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 1tt1_1_A DATA FIRST_RESID 3 DATA SEQUENCE NRSLIVTTIL EEPYVLFKKS DKPLYGNDRF EGYCIDLLRE LSTILGFTYE DATA SEQUENCE IRLVEDGKYG AQDDVNGQWN GMVRELIDHK ADLAVAPLAI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKGTPID SADDLAKQTK IEYGAVEDGA TMTFFKKSKI DATA SEQUENCE STYDKMWAFM SSRRQSVLVK SNEEGIQRVL TSDYAFLMES TTIEFVTQRN DATA SEQUENCE CNLTQIGGLI DSKGYGVGTP MGSPYRDKIT IAILQLQEEG KLHMMKEKWW DATA SEQUENCE R 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.548 175.510 0.063 0.000 1.280 3 N CA 0.000 53.087 53.050 0.062 0.000 0.885 3 N CB 0.000 38.541 38.487 0.089 0.000 1.341 4 R N 0.290 120.821 120.500 0.052 0.000 2.734 4 R HA 0.396 4.755 4.340 0.031 0.000 0.266 4 R C -0.235 176.099 176.300 0.057 0.000 1.044 4 R CA -0.050 56.075 56.100 0.041 0.000 1.128 4 R CB 0.299 30.614 30.300 0.024 0.000 1.010 4 R HN 0.308 nan 8.270 nan 0.000 0.461 5 S N 2.340 118.070 115.700 0.050 0.000 2.576 5 S HA 0.195 4.684 4.470 0.031 0.000 0.276 5 S C 0.390 175.009 174.600 0.033 0.000 1.339 5 S CA -0.718 57.526 58.200 0.074 0.000 1.039 5 S CB 0.519 63.753 63.200 0.057 0.000 0.902 5 S HN 0.362 nan 8.310 nan 0.000 0.516 6 L N 2.850 124.089 121.223 0.026 0.000 2.417 6 L HA 0.342 4.701 4.340 0.031 0.000 0.268 6 L C -0.121 176.722 176.870 -0.044 0.000 1.158 6 L CA -0.548 54.219 54.840 -0.122 0.000 0.819 6 L CB 0.205 42.036 42.059 -0.380 0.000 1.112 6 L HN 0.423 nan 8.230 nan 0.000 0.458 7 I N 3.293 123.806 120.570 -0.095 0.000 2.304 7 I HA 0.223 4.412 4.170 0.031 0.000 0.291 7 I C -0.021 176.037 176.117 -0.099 0.000 1.018 7 I CA -0.302 60.964 61.300 -0.057 0.000 1.260 7 I CB 1.414 39.379 38.000 -0.057 0.000 1.390 7 I HN 0.181 nan 8.210 nan 0.000 0.475 8 V N 5.734 125.612 119.914 -0.060 0.000 2.347 8 V HA 0.291 4.430 4.120 0.031 0.000 0.280 8 V C 0.491 176.510 176.094 -0.126 0.000 1.021 8 V CA -0.499 61.734 62.300 -0.111 0.000 0.847 8 V CB 1.677 33.443 31.823 -0.095 0.000 0.990 8 V HN 0.807 nan 8.190 nan 0.000 0.444 9 T N 3.749 118.216 114.554 -0.144 0.000 2.875 9 T HA 0.634 5.003 4.350 0.031 0.000 0.284 9 T C -0.172 174.419 174.700 -0.183 0.000 0.995 9 T CA 0.138 62.147 62.100 -0.151 0.000 1.060 9 T CB 1.419 70.207 68.868 -0.135 0.000 0.967 9 T HN 0.927 nan 8.240 nan 0.000 0.476 10 T N 3.223 117.652 114.554 -0.209 0.000 2.645 10 T HA 0.701 5.070 4.350 0.031 0.000 0.300 10 T C -1.800 172.752 174.700 -0.248 0.000 1.210 10 T CA -0.653 61.306 62.100 -0.236 0.000 1.034 10 T CB 1.066 69.783 68.868 -0.251 0.000 1.537 10 T HN 0.695 nan 8.240 nan 0.000 0.492 11 I N 1.064 121.478 120.570 -0.260 0.000 2.913 11 I HA 0.511 4.700 4.170 0.031 0.000 0.302 11 I C -1.301 174.717 176.117 -0.166 0.000 1.246 11 I CA -1.290 59.867 61.300 -0.238 0.000 1.010 11 I CB 1.846 39.604 38.000 -0.403 0.000 1.259 11 I HN 0.629 nan 8.210 nan 0.000 0.434 12 L N 5.146 126.290 121.223 -0.133 0.000 2.462 12 L HA 0.294 4.653 4.340 0.031 0.000 0.272 12 L C -0.615 176.228 176.870 -0.045 0.000 1.166 12 L CA 0.572 55.331 54.840 -0.134 0.000 0.880 12 L CB 0.224 42.180 42.059 -0.172 0.000 1.142 12 L HN 0.475 nan 8.230 nan 0.000 0.473 13 E N 2.774 122.955 120.200 -0.032 0.000 2.670 13 E HA 0.090 4.459 4.350 0.031 0.000 0.349 13 E C -1.020 175.579 176.600 -0.002 0.000 0.918 13 E CA -0.395 56.027 56.400 0.037 0.000 0.774 13 E CB 0.946 30.718 29.700 0.121 0.000 1.409 13 E HN 0.501 nan 8.360 nan 0.000 0.397 14 E N 5.164 125.301 120.200 -0.105 0.000 2.360 14 E HA 0.192 4.561 4.350 0.031 0.000 0.269 14 E C -1.631 174.568 176.600 -0.668 0.000 1.022 14 E CA -1.536 54.674 56.400 -0.318 0.000 0.887 14 E CB 0.809 30.361 29.700 -0.246 0.000 0.990 14 E HN 0.303 nan 8.360 nan 0.000 0.426 15 P HA 0.055 nan 4.420 nan 0.000 0.259 15 P C -0.259 176.603 177.300 -0.729 0.000 1.530 15 P CA 0.107 62.704 63.100 -0.838 0.000 1.022 15 P CB 0.005 31.130 31.700 -0.958 0.000 1.514 16 Y N -0.083 119.990 120.300 -0.378 0.000 2.243 16 Y HA 0.046 4.613 4.550 0.028 0.000 0.293 16 Y C 1.358 177.082 175.900 -0.294 0.000 1.124 16 Y CA 0.821 58.783 58.100 -0.229 0.000 1.159 16 Y CB 0.073 38.477 38.460 -0.094 0.000 1.008 16 Y HN -0.250 nan 8.280 nan 0.000 0.527 17 V N 2.189 122.042 119.914 -0.102 0.000 2.668 17 V HA 0.374 4.513 4.120 0.031 0.000 0.304 17 V C -0.971 175.030 176.094 -0.155 0.000 1.071 17 V CA -0.823 61.395 62.300 -0.137 0.000 0.894 17 V CB 2.239 33.996 31.823 -0.110 0.000 1.008 17 V HN -0.067 nan 8.190 nan 0.000 0.425 18 L N 3.005 124.146 121.223 -0.137 0.000 2.409 18 L HA 0.613 4.972 4.340 0.031 0.000 0.255 18 L C -0.729 176.084 176.870 -0.094 0.000 1.027 18 L CA -0.537 54.219 54.840 -0.140 0.000 0.834 18 L CB 2.034 44.072 42.059 -0.035 0.000 1.426 18 L HN 0.487 nan 8.230 nan 0.000 0.411 19 F N 1.334 121.292 119.950 0.012 0.000 2.445 19 F HA 0.255 4.802 4.527 0.033 0.000 0.359 19 F C 1.076 176.847 175.800 -0.049 0.000 1.101 19 F CA -0.307 57.639 58.000 -0.089 0.000 1.177 19 F CB 0.987 39.920 39.000 -0.112 0.000 1.110 19 F HN 0.340 nan 8.300 nan 0.000 0.522 20 K N 4.820 125.298 120.400 0.131 0.000 2.350 20 K HA 0.147 4.486 4.320 0.031 0.000 0.279 20 K C -0.613 176.018 176.600 0.052 0.000 1.027 20 K CA -0.374 55.971 56.287 0.096 0.000 0.969 20 K CB 0.587 33.134 32.500 0.078 0.000 0.954 20 K HN 0.587 nan 8.250 nan 0.000 0.474 21 K N 1.979 122.411 120.400 0.054 0.000 2.183 21 K HA 0.213 4.552 4.320 0.031 0.000 0.274 21 K C -0.636 175.965 176.600 0.002 0.000 1.009 21 K CA -0.513 55.786 56.287 0.019 0.000 0.888 21 K CB 1.788 34.308 32.500 0.033 0.000 1.078 21 K HN 0.415 nan 8.250 nan 0.000 0.459 22 S N 0.621 116.305 115.700 -0.027 0.000 2.588 22 S HA 0.122 4.611 4.470 0.031 0.000 0.275 22 S C -0.198 174.380 174.600 -0.037 0.000 1.130 22 S CA -0.787 57.395 58.200 -0.030 0.000 0.855 22 S CB 1.069 64.241 63.200 -0.046 0.000 1.116 22 S HN 0.805 nan 8.310 nan 0.000 0.472 23 D N 1.260 121.644 120.400 -0.027 0.000 2.348 23 D HA 0.073 4.732 4.640 0.031 0.000 0.211 23 D C 0.314 176.595 176.300 -0.032 0.000 0.998 23 D CA 0.260 54.245 54.000 -0.025 0.000 0.873 23 D CB 0.296 41.088 40.800 -0.014 0.000 0.925 23 D HN 0.178 nan 8.370 nan 0.000 0.524 24 K N 1.187 121.563 120.400 -0.041 0.000 2.318 24 K HA 0.414 4.753 4.320 0.031 0.000 0.249 24 K C -2.921 173.616 176.600 -0.104 0.000 0.942 24 K CA -2.179 54.081 56.287 -0.046 0.000 0.808 24 K CB 2.172 34.663 32.500 -0.016 0.000 1.189 24 K HN -0.245 nan 8.250 nan 0.000 0.428 25 P HA 0.076 nan 4.420 nan 0.000 0.264 25 P C -0.785 176.201 177.300 -0.523 0.000 1.183 25 P CA 0.211 63.108 63.100 -0.338 0.000 0.763 25 P CB 0.395 31.904 31.700 -0.319 0.000 0.807 26 L N 3.847 124.723 121.223 -0.579 0.000 2.334 26 L HA 0.490 4.849 4.340 0.031 0.000 0.276 26 L C -0.366 176.122 176.870 -0.638 0.000 1.014 26 L CA -0.753 53.813 54.840 -0.456 0.000 0.815 26 L CB 0.932 42.856 42.059 -0.226 0.000 1.268 26 L HN 0.389 nan 8.230 nan 0.000 0.428 27 Y N 0.246 120.537 120.300 -0.015 0.000 2.562 27 Y HA 0.651 5.220 4.550 0.031 0.000 0.343 27 Y C 0.998 176.912 175.900 0.023 0.000 1.025 27 Y CA -0.035 58.061 58.100 -0.006 0.000 1.082 27 Y CB 1.779 40.237 38.460 -0.005 0.000 1.264 27 Y HN 0.793 nan 8.280 nan 0.000 0.478 28 G N 1.667 110.596 108.800 0.215 0.000 2.614 28 G HA2 -0.416 3.563 3.960 0.031 0.000 0.303 28 G HA3 -0.416 3.563 3.960 0.031 0.000 0.303 28 G C 0.804 175.852 174.900 0.247 0.000 1.270 28 G CA 0.794 46.005 45.100 0.185 0.000 0.988 28 G HN 0.729 nan 8.290 nan 0.000 0.551 29 N N 1.491 120.315 118.700 0.207 0.000 2.443 29 N HA -0.035 4.724 4.740 0.031 0.000 0.184 29 N C 1.494 177.193 175.510 0.316 0.000 1.037 29 N CA 1.275 54.504 53.050 0.297 0.000 0.896 29 N CB -0.266 38.282 38.487 0.102 0.000 0.959 29 N HN 0.522 nan 8.380 nan 0.000 0.442 30 D N 0.576 121.086 120.400 0.184 0.000 2.348 30 D HA -0.022 4.637 4.640 0.031 0.000 0.216 30 D C 1.358 177.698 176.300 0.067 0.000 0.970 30 D CA 0.343 54.419 54.000 0.126 0.000 0.889 30 D CB 0.140 40.990 40.800 0.084 0.000 0.912 30 D HN 0.328 nan 8.370 nan 0.000 0.524 31 R N -0.605 119.889 120.500 -0.011 0.000 2.307 31 R HA 0.055 4.414 4.340 0.031 0.000 0.199 31 R C 0.095 176.202 176.300 -0.323 0.000 1.000 31 R CA 0.314 56.262 56.100 -0.252 0.000 1.023 31 R CB 0.186 30.202 30.300 -0.473 0.000 0.908 31 R HN 0.042 nan 8.270 nan 0.000 0.473 32 F N 0.517 120.542 119.950 0.124 0.000 2.538 32 F HA 0.338 4.884 4.527 0.032 0.000 0.325 32 F C 0.234 176.062 175.800 0.046 0.000 1.066 32 F CA -1.202 56.845 58.000 0.078 0.000 0.946 32 F CB 1.553 40.573 39.000 0.033 0.000 1.199 32 F HN -0.069 nan 8.300 nan 0.000 0.473 33 E N 0.333 120.639 120.200 0.177 0.000 2.449 33 E HA 0.855 5.224 4.350 0.031 0.000 0.278 33 E C -0.698 175.748 176.600 -0.257 0.000 0.992 33 E CA -1.391 55.053 56.400 0.075 0.000 0.807 33 E CB 2.477 32.320 29.700 0.239 0.000 1.350 33 E HN 0.979 nan 8.360 nan 0.000 0.462 34 G N -0.318 108.005 108.800 -0.794 0.000 2.347 34 G HA2 -0.152 3.826 3.960 0.031 0.000 0.477 34 G HA3 -0.152 3.826 3.960 0.031 0.000 0.477 34 G C -0.519 173.479 174.900 -1.503 0.000 1.349 34 G CA -0.317 43.765 45.100 -1.697 0.000 1.000 34 G HN 0.671 nan 8.290 nan 0.000 0.605 35 Y N -0.091 119.269 120.300 -1.567 0.000 2.081 35 Y HA -0.197 4.368 4.550 0.024 0.000 0.280 35 Y C 3.061 178.781 175.900 -0.299 0.000 1.163 35 Y CA 3.274 60.961 58.100 -0.689 0.000 1.135 35 Y CB -0.405 37.950 38.460 -0.174 0.000 0.970 35 Y HN 0.584 nan 8.280 nan 0.000 0.498 36 C N 0.056 119.341 119.300 -0.025 0.000 2.432 36 C HA -0.120 4.359 4.460 0.031 0.000 0.280 36 C C 2.615 177.476 174.990 -0.215 0.000 1.353 36 C CA 0.477 59.433 59.018 -0.103 0.000 1.766 36 C CB -1.354 26.390 27.740 0.007 0.000 1.924 36 C HN 0.603 nan 8.230 nan 0.000 0.509 37 I N 1.079 121.523 120.570 -0.211 0.000 2.286 37 I HA -0.087 4.102 4.170 0.031 0.000 0.245 37 I C 2.070 178.126 176.117 -0.101 0.000 1.104 37 I CA 1.632 62.857 61.300 -0.125 0.000 1.397 37 I CB -1.459 36.507 38.000 -0.057 0.000 1.072 37 I HN 0.280 nan 8.210 nan 0.000 0.417 38 D N 0.765 121.086 120.400 -0.132 0.000 2.144 38 D HA -0.133 4.526 4.640 0.031 0.000 0.200 38 D C 2.169 178.368 176.300 -0.168 0.000 0.978 38 D CA 0.764 54.724 54.000 -0.066 0.000 0.833 38 D CB -0.188 40.637 40.800 0.041 0.000 0.961 38 D HN 0.168 nan 8.370 nan 0.000 0.470 39 L N 0.631 121.662 121.223 -0.320 0.000 1.994 39 L HA -0.112 4.247 4.340 0.031 0.000 0.208 39 L C 2.071 178.790 176.870 -0.250 0.000 1.071 39 L CA 1.404 56.031 54.840 -0.356 0.000 0.745 39 L CB -0.852 40.879 42.059 -0.546 0.000 0.892 39 L HN 0.031 nan 8.230 nan 0.000 0.431 40 L N -0.064 121.007 121.223 -0.253 0.000 2.079 40 L HA -0.215 4.143 4.340 0.031 0.000 0.210 40 L C 2.719 179.410 176.870 -0.298 0.000 1.081 40 L CA 2.049 56.718 54.840 -0.284 0.000 0.752 40 L CB -0.859 40.998 42.059 -0.337 0.000 0.896 40 L HN 0.420 nan 8.230 nan 0.000 0.433 41 R N -0.797 119.617 120.500 -0.144 0.000 2.081 41 R HA -0.149 4.210 4.340 0.031 0.000 0.235 41 R C 2.073 178.318 176.300 -0.091 0.000 1.131 41 R CA 1.471 57.555 56.100 -0.027 0.000 0.960 41 R CB -0.120 30.213 30.300 0.055 0.000 0.856 41 R HN 0.399 nan 8.270 nan 0.000 0.436 42 E N 0.827 120.967 120.200 -0.100 0.000 2.110 42 E HA -0.171 4.197 4.350 0.031 0.000 0.193 42 E C 2.107 178.634 176.600 -0.122 0.000 0.988 42 E CA 0.891 57.237 56.400 -0.090 0.000 0.804 42 E CB -0.190 29.466 29.700 -0.073 0.000 0.745 42 E HN 0.424 nan 8.360 nan 0.000 0.458 43 L N 1.222 122.357 121.223 -0.147 0.000 2.046 43 L HA -0.193 4.166 4.340 0.031 0.000 0.208 43 L C 2.653 179.318 176.870 -0.341 0.000 1.077 43 L CA 1.608 56.378 54.840 -0.117 0.000 0.747 43 L CB -0.682 41.371 42.059 -0.011 0.000 0.896 43 L HN 0.162 nan 8.230 nan 0.000 0.432 44 S N -0.955 114.352 115.700 -0.655 0.000 2.383 44 S HA -0.176 4.313 4.470 0.031 0.000 0.227 44 S C 1.998 176.261 174.600 -0.562 0.000 1.026 44 S CA 1.482 58.951 58.200 -1.218 0.000 0.981 44 S CB -0.846 61.910 63.200 -0.741 0.000 0.818 44 S HN 0.582 nan 8.310 nan 0.000 0.472 45 T N 0.051 114.442 114.554 -0.270 0.000 2.978 45 T HA 0.252 4.621 4.350 0.031 0.000 0.262 45 T C 1.840 176.481 174.700 -0.098 0.000 1.063 45 T CA 0.642 62.659 62.100 -0.138 0.000 1.140 45 T CB -0.646 68.177 68.868 -0.074 0.000 0.886 45 T HN 0.423 nan 8.240 nan 0.000 0.470 46 I N 0.611 121.123 120.570 -0.096 0.000 2.353 46 I HA 0.056 4.244 4.170 0.031 0.000 0.248 46 I C 2.119 178.226 176.117 -0.017 0.000 1.119 46 I CA 1.139 62.415 61.300 -0.040 0.000 1.417 46 I CB -0.130 37.859 38.000 -0.019 0.000 1.078 46 I HN 0.210 nan 8.210 nan 0.000 0.421 47 L N -0.068 121.137 121.223 -0.031 0.000 2.554 47 L HA 0.286 4.645 4.340 0.031 0.000 0.225 47 L C 1.248 178.169 176.870 0.084 0.000 1.104 47 L CA 0.368 55.252 54.840 0.074 0.000 0.866 47 L CB -0.065 42.144 42.059 0.250 0.000 1.047 47 L HN 0.416 nan 8.230 nan 0.000 0.468 48 G N 1.466 110.246 108.800 -0.033 0.000 2.212 48 G HA2 -0.298 3.681 3.960 0.031 0.000 0.255 48 G HA3 -0.298 3.681 3.960 0.031 0.000 0.255 48 G C -0.137 174.837 174.900 0.123 0.000 1.062 48 G CA 0.293 45.403 45.100 0.015 0.000 0.815 48 G HN 0.328 nan 8.290 nan 0.000 0.497 49 F N -0.458 119.562 119.950 0.116 0.000 2.579 49 F HA 0.920 5.464 4.527 0.029 0.000 0.324 49 F C 0.228 176.138 175.800 0.183 0.000 1.058 49 F CA -1.146 56.940 58.000 0.143 0.000 0.944 49 F CB 1.088 40.191 39.000 0.173 0.000 1.245 49 F HN 0.374 nan 8.300 nan 0.000 0.477 50 T N -0.060 114.781 114.554 0.478 0.000 2.925 50 T HA 0.772 5.141 4.350 0.031 0.000 0.285 50 T C -1.177 173.810 174.700 0.479 0.000 1.021 50 T CA -0.504 61.782 62.100 0.310 0.000 1.042 50 T CB 1.609 70.546 68.868 0.115 0.000 1.037 50 T HN 1.046 nan 8.240 nan 0.000 0.481 51 Y N -1.688 118.733 120.300 0.203 0.000 2.670 51 Y HA 0.767 5.338 4.550 0.034 0.000 0.334 51 Y C -1.092 174.852 175.900 0.073 0.000 1.185 51 Y CA -1.303 56.885 58.100 0.147 0.000 1.053 51 Y CB 1.538 40.145 38.460 0.245 0.000 1.298 51 Y HN 0.834 nan 8.280 nan 0.000 0.459 52 E N 2.127 122.418 120.200 0.152 0.000 2.241 52 E HA 0.478 4.847 4.350 0.031 0.000 0.263 52 E C -1.531 175.133 176.600 0.106 0.000 0.882 52 E CA -0.772 55.667 56.400 0.065 0.000 0.769 52 E CB 1.563 31.284 29.700 0.035 0.000 1.185 52 E HN 0.747 nan 8.360 nan 0.000 0.415 53 I N 4.118 124.733 120.570 0.074 0.000 2.529 53 I HA 0.278 4.467 4.170 0.031 0.000 0.284 53 I C 0.458 176.496 176.117 -0.133 0.000 1.082 53 I CA 0.062 61.298 61.300 -0.107 0.000 1.406 53 I CB 0.709 38.473 38.000 -0.393 0.000 1.405 53 I HN 0.372 nan 8.210 nan 0.000 0.548 54 R N 5.688 126.095 120.500 -0.156 0.000 2.771 54 R HA 0.620 4.979 4.340 0.031 0.000 0.274 54 R C -1.432 174.802 176.300 -0.110 0.000 0.987 54 R CA -1.021 55.038 56.100 -0.067 0.000 0.908 54 R CB 2.232 32.517 30.300 -0.025 0.000 1.213 54 R HN 0.473 nan 8.270 nan 0.000 0.468 55 L N 2.124 123.337 121.223 -0.017 0.000 2.276 55 L HA 0.290 4.648 4.340 0.031 0.000 0.286 55 L C 0.436 177.284 176.870 -0.037 0.000 1.061 55 L CA -0.790 54.032 54.840 -0.030 0.000 0.807 55 L CB 1.662 43.767 42.059 0.076 0.000 1.177 55 L HN 0.363 nan 8.230 nan 0.000 0.429 56 V N 3.946 123.808 119.914 -0.087 0.000 2.644 56 V HA -0.156 3.983 4.120 0.031 0.000 0.303 56 V C 1.457 177.531 176.094 -0.034 0.000 1.058 56 V CA 0.482 62.735 62.300 -0.078 0.000 1.228 56 V CB 0.879 32.626 31.823 -0.127 0.000 0.861 56 V HN 0.966 nan 8.190 nan 0.000 0.484 57 E N 4.484 124.675 120.200 -0.016 0.000 2.097 57 E HA -0.213 4.156 4.350 0.031 0.000 0.196 57 E C 1.490 178.097 176.600 0.012 0.000 1.000 57 E CA 2.185 58.589 56.400 0.006 0.000 0.804 57 E CB -0.116 29.589 29.700 0.008 0.000 0.740 57 E HN 1.035 nan 8.360 nan 0.000 0.454 58 D N -1.399 119.006 120.400 0.008 0.000 2.340 58 D HA 0.076 4.735 4.640 0.031 0.000 0.220 58 D C 1.051 177.364 176.300 0.022 0.000 1.039 58 D CA 0.706 54.718 54.000 0.019 0.000 0.866 58 D CB -0.333 40.483 40.800 0.026 0.000 0.913 58 D HN 0.282 nan 8.370 nan 0.000 0.523 59 G N 0.543 109.345 108.800 0.004 0.000 2.283 59 G HA2 -0.279 3.700 3.960 0.031 0.000 0.280 59 G HA3 -0.279 3.700 3.960 0.031 0.000 0.280 59 G C 0.012 174.924 174.900 0.021 0.000 1.029 59 G CA 0.368 45.469 45.100 0.002 0.000 0.840 59 G HN 0.395 nan 8.290 nan 0.000 0.505 60 K N -1.689 118.717 120.400 0.011 0.000 2.340 60 K HA 0.565 4.904 4.320 0.031 0.000 0.244 60 K C 0.437 177.056 176.600 0.033 0.000 0.973 60 K CA -1.000 55.340 56.287 0.087 0.000 0.828 60 K CB 1.269 33.832 32.500 0.104 0.000 1.226 60 K HN 0.002 nan 8.250 nan 0.000 0.437 61 Y N 0.196 120.527 120.300 0.052 0.000 2.230 61 Y HA 0.153 4.721 4.550 0.030 0.000 0.294 61 Y C 1.144 177.105 175.900 0.102 0.000 1.120 61 Y CA 1.023 59.156 58.100 0.055 0.000 1.129 61 Y CB 0.533 39.024 38.460 0.052 0.000 1.040 61 Y HN 0.836 nan 8.280 nan 0.000 0.519 62 G N -0.544 108.444 108.800 0.314 0.000 1.956 62 G HA2 0.493 4.472 3.960 0.031 0.000 0.189 62 G HA3 0.493 4.472 3.960 0.031 0.000 0.189 62 G C -1.610 173.540 174.900 0.416 0.000 1.568 62 G CA -0.395 44.922 45.100 0.361 0.000 1.002 62 G HN 0.407 nan 8.290 nan 0.000 0.653 63 A N 1.982 124.943 122.820 0.236 0.000 2.556 63 A HA 0.925 5.264 4.320 0.031 0.000 0.294 63 A C -0.393 176.857 177.584 -0.557 0.000 1.091 63 A CA -0.677 51.292 52.037 -0.114 0.000 0.704 63 A CB 2.055 21.024 19.000 -0.051 0.000 1.300 63 A HN 0.997 nan 8.150 nan 0.000 0.406 64 Q N 0.973 120.159 119.800 -1.024 0.000 2.271 64 Q HA 0.271 4.630 4.340 0.031 0.000 0.258 64 Q C -0.904 174.810 176.000 -0.476 0.000 0.936 64 Q CA -0.610 54.532 55.803 -1.101 0.000 0.909 64 Q CB 1.078 28.953 28.738 -1.439 0.000 1.253 64 Q HN 0.750 nan 8.270 nan 0.000 0.440 65 D N 2.989 123.201 120.400 -0.313 0.000 2.417 65 D HA -0.070 4.589 4.640 0.031 0.000 0.250 65 D C 0.051 176.275 176.300 -0.127 0.000 1.166 65 D CA 0.193 54.099 54.000 -0.156 0.000 0.881 