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 3lu1_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRYEEITQQL IFSPKTWLIT GVAGFIGSNL LEKLLKLNQV VIGLDNFSTG DATA SEQUENCE HQYNLDEVKT LVSTEQWSRF CFIEGDIRDL TTCEQVMKGV DHVLHQAALG DATA SEQUENCE SVPRSIVDPI TTNATNITGF LNILHAAKNA QVQSFTYAAS SSTYGDHPAL DATA SEQUENCE PKVEENIGNP LSPYAVTKYV NEIYAQVYAR TYGFKTIGLR YFNVFGRRQD DATA SEQUENCE PNGAYAAVIP KWTAAMLKGD DVYINGDGET SRDFCYIDNV IQMNILSALA DATA SEQUENCE KDSAKDNIYN VAVGDRTTLN ELSGYIYDEL NLIHHXXXXX IKYREFRSGD DATA SEQUENCE VRHSQADVTK AIDLLKYRPN IKIREGLRLS MPWYVRFLK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.635 174.600 0.058 0.000 1.055 3 S CA 0.000 58.228 58.200 0.047 0.000 1.107 3 S CB 0.000 63.218 63.200 0.030 0.000 0.593 4 R N 1.268 121.813 120.500 0.075 0.000 2.096 4 R HA 0.025 4.365 4.340 -0.000 0.000 0.235 4 R C 1.880 178.255 176.300 0.125 0.000 1.127 4 R CA 2.213 58.363 56.100 0.083 0.000 0.968 4 R CB -0.966 29.381 30.300 0.078 0.000 0.861 4 R HN 0.554 nan 8.270 nan 0.000 0.440 5 Y N 1.317 121.624 120.300 0.013 0.000 2.224 5 Y HA -0.083 4.467 4.550 -0.000 0.000 0.289 5 Y C 1.435 177.337 175.900 0.003 0.000 1.146 5 Y CA 2.064 60.170 58.100 0.010 0.000 1.182 5 Y CB -0.048 38.418 38.460 0.011 0.000 0.983 5 Y HN 0.277 nan 8.280 nan 0.000 0.524 6 E N -0.313 119.838 120.200 -0.082 0.000 2.158 6 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 6 E C 1.995 178.535 176.600 -0.101 0.000 0.982 6 E CA 0.976 57.275 56.400 -0.168 0.000 0.823 6 E CB -0.071 29.590 29.700 -0.065 0.000 0.766 6 E HN 0.605 nan 8.360 nan 0.000 0.468 7 E N 0.888 121.072 120.200 -0.027 0.000 2.051 7 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 7 E C 2.109 178.712 176.600 0.004 0.000 0.991 7 E CA 0.923 57.329 56.400 0.009 0.000 0.799 7 E CB -0.064 29.656 29.700 0.033 0.000 0.748 7 E HN 0.238 nan 8.360 nan 0.000 0.449 8 I N 1.148 121.712 120.570 -0.010 0.000 2.179 8 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 8 I C 2.717 178.800 176.117 -0.056 0.000 1.088 8 I CA 1.611 62.913 61.300 0.003 0.000 1.357 8 I CB -0.476 37.554 38.000 0.050 0.000 1.051 8 I HN 0.262 nan 8.210 nan 0.000 0.409 9 T N -0.605 113.832 114.554 -0.195 0.000 2.833 9 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 9 T C 1.679 176.258 174.700 -0.202 0.000 1.054 9 T CA 1.384 63.330 62.100 -0.256 0.000 1.135 9 T CB -0.594 67.994 68.868 -0.467 0.000 0.869 9 T HN 0.532 nan 8.240 nan 0.000 0.466 10 Q N 1.292 120.996 119.800 -0.159 0.000 2.046 10 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 10 Q C 2.451 178.360 176.000 -0.151 0.000 0.975 10 Q CA 1.149 56.837 55.803 -0.192 0.000 0.836 10 Q CB -0.548 28.186 28.738 -0.008 0.000 0.896 10 Q HN 0.501 nan 8.270 nan 0.000 0.428 11 Q N 0.621 120.477 119.800 0.093 0.000 2.135 11 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 11 Q C 2.177 178.249 176.000 0.120 0.000 0.981 11 Q CA 1.431 57.365 55.803 0.218 0.000 0.856 11 Q CB -0.161 28.673 28.738 0.160 0.000 0.902 11 Q HN 0.430 nan 8.270 nan 0.000 0.425 12 L N 0.163 121.407 121.223 0.035 0.000 2.079 12 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 12 L C 2.213 179.070 176.870 -0.021 0.000 1.081 12 L CA 0.995 55.868 54.840 0.054 0.000 0.752 12 L CB -0.300 41.790 42.059 0.052 0.000 0.896 12 L HN 0.312 nan 8.230 nan 0.000 0.433 13 I N -1.237 119.212 120.570 -0.202 0.000 2.315 13 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 13 I C 2.162 178.133 176.117 -0.243 0.000 1.117 13 I CA 1.308 62.423 61.300 -0.308 0.000 1.404 13 I CB -0.194 37.489 38.000 -0.528 0.000 1.071 13 I HN 0.131 nan 8.210 nan 0.000 0.419 14 F N 0.858 120.826 119.950 0.030 0.000 2.293 14 F HA -0.036 4.491 4.527 -0.000 0.000 0.297 14 F C 1.407 177.231 175.800 0.040 0.000 1.089 14 F CA 0.258 58.276 58.000 0.030 0.000 1.377 14 F CB -0.426 38.587 39.000 0.023 0.000 1.051 14 F HN -0.016 nan 8.300 nan 0.000 0.511 15 S N -0.484 115.343 115.700 0.213 0.000 2.389 15 S HA 0.454 4.924 4.470 -0.000 0.000 0.201 15 S C -2.904 171.781 174.600 0.140 0.000 1.422 15 S CA -1.530 56.761 58.200 0.152 0.000 1.216 15 S CB 0.963 64.243 63.200 0.134 0.000 1.130 15 S HN -0.240 nan 8.310 nan 0.000 0.465 16 P HA 0.191 nan 4.420 nan 0.000 0.266 16 P C -0.198 177.222 177.300 0.199 0.000 1.195 16 P CA -0.031 63.169 63.100 0.167 0.000 0.768 16 P CB 0.525 32.300 31.700 0.126 0.000 0.838 17 K N 0.806 121.397 120.400 0.318 0.000 2.211 17 K HA 0.462 4.782 4.320 -0.000 0.000 0.237 17 K C -0.006 176.757 176.600 0.272 0.000 1.002 17 K CA -0.474 55.944 56.287 0.218 0.000 0.885 17 K CB 0.801 33.380 32.500 0.132 0.000 1.136 17 K HN 0.409 nan 8.250 nan 0.000 0.448 18 T N -1.571 113.036 114.554 0.088 0.000 2.743 18 T HA 0.497 4.847 4.350 -0.000 0.000 0.293 18 T C -0.657 174.078 174.700 0.058 0.000 0.945 18 T CA -0.713 61.469 62.100 0.136 0.000 1.030 18 T CB 0.066 68.965 68.868 0.051 0.000 0.912 18 T HN 0.323 nan 8.240 nan 0.000 0.483 19 W N 2.619 123.975 121.300 0.093 0.000 2.666 19 W HA 0.632 5.292 4.660 -0.000 0.000 0.334 19 W C -0.672 175.899 176.519 0.087 0.000 1.051 19 W CA -1.365 56.046 57.345 0.109 0.000 1.224 19 W CB 1.621 31.137 29.460 0.093 0.000 1.405 19 W HN 0.619 nan 8.180 nan 0.000 0.513 20 L N 4.835 126.227 121.223 0.282 0.000 2.280 20 L HA 0.602 4.942 4.340 -0.000 0.000 0.287 20 L C -0.964 176.031 176.870 0.209 0.000 1.023 20 L CA -0.492 54.467 54.840 0.199 0.000 0.819 20 L CB 0.329 42.459 42.059 0.119 0.000 1.212 20 L HN 0.340 nan 8.230 nan 0.000 0.420 21 I N 4.692 125.380 120.570 0.195 0.000 2.359 21 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 21 I C 0.235 176.433 176.117 0.135 0.000 1.018 21 I CA -0.499 60.894 61.300 0.155 0.000 1.173 21 I CB 1.534 39.611 38.000 0.127 0.000 1.326 21 I HN 0.650 nan 8.210 nan 0.000 0.462 22 T N 1.711 116.336 114.554 0.119 0.000 2.856 22 T HA 0.519 4.869 4.350 -0.000 0.000 0.292 22 T C 0.971 175.694 174.700 0.039 0.000 0.980 22 T CA 0.090 62.252 62.100 0.104 0.000 1.091 22 T CB 1.492 70.484 68.868 0.207 0.000 0.936 22 T HN 1.046 nan 8.240 nan 0.000 0.503 23 G N 1.670 110.495 108.800 0.041 0.000 2.182 23 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 23 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 23 G C 0.618 175.544 174.900 0.044 0.000 1.042 23 G CA 0.065 45.179 45.100 0.024 0.000 0.775 23 G HN 1.138 nan 8.290 nan 0.000 0.501 24 V N -0.503 119.468 119.914 0.094 0.000 2.759 24 V HA 0.238 4.358 4.120 -0.000 0.000 0.256 24 V C 2.493 178.629 176.094 0.070 0.000 1.080 24 V CA 2.814 65.177 62.300 0.105 0.000 1.101 24 V CB -0.075 31.892 31.823 0.239 0.000 0.698 24 V HN 1.282 nan 8.190 nan 0.000 0.477 25 A N -0.826 122.040 122.820 0.075 0.000 2.345 25 A HA 0.564 4.884 4.320 -0.000 0.000 0.225 25 A C 1.158 178.799 177.584 0.096 0.000 1.243 25 A CA 0.518 52.607 52.037 0.087 0.000 0.875 25 A CB -0.467 18.623 19.000 0.150 0.000 0.929 25 A HN 0.583 nan 8.150 nan 0.000 0.502 26 G N -1.896 106.950 108.800 0.076 0.000 2.532 26 G HA2 0.383 4.343 3.960 -0.000 0.000 0.291 26 G HA3 0.383 4.343 3.960 -0.000 0.000 0.291 26 G C 0.619 175.597 174.900 0.130 0.000 1.349 26 G CA -0.163 45.002 45.100 0.108 0.000 1.038 26 G HN 0.126 nan 8.290 nan 0.000 0.518 27 F N 0.083 120.025 119.950 -0.014 0.000 2.010 27 F HA -0.094 4.433 4.527 -0.000 0.000 0.296 27 F C 2.426 178.153 175.800 -0.123 0.000 1.146 27 F CA 1.649 59.601 58.000 -0.081 0.000 1.181 27 F CB -0.662 38.300 39.000 -0.064 0.000 0.965 27 F HN 0.214 nan 8.300 nan 0.000 0.480 28 I N 0.436 120.678 120.570 -0.547 0.000 2.252 28 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 28 I C 2.773 178.688 176.117 -0.337 0.000 1.102 28 I CA 1.371 62.262 61.300 -0.681 0.000 1.385 28 I CB -1.366 36.302 38.000 -0.554 0.000 1.064 28 I HN 0.359 nan 8.210 nan 0.000 0.414 29 G N 0.591 109.289 108.800 -0.169 0.000 2.418 29 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 29 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 29 G C 1.815 176.656 174.900 -0.099 0.000 1.158 29 G CA 1.145 46.189 45.100 -0.093 0.000 0.771 29 G HN 0.508 nan 8.290 nan 0.000 0.545 30 S N 0.520 116.168 115.700 -0.085 0.000 2.428 30 S HA -0.055 4.415 4.470 -0.000 0.000 0.230 30 S C 2.034 176.559 174.600 -0.126 0.000 1.014 30 S CA 1.128 59.281 58.200 -0.078 0.000 0.957 30 S CB -0.348 62.845 63.200 -0.013 0.000 0.784 30 S HN 0.369 nan 8.310 nan 0.000 0.499 31 N N 1.766 120.354 118.700 -0.186 0.000 2.142 31 N HA 0.087 4.827 4.740 -0.000 0.000 0.186 31 N C 1.783 177.162 175.510 -0.218 0.000 1.023 31 N CA 1.299 54.213 53.050 -0.227 0.000 0.852 31 N CB -0.412 37.866 38.487 -0.347 0.000 0.998 31 N HN 0.407 nan 8.380 nan 0.000 0.424 32 L N 0.766 121.855 121.223 -0.222 0.000 2.046 32 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 32 L C 2.430 179.175 176.870 -0.209 0.000 1.077 32 L CA 0.635 55.351 54.840 -0.207 0.000 0.747 32 L CB -0.421 41.538 42.059 -0.168 0.000 0.896 32 L HN 0.136 nan 8.230 nan 0.000 0.432 33 L N 0.182 121.293 121.223 -0.185 0.000 1.970 33 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 33 L C 2.536 179.291 176.870 -0.192 0.000 1.071 33 L CA 1.983 56.694 54.840 -0.216 0.000 0.751 33 L CB -0.613 41.285 42.059 -0.267 0.000 0.889 33 L HN 0.283 nan 8.230 nan 0.000 0.432 34 E N -0.548 119.563 120.200 -0.148 0.000 2.065 34 E HA -0.367 3.983 4.350 -0.000 0.000 0.201 34 E C 2.229 178.760 176.600 -0.115 0.000 1.016 34 E CA 1.974 58.312 56.400 -0.103 0.000 0.818 34 E CB -0.110 29.539 29.700 -0.086 0.000 0.749 34 E HN 0.396 nan 8.360 nan 0.000 0.453 35 K N 0.545 120.858 120.400 -0.146 0.000 1.985 35 K HA -0.124 4.196 4.320 -0.000 0.000 0.210 35 K C 2.232 178.711 176.600 -0.202 0.000 1.047 35 K CA 1.455 57.650 56.287 -0.153 0.000 0.932 35 K CB -0.487 31.922 32.500 -0.151 0.000 0.716 35 K HN 0.171 nan 8.250 nan 0.000 0.439 36 L N 0.421 121.474 121.223 -0.284 0.000 2.079 36 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 36 L C 2.369 179.097 176.870 -0.236 0.000 1.081 36 L CA 1.173 55.782 54.840 -0.384 0.000 0.752 36 L CB -0.410 41.314 42.059 -0.558 0.000 0.896 36 L HN 0.234 nan 8.230 nan 0.000 0.433 37 L N -0.555 120.572 121.223 -0.161 0.000 2.093 37 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 37 L C 2.495 179.334 176.870 -0.052 0.000 1.085 37 L CA 1.245 56.041 54.840 -0.074 0.000 0.755 37 L CB -0.424 41.617 42.059 -0.028 0.000 0.904 37 L HN 0.213 nan 8.230 nan 0.000 0.435 38 K N 0.183 120.540 120.400 -0.072 0.000 2.360 38 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 38 K C 1.562 178.107 176.600 -0.091 0.000 1.046 38 K CA 0.877 57.124 56.287 -0.065 0.000 0.945 38 K CB -0.001 32.457 32.500 -0.069 0.000 0.750 38 K HN 0.332 nan 8.250 nan 0.000 0.464 39 L N 0.768 121.918 121.223 -0.123 0.000 2.653 39 L HA 0.101 4.441 4.340 -0.000 0.000 0.231 39 L C -0.342 176.469 176.870 -0.098 0.000 1.153 39 L CA -0.230 54.527 54.840 -0.139 0.000 0.933 39 L CB -0.157 41.792 42.059 -0.184 0.000 1.175 39 L HN 0.204 nan 8.230 nan 0.000 0.473 40 N N -0.246 118.417 118.700 -0.061 0.000 2.776 40 N HA -0.149 4.590 4.740 -0.000 0.000 0.250 40 N C -0.086 175.433 175.510 0.016 0.000 1.112 40 N CA 0.698 53.739 53.050 -0.015 0.000 0.733 40 N CB -0.912 37.567 38.487 -0.014 0.000 1.097 40 N HN 0.386 nan 8.380 nan 0.000 0.558 41 Q N 0.147 119.946 119.800 -0.003 0.000 2.354 41 Q HA 0.360 4.700 4.340 -0.000 0.000 0.244 41 Q C 0.578 176.647 176.000 0.116 0.000 0.969 41 Q CA -0.307 55.543 55.803 0.079 0.000 0.885 41 Q CB 1.138 29.854 28.738 -0.037 0.000 1.241 41 Q HN 0.079 nan 8.270 nan 0.000 0.461 42 V N 2.241 122.272 119.914 0.195 0.000 2.455 42 V HA 0.176 4.296 4.120 -0.000 0.000 0.273 42 V C 0.069 176.305 176.094 0.238 0.000 1.045 42 V CA -0.314 62.088 62.300 0.171 0.000 0.976 42 V CB 1.104 33.010 31.823 0.138 0.000 0.993 42 V HN 0.421 nan 8.190 nan 0.000 0.475 43 V N 6.435 126.471 119.914 0.203 0.000 2.495 43 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 43 V