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 2qfb_1_E 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 0.000 176.644 176.600 0.073 0.000 0.988 803 K CA 0.000 56.328 56.287 0.069 0.000 0.838 803 K CB 0.000 32.536 32.500 0.060 0.000 1.064 804 E N 2.647 122.890 120.200 0.072 0.000 2.437 804 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 804 E C 0.067 176.707 176.600 0.068 0.000 1.030 804 E CA 0.079 56.516 56.400 0.061 0.000 0.934 804 E CB 0.254 29.984 29.700 0.050 0.000 0.943 804 E HN 0.302 nan 8.360 nan 0.000 0.444 805 N N 1.540 120.272 118.700 0.054 0.000 2.424 805 N HA 0.089 4.829 4.740 -0.000 0.000 0.257 805 N C -0.926 174.581 175.510 -0.005 0.000 1.250 805 N CA 0.166 53.244 53.050 0.046 0.000 0.946 805 N CB 0.685 39.223 38.487 0.085 0.000 1.175 805 N HN 0.251 nan 8.380 nan 0.000 0.477 806 K N 0.303 120.670 120.400 -0.055 0.000 2.533 806 K HA 0.379 4.699 4.320 -0.000 0.000 0.272 806 K C -1.084 175.365 176.600 -0.252 0.000 0.985 806 K CA -0.862 55.354 56.287 -0.117 0.000 0.876 806 K CB 1.712 34.214 32.500 0.003 0.000 1.452 806 K HN 0.397 nan 8.250 nan 0.000 0.439 807 K N 1.094 121.321 120.400 -0.288 0.000 2.098 807 K HA 0.514 4.834 4.320 -0.000 0.000 0.258 807 K C -0.746 175.794 176.600 -0.101 0.000 0.973 807 K CA -0.591 55.512 56.287 -0.307 0.000 0.898 807 K CB 0.881 33.203 32.500 -0.296 0.000 1.057 807 K HN 0.291 nan 8.250 nan 0.000 0.447 808 L N 4.179 125.411 121.223 0.015 0.000 2.372 808 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 808 L C -0.921 176.077 176.870 0.214 0.000 0.989 808 L CA -0.645 54.261 54.840 0.110 0.000 0.841 808 L CB 0.727 42.828 42.059 0.069 0.000 1.225 808 L HN 0.396 nan 8.230 nan 0.000 0.414 809 L N 1.873 123.163 121.223 0.112 0.000 2.352 809 L HA 0.476 4.816 4.340 -0.000 0.000 0.269 809 L C 0.299 177.114 176.870 -0.092 0.000 1.034 809 L CA -0.717 54.149 54.840 0.044 0.000 0.806 809 L CB 2.187 44.249 42.059 0.005 0.000 1.244 809 L HN 0.612 nan 8.230 nan 0.000 0.447 810 C N 1.546 120.773 119.300 -0.122 0.000 2.648 810 C HA 0.084 4.544 4.460 -0.000 0.000 0.415 810 C C 2.067 176.947 174.990 -0.183 0.000 1.366 810 C CA -0.356 58.528 59.018 -0.224 0.000 1.756 810 C CB 0.040 27.855 27.740 0.125 0.000 2.549 810 C HN 0.942 nan 8.230 nan 0.000 0.597 811 R N 3.540 123.902 120.500 -0.231 0.000 2.153 811 R HA -0.211 4.128 4.340 -0.000 0.000 0.252 811 R C 2.127 178.293 176.300 -0.222 0.000 1.158 811 R CA 2.801 58.790 56.100 -0.185 0.000 0.975 811 R CB -0.103 30.122 30.300 -0.126 0.000 0.871 811 R HN 0.940 nan 8.270 nan 0.000 0.450 812 K N -1.284 118.917 120.400 -0.332 0.000 2.167 812 K HA -0.008 4.312 4.320 -0.000 0.000 0.214 812 K C 2.060 178.590 176.600 -0.116 0.000 1.024 812 K CA 0.769 56.915 56.287 -0.234 0.000 0.951 812 K CB -0.898 31.419 32.500 -0.305 0.000 0.907 812 K HN 0.292 nan 8.250 nan 0.000 0.459 813 C N 2.160 121.414 119.300 -0.076 0.000 2.434 813 C HA 0.210 4.670 4.460 -0.000 0.000 0.298 813 C C 0.447 175.434 174.990 -0.004 0.000 1.495 813 C CA -0.373 58.635 59.018 -0.018 0.000 1.756 813 C CB -1.513 26.239 27.740 0.021 0.000 1.647 813 C HN 0.529 nan 8.230 nan 0.000 0.579 814 K N -0.245 120.138 120.400 -0.029 0.000 2.850 814 K HA -0.247 4.073 4.320 -0.000 0.000 0.254 814 K C 0.530 177.144 176.600 0.023 0.000 0.991 814 K CA 1.295 57.571 56.287 -0.019 0.000 0.751 814 K CB -2.381 30.103 32.500 -0.026 0.000 1.215 814 K HN 1.048 nan 8.250 nan 0.000 0.473 815 A N 0.818 123.674 122.820 0.061 0.000 2.462 815 A HA 0.318 4.638 4.320 -0.000 0.000 0.243 815 A C 0.482 178.153 177.584 0.146 0.000 1.076 815 A CA -0.512 51.589 52.037 0.108 0.000 0.773 815 A CB 0.330 19.414 19.000 0.141 0.000 1.010 815 A HN 0.285 nan 8.150 nan 0.000 0.493 816 L N 2.071 123.391 121.223 0.161 0.000 2.456 816 L HA 0.438 4.777 4.340 -0.000 0.000 0.272 816 L C 0.946 178.003 176.870 0.311 0.000 1.189 816 L CA 1.420 56.387 54.840 0.212 0.000 0.846 816 L CB 0.971 43.167 42.059 0.228 0.000 1.111 816 L HN 0.813 nan 8.230 nan 0.000 0.475 817 A N 3.670 126.717 122.820 0.378 0.000 1.975 817 A HA 0.469 4.789 4.320 -0.000 0.000 0.197 817 A C 0.447 178.432 177.584 0.668 0.000 1.537 817 A CA 0.690 53.057 52.037 0.550 0.000 0.972 817 A CB -0.275 19.020 19.000 0.493 0.000 1.019 817 A HN 1.044 nan 8.150 nan 0.000 