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 1jio_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTVPDLESDS FHVDWYRTYA ELRETAPVTP VRFLGQDAWL VTGYDEAKAA DATA SEQUENCE LSDLRLSSDP KKKYPGVEVE FPAYLGFPED VRNYFATNMG TSDPPTHTRL DATA SEQUENCE RKLVSQEFTV RRVEAMRPRV EQITAELLDE VGDSGVVDIV DRFAHPLPIK DATA SEQUENCE VICELLGVDE KYRGEFGRWS SEILVMDPER AEQRGQAARE VVNFILDLVE DATA SEQUENCE RRRTEPGDDL LSALIRVQDD DDGRLSADEL TSIALVLLLA GFEASVSLIG DATA SEQUENCE IGTYLLLTHP DQLALVRRDP SALPNAVEEI LRYIAPPETT TRFAAEEVEI DATA SEQUENCE GGVAIPQYST VLVANGAANR DPKQFPDPHR FDVTRDTRGH LSFGQGIHFC DATA SEQUENCE MGRPLAKLEG EVALRALFGR FPALSLGIDA DDVVWRRSLL LRGIDHLPVR DATA SEQUENCE LDG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.694 174.700 -0.011 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 T N 3.254 117.802 114.554 -0.010 0.000 2.809 3 T HA 0.627 5.141 4.350 0.273 0.000 0.296 3 T C 0.032 174.724 174.700 -0.013 0.000 1.015 3 T CA -0.083 62.011 62.100 -0.010 0.000 0.954 3 T CB 1.312 70.177 68.868 -0.005 0.000 0.950 3 T HN 1.067 nan 8.240 nan 0.000 0.450 4 V N 2.871 122.772 119.914 -0.023 0.000 2.488 4 V HA 0.509 4.792 4.120 0.273 0.000 0.277 4 V C -2.459 173.637 176.094 0.003 0.000 1.046 4 V CA -2.145 60.133 62.300 -0.036 0.000 0.986 4 V CB -0.079 31.700 31.823 -0.074 0.000 0.989 4 V HN 0.517 nan 8.190 nan 0.000 0.475 5 P HA 0.189 nan 4.420 nan 0.000 0.268 5 P C -0.763 176.608 177.300 0.118 0.000 1.208 5 P CA 0.111 63.286 63.100 0.124 0.000 0.777 5 P CB 0.366 32.206 31.700 0.234 0.000 0.875 6 D N 1.780 122.302 120.400 0.203 0.000 2.440 6 D HA 0.130 4.933 4.640 0.273 0.000 0.239 6 D C 0.952 177.378 176.300 0.210 0.000 1.084 6 D CA -0.332 53.763 54.000 0.158 0.000 0.843 6 D CB 1.018 41.899 40.800 0.136 0.000 1.097 6 D HN 0.235 nan 8.370 nan 0.000 0.531 7 L N 2.684 123.867 121.223 -0.067 0.000 2.549 7 L HA -0.050 4.453 4.340 0.273 0.000 0.229 7 L C 1.541 178.421 176.870 0.017 0.000 1.158 7 L CA 0.802 55.348 54.840 -0.491 0.000 0.842 7 L CB -0.044 41.411 42.059 -1.006 0.000 0.952 7 L HN 0.406 nan 8.230 nan 0.000 0.452 8 E N -0.330 120.027 120.200 0.263 0.000 2.474 8 E HA 0.001 4.515 4.350 0.273 0.000 0.194 8 E C 1.099 177.862 176.600 0.272 0.000 1.041 8 E CA 0.014 56.597 56.400 0.306 0.000 0.874 8 E CB 0.343 30.181 29.700 0.231 0.000 0.914 8 E HN 0.432 nan 8.360 nan 0.000 0.498 9 S N 0.598 116.461 115.700 0.273 0.000 2.608 9 S HA 0.012 4.645 4.470 0.273 0.000 0.261 9 S C 0.524 175.247 174.600 0.205 0.000 1.314 9 S CA -0.457 57.856 58.200 0.188 0.000 0.992 9 S CB 1.014 64.287 63.200 0.121 0.000 0.935 9 S HN -0.126 nan 8.310 nan 0.000 0.564 10 D N 0.696 121.162 120.400 0.111 0.000 2.348 10 D HA 0.039 4.843 4.640 0.273 0.000 0.216 10 D C 1.734 178.028 176.300 -0.010 0.000 0.970 10 D CA 0.892 54.955 54.000 0.105 0.000 0.889 10 D CB -0.226 40.612 40.800 0.063 0.000 0.912 10 D HN 0.515 nan 8.370 nan 0.000 0.524 11 S N -0.210 115.395 115.700 -0.158 0.000 2.442 11 S HA -0.110 4.524 4.470 0.273 0.000 0.236 11 S C 0.954 175.202 174.600 -0.586 0.000 1.007 11 S CA 0.604 58.568 58.200 -0.394 0.000 0.965 11 S CB -0.158 62.691 63.200 -0.586 0.000 0.773 11 S HN 0.286 nan 8.310 nan 0.000 0.504 12 F N 0.368 120.135 119.950 -0.306 0.000 2.641 12 F HA 0.271 4.959 4.527 0.270 0.000 0.302 12 F C 1.300 176.480 175.800 -1.033 0.000 1.098 12 F CA -0.032 57.582 58.000 -0.643 0.000 1.318 12 F CB 0.145 38.700 39.000 -0.742 0.000 1.035 12 F HN 0.265 nan 8.300 nan 0.000 0.551 13 H N -1.584 117.455 119.070 -0.052 0.000 3.297 13 H HA 0.412 5.130 4.556 0.271 0.000 0.254 13 H C -0.753 174.678 175.328 0.172 0.000 1.192 13 H CA 0.250 56.197 56.048 -0.169 0.000 1.058 13 H CB 0.687 30.357 29.762 -0.152 0.000 1.777 13 H HN -0.167 nan 8.280 nan 0.000 0.696 14 V N 1.403 121.518 119.914 0.335 0.000 2.509 14 V HA 0.073 4.357 4.120 0.273 0.000 0.289 14 V C 0.069 176.233 176.094 0.115 0.000 1.026 14 V CA -0.894 61.561 62.300 0.258 0.000 0.872 14 V CB 2.026 33.921 31.823 0.120 0.000 1.017 14 V HN 0.300 nan 8.190 nan 0.000 0.436 15 D N 2.999 123.388 120.400 -0.020 0.000 2.701 15 D HA -0.265 4.538 4.640 0.273 0.000 0.235 15 D C 0.865 176.981 176.300 -0.307 0.000 1.155 15 D CA 1.661 55.497 54.000 -0.273 0.000 0.649 15 D CB -0.475 40.233 40.800 -0.154 0.000 1.050 15 D HN 0.890 nan 8.370 nan 0.000 0.425 16 W N -1.695 119.395 121.300 -0.350 0.000 2.421 16 W HA -0.115 4.703 4.660 0.264 0.000 0.270 16 W C 1.380 177.552 176.519 -0.577 0.000 1.233 16 W CA 0.493 57.509 57.345 -0.548 0.000 1.226 16 W CB -0.854 28.208 29.460 -0.664 0.000 1.121 16 W HN 0.168 nan 8.180 nan 0.000 0.579 17 Y N 1.010 120.951 120.300 -0.598 0.000 2.373 17 Y HA -0.114 4.601 4.550 0.275 0.000 0.293 17 Y C 2.896 178.761 175.900 -0.058 0.000 1.129 17 Y CA 1.881 59.853 58.100 -0.213 0.000 1.226 17 Y CB -1.064 37.220 38.460 -0.294 0.000 1.000 17 Y HN 0.009 nan 8.280 nan 0.000 0.549 18 R N -0.655 119.808 120.500 -0.061 0.000 2.153 18 R HA -0.061 4.443 4.340 0.273 0.000 0.218 18 R C 2.015 178.283 176.300 -0.053 0.000 1.072 18 R CA 1.709 57.773 56.100 -0.059 0.000 0.990 18 R CB -1.121 29.094 30.300 -0.143 0.000 0.889 18 R HN 0.413 nan 8.270 nan 0.000 0.452 19 T N 0.103 114.564 114.554 -0.156 0.000 2.857 19 T HA 0.002 4.515 4.350 0.273 0.000 0.266 19 T C 1.361 176.026 174.700 -0.059 0.000 1.048 19 T CA 1.345 63.310 62.100 -0.225 0.000 1.139 19 T CB -0.355 68.200 68.868 -0.521 0.000 0.874 19 T HN 0.381 nan 8.240 nan 0.000 0.455 20 Y N 1.701 122.029 120.300 0.047 0.000 2.200 20 Y HA 0.104 4.815 4.550 0.268 0.000 0.290 20 Y C 2.718 178.680 175.900 0.104 0.000 1.137 20 Y CA 0.047 58.219 58.100 0.120 0.000 1.163 20 Y CB -1.141 37.419 38.460 0.168 0.000 0.988 20 Y HN 0.192 nan 8.280 nan 0.000 0.518 21 A N 0.027 123.012 122.820 0.275 0.000 1.978 21 A HA -0.216 4.267 4.320 0.273 0.000 0.220 21 A C 2.112 179.772 177.584 0.126 0.000 1.170 21 A CA 1.883 54.036 52.037 0.193 0.000 0.636 21 A CB -0.585 18.542 19.000 0.211 0.000 0.810 21 A HN 0.542 nan 8.150 nan 0.000 0.448 22 E N -0.268 119.986 120.200 0.091 0.000 2.072 22 E HA -0.099 4.414 4.350 0.273 0.000 0.191 22 E C 1.964 178.606 176.600 0.069 0.000 0.985 22 E CA 1.030 57.462 56.400 0.053 0.000 0.801 22 E CB -0.249 29.455 29.700 0.007 0.000 0.750 22 E HN 0.631 nan 8.360 nan 0.000 0.452 23 L N 0.558 121.842 121.223 0.102 0.000 2.027 23 L HA -0.145 4.359 4.340 0.273 0.000 0.206 23 L C 2.784 179.719 176.870 0.108 0.000 1.074 23 L CA 1.019 55.928 54.840 0.115 0.000 0.745 23 L CB -0.403 41.764 42.059 0.180 0.000 0.898 23 L HN 0.075 nan 8.230 nan 0.000 0.433 24 R N 0.504 121.079 120.500 0.124 0.000 2.091 24 R HA -0.252 4.252 4.340 0.273 0.000 0.238 24 R C 2.200 178.547 176.300 0.077 0.000 1.136 24 R CA 2.027 58.186 56.100 0.099 0.000 0.959 24 R CB -0.156 30.207 30.300 0.105 0.000 0.856 24 R HN 0.381 nan 8.270 nan 0.000 0.437 25 E N -1.013 119.231 120.200 0.074 0.000 2.153 25 E HA -0.134 4.380 4.350 0.273 0.000 0.194 25 E C 1.204 177.834 176.600 0.049 0.000 0.988 25 E CA 1.620 58.054 56.400 0.057 0.000 0.811 25 E CB 0.169 29.901 29.700 0.053 0.000 0.746 25 E HN 0.320 nan 8.360 nan 0.000 0.466 26 T N -0.430 114.156 114.554 0.052 0.000 2.937 26 T HA 0.252 4.765 4.350 0.273 0.000 0.260 26 T C 0.025 174.756 174.700 0.051 0.000 1.051 26 T CA 0.838 62.965 62.100 0.046 0.000 1.141 26 T CB 0.469 69.363 68.868 0.043 0.000 0.879 26 T HN 0.233 nan 8.240 nan 0.000 0.459 27 A N 1.394 124.251 122.820 0.062 0.000 2.458 27 A HA 0.483 4.966 4.320 0.273 0.000 0.304 27 A C -2.452 175.179 177.584 0.077 0.000 1.026 27 A CA -0.922 51.156 52.037 0.068 0.000 1.021 27 A CB 0.758 19.804 19.000 0.076 0.000 1.479 27 A HN -0.049 nan 8.150 nan 0.000 0.385 28 P HA -0.003 nan 4.420 nan 0.000 0.229 28 P C 0.129 177.469 177.300 0.067 0.000 1.150 28 P CA 1.059 64.196 63.100 0.062 0.000 0.765 28 P CB 0.124 31.852 31.700 0.047 0.000 0.783 29 V N 0.206 120.177 119.914 0.095 0.000 2.532 29 V HA 0.360 4.643 4.120 0.273 0.000 0.294 29 V C -0.033 176.198 176.094 0.228 0.000 1.036 29 V CA -0.399 61.991 62.300 0.150 0.000 0.876 29 V CB 1.894 33.785 31.823 0.112 0.000 1.012 29 V HN 0.147 nan 8.190 nan 0.000 0.432 30 T N 3.229 117.918 114.554 0.225 0.000 2.900 30 T HA 0.731 5.245 4.350 0.273 0.000 0.303 30 T C -3.283 171.352 174.700 -0.109 0.000 1.142 30 T CA -2.372 59.798 62.100 0.116 0.000 1.007 30 T CB 2.723 71.621 68.868 0.050 0.000 1.156 30 T HN 0.295 nan 8.240 nan 0.000 0.490 31 P HA 0.481 nan 4.420 nan 0.000 0.275 31 P C -0.526 176.550 177.300 -0.373 0.000 1.227 31 P CA -0.391 62.235 63.100 -0.790 0.000 0.781 31 P CB 0.914 32.140 31.700 -0.790 0.000 0.906 32 V N 0.580 120.290 119.914 -0.340 0.000 3.202 32 V HA 0.711 4.994 4.120 0.273 0.000 0.306 32 V C -1.194 174.821 176.094 -0.131 0.000 1.283 32 V CA -1.031 61.165 62.300 -0.173 0.000 1.065 32 V CB 2.617 34.351 31.823 -0.149 0.000 1.079 32 V HN 0.239 nan 8.190 nan 0.000 0.448 33 R N 1.058 121.530 120.500 -0.048 0.000 2.740 33 R HA 0.787 5.290 4.340 0.273 0.000 0.282 33 R C -1.967 174.411 176.300 0.129 0.000 0.969 33 R CA -0.395 55.714 56.100 0.014 0.000 0.918 33 R CB 2.136 32.444 30.300 0.013 0.000 1.175 33 R HN 0.882 nan 8.270 nan 0.000 0.464 34 F N 2.680 122.583 119.950 -0.079 0.000 2.683 34 F HA 0.172 4.863 4.527 0.274 0.000 0.333 34 F C -0.591 175.178 175.800 -0.053 0.000 1.160 34 F CA -0.939 57.014 58.000 -0.079 0.000 1.099 34 F CB 0.600 39.530 39.000 -0.117 0.000 1.344 34 F HN 0.427 nan 8.300 nan 0.000 0.534 35 L N 5.479 126.421 121.223 -0.468 0.000 4.001 35 L HA -0.093 4.410 4.340 0.273 0.000 0.413 35 L C 1.203 177.952 176.870 -0.201 0.000 1.185 35 L CA 1.683 56.249 54.840 -0.456 0.000 0.963 35 L CB -1.635 40.008 42.059 -0.693 0.000 1.976 35 L HN 1.580 nan 8.230 nan 0.000 0.939 36 G N -1.727 107.011 108.800 -0.104 0.000 2.176 36 G HA2 -0.282 3.842 3.960 0.273 0.000 0.253 36 G HA3 -0.282 3.842 3.960 0.273 0.000 0.253 36 G C 0.228 175.111 174.900 -0.029 0.000 0.979 36 G CA 0.640 45.709 45.100 -0.052 0.000 0.641 36 G HN 0.932 nan 8.290 nan 0.000 0.530 37 Q N 0.118 119.904 119.800 -0.024 0.000 2.387 37 Q HA 0.671 5.175 4.340 0.273 0.000 0.273 37 Q C -1.381 174.627 176.000 0.013 0.000 1.089 37 Q CA -1.106 54.700 55.803 0.006 0.000 0.824 37 Q CB 1.954 30.705 28.738 0.022 0.000 1.367 37 Q HN 0.140 nan 8.270 nan 0.000 0.443 38 D N 0.642 121.045 120.400 0.005 0.000 2.302 38 D HA 0.558 5.362 4.640 0.273 0.000 0.248 38 D C -0.767 175.515 176.300 -0.031 0.000 1.094 38 D CA 0.278 54.252 54.000 -0.043 0.000 0.897 38 D CB 1.643 42.411 40.800 -0.054 0.000 1.200 38 D HN 0.696 nan 8.370 nan 0.000 0.429 39 A N 1.714 124.458 122.820 -0.127 0.000 2.581 39 A HA 0.618 5.102 4.320 0.273 0.000 0.290 39 A C -2.070 175.354 177.584 -0.266 0.000 1.119 39 A CA -0.910 51.090 52.037 -0.062 0.000 0.670 39 A CB 1.047 20.058 19.000 0.019 0.000 1.280 39 A HN 0.492 nan 8.150 nan 0.000 0.425 40 W N -0.308 120.958 121.300 -0.057 0.000 2.656 40 W HA 0.643 5.465 4.660 0.271 0.000 0.327 40 W C -0.676 175.795 176.519 -0.080 0.000 1.041 40 W CA -0.296 57.012 57.345 -0.061 0.000 1.229 40 W CB 1.914 31.333 29.460 -0.069 0.000 1.397 40 W HN 0.563 nan 8.180 nan 0.000 0.479 41 L N 4.176 125.460 121.223 0.103 0.000 2.313 41 L HA 0.716 5.220 4.340 0.273 0.000 0.283 41 L C -1.000 175.901 176.870 0.052 0.000 1.013 41 L CA -0.740 54.112 54.840 0.020 0.000 0.816 41 L CB 1.343 43.379 42.059 -0.038 0.000 1.236 41 L HN 0.201 nan 8.230 nan 0.000 0.419 42 V N 4.477 124.393 119.914 0.004 0.000 2.328 42 V HA 0.322 4.606 4.120 0.273 0.000 0.278 42 V C 0.916 176.983 176.094 -0.046 0.000 1.021 42 V CA 0.247 62.545 62.300 -0.004 0.000 0.838 42 V CB 0.928 32.736 31.823 -0.024 0.000 0.999 42 V HN 0.942 nan 8.190 nan 0.000 0.447 43 T N 0.525 115.068 114.554 -0.018 0.000 3.054 43 T HA 0.237 4.750 4.350 0.273 0.000 0.255 43 T C 0.838 175.541 174.700 0.005 0.000 1.035 43 T CA 0.367 62.440 62.100 -0.046 0.000 0.941 43 T CB 0.447 69.320 68.868 0.007 0.000 1.026 43 T HN 0.685 nan 8.240 nan 0.000 0.533 44 G N -0.025 108.788 108.800 0.023 0.000 2.395 44 G HA2 0.428 4.551 3.960 0.273 0.000 0.283 44 G HA3 0.428 4.551 3.960 0.273 0.000 0.283 44 G C 0.050 174.984 174.900 0.057 0.000 1.178 44 G CA -0.721 44.413 45.100 0.056 0.000 0.837 44 G HN 0.207 nan 8.290 nan 0.000 0.518 45 Y N 1.304 121.615 120.300 0.018 0.000 2.114 45 Y HA -0.176 4.536 4.550 0.270 0.000 0.284 45 Y C 2.291 178.196 175.900 0.008 0.000 1.143 45 Y CA 2.407 60.523 58.100 0.027 0.000 1.135 45 Y CB 0.168 38.642 38.460 0.024 0.000 0.980 45 Y HN 0.502 nan 8.280 nan 0.000 0.499 46 D N 0.073 120.528 120.400 0.092 0.000 2.123 46 D HA -0.161 4.642 4.640 0.273 0.000 0.196 46 D C 1.952 178.202 176.300 -0.082 0.000 0.992 46 D CA 1.753 55.758 54.000 0.007 0.000 0.833 46 D CB -0.224 40.616 40.800 0.067 0.000 0.954 46 D HN 0.441 nan 8.370 nan 0.000 0.455 47 E N 0.715 120.883 120.200 -0.052 0.000 2.077 47 E HA -0.072 4.441 4.350 0.273 0.000 0.193 47 E C 2.031 178.573 176.600 -0.096 0.000 0.989 47 E CA 1.204 57.568 56.400 -0.059 0.000 0.800 47 E CB -0.435 29.248 29.700 -0.028 0.000 0.746 47 E HN 0.246 nan 8.360 nan 0.000 0.452 48 A N 1.025 123.767 122.820 -0.130 0.000 1.877 48 A HA -0.253 4.231 4.320 0.273 0.000 0.216 48 A C 2.111 179.590 177.584 -0.175 0.000 1.186 48 A CA 1.908 53.858 52.037 -0.145 0.000 0.620 48 A CB -0.494 18.413 19.000 -0.155 0.000 0.822 48 A HN 0.171 nan 8.150 nan 0.000 0.443 49 K N -0.345 119.882 120.400 -0.287 0.000 2.032 49 K HA -0.115 4.368 4.320 0.273 0.000 0.209 49 K C 2.174 178.702 176.600 -0.120 0.000 1.048 49 K CA 1.321 57.464 56.287 -0.241 0.000 0.927 49 K CB -0.356 31.937 32.500 -0.345 0.000 0.712 49 K HN 0.363 nan 8.250 nan 0.000 0.441 50 A N 1.076 123.832 122.820 -0.107 0.000 1.877 50 A HA -0.140 4.344 4.320 0.273 0.000 0.216 50 A C 2.352 179.900 177.584 -0.059 0.000 1.186 50 A CA 2.009 54.005 52.037 -0.068 0.000 0.620 50 A CB -0.982 17.980 19.000 -0.063 0.000 0.822 50 A HN 0.504 nan 8.150 nan 0.000 0.443 51 A N -0.144 122.634 122.820 -0.069 0.000 1.873 51 A HA -0.133 4.351 4.320 0.273 0.000 0.218 51 A C 2.120 179.684 177.584 -0.034 0.000 1.193 51 A CA 1.701 