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 2zu9_1_A DATA FIRST_RESID 2 DATA SEQUENCE LLEAPVYKEI FGAVTIHEVQ KVIKXDTXXX XXXXXTISNI PREKIYDLLG DATA SEQUENCE KXAVIVPXKN EKLHLVDGVL KAIPHKCPII IVSNSKREGP NRYKLEVDLI DATA SEQUENCE RHFYNLTHSK IIXIHQKDPG LAKAFKEVGY TDILDENGXI RSGKGEGXLV DATA SEQUENCE GLLLAKAIGA EYVGFVDADN YIPGAVNEYV KDYAAGFLXS ESEYTXVRLH DATA SEQUENCE WXXXXXXXXX XXXXXXXXRV SEITNHYLNL LVSEHTAFET TIXVTGNAGE DATA SEQUENCE HAXTXKLAEI LPFSTGYSIE PYEIVYILER FGKWENVEEF KDVFDQGIEI DATA SEQUENCE FQIETLNPHF HEDKGKEHVK EXLLLSLATI YHSKLATDNL RKRILKDLRD DATA SEQUENCE HGILGENEEP PKPLVXRPIK EIPIKEWXDI VEGNSETLLR FEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.867 176.870 -0.005 0.000 1.165 2 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 2 L CB 0.000 42.059 42.059 0.001 0.000 0.961 3 L N 1.013 122.233 121.223 -0.005 0.000 2.327 3 L HA 0.522 4.859 4.340 -0.004 0.000 0.258 3 L C -0.083 176.796 176.870 0.015 0.000 1.024 3 L CA -0.530 54.312 54.840 0.004 0.000 0.825 3 L CB 1.776 43.831 42.059 -0.007 0.000 1.386 3 L HN 0.427 nan 8.230 nan 0.000 0.417 4 E N 0.707 120.924 120.200 0.027 0.000 2.413 4 E HA 0.375 4.723 4.350 -0.004 0.000 0.263 4 E C -0.365 176.259 176.600 0.040 0.000 1.015 4 E CA -0.296 56.125 56.400 0.035 0.000 0.916 4 E CB 0.733 30.460 29.700 0.045 0.000 0.947 4 E HN 0.614 nan 8.360 nan 0.000 0.440 5 A N 4.745 127.589 122.820 0.041 0.000 2.462 5 A HA 0.172 4.489 4.320 -0.004 0.000 0.243 5 A C -1.899 175.727 177.584 0.071 0.000 1.076 5 A CA -1.203 50.863 52.037 0.047 0.000 0.773 5 A CB -0.093 18.933 19.000 0.043 0.000 1.010 5 A HN 0.423 nan 8.150 nan 0.000 0.493 6 P HA 0.123 nan 4.420 nan 0.000 0.249 6 P C 0.533 177.913 177.300 0.133 0.000 1.737 6 P CA 0.031 63.200 63.100 0.115 0.000 1.128 6 P CB 0.206 31.963 31.700 0.096 0.000 1.942 7 V N 1.549 121.538 119.914 0.125 0.000 2.379 7 V HA -0.079 4.038 4.120 -0.004 0.000 0.243 7 V C 1.083 177.281 176.094 0.173 0.000 1.035 7 V CA 1.266 63.642 62.300 0.126 0.000 1.035 7 V CB -0.880 31.004 31.823 0.101 0.000 0.673 7 V HN 0.297 nan 8.190 nan 0.000 0.457 8 Y N 2.442 122.755 120.300 0.021 0.000 2.457 8 Y HA 0.629 5.176 4.550 -0.005 0.000 0.333 8 Y C -0.075 175.797 175.900 -0.048 0.000 1.119 8 Y CA -1.674 56.415 58.100 -0.019 0.000 1.143 8 Y CB 1.020 39.465 38.460 -0.024 0.000 1.230 8 Y HN 0.302 nan 8.280 nan 0.000 0.469 9 K N 2.124 121.913 120.400 -1.018 0.000 2.711 9 K HA 0.448 4.766 4.320 -0.004 0.000 0.294 9 K C -1.997 174.003 176.600 -1.000 0.000 1.037 9 K CA -1.003 54.729 56.287 -0.926 0.000 0.858 9 K CB 1.618 33.714 32.500 -0.673 0.000 1.521 9 K HN 0.663 nan 8.250 nan 0.000 0.386 10 E N 1.186 120.931 120.200 -0.759 0.000 2.256 10 E HA 0.396 4.743 4.350 -0.004 0.000 0.268 10 E C -0.825 175.269 176.600 -0.843 0.000 0.877 10 E CA -1.088 54.876 56.400 -0.728 0.000 0.757 10 E CB 1.821 31.149 29.700 -0.620 0.000 1.183 10 E HN 0.327 nan 8.360 nan 0.000 0.418 11 I N 2.848 122.945 120.570 -0.788 0.000 2.377 11 I HA 0.365 4.532 4.170 -0.004 0.000 0.293 11 I C -0.621 175.034 176.117 -0.769 0.000 0.987 11 I CA -0.670 60.255 61.300 -0.625 0.000 1.185 11 I CB 0.110 37.931 38.000 -0.299 0.000 1.341 11 I HN 0.461 nan 8.210 nan 0.000 0.455 12 F N 3.669 123.562 119.950 -0.094 0.000 2.500 12 F HA 0.599 5.124 4.527 -0.005 0.000 0.349 12 F C 1.043 176.779 175.800 -0.107 0.000 1.127 12 F CA -0.427 57.525 58.000 -0.080 0.000 0.998 12 F CB 1.234 40.170 39.000 -0.107 0.000 1.237 12 F HN 0.810 nan 8.300 nan 0.000 0.439 13 G N 2.408 111.259 108.800 0.084 0.000 2.629 13 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.313 13 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.313 13 G C 1.000 175.748 174.900 -0.253 0.000 1.217 13 G CA 0.458 45.459 45.100 -0.166 0.000 0.994 13 G HN 1.151 nan 8.290 nan 0.000 0.549 14 A N -0.639 121.836 122.820 -0.575 0.000 2.307 14 A HA 0.619 4.937 4.320 -0.004 0.000 0.218 14 A C 0.715 178.157 177.584 -0.238 0.000 1.228 14 A CA 1.199 52.991 52.037 -0.409 0.000 0.857 14 A CB 0.132 18.780 19.000 -0.585 0.000 0.897 14 A HN 1.336 nan 8.150 nan 0.000 0.495 15 V N 1.324 121.136 119.914 -0.171 0.000 2.364 15 V HA 0.305 4.423 4.120 -0.004 0.000 0.272 15 V C -0.023 175.985 176.094 -0.145 0.000 1.036 15 V CA -0.137 62.086 62.300 -0.130 0.000 0.880 15 V CB 1.117 32.916 31.823 -0.040 0.000 0.991 15 V HN 0.286 nan 8.190 nan 0.000 0.460 16 T N 6.917 121.353 114.554 -0.197 0.000 2.758 16 T HA 0.601 4.948 4.350 -0.004 0.000 0.285 16 T C -0.144 174.327 174.700 -0.381 0.000 0.981 16 T CA -0.083 61.819 62.100 -0.332 0.000 0.965 16 T CB 0.590 69.235 68.868 -0.372 0.000 0.927 16 T HN 0.398 nan 8.240 nan 0.000 0.448 17 I N 3.894 124.217 120.570 -0.411 0.000 2.354 17 I HA 0.293 4.461 4.170 -0.004 0.000 0.286 17 I C 0.006 175.833 176.117 -0.484 0.000 1.007 17 I CA -0.855 60.247 61.300 -0.331 0.000 1.167 17 I CB 0.866 38.792 38.000 -0.124 0.000 1.320 17 I HN 0.623 nan 8.210 nan 0.000 0.458 18 H N 4.178 123.017 119.070 -0.385 0.000 2.652 18 H HA 0.130 4.684 4.556 -0.004 0.000 0.349 18 H C 0.122 175.305 175.328 -0.242 0.000 1.099 18 H CA -0.133 55.687 56.048 -0.380 0.000 1.417 18 H CB 0.774 30.211 29.762 -0.543 0.000 1.457 18 H HN 0.527 nan 8.280 nan 0.000 0.568 19 E N 2.255 122.403 120.200 -0.086 0.000 2.413 19 E HA 0.026 4.373 4.350 -0.004 0.000 0.263 19 E C -0.176 176.441 176.600 0.029 0.000 1.015 19 E CA -0.449 55.946 56.400 -0.008 0.000 0.916 19 E CB 0.787 30.569 29.700 0.137 0.000 0.947 19 E HN 0.356 nan 8.360 nan 0.000 0.440 20 V N 3.961 123.874 119.914 -0.002 0.000 2.720 20 V HA -0.117 4.001 4.120 -0.004 0.000 0.307 20 V C -0.534 175.585 176.094 0.041 0.000 1.071 20 V CA 0.907 63.201 62.300 -0.010 0.000 1.199 20 V CB 0.582 32.346 31.823 -0.099 0.000 0.900 20 V HN 0.720 nan 8.190 nan 0.000 0.494 21 Q N 5.165 125.000 119.800 0.058 0.000 2.353 21 Q HA 0.522 4.859 4.340 -0.004 0.000 0.268 21 Q C -1.031 175.006 176.000 0.061 0.000 1.045 21 Q CA -0.740 55.103 55.803 0.066 0.000 0.811 21 Q CB 2.454 31.239 28.738 0.077 0.000 1.305 21 Q HN 0.691 nan 8.270 nan 0.000 0.447 22 K N 0.755 121.191 120.400 0.060 0.000 2.118 22 K HA 0.411 4.729 4.320 -0.004 0.000 0.267 22 K C -0.707 175.920 176.600 0.044 0.000 0.991 22 K CA -0.613 55.711 56.287 0.061 0.000 0.916 22 K CB 1.428 33.966 32.500 0.064 0.000 1.041 22 K HN 0.251 nan 8.250 nan 0.000 0.455 23 V N 4.480 124.421 119.914 0.045 0.000 2.555 23 V HA -0.012 4.105 4.120 -0.004 0.000 0.286 23 V C 1.001 177.114 176.094 0.031 0.000 1.044 23 V CA 0.086 62.404 62.300 0.029 0.000 1.026 23 V CB 0.718 32.559 31.823 0.031 0.000 0.981 23 V HN 0.719 nan 8.190 nan 0.000 0.480 24 I N 3.069 123.652 120.570 0.021 0.000 3.339 24 I HA 0.257 4.425 4.170 -0.004 0.000 0.285 24 I C 0.761 176.888 176.117 0.017 0.000 1.201 24 I CA 0.806 62.119 61.300 0.022 0.000 1.434 24 I CB -0.016 37.995 38.000 0.019 0.000 1.152 24 I HN 0.613 nan 8.210 nan 0.000 0.443 38 I N 1.740 122.322 120.570 0.020 0.000 2.498 38 I HA 0.594 4.762 4.170 -0.004 0.000 0.290 38 I C -0.214 175.911 176.117 0.013 0.000 1.032 38 I CA -0.698 60.612 61.300 0.017 0.000 1.073 38 I CB 1.912 39.920 38.000 0.014 0.000 1.251 38 I HN 0.126 nan 8.210 nan 0.000 0.426 39 S N 4.715 120.421 115.700 0.009 0.000 2.480 39 S HA 0.329 4.796 4.470 -0.004 0.000 0.286 39 S C 0.006 174.601 174.600 -0.009 0.000 1.180 39 S CA -0.481 57.719 58.200 0.000 0.000 1.075 39 S CB 0.827 64.023 63.200 -0.006 0.000 0.996 39 S HN 0.576 nan 8.310 nan 0.000 0.487 40 N N 3.323 122.018 118.700 -0.009 0.000 2.469 40 N HA 0.271 5.009 4.740 -0.004 0.000 0.253 40 N C -1.172 174.325 175.510 -0.021 0.000 0.970 40 N CA -0.468 52.575 53.050 -0.012 0.000 0.940 40 N CB 0.260 38.745 38.487 -0.004 0.000 1.128 40 N HN 0.372 nan 8.380 nan 0.000 0.503 41 I N 5.528 126.078 120.570 -0.033 0.000 2.412 41 I HA 0.301 4.469 4.170 -0.004 0.000 0.279 41 I C -2.043 174.051 176.117 -0.039 0.000 1.063 41 I CA -2.052 59.220 61.300 -0.047 0.000 1.193 41 I CB 0.410 38.365 38.000 -0.076 0.000 1.370 41 I HN 0.321 nan 8.210 nan 0.000 0.479 42 P HA 0.104 nan 4.420 nan 0.000 0.265 42 P C 1.014 178.310 177.300 -0.007 0.000 1.187 42 P CA -0.175 62.922 63.100 -0.005 0.000 0.766 42 P CB 1.069 32.774 31.700 0.009 0.000 0.820 43 R N 2.332 122.843 120.500 0.017 0.000 2.112 43 R HA -0.197 4.140 4.340 -0.004 0.000 0.242 43 R C 2.113 178.492 176.300 0.131 0.000 1.137 43 R CA 2.004 58.132 56.100 0.047 0.000 0.944 43 R CB -0.481 29.915 30.300 0.159 0.000 0.857 43 R HN 0.644 nan 8.270 nan 0.000 0.435 44 E N 1.166 121.457 120.200 0.150 0.000 2.130 44 E HA -0.221 4.126 4.350 -0.004 0.000 0.196 44 E C 1.641 178.307 176.600 0.109 0.000 0.998 44 E CA 1.385 57.882 56.400 0.162 0.000 0.806 44 E CB -0.381 29.374 29.700 0.091 0.000 0.738 44 E HN 0.371 nan 8.360 nan 0.000 0.459 45 K N 0.436 120.861 120.400 0.042 0.000 2.057 45 K HA 0.020 4.337 4.320 -0.004 0.000 0.206 45 K C 2.482 179.066 176.600 -0.026 0.000 1.050 45 K CA 1.141 57.434 56.287 0.010 0.000 0.935 45 K CB -0.169 32.324 32.500 -0.012 0.000 0.715 45 K HN 0.136 nan 8.250 nan 0.000 0.439 46 I N 0.134 120.649 120.570 -0.090 0.000 2.226 46 I HA -0.292 3.876 4.170 -0.004 0.000 0.245 46 I C 1.976 177.970 176.117 -0.205 0.000 1.100 46 I CA 1.359 62.542 61.300 -0.194 0.000 1.374 46 I CB -0.252 37.555 38.000 -0.321 0.000 1.057 46 I HN 0.102 nan 8.210 nan 0.000 0.413 47 Y N 0.591 120.891 120.300 -0.000 0.000 2.274 47 Y HA -0.289 4.258 4.550 -0.005 0.000 0.290 47 Y C 2.284 178.192 175.900 0.014 0.000 1.145 47 Y CA 1.770 59.876 58.100 0.011 0.000 1.203 47 Y CB -0.634 37.834 38.460 0.014 0.000 0.984 47 Y HN 0.279 nan 8.280 nan 0.000 0.533 48 D N -0.236 120.249 120.400 0.143 0.000 2.144 48 D HA -0.163 4.474 4.640 -0.004 0.000 0.200 48 D C 2.124 178.460 176.300 0.059 0.000 0.978 48 D CA 0.834 54.890 54.000 0.094 0.000 0.833 48 D CB -0.253 40.587 40.800 0.066 0.000 0.961 48 D HN 0.340 nan 8.370 nan 0.000 0.470 49 L N -0.031 121.201 121.223 0.015 0.000 2.109 49 L HA -0.023 4.315 4.340 -0.004 0.000 0.207 49 L C 2.222 179.087 176.870 -0.007 0.000 1.086 49 L CA 0.476 55.302 54.840 -0.023 0.000 0.760 49 L CB -0.134 41.851 42.059 -0.124 0.000 0.910 49 L HN 0.183 nan 8.230 nan 0.000 0.437 50 L N -0.505 120.723 121.223 0.008 0.000 2.137 50 L HA -0.221 4.117 4.340 -0.004 0.000 0.213 50 L C 2.510 179.424 176.870 0.073 0.000 1.085 50 L CA 1.367 56.232 54.840 0.042 0.000 0.760 50 L CB -1.355 40.746 42.059 0.070 0.000 0.893 50 L HN 0.399 nan 8.230 nan 0.000 0.434 51 G N -0.037 108.813 108.800 0.082 0.000 2.470 51 G HA2 -0.152 3.805 3.960 -0.004 0.000 0.220 51 G HA3 -0.152 3.805 3.960 -0.004 0.000 0.220 51 G C 0.963 175.906 174.900 0.071 0.000 1.121 51 G CA 0.372 45.517 45.100 0.075 0.000 0.766 51 G HN 0.340 nan 8.290 nan 0.000 0.553 55 V N 3.517 123.413 119.914 -0.030 0.000 2.350 55 V HA 0.395 4.513 4.120 -0.004 0.000 0.276 55 V C 0.015 176.066 176.094 -0.071 0.000 1.028 55 V CA -0.138 62.140 62.300 -0.036 0.000 0.860 55 V CB 1.030 32.885 31.823 0.053 0.000 0.990 55 V HN 0.661 nan 8.190 nan 0.000 0.453 56 I N 5.330 125.786 120.570 -0.190 0.000 2.342 56 I HA 0.343 4.510 4.170 -0.004 0.000 0.291 56 I C -0.327 175.809 176.117 0.033 0.000 1.010 56 I CA -0.454 60.770 61.300 -0.127 0.000 1.308 56 I CB 1.683 39.497 38.000 -0.311 0.000 1.400 56 I HN 0.279 nan 8.210 nan 0.000 0.488 57 V N 8.514 128.468 119.914 0.068 0.000 2.266 57 V HA 0.269 4.386 4.120 -0.004 0.000 0.271 57 V C -1.885 174.266 176.094 0.095 0.000 1.032 57 V CA -1.352 61.005 62.300 