65 D CB 1.010 41.755 40.800 -0.092 0.000 1.164 65 D HN 0.637 nan 8.370 nan 0.000 0.467 66 D N 3.044 123.398 120.400 -0.076 0.000 2.149 66 D HA -0.134 4.525 4.640 0.031 0.000 0.198 66 D C 1.889 178.174 176.300 -0.026 0.000 0.990 66 D CA 0.941 54.916 54.000 -0.041 0.000 0.839 66 D CB 0.385 41.188 40.800 0.006 0.000 0.948 66 D HN 0.258 nan 8.370 nan 0.000 0.460 67 V N 1.847 121.748 119.914 -0.021 0.000 2.283 67 V HA -0.178 3.961 4.120 0.031 0.000 0.239 67 V C 1.676 177.762 176.094 -0.014 0.000 1.035 67 V CA 1.891 64.184 62.300 -0.011 0.000 1.018 67 V CB -0.512 31.308 31.823 -0.005 0.000 0.658 67 V HN 0.212 nan 8.190 nan 0.000 0.459 68 N N 0.485 119.173 118.700 -0.019 0.000 2.336 68 N HA 0.191 4.950 4.740 0.031 0.000 0.189 68 N C 1.292 176.791 175.510 -0.019 0.000 1.113 68 N CA 0.817 53.860 53.050 -0.012 0.000 0.858 68 N CB 0.302 38.786 38.487 -0.004 0.000 0.970 68 N HN 0.481 nan 8.380 nan 0.000 0.471 69 G N -0.642 108.127 108.800 -0.051 0.000 2.180 69 G HA2 -0.327 3.652 3.960 0.031 0.000 0.263 69 G HA3 -0.327 3.652 3.960 0.031 0.000 0.263 69 G C -0.350 174.501 174.900 -0.082 0.000 0.989 69 G CA 0.280 45.334 45.100 -0.078 0.000 0.692 69 G HN 0.406 nan 8.290 nan 0.000 0.526 70 Q N -1.016 118.748 119.800 -0.059 0.000 2.327 70 Q HA 0.420 4.779 4.340 0.031 0.000 0.254 70 Q C 0.153 176.124 176.000 -0.049 0.000 0.952 70 Q CA -0.208 55.598 55.803 0.005 0.000 0.884 70 Q CB 0.752 29.505 28.738 0.026 0.000 1.224 70 Q HN 0.449 nan 8.270 nan 0.000 0.422 71 W N 2.378 123.679 121.300 0.002 0.000 2.375 71 W HA 0.188 4.867 4.660 0.032 0.000 0.336 71 W C 0.724 177.244 176.519 0.002 0.000 1.160 71 W CA -0.038 57.309 57.345 0.002 0.000 1.266 71 W CB 0.730 30.183 29.460 -0.011 0.000 1.195 71 W HN 0.667 nan 8.180 nan 0.000 0.599 72 N N 0.520 119.381 118.700 0.268 0.000 3.167 72 N HA 0.771 5.530 4.740 0.031 0.000 0.323 72 N C 0.400 176.009 175.510 0.165 0.000 1.478 72 N CA -0.071 53.076 53.050 0.161 0.000 0.753 72 N CB 0.133 38.677 38.487 0.095 0.000 1.721 72 N HN 0.729 nan 8.380 nan 0.000 0.618 73 G N -0.359 108.498 108.800 0.095 0.000 2.575 73 G HA2 -0.320 3.659 3.960 0.031 0.000 0.267 73 G HA3 -0.320 3.659 3.960 0.031 0.000 0.267 73 G C 0.678 175.583 174.900 0.008 0.000 1.264 73 G CA 0.659 45.792 45.100 0.055 0.000 0.935 73 G HN 0.680 nan 8.290 nan 0.000 0.568 74 M N -0.547 119.031 119.600 -0.037 0.000 2.229 74 M HA -0.071 4.428 4.480 0.031 0.000 0.264 74 M C 2.778 179.028 176.300 -0.085 0.000 1.063 74 M CA 1.808 57.056 55.300 -0.086 0.000 1.114 74 M CB -0.477 32.043 32.600 -0.133 0.000 1.387 74 M HN 0.349 nan 8.290 nan 0.000 0.420 75 V N 0.241 120.135 119.914 -0.033 0.000 2.343 75 V HA -0.262 3.877 4.120 0.031 0.000 0.247 75 V C 2.454 178.463 176.094 -0.142 0.000 1.051 75 V CA 1.893 64.122 62.300 -0.118 0.000 1.036 75 V CB -0.733 31.056 31.823 -0.057 0.000 0.654 75 V HN 0.412 nan 8.190 nan 0.000 0.451 76 R N 0.622 121.115 120.500 -0.011 0.000 2.090 76 R HA -0.100 4.259 4.340 0.031 0.000 0.228 76 R C 2.100 178.359 176.300 -0.068 0.000 1.110 76 R CA 1.552 57.650 56.100 -0.004 0.000 0.973 76 R CB -0.505 29.851 30.300 0.093 0.000 0.869 76 R HN 0.611 nan 8.270 nan 0.000 0.440 77 E N -0.026 120.131 120.200 -0.073 0.000 2.153 77 E HA -0.161 4.208 4.350 0.031 0.000 0.194 77 E C 1.917 178.430 176.600 -0.146 0.000 0.988 77 E CA 1.291 57.639 56.400 -0.088 0.000 0.811 77 E CB -0.099 29.552 29.700 -0.081 0.000 0.746 77 E HN 0.332 nan 8.360 nan 0.000 0.466 78 L N 0.624 121.730 121.223 -0.195 0.000 2.044 78 L HA -0.150 4.209 4.340 0.031 0.000 0.205 78 L C 2.486 179.123 176.870 -0.389 0.000 1.075 78 L CA 0.795 55.471 54.840 -0.273 0.000 0.747 78 L CB -0.335 41.549 42.059 -0.291 0.000 0.903 78 L HN 0.136 nan 8.230 nan 0.000 0.435 79 I N 0.157 120.526 120.570 -0.335 0.000 2.151 79 I HA -0.322 3.867 4.170 0.031 0.000 0.243 79 I C 1.358 177.270 176.117 -0.340 0.000 1.080 79 I CA 1.387 62.479 61.300 -0.347 0.000 1.339 79 I CB -0.351 37.497 38.000 -0.252 0.000 1.039 79 I HN 0.300 nan 8.210 nan 0.000 0.409 80 D N -0.361 119.915 120.400 -0.206 0.000 2.319 80 D HA -0.027 4.632 4.640 0.031 0.000 0.230 80 D C 0.216 176.499 176.300 -0.028 0.000 1.094 80 D CA 0.301 54.248 54.000 -0.088 0.000 0.856 80 D CB -0.239 40.542 40.800 -0.031 0.000 0.915 80 D HN 0.324 nan 8.370 nan 0.000 0.517 81 H N -0.319 118.709 119.070 -0.071 0.000 2.713 81 H HA -0.157 4.417 4.556 0.031 0.000 0.311 81 H C 0.948 176.235 175.328 -0.068 0.000 1.175 81 H CA 0.704 56.707 56.048 -0.075 0.000 1.143 81 H CB -1.307 28.419 29.762 -0.060 0.000 1.434 81 H HN 0.366 nan 8.280 nan 0.000 0.418 82 K N -0.521 119.871 120.400 -0.014 0.000 2.356 82 K HA 0.399 4.738 4.320 0.031 0.000 0.195 82 K C 1.005 177.579 176.600 -0.042 0.000 1.037 82 K CA 0.878 57.154 56.287 -0.018 0.000 1.014 82 K CB 0.892 33.375 32.500 -0.028 0.000 0.815 82 K HN 0.307 nan 8.250 nan 0.000 0.507 83 A N 0.530 123.306 122.820 -0.072 0.000 2.539 83 A HA 0.303 4.641 4.320 0.031 0.000 0.296 83 A C -0.610 176.893 177.584 -0.135 0.000 1.073 83 A CA -0.750 51.225 52.037 -0.104 0.000 0.700 83 A CB 1.345 20.272 19.000 -0.121 0.000 1.296 83 A HN -0.064 nan 8.150 nan 0.000 0.405 84 D N -0.041 120.246 120.400 -0.189 0.000 2.277 84 D HA 0.196 4.854 4.640 0.031 0.000 0.209 84 D C 0.093 176.202 176.300 -0.317 0.000 0.970 84 D CA 1.275 55.105 54.000 -0.283 0.000 0.874 84 D CB 0.320 40.858 40.800 -0.436 0.000 0.982 84 D HN 0.441 nan 8.370 nan 0.000 0.504 85 L N -0.318 120.736 121.223 -0.282 0.000 2.415 85 L HA 0.619 4.978 4.340 0.031 0.000 0.256 85 L C -1.085 175.670 176.870 -0.191 0.000 1.010 85 L CA -1.079 53.613 54.840 -0.246 0.000 0.826 85 L CB 2.518 44.410 42.059 -0.278 0.000 1.405 85 L HN -0.265 nan 8.230 nan 0.000 0.410 86 A N 1.648 124.372 122.820 -0.160 0.000 2.332 86 A HA 0.768 5.107 4.320 0.031 0.000 0.300 86 A C -1.072 176.468 177.584 -0.073 0.000 1.153 86 A CA -0.454 51.503 52.037 -0.133 0.000 0.764 86 A CB 1.290 20.207 19.000 -0.138 0.000 1.174 86 A HN 0.345 nan 8.150 nan 0.000 0.467 87 V N 2.110 121.970 119.914 -0.091 0.000 2.325 87 V HA 0.784 4.922 4.120 0.031 0.000 0.280 87 V C 0.316 176.373 176.094 -0.060 0.000 1.016 87 V CA 0.489 62.756 62.300 -0.055 0.000 0.818 87 V CB 0.332 32.075 31.823 -0.133 0.000 1.019 87 V HN 1.480 nan 8.190 nan 0.000 0.434 88 A N 6.427 129.266 122.820 0.031 0.000 2.467 88 A HA 0.849 5.188 4.320 0.031 0.000 0.301 88 A C -3.005 174.549 177.584 -0.051 0.000 1.126 88 A CA -0.904 51.112 52.037 -0.036 0.000 0.632 88 A CB 1.402 20.317 19.000 -0.143 0.000 1.331 88 A HN 0.416 nan 8.150 nan 0.000 0.482 89 P HA 0.288 nan 4.420 nan 0.000 0.226 89 P C -0.801 176.029 177.300 -0.784 0.000 1.783 89 P CA 0.151 62.483 63.100 -1.281 0.000 0.980 89 P CB -0.425 30.197 31.700 -1.796 0.000 1.967 90 L N 1.565 122.673 121.223 -0.192 0.000 2.261 90 L HA 0.519 4.878 4.340 0.031 0.000 0.289 90 L C 0.175 177.174 176.870 0.215 0.000 1.059 90 L CA -0.751 54.188 54.840 0.165 0.000 0.816 90 L CB 0.528 42.763 42.059 0.292 0.000 1.191 90 L HN 0.126 nan 8.230 nan 0.000 0.431 91 A N 6.313 129.253 122.820 0.199 0.000 2.488 91 A HA 0.318 4.657 4.320 0.031 0.000 0.249 91 A C 0.169 177.648 177.584 -0.176 0.000 1.083 91 A CA -0.158 51.936 52.037 0.095 0.000 0.768 91 A CB -0.372 18.652 19.000 0.041 0.000 1.017 91 A HN 0.740 nan 8.150 nan 0.000 0.496 92 I N 3.374 123.682 120.570 -0.437 0.000 2.363 92 I HA 0.233 4.421 4.170 0.031 0.000 0.292 92 I C 0.766 176.596 176.117 -0.478 0.000 1.075 92 I CA 0.267 60.992 61.300 -0.959 0.000 1.333 92 I CB 0.398 37.928 38.000 -0.783 0.000 1.415 92 I HN 0.791 nan 8.210 nan 0.000 0.502 93 T N 1.700 116.042 114.554 -0.354 0.000 2.906 93 T HA 0.251 4.620 4.350 0.031 0.000 0.295 93 T C 0.632 175.352 174.700 0.033 0.000 1.075 93 T CA -0.659 61.399 62.100 -0.070 0.000 1.005 93 T CB 1.568 70.459 68.868 0.039 0.000 1.136 93 T HN 0.457 nan 8.240 nan 0.000 0.498 94 Y N 2.447 122.741 120.300 -0.010 0.000 2.128 94 Y HA -0.152 4.416 4.550 0.030 0.000 0.284 94 Y C 2.410 178.361 175.900 0.085 0.000 1.154 94 Y CA 2.633 60.748 58.100 0.024 0.000 1.149 94 Y CB -0.730 37.737 38.460 0.011 0.000 0.976 94 Y HN 0.552 nan 8.280 nan 0.000 0.505 95 V N -1.122 118.875 119.914 0.140 0.000 2.407 95 V HA -0.234 3.905 4.120 0.031 0.000 0.248 95 V C 2.244 178.469 176.094 0.217 0.000 1.055 95 V CA 2.109 64.513 62.300 0.173 0.000 1.049 95 V CB -0.842 31.154 31.823 0.288 0.000 0.662 95 V HN 0.300 nan 8.190 nan 0.000 0.455 96 R N 0.408 121.038 120.500 0.216 0.000 2.090 96 R HA -0.023 4.335 4.340 0.031 0.000 0.228 96 R C 2.388 178.720 176.300 0.052 0.000 1.110 96 R CA 1.533 57.707 56.100 0.122 0.000 0.973 96 R CB -0.359 30.157 30.300 0.360 0.000 0.869 96 R HN 0.628 nan 8.270 nan 0.000 0.440 97 E N 0.519 120.796 120.200 0.128 0.000 2.331 97 E HA -0.159 4.209 4.350 0.031 0.000 0.199 97 E C 1.458 177.994 176.600 -0.107 0.000 1.008 97 E CA 0.721 