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 2du1_1_C DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.634 176.600 0.056 0.000 0.988 1 K CA 0.000 56.315 56.287 0.046 0.000 0.838 1 K CB 0.000 32.530 32.500 0.050 0.000 1.064 2 T N 1.400 115.982 114.554 0.046 0.000 2.945 2 T HA 0.862 5.213 4.350 0.001 0.000 0.286 2 T C -0.147 174.588 174.700 0.059 0.000 1.025 2 T CA -0.754 61.372 62.100 0.045 0.000 1.039 2 T CB 1.235 70.114 68.868 0.019 0.000 1.068 2 T HN 0.793 nan 8.240 nan 0.000 0.497 3 I N 1.799 122.410 120.570 0.068 0.000 2.692 3 I HA 0.584 4.754 4.170 0.001 0.000 0.293 3 I C -1.372 174.781 176.117 0.059 0.000 1.200 3 I CA -0.315 61.048 61.300 0.105 0.000 1.036 3 I CB 1.652 39.767 38.000 0.192 0.000 1.258 3 I HN 0.869 nan 8.210 nan 0.000 0.421 4 S N 6.087 121.805 115.700 0.030 0.000 2.535 4 S HA 0.771 5.241 4.470 0.001 0.000 0.272 4 S C -1.161 173.378 174.600 -0.100 0.000 1.149 4 S CA -0.703 57.424 58.200 -0.122 0.000 0.888 4 S CB 1.583 64.693 63.200 -0.150 0.000 1.110 4 S HN 0.711 nan 8.310 nan 0.000 0.463 5 F N -0.077 119.718 119.950 -0.259 0.000 2.608 5 F HA 0.874 5.401 4.527 0.000 0.000 0.309 5 F C -1.032 174.477 175.800 -0.485 0.000 1.103 5 F CA -0.931 56.815 58.000 -0.424 0.000 0.954 5 F CB 1.130 39.751 39.000 -0.632 0.000 1.267 5 F HN 0.737 nan 8.300 nan 0.000 0.444 6 N N 1.052 119.554 118.700 -0.330 0.000 2.328 6 N HA 0.756 5.496 4.740 0.001 0.000 0.299 6 N C -2.216 173.003 175.510 -0.486 0.000 1.179 6 N CA -0.712 52.155 53.050 -0.305 0.000 0.793 6 N CB 1.664 40.044 38.487 -0.179 0.000 1.366 6 N HN 0.581 nan 8.380 nan 0.000 0.493 7 F N 1.156 121.136 119.950 0.051 0.000 2.941 7 F HA 0.389 4.916 4.527 0.000 0.000 0.359 7 F C 0.817 176.544 175.800 -0.122 0.000 1.231 7 F CA -0.708 57.265 58.000 -0.044 0.000 1.089 7 F CB 1.179 40.127 39.000 -0.087 0.000 1.407 7 F HN 0.587 nan 8.300 nan 0.000 0.538 8 N N 1.619 120.365 118.700 0.076 0.000 2.409 8 N HA -0.035 4.706 4.740 0.001 0.000 0.179 8 N C -0.050 175.433 175.510 -0.044 0.000 1.032 8 N CA 0.404 53.472 53.050 0.030 0.000 0.898 8 N CB 0.370 38.882 38.487 0.041 0.000 0.971 8 N HN 0.647 nan 8.380 nan 0.000 0.441 9 Q N -0.459 119.275 119.800 -0.110 0.000 2.647 9 Q HA 0.237 4.577 4.340 0.001 0.000 0.283 9 Q C -1.805 174.033 176.000 -0.270 0.000 0.943 9 Q CA -0.762 54.905 55.803 -0.226 0.000 0.813 9 Q CB 0.704 29.381 28.738 -0.103 0.000 1.477 9 Q HN -0.106 nan 8.270 nan 0.000 0.393 10 F N 0.779 120.781 119.950 0.086 0.000 2.421 10 F HA 0.496 5.024 4.527 0.001 0.000 0.337 10 F C -0.223 175.594 175.800 0.029 0.000 1.105 10 F CA -0.611 57.459 58.000 0.117 0.000 1.049 10 F CB 1.207 40.199 39.000 -0.014 0.000 1.139 10 F HN 0.492 nan 8.300 nan 0.000 0.479 11 H N 0.420 119.628 119.070 0.230 0.000 2.457 11 H HA 0.325 4.882 4.556 0.001 0.000 0.335 11 H C -0.576 174.825 175.328 0.122 0.000 1.115 11 H CA -1.045 55.093 56.048 0.151 0.000 1.219 11 H CB 0.818 30.659 29.762 0.131 0.000 1.471 11 H HN 0.548 nan 8.280 nan 0.000 0.491 12 Q N 0.989 120.899 119.800 0.184 0.000 2.369 12 Q HA 0.122 4.462 4.340 0.001 0.000 0.295 12 Q C 0.744 176.815 176.000 0.118 0.000 1.075 12 Q CA 0.941 56.814 55.803 0.117 0.000 0.941 12 Q CB 0.039 28.826 28.738 0.080 0.000 1.260 12 Q HN 1.035 nan 8.270 nan 0.000 0.417 13 N N 0.884 119.632 118.700 0.080 0.000 2.740 13 N HA -0.207 4.533 4.740 0.001 0.000 0.248 13 N C -0.333 175.226 175.510 0.082 0.000 1.062 13 N CA 1.012 54.101 53.050 0.065 0.000 0.704 13 N CB -1.747 36.773 38.487 0.055 0.000 0.968 13 N HN 0.581 nan 8.380 nan 0.000 0.547 14 E N 0.345 120.608 120.200 0.106 0.000 2.166 14 E HA 0.303 4.653 4.350 0.001 0.000 0.279 14 E C 1.452 178.107 176.600 0.091 0.000 1.095 14 E CA 0.297 56.778 56.400 0.134 0.000 0.888 14 E CB 0.379 30.193 29.700 0.191 0.000 1.041 14 E HN 0.740 nan 8.360 nan 0.000 0.414 15 E N 3.120 123.365 120.200 0.075 0.000 2.209 15 E HA -0.285 4.066 4.350 0.001 0.000 0.196 15 E C 1.137 177.748 176.600 0.018 0.000 0.993 15 E CA 1.045 57.466 56.400 0.034 0.000 0.819 15 E CB -0.013 29.701 29.700 0.023 0.000 0.745 15 E HN 0.604 nan 8.360 nan 0.000 0.477 16 Q N 0.123 119.979 119.800 0.092 0.000 2.425 16 Q HA 0.219 4.559 4.340 0.001 0.000 0.204 16 Q C 0.033 176.060 176.000 0.045 0.000 0.933 16 Q CA 0.049 55.894 55.803 0.069 0.000 0.939 16 Q CB 0.406 29.314 28.738 0.284 0.000 1.044 16 Q HN 0.290 nan 8.270 nan 0.000 0.513 17 L N 0.449 121.711 121.223 0.064 0.000 2.334 17 L HA 0.443 4.783 4.340 0.001 0.000 0.273 17 L C -0.136 176.724 176.870 -0.016 0.000 1.013 17 L CA -0.800 54.064 54.840 0.040 0.000 0.816 17 L CB 1.474 43.548 42.059 0.025 0.000 1.278 17 L HN -0.222 nan 8.230 nan 0.000 0.431 18 K N 3.221 123.608 120.400 -0.022 0.000 2.464 18 K HA 0.437 4.758 4.320 0.001 0.000 0.252 18 K C -1.264 175.322 176.600 -0.023 0.000 1.000 18 K CA -0.746 55.520 56.287 -0.036 0.000 0.951 18 K CB 1.286 33.753 32.500 -0.054 0.000 1.183 18 K HN 0.289 nan 8.250 nan 0.000 0.445 19 L N 2.817 124.024 121.223 -0.028 0.000 2.312 19 L HA 0.352 4.693 4.340 0.001 0.000 0.281 19 L C 0.366 177.222 176.870 -0.025 0.000 1.070 19 L CA 0.008 54.829 54.840 -0.032 0.000 0.805 19 L CB 1.092 43.127 42.059 -0.041 0.000 1.174 19 L HN 0.381 nan 8.230 nan 0.000 0.434 20 Q N 3.023 122.810 119.800 -0.022 0.000 2.397 20 Q HA 0.628 4.969 4.340 0.001 0.000 0.275 20 Q C -0.339 175.647 176.000 -0.022 0.000 1.090 20 Q CA -1.007 54.784 55.803 -0.020 0.000 0.809 20 Q CB 2.624 31.353 28.738 -0.015 0.000 1.362 20 Q HN 0.418 nan 8.270 nan 0.000 0.431 21 R N 0.639 121.126 120.500 -0.022 0.000 3.835 21 R HA -0.223 4.117 4.340 0.001 0.000 0.455 21 R C 0.318 176.608 176.300 -0.017 0.000 0.241 21 R CA 1.722 57.809 56.100 -0.021 0.000 1.439 21 R CB -1.467 28.818 30.300 -0.026 0.000 0.987 21 R HN 0.855 nan 8.270 nan 0.000 0.570 22 D N 1.579 121.971 120.400 -0.014 0.000 2.371 22 D HA 0.141 4.782 4.640 0.001 0.000 0.221 22 D C 0.416 176.709 176.300 -0.012 0.000 0.986 22 D CA 1.034 55.030 54.000 -0.006 0.000 0.899 22 D CB -0.272 40.532 40.800 0.007 0.000 0.902 22 D HN 0.538 nan 8.370 nan 0.000 0.530 23 A N 1.654 124.460 122.820 -0.025 0.000 2.520 23 A HA 0.333 4.654 4.320 0.001 0.000 0.245 23 A C 0.612 178.169 177.584 -0.046 0.000 1.072 23 A CA 0.017 52.027 52.037 -0.044 0.000 0.761 23 A CB 0.028 18.994 19.000 -0.057 0.000 1.004 23 A HN 0.258 nan 8.150 nan 0.000 0.499 24 R N 2.115 122.582 120.500 -0.055 0.000 2.594 24 R HA 0.551 4.892 4.340 0.001 0.000 0.265 24 R C -1.769 174.497 176.300 -0.056 0.000 1.070 24 R CA -0.815 55.258 56.100 -0.044 0.000 0.909 24 R CB 0.880 31.169 30.300 -0.019 0.000 1.243 24 R HN 0.442 nan 8.270 nan 0.000 0.455 25 I N 2.939 123.482 120.570 -0.044 0.000 2.371 25 I HA 0.128 4.298 4.170 0.001 0.000 0.290 25 I C 0.927 177.047 176.117 0.004 0.000 1.028 25 I CA -0.444 60.839 61.300 -0.028 0.000 1.345 25 I CB 1.670 39.675 38.000 0.008 0.000 1.407 25 I HN 0.830 nan 8.210 nan 0.000 0.501 26 S N 3.474 119.180 115.700 0.010 0.000 2.608 26 S HA 0.085 4.555 4.470 0.001 0.000 0.261 26 S C 1.277 175.890 174.600 0.022 0.000 1.314 26 S CA -0.199 58.011 58.200 0.016 0.000 0.992 26 S CB 1.347 64.556 63.200 0.016 0.000 0.935 26 S HN 0.743 nan 8.310 nan 0.000 0.564 27 S N 0.843 116.554 115.700 0.018 0.000 2.442 27 S HA -0.165 4.305 4.470 0.001 0.000 0.236 27 S C 1.118 175.724 174.600 0.010 0.000 1.007 27 S CA 0.851 59.061 58.200 0.017 0.000 0.965 27 S CB -0.941 62.268 63.200 0.016 0.000 0.773 27 S HN 0.925 nan 8.310 nan 0.000 0.504 28 N N 0.804 119.510 118.700 0.011 0.000 2.327 28 N HA 0.298 5.038 4.740 0.001 0.000 0.231 28 N C 0.570 176.084 175.510 0.007 0.000 1.130 28 N CA 0.640 53.693 53.050 0.006 0.000 0.845 28 N CB -0.383 38.110 38.487 0.010 0.000 1.073 28 N HN 0.605 nan 8.380 nan 0.000 0.496 29 S N -1.865 113.840 115.700 0.008 0.000 3.171 29 S HA -0.151 4.320 4.470 0.001 0.000 0.279 29 S C 0.117 174.806 174.600 0.149 0.000 1.294 29 S CA 0.800 59.017 58.200 0.029 0.000 1.077 29 S CB -2.534 nan 63.200 nan 0.000 1.298 29 S HN 1.099 nan 8.310 nan 0.000 0.666 30 V N -1.111 118.877 119.914 0.124 0.000 2.630 30 V HA 0.933 5.053 4.120 0.001 0.000 0.305 30 V C 0.179 176.303 176.094 0.049 0.000 1.046 30 V