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 1viw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATETSFIIDA FNKTNLILQG DATVSSNGNL QLSYNSYDSM SRAFYSAPIQ DATA SEQUENCE IRDSTTGNVA SFDTNFTMNI RTHRQXXSAV GLDFVLVPVQ XXXXXDTVTV DATA SEQUENCE EFDTFLSRIS IDVNNNDIKS VPWDVHDYDG QNAEVRITYN SSTKVFSVSL DATA SEQUENCE SNPSTGKSNN VSTTVELEKE VYDWVSVGFS ATSGAYQWSY ETHDVLSWSF DATA SEQUENCE SSKFI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 1 A CB 0.000 18.705 19.000 -0.491 0.000 0.831 2 T N 1.838 116.427 114.554 0.058 0.000 2.906 2 T HA 0.504 4.846 4.350 -0.012 0.000 0.302 2 T C -1.036 173.796 174.700 0.221 0.000 1.002 2 T CA -0.211 61.988 62.100 0.166 0.000 0.988 2 T CB 0.952 69.979 68.868 0.265 0.000 0.972 2 T HN 0.514 nan 8.240 nan 0.000 0.447 3 E N 2.312 122.634 120.200 0.203 0.000 2.174 3 E HA 0.486 4.828 4.350 -0.012 0.000 0.282 3 E C 0.148 176.826 176.600 0.130 0.000 0.992 3 E CA -0.645 55.859 56.400 0.173 0.000 0.803 3 E CB 1.330 31.111 29.700 0.135 0.000 1.090 3 E HN 0.573 nan 8.360 nan 0.000 0.396 4 T N 0.083 114.714 114.554 0.129 0.000 2.924 4 T HA 0.674 5.017 4.350 -0.012 0.000 0.291 4 T C -0.411 174.326 174.700 0.062 0.000 1.045 4 T CA -0.499 61.682 62.100 0.135 0.000 1.015 4 T CB 1.579 70.575 68.868 0.213 0.000 1.103 4 T HN 0.256 nan 8.240 nan 0.000 0.496 5 S N 1.025 116.740 115.700 0.025 0.000 2.552 5 S HA 0.815 5.277 4.470 -0.012 0.000 0.272 5 S C -1.777 172.766 174.600 -0.096 0.000 1.150 5 S CA -0.840 57.269 58.200 -0.152 0.000 0.849 5 S CB 1.195 64.315 63.200 -0.134 0.000 1.113 5 S HN 1.095 nan 8.310 nan 0.000 0.458 6 F N -0.611 119.210 119.950 -0.216 0.000 2.708 6 F HA 0.799 5.320 4.527 -0.011 0.000 0.309 6 F C -2.215 173.427 175.800 -0.263 0.000 1.120 6 F CA -1.128 56.710 58.000 -0.270 0.000 0.978 6 F CB 0.296 39.024 39.000 -0.453 0.000 1.283 6 F HN 0.319 nan 8.300 nan 0.000 0.439 7 I N 3.520 124.126 120.570 0.059 0.000 2.436 7 I HA 0.530 4.692 4.170 -0.012 0.000 0.289 7 I C -0.716 175.409 176.117 0.015 0.000 1.010 7 I CA -0.725 60.576 61.300 0.002 0.000 1.098 7 I CB 1.911 39.900 38.000 -0.018 0.000 1.266 7 I HN 0.603 nan 8.210 nan 0.000 0.434 8 I N 5.917 126.472 120.570 -0.026 0.000 2.495 8 I HA 0.224 4.386 4.170 -0.012 0.000 0.277 8 I C 0.498 176.536 176.117 -0.132 0.000 1.045 8 I CA -0.324 60.890 61.300 -0.143 0.000 1.135 8 I CB 1.140 38.914 38.000 -0.376 0.000 1.241 8 I HN 0.645 nan 8.210 nan 0.000 0.469 9 D N 4.508 124.876 120.400 -0.052 0.000 2.277 9 D HA 0.010 4.642 4.640 -0.012 0.000 0.208 9 D C 0.525 176.835 176.300 0.017 0.000 0.962 9 D CA 0.375 54.377 54.000 0.003 0.000 0.865 9 D CB 0.833 41.645 40.800 0.021 0.000 0.939 9 D HN 0.405 nan 8.370 nan 0.000 0.510 10 A N 0.074 122.883 122.820 -0.019 0.000 2.466 10 A HA 0.462 4.774 4.320 -0.012 0.000 0.284 10 A C -1.009 176.603 177.584 0.048 0.000 1.049 10 A CA -0.793 51.281 52.037 0.063 0.000 0.760 10 A CB 0.516 19.565 19.000 0.081 0.000 1.274 10 A HN -0.006 nan 8.150 nan 0.000 0.412 11 F N 2.077 122.108 119.950 0.134 0.000 2.490 11 F HA 0.347 4.866 4.527 -0.013 0.000 0.336 11 F C 1.155 177.008 175.800 0.088 0.000 1.178 11 F CA 0.986 59.067 58.000 0.136 0.000 1.301 11 F CB 0.759 39.853 39.000 0.158 0.000 1.175 11 F HN 0.623 nan 8.300 nan 0.000 0.593 12 N N 1.190 120.060 118.700 0.284 0.000 2.503 12 N HA 0.031 4.764 4.740 -0.012 0.000 0.287 12 N C 0.324 175.915 175.510 0.136 0.000 1.096 12 N CA -0.501 52.644 53.050 0.159 0.000 0.936 12 N CB 1.458 40.003 38.487 0.097 0.000 1.570 12 N HN 0.525 nan 8.380 nan 0.000 0.504 13 K N 1.784 122.242 120.400 0.097 0.000 2.293 13 K HA -0.128 4.185 4.320 -0.012 0.000 0.204 13 K C 0.961 177.580 176.600 0.032 0.000 1.045 13 K CA 1.729 58.053 56.287 0.062 0.000 0.933 13 K CB -1.157 31.364 32.500 0.036 0.000 0.736 13 K HN 0.520 nan 8.250 nan 0.000 0.463 14 T N 2.504 117.072 114.554 0.024 0.000 2.665 14 T HA -0.183 4.160 4.350 -0.012 0.000 0.268 14 T C 1.158 175.830 174.700 -0.048 0.000 1.035 14 T CA 2.009 64.105 62.100 -0.007 0.000 1.151 14 T CB -0.487 68.380 68.868 -0.002 0.000 0.862 14 T HN 0.643 nan 8.240 nan 0.000 0.438 15 N N 0.624 119.289 118.700 -0.058 0.000 2.320 15 N HA 0.318 5.051 4.740 -0.012 0.000 0.237 15 N C -0.685 174.705 175.510 -0.199 0.000 1.129 15 N CA -0.197 52.737 53.050 -0.194 0.000 0.854 15 N CB -0.159 38.205 38.487 -0.206 0.000 1.083 15 N HN 0.215 nan 8.380 nan 0.000 0.504 16 L N 0.031 121.218 121.223 -0.059 0.000 2.333 16 L HA 0.607 4.940 4.340 -0.012 0.000 0.263 16 L C -0.713 176.165 176.870 0.014 0.000 1.014 16 L CA -0.908 53.942 54.840 0.017 0.000 0.820 16 L CB 2.222 44.344 42.059 0.106 0.000 1.352 16 L HN 0.059 nan 8.230 nan 0.000 0.421 17 I N 3.494 124.105 120.570 0.068 0.000 2.389 17 I HA 0.394 4.557 4.170 -0.012 0.000 0.288 17 I C -1.038 175.146 176.117 0.113 0.000 0.999 17 I CA -0.489 60.867 61.300 0.093 0.000 1.129 17 I CB 1.290 39.383 38.000 0.155 0.000 1.288 17 I HN 0.248 nan 8.210 nan 0.000 0.444 18 L N 6.940 128.204 121.223 0.068 0.000 2.298 18 L HA 0.498 4.831 4.340 -0.012 0.000 0.284 18 L C -0.426 176.479 176.870 0.057 0.000 1.013 18 L CA -0.573 54.297 54.840 0.049 0.000 0.824 18 L CB 1.322 43.392 42.059 0.018 0.000 1.221 18 L HN 0.550 nan 8.230 nan 0.000 0.418 19 Q N 1.736 121.581 119.800 0.074 0.000 2.301 19 Q HA 0.626 4.959 4.340 -0.012 0.000 0.267 19 Q C 0.531 176.553 176.000 0.038 0.000 1.035 19 Q CA -0.330 55.514 55.803 0.068 0.000 0.856 19 Q CB 2.684 31.495 28.738 0.121 0.000 1.337 19 Q HN 0.803 nan 8.270 nan 0.000 0.450 20 G N 2.044 110.859 108.800 0.025 0.000 2.578 20 G HA2 -0.327 3.625 3.960 -0.012 0.000 0.275 20 G HA3 -0.327 3.625 3.960 -0.012 0.000 0.275 20 G C -0.323 174.585 174.900 0.013 0.000 1.271 20 G CA 0.256 45.364 45.100 0.013 0.000 0.941 20 G HN 0.774 nan 8.290 nan 0.000 0.564 21 D N 1.564 121.974 120.400 0.017 0.000 2.608 21 D HA 0.540 5.173 4.640 -0.012 0.000 0.224 21 D C 0.464 176.782 176.300 0.030 0.000 1.123 21 D CA 0.936 54.953 54.000 0.028 0.000 1.030 21 D CB -0.724 40.103 40.800 0.045 0.000 1.093 21 D HN 0.973 nan 8.370 nan 0.000 0.497 22 A N 2.110 124.935 122.820 0.009 0.000 2.330 22 A HA 0.743 5.055 4.320 -0.012 0.000 0.313 22 A C 0.148 177.718 177.584 -0.024 0.000 1.124 22 A CA -0.520 51.509 52.037 -0.013 0.000 0.774 22 A CB 1.299 20.284 19.000 -0.025 0.000 1.198 22 A HN 0.413 nan 8.150 nan 0.000 0.465 23 T N -1.929 112.594 114.554 -0.051 0.000 2.681 23 T HA 0.737 5.080 4.350 -0.012 0.000 0.296 23 T C -1.138 173.515 174.700 -0.079 0.000 1.157 23 T CA -0.669 61.398 62.100 -0.055 0.000 1.025 23 T CB 1.186 70.021 68.868 -0.055 0.000 1.441 23 T HN 0.933 nan 8.240 nan 0.000 0.504 24 V N 2.208 122.090 119.914 -0.054 0.000 2.524 24 V HA 0.619 4.732 4.120 -0.012 0.000 0.297 24 V C 0.364 176.439 176.094 -0.033 0.000 1.035 24 V CA -0.770 61.508 62.300 -0.036 0.000 0.867 24 V CB 1.511 33.348 31.823 0.023 0.000 1.004 24 V HN 1.265 