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 1y0o_1_E DATA FIRST_RESID 805 DATA SEQUENCE CEFSVSPSGL AFCDKVVGYG PEAVKGQLIK AHYVGKLENG KVFDSSYNRG DATA SEQUENCE KPLTFRIGVG EVIKGWDQGI LGSDGIPPML TGGKRTLRIP PELAYGDRGA DATA SEQUENCE GCKGGSCLIP PASVLLFDIE YIGKA 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 805 C HA 0.000 nan 4.460 nan 0.000 0.325 805 C C 0.000 174.762 174.990 -0.380 0.000 1.270 805 C CA 0.000 58.828 59.018 -0.316 0.000 1.963 805 C CB 0.000 27.434 27.740 -0.510 0.000 2.134 806 E N 0.260 120.302 120.200 -0.265 0.000 2.442 806 E HA -0.161 4.190 4.350 0.000 0.000 0.177 806 E C -0.720 175.726 176.600 -0.258 0.000 1.505 806 E CA 0.489 56.776 56.400 -0.188 0.000 0.662 806 E CB -0.949 28.662 29.700 -0.147 0.000 1.117 806 E HN 0.711 nan 8.360 nan 0.000 0.375 807 F N 0.596 120.481 119.950 -0.108 0.000 2.389 807 F HA 0.169 4.696 4.527 0.000 0.000 0.337 807 F C 1.314 176.989 175.800 -0.208 0.000 1.112 807 F CA -0.093 57.806 58.000 -0.167 0.000 1.192 807 F CB 1.467 40.420 39.000 -0.079 0.000 1.185 807 F HN 0.035 nan 8.300 nan 0.000 0.552 808 S N 2.649 118.242 115.700 -0.178 0.000 2.438 808 S HA 0.501 4.972 4.470 0.000 0.000 0.293 808 S C -0.858 173.757 174.600 0.024 0.000 1.141 808 S CA -0.723 57.377 58.200 -0.166 0.000 1.080 808 S CB 0.362 63.319 63.200 -0.404 0.000 0.978 808 S HN 0.364 nan 8.310 nan 0.000 0.479 809 V N 6.091 126.049 119.914 0.074 0.000 2.383 809 V HA 0.394 4.514 4.120 0.000 0.000 0.275 809 V C 0.738 176.897 176.094 0.108 0.000 1.036 809 V CA -0.645 61.709 62.300 0.091 0.000 0.889 809 V CB 0.883 32.738 31.823 0.054 0.000 0.985 809 V HN 1.012 nan 8.190 nan 0.000 0.459 810 S N 5.425 121.203 115.700 0.130 0.000 2.624 810 S HA 0.354 4.824 4.470 0.000 0.000 0.263 810 S C -1.572 173.063 174.600 0.058 0.000 1.287 810 S CA -1.002 57.261 58.200 0.104 0.000 0.990 810 S CB 0.957 64.216 63.200 0.098 0.000 0.950 810 S HN 0.500 nan 8.310 nan 0.000 0.561 811 P HA -0.118 nan 4.420 nan 0.000 0.216 811 P C 1.462 178.774 177.300 0.020 0.000 1.150 811 P CA 1.715 64.832 63.100 0.027 0.000 0.843 811 P CB -0.166 31.547 31.700 0.021 0.000 0.787 812 S N -2.812 112.899 115.700 0.018 0.000 2.562 812 S HA 0.263 4.733 4.470 0.000 0.000 0.221 812 S C 1.690 176.296 174.600 0.009 0.000 0.975 812 S CA 0.597 58.803 58.200 0.010 0.000 0.918 812 S CB -0.747 62.456 63.200 0.004 0.000 0.772 812 S HN 0.303 nan 8.310 nan 0.000 0.531 813 G N 0.435 109.244 108.800 0.016 0.000 2.232 813 G HA2 -0.225 3.735 3.960 0.000 0.000 0.226 813 G HA3 -0.225 3.735 3.960 0.000 0.000 0.226 813 G C -0.112 174.790 174.900 0.002 0.000 0.996 813 G CA -0.054 45.049 45.100 0.006 0.000 0.626 813 G HN 0.640 nan 8.290 nan 0.000 0.509 814 L N 2.082 123.317 121.223 0.019 0.000 2.477 814 L HA 0.690 5.030 4.340 0.000 0.000 0.272 814 L C 0.555 177.470 176.870 0.075 0.000 1.157 814 L CA 0.396 55.254 54.840 0.030 0.000 0.889 814 L CB 0.402 42.480 42.059 0.033 0.000 1.158 814 L HN 0.969 nan 8.230 nan 0.000 0.473 815 A N 5.744 128.580 122.820 0.027 0.000 2.356 815 A HA 0.861 5.182 4.320 0.000 0.000 0.323 815 A C -0.971 176.760 177.584 0.244 0.000 1.119 815 A CA -0.471 51.608 52.037 0.069 0.000 0.790 815 A CB 0.915 19.794 19.000 -0.200 0.000 1.273 815 A HN 0.837 nan 8.150 nan 0.000 0.452 816 F N -0.846 119.250 119.950 0.245 0.000 2.662 816 F HA 0.723 5.250 4.527 0.000 0.000 0.312 816 F C -1.066 174.945 175.800 0.351 0.000 1.113 816 F CA -1.193 57.001 58.000 0.323 0.000 0.951 816 F CB 1.101 40.182 39.000 0.135 0.000 1.344 816 F HN 0.761 nan 8.300 nan 0.000 0.462 817 C N 2.549 121.924 119.300 0.125 0.000 2.599 817 C HA 0.455 4.915 4.460 0.000 0.000 0.354 817 C C -1.473 173.576 174.990 0.100 0.000 1.092 817 C CA -0.527 58.415 59.018 -0.127 0.000 1.280 817 C CB 0.539 28.111 27.740 -0.280 0.000 1.829 817 C HN 0.838 nan 8.230 nan 0.000 0.454 818 D N 4.881 125.361 120.400 0.132 0.000 2.374 818 D HA 0.153 4.793 4.640 0.000 0.000 0.240 818 D C 0.896 177.240 176.300 0.072 0.000 1.229 818 D CA 0.034 54.134 54.000 0.166 0.000 0.895 818 D CB 1.332 42.254 40.800 0.204 0.000 1.046 818 D HN 0.536 nan 8.370 nan 0.000 0.498 819 K N 0.809 121.248 120.400 0.064 0.000 2.103 819 K HA 0.040 4.360 4.320 0.000 0.000 0.204 819 K C 0.509 177.136 176.600 0.045 0.000 1.052 819 K CA 0.668 56.975 56.287 0.034 0.000 0.945 819 K CB 0.423 32.945 32.500 0.037 0.000 0.722 819 K HN 0.202 nan 8.250 nan 0.000 