CA -1.190 61.202 62.300 0.153 0.000 0.934 30 V CB 1.764 33.636 31.823 0.082 0.000 1.003 30 V HN 1.142 nan 8.190 nan 0.000 0.451 31 L N 3.982 125.153 121.223 -0.086 0.000 2.268 31 L HA 0.509 4.850 4.340 0.001 0.000 0.289 31 L C 0.210 176.955 176.870 -0.209 0.000 1.064 31 L CA 0.240 54.866 54.840 -0.357 0.000 0.824 31 L CB 0.127 41.615 42.059 -0.952 0.000 1.202 31 L HN 0.851 nan 8.230 nan 0.000 0.433 32 E N 5.886 126.012 120.200 -0.124 0.000 2.014 32 E HA 0.135 4.485 4.350 0.001 0.000 0.275 32 E C 0.779 177.342 176.600 -0.061 0.000 0.997 32 E CA -0.216 56.146 56.400 -0.063 0.000 0.804 32 E CB 1.081 30.767 29.700 -0.024 0.000 1.090 32 E HN 0.715 nan 8.360 nan 0.000 0.401 33 L N 1.770 122.962 121.223 -0.052 0.000 2.046 33 L HA -0.095 4.245 4.340 0.001 0.000 0.208 33 L C 1.474 178.351 176.870 0.013 0.000 1.077 33 L CA 1.135 55.952 54.840 -0.039 0.000 0.747 33 L CB -0.540 41.494 42.059 -0.042 0.000 0.896 33 L HN 0.483 nan 8.230 nan 0.000 0.432 34 T N -2.664 111.939 114.554 0.082 0.000 2.925 34 T HA 0.285 4.636 4.350 0.001 0.000 0.285 34 T C -0.232 174.515 174.700 0.077 0.000 1.021 34 T CA -0.939 61.224 62.100 0.104 0.000 1.042 34 T CB 2.087 71.094 68.868 0.231 0.000 1.037 34 T HN -0.067 nan 8.240 nan 0.000 0.481 35 K N 0.719 121.162 120.400 0.072 0.000 2.472 35 K HA 0.302 4.623 4.320 0.001 0.000 0.280 35 K C -0.975 175.668 176.600 0.070 0.000 1.028 35 K CA -0.198 56.127 56.287 0.064 0.000 1.045 35 K CB 0.113 32.655 32.500 0.071 0.000 0.902 35 K HN 0.511 nan 8.250 nan 0.000 0.478 36 V N 6.466 126.410 119.914 0.050 0.000 2.532 36 V HA 0.310 4.430 4.120 0.001 0.000 0.294 36 V C -1.146 174.972 176.094 0.039 0.000 1.036 36 V CA -0.716 61.611 62.300 0.044 0.000 0.876 36 V CB 1.621 33.458 31.823 0.023 0.000 1.012 36 V HN 0.525 nan 8.190 nan 0.000 0.432 37 V N 3.740 123.683 119.914 0.048 0.000 2.398 37 V HA 0.622 4.742 4.120 0.001 0.000 0.286 37 V C 0.293 176.409 176.094 0.036 0.000 1.026 37 V CA 0.130 62.455 62.300 0.041 0.000 0.868 37 V CB 0.734 32.585 31.823 0.046 0.000 0.982 37 V HN 1.072 nan 8.190 nan 0.000 0.443 38 N N 3.979 122.696 118.700 0.027 0.000 2.725 38 N HA -0.170 4.570 4.740 0.001 0.000 0.251 38 N C 1.075 176.598 175.510 0.022 0.000 1.031 38 N CA 0.678 53.741 53.050 0.023 0.000 0.720 38 N CB -1.228 37.274 38.487 0.024 0.000 0.930 38 N HN 1.936 nan 8.380 nan 0.000 0.543 39 G N -2.159 106.651 108.800 0.016 0.000 2.175 39 G HA2 -0.325 3.635 3.960 0.001 0.000 0.265 39 G HA3 -0.325 3.635 3.960 0.001 0.000 0.265 39 G C 0.070 174.970 174.900 0.001 0.000 0.979 39 G CA 0.500 45.603 45.100 0.005 0.000 0.663 39 G HN 0.482 nan 8.290 nan 0.000 0.533 40 V N 2.424 122.353 119.914 0.026 0.000 2.448 40 V HA 0.574 4.694 4.120 0.001 0.000 0.295 40 V C -1.754 174.379 176.094 0.066 0.000 1.025 40 V CA -1.666 60.663 62.300 0.049 0.000 0.859 40 V CB 2.284 34.177 31.823 0.116 0.000 0.988 40 V HN 0.179 nan 8.190 nan 0.000 0.431 41 P HA 0.313 nan 4.420 nan 0.000 0.279 41 P C -0.457 176.950 177.300 0.178 0.000 1.239 41 P CA -0.026 63.123 63.100 0.082 0.000 0.789 41 P CB 1.297 33.007 31.700 0.017 0.000 0.933 42 T N -0.200 114.462 114.554 0.180 0.000 2.950 42 T HA 0.568 4.918 4.350 0.001 0.000 0.288 42 T C 0.234 175.131 174.700 0.328 0.000 1.035 42 T CA -0.716 61.527 62.100 0.238 0.000 1.028 42 T CB 0.927 69.926 68.868 0.218 0.000 1.109 42 T HN 0.528 nan 8.240 nan 0.000 0.514 43 W N 1.513 122.853 121.300 0.066 0.000 1.916 43 W HA 0.427 5.087 4.660 0.001 0.000 0.403 43 W C 0.404 176.937 176.519 0.024 0.000 1.711 43 W CA -1.277 56.094 57.345 0.043 0.000 1.879 43 W CB -1.433 28.040 29.460 0.022 0.000 1.359 43 W HN 0.879 nan 8.180 nan 0.000 0.718 44 N N -0.143 118.384 118.700 -0.288 0.000 2.721 44 N HA -0.246 4.494 4.740 0.001 0.000 0.249 44 N C -1.161 174.267 175.510 -0.137 0.000 1.072 44 N CA 1.271 54.065 53.050 -0.426 0.000 0.710 44 N CB -1.253 36.795 38.487 -0.732 0.000 0.993 44 N HN 0.676 nan 8.380 nan 0.000 0.547 45 S N -0.796 114.884 115.700 -0.032 0.000 2.503 45 S HA 0.823 5.293 4.470 0.001 0.000 0.301 45 S C -0.689 173.908 174.600 -0.005 0.000 1.087 45 S CA 0.023 58.228 58.200 0.009 0.000 1.042 45 S CB 1.476 64.720 63.200 0.074 0.000 1.043 45 S HN 0.247 nan 8.310 nan 0.000 0.489 46 T N 2.297 116.842 114.554 -0.015 0.000 2.956 46 T HA 0.753 5.104 4.350 0.001 0.000 0.312 46 T C -0.460 174.225 174.700 -0.025 0.000 1.151 46 T CA -0.682 61.401 62.100 -0.027 0.000 1.024 46 T CB 1.634 70.476 68.868 -0.043 0.000 1.140 46 T HN 0.955 nan 8.240 nan 0.000 0.473 47 G N 1.578 110.358 108.800 -0.033 0.000 2.703 47 G HA2 0.711 4.672 3.960 0.001 0.000 0.294 47 G HA3 0.711 4.672 3.960 0.001 0.000 0.294 47 G C -1.852 173.026 174.900 -0.036 0.000 1.451 47 G CA -0.891 44.191 45.100 -0.031 0.000 0.869 47 G HN 0.650 nan 8.290 nan 0.000 0.516 48 R N -0.696 119.791 120.500 -0.022 0.000 2.808 48 R HA 0.847 5.188 4.340 0.001 0.000 0.272 48 R C -0.889 175.424 176.300 0.021 0.000 0.995 48 R CA -0.823 55.287 56.100 0.016 0.000 0.917 48 R CB 2.642 32.964 30.300 0.036 0.000 1.217 48 R HN 0.913 nan 8.270 nan 0.000 0.471 49 A N 2.302 125.159 122.820 0.063 0.000 2.414 49 A HA 0.553 4.873 4.320 0.001 0.000 0.286 49 A C -1.455 176.162 177.584 0.056 0.000 1.073 49 A CA -0.636 51.418 52.037 0.029 0.000 0.727 49 A CB 0.924 19.905 19.000 -0.032 0.000 1.215 49 A HN 0.305 nan 8.150 nan 0.000 0.430 50 L N 1.651 122.899 121.223 0.041 0.000 2.342 50 L HA 0.425 4.766 4.340 0.001 0.000 0.271 50 L C -0.288 176.647 176.870 0.109 0.000 1.008 50 L CA -0.671 54.179 54.840 0.018 0.000 0.818 50 L CB 1.158 43.189 42.059 -0.046 0.000 1.296 50 L HN 0.782 nan 8.230 nan 0.000 0.427 51 Y N 1.327 121.635 120.300 0.012 0.000 2.465 51 Y HA 0.257 4.808 4.550 0.000 0.000 0.331 51 Y C 1.278 177.098 175.900 -0.134 0.000 1.102 51 Y CA 0.007 58.044 58.100 -0.105 0.000 1.358 51 Y CB 1.304 39.550 38.460 -0.357 0.000 1.213 51 Y HN 0.783 nan 8.280 nan 0.000 0.525 52 A N 5.941 128.408 122.820 -0.588 0.000 1.927 52 A HA -0.187 4.134 4.320 0.001 0.000 0.220 52 A C 1.004 178.286 177.584 -0.502 0.000 1.185 52 A CA 1.499 53.249 52.037 -0.477 0.000 0.639 52 A CB -0.521 18.243 19.000 -0.392 0.000 0.820 52 A HN 0.740 nan 8.150 nan 0.000 0.451 53 K N 0.320 120.222 120.400 -0.831 0.000 2.118 53 K HA 0.413 4.734 4.320 0.001 0.000 0.267 53 K C -2.732 173.776 176.600 -0.153 0.000 0.991 53 K CA -2.116 53.927 56.287 -0.405 0.000 0.916 53 K CB 0.880 33.194 32.500 -0.310 0.000 1.041 53 K HN 0.182 nan 8.250 nan 0.000 0.455 54 P HA 0.102 nan 4.420 nan 0.000 0.281 54 P C -1.006 176.319 177.300 0.042 0.000 1.249 54 P CA -0.507 62.578 63.100 -0.026 0.000 0.810 54 P CB 1.336 33.008 31.700 -0.048 0.000 1.008 55 V N 2.166 122.106 119.914 0.043 0.000 2.628 55 V HA 0.319 4.439 4.120 0.001 0.000 0.306 55 V C -0.470 175.662 176.094 0.063 0.000 1.045 55 V CA -0.839 61.514 62.300 0.089 0.000 0.905 55 V CB 1.631 33.526 31.823 0.119 0.000 0.997 55 V HN 0.546 nan 8.190 nan 0.000 0.436 56 Q N 3.283 123.130 119.800 0.077 0.000 2.349 56 Q HA 0.351 4.691 4.340 0.001 0.000 0.254 56 Q C 0.605 176.679 176.000 0.124 0.000 0.980 56 Q CA -0.136 55.698 55.803 0.053 0.000 0.924 56 Q CB 1.650 30.402 28.738 0.023 0.000 1.209 56 Q HN 0.957 nan 8.270 nan 0.000 0.445 57 V N 2.900 122.912 119.914 0.163 0.000 3.052 57 V HA 0.235 4.355 4.120 0.001 0.000 0.254 57 V C 0.257 176.604 176.094 0.421 0.000 1.100 57 V CA 0.109 62.582 62.300 0.287 0.000 1.112 57 V CB -0.655 31.346 31.823 0.297 0.000 0.738 57 V HN 0.708 nan 8.190 nan 0.000 0.469 58 W N -0.437 120.921 121.300 0.096 0.000 3.146 58 W HA 0.675 5.335 4.660 0.001 0.000 0.319 58 W C -2.469 174.091 176.519 0.067 0.000 1.258 58 W CA -1.211 56.188 57.345 0.090 0.000 1.189 58 W CB 1.333 30.848 29.460 0.091 0.000 1.412 58 W HN 0.064 nan 8.180 nan 0.000 0.567 59 D N 0.870 121.388 120.400 0.196 0.000 2.481 59 D HA 0.310 4.950 4.640 0.001 0.000 0.246 59 D C 1.182 177.532 176.300 0.084 0.000 1.109 59 D CA -0.099 53.892 54.000 -0.015 0.000 0.845 59 D CB 2.152 42.981 40.800 0.049 0.000 1.160 59 D HN 0.399 nan 8.370 nan 0.000 0.534 60 S N 1.804 117.406 115.700 -0.163 0.000 2.419 60 S HA -0.162 4.309 4.470 0.001 0.000 0.233 60 S C 1.559 176.222 