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 2aaz_1_E DATA FIRST_RESID 13 DATA SEQUENCE RSNPDHEEYQ YLDLIRRIIN VGEVRPDRTG TGTVALFAPP SFRFSLADNT DATA SEQUENCE LPLLTTKRVF LRGVIAELLW FVSGCTDAKM LSSQGVGIWD GNGSKEFLEK DATA SEQUENCE VGLGHRREGD LGPVYGFQWR HFGAEYTDAD GDYKGKGVDQ LQRVIDTIKN DATA SEQUENCE NPTDRRIILS AWNPKDLPLM ALPPCHMFCQ FFVSLPPADS PGSKPKLSCL DATA SEQUENCE MYQRSCDLGL GVPFNIASYA LLTHMIALIT DTEPHEFILQ MGDAHVYRDH DATA SEQUENCE VEPLKTQLER EPRDFPKLKW ARSKEEIGDI DGFKVEDFVV EGYKPWGKID DATA SEQUENCE MKMSA 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.311 176.300 0.017 0.000 0.893 13 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 13 R CB 0.000 30.171 30.300 -0.215 0.000 0.687 14 S N 1.645 117.385 115.700 0.067 0.000 2.383 14 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 14 S C 0.803 175.448 174.600 0.075 0.000 1.030 14 S CA 1.695 59.932 58.200 0.063 0.000 1.002 14 S CB -0.025 63.218 63.200 0.071 0.000 0.829 14 S HN 0.547 nan 8.310 nan 0.000 0.467 15 N N 0.194 118.973 118.700 0.131 0.000 2.762 15 N HA 0.417 5.157 4.740 -0.000 0.000 0.252 15 N C -2.563 173.078 175.510 0.218 0.000 1.269 15 N CA -2.051 51.089 53.050 0.150 0.000 0.799 15 N CB 1.449 40.037 38.487 0.168 0.000 1.173 15 N HN 0.003 nan 8.380 nan 0.000 0.516 16 P HA -0.028 nan 4.420 nan 0.000 0.223 16 P C -0.002 177.332 177.300 0.057 0.000 1.144 16 P CA 1.029 64.089 63.100 -0.067 0.000 0.783 16 P CB 0.358 31.997 31.700 -0.101 0.000 0.771 17 D N -3.050 117.419 120.400 0.114 0.000 2.339 17 D HA -0.040 4.600 4.640 -0.000 0.000 0.217 17 D C 0.582 176.969 176.300 0.145 0.000 1.050 17 D CA 0.220 54.279 54.000 0.098 0.000 0.856 17 D CB -0.544 40.280 40.800 0.041 0.000 0.922 17 D HN 0.274 nan 8.370 nan 0.000 0.518 18 H N 2.059 121.229 119.070 0.166 0.000 3.004 18 H HA -0.011 4.545 4.556 -0.000 0.000 0.316 18 H C 0.896 176.243 175.328 0.032 0.000 1.014 18 H CA 0.780 56.845 56.048 0.030 0.000 1.454 18 H CB 0.729 30.434 29.762 -0.094 0.000 1.472 18 H HN 0.088 nan 8.280 nan 0.000 0.571 19 E N 3.155 123.364 120.200 0.016 0.000 2.267 19 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 19 E C 1.627 178.421 176.600 0.323 0.000 0.998 19 E CA 1.045 57.544 56.400 0.166 0.000 0.830 19 E CB 0.179 30.079 29.700 0.333 0.000 0.751 19 E HN 0.734 nan 8.360 nan 0.000 0.491 20 E N -0.015 120.464 120.200 0.465 0.000 2.268 20 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 20 E C 1.151 177.785 176.600 0.056 0.000 0.995 20 E CA 0.604 57.163 56.400 0.264 0.000 0.836 20 E CB -0.014 29.663 29.700 -0.038 0.000 0.763 20 E HN 0.432 nan 8.360 nan 0.000 0.491 21 Y N 0.679 121.042 120.300 0.106 0.000 2.403 21 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 21 Y C 2.310 178.184 175.900 -0.043 0.000 1.143 21 Y CA 1.041 59.156 58.100 0.025 0.000 1.257 21 Y CB 0.094 38.558 38.460 0.008 0.000 0.984 21 Y HN 0.148 nan 8.280 nan 0.000 0.550 22 Q N -1.002 118.783 119.800 -0.025 0.000 2.050 22 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 22 Q C 1.869 177.622 176.000 -0.412 0.000 0.980 22 Q CA 2.032 57.632 55.803 -0.339 0.000 0.840 22 Q CB -0.438 27.813 28.738 -0.812 0.000 0.898 22 Q HN 0.656 nan 8.270 nan 0.000 0.424 23 Y N 1.107 121.151 120.300 -0.427 0.000 2.163 23 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 23 Y C 1.823 177.776 175.900 0.088 0.000 1.136 23 Y CA 1.324 59.385 58.100 -0.065 0.000 1.147 23 Y CB -0.096 38.428 38.460 0.105 0.000 0.987 23 Y HN -0.014 nan 8.280 nan 0.000 0.509 24 L N -0.058 121.232 121.223 0.112 0.000 2.046 24 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 24 L C 2.055 178.933 176.870 0.013 0.000 1.077 24 L CA 1.528 56.392 54.840 0.039 0.000 0.747 24 L CB -0.655 41.492 42.059 0.145 0.000 0.896 24 L HN 0.208 nan 8.230 nan 0.000 0.432 25 D N 0.024 120.461 120.400 0.062 0.000 2.144 25 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 25 D C 2.056 178.374 176.300 0.030 0.000 0.984 25 D CA 1.001 55.028 54.000 0.045 0.000 0.834 25 D CB -0.107 40.721 40.800 0.048 0.000 0.955 25 D HN 0.125 nan 8.370 nan 0.000 0.465 26 L N 0.704 121.960 121.223 0.055 0.000 2.056 26 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 26 L C 2.065 178.933 176.870 -0.003 0.000 1.078 26 L CA 1.259 56.148 54.840 0.082 0.000 0.749 26 L CB -0.482 41.729 42.059 0.254 0.000 0.901 26 L HN -0.013 nan 8.230 nan 0.000 0.433 27 I N -0.632 119.886 120.570 -0.087 0.000 2.226 27 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 27 I C 2.742 178.833 176.117 -0.042 0.000 1.100 27 I CA 1.490 62.727 61.300 -0.106 0.000 1.374 27 I CB -0.356 37.522 38.000 -0.203 0.000 1.057 27 I HN 0.321 nan 8.210 nan 0.000 0.413 28 R N 1.050 121.532 120.500 -0.029 0.000 2.081 28 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 28 R C 2.521 178.820 176.300 -0.003 0.000 1.131 28 R CA 1.600 57.695 56.100 -0.009 0.000 0.960 28 R CB -0.225 30.074 30.300 -0.001 0.000 0.856 28 R HN 0.230 nan 8.270 nan 0.000 0.436 29 R N 0.472 120.973 120.500 0.002 0.000 2.075 29 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 29 R C 2.260 178.564 176.300 0.006 0.000 1.126 29 R CA 1.719 57.823 56.100 0.006 0.000 0.963 29 R CB -0.272 30.036 30.300 0.014 0.000 0.858 29 R HN 0.288 nan 8.270 nan 0.000 0.435 30 I N 0.667 121.239 120.570 0.003 0.000 2.226 30 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 30 I C 2.255 178.377 176.117 0.008 0.000 1.100 30 I CA 1.317 62.621 61.300 0.006 0.000 1.374 30 I CB -0.219 37.782 38.000 0.000 0.000 1.057 30 I HN 0.232 nan 8.210 nan 0.000 0.413 31 I N 0.673 121.246 120.570 0.006 0.000 2.226 31 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 31 I C 2.090 178.211 176.117 0.008 0.000 1.100 31 I CA 1.734 63.040 61.300 0.010 0.000 1.374 31 I CB -0.556 37.450 38.000 0.010 0.000 1.057 31 I HN 0.321 nan 8.210 nan 0.000 0.413 32 N N 0.242 118.945 118.700 0.005 0.000 2.092 32 N HA -0.122 4.618 4.740 -0.000 0.000 0.189 32 N C 1.448 176.961 175.510 0.005 0.000 1.040 32 N CA 1.640 54.693 53.050 0.004 0.000 0.845 32 N CB 0.155 38.643 38.487 0.002 0.000 1.017 32 N HN 0.244 nan 8.380 nan 0.000 0.426 33 V N -2.481 117.437 119.914 0.007 0.000 3.380 33 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 33 V C 0.778 176.879 176.094 0.012 0.000 1.434 33 V CA -0.578 61.727 62.300 0.008 0.000 1.075 33 V CB -0.003 31.825 31.823 0.009 0.000 0.954 33 V HN 0.071 nan 8.190 nan 0.000 0.444 34 G N 0.872 109.679 108.800 0.012 0.000 2.594 34 G HA2 0.310 4.270 3.960 -0.000 0.000 0.243 34 G HA3 0.310 4.270 3.960 -0.000 0.000 0.243 34 G C -0.324 174.583 174.900 0.011 0.000 1.229 34 G CA -0.151 44.958 45.100 0.015 0.000 0.843 34 G HN 0.607 nan 8.290 nan 0.000 0.578 35 E N 0.259 120.466 120.200 0.012 0.000 2.200 35 E HA 0.317 4.667 4.350 -0.000 0.000 0.283 35 E C -0.334 176.262 176.600 -0.006 0.000 1.015 35 E CA -0.703 55.700 56.400 0.004 0.000 0.819 35 E CB 1.171 30.874 29.700 0.005 0.000 1.081 35 E HN 0.137 nan 8.360 nan 0.000 0.397 36 V N 5.827 125.736 119.914 -0.009 0.000 2.521 36 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 36 V C 0.233 176.313 176.094 -0.024 0.000 1.034 36 V CA 0.314 62.604 62.300 -0.016 0.000 1.045 36 V CB 0.324 32.141 31.823 -0.009 0.000 0.974 36 V HN 0.695 nan 8.190 nan 0.000 0.480 37 R N 4.643 125.119 120.500 -0.040 0.000 2.808 37 R HA 0.592 4.932 4.340 -0.000 0.000 0.272 37 R C -2.951 173.317 176.300 -0.054 0.000 0.995 37 R CA -1.870 54.201 56.100 -0.047 0.000 0.917 37 R CB 1.730 31.994 30.300 -0.061 0.000 1.217 37 R HN 0.371 nan 8.270 nan 0.000 0.471 38 P HA 0.209 nan 4.420 nan 0.000 0.278 38 P C -1.313 175.960 177.300 -0.046 0.000 1.258 38 P CA -0.314 62.768 63.100 -0.030 0.000 0.811 38 P CB 0.686 32.376 31.700 -0.017 0.000 1.063 39 D N -1.149 119.236 120.400 -0.025 0.000 2.643 39 D HA 0.137 4.777 4.640 -0.000 0.000 0.283 39 D C 0.582 176.896 176.300 0.024 0.000 1.242 39 D CA -0.743 53.241 54.000 -0.027 0.000 0.863 39 D CB 0.932 41.684 40.800 -0.079 0.000 1.382 39 D HN 0.212 nan 8.370 nan 0.000 0.444 40 R N -0.371 120.154 120.500 0.042 0.000 2.103 40 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 40 R C 1.910 178.268 176.300 0.097 0.000 1.142 40 R CA 2.785 58.930 56.100 0.075 0.000 0.960 40 R CB -0.685 29.676 30.300 0.102 0.000 0.858 40 R HN 0.679 nan 8.270 nan 0.000 0.439 41 T N -3.607 111.019 114.554 0.121 0.000 2.951 41 T HA 0.077 4.427 4.350 -0.000 0.000 0.268 41 T C 1.512 176.264 174.700 0.086 0.000 1.073 41 T CA 1.174 63.344 62.100 0.116 0.000 1.134 41 T CB 0.004 68.944 68.868 0.119 0.000 0.884 41 T HN 0.525 nan 8.240 nan 0.000 0.479 42 G N 0.570 109.417 108.800 0.079 0.000 2.195 42 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.246 42 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.246 42 G C 1.118 176.051 174.900 0.056 0.000 0.984 42 G CA 1.019 46.152 45.100 0.055 0.000 0.633 42 G HN 1.057 nan 8.290 nan 0.000 0.525 43 T N -1.205 113.402 114.554 0.087 0.000 3.054 43 T HA 0.477 4.827 4.350 -0.000 0.000 0.259 43 T C 1.846 176.599 174.700 0.088 0.000 1.092 43 T CA 1.575 63.727 62.100 0.088 0.000 1.121 43 T CB 0.302 69.229 68.868 0.099 0.000 0.912 43 T HN 2.414 nan 8.240 nan 0.000 0.489 44 G N 0.611 109.458 108.800 0.078 0.000 2.705 44 G HA2 0.255 4.215 3.960 -0.000 0.000 0.686 44 G HA3 0.255 4.215 3.960 -0.000 0.000 0.686 44 G C -0.300 174.565 174.900 -0.059 0.000 1.285 44 G CA -0.218 44.884 45.100 0.003 0.000 0.800 44 G HN 1.433 nan 8.290 nan 0.000 0.611 45 T N -2.998 111.474 114.554 -0.137 0.000 2.787 45 T HA 0.842 5.192 4.350 -0.000 0.000 0.297 45 T C -0.788 173.855 174.700 -0.095 0.000 1.221 45 T CA -0.057 61.925 62.100 -0.196 0.000 1.006 45 T CB 2.002 70.622 68.868 -0.413 0.000 1.328 45 T HN 2.225 nan 8.240 nan 0.000 0.509 46 V N 0.399 120.279 119.914 -0.057 0.000 2.540 46 V HA 0.891 5.011 4.120 -0.000 0.000 0.302 46 V C -0.532 175.566 176.094 0.007 0.000 1.035 46 V CA -0.059 62.230 62.300 -0.017 0.000 0.873 46 V CB 0.658 32.480 31.823 -0.000 0.000 0.992 46 V HN 1.587 nan 8.190 nan 0.000 0.428 47 A N 6.435 129.266 122.820 0.018 0.000 2.566 47 A HA 0.948 5.268 4.320 -0.000 0.000 0.292 47 A C -1.788 175.830 177.584 0.057 0.000 1.112 47 A CA -0.730 51.339 52.037 0.054 0.000 0.707 47 A CB 1.900 20.946 19.000 0.077 0.000 1.302 47 A HN 0.892 nan 8.150 nan 0.000 0.409 48 L N 0.435 121.703 121.223 0.075 0.000 2.401 48 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 48 L C -1.310 175.649 176.870 0.148 0.000 0.991 48 L CA -0.492 54.400 54.840 0.086 0.000 0.818 48 L CB 2.194 44.276 42.059 0.040 0.000 1.321 48 L HN 0.762 nan 8.230 nan 0.000 0.413 49 F N 2.703 122.651 119.950 -0.003 0.000 2.421 49 F HA 0.619 5.146 4.527 -0.000 0.000 0.337 49 F C 0.787 176.584 175.800 -0.006 0.000 1.105 49 F CA -0.328 57.672 58.000 0.000 0.000 1.049 49 F CB 1.528 40.535 39.000 0.010 0.000 1.139 49 F HN 0.666 nan 8.300 nan 0.000 0.479 50 A N 