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 3lrn_1_A DATA FIRST_RESID 803 DATA SEQUENCE KENKKLLCRK CKALACYTAD VRVIEESHYT 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 0.000 176.658 176.600 0.097 0.000 0.988 803 K CA 0.000 56.332 56.287 0.075 0.000 0.838 803 K CB 0.000 32.557 32.500 0.096 0.000 1.064 804 E N 1.785 122.050 120.200 0.107 0.000 2.452 804 E HA -0.060 4.271 4.350 -0.032 0.000 0.261 804 E C -0.242 176.440 176.600 0.137 0.000 0.987 804 E CA 0.218 56.685 56.400 0.112 0.000 0.926 804 E CB 0.328 30.092 29.700 0.107 0.000 0.934 804 E HN 0.322 nan 8.360 nan 0.000 0.452 805 N N 2.493 121.275 118.700 0.136 0.000 2.482 805 N HA 0.030 4.751 4.740 -0.032 0.000 0.260 805 N C -0.900 174.702 175.510 0.153 0.000 1.236 805 N CA 0.395 53.544 53.050 0.164 0.000 0.938 805 N CB 0.633 39.232 38.487 0.187 0.000 1.128 805 N HN 0.281 nan 8.380 nan 0.000 0.448 806 K N 1.264 121.731 120.400 0.112 0.000 2.466 806 K HA 0.424 4.724 4.320 -0.032 0.000 0.260 806 K C -0.961 175.506 176.600 -0.222 0.000 1.011 806 K CA -0.870 55.419 56.287 0.005 0.000 0.871 806 K CB 1.759 34.304 32.500 0.076 0.000 1.404 806 K HN 0.385 nan 8.250 nan 0.000 0.450 807 K N 1.110 121.302 120.400 -0.346 0.000 2.182 807 K HA 0.432 4.732 4.320 -0.032 0.000 0.262 807 K C -1.165 175.235 176.600 -0.334 0.000 0.957 807 K CA -0.772 55.172 56.287 -0.570 0.000 0.842 807 K CB 0.956 33.090 32.500 -0.610 0.000 1.099 807 K HN 0.139 nan 8.250 nan 0.000 0.438 808 L N 4.134 125.167 121.223 -0.317 0.000 2.287 808 L HA 0.465 4.786 4.340 -0.032 0.000 0.287 808 L C -0.884 175.928 176.870 -0.096 0.000 1.022 808 L CA -0.135 54.556 54.840 -0.248 0.000 0.814 808 L CB 0.894 42.683 42.059 -0.450 0.000 1.217 808 L HN 0.424 nan 8.230 nan 0.000 0.420 809 L N 1.869 123.091 121.223 -0.000 0.000 2.342 809 L HA 0.514 4.835 4.340 -0.032 0.000 0.271 809 L C -0.114 176.835 176.870 0.132 0.000 1.008 809 L CA -0.812 54.073 54.840 0.076 0.000 0.818 809 L CB 1.942 44.011 42.059 0.017 0.000 1.296 809 L HN 0.547 nan 8.230 nan 0.000 0.427 810 C N 1.700 121.108 119.300 0.180 0.000 2.590 810 C HA 0.011 4.451 4.460 -0.032 0.000 0.411 810 C C 2.103 177.075 174.990 -0.030 0.000 1.420 810 C CA -0.130 58.971 59.018 0.138 0.000 1.643 810 C CB -0.122 27.881 27.740 0.438 0.000 2.528 810 C HN 0.930 nan 8.230 nan 0.000 0.606 811 R N 3.756 124.160 120.500 -0.159 0.000 2.133 811 R HA -0.159 4.162 4.340 -0.032 0.000 0.247 811 R C 2.190 178.343 176.300 -0.245 0.000 1.151 811 R CA 2.398 58.380 56.100 -0.197 0.000 0.971 811 R CB -0.262 29.913 30.300 -0.209 0.000 0.866 811 R HN 0.880 nan 8.270 nan 0.000 0.447 812 K N -0.821 119.350 120.400 -0.382 0.000 2.005 812 K HA -0.082 4.218 4.320 -0.032 0.000 0.206 812 K C 2.053 178.585 176.600 -0.114 0.000 1.044 812 K CA 1.464 57.568 56.287 -0.305 0.000 0.942 812 K CB -0.153 32.079 32.500 -0.447 0.000 0.727 812 K HN 0.479 nan 8.250 nan 0.000 0.439 813 C N -0.148 119.132 119.300 -0.034 0.000 2.674 813 C HA 0.374 4.814 4.460 -0.032 0.000 0.276 813 C C 0.551 175.558 174.990 0.028 0.000 1.300 813 C CA -0.291 58.732 59.018 0.009 0.000 1.732 813 C CB 0.258 28.023 27.740 0.041 0.000 2.076 813 C HN 0.498 nan 8.230 nan 0.000 0.548 814 K N -0.204 120.223 120.400 0.045 0.000 3.533 814 K HA -0.126 4.174 4.320 -0.032 0.000 0.289 814 K C 0.486 177.137 176.600 0.086 0.000 1.317 814 K CA 1.077 57.390 56.287 0.045 0.000 0.967 814 K CB -2.553 29.955 32.500 0.013 0.000 1.323 814 K HN 0.934 nan 8.250 nan 0.000 0.477 815 A N 1.418 124.323 122.820 0.141 0.000 2.507 815 A HA 0.280 4.580 4.320 -0.032 0.000 0.235 815 A C 0.508 178.215 177.584 0.205 0.000 1.070 815 A CA -0.129 52.014 52.037 0.177 0.000 0.768 815 A CB 0.217 19.354 19.000 0.228 0.000 1.011 815 A HN 0.283 nan 8.150 nan 0.000 0.502 816 L N 2.145 123.478 121.223 0.184 0.000 2.360 816 L HA 0.508 4.829 4.340 -0.032 0.000 0.276 816 L C 0.881 177.911 176.870 0.266 0.000 1.121 816 L CA 0.953 55.895 54.840 0.171 0.000 0.845 816 L CB 0.463 42.621 42.059 0.165 0.000 1.143 816 L HN 0.777 nan 8.230 nan 0.000 0.452 817 A N 4.670 127.627 122.820 0.228 0.000 1.938 817 A HA 0.409 4.710 4.320 -0.032 0.000 0.207 817 A C 0.754 178.564 177.584 0.377 0.000 1.292 817 A CA 0.876 53.114 52.037 0.336 0.000 0.700 817 A CB -0.350 18.693 19.000 