174.600 0.103 0.000 1.016 60 S CA 1.243 59.481 58.200 0.062 0.000 0.974 60 S CB -0.295 62.848 63.200 -0.095 0.000 0.786 60 S HN 0.485 nan 8.310 nan 0.000 0.492 61 T N 2.252 116.830 114.554 0.039 0.000 2.777 61 T HA -0.052 4.299 4.350 0.001 0.000 0.266 61 T C 2.122 176.864 174.700 0.071 0.000 1.040 61 T CA 1.940 64.067 62.100 0.045 0.000 1.141 61 T CB -0.719 68.161 68.868 0.019 0.000 0.868 61 T HN 0.867 nan 8.240 nan 0.000 0.444 62 T N -1.831 112.775 114.554 0.087 0.000 3.037 62 T HA 0.425 4.776 4.350 0.001 0.000 0.251 62 T C 1.894 176.668 174.700 0.124 0.000 1.079 62 T CA 0.838 62.993 62.100 0.091 0.000 1.067 62 T CB 0.095 69.011 68.868 0.080 0.000 0.948 62 T HN 0.495 nan 8.240 nan 0.000 0.496 63 G N 1.758 110.673 108.800 0.192 0.000 2.179 63 G HA2 -0.285 3.676 3.960 0.001 0.000 0.260 63 G HA3 -0.285 3.676 3.960 0.001 0.000 0.260 63 G C -0.055 174.973 174.900 0.214 0.000 0.977 63 G CA 0.039 45.273 45.100 0.225 0.000 0.641 63 G HN 0.684 nan 8.290 nan 0.000 0.533 64 N N -0.114 118.705 118.700 0.197 0.000 2.492 64 N HA 0.406 5.147 4.740 0.001 0.000 0.262 64 N C -0.036 175.628 175.510 0.256 0.000 1.202 64 N CA 0.441 53.598 53.050 0.178 0.000 0.926 64 N CB 2.055 40.624 38.487 0.136 0.000 1.078 64 N HN 0.378 nan 8.380 nan 0.000 0.454 65 V N 1.589 121.637 119.914 0.222 0.000 2.667 65 V HA 0.760 4.880 4.120 0.001 0.000 0.308 65 V C -0.238 176.019 176.094 0.272 0.000 1.048 65 V CA -0.578 61.896 62.300 0.289 0.000 0.928 65 V CB 1.369 33.331 31.823 0.231 0.000 1.004 65 V HN 0.736 nan 8.190 nan 0.000 0.444 66 A N 4.391 127.409 122.820 0.331 0.000 2.304 66 A HA 0.772 5.093 4.320 0.001 0.000 0.271 66 A C 0.286 178.107 177.584 0.395 0.000 1.091 66 A CA -0.220 52.005 52.037 0.315 0.000 0.812 66 A CB 0.615 19.805 19.000 0.317 0.000 1.056 66 A HN 1.050 nan 8.150 nan 0.000 0.489 67 S N -0.366 115.501 115.700 0.278 0.000 2.537 67 S HA 0.828 5.298 4.470 0.001 0.000 0.301 67 S C -0.854 173.888 174.600 0.236 0.000 1.092 67 S CA -0.275 58.039 58.200 0.190 0.000 1.048 67 S CB 0.939 64.152 63.200 0.020 0.000 1.053 67 S HN 0.910 nan 8.310 nan 0.000 0.501 68 F N -0.385 119.609 119.950 0.074 0.000 2.693 68 F HA 0.781 5.308 4.527 0.000 0.000 0.309 68 F C -1.042 174.658 175.800 -0.167 0.000 1.129 68 F CA -0.924 56.998 58.000 -0.130 0.000 0.948 68 F CB 1.296 40.179 39.000 -0.195 0.000 1.315 68 F HN 0.532 nan 8.300 nan 0.000 0.447 69 E N 0.803 120.942 120.200 -0.100 0.000 2.292 69 E HA 0.558 4.909 4.350 0.001 0.000 0.272 69 E C -1.907 174.606 176.600 -0.144 0.000 0.881 69 E CA -0.680 55.640 56.400 -0.134 0.000 0.754 69 E CB 2.458 32.059 29.700 -0.165 0.000 1.201 69 E HN 0.914 nan 8.360 nan 0.000 0.425 70 T N 3.110 117.661 114.554 -0.004 0.000 2.952 70 T HA 0.579 4.930 4.350 0.001 0.000 0.305 70 T C -1.404 173.378 174.700 0.137 0.000 1.064 70 T CA -0.566 61.602 62.100 0.114 0.000 1.008 70 T CB 0.905 69.974 68.868 0.336 0.000 1.078 70 T HN 0.467 nan 8.240 nan 0.000 0.459 71 R N 2.639 123.275 120.500 0.227 0.000 2.686 71 R HA 0.834 5.174 4.340 0.001 0.000 0.286 71 R C -1.205 175.357 176.300 0.437 0.000 0.969 71 R CA -0.717 55.462 56.100 0.131 0.000 0.898 71 R CB 1.659 31.981 30.300 0.037 0.000 1.183 71 R HN 0.645 nan 8.270 nan 0.000 0.456 72 F N -2.130 117.984 119.950 0.273 0.000 2.713 72 F HA 0.661 5.189 4.527 0.000 0.000 0.311 72 F C -1.218 174.674 175.800 0.153 0.000 1.141 72 F CA -1.001 57.194 58.000 0.326 0.000 0.939 72 F CB 1.689 40.964 39.000 0.459 0.000 1.325 72 F HN 0.232 nan 8.300 nan 0.000 0.453 73 S N 1.508 117.425 115.700 0.363 0.000 2.513 73 S HA 0.833 5.303 4.470 0.001 0.000 0.299 73 S C -1.268 173.476 174.600 0.240 0.000 1.087 73 S CA -0.616 57.656 58.200 0.119 0.000 1.012 73 S CB 1.553 64.778 63.200 0.042 0.000 1.044 73 S HN 0.747 nan 8.310 nan 0.000 0.485 74 F N -0.360 119.631 119.950 0.069 0.000 2.650 74 F HA 0.910 5.437 4.527 0.001 0.000 0.320 74 F C -0.519 175.295 175.800 0.024 0.000 1.091 74 F CA -1.074 56.944 58.000 0.031 0.000 0.962 74 F CB 1.318 40.321 39.000 0.006 0.000 1.363 74 F HN 0.451 nan 8.300 nan 0.000 0.482 75 S N 1.104 117.041 115.700 0.395 0.000 2.575 75 S HA 0.777 5.247 4.470 0.001 0.000 0.278 75 S C -1.579 173.198 174.600 0.295 0.000 1.139 75 S CA -0.554 57.798 58.200 0.255 0.000 0.954 75 S CB 0.934 64.195 63.200 0.102 0.000 1.054 75 S HN 0.674 nan 8.310 nan 0.000 0.483 76 I N 4.154 124.888 120.570 0.273 0.000 2.439 76 I HA 0.475 4.645 4.170 0.001 0.000 0.283 76 I C -0.039 176.109 176.117 0.051 0.000 1.023 76 I CA -0.540 60.839 61.300 0.131 0.000 1.100 76 I CB 1.701 39.831 38.000 0.217 0.000 1.238 76 I HN 0.466 nan 8.210 nan 0.000 0.445 77 R N 5.641 126.119 120.500 -0.036 0.000 2.338 77 R HA 0.436 4.776 4.340 0.001 0.000 0.317 77 R C -0.819 175.417 176.300 -0.106 0.000 0.968 77 R CA -0.497 55.567 56.100 -0.060 0.000 0.849 77 R CB 1.128 31.383 30.300 -0.075 0.000 1.128 77 R HN 0.565 nan 8.270 nan 0.000 0.448 78 Q N 5.361 125.107 119.800 -0.089 0.000 2.563 78 Q HA 0.213 4.554 4.340 0.001 0.000 0.232 78 Q C -1.914 173.975 176.000 -0.185 0.000 1.106 78 Q CA -1.842 53.898 55.803 -0.104 0.000 0.913 78 Q CB 1.896 30.626 28.738 -0.015 0.000 1.175 78 Q HN 0.510 nan 8.270 nan 0.000 0.540 79 P HA -0.097 nan 4.420 nan 0.000 0.219 79 P C -0.478 176.534 177.300 -0.479 0.000 1.150 79 P CA 0.969 63.725 63.100 -0.573 0.000 0.814 79 P CB 0.331 31.417 31.700 -1.024 0.000 0.787 80 F N 0.143 120.097 119.950 0.007 0.000 2.319 80 F HA 0.329 4.856 4.527 0.001 0.000 0.356 80 F C -1.247 174.562 175.800 0.014 0.000 1.100 80 F CA -3.259 54.742 58.000 0.002 0.000 1.220 80 F CB -0.023 38.974 39.000 -0.006 0.000 1.506 80 F HN -0.059 nan 8.300 nan 0.000 0.512 81 P HA -0.215 nan 4.420 nan 0.000 0.216 81 P C 0.628 177.987 177.300 0.099 0.000 1.154 81 P CA 1.556 64.712 63.100 0.093 0.000 0.865 81 P CB 0.141 31.876 31.700 0.059 0.000 0.789 82 R N 0.423 120.974 120.500 0.085 0.000 2.732 82 R HA 0.432 4.772 4.340 0.001 0.000 0.278 82 R C -1.930 174.360 176.300 -0.016 0.000 0.976 82 R CA -1.664 54.452 56.100 0.026 0.000 0.963 82 R CB -0.876 29.423 30.300 -0.002 0.000 1.150 82 R HN 0.116 nan 8.270 nan 0.000 0.478 83 P HA -0.022 nan 4.420 nan 0.000 0.224 83 P C -0.525 176.707 177.300 -0.114 0.000 1.157 83 P CA 1.146 64.115 63.100 -0.218 0.000 0.799 83 P CB 0.099 31.537 31.700 -0.437 0.000 0.809 84 H N -3.395 115.763 119.070 0.146 0.000 3.159 84 H HA 0.406 4.962 4.556 0.001 0.000 0.313 84 H C -3.351 172.121 175.328 0.240 0.000 1.071 84 H CA -2.186 53.983 56.048 0.201 0.000 1.451 84 H CB 0.337 30.274 29.762 0.292 0.000 2.075 84 H HN -0.197 nan 8.280 nan 0.000 0.443 85 P HA 0.441 nan 4.420 nan 0.000 0.273 85 P C -0.721 176.767 177.300 0.314 0.000 1.250 85 P CA 0.077 63.351 63.100 0.290 0.000 0.793 85 P CB 0.841 32.658 31.700 0.196 0.000 1.011 86 A N 0.559 123.522 122.820 0.238 0.000 2.590 86 A HA 0.401 4.721 4.320 0.001 0.000 0.294 86 A C -0.693 177.035 177.584 0.239 0.000 1.046 86 A CA -0.315 51.830 52.037 0.180 0.000 0.684 86 A CB 0.409 19.332 19.000 -0.128 0.000 1.279 86 A HN 0.422 nan 8.150 nan 0.000 0.415 87 D N -0.457 120.090 120.400 0.244 0.000 2.454 87 D HA 0.457 5.097 4.640 0.001 0.000 0.219 87 D C 0.759 177.294 176.300 0.391 0.000 1.081 87 D CA 1.521 55.642 54.000 0.202 0.000 0.867 87 D CB 1.002 41.803 40.800 0.001 0.000 1.054 87 D HN 1.502 nan 8.370 nan 0.000 0.500 88 G N -0.037 108.993 108.800 0.384 0.000 2.347 88 G HA2 0.283 4.243 3.960 0.001 0.000 0.341 88 G HA3 0.283 4.243 3.960 0.001 0.000 0.341 88 G C -1.836 173.016 174.900 -0.081 0.000 1.287 88 G CA -0.595 44.699 45.100 0.323 0.000 0.984 88 G HN 0.325 nan 8.290 nan 0.000 0.526 89 L N -1.948 119.196 121.223 -0.132 0.000 2.359 89 L HA 1.022 5.363 4.340 0.001 0.000 0.256 89 L C 0.078 176.798 176.870 -0.250 0.000 1.026 89 L CA -1.102 53.590 54.840 -0.247 0.000 0.828 89 L CB 1.948 43.900 42.059 -0.179 0.000 1.406 89 L HN 2.040 nan 8.230 nan 0.000 0.413 90 V N -1.329 118.477 119.914 -0.179 0.000 3.114 90 V HA 0.699 4.819 4.120 0.001 0.000 0.308 90 V C -1.345 174.844 176.094 0.158 0.000 1.168 90 V CA -0.599 61.665 62.300 -0.061 0.000 1.015 90 V CB 1.826 33.469 31.823 -0.299 0.000 1.050 90 V HN 0.996 nan 8.190 nan 