2.316 909 G HA2 0.132 4.093 3.960 0.000 0.000 0.203 909 G HA3 0.132 4.093 3.960 0.000 0.000 0.203 909 G C 0.239 175.142 174.900 0.005 0.000 0.999 909 G CA -0.055 45.047 45.100 0.003 0.000 0.649 909 G HN 0.987 nan 8.290 nan 0.000 0.489 910 G N -0.422 108.385 108.800 0.011 0.000 2.489 910 G HA2 0.746 4.706 3.960 0.000 0.000 0.305 910 G HA3 0.746 4.706 3.960 0.000 0.000 0.305 910 G C -3.049 171.865 174.900 0.023 0.000 1.311 910 G CA 0.205 45.313 45.100 0.014 0.000 0.813 910 G HN 0.498 nan 8.290 nan 0.000 0.480 911 P HA 0.371 nan 4.420 nan 0.000 0.272 911 P C -0.497 176.825 177.300 0.035 0.000 1.223 911 P CA -0.418 62.702 63.100 0.033 0.000 0.784 911 P CB 1.400 33.115 31.700 0.026 0.000 0.923 912 L N 2.852 124.097 121.223 0.036 0.000 2.410 912 L HA 0.282 4.622 4.340 0.000 0.000 0.273 912 L C -0.152 176.704 176.870 -0.023 0.000 1.152 912 L CA 0.700 55.534 54.840 -0.010 0.000 0.855 912 L CB -0.415 41.582 42.059 -0.103 0.000 1.129 912 L HN 0.332 nan 8.230 nan 0.000 0.463 913 M N 5.424 125.016 119.600 -0.012 0.000 2.271 913 M HA 0.394 4.875 4.480 0.000 0.000 0.285 913 M C -1.283 175.016 176.300 -0.001 0.000 1.059 913 M CA -0.638 54.663 55.300 0.001 0.000 0.940 913 M CB 2.162 34.789 32.600 0.044 0.000 1.636 913 M HN 0.215 nan 8.290 nan 0.000 0.460 914 V N 4.797 124.693 119.914 -0.029 0.000 2.398 914 V HA 0.543 4.663 4.120 0.000 0.000 0.286 914 V C -0.241 175.840 176.094 -0.021 0.000 1.026 914 V CA -0.474 61.803 62.300 -0.039 0.000 0.868 914 V CB 1.551 33.322 31.823 -0.088 0.000 0.982 914 V HN 0.693 nan 8.190 nan 0.000 0.443 915 I N 4.891 125.458 120.570 -0.005 0.000 2.404 915 I HA 0.648 4.818 4.170 0.000 0.000 0.293 915 I C 0.386 176.495 176.117 -0.013 0.000 0.992 915 I CA -0.228 61.066 61.300 -0.010 0.000 1.149 915 I CB 2.057 40.038 38.000 -0.030 0.000 1.315 915 I HN 0.729 nan 8.210 nan 0.000 0.446 916 T N 0.874 115.426 114.554 -0.004 0.000 2.888 916 T HA 0.446 4.796 4.350 0.000 0.000 0.288 916 T C -0.346 174.374 174.700 0.033 0.000 1.063 916 T CA -0.989 61.117 62.100 0.010 0.000 1.010 916 T CB 1.684 70.550 68.868 -0.002 0.000 1.214 916 T HN 0.689 nan 8.240 nan 0.000 0.533 917 E N 0.336 120.563 120.200 0.045 0.000 2.425 917 E HA 0.276 4.627 4.350 0.000 0.000 0.258 917 E C -1.157 175.510 176.600 0.111 0.000 1.151 917 E CA -0.786 55.653 56.400 0.066 0.000 0.958 917 E CB 0.314 30.049 29.700 0.058 0.000 0.968 917 E HN 0.498 nan 8.360 nan 0.000 0.451 918 F N 1.093 121.015 119.950 -0.047 0.000 2.421 918 F HA 0.353 4.881 4.527 0.000 0.000 0.337 918 F C -0.962 174.802 175.800 -0.060 0.000 1.105 918 F CA -1.245 56.720 58.000 -0.058 0.000 1.049 918 F CB 1.163 40.120 39.000 -0.073 0.000 1.139 918 F HN 0.474 nan 8.300 nan 0.000 0.479 919 C N 7.621 126.511 119.300 -0.684 0.000 2.357 919 C HA 0.234 4.695 4.460 0.000 0.000 0.300 919 C C 1.308 175.794 174.990 -0.839 0.000 1.074 919 C CA -1.031 57.677 59.018 -0.516 0.000 1.566 919 C CB -0.461 27.104 27.740 -0.292 0.000 1.791 919 C HN 1.004 nan 8.230 nan 0.000 0.415 920 K N 0.737 120.615 120.400 -0.870 0.000 2.228 920 K HA -0.169 4.152 4.320 0.000 0.000 0.205 920 K C 0.766 176.984 176.600 -0.636 0.000 1.045 920 K CA 1.980 57.804 56.287 -0.771 0.000 0.931 920 K CB -0.281 31.963 32.500 -0.427 0.000 0.727 920 K HN 0.586 nan 8.250 nan 0.000 0.458 921 F N 1.506 121.307 119.950 -0.249 0.000 2.789 921 F HA 0.198 4.726 4.527 0.000 0.000 0.300 921 F C 1.576 177.276 175.800 -0.165 0.000 1.132 921 F CA 0.478 58.362 58.000 -0.193 0.000 1.404 921 F CB 0.203 38.994 39.000 -0.348 0.000 1.114 921 F HN 0.401 nan 8.300 nan 0.000 0.584 922 G N 1.255 109.988 108.800 -0.111 0.000 2.645 922 G HA2 -0.346 3.614 3.960 0.000 0.000 0.239 922 G HA3 -0.346 3.614 3.960 0.000 0.000 0.239 922 G C -0.357 174.507 174.900 -0.061 0.000 1.331 922 G CA -0.351 44.696 45.100 -0.088 0.000 0.890 922 G HN 0.625 nan 8.290 nan 0.000 0.572 923 N N -0.156 118.524 118.700 -0.033 0.000 2.492 923 N HA 0.348 5.088 4.740 0.000 0.000 0.260 923 N C 1.343 176.850 175.510 -0.005 0.000 1.215 923 N CA 0.186 53.218 53.050 -0.030 0.000 0.923 923 N CB 1.028 39.502 38.487 -0.021 0.000 1.092 923 N HN 0.919 nan 8.380 nan 0.000 0.448 924 L N 2.091 123.288 121.223 -0.044 0.000 2.127 924 L HA -0.145 4.195 4.340 0.000 0.000 0.211 924 L C 2.294 179.180 176.870 0.026 0.000 1.089 924 L CA 1.625 56.438 54.840 -0.046 0.000 0.757 924 L CB -1.139 40.841 42.059 -0.132 0.000 0.899 924 L HN 0.899 nan 8.230 nan 0.000 0.434 925 S N -1.727 113.988 115.700 0.025 0.000 2.343 925 S HA -0.208 4.262 4.470 0.000 0.000 0.219 925 S C 1.951 176.568 174.600 0.028 0.000 1.033 925 S CA 1.983 60.205 58.200 0.038 0.000 1.014 925 S CB -0.437 62.801 63.200 0.063 0.000 0.915 925 S HN 0.618 nan 8.310 nan 0.000 0.435 926 T N 0.624 115.203 114.554 0.041 0.000 2.720 926 T HA -0.113 4.237 4.350 0.000 0.000 0.268 926 T C 1.498 176.218 174.700 0.034 0.000 1.037 926 T CA 1.686 63.807 62.100 0.035 0.000 1.144 926 T CB -0.621 68.274 68.868 0.046 0.000 0.864 926 T HN 0.590 nan 8.240 nan 0.000 0.444 927 Y N 1.785 122.057 120.300 -0.047 0.000 2.114 927 Y HA -0.086 4.464 4.550 0.000 0.000 0.284 927 Y C 2.051 177.895 175.900 -0.093 0.000 1.143 927 Y CA 1.117 59.181 58.100 -0.060 0.000 1.135 927 Y CB -0.588 37.822 38.460 -0.084 0.000 0.980 927 Y HN 0.113 nan 8.280 nan 0.000 0.499 928 L N -0.287 120.861 121.223 -0.125 0.000 2.042 928 L HA -0.256 4.085 4.340 0.000 0.000 0.210 928 L C 2.720 179.420 176.870 -0.283 0.000 1.076 928 L CA 1.647 56.344 54.840 -0.238 0.000 0.749 928 L CB -0.569 41.408 42.059 -0.136 0.000 0.893 928 L HN 0.145 nan 8.230 nan 0.000 0.432 929 R N 0.038 120.430 120.500 -0.181 0.000 2.105 929 R HA -0.163 4.177 4.340 0.000 0.000 0.239 929 R C 2.354 178.544 176.300 -0.183 0.000 1.135 929 R CA 1.707 57.716 56.100 -0.152 0.000 0.967 929 R CB -0.203 30.052 30.300 -0.075 0.000 0.861 929 R HN 0.438 nan 8.270 nan 0.000 0.442 930 S N -0.250 115.319 115.700 -0.219 0.000 2.660 930 S HA 0.057 4.528 4.470 0.000 0.000 0.223 930 S C 0.952 175.376 174.600 -0.295 0.000 0.963 930 S CA 0.391 58.460 58.200 -0.217 0.000 0.932 930 S CB 0.320 63.411 63.200 -0.181 0.000 0.775 930 S HN 0.102 nan 8.310 nan 0.000 0.531 931 K N 0.720 120.903 120.400 -0.362 0.000 2.438 931 K HA 0.316 4.637 4.320 0.000 0.000 0.206 931 K C 1.379 177.799 176.600 -0.299 0.000 1.081 931 K CA -0.199 55.868 56.287 -0.365 0.000 1.053 931 K CB 0.077 32.289 32.500 -0.479 0.000 0.908 931 K HN 0.344 nan 8.250 nan 0.000 0.556 932 R N 1.025 