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_J 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 0.000 176.663 176.600 0.105 0.000 0.988 803 K CA 0.000 56.357 56.287 0.116 0.000 0.838 803 K CB 0.000 32.568 32.500 0.113 0.000 1.064 804 E N 2.018 122.266 120.200 0.080 0.000 2.461 804 E HA -0.044 4.307 4.350 0.002 0.000 0.263 804 E C -0.240 176.399 176.600 0.065 0.000 1.143 804 E CA -0.042 56.390 56.400 0.054 0.000 0.994 804 E CB 0.082 29.802 29.700 0.033 0.000 0.973 804 E HN 0.270 nan 8.360 nan 0.000 0.457 805 N N 1.157 119.874 118.700 0.029 0.000 2.483 805 N HA -0.006 4.735 4.740 0.002 0.000 0.264 805 N C -0.931 174.577 175.510 -0.005 0.000 1.197 805 N CA 0.326 53.385 53.050 0.015 0.000 0.927 805 N CB 0.412 38.880 38.487 -0.032 0.000 1.065 805 N HN 0.301 nan 8.380 nan 0.000 0.461 806 K N 1.840 122.259 120.400 0.032 0.000 2.312 806 K HA 0.441 4.762 4.320 0.002 0.000 0.236 806 K C -0.625 176.014 176.600 0.064 0.000 1.079 806 K CA -0.958 55.351 56.287 0.036 0.000 0.900 806 K CB 1.315 33.873 32.500 0.096 0.000 1.297 806 K HN 0.421 nan 8.250 nan 0.000 0.498 807 K N 1.107 121.554 120.400 0.079 0.000 2.385 807 K HA 0.448 4.769 4.320 0.002 0.000 0.248 807 K C -1.438 175.191 176.600 0.048 0.000 0.955 807 K CA -0.605 55.786 56.287 0.172 0.000 0.816 807 K CB 1.144 33.771 32.500 0.211 0.000 1.250 807 K HN 0.424 nan 8.250 nan 0.000 0.434 808 L N 5.455 126.681 121.223 0.005 0.000 2.325 808 L HA 0.468 4.809 4.340 0.002 0.000 0.281 808 L C -0.790 176.107 176.870 0.044 0.000 1.004 808 L CA -0.958 53.836 54.840 -0.077 0.000 0.823 808 L CB 1.319 43.168 42.059 -0.351 0.000 1.236 808 L HN 0.517 nan 8.230 nan 0.000 0.415 809 L N 2.144 123.430 121.223 0.103 0.000 2.331 809 L HA 0.451 4.792 4.340 0.002 0.000 0.275 809 L C 0.190 177.155 176.870 0.158 0.000 1.022 809 L CA -0.675 54.247 54.840 0.136 0.000 0.812 809 L CB 2.260 44.363 42.059 0.074 0.000 1.257 809 L HN 0.625 nan 8.230 nan 0.000 0.435 810 C N 1.924 121.314 119.300 0.149 0.000 2.596 810 C HA 0.019 4.480 4.460 0.002 0.000 0.414 810 C C 2.141 177.087 174.990 -0.073 0.000 1.396 810 C CA -0.183 58.848 59.018 0.022 0.000 1.698 810 C CB 0.097 28.040 27.740 0.338 0.000 2.572 810 C HN 0.945 nan 8.230 nan 0.000 0.604 811 R N 3.634 124.000 120.500 -0.224 0.000 2.133 811 R HA -0.162 4.179 4.340 0.002 0.000 0.245 811 R C 1.961 178.139 176.300 -0.204 0.000 1.137 811 R CA 2.405 58.372 56.100 -0.221 0.000 0.947 811 R CB -0.132 29.990 30.300 -0.296 0.000 0.865 811 R HN 0.883 nan 8.270 nan 0.000 0.437 812 K N -0.695 119.548 120.400 -0.262 0.000 2.074 812 K HA 0.065 4.386 4.320 0.002 0.000 0.214 812 K C 0.723 177.293 176.600 -0.050 0.000 1.029 812 K CA 0.704 56.891 56.287 -0.167 0.000 0.966 812 K CB -0.570 31.813 32.500 -0.196 0.000 0.945 812 K HN 0.363 nan 8.250 nan 0.000 0.453 813 C N 4.189 123.494 119.300 0.009 0.000 2.665 813 C HA 0.125 4.586 4.460 0.002 0.000 0.397 813 C C 0.569 175.603 174.990 0.073 0.000 1.395 813 C CA -0.900 58.150 59.018 0.053 0.000 1.462 813 C CB -1.056 26.739 27.740 0.092 0.000 2.323 813 C HN 0.236 nan 8.230 nan 0.000 0.617 814 K N 3.229 123.655 120.400 0.043 0.000 3.354 814 K HA 0.138 4.460 4.320 0.002 0.000 0.295 814 K C 0.976 177.626 176.600 0.084 0.000 0.831 814 K CA 0.627 56.943 56.287 0.049 0.000 1.056 814 K CB -0.880 31.634 32.500 0.023 0.000 1.090 814 K HN 0.920 nan 8.250 nan 0.000 0.410 815 A N 0.645 123.541 122.820 0.128 0.000 2.293 815 A HA 0.368 4.689 4.320 0.002 0.000 0.302 815 A C 0.439 178.141 177.584 0.197 0.000 1.119 815 A CA -0.688 51.441 52.037 0.154 0.000 0.823 815 A CB 0.607 19.709 19.000 0.170 0.000 1.097 815 A HN 0.437 nan 8.150 nan 0.000 0.491 816 L N 0.030 121.359 121.223 0.178 0.000 2.453 816 L HA 0.214 4.555 4.340 0.002 0.000 0.274 816 L C 1.196 178.222 176.870 0.260 0.000 1.270 816 L CA 1.069 56.013 54.840 0.172 0.000 0.822 816 L CB 0.882 43.017 42.059 0.126 0.000 1.091 816 L HN 0.923 nan 8.230 nan 0.000 0.546 817 A N -0.030 122.907 122.820 0.194 0.000 1.519 817 A HA 0.304 4.625 4.320 0.002 0.000 0.210 817 A C -0.198 177.500 177.584 0.190 0.000 1.889 817 A CA 0.559 52.801 52.037 0.341 0.000 1.478 817 A CB -0.080 19.024 19.000 0.175 0.000 1.432 817 A HN 0.915 nan 8.150 nan 0.000 0.340 818 C N -2.911 