0.072 0.000 0.947 817 A HN 0.993 nan 8.150 nan 0.000 0.476 818 C N -5.110 114.280 119.300 0.150 0.000 3.253 818 C HA 0.766 5.206 4.460 -0.032 0.000 0.362 818 C C -1.667 173.377 174.990 0.090 0.000 1.487 818 C CA -1.490 57.635 59.018 0.177 0.000 1.179 818 C CB -0.030 27.695 27.740 -0.026 0.000 1.660 818 C HN 0.386 nan 8.230 nan 0.000 0.438 819 Y N 0.555 120.833 120.300 -0.035 0.000 2.446 819 Y HA 0.506 5.040 4.550 -0.028 0.000 0.345 819 Y C 1.881 177.746 175.900 -0.057 0.000 0.984 819 Y CA 0.125 58.206 58.100 -0.032 0.000 1.058 819 Y CB 2.006 40.471 38.460 0.007 0.000 1.220 819 Y HN 0.957 nan 8.280 nan 0.000 0.455 820 T N -1.699 112.875 114.554 0.032 0.000 2.848 820 T HA -0.274 4.056 4.350 -0.032 0.000 0.269 820 T C 1.973 176.752 174.700 0.132 0.000 1.081 820 T CA 1.348 63.438 62.100 -0.016 0.000 1.125 820 T CB -0.361 68.408 68.868 -0.165 0.000 0.848 820 T HN 0.708 nan 8.240 nan 0.000 0.503 821 A N 2.520 125.433 122.820 0.155 0.000 1.917 821 A HA -0.151 4.149 4.320 -0.032 0.000 0.219 821 A C 2.047 179.680 177.584 0.082 0.000 1.182 821 A CA 1.734 53.843 52.037 0.120 0.000 0.633 821 A CB -0.605 18.454 19.000 0.099 0.000 0.819 821 A HN 0.527 nan 8.150 nan 0.000 0.448 822 D N -0.560 119.883 120.400 0.072 0.000 2.328 822 D HA 0.187 4.808 4.640 -0.032 0.000 0.226 822 D C 0.033 176.331 176.300 -0.004 0.000 1.066 822 D CA 0.129 54.149 54.000 0.033 0.000 0.861 822 D CB 0.161 40.984 40.800 0.038 0.000 0.912 822 D HN 0.182 nan 8.370 nan 0.000 0.521 823 V N 1.502 121.432 119.914 0.027 0.000 2.644 823 V HA 0.333 4.433 4.120 -0.032 0.000 0.295 823 V C 0.542 176.660 176.094 0.040 0.000 1.053 823 V CA -0.428 61.885 62.300 0.022 0.000 0.987 823 V CB 1.796 33.696 31.823 0.128 0.000 1.006 823 V HN -0.047 nan 8.190 nan 0.000 0.472 824 R N 2.068 122.556 120.500 -0.021 0.000 2.771 824 R HA 0.728 5.048 4.340 -0.032 0.000 0.274 824 R C -1.454 174.708 176.300 -0.230 0.000 0.987 824 R CA -0.707 55.366 56.100 -0.046 0.000 0.908 824 R CB 2.154 32.514 30.300 0.099 0.000 1.213 824 R HN 0.461 nan 8.270 nan 0.000 0.468 825 V N 3.030 122.754 119.914 -0.316 0.000 2.628 825 V HA 0.597 4.697 4.120 -0.032 0.000 0.306 825 V C 0.226 176.113 176.094 -0.344 0.000 1.045 825 V CA -0.800 61.123 62.300 -0.629 0.000 0.905 825 V CB 2.216 33.560 31.823 -0.798 0.000 0.997 825 V HN 0.527 nan 8.190 nan 0.000 0.436 826 I N 2.565 122.907 120.570 -0.379 0.000 2.418 826 I HA 0.423 4.573 4.170 -0.032 0.000 0.287 826 I C 0.370 176.374 176.117 -0.189 0.000 1.008 826 I CA -0.449 60.721 61.300 -0.218 0.000 1.104 826 I CB 1.547 39.367 38.000 -0.300 0.000 1.264 826 I HN 0.829 nan 8.210 nan 0.000 0.438 827 E N 4.440 124.567 120.200 -0.122 0.000 2.586 827 E HA -0.258 4.073 4.350 -0.032 0.000 0.259 827 E C 0.034 176.531 176.600 -0.173 0.000 1.107 827 E CA 0.768 57.100 56.400 -0.114 0.000 0.754 827 E CB -1.226 28.414 29.700 -0.101 0.000 1.335 827 E HN 0.836 nan 8.360 nan 0.000 0.411 828 E N -1.935 118.135 120.200 -0.216 0.000 3.170 828 E HA -0.328 4.003 4.350 -0.032 0.000 0.284 828 E C 0.620 177.076 176.600 -0.239 0.000 0.967 828 E CA 1.157 57.422 56.400 -0.226 0.000 0.919 828 E CB -1.303 28.316 29.700 -0.134 0.000 1.469 828 E HN 0.671 nan 8.360 nan 0.000 0.444 829 S N -1.749 113.740 115.700 -0.351 0.000 2.560 829 S HA 0.062 4.513 4.470 -0.032 0.000 0.281 829 S C 0.007 174.407 174.600 -0.333 0.000 1.075 829 S CA -0.558 57.468 58.200 -0.290 0.000 1.295 829 S CB 0.424 63.409 63.200 -0.359 0.000 1.156 829 S HN 0.214 nan 8.310 nan 0.000 0.627 830 H N 1.149 120.100 119.070 -0.197 0.000 2.476 830 H HA 0.575 5.111 4.556 -0.033 0.000 0.328 830 H C -1.548 173.501 175.328 -0.465 0.000 1.073 830 H CA -0.512 55.465 56.048 -0.119 0.000 1.229 830 H CB 0.664 30.474 29.762 0.079 0.000 1.432 830 H HN 0.279 nan 8.280 nan 0.000 0.477 831 Y N 0.746 120.836 120.300 -0.350 0.000 2.377 831 Y HA 0.393 4.925 4.550 -0.029 0.000 0.339 831 Y C 1.021 176.720 175.900 -0.336 0.000 1.011 831 Y CA -0.442 57.355 58.100 -0.504 0.000 1.093 831 Y CB 2.093 39.880 38.460 -1.120 0.000 1.201 831 Y HN 0.484 nan 8.280 nan 0.000 0.455 832 T N 1.795 116.223 114.554 -0.209 0.000 2.887 832 T HA 0.783 5.113 4.350 -0.032 0.000 0.292 832 T C -1.637 172.931 174.700 -0.221 0.000 1.087 832 T CA -0.607 61.360 62.100 -0.221 0.000 