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_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 0.000 176.654 176.600 0.090 0.000 0.988 803 K CA 0.000 56.335 56.287 0.079 0.000 0.838 803 K CB 0.000 32.545 32.500 0.076 0.000 1.064 804 E N 2.560 122.817 120.200 0.094 0.000 2.437 804 E HA 0.036 4.386 4.350 -0.000 0.000 0.263 804 E C 0.050 176.720 176.600 0.116 0.000 1.030 804 E CA 0.158 56.614 56.400 0.093 0.000 0.934 804 E CB 0.155 29.907 29.700 0.087 0.000 0.943 804 E HN 0.317 nan 8.360 nan 0.000 0.444 805 N N 1.805 120.572 118.700 0.110 0.000 2.503 805 N HA 0.070 4.810 4.740 -0.000 0.000 0.267 805 N C -0.851 174.746 175.510 0.144 0.000 1.214 805 N CA 0.192 53.322 53.050 0.132 0.000 0.959 805 N CB 0.687 39.254 38.487 0.134 0.000 1.142 805 N HN 0.229 nan 8.380 nan 0.000 0.455 806 K N 0.916 121.396 120.400 0.133 0.000 2.466 806 K HA 0.430 4.750 4.320 -0.000 0.000 0.260 806 K C -0.937 175.644 176.600 -0.032 0.000 1.011 806 K CA -0.872 55.461 56.287 0.077 0.000 0.871 806 K CB 1.680 34.236 32.500 0.093 0.000 1.404 806 K HN 0.405 nan 8.250 nan 0.000 0.450 807 K N 1.182 121.494 120.400 -0.147 0.000 2.123 807 K HA 0.488 4.808 4.320 -0.000 0.000 0.259 807 K C -0.871 175.577 176.600 -0.254 0.000 0.960 807 K CA -0.537 55.536 56.287 -0.358 0.000 0.872 807 K CB 1.073 33.360 32.500 -0.355 0.000 1.079 807 K HN 0.282 nan 8.250 nan 0.000 0.440 808 L N 4.664 125.713 121.223 -0.289 0.000 2.319 808 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 808 L C -0.882 175.947 176.870 -0.069 0.000 1.005 808 L CA -0.763 53.941 54.840 -0.226 0.000 0.828 808 L CB 0.644 42.437 42.059 -0.444 0.000 1.227 808 L HN 0.387 nan 8.230 nan 0.000 0.415 809 L N 2.282 123.524 121.223 0.031 0.000 2.334 809 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 809 L C 0.133 177.093 176.870 0.150 0.000 1.013 809 L CA -0.708 54.187 54.840 0.092 0.000 0.816 809 L CB 2.355 44.428 42.059 0.022 0.000 1.278 809 L HN 0.623 nan 8.230 nan 0.000 0.431 810 C N 2.274 121.675 119.300 0.168 0.000 2.677 810 C HA 0.044 4.504 4.460 -0.000 0.000 0.398 810 C C 2.106 177.092 174.990 -0.006 0.000 1.378 810 C CA -0.337 58.751 59.018 0.117 0.000 1.543 810 C CB -0.619 27.364 27.740 0.405 0.000 2.356 810 C HN 0.956 nan 8.230 nan 0.000 0.609 811 R N 4.231 124.667 120.500 -0.106 0.000 2.196 811 R HA -0.256 4.084 4.340 -0.000 0.000 0.259 811 R C 2.146 178.335 176.300 -0.186 0.000 1.154 811 R CA 2.901 58.924 56.100 -0.128 0.000 0.976 811 R CB -0.172 30.067 30.300 -0.102 0.000 0.888 811 R HN 0.929 nan 8.270 nan 0.000 0.453 812 K N -1.409 118.802 120.400 -0.316 0.000 2.108 812 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 812 K C 2.389 178.918 176.600 -0.119 0.000 1.036 812 K CA 0.894 57.014 56.287 -0.278 0.000 0.965 812 K CB -0.791 31.430 32.500 -0.465 0.000 0.804 812 K HN 0.348 nan 8.250 nan 0.000 0.454 813 C N 0.528 119.796 119.300 -0.054 0.000 2.457 813 C HA 0.275 4.735 4.460 -0.000 0.000 0.278 813 C C 0.751 175.752 174.990 0.018 0.000 1.309 813 C CA 0.164 59.183 59.018 0.003 0.000 1.735 813 C CB -0.426 27.343 27.740 0.048 0.000 1.992 813 C HN 0.632 nan 8.230 nan 0.000 0.493 814 K N -0.207 120.215 120.400 0.036 0.000 3.425 814 K HA -0.100 4.220 4.320 -0.000 0.000 0.288 814 K C 0.276 176.920 176.600 0.073 0.000 1.373 814 K CA 1.078 57.386 56.287 0.036 0.000 0.901 814 K CB -2.498 30.007 32.500 0.007 0.000 1.490 814 K HN 0.959 nan 8.250 nan 0.000 0.484 815 A N 1.380 124.275 122.820 0.126 0.000 2.477 815 A HA 0.356 4.676 4.320 -0.000 0.000 0.246 815 A C 0.552 178.248 177.584 0.187 0.000 1.078 815 A CA -0.277 51.853 52.037 0.156 0.000 0.770 815 A CB 0.242 19.360 19.000 0.196 0.000 1.011 815 A HN 0.303 nan 8.150 nan 0.000 0.494 816 L N 3.160 124.467 121.223 0.140 0.000 2.534 816 L HA 0.379 4.719 4.340 -0.000 0.000 0.271 816 L C 1.015 178.014 176.870 0.214 0.000 1.178 816 L CA 1.130 56.035 54.840 0.107 0.000 0.907 816 L CB 0.221 42.315 42.059 0.058 0.000 1.164 816 L HN 0.772 nan 8.230 nan 0.000 0.482 817 A N 4.979 127.928 122.820 0.216 0.000 1.887 817 A HA 0.362 4.682 4.320 -0.000 0.000 0.210 817 A C 0.867 178.679 177.584 0.380 0.000 1.221 817 A CA 0.878 53.147 52.037 0.388 0.000 0.635 817 A CB -0.387 18.769 19.000 0.259 0.000 0.881 817 A HN 1.086 nan 8.150 nan 0.000 0.456 818 