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 2qfd_1_B DATA FIRST_RESID 803 DATA SEQUENCE KENKKLLCRK CKALACYTAD VRVIEECHYT VLGDAFKECF VSRPHPKPKQ DATA SEQUENCE FSSFEKRAKI FCARQNCSHD WGIHVKYKTF EIPVIKIESF VVEDIATGVQ DATA SEQUENCE TLYSKWKDFH FEKIPFDPAE M 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 803 K HA 0.000 nan 4.320 nan 0.000 0.191 803 K C 0.000 176.655 176.600 0.092 0.000 0.988 803 K CA 0.000 56.343 56.287 0.093 0.000 0.838 803 K CB 0.000 32.584 32.500 0.140 0.000 1.064 804 E N 0.998 121.259 120.200 0.103 0.000 2.222 804 E HA 0.270 4.620 4.350 -0.000 0.000 0.267 804 E C -0.958 175.711 176.600 0.116 0.000 0.963 804 E CA -0.616 55.840 56.400 0.093 0.000 0.837 804 E CB 1.127 30.875 29.700 0.080 0.000 1.183 804 E HN 0.414 nan 8.360 nan 0.000 0.403 805 N N 1.873 120.637 118.700 0.107 0.000 2.407 805 N HA 0.041 4.781 4.740 -0.000 0.000 0.250 805 N C -1.085 174.517 175.510 0.154 0.000 1.236 805 N CA 0.626 53.755 53.050 0.132 0.000 0.879 805 N CB 0.316 38.877 38.487 0.124 0.000 1.088 805 N HN 0.339 nan 8.380 nan 0.000 0.450 806 K N 1.881 122.366 120.400 0.143 0.000 2.443 806 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 806 K C -0.636 175.961 176.600 -0.005 0.000 0.972 806 K CA -0.857 55.487 56.287 0.095 0.000 0.833 806 K CB 2.021 34.591 32.500 0.116 0.000 1.317 806 K HN 0.426 nan 8.250 nan 0.000 0.441 807 K N 1.327 121.652 120.400 -0.124 0.000 2.123 807 K HA 0.539 4.859 4.320 -0.000 0.000 0.248 807 K C -0.659 175.794 176.600 -0.246 0.000 0.969 807 K CA -0.715 55.354 56.287 -0.363 0.000 0.882 807 K CB 1.050 33.306 32.500 -0.408 0.000 1.080 807 K HN 0.297 nan 8.250 nan 0.000 0.441 808 L N 3.383 124.439 121.223 -0.278 0.000 2.349 808 L HA 0.482 4.822 4.340 -0.000 0.000 0.278 808 L C -0.888 175.930 176.870 -0.086 0.000 0.996 808 L CA -0.770 53.947 54.840 -0.204 0.000 0.825 808 L CB 1.040 42.876 42.059 -0.372 0.000 1.243 808 L HN 0.374 nan 8.230 nan 0.000 0.412 809 L N 1.844 123.072 121.223 0.008 0.000 2.330 809 L HA 0.490 4.830 4.340 -0.000 0.000 0.271 809 L C 0.129 177.089 176.870 0.149 0.000 1.013 809 L CA -0.730 54.155 54.840 0.076 0.000 0.816 809 L CB 2.291 44.369 42.059 0.031 0.000 1.287 809 L HN 0.627 nan 8.230 nan 0.000 0.435 810 C N 1.366 120.784 119.300 0.195 0.000 2.611 810 C HA 0.011 4.471 4.460 -0.000 0.000 0.416 810 C C 2.034 177.071 174.990 0.078 0.000 1.366 810 C CA -0.083 59.051 59.018 0.195 0.000 1.761 810 C CB 0.133 28.145 27.740 0.454 0.000 2.619 810 C HN 0.948 nan 8.230 nan 0.000 0.606 811 R N 2.844 123.351 120.500 0.011 0.000 2.115 811 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 811 R C 2.244 178.471 176.300 -0.122 0.000 1.100 811 R CA 1.928 57.998 56.100 -0.049 0.000 0.980 811 R CB -0.188 30.089 30.300 -0.037 0.000 0.875 811 R HN 0.873 nan 8.270 nan 0.000 0.445 812 K N -0.591 119.674 120.400 -0.225 0.000 2.021 812 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 812 K C 1.598 178.148 176.600 -0.084 0.000 1.047 812 K CA 1.510 57.645 56.287 -0.253 0.000 0.943 812 K CB 0.025 32.275 32.500 -0.418 0.000 0.725 812 K HN 0.471 nan 8.250 nan 0.000 0.439 813 C N -0.196 119.105 119.300 0.001 0.000 3.038 813 C HA 0.427 4.886 4.460 -0.000 0.000 0.279 813 C C 0.147 175.168 174.990 0.051 0.000 1.276 813 C CA -0.579 58.456 59.018 0.030 0.000 1.697 813 C CB 0.303 28.075 27.740 0.055 0.000 2.032 813 C HN 0.416 nan 8.230 nan 0.000 0.636 814 K N 0.093 120.530 120.400 0.062 0.000 3.407 814 K HA -0.186 4.134 4.320 -0.000 0.000 0.312 814 K C 0.543 177.199 176.600 0.094 0.000 1.302 814 K CA 1.160 57.483 56.287 0.060 0.000 0.931 814 K CB -2.513 30.002 32.500 0.026 0.000 1.257 814 K HN 1.032 nan 8.250 nan 0.000 0.454 815 A N 1.283 124.193 122.820 0.150 0.000 2.507 815 A HA 0.237 4.557 4.320 -0.000 0.000 0.235 815 A C 0.675 178.371 177.584 0.186 0.000 1.070 815 A CA -0.198 51.944 52.037 0.176 0.000 0.768 815 A CB 0.288 19.431 19.000 0.239 0.000 1.011 815 A HN 0.318 nan 8.150 nan 0.000 0.502 816 L N 2.254 123.566 121.223 0.149 0.000 2.361 816 L HA 0.361 4.700 4.340 -0.000 0.000 0.278 816 L C 0.978 177.962 176.870 0.190 0.000 1.113 816 L CA 0.338 55.237 54.840 0.099 0.000 0.849 816 L CB 0.986 43.079 42.059 0.057 0.000 1.155 816 L HN 0.884 nan 8.230 nan 0.000 0.452 817 A N 5.621 128.531 122.820 0.149 0.000 1.887 817 A HA 0.186 