1.009 832 T CB 1.064 69.759 68.868 -0.288 0.000 1.203 832 T HN 0.325 nan 8.240 nan 0.000 0.518 833 V N 3.421 123.166 119.914 -0.282 0.000 2.540 833 V HA 0.538 4.639 4.120 -0.032 0.000 0.302 833 V C -0.047 176.007 176.094 -0.067 0.000 1.035 833 V CA -0.939 61.154 62.300 -0.345 0.000 0.873 833 V CB 1.457 32.624 31.823 -1.093 0.000 0.992 833 V HN 0.757 nan 8.190 nan 0.000 0.428 834 L N 3.489 124.711 121.223 -0.002 0.000 2.439 834 L HA 0.792 5.112 4.340 -0.032 0.000 0.261 834 L C 0.922 177.872 176.870 0.133 0.000 1.153 834 L CA 0.287 55.173 54.840 0.077 0.000 0.808 834 L CB 1.010 43.097 42.059 0.047 0.000 1.126 834 L HN 1.022 nan 8.230 nan 0.000 0.460 835 G N 1.405 110.290 108.800 0.141 0.000 2.721 835 G HA2 -0.180 3.761 3.960 -0.032 0.000 0.686 835 G HA3 -0.180 3.761 3.960 -0.032 0.000 0.686 835 G C 0.057 175.081 174.900 0.207 0.000 1.236 835 G CA -0.429 44.763 45.100 0.152 0.000 0.786 835 G HN 0.760 nan 8.290 nan 0.000 0.616 836 D N 0.823 121.313 120.400 0.150 0.000 2.221 836 D HA -0.107 4.513 4.640 -0.032 0.000 0.204 836 D C 2.701 179.086 176.300 0.142 0.000 0.982 836 D CA 1.807 55.886 54.000 0.132 0.000 0.857 836 D CB -0.245 40.604 40.800 0.081 0.000 0.934 836 D HN 0.890 nan 8.370 nan 0.000 0.475 837 A N 0.989 123.905 122.820 0.161 0.000 1.892 837 A HA -0.232 4.069 4.320 -0.032 0.000 0.218 837 A C 2.058 179.794 177.584 0.253 0.000 1.188 837 A CA 1.203 53.345 52.037 0.174 0.000 0.631 837 A CB -1.058 18.044 19.000 0.171 0.000 0.822 837 A HN 0.253 nan 8.150 nan 0.000 0.447 838 F N 0.741 120.808 119.950 0.196 0.000 2.234 838 F HA -0.092 4.414 4.527 -0.035 0.000 0.299 838 F C 2.031 178.055 175.800 0.373 0.000 1.087 838 F CA 1.710 59.892 58.000 0.304 0.000 1.340 838 F CB -0.208 38.975 39.000 0.304 0.000 1.031 838 F HN 0.177 nan 8.300 nan 0.000 0.500 839 K N 0.004 120.507 120.400 0.172 0.000 2.009 839 K HA -0.187 4.114 4.320 -0.032 0.000 0.210 839 K C 1.751 178.119 176.600 -0.387 0.000 1.049 839 K CA 1.693 57.881 56.287 -0.164 0.000 0.929 839 K CB -0.332 32.145 32.500 -0.039 0.000 0.714 839 K HN 0.122 nan 8.250 nan 0.000 0.440 840 E N 0.347 120.457 120.200 -0.151 0.000 2.396 840 E HA -0.157 4.173 4.350 -0.032 0.000 0.200 840 E C 1.772 178.295 176.600 -0.128 0.000 1.023 840 E CA 0.718 57.036 56.400 -0.137 0.000 0.857 840 E CB -0.545 29.134 29.700 -0.037 0.000 0.775 840 E HN 0.338 nan 8.360 nan 0.000 0.525 841 C N 0.230 119.471 119.300 -0.098 0.000 2.514 841 C HA 0.124 4.565 4.460 -0.032 0.000 0.271 841 C C 0.898 175.896 174.990 0.014 0.000 1.399 841 C CA -0.312 58.741 59.018 0.057 0.000 1.765 841 C CB -1.235 26.665 27.740 0.266 0.000 1.893 841 C HN 0.352 nan 8.230 nan 0.000 0.531 842 F N -0.668 119.161 119.950 -0.201 0.000 2.650 842 F HA 0.790 5.296 4.527 -0.034 0.000 0.320 842 F C -0.894 174.830 175.800 -0.126 0.000 1.091 842 F CA -1.407 56.442 58.000 -0.252 0.000 0.962 842 F CB 0.960 39.877 39.000 -0.137 0.000 1.363 842 F HN -0.195 nan 8.300 nan 0.000 0.482 843 V N -0.133 119.846 119.914 0.108 0.000 2.789 843 V HA 0.847 4.948 4.120 -0.032 0.000 0.311 843 V C -0.391 175.924 176.094 0.368 0.000 1.073 843 V CA -0.366 61.969 62.300 0.059 0.000 0.921 843 V CB 0.668 32.484 31.823 -0.010 0.000 1.009 843 V HN 1.255 nan 8.190 nan 0.000 0.426 844 S N 3.630 119.508 115.700 0.297 0.000 2.722 844 S HA 0.890 5.341 4.470 -0.032 0.000 0.292 844 S C -0.379 174.356 174.600 0.225 0.000 1.135 844 S CA -0.931 57.461 58.200 0.319 0.000 1.003 844 S CB 1.885 65.226 63.200 0.234 0.000 1.067 844 S HN 0.936 nan 8.310 nan 0.000 0.546 845 R N 0.383 121.029 120.500 0.244 0.000 2.572 845 R HA 0.334 4.655 4.340 -0.032 0.000 0.273 845 R C -3.175 173.218 176.300 0.155 0.000 1.168 845 R CA -1.454 54.747 56.100 0.169 0.000 1.021 845 R CB 1.819 32.206 30.300 0.144 0.000 1.249 845 R HN 0.484 nan 8.270 nan 0.000 0.423 846 P HA -0.241 nan 4.420 nan 0.000 0.259 846 P C -0.909 176.462 177.300 0.118 0.000 1.120 846 P CA 0.964 64.129 63.100 0.108 0.000 0.759 846 P CB 0.171 31.912 31.700 0.069 0.000 0.704 847 H N 7.329 126.456 119.070 0.094 0.000 2.819 847 H HA 0.074 4.610 4.556 -0.032 0.000 0.303 847 H C -1.038 174.338 175.328 0.079 0.000 1.058 847 H CA -1.825 54.281 56.048 0.095 0.000 1.471 847 H CB 0.825 30.642 29.762 0.092 0.000 1.480 847 H HN 0.329 nan 