0.000 0.433 91 F N 5.467 125.487 119.950 0.117 0.000 2.436 91 F HA 0.927 5.455 4.527 0.001 0.000 0.340 91 F C -0.927 174.956 175.800 0.138 0.000 1.113 91 F CA -1.271 56.700 58.000 -0.049 0.000 1.022 91 F CB 1.581 40.578 39.000 -0.005 0.000 1.128 91 F HN 0.795 nan 8.300 nan 0.000 0.466 92 F N 5.016 124.337 119.950 -1.048 0.000 2.664 92 F HA 0.830 5.358 4.527 0.001 0.000 0.317 92 F C -2.034 173.356 175.800 -0.684 0.000 1.108 92 F CA -2.127 55.503 58.000 -0.617 0.000 0.957 92 F CB 1.140 39.944 39.000 -0.327 0.000 1.365 92 F HN 0.296 nan 8.300 nan 0.000 0.475 93 I N 1.946 122.332 120.570 -0.307 0.000 2.499 93 I HA 0.803 4.974 4.170 0.001 0.000 0.288 93 I C -0.557 175.585 176.117 0.041 0.000 1.048 93 I CA -0.895 60.225 61.300 -0.300 0.000 1.062 93 I CB 1.549 39.476 38.000 -0.121 0.000 1.238 93 I HN 1.052 nan 8.210 nan 0.000 0.426 94 A N 6.860 129.659 122.820 -0.034 0.000 2.583 94 A HA 0.927 5.248 4.320 0.001 0.000 0.289 94 A C -2.984 174.596 177.584 -0.006 0.000 1.151 94 A CA -1.657 50.460 52.037 0.134 0.000 0.695 94 A CB 1.611 20.775 19.000 0.274 0.000 1.290 94 A HN 0.374 nan 8.150 nan 0.000 0.419 95 P HA 0.272 nan 4.420 nan 0.000 0.270 95 P C -2.511 174.721 177.300 -0.112 0.000 1.223 95 P CA -0.749 62.325 63.100 -0.043 0.000 0.785 95 P CB -0.081 31.605 31.700 -0.022 0.000 0.923 96 P HA 0.026 nan 4.420 nan 0.000 0.274 96 P C -0.516 176.716 177.300 -0.113 0.000 1.237 96 P CA 0.112 63.150 63.100 -0.104 0.000 0.793 96 P CB 0.193 31.844 31.700 -0.082 0.000 0.977 97 N N -1.865 116.769 118.700 -0.110 0.000 2.727 97 N HA -0.110 4.630 4.740 0.001 0.000 0.251 97 N C 0.044 175.479 175.510 -0.126 0.000 1.040 97 N CA 1.157 54.147 53.050 -0.099 0.000 0.712 97 N CB -2.363 36.078 38.487 -0.075 0.000 0.912 97 N HN 0.674 nan 8.380 nan 0.000 0.545 98 T N -2.885 111.561 114.554 -0.180 0.000 2.944 98 T HA 0.535 4.886 4.350 0.001 0.000 0.284 98 T C 0.156 174.780 174.700 -0.127 0.000 1.010 98 T CA -0.825 61.117 62.100 -0.263 0.000 1.025 98 T CB 2.515 70.954 68.868 -0.716 0.000 1.079 98 T HN 0.049 nan 8.240 nan 0.000 0.516 99 Q N 0.960 120.732 119.800 -0.047 0.000 2.215 99 Q HA 0.357 4.697 4.340 0.001 0.000 0.256 99 Q C -0.149 175.871 176.000 0.035 0.000 0.972 99 Q CA -0.662 55.140 55.803 -0.002 0.000 0.889 99 Q CB 1.459 30.201 28.738 0.006 0.000 1.281 99 Q HN 0.782 nan 8.270 nan 0.000 0.456 100 T N 1.416 115.969 114.554 -0.002 0.000 2.908 100 T HA 0.157 4.507 4.350 0.001 0.000 0.301 100 T C 0.648 175.334 174.700 -0.025 0.000 1.019 100 T CA 0.338 62.425 62.100 -0.022 0.000 1.152 100 T CB 0.354 69.199 68.868 -0.039 0.000 0.966 100 T HN 0.657 nan 8.240 nan 0.000 0.540 101 G N 2.016 110.785 108.800 -0.051 0.000 2.504 101 G HA2 0.294 4.254 3.960 0.001 0.000 0.257 101 G HA3 0.294 4.254 3.960 0.001 0.000 0.257 101 G C -0.089 174.746 174.900 -0.109 0.000 1.451 101 G CA -0.580 44.449 45.100 -0.118 0.000 1.059 101 G HN 0.598 nan 8.290 nan 0.000 0.550 102 E N -0.084 120.035 120.200 -0.136 0.000 2.383 102 E HA 0.282 4.633 4.350 0.001 0.000 0.264 102 E C 0.903 177.529 176.600 0.043 0.000 1.050 102 E CA 0.091 56.461 56.400 -0.051 0.000 0.896 102 E CB 1.302 30.962 29.700 -0.066 0.000 0.982 102 E HN 0.430 nan 8.360 nan 0.000 0.424 103 G N 1.338 110.147 108.800 0.016 0.000 2.580 103 G HA2 0.382 4.342 3.960 0.001 0.000 0.225 103 G HA3 0.382 4.342 3.960 0.001 0.000 0.225 103 G C 0.606 175.489 174.900 -0.028 0.000 1.521 103 G CA 0.265 45.355 45.100 -0.017 0.000 1.068 103 G HN 0.718 nan 8.290 nan 0.000 0.564 104 G N -0.838 107.894 108.800 -0.114 0.000 2.594 104 G HA2 0.038 3.999 3.960 0.001 0.000 0.297 104 G HA3 0.038 3.999 3.960 0.001 0.000 0.297 104 G C 1.454 176.154 174.900 -0.333 0.000 1.273 104 G CA 0.965 45.941 45.100 -0.205 0.000 0.974 104 G HN 1.773 nan 8.290 nan 0.000 0.552 105 G N -1.452 107.101 108.800 -0.413 0.000 2.586 105 G HA2 0.090 4.050 3.960 0.001 0.000 0.215 105 G HA3 0.090 4.050 3.960 0.001 0.000 0.215 105 G C 1.197 175.608 174.900 -0.815 0.000 1.128 105 G CA 1.722 46.497 45.100 -0.542 0.000 0.774 105 G HN 0.597 nan 8.290 nan 0.000 0.543 106 Y N -1.336 118.755 120.300 -0.349 0.000 2.466 106 Y HA 0.311 4.862 4.550 0.001 0.000 0.272 106 Y C 1.129 176.892 175.900 -0.228 0.000 1.169 106 Y CA -1.506 56.443 58.100 -0.251 0.000 1.285 106 Y CB -0.149 38.295 38.460 -0.028 0.000 1.078 106 Y HN 0.157 nan 8.280 nan 0.000 0.523 107 F N -0.922 119.052 119.950 0.040 0.000 2.945 107 F HA -0.320 4.208 4.527 0.001 0.000 0.334 107 F C 1.723 177.437 175.800 -0.143 0.000 0.683 107 F CA 1.078 59.030 58.000 -0.081 0.000 1.044 107 F CB -1.768 37.163 39.000 -0.116 0.000 1.478 107 F HN 0.152 nan 8.300 nan 0.000 0.324 108 G N 0.236 109.049 108.800 0.022 0.000 2.141 108 G HA2 -0.303 3.658 3.960 0.001 0.000 0.242 108 G HA3 -0.303 3.658 3.960 0.001 0.000 0.242 108 G C 0.712 175.508 174.900 -0.173 0.000 0.982 108 G CA 0.424 45.483 45.100 -0.068 0.000 0.662 108 G HN 1.094 nan 8.290 nan 0.000 0.527 109 I N -3.913 116.521 120.570 -0.228 0.000 4.181 109 I HA 0.566 4.736 4.170 0.001 0.000 0.331 109 I C 0.564 176.451 176.117 -0.384 0.000 1.312 109 I CA -0.560 60.476 61.300 -0.440 0.000 1.146 109 I CB 0.455 37.925 38.000 -0.885 0.000 1.074 109 I HN 0.051 nan 8.210 nan 0.000 0.402 110 Y N 3.220 123.307 120.300 -0.356 0.000 2.352 110 Y HA 0.585 5.135 4.550 0.001 0.000 0.339 110 Y C -0.876 174.772 175.900 -0.420 0.000 0.992 110 Y CA -1.591 56.294 58.100 -0.357 0.000 1.100 110 Y CB 1.180 39.523 38.460 -0.195 0.000 1.192 110 Y HN 0.159 nan 8.280 nan 0.000 0.458 111 N N 8.043 126.031 118.700 -1.188 0.000 2.576 111 N HA 0.379 5.120 4.740 0.001 0.000 0.269 111 N C -2.449 172.425 175.510 -1.061 0.000 1.058 111 N CA -2.364 50.144 53.050 -0.904 0.000 0.860 111 N CB 1.847 40.031 38.487 -0.506 0.000 1.249 111 N HN 0.328 nan 8.380 nan 0.000 0.525 112 P HA -0.104 nan 4.420 nan 0.000 0.225 112 P C 1.460 178.557 177.300 -0.339 0.000 1.148 112 P CA 0.904 63.635 63.100 -0.615 0.000 0.779 112 P CB 0.160 31.645 31.700 -0.358 0.000 0.780 113 L N -1.503 119.534 121.223 -0.310 0.000 2.313 113 L HA 0.470 4.810 4.340 0.001 0.000 0.214 113 L C 1.788 178.564 176.870 -0.157 0.000 1.119 113 L CA 1.900 56.628 54.840 -0.188 0.000 0.809 113 L CB -1.651 nan 42.059 nan 0.000 0.933 113 L HN 0.282 nan 8.230 nan 0.000 0.449 114 S N -0.213 115.366 115.700 -0.202 0.000 2.787 114 S HA 0.562 5.033 4.470 0.001 0.000 0.140 114 S C -2.660 171.838 174.600 -0.171 0.000 1.240 114 S CA -0.738 57.387 58.200 -0.126 0.000 1.163 114 S CB -0.243 nan 63.200 nan 0.000 1.652 114 S HN 0.202 nan 8.310 nan 0.000 0.443 115 P HA 0.352 nan 4.420 nan 0.000 0.264 115 P C -0.742 176.513 177.300 -0.075 0.000 1.193 115 P CA 0.355 63.299 63.100 -0.260 0.000 0.763 115 P CB -0.099 31.529 31.700 -0.119 0.000 0.810 116 Y N 2.856 123.203 120.300 0.078 0.000 2.485 116 Y HA 0.715 5.265 4.550 0.001 0.000 0.345 116 Y C -2.632 173.384 175.900 0.193 0.000 0.998 116 Y CA -3.989 54.176 58.100 0.109 0.000 1.059 116 Y CB -0.137 38.380 38.460 0.094 0.000 1.234 116 Y HN 0.248 nan 8.280 nan 0.000 0.461 117 P HA 0.272 nan 4.420 nan 0.000 0.269 117 P C -1.061 176.475 177.300 0.395 0.000 1.215 117 P CA 0.337 63.560 63.100 0.205 0.000 0.780 117 P CB 0.808 32.586 31.700 0.130 0.000 0.898 118 F N -1.266 118.805 119.950 0.202 0.000 2.746 118 F HA 0.532 5.059 4.527 0.001 0.000 0.311 118 F C -2.213 173.678 175.800 0.152 0.000 1.135 118 F CA -1.328 56.803 58.000 0.218 0.000 0.954 118 F CB 0.444 39.641 39.000 0.329 0.000 1.276 118 F HN 0.067 nan 8.300 nan 0.000 0.440 119 V N 2.212 122.374 119.914 0.413 0.000 2.540 119 V HA 0.960 5.081 4.120 0.001 0.000 0.302 119 V C -0.314 176.044 176.094 0.440 0.000 1.035 119 V CA -0.143 62.339 62.300 0.303 0.000 0.873 119 V CB 1.105 33.039 31.823 0.186 0.000 0.992 119 V HN 1.348 nan 8.190 nan 0.000 0.428 120 A N 4.032 127.111 122.820 0.432 0.000 2.539 120 A HA 0.910 5.231 4.320 0.001 0.000 0.296 120 A C -1.381 176.369 177.584 0.276 0.000 1.073 120 A CA -0.585 51.665 52.037 0.355 0.000 0.700 120 A CB 2.200 21.391 19.000 0.319 0.000 1.296 120 A HN 0.662 nan 8.150 nan 0.000 0.405 121 V N 2.140 122.217 119.914 0.273 0.000 2.378 121 V HA 0.482 4.603 4.120 0.001 