0.443 820 V N 1.764 121.719 119.914 0.068 0.000 2.567 820 V HA 0.174 4.294 4.120 0.000 0.000 0.298 820 V C -0.339 175.805 176.094 0.084 0.000 1.047 820 V CA -1.009 61.334 62.300 0.071 0.000 0.880 820 V CB 2.155 34.025 31.823 0.077 0.000 1.009 820 V HN -0.232 nan 8.190 nan 0.000 0.429 821 V N 3.851 123.813 119.914 0.079 0.000 2.637 821 V HA 0.427 4.547 4.120 0.000 0.000 0.296 821 V C 1.331 177.472 176.094 0.078 0.000 1.046 821 V CA 0.470 62.816 62.300 0.078 0.000 1.066 821 V CB 1.277 33.142 31.823 0.069 0.000 0.968 821 V HN 0.996 nan 8.190 nan 0.000 0.483 822 G N 2.864 111.692 108.800 0.046 0.000 2.664 822 G HA2 0.129 4.089 3.960 0.000 0.000 0.242 822 G HA3 0.129 4.089 3.960 0.000 0.000 0.242 822 G C 0.154 175.059 174.900 0.008 0.000 1.225 822 G CA 0.200 45.290 45.100 -0.017 0.000 0.849 822 G HN 0.998 nan 8.290 nan 0.000 0.581 823 Y N -1.292 118.995 120.300 -0.022 0.000 2.442 823 Y HA 0.489 5.039 4.550 0.000 0.000 0.250 823 Y C 1.208 177.090 175.900 -0.030 0.000 1.113 823 Y CA -0.338 57.750 58.100 -0.020 0.000 1.273 823 Y CB -0.123 38.324 38.460 -0.021 0.000 1.138 823 Y HN 0.577 nan 8.280 nan 0.000 0.522 824 G N 1.009 109.469 108.800 -0.565 0.000 2.736 824 G HA2 0.530 4.490 3.960 0.000 0.000 0.229 824 G HA3 0.530 4.490 3.960 0.000 0.000 0.229 824 G C -2.754 172.029 174.900 -0.196 0.000 1.380 824 G CA -1.885 42.989 45.100 -0.375 0.000 1.040 824 G HN -0.024 nan 8.290 nan 0.000 0.568 825 P HA 0.221 nan 4.420 nan 0.000 0.276 825 P C -0.215 177.061 177.300 -0.040 0.000 1.244 825 P CA -0.423 62.633 63.100 -0.074 0.000 0.801 825 P CB 0.749 32.415 31.700 -0.057 0.000 1.006 826 E N 1.195 121.392 120.200 -0.006 0.000 2.392 826 E HA 0.414 4.764 4.350 0.000 0.000 0.259 826 E C -0.392 176.246 176.600 0.065 0.000 1.108 826 E CA -0.986 55.432 56.400 0.029 0.000 0.916 826 E CB 0.397 30.095 29.700 -0.004 0.000 0.989 826 E HN 0.383 nan 8.360 nan 0.000 0.432 827 A N 1.968 124.834 122.820 0.077 0.000 2.445 827 A HA 0.323 4.643 4.320 0.000 0.000 0.242 827 A C -0.251 177.311 177.584 -0.037 0.000 1.075 827 A CA -0.556 51.488 52.037 0.013 0.000 0.777 827 A CB 0.486 19.351 19.000 -0.225 0.000 1.013 827 A HN 0.410 nan 8.150 nan 0.000 0.493 828 V N 2.828 122.716 119.914 -0.043 0.000 2.495 828 V HA 0.272 4.392 4.120 0.000 0.000 0.298 828 V C 0.439 176.492 176.094 -0.069 0.000 1.031 828 V CA -0.886 61.386 62.300 -0.048 0.000 0.871 828 V CB 1.541 33.346 31.823 -0.031 0.000 0.988 828 V HN 0.988 nan 8.190 nan 0.000 0.432 829 K N 2.707 123.070 120.400 -0.062 0.000 2.484 829 K HA 0.312 4.632 4.320 0.000 0.000 0.280 829 K C 1.247 177.813 176.600 -0.056 0.000 1.013 829 K CA 1.296 57.547 56.287 -0.061 0.000 1.029 829 K CB 0.127 32.599 32.500 -0.047 0.000 0.902 829 K HN 1.143 nan 8.250 nan 0.000 0.481 830 G N 2.420 111.182 108.800 -0.063 0.000 2.217 830 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 830 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 830 G C 0.125 174.985 174.900 -0.067 0.000 0.990 830 G CA 0.323 45.390 45.100 -0.054 0.000 0.627 830 G HN 0.661 nan 8.290 nan 0.000 0.522 831 Q N 0.014 119.764 119.800 -0.084 0.000 2.373 831 Q HA 0.533 4.873 4.340 0.000 0.000 0.255 831 Q C -0.080 175.840 176.000 -0.133 0.000 0.980 831 Q CA -0.638 55.113 55.803 -0.086 0.000 0.882 831 Q CB 0.636 29.331 28.738 -0.072 0.000 1.249 831 Q HN 0.405 nan 8.270 nan 0.000 0.438 832 L N 5.969 127.130 121.223 -0.105 0.000 2.265 832 L HA 0.435 4.775 4.340 0.000 0.000 0.288 832 L C -0.689 176.100 176.870 -0.135 0.000 1.058 832 L CA 0.156 54.920 54.840 -0.127 0.000 0.809 832 L CB 0.537 42.558 42.059 -0.063 0.000 1.179 832 L HN 0.582 nan 8.230 nan 0.000 0.429 833 I N 1.286 121.707 120.570 -0.248 0.000 3.206 833 I HA 0.657 4.827 4.170 0.000 0.000 0.313 833 I C -0.984 175.073 176.117 -0.099 0.000 1.103 833 I CA -1.101 60.108 61.300 -0.152 0.000 0.985 833 I CB 2.173 40.052 38.000 -0.201 0.000 1.240 833 I HN 0.427 nan 8.210 nan 0.000 0.464 834 K N 1.706 122.142 120.400 0.061 0.000 2.371 834 K HA 0.867 5.187 4.320 0.000 0.000 0.251 834 K C -1.353 175.375 176.600 0.213 0.000 0.934 834 K CA -0.846 55.512 56.287 0.119 0.000 0.798 834 K CB 2.341 34.871 32.500 0.051 0.000 1.204 834 K HN 0.867 nan 8.250 nan 0.000 0.427 835 A N 2.129 125.093 122.820 0.241 0.000 2.547 835 A HA 0.447 4.767 4.320 0.000 0.000 0.297 835 A C -1.610 176.084 177.584 0.182 0.000 1.056 835 A CA -0.769 51.425 