57.170 56.400 0.081 0.000 0.843 97 E CB 0.171 29.889 29.700 0.030 0.000 0.761 97 E HN 0.145 nan 8.360 nan 0.000 0.507 98 K N 0.137 120.423 120.400 -0.191 0.000 2.228 98 K HA -0.045 4.294 4.320 0.031 0.000 0.202 98 K C 2.034 178.515 176.600 -0.199 0.000 1.051 98 K CA 0.920 57.089 56.287 -0.195 0.000 0.960 98 K CB 0.309 32.707 32.500 -0.169 0.000 0.743 98 K HN 0.209 nan 8.250 nan 0.000 0.458 99 V N -1.589 118.132 119.914 -0.322 0.000 3.635 99 V HA 0.311 4.450 4.120 0.031 0.000 0.266 99 V C 0.990 176.842 176.094 -0.403 0.000 1.316 99 V CA -0.313 61.727 62.300 -0.434 0.000 1.060 99 V CB -0.466 30.850 31.823 -0.846 0.000 0.820 99 V HN 0.150 nan 8.190 nan 0.000 0.447 100 I N -3.182 117.165 120.570 -0.372 0.000 3.191 100 I HA 0.764 4.953 4.170 0.031 0.000 0.313 100 I C -1.641 174.290 176.117 -0.310 0.000 1.193 100 I CA -0.817 60.256 61.300 -0.379 0.000 0.968 100 I CB 2.249 39.936 38.000 -0.520 0.000 1.262 100 I HN -0.210 nan 8.210 nan 0.000 0.456 101 D N 1.462 121.672 120.400 -0.316 0.000 2.228 101 D HA 0.611 5.269 4.640 0.031 0.000 0.247 101 D C -1.358 174.761 176.300 -0.302 0.000 0.995 101 D CA 0.165 54.060 54.000 -0.175 0.000 0.903 101 D CB 2.112 42.862 40.800 -0.083 0.000 1.205 101 D HN 0.334 nan 8.370 nan 0.000 0.459 102 F N 0.097 120.032 119.950 -0.026 0.000 2.563 102 F HA 0.272 4.817 4.527 0.029 0.000 0.316 102 F C 1.015 176.827 175.800 0.021 0.000 1.076 102 F CA -0.843 57.156 58.000 -0.001 0.000 0.921 102 F CB 1.615 40.612 39.000 -0.005 0.000 1.209 102 F HN 0.143 nan 8.300 nan 0.000 0.462 103 S N 1.292 117.143 115.700 0.251 0.000 2.634 103 S HA 0.413 4.902 4.470 0.031 0.000 0.261 103 S C -0.164 174.538 174.600 0.170 0.000 1.271 103 S CA -1.002 57.307 58.200 0.181 0.000 0.985 103 S CB 0.637 63.952 63.200 0.191 0.000 0.968 103 S HN 0.556 nan 8.310 nan 0.000 0.568 104 K N 1.721 122.196 120.400 0.125 0.000 2.336 104 K HA 0.205 4.544 4.320 0.031 0.000 0.262 104 K C -2.228 174.424 176.600 0.087 0.000 0.992 104 K CA -1.322 55.015 56.287 0.083 0.000 0.927 104 K CB -0.151 32.391 32.500 0.071 0.000 0.956 104 K HN 0.541 nan 8.250 nan 0.000 0.495 105 P HA -0.052 nan 4.420 nan 0.000 0.268 105 P C -0.214 177.106 177.300 0.034 0.000 1.205 105 P CA 0.160 63.214 63.100 -0.077 0.000 0.771 105 P CB 0.258 31.862 31.700 -0.160 0.000 0.858 106 F N 0.466 120.502 119.950 0.144 0.000 2.749 106 F HA 0.518 5.057 4.527 0.019 0.000 0.300 106 F C 0.607 176.519 175.800 0.188 0.000 1.103 106 F CA -0.472 57.636 58.000 0.181 0.000 1.342 106 F CB 0.117 39.263 39.000 0.242 0.000 1.098 106 F HN 0.114 nan 8.300 nan 0.000 0.586 107 M N 1.401 120.968 119.600 -0.056 0.000 2.414 107 M HA 0.398 4.896 4.480 0.031 0.000 0.287 107 M C -1.433 174.708 176.300 -0.265 0.000 1.181 107 M CA -0.422 54.847 55.300 -0.052 0.000 0.933 107 M CB 2.235 34.884 32.600 0.081 0.000 1.732 107 M HN 0.143 nan 8.290 nan 0.000 0.486 108 T N 2.466 116.885 114.554 -0.224 0.000 2.918 108 T HA 0.903 5.272 4.350 0.031 0.000 0.286 108 T C -0.427 174.090 174.700 -0.305 0.000 1.026 108 T CA -0.677 61.263 62.100 -0.268 0.000 1.031 108 T CB 1.671 70.434 68.868 -0.174 0.000 1.046 108 T HN 0.818 nan 8.240 nan 0.000 0.479 109 L N -1.619 119.404 121.223 -0.334 0.000 2.995 109 L HA 1.001 5.360 4.340 0.031 0.000 0.281 109 L C -0.463 176.246 176.870 -0.268 0.000 1.010 109 L CA -1.236 53.425 54.840 -0.298 0.000 1.019 109 L CB 1.017 42.838 42.059 -0.396 0.000 1.601 109 L HN 1.095 nan 8.230 nan 0.000 0.360 110 G N -0.293 108.366 108.800 -0.236 0.000 2.646 110 G HA2 0.616 4.595 3.960 0.031 0.000 0.291 110 G HA3 0.616 4.595 3.960 0.031 0.000 0.291 110 G C -1.632 173.125 174.900 -0.238 0.000 1.445 110 G CA -0.877 44.075 45.100 -0.247 0.000 0.814 110 G HN 0.663 nan 8.290 nan 0.000 0.495 111 I N 0.945 121.324 120.570 -0.318 0.000 2.638 111 I HA 0.492 4.681 4.170 0.031 0.000 0.286 111 I C 0.816 176.800 176.117 -0.223 0.000 1.088 111 I CA 0.353 61.475 61.300 -0.296 0.000 1.397 111 I CB 1.546 39.267 38.000 -0.465 0.000 1.414 111 I HN 0.476 nan 8.210 nan 0.000 0.566 112 S N 5.003 120.613 115.700 -0.150 0.000 2.790 112 S HA 0.660 5.149 4.470 0.031 0.000 0.292 112 S C -1.134 173.417 174.600 -0.082 0.000 1.197 112 S CA -0.647 57.493 58.200 -0.100 0.000 0.851 112 S CB 1.118 64.281 63.200 -0.062 0.000 1.217 112 S HN 0.375 nan 8.310 nan 0.000 0.526 113 I N 2.248 122.788 120.570 -0.050 0.000 2.433 113 I HA 0.500 4.689 4.170 0.031 0.000 0.292 113 I C -1.064 175.080 176.117 0.045 0.000 1.001 113 I CA -0.705 60.571 61.300 -0.040 0.000 1.119 113 I CB 1.747 39.700 38.000 -0.078 0.000 1.289 113 I HN 0.406 nan 8.210 nan 0.000 0.438 114 L N 7.886 129.175 121.223 0.110 0.000 2.296 114 L HA 0.578 4.936 4.340 0.031 0.000 0.286 114 L C -1.368 175.683 176.870 0.300 0.000 1.023 114 L CA -0.007 54.958 54.840 0.208 0.000 0.812 114 L CB 0.897 43.129 42.059 0.289 0.000 1.223 114 L HN 0.493 nan 8.230 nan 0.000 0.421 115 Y N 3.700 124.053 120.300 0.088 0.000 2.705 115 Y HA 0.566 5.135 4.550 0.031 0.000 0.332 115 Y C -0.809 175.134 175.900 0.072 0.000 1.221 115 Y CA -1.338 56.808 58.100 0.077 0.000 1.059 115 Y CB 1.330 39.814 38.460 0.040 0.000 1.298 115 Y HN 0.760 nan 8.280 nan 0.000 0.459 116 R N 2.203 122.439 120.500 -0.439 0.000 2.637 116 R HA 0.493 4.852 4.340 0.031 0.000 0.269 116 R C -0.810 175.357 176.300 -0.221 0.000 1.089 116 R CA -0.808 55.101 56.100 -0.317 0.000 1.177 116 R CB 0.933 30.990 30.300 -0.404 0.000 1.091 116 R HN 0.529 nan 8.270 nan 0.000 0.540 117 K N -0.396 119.945 120.400 -0.099 0.000 2.155 117 K HA 0.276 4.615 4.320 0.031 0.000 0.237 117 K C 0.589 177.162 176.600 -0.046 0.000 1.040 117 K CA 0.172 56.439 56.287 -0.033 0.000 0.912 117 K CB 0.572 33.066 32.500 -0.010 0.000 1.137 117 K HN 0.889 nan 8.250 nan 0.000 0.498 118 G N 0.377 109.175 108.800 -0.004 0.000 2.143 118 G HA2 -0.254 3.725 3.960 0.031 0.000 0.249 118 G HA3 -0.254 3.725 3.960 0.031 0.000 0.249 118 G C 0.084 174.997 174.900 0.022 0.000 0.981 118 G CA 0.695 45.796 45.100 0.001 0.000 0.665 118 G HN 0.731 nan 8.290 nan 0.000 0.528 119 T N -2.991 111.598 114.554 0.058 0.000 2.926 119 T HA 0.789 5.157 4.350 0.031 0.000 0.289 119 T C -0.955 173.806 174.700 0.101 0.000 1.054 119 T CA -0.559 61.603 62.100 0.103 0.000 1.015 119 T CB 2.633 71.631 68.868 0.217 0.000 1.167 119 T HN 0.015 nan 8.240 nan 0.000 0.526 120 P HA 0.250 nan 4.420 nan 0.000 0.245 120 P C 0.260 177.590 177.300 0.049 0.000 1.206 120 P CA -0.194 62.939 63.100 0.056 0.000 0.781 120 P CB 0.045 31.769 31.700 0.040 0.000 0.994 121 I N 2.111 122.725 120.570 0.073 0.000 2.752 121 I HA -0.072 4.117 4.170 0.031 0.000 0.286 121 I C 0.975 177.094 176.117 0.004 0.000 1.180 121 I CA 1.021 62.322 61.300 0.002 0.000 1.404 121 I CB -0.172 37.777 38.000 -0.085 0.000 1.389 121 I HN -0.060 nan 8.210 nan 0.000 0.549 122 D N 3.118 123.504 120.400 -0.023 0.000 2.520 122 D HA 0.112 4.771 4.640 0.031 0.000 0.223 122 D C 0.158 176.442 176.300 -0.028 0.000 1.186 122 D CA 0.317 54.310 54.000 -0.012 0.000 0.821 122 D CB 0.772 41.571 40.800 -0.002 0.000 1.072 122 D HN 0.657 nan 8.370 nan 0.000 0.518 123 S N -1.966 113.700 115.700 -0.057 0.000 2.636 123 S HA 0.585 5.074 4.470 0.031 0.000 0.266 123 S C 0.874 175.424 174.600 -0.083 0.000 1.147 123 S CA -0.163 58.007 58.200 -0.050 0.000 0.815 123 S CB 0.827 64.011 63.200 -0.026 0.000 1.119 123 S HN -0.132 nan 8.310 nan 0.000 0.470 124 A N 0.825 123.624 122.820 -0.036 0.000 1.933 124 A HA -0.017 4.322 4.320 0.031 0.000 0.218 124 A C 1.634 179.177 177.584 -0.069 0.000 1.175 124 A CA 1.920 53.935 52.037 -0.038 0.000 0.628 124 A CB -1.196 17.913 19.000 0.181 0.000 0.814 124 A HN 0.834 nan 8.150 nan 0.000 0.444 125 D N 0.398 120.779 120.400 -0.032 0.000 2.123 125 D HA -0.148 4.511 4.640 0.031 0.000 0.196 125 D C 1.170 177.422 176.300 -0.080 0.000 0.992 125 D CA 1.484 55.454 54.000 -0.049 0.000 0.833 125 D CB -0.383 40.393 40.800 -0.040 0.000 0.954 125 D HN 0.383 nan 8.370 nan 0.000 0.455 126 D N 0.484 120.829 120.400 -0.091 0.000 2.149 126 D HA -0.099 4.560 4.640 0.031 0.000 0.198 126 D C 2.382 178.595 176.300 -0.145 0.000 0.990 126 D CA 0.432 54.373 54.000 -0.099 0.000 0.839 126 D CB -0.243 40.500 40.800 -0.095 0.000 0.948 126 D HN 0.270 nan 8.370 nan 0.000 0.460 127 L N 0.457 121.538 121.223 -0.236 0.000 2.044 127 L HA -0.038 4.321 4.340 0.031 0.000 0.205 127 L C 2.554 179.238 176.870 -0.308 0.000 1.075 127 L CA 0.917 55.544 54.840 -0.354 0.000 0.747 127 L CB -0.421 41.238 42.059 -0.666 0.000 0.903 127 L HN -0.046 nan 8.230 nan 0.000 0.435 128 A N 1.234 123.887 122.820 -0.278 0.000 1.978 128 A HA -0.218 4.121 4.320 0.031 0.000 0.220 128 A C 2.090 179.654 177.584 -0.032 0.000 1.170 128 A CA 1.864 53.828 52.037 -0.122 0.000 0.636 128 A CB -0.489 18.485 19.000 -0.044 0.000 0.810 128 A HN 0.547 nan 8.150 nan 0.000 0.448 129 K N -0.437 119.936 120.400 -0.045 0.000 