0.488 818 C N -4.116 115.501 119.300 0.528 0.000 3.167 818 C HA 0.732 5.192 4.460 -0.000 0.000 0.348 818 C C -1.691 173.659 174.990 0.599 0.000 1.394 818 C CA -1.392 57.919 59.018 0.487 0.000 1.204 818 C CB -0.235 27.663 27.740 0.262 0.000 1.467 818 C HN 0.375 nan 8.230 nan 0.000 0.446 819 Y N 0.192 120.511 120.300 0.031 0.000 2.602 819 Y HA 0.642 5.192 4.550 -0.000 0.000 0.330 819 Y C 1.740 177.595 175.900 -0.075 0.000 1.114 819 Y CA -0.425 57.670 58.100 -0.007 0.000 1.182 819 Y CB 1.195 39.665 38.460 0.017 0.000 1.305 819 Y HN 0.911 nan 8.280 nan 0.000 0.502 820 T N -3.210 111.364 114.554 0.034 0.000 3.148 820 T HA 0.205 4.555 4.350 -0.000 0.000 0.253 820 T C 1.320 176.039 174.700 0.032 0.000 1.134 820 T CA 0.636 62.663 62.100 -0.121 0.000 1.051 820 T CB -0.238 68.408 68.868 -0.369 0.000 0.959 820 T HN 0.577 nan 8.240 nan 0.000 0.525 821 A N 1.514 124.391 122.820 0.095 0.000 2.178 821 A HA 0.181 4.500 4.320 -0.000 0.000 0.211 821 A C 1.440 179.053 177.584 0.048 0.000 1.157 821 A CA 0.329 52.416 52.037 0.084 0.000 0.780 821 A CB 0.033 19.095 19.000 0.104 0.000 0.828 821 A HN 0.425 nan 8.150 nan 0.000 0.476 822 D N -0.140 120.284 120.400 0.040 0.000 2.463 822 D HA 0.265 4.905 4.640 -0.000 0.000 0.224 822 D C -0.215 176.062 176.300 -0.038 0.000 1.174 822 D CA 0.205 54.203 54.000 -0.003 0.000 0.829 822 D CB 0.678 41.474 40.800 -0.006 0.000 0.993 822 D HN 0.126 nan 8.370 nan 0.000 0.497 823 V N 0.960 120.870 119.914 -0.006 0.000 2.713 823 V HA 0.552 4.671 4.120 -0.000 0.000 0.307 823 V C 0.259 176.365 176.094 0.020 0.000 1.052 823 V CA -0.621 61.677 62.300 -0.003 0.000 0.967 823 V CB 2.268 34.139 31.823 0.079 0.000 1.019 823 V HN -0.039 nan 8.190 nan 0.000 0.459 824 R N 1.507 121.994 120.500 -0.022 0.000 2.626 824 R HA 0.582 4.922 4.340 -0.000 0.000 0.274 824 R C -1.628 174.556 176.300 -0.193 0.000 1.031 824 R CA -0.615 55.448 56.100 -0.061 0.000 0.898 824 R CB 2.033 32.322 30.300 -0.018 0.000 1.222 824 R HN 0.491 nan 8.270 nan 0.000 0.455 825 V N 2.710 122.443 119.914 -0.302 0.000 2.472 825 V HA 0.585 4.705 4.120 -0.000 0.000 0.290 825 V C 0.607 176.482 176.094 -0.364 0.000 1.037 825 V CA -0.771 61.173 62.300 -0.593 0.000 0.908 825 V CB 1.778 33.139 31.823 -0.771 0.000 0.985 825 V HN 0.560 nan 8.190 nan 0.000 0.454 826 I N 2.853 123.171 120.570 -0.420 0.000 2.382 826 I HA 0.440 4.610 4.170 -0.000 0.000 0.286 826 I C 0.342 176.333 176.117 -0.210 0.000 1.002 826 I CA -0.356 60.696 61.300 -0.413 0.000 1.135 826 I CB 1.465 39.011 38.000 -0.757 0.000 1.288 826 I HN 0.839 nan 8.210 nan 0.000 0.448 827 E N 4.809 124.935 120.200 -0.124 0.000 2.553 827 E HA -0.234 4.116 4.350 -0.000 0.000 0.264 827 E C 0.525 177.073 176.600 -0.087 0.000 1.068 827 E CA 1.059 57.449 56.400 -0.018 0.000 0.774 827 E CB -1.078 28.685 29.700 0.105 0.000 1.349 827 E HN 0.827 nan 8.360 nan 0.000 0.404 828 E N -3.364 116.727 120.200 -0.181 0.000 3.904 828 E HA -0.387 3.963 4.350 -0.000 0.000 0.316 828 E C 0.723 177.116 176.600 -0.345 0.000 0.643 828 E CA 1.552 57.809 56.400 -0.238 0.000 1.129 828 E CB -1.954 27.661 29.700 -0.141 0.000 1.635 828 E HN 0.711 nan 8.360 nan 0.000 0.424 829 C N -1.279 117.768 119.300 -0.422 0.000 3.359 829 C HA 0.482 4.941 4.460 -0.000 0.000 0.258 829 C C -0.056 174.445 174.990 -0.815 0.000 1.840 829 C CA -0.685 58.022 59.018 -0.519 0.000 1.746 829 C CB -0.711 26.799 27.740 -0.383 0.000 3.306 829 C HN 0.248 nan 8.230 nan 0.000 0.485 830 H N 0.169 118.918 119.070 -0.535 0.000 2.906 830 H HA 0.558 5.114 4.556 -0.000 0.000 0.324 830 H C -1.276 173.606 175.328 -0.744 0.000 0.973 830 H CA -0.067 55.713 56.048 -0.447 0.000 1.321 830 H CB 0.714 30.359 29.762 -0.194 0.000 1.535 830 H HN 0.362 nan 8.280 nan 0.000 0.518 831 Y N 1.293 121.270 120.300 -0.538 0.000 2.334 831 Y HA 0.513 5.063 4.550 -0.000 0.000 0.328 831 Y C 0.870 176.508 175.900 -0.436 0.000 1.130 831 Y CA -0.402 57.325 58.100 -0.620 0.000 1.163 831 Y CB 2.012 39.747 38.460 -1.208 0.000 1.207 831 Y HN 0.505 nan 8.280 nan 0.000 0.471 832 T N 1.229 115.638 114.554 -0.242 0.000 2.865 832 T HA 0.661 5.011 4.350 -0.000 0.000 0.294 832 T C -1.746 172.805 174.700 -0.248 0.000 1.119 832 T CA -0.692 61.256 62.100 -0.253 0.000 1.007 832 T CB 1.027 69.751 68.868 -0.241 0.000 1.225 