C -0.227 176.017 176.094 0.251 0.000 1.031 43 V CA -0.618 61.838 62.300 0.261 0.000 0.871 43 V CB 1.965 33.920 31.823 0.220 0.000 0.988 43 V HN 0.581 nan 8.190 nan 0.000 0.432 44 I N 3.939 124.636 120.570 0.212 0.000 2.354 44 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 44 I C 0.655 176.888 176.117 0.193 0.000 0.989 44 I CA -0.111 61.262 61.300 0.121 0.000 1.188 44 I CB 1.310 39.344 38.000 0.057 0.000 1.342 44 I HN 0.708 nan 8.210 nan 0.000 0.457 45 G N 6.092 115.008 108.800 0.194 0.000 2.513 45 G HA2 0.639 4.599 3.960 -0.000 0.000 0.317 45 G HA3 0.639 4.599 3.960 -0.000 0.000 0.317 45 G C -1.698 173.268 174.900 0.110 0.000 1.277 45 G CA -0.405 44.892 45.100 0.329 0.000 0.955 45 G HN 0.430 nan 8.290 nan 0.000 0.484 46 L N 1.764 123.039 121.223 0.087 0.000 2.381 46 L HA 0.795 5.135 4.340 -0.000 0.000 0.274 46 L C -1.375 175.500 176.870 0.008 0.000 0.988 46 L CA -0.620 54.175 54.840 -0.074 0.000 0.824 46 L CB 2.186 44.209 42.059 -0.061 0.000 1.263 46 L HN 0.495 nan 8.230 nan 0.000 0.410 47 D N 2.320 122.668 120.400 -0.088 0.000 2.717 47 D HA 0.244 4.884 4.640 -0.000 0.000 0.223 47 D C -0.558 175.598 176.300 -0.240 0.000 1.240 47 D CA -0.186 53.758 54.000 -0.093 0.000 0.801 47 D CB 1.910 42.679 40.800 -0.051 0.000 1.556 47 D HN 0.686 nan 8.370 nan 0.000 0.462 48 N N 2.091 120.702 118.700 -0.149 0.000 2.230 48 N HA 0.008 4.748 4.740 -0.000 0.000 0.202 48 N C 0.284 175.820 175.510 0.043 0.000 1.119 48 N CA -0.161 52.846 53.050 -0.072 0.000 0.851 48 N CB -0.372 38.113 38.487 -0.003 0.000 0.990 48 N HN 0.397 nan 8.380 nan 0.000 0.497 49 F N 0.717 120.725 119.950 0.097 0.000 3.090 49 F HA -0.299 4.228 4.527 -0.000 0.000 0.282 49 F C 1.599 177.387 175.800 -0.020 0.000 0.923 49 F CA 0.491 58.507 58.000 0.027 0.000 0.977 49 F CB -2.547 36.484 39.000 0.052 0.000 0.954 49 F HN 0.239 nan 8.300 nan 0.000 0.695 50 S N -0.735 115.037 115.700 0.119 0.000 2.331 50 S HA -0.127 4.343 4.470 -0.000 0.000 0.208 50 S C 1.981 176.602 174.600 0.033 0.000 1.032 50 S CA 1.360 59.608 58.200 0.081 0.000 0.991 50 S CB -0.783 62.459 63.200 0.071 0.000 0.980 50 S HN 0.565 nan 8.310 nan 0.000 0.433 51 T N -0.805 113.760 114.554 0.019 0.000 3.081 51 T HA 0.415 4.765 4.350 -0.000 0.000 0.250 51 T C 0.902 175.505 174.700 -0.163 0.000 1.100 51 T CA 0.147 62.239 62.100 -0.013 0.000 1.038 51 T CB -0.400 68.512 68.868 0.074 0.000 0.962 51 T HN 0.534 nan 8.240 nan 0.000 0.516 52 G N 0.247 108.970 108.800 -0.127 0.000 2.547 52 G HA2 0.544 4.504 3.960 -0.000 0.000 0.291 52 G HA3 0.544 4.504 3.960 -0.000 0.000 0.291 52 G C -1.064 173.641 174.900 -0.325 0.000 1.211 52 G CA -0.640 44.398 45.100 -0.104 0.000 0.950 52 G HN 0.517 nan 8.290 nan 0.000 0.504 53 H N -0.522 118.591 119.070 0.071 0.000 2.865 53 H HA 0.180 4.736 4.556 0.000 0.000 0.362 53 H C 0.611 175.805 175.328 -0.223 0.000 1.114 53 H CA -0.511 55.370 56.048 -0.278 0.000 1.208 53 H CB 2.540 31.678 29.762 -1.041 0.000 1.727 53 H HN 0.568 nan 8.280 nan 0.000 0.534 54 Q N 2.598 122.182 119.800 -0.360 0.000 2.096 54 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 54 Q C 1.703 177.692 176.000 -0.018 0.000 0.982 54 Q CA 2.172 57.818 55.803 -0.263 0.000 0.850 54 Q CB -0.310 28.165 28.738 -0.438 0.000 0.901 54 Q HN 0.737 nan 8.270 nan 0.000 0.422 55 Y N -1.020 119.331 120.300 0.085 0.000 2.403 55 Y HA -0.013 4.537 4.550 -0.000 0.000 0.291 55 Y C 1.517 177.501 175.900 0.141 0.000 1.143 55 Y CA 1.190 59.349 58.100 0.098 0.000 1.257 55 Y CB -0.954 37.561 38.460 0.092 0.000 0.984 55 Y HN 0.095 nan 8.280 nan 0.000 0.550 56 N N 1.046 119.818 118.700 0.120 0.000 2.188 56 N HA -0.102 4.638 4.740 -0.000 0.000 0.184 56 N C 1.736 177.332 175.510 0.143 0.000 1.018 56 N CA 1.598 54.756 53.050 0.180 0.000 0.858 56 N CB -0.420 38.124 38.487 0.096 0.000 0.989 56 N HN 0.460 nan 8.380 nan 0.000 0.426 57 L N 0.803 122.104 121.223 0.131 0.000 2.046 57 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 57 L C 1.612 178.556 176.870 0.125 0.000 1.077 57 L CA 1.033 55.982 54.840 0.182 0.000 0.747 57 L CB -0.447 41.753 42.059 0.235 0.000 0.896 57 L HN 0.022 nan 8.230 nan 0.000 0.432 58 D N 0.043 120.495 120.400 0.087 0.000 2.104 58 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 58 D C 2.019 178.287 176.300 -0.053 0.000 0.994 58 D CA 1.257 55.246 54.000 -0.017 0.000 0.830 58 D CB -0.144 40.689 40.800 0.055 0.000 0.959 58 D HN 0.379 nan 8.370 nan 0.000 0.452 59 E N 0.400 120.638 120.200 0.064 0.000 2.110 59 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 59 E C 1.960 178.566 176.600 0.009 0.000 0.988 59 E CA 0.724 57.169 56.400 0.076 0.000 0.804 59 E CB 0.211 30.035 29.700 0.206 0.000 0.745 59 E HN 0.036 nan 8.360 nan 0.000 0.458 60 V N 1.278 121.190 119.914 -0.003 0.000 2.548 60 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 60 V C 2.399 178.415 176.094 -0.131 0.000 1.055 60 V CA 1.707 63.996 62.300 -0.017 0.000 1.065 60 V CB -0.457 31.389 31.823 0.038 0.000 0.681 60 V HN 0.238 nan 8.190 nan 0.000 0.462 61 K N 0.778 120.923 120.400 -0.425 0.000 2.147 61 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 61 K C 2.215 178.571 176.600 -0.406 0.000 1.049 61 K CA 1.917 57.692 56.287 -0.853 0.000 0.936 61 K CB -0.193 31.519 32.500 -1.313 0.000 0.722 61 K HN 0.675 nan 8.250 nan 0.000 0.446 62 T N -1.326 113.087 114.554 -0.235 0.000 3.023 62 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 62 T C 1.597 176.252 174.700 -0.075 0.000 1.093 62 T CA 0.546 62.567 62.100 -0.132 0.000 1.129 62 T CB -0.068 68.752 68.868 -0.080 0.000 0.899 62 T HN 0.170 nan 8.240 nan 0.000 0.491 63 L N 0.829 122.018 121.223 -0.057 0.000 2.653 63 L HA 0.496 4.836 4.340 -0.000 0.000 0.231 63 L C -0.130 176.732 176.870 -0.012 0.000 1.153 63 L CA -0.353 54.476 54.840 -0.019 0.000 0.933 63 L CB 0.494 42.554 42.059 0.001 0.000 1.175 63 L HN 0.114 nan 8.230 nan 0.000 0.473 64 V N -0.979 118.923 119.914 -0.019 0.000 2.932 64 V HA 0.261 4.381 4.120 -0.000 0.000 0.307 64 V C -0.010 176.102 176.094 0.031 0.000 1.147 64 V CA -0.835 61.479 62.300 0.023 0.000 0.951 64 V CB 2.684 34.553 31.823 0.077 0.000 1.031 64 V HN 0.259 nan 8.190 nan 0.000 0.426 65 S N 2.270 118.001 115.700 0.051 0.000 2.566 65 S HA 0.015 4.485 4.470 -0.000 0.000 0.280 65 S C 1.582 176.250 174.600 0.112 0.000 1.343 65 S CA 0.708 58.943 58.200 0.059 0.000 1.036 65 S CB 1.230 64.462 63.200 0.054 0.000 0.866 65 S HN 1.386 nan 8.310 nan 0.000 0.526 66 T N 0.094 114.707 114.554 0.100 0.000 2.833 66 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 66 T C 1.268 176.089 174.700 0.203 0.000 1.054 66 T CA 1.534 63.729 62.100 0.159 0.000 1.135 66 T CB -0.646 68.288 68.868 0.109 0.000 0.869 66 T HN 0.699 nan 8.240 nan 0.000 0.466 67 E N 1.286 121.569 120.200 0.138 0.000 2.072 67 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 67 E C 2.536 179.214 176.600 0.130 0.000 0.985 67 E CA 1.238 57.708 56.400 0.117 0.000 0.801 67 E CB -0.364 29.384 29.700 0.079 0.000 0.750 67 E HN 0.695 nan 8.360 nan 0.000 0.452 68 Q N -0.788 119.097 119.800 0.141 0.000 2.119 68 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 68 Q C 1.888 178.013 176.000 0.208 0.000 0.972 68 Q CA 0.937 56.822 55.803 0.136 0.000 0.847 68 Q CB -0.299 28.503 28.738 0.107 0.000 0.903 68 Q HN 0.468 nan 8.270 nan 0.000 0.433 69 W N 1.261 122.601 121.300 0.068 0.000 2.392 69 W HA -0.144 4.516 4.660 -0.000 0.000 0.279 69 W C 1.773 178.394 176.519 0.169 0.000 1.225 69 W CA 1.655 59.073 57.345 0.120 0.000 1.233 69 W CB 0.091 29.612 29.460 0.103 0.000 1.122 69 W HN 0.196 nan 8.180 nan 0.000 0.561 70 S N 0.270 116.058 115.700 0.147 0.000 2.561 70 S HA -0.020 4.450 4.470 -0.000 0.000 0.225 70 S C 1.398 175.996 174.600 -0.003 0.000 0.977 70 S CA 0.330 58.555 58.200 0.042 0.000 0.926 70 S CB -0.308 62.949 63.200 0.094 0.000 0.769 70 S HN 0.280 nan 8.310 nan 0.000 0.533 71 R N -0.149 120.365 120.500 0.024 0.000 2.334 71 R HA 0.352 4.692 4.340 -0.000 0.000 0.216 71 R C -0.555 175.778 176.300 0.055 0.000 0.905 71 R CA -0.192 55.931 56.100 0.037 0.000 1.064 71 R CB 0.097 30.435 30.300 0.063 0.000 1.046 71 R HN 0.463 nan 8.270 nan 0.000 0.508 72 F N 0.427 120.235 119.950 -0.237 0.000 2.385 72 F HA 0.288 4.815 4.527 0.000 0.000 0.360 72 F C -0.681 174.962 175.800 -0.261 0.000 1.122 72 F CA -2.058 55.760 58.000 -0.304 0.000 1.090 72 F CB 0.776 39.415 39.000 -0.602 0.000 1.150 72 F HN -0.149 nan 8.300 nan 0.000 0.472 73 C N 8.925 127.935 119.300 -0.483 0.000 2.239 73 C HA 0.501 4.961 4.460 -0.000 0.000 0.323 73 C C -0.752 173.827 174.990 -0.686 0.000 1.205 73 C CA -0.826 57.886 59.018 -0.509 0.000 1.584 73 C CB -1.603 26.002 27.740 -0.226 0.000 2.201 73 C HN 0.713 nan 8.230 nan 0.000 0.475 74 F N 7.006 126.357 119.950 -0.998 0.000 2.408 74 F HA 0.746 5.273 4.527 0.000 0.000 0.344 74 F C -0.410 175.211 175.800 -0.298 0.000 1.112 74 F CA -1.008 56.585 58.000 -0.678 0.000 1.096 74 F CB 0.643 39.292 39.000 -0.585 0.000 1.129 74 F HN 0.481 nan 8.300 nan 0.000 0.486 75 I N 5.612 125.530 120.570 -1.086 0.000 2.410 75 I HA 0.209 4.378 4.170 -0.000 0.000 0.286 75 I C -0.571 174.832 176.117 -1.190 0.000 1.009 75 I CA -0.666 60.113 61.300 -0.869 0.000 1.111 75 I CB 1.728 39.470 38.000 -0.431 0.000 1.262 75 I HN 0.571 nan 8.210 nan 0.000 0.443 76 E N 5.577 125.235 120.200 -0.902 0.000 2.180 76 E HA 0.582 4.932 4.350 -0.000 0.000 0.283 76 E C -0.184 176.251 176.600 -0.274 0.000 1.061 76 E CA -0.162 55.922 56.400 -0.526 0.000 0.861 76 E CB 0.822 30.480 29.700 -0.070 0.000 1.056 76 E HN 0.851 nan 8.360 nan 0.000 0.407 77 G N 3.439 112.100 108.800 -0.231 0.000 2.441 77 G HA2 0.111 4.070 3.960 -0.000 0.000 0.294 77 G HA3 0.111 4.070 3.960 -0.000 0.000 0.294 77 G C -1.735 173.109 174.900 -0.093 0.000 1.393 77 G CA -0.702 44.318 45.100 -0.134 0.000 0.796 77 G HN 0.492 nan 8.290 nan 0.000 0.494 78 D N -0.629 119.739 120.400 -0.054 0.000 2.350 78 D HA 0.408 5.048 4.640 -0.000 0.000 0.245 78 D C 0.727 177.019 176.300 -0.014 0.000 1.036 78 D CA -0.646 53.341 54.000 -0.023 0.000 0.848 78 D CB 2.668 43.464 40.800 -0.006 0.000 1.307 78 D HN 0.099 nan 8.370 nan 0.000 0.469 79 I N 2.913 123.492 120.570 0.014 0.000 2.493 79 I HA -0.119 4.051 4.170 -0.000 0.000 0.254 79 I C 2.175 178.297 176.117 0.009 0.000 1.160 79 I CA 0.950 62.269 61.300 0.032 0.000 1.445 79 I CB 0.065 38.127 38.000 0.104 0.000 1.086 79 I HN 0.326 nan 8.210 nan 0.000 0.433 80 R N 0.517 121.023 120.500 0.010 0.000 2.328 80 R HA -0.029 4.311 4.340 -0.000 0.000 0.207 80 R C -0.229 176.059 176.300 -0.020 0.000 1.056 80 R CA 0.579 56.678 56.100 -0.001 0.000 1.016 80 R CB -0.268 30.038 30.300 0.010 0.000 0.872 80 R HN 0.272 nan 8.270 nan 0.000 0.471 81 D N 0.339 120.724 120.400 -0.025 0.000 2.392 81 D HA 0.009 4.649 4.640 -0.000 0.000 0.228 81 D C 0.592 176.864 176.300 -0.046 0.000 1.074 81 D CA -0.274 53.706 54.000 -0.034 0.000 0.838 81 D CB 1.844 42.625 40.800 -0.031 0.000 1.067 81 D HN -0.068 nan 8.370 nan 0.000 0.511 82 L N 3.528 124.719 121.223 -0.053 0.000 2.191 82 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 82 L C 2.251 179.088 176.870 -0.055 0.000 1.103 82 L CA 1.955 56.759 54.840 -0.060 0.000 0.769 82 L CB -0.662 41.360 42.059 -0.062 0.000 0.908 82 L HN 0.457 nan 8.230 nan 0.000 0.438 83 T N -4.211 110.313 114.554 -0.050 0.000 2.701 83 T HA -0.212 4.138 4.350 -0.000 0.000 0.263 83 T C 1.940 176.607 174.700 -0.056 0.000 1.040 83 T CA 1.763 63.833 62.100 -0.050 0.000 1.147 83 T CB -1.443 67.398 68.868 -0.044 0.000 0.865 83 T HN 0.530 nan 8.240 nan 0.000 0.426 84 T N 0.001 114.521 114.554 -0.056 0.000 2.788 84 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 84 T C 2.195 176.856 174.700 -0.066 0.000 1.044 84 T CA 1.399 63.460 62.100 -0.065 0.000 1.139 84 T CB -1.481 67.345 68.868 -0.069 0.000 0.867 84 T HN 0.532 nan 8.240 nan 0.000 0.454 85 C N 1.324 120.587 119.300 -0.061 0.000 2.425 85 