4.778 127.129 122.820 -0.781 0.000 2.466 50 A HA -0.153 4.167 4.320 -0.000 0.000 0.295 50 A C -2.382 175.023 177.584 -0.299 0.000 1.465 50 A CA 0.381 52.022 52.037 -0.661 0.000 0.744 50 A CB -2.619 15.856 19.000 -0.875 0.000 1.098 50 A HN 0.542 nan 8.150 nan 0.000 0.402 51 P HA 0.431 nan 4.420 nan 0.000 0.274 51 P C -2.527 174.692 177.300 -0.135 0.000 1.256 51 P CA -1.430 61.592 63.100 -0.130 0.000 0.795 51 P CB -0.282 31.357 31.700 -0.101 0.000 1.038 52 P HA -0.016 nan 4.420 nan 0.000 0.265 52 P C 0.324 177.583 177.300 -0.069 0.000 1.187 52 P CA 0.433 63.503 63.100 -0.051 0.000 0.766 52 P CB 0.075 31.774 31.700 -0.001 0.000 0.820 53 S N 2.342 117.989 115.700 -0.088 0.000 2.593 53 S HA 0.369 4.839 4.470 -0.000 0.000 0.269 53 S C -0.176 174.450 174.600 0.043 0.000 1.334 53 S CA -0.458 57.663 58.200 -0.132 0.000 1.015 53 S CB 0.041 63.152 63.200 -0.149 0.000 0.912 53 S HN 0.107 nan 8.310 nan 0.000 0.541 54 F N 1.061 120.885 119.950 -0.211 0.000 2.385 54 F HA 0.542 5.069 4.527 -0.000 0.000 0.336 54 F C 1.092 176.615 175.800 -0.463 0.000 1.100 54 F CA -1.258 56.550 58.000 -0.320 0.000 1.116 54 F CB 1.109 39.993 39.000 -0.193 0.000 1.166 54 F HN 0.574 nan 8.300 nan 0.000 0.511 55 R N 2.725 122.960 120.500 -0.441 0.000 2.513 55 R HA 0.583 4.923 4.340 -0.000 0.000 0.301 55 R C -1.873 174.093 176.300 -0.557 0.000 0.968 55 R CA -0.656 55.213 56.100 -0.386 0.000 0.872 55 R CB 1.928 32.091 30.300 -0.228 0.000 1.177 55 R HN 0.346 nan 8.270 nan 0.000 0.444 56 F N 0.301 120.252 119.950 0.002 0.000 2.518 56 F HA 0.290 4.817 4.527 0.000 0.000 0.323 56 F C 0.579 176.403 175.800 0.040 0.000 1.129 56 F CA -0.764 57.281 58.000 0.074 0.000 0.920 56 F CB 2.323 41.415 39.000 0.154 0.000 1.160 56 F HN 0.327 nan 8.300 nan 0.000 0.440 57 S N 3.366 119.183 115.700 0.195 0.000 2.548 57 S HA 0.422 4.892 4.470 -0.000 0.000 0.277 57 S C 0.410 175.080 174.600 0.117 0.000 1.315 57 S CA -0.396 57.849 58.200 0.074 0.000 1.050 57 S CB 0.363 63.592 63.200 0.048 0.000 0.918 57 S HN 0.706 nan 8.310 nan 0.000 0.497 58 L N 3.655 124.917 121.223 0.065 0.000 2.808 58 L HA 0.384 4.724 4.340 -0.000 0.000 0.246 58 L C 1.122 178.059 176.870 0.112 0.000 1.153 58 L CA -0.406 54.483 54.840 0.082 0.000 0.956 58 L CB -0.423 41.606 42.059 -0.050 0.000 1.270 58 L HN 0.686 nan 8.230 nan 0.000 0.528 59 A N -0.180 122.705 122.820 0.108 0.000 2.386 59 A HA 0.165 4.485 4.320 -0.000 0.000 0.246 59 A C 0.543 178.201 177.584 0.122 0.000 1.089 59 A CA -0.022 52.095 52.037 0.133 0.000 0.790 59 A CB 0.045 19.130 19.000 0.141 0.000 1.042 59 A HN 0.519 nan 8.150 nan 0.000 0.497 60 D N 0.084 120.551 120.400 0.110 0.000 2.751 60 D HA -0.220 4.420 4.640 -0.000 0.000 0.233 60 D C 0.181 176.527 176.300 0.076 0.000 1.149 60 D CA 1.464 55.514 54.000 0.084 0.000 0.682 60 D CB -1.677 39.165 40.800 0.069 0.000 1.068 60 D HN 0.820 nan 8.370 nan 0.000 0.429 61 N N -2.218 116.548 118.700 0.111 0.000 2.708 61 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 61 N C -0.469 175.046 175.510 0.008 0.000 1.123 61 N CA 1.537 54.625 53.050 0.063 0.000 0.739 61 N CB -1.328 37.129 38.487 -0.051 0.000 1.113 61 N HN 0.318 nan 8.380 nan 0.000 0.561 62 T N 0.796 115.409 114.554 0.099 0.000 2.901 62 T HA 0.353 4.703 4.350 -0.000 0.000 0.301 62 T C 0.193 174.916 174.700 0.039 0.000 1.012 62 T CA -0.229 61.912 62.100 0.068 0.000 1.135 62 T CB 1.174 70.116 68.868 0.123 0.000 0.936 62 T HN 0.222 nan 8.240 nan 0.000 0.539 63 L N 6.613 127.767 121.223 -0.114 0.000 2.342 63 L HA 0.452 4.792 4.340 -0.000 0.000 0.276 63 L C -2.368 174.184 176.870 -0.529 0.000 0.997 63 L CA -2.317 52.372 54.840 -0.252 0.000 0.838 63 L CB 1.636 43.503 42.059 -0.320 0.000 1.224 63 L HN 0.293 nan 8.230 nan 0.000 0.416 64 P HA 0.063 nan 4.420 nan 0.000 0.235 64 P C -0.674 175.969 177.300 -1.095 0.000 1.765 64 P CA -0.199 61.961 63.100 -1.567 0.000 1.034 64 P CB 0.136 31.082 31.700 -1.257 0.000 1.984 65 L N 3.358 124.117 121.223 -0.773 0.000 2.255 65 L HA 0.219 4.559 4.340 -0.000 0.000 0.289 65 L C 0.233 177.061 176.870 -0.071 0.000 1.046 65 L CA -0.728 53.840 54.840 -0.454 0.000 0.816 65 L CB 0.254 41.957 42.059 -0.594 0.000 1.197 65 L HN 0.091 nan 8.230 nan 0.000 0.427 66 L N 4.421 125.625 121.223 -0.032 0.000 2.593 66 L HA -0.006 4.334 4.340 -0.000 0.000 0.287 66 L C 1.325 178.381 176.870 0.310 0.000 1.243 66 L CA 0.752 55.689 54.840 0.163 0.000 0.890 66 L CB 0.153 42.165 42.059 -0.078 0.000 1.134 66 L HN 0.836 nan 8.230 nan 0.000 0.502 67 T N -4.407 110.322 114.554 0.291 0.000 3.001 67 T HA -0.036 4.314 4.350 -0.000 0.000 0.251 67 T C 1.384 176.221 174.700 0.229 0.000 1.040 67 T CA 0.353 62.590 62.100 0.228 0.000 0.985 67 T CB -0.062 68.893 68.868 0.145 0.000 1.011 67 T HN 0.727 nan 8.240 nan 0.000 0.509 68 T N 0.397 115.063 114.554 0.185 0.000 3.160 68 T HA 0.187 4.537 4.350 -0.000 0.000 0.257 68 T C 0.386 175.189 174.700 0.171 0.000 1.147 68 T CA -0.025 62.186 62.100 0.186 0.000 1.064 68 T CB -0.600 68.293 68.868 0.041 0.000 0.949 68 T HN 0.824 nan 8.240 nan 0.000 0.526 69 K N -0.256 120.249 120.400 0.175 0.000 2.587 69 K HA 0.427 4.747 4.320 -0.000 0.000 0.276 69 K C -1.336 175.349 176.600 0.141 0.000 0.956 69 K CA -1.173 55.200 56.287 0.143 0.000 0.857 69 K CB 1.452 34.017 32.500 0.109 0.000 1.431 69 K HN -0.053 nan 8.250 nan 0.000 0.420 70 R N 2.294 122.861 120.500 0.111 0.000 2.351 70 R HA 0.221 4.561 4.340 -0.000 0.000 0.318 70 R C -0.934 175.470 176.300 0.174 0.000 1.055 70 R CA -0.382 55.792 56.100 0.122 0.000 0.968 70 R CB 0.631 30.969 30.300 0.062 0.000 0.974 70 R HN 0.453 nan 8.270 nan 0.000 0.439 71 V N 6.638 126.699 119.914 0.244 0.000 2.481 71 V HA 0.134 4.254 4.120 -0.000 0.000 0.286 71 V C 0.226 176.399 176.094 0.132 0.000 1.042 71 V CA -0.530 61.848 62.300 0.130 0.000 0.928 71 V CB 1.362 33.164 31.823 -0.034 0.000 0.986 71 V HN 0.724 nan 8.190 nan 0.000 0.462 72 F N 5.064 124.978 119.950 -0.059 0.000 2.685 72 F HA 0.063 4.590 4.527 -0.000 0.000 0.349 72 F C 1.303 176.931 175.800 -0.286 0.000 1.294 72 F CA -0.505 57.453 58.000 -0.070 0.000 1.201 72 F CB 0.353 39.423 39.000 0.117 0.000 1.615 72 F HN 0.600 nan 8.300 nan 0.000 0.674 73 L N 4.512 125.636 121.223 -0.164 0.000 1.990 73 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 73 L C 2.592 179.156 176.870 -0.511 0.000 1.072 73 L CA 2.013 56.615 54.840 -0.395 0.000 0.755 73 L CB -0.716 41.163 42.059 -0.299 0.000 0.889 73 L HN 0.599 nan 8.230 nan 0.000 0.432 74 R N -0.744 119.491 120.500 -0.442 0.000 2.105 74 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 74 R C 2.165 177.972 176.300 -0.822 0.000 1.135 74 R CA 1.471 57.270 56.100 -0.501 0.000 0.967 74 R CB -0.792 29.371 30.300 -0.227 0.000 0.861 74 R HN 0.584 nan 8.270 nan 0.000 0.442 75 G N -0.230 107.635 108.800 -1.558 0.000 2.408 75 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 75 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 75 G C 1.366 175.959 174.900 -0.512 0.000 1.150 75 G CA 0.824 45.220 45.100 -1.173 0.000 0.776 75 G HN 0.220 nan 8.290 nan 0.000 0.542 76 V N 1.305 120.826 119.914 -0.655 0.000 2.261 76 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 76 V C 2.795 178.628 176.094 -0.436 0.000 1.047 76 V CA 1.658 63.632 62.300 -0.544 0.000 1.015 76 V CB -0.473 30.904 31.823 -0.743 0.000 0.642 76 V HN 0.389 nan 8.190 nan 0.000 0.446 77 I N 0.569 120.821 120.570 -0.529 0.000 2.163 77 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 77 I C 2.721 178.587 176.117 -0.419 0.000 1.085 77 I CA 1.636 62.579 61.300 -0.596 0.000 1.347 77 I CB -0.709 36.838 38.000 -0.755 0.000 1.044 77 I HN 0.297 nan 8.210 nan 0.000 0.408 78 A N 0.364 122.970 122.820 -0.356 0.000 1.883 78 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 78 A C 2.356 179.820 177.584 -0.201 0.000 1.186 78 A CA 2.130 54.024 52.037 -0.238 0.000 0.624 78 A CB -0.755 18.099 19.000 -0.244 0.000 0.822 78 A HN 0.537 nan 8.150 nan 0.000 0.444 79 E N -0.639 119.403 120.200 -0.264 0.000 2.077 79 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 79 E C 1.923 178.204 176.600 -0.532 0.000 0.989 79 E CA 1.400 57.606 56.400 -0.324 0.000 0.800 79 E CB -0.200 29.346 29.700 -0.258 0.000 0.746 79 E HN 0.447 nan 8.360 nan 0.000 0.452 80 L N 1.040 122.040 121.223 -0.371 0.000 2.017 80 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 80 L C 2.204 179.065 176.870 -0.014 0.000 1.073 80 L CA 1.599 56.328 54.840 -0.185 0.000 0.745 80 L CB -0.462 41.522 42.059 -0.126 0.000 0.894 80 L HN 0.221 nan 8.230 nan 0.000 0.432 81 L N -2.084 119.128 121.223 -0.018 0.000 2.201 81 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 81 L C 2.349 179.314 176.870 0.159 0.000 1.105 81 L CA 1.249 56.146 54.840 0.096 0.000 0.775 81 L CB -0.749 41.366 42.059 0.094 0.000 0.913 81 L HN 0.527 nan 8.230 nan 0.000 0.440 82 W N 0.751 121.983 121.300 -0.115 0.000 2.381 82 W HA -0.175 4.485 4.660 -0.000 0.000 0.301 82 W C 2.218 178.744 176.519 0.012 0.000 1.205 82 W CA 1.096 58.389 57.345 -0.086 0.000 1.285 82 W CB -0.302 29.043 29.460 -0.193 0.000 1.133 82 W HN -0.034 nan 8.180 nan 0.000 0.521 83 F N 0.433 120.351 119.950 -0.054 0.000 2.069 83 F HA -0.223 4.304 4.527 0.000 0.000 0.298 83 F C 2.460 178.186 175.800 -0.124 0.000 1.113 83 F CA 1.622 59.406 58.000 -0.361 0.000 1.214 83 F CB -1.598 37.076 39.000 -0.544 0.000 0.978 83 F HN -0.308 nan 8.300 nan 0.000 0.474 84 V N 0.346 120.448 119.914 0.313 0.000 2.324 84 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 84 V C 2.436 178.639 176.094 0.181 0.000 1.060 84 V CA 2.149 64.633 62.300 0.305 0.000 1.042 84 V CB -1.346 30.625 31.823 0.247 0.000 0.650 84 V HN 0.525 nan 8.190 nan 0.000 0.450 85 S N 0.008 115.786 115.700 0.130 0.000 2.507 85 S HA 0.086 4.556 4.470 -0.000 0.000 0.235 85 S C 1.764 176.419 174.600 0.092 0.000 0.988 85 S CA 1.041 59.307 58.200 0.111 0.000 0.944 85 S CB -0.029 63.242 63.200 0.118 0.000 0.762 85 S HN 1.304 nan 8.310 nan 0.000 0.526 86 G N 0.094 108.914 108.800 0.034 0.000 2.184 86 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 86 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 86 G C 0.342 175.263 174.900 0.035 0.000 0.975 86 G CA 0.047 45.182 45.100 0.057 0.000 0.642 86 G HN 0.926 nan 8.290 nan 0.000 0.536 87 C N 1.673 120.893 119.300 -0.133 0.000 2.644 87 C HA 0.666 5.127 4.460 -0.000 0.000 0.417 87 C C 1.938 176.643 174.990 -0.474 0.000 1.304 87 C CA 1.218 60.143 59.018 -0.154 0.000 2.035 87 C CB 0.473 28.189 27.740 -0.041 0.000 2.673 87 C HN 0.987 nan 8.230 nan 0.000 0.602 88 T N -0.268 114.235 114.554 -0.085 0.000 3.231 88 T HA 0.187 4.537 4.350 -0.000 0.000 0.292 88 T C -0.362 174.505 174.700 0.279 0.000 1.001 88 T CA -0.148 61.911 62.100 -0.067 0.000 0.920 88 T CB -0.272 68.577 68.868 -0.033 0.000 1.140 88 T HN 0.730 nan 8.240 nan 0.000 0.525 89 D N 1.486 122.142 120.400 0.427 