C N -5.251 114.099 119.300 0.084 0.000 3.211 818 C HA 0.702 5.162 4.460 -0.000 0.000 0.350 818 C C -1.324 173.557 174.990 -0.182 0.000 1.413 818 C CA -1.647 57.422 59.018 0.084 0.000 1.203 818 C CB -0.323 27.442 27.740 0.042 0.000 1.506 818 C HN 0.396 nan 8.230 nan 0.000 0.448 819 Y N 0.410 120.692 120.300 -0.030 0.000 2.534 819 Y HA 0.568 5.117 4.550 -0.000 0.000 0.329 819 Y C 1.961 177.798 175.900 -0.105 0.000 1.154 819 Y CA 0.226 58.298 58.100 -0.047 0.000 1.192 819 Y CB 1.396 39.852 38.460 -0.006 0.000 1.275 819 Y HN 0.877 nan 8.280 nan 0.000 0.491 820 T N -3.163 111.402 114.554 0.018 0.000 3.113 820 T HA 0.071 4.421 4.350 -0.000 0.000 0.256 820 T C 1.609 176.333 174.700 0.040 0.000 1.131 820 T CA 0.640 62.672 62.100 -0.113 0.000 1.074 820 T CB -0.264 68.412 68.868 -0.319 0.000 0.944 820 T HN 0.642 nan 8.240 nan 0.000 0.516 821 A N 1.986 124.865 122.820 0.098 0.000 2.119 821 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 821 A C 1.732 179.349 177.584 0.055 0.000 1.153 821 A CA 0.891 52.977 52.037 0.081 0.000 0.692 821 A CB -0.227 18.810 19.000 0.062 0.000 0.799 821 A HN 0.467 nan 8.150 nan 0.000 0.458 822 D N -0.530 119.901 120.400 0.051 0.000 2.363 822 D HA 0.196 4.836 4.640 -0.000 0.000 0.214 822 D C 0.021 176.312 176.300 -0.015 0.000 1.093 822 D CA 0.156 54.170 54.000 0.023 0.000 0.837 822 D CB 0.442 41.267 40.800 0.041 0.000 0.948 822 D HN 0.161 nan 8.370 nan 0.000 0.507 823 V N 1.557 121.472 119.914 0.003 0.000 2.644 823 V HA 0.376 4.496 4.120 -0.000 0.000 0.295 823 V C 0.452 176.572 176.094 0.045 0.000 1.053 823 V CA -0.436 61.866 62.300 0.004 0.000 0.987 823 V CB 1.818 33.676 31.823 0.058 0.000 1.006 823 V HN -0.046 nan 8.190 nan 0.000 0.472 824 R N 2.102 122.596 120.500 -0.009 0.000 2.725 824 R HA 0.626 4.966 4.340 -0.000 0.000 0.277 824 R C -1.544 174.641 176.300 -0.191 0.000 0.987 824 R CA -0.685 55.397 56.100 -0.030 0.000 0.901 824 R CB 2.174 32.531 30.300 0.095 0.000 1.207 824 R HN 0.469 nan 8.270 nan 0.000 0.463 825 V N 3.415 123.158 119.914 -0.285 0.000 2.427 825 V HA 0.533 4.653 4.120 -0.000 0.000 0.286 825 V C 0.565 176.455 176.094 -0.339 0.000 1.034 825 V CA -0.703 61.263 62.300 -0.558 0.000 0.893 825 V CB 1.669 33.072 31.823 -0.700 0.000 0.982 825 V HN 0.547 nan 8.190 nan 0.000 0.452 826 I N 3.130 123.462 120.570 -0.398 0.000 2.362 826 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 826 I C 0.518 176.505 176.117 -0.218 0.000 0.994 826 I CA -0.365 60.716 61.300 -0.364 0.000 1.158 826 I CB 1.461 39.051 38.000 -0.683 0.000 1.315 826 I HN 0.789 nan 8.210 nan 0.000 0.451 827 E N 4.349 124.471 120.200 -0.130 0.000 2.791 827 E HA -0.260 4.090 4.350 -0.000 0.000 0.271 827 E C 0.492 177.042 176.600 -0.083 0.000 1.044 827 E CA 1.237 57.609 56.400 -0.047 0.000 0.814 827 E CB -1.009 28.696 29.700 0.008 0.000 1.400 827 E HN 0.844 nan 8.360 nan 0.000 0.423 828 E N -3.902 116.196 120.200 -0.171 0.000 4.250 828 E HA -0.379 3.971 4.350 -0.000 0.000 0.325 828 E C 0.838 177.254 176.600 -0.308 0.000 0.640 828 E CA 1.540 57.812 56.400 -0.214 0.000 1.343 828 E CB -1.967 27.661 29.700 -0.120 0.000 1.759 828 E HN 0.679 nan 8.360 nan 0.000 0.401 829 C N -1.090 118.000 119.300 -0.350 0.000 3.657 829 C HA 0.437 4.897 4.460 -0.000 0.000 0.291 829 C C 0.226 174.832 174.990 -0.640 0.000 1.572 829 C CA -0.597 58.175 59.018 -0.409 0.000 1.818 829 C CB -0.697 26.858 27.740 -0.307 0.000 2.903 829 C HN 0.229 nan 8.230 nan 0.000 0.632 830 H N 0.281 119.089 119.070 -0.437 0.000 2.539 830 H HA 0.600 5.156 4.556 -0.000 0.000 0.332 830 H C -1.257 173.693 175.328 -0.630 0.000 1.031 830 H CA 0.013 55.875 56.048 -0.310 0.000 1.206 830 H CB 0.618 30.345 29.762 -0.058 0.000 1.446 830 H HN 0.335 nan 8.280 nan 0.000 0.496 831 Y N 1.219 121.240 120.300 -0.465 0.000 2.342 831 Y HA 0.502 5.052 4.550 -0.000 0.000 0.334 831 Y C 0.776 176.446 175.900 -0.383 0.000 1.067 831 Y CA -0.549 57.208 58.100 -0.573 0.000 1.128 831 Y CB 2.040 39.787 38.460 -1.188 0.000 1.200 831 Y HN 0.531 nan 8.280 nan 0.000 0.464 832 T N 1.710 116.127 114.554 -0.228 0.000 2.887 832 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 832 T C -1.610 172.946 174.700 -0.239 0.000 1.087 832 T CA -0.634 61.319 62.100 -0.245 0.000 1.009 832 T CB 1.059 69.756 68.868 -0.285 