832 T HN 0.301 nan 8.240 nan 0.000 0.515 833 V N 3.932 123.648 119.914 -0.330 0.000 2.313 833 V HA 0.413 4.533 4.120 -0.000 0.000 0.278 833 V C 0.432 176.466 176.094 -0.100 0.000 1.017 833 V CA -0.705 61.390 62.300 -0.342 0.000 0.823 833 V CB 0.974 32.263 31.823 -0.889 0.000 1.010 833 V HN 0.749 nan 8.190 nan 0.000 0.443 834 L N 5.502 126.697 121.223 -0.047 0.000 2.449 834 L HA 0.451 4.790 4.340 -0.000 0.000 0.266 834 L C 0.929 177.828 176.870 0.049 0.000 1.321 834 L CA 0.469 55.314 54.840 0.008 0.000 1.194 834 L CB -0.562 41.477 42.059 -0.035 0.000 1.384 834 L HN 0.861 nan 8.230 nan 0.000 0.438 835 G N 0.617 109.494 108.800 0.129 0.000 2.673 835 G HA2 0.363 4.323 3.960 -0.000 0.000 0.292 835 G HA3 0.363 4.323 3.960 -0.000 0.000 0.292 835 G C -0.736 174.323 174.900 0.265 0.000 1.450 835 G CA -0.461 44.748 45.100 0.180 0.000 0.837 835 G HN 0.325 nan 8.290 nan 0.000 0.505 836 D N 0.432 120.955 120.400 0.204 0.000 2.369 836 D HA 0.185 4.825 4.640 -0.000 0.000 0.231 836 D C 2.593 179.011 176.300 0.196 0.000 0.967 836 D CA 1.053 55.165 54.000 0.186 0.000 0.905 836 D CB -0.145 40.725 40.800 0.117 0.000 1.044 836 D HN 0.535 nan 8.370 nan 0.000 0.487 837 A N 0.833 123.758 122.820 0.174 0.000 1.903 837 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 837 A C 2.052 179.785 177.584 0.248 0.000 1.191 837 A CA 1.478 53.613 52.037 0.163 0.000 0.638 837 A CB -1.294 17.784 19.000 0.130 0.000 0.823 837 A HN 0.266 nan 8.150 nan 0.000 0.451 838 F N 0.975 121.066 119.950 0.236 0.000 2.154 838 F HA -0.206 4.321 4.527 -0.000 0.000 0.301 838 F C 2.116 178.272 175.800 0.593 0.000 1.087 838 F CA 2.200 60.433 58.000 0.388 0.000 1.274 838 F CB -0.226 38.968 39.000 0.325 0.000 1.009 838 F HN 0.207 nan 8.300 nan 0.000 0.485 839 K N -0.340 120.322 120.400 0.437 0.000 2.152 839 K HA -0.240 4.080 4.320 -0.000 0.000 0.206 839 K C 1.679 178.128 176.600 -0.252 0.000 1.048 839 K CA 1.675 58.062 56.287 0.167 0.000 0.933 839 K CB -0.314 32.277 32.500 0.151 0.000 0.721 839 K HN 0.240 nan 8.250 nan 0.000 0.447 840 E N -0.141 120.023 120.200 -0.060 0.000 2.476 840 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 840 E C 0.352 176.906 176.600 -0.077 0.000 1.064 840 E CA 0.248 56.592 56.400 -0.093 0.000 0.866 840 E CB 0.133 29.824 29.700 -0.016 0.000 0.952 840 E HN 0.246 nan 8.360 nan 0.000 0.492 841 C N 0.168 119.438 119.300 -0.049 0.000 3.183 841 C HA 0.364 4.824 4.460 -0.000 0.000 0.285 841 C C -0.088 174.820 174.990 -0.137 0.000 1.313 841 C CA -0.735 58.288 59.018 0.008 0.000 1.711 841 C CB -1.189 26.671 27.740 0.199 0.000 2.135 841 C HN 0.430 nan 8.230 nan 0.000 0.651 842 F N 0.081 119.804 119.950 -0.378 0.000 2.629 842 F HA 0.850 5.377 4.527 0.000 0.000 0.316 842 F C -0.928 174.744 175.800 -0.212 0.000 1.081 842 F CA -1.701 56.024 58.000 -0.459 0.000 0.954 842 F CB 0.908 39.643 39.000 -0.440 0.000 1.337 842 F HN -0.150 nan 8.300 nan 0.000 0.474 843 V N -0.423 119.433 119.914 -0.096 0.000 2.841 843 V HA 0.849 4.969 4.120 -0.000 0.000 0.310 843 V C -0.399 175.772 176.094 0.129 0.000 1.090 843 V CA -0.421 61.817 62.300 -0.103 0.000 0.930 843 V CB 0.777 32.524 31.823 -0.125 0.000 1.014 843 V HN 1.283 nan 8.190 nan 0.000 0.425 844 S N 3.405 119.153 115.700 0.081 0.000 2.707 844 S HA 0.803 5.272 4.470 -0.000 0.000 0.276 844 S C -0.041 174.564 174.600 0.008 0.000 1.179 844 S CA -0.880 57.408 58.200 0.147 0.000 0.992 844 S CB 1.488 64.751 63.200 0.104 0.000 1.030 844 S HN 0.911 nan 8.310 nan 0.000 0.554 845 R N 0.396 120.873 120.500 -0.038 0.000 2.994 845 R HA 0.239 4.579 4.340 -0.000 0.000 0.219 845 R C -3.159 172.894 176.300 -0.411 0.000 1.645 845 R CA -1.117 54.803 56.100 -0.301 0.000 1.362 845 R CB 1.118 31.060 30.300 -0.597 0.000 1.572 845 R HN 0.458 nan 8.270 nan 0.000 0.659 846 P HA -0.138 nan 4.420 nan 0.000 0.249 846 P C -0.346 177.038 177.300 0.139 0.000 1.140 846 P CA 1.181 64.288 63.100 0.012 0.000 0.803 846 P CB 0.264 31.988 31.700 0.041 0.000 0.745 847 H N 2.040 121.175 119.070 0.108 0.000 4.025 847 H HA 0.238 4.794 4.556 -0.000 0.000 0.129 847 H C -1.177 174.203 175.328 0.086 0.000 1.189 847 H CA -0.538 55.566 56.048 0.094 0.000 1.007 847 H CB -0.990 28.845 29.762 0.120 0.000 1.335 847 H HN 0.293 nan 8.280 nan 0.000 0.302 848 P HA -0.021 