nan 8.190 nan 0.000 0.426 25 S N 3.165 118.834 115.700 -0.051 0.000 2.632 25 S HA 0.259 4.721 4.470 -0.012 0.000 0.267 25 S C 1.277 175.879 174.600 0.003 0.000 1.276 25 S CA 0.016 58.191 58.200 -0.042 0.000 0.998 25 S CB 1.417 64.574 63.200 -0.072 0.000 0.953 25 S HN 0.610 nan 8.310 nan 0.000 0.547 26 S N 1.606 117.310 115.700 0.007 0.000 2.419 26 S HA -0.169 4.294 4.470 -0.012 0.000 0.235 26 S C 1.439 176.059 174.600 0.034 0.000 1.019 26 S CA 1.676 59.890 58.200 0.022 0.000 0.982 26 S CB -0.963 62.248 63.200 0.018 0.000 0.789 26 S HN 0.959 nan 8.310 nan 0.000 0.490 27 N N 0.818 119.537 118.700 0.033 0.000 2.501 27 N HA 0.253 4.986 4.740 -0.012 0.000 0.195 27 N C 0.854 176.408 175.510 0.074 0.000 1.213 27 N CA 0.470 53.549 53.050 0.048 0.000 0.864 27 N CB -0.299 38.214 38.487 0.043 0.000 0.999 27 N HN 0.263 nan 8.380 nan 0.000 0.454 28 G N -0.210 108.639 108.800 0.083 0.000 2.273 28 G HA2 -0.304 3.649 3.960 -0.012 0.000 0.280 28 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.280 28 G C -0.897 174.129 174.900 0.210 0.000 1.047 28 G CA -0.031 45.153 45.100 0.139 0.000 0.869 28 G HN 0.517 nan 8.290 nan 0.000 0.502 29 N N -0.878 117.898 118.700 0.125 0.000 2.314 29 N HA 0.640 5.372 4.740 -0.012 0.000 0.304 29 N C -0.117 175.354 175.510 -0.066 0.000 1.073 29 N CA -0.854 52.256 53.050 0.100 0.000 0.822 29 N CB 1.831 40.345 38.487 0.045 0.000 1.280 29 N HN 0.333 nan 8.380 nan 0.000 0.489 30 L N 1.038 122.086 121.223 -0.291 0.000 2.397 30 L HA 0.338 4.671 4.340 -0.012 0.000 0.271 30 L C -0.633 176.083 176.870 -0.257 0.000 1.148 30 L CA 0.445 55.043 54.840 -0.404 0.000 0.825 30 L CB 0.291 41.856 42.059 -0.823 0.000 1.117 30 L HN 0.480 nan 8.230 nan 0.000 0.456 31 Q N 5.317 124.998 119.800 -0.199 0.000 2.285 31 Q HA 0.597 4.930 4.340 -0.012 0.000 0.269 31 Q C -1.677 174.298 176.000 -0.043 0.000 1.030 31 Q CA -0.711 54.995 55.803 -0.162 0.000 0.788 31 Q CB 2.327 30.823 28.738 -0.403 0.000 1.266 31 Q HN 0.526 nan 8.270 nan 0.000 0.438 32 L N 0.611 121.889 121.223 0.091 0.000 2.354 32 L HA 0.479 4.812 4.340 -0.012 0.000 0.269 32 L C 0.609 177.653 176.870 0.289 0.000 1.005 32 L CA -0.362 54.569 54.840 0.151 0.000 0.819 32 L CB 1.934 44.053 42.059 0.101 0.000 1.311 32 L HN 0.876 nan 8.230 nan 0.000 0.423 33 S N -0.827 115.006 115.700 0.222 0.000 3.011 33 S HA -0.362 4.100 4.470 -0.012 0.000 0.278 33 S C 1.196 175.901 174.600 0.175 0.000 1.300 33 S CA 1.385 59.699 58.200 0.190 0.000 1.248 33 S CB -2.177 61.153 63.200 0.217 0.000 1.517 33 S HN 0.668 nan 8.310 nan 0.000 0.685 34 Y N 2.708 123.027 120.300 0.032 0.000 2.516 34 Y HA -0.101 4.441 4.550 -0.013 0.000 0.284 34 Y C 1.549 177.460 175.900 0.019 0.000 1.166 34 Y CA 1.732 59.842 58.100 0.016 0.000 1.350 34 Y CB -0.135 38.332 38.460 0.012 0.000 0.967 34 Y HN 0.605 nan 8.280 nan 0.000 0.568 35 N N -1.041 117.750 118.700 0.151 0.000 2.475 35 N HA 0.129 4.861 4.740 -0.012 0.000 0.272 35 N C -0.866 174.698 175.510 0.090 0.000 1.482 35 N CA 0.453 53.566 53.050 0.104 0.000 0.863 35 N CB 0.741 39.283 38.487 0.092 0.000 1.400 35 N HN 0.072 nan 8.380 nan 0.000 0.489 36 S N -0.056 115.705 115.700 0.101 0.000 2.588 36 S HA 0.727 5.189 4.470 -0.012 0.000 0.269 36 S C -1.349 173.332 174.600 0.136 0.000 1.157 36 S CA -0.842 57.399 58.200 0.068 0.000 0.824 36 S CB 1.945 65.144 63.200 -0.001 0.000 1.126 36 S HN 0.255 nan 8.310 nan 0.000 0.464 37 Y N -1.726 118.551 120.300 -0.037 0.000 2.625 37 Y HA 0.745 5.288 4.550 -0.011 0.000 0.338 37 Y C -0.349 175.504 175.900 -0.078 0.000 1.123 37 Y CA -0.824 57.233 58.100 -0.073 0.000 1.046 37 Y CB 0.213 38.593 38.460 -0.133 0.000 1.299 37 Y HN 0.806 nan 8.280 nan 0.000 0.464 38 D N 0.672 121.071 120.400 -0.002 0.000 2.692 38 D HA -0.137 4.495 4.640 -0.012 0.000 0.233 38 D C -0.803 175.414 176.300 -0.138 0.000 1.172 38 D CA 1.655 55.602 54.000 -0.088 0.000 0.636 38 D CB -0.932 39.807 40.800 -0.102 0.000 1.028 38 D HN 1.162 nan 8.370 nan 0.000 0.419 39 S N -1.302 114.346 115.700 -0.085 0.000 2.643 39 S HA 0.687 5.150 4.470 -0.012 0.000 0.270 39 S C -0.606 173.983 174.600 -0.018 0.000 1.166 39 S CA -1.121 57.036 58.200 -0.072 0.000 0.815 39 S CB 1.859 64.994 63.200 -0.108 0.000 1.139 39 S HN 0.304 nan 8.310 nan 0.000 0.472 40 M N 2.506 122.099 119.600 -0.012 0.000 2.326 40 M HA 0.591 5.064 4.480 -0.012 0.000 0.306 40 M C -1.106 175.200 176.300 0.010 0.000 1.054 40 M CA -0.289 55.014 55.300 0.006 0.000 0.922 40 M CB 1.989 34.592 32.600 0.006 0.000 1.632 40 M HN 1.061 nan 8.290 nan 0.000 0.436 41 S N 4.856 120.564 115.700 0.013 0.000 2.648 41 S HA 0.880 5.343 4.470 -0.012 0.000 0.305 41 S C -0.814 173.774 174.600 -0.021 0.000 1.094 41 S CA -0.928 57.278 58.200 0.010 0.000 0.983 41 S CB 2.310 65.524 63.200 0.023 0.000 1.101 41 S HN 0.883 nan 8.310 nan 0.000 0.514 42 R N -0.473 120.006 120.500 -0.035 0.000 2.680 42 R HA 0.765 5.098 4.340 -0.012 0.000 0.269 42 R C -1.718 174.434 176.300 -0.247 0.000 1.026 42 R CA -0.879 55.121 56.100 -0.167 0.000 0.889 42 R CB 2.310 32.603 30.300 -0.011 0.000 1.241 42 R HN 0.932 nan 8.270 nan 0.000 0.463 43 A N 1.995 124.451 122.820 -0.606 0.000 2.455 43 A HA 0.824 5.136 4.320 -0.012 0.000 0.300 43 A C -1.603 175.503 177.584 -0.797 0.000 1.040 43 A CA -0.547 51.238 52.037 -0.420 0.000 0.697 43 A CB 0.998 19.879 19.000 -0.198 0.000 1.265 43 A HN 0.485 nan 8.150 nan 0.000 0.407 44 F N 0.477 120.407 119.950 -0.033 0.000 2.578 44 F HA 0.445 4.965 4.527 -0.012 0.000 0.311 44 F C -0.317 175.531 175.800 0.080 0.000 1.094 44 F CA -0.709 57.286 58.000 -0.009 0.000 0.923 44 F CB 1.525 40.498 39.000 -0.045 0.000 1.230 44 F HN 0.650 nan 8.300 nan 0.000 0.450 45 Y N 2.004 122.436 120.300 0.219 0.000 2.610 45 Y HA 0.039 4.584 4.550 -0.010 0.000 0.332 45 Y C 1.480 177.394 175.900 0.024 0.000 1.201 45 Y CA 0.340 58.455 58.100 0.026 0.000 1.465 45 Y CB 0.888 39.217 38.460 -0.219 0.000 1.283 45 Y HN 0.755 nan 8.280 nan 0.000 0.563 46 S N 3.930 119.267 115.700 -0.604 0.000 2.392 46 S HA -0.248 4.215 4.470 -0.012 0.000 0.225 46 S C 0.901 175.368 174.600 -0.223 0.000 1.041 46 S CA 1.244 59.207 58.200 -0.395 0.000 1.100 46 S CB -1.049 61.863 63.200 -0.481 0.000 1.029 46 S HN 0.911 nan 8.310 nan 0.000 0.424 47 A N 3.711 126.382 122.820 -0.249 0.000 2.566 47 A HA 0.291 4.604 4.320 -0.012 0.000 0.245 47 A C -2.510 175.201 177.584 0.212 0.000 1.056 47 A CA -0.728 51.367 52.037 0.098 0.000 0.757 47 A CB -0.448 18.750 19.000 0.329 0.000 0.979 47 A HN 0.189 nan 8.150 nan 0.000 0.508 48 P HA 0.260 nan 4.420 nan 0.000 0.279 48 P C -0.433 177.115 177.300 0.413 0.000 1.318 48 P CA -0.229 63.008 63.100 0.228 0.000 0.819 48 P CB 0.404 32.193 31.700 0.148 0.000 0.927 49 I N 2.584 123.330 120.570 0.293 0.000 2.754 49 I HA 0.032 4.195 4.170 -0.012 0.000 0.285 49 I C 0.977 177.201 176.117 0.178 0.000 1.166 49 I CA 0.290 61.733 61.300 0.239 