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 2e53_1_A 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 0.000 176.631 176.600 0.052 0.000 0.988 1 K CA 0.000 56.315 56.287 0.046 0.000 0.838 1 K CB 0.000 32.532 32.500 0.054 0.000 1.064 2 T N 1.947 116.529 114.554 0.046 0.000 2.848 2 T HA 0.772 5.122 4.350 0.000 0.000 0.285 2 T C -0.845 173.887 174.700 0.054 0.000 0.995 2 T CA -0.576 61.549 62.100 0.041 0.000 0.970 2 T CB 0.872 69.750 68.868 0.017 0.000 0.976 2 T HN 0.627 nan 8.240 nan 0.000 0.441 3 I N 3.093 123.706 120.570 0.071 0.000 2.608 3 I HA 0.736 4.906 4.170 0.000 0.000 0.295 3 I C -0.736 175.422 176.117 0.069 0.000 1.049 3 I CA -0.197 61.168 61.300 0.108 0.000 1.063 3 I CB 1.547 39.656 38.000 0.181 0.000 1.248 3 I HN 0.802 nan 8.210 nan 0.000 0.424 4 S N 5.999 121.731 115.700 0.054 0.000 2.567 4 S HA 0.759 5.229 4.470 0.000 0.000 0.270 4 S C -1.163 173.421 174.600 -0.026 0.000 1.152 4 S CA -0.703 57.444 58.200 -0.089 0.000 0.835 4 S CB 1.773 64.890 63.200 -0.138 0.000 1.115 4 S HN 0.654 nan 8.310 nan 0.000 0.459 5 F N -0.490 119.324 119.950 -0.226 0.000 2.668 5 F HA 0.873 5.400 4.527 0.000 0.000 0.309 5 F C -1.154 174.426 175.800 -0.366 0.000 1.117 5 F CA -0.859 56.933 58.000 -0.347 0.000 0.951 5 F CB 1.295 39.987 39.000 -0.513 0.000 1.323 5 F HN 0.812 nan 8.300 nan 0.000 0.451 6 N N 0.529 119.098 118.700 -0.218 0.000 2.287 6 N HA 0.622 5.362 4.740 0.000 0.000 0.289 6 N C -2.385 172.901 175.510 -0.374 0.000 1.066 6 N CA -0.534 52.392 53.050 -0.207 0.000 0.841 6 N CB 1.723 40.125 38.487 -0.142 0.000 1.599 6 N HN 0.630 nan 8.380 nan 0.000 0.476 7 F N 2.150 122.102 119.950 0.002 0.000 2.513 7 F HA 0.430 4.957 4.527 0.000 0.000 0.358 7 F C 1.221 176.877 175.800 -0.239 0.000 1.118 7 F CA -0.683 57.218 58.000 -0.165 0.000 1.037 7 F CB 1.372 40.203 39.000 -0.281 0.000 1.276 7 F HN 0.584 nan 8.300 nan 0.000 0.446 8 N N 1.388 120.050 118.700 -0.063 0.000 2.396 8 N HA -0.067 4.673 4.740 0.000 0.000 0.180 8 N C 0.284 175.710 175.510 -0.141 0.000 1.028 8 N CA 0.406 53.417 53.050 -0.066 0.000 0.893 8 N CB 0.269 38.731 38.487 -0.042 0.000 0.967 8 N HN 0.555 nan 8.380 nan 0.000 0.440 9 Q N -0.347 119.279 119.800 -0.291 0.000 2.804 9 Q HA 0.225 4.565 4.340 0.000 0.000 0.302 9 Q C -1.882 173.751 176.000 -0.612 0.000 0.885 9 Q CA -0.621 54.961 55.803 -0.369 0.000 0.759 9 Q CB 0.645 29.300 28.738 -0.138 0.000 1.465 9 Q HN -0.073 nan 8.270 nan 0.000 0.432 10 F N 0.752 120.656 119.950 -0.077 0.000 2.520 10 F HA 0.578 5.105 4.527 0.000 0.000 0.322 10 F C 0.224 175.970 175.800 -0.091 0.000 1.103 10 F CA -0.629 57.303 58.000 -0.113 0.000 0.926 10 F CB 1.552 40.500 39.000 -0.087 0.000 1.154 10 F HN 0.366 nan 8.300 nan 0.000 0.453 11 H N 0.560 119.782 119.070 0.253 0.000 2.567 11 H HA 0.321 4.877 4.556 0.000 0.000 0.345 11 H C -0.531 174.876 175.328 0.133 0.000 1.169 11 H CA -1.014 55.132 56.048 0.163 0.000 1.227 11 H CB 1.278 31.120 29.762 0.134 0.000 1.607 11 H HN 0.483 nan 8.280 nan 0.000 0.534 12 Q N 1.285 121.225 119.800 0.234 0.000 2.304 12 Q HA -0.043 4.297 4.340 0.000 0.000 0.301 12 Q C -0.199 175.876 176.000 0.124 0.000 1.063 12 Q CA 0.315 56.199 55.803 0.135 0.000 0.947 12 Q CB -0.142 28.650 28.738 0.090 0.000 1.201 12 Q HN 0.724 nan 8.270 nan 0.000 0.389 13 N N 0.302 119.054 118.700 0.086 0.000 2.676 13 N HA -0.283 4.457 4.740 0.000 0.000 0.290 13 N C -1.202 174.365 175.510 0.096 0.000 1.109 13 N CA 0.743 53.834 53.050 0.069 0.000 0.779 13 N CB -0.636 37.879 38.487 0.046 0.000 0.947 13 N HN 0.568 nan 8.380 nan 0.000 0.566 14 E N 0.548 120.821 120.200 0.121 0.000 2.338 14 E HA 0.127 4.477 4.350 0.000 0.000 0.272 14 E C 0.577 177.243 176.600 0.110 0.000 1.029 14 E CA -0.333 56.166 56.400 0.166 0.000 0.872 14 E CB 0.698 30.532 29.700 0.224 0.000 1.015 14 E HN 0.428 nan 8.360 nan 0.000 0.417 15 E N 2.481 122.743 120.200 0.102 0.000 2.204 15 E HA -0.167 4.183 4.350 0.000 0.000 0.194 15 E C 1.210 177.817 176.600 0.012 0.000 0.989 15 E CA 0.673 57.099 56.400 0.044 0.000 0.824 15 E CB 0.197 29.917 29.700 0.033 0.000 0.756 15 E HN 0.581 nan 8.360 nan 0.000 0.477 16 Q N -0.132 119.716 119.800 0.081 0.000 2.369 16 Q HA 0.047 4.387 4.340 0.000 0.000 0.206 16 Q C 0.796 176.780 176.000 -0.027 0.000 0.963 16 Q CA 0.647 56.471 55.803 0.036 0.000 0.894 16 Q CB 0.252 29.198 28.738 0.347 0.000 0.965 16 Q HN 0.290 nan 8.270 nan 0.000 0.475 17 L N 0.838 122.080 121.223 0.030 0.000 2.330 17 L HA 0.397 4.737 4.340 0.000 0.000 0.271 17 L C 0.119 176.969 176.870 -0.032 0.000 1.013 17 L CA -0.776 54.065 54.840 0.001 0.000 0.816 17 L CB 1.325 43.382 42.059 -0.004 0.000 1.287 17 L HN -0.307 nan 8.230 nan 0.000 0.435 18 K N 2.997 123.377 120.400 -0.033 0.000 2.425 18 K HA 0.483 4.804 4.320 0.000 0.000 0.259 18 K C -1.283 175.303 176.600 -0.023 0.000 0.978 18 K CA -0.782 55.483 56.287 -0.037 0.000 0.883 18 K CB 1.938 34.409 32.500 -0.050 0.000 1.110 18 K HN 0.225 nan 8.250 nan 0.000 0.436 19 L N 2.702 123.910 121.223 -0.026 0.000 2.307 19 L HA 0.363 4.703 4.340 0.000 0.000 0.282 19 L C 0.209 177.067 176.870 -0.020 0.000 1.051 19 L CA -0.053 54.770 54.840 -0.028 0.000 0.804 19 L CB 1.225 43.263 42.059 -0.036 0.000 1.197 19 L HN 0.421 nan 8.230 nan 0.000 0.431 20 Q N 3.334 123.125 119.800 -0.015 0.000 2.394 20 Q HA 0.639 4.979 4.340 0.000 0.000 0.273 20 Q C -0.273 175.718 176.000 -0.015 0.000 1.089 20 Q CA -0.950 54.846 55.803 -0.013 0.000 0.812 20 Q CB 2.602 31.336 28.738 -0.006 0.000 1.353 20 Q HN 0.414 nan 8.270 nan 0.000 0.438 21 R N 0.717 121.207 120.500 -0.016 0.000 3.923 21 R HA -0.222 4.118 4.340 0.000 0.000 0.400 21 R C 0.392 176.685 176.300 -0.012 0.000 0.241 21 R CA 1.753 57.843 56.100 -0.016 0.000 1.284 21 R CB -1.534 28.755 30.300 -0.020 0.000 1.006 21 R HN 0.841 nan 8.270 nan 0.000 0.559 22 D N 1.611 122.006 120.400 -0.009 0.000 2.348 22 D HA 0.161 4.801 4.640 0.000 0.000 0.216 22 D C 0.489 176.785 176.300 -0.006 0.000 0.970 22 D CA 1.032 55.032 54.000 -0.001 0.000 0.889 22 D CB -0.278 40.528 40.800 0.011 0.000 0.912 22 D HN 0.566 nan 8.370 nan 0.000 0.524 23 A N 1.378 124.188 122.820 -0.017 0.000 2.546 23 A HA 0.293 4.614 4.320 0.000 0.000 0.243 23 A C 0.640 178.202 177.584 -0.038 0.000 1.063 23 A CA 0.183 52.198 52.037 -0.036 0.000 0.757 23 A CB -0.090 18.880 19.000 -0.050 0.000 0.991 23 A HN 0.298 nan 8.150 nan 0.000 0.503 24 R N 1.269 121.741 120.500 -0.047 0.000 2.680 24 R HA 0.701 5.041 4.340 0.000 0.000 0.269 24 R C -1.724 174.546 176.300 -0.050 0.000 1.026 24 R CA -0.806 55.273 56.100 -0.036 0.000 0.889 24 R CB 0.952 31.246 30.300 -0.010 0.000 1.241 24 R HN 0.407 nan 8.270 nan 0.000 0.463 25 I N 2.854 123.407 120.570 -0.028 0.000 2.321 25 I HA 0.248 4.418 4.170 0.000 0.000 0.291 25 I C 0.384 176.522 176.117 0.035 0.000 0.998 25 I CA -0.676 60.621 61.300 -0.006 0.000 1.227 25 I CB 1.905 39.925 38.000 0.032 0.000 1.368 25 I HN 0.892 nan 8.210 nan 0.000 0.466 26 S N 3.375 119.101 115.700 0.043 0.000 2.600 26 S HA 0.093 4.563 4.470 0.000 0.000 0.265 26 S C 1.300 175.946 174.600 0.077 0.000 1.325 26 S CA -0.181 58.050 58.200 0.053 0.000 1.002 26 S CB 1.391 64.620 63.200 0.048 0.000 0.921 26 S HN 0.745 nan 8.310 nan 0.000 0.554 27 S N 0.973 116.713 115.700 0.066 0.000 2.419 27 S HA -0.188 4.282 4.470 0.000 0.000 0.233 27 S C 1.261 175.913 174.600 0.087 0.000 1.016 27 S CA 0.954 59.198 58.200 0.073 0.000 0.974 27 S CB -0.948 62.284 63.200 0.053 0.000 0.786 27 S HN 0.931 nan 8.310 nan 0.000 0.492 28 N N 0.934 119.683 118.700 0.081 0.000 2.346 28 N HA 0.217 4.957 4.740 0.000 0.000 0.225 28 N C 0.666 176.242 175.510 0.109 0.000 1.144 28 N CA 0.800 53.901 53.050 0.086 0.000 0.837 28 N CB -0.321 38.205 38.487 0.065 0.000 1.069 28 N HN 0.656 nan 8.380 nan 0.000 0.487 29 S N -1.782 114.002 115.700 0.141 0.000 3.018 29 S HA -0.174 4.296 4.470 0.000 0.000 0.274 29 S C 0.148 174.882 174.600 0.224 0.000 1.300 29 S CA 0.930 59.235 58.200 0.176 0.000 1.179 29 S CB -2.514 nan 63.200 nan 0.000 1.427 29 S HN 1.048 nan 8.310 nan 0.000 0.668 30 V N -0.407 119.611 119.914 0.172 0.000 2.612 30 V HA 0.909 5.029 4.120 0.000 0.000 0.301 30 V C 0.225 176.353 176.094 0.056 0.000 