0.000 1.203 832 T HN 0.322 nan 8.240 nan 0.000 0.518 833 V N 3.904 123.633 119.914 -0.308 0.000 2.384 833 V HA 0.448 4.567 4.120 -0.000 0.000 0.287 833 V C 0.101 176.157 176.094 -0.063 0.000 1.020 833 V CA -0.777 61.329 62.300 -0.324 0.000 0.850 833 V CB 1.429 32.710 31.823 -0.904 0.000 0.987 833 V HN 0.732 nan 8.190 nan 0.000 0.436 834 L N 5.499 126.725 121.223 0.005 0.000 2.395 834 L HA 0.637 4.977 4.340 -0.000 0.000 0.268 834 L C 0.762 177.700 176.870 0.115 0.000 1.223 834 L CA 0.245 55.133 54.840 0.080 0.000 1.093 834 L CB -0.131 41.959 42.059 0.052 0.000 1.349 834 L HN 0.866 nan 8.230 nan 0.000 0.427 835 G N 0.766 109.687 108.800 0.200 0.000 2.632 835 G HA2 0.329 4.289 3.960 -0.000 0.000 0.292 835 G HA3 0.329 4.289 3.960 -0.000 0.000 0.292 835 G C -0.687 174.395 174.900 0.304 0.000 1.465 835 G CA -0.464 44.781 45.100 0.242 0.000 0.824 835 G HN 0.393 nan 8.290 nan 0.000 0.509 836 D N 0.616 121.150 120.400 0.223 0.000 2.197 836 D HA 0.163 4.803 4.640 -0.000 0.000 0.212 836 D C 2.539 178.950 176.300 0.185 0.000 0.963 836 D CA 1.091 55.199 54.000 0.181 0.000 0.864 836 D CB -0.018 40.856 40.800 0.122 0.000 1.009 836 D HN 0.541 nan 8.370 nan 0.000 0.479 837 A N 0.597 123.537 122.820 0.199 0.000 1.892 837 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 837 A C 2.023 179.770 177.584 0.272 0.000 1.188 837 A CA 1.281 53.439 52.037 0.202 0.000 0.631 837 A CB -1.161 17.966 19.000 0.212 0.000 0.822 837 A HN 0.272 nan 8.150 nan 0.000 0.447 838 F N 0.808 120.903 119.950 0.241 0.000 2.102 838 F HA -0.149 4.378 4.527 0.000 0.000 0.298 838 F C 2.094 178.173 175.800 0.464 0.000 1.105 838 F CA 2.129 60.344 58.000 0.358 0.000 1.239 838 F CB -0.386 38.814 39.000 0.335 0.000 0.991 838 F HN 0.158 nan 8.300 nan 0.000 0.474 839 K N -0.132 120.444 120.400 0.294 0.000 2.127 839 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 839 K C 1.822 178.172 176.600 -0.416 0.000 1.047 839 K CA 1.916 58.166 56.287 -0.063 0.000 0.927 839 K CB -0.362 32.186 32.500 0.080 0.000 0.716 839 K HN 0.288 nan 8.250 nan 0.000 0.450 840 E N -0.234 119.878 120.200 -0.147 0.000 2.511 840 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 840 E C 0.607 177.132 176.600 -0.124 0.000 1.066 840 E CA 0.462 56.779 56.400 -0.139 0.000 0.871 840 E CB 0.108 29.789 29.700 -0.031 0.000 0.863 840 E HN 0.286 nan 8.360 nan 0.000 0.520 841 C N -0.128 119.096 119.300 -0.128 0.000 3.019 841 C HA 0.317 4.777 4.460 -0.000 0.000 0.295 841 C C 0.389 175.298 174.990 -0.135 0.000 1.256 841 C CA -0.676 58.335 59.018 -0.011 0.000 1.706 841 C CB -0.963 26.911 27.740 0.222 0.000 2.153 841 C HN 0.476 nan 8.230 nan 0.000 0.618 842 F N 0.779 120.527 119.950 -0.336 0.000 2.618 842 F HA 0.856 5.383 4.527 0.000 0.000 0.332 842 F C -0.714 174.959 175.800 -0.212 0.000 1.061 842 F CA -1.447 56.306 58.000 -0.411 0.000 0.974 842 F CB 0.892 39.690 39.000 -0.338 0.000 1.310 842 F HN -0.123 nan 8.300 nan 0.000 0.491 843 V N -0.530 119.379 119.914 -0.008 0.000 2.808 843 V HA 0.779 4.899 4.120 -0.000 0.000 0.308 843 V C -0.478 175.745 176.094 0.215 0.000 1.099 843 V CA -0.480 61.809 62.300 -0.020 0.000 0.920 843 V CB 0.675 32.452 31.823 -0.076 0.000 1.014 843 V HN 1.247 nan 8.190 nan 0.000 0.425 844 S N 3.553 119.350 115.700 0.162 0.000 2.707 844 S HA 0.812 5.282 4.470 -0.000 0.000 0.276 844 S C -0.035 174.618 174.600 0.088 0.000 1.179 844 S CA -0.876 57.434 58.200 0.183 0.000 0.992 844 S CB 1.533 64.805 63.200 0.119 0.000 1.030 844 S HN 0.916 nan 8.310 nan 0.000 0.554 845 R N 0.376 120.896 120.500 0.033 0.000 2.857 845 R HA 0.240 4.580 4.340 -0.000 0.000 0.216 845 R C -3.147 172.934 176.300 -0.366 0.000 1.555 845 R CA -1.151 54.828 56.100 -0.201 0.000 1.408 845 R CB 1.103 31.190 30.300 -0.354 0.000 1.553 845 R HN 0.455 nan 8.270 nan 0.000 0.708 846 P HA -0.156 nan 4.420 nan 0.000 0.248 846 P C -0.374 176.994 177.300 0.112 0.000 1.127 846 P CA 1.264 64.364 63.100 -0.001 0.000 0.801 846 P CB 0.240 31.959 31.700 0.030 0.000 0.732 847 H N 2.174 121.307 119.070 0.105 0.000 4.643 847 H HA 0.251 4.807 4.556 -0.000 0.000 0.109 847 H C -1.287 174.093 175.328 0.086 0.000 1.249 847 H CA -0.619 55.487 56.048 0.097 0.000 0.820 847 H CB -0.912 28.927 29.762 0.129 0.000 1.474 847 H HN 0.267 nan 8.280 nan 0.000 