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 3al6_1_C DATA FIRST_RESID 6 DATA SEQUENCE LPVPRLEGVS REQFMQHLYP QRKPLVLEGI DLGPCTSKWT VDYLSQXXXX DATA SEQUENCE XXVKIHVAAV XXXXXXXXXX XXRTLPFDQL VQRAAEEXXX XXXVSEDEKY DATA SEQUENCE YLRSLGEDPX XXXXDIRKQF PLLKGDIKFP EFFKEEQFFS SVFRISSPGL DATA SEQUENCE XXWTHYDVMD NLLIQVTGKK RVVLFSPRDA QYLYLKGTKS EVXNIDNPDL DATA SEQUENCE AKYPLFSKAR RYECSLEAGD VLFIPALWFH NVISEEFGVG VNIFWKHLPS DATA SEQUENCE ECYDKTDXYG NKDPTAASRA AQILDRALKT LAELPEEYRD FYARRMVLHI DATA SEQUENCE QDKAYS 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.786 176.870 -0.140 0.000 1.165 6 L CA 0.000 54.701 54.840 -0.231 0.000 0.813 6 L CB 0.000 41.740 42.059 -0.532 0.000 0.961 7 P HA 0.315 nan 4.420 nan 0.000 0.298 7 P C -0.974 176.338 177.300 0.020 0.000 1.314 7 P CA -0.525 62.562 63.100 -0.022 0.000 0.854 7 P CB 1.932 33.622 31.700 -0.018 0.000 1.019 8 V N 3.774 123.728 119.914 0.065 0.000 2.432 8 V HA 0.410 4.530 4.120 0.001 0.000 0.275 8 V C -2.399 173.717 176.094 0.037 0.000 1.043 8 V CA -2.588 59.759 62.300 0.079 0.000 0.925 8 V CB 0.274 32.140 31.823 0.072 0.000 0.985 8 V HN 0.405 nan 8.190 nan 0.000 0.466 9 P HA -0.004 nan 4.420 nan 0.000 0.260 9 P C -0.876 176.440 177.300 0.026 0.000 1.147 9 P CA 0.856 63.971 63.100 0.025 0.000 0.758 9 P CB 0.012 31.727 31.700 0.025 0.000 0.744 10 R N 3.341 123.855 120.500 0.023 0.000 2.387 10 R HA 0.599 4.939 4.340 0.001 0.000 0.314 10 R C -0.449 175.867 176.300 0.026 0.000 0.958 10 R CA -0.741 55.374 56.100 0.025 0.000 0.846 10 R CB 1.185 31.496 30.300 0.020 0.000 1.147 10 R HN 0.409 nan 8.270 nan 0.000 0.447 11 L N 3.072 124.315 121.223 0.033 0.000 2.356 11 L HA 0.419 4.759 4.340 0.001 0.000 0.277 11 L C 0.094 176.984 176.870 0.034 0.000 0.996 11 L CA -0.860 54.002 54.840 0.037 0.000 0.822 11 L CB 1.876 43.966 42.059 0.052 0.000 1.256 11 L HN 0.681 nan 8.230 nan 0.000 0.413 12 E N 1.353 121.569 120.200 0.027 0.000 2.222 12 E HA 0.571 4.921 4.350 0.001 0.000 0.272 12 E C 0.395 177.010 176.600 0.024 0.000 0.982 12 E CA -0.828 55.585 56.400 0.022 0.000 0.842 12 E CB 1.756 31.463 29.700 0.012 0.000 1.144 12 E HN 0.717 nan 8.360 nan 0.000 0.397 13 G N 1.006 109.817 108.800 0.019 0.000 2.370 13 G HA2 -0.210 3.751 3.960 0.001 0.000 0.293 13 G HA3 -0.210 3.751 3.960 0.001 0.000 0.293 13 G C 0.076 174.996 174.900 0.034 0.000 0.992 13 G CA 0.305 45.414 45.100 0.016 0.000 1.247 13 G HN 0.802 nan 8.290 nan 0.000 0.505 14 V N -1.251 118.697 119.914 0.056 0.000 2.407 14 V HA 0.815 4.935 4.120 0.001 0.000 0.278 14 V C 0.723 176.876 176.094 0.099 0.000 1.037 14 V CA -0.439 61.918 62.300 0.095 0.000 0.900 14 V CB 1.627 33.535 31.823 0.142 0.000 0.983 14 V HN 0.792 nan 8.190 nan 0.000 0.459 15 S N 3.796 119.548 115.700 0.087 0.000 2.545 15 S HA 0.523 4.993 4.470 0.001 0.000 0.275 15 S C 1.619 176.286 174.600 0.111 0.000 1.299 15 S CA 0.277 58.509 58.200 0.053 0.000 1.048 15 S CB 1.328 64.545 63.200 0.029 0.000 0.938 15 S HN 1.337 nan 8.310 nan 0.000 0.496 16 R N 3.022 123.534 120.500 0.020 0.000 2.133 16 R HA -0.165 4.176 4.340 0.001 0.000 0.245 16 R C 2.401 178.782 176.300 0.134 0.000 1.137 16 R CA 3.134 59.261 56.100 0.045 0.000 0.947 16 R CB -2.342 27.842 30.300 -0.193 0.000 0.865 16 R HN 1.019 nan 8.270 nan 0.000 0.437 17 E N 0.719 120.948 120.200 0.049 0.000 2.114 17 E HA -0.346 4.004 4.350 0.001 0.000 0.199 17 E C 2.035 178.684 176.600 0.082 0.000 1.008 17 E CA 2.031 58.460 56.400 0.049 0.000 0.810 17 E CB -0.704 29.005 29.700 0.015 0.000 0.739 17 E HN 0.894 nan 8.360 nan 0.000 0.456 18 Q N -1.712 118.149 119.800 0.102 0.000 2.016 18 Q HA -0.095 4.246 4.340 0.001 0.000 0.200 18 Q C 2.152 178.235 176.000 0.139 0.000 0.978 18 Q CA 1.529 57.393 55.803 0.102 0.000 0.833 18 Q CB -0.322 28.475 28.738 0.098 0.000 0.895 18 Q HN 0.570 nan 8.270 nan 0.000 0.427 19 F N 1.175 121.153 119.950 0.046 0.000 2.025 19 F HA -0.376 4.151 4.527 0.001 0.000 0.297 19 F C 2.197 178.019 175.800 0.036 0.000 1.171 19 F CA 2.273 60.288 58.000 0.024 0.000 1.204 19 F CB -0.572 38.471 39.000 0.072 0.000 0.948 19 F HN 0.165 nan 8.300 nan 0.000 0.512 20 M N 0.681 120.400 119.600 0.199 0.000 2.190 20 M HA -0.357 4.123 4.480 0.001 0.000 0.252 20 M C 2.409 178.718 176.300 0.015 0.000 1.076 20 M CA 2.897 58.236 55.300 0.065 0.000 1.079 20 M CB -1.949 30.703 32.600 0.086 0.000 1.303 20 M HN 0.521 nan 8.290 nan 0.000 0.412 21 Q N -1.784 118.031 119.800 0.025 0.000 1.994 21 Q HA -0.067 4.273 4.340 0.001 0.000 0.198 21 Q C 2.126 178.120 176.000 -0.010 0.000 0.976 21 Q CA 2.504 58.315 55.803 0.014 0.000 0.828 21 Q CB -1.828 26.922 28.738 0.020 0.000 0.894 21 Q HN 0.866 nan 8.270 nan 0.000 0.432 22 H N -0.482 118.574 119.070 -0.023 0.000 2.361 22 H HA 0.451 5.007 4.556 0.001 0.000 0.308 22 H C 2.311 177.584 175.328 -0.092 0.000 1.053 22 H CA 1.162 57.188 56.048 -0.036 0.000 1.377 22 H CB -0.073 29.682 29.762 -0.012 0.000 1.434 22 H HN 0.373 nan 8.280 nan 0.000 0.548 23 L N -1.466 119.653 121.223 -0.173 0.000 2.068 23 L HA -0.014 4.326 4.340 0.001 0.000 0.204 23 L C 2.610 179.214 176.870 -0.443 0.000 1.076 23 L CA 1.511 56.177 54.840 -0.289 0.000 0.753 23 L CB -0.499 41.369 42.059 -0.317 0.000 0.910 23 L HN 0.569 nan 8.230 nan 0.000 0.439 24 Y N 1.539 121.310 120.300 -0.882 0.000 2.114 24 Y HA -0.193 4.357 4.550 0.001 0.000 0.284 24 Y C -0.253 175.484 175.900 -0.272 0.000 1.143 24 Y CA 1.792 59.432 58.100 -0.766 0.000 1.135 24 Y CB -1.331 36.675 38.460 -0.756 0.000 0.980 24 Y HN 0.054 nan 8.280 nan 0.000 0.499 25 P HA -0.356 nan 4.420 nan 0.000 0.219 25 P C 1.677 178.905 177.300 -0.120 0.000 1.161 25 P CA 3.336 66.383 63.100 -0.088 0.000 0.909 25 P CB -0.609 31.073 31.700 -0.029 0.000 0.793 26 Q N -0.539 119.193 119.800 -0.113 0.000 2.290 26 Q HA -0.233 4.107 4.340 0.001 0.000 0.211 26 Q C 1.274 177.228 176.000 -0.075 0.000 0.991 26 Q CA 1.996 57.755 55.803 -0.074 0.000 0.893 26 Q CB -1.201 27.497 28.738 -0.067 0.000 0.913 26 Q HN 0.150 nan 8.270 nan 0.000 0.428 27 R N -0.472 119.948 120.500 -0.134 0.000 3.531 27 R HA -0.110 4.230 4.340 0.001 0.000 0.280 27 R C -0.949 175.243 176.300 -0.180 0.000 1.130 27 R CA 1.379 57.401 56.100 -0.131 0.000 0.757 27 R CB -2.360 27.907 30.300 -0.055 0.000 1.218 27 R HN 0.770 nan 8.270 nan 0.000 0.454 28 K N 0.444 120.705 120.400 -0.230 0.000 2.375 28 K HA 0.496 4.816 4.320 0.001 0.000 0.249 28 K C -2.269 173.990 176.600 -0.569 0.000 0.942 28 K CA -1.913 54.092 56.287 -0.471 0.000 0.806 28 K CB 2.770 35.150 32.500 -0.200 0.000 1.227 28 K HN -0.171 nan 8.250 nan 0.000 0.430 29 P HA 0.218 nan 4.420 nan 0.000 0.272 29 P C -1.036 176.106 177.300 -0.264 0.000 1.240 29 P CA -0.389 62.274 63.100 -0.728 0.000 0.791 29 P CB 0.398 31.575 31.700 -0.871 0.000 0.978 30 L N -1.189 119.985 121.223 -0.081 0.000 3.077 30 L HA 0.419 4.759 4.340 0.001 0.000 0.254 30 L C -0.899 176.008 176.870 0.061 0.000 0.959 30 L CA -1.183 53.666 54.840 0.016 0.000 1.030 30 L CB 0.373 42.466 42.059 0.056 0.000 1.679 30 L HN 0.231 nan 8.230 nan 0.000 0.468 31 V N 3.086 123.021 119.914 0.035 0.000 2.509 31 V HA 0.702 4.822 4.120 0.001 0.000 0.284 31 V C -0.453 175.665 176.094 0.039 0.000 1.047 31 V CA -0.290 62.031 62.300 0.035 0.000 0.952 31 V CB 1.447 33.283 31.823 0.022 0.000 0.988 31 V HN 0.749 nan 8.190 nan 0.000 0.469 32 L N 6.013 127.255 121.223 0.032 0.000 2.276 32 L HA 0.574 4.914 4.340 0.001 0.000 0.286 32 L C 0.408 177.293 176.870 0.025 0.000 1.024 32 L CA -0.329 54.528 54.840 0.028 0.000 0.826 32 L CB 1.001 43.065 42.059 0.009 0.000 1.211 32 L HN 0.698 nan 8.230 nan 0.000 0.422 33 E N 1.967 122.181 120.200 0.022 0.000 2.392 33 E HA 0.207 4.558 4.350 0.001 0.000 0.259 33 E C 0.623 177.228 176.600 0.008 0.000 1.108 33 E CA -0.072 56.337 56.400 0.014 0.000 0.916 33 E CB 0.851 30.557 29.700 0.011 0.000 0.989 33 E HN 0.793 nan 8.360 nan 0.000 0.432 34 G N 3.185 111.984 108.800 -0.002 0.000 2.121 34 G HA2 -0.238 3.722 3.960 0.001 0.000 0.237 34 G HA3 -0.238 3.722 3.960 0.001 0.000 0.237 34 G C -0.012 174.878 174.900 -0.016 0.000 0.628 34 G CA 0.274 45.365 45.100 -0.014 0.000 1.062 34 G HN 0.340 nan 8.290 nan 0.000 0.350 35 I N 0.262 120.821 120.570 -0.018 0.000 2.525 35 I HA 0.272 4.442 4.170 0.001 0.000 0.301 35 I C 0.112 176.193 176.117 -0.060 0.000 0.992 35 I CA -1.082 60.202 61.300 -0.025 0.000 1.162 35 I CB 1.760 39.764 38.000 0.006 0.000 1.332 35 I HN 0.118 nan 8.210 nan 0.000 0.458 36 D N 5.388 125.738 120.400 -0.083 0.000 2.545 36 D HA 0.133 4.773 4.640 0.001 0.000 0.227 36 D C 1.104 177.329 176.300 -0.126 0.000 1.150 36 D CA 0.100 54.037 54.000 -0.104 0.000 1.046 36 D CB 0.176 40.912 40.800 -0.107 0.000 1.098 36 D HN 0.474 nan 8.370 nan 0.000 0.502 37 L N 1.641 122.786 121.223 -0.129 0.000 2.353 37 L HA 0.079 4.419 4.340 0.001 0.000 0.220 37 L C 1.571 178.310 176.870 -0.217 0.000 1.133 37 L CA 0.553 55.299 54.840 -0.156 0.000 0.798 37 L CB -0.856 41.107 42.059 -0.160 0.000 0.922 37 L HN 0.531 nan 8.230 nan 0.000 0.445 38 G N -0.437 108.240 108.800 -0.204 0.000 2.685 38 G