52.037 0.261 0.000 0.688 835 A CB 0.962 20.175 19.000 0.356 0.000 1.282 835 A HN 0.675 nan 8.150 nan 0.000 0.400 836 H N 0.272 119.459 119.070 0.195 0.000 2.525 836 H HA 0.731 5.287 4.556 0.000 0.000 0.340 836 H C -1.011 174.483 175.328 0.276 0.000 1.168 836 H CA 0.585 56.644 56.048 0.019 0.000 1.247 836 H CB 1.662 31.256 29.762 -0.282 0.000 1.568 836 H HN 0.794 nan 8.280 nan 0.000 0.536 837 Y N -1.819 118.652 120.300 0.286 0.000 2.677 837 Y HA 0.514 5.064 4.550 0.000 0.000 0.334 837 Y C -2.128 174.030 175.900 0.430 0.000 1.196 837 Y CA -1.009 57.328 58.100 0.395 0.000 1.059 837 Y CB 0.452 39.208 38.460 0.493 0.000 1.315 837 Y HN 0.221 nan 8.280 nan 0.000 0.455 838 V N 1.587 121.765 119.914 0.440 0.000 2.623 838 V HA 0.832 4.952 4.120 0.000 0.000 0.304 838 V C -0.142 176.011 176.094 0.099 0.000 1.054 838 V CA -0.276 62.121 62.300 0.161 0.000 0.882 838 V CB 1.777 33.643 31.823 0.073 0.000 1.002 838 V HN 1.229 nan 8.190 nan 0.000 0.424 839 G N 3.898 112.509 108.800 -0.315 0.000 2.478 839 G HA2 0.760 4.720 3.960 0.000 0.000 0.317 839 G HA3 0.760 4.720 3.960 0.000 0.000 0.317 839 G C -0.861 173.276 174.900 -1.271 0.000 1.259 839 G CA -0.608 43.796 45.100 -1.160 0.000 0.933 839 G HN 0.797 nan 8.290 nan 0.000 0.478 840 K N 1.641 121.700 120.400 -0.567 0.000 2.480 840 K HA 0.717 5.037 4.320 0.000 0.000 0.258 840 K C -0.922 175.836 176.600 0.265 0.000 0.990 840 K CA -1.043 55.188 56.287 -0.094 0.000 0.857 840 K CB 1.912 34.378 32.500 -0.057 0.000 1.384 840 K HN 0.319 nan 8.250 nan 0.000 0.446 841 L N 1.254 122.639 121.223 0.270 0.000 2.431 841 L HA 0.219 4.559 4.340 0.000 0.000 0.260 841 L C 1.325 178.260 176.870 0.108 0.000 1.098 841 L CA -0.783 54.164 54.840 0.179 0.000 0.800 841 L CB 0.843 42.978 42.059 0.127 0.000 1.210 841 L HN 0.784 nan 8.230 nan 0.000 0.465 842 E N 1.163 121.412 120.200 0.081 0.000 2.401 842 E HA -0.153 4.197 4.350 0.000 0.000 0.199 842 E C 0.982 177.616 176.600 0.056 0.000 1.023 842 E CA 0.665 57.105 56.400 0.067 0.000 0.859 842 E CB -0.147 29.585 29.700 0.053 0.000 0.780 842 E HN 0.581 nan 8.360 nan 0.000 0.523 843 N N -0.449 118.282 118.700 0.053 0.000 2.336 843 N HA -0.003 4.737 4.740 0.000 0.000 0.189 843 N C 1.244 176.779 175.510 0.041 0.000 1.113 843 N CA 0.890 53.965 53.050 0.041 0.000 0.858 843 N CB 0.508 39.016 38.487 0.035 0.000 0.970 843 N HN 0.112 nan 8.380 nan 0.000 0.471 844 G N 0.023 108.852 108.800 0.049 0.000 2.194 844 G HA2 -0.311 3.649 3.960 0.000 0.000 0.236 844 G HA3 -0.311 3.649 3.960 0.000 0.000 0.236 844 G C -0.129 174.793 174.900 0.035 0.000 0.987 844 G CA 0.128 45.251 45.100 0.038 0.000 0.635 844 G HN 0.583 nan 8.290 nan 0.000 0.520 845 K N 1.261 121.694 120.400 0.055 0.000 2.383 845 K HA 0.446 4.766 4.320 0.000 0.000 0.286 845 K C 0.469 177.112 176.600 0.072 0.000 1.051 845 K CA -0.351 55.972 56.287 0.061 0.000 0.974 845 K CB 0.570 33.117 32.500 0.079 0.000 0.968 845 K HN 0.031 nan 8.250 nan 0.000 0.475 846 V N 7.326 127.246 119.914 0.010 0.000 2.488 846 V HA 0.038 4.158 4.120 0.000 0.000 0.277 846 V C 0.628 176.709 176.094 -0.022 0.000 1.046 846 V CA -0.044 62.205 62.300 -0.084 0.000 0.986 846 V CB 0.267 32.033 31.823 -0.096 0.000 0.989 846 V HN 0.807 nan 8.190 nan 0.000 0.475 847 F N 1.226 121.172 119.950 -0.008 0.000 2.717 847 F HA 0.608 5.135 4.527 0.000 0.000 0.297 847 F C 0.348 176.172 175.800 0.041 0.000 1.113 847 F CA -0.325 57.679 58.000 0.006 0.000 1.319 847 F CB 0.470 39.468 39.000 -0.003 0.000 1.097 847 F HN 0.502 nan 8.300 nan 0.000 0.595 848 D N -0.127 120.081 120.400 -0.318 0.000 2.728 848 D HA 0.465 5.106 4.640 0.000 0.000 0.249 848 D C -1.270 174.949 176.300 -0.134 0.000 1.225 848 D CA 0.022 53.988 54.000 -0.056 0.000 0.748 848 D CB 1.935 42.888 40.800 0.254 0.000 1.326 848 D HN 0.233 nan 8.370 nan 0.000 0.426 849 S N -0.107 115.506 115.700 -0.145 0.000 2.615 849 S HA 0.508 4.979 4.470 0.000 0.000 0.268 849 S C 0.149 174.431 174.600 -0.530 0.000 1.146 849 S CA 0.179 58.120 58.200 -0.431 0.000 0.818 849 S CB 0.839 63.965 63.200 -0.125 0.000 1.111 849 S HN 0.651 nan 8.310 nan 0.000 0.465 850 S N -0.106 115.192 115.700 -0.671 0.000 2.468 850 S HA 0.117 4.587 4.470 0.000 0.000 0.226 850 S C 1.399 175.919 174.600 -0.133 0.000 1.051 850 S CA 0.270 58.258 58.200 -0.354 0.000 0.943 850 S CB -1.105 61.926 63.200 -0.281 0.000 0.810 850 S HN 0.723 nan 8.310 nan 0.000 0.509 851 