0.000 0.288 121 V C -0.101 175.983 176.094 -0.016 0.000 1.016 121 V CA -0.391 62.007 62.300 0.162 0.000 0.840 121 V CB 0.954 32.958 31.823 0.301 0.000 0.994 121 V HN 1.025 nan 8.190 nan 0.000 0.431 122 E N 3.817 123.903 120.200 -0.191 0.000 2.212 122 E HA 0.710 5.060 4.350 0.001 0.000 0.270 122 E C -1.589 174.701 176.600 -0.517 0.000 0.956 122 E CA -0.789 55.415 56.400 -0.327 0.000 0.825 122 E CB 1.945 31.477 29.700 -0.280 0.000 1.167 122 E HN 0.406 nan 8.360 nan 0.000 0.400 123 F N 1.388 121.304 119.950 -0.056 0.000 2.564 123 F HA 0.221 4.748 4.527 0.001 0.000 0.368 123 F C -0.408 175.427 175.800 0.058 0.000 1.127 123 F CA -0.943 57.136 58.000 0.132 0.000 1.170 123 F CB 1.188 40.217 39.000 0.049 0.000 1.397 123 F HN 0.449 nan 8.300 nan 0.000 0.493 124 D N 1.308 121.749 120.400 0.068 0.000 2.312 124 D HA 0.164 4.804 4.640 0.001 0.000 0.252 124 D C 1.010 177.262 176.300 -0.080 0.000 1.150 124 D CA 0.181 54.202 54.000 0.035 0.000 0.870 124 D CB 1.540 42.279 40.800 -0.103 0.000 1.153 124 D HN 0.546 nan 8.370 nan 0.000 0.457 125 T N 0.709 115.332 114.554 0.114 0.000 2.985 125 T HA 0.181 4.531 4.350 0.001 0.000 0.254 125 T C 0.427 175.194 174.700 0.113 0.000 1.021 125 T CA -0.403 61.750 62.100 0.088 0.000 0.957 125 T CB -0.003 68.985 68.868 0.200 0.000 1.047 125 T HN 0.233 nan 8.240 nan 0.000 0.511 126 F N 2.314 122.245 119.950 -0.032 0.000 2.482 126 F HA 0.608 5.136 4.527 0.001 0.000 0.331 126 F C -0.028 175.690 175.800 -0.137 0.000 1.115 126 F CA -1.799 56.145 58.000 -0.094 0.000 0.955 126 F CB 1.726 40.649 39.000 -0.128 0.000 1.136 126 F HN -0.158 nan 8.300 nan 0.000 0.452 127 R N 5.096 125.046 120.500 -0.915 0.000 2.248 127 R HA 0.271 4.611 4.340 0.001 0.000 0.337 127 R C -0.749 175.086 176.300 -0.775 0.000 1.106 127 R CA -0.180 55.533 56.100 -0.645 0.000 0.959 127 R CB -0.263 29.751 30.300 -0.477 0.000 1.075 127 R HN 0.766 nan 8.270 nan 0.000 0.480 128 N N 0.229 118.569 118.700 -0.600 0.000 2.379 128 N HA 0.020 4.760 4.740 0.001 0.000 0.260 128 N C 1.225 176.260 175.510 -0.791 0.000 1.254 128 N CA 0.100 52.641 53.050 -0.848 0.000 0.958 128 N CB 0.851 38.311 38.487 -1.710 0.000 1.208 128 N HN 0.537 nan 8.380 nan 0.000 0.532 129 T N -2.689 111.421 114.554 -0.741 0.000 2.849 129 T HA -0.174 4.177 4.350 0.001 0.000 0.270 129 T C 1.155 175.742 174.700 -0.188 0.000 1.066 129 T CA 1.267 63.159 62.100 -0.347 0.000 1.130 129 T CB -0.464 68.303 68.868 -0.168 0.000 0.864 129 T HN 0.787 nan 8.240 nan 0.000 0.481 130 W N 1.036 122.317 121.300 -0.033 0.000 3.353 130 W HA 0.546 5.207 4.660 0.001 0.000 0.304 130 W C -0.572 175.936 176.519 -0.020 0.000 1.273 130 W CA -1.475 55.855 57.345 -0.025 0.000 1.773 130 W CB -0.180 29.266 29.460 -0.024 0.000 1.095 130 W HN -0.064 nan 8.180 nan 0.000 0.676 131 D N 2.425 122.789 120.400 -0.060 0.000 2.217 131 D HA 0.290 4.931 4.640 0.001 0.000 0.248 131 D C -1.998 174.290 176.300 -0.020 0.000 1.008 131 D CA -1.335 52.694 54.000 0.048 0.000 0.914 131 D CB 2.165 43.006 40.800 0.069 0.000 1.182 131 D HN -0.167 nan 8.370 nan 0.000 0.451 132 P HA 0.192 nan 4.420 nan 0.000 0.297 132 P C -0.684 176.619 177.300 0.005 0.000 1.307 132 P CA -0.551 62.506 63.100 -0.072 0.000 0.773 132 P CB 0.846 32.451 31.700 -0.159 0.000 1.265 133 Q N -0.252 119.551 119.800 0.004 0.000 2.414 133 Q HA 0.199 4.539 4.340 0.001 0.000 0.288 133 Q C 0.234 176.309 176.000 0.125 0.000 1.086 133 Q CA 0.798 56.613 55.803 0.021 0.000 0.943 133 Q CB -0.648 28.091 28.738 0.003 0.000 1.282 133 Q HN 0.345 nan 8.270 nan 0.000 0.438 134 I N -1.959 118.619 120.570 0.014 0.000 2.910 134 I HA 0.723 4.893 4.170 0.001 0.000 0.310 134 I C -2.463 173.554 176.117 -0.167 0.000 1.043 134 I CA -2.842 58.410 61.300 -0.080 0.000 1.053 134 I CB 0.665 38.565 38.000 -0.167 0.000 1.242 134 I HN 0.376 nan 8.210 nan 0.000 0.452 135 P HA 0.402 nan 4.420 nan 0.000 0.276 135 P C -1.309 175.621 177.300 -0.616 0.000 1.252 135 P CA -0.062 62.677 63.100 -0.601 0.000 0.802 135 P CB 0.402 31.517 31.700 -0.974 0.000 1.035 136 H N -1.357 117.497 119.070 -0.360 0.000 3.042 136 H HA 0.518 5.074 4.556 0.001 0.000 0.346 136 H C -1.308 174.140 175.328 0.201 0.000 1.294 136 H CA -0.947 55.062 56.048 -0.065 0.000 1.141 136 H CB 0.558 30.314 29.762 -0.009 0.000 1.872 136 H HN 0.141 nan 8.280 nan 0.000 0.541 137 I N 1.121 121.956 120.570 0.442 0.000 2.437 137 I HA 0.565 4.736 4.170 0.001 0.000 0.298 137 I C 0.507 176.733 176.117 0.181 0.000 0.984 137 I CA -0.477 60.925 61.300 0.171 0.000 1.214 137 I CB 1.890 39.940 38.000 0.082 0.000 1.365 137 I HN 0.765 nan 8.210 nan 0.000 0.469 138 G N 5.616 114.464 108.800 0.080 0.000 2.659 138 G HA2 0.704 4.664 3.960 0.001 0.000 0.296 138 G HA3 0.704 4.664 3.960 0.001 0.000 0.296 138 G C -1.224 173.719 174.900 0.072 0.000 1.369 138 G CA -0.527 44.643 45.100 0.116 0.000 0.937 138 G HN 0.452 nan 8.290 nan 0.000 0.485 139 I N 1.926 122.550 120.570 0.090 0.000 2.330 139 I HA 0.266 4.436 4.170 0.001 0.000 0.289 139 I C -0.992 175.194 176.117 0.114 0.000 1.001 139 I CA -0.747 60.619 61.300 0.109 0.000 1.193 139 I CB 1.699 39.763 38.000 0.107 0.000 1.345 139 I HN 0.263 nan 8.210 nan 0.000 0.461 140 D N 6.830 127.324 120.400 0.156 0.000 2.278 140 D HA 0.416 5.057 4.640 0.001 0.000 0.245 140 D C -0.565 175.791 176.300 0.092 0.000 1.052 140 D CA -0.262 53.832 54.000 0.157 0.000 0.834 140 D CB 2.853 43.838 40.800 0.308 0.000 1.194 140 D HN 0.038 nan 8.370 nan 0.000 0.481 141 V N 3.347 123.221 119.914 -0.068 0.000 2.380 141 V HA 0.215 4.335 4.120 0.001 0.000 0.286 141 V C 0.480 176.318 176.094 -0.426 0.000 1.015 141 V CA -0.844 61.337 62.300 -0.198 0.000 0.834 141 V CB 0.973 32.740 31.823 -0.092 0.000 1.009 141 V HN 0.544 nan 8.190 nan 0.000 0.428 142 N N 1.603 119.750 118.700 -0.921 0.000 2.857 142 N HA -0.190 4.551 4.740 0.001 0.000 0.242 142 N C 0.209 175.291 175.510 -0.713 0.000 0.983 142 N CA 1.827 54.303 53.050 -0.955 0.000 0.934 142 N CB -0.549 37.699 38.487 -0.397 0.000 1.115 142 N HN 0.902 nan 8.380 nan 0.000 0.593 143 S N -1.703 113.671 115.700 -0.543 0.000 2.596 143 S HA 0.497 4.967 4.470 0.001 0.000 0.270 143 S C -0.028 174.551 174.600 -0.036 0.000 1.155 143 S CA -0.217 57.809 58.200 -0.291 0.000 0.827 143 S CB 1.862 64.876 63.200 -0.309 0.000 1.130 143 S HN -0.098 nan 8.310 nan 0.000 0.467 144 V N 2.572 122.393 119.914 -0.155 0.000 3.633 144 V HA 0.454 4.574 4.120 0.001 0.000 0.283 144 V C -0.097 175.905 176.094 -0.153 0.000 1.305 144 V CA 0.158 62.441 62.300 -0.028 0.000 1.153 144 V CB -0.662 31.114 31.823 -0.078 0.000 0.950 144 V HN 0.672 nan 8.190 nan 0.000 0.432 145 I N 1.590 122.018 120.570 -0.235 0.000 2.268 145 I HA 0.203 4.374 4.170 0.001 0.000 0.290 145 I C 0.679 176.781 176.117 -0.025 0.000 1.125 145 I CA -0.061 61.155 61.300 -0.139 0.000 1.236 145 I CB 0.412 38.309 38.000 -0.172 0.000 1.469 145 I HN 0.146 nan 8.210 nan 0.000 0.512 146 S N 2.862 118.595 115.700 0.054 0.000 2.561 146 S HA -0.080 4.390 4.470 0.001 0.000 0.294 146 S C 1.664 176.280 174.600 0.025 0.000 1.294 146 S CA 0.275 58.510 58.200 0.059 0.000 1.055 146 S CB 0.728 63.978 63.200 0.084 0.000 0.819 146 S HN 0.797 nan 8.310 nan 0.000 0.503 147 T N -0.478 114.091 114.554 0.026 0.000 2.942 147 T HA 0.131 4.482 4.350 0.001 0.000 0.265 147 T C 0.394 175.108 174.700 0.022 0.000 1.062 147 T CA 0.626 62.736 62.100 0.016 0.000 1.139 147 T CB -0.012 68.868 68.868 0.020 0.000 0.883 147 T HN 0.374 nan 8.240 nan 0.000 0.468 148 K N 0.016 120.436 120.400 0.034 0.000 2.502 148 K HA 0.698 5.019 4.320 0.001 0.000 0.257 148 K C -1.423 175.196 176.600 0.032 0.000 0.938 148 K CA -0.408 55.899 56.287 0.033 0.000 0.819 148 K CB 2.621 35.151 32.500 0.049 0.000 1.333 148 K HN 0.065 nan 8.250 nan 0.000 0.434 149 T N 0.816 115.379 114.554 0.015 0.000 2.916 149 T HA 0.635 4.985 4.350 0.001 0.000 0.305 149 T C -1.844 172.882 174.700 0.042 0.000 1.119 149 T CA -0.629 61.469 62.100 -0.003 0.000 1.008 149 T CB 1.675 70.450 68.868 -0.155 0.000 1.129 149 T HN 0.291 nan 8.240 nan 0.000 0.480 150 V N 4.700 124.678 119.914 0.107 0.000 2.777 150 V HA 0.726 4.846 4.120 0.001 0.000 0.306 150 V C -2.655 173.567 176.094 