0.000 2.359 89 D HA 0.597 5.237 4.640 -0.000 0.000 0.230 89 D C 1.279 177.831 176.300 0.420 0.000 1.118 89 D CA -0.401 53.820 54.000 0.368 0.000 0.844 89 D CB 1.488 42.445 40.800 0.262 0.000 1.059 89 D HN 0.194 nan 8.370 nan 0.000 0.493 90 A N 5.105 128.075 122.820 0.250 0.000 2.070 90 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 90 A C 1.911 179.469 177.584 -0.044 0.000 1.159 90 A CA 0.947 52.986 52.037 0.002 0.000 0.656 90 A CB -0.195 18.847 19.000 0.070 0.000 0.800 90 A HN 0.452 nan 8.150 nan 0.000 0.453 91 K N -0.540 119.887 120.400 0.044 0.000 2.283 91 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 91 K C 1.531 178.135 176.600 0.006 0.000 1.048 91 K CA 0.793 57.096 56.287 0.026 0.000 0.948 91 K CB -0.354 32.179 32.500 0.054 0.000 0.742 91 K HN 0.449 nan 8.250 nan 0.000 0.458 92 M N 0.117 119.732 119.600 0.026 0.000 2.476 92 M HA -0.010 4.470 4.480 -0.000 0.000 0.262 92 M C 1.966 178.199 176.300 -0.112 0.000 1.079 92 M CA 1.044 56.360 55.300 0.027 0.000 1.104 92 M CB -0.599 32.117 32.600 0.194 0.000 1.409 92 M HN 0.051 nan 8.290 nan 0.000 0.467 93 L N -0.710 120.354 121.223 -0.265 0.000 2.269 93 L HA -0.033 4.307 4.340 -0.000 0.000 0.200 93 L C 2.536 179.326 176.870 -0.133 0.000 1.069 93 L CA 0.883 55.544 54.840 -0.298 0.000 0.804 93 L CB -0.592 41.164 42.059 -0.505 0.000 0.987 93 L HN 0.303 nan 8.230 nan 0.000 0.468 94 S N -0.412 115.233 115.700 -0.093 0.000 2.423 94 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 94 S C 2.072 176.664 174.600 -0.013 0.000 1.014 94 S CA 1.119 59.299 58.200 -0.033 0.000 0.965 94 S CB -0.571 62.619 63.200 -0.017 0.000 0.785 94 S HN 0.495 nan 8.310 nan 0.000 0.495 95 S N 2.203 117.895 115.700 -0.014 0.000 2.447 95 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 95 S C 1.692 176.296 174.600 0.007 0.000 1.006 95 S CA 0.614 58.816 58.200 0.004 0.000 0.957 95 S CB -0.681 62.527 63.200 0.013 0.000 0.773 95 S HN 0.896 nan 8.310 nan 0.000 0.507 96 Q N 0.200 119.998 119.800 -0.003 0.000 2.189 96 Q HA 0.523 4.863 4.340 -0.000 0.000 0.221 96 Q C 0.932 176.950 176.000 0.030 0.000 0.848 96 Q CA 0.032 55.840 55.803 0.008 0.000 1.007 96 Q CB -0.066 28.667 28.738 -0.007 0.000 1.116 96 Q HN 0.531 nan 8.270 nan 0.000 0.481 97 G N 0.396 109.218 108.800 0.036 0.000 2.147 97 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 97 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 97 G C -0.197 174.792 174.900 0.149 0.000 1.005 97 G CA 0.153 45.299 45.100 0.076 0.000 0.713 97 G HN 0.293 nan 8.290 nan 0.000 0.515 98 V N 0.246 120.213 119.914 0.088 0.000 2.350 98 V HA 0.687 4.807 4.120 -0.000 0.000 0.285 98 V C 1.089 177.202 176.094 0.032 0.000 1.014 98 V CA 0.289 62.663 62.300 0.124 0.000 0.831 98 V CB 1.375 33.176 31.823 -0.036 0.000 1.000 98 V HN 0.649 nan 8.190 nan 0.000 0.433 99 G N 3.598 112.431 108.800 0.054 0.000 3.502 99 G HA2 0.124 4.084 3.960 -0.000 0.000 0.267 99 G HA3 0.124 4.084 3.960 -0.000 0.000 0.267 99 G C 1.113 175.969 174.900 -0.073 0.000 1.090 99 G CA 0.151 45.242 45.100 -0.015 0.000 0.795 99 G HN 0.844 nan 8.290 nan 0.000 0.535 100 I N -4.268 116.230 120.570 -0.120 0.000 2.530 100 I HA -0.010 4.160 4.170 -0.000 0.000 0.257 100 I C 1.692 177.529 176.117 -0.467 0.000 1.179 100 I CA 0.857 61.963 61.300 -0.323 0.000 1.440 100 I CB -0.063 37.670 38.000 -0.445 0.000 1.087 100 I HN 0.203 nan 8.210 nan 0.000 0.440 101 W N 1.403 122.610 121.300 -0.156 0.000 3.132 101 W HA 0.179 4.839 4.660 -0.000 0.000 0.364 101 W C 1.480 177.941 176.519 -0.097 0.000 1.129 101 W CA -0.484 56.789 57.345 -0.120 0.000 1.815 101 W CB 0.190 29.562 29.460 -0.146 0.000 1.099 101 W HN 0.050 nan 8.180 nan 0.000 0.605 102 D N -0.285 120.143 120.400 0.046 0.000 2.144 102 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 102 D C 2.400 178.709 176.300 0.014 0.000 0.984 102 D CA 1.757 55.777 54.000 0.033 0.000 0.834 102 D CB -0.824 39.974 40.800 -0.004 0.000 0.955 102 D HN 0.227 nan 8.370 nan 0.000 0.465 103 G N 0.589 109.356 108.800 -0.056 0.000 2.418 103 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 103 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 103 G C 1.433 176.234 174.900 -0.164 0.000 1.158 103 G CA 0.662 45.698 45.100 -0.107 0.000 0.771 103 G HN 0.281 nan 8.290 nan 0.000 0.545 104 N N 0.071 118.671 118.700 -0.168 0.000 2.336 104 N HA 0.185 4.925 4.740 -0.000 0.000 0.189 104 N C 1.837 177.422 175.510 0.125 0.000 1.113 104 N CA 0.575 53.438 53.050 -0.312 0.000 0.858 104 N CB 0.423 38.804 38.487 -0.176 0.000 0.970 104 N HN 0.291 nan 8.380 nan 0.000 0.471 105 G N -0.264 108.636 108.800 0.166 0.000 3.126 105 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.224 105 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.224 105 G C 0.357 175.345 174.900 0.147 0.000 1.142 105 G CA -0.273 44.935 45.100 0.180 0.000 0.759 105 G HN 0.310 nan 8.290 nan 0.000 0.550 106 S N 0.151 115.937 115.700 0.143 0.000 2.584 106 S HA 0.250 4.720 4.470 -0.000 0.000 0.270 106 S C 1.327 176.005 174.600 0.130 0.000 1.346 106 S CA -0.368 57.903 58.200 0.118 0.000 1.018 106 S CB 1.638 64.902 63.200 0.106 0.000 0.899 106 S HN -0.008 nan 8.310 nan 0.000 0.542 107 K N 1.759 122.209 120.400 0.083 0.000 2.057 107 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 107 K C 2.041 178.676 176.600 0.059 0.000 1.049 107 K CA 1.840 58.162 56.287 0.058 0.000 0.931 107 K CB -0.607 31.915 32.500 0.036 0.000 0.714 107 K HN 0.808 nan 8.250 nan 0.000 0.440 108 E N -0.154 120.092 120.200 0.076 0.000 2.038 108 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 108 E C 1.960 178.605 176.600 0.075 0.000 1.000 108 E CA 1.212 57.652 56.400 0.067 0.000 0.803 108 E CB -0.304 29.445 29.700 0.082 0.000 0.750 108 E HN 0.195 nan 8.360 nan 0.000 0.448 109 F N 1.534 121.494 119.950 0.016 0.000 2.113 109 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 109 F C 2.030 177.839 175.800 0.015 0.000 1.103 109 F CA 1.210 59.224 58.000 0.022 0.000 1.248 109 F CB -0.151 38.873 39.000 0.039 0.000 0.999 109 F HN -0.099 nan 8.300 nan 0.000 0.475 110 L N 0.071 121.346 121.223 0.087 0.000 2.012 110 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 110 L C 2.389 179.184 176.870 -0.126 0.000 1.073 110 L CA 1.962 56.789 54.840 -0.022 0.000 0.748 110 L CB -0.893 41.179 42.059 0.022 0.000 0.891 110 L HN 0.190 nan 8.230 nan 0.000 0.431 111 E N -0.062 120.087 120.200 -0.085 0.000 2.153 111 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 111 E C 2.147 178.674 176.600 -0.121 0.000 0.988 111 E CA 0.974 57.326 56.400 -0.080 0.000 0.811 111 E CB -0.046 29.630 29.700 -0.040 0.000 0.746 111 E HN 0.351 nan 8.360 nan 0.000 0.466 112 K N 1.217 121.505 120.400 -0.186 0.000 2.097 112 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 112 K C 1.729 178.159 176.600 -0.282 0.000 1.049 112 K CA 1.422 57.569 56.287 -0.233 0.000 0.933 112 K CB 0.193 32.512 32.500 -0.301 0.000 0.717 112 K HN 0.126 nan 8.250 nan 0.000 0.442 113 V N -2.631 117.057 119.914 -0.378 0.000 3.421 113 V HA 0.390 4.510 4.120 -0.000 0.000 0.316 113 V C 0.650 176.654 176.094 -0.149 0.000 1.347 113 V CA 0.155 62.281 62.300 -0.289 0.000 1.183 113 V CB -0.232 31.372 31.823 -0.364 0.000 1.092 113 V HN 0.379 nan 8.190 nan 0.000 0.433 114 G N 1.208 109.940 108.800 -0.113 0.000 2.137 114 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.237 114 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.237 114 G C 0.050 174.941 174.900 -0.014 0.000 1.002 114 G CA 0.408 45.481 45.100 -0.046 0.000 0.702 114 G HN 0.627 nan 8.290 nan 0.000 0.515 115 L N 0.570 121.746 121.223 -0.079 0.000 3.141 115 L HA 0.415 4.755 4.340 -0.000 0.000 0.263 115 L C 2.061 178.779 176.870 -0.254 0.000 1.312 115 L CA 0.170 54.906 54.840 -0.173 0.000 1.012 115 L CB 0.393 42.349 42.059 -0.171 0.000 1.408 115 L HN 0.192 nan 8.230 nan 0.000 0.559 116 G N -0.521 108.216 108.800 -0.106 0.000 2.509 116 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 116 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 116 G C 1.209 176.075 174.900 -0.057 0.000 1.124 116 G CA 0.719 45.780 45.100 -0.066 0.000 0.776 116 G HN 0.749 nan 8.290 nan 0.000 0.547 117 H N -1.094 117.978 119.070 0.003 0.000 2.555 117 H HA 0.330 4.886 4.556 -0.000 0.000 0.269 117 H C 1.189 176.527 175.328 0.017 0.000 0.988 117 H CA -0.154 55.898 56.048 0.007 0.000 1.178 117 H CB 0.105 29.868 29.762 0.002 0.000 1.373 117 H HN 0.083 nan 8.280 nan 0.000 0.588 118 R N 1.811 122.100 120.500 -0.352 0.000 2.486 118 R HA 0.292 4.632 4.340 -0.000 0.000 0.286 118 R C 0.122 176.389 176.300 -0.054 0.000 0.999 118 R CA -0.904 55.093 56.100 -0.172 0.000 0.993 118 R CB 1.528 31.691 30.300 -0.228 0.000 1.084 118 R HN 0.473 nan 8.270 nan 0.000 0.487 119 R N 0.477 120.977 120.500 -0.001 0.000 2.615 119 R HA 0.115 4.455 4.340 -0.000 0.000 0.270 119 R C -0.129 176.187 176.300 0.027 0.000 1.081 119 R CA -0.524 55.587 56.100 0.018 0.000 1.154 119 R CB 0.632 30.950 30.300 0.030 0.000 1.063 119 R HN 0.535 nan 8.270 nan 0.000 0.519 120 E N 0.318 120.539 120.200 0.035 0.000 2.452 120 E HA 0.040 4.390 4.350 -0.000 0.000 0.261 120 E C 0.520 177.159 176.600 0.064 0.000 0.987 120 E CA 1.341 57.771 56.400 0.050 0.000 0.926 120 E CB 0.210 29.938 29.700 0.047 0.000 0.934 120 E HN 0.838 nan 8.360 nan 0.000 0.452 121 G N 4.181 113.031 108.800 0.083 0.000 2.217 121 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 121 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 121 G C 0.086 175.057 174.900 0.119 0.000 0.990 121 G CA 0.187 45.348 45.100 0.101 0.000 0.627 121 G HN 0.688 nan 8.290 nan 0.000 0.522 122 D N 1.295 121.754 120.400 0.098 0.000 2.453 122 D HA 0.429 5.069 4.640 -0.000 0.000 0.223 122 D C 1.848 178.191 176.300 0.072 0.000 1.183 122 D CA -0.412 53.653 54.000 0.108 0.000 0.933 122 D CB -0.092 40.767 40.800 0.098 0.000 1.038 122 D HN 0.288 nan 8.370 nan 0.000 0.513 123 L N 2.666 123.922 121.223 0.055 0.000 2.376 123 L HA 0.177 4.517 4.340 -0.000 0.000 0.219 123 L C 1.597 178.373 176.870 -0.157 0.000 1.133 123 L CA 0.503 55.328 54.840 -0.025 0.000 0.816 123 L CB -0.713 41.301 42.059 -0.076 0.000 0.933 123 L HN 0.625 nan 8.230 nan 0.000 0.449 124 G N 0.163 108.827 108.800 -0.226 0.000 2.526 124 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.250 124 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.250 124 G C -2.629 171.588 174.900 -1.139 0.000 1.289 124 G CA -0.453 44.252 45.100 -0.659 0.000 0.947 124 G HN -0.039 nan 8.290 nan 0.000 0.517 125 P HA 0.347 nan 4.420 nan 0.000 0.226 125 P C 0.863 177.817 177.300 -0.578 0.000 1.783 125 P CA 0.551 62.883 63.100 -1.280 0.000 0.980 125 P CB -0.281 30.619 31.700 -1.333 0.000 1.967 126 V N -1.356 118.261 119.914 -0.495 0.000 3.610 126 V HA 0.170 4.290 4.120 -0.000 0.000 0.285 126 V C 1.536 177.380 176.094 -0.417 0.000 1.012 