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 1gq2_1_F DATA FIRST_RESID 23 DATA SEQUENCE KKGYEVLRDP HLNKGXAFTL EERQQLNIHG LLPPCFLGQD AQVYSILKNF DATA SEQUENCE ERLTSDLDRY ILLXSLQDRN EKLFYKVLTS DIERFXPIVY TPTVGLACQH DATA SEQUENCE YGLAFRRPRG LFITIHDRGH IATXLQSWPE SVIKAIVVTD GERILGLGDL DATA SEQUENCE GCYGXGIPVG KLALYTACGG VKPHQCLPVX LDVGTDNETL LKDPLYIGLR DATA SEQUENCE HKRIRGQAYD DLLDEFXEAV TSRYGXNCLI QFEDFANANA FRLLHKYRNK DATA SEQUENCE YCTFNDDIQG TASVAVAGLL AALRITKNRL SDHTVLFQGA GEAALGIANL DATA SEQUENCE IVXAXQKEGV SKEEAIKRIW XVDSKGLIVK GRXASLTPEK EHFAHEHCXX DATA SEQUENCE EXKNLEDIVK DIKPTVLIGV AAIGGAFTQQ ILQDXAAFNK RPIIFALSNP DATA SEQUENCE TSKAECTAEQ LYKYTEGRGI FASGSPFDPV TLPSGQTLYP GQGNNSYVFP DATA SEQUENCE GVALGVISCG LKHIGDDVFL TTAEVIAQEV SEENLQEGRL YPPLVTIQQV DATA SEQUENCE SLKIAVRIAK EAYRNNTAST YPQPEDLEAF IRSQVYSTDY NCFVADSYTW DATA SEQUENCE PEEAXKVK 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.612 176.600 0.021 0.000 0.988 23 K CA 0.000 56.302 56.287 0.025 0.000 0.838 23 K CB 0.000 32.524 32.500 0.039 0.000 1.064 24 K N 0.756 121.130 120.400 -0.044 0.000 2.499 24 K HA 0.809 5.121 4.320 -0.013 0.000 0.277 24 K C -0.614 175.884 176.600 -0.170 0.000 1.025 24 K CA 0.044 56.285 56.287 -0.076 0.000 0.900 24 K CB 1.677 34.148 32.500 -0.048 0.000 1.494 24 K HN 0.939 nan 8.250 nan 0.000 0.442 25 G N -0.151 108.547 108.800 -0.171 0.000 2.660 25 G HA2 -0.278 3.675 3.960 -0.013 0.000 0.247 25 G HA3 -0.278 3.675 3.960 -0.013 0.000 0.247 25 G C 0.313 175.068 174.900 -0.242 0.000 1.328 25 G CA 0.257 45.230 45.100 -0.212 0.000 0.884 25 G HN 0.830 nan 8.290 nan 0.000 0.531 26 Y N -1.349 118.917 120.300 -0.057 0.000 2.384 26 Y HA 0.143 4.697 4.550 0.007 0.000 0.289 26 Y C 2.303 178.183 175.900 -0.034 0.000 1.152 26 Y CA 1.656 59.724 58.100 -0.053 0.000 1.258 26 Y CB -0.459 37.976 38.460 -0.041 0.000 0.979 26 Y HN 0.577 nan 8.280 nan 0.000 0.549 27 E N 1.056 120.895 120.200 -0.602 0.000 2.204 27 E HA -0.112 4.230 4.350 -0.013 0.000 0.195 27 E C 1.986 178.515 176.600 -0.117 0.000 0.990 27 E CA 1.192 57.397 56.400 -0.326 0.000 0.821 27 E CB -0.262 29.188 29.700 -0.417 0.000 0.750 27 E HN 0.438 nan 8.360 nan 0.000 0.477 28 V N 0.184 120.030 119.914 -0.114 0.000 2.453 28 V HA -0.187 3.925 4.120 -0.013 0.000 0.247 28 V C 2.153 178.260 176.094 0.022 0.000 1.048 28 V CA 1.238 63.521 62.300 -0.028 0.000 1.049 28 V CB -0.373 31.404 31.823 -0.077 0.000 0.672 28 V HN 0.283 nan 8.190 nan 0.000 0.457 29 L N -0.355 120.875 121.223 0.012 0.000 2.201 29 L HA -0.054 4.279 4.340 -0.013 0.000 0.212 29 L C 2.554 179.456 176.870 0.052 0.000 1.105 29 L CA 1.152 56.027 54.840 0.059 0.000 0.775 29 L CB -0.468 41.621 42.059 0.050 0.000 0.913 29 L HN 0.251 nan 8.230 nan 0.000 0.440 30 R N -0.788 119.740 120.500 0.046 0.000 2.276 30 R HA 0.050 4.383 4.340 -0.013 0.000 0.196 30 R C 0.124 176.444 176.300 0.033 0.000 0.961 30 R CA 0.172 56.296 56.100 0.040 0.000 1.024 30 R CB -0.150 30.182 30.300 0.053 0.000 0.940 30 R HN 0.147 nan 8.270 nan 0.000 0.480 31 D N 2.371 122.799 120.400 0.047 0.000 2.428 31 D HA 0.104 4.736 4.640 -0.013 0.000 0.221 31 D C -1.481 174.873 176.300 0.090 0.000 1.123 31 D CA -2.407 51.634 54.000 0.069 0.000 0.869 31 D CB 1.587 42.443 40.800 0.092 0.000 1.032 31 D HN -0.065 nan 8.370 nan 0.000 0.506 32 P HA -0.201 nan 4.420 nan 0.000 0.220 32 P C 1.268 178.640 177.300 0.120 0.000 1.144 32 P CA 0.980 64.124 63.100 0.072 0.000 0.800 32 P CB 0.146 31.870 31.700 0.039 0.000 0.772 33 H N -0.019 119.077 119.070 0.043 0.000 2.462 33 H HA 0.059 4.606 4.556 -0.015 0.000 0.292 33 H C 1.788 177.173 175.328 0.094 0.000 1.049 33 H CA 0.902 56.952 56.048 0.004 0.000 1.334 33 H CB 0.084 29.723 29.762 -0.206 0.000 1.404 33 H HN 0.132 nan 8.280 nan 0.000 0.544 34 L N -0.123 121.197 121.223 0.162 0.000 2.349 34 L HA 0.035 4.367 4.340 -0.013 0.000 0.200 34 L C 1.221 178.140 176.870 0.082 0.000 1.064 34 L CA 0.007 54.997 54.840 0.250 0.000 0.821 34 L CB -0.341 41.919 42.059 0.334 0.000 1.027 34 L HN 0.145 nan 8.230 nan 0.000 0.476 35 N N 1.872 120.603 118.700 0.051 0.000 2.223 35 N HA -0.130 4.603 4.740 -0.013 0.000 0.271 35 N C 0.309 175.638 175.510 -0.302 0.000 1.315 35 N CA 0.359 53.392 53.050 -0.029 0.000 0.835 35 N CB 0.557 39.059 38.487 0.026 0.000 1.066 35 N HN 0.258 nan 8.380 nan 0.000 0.486 36 K N 2.700 122.588 120.400 -0.852 0.000 2.373 36 K HA 0.132 4.445 4.320 -0.013 0.000 0.200 36 K C 0.888 177.043 176.600 -0.741 0.000 1.054 36 K CA 0.218 55.789 56.287 -1.195 0.000 1.065 36 K CB 0.617 31.872 32.500 -2.075 0.000 0.886 36 K HN 0.851 nan 8.250 nan 0.000 0.546 40 F N 2.449 122.327 119.950 -0.121 0.000 2.538 40 F HA 0.323 4.843 4.527 -0.011 0.000 0.371 40 F C 1.257 177.137 175.800 0.134 0.000 1.087 40 F CA 0.810 58.761 58.000 -0.082 0.000 1.250 40 F CB 0.936 39.861 39.000 -0.124 0.000 1.110 40 F HN 0.052 nan 8.300 nan 0.000 0.570 41 T N 4.985 119.726 114.554 0.312 0.000 2.898 41 T HA 0.011 4.354 4.350 -0.013 0.000 0.301 41 T C 1.136 175.960 174.700 0.206 0.000 1.049 41 T CA -0.624 61.589 62.100 0.188 0.000 1.095 41 T CB 1.020 69.925 68.868 0.061 0.000 0.976 41 T HN 0.532 nan 8.240 nan 0.000 0.539 42 L N 2.454 123.687 121.223 0.017 0.000 2.013 42 L HA -0.127 4.206 4.340 -0.013 0.000 0.212 42 L C 2.447 179.300 176.870 -0.028 0.000 1.073 42 L CA 2.066 56.960 54.840 0.090 0.000 0.753 42 L CB -0.737 41.217 42.059 -0.176 0.000 0.890 42 L HN 0.799 nan 8.230 nan 0.000 0.432 43 E N -0.118 120.047 120.200 -0.059 0.000 2.085 43 E HA -0.249 4.093 4.350 -0.013 0.000 0.194 43 E C 2.030 178.625 176.600 -0.007 0.000 0.994 43 E CA 1.951 58.324 56.400 -0.045 0.000 0.801 43 E CB -0.229 29.451 29.700 -0.033 0.000 0.743 43 E HN 0.679 nan 8.360 nan 0.000 0.453 44 E N -0.168 120.060 120.200 0.046 0.000 2.077 44 E HA -0.159 4.183 4.350 -0.013 0.000 0.193 44 E C 2.320 178.885 176.600 -0.058 0.000 0.989 44 E CA 1.027 57.465 56.400 0.062 0.000 0.800 44 E CB -0.125 29.696 29.700 0.200 0.000 0.746 44 E HN 0.225 nan 8.360 nan 0.000 0.452 45 R N 0.820 121.291 120.500 -0.048 0.000 2.096 45 R HA -0.141 4.191 4.340 -0.013 0.000 0.235 45 R C 2.419 178.686 176.300 -0.055 0.000 1.127 45 R CA 1.290 57.331 56.100 -0.098 0.000 0.968 45 R CB -0.196 30.152 30.300 0.080 0.000 0.861 45 R HN 0.278 nan 8.270 nan 0.000 0.440 46 Q N 0.474 120.232 119.800 -0.070 0.000 2.079 46 Q HA -0.176 4.156 4.340 -0.013 0.000 0.200 46 Q C 2.061 178.035 176.000 -0.044 0.000 0.974 46 Q CA 1.245 57.004 55.803 -0.074 0.000 0.840 46 Q CB -0.026 28.634 28.738 -0.129 0.000 0.898 46 Q HN 0.475 nan 8.270 nan 0.000 0.430 47 Q N 0.142 119.917 119.800 -0.042 0.000 2.245 47 Q HA 0.015 4.348 4.340 -0.013 0.000 0.201 47 Q C 1.796 177.776 176.000 -0.034 0.000 0.955 47 Q CA 0.555 56.342 55.803 -0.026 0.000 0.870 47 Q CB 0.261 28.997 28.738 -0.003 0.000 0.945 47 Q HN 0.363 nan 8.270 nan 0.000 0.461 48 L N 0.481 121.659 121.223 -0.074 0.000 2.591 48 L HA 0.040 4.372 4.340 -0.013 0.000 0.228 48 L C -0.057 176.751 176.870 -0.104 0.000 1.133 48 L CA -0.065 54.708 54.840 -0.112 0.000 0.880 48 L CB 0.029 41.931 42.059 -0.262 0.000 1.033 48 L HN 0.284 nan 8.230 nan 0.000 0.450 49 N N 1.013 119.675 118.700 -0.063 0.000 2.758 49 N HA -0.204 4.528 4.740 -0.013 0.000 0.248 49 N C 0.450 175.943 175.510 -0.028 0.000 1.076 49 N CA 1.241 54.275 53.050 -0.026 0.000 0.696 49 N CB -1.216 37.262 38.487 -0.016 0.000 0.979 49 N HN 0.568 nan 8.380 nan 0.000 0.550 50 I N -4.308 116.228 120.570 -0.057 0.000 4.160 50 I HA 0.185 4.347 4.170 -0.013 0.000 0.325 50 I C 0.477 176.585 176.117 -0.014 0.000 1.455 50 I CA -0.530 60.731 61.300 -0.065 0.000 1.142 50 I CB 0.124 38.013 38.000 -0.185 0.000 1.262 50 I HN -0.022 nan 8.210 nan 0.000 0.483 51 H N 2.618 121.646 119.070 -0.070 0.000 3.026 51 H HA 0.470 5.017 4.556 -0.015 0.000 0.289 51 H C 1.179 176.489 175.328 -0.031 0.000 1.022 51 H CA 1.133 57.159 56.048 -0.037 0.000 1.477 51 H CB 0.563 30.319 29.762 -0.010 0.000 1.510 51 H HN 0.555 nan 8.280 nan 0.000 0.535 52 G N 3.672 112.259 108.800 -0.356 0.000 2.231 52 G HA2 -0.219 3.734 3.960 -0.013 0.000 0.206 52 G HA3 -0.219 3.734 3.960 -0.013 0.000 0.206 52 G C 0.902 175.706 174.900 -0.160 0.000 0.996 52 G CA 0.201 45.114 45.100 -0.312 0.000 0.645 52 G HN 0.608 nan 8.290 nan 0.000 0.498 53 L N 0.332 121.491 121.223 -0.107 0.000 2.592 53 L HA 0.494 4.827 4.340 -0.013 0.000 0.227 53 L C 0.792 177.624 176.870 -0.063 0.000 1.127 53 L CA 0.404 55.203 54.840 -0.068 0.000 0.884 53 L CB 0.108 42.145 42.059 -0.036 0.000 1.065 53 L HN 0.144 nan 8.230 nan 0.000 0.457 54 L N 0.511 121.685 121.223 -0.082 0.000 2.381 54 L HA 0.477 4.809 4.340 -0.013 0.000 0.268 54 L C -2.096 174.701 176.870 -0.121 0.000 0.997 54 L CA -1.943 52.851 54.840 -0.077 0.000 0.818 54 L CB 2.199 44.230 42.059 -0.047 0.000 1.310 54 L HN -0.174 nan 8.230 nan 0.000 0.416 55 P HA 0.045 nan 4.420 nan 0.000 0.267 55 P C -2.324 174.853 177.300 -0.205 0.000 1.201 55 P CA -0.870 62.151 63.100 -0.131 0.000 0.775 55 P CB -0.280 31.361 31.700 -0.099 0.000 0.854 56 P HA 0.011 nan 4.420 nan 0.000 0.262 56 P C -0.209 176.888 177.300 -0.340 0.000 1.647 56 P CA 0.112 63.071 63.100 -0.235 0.000 0.865 56 P CB -0.786 30.856 31.700 -0.097 0.000 1.834 57 C N -0.627 118.372 119.300 -0.501 0.000 2.783 57 C HA 0.762 5.214 4.460 -0.013 0.000 0.312 57 C C -1.072 173.569 174.990 -0.580 0.000 1.182 57 C CA -1.233 57.536 59.018 -0.415 0.000 1.432 57 C CB 0.499 28.153 27.740 -0.143 0.000 1.933 57 C HN 0.090 nan 8.230 nan 0.000 0.473 58 F N 4.211 124.179 119.950 0.030 0.000 2.458 58 F HA 0.851 5.369 4.527 -0.014 0.000 0.336 58 F C -0.065 175.748 175.800 0.021 0.000 1.114 58 F CA -0.920 57.096 58.000 0.028 0.000 0.987 58 F CB 1.610 40.629 39.000 0.031 0.000 1.130 58 F HN 0.699 nan 8.300 nan 0.000 0.458 59 L N 0.266 121.589 121.223 0.168 0.000 2.415 59 L HA 1.030 5.362 4.340 -0.013 0.000 0.256 59 L C -0.154 176.783 176.870 0.112 0.000 1.010 59 L CA -1.197 53.713 54.840 0.116 0.000 0.826 59 L CB 0.885 42.989 42.059 0.075 0.000 1.405 59 L HN 0.642 nan 8.230 nan 0.000 0.410 60 G N -0.731 108.129 108.800 0.100 0.000 2.535 60 G HA2 0.408 4.360 3.960 -0.013 0.000 0.303 60 G HA3 0.408 4.360 3.960 -0.013 0.000 0.303 60 G C -0.000 174.970 174.900 0.117 0.000 1.237 60 G CA -0.446 44.721 45.100 0.112 0.000 0.986 60 G HN 0.743 nan 8.290 nan 0.000 0.494 61 Q N -0.845 119.016 119.800 0.102 0.000 2.135 61 Q HA -0.126 4.207 4.340 -0.013 0.000 0.204 61 Q C 1.808 177.825 176.000 0.028 0.000 0.981 61 Q CA 1.486 57.313 55.803 0.040 0.000 0.856 61 Q CB 0.028 28.694 28.738 -0.119 0.000 0.902 61 Q HN 0.531 nan 8.270 nan 0.000 0.425 62 D N 0.368 120.784 120.400 0.026 0.000 2.117 62 D HA -0.133 4.500 4.640 -0.013 0.000 0.197 62 D C 1.752 178.097 176.300 0.075 0.000 0.987 62 D CA 1.296 55.318 54.000 0.038 0.000 0.829 62 D CB -0.107 40.708 40.800 0.024 0.000 0.961 62 D HN 0.250 nan 8.370 nan 0.000 0.460 63 A N 0.827 123.687 122.820 0.067 0.000 1.930 63 A HA -0.217 4.096 4.320 -0.013 0.000 0.217 63 A C 2.143 179.806 177.584 0.132 0.000 1.175 63 A CA 1.338 53.426 52.037 0.085 0.000 0.627 63 A CB -0.557 18.477 19.000 0.057 0.000 0.815 63 A HN 0.213 nan 