53.702 52.037 -0.060 0.000 0.629 51 A CB -0.780 18.180 19.000 -0.067 0.000 0.826 51 A HN 0.496 nan 8.150 nan 0.000 0.447 52 L N -0.190 121.017 121.223 -0.028 0.000 2.362 52 L HA -0.096 4.407 4.340 0.273 0.000 0.219 52 L C 2.153 179.040 176.870 0.029 0.000 1.134 52 L CA 1.116 55.963 54.840 0.012 0.000 0.807 52 L CB -0.144 41.927 42.059 0.020 0.000 0.927 52 L HN 0.313 nan 8.230 nan 0.000 0.447 53 S N -2.139 113.563 115.700 0.004 0.000 2.517 53 S HA 0.008 4.642 4.470 0.273 0.000 0.214 53 S C 0.581 175.183 174.600 0.003 0.000 0.991 53 S CA -0.147 58.057 58.200 0.007 0.000 0.906 53 S CB 0.027 63.223 63.200 -0.007 0.000 0.789 53 S HN 0.263 nan 8.310 nan 0.000 0.513 54 D N 1.924 122.321 120.400 -0.005 0.000 2.411 54 D HA 0.189 4.993 4.640 0.273 0.000 0.225 54 D C 0.792 177.097 176.300 0.008 0.000 1.156 54 D CA -0.179 53.814 54.000 -0.011 0.000 0.874 54 D CB 0.448 41.227 40.800 -0.034 0.000 1.034 54 D HN 0.162 nan 8.370 nan 0.000 0.502 55 L N 3.352 124.587 121.223 0.020 0.000 2.549 55 L HA -0.038 4.466 4.340 0.273 0.000 0.229 55 L C 2.195 179.095 176.870 0.050 0.000 1.158 55 L CA 0.414 55.280 54.840 0.044 0.000 0.842 55 L CB -0.081 42.004 42.059 0.043 0.000 0.952 55 L HN 0.231 nan 8.230 nan 0.000 0.452 56 R N 0.024 120.536 120.500 0.020 0.000 2.235 56 R HA 0.026 4.529 4.340 0.273 0.000 0.213 56 R C 0.463 176.775 176.300 0.020 0.000 1.059 56 R CA 0.467 56.575 56.100 0.012 0.000 0.997 56 R CB -0.046 30.234 30.300 -0.035 0.000 0.884 56 R HN 0.295 nan 8.270 nan 0.000 0.462 57 L N 1.818 123.052 121.223 0.020 0.000 2.334 57 L HA 0.140 4.644 4.340 0.273 0.000 0.286 57 L C 0.354 177.296 176.870 0.120 0.000 1.108 57 L CA -0.355 54.505 54.840 0.033 0.000 0.875 57 L CB 1.163 43.217 42.059 -0.008 0.000 1.246 57 L HN 0.006 nan 8.230 nan 0.000 0.439 58 S N 1.394 117.222 115.700 0.214 0.000 2.585 58 S HA 0.177 4.811 4.470 0.273 0.000 0.273 58 S C 1.038 175.831 174.600 0.321 0.000 1.339 58 S CA -0.434 57.937 58.200 0.285 0.000 1.028 58 S CB 1.202 64.636 63.200 0.391 0.000 0.906 58 S HN 0.603 nan 8.310 nan 0.000 0.528 59 S N 1.545 117.401 115.700 0.261 0.000 2.559 59 S HA 0.181 4.815 4.470 0.273 0.000 0.226 59 S C -0.310 174.436 174.600 0.243 0.000 1.000 59 S CA -0.387 57.954 58.200 0.235 0.000 0.948 59 S CB 0.088 63.248 63.200 -0.066 0.000 0.870 59 S HN 0.782 nan 8.310 nan 0.000 0.497 60 D N 2.981 123.489 120.400 0.180 0.000 2.380 60 D HA 0.216 5.020 4.640 0.273 0.000 0.230 60 D C -1.697 174.476 176.300 -0.212 0.000 1.154 60 D CA -2.007 51.996 54.000 0.006 0.000 0.859 60 D CB 1.590 42.411 40.800 0.036 0.000 1.045 60 D HN 0.075 nan 8.370 nan 0.000 0.495 61 P HA 0.025 nan 4.420 nan 0.000 0.245 61 P C 0.532 177.531 177.300 -0.502 0.000 1.206 61 P CA 0.289 62.832 63.100 -0.929 0.000 0.781 61 P CB 0.514 31.418 31.700 -1.326 0.000 0.994 62 K N 0.010 120.206 120.400 -0.340 0.000 2.400 62 K HA 0.082 4.565 4.320 0.273 0.000 0.194 62 K C 0.841 177.303 176.600 -0.229 0.000 1.033 62 K CA 0.241 56.373 56.287 -0.257 0.000 1.021 62 K CB 0.110 32.490 32.500 -0.201 0.000 0.808 62 K HN 0.182 nan 8.250 nan 0.000 0.505 63 K N 1.894 122.153 120.400 -0.235 0.000 2.326 63 K HA 0.096 4.579 4.320 0.273 0.000 0.275 63 K C -0.369 175.986 176.600 -0.408 0.000 1.018 63 K CA 0.345 56.443 56.287 -0.315 0.000 0.962 63 K CB 0.713 33.018 32.500 -0.325 0.000 0.953 63 K HN -0.082 nan 8.250 nan 0.000 0.475 64 K N 2.578 122.703 120.400 -0.458 0.000 2.182 64 K HA 0.327 4.811 4.320 0.273 0.000 0.262 64 K C -1.148 175.159 176.600 -0.487 0.000 0.957 64 K CA -0.627 55.453 56.287 -0.345 0.000 0.842 64 K CB 1.079 33.459 32.500 -0.199 0.000 1.099 64 K HN 0.359 nan 8.250 nan 0.000 0.438 65 Y N 0.835 121.093 120.300 -0.069 0.000 2.536 65 Y HA 0.299 5.012 4.550 0.272 0.000 0.347 65 Y C -2.208 173.625 175.900 -0.111 0.000 1.000 65 Y CA -2.828 55.250 58.100 -0.036 0.000 1.051 65 Y CB 1.078 39.538 38.460 -0.001 0.000 1.259 65 Y HN 0.453 nan 8.280 nan 0.000 0.468 66 P HA 0.090 nan 4.420 nan 0.000 0.260 66 P C 0.595 177.865 177.300 -0.049 0.000 1.185 66 P CA 1.307 64.420 63.100 0.022 0.000 0.763 66 P CB 0.277 32.020 31.700 0.073 0.000 0.776 67 G N 1.790 110.567 108.800 -0.038 0.000 2.233 67 G HA2 -0.207 3.916 3.960 0.273 0.000 0.270 67 G HA3 -0.207 3.916 3.960 0.273 0.000 0.270 67 G C 0.033 174.883 174.900 -0.083 0.000 1.011 67 G CA 0.245 45.317 45.100 -0.046 0.000 0.762 67 G HN 0.663 nan 8.290 nan 0.000 0.511 68 V N -0.812 119.034 119.914 -0.113 0.000 2.823 68 V HA 0.735 5.019 4.120 0.273 0.000 0.312 68 V C -1.013 175.055 176.094 -0.042 0.000 1.072 68 V CA -1.075 61.156 62.300 -0.115 0.000 0.937 68 V CB 2.017 33.662 31.823 -0.297 0.000 1.013 68 V HN 0.180 nan 8.190 nan 0.000 0.430 69 E N 4.312 124.508 120.200 -0.006 0.000 2.101 69 E HA 0.309 4.823 4.350 0.273 0.000 0.260 69 E C -0.870 175.742 176.600 0.019 0.000 0.897 69 E CA -0.319 56.081 56.400 -0.001 0.000 0.744 69 E CB 1.750 31.456 29.700 0.009 0.000 1.140 69 E HN 0.520 nan 8.360 nan 0.000 0.419 70 V N 3.217 123.101 119.914 -0.050 0.000 2.446 70 V HA -0.001 4.282 4.120 0.273 0.000 0.276 70 V C 0.421 176.528 176.094 0.022 0.000 1.030 70 V CA 0.278 62.510 62.300 -0.113 0.000 1.033 70 V CB 0.562 32.174 31.823 -0.352 0.000 0.993 70 V HN 0.482 nan 8.190 nan 0.000 0.477 71 E N 4.976 125.287 120.200 0.185 0.000 2.325 71 E HA 0.418 4.932 4.350 0.273 0.000 0.248 71 E C -1.213 175.618 176.600 0.386 0.000 0.912 71 E CA -0.501 56.027 56.400 0.213 0.000 0.782 71 E CB 0.560 30.334 29.700 0.122 0.000 1.264 71 E HN 0.366 nan 8.360 nan 0.000 0.417 72 F N 5.114 125.127 119.950 0.104 0.000 2.438 72 F HA 0.296 4.987 4.527 0.272 0.000 0.356 72 F C -1.286 174.510 175.800 -0.008 0.000 1.099 72 F CA -2.371 55.696 58.000 0.112 0.000 1.185 72 F CB 0.989 40.134 39.000 0.242 0.000 1.115 72 F HN 0.460 nan 8.300 nan 0.000 0.526 73 P HA -0.250 nan 4.420 nan 0.000 0.216 73 P C 1.404 178.593 177.300 -0.186 0.000 1.154 73 P CA 2.329 65.388 63.100 -0.069 0.000 0.865 73 P CB 0.139 31.861 31.700 0.037 0.000 0.789 74 A N -2.012 120.643 122.820 -0.275 0.000 2.139 74 A HA -0.195 4.289 4.320 0.273 0.000 0.221 74 A C 1.224 178.212 177.584 -0.994 0.000 1.159 74 A CA 1.369 53.066 52.037 -0.567 0.000 0.662 74 A CB -1.690 16.913 19.000 -0.662 0.000 0.796 74 A HN 0.319 nan 8.150 nan 0.000 0.463 75 Y N -1.512 118.517 120.300 -0.451 0.000 2.607 75 Y HA 0.357 5.071 4.550 0.274 0.000 0.266 75 Y C 0.457 176.013 175.900 -0.573 0.000 1.178 75 Y CA -1.134 56.423 58.100 -0.905 0.000 1.226 75 Y CB 0.089 38.220 38.460 -0.548 0.000 1.144 75 Y HN 0.230 nan 8.280 nan 0.000 0.528 76 L N 1.284 122.341 121.223 -0.276 0.000 2.640 76 L HA 0.155 4.658 4.340 0.273 0.000 0.280 76 L C 1.256 178.160 176.870 0.057 0.000 1.229 76 L CA 1.274 56.054 54.840 -0.101 0.000 0.919 76 L CB 0.010 41.991 42.059 -0.129 0.000 1.168 76 L HN 0.552 nan 8.230 nan 0.000 0.496 77 G N 2.971 111.832 108.800 0.101 0.000 2.155 77 G HA2 -0.314 3.809 3.960 0.273 0.000 0.257 77 G HA3 -0.314 3.809 3.960 0.273 0.000 0.257 77 G C 0.077 175.153 174.900 0.294 0.000 0.983 77 G CA 0.217 45.415 45.100 0.164 0.000 0.676 77 G HN 0.487 nan 8.290 nan 0.000 0.528 78 F N 1.382 121.317 119.950 -0.025 0.000 2.411 78 F HA 0.498 5.188 4.527 0.272 0.000 0.350 78 F C -1.302 174.477 175.800 -0.034 0.000 1.114 78 F CA -3.015 54.959 58.000 -0.043 0.000 1.135 78 F CB 1.047 40.018 39.000 -0.048 0.000 1.120 78 F HN -0.134 nan 8.300 nan 0.000 0.495 79 P HA 0.028 nan 4.420 nan 0.000 0.270 79 P C 0.791 178.123 177.300 0.052 0.000 1.223 79 P CA -0.057 63.071 63.100 0.046 0.000 0.785 79 P CB 0.754 32.459 31.700 0.008 0.000 0.923 80 E N 2.151 122.361 120.200 0.016 0.000 2.086 80 E HA -0.310 4.204 4.350 0.273 0.000 0.200 80 E C 1.324 177.911 176.600 -0.021 0.000 1.012 80 E CA 2.358 58.748 56.400 -0.016 0.000 0.812 80 E CB -0.510 29.170 29.700 -0.034 0.000 0.743 80 E HN 0.544 nan 8.360 nan 0.000 0.453 81 D N 0.260 120.660 120.400 0.000 0.000 2.144 81 D HA -0.163 4.640 4.640 0.273 0.000 0.200 81 D C 2.122 178.489 176.300 0.112 0.000 0.978 81 D CA 1.960 55.965 54.000 0.009 0.000 0.833 81 D CB -0.839 39.989 40.800 0.047 0.000 0.961 81 D HN 0.379 nan 8.370 nan 0.000 0.470 82 V N -0.842 119.163 119.914 0.152 0.000 2.453 82 V HA -0.093 4.190 4.120 0.273 0.000 0.247 82 V C 2.726 179.028 176.094 0.347 0.000 1.048 82 V CA 1.401 63.854 62.300 0.256 0.000 1.049 82 V CB -0.944 30.908 31.823 0.050 0.000 0.672 82 V HN 0.045 nan 8.190 nan 0.000 0.457 83 R N 1.021 121.648 120.500 0.212 0.000 2.083 83 R HA -0.200 4.303 4.340 0.273 0.000 0.237 83 R C 2.239 178.537 176.300 -0.002 0.000 1.137 83 R CA 2.407 58.567 56.100 0.100 0.000 0.951 83 R CB -0.625 29.601 30.300 -0.124 0.000 0.851 83 R HN 0.735 nan 8.270 nan 0.000 0.434 84 N N -0.915 117.748 118.700 -0.061 0.000 2.149 84 N HA -0.205 4.699 4.740 0.273 0.000 0.188 84 N C 1.415 176.865 175.510 -0.100 0.000 1.019 84 N CA 1.233 54.193 53.050 -0.151 0.000 0.857 84 N CB -0.129 38.209 38.487 -0.249 0.000 0.997 84 N HN 0.239 nan 8.380 nan 0.000 0.426 85 Y N -0.418 119.925 120.300 0.072 0.000 2.373 85 Y HA -0.035 4.678 4.550 0.272 0.000 0.293 85 Y C 1.525 177.460 175.900 0.058 0.000 1.129 85 Y CA 0.811 58.942 58.100 0.051 0.000 1.226 85 Y CB -0.220 38.267 38.460 0.045 0.000 1.000 85 Y HN 0.052 nan 8.280 nan 0.000 0.549 86 F N -1.464 118.600 119.950 0.191 0.000 2.615 86 F HA 0.135 4.824 4.527 0.271 0.000 0.297 86 F C 1.748 177.625 175.800 0.128 0.000 1.124 86 F CA 0.672 58.802 58.000 0.218 0.000 1.451 86 F CB 0.172 39.413 39.000 0.403 0.000 1.103 86 F HN -0.081 nan 8.300 nan 0.000 0.569 87 A N -0.768 122.139 122.820 0.144 0.000 2.749 87 A HA 0.359 4.843 4.320 0.273 0.000 0.299 87 A C 0.223 177.804 177.584 -0.005 0.000 1.105 87 A CA -0.075 51.979 52.037 0.029 0.000 0.987 87 A CB -0.569 18.315 19.000 -0.194 0.000 1.180 87 A HN 0.020 nan 8.150 nan 0.000 0.528 88 T N 2.180 116.747 114.554 0.022 0.000 3.444 88 T HA 0.290 4.804 4.350 0.273 0.000 0.265 88 T C -0.257 174.469 174.700 0.043 0.000 1.537 88 T CA -0.605 61.499 62.100 0.007 0.000 1.530 88 T CB -0.658 68.191 68.868 -0.032 0.000 0.958 88 T HN 0.770 nan 8.240 nan 0.000 0.684 89 N N 0.493 119.239 118.700 0.077 0.000 2.853 89 N HA 0.246 5.150 4.740 0.273 0.000 0.258 89 N C 1.344 176.953 175.510 0.164 0.000 1.444 89 N CA -0.996 52.113 53.050 0.099 0.000 0.837 89 N CB 1.006 39.548 38.487 0.091 0.000 1.489 89 N HN -0.058 nan 8.380 nan 0.000 0.529 90 M N -0.643 119.077 119.600 0.199 0.000 2.144 90 M HA -0.027 4.617 4.480 0.273 0.000 0.260 90 M C 1.686 178.274 176.300 0.480 0.000 1.067 90 M CA 2.429 57.955 55.300 0.377 0.000 1.095 90 M CB -2.015 30.772 32.600 0.313 0.000 1.365 90 M HN 0.727 nan 8.290 nan 0.000 0.406 91 G N 0.772 109.747 108.800 0.291 0.000 2.509 91 G HA2 -0.107 4.017 3.960 0.273 0.000 0.218 91 G HA3 -0.107 4.017 3.960 0.273 0.000 0.218 91 G C 1.118 176.043 174.900 0.041 0.000 1.124 91 G CA 1.271 46.458 45.100 0.146 0.000 0.776 91 G HN 0.705 nan 8.290 nan 0.000 0.547 92 T N -2.466 112.166 114.554 0.130 0.000 3.266 92 T HA 0.564 5.077 4.350 0.273 0.000 0.278 92 T C 0.138 174.901 174.700 0.104 0.000 1.010 92 T CA -0.413 61.748 62.100 0.101 0.000 0.909 92 T CB 0.725 69.649 68.868 0.094 0.000 1.122 92 T HN -0.021 nan 8.240 nan 0.000 0.536 93 S N 1.254 117.069 115.700 0.191 0.000 2.548 93 S HA 0.638 5.271 4.470 0.273 0.000 0.286 93 S C -1.222 173.540 174.600 0.270 0.000 1.098 93 S CA -0.885 57.441 58.200 0.210 0.000 0.930 93 S CB 1.785 65.126 63.200 0.234 0.000 1.070 93 S HN 0.342 nan 8.310 nan 0.000 0.480 94 D N 1.686 122.208 120.400 0.203 0.000 2.272 94 D HA 0.478 5.282 4.640 0.273 0.000 0.247 94 D C -2.615 173.795 176.300 0.183 0.000 0.990 94 D CA -1.720 52.394 54.000 0.190 0.000 0.931 94 D CB 0.977 41.871 40.800 0.156 0.000 1.195 94 D HN 0.119 nan 8.370 nan 0.000 0.477 95 P HA 0.087 nan 4.420 nan 0.000 0.269 95 P C -1.616 175.741 177.300 0.095 0.000 1.215 95 P CA -0.707 62.475 63.100 0.137 0.000 0.780 95 P CB 0.222 31.984 31.700 0.104 0.000 0.898 96 P HA -0.042 nan 4.420 nan 0.000 0.240 96 P C 0.899 178.235 177.300 0.061 0.000 1.190 96 P CA 0.930 64.067 63.100 0.061 0.000 0.781 96 P CB -0.057 31.666 31.700 0.038 0.000 0.931 97 T N -0.086 114.513 114.554 0.074 0.000 2.652 97 T HA -0.213 4.300 4.350 0.273 0.000 0.267 97 T C 1.767 176.516 174.700 0.081 0.000 1.039 97 T CA 1.998 64.138 62.100 0.065 0.000 1.153 97 T CB -1.103 67.806 68.868 0.069 0.000 0.863 97 T HN 0.319 nan 8.240 nan 0.000 0.428 98 H N 1.279 120.383 119.070 0.056 0.000 2.319 98 H HA -0.125 4.594 4.556 0.272 0.000 0.297 98 H C 2.151 177.499 175.328 0.033 0.000 1.097 98 H CA 2.294 58.381 56.048 0.066 0.000 1.285 98 H CB -0.759 29.044 29.762 0.067 0.000 1.368 98 H HN 0.253 nan 8.280 nan 0.000 0.495 99 T N 1.133 115.628 114.554 -0.099 0.000 2.665 99 T HA -0.250 4.264 4.350 0.273 0.000 0.268 99 T C 2.000 176.620 174.700 -0.133 0.000 1.035 99 T CA 2.148 64.166 62.100 -0.137 0.000 1.151 99 T CB -0.256 68.607 68.868 -0.008 0.000 0.862 99 T HN 0.640 nan 8.240 nan 0.000 0.438 100 R N 1.243 121.700 120.500 -0.072 0.000 2.090 100 R HA 0.137 4.640 4.340 0.273 0.000 0.228 100 R C 2.394 178.659 176.300 -0.058 0.000 1.110 100 R CA 0.957 57.027 56.100 -0.049 0.000 0.973 100 R CB -0.829 29.459 30.300 -0.020 0.000 0.869 100 R HN 0.296 nan 8.270 nan 0.000 0.440 101 L N 0.696 121.877 121.223 -0.069 0.000 2.046 101 L HA -0.060 4.444 4.340 0.273 0.000 0.208 101 L C 3.051 179.881 176.870 -0.066 0.000 1.077 101 L CA 1.559 56.371 54.840 -0.046 0.000 0.747 101 L CB -0.454 41.597 42.059 -0.013 0.000 0.896 101 L HN 0.261 nan 8.230 nan 0.000 0.432 102 R N 0.682 121.081 120.500 -0.169 0.000 2.092 102 R HA -0.194 4.310 4.340 0.273 0.000 0.231 102 R C 2.367 178.634 176.300 -0.055 0.000 1.119 102 R CA 1.458 57.478 56.100 -0.134 0.000 0.970 102 R CB -0.008 30.113 30.300 -0.298 0.000 0.864 102 R HN 0.217 nan 8.270 nan 0.000 0.440 103 K N 0.526 120.886 120.400 -0.066 0.000 2.057 103 K HA -0.107 4.377 4.320 0.273 0.000 0.206 103 K C 2.064 178.661 176.600 -0.004 0.000 1.050 103 K CA 1.205 57.475 56.287 -0.027 0.000 0.935 103 K CB -0.083 32.399 32.500 -0.030 0.000 