4.506 4.320 -0.000 0.000 0.210 817 A C 0.743 178.486 177.584 0.264 0.000 1.221 817 A CA 0.864 53.060 52.037 0.265 0.000 0.635 817 A CB -0.091 18.916 19.000 0.011 0.000 0.881 817 A HN 0.898 nan 8.150 nan 0.000 0.456 818 C N -5.328 113.951 119.300 -0.035 0.000 3.253 818 C HA 0.725 5.184 4.460 -0.000 0.000 0.362 818 C C -1.505 173.313 174.990 -0.287 0.000 1.487 818 C CA -1.586 57.399 59.018 -0.055 0.000 1.179 818 C CB -0.190 27.452 27.740 -0.163 0.000 1.660 818 C HN 0.401 nan 8.230 nan 0.000 0.438 819 Y N 0.600 120.864 120.300 -0.059 0.000 2.446 819 Y HA 0.517 5.066 4.550 -0.001 0.000 0.338 819 Y C 1.955 177.789 175.900 -0.111 0.000 1.055 819 Y CA 0.408 58.472 58.100 -0.060 0.000 1.101 819 Y CB 2.087 40.535 38.460 -0.019 0.000 1.221 819 Y HN 0.913 nan 8.280 nan 0.000 0.460 820 T N -2.218 112.332 114.554 -0.007 0.000 2.929 820 T HA -0.156 4.194 4.350 -0.000 0.000 0.271 820 T C 1.865 176.570 174.700 0.007 0.000 1.085 820 T CA 1.044 63.056 62.100 -0.146 0.000 1.125 820 T CB -0.310 68.343 68.868 -0.358 0.000 0.874 820 T HN 0.693 nan 8.240 nan 0.000 0.494 821 A N 2.117 124.984 122.820 0.078 0.000 2.070 821 A HA -0.072 4.247 4.320 -0.000 0.000 0.220 821 A C 1.992 179.601 177.584 0.041 0.000 1.159 821 A CA 1.407 53.484 52.037 0.067 0.000 0.656 821 A CB -0.414 18.616 19.000 0.051 0.000 0.800 821 A HN 0.506 nan 8.150 nan 0.000 0.453 822 D N -0.716 119.705 120.400 0.036 0.000 2.350 822 D HA 0.143 4.782 4.640 -0.000 0.000 0.213 822 D C 0.358 176.635 176.300 -0.039 0.000 1.031 822 D CA 0.133 54.135 54.000 0.004 0.000 0.861 822 D CB 0.124 40.937 40.800 0.020 0.000 0.926 822 D HN 0.183 nan 8.370 nan 0.000 0.520 823 V N 1.870 121.763 119.914 -0.035 0.000 2.775 823 V HA 0.203 4.323 4.120 -0.000 0.000 0.299 823 V C 0.581 176.675 176.094 -0.001 0.000 1.062 823 V CA -0.026 62.251 62.300 -0.039 0.000 1.063 823 V CB 1.222 33.049 31.823 0.007 0.000 0.994 823 V HN 0.005 nan 8.190 nan 0.000 0.483 824 R N 2.081 122.547 120.500 -0.057 0.000 2.651 824 R HA 0.533 4.873 4.340 -0.000 0.000 0.278 824 R C -1.619 174.530 176.300 -0.251 0.000 1.010 824 R CA -0.706 55.351 56.100 -0.073 0.000 0.896 824 R CB 2.106 32.450 30.300 0.073 0.000 1.211 824 R HN 0.447 nan 8.270 nan 0.000 0.456 825 V N 3.917 123.631 119.914 -0.333 0.000 2.383 825 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 825 V C 0.780 176.653 176.094 -0.368 0.000 1.036 825 V CA -0.614 61.328 62.300 -0.597 0.000 0.889 825 V CB 1.201 32.611 31.823 -0.688 0.000 0.985 825 V HN 0.539 nan 8.190 nan 0.000 0.459 826 I N 5.067 125.371 120.570 -0.442 0.000 2.342 826 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 826 I C 0.796 176.770 176.117 -0.238 0.000 1.010 826 I CA 0.113 61.173 61.300 -0.399 0.000 1.308 826 I CB 0.854 38.446 38.000 -0.679 0.000 1.400 826 I HN 0.787 nan 8.210 nan 0.000 0.488 827 E N 4.702 124.826 120.200 -0.128 0.000 3.180 827 E HA -0.312 4.038 4.350 -0.000 0.000 0.321 827 E C 0.247 176.764 176.600 -0.139 0.000 1.452 827 E CA 1.549 57.919 56.400 -0.050 0.000 1.710 827 E CB -0.432 29.287 29.700 0.031 0.000 1.867 827 E HN 0.781 nan 8.360 nan 0.000 0.513 828 E N -0.797 119.303 120.200 -0.167 0.000 2.641 828 E HA 0.225 4.575 4.350 -0.000 0.000 0.224 828 E C 0.907 177.313 176.600 -0.324 0.000 0.951 828 E CA 0.683 56.942 56.400 -0.235 0.000 1.102 828 E CB 0.460 30.074 29.700 -0.143 0.000 1.091 828 E HN 0.528 nan 8.360 nan 0.000 0.507 829 C N -0.881 118.180 119.300 -0.399 0.000 3.911 829 C HA 0.359 4.819 4.460 -0.000 0.000 0.318 829 C C 0.281 174.959 174.990 -0.521 0.000 1.643 829 C CA -0.634 58.153 59.018 -0.386 0.000 1.845 829 C CB -0.717 26.841 27.740 -0.304 0.000 2.981 829 C HN 0.118 nan 8.230 nan 0.000 0.656 830 H N 0.905 119.781 119.070 -0.324 0.000 2.511 830 H HA 0.452 5.008 4.556 -0.000 0.000 0.328 830 H C -1.396 173.603 175.328 -0.549 0.000 1.044 830 H CA 0.058 55.959 56.048 -0.245 0.000 1.212 830 H CB 0.732 30.424 29.762 -0.117 0.000 1.428 830 H HN 0.363 nan 8.280 nan 0.000 0.483 831 Y N 1.157 121.196 120.300 -0.435 0.000 2.330 831 Y HA 0.275 4.824 4.550 -0.001 0.000 0.336 831 Y C 1.152 176.816 175.900 -0.393 0.000 1.036 831 Y CA -0.249 57.507 58.100 -0.574 0.000 1.125 831 Y CB 1.827 39.592 38.460 -1.158 0.000 1.194 831 Y HN 0.478 nan 8.280 nan 0.000 0.469 832 T N 1.996 116.389 114.554 -0.267 0.000 