8.280 nan 0.000 0.517 848 P HA -0.132 nan 4.420 nan 0.000 0.221 848 P C -0.364 177.059 177.300 0.205 0.000 1.145 848 P CA 1.222 64.366 63.100 0.074 0.000 0.795 848 P CB 0.287 31.975 31.700 -0.020 0.000 0.775 849 K N -1.257 119.433 120.400 0.484 0.000 3.262 849 K HA 0.335 4.636 4.320 -0.032 0.000 0.166 849 K C -2.821 173.887 176.600 0.179 0.000 1.091 849 K CA -1.726 54.743 56.287 0.304 0.000 0.798 849 K CB 0.469 33.101 32.500 0.220 0.000 0.953 849 K HN -0.033 nan 8.250 nan 0.000 0.588 850 P HA -0.050 nan 4.420 nan 0.000 0.270 850 P C -0.783 176.511 177.300 -0.009 0.000 1.216 850 P CA 0.166 63.254 63.100 -0.021 0.000 0.788 850 P CB 0.587 32.326 31.700 0.065 0.000 0.883 851 K N -0.716 119.690 120.400 0.009 0.000 2.625 851 K HA 0.245 4.546 4.320 -0.032 0.000 0.284 851 K C -1.090 175.568 176.600 0.096 0.000 0.984 851 K CA -0.678 55.664 56.287 0.093 0.000 0.865 851 K CB 1.848 34.449 32.500 0.169 0.000 1.468 851 K HN 0.459 nan 8.250 nan 0.000 0.407 852 Q N 2.729 122.588 119.800 0.100 0.000 2.333 852 Q HA 0.576 4.897 4.340 -0.032 0.000 0.268 852 Q C -1.680 174.382 176.000 0.104 0.000 1.007 852 Q CA -0.712 55.091 55.803 -0.000 0.000 0.810 852 Q CB 0.747 29.484 28.738 -0.002 0.000 1.264 852 Q HN 0.477 nan 8.270 nan 0.000 0.452 853 F N 1.216 121.188 119.950 0.037 0.000 2.619 853 F HA 0.699 5.207 4.527 -0.033 0.000 0.308 853 F C 0.277 176.059 175.800 -0.029 0.000 1.097 853 F CA -0.753 57.256 58.000 0.014 0.000 0.953 853 F CB 1.020 40.036 39.000 0.028 0.000 1.287 853 F HN 0.660 nan 8.300 nan 0.000 0.446 854 S N 0.915 116.687 115.700 0.119 0.000 4.110 854 S HA -0.302 4.148 4.470 -0.032 0.000 0.573 854 S C 1.027 175.527 174.600 -0.166 0.000 1.936 854 S CA 1.606 59.796 58.200 -0.017 0.000 4.227 854 S CB -1.755 61.457 63.200 0.020 0.000 0.327 854 S HN 0.918 nan 8.310 nan 0.000 0.532 855 S N 1.381 116.873 115.700 -0.346 0.000 2.577 855 S HA 0.421 4.872 4.470 -0.032 0.000 0.219 855 S C -0.185 174.335 174.600 -0.132 0.000 0.962 855 S CA 0.053 58.117 58.200 -0.228 0.000 0.921 855 S CB -0.209 62.962 63.200 -0.047 0.000 0.789 855 S HN 0.354 nan 8.310 nan 0.000 0.497 856 F N 1.734 121.500 119.950 -0.306 0.000 2.575 856 F HA 0.547 5.055 4.527 -0.032 0.000 0.330 856 F C 0.340 175.867 175.800 -0.456 0.000 1.056 856 F CA -2.384 55.372 58.000 -0.406 0.000 0.964 856 F CB 0.744 39.332 39.000 -0.687 0.000 1.258 856 F HN -0.107 nan 8.300 nan 0.000 0.484 857 E N 1.860 122.020 120.200 -0.067 0.000 2.141 857 E HA 0.135 4.466 4.350 -0.032 0.000 0.259 857 E C -0.802 175.735 176.600 -0.106 0.000 0.883 857 E CA -0.633 55.709 56.400 -0.096 0.000 0.744 857 E CB 0.912 30.595 29.700 -0.028 0.000 1.150 857 E HN 0.568 nan 8.360 nan 0.000 0.420 858 K N 4.886 125.213 120.400 -0.120 0.000 2.382 858 K HA 0.067 4.368 4.320 -0.032 0.000 0.286 858 K C 0.397 176.977 176.600 -0.034 0.000 1.062 858 K CA 0.220 56.472 56.287 -0.058 0.000 1.000 858 K CB 0.430 32.961 32.500 0.052 0.000 0.954 858 K HN 0.570 nan 8.250 nan 0.000 0.470 859 R N 2.305 122.825 120.500 0.032 0.000 2.191 859 R HA 0.200 4.520 4.340 -0.032 0.000 0.196 859 R C -0.006 176.412 176.300 0.196 0.000 0.991 859 R CA 0.267 56.429 56.100 0.103 0.000 1.075 859 R CB 0.826 31.187 30.300 0.101 0.000 1.040 859 R HN 0.569 nan 8.270 nan 0.000 0.526 860 A N 0.909 123.864 122.820 0.224 0.000 2.479 860 A HA 0.622 4.922 4.320 -0.032 0.000 0.296 860 A C -1.495 176.254 177.584 0.275 0.000 1.121 860 A CA -0.640 51.553 52.037 0.260 0.000 0.743 860 A CB 1.724 20.855 19.000 0.219 0.000 1.323 860 A HN -0.055 nan 8.150 nan 0.000 0.415 861 K N 1.043 121.566 120.400 0.205 0.000 2.235 861 K HA 0.632 4.932 4.320 -0.032 0.000 0.266 861 K C -0.627 175.925 176.600 -0.079 0.000 0.980 861 K CA -0.440 55.868 56.287 0.036 0.000 0.849 861 K CB 0.629 33.108 32.500 -0.034 0.000 1.098 861 K HN 0.725 nan 8.250 nan 0.000 0.445 862 I N 0.295 120.695 120.570 -0.283 0.000 2.707 862 I HA 0.696 4.847 4.170 -0.032 0.000 0.309 862 I C -1.142 174.583 176.117 -0.653 0.000 1.001 862 I CA -0.848 60.336 61.300 -0.193 0.000 1.129 862 I CB 1.093 39.048 38.000 -0.076 0.000 1.308 862 I HN 0.406 nan 8.210 nan 0.000 0.466 863 F N 2.657 122.591 119.950 -0.027 0.000 2.613 863 F HA 0.368 4.873 4.527 -0.036 0.000 0.310 863 F C -0.050 175.323 175.800 -0.711 0.000 