0.715 103 K HN 0.181 nan 8.250 nan 0.000 0.439 104 L N 0.722 121.942 121.223 -0.006 0.000 2.046 104 L HA -0.178 4.325 4.340 0.273 0.000 0.208 104 L C 2.385 179.270 176.870 0.026 0.000 1.077 104 L CA 0.901 55.745 54.840 0.007 0.000 0.747 104 L CB -0.330 41.730 42.059 0.002 0.000 0.896 104 L HN 0.060 nan 8.230 nan 0.000 0.432 105 V N -1.200 118.736 119.914 0.036 0.000 2.427 105 V HA -0.220 4.064 4.120 0.273 0.000 0.248 105 V C 2.489 178.658 176.094 0.124 0.000 1.051 105 V CA 1.803 64.148 62.300 0.074 0.000 1.048 105 V CB -0.266 31.608 31.823 0.085 0.000 0.666 105 V HN 0.365 nan 8.190 nan 0.000 0.456 106 S N -0.398 115.360 115.700 0.096 0.000 2.440 106 S HA -0.254 4.379 4.470 0.273 0.000 0.238 106 S C 1.906 176.546 174.600 0.067 0.000 1.010 106 S CA 1.238 59.490 58.200 0.086 0.000 0.972 106 S CB -0.316 62.909 63.200 0.042 0.000 0.774 106 S HN 0.679 nan 8.310 nan 0.000 0.501 107 Q N -0.038 119.795 119.800 0.055 0.000 2.291 107 Q HA -0.042 4.461 4.340 0.273 0.000 0.205 107 Q C 1.500 177.535 176.000 0.058 0.000 0.970 107 Q CA 0.774 56.602 55.803 0.043 0.000 0.876 107 Q CB 0.088 28.844 28.738 0.029 0.000 0.935 107 Q HN 0.441 nan 8.270 nan 0.000 0.455 108 E N -0.943 119.312 120.200 0.091 0.000 2.391 108 E HA 0.035 4.548 4.350 0.273 0.000 0.206 108 E C -0.217 176.500 176.600 0.195 0.000 0.851 108 E CA -0.014 56.450 56.400 0.107 0.000 1.059 108 E CB 0.344 30.091 29.700 0.079 0.000 1.065 108 E HN 0.087 nan 8.360 nan 0.000 0.512 109 F N 4.109 124.068 119.950 0.015 0.000 2.541 109 F HA 0.189 4.878 4.527 0.271 0.000 0.351 109 F C 0.171 175.983 175.800 0.021 0.000 1.209 109 F CA -0.694 57.318 58.000 0.021 0.000 1.277 109 F CB -0.573 38.442 39.000 0.025 0.000 1.632 109 F HN -0.258 nan 8.300 nan 0.000 0.619 110 T N -0.565 114.007 114.554 0.030 0.000 2.944 110 T HA 0.371 4.885 4.350 0.273 0.000 0.284 110 T C 1.191 175.815 174.700 -0.126 0.000 1.010 110 T CA -0.670 61.388 62.100 -0.070 0.000 1.025 110 T CB 1.600 70.465 68.868 -0.006 0.000 1.079 110 T HN 0.024 nan 8.240 nan 0.000 0.516 111 V N 1.134 120.978 119.914 -0.116 0.000 2.490 111 V HA -0.114 4.170 4.120 0.273 0.000 0.250 111 V C 2.952 179.018 176.094 -0.046 0.000 1.061 111 V CA 2.250 64.491 62.300 -0.097 0.000 1.064 111 V CB -1.069 30.712 31.823 -0.071 0.000 0.670 111 V HN 0.956 nan 8.190 nan 0.000 0.461 112 R N 0.667 121.152 120.500 -0.025 0.000 2.070 112 R HA -0.190 4.313 4.340 0.273 0.000 0.233 112 R C 2.478 178.788 176.300 0.015 0.000 1.137 112 R CA 2.074 58.173 56.100 -0.001 0.000 0.945 112 R CB -0.496 29.808 30.300 0.006 0.000 0.845 112 R HN 0.400 nan 8.270 nan 0.000 0.430 113 R N -0.106 120.411 120.500 0.029 0.000 2.096 113 R HA -0.089 4.415 4.340 0.273 0.000 0.235 113 R C 1.934 178.274 176.300 0.067 0.000 1.127 113 R CA 1.602 57.740 56.100 0.063 0.000 0.968 113 R CB -0.110 30.256 30.300 0.111 0.000 0.861 113 R HN 0.220 nan 8.270 nan 0.000 0.440 114 V N 0.822 120.757 119.914 0.035 0.000 2.270 114 V HA -0.190 4.093 4.120 0.273 0.000 0.245 114 V C 2.183 178.297 176.094 0.033 0.000 1.043 114 V CA 2.070 64.391 62.300 0.036 0.000 1.014 114 V CB -0.460 31.340 31.823 -0.038 0.000 0.645 114 V HN 0.343 nan 8.190 nan 0.000 0.447 115 E N 0.737 120.946 120.200 0.016 0.000 2.153 115 E HA -0.168 4.346 4.350 0.273 0.000 0.194 115 E C 2.035 178.653 176.600 0.029 0.000 0.988 115 E CA 1.415 57.827 56.400 0.020 0.000 0.811 115 E CB -0.458 29.248 29.700 0.011 0.000 0.746 115 E HN 0.537 nan 8.360 nan 0.000 0.466 116 A N -0.207 122.632 122.820 0.032 0.000 2.121 116 A HA -0.082 4.402 4.320 0.273 0.000 0.218 116 A C 1.966 179.574 177.584 0.040 0.000 1.154 116 A CA 1.148 53.206 52.037 0.034 0.000 0.679 116 A CB -0.362 18.659 19.000 0.035 0.000 0.795 116 A HN 0.305 nan 8.150 nan 0.000 0.458 117 M N -1.793 117.836 119.600 0.048 0.000 2.428 117 M HA 0.094 4.738 4.480 0.273 0.000 0.239 117 M C 1.933 178.263 176.300 0.050 0.000 1.121 117 M CA 0.106 55.438 55.300 0.053 0.000 1.019 117 M CB -0.049 32.592 32.600 0.067 0.000 1.485 117 M HN 0.503 nan 8.290 nan 0.000 0.484 118 R N 1.559 122.087 120.500 0.046 0.000 2.094 118 R HA -0.172 4.332 4.340 0.273 0.000 0.239 118 R C -0.962 175.365 176.300 0.046 0.000 1.137 118 R CA 2.074 58.202 56.100 0.047 0.000 0.943 118 R CB -1.112 29.213 30.300 0.041 0.000 0.850 118 R HN 0.161 nan 8.270 nan 0.000 0.433 119 P HA -0.135 nan 4.420 nan 0.000 0.216 119 P C 0.669 177.993 177.300 0.040 0.000 1.153 119 P CA 1.222 64.345 63.100 0.038 0.000 0.848 119 P CB -0.029 31.691 31.700 0.032 0.000 0.787 120 R N -0.014 120.511 120.500 0.040 0.000 2.081 120 R HA -0.086 4.417 4.340 0.273 0.000 0.235 120 R C 1.905 178.231 176.300 0.044 0.000 1.131 120 R CA 1.464 57.588 56.100 0.040 0.000 0.960 120 R CB -1.505 28.819 30.300 0.040 0.000 0.856 120 R HN -0.003 nan 8.270 nan 0.000 0.436 121 V N 1.235 121.178 119.914 0.048 0.000 2.427 121 V HA -0.176 4.107 4.120 0.273 0.000 0.248 121 V C 2.097 178.227 176.094 0.059 0.000 1.051 121 V CA 1.893 64.224 62.300 0.051 0.000 1.048 121 V CB -0.471 31.386 31.823 0.057 0.000 0.666 121 V HN 0.344 nan 8.190 nan 0.000 0.456 122 E N 0.038 120.274 120.200 0.060 0.000 2.077 122 E HA -0.287 4.226 4.350 0.273 0.000 0.193 122 E C 2.197 178.837 176.600 0.066 0.000 0.989 122 E CA 1.492 57.933 56.400 0.067 0.000 0.800 122 E CB -0.172 29.561 29.700 0.056 0.000 0.746 122 E HN 0.691 nan 8.360 nan 0.000 0.452 123 Q N 0.496 120.328 119.800 0.054 0.000 2.046 123 Q HA -0.115 4.389 4.340 0.273 0.000 0.200 123 Q C 2.363 178.397 176.000 0.057 0.000 0.975 123 Q CA 0.973 56.806 55.803 0.050 0.000 0.836 123 Q CB -0.033 28.729 28.738 0.039 0.000 0.896 123 Q HN 0.239 nan 8.270 nan 0.000 0.428 124 I N 0.120 120.723 120.570 0.054 0.000 2.226 124 I HA -0.290 4.044 4.170 0.273 0.000 0.245 124 I C 2.189 178.357 176.117 0.085 0.000 1.100 124 I CA 1.422 62.753 61.300 0.053 0.000 1.374 124 I CB -0.399 37.620 38.000 0.031 0.000 1.057 124 I HN 0.259 nan 8.210 nan 0.000 0.413 125 T N 0.767 115.385 114.554 0.106 0.000 2.746 125 T HA -0.157 4.356 4.350 0.273 0.000 0.267 125 T C 2.056 176.894 174.700 0.229 0.000 1.039 125 T CA 1.454 63.679 62.100 0.208 0.000 1.142 125 T CB -0.306 68.688 68.868 0.209 0.000 0.866 125 T HN 0.487 nan 8.240 nan 0.000 0.444 126 A N 1.506 124.407 122.820 0.135 0.000 1.902 126 A HA -0.132 4.352 4.320 0.273 0.000 0.217 126 A C 2.212 179.850 177.584 0.089 0.000 1.181 126 A CA 1.658 53.750 52.037 0.093 0.000 0.623 126 A CB -0.560 18.474 19.000 0.058 0.000 0.818 126 A HN 0.551 nan 8.150 nan 0.000 0.443 127 E N -0.273 119.979 120.200 0.087 0.000 2.077 127 E HA -0.150 4.363 4.350 0.273 0.000 0.193 127 E C 1.967 178.627 176.600 0.100 0.000 0.989 127 E CA 1.186 57.631 56.400 0.075 0.000 0.800 127 E CB -0.276 29.459 29.700 0.060 0.000 0.746 127 E HN 0.622 nan 8.360 nan 0.000 0.452 128 L N 0.580 121.893 121.223 0.149 0.000 2.046 128 L HA -0.201 4.302 4.340 0.273 0.000 0.208 128 L C 2.413 179.400 176.870 0.196 0.000 1.077 128 L CA 0.869 55.828 54.840 0.199 0.000 0.747 128 L CB -0.295 41.951 42.059 0.311 0.000 0.896 128 L HN 0.187 nan 8.230 nan 0.000 0.432 129 L N -0.656 120.678 121.223 0.184 0.000 2.141 129 L HA -0.191 4.312 4.340 0.273 0.000 0.209 129 L C 2.103 179.031 176.870 0.096 0.000 1.094 129 L CA 0.823 55.724 54.840 0.100 0.000 0.763 129 L CB -0.561 41.516 42.059 0.030 0.000 0.908 129 L HN 0.294 nan 8.230 nan 0.000 0.437 130 D N 0.162 120.603 120.400 0.070 0.000 2.178 130 D HA -0.165 4.638 4.640 0.273 0.000 0.202 130 D C 1.882 178.218 176.300 0.060 0.000 0.974 130 D CA 1.058 55.088 54.000 0.049 0.000 0.841 130 D CB 0.026 40.846 40.800 0.034 0.000 0.953 130 D HN 0.434 nan 8.370 nan 0.000 0.478 131 E N 0.295 120.534 120.200 0.066 0.000 2.435 131 E HA -0.055 4.459 4.350 0.273 0.000 0.195 131 E C 2.172 178.802 176.600 0.049 0.000 1.029 131 E CA 0.123 56.555 56.400 0.054 0.000 0.865 131 E CB 0.414 30.146 29.700 0.053 0.000 0.833 131 E HN 0.242 nan 8.360 nan 0.000 0.510 132 V N -2.377 117.574 119.914 0.061 0.000 2.871 132 V HA 0.220 4.504 4.120 0.273 0.000 0.256 132 V C 1.055 177.160 176.094 0.018 0.000 1.082 132 V CA 0.738 63.050 62.300 0.020 0.000 1.105 132 V CB -0.584 31.222 31.823 -0.028 0.000 0.713 132 V HN 0.262 nan 8.190 nan 0.000 0.473 133 G N 0.443 109.286 108.800 0.071 0.000 2.500 133 G HA2 -0.135 3.988 3.960 0.273 0.000 0.209 133 G HA3 -0.135 3.988 3.960 0.273 0.000 0.209 133 G C -0.406 174.581 174.900 0.146 0.000 1.283 133 G CA 0.155 45.296 45.100 0.068 0.000 0.960 133 G HN 0.312 nan 8.290 nan 0.000 0.528 134 D N -0.008 120.460 120.400 0.112 0.000 2.500 134 D HA 0.471 5.274 4.640 0.273 0.000 0.217 134 D C 0.560 176.923 176.300 0.104 0.000 1.159 134 D CA 1.093 55.200 54.000 0.179 0.000 0.828 134 D CB 1.005 41.868 40.800 0.105 0.000 1.039 134 D HN 0.531 nan 8.370 nan 0.000 0.512 135 S N -1.076 114.636 115.700 0.020 0.000 2.615 135 S HA 0.714 5.347 4.470 0.273 0.000 0.269 135 S C -0.042 174.525 174.600 -0.056 0.000 1.161 135 S CA -0.330 57.858 58.200 -0.021 0.000 0.817 135 S CB 2.144 65.343 63.200 -0.001 0.000 1.131 135 S HN 0.312 nan 8.310 nan 0.000 0.467 136 G N -0.087 108.675 108.800 -0.063 0.000 2.685 136 G HA2 -0.011 4.112 3.960 0.273 0.000 0.387 136 G HA3 -0.011 4.112 3.960 0.273 0.000 0.387 136 G C -1.238 173.604 174.900 -0.096 0.000 1.324 136 G CA -0.490 44.571 45.100 -0.065 0.000 0.878 136 G HN 1.073 nan 8.290 nan 0.000 0.527 137 V N 0.497 120.364 119.914 -0.077 0.000 2.481 137 V HA 0.692 4.975 4.120 0.273 0.000 0.286 137 V C 0.873 176.915 176.094 -0.087 0.000 1.042 137 V CA 0.306 62.554 62.300 -0.087 0.000 0.928 137 V CB 0.989 32.779 31.823 -0.055 0.000 0.986 137 V HN 1.825 nan 8.190 nan 0.000 0.462 138 V N 0.919 120.763 119.914 -0.116 0.000 3.049 138 V HA 0.621 4.905 4.120 0.273 0.000 0.309 138 V C -0.863 175.164 176.094 -0.111 0.000 1.148 138 V CA -0.983 61.257 62.300 -0.099 0.000 0.990 138 V CB 2.180 33.928 31.823 -0.124 0.000 1.039 138 V HN 0.707 nan 8.190 nan 0.000 0.430 139 D N 2.156 122.511 120.400 -0.073 0.000 2.374 139 D HA 0.237 5.040 4.640 0.273 0.000 0.240 139 D C 0.716 176.976 176.300 -0.066 0.000 1.229 139 D CA -0.263 53.670 54.000 -0.110 0.000 0.895 139 D CB 1.205 42.004 40.800 -0.002 0.000 1.046 139 D HN 0.611 nan 8.370 nan 0.000 0.498 140 I N 4.372 124.889 120.570 -0.088 0.000 2.700 140 I HA -0.197 4.137 4.170 0.273 0.000 0.261 140 I C 1.633 177.807 176.117 0.095 0.000 1.219 140 I CA 0.918 62.212 61.300 -0.011 0.000 1.463 140 I CB 0.200 38.171 38.000 -0.049 0.000 1.092 140 I HN 0.343 nan 8.210 nan 0.000 0.452 141 V N -0.007 119.932 119.914 0.042 0.000 2.273 141 V HA -0.231 4.052 4.120 0.273 0.000 0.242 141 V C 2.193 178.348 176.094 0.101 0.000 1.035 141 V CA 2.039 64.389 62.300 0.083 0.000 1.013 141 V CB -0.806 31.039 31.823 0.037 0.000 0.652 141 V HN 0.396 nan 8.190 nan 0.000 0.452 142 D N -0.096 120.332 120.400 0.047 0.000 2.149 142 D HA -0.175 4.629 4.640 0.273 0.000 0.198 142 D C 2.143 178.486 176.300 0.071 0.000 0.990 142 D CA 1.070 55.086 54.000 0.026 0.000 0.839 142 D CB 0.048 40.851 40.800 0.005 0.000 0.948 142 D HN 0.128 nan 8.370 nan 0.000 0.460 143 R N -1.366 119.189 120.500 0.091 0.000 2.334 143 R HA 0.175 4.678 4.340 0.273 0.000 0.216 143 R C 0.643 177.089 176.300 0.242 0.000 0.905 143 R CA 0.102 56.272 56.100 0.118 0.000 1.064 143 R CB 0.099 30.440 30.300 0.068 0.000 1.046 143 R HN 0.360 nan 8.270 nan 0.000 0.508 144 F N -1.349 118.625 119.950 0.039 0.000 1.769 144 F HA 0.208 4.890 4.527 0.257 0.000 0.246 144 F C 1.664 177.511 175.800 0.079 0.000 1.187 144 F CA 0.545 58.575 58.000 0.050 0.000 1.306 144 F CB -0.462 38.556 39.000 0.031 0.000 1.792 144 F HN -0.134 nan 8.300 nan 0.000 0.401 145 A N 0.304 123.188 122.820 0.107 0.000 1.948 145 A HA -0.248 4.236 4.320 0.273 0.000 0.220 145 A C 2.107 179.715 177.584 0.040 0.000 1.177 145 A CA 2.278 54.323 52.037 0.014 0.000 0.636 145 A CB -1.422 17.668 19.000 0.150 0.000 0.815 145 A HN 0.739 nan 8.150 nan 0.000 0.449 146 H N -0.216 118.858 119.070 0.006 0.000 2.329 146 H HA -0.001 4.717 4.556 0.270 0.000 0.306 146 H C -0.695 174.614 175.328 -0.030 0.000 1.062 146 H CA 1.575 57.641 56.048 0.030 0.000 1.364 146 H CB -0.518 29.267 29.762 0.039 0.000 1.409 146 H HN 0.309 nan 8.280 nan 0.000 0.519 147 P HA -0.127 nan 4.420 nan 0.000 0.217 147 P C 2.119 179.341 177.300 -0.129 0.000 1.150 147 P CA 0.821 63.876 63.100 -0.075 0.000 0.832 147 P CB -0.051 31.650 31.700 0.002 0.000 0.787 148 L N -0.229 120.894 121.223 -0.167 0.000 1.956 148 L HA -0.132 4.371 4.340 0.273 0.000 0.216 148 L C -0.646 176.160 176.870 -0.105 0.000 1.073 148 L CA 2.771 57.503 54.840 -0.181 0.000 0.762 148 L CB -1.783 40.052 42.059 -0.373 0.000 0.889 148 L HN 0.035 nan 8.230 nan 0.000 0.433 149 P HA -0.172 nan 4.420 nan 0.000 0.216 149 P C 1.779 179.075 177.300 -0.007 0.000 1.150 149 P CA 1.589 64.701 63.100 0.020 0.000 0.837 149 P CB 0.000 31.768 31.700 0.113 0.000 0.786 150 I N -0.618 119.850 120.570 -0.171 0.000 2.202 150 I HA -0.246 4.088 4.170 0.273 0.000 0.242 150 I C 2.198 178.251 176.117 -0.105 0.000 1.091 150 I CA 1.588 62.716 61.300 -0.288 0.000 1.368 150 I CB -0.427 37.278 38.000 -0.493 0.000 1.058 150 I HN -0.082 nan 8.210 nan 0.000 0.410 151 K N 0.184 120.535 120.400 -0.082 0.000 2.147 151 K HA -0.127 4.356 4.320 0.273 0.000 0.205 151 K C 2.025 178.626 176.600 0.003 0.000 1.049 151 K CA 1.101 57.370 56.287 -0.030 0.000 0.936 151 K CB -0.083 32.400 32.500 -0.028 0.000 0.722 151 K HN 0.156 nan 8.250 nan 0.000 0.446 152 V N 1.141 121.060 119.914 0.009 0.000 2.307 152 V HA -0.217 4.067 4.120 0.273 0.000 0.245 152 V C 2.098 178.224 176.094 0.054 0.000 1.045 152 V CA 1.366 63.689 62.300 0.039 0.000 1.024 152 V CB -0.258 31.596 31.823 0.051 0.000 0.651 152 V HN 0.248 nan 8.190 nan 0.000 0.449 153 I N -0.414 120.193 120.570 0.062 0.000 2.394 153 I HA -0.189 4.145 4.170 0.273 0.000 0.251 153 I C 2.278 178.421 176.117 0.043 0.000 1.136 153 I CA 1.334 62.675 61.300 0.068 0.000 1.425 153 I CB -0.474 37.598 38.000 0.120 0.000 1.079 153 I HN 0.316 nan 8.210 nan 0.000 0.425 154 C N 0.100 119.428 119.300 0.046 0.000 2.435 154 C