2.883 832 T HA 0.799 5.149 4.350 -0.000 0.000 0.284 832 T C -1.466 173.101 174.700 -0.222 0.000 1.041 832 T CA -0.627 61.325 62.100 -0.247 0.000 1.007 832 T CB 1.013 69.696 68.868 -0.308 0.000 1.220 832 T HN 0.299 nan 8.240 nan 0.000 0.552 833 V N 2.988 122.762 119.914 -0.233 0.000 2.531 833 V HA 0.489 4.609 4.120 -0.000 0.000 0.301 833 V C -0.128 175.937 176.094 -0.048 0.000 1.034 833 V CA -0.867 61.269 62.300 -0.273 0.000 0.865 833 V CB 1.466 32.799 31.823 -0.817 0.000 0.995 833 V HN 0.757 nan 8.190 nan 0.000 0.424 834 L N 3.875 125.096 121.223 -0.003 0.000 2.418 834 L HA 0.814 5.154 4.340 -0.000 0.000 0.265 834 L C 0.816 177.750 176.870 0.106 0.000 1.143 834 L CA 0.440 55.316 54.840 0.059 0.000 0.809 834 L CB 1.324 43.393 42.059 0.016 0.000 1.124 834 L HN 0.989 nan 8.230 nan 0.000 0.456 835 G N 1.875 110.754 108.800 0.132 0.000 2.906 835 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 835 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 835 G C -0.188 174.836 174.900 0.207 0.000 1.170 835 G CA -0.670 44.522 45.100 0.153 0.000 0.775 835 G HN 0.678 nan 8.290 nan 0.000 0.630 836 D N 0.755 121.247 120.400 0.153 0.000 2.269 836 D HA 0.021 4.660 4.640 -0.000 0.000 0.208 836 D C 2.585 178.962 176.300 0.129 0.000 0.963 836 D CA 1.434 55.515 54.000 0.136 0.000 0.864 836 D CB 0.015 40.869 40.800 0.090 0.000 0.936 836 D HN 0.774 nan 8.370 nan 0.000 0.505 837 A N 1.031 123.944 122.820 0.154 0.000 1.858 837 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 837 A C 2.011 179.718 177.584 0.206 0.000 1.190 837 A CA 0.927 53.056 52.037 0.154 0.000 0.617 837 A CB -1.074 18.028 19.000 0.171 0.000 0.827 837 A HN 0.225 nan 8.150 nan 0.000 0.443 838 F N 1.181 121.225 119.950 0.157 0.000 2.236 838 F HA -0.183 4.344 4.527 -0.000 0.000 0.302 838 F C 1.947 177.883 175.800 0.225 0.000 1.073 838 F CA 1.896 60.043 58.000 0.244 0.000 1.336 838 F CB -0.200 38.978 39.000 0.296 0.000 1.040 838 F HN 0.207 nan 8.300 nan 0.000 0.507 839 K N -0.234 120.158 120.400 -0.012 0.000 2.360 839 K HA -0.141 4.179 4.320 -0.000 0.000 0.201 839 K C 1.619 177.817 176.600 -0.671 0.000 1.046 839 K CA 1.078 57.087 56.287 -0.463 0.000 0.945 839 K CB -0.177 32.228 32.500 -0.158 0.000 0.750 839 K HN 0.283 nan 8.250 nan 0.000 0.464 840 E N 0.040 120.043 120.200 -0.327 0.000 2.371 840 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 840 E C 1.696 178.154 176.600 -0.237 0.000 1.012 840 E CA 0.608 56.864 56.400 -0.239 0.000 0.860 840 E CB -0.015 29.638 29.700 -0.079 0.000 0.811 840 E HN 0.335 nan 8.360 nan 0.000 0.502 841 C N 0.438 119.587 119.300 -0.252 0.000 2.563 841 C HA 0.145 4.604 4.460 -0.000 0.000 0.268 841 C C 1.018 175.913 174.990 -0.158 0.000 1.365 841 C CA -0.447 58.549 59.018 -0.036 0.000 1.754 841 C CB -1.291 26.629 27.740 0.300 0.000 1.932 841 C HN 0.266 nan 8.230 nan 0.000 0.536 842 F N 0.012 119.764 119.950 -0.330 0.000 2.593 842 F HA 0.807 5.334 4.527 -0.000 0.000 0.320 842 F C -0.555 175.095 175.800 -0.251 0.000 1.060 842 F CA -1.387 56.362 58.000 -0.417 0.000 0.940 842 F CB 0.769 39.570 39.000 -0.333 0.000 1.268 842 F HN -0.120 nan 8.300 nan 0.000 0.475 843 V N -0.507 119.436 119.914 0.048 0.000 2.881 843 V HA 0.844 4.964 4.120 -0.000 0.000 0.316 843 V C -0.549 175.699 176.094 0.256 0.000 1.070 843 V CA -0.588 61.745 62.300 0.055 0.000 0.976 843 V CB 1.172 32.993 31.823 -0.002 0.000 1.038 843 V HN 1.096 nan 8.190 nan 0.000 0.446 844 S N 1.974 117.777 115.700 0.172 0.000 2.513 844 S HA 0.721 5.191 4.470 -0.000 0.000 0.299 844 S C -0.592 174.107 174.600 0.166 0.000 1.087 844 S CA -0.899 57.398 58.200 0.162 0.000 1.012 844 S CB 1.469 64.689 63.200 0.033 0.000 1.044 844 S HN 0.871 nan 8.310 nan 0.000 0.485 845 R N 3.637 124.275 120.500 0.228 0.000 2.412 845 R HA 0.398 4.738 4.340 -0.000 0.000 0.304 845 R C -2.765 173.594 176.300 0.098 0.000 1.066 845 R CA -1.781 54.463 56.100 0.239 0.000 0.923 845 R CB 1.908 32.443 30.300 0.391 0.000 1.156 845 R HN 0.504 nan 8.270 nan 0.000 0.513 846 P HA 0.103 nan 4.420 nan 0.000 0.281 846 P C -0.700 176.662 177.300 0.104 0.000 1.252 846 P CA 0.194 63.316 63.100 0.037 0.000 0.778 846 P CB 1.192 32.943 31.700 0.085 0.000 0.895 847 H N 0.688 119.813 119.070 0.092 0.000 1.795 847 H HA 0.009 4.564 4.556 -0.000 0.000 0.115 847 H C -2.199 