121.361 120.500 -0.273 0.000 2.139 932 R HA -0.081 4.260 4.340 0.000 0.000 0.243 932 R C 1.054 177.263 176.300 -0.151 0.000 1.145 932 R CA 1.418 57.372 56.100 -0.243 0.000 0.976 932 R CB -0.199 30.000 30.300 -0.168 0.000 0.866 932 R HN 0.299 nan 8.270 nan 0.000 0.449 933 N N 0.288 118.898 118.700 -0.151 0.000 2.383 933 N HA -0.019 4.721 4.740 0.000 0.000 0.192 933 N C -0.415 174.960 175.510 -0.225 0.000 1.141 933 N CA 0.094 53.065 53.050 -0.131 0.000 0.851 933 N CB 0.467 38.894 38.487 -0.100 0.000 0.976 933 N HN 0.221 nan 8.380 nan 0.000 0.465 934 E N 0.587 120.601 120.200 -0.310 0.000 4.170 934 E HA 0.123 4.473 4.350 0.000 0.000 0.215 934 E C -1.517 174.726 176.600 -0.594 0.000 1.119 934 E CA -0.275 55.765 56.400 -0.599 0.000 1.396 934 E CB 0.541 29.955 29.700 -0.478 0.000 1.182 934 E HN 0.147 nan 8.360 nan 0.000 0.438 935 F N 1.530 121.138 119.950 -0.570 0.000 2.540 935 F HA 0.562 5.089 4.527 0.000 0.000 0.317 935 F C -1.047 174.578 175.800 -0.292 0.000 1.104 935 F CA -0.974 56.770 58.000 -0.425 0.000 0.913 935 F CB 1.263 40.033 39.000 -0.383 0.000 1.170 935 F HN -0.123 nan 8.300 nan 0.000 0.450 936 V N 3.483 122.787 119.914 -1.015 0.000 2.841 936 V HA 0.520 4.640 4.120 0.000 0.000 0.310 936 V C -2.809 172.432 176.094 -1.423 0.000 1.090 936 V CA -1.970 59.769 62.300 -0.935 0.000 0.930 936 V CB 1.821 33.356 31.823 -0.479 0.000 1.014 936 V HN 0.585 nan 8.190 nan 0.000 0.425 937 P HA 0.039 nan 4.420 nan 0.000 0.219 937 P C -0.225 176.805 177.300 -0.450 0.000 1.150 937 P CA 1.484 64.194 63.100 -0.649 0.000 0.814 937 P CB -0.044 31.537 31.700 -0.199 0.000 0.787 938 Y N -0.885 119.347 120.300 -0.113 0.000 3.042 938 Y HA 0.736 5.286 4.550 0.000 0.000 0.339 938 Y C 0.437 176.300 175.900 -0.062 0.000 1.299 938 Y CA -1.555 56.509 58.100 -0.061 0.000 1.059 938 Y CB 0.098 38.536 38.460 -0.036 0.000 1.361 938 Y HN -0.282 nan 8.280 nan 0.000 0.755 997 K N 2.256 122.692 120.400 0.061 0.000 2.172 997 K HA 0.230 4.550 4.320 0.000 0.000 0.276 997 K C -0.811 175.836 176.600 0.079 0.000 1.013 997 K CA -0.341 55.976 56.287 0.051 0.000 0.913 997 K CB 0.489 33.050 32.500 0.101 0.000 1.055 997 K HN 0.093 nan 8.250 nan 0.000 0.461 998 D N 4.907 125.377 120.400 0.117 0.000 2.600 998 D HA -0.008 4.632 4.640 0.000 0.000 0.226 998 D C -0.512 175.894 176.300 0.177 0.000 1.119 998 D CA 0.309 54.377 54.000 0.115 0.000 1.051 998 D CB -0.139 40.685 40.800 0.040 0.000 1.106 998 D HN 0.120 nan 8.370 nan 0.000 0.491 999 F N 1.028 120.896 119.950 -0.135 0.000 2.396 999 F HA 0.249 4.777 4.527 0.000 0.000 0.343 999 F C 0.871 176.435 175.800 -0.393 0.000 1.104 999 F CA -0.771 57.105 58.000 -0.206 0.000 1.161 999 F CB 0.938 39.831 39.000 -0.178 0.000 1.146 999 F HN 0.038 nan 8.300 nan 0.000 0.522 1000 L N 2.739 123.776 121.223 -0.310 0.000 2.395 1000 L HA 0.499 4.839 4.340 0.000 0.000 0.269 1000 L C 0.241 176.843 176.870 -0.447 0.000 1.133 1000 L CA -0.228 54.356 54.840 -0.427 0.000 0.812 1000 L CB 1.427 43.430 42.059 -0.093 0.000 1.125 1000 L HN 0.793 nan 8.230 nan 0.000 0.452 1001 T N -1.003 113.334 114.554 -0.362 0.000 2.843 1001 T HA 0.318 4.669 4.350 0.000 0.000 0.302 1001 T C 0.950 175.643 174.700 -0.012 0.000 1.232 1001 T CA -0.887 61.013 62.100 -0.333 0.000 1.009 1001 T CB 1.060 69.866 68.868 -0.104 0.000 1.254 1001 T HN 0.419 nan 8.240 nan 0.000 0.504 1002 L N 0.477 121.684 121.223 -0.027 0.000 2.089 1002 L HA -0.137 4.203 4.340 0.000 0.000 0.213 1002 L C 2.903 179.839 176.870 0.110 0.000 1.079 1002 L CA 2.037 56.977 54.840 0.167 0.000 0.758 1002 L CB -0.420 41.733 42.059 0.156 0.000 0.891 1002 L HN 0.903 nan 8.230 nan 0.000 0.433 1003 E N -0.672 119.556 120.200 0.046 0.000 2.077 1003 E HA -0.252 4.099 4.350 0.000 0.000 0.193 1003 E C 2.040 178.562 176.600 -0.130 0.000 0.989 1003 E CA 1.414 57.795 56.400 -0.032 0.000 0.800 1003 E CB 0.051 29.706 29.700 -0.074 0.000 0.746 1003 E HN 0.545 nan 8.360 nan 0.000 0.452 1004 H N 0.532 119.461 119.070 -0.234 0.000 2.267 1004 H HA -0.144 4.413 4.556 0.001 0.000 0.297 1004 H C 2.187 177.092 175.328 -0.706 0.000 1.080 1004 H CA 1.826 57.558 56.048 -0.527 0.000 1.278 1004 H CB -0.373 29.124 29.762 -0.440 0.000 1.365 1004 H HN 0.145 nan 8.280 nan 0.000 0.489 1005 L N -0.171 120.911 121.223 -0.235 0.000 2.043 1005 L HA -0.208 4.132 4.340 0.000 0.000 0.212 1005 L C 2.286 179.092 176.870 -0.107 0.000 1.075 1005 L CA 1.373 56.035 54.840 -0.296 0.000 0.752 1005 L CB -0.558 41.167 42.059 -0.557 0.000 0.891 1005 L HN 0.291 nan 8.230 nan 0.000 0.432 1006 I N -1.023 119.601 120.570 0.090 0.000 2.353 1006 I HA -0.304 3.866 4.170 0.000 0.000 0.248 1006 I C 2.839 179.045 176.117 0.148 0.000 1.119 1006 I CA 0.909 62.344 61.300 0.225 0.000 1.417 1006 I CB -0.354 37.740 38.000 0.157 0.000 1.078 1006 I HN 0.433 nan 8.210 nan 0.000 0.421 1007 C N 0.568 119.866 119.300 -0.003 0.000 2.429 1007 C HA -0.218 4.242 4.460 0.000 0.000 0.277 1007 C C 2.886 177.991 174.990 0.192 0.000 1.262 1007 C CA 0.746 59.792 59.018 0.047 0.000 1.733 1007 C CB -0.911 26.744 27.740 -0.142 0.000 2.010 1007 C HN 0.438 nan 8.230 nan 0.000 0.483 1008 Y N 1.657 122.028 120.300 0.117 0.000 2.097 1008 Y HA -0.131 4.419 4.550 0.000 0.000 0.282 1008 Y C 2.938 178.933 175.900 0.158 0.000 1.152 1008 Y CA 1.715 59.872 58.100 0.095 0.000 1.136 1008 Y CB -1.384 37.094 38.460 0.031 0.000 0.975 1008 Y HN 0.310 nan 8.280 nan 0.000 0.498 1009 S N 0.185 116.101 115.700 0.361 0.000 2.359 1009 S HA -0.247 4.223 4.470 0.000 0.000 0.223 1009 S C 1.888 176.775 174.600 0.479 0.000 1.039 1009 S CA 1.611 60.052 58.200 0.401 0.000 1.042 1009 S CB -0.946 62.510 63.200 0.427 0.000 0.915 1009 S HN 0.438 nan 8.310 nan 0.000 0.439 1010 F N 2.375 122.473 119.950 0.246 0.000 2.069 1010 F HA -0.197 4.330 4.527 0.000 0.000 0.298 1010 F C 2.434 178.335 175.800 0.168 0.000 1.113 1010 F CA 1.734 59.846 58.000 0.186 0.000 1.214 1010 F CB -0.820 38.247 39.000 0.112 0.000 0.978 1010 F HN 0.218 nan 8.300 nan 0.000 0.474 1011 Q N -0.461 119.396 119.800 0.094 0.000 2.084 1011 Q HA -0.174 4.167 4.340 0.000 0.000 0.202 1011 Q C 2.279 178.268 176.000 -0.018 0.000 0.978 1011 Q CA 1.956 57.741 55.803 -0.030 0.000 0.844 1011 Q CB -0.522 28.277 28.738 0.101 0.000 0.898 1011 Q HN 0.359 nan 8.270 nan 0.000 0.426 1012 V N 0.865 120.851 119.914 0.120 0.000 2.515 1012 V HA -0.231 3.889 4.120 0.000 0.000 0.250 1012 V C 2.199 178.326 176.094 0.056 0.000 1.058 1012 V CA 1.576 63.963 62.300 0.145 0.000 1.064 1012 