HA -0.092 4.532 4.460 0.273 0.000 0.279 154 C C 2.553 177.572 174.990 0.049 0.000 1.321 154 C CA 0.679 59.736 59.018 0.065 0.000 1.752 154 C CB -1.086 26.713 27.740 0.099 0.000 1.959 154 C HN 0.502 nan 8.230 nan 0.000 0.500 155 E N 0.135 120.359 120.200 0.041 0.000 2.158 155 E HA -0.130 4.384 4.350 0.273 0.000 0.191 155 E C 1.951 178.571 176.600 0.033 0.000 0.982 155 E CA 0.540 56.962 56.400 0.036 0.000 0.823 155 E CB -0.124 29.597 29.700 0.036 0.000 0.766 155 E HN 0.483 nan 8.360 nan 0.000 0.468 156 L N 0.375 121.620 121.223 0.036 0.000 2.093 156 L HA -0.111 4.393 4.340 0.273 0.000 0.208 156 L C 1.569 178.440 176.870 0.002 0.000 1.085 156 L CA 1.489 56.348 54.840 0.032 0.000 0.755 156 L CB 0.093 42.178 42.059 0.043 0.000 0.904 156 L HN 0.066 nan 8.230 nan 0.000 0.435 157 L N 0.145 121.364 121.223 -0.007 0.000 2.607 157 L HA 0.420 4.923 4.340 0.273 0.000 0.228 157 L C 1.440 178.303 176.870 -0.013 0.000 1.123 157 L CA 0.645 55.469 54.840 -0.026 0.000 0.890 157 L CB -0.830 41.205 42.059 -0.040 0.000 1.103 157 L HN 0.369 nan 8.230 nan 0.000 0.468 158 G N 0.079 108.883 108.800 0.006 0.000 2.225 158 G HA2 -0.229 3.894 3.960 0.273 0.000 0.264 158 G HA3 -0.229 3.894 3.960 0.273 0.000 0.264 158 G C 0.095 175.007 174.900 0.020 0.000 1.060 158 G CA 0.211 45.317 45.100 0.010 0.000 0.833 158 G HN 0.113 nan 8.290 nan 0.000 0.498 159 V N 0.523 120.467 119.914 0.051 0.000 2.385 159 V HA 0.411 4.695 4.120 0.273 0.000 0.269 159 V C 0.619 176.786 176.094 0.121 0.000 1.043 159 V CA 0.213 62.577 62.300 0.106 0.000 0.906 159 V CB 1.436 33.375 31.823 0.193 0.000 0.995 159 V HN 0.393 nan 8.190 nan 0.000 0.467 160 D N 2.229 122.695 120.400 0.111 0.000 3.163 160 D HA 0.142 4.946 4.640 0.273 0.000 0.228 160 D C 0.647 177.014 176.300 0.112 0.000 1.521 160 D CA -0.114 53.941 54.000 0.091 0.000 1.334 160 D CB 0.454 41.285 40.800 0.053 0.000 1.126 160 D HN 0.532 nan 8.370 nan 0.000 0.304 161 E N 1.360 121.617 120.200 0.096 0.000 2.973 161 E HA 0.336 4.850 4.350 0.273 0.000 0.279 161 E C 0.476 177.194 176.600 0.197 0.000 1.473 161 E CA 0.619 57.082 56.400 0.105 0.000 1.251 161 E CB -0.097 29.643 29.700 0.067 0.000 1.063 161 E HN 0.357 nan 8.360 nan 0.000 0.685 162 K N -3.170 117.347 120.400 0.195 0.000 0.920 162 K HA -0.156 4.328 4.320 0.273 0.000 0.792 162 K C 0.409 177.192 176.600 0.305 0.000 1.965 162 K CA 1.107 57.589 56.287 0.326 0.000 1.409 162 K CB -2.418 30.399 32.500 0.530 0.000 2.594 162 K HN 1.177 nan 8.250 nan 0.000 0.329 163 Y N 1.171 121.650 120.300 0.298 0.000 2.823 163 Y HA 0.284 4.997 4.550 0.273 0.000 0.345 163 Y C 1.798 177.595 175.900 -0.171 0.000 1.154 163 Y CA 1.597 59.697 58.100 -0.001 0.000 2.010 163 Y CB -1.174 37.232 38.460 -0.091 0.000 2.099 163 Y HN 0.805 nan 8.280 nan 0.000 0.409 164 R N 1.203 121.671 120.500 -0.053 0.000 2.285 164 R HA 0.013 4.516 4.340 0.273 0.000 0.213 164 R C 1.950 177.888 176.300 -0.603 0.000 1.068 164 R CA 1.237 57.262 56.100 -0.124 0.000 1.004 164 R CB -0.235 30.090 30.300 0.041 0.000 0.873 164 R HN 0.689 nan 8.270 nan 0.000 0.467 165 G N -1.835 106.648 108.800 -0.528 0.000 3.192 165 G HA2 0.035 4.158 3.960 0.273 0.000 0.239 165 G HA3 0.035 4.158 3.960 0.273 0.000 0.239 165 G C 0.955 175.473 174.900 -0.636 0.000 1.084 165 G CA 0.452 45.218 45.100 -0.557 0.000 0.784 165 G HN 0.418 nan 8.290 nan 0.000 0.540 166 E N 1.263 121.010 120.200 -0.755 0.000 2.251 166 E HA 0.178 4.691 4.350 0.273 0.000 0.194 166 E C 1.796 177.592 176.600 -1.341 0.000 0.964 166 E CA 0.567 56.411 56.400 -0.928 0.000 0.868 166 E CB -0.694 28.483 29.700 -0.871 0.000 0.828 166 E HN 0.542 nan 8.360 nan 0.000 0.481 167 F N 1.006 120.280 119.950 -1.126 0.000 2.250 167 F HA 0.152 4.841 4.527 0.270 0.000 0.301 167 F C 2.175 177.818 175.800 -0.263 0.000 1.077 167 F CA 0.960 58.533 58.000 -0.712 0.000 1.348 167 F CB -1.070 37.677 39.000 -0.423 0.000 1.040 167 F HN 0.116 nan 8.300 nan 0.000 0.509 168 G N 0.662 109.225 108.800 -0.394 0.000 2.432 168 G HA2 -0.284 3.840 3.960 0.273 0.000 0.219 168 G HA3 -0.284 3.840 3.960 0.273 0.000 0.219 168 G C 1.833 176.754 174.900 0.035 0.000 1.135 168 G CA 0.731 45.834 45.100 0.005 0.000 0.767 168 G HN 0.495 nan 8.290 nan 0.000 0.550 169 R N -0.987 119.375 120.500 -0.230 0.000 2.090 169 R HA -0.036 4.468 4.340 0.273 0.000 0.228 169 R C 2.215 178.529 176.300 0.024 0.000 1.110 169 R CA 1.163 57.162 56.100 -0.169 0.000 0.973 169 R CB -0.262 29.841 30.300 -0.327 0.000 0.869 169 R HN 0.430 nan 8.270 nan 0.000 0.440 170 W N 0.269 121.634 121.300 0.108 0.000 2.409 170 W HA 0.041 4.865 4.660 0.272 0.000 0.299 170 W C 2.463 179.085 176.519 0.172 0.000 1.203 170 W CA 0.714 58.131 57.345 0.121 0.000 1.298 170 W CB -1.371 28.161 29.460 0.120 0.000 1.127 170 W HN 0.177 nan 8.180 nan 0.000 0.528 171 S N 0.820 116.798 115.700 0.463 0.000 2.370 171 S HA -0.203 4.431 4.470 0.273 0.000 0.226 171 S C 2.239 177.005 174.600 0.277 0.000 1.033 171 S CA 2.474 60.908 58.200 0.389 0.000 1.011 171 S CB -0.566 62.927 63.200 0.489 0.000 0.852 171 S HN 0.277 nan 8.310 nan 0.000 0.457 172 S N 1.318 117.164 115.700 0.245 0.000 2.353 172 S HA -0.122 4.512 4.470 0.273 0.000 0.222 172 S C 1.786 176.470 174.600 0.140 0.000 1.035 172 S CA 1.229 59.529 58.200 0.167 0.000 1.025 172 S CB -0.895 62.375 63.200 0.116 0.000 0.902 172 S HN 0.505 nan 8.310 nan 0.000 0.440 173 E N 1.279 121.571 120.200 0.152 0.000 2.160 173 E HA -0.050 4.463 4.350 0.273 0.000 0.195 173 E C 2.028 178.710 176.600 0.136 0.000 0.991 173 E CA 1.007 57.484 56.400 0.130 0.000 0.810 173 E CB -0.406 29.380 29.700 0.144 0.000 0.742 173 E HN 0.674 nan 8.360 nan 0.000 0.466 174 I N 0.517 121.194 120.570 0.179 0.000 2.439 174 I HA -0.209 4.124 4.170 0.273 0.000 0.251 174 I C 2.229 178.421 176.117 0.125 0.000 1.139 174 I CA 0.472 61.887 61.300 0.192 0.000 1.438 174 I CB -0.132 38.033 38.000 0.275 0.000 1.085 174 I HN 0.046 nan 8.210 nan 0.000 0.427 175 L N 0.280 121.568 121.223 0.109 0.000 2.275 175 L HA -0.058 4.446 4.340 0.273 0.000 0.215 175 L C 0.611 177.506 176.870 0.042 0.000 1.119 175 L CA 0.476 55.357 54.840 0.068 0.000 0.790 175 L CB -0.306 41.796 42.059 0.071 0.000 0.919 175 L HN 0.009 nan 8.230 nan 0.000 0.443 176 V N 0.444 120.385 119.914 0.044 0.000 2.483 176 V HA 0.249 4.533 4.120 0.273 0.000 0.295 176 V C 0.099 176.203 176.094 0.016 0.000 1.035 176 V CA -0.256 62.056 62.300 0.019 0.000 0.896 176 V CB 1.804 33.632 31.823 0.009 0.000 0.986 176 V HN 0.121 nan 8.190 nan 0.000 0.447 177 M N 4.276 123.880 119.600 0.006 0.000 2.158 177 M HA 0.372 5.015 4.480 0.273 0.000 0.326 177 M C -0.994 175.281 176.300 -0.043 0.000 1.014 177 M CA -0.253 55.032 55.300 -0.024 0.000 0.961 177 M CB 0.794 33.373 32.600 -0.034 0.000 1.327 177 M HN 0.558 nan 8.290 nan 0.000 0.393 178 D N 3.217 123.596 120.400 -0.035 0.000 2.381 178 D HA 0.354 5.157 4.640 0.273 0.000 0.235 178 D C -1.986 174.287 176.300 -0.044 0.000 1.068 178 D CA -2.080 51.897 54.000 -0.038 0.000 0.832 178 D CB 2.147 42.932 40.800 -0.024 0.000 1.101 178 D HN 0.100 nan 8.370 nan 0.000 0.515 179 P HA -0.172 nan 4.420 nan 0.000 0.217 179 P C 0.943 178.224 177.300 -0.031 0.000 1.148 179 P CA 1.052 64.116 63.100 -0.059 0.000 0.834 179 P CB 0.429 32.089 31.700 -0.066 0.000 0.783 180 E N -0.195 119.991 120.200 -0.023 0.000 2.028 180 E HA -0.118 4.395 4.350 0.273 0.000 0.191 180 E C 1.459 178.055 176.600 -0.006 0.000 0.988 180 E CA 1.135 57.527 56.400 -0.013 0.000 0.799 180 E CB -0.550 29.144 29.700 -0.011 0.000 0.755 180 E HN 0.398 nan 8.360 nan 0.000 0.447 181 R N 0.894 121.392 120.500 -0.003 0.000 2.547 181 R HA 0.295 4.799 4.340 0.273 0.000 0.258 181 R C 1.642 177.951 176.300 0.016 0.000 1.115 181 R CA 0.272 56.377 56.100 0.008 0.000 1.152 181 R CB -0.014 30.294 30.300 0.013 0.000 1.221 181 R HN 0.058 nan 8.270 nan 0.000 0.539 182 A N 1.539 124.365 122.820 0.010 0.000 1.902 182 A HA -0.244 4.239 4.320 0.273 0.000 0.217 182 A C 2.099 179.703 177.584 0.033 0.000 1.181 182 A CA 1.500 53.550 52.037 0.022 0.000 0.623 182 A CB -0.195 18.809 19.000 0.008 0.000 0.818 182 A HN 0.480 nan 8.150 nan 0.000 0.443 183 E N -0.659 119.552 120.200 0.018 0.000 2.047 183 E HA -0.266 4.248 4.350 0.273 0.000 0.191 183 E C 2.069 178.674 176.600 0.009 0.000 0.987 183 E CA 1.462 57.868 56.400 0.012 0.000 0.799 183 E CB -0.123 29.581 29.700 0.005 0.000 0.752 183 E HN 0.612 nan 8.360 nan 0.000 0.449 184 Q N 0.187 119.997 119.800 0.017 0.000 2.224 184 Q HA -0.101 4.403 4.340 0.273 0.000 0.203 184 Q C 1.984 178.002 176.000 0.030 0.000 0.970 184 Q CA 1.218 57.035 55.803 0.024 0.000 0.865 184 Q CB -0.176 28.581 28.738 0.033 0.000 0.922 184 Q HN 0.179 nan 8.270 nan 0.000 0.445 185 R N -0.371 120.154 120.500 0.043 0.000 2.073 185 R HA -0.047 4.457 4.340 0.273 0.000 0.229 185 R C 2.097 178.393 176.300 -0.007 0.000 1.120 185 R CA 1.325 57.469 56.100 0.072 0.000 0.967 185 R CB -0.455 29.922 30.300 0.128 0.000 0.862 185 R HN 0.379 nan 8.270 nan 0.000 0.436 186 G N -0.079 108.708 108.800 -0.022 0.000 2.422 186 G HA2 -0.242 3.882 3.960 0.273 0.000 0.218 186 G HA3 -0.242 3.882 3.960 0.273 0.000 0.218 186 G C 1.188 175.961 174.900 -0.212 0.000 1.140 186 G CA 0.259 45.264 45.100 -0.158 0.000 0.775 186 G HN 0.370 nan 8.290 nan 0.000 0.545 187 Q N -0.036 119.693 119.800 -0.119 0.000 2.123 187 Q HA 0.128 4.631 4.340 0.273 0.000 0.199 187 Q C 2.972 178.865 176.000 -0.177 0.000 0.966 187 Q CA 1.038 56.769 55.803 -0.121 0.000 0.845 187 Q CB -0.154 28.550 28.738 -0.056 0.000 0.907 187 Q HN 0.467 nan 8.270 nan 0.000 0.439 188 A N 0.911 123.655 122.820 -0.126 0.000 1.930 188 A HA -0.080 4.404 4.320 0.273 0.000 0.217 188 A C 2.255 179.697 177.584 -0.236 0.000 1.175 188 A CA 1.449 53.409 52.037 -0.129 0.000 0.627 188 A CB -0.705 18.363 19.000 0.114 0.000 0.815 188 A HN 0.386 nan 8.150 nan 0.000 0.443 189 A N -0.112 122.537 122.820 -0.285 0.000 1.933 189 A HA -0.158 4.326 4.320 0.273 0.000 0.218 189 A C 2.203 179.662 177.584 -0.208 0.000 1.175 189 A CA 1.802 53.627 52.037 -0.354 0.000 0.628 189 A CB -0.446 17.744 19.000 -1.350 0.000 0.814 189 A HN 0.574 nan 8.150 nan 0.000 0.444 190 R N -0.414 119.917 120.500 -0.281 0.000 2.115 190 R HA -0.105 4.398 4.340 0.273 0.000 0.230 190 R C 1.784 177.914 176.300 -0.284 0.000 1.111 190 R CA 1.443 57.416 56.100 -0.211 0.000 0.976 190 R CB -0.153 30.039 30.300 -0.180 0.000 0.870 190 R HN 0.424 nan 8.270 nan 0.000 0.445 191 E N 0.368 120.276 120.200 -0.485 0.000 2.072 191 E HA -0.149 4.364 4.350 0.273 0.000 0.191 191 E C 2.101 178.205 176.600 -0.826 0.000 0.985 191 E CA 1.629 57.513 56.400 -0.859 0.000 0.801 191 E CB -0.276 28.416 29.700 -1.679 0.000 0.750 191 E HN 0.422 nan 8.360 nan 0.000 0.452 192 V N -0.997 118.611 119.914 -0.510 0.000 2.358 192 V HA -0.179 4.104 4.120 0.273 0.000 0.246 192 V C 2.421 178.501 176.094 -0.024 0.000 1.047 192 V CA 1.395 63.645 62.300 -0.083 0.000 1.035 192 V CB -1.038 30.879 31.823 0.156 0.000 0.658 192 V HN -0.013 nan 8.190 nan 0.000 0.452 193 V N 1.864 121.722 119.914 -0.092 0.000 2.255 193 V HA -0.319 3.964 4.120 0.273 0.000 0.247 193 V C 2.582 178.552 176.094 -0.207 0.000 1.051 193 V CA 2.886 65.080 62.300 -0.176 0.000 1.018 193 V CB -1.369 30.358 31.823 -0.159 0.000 0.641 193 V HN 0.660 nan 8.190 nan 0.000 0.445 194 N N -0.595 118.001 118.700 -0.173 0.000 2.104 194 N HA -0.242 4.662 4.740 0.273 0.000 0.190 194 N C 1.850 177.327 175.510 -0.055 0.000 1.024 194 N CA 1.677 54.647 53.050 -0.133 0.000 0.853 194 N CB -0.289 38.126 38.487 -0.120 0.000 1.008 194 N HN 0.544 nan 8.380 nan 0.000 0.424 195 F N 1.720 121.587 119.950 -0.138 0.000 2.134 195 F HA -0.145 4.545 4.527 0.273 0.000 0.299 195 F C 1.962 177.741 175.800 -0.036 0.000 1.097 195 F CA 1.094 59.089 58.000 -0.009 0.000 1.264 195 F CB 0.003 39.093 39.000 0.150 0.000 1.001 195 F HN -0.032 nan 8.300 nan 0.000 0.479 196 I N 0.531 121.023 120.570 -0.131 0.000 2.252 196 I HA -0.258 4.075 4.170 0.273 0.000 0.245 196 I C 2.448 178.399 176.117 -0.276 0.000 1.102 196 I CA 1.232 62.378 61.300 -0.256 0.000 1.385 196 I CB -1.403 36.501 38.000 -0.160 0.000 1.064 196 I HN 0.275 nan 8.210 nan 0.000 0.414 197 L N 0.451 121.523 121.223 -0.253 0.000 2.042 197 L HA -0.264 4.240 4.340 0.273 0.000 0.210 197 L C 2.434 179.194 176.870 -0.183 0.000 1.076 197 L CA 1.758 56.465 54.840 -0.222 0.000 0.749 197 L CB -0.674 41.243 42.059 -0.236 0.000 0.893 197 L HN 0.347 nan 8.230 nan 0.000 0.432 198 D N 0.360 120.643 120.400 -0.195 0.000 2.144 198 D HA -0.185 4.618 4.640 0.273 0.000 0.200 198 D C 2.217 178.394 176.300 -0.206 0.000 0.978 198 D CA 0.994 54.894 54.000 -0.166 0.000 0.833 198 D CB 0.219 40.940 40.800 -0.132 0.000 0.961 198 D HN 0.194 nan 8.370 nan 0.000 0.470 199 L N 0.814 121.839 121.223 -0.331 0.000 2.017 199 L HA -0.135 4.369 4.340 0.273 0.000 0.208 199 L C 2.484 179.237 176.870 -0.196 0.000 1.073 199 L CA 1.442 56.087 54.840 -0.324 0.000 0.745 199 L CB -0.824 40.933 42.059 -0.504 0.000 0.894 199 L HN -0.094 nan 8.230 nan 0.000 0.432 200 V N -0.073 119.734 119.914 -0.180 0.000 2.295 200 V HA -0.297 3.987 4.120 0.273 0.000 0.246 200 V C 2.631 178.670 176.094 -0.091 0.000 1.049 200 V CA 2.061 64.290 62.300 -0.119 0.000 1.024 200 V CB -0.716 31.044 31.823 -0.106 0.000 0.648 200 V HN 0.601 nan 8.190 nan 0.000 0.447 201 E N 0.168 120.312 120.200 -0.094 0.000 2.077 201 E HA -0.282 4.232 4.350 0.273 0.000 0.193 201 E C 2.461 179.024 176.600 -0.061 0.000 0.989 201 E CA 1.463 57.822 56.400 -0.068 0.000 0.800 201 E CB -0.098 29.563 29.700 -0.066 0.000 0.746 201 E HN 0.484 nan 8.360 nan 0.000 0.452 202 R N 0.322 120.777 120.500 -0.075 0.000 2.081 202 R HA -0.180 4.323 4.340 0.273 0.000 0.235 202 R C 2.419 178.689 176.300 -0.051 0.000 1.131 202 R CA 1.680 57.744 56.100 -0.061 0.000 0.960 202 R CB -0.124 30.133 30.300 -0.073 0.000 0.856 202 R HN -0.058 nan 8.270 nan 0.000 0.436 203 R N 0.753 121.217 120.500 -0.060 0.000 2.092 203 R HA -0.017 4.486 4.340 0.273 0.000 0.231 203 R C 2.173 178.452 176.300 -0.035 0.000 1.119 203 R CA 1.568 57.641 56.100 -0.046 0.000 0.970 203 R CB -0.204 30.063 30.300 -0.054 0.000 0.864 203 R HN 0.249 nan 8.270 nan 0.000 0.440 204 R N -1.263 119.214 120.500 -0.038 0.000 2.096 204 R HA -0.062 4.442 4.340 0.273 0.000 0.235 204 R C 1.866 178.152 176.300 -0.023 0.000 1.127 204 R CA 1.890 57.974 56.100 -0.028 0.000 0.968 204 R CB -0.300 29.983 30.300 -0.029 0.000 0.861 204 R HN 0.224 nan 8.270 nan 0.000 0.440 205 T N -0.172 114.368 114.554 -0.025 0.000 2.985 205 T HA -0.089 4.425 4.350 0.273 0.000 0.266 205 T C 0.608 175.298 174.700 -0.016 0.000 1.076 205 T CA 0.848 62.937 62.100 -0.019 0.000 1.135 205 T CB 0.119 68.975 68.868 -0.021 0.000 0.890 205 T HN 0.252 nan 8.240 nan 0.000 0.480 206 E N 1.802 121.992 120.200 -0.018 0.000 2.914 206 E HA 0.207 4.720 4.350 0.273 0.000 0.246 206 E C -2.778 173.814 176.600 -0.013 0.000 1.146 206 E CA -2.086 54.306 56.400 -0.013 0.000 0.803 206 E CB 1.243 30.936 29.700 -0.012 0.000 1.409 206 E HN 0.141 nan 8.360 nan 0.000 0.392 207 P HA 0.194 nan 4.420 nan 0.000 0.269 207 P C -0.046 177.251 177.300 -0.005 0.000 1.215 207 P CA 0.146 63.241 63.100 -0.010 0.000 0.780 207 P CB 1.619 33.315 31.700 -0.007 0.000 0.898 208 G N 0.473 109.270 108.800 -0.004 0.000 2.975 208 G HA2 0.285 4.408 3.960 0.273 0.000 0.291 208 G HA3 0.285 4.408 3.960 0.273 0.000 0.291 208 G C -0.490 174.412 174.900 0.004 0.000 1.334 208 G CA -0.438 44.662 45.100 0.001 0.000 0.843 208 G HN 0.354 nan 8.290 nan 0.000 0.548 209 D N 0.257 120.662 120.400 0.008 0.000 2.340 209 D HA 0.119 4.923 4.640 0.273 0.000 0.217 209 D C 0.337 176.647 176.300 0.016 0.000 1.081 209 D CA 0.119 54.127 54.000 0.013 0.000 0.842 209 D CB 0.261 41.071 40.800 0.016 0.000 0.934 209 D HN 0.583 nan 8.370 nan 0.000 0.511 210 D N -0.375 120.031 120.400 0.010 0.000 2.371 210 D HA -0.021 4.783 4.640 0.273 0.000 0.242 210 D C 1.440 177.744 176.300 0.006 0.000 1.218 210 D CA -0.647 53.359 54.000 0.009 0.000 0.945 210 D CB 1.219 42.019 40.800 0.001 0.000 1.137 210 D HN -0.195 nan 8.370 nan 0.000 0.464 211 L N 0.478 121.701 121.223 -0.000 0.000 2.141 211 L HA -0.030 4.474 4.340 0.273 0.000 0.209 211 L C 1.751 178.602 176.870 -0.032 0.000 1.094 211 L CA 1.318 56.151 54.840 -0.011 0.000 0.763 211 L CB -0.809 41.221 42.059 -0.048 0.000 0.908 211 L HN 0.649 nan 8.230 nan 0.000 0.437 212 L N -1.141 120.057 121.223 -0.041 0.000 2.027 212 L HA -0.138 4.366 4.340 0.273 0.000 0.206 212 L C 2.490 179.341 176.870 -0.032 0.000 1.074 212 L CA 2.009 56.821 54.840 -0.047 0.000 0.745 212 L CB -0.938 41.088 42.059 -0.055 0.000 0.898 212 L HN 0.278 nan 8.230 nan 0.000 0.433 213 S N -0.085 115.601 115.700 -0.022 0.000 2.359 213 S HA -0.189 4.444 4.470 0.273 0.000 0.224 213 S C 2.090 176.685 174.600 -0.009 0.000 1.035 213 S CA 1.224 59.415 58.200 -0.015 0.000 1.018 213 S CB -0.676 62.518 63.200 -0.009 0.000 0.876 213 S HN 0.671 nan 8.310 nan 0.000 0.448 214 A N 1.183 124.002 122.820 -0.002 0.000 1.933 214 A HA 0.010 4.494 4.320 0.273 0.000 0.218 214 A C 2.077 179.663 177.584 0.003 0.000 1.175 214 A CA 1.096 53.137 52.037 0.006 0.000 0.628 214 A CB -0.648 18.362 19.000 0.018 0.000 0.814 214 A HN 0.467 nan 8.150 nan 0.000 0.444 215 L N -0.738 120.482 121.223 -0.005 0.000 2.217 215 L HA -0.080 4.424 4.340 0.273 0.000 0.211 215 L C 2.237 179.102 176.870 -0.009 0.000 1.107 215 L CA 0.737 55.573 54.840 -0.007 0.000 0.783 215 L CB -0.372 41.675 42.059 -0.020 0.000 0.919 215 L HN 0.368 nan 8.230 nan 0.000 0.442 216 I N -0.873 119.690 120.570 -0.013 0.000 2.493 216 I HA -0.234 4.099 4.170 0.273 0.000 0.254 216 I C 2.471 178.583 176.117 -0.007 0.000 1.160 216 I CA 0.712 62.005 61.300 -0.013 0.000 1.445 216 I CB -0.156 37.834 38.000 -0.017 0.000 1.086 216 I HN 0.079 nan 8.210 nan 0.000 0.433 217 R N -0.418 120.080 120.500 -0.004 0.000 2.282 217 R HA 0.259 4.763 4.340 0.273 0.000 0.195 217 R C 0.637 176.938 176.300 0.002 0.000 0.909 217 R CA -0.273 55.826 56.100 -0.001 0.000 1.039 217 R CB -0.524 29.776 30.300 0.000 0.000 1.015 217 R HN 0.196 nan 8.270 nan 0.000 0.513 218 V N 3.143 123.059 119.914 0.003 0.000 2.788 218 V HA 0.108 4.391 4.120 0.273 0.000 0.307 218 V C -0.143 175.953 176.094 0.004 0.000 1.069 218 V CA 0.685 62.989 62.300 0.006 0.000 1.173 218 V CB 0.829 32.658 31.823 0.011 0.000 0.925 218 V HN 0.716 nan 8.190 nan 0.000 0.492 219 Q N 4.553 124.356 119.800 0.004 0.000 2.479 219 Q HA 0.493 4.996 4.340 0.273 0.000 0.276 219 Q C -1.684 174.317 176.000 0.002 0.000 0.989 219 Q CA -0.836 54.968 55.803 0.002 0.000 0.864 219 Q CB 1.924 30.662 28.738 0.001 0.000 1.444 219 Q HN 0.706 nan 8.270 nan 0.000 0.388 220 D N 0.672 121.072 120.400 0.001 0.000 2.433 220 D HA 0.171 4.975 4.640 0.273 0.000 0.236 220 D C -0.256 176.043 176.300 -0.001 0.000 1.026 220 D CA -0.370 53.630 54.000 0.000 0.000 0.884 220 D CB 2.030 42.829 40.800 -0.001 0.000 1.384 220 D HN 0.641 nan 8.370 nan 0.000 0.477 221 D N 1.584 121.984 120.400 -0.000 0.000 2.084 221 D HA -0.158 4.646 4.640 0.273 0.000 0.194 221 D C 0.839 177.138 176.300 -0.001 0.000 0.990 221 D CA 1.418 55.418 54.000 -0.001 0.000 0.826 221 D CB 0.273 41.073 40.800 -0.000 0.000 0.971 221 D HN 0.465 nan 8.370 nan 0.000 0.453 222 D N 0.674 121.073 120.400 -0.001 0.000 2.144 222 D HA -0.069 4.734 4.640 0.273 0.000 0.207 222 D C 1.650 177.949 176.300 -0.002 0.000 0.970 222 D CA 0.662 54.661 54.000 -0.002 0.000 0.853 222 D CB -0.390 40.409 40.800 -0.002 0.000 1.007 222 D HN 0.132 nan 8.370 nan 0.000 0.469 223 D N 0.260 120.659 120.400 -0.003 0.000 2.178 223 D HA 0.012 4.816 4.640 0.273 0.000 0.202 223 D C 1.622 177.920 176.300 -0.004 0.000 0.974 223 D CA 1.467 55.464 54.000 -0.004 0.000 0.841 223 D CB 0.299 41.095 40.800 -0.007 0.000 0.953 223 D HN 0.305 nan 8.370 nan 0.000 0.478 224 G N 1.491 110.290 108.800 -0.003 0.000 2.554 224 G HA2 -0.259 3.864 3.960 0.273 0.000 0.253 224 G HA3 -0.259 3.864 3.960 0.273 0.000 0.253 224 G C -0.051 174.848 174.900 -0.002 0.000 1.172 224 G CA 0.267 45.366 45.100 -0.002 0.000 0.950 224 G HN 0.529 nan 8.290 nan 0.000 0.557 225 R N -0.970 119.529 120.500 -0.002 0.000 2.795 225 R HA 0.724 5.228 4.340 0.273 0.000 0.268 225 R C -0.747 175.551 176.300 -0.002 0.000 1.041 225 R CA -1.160 54.939 56.100 -0.002 0.000 0.927 225 R CB 0.722 31.021 30.300 -0.002 0.000 1.235 225 R HN 0.646 nan 8.270 nan 0.000 0.463 226 L N 2.211 123.433 121.223 -0.002 0.000 2.367 226 L HA 0.237 4.740 4.340 0.273 0.000 0.275 226 L C 0.833 177.702 176.870 -0.001 0.000 1.129 226 L CA -0.511 54.328 54.840 -0.001 0.000 0.839 226 L CB 1.273 43.332 42.059 -0.001 0.000 1.133 226 L HN 0.847 nan 8.230 nan 0.000 0.453 227 S N 2.166 117.866 115.700 -0.001 0.000 2.624 227 S HA 0.332 4.965 4.470 0.273 0.000 0.263 227 S C 1.181 175.785 174.600 0.005 0.000 1.287 227 S CA -0.155 58.045 58.200 -0.001 0.000 0.990 227 S CB 1.477 64.674 63.200 -0.005 0.000 0.950 227 S HN 0.687 nan 8.310 nan 0.000 0.561 228 A N 0.869 123.694 122.820 0.009 0.000 1.908 228 A HA -0.102 4.381 4.320 0.273 0.000 0.218 228 A C 1.773 179.385 177.584 0.047 0.000 1.181 228 A CA 1.864 53.913 52.037 0.020 0.000 0.627 228 A CB -1.192 17.821 19.000 0.023 0.000 0.818 228 A HN 0.869 nan 8.150 nan 0.000 0.445 229 D N -0.479 119.948 120.400 0.046 0.000 2.117 229 D HA -0.084 4.719 4.640 0.273 0.000 0.198 229 D C 1.959 178.290 176.300 0.052 0.000 0.982 229 D CA 1.330 55.370 54.000 0.067 0.000 0.828 229 D CB -0.385 40.397 40.800 -0.030 0.000 0.967 229 D HN 0.648 nan 8.370 nan 0.000 0.464 230 E N 0.370 120.582 120.200 0.020 0.000 2.051 230 E HA -0.121 4.392 4.350 0.273 0.000 0.192 230 E C 2.082 178.694 176.600 0.020 0.000 0.991 230 E CA 0.214 56.625 56.400 0.018 0.000 0.799 230 E CB -0.036 29.669 29.700 0.009 0.000 0.748 230 E HN 0.125 nan 8.360 nan 0.000 0.449 231 L N 1.230 122.462 121.223 0.014 0.000 2.012 231 L HA -0.177 4.326 4.340 0.273 0.000 0.210 231 L C 2.062 178.929 176.870 -0.004 0.000 1.073 231 L CA 1.966 56.806 54.840 0.000 0.000 0.748 231 L CB -1.032 41.023 42.059 -0.006 0.000 0.891 231 L HN 0.195 nan 8.230 nan 0.000 0.431 232 T N -0.810 113.756 114.554 0.020 0.000 2.708 232 T HA -0.176 4.338 4.350 0.273 0.000 0.266 232 T C 2.091 176.796 174.700 0.008 0.000 1.037 232 T CA 1.757 63.862 62.100 0.008 0.000 1.146 232 T CB -0.203 68.706 68.868 0.068 0.000 0.865 232 T HN 0.383 nan 8.240 nan 0.000 0.435 233 S N 0.289 116.026 115.700 0.062 0.000 2.383 233 S HA 0.018 4.652 4.470 0.273 0.000 0.227 233 S C 2.035 176.631 174.600 -0.006 0.000 1.026 233 S CA 0.640 58.864 58.200 0.039 0.000 0.981 233 S CB -0.441 62.801 63.200 0.069 0.000 0.818 233 S HN 0.427 nan 8.310 nan 0.000 0.472 234 I N 1.413 121.983 120.570 -0.001 0.000 2.252 234 I HA -0.144 4.189 4.170 0.273 0.000 0.245 234 I C 2.741 178.830 176.117 -0.048 0.000 1.102 234 I CA 1.065 62.358 61.300 -0.012 0.000 1.385 234 I CB -0.483 37.511 38.000 -0.009 0.000 1.064 234 I HN 0.353 nan 8.210 nan 0.000 0.414 235 A N 0.794 123.578 122.820 -0.060 0.000 1.883 235 A HA -0.235 4.248 4.320 0.273 0.000 0.217 235 A C 2.234 179.767 177.584 -0.085 0.000 1.186 235 A CA 1.594 53.582 52.037 -0.081 0.000 0.624 235 A CB -0.880 18.068 19.000 -0.086 0.000 0.822 235 A HN 0.379 nan 8.150 nan 0.000 0.444 236 L N 0.215 121.378 121.223 -0.101 0.000 1.990 236 L HA -0.140 4.364 4.340 0.273 0.000 0.213 236 L C 2.405 179.199 176.870 -0.126 0.000 1.072 236 L CA 2.321 57.073 54.840 -0.147 0.000 0.755 236 L CB -1.047 40.857 42.059 -0.260 0.000 0.889 236 L HN 0.170 nan 8.230 nan 0.000 0.432 237 V N -0.341 119.518 119.914 -0.091 0.000 2.427 237 V HA -0.264 4.019 4.120 0.273 0.000 0.248 237 V C 2.684 178.767 176.094 -0.018 0.000 1.051 237 V CA 1.647 63.930 62.300 -0.027 0.000 1.048 237 V CB -0.483 31.359 31.823 0.031 0.000 0.666 237 V HN 0.447 nan 8.190 nan 0.000 0.456 238 L N -0.666 120.529 121.223 -0.046 0.000 2.083 238 L HA -0.170 4.334 4.340 0.273 0.000 0.209 238 L C 2.450 179.297 176.870 -0.040 0.000 1.083 238 L CA 1.158 55.954 54.840 -0.073 0.000 0.752 238 L CB -0.470 41.489 42.059 -0.167 0.000 0.899 238 L HN 0.342 nan 8.230 nan 0.000 0.433 239 L N -0.020 121.183 121.223 -0.035 0.000 2.005 239 L HA -0.198 4.306 4.340 0.273 0.000 0.207 239 L C 2.439 179.367 176.870 0.097 0.000 1.072 239 L CA 1.858 56.700 54.840 0.003 0.000 0.744 239 L CB -0.375 41.650 42.059 -0.056 0.000 0.895 239 L HN 0.259 nan 8.230 nan 0.000 0.433 240 L N -0.042 121.192 121.223 0.018 0.000 2.005 240 L HA -0.138 4.366 4.340 0.273 0.000 0.207 240 L C 2.675 179.396 176.870 -0.248 0.000 1.072 240 L CA 1.289 56.084 54.840 -0.076 0.000 0.744 240 L CB -0.723 41.341 42.059 0.008 0.000 0.895 240 L HN 0.295 nan 8.230 nan 0.000 0.433 241 A N -0.123 122.645 122.820 -0.086 0.000 2.167 241 A HA 0.040 4.524 4.320 0.273 0.000 0.214 241 A C 2.196 179.774 177.584 -0.011 0.000 1.151 241 A CA 1.032 53.036 52.037 -0.056 0.000 0.735 241 A CB -0.727 18.288 19.000 0.025 0.000 0.802 241 A HN 0.448 nan 8.150 nan 0.000 0.467 242 G N -0.974 107.842 108.800 0.027 0.000 2.572 242 G HA2 0.076 4.200 3.960 0.273 0.000 0.216 242 G HA3 0.076 4.200 3.960 0.273 0.000 0.216 242 G C 1.057 176.074 174.900 0.195 0.000 1.133 242 G CA 1.294 46.463 45.100 0.115 0.000 0.791 242 G HN 0.830 nan 8.290 nan 0.000 0.538 243 F N -1.914 118.064 119.950 0.048 0.000 2.671 243 F HA 0.467 5.155 4.527 0.269 0.000 0.303 243 F C 1.864 177.694 175.800 0.049 0.000 0.935 243 F CA 0.113 58.136 58.000 0.038 0.000 1.136 243 F CB 0.231 39.238 39.000 0.011 0.000 0.929 243 F HN -0.123 nan 8.300 nan 0.000 0.659 244 E N 2.075 121.751 120.200 -0.874 0.000 2.070 244 E HA -0.204 4.310 4.350 0.273 0.000 0.197 244 E C 2.356 178.899 176.600 -0.095 0.000 1.004 244 E CA 1.735 57.844 56.400 -0.485 0.000 0.805 244 E CB -0.681 28.719 29.700 -0.500 0.000 0.744 244 E HN 0.554 nan 8.360 nan 0.000 0.451 245 A N 0.643 123.425 122.820 -0.062 0.000 1.969 245 A HA -0.112 4.371 4.320 0.273 0.000 0.218 245 A C 2.469 180.098 177.584 0.075 0.000 1.169 245 A CA 1.657 53.709 52.037 0.025 0.000 0.635 245 A CB -0.328 18.696 19.000 0.039 0.000 0.810 245 A HN 0.171 nan 8.150 nan 0.000 0.445 246 S N -0.454 115.305 115.700 0.097 0.000 2.406 246 S HA -0.087 4.547 4.470 0.273 0.000 0.228 246 S C 1.849 176.523 174.600 0.123 0.000 1.020 246 S CA 1.205 59.480 58.200 0.124 0.000 0.965 246 S CB -0.317 62.967 63.200 0.139 0.000 0.798 246 S HN 0.346 nan 8.310 nan 0.000 0.488 247 V N 1.772 121.770 119.914 0.140 0.000 2.343 247 V HA -0.168 4.116 4.120 0.273 0.000 0.247 247 V C 2.409 178.591 176.094 0.147 0.000 1.051 247 V CA 1.886 64.280 62.300 0.158 0.000 1.036 247 V CB -0.893 31.073 31.823 0.238 0.000 0.654 247 V HN 0.426 nan 8.190 nan 0.000 0.451 248 S N -0.033 115.748 115.700 0.135 0.000 2.368 248 S HA -0.123 4.510 4.470 0.273 0.000 0.225 248 S C 1.961 176.650 174.600 0.149 0.000 1.030 248 S CA 1.384 59.668 58.200 0.141 0.000 0.999 248 S CB -0.415 62.863 63.200 0.130 0.000 0.844 248 S HN 0.475 nan 8.310 nan 0.000 0.459 249 L N 1.915 123.216 121.223 0.131 0.000 2.012 249 L HA -0.122 4.382 4.340 0.273 0.000 0.210 249 L C 1.963 178.929 176.870 0.160 0.000 1.073 249 L CA 1.969 56.889 54.840 0.134 0.000 0.748 249 L CB -0.902 41.230 42.059 0.121 0.000 0.891 249 L HN 0.341 nan 8.230 nan 0.000 0.431 250 I N -0.204 120.460 120.570 0.157 0.000 2.202 250 I HA -0.171 4.162 4.170 0.273 0.000 0.242 250 I C 2.709 178.950 176.117 0.206 0.000 1.091 250 I CA 1.111 62.522 61.300 0.184 0.000 1.368 250 I CB -0.956 37.126 38.000 0.136 0.000 1.058 250 I HN 0.323 nan 8.210 nan 0.000 0.410 251 G N 1.437 110.340 108.800 0.171 0.000 2.433 251 G HA2 -0.192 3.932 3.960 0.273 0.000 0.216 251 G HA3 -0.192 3.932 3.960 0.273 0.000 0.216 251 G C 1.708 176.705 174.900 0.161 0.000 1.186 251 G CA 0.663 45.851 45.100 0.146 0.000 0.779 251 G HN 0.292 nan 8.290 nan 0.000 0.543 252 I N 1.349 122.025 120.570 0.176 0.000 2.226 252 I HA -0.093 4.241 4.170 0.273 0.000 0.245 252 I C 3.064 179.338 176.117 0.262 0.000 1.100 252 I CA 0.965 62.410 61.300 0.243 0.000 1.374 252 I CB -0.434 37.753 38.000 0.312 0.000 1.057 252 I HN 0.259 nan 8.210 nan 0.000 0.413 253 G N 0.109 109.041 108.800 0.220 0.000 2.422 253 G HA2 -0.219 