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 85 C C 2.872 177.820 174.990 -0.070 0.000 1.280 85 C CA 0.972 59.952 59.018 -0.062 0.000 1.744 85 C CB -1.191 26.505 27.740 -0.073 0.000 1.989 85 C HN 0.690 nan 8.230 nan 0.000 0.491 86 E N 0.084 120.240 120.200 -0.073 0.000 2.046 86 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 86 E C 2.341 178.897 176.600 -0.073 0.000 0.982 86 E CA 0.942 57.293 56.400 -0.081 0.000 0.800 86 E CB -0.171 29.482 29.700 -0.078 0.000 0.756 86 E HN 0.661 nan 8.360 nan 0.000 0.449 87 Q N 0.284 120.043 119.800 -0.067 0.000 2.050 87 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 87 Q C 2.323 178.284 176.000 -0.065 0.000 0.980 87 Q CA 1.090 56.853 55.803 -0.065 0.000 0.840 87 Q CB -0.103 28.595 28.738 -0.067 0.000 0.898 87 Q HN 0.134 nan 8.270 nan 0.000 0.424 88 V N 0.479 120.354 119.914 -0.066 0.000 2.720 88 V HA -0.234 3.886 4.120 -0.000 0.000 0.256 88 V C 1.907 177.978 176.094 -0.039 0.000 1.082 88 V CA 1.323 63.588 62.300 -0.059 0.000 1.101 88 V CB -0.170 31.618 31.823 -0.059 0.000 0.693 88 V HN 0.367 nan 8.190 nan 0.000 0.479 89 M N -0.335 119.238 119.600 -0.046 0.000 2.514 89 M HA 0.124 4.604 4.480 -0.000 0.000 0.258 89 M C 1.133 177.405 176.300 -0.048 0.000 1.119 89 M CA 0.770 56.044 55.300 -0.042 0.000 1.111 89 M CB -0.258 32.303 32.600 -0.065 0.000 1.390 89 M HN 0.129 nan 8.290 nan 0.000 0.475 90 K N 0.180 120.549 120.400 -0.052 0.000 2.472 90 K HA 0.199 4.519 4.320 -0.000 0.000 0.280 90 K C 0.849 177.424 176.600 -0.042 0.000 1.028 90 K CA 1.026 57.283 56.287 -0.051 0.000 1.045 90 K CB -0.228 32.242 32.500 -0.050 0.000 0.902 90 K HN 0.490 nan 8.250 nan 0.000 0.478 91 G N 2.208 110.981 108.800 -0.045 0.000 2.155 91 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 91 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 91 G C -0.041 174.833 174.900 -0.043 0.000 0.983 91 G CA 0.200 45.276 45.100 -0.040 0.000 0.676 91 G HN 0.512 nan 8.290 nan 0.000 0.528 92 V N 0.710 120.594 119.914 -0.050 0.000 2.567 92 V HA 0.377 4.497 4.120 -0.000 0.000 0.289 92 V C 0.994 177.012 176.094 -0.126 0.000 1.049 92 V CA 0.125 62.389 62.300 -0.060 0.000 0.969 92 V CB 1.633 33.442 31.823 -0.024 0.000 0.995 92 V HN 0.259 nan 8.190 nan 0.000 0.471 93 D N 0.696 120.963 120.400 -0.222 0.000 2.414 93 D HA 0.103 4.743 4.640 -0.000 0.000 0.237 93 D C 0.376 176.295 176.300 -0.635 0.000 0.975 93 D CA 0.961 54.694 54.000 -0.444 0.000 0.917 93 D CB 0.283 40.751 40.800 -0.554 0.000 1.061 93 D HN 0.551 nan 8.370 nan 0.000 0.480 94 H N 0.193 119.042 119.070 -0.368 0.000 2.529 94 H HA 0.443 4.999 4.556 -0.000 0.000 0.348 94 H C -0.588 174.652 175.328 -0.146 0.000 1.079 94 H CA -0.517 55.299 56.048 -0.386 0.000 1.198 94 H CB 2.395 31.576 29.762 -0.968 0.000 1.521 94 H HN -0.235 nan 8.280 nan 0.000 0.514 95 V N 5.103 125.062 119.914 0.075 0.000 2.394 95 V HA 0.238 4.358 4.120 -0.000 0.000 0.282 95 V C 0.296 176.394 176.094 0.007 0.000 1.031 95 V CA -0.640 61.691 62.300 0.051 0.000 0.881 95 V CB 1.478 33.314 31.823 0.021 0.000 0.982 95 V HN 0.493 nan 8.190 nan 0.000 0.451 96 L N 4.814 126.092 121.223 0.092 0.000 2.337 96 L HA 0.437 4.777 4.340 -0.000 0.000 0.269 96 L C -0.398 176.510 176.870 0.064 0.000 1.018 96 L CA -0.597 54.291 54.840 0.080 0.000 0.876 96 L CB 0.670 42.828 42.059 0.166 0.000 1.236 96 L HN 0.674 nan 8.230 nan 0.000 0.436 97 H N 3.460 122.464 119.070 -0.110 0.000 2.846 97 H HA 0.206 4.762 4.556 -0.000 0.000 0.278 97 H C 0.305 175.678 175.328 0.075 0.000 1.117 97 H CA 0.029 56.060 56.048 -0.029 0.000 1.406 97 H CB 0.861 30.578 29.762 -0.075 0.000 1.445 97 H HN 0.467 nan 8.280 nan 0.000 0.469 98 Q N 3.564 123.199 119.800 -0.275 0.000 2.211 98 Q HA 0.269 4.609 4.340 -0.000 0.000 0.242 98 Q C 0.348 176.205 176.000 -0.239 0.000 0.825 98 Q CA 0.175 55.867 55.803 -0.184 0.000 0.951 98 Q CB 0.667 29.382 28.738 -0.038 0.000 1.130 98 Q HN 0.654 nan 8.270 nan 0.000 0.496 99 A N 1.651 124.259 122.820 -0.354 0.000 2.476 99 A HA 0.558 4.878 4.320 -0.000 0.000 0.275 99 A C 0.049 177.584 177.584 -0.080 0.000 1.133 99 A CA 0.676 52.632 52.037 -0.135 0.000 0.797 99 A CB -0.212 18.785 19.000 -0.005 0.000 1.081 99 A HN 0.244 nan 8.150 nan 0.000 0.510 100 A N 2.473 125.300 122.820 0.012 0.000 2.564 100 A HA 0.669 4.989 4.320 -0.000 0.000 0.291 100 A C -1.243 176.399 177.584 0.096 0.000 1.102 100 A CA -0.646 51.440 52.037 0.082 0.000 0.660 100 A CB 0.607 19.670 19.000 0.105 0.000 1.283 100 A HN 0.777 nan 8.150 nan 0.000 0.430 101 L N 1.867 123.161 121.223 0.118 0.000 2.276 101 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 101 L C 1.084 178.014 176.870 0.099 0.000 1.024 101 L CA -0.387 54.505 54.840 0.086 0.000 0.826 101 L CB 1.189 43.284 42.059 0.060 0.000 1.211 101 L HN 0.969 nan 8.230 nan 0.000 0.422 102 G N 1.274 110.077 108.800 0.005 0.000 2.489 102 G HA2 0.358 4.318 3.960 -0.000 0.000 0.271 102 G HA3 0.358 4.318 3.960 -0.000 0.000 0.271 102 G C -0.056 174.576 174.900 -0.447 0.000 1.427 102 G CA 0.004 44.955 45.100 -0.249 0.000 1.057 102 G HN 0.674 nan 8.290 nan 0.000 0.532 103 S N -2.879 112.459 115.700 -0.603 0.000 3.080 103 S HA -0.176 4.294 4.470 -0.000 0.000 0.790 103 S C 0.998 175.315 174.600 -0.473 0.000 0.736 103 S CA 0.256 58.180 58.200 -0.460 0.000 1.493 103 S CB -1.068 61.882 63.200 -0.417 0.000 1.047 103 S HN 1.215 nan 8.310 nan 0.000 0.709 104 V N 6.924 126.628 119.914 -0.350 0.000 2.287 104 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 104 V C -0.231 175.803 176.094 -0.100 0.000 1.053 104 V CA 2.218 64.428 62.300 -0.150 0.000 1.027 104 V CB -1.375 30.416 31.823 -0.053 0.000 0.646 104 V HN 0.738 nan 8.190 nan 0.000 0.447 105 P HA -0.174 nan 4.420 nan 0.000 0.216 105 P C 1.759 178.998 177.300 -0.102 0.000 1.150 105 P CA 1.396 64.478 63.100 -0.030 0.000 0.837 105 P CB -0.168 31.574 31.700 0.069 0.000 0.786 106 R N 0.408 120.655 120.500 -0.421 0.000 2.103 106 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 106 R C 2.231 178.405 176.300 -0.210 0.000 1.142 106 R CA 2.422 58.141 56.100 -0.636 0.000 0.960 106 R CB -0.736 28.905 30.300 -1.098 0.000 0.858 106 R HN 0.259 nan 8.270 nan 0.000 0.439 107 S N -0.271 115.349 115.700 -0.133 0.000 2.428 107 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 107 S C 2.029 176.634 174.600 0.009 0.000 1.014 107 S CA 0.762 58.952 58.200 -0.016 0.000 0.957 107 S CB -0.265 62.977 63.200 0.070 0.000 0.784 107 S HN 0.375 nan 8.310 nan 0.000 0.499 108 I N 1.407 121.980 120.570 0.005 0.000 2.286 108 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 108 I C 2.359 178.496 176.117 0.033 0.000 1.104 108 I CA 0.881 62.196 61.300 0.024 0.000 1.397 108 I CB -0.361 37.655 38.000 0.027 0.000 1.072 108 I HN 0.199 nan 8.210 nan 0.000 0.417 109 V N -0.437 119.502 119.914 0.043 0.000 2.427 109 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 109 V C 0.692 176.819 176.094 0.056 0.000 1.051 109 V CA 1.465 63.804 62.300 0.064 0.000 1.048 109 V CB -0.481 31.410 31.823 0.114 0.000 0.666 109 V HN 0.389 nan 8.190 nan 0.000 0.456 110 D N -0.659 119.766 120.400 0.042 0.000 2.517 110 D HA 0.216 4.856 4.640 -0.000 0.000 0.263 110 D C -1.955 174.363 176.300 0.031 0.000 1.233 110 D CA -1.697 52.327 54.000 0.041 0.000 0.849 110 D CB 1.546 42.380 40.800 0.056 0.000 1.261 110 D HN 0.136 nan 8.370 nan 0.000 0.516 111 P HA -0.000 nan 4.420 nan 0.000 0.222 111 P C 1.835 179.156 177.300 0.035 0.000 1.153 111 P CA 0.338 63.458 63.100 0.033 0.000 0.798 111 P CB 0.881 32.600 31.700 0.031 0.000 0.796 112 I N -0.269 120.321 120.570 0.034 0.000 2.252 112 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 112 I C 2.161 178.301 176.117 0.038 0.000 1.102 112 I CA 1.596 62.916 61.300 0.034 0.000 1.385 112 I CB -0.910 37.109 38.000 0.031 0.000 1.064 112 I HN -0.028 nan 8.210 nan 0.000 0.414 113 T N -0.550 114.028 114.554 0.041 0.000 2.857 113 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 113 T C 1.897 176.627 174.700 0.050 0.000 1.048 113 T CA 1.661 63.789 62.100 0.046 0.000 1.139 113 T CB -0.236 68.663 68.868 0.051 0.000 0.874 113 T HN 0.307 nan 8.240 nan 0.000 0.455 114 T N 2.050 116.633 114.554 0.049 0.000 2.788 114 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 114 T C 1.998 176.735 174.700 0.063 0.000 1.044 114 T CA 1.414 63.553 62.100 0.064 0.000 1.139 114 T CB -0.415 68.497 68.868 0.074 0.000 0.867 114 T HN 0.451 nan 8.240 nan 0.000 0.454 115 N N 1.231 119.960 118.700 0.049 0.000 2.142 115 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 115 N C 1.957 177.497 175.510 0.050 0.000 1.023 115 N CA 1.382 54.458 53.050 0.043 0.000 0.852 115 N CB -0.387 38.121 38.487 0.036 0.000 0.998 115 N HN 0.308 nan 8.380 nan 0.000 0.424 116 A N -0.491 122.357 122.820 0.047 0.000 1.908 116 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 116 A C 2.381 179.998 177.584 0.056 0.000 1.181 116 A CA 2.572 54.635 52.037 0.044 0.000 0.627 116 A CB -1.502 17.521 19.000 0.038 0.000 0.818 116 A HN 0.651 nan 8.150 nan 0.000 0.445 117 T N -2.656 111.940 114.554 0.070 0.000 2.901 117 T HA -0.053 4.297 4.350 -0.000 0.000 0.252 117 T C 1.603 176.381 174.700 0.130 0.000 1.035 117 T CA 1.201 63.358 62.100 0.093 0.000 1.142 117 T CB -0.541 68.382 68.868 0.091 0.000 0.869 117 T HN 0.338 nan 8.240 nan 0.000 0.442 118 N N 1.307 120.074 118.700 0.112 0.000 2.244 118 N HA 0.181 4.921 4.740 -0.000 0.000 0.183 118 N C 1.722 177.297 175.510 0.108 0.000 1.016 118 N CA 0.948 54.063 53.050 0.108 0.000 0.866 118 N CB -0.196 38.318 38.487 0.045 0.000 0.980 118 N HN 0.525 nan 8.380 nan 0.000 0.430 119 I N -0.630 119.999 120.570 0.098 0.000 3.098 119 I HA -0.044 4.126 4.170 -0.000 0.000 0.241 119 I C 1.758 177.937 176.117 0.105 0.000 1.081 119 I CA 0.585 61.956 61.300 0.119 0.000 1.487 119 I CB -0.634 37.424 38.000 0.098 0.000 1.366 119 I HN -0.050 nan 8.210 nan 0.000 0.463 120 T N 1.061 115.647 114.554 0.054 0.000 2.607 120 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 120 T C 1.908 176.596 174.700 -0.019 0.000 1.049 120 T CA 1.816 63.913 62.100 -0.004 0.000 1.162 120 T CB -1.003 67.863 68.868 -0.003 0.000 0.863 120 T HN 0.571 nan 8.240 nan 0.000 0.424 121 G N 0.871 109.692 108.800 0.036 0.000 2.513 121 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 121 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 121 G C 1.388 176.303 174.900 0.025 0.000 1.160 121 G CA 1.012 46.142 45.100 0.049 0.000 0.767 121 G HN 0.489 nan 8.290 nan 0.000 0.571 122 F N 0.907 120.829 119.950 -0.047 0.000 2.095 122 F HA -0.026 4.500 4.527 -0.000 0.000 0.298 122 F C 2.272 177.886 175.800 -0.310 0.000 1.104 122 F CA 1.587 59.494 58.000 -0.155 0.000 1.232 122 F CB -0.339 38.625 39.000 -0.060 0.000 0.987 122 F HN 0.120 nan 8.300 nan 0.000 0.475 123 L N 1.054 122.045 121.223 -0.386 0.000 2.093 123 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 123 L C 2.088 178.646 176.870 -0.520 0.000 1.085 123 L CA 1.671 56.129 54.840 -0.636 0.000 0.755 123 L CB -1.188 40.514 42.059 -0.594 0.000 0.904 123 L HN 0.079 nan 8.230 nan 0.000 0.435 124 N N -0.058 118.442 118.700 -0.334 0.000 2.061 124 N HA -0.235 4.505 4.740 -0.000 0.000 0.193 124 N C 1.924 177.275 175.510 -0.265 0.000 1.030 124 N CA 2.074 54.983 53.050 -0.235 0.000 0.856 124 N CB -0.300 38.099 38.487 -0.146 0.000 1.023 124 N HN 0.417 nan 8.380 nan 0.000 0.424 125 I N 0.552 120.909 120.570 -0.355 0.000 2.406 125 I HA -0.156 4.013 4.170 -0.000 0.000 0.249 125 I C 1.659 177.570 176.117 -0.342 0.000 1.122 125 I CA 0.395 61.517 61.300 -0.297 0.000 1.431 125 I CB 0.023 37.861 38.000 -0.270 0.000 1.087 125 I HN 0.082 nan 8.210 nan 0.000 0.424 126 L N -1.219 119.569 121.223 -0.724 0.000 2.179 126 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 126 L C 2.390 178.773 176.870 -0.812 0.000 1.096 126 L CA 1.837 56.028 54.840 -1.082 0.000 0.779 126 L CB -2.237 38.814 42.059 -1.680 0.000 