116.300 119.300 -0.148 0.000 2.948 818 C HA 0.622 5.083 4.460 0.002 0.000 0.328 818 C C -2.005 172.791 174.990 -0.323 0.000 1.289 818 C CA -1.441 57.361 59.018 -0.359 0.000 1.200 818 C CB -0.458 27.013 27.740 -0.447 0.000 1.341 818 C HN 0.635 nan 8.230 nan 0.000 0.462 819 Y N 1.128 121.376 120.300 -0.086 0.000 2.387 819 Y HA 0.549 5.100 4.550 0.002 0.000 0.336 819 Y C 2.010 177.843 175.900 -0.112 0.000 1.067 819 Y CA -0.135 57.919 58.100 -0.077 0.000 1.114 819 Y CB 1.420 39.864 38.460 -0.027 0.000 1.208 819 Y HN 1.006 nan 8.280 nan 0.000 0.458 820 T N -1.403 113.173 114.554 0.037 0.000 2.760 820 T HA -0.305 4.046 4.350 0.002 0.000 0.269 820 T C 1.906 176.632 174.700 0.043 0.000 1.047 820 T CA 1.499 63.546 62.100 -0.088 0.000 1.139 820 T CB -0.458 68.281 68.868 -0.216 0.000 0.855 820 T HN 0.701 nan 8.240 nan 0.000 0.471 821 A N 1.722 124.595 122.820 0.090 0.000 2.225 821 A HA -0.046 4.275 4.320 0.002 0.000 0.215 821 A C 1.793 179.417 177.584 0.065 0.000 1.164 821 A CA 1.445 53.535 52.037 0.087 0.000 0.710 821 A CB -0.353 18.700 19.000 0.088 0.000 0.780 821 A HN 0.646 nan 8.150 nan 0.000 0.473 822 D N -1.129 119.296 120.400 0.041 0.000 2.433 822 D HA 0.202 4.843 4.640 0.002 0.000 0.211 822 D C -0.008 176.258 176.300 -0.056 0.000 1.114 822 D CA 0.054 54.051 54.000 -0.005 0.000 0.837 822 D CB 0.437 41.223 40.800 -0.024 0.000 0.984 822 D HN 0.162 nan 8.370 nan 0.000 0.505 823 V N 1.827 121.715 119.914 -0.042 0.000 2.607 823 V HA 0.327 4.448 4.120 0.002 0.000 0.289 823 V C 0.528 176.607 176.094 -0.024 0.000 1.053 823 V CA -0.308 61.957 62.300 -0.059 0.000 0.996 823 V CB 1.698 33.524 31.823 0.005 0.000 0.995 823 V HN -0.055 nan 8.190 nan 0.000 0.476 824 R N 2.123 122.562 120.500 -0.103 0.000 2.795 824 R HA 0.691 5.032 4.340 0.002 0.000 0.275 824 R C -1.499 174.596 176.300 -0.342 0.000 0.981 824 R CA -0.731 55.295 56.100 -0.123 0.000 0.917 824 R CB 2.274 32.598 30.300 0.040 0.000 1.202 824 R HN 0.466 nan 8.270 nan 0.000 0.469 825 V N 3.062 122.727 119.914 -0.415 0.000 2.417 825 V HA 0.446 4.567 4.120 0.002 0.000 0.291 825 V C -0.000 175.799 176.094 -0.492 0.000 1.024 825 V CA -0.855 61.018 62.300 -0.712 0.000 0.861 825 V CB 1.577 32.900 31.823 -0.834 0.000 0.985 825 V HN 0.476 nan 8.190 nan 0.000 0.436 826 I N 3.846 124.061 120.570 -0.592 0.000 2.336 826 I HA 0.463 4.634 4.170 0.002 0.000 0.292 826 I C 0.759 176.680 176.117 -0.328 0.000 0.991 826 I CA 0.073 61.035 61.300 -0.564 0.000 1.227 826 I CB 1.007 38.424 38.000 -0.973 0.000 1.366 826 I HN 0.665 nan 8.210 nan 0.000 0.466 827 E N 5.178 125.265 120.200 -0.188 0.000 2.539 827 E HA -0.301 4.050 4.350 0.002 0.000 0.253 827 E C 0.622 177.164 176.600 -0.097 0.000 1.145 827 E CA 1.149 57.523 56.400 -0.043 0.000 0.738 827 E CB -1.314 28.453 29.700 0.112 0.000 1.308 827 E HN 0.880 nan 8.360 nan 0.000 0.409 828 E N -3.481 116.600 120.200 -0.199 0.000 4.250 828 E HA -0.354 3.997 4.350 0.002 0.000 0.325 828 E C 0.937 177.355 176.600 -0.304 0.000 0.640 828 E CA 1.724 57.987 56.400 -0.227 0.000 1.343 828 E CB -1.918 27.709 29.700 -0.121 0.000 1.759 828 E HN 0.692 nan 8.360 nan 0.000 0.401 829 C N -1.044 118.046 119.300 -0.350 0.000 3.512 829 C HA 0.461 4.922 4.460 0.002 0.000 0.276 829 C C 0.177 174.791 174.990 -0.626 0.000 1.592 829 C CA -0.624 58.164 59.018 -0.383 0.000 1.803 829 C CB -0.719 26.845 27.740 -0.294 0.000 2.996 829 C HN 0.246 nan 8.230 nan 0.000 0.590 830 H N 0.162 118.929 119.070 -0.504 0.000 2.589 830 H HA 0.585 5.142 4.556 0.002 0.000 0.335 830 H C -1.373 173.487 175.328 -0.780 0.000 1.019 830 H CA -0.056 55.707 56.048 -0.475 0.000 1.213 830 H CB 0.757 30.215 29.762 -0.506 0.000 1.472 830 H HN 0.317 nan 8.280 nan 0.000 0.508 831 Y N 1.316 121.245 120.300 -0.618 0.000 2.341 831 Y HA 0.475 5.026 4.550 0.002 0.000 0.337 831 Y C 0.770 176.383 175.900 -0.479 0.000 1.014 831 Y CA -0.589 57.090 58.100 -0.701 0.000 1.111 831 Y CB 1.989 39.642 38.460 -1.346 0.000 1.194 831 Y HN 0.539 nan 8.280 nan 0.000 0.462 832 T N 1.763 116.112 114.554 -0.341 0.000 2.888 832 T HA 0.799 5.150 4.350 0.002 0.000 0.288 832 T C -1.594 172.937 174.700 -0.282 0.000 1.063 832 T CA -0.629 61.284 62.100 -0.311 0.000 1.010 832 T CB 1.103 69.729 68.868 -0.403 