V CB -0.861 31.153 31.823 0.319 0.000 0.675 1012 V HN 0.367 nan 8.190 nan 0.000 0.461 1013 A N -0.050 122.809 122.820 0.063 0.000 1.898 1013 A HA -0.201 4.119 4.320 0.000 0.000 0.216 1013 A C 2.316 179.746 177.584 -0.257 0.000 1.181 1013 A CA 1.760 53.697 52.037 -0.166 0.000 0.620 1013 A CB -0.349 18.642 19.000 -0.016 0.000 0.819 1013 A HN 0.524 nan 8.150 nan 0.000 0.442 1014 K N -0.753 119.478 120.400 -0.281 0.000 2.057 1014 K HA -0.059 4.262 4.320 0.000 0.000 0.206 1014 K C 2.154 178.555 176.600 -0.332 0.000 1.050 1014 K CA 0.968 57.094 56.287 -0.268 0.000 0.935 1014 K CB -0.422 31.913 32.500 -0.275 0.000 0.715 1014 K HN 0.453 nan 8.250 nan 0.000 0.439 1015 G N 1.368 109.952 108.800 -0.360 0.000 2.446 1015 G HA2 -0.245 3.716 3.960 0.000 0.000 0.217 1015 G HA3 -0.245 3.716 3.960 0.000 0.000 0.217 1015 G C 1.463 176.134 174.900 -0.381 0.000 1.168 1015 G CA 0.685 45.512 45.100 -0.455 0.000 0.771 1015 G HN 0.063 nan 8.290 nan 0.000 0.551 1016 M N 0.498 119.810 119.600 -0.480 0.000 2.175 1016 M HA 0.024 4.504 4.480 0.000 0.000 0.264 1016 M C 2.255 178.188 176.300 -0.610 0.000 1.063 1016 M CA 1.068 55.906 55.300 -0.771 0.000 1.119 1016 M CB -1.012 30.557 32.600 -1.719 0.000 1.377 1016 M HN 0.499 nan 8.290 nan 0.000 0.415 1017 E N -0.275 119.686 120.200 -0.399 0.000 2.110 1017 E HA -0.238 4.112 4.350 0.000 0.000 0.193 1017 E C 1.986 178.516 176.600 -0.117 0.000 0.988 1017 E CA 1.169 57.491 56.400 -0.129 0.000 0.804 1017 E CB -0.185 29.487 29.700 -0.047 0.000 0.745 1017 E HN 0.363 nan 8.360 nan 0.000 0.458 1018 F N 1.273 121.033 119.950 -0.316 0.000 2.075 1018 F HA -0.153 4.374 4.527 0.000 0.000 0.297 1018 F C 1.947 177.592 175.800 -0.259 0.000 1.113 1018 F CA 1.499 59.322 58.000 -0.296 0.000 1.218 1018 F CB -0.309 38.357 39.000 -0.557 0.000 0.984 1018 F HN -0.009 nan 8.300 nan 0.000 0.472 1019 L N -0.071 120.961 121.223 -0.317 0.000 2.083 1019 L HA -0.196 4.144 4.340 0.000 0.000 0.209 1019 L C 2.758 179.449 176.870 -0.297 0.000 1.083 1019 L CA 1.087 55.686 54.840 -0.401 0.000 0.752 1019 L CB -1.193 40.621 42.059 -0.408 0.000 0.899 1019 L HN 0.310 nan 8.230 nan 0.000 0.433 1020 A N 0.128 122.825 122.820 -0.205 0.000 1.873 1020 A HA -0.201 4.120 4.320 0.000 0.000 0.215 1020 A C 2.389 179.914 177.584 -0.100 0.000 1.186 1020 A CA 1.686 53.679 52.037 -0.073 0.000 0.616 1020 A CB -0.746 18.292 19.000 0.063 0.000 0.823 1020 A HN 0.483 nan 8.150 nan 0.000 0.442 1021 S N -0.906 114.702 115.700 -0.152 0.000 2.641 1021 S HA -0.020 4.450 4.470 0.000 0.000 0.239 1021 S C 1.103 175.590 174.600 -0.189 0.000 0.972 1021 S CA 0.911 59.023 58.200 -0.146 0.000 0.954 1021 S CB -0.350 62.761 63.200 -0.149 0.000 0.767 1021 S HN 0.552 nan 8.310 nan 0.000 0.539 1022 R N 0.270 120.641 120.500 -0.216 0.000 2.616 1022 R HA 0.300 4.640 4.340 0.000 0.000 0.427 1022 R C -0.416 175.848 176.300 -0.059 0.000 1.030 1022 R CA -0.299 55.703 56.100 -0.164 0.000 1.133 1022 R CB 0.167 30.297 30.300 -0.284 0.000 1.444 1022 R HN 0.301 nan 8.270 nan 0.000 0.578 1023 K N -0.059 120.308 120.400 -0.055 0.000 3.071 1023 K HA -0.209 4.111 4.320 0.000 0.000 0.265 1023 K C -0.743 175.843 176.600 -0.024 0.000 1.060 1023 K CA 0.620 56.895 56.287 -0.021 0.000 0.767 1023 K CB -1.783 30.715 32.500 -0.004 0.000 1.241 1023 K HN 0.263 nan 8.250 nan 0.000 0.486 1024 C N 1.079 120.346 119.300 -0.055 0.000 2.322 1024 C HA 0.607 5.067 4.460 0.000 0.000 0.324 1024 C C 0.146 175.126 174.990 -0.017 0.000 1.284 1024 C CA -0.865 58.120 59.018 -0.055 0.000 1.606 1024 C CB 0.053 27.712 27.740 -0.136 0.000 2.251 1024 C HN 0.353 nan 8.230 nan 0.000 0.502 1025 I N 6.428 127.027 120.570 0.049 0.000 2.377 1025 I HA 0.241 4.411 4.170 0.000 0.000 0.293 1025 I C 1.288 177.515 176.117 0.183 0.000 0.987 1025 I CA -0.456 60.926 61.300 0.135 0.000 1.185 1025 I CB 1.266 39.364 38.000 0.164 0.000 1.341 1025 I HN 0.792 nan 8.210 nan 0.000 0.455 1026 H N 6.999 126.163 119.070 0.157 0.000 2.299 1026 H HA -0.018 4.539 4.556 0.000 0.000 0.302 1026 H C 1.050 176.506 175.328 0.214 0.000 1.078 1026 H CA 1.982 58.155 56.048 0.207 0.000 1.323 1026 H CB 0.443 30.323 29.762 0.197 0.000 1.381 1026 H HN 0.622 nan 8.280 nan 0.000 0.498 1027 R N -0.994 119.806 120.500 0.500 0.000 3.785 1027 R HA -0.186 4.154 4.340 0.000 0.000 0.476 1027 R C -0.410 176.155 176.300 0.441 0.000 0.905 1027 R CA 1.251 57.646 56.100 0.492 0.000 1.412 1027 R CB -1.638 28.794 30.300 0.219 0.000 2.077 1027 R HN 0.375 nan 8.270 nan 0.000 0.504 1028 D N 0.023 120.677 120.400 0.423 0.000 3.404 1028 D HA 0.120 4.760 4.640 0.000 0.000 0.329 1028 D C -1.246 174.916 176.300 -0.230 0.000 1.421 1028 D CA -0.416 53.682 54.000 0.163 0.000 0.742 1028 D CB 0.351 41.257 40.800 0.177 0.000 1.290 1028 D HN 0.062 nan 8.370 nan 0.000 0.600 1029 L N 1.720 122.725 121.223 -0.363 0.000 2.485 1029 L HA 0.659 4.999 4.340 0.000 0.000 0.279 1029 L C -0.443 176.352 176.870 -0.124 0.000 1.124 1029 L CA 0.368 54.930 54.840 -0.464 0.000 0.888 1029 L CB -0.086 41.913 42.059 -0.100 0.000 1.217 1029 L HN 0.251 nan 8.230 nan 0.000 0.464 1030 A N 3.945 126.636 122.820 -0.215 0.000 2.599 1030 A HA 0.742 5.063 4.320 0.000 0.000 0.290 1030 A C 0.702 178.239 177.584 -0.078 0.000 1.101 1030 A CA -0.168 51.743 52.037 -0.210 0.000 0.674 1030 A CB 0.543 18.960 19.000 -0.971 0.000 1.277 1030 A HN 0.897 nan 8.150 nan 0.000 0.419 1031 A N 0.525 123.374 122.820 0.048 0.000 1.948 1031 A HA -0.193 4.127 4.320 0.000 0.000 0.220 1031 A C 1.937 179.509 177.584 -0.020 0.000 1.177 1031 A CA 2.145 54.209 52.037 0.045 0.000 0.636 1031 A CB -0.680 18.390 19.000 0.117 0.000 0.815 1031 A HN 0.995 nan 8.150 nan 0.000 0.449 1032 R N -0.941 119.515 120.500 -0.074 0.000 2.237 1032 R HA -0.007 4.334 4.340 0.000 0.000 0.219 1032 R C 0.340 176.603 176.300 -0.062 0.000 1.080 1032 R CA 1.385 57.440 56.100 -0.074 0.000 0.995 1032 R CB -0.440 29.791 30.300 -0.115 0.000 0.875 1032 R HN 0.362 nan 8.270 nan 0.000 0.462 1033 N N 0.624 119.290 118.700 -0.057 0.000 2.235 1033 N HA 0.157 4.898 4.740 0.000 0.000 0.209 1033 N C -0.588 174.947 175.510 0.043 0.000 1.122 1033 N CA 0.142 53.199 53.050 0.011 0.000 0.845 1033 N CB 0.700 39.231 38.487 0.074 0.000 1.004 1033 N HN 0.139 nan 8.380 nan 0.000 0.499 1034 I N 2.133 122.704 120.570 0.001 0.000 2.355 1034 I HA 0.325 4.495 4.170 0.000 0.000 0.288 1034 I C 0.065 176.150 176.117 -0.054 0.000 0.999 1034 I CA -0.452 60.843 61.300 -0.007 0.000 1.163 1034 I CB 1.225 39.214 