173.180 175.328 0.085 0.000 1.106 847 H CA -0.175 55.921 56.048 0.081 0.000 0.412 847 H CB -2.465 27.340 29.762 0.073 0.000 0.313 847 H HN 0.256 nan 8.280 nan 0.000 0.206 848 P HA -0.031 nan 4.420 nan 0.000 0.238 848 P C -0.111 177.255 177.300 0.110 0.000 1.090 848 P CA 1.587 64.751 63.100 0.106 0.000 0.944 848 P CB 0.444 32.124 31.700 -0.033 0.000 0.881 849 K N 1.529 122.008 120.400 0.131 0.000 2.235 849 K HA -0.239 4.081 4.320 -0.000 0.000 0.171 849 K C -1.850 174.808 176.600 0.096 0.000 1.512 849 K CA 1.315 57.659 56.287 0.096 0.000 0.674 849 K CB -1.969 30.576 32.500 0.075 0.000 0.602 849 K HN 0.361 nan 8.250 nan 0.000 0.948 850 P HA 0.304 nan 4.420 nan 0.000 0.279 850 P C -0.462 176.866 177.300 0.046 0.000 0.840 850 P CA 0.457 63.594 63.100 0.062 0.000 1.290 850 P CB 1.301 33.051 31.700 0.084 0.000 1.146 851 K N -2.168 118.266 120.400 0.057 0.000 2.984 851 K HA 0.262 4.582 4.320 -0.000 0.000 0.291 851 K C -0.545 176.104 176.600 0.083 0.000 2.811 851 K CA -0.070 56.246 56.287 0.048 0.000 1.531 851 K CB 0.486 32.991 32.500 0.009 0.000 3.041 851 K HN 0.143 nan 8.250 nan 0.000 0.327 852 Q N 0.383 120.219 119.800 0.060 0.000 2.327 852 Q HA 0.346 4.686 4.340 -0.000 0.000 0.265 852 Q C -1.341 174.691 176.000 0.053 0.000 0.993 852 Q CA -0.467 55.404 55.803 0.113 0.000 0.885 852 Q CB 1.832 30.610 28.738 0.067 0.000 1.379 852 Q HN -0.002 nan 8.270 nan 0.000 0.408 853 F N 0.759 120.633 119.950 -0.127 0.000 2.188 853 F HA 0.026 4.553 4.527 -0.001 0.000 0.279 853 F C 2.149 177.766 175.800 -0.306 0.000 1.210 853 F CA 0.912 58.742 58.000 -0.282 0.000 1.200 853 F CB 0.255 38.858 39.000 -0.662 0.000 1.552 853 F HN 0.706 nan 8.300 nan 0.000 0.507 854 S N -1.244 114.370 115.700 -0.144 0.000 2.368 854 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 854 S C 1.665 176.179 174.600 -0.142 0.000 1.029 854 S CA 1.324 59.450 58.200 -0.124 0.000 0.988 854 S CB -0.523 62.633 63.200 -0.073 0.000 0.838 854 S HN 0.479 nan 8.310 nan 0.000 0.462 855 S N -0.142 115.372 115.700 -0.311 0.000 2.666 855 S HA 0.490 4.960 4.470 -0.000 0.000 0.239 855 S C -0.126 174.521 174.600 0.078 0.000 1.031 855 S CA -0.887 57.257 58.200 -0.092 0.000 1.015 855 S CB -0.100 63.120 63.200 0.033 0.000 0.981 855 S HN 0.636 nan 8.310 nan 0.000 0.547 856 F N -0.027 119.979 119.950 0.094 0.000 2.745 856 F HA 0.686 5.213 4.527 -0.001 0.000 0.316 856 F C -0.788 175.051 175.800 0.064 0.000 1.155 856 F CA -1.224 56.821 58.000 0.075 0.000 0.937 856 F CB 0.895 39.879 39.000 -0.027 0.000 1.361 856 F HN -0.094 nan 8.300 nan 0.000 0.472 857 E N 2.097 122.526 120.200 0.382 0.000 2.133 857 E HA 0.229 4.579 4.350 -0.000 0.000 0.274 857 E C -1.280 175.452 176.600 0.219 0.000 0.930 857 E CA -0.830 55.735 56.400 0.274 0.000 0.770 857 E CB 1.495 31.290 29.700 0.158 0.000 1.104 857 E HN 0.666 nan 8.360 nan 0.000 0.403 858 K N 4.384 124.954 120.400 0.283 0.000 2.276 858 K HA 0.188 4.508 4.320 -0.000 0.000 0.283 858 K C 0.372 177.042 176.600 0.117 0.000 1.044 858 K CA -0.102 56.284 56.287 0.166 0.000 0.944 858 K CB 0.630 33.352 32.500 0.369 0.000 1.012 858 K HN 0.609 nan 8.250 nan 0.000 0.472 859 R N 1.939 122.475 120.500 0.061 0.000 2.469 859 R HA 0.259 4.599 4.340 -0.000 0.000 0.250 859 R C -0.482 175.846 176.300 0.046 0.000 0.909 859 R CA -0.077 56.066 56.100 0.071 0.000 1.050 859 R CB 1.389 31.742 30.300 0.089 0.000 1.256 859 R HN 0.605 nan 8.270 nan 0.000 0.550 860 A N 0.959 123.794 122.820 0.023 0.000 2.567 860 A HA 0.469 4.789 4.320 -0.000 0.000 0.291 860 A C -1.635 175.906 177.584 -0.071 0.000 1.048 860 A CA -0.851 51.161 52.037 -0.041 0.000 0.661 860 A CB 1.241 20.252 19.000 0.018 0.000 1.288 860 A HN -0.013 nan 8.150 nan 0.000 0.424 861 K N 0.508 120.823 120.400 -0.141 0.000 2.123 861 K HA 0.702 5.022 4.320 -0.000 0.000 0.259 861 K C -0.672 175.719 176.600 -0.348 0.000 0.960 861 K CA -0.426 55.709 56.287 -0.254 0.000 0.872 861 K CB 1.874 34.205 32.500 -0.282 0.000 1.079 861 K HN 0.687 nan 8.250 nan 0.000 0.440 862 I N -0.923 119.340 120.570 -0.512 0.000 2.530 862 I HA 0.594 4.764 4.170 -0.000 0.000 0.297 862 I C -1.118 174.588 176.117 -0.684 0.000 1.011 862 I CA -0.836 60.223 61.300 -0.401 0.000 1.107 862 I CB 0.936 38.730 38.000 -0.344 0.000 1.285 862 I HN 0.306 nan 8.210 nan 0.000 0.436 863 F N 3.697 123.543 