nan 4.420 nan 0.000 0.271 848 P C 0.165 177.537 177.300 0.121 0.000 1.233 848 P CA 0.258 63.456 63.100 0.163 0.000 0.795 848 P CB 1.149 32.956 31.700 0.177 0.000 0.936 849 K N 1.139 121.589 120.400 0.083 0.000 1.980 849 K HA -0.167 4.153 4.320 -0.000 0.000 0.223 849 K C -0.720 175.895 176.600 0.024 0.000 1.052 849 K CA 2.017 58.330 56.287 0.043 0.000 0.974 849 K CB -1.485 31.027 32.500 0.021 0.000 0.734 849 K HN 0.583 nan 8.250 nan 0.000 0.447 850 P HA 0.118 nan 4.420 nan 0.000 0.207 850 P C -0.547 176.686 177.300 -0.111 0.000 1.060 850 P CA 0.514 63.622 63.100 0.014 0.000 1.006 850 P CB 1.028 32.820 31.700 0.153 0.000 0.832 851 K N -1.051 119.110 120.400 -0.400 0.000 2.703 851 K HA 0.143 4.463 4.320 -0.000 0.000 0.285 851 K C -1.274 174.851 176.600 -0.790 0.000 1.014 851 K CA -0.477 55.516 56.287 -0.491 0.000 0.858 851 K CB 0.945 33.237 32.500 -0.346 0.000 1.467 851 K HN -0.348 nan 8.250 nan 0.000 0.383 852 Q N 3.849 123.394 119.800 -0.425 0.000 2.844 852 Q HA 0.162 4.501 4.340 -0.000 0.000 0.235 852 Q C -0.736 175.120 176.000 -0.241 0.000 1.336 852 Q CA -0.050 55.572 55.803 -0.302 0.000 1.026 852 Q CB -0.624 28.031 28.738 -0.138 0.000 1.513 852 Q HN 0.352 nan 8.270 nan 0.000 0.577 853 F N -0.054 119.874 119.950 -0.036 0.000 2.460 853 F HA -0.005 4.522 4.527 -0.000 0.000 0.292 853 F C 1.685 177.301 175.800 -0.306 0.000 1.280 853 F CA -0.213 57.693 58.000 -0.157 0.000 1.306 853 F CB -0.483 38.407 39.000 -0.183 0.000 1.316 853 F HN 0.250 nan 8.300 nan 0.000 0.523 854 S N -0.788 114.797 115.700 -0.191 0.000 2.617 854 S HA 0.380 4.850 4.470 -0.000 0.000 0.269 854 S C 0.684 174.926 174.600 -0.597 0.000 1.292 854 S CA -0.119 57.913 58.200 -0.278 0.000 1.010 854 S CB 1.085 64.186 63.200 -0.163 0.000 0.944 854 S HN 1.309 nan 8.310 nan 0.000 0.536 855 S N -0.341 115.197 115.700 -0.270 0.000 2.884 855 S HA -0.262 4.208 4.470 -0.000 0.000 0.274 855 S C 0.177 174.842 174.600 0.108 0.000 1.308 855 S CA 1.584 59.744 58.200 -0.066 0.000 1.340 855 S CB -2.829 60.350 63.200 -0.035 0.000 1.657 855 S HN 2.096 nan 8.310 nan 0.000 0.699 856 F N -2.371 117.630 119.950 0.084 0.000 2.944 856 F HA 0.780 5.307 4.527 0.000 0.000 0.324 856 F C -1.030 174.810 175.800 0.066 0.000 1.151 856 F CA -0.753 57.296 58.000 0.081 0.000 0.883 856 F CB 0.772 39.808 39.000 0.060 0.000 1.341 856 F HN 0.170 nan 8.300 nan 0.000 0.456 857 E N 2.136 122.583 120.200 0.411 0.000 2.224 857 E HA 0.357 4.707 4.350 -0.000 0.000 0.265 857 E C -0.785 175.965 176.600 0.251 0.000 0.878 857 E CA -0.738 55.789 56.400 0.212 0.000 0.759 857 E CB 2.210 31.957 29.700 0.079 0.000 1.164 857 E HN 0.696 nan 8.360 nan 0.000 0.414 858 K N 2.147 122.681 120.400 0.222 0.000 2.879 858 K HA 0.017 4.337 4.320 -0.000 0.000 0.324 858 K C 1.023 177.711 176.600 0.145 0.000 1.081 858 K CA 0.990 57.413 56.287 0.227 0.000 1.003 858 K CB 0.235 32.902 32.500 0.277 0.000 0.988 858 K HN 0.646 nan 8.250 nan 0.000 0.446 859 R N -2.729 117.855 120.500 0.140 0.000 2.625 859 R HA 0.041 4.381 4.340 -0.000 0.000 0.028 859 R C -1.608 174.760 176.300 0.114 0.000 0.822 859 R CA 0.663 56.828 56.100 0.108 0.000 3.327 859 R CB -0.621 29.739 30.300 0.101 0.000 0.795 859 R HN 0.508 nan 8.270 nan 0.000 0.561 860 A N 1.414 124.318 122.820 0.140 0.000 2.337 860 A HA 0.697 5.017 4.320 -0.000 0.000 0.331 860 A C -1.267 176.426 177.584 0.182 0.000 1.137 860 A CA -0.400 51.721 52.037 0.141 0.000 0.807 860 A CB 1.611 20.687 19.000 0.128 0.000 1.250 860 A HN 0.224 nan 8.150 nan 0.000 0.468 861 K N 2.522 123.028 120.400 0.177 0.000 2.367 861 K HA 0.496 4.816 4.320 -0.000 0.000 0.263 861 K C -0.493 176.219 176.600 0.187 0.000 1.000 861 K CA -0.434 55.941 56.287 0.147 0.000 0.891 861 K CB 0.429 33.037 32.500 0.180 0.000 1.117 861 K HN 0.709 nan 8.250 nan 0.000 0.443 862 I N 1.146 121.778 120.570 0.103 0.000 2.519 862 I HA 0.407 4.576 4.170 -0.000 0.000 0.287 862 I C -0.929 175.101 176.117 -0.145 0.000 1.047 862 I CA -0.398 61.028 61.300 0.211 0.000 1.381 862 I CB 0.349 38.535 38.000 0.311 0.000 1.417 862 I HN 0.300 nan 8.210 nan 0.000 0.540 863 F N 4.025 123.939 119.950 -0.060 0.000 2.611 863 F HA 0.435 4.962 4.527 0.000 0.000 0.324 863 F C 0.144 175.546 175.800 -0.663 0.000 1.061 863 F CA -1.111 56.721 58.000 -0.281 0.000 