3.904 3.960 0.273 0.000 0.218 253 G HA3 -0.219 3.904 3.960 0.273 0.000 0.218 253 G C 1.663 176.711 174.900 0.246 0.000 1.146 253 G CA 1.377 46.598 45.100 0.202 0.000 0.769 253 G HN 0.275 nan 8.290 nan 0.000 0.547 254 T N -0.189 114.554 114.554 0.316 0.000 2.737 254 T HA -0.152 4.361 4.350 0.273 0.000 0.265 254 T C 1.957 176.849 174.700 0.320 0.000 1.038 254 T CA 1.310 63.656 62.100 0.409 0.000 1.144 254 T CB -0.359 68.680 68.868 0.284 0.000 0.866 254 T HN 0.379 nan 8.240 nan 0.000 0.434 255 Y N 1.783 122.156 120.300 0.122 0.000 2.165 255 Y HA -0.125 4.570 4.550 0.242 0.000 0.286 255 Y C 1.985 177.931 175.900 0.075 0.000 1.155 255 Y CA 1.214 59.356 58.100 0.070 0.000 1.164 255 Y CB -0.543 37.926 38.460 0.015 0.000 0.978 255 Y HN 0.125 nan 8.280 nan 0.000 0.513 256 L N -0.481 120.826 121.223 0.140 0.000 2.046 256 L HA -0.241 4.263 4.340 0.273 0.000 0.208 256 L C 2.466 179.275 176.870 -0.101 0.000 1.077 256 L CA 1.332 56.090 54.840 -0.137 0.000 0.747 256 L CB -0.592 41.123 42.059 -0.575 0.000 0.896 256 L HN 0.306 nan 8.230 nan 0.000 0.432 257 L N -1.065 120.141 121.223 -0.029 0.000 2.141 257 L HA -0.205 4.298 4.340 0.273 0.000 0.209 257 L C 2.418 179.294 176.870 0.009 0.000 1.094 257 L CA 0.446 55.274 54.840 -0.019 0.000 0.763 257 L CB -0.282 41.601 42.059 -0.293 0.000 0.908 257 L HN 0.238 nan 8.230 nan 0.000 0.437 258 L N -0.210 121.040 121.223 0.045 0.000 2.141 258 L HA -0.126 4.377 4.340 0.273 0.000 0.209 258 L C 2.540 179.346 176.870 -0.107 0.000 1.094 258 L CA 2.079 56.934 54.840 0.025 0.000 0.763 258 L CB -0.898 41.169 42.059 0.014 0.000 0.908 258 L HN 0.381 nan 8.230 nan 0.000 0.437 259 T N -4.562 109.856 114.554 -0.227 0.000 3.144 259 T HA 0.074 4.588 4.350 0.273 0.000 0.249 259 T C 0.572 174.960 174.700 -0.521 0.000 1.089 259 T CA 0.071 61.950 62.100 -0.369 0.000 0.989 259 T CB -0.355 68.193 68.868 -0.534 0.000 0.992 259 T HN 0.279 nan 8.240 nan 0.000 0.540 260 H N 0.706 119.732 119.070 -0.074 0.000 2.439 260 H HA 0.243 4.974 4.556 0.291 0.000 0.228 260 H C -2.349 172.978 175.328 -0.001 0.000 1.423 260 H CA -1.580 54.467 56.048 -0.000 0.000 1.386 260 H CB 1.506 31.337 29.762 0.114 0.000 1.641 260 H HN 0.157 nan 8.280 nan 0.000 0.508 261 P HA -0.238 nan 4.420 nan 0.000 0.216 261 P C 1.112 178.426 177.300 0.023 0.000 1.154 261 P CA 1.939 65.049 63.100 0.017 0.000 0.865 261 P CB 0.314 32.012 31.700 -0.002 0.000 0.789 262 D N -1.107 119.313 120.400 0.033 0.000 2.133 262 D HA -0.227 4.577 4.640 0.273 0.000 0.195 262 D C 1.821 178.126 176.300 0.008 0.000 0.997 262 D CA 1.103 55.116 54.000 0.021 0.000 0.840 262 D CB -1.048 39.769 40.800 0.028 0.000 0.947 262 D HN 0.152 nan 8.370 nan 0.000 0.452 263 Q N -0.406 119.416 119.800 0.037 0.000 2.172 263 Q HA 0.015 4.519 4.340 0.273 0.000 0.200 263 Q C 2.255 178.236 176.000 -0.031 0.000 0.964 263 Q CA 0.442 56.238 55.803 -0.012 0.000 0.855 263 Q CB -0.348 28.410 28.738 0.033 0.000 0.918 263 Q HN 0.367 nan 8.270 nan 0.000 0.444 264 L N 0.733 121.942 121.223 -0.023 0.000 2.109 264 L HA 0.035 4.539 4.340 0.273 0.000 0.207 264 L C 2.085 178.913 176.870 -0.069 0.000 1.086 264 L CA 1.832 56.609 54.840 -0.105 0.000 0.760 264 L CB -0.884 41.100 42.059 -0.124 0.000 0.910 264 L HN 0.084 nan 8.230 nan 0.000 0.437 265 A N -0.273 122.530 122.820 -0.028 0.000 1.883 265 A HA -0.222 4.261 4.320 0.273 0.000 0.217 265 A C 2.235 179.806 177.584 -0.021 0.000 1.186 265 A CA 1.980 54.008 52.037 -0.014 0.000 0.624 265 A CB -1.147 17.850 19.000 -0.005 0.000 0.822 265 A HN 0.497 nan 8.150 nan 0.000 0.444 266 L N 0.012 121.216 121.223 -0.031 0.000 2.127 266 L HA -0.107 4.396 4.340 0.273 0.000 0.211 266 L C 2.243 179.091 176.870 -0.038 0.000 1.089 266 L CA 1.908 56.727 54.840 -0.036 0.000 0.757 266 L CB -0.505 41.523 42.059 -0.051 0.000 0.899 266 L HN 0.150 nan 8.230 nan 0.000 0.434 267 V N -0.324 119.560 119.914 -0.051 0.000 2.407 267 V HA -0.162 4.121 4.120 0.273 0.000 0.245 267 V C 2.711 178.792 176.094 -0.021 0.000 1.041 267 V CA 1.665 63.937 62.300 -0.046 0.000 1.040 267 V CB -0.659 31.114 31.823 -0.083 0.000 0.671 267 V HN 0.417 nan 8.190 nan 0.000 0.455 268 R N 0.072 120.561 120.500 -0.018 0.000 2.096 268 R HA -0.173 4.330 4.340 0.273 0.000 0.235 268 R C 2.646 178.953 176.300 0.010 0.000 1.127 268 R CA 1.860 57.967 56.100 0.011 0.000 0.968 268 R CB -0.432 29.883 30.300 0.024 0.000 0.861 268 R HN 0.605 nan 8.270 nan 0.000 0.440 269 R N 1.429 121.929 120.500 0.001 0.000 2.064 269 R HA -0.104 4.400 4.340 0.273 0.000 0.228 269 R C 0.785 177.086 176.300 0.002 0.000 1.144 269 R CA 1.724 57.825 56.100 0.001 0.000 0.932 269 R CB -1.106 29.191 30.300 -0.004 0.000 0.833 269 R HN 0.194 nan 8.270 nan 0.000 0.429 270 D N 0.113 120.511 120.400 -0.004 0.000 2.443 270 D HA 0.243 5.047 4.640 0.273 0.000 0.221 270 D C -1.660 174.642 176.300 0.002 0.000 1.097 270 D CA -2.431 51.568 54.000 -0.002 0.000 0.865 270 D CB 1.770 42.566 40.800 -0.007 0.000 1.034 270 D HN 0.133 nan 8.370 nan 0.000 0.511 271 P HA -0.127 nan 4.420 nan 0.000 0.220 271 P C 1.025 178.338 177.300 0.021 0.000 1.152 271 P CA 0.602 63.715 63.100 0.020 0.000 0.812 271 P CB 0.111 31.826 31.700 0.025 0.000 0.792 272 S N -0.414 115.296 115.700 0.017 0.000 2.595 272 S HA 0.097 4.731 4.470 0.273 0.000 0.235 272 S C 1.847 176.456 174.600 0.015 0.000 0.974 272 S CA 0.668 58.879 58.200 0.018 0.000 0.942 272 S CB -0.961 62.248 63.200 0.014 0.000 0.766 272 S HN 0.151 nan 8.310 nan 0.000 0.536 273 A N 0.494 123.319 122.820 0.008 0.000 2.308 273 A HA 0.495 4.978 4.320 0.273 0.000 0.217 273 A C 1.688 179.273 177.584 0.003 0.000 1.216 273 A CA -0.123 51.913 52.037 -0.001 0.000 0.864 273 A CB -0.352 18.637 19.000 -0.018 0.000 0.902 273 A HN 0.457 nan 8.150 nan 0.000 0.499 274 L N 0.584 121.819 121.223 0.020 0.000 2.093 274 L HA 0.061 4.565 4.340 0.273 0.000 0.208 274 L C -0.939 175.962 176.870 0.052 0.000 1.085 274 L CA 1.998 56.859 54.840 0.035 0.000 0.755 274 L CB -0.986 41.105 42.059 0.053 0.000 0.904 274 L HN 0.108 nan 8.230 nan 0.000 0.435 275 P HA -0.139 nan 4.420 nan 0.000 0.215 275 P C 1.171 178.517 177.300 0.077 0.000 1.153 275 P CA 1.530 64.675 63.100 0.074 0.000 0.853 275 P CB -0.021 31.719 31.700 0.067 0.000 0.788 276 N N -0.979 117.750 118.700 0.049 0.000 2.331 276 N HA -0.055 4.849 4.740 0.273 0.000 0.180 276 N C 1.549 177.065 175.510 0.011 0.000 1.019 276 N CA 0.908 53.982 53.050 0.039 0.000 0.881 276 N CB -0.578 37.917 38.487 0.014 0.000 0.972 276 N HN -0.078 nan 8.380 nan 0.000 0.435 277 A N -0.265 122.556 122.820 0.001 0.000 1.930 277 A HA -0.058 4.425 4.320 0.273 0.000 0.217 277 A C 2.233 179.857 177.584 0.066 0.000 1.175 277 A CA 1.263 53.292 52.037 -0.013 0.000 0.627 277 A CB -0.721 18.276 19.000 -0.004 0.000 0.815 277 A HN 0.155 nan 8.150 nan 0.000 0.443 278 V N 0.338 120.306 119.914 0.090 0.000 2.407 278 V HA -0.205 4.079 4.120 0.273 0.000 0.248 278 V C 2.508 178.660 176.094 0.096 0.000 1.055 278 V CA 2.021 64.394 62.300 0.121 0.000 1.049 278 V CB -0.681 31.228 31.823 0.144 0.000 0.662 278 V HN 0.525 nan 8.190 nan 0.000 0.455 279 E N 0.094 120.348 120.200 0.091 0.000 2.072 279 E HA -0.244 4.269 4.350 0.273 0.000 0.191 279 E C 2.237 178.788 176.600 -0.081 0.000 0.985 279 E CA 1.424 57.858 56.400 0.056 0.000 0.801 279 E CB -0.141 29.651 29.700 0.154 0.000 0.750 279 E HN 0.662 nan 8.360 nan 0.000 0.452 280 E N 1.098 121.278 120.200 -0.033 0.000 2.150 280 E HA -0.082 4.432 4.350 0.273 0.000 0.193 280 E C 1.993 178.663 176.600 0.118 0.000 0.985 280 E CA 0.554 56.923 56.400 -0.052 0.000 0.814 280 E CB -0.279 29.310 29.700 -0.185 0.000 0.752 280 E HN 0.226 nan 8.360 nan 0.000 0.466 281 I N 0.046 120.736 120.570 0.200 0.000 2.226 281 I HA -0.250 4.084 4.170 0.273 0.000 0.245 281 I C 2.136 178.306 176.117 0.088 0.000 1.100 281 I CA 0.843 62.287 61.300 0.240 0.000 1.374 281 I CB -0.148 37.969 38.000 0.195 0.000 1.057 281 I HN 0.178 nan 8.210 nan 0.000 0.413 282 L N 0.037 121.226 121.223 -0.057 0.000 2.093 282 L HA -0.170 4.334 4.340 0.273 0.000 0.208 282 L C 2.754 179.461 176.870 -0.273 0.000 1.085 282 L CA 1.076 55.794 54.840 -0.202 0.000 0.755 282 L CB -0.541 41.289 42.059 -0.382 0.000 0.904 282 L HN 0.221 nan 8.230 nan 0.000 0.435 283 R N -0.599 119.684 120.500 -0.361 0.000 2.075 283 R HA -0.217 4.287 4.340 0.273 0.000 0.232 283 R C 2.413 178.588 176.300 -0.209 0.000 1.126 283 R CA 1.544 57.424 56.100 -0.366 0.000 0.963 283 R CB -0.417 29.607 30.300 -0.460 0.000 0.858 283 R HN 0.261 nan 8.270 nan 0.000 0.435 284 Y N 0.413 120.592 120.300 -0.201 0.000 2.145 284 Y HA -0.035 4.683 4.550 0.280 0.000 0.286 284 Y C 0.565 176.340 175.900 -0.207 0.000 1.145 284 Y CA 1.440 59.432 58.100 -0.181 0.000 1.148 284 Y CB 0.370 38.825 38.460 -0.008 0.000 0.981 284 Y HN -0.021 nan 8.280 nan 0.000 0.507 285 I N 1.024 121.599 120.570 0.008 0.000 2.641 285 I HA 0.296 4.630 4.170 0.273 0.000 0.275 285 I C -0.596 175.595 176.117 0.122 0.000 1.129 285 I CA -0.752 60.597 61.300 0.081 0.000 1.094 285 I CB 0.997 39.101 38.000 0.174 0.000 1.232 285 I HN 0.021 nan 8.210 nan 0.000 0.503 286 A N 6.892 129.774 122.820 0.104 0.000 2.491 286 A HA 0.354 4.838 4.320 0.273 0.000 0.261 286 A C -1.697 175.938 177.584 0.085 0.000 1.101 286 A CA -0.813 51.254 52.037 0.050 0.000 0.772 286 A CB 0.025 19.048 19.000 0.037 0.000 1.043 286 A HN 0.425 nan 8.150 nan 0.000 0.501 287 P HA -0.070 nan 4.420 nan 0.000 0.214 287 P C -1.885 175.441 177.300 0.044 0.000 1.163 287 P CA 1.293 64.435 63.100 0.070 0.000 0.883 287 P CB -0.784 30.946 31.700 0.049 0.000 0.788 288 P HA 0.100 nan 4.420 nan 0.000 0.238 288 P C 0.481 177.781 177.300 0.001 0.000 1.794 288 P CA 0.191 63.293 63.100 0.003 0.000 1.088 288 P CB -0.333 31.366 31.700 -0.002 0.000 1.923 289 E N 1.293 121.496 120.200 0.005 0.000 2.130 289 E HA -0.160 4.353 4.350 0.273 0.000 0.196 289 E C 0.235 176.805 176.600 -0.049 0.000 0.998 289 E CA 1.176 57.580 56.400 0.007 0.000 0.806 289 E CB 0.230 29.927 29.700 -0.006 0.000 0.738 289 E HN 0.239 nan 8.360 nan 0.000 0.459 290 T N -0.920 113.590 114.554 -0.072 0.000 2.903 290 T HA 0.416 4.929 4.350 0.273 0.000 0.299 290 T C -1.230 173.422 174.700 -0.080 0.000 1.093 290 T CA -0.402 61.636 62.100 -0.102 0.000 1.002 290 T CB 1.709 70.483 68.868 -0.157 0.000 1.127 290 T HN 0.182 nan 8.240 nan 0.000 0.488 291 T N 0.457 114.962 114.554 -0.081 0.000 2.893 291 T HA 0.684 5.198 4.350 0.273 0.000 0.293 291 T C -0.522 174.118 174.700 -0.100 0.000 1.027 291 T CA -0.745 61.314 62.100 -0.068 0.000 0.988 291 T CB 1.588 70.433 68.868 -0.038 0.000 1.043 291 T HN 0.482 nan 8.240 nan 0.000 0.461 292 T N 3.331 117.810 114.554 -0.126 0.000 2.867 292 T HA 0.708 5.222 4.350 0.273 0.000 0.282 292 T C -0.271 174.290 174.700 -0.231 0.000 1.000 292 T CA -0.952 61.005 62.100 -0.238 0.000 1.042 292 T CB 0.756 69.374 68.868 -0.416 0.000 0.973 292 T HN 0.455 nan 8.240 nan 0.000 0.465 293 R N 1.267 121.631 120.500 -0.227 0.000 2.808 293 R HA 0.532 5.036 4.340 0.273 0.000 0.272 293 R C -1.665 174.621 176.300 -0.024 0.000 0.995 293 R CA -0.837 55.221 56.100 -0.070 0.000 0.917 293 R CB 2.175 32.462 30.300 -0.022 0.000 1.217 293 R HN 0.653 nan 8.270 nan 0.000 0.471 294 F N 0.485 120.448 119.950 0.022 0.000 2.493 294 F HA 0.563 5.253 4.527 0.272 0.000 0.329 294 F C -0.400 175.423 175.800 0.037 0.000 1.126 294 F CA -0.662 57.386 58.000 0.081 0.000 0.937 294 F CB 1.746 40.943 39.000 0.329 0.000 1.146 294 F HN 0.658 nan 8.300 nan 0.000 0.442 295 A N 4.944 127.367 122.820 -0.662 0.000 2.457 295 A HA 0.511 4.995 4.320 0.273 0.000 0.298 295 A C 0.916 178.173 177.584 -0.544 0.000 1.288 295 A CA 0.333 52.070 52.037 -0.499 0.000 0.956 295 A CB -0.274 18.435 19.000 -0.486 0.000 1.135 295 A HN 1.151 nan 8.150 nan 0.000 0.535 296 A N 2.732 125.441 122.820 -0.185 0.000 2.066 296 A HA 0.149 4.632 4.320 0.273 0.000 0.218 296 A C 0.797 178.232 177.584 -0.248 0.000 1.157 296 A CA 1.071 53.041 52.037 -0.111 0.000 0.670 296 A CB -0.004 19.110 19.000 0.190 0.000 0.804 296 A HN 0.783 nan 8.150 nan 0.000 0.453 297 E N -1.419 118.626 120.200 -0.258 0.000 2.429 297 E HA 0.341 4.855 4.350 0.273 0.000 0.276 297 E C -1.111 175.317 176.600 -0.285 0.000 0.953 297 E CA -0.841 55.403 56.400 -0.260 0.000 0.787 297 E CB 1.219 30.835 29.700 -0.140 0.000 1.307 297 E HN 0.349 nan 8.360 nan 0.000 0.458 298 E N 1.475 121.518 120.200 -0.261 0.000 2.376 298 E HA 0.217 4.731 4.350 0.273 0.000 0.266 298 E C -0.855 175.619 176.600 -0.209 0.000 1.009 298 E CA -0.387 55.865 56.400 -0.248 0.000 0.902 298 E CB 0.742 30.322 29.700 -0.200 0.000 0.972 298 E HN 0.321 nan 8.360 nan 0.000 0.439 299 V N 1.074 120.847 119.914 -0.235 0.000 2.876 299 V HA 0.534 4.817 4.120 0.273 0.000 0.312 299 V C -0.686 175.281 176.094 -0.212 0.000 1.085 299 V CA -0.998 61.186 62.300 -0.195 0.000 0.945 299 V CB 1.812 33.525 31.823 -0.183 0.000 1.017 299 V HN 0.787 nan 8.190 nan 0.000 0.428 300 E N 3.076 123.179 120.200 -0.162 0.000 2.151 300 E HA 0.595 5.109 4.350 0.273 0.000 0.275 300 E C -1.571 174.949 176.600 -0.133 0.000 0.936 300 E CA -0.801 55.507 56.400 -0.155 0.000 0.777 300 E CB 1.597 31.229 29.700 -0.113 0.000 1.108 300 E HN 0.694 nan 8.360 nan 0.000 0.401 301 I N 3.215 123.699 120.570 -0.142 0.000 2.447 301 I HA 0.257 4.591 4.170 0.273 0.000 0.287 301 I C 0.774 176.846 176.117 -0.075 0.000 1.023 301 I CA -0.348 60.888 61.300 -0.106 0.000 1.083 301 I CB 1.004 38.934 38.000 -0.117 0.000 1.245 301 I HN 0.883 nan 8.210 nan 0.000 0.434 302 G N 4.645 113.415 108.800 -0.050 0.000 2.305 302 G HA2 -0.120 4.004 3.960 0.273 0.000 0.287 302 G HA3 -0.120 4.004 3.960 0.273 0.000 0.287 302 G C 1.052 175.937 174.900 -0.025 0.000 1.036 302 G CA 0.857 45.940 45.100 -0.027 0.000 0.887 302 G HN 1.698 nan 8.290 nan 0.000 0.505 303 G N -3.321 105.456 108.800 -0.039 0.000 2.179 303 G HA2 -0.035 4.089 3.960 0.273 0.000 0.260 303 G HA3 -0.035 4.089 3.960 0.273 0.000 0.260 303 G C 0.345 175.219 174.900 -0.043 0.000 0.977 303 G CA 0.594 45.673 45.100 -0.035 0.000 0.641 303 G HN 1.680 nan 8.290 nan 0.000 0.533 304 V N 1.072 120.947 