0.922 126 L HN 0.273 nan 8.230 nan 0.000 0.443 127 H N 0.748 119.385 119.070 -0.720 0.000 2.321 127 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 127 H C 1.999 177.078 175.328 -0.415 0.000 1.087 127 H CA 1.951 57.727 56.048 -0.454 0.000 1.319 127 H CB 0.362 29.933 29.762 -0.319 0.000 1.379 127 H HN 0.456 nan 8.280 nan 0.000 0.501 128 A N 1.084 123.704 122.820 -0.333 0.000 1.933 128 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 128 A C 2.678 180.056 177.584 -0.344 0.000 1.175 128 A CA 1.665 53.521 52.037 -0.303 0.000 0.628 128 A CB -0.967 17.929 19.000 -0.174 0.000 0.814 128 A HN 0.576 nan 8.150 nan 0.000 0.444 129 A N 0.900 123.514 122.820 -0.344 0.000 1.902 129 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 129 A C 2.032 179.237 177.584 -0.632 0.000 1.181 129 A CA 2.275 54.143 52.037 -0.282 0.000 0.623 129 A CB -0.443 18.564 19.000 0.011 0.000 0.818 129 A HN 0.668 nan 8.150 nan 0.000 0.443 130 K N -0.256 119.455 120.400 -1.148 0.000 2.217 130 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 130 K C 1.247 177.374 176.600 -0.789 0.000 1.051 130 K CA 1.670 57.018 56.287 -1.564 0.000 0.952 130 K CB -0.309 31.218 32.500 -1.623 0.000 0.736 130 K HN 0.297 nan 8.250 nan 0.000 0.453 131 N N 0.891 119.201 118.700 -0.649 0.000 2.354 131 N HA 0.018 4.758 4.740 -0.000 0.000 0.179 131 N C 1.422 176.750 175.510 -0.304 0.000 1.021 131 N CA 1.292 54.067 53.050 -0.459 0.000 0.887 131 N CB -0.107 38.099 38.487 -0.469 0.000 0.974 131 N HN 0.439 nan 8.380 nan 0.000 0.437 132 A N 0.251 122.901 122.820 -0.283 0.000 2.206 132 A HA 0.010 4.330 4.320 -0.000 0.000 0.211 132 A C 0.666 178.170 177.584 -0.133 0.000 1.158 132 A CA 0.199 52.130 52.037 -0.176 0.000 0.761 132 A CB -0.244 18.671 19.000 -0.142 0.000 0.801 132 A HN 0.309 nan 8.150 nan 0.000 0.473 133 Q N -1.273 118.435 119.800 -0.153 0.000 2.481 133 Q HA -0.146 4.194 4.340 -0.000 0.000 0.272 133 Q C -0.122 175.884 176.000 0.010 0.000 1.157 133 Q CA 0.431 56.200 55.803 -0.055 0.000 0.935 133 Q CB -2.038 26.669 28.738 -0.051 0.000 1.338 133 Q HN 0.394 nan 8.270 nan 0.000 0.494 134 V N 0.827 120.761 119.914 0.034 0.000 3.083 134 V HA -0.253 3.867 4.120 -0.000 0.000 0.303 134 V C 1.688 177.830 176.094 0.081 0.000 1.151 134 V CA 1.361 63.697 62.300 0.060 0.000 1.275 134 V CB 0.926 32.836 31.823 0.146 0.000 0.950 134 V HN 0.463 nan 8.190 nan 0.000 0.506 135 Q N 1.565 121.319 119.800 -0.077 0.000 2.123 135 Q HA 0.005 4.345 4.340 -0.000 0.000 0.199 135 Q C 0.607 176.588 176.000 -0.032 0.000 0.966 135 Q CA 1.363 57.099 55.803 -0.111 0.000 0.845 135 Q CB 0.291 28.837 28.738 -0.321 0.000 0.907 135 Q HN 0.932 nan 8.270 nan 0.000 0.439 136 S N -1.391 114.314 115.700 0.008 0.000 2.556 136 S HA 0.576 5.046 4.470 -0.000 0.000 0.271 136 S C -1.454 173.272 174.600 0.210 0.000 1.135 136 S CA -0.949 57.318 58.200 0.111 0.000 0.858 136 S CB 1.568 64.899 63.200 0.219 0.000 1.114 136 S HN 0.190 nan 8.310 nan 0.000 0.468 137 F N 2.267 122.227 119.950 0.016 0.000 2.612 137 F HA 0.614 5.141 4.527 -0.000 0.000 0.332 137 F C -0.458 175.438 175.800 0.159 0.000 1.167 137 F CA 0.029 58.093 58.000 0.106 0.000 0.970 137 F CB 1.881 40.945 39.000 0.108 0.000 1.234 137 F HN 0.963 nan 8.300 nan 0.000 0.453 138 T N 3.235 117.711 114.554 -0.130 0.000 2.848 138 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 138 T C -1.179 173.462 174.700 -0.100 0.000 0.995 138 T CA -0.516 61.563 62.100 -0.035 0.000 0.970 138 T CB 1.422 70.291 68.868 0.001 0.000 0.976 138 T HN 0.599 nan 8.240 nan 0.000 0.441 139 Y N 0.751 121.025 120.300 -0.043 0.000 2.602 139 Y HA 0.848 5.398 4.550 0.000 0.000 0.342 139 Y C -0.363 175.499 175.900 -0.065 0.000 1.029 139 Y CA -1.958 56.167 58.100 0.041 0.000 1.080 139 Y CB 1.118 39.807 38.460 0.382 0.000 1.284 139 Y HN 0.875 nan 8.280 nan 0.000 0.485 140 A N 1.883 124.691 122.820 -0.020 0.000 2.343 140 A HA 0.721 5.041 4.320 -0.000 0.000 0.305 140 A C 0.063 177.480 177.584 -0.278 0.000 1.308 140 A CA 0.128 51.917 52.037 -0.413 0.000 0.949 140 A CB -0.988 17.890 19.000 -0.204 0.000 1.148 140 A HN 1.157 nan 8.150 nan 0.000 0.545 141 A N 2.236 124.775 122.820 -0.469 0.000 2.378 141 A HA 0.883 5.203 4.320 -0.000 0.000 0.293 141 A C 0.446 177.870 177.584 -0.266 0.000 1.250 141 A CA -0.071 51.809 52.037 -0.261 0.000 0.915 141 A CB 0.829 19.690 19.000 -0.232 0.000 1.402 141 A HN 1.411 nan 8.150 nan 0.000 0.502 142 S N -1.849 113.746 115.700 -0.175 0.000 2.549 142 S HA 0.418 4.888 4.470 -0.000 0.000 0.280 142 S C 0.825 175.319 174.600 -0.176 0.000 1.109 142 S CA 0.208 58.344 58.200 -0.107 0.000 0.905 142 S CB 1.479 64.676 63.200 -0.005 0.000 1.081 142 S HN 1.578 nan 8.310 nan 0.000 0.477 143 S N 2.461 117.996 115.700 -0.275 0.000 2.547 143 S HA -0.087 4.383 4.470 -0.000 0.000 0.235 143 S C 1.733 176.229 174.600 -0.173 0.000 0.980 143 S CA 1.261 59.159 58.200 -0.503 0.000 0.941 143 S CB -0.728 61.688 63.200 -1.306 0.000 0.763 143 S HN 0.970 nan 8.310 nan 0.000 0.532 144 S N 1.032 116.678 115.700 -0.091 0.000 2.447 144 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 144 S C 1.696 176.250 174.600 -0.077 0.000 1.006 144 S CA 1.219 59.407 58.200 -0.019 0.000 0.957 144 S CB -1.394 61.862 63.200 0.094 0.000 0.773 144 S HN 0.542 nan 8.310 nan 0.000 0.507 145 T N 1.259 115.703 114.554 -0.184 0.000 2.849 145 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 145 T C 1.112 175.592 174.700 -0.367 0.000 1.066 145 T CA 1.394 63.310 62.100 -0.307 0.000 1.130 145 T CB -0.556 68.100 68.868 -0.352 0.000 0.864 145 T HN 0.562 nan 8.240 nan 0.000 0.481 146 Y N 1.547 121.758 120.300 -0.147 0.000 2.274 146 Y HA 0.064 4.614 4.550 0.000 0.000 0.290 146 Y C 2.253 178.118 175.900 -0.058 0.000 1.145 146 Y CA 0.547 58.589 58.100 -0.097 0.000 1.203 146 Y CB -1.035 37.398 38.460 -0.045 0.000 0.984 146 Y HN 0.380 nan 8.280 nan 0.000 0.533 147 G N 1.011 109.845 108.800 0.057 0.000 2.634 147 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.318 147 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.318 147 G C 0.717 175.651 174.900 0.056 0.000 1.207 147 G CA 0.984 46.096 45.100 0.020 0.000 0.987 147 G HN 0.461 nan 8.290 nan 0.000 0.547 148 D N 0.530 120.956 120.400 0.044 0.000 2.340 148 D HA 0.157 4.797 4.640 -0.000 0.000 0.217 148 D C 0.776 177.112 176.300 0.060 0.000 1.081 148 D CA 0.322 54.342 54.000 0.033 0.000 0.842 148 D CB -0.493 40.306 40.800 -0.002 0.000 0.934 148 D HN 0.711 nan 8.370 nan 0.000 0.511 149 H N 1.931 121.020 119.070 0.033 0.000 3.026 149 H HA 0.107 4.663 4.556 -0.000 0.000 0.289 149 H C -1.230 174.127 175.328 0.048 0.000 1.022 149 H CA -0.885 55.191 56.048 0.048 0.000 1.477 149 H CB 1.251 31.068 29.762 0.092 0.000 1.510 149 H HN -0.089 nan 8.280 nan 0.000 0.535 150 P HA 0.035 nan 4.420 nan 0.000 0.227 150 P C -0.049 177.255 177.300 0.007 0.000 1.161 150 P CA 0.273 63.341 63.100 -0.053 0.000 0.788 150 P CB 0.238 31.881 31.700 -0.094 0.000 0.822 151 A N 0.747 123.579 122.820 0.020 0.000 2.531 151 A HA 0.334 4.654 4.320 -0.000 0.000 0.236 151 A C -0.063 177.580 177.584 0.099 0.000 1.062 151 A CA 0.450 52.551 52.037 0.106 0.000 0.760 151 A CB -0.505 18.637 19.000 0.237 0.000 0.995 151 A HN 0.194 nan 8.150 nan 0.000 0.501 152 L N 3.457 124.707 121.223 0.044 0.000 2.431 152 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 152 L C -1.858 175.013 176.870 0.002 0.000 0.978 152 L CA -1.655 53.192 54.840 0.012 0.000 0.822 152 L CB 2.220 44.279 42.059 -0.002 0.000 1.310 152 L HN 0.708 nan 8.230 nan 0.000 0.409 153 P HA 0.240 nan 4.420 nan 0.000 0.275 153 P C -1.306 175.957 177.300 -0.062 0.000 1.266 153 P CA -0.638 62.439 63.100 -0.038 0.000 0.793 153 P CB 0.689 32.362 31.700 -0.045 0.000 1.074 154 K N 0.535 120.851 120.400 -0.140 0.000 2.276 154 K HA 0.356 4.675 4.320 -0.000 0.000 0.285 154 K C -0.431 176.076 176.600 -0.155 0.000 1.062 154 K CA -0.512 55.587 56.287 -0.315 0.000 0.918 154 K CB 0.886 32.938 32.500 -0.746 0.000 1.055 154 K HN 0.202 nan 8.250 nan 0.000 0.477 155 V N 3.137 123.038 119.914 -0.021 0.000 2.483 155 V HA 0.075 4.195 4.120 -0.000 0.000 0.295 155 V C 1.347 177.591 176.094 0.251 0.000 1.035 155 V CA -0.614 61.746 62.300 0.101 0.000 0.896 155 V CB 1.607 33.465 31.823 0.058 0.000 0.986 155 V HN 0.660 nan 8.190 nan 0.000 0.447 156 E N 1.790 122.121 120.200 0.218 0.000 2.086 156 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 156 E C 1.867 178.495 176.600 0.047 0.000 1.012 156 E CA 2.019 58.513 56.400 0.156 0.000 0.812 156 E CB -0.018 29.708 29.700 0.043 0.000 0.743 156 E HN 0.816 nan 8.360 nan 0.000 0.453 157 E N -0.004 120.213 120.200 0.029 0.000 2.204 157 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 157 E C -0.234 176.341 176.600 -0.041 0.000 0.989 157 E CA 0.289 56.682 56.400 -0.011 0.000 0.824 157 E CB 0.207 29.906 29.700 -0.002 0.000 0.756 157 E HN 0.137 nan 8.360 nan 0.000 0.477 158 N N 1.045 119.719 118.700 -0.044 0.000 2.527 158 N HA 0.153 4.893 4.740 -0.000 0.000 0.236 158 N C -0.851 174.455 175.510 -0.339 0.000 0.999 158 N CA 0.031 52.953 53.050 -0.214 0.000 0.935 158 N CB 1.029 39.361 38.487 -0.259 0.000 1.132 158 N HN 0.011 nan 8.380 nan 0.000 0.511 159 I N 0.475 120.860 120.570 -0.308 0.000 2.693 159 I HA 0.560 4.730 4.170 -0.000 0.000 0.303 159 I C 1.046 177.087 176.117 -0.126 0.000 1.025 159 I CA -0.675 60.467 61.300 -0.264 0.000 1.086 159 I CB 1.763 39.566 38.000 -0.328 0.000 1.268 159 I HN 0.376 nan 8.210 nan 0.000 0.440 160 G N 3.525 112.288 108.800 -0.062 0.000 3.075 160 G HA2 0.343 4.302 3.960 -0.000 0.000 0.253 160 G HA3 0.343 4.302 3.960 -0.000 0.000 0.253 160 G C -0.542 174.299 174.900 -0.099 0.000 1.353 160 G CA -0.618 44.499 45.100 0.028 0.000 1.051 160 G HN 0.538 nan 8.290 nan 0.000 0.553 161 N N 1.901 120.569 118.700 -0.052 0.000 2.497 161 N HA 0.275 5.015 4.740 -0.000 0.000 0.271 161 N C -2.405 173.058 175.510 -0.079 0.000 1.142 161 N CA -0.758 52.247 53.050 -0.075 0.000 0.965 161 N CB 1.490 39.956 38.487 -0.036 0.000 1.077 161 N HN 0.201 nan 8.380 nan 0.000 0.462 162 P HA 0.095 nan 4.420 nan 0.000 0.271 162 P C 0.266 177.547 177.300 -0.033 0.000 1.216 162 P CA -0.085 62.967 63.100 -0.079 0.000 0.776 162 P CB 1.006 32.662 31.700 -0.074 0.000 0.881 163 L N 1.266 122.480 121.223 -0.015 0.000 2.693 163 L HA 0.159 4.499 4.340 -0.000 0.000 0.235 163 L C 0.884 177.763 176.870 0.016 0.000 1.127 163 L CA 0.253 55.092 54.840 -0.001 0.000 0.914 163 L CB 0.050 42.109 42.059 -0.000 0.000 1.193 163 L HN 0.489 nan 8.230 nan 0.000 0.502 164 S N -3.633 112.083 115.700 0.027 0.000 2.565 164 S HA 0.440 4.910 4.470 -0.000 0.000 0.269 164 S C -2.539 172.092 174.600 0.050 0.000 1.153 164 S CA -1.029 57.200 58.200 0.048 0.000 0.835 164 S CB 1.735 64.981 63.200 0.078 0.000 1.122 164 S HN -0.313 nan 8.310 nan 0.000 0.462 165 P HA -0.145 nan 4.420 nan 0.000 0.216 165 P C 1.157 178.492 177.300 0.058 0.000 1.150 165 P CA 1.287 64.414 63.100 0.046 0.000 0.843 165 P CB -0.201 31.527 31.700 0.047 0.000 0.787 166 Y N 0.695 120.982 120.300 -0.022 0.000 2.181 166 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 166 Y C 2.316 178.204 175.900 -0.021 0.000 1.146 166 Y CA 1.776 59.860 58.100 -0.026 0.000 1.164 166 Y CB -1.010 37.426 38.460 -0.040 0.000 0.982 166 Y HN -0.111 nan 8.280 nan 0.000 0.515 167 A N -0.520 122.267 122.820 -0.056 0.000 1.972 167 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 167 A C 2.315 179.810 177.584 -0.148 0.000 1.169 167 A CA 1.844 53.794 52.037 -0.144 0.000 0.635 167 A CB -1.293 17.694 19.000 -0.021 0.000 0.810 167 A HN 0.371 nan 8.150 nan 0.000 0.446 168 V N 0.635 120.500 119.914 -0.081 0.000 2.261 168 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 168 V C 3.066 179.112 176.094 -0.080 0.000 1.047 168 V CA 2.565 64.848 62.300 -0.029 0.000 1.015 168 V CB -1.558 30.259 31.823 -0.008 0.000 0.642 168 V HN 0.843 nan 8.190 nan 0.000 