0.954 863 F CB 1.104 40.010 39.000 -0.156 0.000 1.301 863 F HN 0.571 nan 8.300 nan 0.000 0.482 864 C N 2.212 121.131 119.300 -0.636 0.000 2.648 864 C HA 0.482 4.942 4.460 -0.000 0.000 0.415 864 C C 1.634 176.410 174.990 -0.356 0.000 1.366 864 C CA 0.164 58.699 59.018 -0.805 0.000 1.756 864 C CB -0.964 26.586 27.740 -0.317 0.000 2.549 864 C HN 0.944 nan 8.230 nan 0.000 0.597 865 A N 6.843 129.451 122.820 -0.352 0.000 1.842 865 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 865 A C 1.322 178.836 177.584 -0.117 0.000 1.206 865 A CA 1.117 53.039 52.037 -0.191 0.000 0.630 865 A CB -0.632 18.273 19.000 -0.158 0.000 0.839 865 A HN 0.904 nan 8.150 nan 0.000 0.447 866 R N 0.759 121.212 120.500 -0.079 0.000 2.531 866 R HA -0.122 4.218 4.340 -0.000 0.000 0.269 866 R C 0.420 176.696 176.300 -0.039 0.000 0.898 866 R CA 0.527 56.604 56.100 -0.039 0.000 1.111 866 R CB -0.425 29.869 30.300 -0.010 0.000 0.865 866 R HN 0.801 nan 8.270 nan 0.000 0.427 867 Q N 1.989 121.770 119.800 -0.032 0.000 2.394 867 Q HA -0.026 4.314 4.340 -0.000 0.000 0.248 867 Q C 0.382 176.372 176.000 -0.016 0.000 0.992 867 Q CA -0.064 55.721 55.803 -0.030 0.000 0.888 867 Q CB 0.580 29.300 28.738 -0.028 0.000 1.257 867 Q HN 0.622 nan 8.270 nan 0.000 0.462 868 N N -0.081 118.611 118.700 -0.013 0.000 1.942 868 N HA -0.248 4.492 4.740 -0.000 0.000 0.211 868 N C -0.250 175.269 175.510 0.015 0.000 1.207 868 N CA 1.475 54.525 53.050 -0.001 0.000 3.569 868 N CB -1.612 36.874 38.487 -0.001 0.000 0.738 868 N HN 0.630 nan 8.380 nan 0.000 0.356 869 C N 4.254 123.563 119.300 0.016 0.000 2.183 869 C HA 0.487 4.947 4.460 -0.000 0.000 0.409 869 C C 1.252 176.283 174.990 0.069 0.000 1.022 869 C CA 0.124 59.168 59.018 0.044 0.000 1.367 869 C CB -1.991 25.766 27.740 0.028 0.000 1.650 869 C HN 0.402 nan 8.230 nan 0.000 0.499 870 S N 2.866 118.628 115.700 0.102 0.000 3.812 870 S HA 0.146 4.616 4.470 -0.000 0.000 0.195 870 S C -0.168 174.627 174.600 0.325 0.000 1.460 870 S CA -0.188 58.101 58.200 0.149 0.000 1.052 870 S CB -0.729 62.509 63.200 0.064 0.000 1.385 870 S HN 0.883 nan 8.310 nan 0.000 0.490 871 H N 2.218 121.359 119.070 0.119 0.000 2.767 871 H HA 0.244 4.800 4.556 -0.000 0.000 0.316 871 H C -0.069 175.298 175.328 0.065 0.000 1.059 871 H CA -0.069 56.057 56.048 0.131 0.000 1.461 871 H CB 0.520 30.383 29.762 0.168 0.000 1.475 871 H HN 0.395 nan 8.280 nan 0.000 0.531 872 D N 3.991 124.160 120.400 -0.384 0.000 2.363 872 D HA -0.104 4.536 4.640 -0.000 0.000 0.263 872 D C -0.034 176.188 176.300 -0.130 0.000 1.258 872 D CA 0.096 53.799 54.000 -0.495 0.000 0.907 872 D CB 0.219 40.784 40.800 -0.392 0.000 1.107 872 D HN 0.623 nan 8.370 nan 0.000 0.495 873 W N 3.399 124.519 121.300 -0.300 0.000 2.872 873 W HA 0.255 4.915 4.660 -0.000 0.000 0.266 873 W C 1.453 178.009 176.519 0.062 0.000 1.276 873 W CA 0.400 57.743 57.345 -0.004 0.000 1.471 873 W CB 0.152 29.675 29.460 0.105 0.000 1.071 873 W HN 0.660 nan 8.180 nan 0.000 0.619 874 G N 0.335 109.217 108.800 0.137 0.000 2.272 874 G HA2 0.143 4.103 3.960 -0.000 0.000 0.068 874 G HA3 0.143 4.103 3.960 -0.000 0.000 0.068 874 G C -0.879 174.047 174.900 0.044 0.000 1.073 874 G CA -0.167 44.988 45.100 0.092 0.000 1.154 874 G HN 0.215 nan 8.290 nan 0.000 0.429 875 I N -2.827 117.782 120.570 0.065 0.000 3.181 875 I HA 0.744 4.914 4.170 -0.000 0.000 0.311 875 I C -1.477 174.691 176.117 0.085 0.000 1.287 875 I CA -1.130 60.223 61.300 0.088 0.000 0.958 875 I CB 2.484 40.537 38.000 0.088 0.000 1.294 875 I HN 0.625 nan 8.210 nan 0.000 0.467 876 H N 3.292 122.400 119.070 0.064 0.000 2.708 876 H HA 0.701 5.257 4.556 -0.000 0.000 0.320 876 H C -1.370 173.970 175.328 0.020 0.000 0.991 876 H CA -0.316 55.774 56.048 0.071 0.000 1.243 876 H CB 1.699 31.569 29.762 0.180 0.000 1.446 876 H HN 0.689 nan 8.280 nan 0.000 0.502 877 V N 2.100 122.032 119.914 0.029 0.000 3.158 877 V HA 0.607 4.726 4.120 -0.000 0.000 0.315 877 V C -0.314 175.835 176.094 0.092 0.000 1.148 877 V CA -1.152 61.160 62.300 0.020 0.000 1.042 877 V CB 2.231 33.874 31.823 -0.301 0.000 1.101 877 V HN 0.521 nan 8.190 nan 0.000 0.448 878 K N 1.459 121.953 120.400 0.156 0.000 2.211 878 K HA 0.455 4.774 4.320 -0.000 0.000 0.275 878 K C -1.799 174.952 176.600 0.253 0.000 1.024 878 K CA -0.316 