126 V CA -0.437 61.566 62.300 -0.494 0.000 0.975 126 V CB -0.850 30.650 31.823 -0.539 0.000 1.247 126 V HN 0.091 nan 8.190 nan 0.000 0.424 127 Y N 1.535 121.564 120.300 -0.450 0.000 1.788 127 Y HA -0.357 4.193 4.550 -0.000 0.000 0.174 127 Y C 2.725 178.114 175.900 -0.851 0.000 1.066 127 Y CA 3.042 60.672 58.100 -0.784 0.000 0.851 127 Y CB -1.929 35.758 38.460 -1.287 0.000 0.703 127 Y HN 0.785 nan 8.280 nan 0.000 0.602 128 G N -1.427 107.033 108.800 -0.566 0.000 2.503 128 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.221 128 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.221 128 G C 1.597 176.450 174.900 -0.079 0.000 1.131 128 G CA 1.128 46.019 45.100 -0.349 0.000 0.756 128 G HN 0.469 nan 8.290 nan 0.000 0.572 129 F N 1.050 120.886 119.950 -0.190 0.000 2.113 129 F HA -0.058 4.469 4.527 -0.000 0.000 0.297 129 F C 2.908 178.709 175.800 0.003 0.000 1.103 129 F CA 1.804 59.772 58.000 -0.054 0.000 1.248 129 F CB 0.004 38.900 39.000 -0.173 0.000 0.999 129 F HN 0.068 nan 8.300 nan 0.000 0.475 130 Q N -0.305 119.562 119.800 0.110 0.000 2.084 130 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 130 Q C 2.093 178.288 176.000 0.326 0.000 0.978 130 Q CA 1.674 57.585 55.803 0.181 0.000 0.844 130 Q CB -1.097 27.793 28.738 0.253 0.000 0.898 130 Q HN 0.533 nan 8.270 nan 0.000 0.426 131 W N 1.359 122.686 121.300 0.045 0.000 2.338 131 W HA -0.147 4.513 4.660 -0.000 0.000 0.304 131 W C 2.002 178.474 176.519 -0.079 0.000 1.212 131 W CA 1.005 58.369 57.345 0.031 0.000 1.264 131 W CB -0.284 29.197 29.460 0.036 0.000 1.142 131 W HN 0.166 nan 8.180 nan 0.000 0.512 132 R N -1.797 118.696 120.500 -0.012 0.000 2.335 132 R HA 0.091 4.431 4.340 -0.000 0.000 0.210 132 R C 0.316 176.189 176.300 -0.711 0.000 0.892 132 R CA 0.637 56.515 56.100 -0.370 0.000 1.048 132 R CB -0.471 29.507 30.300 -0.536 0.000 1.067 132 R HN 0.305 nan 8.270 nan 0.000 0.524 133 H N -0.979 117.932 119.070 -0.265 0.000 2.885 133 H HA 0.147 4.703 4.556 -0.000 0.000 0.237 133 H C -0.613 174.475 175.328 -0.399 0.000 1.229 133 H CA -1.016 54.769 56.048 -0.439 0.000 0.947 133 H CB -0.314 28.896 29.762 -0.920 0.000 2.223 133 H HN -0.069 nan 8.280 nan 0.000 0.628 134 F N 2.299 122.144 119.950 -0.174 0.000 2.612 134 F HA 0.236 4.763 4.527 -0.000 0.000 0.389 134 F C 1.508 177.301 175.800 -0.011 0.000 1.055 134 F CA 2.172 60.138 58.000 -0.056 0.000 1.232 134 F CB 0.409 39.415 39.000 0.010 0.000 1.044 134 F HN 0.556 nan 8.300 nan 0.000 0.560 135 G N 3.277 111.925 108.800 -0.252 0.000 2.258 135 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.233 135 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.233 135 G C 0.358 175.280 174.900 0.036 0.000 1.006 135 G CA -0.024 45.066 45.100 -0.017 0.000 0.620 135 G HN 1.335 nan 8.290 nan 0.000 0.511 136 A N 0.419 123.269 122.820 0.050 0.000 2.406 136 A HA 0.539 4.859 4.320 -0.000 0.000 0.243 136 A C 0.546 178.272 177.584 0.237 0.000 1.082 136 A CA 0.829 52.948 52.037 0.136 0.000 0.786 136 A CB 0.280 19.331 19.000 0.085 0.000 1.029 136 A HN 0.689 nan 8.150 nan 0.000 0.495 137 E N 0.271 120.601 120.200 0.217 0.000 2.259 137 E HA 0.245 4.595 4.350 -0.000 0.000 0.281 137 E C -1.508 175.239 176.600 0.246 0.000 1.037 137 E CA -0.173 56.335 56.400 0.180 0.000 0.854 137 E CB 0.420 30.195 29.700 0.124 0.000 1.051 137 E HN 0.554 nan 8.360 nan 0.000 0.409 138 Y N 4.019 124.293 120.300 -0.043 0.000 2.320 138 Y HA 0.126 4.676 4.550 0.000 0.000 0.334 138 Y C 0.913 176.803 175.900 -0.016 0.000 1.055 138 Y CA 0.124 58.109 58.100 -0.191 0.000 1.143 138 Y CB 1.324 39.426 38.460 -0.596 0.000 1.193 138 Y HN 0.648 nan 8.280 nan 0.000 0.477 139 T N 0.537 114.887 114.554 -0.340 0.000 3.348 139 T HA 0.258 4.608 4.350 -0.000 0.000 0.233 139 T C -0.208 174.269 174.700 -0.371 0.000 0.960 139 T CA 0.764 62.731 62.100 -0.221 0.000 1.343 139 T CB 0.020 68.797 68.868 -0.151 0.000 1.068 139 T HN 0.616 nan 8.240 nan 0.000 0.410 140 D N -0.338 119.746 120.400 -0.527 0.000 2.752 140 D HA 0.624 5.264 4.640 -0.000 0.000 0.313 140 D C 0.891 176.971 176.300 -0.366 0.000 1.225 140 D CA -0.313 53.482 54.000 -0.342 0.000 0.976 140 D CB 0.896 41.645 40.800 -0.085 0.000 1.443 140 D HN 0.324 nan 8.370 nan 0.000 0.515 141 A N -0.653 122.165 122.820 -0.004 0.000 2.168 141 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 141 A C 0.923 178.552 177.584 0.076 0.000 1.152 141 A CA 1.128 53.243 52.037 0.129 0.000 0.716 141 A CB -0.537 18.570 19.000 0.178 0.000 0.794 141 A HN 0.463 nan 8.150 nan 0.000 0.465 142 D N -0.035 120.350 120.400 -0.025 0.000 2.339 142 D HA 0.142 4.782 4.640 -0.000 0.000 0.217 142 D C 1.188 177.375 176.300 -0.189 0.000 1.050 142 D CA 0.571 54.536 54.000 -0.060 0.000 0.856 142 D CB -0.204 40.567 40.800 -0.048 0.000 0.922 142 D HN 0.372 nan 8.370 nan 0.000 0.518 143 G N 0.757 109.355 108.800 -0.337 0.000 2.630 143 G HA2 0.002 3.962 3.960 -0.000 0.000 0.236 143 G HA3 0.002 3.962 3.960 -0.000 0.000 0.236 143 G C -0.283 174.051 174.900 -0.944 0.000 1.248 143 G CA -0.200 44.474 45.100 -0.709 0.000 0.844 143 G HN -0.041 nan 8.290 nan 0.000 0.588 144 D N 0.128 120.069 120.400 -0.766 0.000 2.428 144 D HA 0.301 4.941 4.640 -0.000 0.000 0.221 144 D C -0.123 175.838 176.300 -0.566 0.000 1.123 144 D CA -0.484 53.211 54.000 -0.509 0.000 0.869 144 D CB 0.358 41.005 40.800 -0.256 0.000 1.032 144 D HN 0.294 nan 8.370 nan 0.000 0.506 145 Y N 1.985 122.188 120.300 -0.162 0.000 2.467 145 Y HA 0.215 4.765 4.550 0.000 0.000 0.250 145 Y C 1.131 176.856 175.900 -0.292 0.000 1.155 145 Y CA -0.546 57.349 58.100 -0.342 0.000 1.249 145 Y CB -0.212 37.809 38.460 -0.732 0.000 1.146 145 Y HN 0.245 nan 8.280 nan 0.000 0.524 146 K N 0.999 121.406 120.400 0.011 0.000 2.491 146 K HA 0.181 4.501 4.320 -0.000 0.000 0.279 146 K C 1.258 177.927 176.600 0.115 0.000 1.026 146 K CA 1.249 57.609 56.287 0.121 0.000 1.070 146 K CB -0.172 32.372 32.500 0.074 0.000 0.887 146 K HN 0.574 nan 8.250 nan 0.000 0.481 147 G N 3.222 112.122 108.800 0.165 0.000 2.162 147 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 147 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 147 G C -0.406 174.569 174.900 0.125 0.000 0.976 147 G CA 0.564 45.735 45.100 0.118 0.000 0.655 147 G HN 0.597 nan 8.290 nan 0.000 0.533 148 K N 0.094 120.598 120.400 0.173 0.000 2.164 148 K HA 0.623 4.943 4.320 -0.000 0.000 0.258 148 K C 0.815 177.525 176.600 0.183 0.000 0.951 148 K CA -0.118 56.258 56.287 0.148 0.000 0.844 148 K CB 1.829 34.407 32.500 0.129 0.000 1.099 148 K HN 1.353 nan 8.250 nan 0.000 0.435 149 G N 0.202 109.074 108.800 0.120 0.000 2.782 149 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.228 149 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.228 149 G C -0.763 174.197 174.900 0.100 0.000 1.372 149 G CA -0.894 44.269 45.100 0.104 0.000 0.862 149 G HN 0.377 nan 8.290 nan 0.000 0.547 150 V N 0.984 120.967 119.914 0.116 0.000 2.432 150 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 150 V C 0.297 176.406 176.094 0.025 0.000 1.043 150 V CA 0.190 62.535 62.300 0.075 0.000 0.925 150 V CB 1.652 33.521 31.823 0.077 0.000 0.985 150 V HN 0.768 nan 8.190 nan 0.000 0.466 151 D N 4.040 124.433 120.400 -0.011 0.000 2.494 151 D HA 0.174 4.814 4.640 -0.000 0.000 0.217 151 D C 1.153 177.434 176.300 -0.031 0.000 1.153 151 D CA 0.027 53.996 54.000 -0.052 0.000 0.954 151 D CB 0.955 41.722 40.800 -0.054 0.000 1.034 151 D HN 0.605 nan 8.370 nan 0.000 0.518 152 Q N 1.527 121.317 119.800 -0.017 0.000 2.084 152 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 152 Q C 1.727 177.692 176.000 -0.058 0.000 0.978 152 Q CA 0.838 56.622 55.803 -0.032 0.000 0.844 152 Q CB 0.143 28.867 28.738 -0.024 0.000 0.898 152 Q HN 0.411 nan 8.270 nan 0.000 0.426 153 L N 1.047 122.233 121.223 -0.063 0.000 2.012 153 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 153 L C 2.375 179.195 176.870 -0.084 0.000 1.073 153 L CA 2.027 56.811 54.840 -0.094 0.000 0.748 153 L CB -0.576 41.460 42.059 -0.039 0.000 0.891 153 L HN 0.144 nan 8.230 nan 0.000 0.431 154 Q N -0.600 119.169 119.800 -0.052 0.000 2.167 154 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 154 Q C 2.330 178.298 176.000 -0.054 0.000 0.970 154 Q CA 1.531 57.306 55.803 -0.047 0.000 0.855 154 Q CB -0.298 28.423 28.738 -0.027 0.000 0.911 154 Q HN 0.367 nan 8.270 nan 0.000 0.438 155 R N -0.622 119.848 120.500 -0.050 0.000 2.081 155 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 155 R C 1.956 178.221 176.300 -0.059 0.000 1.131 155 R CA 1.551 57.624 56.100 -0.045 0.000 0.960 155 R CB -0.929 29.349 30.300 -0.036 0.000 0.856 155 R HN 0.231 nan 8.270 nan 0.000 0.436 156 V N 0.952 120.818 119.914 -0.079 0.000 2.287 156 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 156 V C 2.314 178.316 176.094 -0.153 0.000 1.053 156 V CA 1.784 64.016 62.300 -0.115 0.000 1.027 156 V CB -0.461 31.250 31.823 -0.187 0.000 0.646 156 V HN 0.252 nan 8.190 nan 0.000 0.447 157 I N 0.237 120.717 120.570 -0.150 0.000 2.142 157 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 157 I C 2.352 178.415 176.117 -0.089 0.000 1.078 157 I CA 1.827 63.048 61.300 -0.131 0.000 1.343 157 I CB -1.432 36.511 38.000 -0.096 0.000 1.046 157 I HN 0.348 nan 8.210 nan 0.000 0.405 158 D N 0.582 120.941 120.400 -0.068 0.000 2.123 158 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 158 D C 2.178 178.449 176.300 -0.050 0.000 0.992 158 D CA 1.663 55.633 54.000 -0.050 0.000 0.833 158 D CB -0.325 40.452 40.800 -0.039 0.000 0.954 158 D HN 0.305 nan 8.370 nan 0.000 0.455 159 T N 0.780 115.302 114.554 -0.053 0.000 2.812 159 T HA -0.008 4.342 4.350 -0.000 0.000 0.264 159 T C 2.241 176.909 174.700 -0.054 0.000 1.042 159 T CA 0.359 62.431 62.100 -0.046 0.000 1.140 159 T CB -0.119 68.728 68.868 -0.035 0.000 0.870 159 T HN 0.150 nan 8.240 nan 0.000 0.445 160 I N 0.747 121.275 120.570 -0.070 0.000 2.286 160 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 160 I C 2.466 178.546 176.117 -0.062 0.000 1.115 160 I CA 1.400 62.657 61.300 -0.072 0.000 1.392 160 I CB -0.219 37.722 38.000 -0.099 0.000 1.065 160 I HN 0.205 nan 8.210 nan 0.000 0.418 161 K N 0.290 120.656 120.400 -0.058 0.000 2.076 161 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 161 K C 1.521 178.097 176.600 -0.041 0.000 1.051 161 K CA 1.063 57.322 56.287 -0.046 0.000 0.949 161 K CB 0.011 32.484 32.500 -0.044 0.000 0.726 161 K HN 0.312 nan 8.250 nan 0.000 0.443 162 N N -0.018 118.658 118.700 -0.040 0.000 2.294 162 N HA -0.027 4.713 4.740 -0.000 0.000 0.186 162 N C -0.126 175.363 175.510 -0.035 0.000 1.107 162 N CA 0.417 53.446 53.050 -0.034 0.000 0.884 162 N CB 0.653 39.122 38.487 -0.030 0.000 1.030 162 N HN 0.036 nan 8.380 nan 0.000 0.482 163 N N 0.644 119.320 118.700 -0.041 0.000 2.666 163 N HA 0.154 4.894 4.740 -0.000 0.000 0.253 163 N C -2.155 173.321 