8.150 nan 0.000 0.443 64 Q N -0.470 119.390 119.800 0.099 0.000 2.079 64 Q HA -0.105 4.227 4.340 -0.013 0.000 0.200 64 Q C 2.092 178.134 176.000 0.070 0.000 0.974 64 Q CA 1.625 57.479 55.803 0.085 0.000 0.840 64 Q CB -0.335 28.454 28.738 0.085 0.000 0.898 64 Q HN 0.501 nan 8.270 nan 0.000 0.430 65 V N 0.151 120.100 119.914 0.059 0.000 2.407 65 V HA -0.271 3.841 4.120 -0.013 0.000 0.248 65 V C 1.880 178.009 176.094 0.059 0.000 1.055 65 V CA 1.748 64.060 62.300 0.021 0.000 1.049 65 V CB -0.702 31.125 31.823 0.006 0.000 0.662 65 V HN 0.378 nan 8.190 nan 0.000 0.455 66 Y N 1.758 122.063 120.300 0.007 0.000 2.181 66 Y HA -0.253 4.289 4.550 -0.013 0.000 0.288 66 Y C 2.731 178.649 175.900 0.031 0.000 1.146 66 Y CA 1.862 59.976 58.100 0.023 0.000 1.164 66 Y CB -0.284 38.189 38.460 0.023 0.000 0.982 66 Y HN 0.257 nan 8.280 nan 0.000 0.515 67 S N 0.477 116.221 115.700 0.072 0.000 2.368 67 S HA -0.173 4.289 4.470 -0.013 0.000 0.225 67 S C 1.935 176.507 174.600 -0.046 0.000 1.030 67 S CA 1.429 59.631 58.200 0.003 0.000 0.999 67 S CB -0.400 62.838 63.200 0.063 0.000 0.844 67 S HN 0.396 nan 8.310 nan 0.000 0.459 68 I N 1.947 122.501 120.570 -0.026 0.000 2.226 68 I HA -0.122 4.040 4.170 -0.013 0.000 0.245 68 I C 2.196 178.316 176.117 0.004 0.000 1.100 68 I CA 1.229 62.517 61.300 -0.020 0.000 1.374 68 I CB -1.443 36.520 38.000 -0.063 0.000 1.057 68 I HN 0.286 nan 8.210 nan 0.000 0.413 69 L N 0.211 121.405 121.223 -0.048 0.000 2.093 69 L HA -0.190 4.142 4.340 -0.013 0.000 0.208 69 L C 2.576 179.440 176.870 -0.010 0.000 1.085 69 L CA 1.083 55.927 54.840 0.006 0.000 0.755 69 L CB -0.638 41.393 42.059 -0.046 0.000 0.904 69 L HN 0.173 nan 8.230 nan 0.000 0.435 70 K N 0.038 120.332 120.400 -0.175 0.000 2.097 70 K HA -0.103 4.209 4.320 -0.013 0.000 0.206 70 K C 1.767 178.352 176.600 -0.025 0.000 1.049 70 K CA 0.996 57.196 56.287 -0.146 0.000 0.933 70 K CB -0.604 31.763 32.500 -0.221 0.000 0.717 70 K HN 0.370 nan 8.250 nan 0.000 0.442 71 N N 0.294 118.998 118.700 0.007 0.000 2.216 71 N HA -0.111 4.621 4.740 -0.013 0.000 0.183 71 N C 1.775 177.330 175.510 0.076 0.000 1.017 71 N CA 0.701 53.771 53.050 0.033 0.000 0.861 71 N CB -0.235 38.273 38.487 0.035 0.000 0.986 71 N HN 0.099 nan 8.380 nan 0.000 0.428 72 F N 2.459 122.408 119.950 -0.002 0.000 2.084 72 F HA -0.098 4.421 4.527 -0.013 0.000 0.296 72 F C 2.311 178.133 175.800 0.037 0.000 1.111 72 F CA 1.358 59.386 58.000 0.047 0.000 1.224 72 F CB -0.186 38.888 39.000 0.123 0.000 0.991 72 F HN -0.011 nan 8.300 nan 0.000 0.471 73 E N 0.173 120.495 120.200 0.204 0.000 2.086 73 E HA -0.315 4.027 4.350 -0.013 0.000 0.200 73 E C 2.128 178.717 176.600 -0.020 0.000 1.012 73 E CA 1.986 58.441 56.400 0.091 0.000 0.812 73 E CB -0.326 29.419 29.700 0.076 0.000 0.743 73 E HN 0.532 nan 8.360 nan 0.000 0.453 74 R N 0.908 121.392 120.500 -0.027 0.000 2.237 74 R HA -0.013 4.319 4.340 -0.013 0.000 0.219 74 R C 0.753 177.008 176.300 -0.075 0.000 1.080 74 R CA 0.299 56.374 56.100 -0.042 0.000 0.995 74 R CB -0.575 29.708 30.300 -0.027 0.000 0.875 74 R HN 0.070 nan 8.270 nan 0.000 0.462 75 L N 2.055 123.199 121.223 -0.133 0.000 2.452 75 L HA 0.102 4.434 4.340 -0.013 0.000 0.267 75 L C 0.690 177.474 176.870 -0.143 0.000 1.188 75 L CA 0.094 54.841 54.840 -0.156 0.000 0.821 75 L CB 1.070 42.983 42.059 -0.244 0.000 1.102 75 L HN 0.225 nan 8.230 nan 0.000 0.470 76 T N -2.903 111.588 114.554 -0.105 0.000 3.380 76 T HA 0.266 4.609 4.350 -0.013 0.000 0.289 76 T C -0.027 174.632 174.700 -0.069 0.000 1.012 76 T CA -0.447 61.606 62.100 -0.079 0.000 0.944 76 T CB 0.204 69.040 68.868 -0.052 0.000 1.172 76 T HN 0.463 nan 8.240 nan 0.000 0.502 77 S N -0.460 115.189 115.700 -0.084 0.000 2.535 77 S HA 0.349 4.811 4.470 -0.013 0.000 0.272 77 S C -0.286 174.283 174.600 -0.052 0.000 1.149 77 S CA -0.553 57.613 58.200 -0.057 0.000 0.888 77 S CB 1.539 64.710 63.200 -0.048 0.000 1.110 77 S HN 0.086 nan 8.310 nan 0.000 0.463 78 D N 2.149 122.539 120.400 -0.017 0.000 2.144 78 D HA -0.088 4.544 4.640 -0.013 0.000 0.199 78 D C 1.847 178.189 176.300 0.069 0.000 0.984 78 D CA 1.000 55.015 54.000 0.025 0.000 0.834 78 D CB -0.026 40.799 40.800 0.042 0.000 0.955 78 D HN 0.427 nan 8.370 nan 0.000 0.465 79 L N 1.457 122.706 121.223 0.044 0.000 2.046 79 L HA -0.157 4.176 4.340 -0.013 0.000 0.208 79 L C 1.488 178.422 176.870 0.107 0.000 1.077 79 L CA 1.801 56.685 54.840 0.073 0.000 0.747 79 L CB -0.451 41.609 42.059 0.002 0.000 0.896 79 L HN -0.124 nan 8.230 nan 0.000 0.432 80 D N -0.689 119.728 120.400 0.028 0.000 2.144 80 D HA -0.151 4.481 4.640 -0.013 0.000 0.200 80 D C 2.208 178.509 176.300 0.002 0.000 0.978 80 D CA 1.037 55.038 54.000 0.002 0.000 0.833 80 D CB -0.030 40.741 40.800 -0.049 0.000 0.961 80 D HN 0.459 nan 8.370 nan 0.000 0.470 81 R N -0.224 120.263 120.500 -0.021 0.000 2.092 81 R HA -0.129 4.203 4.340 -0.013 0.000 0.231 81 R C 2.305 178.729 176.300 0.208 0.000 1.119 81 R CA 0.628 56.713 56.100 -0.025 0.000 0.970 81 R CB -0.506 29.698 30.300 -0.159 0.000 0.864 81 R HN 0.273 nan 8.270 nan 0.000 0.440 82 Y N 2.035 122.396 120.300 0.103 0.000 2.070 82 Y HA -0.202 4.341 4.550 -0.012 0.000 0.279 82 Y C 2.124 178.067 175.900 0.073 0.000 1.134 82 Y CA 1.490 59.663 58.100 0.122 0.000 1.113 82 Y CB -0.389 38.128 38.460 0.094 0.000 0.981 82 Y HN -0.143 nan 8.280 nan 0.000 0.487 83 I N -0.209 120.421 120.570 0.101 0.000 2.185 83 I HA -0.343 3.819 4.170 -0.013 0.000 0.246 83 I C 2.401 178.456 176.117 -0.103 0.000 1.088 83 I CA 1.542 62.818 61.300 -0.039 0.000 1.347 83 I CB -0.620 37.399 