Y N 4.689 124.973 120.300 -0.027 0.000 2.207 851 Y HA -0.187 4.363 4.550 0.000 0.000 0.287 851 Y C 2.760 178.646 175.900 -0.024 0.000 1.156 851 Y CA 1.284 59.361 58.100 -0.039 0.000 1.182 851 Y CB -0.872 37.520 38.460 -0.113 0.000 0.979 851 Y HN 0.477 nan 8.280 nan 0.000 0.521 852 N N 1.408 120.173 118.700 0.109 0.000 2.028 852 N HA -0.215 4.525 4.740 0.000 0.000 0.194 852 N C 1.566 177.104 175.510 0.046 0.000 1.050 852 N CA 1.838 54.923 53.050 0.058 0.000 0.848 852 N CB -1.048 37.457 38.487 0.030 0.000 1.038 852 N HN 0.283 nan 8.380 nan 0.000 0.423 853 R N -0.242 120.277 120.500 0.033 0.000 2.261 853 R HA -0.022 4.319 4.340 0.000 0.000 0.236 853 R C 1.094 177.420 176.300 0.045 0.000 1.141 853 R CA 0.890 57.012 56.100 0.036 0.000 1.001 853 R CB -0.627 29.694 30.300 0.034 0.000 0.866 853 R HN 0.638 nan 8.270 nan 0.000 0.468 854 G N 1.220 110.055 108.800 0.058 0.000 2.136 854 G HA2 -0.328 3.632 3.960 0.000 0.000 0.242 854 G HA3 -0.328 3.632 3.960 0.000 0.000 0.242 854 G C -0.319 174.632 174.900 0.084 0.000 0.989 854 G CA 0.605 45.747 45.100 0.071 0.000 0.682 854 G HN 0.482 nan 8.290 nan 0.000 0.522 855 K N -1.256 119.197 120.400 0.088 0.000 2.587 855 K HA 0.644 4.964 4.320 0.000 0.000 0.276 855 K C -3.322 173.258 176.600 -0.034 0.000 0.956 855 K CA -1.930 54.397 56.287 0.067 0.000 0.857 855 K CB 2.294 34.816 32.500 0.038 0.000 1.431 855 K HN 0.008 nan 8.250 nan 0.000 0.420 856 P HA 0.042 nan 4.420 nan 0.000 0.273 856 P C -0.715 176.535 177.300 -0.083 0.000 1.250 856 P CA -0.644 62.146 63.100 -0.516 0.000 0.793 856 P CB 0.575 31.907 31.700 -0.613 0.000 1.011 857 L N 1.277 122.547 121.223 0.079 0.000 2.290 857 L HA 0.324 4.665 4.340 0.000 0.000 0.284 857 L C -0.255 176.804 176.870 0.315 0.000 1.078 857 L CA 0.553 55.524 54.840 0.220 0.000 0.815 857 L CB 0.269 42.496 42.059 0.280 0.000 1.162 857 L HN 0.267 nan 8.230 nan 0.000 0.435 858 T N 6.971 121.680 114.554 0.259 0.000 2.758 858 T HA 0.674 5.024 4.350 0.000 0.000 0.285 858 T C -0.778 174.123 174.700 0.334 0.000 0.981 858 T CA -0.063 62.178 62.100 0.236 0.000 0.965 858 T CB 0.254 69.185 68.868 0.105 0.000 0.927 858 T HN 0.461 nan 8.240 nan 0.000 0.448 859 F N 0.000 119.965 119.950 0.025 0.000 2.741 859 F HA 0.661 5.188 4.527 0.000 0.000 0.313 859 F C -1.060 174.742 175.800 0.004 0.000 1.153 859 F CA -1.751 56.254 58.000 0.009 0.000 0.931 859 F CB 1.173 40.174 39.000 0.002 0.000 1.335 859 F HN 0.186 nan 8.300 nan 0.000 0.460 860 R N 1.635 122.110 120.500 -0.042 0.000 2.297 860 R HA 0.591 4.931 4.340 0.000 0.000 0.308 860 R C -1.051 175.160 176.300 -0.148 0.000 1.029 860 R CA -0.879 55.130 56.100 -0.152 0.000 0.929 860 R CB 1.809 32.085 30.300 -0.040 0.000 1.046 860 R HN 0.703 nan 8.270 nan 0.000 0.461 861 I N 1.026 121.428 120.570 -0.280 0.000 2.440 861 I HA 0.265 4.435 4.170 0.000 0.000 0.294 861 I C 1.026 177.106 176.117 -0.062 0.000 0.995 861 I CA 0.684 61.883 61.300 -0.168 0.000 1.306 861 I CB 1.434 39.247 38.000 -0.312 0.000 1.407 861 I HN 0.898 nan 8.210 nan 0.000 0.501 862 G N 4.457 113.257 108.800 -0.002 0.000 2.153 862 G HA2 -0.178 3.782 3.960 0.000 0.000 0.252 862 G HA3 -0.178 3.782 3.960 0.000 0.000 0.252 862 G C 0.357 175.253 174.900 -0.006 0.000 0.994 862 G CA 0.467 45.558 45.100 -0.014 0.000 0.698 862 G HN 1.523 nan 8.290 nan 0.000 0.521 863 V N -3.724 116.198 119.914 0.013 0.000 3.159 863 V HA 0.693 4.814 4.120 0.000 0.000 0.333 863 V C 1.599 177.699 176.094 0.010 0.000 1.424 863 V CA 0.804 63.107 62.300 0.006 0.000 1.125 863 V CB 0.059 31.885 31.823 0.004 0.000 1.075 863 V HN 2.109 nan 8.190 nan 0.000 0.482 864 G N 0.981 109.788 108.800 0.012 0.000 2.147 864 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 864 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 864 G C 0.573 175.466 174.900 -0.012 0.000 1.005 864 G CA 0.739 45.834 45.100 -0.008 0.000 0.713 864 G HN 0.650 nan 8.290 nan 0.000 0.515 865 E N -0.738 119.475 120.200 0.022 0.000 2.358 865 E HA 0.277 4.627 4.350 0.000 0.000 0.195 865 E C 1.344 177.891 176.600 -0.087 0.000 1.010 865 E CA 1.055 57.463 56.400 0.014 0.000 0.856 865 E CB 0.130 29.899 29.700 0.115 0.000 0.795 865 E HN 0.938 nan 8.360 nan 0.000 0.504 866 V N -1.492 118.344 119.914 -0.130 0.000 3.156 866 V HA 0.399 4.519 4.120 0.000 0.000 0.311 866 V C 0.371 176.300 176.094 -0.274 0.000 1.208 866 V CA -1.400 60.698 62.300 -0.337 0.000 