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_I 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 0.000 176.661 176.600 0.101 0.000 0.988 803 K CA 0.000 56.353 56.287 0.110 0.000 0.838 803 K CB 0.000 32.555 32.500 0.092 0.000 1.064 804 E N 0.496 120.759 120.200 0.106 0.000 2.299 804 E HA 0.351 4.703 4.350 0.004 0.000 0.265 804 E C -1.283 175.384 176.600 0.111 0.000 0.911 804 E CA -0.947 55.509 56.400 0.093 0.000 0.789 804 E CB 1.363 31.108 29.700 0.074 0.000 1.246 804 E HN 0.203 nan 8.360 nan 0.000 0.427 805 N N 2.350 121.114 118.700 0.106 0.000 2.315 805 N HA -0.077 4.665 4.740 0.004 0.000 0.270 805 N C -0.863 174.729 175.510 0.138 0.000 1.329 805 N CA 0.870 53.997 53.050 0.129 0.000 0.860 805 N CB 0.344 38.914 38.487 0.138 0.000 1.095 805 N HN 0.328 nan 8.380 nan 0.000 0.487 806 K N 2.356 122.823 120.400 0.112 0.000 2.632 806 K HA 0.409 4.731 4.320 0.004 0.000 0.267 806 K C -0.366 176.231 176.600 -0.005 0.000 1.028 806 K CA -0.782 55.548 56.287 0.070 0.000 1.045 806 K CB 0.676 33.232 32.500 0.094 0.000 1.400 806 K HN 0.384 nan 8.250 nan 0.000 0.522 807 K N 1.125 121.463 120.400 -0.103 0.000 2.443 807 K HA 0.362 4.684 4.320 0.004 0.000 0.252 807 K C -1.476 174.978 176.600 -0.244 0.000 0.933 807 K CA -0.412 55.713 56.287 -0.271 0.000 0.792 807 K CB 1.015 33.351 32.500 -0.274 0.000 1.185 807 K HN 0.352 nan 8.250 nan 0.000 0.425 808 L N 6.618 127.667 121.223 -0.290 0.000 2.262 808 L HA 0.434 4.776 4.340 0.004 0.000 0.288 808 L C -0.727 176.058 176.870 -0.142 0.000 1.035 808 L CA -0.806 53.884 54.840 -0.250 0.000 0.820 808 L CB 0.563 42.369 42.059 -0.422 0.000 1.204 808 L HN 0.458 nan 8.230 nan 0.000 0.424 809 L N 2.375 123.563 121.223 -0.059 0.000 2.334 809 L HA 0.457 4.800 4.340 0.004 0.000 0.273 809 L C 0.196 177.059 176.870 -0.011 0.000 1.013 809 L CA -0.731 54.096 54.840 -0.021 0.000 0.816 809 L CB 2.074 44.104 42.059 -0.048 0.000 1.278 809 L HN 0.568 nan 8.230 nan 0.000 0.431 810 C N 1.969 121.254 119.300 -0.025 0.000 2.648 810 C HA 0.061 4.523 4.460 0.004 0.000 0.406 810 C C 2.095 177.027 174.990 -0.096 0.000 1.406 810 C CA -0.266 58.692 59.018 -0.101 0.000 1.610 810 C CB -0.364 27.549 27.740 0.288 0.000 2.451 810 C HN 0.960 nan 8.230 nan 0.000 0.608 811 R N 3.578 123.963 120.500 -0.191 0.000 2.174 811 R HA -0.161 4.181 4.340 0.004 0.000 0.253 811 R C 1.949 178.156 176.300 -0.155 0.000 1.165 811 R CA 2.199 58.208 56.100 -0.151 0.000 0.984 811 R CB -0.017 30.208 30.300 -0.126 0.000 0.873 811 R HN 0.858 nan 8.270 nan 0.000 0.456 812 K N -1.143 119.148 120.400 -0.182 0.000 2.189 812 K HA 0.010 4.333 4.320 0.004 0.000 0.218 812 K C 2.001 178.562 176.600 -0.065 0.000 1.031 812 K CA 0.854 57.027 56.287 -0.189 0.000 0.962 812 K CB -0.483 31.810 32.500 -0.345 0.000 1.005 812 K HN 0.344 nan 8.250 nan 0.000 0.459 813 C N 2.091 121.395 119.300 0.006 0.000 2.434 813 C HA 0.140 4.602 4.460 0.004 0.000 0.298 813 C C 0.552 175.566 174.990 0.039 0.000 1.495 813 C CA -0.245 58.794 59.018 0.036 0.000 1.756 813 C CB -1.807 25.982 27.740 0.082 0.000 1.647 813 C HN 0.488 nan 8.230 nan 0.000 0.579 814 K N -0.347 120.065 120.400 0.019 0.000 2.905 814 K HA -0.244 4.079 4.320 0.004 0.000 0.256 814 K C 0.554 177.173 176.600 0.032 0.000 1.008 814 K CA 0.540 56.830 56.287 0.005 0.000 0.752 814 K CB -1.666 30.823 32.500 -0.018 0.000 1.216 814 K HN 0.905 nan 8.250 nan 0.000 0.479 815 A N 0.874 123.746 122.820 0.087 0.000 2.322 815 A HA 0.437 4.759 4.320 0.004 0.000 0.269 815 A C 0.167 177.819 177.584 0.113 0.000 1.094 815 A CA -0.650 51.453 52.037 0.109 0.000 0.807 815 A CB 0.572 19.668 19.000 0.159 0.000 1.047 815 A HN 0.290 nan 8.150 nan 0.000 0.487 816 L N 1.581 122.853 121.223 0.081 0.000 2.485 816 L HA 0.435 4.777 4.340 0.004 0.000 0.275 816 L C 0.796 177.745 176.870 0.132 0.000 1.207 816 L CA 1.428 56.289 54.840 0.035 0.000 0.855 816 L CB 0.573 42.635 42.059 0.005 0.000 1.114 816 L HN 0.852 nan 8.230 nan 0.000 0.485 817 A N 3.808 126.669 122.820 0.069 0.000 2.008 817 A HA 0.486 4.808 4.320 0.004 0.000 0.201 817 A C 0.472 178.200 177.584 0.240 0.000 1.794 817 A CA 0.660 52.815 52.037 0.196 0.000 0.952 817 A CB -0.369 18.580 19.000 -0.084 0.000 1.147 817 A HN 1.067 nan 8.150 nan 0.000 0.589 