38.000 0.032 0.000 1.041 83 I HN 0.369 nan 8.210 nan 0.000 0.415 84 L N 0.691 121.899 121.223 -0.026 0.000 1.989 84 L HA -0.125 4.208 4.340 -0.013 0.000 0.211 84 L C 1.386 178.240 176.870 -0.026 0.000 1.071 84 L CA 1.737 56.574 54.840 -0.004 0.000 0.749 84 L CB -0.430 41.672 42.059 0.071 0.000 0.890 84 L HN 0.021 nan 8.230 nan 0.000 0.431 88 L N 2.177 123.270 121.223 -0.216 0.000 2.056 88 L HA 0.006 4.339 4.340 -0.013 0.000 0.207 88 L C 2.390 179.091 176.870 -0.283 0.000 1.078 88 L CA 1.883 56.630 54.840 -0.154 0.000 0.749 88 L CB -0.322 41.719 42.059 -0.031 0.000 0.901 88 L HN 0.425 nan 8.230 nan 0.000 0.433 89 Q N -0.419 118.974 119.800 -0.678 0.000 2.170 89 Q HA -0.237 4.095 4.340 -0.013 0.000 0.203 89 Q C 1.071 176.830 176.000 -0.402 0.000 0.976 89 Q CA 1.803 57.054 55.803 -0.921 0.000 0.858 89 Q CB 0.155 27.983 28.738 -1.517 0.000 0.907 89 Q HN 0.523 nan 8.270 nan 0.000 0.433 90 D N -0.963 119.254 120.400 -0.305 0.000 2.349 90 D HA -0.016 4.616 4.640 -0.013 0.000 0.215 90 D C 1.367 177.603 176.300 -0.105 0.000 1.016 90 D CA 0.424 54.319 54.000 -0.175 0.000 0.870 90 D CB 0.185 40.880 40.800 -0.175 0.000 0.917 90 D HN 0.233 nan 8.370 nan 0.000 0.524 91 R N -0.011 120.427 120.500 -0.104 0.000 2.167 91 R HA 0.163 4.495 4.340 -0.013 0.000 0.195 91 R C 0.029 176.318 176.300 -0.017 0.000 1.027 91 R CA 0.143 56.212 56.100 -0.051 0.000 1.114 91 R CB 0.609 30.877 30.300 -0.053 0.000 1.075 91 R HN -0.072 nan 8.270 nan 0.000 0.538 92 N N 1.107 119.801 118.700 -0.010 0.000 2.607 92 N HA -0.001 4.732 4.740 -0.013 0.000 0.271 92 N C -0.024 175.545 175.510 0.098 0.000 1.142 92 N CA -0.145 52.933 53.050 0.047 0.000 0.810 92 N CB 1.278 39.798 38.487 0.056 0.000 1.306 92 N HN 0.146 nan 8.380 nan 0.000 0.536 93 E N 2.416 122.694 120.200 0.129 0.000 2.026 93 E HA -0.289 4.053 4.350 -0.013 0.000 0.206 93 E C 1.042 177.837 176.600 0.325 0.000 1.028 93 E CA 1.543 58.082 56.400 0.231 0.000 0.845 93 E CB 0.230 30.090 29.700 0.267 0.000 0.772 93 E HN 0.471 nan 8.360 nan 0.000 0.462 94 K N 0.661 121.236 120.400 0.292 0.000 2.020 94 K HA -0.182 4.130 4.320 -0.013 0.000 0.212 94 K C 2.196 178.844 176.600 0.080 0.000 1.050 94 K CA 0.813 57.221 56.287 0.201 0.000 0.929 94 K CB -0.903 31.603 32.500 0.011 0.000 0.714 94 K HN 0.309 nan 8.250 nan 0.000 0.443 95 L N 0.592 121.863 121.223 0.080 0.000 2.079 95 L HA -0.189 4.144 4.340 -0.013 0.000 0.210 95 L C 2.285 179.152 176.870 -0.005 0.000 1.081 95 L CA 1.570 56.423 54.840 0.022 0.000 0.752 95 L CB -0.667 41.447 42.059 0.091 0.000 0.896 95 L HN 0.057 nan 8.230 nan 0.000 0.433 96 F N 0.320 120.178 119.950 -0.153 0.000 2.075 96 F HA -0.270 4.250 4.527 -0.012 0.000 0.297 96 F C 2.295 177.887 175.800 -0.348 0.000 1.113 96 F CA 1.715 59.528 58.000 -0.312 0.000 1.218 96 F CB -0.951 37.784 39.000 -0.441 0.000 0.984 96 F HN 0.075 nan 8.300 nan 0.000 0.472 97 Y N -0.151 120.032 120.300 -0.194 0.000 2.439 97 Y HA -0.132 4.409 4.550 -0.015 0.000 0.292 97 Y C 2.298 178.075 175.900 -0.205 0.000 1.130 97 Y CA 1.059 58.995 58.100 -0.273 0.000 1.254 97 Y CB -0.381 38.081 38.460 0.003 0.000 1.000 97 Y HN 0.020 nan 8.280 nan 0.000 0.554 98 K N 0.403 120.769 120.400 -0.056 0.000 2.103 98 K HA -0.079 4.233 4.320 -0.013 0.000 0.204 98 K C 1.824 178.323 176.600 -0.167 0.000 1.052 98 K CA 1.081 57.309 56.287 -0.097 0.000 0.945 98 K CB -0.655 31.765 32.500 -0.133 0.000 0.722 98 K HN 0.121 nan 8.250 nan 0.000 0.443 99 V N 0.978 120.724 119.914 -0.281 0.000 2.270 99 V HA -0.210 3.902 4.120 -0.013 0.000 0.245 99 V C 2.321 178.109 176.094 -0.510 0.000 1.043 99 V CA 1.703 63.741 62.300 -0.436 0.000 1.014 99 V CB -0.380 31.092 31.823 -0.586 0.000 0.645 99 V HN 0.270 nan 8.190 nan 0.000 0.447 100 L N 0.553 121.449 121.223 -0.544 0.000 2.013 100 L HA -0.213 4.120 4.340 -0.013 0.000 0.212 100 L C 2.669 179.509 176.870 -0.050 0.000 1.073 100 L CA 2.324 56.974 54.840 -0.316 0.000 0.753 100 L CB -1.047 40.777 42.059 -0.393 0.000 0.890 100 L HN 0.598 nan 8.230 nan 0.000 0.432 101 T N -4.117 110.397 114.554 -0.067 0.000 3.113 101 T HA -0.076 4.267 4.350 -0.013 0.000 0.263 101 T C 1.883 176.587 174.700 0.006 0.000 1.143 101 T CA 0.790 62.883 62.100 -0.013 0.000 1.090 101 T CB -0.219 68.644 68.868 -0.008 0.000 0.922 101 T HN 0.428 nan 8.240 nan 0.000 0.521 102 S N 0.637 116.343 115.700 0.009 0.000 2.414 102 S HA -0.022 4.440 4.470 -0.013 0.000 0.227 102 S C 0.881 175.535 174.600 0.089 0.000 1.022 102 S CA 0.732 58.953 58.200 0.037 0.000 0.958 102 S CB -0.119 63.095 63.200 0.023 0.000 0.797 102 S HN 0.486 nan 8.310 nan 0.000 0.493 103 D N -0.309 120.194 120.400 0.172 0.000 3.285 103 D HA 0.209 4.841 4.640 -0.013 0.000 0.273 103 D C 0.340 176.674 176.300 0.056 0.000 1.295 103 D CA -0.380 53.671 54.000 0.085 0.000 0.762 103 D CB 0.017 40.834 40.800 0.029 0.000 1.379 103 D HN 0.167 nan 8.370 nan 0.000 0.612 104 I N 1.315 121.916 120.570 0.052 0.000 2.315 104 I HA -0.175 3.988 4.170 -0.013 0.000 0.251 104 I C 1.847 177.947 176.117 -0.028 0.000 1.125 104 I CA 1.698 63.014 61.300 0.027 0.000 1.392 104 I CB 0.061 38.055 38.000 -0.011 0.000 1.065 104 I HN 0.330 nan 8.210 nan 0.000 0.424 105 E N -0.473 119.693 120.200 -0.057 0.000 2.274 105 E HA -0.196 4.146 4.350 -0.013 0.000 0.194 105 E C 2.322 178.850 176.600 -0.121 0.000 0.996 105 E CA 0.433 56.797 56.400 -0.059 0.000 0.840 105 E CB -0.007 29.677 29.700 -0.026 0.000 0.772 105 E HN 0.410 nan 8.360 nan 0.000 0.491 106 R N -0.915 119.423 120.500 -0.271 0.000 2.112 106 R HA 0.073 4.405 4.340 -0.013 0.000 0.216 106 R C 0.089 176.042 176.300 -0.579 0.000 1.080 106 R CA 0.235 56.033 56.100 -0.503 0.000 0.996 106 R CB 0.210 29.990 30.300 -0.867 0.000 0.902 106 R HN -0.023 nan 8.270 nan 0.000 0.449 110 I N -0.328 120.392 120.570 0.249 0.000 2.429 110 I HA 0.019 4.181 4.170 -0.013 0.000 0.247 110 I C 1.998 178.352 176.117 0.395 0.000 1.099 110 I CA 0.813 62.313 61.300 0.335 0.000 1.422 110 I CB -0.886 37.384 38.000 0.449 0.000 1.112 110 I HN -0.120 nan 8.210 nan 0.000 0.430 111 V N -0.637 119.499 119.914 0.369 0.000 2.951 111 V HA -0.106 4.006 4.120 -0.013 0.000 0.255 111 V C 1.105 177.455 176.094 0.426 0.000 1.088 111 V CA 0.935 63.472 62.300 0.396 0.000 1.109 111 V CB -0.008 32.013 31.823 0.330 0.000 0.724 111 V HN 0.335 nan 8.190 nan 0.000 0.471 112 Y N -0.036 120.380 120.300 0.193 0.000 3.175 112 Y HA 0.444 4.986 4.550 -0.013 0.000 0.313 112 Y C 0.896 176.851 175.900 0.092 0.000 1.525 112 Y CA -0.691 57.493 58.100 0.140 0.000 0.992 112 Y CB 0.787 39.318 38.460 0.118 0.000 1.347 112 Y HN -0.092 nan 8.280 nan 0.000 0.691 113 T N 4.709 119.087 114.554 -0.293 0.000 2.930 113 T HA 0.128 4.470 4.350 -0.013 0.000 0.306 113 T C -2.023 172.664 174.700 -0.022 0.000 1.045 113 T CA -0.601 61.373 62.100 -0.210 0.000 1.134 113 T CB 0.757 69.453 68.868 -0.288 0.000 0.961 113 T HN 0.467 nan 8.240 nan 0.000 0.545 114 P HA 0.066 nan 4.420 nan 0.000 0.245 114 P C 1.265 178.534 177.300 -0.052 0.000 1.199 114 P CA 0.345 63.398 63.100 -0.077 0.000 0.807 114 P CB 0.076 31.727 31.700 -0.082 0.000 1.002 115 T N 0.487 115.043 114.554 0.004 0.000 2.803 115 T HA -0.113 4.229 4.350 -0.013 0.000 0.269 115 T C 1.833 176.493 174.700 -0.067 0.000 1.052 115 T CA 1.085 63.193 62.100 0.013 0.000 1.136 115 T CB -0.995 67.946 68.868 0.121 0.000 0.864 115 T HN -0.085 nan 8.240 nan 0.000 0.467 116 V N 1.368 121.258 119.914 -0.039 0.000 2.490 116 V HA -0.053 4.060 4.120 -0.013 0.000 0.250 116 V C 2.504 178.498 176.094 -0.166 0.000 1.061 116 V CA 2.112 64.358 62.300 -0.091 0.000 1.064 116 V CB -0.925 30.893 31.823 -0.009 0.000 0.670 116 V HN 0.588 nan 8.190 nan 0.000 0.461 117 G N -0.479 108.235 108.800 -0.142 0.000 2.403 117 G HA2 -0.169 3.783 3.960 -0.013 0.000 0.216 117 G HA3 -0.169 3.783 3.960 -0.013 0.000 0.216 117 G C 1.524 176.344 174.900 -0.133 0.000 1.154 117 G CA 0.827 45.847 45.100 -0.133 0.000 0.784 117 G HN 0.442 nan 8.290 nan 0.000 0.538 118 L N 1.206 122.358 121.223 -0.118 0.000 2.056 118 L HA 0.079 4.411 4.340 -0.013 0.000 0.207 118 L C 2.899 179.702 176.870 -0.112 0.000 1.078 118 L CA 2.265 57.058 54.840 -0.078 0.000 0.749 118 L CB -1.086 40.964 42.059 -0.015 0.000 0.901 118 L HN 0.289 nan 8.230 nan 0.000 0.433 119 A N -0.604 122.056 122.820 -0.266 0.000 1.902 119 A HA -0.240 4.073 4.320 -0.013 0.000 0.217 119 A C 2.469 179.965 177.584 -0.147 0.000 1.181 119 A CA 1.766 53.561 52.037 -0.403 0.000 0.623 119 A CB -1.294 16.969 19.000 -1.228 0.000 0.818 119 A HN 0.614 nan 8.150 nan 0.000 0.443 120 C N -0.848 118.354 119.300 -0.164 0.000 2.425 120 C HA -0.135 4.317 4.460 -0.013 0.000 0.277 120 C C 2.843 177.775 174.990 -0.097 0.000 1.280 120 C CA 1.250 60.185 59.018 -0.139 0.000 1.744 120 C CB -1.428 26.223 27.740 -0.148 0.000 1.989 120 C HN 0.670 nan 8.230 nan 0.000 0.491 121 Q N -0.839 118.863 119.800 -0.163 0.000 2.291 121 Q HA -0.101 4.231 4.340 -0.013 0.000 0.206 121 Q C 0.718 176.466 176.000 -0.420 0.000 0.976 121 Q CA 0.957 56.609 55.803 -0.252 0.000 0.875 121 Q CB -0.024 28.459 28.738 -0.426 0.000 0.927 121 Q HN 0.787 nan 8.270 nan 0.000 0.450 122 H N -1.966 117.042 119.070 -0.103 0.000 2.549 122 H HA 0.057 4.606 4.556 -0.013 0.000 0.253 122 H C 0.151 175.308 175.328 -0.285 0.000 1.170 122 H CA -0.357 55.603 56.048 -0.147 0.000 0.943 122 H CB 0.206 29.924 29.762 -0.072 0.000 1.849 122 H HN 0.224 nan 8.280 nan 0.000 0.603 123 Y N 1.776 121.646 120.300 -0.716 0.000 2.207 123 Y HA -0.145 4.397 4.550 -0.013 0.000 0.287 123 Y C 2.451 178.108 175.900 -0.405 0.000 1.156 123 Y CA 1.813 59.570 58.100 -0.572 0.000 1.182 123 Y CB -0.204 37.904 38.460 -0.587 0.000 0.979 123 Y HN 0.355 nan 8.280 nan 0.000 0.521 124 G N -0.256 108.185 108.800 -0.597 0.000 2.418 124 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.217 124 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.217 124 G C 1.643 176.541 174.900 -0.003 0.000 1.158 124 G CA 0.846 45.921 45.100 -0.042 0.000 0.771 124 G HN 0.396 nan 8.290 nan 0.000 0.545 125 L N 0.966 122.186 121.223 -0.005 0.000 2.131 125 L HA 0.215 4.547 4.340 -0.013 0.000 0.206 125 L C 2.811 179.684 176.870 0.006 0.000 1.087 125 L CA 2.029 56.881 54.840 0.020 0.000 0.767 125 L CB -0.913 41.162 42.059 0.026 0.000 0.917 125 L HN 0.287 nan 8.230 nan 0.000 0.441 126 A N -0.848 121.961 122.820 -0.019 0.000 2.119 126 A HA -0.112 4.200 4.320 -0.013 0.000 0.216 126 A C 1.026 178.568 177.584 -0.070 0.000 1.152 126 A CA -0.343 51.687 52.037 -0.011 0.000 0.708 126 A CB -0.700 18.329 19.000 0.049 0.000 0.805 126 A HN 0.369 nan 8.150 nan 0.000 0.460 127 F N 0.772 120.553 119.950 -0.281 0.000 2.629 127 F HA 0.118 4.636 4.527 -0.014 0.000 0.377 127 F C 1.349 177.054 175.800 -0.159 0.000 1.101 127 F CA 0.549 58.370 58.000 -0.300 0.000 1.301 127 F CB 0.600 39.430 39.000 -0.283 0.000 1.062 127 F HN 0.063 nan 8.300 nan 0.000 0.583 128 R N 3.348 123.568 120.500 -0.466 0.000 4.019 128 R HA 0.291 4.623 4.340 -0.013 0.000 0.140 128 R C -0.189 175.933 176.300 -0.297 0.000 1.486 128 R CA -0.089 55.881 56.100 -0.217 0.000 1.119 128 R CB 0.080 30.261 30.300 -0.199 0.000 1.357 128 R HN 0.460 nan 8.270 nan 0.000 0.449 129 R N 2.397 