0.233 848 P HA -0.039 nan 4.420 nan 0.000 0.269 848 P C 0.079 177.458 177.300 0.132 0.000 1.205 848 P CA 0.351 63.550 63.100 0.165 0.000 0.780 848 P CB 1.102 32.909 31.700 0.178 0.000 0.858 849 K N 1.950 122.413 120.400 0.106 0.000 1.990 849 K HA -0.193 4.127 4.320 -0.000 0.000 0.225 849 K C -0.717 175.919 176.600 0.061 0.000 1.053 849 K CA 2.119 58.452 56.287 0.076 0.000 0.982 849 K CB -1.526 31.016 32.500 0.069 0.000 0.734 849 K HN 0.584 nan 8.250 nan 0.000 0.448 850 P HA 0.148 nan 4.420 nan 0.000 0.220 850 P C -0.525 176.850 177.300 0.124 0.000 1.051 850 P CA 0.462 63.650 63.100 0.146 0.000 1.049 850 P CB 1.163 33.040 31.700 0.295 0.000 0.926 851 K N -1.491 118.884 120.400 -0.043 0.000 2.772 851 K HA 0.165 4.485 4.320 -0.000 0.000 0.292 851 K C -1.352 174.921 176.600 -0.544 0.000 1.049 851 K CA -0.443 55.781 56.287 -0.105 0.000 0.846 851 K CB 0.614 33.266 32.500 0.253 0.000 1.514 851 K HN -0.365 nan 8.250 nan 0.000 0.373 852 Q N 2.989 122.604 119.800 -0.309 0.000 3.008 852 Q HA 0.208 4.548 4.340 -0.000 0.000 0.307 852 Q C -1.050 174.825 176.000 -0.207 0.000 1.273 852 Q CA -0.373 55.244 55.803 -0.309 0.000 1.091 852 Q CB -0.563 28.100 28.738 -0.126 0.000 1.393 852 Q HN 0.352 nan 8.270 nan 0.000 0.521 853 F N 0.069 120.042 119.950 0.040 0.000 2.589 853 F HA 0.024 4.551 4.527 -0.000 0.000 0.352 853 F C 1.582 177.256 175.800 -0.210 0.000 1.168 853 F CA -0.692 57.274 58.000 -0.057 0.000 1.353 853 F CB -0.491 38.490 39.000 -0.032 0.000 1.116 853 F HN 0.150 nan 8.300 nan 0.000 0.608 854 S N 0.325 115.993 115.700 -0.054 0.000 2.542 854 S HA 0.088 4.558 4.470 -0.000 0.000 0.287 854 S C 0.979 175.333 174.600 -0.410 0.000 1.315 854 S CA -0.182 57.915 58.200 -0.172 0.000 1.037 854 S CB 0.067 63.196 63.200 -0.118 0.000 0.822 854 S HN 1.769 nan 8.310 nan 0.000 0.513 855 S N 0.254 115.832 115.700 -0.203 0.000 3.002 855 S HA -0.271 4.199 4.470 -0.000 0.000 0.289 855 S C 0.196 174.853 174.600 0.095 0.000 1.309 855 S CA 1.437 59.598 58.200 -0.065 0.000 1.195 855 S CB -2.859 60.313 63.200 -0.047 0.000 1.433 855 S HN 2.200 nan 8.310 nan 0.000 0.711 856 F N -2.442 117.538 119.950 0.050 0.000 2.829 856 F HA 0.718 5.245 4.527 0.000 0.000 0.319 856 F C -1.043 174.711 175.800 -0.077 0.000 1.153 856 F CA -1.014 57.000 58.000 0.024 0.000 0.912 856 F CB 0.851 39.868 39.000 0.027 0.000 1.292 856 F HN 0.124 nan 8.300 nan 0.000 0.447 857 E N 3.100 123.457 120.200 0.262 0.000 2.145 857 E HA 0.313 4.663 4.350 -0.000 0.000 0.270 857 E C -0.800 175.790 176.600 -0.017 0.000 0.906 857 E CA -0.758 55.659 56.400 0.029 0.000 0.761 857 E CB 1.783 31.475 29.700 -0.012 0.000 1.116 857 E HN 0.677 nan 8.360 nan 0.000 0.408 858 K N 2.533 122.861 120.400 -0.121 0.000 2.185 858 K HA 0.020 4.340 4.320 -0.000 0.000 0.245 858 K C 0.819 177.419 176.600 0.001 0.000 1.035 858 K CA 0.635 56.908 56.287 -0.023 0.000 0.847 858 K CB 0.553 33.100 32.500 0.080 0.000 1.056 858 K HN 0.609 nan 8.250 nan 0.000 0.518 859 R N -1.473 119.057 120.500 0.049 0.000 4.105 859 R HA 0.190 4.530 4.340 -0.000 0.000 0.041 859 R C -1.497 174.846 176.300 0.071 0.000 0.789 859 R CA 0.474 56.607 56.100 0.055 0.000 2.377 859 R CB 0.235 30.570 30.300 0.059 0.000 1.294 859 R HN 0.518 nan 8.270 nan 0.000 0.464 860 A N 1.092 123.965 122.820 0.088 0.000 2.413 860 A HA 0.704 5.023 4.320 -0.000 0.000 0.307 860 A C -1.515 176.116 177.584 0.078 0.000 1.087 860 A CA -0.518 51.566 52.037 0.077 0.000 0.750 860 A CB 1.840 20.882 19.000 0.070 0.000 1.296 860 A HN 0.128 nan 8.150 nan 0.000 0.423 861 K N 1.756 122.184 120.400 0.047 0.000 2.253 861 K HA 0.485 4.805 4.320 -0.000 0.000 0.277 861 K C -0.279 176.216 176.600 -0.175 0.000 1.053 861 K CA -0.173 56.066 56.287 -0.079 0.000 0.892 861 K CB 0.207 32.718 32.500 0.018 0.000 1.102 861 K HN 0.625 nan 8.250 nan 0.000 0.469 862 I N 0.907 121.344 120.570 -0.222 0.000 2.472 862 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 862 I C -0.810 175.046 176.117 -0.436 0.000 1.016 862 I CA -0.557 60.703 61.300 -0.066 0.000 1.348 862 I CB 0.594 38.642 38.000 0.081 0.000 1.417 862 I HN 0.286 nan 8.210 nan 0.000 0.521 863 F N 3.564 123.459 119.950 -0.091 0.000 2.640 863 F HA 0.458 4.985 4.527 0.000 0.000 0.324 863 F C 0.080 175.466 175.800 -0.690 0.000 1.077 863 F CA -1.024 