2.476 129 K HA 0.115 4.453 4.320 0.031 0.000 0.196 129 K C 0.034 176.631 176.600 -0.006 0.000 1.025 129 K CA 0.280 56.558 56.287 -0.015 0.000 1.138 129 K CB -0.113 32.376 32.500 -0.020 0.000 0.860 129 K HN 0.630 nan 8.250 nan 0.000 0.515 130 Q N -1.567 118.224 119.800 -0.014 0.000 2.626 130 Q HA 0.392 4.751 4.340 0.031 0.000 0.300 130 Q C -0.265 175.737 176.000 0.002 0.000 0.988 130 Q CA -0.963 54.841 55.803 0.002 0.000 0.761 130 Q CB 1.414 30.147 28.738 -0.008 0.000 1.494 130 Q HN -0.066 nan 8.270 nan 0.000 0.439 131 T N -1.420 113.160 114.554 0.043 0.000 2.993 131 T HA 0.096 4.465 4.350 0.031 0.000 0.260 131 T C 0.976 175.747 174.700 0.119 0.000 0.939 131 T CA 0.316 62.480 62.100 0.106 0.000 0.886 131 T CB 0.169 69.159 68.868 0.204 0.000 1.209 131 T HN 0.560 nan 8.240 nan 0.000 0.518 132 K N 2.573 123.022 120.400 0.082 0.000 2.020 132 K HA 0.019 4.358 4.320 0.031 0.000 0.212 132 K C 0.459 177.124 176.600 0.109 0.000 1.050 132 K CA 1.260 57.601 56.287 0.089 0.000 0.929 132 K CB -0.756 31.786 32.500 0.071 0.000 0.714 132 K HN 0.375 nan 8.250 nan 0.000 0.443 133 I N 2.590 123.213 120.570 0.088 0.000 2.337 133 I HA 0.067 4.256 4.170 0.031 0.000 0.291 133 I C 0.124 176.299 176.117 0.097 0.000 1.046 133 I CA -0.274 61.093 61.300 0.113 0.000 1.324 133 I CB 0.941 38.978 38.000 0.062 0.000 1.409 133 I HN 0.218 nan 8.210 nan 0.000 0.494 134 E N 6.267 126.577 120.200 0.184 0.000 2.349 134 E HA 0.390 4.759 4.350 0.031 0.000 0.262 134 E C -1.354 175.279 176.600 0.055 0.000 1.088 134 E CA -0.376 56.140 56.400 0.195 0.000 0.899 134 E CB 1.344 31.273 29.700 0.381 0.000 1.044 134 E HN 0.494 nan 8.360 nan 0.000 0.420 135 Y N -1.771 118.518 120.300 -0.019 0.000 2.597 135 Y HA 0.758 5.327 4.550 0.032 0.000 0.340 135 Y C -0.192 175.683 175.900 -0.041 0.000 1.097 135 Y CA -0.920 56.956 58.100 -0.373 0.000 1.037 135 Y CB 1.443 39.663 38.460 -0.399 0.000 1.305 135 Y HN 0.602 nan 8.280 nan 0.000 0.463 136 G N -0.037 108.825 108.800 0.103 0.000 2.570 136 G HA2 0.831 4.809 3.960 0.031 0.000 0.310 136 G HA3 0.831 4.809 3.960 0.031 0.000 0.310 136 G C -1.901 173.171 174.900 0.288 0.000 1.266 136 G CA -0.365 44.914 45.100 0.298 0.000 0.825 136 G HN 1.480 nan 8.290 nan 0.000 0.483 137 A N -1.672 121.354 122.820 0.344 0.000 2.529 137 A HA 0.769 5.108 4.320 0.031 0.000 0.296 137 A C -0.983 176.852 177.584 0.418 0.000 1.205 137 A CA -0.365 51.806 52.037 0.223 0.000 0.671 137 A CB 0.794 19.796 19.000 0.004 0.000 1.301 137 A HN 1.569 nan 8.150 nan 0.000 0.450 138 V N 1.938 122.049 119.914 0.328 0.000 2.529 138 V HA 0.119 4.258 4.120 0.031 0.000 0.292 138 V C 0.870 177.083 176.094 0.199 0.000 1.028 138 V CA 0.241 62.715 62.300 0.289 0.000 1.074 138 V CB 0.641 32.592 31.823 0.213 0.000 0.958 138 V HN 0.869 nan 8.190 nan 0.000 0.481 139 E N 4.682 124.994 120.200 0.187 0.000 2.480 139 E HA -0.072 4.297 4.350 0.031 0.000 0.258 139 E C 0.251 176.930 176.600 0.131 0.000 0.984 139 E CA 0.092 56.589 56.400 0.162 0.000 0.930 139 E CB 0.104 29.885 29.700 0.135 0.000 0.936 139 E HN 0.778 nan 8.360 nan 0.000 0.466 140 D N 1.748 122.223 120.400 0.126 0.000 3.079 140 D HA -0.159 4.500 4.640 0.031 0.000 0.214 140 D C 0.234 176.578 176.300 0.073 0.000 1.145 140 D CA 1.281 55.330 54.000 0.082 0.000 0.958 140 D CB -1.491 39.348 40.800 0.066 0.000 1.117 140 D HN 0.574 nan 8.370 nan 0.000 0.416 141 G N -0.631 108.215 108.800 0.077 0.000 2.621 141 G HA2 0.478 4.456 3.960 0.031 0.000 0.271 141 G HA3 0.478 4.456 3.960 0.031 0.000 0.271 141 G C 1.341 176.263 174.900 0.036 0.000 1.236 141 G CA 0.230 45.353 45.100 0.038 0.000 0.958 141 G HN 0.224 nan 8.290 nan 0.000 0.512 142 A N -0.966 121.859 122.820 0.008 0.000 1.972 142 A HA -0.029 4.310 4.320 0.031 0.000 0.219 142 A C 2.450 180.061 177.584 0.044 0.000 1.169 142 A CA 2.475 54.529 52.037 0.028 0.000 0.635 142 A CB -0.879 18.123 19.000 0.004 0.000 0.810 142 A HN 0.576 nan 8.150 nan 0.000 0.446 143 T N -0.399 114.172 114.554 0.028 0.000 2.701 143 T HA -0.152 4.216 4.350 0.031 0.000 0.263 143 T C 1.974 176.835 174.700 0.268 0.000 1.040 143 T CA 1.530 63.682 62.100 0.086 0.000 1.147 143 T CB -0.286 68.585 68.868 0.006 0.000 0.865 143 T HN 0.481 nan 8.240 nan 0.000 0.426 144 M N 1.037 120.750 119.600 0.188 0.000 2.108 144 M HA -0.159 4.339 4.480 0.031 0.000 0.261 144 M C 2.154 178.487 176.300 0.055 0.000 1.066 144 M CA 1.645 57.070 55.300 0.208 0.000 1.107 144 M CB -0.644 32.064 32.600 0.180 0.000 1.356 144 M HN 0.217 nan 8.290 nan 0.000 0.406 145 T N 0.628 115.183 114.554 0.002 0.000 2.788 145 T HA -0.184 4.184 4.350 0.031 0.000 0.268 145 T C 1.303 175.933 174.700 -0.117 0.000 1.044 145 T CA 1.625 63.659 62.100 -0.110 0.000 1.139 145 T CB -0.600 68.247 68.868 -0.035 0.000 0.867 145 T HN 0.532 nan 8.240 nan 0.000 0.454 146 F N 1.279 121.142 119.950 -0.145 0.000 2.095 146 F HA -0.105 4.442 4.527 0.032 0.000 0.298 146 F C 1.687 177.298 175.800 -0.314 0.000 1.104 146 F CA 1.279 59.134 58.000 -0.241 0.000 1.232 146 F CB -0.546 38.257 39.000 -0.328 0.000 0.987 146 F HN 0.107 nan 8.300 nan 0.000 0.475 147 F N 0.930 120.778 119.950 -0.171 0.000 2.186 147 F HA -0.113 4.433 4.527 0.032 0.000 0.299 147 F C 2.560 178.070 175.800 -0.483 0.000 1.090 147 F CA 1.831 59.704 58.000 -0.211 0.000 1.307 147 F CB -0.826 38.254 39.000 0.133 0.000 1.019 147 F HN -0.072 nan 8.300 nan 0.000 0.489 148 K N 0.456 120.393 120.400 -0.772 0.000 2.103 148 K HA -0.211 4.128 4.320 0.031 0.000 0.207 148 K C 1.628 177.826 176.600 -0.669 0.000 1.048 148 K CA 1.484 56.876 56.287 -1.490 0.000 0.930 148 K CB -0.007 31.606 32.500 -1.478 0.000 0.716 148 K HN -0.005 nan 8.250 nan 0.000 0.444 149 K N 0.443 120.564 120.400 -0.465 0.000 2.393 149 K HA 0.132 4.471 4.320 0.031 0.000 0.193 149 K C 0.210 176.618 176.600 -0.321 0.000 1.026 149 K CA -0.053 56.048 56.287 -0.310 0.000 1.064 149 K CB 0.640 32.998 32.500 -0.237 0.000 0.833 149 K HN -0.009 nan 8.250 nan 0.000 0.521 150 S N 0.675 116.118 115.700 -0.428 0.000 2.562 150 S HA 0.079 4.568 4.470 0.031 0.000 0.281 150 S C 0.500 174.999 174.600 -0.168 0.000 1.333 150 S CA -0.034 57.927 58.200 -0.399 0.000 1.052 150 S CB 0.465 63.360 63.200 -0.508 0.000 0.884 150 S HN 0.178 nan 8.310 nan 0.000 0.506 151 K N 3.146 123.461 120.400 -0.141 0.000 2.358 151 K HA 0.259 4.598 4.320 0.031 0.000 0.200 151 K C -0.340 176.217 176.600 -0.072 0.000 1.030 151 K CA -0.216 56.023 56.287 -0.080 0.000 1.097 151 K CB 0.295 32.747 32.500 -0.079 0.000 0.862 151 K HN 0.493 nan 8.250 nan 0.000 0.534 152 I N 2.490 123.007 120.570 -0.089 0.000 2.396 152 I HA -0.052 4.137 4.170 0.031 0.000 0.289 152 I C 1.848 177.884 176.117 -0.135 0.000 1.056 152 I CA 0.390 61.597 61.300 -0.156 0.000 1.365 152 I CB 0.867 38.686 38.000 -0.302 0.000 1.407 152 I HN 0.148 nan 8.210 nan 0.000 0.509 153 S N 4.520 120.151 115.700 -0.115 0.000 2.378 153 S HA -0.274 4.215 4.470 0.031 0.000 0.229 153 S C 1.716 176.289 174.600 -0.045 0.000 1.052 153 S CA 2.224 60.389 58.200 -0.059 0.000 1.084 153 S CB -0.778 62.386 63.200 -0.059 0.000 0.950 153 S HN 0.721 nan 8.310 nan 0.000 0.440 154 T N 1.327 115.786 114.554 -0.157 0.000 2.684 154 T HA -0.104 4.264 4.350 0.031 0.000 0.267 154 T C 1.555 176.329 174.700 0.124 0.000 1.036 154 T CA 1.914 63.948 62.100 -0.110 0.000 1.148 154 T CB -0.682 68.011 68.868 -0.291 0.000 0.863 154 T HN 0.683 nan 8.240 nan 0.000 0.436 155 Y N 0.750 121.138 120.300 0.147 0.000 2.314 155 Y HA -0.051 4.518 4.550 0.031 0.000 0.293 155 Y C 2.576 178.677 175.900 0.335 0.000 1.129 155 Y CA 0.447 58.724 58.100 0.293 0.000 1.201 155 Y CB -0.162 38.317 38.460 0.032 0.000 0.999 155 Y HN 0.261 nan 8.280 nan 0.000 0.541 156 D N 0.775 121.366 120.400 0.319 0.000 2.178 156 D HA -0.171 4.488 4.640 0.031 0.000 0.202 156 D C 2.041 178.528 176.300 0.312 0.000 0.974 156 D CA 1.151 55.328 54.000 0.295 0.000 0.841 156 D CB -0.002 40.893 40.800 0.158 0.000 0.953 156 D HN 0.089 nan 8.370 nan 0.000 0.478 157 K N -0.634 119.915 120.400 0.248 0.000 2.103 157 K HA -0.042 4.297 4.320 0.031 0.000 0.204 157 K C 2.096 178.874 176.600 0.297 0.000 1.052 157 K CA 0.755 57.170 56.287 0.213 0.000 0.945 157 K CB 0.001 32.587 32.500 0.144 0.000 0.722 157 K HN 0.204 nan 8.250 nan 0.000 0.443 158 M N -0.440 119.383 119.600 0.371 0.000 2.175 158 M HA -0.174 4.325 4.480 0.031 0.000 0.264 158 M C 1.987 178.585 176.300 0.496 0.000 1.063 158 M CA 1.345 56.910 55.300 0.442 0.000 1.119 158 M CB -0.343 32.435 32.600 0.298 0.000 1.377 158 M HN 0.407 nan 8.290 nan 0.000 0.415 159 W N 1.206 122.688 121.300 0.304 0.000 2.381 159 W HA -0.180 4.499 4.660 0.033 0.000 0.301 159 W C 2.154 178.779 176.519 0.178 0.000 1.205 159 W CA 1.361 58.847 57.345 0.234 0.000 1.285 159 W CB -0.086 29.513 29.460 0.232 0.000 1.133 159 W HN 0.210 nan 8.180 nan 0.000 0.521 160 A N 0.489 123.302 122.820 -0.012 0.000 