0.000 1.417 49 I CB 0.190 38.232 38.000 0.070 0.000 1.382 49 I HN 0.329 nan 8.210 nan 0.000 0.588 50 Q N 5.256 124.998 119.800 -0.097 0.000 2.290 50 Q HA 0.340 4.672 4.340 -0.012 0.000 0.259 50 Q C -0.224 175.665 176.000 -0.185 0.000 0.941 50 Q CA -0.503 54.931 55.803 -0.614 0.000 0.912 50 Q CB 1.129 29.093 28.738 -1.289 0.000 1.244 50 Q HN 0.552 nan 8.270 nan 0.000 0.441 51 I N 2.198 122.685 120.570 -0.138 0.000 3.194 51 I HA 0.171 4.334 4.170 -0.012 0.000 0.271 51 I C 0.828 177.036 176.117 0.150 0.000 1.150 51 I CA 0.684 61.980 61.300 -0.006 0.000 1.440 51 I CB -0.233 37.742 38.000 -0.042 0.000 1.276 51 I HN 0.641 nan 8.210 nan 0.000 0.457 52 R N 1.596 122.167 120.500 0.118 0.000 2.604 52 R HA 0.312 4.645 4.340 -0.012 0.000 0.287 52 R C -1.264 175.079 176.300 0.071 0.000 0.970 52 R CA -0.409 55.807 56.100 0.193 0.000 0.946 52 R CB 1.739 32.135 30.300 0.160 0.000 1.127 52 R HN -0.002 nan 8.270 nan 0.000 0.473 53 D N 0.829 121.251 120.400 0.037 0.000 2.256 53 D HA 0.098 4.731 4.640 -0.012 0.000 0.240 53 D C 0.559 176.838 176.300 -0.035 0.000 1.062 53 D CA -0.479 53.428 54.000 -0.156 0.000 0.832 53 D CB 1.631 42.162 40.800 -0.449 0.000 1.135 53 D HN 0.517 nan 8.370 nan 0.000 0.484 54 S N 1.247 116.947 115.700 0.001 0.000 2.527 54 S HA -0.074 4.389 4.470 -0.012 0.000 0.222 54 S C 1.335 175.943 174.600 0.014 0.000 0.985 54 S CA 0.229 58.450 58.200 0.034 0.000 0.921 54 S CB -0.043 63.199 63.200 0.071 0.000 0.772 54 S HN 0.502 nan 8.310 nan 0.000 0.529 55 T N 1.675 116.220 114.554 -0.016 0.000 3.148 55 T HA 0.129 4.472 4.350 -0.012 0.000 0.253 55 T C 1.436 176.120 174.700 -0.026 0.000 1.134 55 T CA 1.098 63.186 62.100 -0.020 0.000 1.051 55 T CB -0.124 68.723 68.868 -0.034 0.000 0.959 55 T HN 0.806 nan 8.240 nan 0.000 0.525 56 T N -3.616 110.922 114.554 -0.027 0.000 3.200 56 T HA 0.464 4.807 4.350 -0.012 0.000 0.259 56 T C 1.765 176.473 174.700 0.013 0.000 0.855 56 T CA 0.648 62.739 62.100 -0.014 0.000 0.865 56 T CB 0.088 68.936 68.868 -0.034 0.000 1.270 56 T HN 0.398 nan 8.240 nan 0.000 0.563 57 G N 2.178 110.992 108.800 0.023 0.000 2.279 57 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.223 57 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.223 57 G C 0.018 174.974 174.900 0.093 0.000 1.015 57 G CA -0.115 45.018 45.100 0.056 0.000 0.621 57 G HN 0.693 nan 8.290 nan 0.000 0.506 58 N N 0.607 119.362 118.700 0.092 0.000 2.189 58 N HA 0.300 5.033 4.740 -0.012 0.000 0.243 58 N C 0.495 176.215 175.510 0.351 0.000 1.235 58 N CA 1.253 54.416 53.050 0.188 0.000 0.843 58 N CB 0.867 39.465 38.487 0.186 0.000 1.089 58 N HN 1.298 nan 8.380 nan 0.000 0.454 59 V N -2.373 117.749 119.914 0.348 0.000 2.823 59 V HA 0.849 4.961 4.120 -0.012 0.000 0.312 59 V C -0.021 176.011 176.094 -0.103 0.000 1.072 59 V CA -1.439 61.021 62.300 0.268 0.000 0.937 59 V CB 1.508 33.453 31.823 0.203 0.000 1.013 59 V HN 0.714 nan 8.190 nan 0.000 0.430 60 A N 2.574 125.112 122.820 -0.469 0.000 2.363 60 A HA 0.680 4.993 4.320 -0.012 0.000 0.270 60 A C 0.519 177.961 177.584 -0.237 0.000 1.121 60 A CA -0.228 51.310 52.037 -0.832 0.000 0.800 60 A CB 0.110 18.632 19.000 -0.795 0.000 1.052 60 A HN 1.192 nan 8.150 nan 0.000 0.493 61 S N 2.229 117.741 115.700 -0.313 0.000 2.430 61 S HA 0.560 5.023 4.470 -0.012 0.000 0.289 61 S C -0.357 174.097 174.600 -0.243 0.000 1.143 61 S CA -0.441 57.573 58.200 -0.309 0.000 1.067 61 S CB -0.125 62.855 63.200 -0.365 0.000 0.964 61 S HN 0.603 nan 8.310 nan 0.000 0.485 62 F N 0.191 120.012 119.950 -0.215 0.000 2.483 62 F HA 0.896 5.417 4.527 -0.011 0.000 0.329 62 F C -0.210 175.343 175.800 -0.413 0.000 1.064 62 F CA -1.332 56.428 58.000 -0.400 0.000 0.986 62 F CB 0.803 39.560 39.000 -0.405 0.000 1.218 62 F HN 0.369 nan 8.300 nan 0.000 0.484 63 D N -0.467 119.688 120.400 -0.407 0.000 2.732 63 D HA 0.589 5.222 4.640 -0.012 0.000 0.229 63 D C -1.484 174.610 176.300 -0.344 0.000 1.152 63 D CA -0.081 53.703 54.000 -0.360 0.000 0.854 63 D CB 2.412 43.025 40.800 -0.311 0.000 1.590 63 D HN 0.938 nan 8.370 nan 0.000 0.468 64 T N 1.818 116.267 114.554 -0.176 0.000 3.128 64 T HA 0.401 4.744 4.350 -0.012 0.000 0.363 64 T C -1.794 172.956 174.700 0.084 0.000 1.610 64 T CA -0.787 61.290 62.100 -0.039 0.000 1.126 64 T CB 0.587 69.541 68.868 0.144 0.000 1.416 64 T HN 0.374 nan 8.240 nan 0.000 0.480 65 N N 2.020 120.830 118.700 0.183 0.000 2.453 65 N HA 0.886 5.618 4.740 -0.012 0.000 0.290 65 N C -1.277 174.558 175.510 0.541 0.000 1.250 65 N CA -0.432 52.748 53.050 0.216 0.000 0.815 65 N CB 2.146 40.698 38.487 0.109 0.000 1.381 65 N HN 0.778 nan 8.380 nan 0.000 0.510 66 F N -2.093 117.992 119.950 0.225 0.000 2.637 66 F HA 0.254 4.775 4.527 -0.011 0.000 0.316 66 F C -1.568 174.305 175.800 0.121 0.000 1.023 66 F CA -0.803 57.371 58.000 0.290 0.000 1.071 66 F CB 0.121 39.384 39.000 0.437 0.000 1.319 66 F HN 0.125 nan 8.300 nan 0.000 0.541 67 T N 6.035 120.707 114.554 0.196 0.000 2.909 67 T HA 0.800 5.143 4.350 -0.012 0.000 0.286 67 T C -0.233 174.542 174.700 0.126 0.000 1.002 67 T CA -0.301 61.816 62.100 0.029 0.000 1.074 67 T CB 1.257 70.178 68.868 0.087 0.000 0.984 67 T HN 0.795 nan 8.240 nan 0.000 0.495 68 M N 1.485 121.072 119.600 -0.021 0.000 2.534 68 M HA 0.609 5.082 4.480 -0.012 0.000 0.280 68 M C -1.424 174.868 176.300 -0.013 0.000 1.217 68 M CA -1.049 54.266 55.300 0.024 0.000 0.893 68 M CB 1.982 34.611 32.600 0.047 0.000 1.730 68 M HN 0.287 nan 8.290 nan 0.000 0.483 69 N N 2.418 121.140 118.700 0.035 0.000 2.576 69 N HA 0.492 5.225 4.740 -0.012 0.000 0.269 69 N C -2.110 173.445 175.510 0.075 0.000 1.058 69 N CA -0.329 52.750 53.050 0.049 0.000 0.860 69 N CB 1.114 39.637 38.487 0.060 0.000 1.249 69 N HN 0.898 nan 8.380 nan 0.000 0.525 70 I N 2.947 123.569 120.570 0.086 0.000 2.371 70 I HA 0.270 4.433 4.170 -0.012 0.000 0.290 70 I C 0.629 176.778 176.117 0.054 0.000 1.028 70 I CA -0.342 61.032 61.300 0.124 0.000 1.345 70 I CB 0.724 38.852 38.000 0.214 0.000 1.407 70 I HN 0.240 nan 8.210 nan 0.000 0.501 71 R N 2.591 123.079 120.500 -0.019 0.000 2.832 71 R HA 0.503 4.836 4.340 -0.012 0.000 0.271 71 R C 0.647 176.883 176.300 -0.107 0.000 0.996 71 R CA -0.391 55.617 56.100 -0.153 0.000 0.977 71 R CB 1.850 31.946 30.300 -0.340 0.000 1.168 71 R HN 0.709 nan 8.270 nan 0.000 0.482 72 T N -3.626 110.849 114.554 -0.131 0.000 2.992 72 T HA 0.112 4.454 4.350 -0.012 0.000 0.255 72 T C -0.041 174.743 174.700 0.140 0.000 0.938 72 T CA -0.231 61.916 62.100 0.078 0.000 0.895 72 T CB -0.027 68.932 68.868 0.153 0.000 1.221 72 T HN 0.815 nan 8.240 nan 0.000 0.512 73 H N 1.065 120.130 119.070 -0.008 0.000 2.713 73 H HA -0.119 4.430 4.556 -0.012 0.000 0.311 73 H C 0.218 175.461 175.328 -0.141 0.000 1.175 73 H CA 0.999 56.995 56.048 -0.088 0.000 1.143 73 H CB -1.376 28.302 29.762 -0.141 0.000 1.434 73 H HN 0.461 nan 8.280 nan 0.000 0.418 