56.780 58.000 -0.327 0.000 0.965 863 F CB 0.966 39.852 39.000 -0.190 0.000 1.351 863 F HN 0.584 nan 8.300 nan 0.000 0.487 864 C N 1.681 120.565 119.300 -0.693 0.000 2.648 864 C HA 0.505 4.965 4.460 -0.000 0.000 0.419 864 C C 1.604 176.386 174.990 -0.346 0.000 1.352 864 C CA 0.191 58.715 59.018 -0.824 0.000 1.816 864 C CB -0.578 26.945 27.740 -0.362 0.000 2.598 864 C HN 0.911 nan 8.230 nan 0.000 0.598 865 A N 6.025 128.658 122.820 -0.312 0.000 1.929 865 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 865 A C 1.467 178.990 177.584 -0.102 0.000 1.176 865 A CA 0.769 52.703 52.037 -0.172 0.000 0.628 865 A CB -0.280 18.625 19.000 -0.159 0.000 0.816 865 A HN 0.871 nan 8.150 nan 0.000 0.444 866 R N 1.664 122.122 120.500 -0.069 0.000 2.770 866 R HA -0.040 4.300 4.340 -0.000 0.000 0.361 866 R C 0.344 176.624 176.300 -0.033 0.000 0.860 866 R CA 0.219 56.303 56.100 -0.026 0.000 1.071 866 R CB -0.821 29.488 30.300 0.014 0.000 0.907 866 R HN 0.731 nan 8.270 nan 0.000 0.403 867 Q N 2.171 121.949 119.800 -0.037 0.000 2.469 867 Q HA -0.159 4.181 4.340 -0.000 0.000 0.279 867 Q C 0.312 176.296 176.000 -0.026 0.000 1.097 867 Q CA 0.473 56.252 55.803 -0.039 0.000 0.951 867 Q CB 0.424 29.139 28.738 -0.037 0.000 1.297 867 Q HN 0.587 nan 8.270 nan 0.000 0.465 868 N N -0.691 117.993 118.700 -0.028 0.000 2.967 868 N HA -0.216 4.523 4.740 -0.000 0.000 0.218 868 N C -0.806 174.698 175.510 -0.011 0.000 0.870 868 N CA 1.258 54.297 53.050 -0.019 0.000 1.030 868 N CB -1.602 36.877 38.487 -0.014 0.000 1.027 868 N HN 0.555 nan 8.380 nan 0.000 0.603 869 C N 2.439 121.734 119.300 -0.009 0.000 3.164 869 C HA 0.498 4.957 4.460 -0.000 0.000 0.250 869 C C 0.555 175.558 174.990 0.021 0.000 1.151 869 C CA 0.006 59.032 59.018 0.013 0.000 1.449 869 C CB -0.869 26.880 27.740 0.016 0.000 1.825 869 C HN 0.337 nan 8.230 nan 0.000 0.478 870 S N 2.312 118.028 115.700 0.027 0.000 3.548 870 S HA 0.222 4.692 4.470 -0.000 0.000 0.195 870 S C -0.203 174.516 174.600 0.199 0.000 1.432 870 S CA -0.090 58.121 58.200 0.018 0.000 1.087 870 S CB -0.659 62.469 63.200 -0.119 0.000 1.337 870 S HN 0.877 nan 8.310 nan 0.000 0.505 871 H N 2.265 121.375 119.070 0.066 0.000 2.764 871 H HA 0.228 4.784 4.556 -0.000 0.000 0.341 871 H C 0.033 175.451 175.328 0.150 0.000 1.072 871 H CA 0.038 56.164 56.048 0.131 0.000 1.444 871 H CB 0.527 30.373 29.762 0.141 0.000 1.458 871 H HN 0.435 nan 8.280 nan 0.000 0.572 872 D N 3.482 123.734 120.400 -0.246 0.000 2.401 872 D HA -0.107 4.533 4.640 -0.000 0.000 0.254 872 D C -0.093 176.106 176.300 -0.168 0.000 1.192 872 D CA 0.148 53.940 54.000 -0.348 0.000 0.885 872 D CB 0.322 40.956 40.800 -0.276 0.000 1.147 872 D HN 0.611 nan 8.370 nan 0.000 0.478 873 W N 3.151 124.219 121.300 -0.388 0.000 2.901 873 W HA 0.278 4.938 4.660 0.000 0.000 0.281 873 W C 1.215 177.709 176.519 -0.041 0.000 1.167 873 W CA 0.355 57.588 57.345 -0.186 0.000 1.506 873 W CB 0.336 29.801 29.460 0.007 0.000 0.985 873 W HN 0.662 nan 8.180 nan 0.000 0.590 874 G N 0.447 109.284 108.800 0.062 0.000 2.451 874 G HA2 0.234 4.194 3.960 -0.000 0.000 0.083 874 G HA3 0.234 4.194 3.960 -0.000 0.000 0.083 874 G C -1.123 173.753 174.900 -0.039 0.000 1.107 874 G CA -0.153 44.974 45.100 0.045 0.000 1.117 874 G HN 0.193 nan 8.290 nan 0.000 0.454 875 I N -2.794 117.763 120.570 -0.021 0.000 3.093 875 I HA 0.752 4.922 4.170 -0.000 0.000 0.308 875 I C -1.329 174.759 176.117 -0.049 0.000 1.303 875 I CA -1.146 60.142 61.300 -0.020 0.000 0.975 875 I CB 2.486 40.493 38.000 0.012 0.000 1.286 875 I HN 0.647 nan 8.210 nan 0.000 0.459 876 H N 2.559 121.592 119.070 -0.062 0.000 2.469 876 H HA 0.824 5.380 4.556 0.000 0.000 0.342 876 H C -1.212 174.052 175.328 -0.106 0.000 1.115 876 H CA -0.255 55.759 56.048 -0.057 0.000 1.204 876 H CB 2.229 32.019 29.762 0.048 0.000 1.492 876 H HN 0.714 nan 8.280 nan 0.000 0.499 877 V N 1.268 121.127 119.914 -0.092 0.000 3.182 877 V HA 0.541 4.661 4.120 -0.000 0.000 0.308 877 V C -0.957 175.148 176.094 0.018 0.000 1.240 877 V CA -1.165 61.068 62.300 -0.112 0.000 1.063 877 V CB 2.357 33.858 31.823 -0.536 0.000 1.076 877 V HN 0.600 nan 8.190 nan 0.000 0.446 878 K N 1.495 121.933 120.400 0.063 0.000 2.263 878 K HA 0.484 4.804 4.320 -0.000 0.000 0.272 878 K C -1.963 174.766 176.600 