1.085 863 F CA -0.961 56.852 58.000 -0.311 0.000 0.945 863 F CB 1.152 40.024 39.000 -0.214 0.000 1.298 863 F HN 0.688 nan 8.300 nan 0.000 0.455 864 C N 2.423 121.012 119.300 -1.185 0.000 2.517 864 C HA 0.398 4.838 4.460 -0.032 0.000 0.403 864 C C 1.427 176.086 174.990 -0.551 0.000 1.467 864 C CA 0.014 58.131 59.018 -1.502 0.000 1.542 864 C CB -1.216 26.051 27.740 -0.787 0.000 2.482 864 C HN 0.889 nan 8.230 nan 0.000 0.610 865 A N 6.848 129.420 122.820 -0.414 0.000 2.268 865 A HA 0.205 4.506 4.320 -0.032 0.000 0.221 865 A C 1.053 178.568 177.584 -0.115 0.000 1.287 865 A CA 0.269 52.191 52.037 -0.191 0.000 0.902 865 A CB -0.344 18.561 19.000 -0.159 0.000 0.877 865 A HN 0.910 nan 8.150 nan 0.000 0.487 866 R N -0.615 119.825 120.500 -0.101 0.000 2.540 866 R HA 0.276 4.597 4.340 -0.032 0.000 0.287 866 R C 1.013 177.285 176.300 -0.047 0.000 0.980 866 R CA -0.443 55.632 56.100 -0.043 0.000 0.966 866 R CB 0.734 31.036 30.300 0.004 0.000 1.106 866 R HN 0.619 nan 8.270 nan 0.000 0.480 867 Q N 1.509 121.289 119.800 -0.034 0.000 2.009 867 Q HA -0.328 3.993 4.340 -0.032 0.000 0.270 867 Q C 0.146 176.122 176.000 -0.041 0.000 1.071 867 Q CA 2.290 58.072 55.803 -0.035 0.000 0.910 867 Q CB -0.140 28.585 28.738 -0.022 0.000 1.015 867 Q HN 0.550 nan 8.270 nan 0.000 0.451 868 N N -0.762 117.920 118.700 -0.029 0.000 2.451 868 N HA 0.096 4.816 4.740 -0.032 0.000 0.264 868 N C 0.014 175.509 175.510 -0.024 0.000 1.167 868 N CA 0.108 53.140 53.050 -0.030 0.000 0.898 868 N CB 0.494 38.967 38.487 -0.024 0.000 1.176 868 N HN 0.291 nan 8.380 nan 0.000 0.507 869 C N -0.405 118.880 119.300 -0.025 0.000 2.463 869 C HA 0.130 4.571 4.460 -0.032 0.000 0.322 869 C C 1.279 176.273 174.990 0.007 0.000 1.556 869 C CA 0.380 59.395 59.018 -0.004 0.000 2.225 869 C CB -0.522 27.222 27.740 0.007 0.000 1.995 869 C HN 0.442 nan 8.230 nan 0.000 0.678 870 S N 1.629 117.306 115.700 -0.038 0.000 3.427 870 S HA -0.258 4.193 4.470 -0.032 0.000 0.373 870 S C -0.213 174.444 174.600 0.094 0.000 0.973 870 S CA 0.971 59.140 58.200 -0.053 0.000 1.218 870 S CB -1.851 61.255 63.200 -0.156 0.000 0.912 870 S HN 0.877 nan 8.310 nan 0.000 0.483 871 H N 2.019 121.075 119.070 -0.024 0.000 2.803 871 H HA 0.369 4.915 4.556 -0.017 0.000 0.330 871 H C 0.129 175.502 175.328 0.075 0.000 1.057 871 H CA -0.227 55.850 56.048 0.049 0.000 1.458 871 H CB 0.539 30.326 29.762 0.042 0.000 1.470 871 H HN 0.338 nan 8.280 nan 0.000 0.560 872 D N 3.880 124.156 120.400 -0.205 0.000 2.389 872 D HA -0.104 4.516 4.640 -0.032 0.000 0.263 872 D C -0.144 175.980 176.300 -0.293 0.000 1.255 872 D CA -0.063 53.698 54.000 -0.397 0.000 0.914 872 D CB 0.222 40.844 40.800 -0.296 0.000 1.116 872 D HN 0.517 nan 8.370 nan 0.000 0.502 873 W N 3.808 124.865 121.300 -0.405 0.000 3.211 873 W HA 0.388 5.022 4.660 -0.042 0.000 0.292 873 W C 1.319 177.796 176.519 -0.070 0.000 1.268 873 W CA 0.423 57.635 57.345 -0.222 0.000 1.702 873 W CB 0.002 29.473 29.460 0.018 0.000 1.092 873 W HN 0.739 nan 8.180 nan 0.000 0.643 874 G N 0.445 109.245 108.800 -0.001 0.000 2.233 874 G HA2 0.046 3.987 3.960 -0.032 0.000 0.162 874 G HA3 0.046 3.987 3.960 -0.032 0.000 0.162 874 G C -0.830 174.043 174.900 -0.045 0.000 1.327 874 G CA -0.335 44.782 45.100 0.029 0.000 1.187 874 G HN 0.181 nan 8.290 nan 0.000 0.479 875 I N -2.815 117.758 120.570 0.005 0.000 3.294 875 I HA 0.876 5.027 4.170 -0.032 0.000 0.311 875 I C -0.735 175.370 176.117 -0.020 0.000 1.111 875 I CA -1.140 60.172 61.300 0.020 0.000 0.976 875 I CB 2.536 40.566 38.000 0.050 0.000 1.260 875 I HN 0.721 nan 8.210 nan 0.000 0.474 876 H N 1.404 120.454 119.070 -0.034 0.000 2.771 876 H HA 0.736 5.272 4.556 -0.033 0.000 0.361 876 H C -1.575 173.708 175.328 -0.076 0.000 1.108 876 H CA -0.339 55.684 56.048 -0.042 0.000 1.201 876 H CB 2.367 32.171 29.762 0.069 0.000 1.681 876 H HN 0.721 nan 8.280 nan 0.000 0.534 877 V N 1.567 121.331 119.914 -0.251 0.000 3.181 877 V HA 0.547 4.647 4.120 -0.032 0.000 0.308 877 V C -0.857 175.171 176.094 -0.111 0.000 1.214 877 V CA -1.173 60.998 62.300 -0.215 0.000 1.053 877 V CB 2.308 33.786 31.823 -0.575 0.000 1.069 877 V HN 0.684 nan 8.190 nan 0.000 0.441 878 K N 1.357 121.738 120.400 -0.032 0.000 2.213 878 K HA 0.540 4.841 4.320 -0.032 0.000 0.270 