1.063 866 V CB 1.098 32.586 31.823 -0.560 0.000 1.098 866 V HN 0.111 nan 8.190 nan 0.000 0.452 867 I N -1.286 119.035 120.570 -0.415 0.000 2.948 867 I HA 0.196 4.366 4.170 0.000 0.000 0.290 867 I C 1.583 177.601 176.117 -0.166 0.000 1.226 867 I CA -0.024 61.078 61.300 -0.330 0.000 1.413 867 I CB 0.212 37.919 38.000 -0.488 0.000 1.352 867 I HN 0.893 nan 8.210 nan 0.000 0.597 868 K N 3.585 123.911 120.400 -0.123 0.000 2.103 868 K HA -0.135 4.185 4.320 0.000 0.000 0.207 868 K C 1.935 178.521 176.600 -0.024 0.000 1.048 868 K CA 1.818 58.069 56.287 -0.059 0.000 0.930 868 K CB -0.557 31.908 32.500 -0.057 0.000 0.716 868 K HN 1.008 nan 8.250 nan 0.000 0.444 869 G N 0.056 108.842 108.800 -0.022 0.000 2.450 869 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 869 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 869 G C 0.923 175.864 174.900 0.068 0.000 1.130 869 G CA 0.671 45.785 45.100 0.025 0.000 0.760 869 G HN 0.365 nan 8.290 nan 0.000 0.557 870 W N 1.013 122.171 121.300 -0.237 0.000 2.407 870 W HA 0.133 4.793 4.660 0.000 0.000 0.305 870 W C 2.254 178.681 176.519 -0.154 0.000 1.196 870 W CA 0.916 58.106 57.345 -0.259 0.000 1.311 870 W CB -0.257 28.975 29.460 -0.380 0.000 1.135 870 W HN 0.112 nan 8.180 nan 0.000 0.514 871 D N -0.451 120.021 120.400 0.120 0.000 2.104 871 D HA -0.197 4.443 4.640 0.000 0.000 0.194 871 D C 1.988 178.273 176.300 -0.026 0.000 0.994 871 D CA 1.608 55.636 54.000 0.048 0.000 0.830 871 D CB -0.525 40.292 40.800 0.027 0.000 0.959 871 D HN 0.321 nan 8.370 nan 0.000 0.452 872 Q N -0.264 119.516 119.800 -0.033 0.000 2.083 872 Q HA -0.010 4.330 4.340 0.000 0.000 0.198 872 Q C 2.248 178.182 176.000 -0.109 0.000 0.969 872 Q CA 1.212 56.977 55.803 -0.064 0.000 0.838 872 Q CB -0.190 28.520 28.738 -0.045 0.000 0.900 872 Q HN 0.244 nan 8.270 nan 0.000 0.436 873 G N 0.287 109.022 108.800 -0.107 0.000 2.534 873 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 873 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 873 G C 1.287 176.056 174.900 -0.219 0.000 1.128 873 G CA 0.403 45.408 45.100 -0.158 0.000 0.784 873 G HN 0.199 nan 8.290 nan 0.000 0.542 874 I N -1.103 119.338 120.570 -0.215 0.000 3.194 874 I HA 0.197 4.367 4.170 0.000 0.000 0.271 874 I C 2.128 178.105 176.117 -0.234 0.000 1.150 874 I CA 0.028 61.172 61.300 -0.260 0.000 1.440 874 I CB 0.132 37.953 38.000 -0.299 0.000 1.276 874 I HN 0.083 nan 8.210 nan 0.000 0.457 875 L N 1.004 122.119 121.223 -0.180 0.000 2.270 875 L HA 0.337 4.677 4.340 0.000 0.000 0.210 875 L C 0.833 177.622 176.870 -0.134 0.000 1.104 875 L CA 1.153 55.903 54.840 -0.150 0.000 0.804 875 L CB -0.345 41.647 42.059 -0.112 0.000 0.937 875 L HN 0.335 nan 8.230 nan 0.000 0.450 876 G N -1.166 107.545 108.800 -0.148 0.000 2.619 876 G HA2 0.211 4.171 3.960 0.000 0.000 0.686 876 G HA3 0.211 4.171 3.960 0.000 0.000 0.686 876 G C -0.494 174.341 174.900 -0.107 0.000 1.256 876 G CA -0.230 44.778 45.100 -0.154 0.000 0.826 876 G HN 0.904 nan 8.290 nan 0.000 0.619 877 S N -0.922 114.719 115.700 -0.098 0.000 2.680 877 S HA 0.599 5.069 4.470 0.000 0.000 0.276 877 S C -1.291 173.281 174.600 -0.047 0.000 1.189 877 S CA -0.333 57.830 58.200 -0.061 0.000 0.909 877 S CB 1.107 64.277 63.200 -0.051 0.000 1.227 877 S HN 0.961 nan 8.310 nan 0.000 0.501 878 D N 1.156 121.541 120.400 -0.026 0.000 2.472 878 D HA 0.457 5.097 4.640 0.000 0.000 0.248 878 D C 1.455 177.756 176.300 0.002 0.000 1.174 878 D CA 2.375 56.369 54.000 -0.010 0.000 0.883 878 D CB 0.076 40.875 40.800 -0.002 0.000 1.149 878 D HN 1.356 nan 8.370 nan 0.000 0.488 879 G N 2.279 111.088 108.800 0.015 0.000 2.179 879 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 879 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 879 G C 0.359 175.293 174.900 0.057 0.000 0.977 879 G CA -0.039 45.094 45.100 0.056 0.000 0.641 879 G HN 0.534 nan 8.290 nan 0.000 0.533 880 I N 1.456 121.989 120.570 -0.062 0.000 2.468 880 I HA 0.317 4.487 4.170 0.000 0.000 0.284 880 I C -2.524 173.414 176.117 -0.298 0.000 1.038 880 I CA -2.335 58.799 61.300 -0.276 0.000 1.083 880 I CB 2.474 40.298 38.000 -0.294 0.000 1.223 880 I HN -0.168 nan 8.210 nan 0.000 0.443 881 P HA 0.222 nan 4.420 nan 0.000 0.274 881 P C -2.442 174.705 177.300 -0.255 0.000 1.231 881 P CA -1.206 61.767 63.100 -0.211 0.000 0.790 881 P CB 0.011 31.639 31.700 -0.120 0.000 0.951 882 P HA 0.142 nan 