175.510 -0.056 0.000 1.621 163 N CA -1.219 51.806 53.050 -0.042 0.000 0.785 163 N CB 0.926 39.393 38.487 -0.033 0.000 1.332 163 N HN -0.154 nan 8.380 nan 0.000 0.514 164 P HA -0.170 nan 4.420 nan 0.000 0.217 164 P C 0.863 178.072 177.300 -0.152 0.000 1.148 164 P CA 1.469 64.506 63.100 -0.105 0.000 0.828 164 P CB -0.032 31.604 31.700 -0.107 0.000 0.783 165 T N -4.350 110.128 114.554 -0.126 0.000 3.148 165 T HA 0.001 4.351 4.350 -0.000 0.000 0.253 165 T C 0.740 175.391 174.700 -0.082 0.000 1.134 165 T CA -0.376 61.642 62.100 -0.138 0.000 1.051 165 T CB -0.733 68.081 68.868 -0.091 0.000 0.959 165 T HN 0.094 nan 8.240 nan 0.000 0.525 166 D N 1.476 121.840 120.400 -0.060 0.000 2.449 166 D HA 0.007 4.646 4.640 -0.000 0.000 0.236 166 D C 0.524 176.823 176.300 -0.002 0.000 1.149 166 D CA 0.016 54.001 54.000 -0.024 0.000 0.878 166 D CB 0.732 41.521 40.800 -0.019 0.000 1.198 166 D HN 0.295 nan 8.370 nan 0.000 0.446 167 R N 1.983 122.496 120.500 0.022 0.000 2.468 167 R HA 0.138 4.478 4.340 -0.000 0.000 0.280 167 R C 0.424 176.756 176.300 0.053 0.000 0.963 167 R CA -0.096 56.037 56.100 0.055 0.000 1.083 167 R CB 0.532 30.866 30.300 0.055 0.000 1.200 167 R HN 0.150 nan 8.270 nan 0.000 0.541 168 R N 0.364 120.886 120.500 0.037 0.000 2.652 168 R HA 0.271 4.611 4.340 -0.000 0.000 0.372 168 R C -0.267 176.063 176.300 0.051 0.000 1.104 168 R CA -0.036 56.081 56.100 0.029 0.000 1.072 168 R CB 0.334 30.634 30.300 0.001 0.000 1.367 168 R HN 0.076 nan 8.270 nan 0.000 0.577 169 I N 2.149 122.775 120.570 0.094 0.000 2.366 169 I HA 0.077 4.247 4.170 -0.000 0.000 0.302 169 I C -0.271 175.978 176.117 0.221 0.000 1.194 169 I CA 0.307 61.693 61.300 0.144 0.000 1.667 169 I CB -0.227 37.882 38.000 0.182 0.000 1.501 169 I HN -0.006 nan 8.210 nan 0.000 0.776 170 I N 5.299 125.959 120.570 0.149 0.000 2.493 170 I HA 0.384 4.554 4.170 -0.000 0.000 0.298 170 I C -0.409 175.790 176.117 0.136 0.000 0.998 170 I CA -0.934 60.465 61.300 0.166 0.000 1.137 170 I CB 1.994 40.038 38.000 0.074 0.000 1.310 170 I HN 0.218 nan 8.210 nan 0.000 0.445 171 L N 5.352 126.680 121.223 0.176 0.000 2.372 171 L HA 0.559 4.899 4.340 -0.000 0.000 0.273 171 L C -0.525 176.433 176.870 0.148 0.000 0.989 171 L CA 0.214 55.072 54.840 0.031 0.000 0.841 171 L CB 1.375 43.379 42.059 -0.092 0.000 1.225 171 L HN 0.631 nan 8.230 nan 0.000 0.414 172 S N 2.987 118.804 115.700 0.195 0.000 2.536 172 S HA 0.834 5.304 4.470 -0.000 0.000 0.287 172 S C 0.420 175.350 174.600 0.549 0.000 1.101 172 S CA 0.110 58.554 58.200 0.406 0.000 0.950 172 S CB 1.856 65.236 63.200 0.300 0.000 1.056 172 S HN 0.825 nan 8.310 nan 0.000 0.481 173 A N 3.816 127.027 122.820 0.652 0.000 2.343 173 A HA 0.276 4.596 4.320 -0.000 0.000 0.223 173 A C 0.434 178.262 177.584 0.407 0.000 1.214 173 A CA -0.478 51.879 52.037 0.534 0.000 0.900 173 A CB -0.027 19.218 19.000 0.409 0.000 0.942 173 A HN 0.828 nan 8.150 nan 0.000 0.507 174 W N 1.948 123.425 121.300 0.295 0.000 2.381 174 W HA 0.268 4.928 4.660 -0.000 0.000 0.321 174 W C -0.769 175.922 176.519 0.286 0.000 1.407 174 W CA 0.204 57.682 57.345 0.221 0.000 1.274 174 W CB 0.430 30.015 29.460 0.210 0.000 1.310 174 W HN 0.270 nan 8.180 nan 0.000 0.551 175 N N 7.646 126.135 118.700 -0.351 0.000 2.607 175 N HA 0.194 4.934 4.740 -0.000 0.000 0.271 175 N C -2.151 173.091 175.510 -0.447 0.000 1.142 175 N CA -1.632 51.283 53.050 -0.225 0.000 0.810 175 N CB 1.686 39.960 38.487 -0.355 0.000 1.306 175 N HN 0.027 nan 8.380 nan 0.000 0.536 176 P HA -0.159 nan 4.420 nan 0.000 0.217 176 P C 1.211 178.401 177.300 -0.184 0.000 1.148 176 P CA 1.263 64.214 63.100 -0.249 0.000 0.828 176 P CB 0.532 32.225 31.700 -0.011 0.000 0.783 177 K N -0.411 119.902 120.400 -0.145 0.000 2.062 177 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 177 K C 1.078 177.577 176.600 -0.169 0.000 1.051 177 K CA 1.516 57.730 56.287 -0.122 0.000 0.941 177 K CB -0.277 32.169 32.500 -0.089 0.000 0.719 177 K HN -0.021 nan 8.250 nan 0.000 0.440 178 D N 0.786 121.042 120.400 -0.241 0.000 2.347 178 D HA -0.007 4.633 4.640 -0.000 0.000 0.213 178 D C 1.771 177.898 176.300 -0.289 0.000 0.985 178 D CA 0.214 54.054 54.000 -0.268 0.000 0.879 178 D CB 0.121 40.726 40.800 -0.324 0.000 0.919 178 D HN 0.188 nan 8.370 nan 0.000 0.526 179 L N 1.529 122.561 121.223 -0.318 0.000 2.010 179 L HA -0.189 4.151 4.340 -0.000 0.000 0.219 179 L C -0.383 176.365 176.870 -0.203 0.000 1.077 179 L CA 1.618 56.269 54.840 -0.314 0.000 0.773 179 L CB -1.978 39.878 42.059 -0.338 0.000 0.892 179 L HN 0.143 nan 8.230 nan 0.000 0.436 180 P HA -0.160 nan 4.420 nan 0.000 0.225 180 P C 1.588 178.830 177.300 -0.097 0.000 1.148 180 P CA 1.416 64.458 63.100 -0.097 0.000 0.779 180 P CB 0.025 31.682 31.700 -0.071 0.000 0.780 181 L N -2.206 118.929 121.223 -0.146 0.000 2.558 181 L HA 0.167 4.507 4.340 -0.000 0.000 0.225 181 L C 1.499 178.240 176.870 -0.216 0.000 1.128 181 L CA 0.060 54.808 54.840 -0.153 0.000 0.868 181 L CB -0.422 41.514 42.059 -0.205 0.000 1.006 181 L HN -0.039 nan 8.230 nan 0.000 0.454 182 M N -0.526 118.944 119.600 -0.217 0.000 2.233 182 M HA 0.250 4.730 4.480 -0.000 0.000 0.355 182 M C 1.341 177.597 176.300 -0.073 0.000 1.191 182 M CA -0.222 54.950 55.300 -0.214 0.000 1.101 182 M CB 1.803 34.248 32.600 -0.257 0.000 1.592 182 M HN 0.014 nan 8.290 nan 0.000 0.461 183 A N 3.453 126.265 122.820 -0.013 0.000 1.972 183 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 183 A C 0.468 178.226 177.584 0.289 0.000 1.169 183 A CA 1.416 53.566 52.037 0.189 0.000 0.635 183 A CB 0.089 19.236 19.000 0.246 0.000 0.810 183 A HN 0.615 nan 8.150 nan 0.000 0.446 184 L N -1.403 119.913 121.223 0.154 0.000 2.513 184 L HA 0.528 4.867 4.340 -0.000 0.000 0.261 184 L C -2.911 173.992 176.870 0.055 0.000 0.945 184 L CA -1.906 53.049 54.840 0.193 0.000 0.848 184 L CB 2.136 44.389 42.059 0.323 0.000 1.334 184 L HN -0.152 nan 8.230 nan 0.000 0.407 185 P HA 0.321 nan 4.420 nan 0.000 0.274 185 P C -2.596 174.760 177.300 0.094 0.000 1.231 185 P CA -1.109 62.000 63.100 0.016 0.000 0.790 185 P CB -0.034 31.749 31.700 0.138 0.000 0.951 186 P HA -0.009 nan 4.420 nan 0.000 0.264 186 P C 0.180 177.705 177.300 0.375 0.000 1.193 186 P CA 0.334 63.428 63.100 -0.010 0.000 0.763 186 P CB 0.171 31.904 31.700 0.055 0.000 0.810 187 C N 1.538 121.105 119.300 0.445 0.000 2.564 187 C HA -0.008 4.452 4.460 -0.000 0.000 0.281 187 C C 1.095 176.311 174.990 0.377 0.000 1.314 187 C CA 0.391 59.654 59.018 0.409 0.000 1.706 187 C CB -1.699 26.317 27.740 0.459 0.000 2.109 187 C HN 0.679 nan 8.230 nan 0.000 0.502 188 H N 1.161 120.492 119.070 0.434 0.000 2.969 188 H HA 0.399 4.955 4.556 -0.000 0.000 0.269 188 H C 0.963 176.564 175.328 0.456 0.000 1.223 188 H CA -0.279 55.946 56.048 0.295 0.000 1.400 188 H CB -0.132 29.800 29.762 0.283 0.000 1.500 188 H HN 0.475 nan 8.280 nan 0.000 0.486 189 M N 1.863 121.697 119.600 0.391 0.000 2.492 189 M HA 0.186 4.666 4.480 -0.000 0.000 0.262 189 M C -0.516 176.149 176.300 0.609 0.000 1.090 189 M CA 0.503 56.106 55.300 0.506 0.000 1.110 189 M CB -0.083 32.765 32.600 0.412 0.000 1.407 189 M HN 0.546 nan 8.290 nan 0.000 0.470 190 F N -0.129 120.007 119.950 0.309 0.000 2.878 190 F HA 0.547 5.074 4.527 -0.000 0.000 0.322 190 F C -1.913 173.954 175.800 0.111 0.000 1.154 190 F CA -1.873 56.266 58.000 0.233 0.000 0.896 190 F CB 0.498 39.595 39.000 0.161 0.000 1.313 190 F HN 0.221 nan 8.300 nan 0.000 0.451 191 C N 1.146 120.393 119.300 -0.089 0.000 3.173 191 C HA 0.866 5.326 4.460 -0.000 0.000 0.310 191 C C -1.448 173.530 174.990 -0.019 0.000 1.306 191 C CA -0.482 58.336 59.018 -0.334 0.000 1.426 191 C CB 1.459 29.017 27.740 -0.305 0.000 1.800 191 C HN 1.314 nan 8.230 nan 0.000 0.470 192 Q N 0.820 120.531 119.800 -0.148 0.000 2.356 192 Q HA 0.733 5.073 4.340 -0.000 0.000 0.270 192 Q C -1.891 173.984 176.000 -0.208 0.000 1.058 192 Q CA -0.366 55.435 55.803 -0.003 0.000 0.802 192 Q CB 1.517 30.358 28.738 0.172 0.000 1.303 192 Q HN 0.715 nan 8.270 nan 0.000 0.444 193 F N 2.539 122.582 119.950 0.155 0.000 2.432 193 F HA 0.615 5.142 4.527 0.000 0.000 0.329 193 F C -0.524 175.407 175.800 0.219 0.000 1.076 193 F CA -0.666 57.432 58.000 0.163 0.000 1.018 193 F CB 1.316 40.375 39.000 0.097 0.000 1.201 193 F HN 0.515 nan 8.300 nan 0.000 0.489 194 F N 1.789 121.879 119.950 0.234 0.000 2.569 194 F HA 0.739 5.266 4.527 -0.000 0.000 0.312 194 F C -1.702 174.181 175.800 0.138 0.000 1.109 194 F CA -0.945 57.143 58.000 0.147 0.000 0.919 194 F CB 1.457 40.518 39.000 0.102 0.000 1.211 194 F HN 0.130 nan 8.300 nan 0.000 0.446 195 V N 4.275 123.903 119.914 -0.477 0.000 2.409 195 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 195 V C -0.480 175.361 176.094 -0.421 0.000 1.020 195 V CA -0.721 61.418 62.300 -0.268 0.000 0.848 195 V CB 1.481 33.193 31.823 -0.185 0.000 0.990 195 V HN 0.809 nan 8.190 nan 0.000 0.430 196 S N 5.705 121.360 115.700 -0.075 0.000 2.499 196 S HA 0.610 5.080 4.470 -0.000 0.000 0.279 196 S C -0.046 174.528 174.600 -0.043 0.000 1.219 196 S CA -0.498 57.704 58.200 0.004 0.000 1.062 196 S CB 0.746 64.012 63.200 0.110 0.000 0.978 196 S HN 0.506 nan 8.310 nan 0.000 0.489 197 L N 3.633 124.827 121.223 -0.048 0.000 2.452 197 L HA 0.289 4.629 4.340 -0.000 0.000 0.267 197 L C -2.082 174.777 176.870 -0.019 0.000 1.188 197 L CA -1.942 52.874 54.840 -0.039 0.000 0.821 197 L CB -0.323 41.714 42.059 -0.038 0.000 1.102 197 L HN 0.332 nan 8.230 nan 0.000 0.470 198 P HA 0.110 nan 4.420 nan 0.000 0.264 198 P C -2.350 174.947 177.300 -0.006 0.000 1.193 198 P CA -0.629 62.464 63.100 -0.010 0.000 0.763 198 P CB -0.066 31.629 31.700 -0.008 0.000 0.810 199 P HA -0.003 nan 4.420 nan 0.000 0.270 199 P C 0.657 177.958 177.300 0.002 0.000 1.227 199 P CA -0.048 63.053 63.100 0.001 0.000 0.788 199 P CB 0.469 32.170 31.700 0.002 0.000 0.926 200 A N 2.106 124.928 122.820 0.003 0.000 1.877 200 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 200 A C 1.377 178.963 177.584 0.003 0.000 1.186 200 A CA 1.889 53.928 52.037 0.003 0.000 0.620 200 A CB -1.310 17.692 19.000 0.004 0.000 0.822 200 A HN 0.709 nan 8.150 nan 0.000 0.443 201 D N 0.060 120.462 120.400 0.004 0.000 2.396 201 D HA 0.026 4.666 4.640 -0.000 0.000 0.255 201 D C -0.098 176.205 176.300 0.005 0.000 1.224 201 D CA 0.955 54.958 54.000 0.005 0.000 0.894 201 D CB -0.808 39.995 40.800 0.006 0.000 0.939 201 D HN 0.459 nan 8.370 nan 0.000 0.506 202 S N -1.363 114.340 115.700 0.004 0.000 3.572 202 S HA 0.047 4.517 4.470 -0.000 0.000 0.116 202 S C -2.437 172.165 174.600 0.002 0.000 0.834 202 S CA -0.901 57.301 58.200 0.004 0.000 0.803 202 S CB 0.179 63.383 63.200 0.006 0.000 1.335 202 S HN -0.004 nan 8.310 nan 0.000 0.650 203 P HA 0.161 nan 4.420 nan 0.000 0.242 203 P C 1.402 178.702 177.300 -0.001 0.000 1.197 203 P CA 0.831 63.930 63.100 -0.001 0.000 