0.000 1.214 832 T HN 0.315 nan 8.240 nan 0.000 0.533 833 V N 3.524 123.272 119.914 -0.275 0.000 2.487 833 V HA 0.493 4.614 4.120 0.002 0.000 0.298 833 V C 0.263 176.325 176.094 -0.053 0.000 1.028 833 V CA -0.845 61.279 62.300 -0.294 0.000 0.860 833 V CB 1.351 32.674 31.823 -0.834 0.000 0.991 833 V HN 0.784 nan 8.190 nan 0.000 0.427 834 L N 3.147 124.358 121.223 -0.020 0.000 2.505 834 L HA 0.752 5.093 4.340 0.002 0.000 0.226 834 L C 1.078 178.006 176.870 0.098 0.000 1.211 834 L CA 0.338 55.211 54.840 0.056 0.000 0.828 834 L CB 0.193 42.275 42.059 0.037 0.000 1.331 834 L HN 0.939 nan 8.230 nan 0.000 0.513 835 G N 0.124 108.989 108.800 0.108 0.000 2.731 835 G HA2 -0.184 3.777 3.960 0.002 0.000 0.686 835 G HA3 -0.184 3.777 3.960 0.002 0.000 0.686 835 G C -0.075 174.929 174.900 0.174 0.000 1.395 835 G CA -0.189 44.985 45.100 0.123 0.000 0.870 835 G HN 0.766 nan 8.290 nan 0.000 0.591 836 D N 0.803 121.292 120.400 0.148 0.000 2.213 836 D HA 0.057 4.698 4.640 0.002 0.000 0.205 836 D C 2.751 179.150 176.300 0.164 0.000 0.961 836 D CA 1.291 55.383 54.000 0.153 0.000 0.853 836 D CB -0.150 40.715 40.800 0.108 0.000 0.967 836 D HN 0.793 nan 8.370 nan 0.000 0.496 837 A N 1.505 124.416 122.820 0.152 0.000 1.884 837 A HA -0.258 4.063 4.320 0.002 0.000 0.219 837 A C 2.037 179.757 177.584 0.226 0.000 1.197 837 A CA 1.363 53.488 52.037 0.147 0.000 0.637 837 A CB -1.173 17.894 19.000 0.112 0.000 0.827 837 A HN 0.254 nan 8.150 nan 0.000 0.450 838 F N 1.058 121.089 119.950 0.135 0.000 2.161 838 F HA -0.182 4.346 4.527 0.002 0.000 0.300 838 F C 2.074 178.133 175.800 0.433 0.000 1.089 838 F CA 1.971 60.110 58.000 0.232 0.000 1.282 838 F CB -0.340 38.758 39.000 0.163 0.000 1.010 838 F HN 0.228 nan 8.300 nan 0.000 0.485 839 K N 0.043 120.621 120.400 0.297 0.000 2.020 839 K HA -0.278 4.043 4.320 0.002 0.000 0.212 839 K C 1.968 178.465 176.600 -0.171 0.000 1.050 839 K CA 1.960 58.383 56.287 0.227 0.000 0.929 839 K CB -0.607 32.001 32.500 0.180 0.000 0.714 839 K HN 0.351 nan 8.250 nan 0.000 0.443 840 E N 0.268 120.435 120.200 -0.056 0.000 2.510 840 E HA -0.144 4.207 4.350 0.002 0.000 0.202 840 E C 0.809 177.363 176.600 -0.077 0.000 1.072 840 E CA 0.366 56.711 56.400 -0.092 0.000 0.883 840 E CB 0.035 29.725 29.700 -0.017 0.000 0.818 840 E HN 0.316 nan 8.360 nan 0.000 0.548 841 C N -0.011 119.270 119.300 -0.032 0.000 2.865 841 C HA 0.216 4.678 4.460 0.002 0.000 0.280 841 C C 0.283 175.224 174.990 -0.083 0.000 1.255 841 C CA -0.686 58.363 59.018 0.053 0.000 1.705 841 C CB -0.760 27.159 27.740 0.298 0.000 2.080 841 C HN 0.418 nan 8.230 nan 0.000 0.591 842 F N 0.370 120.101 119.950 -0.365 0.000 2.579 842 F HA 0.769 5.297 4.527 0.002 0.000 0.324 842 F C -0.664 174.991 175.800 -0.242 0.000 1.058 842 F CA -1.746 55.982 58.000 -0.454 0.000 0.944 842 F CB 0.772 39.529 39.000 -0.406 0.000 1.245 842 F HN -0.161 nan 8.300 nan 0.000 0.477 843 V N 0.740 120.560 119.914 -0.157 0.000 2.407 843 V HA 0.688 4.809 4.120 0.002 0.000 0.291 843 V C -0.047 176.114 176.094 0.112 0.000 1.018 843 V CA -0.444 61.772 62.300 -0.140 0.000 0.842 843 V CB 0.062 31.808 31.823 -0.128 0.000 0.996 843 V HN 1.157 nan 8.190 nan 0.000 0.426 844 S N 3.979 119.722 115.700 0.070 0.000 2.634 844 S HA 0.793 5.264 4.470 0.002 0.000 0.261 844 S C 0.136 174.816 174.600 0.133 0.000 1.271 844 S CA -0.550 57.779 58.200 0.216 0.000 0.985 844 S CB 1.276 64.566 63.200 0.151 0.000 0.968 844 S HN 1.168 nan 8.310 nan 0.000 0.568 845 R N 0.515 121.122 120.500 0.179 0.000 3.189 845 R HA 0.349 4.690 4.340 0.002 0.000 0.222 845 R C -3.317 173.107 176.300 0.206 0.000 1.735 845 R CA -1.214 54.948 56.100 0.104 0.000 1.129 845 R CB -0.094 30.176 30.300 -0.051 0.000 1.549 845 R HN 0.512 nan 8.270 nan 0.000 0.525 846 P HA -0.115 nan 4.420 nan 0.000 0.258 846 P C -0.660 176.802 177.300 0.270 0.000 1.128 846 P CA 1.013 64.208 63.100 0.159 0.000 0.760 846 P CB 0.254 31.997 31.700 0.070 0.000 0.715 847 H N 3.912 123.021 119.070 0.066 0.000 4.382 847 H HA 0.412 4.969 4.556 0.001 0.000 0.429 847 H C -1.826 173.530 175.328 0.047 0.000 1.194 847 H CA -0.064 56.023 56.048 0.064 0.000 0.703 847 H CB 0.357 30.178 29.762 0.099 0.000 1.005 847 H HN 0.237 nan 8.280 nan 0.000 0.764 848 P HA 