74 R N 1.613 122.118 120.500 0.008 0.000 2.625 74 R HA 0.245 4.577 4.340 -0.012 0.000 0.286 74 R C -0.628 175.681 176.300 0.015 0.000 1.406 74 R CA -0.409 55.686 56.100 -0.008 0.000 1.052 74 R CB 0.875 31.232 30.300 0.094 0.000 1.203 74 R HN 0.332 nan 8.270 nan 0.000 0.502 79 A N 0.178 123.059 122.820 0.101 0.000 1.878 79 A HA 0.643 4.955 4.320 -0.012 0.000 0.213 79 A C 0.531 178.144 177.584 0.048 0.000 1.192 79 A CA 1.335 53.411 52.037 0.064 0.000 0.619 79 A CB -0.410 18.653 19.000 0.105 0.000 0.837 79 A HN 1.467 nan 8.150 nan 0.000 0.446 80 V N -1.302 118.686 119.914 0.124 0.000 2.655 80 V HA 0.681 4.794 4.120 -0.012 0.000 0.301 80 V C 0.135 176.386 176.094 0.261 0.000 1.082 80 V CA -0.028 62.376 62.300 0.174 0.000 0.899 80 V CB 0.766 32.688 31.823 0.164 0.000 1.014 80 V HN 1.157 nan 8.190 nan 0.000 0.429 81 G N 3.307 112.269 108.800 0.270 0.000 2.368 81 G HA2 0.483 4.436 3.960 -0.012 0.000 0.269 81 G HA3 0.483 4.436 3.960 -0.012 0.000 0.269 81 G C -2.397 172.403 174.900 -0.165 0.000 1.291 81 G CA -0.241 45.019 45.100 0.267 0.000 0.903 81 G HN 1.104 nan 8.290 nan 0.000 0.483 82 L N 0.528 121.731 121.223 -0.033 0.000 2.436 82 L HA 0.861 5.193 4.340 -0.012 0.000 0.268 82 L C -1.778 175.178 176.870 0.143 0.000 0.974 82 L CA -0.649 54.104 54.840 -0.145 0.000 0.826 82 L CB 2.225 44.209 42.059 -0.125 0.000 1.291 82 L HN 0.532 nan 8.230 nan 0.000 0.406 83 D N 3.928 124.373 120.400 0.075 0.000 2.619 83 D HA 0.324 4.956 4.640 -0.012 0.000 0.241 83 D C -1.274 175.147 176.300 0.201 0.000 1.087 83 D CA 0.070 54.159 54.000 0.148 0.000 0.851 83 D CB 2.092 42.923 40.800 0.052 0.000 1.474 83 D HN 0.369 nan 8.370 nan 0.000 0.478 84 F N 2.393 122.432 119.950 0.149 0.000 2.410 84 F HA 0.455 4.975 4.527 -0.011 0.000 0.348 84 F C -0.363 175.482 175.800 0.075 0.000 1.106 84 F CA -0.491 57.597 58.000 0.146 0.000 1.163 84 F CB 0.777 39.931 39.000 0.257 0.000 1.129 84 F HN 0.125 nan 8.300 nan 0.000 0.516 85 V N 5.135 124.606 119.914 -0.738 0.000 2.925 85 V HA 0.568 4.680 4.120 -0.012 0.000 0.311 85 V C -1.320 174.448 176.094 -0.544 0.000 1.104 85 V CA -1.083 60.960 62.300 -0.428 0.000 0.954 85 V CB 1.876 33.606 31.823 -0.154 0.000 1.022 85 V HN 0.760 nan 8.190 nan 0.000 0.427 86 L N 4.126 125.195 121.223 -0.257 0.000 2.371 86 L HA 0.501 4.834 4.340 -0.012 0.000 0.262 86 L C -0.477 176.377 176.870 -0.027 0.000 1.054 86 L CA -0.481 54.250 54.840 -0.181 0.000 0.924 86 L CB 1.399 43.345 42.059 -0.189 0.000 1.295 86 L HN 0.574 nan 8.230 nan 0.000 0.441 87 V N 4.437 124.350 119.914 -0.001 0.000 2.406 87 V HA 0.282 4.394 4.120 -0.012 0.000 0.272 87 V C -1.745 174.347 176.094 -0.003 0.000 1.043 87 V CA -1.571 60.740 62.300 0.017 0.000 0.915 87 V CB 1.417 33.235 31.823 -0.009 0.000 0.988 87 V HN 0.423 nan 8.190 nan 0.000 0.466 88 P HA -0.002 nan 4.420 nan 0.000 0.272 88 P C -0.516 176.779 177.300 -0.009 0.000 1.243 88 P CA -0.012 63.136 63.100 0.081 0.000 0.803 88 P CB 0.223 31.962 31.700 0.065 0.000 0.974 89 V N -1.613 118.317 119.914 0.027 0.000 2.389 89 V HA 0.172 4.284 4.120 -0.012 0.000 0.264 89 V C 0.359 176.423 176.094 -0.049 0.000 1.049 89 V CA -0.600 61.687 62.300 -0.021 0.000 0.932 89 V CB -0.855 30.983 31.823 0.024 0.000 1.011 89 V HN 0.532 nan 8.190 nan 0.000 0.475 97 T N 0.447 115.062 114.554 0.102 0.000 3.109 97 T HA 0.398 4.741 4.350 -0.012 0.000 0.311 97 T C -0.973 173.821 174.700 0.156 0.000 1.011 97 T CA -0.616 61.589 62.100 0.174 0.000 1.026 97 T CB 2.268 71.181 68.868 0.075 0.000 1.047 97 T HN -0.000 nan 8.240 nan 0.000 0.448 98 V N 3.779 123.791 119.914 0.164 0.000 2.530 98 V HA 0.766 4.879 4.120 -0.012 0.000 0.282 98 V C -0.639 175.471 176.094 0.026 0.000 1.048 98 V CA 0.566 62.893 62.300 0.045 0.000 0.997 98 V CB 0.962 32.783 31.823 -0.003 0.000 0.987 98 V HN 0.964 nan 8.190 nan 0.000 0.477 99 T N 5.724 120.269 114.554 -0.015 0.000 3.109 99 T HA 0.361 4.703 4.350 -0.012 0.000 0.311 99 T C -0.796 173.892 174.700 -0.020 0.000 1.011 99 T CA -0.336 61.770 62.100 0.010 0.000 1.026 99 T CB 1.458 70.324 68.868 -0.003 0.000 1.047 99 T HN 0.601 nan 8.240 nan 0.000 0.448 100 V N 4.949 124.903 119.914 0.066 0.000 2.368 100 V HA 0.345 4.457 4.120 -0.012 0.000 0.266 100 V C 0.338 176.336 176.094 -0.159 0.000 1.045 100 V CA -0.552 61.722 62.300 -0.043 0.000 0.899 100 V CB 0.514 32.392 31.823 0.093 0.000 1.006 100 V HN 0.883 nan 8.190 nan 0.000 0.470 101 E N 4.353 124.404 120.200 -0.248 0.000 2.187 101 E HA 0.506 4.849 4.350 -0.012 0.000 0.268 101 E C -1.452 174.961 176.600 -0.311 0.000 0.896 101 E CA -0.773 55.518 56.400 -0.181 0.000 0.766 101 E CB 1.620 31.297 29.700 -0.039 0.000 1.142 101 E HN 0.412 nan 8.360 nan 0.000 0.408 102 F N 2.010 121.965 119.950 0.009 0.000 2.441 102 F HA 0.155 4.674 4.527 -0.013 0.000 0.337 102 F C 0.253 176.244 175.800 0.319 0.000 1.182 102 F CA -0.760 57.221 58.000 -0.032 0.000 1.279 102 F CB 0.329 39.226 39.000 -0.172 0.000 1.614 102 F HN 0.456 nan 8.300 nan 0.000 0.574 103 D N 1.177 121.865 120.400 0.480 0.000 2.339 103 D HA 0.006 4.639 4.640 -0.012 0.000 0.256 103 D C 1.384 178.022 176.300 0.564 0.000 1.214 103 D CA 0.240 54.500 54.000 0.434 0.000 0.877 103 D CB 1.204 42.171 40.800 0.279 0.000 1.111 103 D HN 0.490 nan 8.370 nan 0.000 0.478 104 T N 1.144 115.955 114.554 0.428 0.000 3.067 104 T HA -0.068 4.274 4.350 -0.012 0.000 0.257 104 T C 1.676 176.416 174.700 0.067 0.000 1.105 104 T CA 0.058 62.266 62.100 0.180 0.000 1.104 104 T CB -0.213 68.793 68.868 0.230 0.000 0.925 104 T HN 0.316 nan 8.240 nan 0.000 0.498 105 F N 1.954 121.875 119.950 -0.048 0.000 2.188 105 F HA 0.426 4.946 4.527 -0.012 0.000 0.289 105 F C 1.701 177.380 175.800 -0.202 0.000 1.082 105 F CA 0.269 58.131 58.000 -0.230 0.000 1.282 105 F CB -0.184 38.656 39.000 -0.266 0.000 1.060 105 F HN 0.025 nan 8.300 nan 0.000 0.493 106 L N -0.341 120.792 121.223 -0.150 0.000 2.599 106 L HA 0.076 4.408 4.340 -0.012 0.000 0.230 106 L C 0.604 177.383 176.870 -0.151 0.000 1.141 106 L CA 0.513 55.224 54.840 -0.216 0.000 0.877 106 L CB -0.985 41.058 42.059 -0.026 0.000 1.009 106 L HN 0.031 nan 8.230 nan 0.000 0.447 107 S N 1.308 116.931 115.700 -0.128 0.000 3.572 107 S HA -0.126 4.337 4.470 -0.012 0.000 0.394 107 S C -0.148 174.506 174.600 0.090 0.000 0.923 107 S CA 0.577 58.661 58.200 -0.194 0.000 1.291 107 S CB -0.923 62.109 63.200 -0.279 0.000 0.914 107 S HN 0.426 nan 8.310 nan 0.000 0.545 108 R N 0.108 120.851 120.500 0.405 0.000 2.626 108 R HA 0.570 4.903 4.340 -0.012 0.000 0.274 108 R C -0.564 175.976 176.300 0.399 0.000 1.031 108 R CA -0.608 55.753 56.100 0.435 0.000 0.898 108 R CB 1.078 31.486 30.300 0.179 0.000 1.222 108 R HN 0.364 nan 8.270 nan 0.000 0.455 109 I N 1.707 122.356 120.570 0.132 0.000 2.378 109 I HA 0.434 4.596 4.170 -0.012 0.000 0.291 109 I C 0.022 176.057 176.117 -0.138 0.000 0.992 109 I CA -0.338 60.832 