119.950 -0.174 0.000 2.603 863 F HA 0.511 5.038 4.527 -0.000 0.000 0.317 863 F C 0.325 175.658 175.800 -0.778 0.000 1.066 863 F CA -1.202 56.547 58.000 -0.418 0.000 0.941 863 F CB 0.991 39.844 39.000 -0.244 0.000 1.291 863 F HN 0.672 nan 8.300 nan 0.000 0.472 864 C N 1.615 120.286 119.300 -1.048 0.000 2.597 864 C HA 0.379 4.838 4.460 -0.000 0.000 0.412 864 C C 1.600 176.335 174.990 -0.426 0.000 1.348 864 C CA 0.378 58.739 59.018 -1.094 0.000 1.769 864 C CB -0.637 26.820 27.740 -0.472 0.000 2.641 864 C HN 0.950 nan 8.230 nan 0.000 0.612 865 A N 5.099 127.723 122.820 -0.326 0.000 2.178 865 A HA 0.137 4.457 4.320 -0.000 0.000 0.211 865 A C 1.359 178.884 177.584 -0.099 0.000 1.157 865 A CA 0.175 52.108 52.037 -0.174 0.000 0.780 865 A CB -0.290 18.607 19.000 -0.171 0.000 0.828 865 A HN 0.919 nan 8.150 nan 0.000 0.476 866 R N 1.069 121.532 120.500 -0.062 0.000 2.585 866 R HA 0.056 4.396 4.340 -0.000 0.000 0.275 866 R C 0.178 176.457 176.300 -0.034 0.000 1.018 866 R CA -0.036 56.052 56.100 -0.020 0.000 1.072 866 R CB 0.126 30.440 30.300 0.023 0.000 0.953 866 R HN 0.535 nan 8.270 nan 0.000 0.419 867 Q N 2.934 122.716 119.800 -0.029 0.000 2.330 867 Q HA -0.073 4.267 4.340 -0.000 0.000 0.279 867 Q C -0.420 175.564 176.000 -0.027 0.000 1.024 867 Q CA 0.417 56.199 55.803 -0.034 0.000 0.900 867 Q CB 0.438 29.159 28.738 -0.029 0.000 1.221 867 Q HN 0.817 nan 8.270 nan 0.000 0.396 868 N N 1.060 119.740 118.700 -0.035 0.000 2.925 868 N HA -0.219 4.520 4.740 -0.000 0.000 0.244 868 N C -0.339 175.158 175.510 -0.021 0.000 1.000 868 N CA 1.025 54.058 53.050 -0.028 0.000 0.895 868 N CB -1.890 36.585 38.487 -0.021 0.000 1.119 868 N HN 0.601 nan 8.380 nan 0.000 0.569 869 C N 0.444 119.731 119.300 -0.021 0.000 2.853 869 C HA 0.273 4.733 4.460 -0.000 0.000 0.270 869 C C 1.032 176.029 174.990 0.011 0.000 2.026 869 C CA 1.835 60.855 59.018 0.003 0.000 1.864 869 C CB -0.505 27.248 27.740 0.021 0.000 1.431 869 C HN 0.976 nan 8.230 nan 0.000 0.769 870 S N 1.224 116.908 115.700 -0.027 0.000 3.486 870 S HA -0.288 4.182 4.470 -0.000 0.000 0.371 870 S C -0.317 174.352 174.600 0.116 0.000 1.001 870 S CA 1.289 59.463 58.200 -0.042 0.000 1.164 870 S CB -2.784 60.317 63.200 -0.166 0.000 0.911 870 S HN 1.025 nan 8.310 nan 0.000 0.472 871 H N 2.073 121.151 119.070 0.012 0.000 2.767 871 H HA 0.402 4.958 4.556 -0.001 0.000 0.316 871 H C 0.239 175.649 175.328 0.137 0.000 1.059 871 H CA -0.170 55.936 56.048 0.096 0.000 1.461 871 H CB 0.505 30.326 29.762 0.098 0.000 1.475 871 H HN 0.478 nan 8.280 nan 0.000 0.531 872 D N 3.664 124.020 120.400 -0.074 0.000 2.531 872 D HA -0.164 4.476 4.640 -0.000 0.000 0.239 872 D C -0.100 176.042 176.300 -0.263 0.000 1.144 872 D CA 0.420 54.274 54.000 -0.243 0.000 0.869 872 D CB 0.388 41.095 40.800 -0.155 0.000 1.160 872 D HN 0.658 nan 8.370 nan 0.000 0.484 873 W N 3.244 124.293 121.300 -0.419 0.000 2.901 873 W HA 0.267 4.927 4.660 -0.000 0.000 0.281 873 W C 1.122 177.600 176.519 -0.068 0.000 1.167 873 W CA 0.448 57.632 57.345 -0.268 0.000 1.506 873 W CB 0.331 29.776 29.460 -0.024 0.000 0.985 873 W HN 0.677 nan 8.180 nan 0.000 0.590 874 G N 0.301 109.127 108.800 0.043 0.000 2.491 874 G HA2 0.242 4.202 3.960 -0.000 0.000 0.183 874 G HA3 0.242 4.202 3.960 -0.000 0.000 0.183 874 G C -1.161 173.679 174.900 -0.100 0.000 1.221 874 G CA -0.233 44.883 45.100 0.027 0.000 0.996 874 G HN 0.101 nan 8.290 nan 0.000 0.474 875 I N -3.050 117.465 120.570 -0.091 0.000 3.322 875 I HA 0.792 4.961 4.170 -0.000 0.000 0.313 875 I C -0.891 175.152 176.117 -0.123 0.000 1.129 875 I CA -1.152 60.072 61.300 -0.127 0.000 0.963 875 I CB 2.567 40.491 38.000 -0.125 0.000 1.273 875 I HN 0.630 nan 8.210 nan 0.000 0.473 876 H N 1.731 120.671 119.070 -0.217 0.000 2.609 876 H HA 0.691 5.247 4.556 -0.000 0.000 0.344 876 H C -1.408 173.801 175.328 -0.197 0.000 1.040 876 H CA -0.512 55.416 56.048 -0.200 0.000 1.216 876 H CB 2.269 31.967 29.762 -0.108 0.000 1.529 876 H HN 0.678 nan 8.280 nan 0.000 0.519 877 V N 2.041 121.643 119.914 -0.519 0.000 3.155 877 V HA 0.593 4.713 4.120 -0.000 0.000 0.313 877 V C -0.945 174.978 176.094 -0.286 0.000 1.162 877 V CA -1.075 60.988 62.300 -0.396 0.000 1.048 877 V CB 2.269 33.653 31.823 -0.732 0.000 1.092 877 V HN 0.567 nan 8.190 nan 0.000 0.447 878 K N 1.452 121.796 