56.080 56.287 0.183 0.000 0.887 878 K CB 1.342 33.928 32.500 0.143 0.000 1.084 878 K HN 0.798 nan 8.250 nan 0.000 0.463 879 Y N 4.777 125.119 120.300 0.071 0.000 2.526 879 Y HA 0.153 4.703 4.550 -0.000 0.000 0.328 879 Y C -0.133 175.835 175.900 0.113 0.000 0.995 879 Y CA -0.351 57.782 58.100 0.057 0.000 1.304 879 Y CB 0.078 38.463 38.460 -0.124 0.000 1.096 879 Y HN 0.745 nan 8.280 nan 0.000 0.499 880 K N 0.901 121.144 120.400 -0.263 0.000 2.443 880 K HA -0.285 4.035 4.320 -0.000 0.000 0.175 880 K C 0.985 177.482 176.600 -0.171 0.000 1.379 880 K CA 1.749 57.878 56.287 -0.264 0.000 0.413 880 K CB -1.463 30.827 32.500 -0.350 0.000 0.695 880 K HN 0.558 nan 8.250 nan 0.000 0.754 881 T N 1.416 115.778 114.554 -0.319 0.000 2.770 881 T HA 0.009 4.359 4.350 -0.000 0.000 0.263 881 T C 0.817 175.313 174.700 -0.340 0.000 1.039 881 T CA 1.594 63.432 62.100 -0.437 0.000 1.142 881 T CB -0.306 68.105 68.868 -0.762 0.000 0.868 881 T HN 0.238 nan 8.240 nan 0.000 0.435 882 F N 1.671 121.672 119.950 0.084 0.000 2.490 882 F HA 0.392 4.918 4.527 -0.000 0.000 0.336 882 F C 0.785 176.654 175.800 0.115 0.000 1.178 882 F CA -0.807 57.272 58.000 0.131 0.000 1.301 882 F CB 0.280 39.410 39.000 0.217 0.000 1.175 882 F HN -0.051 nan 8.300 nan 0.000 0.593 883 E N 2.751 123.160 120.200 0.349 0.000 2.267 883 E HA 0.348 4.698 4.350 -0.000 0.000 0.248 883 E C -1.092 175.727 176.600 0.364 0.000 0.899 883 E CA -0.576 56.014 56.400 0.316 0.000 0.764 883 E CB 0.675 30.547 29.700 0.287 0.000 1.227 883 E HN 0.498 nan 8.360 nan 0.000 0.421 884 I N 0.851 121.469 120.570 0.080 0.000 3.133 884 I HA 0.734 4.904 4.170 -0.000 0.000 0.311 884 I C -2.948 172.749 176.117 -0.700 0.000 1.072 884 I CA -2.977 58.182 61.300 -0.234 0.000 1.015 884 I CB 1.096 38.995 38.000 -0.168 0.000 1.233 884 I HN 0.204 nan 8.210 nan 0.000 0.473 885 P HA 0.444 nan 4.420 nan 0.000 0.290 885 P C -1.178 175.938 177.300 -0.306 0.000 1.283 885 P CA -0.529 62.279 63.100 -0.487 0.000 0.869 885 P CB 2.499 34.006 31.700 -0.322 0.000 1.100 886 V N 4.287 124.065 119.914 -0.225 0.000 2.407 886 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 886 V C 0.553 176.629 176.094 -0.030 0.000 1.018 886 V CA -0.726 61.464 62.300 -0.185 0.000 0.842 886 V CB 1.311 32.967 31.823 -0.277 0.000 0.996 886 V HN 0.432 nan 8.190 nan 0.000 0.426 887 I N 1.809 122.382 120.570 0.005 0.000 2.488 887 I HA 0.628 4.798 4.170 -0.000 0.000 0.299 887 I C -0.205 176.078 176.117 0.276 0.000 0.984 887 I CA -0.755 60.620 61.300 0.126 0.000 1.250 887 I CB 1.262 39.247 38.000 -0.025 0.000 1.389 887 I HN 0.448 nan 8.210 nan 0.000 0.488 888 K N 4.788 125.356 120.400 0.279 0.000 2.267 888 K HA 0.253 4.573 4.320 -0.000 0.000 0.282 888 K C 0.598 177.281 176.600 0.140 0.000 1.078 888 K CA -0.501 55.956 56.287 0.284 0.000 0.903 888 K CB 1.748 34.358 32.500 0.183 0.000 1.111 888 K HN 0.618 nan 8.250 nan 0.000 0.475 889 I N 2.501 123.003 120.570 -0.113 0.000 2.502 889 I HA -0.259 3.911 4.170 -0.000 0.000 0.258 889 I C 1.724 177.652 176.117 -0.314 0.000 1.172 889 I CA 1.679 62.517 61.300 -0.769 0.000 1.430 889 I CB -0.111 36.710 38.000 -1.965 0.000 1.086 889 I HN 0.711 nan 8.210 nan 0.000 0.440 890 E N -0.668 119.455 120.200 -0.128 0.000 2.512 890 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 890 E C 1.336 177.988 176.600 0.086 0.000 1.083 890 E CA 0.421 56.803 56.400 -0.030 0.000 0.873 890 E CB 0.077 29.772 29.700 -0.009 0.000 0.897 890 E HN 0.461 nan 8.360 nan 0.000 0.514 891 S N -0.568 115.260 115.700 0.212 0.000 2.539 891 S HA 0.234 4.704 4.470 -0.000 0.000 0.221 891 S C -0.201 174.476 174.600 0.129 0.000 0.987 891 S CA -0.264 58.092 58.200 0.260 0.000 0.929 891 S CB 0.291 63.623 63.200 0.221 0.000 0.832 891 S HN 0.155 nan 8.310 nan 0.000 0.492 892 F N -0.041 119.809 119.950 -0.167 0.000 2.746 892 F HA 0.676 5.203 4.527 -0.000 0.000 0.378 892 F C -0.462 175.218 175.800 -0.200 0.000 1.165 892 F CA -1.295 56.578 58.000 -0.212 0.000 1.089 892 F CB 1.255 40.081 39.000 -0.290 0.000 1.439 892 F HN -0.350 nan 8.300 nan 0.000 0.516 893 V N 1.916 121.846 119.914 0.026 0.000 2.532 893 V HA 0.230 4.350 4.120 -0.000 0.000 0.294 893 V C -0.865 175.160 176.094 -0.114 0.000 1.036 893 V CA -0.786 61.454 62.300 -0.101 0.000 0.876 893 V CB 