61.300 -0.218 0.000 1.154 109 I CB 1.878 39.630 38.000 -0.413 0.000 1.315 109 I HN 0.657 nan 8.210 nan 0.000 0.448 110 S N 5.591 121.178 115.700 -0.188 0.000 2.615 110 S HA 0.622 5.085 4.470 -0.012 0.000 0.269 110 S C -0.797 173.704 174.600 -0.164 0.000 1.161 110 S CA -0.855 57.268 58.200 -0.128 0.000 0.817 110 S CB 1.819 64.981 63.200 -0.064 0.000 1.131 110 S HN 0.424 nan 8.310 nan 0.000 0.467 111 I N 1.819 122.291 120.570 -0.164 0.000 2.377 111 I HA 0.266 4.429 4.170 -0.012 0.000 0.282 111 I C -0.442 175.573 176.117 -0.170 0.000 1.091 111 I CA -0.136 61.021 61.300 -0.238 0.000 1.207 111 I CB 0.549 38.321 38.000 -0.380 0.000 1.429 111 I HN 0.645 nan 8.210 nan 0.000 0.491 112 D N 6.386 126.713 120.400 -0.122 0.000 2.365 112 D HA 0.165 4.798 4.640 -0.012 0.000 0.237 112 D C -0.797 175.466 176.300 -0.063 0.000 1.190 112 D CA -0.074 53.883 54.000 -0.071 0.000 0.867 112 D CB 1.347 42.122 40.800 -0.042 0.000 1.050 112 D HN 0.110 nan 8.370 nan 0.000 0.491 113 V N 5.071 124.952 119.914 -0.054 0.000 2.334 113 V HA 0.207 4.320 4.120 -0.012 0.000 0.281 113 V C 0.395 176.488 176.094 -0.002 0.000 1.016 113 V CA -0.768 61.520 62.300 -0.020 0.000 0.832 113 V CB 0.714 32.524 31.823 -0.022 0.000 0.999 113 V HN 0.745 nan 8.190 nan 0.000 0.439 114 N N 5.289 123.994 118.700 0.008 0.000 2.756 114 N HA -0.209 4.523 4.740 -0.012 0.000 0.248 114 N C 0.673 176.180 175.510 -0.004 0.000 1.062 114 N CA 0.421 53.471 53.050 -0.000 0.000 0.696 114 N CB -0.727 37.757 38.487 -0.006 0.000 0.946 114 N HN 0.828 nan 8.380 nan 0.000 0.548 115 N N -1.738 116.961 118.700 -0.003 0.000 2.955 115 N HA -0.160 4.572 4.740 -0.012 0.000 0.230 115 N C -1.057 174.451 175.510 -0.005 0.000 0.891 115 N CA 1.231 54.280 53.050 -0.002 0.000 1.002 115 N CB -0.724 37.763 38.487 0.000 0.000 1.063 115 N HN 0.491 nan 8.380 nan 0.000 0.601 116 N N 2.136 120.831 118.700 -0.009 0.000 2.546 116 N HA 0.187 4.919 4.740 -0.012 0.000 0.238 116 N C -1.288 174.208 175.510 -0.023 0.000 0.984 116 N CA -0.215 52.828 53.050 -0.011 0.000 0.935 116 N CB 0.672 39.154 38.487 -0.008 0.000 1.122 116 N HN 0.098 nan 8.380 nan 0.000 0.510 117 D N 2.073 122.459 120.400 -0.024 0.000 2.434 117 D HA 0.011 4.643 4.640 -0.012 0.000 0.252 117 D C 1.424 177.700 176.300 -0.040 0.000 1.185 117 D CA -0.131 53.846 54.000 -0.039 0.000 0.886 117 D CB 1.103 41.886 40.800 -0.027 0.000 1.148 117 D HN 0.331 nan 8.370 nan 0.000 0.483 118 I N 1.305 121.838 120.570 -0.063 0.000 2.876 118 I HA 0.013 4.176 4.170 -0.012 0.000 0.264 118 I C 0.659 176.751 176.117 -0.043 0.000 1.204 118 I CA 0.853 62.121 61.300 -0.054 0.000 1.485 118 I CB -0.828 37.126 38.000 -0.078 0.000 1.103 118 I HN 0.340 nan 8.210 nan 0.000 0.446 119 K N 0.560 120.929 120.400 -0.053 0.000 2.580 119 K HA 0.332 4.644 4.320 -0.012 0.000 0.258 119 K C -1.072 175.505 176.600 -0.038 0.000 0.936 119 K CA -0.172 56.095 56.287 -0.034 0.000 0.852 119 K CB 1.493 33.977 32.500 -0.027 0.000 1.329 119 K HN 0.064 nan 8.250 nan 0.000 0.430 120 S N 1.111 116.802 115.700 -0.015 0.000 2.595 120 S HA 0.889 5.352 4.470 -0.012 0.000 0.281 120 S C -0.845 173.768 174.600 0.022 0.000 1.117 120 S CA -0.466 57.731 58.200 -0.004 0.000 0.873 120 S CB 1.620 64.825 63.200 0.008 0.000 1.108 120 S HN 0.925 nan 8.310 nan 0.000 0.477 121 V N -2.337 117.605 119.914 0.046 0.000 2.932 121 V HA 0.785 4.897 4.120 -0.012 0.000 0.307 121 V C -3.252 172.936 176.094 0.157 0.000 1.147 121 V CA -2.521 59.827 62.300 0.080 0.000 0.951 121 V CB 1.452 33.316 31.823 0.068 0.000 1.031 121 V HN 0.762 nan 8.190 nan 0.000 0.426 122 P HA 0.362 nan 4.420 nan 0.000 0.275 122 P C -1.040 176.473 177.300 0.355 0.000 1.228 122 P CA 0.178 63.413 63.100 0.224 0.000 0.786 122 P CB 0.518 32.291 31.700 0.121 0.000 0.927 123 W N 1.077 122.435 121.300 0.095 0.000 3.213 123 W HA 0.517 5.169 4.660 -0.013 0.000 0.318 123 W C -2.011 174.606 176.519 0.163 0.000 1.248 123 W CA -1.174 56.269 57.345 0.162 0.000 1.187 123 W CB 0.507 30.097 29.460 0.216 0.000 1.403 123 W HN 0.319 nan 8.180 nan 0.000 0.556 124 D N 0.735 121.181 120.400 0.076 0.000 2.256 124 D HA 0.406 5.039 4.640 -0.012 0.000 0.240 124 D C 0.739 176.917 176.300 -0.203 0.000 1.062 124 D CA -0.639 53.261 54.000 -0.166 0.000 0.832 124 D CB 2.466 43.249 40.800 -0.029 0.000 1.135 124 D HN 0.086 nan 8.370 nan 0.000 0.484 125 V N 3.005 122.640 119.914 -0.465 0.000 2.490 125 V HA -0.205 3.907 4.120 -0.012 0.000 0.250 125 V C 2.028 178.131 176.094 0.015 0.000 1.061 125 V CA 1.957 64.065 62.300 -0.320 0.000 1.064 125 V CB -1.174 30.494 31.823 -0.260 0.000 0.670 125 V HN 0.776 nan 8.190 nan 0.000 0.461 126 H N 0.382 119.407 119.070 -0.077 0.000 2.561 126 H HA -0.091 4.458 4.556 -0.012 0.000 0.278 126 H C 1.639 176.908 175.328 -0.098 0.000 1.014 126 H CA 1.092 57.108 56.048 -0.052 0.000 1.211 126 H CB -0.030 29.701 29.762 -0.051 0.000 1.365 126 H HN 0.404 nan 8.280 nan 0.000 0.594 127 D N -0.629 119.701 120.400 -0.116 0.000 2.355 127 D HA -0.070 4.562 4.640 -0.012 0.000 0.218 127 D C 0.264 176.126 176.300 -0.730 0.000 1.004 127 D CA 0.723 54.462 54.000 -0.435 0.000 0.880 127 D CB 0.287 40.726 40.800 -0.601 0.000 0.911 127 D HN 0.613 nan 8.370 nan 0.000 0.528 128 Y N -0.447 119.861 120.300 0.013 0.000 2.438 128 Y HA 0.066 4.609 4.550 -0.012 0.000 0.274 128 Y C 0.689 176.577 175.900 -0.019 0.000 1.085 128 Y CA -0.898 57.220 58.100 0.030 0.000 1.199 128 Y CB 0.386 38.940 38.460 0.156 0.000 1.317 128 Y HN -0.215 nan 8.280 nan 0.000 0.545 129 D N 1.329 121.780 120.400 0.085 0.000 2.586 129 D HA 0.141 4.773 4.640 -0.012 0.000 0.234 129 D C 1.299 177.567 176.300 -0.054 0.000 1.132 129 D CA 2.412 56.419 54.000 0.011 0.000 0.860 129 D CB 0.882 41.662 40.800 -0.034 0.000 1.159 129 D HN 0.657 nan 8.370 nan 0.000 0.490 130 G N 3.744 112.520 108.800 -0.041 0.000 2.399 130 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.216 130 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.216 130 G C 0.447 175.339 174.900 -0.013 0.000 1.096 130 G CA 0.412 45.479 45.100 -0.056 0.000 0.650 130 G HN 0.592 nan 8.290 nan 0.000 0.512 131 Q N 0.422 120.225 119.800 0.006 0.000 2.364 131 Q HA 0.610 4.943 4.340 -0.012 0.000 0.204 131 Q C 0.222 176.250 176.000 0.047 0.000 1.002 131 Q CA -0.675 55.141 55.803 0.023 0.000 1.012 131 Q CB 0.596 29.343 28.738 0.014 0.000 1.188 131 Q HN 0.424 nan 8.270 nan 0.000 0.522 132 N N -0.260 118.465 118.700 0.042 0.000 2.514 132 N HA 0.493 5.226 4.740 -0.012 0.000 0.277 132 N C -1.403 174.123 175.510 0.026 0.000 1.126 132 N CA -0.205 52.863 53.050 0.031 0.000 0.978 132 N CB 0.955 39.460 38.487 0.029 0.000 1.106 132 N HN 0.488 nan 8.380 nan 0.000 0.461 133 A N 2.242 125.037 122.820 -0.042 0.000 2.356 133 A HA 0.324 4.636 4.320 -0.012 0.000 0.310 133 A C -0.725 176.714 177.584 -0.242 0.000 1.075 133 A CA -0.713 51.251 52.037 -0.120 0.000 0.746 133 A