122.624 120.500 -0.456 0.000 2.589 129 R HA 0.447 4.780 4.340 -0.013 0.000 0.293 129 R C -2.199 173.800 176.300 -0.501 0.000 0.963 129 R CA -1.757 54.161 56.100 -0.303 0.000 0.905 129 R CB 1.674 31.869 30.300 -0.174 0.000 1.144 129 R HN 0.175 nan 8.270 nan 0.000 0.459 130 P HA 0.233 nan 4.420 nan 0.000 0.274 130 P C -1.001 176.365 177.300 0.110 0.000 1.237 130 P CA -0.387 62.772 63.100 0.098 0.000 0.793 130 P CB 1.223 33.163 31.700 0.400 0.000 0.977 131 R N 0.526 121.174 120.500 0.248 0.000 2.584 131 R HA 0.579 4.911 4.340 -0.013 0.000 0.276 131 R C -0.551 175.909 176.300 0.268 0.000 1.046 131 R CA 0.138 56.372 56.100 0.223 0.000 0.906 131 R CB 1.078 31.438 30.300 0.099 0.000 1.215 131 R HN 0.875 nan 8.270 nan 0.000 0.449 132 G N 2.130 111.128 108.800 0.330 0.000 2.710 132 G HA2 -0.123 3.830 3.960 -0.013 0.000 0.668 132 G HA3 -0.123 3.830 3.960 -0.013 0.000 0.668 132 G C -1.622 173.354 174.900 0.127 0.000 1.320 132 G CA -0.440 44.708 45.100 0.079 0.000 0.860 132 G HN 0.589 nan 8.290 nan 0.000 0.538 133 L N -0.157 120.969 121.223 -0.161 0.000 2.282 133 L HA 0.733 5.066 4.340 -0.013 0.000 0.288 133 L C -0.590 176.175 176.870 -0.175 0.000 1.033 133 L CA -0.874 53.957 54.840 -0.015 0.000 0.807 133 L CB 0.884 42.895 42.059 -0.081 0.000 1.209 133 L HN 0.453 nan 8.230 nan 0.000 0.423 134 F N 5.623 125.606 119.950 0.055 0.000 2.361 134 F HA 0.453 4.971 4.527 -0.015 0.000 0.364 134 F C 0.238 176.036 175.800 -0.003 0.000 1.117 134 F CA -0.327 57.680 58.000 0.011 0.000 1.071 134 F CB 1.043 40.065 39.000 0.036 0.000 1.188 134 F HN 0.194 nan 8.300 nan 0.000 0.464 135 I N 2.967 123.576 120.570 0.064 0.000 2.404 135 I HA 0.375 4.537 4.170 -0.013 0.000 0.293 135 I C 0.014 176.132 176.117 0.002 0.000 0.992 135 I CA -0.357 60.959 61.300 0.026 0.000 1.149 135 I CB 1.966 39.928 38.000 -0.063 0.000 1.315 135 I HN 0.448 nan 8.210 nan 0.000 0.446 136 T N 5.208 119.780 114.554 0.030 0.000 2.952 136 T HA 0.250 4.593 4.350 -0.013 0.000 0.286 136 T C 0.956 175.629 174.700 -0.045 0.000 1.024 136 T CA -0.368 61.729 62.100 -0.005 0.000 1.029 136 T CB 2.061 70.957 68.868 0.046 0.000 1.094 136 T HN 0.497 nan 8.240 nan 0.000 0.515 137 I N 1.149 121.634 120.570 -0.140 0.000 2.567 137 I HA -0.133 4.029 4.170 -0.013 0.000 0.257 137 I C 1.596 177.654 176.117 -0.099 0.000 1.184 137 I CA 1.696 62.909 61.300 -0.144 0.000 1.451 137 I CB -0.181 37.710 38.000 -0.182 0.000 1.089 137 I HN 0.598 nan 8.210 nan 0.000 0.441 138 H N 0.037 119.162 119.070 0.092 0.000 2.547 138 H HA 0.171 4.719 4.556 -0.013 0.000 0.266 138 H C 0.518 175.898 175.328 0.086 0.000 0.988 138 H CA 0.497 56.593 56.048 0.080 0.000 1.147 138 H CB -0.288 29.517 29.762 0.072 0.000 1.365 138 H HN 0.441 nan 8.280 nan 0.000 0.589 139 D N 0.609 121.109 120.400 0.165 0.000 2.424 139 D HA 0.038 4.671 4.640 -0.013 0.000 0.220 139 D C 0.625 177.044 176.300 0.199 0.000 1.150 139 D CA -0.189 53.917 54.000 0.176 0.000 0.831 139 D CB 0.777 41.659 40.800 0.136 0.000 0.981 139 D HN 0.156 nan 8.370 nan 0.000 0.500 140 R N 0.075 120.668 120.500 0.156 0.000 2.583 140 R HA 0.183 4.515 4.340 -0.013 0.000 0.274 140 R C 1.322 177.678 176.300 0.093 0.000 0.998 140 R CA 1.244 57.408 56.100 0.107 0.000 1.081 140 R CB 0.234 30.584 30.300 0.084 0.000 0.940 140 R HN 0.243 nan 8.270 nan 0.000 0.413 141 G N 2.274 111.066 108.800 -0.014 0.000 2.176 141 G HA2 -0.260 3.692 3.960 -0.013 0.000 0.253 141 G HA3 -0.260 3.692 3.960 -0.013 0.000 0.253 141 G C 0.306 174.938 174.900 -0.447 0.000 0.979 141 G CA 0.229 45.203 45.100 -0.210 0.000 0.641 141 G HN 0.797 nan 8.290 nan 0.000 0.530 142 H N -0.955 118.139 119.070 0.040 0.000 3.052 142 H HA 0.307 4.855 4.556 -0.013 0.000 0.257 142 H C 2.298 177.653 175.328 0.045 0.000 1.193 142 H CA 0.061 56.133 56.048 0.040 0.000 1.072 142 H CB 0.316 30.105 29.762 0.045 0.000 1.685 142 H HN 0.403 nan 8.280 nan 0.000 0.630 143 I N 1.140 121.781 120.570 0.120 0.000 2.163 143 I HA -0.265 3.897 4.170 -0.013 0.000 0.243 143 I C 2.777 178.937 176.117 0.071 0.000 1.085 143 I CA 1.365 62.730 61.300 0.109 0.000 1.347 143 I CB -0.188 37.880 38.000 0.113 0.000 1.044 143 I HN 0.172 nan 8.210 nan 0.000 0.408 144 A N 0.168 123.001 122.820 0.023 0.000 1.903 144 A HA -0.193 4.120 4.320 -0.013 0.000 0.219 144 A C 1.723 179.318 177.584 0.018 0.000 1.191 144 A CA 2.059 54.086 52.037 -0.017 0.000 0.638 144 A CB -1.235 17.744 19.000 -0.036 0.000 0.823 144 A HN 0.421 nan 8.150 nan 0.000 0.451 148 Q N 0.650 120.523 119.800 0.122 0.000 2.167 148 Q HA -0.069 4.263 4.340 -0.013 0.000 0.202 148 Q C 1.893 177.974 176.000 0.135 0.000 0.970 148 Q CA 1.738 57.608 55.803 0.111 0.000 0.855 148 Q CB -0.031 28.746 28.738 0.066 0.000 0.911 148 Q HN 0.364 nan 8.270 nan 0.000 0.438 149 S N 0.069 115.859 115.700 0.149 0.000 2.469 149 S HA -0.109 4.354 4.470 -0.013 0.000 0.238 149 S C 0.175 174.865 174.600 0.151 0.000 0.998 149 S CA 0.277 58.556 58.200 0.132 0.000 0.957 149 S CB -0.130 63.154 63.200 0.142 0.000 0.764 149 S HN 0.433 nan 8.310 nan 0.000 0.514 150 W N 4.271 125.608 121.300 0.063 0.000 2.419 150 W HA 0.129 4.791 4.660 0.003 0.000 0.312 150 W C -1.986 174.550 176.519 0.028 0.000 1.323 150 W CA -2.339 55.038 57.345 0.052 0.000 1.293 150 W CB 0.714 30.216 29.460 0.070 0.000 1.324 150 W HN 0.148 nan 8.180 nan 0.000 0.512 151 P HA -0.255 nan 4.420 nan 0.000 0.220 151 P C 0.055 177.236 177.300 -0.198 0.000 1.155 151 P CA 1.728 64.609 63.100 -0.366 0.000 0.880 151 P CB 0.305 31.711 31.700 -0.491 0.000 0.790 152 E N -0.342 119.760 120.200 -0.164 0.000 2.313 152 E HA 0.176 