HA2 -0.180 3.781 3.960 0.001 0.000 0.387 38 G HA3 -0.180 3.781 3.960 0.001 0.000 0.387 38 G C -2.126 172.606 174.900 -0.280 0.000 1.324 38 G CA -0.377 44.594 45.100 -0.216 0.000 0.878 38 G HN -0.043 nan 8.290 nan 0.000 0.527 39 P HA -0.130 nan 4.420 nan 0.000 0.223 39 P C 2.209 179.196 177.300 -0.523 0.000 1.140 39 P CA 2.230 65.152 63.100 -0.296 0.000 0.783 39 P CB -0.722 30.858 31.700 -0.200 0.000 0.759 40 C N -2.609 116.200 119.300 -0.819 0.000 2.413 40 C HA -0.140 4.320 4.460 0.001 0.000 0.277 40 C C 2.748 177.105 174.990 -1.054 0.000 1.265 40 C CA 1.338 59.326 59.018 -1.716 0.000 1.752 40 C CB -2.379 24.040 27.740 -2.201 0.000 1.998 40 C HN 0.295 nan 8.230 nan 0.000 0.489 41 T N 1.015 115.241 114.554 -0.547 0.000 2.668 41 T HA -0.029 4.321 4.350 0.001 0.000 0.258 41 T C 2.256 176.853 174.700 -0.172 0.000 1.051 41 T CA 3.130 65.066 62.100 -0.275 0.000 1.155 41 T CB -0.866 67.894 68.868 -0.179 0.000 0.864 41 T HN 0.724 nan 8.240 nan 0.000 0.413 42 S N 1.166 116.762 115.700 -0.172 0.000 2.383 42 S HA 0.079 4.549 4.470 0.001 0.000 0.227 42 S C 2.404 176.925 174.600 -0.131 0.000 1.026 42 S CA 2.227 60.358 58.200 -0.115 0.000 0.981 42 S CB -1.038 62.100 63.200 -0.103 0.000 0.818 42 S HN 0.804 nan 8.310 nan 0.000 0.472 43 K N 0.044 120.307 120.400 -0.227 0.000 2.057 43 K HA -0.037 4.283 4.320 0.001 0.000 0.206 43 K C 0.717 177.138 176.600 -0.299 0.000 1.050 43 K CA 1.057 57.168 56.287 -0.294 0.000 0.935 43 K CB -1.106 31.174 32.500 -0.367 0.000 0.715 43 K HN 0.670 nan 8.250 nan 0.000 0.439 44 W N 3.025 124.144 121.300 -0.302 0.000 1.839 44 W HA 0.254 4.915 4.660 0.001 0.000 0.489 44 W C 0.676 177.234 176.519 0.066 0.000 0.789 44 W CA -0.113 57.178 57.345 -0.091 0.000 1.900 44 W CB -1.274 28.247 29.460 0.102 0.000 1.773 44 W HN 0.377 nan 8.180 nan 0.000 0.251 45 T N -1.864 112.848 114.554 0.263 0.000 2.904 45 T HA 0.167 4.517 4.350 0.001 0.000 0.290 45 T C 1.241 176.073 174.700 0.221 0.000 1.018 45 T CA -0.226 61.995 62.100 0.201 0.000 1.075 45 T CB 2.059 71.014 68.868 0.145 0.000 0.986 45 T HN 0.182 nan 8.240 nan 0.000 0.523 46 V N 1.717 121.713 119.914 0.136 0.000 2.278 46 V HA -0.168 3.952 4.120 0.001 0.000 0.251 46 V C 2.435 178.579 176.094 0.083 0.000 1.062 46 V CA 3.169 65.526 62.300 0.094 0.000 1.038 46 V CB -1.580 30.282 31.823 0.065 0.000 0.646 46 V HN 1.079 nan 8.190 nan 0.000 0.447 47 D N -1.934 118.523 120.400 0.095 0.000 2.183 47 D HA -0.238 4.402 4.640 0.001 0.000 0.203 47 D C 1.983 178.338 176.300 0.091 0.000 0.969 47 D CA 1.292 55.337 54.000 0.075 0.000 0.842 47 D CB -0.676 40.167 40.800 0.072 0.000 0.957 47 D HN 0.872 nan 8.370 nan 0.000 0.484 48 Y N 0.885 121.201 120.300 0.025 0.000 2.200 48 Y HA 0.109 4.659 4.550 0.001 0.000 0.290 48 Y C 2.787 178.678 175.900 -0.016 0.000 1.137 48 Y CA 2.344 60.459 58.100 0.027 0.000 1.163 48 Y CB -0.405 38.101 38.460 0.075 0.000 0.988 48 Y HN 0.273 nan 8.280 nan 0.000 0.518 49 L N -0.855 120.327 121.223 -0.069 0.000 2.141 49 L HA -0.086 4.254 4.340 0.001 0.000 0.209 49 L C 2.502 179.236 176.870 -0.228 0.000 1.094 49 L CA 2.340 57.022 54.840 -0.265 0.000 0.763 49 L CB -1.747 40.243 42.059 -0.115 0.000 0.908 49 L HN 0.457 nan 8.230 nan 0.000 0.437 50 S N -0.866 114.761 115.700 -0.122 0.000 2.359 50 S HA -0.113 4.357 4.470 0.001 0.000 0.222 50 S C 1.624 176.145 174.600 -0.133 0.000 1.038 50 S CA 1.599 59.743 58.200 -0.094 0.000 1.051 50 S CB -0.658 62.515 63.200 -0.045 0.000 0.944 50 S HN 1.158 nan 8.310 nan 0.000 0.433 59 K N 0.090 120.520 120.400 0.050 0.000 2.395 59 K HA 0.840 5.161 4.320 0.001 0.000 0.283 59 K C -0.239 176.394 176.600 0.055 0.000 1.068 59 K CA 0.755 57.073 56.287 0.052 0.000 1.039 59 K CB -0.698 31.839 32.500 0.062 0.000 0.924 59 K HN 2.433 nan 8.250 nan 0.000 0.468 60 I N 0.341 120.939 120.570 0.046 0.000 2.412 60 I HA 0.728 4.898 4.170 0.001 0.000 0.296 60 I C 0.369 176.516 176.117 0.049 0.000 0.987 60 I CA -0.550 60.777 61.300 0.045 0.000 1.180 60 I CB 0.433 38.454 38.000 0.034 0.000 1.340 60 I HN 1.165 nan 8.210 nan 0.000 0.455 61 H N 3.990 123.093 119.070 0.055 0.000 2.700 61 H HA 0.824 5.381 4.556 0.001 0.000 0.269 61 H C -0.352 175.013 175.328 0.060 0.000 1.222 61 H CA -0.194 55.892 56.048 0.064 0.000 1.254 61 H CB 0.409 30.221 29.762 0.083 0.000 1.413 61 H HN 2.137 nan 8.280 nan 0.000 0.507 62 V N 2.033 121.978 119.914 0.052 0.000 2.455 62 V HA 0.754 4.875 4.120 0.001 0.000 0.273 62 V C 0.729 176.856 176.094 0.054 0.000 1.045 62 V CA -0.158 62.170 62.300 0.048 0.000 0.976 62 V CB 0.399 32.245 31.823 0.038 0.000 0.993 62 V HN 1.325 nan 8.190 nan 0.000 0.475 63 A N 4.112 126.967 122.820 0.060 0.000 2.318 63 A HA 0.765 5.085 4.320 0.001 0.000 0.324 63 A C 0.763 178.379 177.584 0.053 0.000 1.170 63 A CA 0.082 52.158 52.037 0.065 0.000 0.810 63 A CB 1.428 20.481 19.000 0.088 0.000 1.198 63 A HN 2.122 nan 8.150 nan 0.000 0.484 64 A N 2.080 124.928 122.820 0.046 0.000 2.308 64 A HA 0.492 4.812 4.320 0.001 0.000 0.217 64 A C 0.615 178.222 177.584 0.038 0.000 1.216 64 A CA 0.912 52.972 52.037 0.038 0.000 0.864 64 A CB -0.629 18.390 19.000 0.031 0.000 0.902 64 A HN 1.668 nan 8.150 nan 0.000 0.499 79 T N -0.020 114.546 114.554 0.020 0.000 2.840 79 T HA 0.978 5.329 4.350 0.001 0.000 0.287 79 T C -0.041 174.667 174.700 0.013 0.000 0.991 79 T CA 0.140 62.250 62.100 0.018 0.000 0.964 79 T CB 0.452 69.328 68.868 0.013 0.000 0.954 79 T HN 2.293 nan 8.240 nan 0.000 0.438 80 L N 2.528 123.759 121.223 0.014 0.000 2.309 80 L HA 1.084 5.425 4.340 0.001 0.000 0.261 80 L C -2.567 174.304 176.870 0.003 0.000 1.021 80 L CA -2.225 52.620 54.840 0.008 0.000 0.823 80 L CB 1.261 43.327 42.059 0.011 0.000 1.366 80 L HN 0.700 nan 8.230 nan 0.000 0.423 81 P HA 0.565 nan 4.420 nan 0.000 0.285 81 P C 1.214 178.507 177.300 -0.012 0.000 1.269 81 P CA 0.400 63.492 63.100 -0.013 0.000 0.844 81 P CB 0.826 32.515 31.700 -0.019 0.000 1.094 82 F N 1.243 121.183 119.950 -0.016 0.000 2.111 82 F HA -0.254 4.274 4.527 0.001 0.000 0.300 82 F C 1.618 177.406 175.800 -0.020 0.000 1.088 82 F CA 2.555 60.557 58.000 0.003 0.000 1.243 82 F CB -1.520 37.484 39.000 0.007 0.000 0.996 82 F HN 0.345 nan 8.300 nan 0.000 0.483 83 D N -1.100 119.282 120.400 -0.030 0.000 2.277 83 D HA 0.158 4.798 4.640 0.001 0.000 0.209 83 D C 2.137 178.422 176.300 -0.025 0.000 0.970 83 D CA 1.288 55.266 54.000 -0.037 0.000 0.874 83 D CB -1.005 39.769 40.800 -0.043 0.000 0.982 83 D HN 0.586 nan 8.370 nan 0.000 0.504 84 Q N 0.950 120.740 119.800 -0.017 0.000 2.398 84 Q HA 0.353 4.693 4.340 0.001 0.000 0.204 84 Q C 2.463 178.461 176.000 -0.004 0.000 0.932 84 Q CA 0.929 56.727 55.803 -0.009 0.000 0.916 84 Q CB -1.381 27.353 28.738 -0.007 0.000 1.024 84 Q HN 0.427 nan 8.270 nan 0.000 0.504 85 L N 0.164 121.383 121.223 -0.007 0.000 1.948 85 L HA 0.215 4.555 4.340 0.001 0.000 0.212 85 L C 3.142 180.011 176.870 -0.001 0.000 1.074 85 L CA 2.902 57.741 54.840 -0.002 0.000 0.753 85 L CB -1.808 40.247 42.059 -0.006 0.000 0.888 85 L HN 0.761 nan 8.230 nan 0.000 0.432 86 V N -0.927 118.980 119.914 -0.011 0.000 2.370 86 V HA -0.313 3.807 4.120 0.001 0.000 0.252 86 V C 2.703 178.803 176.094 0.010 0.000 1.068 86 V CA 4.703 67.001 62.300 -0.003 0.000 1.061 86 V CB -1.582 30.232 31.823 -0.015 0.000 0.656 86 V HN 0.997 nan 8.190 nan 0.000 0.455 87 Q N -0.375 119.429 119.800 0.006 0.000 2.119 87 Q HA -0.149 4.191 4.340 0.001 0.000 0.201 87 Q C 2.393 178.402 176.000 0.014 0.000 0.972 87 Q CA 3.203 59.013 55.803 0.012 0.000 0.847 87 Q CB -1.024 27.719 28.738 0.007 0.000 0.903 87 Q HN 0.973 nan 8.270 nan 0.000 0.433 88 R N 0.007 120.514 120.500 0.013 0.000 2.193 88 R HA 0.535 4.875 4.340 0.001 0.000 0.213 88 R C 2.613 178.925 176.300 0.020 0.000 1.055 88 R CA 1.677 57.786 56.100 0.015 0.000 0.995 88 R CB -1.073 29.235 30.300 0.014 0.000 0.893 88 R HN 0.874 nan 8.270 nan 0.000 0.459 89 A N 1.095 123.927 122.820 0.020 0.000 1.832 89 A HA 0.269 4.589 4.320 0.001 0.000 0.214 89 A C 2.818 180.419 177.584 0.028 0.000 1.200 89 A CA 1.865 53.917 52.037 0.026 0.000 0.610 89 A CB -1.110 17.906 19.000 0.026 0.000 0.842 89 A HN 0.900 nan 8.150 nan 0.000 0.444 90 A N -0.087 122.750 122.820 0.029 0.000 1.892 90 A HA -0.265 4.055 4.320 0.001 0.000 0.218 90 A C 1.877 179.478 177.584 0.028 0.000 1.188 90 A CA 2.025 54.081 52.037 0.032 0.000 0.631 90 A CB -0.820 18.201 19.000 0.034 0.000 0.822 90 A HN 0.672 nan 8.150 nan 0.000 0.447 91 E N -0.600 119.615 120.200 0.025 0.000 2.065 91 E HA -0.010 4.340 4.350 0.001 0.000 0.201 91 E C 1.145 177.759 176.600 0.024 0.000 1.016 91 E CA 1.094 57.508 56.400 0.023 0.000 0.818 91 E CB -0.803 28.909 29.700 0.020 0.000 0.749 91 E HN 0.831 nan 8.360 nan 0.000 0.453 100 S N -1.722 113.989 115.700 0.017 0.000 2.680 100 S HA 0.305 4.776 4.470 0.001 0.000 0.284 100 S C -0.085 174.526 174.600 0.017 0.000 1.055 100 S CA 0.461 58.671 58.200 0.016 0.000 0.849 100 S CB 1.120 64.330 63.200 0.017 0.000 1.068 100 S HN 0.409 nan 8.310 nan 0.000 0.453 101 E N 0.474 120.683 120.200 0.016 0.000 2.472 101 E HA -0.015 4.335 4.350 0.001 0.000 0.200 101 E C 1.146 177.756 176.600 0.018 0.000 1.046 101 E CA 1.267 57.676 56.400 0.016 0.000 0.871 101 E CB -0.272 29.436 29.700 0.014 0.000 0.806 101 E HN 0.828 nan 8.360 nan 0.000 0.533 102 D N 0.312 120.723 120.400 0.019 0.000 2.559 102 D HA 0.234 4.874 4.640 0.001 0.000 0.234 102 D C 0.291 176.606 176.300 0.025 0.000 1.226 102 D CA 0.459 54.472 54.000 0.022 0.000 0.830 102 D CB -0.197 40.615 40.800 0.021 0.000 1.028 102 D HN 0.309 nan 8.370 nan 0.000 0.492 103 E N -0.210 120.005 120.200 0.025 0.000 2.418 103 E HA 0.534 4.885 4.350 0.001 0.000 0.261 103 E C 0.464 177.082 176.600 0.031 0.000 1.070 103 E CA 0.276 56.693 56.400 0.029 0.000 0.931 103 E CB -0.061 29.655 29.700 0.028 0.000 0.954 103 E HN 1.049 nan 8.360 nan 0.000 0.439 104 K N -1.053 119.369 120.400 0.036 0.000 2.166 104 K HA 0.775 5.095 4.320 0.001 0.000 0.245 104 K C -0.182 176.441 176.600 0.039 0.000 0.967 104 K CA -0.035 56.275 56.287 0.038 0.000 0.863 104 K CB 0.890 33.416 32.500 0.043 0.000 1.107 104 K HN 1.674 nan 8.250 nan 0.000 0.436 105 Y N -1.763 118.559 120.300 0.037 0.000 2.468 105 Y HA 0.696 5.246 4.550 0.001 0.000 0.342 105 Y C -0.032 175.891 175.900 0.038 0.000 1.021 105 Y CA -0.880 57.242 58.100 0.037 0.000 1.079 105 Y CB 1.017 39.496 38.460 0.031 0.000 1.226 105 Y HN 1.660 nan 8.280 nan 0.000 0.460 106 Y N 0.403 120.726 120.300 0.039 0.000 2.803 106 Y HA 0.627 5.178 4.550 0.001 0.000 0.265 106 Y C -0.354 175.571 175.900 0.042 0.000 0.992 106 Y CA -1.129 56.993 58.100 0.036 0.000 1.174 106 Y CB -0.596 37.877 38.460 0.023 0.000 1.154 106 Y HN 2.169 nan 8.280 nan 0.000 0.582 107 L N 0.828 122.081 121.223 0.049 0.000 2.319 107 L HA 0.957 5.297 4.340 0.001 0.000 0.280 107 L C 0.242 177.163 176.870 0.085 0.000 1.099 107 L CA -0.895 53.981 54.840 0.061 0.000 0.828 107 L CB 0.105 42.193 42.059 0.049 0.000 1.150 107 L HN 1.616 nan 8.230 nan 0.000 0.442 108 R N 2.858 123.415 120.500 0.095 0.000 2.338 108 R HA 0.649 4.989 4.340 0.001 0.000 0.317 108 R C 0.585 176.973 176.300 0.147 0.000 0.968 108 R CA 0.162 56.336 56.100 0.123 0.000 0.849 108 R CB 0.771 31.129 30.300 0.098 0.000 1.128 108 R HN 1.583 nan 8.270 nan 0.000 0.448 109 S N 1.395 117.217 115.700 0.202 0.000 2.466 109 S HA 0.500 4.970 4.470 0.001 0.000 0.286 109 S C 0.432 175.131 174.600 0.166 0.000 1.221 109 S CA 0.303 58.648 58.200 0.241 0.000 1.091 109 S CB -1.082 62.378 63.200 0.434 0.000 0.956 109 S HN 1.340 nan 8.310 nan 0.000 0.501 110 L N 4.176 125.478 121.223 0.132 0.000 2.365 110 L HA 0.996 5.336 4.340 0.001 0.000 0.267 110 L C 1.075 177.982 176.870 0.062 0.000 1.033 110 L CA -0.660 54.219 54.840 0.065 0.000 0.802 110 L CB -0.243 41.849 42.059 0.056 0.000 1.267 110 L HN 0.912 nan 8.230 nan 0.000 0.457 111 G N -1.065 107.735 108.800 0.000 0.000 2.599 111 G HA2 0.501 4.461 3.960 0.001 0.000 0.264 111 G HA3 0.501 4.461 3.960 0.001 0.000 0.264 111 G C 0.924 175.832 174.900 0.012 0.000 1.200 111 G CA 0.999 46.107 45.100 0.014 0.000 0.896 111 G HN 1.634 nan 8.290 nan 0.000 0.536 112 E N -0.941 119.269 120.200 0.017 0.000 2.136 112 E HA -0.000 4.350 4.350 0.001 0.000 0.202 112 E C 1.301 177.900 176.600 -0.001 0.000 1.019 112 E CA 2.120 58.524 56.400 0.007 0.000 0.819 112 E CB -1.211 28.491 29.700 0.004 0.000 0.739 112 E HN 1.107 nan 8.360 nan 0.000 0.458 113 D N 1.373 121.766 120.400 -0.011 0.000 2.454 113 D HA 0.525 5.165 4.640 0.001 0.000 0.247 113 D C -1.743 174.533 176.300 -0.040 0.000 1.129 113 D CA -0.792 53.198 54.000 -0.016 0.000 0.877 113 D CB 0.398 41.191 40.800 -0.013 0.000 1.082 113 D HN 0.300 nan 8.370 nan 0.000 0.537 121 I N 2.300 123.063 120.570 0.321 0.000 2.333 121 I HA -0.062 4.108 4.170 0.001 0.000 0.246 121 I C 2.819 179.113 176.117 0.294 0.000 1.106 121 I CA 1.414 62.896 61.300 0.304 0.000 1.411 121 I CB -1.520 36.586 38.000 0.177 0.000 1.082 121 I HN 0.622 nan 8.210 nan 0.000 0.420 122 R N 1.516 122.154 120.500 0.229 0.000 2.341 122 R HA -0.106 4.235 4.340 0.001 0.000 0.213 122 R C 2.208 178.591 176.300 0.139 0.000 1.082 122 R CA 1.722 57.913 56.100 0.152 0.000 1.017 122 R CB -1.768 28.591 30.300 0.100 0.000 0.860 122 R HN 0.601 nan 8.270 nan 0.000 0.473 123 K N -1.578 118.924 120.400 0.170 0.000 2.190 123 K HA 0.236 4.556 4.320 0.001 0.000 0.202 123 K C 2.515 179.181 176.600 0.109 0.000 1.045 123 K CA 1.327 57.688 56.287 0.124 0.000 0.976 123 K CB -0.879 31.695 32.500 0.122 0.000 0.849 123 K HN 0.665 nan 8.250 nan 0.000 0.468 124 Q N -0.685 119.233 119.800 0.197 0.000 2.163 124 Q HA 0.410 4.751 4.340 0.001 0.000 0.198 124 Q C 0.526 176.489 176.000 -0.062 0.000 0.954 124 Q CA 0.948 56.832 55.803 0.135 0.000 0.851 124 Q CB -0.085 28.866 28.738 0.357 0.000 0.928 124 Q HN 0.675 nan 8.270 nan 0.000 0.459 125 F N -0.359 119.668 119.950 0.127 0.000 2.676 125 F HA 0.373 4.901 4.527 0.001 0.000 0.371 125 F C -2.003 173.832 175.800 0.058 0.000 1.141 125 F CA -2.253 55.786 58.000 0.065 0.000 1.133 125 F CB 2.848 41.898 39.000 0.084 0.000 1.376 125 F HN 0.008 nan 8.300 nan 0.000 0.491 126 P HA -0.011 nan 4.420 nan 0.000 0.227 126 P C 1.442 178.791 177.300 0.081 0.000 1.161 126 P CA 0.909 64.061 63.100 0.087 0.000 0.788 126 P CB 0.513 32.234 31.700 0.035 0.000 0.822 127 L N -0.323 120.946 121.223 0.077 0.000 1.971 127 L HA -0.080 4.260 4.340 0.001 0.000 0.208 127 L C 2.310 179.243 176.870 0.105 0.000 1.083 127 L CA 1.338 56.216 54.840 0.065 0.000 0.753 127 L CB -1.621 40.448 42.059 0.016 0.000 0.893 127 L HN -0.124 nan 8.230 nan 0.000 0.436 128 L N -1.359 119.904 121.223 0.067 0.000 2.633 128 L HA -0.034 4.306 4.340 0.001 0.000 0.235 128 L C 2.754 179.742 176.870 0.198 0.000 1.163 128 L CA 0.935 55.783 54.840 0.013 0.000 0.859 128 L CB -1.447 40.248 42.059 -0.607 0.000 0.973 128 L HN 0.232 nan 8.230 nan 0.000 0.451 129 K N 1.669 122.161 120.400 0.154 0.000 2.097 129 K HA 0.034 4.354 4.320 0.001 0.000 0.205 129 K C 2.169 178.809 176.600 0.066 0.000 1.050 129 K CA 1.320 57.657 56.287 0.084 0.000 0.938 129 K CB -1.609 30.928 32.500 0.061 0.000 0.718 129 K HN 0.546 nan 8.250 nan 0.000 0.442 130 G N 1.478 110.344 108.800 0.109 0.000 2.443 130 G HA2 -0.210 3.751 3.960 0.001 0.000 0.219 130 G HA3 -0.210 3.751 3.960 0.001 0.000 0.219 130 G C 1.307 176.265 174.900 0.097 0.000 1.131 130 G CA 0.994 46.139 45.100 0.076 0.000 0.775 130 G HN 0.647 nan 8.290 nan 0.000 0.547 131 D N -0.160 120.394 120.400 0.256 0.000 2.194 131 D HA 0.018 4.658 4.640 0.001 0.000 0.204 131 D C 1.202 177.452 176.300 -0.083 0.000 0.964 131 D CA 0.146 54.262 54.000 0.192 0.000 0.846 131 D CB 0.620 41.752 40.800 0.552 0.000 0.962 131 D HN 0.357 nan 8.370 nan 0.000 0.490 132 I N 0.850 121.402 120.570 -0.030 0.000 2.392 132 I HA 0.332 4.502 4.170 0.001 0.000 0.295 132 I C -0.325 175.646 176.117 -0.243 0.000 0.985 132 I CA -0.588 60.572 61.300 -0.234 0.000 1.221 132 I CB 1.089 38.954 38.000 -0.225 0.000 1.366 132 I HN -0.270 nan 8.210 nan 0.000 0.467 133 K N 7.493 127.763 120.400 -0.215 0.000 2.299 133 K HA 0.299 4.620 4.320 0.001 0.000 0.268 133 K C -0.724 175.797 176.600 -0.132 0.000 1.075 133 K CA -0.506 55.672 56.287 -0.181 0.000 0.936 133 K CB 0.028 32.435 32.500 -0.155 0.000 1.228 133 K HN 0.473 nan 8.250 nan 0.000 0.454 134 F N 3.272 123.136 119.950 -0.144 0.000 2.604 134 F HA 0.091 4.618 4.527 0.001 0.000 0.393 134 F C -1.324 174.295 175.800 -0.302 0.000 1.043 134 F CA -1.546 56.353 58.000 -0.169 0.000 1.227 134 F CB 0.387 39.299 39.000 -0.146 0.000 1.016 134 F HN 0.420 nan 8.300 nan 0.000 0.556 135 P HA -0.037 nan 4.420 nan 0.000 0.260 135 P C -0.424 176.403 177.300 -0.787 0.000 1.207 135 P CA 0.050 62.863 63.100 -0.478 0.000 0.780 135 P CB -0.102 31.495 31.700 -0.172 0.000 0.789 136 E N 3.016 122.677 120.200 -0.898 0.000 1.893 136 E HA 0.137 4.488 4.350 0.001 0.000 0.269 136 E C -0.805 175.176 176.600 -1.032 0.000 1.129 136 E CA -0.393 55.447 56.400 -0.933 0.000 0.904 136 E CB -0.220 29.107 29.700 -0.622 0.000 1.077 136 E HN 0.249 nan 8.360 nan 0.000 0.407 137 F N 3.007 122.398 119.950 -0.932 0.000 2.661 137 F HA 0.290 4.817 4.527 0.001 0.000 0.306 137 F C -0.422 175.124 175.800 -0.423 0.000 1.094 137 F CA -0.636 56.989 58.000 -0.625 0.000 1.254 137 F CB 0.158 38.732 39.000 -0.711 0.000 1.040 137 F HN 0.430 nan 8.300 nan 0.000 0.562 138 F N -2.755 117.034 119.950 -0.270 0.000 2.779 138 F HA 0.735 5.262 4.527 0.001 0.000 0.316 138 F C -0.219 175.482 175.800 -0.165 0.000 1.164 138 F CA -2.051 55.794 58.000 -0.258 0.000 0.924 138 F CB 0.171 38.888 39.000 -0.471 0.000 1.348 138 F HN -0.378 nan 8.300 nan 0.000 0.467 139 K N 0.613 121.145 120.400 0.220 0.000 2.295 139 K HA 0.272 4.592 4.320 0.001 0.000 0.270 139 K C 0.897 177.665 176.600 0.279 0.000 1.011 139 K CA 0.147 56.526 56.287 0.153 0.000 0.953 139 K CB -0.039 32.533 32.500 0.121 0.000 0.956 139 K HN 0.946 nan 8.250 nan 0.000 0.477 140 E N 0.541 120.830 120.200 0.148 0.000 2.110 140 E HA -0.203 4.147 4.350 0.001 0.000 0.193 140 E C 1.583 178.320 176.600 0.229 0.000 0.988 140 E CA 1.764 