4.420 nan 0.000 0.274 882 P C -0.340 176.896 177.300 -0.106 0.000 1.237 882 P CA 0.112 63.127 63.100 -0.141 0.000 0.793 882 P CB 0.632 32.278 31.700 -0.091 0.000 0.977 883 M N 0.756 120.300 119.600 -0.092 0.000 2.247 883 M HA 0.258 4.738 4.480 0.000 0.000 0.326 883 M C -0.059 176.306 176.300 0.108 0.000 1.134 883 M CA -0.516 54.787 55.300 0.005 0.000 1.136 883 M CB 0.292 32.901 32.600 0.014 0.000 1.454 883 M HN 0.155 nan 8.290 nan 0.000 0.467 884 L N 0.647 121.939 121.223 0.116 0.000 2.330 884 L HA 0.412 4.752 4.340 0.000 0.000 0.271 884 L C 0.156 176.970 176.870 -0.093 0.000 1.013 884 L CA -0.370 54.495 54.840 0.041 0.000 0.816 884 L CB 1.612 43.647 42.059 -0.040 0.000 1.287 884 L HN 0.620 nan 8.230 nan 0.000 0.435 885 T N 1.813 116.128 114.554 -0.399 0.000 2.866 885 T HA 0.336 4.686 4.350 0.000 0.000 0.293 885 T C 1.030 175.259 174.700 -0.785 0.000 1.005 885 T CA 1.285 62.864 62.100 -0.867 0.000 1.162 885 T CB -0.025 68.389 68.868 -0.757 0.000 0.968 885 T HN 1.011 nan 8.240 nan 0.000 0.530 886 G N 2.483 110.951 108.800 -0.555 0.000 2.175 886 G HA2 -0.139 3.821 3.960 0.000 0.000 0.244 886 G HA3 -0.139 3.821 3.960 0.000 0.000 0.244 886 G C 0.413 175.321 174.900 0.013 0.000 0.982 886 G CA -0.197 44.797 45.100 -0.177 0.000 0.641 886 G HN 1.124 nan 8.290 nan 0.000 0.527 887 G N -0.369 108.426 108.800 -0.009 0.000 2.507 887 G HA2 0.547 4.508 3.960 0.000 0.000 0.271 887 G HA3 0.547 4.508 3.960 0.000 0.000 0.271 887 G C -0.274 174.697 174.900 0.119 0.000 1.189 887 G CA 0.125 45.273 45.100 0.080 0.000 0.859 887 G HN 0.492 nan 8.290 nan 0.000 0.542 888 K N 0.438 120.907 120.400 0.115 0.000 2.413 888 K HA 0.484 4.804 4.320 0.000 0.000 0.257 888 K C -0.599 176.071 176.600 0.116 0.000 0.946 888 K CA -0.757 55.602 56.287 0.120 0.000 0.823 888 K CB 1.354 33.920 32.500 0.111 0.000 1.109 888 K HN 0.572 nan 8.250 nan 0.000 0.427 889 R N 2.423 122.993 120.500 0.118 0.000 2.686 889 R HA 0.364 4.704 4.340 0.000 0.000 0.283 889 R C -1.337 175.058 176.300 0.159 0.000 0.978 889 R CA -0.437 55.749 56.100 0.143 0.000 0.897 889 R CB 2.159 32.539 30.300 0.133 0.000 1.192 889 R HN 0.536 nan 8.270 nan 0.000 0.457 890 T N 4.921 119.602 114.554 0.212 0.000 2.795 890 T HA 0.452 4.802 4.350 0.000 0.000 0.282 890 T C -0.468 174.466 174.700 0.390 0.000 0.980 890 T CA -0.481 61.786 62.100 0.278 0.000 1.012 890 T CB 0.776 69.801 68.868 0.262 0.000 0.936 890 T HN 0.318 nan 8.240 nan 0.000 0.457 891 L N 2.891 124.319 121.223 0.340 0.000 2.346 891 L HA 0.638 4.978 4.340 0.000 0.000 0.274 891 L C 0.169 177.148 176.870 0.181 0.000 1.007 891 L CA -0.986 54.013 54.840 0.266 0.000 0.818 891 L CB 2.093 44.251 42.059 0.164 0.000 1.284 891 L HN 0.405 nan 8.230 nan 0.000 0.424 892 R N 3.671 124.118 120.500 -0.088 0.000 2.337 892 R HA 0.614 4.954 4.340 0.000 0.000 0.319 892 R C -1.356 174.898 176.300 -0.076 0.000 0.954 892 R CA -0.406 55.552 56.100 -0.237 0.000 0.840 892 R CB 0.843 30.653 30.300 -0.816 0.000 1.164 892 R HN 0.601 nan 8.270 nan 0.000 0.472 893 I N 7.083 127.689 120.570 0.059 0.000 2.362 893 I HA 0.384 4.555 4.170 0.000 0.000 0.289 893 I C -1.952 174.188 176.117 0.039 0.000 0.994 893 I CA -2.557 58.787 61.300 0.072 0.000 1.158 893 I CB 1.911 40.012 38.000 0.168 0.000 1.315 893 I HN 0.430 nan 8.210 nan 0.000 0.451 894 P HA 0.184 nan 4.420 nan 0.000 0.272 894 P C -2.344 174.956 177.300 -0.000 0.000 1.223 894 P CA -1.465 61.635 63.100 -0.001 0.000 0.784 894 P CB 0.447 32.142 31.700 -0.009 0.000 0.923 895 P HA -0.188 nan 4.420 nan 0.000 0.216 895 P C 1.394 178.683 177.300 -0.019 0.000 1.154 895 P CA 1.747 64.846 63.100 -0.001 0.000 0.865 895 P CB -0.143 31.561 31.700 0.008 0.000 0.789 896 E N -0.969 119.221 120.200 -0.016 0.000 2.209 896 E HA -0.130 4.220 4.350 0.000 0.000 0.196 896 E C 1.240 177.817 176.600 -0.038 0.000 0.993 896 E CA 0.780 57.167 56.400 -0.022 0.000 0.819 896 E CB -0.381 29.310 29.700 -0.014 0.000 0.745 896 E HN 0.308 nan 8.360 nan 0.000 0.477 897 L N -0.980 120.216 121.223 -0.044 0.000 2.769 897 L HA 0.310 4.650 4.340 0.000 0.000 0.240 897 L C 0.790 177.590 176.870 -0.116 0.000 1.163 897 L CA -0.405 54.399 54.840 -0.060 0.000 0.962 897 L CB 0.393 42.433 42.059 -0.031 0.000 1.258 897 L HN 0.050 nan 8.230 nan 0.000 0.513 898 A N -1.082 121.643 122.820 -0.158 0.000 2.677 898 A HA 0.317 4.637 4.320 0.000 0.000 0.197 898 A C 0.378 177.678 177.584 -0.472 0.000 1.471 898 A CA -0.071 51.753 52.037 -0.355 0.000 1.527 898 A CB -0.146 18.722 19.000 -0.220 0.000 1.695 898 A HN 0.130 nan 8.150 nan 0.000 0.557 899 Y N 0.998 121.276 120.300 -0.037 0.000 2.485 899 Y HA 0.423 4.973 4.550 0.000 0.000 0.260 899 Y C 1.605 177.479 175.900 -0.044 0.000 1.173 899 Y CA 0.336 58.404 58.100 -0.053 0.000 1.252 899 Y CB 0.082 38.495 38.460 -0.079 0.000 1.123 899 Y HN 0.989 nan 8.280 nan 0.000 0.524 900 G N 1.653 110.486 108.800 0.055 0.000 2.645 900 G HA2 -0.394 3.566 3.960 0.000 0.000 0.246 900 G HA3 -0.394 3.566 3.960 0.000 0.000 0.246 900 G C 0.136 175.056 174.900 0.034 0.000 1.322 900 G CA 0.216 45.336 45.100 0.033 0.000 0.898 900 G HN 0.504 nan 8.290 nan 0.000 0.573 901 D N -0.022 120.389 120.400 0.018 0.000 2.352 901 D HA 0.164 4.804 4.640 0.000 0.000 0.232 901 D C 1.124 177.428 176.300 0.007 0.000 1.055 901 D CA 0.622 54.628 54.000 0.010 0.000 0.891 901 D CB 0.041 40.843 40.800 0.004 0.000 0.897 901 D HN 0.630 nan 8.370 nan 0.000 0.529 902 R N 0.160 120.669 120.500 0.014 0.000 2.514 902 R HA 0.582 4.922 4.340 0.000 0.000 0.301 902 R C 0.792 177.085 176.300 -0.012 0.000 0.962 902 R CA -0.800 55.300 56.100 0.000 0.000 0.882 902 R CB 1.878 32.179 30.300 0.002 0.000 1.143 902 R HN 0.115 nan 8.270 nan 0.000 0.452 903 G N 0.942 109.718 108.800 -0.040 0.000 2.794 903 G HA2 0.312 4.272 3.960 0.000 0.000 0.249 903 G HA3 0.312 4.272 3.960 0.000 0.000 0.249 903 G C -0.730 174.082 174.900 -0.147 0.000 1.236 903 G CA -0.079 44.972 45.100 -0.082 0.000 0.880 903 G HN 0.628 nan 8.290 nan 0.000 0.586 904 A N -1.599 121.075 122.820 -0.243 0.000 2.455 904 A HA 0.759 5.079 4.320 0.000 0.000 0.300 904 A C 0.562 177.968 177.584 -0.297 0.000 1.040 904 A CA 0.457 52.249 52.037 -0.408 0.000 0.697 904 A CB 1.210 19.662 19.000 -0.913 0.000 1.265 904 A HN 2.640 nan 8.150 nan 0.000 0.407 905 G N 0.578 109.237 108.800 -0.234 0.000 2.333 905 G HA2 -0.150 3.811 3.960 0.000 0.000 0.296 905 G HA3 -0.150 3.811 3.960 0.000 0.000 0.296 905 G C 0.340 175.181 174.900 -0.099 0.000 1.059 905 G CA 0.193 45.208 45.100 -0.141 0.000 1.050 905 G HN 1.208 nan 8.290 nan 0.000 0.508 906 C N -0.484 118.762 119.300 -0.090 0.000 2.396 906 C HA 0.799 5.259 4.460 0.000 0.000 0.359 906 C C 1.027 175.991 174.990 -0.044 0.000 1.307 906 C CA -0.410 58.570 59.018 -0.064 0.000 2.392 906 C CB 1.397 29.101 27.740 -0.060 0.000 2.245 906 C HN 0.613 nan 8.230 nan 0.000 0.615 907 K N 0.053 120.432 120.400 -0.034 0.000 3.429 907 K HA 0.350 4.671 4.320 0.000 0.000 0.166 907 K C 0.249 176.837 176.600 -0.020 0.000 1.079 907 K CA 0.411 56.683 56.287 -0.024 0.000 0.750 907 K CB 0.574 33.062 32.500 -0.019 0.000 0.883 907 K HN 1.158 nan 8.250 nan 0.000 0.549 908 G N 0.078 108.866 108.800 -0.021 0.000 2.137 908 G HA2 -0.218 3.742 3.960 0.000 0.000 0.237 908 G HA3 -0.218 3.742 3.960 0.000 0.000 0.237 908 G C 0.640 175.530 174.900 -0.017 0.000 1.002 908 G CA 0.363 45.453 45.100 -0.017 0.000 0.702 908 G HN 0.860 nan 8.290 nan 0.000 0.515 909 G N -1.831 106.957 108.800 -0.021 0.000 2.421 909 G HA2 0.163 4.123 3.960 0.000 0.000 0.188 909 G HA3 0.163 4.123 3.960 0.000 0.000 0.188 909 G C 0.420 175.306 174.900 -0.023 0.000 1.001 909 G CA 0.951 46.039 45.100 -0.020 0.000 0.693 909 G HN 1.995 nan 8.290 nan 0.000 0.479 910 S N 0.940 116.626 115.700 -0.023 0.000 2.464 910 S HA 0.549 5.019 4.470 0.000 0.000 0.313 910 S C 0.529 175.109 174.600 -0.033 0.000 1.078 910 S CA -0.052 58.134 58.200 -0.023 0.000 1.096 910 S CB -0.699 62.491 63.200 -0.017 0.000 1.032 910 S HN 0.631 nan 8.310 nan 0.000 0.498 911 C N 5.168 124.443 119.300 -0.042 0.000 2.370 911 C HA 0.408 4.868 4.460 0.000 0.000 0.354 911 C C 1.662 176.615 174.990 -0.062 0.000 1.218 911 C CA -0.838 58.142 59.018 -0.064 0.000 2.154 911 C CB 0.631 28.324 27.740 -0.079 0.000 2.391 911 C HN 0.939 nan 8.230 nan 0.000 0.540 912 L N 2.165 123.341 121.223 -0.079 0.000 2.179 912 L HA 0.336 4.676 4.340 0.000 0.000 0.208 912 L C 0.416 177.224 176.870 -0.104 0.000 1.096 912 L CA 1.838 56.645 54.840 -0.054 0.000 0.779 912 L CB -0.108 41.933 42.059 -0.031 0.000 0.922 912 L HN 0.640 nan 8.230 nan 0.000 0.443 913 I N 0.786 121.243 120.570 -0.190 0.000 2.420 913 I HA 0.306 4.476 4.170 0.000 0.000 0.282 913 I C -2.242 173.783 176.117 -0.153 0.000 1.019 913 I CA -2.023 59.130 61.300 -0.245 0.000 1.130 913 I CB 1.430 39.176 38.000 -0.422 