0.094 0.000 0.806 57 V CB 0.642 32.497 31.823 0.053 0.000 1.052 57 V HN 0.615 nan 8.190 nan 0.000 0.449 61 N N 2.237 120.945 118.700 0.013 0.000 2.721 61 N HA -0.184 4.553 4.740 -0.004 0.000 0.249 61 N C -0.789 174.699 175.510 -0.036 0.000 1.072 61 N CA 0.979 54.029 53.050 0.001 0.000 0.710 61 N CB -0.213 38.278 38.487 0.006 0.000 0.993 61 N HN 0.591 nan 8.380 nan 0.000 0.547 62 E N 0.939 121.108 120.200 -0.051 0.000 2.314 62 E HA 0.245 4.593 4.350 -0.004 0.000 0.262 62 E C 0.470 176.991 176.600 -0.132 0.000 1.093 62 E CA -0.360 55.980 56.400 -0.101 0.000 0.908 62 E CB 0.801 30.440 29.700 -0.101 0.000 1.091 62 E HN 0.150 nan 8.360 nan 0.000 0.425 63 K N 1.467 121.740 120.400 -0.212 0.000 2.401 63 K HA 0.070 4.387 4.320 -0.004 0.000 0.278 63 K C 1.446 177.872 176.600 -0.289 0.000 1.018 63 K CA -0.108 56.003 56.287 -0.294 0.000 0.981 63 K CB 0.521 32.710 32.500 -0.519 0.000 0.933 63 K HN 0.327 nan 8.250 nan 0.000 0.477 64 L N 2.950 124.059 121.223 -0.190 0.000 2.079 64 L HA -0.259 4.079 4.340 -0.004 0.000 0.210 64 L C 2.567 179.399 176.870 -0.063 0.000 1.081 64 L CA 1.368 56.149 54.840 -0.097 0.000 0.752 64 L CB -0.770 41.271 42.059 -0.030 0.000 0.896 64 L HN 0.802 nan 8.230 nan 0.000 0.433 65 H N -0.387 118.681 119.070 -0.003 0.000 2.423 65 H HA -0.101 4.453 4.556 -0.004 0.000 0.297 65 H C 2.142 177.468 175.328 -0.004 0.000 1.075 65 H CA 0.978 57.031 56.048 0.010 0.000 1.342 65 H CB -0.297 29.483 29.762 0.029 0.000 1.395 65 H HN 0.358 nan 8.280 nan 0.000 0.530 66 L N 0.838 121.986 121.223 -0.126 0.000 2.072 66 L HA -0.114 4.224 4.340 -0.004 0.000 0.205 66 L C 2.898 179.731 176.870 -0.062 0.000 1.079 66 L CA 0.682 55.485 54.840 -0.062 0.000 0.752 66 L CB -0.289 41.629 42.059 -0.235 0.000 0.906 66 L HN 0.118 nan 8.230 nan 0.000 0.436 67 V N 0.186 120.043 119.914 -0.095 0.000 2.332 67 V HA -0.343 3.775 4.120 -0.004 0.000 0.248 67 V C 2.224 178.260 176.094 -0.096 0.000 1.055 67 V CA 2.226 64.473 62.300 -0.088 0.000 1.038 67 V CB -0.495 31.274 31.823 -0.089 0.000 0.651 67 V HN 0.477 nan 8.190 nan 0.000 0.450 68 D N 0.383 120.750 120.400 -0.056 0.000 2.104 68 D HA -0.132 4.506 4.640 -0.004 0.000 0.194 68 D C 2.195 178.479 176.300 -0.028 0.000 0.994 68 D CA 1.684 55.659 54.000 -0.041 0.000 0.830 68 D CB -0.551 40.281 40.800 0.052 0.000 0.959 68 D HN 0.359 nan 8.370 nan 0.000 0.452 69 G N -0.180 108.633 108.800 0.021 0.000 2.442 69 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.219 69 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.219 69 G C 1.845 176.745 174.900 0.000 0.000 1.141 69 G CA 1.047 46.169 45.100 0.035 0.000 0.763 69 G HN 0.312 nan 8.290 nan 0.000 0.554 70 V N 1.017 120.913 119.914 -0.030 0.000 2.307 70 V HA -0.117 4.001 4.120 -0.004 0.000 0.245 70 V C 2.913 178.963 176.094 -0.073 0.000 1.045 70 V CA 1.493 63.771 62.300 -0.035 0.000 1.024 70 V CB -0.431 31.376 31.823 -0.025 0.000 0.651 70 V HN 0.355 nan 8.190 nan 0.000 0.449 71 L N -0.523 120.582 121.223 -0.196 0.000 2.083 71 L HA -0.182 4.156 4.340 -0.004 0.000 0.209 71 L C 2.460 179.241 176.870 -0.150 0.000 1.083 71 L CA 1.586 56.196 54.840 -0.384 0.000 0.752 71 L CB -0.662 40.782 42.059 -1.025 0.000 0.899 71 L HN 0.295 nan 8.230 nan 0.000 0.433 72 K N 0.080 120.485 120.400 0.008 0.000 2.365 72 K HA -0.021 4.296 4.320 -0.004 0.000 0.199 72 K C 1.904 178.597 176.600 0.155 0.000 1.045 72 K CA 0.972 57.407 56.287 0.246 0.000 0.962 72 K CB -0.016 32.604 32.500 0.200 0.000 0.759 72 K HN 0.271 nan 8.250 nan 0.000 0.469 73 A N 0.776 123.643 122.820 0.080 0.000 2.220 73 A HA 0.169 4.486 4.320 -0.004 0.000 0.211 73 A C 0.752 178.373 177.584 0.061 0.000 1.176 73 A CA -0.201 51.869 52.037 0.055 0.000 0.834 73 A CB 0.047 19.052 19.000 0.008 0.000 0.868 73 A HN 0.074 nan 8.150 nan 0.000 0.488 74 I N 1.793 122.410 120.570 0.079 0.000 2.471 74 I HA 0.143 4.310 4.170 -0.004 0.000 0.286 74 I C -2.218 173.975 176.117 0.126 0.000 1.079 74 I CA -1.870 59.481 61.300 0.086 0.000 1.398 74 I CB 0.795 38.843 38.000 0.080 0.000 1.403 74 I HN 0.028 nan 8.210 nan 0.000 0.530 75 P HA -0.138 nan 4.420 nan 0.000 0.261 75 P C 0.466 177.873 177.300 0.178 0.000 1.165 75 P CA 0.482 63.687 63.100 0.174 0.000 0.759 75 P CB 0.340 32.146 31.700 0.177 0.000 0.772 76 H N 3.658 122.794 119.070 0.111 0.000 2.426 76 H HA -0.209 4.344 4.556 -0.004 0.000 0.298 76 H C 1.802 177.188 175.328 0.097 0.000 1.107 76 H CA 2.036 58.138 56.048 0.091 0.000 1.298 76 H CB 0.175 29.963 29.762 0.042 0.000 1.377 76 H HN 0.215 nan 8.280 nan 0.000 0.519 77 K N -0.363 120.108 120.400 0.119 0.000 2.209 77 K HA -0.007 4.310 4.320 -0.004 0.000 0.204 77 K C -0.091 176.530 176.600 0.035 0.000 1.048 77 K CA 0.725 57.063 56.287 0.085 0.000 0.940 77 K CB -0.041 32.559 32.500 0.168 0.000 0.729 77 K HN 0.276 nan 8.250 nan 0.000 0.451 78 C N 3.279 122.605 119.300 0.044 0.000 2.499 78 C HA 0.300 4.757 4.460 -0.004 0.000 0.386 78 C C -2.213 172.790 174.990 0.022 0.000 1.293 78 C CA -1.697 57.348 59.018 0.044 0.000 1.884 78 C CB 0.307 28.087 27.740 0.066 0.000 2.509 78 C HN 0.382 nan 8.230 nan 0.000 0.566 79 P HA 0.337 nan 4.420 nan 0.000 0.275 79 P C -0.853 176.470 177.300 0.039 0.000 1.227 79 P CA 0.217 63.335 63.100 0.030 0.000 0.781 79 P CB 0.708 32.425 31.700 0.029 0.000 0.906 80 I N 3.728 124.334 120.570 0.060 0.000 2.354 80 I HA 0.367 4.535 4.170 -0.004 0.000 0.292 80 I C 0.405 176.559 176.117 0.061 0.000 0.989 80 I CA -0.715 60.619 61.300 0.057 0.000 1.188 80 I CB 1.138 39.180 38.000 0.070 0.000 1.342 80 I HN 0.120 nan 8.210 nan 0.000 0.457 81 I N 7.466 128.058 120.570 0.037 0.000 2.382 81 I HA 0.412 4.580 4.170 -0.004 0.000 0.286 81 I C -0.453 175.696 176.117 0.054 0.000 1.002 81 I CA -0.295 61.034 61.300 0.048 0.000 1.135 81 I CB 1.361 39.375 38.000 0.023 0.000 1.288 81 I HN 0.381 nan 8.210 nan 0.000 0.448 82 I N 6.932 127.549 120.570 0.079 0.000 2.378 82 I HA 0.394 4.561 4.170 -0.004 0.000 0.291 82 I C -0.623 175.553 176.117 0.098 0.000 0.992 82 I CA -0.834 60.514 61.300 0.080 0.000 1.154 82 I CB 1.902 39.948 38.000 0.076 0.000 1.315 82 I HN 0.160 nan 8.210 nan 0.000 0.448 83 V N 5.083 125.044 119.914 0.078 0.000 2.349 83 V HA 0.289 4.406 4.120 -0.004 0.000 0.284 83 V C 0.021 176.118 176.094 0.005 0.000 1.014 83 V CA -0.435 61.898 62.300 0.055 0.000 0.826 83 V CB 1.423 33.277 31.823 0.052 0.000 1.009 83 V HN 0.791 nan 8.190 nan 0.000 0.431 84 S N 3.684 119.371 115.700 -0.022 0.000 2.525 84 S HA 0.455 4.922 4.470 -0.004 0.000 0.290 84 S C 0.274 174.600 174.600 -0.457 0.000 1.152 84 S CA -0.449 57.696 58.200 -0.092 0.000 1.072 84 S CB 1.119 64.409 63.200 0.150 0.000 1.027 84 S HN 0.739 nan 8.310 nan 0.000 0.500 85 N N 2.473 120.982 118.700 -0.319 0.000 2.416 85 N HA 0.288 5.026 4.740 -0.004 0.000 0.267 85 N C -0.657 174.799 175.510 -0.090 0.000 1.294 85 N CA -0.227 52.607 53.050 -0.361 0.000 0.891 85 N CB 0.478 38.870 38.487 -0.158 0.000 1.238 85 N HN 0.412 nan 8.380 nan 0.000 0.508 86 S N 0.331 116.035 115.700 0.006 0.000 2.593 86 S HA 0.088 4.556 4.470 -0.004 0.000 0.269 86 S C 0.223 174.980 174.600 0.261 0.000 1.334 86 S CA -0.359 57.932 58.200 0.152 0.000 1.015 86 S CB 0.720 64.026 63.200 0.177 0.000 0.912 86 S HN 0.320 nan 8.310 nan 0.000 0.541 87 K N 0.901 121.393 120.400 0.154 0.000 2.504 87 K HA -0.042 4.276 4.320 -0.004 0.000 0.278 87 K C 0.918 177.591 176.600 0.121 0.000 1.025 87 K CA 0.561 56.918 56.287 0.117 0.000 1.093 87 K CB 0.293 32.837 32.500 0.073 0.000 0.873 87 K HN 0.473 nan 8.250 nan 0.000 0.483 88 R N 2.354 122.889 120.500 0.059 0.000 2.254 88 R HA 0.017 4.355 4.340 -0.004 0.000 0.195 88 R C -0.216 176.089 176.300 0.007 0.000 0.957 88 R CA 0.620 56.718 56.100 -0.003 0.000 1.024 88 R CB 0.238 30.465 30.300 -0.121 0.000 0.952 88 R HN 0.752 nan 8.270 nan 0.000 0.484 89 E N -1.287 118.922 120.200 0.016 0.000 2.372 89 E HA 0.369 4.717 4.350 -0.004 0.000 0.279 89 E C -0.579 176.032 176.600 0.018 0.000 0.946 89 E CA -0.856 55.552 56.400 0.014 0.000 0.769 89 E CB 1.524 31.225 29.700 0.002 0.000 1.230 89 E HN 0.008 nan 8.360 nan 0.000 0.442 90 G N 2.537 111.348 108.800 0.017 0.000 2.350 90 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.298 90 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.298 90 G C -2.195 172.717 174.900 0.020 0.000 1.037 90 G CA 0.217 45.327 45.100 0.016 0.000 1.074 90 G HN 0.567 nan 8.290 nan 0.000 0.511 91 P HA 0.411 nan 4.420 nan 0.000 0.290 91 P C -0.647 176.676 177.300 0.039 0.000 1.302 91 P CA -1.188 61.928 63.100 0.026 0.000 0.893 91 P CB 1.097 32.811 31.700 0.023 0.000 1.272 92 N N 0.953 119.679 118.700 0.043 0.000 2.549 92 N HA 0.037 4.774 4.740 -0.004 0.000 0.267 92 N C 1.034 176.595 175.510 0.084 0.000 1.182 92 N CA 0.101 53.191 53.050 0.067 0.000 1.019 92 N CB -0.252 38.273 38.487 0.064 0.000 1.380 92 N HN 0.245 nan 8.380 nan 0.000 0.505 93 R N 1.535 122.094 120.500 0.099 0.000 2.148 93 R HA -0.167 4.170 4.340 -0.004 0.000 0.227 93 R C 1.006 177.384 176.300 0.131 0.000 1.103 93 R CA 0.888 57.044 56.100 0.093 0.000 0.983 93 R CB -0.193 30.160 30.300 0.087 0.000 0.874 93 R HN 0.564 nan 8.270 nan 0.000 0.451 94 Y N 2.079 122.428 120.300 0.082 0.000 2.224 94 Y HA -0.261 4.287 4.550 -0.004 0.000 0.289 94 Y C 2.268 178.215 175.900 0.078 0.000 1.146 94 Y CA 1.617 59.787 58.100 0.117 0.000 1.182 94 Y CB -0.065 38.497 38.460 0.170 0.000 0.983 94 Y HN -0.210 nan 8.280 nan 0.000 0.524 95 K N 0.585 120.999 120.400 0.023 0.000 2.097 95 K HA -0.098 4.219 4.320 -0.004 0.000 0.205 95 K C 1.935 178.491 176.600 -0.073 0.000 1.050 95 K CA 1.732 57.988 56.287 -0.052 0.000 0.938 95 K CB -0.718 31.797 32.500 0.024 0.000 0.718 95 K HN 0.474 nan 8.250 nan 0.000 0.442 96 L N 0.385 121.588 121.223 -0.034 0.000 2.083 96 L HA -0.171 4.167 4.340 -0.004 0.000 0.209 96 L C 2.213 179.050 176.870 -0.055 0.000 1.083 96 L CA 1.592 56.416 54.840 -0.028 0.000 0.752 96 L CB -0.423 41.632 42.059 -0.006 0.000 0.899 96 L HN 0.293 nan 8.230 nan 0.000 0.433 97 E N -0.384 119.758 120.200 -0.096 0.000 2.106 97 E HA -0.156 4.191 4.350 -0.004 0.000 0.192 97 E C 2.298 178.799 176.600 -0.166 0.000 0.984 97 E CA 1.035 57.363 56.400 -0.121 0.000 0.806 97 E CB -0.018 29.611 29.700 -0.118 0.000 0.750 97 E HN 0.251 nan 8.360 nan 0.000 0.458 98 V N 2.050 121.795 119.914 -0.281 0.000 2.343 98 V HA -0.240 3.877 4.120 -0.004 0.000 0.247 98 V C 1.659 177.731 176.094 -0.036 0.000 1.051 98 V CA 1.858 64.042 62.300 -0.194 0.000 1.036 98 V CB -0.417 31.258 31.823 -0.247 0.000 0.654 98 V HN 0.203 nan 8.190 nan 0.000 0.451 99 D N -0.089 120.294 120.400 -0.029 0.000 2.097 99 D HA -0.152 4.485 4.640 -0.004 0.000 0.195 99 D C 1.996 178.331 176.300 0.059 0.000 0.989 99 D CA 1.205 55.219 54.000 0.024 0.000 0.827 99 D CB -0.346 40.458 40.800 0.007 0.000 0.966 99 D HN 0.346 nan 8.370 nan 0.000 0.456 100 L N 0.965 122.206 121.223 0.031 0.000 1.989 100 L HA -0.189 4.148 4.340 -0.004 0.000 0.211 100 L C 2.020 178.946 176.870 0.095 0.000 1.071 100 L CA 1.504 56.384 54.840 0.066 0.000 0.749 100 L CB -0.489 41.578 42.059 0.015 0.000 0.890 100 L HN -0.052 nan 8.230 nan 0.000 0.431 101 I N -0.357 120.227 120.570 0.024 0.000 2.286 101 I HA -0.240 3.928 4.170 -0.004 0.000 0.248 101 I C 2.710 178.799 176.117 -0.045 0.000 1.115 101 I CA 1.296 62.593 61.300 -0.005 0.000 1.392 101 I CB -1.464 36.507 38.000 -0.049 0.000 1.065 101 I HN 0.358 nan 8.210 nan 0.000 0.418 102 R N -0.673 119.839 120.500 0.020 0.000 2.075 102 R HA -0.168 4.169 4.340 -0.004 0.000 0.232 102 R C 2.402 178.783 176.300 0.134 0.000 1.126 102 R CA 1.095 57.233 56.100 0.064 0.000 0.963 102 R CB -0.501 29.909 30.300 0.183 0.000 0.858 102 R HN 0.508 nan 8.270 nan 0.000 0.435 103 H N -0.299 118.813 119.070 0.070 0.000 2.357 103 H HA -0.156 4.398 4.556 -0.004 0.000 0.301 103 H C 1.934 177.309 175.328 0.077 0.000 1.082 103 H CA 1.664 57.755 56.048 0.072 0.000 1.342 103 H CB -0.013 29.790 29.762 0.068 0.000 1.389 103 H HN 0.138 nan 8.280 nan 0.000 0.511 104 F N 1.027 120.916 119.950 -0.102 0.000 2.126 104 F HA -0.287 4.237 4.527 -0.005 0.000 0.299 104 F C 2.423 178.119 175.800 -0.174 0.000 1.096 104 F CA 1.774 59.685 58.000 -0.148 0.000 1.255 104 F CB -0.905 38.047 39.000 -0.080 0.000 0.997 104 F HN 0.178 nan 8.300 nan 0.000 0.479 105 Y N 1.559 121.691 120.300 -0.281 0.000 2.145 105 Y HA -0.232 4.316 4.550 -0.004 0.000 0.286 105 Y C 2.208 177.949 175.900 -0.265 0.000 1.145 105 Y CA 2.193 60.047 58.100 -0.410 0.000 1.148 105 Y CB -0.920 37.152 38.460 -0.647 0.000 0.981 105 Y HN 0.044 nan 8.280 nan 0.000 0.507 106 N N 0.347 118.875 118.700 -0.286 0.000 2.443 106 N HA -0.114 4.624 4.740 -0.004 0.000 0.184 106 N C 1.467 176.849 175.510 -0.213 0.000 1.037 106 N CA 1.372 54.304 53.050 -0.197 0.000 0.896 106 N CB -0.181 38.308 38.487 0.002 0.000 0.959 106 N HN 0.464 nan 8.380 nan 0.000 0.442 107 L N -0.563 120.447 121.223 -0.355 0.000 2.556 107 L HA 0.110 4.447 4.340 -0.004 0.000 0.226 107 L C 1.611 178.273 176.870 -0.347 0.000 1.089 107 L CA 0.809 55.450 54.840 -0.332 0.000 0.864 107 L CB 0.200 42.034 42.059 -0.374 0.000 1.067 107 L HN 0.206 nan 8.230 nan 0.000 0.477 108 T N -7.162 107.121 114.554 -0.451 0.000 2.992 108 T HA 0.060 4.408 4.350 -0.004 0.000 0.255 108 T C 0.491 175.069 174.700 -0.204 0.000 0.938 108 T CA -0.145 61.717 62.100 -0.397 0.000 0.895 108 T CB 0.084 68.568 68.868 -0.640 0.000 1.221 108 T HN 0.132 nan 8.240 nan 0.000 0.512 109 H N 1.397 120.094 119.070 -0.622 0.000 2.791 109 H HA -0.100 4.453 4.556 -0.004 0.000 0.302 109 H C -0.104 175.179 175.328 -0.077 0.000 1.198 109 H CA 0.210 55.926 56.048 -0.553 0.000 1.145 109 H CB -2.414 27.172 29.762 -0.293 0.000 1.385 109 H HN 0.437 nan 8.280 nan 0.000 0.409 110 S N 0.457 116.132 115.700 -0.042 0.000 2.576 110 S HA 0.202 4.670 4.470 -0.004 0.000 0.276 110 S C 0.770 175.470 174.600 0.167 0.000 1.339 110 S CA -0.670 57.546 58.200 0.026 0.000 1.039 110 S CB 0.936 64.228 63.200 0.154 0.000 0.902 110 S HN 0.272 nan 8.310 nan 0.000 0.516 111 K N 2.291 122.731 120.400 0.067 0.000 2.349 111 K HA 0.409 4.727 4.320 -0.004 0.000 0.289 111 K C -0.643 176.056 176.600 0.165 0.000 1.064 111 K CA 0.322 56.690 56.287 0.135 0.000 0.947 111 K CB 0.142 32.676 32.500 0.056 0.000 1.007 111 K HN 0.438 nan 8.250 nan 0.000 0.478 112 I N 3.748 124.462 120.570 0.240 0.000 2.769 112 I HA 0.479 4.647 4.170 -0.004 0.000 0.298 112 I C -0.365 175.919 176.117 0.279 0.000 1.128 112 I CA -0.863 60.585 61.300 0.248 0.000 1.031 112 I CB 1.775 39.927 38.000 0.255 0.000 1.235 112 I HN 0.440 nan 8.210 nan 0.000 0.423 116 H N 3.787 122.737 119.070 -0.199 0.000 2.467 116 H HA 0.290 4.843 4.556 -0.004 0.000 0.326 116 H C 0.641 175.885 175.328 -0.140 0.000 1.094 116 H CA 0.072 55.909 56.048 -0.351 0.000 1.253 116 H CB 1.725 30.959 29.762 -0.879 0.000 1.439 116 H HN 0.583 nan 8.280 nan 0.000 0.479 117 Q N 2.702 122.347 119.800 -0.258 0.000 2.173 117 Q HA -0.191 4.147 4.340 -0.004 0.000 0.208 117 Q C 0.821 176.886 176.000 0.108 0.000 0.989 117 Q CA 1.619 57.392 55.803 -0.050 0.000 0.872 117 Q CB 0.223 28.880 28.738 -0.136 0.000 0.909 117 Q HN 0.519 nan 8.270 nan 0.000 0.420 118 K N 1.130 121.712 120.400 0.302 0.000 2.458 118 K HA 0.031 4.348 4.320 -0.004 0.000 0.194 118 K C -0.276 176.371 176.600 0.078 0.000 1.024 118 K CA 0.032 56.428 56.287 0.182 0.000 1.108 118 K CB -0.059 32.532 32.500 0.153 0.000 0.846 118 K HN 0.243 nan 8.250 nan 0.000 0.518 119 D N 3.072 123.515 120.400 0.072 0.000 2.502 119 D HA -0.046 4.591 4.640 -0.004 0.000 0.249 119 D C -1.346 174.955 176.300 0.002 0.000 1.188 119 D CA -1.289 52.704 54.000 -0.012 0.000 0.890 119 D CB 1.218 42.006 40.800 -0.020 0.000 1.140 119 D HN -0.012 nan 8.370 nan 0.000 0.505 120 P HA -0.104 nan 4.420 nan 0.000 0.221 120 P C 1.262 178.550 177.300 -0.019 0.000 1.145 120 P CA 0.772 63.868 63.100 -0.007 0.000 0.795 120 P CB 0.137 31.825 31.700 -0.020 0.000 0.775 121 G N 0.127 108.897 108.800 -0.049 0.000 2.443 121 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.219 121 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.219 121 G C 1.618 176.435 174.900 -0.138 0.000 1.131 121 G CA 0.225 45.267 45.100 -0.096 0.000 0.775 121 G HN 0.241 nan 8.290 nan 0.000 0.547 122 L N 0.360 121.541 121.223 -0.070 0.000 2.044 122 L HA 0.060 4.398 4.340 -0.004 0.000 0.205 122 L C 3.363 180.323 176.870 0.150 0.000 1.075 122 L CA 0.902 55.721 54.840 -0.036 0.000 0.747 122 L CB -0.303 41.853 42.059 0.162 0.000 0.903 122 L HN 0.284 nan 8.230 nan 0.000 0.435 123 A N -0.067 122.870 122.820 0.196 0.000 1.972 123 A HA -0.266 4.052 4.320 -0.004 0.000 0.219 123 A C 2.344 180.031 177.584 0.173 0.000 1.169 123 A CA 1.939 54.126 52.037 0.250 0.000 0.635 123 A CB -0.431 18.652 19.000 0.138 0.000 0.810 123 A HN 0.330 nan 8.150 nan 0.000 0.446 124 K N -0.335 120.096 120.400 0.052 0.000 2.057 124 K HA -0.071 4.246 4.320 -0.004 0.000 0.207 124 K C 2.143 178.731 176.600 -0.020 0.000 1.049 124 K CA 1.193 57.484 56.287 0.007 0.000 0.931 124 K CB -0.316 32.157 32.500 -0.045 0.000 0.714 124 K HN 0.367 nan 8.250 nan 0.000 0.440 125 A N 0.415 123.146 122.820 -0.149 0.000 1.898 125 A HA -0.095 4.223 4.320 -0.004 0.000 0.216 125 A C 1.886 179.454 177.584 -0.027 0.000 1.181 125 A CA 1.129 52.990 52.037 -0.294 0.000 0.620 125 A CB -0.687 17.755 19.000 -0.930 0.000 0.819 125 A HN 0.312 nan 8.150 nan 0.000 0.442 126 F N 0.153 120.238 119.950 0.225 0.000 2.075 126 F HA -0.102 4.422 4.527 -0.004 0.000 0.297 126 F C 2.289 178.233 175.800 0.240 0.000 1.113 126 F CA 1.858 60.073 58.000 0.358 0.000 1.218 126 F CB -0.426 38.789 39.000 0.359 0.000 0.984 126 F HN 0.168 nan 8.300 nan 0.000 0.472 127 K N 0.514 121.120 120.400 0.343 0.000 2.020 127 K HA -0.248 4.069 4.320 -0.004 0.000 0.212 127 K C 1.988 178.682 176.600 0.157 0.000 1.050 127 K CA 2.054 58.464 56.287 0.204 0.000 0.929 127 K CB -0.294 32.286 32.500 0.133 0.000 0.714 127 K HN 0.273 nan 8.250 nan 0.000 0.443 128 E N -0.065 120.208 120.200 0.122 0.000 2.204 128 E HA -0.147 4.200 4.350 -0.004 0.000 0.195 128 E C 1.608 178.274 176.600 0.110 0.000 0.990 128 E CA 1.354 57.806 56.400 0.086 0.000 0.821 128 E CB 0.137 29.860 29.700 0.038 0.000 0.750 128 E HN 0.367 nan 8.360 nan 0.000 0.477 129 V N -3.638 116.378 119.914 0.170 0.000 3.649 129 V HA 0.366 4.483 4.120 -0.004 0.000 0.275 129 V C 1.205 177.416 176.094 0.195 0.000 1.281 129 V CA 0.507 62.915 62.300 0.181 0.000 1.143 129 V CB -0.017 31.942 31.823 0.228 0.000 0.892 129 V HN 0.244 nan 8.190 nan 0.000 0.441 130 G N -0.114 108.802 108.800 0.193 0.000 2.143 130 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.249 130 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.249 130 G C -0.180 174.832 174.900 0.187 0.000 0.981 130 G CA 0.429 45.623 45.100 0.156 0.000 0.665 130 G HN 0.860 nan 8.290 nan 0.000 0.528 131 Y N 2.211 122.621 120.300 0.183 0.000 2.594 131 Y HA 0.472 5.019 4.550 -0.004 0.000 0.342 131 Y C 1.654 177.649 175.900 0.159 0.000 1.010 131 Y CA 0.356 58.571 58.100 0.192 0.000 1.270 131 Y CB 0.837 39.492 38.460 0.325 0.000 1.125 131 Y HN 0.256 nan 8.280 nan 0.000 0.513 132 T N -1.213 113.230 114.554 -0.185 0.000 3.069 132 T HA 0.059 4.406 4.350 -0.004 0.000 0.252 132 T C 0.933 175.481 174.700 -0.254 0.000 1.053 132 T CA 0.388 62.409 62.100 -0.131 0.000 0.964 132 T CB 0.014 68.841 68.868 -0.068 0.000 1.005 132 T HN 0.468 nan 8.240 nan 0.000 0.532 133 D N 1.557 121.642 120.400 -0.525 0.000 2.190 133 D HA -0.026 4.612 4.640 -0.004 0.000 0.200 133 D C 1.565 177.736 176.300 -0.215 0.000 0.992 133 D CA 0.791 54.559 54.000 -0.388 0.000 0.854 133 D CB -0.188 40.305 40.800 -0.511 0.000 0.936 133 D HN 0.443 nan 8.370 nan 0.000 0.462 134 I N 0.023 120.481 120.570 -0.187 0.000 3.419 134 I HA 0.021 4.188 4.170 -0.004 0.000 0.286 134 I C -0.114 175.914 176.117 -0.150 0.000 1.268 134 I CA 0.174 61.371 61.300 -0.171 0.000 1.414 134 I CB 0.304 38.071 38.000 -0.388 0.000 1.074 134 I HN -0.120 nan 8.210 nan 0.000 0.457 135 L N 1.492 122.651 121.223 -0.106 0.000 2.334 135 L HA 0.234 4.572 4.340 -0.004 0.000 0.277 135 L C 0.143 176.985 176.870 -0.046 0.000 1.075 135 L CA -0.935 53.875 54.840 -0.050 0.000 0.804 135 L CB 0.679 42.736 42.059 -0.003 0.000 1.174 135 L HN 0.127 nan 8.230 nan 0.000 0.438 136 D N 0.803 121.185 120.400 -0.030 0.000 2.376 136 D HA 0.000 4.638 4.640 -0.004 0.000 0.281 136 D C 0.978 177.266 176.300 -0.021 0.000 1.215 136 D CA -0.209 53.774 54.000 -0.028 0.000 1.062 136 D CB 0.192 40.979 40.800 -0.021 0.000 1.124 136 D HN 0.660 nan 8.370 nan 0.000 0.550 137 E N -0.359 119.831 120.200 -0.018 0.000 2.038 137 E HA -0.230 4.117 4.350 -0.004 0.000 0.195 137 E C 1.068 177.663 176.600 -0.008 0.000 1.000 137 E CA 1.169 57.560 56.400 -0.014 0.000 0.803 137 E CB -0.663 29.030 29.700 -0.013 0.000 0.750 137 E HN 0.387 nan 8.360 nan 0.000 0.448 138 N N 1.521 120.219 118.700 -0.004 0.000 2.434 138 N HA 0.108 4.845 4.740 -0.004 0.000 0.196 138 N C 0.764 176.279 175.510 0.007 0.000 1.183 138 N CA 0.841 53.892 53.050 0.001 0.000 0.849 138 N CB 0.731 39.218 38.487 0.001 0.000 0.992 138 N HN 0.360 nan 8.380 nan 0.000 0.460 142 R N 2.211 122.688 120.500 -0.038 0.000 2.590 142 R HA 0.260 4.597 4.340 -0.004 0.000 0.274 142 R C 0.399 176.674 176.300 -0.042 0.000 1.061 142 R CA 0.203 56.279 56.100 -0.040 0.000 1.081 142 R CB 1.182 31.448 30.300 -0.056 0.000 0.984 142 R HN 0.652 nan 8.270 nan 0.000 0.448 143 S N 0.722 116.400 115.700 -0.036 0.000 2.593 143 S HA 0.529 4.996 4.470 -0.004 0.000 0.269 143 S C -0.127 174.425 174.600 -0.080 0.000 1.334 143 S CA 0.518 58.691 58.200 -0.045 0.000 1.015 143 S CB 0.919 64.102 63.200 -0.028 0.000 0.912 143 S HN 0.833 nan 8.310 nan 0.000 0.541 144 G N 2.244 110.975 108.800 -0.115 0.000 2.435 144 G HA2 -0.000 3.957 3.960 -0.004 0.000 0.603 144 G HA3 -0.000 3.957 3.960 -0.004 0.000 0.603 144 G C -0.009 174.769 174.900 -0.204 0.000 1.496 144 G CA -0.065 44.925 45.100 -0.182 0.000 0.896 144 G HN 0.688 nan 8.290 nan 0.000 0.657 145 K N 0.280 120.489 120.400 -0.318 0.000 2.057 145 K HA -0.043 4.274 4.320 -0.004 0.000 0.206 145 K C 2.550 179.048 176.600 -0.170 0.000 1.050 145 K CA 2.188 58.328 56.287 -0.246 0.000 0.935 145 K CB -0.579 31.719 32.500 -0.337 0.000 0.715 145 K HN 0.767 nan 8.250 nan 0.000 0.439 146 G N 1.038 109.740 108.800 -0.163 0.000 2.440 146 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.218 146 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.218 146 G C 1.170 175.995 174.900 -0.125 0.000 1.154 146 G CA 0.994 46.017 45.100 -0.128 0.000 0.767 146 G HN 0.381 nan 8.290 nan 0.000 0.552 147 E N 0.434 120.572 120.200 -0.104 0.000 2.110 147 E HA 0.111 4.458 4.350 -0.004 0.000 0.193 147 E C 2.056 178.617 176.600 -0.065 0.000 0.988 147 E CA 0.546 56.894 56.400 -0.086 0.000 0.804 147 E CB -0.418 29.231 29.700 -0.085 0.000 0.745 147 E HN 0.372 nan 8.360 nan 0.000 0.458 151 V N 0.778 120.741 119.914 0.082 0.000 2.295 151 V HA -0.117 