CB 1.084 19.929 19.000 -0.258 0.000 1.221 133 A HN 0.643 nan 8.150 nan 0.000 0.443 134 E N 1.380 121.456 120.200 -0.207 0.000 2.115 134 E HA 0.466 4.808 4.350 -0.012 0.000 0.282 134 E C -0.944 175.454 176.600 -0.335 0.000 0.987 134 E CA -0.451 55.806 56.400 -0.238 0.000 0.797 134 E CB 1.818 31.450 29.700 -0.112 0.000 1.086 134 E HN 0.377 nan 8.360 nan 0.000 0.397 135 V N 3.731 123.323 119.914 -0.537 0.000 2.581 135 V HA 0.503 4.615 4.120 -0.012 0.000 0.303 135 V C -0.079 175.864 176.094 -0.252 0.000 1.041 135 V CA -0.750 61.259 62.300 -0.485 0.000 0.907 135 V CB 1.738 32.994 31.823 -0.945 0.000 0.994 135 V HN 0.619 nan 8.190 nan 0.000 0.442 136 R N 4.249 124.697 120.500 -0.087 0.000 2.510 136 R HA 0.530 4.862 4.340 -0.012 0.000 0.294 136 R C -1.887 174.406 176.300 -0.012 0.000 1.056 136 R CA -0.573 55.507 56.100 -0.034 0.000 0.918 136 R CB 1.172 31.440 30.300 -0.054 0.000 1.187 136 R HN 0.566 nan 8.270 nan 0.000 0.437 137 I N 3.182 123.747 120.570 -0.008 0.000 2.437 137 I HA 0.493 4.655 4.170 -0.012 0.000 0.298 137 I C -0.157 175.831 176.117 -0.217 0.000 0.984 137 I CA -0.561 60.709 61.300 -0.051 0.000 1.214 137 I CB 1.741 39.766 38.000 0.042 0.000 1.365 137 I HN 0.654 nan 8.210 nan 0.000 0.469 138 T N 5.278 119.579 114.554 -0.423 0.000 3.041 138 T HA 0.361 4.703 4.350 -0.012 0.000 0.321 138 T C -1.489 172.753 174.700 -0.765 0.000 1.184 138 T CA -0.525 61.250 62.100 -0.542 0.000 1.050 138 T CB 1.708 70.379 68.868 -0.328 0.000 1.159 138 T HN 0.399 nan 8.240 nan 0.000 0.469 139 Y N 3.123 122.767 120.300 -1.094 0.000 2.331 139 Y HA 0.497 5.039 4.550 -0.012 0.000 0.326 139 Y C -0.719 174.832 175.900 -0.582 0.000 1.020 139 Y CA -1.210 56.318 58.100 -0.954 0.000 1.136 139 Y CB 1.163 38.791 38.460 -1.386 0.000 1.157 139 Y HN 0.619 nan 8.280 nan 0.000 0.444 140 N N 3.672 121.889 118.700 -0.804 0.000 2.422 140 N HA 0.080 4.813 4.740 -0.012 0.000 0.264 140 N C 0.196 175.152 175.510 -0.923 0.000 1.063 140 N CA 0.372 53.024 53.050 -0.662 0.000 0.959 140 N CB 1.696 39.947 38.487 -0.393 0.000 1.087 140 N HN 0.807 nan 8.380 nan 0.000 0.483 141 S N 1.676 116.972 115.700 -0.674 0.000 2.428 141 S HA -0.055 4.408 4.470 -0.012 0.000 0.230 141 S C 1.706 176.136 174.600 -0.282 0.000 1.014 141 S CA 0.661 58.567 58.200 -0.490 0.000 0.957 141 S CB 0.192 63.240 63.200 -0.254 0.000 0.784 141 S HN 0.615 nan 8.310 nan 0.000 0.499 142 S N 1.136 116.689 115.700 -0.244 0.000 2.377 142 S HA -0.055 4.407 4.470 -0.012 0.000 0.223 142 S C 2.157 176.681 174.600 -0.128 0.000 1.030 142 S CA 1.402 59.514 58.200 -0.147 0.000 0.970 142 S CB -0.329 62.796 63.200 -0.125 0.000 0.830 142 S HN 0.813 nan 8.310 nan 0.000 0.473 143 T N -1.191 113.263 114.554 -0.167 0.000 3.040 143 T HA 0.299 4.641 4.350 -0.012 0.000 0.250 143 T C 0.416 175.059 174.700 -0.096 0.000 1.058 143 T CA -0.116 61.916 62.100 -0.113 0.000 0.988 143 T CB -0.292 68.513 68.868 -0.106 0.000 0.993 143 T HN 0.291 nan 8.240 nan 0.000 0.519 144 K N 0.256 120.552 120.400 -0.173 0.000 3.160 144 K HA -0.108 4.205 4.320 -0.012 0.000 0.280 144 K C -0.663 175.993 176.600 0.094 0.000 1.154 144 K CA 0.321 56.581 56.287 -0.045 0.000 0.822 144 K CB -2.337 30.213 32.500 0.083 0.000 1.239 144 K HN 0.392 nan 8.250 nan 0.000 0.489 145 V N 2.067 121.957 119.914 -0.041 0.000 2.348 145 V HA 0.293 4.405 4.120 -0.012 0.000 0.270 145 V C 0.092 176.268 176.094 0.137 0.000 1.037 145 V CA -0.431 61.904 62.300 0.058 0.000 0.872 145 V CB 0.328 32.137 31.823 -0.024 0.000 1.002 145 V HN 0.142 nan 8.190 nan 0.000 0.464 146 F N 4.446 124.475 119.950 0.132 0.000 2.379 146 F HA 0.684 5.204 4.527 -0.013 0.000 0.332 146 F C 0.581 176.391 175.800 0.017 0.000 1.096 146 F CA 0.117 58.181 58.000 0.108 0.000 1.105 146 F CB 1.675 40.723 39.000 0.079 0.000 1.189 146 F HN 0.540 nan 8.300 nan 0.000 0.515 147 S N 3.235 119.033 115.700 0.163 0.000 2.543 147 S HA 0.777 5.240 4.470 -0.012 0.000 0.273 147 S C -1.768 172.888 174.600 0.093 0.000 1.152 147 S CA -0.888 57.383 58.200 0.118 0.000 0.910 147 S CB 1.127 64.327 63.200 -0.000 0.000 1.105 147 S HN 0.480 nan 8.310 nan 0.000 0.465 148 V N 1.651 121.624 119.914 0.099 0.000 2.823 148 V HA 0.874 4.987 4.120 -0.012 0.000 0.312 148 V C -0.434 175.678 176.094 0.029 0.000 1.072 148 V CA -0.538 61.803 62.300 0.069 0.000 0.937 148 V CB 2.262 34.114 31.823 0.050 0.000 1.013 148 V HN 1.031 nan 8.190 nan 0.000 0.430 149 S N 3.642 119.356 115.700 0.024 0.000 2.668 149 S HA 0.582 5.045 4.470 -0.012 0.000 0.277 149 S C -1.115 173.469 174.600 -0.028 0.000 1.170 149 S CA -0.391 57.811 58.200 0.004 0.000 0.994 149 S CB 1.454 64.647 63.200 -0.011 0.000 1.051 149 S HN 0.621 nan 8.310 nan 0.000 0.484 150 L N 3.735 124.935 121.223 -0.039 0.000 2.317 150 L HA 0.807 5.140 4.340 -0.012 0.000 0.281 150 L C -0.731 176.123 176.870 -0.027 0.000 1.024 150 L CA -0.177 54.562 54.840 -0.169 0.000 0.810 150 L CB 1.454 43.331 42.059 -0.305 0.000 1.240 150 L HN 0.853 nan 8.230 nan 0.000 0.427 151 S N 1.933 117.625 115.700 -0.012 0.000 2.626 151 S HA 0.254 4.717 4.470 -0.012 0.000 0.275 151 S C -1.116 173.580 174.600 0.160 0.000 1.175 151 S CA -0.967 57.312 58.200 0.132 0.000 0.982 151 S CB 1.220 64.449 63.200 0.048 0.000 1.093 151 S HN 0.611 nan 8.310 nan 0.000 0.472 152 N N 3.861 122.720 118.700 0.265 0.000 2.439 152 N HA 0.376 5.109 4.740 -0.012 0.000 0.243 152 N C -1.578 173.971 175.510 0.065 0.000 1.088 152 N CA -2.249 50.903 53.050 0.170 0.000 0.940 152 N CB 0.929 39.471 38.487 0.091 0.000 1.180 152 N HN 0.330 nan 8.380 nan 0.000 0.505 153 P HA -0.085 nan 4.420 nan 0.000 0.219 153 P C 0.936 178.245 177.300 0.015 0.000 1.146 153 P CA 1.022 64.136 63.100 0.023 0.000 0.808 153 P CB 0.277 31.988 31.700 0.018 0.000 0.779 154 S N -0.954 114.753 115.700 0.013 0.000 2.419 154 S HA -0.098 4.364 4.470 -0.012 0.000 0.233 154 S C 1.739 176.336 174.600 -0.005 0.000 1.016 154 S CA 2.010 60.212 58.200 0.002 0.000 0.974 154 S CB -0.849 62.348 63.200 -0.004 0.000 0.786 154 S HN 0.466 nan 8.310 nan 0.000 0.492 155 T N -3.477 111.072 114.554 -0.008 0.000 3.176 155 T HA 0.515 4.858 4.350 -0.012 0.000 0.259 155 T C 1.184 175.882 174.700 -0.003 0.000 0.978 155 T CA 0.536 62.628 62.100 -0.013 0.000 1.050 155 T CB 0.296 69.144 68.868 -0.033 0.000 1.136 155 T HN 0.618 nan 8.240 nan 0.000 0.465 156 G N 1.616 110.419 108.800 0.005 0.000 2.468 156 G HA2 -0.019 3.933 3.960 -0.012 0.000 0.143 156 G HA3 -0.019 3.933 3.960 -0.012 0.000 0.143 156 G C -0.448 174.468 174.900 0.026 0.000 1.065 156 G CA -0.510 44.601 45.100 0.019 0.000 0.776 156 G HN 0.522 nan 8.290 nan 0.000 0.486 157 K N 1.077 121.497 120.400 0.032 0.000 2.159 157 K HA 0.755 5.067 4.320 -0.012 0.000 0.266 157 K C -0.039 176.649 176.600 0.147 0.000 0.975 157 K CA -0.016 56.301 56.287 0.049 0.000 0.865 157 K CB 1.519 33.993 32.500 -0.043 0.000 1.087 157 K HN 0.823 nan 8.250 