38.000 -0.020 0.000 1.316 1034 I HN -0.240 nan 8.210 nan 0.000 0.454 1035 L N 6.164 127.351 121.223 -0.060 0.000 2.322 1035 L HA 0.497 4.837 4.340 0.000 0.000 0.279 1035 L C -0.417 176.376 176.870 -0.129 0.000 1.036 1035 L CA -0.956 53.826 54.840 -0.098 0.000 0.807 1035 L CB 1.971 43.970 42.059 -0.100 0.000 1.226 1035 L HN 0.335 nan 8.230 nan 0.000 0.433 1036 L N 1.885 123.013 121.223 -0.158 0.000 2.287 1036 L HA 0.476 4.817 4.340 0.000 0.000 0.287 1036 L C -0.029 176.830 176.870 -0.018 0.000 1.022 1036 L CA 0.510 55.242 54.840 -0.179 0.000 0.814 1036 L CB 1.511 43.329 42.059 -0.401 0.000 1.217 1036 L HN 0.567 nan 8.230 nan 0.000 0.420 1037 S N 2.459 118.168 115.700 0.015 0.000 2.745 1037 S HA 0.493 4.963 4.470 0.000 0.000 0.292 1037 S C -0.503 174.236 174.600 0.231 0.000 1.127 1037 S CA -0.789 57.461 58.200 0.083 0.000 1.007 1037 S CB 0.866 64.077 63.200 0.019 0.000 1.165 1037 S HN 0.589 nan 8.310 nan 0.000 0.544 1038 E N 1.496 121.818 120.200 0.204 0.000 2.418 1038 E HA 0.060 4.410 4.350 0.000 0.000 0.261 1038 E C -0.327 176.351 176.600 0.130 0.000 1.070 1038 E CA 0.288 56.836 56.400 0.247 0.000 0.931 1038 E CB 0.223 30.013 29.700 0.151 0.000 0.954 1038 E HN 0.485 nan 8.360 nan 0.000 0.439 1039 K N 1.802 122.264 120.400 0.104 0.000 3.125 1039 K HA -0.258 4.062 4.320 0.000 0.000 0.268 1039 K C -0.558 176.074 176.600 0.054 0.000 1.078 1039 K CA 0.803 57.126 56.287 0.060 0.000 0.775 1039 K CB -1.696 30.835 32.500 0.051 0.000 1.253 1039 K HN 0.738 nan 8.250 nan 0.000 0.486 1040 N N -1.412 117.319 118.700 0.052 0.000 2.696 1040 N HA -0.198 4.542 4.740 0.000 0.000 0.249 1040 N C -0.591 175.012 175.510 0.155 0.000 1.090 1040 N CA 1.034 54.164 53.050 0.134 0.000 0.716 1040 N CB -0.480 38.100 38.487 0.155 0.000 1.020 1040 N HN 0.151 nan 8.380 nan 0.000 0.548 1041 V N 0.970 120.930 119.914 0.077 0.000 2.407 1041 V HA 0.446 4.566 4.120 0.000 0.000 0.278 1041 V C 0.701 176.807 176.094 0.020 0.000 1.037 1041 V CA -0.749 61.589 62.300 0.064 0.000 0.900 1041 V CB 1.349 33.198 31.823 0.043 0.000 0.983 1041 V HN 0.143 nan 8.190 nan 0.000 0.459 1042 V N 3.197 123.126 119.914 0.025 0.000 2.713 1042 V HA 0.757 4.877 4.120 0.000 0.000 0.307 1042 V C -0.449 175.640 176.094 -0.008 0.000 1.052 1042 V CA -0.921 61.356 62.300 -0.037 0.000 0.967 1042 V CB 1.659 33.443 31.823 -0.065 0.000 1.019 1042 V HN 0.843 nan 8.190 nan 0.000 0.459 1043 K N 3.364 123.753 120.400 -0.018 0.000 2.468 1043 K HA 0.648 4.969 4.320 0.000 0.000 0.252 1043 K C -1.230 175.394 176.600 0.041 0.000 0.932 1043 K CA -0.636 55.656 56.287 0.009 0.000 0.794 1043 K CB 2.701 35.203 32.500 0.004 0.000 1.241 1043 K HN 0.670 nan 8.250 nan 0.000 0.428 1044 I N 2.273 122.893 120.570 0.083 0.000 2.581 1044 I HA 0.298 4.468 4.170 0.000 0.000 0.288 1044 I C 0.425 176.695 176.117 0.256 0.000 1.047 1044 I CA -0.367 61.042 61.300 0.183 0.000 1.374 1044 I CB 0.730 38.848 38.000 0.195 0.000 1.423 1044 I HN 0.787 nan 8.210 nan 0.000 0.549 1045 C N 1.735 121.192 119.300 0.262 0.000 3.336 1045 C HA 0.448 4.908 4.460 0.000 0.000 0.339 1045 C C -0.706 174.238 174.990 -0.076 0.000 1.468 1045 C CA -0.842 58.206 59.018 0.050 0.000 1.287 1045 C CB 1.642 29.366 27.740 -0.027 0.000 1.682 1045 C HN 0.894 nan 8.230 nan 0.000 0.451 1046 D N 0.899 121.074 120.400 -0.376 0.000 2.686 1046 D HA -0.140 4.500 4.640 0.000 0.000 0.235 1046 D C -0.477 175.575 176.300 -0.413 0.000 1.160 1046 D CA 1.805 55.602 54.000 -0.339 0.000 0.645 1046 D CB -1.143 39.596 40.800 -0.102 0.000 1.039 1046 D HN 0.767 nan 8.370 nan 0.000 0.423 1047 F N -2.292 117.382 119.950 -0.460 0.000 2.470 1047 F HA 0.648 5.176 4.527 0.001 0.000 0.329 1047 F C 1.369 176.986 175.800 -0.306 0.000 1.072 1047 F CA -0.985 56.565 58.000 -0.751 0.000 0.989 1047 F CB 1.170 39.659 39.000 -0.851 0.000 1.193 1047 F HN 0.016 nan 8.300 nan 0.000 0.481 1048 G N 1.696 110.521 108.800 0.042 0.000 2.246 1048 G HA2 -0.206 3.754 3.960 0.000 0.000 0.273 1048 G HA3 -0.206 3.754 3.960 0.000 0.000 0.273 1048 G C -0.719 174.149 174.900 -0.054 0.000 1.055 1048 G CA 0.292 45.413 45.100 0.036 0.000 0.851 1048 G HN 0.739 nan 8.290 nan 0.000 0.500 1068 P HA 0.008 nan 4.420 nan 0.000 0.228 1068 P C 1.518 179.047 177.300 0.381 0.000 1.151 1068 P CA 0.757 64.046 63.100 0.316 0.000 0.770 1068 P CB 0.312 32.106 31.700 0.156 0.000 0.786 1069 L N -0.556 120.809 121.223 0.236 0.000 2.187 1069 L HA -0.194 4.147 4.340 0.000 0.000 0.213 1069 L C 2.039 179.055 176.870 0.244 0.000 1.100 1069 L CA 1.455 56.397 54.840 0.171 0.000 0.765 1069 L CB -0.701 41.413 42.059 0.092 0.000 0.904 1069 L HN 0.045 nan 8.230 nan 0.000 0.437 1070 K N -0.979 119.575 120.400 0.255 0.000 2.362 1070 K HA -0.153 4.168 4.320 0.000 0.000 0.200 1070 K C 1.648 178.292 176.600 0.074 0.000 1.046 1070 K CA 1.046 57.401 56.287 0.114 0.000 0.952 1070 K CB -0.016 32.320 32.500 -0.272 0.000 0.753 1070 K HN 0.459 nan 8.250 nan 0.000 0.466 1071 W N 0.301 121.759 121.300 0.264 0.000 3.058 1071 W HA 0.241 4.901 4.660 0.000 0.000 0.306 1071 W C 0.301 177.013 176.519 0.321 0.000 1.188 1071 W CA -0.393 57.141 57.345 0.315 0.000 1.651 1071 W CB 0.275 29.870 29.460 0.226 0.000 1.051 1071 W HN -0.022 nan 8.180 nan 0.000 0.592 1072 M N 0.886 120.681 119.600 0.324 0.000 2.217 1072 M HA 0.336 4.817 4.480 0.000 0.000 0.354 1072 M C 0.628 176.686 176.300 -0.405 0.000 1.225 1072 M CA -0.087 55.223 55.300 0.017 0.000 1.137 1072 M CB 0.944 33.503 32.600 -0.068 0.000 1.576 1072 M HN -0.274 nan 8.290 nan 0.000 0.461 1073 A N 4.480 126.926 122.820 -0.622 0.000 2.366 1073 A HA 0.317 4.638 4.320 0.000 0.000 0.249 1073 A C -1.814 175.275 177.584 -0.826 0.000 1.084 1073 A CA -1.302 50.005 52.037 -1.215 0.000 0.794 1073 A CB -0.310 18.360 19.000 -0.549 0.000 1.034 1073 A HN 0.610 nan 8.150 nan 0.000 0.491 1074 P HA -0.254 nan 4.420 nan 0.000 0.215 1074 P C 1.412 178.652 177.300 -0.101 0.000 1.163 1074 P CA 1.918 64.814 63.100 -0.340 0.000 0.894 1074 P CB 0.043 31.606 31.700 -0.227 0.000 0.791 1075 E N -0.969 119.152 120.200 -0.131 0.000 2.160 1075 E HA -0.165 4.186 4.350 0.000 0.000 0.195 1075 E C 1.514 178.040 176.600 -0.122 0.000 0.991 1075 E CA 1.771 58.137 56.400 -0.057 0.000 0.810 1075 E CB -1.782 27.882 29.700 -0.059 0.000 0.742 1075 E HN 0.196 nan 8.360 nan 0.000 0.466 1076 T N 1.801 116.202 114.554 -0.254 0.000 2.777 1076 T HA -0.001 4.350 4.350 0.000 0.000 0.266 1076 T C 2.122 176.643 174.700 -0.298 0.000 1.040 1076 T CA 1.256 63.144 