4.001 4.120 -0.004 0.000 0.246 151 V C 2.452 178.624 176.094 0.129 0.000 1.049 151 V CA 2.360 64.788 62.300 0.213 0.000 1.024 151 V CB -1.224 30.746 31.823 0.246 0.000 0.648 151 V HN 0.556 nan 8.190 nan 0.000 0.447 152 G N -0.369 108.486 108.800 0.091 0.000 2.442 152 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.219 152 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.219 152 G C 1.582 176.486 174.900 0.006 0.000 1.141 152 G CA 1.148 46.288 45.100 0.067 0.000 0.763 152 G HN 0.424 nan 8.290 nan 0.000 0.554 153 L N 0.305 121.519 121.223 -0.015 0.000 2.017 153 L HA 0.087 4.424 4.340 -0.004 0.000 0.208 153 L C 2.740 179.539 176.870 -0.118 0.000 1.073 153 L CA 1.375 56.179 54.840 -0.061 0.000 0.745 153 L CB -0.388 41.635 42.059 -0.060 0.000 0.894 153 L HN 0.214 nan 8.230 nan 0.000 0.432 154 L N -1.539 119.559 121.223 -0.209 0.000 2.093 154 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 154 L C 2.434 179.189 176.870 -0.193 0.000 1.085 154 L CA 0.975 55.562 54.840 -0.422 0.000 0.755 154 L CB -0.473 40.923 42.059 -1.106 0.000 0.904 154 L HN 0.285 nan 8.230 nan 0.000 0.435 155 L N -0.505 120.718 121.223 0.001 0.000 2.046 155 L HA -0.190 4.147 4.340 -0.004 0.000 0.208 155 L C 2.882 179.774 176.870 0.036 0.000 1.077 155 L CA 1.156 56.069 54.840 0.121 0.000 0.747 155 L CB -0.728 41.417 42.059 0.143 0.000 0.896 155 L HN 0.239 nan 8.230 nan 0.000 0.432 156 A N -0.025 122.785 122.820 -0.017 0.000 1.902 156 A HA -0.258 4.059 4.320 -0.004 0.000 0.217 156 A C 2.402 179.958 177.584 -0.047 0.000 1.181 156 A CA 1.973 53.986 52.037 -0.041 0.000 0.623 156 A CB -0.429 18.520 19.000 -0.084 0.000 0.818 156 A HN 0.323 nan 8.150 nan 0.000 0.443 157 K N -0.408 119.952 120.400 -0.066 0.000 2.057 157 K HA -0.041 4.277 4.320 -0.004 0.000 0.206 157 K C 2.165 178.743 176.600 -0.036 0.000 1.050 157 K CA 1.067 57.313 56.287 -0.069 0.000 0.935 157 K CB -0.321 32.119 32.500 -0.100 0.000 0.715 157 K HN 0.361 nan 8.250 nan 0.000 0.439 158 A N 1.737 124.554 122.820 -0.005 0.000 1.940 158 A HA -0.149 4.169 4.320 -0.004 0.000 0.219 158 A C 1.959 179.559 177.584 0.027 0.000 1.176 158 A CA 1.753 53.816 52.037 0.044 0.000 0.631 158 A CB -0.749 18.329 19.000 0.131 0.000 0.814 158 A HN 0.587 nan 8.150 nan 0.000 0.446 159 I N -4.419 116.161 120.570 0.017 0.000 3.812 159 I HA 0.480 4.647 4.170 -0.004 0.000 0.320 159 I C 1.109 177.222 176.117 -0.006 0.000 1.276 159 I CA 0.546 61.852 61.300 0.010 0.000 1.164 159 I CB -0.328 37.682 38.000 0.016 0.000 1.009 159 I HN 0.349 nan 8.210 nan 0.000 0.431 160 G N 1.483 110.271 108.800 -0.020 0.000 2.143 160 G HA2 -0.226 3.731 3.960 -0.004 0.000 0.248 160 G HA3 -0.226 3.731 3.960 -0.004 0.000 0.248 160 G C 0.414 175.281 174.900 -0.055 0.000 0.991 160 G CA -0.018 45.061 45.100 -0.036 0.000 0.689 160 G HN 0.961 nan 8.290 nan 0.000 0.522 161 A N -0.287 122.497 122.820 -0.058 0.000 2.511 161 A HA 0.597 4.914 4.320 -0.004 0.000 0.242 161 A C 1.120 178.615 177.584 -0.150 0.000 1.069 161 A CA 1.216 53.209 52.037 -0.074 0.000 0.763 161 A CB 0.403 19.365 19.000 -0.063 0.000 1.001 161 A HN 0.674 nan 8.150 nan 0.000 0.498 162 E N 0.758 120.828 120.200 -0.218 0.000 2.276 162 E HA 0.079 4.427 4.350 -0.004 0.000 0.193 162 E C -0.855 175.279 176.600 -0.777 0.000 0.983 162 E CA 0.490 56.594 56.400 -0.495 0.000 0.861 162 E CB 0.142 29.485 29.700 -0.595 0.000 0.817 162 E HN 0.752 nan 8.360 nan 0.000 0.485 163 Y N -0.533 119.616 120.300 -0.253 0.000 2.545 163 Y HA 0.433 4.981 4.550 -0.003 0.000 0.348 163 Y C -0.570 175.205 175.900 -0.209 0.000 1.002 163 Y CA -1.335 56.561 58.100 -0.341 0.000 1.039 163 Y CB 2.089 40.239 38.460 -0.518 0.000 1.271 163 Y HN -0.211 nan 8.280 nan 0.000 0.467 164 V N -0.742 119.148 119.914 -0.040 0.000 2.709 164 V HA 1.044 5.162 4.120 -0.004 0.000 0.308 164 V C -0.416 175.509 176.094 -0.280 0.000 1.062 164 V CA -0.807 61.378 62.300 -0.191 0.000 0.901 164 V CB 1.476 33.112 31.823 -0.311 0.000 1.003 164 V HN 0.992 nan 8.190 nan 0.000 0.425 165 G N 2.733 111.311 108.800 -0.371 0.000 2.590 165 G HA2 0.732 4.690 3.960 -0.004 0.000 0.310 165 G HA3 0.732 4.690 3.960 -0.004 0.000 0.310 165 G C -1.499 173.126 174.900 -0.458 0.000 1.347 165 G CA -0.612 44.226 45.100 -0.436 0.000 0.963 165 G HN 0.539 nan 8.290 nan 0.000 0.494 166 F N 0.972 120.799 119.950 -0.204 0.000 2.422 166 F HA 0.668 5.192 4.527 -0.005 0.000 0.333 166 F C 0.291 176.174 175.800 0.139 0.000 1.095 166 F CA -0.705 57.256 58.000 -0.066 0.000 1.038 166 F CB 2.527 41.403 39.000 -0.206 0.000 1.156 166 F HN 0.208 nan 8.300 nan 0.000 0.483 167 V N 2.182 122.294 119.914 0.330 0.000 2.733 167 V HA 0.260 4.378 4.120 -0.004 0.000 0.306 167 V C -0.991 175.257 176.094 0.257 0.000 1.084 167 V CA -1.055 61.440 62.300 0.324 0.000 0.905 167 V CB 2.093 34.094 31.823 0.297 0.000 1.010 167 V HN 0.565 nan 8.190 nan 0.000 0.424 168 D N 2.647 123.199 120.400 0.253 0.000 2.302 168 D HA 0.439 5.077 4.640 -0.004 0.000 0.248 168 D C 0.828 177.217 176.300 0.148 0.000 1.094 168 D CA 0.124 54.246 54.000 0.202 0.000 0.897 168 D CB 2.128 43.063 40.800 0.226 0.000 1.200 168 D HN 0.665 nan 8.370 nan 0.000 0.429 169 A N 2.020 124.895 122.820 0.092 0.000 2.208 169 A HA -0.078 4.239 4.320 -0.004 0.000 0.209 169 A C 0.852 178.420 177.584 -0.028 0.000 1.161 169 A CA 0.394 52.448 52.037 0.028 0.000 0.782 169 A CB -0.036 18.969 19.000 0.009 0.000 0.816 169 A HN 0.530 nan 8.150 nan 0.000 0.477 170 D N -0.486 119.898 120.400 -0.026 0.000 2.894 170 D HA 0.060 4.698 4.640 -0.004 0.000 0.248 170 D C -0.344 175.838 176.300 -0.197 0.000 1.291 170 D CA -0.432 53.477 54.000 -0.150 0.000 0.840 170 D CB -1.062 39.641 40.800 -0.162 0.000 1.044 170 D HN 0.335 nan 8.370 nan 0.000 0.484 171 N N -0.013 118.632 118.700 -0.092 0.000 2.472 171 N HA 0.079 4.817 4.740 -0.004 0.000 0.277 171 N C -0.123 175.338 175.510 -0.082 0.000 1.081 171 N CA -0.501 52.529 53.050 -0.034 0.000 0.973 171 N CB 0.663 39.204 38.487 0.089 0.000 1.105 171 N HN -0.041 nan 8.380 nan 0.000 0.470 172 Y N 2.527 122.835 120.300 0.012 0.000 2.546 172 Y HA 0.230 4.778 4.550 -0.003 0.000 0.287 172 Y C 0.064 176.033 175.900 0.114 0.000 1.158 172 Y CA 0.345 58.478 58.100 0.055 0.000 1.307 172 Y CB 0.236 38.721 38.460 0.042 0.000 1.036 172 Y HN 0.465 nan 8.280 nan 0.000 0.532 173 I N 0.986 121.688 120.570 0.221 0.000 2.502 173 I HA 0.195 4.363 4.170 -0.004 0.000 0.276 173 I C -1.930 174.205 176.117 0.031 0.000 1.057 173 I CA -1.861 59.518 61.300 0.132 0.000 1.163 173 I CB 1.639 39.711 38.000 0.120 0.000 1.288 173 I HN -0.133 nan 8.210 nan 0.000 0.479 174 P HA -0.195 nan 4.420 nan 0.000 0.216 174 P C 1.764 179.030 177.300 -0.057 0.000 1.154 174 P CA 1.451 64.548 63.100 -0.005 0.000 0.865 174 P CB 0.278 31.993 31.700 0.025 0.000 0.789 175 G N -0.106 108.667 108.800 -0.045 0.000 2.440 175 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.218 175 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.218 175 G C 1.661 176.457 174.900 -0.173 0.000 1.154 175 G CA 1.052 46.108 45.100 -0.073 0.000 0.767 175 G HN 0.350 nan 8.290 nan 0.000 0.552 176 A N 0.070 122.754 122.820 -0.228 0.000 1.908 176 A HA 0.025 4.342 4.320 -0.004 0.000 0.218 176 A C 2.622 179.551 177.584 -1.092 0.000 1.181 176 A CA 1.920 53.658 52.037 -0.499 0.000 0.627 176 A CB -0.705 18.094 19.000 -0.335 0.000 0.818 176 A HN 0.284 nan 8.150 nan 0.000 0.445 177 V N 1.251 120.733 119.914 -0.719 0.000 2.343 177 V HA -0.285 3.833 4.120 -0.004 0.000 0.247 177 V C 2.540 178.445 176.094 -0.314 0.000 1.051 177 V CA 2.180 64.165 62.300 -0.525 0.000 1.036 177 V CB -0.938 30.801 31.823 -0.140 0.000 0.654 177 V HN 0.780 nan 8.190 nan 0.000 0.451 178 N N 0.014 118.587 118.700 -0.212 0.000 2.120 178 N HA -0.243 4.494 4.740 -0.004 0.000 0.188 178 N C 2.018 177.445 175.510 -0.139 0.000 1.024 178 N CA 1.857 54.840 53.050 -0.111 0.000 0.852 178 N CB -0.017 38.437 38.487 -0.056 0.000 1.003 178 N HN 0.662 nan 8.380 nan 0.000 0.424 179 E N -0.639 119.441 120.200 -0.200 0.000 2.072 179 E HA -0.190 4.158 4.350 -0.004 0.000 0.191 179 E C 1.596 178.136 176.600 -0.100 0.000 0.985 179 E CA 0.907 57.228 56.400 -0.132 0.000 0.801 179 E CB -0.084 29.561 29.700 -0.091 0.000 0.750 179 E HN 0.396 nan 8.360 nan 0.000 0.452 180 Y N 0.398 120.584 120.300 -0.189 0.000 2.128 180 Y HA -0.217 4.330 4.550 -0.004 0.000 0.284 180 Y C 2.509 177.912 175.900 -0.828 0.000 1.154 180 Y CA 0.703 58.529 58.100 -0.455 0.000 1.149 180 Y CB -1.193 37.064 38.460 -0.339 0.000 0.976 180 Y HN -0.041 nan 8.280 nan 0.000 0.505 181 V N 0.147 119.880 119.914 -0.302 0.000 2.343 181 V HA -0.287 3.830 4.120 -0.004 0.000 0.247 181 V C 2.221 178.222 176.094 -0.155 0.000 1.051 181 V CA 2.019 64.203 62.300 -0.193 0.000 1.036 181 V CB -0.596 31.224 31.823 -0.004 0.000 0.654 181 V HN 0.343 nan 8.190 nan 0.000 0.451 182 K N -0.252 120.053 120.400 -0.159 0.000 2.097 182 K HA -0.160 4.157 4.320 -0.004 0.000 0.205 182 K C 1.894 178.403 176.600 -0.152 0.000 1.050 182 K CA 1.546 57.738 56.287 -0.158 0.000 0.938 182 K CB -0.270 32.134 32.500 -0.159 0.000 0.718 182 K HN 0.443 nan 8.250 nan 0.000 0.442 183 D N 0.053 120.351 120.400 -0.170 0.000 2.144 183 D HA -0.156 4.482 4.640 -0.004 0.000 0.199 183 D C 1.817 178.043 176.300 -0.122 0.000 0.984 183 D CA 1.199 55.115 54.000 -0.141 0.000 0.834 183 D CB -0.232 40.504 40.800 -0.107 0.000 0.955 183 D HN 0.169 nan 8.370 nan 0.000 0.465 184 Y N 1.387 121.608 120.300 -0.131 0.000 2.128 184 Y HA -0.096 4.453 4.550 -0.002 0.000 0.284 184 Y C 2.563 178.248 175.900 -0.358 0.000 1.154 184 Y CA 0.393 58.328 58.100 -0.275 0.000 1.149 184 Y CB -1.265 37.143 38.460 -0.087 0.000 0.976 184 Y HN -0.073 nan 8.280 nan 0.000 0.505 185 A N 0.197 123.021 122.820 0.008 0.000 1.908 185 A HA -0.139 4.178 4.320 -0.004 0.000 0.218 185 A C 2.553 180.050 177.584 -0.146 0.000 1.181 185 A CA 2.139 54.153 52.037 -0.040 0.000 0.627 185 A CB -1.260 17.687 19.000 -0.088 0.000 0.818 185 A HN 0.404 nan 8.150 nan 0.000 0.445 186 A N -0.461 122.251 122.820 -0.179 0.000 1.883 186 A HA 0.056 4.373 4.320 -0.004 0.000 0.217 186 A C 2.459 179.839 177.584 -0.341 0.000 1.186 186 A CA 2.146 54.056 52.037 -0.211 0.000 0.624 186 A CB -1.502 17.395 19.000 -0.172 0.000 0.822 186 A HN 0.783 nan 8.150 nan 0.000 0.444 187 G N -1.206 107.322 108.800 -0.453 0.000 2.421 187 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.216 187 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.216 187 G C 1.315 175.729 174.900 -0.811 0.000 1.171 187 G CA 1.157 45.780 45.100 -0.794 0.000 0.775 187 G HN 0.402 nan 8.290 nan 0.000 0.543 188 F N 0.907 120.641 119.950 -0.361 0.000 2.171 188 F HA 0.180 4.705 4.527 -0.003 0.000 0.300 188 F C 1.861 177.507 175.800 -0.257 0.000 1.090 188 F CA -0.109 57.725 58.000 -0.276 0.000 1.293 188 F CB -0.816 37.963 39.000 -0.369 0.000 1.013 188 F HN -0.019 nan 8.300 nan 0.000 0.486 192 E N 1.007 121.328 120.200 0.201 0.000 2.421 192 E HA 0.340 4.687 4.350 -0.004 0.000 0.209 192 E C 0.561 177.233 176.600 0.120 0.000 0.871 192 E CA 0.674 57.155 56.400 0.136 0.000 1.064 192 E CB 0.857 30.633 29.700 0.126 0.000 1.075 192 E HN 0.677 nan 8.360 nan 0.000 0.513 193 S N 0.151 115.940 115.700 0.149 0.000 2.610 193 S HA 0.139 4.607 4.470 -0.004 0.000 0.273 193 S C 0.650 175.276 174.600 0.043 0.000 1.274 193 S CA -0.302 57.966 58.200 0.113 0.000 1.023 193 S CB 0.830 64.121 63.200 0.152 0.000 0.962 193 S HN 0.208 nan 8.310 nan 0.000 0.523 194 E N 1.804 