818 C N -3.768 115.562 119.300 0.049 0.000 3.320 818 C HA 0.854 5.316 4.460 0.004 0.000 0.335 818 C C -1.473 173.462 174.990 -0.090 0.000 1.430 818 C CA -1.448 57.650 59.018 0.132 0.000 1.271 818 C CB 0.019 27.860 27.740 0.168 0.000 1.609 818 C HN 0.455 nan 8.230 nan 0.000 0.457 819 Y N 0.178 120.477 120.300 -0.001 0.000 2.487 819 Y HA 0.523 5.075 4.550 0.003 0.000 0.337 819 Y C 1.924 177.792 175.900 -0.054 0.000 1.076 819 Y CA -0.039 58.048 58.100 -0.021 0.000 1.115 819 Y CB 1.413 39.877 38.460 0.008 0.000 1.235 819 Y HN 0.897 nan 8.280 nan 0.000 0.468 820 T N -2.578 112.013 114.554 0.063 0.000 3.139 820 T HA -0.103 4.249 4.350 0.004 0.000 0.267 820 T C 1.461 176.209 174.700 0.081 0.000 1.164 820 T CA 1.001 63.066 62.100 -0.058 0.000 1.075 820 T CB -0.360 68.385 68.868 -0.206 0.000 0.904 820 T HN 0.670 nan 8.240 nan 0.000 0.540 821 A N 1.222 124.114 122.820 0.120 0.000 2.251 821 A HA 0.167 4.489 4.320 0.004 0.000 0.209 821 A C 1.417 179.035 177.584 0.057 0.000 1.187 821 A CA 0.323 52.412 52.037 0.085 0.000 0.823 821 A CB 0.075 19.106 19.000 0.052 0.000 0.846 821 A HN 0.515 nan 8.150 nan 0.000 0.486 822 D N -0.518 119.917 120.400 0.060 0.000 2.563 822 D HA 0.218 4.860 4.640 0.004 0.000 0.237 822 D C -0.503 175.776 176.300 -0.035 0.000 1.282 822 D CA 0.170 54.179 54.000 0.016 0.000 0.816 822 D CB 0.941 41.764 40.800 0.037 0.000 1.066 822 D HN 0.095 nan 8.370 nan 0.000 0.501 823 V N 1.821 121.740 119.914 0.008 0.000 2.427 823 V HA 0.419 4.541 4.120 0.004 0.000 0.286 823 V C 0.205 176.306 176.094 0.011 0.000 1.034 823 V CA -0.419 61.882 62.300 0.002 0.000 0.893 823 V CB 1.955 33.853 31.823 0.126 0.000 0.982 823 V HN -0.048 nan 8.190 nan 0.000 0.452 824 R N 2.785 123.232 120.500 -0.088 0.000 2.744 824 R HA 0.677 5.019 4.340 0.004 0.000 0.279 824 R C -1.311 174.799 176.300 -0.317 0.000 0.977 824 R CA -0.763 55.266 56.100 -0.119 0.000 0.906 824 R CB 2.159 32.473 30.300 0.022 0.000 1.197 824 R HN 0.457 nan 8.270 nan 0.000 0.463 825 V N 3.340 123.014 119.914 -0.401 0.000 2.472 825 V HA 0.547 4.669 4.120 0.004 0.000 0.290 825 V C 0.582 176.404 176.094 -0.453 0.000 1.037 825 V CA -0.716 61.171 62.300 -0.688 0.000 0.908 825 V CB 1.691 33.036 31.823 -0.797 0.000 0.985 825 V HN 0.537 nan 8.190 nan 0.000 0.454 826 I N 2.514 122.775 120.570 -0.515 0.000 2.433 826 I HA 0.381 4.554 4.170 0.004 0.000 0.292 826 I C 0.986 176.934 176.117 -0.281 0.000 1.001 826 I CA -0.221 60.841 61.300 -0.397 0.000 1.119 826 I CB 1.521 39.159 38.000 -0.602 0.000 1.289 826 I HN 0.893 nan 8.210 nan 0.000 0.438 827 E N 4.150 124.266 120.200 -0.141 0.000 3.562 827 E HA -0.285 4.067 4.350 0.004 0.000 0.298 827 E C -0.175 176.277 176.600 -0.247 0.000 0.830 827 E CA 1.442 57.772 56.400 -0.116 0.000 1.013 827 E CB -0.366 29.305 29.700 -0.048 0.000 1.510 827 E HN 0.858 nan 8.360 nan 0.000 0.463 828 E N -3.047 116.955 120.200 -0.330 0.000 2.833 828 E HA -0.273 4.079 4.350 0.004 0.000 0.289 828 E C 0.196 176.551 176.600 -0.407 0.000 0.980 828 E CA 0.563 56.753 56.400 -0.350 0.000 0.897 828 E CB -2.372 27.200 29.700 -0.213 0.000 1.440 828 E HN 0.619 nan 8.360 nan 0.000 0.410 829 C N -4.423 114.529 119.300 -0.581 0.000 4.895 829 C HA 0.088 4.550 4.460 0.004 0.000 0.352 829 C C 0.404 175.197 174.990 -0.329 0.000 1.840 829 C CA -0.388 58.396 59.018 -0.391 0.000 1.791 829 C CB -0.391 27.169 27.740 -0.301 0.000 2.406 829 C HN 0.419 nan 8.230 nan 0.000 0.543 830 H N 0.772 119.624 119.070 -0.363 0.000 2.685 830 H HA 0.562 5.120 4.556 0.004 0.000 0.286 830 H C -1.113 173.865 175.328 -0.584 0.000 1.102 830 H CA -0.241 55.618 56.048 -0.314 0.000 1.254 830 H CB 0.437 30.073 29.762 -0.210 0.000 1.397 830 H HN 0.369 nan 8.280 nan 0.000 0.473 831 Y N 1.624 121.598 120.300 -0.544 0.000 2.313 831 Y HA 0.263 4.815 4.550 0.004 0.000 0.332 831 Y C 0.929 176.511 175.900 -0.530 0.000 1.071 831 Y CA -0.398 57.297 58.100 -0.674 0.000 1.169 831 Y CB 1.590 39.309 38.460 -1.235 0.000 1.192 831 Y HN 0.472 nan 8.280 nan 0.000 0.487 832 T N 2.436 116.742 114.554 -0.412 0.000 2.908 832 T HA 0.725 5.077 4.350 0.004 0.000 0.290 832 T C -1.379 173.061 174.700 -0.433 0.000 1.034 832 T CA -0.638 61.175 62.100 -0.478 0.000 1.010 832 T CB 0.853 69.358 68.868 -0.605 0.000 1.068 832 T HN 0.349 nan 8.240 nan 0.000 0.481 833 V N 5.381 124.949 119.914 -0.577 0.000 2.448 833 V HA 0.453 4.576 4.120 0.004 0.000 0.295 833 V C -0.020 175.870 176.094 -0.340 0.000 1.025 833 V CA -0.758 61.198 62.300 -0.573 0.000 0.859 833 V CB 1.277 32.370 31.823 -1.216 0.000 0.988 833 V HN 0.752 nan 8.190 nan 0.000 0.431 834 L N 3.143 124.278 121.223 -0.148 0.000 2.776 834 L HA 0.709 5.052 4.340 0.004 0.000 0.165 834 L C 1.305 178.205 176.870 0.051 0.000 1.145 834 L CA 1.433 56.257 54.840 -0.026 0.000 1.230 834 L CB -0.617 41.444 42.059 0.002 0.000 2.044 834 L HN 0.976 nan 8.230 nan 0.000 0.484 835 G N -0.274 108.571 108.800 0.075 0.000 3.044 835 G HA2 -0.233 3.729 3.960 0.004 0.000 0.648 835 G HA3 -0.233 3.729 3.960 0.004 0.000 0.648 835 G C 0.247 175.253 174.900 0.176 0.000 1.620 835 G CA 0.114 45.284 45.100 0.116 0.000 1.109 835 G HN 0.627 nan 8.290 nan 0.000 0.587 836 D N 0.912 121.404 120.400 0.153 0.000 2.323 836 D HA 0.107 4.749 4.640 0.004 0.000 0.209 836 D C 2.597 179.014 176.300 0.194 0.000 0.973 836 D CA 1.185 55.282 54.000 0.162 0.000 0.874 836 D CB 0.006 40.871 40.800 0.109 0.000 0.930 836 D HN 0.684 nan 8.370 nan 0.000 0.521 837 A N 1.093 124.036 122.820 0.206 0.000 1.841 837 A HA -0.218 4.104 4.320 0.004 0.000 0.216 837 A C 2.017 179.785 177.584 0.306 0.000 1.199 837 A CA 1.003 53.173 52.037 0.223 0.000 0.621 837 A CB -1.230 17.904 19.000 0.223 0.000 0.835 837 A HN 0.243 nan 8.150 nan 0.000 0.445 838 F N 1.246 121.343 119.950 0.245 0.000 2.176 838 F HA -0.292 4.237 4.527 0.003 0.000 0.301 838 F C 2.140 178.271 175.800 0.551 0.000 1.071 838 F CA 2.297 60.504 58.000 0.346 0.000 1.289 838 F CB -0.154 38.997 39.000 0.251 0.000 1.028 838 F HN 0.234 nan 8.300 nan 0.000 0.494 839 K N -0.222 120.486 120.400 0.513 0.000 2.032 839 K HA -0.241 4.081 4.320 0.004 0.000 0.209 839 K C 1.467 178.033 176.600 -0.056 0.000 1.048 839 K CA 1.706 58.157 56.287 0.273 0.000 0.927 839 K CB -0.471 32.133 32.500 0.173 0.000 0.712 839 K HN 0.329 nan 8.250 nan 0.000 0.441 840 E N 0.288 120.510 120.200 0.037 0.000 2.351 840 E HA -0.005 4.347 4.350 0.004 0.000 0.236 840 E C -0.271 176.332 176.600 0.005 0.000 1.341 840 E CA -0.276 56.114 56.400 -0.017 0.000 1.579 840 E CB -0.090 29.625 29.700 0.025 0.000 1.393 840 E HN 0.277 nan 8.360 nan 0.000 0.438 841 C N 0.052 119.350 119.300 -0.005 0.000 4.027 841 C HA 0.284 4.747 4.460 0.004 0.000 0.351 841 C C -0.365 174.511 174.990 -0.191 0.000 1.634 841 C CA -0.684 58.329 59.018 -0.008 0.000 1.897 841 C CB -0.503 27.296 27.740 0.098 0.000 2.949 841 C HN 0.568 nan 8.230 nan 0.000 0.684 842 F N 0.187 119.878 119.950 -0.432 0.000 2.715 842 F HA 0.855 5.384 4.527 0.003 0.000 0.318 842 F C -1.059 174.616 175.800 -0.208 0.000 1.141 842 F CA -1.702 56.012 58.000 -0.476 0.000 0.950 842 F CB 0.772 39.440 39.000 -0.554 0.000 1.374 842 F HN -0.154 nan 8.300 nan 0.000 0.477 843 V N -0.140 119.730 119.914 -0.074 0.000 2.638 843 V HA 0.797 4.920 4.120 0.004 0.000 0.306 843 V C -0.692 175.513 176.094 0.186 0.000 1.052 843 V CA -0.537 61.718 62.300 -0.075 0.000 0.885 843 V CB 0.777 32.576 31.823 -0.040 0.000 0.999 843 V HN 1.243 nan 8.190 nan 0.000 0.424 844 S N 4.328 120.098 115.700 0.117 0.000 2.422 844 S HA 0.676 5.148 4.470 0.004 0.000 0.308 844 S C -0.276 174.447 174.600 0.204 0.000 1.097 844 S CA -0.829 57.523 58.200 0.254 0.000 1.099 844 S CB 0.872 64.189 63.200 0.195 0.000 0.976 844 S HN 0.857 nan 8.310 nan 0.000 0.471 845 R N 2.757 123.450 120.500 0.322 0.000 2.294 845 R HA 0.385 4.727 4.340 0.004 0.000 0.319 845 R C -2.866 173.572 176.300 0.230 0.000 0.984 845 R CA -2.208 54.021 56.100 0.214 0.000 0.861 845 R CB 0.911 31.299 30.300 0.147 0.000 1.104 845 R HN 0.411 nan 8.270 nan 0.000 0.451 846 P HA -0.090 nan 4.420 nan 0.000 0.259 846 P C -0.994 176.425 177.300 0.198 0.000 1.211 846 P CA 0.319 63.509 63.100 0.150 0.000 0.810 846 P CB 0.170 31.921 31.700 0.085 0.000 0.815 847 H N 6.127 125.273 119.070 0.126 0.000 2.705 847 H HA 0.281 4.840 4.556 0.004 0.000 0.291 847 H C -1.782 173.603 175.328 0.096 0.000 1.085 847 H CA -2.129 53.994 56.048 0.124 0.000 1.357 847 H CB 0.022 29.878 29.762 0.157 0.000 1.419 847 H HN 0.293 nan 8.280 nan 0.000 0.462 