62.100 -0.353 0.000 1.141 1076 T CB -0.155 68.390 68.868 -0.538 0.000 0.868 1076 T HN 0.141 nan 8.240 nan 0.000 0.444 1077 I N 0.091 120.440 120.570 -0.368 0.000 2.133 1077 I HA -0.104 4.066 4.170 0.000 0.000 0.238 1077 I C 1.967 177.800 176.117 -0.474 0.000 1.074 1077 I CA 1.540 62.550 61.300 -0.483 0.000 1.342 1077 I CB -0.328 37.201 38.000 -0.785 0.000 1.053 1077 I HN 0.171 nan 8.210 nan 0.000 0.404 1078 F N 0.515 120.390 119.950 -0.125 0.000 2.293 1078 F HA -0.128 4.400 4.527 0.001 0.000 0.297 1078 F C 2.026 177.787 175.800 -0.065 0.000 1.089 1078 F CA 1.013 58.958 58.000 -0.091 0.000 1.377 1078 F CB -0.355 38.582 39.000 -0.104 0.000 1.051 1078 F HN 0.107 nan 8.300 nan 0.000 0.511 1079 D N -0.740 119.704 120.400 0.072 0.000 2.423 1079 D HA 0.108 4.749 4.640 0.000 0.000 0.208 1079 D C 0.657 176.971 176.300 0.023 0.000 1.068 1079 D CA 0.175 54.202 54.000 0.044 0.000 0.860 1079 D CB 0.213 41.034 40.800 0.036 0.000 0.992 1079 D HN 0.133 nan 8.370 nan 0.000 0.504 1080 R N -0.140 120.353 120.500 -0.012 0.000 3.774 1080 R HA -0.106 4.234 4.340 0.000 0.000 0.320 1080 R C -0.611 175.752 176.300 0.106 0.000 1.175 1080 R CA 0.009 56.136 56.100 0.045 0.000 0.849 1080 R CB -2.290 28.063 30.300 0.089 0.000 1.365 1080 R HN 0.032 nan 8.270 nan 0.000 0.502 1081 V N 1.824 121.737 119.914 -0.002 0.000 2.406 1081 V HA 0.243 4.363 4.120 0.000 0.000 0.272 1081 V C -0.090 175.980 176.094 -0.040 0.000 1.043 1081 V CA -0.005 62.320 62.300 0.042 0.000 0.915 1081 V CB 0.653 32.482 31.823 0.011 0.000 0.988 1081 V HN 0.057 nan 8.190 nan 0.000 0.466 1082 Y N 3.588 123.910 120.300 0.037 0.000 2.334 1082 Y HA 0.592 5.143 4.550 0.000 0.000 0.336 1082 Y C 0.722 176.661 175.900 0.066 0.000 0.960 1082 Y CA -0.567 57.569 58.100 0.060 0.000 1.164 1082 Y CB 1.854 40.355 38.460 0.068 0.000 1.155 1082 Y HN 0.761 nan 8.280 nan 0.000 0.478 1083 T N -1.352 113.305 114.554 0.172 0.000 2.831 1083 T HA 0.502 4.852 4.350 0.000 0.000 0.287 1083 T C 0.841 175.638 174.700 0.162 0.000 1.070 1083 T CA -0.788 61.396 62.100 0.140 0.000 1.010 1083 T CB 0.917 69.837 68.868 0.086 0.000 1.264 1083 T HN 0.465 nan 8.240 nan 0.000 0.532 1084 I N 0.457 121.112 120.570 0.140 0.000 2.394 1084 I HA -0.143 4.028 4.170 0.000 0.000 0.251 1084 I C 2.506 178.704 176.117 0.134 0.000 1.136 1084 I CA 1.119 62.526 61.300 0.179 0.000 1.425 1084 I CB -0.355 37.733 38.000 0.147 0.000 1.079 1084 I HN 0.612 nan 8.210 nan 0.000 0.425 1085 Q N 0.487 120.333 119.800 0.077 0.000 2.230 1085 Q HA -0.119 4.222 4.340 0.000 0.000 0.202 1085 Q C 2.358 178.430 176.000 0.120 0.000 0.963 1085 Q CA 1.669 57.499 55.803 0.045 0.000 0.866 1085 Q CB -0.276 28.481 28.738 0.032 0.000 0.931 1085 Q HN 0.562 nan 8.270 nan 0.000 0.452 1086 S N -0.268 115.513 115.700 0.135 0.000 2.489 1086 S HA -0.065 4.406 4.470 0.000 0.000 0.228 1086 S C 1.193 175.959 174.600 0.276 0.000 0.995 1086 S CA 0.769 59.060 58.200 0.153 0.000 0.934 1086 S CB 0.033 63.243 63.200 0.016 0.000 0.771 1086 S HN 0.164 nan 8.310 nan 0.000 0.522 1087 D N 1.449 122.031 120.400 0.303 0.000 2.234 1087 D HA 0.070 4.710 4.640 0.000 0.000 0.205 1087 D C 1.909 178.506 176.300 0.496 0.000 0.962 1087 D CA 0.519 54.778 54.000 0.433 0.000 0.855 1087 D CB -0.029 41.082 40.800 0.518 0.000 0.951 1087 D HN 0.311 nan 8.370 nan 0.000 0.500 1088 V N 0.840 120.894 119.914 0.233 0.000 2.548 1088 V HA -0.147 3.973 4.120 0.000 0.000 0.249 1088 V C 2.124 178.416 176.094 0.330 0.000 1.055 1088 V CA 0.900 63.222 62.300 0.038 0.000 1.065 1088 V CB -0.313 31.337 31.823 -0.289 0.000 0.681 1088 V HN 0.395 nan 8.190 nan 0.000 0.462 1089 W N 1.111 122.551 121.300 0.234 0.000 2.358 1089 W HA -0.172 4.488 4.660 0.000 0.000 0.303 1089 W C 2.368 179.165 176.519 0.464 0.000 1.208 1089 W CA 1.895 59.461 57.345 0.367 0.000 1.274 1089 W CB -0.507 29.123 29.460 0.283 0.000 1.138 1089 W HN 0.314 nan 8.180 nan 0.000 0.515 1090 S N 0.861 117.007 115.700 0.742 0.000 2.382 1090 S HA -0.222 4.248 4.470 0.000 0.000 0.228 1090 S C 1.538 176.479 174.600 0.567 0.000 1.027 1090 S CA 1.511 60.117 58.200 0.677 0.000 0.991 1090 S CB -1.012 62.529 63.200 0.569 0.000 0.823 1090 S HN 0.309 nan 8.310 nan 0.000 0.469 1091 F N 2.609 122.797 119.950 0.396 0.000 2.202 1091 F HA -0.031 4.497 4.527 0.001 0.000 0.301 1091 F C 2.164 178.110 175.800 0.243 0.000 1.082 1091 F CA 1.030 59.236 58.000 0.343 0.000 1.313 1091 F CB -0.814 38.430 39.000 0.406 0.000 1.024 1091 F HN 0.215 nan 8.300 nan 0.000 0.495 1092 G N -0.306 108.604 108.800 0.182 0.000 2.402 1092 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 1092 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 1092 G C 1.705 176.743 174.900 0.230 0.000 1.162 1092 G CA 1.097 46.107 45.100 -0.150 0.000 0.777 1092 G HN 0.305 nan 8.290 nan 0.000 0.539 1093 V N 0.868 121.081 119.914 0.499 0.000 2.490 1093 V HA -0.114 4.006 4.120 0.000 0.000 0.250 1093 V C 2.640 178.954 176.094 0.366 0.000 1.061 1093 V CA 1.476 63.983 62.300 0.344 0.000 1.064 1093 V CB -0.453 31.349 31.823 -0.036 0.000 0.670 1093 V HN 0.343 nan 8.190 nan 0.000 0.461 1094 L N -0.161 121.256 121.223 0.324 0.000 2.056 1094 L HA -0.094 4.247 4.340 0.000 0.000 0.207 1094 L C 2.193 179.133 176.870 0.117 0.000 1.078 1094 L CA 1.793 56.775 54.840 0.236 0.000 0.749 1094 L CB -0.566 41.545 42.059 0.087 0.000 0.901 1094 L HN 0.190 nan 8.230 nan 0.000 0.433 1095 L N -1.978 119.229 121.223 -0.026 0.000 2.042 1095 L HA -0.258 4.082 4.340 0.000 0.000 0.210 1095 L C 2.447 179.515 176.870 0.329 0.000 1.076 1095 L CA 1.888 56.781 54.840 0.089 0.000 0.749 1095 L CB -0.864 41.170 42.059 -0.042 0.000 0.893 1095 L HN 0.495 nan 8.230 nan 0.000 0.432 1096 W N 1.382 122.773 121.300 0.152 0.000 2.338 1096 W HA -0.207 4.454 4.660 0.000 0.000 0.304 1096 W C 2.479 179.093 176.519 0.158 0.000 1.212 1096 W CA 1.735 59.197 57.345 0.196 0.000 1.264 1096 W CB 0.014 29.607 29.460 0.221 0.000 1.142 1096 W HN 0.098 nan 8.180 nan 0.000 0.512 1097 E N -0.035 120.425 120.200 0.432 0.000 2.077 1097 E HA -0.256 4.094 4.350 0.000 0.000 0.193 1097 E C 2.108 178.726 176.600 0.030 0.000 0.989 1097 E CA 1.855 58.418 56.400 0.272 0.000 0.800 1097 E CB -0.487 29.425 29.700 0.353 0.000 0.746 1097 E HN 0.367 nan 8.360 nan 0.000 0.452 1098 I N 0.071 120.652 120.570 0.017 0.000 2.179 1098 I HA -0.241 3.929 4.170 0.000 0.000 0.242 1098 I C 1.538 177.427 176.117 -0.380 0.000 1.088 1098 I CA 1.149 62.346 61.300 -0.172 0.000 1.357 1098 I CB -0.139 