0.369 nan 4.420 nan 0.000 0.411 848 P C -0.130 177.258 177.300 0.146 0.000 1.133 848 P CA 0.622 63.869 63.100 0.245 0.000 1.549 848 P CB 2.684 34.480 31.700 0.158 0.000 1.380 849 K N -0.967 119.482 120.400 0.081 0.000 2.999 849 K HA 0.262 4.583 4.320 0.002 0.000 0.295 849 K C -2.402 174.215 176.600 0.029 0.000 2.894 849 K CA 0.417 56.738 56.287 0.056 0.000 1.567 849 K CB -0.948 31.595 32.500 0.072 0.000 3.115 849 K HN 0.106 nan 8.250 nan 0.000 0.312 850 P HA 0.567 nan 4.420 nan 0.000 0.296 850 P C -1.494 175.805 177.300 -0.001 0.000 1.287 850 P CA -0.631 62.463 63.100 -0.011 0.000 0.995 850 P CB 2.875 34.542 31.700 -0.054 0.000 1.423 851 K N -0.901 119.495 120.400 -0.007 0.000 2.208 851 K HA 0.283 4.604 4.320 0.002 0.000 0.241 851 K C 1.303 177.929 176.600 0.043 0.000 1.087 851 K CA -0.646 55.679 56.287 0.064 0.000 0.883 851 K CB 0.820 33.418 32.500 0.163 0.000 1.360 851 K HN 0.204 nan 8.250 nan 0.000 0.496 852 Q N 0.026 119.890 119.800 0.106 0.000 2.187 852 Q HA 0.002 4.343 4.340 0.002 0.000 0.199 852 Q C 0.619 176.700 176.000 0.134 0.000 0.957 852 Q CA 1.041 56.886 55.803 0.071 0.000 0.857 852 Q CB -0.121 28.647 28.738 0.051 0.000 0.929 852 Q HN 0.628 nan 8.270 nan 0.000 0.453 853 F N -0.437 119.410 119.950 -0.173 0.000 2.606 853 F HA -0.378 4.150 4.527 0.001 0.000 0.630 853 F C 0.438 176.148 175.800 -0.149 0.000 0.491 853 F CA 1.624 59.488 58.000 -0.226 0.000 0.689 853 F CB -1.577 37.107 39.000 -0.527 0.000 1.599 853 F HN 0.069 nan 8.300 nan 0.000 0.256 854 S N -1.370 114.359 115.700 0.050 0.000 4.138 854 S HA 0.260 4.731 4.470 0.002 0.000 0.543 854 S C 0.349 175.021 174.600 0.121 0.000 0.714 854 S CA 1.048 59.284 58.200 0.061 0.000 1.195 854 S CB -1.204 62.024 63.200 0.047 0.000 0.677 854 S HN 1.567 nan 8.310 nan 0.000 0.710 855 S N -1.088 114.706 115.700 0.157 0.000 1.863 855 S HA 0.199 4.670 4.470 0.002 0.000 0.094 855 S C -0.242 174.704 174.600 0.577 0.000 0.493 855 S CA 0.133 58.565 58.200 0.387 0.000 1.576 855 S CB -0.452 63.068 63.200 0.533 0.000 0.815 855 S HN 1.768 nan 8.310 nan 0.000 0.286 856 F N 0.704 120.730 119.950 0.127 0.000 2.985 856 F HA 0.879 5.407 4.527 0.002 0.000 0.322 856 F C -1.071 174.721 175.800 -0.014 0.000 1.187 856 F CA -0.927 57.127 58.000 0.089 0.000 0.910 856 F CB 0.859 39.919 39.000 0.100 0.000 1.411 856 F HN 0.196 nan 8.300 nan 0.000 0.492 857 E N 1.539 121.787 120.200 0.079 0.000 2.199 857 E HA 0.300 4.651 4.350 0.002 0.000 0.265 857 E C -1.418 175.144 176.600 -0.063 0.000 0.882 857 E CA -0.884 55.457 56.400 -0.098 0.000 0.759 857 E CB 1.968 31.658 29.700 -0.016 0.000 1.148 857 E HN 0.696 nan 8.360 nan 0.000 0.412 858 K N 3.213 123.455 120.400 -0.263 0.000 2.326 858 K HA 0.153 4.474 4.320 0.002 0.000 0.275 858 K C 0.608 177.194 176.600 -0.022 0.000 1.018 858 K CA -0.184 56.011 56.287 -0.155 0.000 0.962 858 K CB 0.633 32.935 32.500 -0.329 0.000 0.953 858 K HN 0.492 nan 8.250 nan 0.000 0.475 859 R N 1.823 122.365 120.500 0.069 0.000 2.167 859 R HA 0.318 4.660 4.340 0.002 0.000 0.195 859 R C -0.089 176.274 176.300 0.105 0.000 1.027 859 R CA 0.438 56.586 56.100 0.080 0.000 1.114 859 R CB 0.051 30.405 30.300 0.090 0.000 1.075 859 R HN 0.632 nan 8.270 nan 0.000 0.538 860 A N 0.592 123.501 122.820 0.149 0.000 2.515 860 A HA 0.478 4.799 4.320 0.002 0.000 0.292 860 A C -1.334 176.355 177.584 0.177 0.000 1.065 860 A CA -0.759 51.389 52.037 0.184 0.000 0.641 860 A CB 1.000 20.119 19.000 0.198 0.000 1.306 860 A HN -0.002 nan 8.150 nan 0.000 0.441 861 K N -0.059 120.434 120.400 0.155 0.000 2.138 861 K HA 0.622 4.943 4.320 0.002 0.000 0.251 861 K C -0.851 175.771 176.600 0.036 0.000 1.015 861 K CA -0.010 56.283 56.287 0.009 0.000 0.917 861 K CB 0.714 33.118 32.500 -0.161 0.000 1.021 861 K HN 0.498 nan 8.250 nan 0.000 0.485 862 I N 2.196 122.635 120.570 -0.218 0.000 2.433 862 I HA 0.351 4.522 4.170 0.002 0.000 0.292 862 I C -0.903 174.954 176.117 -0.433 0.000 1.001 862 I CA -0.695 60.589 61.300 -0.026 0.000 1.119 862 I CB 0.884 38.940 38.000 0.094 0.000 1.289 862 I HN 0.350 nan 8.210 nan 0.000 0.438 863 F N 3.740 123.659 119.950 -0.052 0.000 2.593 863 F HA 0.391 4.919 4.527 0.002 0.000 0.320 863 F C 0.281 175.666 175.800 -0.691 0.000 1.060 863 F CA -0.946 