1.046 30 V CA -0.916 61.491 62.300 0.178 0.000 0.946 30 V CB 1.726 33.612 31.823 0.105 0.000 1.003 30 V HN 1.180 nan 8.190 nan 0.000 0.459 31 L N 4.541 125.701 121.223 -0.105 0.000 2.268 31 L HA 0.506 4.846 4.340 0.000 0.000 0.289 31 L C 0.204 176.946 176.870 -0.212 0.000 1.064 31 L CA 0.350 54.965 54.840 -0.375 0.000 0.824 31 L CB 0.098 41.572 42.059 -0.975 0.000 1.202 31 L HN 0.843 nan 8.230 nan 0.000 0.433 32 E N 5.793 125.919 120.200 -0.123 0.000 2.046 32 E HA 0.134 4.484 4.350 0.000 0.000 0.279 32 E C 0.772 177.337 176.600 -0.060 0.000 0.989 32 E CA -0.196 56.168 56.400 -0.060 0.000 0.798 32 E CB 1.073 30.762 29.700 -0.018 0.000 1.086 32 E HN 0.719 nan 8.360 nan 0.000 0.399 33 L N 1.818 123.011 121.223 -0.050 0.000 2.056 33 L HA -0.079 4.261 4.340 0.000 0.000 0.207 33 L C 1.417 178.300 176.870 0.021 0.000 1.078 33 L CA 1.081 55.900 54.840 -0.033 0.000 0.749 33 L CB -0.422 41.616 42.059 -0.035 0.000 0.901 33 L HN 0.492 nan 8.230 nan 0.000 0.433 34 T N -2.966 111.640 114.554 0.087 0.000 2.918 34 T HA 0.272 4.622 4.350 0.000 0.000 0.286 34 T C -0.228 174.520 174.700 0.080 0.000 1.026 34 T CA -0.941 61.224 62.100 0.110 0.000 1.031 34 T CB 2.110 71.119 68.868 0.235 0.000 1.046 34 T HN -0.079 nan 8.240 nan 0.000 0.479 35 K N 0.826 121.271 120.400 0.075 0.000 2.491 35 K HA 0.272 4.593 4.320 0.000 0.000 0.279 35 K C -0.928 175.714 176.600 0.071 0.000 1.026 35 K CA -0.146 56.181 56.287 0.067 0.000 1.070 35 K CB 0.139 32.683 32.500 0.074 0.000 0.887 35 K HN 0.518 nan 8.250 nan 0.000 0.481 36 V N 6.198 126.144 119.914 0.053 0.000 2.488 36 V HA 0.320 4.440 4.120 0.000 0.000 0.293 36 V C -1.061 175.059 176.094 0.044 0.000 1.027 36 V CA -0.719 61.608 62.300 0.046 0.000 0.862 36 V CB 1.650 33.488 31.823 0.025 0.000 1.008 36 V HN 0.499 nan 8.190 nan 0.000 0.428 37 V N 3.555 123.501 119.914 0.052 0.000 2.370 37 V HA 0.619 4.739 4.120 0.000 0.000 0.283 37 V C 0.272 176.390 176.094 0.041 0.000 1.023 37 V CA 0.081 62.409 62.300 0.046 0.000 0.857 37 V CB 0.604 32.458 31.823 0.052 0.000 0.985 37 V HN 1.073 nan 8.190 nan 0.000 0.443 38 N N 3.924 122.643 118.700 0.032 0.000 2.738 38 N HA -0.171 4.569 4.740 0.000 0.000 0.249 38 N C 1.066 176.591 175.510 0.025 0.000 1.047 38 N CA 0.633 53.699 53.050 0.028 0.000 0.707 38 N CB -1.188 37.317 38.487 0.029 0.000 0.937 38 N HN 1.923 nan 8.380 nan 0.000 0.545 39 G N -2.021 106.791 108.800 0.020 0.000 2.168 39 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 39 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 39 G C 0.021 174.921 174.900 -0.000 0.000 0.977 39 G CA 0.479 45.584 45.100 0.008 0.000 0.659 39 G HN 0.480 nan 8.290 nan 0.000 0.533 40 V N 2.206 122.133 119.914 0.022 0.000 2.487 40 V HA 0.559 4.679 4.120 0.000 0.000 0.298 40 V C -1.836 174.293 176.094 0.057 0.000 1.028 40 V CA -1.684 60.636 62.300 0.034 0.000 0.860 40 V CB 2.399 34.282 31.823 0.100 0.000 0.991 40 V HN 0.168 nan 8.190 nan 0.000 0.427 41 P HA 0.261 nan 4.420 nan 0.000 0.275 41 P C -0.333 177.066 177.300 0.166 0.000 1.227 41 P CA 0.080 63.224 63.100 0.074 0.000 0.781 41 P CB 1.190 32.897 31.700 0.012 0.000 0.906 42 T N 0.079 114.740 114.554 0.178 0.000 2.952 42 T HA 0.583 4.933 4.350 0.000 0.000 0.286 42 T C 0.224 175.127 174.700 0.339 0.000 1.024 42 T CA -0.723 61.525 62.100 0.246 0.000 1.029 42 T CB 0.879 69.888 68.868 0.235 0.000 1.094 42 T HN 0.517 nan 8.240 nan 0.000 0.515 43 W N 1.310 122.649 121.300 0.064 0.000 2.030 43 W HA 0.464 5.124 4.660 0.000 0.000 0.412 43 W C 0.377 176.914 176.519 0.029 0.000 1.715 43 W CA -1.318 56.054 57.345 0.046 0.000 1.895 43 W CB -1.477 27.997 29.460 0.023 0.000 1.381 43 W HN 0.886 nan 8.180 nan 0.000 0.717 44 N N -0.137 118.431 118.700 -0.220 0.000 2.721 44 N HA -0.243 4.498 4.740 0.000 0.000 0.249 44 N C -1.223 174.204 175.510 -0.139 0.000 1.072 44 N CA 1.241 54.055 53.050 -0.393 0.000 0.710 44 N CB -1.304 36.705 38.487 -0.795 0.000 0.993 44 N HN 0.690 nan 8.380 nan 0.000 0.547 45 S N -0.681 115.004 115.700 -0.025 0.000 2.513 45 S HA 0.818 5.288 4.470 0.000 0.000 0.299 45 S C -0.747 173.857 174.600 0.007 0.000 1.087 45 S CA 0.033 58.242 58.200 0.013 0.000 1.012 45 S CB 1.452 64.697 63.200 0.075 0.000 1.044 45 S HN 0.247 nan 8.310 nan 0.000 0.485 46 T N 2.545 117.095 114.554 -0.006 0.000 2.993 46 T HA 0.739 5.089 4.350 0.000 0.000 0.312 46 T C -0.411 174.280 174.700 -0.015 0.000 1.115 46 T CA -0.698 61.393 62.100 -0.016 0.000 1.027 46 T CB 1.570 70.418 68.868 -0.033 0.000 1.116 46 T HN 0.920 nan 8.240 nan 0.000 0.464 47 G N 1.880 110.669 108.800 -0.020 0.000 2.720 47 G HA2 0.738 4.698 3.960 0.000 0.000 0.295 47 G HA3 0.738 4.698 3.960 0.000 0.000 0.295 47 G C -1.720 173.167 174.900 -0.021 0.000 1.437 47 G CA -0.933 44.155 45.100 -0.019 0.000 0.886 47 G HN 0.653 nan 8.290 nan 0.000 0.509 48 R N -0.599 119.897 120.500 -0.007 0.000 2.836 48 R HA 0.854 5.194 4.340 0.000 0.000 0.269 48 R C -0.956 175.363 176.300 0.032 0.000 1.010 48 R CA -0.912 55.210 56.100 0.035 0.000 0.930 48 R CB 2.609 32.947 30.300 0.062 0.000 1.218 48 R HN 0.898 nan 8.270 nan 0.000 0.473 49 A N 2.126 124.987 122.820 0.068 0.000 2.402 49 A HA 0.565 4.885 4.320 0.000 0.000 0.291 49 A C -1.441 176.176 177.584 0.055 0.000 1.051 49 A CA -0.658 51.396 52.037 0.029 0.000 0.716 49 A CB 1.066 20.043 19.000 -0.039 0.000 1.223 49 A HN 0.329 nan 8.150 nan 0.000 0.425 50 L N 1.729 122.978 121.223 0.044 0.000 2.342 50 L HA 0.424 4.764 4.340 0.000 0.000 0.271 50 L C -0.303 176.635 176.870 0.114 0.000 1.008 50 L CA -0.624 54.232 54.840 0.026 0.000 0.818 50 L CB 1.299 43.337 42.059 -0.035 0.000 1.296 50 L HN 0.816 nan 8.230 nan 0.000 0.427 51 Y N 1.243 121.556 120.300 0.021 0.000 2.442 51 Y HA 0.221 4.771 4.550 0.000 0.000 0.330 51 Y C 1.234 177.051 175.900 -0.139 0.000 1.129 51 Y CA 0.125 58.153 58.100 -0.121 0.000 1.365 51 Y CB 1.381 39.620 38.460 -0.367 0.000 1.233 51 Y HN 0.763 nan 8.280 nan 0.000 0.529 52 A N 5.776 128.206 122.820 -0.650 0.000 1.978 52 A HA -0.117 4.203 4.320 0.000 0.000 0.220 52 A C 0.845 178.154 177.584 -0.459 0.000 1.170 52 A CA 1.261 53.013 52.037 -0.476 0.000 0.636 52 A CB -0.412 18.347 19.000 -0.402 0.000 0.810 52 A HN 0.710 nan 8.150 nan 0.000 0.448 53 K N 0.416 120.392 120.400 -0.707 0.000 2.138 53 K HA 0.404 4.724 4.320 0.000 0.000 0.263 53 K C -2.810 173.747 176.600 -0.071 0.000 0.965 53 K CA -2.283 53.820 56.287 -0.305 0.000 0.868 53 K CB 1.335 33.698 32.500 -0.228 0.000 1.083 53 K HN 0.123 nan 8.250 nan 0.000 0.443 54 P HA 0.032 nan 4.420 nan 0.000 0.274 54 P C -0.623 176.708 177.300 0.052 0.000 1.231 54 P CA -0.436 62.661 63.100 -0.005 0.000 0.790 54 P CB 0.999 32.679 31.700 -0.033 0.000 0.951 55 V N -0.014 119.927 119.914 0.046 0.000 2.628 55 V HA 0.445 4.565 4.120 0.000 0.000 0.306 55 V C -0.350 175.784 176.094 0.067 0.000 1.045 55 V CA -0.989 61.363 62.300 0.087 0.000 0.905 55 V CB 1.685 33.572 31.823 0.105 0.000 0.997 55 V HN 0.505 nan 8.190 nan 0.000 0.436 56 Q N 2.008 121.857 119.800 0.082 0.000 2.322 56 Q HA 0.426 4.766 4.340 0.000 0.000 0.256 56 Q C 0.650 176.730 176.000 0.133 0.000 0.960 56 Q CA -0.206 55.632 55.803 0.058 0.000 0.934 56 Q CB 1.811 30.566 28.738 0.028 0.000 1.200 56 Q HN 1.033 nan 8.270 nan 0.000 0.435 57 V N 2.755 122.772 119.914 0.172 0.000 3.174 57 V HA 0.255 4.375 4.120 0.000 0.000 0.254 57 V C 0.244 176.593 176.094 0.425 0.000 1.120 57 V CA 0.048 62.529 62.300 0.302 0.000 1.114 57 V CB -0.509 31.506 31.823 0.321 0.000 0.756 57 V HN 0.706 nan 8.190 nan 0.000 0.467 58 W N -0.395 120.965 121.300 0.099 0.000 3.146 58 W HA 0.689 5.349 4.660 0.000 0.000 0.319 58 W C -2.479 174.081 176.519 0.068 0.000 1.258 58 W CA -1.152 56.247 57.345 0.091 0.000 1.189 58 W CB 1.381 30.896 29.460 0.091 0.000 1.412 58 W HN 0.051 nan 8.180 nan 0.000 0.567 59 D N 0.814 121.325 120.400 0.186 0.000 2.481 59 D HA 0.265 4.905 4.640 0.000 0.000 0.246 59 D C 0.820 177.156 176.300 0.060 0.000 1.109 59 D CA -0.257 53.727 54.000 -0.026 0.000 0.845 59 D CB 2.464 43.288 40.800 0.039 0.000 1.160 59 D HN 0.379 nan 8.370 nan 0.000 0.534 60 S N 2.243 117.825 115.700 -0.196 0.000 2.419 60 S HA -0.148 4.322 4.470 0.000 0.000 0.235 