1.565 33.325 31.823 -0.105 0.000 1.012 893 V HN 0.526 nan 8.190 nan 0.000 0.432 894 V N 4.570 124.355 119.914 -0.215 0.000 2.583 894 V HA 0.643 4.763 4.120 -0.000 0.000 0.287 894 V C -0.064 175.921 176.094 -0.182 0.000 1.051 894 V CA 0.374 62.547 62.300 -0.211 0.000 1.010 894 V CB 1.533 33.121 31.823 -0.392 0.000 0.988 894 V HN 1.077 nan 8.190 nan 0.000 0.478 895 E N 5.124 125.245 120.200 -0.132 0.000 2.241 895 E HA 0.262 4.611 4.350 -0.000 0.000 0.263 895 E C -0.957 175.581 176.600 -0.102 0.000 0.882 895 E CA -0.768 55.563 56.400 -0.115 0.000 0.769 895 E CB 1.440 31.080 29.700 -0.100 0.000 1.185 895 E HN 0.894 nan 8.360 nan 0.000 0.415 896 D N 4.893 125.247 120.400 -0.077 0.000 2.455 896 D HA -0.007 4.633 4.640 -0.000 0.000 0.241 896 D C 1.252 177.512 176.300 -0.065 0.000 1.138 896 D CA 0.069 54.036 54.000 -0.055 0.000 0.877 896 D CB 0.864 41.646 40.800 -0.030 0.000 1.187 896 D HN 0.627 nan 8.370 nan 0.000 0.451 897 I N 2.753 123.281 120.570 -0.070 0.000 2.439 897 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 897 I C 2.264 178.362 176.117 -0.032 0.000 1.139 897 I CA 0.551 61.812 61.300 -0.066 0.000 1.438 897 I CB -0.311 37.647 38.000 -0.070 0.000 1.085 897 I HN 0.359 nan 8.210 nan 0.000 0.427 898 A N 1.737 124.545 122.820 -0.020 0.000 1.844 898 A HA -0.130 4.190 4.320 -0.000 0.000 0.212 898 A C 2.500 180.075 177.584 -0.014 0.000 1.221 898 A CA 1.997 54.028 52.037 -0.010 0.000 0.607 898 A CB -1.195 17.804 19.000 -0.002 0.000 0.878 898 A HN 0.448 nan 8.150 nan 0.000 0.451 899 T N -3.989 110.555 114.554 -0.017 0.000 2.904 899 T HA 0.312 4.662 4.350 -0.000 0.000 0.267 899 T C 1.650 176.333 174.700 -0.029 0.000 1.059 899 T CA 1.533 63.621 62.100 -0.020 0.000 1.137 899 T CB -0.270 68.585 68.868 -0.020 0.000 0.879 899 T HN 1.824 nan 8.240 nan 0.000 0.467 900 G N 0.595 109.372 108.800 -0.037 0.000 2.225 900 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 900 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 900 G C 0.354 175.221 174.900 -0.056 0.000 0.988 900 G CA 0.216 45.289 45.100 -0.044 0.000 0.625 900 G HN 1.319 nan 8.290 nan 0.000 0.527 901 V N 1.242 121.122 119.914 -0.057 0.000 2.694 901 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 901 V C 0.327 176.363 176.094 -0.098 0.000 1.054 901 V CA 0.699 62.956 62.300 -0.072 0.000 1.161 901 V CB 1.021 32.805 31.823 -0.066 0.000 0.916 901 V HN 0.490 nan 8.190 nan 0.000 0.490 902 Q N 4.309 124.039 119.800 -0.118 0.000 2.309 902 Q HA 0.624 4.964 4.340 -0.000 0.000 0.264 902 Q C -0.386 175.484 176.000 -0.217 0.000 1.008 902 Q CA -0.447 55.262 55.803 -0.157 0.000 0.853 902 Q CB 2.112 30.768 28.738 -0.136 0.000 1.314 902 Q HN 0.967 nan 8.270 nan 0.000 0.448 903 T N 0.069 114.436 114.554 -0.313 0.000 2.900 903 T HA 0.626 4.976 4.350 -0.000 0.000 0.295 903 T C -1.142 173.211 174.700 -0.578 0.000 1.044 903 T CA -0.746 61.069 62.100 -0.476 0.000 0.995 903 T CB 0.761 69.251 68.868 -0.630 0.000 1.072 903 T HN 0.456 nan 8.240 nan 0.000 0.473 904 L N 4.037 124.921 121.223 -0.566 0.000 2.294 904 L HA 0.496 4.836 4.340 -0.000 0.000 0.283 904 L C -1.081 175.468 176.870 -0.534 0.000 1.015 904 L CA -1.005 53.565 54.840 -0.450 0.000 0.831 904 L CB 0.827 42.729 42.059 -0.262 0.000 1.217 904 L HN 0.680 nan 8.230 nan 0.000 0.420 905 Y N 0.849 120.957 120.300 -0.320 0.000 2.387 905 Y HA 0.228 4.777 4.550 -0.000 0.000 0.330 905 Y C 1.061 176.811 175.900 -0.250 0.000 1.133 905 Y CA -0.232 57.681 58.100 -0.311 0.000 1.152 905 Y CB 2.064 40.258 38.460 -0.444 0.000 1.215 905 Y HN 0.492 nan 8.280 nan 0.000 0.466 906 S N 0.661 116.355 115.700 -0.009 0.000 2.526 906 S HA 0.297 4.767 4.470 -0.000 0.000 0.220 906 S C -0.369 174.210 174.600 -0.036 0.000 1.017 906 S CA -0.098 58.081 58.200 -0.035 0.000 0.930 906 S CB 0.050 63.239 63.200 -0.018 0.000 0.856 906 S HN 0.566 nan 8.310 nan 0.000 0.497 907 K N -0.131 120.247 120.400 -0.036 0.000 2.581 907 K HA 0.146 4.466 4.320 -0.000 0.000 0.249 907 K C -0.810 175.785 176.600 -0.008 0.000 0.966 907 K CA -0.537 55.752 56.287 0.004 0.000 0.811 907 K CB 0.866 33.396 32.500 0.051 0.000 1.223 907 K HN 0.128 nan 8.250 nan 0.000 0.438 908 W N 3.117 124.392 121.300 -0.043 0.000 2.296 908 W HA -0.287 4.372 4.660 -0.001 0.000 0.296 908 W C 2.146 178.627 