0.214 0.000 1.112 150 V CA -2.356 60.039 62.300 0.158 0.000 0.917 150 V CB 2.640 34.583 31.823 0.199 0.000 1.018 150 V HN 0.683 nan 8.190 nan 0.000 0.426 151 P HA 0.453 nan 4.420 nan 0.000 0.277 151 P C -1.434 175.957 177.300 0.151 0.000 1.240 151 P CA -0.052 63.132 63.100 0.139 0.000 0.798 151 P CB 1.203 32.966 31.700 0.106 0.000 0.979 152 F N -1.998 117.899 119.950 -0.090 0.000 2.668 152 F HA 0.607 5.135 4.527 0.001 0.000 0.309 152 F C -1.354 174.371 175.800 -0.126 0.000 1.117 152 F CA -0.990 56.710 58.000 -0.500 0.000 0.951 152 F CB 0.741 39.178 39.000 -0.938 0.000 1.323 152 F HN 0.046 nan 8.300 nan 0.000 0.451 153 T N 4.017 118.771 114.554 0.334 0.000 2.758 153 T HA 0.510 4.860 4.350 0.001 0.000 0.285 153 T C -0.621 174.283 174.700 0.341 0.000 0.981 153 T CA -0.356 61.904 62.100 0.266 0.000 0.965 153 T CB 1.085 70.090 68.868 0.227 0.000 0.927 153 T HN 0.749 nan 8.240 nan 0.000 0.448 154 L N 3.065 124.427 121.223 0.232 0.000 2.417 154 L HA 0.386 4.727 4.340 0.001 0.000 0.268 154 L C 0.121 176.757 176.870 -0.389 0.000 1.158 154 L CA -0.111 54.769 54.840 0.066 0.000 0.819 154 L CB 0.702 42.937 42.059 0.294 0.000 1.112 154 L HN 0.519 nan 8.230 nan 0.000 0.458 155 D N 2.915 122.820 120.400 -0.825 0.000 2.485 155 D HA 0.105 4.745 4.640 0.001 0.000 0.221 155 D C -0.358 175.818 176.300 -0.207 0.000 1.112 155 D CA -0.310 53.369 54.000 -0.536 0.000 0.911 155 D CB -0.089 40.316 40.800 -0.658 0.000 1.019 155 D HN 0.430 nan 8.370 nan 0.000 0.516 156 N N 2.841 121.475 118.700 -0.110 0.000 2.374 156 N HA 0.066 4.806 4.740 0.001 0.000 0.269 156 N C 1.395 176.884 175.510 -0.035 0.000 1.310 156 N CA 1.589 54.614 53.050 -0.041 0.000 0.877 156 N CB 0.326 38.791 38.487 -0.036 0.000 1.096 156 N HN 0.723 nan 8.380 nan 0.000 0.484 157 G N 1.774 110.569 108.800 -0.007 0.000 2.212 157 G HA2 -0.233 3.727 3.960 0.001 0.000 0.266 157 G HA3 -0.233 3.727 3.960 0.001 0.000 0.266 157 G C 0.610 175.510 174.900 -0.000 0.000 0.978 157 G CA 0.553 45.649 45.100 -0.007 0.000 0.632 157 G HN 0.910 nan 8.290 nan 0.000 0.537 158 G N -0.738 108.056 108.800 -0.010 0.000 2.621 158 G HA2 0.569 4.529 3.960 0.001 0.000 0.271 158 G HA3 0.569 4.529 3.960 0.001 0.000 0.271 158 G C 0.092 175.006 174.900 0.022 0.000 1.236 158 G CA -0.521 44.578 45.100 -0.003 0.000 0.958 158 G HN 0.605 nan 8.290 nan 0.000 0.512 159 I N 0.513 121.095 120.570 0.019 0.000 2.385 159 I HA 0.498 4.669 4.170 0.001 0.000 0.294 159 I C 0.444 176.510 176.117 -0.085 0.000 0.988 159 I CA -0.510 60.763 61.300 -0.045 0.000 1.265 159 I CB 1.829 39.805 38.000 -0.039 0.000 1.388 159 I HN 0.490 nan 8.210 nan 0.000 0.480 160 A N 5.919 128.492 122.820 -0.411 0.000 2.343 160 A HA 0.639 4.959 4.320 0.001 0.000 0.316 160 A C -0.928 176.255 177.584 -0.668 0.000 1.104 160 A CA -0.741 50.852 52.037 -0.739 0.000 0.768 160 A CB 0.830 18.913 19.000 -1.528 0.000 1.213 160 A HN 0.666 nan 8.150 nan 0.000 0.456 161 N N 0.936 119.332 118.700 -0.508 0.000 2.408 161 N HA 0.556 5.297 4.740 0.001 0.000 0.280 161 N C -1.026 174.229 175.510 -0.426 0.000 1.002 161 N CA -0.171 52.657 53.050 -0.370 0.000 0.907 161 N CB 1.892 40.243 38.487 -0.227 0.000 1.161 161 N HN 0.329 nan 8.380 nan 0.000 0.488 162 V N 1.800 121.414 119.914 -0.500 0.000 2.604 162 V HA 0.531 4.651 4.120 0.001 0.000 0.305 162 V C -0.199 175.628 176.094 -0.445 0.000 1.043 162 V CA -0.801 61.181 62.300 -0.529 0.000 0.888 162 V CB 2.231 33.511 31.823 -0.905 0.000 0.995 162 V HN 0.276 nan 8.190 nan 0.000 0.429 163 V N 5.654 125.420 119.914 -0.248 0.000 2.483 163 V HA 0.550 4.670 4.120 0.001 0.000 0.297 163 V C -0.511 175.509 176.094 -0.124 0.000 1.027 163 V CA -0.337 61.859 62.300 -0.173 0.000 0.855 163 V CB 1.836 33.579 31.823 -0.133 0.000 0.995 163 V HN 0.699 nan 8.190 nan 0.000 0.424 164 I N 4.651 125.164 120.570 -0.096 0.000 2.418 164 I HA 0.545 4.715 4.170 0.001 0.000 0.287 164 I C -0.318 175.711 176.117 -0.147 0.000 1.008 164 I CA -0.517 60.751 61.300 -0.053 0.000 1.104 164 I CB 1.887 39.931 38.000 0.074 0.000 1.264 164 I HN 0.523 nan 8.210 nan 0.000 0.438 165 K N 5.666 125.862 120.400 -0.340 0.000 2.371 165 K HA 0.466 4.786 4.320 0.001 0.000 0.251 165 K C -1.945 174.394 176.600 -0.434 0.000 0.934 165 K CA -0.692 55.302 56.287 -0.489 0.000 0.798 165 K CB 2.295 34.362 32.500 -0.722 0.000 1.204 165 K HN 0.465 nan 8.250 nan 0.000 0.427 166 Y N 2.572 122.462 120.300 -0.683 0.000 2.346 166 Y HA 0.281 4.831 4.550 0.001 0.000 0.332 166 Y C -1.463 174.250 175.900 -0.311 0.000 0.985 166 Y CA -1.066 56.699 58.100 -0.559 0.000 1.112 166 Y CB 1.459 39.267 38.460 -1.087 0.000 1.170 166 Y HN 0.630 nan 8.280 nan 0.000 0.447 167 D N 4.610 124.600 120.400 -0.683 0.000 2.392 167 D HA 0.427 5.067 4.640 0.001 0.000 0.228 167 D C 0.592 176.480 176.300 -0.687 0.000 1.074 167 D CA 0.175 53.886 54.000 -0.482 0.000 0.838 167 D CB 1.741 42.402 40.800 -0.232 0.000 1.067 167 D HN 0.708 nan 8.370 nan 0.000 0.511 168 A N 3.112 125.676 122.820 -0.426 0.000 1.933 168 A HA -0.160 4.161 4.320 0.001 0.000 0.218 168 A C 2.109 179.606 177.584 -0.145 0.000 1.175 168 A CA 1.962 53.869 52.037 -0.216 0.000 0.628 168 A CB -0.702 18.322 19.000 0.039 0.000 0.814 168 A HN 0.644 nan 8.150 nan 0.000 0.444 169 S N -0.367 115.257 115.700 -0.127 0.000 2.382 169 S HA -0.161 4.309 4.470 0.001 0.000 0.228 169 S C 1.788 176.329 174.600 -0.098 0.000 1.027 169 S CA 1.982 60.132 58.200 -0.084 0.000 0.991 169 S CB -1.079 62.081 63.200 -0.067 0.000 0.823 169 S HN 0.843 nan 8.310 nan 0.000 0.469 170 T N -1.987 112.479 114.554 -0.147 0.000 3.022 170 T HA 0.352 4.702 4.350 0.001 0.000 0.250 170 T C 0.516 175.135 174.700 -0.134 0.000 1.060 170 T CA 0.065 62.089 62.100 -0.127 0.000 1.013 170 T CB -0.489 68.299 68.868 -0.133 0.000 0.982 170 T HN 0.452 nan 8.240 nan 0.000 0.508 171 K N 0.580 120.846 120.400 -0.222 0.000 3.281 171 K HA -0.118 4.203 4.320 0.001 0.000 0.295 171 K C -0.540 176.004 176.600 -0.094 0.000 1.233 171 K CA 0.482 56.673 56.287 -0.160 0.000 0.866 171 K CB -2.139 30.369 32.500 0.014 0.000 1.265 171 K HN 0.551 nan 8.250 nan 0.000 0.482 172 I N 1.674 122.123 120.570 -0.202 0.000 2.342 172 I HA 0.146 4.317 4.170 0.001 0.000 0.291 172 I C 0.043 176.213 176.117 0.087 0.000 1.010 172 I CA -0.933 60.335 61.300 -0.053 0.000 1.308 172 I CB 0.821 38.744 38.000 -0.128 0.000 1.400 172 I HN -0.017 nan 8.210 nan 0.000 0.488 173 L N 8.786 130.159 121.223 0.250 0.000 2.262 173 L HA 0.394 4.734 4.340 0.001 0.000 0.288 173 L C -0.556 176.490 176.870 0.293 0.000 1.035 173 L CA 0.002 55.041 54.840 0.333 0.000 0.820 173 L CB 0.211 42.469 42.059 0.331 0.000 1.204 173 L HN 0.576 nan 8.230 nan 0.000 0.424 174 H N 3.189 122.285 119.070 0.043 0.000 2.538 174 H HA 0.770 5.326 4.556 0.001 0.000 0.353 174 H C -0.788 174.568 175.328 0.046 0.000 1.109 174 H CA -1.311 54.758 56.048 0.036 0.000 1.192 174 H CB 1.724 31.488 29.762 0.002 0.000 1.555 174 H HN 0.435 nan 8.280 nan 0.000 0.518 175 V N 2.040 122.030 119.914 0.126 0.000 2.769 175 V HA 0.733 4.854 4.120 0.001 0.000 0.312 175 V C -1.216 174.929 176.094 0.084 0.000 1.061 175 V CA -0.698 61.648 62.300 0.076 0.000 0.931 175 V CB 1.731 33.626 31.823 0.121 0.000 1.010 175 V HN 0.675 nan 8.190 nan 0.000 0.433 176 V N 5.872 125.810 119.914 0.040 0.000 2.656 176 V HA 0.629 4.749 4.120 0.001 0.000 0.307 176 V C -0.720 175.373 176.094 -0.002 0.000 1.051 176 V CA -0.533 61.785 62.300 0.031 0.000 0.893 176 V CB 1.572 33.389 31.823 -0.010 0.000 0.999 176 V HN 0.980 nan 8.190 nan 0.000 0.426 177 L N 6.034 127.265 121.223 0.014 0.000 2.356 177 L HA 0.843 5.184 4.340 0.001 0.000 0.277 177 L C -0.921 175.842 176.870 -0.179 0.000 0.996 177 L CA -0.094 54.674 54.840 -0.120 0.000 0.822 177 L CB 1.851 43.860 42.059 -0.083 0.000 1.256 177 L HN 0.447 nan 8.230 nan 0.000 0.413 178 V N 5.355 125.061 119.914 -0.346 0.000 2.638 178 V HA 0.477 4.597 4.120 0.001 0.000 0.306 178 V C -0.987 174.880 176.094 -0.379 0.000 1.052 178 V CA -0.354 61.792 62.300 -0.258 0.000 0.885 178 V CB 1.759 33.492 31.823 -0.149 0.000 0.999 178 V HN 0.518 nan 8.190 nan 0.000 0.424 179 F N 6.390 126.321 119.950 -0.032 0.000 2.307 179 F HA 0.424 