0.215 0.000 1.033 878 K CA -0.416 55.945 56.287 0.124 0.000 0.884 878 K CB 1.525 34.074 32.500 0.081 0.000 1.107 878 K HN 0.786 nan 8.250 nan 0.000 0.460 879 Y N 5.024 125.371 120.300 0.079 0.000 2.376 879 Y HA 0.143 4.693 4.550 -0.000 0.000 0.326 879 Y C 0.157 176.124 175.900 0.112 0.000 0.970 879 Y CA -0.363 57.804 58.100 0.112 0.000 1.248 879 Y CB 0.104 38.593 38.460 0.049 0.000 1.117 879 Y HN 0.735 nan 8.280 nan 0.000 0.476 880 K N 1.216 121.442 120.400 -0.291 0.000 3.004 880 K HA -0.304 4.016 4.320 -0.000 0.000 0.165 880 K C 0.959 177.377 176.600 -0.303 0.000 0.948 880 K CA 1.970 58.045 56.287 -0.355 0.000 0.428 880 K CB -1.512 30.703 32.500 -0.475 0.000 0.735 880 K HN 0.570 nan 8.250 nan 0.000 0.723 881 T N 1.459 115.674 114.554 -0.566 0.000 2.739 881 T HA 0.102 4.452 4.350 -0.000 0.000 0.249 881 T C 0.646 175.083 174.700 -0.437 0.000 1.050 881 T CA 1.320 63.037 62.100 -0.639 0.000 1.165 881 T CB -0.287 67.924 68.868 -1.095 0.000 0.872 881 T HN 0.250 nan 8.240 nan 0.000 0.411 882 F N 2.198 122.211 119.950 0.105 0.000 2.595 882 F HA 0.314 4.841 4.527 -0.000 0.000 0.359 882 F C 0.707 176.583 175.800 0.128 0.000 1.147 882 F CA -0.650 57.437 58.000 0.144 0.000 1.341 882 F CB -0.052 39.086 39.000 0.230 0.000 1.104 882 F HN 0.013 nan 8.300 nan 0.000 0.603 883 E N 3.070 123.470 120.200 0.334 0.000 2.129 883 E HA 0.445 4.795 4.350 -0.000 0.000 0.268 883 E C -0.665 176.148 176.600 0.355 0.000 0.900 883 E CA -0.591 55.994 56.400 0.309 0.000 0.755 883 E CB 0.888 30.762 29.700 0.290 0.000 1.117 883 E HN 0.487 nan 8.360 nan 0.000 0.410 884 I N 0.771 121.359 120.570 0.030 0.000 3.145 884 I HA 0.702 4.872 4.170 -0.000 0.000 0.313 884 I C -3.018 172.541 176.117 -0.930 0.000 1.122 884 I CA -3.006 58.098 61.300 -0.326 0.000 0.987 884 I CB 1.573 39.443 38.000 -0.216 0.000 1.236 884 I HN 0.214 nan 8.210 nan 0.000 0.453 885 P HA 0.429 nan 4.420 nan 0.000 0.290 885 P C -1.084 176.007 177.300 -0.349 0.000 1.275 885 P CA -0.474 62.263 63.100 -0.604 0.000 0.841 885 P CB 2.322 33.754 31.700 -0.446 0.000 1.042 886 V N 4.557 124.322 119.914 -0.249 0.000 2.419 886 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 886 V C 0.581 176.687 176.094 0.021 0.000 1.017 886 V CA -0.738 61.475 62.300 -0.144 0.000 0.844 886 V CB 1.116 32.820 31.823 -0.198 0.000 1.011 886 V HN 0.442 nan 8.190 nan 0.000 0.429 887 I N 1.717 122.340 120.570 0.089 0.000 2.519 887 I HA 0.556 4.726 4.170 -0.000 0.000 0.287 887 I C -0.036 176.351 176.117 0.449 0.000 1.047 887 I CA -0.421 61.042 61.300 0.272 0.000 1.381 887 I CB 0.673 38.785 38.000 0.187 0.000 1.417 887 I HN 0.421 nan 8.210 nan 0.000 0.540 888 K N 4.803 125.451 120.400 0.414 0.000 2.234 888 K HA 0.267 4.587 4.320 -0.000 0.000 0.277 888 K C 0.547 177.304 176.600 0.261 0.000 1.038 888 K CA -0.578 55.915 56.287 0.344 0.000 0.888 888 K CB 2.031 34.632 32.500 0.167 0.000 1.091 888 K HN 0.618 nan 8.250 nan 0.000 0.467 889 I N 2.546 123.058 120.570 -0.097 0.000 2.567 889 I HA -0.186 3.984 4.170 -0.000 0.000 0.257 889 I C 1.686 177.695 176.117 -0.181 0.000 1.184 889 I CA 1.544 62.538 61.300 -0.510 0.000 1.451 889 I CB -0.144 36.917 38.000 -1.565 0.000 1.089 889 I HN 0.731 nan 8.210 nan 0.000 0.441 890 E N -0.601 119.532 120.200 -0.113 0.000 2.516 890 E HA -0.074 4.276 4.350 -0.000 0.000 0.199 890 E C 1.553 178.129 176.600 -0.040 0.000 1.069 890 E CA 0.563 56.921 56.400 -0.071 0.000 0.876 890 E CB 0.093 29.766 29.700 -0.046 0.000 0.843 890 E HN 0.446 nan 8.360 nan 0.000 0.530 891 S N -0.421 115.235 115.700 -0.074 0.000 2.556 891 S HA 0.184 4.653 4.470 -0.000 0.000 0.216 891 S C -0.309 173.945 174.600 -0.578 0.000 0.970 891 S CA -0.091 57.958 58.200 -0.250 0.000 0.912 891 S CB 0.204 63.129 63.200 -0.458 0.000 0.790 891 S HN 0.118 nan 8.310 nan 0.000 0.504 892 F N -0.093 119.762 119.950 -0.159 0.000 2.782 892 F HA 0.683 5.210 4.527 -0.000 0.000 0.366 892 F C -0.353 175.331 175.800 -0.194 0.000 1.171 892 F CA -1.151 56.722 58.000 -0.212 0.000 1.064 892 F CB 1.046 39.855 39.000 -0.319 0.000 1.449 892 F HN -0.346 nan 8.300 nan 0.000 0.520 893 V N 1.561 121.498 119.914 0.037 0.000 2.612 893 V HA 0.392 4.512 4.120 -0.000 0.000 0.301 893 V C -1.145 174.879 176.094 -0.118 0.000 1.059 893 V CA -0.947 61.302 62.300 -0.085 0.000 