60 S C 1.530 176.178 174.600 0.080 0.000 1.019 60 S CA 1.894 60.083 58.200 -0.018 0.000 0.982 60 S CB -0.021 63.071 63.200 -0.179 0.000 0.789 60 S HN 0.623 nan 8.310 nan 0.000 0.490 61 T N 0.961 115.534 114.554 0.032 0.000 2.770 61 T HA -0.056 4.294 4.350 0.000 0.000 0.263 61 T C 2.081 176.822 174.700 0.069 0.000 1.039 61 T CA 1.841 63.966 62.100 0.042 0.000 1.142 61 T CB -0.606 68.272 68.868 0.017 0.000 0.868 61 T HN 0.793 nan 8.240 nan 0.000 0.435 62 T N -1.667 112.938 114.554 0.085 0.000 3.037 62 T HA 0.399 4.749 4.350 0.000 0.000 0.252 62 T C 1.902 176.676 174.700 0.124 0.000 1.073 62 T CA 0.924 63.079 62.100 0.091 0.000 1.091 62 T CB -0.011 68.907 68.868 0.082 0.000 0.935 62 T HN 0.513 nan 8.240 nan 0.000 0.488 63 G N 1.687 110.602 108.800 0.191 0.000 2.179 63 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 63 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 63 G C -0.081 174.946 174.900 0.212 0.000 0.977 63 G CA -0.005 45.230 45.100 0.225 0.000 0.641 63 G HN 0.690 nan 8.290 nan 0.000 0.533 64 N N -0.308 118.513 118.700 0.202 0.000 2.508 64 N HA 0.440 5.180 4.740 0.000 0.000 0.264 64 N C -0.118 175.548 175.510 0.260 0.000 1.216 64 N CA -0.018 53.141 53.050 0.181 0.000 0.943 64 N CB 1.462 40.033 38.487 0.140 0.000 1.113 64 N HN 0.108 nan 8.380 nan 0.000 0.447 65 V N 1.108 121.153 119.914 0.219 0.000 2.628 65 V HA 0.566 4.686 4.120 0.000 0.000 0.306 65 V C 0.215 176.469 176.094 0.267 0.000 1.045 65 V CA -0.918 61.549 62.300 0.279 0.000 0.905 65 V CB 1.539 33.496 31.823 0.223 0.000 0.997 65 V HN 0.768 nan 8.190 nan 0.000 0.436 66 A N 2.965 125.979 122.820 0.323 0.000 2.332 66 A HA 0.700 5.020 4.320 0.000 0.000 0.258 66 A C 0.307 178.114 177.584 0.372 0.000 1.087 66 A CA -0.131 52.089 52.037 0.304 0.000 0.802 66 A CB 0.509 19.700 19.000 0.318 0.000 1.042 66 A HN 0.750 nan 8.150 nan 0.000 0.489 67 S N -0.270 115.585 115.700 0.258 0.000 2.537 67 S HA 0.819 5.289 4.470 0.000 0.000 0.301 67 S C -0.807 173.921 174.600 0.213 0.000 1.092 67 S CA -0.277 58.027 58.200 0.173 0.000 1.048 67 S CB 0.842 64.053 63.200 0.017 0.000 1.053 67 S HN 0.873 nan 8.310 nan 0.000 0.501 68 F N -0.090 119.914 119.950 0.090 0.000 2.711 68 F HA 0.817 5.344 4.527 0.000 0.000 0.313 68 F C -0.983 174.719 175.800 -0.163 0.000 1.141 68 F CA -0.998 56.929 58.000 -0.122 0.000 0.941 68 F CB 1.319 40.220 39.000 -0.165 0.000 1.349 68 F HN 0.528 nan 8.300 nan 0.000 0.464 69 E N 0.660 120.834 120.200 -0.043 0.000 2.304 69 E HA 0.504 4.854 4.350 0.000 0.000 0.277 69 E C -1.970 174.557 176.600 -0.121 0.000 0.898 69 E CA -0.610 55.737 56.400 -0.089 0.000 0.764 69 E CB 2.398 32.007 29.700 -0.152 0.000 1.216 69 E HN 0.936 nan 8.360 nan 0.000 0.419 70 T N 3.153 117.726 114.554 0.032 0.000 2.912 70 T HA 0.611 4.961 4.350 0.000 0.000 0.299 70 T C -1.361 173.436 174.700 0.163 0.000 1.052 70 T CA -0.547 61.633 62.100 0.133 0.000 0.996 70 T CB 0.965 70.017 68.868 0.306 0.000 1.070 70 T HN 0.464 nan 8.240 nan 0.000 0.465 71 R N 2.545 123.208 120.500 0.272 0.000 2.686 71 R HA 0.794 5.134 4.340 0.000 0.000 0.283 71 R C -1.301 175.288 176.300 0.482 0.000 0.978 71 R CA -0.729 55.483 56.100 0.186 0.000 0.897 71 R CB 1.706 32.041 30.300 0.060 0.000 1.192 71 R HN 0.646 nan 8.270 nan 0.000 0.457 72 F N -2.061 118.014 119.950 0.208 0.000 2.713 72 F HA 0.660 5.187 4.527 0.000 0.000 0.311 72 F C -1.217 174.631 175.800 0.079 0.000 1.141 72 F CA -0.993 57.154 58.000 0.244 0.000 0.939 72 F CB 1.696 40.898 39.000 0.336 0.000 1.325 72 F HN 0.211 nan 8.300 nan 0.000 0.453 73 S N 1.357 117.220 115.700 0.272 0.000 2.500 73 S HA 0.826 5.297 4.470 0.000 0.000 0.301 73 S C -1.307 173.400 174.600 0.179 0.000 1.092 73 S CA -0.592 57.631 58.200 0.039 0.000 1.030 73 S CB 1.470 64.674 63.200 0.006 0.000 1.031 73 S HN 0.746 nan 8.310 nan 0.000 0.483 74 F N -0.109 119.846 119.950 0.008 0.000 2.675 74 F HA 0.914 5.441 4.527 0.000 0.000 0.324 74 F C -0.511 175.291 175.800 0.004 0.000 1.106 74 F CA -1.104 56.898 58.000 0.003 0.000 0.970 74 F CB 1.305 40.302 39.000 -0.005 0.000 1.385 74 F HN 0.437 nan 8.300 nan 0.000 0.489 75 S N 1.045 117.010 115.700 0.440 0.000 2.572 75 S HA 0.758 5.228 4.470 0.000 0.000 0.274 75 S C -1.609 173.188 174.600 0.328 0.000 1.150 75 S CA -0.565 57.813 58.200 0.297 0.000 0.944 75 S CB 0.903 64.178 63.200 0.126 0.000 1.071 75 S HN 0.677 nan 8.310 nan 0.000 0.479 76 I N 4.370 125.130 120.570 0.317 0.000 2.411 76 I HA 0.478 4.648 4.170 0.000 0.000 0.284 76 I C 0.009 176.176 176.117 0.083 0.000 1.012 76 I CA -0.568 60.834 61.300 0.169 0.000 1.119 76 I CB 1.603 39.757 38.000 0.257 0.000 1.261 76 I HN 0.441 nan 8.210 nan 0.000 0.448 77 R N 5.969 126.464 120.500 -0.009 0.000 2.338 77 R HA 0.449 4.789 4.340 0.000 0.000 0.317 77 R C -0.915 175.332 176.300 -0.089 0.000 0.968 77 R CA -0.509 55.567 56.100 -0.039 0.000 0.849 77 R CB 1.283 31.549 30.300 -0.057 0.000 1.128 77 R HN 0.598 nan 8.270 nan 0.000 0.448 78 Q N 5.248 124.999 119.800 -0.081 0.000 2.508 78 Q HA 0.229 4.569 4.340 0.000 0.000 0.247 78 Q C -1.900 173.992 176.000 -0.181 0.000 1.047 78 Q CA -1.823 53.918 55.803 -0.103 0.000 0.783 78 Q CB 2.034 30.758 28.738 -0.022 0.000 1.172 78 Q HN 0.495 nan 8.270 nan 0.000 0.515 79 P HA -0.124 nan 4.420 nan 0.000 0.217 79 P C -0.504 176.495 177.300 -0.501 0.000 1.150 79 P CA 1.104 63.860 63.100 -0.573 0.000 0.832 79 P CB 0.305 31.395 31.700 -1.016 0.000 0.787 80 F N -0.100 119.845 119.950 -0.010 0.000 2.308 80 F HA 0.327 4.854 4.527 0.000 0.000 0.370 80 F C -1.267 174.527 175.800 -0.010 0.000 1.100 80 F CA -2.972 55.017 58.000 -0.020 0.000 1.108 80 F CB 0.355 39.334 39.000 -0.036 0.000 1.293 80 F HN -0.067 nan 8.300 nan 0.000 0.478 81 P HA -0.087 nan 4.420 nan 0.000 0.219 81 P C -0.022 177.320 177.300 0.071 0.000 1.150 81 P CA 1.010 64.155 63.100 0.076 0.000 0.814 81 P CB 0.555 32.283 31.700 0.045 0.000 0.787 82 R N 0.237 120.774 120.500 0.061 0.000 2.637 82 R HA 0.339 4.679 4.340 0.000 0.000 0.291 82 R C -1.654 174.612 176.300 -0.056 0.000 0.963 82 R CA -1.800 54.301 56.100 0.002 0.000 0.901 82 R CB 1.407 31.701 30.300 -0.010 0.000 1.160 82 R HN -0.040 nan 8.270 nan 0.000 0.457 83 P HA -0.036 nan 4.420 nan 0.000 0.226 83 P C -0.836 176.397 177.300 -0.111 0.000 1.161 83 P CA 0.974 63.948 63.100 -0.210 0.000 0.804 83 P CB 0.519 31.992 31.700 -0.378 0.000 0.829 84 H N -3.134 116.013 119.070 0.129 0.000 3.159 84 H HA 0.376 4.932 4.556 0.000 0.000 0.313 84 H C -3.412 172.045 175.328 0.214 0.000 1.071 84 H CA -2.052 54.102 56.048 0.177 0.000 1.451 84 H CB 0.283 30.197 29.762 0.254 0.000 2.075 84 H HN -0.200 nan 8.280 nan 0.000 0.443 85 P HA 0.465 nan 4.420 nan 0.000 0.272 85 P C -0.758 176.739 177.300 0.329 0.000 1.230 85 P CA 0.043 63.304 63.100 0.270 0.000 0.788 85 P CB 1.030 32.836 31.700 0.177 0.000 0.949 86 A N 1.030 124.005 122.820 0.259 0.000 2.608 86 A HA 0.415 4.735 4.320 0.000 0.000 0.292 86 A C -0.324 177.413 177.584 0.255 0.000 1.066 86 A CA -0.369 51.794 52.037 0.210 0.000 0.676 86 A CB 0.898 19.866 19.000 -0.053 0.000 1.277 86 A HN 0.461 nan 8.150 nan 0.000 0.413 87 D N -0.240 120.316 120.400 0.261 0.000 2.469 87 D HA 0.412 5.052 4.640 0.000 0.000 0.240 87 D C 0.808 177.333 176.300 0.375 0.000 1.087 87 D CA 1.571 55.697 54.000 0.210 0.000 0.876 87 D CB 1.419 42.233 40.800 0.023 0.000 1.160 87 D HN 1.385 nan 8.370 nan 0.000 0.497 88 G N 0.805 109.812 108.800 0.344 0.000 2.347 88 G HA2 0.245 4.205 3.960 0.000 0.000 0.341 88 G HA3 0.245 4.205 3.960 0.000 0.000 0.341 88 G C -1.865 172.968 174.900 -0.111 0.000 1.287 88 G CA -0.483 44.786 45.100 0.281 0.000 0.984 88 G HN 0.174 nan 8.290 nan 0.000 0.526 89 L N -1.988 119.154 121.223 -0.135 0.000 2.376 89 L HA 1.013 5.353 4.340 0.000 0.000 0.258 89 L C 0.065 176.816 176.870 -0.199 0.000 1.013 89 L CA -1.101 53.605 54.840 -0.225 0.000 0.822 89 L CB 1.822 43.778 42.059 -0.172 0.000 1.388 89 L HN 2.000 nan 8.230 nan 0.000 0.413 90 V N -1.274 118.557 119.914 -0.139 0.000 3.130 90 V HA 0.721 4.842 4.120 0.000 0.000 0.310 90 V C -1.287 174.922 176.094 0.192 0.000 1.158 90 V CA -0.621 61.665 62.300 -0.024 0.000 1.029 90 V CB 1.923 33.585 31.823 -0.268 0.000 