4.951 4.527 0.000 0.000 0.369 179 F C -1.105 174.672 175.800 -0.038 0.000 1.076 179 F CA -2.432 55.536 58.000 -0.053 0.000 1.149 179 F CB 1.526 40.536 39.000 0.016 0.000 1.410 179 F HN 0.361 nan 8.300 nan 0.000 0.481 180 P HA -0.190 nan 4.420 nan 0.000 0.216 180 P C 1.357 178.689 177.300 0.053 0.000 1.150 180 P CA 1.394 64.521 63.100 0.044 0.000 0.843 180 P CB 0.367 32.069 31.700 0.005 0.000 0.787 181 S N -0.435 115.305 115.700 0.066 0.000 2.428 181 S HA 0.023 4.493 4.470 0.001 0.000 0.230 181 S C 1.907 176.532 174.600 0.041 0.000 1.014 181 S CA 0.835 59.058 58.200 0.039 0.000 0.957 181 S CB -0.565 62.649 63.200 0.022 0.000 0.784 181 S HN 0.179 nan 8.310 nan 0.000 0.499 182 L N -0.080 121.187 121.223 0.074 0.000 2.556 182 L HA 0.284 4.625 4.340 0.001 0.000 0.226 182 L C 1.742 178.656 176.870 0.072 0.000 1.089 182 L CA 0.410 55.290 54.840 0.067 0.000 0.864 182 L CB -0.365 41.740 42.059 0.076 0.000 1.067 182 L HN 0.450 nan 8.230 nan 0.000 0.477 183 G N 1.195 110.042 108.800 0.079 0.000 2.155 183 G HA2 -0.306 3.655 3.960 0.001 0.000 0.257 183 G HA3 -0.306 3.655 3.960 0.001 0.000 0.257 183 G C 0.453 175.373 174.900 0.035 0.000 0.983 183 G CA 0.577 45.703 45.100 0.044 0.000 0.676 183 G HN 0.417 nan 8.290 nan 0.000 0.528 184 T N -0.972 113.636 114.554 0.091 0.000 2.897 184 T HA 0.701 5.052 4.350 0.001 0.000 0.294 184 T C 0.169 174.831 174.700 -0.062 0.000 1.004 184 T CA -0.503 61.607 62.100 0.016 0.000 1.106 184 T CB 2.153 71.123 68.868 0.169 0.000 0.949 184 T HN 0.576 nan 8.240 nan 0.000 0.520 185 I N 2.356 122.749 120.570 -0.295 0.000 2.499 185 I HA 0.401 4.571 4.170 0.001 0.000 0.288 185 I C -1.299 174.578 176.117 -0.400 0.000 1.048 185 I CA -1.154 60.010 61.300 -0.227 0.000 1.062 185 I CB 1.798 39.725 38.000 -0.122 0.000 1.238 185 I HN 0.672 nan 8.210 nan 0.000 0.426 186 Y N 3.044 123.363 120.300 0.033 0.000 2.425 186 Y HA 0.602 5.152 4.550 0.000 0.000 0.344 186 Y C 0.265 176.201 175.900 0.059 0.000 0.969 186 Y CA -0.781 57.367 58.100 0.079 0.000 1.052 186 Y CB 2.387 40.927 38.460 0.133 0.000 1.215 186 Y HN 0.411 nan 8.280 nan 0.000 0.451 187 T N 4.376 119.057 114.554 0.212 0.000 2.893 187 T HA 0.774 5.124 4.350 0.001 0.000 0.293 187 T C -1.637 173.154 174.700 0.151 0.000 1.027 187 T CA -0.535 61.655 62.100 0.150 0.000 0.988 187 T CB 0.973 69.898 68.868 0.096 0.000 1.043 187 T HN 0.680 nan 8.240 nan 0.000 0.461 188 I N 2.832 123.484 120.570 0.138 0.000 2.775 188 I HA 0.782 4.952 4.170 0.001 0.000 0.295 188 I C -1.511 174.681 176.117 0.124 0.000 1.287 188 I CA -0.585 60.789 61.300 0.123 0.000 1.029 188 I CB 1.811 39.885 38.000 0.123 0.000 1.282 188 I HN 0.938 nan 8.210 nan 0.000 0.426 189 A N 4.453 127.335 122.820 0.103 0.000 2.587 189 A HA 0.851 5.171 4.320 0.001 0.000 0.293 189 A C -1.867 175.767 177.584 0.083 0.000 1.087 189 A CA -0.363 51.739 52.037 0.108 0.000 0.692 189 A CB 1.996 21.039 19.000 0.073 0.000 1.291 189 A HN 0.681 nan 8.150 nan 0.000 0.407 190 D N -0.646 119.810 120.400 0.093 0.000 2.671 190 D HA 0.447 5.088 4.640 0.001 0.000 0.273 190 D C -1.478 174.875 176.300 0.089 0.000 1.264 190 D CA -0.294 53.752 54.000 0.077 0.000 0.788 190 D CB 1.202 42.050 40.800 0.080 0.000 1.324 190 D HN 0.457 nan 8.370 nan 0.000 0.424 191 I N 1.475 122.086 120.570 0.069 0.000 2.315 191 I HA 0.448 4.618 4.170 0.001 0.000 0.291 191 I C -0.488 175.691 176.117 0.103 0.000 1.006 191 I CA -0.622 60.724 61.300 0.076 0.000 1.265 191 I CB 1.329 39.351 38.000 0.037 0.000 1.387 191 I HN 0.047 nan 8.210 nan 0.000 0.475 192 V N 5.264 125.282 119.914 0.173 0.000 2.686 192 V HA 0.257 4.378 4.120 0.001 0.000 0.306 192 V C -0.711 175.501 176.094 0.196 0.000 1.065 192 V CA -0.653 61.742 62.300 0.158 0.000 0.894 192 V CB 2.253 34.171 31.823 0.158 0.000 1.004 192 V HN 0.585 nan 8.190 nan 0.000 0.424 193 D N 3.935 124.390 120.400 0.092 0.000 2.467 193 D HA 0.367 5.007 4.640 0.001 0.000 0.220 193 D C 1.075 177.370 176.300 -0.008 0.000 1.103 193 D CA -0.174 53.865 54.000 0.065 0.000 0.886 193 D CB 1.244 42.043 40.800 -0.001 0.000 1.025 193 D HN 0.439 nan 8.370 nan 0.000 0.514 194 L N 2.856 124.075 121.223 -0.006 0.000 2.043 194 L HA -0.183 4.157 4.340 0.001 0.000 0.212 194 L C 2.430 179.195 176.870 -0.175 0.000 1.075 194 L CA 1.048 55.847 54.840 -0.067 0.000 0.752 194 L CB -0.257 41.768 42.059 -0.058 0.000 0.891 194 L HN 0.375 nan 8.230 nan 0.000 0.432 195 K N -0.159 120.022 120.400 -0.364 0.000 2.160 195 K HA -0.266 4.055 4.320 0.001 0.000 0.206 195 K C 2.109 178.333 176.600 -0.627 0.000 1.047 195 K CA 1.509 57.240 56.287 -0.927 0.000 0.930 195 K CB 0.100 32.117 32.500 -0.804 0.000 0.720 195 K HN 0.146 nan 8.250 nan 0.000 0.450 196 Q N -0.525 119.096 119.800 -0.299 0.000 2.398 196 Q HA -0.027 4.313 4.340 0.001 0.000 0.204 196 Q C 1.603 177.552 176.000 -0.084 0.000 0.932 196 Q CA 0.776 56.478 55.803 -0.168 0.000 0.916 196 Q CB 0.758 29.431 28.738 -0.108 0.000 1.024 196 Q HN 0.357 nan 8.270 nan 0.000 0.504 197 V N -4.151 115.726 119.914 -0.061 0.000 3.307 197 V HA 0.368 4.489 4.120 0.001 0.000 0.244 197 V C 0.639 176.769 176.094 0.059 0.000 1.196 197 V CA 0.019 62.315 62.300 -0.007 0.000 1.132 197 V CB 0.122 31.934 31.823 -0.019 0.000 0.875 197 V HN -0.006 nan 8.190 nan 0.000 0.468 198 L N 1.903 123.186 121.223 0.100 0.000 2.322 198 L HA 0.625 4.965 4.340 0.001 0.000 0.269 198 L C -2.401 174.715 176.870 0.410 0.000 1.012 198 L CA -2.100 52.863 54.840 0.206 0.000 0.815 198 L CB 2.237 44.411 42.059 0.192 0.000 1.295 198 L HN 0.028 nan 8.230 nan 0.000 0.438 199 P HA 0.146 nan 4.420 nan 0.000 0.277 199 P C -0.240 177.174 177.300 0.189 0.000 1.271 199 P CA -0.385 62.894 63.100 0.298 0.000 0.795 199 P CB 0.916 32.684 31.700 0.114 0.000 1.101 200 E N -0.516 119.484 120.200 -0.335 0.000 2.118 200 E HA -0.056 4.294 4.350 0.001 0.000 0.195 200 E C 0.234 176.695 176.600 -0.232 0.000 0.992 200 E CA 1.165 57.136 56.400 -0.715 0.000 0.804 200 E CB -0.086 29.103 29.700 -0.852 0.000 0.741 200 E HN 0.340 nan 8.360 nan 0.000 0.458 201 S N 0.209 115.834 115.700 -0.124 0.000 2.472 201 S HA 0.459 4.929 4.470 0.001 0.000 0.303 201 S C -0.376 174.209 174.600 -0.024 0.000 1.099 201 S CA -0.842 57.323 58.200 -0.058 0.000 1.077 201 S CB 1.918 65.076 63.200 -0.068 0.000 1.031 201 S HN 0.150 nan 8.310 nan 0.000 0.487 202 V N 1.107 121.009 119.914 -0.020 0.000 3.182 202 V HA 0.682 4.802 4.120 0.001 0.000 0.308 202 V C -1.028 175.012 176.094 -0.090 0.000 1.240 202 V CA -1.207 61.066 62.300 -0.044 0.000 1.063 202 V CB 1.748 33.555 31.823 -0.027 0.000 1.076 202 V HN 0.797 nan 8.190 nan 0.000 0.446 203 N N -0.431 118.177 118.700 -0.153 0.000 2.370 203 N HA 0.791 5.532 4.740 0.001 0.000 0.303 203 N C -1.066 174.219 175.510 -0.375 0.000 1.103 203 N CA -0.725 52.200 53.050 -0.207 0.000 0.848 203 N CB 2.416 40.779 38.487 -0.206 0.000 1.235 203 N HN 0.907 nan 8.380 nan 0.000 0.496 204 V N -1.391 118.303 119.914 -0.366 0.000 2.769 204 V HA 1.049 5.169 4.120 0.001 0.000 0.312 204 V C 0.333 176.105 176.094 -0.537 0.000 1.061 204 V CA -0.421 61.542 62.300 -0.561 0.000 0.931 204 V CB 1.060 32.661 31.823 -0.371 0.000 1.010 204 V HN 0.849 nan 8.190 nan 0.000 0.433 205 G N 1.801 109.955 108.800 -1.076 0.000 2.348 205 G HA2 0.585 4.545 3.960 0.001 0.000 0.296 205 G HA3 0.585 4.545 3.960 0.001 0.000 0.296 205 G C -1.930 172.322 174.900 -1.080 0.000 1.258 205 G CA -0.669 43.877 45.100 -0.922 0.000 0.868 205 G HN 0.752 nan 8.290 nan 0.000 0.488 206 F N -0.134 119.679 119.950 -0.228 0.000 2.598 206 F HA 0.891 5.419 4.527 0.001 0.000 0.327 206 F C 0.553 176.376 175.800 0.038 0.000 1.057 206 F CA -0.821 57.117 58.000 -0.103 0.000 0.957 206 F CB 2.525 41.329 39.000 -0.328 0.000 1.278 206 F HN 0.600 nan 8.300 nan 0.000 0.484 207 S N 0.410 116.181 115.700 0.118 0.000 2.535 207 S HA 0.868 5.338 4.470 0.001 0.000 0.272 207 S C -1.565 172.977 174.600 -0.098 0.000 1.149 207 S CA -0.213 57.953 58.200 -0.058 0.000 0.888 207 S CB 1.249 64.267 63.200 -0.302 0.000 1.110 207 S HN 1.216 nan 8.310 nan 0.000 0.463 208 A N 2.065 124.818 122.820 -0.112 0.000 2.593 208 A HA 1.056 5.376 4.320 0.001 0.000 0.290 208 A C -0.856 176.637 