58.266 56.400 0.170 0.000 0.804 140 E CB -0.154 29.576 29.700 0.050 0.000 0.745 140 E HN 0.762 nan 8.360 nan 0.000 0.458 141 E N 0.443 120.745 120.200 0.169 0.000 2.511 141 E HA 0.025 4.375 4.350 0.001 0.000 0.196 141 E C 1.827 178.516 176.600 0.148 0.000 1.066 141 E CA 1.107 57.596 56.400 0.149 0.000 0.871 141 E CB -0.816 28.948 29.700 0.106 0.000 0.863 141 E HN 0.657 nan 8.360 nan 0.000 0.520 142 Q N -0.929 118.977 119.800 0.177 0.000 2.352 142 Q HA 0.459 4.799 4.340 0.001 0.000 0.212 142 Q C 0.979 176.970 176.000 -0.016 0.000 0.888 142 Q CA 0.008 55.878 55.803 0.111 0.000 0.934 142 Q CB -0.608 28.227 28.738 0.161 0.000 1.093 142 Q HN 0.765 nan 8.270 nan 0.000 0.523 143 F N -0.052 119.839 119.950 -0.099 0.000 2.623 143 F HA 0.318 4.846 4.527 0.001 0.000 0.383 143 F C 1.197 176.943 175.800 -0.089 0.000 1.077 143 F CA 0.957 58.850 58.000 -0.177 0.000 1.268 143 F CB 0.338 39.389 39.000 0.085 0.000 1.053 143 F HN 0.264 nan 8.300 nan 0.000 0.571 144 F N 2.973 122.341 119.950 -0.970 0.000 2.532 144 F HA 0.476 5.004 4.527 0.001 0.000 0.278 144 F C 0.689 175.900 175.800 -0.981 0.000 0.975 144 F CA 0.522 58.069 58.000 -0.755 0.000 1.292 144 F CB 0.049 38.852 39.000 -0.328 0.000 1.112 144 F HN 0.653 nan 8.300 nan 0.000 0.703 145 S N -0.598 114.568 115.700 -0.890 0.000 2.565 145 S HA 0.513 4.984 4.470 0.001 0.000 0.274 145 S C -1.459 173.128 174.600 -0.022 0.000 1.144 145 S CA 0.218 58.185 58.200 -0.387 0.000 0.849 145 S CB 1.205 64.249 63.200 -0.260 0.000 1.103 145 S HN 1.536 nan 8.310 nan 0.000 0.455 146 S N 1.765 117.553 115.700 0.147 0.000 2.776 146 S HA 0.732 5.202 4.470 0.001 0.000 0.284 146 S C -1.214 173.467 174.600 0.136 0.000 1.160 146 S CA -0.587 57.725 58.200 0.187 0.000 1.051 146 S CB 0.978 64.308 63.200 0.216 0.000 1.037 146 S HN 0.689 nan 8.310 nan 0.000 0.485 147 V N 3.690 123.674 119.914 0.116 0.000 2.680 147 V HA 0.578 4.698 4.120 0.001 0.000 0.309 147 V C -0.557 175.551 176.094 0.024 0.000 1.052 147 V CA -0.824 61.525 62.300 0.081 0.000 0.908 147 V CB 1.457 33.330 31.823 0.084 0.000 1.001 147 V HN 0.885 nan 8.190 nan 0.000 0.431 148 F N 3.491 123.512 119.950 0.118 0.000 2.380 148 F HA 0.634 5.162 4.527 0.001 0.000 0.325 148 F C 0.923 176.772 175.800 0.081 0.000 1.136 148 F CA -0.221 57.818 58.000 0.066 0.000 1.171 148 F CB 0.787 39.756 39.000 -0.052 0.000 1.230 148 F HN 0.207 nan 8.300 nan 0.000 0.554 149 R N 3.060 123.738 120.500 0.296 0.000 3.101 149 R HA 0.324 4.665 4.340 0.001 0.000 0.242 149 R C -1.641 174.751 176.300 0.153 0.000 1.831 149 R CA -0.253 55.961 56.100 0.189 0.000 1.321 149 R CB 0.520 30.922 30.300 0.169 0.000 1.512 149 R HN 0.584 nan 8.270 nan 0.000 0.568 150 I N 1.463 122.106 120.570 0.121 0.000 2.362 150 I HA 0.430 4.600 4.170 0.001 0.000 0.289 150 I C 0.523 176.678 176.117 0.063 0.000 0.994 150 I CA -0.342 61.010 61.300 0.087 0.000 1.158 150 I CB 1.816 39.849 38.000 0.055 0.000 1.315 150 I HN 0.337 nan 8.210 nan 0.000 0.451 151 S N 3.411 119.147 115.700 0.061 0.000 2.874 151 S HA 0.679 5.150 4.470 0.001 0.000 0.318 151 S C -0.534 174.094 174.600 0.046 0.000 1.109 151 S CA -0.863 57.366 58.200 0.049 0.000 0.878 151 S CB 1.989 65.218 63.200 0.049 0.000 1.307 151 S HN 0.504 nan 8.310 nan 0.000 0.592 152 S N 1.083 116.809 115.700 0.043 0.000 2.564 152 S HA 0.674 5.144 4.470 0.001 0.000 0.274 152 S C -2.842 171.783 174.600 0.042 0.000 1.124 152 S CA -1.230 56.995 58.200 0.042 0.000 0.869 152 S CB 1.524 64.748 63.200 0.039 0.000 1.105 152 S HN 0.520 nan 8.310 nan 0.000 0.472 153 P HA 0.286 nan 4.420 nan 0.000 0.220 153 P C 0.542 177.866 177.300 0.039 0.000 1.793 153 P CA -0.184 62.940 63.100 0.040 0.000 0.917 153 P CB -0.030 31.692 31.700 0.037 0.000 1.755 154 G N 0.085 108.910 108.800 0.042 0.000 2.618 154 G HA2 0.532 4.493 3.960 0.001 0.000 0.222 154 G HA3 0.532 4.493 3.960 0.001 0.000 0.222 154 G C 0.231 175.158 174.900 0.045 0.000 1.520 154 G CA 0.956 46.081 45.100 0.042 0.000 0.930 154 G HN 0.533 nan 8.290 nan 0.000 0.547 159 T N 4.058 118.825 114.554 0.355 0.000 3.058 159 T HA 0.019 4.370 4.350 0.001 0.000 0.249 159 T C 0.503 175.385 174.700 0.303 0.000 0.949 159 T CA 0.542 62.782 62.100 0.233 0.000 1.204 159 T CB -1.344 67.603 68.868 0.132 0.000 0.963 159 T HN 0.521 nan 8.240 nan 0.000 0.634 160 H N 1.559 120.639 119.070 0.018 0.000 3.209 160 H HA 0.647 5.203 4.556 0.001 0.000 0.225 160 H C -0.238 175.223 175.328 0.222 0.000 1.599 160 H CA -1.111 55.007 56.048 0.117 0.000 1.691 160 H CB 0.379 30.201 29.762 0.099 0.000 1.473 160 H HN 0.530 nan 8.280 nan 0.000 0.981 161 Y N -2.048 118.345 120.300 0.154 0.000 2.624 161 Y HA 0.551 5.101 4.550 0.001 0.000 0.334 161 Y C -1.985 173.997 175.900 0.136 0.000 1.155 161 Y CA -1.351 56.758 58.100 0.017 0.000 1.046 161 Y CB 1.210 39.579 38.460 -0.151 0.000 1.316 161 Y HN 0.475 nan 8.280 nan 0.000 0.457 162 D N 0.972 121.600 120.400 0.380 0.000 2.575 162 D HA 0.388 5.029 4.640 0.001 0.000 0.236 162 D C 0.338 176.816 176.300 0.298 0.000 1.075 162 D CA -0.605 53.587 54.000 0.319 0.000 0.860 162 D CB 3.064 44.055 40.800 0.318 0.000 1.475 162 D HN 0.538 nan 8.370 nan 0.000 0.474 163 V N 0.963 121.038 119.914 0.268 0.000 3.041 163 V HA -0.020 4.101 4.120 0.001 0.000 0.260 163 V C 0.866 177.069 176.094 0.181 0.000 1.105 163 V CA 1.027 63.467 62.300 0.233 0.000 1.125 163 V CB -0.245 31.735 31.823 0.261 0.000 0.730 163 V HN 0.434 nan 8.190 nan 0.000 0.479 164 M N 0.346 120.037 119.600 0.152 0.000 2.227 164 M HA 0.374 4.854 4.480 0.001 0.000 0.335 164 M C -0.778 175.405 176.300 -0.195 0.000 1.053 164 M CA -0.548 54.767 55.300 0.024 0.000 0.973 164 M CB 1.301 34.025 32.600 0.207 0.000 1.623 164 M HN 0.031 nan 8.290 nan 0.000 0.434 165 D N 3.491 123.631 120.400 -0.434 0.000 2.533 165 D HA 0.051 4.691 4.640 0.001 0.000 0.236 165 D C 0.049 175.710 176.300 -1.064 0.000 1.137 165 D CA 0.902 54.486 54.000 -0.692 0.000 0.867 165 D CB 0.305 40.564 40.800 -0.902 0.000 1.170 165 D HN 0.623 nan 8.370 nan 0.000 0.474 166 N N -1.310 117.000 118.700 -0.650 0.000 2.581 166 N HA 0.360 5.101 4.740 0.001 0.000 0.279 166 N C -0.449 175.083 175.510 0.037 0.000 1.124 166 N CA -0.810 51.947 53.050 -0.487 0.000 0.833 166 N CB 0.652 38.382 38.487 -1.263 0.000 1.338 166 N HN 0.208 nan 8.380 nan 0.000 0.533 167 L N 1.756 123.322 121.223 0.571 0.000 2.652 167 L HA 0.306 4.646 4.340 0.001 0.000 0.284 167 L C 0.699 177.657 176.870 0.147 0.000 1.204 167 L CA -0.073 54.988 54.840 0.368 0.000 1.105 167 L CB -1.302 40.934 42.059 0.295 0.000 1.393 167 L HN 0.783 nan 8.230 nan 0.000 0.452 168 L N 4.890 126.143 121.223 0.050 0.000 2.505 168 L HA 0.541 4.882 4.340 0.001 0.000 0.279 168 L C 0.799 177.709 176.870 0.066 0.000 1.211 168 L CA 0.078 54.933 54.840 0.025 0.000 1.059 168 L CB -0.403 41.628 42.059 -0.047 0.000 1.340 168 L HN 0.718 nan 8.230 nan 0.000 0.447 169 I N 3.376 124.009 120.570 0.106 0.000 2.683 169 I HA 0.225 4.395 4.170 0.001 0.000 0.286 169 I C 0.373 176.551 176.117 0.100 0.000 1.175 169 I CA 0.095 61.461 61.300 0.111 0.000 1.429 169 I CB 0.137 38.230 38.000 0.156 0.000 1.371 169 I HN 0.797 nan 8.210 nan 0.000 0.569 170 Q N 3.602 123.448 119.800 0.077 0.000 2.330 170 Q HA 0.649 4.990 4.340 0.001 0.000 0.269 170 Q C -0.528 175.512 176.000 0.066 0.000 1.022 170 Q CA -0.439 55.410 55.803 0.076 0.000 0.796 170 Q CB 2.024 30.797 28.738 0.058 0.000 1.271 170 Q HN 0.736 nan 8.270 nan 0.000 0.450 171 V N 1.784 121.753 119.914 0.091 0.000 3.528 171 V HA 0.282 4.403 4.120 0.001 0.000 0.294 171 V C -0.211 175.926 176.094 0.071 0.000 1.404 171 V CA 0.294 62.639 62.300 0.073 0.000 1.065 171 V CB 0.850 32.757 31.823 0.141 0.000 0.904 171 V HN 0.800 nan 8.190 nan 0.000 0.435 172 T N -0.881 113.717 114.554 0.074 0.000 2.775 172 T HA 0.571 4.922 4.350 0.001 0.000 0.320 172 T C 0.180 174.914 174.700 0.057 0.000 1.597 172 T CA -0.056 62.084 62.100 0.066 0.000 1.022 172 T CB 1.496 70.420 68.868 0.093 0.000 1.485 172 T HN 0.770 nan 8.240 nan 0.000 0.494 173 G N 0.549 109.377 108.800 0.047 0.000 2.668 173 G HA2 0.300 4.261 3.960 0.001 0.000 0.266 173 G HA3 0.300 4.261 3.960 0.001 0.000 0.266 173 G C -0.316 174.607 174.900 0.038 0.000 1.328 173 G CA 0.492 45.617 45.100 0.042 0.000 0.911 173 G HN 1.354 nan 8.290 nan 0.000 0.567 174 K N -0.821 119.602 120.400 0.037 0.000 2.267 174 K HA 1.072 5.392 4.320 0.001 0.000 0.246 174 K C 0.009 176.633 176.600 0.040 0.000 0.954 174 K CA 0.780 57.088 56.287 0.035 0.000 0.824 174 K CB 1.550 34.068 32.500 0.030 0.000 1.167 174 K HN 2.227 nan 8.250 nan 0.000 0.431 175 K N 0.037 120.460 120.400 0.040 0.000 2.501 175 K HA 0.840 5.160 4.320 0.001 0.000 0.252 175 K C -0.171 176.453 176.600 0.041 0.000 0.934 175 K CA -0.187 56.126 56.287 0.044 0.000 0.797 175 K CB 1.092 33.621 32.500 0.049 0.000 1.270 175 K HN 1.563 nan 8.250 nan 0.000 0.431 176 R N 0.114 120.641 120.500 0.044 0.000 2.368 176 R HA 0.911 5.251 4.340 0.001 0.000 0.302 176 R C 0.036 176.365 176.300 0.049 0.000 1.002 176 R CA 0.036 56.162 56.100 0.042 0.000 0.929 176 R CB 0.429 