56.876 58.000 -0.298 0.000 0.940 863 F CB 0.951 39.841 39.000 -0.183 0.000 1.268 863 F HN 0.318 nan 8.300 nan 0.000 0.475 864 C N 1.961 120.781 119.300 -0.800 0.000 2.611 864 C HA 0.441 4.902 4.460 0.002 0.000 0.416 864 C C 1.640 176.372 174.990 -0.431 0.000 1.366 864 C CA 0.301 58.724 59.018 -0.992 0.000 1.761 864 C CB -0.720 26.786 27.740 -0.389 0.000 2.619 864 C HN 0.963 nan 8.230 nan 0.000 0.606 865 A N 6.361 128.954 122.820 -0.378 0.000 1.835 865 A HA -0.002 4.320 4.320 0.002 0.000 0.215 865 A C 1.300 178.817 177.584 -0.113 0.000 1.199 865 A CA 0.838 52.755 52.037 -0.198 0.000 0.615 865 A CB -0.589 18.322 19.000 -0.149 0.000 0.838 865 A HN 0.924 nan 8.150 nan 0.000 0.444 866 R N 1.553 122.019 120.500 -0.056 0.000 2.481 866 R HA 0.010 4.351 4.340 0.002 0.000 0.291 866 R C 0.077 176.361 176.300 -0.027 0.000 0.934 866 R CA 0.414 56.504 56.100 -0.018 0.000 1.116 866 R CB -0.059 30.258 30.300 0.029 0.000 0.895 866 R HN 0.785 nan 8.270 nan 0.000 0.410 867 Q N 2.502 122.287 119.800 -0.026 0.000 2.454 867 Q HA 0.031 4.373 4.340 0.002 0.000 0.247 867 Q C -0.078 175.915 176.000 -0.011 0.000 1.028 867 Q CA -0.592 55.194 55.803 -0.028 0.000 0.910 867 Q CB 0.579 29.299 28.738 -0.030 0.000 1.276 867 Q HN 0.620 nan 8.270 nan 0.000 0.489 868 N N -1.558 117.135 118.700 -0.011 0.000 3.016 868 N HA -0.150 4.591 4.740 0.002 0.000 0.223 868 N C -1.087 174.430 175.510 0.012 0.000 0.922 868 N CA 1.011 54.061 53.050 -0.000 0.000 0.998 868 N CB -1.728 36.760 38.487 0.003 0.000 1.064 868 N HN 0.750 nan 8.380 nan 0.000 0.566 869 C N 1.132 120.443 119.300 0.018 0.000 3.212 869 C HA 0.341 4.802 4.460 0.002 0.000 0.367 869 C C 0.104 175.134 174.990 0.068 0.000 0.979 869 C CA -0.337 58.712 59.018 0.051 0.000 1.283 869 C CB -0.565 27.210 27.740 0.059 0.000 1.644 869 C HN 0.270 nan 8.230 nan 0.000 0.575 870 S N 3.038 118.782 115.700 0.074 0.000 3.324 870 S HA 0.094 4.565 4.470 0.002 0.000 0.229 870 S C 0.051 174.809 174.600 0.263 0.000 1.417 870 S CA 0.056 58.318 58.200 0.103 0.000 1.211 870 S CB -0.878 62.317 63.200 -0.009 0.000 1.157 870 S HN 0.851 nan 8.310 nan 0.000 0.491 871 H N 2.615 121.748 119.070 0.104 0.000 2.975 871 H HA 0.094 4.651 4.556 0.002 0.000 0.303 871 H C 0.062 175.464 175.328 0.122 0.000 1.023 871 H CA -0.585 55.540 56.048 0.129 0.000 1.473 871 H CB 0.087 29.936 29.762 0.147 0.000 1.498 871 H HN 0.158 nan 8.280 nan 0.000 0.549 872 D N 4.463 124.668 120.400 -0.325 0.000 2.359 872 D HA -0.101 4.540 4.640 0.002 0.000 0.273 872 D C 0.088 176.208 176.300 -0.301 0.000 1.362 872 D CA 0.060 53.786 54.000 -0.457 0.000 1.010 872 D CB 0.017 40.599 40.800 -0.364 0.000 1.090 872 D HN 0.536 nan 8.370 nan 0.000 0.521 873 W N 3.436 124.495 121.300 -0.401 0.000 2.436 873 W HA 0.216 4.877 4.660 0.002 0.000 0.284 873 W C 1.668 178.161 176.519 -0.043 0.000 1.225 873 W CA 0.835 58.076 57.345 -0.172 0.000 1.271 873 W CB -0.379 29.122 29.460 0.070 0.000 1.114 873 W HN 0.596 nan 8.180 nan 0.000 0.559 874 G N -0.649 108.195 108.800 0.072 0.000 2.419 874 G HA2 0.262 4.223 3.960 0.002 0.000 0.061 874 G HA3 0.262 4.223 3.960 0.002 0.000 0.061 874 G C -1.031 173.866 174.900 -0.006 0.000 0.907 874 G CA -0.113 45.029 45.100 0.071 0.000 1.174 874 G HN 0.187 nan 8.290 nan 0.000 0.468 875 I N -2.502 118.103 120.570 0.057 0.000 2.984 875 I HA 0.727 4.899 4.170 0.002 0.000 0.303 875 I C -1.417 174.751 176.117 0.085 0.000 1.381 875 I CA -1.134 60.209 61.300 0.071 0.000 0.988 875 I CB 2.457 40.512 38.000 0.092 0.000 1.307 875 I HN 0.609 nan 8.210 nan 0.000 0.460 876 H N 3.173 122.283 119.070 0.066 0.000 2.492 876 H HA 0.856 5.413 4.556 0.002 0.000 0.345 876 H C -1.171 174.201 175.328 0.074 0.000 1.136 876 H CA -0.243 55.849 56.048 0.074 0.000 1.202 876 H CB 2.217 32.067 29.762 0.146 0.000 1.524 876 H HN 0.724 nan 8.280 nan 0.000 0.506 877 V N 1.158 121.247 119.914 0.291 0.000 3.202 877 V HA 0.548 4.669 4.120 0.002 0.000 0.306 877 V C -0.958 175.308 176.094 0.286 0.000 1.283 877 V CA -1.135 61.328 62.300 0.271 0.000 1.065 877 V CB 2.316 34.313 31.823 0.291 0.000 1.079 877 V HN 0.634 nan 8.190 nan 0.000 0.448 878 K N 1.501 122.051 120.400 0.250 0.000 2.449 878 K HA 0.467 4.789 4.320 0.002 0.000 0.257 878 K C -1.985 174.778 