1.057 90 V HN 0.992 nan 8.190 nan 0.000 0.436 91 F N 4.940 124.961 119.950 0.119 0.000 2.458 91 F HA 0.911 5.439 4.527 0.000 0.000 0.336 91 F C -0.964 174.884 175.800 0.080 0.000 1.114 91 F CA -1.478 56.460 58.000 -0.105 0.000 0.987 91 F CB 1.521 40.510 39.000 -0.017 0.000 1.130 91 F HN 0.770 nan 8.300 nan 0.000 0.458 92 F N 5.303 124.623 119.950 -1.050 0.000 2.643 92 F HA 0.830 5.357 4.527 0.000 0.000 0.314 92 F C -1.988 173.388 175.800 -0.706 0.000 1.096 92 F CA -2.044 55.562 58.000 -0.655 0.000 0.953 92 F CB 1.165 39.960 39.000 -0.341 0.000 1.345 92 F HN 0.291 nan 8.300 nan 0.000 0.468 93 I N 2.085 122.462 120.570 -0.322 0.000 2.466 93 I HA 0.815 4.985 4.170 0.000 0.000 0.289 93 I C -0.527 175.633 176.117 0.071 0.000 1.026 93 I CA -0.923 60.206 61.300 -0.284 0.000 1.078 93 I CB 1.577 39.495 38.000 -0.137 0.000 1.249 93 I HN 1.055 nan 8.210 nan 0.000 0.429 94 A N 6.879 129.710 122.820 0.018 0.000 2.588 94 A HA 0.888 5.208 4.320 0.000 0.000 0.290 94 A C -2.994 174.601 177.584 0.018 0.000 1.136 94 A CA -1.551 50.588 52.037 0.170 0.000 0.681 94 A CB 1.615 20.823 19.000 0.347 0.000 1.282 94 A HN 0.371 nan 8.150 nan 0.000 0.421 95 P HA 0.266 nan 4.420 nan 0.000 0.270 95 P C -2.503 174.730 177.300 -0.113 0.000 1.223 95 P CA -0.672 62.400 63.100 -0.046 0.000 0.785 95 P CB -0.067 31.609 31.700 -0.041 0.000 0.923 96 P HA 0.054 nan 4.420 nan 0.000 0.274 96 P C -0.533 176.697 177.300 -0.117 0.000 1.237 96 P CA -0.087 62.952 63.100 -0.102 0.000 0.793 96 P CB 0.218 31.872 31.700 -0.078 0.000 0.977 97 N N -2.292 116.341 118.700 -0.111 0.000 2.780 97 N HA -0.115 4.625 4.740 0.000 0.000 0.248 97 N C -0.052 175.374 175.510 -0.139 0.000 1.102 97 N CA 0.456 53.444 53.050 -0.104 0.000 0.697 97 N CB -1.569 36.869 38.487 -0.082 0.000 1.028 97 N HN 0.665 nan 8.380 nan 0.000 0.554 98 T N -2.692 111.741 114.554 -0.200 0.000 2.847 98 T HA 0.421 4.771 4.350 0.000 0.000 0.279 98 T C 0.066 174.688 174.700 -0.130 0.000 0.984 98 T CA -0.617 61.304 62.100 -0.298 0.000 0.988 98 T CB 2.108 70.531 68.868 -0.741 0.000 1.040 98 T HN -0.027 nan 8.240 nan 0.000 0.528 99 Q N 0.591 120.357 119.800 -0.057 0.000 2.297 99 Q HA 0.372 4.712 4.340 0.000 0.000 0.268 99 Q C -0.281 175.738 176.000 0.032 0.000 1.045 99 Q CA -0.646 55.153 55.803 -0.007 0.000 0.861 99 Q CB 1.776 30.512 28.738 -0.003 0.000 1.344 99 Q HN 0.817 nan 8.270 nan 0.000 0.452 100 T N 1.349 115.903 114.554 0.001 0.000 2.871 100 T HA 0.171 4.521 4.350 0.000 0.000 0.296 100 T C 0.654 175.340 174.700 -0.023 0.000 0.998 100 T CA 0.346 62.435 62.100 -0.018 0.000 1.162 100 T CB 0.292 69.141 68.868 -0.032 0.000 0.947 100 T HN 0.643 nan 8.240 nan 0.000 0.536 101 G N 2.015 110.786 108.800 -0.048 0.000 2.504 101 G HA2 0.370 4.330 3.960 0.000 0.000 0.257 101 G HA3 0.370 4.330 3.960 0.000 0.000 0.257 101 G C -0.076 174.770 174.900 -0.091 0.000 1.451 101 G CA -0.548 44.490 45.100 -0.104 0.000 1.059 101 G HN 0.683 nan 8.290 nan 0.000 0.550 102 E N -1.012 119.122 120.200 -0.110 0.000 2.383 102 E HA 0.439 4.789 4.350 0.000 0.000 0.264 102 E C 0.968 177.598 176.600 0.050 0.000 1.050 102 E CA 0.614 56.994 56.400 -0.033 0.000 0.896 102 E CB 0.703 30.369 29.700 -0.057 0.000 0.982 102 E HN 0.500 nan 8.360 nan 0.000 0.424 103 G N 2.024 110.843 108.800 0.031 0.000 2.624 103 G HA2 0.464 4.424 3.960 0.000 0.000 0.217 103 G HA3 0.464 4.424 3.960 0.000 0.000 0.217 103 G C 0.628 175.521 174.900 -0.011 0.000 1.506 103 G CA -0.103 44.997 45.100 -0.001 0.000 1.072 103 G HN 0.944 nan 8.290 nan 0.000 0.568 104 G N -0.738 108.008 108.800 -0.090 0.000 2.614 104 G HA2 0.011 3.971 3.960 0.000 0.000 0.303 104 G HA3 0.011 3.971 3.960 0.000 0.000 0.303 104 G C 1.467 176.179 174.900 -0.314 0.000 1.270 104 G CA 1.029 46.021 45.100 -0.180 0.000 0.988 104 G HN 1.777 nan 8.290 nan 0.000 0.551 105 G N -1.413 107.151 108.800 -0.394 0.000 2.586 105 G HA2 0.134 4.094 3.960 0.000 0.000 0.215 105 G HA3 0.134 4.094 3.960 0.000 0.000 0.215 105 G C 1.179 175.561 174.900 -0.863 0.000 1.128 105 G CA 1.653 46.424 45.100 -0.547 0.000 0.774 105 G HN 0.590 nan 8.290 nan 0.000 0.543 106 Y N -1.202 118.871 120.300 -0.378 0.000 2.457 106 Y HA 0.314 4.864 4.550 0.000 0.000 0.263 106 Y C 1.042 176.817 175.900 -0.207 0.000 1.164 106 Y CA -1.669 56.263 58.100 -0.280 0.000 1.274 106 Y CB -0.212 38.217 38.460 -0.052 0.000 1.097 106 Y HN 0.159 nan 8.280 nan 0.000 0.523 107 F N -0.825 119.147 119.950 0.035 0.000 3.030 107 F HA -0.321 4.206 4.527 0.000 0.000 0.302 107 F C 1.713 177.427 175.800 -0.143 0.000 0.749 107 F CA 1.069 59.021 58.000 -0.081 0.000 1.040 107 F CB -1.790 37.140 39.000 -0.117 0.000 1.383 107 F HN 0.169 nan 8.300 nan 0.000 0.368 108 G N 0.152 108.968 108.800 0.027 0.000 2.157 108 G HA2 -0.310 3.650 3.960 0.000 0.000 0.248 108 G HA3 -0.310 3.650 3.960 0.000 0.000 0.248 108 G C 0.698 175.490 174.900 -0.180 0.000 0.979 108 G CA 0.402 45.462 45.100 -0.067 0.000 0.650 108 G HN 1.056 nan 8.290 nan 0.000 0.529 109 I N -3.836 116.588 120.570 -0.242 0.000 4.181 109 I HA 0.559 4.729 4.170 0.000 0.000 0.331 109 I C 0.564 176.430 176.117 -0.419 0.000 1.312 109 I CA -0.588 60.436 61.300 -0.460 0.000 1.146 109 I CB 0.469 37.940 38.000 -0.881 0.000 1.074 109 I HN 0.052 nan 8.210 nan 0.000 0.402 110 Y N 3.255 123.323 120.300 -0.386 0.000 2.328 110 Y HA 0.525 5.075 4.550 0.000 0.000 0.337 110 Y C -0.677 174.975 175.900 -0.414 0.000 0.966 110 Y CA -1.323 56.546 58.100 -0.385 0.000 1.136 110 Y CB 0.829 39.146 38.460 -0.238 0.000 1.170 110 Y HN 0.030 nan 8.280 nan 0.000 0.470 111 N N 8.473 126.597 118.700 -0.960 0.000 2.511 111 N HA 0.322 5.062 4.740 0.000 0.000 0.249 111 N C -2.396 172.564 175.510 -0.918 0.000 0.971 111 N CA -2.410 50.213 53.050 -0.712 0.000 0.938 111 N CB 1.999 40.246 38.487 -0.401 0.000 1.131 111 N HN 0.372 nan 8.380 nan 0.000 0.505 112 P HA -0.109 nan 4.420 nan 0.000 0.216 112 P C 0.968 178.066 177.300 -0.335 0.000 1.153 112 P CA 1.293 64.048 63.100 -0.575 0.000 0.858 112 P CB 0.164 31.664 31.700 -0.334 0.000 0.789 113 L N -5.129 115.941 121.223 -0.255 0.000 2.653 113 L HA 0.427 4.767 4.340 0.000 0.000 0.232 113 L C 0.632 177.418 176.870 -0.140 0.000 1.169 113 L CA 0.339 55.083 54.840 -0.159 0.000 0.951 113 L CB -0.131 41.861 42.059 -0.111 0.000 1.181 113 L HN -0.188 nan 8.230 nan 0.000 0.460 114 S N 0.199 115.784 115.700 -0.191 0.000 2.539 114 S HA 0.290 4.760 4.470 0.000 0.000 0.176 114 S C -2.652 171.848 174.600 -0.167 0.000 0.829 114 S CA -0.628 57.501 58.200 -0.119 0.000 0.990 114 S CB 0.096 63.260 63.200 -0.059 0.000 1.717 114 S HN 0.090 nan 8.310 nan 0.000 0.519 115 P HA 0.247 nan 4.420 nan 0.000 0.264 115 P C -0.938 176.306 177.300 -0.093 0.000 1.193 115 P CA 0.142 63.052 63.100 -0.316 0.000 0.763 115 P CB -0.079 31.495 31.700 -0.211 0.000 0.810 116 Y N 2.729 123.048 120.300 0.031 0.000 2.509 116 Y HA 0.750 5.300 4.550 0.000 0.000 0.341 116 Y C -2.574 173.423 175.900 0.163 0.000 1.038 116 Y CA -3.838 54.309 58.100 0.079 0.000 1.089 116 Y CB -0.126 38.377 38.460 0.072 0.000 1.241 116 Y HN 0.245 nan 8.280 nan 0.000 0.468 117 P HA 0.300 nan 4.420 nan 0.000 0.272 117 P C -1.104 176.424 177.300 0.380 0.000 1.230 117 P CA 0.233 63.443 63.100 0.183 0.000 0.788 117 P CB 0.895 32.665 31.700 0.117 0.000 0.949 118 F N -1.582 118.480 119.950 0.186 0.000 2.725 118 F HA 0.544 5.071 4.527 0.000 0.000 0.309 118 F C -2.232 173.650 175.800 0.138 0.000 1.132 118 F CA -1.323 56.799 58.000 0.202 0.000 0.957 118 F CB 0.461 39.629 39.000 0.279 0.000 1.286 118 F HN 0.062 nan 8.300 nan 0.000 0.440 119 V N 2.212 122.377 119.914 0.418 0.000 2.487 119 V HA 0.956 5.076 4.120 0.000 0.000 0.298 119 V C -0.366 175.977 176.094 0.415 0.000 1.028 119 V CA -0.159 62.324 62.300 0.304 0.000 0.860 119 V CB 1.087 33.019 31.823 0.181 0.000 0.991 119 V HN 1.352 nan 8.190 nan 0.000 0.427 120 A N 4.089 127.163 122.820 0.422 0.000 2.539 120 A HA 0.910 5.230 4.320 0.000 0.000 0.296 120 A C -1.431 176.309 177.584 0.260 0.000 1.073 120 A CA -0.586 51.646 52.037 0.325 0.000 0.700 120 A CB 2.227 21.386 19.000 0.265 0.000 1.296 120 A HN 0.624 nan 8.150 nan 0.000 0.405 121 V N 2.391 122.459 119.914 0.257 0.000 