30.754 30.300 0.043 0.000 1.073 176 R HN 2.120 nan 8.270 nan 0.000 0.464 177 V N 1.355 121.294 119.914 0.041 0.000 2.577 177 V HA 0.775 4.895 4.120 0.001 0.000 0.303 177 V C -0.214 175.898 176.094 0.030 0.000 1.042 177 V CA -0.804 61.523 62.300 0.045 0.000 0.872 177 V CB 1.792 33.635 31.823 0.033 0.000 0.998 177 V HN 1.150 nan 8.190 nan 0.000 0.423 178 V N 6.028 125.957 119.914 0.025 0.000 2.769 178 V HA 0.964 5.085 4.120 0.001 0.000 0.312 178 V C -0.958 175.073 176.094 -0.104 0.000 1.061 178 V CA -0.715 61.556 62.300 -0.049 0.000 0.931 178 V CB 1.673 33.451 31.823 -0.074 0.000 1.010 178 V HN 0.966 nan 8.190 nan 0.000 0.433 179 L N 5.317 126.403 121.223 -0.229 0.000 2.409 179 L HA 0.748 5.089 4.340 0.001 0.000 0.255 179 L C -1.209 175.391 176.870 -0.451 0.000 1.027 179 L CA -0.253 54.490 54.840 -0.162 0.000 0.834 179 L CB 2.010 44.115 42.059 0.077 0.000 1.426 179 L HN 0.592 nan 8.230 nan 0.000 0.411 180 F N -0.904 119.151 119.950 0.175 0.000 2.565 180 F HA 0.568 5.095 4.527 0.001 0.000 0.313 180 F C 0.526 176.103 175.800 -0.371 0.000 1.091 180 F CA -0.825 57.206 58.000 0.051 0.000 0.915 180 F CB 2.202 41.278 39.000 0.126 0.000 1.208 180 F HN 0.435 nan 8.300 nan 0.000 0.453 181 S N 2.974 118.365 115.700 -0.514 0.000 2.558 181 S HA 0.058 4.528 4.470 0.001 0.000 0.291 181 S C -1.538 172.619 174.600 -0.739 0.000 1.306 181 S CA -0.810 56.706 58.200 -1.141 0.000 1.056 181 S CB 0.681 63.588 63.200 -0.489 0.000 0.836 181 S HN 0.413 nan 8.310 nan 0.000 0.504 182 P HA -0.059 nan 4.420 nan 0.000 0.220 182 P C 1.014 178.065 177.300 -0.416 0.000 1.144 182 P CA 0.951 63.613 63.100 -0.730 0.000 0.800 182 P CB 0.062 31.305 31.700 -0.762 0.000 0.772 183 R N -0.517 119.755 120.500 -0.381 0.000 2.313 183 R HA -0.007 4.334 4.340 0.001 0.000 0.199 183 R C 0.203 176.317 176.300 -0.310 0.000 0.958 183 R CA 0.495 56.404 56.100 -0.318 0.000 1.047 183 R CB -0.221 29.930 30.300 -0.248 0.000 0.955 183 R HN 0.048 nan 8.270 nan 0.000 0.481 184 D N -0.153 120.107 120.400 -0.234 0.000 2.460 184 D HA 0.121 4.762 4.640 0.001 0.000 0.229 184 D C 0.978 177.068 176.300 -0.350 0.000 1.170 184 D CA 0.094 53.918 54.000 -0.294 0.000 0.827 184 D CB 0.720 41.526 40.800 0.009 0.000 0.973 184 D HN 0.185 nan 8.370 nan 0.000 0.496 185 A N 1.497 124.151 122.820 -0.277 0.000 1.873 185 A HA -0.261 4.059 4.320 0.001 0.000 0.218 185 A C 2.115 179.492 177.584 -0.345 0.000 1.193 185 A CA 1.469 53.385 52.037 -0.202 0.000 0.629 185 A CB -0.505 18.395 19.000 -0.165 0.000 0.826 185 A HN 0.323 nan 8.150 nan 0.000 0.447 186 Q N -1.137 118.392 119.800 -0.453 0.000 2.368 186 Q HA -0.204 4.136 4.340 0.001 0.000 0.210 186 Q C 0.966 176.742 176.000 -0.373 0.000 0.982 186 Q CA 1.683 57.241 55.803 -0.409 0.000 0.884 186 Q CB -0.645 27.869 28.738 -0.372 0.000 0.933 186 Q HN 0.766 nan 8.270 nan 0.000 0.460 187 Y N -0.320 119.804 120.300 -0.292 0.000 2.466 187 Y HA 0.253 4.803 4.550 0.001 0.000 0.272 187 Y C 1.121 176.832 175.900 -0.314 0.000 1.169 187 Y CA -0.473 57.447 58.100 -0.299 0.000 1.285 187 Y CB 0.263 38.606 38.460 -0.196 0.000 1.078 187 Y HN 0.016 nan 8.280 nan 0.000 0.523 188 L N -1.823 119.222 121.223 -0.297 0.000 2.766 188 L HA 0.217 4.557 4.340 0.001 0.000 0.242 188 L C -0.397 176.393 176.870 -0.132 0.000 1.136 188 L CA -0.456 54.219 54.840 -0.274 0.000 0.933 188 L CB -0.742 40.944 42.059 -0.621 0.000 1.241 188 L HN 0.128 nan 8.230 nan 0.000 0.522 189 Y N -1.958 118.194 120.300 -0.247 0.000 3.225 189 Y HA -0.256 4.295 4.550 0.001 0.000 0.211 189 Y C 0.934 176.714 175.900 -0.200 0.000 1.223 189 Y CA 0.438 58.410 58.100 -0.215 0.000 1.284 189 Y CB -2.560 35.685 38.460 -0.358 0.000 1.367 189 Y HN 0.065 nan 8.280 nan 0.000 0.566 190 L N -0.942 120.231 121.223 -0.083 0.000 2.473 190 L HA 0.704 5.044 4.340 0.001 0.000 0.265 190 L C 0.731 177.594 176.870 -0.012 0.000 1.243 190 L CA 0.180 54.996 54.840 -0.041 0.000 0.822 190 L CB 0.027 42.102 42.059 0.026 0.000 1.101 190 L HN 0.708 nan 8.230 nan 0.000 0.507 191 K N 1.408 121.803 120.400 -0.009 0.000 2.834 191 K HA 0.709 5.030 4.320 0.001 0.000 0.259 191 K C 0.601 177.184 176.600 -0.029 0.000 1.158 191 K CA 0.630 56.905 56.287 -0.019 0.000 1.068 191 K CB 0.304 32.779 32.500 -0.042 0.000 1.324 191 K HN 3.014 nan 8.250 nan 0.000 0.552 192 G N 0.315 109.116 108.800 0.003 0.000 2.750 192 G HA2 -0.161 3.799 3.960 0.001 0.000 0.228 192 G HA3 -0.161 3.799 3.960 0.001 0.000 0.228 192 G C 1.299 176.187 174.900 -0.019 0.000 1.367 192 G CA 0.785 45.879 45.100 -0.012 0.000 0.871 192 G HN 1.910 nan 8.290 nan 0.000 0.560 193 T N -2.154 112.292 114.554 -0.179 0.000 2.802 193 T HA 0.207 4.558 4.350 0.001 0.000 0.269 193 T C 1.486 176.137 174.700 -0.082 0.000 1.062 193 T CA 3.053 64.843 62.100 -0.517 0.000 1.133 193 T CB -0.758 67.713 68.868 -0.662 0.000 0.852 193 T HN 1.938 nan 8.240 nan 0.000 0.485 194 K N 0.978 121.387 120.400 0.017 0.000 2.107 194 K HA 0.668 4.989 4.320 0.001 0.000 0.251 194 K C 0.309 176.937 176.600 0.047 0.000 1.012 194 K CA -0.188 56.167 56.287 0.114 0.000 0.920 194 K CB 0.888 33.317 32.500 -0.118 0.000 1.033 194 K HN 0.444 nan 8.250 nan 0.000 0.478 195 S N -0.931 114.797 115.700 0.045 0.000 2.681 195 S HA 0.547 5.017 4.470 0.001 0.000 0.299 195 S C 1.000 175.546 174.600 -0.089 0.000 1.113 195 S CA 0.644 58.804 58.200 -0.067 0.000 1.013 195 S CB 1.510 64.625 63.200 -0.143 0.000 1.076 195 S HN 0.985 nan 8.310 nan 0.000 0.534 196 E N 1.222 121.330 120.200 -0.153 0.000 2.460 196 E HA 0.368 4.718 4.350 0.001 0.000 0.200 196 E C 0.647 177.134 176.600 -0.189 0.000 1.011 196 E CA 0.386 56.706 56.400 -0.134 0.000 0.912 196 E CB -0.400 29.259 29.700 -0.068 0.000 0.953 196 E HN 0.579 nan 8.360 nan 0.000 0.494 200 I N 0.785 121.417 120.570 0.103 0.000 3.708 200 I HA 0.057 4.227 4.170 0.001 0.000 0.302 200 I C 1.820 178.013 176.117 0.127 0.000 1.255 200 I CA 1.212 62.586 61.300 0.122 0.000 1.362 200 I CB -0.392 37.708 38.000 0.168 0.000 1.100 200 I HN 0.666 nan 8.210 nan 0.000 0.434 201 D N 1.712 122.175 120.400 0.104 0.000 2.091 201 D HA -0.006 4.634 4.640 0.001 0.000 0.199 201 D C 1.009 177.353 176.300 0.073 0.000 0.980 201 D CA 1.639 55.693 54.000 0.089 0.000 0.831 201 D CB -0.707 40.137 40.800 0.074 0.000 0.987 201 D HN 0.601 nan 8.370 nan 0.000 0.460 202 N N 1.913 120.651 118.700 0.063 0.000 3.012 202 N HA 0.299 5.039 4.740 0.001 0.000 0.270 202 N C -2.647 172.891 175.510 0.047 0.000 1.469 202 N CA -1.346 51.733 53.050 0.048 0.000 0.928 202 N CB 0.176 38.685 38.487 0.036 0.000 1.219 202 N HN 0.130 nan 8.380 nan 0.000 0.492 203 P HA 0.212 nan 4.420 nan 0.000 0.268 203 P C -0.116 177.202 177.300 0.030 0.000 1.205 203 P CA 0.346 63.484 63.100 0.064 0.000 0.771 203 P CB 0.284 32.025 31.700 0.069 0.000 0.858 204 D N 3.219 123.627 120.400 0.013 0.000 2.441 204 D HA 0.048 4.688 4.640 0.001 0.000 0.243 204 D C 1.441 177.661 176.300 -0.133 0.000 1.257 204 D CA -0.325 53.618 54.000 -0.095 0.000 1.027 204 D CB -0.524 40.151 40.800 -0.208 0.000 1.084 204 D HN 0.540 nan 8.370 nan 0.000 0.514 205 L N 1.213 122.394 121.223 -0.070 0.000 2.013 205 L HA -0.133 4.208 4.340 0.001 0.000 0.212 205 L C 2.930 179.746 176.870 -0.091 0.000 1.073 205 L CA 2.337 57.145 54.840 -0.054 0.000 0.753 205 L CB -0.358 41.685 42.059 -0.028 0.000 0.890 205 L HN 0.491 nan 8.230 nan 0.000 0.432 206 A N 0.375 123.131 122.820 -0.107 0.000 1.870 206 A HA -0.369 3.951 4.320 0.001 0.000 0.219 206 A C 2.558 180.039 177.584 -0.171 0.000 1.224 206 A CA 3.542 55.511 52.037 -0.113 0.000 0.650 206 A CB -1.308 17.626 19.000 -0.110 0.000 0.836 206 A HN 0.528 nan 8.150 nan 0.000 0.454 207 K N -1.266 118.945 120.400 -0.315 0.000 1.978 207 K HA -0.054 4.267 4.320 0.001 0.000 0.214 207 K C 0.695 176.988 176.600 -0.511 0.000 1.049 207 K CA 1.529 57.499 56.287 -0.528 0.000 0.939 207 K CB -1.024 30.900 32.500 -0.959 0.000 0.721 207 K HN 0.668 nan 8.250 nan 0.000 0.441 208 Y N 0.223 120.334 120.300 -0.315 0.000 2.491 208 Y HA 0.354 4.904 4.550 0.001 0.000 0.334 208 Y C -2.062 173.729 175.900 -0.182 0.000 0.969 208 Y CA -3.201 54.555 58.100 -0.574 0.000 1.241 208 Y CB 1.699 39.485 38.460 -1.124 0.000 1.105 208 Y HN 0.165 nan 8.280 nan 0.000 0.503 209 P HA 0.131 nan 4.420 nan 0.000 0.261 209 P C 0.572 177.957 177.300 0.142 0.000 1.268 209 P CA 0.428 63.594 63.100 0.111 0.000 0.833 209 P CB 0.584 32.331 31.700 0.079 0.000 1.231 210 L N -2.343 119.069 121.223 0.314 0.000 2.590 210 L HA 0.241 4.582 4.340 0.001 0.000 0.227 210 L C 2.314 179.248 176.870 0.108 0.000 1.099 210 L CA 0.198 55.133 54.840 0.158 0.000 0.872 210 L CB -0.944 41.201 42.059 0.142 0.000 1.088 210 L HN -0.148 nan 8.230 nan 0.000 0.479 211 F N -0.795 119.302 119.950 0.245 0.000 2.708 211 F HA 0.090 4.617 4.527 0.001 0.000 0.299 211 F C 1.720 177.501 175.800 -0.033 0.000 1.289 211 F CA 1.030 59.066 58.000 0.059 0.000 1.444 211 F CB -1.138 37.873 39.000 0.017 0.000 1.086 211 F HN 0.213 nan 8.300 nan 0.000 0.528 212 S N -1.401 114.253 115.700 -0.077 0.000 2.575 212 S HA 0.283 4.753 4.470 0.001 