37.730 38.000 -0.219 0.000 1.051 1098 I HN 0.042 nan 8.210 nan 0.000 0.409 1099 F N 0.475 120.350 119.950 -0.125 0.000 2.769 1099 F HA -0.004 4.524 4.527 0.001 0.000 0.304 1099 F C 2.089 177.754 175.800 -0.225 0.000 1.158 1099 F CA 0.296 58.204 58.000 -0.153 0.000 1.398 1099 F CB -0.259 38.677 39.000 -0.107 0.000 1.094 1099 F HN 0.072 nan 8.300 nan 0.000 0.553 1100 S N -1.192 114.355 115.700 -0.256 0.000 2.603 1100 S HA 0.206 4.676 4.470 0.000 0.000 0.232 1100 S C 0.588 175.080 174.600 -0.179 0.000 1.016 1100 S CA -0.232 57.773 58.200 -0.325 0.000 0.976 1100 S CB -0.369 62.327 63.200 -0.840 0.000 0.921 1100 S HN 0.239 nan 8.310 nan 0.000 0.516 1101 L N 1.429 122.473 121.223 -0.298 0.000 3.713 1101 L HA -0.211 4.130 4.340 0.000 0.000 0.499 1101 L C 1.068 177.811 176.870 -0.212 0.000 1.281 1101 L CA 0.383 54.990 54.840 -0.388 0.000 0.796 1101 L CB -1.880 39.755 42.059 -0.706 0.000 1.535 1101 L HN 0.795 nan 8.230 nan 0.000 0.851 1102 G N -1.006 107.722 108.800 -0.120 0.000 2.149 1102 G HA2 -0.053 3.908 3.960 0.000 0.000 0.235 1102 G HA3 -0.053 3.908 3.960 0.000 0.000 0.235 1102 G C 0.398 175.318 174.900 0.032 0.000 1.018 1102 G CA 0.273 45.356 45.100 -0.027 0.000 0.728 1102 G HN 1.309 nan 8.290 nan 0.000 0.508 1103 A N -0.464 122.379 122.820 0.039 0.000 2.257 1103 A HA 0.841 5.161 4.320 0.000 0.000 0.289 1103 A C 0.850 178.615 177.584 0.302 0.000 1.095 1103 A CA 0.723 52.837 52.037 0.129 0.000 0.836 1103 A CB 1.019 20.064 19.000 0.074 0.000 1.111 1103 A HN 1.475 nan 8.150 nan 0.000 0.497 1104 S N 1.486 117.355 115.700 0.281 0.000 2.475 1104 S HA 0.514 4.984 4.470 0.000 0.000 0.281 1104 S C -2.317 172.364 174.600 0.136 0.000 1.198 1104 S CA -1.598 56.745 58.200 0.238 0.000 1.063 1104 S CB 0.353 63.644 63.200 0.152 0.000 0.972 1104 S HN 0.546 nan 8.310 nan 0.000 0.486 1105 P HA 0.014 nan 4.420 nan 0.000 0.268 1105 P C -0.867 176.070 177.300 -0.606 0.000 1.208 1105 P CA 0.233 62.829 63.100 -0.840 0.000 0.777 1105 P CB -0.114 30.941 31.700 -1.075 0.000 0.875 1106 Y N -1.505 118.416 120.300 -0.632 0.000 3.001 1106 Y HA -0.161 4.389 4.550 0.000 0.000 0.187 1106 Y C -1.440 174.329 175.900 -0.218 0.000 1.462 1106 Y CA -0.194 57.684 58.100 -0.370 0.000 0.936 1106 Y CB -2.770 35.476 38.460 -0.357 0.000 1.337 1106 Y HN 0.414 nan 8.280 nan 0.000 0.428 1107 P HA 0.176 nan 4.420 nan 0.000 0.265 1107 P C 1.242 178.555 177.300 0.021 0.000 1.193 1107 P CA 1.499 64.614 63.100 0.025 0.000 0.765 1107 P CB 1.354 33.104 31.700 0.083 0.000 0.823 1108 G N 1.617 110.423 108.800 0.009 0.000 2.257 1108 G HA2 -0.250 3.710 3.960 0.000 0.000 0.267 1108 G HA3 -0.250 3.710 3.960 0.000 0.000 0.267 1108 G C 0.136 175.028 174.900 -0.015 0.000 0.984 1108 G CA 0.205 45.307 45.100 0.002 0.000 0.626 1108 G HN 0.563 nan 8.290 nan 0.000 0.540 1109 V N 1.275 121.171 119.914 -0.030 0.000 2.583 1109 V HA 0.430 4.551 4.120 0.000 0.000 0.287 1109 V C 0.828 176.835 176.094 -0.145 0.000 1.051 1109 V CA -0.129 62.132 62.300 -0.066 0.000 1.010 1109 V CB 1.649 33.434 31.823 -0.064 0.000 0.988 1109 V HN 0.421 nan 8.190 nan 0.000 0.478 1110 K N 4.374 124.703 120.400 -0.118 0.000 2.205 1110 K HA 0.377 4.698 4.320 0.000 0.000 0.279 1110 K C -0.563 175.904 176.600 -0.221 0.000 1.027 1110 K CA -0.719 55.489 56.287 -0.131 0.000 0.932 1110 K CB 0.741 33.205 32.500 -0.060 0.000 1.032 1110 K HN 0.463 nan 8.250 nan 0.000 0.466 1111 I N 6.036 126.448 120.570 -0.263 0.000 2.241 1111 I HA 0.090 4.261 4.170 0.000 0.000 0.294 1111 I C -0.134 175.935 176.117 -0.080 0.000 1.145 1111 I CA -0.130 60.974 61.300 -0.328 0.000 1.261 1111 I CB -0.995 36.796 38.000 -0.348 0.000 1.475 1111 I HN 0.727 nan 8.210 nan 0.000 0.533 1112 D N 3.140 123.557 120.400 0.028 0.000 2.904 1112 D HA 0.225 4.866 4.640 0.000 0.000 0.290 1112 D C 0.727 177.083 176.300 0.092 0.000 1.180 1112 D CA -0.467 53.561 54.000 0.048 0.000 1.065 1112 D CB 0.695 41.508 40.800 0.023 0.000 1.386 1112 D HN -0.063 nan 8.370 nan 0.000 0.599 1113 E N -0.367 119.868 120.200 0.059 0.000 2.058 1113 E HA -0.165 4.185 4.350 0.000 0.000 0.194 1113 E C 1.562 178.199 176.600 0.062 0.000 0.997 1113 E CA 1.786 58.223 56.400 0.062 0.000 0.801 1113 E CB -0.163 29.563 29.700 0.043 0.000 0.746 1113 E HN 0.548 nan 8.360 nan 0.000 0.450 1114 E N -0.399 119.833 120.200 0.053 0.000 2.118 1114 E HA -0.193 4.157 4.350 0.000 0.000 0.195 1114 E C 1.727 178.351 176.600 0.041 0.000 0.992 1114 E CA 1.017 57.439 56.400 0.038 0.000 0.804 1114 E CB -0.396 29.325 29.700 0.035 0.000 0.741 1114 E HN 0.316 nan 8.360 nan 0.000 0.458 1115 F N 0.223 120.126 119.950 -0.078 0.000 2.075 1115 F HA -0.214 4.314 4.527 0.001 0.000 0.297 1115 F C 2.167 177.893 175.800 -0.123 0.000 1.113 1115 F CA 1.698 59.613 58.000 -0.142 0.000 1.218 1115 F CB -0.795 38.085 39.000 -0.199 0.000 0.984 1115 F HN 0.135 nan 8.300 nan 0.000 0.472 1116 C N 0.983 120.146 119.300 -0.229 0.000 2.425 1116 C HA -0.126 4.334 4.460 0.000 0.000 0.277 1116 C C 2.845 177.849 174.990 0.022 0.000 1.280 1116 C CA 1.213 60.102 59.018 -0.216 0.000 1.744 1116 C CB -1.498 26.226 27.740 -0.026 0.000 1.989 1116 C HN 0.533 nan 8.230 nan 0.000 0.491 1117 R N 0.952 121.451 120.500 -0.001 0.000 2.070 1117 R HA -0.106 4.234 4.340 0.000 0.000 0.233 1117 R C 2.532 178.765 176.300 -0.111 0.000 1.137 1117 R CA 1.399 57.472 56.100 -0.046 0.000 0.945 1117 R CB -0.250 30.027 30.300 -0.039 0.000 0.845 1117 R HN 0.501 nan 8.270 nan 0.000 0.430 1118 R N 0.295 120.712 120.500 -0.139 0.000 2.105 1118 R HA -0.158 4.182 4.340 0.000 0.000 0.239 1118 R C 2.349 178.548 176.300 -0.168 0.000 1.135 1118 R CA 1.120 57.139 56.100 -0.135 0.000 0.967 1118 R CB -0.539 29.690 30.300 -0.118 0.000 0.861 1118 R HN 0.219 nan 8.270 nan 0.000 0.442 1119 L N 1.652 122.698 121.223 -0.295 0.000 2.042 1119 L HA -0.196 4.144 4.340 0.000 0.000 0.210 1119 L C 2.095 178.906 176.870 -0.098 0.000 1.076 1119 L CA 1.845 56.531 54.840 -0.257 0.000 0.749 1119 L CB -0.210 41.567 42.059 -0.470 0.000 0.893 1119 L HN 0.022 nan 8.230 nan 0.000 0.432 1120 K N -1.039 119.299 120.400 -0.104 0.000 2.031 1120 K HA -0.110 4.210 4.320 0.000 0.000 0.205 1120 K C 1.912 178.453 176.600 -0.097 0.000 1.049 1120 K CA 1.087 57.300 56.287 -0.123 0.000 0.939 1120 K CB -0.097 32.241 32.500 -0.269 0.000 0.717 1120 K HN 0.242 nan 8.250 nan 0.000 0.438 1121 E N -0.538 119.605 120.200 -0.095 0.000 2.219 1121 E HA -0.163 4.187 4.350 0.000 0.000 0.198 1121 E C 1.327 177.902 176.600 -0.042 