848 P HA -0.121 nan 4.420 nan 0.000 0.212 848 P C -0.372 176.673 177.300 -0.425 0.000 1.180 848 P CA 0.454 63.428 63.100 -0.209 0.000 0.770 848 P CB 0.196 31.850 31.700 -0.076 0.000 0.568 849 K N 1.228 121.451 120.400 -0.295 0.000 2.216 849 K HA -0.081 4.242 4.320 0.004 0.000 0.252 849 K C -1.887 174.496 176.600 -0.361 0.000 1.335 849 K CA -0.144 56.012 56.287 -0.219 0.000 1.323 849 K CB -0.984 31.477 32.500 -0.065 0.000 0.776 849 K HN 0.312 nan 8.250 nan 0.000 0.491 850 P HA 0.228 nan 4.420 nan 0.000 0.281 850 P C -0.532 176.786 177.300 0.030 0.000 1.281 850 P CA -0.599 62.461 63.100 -0.067 0.000 0.811 850 P CB 1.311 33.006 31.700 -0.008 0.000 1.154 851 K N -0.535 119.911 120.400 0.078 0.000 2.416 851 K HA 0.371 4.694 4.320 0.004 0.000 0.244 851 K C -0.262 176.253 176.600 -0.142 0.000 1.044 851 K CA -0.498 55.748 56.287 -0.068 0.000 0.972 851 K CB 0.545 32.942 32.500 -0.172 0.000 1.286 851 K HN 0.346 nan 8.250 nan 0.000 0.500 852 Q N 0.670 120.279 119.800 -0.319 0.000 2.333 852 Q HA 0.414 4.757 4.340 0.004 0.000 0.265 852 Q C -1.482 174.215 176.000 -0.505 0.000 0.989 852 Q CA -0.182 55.460 55.803 -0.268 0.000 0.842 852 Q CB 1.013 29.644 28.738 -0.178 0.000 1.262 852 Q HN 0.254 nan 8.270 nan 0.000 0.451 853 F N 0.910 120.763 119.950 -0.162 0.000 2.500 853 F HA 0.254 4.784 4.527 0.004 0.000 0.349 853 F C 0.188 175.796 175.800 -0.321 0.000 1.127 853 F CA -1.101 56.685 58.000 -0.357 0.000 0.998 853 F CB 1.713 40.261 39.000 -0.754 0.000 1.237 853 F HN 0.581 nan 8.300 nan 0.000 0.439 854 S N 0.324 115.998 115.700 -0.043 0.000 3.844 854 S HA 0.204 4.677 4.470 0.004 0.000 0.193 854 S C 0.717 175.315 174.600 -0.003 0.000 1.255 854 S CA 0.494 58.683 58.200 -0.017 0.000 1.028 854 S CB -0.571 62.630 63.200 0.001 0.000 1.436 854 S HN 0.729 nan 8.310 nan 0.000 0.442 855 S N -0.514 115.151 115.700 -0.058 0.000 2.138 855 S HA 0.272 4.744 4.470 0.004 0.000 0.214 855 S C -0.107 174.638 174.600 0.242 0.000 0.829 855 S CA -0.275 57.977 58.200 0.087 0.000 1.385 855 S CB -0.453 62.821 63.200 0.124 0.000 0.905 855 S HN 0.799 nan 8.310 nan 0.000 0.374 856 F N 0.727 120.792 119.950 0.191 0.000 2.789 856 F HA 0.865 5.394 4.527 0.004 0.000 0.319 856 F C -0.843 175.050 175.800 0.154 0.000 1.168 856 F CA -0.998 57.096 58.000 0.156 0.000 0.934 856 F CB 1.079 40.146 39.000 0.112 0.000 1.375 856 F HN 0.126 nan 8.300 nan 0.000 0.480 857 E N 1.587 122.029 120.200 0.403 0.000 2.191 857 E HA 0.298 4.650 4.350 0.004 0.000 0.263 857 E C -1.225 175.575 176.600 0.332 0.000 0.881 857 E CA -0.783 55.796 56.400 0.298 0.000 0.757 857 E CB 1.457 31.267 29.700 0.185 0.000 1.147 857 E HN 0.603 nan 8.360 nan 0.000 0.414 858 K N 2.740 123.362 120.400 0.370 0.000 2.414 858 K HA 0.110 4.433 4.320 0.004 0.000 0.272 858 K C 0.679 177.424 176.600 0.243 0.000 0.993 858 K CA 0.556 57.046 56.287 0.340 0.000 0.964 858 K CB 0.681 33.422 32.500 0.403 0.000 0.925 858 K HN 0.567 nan 8.250 nan 0.000 0.487 859 R N 0.363 121.003 120.500 0.233 0.000 2.636 859 R HA 0.239 4.581 4.340 0.004 0.000 0.259 859 R C -0.729 175.688 176.300 0.195 0.000 0.970 859 R CA -0.140 56.068 56.100 0.180 0.000 1.107 859 R CB 1.330 31.719 30.300 0.148 0.000 1.687 859 R HN 0.569 nan 8.270 nan 0.000 0.527 860 A N 1.233 124.202 122.820 0.249 0.000 2.581 860 A HA 0.402 4.725 4.320 0.004 0.000 0.294 860 A C -1.673 176.067 177.584 0.261 0.000 1.035 860 A CA -0.864 51.335 52.037 0.270 0.000 0.684 860 A CB 1.111 20.240 19.000 0.215 0.000 1.282 860 A HN 0.006 nan 8.150 nan 0.000 0.417 861 K N 0.682 121.235 120.400 0.254 0.000 2.118 861 K HA 0.645 4.967 4.320 0.004 0.000 0.264 861 K C -0.715 175.821 176.600 -0.108 0.000 1.000 861 K CA -0.299 55.997 56.287 0.015 0.000 0.929 861 K CB 1.215 33.660 32.500 -0.091 0.000 1.021 861 K HN 0.555 nan 8.250 nan 0.000 0.463 862 I N 2.828 123.188 120.570 -0.350 0.000 2.353 862 I HA 0.300 4.472 4.170 0.004 0.000 0.293 862 I C -0.698 175.018 176.117 -0.669 0.000 0.992 862 I CA -0.427 60.769 61.300 -0.172 0.000 1.268 862 I CB 0.465 38.435 38.000 -0.051 0.000 1.387 862 I HN 0.346 nan 8.210 nan 0.000 0.478 863 F N 4.122 124.060 119.950 -0.020 0.000 2.588 863 F HA 0.298 4.827 4.527 0.003 0.000 0.310 863 F C 0.098 175.555 175.800 -0.572 0.000 