878 K C -1.913 174.771 176.600 0.140 0.000 1.002 878 K CA -0.546 55.775 56.287 0.057 0.000 0.868 878 K CB 1.154 33.684 32.500 0.049 0.000 1.093 878 K HN 0.868 nan 8.250 nan 0.000 0.454 879 Y N 6.023 126.345 120.300 0.037 0.000 2.326 879 Y HA 0.268 4.799 4.550 -0.031 0.000 0.329 879 Y C -0.182 175.759 175.900 0.068 0.000 0.973 879 Y CA -0.498 57.690 58.100 0.146 0.000 1.162 879 Y CB 0.592 39.154 38.460 0.169 0.000 1.147 879 Y HN 0.925 nan 8.280 nan 0.000 0.456 880 K N 0.973 121.148 120.400 -0.375 0.000 1.795 880 K HA -0.297 4.004 4.320 -0.032 0.000 0.138 880 K C 0.822 177.208 176.600 -0.357 0.000 1.027 880 K CA 2.226 58.236 56.287 -0.463 0.000 0.303 880 K CB -1.602 30.500 32.500 -0.665 0.000 0.699 880 K HN 0.726 nan 8.250 nan 0.000 0.789 881 T N -0.343 113.854 114.554 -0.596 0.000 3.054 881 T HA 0.356 4.687 4.350 -0.032 0.000 0.255 881 T C 0.286 174.768 174.700 -0.364 0.000 1.035 881 T CA -0.329 61.495 62.100 -0.459 0.000 0.941 881 T CB -0.111 68.477 68.868 -0.467 0.000 1.026 881 T HN 0.207 nan 8.240 nan 0.000 0.533 882 F N 1.948 121.953 119.950 0.091 0.000 2.397 882 F HA 0.626 5.134 4.527 -0.032 0.000 0.331 882 F C 0.569 176.444 175.800 0.126 0.000 1.090 882 F CA -1.808 56.278 58.000 0.143 0.000 1.065 882 F CB 0.966 40.109 39.000 0.238 0.000 1.184 882 F HN 0.026 nan 8.300 nan 0.000 0.499 883 E N 3.973 124.383 120.200 0.351 0.000 2.158 883 E HA 0.632 4.963 4.350 -0.032 0.000 0.271 883 E C -0.709 176.030 176.600 0.231 0.000 0.911 883 E CA -0.474 56.096 56.400 0.283 0.000 0.767 883 E CB 2.436 32.343 29.700 0.346 0.000 1.120 883 E HN 0.634 nan 8.360 nan 0.000 0.405 884 I N -0.929 119.531 120.570 -0.183 0.000 3.004 884 I HA 0.582 4.733 4.170 -0.032 0.000 0.305 884 I C -2.977 172.591 176.117 -0.914 0.000 1.312 884 I CA -2.944 58.112 61.300 -0.406 0.000 0.992 884 I CB 2.759 40.620 38.000 -0.231 0.000 1.282 884 I HN 0.152 nan 8.210 nan 0.000 0.449 885 P HA 0.317 nan 4.420 nan 0.000 0.288 885 P C -0.959 176.162 177.300 -0.298 0.000 1.267 885 P CA -0.364 62.490 63.100 -0.410 0.000 0.815 885 P CB 2.093 33.704 31.700 -0.147 0.000 0.989 886 V N 5.105 124.870 119.914 -0.247 0.000 2.409 886 V HA 0.333 4.433 4.120 -0.032 0.000 0.290 886 V C 0.619 176.729 176.094 0.027 0.000 1.017 886 V CA -0.686 61.515 62.300 -0.165 0.000 0.841 886 V CB 1.211 32.866 31.823 -0.280 0.000 1.003 886 V HN 0.457 nan 8.190 nan 0.000 0.426 887 I N 2.356 123.007 120.570 0.134 0.000 2.793 887 I HA 0.718 4.869 4.170 -0.032 0.000 0.313 887 I C -0.160 176.284 176.117 0.545 0.000 0.998 887 I CA -0.818 60.679 61.300 0.329 0.000 1.140 887 I CB 1.760 39.931 38.000 0.285 0.000 1.327 887 I HN 0.674 nan 8.210 nan 0.000 0.491 888 K N 3.427 124.151 120.400 0.540 0.000 2.394 888 K HA 0.339 4.639 4.320 -0.032 0.000 0.260 888 K C 0.135 176.835 176.600 0.165 0.000 0.967 888 K CA -0.693 55.865 56.287 0.452 0.000 0.855 888 K CB 2.417 35.063 32.500 0.245 0.000 1.101 888 K HN 0.649 nan 8.250 nan 0.000 0.433 889 I N 2.525 122.746 120.570 -0.582 0.000 2.381 889 I HA -0.282 3.868 4.170 -0.032 0.000 0.255 889 I C 2.059 177.984 176.117 -0.320 0.000 1.140 889 I CA 1.618 62.353 61.300 -0.943 0.000 1.404 889 I CB -0.263 36.534 38.000 -2.005 0.000 1.075 889 I HN 0.928 nan 8.210 nan 0.000 0.433 890 E N -0.294 119.778 120.200 -0.213 0.000 2.204 890 E HA -0.169 4.162 4.350 -0.032 0.000 0.195 890 E C 1.788 178.353 176.600 -0.059 0.000 0.990 890 E CA 1.227 57.562 56.400 -0.109 0.000 0.821 890 E CB 0.008 29.670 29.700 -0.064 0.000 0.750 890 E HN 0.493 nan 8.360 nan 0.000 0.477 891 S N -0.219 115.441 115.700 -0.067 0.000 2.650 891 S HA 0.112 4.563 4.470 -0.032 0.000 0.219 891 S C -0.335 173.933 174.600 -0.554 0.000 0.960 891 S CA 0.141 58.232 58.200 -0.182 0.000 0.925 891 S CB -0.044 62.974 63.200 -0.302 0.000 0.775 891 S HN 0.103 nan 8.310 nan 0.000 0.525 892 F N -0.392 119.466 119.950 -0.152 0.000 2.664 892 F HA 0.619 5.127 4.527 -0.031 0.000 0.329 892 F C -0.349 175.314 175.800 -0.228 0.000 1.090 892 F CA -1.240 56.627 58.000 -0.222 0.000 0.978 892 F CB 1.203 39.998 39.000 -0.341 0.000 1.378 892 F HN -0.343 nan 8.300 nan 0.000 0.495 893 V N 1.895 121.797 119.914 -0.019 0.000 2.540 893 V HA 0.455 4.556 4.120 -0.032 0.000 0.302 893 V C -0.721 175.276 176.094 -0.162 0.000 1.035 893 