176.600 0.273 0.000 0.989 878 K CA -0.468 55.957 56.287 0.230 0.000 0.916 878 K CB 1.553 34.147 32.500 0.158 0.000 1.136 878 K HN 0.780 nan 8.250 nan 0.000 0.439 879 Y N 3.952 124.326 120.300 0.123 0.000 2.330 879 Y HA 0.115 4.666 4.550 0.002 0.000 0.336 879 Y C 0.783 176.819 175.900 0.226 0.000 1.036 879 Y CA -0.007 58.162 58.100 0.116 0.000 1.125 879 Y CB 0.596 38.986 38.460 -0.118 0.000 1.194 879 Y HN 0.689 nan 8.280 nan 0.000 0.469 880 K N 1.441 121.590 120.400 -0.419 0.000 5.335 880 K HA -0.354 3.967 4.320 0.002 0.000 0.272 880 K C 1.129 177.642 176.600 -0.145 0.000 0.665 880 K CA 2.888 58.968 56.287 -0.345 0.000 0.885 880 K CB -1.453 30.769 32.500 -0.462 0.000 0.784 880 K HN 0.765 nan 8.250 nan 0.000 0.859 881 T N 0.912 115.354 114.554 -0.187 0.000 2.990 881 T HA 0.151 4.502 4.350 0.002 0.000 0.237 881 T C 0.781 175.377 174.700 -0.174 0.000 1.009 881 T CA 0.891 62.797 62.100 -0.324 0.000 1.195 881 T CB -0.241 68.199 68.868 -0.713 0.000 0.885 881 T HN 0.221 nan 8.240 nan 0.000 0.424 882 F N 3.224 123.235 119.950 0.101 0.000 2.480 882 F HA 0.359 4.887 4.527 0.002 0.000 0.319 882 F C 0.823 176.708 175.800 0.141 0.000 1.230 882 F CA -1.526 56.561 58.000 0.144 0.000 1.285 882 F CB -0.065 39.069 39.000 0.224 0.000 1.208 882 F HN 0.196 nan 8.300 nan 0.000 0.579 883 E N 2.039 122.469 120.200 0.383 0.000 2.182 883 E HA 0.581 4.932 4.350 0.002 0.000 0.258 883 E C -1.155 175.666 176.600 0.369 0.000 0.879 883 E CA -0.827 55.777 56.400 0.340 0.000 0.754 883 E CB 1.634 31.513 29.700 0.299 0.000 1.162 883 E HN 0.563 nan 8.360 nan 0.000 0.419 884 I N -0.758 119.879 120.570 0.113 0.000 3.145 884 I HA 0.655 4.826 4.170 0.002 0.000 0.313 884 I C -3.051 172.635 176.117 -0.718 0.000 1.122 884 I CA -3.110 58.061 61.300 -0.214 0.000 0.987 884 I CB 1.509 39.355 38.000 -0.257 0.000 1.236 884 I HN 0.321 nan 8.210 nan 0.000 0.453 885 P HA 0.347 nan 4.420 nan 0.000 0.294 885 P C -0.939 176.176 177.300 -0.307 0.000 1.294 885 P CA -0.390 62.339 63.100 -0.619 0.000 0.827 885 P CB 2.106 33.437 31.700 -0.616 0.000 0.992 886 V N 5.574 125.377 119.914 -0.186 0.000 2.304 886 V HA 0.240 4.362 4.120 0.002 0.000 0.278 886 V C 0.783 176.924 176.094 0.078 0.000 1.018 886 V CA -0.745 61.498 62.300 -0.094 0.000 0.814 886 V CB 0.760 32.521 31.823 -0.103 0.000 1.021 886 V HN 0.448 nan 8.190 nan 0.000 0.440 887 I N 1.603 122.252 120.570 0.130 0.000 2.662 887 I HA 0.531 4.702 4.170 0.002 0.000 0.291 887 I C 0.016 176.414 176.117 0.468 0.000 1.046 887 I CA -0.482 61.000 61.300 0.304 0.000 1.361 887 I CB 0.702 38.828 38.000 0.211 0.000 1.429 887 I HN 0.384 nan 8.210 nan 0.000 0.558 888 K N 3.724 124.409 120.400 0.475 0.000 2.185 888 K HA 0.296 4.617 4.320 0.002 0.000 0.269 888 K C 0.471 177.225 176.600 0.257 0.000 0.987 888 K CA -0.687 55.851 56.287 0.417 0.000 0.865 888 K CB 2.463 35.102 32.500 0.232 0.000 1.090 888 K HN 0.598 nan 8.250 nan 0.000 0.450 889 I N 2.450 122.850 120.570 -0.283 0.000 2.614 889 I HA -0.169 4.002 4.170 0.002 0.000 0.258 889 I C 1.873 177.859 176.117 -0.218 0.000 1.189 889 I CA 1.532 62.401 61.300 -0.719 0.000 1.462 889 I CB -0.152 36.793 38.000 -1.758 0.000 1.092 889 I HN 0.731 nan 8.210 nan 0.000 0.442 890 E N -0.424 119.706 120.200 -0.117 0.000 2.478 890 E HA -0.079 4.272 4.350 0.002 0.000 0.198 890 E C 1.179 177.769 176.600 -0.017 0.000 1.046 890 E CA 0.633 57.000 56.400 -0.054 0.000 0.870 890 E CB 0.079 29.765 29.700 -0.023 0.000 0.818 890 E HN 0.418 nan 8.360 nan 0.000 0.527 891 S N -0.067 115.615 115.700 -0.031 0.000 2.583 891 S HA 0.243 4.714 4.470 0.002 0.000 0.239 891 S C -0.782 173.354 174.600 -0.774 0.000 0.966 891 S CA -0.245 57.821 58.200 -0.225 0.000 0.973 891 S CB 0.026 62.996 63.200 -0.384 0.000 0.794 891 S HN 0.133 nan 8.310 nan 0.000 0.463 892 F N -0.657 119.196 119.950 -0.161 0.000 2.950 892 F HA 0.619 5.147 4.527 0.002 0.000 0.327 892 F C -0.703 174.979 175.800 -0.197 0.000 1.197 892 F CA -1.154 56.715 58.000 -0.218 0.000 0.954 892 F CB 1.250 40.060 39.000 -0.317 0.000 1.442 892 F HN -0.332 nan 8.300 nan 0.000 0.509 893 V N 1.874 121.814 119.914 0.044 0.000 2.532 893 V HA 0.386 4.508 4.120 0.002 0.000 0.294 893 V C -1.186 174.857 176.094 -0.086 0.000 1.036 893 V CA -0.828 61.430 