0.000 0.998 1121 E CA 1.427 57.785 56.400 -0.069 0.000 0.818 1121 E CB 0.025 29.688 29.700 -0.062 0.000 0.741 1121 E HN 0.609 nan 8.360 nan 0.000 0.477 1122 G N 0.249 109.031 108.800 -0.029 0.000 2.227 1122 G HA2 -0.187 3.773 3.960 0.000 0.000 0.168 1122 G HA3 -0.187 3.773 3.960 0.000 0.000 0.168 1122 G C 0.359 175.265 174.900 0.010 0.000 1.006 1122 G CA 0.145 45.245 45.100 0.000 0.000 0.684 1122 G HN 0.194 nan 8.290 nan 0.000 0.489 1123 T N 2.753 117.302 114.554 -0.009 0.000 2.930 1123 T HA 0.566 4.916 4.350 0.000 0.000 0.306 1123 T C 0.433 175.139 174.700 0.010 0.000 1.045 1123 T CA 0.233 62.334 62.100 0.001 0.000 1.134 1123 T CB 1.018 69.875 68.868 -0.017 0.000 0.961 1123 T HN 0.331 nan 8.240 nan 0.000 0.545 1124 R N 1.849 122.371 120.500 0.036 0.000 2.836 1124 R HA 0.450 4.791 4.340 0.000 0.000 0.269 1124 R C -0.180 176.140 176.300 0.034 0.000 1.010 1124 R CA -0.974 55.124 56.100 -0.003 0.000 0.930 1124 R CB 1.428 31.778 30.300 0.083 0.000 1.218 1124 R HN 0.581 nan 8.270 nan 0.000 0.473 1125 M N 1.700 121.218 119.600 -0.137 0.000 2.245 1125 M HA 0.207 4.687 4.480 0.000 0.000 0.330 1125 M C 0.695 177.154 176.300 0.265 0.000 1.098 1125 M CA 0.531 55.772 55.300 -0.099 0.000 1.172 1125 M CB 0.460 32.671 32.600 -0.649 0.000 1.467 1125 M HN 0.139 nan 8.290 nan 0.000 0.454 1126 R N 0.926 121.569 120.500 0.238 0.000 2.560 1126 R HA 0.487 4.828 4.340 0.000 0.000 0.270 1126 R C -0.107 176.291 176.300 0.163 0.000 1.074 1126 R CA -0.645 55.582 56.100 0.212 0.000 1.140 1126 R CB 0.455 30.812 30.300 0.096 0.000 1.073 1126 R HN 0.787 nan 8.270 nan 0.000 0.527 1127 A N 3.581 126.095 122.820 -0.510 0.000 2.567 1127 A HA 0.136 4.457 4.320 0.000 0.000 0.240 1127 A C -1.786 175.654 177.584 -0.240 0.000 1.053 1127 A CA -0.823 50.742 52.037 -0.787 0.000 0.755 1127 A CB -0.482 17.825 19.000 -1.156 0.000 0.978 1127 A HN 0.466 nan 8.150 nan 0.000 0.507 1128 P HA 0.162 nan 4.420 nan 0.000 0.274 1128 P C -0.310 176.806 177.300 -0.307 0.000 1.237 1128 P CA -0.397 62.461 63.100 -0.404 0.000 0.793 1128 P CB 0.716 31.915 31.700 -0.836 0.000 0.977 1129 D N 0.302 120.488 120.400 -0.357 0.000 2.221 1129 D HA -0.160 4.481 4.640 0.000 0.000 0.204 1129 D C 0.900 176.841 176.300 -0.597 0.000 0.982 1129 D CA 1.922 55.620 54.000 -0.503 0.000 0.857 1129 D CB -0.386 39.994 40.800 -0.701 0.000 0.934 1129 D HN 0.523 nan 8.370 nan 0.000 0.475 1130 Y N -0.164 120.038 120.300 -0.164 0.000 2.607 1130 Y HA 0.210 4.760 4.550 0.000 0.000 0.266 1130 Y C 1.065 177.040 175.900 0.125 0.000 1.178 1130 Y CA -0.348 57.707 58.100 -0.074 0.000 1.226 1130 Y CB 0.341 38.620 38.460 -0.302 0.000 1.144 1130 Y HN -0.274 nan 8.280 nan 0.000 0.528 1131 T N 0.996 115.605 114.554 0.091 0.000 2.904 1131 T HA 0.320 4.670 4.350 0.000 0.000 0.290 1131 T C 0.581 175.239 174.700 -0.070 0.000 1.018 1131 T CA -0.273 61.791 62.100 -0.061 0.000 1.075 1131 T CB 0.625 69.393 68.868 -0.167 0.000 0.986 1131 T HN 0.387 nan 8.240 nan 0.000 0.523 1132 T N 2.214 116.679 114.554 -0.148 0.000 2.923 1132 T HA 0.498 4.849 4.350 0.000 0.000 0.281 1132 T C -1.921 172.746 174.700 -0.054 0.000 0.995 1132 T CA -1.688 60.374 62.100 -0.063 0.000 0.985 1132 T CB 1.012 69.849 68.868 -0.052 0.000 1.114 1132 T HN 0.277 nan 8.240 nan 0.000 0.548 1133 P HA -0.029 nan 4.420 nan 0.000 0.213 1133 P C 1.315 178.634 177.300 0.031 0.000 1.170 1133 P CA 1.042 64.161 63.100 0.031 0.000 0.893 1133 P CB 0.008 31.725 31.700 0.027 0.000 0.784 1134 E N -1.193 119.010 120.200 0.006 0.000 2.070 1134 E HA -0.222 4.128 4.350 0.000 0.000 0.197 1134 E C 1.965 178.562 176.600 -0.005 0.000 1.004 1134 E CA 1.442 57.854 56.400 0.021 0.000 0.805 1134 E CB -0.924 28.783 29.700 0.013 0.000 0.744 1134 E HN 0.108 nan 8.360 nan 0.000 0.451 1135 M N -0.820 118.714 119.600 -0.110 0.000 2.117 1135 M HA -0.130 4.350 4.480 0.000 0.000 0.262 1135 M C 1.933 178.132 176.300 -0.167 0.000 1.065 1135 M CA 1.388 56.550 55.300 -0.231 0.000 1.114 1135 M CB -0.436 31.790 32.600 -0.623 0.000 1.361 1135 M HN 0.231 nan 8.290 nan 0.000 0.408 1136 Y N 0.038 120.202 120.300 -0.228 0.000 2.333 1136 Y HA -0.224 4.327 4.550 0.000 0.000 0.290 1136 Y C 2.321 178.128 175.900 -0.154 0.000 1.144 1136 Y CA 2.007 60.006 58.100 -0.169 0.000 1.228 1136 Y CB -0.534 37.871 38.460 -0.092 0.000 0.985 1136 Y HN 0.400 nan 8.280 nan 0.000 0.542 1137 Q N -0.357 119.328 119.800 -0.192 0.000 2.123 1137 Q HA -0.103 4.237 4.340 0.000 0.000 0.199 1137 Q C 2.101 177.946 176.000 -0.259 0.000 0.966 1137 Q CA 2.394 58.052 55.803 -0.242 0.000 0.845 1137 Q CB -0.622 28.060 28.738 -0.093 0.000 0.907 1137 Q HN 0.390 nan 8.270 nan 0.000 0.439 1138 T N 0.549 115.004 114.554 -0.165 0.000 2.759 1138 T HA -0.151 4.200 4.350 0.000 0.000 0.269 1138 T C 1.697 176.211 174.700 -0.311 0.000 1.042 1138 T CA 1.625 63.649 62.100 -0.126 0.000 1.140 1138 T CB -0.181 68.719 68.868 0.054 0.000 0.864 1138 T HN 0.294 nan 8.240 nan 0.000 0.455 1139 M N 0.450 119.753 119.600 -0.496 0.000 2.066 1139 M HA -0.033 4.447 4.480 0.000 0.000 0.259 1139 M C 2.282 177.848 176.300 -1.223 0.000 1.074 1139 M CA 1.718 56.417 55.300 -1.002 0.000 1.114 1139 M CB -0.687 31.279 32.600 -1.056 0.000 1.306 1139 M HN 0.170 nan 8.290 nan 0.000 0.411 1140 L N 0.022 120.724 121.223 -0.869 0.000 2.051 1140 L HA -0.313 4.028 4.340 0.000 0.000 0.214 1140 L C 2.103 178.796 176.870 -0.294 0.000 1.076 1140 L CA 1.260 55.816 54.840 -0.472 0.000 0.758 1140 L CB -1.140 40.678 42.059 -0.403 0.000 0.890 1140 L HN 0.370 nan 8.230 nan 0.000 0.433 1141 D N -0.388 119.846 120.400 -0.277 0.000 2.117 1141 D HA -0.166 4.474 4.640 0.000 0.000 0.197 1141 D C 2.245 178.484 176.300 -0.103 0.000 0.987 1141 D CA 1.488 55.410 54.000 -0.130 0.000 0.829 1141 D CB -0.365 40.354 40.800 -0.134 0.000 0.961 1141 D HN 0.416 nan 8.370 nan 0.000 0.460 1142 C N 0.292 119.438 119.300 -0.257 0.000 2.422 1142 C HA -0.121 4.339 4.460 0.000 0.000 0.279 1142 C C 1.759 176.698 174.990 -0.085 0.000 1.305 1142 C CA -0.102 58.798 59.018 -0.196 0.000 1.757 1142 C CB -0.982 26.580 27.740 -0.297 0.000 1.962 1142 C HN 0.440 nan 8.230 nan 0.000 0.499 1143 W N 0.612 121.747 121.300 -0.275 0.000 3.391 1143 W HA 0.258 4.918 4.660 0.000 0.000 0.372 1143 W C 1.037 177.557 176.519 0.001 0.000 1.171 1143 W CA -0.602 56.409 57.345 -0.557 0.000 1.862 1143 W CB -1.702 27.200 29.460 -0.930 0.000 1.048 1143 W HN 0.451 nan 8.180 nan 0.000 0.726 1144 H N 0.210 119.411 119.070 0.217 0.000 2.972 1144 H HA 