2.378 121 V HA 0.426 4.546 4.120 0.000 0.000 0.288 121 V C -0.099 175.969 176.094 -0.043 0.000 1.016 121 V CA -0.357 62.034 62.300 0.151 0.000 0.840 121 V CB 1.143 33.148 31.823 0.302 0.000 0.994 121 V HN 1.010 nan 8.190 nan 0.000 0.431 122 E N 4.108 124.165 120.200 -0.238 0.000 2.212 122 E HA 0.661 5.012 4.350 0.000 0.000 0.270 122 E C -1.595 174.619 176.600 -0.643 0.000 0.956 122 E CA -0.736 55.426 56.400 -0.397 0.000 0.825 122 E CB 1.831 31.320 29.700 -0.351 0.000 1.167 122 E HN 0.406 nan 8.360 nan 0.000 0.400 123 F N 1.526 121.443 119.950 -0.056 0.000 2.443 123 F HA 0.223 4.750 4.527 0.000 0.000 0.369 123 F C -0.327 175.521 175.800 0.080 0.000 1.090 123 F CA -0.917 57.154 58.000 0.118 0.000 1.129 123 F CB 1.210 40.210 39.000 0.001 0.000 1.367 123 F HN 0.437 nan 8.300 nan 0.000 0.465 124 D N 1.502 121.957 120.400 0.092 0.000 2.295 124 D HA 0.167 4.807 4.640 0.000 0.000 0.248 124 D C 1.005 177.281 176.300 -0.041 0.000 1.154 124 D CA 0.162 54.191 54.000 0.048 0.000 0.857 124 D CB 1.546 42.253 40.800 -0.156 0.000 1.117 124 D HN 0.569 nan 8.370 nan 0.000 0.468 125 T N 0.702 115.339 114.554 0.138 0.000 3.001 125 T HA 0.177 4.528 4.350 0.000 0.000 0.251 125 T C 0.433 175.213 174.700 0.133 0.000 1.040 125 T CA -0.378 61.786 62.100 0.107 0.000 0.985 125 T CB 0.016 69.009 68.868 0.208 0.000 1.011 125 T HN 0.226 nan 8.240 nan 0.000 0.509 126 F N 2.241 122.181 119.950 -0.017 0.000 2.507 126 F HA 0.602 5.129 4.527 0.000 0.000 0.325 126 F C -0.044 175.673 175.800 -0.139 0.000 1.116 126 F CA -1.753 56.199 58.000 -0.081 0.000 0.930 126 F CB 1.708 40.650 39.000 -0.098 0.000 1.146 126 F HN -0.162 nan 8.300 nan 0.000 0.447 127 R N 5.269 125.198 120.500 -0.952 0.000 2.248 127 R HA 0.252 4.592 4.340 0.000 0.000 0.337 127 R C -0.576 175.184 176.300 -0.899 0.000 1.106 127 R CA -0.094 55.582 56.100 -0.706 0.000 0.959 127 R CB -0.268 29.730 30.300 -0.504 0.000 1.075 127 R HN 0.810 nan 8.270 nan 0.000 0.480 128 N N -0.046 118.241 118.700 -0.688 0.000 2.322 128 N HA 0.007 4.747 4.740 0.000 0.000 0.270 128 N C 1.278 176.292 175.510 -0.828 0.000 1.286 128 N CA 0.260 52.781 53.050 -0.883 0.000 0.948 128 N CB 0.725 38.169 38.487 -1.737 0.000 1.164 128 N HN 0.519 nan 8.380 nan 0.000 0.551 129 T N -2.680 111.406 114.554 -0.781 0.000 2.833 129 T HA -0.149 4.201 4.350 0.000 0.000 0.269 129 T C 1.293 175.862 174.700 -0.218 0.000 1.054 129 T CA 1.166 63.048 62.100 -0.364 0.000 1.135 129 T CB -0.474 68.303 68.868 -0.151 0.000 0.869 129 T HN 0.781 nan 8.240 nan 0.000 0.466 130 W N 1.353 122.627 121.300 -0.044 0.000 3.256 130 W HA 0.509 5.170 4.660 0.000 0.000 0.269 130 W C -0.658 175.844 176.519 -0.030 0.000 1.310 130 W CA -1.229 56.096 57.345 -0.034 0.000 1.673 130 W CB -0.260 29.181 29.460 -0.032 0.000 1.115 130 W HN -0.084 nan 8.180 nan 0.000 0.686 131 D N 2.390 122.690 120.400 -0.168 0.000 2.229 131 D HA 0.295 4.935 4.640 0.000 0.000 0.249 131 D C -1.909 174.351 176.300 -0.066 0.000 1.027 131 D CA -1.549 52.433 54.000 -0.030 0.000 0.923 131 D CB 1.720 42.513 40.800 -0.012 0.000 1.174 131 D HN -0.132 nan 8.370 nan 0.000 0.443 132 P HA 0.203 nan 4.420 nan 0.000 0.301 132 P C -0.522 176.764 177.300 -0.024 0.000 1.309 132 P CA -0.607 62.431 63.100 -0.103 0.000 0.782 132 P CB 0.868 32.458 31.700 -0.183 0.000 1.282 133 Q N -0.396 119.397 119.800 -0.011 0.000 2.326 133 Q HA 0.127 4.467 4.340 0.000 0.000 0.314 133 Q C -0.029 176.056 176.000 0.142 0.000 1.091 133 Q CA 0.933 56.747 55.803 0.018 0.000 0.974 133 Q CB -0.446 28.292 28.738 0.000 0.000 1.220 133 Q HN 0.296 nan 8.270 nan 0.000 0.398 134 I N 0.272 120.858 120.570 0.028 0.000 2.910 134 I HA 0.702 4.872 4.170 0.000 0.000 0.310 134 I C -2.407 173.611 176.117 -0.165 0.000 1.043 134 I CA -2.747 58.519 61.300 -0.056 0.000 1.053 134 I CB 0.743 38.655 38.000 -0.147 0.000 1.242 134 I HN 0.435 nan 8.210 nan 0.000 0.452 135 P HA 0.389 nan 4.420 nan 0.000 0.274 135 P C -1.271 175.732 177.300 -0.496 0.000 1.246 135 P CA -0.005 62.763 63.100 -0.553 0.000 0.795 135 P CB 0.382 31.485 31.700 -0.995 0.000 1.006 136 H N -1.247 117.732 119.070 -0.153 0.000 3.042 136 H HA 0.494 5.050 4.556 0.000 0.000 0.346 136 H C -1.234 174.309 175.328 0.359 0.000 1.294 136 H CA -0.918 55.208 56.048 0.129 0.000 1.141 136 H CB 0.547 30.353 29.762 0.072 0.000 1.872 136 H HN 0.151 nan 8.280 nan 0.000 0.541 137 I N 1.154 122.022 120.570 0.497 0.000 2.428 137 I HA 0.533 4.703 4.170 0.000 0.000 0.296 137 I C 0.560 176.782 176.117 0.175 0.000 0.985 137 I CA -0.370 61.014 61.300 0.140 0.000 1.260 137 I CB 1.792 39.816 38.000 0.041 0.000 1.389 137 I HN 0.767 nan 8.210 nan 0.000 0.484 138 G N 5.733 114.563 108.800 0.050 0.000 2.706 138 G HA2 0.681 4.641 3.960 0.000 0.000 0.297 138 G HA3 0.681 4.641 3.960 0.000 0.000 0.297 138 G C -1.216 173.724 174.900 0.067 0.000 1.403 138 G CA -0.504 44.666 45.100 0.116 0.000 0.954 138 G HN 0.449 nan 8.290 nan 0.000 0.500 139 I N 1.960 122.588 120.570 0.096 0.000 2.330 139 I HA 0.265 4.435 4.170 0.000 0.000 0.289 139 I C -0.987 175.205 176.117 0.125 0.000 1.001 139 I CA -0.712 60.658 61.300 0.116 0.000 1.193 139 I CB 1.678 39.747 38.000 0.115 0.000 1.345 139 I HN 0.240 nan 8.210 nan 0.000 0.461 140 D N 6.646 127.146 120.400 0.168 0.000 2.278 140 D HA 0.410 5.050 4.640 0.000 0.000 0.245 140 D C -0.587 175.781 176.300 0.113 0.000 1.052 140 D CA -0.222 53.888 54.000 0.182 0.000 0.834 140 D CB 2.794 43.804 40.800 0.350 0.000 1.194 140 D HN 0.033 nan 8.370 nan 0.000 0.481 141 V N 3.649 123.527 119.914 -0.060 0.000 2.349 141 V HA 0.203 4.323 4.120 0.000 0.000 0.284 141 V C 0.379 176.200 176.094 -0.455 0.000 1.014 141 V CA -0.811 61.364 62.300 -0.207 0.000 0.826 141 V CB 1.002 32.767 31.823 -0.097 0.000 1.009 141 V HN 0.530 nan 8.190 nan 0.000 0.431 142 N N 1.655 119.753 118.700 -1.003 0.000 2.857 142 N HA -0.190 4.550 4.740 0.000 0.000 0.242 142 N C 0.215 175.288 175.510 -0.729 0.000 0.983 142 N CA 1.833 54.277 53.050 -1.010 0.000 0.934 142 N CB -0.633 37.613 38.487 -0.401 0.000 1.115 142 N HN 0.910 nan 8.380 nan 0.000 0.593 143 S N -1.478 113.893 115.700 -0.547 0.000 2.596 143 S HA 0.547 5.017 4.470 0.000 0.000 0.270 143 S C 0.514 175.125 174.600 0.017 0.000 1.155 143 S CA -0.138 57.917 58.200 -0.241 0.000 0.827 143 S CB 1.662 64.695 63.200 -0.278 0.000 1.130 143 S HN 0.364 nan 8.310 nan 0.000 0.467 144 V N 0.871 120.709 119.914 -0.127 0.000 3.633 144 V HA 0.543 4.663 4.120 0.000 0.000 0.283 144 V C 0.262 176.284 176.094 -0.119 0.000 1.305 144 V CA 0.235 62.532 62.300 -0.005 0.000 1.153 144 V CB -0.755 31.056 31.823 -0.021 0.000 0.950 144 V HN 0.645 nan 8.190 nan 0.000 0.432 145 I N 2.484 122.923 120.570 -0.218 0.000 2.241 145 I HA 0.249 4.419 4.170 0.000 0.000 0.294 145 I C 0.601 176.719 176.117 0.002 0.000 1.145 145 I CA -0.067 61.169 61.300 -0.107 0.000 1.261 145 I CB 0.308 38.219 38.000 -0.149 0.000 1.475 145 I HN 0.152 nan 8.210 nan 0.000 0.533 146 S N 2.911 118.662 115.700 0.085 0.000 2.554 146 S HA -0.079 4.391 4.470 0.000 0.000 0.290 146 S C 1.640 176.266 174.600 0.043 0.000 1.309 146 S CA 0.284 58.534 58.200 0.083 0.000 1.047 146 S CB 0.682 63.947 63.200 0.109 0.000 0.828 146 S HN 0.796 nan 8.310 nan 0.000 0.509 147 T N -0.756 113.823 114.554 0.041 0.000 3.014 147 T HA 0.194 4.544 4.350 0.000 0.000 0.263 147 T C 0.319 175.039 174.700 0.033 0.000 1.078 147 T CA 0.513 62.630 62.100 0.028 0.000 1.135 147 T CB -0.010 68.876 68.868 0.030 0.000 0.895 147 T HN 0.388 nan 8.240 nan 0.000 0.480 148 K N 1.085 121.512 120.400 0.045 0.000 2.542 148 K HA 0.572 4.892 4.320 0.000 0.000 0.259 148 K C -1.115 175.513 176.600 0.048 0.000 0.932 148 K CA -0.333 55.980 56.287 0.044 0.000 0.820 148 K CB 2.451 34.985 32.500 0.057 0.000 1.345 148 K HN 0.317 nan 8.250 nan 0.000 0.432 149 T N -1.585 112.987 114.554 0.030 0.000 2.864 149 T HA 0.803 5.153 4.350 0.000 0.000 0.299 149 T C -1.418 173.323 174.700 0.069 0.000 1.166 149 T CA -0.900 61.218 62.100 0.030 0.000 1.007 149 T CB 1.649 70.439 68.868 -0.130 0.000 1.219 149 T HN 0.339 nan 8.240 nan 0.000 0.506 150 V N 2.338 122.336 119.914 0.140 0.000 2.851 150 V HA 0.705 4.825 4.120 0.000 0.000 0.307 150 V C -2.781 173.465 176.094 0.254 0.000 1.129 150 V CA -2.193 60.216 62.300 0.181 0.000 0.932 150 V CB 2.616 34.566 31.823 0.212 0.000 1.024 150 V HN 0.983 nan 8.190 nan 0.000 0.426 151 P HA 0.455 nan 4.420 nan 0.000 0.276 151 P C -1.406 175.990 177.300 0.160 0.000 1.244 151 P CA -0.052 63.149 63.100 0.167 0.000 0.801 151 P CB 1.142 32.904 31.700 0.104 0.000 1.006 152 F N -2.234 117.639 119.950 -0.128 0.000 2.668 152 F HA 0.582 5.109 4.527 0.000 0.000 0.309 152 F C -1.337 174.332 175.800 -0.219 0.000 1.117 152 F CA -0.901 56.761 58.000 -0.563 0.000 0.951 152 F CB 0.840 39.243 39.000 -0.996 0.000 1.323 152 F HN 0.037 nan 8.300 nan 0.000 0.451 153 T N 4.093 118.650 114.554 0.005 0.000 2.749 153 T HA 0.471 4.821 4.350 0.000 0.000 0.287 153 T C -0.611 174.075 174.700 -0.024 0.000 0.970 153 T CA -0.358 61.728 62.100 -0.023 0.000 0.980 153 T CB 1.019 69.927 68.868 0.066 0.000 0.924 153 T HN 0.749 nan 8.240 nan 0.000 0.456 154 L N 3.411 124.581 121.223 -0.087 0.000 2.426 154 L HA 0.300 4.640 4.340 0.000 0.000 0.271 154 L C 0.225 176.863 176.870 -0.387 0.000 1.169 154 L CA -0.078 54.693 54.840 -0.114 0.000 0.836 154 L CB 0.515 42.639 42.059 0.108 0.000 1.112 154 L HN 0.501 nan 8.230 nan 0.000 0.465 155 D N 3.748 123.724 120.400 -0.708 0.000 2.468 155 D HA 0.049 4.689 4.640 0.000 0.000 0.218 155 D C -0.215 176.021 176.300 -0.107 0.000 1.155 155 D CA -0.228 53.540 54.000 -0.387 0.000 0.924 155 D CB -0.164 40.422 40.800 -0.357 0.000 1.029 155 D HN 0.446 nan 8.370 nan 0.000 0.515 156 N N 2.886 121.547 118.700 -0.065 0.000 2.332 156 N HA 0.025 4.765 4.740 0.000 0.000 0.274 156 N C 1.357 176.868 175.510 0.001 0.000 1.351 156 N CA 1.554 54.597 53.050 -0.012 0.000 0.875 156 N CB 0.278 38.750 38.487 -0.025 0.000 1.140 156 N HN 0.736 nan 8.380 nan 0.000 0.489 157 G N 1.838 110.656 108.800 0.029 0.000 2.245 157 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 157 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 157 G C 0.592 175.516 174.900 0.040 0.000 0.985 157 G CA 0.483 45.598 45.100 0.025 0.000 0.625 157 G HN 0.894 nan 8.290 nan 0.000 0.536 158 G N -0.672 108.159 108.800 0.051 0.000 2.588 158 G HA2 0.586 4.547 3.960 0.000 0.000 0.281 158 G HA3 0.586 4.547 3.960 0.000 0.000 0.281 158 G C 0.138 175.086 174.900 0.080 0.000 1.236 158 G CA -0.540 44.599 45.100 0.064 0.000 0.969 158 G HN 0.604 nan 8.290 nan 0.000 0.504 159 I N 0.452 121.052 120.570 0.051 0.000 2.428 159 I HA 0.501 4.671 4.170 0.000 0.000 0.296 159 I C 0.486 176.522 176.117 -0.135 0.000 0.985 159 I CA -0.510 60.762 61.300 -0.046 0.000 1.260 159 I CB 1.804 39.775 38.000 -0.049 0.000 1.389 159 I HN 0.493 nan 8.210 nan 0.000 0.484 160 A N 5.843 128.369 122.820 -0.490 0.000 2.355 160 A HA 0.646 4.966 4.320 0.000 0.000 0.317 160 A C -1.000 176.109 177.584 -0.791 0.000 1.094 160 A CA -0.781 50.708 52.037 -0.912 0.000 0.764 160 A CB 0.930 18.919 19.000 -1.685 0.000 1.230 160 A HN 0.687 nan 8.150 nan 0.000 0.448 161 N N 1.004 119.327 118.700 -0.628 0.000 2.408 161 N HA 0.538 5.278 4.740 0.000 0.000 0.280 161 N C -1.086 174.119 175.510 -0.510 0.000 1.002 161 N CA -0.216 52.560 53.050 -0.455 0.000 0.907 161 N CB 1.998 40.316 38.487 -0.281 0.000 1.161 161 N HN 0.318 nan 8.380 nan 0.000 0.488 162 V N 1.735 121.298 119.914 -0.585 0.000 2.604 162 V HA 0.506 4.626 4.120 0.000 0.000 0.305 162 V C -0.144 175.685 176.094 -0.442 0.000 1.043 162 V CA -0.785 61.158 62.300 -0.596 0.000 0.888 162 V CB 2.270 33.460 31.823 -1.054 0.000 0.995 162 V HN 0.293 nan 8.190 nan 0.000 0.429 163 V N 5.834 125.602 119.914 -0.243 0.000 2.483 163 V HA 0.539 4.659 4.120 0.000 0.000 0.297 163 V C -0.501 175.534 176.094 -0.100 0.000 1.027 163 V CA -0.302 61.905 62.300 -0.155 0.000 0.855 163 V CB 1.763 33.513 31.823 -0.123 0.000 0.995 163 V HN 0.692 nan 8.190 nan 0.000 0.424 164 I N 4.765 125.296 120.570 -0.064 0.000 2.406 164 I HA 0.560 4.730 4.170 0.000 0.000 0.290 164 I C -0.304 175.750 176.117 -0.105 0.000 0.999 164 I CA -0.547 60.744 61.300 -0.014 0.000 1.124 164 I CB 1.914 39.983 38.000 0.116 0.000 1.289 164 I HN 0.489 nan 8.210 nan 0.000 0.441 165 K N 5.400 125.617 120.400 -0.305 0.000 2.427 165 K HA 0.455 4.775 4.320 0.000 0.000 0.252 165 K C -1.930 174.402 176.600 -0.446 0.000 0.931 165 K CA -0.711 55.285 56.287 -0.486 0.000 0.793 165 K CB 2.224 34.250 32.500 -0.790 0.000 1.211 165 K HN 0.459 nan 8.250 nan 0.000 0.426 166 Y N 2.606 122.492 120.300 -0.691 0.000 2.338 166 Y HA 0.295 4.845 4.550 0.000 0.000 0.333 166 Y C -1.368 174.346 175.900 -0.311 0.000 0.968 166 Y CA -1.063 56.692 58.100 -0.575 0.000 1.123 166 Y CB 1.438 39.212 38.460 -1.145 0.000 1.165 166 Y HN 0.586 nan 8.280 nan 0.000 0.452 167 D N 4.616 124.589 120.400 -0.713 0.000 2.427 167 D HA 0.418 5.058 4.640 0.000 0.000 0.226 167 D C 0.606 176.478 176.300 -0.714 0.000 1.076 167 D CA 0.204 53.910 54.000 -0.490 0.000 0.849 167 D CB 1.677 42.341 40.800 -0.226 0.000 1.052 167 D HN 0.726 nan 8.370 nan 0.000 0.515 168 A N 2.998 125.545 122.820 -0.455 0.000 1.933 168 A HA -0.166 4.154 4.320 0.000 0.000 0.218 168 A C 2.102 179.597 177.584 -0.148 0.000 1.175 168 A CA 1.967 53.868 52.037 -0.226 0.000 0.628 168 A CB -0.648 18.380 19.000 0.046 0.000 0.814 168 A HN 0.626 nan 8.150 nan 0.000 0.444 169 S N -0.486 115.138 115.700 -0.127 0.000 2.419 169 S HA -0.141 4.329 4.470 0.000 0.000 0.233 169 S C 1.656 176.197 174.600 -0.098 0.000 1.016 169 S CA 1.944 60.094 58.200 -0.083 0.000 0.974 169 S CB -0.920 62.240 63.200 -0.067 0.000 0.786 169 S HN 0.822 nan 8.310 nan 0.000 0.492 170 T N -2.302 112.161 114.554 -0.151 0.000 2.985 170 T HA 0.378 4.728 4.350 0.000 0.000 0.254 170 T C 0.481 175.102 174.700 -0.133 0.000 1.021 170 T CA -0.038 61.985 62.100 -0.129 0.000 0.957 170 T CB -0.410 68.374 68.868 -0.139 0.000 1.047 170 T HN 0.418 nan 8.240 nan 0.000 0.511 171 K N 0.636 120.908 120.400 -0.213 0.000 3.281 171 K HA -0.120 4.200 4.320 0.000 0.000 0.295 171 K C -0.534 176.014 176.600 -0.086 0.000 1.233 171 K CA 0.436 56.641 56.287 -0.137 0.000 0.866 171 K CB -2.083 30.433 32.500 0.027 0.000 1.265 171 K HN 0.551 nan 8.250 nan 0.000 0.482 172 I N 1.519 121.966 120.570 -0.206 0.000 2.365 172 I HA 0.164 4.334 4.170 0.000 0.000 0.291 172 I C 0.046 176.210 176.117 0.077 0.000 1.004 172 I CA -0.914 60.349 61.300 -0.061 0.000 1.311 172 I CB 0.856 38.769 38.000 -0.146 0.000 1.401 172 I HN -0.008 nan 8.210 nan 0.000 0.491 173 L N 8.475 129.847 121.223 0.248 0.000 2.294 173 L HA 0.411 4.751 4.340 0.000 0.000 0.283 173 L C -0.629 176.426 176.870 0.308 0.000 1.015 173 L CA 0.008 55.055 54.840 0.345 0.000 0.831 173 L CB 0.328 42.594 42.059 0.345 0.000 1.217 173 L HN 0.577 nan 8.230 nan 0.000 0.420 174 H N 3.194 122.295 119.070 0.051 0.000 2.495 174 H HA 0.776 5.332 4.556 0.000 0.000 0.348 174 H C -0.779 174.586 175.328 0.061 0.000 1.113 174 H CA -1.351 54.723 56.048 0.044 0.000 1.195 174 H CB 1.883 31.649 29.762 0.006 0.000 1.521 174 H HN 0.441 nan 8.280 nan 0.000 0.509 175 V N 2.178 122.185 119.914 0.155 0.000 2.656 175 V HA 0.654 4.774 4.120 0.000 0.000 0.307 175 V C -1.260 174.894 176.094 0.100 0.000 1.051 175 V CA -0.661 61.701 62.300 0.104 0.000 0.893 175 V CB 1.648 33.561 31.823 0.150 0.000 0.999 175 V HN 0.679 nan 8.190 nan 0.000 0.426 176 V N 6.505 126.448 119.914 0.048 0.000 2.540 176 V HA 0.624 4.744 4.120 0.000 0.000 0.302 176 V C -0.579 175.505 176.094 -0.016 0.000 1.035 176 V CA -0.552 61.766 62.300 0.030 0.000 0.873 176 V CB 1.483 33.299 31.823 -0.011 0.000 0.992 176 V HN 0.968 nan 8.190 nan 0.000 0.428 177 L N 6.198 127.427 121.223 0.010 0.000 2.349 177 L HA 0.830 5.170 4.340 0.000 0.000 0.278 177 L C -0.860 175.916 176.870 -0.156 0.000 0.996 177 L CA -0.046 54.722 54.840 -0.121 0.000 0.825 177 L CB 1.776 43.802 42.059 -0.056 0.000 1.243 177 L HN 0.455 nan 8.230 nan 0.000 0.412 178 V N 5.473 125.177 119.914 -0.350 0.000 2.656 178 V HA 0.473 4.593 4.120 0.000 0.000 0.307 178 V C -0.896 174.927 176.094 -0.451 0.000 1.051 178 V CA -0.320 61.820 62.300 -0.267 0.000 0.893 178 V CB 1.795 33.518 31.823 -0.167 0.000 0.999 178 V HN 0.530 nan 8.190 nan 0.000 0.426 179 F N 6.360 126.300 119.950 -0.017 0.000 2.291 179 F HA 0.401 4.928 4.527 0.000 0.000 0.368 179 F C -1.075 174.708 175.800 -0.029 0.000 1.085 179 F CA -2.239 55.741 58.000 -0.033 0.000 1.165 179 F CB 1.393 40.421 39.000 0.048 0.000 1.429 179 F HN 0.375 nan 8.300 nan 0.000 0.503 180 P HA -0.224 nan 4.420 nan 0.000 0.216 180 P C 1.436 178.770 177.300 0.056 0.000 1.154 180 P CA 1.532 64.650 63.100 0.031 0.000 0.865 180 P CB 0.317 32.011 31.700 -0.010 0.000 0.789 181 S N -0.371 115.375 115.700 0.077 0.000 2.423 181 S HA -0.018 4.452 4.470 0.000 0.000 0.231 181 S C 1.916 176.552 174.600 0.060 0.000 1.014 181 S CA 0.953 59.188 58.200 0.058 0.000 0.965 181 S CB -0.624 62.607 63.200 0.052 0.000 0.785 181 S HN 0.191 nan 8.310 nan 0.000 0.495 182 L N -0.182 121.099 121.223 0.096 0.000 2.590 182 L HA 0.306 4.646 4.340 0.000 0.000 0.227 182 L C 1.742 178.658 176.870 0.077 0.000 1.099 182 L CA 0.385 55.273 54.840 0.080 0.000 0.872 182 L CB -0.469 41.644 42.059 0.090 0.000 1.088 182 L HN 0.433 nan 8.230 nan 0.000 0.479 183 G N 1.329 110.177 108.800 0.081 0.000 2.155 183 G HA2 -0.305 3.656 3.960 0.000 0.000 0.257 183 G HA3 -0.305 3.656 3.960 0.000 0.000 0.257 183 G C 0.441 175.360 174.900 0.033 0.000 0.983 183 G CA 0.587 45.713 45.100 0.044 0.000 0.676 183 G HN 0.427 nan 8.290 nan 0.000 0.528 184 T N -1.036 113.570 114.554 0.086 0.000 2.910 184 T HA 0.706 5.056 4.350 0.000 0.000 0.293 184 T C 0.170 174.822 174.700 -0.080 0.000 1.015 184 T CA -0.490 61.613 62.100 0.005 0.000 1.094 184 T CB 2.249 71.202 68.868 0.143 0.000 0.968 184 T HN 0.571 nan 8.240 nan 0.000 0.521 185 I N 2.086 122.463 120.570 -0.323 0.000 2.499 185 I HA 0.403 4.573 4.170 0.000 0.000 0.288 185 I C -1.341 174.494 176.117 -0.471 0.000 1.048 185 I CA -1.126 60.015 61.300 -0.265 0.000 1.062 185 I CB 1.790 39.707 38.000 -0.138 0.000 1.238 185 I HN 0.650 nan 8.210 nan 0.000 0.426 186 Y N 3.091 123.432 120.300 0.068 0.000 2.425 186 Y HA 0.611 5.161 4.550 0.000 0.000 0.344 186 Y C 0.244 176.188 175.900 0.072 0.000 0.969 186 Y CA -0.774 57.389 58.100 0.104 0.000 1.052 186 Y CB 2.393 40.949 38.460 0.160 0.000 1.215 186 Y HN 0.394 nan 8.280 nan 0.000 0.451 187 T N 4.655 119.335 114.554 0.209 0.000 2.893 187 T HA 0.770 5.120 4.350 0.000 0.000 0.293 187 T C -1.617 173.174 174.700 0.153 0.000 1.027 187 T CA -0.527 61.663 62.100 0.149 0.000 0.988 187 T CB 0.856 69.781 68.868 0.094 0.000 1.043 187 T HN 0.673 nan 8.240 nan 0.000 0.461 188 I N 2.840 123.495 120.570 0.141 0.000 2.827 188 I HA 0.787 4.957 4.170 0.000 0.000 0.298 188 I C -1.614 174.580 176.117 0.127 0.000 1.235 188 I CA -0.622 60.754 61.300 0.127 0.000 1.021 188 I CB 1.836 39.914 38.000 0.130 0.000 1.259 188 I HN 0.901 nan 8.210 nan 0.000 0.427 189 A N 4.463 127.346 122.820 0.106 0.000 2.606 189 A HA 0.830 5.150 4.320 0.000 0.000 0.293 189 A C -1.904 175.731 177.584 0.085 0.000 1.082 189 A CA -0.369 51.733 52.037 0.109 0.000 0.685 189 A CB 2.003 21.046 19.000 0.072 0.000 1.284 189 A HN 0.678 nan 8.150 nan 0.000 0.408 190 D N -0.474 119.983 120.400 0.096 0.000 2.671 190 D HA 0.467 5.107 4.640 0.000 0.000 0.273 190 D C -1.434 174.920 176.300 0.091 0.000 1.264 190 D CA -0.286 53.762 54.000 0.080 0.000 0.788 190 D CB 1.307 42.157 40.800 0.084 0.000 1.324 190 D HN 0.459 nan 8.370 nan 0.000 0.424 191 I N 1.319 121.932 120.570 0.071 0.000 2.331 191 I HA 0.441 4.611 4.170 0.000 0.000 0.292 191 I C -0.442 175.738 176.117 0.104 0.000 0.998 191 I CA -0.656 60.691 61.300 0.078 0.000 1.267 191 I CB 1.409 39.432 38.000 0.039 0.000 1.386 191 I HN 0.036 nan 8.210 nan 0.000 0.476 192 V N 5.062 125.080 119.914 0.173 0.000 2.623 192 V HA 0.254 4.374 4.120 0.000 0.000 0.304 192 V C -0.653 175.552 176.094 0.186 0.000 1.054 192 V CA -0.682 61.710 62.300 0.154 0.000 0.882 192 V CB 2.207 34.122 31.823 0.154 0.000 1.002 192 V HN 0.606 nan 8.190 nan 0.000 0.424 193 D N 4.001 124.451 120.400 0.084 0.000 2.467 193 D HA 0.356 4.996 4.640 0.000 0.000 0.220 193 D C 1.097 177.385 176.300 -0.019 0.000 1.103 193 D CA -0.164 53.869 54.000 0.054 0.000 0.886 193 D CB 1.293 42.090 40.800 -0.006 0.000 1.025 193 D HN 0.462 nan 8.370 nan 0.000 0.514 194 L N 2.964 124.175 121.223 -0.021 0.000 2.043 194 L HA -0.187 4.153 4.340 0.000 0.000 0.212 194 L C 2.455 179.212 176.870 -0.188 0.000 1.075 194 L CA 1.073 55.865 54.840 -0.081 0.000 0.752 194 L CB -0.289 41.723 42.059 -0.079 0.000 0.891 194 L HN 0.357 nan 8.230 nan 0.000 0.432 195 K N -0.137 120.034 120.400 -0.381 0.000 2.211 195 K HA -0.262 4.058 4.320 0.000 0.000 0.204 195 K C 2.158 178.381 176.600 -0.628 0.000 1.047 195 K CA 1.462 57.184 56.287 -0.942 0.000 0.935 195 K CB 0.101 32.109 32.500 -0.819 0.000 0.728 195 K HN 0.135 nan 8.250 nan 0.000 0.452 196 Q N -0.355 119.264 119.800 -0.301 0.000 2.269 196 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 196 Q C 1.700 177.649 176.000 -0.085 0.000 0.946 196 Q CA 0.997 56.699 55.803 -0.169 0.000 0.877 196 Q CB 0.661 29.334 28.738 -0.109 0.000 0.963 196 Q HN 0.351 nan 8.270 nan 0.000 0.472 197 V N -3.642 116.235 119.914 -0.061 0.000 3.570 197 V HA 0.385 4.505 4.120 0.000 0.000 0.257 197 V C 0.470 176.598 176.094 0.057 0.000 1.272 197 V CA 0.020 62.315 62.300 -0.008 0.000 1.079 197 V CB 0.214 32.022 31.823 -0.025 0.000 0.829 197 V HN 0.019 nan 8.190 nan 0.000 0.454 198 L N 1.865 123.148 121.223 0.099 0.000 2.319 198 L HA 0.639 4.980 4.340 0.000 0.000 0.267 198 L C -2.402 174.717 176.870 0.416 0.000 1.011 198 L CA -2.145 52.820 54.840 0.208 0.000 0.818 198 L CB 2.306 44.482 42.059 0.195 0.000 1.316 198 L HN 0.006 nan 8.230 nan 0.000 0.432 199 P HA 0.141 nan 4.420 nan 0.000 0.277 199 P C -0.201 177.210 177.300 0.184 0.000 1.271 199 P CA -0.364 62.914 63.100 0.298 0.000 0.795 199 P CB 0.914 32.682 31.700 0.113 0.000 1.101 200 E N -0.573 119.422 120.200 -0.342 0.000 2.118 200 E HA -0.057 4.293 4.350 0.000 0.000 0.195 200 E C 0.304 176.768 176.600 -0.227 0.000 0.992 200 E CA 1.159 57.133 56.400 -0.710 0.000 0.804 200 E CB -0.070 29.139 29.700 -0.818 0.000 0.741 200 E HN 0.325 nan 8.360 nan 0.000 0.458 201 S N 0.062 115.689 115.700 -0.121 0.000 2.472 201 S HA 0.453 4.923 4.470 0.000 0.000 0.303 201 S C -0.406 174.184 174.600 -0.017 0.000 1.099 201 S CA -0.815 57.353 58.200 -0.053 0.000 1.077 201 S CB 1.842 65.004 63.200 -0.063 0.000 1.031 201 S HN 0.153 nan 8.310 nan 0.000 0.487 202 V N 1.282 121.188 119.914 -0.013 0.000 3.165 202 V HA 0.685 4.805 4.120 0.000 0.000 0.309 202 V C -1.078 174.968 176.094 -0.079 0.000 1.267 202 V CA -1.165 61.114 62.300 -0.035 0.000 1.067 202 V CB 1.775 33.588 31.823 -0.017 0.000 1.082 202 V HN 0.796 nan 8.190 nan 0.000 0.451 203 N N -0.459 118.159 118.700 -0.136 0.000 2.319 203 N HA 0.788 5.528 4.740 0.000 0.000 0.305 203 N C -1.070 174.227 175.510 -0.355 0.000 1.103 203 N CA -0.701 52.236 53.050 -0.188 0.000 0.815 203 N CB 2.423 40.801 38.487 -0.182 0.000 1.288 203 N HN 0.923 nan 8.380 nan 0.000 0.493 204 V N -1.226 118.471 119.914 -0.361 0.000 2.769 204 V HA 1.052 5.172 4.120 0.000 0.000 0.312 204 V C 0.334 176.117 176.094 -0.517 0.000 1.061 204 V CA -0.371 61.593 62.300 -0.560 0.000 0.931 204 V CB 1.042 32.600 31.823 -0.442 0.000 1.010 204 V HN 0.839 nan 8.190 nan 0.000 0.433 205 G N 1.936 110.099 108.800 -1.062 0.000 2.348 205 G HA2 0.578 4.538 3.960 0.000 0.000 0.296 205 G HA3 0.578 4.538 3.960 0.000 0.000 0.296 205 G C -1.929 172.252 174.900 -1.199 0.000 1.258 205 G CA -0.680 43.843 45.100 -0.962 0.000 0.868 205 G HN 0.751 nan 8.290 nan 0.000 0.488 206 F N -0.166 119.622 119.950 -0.271 0.000 2.598 206 F HA 0.885 5.412 4.527 0.000 0.000 0.327 206 F C 0.549 176.405 175.800 0.093 0.000 1.057 206 F CA -0.797 57.141 58.000 -0.104 0.000 0.957 206 F CB 2.577 41.370 39.000 -0.345 0.000 1.278 206 F HN 0.578 nan 8.300 nan 0.000 0.484 207 S N 0.404 116.199 115.700 0.158 0.000 2.537 207 S HA 0.890 5.360 4.470 0.000 0.000 0.271 207 S C -1.594 172.961 174.600 -0.075 0.000 1.148 207 S CA -0.240 57.944 58.200 -0.026 0.000 0.868 207 S CB 1.415 64.451 63.200 -0.273 0.000 1.115 207 S HN 1.177 nan 8.310 nan 0.000 0.461 208 A N 1.702 124.465 122.820 -0.095 0.000 2.609 208 A HA 1.022 5.342 4.320 0.000 0.000 