1.940 160 A HA -0.259 4.080 4.320 0.031 0.000 0.219 160 A C 1.820 179.304 177.584 -0.167 0.000 1.176 160 A CA 1.693 53.623 52.037 -0.178 0.000 0.631 160 A CB -1.487 17.517 19.000 0.007 0.000 0.814 160 A HN 0.493 nan 8.150 nan 0.000 0.446 161 F N 0.148 120.016 119.950 -0.138 0.000 2.084 161 F HA -0.157 4.389 4.527 0.031 0.000 0.296 161 F C 2.374 178.004 175.800 -0.284 0.000 1.111 161 F CA 2.195 60.086 58.000 -0.181 0.000 1.224 161 F CB -0.266 38.648 39.000 -0.144 0.000 0.991 161 F HN 0.148 nan 8.300 nan 0.000 0.471 162 M N -0.708 118.865 119.600 -0.046 0.000 2.117 162 M HA -0.221 4.278 4.480 0.031 0.000 0.262 162 M C 2.534 178.594 176.300 -0.401 0.000 1.065 162 M CA 1.846 57.056 55.300 -0.150 0.000 1.114 162 M CB -0.788 31.868 32.600 0.094 0.000 1.361 162 M HN 0.259 nan 8.290 nan 0.000 0.408 163 S N 0.418 115.653 115.700 -0.774 0.000 2.370 163 S HA -0.147 4.342 4.470 0.031 0.000 0.226 163 S C 1.983 176.302 174.600 -0.468 0.000 1.033 163 S CA 1.940 59.622 58.200 -0.863 0.000 1.011 163 S CB -0.296 62.097 63.200 -1.345 0.000 0.852 163 S HN 0.626 nan 8.310 nan 0.000 0.457 164 S N 0.449 115.887 115.700 -0.436 0.000 2.481 164 S HA 0.115 4.604 4.470 0.031 0.000 0.231 164 S C 1.237 175.638 174.600 -0.331 0.000 0.996 164 S CA 0.131 58.130 58.200 -0.334 0.000 0.942 164 S CB -0.241 62.773 63.200 -0.310 0.000 0.768 164 S HN 0.585 nan 8.310 nan 0.000 0.520 165 R N 0.132 120.394 120.500 -0.397 0.000 2.690 165 R HA 0.386 4.744 4.340 0.031 0.000 0.419 165 R C 1.435 177.606 176.300 -0.216 0.000 1.090 165 R CA -0.375 55.523 56.100 -0.336 0.000 1.064 165 R CB 0.074 30.069 30.300 -0.508 0.000 1.391 165 R HN 0.279 nan 8.270 nan 0.000 0.586 166 R N 1.774 122.165 120.500 -0.182 0.000 2.162 166 R HA -0.272 4.087 4.340 0.031 0.000 0.245 166 R C 1.452 177.729 176.300 -0.037 0.000 1.129 166 R CA 2.232 58.278 56.100 -0.090 0.000 0.940 166 R CB 0.045 30.300 30.300 -0.074 0.000 0.875 166 R HN 0.345 nan 8.270 nan 0.000 0.437 167 Q N -0.903 118.868 119.800 -0.048 0.000 2.291 167 Q HA -0.061 4.298 4.340 0.031 0.000 0.205 167 Q C 2.021 178.002 176.000 -0.031 0.000 0.970 167 Q CA 1.482 57.268 55.803 -0.028 0.000 0.876 167 Q CB 0.256 28.974 28.738 -0.033 0.000 0.935 167 Q HN 0.344 nan 8.270 nan 0.000 0.455 168 S N 0.250 115.919 115.700 -0.051 0.000 2.421 168 S HA -0.057 4.431 4.470 0.031 0.000 0.224 168 S C 2.054 176.648 174.600 -0.010 0.000 1.035 168 S CA 1.056 59.228 58.200 -0.047 0.000 0.953 168 S CB 0.266 63.423 63.200 -0.071 0.000 0.810 168 S HN 0.412 nan 8.310 nan 0.000 0.497 169 V N -1.063 118.870 119.914 0.031 0.000 3.431 169 V HA 0.421 4.560 4.120 0.031 0.000 0.253 169 V C 0.399 176.645 176.094 0.253 0.000 1.184 169 V CA -0.000 62.413 62.300 0.189 0.000 1.104 169 V CB -0.562 31.388 31.823 0.212 0.000 0.799 169 V HN 0.216 nan 8.190 nan 0.000 0.462 170 L N 2.691 124.009 121.223 0.159 0.000 2.350 170 L HA 0.614 4.973 4.340 0.031 0.000 0.275 170 L C 0.025 176.987 176.870 0.152 0.000 1.099 170 L CA -0.417 54.544 54.840 0.202 0.000 0.808 170 L CB 1.542 43.701 42.059 0.166 0.000 1.149 170 L HN 0.313 nan 8.230 nan 0.000 0.442 171 V N 0.202 120.232 119.914 0.194 0.000 3.166 171 V HA 0.476 4.615 4.120 0.031 0.000 0.317 171 V C 0.512 176.678 176.094 0.120 0.000 1.136 171 V CA -0.879 61.484 62.300 0.105 0.000 1.035 171 V CB 2.016 33.854 31.823 0.025 0.000 1.110 171 V HN 0.684 nan 8.190 nan 0.000 0.450 172 K N 0.809 121.254 120.400 0.075 0.000 2.356 172 K HA 0.263 4.602 4.320 0.031 0.000 0.195 172 K C 0.591 177.254 176.600 0.105 0.000 1.037 172 K CA 1.097 57.436 56.287 0.086 0.000 1.014 172 K CB 0.396 32.931 32.500 0.058 0.000 0.815 172 K HN 0.974 nan 8.250 nan 0.000 0.507 173 S N -0.917 114.841 115.700 0.097 0.000 2.615 173 S HA 0.311 4.800 4.470 0.031 0.000 0.269 173 S C 0.296 174.970 174.600 0.122 0.000 1.161 173 S CA -0.890 57.379 58.200 0.115 0.000 0.817 173 S CB 1.193 64.441 63.200 0.080 0.000 1.131 173 S HN -0.171 nan 8.310 nan 0.000 0.467 174 N N 0.979 119.784 118.700 0.175 0.000 2.120 174 N HA -0.111 4.648 4.740 0.031 0.000 0.188 174 N C 1.496 177.034 175.510 0.046 0.000 1.024 174 N CA 1.758 54.952 53.050 0.240 0.000 0.852 174 N CB -0.589 38.053 38.487 0.259 0.000 1.003 174 N HN 0.807 nan 8.380 nan 0.000 0.424 175 E N 1.487 121.712 120.200 0.042 0.000 2.085 175 E HA -0.185 4.184 4.350 0.031 0.000 0.194 175 E C 1.755 178.310 176.600 -0.074 0.000 0.994 175 E CA 1.271 57.675 56.400 0.006 0.000 0.801 175 E CB -0.201 29.515 29.700 0.028 0.000 0.743 175 E HN 0.429 nan 8.360 nan 0.000 0.453 176 E N -1.172 118.967 120.200 -0.101 0.000 2.077 176 E HA -0.134 4.234 4.350 0.031 0.000 0.193 176 E C 1.992 178.405 176.600 -0.312 0.000 0.989 176 E CA 1.180 57.487 56.400 -0.155 0.000 0.800 176 E CB -0.490 29.145 29.700 -0.108 0.000 0.746 176 E HN 0.390 nan 8.360 nan 0.000 0.452 177 G N 0.808 109.256 108.800 -0.587 0.000 2.408 177 G HA2 -0.210 3.769 3.960 0.031 0.000 0.217 177 G HA3 -0.210 3.769 3.960 0.031 0.000 0.217 177 G C 1.545 176.113 174.900 -0.553 0.000 1.150 177 G CA 0.708 45.130 45.100 -1.130 0.000 0.776 177 G HN 0.220 nan 8.290 nan 0.000 0.542 178 I N -0.182 120.203 120.570 -0.309 0.000 2.202 178 I HA -0.155 4.033 4.170 0.031 0.000 0.242 178 I C 2.874 178.973 176.117 -0.030 0.000 1.091 178 I CA 1.041 62.314 61.300 -0.046 0.000 1.368 178 I CB -0.183 37.836 38.000 0.032 0.000 1.058 178 I HN 0.107 nan 8.210 nan 0.000 0.410 179 Q N 0.780 120.538 119.800 -0.069 0.000 2.135 179 Q HA -0.237 4.122 4.340 0.031 0.000 0.204 179 Q C 2.191 178.152 176.000 -0.064 0.000 0.981 179 Q CA 1.629 57.401 55.803 -0.053 0.000 0.856 179 Q CB -0.289 28.412 28.738 -0.062 0.000 0.902 179 Q HN 0.188 nan 8.270 nan 0.000 0.425 180 R N -0.942 119.481 120.500 -0.129 0.000 2.096 180 R HA -0.064 4.295 4.340 0.031 0.000 0.235 180 R C 1.883 178.195 176.300 0.020 0.000 1.127 180 R CA 1.297 57.288 56.100 -0.181 0.000 0.968 180 R CB -0.511 29.484 30.300 -0.508 0.000 0.861 180 R HN 0.186 nan 8.270 nan 0.000 0.440 181 V N 0.341 120.342 119.914 0.144 0.000 2.548 181 V HA -0.133 4.006 4.120 0.031 0.000 0.249 181 V C 2.088 178.236 176.094 0.091 0.000 1.055 181 V CA 1.440 63.880 62.300 0.233 0.000 1.065 181 V CB -0.311 31.667 31.823 0.259 0.000 0.681 181 V HN 0.293 nan 8.190 nan 0.000 0.462 182 L N 0.342 121.592 121.223 0.045 0.000 2.240 182 L HA -0.071 4.287 4.340 0.031 0.000 0.211 182 L C 2.506 179.377 176.870 0.002 0.000 1.106 182 L CA 1.805 56.652 54.840 0.012 0.000 0.793 182 L CB -0.523 41.541 42.059 0.008 0.000 0.927 182 L HN 0.584 nan 8.230 nan 0.000 0.446 183 T N -5.079 109.476 114.554 0.003 0.000 3.000 183 T HA 0.126 4.494 4.350 0.031 0.000 0.248 183 T C 0.840 175.545 174.700 0.009 0.000 1.034 183 T CA 0.303 62.401 62.100 -0.004 0.000 1.060 183 T CB 0.202 69.059 68.868 -0.019 0.000 0.983 183 T HN 0.262 nan 8.240 nan 0.000 0.482 184 S N 0.377 116.096 115.700 0.032 0.000 2.745 184 S HA 0.555 5.044 4.470 0.031 0.000 0.306 184 S C -1.221 173.459 174.600 0.133 0.000 1.137 184 S CA -0.768 57.471 58.200 0.064 0.000 0.900 184 S CB 1.466 64.694 63.200 0.047 0.000 1.176 184 S HN 0.049 nan 8.310 nan 0.000 0.520 185 D N 0.766 121.263 120.400 0.161 0.000 2.508 185 D HA 0.341 5.000 4.640 0.031 0.000 0.224 185 D C -1.304 175.216 176.300 0.367 0.000 1.171 185 D CA 0.147 54.285 54.000 0.230 0.000 1.006 185 D CB -0.738 40.171 40.800 0.182 0.000 1.073 185 D HN 0.478 nan 8.370 nan 0.000 0.513 186 Y N 1.407 121.868 120.300 0.268 0.000 2.534 186 Y HA 0.604 5.173 4.550 0.031 0.000 0.345 186 Y C -1.478 174.670 175.900 0.412 0.000 1.031 186 Y CA -1.132 57.134 58.100 0.276 0.000 1.022 186 Y CB 1.660 40.225 38.460 0.175 0.000 1.292 186 Y HN 0.222 nan 8.280 nan 0.000 0.459 187 A N 5.046 127.755 122.820 -0.185 0.000 2.342 187 A HA 0.679 5.018 4.320 0.031 0.000 0.323 187 A C -2.226 175.185 177.584 -0.289 0.000 1.125 187 A CA -0.482 51.498 52.037 -0.094 0.000 0.785 187 A CB 0.621 19.417 19.000 -0.339 0.000 1.221 187 A HN 0.605 nan 8.150 nan 0.000 0.463 188 F N 3.631 123.502 119.950 -0.132 0.000 2.426 188 F HA 0.511 5.057 4.527 0.032 0.000 0.348 188 F C -0.686 175.108 175.800 -0.011 0.000 1.124 188 F CA -1.561 56.413 58.000 -0.043 0.000 1.008 188 F CB 1.272 40.387 39.000 0.192 0.000 1.139 188 F HN 0.341 nan 8.300 nan 0.000 0.452 189 L N 8.128 129.083 121.223 -0.446 0.000 2.315 189 L HA 0.367 4.726 4.340 0.031 0.000 0.283 189 L C -0.094 176.344 176.870 -0.720 0.000 1.089 189 L CA 0.102 54.690 54.840 -0.420 0.000 0.833 189 L CB 0.128 42.018 42.059 -0.282 0.000 1.170 189 L HN 0.816 nan 8.230 nan 0.000 0.442 190 M N 1.422 120.756 119.600 -0.444 0.000 2.755 190 M HA 0.570 5.068 4.480 0.031 0.000 0.273 190 M C -0.883 175.334 176.300 -0.137 0.000 1.278 190 M CA -0.974 54.117 55.300 -0.349 0.000 0.819 190 M CB 2.378 34.825 32.600 -0.255 0.000 1.694 190 M HN 0.237 nan 8.290 nan 0.000 0.460 191 E N 1.391 121.556 