119.914 -0.065 0.000 2.384 304 V HA 0.758 5.041 4.120 0.273 0.000 0.287 304 V C 0.707 176.684 176.094 -0.195 0.000 1.020 304 V CA -0.396 61.850 62.300 -0.091 0.000 0.850 304 V CB 1.541 33.333 31.823 -0.050 0.000 0.987 304 V HN 1.066 nan 8.190 nan 0.000 0.436 305 A N 6.690 129.391 122.820 -0.200 0.000 2.347 305 A HA 0.636 5.119 4.320 0.273 0.000 0.287 305 A C -0.214 177.088 177.584 -0.470 0.000 1.199 305 A CA -0.142 51.740 52.037 -0.259 0.000 0.851 305 A CB -0.213 18.688 19.000 -0.165 0.000 1.118 305 A HN 0.795 nan 8.150 nan 0.000 0.525 306 I N 5.949 126.180 120.570 -0.564 0.000 2.297 306 I HA 0.237 4.571 4.170 0.273 0.000 0.291 306 I C -1.812 173.992 176.117 -0.522 0.000 1.033 306 I CA -2.101 58.686 61.300 -0.856 0.000 1.253 306 I CB 1.628 39.136 38.000 -0.819 0.000 1.396 306 I HN 0.513 nan 8.210 nan 0.000 0.476 307 P HA -0.070 nan 4.420 nan 0.000 0.267 307 P C -0.647 176.482 177.300 -0.285 0.000 1.200 307 P CA -0.217 62.745 63.100 -0.231 0.000 0.772 307 P CB 0.653 32.312 31.700 -0.069 0.000 0.855 308 Q N 1.865 121.469 119.800 -0.327 0.000 2.386 308 Q HA -0.094 4.410 4.340 0.273 0.000 0.282 308 Q C -0.481 175.222 176.000 -0.494 0.000 1.050 308 Q CA 0.197 55.673 55.803 -0.545 0.000 0.918 308 Q CB -0.170 28.141 28.738 -0.711 0.000 1.266 308 Q HN 0.407 nan 8.270 nan 0.000 0.423 309 Y N -0.199 119.825 120.300 -0.460 0.000 4.569 309 Y HA -0.251 4.462 4.550 0.272 0.000 0.237 309 Y C -0.247 175.333 175.900 -0.533 0.000 1.090 309 Y CA 0.767 58.543 58.100 -0.539 0.000 2.052 309 Y CB -2.272 36.149 38.460 -0.066 0.000 1.621 309 Y HN 0.399 nan 8.280 nan 0.000 0.682 310 S N -0.417 115.013 115.700 -0.449 0.000 2.616 310 S HA 0.617 5.251 4.470 0.273 0.000 0.277 310 S C 0.609 175.060 174.600 -0.248 0.000 1.234 310 S CA -0.595 57.505 58.200 -0.165 0.000 1.028 310 S CB 1.720 64.896 63.200 -0.040 0.000 0.988 310 S HN 0.186 nan 8.310 nan 0.000 0.522 311 T N 2.277 116.857 114.554 0.043 0.000 2.799 311 T HA 0.471 4.984 4.350 0.273 0.000 0.286 311 T C -0.544 174.191 174.700 0.058 0.000 0.973 311 T CA -0.362 61.778 62.100 0.067 0.000 1.035 311 T CB 0.610 69.553 68.868 0.124 0.000 0.932 311 T HN 0.313 nan 8.240 nan 0.000 0.469 312 V N 5.492 125.389 119.914 -0.028 0.000 2.448 312 V HA 0.453 4.736 4.120 0.273 0.000 0.295 312 V C -0.303 175.756 176.094 -0.059 0.000 1.025 312 V CA -0.842 61.453 62.300 -0.007 0.000 0.859 312 V CB 1.562 33.350 31.823 -0.058 0.000 0.988 312 V HN 0.723 nan 8.190 nan 0.000 0.431 313 L N 5.406 126.605 121.223 -0.040 0.000 2.295 313 L HA 0.507 5.011 4.340 0.273 0.000 0.281 313 L C -0.494 176.324 176.870 -0.086 0.000 1.018 313 L CA -0.663 54.121 54.840 -0.092 0.000 0.841 313 L CB 1.699 43.680 42.059 -0.131 0.000 1.218 313 L HN 0.376 nan 8.230 nan 0.000 0.424 314 V N 3.045 122.905 119.914 -0.090 0.000 2.408 314 V HA 0.255 4.539 4.120 0.273 0.000 0.267 314 V C 0.881 176.909 176.094 -0.110 0.000 1.047 314 V CA -0.404 61.845 62.300 -0.086 0.000 0.937 314 V CB 1.307 33.089 31.823 -0.069 0.000 0.999 314 V HN 0.836 nan 8.190 nan 0.000 0.472 315 A N 4.244 126.976 122.820 -0.147 0.000 2.915 315 A HA 0.263 4.747 4.320 0.273 0.000 0.292 315 A C 1.213 178.705 177.584 -0.153 0.000 1.632 315 A CA -0.398 51.508 52.037 -0.219 0.000 1.337 315 A CB -0.813 17.929 19.000 -0.429 0.000 1.111 315 A HN 0.896 nan 8.150 nan 0.000 0.569 316 N N 1.868 120.521 118.700 -0.078 0.000 2.091 316 N HA -0.188 4.716 4.740 0.273 0.000 0.193 316 N C 1.911 177.431 175.510 0.018 0.000 1.021 316 N CA 2.150 55.193 53.050 -0.011 0.000 0.862 316 N CB -0.200 38.294 38.487 0.012 0.000 1.018 316 N HN 0.636 nan 8.380 nan 0.000 0.429 317 G N 0.020 108.827 108.800 0.011 0.000 2.418 317 G HA2 -0.185 3.939 3.960 0.273 0.000 0.217 317 G HA3 -0.185 3.939 3.960 0.273 0.000 0.217 317 G C 1.576 176.572 174.900 0.160 0.000 1.158 317 G CA 1.060 46.240 45.100 0.134 0.000 0.771 317 G HN 0.465 nan 8.290 nan 0.000 0.545 318 A N 1.157 123.910 122.820 -0.112 0.000 1.898 318 A HA 0.336 4.819 4.320 0.273 0.000 0.216 318 A C 2.832 180.426 177.584 0.016 0.000 1.181 318 A CA 2.106 54.054 52.037 -0.149 0.000 0.620 318 A CB -0.829 17.793 19.000 -0.630 0.000 0.819 318 A HN 0.805 nan 8.150 nan 0.000 0.442 319 A N 0.479 123.318 122.820 0.032 0.000 1.940 319 A HA -0.223 4.260 4.320 0.273 0.000 0.219 319 A C 1.771 179.568 177.584 0.356 0.000 1.176 319 A CA 1.871 54.019 52.037 0.184 0.000 0.631 319 A CB -0.683 18.391 19.000 0.123 0.000 0.814 319 A HN 0.528 nan 8.150 nan 0.000 0.446 320 N N -0.436 118.401 118.700 0.228 0.000 2.520 320 N HA -0.062 4.842 4.740 0.273 0.000 0.185 320 N C 0.953 176.434 175.510 -0.048 0.000 1.068 320 N CA 0.607 53.718 53.050 0.102 0.000 0.911 320 N CB -0.106 38.322 38.487 -0.097 0.000 0.961 320 N HN 0.351 nan 8.380 nan 0.000 0.446 321 R N 0.331 120.831 120.500 0.000 0.000 2.546 321 R HA 0.116 4.619 4.340 0.273 0.000 0.320 321 R C -0.401 175.892 176.300 -0.012 0.000 1.021 321 R CA -0.271 55.756 56.100 -0.122 0.000 1.088 321 R CB -0.124 30.023 30.300 -0.255 0.000 1.278 321 R HN 0.073 nan 8.270 nan 0.000 0.557 322 D N 2.871 123.355 120.400 0.140 0.000 2.346 322 D HA 0.050 4.853 4.640 0.273 0.000 0.260 322 D C -1.184 175.150 176.300 0.056 0.000 1.252 322 D CA -2.102 51.964 54.000 0.109 0.000 0.895 322 D CB 1.489 42.396 40.800 0.178 0.000 1.097 322 D HN -0.025 nan 8.370 nan 0.000 0.489 323 P HA -0.210 nan 4.420 nan 0.000 0.217 323 P C 1.079 178.357 177.300 -0.038 0.000 1.148 323 P CA 0.872 63.966 63.100 -0.009 0.000 0.828 323 P CB 0.270 31.968 31.700 -0.005 0.000 0.783 324 K N -0.660 119.715 120.400 -0.042 0.000 2.280 324 K HA -0.127 4.357 4.320 0.273 0.000 0.202 324 K C 2.277 178.765 176.600 -0.188 0.000 1.047 324 K CA 1.512 57.753 56.287 -0.076 0.000 0.942 324 K CB -0.687 31.792 32.500 -0.035 0.000 0.739 324 K HN 0.283 nan 8.250 nan 0.000 0.457 325 Q N -1.376 118.240 119.800 -0.307 0.000 2.442 325 Q HA 0.276 4.779 4.340 0.273 0.000 0.228 325 Q C -0.531 174.964 176.000 -0.842 0.000 0.902 325 Q CA 0.826 56.195 55.803 -0.723 0.000 0.933 325 Q CB 0.638 28.616 28.738 -1.268 0.000 1.071 325 Q HN 0.398 nan 8.270 nan 0.000 0.562 326 F N 1.565 121.408 119.950 -0.178 0.000 2.513 326 F HA 0.501 5.205 4.527 0.293 0.000 0.358 326 F C -2.184 173.558 175.800 -0.097 0.000 1.118 326 F CA -2.799 55.126 58.000 -0.125 0.000 1.037 326 F CB 1.626 40.559 39.000 -0.111 0.000 1.276 326 F HN -0.101 nan 8.300 nan 0.000 0.446 327 P HA 0.012 nan 4.420 nan 0.000 0.268 327 P C -0.094 177.228 177.300 0.038 0.000 1.205 327 P CA 0.327 63.442 63.100 0.025 0.000 0.771 327 P CB 0.477 32.181 31.700 0.006 0.000 0.858 328 D N 2.783 123.197 120.400 0.024 0.000 2.735 328 D HA -0.144 4.660 4.640 0.273 0.000 0.235 328 D C -1.034 175.280 176.300 0.023 0.000 1.175 328 D CA 0.311 54.332 54.000 0.034 0.000 0.683 328 D CB -0.418 40.407 40.800 0.040 0.000 1.008 328 D HN 0.284 nan 8.370 nan 0.000 0.416 329 P HA -0.199 nan 4.420 nan 0.000 0.216 329 P C 1.114 178.326 177.300 -0.147 0.000 1.150 329 P CA 1.286 64.304 63.100 -0.137 0.000 0.843 329 P CB -0.078 31.459 31.700 -0.271 0.000 0.787 330 H N -1.031 118.063 119.070 0.040 0.000 2.563 330 H HA 0.124 4.841 4.556 0.268 0.000 0.272 330 H C 1.060 176.571 175.328 0.306 0.000 1.005 330 H CA 0.366 56.466 56.048 0.087 0.000 1.171 330 H CB -0.193 29.585 29.762 0.027 0.000 1.351 330 H HN 0.194 nan 8.280 nan 0.000 0.602 331 R N 0.707 121.387 120.500 0.302 0.000 2.255 331 R HA 0.112 4.615 4.340 0.273 0.000 0.326 331 R C -1.069 175.255 176.300 0.041 0.000 0.986 331 R CA -0.750 55.457 56.100 0.178 0.000 0.847 331 R CB 0.407 30.759 30.300 0.086 0.000 1.111 331 R HN -0.113 nan 8.270 nan 0.000 0.452 332 F N 4.831 124.515 119.950 -0.443 0.000 2.466 332 F HA 0.202 4.743 4.527 0.023 0.000 0.363 332 F C -0.697 174.860 175.800 -0.406 0.000 1.109 332 F CA -0.311 57.231 58.000 -0.763 0.000 1.161 332 F CB 0.622 38.800 39.000 -1.370 0.000 1.117 332 F HN 0.467 nan 8.300 nan 0.000 0.539 333 D N 5.663 125.626 120.400 -0.729 0.000 2.402 333 D HA 0.154 4.958 4.640 0.273 0.000 0.252 333 D C 0.472 176.430 176.300 -0.571 0.000 1.294 333 D CA -0.305 53.356 54.000 -0.564 0.000 0.948 333 D CB 1.577 42.221 40.800 -0.260 0.000 1.202 333 D HN 0.349 nan 8.370 nan 0.000 0.561 334 V N 2.940 122.457 119.914 -0.662 0.000 2.982 334 V HA -0.163 4.121 4.120 0.273 0.000 0.265 334 V C 2.207 178.164 176.094 -0.229 0.000 1.122 334 V CA 2.454 64.492 62.300 -0.437 0.000 1.143 334 V CB -0.743 30.867 31.823 -0.355 0.000 0.726 334 V HN 0.758 nan 8.190 nan 0.000 0.507 335 T N -1.382 113.054 114.554 -0.198 0.000 3.022 335 T HA 0.102 4.616 4.350 0.273 0.000 0.250 335 T C 0.919 175.571 174.700 -0.081 0.000 1.060 335 T CA -0.376 61.656 62.100 -0.112 0.000 1.013 335 T CB -0.054 68.759 68.868 -0.092 0.000 0.982 335 T HN 0.628 nan 8.240 nan 0.000 0.508 336 R N 1.337 121.778 120.500 -0.097 0.000 2.774 336 R HA 0.340 4.844 4.340 0.273 0.000 0.269 336 R C -0.495 175.807 176.300 0.003 0.000 1.068 336 R CA -0.539 55.536 56.100 -0.042 0.000 1.180 336 R CB -0.099 30.176 30.300 -0.041 0.000 1.077 336 R HN -0.044 nan 8.270 nan 0.000 0.513 337 D N 0.686 121.113 120.400 0.045 0.000 2.339 337 D HA 0.015 4.819 4.640 0.273 0.000 0.256 337 D C 0.236 176.636 176.300 0.167 0.000 1.214 337 D CA -0.007 54.042 54.000 0.082 0.000 0.877 337 D CB 1.181 42.019 40.800 0.063 0.000 1.111 337 D HN 0.688 nan 8.370 nan 0.000 0.478 338 T N 0.661 115.322 114.554 0.179 0.000 3.105 338 T HA 0.200 4.713 4.350 0.273 0.000 0.253 338 T C 0.905 175.853 174.700 0.412 0.000 1.047 338 T CA -0.475 61.788 62.100 0.272 0.000 0.944 338 T CB -0.012 68.963 68.868 0.180 0.000 1.016 338 T HN 0.223 nan 8.240 nan 0.000 0.544 339 R N 1.071 121.740 120.500 0.282 0.000 2.583 339 R HA 0.388 4.891 4.340 0.273 0.000 0.274 339 R C 1.558 178.003 176.300 0.242 0.000 0.998 339 R CA 1.176 57.402 56.100 0.209 0.000 1.081 339 R CB -0.155 30.209 30.300 0.107 0.000 0.940 339 R HN 0.481 nan 8.270 nan 0.000 0.413 340 G N 1.109 110.025 108.800 0.193 0.000 2.176 340 G HA2 -0.303 3.820 3.960 0.273 0.000 0.253 340 G HA3 -0.303 3.820 3.960 0.273 0.000 0.253 340 G C 0.254 175.431 174.900 0.463 0.000 0.979 340 G CA 0.430 45.683 45.100 0.254 0.000 0.641 340 G HN 0.956 nan 8.290 nan 0.000 0.530 341 H N -0.004 119.386 119.070 0.532 0.000 2.836 341 H HA 0.376 5.110 4.556 0.297 0.000 0.368 341 H C 0.936 176.481 175.328 0.362 0.000 1.164 341 H CA 0.320 56.650 56.048 0.469 0.000 1.425 341 H CB 0.651 30.494 29.762 0.135 0.000 1.414 341 H HN 0.192 nan 8.280 nan 0.000 0.614 342 L N 1.859 123.339 121.223 0.430 0.000 2.818 342 L HA 0.080 4.583 4.340 0.273 0.000 0.243 342 L C 1.727 178.731 176.870 0.224 0.000 1.185 342 L CA -0.168 54.830 54.840 0.262 0.000 0.988 342 L CB 0.264 42.423 42.059 0.166 0.000 1.292 342 L HN 0.551 nan 8.230 nan 0.000 0.519 343 S N 0.032 115.949 115.700 0.362 0.000 2.447 343 S HA -0.005 4.628 4.470 0.273 0.000 0.233 343 S C 1.374 175.896 174.600 -0.129 0.000 1.006 343 S CA 1.296 59.525 58.200 0.048 0.000 0.957 343 S CB -0.104 63.010 63.200 -0.144 0.000 0.773 343 S HN 0.421 nan 8.310 nan 0.000 0.507 344 F N 1.094 121.090 119.950 0.077 0.000 2.664 344 F HA 0.362 5.056 4.527 0.278 0.000 0.303 344 F C 1.491 177.069 175.800 -0.370 0.000 1.092 344 F CA 0.046 57.907 58.000 -0.232 0.000 1.305 344 F CB 0.411 39.147 39.000 -0.440 0.000 1.054 344 F HN 0.321 nan 8.300 nan 0.000 0.565 345 G N 1.192 110.029 108.800 0.061 0.000 2.627 345 G HA2 -0.024 4.099 3.960 0.273 0.000 0.214 345 G HA3 -0.024 4.099 3.960 0.273 0.000 0.214 345 G C -1.143 173.922 174.900 0.276 0.000 1.331 345 G CA -0.547 44.618 45.100 0.108 0.000 0.891 345 G HN 0.357 nan 8.290 nan 0.000 0.539 346 Q N -0.770 119.207 119.800 0.295 0.000 2.443 346 Q HA 0.670 5.173 4.340 0.273 0.000 0.258 346 Q C 0.241 176.370 176.000 0.214 0.000 0.967 346 Q CA 1.432 57.411 55.803 0.293 0.000 0.951 346 Q CB 1.147 29.973 28.738 0.147 0.000 1.459 346 Q HN 2.873 nan 8.270 nan 0.000 0.415 347 G N 2.452 111.357 108.800 0.175 0.000 2.482 347 G HA2 -0.213 3.911 3.960 0.273 0.000 0.214 347 G HA3 -0.213 3.911 3.960 0.273 0.000 0.214 347 G C 0.634 175.599 174.900 0.109 0.000 1.271 347 G CA 0.052 45.214 45.100 0.102 0.000 0.944 347 G HN 1.514 nan 8.290 nan 0.000 0.568 348 I N -2.303 118.280 120.570 0.022 0.000 2.614 348 I HA 0.105 4.439 4.170 0.273 0.000 0.258 348 I C 1.576 177.647 176.117 -0.077 0.000 1.189 348 I CA 1.798 63.075 61.300 -0.039 0.000 1.462 348 I CB -0.249 37.656 38.000 -0.160 0.000 1.092 348 I HN 0.444 nan 8.210 nan 0.000 0.442 349 H N 0.766 119.896 119.070 0.099 0.000 2.517 349 H HA 0.213 4.932 4.556 0.272 0.000 0.282 349 H C -0.012 175.433 175.328 0.195 0.000 1.023 349 H CA -0.597 55.521 56.048 0.116 0.000 1.169 349 H CB -0.246 29.529 29.762 0.022 0.000 1.454 349 H HN 0.345 nan 8.280 nan 0.000 0.556 350 F N 1.900 121.948 119.950 0.163 0.000 2.623 350 F HA -0.119 4.571 4.527 0.272 0.000 0.386 350 F C 0.856 176.749 175.800 0.156 0.000 1.068 350 F CA -0.236 57.852 58.000 0.146 0.000 1.265 350 F CB 0.389 39.441 39.000 0.087 0.000 1.026 350 F HN 0.126 nan 8.300 nan 0.000 0.568 351 C N 9.028 128.043 119.300 -0.475 0.000 2.601 351 C HA 0.017 4.641 4.460 0.273 0.000 0.405 351 C C 1.565 176.428 174.990 -0.211 0.000 1.441 351 C CA -0.349 58.527 59.018 -0.237 0.000 1.555 351 C CB -1.250 26.405 27.740 -0.141 0.000 2.450 351 C HN 1.016 nan 8.230 nan 0.000 0.614 352 M N 4.573 124.250 119.600 0.128 0.000 2.562 352 M HA 0.087 4.730 4.480 0.273 0.000 0.257 352 M C 1.939 178.270 176.300 0.053 0.000 1.099 352 M CA 1.246 56.626 55.300 0.133 0.000 1.099 352 M CB -0.075 32.676 32.600 0.251 0.000 1.427 352 M HN 0.918 nan 8.290 nan 0.000 0.489 353 G N -0.372 108.503 108.800 0.124 0.000 3.284 353 G HA2 0.011 4.134 3.960 0.273 0.000 0.236 353 G HA3 0.011 4.134 3.960 0.273 0.000 0.236 353 G C 1.310 176.194 174.900 -0.027 0.000 1.158 353 G CA -0.307 44.867 45.100 0.123 0.000 0.774 353 G HN 0.356 nan 8.290 nan 0.000 0.545 354 R N 0.984 121.349 120.500 -0.225 0.000 2.113 354 R HA -0.140 4.364 4.340 0.273 0.000 0.244 354 R C -0.367 175.793 176.300 -0.233 0.000 1.142 354 R CA 2.072 57.856 