0.446 169 T N -1.993 112.473 114.554 -0.148 0.000 2.759 169 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 169 T C 1.866 176.418 174.700 -0.246 0.000 1.042 169 T CA 1.250 63.250 62.100 -0.166 0.000 1.140 169 T CB -0.266 68.513 68.868 -0.149 0.000 0.864 169 T HN 0.275 nan 8.240 nan 0.000 0.455 170 K N -0.058 120.138 120.400 -0.340 0.000 2.167 170 K HA 0.087 4.407 4.320 -0.000 0.000 0.203 170 K C 2.001 178.501 176.600 -0.168 0.000 1.052 170 K CA 0.779 56.874 56.287 -0.320 0.000 0.956 170 K CB -0.644 31.587 32.500 -0.449 0.000 0.735 170 K HN 0.530 nan 8.250 nan 0.000 0.451 171 Y N 1.938 122.085 120.300 -0.255 0.000 2.200 171 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 171 Y C 1.982 177.770 175.900 -0.187 0.000 1.137 171 Y CA 0.703 58.681 58.100 -0.203 0.000 1.163 171 Y CB -0.457 37.895 38.460 -0.180 0.000 0.988 171 Y HN -0.266 nan 8.280 nan 0.000 0.518 172 V N 1.158 120.897 119.914 -0.293 0.000 2.392 172 V HA -0.351 3.769 4.120 -0.000 0.000 0.249 172 V C 2.104 178.014 176.094 -0.308 0.000 1.059 172 V CA 2.072 64.160 62.300 -0.352 0.000 1.051 172 V CB -0.864 30.846 31.823 -0.189 0.000 0.658 172 V HN 0.401 nan 8.190 nan 0.000 0.455 173 N N 0.403 118.841 118.700 -0.437 0.000 2.137 173 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 173 N C 1.813 177.020 175.510 -0.505 0.000 1.017 173 N CA 1.660 54.147 53.050 -0.939 0.000 0.859 173 N CB -0.284 37.474 38.487 -1.216 0.000 1.002 173 N HN 0.642 nan 8.380 nan 0.000 0.428 174 E N 0.030 120.111 120.200 -0.199 0.000 2.072 174 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 174 E C 1.934 178.497 176.600 -0.062 0.000 0.982 174 E CA 0.647 57.052 56.400 0.008 0.000 0.803 174 E CB -0.072 29.649 29.700 0.036 0.000 0.755 174 E HN 0.384 nan 8.360 nan 0.000 0.453 175 I N 0.218 120.641 120.570 -0.245 0.000 2.252 175 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 175 I C 2.105 178.162 176.117 -0.100 0.000 1.102 175 I CA 1.000 62.143 61.300 -0.263 0.000 1.385 175 I CB -0.271 37.429 38.000 -0.501 0.000 1.064 175 I HN 0.042 nan 8.210 nan 0.000 0.414 176 Y N 1.144 121.417 120.300 -0.045 0.000 2.181 176 Y HA -0.228 4.322 4.550 -0.000 0.000 0.288 176 Y C 2.680 178.657 175.900 0.128 0.000 1.146 176 Y CA 1.122 59.271 58.100 0.082 0.000 1.164 176 Y CB -0.900 37.624 38.460 0.106 0.000 0.982 176 Y HN 0.116 nan 8.280 nan 0.000 0.515 177 A N -0.396 122.570 122.820 0.243 0.000 1.908 177 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 177 A C 2.127 179.847 177.584 0.226 0.000 1.181 177 A CA 2.003 54.159 52.037 0.197 0.000 0.627 177 A CB -0.725 18.406 19.000 0.219 0.000 0.818 177 A HN 0.538 nan 8.150 nan 0.000 0.445 178 Q N -0.960 118.939 119.800 0.166 0.000 2.119 178 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 178 Q C 2.098 178.180 176.000 0.136 0.000 0.972 178 Q CA 1.435 57.310 55.803 0.120 0.000 0.847 178 Q CB -0.225 28.544 28.738 0.052 0.000 0.903 178 Q HN 0.451 nan 8.270 nan 0.000 0.433 179 V N -0.300 119.718 119.914 0.173 0.000 2.358 179 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 179 V C 1.509 177.741 176.094 0.230 0.000 1.047 179 V CA 1.640 64.040 62.300 0.166 0.000 1.035 179 V CB -0.422 31.497 31.823 0.160 0.000 0.658 179 V HN 0.434 nan 8.190 nan 0.000 0.452 180 Y N 0.112 120.535 120.300 0.205 0.000 2.224 180 Y HA -0.242 4.308 4.550 -0.000 0.000 0.289 180 Y C 2.460 178.519 175.900 0.266 0.000 1.146 180 Y CA 1.293 59.587 58.100 0.325 0.000 1.182 180 Y CB -0.334 38.287 38.460 0.268 0.000 0.983 180 Y HN 0.266 nan 8.280 nan 0.000 0.524 181 A N 0.005 123.002 122.820 0.296 0.000 1.898 181 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 181 A C 2.193 179.833 177.584 0.094 0.000 1.181 181 A CA 1.668 53.809 52.037 0.172 0.000 0.620 181 A CB -0.567 18.502 19.000 0.115 0.000 0.819 181 A HN 0.405 nan 8.150 nan 0.000 0.442 182 R N -1.085 119.449 120.500 0.058 0.000 2.062 182 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 182 R C 2.444 178.691 176.300 -0.087 0.000 1.128 182 R CA 1.974 58.068 56.100 -0.011 0.000 0.960 182 R CB -0.303 29.986 30.300 -0.018 0.000 0.855 182 R HN 0.600 nan 8.270 nan 0.000 0.432 183 T N -2.007 112.432 114.554 -0.193 0.000 3.044 183 T HA 0.004 4.354 4.350 -0.000 0.000 0.255 183 T C 0.992 175.350 174.700 -0.571 0.000 1.073 183 T CA 0.465 62.299 62.100 -0.443 0.000 1.125 183 T CB 0.066 68.550 68.868 -0.639 0.000 0.908 183 T HN 0.318 nan 8.240 nan 0.000 0.480 184 Y N 0.342 120.587 120.300 -0.092 0.000 2.445 184 Y HA 0.512 5.062 4.550 -0.000 0.000 0.247 184 Y C 2.005 177.918 175.900 0.021 0.000 1.129 184 Y CA -0.470 57.587 58.100 -0.072 0.000 1.251 184 Y CB 0.281 38.653 38.460 -0.147 0.000 1.176 184 Y HN 0.305 nan 8.280 nan 0.000 0.522 185 G N 0.744 109.637 108.800 0.156 0.000 2.168 185 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 185 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 185 G C -0.050 174.972 174.900 0.203 0.000 0.977 185 G CA 0.113 45.296 45.100 0.138 0.000 0.659 185 G HN 0.309 nan 8.290 nan 0.000 0.533 186 F N 2.919 122.931 119.950 0.103 0.000 2.404 186 F HA 0.547 5.074 4.527 0.000 0.000 0.359 186 F C 0.641 176.499 175.800 0.096 0.000 1.134 186 F CA -0.949 57.099 58.000 0.081 0.000 1.160 186 F CB 0.392 39.431 39.000 0.066 0.000 1.186 186 F HN 0.010 nan 8.300 nan 0.000 0.526 187 K N 4.872 125.088 120.400 -0.307 0.000 2.185 187 K HA 0.432 4.752 4.320 -0.000 0.000 0.269 187 K C 0.008 176.440 176.600 -0.281 0.000 0.987 187 K CA -0.624 55.551 56.287 -0.187 0.000 0.865 187 K CB 1.568 34.031 32.500 -0.062 0.000 1.090 187 K HN 0.665 nan 8.250 nan 0.000 0.450 188 T N -0.648 113.871 114.554 -0.060 0.000 2.888 188 T HA 0.666 5.016 4.350 -0.000 0.000 0.288 188 T C -0.130 174.699 174.700 0.215 0.000 1.063 188 T CA -0.882 61.298 62.100 0.134 0.000 1.010 188 T CB 0.961 70.071 68.868 0.403 0.000 1.214 188 T HN 0.413 nan 8.240 nan 0.000 0.533 189 I N 0.634 121.354 120.570 0.250 0.000 2.465 189 I HA 0.595 4.765 4.170 -0.000 0.000 0.291 189 I C 0.477 176.497 176.117 -0.162 0.000 1.014 189 I CA -1.008 60.368 61.300 0.128 0.000 1.093 189 I CB 2.071 40.163 38.000 0.154 0.000 1.267 189 I HN 0.971 nan 8.210 nan 0.000 0.431 190 G N 6.708 115.286 108.800 -0.369 0.000 2.372 190 G HA2 0.702 4.662 3.960 -0.000 0.000 0.323 190 G HA3 0.702 4.662 3.960 -0.000 0.000 0.323 190 G C -0.953 173.674 174.900 -0.454 0.000 1.152 190 G CA -0.462 44.015 45.100 -1.038 0.000 0.906 190 G HN 0.447 nan 8.290 nan 0.000 0.460 191 L N 2.760 123.679 121.223 -0.507 0.000 2.295 191 L HA 0.411 4.751 4.340 -0.000 0.000 0.281 191 L C 0.579 177.238 176.870 -0.351 0.000 1.018 191 L CA -0.688 53.991 54.840 -0.268 0.000 0.841 191 L CB 1.567 43.521 42.059 -0.175 0.000 1.218 191 L HN 0.406 nan 8.230 nan 0.000 0.424 192 R N 2.918 123.357 120.500 -0.102 0.000 2.387 192 R HA 0.164 4.504 4.340 -0.000 0.000 0.321 192 R C -0.893 175.510 176.300 0.172 0.000 1.174 192 R CA -0.371 55.704 56.100 -0.042 0.000 1.002 192 R CB -0.069 30.267 30.300 0.060 0.000 1.028 192 R HN 0.316 nan 8.270 nan 0.000 0.482 193 Y N 2.261 122.596 120.300 0.058 0.000 2.497 193 Y HA 0.030 4.580 4.550 -0.000 0.000 0.334 193 Y C 0.437 176.400 175.900 0.105 0.000 1.199 193 Y CA -0.508 57.663 58.100 0.118 0.000 1.425 193 Y CB 0.254 38.749 38.460 0.059 0.000 1.291 193 Y HN 0.323 nan 8.280 nan 0.000 0.562 194 F N 2.896 122.977 119.950 0.219 0.000 2.311 194 F HA 0.295 4.822 4.527 0.000 0.000 0.371 194 F C 0.129 175.998 175.800 0.115 0.000 1.083 194 F CA -1.006 57.073 58.000 0.133 0.000 1.113 194 F CB 0.394 39.448 39.000 0.089 0.000 1.349 194 F HN 0.541 nan 8.300 nan 0.000 0.470 195 N N 2.015 120.836 118.700 0.202 0.000 2.607 195 N HA -0.163 4.577 4.740 -0.000 0.000 0.285 195 N C -0.895 174.839 175.510 0.374 0.000 1.151 195 N CA 0.124 53.297 53.050 0.203 0.000 0.749 195 N CB -0.382 38.095 38.487 -0.018 0.000 0.923 195 N HN 0.181 nan 8.380 nan 0.000 0.552 196 V N 2.582 122.698 119.914 0.336 0.000 2.546 196 V HA 0.597 4.717 4.120 -0.000 0.000 0.284 196 V C 0.390 176.811 176.094 0.545 0.000 1.050 196 V CA -0.209 62.294 62.300 0.338 0.000 0.981 196 V CB 0.702 32.567 31.823 0.070 0.000 0.990 196 V HN 0.393 nan 8.190 nan 0.000 0.474 197 F N 1.396 121.549 119.950 0.338 0.000 2.629 197 F HA 1.049 5.575 4.527 -0.000 0.000 0.316 197 F C 0.083 176.049 175.800 0.276 0.000 1.081 197 F CA -0.123 58.004 58.000 0.213 0.000 0.954 197 F CB 1.943 41.029 39.000 0.144 0.000 1.337 197 F HN 0.968 nan 8.300 nan 0.000 0.474 198 G N 1.092 109.953 108.800 0.101 0.000 2.357 198 G HA2 0.251 4.211 3.960 -0.000 0.000 0.289 198 G HA3 0.251 4.211 3.960 -0.000 0.000 0.289 198 G C -1.632 173.177 174.900 -0.152 0.000 1.302 198 G CA -0.842 44.277 45.100 0.031 0.000 0.936 198 G HN 1.134 nan 8.290 nan 0.000 0.513 199 R N 0.063 120.367 120.500 -0.325 0.000 2.537 199 R HA 0.453 4.793 4.340 -0.000 0.000 0.281 199 R C 0.725 176.358 176.300 -1.112 0.000 0.988 199 R CA 0.897 56.334 56.100 -1.105 0.000 1.077 199 R CB 0.078 29.772 30.300 -1.010 0.000 0.932 199 R HN 0.912 nan 8.270 nan 0.000 0.409 200 R N -0.367 118.929 120.500 -2.006 0.000 3.919 200 R HA -0.210 4.130 4.340 -0.000 0.000 0.412 200 R C -0.461 175.523 176.300 -0.527 0.000 1.102 200 R CA 1.312 56.805 56.100 -1.012 0.000 1.082 200 R CB -1.475 28.607 30.300 -0.363 0.000 1.671 200 R HN 0.870 nan 8.270 nan 0.000 0.540 201 Q N 1.970 121.254 119.800 -0.861 0.000 2.293 201 Q HA 0.042 4.382 4.340 -0.000 0.000 0.263 201 Q C -0.353 175.529 176.000 -0.198 0.000 1.002 201 Q CA -0.146 55.166 55.803 -0.820 0.000 0.910 201 Q CB 0.781 28.761 28.738 -1.264 0.000 1.185 201 Q HN -0.037 nan 8.270 nan 0.000 0.401 202 D N 5.880 126.268 120.400 -0.021 0.000 2.434 202 D HA -0.013 4.627 4.640 -0.000 0.000 0.252 202 D C -1.676 174.729 176.300 0.175 0.000 1.185 202 D CA -1.497 52.589 54.000 0.144 0.000 0.886 202 D CB 1.270 42.230 40.800 0.267 0.000 1.148 202 D HN 0.433 nan 8.370 nan 0.000 0.483 203 P HA 0.014 nan 4.420 nan 0.000 0.239 203 P C -0.177 177.241 177.300 0.198 0.000 1.188 203 P CA -0.062 63.179 63.100 0.235 0.000 0.794 203 P CB 0.494 32.397 31.700 0.339 0.000 0.937 204 N N 0.792 119.624 118.700 0.220 0.000 2.483 204 N HA 0.411 5.151 4.740 -0.000 0.000 0.269 204 N C 0.894 176.492 175.510 0.147 0.000 1.209 204 N CA 0.860 54.017 53.050 0.178 0.000 0.969 204 N CB -0.042 38.563 38.487 0.197 0.000 1.173 204 N HN 0.130 nan 8.380 nan 0.000 0.475 205 G N -0.908 107.945 108.800 0.089 0.000 2.730 205 G HA2 0.015 3.975 3.960 -0.000 0.000 0.686 205 G HA3 0.015 3.975 3.960 -0.000 0.000 0.686 205 G C 0.472 175.341 174.900 -0.051 0.000 1.343 205 G CA -0.168 44.942 45.100 0.016 0.000 0.826 205 G HN 0.714 nan 8.290 nan 0.000 0.582 206 A N -0.165 122.520 122.820 -0.225 0.000 2.248 206 A HA 0.328 4.648 4.320 -0.000 0.000 0.210 206 A C 1.342 178.811 177.584 -0.192 0.000 1.174 206 A CA 2.095 53.968 52.037 -0.273 0.000 0.750 206 A CB -0.268 18.484 19.000 -0.414 0.000 0.780 206 A HN 1.038 nan 8.150 nan 0.000 0.478 207 Y N -1.030 119.294 120.300 0.039 0.000 2.531 207 Y HA 0.519 5.069 4.550 -0.000 0.000 0.249 207 Y C 1.328 177.237 175.900 0.015 0.000 1.168 207 Y CA -1.068 57.044 58.100 0.019 0.000 1.226 207 Y CB -0.844 37.628 38.460 0.019 0.000 1.177 207 Y HN 0.259 nan 8.280 nan 0.000 0.527 208 A N 1.286 124.195 122.820 0.148 0.000 2.531 208 A HA 0.457 4.777 4.320 -0.000 0.000 0.236 208 A C 0.903 178.511 177.584 0.041 0.000 1.062 208 A CA 0.269 52.365 52.037 0.098 0.000 0.760 208 A CB -0.143 18.911 19.000 0.090 0.000 0.995 208 A HN 0.381 nan 8.150 nan 0.000 0.501 209 A N 1.703 124.529 122.820 0.011 0.000 2.346 209 A HA 0.440 4.760 4.320 -0.000 0.000 0.252 209 A C 1.580 179.086 177.584 -0.131 0.000 1.089 209 A CA 0.064 52.080 52.037 -0.036 0.000 0.797 209 A CB -0.293 18.708 19.000 0.002 0.000 1.047 209 A HN 1.784 nan 8.150 nan 0.000 0.494 210 V N 0.597 120.371 119.914 -0.233 0.000 2.220 210 V HA -0.330 3.790 4.120 -0.000 0.000 0.250 210 V C 