121.938 120.200 -0.110 0.000 2.482 194 E HA -0.026 4.322 4.350 -0.004 0.000 0.196 194 E C -0.752 175.548 176.600 -0.500 0.000 1.047 194 E CA 0.572 56.775 56.400 -0.327 0.000 0.869 194 E CB 0.093 29.503 29.700 -0.484 0.000 0.836 194 E HN 0.645 nan 8.360 nan 0.000 0.520 195 Y N 0.479 120.776 120.300 -0.006 0.000 2.854 195 Y HA 0.282 4.829 4.550 -0.004 0.000 0.330 195 Y C 0.220 176.141 175.900 0.036 0.000 1.037 195 Y CA -0.338 57.737 58.100 -0.042 0.000 1.263 195 Y CB 1.088 39.452 38.460 -0.161 0.000 1.120 195 Y HN -0.236 nan 8.280 nan 0.000 0.532 199 R N 4.346 124.891 120.500 0.073 0.000 2.562 199 R HA 0.819 5.156 4.340 -0.004 0.000 0.298 199 R C -1.090 175.201 176.300 -0.015 0.000 0.961 199 R CA -0.732 55.399 56.100 0.051 0.000 0.881 199 R CB 2.321 32.614 30.300 -0.012 0.000 1.159 199 R HN 0.564 nan 8.270 nan 0.000 0.450 200 L N 2.610 123.776 121.223 -0.095 0.000 2.325 200 L HA 0.468 4.806 4.340 -0.004 0.000 0.279 200 L C 0.177 176.656 176.870 -0.651 0.000 1.054 200 L CA -0.644 54.018 54.840 -0.297 0.000 0.804 200 L CB 1.125 42.983 42.059 -0.336 0.000 1.200 200 L HN 0.560 nan 8.230 nan 0.000 0.436 201 H N 1.510 120.148 119.070 -0.721 0.000 2.747 201 H HA 0.440 4.994 4.556 -0.004 0.000 0.371 201 H C -1.647 173.284 175.328 -0.662 0.000 1.161 201 H CA -0.643 54.901 56.048 -0.838 0.000 1.167 201 H CB 2.197 31.740 29.762 -0.365 0.000 1.732 201 H HN 0.598 nan 8.280 nan 0.000 0.544 221 V N 0.717 120.703 119.914 0.120 0.000 2.287 221 V HA -0.247 3.871 4.120 -0.004 0.000 0.248 221 V C 1.980 178.147 176.094 0.121 0.000 1.053 221 V CA 2.508 64.868 62.300 0.101 0.000 1.027 221 V CB -0.330 31.540 31.823 0.078 0.000 0.646 221 V HN 0.253 nan 8.190 nan 0.000 0.447 222 S N -0.617 115.172 115.700 0.148 0.000 2.353 222 S HA -0.245 4.223 4.470 -0.004 0.000 0.222 222 S C 1.945 176.629 174.600 0.140 0.000 1.035 222 S CA 1.820 60.111 58.200 0.152 0.000 1.025 222 S CB -0.323 62.993 63.200 0.194 0.000 0.902 222 S HN 0.697 nan 8.310 nan 0.000 0.440 223 E N 0.413 120.699 120.200 0.143 0.000 2.085 223 E HA -0.145 4.202 4.350 -0.004 0.000 0.194 223 E C 1.999 178.677 176.600 0.129 0.000 0.994 223 E CA 1.174 57.651 56.400 0.130 0.000 0.801 223 E CB -0.298 29.473 29.700 0.118 0.000 0.743 223 E HN 0.500 nan 8.360 nan 0.000 0.453 224 I N 0.791 121.443 120.570 0.138 0.000 2.252 224 I HA -0.222 3.946 4.170 -0.004 0.000 0.245 224 I C 2.439 178.704 176.117 0.247 0.000 1.102 224 I CA 1.079 62.484 61.300 0.174 0.000 1.385 224 I CB -0.294 37.815 38.000 0.182 0.000 1.064 224 I HN 0.059 nan 8.210 nan 0.000 0.414 225 T N 0.760 115.431 114.554 0.195 0.000 2.708 225 T HA -0.139 4.208 4.350 -0.004 0.000 0.266 225 T C 1.742 176.535 174.700 0.155 0.000 1.037 225 T CA 1.435 63.649 62.100 0.190 0.000 1.146 225 T CB -0.315 68.627 68.868 0.123 0.000 0.865 225 T HN 0.287 nan 8.240 nan 0.000 0.435 226 N N 0.679 119.443 118.700 0.107 0.000 2.166 226 N HA -0.125 4.612 4.740 -0.004 0.000 0.186 226 N C 1.707 177.225 175.510 0.013 0.000 1.019 226 N CA 0.906 53.987 53.050 0.052 0.000 0.856 226 N CB -0.653 37.860 38.487 0.043 0.000 0.993 226 N HN 0.542 nan 8.380 nan 0.000 0.426 227 H N -0.065 118.971 119.070 -0.058 0.000 2.352 227 H HA -0.156 4.397 4.556 -0.004 0.000 0.299 227 H C 1.264 176.437 175.328 -0.259 0.000 1.097 227 H CA 1.638 57.571 56.048 -0.192 0.000 1.311 227 H CB -0.032 29.537 29.762 -0.321 0.000 1.377 227 H HN 0.244 nan 8.280 nan 0.000 0.504 228 Y N 0.375 120.688 120.300 0.022 0.000 2.337 228 Y HA -0.049 4.499 4.550 -0.004 0.000 0.293 228 Y C 2.892 178.753 175.900 -0.064 0.000 1.123 228 Y CA 0.441 58.529 58.100 -0.020 0.000 1.201 228 Y CB -0.246 38.259 38.460 0.074 0.000 1.011 228 Y HN 0.104 nan 8.280 nan 0.000 0.545 229 L N -0.304 120.963 121.223 0.073 0.000 2.056 229 L HA -0.242 4.096 4.340 -0.004 0.000 0.207 229 L C 2.066 178.896 176.870 -0.067 0.000 1.078 229 L CA 1.163 56.006 54.840 0.005 0.000 0.749 229 L CB -0.497 41.557 42.059 -0.008 0.000 0.901 229 L HN 0.241 nan 8.230 nan 0.000 0.433 230 N N 0.152 118.791 118.700 -0.102 0.000 2.223 230 N HA -0.174 4.563 4.740 -0.004 0.000 0.185 230 N C 1.943 177.369 175.510 -0.140 0.000 1.016 230 N CA 1.185 54.160 53.050 -0.125 0.000 0.863 230 N CB -0.186 38.221 38.487 -0.132 0.000 0.983 230 N HN 0.289 nan 8.380 nan 0.000 0.429 231 L N 0.434 121.550 121.223 -0.178 0.000 2.056 231 L HA -0.132 4.205 4.340 -0.004 0.000 0.207 231 L C 2.210 179.049 176.870 -0.051 0.000 1.078 231 L CA 0.560 55.320 54.840 -0.134 0.000 0.749 231 L CB -0.256 41.733 42.059 -0.116 0.000 0.901 231 L HN 0.091 nan 8.230 nan 0.000 0.433 232 L N -0.978 120.230 121.223 -0.024 0.000 2.043 232 L HA -0.229 4.109 4.340 -0.004 0.000 0.212 232 L C 2.246 179.116 176.870 0.000 0.000 1.075 232 L CA 1.817 56.655 54.840 -0.003 0.000 0.752 232 L CB -0.406 41.640 42.059 -0.023 0.000 0.891 232 L HN 0.012 nan 8.230 nan 0.000 0.432 233 V N -0.869 118.985 119.914 -0.100 0.000 2.302 233 V HA -0.190 3.927 4.120 -0.004 0.000 0.243 233 V C 2.645 178.720 176.094 -0.031 0.000 1.036 233 V CA 1.509 63.708 62.300 -0.169 0.000 1.020 233 V CB -0.818 30.761 31.823 -0.406 0.000 0.657 233 V HN 0.710 nan 8.190 nan 0.000 0.453 234 S N -0.188 115.495 115.700 -0.028 0.000 2.419 234 S HA -0.223 4.244 4.470 -0.004 0.000 0.235 234 S C 1.730 176.318 174.600 -0.021 0.000 1.019 234 S CA 1.330 59.537 58.200 0.012 0.000 0.982 234 S CB -0.473 62.724 63.200 -0.005 0.000 0.789 234 S HN 0.599 nan 8.310 nan 0.000 0.490 235 E N 0.967 121.123 120.200 -0.072 0.000 2.333 235 E HA -0.106 4.241 4.350 -0.004 0.000 0.198 235 E C 1.329 177.737 176.600 -0.321 0.000 1.007 235 E CA 1.105 57.388 56.400 -0.195 0.000 0.845 235 E CB -0.230 29.316 29.700 -0.258 0.000 0.766 235 E HN 0.834 nan 8.360 nan 0.000 0.507 236 H N -1.669 117.386 119.070 -0.025 0.000 2.681 236 H HA 0.050 4.603 4.556 -0.004 0.000 0.268 236 H C 2.090 177.447 175.328 0.048 0.000 0.967 236 H CA 1.384 57.430 56.048 -0.004 0.000 1.233 236 H CB 0.462 30.207 29.762 -0.029 0.000 1.445 236 H HN 0.128 nan 8.280 nan 0.000 0.494 237 T N -2.684 111.980 114.554 0.183 0.000 3.054 237 T HA 0.337 4.684 4.350 -0.004 0.000 0.259 237 T C 1.731 176.597 174.700 0.276 0.000 1.092 237 T CA 0.611 62.860 62.100 0.248 0.000 1.121 237 T CB 0.147 69.197 68.868 0.304 0.000 0.912 237 T HN 0.404 nan 8.240 nan 0.000 0.489 238 A N 0.126 123.017 122.820 0.119 0.000 3.384 238 A HA -0.082 4.235 4.320 -0.004 0.000 0.260 238 A C 0.139 177.584 177.584 -0.233 0.000 1.168 238 A CA 0.733 52.738 52.037 -0.054 0.000 1.253 238 A CB -2.572 16.381 19.000 -0.079 0.000 1.122 238 A HN 0.593 nan 8.150 nan 0.000 0.934 239 F N 0.784 120.753 119.950 0.031 0.000 2.449 239 F HA 0.511 5.035 4.527 -0.004 0.000 0.342 239 F C 0.429 176.246 175.800 0.030 0.000 1.127 239 F CA -0.178 57.843 58.000 0.034 0.000 0.975 239 F CB 1.391 40.423 39.000 0.052 0.000 1.146 239 F HN 0.326 nan 8.300 nan 0.000 0.444 240 E N 2.303 122.579 120.200 0.126 0.000 2.376 240 E HA 0.178 4.525 4.350 -0.004 0.000 0.266 240 E C -0.617 176.051 176.600 0.113 0.000 1.009 240 E CA 0.141 56.587 56.400 0.075 0.000 0.902 240 E CB 0.904 30.621 29.700 0.029 0.000 0.972 240 E HN 0.626 nan 8.360 nan 0.000 0.439 241 T N 1.669 116.270 114.554 0.078 0.000 2.916 241 T HA 0.393 4.741 4.350 -0.004 0.000 0.292 241 T C 0.042 174.766 174.700 0.040 0.000 1.064 241 T CA -0.118 62.038 62.100 0.093 0.000 1.011 241 T CB 1.541 70.495 68.868 0.144 0.000 1.152 241 T HN 0.572 nan 8.240 nan 0.000 0.510 242 T N 1.258 115.846 114.554 0.055 0.000 3.399 242 T HA 0.326 4.673 4.350 -0.004 0.000 0.305 242 T C 0.456 175.172 174.700 0.026 0.000 0.983 242 T CA -0.401 61.714 62.100 0.025 0.000 0.967 242 T CB -0.449 68.438 68.868 0.031 0.000 1.186 242 T HN 0.478 nan 8.240 nan 0.000 0.504 246 T N -2.638 111.850 114.554 -0.111 0.000 3.355 246 T HA 0.459 4.806 4.350 -0.004 0.000 0.276 246 T C 1.558 176.221 174.700 -0.063 0.000 1.003 246 T CA 0.678 62.725 62.100 -0.089 0.000 0.943 246 T CB 0.292 69.092 68.868 -0.112 0.000 1.158 246 T HN 0.791 nan 8.240 nan 0.000 0.513 247 G N 2.234 111.018 108.800 -0.027 0.000 2.440 247 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.218 247 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.218 247 G C 1.183 176.083 174.900 -0.001 0.000 1.154 247 G CA 0.277 45.372 45.100 -0.009 0.000 0.767 247 G HN 0.545 nan 8.290 nan 0.000 0.552 248 N N 1.149 119.864 118.700 0.024 0.000 2.546 248 N HA 0.318 5.055 4.740 -0.004 0.000 0.286 248 N C 0.107 175.641 175.510 0.039 0.000 1.259 248 N CA -0.016 53.064 53.050 0.049 0.000 0.939 248 N CB 0.920 39.468 38.487 0.100 0.000 1.243 248 N HN 0.231 nan 8.380 nan 0.000 0.511 249 A N 0.112 122.908 122.820 -0.040 0.000 2.797 249 A HA 0.388 4.706 4.320 -0.004 0.000 0.296 249 A C 1.608 179.218 177.584 0.044 0.000 1.580 249 A CA -0.280 51.721 52.037 -0.059 0.000 1.277 249 A CB -0.471 18.453 19.000 -0.127 0.000 1.101 249 A HN 0.349 nan 8.150 nan 0.000 0.562 250 G N 1.252 110.140 108.800 0.147 0.000 2.450 250 G HA2 -0.114 3.844 3.960 -0.004 0.000 0.220 250 G HA3 -0.114 3.844 3.960 -0.004 0.000 0.220 250 G C 0.532 175.642 174.900 0.350 0.000 1.130 250 G CA 0.595 45.839 45.100 0.240 0.000 0.760 250 G HN 0.650 nan 8.290 nan 0.000 0.557 251 E N 0.626 120.977 120.200 0.253 0.000 2.001 251 E HA 0.477 4.824 4.350 -0.004 0.000 0.279 251 E C -0.265 176.551 176.600 0.361 0.000 1.045 251 E CA -0.291 56.270 56.400 0.268 0.000 0.833 251 E CB 0.369 30.048 29.700 -0.034 0.000 1.077 251 E HN 0.826 nan 8.360 nan 0.000 0.397 252 H N 0.811 119.975 119.070 0.158 0.000 2.990 252 H HA 0.876 5.429 4.556 -0.005 0.000 0.336 252 H C -1.209 173.899 175.328 -0.367 0.000 1.306 252 H CA -1.295 54.718 56.048 -0.058 0.000 1.118 252 H CB 1.156 30.934 29.762 0.026 0.000 1.856 252 H HN 0.363 nan 8.280 nan 0.000 0.538 258 L N 2.011 123.308 121.223 0.123 0.000 2.102 258 L HA 0.249 4.587 4.340 -0.004 0.000 0.202 258 L C 2.147 179.091 176.870 0.125 0.000 1.076 258 L CA 2.157 57.111 54.840 0.190 0.000 0.761 258 L CB -0.450 41.712 42.059 0.172 0.000 0.921 258 L HN 0.168 nan 8.230 nan 0.000 0.444 259 A N 0.433 123.348 122.820 0.159 0.000 1.917 259 A HA -0.284 4.034 4.320 -0.004 0.000 0.219 259 A C 2.091 179.815 177.584 0.234 0.000 1.182 259 A CA 2.006 54.204 52.037 0.268 0.000 0.633 259 A CB -0.926 18.232 19.000 0.263 0.000 0.819 259 A HN 0.757 nan 8.150 nan 0.000 0.448 260 E N 0.271 120.554 120.200 0.138 0.000 2.478 260 E HA -0.043 4.305 4.350 -0.004 0.000 0.198 260 E C 1.441 178.096 176.600 0.091 0.000 1.046 260 E CA 1.090 57.556 56.400 0.111 0.000 0.870 260 E CB -0.492 29.247 29.700 0.065 0.000 0.818 260 E HN 0.854 nan 8.360 nan 0.000 0.527 261 I N -1.853 118.754 120.570 0.060 0.000 4.018 261 I HA 0.273 4.440 4.170 -0.004 0.000 0.337 261 I C 0.106 176.158 176.117 -0.109 0.000 1.327 261 I CA -0.586 60.738 61.300 0.040 0.000 1.100 261 I CB 0.233 38.261 38.000 0.047 0.000 1.025 261 I HN -0.096 nan 8.210 nan 0.000 0.396 262 L N 3.216 124.289 121.223 -0.249 0.000 2.292 262 L HA 0.541 4.879 4.340 -0.004 0.000 0.284 262 L C -2.356 174.026 176.870 -0.815 0.000 1.065 262 L CA -1.771 52.716 54.840 -0.588 0.000 0.806 262 L CB 0.961 42.583 42.059 -0.728 0.000 1.175 262 L HN -0.125 nan 8.230 nan 0.000 0.431 263 P HA 0.242 nan 4.420 nan 0.000 0.277 263 P C -1.147 175.865 177.300 -0.480 0.000 1.240 263 P CA -0.135 62.699 63.100 -0.444 0.000 0.798 263 P CB 0.577 32.048 31.700 -0.382 0.000 0.979 264 F N 0.009 119.972 119.950 0.022 0.000 2.507 264 F HA 0.382 4.907 4.527 -0.004 0.000 0.325 264 F C 1.001 176.783 175.800 -0.031 0.000 1.116 264 F CA -0.427 57.598 58.000 0.042 0.000 0.930 264 F CB 1.604 40.613 39.000 0.015 0.000 1.146 264 F HN 0.121 nan 8.300 nan 0.000 0.447 265 S N 1.365 117.150 115.700 0.142 0.000 2.603 265 S HA 0.251 4.718 4.470 -0.004 0.000 0.268 265 S C 0.248 174.838 174.600 -0.016 0.000 1.317 265 S CA -0.276 57.865 58.200 -0.098 0.000 1.012 265 S CB 0.851 63.934 63.200 -0.195 0.000 0.926 265 S HN 0.727 nan 8.310 nan 0.000 0.539 266 T N 2.128 116.639 114.554 -0.071 0.000 2.828 266 T HA 0.519 4.866 4.350 -0.004 0.000 0.290 266 T C 1.128 175.792 174.700 -0.061 0.000 1.019 266 T CA 0.677 62.739 62.100 -0.063 0.000 1.031 266 T CB -0.281 68.541 68.868 -0.076 0.000 1.001 266 T HN 1.151 nan 8.240 nan 0.000 0.531 267 G N 2.200 110.938 108.800 -0.103 0.000 2.661 267 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.327 267 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.327 267 G C 0.378 175.180 174.900 -0.163 0.000 1.320 267 G CA 1.104 46.097 45.100 -0.179 0.000 0.997 267 G HN 0.824 nan 8.290 nan 0.000 0.543 268 Y N 1.934 122.241 120.300 0.011 0.000 2.529 268 Y HA 0.259 4.807 4.550 -0.004 0.000 0.290 268 Y C 2.905 178.817 175.900 0.021 0.000 1.177 268 Y CA 1.197 59.310 58.100 0.022 0.000 1.305 268 Y CB 0.080 38.551 38.460 0.018 0.000 1.047 268 Y HN 0.516 nan 8.280 nan 0.000 0.522 269 S N -1.058 114.726 115.700 0.139 0.000 2.593 269 S HA -0.063 4.405 4.470 -0.004 0.000 0.217 269 S C 1.884 176.563 174.600 0.131 0.000 0.966 269 S CA 0.099 58.366 58.200 0.112 0.000 0.914 269 S CB -0.767 62.467 63.200 0.057 0.000 0.776 269 S HN 0.556 nan 8.310 nan 0.000 0.523 270 I N 1.976 122.619 120.570 0.122 0.000 2.118 270 I HA -0.271 3.897 4.170 -0.004 0.000 0.241 270 I C 2.128 178.335 176.117 0.150 0.000 1.070 270 I CA 1.989 63.386 61.300 0.162 0.000 1.327 270 I CB -0.136 37.929 38.000 0.108 0.000 1.034 270 I HN 0.193 nan 8.210 nan 0.000 0.405 271 E N 0.816 121.054 120.200 0.063 0.000 2.051 271 E HA -0.160 4.188 4.350 -0.004 0.000 0.192 271 E C -0.627 175.966 176.600 -0.012 0.000 0.991 271 E CA 1.853 58.223 56.400 -0.049 0.000 0.799 271 E CB -1.452 28.189 29.700 -0.098 0.000 0.748 271 E HN 0.525 nan 8.360 nan 0.000 0.449 272 P HA -0.134 nan 4.420 nan 0.000 0.219 272 P C 0.948 178.294 177.300 0.077 0.000 1.150 272 P CA 0.913 64.046 63.100 0.055 0.000 0.814 272 P CB -0.029 31.722 31.700 0.085 0.000 0.787 273 Y N 1.611 121.926 120.300 0.024 0.000 2.293 273 Y HA -0.138 4.410 4.550 -0.004 0.000 0.291 273 Y C 2.005 177.928 175.900 0.037 0.000 1.137 273 Y CA 1.413 59.535 58.100 0.037 0.000 1.202 273 Y CB -0.564 37.920 38.460 0.039 0.000 0.990 273 Y HN -0.010 nan 8.280 nan 0.000 0.537 274 E N -0.327 119.837 120.200 -0.061 0.000 2.085 274 E HA -0.218 4.130 4.350 -0.004 0.000 0.194 274 E C 2.030 178.548 176.600 -0.138 0.000 0.994 274 E CA 1.377 57.709 56.400 -0.113 0.000 0.801 274 E CB -0.121 29.567 29.700 -0.020 0.000 0.743 274 E HN 0.392 nan 8.360 nan 0.000 0.453 275 I N 0.700 121.201 120.570 -0.115 0.000 2.202 275 I HA -0.195 3.973 4.170 -0.004 0.000 0.242 275 I C 2.448 178.473 176.117 -0.154 0.000 1.091 275 I CA 0.938 62.171 61.300 -0.111 0.000 1.368 275 I CB -0.996 36.956 38.000 -0.082 0.000 1.058 275 I HN 0.014 nan 8.210 nan 0.000 0.410 276 V N 0.451 120.261 119.914 -0.174 0.000 2.287 276 V HA -0.330 3.787 4.120 -0.004 0.000 0.248 276 V C 2.449 178.374 176.094 -0.282 0.000 1.053 276 V CA 2.017 64.201 62.300 -0.193 0.000 1.027 276 V CB -0.905 30.853 31.823 -0.109 0.000 0.646 276 V HN 0.377 nan 8.190 nan 0.000 0.447 277 Y N 0.267 120.218 120.300 -0.582 0.000 2.200 277 Y HA -0.183 4.364 4.550 -0.004 0.000 0.290 277 Y C 2.246 177.977 175.900 -0.281 0.000 1.137 277 Y CA 1.593 59.385 58.100 -0.514 0.000 1.163 277 Y CB -0.180 37.853 38.460 -0.713 0.000 0.988 277 Y HN 0.179 nan 8.280 nan 0.000 0.518 278 I N -0.341 120.104 120.570 -0.209 0.000 2.286 278 I HA -0.339 3.829 4.170 -0.004 0.000 0.248 278 I C 2.208 178.211 176.117 -0.189 0.000 1.115 278 I CA 1.311 62.537 61.300 -0.124 0.000 1.392 278 I CB -0.384 37.573 38.000 -0.071 0.000 1.065 278 I HN 0.281 nan 8.210 nan 0.000 0.418 279 L N 0.176 121.261 121.223 -0.231 0.000 2.027 279 L HA -0.182 4.156 4.340 -0.004 0.000 0.206 279 L C 2.521 179.212 176.870 -0.298 0.000 1.074 279 L CA 1.429 56.124 54.840 -0.241 0.000 0.745 279 L CB -0.605 41.300 42.059 -0.257 0.000 0.898 279 L HN 0.232 nan 8.230 nan 0.000 0.433 280 E N -0.152 119.836 120.200 -0.352 0.000 2.051 280 E HA -0.259 4.089 4.350 -0.004 0.000 0.192 280 E C 2.240 178.567 176.600 -0.454 0.000 0.991 280 E CA 1.142 57.326 56.400 -0.360 0.000 0.799 280 E CB -0.048 29.457 29.700 -0.324 0.000 0.748 280 E HN 0.196 nan 8.360 nan 0.000 0.449 281 R N -0.150 119.920 120.500 -0.717 0.000 2.140 281 R HA 0.015 4.353 4.340 -0.004 0.000 0.213 281 R C 1.014 176.725 176.300 -0.982 0.000 1.059 281 R CA 1.002 56.543 56.100 -0.932 0.000 1.000 281 R CB 0.131 29.536 30.300 -1.491 0.000 0.910 281 R HN 0.094 nan 8.270 nan 0.000 0.455 282 F N -1.883 117.823 119.950 -0.407 0.000 2.706 282 F HA 0.417 4.941 4.527 -0.004 0.000 0.313 282 F C 1.754 177.359 175.800 -0.326 0.000 1.096 282 F CA 0.096 57.851 58.000 -0.408 0.000 1.219 282 F CB 0.515 39.135 39.000 -0.633 0.000 1.051 282 F HN 0.091 nan 8.300 nan 0.000 0.568 283 G N 0.321 109.022 108.800 -0.164 0.000 2.509 283 G HA2 -0.034 3.923 3.960 -0.004 0.000 0.218 283 G HA3 -0.034 3.923 3.960 -0.004 0.000 0.218 283 G C 0.659 175.485 174.900 -0.123 0.000 1.124 283 G CA 0.496 45.521 45.100 -0.126 0.000 0.776 283 G HN 0.175 nan 8.290 nan 0.000 0.547 284 K N -1.510 118.795 120.400 -0.159 0.000 2.512 284 K HA 0.298 4.616 4.320 -0.004 0.000 0.263 284 K C -1.665 174.837 176.600 -0.163 0.000 0.966 284 K CA -1.054 55.165 56.287 -0.114 0.000 0.851 284 K CB 1.707 34.182 32.500 -0.043 0.000 1.395 284 K HN 0.084 nan 8.250 nan 0.000 0.440 285 W N 2.589 123.891 121.300 0.004 0.000 2.290 285 W HA 0.200 4.857 4.660 -0.004 0.000 0.408 285 W C -0.174 176.203 176.519 -0.237 0.000 0.966 285 W CA -0.245 56.999 57.345 -0.168 0.000 1.579 285 W CB 0.367 29.741 29.460 -0.144 0.000 1.662 285 W HN 0.084 nan 8.180 nan 0.000 0.341 286 E N 1.162 121.263 120.200 -0.164 0.000 2.292 286 E HA 0.162 4.510 4.350 -0.004 0.000 0.272 286 E C -0.115 176.394 176.600 -0.152 0.000 0.881 286 E CA -1.289 55.040 56.400 -0.119 0.000 0.754 286 E CB 1.263 30.921 29.700 -0.071 0.000 1.201 286 E HN 0.430 nan 8.360 nan 0.000 0.425 287 N N 0.276 118.913 118.700 -0.104 0.000 2.705 287 N HA -0.196 4.541 4.740 -0.004 0.000 0.255 287 N C 0.816 176.288 175.510 -0.063 0.000 1.008 287 N CA 0.227 53.240 53.050 -0.062 0.000 0.742 287 N CB -1.073 37.400 38.487 -0.023 0.000 0.906 287 N HN 0.183 nan 8.380 nan 0.000 0.541 288 V N -0.149 119.644 119.914 -0.202 0.000 2.427 288 V HA -0.244 3.873 4.120 -0.004 0.000 0.248 288 V C 2.369 178.500 176.094 0.062 0.000 1.051 288 V CA 2.300 64.430 62.300 -0.282 0.000 1.048 288 V CB -0.312 31.264 31.823 -0.412 0.000 0.666 288 V HN 0.470 nan 8.190 nan 0.000 0.456 289 E N 0.965 121.173 120.200 0.013 0.000 2.114 289 E HA -0.300 4.048 4.350 -0.004 0.000 0.199 289 E C 2.191 178.795 176.600 0.007 0.000 1.008 289 E CA 2.065 58.481 56.400 0.026 0.000 0.810 289 E CB -0.366 29.329 29.700 -0.009 0.000 0.739 289 E HN 0.700 nan 8.360 nan 0.000 0.456 290 E N -1.551 118.616 120.200 -0.056 0.000 2.118 290 E HA -0.177 4.171 4.350 -0.004 0.000 0.195 290 E C 0.037 176.333 176.600 -0.507 0.000 0.992 290 E CA 0.967 57.193 56.400 -0.289 0.000 0.804 290 E CB -0.053 29.445 29.700 -0.337 0.000 0.741 290 E HN 0.316 nan 8.360 nan 0.000 0.458 291 F N 0.083 120.184 119.950 0.253 0.000 2.818 291 F HA 0.266 4.791 4.527 -0.004 0.000 0.369 291 F C 0.938 176.920 175.800 0.302 0.000 1.327 291 F CA -0.681 57.471 58.000 0.255 0.000 1.211 291 F CB 0.624 39.819 39.000 0.326 0.000 1.036 291 F HN -0.170 nan 8.300 nan 0.000 0.510 292 K N 1.373 121.978 120.400 0.342 0.000 2.007 292 K HA -0.324 3.994 4.320 -0.004 0.000 0.231 292 K C 1.841 178.615 176.600 0.290 0.000 1.044 292 K CA 2.589 59.048 56.287 0.287 0.000 0.996 292 K CB -0.610 31.989 32.500 0.165 0.000 0.738 292 K HN 0.344 nan 8.250 nan 0.000 0.447 293 D N -1.121 119.409 120.400 0.217 0.000 2.218 293 D HA -0.081 4.556 4.640 -0.004 0.000 0.204 293 D C 1.684 178.057 176.300 0.122 0.000 0.976 293 D CA 1.064 55.186 54.000 0.204 0.000 0.853 293 D CB 0.178 41.123 40.800 0.243 0.000 0.939 293 D HN 0.134 nan 8.370 nan 0.000 0.481 294 V N -0.168 119.665 119.914 -0.135 0.000 2.358 294 V HA -0.171 3.946 4.120 -0.004 0.000 0.246 294 V C 1.928 177.791 176.094 -0.385 0.000 1.047 294 V CA 1.204 63.097 62.300 -0.679 0.000 1.035 294 V CB -0.610 30.601 31.823 -1.019 0.000 0.658 294 V HN 0.195 nan 8.190 nan 0.000 0.452 295 F N 0.822 120.786 119.950 0.022 0.000 2.234 295 F HA -0.108 4.416 4.527 -0.004 0.000 0.299 295 F C 2.233 178.164 175.800 0.219 0.000 1.087 295 F CA 1.755 59.826 58.000 0.119 0.000 1.340 295 F CB -0.472 38.686 39.000 0.262 0.000 1.031 295 F HN 0.260 nan 8.300 nan 0.000 0.500 296 D N -0.217 120.388 120.400 0.342 0.000 2.097 296 D HA -0.168 4.470 4.640 -0.004 0.000 0.197 296 D C 1.950 178.379 176.300 0.215 0.000 0.984 296 D CA 1.568 55.731 54.000 0.271 0.000 0.826 296 D CB -0.139 40.787 40.800 0.210 0.000 0.973 296 D HN 0.296 nan 8.370 nan 0.000 0.460 297 Q N -0.462 119.451 119.800 0.189 0.000 2.269 297 Q HA 0.232 4.570 4.340 -0.004 0.000 0.201 297 Q C 0.965 177.045 176.000 0.133 0.000 0.946 297 Q CA 0.659 56.571 55.803 0.182 0.000 0.877 297 Q CB 0.349 29.251 28.738 0.274 0.000 0.963 297 Q HN 0.368 nan 8.270 nan 0.000 0.472 298 G N 1.231 110.058 108.800 0.044 0.000 2.758 298 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.686 298 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.686 298 G C -0.824 174.018 174.900 -0.097 0.000 1.389 298 G CA -0.778 44.288 45.100 -0.057 0.000 0.845 298 G HN 0.185 nan 8.290 nan 0.000 0.572 299 I N 1.100 121.550 120.570 -0.200 0.000 2.378 299 I HA 0.382 4.549 4.170 -0.004 0.000 0.291 299 I C 0.335 176.406 176.117 -0.077 0.000 0.992 299 I CA -0.478 60.724 61.300 -0.162 0.000 1.154 299 I CB 1.683 39.477 38.000 -0.342 0.000 1.315 299 I HN 0.489 nan 8.210 nan 0.000 0.448 300 E N 7.006 127.223 120.200 0.028 0.000 2.171 300 E HA 0.563 4.911 4.350 -0.004 0.000 0.271 300 E C -1.019 175.618 176.600 0.062 0.000 0.916 300 E CA -0.637 55.785 56.400 0.036 0.000 0.774 300 E CB 2.695 32.513 29.700 0.196 0.000 1.128 300 E HN 0.435 nan 8.360 nan 0.000 0.403 301 I N 3.586 124.127 120.570 -0.048 0.000 2.382 301 I HA 0.313 4.480 4.170 -0.004 0.000 0.286 301 I C -0.768 175.306 176.117 -0.071 0.000 1.002 301 I CA -0.593 60.707 61.300 0.001 0.000 1.135 301 I CB 0.773 38.753 38.000 -0.034 0.000 1.288 301 I HN 0.358 nan 8.210 nan 0.000 0.448 302 F N 4.199 124.181 119.950 0.053 0.000 2.425 302 F HA 0.465 4.989 4.527 -0.005 0.000 0.331 302 F C 0.258 176.041 175.800 -0.028 0.000 1.085 302 F CA -0.334 57.667 58.000 0.002 0.000 1.028 302 F CB 1.449 40.382 39.000 -0.112 0.000 1.177 302 F HN 0.337 nan 8.300 nan 0.000 0.487 303 Q N 4.113 123.986 119.800 0.122 0.000 2.320 303 Q HA 0.531 4.869 4.340 -0.004 0.000 0.268 303 Q C -1.216 174.811 176.000 0.045 0.000 1.023 303 Q CA -0.359 55.464 55.803 0.032 0.000 0.744 303 Q CB 2.591 31.303 28.738 -0.044 0.000 1.246 303 Q HN 0.549 nan 8.270 nan 0.000 0.462 304 I N 1.792 122.380 120.570 0.031 0.000 2.389 304 I HA 0.221 4.389 4.170 -0.004 