120.200 -0.058 0.000 2.316 191 E HA 0.150 4.519 4.350 0.031 0.000 0.275 191 E C 0.784 177.406 176.600 0.037 0.000 1.029 191 E CA 0.143 56.526 56.400 -0.028 0.000 0.871 191 E CB 1.270 30.985 29.700 0.025 0.000 1.022 191 E HN 0.816 nan 8.360 nan 0.000 0.418 192 S N 2.155 117.847 115.700 -0.013 0.000 2.380 192 S HA -0.283 4.206 4.470 0.031 0.000 0.229 192 S C 1.923 176.593 174.600 0.117 0.000 1.043 192 S CA 2.058 60.273 58.200 0.026 0.000 1.038 192 S CB -0.879 62.299 63.200 -0.037 0.000 0.872 192 S HN 0.706 nan 8.310 nan 0.000 0.456 193 T N -0.923 113.714 114.554 0.139 0.000 2.833 193 T HA -0.065 4.304 4.350 0.031 0.000 0.269 193 T C 1.821 176.858 174.700 0.561 0.000 1.054 193 T CA 1.709 63.986 62.100 0.295 0.000 1.135 193 T CB -1.191 67.843 68.868 0.277 0.000 0.869 193 T HN 0.491 nan 8.240 nan 0.000 0.466 194 T N 1.848 116.661 114.554 0.432 0.000 2.896 194 T HA 0.258 4.627 4.350 0.031 0.000 0.263 194 T C 1.942 176.857 174.700 0.359 0.000 1.050 194 T CA 0.556 62.898 62.100 0.402 0.000 1.140 194 T CB -0.338 68.716 68.868 0.311 0.000 0.877 194 T HN 0.349 nan 8.240 nan 0.000 0.457 195 I N 1.279 122.013 120.570 0.273 0.000 2.208 195 I HA -0.209 3.980 4.170 0.031 0.000 0.245 195 I C 2.741 179.003 176.117 0.241 0.000 1.097 195 I CA 1.442 62.877 61.300 0.225 0.000 1.363 195 I CB -0.344 37.747 38.000 0.151 0.000 1.051 195 I HN 0.359 nan 8.210 nan 0.000 0.413 196 E N 0.860 121.233 120.200 0.287 0.000 2.058 196 E HA -0.283 4.086 4.350 0.031 0.000 0.194 196 E C 2.215 179.026 176.600 0.351 0.000 0.997 196 E CA 1.552 58.134 56.400 0.302 0.000 0.801 196 E CB -0.138 29.769 29.700 0.344 0.000 0.746 196 E HN 0.403 nan 8.360 nan 0.000 0.450 197 F N 0.648 120.766 119.950 0.280 0.000 2.102 197 F HA -0.205 4.339 4.527 0.030 0.000 0.298 197 F C 2.126 177.960 175.800 0.056 0.000 1.105 197 F CA 1.321 59.365 58.000 0.073 0.000 1.239 197 F CB -0.306 38.597 39.000 -0.161 0.000 0.991 197 F HN -0.114 nan 8.300 nan 0.000 0.474 198 V N 0.182 120.249 119.914 0.254 0.000 2.295 198 V HA -0.324 3.815 4.120 0.031 0.000 0.246 198 V C 2.582 178.713 176.094 0.062 0.000 1.049 198 V CA 2.422 64.814 62.300 0.154 0.000 1.024 198 V CB -1.375 30.578 31.823 0.217 0.000 0.648 198 V HN 0.612 nan 8.190 nan 0.000 0.447 199 T N -1.671 112.935 114.554 0.088 0.000 2.915 199 T HA -0.285 4.083 4.350 0.031 0.000 0.269 199 T C 1.770 176.480 174.700 0.016 0.000 1.071 199 T CA 1.692 63.827 62.100 0.058 0.000 1.132 199 T CB -0.345 68.570 68.868 0.078 0.000 0.878 199 T HN 0.549 nan 8.240 nan 0.000 0.479 200 Q N 0.829 120.622 119.800 -0.011 0.000 2.297 200 Q HA 0.029 4.388 4.340 0.031 0.000 0.204 200 Q C 2.097 178.039 176.000 -0.096 0.000 0.962 200 Q CA 0.800 56.574 55.803 -0.049 0.000 0.879 200 Q CB 0.044 28.744 28.738 -0.063 0.000 0.947 200 Q HN 0.542 nan 8.270 nan 0.000 0.462 201 R N -0.309 120.113 120.500 -0.131 0.000 2.362 201 R HA 0.194 4.552 4.340 0.031 0.000 0.227 201 R C -0.119 176.147 176.300 -0.057 0.000 0.905 201 R CA -0.034 55.989 56.100 -0.129 0.000 1.067 201 R CB 0.574 30.742 30.300 -0.220 0.000 1.078 201 R HN -0.007 nan 8.270 nan 0.000 0.516 202 N N 0.651 119.335 118.700 -0.027 0.000 2.581 202 N HA 0.013 4.772 4.740 0.031 0.000 0.279 202 N C 0.487 175.998 175.510 0.002 0.000 1.124 202 N CA -0.369 52.678 53.050 -0.005 0.000 0.833 202 N CB 1.162 39.657 38.487 0.013 0.000 1.338 202 N HN 0.152 nan 8.380 nan 0.000 0.533 203 C N 1.865 121.163 119.300 -0.003 0.000 2.443 203 C HA 0.136 4.615 4.460 0.031 0.000 0.290 203 C C 1.455 176.447 174.990 0.002 0.000 1.476 203 C CA -0.102 58.916 59.018 0.000 0.000 1.772 203 C CB -0.793 26.945 27.740 -0.003 0.000 1.714 203 C HN 0.554 nan 8.230 nan 0.000 0.562 204 N N 0.568 119.268 118.700 0.001 0.000 2.422 204 N HA 0.144 4.903 4.740 0.031 0.000 0.181 204 N C 0.030 175.537 175.510 -0.005 0.000 1.080 204 N CA 0.565 53.611 53.050 -0.007 0.000 0.893 204 N CB 0.106 38.586 38.487 -0.012 0.000 0.973 204 N HN 0.409 nan 8.380 nan 0.000 0.456 205 L N -0.065 121.169 121.223 0.018 0.000 2.344 205 L HA 0.482 4.841 4.340 0.031 0.000 0.272 205 L C 0.531 177.433 176.870 0.054 0.000 1.035 205 L CA -0.190 54.675 54.840 0.042 0.000 0.807 205 L CB 1.599 43.699 42.059 0.069 0.000 1.237 205 L HN -0.191 nan 8.230 nan 0.000 0.442 206 T N 0.861 115.463 114.554 0.079 0.000 2.853 206 T HA 0.331 4.700 4.350 0.031 0.000 0.311 206 T C -1.173 173.590 174.700 0.106 0.000 1.307 206 T CA -0.559 61.590 62.100 0.082 0.000 1.019 206 T CB 1.369 70.278 68.868 0.069 0.000 1.264 206 T HN 0.624 nan 8.240 nan 0.000 0.497 207 Q N 2.630 122.482 119.800 0.087 0.000 2.299 207 Q HA 0.528 4.887 4.340 0.031 0.000 0.246 207 Q C -0.899 175.142 176.000 0.069 0.000 0.935 207 Q CA -0.632 55.218 55.803 0.078 0.000 0.887 207 Q CB 0.579 29.351 28.738 0.057 0.000 1.223 207 Q HN 0.514 nan 8.270 nan 0.000 0.439 208 I N 3.506 124.109 120.570 0.054 0.000 2.389 208 I HA 0.453 4.641 4.170 0.031 0.000 0.288 208 I C 0.749 176.867 176.117 0.002 0.000 0.999 208 I CA 0.588 61.908 61.300 0.034 0.000 1.129 208 I CB 0.267 38.278 38.000 0.019 0.000 1.288 208 I HN 0.971 nan 8.210 nan 0.000 0.444 209 G N 4.961 113.763 108.800 0.002 0.000 2.698 209 G HA2 -0.046 3.933 3.960 0.031 0.000 0.233 209 G HA3 -0.046 3.933 3.960 0.031 0.000 0.233 209 G C 0.100 174.995 174.900 -0.009 0.000 1.352 209 G CA -0.269 44.827 45.100 -0.006 0.000 0.879 209 G HN 0.981 nan 8.290 nan 0.000 0.567 210 G N -1.555 107.236 108.800 -0.016 0.000 2.641 210 G HA2 0.657 4.635 3.960 0.031 0.000 0.239 210 G HA3 0.657 4.635 3.960 0.031 0.000 0.239 210 G C 0.156 175.028 174.900 -0.047 0.000 1.402 210 G CA -0.758 44.327 45.100 -0.026 0.000 1.046 210 G HN 0.967 nan 8.290 nan 0.000 0.565 211 L N 0.621 121.804 121.223 -0.065 0.000 2.331 211 L HA 0.273 4.631 4.340 0.031 0.000 0.278 211 L C 1.194 177.988 176.870 -0.126 0.000 1.106 211 L CA -0.296 54.478 54.840 -0.110 0.000 0.824 211 L CB 1.539 43.525 42.059 -0.121 0.000 1.142 211 L HN 0.432 nan 8.230 nan 0.000 0.443 212 I N 1.141 121.587 120.570 -0.206 0.000 2.716 212 I HA -0.082 4.107 4.170 0.031 0.000 0.259 212 I C 0.563 176.464 176.117 -0.360 0.000 1.172 212 I CA 0.777 61.916 61.300 -0.268 0.000 1.478 212 I CB -0.003 37.718 38.000 -0.465 0.000 1.104 212 I HN 0.772 nan 8.210 nan 0.000 0.439 213 D N -1.064 119.087 120.400 -0.415 0.000 2.677 213 D HA 0.196 4.855 4.640 0.031 0.000 0.298 213 D C -0.985 175.154 176.300 -0.269 0.000 1.250 213 D CA -0.513 53.263 54.000 -0.374 0.000 0.888 213 D CB 1.814 42.206 40.800 -0.680 0.000 1.397 213 D HN -0.223 nan 8.370 nan 0.000 0.461 214 S N -0.927 114.647 115.700 -0.210 0.000 2.647 214 S HA 0.681 5.169 4.470 0.031 0.000 0.300 214 S C -0.945 173.541 174.600 -0.190 0.000 1.129 214 S CA -0.601 57.489 58.200 -0.183 0.000 1.029 214 S CB 0.307 63.428 63.200 -0.131 0.000 1.007 214 S HN 0.657 nan 8.310 nan 0.000 0.484 215 K N 2.419 122.682 120.400 -0.229 0.000 2.305 215 K HA 0.920 5.259 4.320 0.031 0.000 0.268 215 K C -0.196 176.221 176.600 -0.305 0.000 1.034 215 K CA -1.193 54.948 56.287 -0.243 0.000 0.879 215 K CB 0.684 33.035 32.500 -0.249 0.000 1.506 215 K HN 0.659 nan 8.250 nan 0.000 0.425 216 G N -0.541 108.057 108.800 -0.338 0.000 2.684 216 G HA2 0.473 4.452 3.960 0.031 0.000 0.290 216 G HA3 0.473 4.452 3.960 0.031 0.000 0.290 216 G C -1.978 172.678 174.900 -0.408 0.000 1.425 216 G CA -0.898 43.952 45.100 -0.417 0.000 0.822 216 G HN 0.425 nan 8.290 nan 0.000 0.482 217 Y N -0.341 119.666 120.300 -0.487 0.000 2.342 217 Y HA 0.600 5.167 4.550 0.029 0.000 0.334 217 Y C 0.919 176.300 175.900 -0.866 0.000 1.067 217 Y CA -0.505 57.207 58.100 -0.647 0.000 1.128 217 Y CB 2.414 40.382 38.460 -0.820 0.000 1.200 217 Y HN 0.744 nan 8.280 nan 0.000 0.464 218 G N 1.215 109.914 108.800 -0.167 0.000 2.642 218 G HA2 0.510 4.489 3.960 0.031 0.000 0.293 218 G HA3 0.510 4.489 3.960 0.031 0.000 0.293 218 G C -1.708 173.475 174.900 0.472 0.000 1.341 218 G CA -0.756 44.418 45.100 0.124 0.000 0.916 218 G HN 0.415 nan 8.290 nan 0.000 0.474 219 V N 0.427 120.620 119.914 0.466 0.000 2.555 219 V HA 0.554 4.693 4.120 0.031 0.000 0.286 219 V C 1.158 177.324 176.094 0.119 0.000 1.044 219 V CA 0.286 62.763 62.300 0.294 0.000 1.026 219 V CB 1.130 33.073 31.823 0.200 0.000 0.981 219 V HN 0.931 nan 8.190 nan 0.000 0.480 220 G N 3.103 111.868 108.800 -0.059 0.000 2.389 220 G HA2 0.680 4.659 3.960 0.031 0.000 0.317 220 G HA3 0.680 4.659 3.960 0.031 0.000 0.317 220 G C -0.219 174.518 174.900 -0.272 0.000 1.137 220 G CA -0.025 44.858 45.100 -0.363 0.000 0.870 220 G HN 0.875 nan 8.290 nan 0.000 0.496 221 T N -0.455 113.916 114.554 -0.306 0.000 2.864 221 T HA 0.702 5.071 4.350 0.031 0.000 0.299 221 T C -3.188 171.368 174.700 -0.240 0.000 1.166 221 T CA -1.860 60.110 62.100 -0.216 0.000 1.007 221 T CB 2.353 71.155 68.868 -0.111 0.000 1.219 221 T HN 0.236 nan 8.240 nan 0.000 0.506 222 P HA 0.162 