62.300 -0.069 0.000 0.876 893 V CB 1.657 33.440 31.823 -0.067 0.000 1.012 893 V HN 0.579 nan 8.190 nan 0.000 0.432 894 V N 4.860 124.667 119.914 -0.179 0.000 2.432 894 V HA 0.664 4.785 4.120 0.002 0.000 0.275 894 V C -0.123 175.884 176.094 -0.146 0.000 1.043 894 V CA 0.203 62.389 62.300 -0.190 0.000 0.925 894 V CB 1.479 33.068 31.823 -0.391 0.000 0.985 894 V HN 1.056 nan 8.190 nan 0.000 0.466 895 E N 4.072 124.230 120.200 -0.072 0.000 2.222 895 E HA 0.329 4.680 4.350 0.002 0.000 0.267 895 E C -1.167 175.419 176.600 -0.023 0.000 0.884 895 E CA -0.754 55.616 56.400 -0.049 0.000 0.764 895 E CB 1.764 31.449 29.700 -0.025 0.000 1.169 895 E HN 0.846 nan 8.360 nan 0.000 0.413 896 D N 5.072 125.459 120.400 -0.023 0.000 2.402 896 D HA 0.120 4.761 4.640 0.002 0.000 0.235 896 D C 1.323 177.615 176.300 -0.013 0.000 1.226 896 D CA 0.000 53.997 54.000 -0.005 0.000 0.918 896 D CB 0.217 41.017 40.800 0.001 0.000 1.043 896 D HN 0.558 nan 8.370 nan 0.000 0.506 897 I N 2.717 123.274 120.570 -0.022 0.000 2.322 897 I HA -0.447 3.724 4.170 0.002 0.000 0.235 897 I C 2.190 178.292 176.117 -0.025 0.000 0.967 897 I CA 1.889 63.167 61.300 -0.035 0.000 1.260 897 I CB -0.452 37.503 38.000 -0.074 0.000 0.968 897 I HN 0.501 nan 8.210 nan 0.000 0.398 898 A N -0.131 122.677 122.820 -0.021 0.000 2.014 898 A HA -0.154 4.167 4.320 0.002 0.000 0.218 898 A C 2.275 179.852 177.584 -0.011 0.000 1.163 898 A CA 2.200 54.228 52.037 -0.015 0.000 0.652 898 A CB -0.770 18.224 19.000 -0.012 0.000 0.808 898 A HN 0.639 nan 8.150 nan 0.000 0.449 899 T N -5.820 108.728 114.554 -0.010 0.000 3.000 899 T HA 0.416 4.768 4.350 0.002 0.000 0.248 899 T C 1.547 176.238 174.700 -0.015 0.000 1.034 899 T CA 1.113 63.206 62.100 -0.011 0.000 1.060 899 T CB 0.247 69.109 68.868 -0.010 0.000 0.983 899 T HN 1.605 nan 8.240 nan 0.000 0.482 900 G N 1.220 110.010 108.800 -0.017 0.000 2.179 900 G HA2 -0.258 3.703 3.960 0.002 0.000 0.260 900 G HA3 -0.258 3.703 3.960 0.002 0.000 0.260 900 G C 0.303 175.184 174.900 -0.031 0.000 0.977 900 G CA 0.187 45.275 45.100 -0.019 0.000 0.641 900 G HN 1.247 nan 8.290 nan 0.000 0.533 901 V N 0.949 120.842 119.914 -0.035 0.000 2.673 901 V HA 0.515 4.637 4.120 0.002 0.000 0.303 901 V C 0.326 176.376 176.094 -0.074 0.000 1.046 901 V CA 0.470 62.739 62.300 -0.052 0.000 1.126 901 V CB 1.047 32.841 31.823 -0.049 0.000 0.934 901 V HN 0.468 nan 8.190 nan 0.000 0.487 902 Q N 4.297 124.039 119.800 -0.097 0.000 2.345 902 Q HA 0.607 4.948 4.340 0.002 0.000 0.268 902 Q C -0.600 175.281 176.000 -0.198 0.000 1.054 902 Q CA -0.541 55.184 55.803 -0.131 0.000 0.835 902 Q CB 2.191 30.865 28.738 -0.107 0.000 1.339 902 Q HN 0.897 nan 8.270 nan 0.000 0.447 903 T N 0.863 115.244 114.554 -0.288 0.000 2.912 903 T HA 0.565 4.916 4.350 0.002 0.000 0.299 903 T C -1.444 172.940 174.700 -0.527 0.000 1.052 903 T CA -0.649 61.176 62.100 -0.459 0.000 0.996 903 T CB 0.718 69.191 68.868 -0.659 0.000 1.070 903 T HN 0.467 nan 8.240 nan 0.000 0.465 904 L N 5.166 126.088 121.223 -0.502 0.000 2.313 904 L HA 0.481 4.823 4.340 0.002 0.000 0.273 904 L C -0.917 175.706 176.870 -0.412 0.000 1.028 904 L CA -0.937 53.678 54.840 -0.375 0.000 0.871 904 L CB 0.322 42.243 42.059 -0.230 0.000 1.242 904 L HN 0.647 nan 8.230 nan 0.000 0.434 905 Y N 0.534 120.666 120.300 -0.280 0.000 2.354 905 Y HA 0.213 4.764 4.550 0.002 0.000 0.322 905 Y C 1.405 177.173 175.900 -0.220 0.000 1.253 905 Y CA -0.233 57.712 58.100 -0.258 0.000 1.272 905 Y CB 1.695 39.952 38.460 -0.338 0.000 1.255 905 Y HN 0.581 nan 8.280 nan 0.000 0.500 906 S N -0.927 114.777 115.700 0.007 0.000 2.632 906 S HA 0.387 4.858 4.470 0.002 0.000 0.237 906 S C -0.214 174.363 174.600 -0.039 0.000 1.037 906 S CA -0.427 57.753 58.200 -0.033 0.000 1.009 906 S CB 0.133 63.324 63.200 -0.015 0.000 0.974 906 S HN 0.586 nan 8.310 nan 0.000 0.544 907 K N 0.195 120.575 120.400 -0.034 0.000 2.581 907 K HA 0.291 4.612 4.320 0.002 0.000 0.249 907 K C -0.996 175.585 176.600 -0.031 0.000 0.966 907 K CA -0.656 55.625 56.287 -0.010 0.000 0.811 907 K CB 1.139 33.671 32.500 0.054 0.000 1.223 907 K HN 0.112 nan 8.250 nan 0.000 0.438 908 W N 2.422 123.674 121.300 -0.080 0.000 2.331 908 W HA -0.216 4.444 4.660 0.002 0.000 0.291 908 W C 