0.000 0.288 304 I C -0.036 176.097 176.117 0.027 0.000 0.999 304 I CA -0.593 60.727 61.300 0.033 0.000 1.129 304 I CB 1.793 39.803 38.000 0.018 0.000 1.288 304 I HN 0.551 nan 8.210 nan 0.000 0.444 305 E N 5.848 126.091 120.200 0.072 0.000 2.152 305 E HA 0.172 4.519 4.350 -0.004 0.000 0.285 305 E C -0.116 176.547 176.600 0.104 0.000 1.043 305 E CA -0.543 55.925 56.400 0.112 0.000 0.839 305 E CB 0.842 30.651 29.700 0.181 0.000 1.069 305 E HN 0.662 nan 8.360 nan 0.000 0.399 306 T N 1.700 116.336 114.554 0.138 0.000 2.856 306 T HA 0.010 4.357 4.350 -0.004 0.000 0.306 306 T C 1.004 175.810 174.700 0.176 0.000 1.062 306 T CA -0.739 61.479 62.100 0.197 0.000 1.083 306 T CB 0.909 70.008 68.868 0.385 0.000 0.984 306 T HN 0.472 nan 8.240 nan 0.000 0.542 307 L N 0.824 122.128 121.223 0.136 0.000 2.179 307 L HA 0.236 4.574 4.340 -0.004 0.000 0.208 307 L C 0.953 177.892 176.870 0.114 0.000 1.096 307 L CA 1.126 56.027 54.840 0.101 0.000 0.779 307 L CB -0.708 41.389 42.059 0.064 0.000 0.922 307 L HN 0.622 nan 8.230 nan 0.000 0.443 308 N N 0.925 119.711 118.700 0.143 0.000 2.530 308 N HA 0.240 4.978 4.740 -0.004 0.000 0.277 308 N C -2.360 173.262 175.510 0.187 0.000 1.168 308 N CA -1.155 51.974 53.050 0.132 0.000 0.979 308 N CB 0.548 39.088 38.487 0.089 0.000 1.141 308 N HN 0.101 nan 8.380 nan 0.000 0.459 309 P HA 0.097 nan 4.420 nan 0.000 0.276 309 P C -0.833 176.508 177.300 0.067 0.000 1.252 309 P CA -0.090 63.071 63.100 0.101 0.000 0.802 309 P CB 0.770 32.490 31.700 0.034 0.000 1.035 310 H N 1.226 120.144 119.070 -0.254 0.000 2.597 310 H HA 0.452 5.005 4.556 -0.005 0.000 0.303 310 H C -1.789 173.471 175.328 -0.113 0.000 1.057 310 H CA -0.704 55.004 56.048 -0.567 0.000 1.261 310 H CB -0.473 28.256 29.762 -1.722 0.000 1.397 310 H HN 0.143 nan 8.280 nan 0.000 0.461 311 F N 7.491 127.273 119.950 -0.280 0.000 2.646 311 F HA 0.279 4.807 4.527 0.002 0.000 0.364 311 F C -1.087 174.762 175.800 0.082 0.000 1.137 311 F CA -0.594 57.351 58.000 -0.091 0.000 1.085 311 F CB 0.221 39.240 39.000 0.032 0.000 1.331 311 F HN 0.817 nan 8.300 nan 0.000 0.472 312 H N 1.320 120.115 119.070 -0.458 0.000 2.824 312 H HA 0.568 5.121 4.556 -0.005 0.000 0.345 312 H C -0.747 174.329 175.328 -0.420 0.000 1.252 312 H CA -1.309 54.475 56.048 -0.441 0.000 1.246 312 H CB 1.230 30.799 29.762 -0.321 0.000 1.908 312 H HN 0.412 nan 8.280 nan 0.000 0.601 313 E N 0.518 120.390 120.200 -0.547 0.000 2.413 313 E HA -0.074 4.273 4.350 -0.004 0.000 0.263 313 E C -0.786 175.529 176.600 -0.474 0.000 1.015 313 E CA -0.112 56.019 56.400 -0.448 0.000 0.916 313 E CB 0.619 30.071 29.700 -0.412 0.000 0.947 313 E HN 0.448 nan 8.360 nan 0.000 0.440 314 D N 2.709 122.953 120.400 -0.259 0.000 2.295 314 D HA 0.050 4.687 4.640 -0.004 0.000 0.248 314 D C -0.148 176.039 176.300 -0.188 0.000 1.154 314 D CA 0.163 54.040 54.000 -0.204 0.000 0.857 314 D CB 0.730 41.477 40.800 -0.089 0.000 1.117 314 D HN 0.236 nan 8.370 nan 0.000 0.468 315 K N 2.080 122.351 120.400 -0.214 0.000 2.373 315 K HA 0.383 4.701 4.320 -0.004 0.000 0.202 315 K C 0.557 177.110 176.600 -0.078 0.000 1.025 315 K CA -0.060 56.100 56.287 -0.211 0.000 1.115 315 K CB 0.684 32.895 32.500 -0.482 0.000 0.858 315 K HN 0.680 nan 8.250 nan 0.000 0.525 316 G N 1.863 110.646 108.800 -0.029 0.000 2.662 316 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.686 316 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.686 316 G C 0.115 175.044 174.900 0.049 0.000 1.271 316 G CA -0.241 44.867 45.100 0.013 0.000 0.816 316 G HN 0.078 nan 8.290 nan 0.000 0.608 317 K N 0.141 120.562 120.400 0.035 0.000 2.034 317 K HA -0.146 4.172 4.320 -0.004 0.000 0.214 317 K C 2.378 178.996 176.600 0.029 0.000 1.051 317 K CA 2.695 59.002 56.287 0.033 0.000 0.931 317 K CB -0.182 32.334 32.500 0.027 0.000 0.715 317 K HN 0.503 nan 8.250 nan 0.000 0.446 318 E N -0.114 120.107 120.200 0.035 0.000 2.038 318 E HA -0.251 4.097 4.350 -0.004 0.000 0.195 318 E C 2.090 178.699 176.600 0.015 0.000 1.000 318 E CA 1.393 57.809 56.400 0.026 0.000 0.803 318 E CB -0.695 29.029 29.700 0.039 0.000 0.750 318 E HN 0.547 nan 8.360 nan 0.000 0.448 319 H N 0.715 119.761 119.070 -0.040 0.000 2.319 319 H HA -0.117 4.436 4.556 -0.004 0.000 0.297 319 H C 2.094 177.361 175.328 -0.102 0.000 1.097 319 H CA 1.955 57.953 56.048 -0.082 0.000 1.285 319 H CB 0.082 29.784 29.762 -0.100 0.000 1.368 319 H HN -0.034 nan 8.280 nan 0.000 0.495 320 V N 1.382 121.240 119.914 -0.093 0.000 2.407 320 V HA -0.223 3.894 4.120 -0.004 0.000 0.248 320 V C 2.612 178.632 176.094 -0.124 0.000 1.055 320 V CA 1.884 64.118 62.300 -0.109 0.000 1.049 320 V CB -0.407 31.419 31.823 0.004 0.000 0.662 320 V HN 0.365 nan 8.190 nan 0.000 0.455 321 K N -0.120 120.228 120.400 -0.087 0.000 2.057 321 K HA -0.109 4.209 4.320 -0.004 0.000 0.206 321 K C 1.328 177.864 176.600 -0.108 0.000 1.050 321 K CA 0.698 56.938 56.287 -0.078 0.000 0.935 321 K CB -0.028 32.447 32.500 -0.042 0.000 0.715 321 K HN 0.554 nan 8.250 nan 0.000 0.439 325 L N 0.915 122.084 121.223 -0.090 0.000 2.042 325 L HA -0.076 4.261 4.340 -0.004 0.000 0.210 325 L C 2.091 178.933 176.870 -0.047 0.000 1.076 325 L CA 2.509 57.302 54.840 -0.079 0.000 0.749 325 L CB -0.635 41.382 42.059 -0.070 0.000 0.893 325 L HN 0.393 nan 8.230 nan 0.000 0.432 326 L N -1.604 119.605 121.223 -0.023 0.000 2.156 326 L HA -0.127 4.211 4.340 -0.004 0.000 0.208 326 L C 2.452 179.342 176.870 0.035 0.000 1.095 326 L CA 1.002 55.851 54.840 0.015 0.000 0.770 326 L CB -0.647 41.437 42.059 0.042 0.000 0.914 326 L HN 0.224 nan 8.230 nan 0.000 0.439 327 S N 0.360 116.075 115.700 0.024 0.000 2.348 327 S HA -0.112 4.355 4.470 -0.004 0.000 0.221 327 S C 1.946 176.576 174.600 0.049 0.000 1.033 327 S CA 1.218 59.448 58.200 0.050 0.000 1.010 327 S CB -0.257 62.971 63.200 0.047 0.000 0.891 327 S HN 0.301 nan 8.310 nan 0.000 0.442 328 L N 1.060 122.286 121.223 0.005 0.000 2.201 328 L HA -0.043 4.295 4.340 -0.004 0.000 0.212 328 L C 2.727 179.593 176.870 -0.006 0.000 1.105 328 L CA 0.912 55.729 54.840 -0.038 0.000 0.775 328 L CB -0.786 41.188 42.059 -0.142 0.000 0.913 328 L HN 0.307 nan 8.230 nan 0.000 0.440 329 A N 0.073 122.897 122.820 0.006 0.000 1.902 329 A HA -0.190 4.127 4.320 -0.004 0.000 0.217 329 A C 2.363 180.058 177.584 0.186 0.000 1.181 329 A CA 2.287 54.361 52.037 0.062 0.000 0.623 329 A CB -0.841 18.198 19.000 0.065 0.000 0.818 329 A HN 0.354 nan 8.150 nan 0.000 0.443 330 T N 0.178 114.825 114.554 0.154 0.000 2.833 330 T HA -0.070 4.278 4.350 -0.004 0.000 0.269 330 T C 1.701 176.523 174.700 0.203 0.000 1.054 330 T CA 1.562 63.785 62.100 0.206 0.000 1.135 330 T CB -0.351 68.644 68.868 0.212 0.000 0.869 330 T HN 0.468 nan 8.240 nan 0.000 0.466 331 I N -0.669 119.982 120.570 0.136 0.000 2.480 331 I HA -0.019 4.148 4.170 -0.004 0.000 0.251 331 I C 2.158 178.312 176.117 0.062 0.000 1.124 331 I CA 0.786 62.141 61.300 0.092 0.000 1.444 331 I CB -0.325 37.717 38.000 0.071 0.000 1.098 331 I HN 0.166 nan 8.210 nan 0.000 0.428 332 Y N 1.595 121.833 120.300 -0.103 0.000 2.165 332 Y HA -0.311 4.236 4.550 -0.004 0.000 0.286 332 Y C 2.210 177.968 175.900 -0.237 0.000 1.155 332 Y CA 1.981 59.951 58.100 -0.217 0.000 1.164 332 Y CB -0.321 37.934 38.460 -0.342 0.000 0.978 332 Y HN 0.220 nan 8.280 nan 0.000 0.513 333 H N -1.109 118.077 119.070 0.193 0.000 2.539 333 H HA 0.158 4.711 4.556 -0.004 0.000 0.267 333 H C 0.961 176.327 175.328 0.063 0.000 0.982 333 H CA 0.264 56.383 56.048 0.117 0.000 1.146 333 H CB 0.126 29.978 29.762 0.150 0.000 1.382 333 H HN 0.063 nan 8.280 nan 0.000 0.577 334 S N 0.537 116.315 115.700 0.131 0.000 2.579 334 S HA -0.026 4.442 4.470 -0.004 0.000 0.275 334 S C 1.332 175.955 174.600 0.038 0.000 1.345 334 S CA -0.432 57.824 58.200 0.093 0.000 1.031 334 S CB 0.836 64.066 63.200 0.049 0.000 0.892 334 S HN 0.372 nan 8.310 nan 0.000 0.529 335 K N 2.653 123.067 120.400 0.024 0.000 2.362 335 K HA 0.092 4.409 4.320 -0.004 0.000 0.200 335 K C 1.438 178.030 176.600 -0.014 0.000 1.046 335 K CA 0.979 57.264 56.287 -0.002 0.000 0.952 335 K CB -0.176 32.310 32.500 -0.022 0.000 0.753 335 K HN 0.581 nan 8.250 nan 0.000 0.466 336 L N 0.396 121.605 121.223 -0.023 0.000 2.509 336 L HA 0.106 4.444 4.340 -0.004 0.000 0.222 336 L C 0.826 177.788 176.870 0.154 0.000 1.123 336 L CA -0.522 54.334 54.840 0.027 0.000 0.856 336 L CB -0.181 41.830 42.059 -0.080 0.000 0.985 336 L HN 0.050 nan 8.230 nan 0.000 0.456 337 A N 0.507 123.344 122.820 0.028 0.000 2.483 337 A HA 0.358 4.676 4.320 -0.004 0.000 0.238 337 A C 0.606 178.155 177.584 -0.059 0.000 1.070 337 A CA 0.303 52.318 52.037 -0.037 0.000 0.770 337 A CB 0.013 18.932 19.000 -0.136 0.000 1.008 337 A HN 0.336 nan 8.150 nan 0.000 0.497 338 T N -1.298 113.198 114.554 -0.096 0.000 2.905 338 T HA 0.463 4.811 4.350 -0.004 0.000 0.283 338 T C 0.277 174.902 174.700 -0.125 0.000 1.031 338 T CA -0.298 61.737 62.100 -0.108 0.000 1.002 338 T CB 1.068 69.856 68.868 -0.133 0.000 1.200 338 T HN 0.445 nan 8.240 nan 0.000 0.560 339 D N 0.312 120.652 120.400 -0.100 0.000 2.117 339 D HA -0.102 4.535 4.640 -0.004 0.000 0.198 339 D C 1.905 178.166 176.300 -0.065 0.000 0.982 339 D CA 1.328 55.274 54.000 -0.089 0.000 0.828 339 D CB -0.418 40.347 40.800 -0.059 0.000 0.967 339 D HN 0.667 nan 8.370 nan 0.000 0.464 340 N N 0.841 119.510 118.700 -0.051 0.000 2.104 340 N HA -0.138 4.600 4.740 -0.004 0.000 0.190 340 N C 1.905 177.416 175.510 0.001 0.000 1.024 340 N CA 0.792 53.830 53.050 -0.021 0.000 0.853 340 N CB -0.400 38.073 38.487 -0.023 0.000 1.008 340 N HN 0.129 nan 8.380 nan 0.000 0.424 341 L N 0.221 121.432 121.223 -0.020 0.000 2.027 341 L HA -0.086 4.251 4.340 -0.004 0.000 0.206 341 L C 2.424 179.278 176.870 -0.027 0.000 1.074 341 L CA 1.265 56.115 54.840 0.016 0.000 0.745 341 L CB -0.312 41.740 42.059 -0.011 0.000 0.898 341 L HN 0.299 nan 8.230 nan 0.000 0.433 342 R N -0.093 120.324 120.500 -0.139 0.000 2.091 342 R HA -0.221 4.117 4.340 -0.004 0.000 0.238 342 R C 2.249 178.577 176.300 0.046 0.000 1.136 342 R CA 1.707 57.675 56.100 -0.218 0.000 0.959 342 R CB -0.183 29.780 30.300 -0.562 0.000 0.856 342 R HN 0.390 nan 8.270 nan 0.000 0.437 343 K N -0.141 120.273 120.400 0.024 0.000 2.097 343 K HA -0.047 4.270 4.320 -0.004 0.000 0.205 343 K C 2.177 178.821 176.600 0.073 0.000 1.050 343 K CA 0.831 57.154 56.287 0.060 0.000 0.938 343 K CB 0.003 32.524 32.500 0.035 0.000 0.718 343 K HN 0.034 nan 8.250 nan 0.000 0.442 344 R N 0.748 121.301 120.500 0.087 0.000 2.096 344 R HA -0.056 4.281 4.340 -0.004 0.000 0.235 344 R C 2.210 178.574 176.300 0.107 0.000 1.127 344 R CA 1.172 57.361 56.100 0.149 0.000 0.968 344 R CB -0.418 30.038 30.300 0.262 0.000 0.861 344 R HN 0.288 nan 8.270 nan 0.000 0.440 345 I N 0.671 121.226 120.570 -0.025 0.000 2.315 345 I HA -0.252 3.915 4.170 -0.004 0.000 0.248 345 I C 2.322 178.397 176.117 -0.071 0.000 1.117 345 I CA 0.958 62.136 61.300 -0.202 0.000 1.404 345 I CB -0.188 37.684 38.000 -0.214 0.000 1.071 345 I HN 0.087 nan 8.210 nan 0.000 0.419 346 L N 0.469 121.701 121.223 0.014 0.000 2.027 346 L HA -0.230 4.108 4.340 -0.004 0.000 0.206 346 L C 2.645 179.520 176.870 0.007 0.000 1.074 346 L CA 1.218 56.049 54.840 -0.015 0.000 0.745 346 L CB -0.546 41.530 42.059 0.029 0.000 0.898 346 L HN 0.155 nan 8.230 nan 0.000 0.433 347 K N 0.797 121.221 120.400 0.040 0.000 2.020 347 K HA -0.248 4.070 4.320 -0.004 0.000 0.212 347 K C 1.572 178.218 176.600 0.076 0.000 1.050 