nan 4.420 nan 0.000 0.269 222 P C -0.043 177.168 177.300 -0.147 0.000 1.209 222 P CA -0.469 62.490 63.100 -0.234 0.000 0.776 222 P CB 0.296 31.872 31.700 -0.206 0.000 0.876 223 M N 2.419 121.919 119.600 -0.167 0.000 2.248 223 M HA 0.196 4.694 4.480 0.031 0.000 0.345 223 M C 1.228 177.505 176.300 -0.038 0.000 1.243 223 M CA 1.715 56.950 55.300 -0.110 0.000 1.090 223 M CB -0.676 31.851 32.600 -0.122 0.000 1.683 223 M HN 0.764 nan 8.290 nan 0.000 0.450 224 G N 2.398 111.185 108.800 -0.022 0.000 2.176 224 G HA2 -0.254 3.725 3.960 0.031 0.000 0.253 224 G HA3 -0.254 3.725 3.960 0.031 0.000 0.253 224 G C 0.222 175.136 174.900 0.022 0.000 0.979 224 G CA 0.452 45.554 45.100 0.002 0.000 0.641 224 G HN 0.882 nan 8.290 nan 0.000 0.530 225 S N 1.585 117.306 115.700 0.035 0.000 2.549 225 S HA 0.431 4.919 4.470 0.031 0.000 0.286 225 S C 0.219 174.862 174.600 0.071 0.000 1.314 225 S CA -0.111 58.140 58.200 0.085 0.000 1.062 225 S CB 1.194 64.457 63.200 0.106 0.000 0.865 225 S HN 0.253 nan 8.310 nan 0.000 0.498 226 P HA -0.048 nan 4.420 nan 0.000 0.229 226 P C 0.454 177.692 177.300 -0.102 0.000 1.160 226 P CA 0.961 64.020 63.100 -0.068 0.000 0.777 226 P CB -0.076 31.527 31.700 -0.162 0.000 0.814 227 Y N 0.044 120.320 120.300 -0.040 0.000 2.439 227 Y HA 0.004 4.571 4.550 0.029 0.000 0.292 227 Y C 2.901 178.786 175.900 -0.025 0.000 1.130 227 Y CA 0.503 58.576 58.100 -0.046 0.000 1.254 227 Y CB -0.726 37.669 38.460 -0.107 0.000 1.000 227 Y HN -0.158 nan 8.280 nan 0.000 0.554 228 R N 1.033 121.605 120.500 0.120 0.000 2.080 228 R HA -0.192 4.167 4.340 0.031 0.000 0.236 228 R C 1.068 177.412 176.300 0.073 0.000 1.137 228 R CA 2.164 58.310 56.100 0.077 0.000 0.943 228 R CB -0.535 29.791 30.300 0.044 0.000 0.846 228 R HN 0.302 nan 8.270 nan 0.000 0.431 229 D N 0.301 120.731 120.400 0.050 0.000 2.219 229 D HA -0.083 4.576 4.640 0.031 0.000 0.205 229 D C 1.815 178.145 176.300 0.049 0.000 0.970 229 D CA 0.944 54.970 54.000 0.043 0.000 0.851 229 D CB 0.056 40.869 40.800 0.022 0.000 0.943 229 D HN 0.341 nan 8.370 nan 0.000 0.488 230 K N 0.243 120.673 120.400 0.050 0.000 2.103 230 K HA -0.009 4.330 4.320 0.031 0.000 0.204 230 K C 2.019 178.683 176.600 0.106 0.000 1.052 230 K CA 0.399 56.724 56.287 0.064 0.000 0.945 230 K CB 0.300 32.828 32.500 0.046 0.000 0.722 230 K HN 0.080 nan 8.250 nan 0.000 0.443 231 I N 1.444 122.091 120.570 0.128 0.000 2.286 231 I HA -0.211 3.977 4.170 0.031 0.000 0.248 231 I C 2.103 178.294 176.117 0.123 0.000 1.115 231 I CA 1.564 62.948 61.300 0.140 0.000 1.392 231 I CB -1.286 36.795 38.000 0.135 0.000 1.065 231 I HN 0.170 nan 8.210 nan 0.000 0.418 232 T N 1.586 116.206 114.554 0.109 0.000 2.746 232 T HA -0.107 4.262 4.350 0.031 0.000 0.267 232 T C 2.079 176.830 174.700 0.085 0.000 1.039 232 T CA 1.235 63.395 62.100 0.101 0.000 1.142 232 T CB -0.215 68.703 68.868 0.084 0.000 0.866 232 T HN 0.219 nan 8.240 nan 0.000 0.444 233 I N 1.247 121.860 120.570 0.072 0.000 2.208 233 I HA -0.223 3.966 4.170 0.031 0.000 0.245 233 I C 2.876 179.030 176.117 0.062 0.000 1.097 233 I CA 1.223 62.558 61.300 0.059 0.000 1.363 233 I CB -0.472 37.557 38.000 0.048 0.000 1.051 233 I HN 0.200 nan 8.210 nan 0.000 0.413 234 A N 0.942 123.806 122.820 0.073 0.000 1.902 234 A HA -0.157 4.182 4.320 0.031 0.000 0.217 234 A C 2.296 179.921 177.584 0.067 0.000 1.181 234 A CA 1.439 53.514 52.037 0.064 0.000 0.623 234 A CB -0.767 18.276 19.000 0.072 0.000 0.818 234 A HN 0.380 nan 8.150 nan 0.000 0.443 235 I N -0.338 120.288 120.570 0.093 0.000 2.226 235 I HA -0.243 3.946 4.170 0.031 0.000 0.245 235 I C 2.276 178.454 176.117 0.102 0.000 1.100 235 I CA 1.044 62.414 61.300 0.117 0.000 1.374 235 I CB -0.284 37.821 38.000 0.176 0.000 1.057 235 I HN 0.285 nan 8.210 nan 0.000 0.413 236 L N 0.082 121.356 121.223 0.084 0.000 2.141 236 L HA -0.224 4.134 4.340 0.031 0.000 0.209 236 L C 2.632 179.536 176.870 0.057 0.000 1.094 236 L CA 1.198 56.078 54.840 0.068 0.000 0.763 236 L CB -0.517 41.575 42.059 0.055 0.000 0.908 236 L HN 0.370 nan 8.230 nan 0.000 0.437 237 Q N 0.559 120.390 119.800 0.052 0.000 2.046 237 Q HA -0.181 4.177 4.340 0.031 0.000 0.200 237 Q C 2.381 178.408 176.000 0.045 0.000 0.975 237 Q CA 1.313 57.141 55.803 0.042 0.000 0.836 237 Q CB -0.009 28.750 28.738 0.035 0.000 0.896 237 Q HN 0.486 nan 8.270 nan 0.000 0.428 238 L N 0.669 121.922 121.223 0.051 0.000 2.079 238 L HA -0.238 4.121 4.340 0.031 0.000 0.210 238 L C 2.689 179.603 176.870 0.072 0.000 1.081 238 L CA 1.354 56.226 54.840 0.053 0.000 0.752 238 L CB -0.451 41.637 42.059 0.049 0.000 0.896 238 L HN 0.352 nan 8.230 nan 0.000 0.433 239 Q N 1.133 120.982 119.800 0.081 0.000 1.993 239 Q HA -0.260 4.099 4.340 0.031 0.000 0.202 239 Q C 1.984 178.021 176.000 0.062 0.000 0.984 239 Q CA 2.333 58.186 55.803 0.083 0.000 0.837 239 Q CB -0.263 28.522 28.738 0.078 0.000 0.902 239 Q HN 0.640 nan 8.270 nan 0.000 0.423 240 E N -0.390 119.840 120.200 0.049 0.000 2.204 240 E HA -0.205 4.164 4.350 0.031 0.000 0.195 240 E C 1.313 177.936 176.600 0.038 0.000 0.990 240 E CA 1.389 57.811 56.400 0.037 0.000 0.821 240 E CB -0.267 29.451 29.700 0.030 0.000 0.750 240 E HN 0.544 nan 8.360 nan 0.000 0.477 241 E N 0.119 120.346 120.200 0.044 0.000 2.489 241 E HA 0.067 4.436 4.350 0.031 0.000 0.193 241 E C 0.879 177.514 176.600 0.057 0.000 1.057 241 E CA 0.257 56.683 56.400 0.043 0.000 0.866 241 E CB 0.367 30.089 29.700 0.037 0.000 0.916 241 E HN 0.549 nan 8.360 nan 0.000 0.500 242 G N 2.009 110.854 108.800 0.074 0.000 2.162 242 G HA2 -0.370 3.608 3.960 0.031 0.000 0.260 242 G HA3 -0.370 3.608 3.960 0.031 0.000 0.260 242 G C 0.929 175.908 174.900 0.131 0.000 0.976 242 G CA 0.820 45.987 45.100 0.111 0.000 0.655 242 G HN 0.258 nan 8.290 nan 0.000 0.533 243 K N -0.342 120.115 120.400 0.095 0.000 2.155 243 K HA 0.246 4.585 4.320 0.031 0.000 0.203 243 K C 2.522 179.182 176.600 0.100 0.000 1.052 243 K CA 1.151 57.486 56.287 0.079 0.000 0.948 243 K CB -0.169 32.358 32.500 0.044 0.000 0.728 243 K HN 0.462 nan 8.250 nan 0.000 0.448 244 L N -0.052 121.252 121.223 0.136 0.000 2.093 244 L HA -0.195 4.164 4.340 0.031 0.000 0.208 244 L C 2.541 179.569 176.870 0.264 0.000 1.085 244 L CA 1.237 56.197 54.840 0.200 0.000 0.755 244 L CB -0.503 41.695 42.059 0.232 0.000 0.904 244 L HN 0.294 nan 8.230 nan 0.000 0.435 245 H N 0.230 119.374 119.070 0.124 0.000 2.357 245 H HA -0.126 4.447 4.556 0.028 0.000 0.301 245 H C 2.244 177.644 175.328 0.119 0.000 1.082 245 H CA 1.700 57.809 56.048 0.102 0.000 1.342 245 H CB 0.023 29.823 29.762 0.062 0.000 1.389 245 H HN 0.132 nan 8.280 nan 0.000 0.511 246 M N -0.753 118.832 119.600 -0.026 0.000 2.175 246 M HA -0.140 4.359 4.480 0.031 0.000 0.264 246 M C 2.345 178.668 176.300 0.039 0.000 1.063 246 M CA 1.580 56.836 55.300 -0.075 0.000 1.119 246 M CB -0.154 32.448 32.600 0.003 0.000 1.377 246 M HN 0.330 nan 8.290 nan 0.000 0.415 247 M N -0.272 119.414 119.600 0.143 0.000 2.159 247 M HA -0.204 4.295 4.480 0.031 0.000 0.263 247 M C 2.195 178.841 176.300 0.577 0.000 1.063 247 M CA 1.463 56.940 55.300 0.295 0.000 1.110 247 M CB -0.394 32.251 32.600 0.075 0.000 1.374 247 M HN 0.036 nan 8.290 nan 0.000 0.411 248 K N 0.898 121.576 120.400 0.463 0.000 2.025 248 K HA -0.126 4.213 4.320 0.031 0.000 0.207 248 K C 1.559 178.341 176.600 0.303 0.000 1.049 248 K CA 1.643 58.128 56.287 0.331 0.000 0.933 248 K CB -0.147 32.364 32.500 0.019 0.000 0.714 248 K HN 0.336 nan 8.250 nan 0.000 0.438 249 E N 0.311 120.560 120.200 0.082 0.000 2.058 249 E HA -0.231 4.138 4.350 0.031 0.000 0.194 249 E C 1.993 178.657 176.600 0.107 0.000 0.997 249 E CA 1.419 57.839 56.400 0.035 0.000 0.801 249 E CB -0.143 29.468 29.700 -0.149 0.000 0.746 249 E HN 0.304 nan 8.360 nan 0.000 0.450 250 K N 0.252 120.689 120.400 0.063 0.000 2.009 250 K HA -0.196 4.143 4.320 0.031 0.000 0.210 250 K C 1.652 178.135 176.600 -0.195 0.000 1.049 250 K CA 1.774 57.989 56.287 -0.120 0.000 0.929 250 K CB -0.143 32.220 32.500 -0.228 0.000 0.714 250 K HN 0.162 nan 8.250 nan 0.000 0.440 251 W N -0.990 120.493 121.300 0.305 0.000 2.770 251 W HA 0.047 4.721 4.660 0.024 0.000 0.256 251 W C 1.672 178.353 176.519 0.270 0.000 1.291 251 W CA -0.384 57.117 57.345 0.260 0.000 1.396 251 W CB 0.062 29.668 29.460 0.243 0.000 1.114 251 W HN 0.198 nan 8.180 nan 0.000 0.637 252 W N 0.477 121.958 121.300 0.302 0.000 3.114 252 W HA 0.113 4.798 4.660 0.041 0.000 0.279 252 W C 0.333 176.926 176.519 0.123 0.000 1.277 252 W CA 0.169 57.692 57.345 0.297 0.000 1.630 252 W CB 0.225 29.819 29.460 0.223 0.000 1.087 252 W HN -0.345 nan 8.180 nan 0.000 0.637 253 R N 0.000 120.648 120.500 0.247 0.000 2.786 253 R HA 0.000 4.359 4.340 0.031 0.000 0.208 253 R CA 0.000 56.157 56.100 0.094 0.000 0.921 253 R CB 0.000 30.316 30.300 0.026 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535