2.085 178.546 176.519 -0.096 0.000 1.214 908 W CA 1.190 58.421 57.345 -0.191 0.000 1.228 908 W CB 0.006 29.207 29.460 -0.432 0.000 1.135 908 W HN 0.671 nan 8.180 nan 0.000 0.537 909 K N 0.560 121.079 120.400 0.198 0.000 2.107 909 K HA -0.259 4.062 4.320 0.002 0.000 0.211 909 K C 1.185 177.862 176.600 0.128 0.000 1.049 909 K CA 2.209 58.589 56.287 0.155 0.000 0.927 909 K CB -0.366 32.207 32.500 0.123 0.000 0.714 909 K HN 0.106 nan 8.250 nan 0.000 0.452 910 D N -0.508 119.910 120.400 0.030 0.000 2.333 910 D HA -0.075 4.566 4.640 0.002 0.000 0.208 910 D C 0.260 176.293 176.300 -0.445 0.000 0.984 910 D CA 0.182 54.123 54.000 -0.097 0.000 0.873 910 D CB -0.040 40.800 40.800 0.067 0.000 0.935 910 D HN 0.103 nan 8.370 nan 0.000 0.521 911 F N 2.716 122.217 119.950 -0.747 0.000 2.444 911 F HA 0.178 4.706 4.527 0.002 0.000 0.360 911 F C -0.230 175.433 175.800 -0.229 0.000 1.106 911 F CA -1.099 56.257 58.000 -1.074 0.000 1.170 911 F CB -0.422 37.842 39.000 -1.227 0.000 1.113 911 F HN -0.113 nan 8.300 nan 0.000 0.521 912 H N 7.862 127.134 119.070 0.336 0.000 2.623 912 H HA 0.447 5.005 4.556 0.002 0.000 0.299 912 H C -0.703 174.714 175.328 0.148 0.000 1.052 912 H CA -0.524 55.586 56.048 0.104 0.000 1.231 912 H CB 0.647 30.470 29.762 0.101 0.000 1.389 912 H HN 0.517 nan 8.280 nan 0.000 0.469 913 F N -1.329 118.537 119.950 -0.141 0.000 2.754 913 F HA 0.361 4.889 4.527 0.002 0.000 0.320 913 F C -0.403 175.322 175.800 -0.125 0.000 1.156 913 F CA -1.587 56.319 58.000 -0.156 0.000 0.950 913 F CB 0.973 39.743 39.000 -0.383 0.000 1.388 913 F HN 0.086 nan 8.300 nan 0.000 0.485 914 E N 1.955 122.125 120.200 -0.050 0.000 2.059 914 E HA 0.057 4.408 4.350 0.002 0.000 0.262 914 E C -0.870 175.559 176.600 -0.285 0.000 1.230 914 E CA 0.195 56.514 56.400 -0.135 0.000 0.951 914 E CB 0.240 29.943 29.700 0.006 0.000 1.038 914 E HN 0.471 nan 8.360 nan 0.000 0.425 915 K N 3.992 124.081 120.400 -0.519 0.000 2.219 915 K HA 0.210 4.531 4.320 0.002 0.000 0.280 915 K C 0.076 176.528 176.600 -0.247 0.000 1.104 915 K CA -0.503 55.501 56.287 -0.471 0.000 0.925 915 K CB 0.618 32.799 32.500 -0.531 0.000 1.261 915 K HN 0.229 nan 8.250 nan 0.000 0.445 916 I N 4.808 125.287 120.570 -0.152 0.000 2.416 916 I HA 0.156 4.327 4.170 0.002 0.000 0.288 916 I C -2.137 173.892 176.117 -0.147 0.000 1.051 916 I CA -3.294 57.932 61.300 -0.123 0.000 1.375 916 I CB 0.140 38.096 38.000 -0.073 0.000 1.407 916 I HN 0.204 nan 8.210 nan 0.000 0.516 917 P HA 0.024 nan 4.420 nan 0.000 0.268 917 P C -0.211 177.040 177.300 -0.081 0.000 1.204 917 P CA -0.186 62.837 63.100 -0.128 0.000 0.768 917 P CB 0.286 31.924 31.700 -0.104 0.000 0.842 918 F N 3.520 123.327 119.950 -0.238 0.000 2.607 918 F HA 0.084 4.612 4.527 0.002 0.000 0.374 918 F C 0.515 176.230 175.800 -0.141 0.000 1.104 918 F CA 0.484 58.347 58.000 -0.227 0.000 1.296 918 F CB 0.062 38.880 39.000 -0.304 0.000 1.085 918 F HN 0.203 nan 8.300 nan 0.000 0.584 919 D N 7.961 127.866 120.400 -0.825 0.000 2.505 919 D HA 0.338 4.979 4.640 0.002 0.000 0.250 919 D C -2.094 173.730 176.300 -0.794 0.000 1.164 919 D CA -2.178 51.467 54.000 -0.592 0.000 0.870 919 D CB 1.940 42.549 40.800 -0.318 0.000 1.160 919 D HN 0.201 nan 8.370 nan 0.000 0.549 920 P HA -0.061 nan 4.420 nan 0.000 0.219 920 P C 1.168 178.459 177.300 -0.016 0.000 1.146 920 P CA 1.099 64.103 63.100 -0.161 0.000 0.808 920 P CB 0.294 32.160 31.700 0.276 0.000 0.779 921 A N -0.354 122.420 122.820 -0.076 0.000 1.896 921 A HA -0.271 4.050 4.320 0.002 0.000 0.220 921 A C 1.722 179.289 177.584 -0.028 0.000 1.206 921 A CA 1.853 53.869 52.037 -0.036 0.000 0.647 921 A CB -1.235 17.729 19.000 -0.061 0.000 0.828 921 A HN 0.206 nan 8.150 nan 0.000 0.455 922 E N -1.470 118.672 120.200 -0.096 0.000 4.517 922 E HA 0.418 4.769 4.350 0.002 0.000 0.408 922 E C 0.229 176.821 176.600 -0.012 0.000 1.456 922 E CA 0.005 56.367 56.400 -0.063 0.000 2.449 922 E CB -0.003 29.633 29.700 -0.105 0.000 1.556 922 E HN 0.326 nan 8.360 nan 0.000 0.781 923 M N 0.000 119.603 119.600 0.004 0.000 2.572 923 M HA 0.000 4.481 4.480 0.002 0.000 0.227 923 M CA 0.000 55.359 55.300 0.099 0.000 0.988 923 M CB 0.000 32.669 32.600 0.115 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411