0.765 203 P CB -0.387 31.312 31.700 -0.002 0.000 0.936 204 G N -0.036 108.765 108.800 0.001 0.000 2.551 204 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.216 204 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.216 204 G C 0.708 175.610 174.900 0.005 0.000 1.137 204 G CA 0.044 45.145 45.100 0.002 0.000 0.798 204 G HN 0.235 nan 8.290 nan 0.000 0.536 205 S N 0.400 116.103 115.700 0.005 0.000 2.569 205 S HA 0.203 4.673 4.470 -0.000 0.000 0.274 205 S C 0.331 174.935 174.600 0.007 0.000 1.353 205 S CA 0.006 58.211 58.200 0.009 0.000 1.023 205 S CB 0.916 64.120 63.200 0.008 0.000 0.876 205 S HN 0.304 nan 8.310 nan 0.000 0.540 206 K N 1.949 122.357 120.400 0.014 0.000 2.218 206 K HA 0.281 4.601 4.320 -0.000 0.000 0.276 206 K C -2.493 174.112 176.600 0.009 0.000 1.022 206 K CA -1.544 54.752 56.287 0.014 0.000 0.946 206 K CB 0.098 32.616 32.500 0.029 0.000 1.000 206 K HN 0.308 nan 8.250 nan 0.000 0.468 207 P HA 0.013 nan 4.420 nan 0.000 0.269 207 P C -0.977 176.330 177.300 0.011 0.000 1.215 207 P CA -0.000 63.095 63.100 -0.007 0.000 0.780 207 P CB 0.527 32.214 31.700 -0.021 0.000 0.898 208 K N 1.745 122.150 120.400 0.007 0.000 2.183 208 K HA 0.424 4.744 4.320 -0.000 0.000 0.274 208 K C -0.612 176.056 176.600 0.114 0.000 1.009 208 K CA -0.789 55.522 56.287 0.039 0.000 0.888 208 K CB 0.805 33.255 32.500 -0.083 0.000 1.078 208 K HN 0.281 nan 8.250 nan 0.000 0.459 209 L N 1.857 123.179 121.223 0.166 0.000 2.296 209 L HA 0.355 4.695 4.340 -0.000 0.000 0.286 209 L C -0.870 176.179 176.870 0.299 0.000 1.023 209 L CA 0.266 55.235 54.840 0.215 0.000 0.812 209 L CB 1.643 43.798 42.059 0.162 0.000 1.223 209 L HN 0.504 nan 8.230 nan 0.000 0.421 210 S N 3.196 119.113 115.700 0.362 0.000 2.600 210 S HA 0.710 5.180 4.470 -0.000 0.000 0.300 210 S C -1.457 173.321 174.600 0.295 0.000 1.087 210 S CA -0.609 57.785 58.200 0.324 0.000 0.965 210 S CB 1.719 65.105 63.200 0.310 0.000 1.089 210 S HN 0.820 nan 8.310 nan 0.000 0.496 211 C N 3.009 122.425 119.300 0.193 0.000 2.608 211 C HA 0.744 5.204 4.460 -0.000 0.000 0.325 211 C C -1.183 173.814 174.990 0.012 0.000 1.147 211 C CA -0.630 58.383 59.018 -0.008 0.000 1.359 211 C CB -0.239 27.519 27.740 0.030 0.000 1.912 211 C HN 0.946 nan 8.230 nan 0.000 0.466 212 L N 7.680 128.812 121.223 -0.150 0.000 2.325 212 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 212 L C -0.639 176.057 176.870 -0.290 0.000 1.004 212 L CA -0.315 54.410 54.840 -0.193 0.000 0.823 212 L CB 1.373 43.344 42.059 -0.146 0.000 1.236 212 L HN 0.790 nan 8.230 nan 0.000 0.415 213 M N 4.992 124.405 119.600 -0.312 0.000 2.456 213 M HA 0.318 4.798 4.480 -0.000 0.000 0.324 213 M C -2.094 173.947 176.300 -0.431 0.000 1.124 213 M CA -0.505 54.507 55.300 -0.480 0.000 0.959 213 M CB 1.875 34.114 32.600 -0.603 0.000 1.692 213 M HN 0.674 nan 8.290 nan 0.000 0.444 214 Y N 3.289 123.185 120.300 -0.674 0.000 2.335 214 Y HA 0.424 4.974 4.550 -0.000 0.000 0.338 214 Y C -0.951 174.813 175.900 -0.228 0.000 0.977 214 Y CA -0.286 57.557 58.100 -0.429 0.000 1.114 214 Y CB 1.219 39.433 38.460 -0.409 0.000 1.182 214 Y HN 0.705 nan 8.280 nan 0.000 0.463 215 Q N 6.617 126.011 119.800 -0.678 0.000 2.341 215 Q HA 0.278 4.618 4.340 -0.000 0.000 0.268 215 Q C 0.705 176.425 176.000 -0.468 0.000 1.013 215 Q CA -0.714 54.893 55.803 -0.328 0.000 0.798 215 Q CB 1.061 29.700 28.738 -0.166 0.000 1.253 215 Q HN 0.990 nan 8.270 nan 0.000 0.457 216 R N 1.298 121.727 120.500 -0.118 0.000 2.115 216 R HA 0.060 4.400 4.340 -0.000 0.000 0.230 216 R C 0.391 176.741 176.300 0.083 0.000 1.111 216 R CA 0.770 56.890 56.100 0.033 0.000 0.976 216 R CB 0.210 30.581 30.300 0.118 0.000 0.870 216 R HN 0.269 nan 8.270 nan 0.000 0.445 217 S N -0.330 115.442 115.700 0.121 0.000 2.614 217 S HA 0.495 4.965 4.470 -0.000 0.000 0.288 217 S C -1.486 173.211 174.600 0.162 0.000 1.137 217 S CA -0.882 57.455 58.200 0.227 0.000 0.992 217 S CB 1.607 64.988 63.200 0.302 0.000 1.026 217 S HN 0.359 nan 8.310 nan 0.000 0.486 218 C N 3.796 123.097 119.300 0.002 0.000 2.383 218 C HA 0.493 4.953 4.460 -0.000 0.000 0.330 218 C C -0.435 174.241 174.990 -0.523 0.000 1.168 218 C CA -1.210 57.713 59.018 -0.159 0.000 1.374 218 C CB 0.554 28.203 27.740 -0.152 0.000 2.014 218 C HN 0.877 nan 8.230 nan 0.000 0.439 219 D N 2.373 122.679 120.400 -0.157 0.000 2.422 219 D HA 0.189 4.829 4.640 -0.000 0.000 0.227 219 D C 0.834 177.188 176.300 0.091 0.000 1.190 219 D CA -0.217 53.789 54.000 0.010 0.000 0.905 219 D CB 0.597 41.603 40.800 0.343 0.000 1.034 219 D HN 0.463 nan 8.370 nan 0.000 0.507 220 L N 3.397 124.638 121.223 0.031 0.000 2.079 220 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 220 L C 2.495 179.543 176.870 0.296 0.000 1.081 220 L CA 1.901 56.834 54.840 0.155 0.000 0.752 220 L CB -0.278 41.791 42.059 0.018 0.000 0.896 220 L HN 0.566 nan 8.230 nan 0.000 0.433 221 G N -0.926 108.045 108.800 0.285 0.000 2.414 221 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 221 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 221 G C 1.544 176.534 174.900 0.150 0.000 1.188 221 G CA 0.861 46.088 45.100 0.212 0.000 0.783 221 G HN 0.290 nan 8.290 nan 0.000 0.537 222 L N -0.268 121.047 121.223 0.153 0.000 2.362 222 L HA 0.257 4.597 4.340 -0.000 0.000 0.204 222 L C 3.065 179.970 176.870 0.059 0.000 1.060 222 L CA 0.703 55.582 54.840 0.065 0.000 0.827 222 L CB -0.331 41.731 42.059 0.004 0.000 1.027 222 L HN 0.315 nan 8.230 nan 0.000 0.474 223 G N -0.101 108.758 108.800 0.097 0.000 2.404 223 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.214 223 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.214 223 G C 1.553 176.569 174.900 0.193 0.000 1.189 223 G CA 0.736 45.895 45.100 0.098 0.000 0.789 223 G HN 0.077 nan 8.290 nan 0.000 0.533 224 V N 2.262 122.307 119.914 0.218 0.000 2.317 224 V HA -0.161 3.959 4.120 -0.000 0.000 0.251 224 V C 0.321 176.543 176.094 0.213 0.000 1.065 224 V CA 2.405 64.858 62.300 0.254 0.000 1.049 224 V CB -1.193 30.851 31.823 0.367 0.000 0.651 224 V HN 0.302 nan 8.190 nan 0.000 0.450 225 P HA -0.122 nan 4.420 nan 0.000 0.216 225 P C 1.587 178.927 177.300 0.067 0.000 1.150 225 P CA 1.456 64.571 63.100 0.024 0.000 0.837 225 P CB -0.093 31.637 31.700 0.049 0.000 0.786 226 F N -0.195 119.731 119.950 -0.040 0.000 2.128 226 F HA -0.101 4.426 4.527 -0.000 0.000 0.295 226 F C 2.007 177.774 175.800 -0.054 0.000 1.100 226 F CA 1.508 59.469 58.000 -0.065 0.000 1.260 226 F CB -1.448 37.526 39.000 -0.043 0.000 1.009 226 F HN -0.103 nan 8.300 nan 0.000 0.476 227 N N 0.337 119.163 118.700 0.210 0.000 2.104 227 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 227 N C 1.898 177.487 175.510 0.131 0.000 1.024 227 N CA 1.542 54.691 53.050 0.165 0.000 0.853 227 N CB -0.263 38.336 38.487 0.186 0.000 1.008 227 N HN 0.190 nan 8.380 nan 0.000 0.424 228 I N 0.736 121.360 120.570 0.090 0.000 2.142 228 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 228 I C 2.417 178.376 176.117 -0.262 0.000 1.078 228 I CA 0.999 62.310 61.300 0.019 0.000 1.343 228 I CB -0.378 37.569 38.000 -0.089 0.000 1.046 228 I HN 0.186 nan 8.210 nan 0.000 0.405 229 A N -0.389 122.260 122.820 -0.285 0.000 1.930 229 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 229 A C 2.470 179.870 177.584 -0.306 0.000 1.175 229 A CA 2.063 53.886 52.037 -0.355 0.000 0.627 229 A CB -0.742 18.011 19.000 -0.412 0.000 0.815 229 A HN 0.394 nan 8.150 nan 0.000 0.443 230 S N -1.508 114.046 115.700 -0.243 0.000 2.351 230 S HA -0.197 4.273 4.470 -0.000 0.000 0.220 230 S C 1.901 176.318 174.600 -0.305 0.000 1.035 230 S CA 1.740 59.803 58.200 -0.229 0.000 1.031 230 S CB -0.543 62.574 63.200 -0.138 0.000 0.928 230 S HN 0.611 nan 8.310 nan 0.000 0.433 231 Y N 1.547 121.644 120.300 -0.338 0.000 2.352 231 Y HA 0.061 4.611 4.550 0.000 0.000 0.292 231 Y C 2.583 178.139 175.900 -0.573 0.000 1.136 231 Y CA 0.794 58.619 58.100 -0.459 0.000 1.227 231 Y CB -0.561 37.490 38.460 -0.681 0.000 0.991 231 Y HN 0.384 nan 8.280 nan 0.000 0.545 232 A N -0.027 122.461 122.820 -0.554 0.000 1.873 232 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 232 A C 2.187 179.766 177.584 -0.008 0.000 1.186 232 A CA 1.438 53.288 52.037 -0.311 0.000 0.616 232 A CB -0.999 17.840 19.000 -0.269 0.000 0.823 232 A HN 0.457 nan 8.150 nan 0.000 0.442 233 L N -1.015 120.192 121.223 -0.027 0.000 2.046 233 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 233 L C 2.543 179.506 176.870 0.154 0.000 1.077 233 L CA 1.084 55.998 54.840 0.123 0.000 0.747 233 L CB -0.513 41.558 42.059 0.020 0.000 0.896 233 L HN 0.465 nan 8.230 nan 0.000 0.432 234 L N -0.469 120.766 121.223 0.020 0.000 2.042 234 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 234 L C 2.423 179.345 176.870 0.086 0.000 1.076 234 L CA 2.096 56.951 54.840 0.026 0.000 0.749 234 L CB -0.785 41.252 42.059 -0.038 0.000 0.893 234 L HN 0.149 nan 8.230 nan 0.000 0.432 235 T N -1.375 113.256 114.554 0.128 0.000 2.746 235 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 235 T C 1.791 176.538 174.700 0.078 0.000 1.039 235 T CA 1.489 63.683 62.100 0.157 0.000 1.142 235 T CB -0.445 68.506 68.868 0.139 0.000 0.866 235 T HN 0.467 nan 8.240 nan 0.000 0.444 236 H N 0.702 119.860 119.070 0.146 0.000 2.353 236 H HA 0.063 4.619 4.556 -0.000 0.000 0.300 236 H C 2.393 177.922 175.328 0.335 0.000 1.090 236 H CA 1.310 57.498 56.048 0.233 0.000 1.327 236 H CB -0.305 29.569 29.762 0.186 0.000 1.383 236 H HN 0.370 nan 8.280 nan 0.000 0.508 237 M N -0.038 119.750 119.600 0.314 0.000 2.065 237 M HA -0.158 4.322 4.480 -0.000 0.000 0.259 237 M C 2.543 178.828 176.300 -0.024 0.000 1.069 237 M CA 1.542 56.792 55.300 -0.083 0.000 1.110 237 M CB -0.282 31.998 32.600 -0.534 0.000 1.328 237 M HN 0.114 nan 8.290 nan 0.000 0.405 238 I N 0.070 120.615 120.570 -0.042 0.000 2.286 238 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 238 I C 2.704 178.805 176.117 -0.027 0.000 1.115 238 I CA 1.137 62.383 61.300 -0.090 0.000 1.392 238 I CB -0.586 37.265 38.000 -0.248 0.000 1.065 238 I HN 0.280 nan 8.210 nan 0.000 0.418 239 A N 0.729 123.574 122.820 0.042 0.000 1.908 239 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 239 A C 2.257 179.892 177.584 0.084 0.000 1.181 239 A CA 1.663 53.744 52.037 0.073 0.000 0.627 239 A CB -0.809 18.263 19.000 0.120 0.000 0.818 239 A HN 0.386 nan 8.150 nan 0.000 0.445 240 L N -0.105 121.190 121.223 0.120 0.000 2.017 240 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 240 L C 2.059 178.915 176.870 -0.024 0.000 1.073 240 L CA 1.753 56.617 54.840 0.041 0.000 0.745 240 L CB -0.380 41.605 42.059 -0.123 0.000 0.894 240 L HN 0.356 nan 8.230 nan 0.000 0.432 241 I N -0.411 120.156 120.570 -0.006 0.000 2.493 241 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 241 I C 2.004 178.100 176.117 -0.036 0.000 1.160 241 I CA 1.659 