0.886 893 V CB 1.775 33.549 31.823 -0.082 0.000 1.007 893 V HN 0.595 nan 8.190 nan 0.000 0.426 894 V N 3.108 122.900 119.914 -0.203 0.000 2.432 894 V HA 0.677 4.797 4.120 -0.000 0.000 0.275 894 V C -0.255 175.743 176.094 -0.160 0.000 1.043 894 V CA 0.145 62.316 62.300 -0.215 0.000 0.925 894 V CB 1.427 33.024 31.823 -0.377 0.000 0.985 894 V HN 1.019 nan 8.190 nan 0.000 0.466 895 E N 4.190 124.318 120.200 -0.119 0.000 2.171 895 E HA 0.292 4.642 4.350 -0.000 0.000 0.271 895 E C -1.076 175.495 176.600 -0.049 0.000 0.916 895 E CA -0.745 55.605 56.400 -0.084 0.000 0.774 895 E CB 1.426 31.080 29.700 -0.076 0.000 1.128 895 E HN 0.942 nan 8.360 nan 0.000 0.403 896 D N 4.562 124.948 120.400 -0.024 0.000 2.312 896 D HA 0.062 4.702 4.640 -0.000 0.000 0.252 896 D C 1.216 177.528 176.300 0.021 0.000 1.150 896 D CA -0.043 53.965 54.000 0.013 0.000 0.870 896 D CB 0.950 41.762 40.800 0.019 0.000 1.153 896 D HN 0.557 nan 8.370 nan 0.000 0.457 897 I N 3.306 123.906 120.570 0.049 0.000 2.286 897 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 897 I C 2.315 178.462 176.117 0.050 0.000 1.115 897 I CA 1.032 62.371 61.300 0.064 0.000 1.392 897 I CB -0.213 37.855 38.000 0.113 0.000 1.065 897 I HN 0.439 nan 8.210 nan 0.000 0.418 898 A N 1.282 124.129 122.820 0.045 0.000 1.824 898 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 898 A C 2.482 180.080 177.584 0.024 0.000 1.244 898 A CA 2.402 54.460 52.037 0.035 0.000 0.604 898 A CB -1.393 17.628 19.000 0.035 0.000 0.900 898 A HN 0.452 nan 8.150 nan 0.000 0.455 899 T N -3.614 110.951 114.554 0.019 0.000 2.915 899 T HA 0.283 4.633 4.350 -0.000 0.000 0.269 899 T C 1.601 176.302 174.700 0.001 0.000 1.071 899 T CA 1.537 63.643 62.100 0.009 0.000 1.132 899 T CB -0.461 68.411 68.868 0.007 0.000 0.878 899 T HN 1.978 nan 8.240 nan 0.000 0.479 900 G N 0.693 109.493 108.800 -0.001 0.000 2.179 900 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 900 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 900 G C 0.317 175.200 174.900 -0.027 0.000 0.977 900 G CA 0.358 45.451 45.100 -0.011 0.000 0.641 900 G HN 1.519 nan 8.290 nan 0.000 0.533 901 V N -0.002 119.894 119.914 -0.030 0.000 2.740 901 V HA 0.615 4.735 4.120 -0.000 0.000 0.303 901 V C 0.211 176.261 176.094 -0.073 0.000 1.054 901 V CA 0.119 62.389 62.300 -0.049 0.000 1.106 901 V CB 1.197 32.993 31.823 -0.046 0.000 0.957 901 V HN 0.442 nan 8.190 nan 0.000 0.486 902 Q N 3.833 123.575 119.800 -0.096 0.000 2.309 902 Q HA 0.591 4.931 4.340 -0.000 0.000 0.264 902 Q C -0.402 175.482 176.000 -0.193 0.000 1.008 902 Q CA -0.441 55.282 55.803 -0.132 0.000 0.853 902 Q CB 2.046 30.715 28.738 -0.115 0.000 1.314 902 Q HN 0.970 nan 8.270 nan 0.000 0.448 903 T N 1.238 115.624 114.554 -0.279 0.000 2.876 903 T HA 0.606 4.956 4.350 -0.000 0.000 0.289 903 T C -1.250 173.116 174.700 -0.557 0.000 1.014 903 T CA -0.667 61.163 62.100 -0.451 0.000 0.986 903 T CB 0.684 69.208 68.868 -0.572 0.000 1.021 903 T HN 0.457 nan 8.240 nan 0.000 0.458 904 L N 4.806 125.697 121.223 -0.553 0.000 2.294 904 L HA 0.509 4.849 4.340 -0.000 0.000 0.283 904 L C -1.111 175.455 176.870 -0.507 0.000 1.015 904 L CA -0.956 53.625 54.840 -0.431 0.000 0.831 904 L CB 0.815 42.721 42.059 -0.255 0.000 1.217 904 L HN 0.671 nan 8.230 nan 0.000 0.420 905 Y N 0.492 120.606 120.300 -0.310 0.000 2.420 905 Y HA 0.243 4.793 4.550 -0.000 0.000 0.334 905 Y C 1.174 176.920 175.900 -0.257 0.000 1.094 905 Y CA -0.535 57.385 58.100 -0.300 0.000 1.126 905 Y CB 2.049 40.256 38.460 -0.421 0.000 1.217 905 Y HN 0.596 nan 8.280 nan 0.000 0.462 906 S N -0.085 115.599 115.700 -0.027 0.000 2.540 906 S HA 0.366 4.836 4.470 -0.000 0.000 0.222 906 S C -0.153 174.404 174.600 -0.071 0.000 1.008 906 S CA -0.351 57.812 58.200 -0.062 0.000 0.939 906 S CB 0.107 63.285 63.200 -0.037 0.000 0.865 906 S HN 0.561 nan 8.310 nan 0.000 0.499 907 K N 0.070 120.431 120.400 -0.066 0.000 2.513 907 K HA 0.238 4.558 4.320 -0.000 0.000 0.251 907 K C -1.015 175.553 176.600 -0.053 0.000 0.939 907 K CA -0.617 55.651 56.287 -0.032 0.000 0.793 907 K CB 1.180 33.707 32.500 0.044 0.000 1.241 907 K HN 0.135 nan 8.250 nan 0.000 0.431 908 W N 2.908 124.183 121.300 -0.042 0.000 2.364 908 W HA -0.182 4.478 4.660 -0.001 0.000 0.281 908 W C 2.136 178.633 