V CA -0.937 61.290 62.300 -0.122 0.000 0.873 893 V CB 1.628 33.383 31.823 -0.112 0.000 0.992 893 V HN 0.489 nan 8.190 nan 0.000 0.428 894 V N 3.838 123.606 119.914 -0.243 0.000 2.461 894 V HA 0.354 4.455 4.120 -0.032 0.000 0.275 894 V C 0.198 176.186 176.094 -0.178 0.000 1.047 894 V CA -0.205 61.934 62.300 -0.269 0.000 0.955 894 V CB 1.301 32.877 31.823 -0.411 0.000 0.988 894 V HN 0.955 nan 8.190 nan 0.000 0.471 895 E N 3.815 123.927 120.200 -0.147 0.000 2.165 895 E HA 0.200 4.531 4.350 -0.032 0.000 0.266 895 E C -0.937 175.623 176.600 -0.066 0.000 0.889 895 E CA -0.629 55.711 56.400 -0.101 0.000 0.756 895 E CB 1.272 30.913 29.700 -0.099 0.000 1.131 895 E HN 0.798 nan 8.360 nan 0.000 0.411 896 D N 5.021 125.406 120.400 -0.025 0.000 2.390 896 D HA 0.039 4.659 4.640 -0.032 0.000 0.249 896 D C 1.241 177.551 176.300 0.016 0.000 1.144 896 D CA -0.065 53.944 54.000 0.016 0.000 0.880 896 D CB 0.946 41.767 40.800 0.035 0.000 1.182 896 D HN 0.588 nan 8.370 nan 0.000 0.451 897 I N 3.090 123.684 120.570 0.039 0.000 2.315 897 I HA -0.213 3.937 4.170 -0.032 0.000 0.248 897 I C 2.259 178.407 176.117 0.051 0.000 1.117 897 I CA 0.898 62.231 61.300 0.055 0.000 1.404 897 I CB -0.102 37.960 38.000 0.103 0.000 1.071 897 I HN 0.433 nan 8.210 nan 0.000 0.419 898 A N -0.003 122.847 122.820 0.050 0.000 2.218 898 A HA -0.028 4.272 4.320 -0.032 0.000 0.209 898 A C 2.016 179.619 177.584 0.032 0.000 1.168 898 A CA 1.419 53.481 52.037 0.042 0.000 0.804 898 A CB -0.558 18.468 19.000 0.044 0.000 0.834 898 A HN 0.508 nan 8.150 nan 0.000 0.482 899 T N -7.133 107.437 114.554 0.027 0.000 2.966 899 T HA 0.417 4.748 4.350 -0.032 0.000 0.254 899 T C 1.514 176.219 174.700 0.008 0.000 0.961 899 T CA 1.132 63.242 62.100 0.018 0.000 0.915 899 T CB 0.220 69.099 68.868 0.018 0.000 1.186 899 T HN 1.570 nan 8.240 nan 0.000 0.505 900 G N 1.435 110.238 108.800 0.005 0.000 2.234 900 G HA2 -0.274 3.667 3.960 -0.032 0.000 0.260 900 G HA3 -0.274 3.667 3.960 -0.032 0.000 0.260 900 G C 0.225 175.113 174.900 -0.020 0.000 0.987 900 G CA 0.018 45.115 45.100 -0.006 0.000 0.625 900 G HN 0.865 nan 8.290 nan 0.000 0.532 901 V N 1.330 121.234 119.914 -0.017 0.000 2.843 901 V HA 0.249 4.350 4.120 -0.032 0.000 0.305 901 V C 0.770 176.832 176.094 -0.053 0.000 1.120 901 V CA 1.114 63.395 62.300 -0.030 0.000 1.254 901 V CB 1.057 32.870 31.823 -0.016 0.000 0.901 901 V HN 0.603 nan 8.190 nan 0.000 0.503 902 Q N 1.908 121.660 119.800 -0.079 0.000 2.433 902 Q HA 0.703 5.023 4.340 -0.032 0.000 0.279 902 Q C -0.993 174.905 176.000 -0.170 0.000 1.105 902 Q CA -0.740 54.993 55.803 -0.116 0.000 0.815 902 Q CB 2.664 31.338 28.738 -0.107 0.000 1.403 902 Q HN 0.802 nan 8.270 nan 0.000 0.435 903 T N 1.087 115.491 114.554 -0.250 0.000 2.933 903 T HA 0.482 4.813 4.350 -0.032 0.000 0.305 903 T C -1.020 173.369 174.700 -0.518 0.000 1.092 903 T CA -0.685 61.166 62.100 -0.416 0.000 1.008 903 T CB 0.838 69.380 68.868 -0.545 0.000 1.102 903 T HN 0.331 nan 8.240 nan 0.000 0.469 904 L N 3.140 124.040 121.223 -0.539 0.000 2.276 904 L HA 0.557 4.878 4.340 -0.032 0.000 0.286 904 L C -1.091 175.444 176.870 -0.558 0.000 1.024 904 L CA -0.915 53.666 54.840 -0.433 0.000 0.826 904 L CB 0.378 42.280 42.059 -0.262 0.000 1.211 904 L HN 0.606 nan 8.230 nan 0.000 0.422 905 Y N 0.718 120.838 120.300 -0.300 0.000 2.419 905 Y HA 0.270 4.804 4.550 -0.027 0.000 0.328 905 Y C 1.063 176.808 175.900 -0.257 0.000 1.162 905 Y CA -0.212 57.712 58.100 -0.293 0.000 1.174 905 Y CB 2.139 40.346 38.460 -0.422 0.000 1.228 905 Y HN 0.551 nan 8.280 nan 0.000 0.473 906 S N 0.589 116.275 115.700 -0.024 0.000 2.564 906 S HA 0.300 4.750 4.470 -0.032 0.000 0.231 906 S C -0.108 174.450 174.600 -0.069 0.000 1.067 906 S CA 0.020 58.185 58.200 -0.057 0.000 0.908 906 S CB 0.155 63.338 63.200 -0.029 0.000 0.809 906 S HN 0.598 nan 8.310 nan 0.000 0.491 907 K N -0.280 120.097 120.400 -0.037 0.000 2.316 907 K HA 0.271 4.571 4.320 -0.032 0.000 0.251 907 K C -0.577 176.002 176.600 -0.034 0.000 0.934 907 K CA -0.728 55.554 56.287 -0.008 0.000 0.802 907 K CB 1.204 33.739 32.500 0.060 0.000 1.171 907 K HN 0.196 nan 8.250 nan 0.000 0.426 908 W N 2.728 123.986 121.300 -0.070 0.000 2.358 908 W HA -0.203 4.442 4.660 -0.025 0.000 0.303 908 W C 2.042 