62.942 61.300 -0.029 0.000 1.445 241 I CB -1.994 36.011 38.000 0.007 0.000 1.086 241 I HN 0.522 nan 8.210 nan 0.000 0.433 242 T N -3.594 110.942 114.554 -0.030 0.000 3.105 242 T HA 0.105 4.455 4.350 -0.000 0.000 0.253 242 T C 0.438 175.126 174.700 -0.020 0.000 1.047 242 T CA -0.225 61.853 62.100 -0.036 0.000 0.944 242 T CB 0.009 68.844 68.868 -0.054 0.000 1.016 242 T HN 0.145 nan 8.240 nan 0.000 0.544 243 D N 2.035 122.431 120.400 -0.007 0.000 2.772 243 D HA -0.128 4.512 4.640 -0.000 0.000 0.233 243 D C 0.290 176.600 176.300 0.016 0.000 1.143 243 D CA 1.593 55.596 54.000 0.005 0.000 0.700 243 D CB -1.758 39.038 40.800 -0.007 0.000 1.076 243 D HN 0.805 nan 8.370 nan 0.000 0.430 244 T N -3.120 111.450 114.554 0.027 0.000 2.949 244 T HA 0.633 4.983 4.350 -0.000 0.000 0.287 244 T C -0.110 174.631 174.700 0.068 0.000 1.034 244 T CA -0.963 61.159 62.100 0.037 0.000 1.018 244 T CB 2.987 71.871 68.868 0.028 0.000 1.135 244 T HN -0.034 nan 8.240 nan 0.000 0.532 245 E N 2.218 122.463 120.200 0.074 0.000 2.133 245 E HA 0.424 4.774 4.350 -0.000 0.000 0.274 245 E C -2.585 174.083 176.600 0.113 0.000 0.930 245 E CA -2.762 53.696 56.400 0.098 0.000 0.770 245 E CB 1.088 30.840 29.700 0.087 0.000 1.104 245 E HN 0.392 nan 8.360 nan 0.000 0.403 246 P HA 0.006 nan 4.420 nan 0.000 0.265 246 P C -0.643 176.741 177.300 0.141 0.000 1.193 246 P CA 0.417 63.541 63.100 0.039 0.000 0.765 246 P CB 1.214 32.781 31.700 -0.222 0.000 0.823 247 H N 2.092 121.198 119.070 0.060 0.000 2.247 247 H HA 0.345 4.901 4.556 -0.000 0.000 0.267 247 H C -0.159 175.229 175.328 0.100 0.000 0.952 247 H CA 0.563 56.662 56.048 0.085 0.000 1.250 247 H CB 0.908 30.733 29.762 0.105 0.000 1.441 247 H HN 0.495 nan 8.280 nan 0.000 0.553 248 E N -0.440 119.745 120.200 -0.026 0.000 2.366 248 E HA 0.308 4.658 4.350 -0.000 0.000 0.278 248 E C -1.855 174.835 176.600 0.150 0.000 0.923 248 E CA -0.997 55.366 56.400 -0.061 0.000 0.761 248 E CB 1.961 31.528 29.700 -0.223 0.000 1.231 248 E HN 0.113 nan 8.360 nan 0.000 0.443 249 F N 4.564 124.541 119.950 0.044 0.000 2.493 249 F HA 0.579 5.106 4.527 0.000 0.000 0.329 249 F C -1.732 174.133 175.800 0.108 0.000 1.126 249 F CA -0.897 57.153 58.000 0.084 0.000 0.937 249 F CB 0.750 39.827 39.000 0.128 0.000 1.146 249 F HN 0.317 nan 8.300 nan 0.000 0.442 250 I N 6.773 126.921 120.570 -0.705 0.000 2.433 250 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 250 I C -1.371 174.207 176.117 -0.899 0.000 1.001 250 I CA -0.778 60.136 61.300 -0.642 0.000 1.119 250 I CB 1.770 39.582 38.000 -0.312 0.000 1.289 250 I HN 0.521 nan 8.210 nan 0.000 0.438 251 L N 6.033 126.865 121.223 -0.652 0.000 2.342 251 L HA 0.601 4.941 4.340 -0.000 0.000 0.276 251 L C -0.736 175.921 176.870 -0.356 0.000 0.997 251 L CA -0.472 54.086 54.840 -0.470 0.000 0.838 251 L CB 1.303 43.206 42.059 -0.260 0.000 1.224 251 L HN 0.631 nan 8.230 nan 0.000 0.416 252 Q N 4.916 124.521 119.800 -0.324 0.000 2.290 252 Q HA 0.654 4.994 4.340 -0.000 0.000 0.259 252 Q C -1.351 174.347 176.000 -0.503 0.000 0.941 252 Q CA -0.033 55.591 55.803 -0.298 0.000 0.912 252 Q CB 1.398 30.093 28.738 -0.071 0.000 1.244 252 Q HN 0.739 nan 8.270 nan 0.000 0.441 253 M N 2.511 121.816 119.600 -0.493 0.000 2.472 253 M HA 0.564 5.044 4.480 -0.000 0.000 0.331 253 M C 0.617 176.613 176.300 -0.507 0.000 1.170 253 M CA -0.559 54.418 55.300 -0.538 0.000 1.009 253 M CB 1.971 34.326 32.600 -0.409 0.000 1.672 253 M HN 0.847 nan 8.290 nan 0.000 0.453 254 G N -0.117 108.416 108.800 -0.445 0.000 2.593 254 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.212 254 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.212 254 G C -0.247 174.692 174.900 0.066 0.000 1.934 254 G CA -0.019 44.992 45.100 -0.149 0.000 0.861 254 G HN 0.691 nan 8.290 nan 0.000 0.629 255 D N 1.953 122.502 120.400 0.247 0.000 2.402 255 D HA 0.443 5.083 4.640 -0.000 0.000 0.235 255 D C -0.115 176.303 176.300 0.196 0.000 1.226 255 D CA -0.189 53.990 54.000 0.299 0.000 0.918 255 D CB 0.596 41.562 40.800 0.276 0.000 1.043 255 D HN 0.247 nan 8.370 nan 0.000 0.506 256 A N 5.727 128.597 122.820 0.083 0.000 2.252 256 A HA 0.454 4.774 4.320 -0.000 0.000 0.309 256 A C -0.212 177.366 177.584 -0.010 0.000 1.285 256 A CA -0.550 51.449 52.037 -0.063 0.000 0.900 256 A CB 0.395 19.330 19.000 -0.109 0.000 1.157 256 A HN 0.734 nan 8.150 nan 0.000 0.536 257 H N -0.248 118.798 119.070 -0.040 0.000 2.946 257 H HA 0.738 5.294 4.556 -0.000 0.000 0.365 257 H C -1.874 173.408 175.328 -0.077 0.000 1.197 257 H CA -1.206 54.788 56.048 -0.091 0.000 1.131 257 H CB 1.351 30.998 29.762 -0.191 0.000 1.849 257 H HN 0.266 nan 8.280 nan 0.000 0.555 258 V N 2.399 122.332 119.914 0.031 0.000 2.444 258 V HA 0.146 4.266 4.120 -0.000 0.000 0.294 258 V C -0.712 175.387 176.094 0.008 0.000 1.022 258 V CA -0.728 61.611 62.300 0.066 0.000 0.850 258 V CB 0.792 32.656 31.823 0.069 0.000 0.992 258 V HN 0.609 nan 8.190 nan 0.000 0.426 259 Y N 4.404 124.720 120.300 0.027 0.000 2.578 259 Y HA 0.127 4.677 4.550 0.000 0.000 0.339 259 Y C 1.904 177.750 175.900 -0.090 0.000 1.231 259 Y CA -0.052 57.964 58.100 -0.140 0.000 1.461 259 Y CB 0.638 38.790 38.460 -0.513 0.000 1.323 259 Y HN 0.529 nan 8.280 nan 0.000 0.590 260 R N 1.268 121.814 120.500 0.077 0.000 2.103 260 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 260 R C 1.018 177.367 176.300 0.082 0.000 1.142 260 R CA 1.730 57.868 56.100 0.063 0.000 0.960 260 R CB -0.816 29.513 30.300 0.048 0.000 0.858 260 R HN 0.803 nan 8.270 nan 0.000 0.439 261 D N -0.827 119.619 120.400 0.076 0.000 2.324 261 D HA -0.081 4.559 4.640 -0.000 0.000 0.235 261 D C 0.973 177.430 176.300 0.262 0.000 1.095 261 D CA 0.517 54.586 54.000 0.114 0.000 0.871 261 D CB -0.466 40.382 40.800 0.079 0.000 0.906 261 D HN 0.474 nan 8.370 nan 0.000 0.522 262 H N -0.918 118.219 119.070 0.112 0.000 2.750 262 H HA 0.149 4.705 4.556 -0.000 0.000 0.263 262 H C 1.924 177.296 175.328 0.073 0.000 0.964 262 H CA -0.152 55.956 56.048 0.100 0.000 1.205 262 H CB 1.113 30.964 29.762 0.149 0.000 1.454 262 H HN -0.051 nan 8.280 nan 0.000 0.503 263 V N 1.545 121.570 119.914 0.185 0.000 2.231 263 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 263 V C 2.233 178.371 176.094 0.074 0.000 1.054 263 V CA 1.896 64.259 62.300 0.106 0.000 1.015 263 V CB -0.247 31.619 31.823 0.073 0.000 0.638 263 V HN 0.443 nan 8.190 nan 0.000 0.444 264 E N -0.570 119.671 120.200 0.068 0.000 2.051 264 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 264 E C 0.376 176.997 176.600 0.036 0.000 0.991 264 E CA 1.648 58.074 56.400 0.043 0.000 0.799 264 E CB -1.766 27.956 29.700 0.038 0.000 0.748 264 E HN 0.510 nan 8.360 nan 0.000 0.449 265 P HA -0.091 nan 4.420 nan 0.000 0.217 265 P C 1.615 178.926 177.300 0.018 0.000 1.150 265 P CA 0.943 64.057 63.100 0.022 0.000 0.832 265 P CB -0.053 31.654 31.700 0.012 0.000 0.787 266 L N -0.787 120.458 121.223 0.036 0.000 2.141 266 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 266 L C 2.238 179.117 176.870 0.015 0.000 1.094 266 L CA 1.399 56.260 54.840 0.035 0.000 0.763 266 L CB -0.656 41.435 42.059 0.052 0.000 0.908 266 L HN -0.034 nan 8.230 nan 0.000 0.437 267 K N -0.533 119.874 120.400 0.012 0.000 2.152 267 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 267 K C 2.041 178.627 176.600 -0.023 0.000 1.048 267 K CA 1.720 58.005 56.287 -0.004 0.000 0.933 267 K CB -0.238 32.262 32.500 0.000 0.000 0.721 267 K HN 0.276 nan 8.250 nan 0.000 0.447 268 T N 1.020 115.559 114.554 -0.025 0.000 2.777 268 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 268 T C 1.868 176.518 174.700 -0.083 0.000 1.040 268 T CA 1.199 63.268 62.100 -0.052 0.000 1.141 268 T CB -0.071 68.773 68.868 -0.040 0.000 0.868 268 T HN 0.322 nan 8.240 nan 0.000 0.444 269 Q N 0.365 120.135 119.800 -0.050 0.000 2.119 269 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 269 Q C 2.143 178.102 176.000 -0.069 0.000 0.972 269 Q CA 0.959 56.729 55.803 -0.055 0.000 0.847 269 Q CB -0.291 28.464 28.738 0.029 0.000 0.903 269 Q HN 0.484 nan 8.270 nan 0.000 0.433 270 L N 0.543 121.744 121.223 -0.037 0.000 2.265 270 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 270 L C 1.685 178.523 176.870 -0.053 0.000 1.117 270 L CA 1.047 55.873 54.840 -0.024 0.000 0.782 270 L CB -0.235 41.818 42.059 -0.010 0.000 0.914 270 L HN 0.279 nan 8.230 nan 0.000 0.441 271 E N -0.216 119.920 120.200 -0.107 0.000 2.435 271 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 271 E C 0.397 176.858 176.600 -0.233 0.000 1.029 271 E CA 0.020 56.337 56.400 -0.137 0.000 0.865 271 E CB 0.253 29.866 29.700 -0.145 0.000 0.833 271 E HN 0.444 nan 8.360 nan 0.000 0.510 272 R N 1.467 121.771 120.500 -0.327 0.000 2.404 272 R HA 0.216 4.556 4.340 -0.000 0.000 0.291 272 R C -0.052 176.082 176.300 -0.276 0.000 1.025 272 R CA -0.285 55.475 56.100 -0.566 0.000 0.991 272 R CB 1.101 30.818 30.300 -0.973 0.000 1.053 272 R HN 0.022 nan 8.270 nan 0.000 0.479 273 E N 4.031 124.148 120.200 -0.138 0.000 2.200 273 E HA 0.211 4.561 4.350 -0.000 0.000 0.283 273 E C -2.217 174.439 176.600 0.093 0.000 1.015 273 E CA -2.209 54.215 56.400 0.040 0.000 0.819 273 E CB 0.964 30.749 29.700 0.141 0.000 1.081 273 E HN 0.209 nan 8.360 nan 0.000 0.397 274 P HA 0.053 nan 4.420 nan 0.000 0.267 274 P C -1.030 176.107 177.300 -0.271 0.000 1.200 274 P CA -0.064 62.782 63.100 -0.424 0.000 0.772 274 P CB 0.598 31.548 31.700 -1.250 0.000 0.855 275 R N 1.381 121.785 120.500 -0.161 0.000 2.643 275 R HA 0.347 4.687 4.340 -0.000 0.000 0.272 275 R C -0.244 176.079 176.300 0.037 0.000 0.995 275 R CA -0.637 55.424 56.100 -0.064 0.000 1.032 275 R CB 0.174 30.413 30.300 -0.102 0.000 1.126 275 R HN 0.391 nan 8.270 nan 0.000 0.505 276 D N 1.436 121.878 120.400 0.071 0.000 2.488 276 D HA -0.042 4.598 4.640 -0.000 0.000 0.238 276 D C -0.010 176.374 176.300 0.141 0.000 1.138 276 D CA 0.633 54.679 54.000 0.077 0.000 0.873 276 D CB 0.256 41.082 40.800 0.044 0.000 1.183 276 D HN 0.113 nan 8.370 nan 0.000 0.458 277 F N 2.723 122.754 119.950 0.135 0.000 2.545 277 F HA 0.127 4.654 4.527 -0.000 0.000 0.348 277 F C -1.079 174.752 175.800 0.052 0.000 1.163 277 F CA -1.660 56.396 58.000 0.094 0.000 1.331 277 F CB -0.485 38.533 39.000 0.030 0.000 1.138 277 F HN 0.170 nan 8.300 nan 0.000 0.602 278 P HA 0.219 nan 4.420 nan 0.000 0.277 278 P C -1.253 176.054 177.300 0.012 0.000 1.271 278 P CA -0.532 62.634 63.100 0.111 0.000 0.795 278 P CB 1.178 32.925 31.700 0.079 0.000 1.101 279 K N -0.198 120.177 120.400 -0.041 0.000 2.267 279 K HA 0.548 4.868 4.320 -0.000 0.000 0.246 279 K C -0.733 175.743 176.600 -0.206 0.000 0.954 279 K CA -0.982 55.243 56.287 -0.104 0.000 0.824 279 K CB 1.502 33.964 32.500 -0.063 0.000 1.167 279 K HN 0.269 nan 8.250 nan 0.000 0.431 280 L N 2.030 123.050 121.223 -0.337 0.000 2.317 280 L HA 0.448 4.788 