56.100 -0.527 0.000 0.953 354 R CB -0.744 29.089 30.300 -0.778 0.000 0.860 354 R HN 0.272 nan 8.270 nan 0.000 0.438 355 P HA -0.158 nan 4.420 nan 0.000 0.215 355 P C 1.223 178.509 177.300 -0.023 0.000 1.153 355 P CA 0.933 63.979 63.100 -0.089 0.000 0.853 355 P CB -0.088 31.533 31.700 -0.131 0.000 0.788 356 L N -0.402 120.815 121.223 -0.009 0.000 2.072 356 L HA 0.002 4.506 4.340 0.273 0.000 0.205 356 L C 2.205 179.143 176.870 0.114 0.000 1.079 356 L CA 1.927 56.812 54.840 0.076 0.000 0.752 356 L CB -1.600 40.554 42.059 0.159 0.000 0.906 356 L HN -0.134 nan 8.230 nan 0.000 0.436 357 A N -0.444 122.460 122.820 0.139 0.000 1.902 357 A HA -0.244 4.239 4.320 0.273 0.000 0.217 357 A C 2.350 180.057 177.584 0.204 0.000 1.181 357 A CA 2.063 54.225 52.037 0.207 0.000 0.623 357 A CB -0.532 18.672 19.000 0.339 0.000 0.818 357 A HN 0.504 nan 8.150 nan 0.000 0.443 358 K N -0.603 119.907 120.400 0.182 0.000 2.097 358 K HA -0.009 4.475 4.320 0.273 0.000 0.205 358 K C 1.993 178.670 176.600 0.129 0.000 1.050 358 K CA 1.175 57.566 56.287 0.173 0.000 0.938 358 K CB -0.328 32.256 32.500 0.139 0.000 0.718 358 K HN 0.548 nan 8.250 nan 0.000 0.442 359 L N 1.455 122.739 121.223 0.101 0.000 1.994 359 L HA -0.249 4.255 4.340 0.273 0.000 0.208 359 L C 2.018 178.948 176.870 0.100 0.000 1.071 359 L CA 1.718 56.611 54.840 0.088 0.000 0.745 359 L CB -0.139 41.962 42.059 0.072 0.000 0.892 359 L HN 0.217 nan 8.230 nan 0.000 0.431 360 E N -0.350 119.914 120.200 0.106 0.000 2.077 360 E HA -0.194 4.319 4.350 0.273 0.000 0.193 360 E C 2.001 178.669 176.600 0.114 0.000 0.989 360 E CA 1.070 57.529 56.400 0.098 0.000 0.800 360 E CB -0.382 29.375 29.700 0.095 0.000 0.746 360 E HN 0.729 nan 8.360 nan 0.000 0.452 361 G N 1.178 110.061 108.800 0.137 0.000 2.421 361 G HA2 -0.289 3.835 3.960 0.273 0.000 0.216 361 G HA3 -0.289 3.835 3.960 0.273 0.000 0.216 361 G C 1.301 176.299 174.900 0.163 0.000 1.171 361 G CA 0.779 45.973 45.100 0.156 0.000 0.775 361 G HN 0.207 nan 8.290 nan 0.000 0.543 362 E N -0.122 120.165 120.200 0.145 0.000 2.031 362 E HA -0.097 4.417 4.350 0.273 0.000 0.193 362 E C 2.775 179.462 176.600 0.145 0.000 0.994 362 E CA 1.148 57.630 56.400 0.136 0.000 0.800 362 E CB -0.235 29.532 29.700 0.111 0.000 0.752 362 E HN 0.258 nan 8.360 nan 0.000 0.447 363 V N 1.473 121.467 119.914 0.133 0.000 2.332 363 V HA -0.303 3.981 4.120 0.273 0.000 0.248 363 V C 2.308 178.516 176.094 0.190 0.000 1.055 363 V CA 1.934 64.316 62.300 0.137 0.000 1.038 363 V CB -0.791 31.099 31.823 0.111 0.000 0.651 363 V HN 0.339 nan 8.190 nan 0.000 0.450 364 A N -0.241 122.703 122.820 0.208 0.000 1.858 364 A HA -0.145 4.339 4.320 0.273 0.000 0.216 364 A C 2.207 180.041 177.584 0.416 0.000 1.190 364 A CA 1.843 54.075 52.037 0.326 0.000 0.617 364 A CB -0.574 18.541 19.000 0.192 0.000 0.827 364 A HN 0.489 nan 8.150 nan 0.000 0.443 365 L N -1.155 120.280 121.223 0.352 0.000 2.093 365 L HA -0.140 4.363 4.340 0.273 0.000 0.208 365 L C 2.810 179.929 176.870 0.416 0.000 1.085 365 L CA 1.445 56.546 54.840 0.435 0.000 0.755 365 L CB -0.484 41.793 42.059 0.364 0.000 0.904 365 L HN 0.463 nan 8.230 nan 0.000 0.435 366 R N 0.550 121.213 120.500 0.272 0.000 2.070 366 R HA -0.176 4.327 4.340 0.273 0.000 0.233 366 R C 2.331 178.744 176.300 0.188 0.000 1.137 366 R CA 1.602 57.827 56.100 0.208 0.000 0.945 366 R CB -0.238 30.149 30.300 0.145 0.000 0.845 366 R HN 0.319 nan 8.270 nan 0.000 0.430 367 A N 1.430 124.355 122.820 0.176 0.000 1.902 367 A HA -0.143 4.340 4.320 0.273 0.000 0.217 367 A C 2.215 179.822 177.584 0.039 0.000 1.181 367 A CA 1.079 53.182 52.037 0.110 0.000 0.623 367 A CB -0.602 18.489 19.000 0.152 0.000 0.818 367 A HN 0.436 nan 8.150 nan 0.000 0.443 368 L N -1.656 119.598 121.223 0.051 0.000 1.976 368 L HA -0.163 4.341 4.340 0.273 0.000 0.209 368 L C 2.369 179.158 176.870 -0.135 0.000 1.071 368 L CA 1.952 56.700 54.840 -0.153 0.000 0.746 368 L CB -0.346 41.551 42.059 -0.271 0.000 0.890 368 L HN 0.446 nan 8.230 nan 0.000 0.432 369 F N -0.596 119.402 119.950 0.080 0.000 2.502 369 F HA -0.012 4.689 4.527 0.290 0.000 0.298 369 F C 2.283 178.105 175.800 0.036 0.000 1.111 369 F CA 0.855 58.902 58.000 0.078 0.000 1.445 369 F CB -0.609 38.434 39.000 0.073 0.000 1.081 369 F HN 0.112 nan 8.300 nan 0.000 0.558 370 G N -0.670 108.214 108.800 0.140 0.000 2.551 370 G HA2 -0.148 3.976 3.960 0.273 0.000 0.216 370 G HA3 -0.148 3.976 3.960 0.273 0.000 0.216 370 G C 1.669 176.525 174.900 -0.073 0.000 1.137 370 G CA 0.146 45.276 45.100 0.050 0.000 0.798 370 G HN 0.168 nan 8.290 nan 0.000 0.536 371 R N -0.554 119.829 120.500 -0.194 0.000 2.173 371 R HA 0.235 4.739 4.340 0.273 0.000 0.208 371 R C -0.366 175.463 176.300 -0.785 0.000 1.035 371 R CA 0.232 56.018 56.100 -0.524 0.000 1.004 371 R CB -0.130 29.739 30.300 -0.718 0.000 0.917 371 R HN 0.192 nan 8.270 nan 0.000 0.462 372 F N 1.127 121.027 119.950 -0.084 0.000 2.564 372 F HA 0.395 5.082 4.527 0.266 0.000 0.368 372 F C -1.659 174.124 175.800 -0.030 0.000 1.127 372 F CA -2.544 55.406 58.000 -0.084 0.000 1.170 372 F CB 2.100 41.005 39.000 -0.158 0.000 1.397 372 F HN -0.048 nan 8.300 nan 0.000 0.493 373 P HA -0.116 nan 4.420 nan 0.000 0.225 373 P C 0.958 178.327 177.300 0.114 0.000 1.148 373 P CA 1.046 64.213 63.100 0.111 0.000 0.779 373 P CB 0.454 32.192 31.700 0.062 0.000 0.780 374 A N -0.870 122.017 122.820 0.112 0.000 2.430 374 A HA 0.224 4.708 4.320 0.273 0.000 0.243 374 A C 0.723 178.339 177.584 0.054 0.000 1.254 374 A CA -0.407 51.675 52.037 0.075 0.000 0.914 374 A CB -0.761 18.273 19.000 0.057 0.000 0.998 374 A HN 0.138 nan 8.150 nan 0.000 0.515 375 L N 2.113 123.375 121.223 0.066 0.000 2.559 375 L HA 0.288 4.791 4.340 0.273 0.000 0.282 375 L C 0.410 177.278 176.870 -0.004 0.000 1.232 375 L CA 1.087 55.909 54.840 -0.030 0.000 0.885 375 L CB 0.326 42.324 42.059 -0.102 0.000 1.131 375 L HN 0.421 nan 8.230 nan 0.000 0.498 376 S N 4.444 120.114 115.700 -0.049 0.000 2.579 376 S HA 0.521 5.155 4.470 0.273 0.000 0.272 376 S C -0.582 173.984 174.600 -0.055 0.000 1.141 376 S CA -1.143 57.040 58.200 -0.028 0.000 0.843 376 S CB 0.683 63.870 63.200 -0.022 0.000 1.122 376 S HN 0.679 nan 8.310 nan 0.000 0.468 377 L N 1.570 122.765 121.223 -0.046 0.000 2.485 377 L HA 0.323 4.827 4.340 0.273 0.000 0.275 377 L C 1.549 178.388 176.870 -0.052 0.000 1.207 377 L CA 0.462 55.270 54.840 -0.053 0.000 0.855 377 L CB 0.597 42.624 42.059 -0.053 0.000 1.114 377 L HN 1.151 nan 8.230 nan 0.000 0.485 378 G N 4.881 113.646 108.800 -0.059 0.000 3.042 378 G HA2 0.205 4.328 3.960 0.273 0.000 0.212 378 G HA3 0.205 4.328 3.960 0.273 0.000 0.212 378 G C 0.281 175.165 174.900 -0.027 0.000 1.166 378 G CA 0.021 45.090 45.100 -0.051 0.000 0.767 378 G HN 0.584 nan 8.290 nan 0.000 0.546 379 I N -4.185 116.375 120.570 -0.017 0.000 3.279 379 I HA 0.515 4.848 4.170 0.273 0.000 0.315 379 I C -1.552 174.573 176.117 0.013 0.000 1.187 379 I CA -1.398 59.906 61.300 0.005 0.000 0.953 379 I CB 1.760 39.772 38.000 0.020 0.000 1.279 379 I HN -0.260 nan 8.210 nan 0.000 0.465 380 D N 1.692 122.107 120.400 0.025 0.000 2.455 380 D HA 0.295 5.099 4.640 0.273 0.000 0.241 380 D C 1.082 177.418 176.300 0.061 0.000 1.138 380 D CA 0.732 54.751 54.000 0.031 0.000 0.877 380 D CB 1.946 42.767 40.800 0.035 0.000 1.187 380 D HN 0.725 nan 8.370 nan 0.000 0.451 381 A N 4.330 127.185 122.820 0.058 0.000 1.892 381 A HA -0.215 4.269 4.320 0.273 0.000 0.218 381 A C 1.574 179.282 177.584 0.208 0.000 1.188 381 A CA 1.596 53.708 52.037 0.125 0.000 0.631 381 A CB -0.321 18.709 19.000 0.049 0.000 0.822 381 A HN 0.736 nan 8.150 nan 0.000 0.447 382 D N -0.113 120.374 120.400 0.145 0.000 2.378 382 D HA -0.038 4.766 4.640 0.273 0.000 0.227 382 D C 0.154 176.536 176.300 0.137 0.000 1.012 382 D CA 0.596 54.690 54.000 0.155 0.000 0.905 382 D CB -0.074 40.790 40.800 0.107 0.000 0.895 382 D HN 0.454 nan 8.370 nan 0.000 0.532 383 D N 0.122 120.591 120.400 0.115 0.000 2.398 383 D HA 0.033 4.837 4.640 0.273 0.000 0.210 383 D C 0.537 176.878 176.300 0.068 0.000 1.094 383 D CA 0.001 54.053 54.000 0.086 0.000 0.839 383 D CB 1.492 42.330 40.800 0.063 0.000 0.963 383 D HN -0.027 nan 8.370 nan 0.000 0.506 384 V N 1.962 121.914 119.914 0.063 0.000 2.599 384 V HA -0.026 4.258 4.120 0.273 0.000 0.300 384 V C 0.618 176.629 176.094 -0.140 0.000 1.034 384 V CA -0.009 62.244 62.300 -0.078 0.000 1.115 384 V CB 1.508 33.222 31.823 -0.182 0.000 0.934 384 V HN -0.149 nan 8.190 nan 0.000 0.485 385 V N 5.564 125.390 119.914 -0.148 0.000 2.364 385 V HA 0.265 4.549 4.120 0.273 0.000 0.272 385 V C -0.296 175.710 176.094 -0.147 0.000 1.036 385 V CA -0.631 61.632 62.300 -0.061 0.000 0.880 385 V CB 0.801 32.625 31.823 0.001 0.000 0.991 385 V HN 0.856 nan 8.190 nan 0.000 0.460 386 W N 3.977 125.308 121.300 0.053 0.000 2.315 386 W HA 0.536 5.341 4.660 0.241 0.000 0.316 386 W C 0.773 177.277 176.519 -0.025 0.000 1.211 386 W CA -0.564 56.806 57.345 0.041 0.000 1.201 386 W CB 0.638 30.188 29.460 0.151 0.000 1.184 386 W HN 0.443 nan 8.180 nan 0.000 0.544 387 R N 3.149 123.774 120.500 0.208 0.000 2.522 387 R HA 0.048 4.551 4.340 0.273 0.000 0.284 387 R C 0.539 176.838 176.300 -0.002 0.000 1.032 387 R CA -0.154 55.992 56.100 0.078 0.000 1.049 387 R CB 0.380 30.726 30.300 0.077 0.000 0.956 387 R HN 0.475 nan 8.270 nan 0.000 0.422 388 R N 3.030 123.474 120.500 -0.093 0.000 2.891 388 R HA 0.079 4.583 4.340 0.273 0.000 0.248 388 R C -1.232 174.943 176.300 -0.208 0.000 1.439 388 R CA 0.165 56.087 56.100 -0.296 0.000 1.288 388 R CB 0.153 30.196 30.300 -0.429 0.000 1.212 388 R HN 0.516 nan 8.270 nan 0.000 0.605 389 S N 3.106 118.761 115.700 -0.074 0.000 2.603 389 S HA 0.257 4.891 4.470 0.273 0.000 0.274 389 S C 0.444 175.030 174.600 -0.024 0.000 1.168 389 S CA -0.777 57.416 58.200 -0.012 0.000 0.963 389 S CB 1.242 64.438 63.200 -0.006 0.000 1.078 389 S HN 0.588 nan 8.310 nan 0.000 0.477 390 L N 4.211 125.423 121.223 -0.018 0.000 2.509 390 L HA 0.156 4.659 4.340 0.273 0.000 0.222 390 L C 1.911 178.732 176.870 -0.081 0.000 1.123 390 L CA 0.302 55.069 54.840 -0.122 0.000 0.856 390 L CB -0.203 41.694 42.059 -0.270 0.000 0.985 390 L HN 0.655 nan 8.230 nan 0.000 0.456 391 L N -0.148 121.055 121.223 -0.033 0.000 2.049 391 L HA 0.100 4.604 4.340 0.273 0.000 0.203 391 L C 0.249 177.109 176.870 -0.015 0.000 1.074 391 L CA 1.715 56.539 54.840 -0.027 0.000 0.749 391 L CB 0.339 42.387 42.059 -0.018 0.000 0.907 391 L HN 0.107 nan 8.230 nan 0.000 0.439 392 L N 0.193 121.415 121.223 -0.001 0.000 2.620 392 L HA 0.442 4.945 4.340 0.273 0.000 0.261 392 L C -0.569 176.324 176.870 0.039 0.000 0.978 392 L CA -0.405 54.447 54.840 0.019 0.000 0.897 392 L CB 0.966 43.038 42.059 0.021 0.000 1.207 392 L HN 0.059 nan 8.230 nan 0.000 0.425 393 R N 2.386 122.919 120.500 0.054 0.000 2.641 393 R HA 0.811 5.315 4.340 0.273 0.000 0.269 393 R C 0.050 176.462 176.300 0.188 0.000 1.074 393 R CA 0.711 56.875 56.100 0.106 0.000 1.133 393 R CB 1.059 31.432 30.300 0.121 0.000 1.029 393 R HN 0.856 nan 8.270 nan 0.000 0.488 394 G N 1.535 110.495 108.800 0.268 0.000 2.349 394 G HA2 0.355 4.479 3.960 0.273 0.000 0.294 394 G HA3 0.355 4.479 3.960 0.273 0.000 0.294 394 G C -1.598 173.396 174.900 0.156 0.000 1.380 394 G CA -0.850 44.388 45.100 0.231 0.000 0.811 394 G HN 0.469 nan 8.290 nan 0.000 0.519 395 I N 1.168 121.741 120.570 0.006 0.000 2.411 395 I HA 0.280 4.614 4.170 0.273 0.000 0.284 395 I C -0.122 175.968 176.117 -0.044 0.000 1.012 395 I CA -0.722 60.484 61.300 -0.156 0.000 1.119 395 I CB 2.046 39.832 38.000 -0.357 0.000 1.261 395 I HN 0.396 nan 8.210 nan 0.000 0.448 396 D N 2.885 123.275 120.400 -0.017 0.000 2.277 396 D HA -0.060 4.744 4.640 0.273 0.000 0.208 396 D C 0.462 176.798 176.300 0.060 0.000 0.962 396 D CA 1.425 55.438 54.000 0.021 0.000 0.865 396 D CB 0.261 41.072 40.800 0.019 0.000 0.939 396 D HN 0.460 nan 8.370 nan 0.000 0.510 397 H N -0.344 118.680 119.070 -0.077 0.000 2.934 397 H HA 0.377 5.099 4.556 0.276 0.000 0.340 397 H C -1.798 173.487 175.328 -0.072 0.000 1.008 397 H CA -0.708 55.300 56.048 -0.066 0.000 1.317 397 H CB 1.392 31.117 29.762 -0.062 0.000 1.670 397 H HN -0.130 nan 8.280 nan 0.000 0.516 398 L N 8.315 129.246 121.223 -0.486 0.000 2.529 398 L HA 0.402 4.905 4.340 0.273 0.000 0.260 398 L C -2.858 173.788 176.870 -0.374 0.000 0.997 398 L CA -1.453 53.168 54.840 -0.365 0.000 0.885 398 L CB 1.585 43.553 42.059 -0.151 0.000 1.185 398 L HN 0.481 nan 8.230 nan 0.000 0.442 399 P HA 0.286 nan 4.420 nan 0.000 0.276 399 P C -1.124 176.083 177.300 -0.155 0.000 1.243 399 P CA -0.036 62.914 63.100 -0.249 0.000 0.768 399 P CB 1.032 32.635 31.700 -0.162 0.000 0.856 400 V N 1.673 121.493 119.914 -0.157 0.000 2.876 400 V HA 0.622 4.905 4.120 0.273 0.000 0.312 400 V C -0.512 175.481 176.094 -0.168 0.000 1.085 400 V CA -1.192 61.015 62.300 -0.155 0.000 0.945 400 V CB 2.600 34.307 31.823 -0.195 0.000 1.017 400 V HN 0.269 nan 8.190 nan 0.000 0.428 401 R N 3.498 123.909 120.500 -0.148 0.000 2.215 401 R HA 0.512 5.015 4.340 0.273 0.000 0.336 401 R C 0.654 176.837 176.300 -0.195 0.000 0.996 401 R CA -0.610 55.406 56.100 -0.140 0.000 0.847 401 R CB 1.634 31.882 30.300 -0.086 0.000 1.127 401 R HN 0.790 nan 8.270 nan 0.000 0.465 402 L N 1.591 122.650 121.223 -0.273 0.000 2.046 402 L HA -0.204 4.300 4.340 0.273 0.000 0.208 402 L C 0.973 177.749 176.870 -0.156 0.000 1.077 402 L CA 1.452 56.041 54.840 -0.420 0.000 0.747 402 L CB -0.231 41.505 42.059 -0.540 0.000 0.896 402 L HN 0.668 nan 8.230 nan 0.000 0.432 403 D N -0.480 119.878 120.400 -0.069 0.000 2.738 403 D HA 0.340 5.143 4.640 0.273 0.000 0.246 403 D C 0.725 177.022 176.300 -0.005 0.000 1.270 403 D CA 0.274 54.278 54.000 0.005 0.000 0.833 403 D CB -0.069 40.741 40.800 0.017 0.000 1.040 403 D HN 0.255 nan 8.370 nan 0.000 0.487 404 G N 0.000 108.787 108.800 -0.022 0.000 5.446 404 G HA2 0.000 4.124 3.960 0.273 0.000 0.244 404 G HA3 0.000 4.124 3.960 0.273 0.000 0.244 404 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 404 G HN 0.000 nan 8.290 nan 0.000 0.925