0.000 0.230 212 S C 1.948 176.466 174.600 -0.136 0.000 1.062 212 S CA 0.660 58.814 58.200 -0.076 0.000 0.913 212 S CB 0.230 63.396 63.200 -0.055 0.000 0.837 212 S HN 0.682 nan 8.310 nan 0.000 0.487 213 K N 1.205 121.411 120.400 -0.324 0.000 2.500 213 K HA 0.730 5.051 4.320 0.001 0.000 0.206 213 K C 0.272 176.705 176.600 -0.277 0.000 1.034 213 K CA 0.292 56.347 56.287 -0.387 0.000 1.179 213 K CB -0.253 31.869 32.500 -0.630 0.000 0.884 213 K HN 0.407 nan 8.250 nan 0.000 0.493 214 A N 1.245 124.013 122.820 -0.086 0.000 2.260 214 A HA 0.608 4.928 4.320 0.001 0.000 0.312 214 A C 0.688 178.475 177.584 0.339 0.000 1.321 214 A CA -0.293 51.840 52.037 0.160 0.000 0.928 214 A CB -0.214 18.734 19.000 -0.086 0.000 1.158 214 A HN 0.814 nan 8.150 nan 0.000 0.542 215 R N 1.383 122.101 120.500 0.363 0.000 2.446 215 R HA 0.507 4.848 4.340 0.001 0.000 0.325 215 R C 0.427 177.026 176.300 0.500 0.000 0.997 215 R CA 0.574 56.877 56.100 0.339 0.000 1.010 215 R CB -0.964 29.479 30.300 0.238 0.000 0.946 215 R HN 1.549 nan 8.270 nan 0.000 0.422 216 R N 2.244 122.948 120.500 0.339 0.000 2.357 216 R HA 0.612 4.952 4.340 0.001 0.000 0.296 216 R C -0.711 175.648 176.300 0.099 0.000 1.052 216 R CA -0.335 55.812 56.100 0.079 0.000 0.988 216 R CB 0.257 30.604 30.300 0.079 0.000 1.025 216 R HN 0.820 nan 8.270 nan 0.000 0.469 217 Y N 0.282 120.474 120.300 -0.181 0.000 2.352 217 Y HA 0.595 5.145 4.550 0.001 0.000 0.339 217 Y C 1.025 176.866 175.900 -0.099 0.000 0.992 217 Y CA -0.434 57.625 58.100 -0.068 0.000 1.100 217 Y CB 2.070 40.533 38.460 0.006 0.000 1.192 217 Y HN 0.882 nan 8.280 nan 0.000 0.458 218 E N 1.496 121.743 120.200 0.078 0.000 2.249 218 E HA 0.874 5.225 4.350 0.001 0.000 0.263 218 E C -0.781 175.845 176.600 0.042 0.000 0.950 218 E CA -0.377 56.046 56.400 0.038 0.000 0.827 218 E CB 1.896 31.608 29.700 0.020 0.000 1.220 218 E HN 1.035 nan 8.360 nan 0.000 0.411 219 C N -0.681 118.637 119.300 0.030 0.000 3.068 219 C HA 0.827 5.287 4.460 0.001 0.000 0.344 219 C C -0.641 174.364 174.990 0.024 0.000 1.223 219 C CA -0.298 58.735 59.018 0.026 0.000 1.153 219 C CB 0.876 28.630 27.740 0.024 0.000 1.396 219 C HN 1.506 nan 8.230 nan 0.000 0.485 220 S N 1.564 117.277 115.700 0.022 0.000 2.536 220 S HA 0.837 5.307 4.470 0.001 0.000 0.298 220 S C -1.089 173.525 174.600 0.022 0.000 1.083 220 S CA -0.755 57.459 58.200 0.024 0.000 0.995 220 S CB 1.370 64.584 63.200 0.024 0.000 1.058 220 S HN 1.053 nan 8.310 nan 0.000 0.488 221 L N 2.365 123.603 121.223 0.025 0.000 2.295 221 L HA 0.544 4.884 4.340 0.001 0.000 0.281 221 L C 0.215 177.101 176.870 0.025 0.000 1.018 221 L CA -0.608 54.247 54.840 0.025 0.000 0.841 221 L CB 1.114 43.189 42.059 0.027 0.000 1.218 221 L HN 0.663 nan 8.230 nan 0.000 0.424 222 E N 1.833 122.046 120.200 0.020 0.000 2.318 222 E HA 0.442 4.792 4.350 0.001 0.000 0.265 222 E C -0.040 176.569 176.600 0.016 0.000 1.069 222 E CA -0.380 56.031 56.400 0.018 0.000 0.893 222 E CB 2.030 31.738 29.700 0.013 0.000 1.076 222 E HN 0.636 nan 8.360 nan 0.000 0.414 223 A N 0.401 123.230 122.820 0.014 0.000 2.561 223 A HA 0.326 4.646 4.320 0.001 0.000 0.234 223 A C 1.229 178.812 177.584 -0.002 0.000 1.055 223 A CA 1.086 53.130 52.037 0.011 0.000 0.756 223 A CB -0.400 18.604 19.000 0.007 0.000 0.986 223 A HN 0.781 nan 8.150 nan 0.000 0.505 224 G N 1.592 110.388 108.800 -0.006 0.000 2.253 224 G HA2 -0.211 3.749 3.960 0.001 0.000 0.251 224 G HA3 -0.211 3.749 3.960 0.001 0.000 0.251 224 G C 0.011 174.911 174.900 -0.000 0.000 0.998 224 G CA 0.461 45.551 45.100 -0.017 0.000 0.621 224 G HN 0.876 nan 8.290 nan 0.000 0.524 225 D N 0.025 120.432 120.400 0.011 0.000 2.372 225 D HA 0.520 5.161 4.640 0.001 0.000 0.243 225 D C 0.212 176.530 176.300 0.030 0.000 1.121 225 D CA 0.217 54.229 54.000 0.019 0.000 0.898 225 D CB 1.773 42.584 40.800 0.019 0.000 1.202 225 D HN 0.243 nan 8.370 nan 0.000 0.428 226 V N 3.167 123.100 119.914 0.032 0.000 2.445 226 V HA 0.123 4.243 4.120 0.001 0.000 0.283 226 V C -0.625 175.493 176.094 0.041 0.000 1.014 226 V CA -0.846 61.479 62.300 0.043 0.000 0.852 226 V CB 1.542 33.397 31.823 0.054 0.000 1.021 226 V HN 0.300 nan 8.190 nan 0.000 0.435 227 L N 5.718 126.963 121.223 0.036 0.000 2.305 227 L HA 0.583 4.923 4.340 0.001 0.000 0.281 227 L C -0.727 176.184 176.870 0.068 0.000 1.085 227 L CA -0.046 54.809 54.840 0.025 0.000 0.813 227 L CB 0.889 42.934 42.059 -0.022 0.000 1.157 227 L HN 0.533 nan 8.230 nan 0.000 0.436 228 F N 6.794 126.696 119.950 -0.079 0.000 2.415 228 F HA 0.635 5.163 4.527 0.001 0.000 0.348 228 F C -0.681 175.018 175.800 -0.168 0.000 1.119 228 F CA -1.201 56.762 58.000 -0.063 0.000 1.069 228 F CB 0.647 39.670 39.000 0.040 0.000 1.124 228 F HN 0.350 nan 8.300 nan 0.000 0.472 229 I N 8.379 128.487 120.570 -0.770 0.000 2.448 229 I HA 0.316 4.487 4.170 0.001 0.000 0.281 229 I C -2.512 173.032 176.117 -0.955 0.000 1.027 229 I CA -2.134 58.655 61.300 -0.851 0.000 1.111 229 I CB 1.523 39.246 38.000 -0.462 0.000 1.236 229 I HN 0.410 nan 8.210 nan 0.000 0.452 230 P HA 0.111 nan 4.420 nan 0.000 0.272 230 P C -0.047 177.107 177.300 -0.245 0.000 1.223 230 P CA -0.257 62.430 63.100 -0.687 0.000 0.784 230 P CB 0.634 31.949 31.700 -0.642 0.000 0.923 231 A N 2.632 125.364 122.820 -0.146 0.000 2.587 231 A HA 0.152 4.472 4.320 0.001 0.000 0.233 231 A C 0.704 178.241 177.584 -0.077 0.000 1.049 231 A CA 0.483 52.476 52.037 -0.074 0.000 0.754 231 A CB -0.994 17.973 19.000 -0.056 0.000 0.977 231 A HN 0.613 nan 8.150 nan 0.000 0.509 232 L N -1.268 119.876 121.223 -0.132 0.000 4.982 232 L HA -0.184 4.156 4.340 0.001 0.000 0.402 232 L C 0.251 176.722 176.870 -0.665 0.000 0.863 232 L CA 1.403 55.963 54.840 -0.467 0.000 1.876 232 L CB -2.583 39.167 42.059 -0.516 0.000 1.554 232 L HN 0.857 nan 8.230 nan 0.000 0.603 233 W N 0.397 121.405 121.300 -0.487 0.000 2.216 233 W HA 0.382 5.042 4.660 0.000 0.000 0.326 233 W C 0.689 177.005 176.519 -0.339 0.000 1.319 233 W CA 0.140 57.214 57.345 -0.452 0.000 1.213 233 W CB 0.126 29.369 29.460 -0.362 0.000 1.171 233 W HN -0.110 nan 8.180 nan 0.000 0.557 234 F N 4.997 125.013 119.950 0.109 0.000 2.375 234 F HA 0.137 4.664 4.527 0.001 0.000 0.362 234 F C 0.953 176.818 175.800 0.108 0.000 1.129 234 F CA -0.640 57.411 58.000 0.086 0.000 1.154 234 F CB 0.253 39.332 39.000 0.133 0.000 1.205 234 F HN 0.232 nan 8.300 nan 0.000 0.513 235 H N 0.642 119.809 119.070 0.162 0.000 2.511 235 H HA 0.400 4.956 4.556 0.001 0.000 0.328 235 H C -0.788 174.579 175.328 0.066 0.000 1.044 235 H CA -0.823 55.255 56.048 0.050 0.000 1.212 235 H CB 0.660 30.379 29.762 -0.073 0.000 1.428 235 H HN 0.634 nan 8.280 nan 0.000 0.483 236 N N 3.667 122.471 118.700 0.172 0.000 2.558 236 N HA 0.344 5.084 4.740 0.001 0.000 0.233 236 N C 0.258 175.864 175.510 0.161 0.000 1.038 236 N CA -0.233 52.916 53.050 0.164 0.000 0.934 236 N CB 0.879 39.470 38.487 0.173 0.000 1.175 236 N HN 0.679 nan 8.380 nan 0.000 0.512 237 V N 0.948 120.978 119.914 0.192 0.000 2.364 237 V HA 0.673 4.793 4.120 0.001 0.000 0.252 237 V C 0.837 176.989 176.094 0.096 0.000 1.075 237 V CA -0.430 61.954 62.300 0.140 0.000 1.033 237 V CB -1.119 30.793 31.823 0.148 0.000 1.116 237 V HN 0.787 nan 8.190 nan 0.000 0.488 238 I N 4.178 124.799 120.570 0.085 0.000 3.078 238 I HA 0.904 5.074 4.170 0.001 0.000 0.318 238 I C 0.534 176.687 176.117 0.061 0.000 1.016 238 I CA -0.129 61.214 61.300 0.072 0.000 1.130 238 I CB 1.638 39.682 38.000 0.072 0.000 1.397 238 I HN 0.950 nan 8.210 nan 0.000 0.570 239 S N 0.236 115.969 115.700 0.055 0.000 2.536 239 S HA 0.663 5.133 4.470 0.001 0.000 0.287 239 S C 0.199 174.826 174.600 0.045 0.000 1.101 239 S CA 0.525 58.755 58.200 0.050 0.000 0.950 239 S CB 1.561 64.790 63.200 0.049 0.000 1.056 239 S HN 1.587 nan 8.310 nan 0.000 0.481 240 E N 1.165 121.390 120.200 0.042 0.000 2.630 240 E HA 0.565 4.915 4.350 0.001 0.000 0.218 240 E C 0.130 176.751 176.600 0.035 0.000 0.977 240 E CA 0.596 57.019 56.400 0.037 0.000 1.038 240 E CB 0.218 29.938 29.700 0.035 0.000 1.051 240 E HN 1.229 nan 8.360 nan 0.000 0.487 241 E N -2.436 117.786 120.200 0.038 0.000 2.393 241 E HA 0.551 4.901 4.350 0.001 0.000 0.282 241 E C -0.270 176.354 176.600 0.041 0.000 1.096 241 E CA -0.602 55.820 56.400 0.037 0.000 0.866 241 E CB -0.463 29.257 29.700 0.034 0.000 1.232 241 E HN 1.438 nan 8.360 nan 0.000 0.431 242 F N 0.116 120.091 119.950 0.041 0.000 2.607 242 F HA 0.617 5.144 4.527 0.001 0.000 0.374 242 F C 1.194 177.026 175.800 0.053 0.000 1.104 242 F CA 0.633 58.661 58.000 0.046 0.000 1.296 242 F CB 0.443 39.469 39.000 0.043 0.000 1.085 242 F HN 1.393 nan 8.300 nan 0.000 0.584 243 G N 0.277 109.113 108.800 0.061 0.000 2.677 243 G HA2 0.594 4.555 3.960 0.001 0.000 0.291 243 G HA3 0.594 4.555 3.960 0.001 0.000 0.291 243 G C -1.685 173.269 174.900 0.090 0.000 1.435 243 G CA -0.293 44.850 45.100 0.072 0.000 0.826 243 G HN 1.323 nan 8.290 nan 0.000 0.491 244 V N 1.208 121.190 119.914 0.114 0.000 2.304 244 V HA 0.676 4.796 4.120 0.001 0.000 0.278 244 V C 1.016 