1.082 863 F CA -0.816 57.028 58.000 -0.261 0.000 0.929 863 F CB 1.152 40.076 39.000 -0.127 0.000 1.254 863 F HN 0.323 nan 8.300 nan 0.000 0.455 864 C N 2.644 121.506 119.300 -0.731 0.000 2.592 864 C HA 0.379 4.842 4.460 0.004 0.000 0.408 864 C C 1.710 176.508 174.990 -0.320 0.000 1.436 864 C CA 0.295 58.805 59.018 -0.846 0.000 1.595 864 C CB -1.012 26.528 27.740 -0.333 0.000 2.487 864 C HN 0.969 nan 8.230 nan 0.000 0.610 865 A N 6.598 129.239 122.820 -0.298 0.000 2.067 865 A HA -0.006 4.316 4.320 0.004 0.000 0.219 865 A C 1.416 178.950 177.584 -0.083 0.000 1.158 865 A CA 0.754 52.700 52.037 -0.153 0.000 0.661 865 A CB -0.239 18.675 19.000 -0.144 0.000 0.801 865 A HN 0.884 nan 8.150 nan 0.000 0.452 866 R N 1.890 122.357 120.500 -0.054 0.000 2.561 866 R HA -0.029 4.314 4.340 0.004 0.000 0.347 866 R C 0.097 176.388 176.300 -0.014 0.000 0.916 866 R CA 0.281 56.377 56.100 -0.007 0.000 1.063 866 R CB -0.592 29.731 30.300 0.038 0.000 0.916 866 R HN 0.818 nan 8.270 nan 0.000 0.410 867 Q N 2.920 122.709 119.800 -0.018 0.000 2.269 867 Q HA -0.073 4.269 4.340 0.004 0.000 0.300 867 Q C -0.384 175.608 176.000 -0.013 0.000 1.070 867 Q CA 0.019 55.809 55.803 -0.022 0.000 0.957 867 Q CB 0.398 29.123 28.738 -0.021 0.000 1.131 867 Q HN 0.494 nan 8.270 nan 0.000 0.377 868 N N 1.152 119.842 118.700 -0.017 0.000 2.995 868 N HA -0.152 4.591 4.740 0.004 0.000 0.247 868 N C -0.738 174.770 175.510 -0.002 0.000 1.129 868 N CA 0.861 53.904 53.050 -0.012 0.000 0.721 868 N CB -1.625 36.856 38.487 -0.010 0.000 1.079 868 N HN 0.818 nan 8.380 nan 0.000 0.553 869 C N -0.353 118.950 119.300 0.005 0.000 3.478 869 C HA 0.140 4.602 4.460 0.004 0.000 0.456 869 C C 1.160 176.188 174.990 0.062 0.000 1.344 869 C CA 1.792 60.830 59.018 0.034 0.000 2.265 869 C CB -0.421 27.353 27.740 0.056 0.000 2.855 869 C HN 1.015 nan 8.230 nan 0.000 0.464 870 S N 1.725 117.448 115.700 0.038 0.000 3.365 870 S HA -0.283 4.189 4.470 0.004 0.000 0.377 870 S C -0.097 174.627 174.600 0.207 0.000 1.043 870 S CA 1.492 59.717 58.200 0.041 0.000 1.101 870 S CB -2.699 60.454 63.200 -0.079 0.000 0.900 870 S HN 1.131 nan 8.310 nan 0.000 0.480 871 H N 1.526 120.661 119.070 0.109 0.000 2.895 871 H HA 0.453 5.011 4.556 0.004 0.000 0.371 871 H C 0.083 175.581 175.328 0.283 0.000 1.219 871 H CA 0.804 56.961 56.048 0.181 0.000 1.431 871 H CB 0.335 30.208 29.762 0.185 0.000 1.414 871 H HN 0.508 nan 8.280 nan 0.000 0.617 872 D N 2.287 122.515 120.400 -0.287 0.000 2.380 872 D HA 0.072 4.714 4.640 0.004 0.000 0.230 872 D C -0.127 175.974 176.300 -0.331 0.000 1.154 872 D CA -0.303 53.519 54.000 -0.297 0.000 0.859 872 D CB 0.050 40.752 40.800 -0.163 0.000 1.045 872 D HN 0.418 nan 8.370 nan 0.000 0.495 873 W N 3.117 124.136 121.300 -0.467 0.000 2.574 873 W HA 0.388 5.050 4.660 0.003 0.000 0.282 873 W C 1.319 177.782 176.519 -0.093 0.000 1.197 873 W CA 0.495 57.676 57.345 -0.272 0.000 1.376 873 W CB -0.263 29.192 29.460 -0.008 0.000 1.091 873 W HN 0.517 nan 8.180 nan 0.000 0.569 874 G N -0.496 108.318 108.800 0.023 0.000 2.512 874 G HA2 0.422 4.384 3.960 0.004 0.000 0.186 874 G HA3 0.422 4.384 3.960 0.004 0.000 0.186 874 G C -1.659 173.180 174.900 -0.103 0.000 1.189 874 G CA -0.308 44.789 45.100 -0.005 0.000 0.994 874 G HN 0.071 nan 8.290 nan 0.000 0.506 875 I N -2.525 118.009 120.570 -0.060 0.000 2.686 875 I HA 0.678 4.851 4.170 0.004 0.000 0.295 875 I C -1.260 174.843 176.117 -0.023 0.000 1.114 875 I CA -1.058 60.235 61.300 -0.012 0.000 1.038 875 I CB 2.582 40.605 38.000 0.039 0.000 1.238 875 I HN 0.517 nan 8.210 nan 0.000 0.420 876 H N 5.198 124.290 119.070 0.037 0.000 2.489 876 H HA 0.713 5.271 4.556 0.003 0.000 0.322 876 H C -0.727 174.624 175.328 0.037 0.000 1.091 876 H CA -0.138 55.938 56.048 0.048 0.000 1.291 876 H CB 2.009 31.866 29.762 0.160 0.000 1.436 876 H HN 0.707 nan 8.280 nan 0.000 0.480 877 V N 1.857 121.834 119.914 0.105 0.000 3.145 877 V HA 0.587 4.709 4.120 0.004 0.000 0.311 877 V C -0.612 175.594 176.094 0.187 0.000 1.238 877 V CA -1.105 61.276 62.300 0.136 0.000 1.066 877 V CB 2.197 34.019 31.823 -0.001 0.000 1.144 877 V HN 0.583 nan 8.190 nan 0.000 0.465 878 K N 1.175 121.707 120.400 0.221 0.000 2.449 878 K HA 0.438 4.760 4.320 0.004 0.000 