120.400 -0.093 0.000 2.307 878 K HA 0.632 4.951 4.320 -0.000 0.000 0.263 878 K C -1.757 174.910 176.600 0.111 0.000 0.973 878 K CA -0.490 55.798 56.287 0.003 0.000 0.846 878 K CB 1.180 33.702 32.500 0.037 0.000 1.100 878 K HN 0.923 nan 8.250 nan 0.000 0.438 879 Y N 3.603 123.882 120.300 -0.035 0.000 2.361 879 Y HA 0.246 4.796 4.550 -0.001 0.000 0.328 879 Y C -0.860 175.102 175.900 0.103 0.000 1.044 879 Y CA -0.732 57.381 58.100 0.022 0.000 1.085 879 Y CB 1.331 39.731 38.460 -0.101 0.000 1.194 879 Y HN 0.781 nan 8.280 nan 0.000 0.438 880 K N 4.911 125.050 120.400 -0.435 0.000 3.156 880 K HA -0.278 4.042 4.320 -0.000 0.000 0.266 880 K C 0.652 177.118 176.600 -0.223 0.000 0.966 880 K CA 1.314 57.402 56.287 -0.331 0.000 0.719 880 K CB -1.680 30.585 32.500 -0.392 0.000 1.333 880 K HN 1.331 nan 8.250 nan 0.000 0.468 881 T N -5.008 109.422 114.554 -0.208 0.000 6.974 881 T HA -0.281 4.069 4.350 -0.000 0.000 0.287 881 T C 0.052 174.553 174.700 -0.332 0.000 2.146 881 T CA 1.552 63.480 62.100 -0.287 0.000 3.451 881 T CB -1.892 66.729 68.868 -0.411 0.000 1.630 881 T HN 0.244 nan 8.240 nan 0.000 1.173 882 F N 2.243 122.205 119.950 0.021 0.000 2.410 882 F HA 0.633 5.160 4.527 -0.000 0.000 0.349 882 F C 0.724 176.522 175.800 -0.002 0.000 1.117 882 F CA -1.158 56.876 58.000 0.055 0.000 1.104 882 F CB 1.409 40.496 39.000 0.144 0.000 1.122 882 F HN 0.266 nan 8.300 nan 0.000 0.483 883 E N 5.533 125.841 120.200 0.179 0.000 2.152 883 E HA 0.520 4.870 4.350 -0.000 0.000 0.285 883 E C -0.779 175.785 176.600 -0.060 0.000 1.043 883 E CA -0.247 56.175 56.400 0.036 0.000 0.839 883 E CB 0.615 30.400 29.700 0.141 0.000 1.069 883 E HN 0.644 nan 8.360 nan 0.000 0.399 884 I N 1.051 121.377 120.570 -0.407 0.000 3.102 884 I HA 0.645 4.814 4.170 -0.000 0.000 0.310 884 I C -2.886 172.843 176.117 -0.646 0.000 1.246 884 I CA -2.937 58.131 61.300 -0.387 0.000 0.979 884 I CB 2.639 40.509 38.000 -0.216 0.000 1.267 884 I HN 0.259 nan 8.210 nan 0.000 0.451 885 P HA 0.327 nan 4.420 nan 0.000 0.286 885 P C -1.050 176.116 177.300 -0.223 0.000 1.261 885 P CA -0.396 62.617 63.100 -0.145 0.000 0.821 885 P CB 2.258 33.992 31.700 0.057 0.000 1.013 886 V N 4.810 124.591 119.914 -0.222 0.000 2.443 886 V HA 0.344 4.464 4.120 -0.000 0.000 0.293 886 V C 0.522 176.619 176.094 0.005 0.000 1.021 886 V CA -0.706 61.476 62.300 -0.197 0.000 0.848 886 V CB 1.385 32.980 31.823 -0.380 0.000 0.998 886 V HN 0.450 nan 8.190 nan 0.000 0.424 887 I N 1.599 122.241 120.570 0.120 0.000 2.498 887 I HA 0.650 4.819 4.170 -0.000 0.000 0.301 887 I C -0.252 176.157 176.117 0.487 0.000 0.984 887 I CA -0.787 60.697 61.300 0.306 0.000 1.204 887 I CB 1.545 39.675 38.000 0.217 0.000 1.362 887 I HN 0.436 nan 8.210 nan 0.000 0.471 888 K N 4.446 125.112 120.400 0.444 0.000 2.262 888 K HA 0.244 4.564 4.320 -0.000 0.000 0.282 888 K C 0.603 177.312 176.600 0.183 0.000 1.066 888 K CA -0.589 55.889 56.287 0.318 0.000 0.901 888 K CB 2.150 34.751 32.500 0.167 0.000 1.089 888 K HN 0.617 nan 8.250 nan 0.000 0.476 889 I N 2.847 123.209 120.570 -0.346 0.000 2.399 889 I HA -0.254 3.915 4.170 -0.000 0.000 0.254 889 I C 1.923 177.913 176.117 -0.213 0.000 1.146 889 I CA 1.697 62.565 61.300 -0.720 0.000 1.412 889 I CB -0.212 36.806 38.000 -1.637 0.000 1.076 889 I HN 0.731 nan 8.210 nan 0.000 0.432 890 E N -0.605 119.515 120.200 -0.132 0.000 2.409 890 E HA -0.115 4.235 4.350 -0.000 0.000 0.198 890 E C 1.580 178.161 176.600 -0.031 0.000 1.024 890 E CA 0.734 57.098 56.400 -0.061 0.000 0.861 890 E CB 0.039 29.719 29.700 -0.033 0.000 0.788 890 E HN 0.450 nan 8.360 nan 0.000 0.521 891 S N -0.356 115.293 115.700 -0.085 0.000 2.577 891 S HA 0.198 4.668 4.470 -0.000 0.000 0.219 891 S C -0.597 173.595 174.600 -0.680 0.000 0.962 891 S CA -0.092 57.909 58.200 -0.331 0.000 0.921 891 S CB 0.117 62.948 63.200 -0.615 0.000 0.789 891 S HN 0.138 nan 8.310 nan 0.000 0.497 892 F N -0.994 118.881 119.950 -0.125 0.000 2.790 892 F HA 0.657 5.184 4.527 -0.000 0.000 0.337 892 F C -0.310 175.393 175.800 -0.161 0.000 1.163 892 F CA -1.145 56.750 58.000 -0.174 0.000 0.997 892 F CB 1.030 39.852 39.000 -0.297 0.000 1.437 892 F HN -0.366 nan 8.300 nan 0.000 0.512 893 V N 1.438 121.384 119.914 0.053 0.000 2.709 893 V HA 0.504 4.623 4.120 -0.000 0.000 0.308 893 V C -1.188 174.844 176.094 -0.105 0.000 1.062 893 V CA -0.868 61.395 62.300 -0.061 0.000 0.901 893 V CB 2.376 34.163 31.823 -0.060 0.000 1.003 893 V HN 0.477 nan 8.190 nan 0.000 0.425 894 V N 4.401 124.203 119.914 -0.187 0.000 2.364 894 V HA 0.400 4.519 4.120 -0.000 0.000 0.272 894 V C 0.083 176.085 176.094 -0.152 0.000 1.036 894 V CA -0.370 61.794 62.300 -0.227 0.000 0.880 894 V CB 1.283 32.837 31.823 -0.449 0.000 0.991 894 V HN 0.914 nan 8.190 nan 0.000 0.460 895 E N 3.431 123.567 120.200 -0.107 0.000 2.133 895 E HA 0.296 4.646 4.350 -0.000 0.000 0.274 895 E C -0.862 175.719 176.600 -0.031 0.000 0.930 895 E CA -0.740 55.620 56.400 -0.067 0.000 0.770 895 E CB 1.272 30.938 29.700 -0.058 0.000 1.104 895 E HN 0.765 nan 8.360 nan 0.000 0.403 896 D N 4.239 124.632 120.400 -0.011 0.000 2.383 896 D HA 0.049 4.689 4.640 -0.000 0.000 0.252 896 D C 1.058 177.374 176.300 0.027 0.000 1.166 896 D CA 0.052 54.066 54.000 0.023 0.000 0.879 896 D CB 0.739 41.555 40.800 0.026 0.000 1.164 896 D HN 0.534 nan 8.370 nan 0.000 0.462 897 I N 3.373 123.974 120.570 0.051 0.000 2.208 897 I HA -0.269 3.900 4.170 -0.000 0.000 0.245 897 I C 2.267 178.413 176.117 0.048 0.000 1.097 897 I CA 1.277 62.614 61.300 0.062 0.000 1.363 897 I CB -0.239 37.822 38.000 0.102 0.000 1.051 897 I HN 0.547 nan 8.210 nan 0.000 0.413 898 A N 0.587 123.434 122.820 0.044 0.000 1.873 898 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 898 A C 2.431 180.030 177.584 0.025 0.000 1.186 898 A CA 2.460 54.517 52.037 0.035 0.000 0.616 898 A CB -0.998 18.023 19.000 0.034 0.000 0.823 898 A HN 0.515 nan 8.150 nan 0.000 0.442 899 T N -5.567 108.999 114.554 0.021 0.000 3.040 899 T HA 0.415 4.764 4.350 -0.000 0.000 0.252 899 T C 1.521 176.224 174.700 0.005 0.000 1.064 899 T CA 1.174 63.281 62.100 0.012 0.000 1.110 899 T CB 0.245 69.118 68.868 0.008 0.000 0.921 899 T HN 1.730 nan 8.240 nan 0.000 0.480 900 G N 1.041 109.843 108.800 0.004 0.000 2.176 900 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 900 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 900 G C 0.105 174.994 174.900 -0.018 0.000 0.979 900 G CA -0.061 45.036 45.100 -0.004 0.000 0.641 900 G HN 0.743 nan 8.290 nan 0.000 0.530 901 V N 1.571 121.473 119.914 -0.020 0.000 2.673 901 V HA 0.326 4.446 4.120 -0.000 0.000 0.303 901 V C 0.691 176.751 176.094 -0.056 0.000 1.046 901 V CA 0.559 62.838 62.300 -0.036 0.000 1.126 901 V CB 1.237 33.041 31.823 -0.031 0.000 0.934 901 V HN 0.505 nan 8.190 nan 0.000 0.487 902 Q N 2.641 122.394 119.800 -0.077 0.000 2.337 902 Q HA 0.567 4.906 4.340 -0.000 0.000 0.266 902 Q C -0.770 175.132 176.000 -0.163 0.000 1.023 902 Q CA -0.593 55.145 55.803 -0.107 0.000 0.829 902 Q CB 2.234 30.917 28.738 -0.091 0.000 1.306 902 Q HN 0.727 nan 8.270 nan 0.000 0.449 903 T N 2.252 116.666 114.554 -0.234 0.000 2.829 903 T HA 0.483 4.832 4.350 -0.000 0.000 0.280 903 T C -0.831 173.607 174.700 -0.436 0.000 0.999 903 T CA -0.616 61.248 62.100 -0.393 0.000 0.983 903 T CB 0.712 69.232 68.868 -0.581 0.000 0.968 903 T HN 0.228 nan 8.240 nan 0.000 0.446 904 L N 3.884 124.849 121.223 -0.429 0.000 2.280 904 L HA 0.506 4.846 4.340 -0.000 0.000 0.287 904 L C -0.845 175.792 176.870 -0.388 0.000 1.023 904 L CA -0.432 54.223 54.840 -0.309 0.000 0.819 904 L CB 0.185 42.130 42.059 -0.190 0.000 1.212 904 L HN 0.602 nan 8.230 nan 0.000 0.420 905 Y N 0.419 120.580 120.300 -0.232 0.000 2.528 905 Y HA 0.420 4.970 4.550 -0.001 0.000 0.335 905 Y C 1.126 176.906 175.900 -0.200 0.000 1.093 905 Y CA -0.265 57.702 58.100 -0.222 0.000 1.134 905 Y CB 2.158 40.435 38.460 -0.306 0.000 1.253 905 Y HN 0.552 nan 8.280 nan 0.000 0.478 906 S N 0.115 115.832 115.700 0.030 0.000 2.549 906 S HA 0.340 4.809 4.470 -0.000 0.000 0.225 906 S C -0.298 174.268 174.600 -0.057 0.000 1.039 906 S CA -0.070 58.113 58.200 -0.028 0.000 0.942 906 S CB 0.115 63.313 63.200 -0.004 0.000 0.881 906 S HN 0.601 nan 8.310 nan 0.000 0.503 907 K N -0.314 120.054 120.400 -0.053 0.000 2.482 907 K HA 0.247 4.567 4.320 -0.000 0.000 0.251 907 K C -0.764 175.786 176.600 -0.083 0.000 0.936 907 K CA -0.679 55.583 56.287 -0.042 0.000 0.791 907 K CB 1.138 33.658 32.500 0.033 0.000 1.213 907 K HN 0.152 nan 8.250 nan 0.000 0.428 908 W N 2.980 124.215 121.300 -0.109 0.000 2.325 908 W HA -0.251 4.408 4.660 -0.001 0.000 0.299 908 