177.212 176.094 0.169 0.000 1.018 244 V CA -0.021 62.370 62.300 0.151 0.000 0.814 244 V CB 0.657 32.599 31.823 0.197 0.000 1.021 244 V HN 1.066 nan 8.190 nan 0.000 0.440 245 G N 2.893 111.790 108.800 0.162 0.000 2.563 245 G HA2 0.873 4.833 3.960 0.001 0.000 0.283 245 G HA3 0.873 4.833 3.960 0.001 0.000 0.283 245 G C -0.410 174.608 174.900 0.197 0.000 1.309 245 G CA 0.347 45.543 45.100 0.159 0.000 1.022 245 G HN 1.417 nan 8.290 nan 0.000 0.501 246 V N -1.080 118.934 119.914 0.168 0.000 3.276 246 V HA 0.712 4.832 4.120 0.001 0.000 0.288 246 V C -1.067 175.129 176.094 0.170 0.000 1.727 246 V CA -0.500 61.887 62.300 0.144 0.000 1.022 246 V CB 1.884 33.795 31.823 0.147 0.000 1.162 246 V HN 1.785 nan 8.190 nan 0.000 0.483 247 N N -0.939 117.878 118.700 0.196 0.000 4.801 247 N HA 0.497 5.237 4.740 0.001 0.000 0.197 247 N C -1.601 174.026 175.510 0.195 0.000 1.147 247 N CA -0.427 52.740 53.050 0.195 0.000 0.904 247 N CB 0.468 39.066 38.487 0.184 0.000 1.550 247 N HN 1.006 nan 8.380 nan 0.000 0.552 248 I N 0.135 120.787 120.570 0.137 0.000 2.460 248 I HA 0.556 4.726 4.170 0.001 0.000 0.298 248 I C -0.659 175.731 176.117 0.455 0.000 0.989 248 I CA -0.764 60.635 61.300 0.165 0.000 1.173 248 I CB 0.930 38.897 38.000 -0.054 0.000 1.338 248 I HN 0.408 nan 8.210 nan 0.000 0.456 249 F N 3.328 123.449 119.950 0.285 0.000 2.538 249 F HA 0.617 5.145 4.527 0.001 0.000 0.325 249 F C -0.593 175.408 175.800 0.335 0.000 1.066 249 F CA -0.500 57.677 58.000 0.295 0.000 0.946 249 F CB 1.881 40.898 39.000 0.027 0.000 1.199 249 F HN 0.553 nan 8.300 nan 0.000 0.473 250 W N 0.098 121.310 121.300 -0.147 0.000 3.137 250 W HA 0.689 5.349 4.660 0.001 0.000 0.324 250 W C -1.182 175.206 176.519 -0.218 0.000 1.253 250 W CA -1.561 55.584 57.345 -0.334 0.000 1.183 250 W CB 0.604 29.650 29.460 -0.691 0.000 1.424 250 W HN 0.604 nan 8.180 nan 0.000 0.566 251 K N 1.110 121.420 120.400 -0.151 0.000 2.351 251 K HA 0.046 4.366 4.320 0.001 0.000 0.287 251 K C 0.358 177.039 176.600 0.136 0.000 1.068 251 K CA 0.831 56.963 56.287 -0.258 0.000 0.998 251 K CB -0.621 31.713 32.500 -0.277 0.000 0.968 251 K HN 0.935 nan 8.250 nan 0.000 0.464 252 H N 1.835 120.985 119.070 0.132 0.000 2.326 252 H HA 0.125 4.681 4.556 0.001 0.000 0.301 252 H C 1.294 176.787 175.328 0.274 0.000 1.081 252 H CA 1.755 57.931 56.048 0.213 0.000 1.334 252 H CB 0.238 30.091 29.762 0.152 0.000 1.385 252 H HN 0.640 nan 8.280 nan 0.000 0.504 253 L N 0.547 122.169 121.223 0.666 0.000 2.448 253 L HA 0.516 4.857 4.340 0.001 0.000 0.258 253 L C -1.891 175.234 176.870 0.424 0.000 1.104 253 L CA -2.051 53.050 54.840 0.435 0.000 0.800 253 L CB -0.697 41.419 42.059 0.094 0.000 1.241 253 L HN 0.146 nan 8.230 nan 0.000 0.472 254 P HA 0.187 nan 4.420 nan 0.000 0.266 254 P C 0.863 178.347 177.300 0.307 0.000 1.195 254 P CA 0.335 63.566 63.100 0.218 0.000 0.768 254 P CB 0.625 32.402 31.700 0.128 0.000 0.838 255 S N 1.775 117.631 115.700 0.260 0.000 2.407 255 S HA -0.213 4.257 4.470 0.001 0.000 0.235 255 S C 1.537 176.310 174.600 0.287 0.000 1.036 255 S CA 1.471 59.837 58.200 0.277 0.000 1.013 255 S CB -0.567 62.715 63.200 0.137 0.000 0.820 255 S HN 0.661 nan 8.310 nan 0.000 0.476 256 E N 0.339 120.641 120.200 0.170 0.000 2.268 256 E HA -0.074 4.276 4.350 0.001 0.000 0.195 256 E C 1.659 178.290 176.600 0.052 0.000 0.995 256 E CA 0.729 57.190 56.400 0.101 0.000 0.836 256 E CB -0.856 28.883 29.700 0.064 0.000 0.763 256 E HN 0.501 nan 8.360 nan 0.000 0.491 257 C N 0.751 120.043 119.300 -0.012 0.000 2.539 257 C HA 0.111 4.571 4.460 0.001 0.000 0.271 257 C C 0.463 175.234 174.990 -0.366 0.000 1.412 257 C CA -0.240 58.648 59.018 -0.216 0.000 1.729 257 C CB -1.732 25.809 27.740 -0.331 0.000 1.739 257 C HN 0.251 nan 8.230 nan 0.000 0.570 258 Y N 1.220 121.536 120.300 0.027 0.000 2.496 258 Y HA 0.392 4.943 4.550 0.001 0.000 0.331 258 Y C 0.359 176.275 175.900 0.026 0.000 1.140 258 Y CA -1.257 56.860 58.100 0.028 0.000 1.166 258 Y CB 0.567 39.045 38.460 0.030 0.000 1.249 258 Y HN 0.160 nan 8.280 nan 0.000 0.479 259 D N 0.371 120.880 120.400 0.183 0.000 2.255 259 D HA 0.208 4.849 4.640 0.001 0.000 0.249 259 D C 0.630 176.992 176.300 0.104 0.000 1.078 259 D CA -0.300 53.767 54.000 0.112 0.000 0.896 259 D CB 1.789 42.640 40.800 0.085 0.000 1.194 259 D HN 0.697 nan 8.370 nan 0.000 0.429 260 K N 1.128 121.572 120.400 0.074 0.000 2.217 260 K HA -0.104 4.216 4.320 0.001 0.000 0.202 260 K C 2.001 178.627 176.600 0.044 0.000 1.051 260 K CA 1.848 58.167 56.287 0.054 0.000 0.952 260 K CB -1.476 31.050 32.500 0.043 0.000 0.736 260 K HN 0.762 nan 8.250 nan 0.000 0.453 261 T N -0.883 113.702 114.554 0.052 0.000 3.007 261 T HA -0.080 4.270 4.350 0.001 0.000 0.270 261 T C 0.857 175.596 174.700 0.066 0.000 1.107 261 T CA 0.777 62.908 62.100 0.052 0.000 1.118 261 T CB -0.342 68.562 68.868 0.059 0.000 0.889 261 T HN 0.474 nan 8.240 nan 0.000 0.506 265 G N 0.356 109.231 108.800 0.126 0.000 3.698 265 G HA2 -0.095 3.866 3.960 0.001 0.000 0.222 265 G HA3 -0.095 3.866 3.960 0.001 0.000 0.222 265 G C -0.002 174.988 174.900 0.149 0.000 0.908 265 G CA 0.175 45.334 45.100 0.099 0.000 1.077 265 G HN 0.606 nan 8.290 nan 0.000 0.709 266 N N -0.392 118.379 118.700 0.118 0.000 2.454 266 N HA 0.159 4.899 4.740 0.001 0.000 0.177 266 N C 0.755 176.292 175.510 0.045 0.000 1.049 266 N CA -0.327 52.746 53.050 0.038 0.000 0.887 266 N CB 0.338 38.773 38.487 -0.087 0.000 1.095 266 N HN 0.144 nan 8.380 nan 0.000 0.446 267 K N 1.837 122.291 120.400 0.090 0.000 2.368 267 K HA 0.066 4.386 4.320 0.001 0.000 0.282 267 K C -0.827 175.846 176.600 0.122 0.000 1.035 267 K CA -0.420 55.922 56.287 0.091 0.000 0.973 267 K CB 0.667 33.229 32.500 0.102 0.000 0.957 267 K HN 0.199 nan 8.250 nan 0.000 0.474 268 D N 4.609 125.072 120.400 0.105 0.000 2.399 268 D HA 0.054 4.695 4.640 0.001 0.000 0.241 268 D C -2.190 174.151 176.300 0.067 0.000 1.133 268 D CA -1.433 52.630 54.000 0.105 0.000 0.890 268 D CB 0.000 40.854 40.800 0.090 0.000 1.201 268 D HN 0.218 nan 8.370 nan 0.000 0.432 269 P HA -0.097 nan 4.420 nan 0.000 0.269 269 P C 1.155 178.435 177.300 -0.033 0.000 1.200 269 P CA 0.289 63.352 63.100 -0.062 0.000 0.779 269 P CB 0.301 31.901 31.700 -0.168 0.000 0.841 270 T N -0.006 114.524 114.554 -0.040 0.000 2.555 270 T HA -0.274 4.076 4.350 0.001 0.000 0.264 270 T C 1.684 176.370 174.700 -0.025 0.000 1.083 270 T CA 1.533 63.623 62.100 -0.016 0.000 1.179 270 T CB -1.412 67.450 68.868 -0.011 0.000 0.863 270 T HN 0.417 nan 8.240 nan 0.000 0.412 271 A N 2.939 125.733 122.820 -0.043 0.000 1.891 271 A HA -0.107 4.213 4.320 0.001 0.000 0.221 271 A C 2.902 180.466 177.584 -0.033 0.000 1.394 271 A CA 3.641 55.654 52.037 -0.040 0.000 0.730 271 A CB -1.756 17.210 19.000 -0.057 0.000 0.845 271 A HN 1.148 nan 8.150 nan 0.000 0.471 272 A N -1.711 121.083 122.820 -0.044 0.000 1.985 272 A HA -0.248 4.072 4.320 0.001 0.000 0.223 272 A C 2.480 180.057 177.584 -0.011 0.000 1.189 272 A CA 2.923 54.940 52.037 -0.033 0.000 0.658 272 A CB -1.067 17.909 19.000 -0.040 0.000 0.820 272 A HN 0.767 nan 8.150 nan 0.000 0.464 273 S N -1.550 114.148 115.700 -0.003 0.000 2.414 273 S HA -0.023 4.447 4.470 0.001 0.000 0.227 273 S C 2.398 177.001 174.600 0.006 0.000 1.022 273 S CA 1.531 59.736 58.200 0.009 0.000 0.958 273 S CB -0.393 62.818 63.200 0.018 0.000 0.797 273 S HN 0.843 nan 8.310 nan 0.000 0.493 274 R N 1.054 121.554 120.500 0.000 0.000 2.066 274 R HA 0.296 4.636 4.340 0.001 0.000 0.232 274 R C 2.535 178.835 176.300 -0.001 0.000 1.131 274 R CA 1.772 57.873 56.100 0.000 0.000 0.955 274 R CB -1.749 28.549 30.300 -0.003 0.000 0.851 274 R HN 0.559 nan 8.270 nan 0.000 0.432 275 A N 0.789 123.605 122.820 -0.006 0.000 1.997 275 A HA 0.083 4.404 4.320 0.001 0.000 0.221 275 A C 2.721 180.305 177.584 -0.000 0.000 1.172 275 A CA 2.270 54.304 52.037 -0.005 0.000 0.645 275 A CB -0.739 18.253 19.000 -0.013 0.000 0.813 275 A HN 1.032 nan 8.150 nan 0.000 0.454 276 A N -1.926 120.895 122.820 0.002 0.000 2.021 276 A HA 0.268 4.589 4.320 0.001 0.000 0.216 276 A C 2.283 179.871 177.584 0.008 0.000 1.163 276 A CA 1.715 53.756 52.037 0.006 0.000 0.676 276 A CB -0.795 18.210 19.000 0.010 0.000 0.818 276 A HN 0.760 nan 8.150 nan 0.000 0.453 277 Q N 0.548 120.352 119.800 0.007 0.000 1.941 277 Q HA -0.085 4.256 4.340 0.001 0.000 0.201 277 Q C 2.053 178.057 176.000 0.007 0.000 0.982 277 Q CA 1.626 57.433 55.803 0.007 0.000 0.839 277 Q CB -1.154 27.588 28.738 0.007 0.000 0.904 277 Q HN 0.678 nan 8.270 nan 0.000 0.427 278 I N 0.094 120.667 120.570 0.005 0.000 2.130 278 I HA -0.365 3.805 4.170 0.001 0.000 0.241 278 I C 2.626 178.747 176.117 0.007 0.000 1.023 278 I CA 2.091 63.395 61.300 0.005 0.000 1.293 278 I CB -0.375 37.627 38.000 0.005 0.000 1.001 278 I HN 0.492 nan 8.210 nan 0.000 0.407 279 L N 0.678 121.906 121.223 0.009 0.000 2.191 279 L HA -0.236 4.105 4.340 0.001 0.000 0.212 279 L C 1.682 178.560 176.870 0.012 0.000 1.103 279 L CA 2.032 56.879 54.840 0.011 0.000 0.769 279 L CB -0.552 41.514 42.059 