0.257 878 K C -2.014 174.745 176.600 0.265 0.000 0.989 878 K CA -0.356 56.056 56.287 0.209 0.000 0.916 878 K CB 1.477 34.072 32.500 0.158 0.000 1.136 878 K HN 0.751 nan 8.250 nan 0.000 0.439 879 Y N 4.720 125.083 120.300 0.105 0.000 2.385 879 Y HA 0.131 4.683 4.550 0.004 0.000 0.341 879 Y C 0.200 176.178 175.900 0.129 0.000 0.965 879 Y CA -0.102 58.079 58.100 0.135 0.000 1.180 879 Y CB 0.198 38.684 38.460 0.043 0.000 1.139 879 Y HN 0.642 nan 8.280 nan 0.000 0.502 880 K N 1.238 121.433 120.400 -0.342 0.000 2.086 880 K HA -0.325 3.997 4.320 0.004 0.000 0.169 880 K C 1.160 177.550 176.600 -0.350 0.000 1.526 880 K CA 1.822 57.881 56.287 -0.380 0.000 0.602 880 K CB -1.323 30.878 32.500 -0.498 0.000 0.605 880 K HN 0.681 nan 8.250 nan 0.000 0.921 881 T N 0.992 115.168 114.554 -0.630 0.000 2.869 881 T HA -0.106 4.247 4.350 0.004 0.000 0.270 881 T C 0.524 174.860 174.700 -0.607 0.000 1.082 881 T CA 1.598 63.272 62.100 -0.709 0.000 1.123 881 T CB -0.438 67.870 68.868 -0.933 0.000 0.856 881 T HN 0.232 nan 8.240 nan 0.000 0.499 882 F N 0.914 120.937 119.950 0.122 0.000 2.432 882 F HA 0.520 5.049 4.527 0.004 0.000 0.329 882 F C 0.479 176.363 175.800 0.140 0.000 1.076 882 F CA -1.674 56.416 58.000 0.150 0.000 1.018 882 F CB 0.885 40.014 39.000 0.216 0.000 1.201 882 F HN -0.178 nan 8.300 nan 0.000 0.489 883 E N 3.638 124.041 120.200 0.338 0.000 2.121 883 E HA 0.317 4.669 4.350 0.004 0.000 0.255 883 E C -0.686 176.154 176.600 0.399 0.000 0.906 883 E CA -0.476 56.104 56.400 0.300 0.000 0.745 883 E CB 1.109 30.942 29.700 0.223 0.000 1.155 883 E HN 0.442 nan 8.360 nan 0.000 0.424 884 I N -0.206 120.469 120.570 0.174 0.000 3.023 884 I HA 0.681 4.854 4.170 0.004 0.000 0.312 884 I C -2.934 172.732 176.117 -0.753 0.000 1.056 884 I CA -2.983 58.238 61.300 -0.132 0.000 1.033 884 I CB 1.380 39.210 38.000 -0.284 0.000 1.233 884 I HN 0.088 nan 8.210 nan 0.000 0.462 885 P HA 0.395 nan 4.420 nan 0.000 0.284 885 P C -1.093 175.873 177.300 -0.556 0.000 1.258 885 P CA -0.381 62.238 63.100 -0.802 0.000 0.824 885 P CB 2.102 33.512 31.700 -0.482 0.000 1.038 886 V N 3.860 123.519 119.914 -0.426 0.000 2.462 886 V HA 0.314 4.437 4.120 0.004 0.000 0.288 886 V C 0.463 176.476 176.094 -0.135 0.000 1.020 886 V CA -0.683 61.400 62.300 -0.362 0.000 0.857 886 V CB 1.180 32.695 31.823 -0.514 0.000 1.013 886 V HN 0.464 nan 8.190 nan 0.000 0.431 887 I N 2.012 122.565 120.570 -0.029 0.000 2.488 887 I HA 0.680 4.852 4.170 0.004 0.000 0.299 887 I C 0.051 176.391 176.117 0.373 0.000 0.984 887 I CA -0.613 60.810 61.300 0.205 0.000 1.250 887 I CB 1.454 39.577 38.000 0.206 0.000 1.389 887 I HN 0.659 nan 8.210 nan 0.000 0.488 888 K N 4.528 125.162 120.400 0.391 0.000 2.213 888 K HA 0.333 4.655 4.320 0.004 0.000 0.270 888 K C 0.245 177.017 176.600 0.287 0.000 1.002 888 K CA -0.709 55.805 56.287 0.379 0.000 0.868 888 K CB 2.536 35.159 32.500 0.205 0.000 1.093 888 K HN 0.653 nan 8.250 nan 0.000 0.454 889 I N 3.035 123.572 120.570 -0.055 0.000 2.208 889 I HA -0.286 3.886 4.170 0.004 0.000 0.245 889 I C 1.298 177.307 176.117 -0.180 0.000 1.097 889 I CA 1.765 62.770 61.300 -0.493 0.000 1.363 889 I CB -0.217 36.874 38.000 -1.515 0.000 1.051 889 I HN 0.741 nan 8.210 nan 0.000 0.413 890 E N -0.091 120.029 120.200 -0.133 0.000 2.273 890 E HA -0.167 4.185 4.350 0.004 0.000 0.198 890 E C 1.854 178.397 176.600 -0.096 0.000 1.002 890 E CA 1.347 57.695 56.400 -0.087 0.000 0.828 890 E CB -0.556 29.125 29.700 -0.033 0.000 0.747 890 E HN 0.389 nan 8.360 nan 0.000 0.491 891 S N -0.255 115.357 115.700 -0.148 0.000 2.660 891 S HA 0.246 4.718 4.470 0.004 0.000 0.227 891 S C -0.458 173.594 174.600 -0.914 0.000 0.948 891 S CA -0.115 57.845 58.200 -0.400 0.000 0.948 891 S CB -0.138 62.727 63.200 -0.558 0.000 0.779 891 S HN 0.062 nan 8.310 nan 0.000 0.487 892 F N -0.693 119.108 119.950 -0.248 0.000 2.643 892 F HA 0.508 5.037 4.527 0.003 0.000 0.314 892 F C -0.481 175.142 175.800 -0.296 0.000 1.096 892 F CA -1.149 56.657 58.000 -0.324 0.000 0.953 892 F CB 1.545 40.295 39.000 -0.417 0.000 1.345 892 F HN -0.360 nan 8.300 nan 0.000 0.468 893 V N 2.615 122.483 119.914 -0.075 0.000 2.320 893 V HA 0.210 4.333 4.120 0.004 0.000 0.268 893 V C -0.495 175.481 176.094 -0.197 