0.000 1.262 913 I HN -0.049 nan 8.210 nan 0.000 0.454 914 P HA 0.157 nan 4.420 nan 0.000 0.271 914 P C -2.483 174.789 177.300 -0.046 0.000 1.233 914 P CA -0.986 62.079 63.100 -0.059 0.000 0.789 914 P CB -0.149 31.529 31.700 -0.037 0.000 0.951 915 P HA 0.026 nan 4.420 nan 0.000 0.268 915 P C -0.145 177.152 177.300 -0.005 0.000 1.208 915 P CA 0.944 64.036 63.100 -0.014 0.000 0.777 915 P CB -0.065 31.628 31.700 -0.012 0.000 0.875 916 A N 1.094 123.918 122.820 0.007 0.000 2.783 916 A HA -0.191 4.129 4.320 0.000 0.000 0.292 916 A C 0.480 178.069 177.584 0.007 0.000 1.495 916 A CA 0.858 52.900 52.037 0.008 0.000 0.787 916 A CB -2.434 16.569 19.000 0.004 0.000 1.017 916 A HN 0.381 nan 8.150 nan 0.000 0.516 917 S N -0.810 114.895 115.700 0.009 0.000 2.525 917 S HA 0.493 4.964 4.470 0.000 0.000 0.278 917 S C 0.487 175.098 174.600 0.019 0.000 1.234 917 S CA -0.298 57.904 58.200 0.004 0.000 1.058 917 S CB 1.602 64.786 63.200 -0.027 0.000 0.983 917 S HN 0.725 nan 8.310 nan 0.000 0.495 918 V N 4.888 124.816 119.914 0.023 0.000 2.530 918 V HA 0.305 4.425 4.120 0.000 0.000 0.282 918 V C -0.074 176.062 176.094 0.070 0.000 1.048 918 V CA -0.297 62.024 62.300 0.036 0.000 0.997 918 V CB 0.576 32.410 31.823 0.018 0.000 0.987 918 V HN 0.653 nan 8.190 nan 0.000 0.477 919 L N 6.128 127.428 121.223 0.127 0.000 2.329 919 L HA 0.595 4.935 4.340 0.000 0.000 0.279 919 L C -0.627 176.387 176.870 0.241 0.000 1.014 919 L CA -0.525 54.444 54.840 0.215 0.000 0.814 919 L CB 1.633 43.918 42.059 0.377 0.000 1.257 919 L HN 0.398 nan 8.230 nan 0.000 0.424 920 L N 3.260 124.580 121.223 0.162 0.000 2.296 920 L HA 0.532 4.873 4.340 0.000 0.000 0.286 920 L C -0.989 175.927 176.870 0.076 0.000 1.023 920 L CA -0.195 54.745 54.840 0.166 0.000 0.812 920 L CB 1.326 43.470 42.059 0.140 0.000 1.223 920 L HN 0.375 nan 8.230 nan 0.000 0.421 921 F N 0.786 120.876 119.950 0.234 0.000 2.532 921 F HA 0.364 4.891 4.527 0.000 0.000 0.321 921 F C -0.126 175.779 175.800 0.175 0.000 1.089 921 F CA -0.688 57.456 58.000 0.240 0.000 0.926 921 F CB 2.037 41.209 39.000 0.287 0.000 1.168 921 F HN 0.322 nan 8.300 nan 0.000 0.459 922 D N 3.097 123.721 120.400 0.373 0.000 2.381 922 D HA 0.504 5.144 4.640 0.000 0.000 0.235 922 D C -0.769 175.705 176.300 0.291 0.000 1.068 922 D CA 0.053 54.210 54.000 0.262 0.000 0.832 922 D CB 1.037 41.954 40.800 0.196 0.000 1.101 922 D HN 0.258 nan 8.370 nan 0.000 0.515 923 I N 2.115 122.787 120.570 0.170 0.000 2.406 923 I HA 0.247 4.417 4.170 0.000 0.000 0.290 923 I C 0.067 176.262 176.117 0.131 0.000 0.999 923 I CA -0.732 60.619 61.300 0.085 0.000 1.124 923 I CB 1.829 39.687 38.000 -0.237 0.000 1.289 923 I HN 0.090 nan 8.210 nan 0.000 0.441 924 E N 6.810 127.134 120.200 0.207 0.000 2.114 924 E HA 0.139 4.489 4.350 0.000 0.000 0.266 924 E C -1.545 175.203 176.600 0.248 0.000 0.896 924 E CA -0.632 55.901 56.400 0.222 0.000 0.750 924 E CB 1.375 31.233 29.700 0.263 0.000 1.121 924 E HN 0.540 nan 8.360 nan 0.000 0.413 925 Y N 6.323 126.648 120.300 0.042 0.000 2.585 925 Y HA 0.133 4.683 4.550 0.000 0.000 0.354 925 Y C 1.060 176.969 175.900 0.015 0.000 1.024 925 Y CA -0.466 57.638 58.100 0.007 0.000 1.321 925 Y CB 0.370 38.803 38.460 -0.046 0.000 1.151 925 Y HN 0.549 nan 8.280 nan 0.000 0.525 926 I N 5.038 125.678 120.570 0.116 0.000 2.286 926 I HA 0.031 4.201 4.170 0.000 0.000 0.245 926 I C 1.393 177.354 176.117 -0.260 0.000 1.104 926 I CA 1.345 62.630 61.300 -0.024 0.000 1.397 926 I CB -0.366 37.669 38.000 0.059 0.000 1.072 926 I HN 0.825 nan 8.210 nan 0.000 0.417 927 G N 0.293 108.903 108.800 -0.317 0.000 2.340 927 G HA2 -0.002 3.958 3.960 0.000 0.000 0.282 927 G HA3 -0.002 3.958 3.960 0.000 0.000 0.282 927 G C -1.167 173.710 174.900 -0.037 0.000 1.312 927 G CA -0.856 43.991 45.100 -0.422 0.000 0.942 927 G HN 0.003 nan 8.290 nan 0.000 0.495 928 K N 0.402 120.770 120.400 -0.053 0.000 2.436 928 K HA 0.542 4.862 4.320 0.000 0.000 0.275 928 K C 0.483 177.078 176.600 -0.009 0.000 0.999 928 K CA 1.102 57.387 56.287 -0.004 0.000 0.980 928 K CB 0.479 32.965 32.500 -0.023 0.000 0.919 928 K HN 2.323 nan 8.250 nan 0.000 0.484 929 A N 0.000 122.814 122.820 -0.011 0.000 2.254 929 A HA 0.000 4.320 4.320 0.000 0.000 0.244 929 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 929 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 929 A HN 0.000 nan 8.150 nan 0.000 0.486