0.047 4.603 4.556 0.000 0.000 0.343 1144 H C 1.522 177.029 175.328 0.297 0.000 1.054 1144 H CA 1.571 57.736 56.048 0.194 0.000 1.412 1144 H CB 1.122 30.943 29.762 0.097 0.000 1.385 1144 H HN 0.217 nan 8.280 nan 0.000 0.600 1145 G N 4.714 113.734 108.800 0.366 0.000 2.418 1145 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 1145 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 1145 G C 0.353 175.460 174.900 0.344 0.000 1.158 1145 G CA 0.251 45.547 45.100 0.326 0.000 0.771 1145 G HN 0.550 nan 8.290 nan 0.000 0.545 1146 E N 0.660 121.165 120.200 0.509 0.000 2.194 1146 E HA 0.204 4.555 4.350 0.000 0.000 0.284 1146 E C -1.522 175.106 176.600 0.046 0.000 1.035 1146 E CA -2.120 54.376 56.400 0.160 0.000 0.836 1146 E CB 1.746 31.471 29.700 0.041 0.000 1.070 1146 E HN 0.034 nan 8.360 nan 0.000 0.401 1147 P HA -0.209 nan 4.420 nan 0.000 0.214 1147 P C 1.458 178.737 177.300 -0.036 0.000 1.163 1147 P CA 1.780 64.902 63.100 0.037 0.000 0.889 1147 P CB 0.179 31.898 31.700 0.032 0.000 0.790 1148 S N -1.178 114.488 115.700 -0.057 0.000 2.440 1148 S HA -0.214 4.256 4.470 0.000 0.000 0.240 1148 S C 1.724 176.237 174.600 -0.144 0.000 1.014 1148 S CA 1.117 59.269 58.200 -0.080 0.000 0.980 1148 S CB -1.080 62.083 63.200 -0.062 0.000 0.775 1148 S HN 0.122 nan 8.310 nan 0.000 0.499 1149 Q N 0.660 120.299 119.800 -0.269 0.000 2.360 1149 Q HA 0.291 4.631 4.340 0.000 0.000 0.202 1149 Q C 0.328 176.130 176.000 -0.330 0.000 0.915 1149 Q CA 0.185 55.731 55.803 -0.428 0.000 0.943 1149 Q CB 0.054 28.203 28.738 -0.982 0.000 1.064 1149 Q HN 0.647 nan 8.270 nan 0.000 0.511 1150 R N 1.845 122.236 120.500 -0.181 0.000 2.531 1150 R HA 0.244 4.585 4.340 0.000 0.000 0.273 1150 R C -2.035 174.203 176.300 -0.103 0.000 1.070 1150 R CA -1.466 54.591 56.100 -0.072 0.000 1.112 1150 R CB -0.037 30.269 30.300 0.010 0.000 1.049 1150 R HN -0.002 nan 8.270 nan 0.000 0.508 1151 P HA -0.005 nan 4.420 nan 0.000 0.272 1151 P C -0.473 176.711 177.300 -0.194 0.000 1.240 1151 P CA -0.243 62.779 63.100 -0.131 0.000 0.791 1151 P CB 0.692 32.321 31.700 -0.120 0.000 0.978 1152 T N -2.231 112.224 114.554 -0.164 0.000 2.927 1152 T HA 0.308 4.658 4.350 0.000 0.000 0.281 1152 T C 1.026 175.601 174.700 -0.207 0.000 0.998 1152 T CA -0.426 61.559 62.100 -0.192 0.000 1.019 1152 T CB 0.193 69.017 68.868 -0.074 0.000 1.061 1152 T HN 0.078 nan 8.240 nan 0.000 0.518 1153 F N 0.740 120.633 119.950 -0.094 0.000 2.269 1153 F HA -0.000 4.527 4.527 0.000 0.000 0.301 1153 F C 2.927 178.665 175.800 -0.104 0.000 1.082 1153 F CA 1.011 58.915 58.000 -0.160 0.000 1.360 1153 F CB -0.880 38.014 39.000 -0.177 0.000 1.041 1153 F HN 0.567 nan 8.300 nan 0.000 0.512 1154 S N -0.346 115.415 115.700 0.102 0.000 2.368 1154 S HA -0.175 4.296 4.470 0.000 0.000 0.224 1154 S C 1.920 176.560 174.600 0.067 0.000 1.029 1154 S CA 1.326 59.569 58.200 0.072 0.000 0.988 1154 S CB -0.299 62.932 63.200 0.051 0.000 0.838 1154 S HN 0.452 nan 8.310 nan 0.000 0.462 1155 E N 1.055 121.276 120.200 0.034 0.000 2.077 1155 E HA -0.082 4.268 4.350 0.000 0.000 0.193 1155 E C 2.018 178.668 176.600 0.082 0.000 0.989 1155 E CA 0.873 57.295 56.400 0.035 0.000 0.800 1155 E CB -0.304 29.386 29.700 -0.017 0.000 0.746 1155 E HN 0.396 nan 8.360 nan 0.000 0.452 1156 L N 0.615 121.875 121.223 0.062 0.000 2.083 1156 L HA -0.175 4.166 4.340 0.000 0.000 0.209 1156 L C 2.440 179.433 176.870 0.205 0.000 1.083 1156 L CA 0.630 55.544 54.840 0.124 0.000 0.752 1156 L CB -0.333 41.726 42.059 0.001 0.000 0.899 1156 L HN 0.062 nan 8.230 nan 0.000 0.433 1157 V N -0.088 119.926 119.914 0.167 0.000 2.343 1157 V HA -0.297 3.824 4.120 0.000 0.000 0.247 1157 V C 2.468 178.770 176.094 0.347 0.000 1.051 1157 V CA 2.069 64.507 62.300 0.230 0.000 1.036 1157 V CB -0.431 31.456 31.823 0.108 0.000 0.654 1157 V HN 0.524 nan 8.190 nan 0.000 0.451 1158 E N -0.350 119.989 120.200 0.232 0.000 2.047 1158 E HA -0.292 4.058 4.350 0.000 0.000 0.191 1158 E C 2.263 178.978 176.600 0.193 0.000 0.987 1158 E CA 1.558 58.076 56.400 0.195 0.000 0.799 1158 E CB -0.211 29.571 29.700 0.136 0.000 0.752 1158 E HN 0.741 nan 8.360 nan 0.000 0.449 1159 H N 0.914 120.041 119.070 0.095 0.000 2.265 1159 H HA -0.133 4.423 4.556 0.000 0.000 0.295 1159 H C 2.107 177.483 175.328 0.080 0.000 1.084 1159 H CA 2.259 58.349 56.048 0.069 0.000 1.261 1159 H CB -0.527 29.271 29.762 0.059 0.000 1.360 1159 H HN 0.166 nan 8.280 nan 0.000 0.487 1160 L N -0.603 120.663 121.223 0.071 0.000 2.127 1160 L HA -0.110 4.230 4.340 0.000 0.000 0.211 1160 L C 2.791 179.606 176.870 -0.092 0.000 1.089 1160 L CA 1.041 55.902 54.840 0.035 0.000 0.757 1160 L CB -0.796 41.461 42.059 0.330 0.000 0.899 1160 L HN 0.489 nan 8.230 nan 0.000 0.434 1161 G N -0.048 108.714 108.800 -0.064 0.000 2.418 1161 G HA2 -0.242 3.719 3.960 0.000 0.000 0.217 1161 G HA3 -0.242 3.719 3.960 0.000 0.000 0.217 1161 G C 1.418 176.151 174.900 -0.278 0.000 1.158 1161 G CA 0.591 45.440 45.100 -0.419 0.000 0.771 1161 G HN 0.334 nan 8.290 nan 0.000 0.545 1162 N N 0.470 119.087 118.700 -0.138 0.000 2.216 1162 N HA 0.020 4.761 4.740 0.000 0.000 0.183 1162 N C 2.279 177.704 175.510 -0.142 0.000 1.017 1162 N CA 0.466 53.451 53.050 -0.108 0.000 0.861 1162 N CB -0.255 38.210 38.487 -0.036 0.000 0.986 1162 N HN 0.271 nan 8.380 nan 0.000 0.428 1163 L N 0.447 121.549 121.223 -0.202 0.000 2.131 1163 L HA -0.118 4.222 4.340 0.000 0.000 0.210 1163 L C 2.231 179.022 176.870 -0.131 0.000 1.092 1163 L CA 0.504 55.237 54.840 -0.179 0.000 0.759 1163 L CB -0.305 41.611 42.059 -0.238 0.000 0.903 1163 L HN 0.124 nan 8.230 nan 0.000 0.435 1164 L N -0.374 120.743 121.223 -0.176 0.000 2.056 1164 L HA -0.198 4.142 4.340 0.000 0.000 0.207 1164 L C 2.652 179.434 176.870 -0.146 0.000 1.078 1164 L CA 1.742 56.476 54.840 -0.177 0.000 0.749 1164 L CB -0.629 41.236 42.059 -0.323 0.000 0.901 1164 L HN 0.236 nan 8.230 nan 0.000 0.433 1165 Q N 0.429 120.137 119.800 -0.153 0.000 2.119 1165 Q HA 0.062 4.402 4.340 0.000 0.000 0.201 1165 Q C 1.270 177.228 176.000 -0.071 0.000 0.972 1165 Q CA 0.983 56.722 55.803 -0.106 0.000 0.847 1165 Q CB -0.874 27.806 28.738 -0.097 0.000 0.903 1165 Q HN 0.596 nan 8.270 nan 0.000 0.433 1166 A N 0.000 122.778 122.820 -0.070 0.000 2.254 1166 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1166 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 1166 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 1166 A HN 0.000 nan 8.150 nan 0.000 0.486