0.000 1.021 893 V CA -0.863 61.339 62.300 -0.163 0.000 0.813 893 V CB 1.162 32.901 31.823 -0.140 0.000 1.054 893 V HN 0.604 nan 8.190 nan 0.000 0.444 894 V N 4.370 124.103 119.914 -0.302 0.000 2.539 894 V HA 0.124 4.246 4.120 0.004 0.000 0.300 894 V C 0.373 176.338 176.094 -0.214 0.000 1.019 894 V CA 0.681 62.791 62.300 -0.316 0.000 1.160 894 V CB 0.961 32.433 31.823 -0.586 0.000 0.901 894 V HN 0.991 nan 8.190 nan 0.000 0.481 895 E N 5.375 125.483 120.200 -0.152 0.000 2.129 895 E HA 0.191 4.543 4.350 0.004 0.000 0.268 895 E C -0.510 176.053 176.600 -0.063 0.000 0.900 895 E CA -0.794 55.541 56.400 -0.107 0.000 0.755 895 E CB 0.969 30.610 29.700 -0.099 0.000 1.117 895 E HN 0.867 nan 8.360 nan 0.000 0.410 896 D N 5.792 126.167 120.400 -0.041 0.000 2.356 896 D HA -0.082 4.561 4.640 0.004 0.000 0.272 896 D C 1.068 177.370 176.300 0.003 0.000 1.337 896 D CA 0.211 54.209 54.000 -0.002 0.000 0.970 896 D CB 0.385 41.185 40.800 0.001 0.000 1.092 896 D HN 0.711 nan 8.370 nan 0.000 0.516 897 I N 3.551 124.133 120.570 0.020 0.000 2.423 897 I HA -0.283 3.889 4.170 0.004 0.000 0.254 897 I C 1.763 177.900 176.117 0.034 0.000 1.151 897 I CA 1.112 62.431 61.300 0.033 0.000 1.421 897 I CB 0.217 38.262 38.000 0.074 0.000 1.079 897 I HN 0.456 nan 8.210 nan 0.000 0.431 898 A N 0.482 123.323 122.820 0.035 0.000 1.819 898 A HA -0.149 4.173 4.320 0.004 0.000 0.215 898 A C 2.010 179.606 177.584 0.019 0.000 1.226 898 A CA 2.222 54.277 52.037 0.030 0.000 0.608 898 A CB -1.342 17.677 19.000 0.032 0.000 0.877 898 A HN 0.547 nan 8.150 nan 0.000 0.452 899 T N -3.763 110.798 114.554 0.013 0.000 5.323 899 T HA 0.435 4.787 4.350 0.004 0.000 0.341 899 T C 1.182 175.881 174.700 -0.002 0.000 0.998 899 T CA 1.005 63.108 62.100 0.004 0.000 1.043 899 T CB -0.268 68.600 68.868 -0.001 0.000 1.660 899 T HN 0.935 nan 8.240 nan 0.000 0.395 900 G N -0.710 108.083 108.800 -0.012 0.000 3.873 900 G HA2 0.359 4.321 3.960 0.004 0.000 0.232 900 G HA3 0.359 4.321 3.960 0.004 0.000 0.232 900 G C 0.090 174.970 174.900 -0.034 0.000 1.097 900 G CA 0.204 45.292 45.100 -0.020 0.000 0.889 900 G HN 0.745 nan 8.290 nan 0.000 0.532 901 V N 1.485 121.378 119.914 -0.035 0.000 2.617 901 V HA 0.279 4.402 4.120 0.004 0.000 0.304 901 V C -0.394 175.655 176.094 -0.075 0.000 1.040 901 V CA 0.451 62.720 62.300 -0.052 0.000 1.149 901 V CB 0.902 32.698 31.823 -0.045 0.000 0.914 901 V HN 0.411 nan 8.190 nan 0.000 0.487 902 Q N 4.397 124.138 119.800 -0.098 0.000 2.312 902 Q HA 0.529 4.872 4.340 0.004 0.000 0.263 902 Q C -0.474 175.415 176.000 -0.186 0.000 0.995 902 Q CA -0.400 55.322 55.803 -0.135 0.000 0.853 902 Q CB 2.085 30.749 28.738 -0.123 0.000 1.300 902 Q HN 0.848 nan 8.270 nan 0.000 0.448 903 T N 2.057 116.449 114.554 -0.269 0.000 2.841 903 T HA 0.577 4.929 4.350 0.004 0.000 0.283 903 T C -1.077 173.316 174.700 -0.511 0.000 1.000 903 T CA -0.647 61.210 62.100 -0.406 0.000 0.977 903 T CB 0.564 69.126 68.868 -0.511 0.000 0.979 903 T HN 0.448 nan 8.240 nan 0.000 0.446 904 L N 5.156 126.094 121.223 -0.475 0.000 2.262 904 L HA 0.480 4.822 4.340 0.004 0.000 0.288 904 L C -1.040 175.578 176.870 -0.420 0.000 1.035 904 L CA -0.951 53.661 54.840 -0.379 0.000 0.820 904 L CB 0.559 42.480 42.059 -0.230 0.000 1.204 904 L HN 0.634 nan 8.230 nan 0.000 0.424 905 Y N 0.727 120.860 120.300 -0.277 0.000 2.360 905 Y HA 0.192 4.744 4.550 0.003 0.000 0.337 905 Y C 1.237 177.002 175.900 -0.225 0.000 1.039 905 Y CA -0.608 57.336 58.100 -0.261 0.000 1.109 905 Y CB 2.163 40.385 38.460 -0.397 0.000 1.201 905 Y HN 0.633 nan 8.280 nan 0.000 0.458 906 S N 0.769 116.494 115.700 0.041 0.000 2.497 906 S HA 0.302 4.774 4.470 0.004 0.000 0.221 906 S C 0.019 174.615 174.600 -0.006 0.000 1.037 906 S CA -0.116 58.083 58.200 -0.002 0.000 0.920 906 S CB 0.198 63.408 63.200 0.017 0.000 0.800 906 S HN 0.542 nan 8.310 nan 0.000 0.505 907 K N 0.033 120.437 120.400 0.005 0.000 2.507 907 K HA 0.282 4.604 4.320 0.004 0.000 0.251 907 K C -0.978 175.617 176.600 -0.007 0.000 0.943 907 K CA -0.659 55.645 56.287 0.030 0.000 0.794 907 K CB 1.235 33.781 32.500 0.078 0.000 1.188 907 K HN 0.126 nan 8.250 nan 0.000 0.428 908 W N 2.847 124.104 121.300 -0.073 0.000 2.341 908 W HA -0.240 4.422 4.660 0.003 