2.121 177.941 176.094 -0.458 0.000 1.056 210 V CA 2.420 64.379 62.300 -0.567 0.000 1.016 210 V CB -1.640 29.718 31.823 -0.775 0.000 0.639 210 V HN 0.777 nan 8.190 nan 0.000 0.446 211 I N 0.766 121.149 120.570 -0.312 0.000 2.099 211 I HA -0.155 4.015 4.170 -0.000 0.000 0.239 211 I C 0.176 176.147 176.117 -0.244 0.000 1.066 211 I CA 2.252 63.390 61.300 -0.271 0.000 1.324 211 I CB -1.495 36.316 38.000 -0.316 0.000 1.037 211 I HN 0.352 nan 8.210 nan 0.000 0.401 212 P HA -0.194 nan 4.420 nan 0.000 0.216 212 P C 1.491 178.738 177.300 -0.090 0.000 1.153 212 P CA 1.433 64.357 63.100 -0.293 0.000 0.848 212 P CB -0.080 31.593 31.700 -0.044 0.000 0.787 213 K N -1.273 119.115 120.400 -0.021 0.000 2.026 213 K HA -0.166 4.153 4.320 -0.000 0.000 0.208 213 K C 1.891 178.607 176.600 0.195 0.000 1.048 213 K CA 1.460 57.793 56.287 0.076 0.000 0.929 213 K CB -0.470 32.060 32.500 0.049 0.000 0.713 213 K HN 0.062 nan 8.250 nan 0.000 0.439 214 W N 1.041 122.299 121.300 -0.070 0.000 2.388 214 W HA -0.111 4.549 4.660 -0.000 0.000 0.294 214 W C 2.591 179.053 176.519 -0.095 0.000 1.212 214 W CA 1.786 59.083 57.345 -0.080 0.000 1.271 214 W CB -1.196 28.202 29.460 -0.104 0.000 1.126 214 W HN 0.305 nan 8.180 nan 0.000 0.535 215 T N -1.761 112.838 114.554 0.075 0.000 2.857 215 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 215 T C 2.012 176.714 174.700 0.004 0.000 1.048 215 T CA 1.845 63.929 62.100 -0.026 0.000 1.139 215 T CB -0.433 68.337 68.868 -0.164 0.000 0.874 215 T HN -0.044 nan 8.240 nan 0.000 0.455 216 A N 1.574 124.416 122.820 0.037 0.000 1.940 216 A HA 0.277 4.597 4.320 -0.000 0.000 0.219 216 A C 2.781 180.403 177.584 0.063 0.000 1.176 216 A CA 2.068 54.155 52.037 0.082 0.000 0.631 216 A CB -1.355 17.720 19.000 0.126 0.000 0.814 216 A HN 0.837 nan 8.150 nan 0.000 0.446 217 A N -1.054 121.807 122.820 0.069 0.000 1.930 217 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 217 A C 2.212 179.798 177.584 0.003 0.000 1.176 217 A CA 1.391 53.454 52.037 0.044 0.000 0.632 217 A CB -0.437 18.600 19.000 0.061 0.000 0.819 217 A HN 0.497 nan 8.150 nan 0.000 0.445 218 M N -0.619 118.977 119.600 -0.008 0.000 2.117 218 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 218 M C 2.025 178.324 176.300 -0.003 0.000 1.065 218 M CA 1.344 56.637 55.300 -0.012 0.000 1.114 218 M CB -0.444 32.152 32.600 -0.006 0.000 1.361 218 M HN 0.364 nan 8.290 nan 0.000 0.408 219 L N 0.276 121.489 121.223 -0.016 0.000 2.131 219 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 219 L C 2.332 179.207 176.870 0.009 0.000 1.092 219 L CA 1.349 56.166 54.840 -0.037 0.000 0.759 219 L CB -0.381 41.643 42.059 -0.059 0.000 0.903 219 L HN 0.350 nan 8.230 nan 0.000 0.435 220 K N -0.921 119.489 120.400 0.016 0.000 2.358 220 K HA 0.228 4.548 4.320 -0.000 0.000 0.200 220 K C 1.173 177.783 176.600 0.017 0.000 1.030 220 K CA 0.638 56.938 56.287 0.022 0.000 1.097 220 K CB 0.753 33.267 32.500 0.022 0.000 0.862 220 K HN 0.065 nan 8.250 nan 0.000 0.534 221 G N 1.274 110.081 108.800 0.010 0.000 2.179 221 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 221 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 221 G C -0.529 174.360 174.900 -0.019 0.000 0.977 221 G CA 0.364 45.463 45.100 -0.002 0.000 0.641 221 G HN 0.491 nan 8.290 nan 0.000 0.533 222 D N 1.381 121.775 120.400 -0.009 0.000 2.362 222 D HA 0.358 4.998 4.640 -0.000 0.000 0.238 222 D C 0.651 176.914 176.300 -0.062 0.000 1.212 222 D CA -0.088 53.906 54.000 -0.009 0.000 0.902 222 D CB 0.425 41.243 40.800 0.029 0.000 1.180 222 D HN 0.189 nan 8.370 nan 0.000 0.445 223 D N -0.065 120.281 120.400 -0.089 0.000 2.443 223 D HA 0.053 4.693 4.640 -0.000 0.000 0.239 223 D C -0.325 175.788 176.300 -0.311 0.000 1.136 223 D CA 0.140 53.980 54.000 -0.268 0.000 0.879 223 D CB 0.846 41.400 40.800 -0.410 0.000 1.195 223 D HN -0.088 nan 8.370 nan 0.000 0.443 224 V N 3.318 122.963 119.914 -0.448 0.000 2.427 224 V HA 0.189 4.309 4.120 -0.000 0.000 0.286 224 V C -0.545 175.212 176.094 -0.562 0.000 1.034 224 V CA -0.519 61.498 62.300 -0.473 0.000 0.893 224 V CB 0.670 32.085 31.823 -0.680 0.000 0.982 224 V HN 0.359 nan 8.190 nan 0.000 0.452 225 Y N 4.356 124.614 120.300 -0.070 0.000 2.364 225 Y HA 0.606 5.156 4.550 0.000 0.000 0.340 225 Y C 0.138 176.123 175.900 0.142 0.000 0.975 225 Y CA -0.634 57.464 58.100 -0.003 0.000 1.089 225 Y CB 1.769 40.271 38.460 0.069 0.000 1.192 225 Y HN 0.439 nan 8.280 nan 0.000 0.454 226 I N 4.138 124.745 120.570 0.062 0.000 2.339 226 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 226 I C -0.728 175.426 176.117 0.061 0.000 0.994 226 I CA -0.821 60.527 61.300 0.080 0.000 1.191 226 I CB 0.916 38.754 38.000 -0.270 0.000 1.343 226 I HN 0.566 nan 8.210 nan 0.000 0.458 227 N N 6.517 125.261 118.700 0.074 0.000 2.448 227 N HA 0.434 5.174 4.740 -0.000 0.000 0.250 227 N C 0.461 175.826 175.510 -0.241 0.000 1.136 227 N CA 0.282 53.318 53.050 -0.022 0.000 0.953 227 N CB 1.156 39.661 38.487 0.029 0.000 1.251 227 N HN 0.999 nan 8.380 nan 0.000 0.502 228 G N 2.616 111.136 108.800 -0.466 0.000 2.460 228 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.207 228 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.207 228 G C 0.024 174.601 174.900 -0.539 0.000 1.170 228 G CA 0.142 44.464 45.100 -1.297 0.000 1.151 228 G HN 0.461 nan 8.290 nan 0.000 0.575 229 D N 0.548 120.688 120.400 -0.433 0.000 2.346 229 D HA 0.374 5.014 4.640 -0.000 0.000 0.206 229 D C 1.918 178.300 176.300 0.138 0.000 1.001 229 D CA 1.596 55.572 54.000 -0.040 0.000 0.871 229 D CB -0.200 40.652 40.800 0.086 0.000 0.943 229 D HN 2.286 nan 8.370 nan 0.000 0.518 230 G N 0.362 109.258 108.800 0.161 0.000 2.176 230 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 230 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 230 G C 0.929 175.942 174.900 0.188 0.000 0.979 230 G CA 0.319 45.555 45.100 0.228 0.000 0.641 230 G HN 0.322 nan 8.290 nan 0.000 0.530 231 E N 0.533 120.845 120.200 0.186 0.000 2.447 231 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 231 E C 1.643 178.406 176.600 0.272 0.000 1.028 231 E CA 0.856 57.386 56.400 0.216 0.000 0.876 231 E CB -0.004 29.828 29.700 0.219 0.000 0.885 231 E HN 0.755 nan 8.360 nan 0.000 0.500 232 T N 0.910 115.581 114.554 0.195 0.000 2.934 232 T HA 0.191 4.541 4.350 -0.000 0.000 0.306 232 T C 0.342 175.134 174.700 0.153 0.000 1.042 232 T CA -0.196 61.953 62.100 0.082 0.000 1.145 232 T CB 0.620 69.546 68.868 0.098 0.000 0.982 232 T HN 0.023 nan 8.240 nan 0.000 0.544 233 S N 3.854 119.664 115.700 0.183 0.000 2.599 233 S HA 0.901 5.371 4.470 -0.000 0.000 0.287 233 S C -0.965 173.677 174.600 0.069 0.000 1.105 233 S CA -1.291 57.024 58.200 0.192 0.000 0.899 233 S CB 1.948 65.315 63.200 0.277 0.000 1.100 233 S HN 0.817 nan 8.310 nan 0.000 0.482 234 R N 0.281 120.753 120.500 -0.046 0.000 2.799 234 R HA 0.507 4.847 4.340 -0.000 0.000 0.270 234 R C -1.797 174.369 176.300 -0.222 0.000 1.010 234 R CA -0.680 55.256 56.100 -0.273 0.000 0.916 234 R CB 1.254 31.035 30.300 -0.864 0.000 1.228 234 R HN 0.823 nan 8.270 nan 0.000 0.469 235 D N 1.688 122.012 120.400 -0.126 0.000 2.505 235 D HA 0.223 4.863 4.640 -0.000 0.000 0.242 235 D C -0.682 175.642 176.300 0.040 0.000 1.136 235 D CA -0.423 53.576 54.000 -0.001 0.000 0.954 235 D CB -0.248 40.550 40.800 -0.003 0.000 1.002 235 D HN 0.163 nan 8.370 nan 0.000 0.512 236 F N 1.664 121.748 119.950 0.223 0.000 2.571 236 F HA 0.068 4.594 4.527 -0.000 0.000 0.384 236 F C 1.148 177.212 175.800 0.440 0.000 1.058 236 F CA -0.314 57.868 58.000 0.303 0.000 1.200 236 F CB 0.466 39.542 39.000 0.128 0.000 1.077 236 F HN 0.186 nan 8.300 nan 0.000 0.558 237 C N 7.081 126.761 119.300 0.633 0.000 2.301 237 C HA 0.422 4.882 4.460 -0.000 0.000 0.323 237 C C -0.327 174.769 174.990 0.177 0.000 1.265 237 C CA -1.082 58.165 59.018 0.381 0.000 1.503 237 C CB -0.965 26.914 27.740 0.231 0.000 2.195 237 C HN 0.711 nan 8.230 nan 0.000 0.477 238 Y N 5.985 126.190 120.300 -0.157 0.000 2.497 238 Y HA 0.282 4.832 4.550 0.000 0.000 0.334 238 Y C 1.301 176.983 175.900 -0.363 0.000 1.199 238 Y CA -0.106 57.596 58.100 -0.664 0.000 1.425 238 Y CB 0.659 38.843 38.460 -0.460 0.000 1.291 238 Y HN 0.773 nan 8.280 nan 0.000 0.562 239 I N 1.355 121.254 120.570 -1.117 0.000 2.194 239 I HA -0.330 3.840 4.170 -0.000 0.000 0.246 239 I C 1.647 177.394 176.117 -0.617 0.000 1.093 239 I CA 1.769 62.582 61.300 -0.811 0.000 1.355 239 I CB -0.478 37.036 38.000 -0.810 0.000 1.046 239 I HN 0.511 nan 8.210 nan 0.000 0.413 240 D N 1.223 121.241 120.400 -0.636 0.000 2.228 240 D HA -0.160 4.480 4.640 -0.000 0.000 0.203 240 D C 1.961 178.157 176.300 -0.173 0.000 0.988 240 D CA 1.092 54.944 54.000 -0.247 0.000 0.864 240 D CB -0.464 40.353 40.800 0.028 0.000 0.928 240 D HN 0.467 nan 8.370 nan 0.000 0.469 241 N N -0.087 118.542 118.700 -0.118 0.000 2.216 241 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 241 N C 1.962 177.396 175.510 -0.126 0.000 1.017 241 N CA 0.417 53.460 53.050 -0.011 0.000 0.861 241 N CB -0.147 38.409 38.487 0.116 0.000 0.986 241 N HN 0.146 nan 8.380 nan 0.000 0.428 242 V N 2.229 121.989 119.914 -0.257 0.000 2.323 242 V HA -0.124 3.996 4.120 -0.000 0.000 0.244 242 V C 2.371 178.285 176.094 -0.300 0.000 1.041 242 V CA 0.852 62.945 62.300 -0.345 0.000 1.025 242 V CB -0.329 31.140 31.823 -0.589 0.000 0.656 242 V HN 0.130 nan 8.190 nan 0.000 0.451 243 I N 0.288 120.671 120.570 -0.312 0.000 2.145 243 I HA -0.358 3.811 4.170 -0.000 0.000 0.244 243 I C 2.555 178.522 176.117 -0.249 0.000 1.075 243 I CA 1.990 63.143 61.300 -0.245 0.000 1.332 243 I CB -1.423 36.450 38.000 -0.211 0.000 1.033 243 I HN 0.484 nan 8.210 nan 0.000 0.410 244 Q N 0.025 119.577 119.800 -0.414 0.000 2.045 244 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 244 Q C 2.350 178.134 176.000 -0.360 0.000 0.991 244 Q CA 1.791 57.141 55.803 -0.756 0.000 0.851 244 Q CB 0.033 28.333 28.738 -0.730 0.000 0.911 244 Q HN 0.322 nan 8.270 nan 0.000 0.418 245 M N 0.694 120.130 119.600 -0.273 0.000 2.086 245 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 245 M C 1.819 178.040 176.300 -0.131 0.000 1.067 245 M CA 1.356 56.504 55.300 -0.254 0.000 1.116 245 M CB -1.434 30.968 32.600 -0.331 0.000 1.348 245 M HN 0.310 nan 8.290 nan 0.000 0.407 246 N N 0.434 119.085 118.700 -0.082 0.000 2.061 246 N HA -0.156 4.584 4.740 -0.000 0.000 0.193 246 N C 1.823 177.369 175.510 0.061 0.000 1.030 246 N CA 1.544 54.595 53.050 0.002 0.000 0.856 246 N CB -0.196 38.293 38.487 0.003 0.000 1.023 246 N HN 0.362 nan 8.380 nan 0.000 0.424 247 I N 1.115 121.721 120.570 0.061 0.000 2.286 247 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 247 I C 2.209 178.408 176.117 0.137 0.000 1.104 247 I CA 0.466 61.865 61.300 0.165 0.000 1.397 247 I CB -0.108 38.024 38.000 0.220 0.000 1.072 247 I HN 0.050 nan 8.210 nan 0.000 0.417 248 L N -0.139 121.131 121.223 0.079 0.000 2.079 248 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 248 L C 2.558 179.424 176.870 -0.006 0.000 1.081 248 L CA 1.346 56.209 54.840 0.038 0.000 0.752 248 L CB -0.520 41.524 42.059 -0.024 0.000 0.896 248 L HN 0.204 nan 8.230 nan 0.000 0.433 249 S N -0.502 115.183 115.700 -0.026 0.000 2.395 249 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 249 S C 2.182 176.797 174.600 0.025 0.000 1.027 249 S CA 0.847 59.036 58.200 -0.019 0.000 0.965 249 S CB -0.129 63.054 63.200 -0.028 0.000 0.812 249 S HN 0.470 nan 8.310 nan 0.000 0.482 250 A N 0.982 123.820 122.820 0.029 0.000 1.978 250 A HA 0.069 4.389 4.320 -0.000 0.000 0.220 250 A C 1.625 179.161 177.584 -0.080 0.000 1.170 250 A CA 1.111 53.121 52.037 -0.045 0.000 0.636 250 A CB -0.373 18.520 19.000 -0.177 0.000 0.810 250 A HN 0.468 nan 8.150 nan 0.000 0.448 251 L N -0.456 120.747 121.223 -0.034 0.000 2.965 251 L HA 0.341 4.681 4.340 -0.000 0.000 0.254 251 L C 0.809 177.706 