0.011 0.000 0.908 279 L HN 0.161 nan 8.230 nan 0.000 0.438 280 D N -0.747 119.659 120.400 0.010 0.000 2.234 280 D HA -0.069 4.571 4.640 0.001 0.000 0.205 280 D C 2.444 178.750 176.300 0.010 0.000 0.962 280 D CA 1.253 55.259 54.000 0.011 0.000 0.855 280 D CB 0.078 40.883 40.800 0.010 0.000 0.951 280 D HN 0.383 nan 8.370 nan 0.000 0.500 281 R N 0.999 121.504 120.500 0.008 0.000 2.066 281 R HA 0.123 4.463 4.340 0.001 0.000 0.232 281 R C 2.321 178.625 176.300 0.006 0.000 1.131 281 R CA 1.710 57.813 56.100 0.006 0.000 0.955 281 R CB -1.564 28.738 30.300 0.004 0.000 0.851 281 R HN 0.237 nan 8.270 nan 0.000 0.432 282 A N 1.043 123.867 122.820 0.007 0.000 1.927 282 A HA -0.101 4.219 4.320 0.001 0.000 0.220 282 A C 2.406 179.998 177.584 0.013 0.000 1.185 282 A CA 1.735 53.777 52.037 0.008 0.000 0.639 282 A CB -0.451 18.556 19.000 0.013 0.000 0.820 282 A HN 0.477 nan 8.150 nan 0.000 0.451 283 L N -1.605 119.628 121.223 0.017 0.000 2.552 283 L HA -0.062 4.278 4.340 0.001 0.000 0.227 283 L C 2.969 179.852 176.870 0.020 0.000 1.146 283 L CA 0.954 55.807 54.840 0.022 0.000 0.858 283 L CB -0.452 41.620 42.059 0.022 0.000 0.969 283 L HN 0.595 nan 8.230 nan 0.000 0.451 284 K N 0.214 120.622 120.400 0.013 0.000 2.078 284 K HA -0.069 4.252 4.320 0.001 0.000 0.203 284 K C 2.130 178.734 176.600 0.008 0.000 1.043 284 K CA 1.277 57.571 56.287 0.011 0.000 0.960 284 K CB -1.341 31.163 32.500 0.007 0.000 0.761 284 K HN 0.379 nan 8.250 nan 0.000 0.448 285 T N 0.497 115.052 114.554 0.003 0.000 2.544 285 T HA -0.237 4.113 4.350 0.001 0.000 0.264 285 T C 1.867 176.567 174.700 0.000 0.000 1.096 285 T CA 1.774 63.871 62.100 -0.005 0.000 1.181 285 T CB -0.648 68.213 68.868 -0.012 0.000 0.864 285 T HN 0.234 nan 8.240 nan 0.000 0.415 286 L N 1.351 122.579 121.223 0.008 0.000 2.211 286 L HA -0.147 4.194 4.340 0.001 0.000 0.216 286 L C 2.910 179.809 176.870 0.047 0.000 1.092 286 L CA 2.169 57.027 54.840 0.030 0.000 0.767 286 L CB -1.462 40.626 42.059 0.048 0.000 0.894 286 L HN 0.646 nan 8.230 nan 0.000 0.437 287 A N -0.342 122.498 122.820 0.035 0.000 2.121 287 A HA -0.105 4.215 4.320 0.001 0.000 0.218 287 A C 2.030 179.632 177.584 0.029 0.000 1.154 287 A CA 1.310 53.369 52.037 0.037 0.000 0.679 287 A CB -0.621 18.395 19.000 0.027 0.000 0.795 287 A HN 0.587 nan 8.150 nan 0.000 0.458 288 E N -0.794 119.415 120.200 0.014 0.000 2.438 288 E HA 0.407 4.758 4.350 0.001 0.000 0.192 288 E C 0.071 176.664 176.600 -0.010 0.000 1.110 288 E CA 0.319 56.719 56.400 -0.001 0.000 0.893 288 E CB -0.633 29.059 29.700 -0.013 0.000 0.990 288 E HN 0.420 nan 8.360 nan 0.000 0.490 289 L N -0.391 120.840 121.223 0.014 0.000 2.341 289 L HA 0.529 4.869 4.340 0.001 0.000 0.267 289 L C -2.397 174.509 176.870 0.059 0.000 1.009 289 L CA -2.521 52.321 54.840 0.004 0.000 0.819 289 L CB 1.931 44.018 42.059 0.046 0.000 1.323 289 L HN -0.132 nan 8.230 nan 0.000 0.425 290 P HA 0.093 nan 4.420 nan 0.000 0.266 290 P C 0.761 178.181 177.300 0.201 0.000 1.186 290 P CA 0.619 63.801 63.100 0.137 0.000 0.767 290 P CB 0.471 32.294 31.700 0.205 0.000 0.820 291 E N 2.588 122.869 120.200 0.135 0.000 2.070 291 E HA -0.306 4.044 4.350 0.001 0.000 0.197 291 E C 1.847 178.522 176.600 0.125 0.000 1.004 291 E CA 2.003 58.470 56.400 0.112 0.000 0.805 291 E CB -1.366 28.376 29.700 0.070 0.000 0.744 291 E HN 0.774 nan 8.360 nan 0.000 0.451 292 E N -1.187 119.077 120.200 0.106 0.000 2.136 292 E HA -0.256 4.095 4.350 0.001 0.000 0.202 292 E C 1.994 178.592 176.600 -0.003 0.000 1.019 292 E CA 1.938 58.346 56.400 0.013 0.000 0.819 292 E CB -0.342 29.316 29.700 -0.071 0.000 0.739 292 E HN 0.761 nan 8.360 nan 0.000 0.458 293 Y N 0.281 120.623 120.300 0.071 0.000 2.138 293 Y HA -0.070 4.481 4.550 0.001 0.000 0.286 293 Y C 2.839 178.890 175.900 0.250 0.000 1.115 293 Y CA 1.659 59.852 58.100 0.154 0.000 1.105 293 Y CB -0.496 38.078 38.460 0.190 0.000 1.004 293 Y HN -0.042 nan 8.280 nan 0.000 0.494 294 R N 0.852 121.582 120.500 0.383 0.000 2.134 294 R HA -0.304 4.037 4.340 0.001 0.000 0.248 294 R C 1.818 178.245 176.300 0.211 0.000 1.143 294 R CA 2.467 58.732 56.100 0.275 0.000 0.957 294 R CB -0.761 29.641 30.300 0.170 0.000 0.867 294 R HN 0.503 nan 8.270 nan 0.000 0.441 295 D N -0.842 119.650 120.400 0.154 0.000 2.116 295 D HA -0.241 4.399 4.640 0.001 0.000 0.193 295 D C 1.792 178.134 176.300 0.071 0.000 0.998 295 D CA 1.646 55.702 54.000 0.093 0.000 0.836 295 D CB -0.244 40.597 40.800 0.068 0.000 0.951 295 D HN 0.348 nan 8.370 nan 0.000 0.449 296 F N -0.449 119.433 119.950 -0.114 0.000 2.146 296 F HA -0.115 4.412 4.527 0.001 0.000 0.298 296 F C 1.553 177.171 175.800 -0.303 0.000 1.096 296 F CA 1.183 59.019 58.000 -0.274 0.000 1.275 296 F CB -0.495 38.206 39.000 -0.499 0.000 1.008 296 F HN 0.007 nan 8.300 nan 0.000 0.480 297 Y N 0.405 120.729 120.300 0.040 0.000 2.263 297 Y HA 0.008 4.559 4.550 0.001 0.000 0.292 297 Y C 2.623 178.458 175.900 -0.108 0.000 1.130 297 Y CA 0.833 58.885 58.100 -0.081 0.000 1.179 297 Y CB -1.420 37.095 38.460 0.091 0.000 0.998 297 Y HN 0.165 nan 8.280 nan 0.000 0.532 298 A N 0.952 123.815 122.820 0.071 0.000 1.873 298 A HA -0.283 4.038 4.320 0.001 0.000 0.218 298 A C 2.285 179.838 177.584 -0.052 0.000 1.193 298 A CA 2.250 54.300 52.037 0.021 0.000 0.629 298 A CB -0.696 18.322 19.000 0.029 0.000 0.826 298 A HN 0.481 nan 8.150 nan 0.000 0.447 299 R N -1.095 119.331 120.500 -0.123 0.000 2.193 299 R HA -0.057 4.283 4.340 0.001 0.000 0.229 299 R C 2.232 178.414 176.300 -0.196 0.000 1.110 299 R CA 0.967 56.972 56.100 -0.160 0.000 0.988 299 R CB -0.303 29.883 30.300 -0.190 0.000 0.871 299 R HN 0.399 nan 8.270 nan 0.000 0.458 300 R N 0.969 121.320 120.500 -0.249 0.000 2.057 300 R HA 0.022 4.362 4.340 0.001 0.000 0.229 300 R C 2.361 178.619 176.300 -0.070 0.000 1.136 300 R CA 1.325 57.304 56.100 -0.202 0.000 0.952 300 R CB -0.460 29.719 30.300 -0.202 0.000 0.848 300 R HN 0.275 nan 8.270 nan 0.000 0.430 301 M N 0.699 120.286 119.600 -0.022 0.000 2.226 301 M HA -0.224 4.257 4.480 0.001 0.000 0.257 301 M C 2.509 178.814 176.300 0.008 0.000 1.070 301 M CA 2.407 57.730 55.300 0.038 0.000 1.087 301 M CB -1.174 31.447 32.600 0.035 0.000 1.278 301 M HN 0.125 nan 8.290 nan 0.000 0.426 302 V N 0.078 119.963 119.914 -0.047 0.000 2.332 302 V HA -0.217 3.903 4.120 0.001 0.000 0.248 302 V C 2.272 178.276 176.094 -0.150 0.000 1.055 302 V CA 1.659 63.901 62.300 -0.097 0.000 1.038 302 V CB -0.804 30.961 31.823 -0.096 0.000 0.651 302 V HN 0.452 nan 8.190 nan 0.000 0.450 303 L N 0.272 121.426 121.223 -0.115 0.000 2.043 303 L HA -0.230 4.110 4.340 0.001 0.000 0.212 303 L C 2.719 179.543 176.870 -0.076 0.000 1.075 303 L CA 2.885 57.656 54.840 -0.115 0.000 0.752 303 L CB -1.771 40.230 42.059 -0.096 0.000 0.891 303 L HN 0.679 nan 8.230 nan 0.000 0.432 304 H N -0.396 118.593 119.070 -0.135 0.000 2.299 304 H HA -0.129 4.428 4.556 0.001 0.000 0.302 304 H C 2.447 177.705 175.328 -0.117 0.000 1.078 304 H CA 1.633 57.619 56.048 -0.104 0.000 1.323 304 H CB 0.302 30.021 29.762 -0.072 0.000 1.381 304 H HN 0.225 nan 8.280 nan 0.000 0.498 305 I N 1.150 121.594 120.570 -0.210 0.000 2.163 305 I HA -0.326 3.845 4.170 0.001 0.000 0.243 305 I C 2.619 178.523 176.117 -0.354 0.000 1.085 305 I CA 1.487 62.629 61.300 -0.263 0.000 1.347 305 I CB -0.309 37.609 38.000 -0.137 0.000 1.044 305 I HN 0.398 nan 8.210 nan 0.000 0.408 306 Q N -0.026 119.433 119.800 -0.569 0.000 2.226 306 Q HA -0.257 4.083 4.340 0.001 0.000 0.204 306 Q C 1.645 177.412 176.000 -0.388 0.000 0.975 306 Q CA 1.815 57.044 55.803 -0.956 0.000 0.866 306 Q CB -0.193 28.001 28.738 -0.906 0.000 0.915 306 Q HN 0.561 nan 8.270 nan 0.000 0.440 307 D N 0.249 120.506 120.400 -0.238 0.000 2.197 307 D HA -0.092 4.548 4.640 0.001 0.000 0.212 307 D C 2.102 178.346 176.300 -0.095 0.000 0.963 307 D CA 1.926 55.854 54.000 -0.120 0.000 0.864 307 D CB 0.070 40.828 40.800 -0.071 0.000 1.009 307 D HN 0.097 nan 8.370 nan 0.000 0.479 308 K N 0.048 120.353 120.400 -0.157 0.000 2.137 308 K HA 0.474 4.794 4.320 0.001 0.000 0.202 308 K C 2.018 178.559 176.600 -0.098 0.000 1.052 308 K CA 1.240 57.438 56.287 -0.148 0.000 0.961 308 K CB -0.584 31.749 32.500 -0.279 0.000 0.741 308 K HN 0.286 nan 8.250 nan 0.000 0.452 309 A N -1.437 121.334 122.820 -0.082 0.000 2.324 309 A HA 0.423 4.743 4.320 0.001 0.000 0.220 309 A C 0.826 178.477 177.584 0.112 0.000 1.209 309 A CA -0.454 51.578 52.037 -0.008 0.000 0.918 309 A CB 0.051 19.032 19.000 -0.032 0.000 0.959 309 A HN 0.488 nan 8.150 nan 0.000 0.507 310 Y N 1.069 121.307 120.300 -0.103 0.000 2.220 310 Y HA 0.287 4.837 4.550 0.001 0.000 0.347 310 Y C 1.389 177.240 175.900 -0.081 0.000 1.311 310 Y CA 0.281 58.325 58.100 -0.093 0.000 1.593 310 Y CB 0.678 39.086 38.460 -0.086 0.000 1.419 310 Y HN 0.370 nan 8.280 nan 0.000 0.614 311 S N 0.000 115.721 115.700 0.035 0.000 2.498 311 S HA 0.000 4.470 4.470 0.001 0.000 0.327 311 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 311 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517