0.000 0.283 908 W C 1.905 178.322 176.519 -0.169 0.000 1.215 908 W CA 1.419 58.649 57.345 -0.192 0.000 1.211 908 W CB -0.026 29.199 29.460 -0.393 0.000 1.131 908 W HN 0.632 nan 8.180 nan 0.000 0.552 909 K N -0.366 120.110 120.400 0.127 0.000 2.442 909 K HA -0.162 4.160 4.320 0.004 0.000 0.199 909 K C 0.650 177.170 176.600 -0.134 0.000 1.044 909 K CA 1.937 58.232 56.287 0.013 0.000 0.941 909 K CB -0.273 32.255 32.500 0.048 0.000 0.759 909 K HN 0.085 nan 8.250 nan 0.000 0.472 910 D N -0.236 120.088 120.400 -0.127 0.000 2.433 910 D HA 0.015 4.657 4.640 0.004 0.000 0.211 910 D C -0.696 175.424 176.300 -0.300 0.000 1.114 910 D CA -0.099 53.839 54.000 -0.103 0.000 0.837 910 D CB 0.220 41.111 40.800 0.151 0.000 0.984 910 D HN 0.176 nan 8.370 nan 0.000 0.505 911 F N 3.150 122.619 119.950 -0.802 0.000 2.395 911 F HA 0.229 4.758 4.527 0.003 0.000 0.347 911 F C -0.435 175.273 175.800 -0.154 0.000 1.157 911 F CA -1.307 56.069 58.000 -1.041 0.000 1.272 911 F CB -0.959 37.317 39.000 -1.206 0.000 1.607 911 F HN -0.209 nan 8.300 nan 0.000 0.571 912 H N 5.909 125.038 119.070 0.097 0.000 2.975 912 H HA 0.401 4.960 4.556 0.003 0.000 0.303 912 H C -0.340 175.038 175.328 0.083 0.000 1.023 912 H CA 0.801 56.865 56.048 0.027 0.000 1.473 912 H CB -0.027 29.768 29.762 0.054 0.000 1.498 912 H HN 0.481 nan 8.280 nan 0.000 0.549 913 F N -1.631 118.224 119.950 -0.158 0.000 2.807 913 F HA 0.292 4.821 4.527 0.004 0.000 0.316 913 F C -0.802 174.923 175.800 -0.125 0.000 1.162 913 F CA -1.430 56.472 58.000 -0.164 0.000 0.910 913 F CB 1.127 39.906 39.000 -0.369 0.000 1.314 913 F HN 0.128 nan 8.300 nan 0.000 0.454 914 E N 2.285 122.461 120.200 -0.039 0.000 2.562 914 E HA -0.009 4.343 4.350 0.004 0.000 0.241 914 E C -0.813 175.577 176.600 -0.350 0.000 1.136 914 E CA 0.508 56.832 56.400 -0.128 0.000 0.952 914 E CB 0.230 29.950 29.700 0.033 0.000 0.975 914 E HN 0.509 nan 8.360 nan 0.000 0.494 915 K N 4.325 124.412 120.400 -0.523 0.000 2.244 915 K HA 0.308 4.631 4.320 0.004 0.000 0.263 915 K C 0.174 176.611 176.600 -0.273 0.000 1.103 915 K CA -0.302 55.669 56.287 -0.527 0.000 0.966 915 K CB 0.500 32.639 32.500 -0.603 0.000 1.429 915 K HN 0.327 nan 8.250 nan 0.000 0.434 916 I N 4.669 125.137 120.570 -0.170 0.000 2.396 916 I HA 0.107 4.279 4.170 0.004 0.000 0.289 916 I C -2.086 173.946 176.117 -0.141 0.000 1.056 916 I CA -2.293 58.932 61.300 -0.125 0.000 1.365 916 I CB 0.585 38.543 38.000 -0.071 0.000 1.407 916 I HN 0.174 nan 8.210 nan 0.000 0.509 917 P HA -0.053 nan 4.420 nan 0.000 0.267 917 P C -0.273 176.983 177.300 -0.074 0.000 1.205 917 P CA -0.194 62.830 63.100 -0.126 0.000 0.765 917 P CB 0.260 31.895 31.700 -0.108 0.000 0.828 918 F N 3.444 123.267 119.950 -0.212 0.000 2.642 918 F HA 0.013 4.542 4.527 0.003 0.000 0.371 918 F C 0.431 176.165 175.800 -0.111 0.000 1.120 918 F CA 0.350 58.236 58.000 -0.190 0.000 1.331 918 F CB 0.053 38.903 39.000 -0.249 0.000 1.044 918 F HN 0.264 nan 8.300 nan 0.000 0.594 919 D N 7.540 127.363 120.400 -0.961 0.000 2.549 919 D HA 0.364 5.007 4.640 0.004 0.000 0.251 919 D C -1.933 173.732 176.300 -1.058 0.000 1.153 919 D CA -1.964 51.581 54.000 -0.759 0.000 0.861 919 D CB 1.784 42.351 40.800 -0.388 0.000 1.207 919 D HN 0.230 nan 8.370 nan 0.000 0.543 920 P HA -0.091 nan 4.420 nan 0.000 0.221 920 P C 1.090 178.251 177.300 -0.232 0.000 1.150 920 P CA 0.489 63.343 63.100 -0.410 0.000 0.800 920 P CB 0.217 32.001 31.700 0.140 0.000 0.787 921 A N -0.519 122.186 122.820 -0.192 0.000 2.131 921 A HA -0.158 4.164 4.320 0.004 0.000 0.220 921 A C 1.564 179.069 177.584 -0.133 0.000 1.158 921 A CA 1.350 53.320 52.037 -0.112 0.000 0.665 921 A CB -0.782 18.157 19.000 -0.101 0.000 0.795 921 A HN 0.248 nan 8.150 nan 0.000 0.460 922 E N -1.866 118.195 120.200 -0.231 0.000 3.029 922 E HA 0.571 4.923 4.350 0.004 0.000 0.249 922 E C 0.269 176.742 176.600 -0.213 0.000 1.089 922 E CA -0.790 55.495 56.400 -0.191 0.000 1.089 922 E CB 0.224 29.803 29.700 -0.202 0.000 1.428 922 E HN 0.212 nan 8.360 nan 0.000 0.555 923 M N 0.000 119.511 119.600 -0.148 0.000 2.572 923 M HA 0.000 4.482 4.480 0.004 0.000 0.227 923 M CA 0.000 55.230 55.300 -0.117 0.000 0.988 923 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411