4.340 -0.000 0.000 0.281 280 L C -1.218 175.326 176.870 -0.543 0.000 1.024 280 L CA -0.038 54.496 54.840 -0.509 0.000 0.810 280 L CB 0.856 42.432 42.059 -0.805 0.000 1.240 280 L HN 0.397 nan 8.230 nan 0.000 0.427 281 K N 3.792 123.874 120.400 -0.530 0.000 2.435 281 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 281 K C -1.707 174.596 176.600 -0.495 0.000 0.954 281 K CA -0.262 55.761 56.287 -0.439 0.000 0.820 281 K CB 1.617 34.003 32.500 -0.189 0.000 1.292 281 K HN 0.624 nan 8.250 nan 0.000 0.436 282 W N -0.001 121.250 121.300 -0.081 0.000 2.469 282 W HA 0.404 5.064 4.660 -0.000 0.000 0.320 282 W C 1.082 177.556 176.519 -0.076 0.000 1.086 282 W CA -0.752 56.530 57.345 -0.106 0.000 1.211 282 W CB 1.485 30.882 29.460 -0.106 0.000 1.298 282 W HN 0.780 nan 8.180 nan 0.000 0.525 283 A N 3.194 126.134 122.820 0.201 0.000 2.119 283 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 283 A C 0.860 178.484 177.584 0.066 0.000 1.152 283 A CA 0.731 52.829 52.037 0.101 0.000 0.708 283 A CB -0.097 18.956 19.000 0.089 0.000 0.805 283 A HN 0.666 nan 8.150 nan 0.000 0.460 284 R N -0.923 119.611 120.500 0.056 0.000 2.888 284 R HA 0.487 4.827 4.340 -0.000 0.000 0.264 284 R C -0.334 175.929 176.300 -0.062 0.000 1.045 284 R CA -0.069 56.014 56.100 -0.028 0.000 0.962 284 R CB 1.537 31.781 30.300 -0.094 0.000 1.210 284 R HN 0.315 nan 8.270 nan 0.000 0.479 285 S N -0.207 115.438 115.700 -0.093 0.000 2.669 285 S HA 0.143 4.613 4.470 -0.000 0.000 0.270 285 S C 1.005 175.479 174.600 -0.210 0.000 1.225 285 S CA -0.694 57.441 58.200 -0.108 0.000 0.991 285 S CB 1.621 64.779 63.200 -0.071 0.000 0.987 285 S HN 0.769 nan 8.310 nan 0.000 0.552 286 K N 0.517 120.799 120.400 -0.196 0.000 2.063 286 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 286 K C 1.571 178.044 176.600 -0.212 0.000 1.048 286 K CA 1.971 58.113 56.287 -0.242 0.000 0.928 286 K CB -0.400 32.007 32.500 -0.155 0.000 0.713 286 K HN 0.677 nan 8.250 nan 0.000 0.442 287 E N 0.959 121.073 120.200 -0.144 0.000 2.077 287 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 287 E C 1.866 178.387 176.600 -0.132 0.000 0.989 287 E CA 1.666 57.996 56.400 -0.117 0.000 0.800 287 E CB -0.058 29.594 29.700 -0.080 0.000 0.746 287 E HN 0.453 nan 8.360 nan 0.000 0.452 288 E N 0.130 120.244 120.200 -0.144 0.000 2.047 288 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 288 E C 2.153 178.634 176.600 -0.199 0.000 0.987 288 E CA 0.893 57.208 56.400 -0.142 0.000 0.799 288 E CB -0.167 29.460 29.700 -0.123 0.000 0.752 288 E HN 0.261 nan 8.360 nan 0.000 0.449 289 I N -0.014 120.369 120.570 -0.311 0.000 2.315 289 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 289 I C 2.041 177.954 176.117 -0.341 0.000 1.117 289 I CA 1.069 62.094 61.300 -0.458 0.000 1.404 289 I CB -0.484 36.989 38.000 -0.878 0.000 1.071 289 I HN 0.350 nan 8.210 nan 0.000 0.419 290 G N 1.292 109.934 108.800 -0.264 0.000 5.426 290 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.297 290 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.297 290 G C 0.036 174.849 174.900 -0.145 0.000 1.422 290 G CA 0.583 45.581 45.100 -0.168 0.000 0.938 290 G HN 0.536 nan 8.290 nan 0.000 0.754 291 D N -1.059 119.267 120.400 -0.124 0.000 2.798 291 D HA 0.626 5.266 4.640 -0.000 0.000 0.308 291 D C 0.970 177.302 176.300 0.053 0.000 1.187 291 D CA -0.255 53.719 54.000 -0.043 0.000 1.033 291 D CB 0.083 40.874 40.800 -0.015 0.000 1.445 291 D HN 0.537 nan 8.370 nan 0.000 0.550 292 I N -0.019 120.627 120.570 0.127 0.000 2.530 292 I HA -0.124 4.046 4.170 -0.000 0.000 0.257 292 I C 0.559 176.840 176.117 0.274 0.000 1.179 292 I CA 1.459 62.903 61.300 0.240 0.000 1.440 292 I CB -0.318 37.739 38.000 0.095 0.000 1.087 292 I HN 0.300 nan 8.210 nan 0.000 0.440 293 D N -0.367 120.134 120.400 0.167 0.000 2.339 293 D HA 0.145 4.785 4.640 -0.000 0.000 0.217 293 D C 1.762 178.143 176.300 0.135 0.000 1.050 293 D CA 0.703 54.795 54.000 0.153 0.000 0.856 293 D CB 0.244 41.102 40.800 0.097 0.000 0.922 293 D HN 0.456 nan 8.370 nan 0.000 0.518 294 G N -0.110 108.746 108.800 0.092 0.000 3.233 294 G HA2 0.088 4.048 3.960 -0.000 0.000 0.234 294 G HA3 0.088 4.048 3.960 -0.000 0.000 0.234 294 G C 0.242 175.101 174.900 -0.069 0.000 1.137 294 G CA -0.349 44.733 45.100 -0.030 0.000 0.763 294 G HN -0.017 nan 8.290 nan 0.000 0.549 295 F N 1.117 121.067 119.950 0.000 0.000 2.418 295 F HA 0.488 5.015 4.527 0.000 0.000 0.341 295 F C 0.817 176.699 175.800 0.137 0.000 1.120 295 F CA -0.001 58.023 58.000 0.039 0.000 1.232 295 F CB 1.208 40.270 39.000 0.103 0.000 1.175 295 F HN -0.207 nan 8.300 nan 0.000 0.569 296 K N 0.991 121.609 120.400 0.363 0.000 2.385 296 K HA 0.422 4.742 4.320 -0.000 0.000 0.248 296 K C 0.386 177.233 176.600 0.411 0.000 0.955 296 K CA -0.876 55.586 56.287 0.292 0.000 0.816 296 K CB 2.402 35.000 32.500 0.163 0.000 1.250 296 K HN 0.289 nan 8.250 nan 0.000 0.434 297 V N 1.749 121.819 119.914 0.260 0.000 2.278 297 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 297 V C 1.993 178.268 176.094 0.301 0.000 1.062 297 V CA 2.055 64.474 62.300 0.198 0.000 1.038 297 V CB -0.572 31.275 31.823 0.041 0.000 0.646 297 V HN 0.854 nan 8.190 nan 0.000 0.447 298 E N -0.193 120.138 120.200 0.218 0.000 2.472 298 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 298 E C 1.329 178.062 176.600 0.222 0.000 1.046 298 E CA 1.075 57.583 56.400 0.181 0.000 0.871 298 E CB -0.508 29.259 29.700 0.112 0.000 0.806 298 E HN 0.596 nan 8.360 nan 0.000 0.533 299 D N 0.473 121.065 120.400 0.319 0.000 2.224 299 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 299 D C -0.118 176.352 176.300 0.283 0.000 0.965 299 D CA 0.435 54.593 54.000 0.262 0.000 0.852 299 D CB -0.151 40.769 40.800 0.199 0.000 0.947 299 D HN 0.151 nan 8.370 nan 0.000 0.494 300 F N 1.182 121.271 119.950 0.231 0.000 2.439 300 F HA 0.155 4.682 4.527 -0.000 0.000 0.356 300 F C 0.416 176.177 175.800 -0.064 0.000 1.161 300 F CA -0.447 57.582 58.000 0.047 0.000 1.151 300 F CB 0.630 39.628 39.000 -0.003 0.000 1.222 300 F HN -0.389 nan 8.300 nan 0.000 0.558 301 V N 5.318 125.216 119.914 -0.027 0.000 2.304 301 V HA 0.229 4.349 4.120 -0.000 0.000 0.269 301 V C -0.093 175.930 176.094 -0.118 0.000 1.036 301 V CA -0.690 61.582 62.300 -0.046 0.000 0.840 301 V CB 0.949 32.745 31.823 -0.045 0.000 1.036 301 V HN 0.381 nan 8.190 nan 0.000 0.466 302 V N 6.410 126.272 119.914 -0.087 0.000 2.364 302 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 302 V C 0.374 176.436 176.094 -0.054 0.000 1.036 302 V CA -0.475 61.755 62.300 -0.117 0.000 0.880 302 V CB 1.140 32.872 31.823 -0.151 0.000 0.991 302 V HN 0.983 nan 8.190 nan 0.000 0.460 303 E N 3.515 123.683 120.200 -0.053 0.000 2.207 303 E HA 0.665 5.015 4.350 -0.000 0.000 0.270 303 E C 0.628 177.240 176.600 0.020 0.000 0.927 303 E CA -0.388 56.005 56.400 -0.011 0.000 0.799 303 E CB 1.940 31.624 29.700 -0.026 0.000 1.172 303 E HN 0.803 nan 8.360 nan 0.000 0.404 304 G N 1.709 110.532 108.800 0.038 0.000 2.143 304 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.248 304 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.248 304 G C -0.442 174.524 174.900 0.111 0.000 0.991 304 G CA 0.372 45.501 45.100 0.049 0.000 0.689 304 G HN 0.684 nan 8.290 nan 0.000 0.522 305 Y N 1.174 121.455 120.300 -0.032 0.000 2.531 305 Y HA 0.490 5.040 4.550 -0.000 0.000 0.347 305 Y C 0.632 176.505 175.900 -0.045 0.000 1.024 305 Y CA -0.295 57.789 58.100 -0.026 0.000 1.306 305 Y CB 0.408 38.846 38.460 -0.037 0.000 1.149 305 Y HN 0.086 nan 8.280 nan 0.000 0.527 306 K N 9.079 129.311 120.400 -0.279 0.000 2.762 306 K HA 0.274 4.594 4.320 -0.000 0.000 0.180 306 K C -2.794 173.507 176.600 -0.498 0.000 1.067 306 K CA -1.727 54.330 56.287 -0.383 0.000 0.973 306 K CB 0.892 33.250 32.500 -0.236 0.000 1.290 306 K HN 0.445 nan 8.250 nan 0.000 0.604 307 P HA 0.169 nan 4.420 nan 0.000 0.278 307 P C -0.452 176.649 177.300 -0.332 0.000 1.258 307 P CA -0.530 62.294 63.100 -0.460 0.000 0.811 307 P CB 0.878 32.249 31.700 -0.549 0.000 1.063 308 W N -0.002 121.213 121.300 -0.141 0.000 1.870 308 W HA 0.452 5.112 4.660 0.000 0.000 0.428 308 W C 1.469 177.939 176.519 -0.082 0.000 1.853 308 W CA 0.212 57.501 57.345 -0.095 0.000 2.054 308 W CB -0.325 29.096 29.460 -0.065 0.000 1.431 308 W HN 0.368 nan 8.180 nan 0.000 0.739 309 G N 0.539 109.490 108.800 0.253 0.000 2.664 309 G HA2 0.235 4.195 3.960 -0.000 0.000 0.242 309 G HA3 0.235 4.195 3.960 -0.000 0.000 0.242 309 G C -0.491 174.464 174.900 0.091 0.000 1.225 309 G CA -0.772 44.399 45.100 0.118 0.000 0.849 309 G HN 0.437 nan 8.290 nan 0.000 0.581 310 K N -0.812 119.617 120.400 0.050 0.000 2.219 310 K HA 0.423 4.743 4.320 -0.000 0.000 0.258 310 K C -0.619 176.000 176.600 0.031 0.000 1.008 310 K CA -0.223 56.088 56.287 0.040 0.000 0.928 310 K CB 1.066 33.574 32.500 0.013 0.000 0.983 310 K HN 0.267 nan 8.250 nan 0.000 0.484 311 I N 2.280 122.865 120.570 0.025 0.000 2.439 311 I HA 0.113 4.283 4.170 -0.000 0.000 0.285 311 I C -0.901 175.208 176.117 -0.014 0.000 1.021 311 I CA -1.045 60.259 61.300 0.008 0.000 1.091 311 I CB 1.801 39.809 38.000 0.013 0.000 1.242 311 I HN 0.636 nan 8.210 nan 0.000 0.439 312 D N 8.486 128.874 120.400 -0.020 0.000 2.383 312 D HA 0.397 5.037 4.640 -0.000 0.000 0.252 312 D C -0.271 175.997 176.300 -0.053 0.000 1.166 312 D CA 0.483 54.464 54.000 -0.032 0.000 0.879 312 D CB 1.356 42.143 40.800 -0.022 0.000 1.164 312 D HN 0.354 nan 8.370 nan 0.000 0.462 313 M N 1.618 121.168 119.600 -0.084 0.000 2.324 313 M HA 0.173 4.653 4.480 -0.000 0.000 0.288 313 M C -0.267 176.011 176.300 -0.037 0.000 1.097 313 M CA -0.776 54.441 55.300 -0.139 0.000 0.928 313 M CB 3.247 35.559 32.600 -0.479 0.000 1.648 313 M HN 0.045 nan 8.290 nan 0.000 0.460 314 K N 3.382 123.833 120.400 0.084 0.000 2.249 314 K HA 0.490 4.810 4.320 -0.000 0.000 0.280 314 K C -0.882 175.767 176.600 0.081 0.000 1.033 314 K CA -0.334 55.986 56.287 0.054 0.000 0.946 314 K CB 1.282 33.800 32.500 0.030 0.000 1.005 314 K HN 0.796 nan 8.250 nan 0.000 0.469 315 M N 2.885 122.455 119.600 -0.050 0.000 2.233 315 M HA 0.137 4.617 4.480 -0.000 0.000 0.355 315 M C -0.923 175.244 176.300 -0.222 0.000 1.191 315 M CA -0.074 55.139 55.300 -0.145 0.000 1.101 315 M CB 1.283 33.774 32.600 -0.181 0.000 1.592 315 M HN 0.528 nan 8.290 nan 0.000 0.461 316 S N 3.956 119.425 115.700 -0.385 0.000 2.430 316 S HA 0.545 5.015 4.470 -0.000 0.000 0.289 316 S C 0.145 174.614 174.600 -0.218 0.000 1.143 316 S CA -0.851 57.156 58.200 -0.323 0.000 1.067 316 S CB 1.013 63.914 63.200 -0.499 0.000 0.964 316 S HN 0.798 nan 8.310 nan 0.000 0.485 317 A N 0.000 122.738 122.820 -0.137 0.000 2.254 317 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 317 A CA 0.000 51.946 52.037 -0.152 0.000 0.836 317 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486