nan 0.000 0.446 158 S N 2.308 118.097 115.700 0.149 0.000 2.776 158 S HA 0.379 4.842 4.470 -0.012 0.000 0.284 158 S C -0.980 173.720 174.600 0.168 0.000 1.160 158 S CA -1.000 57.299 58.200 0.166 0.000 1.051 158 S CB 0.368 63.621 63.200 0.088 0.000 1.037 158 S HN 0.486 nan 8.310 nan 0.000 0.485 159 N N 3.349 122.183 118.700 0.224 0.000 2.469 159 N HA 0.442 5.175 4.740 -0.012 0.000 0.239 159 N C -0.694 174.871 175.510 0.092 0.000 1.053 159 N CA -0.389 52.776 53.050 0.191 0.000 0.937 159 N CB 0.633 39.305 38.487 0.308 0.000 1.163 159 N HN 0.589 nan 8.380 nan 0.000 0.509 160 N N 0.492 119.234 118.700 0.072 0.000 2.563 160 N HA 0.726 5.459 4.740 -0.012 0.000 0.288 160 N C -1.089 174.440 175.510 0.032 0.000 1.246 160 N CA -0.759 52.315 53.050 0.039 0.000 0.946 160 N CB 1.383 39.891 38.487 0.035 0.000 1.213 160 N HN 0.139 nan 8.380 nan 0.000 0.578 161 V N -1.702 118.227 119.914 0.025 0.000 3.279 161 V HA 0.706 4.819 4.120 -0.012 0.000 0.281 161 V C -1.712 174.407 176.094 0.042 0.000 1.601 161 V CA -0.363 61.952 62.300 0.025 0.000 1.044 161 V CB 1.811 33.635 31.823 0.002 0.000 1.205 161 V HN 0.755 nan 8.190 nan 0.000 0.464 162 S N 1.769 117.496 115.700 0.046 0.000 2.558 162 S HA 0.813 5.276 4.470 -0.012 0.000 0.277 162 S C -1.153 173.486 174.600 0.065 0.000 1.143 162 S CA 0.415 58.658 58.200 0.072 0.000 0.865 162 S CB 1.851 65.082 63.200 0.051 0.000 1.102 162 S HN 1.730 nan 8.310 nan 0.000 0.454 163 T N 1.273 115.888 114.554 0.101 0.000 2.830 163 T HA 0.592 4.934 4.350 -0.012 0.000 0.322 163 T C -1.136 173.637 174.700 0.122 0.000 1.501 163 T CA 0.005 62.151 62.100 0.078 0.000 1.036 163 T CB 1.383 70.267 68.868 0.028 0.000 1.379 163 T HN 1.056 nan 8.240 nan 0.000 0.493 164 T N 0.697 115.307 114.554 0.092 0.000 2.761 164 T HA 0.600 4.943 4.350 -0.012 0.000 0.296 164 T C -0.062 174.714 174.700 0.127 0.000 0.934 164 T CA -0.609 61.563 62.100 0.119 0.000 1.091 164 T CB 0.736 69.651 68.868 0.078 0.000 0.896 164 T HN 0.659 nan 8.240 nan 0.000 0.515 165 V N 2.912 122.955 119.914 0.215 0.000 2.588 165 V HA 0.526 4.639 4.120 -0.012 0.000 0.304 165 V C -0.613 175.617 176.094 0.227 0.000 1.042 165 V CA -0.829 61.563 62.300 0.154 0.000 0.877 165 V CB 1.629 33.485 31.823 0.055 0.000 0.996 165 V HN 1.030 nan 8.190 nan 0.000 0.425 166 E N 5.758 126.048 120.200 0.150 0.000 2.081 166 E HA 0.344 4.686 4.350 -0.012 0.000 0.276 166 E C -0.442 176.254 176.600 0.159 0.000 0.950 166 E CA -0.366 56.139 56.400 0.177 0.000 0.776 166 E CB 1.543 31.320 29.700 0.128 0.000 1.094 166 E HN 0.834 nan 8.360 nan 0.000 0.402 167 L N 4.074 125.415 121.223 0.196 0.000 2.872 167 L HA 0.221 4.553 4.340 -0.012 0.000 0.245 167 L C 1.152 178.150 176.870 0.214 0.000 1.211 167 L CA 0.043 54.984 54.840 0.168 0.000 1.013 167 L CB 0.204 42.271 42.059 0.014 0.000 1.326 167 L HN 0.488 nan 8.230 nan 0.000 0.525 168 E N 1.614 121.928 120.200 0.190 0.000 2.301 168 E HA 0.023 4.365 4.350 -0.012 0.000 0.195 168 E C -0.110 176.575 176.600 0.143 0.000 1.171 168 E CA -0.075 56.420 56.400 0.160 0.000 1.142 168 E CB 0.171 29.949 29.700 0.129 0.000 1.218 168 E HN 0.294 nan 8.360 nan 0.000 0.448 169 K N 0.876 121.381 120.400 0.176 0.000 2.234 169 K HA 0.070 4.382 4.320 -0.012 0.000 0.277 169 K C 0.687 177.367 176.600 0.132 0.000 1.038 169 K CA -0.305 56.064 56.287 0.137 0.000 0.888 169 K CB 1.343 33.922 32.500 0.132 0.000 1.091 169 K HN 0.100 nan 8.250 nan 0.000 0.467 170 E N 2.011 122.263 120.200 0.088 0.000 2.208 170 E HA -0.186 4.156 4.350 -0.012 0.000 0.202 170 E C 0.233 176.881 176.600 0.079 0.000 1.014 170 E CA 1.155 57.604 56.400 0.081 0.000 0.819 170 E CB 0.186 29.919 29.700 0.055 0.000 0.735 170 E HN 0.430 nan 8.360 nan 0.000 0.469 171 V N -0.845 119.088 119.914 0.032 0.000 2.322 171 V HA 0.218 4.331 4.120 -0.012 0.000 0.258 171 V C -0.228 175.817 176.094 -0.081 0.000 1.074 171 V CA -0.372 61.909 62.300 -0.031 0.000 0.909 171 V CB 0.147 31.905 31.823 -0.107 0.000 1.090 171 V HN 0.194 nan 8.190 nan 0.000 0.486 172 Y N 1.044 121.385 120.300 0.067 0.000 2.782 172 Y HA 0.034 4.576 4.550 -0.013 0.000 0.333 172 Y C 1.543 177.489 175.900 0.077 0.000 0.882 172 Y CA 0.249 58.388 58.100 0.065 0.000 0.873 172 Y CB -0.672 37.823 38.460 0.058 0.000 1.386 172 Y HN 0.609 nan 8.280 nan 0.000 0.541 173 D N 0.480 121.030 120.400 0.251 0.000 3.818 173 D HA -0.285 4.348 4.640 -0.012 0.000 0.506 173 D C 0.025 176.295 176.300 -0.049 0.000 1.227 173 D CA 2.656 56.725 54.000 0.116 0.000 1.422 173 D CB -0.699 40.253 40.800 0.252 0.000 0.651 173 D HN 0.357 nan 8.370 nan 0.000 0.626 174 W N 0.200 121.582 121.300 0.136 0.000 2.471 174 W HA 0.518 5.173 4.660 -0.009 0.000 0.318 174 W C -0.014 176.556 176.519 0.085 0.000 1.034 174 W CA -0.915 56.492 57.345 0.103 0.000 1.224 174 W CB 1.327 30.828 29.460 0.069 0.000 1.335 174 W HN -0.012 nan 8.180 nan 0.000 0.452 175 V N 0.030 120.082 119.914 0.230 0.000 3.204 175 V HA 0.834 4.946 4.120 -0.012 0.000 0.316 175 V C -0.330 175.812 176.094 0.081 0.000 1.160 175 V CA -1.219 61.155 62.300 0.122 0.000 1.044 175 V CB 1.937 33.775 31.823 0.024 0.000 1.136 175 V HN 0.339 nan 8.190 nan 0.000 0.455 176 S N 1.240 116.941 115.700 0.002 0.000 2.395 176 S HA 0.430 4.893 4.470 -0.012 0.000 0.207 176 S C -0.427 174.225 174.600 0.087 0.000 1.454 176 S CA -0.345 57.857 58.200 0.003 0.000 1.211 176 S CB 0.575 63.660 63.200 -0.192 0.000 1.093 176 S HN 1.396 nan 8.310 nan 0.000 0.472 177 V N 1.357 121.267 119.914 -0.006 0.000 2.557 177 V HA 0.722 4.834 4.120 -0.012 0.000 0.301 177 V C 0.723 176.805 176.094 -0.019 0.000 1.026 177 V CA 0.517 62.728 62.300 -0.150 0.000 1.137 177 V CB -0.110 31.529 31.823 -0.307 0.000 0.917 177 V HN 0.845 nan 8.190 nan 0.000 0.484 178 G N 3.397 111.879 108.800 -0.530 0.000 2.570 178 G HA2 0.659 4.612 3.960 -0.012 0.000 0.310 178 G HA3 0.659 4.612 3.960 -0.012 0.000 0.310 178 G C -1.743 172.397 174.900 -1.267 0.000 1.266 178 G CA -0.880 43.629 45.100 -0.985 0.000 0.825 178 G HN 0.574 nan 8.290 nan 0.000 0.483 179 F N 0.068 119.496 119.950 -0.869 0.000 2.546 179 F HA 0.810 5.329 4.527 -0.012 0.000 0.320 179 F C 0.438 175.910 175.800 -0.548 0.000 1.076 179 F CA -1.416 56.204 58.000 -0.633 0.000 0.928 179 F CB 2.585 41.239 39.000 -0.576 0.000 1.189 179 F HN 0.311 nan 8.300 nan 0.000 0.465 180 S N 1.659 117.283 115.700 -0.127 0.000 2.652 180 S HA 0.740 5.203 4.470 -0.012 0.000 0.252 180 S C -0.944 173.593 174.600 -0.105 0.000 1.219 180 S CA -0.410 57.721 58.200 -0.116 0.000 1.151 180 S CB 0.263 63.425 63.200 -0.063 0.000 1.080 180 S HN 0.790 nan 8.310 nan 0.000 0.481 181 A N 4.034 126.769 122.820 -0.141 0.000 2.252 181 A HA 0.658 4.970 4.320 -0.012 0.000 0.309 181 A C 0.391 177.908 177.584 -0.113 0.000 1.285 181 A CA -0.333 51.537 52.037 -0.279 0.000 0.900 181 A CB 0.255 19.033 19.000 -0.370 0.000 1.157 181 A HN 0.614 nan 8.150 nan 0.000 