347 K CA 2.124 58.443 56.287 0.053 0.000 0.929 347 K CB -0.519 32.020 32.500 0.064 0.000 0.714 347 K HN 0.163 nan 8.250 nan 0.000 0.443 348 D N -0.284 120.180 120.400 0.106 0.000 2.104 348 D HA -0.123 4.514 4.640 -0.004 0.000 0.194 348 D C 1.878 178.288 176.300 0.184 0.000 0.994 348 D CA 1.454 55.569 54.000 0.192 0.000 0.830 348 D CB -0.037 40.905 40.800 0.237 0.000 0.959 348 D HN 0.177 nan 8.370 nan 0.000 0.452 349 L N -0.073 121.170 121.223 0.034 0.000 2.027 349 L HA -0.115 4.222 4.340 -0.004 0.000 0.206 349 L C 2.513 179.400 176.870 0.029 0.000 1.074 349 L CA 1.154 55.979 54.840 -0.025 0.000 0.745 349 L CB -0.250 41.749 42.059 -0.099 0.000 0.898 349 L HN -0.031 nan 8.230 nan 0.000 0.433 350 R N -0.126 120.387 120.500 0.022 0.000 2.081 350 R HA -0.180 4.157 4.340 -0.004 0.000 0.235 350 R C 1.865 178.197 176.300 0.053 0.000 1.131 350 R CA 1.720 57.835 56.100 0.024 0.000 0.960 350 R CB -0.367 29.939 30.300 0.011 0.000 0.856 350 R HN 0.239 nan 8.270 nan 0.000 0.436 351 D N -1.012 119.431 120.400 0.071 0.000 2.264 351 D HA -0.107 4.530 4.640 -0.004 0.000 0.208 351 D C 1.073 177.412 176.300 0.065 0.000 0.966 351 D CA 1.070 55.104 54.000 0.056 0.000 0.864 351 D CB 0.161 40.992 40.800 0.052 0.000 0.933 351 D HN 0.312 nan 8.370 nan 0.000 0.499 352 H N -1.848 117.224 119.070 0.005 0.000 2.586 352 H HA 0.297 4.850 4.556 -0.005 0.000 0.273 352 H C 0.950 176.278 175.328 0.001 0.000 0.997 352 H CA 0.369 56.421 56.048 0.007 0.000 1.177 352 H CB 0.732 30.501 29.762 0.011 0.000 1.471 352 H HN 0.082 nan 8.280 nan 0.000 0.538 353 G N 1.814 110.686 108.800 0.120 0.000 2.272 353 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.280 353 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.280 353 G C 0.643 175.565 174.900 0.037 0.000 1.067 353 G CA 0.813 45.949 45.100 0.060 0.000 0.902 353 G HN 0.640 nan 8.290 nan 0.000 0.500 354 I N -3.708 116.873 120.570 0.017 0.000 4.442 354 I HA 0.600 4.768 4.170 -0.004 0.000 0.331 354 I C 0.186 176.283 176.117 -0.033 0.000 1.364 354 I CA -0.494 60.798 61.300 -0.014 0.000 1.207 354 I CB 0.551 38.528 38.000 -0.038 0.000 1.298 354 I HN 0.141 nan 8.210 nan 0.000 0.463 355 L N 2.562 123.767 121.223 -0.030 0.000 2.410 355 L HA 0.753 5.090 4.340 -0.004 0.000 0.270 355 L C 0.445 177.297 176.870 -0.030 0.000 0.983 355 L CA -0.641 54.170 54.840 -0.048 0.000 0.822 355 L CB 1.993 44.006 42.059 -0.076 0.000 1.285 355 L HN 0.231 nan 8.230 nan 0.000 0.409 356 G N 1.940 110.722 108.800 -0.030 0.000 2.559 356 G HA2 -0.012 3.945 3.960 -0.004 0.000 0.235 356 G HA3 -0.012 3.945 3.960 -0.004 0.000 0.235 356 G C 0.666 175.555 174.900 -0.018 0.000 1.266 356 G CA -0.240 44.849 45.100 -0.019 0.000 0.847 356 G HN 0.801 nan 8.290 nan 0.000 0.583 357 E N 0.670 120.865 120.200 -0.009 0.000 2.171 357 E HA -0.173 4.175 4.350 -0.004 0.000 0.197 357 E C 0.960 177.556 176.600 -0.007 0.000 0.997 357 E CA 1.586 57.983 56.400 -0.005 0.000 0.810 357 E CB 0.009 29.709 29.700 -0.000 0.000 0.738 357 E HN 0.739 nan 8.360 nan 0.000 0.467 358 N N -0.136 118.559 118.700 -0.009 0.000 2.703 358 N HA 0.141 4.879 4.740 -0.004 0.000 0.283 358 N C -0.991 174.511 175.510 -0.014 0.000 1.851 358 N CA -0.309 52.736 53.050 -0.008 0.000 0.826 358 N CB 0.698 39.185 38.487 -0.000 0.000 1.239 358 N HN -0.102 nan 8.380 nan 0.000 0.495 359 E N 0.817 121.000 120.200 -0.030 0.000 2.314 359 E HA 0.214 4.561 4.350 -0.004 0.000 0.272 359 E C -1.113 175.438 176.600 -0.083 0.000 0.884 359 E CA -0.661 55.714 56.400 -0.042 0.000 0.753 359 E CB 1.881 31.557 29.700 -0.040 0.000 1.213 359 E HN 0.510 nan 8.360 nan 0.000 0.432 360 E N 2.744 122.886 120.200 -0.096 0.000 2.239 360 E HA 0.570 4.917 4.350 -0.004 0.000 0.261 360 E C -2.442 174.005 176.600 -0.255 0.000 1.016 360 E CA -2.360 53.904 56.400 -0.227 0.000 0.882 360 E CB 1.024 30.613 29.700 -0.183 0.000 1.190 360 E HN 0.170 nan 8.360 nan 0.000 0.415 361 P HA 0.119 nan 4.420 nan 0.000 0.269 361 P C -2.333 174.975 177.300 0.013 0.000 1.209 361 P CA -0.906 62.034 63.100 -0.266 0.000 0.776 361 P CB -0.063 31.382 31.700 -0.426 0.000 0.876 362 P HA 0.105 nan 4.420 nan 0.000 0.272 362 P C -0.712 176.618 177.300 0.049 0.000 1.230 362 P CA -0.228 62.889 63.100 0.029 0.000 0.788 362 P CB 0.785 32.477 31.700 -0.012 0.000 0.949 363 K N 3.132 123.454 120.400 -0.131 0.000 2.266 363 K HA 0.278 4.595 4.320 -0.004 0.000 0.274 363 K C -1.846 174.657 176.600 -0.161 0.000 1.090 363 K CA -2.026 54.070 56.287 -0.318 0.000 0.925 363 K CB -0.015 32.143 32.500 -0.570 0.000 1.225 363 K HN 0.346 nan 8.250 nan 0.000 0.458 364 P HA -0.097 nan 4.420 nan 0.000 0.266 364 P C -0.434 176.771 177.300 -0.158 0.000 1.195 364 P CA -0.495 62.542 63.100 -0.106 0.000 0.768 364 P CB 0.491 32.140 31.700 -0.084 0.000 0.838 365 L N 4.233 125.375 121.223 -0.135 0.000 2.453 365 L HA 0.162 4.500 4.340 -0.004 0.000 0.272 365 L C -0.284 176.475 176.870 -0.185 0.000 1.182 365 L CA 0.230 54.985 54.840 -0.142 0.000 0.858 365 L CB 0.457 42.452 42.059 -0.107 0.000 1.120 365 L HN 0.177 nan 8.230 nan 0.000 0.474 369 P HA 0.077 nan 4.420 nan 0.000 0.267 369 P C 0.378 177.767 177.300 0.148 0.000 1.200 369 P CA -0.092 63.056 63.100 0.081 0.000 0.772 369 P CB 0.391 32.127 31.700 0.061 0.000 0.855 370 I N -0.298 120.318 120.570 0.076 0.000 3.793 370 I HA 0.128 4.295 4.170 -0.004 0.000 0.315 370 I C 1.641 177.741 176.117 -0.028 0.000 1.275 370 I CA 0.211 61.476 61.300 -0.059 0.000 1.214 370 I CB -0.360 37.536 38.000 -0.172 0.000 1.018 370 I HN 0.206 nan 8.210 nan 0.000 0.439 371 K N 1.814 122.240 120.400 0.043 0.000 2.160 371 K HA -0.172 4.146 4.320 -0.004 0.000 0.206 371 K C 1.645 178.269 176.600 0.039 0.000 1.047 371 K CA 1.607 57.922 56.287 0.047 0.000 0.930 371 K CB 0.105 32.664 32.500 0.099 0.000 0.720 371 K HN 0.373 nan 8.250 nan 0.000 0.450 372 E N 0.488 120.725 120.200 0.062 0.000 2.427 372 E HA -0.016 4.331 4.350 -0.004 0.000 0.196 372 E C 0.389 177.020 176.600 0.052 0.000 1.028 372 E CA 0.307 56.746 56.400 0.065 0.000 0.864 372 E CB 0.051 29.807 29.700 0.094 0.000 0.813 372 E HN 0.406 nan 8.360 nan 0.000 0.514 373 I N 4.777 125.353 120.570 0.011 0.000 2.587 373 I HA 0.001 4.168 4.170 -0.004 0.000 0.284 373 I C -1.908 174.198 176.117 -0.018 0.000 1.134 373 I CA -1.322 59.967 61.300 -0.019 0.000 1.410 373 I CB 0.367 38.257 38.000 -0.184 0.000 1.392 373 I HN -0.256 nan 8.210 nan 0.000 0.545 374 P HA 0.034 nan 4.420 nan 0.000 0.274 374 P C 0.688 178.018 177.300 0.050 0.000 1.291 374 P CA -0.179 62.942 63.100 0.036 0.000 0.815 374 P CB 1.107 32.838 31.700 0.050 0.000 0.897 375 I N 4.634 125.214 120.570 0.016 0.000 2.264 375 I HA -0.272 3.895 4.170 -0.004 0.000 0.248 375 I C 2.155 178.347 176.117 0.124 0.000 1.111 375 I CA 1.833 63.158 61.300 0.041 0.000 1.382 375 I CB -0.368 37.618 38.000 -0.022 0.000 1.060 375 I HN 0.197 nan 8.210 nan 0.000 0.418 376 K N 0.076 120.521 120.400 0.075 0.000 2.009 376 K HA -0.256 4.061 4.320 -0.004 0.000 0.210 376 K C 2.175 178.818 176.600 0.071 0.000 1.049 376 K CA 2.069 58.394 56.287 0.064 0.000 0.929 376 K CB -0.310 32.211 32.500 0.035 0.000 0.714 376 K HN 0.372 nan 8.250 nan 0.000 0.440 377 E N -0.239 120.005 120.200 0.073 0.000 2.070 377 E HA -0.196 4.151 4.350 -0.004 0.000 0.197 377 E C 0.547 177.192 176.600 0.076 0.000 1.004 377 E CA 1.009 57.446 56.400 0.061 0.000 0.805 377 E CB -0.057 29.683 29.700 0.067 0.000 0.744 377 E HN 0.258 nan 8.360 nan 0.000 0.451 381 I N 1.489 121.937 120.570 -0.204 0.000 2.179 381 I HA -0.204 3.963 4.170 -0.004 0.000 0.242 381 I C 2.420 178.345 176.117 -0.320 0.000 1.088 381 I CA 1.029 62.187 61.300 -0.237 0.000 1.357 381 I CB -0.104 37.746 38.000 -0.250 0.000 1.051 381 I HN -0.071 nan 8.210 nan 0.000 0.409 382 V N 0.653 120.259 119.914 -0.513 0.000 2.287 382 V HA -0.304 3.813 4.120 -0.004 0.000 0.248 382 V C 2.404 178.319 176.094 -0.298 0.000 1.053 382 V CA 2.016 64.002 62.300 -0.523 0.000 1.027 382 V CB -0.647 30.677 31.823 -0.832 0.000 0.646 382 V HN 0.422 nan 8.190 nan 0.000 0.447 383 E N 0.086 120.142 120.200 -0.241 0.000 2.085 383 E HA -0.186 4.161 4.350 -0.004 0.000 0.194 383 E C 2.208 178.733 176.600 -0.126 0.000 0.994 383 E CA 1.329 57.638 56.400 -0.152 0.000 0.801 383 E CB -0.454 29.177 29.700 -0.116 0.000 0.743 383 E HN 0.641 nan 8.360 nan 0.000 0.453 384 G N -0.321 108.404 108.800 -0.126 0.000 2.744 384 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.211 384 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.211 384 G C 0.866 175.708 174.900 -0.095 0.000 1.143 384 G CA 0.413 45.454 45.100 -0.098 0.000 0.788 384 G HN 0.166 nan 8.290 nan 0.000 0.534 385 N N -0.877 117.752 118.700 -0.118 0.000 2.143 385 N HA 0.136 4.873 4.740 -0.004 0.000 0.222 385 N C -0.114 175.339 175.510 -0.096 0.000 1.264 385 N CA -0.196 52.793 53.050 -0.101 0.000 0.897 385 N CB 1.047 39.471 38.487 -0.105 0.000 1.092 385 N HN -0.030 nan 8.380 nan 0.000 0.516 386 S N 1.016 116.650 115.700 -0.109 0.000 2.499 386 S HA 0.066 4.533 4.470 -0.004 0.000 0.275 386 S C 1.025 175.589 174.600 -0.059 0.000 1.257 386 S CA -0.456 57.691 58.200 -0.089 0.000 1.050 386 S CB 0.901 64.038 63.200 -0.103 0.000 0.937 386 S HN 0.338 nan 8.310 nan 0.000 0.490 387 E N 1.443 121.615 120.200 -0.046 0.000 2.385 387 E HA -0.059 4.289 4.350 -0.004 0.000 0.194 387 E C 1.337 177.942 176.600 0.008 0.000 1.013 387 E CA 0.780 57.165 56.400 -0.025 0.000 0.866 387 E CB -0.219 29.463 29.700 -0.030 0.000 0.832 387 E HN 0.703 nan 8.360 nan 0.000 0.500 388 T N -0.959 113.599 114.554 0.008 0.000 3.040 388 T HA 0.134 4.482 4.350 -0.004 0.000 0.250 388 T C 0.569 175.359 174.700 0.150 0.000 1.058 388 T CA -0.544 61.614 62.100 0.097 0.000 0.988 388 T CB -0.066 68.746 68.868 -0.093 0.000 0.993 388 T HN 0.066 nan 8.240 nan 0.000 0.519 389 L N 2.356 123.610 121.223 0.052 0.000 2.477 389 L HA 0.521 4.858 4.340 -0.004 0.000 0.272 389 L C -0.949 175.921 176.870 -0.001 0.000 1.157 389 L CA -0.161 54.699 54.840 0.033 0.000 0.889 389 L CB -0.075 41.966 42.059 -0.029 0.000 1.158 389 L HN 0.265 nan 8.230 nan 0.000 0.473 390 L N 6.427 127.653 121.223 0.006 0.000 2.385 390 L HA 0.628 4.966 4.340 -0.004 0.000 0.273 390 L C -0.375 176.342 176.870 -0.254 0.000 0.990 390 L CA -0.383 54.367 54.840 -0.151 0.000 0.821 390 L CB 1.693 43.714 42.059 -0.064 0.000 1.279 390 L HN 0.607 nan 8.230 nan 0.000 0.412 391 R N 3.141 123.338 120.500 -0.505 0.000 2.740 391 R HA 0.682 5.020 4.340 -0.004 0.000 0.282 391 R C -1.614 174.209 176.300 -0.795 0.000 0.969 391 R CA -0.624 55.229 56.100 -0.412 0.000 0.918 391 R CB 2.015 32.188 30.300 -0.212 0.000 1.175 391 R HN 0.271 nan 8.270 nan 0.000 0.464 392 F N 1.116 120.954 119.950 -0.187 0.000 2.610 392 F HA 0.251 4.776 4.527 -0.003 0.000 0.355 392 F C 0.117 175.840 175.800 -0.128 0.000 1.140 392 F CA -0.755 57.028 58.000 -0.362 0.000 1.037 392 F CB 1.467 40.135 39.000 -0.553 0.000 1.287 392 F HN 0.659 nan 8.300 nan 0.000 0.457 393 E N 0.998 121.211 120.200 0.022 0.000 2.722 393 E HA -0.247 4.100 4.350 -0.004 0.000 0.265 393 E C -0.725 175.915 176.600 0.066 0.000 1.081 393 E CA 0.452 56.902 56.400 0.082 0.000 0.781 393 E CB -0.929 28.881 29.700 0.183 0.000 1.372 393 E HN 0.467 nan 8.360 nan 0.000 0.423 394 L N 0.000 121.241 121.223 0.031 0.000 2.949 394 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 394 L CA 0.000 54.859 54.840 0.032 0.000 0.813 394 L CB 0.000 42.097 42.059 0.064 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502