0.291 208 A C -1.058 176.442 177.584 -0.140 0.000 1.096 208 A CA -0.173 51.740 52.037 -0.206 0.000 0.684 208 A CB 1.133 19.895 19.000 -0.395 0.000 1.282 208 A HN 1.891 nan 8.150 nan 0.000 0.412 209 A N -0.122 122.587 122.820 -0.185 0.000 2.594 209 A HA 0.899 5.219 4.320 0.000 0.000 0.295 209 A C -0.193 177.421 177.584 0.050 0.000 1.071 209 A CA 0.196 52.209 52.037 -0.039 0.000 0.685 209 A CB 0.966 19.956 19.000 -0.017 0.000 1.285 209 A HN 2.123 nan 8.150 nan 0.000 0.405 210 T N -0.978 113.640 114.554 0.107 0.000 2.919 210 T HA 0.723 5.074 4.350 0.000 0.000 0.282 210 T C 0.826 175.561 174.700 0.059 0.000 1.020 210 T CA -0.111 62.093 62.100 0.172 0.000 0.994 210 T CB 0.891 69.891 68.868 0.220 0.000 1.180 210 T HN 1.926 nan 8.240 nan 0.000 0.566 211 G N 0.349 109.204 108.800 0.091 0.000 2.187 211 G HA2 0.212 4.172 3.960 0.000 0.000 0.239 211 G HA3 0.212 4.172 3.960 0.000 0.000 0.239 211 G C -0.302 174.556 174.900 -0.070 0.000 1.200 211 G CA -0.087 45.021 45.100 0.013 0.000 0.888 211 G HN 0.925 nan 8.290 nan 0.000 0.482 212 D N 2.310 122.608 120.400 -0.171 0.000 2.304 212 D HA 0.294 4.934 4.640 0.000 0.000 0.250 212 D C -1.010 175.127 176.300 -0.271 0.000 1.107 212 D CA -1.563 52.301 54.000 -0.226 0.000 0.885 212 D CB 1.416 42.108 40.800 -0.179 0.000 1.192 212 D HN 0.065 nan 8.370 nan 0.000 0.436 213 P HA -0.186 nan 4.420 nan 0.000 0.217 213 P C 1.127 178.344 177.300 -0.139 0.000 1.148 213 P CA 1.181 63.925 63.100 -0.594 0.000 0.828 213 P CB 0.004 31.333 31.700 -0.618 0.000 0.783 214 S N -1.260 114.375 115.700 -0.108 0.000 2.440 214 S HA -0.097 4.373 4.470 0.000 0.000 0.238 214 S C 2.149 176.760 174.600 0.018 0.000 1.010 214 S CA 1.323 59.506 58.200 -0.029 0.000 0.972 214 S CB -1.740 61.440 63.200 -0.033 0.000 0.774 214 S HN 0.239 nan 8.310 nan 0.000 0.501 215 G N 1.025 109.841 108.800 0.027 0.000 2.572 215 G HA2 0.083 4.043 3.960 0.000 0.000 0.216 215 G HA3 0.083 4.043 3.960 0.000 0.000 0.216 215 G C 0.522 175.520 174.900 0.164 0.000 1.133 215 G CA 0.005 45.153 45.100 0.079 0.000 0.791 215 G HN 0.562 nan 8.290 nan 0.000 0.538 216 K N -0.946 119.592 120.400 0.230 0.000 3.069 216 K HA -0.148 4.172 4.320 0.000 0.000 0.267 216 K C -0.563 176.149 176.600 0.185 0.000 1.082 216 K CA 0.758 57.200 56.287 0.258 0.000 0.782 216 K CB -0.848 31.734 32.500 0.135 0.000 1.230 216 K HN 0.324 nan 8.250 nan 0.000 0.488 217 Q N 0.124 120.072 119.800 0.246 0.000 2.337 217 Q HA 0.225 4.565 4.340 0.000 0.000 0.264 217 Q C 0.346 176.323 176.000 -0.037 0.000 1.007 217 Q CA -0.274 55.551 55.803 0.037 0.000 0.727 217 Q CB 1.475 30.240 28.738 0.045 0.000 1.256 217 Q HN 0.159 nan 8.270 nan 0.000 0.467 218 R N 0.780 120.984 120.500 -0.494 0.000 2.235 218 R HA 0.003 4.343 4.340 0.000 0.000 0.213 218 R C 0.764 176.849 176.300 -0.357 0.000 1.059 218 R CA 0.640 56.241 56.100 -0.831 0.000 0.997 218 R CB 0.396 30.028 30.300 -1.114 0.000 0.884 218 R HN 0.371 nan 8.270 nan 0.000 0.462 219 N N 0.708 119.252 118.700 -0.259 0.000 2.467 219 N HA 0.007 4.747 4.740 0.000 0.000 0.184 219 N C 0.014 175.605 175.510 0.136 0.000 1.106 219 N CA 0.346 53.321 53.050 -0.125 0.000 0.892 219 N CB 0.438 38.803 38.487 -0.205 0.000 0.969 219 N HN 0.084 nan 8.380 nan 0.000 0.454 220 A N 0.676 123.579 122.820 0.138 0.000 3.030 220 A HA 0.320 4.640 4.320 0.000 0.000 0.273 220 A C 0.497 178.230 177.584 0.250 0.000 1.841 220 A CA 0.215 52.397 52.037 0.242 0.000 1.479 220 A CB -0.514 18.642 19.000 0.259 0.000 1.048 220 A HN 0.073 nan 8.150 nan 0.000 0.612 221 T N 0.216 114.925 114.554 0.259 0.000 2.739 221 T HA 0.636 4.987 4.350 0.000 0.000 0.303 221 T C -1.458 173.326 174.700 0.139 0.000 1.389 221 T CA 0.022 62.262 62.100 0.232 0.000 1.001 221 T CB 1.292 70.325 68.868 0.275 0.000 1.436 221 T HN 0.876 nan 8.240 nan 0.000 0.500 222 E N -0.556 119.666 120.200 0.037 0.000 2.421 222 E HA 0.462 4.812 4.350 0.000 0.000 0.278 222 E C -1.335 175.101 176.600 -0.273 0.000 1.141 222 E CA -1.155 55.171 56.400 -0.124 0.000 0.880 222 E CB 0.393 30.015 29.700 -0.130 0.000 1.381 222 E HN 0.712 nan 8.360 nan 0.000 0.436 223 T N -1.567 112.804 114.554 -0.304 0.000 2.918 223 T HA 0.547 4.898 4.350 0.000 0.000 0.283 223 T C -0.518 173.869 174.700 -0.521 0.000 1.001 223 T CA -0.560 61.375 62.100 -0.275 0.000 1.041 223 T CB 0.689 69.490 68.868 -0.112 0.000 1.028 223 T HN 0.572 nan 8.240 nan 0.000 0.511 224 H N 0.200 119.283 119.070 0.022 0.000 2.488 224 H HA 0.368 4.924 4.556 0.000 0.000 0.237 224 H C -1.170 174.134 175.328 -0.040 0.000 1.395 224 H CA -0.822 55.220 56.048 -0.010 0.000 1.491 224 H CB 0.344 30.090 29.762 -0.027 0.000 1.567 224 H HN 0.551 nan 8.280 nan 0.000 0.508 225 D N 2.432 122.871 120.400 0.066 0.000 2.168 225 D HA 0.239 4.879 4.640 0.000 0.000 0.246 225 D C 0.177 176.493 176.300 0.026 0.000 1.050 225 D CA -0.455 53.559 54.000 0.024 0.000 0.857 225 D CB 2.027 42.853 40.800 0.044 0.000 1.169 225 D HN 0.307 nan 8.370 nan 0.000 0.453 226 I N 3.004 123.514 120.570 -0.101 0.000 2.339 226 I HA 0.083 4.253 4.170 0.000 0.000 0.290 226 I C 0.989 177.192 176.117 0.143 0.000 0.994 226 I CA -0.515 60.714 61.300 -0.118 0.000 1.191 226 I CB 1.631 39.273 38.000 -0.596 0.000 1.343 226 I HN 0.206 nan 8.210 nan 0.000 0.458 227 L N 3.988 125.353 121.223 0.237 0.000 2.253 227 L HA 0.149 4.489 4.340 0.000 0.000 0.205 227 L C 0.988 178.044 176.870 0.309 0.000 1.078 227 L CA 0.939 55.941 54.840 0.271 0.000 0.805 227 L CB -0.936 41.209 42.059 0.143 0.000 0.963 227 L HN 0.738 nan 8.230 nan 0.000 0.459 228 S N -2.886 113.011 115.700 0.328 0.000 2.596 228 S HA 0.585 5.056 4.470 0.000 0.000 0.270 228 S C -1.962 172.974 174.600 0.560 0.000 1.155 228 S CA -0.689 57.661 58.200 0.251 0.000 0.827 228 S CB 2.647 65.935 63.200 0.147 0.000 1.130 228 S HN 0.136 nan 8.310 nan 0.000 0.467 229 W N 1.976 123.485 121.300 0.349 0.000 3.827 229 W HA 0.629 5.289 4.660 0.000 0.000 0.307 229 W C -1.467 175.331 176.519 0.466 0.000 1.204 229 W CA -0.367 57.301 57.345 0.538 0.000 1.250 229 W CB 1.381 31.308 29.460 0.779 0.000 1.281 229 W HN 1.201 nan 8.180 nan 0.000 0.494 230 S N 4.785 120.689 115.700 0.339 0.000 2.542 230 S HA 0.885 5.355 4.470 0.000 0.000 0.293 230 S C -1.566 172.863 174.600 -0.285 0.000 1.089 230 S CA -0.599 57.539 58.200 -0.104 0.000 0.961 230 S CB 2.575 65.750 63.200 -0.043 0.000 1.062 230 S HN 0.595 nan 8.310 nan 0.000 0.483 231 F N 1.122 120.498 119.950 -0.957 0.000 2.591 231 F HA 0.745 5.272 4.527 0.000 0.000 0.309 231 F C -0.703 174.667 175.800 -0.715 0.000 1.098 231 F CA -0.096 57.350 58.000 -0.925 0.000 0.937 231 F CB 2.182 40.202 39.000 -1.634 0.000 1.250 231 F HN 0.819 nan 8.300 nan 0.000 0.447 232 S N 3.752 118.839 115.700 -1.021 0.000 2.546 232 S HA 0.912 5.382 4.470 0.000 0.000 0.272 232 S C -1.653 172.574 174.600 -0.621 0.000 1.140 232 S CA -0.109 57.737 58.200 -0.590 0.000 0.920 232 S CB 1.336 64.333 63.200 -0.338 0.000 1.083 232 S HN 1.254 nan 8.310 nan 0.000 0.476 233 A N 2.720 125.388 122.820 -0.254 0.000 2.486 233 A HA 0.831 5.151 4.320 0.000 0.000 0.300 233 A C -0.934 176.678 177.584 0.047 0.000 1.048 233 A CA -0.616 51.401 52.037 -0.034 0.000 0.696 233 A CB 1.941 21.032 19.000 0.152 0.000 1.278 233 A HN 0.692 nan 8.150 nan 0.000 0.405 234 S N 1.356 117.105 115.700 0.081 0.000 2.605 234 S HA 0.559 5.030 4.470 0.000 0.000 0.308 234 S C -1.008 173.656 174.600 0.106 0.000 1.113 234 S CA -0.334 57.909 58.200 0.072 0.000 1.049 234 S CB 1.010 64.232 63.200 0.037 0.000 1.001 234 S HN 0.612 nan 8.310 nan 0.000 0.480 235 L N 5.880 127.164 121.223 0.102 0.000 2.301 235 L HA 0.406 4.746 4.340 0.000 0.000 0.278 235 L C -1.578 175.342 176.870 0.083 0.000 1.022 235 L CA -2.220 52.688 54.840 0.114 0.000 0.854 235 L CB 1.892 44.023 42.059 0.119 0.000 1.226 235 L HN 0.471 nan 8.230 nan 0.000 0.429 236 P HA -0.013 nan 4.420 nan 0.000 0.244 236 P C 0.701 178.035 177.300 0.058 0.000 1.211 236 P CA 0.128 63.262 63.100 0.058 0.000 0.760 236 P CB 0.128 31.859 31.700 0.052 0.000 0.961 237 G N 0.000 108.841 108.800 0.069 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.137 45.100 0.062 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925