176.519 -0.038 0.000 1.219 908 W CA 1.193 58.464 57.345 -0.124 0.000 1.220 908 W CB 0.020 29.289 29.460 -0.317 0.000 1.127 908 W HN 0.661 nan 8.180 nan 0.000 0.556 909 K N 0.172 120.711 120.400 0.232 0.000 2.152 909 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 909 K C 0.918 177.633 176.600 0.192 0.000 1.048 909 K CA 2.081 58.483 56.287 0.192 0.000 0.933 909 K CB -0.575 32.013 32.500 0.146 0.000 0.721 909 K HN 0.089 nan 8.250 nan 0.000 0.447 910 D N -0.153 120.302 120.400 0.091 0.000 2.348 910 D HA -0.031 4.609 4.640 -0.000 0.000 0.211 910 D C -0.176 175.909 176.300 -0.358 0.000 0.998 910 D CA 0.266 54.254 54.000 -0.021 0.000 0.873 910 D CB -0.029 40.823 40.800 0.087 0.000 0.925 910 D HN 0.141 nan 8.370 nan 0.000 0.524 911 F N 2.463 122.064 119.950 -0.581 0.000 2.335 911 F HA 0.200 4.727 4.527 -0.000 0.000 0.365 911 F C -0.330 175.351 175.800 -0.198 0.000 1.122 911 F CA -1.424 56.062 58.000 -0.857 0.000 1.151 911 F CB -0.493 37.885 39.000 -1.037 0.000 1.282 911 F HN -0.116 nan 8.300 nan 0.000 0.513 912 H N 7.694 126.912 119.070 0.247 0.000 2.818 912 H HA 0.337 4.893 4.556 0.000 0.000 0.269 912 H C -0.557 174.808 175.328 0.061 0.000 1.277 912 H CA -0.531 55.547 56.048 0.049 0.000 1.290 912 H CB 0.107 29.912 29.762 0.071 0.000 1.479 912 H HN 0.457 nan 8.280 nan 0.000 0.507 913 F N -1.544 118.267 119.950 -0.233 0.000 2.661 913 F HA 0.424 4.951 4.527 0.000 0.000 0.347 913 F C 0.302 176.021 175.800 -0.135 0.000 1.086 913 F CA -1.786 56.085 58.000 -0.215 0.000 1.016 913 F CB 0.923 39.632 39.000 -0.485 0.000 1.368 913 F HN 0.028 nan 8.300 nan 0.000 0.505 914 E N 1.977 122.179 120.200 0.004 0.000 2.037 914 E HA 0.016 4.366 4.350 -0.000 0.000 0.253 914 E C -0.809 175.647 176.600 -0.240 0.000 1.265 914 E CA 0.212 56.556 56.400 -0.094 0.000 0.972 914 E CB 0.017 29.730 29.700 0.021 0.000 1.054 914 E HN 0.494 nan 8.360 nan 0.000 0.432 915 K N 3.874 123.996 120.400 -0.464 0.000 2.310 915 K HA 0.216 4.536 4.320 -0.000 0.000 0.290 915 K C 0.102 176.568 176.600 -0.225 0.000 1.077 915 K CA -0.336 55.673 56.287 -0.463 0.000 0.922 915 K CB 0.807 32.995 32.500 -0.520 0.000 1.057 915 K HN 0.237 nan 8.250 nan 0.000 0.479 916 I N 5.178 125.664 120.570 -0.140 0.000 2.354 916 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 916 I C -2.265 173.789 176.117 -0.106 0.000 0.989 916 I CA -3.412 57.828 61.300 -0.100 0.000 1.188 916 I CB 0.897 38.863 38.000 -0.056 0.000 1.342 916 I HN 0.239 nan 8.210 nan 0.000 0.457 917 P HA 0.057 nan 4.420 nan 0.000 0.271 917 P C -0.341 176.949 177.300 -0.016 0.000 1.216 917 P CA -0.187 62.870 63.100 -0.072 0.000 0.776 917 P CB 0.345 32.011 31.700 -0.057 0.000 0.881 918 F N 3.085 122.954 119.950 -0.135 0.000 2.571 918 F HA 0.055 4.581 4.527 -0.000 0.000 0.384 918 F C 0.501 176.275 175.800 -0.043 0.000 1.058 918 F CA 0.125 58.062 58.000 -0.105 0.000 1.200 918 F CB -0.086 38.843 39.000 -0.118 0.000 1.077 918 F HN 0.173 nan 8.300 nan 0.000 0.558 919 D N 9.422 129.458 120.400 -0.606 0.000 2.467 919 D HA 0.253 4.893 4.640 -0.000 0.000 0.220 919 D C -1.580 174.266 176.300 -0.756 0.000 1.103 919 D CA -2.524 51.197 54.000 -0.466 0.000 0.886 919 D CB 1.191 41.819 40.800 -0.285 0.000 1.025 919 D HN 0.292 nan 8.370 nan 0.000 0.514 920 P HA -0.170 nan 4.420 nan 0.000 0.220 920 P C 0.802 177.982 177.300 -0.199 0.000 1.144 920 P CA 0.523 63.404 63.100 -0.366 0.000 0.800 920 P CB 0.101 31.969 31.700 0.280 0.000 0.772 921 A N -0.410 122.312 122.820 -0.162 0.000 2.207 921 A HA -0.043 4.277 4.320 -0.000 0.000 0.205 921 A C 0.736 178.244 177.584 -0.126 0.000 1.310 921 A CA 0.658 52.643 52.037 -0.087 0.000 0.926 921 A CB -0.878 18.078 19.000 -0.073 0.000 0.778 921 A HN 0.264 nan 8.150 nan 0.000 0.497 922 E N -1.704 118.360 120.200 -0.227 0.000 2.408 922 E HA 0.600 4.950 4.350 -0.000 0.000 0.275 922 E C -1.086 175.387 176.600 -0.212 0.000 0.935 922 E CA -0.698 55.581 56.400 -0.201 0.000 0.775 922 E CB 1.660 31.217 29.700 -0.238 0.000 1.277 922 E HN 0.371 nan 8.360 nan 0.000 0.455 923 M N 0.000 119.546 119.600 -0.090 0.000 2.572 923 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 923 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 923 M CB 0.000 32.635 32.600 0.058 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411