178.500 176.519 -0.101 0.000 1.208 908 W CA 1.285 58.525 57.345 -0.175 0.000 1.274 908 W CB -0.010 29.197 29.460 -0.421 0.000 1.138 908 W HN 0.671 nan 8.180 nan 0.000 0.515 909 K N -0.261 120.265 120.400 0.211 0.000 2.189 909 K HA -0.253 4.048 4.320 -0.032 0.000 0.207 909 K C 1.054 177.688 176.600 0.056 0.000 1.046 909 K CA 2.146 58.519 56.287 0.143 0.000 0.928 909 K CB -0.656 31.924 32.500 0.134 0.000 0.720 909 K HN 0.139 nan 8.250 nan 0.000 0.458 910 D N -0.090 120.306 120.400 -0.008 0.000 2.289 910 D HA -0.033 4.587 4.640 -0.032 0.000 0.207 910 D C -0.154 175.869 176.300 -0.461 0.000 0.966 910 D CA 0.408 54.348 54.000 -0.099 0.000 0.868 910 D CB -0.036 40.842 40.800 0.131 0.000 0.943 910 D HN 0.160 nan 8.370 nan 0.000 0.514 911 F N 2.419 121.906 119.950 -0.772 0.000 2.375 911 F HA 0.213 4.725 4.527 -0.024 0.000 0.362 911 F C -0.572 174.968 175.800 -0.432 0.000 1.129 911 F CA -1.281 56.078 58.000 -1.068 0.000 1.154 911 F CB -0.302 37.858 39.000 -1.399 0.000 1.205 911 F HN -0.172 nan 8.300 nan 0.000 0.513 912 H N 7.786 126.905 119.070 0.081 0.000 2.741 912 H HA 0.412 4.949 4.556 -0.031 0.000 0.282 912 H C -0.535 174.741 175.328 -0.087 0.000 1.122 912 H CA -0.351 55.671 56.048 -0.043 0.000 1.293 912 H CB 0.206 29.983 29.762 0.024 0.000 1.415 912 H HN 0.495 nan 8.280 nan 0.000 0.472 913 F N -1.230 118.484 119.950 -0.393 0.000 2.764 913 F HA 0.462 4.972 4.527 -0.028 0.000 0.347 913 F C -0.144 175.535 175.800 -0.202 0.000 1.151 913 F CA -1.816 55.974 58.000 -0.351 0.000 1.021 913 F CB 1.146 39.742 39.000 -0.674 0.000 1.438 913 F HN 0.192 nan 8.300 nan 0.000 0.516 914 E N 1.379 121.432 120.200 -0.244 0.000 2.104 914 E HA 0.148 4.478 4.350 -0.032 0.000 0.278 914 E C -1.113 175.155 176.600 -0.553 0.000 1.127 914 E CA -0.246 55.974 56.400 -0.299 0.000 0.897 914 E CB 0.373 30.029 29.700 -0.073 0.000 1.043 914 E HN 0.484 nan 8.360 nan 0.000 0.410 915 K N 5.472 125.485 120.400 -0.644 0.000 2.257 915 K HA 0.275 4.575 4.320 -0.032 0.000 0.270 915 K C -0.355 176.068 176.600 -0.294 0.000 1.098 915 K CA -0.230 55.708 56.287 -0.581 0.000 0.943 915 K CB 0.545 32.704 32.500 -0.568 0.000 1.316 915 K HN 0.462 nan 8.250 nan 0.000 0.447 916 I N 4.849 125.305 120.570 -0.191 0.000 2.396 916 I HA 0.138 4.289 4.170 -0.032 0.000 0.289 916 I C -2.067 173.975 176.117 -0.125 0.000 1.056 916 I CA -2.402 58.823 61.300 -0.125 0.000 1.365 916 I CB 0.555 38.514 38.000 -0.069 0.000 1.407 916 I HN 0.210 nan 8.210 nan 0.000 0.509 917 P HA -0.073 nan 4.420 nan 0.000 0.267 917 P C -0.320 176.975 177.300 -0.007 0.000 1.200 917 P CA -0.148 62.904 63.100 -0.080 0.000 0.772 917 P CB 0.339 32.001 31.700 -0.064 0.000 0.855 918 F N 2.996 122.871 119.950 -0.125 0.000 2.595 918 F HA 0.109 4.616 4.527 -0.032 0.000 0.359 918 F C 0.449 176.236 175.800 -0.021 0.000 1.147 918 F CA 0.625 58.579 58.000 -0.077 0.000 1.341 918 F CB 0.190 39.155 39.000 -0.058 0.000 1.104 918 F HN 0.228 nan 8.300 nan 0.000 0.603 919 D N 6.453 126.345 120.400 -0.846 0.000 2.863 919 D HA 0.260 4.880 4.640 -0.032 0.000 0.245 919 D C -2.298 173.527 176.300 -0.791 0.000 1.211 919 D CA -1.563 52.062 54.000 -0.625 0.000 0.888 919 D CB 2.623 43.241 40.800 -0.304 0.000 1.483 919 D HN 0.190 nan 8.370 nan 0.000 0.533 920 P HA -0.090 nan 4.420 nan 0.000 0.213 920 P C 1.204 178.398 177.300 -0.178 0.000 1.170 920 P CA 1.694 64.668 63.100 -0.210 0.000 0.893 920 P CB 0.211 31.919 31.700 0.015 0.000 0.784 921 A N 0.336 123.079 122.820 -0.128 0.000 1.894 921 A HA -0.359 3.941 4.320 -0.032 0.000 0.220 921 A C 2.144 179.658 177.584 -0.116 0.000 1.237 921 A CA 2.524 54.506 52.037 -0.091 0.000 0.660 921 A CB -1.655 17.298 19.000 -0.079 0.000 0.835 921 A HN 0.246 nan 8.150 nan 0.000 0.461 922 E N -1.048 119.051 120.200 -0.168 0.000 2.147 922 E HA -0.188 4.142 4.350 -0.032 0.000 0.199 922 E C 0.900 177.409 176.600 -0.152 0.000 1.005 922 E CA 1.041 57.349 56.400 -0.153 0.000 0.810 922 E CB -0.198 29.392 29.700 -0.183 0.000 0.736 922 E HN 0.685 nan 8.360 nan 0.000 0.460 923 M N 0.000 119.461 119.600 -0.232 0.000 2.572 923 M HA 0.000 4.461 4.480 -0.032 0.000 0.227 923 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 923 M CB 0.000 32.327 32.600 -0.455 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411