176.519 -0.063 0.000 1.220 908 W CA 1.763 59.041 57.345 -0.112 0.000 1.223 908 W CB -0.180 29.159 29.460 -0.202 0.000 1.139 908 W HN 0.680 nan 8.180 nan 0.000 0.534 909 K N 0.071 120.598 120.400 0.212 0.000 2.189 909 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 909 K C 1.109 177.782 176.600 0.121 0.000 1.046 909 K CA 2.242 58.620 56.287 0.151 0.000 0.928 909 K CB -0.575 31.990 32.500 0.109 0.000 0.720 909 K HN 0.134 nan 8.250 nan 0.000 0.458 910 D N -0.190 120.216 120.400 0.010 0.000 2.271 910 D HA -0.026 4.613 4.640 -0.000 0.000 0.206 910 D C 0.258 176.265 176.300 -0.489 0.000 0.967 910 D CA 0.158 54.066 54.000 -0.154 0.000 0.867 910 D CB -0.141 40.641 40.800 -0.030 0.000 0.960 910 D HN 0.128 nan 8.370 nan 0.000 0.509 911 F N 2.739 122.236 119.950 -0.754 0.000 2.504 911 F HA 0.125 4.651 4.527 -0.000 0.000 0.369 911 F C -0.038 175.637 175.800 -0.209 0.000 1.082 911 F CA -0.608 56.782 58.000 -1.017 0.000 1.216 911 F CB -0.338 38.059 39.000 -1.006 0.000 1.108 911 F HN -0.077 nan 8.300 nan 0.000 0.554 912 H N 7.560 126.816 119.070 0.310 0.000 2.595 912 H HA 0.482 5.038 4.556 -0.000 0.000 0.313 912 H C -0.909 174.475 175.328 0.093 0.000 1.023 912 H CA -0.606 55.479 56.048 0.062 0.000 1.218 912 H CB 0.918 30.723 29.762 0.072 0.000 1.403 912 H HN 0.503 nan 8.280 nan 0.000 0.477 913 F N -1.145 118.708 119.950 -0.163 0.000 2.713 913 F HA 0.279 4.806 4.527 0.000 0.000 0.311 913 F C -0.607 175.109 175.800 -0.140 0.000 1.141 913 F CA -1.477 56.407 58.000 -0.194 0.000 0.939 913 F CB 0.991 39.733 39.000 -0.431 0.000 1.325 913 F HN 0.137 nan 8.300 nan 0.000 0.453 914 E N 2.397 122.606 120.200 0.015 0.000 2.175 914 E HA -0.000 4.350 4.350 -0.000 0.000 0.247 914 E C -0.720 175.793 176.600 -0.145 0.000 1.259 914 E CA 0.383 56.742 56.400 -0.067 0.000 0.969 914 E CB 0.094 29.806 29.700 0.019 0.000 1.051 914 E HN 0.500 nan 8.360 nan 0.000 0.448 915 K N 3.386 123.557 120.400 -0.381 0.000 2.316 915 K HA 0.246 4.565 4.320 -0.000 0.000 0.289 915 K C 0.130 176.625 176.600 -0.176 0.000 1.070 915 K CA -0.462 55.610 56.287 -0.358 0.000 0.928 915 K CB 0.986 33.222 32.500 -0.441 0.000 1.039 915 K HN 0.217 nan 8.250 nan 0.000 0.480 916 I N 5.349 125.859 120.570 -0.101 0.000 2.336 916 I HA 0.250 4.419 4.170 -0.000 0.000 0.292 916 I C -2.256 173.790 176.117 -0.119 0.000 0.991 916 I CA -3.434 57.808 61.300 -0.097 0.000 1.227 916 I CB 0.892 38.850 38.000 -0.069 0.000 1.366 916 I HN 0.261 nan 8.210 nan 0.000 0.466 917 P HA 0.004 nan 4.420 nan 0.000 0.267 917 P C -0.229 177.033 177.300 -0.064 0.000 1.205 917 P CA -0.140 62.903 63.100 -0.095 0.000 0.765 917 P CB 0.176 31.834 31.700 -0.070 0.000 0.828 918 F N 3.623 123.464 119.950 -0.181 0.000 2.569 918 F HA -0.027 4.500 4.527 -0.000 0.000 0.395 918 F C 0.488 176.233 175.800 -0.090 0.000 1.028 918 F CA 0.212 58.110 58.000 -0.169 0.000 1.158 918 F CB -0.111 38.749 39.000 -0.233 0.000 1.023 918 F HN 0.210 nan 8.300 nan 0.000 0.547 919 D N 9.563 129.529 120.400 -0.724 0.000 2.443 919 D HA 0.261 4.901 4.640 -0.000 0.000 0.221 919 D C -1.606 174.193 176.300 -0.834 0.000 1.097 919 D CA -2.570 51.120 54.000 -0.518 0.000 0.865 919 D CB 1.203 41.820 40.800 -0.305 0.000 1.034 919 D HN 0.281 nan 8.370 nan 0.000 0.511 920 P HA -0.179 nan 4.420 nan 0.000 0.220 920 P C 0.712 177.975 177.300 -0.063 0.000 1.144 920 P CA 0.554 63.501 63.100 -0.255 0.000 0.800 920 P CB 0.060 32.072 31.700 0.519 0.000 0.772 921 A N -0.033 122.733 122.820 -0.090 0.000 2.176 921 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 921 A C 0.402 177.941 177.584 -0.075 0.000 1.327 921 A CA 0.452 52.475 52.037 -0.023 0.000 1.015 921 A CB -0.951 18.028 19.000 -0.034 0.000 0.818 921 A HN 0.256 nan 8.150 nan 0.000 0.500 922 E N -0.772 119.336 120.200 -0.153 0.000 2.307 922 E HA 0.400 4.749 4.350 -0.000 0.000 0.280 922 E C -1.104 175.430 176.600 -0.111 0.000 0.900 922 E CA -0.478 55.834 56.400 -0.145 0.000 0.790 922 E CB 1.502 31.063 29.700 -0.231 0.000 1.261 922 E HN 0.419 nan 8.360 nan 0.000 0.405 923 M N 0.000 119.626 119.600 0.043 0.000 2.572 923 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 923 M CA 0.000 55.387 55.300 0.145 0.000 0.988 923 M CB 0.000 32.706 32.600 0.176 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411