176.870 0.044 0.000 1.220 251 L CA -0.448 54.399 54.840 0.012 0.000 1.023 251 L CB 0.194 42.264 42.059 0.019 0.000 1.355 251 L HN 0.346 nan 8.230 nan 0.000 0.545 252 A N 0.910 123.755 122.820 0.042 0.000 2.445 252 A HA 0.289 4.609 4.320 -0.000 0.000 0.242 252 A C 0.316 177.931 177.584 0.052 0.000 1.075 252 A CA -0.321 51.741 52.037 0.042 0.000 0.777 252 A CB 0.230 19.255 19.000 0.043 0.000 1.013 252 A HN 0.426 nan 8.150 nan 0.000 0.493 253 K N 1.327 121.756 120.400 0.050 0.000 2.355 253 K HA 0.105 4.425 4.320 -0.000 0.000 0.270 253 K C 0.115 176.745 176.600 0.050 0.000 1.003 253 K CA 0.351 56.667 56.287 0.048 0.000 0.957 253 K CB 0.502 33.029 32.500 0.045 0.000 0.939 253 K HN 0.658 nan 8.250 nan 0.000 0.482 254 D N 1.377 121.802 120.400 0.041 0.000 2.149 254 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 254 D C 1.731 178.057 176.300 0.043 0.000 1.001 254 D CA 2.284 56.306 54.000 0.036 0.000 0.849 254 D CB 0.032 40.848 40.800 0.028 0.000 0.939 254 D HN 0.703 nan 8.370 nan 0.000 0.449 255 S N -0.606 115.122 115.700 0.046 0.000 2.440 255 S HA -0.113 4.357 4.470 -0.000 0.000 0.238 255 S C 1.944 176.586 174.600 0.071 0.000 1.010 255 S CA 0.960 59.190 58.200 0.050 0.000 0.972 255 S CB -0.311 62.917 63.200 0.046 0.000 0.774 255 S HN 0.330 nan 8.310 nan 0.000 0.501 256 A N 0.782 123.656 122.820 0.090 0.000 2.251 256 A HA 0.327 4.647 4.320 -0.000 0.000 0.209 256 A C 1.080 178.769 177.584 0.174 0.000 1.187 256 A CA -0.132 51.995 52.037 0.149 0.000 0.823 256 A CB -0.071 19.012 19.000 0.138 0.000 0.846 256 A HN 0.532 nan 8.150 nan 0.000 0.486 257 K N -0.549 119.915 120.400 0.106 0.000 2.362 257 K HA 0.256 4.576 4.320 -0.000 0.000 0.245 257 K C -0.199 176.439 176.600 0.062 0.000 1.040 257 K CA -0.368 55.973 56.287 0.091 0.000 0.961 257 K CB 0.190 32.717 32.500 0.044 0.000 1.252 257 K HN 0.049 nan 8.250 nan 0.000 0.503 258 D N 1.014 121.447 120.400 0.055 0.000 2.802 258 D HA -0.197 4.443 4.640 -0.000 0.000 0.229 258 D C -1.321 174.985 176.300 0.010 0.000 1.203 258 D CA 0.826 54.856 54.000 0.051 0.000 0.712 258 D CB -0.932 39.893 40.800 0.043 0.000 0.973 258 D HN 0.470 nan 8.370 nan 0.000 0.407 259 N N 0.261 118.949 118.700 -0.020 0.000 2.405 259 N HA 0.471 5.211 4.740 -0.000 0.000 0.274 259 N C -0.674 174.649 175.510 -0.312 0.000 1.170 259 N CA -0.538 52.389 53.050 -0.205 0.000 0.848 259 N CB 1.280 39.582 38.487 -0.308 0.000 1.629 259 N HN 0.056 nan 8.380 nan 0.000 0.481 260 I N 1.912 122.228 120.570 -0.422 0.000 2.441 260 I HA 0.400 4.570 4.170 -0.000 0.000 0.295 260 I C -1.114 174.705 176.117 -0.497 0.000 0.994 260 I CA -0.532 60.569 61.300 -0.331 0.000 1.144 260 I CB 1.030 38.937 38.000 -0.156 0.000 1.314 260 I HN 0.366 nan 8.210 nan 0.000 0.445 261 Y N 3.808 124.090 120.300 -0.031 0.000 2.406 261 Y HA 0.362 4.912 4.550 -0.000 0.000 0.340 261 Y C -0.019 175.914 175.900 0.055 0.000 0.975 261 Y CA -1.195 56.906 58.100 0.001 0.000 1.056 261 Y CB 1.190 39.622 38.460 -0.047 0.000 1.210 261 Y HN 0.436 nan 8.280 nan 0.000 0.448 262 N N 2.079 120.954 118.700 0.292 0.000 2.447 262 N HA 0.134 4.874 4.740 -0.000 0.000 0.263 262 N C -0.943 174.677 175.510 0.183 0.000 1.226 262 N CA 0.117 53.386 53.050 0.365 0.000 0.906 262 N CB 1.201 39.853 38.487 0.276 0.000 1.060 262 N HN 0.312 nan 8.380 nan 0.000 0.468 263 V N 1.527 121.594 119.914 0.256 0.000 2.313 263 V HA 0.770 4.890 4.120 -0.000 0.000 0.278 263 V C 0.300 176.479 176.094 0.142 0.000 1.017 263 V CA -0.387 61.956 62.300 0.072 0.000 0.823 263 V CB 0.381 32.278 31.823 0.123 0.000 1.010 263 V HN 0.887 nan 8.190 nan 0.000 0.443 264 A N 4.180 127.008 122.820 0.013 0.000 2.573 264 A HA 0.777 5.097 4.320 -0.000 0.000 0.310 264 A C -0.181 177.455 177.584 0.086 0.000 1.142 264 A CA -0.052 51.976 52.037 -0.015 0.000 0.620 264 A CB 1.070 19.802 19.000 -0.445 0.000 1.382 264 A HN 0.345 nan 8.150 nan 0.000 0.545 265 V N -0.447 119.489 119.914 0.038 0.000 3.572 265 V HA 0.473 4.593 4.120 -0.000 0.000 0.260 265 V C 1.607 177.705 176.094 0.007 0.000 1.324 265 V CA 1.209 63.548 62.300 0.066 0.000 1.068 265 V CB 0.526 32.414 31.823 0.109 0.000 0.837 265 V HN 2.497 nan 8.190 nan 0.000 0.450 266 G N 0.828 109.595 108.800 -0.054 0.000 2.144 266 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 266 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 266 G C -0.312 174.573 174.900 -0.025 0.000 0.988 266 G CA 0.080 45.140 45.100 -0.067 0.000 0.659 266 G HN 0.459 nan 8.290 nan 0.000 0.522 267 D N -0.195 120.212 120.400 0.012 0.000 2.185 267 D HA 0.548 5.188 4.640 -0.000 0.000 0.247 267 D C 0.301 176.643 176.300 0.070 0.000 1.027 267 D CA -0.389 53.644 54.000 0.055 0.000 0.861 267 D CB 1.449 42.307 40.800 0.098 0.000 1.202 267 D HN 0.320 nan 8.370 nan 0.000 0.453 268 R N 0.757 121.304 120.500 0.079 0.000 2.310 268 R HA 0.444 4.784 4.340 -0.000 0.000 0.324 268 R C -0.957 175.427 176.300 0.140 0.000 0.955 268 R CA -0.449 55.704 56.100 0.089 0.000 0.830 268 R CB 0.855 31.187 30.300 0.053 0.000 1.154 268 R HN 0.467 nan 8.270 nan 0.000 0.458 269 T N 1.513 116.182 114.554 0.192 0.000 2.881 269 T HA 0.284 4.634 4.350 -0.000 0.000 0.290 269 T C 0.091 174.937 174.700 0.243 0.000 1.000 269 T CA -0.576 61.671 62.100 0.244 0.000 0.978 269 T CB 1.517 70.607 68.868 0.370 0.000 0.997 269 T HN 0.640 nan 8.240 nan 0.000 0.443 270 T N 2.425 117.079 114.554 0.168 0.000 2.828 270 T HA 0.365 4.715 4.350 -0.000 0.000 0.290 270 T C 1.666 176.476 174.700 0.184 0.000 1.019 270 T CA -0.806 61.396 62.100 0.170 0.000 1.031 270 T CB 0.444 69.391 68.868 0.131 0.000 1.001 270 T HN 0.588 nan 8.240 nan 0.000 0.531 271 L N 0.926 122.275 121.223 0.210 0.000 2.141 271 L HA -0.064 4.275 4.340 -0.000 0.000 0.209 271 L C 2.807 179.823 176.870 0.243 0.000 1.094 271 L CA 0.893 55.900 54.840 0.277 0.000 0.763 271 L CB -0.645 41.587 42.059 0.289 0.000 0.908 271 L HN 0.659 nan 8.230 nan 0.000 0.437 272 N N 0.391 119.172 118.700 0.136 0.000 2.043 272 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 272 N C 1.774 177.236 175.510 -0.080 0.000 1.037 272 N CA 1.519 54.596 53.050 0.045 0.000 0.851 272 N CB -0.229 38.301 38.487 0.072 0.000 1.027 272 N HN 0.384 nan 8.380 nan 0.000 0.422 273 E N 0.486 120.596 120.200 -0.149 0.000 2.085 273 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 273 E C 1.969 178.134 176.600 -0.725 0.000 0.994 273 E CA 0.618 56.734 56.400 -0.473 0.000 0.801 273 E CB -0.155 29.259 29.700 -0.477 0.000 0.743 273 E HN 0.137 nan 8.360 nan 0.000 0.453 274 L N 0.920 121.955 121.223 -0.313 0.000 2.012 274 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 274 L C 2.324 179.182 176.870 -0.020 0.000 1.073 274 L CA 2.252 57.000 54.840 -0.153 0.000 0.748 274 L CB -0.682 41.381 42.059 0.006 0.000 0.891 274 L HN 0.145 nan 8.230 nan 0.000 0.431 275 S N -0.949 114.752 115.700 0.002 0.000 2.374 275 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 275 S C 2.134 176.668 174.600 -0.109 0.000 1.037 275 S CA 1.076 59.155 58.200 -0.202 0.000 1.024 275 S CB -1.841 61.047 63.200 -0.521 0.000 0.861 275 S HN 0.522 nan 8.310 nan 0.000 0.456 276 G N 0.213 108.937 108.800 -0.126 0.000 2.422 276 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 276 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 276 G C 1.251 176.255 174.900 0.175 0.000 1.146 276 G CA 0.877 45.967 45.100 -0.016 0.000 0.769 276 G HN 0.541 nan 8.290 nan 0.000 0.547 277 Y N 0.566 120.877 120.300 0.019 0.000 2.200 277 Y HA 0.119 4.669 4.550 -0.000 0.000 0.290 277 Y C 2.727 178.617 175.900 -0.016 0.000 1.137 277 Y CA -0.278 57.819 58.100 -0.006 0.000 1.163 277 Y CB -0.696 37.736 38.460 -0.047 0.000 0.988 277 Y HN 0.149 nan 8.280 nan 0.000 0.518 278 I N -1.445 119.211 120.570 0.144 0.000 2.202 278 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 278 I C 2.356 178.510 176.117 0.062 0.000 1.091 278 I CA 1.455 62.791 61.300 0.060 0.000 1.368 278 I CB -0.582 37.445 38.000 0.045 0.000 1.058 278 I HN 0.112 nan 8.210 nan 0.000 0.410 279 Y N 2.182 122.461 120.300 -0.035 0.000 2.128 279 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 279 Y C 2.161 178.051 175.900 -0.017 0.000 1.154 279 Y CA 1.986 60.059 58.100 -0.045 0.000 1.149 279 Y CB -0.289 38.126 38.460 -0.075 0.000 0.976 279 Y HN 0.192 nan 8.280 nan 0.000 0.505 280 D N 0.102 120.557 120.400 0.092 0.000 2.092 280 D HA -0.173 4.466 4.640 -0.000 0.000 0.193 280 D C 2.048 178.295 176.300 -0.087 0.000 0.994 280 D CA 1.666 55.665 54.000 -0.001 0.000 0.828 280 D CB -0.297 40.566 40.800 0.105 0.000 0.963 280 D HN 0.439 nan 8.370 nan 0.000 0.450 281 E N 0.121 120.295 120.200 -0.044 0.000 2.204 281 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 281 E C 2.402 178.954 176.600 -0.080 0.000 0.989 281 E CA 0.135 56.502 56.400 -0.054 0.000 0.824 281 E CB -0.112 29.572 29.700 -0.026 0.000 0.756 281 E HN 0.355 nan 8.360 nan 0.000 0.477 282 L N 0.916 122.071 121.223 -0.113 0.000 2.072 282 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 282 L C 2.167 178.945 176.870 -0.154 0.000 1.079 282 L CA 0.622 55.386 54.840 -0.128 0.000 0.752 282 L CB -0.261 41.713 42.059 -0.142 0.000 0.906 282 L HN 0.055 nan 8.230 nan 0.000 0.436 283 N N 0.309 118.851 118.700 -0.264 0.000 2.094 283 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 283 N C 1.826 177.230 175.510 -0.177 0.000 1.023 283 N CA 1.413 54.312 53.050 -0.252 0.000 0.857 283 N CB -0.341 37.935 38.487 -0.352 0.000 1.013 283 N HN 0.251 nan 8.380 nan 0.000 0.426 284 L N 0.379 121.499 121.223 -0.172 0.000 2.353 284 L HA -0.035 4.305 4.340 -0.000 0.000 0.220 284 L C 0.585 177.265 176.870 -0.318 0.000 1.133 284 L CA 0.570 55.290 54.840 -0.199 0.000 0.798 284 L CB -0.208 41.769 42.059 -0.135 0.000 0.922 284 L HN 0.090 nan 8.230 nan 0.000 0.445 285 I N -0.111 120.330 120.570 -0.215 0.000 2.781 285 I HA 0.065 4.235 4.170 -0.000 0.000 0.303 285 I C 0.045 176.149 176.117 -0.023 0.000 1.161 285 I CA -0.343 60.855 61.300 -0.170 0.000 1.341 285 I CB -0.608 37.389 38.000 -0.004 0.000 1.585 285 I HN 0.203 nan 8.210 nan 0.000 0.567 286 H N 1.263 120.354 119.070 0.035 0.000 2.594 286 H HA -0.212 4.343 4.556 -0.000 0.000 0.316 286 H C 0.078 175.340 175.328 -0.111 0.000 1.107 286 H CA 0.830 56.860 56.048 -0.030 0.000 1.133 286 H CB -1.720 28.009 29.762 -0.054 0.000 1.459 286 H HN 0.622 nan 8.280 nan 0.000 0.411 294 K N 5.048 125.159 120.400 -0.483 0.000 2.259 294 K HA 0.641 4.961 4.320 -0.000 0.000 0.252 294 K C -1.518 174.941 176.600 -0.234 0.000 0.936 294 K CA -0.791 55.321 56.287 -0.291 0.000 0.810 294 K CB 2.473 34.766 32.500 -0.345 0.000 1.143 294 K HN 0.272 nan 8.250 nan 0.000 0.427 295 Y N 2.570 122.862 120.300 -0.014 0.000 2.328 295 Y HA 0.277 4.827 4.550 -0.000 0.000 0.337 295 Y C 0.583 176.516 175.900 0.055 0.000 1.008 295 Y CA -0.445 57.663 58.100 0.013 0.000 1.129 295 Y CB 1.112 39.550 38.460 -0.037 0.000 1.185 295 Y HN 0.517 nan 8.280 nan 0.000 0.476 296 R N 0.371 120.977 120.500 0.176 0.000 3.018 296 R HA 0.625 4.965 4.340 -0.000 0.000 0.243 296 R C -0.929 175.383 176.300 0.020 0.000 1.315 296 R CA -1.230 54.933 56.100 0.105 0.000 1.039 296 R CB 0.704 31.055 30.300 0.085 0.000 1.315 296 R HN 0.413 nan 8.270 nan 0.000 0.492 297 E N 0.593 120.807 120.200 0.023 0.000 2.398 297 E HA 0.089 4.439 4.350 -0.000 0.000 0.263 297 E C -1.048 175.567 176.600 0.026 0.000 1.046 297 E CA -0.277 56.144 56.400 0.035 0.000 0.908 297 E CB 0.238 29.994 29.700 0.095 0.000 0.963 297 E HN 0.343 nan 8.360 nan 0.000 0.431 298 F N 2.334 122.319 119.950 0.058 0.000 2.642 298 F HA -0.046 4.481 4.527 -0.000 0.000 0.371 298 F C 1.556 177.375 175.800 0.031 0.000 1.120 298 F CA 0.698 58.725 58.000 0.045 0.000 1.331 298 F CB 0.322 39.340 39.000 0.030 0.000 1.044 298 F HN 0.330 nan 8.300 nan 0.000 0.594 299 R N 2.405 123.029 120.500 0.207 0.000 2.401 299 R HA 0.144 4.484 4.340 -0.000 0.000 0.299 299 R C 0.014 176.385 176.300 