W C 2.052 178.447 176.519 -0.206 0.000 1.215 908 W CA 1.493 58.691 57.345 -0.244 0.000 1.244 908 W CB 0.042 29.232 29.460 -0.450 0.000 1.140 908 W HN 0.646 nan 8.180 nan 0.000 0.523 909 K N -0.168 120.296 120.400 0.107 0.000 2.286 909 K HA -0.214 4.106 4.320 -0.000 0.000 0.203 909 K C 0.994 177.520 176.600 -0.122 0.000 1.045 909 K CA 2.042 58.339 56.287 0.017 0.000 0.935 909 K CB -0.500 32.032 32.500 0.054 0.000 0.737 909 K HN 0.136 nan 8.250 nan 0.000 0.460 910 D N -0.066 120.257 120.400 -0.129 0.000 2.333 910 D HA -0.029 4.610 4.640 -0.000 0.000 0.208 910 D C -0.201 175.822 176.300 -0.461 0.000 0.984 910 D CA 0.305 54.215 54.000 -0.150 0.000 0.873 910 D CB 0.025 40.898 40.800 0.121 0.000 0.935 910 D HN 0.150 nan 8.370 nan 0.000 0.521 911 F N 2.669 122.099 119.950 -0.866 0.000 2.375 911 F HA 0.224 4.751 4.527 -0.000 0.000 0.362 911 F C -0.546 174.989 175.800 -0.441 0.000 1.129 911 F CA -1.299 56.090 58.000 -1.019 0.000 1.154 911 F CB -0.365 37.960 39.000 -1.125 0.000 1.205 911 F HN -0.179 nan 8.300 nan 0.000 0.513 912 H N 7.585 126.827 119.070 0.287 0.000 2.594 912 H HA 0.488 5.044 4.556 -0.000 0.000 0.304 912 H C -0.680 174.721 175.328 0.123 0.000 1.068 912 H CA -0.132 55.964 56.048 0.079 0.000 1.308 912 H CB 0.483 30.301 29.762 0.093 0.000 1.409 912 H HN 0.484 nan 8.280 nan 0.000 0.460 913 F N -1.323 118.514 119.950 -0.189 0.000 2.686 913 F HA 0.351 4.878 4.527 -0.000 0.000 0.311 913 F C -0.412 175.312 175.800 -0.126 0.000 1.128 913 F CA -1.566 56.329 58.000 -0.176 0.000 0.946 913 F CB 1.279 40.040 39.000 -0.399 0.000 1.336 913 F HN 0.318 nan 8.300 nan 0.000 0.457 914 E N 1.947 122.154 120.200 0.011 0.000 2.383 914 E HA 0.069 4.419 4.350 -0.000 0.000 0.257 914 E C -0.945 175.508 176.600 -0.246 0.000 1.079 914 E CA 0.001 56.343 56.400 -0.097 0.000 0.934 914 E CB 0.424 30.129 29.700 0.009 0.000 0.978 914 E HN 0.544 nan 8.360 nan 0.000 0.462 915 K N 5.810 125.965 120.400 -0.409 0.000 2.244 915 K HA 0.198 4.518 4.320 -0.000 0.000 0.263 915 K C -0.399 176.061 176.600 -0.234 0.000 1.103 915 K CA -0.644 55.379 56.287 -0.440 0.000 0.966 915 K CB 0.476 32.654 32.500 -0.537 0.000 1.429 915 K HN 0.431 nan 8.250 nan 0.000 0.434 916 I N 4.286 124.769 120.570 -0.145 0.000 2.471 916 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 916 I C -2.094 173.949 176.117 -0.124 0.000 1.079 916 I CA -3.169 58.066 61.300 -0.108 0.000 1.398 916 I CB -0.090 37.871 38.000 -0.066 0.000 1.403 916 I HN 0.218 nan 8.210 nan 0.000 0.530 917 P HA 0.115 nan 4.420 nan 0.000 0.275 917 P C -0.351 176.933 177.300 -0.027 0.000 1.228 917 P CA -0.285 62.764 63.100 -0.086 0.000 0.786 917 P CB 0.455 32.115 31.700 -0.066 0.000 0.927 918 F N 2.500 122.362 119.950 -0.146 0.000 2.518 918 F HA 0.192 4.718 4.527 -0.000 0.000 0.359 918 F C 0.407 176.172 175.800 -0.059 0.000 1.118 918 F CA 0.514 58.445 58.000 -0.115 0.000 1.287 918 F CB 0.300 39.233 39.000 -0.111 0.000 1.132 918 F HN 0.167 nan 8.300 nan 0.000 0.587 919 D N 7.415 127.308 120.400 -0.844 0.000 2.505 919 D HA 0.327 4.967 4.640 -0.000 0.000 0.250 919 D C -2.116 173.687 176.300 -0.827 0.000 1.164 919 D CA -2.217 51.434 54.000 -0.582 0.000 0.870 919 D CB 2.095 42.686 40.800 -0.348 0.000 1.160 919 D HN 0.187 nan 8.370 nan 0.000 0.549 920 P HA -0.053 nan 4.420 nan 0.000 0.219 920 P C 0.851 178.100 177.300 -0.085 0.000 1.146 920 P CA 0.916 63.948 63.100 -0.114 0.000 0.808 920 P CB 0.390 32.230 31.700 0.233 0.000 0.779 921 A N -0.462 122.288 122.820 -0.116 0.000 2.067 921 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 921 A C 1.232 178.746 177.584 -0.117 0.000 1.156 921 A CA 0.136 52.132 52.037 -0.067 0.000 0.683 921 A CB -0.955 18.014 19.000 -0.052 0.000 0.808 921 A HN 0.183 nan 8.150 nan 0.000 0.455 922 E N 0.634 120.698 120.200 -0.226 0.000 2.415 922 E HA 0.352 4.702 4.350 -0.000 0.000 0.260 922 E C -0.062 176.436 176.600 -0.169 0.000 1.016 922 E CA -0.032 56.243 56.400 -0.208 0.000 0.924 922 E CB -0.180 29.351 29.700 -0.280 0.000 0.961 922 E HN 0.380 nan 8.360 nan 0.000 0.459 923 M N 0.000 119.545 119.600 -0.092 0.000 2.572 923 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 923 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 923 M CB 0.000 32.570 32.600 -0.049 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411