177.584 -0.152 0.000 1.126 208 A CA -0.247 51.656 52.037 -0.223 0.000 0.695 208 A CB 1.234 19.980 19.000 -0.424 0.000 1.290 208 A HN 1.977 nan 8.150 nan 0.000 0.414 209 A N -0.253 122.446 122.820 -0.202 0.000 2.604 209 A HA 0.864 5.185 4.320 0.001 0.000 0.295 209 A C -0.217 177.377 177.584 0.016 0.000 1.067 209 A CA 0.204 52.204 52.037 -0.061 0.000 0.683 209 A CB 0.876 19.856 19.000 -0.034 0.000 1.281 209 A HN 2.086 nan 8.150 nan 0.000 0.407 210 T N -0.924 113.677 114.554 0.078 0.000 2.919 210 T HA 0.731 5.081 4.350 0.001 0.000 0.282 210 T C 0.833 175.550 174.700 0.028 0.000 1.020 210 T CA -0.102 62.087 62.100 0.149 0.000 0.994 210 T CB 0.919 69.910 68.868 0.204 0.000 1.180 210 T HN 1.936 nan 8.240 nan 0.000 0.566 211 G N 0.255 109.088 108.800 0.055 0.000 2.257 211 G HA2 0.241 4.202 3.960 0.001 0.000 0.235 211 G HA3 0.241 4.202 3.960 0.001 0.000 0.235 211 G C -0.337 174.483 174.900 -0.133 0.000 1.225 211 G CA -0.110 44.965 45.100 -0.041 0.000 0.878 211 G HN 0.926 nan 8.290 nan 0.000 0.505 212 D N 2.010 122.268 120.400 -0.236 0.000 2.255 212 D HA 0.324 4.964 4.640 0.001 0.000 0.249 212 D C -1.074 174.978 176.300 -0.414 0.000 1.078 212 D CA -1.704 52.109 54.000 -0.312 0.000 0.896 212 D CB 1.506 42.167 40.800 -0.231 0.000 1.194 212 D HN 0.050 nan 8.370 nan 0.000 0.429 213 P HA -0.193 nan 4.420 nan 0.000 0.216 213 P C 1.193 178.357 177.300 -0.227 0.000 1.150 213 P CA 1.309 63.919 63.100 -0.817 0.000 0.843 213 P CB -0.013 31.288 31.700 -0.666 0.000 0.787 214 S N -1.097 114.505 115.700 -0.164 0.000 2.440 214 S HA -0.121 4.350 4.470 0.001 0.000 0.240 214 S C 2.135 176.734 174.600 -0.002 0.000 1.014 214 S CA 1.454 59.619 58.200 -0.058 0.000 0.980 214 S CB -1.766 61.399 63.200 -0.059 0.000 0.775 214 S HN 0.243 nan 8.310 nan 0.000 0.499 215 G N 0.812 109.614 108.800 0.003 0.000 2.712 215 G HA2 0.119 4.079 3.960 0.001 0.000 0.212 215 G HA3 0.119 4.079 3.960 0.001 0.000 0.212 215 G C 0.485 175.491 174.900 0.176 0.000 1.142 215 G CA -0.047 45.094 45.100 0.069 0.000 0.789 215 G HN 0.581 nan 8.290 nan 0.000 0.535 216 K N -0.799 119.758 120.400 0.261 0.000 3.035 216 K HA -0.151 4.170 4.320 0.001 0.000 0.262 216 K C -0.550 176.176 176.600 0.210 0.000 1.024 216 K CA 0.739 57.202 56.287 0.293 0.000 0.748 216 K CB -0.889 31.699 32.500 0.147 0.000 1.247 216 K HN 0.318 nan 8.250 nan 0.000 0.482 217 Q N 0.016 119.993 119.800 0.296 0.000 2.337 217 Q HA 0.219 4.559 4.340 0.001 0.000 0.260 217 Q C 0.315 176.317 176.000 0.003 0.000 0.982 217 Q CA -0.318 55.532 55.803 0.079 0.000 0.734 217 Q CB 1.487 30.306 28.738 0.136 0.000 1.272 217 Q HN 0.171 nan 8.270 nan 0.000 0.461 218 R N 0.802 121.032 120.500 -0.451 0.000 2.189 218 R HA -0.032 4.308 4.340 0.001 0.000 0.218 218 R C 0.834 176.961 176.300 -0.289 0.000 1.074 218 R CA 0.818 56.485 56.100 -0.721 0.000 0.991 218 R CB 0.344 30.082 30.300 -0.937 0.000 0.883 218 R HN 0.368 nan 8.270 nan 0.000 0.457 219 N N 0.849 119.413 118.700 -0.227 0.000 2.494 219 N HA -0.017 4.724 4.740 0.001 0.000 0.182 219 N C 0.081 175.712 175.510 0.203 0.000 1.076 219 N CA 0.523 53.500 53.050 -0.122 0.000 0.908 219 N CB 0.192 38.564 38.487 -0.192 0.000 0.967 219 N HN 0.114 nan 8.380 nan 0.000 0.449 220 A N 0.512 123.459 122.820 0.212 0.000 3.030 220 A HA 0.320 4.640 4.320 0.001 0.000 0.273 220 A C 0.569 178.316 177.584 0.272 0.000 1.841 220 A CA 0.256 52.473 52.037 0.299 0.000 1.479 220 A CB -0.692 18.476 19.000 0.280 0.000 1.048 220 A HN 0.127 nan 8.150 nan 0.000 0.612 221 T N 0.085 114.814 114.554 0.291 0.000 2.718 221 T HA 0.639 4.990 4.350 0.001 0.000 0.306 221 T C -1.407 173.386 174.700 0.155 0.000 1.485 221 T CA 0.101 62.351 62.100 0.251 0.000 0.997 221 T CB 1.282 70.326 68.868 0.294 0.000 1.504 221 T HN 0.955 nan 8.240 nan 0.000 0.497 222 E N -0.558 119.672 120.200 0.051 0.000 2.421 222 E HA 0.452 4.802 4.350 0.001 0.000 0.276 222 E C -1.294 175.150 176.600 -0.259 0.000 1.154 222 E CA -1.102 55.226 56.400 -0.119 0.000 0.883 222 E CB 0.386 30.008 29.700 -0.131 0.000 1.429 222 E HN 0.767 nan 8.360 nan 0.000 0.436 223 T N -1.550 112.824 114.554 -0.299 0.000 2.918 223 T HA 0.544 4.894 4.350 0.001 0.000 0.283 223 T C -0.513 173.877 174.700 -0.518 0.000 1.001 223 T CA -0.472 61.468 62.100 -0.267 0.000 1.041 223 T CB 0.672 69.471 68.868 -0.115 0.000 1.028 223 T HN 0.578 nan 8.240 nan 0.000 0.511 224 H N 0.290 119.372 119.070 0.019 0.000 2.538 224 H HA 0.341 4.897 4.556 0.001 0.000 0.239 224 H C -1.095 174.209 175.328 -0.041 0.000 1.401 224 H CA -0.818 55.224 56.048 -0.010 0.000 1.499 224 H CB 0.299 30.044 29.762 -0.030 0.000 1.624 224 H HN 0.584 nan 8.280 nan 0.000 0.524 225 D N 2.241 122.680 120.400 0.064 0.000 2.177 225 D HA 0.229 4.869 4.640 0.001 0.000 0.247 225 D C 0.189 176.510 176.300 0.036 0.000 1.063 225 D CA -0.453 53.562 54.000 0.025 0.000 0.867 225 D CB 2.282 43.106 40.800 0.041 0.000 1.168 225 D HN 0.268 nan 8.370 nan 0.000 0.445 226 I N 2.765 123.290 120.570 -0.075 0.000 2.339 226 I HA 0.069 4.239 4.170 0.001 0.000 0.290 226 I C 1.120 177.374 176.117 0.228 0.000 0.994 226 I CA -0.518 60.741 61.300 -0.068 0.000 1.191 226 I CB 1.634 39.311 38.000 -0.539 0.000 1.343 226 I HN 0.222 nan 8.210 nan 0.000 0.458 227 L N 3.882 125.270 121.223 0.275 0.000 2.249 227 L HA 0.136 4.476 4.340 0.001 0.000 0.207 227 L C 0.951 177.982 176.870 0.268 0.000 1.090 227 L CA 0.910 55.914 54.840 0.274 0.000 0.802 227 L CB -0.788 41.359 42.059 0.146 0.000 0.947 227 L HN 0.760 nan 8.230 nan 0.000 0.453 228 S N -2.943 112.948 115.700 0.317 0.000 2.588 228 S HA 0.552 5.022 4.470 0.001 0.000 0.269 228 S C -2.042 172.916 174.600 0.595 0.000 1.157 228 S CA -0.728 57.614 58.200 0.236 0.000 0.824 228 S CB 2.527 65.822 63.200 0.158 0.000 1.126 228 S HN 0.133 nan 8.310 nan 0.000 0.464 229 W N 1.899 123.430 121.300 0.384 0.000 4.000 229 W HA 0.605 5.265 4.660 0.000 0.000 0.302 229 W C -1.472 175.346 176.519 0.499 0.000 1.206 229 W CA -0.229 57.474 57.345 0.596 0.000 1.286 229 W CB 1.192 31.180 29.460 0.880 0.000 1.234 229 W HN 1.233 nan 8.180 nan 0.000 0.477 230 S N 4.787 120.643 115.700 0.260 0.000 2.536 230 S HA 0.897 5.367 4.470 0.001 0.000 0.298 230 S C -1.508 172.893 174.600 -0.331 0.000 1.083 230 S CA -0.616 57.490 58.200 -0.156 0.000 0.995 230 S CB 2.507 65.667 63.200 -0.067 0.000 1.058 230 S HN 0.707 nan 8.310 nan 0.000 0.488 231 F N 1.219 120.590 119.950 -0.966 0.000 2.588 231 F HA 0.683 5.210 4.527 0.000 0.000 0.314 231 F C -0.787 174.586 175.800 -0.711 0.000 1.134 231 F CA -0.116 57.347 58.000 -0.896 0.000 0.961 231 F CB 1.963 40.081 39.000 -1.471 0.000 1.239 231 F HN 0.791 nan 8.300 nan 0.000 0.448 232 S N 4.138 119.302 115.700 -0.893 0.000 2.536 232 S HA 0.945 5.416 4.470 0.001 0.000 0.287 232 S C -1.407 172.847 174.600 -0.577 0.000 1.101 232 S CA -0.140 57.733 58.200 -0.545 0.000 0.950 232 S CB 1.516 64.532 63.200 -0.307 0.000 1.056 232 S HN 1.192 nan 8.310 nan 0.000 0.481 233 A N 2.553 125.231 122.820 -0.237 0.000 2.486 233 A HA 0.827 5.147 4.320 0.001 0.000 0.300 233 A C -0.990 176.621 177.584 0.045 0.000 1.048 233 A CA -0.602 51.413 52.037 -0.038 0.000 0.696 233 A CB 1.921 20.985 19.000 0.106 0.000 1.278 233 A HN 0.660 nan 8.150 nan 0.000 0.405 234 S N 1.140 116.890 115.700 0.084 0.000 2.647 234 S HA 0.550 5.021 4.470 0.001 0.000 0.300 234 S C -1.116 173.550 174.600 0.109 0.000 1.129 234 S CA -0.338 57.906 58.200 0.074 0.000 1.029 234 S CB 1.052 64.276 63.200 0.039 0.000 1.007 234 S HN 0.610 nan 8.310 nan 0.000 0.484 235 L N 5.986 127.271 121.223 0.103 0.000 2.313 235 L HA 0.381 4.722 4.340 0.001 0.000 0.273 235 L C -1.452 175.469 176.870 0.084 0.000 1.028 235 L CA -2.289 52.620 54.840 0.115 0.000 0.871 235 L CB 1.804 43.934 42.059 0.118 0.000 1.242 235 L HN 0.477 nan 8.230 nan 0.000 0.434 236 P HA -0.093 nan 4.420 nan 0.000 0.224 236 P C 0.641 177.975 177.300 0.057 0.000 1.142 236 P CA 0.544 63.678 63.100 0.058 0.000 0.778 236 P CB 0.325 32.057 31.700 0.053 0.000 0.764 237 G N 0.000 108.843 108.800 0.071 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 237 G CA 0.000 45.138 45.100 0.064 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925