0.118 0.000 1.064 299 R CA -0.284 55.890 56.100 0.124 0.000 1.000 299 R CB 0.522 30.871 30.300 0.082 0.000 0.973 299 R HN 0.818 nan 8.270 nan 0.000 0.438 300 S N 2.927 118.677 115.700 0.083 0.000 2.562 300 S HA 0.201 4.671 4.470 -0.000 0.000 0.281 300 S C 0.894 175.518 174.600 0.041 0.000 1.333 300 S CA 0.154 58.388 58.200 0.057 0.000 1.052 300 S CB 1.284 64.511 63.200 0.046 0.000 0.884 300 S HN 0.969 nan 8.310 nan 0.000 0.506 301 G N 1.595 110.410 108.800 0.025 0.000 2.273 301 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.280 301 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.280 301 G C -0.362 174.552 174.900 0.023 0.000 1.047 301 G CA 0.330 45.442 45.100 0.019 0.000 0.869 301 G HN 1.056 nan 8.290 nan 0.000 0.502 302 D N -0.565 119.849 120.400 0.023 0.000 2.177 302 D HA 0.505 5.145 4.640 -0.000 0.000 0.247 302 D C 0.682 176.985 176.300 0.005 0.000 1.063 302 D CA -0.437 53.580 54.000 0.028 0.000 0.867 302 D CB 1.559 42.400 40.800 0.068 0.000 1.168 302 D HN 0.100 nan 8.370 nan 0.000 0.445 303 V N 4.797 124.713 119.914 0.005 0.000 2.572 303 V HA 0.124 4.244 4.120 -0.000 0.000 0.291 303 V C 1.510 177.583 176.094 -0.034 0.000 1.039 303 V CA -0.090 62.206 62.300 -0.006 0.000 1.055 303 V CB 1.210 33.038 31.823 0.008 0.000 0.969 303 V HN 0.555 nan 8.190 nan 0.000 0.482 304 R N 3.399 123.849 120.500 -0.083 0.000 2.048 304 R HA 0.059 4.399 4.340 -0.000 0.000 0.224 304 R C 0.559 176.652 176.300 -0.346 0.000 1.163 304 R CA 1.335 57.296 56.100 -0.232 0.000 0.956 304 R CB 0.111 30.234 30.300 -0.295 0.000 0.849 304 R HN 0.769 nan 8.270 nan 0.000 0.435 305 H N -1.012 118.083 119.070 0.042 0.000 2.529 305 H HA 0.447 5.003 4.556 -0.000 0.000 0.348 305 H C -1.152 174.198 175.328 0.037 0.000 1.079 305 H CA -0.594 55.478 56.048 0.040 0.000 1.198 305 H CB 1.882 31.666 29.762 0.036 0.000 1.521 305 H HN 0.172 nan 8.280 nan 0.000 0.514 306 S N 2.912 118.711 115.700 0.166 0.000 2.647 306 S HA 0.332 4.802 4.470 -0.000 0.000 0.300 306 S C -1.112 173.581 174.600 0.154 0.000 1.129 306 S CA -0.616 57.678 58.200 0.156 0.000 1.029 306 S CB 1.134 64.415 63.200 0.135 0.000 1.007 306 S HN 0.730 nan 8.310 nan 0.000 0.484 307 Q N 3.437 123.311 119.800 0.124 0.000 2.280 307 Q HA 0.601 4.941 4.340 -0.000 0.000 0.259 307 Q C -1.345 174.572 176.000 -0.139 0.000 0.964 307 Q CA -0.613 55.186 55.803 -0.007 0.000 0.844 307 Q CB 1.745 30.478 28.738 -0.008 0.000 1.334 307 Q HN 0.832 nan 8.270 nan 0.000 0.423 308 A N 3.008 125.572 122.820 -0.427 0.000 2.331 308 A HA 0.323 4.643 4.320 -0.000 0.000 0.283 308 A C -0.500 176.928 177.584 -0.260 0.000 1.142 308 A CA -0.313 51.362 52.037 -0.603 0.000 0.812 308 A CB 0.758 19.022 19.000 -1.226 0.000 1.074 308 A HN 0.716 nan 8.150 nan 0.000 0.497 309 D N 2.308 122.617 120.400 -0.151 0.000 2.280 309 D HA 0.305 4.945 4.640 -0.000 0.000 0.243 309 D C 0.088 176.375 176.300 -0.021 0.000 1.129 309 D CA -0.049 53.915 54.000 -0.058 0.000 0.848 309 D CB 1.403 42.193 40.800 -0.016 0.000 1.107 309 D HN 0.085 nan 8.370 nan 0.000 0.471 310 V N 3.682 123.600 119.914 0.007 0.000 3.376 310 V HA -0.030 4.090 4.120 -0.000 0.000 0.313 310 V C 1.961 178.124 176.094 0.116 0.000 1.393 310 V CA 0.288 62.633 62.300 0.076 0.000 1.125 310 V CB 0.253 32.146 31.823 0.117 0.000 1.037 310 V HN 0.608 nan 8.190 nan 0.000 0.440 311 T N 0.046 114.649 114.554 0.081 0.000 2.759 311 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 311 T C 1.947 176.715 174.700 0.114 0.000 1.042 311 T CA 1.770 63.918 62.100 0.081 0.000 1.140 311 T CB -0.041 68.860 68.868 0.056 0.000 0.864 311 T HN 0.442 nan 8.240 nan 0.000 0.455 312 K N 1.007 121.493 120.400 0.143 0.000 2.009 312 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 312 K C 2.569 179.327 176.600 0.264 0.000 1.049 312 K CA 1.438 57.850 56.287 0.208 0.000 0.929 312 K CB -0.386 32.247 32.500 0.221 0.000 0.714 312 K HN 0.287 nan 8.250 nan 0.000 0.440 313 A N 1.332 124.297 122.820 0.242 0.000 1.883 313 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 313 A C 2.135 179.782 177.584 0.104 0.000 1.186 313 A CA 1.788 53.856 52.037 0.053 0.000 0.624 313 A CB -0.699 18.286 19.000 -0.025 0.000 0.822 313 A HN 0.379 nan 8.150 nan 0.000 0.444 314 I N -0.103 120.573 120.570 0.176 0.000 2.151 314 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 314 I C 1.993 178.156 176.117 0.076 0.000 1.080 314 I CA 1.789 63.158 61.300 0.115 0.000 1.339 314 I CB -0.445 37.597 38.000 0.069 0.000 1.039 314 I HN 0.279 nan 8.210 nan 0.000 0.409 315 D N 0.433 120.883 120.400 0.083 0.000 2.091 315 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 315 D C 2.306 178.650 176.300 0.072 0.000 0.980 315 D CA 1.329 55.373 54.000 0.073 0.000 0.831 315 D CB -0.168 40.680 40.800 0.079 0.000 0.987 315 D HN 0.276 nan 8.370 nan 0.000 0.460 316 L N -0.373 120.906 121.223 0.094 0.000 2.202 316 L HA 0.114 4.454 4.340 -0.000 0.000 0.205 316 L C 2.052 178.934 176.870 0.021 0.000 1.083 316 L CA 0.433 55.331 54.840 0.095 0.000 0.790 316 L CB 0.079 42.269 42.059 0.219 0.000 0.942 316 L HN -0.033 nan 8.230 nan 0.000 0.452 317 L N -0.870 120.315 121.223 -0.062 0.000 2.616 317 L HA 0.129 4.469 4.340 -0.000 0.000 0.229 317 L C 0.360 177.226 176.870 -0.007 0.000 1.110 317 L CA 0.010 54.789 54.840 -0.101 0.000 0.884 317 L CB 0.228 42.107 42.059 -0.300 0.000 1.115 317 L HN 0.164 nan 8.230 nan 0.000 0.481 318 K N -0.322 120.095 120.400 0.029 0.000 3.167 318 K HA -0.254 4.066 4.320 -0.000 0.000 0.272 318 K C -0.314 176.332 176.600 0.076 0.000 1.137 318 K CA 0.443 56.760 56.287 0.049 0.000 0.800 318 K CB -2.339 30.187 32.500 0.043 0.000 1.253 318 K HN 0.232 nan 8.250 nan 0.000 0.497 319 Y N 1.925 122.186 120.300 -0.064 0.000 2.411 319 Y HA 0.149 4.699 4.550 0.000 0.000 0.333 319 Y C 0.265 176.134 175.900 -0.051 0.000 1.186 319 Y CA -0.316 57.736 58.100 -0.080 0.000 1.381 319 Y CB 0.676 39.070 38.460 -0.111 0.000 1.273 319 Y HN -0.004 nan 8.280 nan 0.000 0.546 320 R N 7.290 127.429 120.500 -0.602 0.000 2.412 320 R HA 0.277 4.617 4.340 -0.000 0.000 0.304 320 R C -2.966 172.793 176.300 -0.902 0.000 1.066 320 R CA -2.213 53.534 56.100 -0.588 0.000 0.923 320 R CB 0.925 31.079 30.300 -0.243 0.000 1.156 320 R HN 0.532 nan 8.270 nan 0.000 0.513 321 P HA 0.059 nan 4.420 nan 0.000 0.265 321 P C -0.101 177.046 177.300 -0.254 0.000 1.222 321 P CA 0.139 62.884 63.100 -0.591 0.000 0.767 321 P CB 0.963 32.490 31.700 -0.288 0.000 0.801 322 N N 3.569 122.184 118.700 -0.141 0.000 2.531 322 N HA 0.124 4.864 4.740 -0.000 0.000 0.223 322 N C 0.257 175.755 175.510 -0.020 0.000 1.023 322 N CA 0.149 53.156 53.050 -0.071 0.000 1.124 322 N CB -0.264 38.198 38.487 -0.042 0.000 1.427 322 N HN 0.247 nan 8.380 nan 0.000 0.558 323 I N 1.726 122.309 120.570 0.023 0.000 2.471 323 I HA 0.065 4.235 4.170 -0.000 0.000 0.286 323 I C 0.319 176.474 176.117 0.064 0.000 1.079 323 I CA 0.130 61.438 61.300 0.013 0.000 1.398 323 I CB 0.885 38.870 38.000 -0.026 0.000 1.403 323 I HN 0.160 nan 8.210 nan 0.000 0.530 324 K N 4.923 125.350 120.400 0.045 0.000 2.177 324 K HA 0.413 4.733 4.320 -0.000 0.000 0.238 324 K C 1.004 177.693 176.600 0.149 0.000 1.015 324 K CA -0.754 55.591 56.287 0.098 0.000 0.922 324 K CB 0.981 33.509 32.500 0.047 0.000 1.127 324 K HN 0.306 nan 8.250 nan 0.000 0.469 325 I N 0.846 121.531 120.570 0.191 0.000 2.087 325 I HA -0.343 3.827 4.170 -0.000 0.000 0.240 325 I C 2.209 178.358 176.117 0.053 0.000 1.054 325 I CA 1.706 63.120 61.300 0.190 0.000 1.311 325 I CB -0.516 37.570 38.000 0.144 0.000 1.024 325 I HN 0.479 nan 8.210 nan 0.000 0.402 326 R N 0.496 120.951 120.500 -0.075 0.000 2.073 326 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 326 R C 2.308 178.555 176.300 -0.088 0.000 1.134 326 R CA 1.766 57.769 56.100 -0.161 0.000 0.952 326 R CB -0.524 29.612 30.300 -0.273 0.000 0.850 326 R HN 0.657 nan 8.270 nan 0.000 0.433 327 E N 0.060 120.216 120.200 -0.073 0.000 2.347 327 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 327 E C 1.809 178.312 176.600 -0.161 0.000 1.008 327 E CA 1.151 57.493 56.400 -0.097 0.000 0.852 327 E CB -0.013 29.630 29.700 -0.095 0.000 0.783 327 E HN 0.312 nan 8.360 nan 0.000 0.505 328 G N 0.982 109.716 108.800 -0.111 0.000 2.396 328 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 328 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 328 G C 1.424 176.430 174.900 0.176 0.000 1.166 328 G CA 0.477 45.440 45.100 -0.228 0.000 0.793 328 G HN 0.188 nan 8.290 nan 0.000 0.533 329 L N 0.689 122.055 121.223 0.238 0.000 2.042 329 L HA 0.037 4.377 4.340 -0.000 0.000 0.210 329 L C 2.750 179.674 176.870 0.091 0.000 1.076 329 L CA 1.506 56.432 54.840 0.143 0.000 0.749 329 L CB -0.781 41.261 42.059 -0.029 0.000 0.893 329 L HN 0.214 nan 8.230 nan 0.000 0.432 330 R N -0.811 119.701 120.500 0.020 0.000 2.096 330 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 330 R C 2.256 178.573 176.300 0.029 0.000 1.127 330 R CA 1.239 57.342 56.100 0.005 0.000 0.968 330 R CB -0.178 30.102 30.300 -0.034 0.000 0.861 330 R HN 0.328 nan 8.270 nan 0.000 0.440 331 L N -0.189 121.032 121.223 -0.004 0.000 2.313 331 L HA -0.052 4.288 4.340 -0.000 0.000 0.214 331 L C 2.098 179.068 176.870 0.167 0.000 1.119 331 L CA 0.793 55.649 54.840 0.026 0.000 0.809 331 L CB 0.074 42.062 42.059 -0.118 0.000 0.933 331 L HN 0.181 nan 8.230 nan 0.000 0.449 332 S N -1.117 114.728 115.700 0.243 0.000 2.404 332 S HA -0.017 4.453 4.470 -0.000 0.000 0.223 332 S C 1.946 176.821 174.600 0.459 0.000 1.040 332 S CA 0.492 58.928 58.200 0.393 0.000 0.957 332 S CB 0.045 63.551 63.200 0.510 0.000 0.826 332 S HN 0.177 nan 8.310 nan 0.000 0.491 333 M N 1.408 121.195 119.600 0.312 0.000 2.089 333 M HA -0.057 4.423 4.480 -0.000 0.000 0.257 333 M C -0.958 175.499 176.300 0.263 0.000 1.071 333 M CA 1.432 56.890 55.300 0.263 0.000 1.096 333 M CB -2.881 29.785 32.600 0.111 0.000 1.330 333 M HN 0.097 nan 8.290 nan 0.000 0.403 334 P HA -0.190 nan 4.420 nan 0.000 0.217 334 P C 1.488 178.894 177.300 0.177 0.000 1.148 334 P CA 1.226 64.419 63.100 0.155 0.000 0.828 334 P CB -0.366 31.413 31.700 0.130 0.000 0.783 335 W N -1.130 120.214 121.300 0.073 0.000 2.388 335 W HA -0.183 4.476 4.660 -0.000 0.000 0.294 335 W C 1.883 178.366 176.519 -0.060 0.000 1.212 335 W CA 1.348 58.679 57.345 -0.023 0.000 1.271 335 W CB -0.759 28.637 29.460 -0.107 0.000 1.126 335 W HN -0.076 nan 8.180 nan 0.000 0.535 336 Y N -0.752 119.737 120.300 0.316 0.000 2.263 336 Y HA -0.183 4.367 4.550 -0.000 0.000 0.292 336 Y C 2.408 178.327 175.900 0.031 0.000 1.130 336 Y CA 1.653 59.877 58.100 0.207 0.000 1.179 336 Y CB -0.982 37.626 38.460 0.246 0.000 0.998 336 Y HN -0.262 nan 8.280 nan 0.000 0.532 337 V N 0.120 120.109 119.914 0.124 0.000 2.261 337 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 337 V C 2.393 178.457 176.094 -0.051 0.000 1.047 337 V CA 2.245 64.546 62.300 0.001 0.000 1.015 337 V CB -0.560 31.255 31.823 -0.013 0.000 0.642 337 V HN 0.278 nan 8.190 nan 0.000 0.446 338 R N -1.037 119.403 120.500 -0.100 0.000 2.115 338 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 338 R C 2.164 178.308 176.300 -0.260 0.000 1.111 338 R CA 1.657 57.656 56.100 -0.169 0.000 0.976 338 R CB -0.281 29.906 30.300 -0.189 0.000 0.870 338 R HN 0.513 nan 8.270 nan 0.000 0.445 339 F N 0.136 119.756 119.950 -0.550 0.000 2.293 339 F HA 0.029 4.556 4.527 -0.000 0.000 0.297 339 F C 1.409 176.991 175.800 -0.363 0.000 1.089 339 F CA 1.070 58.677 58.000 -0.655 0.000 1.377 339 F CB 0.198 38.482 39.000 -1.193 0.000 1.051 339 F HN -0.041 nan 8.300 nan 0.000 0.511 340 L N 0.498 121.614 121.223 -0.178 0.000 2.529 340 L HA 0.031 4.371 4.340 -0.000 0.000 0.223 340 L C 1.409 178.181 176.870 -0.163 0.000 1.113 340 L CA -0.102 54.645 54.840 -0.156 0.000 0.861 340 L CB -0.567 41.515 42.059 0.039 0.000 1.012 340 L HN -0.008 nan 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