4.519 4.350 -0.013 0.000 0.276 152 E C 1.136 177.880 176.600 0.241 0.000 1.031 152 E CA 0.055 56.479 56.400 0.039 0.000 0.857 152 E CB 0.537 30.257 29.700 0.034 0.000 1.040 152 E HN 0.105 nan 8.360 nan 0.000 0.408 153 S N 1.227 117.018 115.700 0.151 0.000 2.523 153 S HA 0.110 4.573 4.470 -0.013 0.000 0.217 153 S C 0.399 175.149 174.600 0.250 0.000 0.996 153 S CA -0.447 57.897 58.200 0.239 0.000 0.921 153 S CB 0.565 63.846 63.200 0.133 0.000 0.829 153 S HN 0.232 nan 8.310 nan 0.000 0.495 154 V N 3.546 123.519 119.914 0.099 0.000 2.250 154 V HA 0.518 4.630 4.120 -0.013 0.000 0.268 154 V C -1.490 174.540 176.094 -0.106 0.000 1.043 154 V CA -1.032 61.294 62.300 0.042 0.000 0.814 154 V CB 0.378 32.225 31.823 0.039 0.000 1.072 154 V HN 0.332 nan 8.190 nan 0.000 0.451 155 I N 5.939 126.318 120.570 -0.320 0.000 2.377 155 I HA 0.529 4.691 4.170 -0.013 0.000 0.293 155 I C 0.727 176.663 176.117 -0.301 0.000 0.987 155 I CA -0.144 60.847 61.300 -0.515 0.000 1.185 155 I CB 1.782 39.031 38.000 -1.251 0.000 1.341 155 I HN 0.556 nan 8.210 nan 0.000 0.455 156 K N 3.513 123.808 120.400 -0.175 0.000 2.391 156 K HA 0.493 4.805 4.320 -0.013 0.000 0.197 156 K C 0.212 176.785 176.600 -0.046 0.000 1.087 156 K CA 0.143 56.389 56.287 -0.068 0.000 1.012 156 K CB 1.341 33.838 32.500 -0.006 0.000 0.925 156 K HN 0.685 nan 8.250 nan 0.000 0.547 157 A N 1.313 124.077 122.820 -0.093 0.000 2.572 157 A HA 0.739 5.051 4.320 -0.013 0.000 0.295 157 A C -1.463 176.012 177.584 -0.182 0.000 1.072 157 A CA -0.664 51.346 52.037 -0.045 0.000 0.691 157 A CB 1.345 20.423 19.000 0.131 0.000 1.291 157 A HN 0.094 nan 8.150 nan 0.000 0.404 158 I N 1.004 121.473 120.570 -0.169 0.000 2.656 158 I HA 0.441 4.603 4.170 -0.013 0.000 0.292 158 I C -1.180 174.794 176.117 -0.238 0.000 1.144 158 I CA -0.897 60.258 61.300 -0.242 0.000 1.038 158 I CB 2.465 40.337 38.000 -0.213 0.000 1.244 158 I HN 0.332 nan 8.210 nan 0.000 0.420 159 V N 6.493 126.233 119.914 -0.291 0.000 2.350 159 V HA 0.429 4.541 4.120 -0.013 0.000 0.285 159 V C -0.374 175.574 176.094 -0.244 0.000 1.014 159 V CA -0.651 61.483 62.300 -0.276 0.000 0.831 159 V CB 2.025 33.653 31.823 -0.325 0.000 1.000 159 V HN 0.470 nan 8.190 nan 0.000 0.433 160 V N 4.877 124.657 119.914 -0.224 0.000 2.815 160 V HA 0.889 5.001 4.120 -0.013 0.000 0.314 160 V C -0.186 175.881 176.094 -0.045 0.000 1.064 160 V CA 0.184 62.372 62.300 -0.186 0.000 0.952 160 V CB 2.482 34.177 31.823 -0.214 0.000 1.020 160 V HN 0.963 nan 8.190 nan 0.000 0.439 161 T N 2.257 116.710 114.554 -0.168 0.000 2.843 161 T HA 0.427 4.769 4.350 -0.013 0.000 0.302 161 T C -0.647 173.698 174.700 -0.592 0.000 1.232 161 T CA 0.175 62.048 62.100 -0.379 0.000 1.009 161 T CB 1.766 70.454 68.868 -0.301 0.000 1.254 161 T HN 0.932 nan 8.240 nan 0.000 0.504 162 D N 0.092 119.919 120.400 -0.955 0.000 2.469 162 D HA 0.241 4.873 4.640 -0.013 0.000 0.213 162 D C 1.376 177.467 176.300 -0.349 0.000 1.135 162 D CA 0.765 54.430 54.000 -0.558 0.000 0.834 162 D CB -0.237 40.271 40.800 -0.486 0.000 1.009 162 D HN 1.134 nan 8.370 nan 0.000 0.507 163 G N 1.442 110.022 108.800 -0.367 0.000 2.168 163 G HA2 -0.413 3.539 3.960 -0.013 0.000 0.257 163 G HA3 -0.413 3.539 3.960 -0.013 0.000 0.257 163 G C 0.722 175.533 174.900 -0.148 0.000 0.997 163 G CA 0.682 45.657 45.100 -0.208 0.000 0.708 163 G HN 0.513 nan 8.290 nan 0.000 0.520 164 E N -0.622 119.478 120.200 -0.167 0.000 2.358 164 E HA 0.050 4.392 4.350 -0.013 0.000 0.195 164 E C 1.562 178.126 176.600 -0.060 0.000 1.010 164 E CA 0.270 56.616 56.400 -0.090 0.000 0.856 164 E CB 0.061 29.722 29.700 -0.065 0.000 0.795 164 E HN 0.227 nan 8.360 nan 0.000 0.504 165 R N 1.417 121.878 120.500 -0.065 0.000 2.655 165 R HA 0.173 4.505 4.340 -0.013 0.000 0.261 165 R C -1.194 175.081 176.300 -0.042 0.000 1.624 165 R CA -0.445 55.637 56.100 -0.031 0.000 1.655 165 R CB 0.063 30.369 30.300 0.010 0.000 1.356 165 R HN 0.094 nan 8.270 nan 0.000 0.684 166 I N 5.182 125.717 120.570 -0.059 0.000 2.406 166 I HA 0.033 4.196 4.170 -0.013 0.000 0.293 166 I C 1.463 177.544 176.117 -0.060 0.000 1.101 166 I CA 0.420 61.677 61.300 -0.071 0.000 1.334 166 I CB -0.591 37.362 38.000 -0.078 0.000 1.421 166 I HN 0.492 nan 8.210 nan 0.000 0.513 167 L N 5.191 126.380 121.223 -0.057 0.000 7.036 167 L HA -0.287 4.045 4.340 -0.013 0.000 0.055 167 L C 1.385 178.236 176.870 -0.031 0.000 1.497 167 L CA 1.152 55.962 54.840 -0.051 0.000 1.662 167 L CB -1.466 40.546 42.059 -0.078 0.000 2.723 167 L HN 0.667 nan 8.230 nan 0.000 1.084 168 G N -0.369 108.413 108.800 -0.029 0.000 3.518 168 G HA2 0.475 4.428 3.960 -0.013 0.000 0.273 168 G HA3 0.475 4.428 3.960 -0.013 0.000 0.273 168 G C 0.813 175.700 174.900 -0.022 0.000 1.199 168 G CA -0.081 45.009 45.100 -0.017 0.000 0.899 168 G HN 0.346 nan 8.290 nan 0.000 0.533 169 L N -0.160 121.044 121.223 -0.032 0.000 2.607 169 L HA 0.326 4.658 4.340 -0.013 0.000 0.228 169 L C 1.629 178.480 176.870 -0.032 0.000 1.123 169 L CA 0.267 55.086 54.840 -0.035 0.000 0.890 169 L CB -0.313 41.717 42.059 -0.047 0.000 1.103 169 L HN 0.358 nan 8.230 nan 0.000 0.468 170 G N 0.816 109.599 108.800 -0.028 0.000 2.542 170 G HA2 -0.283 3.669 3.960 -0.013 0.000 0.235 170 G HA3 -0.283 3.669 3.960 -0.013 0.000 0.235 170 G C -0.515 174.363 174.900 -0.038 0.000 1.286 170 G CA -0.228 44.855 45.100 -0.029 0.000 0.904 170 G HN 0.229 nan 8.290 nan 0.000 0.577 171 D N 1.142 121.516 120.400 -0.043 0.000 2.344 171 D HA 0.345 4.977 4.640 -0.013 0.000 0.253 171 D C 1.327 177.595 176.300 -0.052 0.000 1.255 171 D CA -0.043 53.925 