0.536 182 T N 1.576 116.083 114.554 -0.079 0.000 2.928 182 T HA 0.532 4.875 4.350 -0.012 0.000 0.284 182 T C 0.186 174.965 174.700 0.131 0.000 1.008 182 T CA -0.263 61.855 62.100 0.030 0.000 1.057 182 T CB 1.375 70.258 68.868 0.026 0.000 1.018 182 T HN 0.605 nan 8.240 nan 0.000 0.493 183 S N 0.596 116.366 115.700 0.118 0.000 2.561 183 S HA 0.668 5.130 4.470 -0.012 0.000 0.303 183 S C 0.425 175.066 174.600 0.068 0.000 1.110 183 S CA -0.733 57.553 58.200 0.143 0.000 1.034 183 S CB 0.731 64.014 63.200 0.137 0.000 1.010 183 S HN 0.924 nan 8.310 nan 0.000 0.482 184 G N 2.322 111.159 108.800 0.062 0.000 2.621 184 G HA2 0.634 4.586 3.960 -0.012 0.000 0.271 184 G HA3 0.634 4.586 3.960 -0.012 0.000 0.271 184 G C 0.046 174.938 174.900 -0.012 0.000 1.236 184 G CA -0.082 45.013 45.100 -0.009 0.000 0.958 184 G HN 1.012 nan 8.290 nan 0.000 0.512 185 A N -1.866 120.905 122.820 -0.081 0.000 2.263 185 A HA 0.790 5.103 4.320 -0.012 0.000 0.318 185 A C 0.252 177.648 177.584 -0.313 0.000 1.111 185 A CA -0.363 51.496 52.037 -0.297 0.000 0.901 185 A CB 0.209 18.859 19.000 -0.584 0.000 1.280 185 A HN 1.070 nan 8.150 nan 0.000 0.503 186 Y N -1.071 119.132 120.300 -0.161 0.000 2.784 186 Y HA -0.415 4.128 4.550 -0.011 0.000 0.460 186 Y C 2.386 177.978 175.900 -0.512 0.000 1.134 186 Y CA 1.953 59.895 58.100 -0.262 0.000 2.627 186 Y CB -1.221 37.159 38.460 -0.134 0.000 1.163 186 Y HN 0.733 nan 8.280 nan 0.000 0.633 187 Q N 0.556 120.100 119.800 -0.428 0.000 2.500 187 Q HA -0.133 4.199 4.340 -0.012 0.000 0.213 187 Q C 0.836 176.138 176.000 -1.164 0.000 0.974 187 Q CA 1.889 57.209 55.803 -0.805 0.000 0.918 187 Q CB -0.761 27.538 28.738 -0.731 0.000 0.980 187 Q HN 0.826 nan 8.270 nan 0.000 0.505 188 W N 0.877 121.983 121.300 -0.322 0.000 3.151 188 W HA 0.383 5.036 4.660 -0.013 0.000 0.424 188 W C 1.226 177.551 176.519 -0.323 0.000 1.012 188 W CA -0.378 56.810 57.345 -0.261 0.000 2.018 188 W CB 0.553 29.854 29.460 -0.266 0.000 1.087 188 W HN -0.030 nan 8.180 nan 0.000 0.740 189 S N -0.698 114.681 115.700 -0.535 0.000 2.486 189 S HA -0.064 4.398 4.470 -0.012 0.000 0.220 189 S C 1.068 175.499 174.600 -0.282 0.000 1.011 189 S CA 0.408 58.376 58.200 -0.386 0.000 0.921 189 S CB -0.200 62.651 63.200 -0.583 0.000 0.785 189 S HN 0.431 nan 8.310 nan 0.000 0.517 190 Y N 1.754 122.037 120.300 -0.029 0.000 2.511 190 Y HA 0.348 4.890 4.550 -0.012 0.000 0.279 190 Y C 0.845 176.743 175.900 -0.003 0.000 1.157 190 Y CA -0.737 57.340 58.100 -0.039 0.000 1.300 190 Y CB -0.636 37.788 38.460 -0.059 0.000 1.052 190 Y HN 0.166 nan 8.280 nan 0.000 0.529 191 E N 2.246 122.526 120.200 0.132 0.000 2.452 191 E HA 0.102 4.445 4.350 -0.012 0.000 0.261 191 E C 0.096 176.571 176.600 -0.207 0.000 0.987 191 E CA 0.248 56.665 56.400 0.028 0.000 0.926 191 E CB 0.590 30.337 29.700 0.078 0.000 0.934 191 E HN 0.340 nan 8.360 nan 0.000 0.452 192 T N 1.689 116.055 114.554 -0.313 0.000 2.940 192 T HA 0.496 4.839 4.350 -0.012 0.000 0.288 192 T C -0.846 173.531 174.700 -0.539 0.000 1.045 192 T CA -0.917 60.961 62.100 -0.369 0.000 1.018 192 T CB 1.091 69.795 68.868 -0.274 0.000 1.151 192 T HN 0.580 nan 8.240 nan 0.000 0.529 193 H N -0.100 119.104 119.070 0.223 0.000 3.108 193 H HA 0.456 5.004 4.556 -0.013 0.000 0.301 193 H C -1.546 173.831 175.328 0.082 0.000 1.139 193 H CA -0.748 55.373 56.048 0.121 0.000 1.552 193 H CB 0.589 30.384 29.762 0.055 0.000 1.663 193 H HN 0.588 nan 8.280 nan 0.000 0.517 194 D N 2.157 122.658 120.400 0.169 0.000 2.198 194 D HA 0.416 5.048 4.640 -0.012 0.000 0.245 194 D C -0.503 175.804 176.300 0.012 0.000 1.079 194 D CA -0.390 53.655 54.000 0.076 0.000 0.854 194 D CB 2.061 42.928 40.800 0.112 0.000 1.148 194 D HN 0.149 nan 8.370 nan 0.000 0.456 195 V N 3.157 123.030 119.914 -0.068 0.000 2.525 195 V HA 0.243 4.355 4.120 -0.012 0.000 0.299 195 V C 0.607 176.796 176.094 0.159 0.000 1.034 195 V CA -0.687 61.595 62.300 -0.030 0.000 0.863 195 V CB 1.493 33.103 31.823 -0.355 0.000 0.999 195 V HN 0.555 nan 8.190 nan 0.000 0.423 196 L N 1.757 123.208 121.223 0.380 0.000 2.920 196 L HA 0.668 5.001 4.340 -0.012 0.000 0.257 196 L C 0.503 177.686 176.870 0.522 0.000 1.150 196 L CA 0.106 55.237 54.840 0.485 0.000 0.959 196 L CB 0.887 43.101 42.059 0.258 0.000 1.321 196 L HN 0.534 nan 8.230 nan 0.000 0.555 197 S N -0.344 115.690 115.700 0.558 0.000 2.536 197 S HA 0.689 5.151 4.470 -0.012 0.000 0.271 197 S C -2.392 172.577 174.600 0.615 0.000 1.134 197 S CA -0.289 58.135 58.200 0.374 0.000 0.897 197 S CB 2.179 65.533 63.200 0.256 0.000 1.094 197 S HN 0.312 nan 8.310 nan 0.000 0.473 198 W N 3.419 124.846 121.300 0.213 0.000 3.800 198 W HA 0.605 5.257 4.660 -0.014 0.000 0.299 198 W C -1.743 174.918 176.519 0.237 0.000 1.231 198 W CA -0.355 57.217 57.345 0.379 0.000 1.232 198 W CB 1.225 31.068 29.460 0.637 0.000 1.291 198 W HN 0.748 nan 8.180 nan 0.000 0.514 199 S N 6.220 121.952 115.700 0.054 0.000 2.538 199 S HA 0.840 5.302 4.470 -0.012 0.000 0.288 199 S C -1.816 172.502 174.600 -0.470 0.000 1.108 199 S CA -0.323 57.700 58.200 -0.295 0.000 0.971 199 S CB 0.886 64.017 63.200 -0.114 0.000 1.041 199 S HN 0.463 nan 8.310 nan 0.000 0.483 200 F N 2.538 121.805 119.950 -1.139 0.000 2.640 200 F HA 0.814 5.335 4.527 -0.010 0.000 0.324 200 F C -0.531 174.877 175.800 -0.653 0.000 1.077 200 F CA -0.305 57.166 58.000 -0.881 0.000 0.965 200 F CB 2.193 40.445 39.000 -1.246 0.000 1.351 200 F HN 0.583 nan 8.300 nan 0.000 0.487 201 S N 2.375 117.454 115.700 -1.035 0.000 2.428 201 S HA 0.405 4.868 4.470 -0.012 0.000 0.269 201 S C -1.465 172.811 174.600 -0.540 0.000 1.026 201 S CA -0.347 57.510 58.200 -0.572 0.000 1.019 201 S CB 0.077 63.037 63.200 -0.399 0.000 1.191 201 S HN 1.059 nan 8.310 nan 0.000 0.429 202 S N 4.397 119.952 115.700 -0.242 0.000 2.608 202 S HA 0.876 5.338 4.470 -0.012 0.000 0.291 202 S C -0.985 173.510 174.600 -0.176 0.000 1.146 202 S CA -0.647 57.461 58.200 -0.152 0.000 1.043 202 S CB 1.322 64.538 63.200 0.027 0.000 1.037 202 S HN 0.648 nan 8.310 nan 0.000 0.520 203 K N 1.038 121.267 120.400 -0.284 0.000 2.542 203 K HA 0.491 4.804 4.320 -0.012 0.000 0.259 203 K C -1.873 174.503 176.600 -0.372 0.000 0.932 203 K CA -0.252 55.900 56.287 -0.226 0.000 0.820 203 K CB 1.669 34.067 32.500 -0.170 0.000 1.345 203 K HN 0.654 nan 8.250 nan 0.000 0.432 204 F N 1.352 121.280 119.950 -0.036 0.000 2.611 204 F HA 0.590 5.109 4.527 -0.013 0.000 0.324 204 F C 0.131 175.911 175.800 -0.034 0.000 1.061 204 F CA -0.854 57.126 58.000 -0.033 0.000 0.954 204 F CB 1.268 40.252 39.000 -0.025 0.000 1.301 204 F HN 0.419 nan 8.300 nan 0.000 0.482 205 I N 0.000 120.687 120.570 0.195 0.000 2.984 205 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 205 I CA 0.000 61.352 61.300 0.087 0.000 1.566 205 I CB 0.000 38.018 38.000 0.029 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494