54.000 -0.053 0.000 0.894 171 D CB 0.168 40.932 40.800 -0.060 0.000 1.067 171 D HN 0.379 nan 8.370 nan 0.000 0.492 172 L N 3.468 124.671 121.223 -0.033 0.000 2.769 172 L HA 0.241 4.573 4.340 -0.013 0.000 0.240 172 L C 1.728 178.627 176.870 0.049 0.000 1.163 172 L CA -0.236 54.611 54.840 0.011 0.000 0.962 172 L CB -0.032 42.057 42.059 0.051 0.000 1.258 172 L HN 0.578 nan 8.230 nan 0.000 0.513 173 G N 0.387 109.194 108.800 0.011 0.000 2.632 173 G HA2 -0.454 3.498 3.960 -0.013 0.000 0.322 173 G HA3 -0.454 3.498 3.960 -0.013 0.000 0.322 173 G C 1.071 176.017 174.900 0.077 0.000 1.326 173 G CA 0.392 45.533 45.100 0.069 0.000 0.986 173 G HN 0.306 nan 8.290 nan 0.000 0.541 174 C N -0.059 119.300 119.300 0.097 0.000 2.409 174 C HA 0.051 4.503 4.460 -0.013 0.000 0.288 174 C C 2.435 177.521 174.990 0.160 0.000 1.395 174 C CA 1.527 60.573 59.018 0.047 0.000 1.792 174 C CB -1.840 25.830 27.740 -0.116 0.000 1.847 174 C HN 0.489 nan 8.230 nan 0.000 0.534 175 Y N 0.337 120.646 120.300 0.016 0.000 2.574 175 Y HA 0.037 4.579 4.550 -0.013 0.000 0.294 175 Y C 1.969 177.687 175.900 -0.303 0.000 1.142 175 Y CA -0.077 57.998 58.100 -0.041 0.000 1.314 175 Y CB -0.279 38.233 38.460 0.087 0.000 0.991 175 Y HN 0.504 nan 8.280 nan 0.000 0.555 179 I N 2.080 122.565 120.570 -0.142 0.000 2.133 179 I HA -0.008 4.154 4.170 -0.013 0.000 0.238 179 I C -0.136 175.942 176.117 -0.066 0.000 1.074 179 I CA 1.270 62.515 61.300 -0.092 0.000 1.342 179 I CB -1.878 36.048 38.000 -0.123 0.000 1.053 179 I HN 0.016 nan 8.210 nan 0.000 0.404 180 P HA -0.112 nan 4.420 nan 0.000 0.216 180 P C 2.224 179.466 177.300 -0.096 0.000 1.150 180 P CA 1.163 64.175 63.100 -0.147 0.000 0.843 180 P CB 0.027 31.605 31.700 -0.204 0.000 0.787 181 V N -0.280 119.610 119.914 -0.040 0.000 2.343 181 V HA -0.198 3.915 4.120 -0.013 0.000 0.247 181 V C 2.530 178.693 176.094 0.116 0.000 1.051 181 V CA 2.528 64.849 62.300 0.034 0.000 1.036 181 V CB -1.829 30.047 31.823 0.088 0.000 0.654 181 V HN 0.199 nan 8.190 nan 0.000 0.451 182 G N -0.409 108.486 108.800 0.158 0.000 2.404 182 G HA2 -0.169 3.783 3.960 -0.013 0.000 0.215 182 G HA3 -0.169 3.783 3.960 -0.013 0.000 0.215 182 G C 1.654 176.745 174.900 0.320 0.000 1.174 182 G CA 0.439 45.711 45.100 0.288 0.000 0.780 182 G HN 0.341 nan 8.290 nan 0.000 0.537 183 K N 0.510 121.035 120.400 0.209 0.000 2.001 183 K HA -0.002 4.310 4.320 -0.013 0.000 0.214 183 K C 2.521 179.231 176.600 0.183 0.000 1.050 183 K CA 0.808 57.177 56.287 0.137 0.000 0.934 183 K CB -0.936 31.450 32.500 -0.191 0.000 0.718 183 K HN 0.334 nan 8.250 nan 0.000 0.443 184 L N 0.668 121.859 121.223 -0.054 0.000 2.191 184 L HA -0.162 4.170 4.340 -0.013 0.000 0.212 184 L C 2.523 179.487 176.870 0.157 0.000 1.103 184 L CA 0.981 55.730 54.840 -0.152 0.000 0.769 184 L CB -0.601 41.303 42.059 -0.260 0.000 0.908 184 L HN 0.141 nan 8.230 nan 0.000 0.438 185 A N 0.119 123.091 122.820 0.253 0.000 1.933 185 A HA -0.149 4.163 4.320 -0.013 0.000 0.218 185 A C 2.211 179.991 177.584 0.327 0.000 1.175 185 A CA 1.356 53.632 52.037 0.399 0.000 0.628 185 A CB -0.503 18.736 19.000 0.398 0.000 0.814 185 A HN 0.397 nan 8.150 nan 0.000 0.444 186 L N -2.424 118.966 121.223 0.279 0.000 2.313 186 L HA -0.083 4.249 4.340 -0.013 0.000 0.214 186 L C 2.354 179.363 176.870 0.231 0.000 1.119 186 L CA 0.606 55.550 54.840 0.174 0.000 0.809 186 L CB -0.519 41.577 42.059 0.062 0.000 0.933 186 L HN 0.381 nan 8.230 nan 0.000 0.449 187 Y N 0.932 121.327 120.300 0.158 0.000 2.193 187 Y HA -0.273 4.270 4.550 -0.012 0.000 0.285 187 Y C 2.749 178.614 175.900 -0.058 0.000 1.166 187 Y CA 1.881 60.043 58.100 0.104 0.000 1.181 187 Y CB -0.641 37.870 38.460 0.086 0.000 0.976 187 Y HN 0.139 nan 8.280 nan 0.000 0.520 188 T N -0.912 113.646 114.554 0.007 0.000 2.818 188 T HA 0.003 4.345 4.350 -0.013 0.000 0.246 188 T C 2.230 176.799 174.700 -0.219 0.000 1.036 188 T CA 1.033 62.946 62.100 -0.312 0.000 1.160 188 T CB -0.797 67.493 68.868 -0.964 0.000 0.869 188 T HN 0.303 nan 8.240 nan 0.000 0.419 189 A N 0.626 123.382 122.820 -0.108 0.000 1.917 189 A HA -0.168 4.145 4.320 -0.013 0.000 0.219 189 A C 2.497 180.051 177.584 -0.050 0.000 1.182 189 A CA 1.977 54.007 52.037 -0.012 0.000 0.633 189 A CB -1.208 17.826 19.000 0.057 0.000 0.819 189 A HN 0.668 nan 8.150 nan 0.000 0.448 190 C N -2.558 116.696 119.300 -0.076 0.000 2.700 190 C HA 0.386 4.838 4.460 -0.013 0.000 0.297 190 C C 2.675 177.593 174.990 -0.120 0.000 1.293 190 C CA 0.000 58.945 59.018 -0.122 0.000 1.756 190 C CB -0.614 26.998 27.740 -0.213 0.000 2.210 190 C HN 0.680 nan 8.230 nan 0.000 0.553 191 G N -0.494 108.241 108.800 -0.107 0.000 2.651 191 G HA2 0.411 4.364 3.960 -0.013 0.000 0.207 191 G HA3 0.411 4.364 3.960 -0.013 0.000 0.207 191 G C 1.251 176.106 174.900 -0.075 0.000 1.131 191 G CA 0.991 46.025 45.100 -0.110 0.000 0.816 191 G HN 0.882 nan 8.290 nan 0.000 0.534 192 G N -0.873 107.889 108.800 -0.064 0.000 2.163 192 G HA2 -0.199 3.754 3.960 -0.013 0.000 0.213 192 G HA3 -0.199 3.754 3.960 -0.013 0.000 0.213 192 G C 0.234 175.123 174.900 -0.019 0.000 0.991 192 G CA 0.045 45.128 45.100 -0.029 0.000 0.653 192 G HN 0.742 nan 8.290 nan 0.000 0.518 193 V N 1.656 121.546 119.914 -0.040 0.000 2.637 193 V HA 0.235 4.347 4.120 -0.013 0.000 0.296 193 V C 1.115 177.156 176.094 -0.089 0.000 1.046 193 V CA -0.005 62.293 62.300 -0.004 0.000 1.066 193 V CB 1.168 33.053 31.823 0.104 0.000 0.968 193 V HN 0.320 nan 8.190 nan 0.000 0.483 194 K N 5.781 126.171 120.400 -0.016 0.000 2.379 194 K HA 0.143 4.455 4.320 -0.013 0.000 0.284 194 K C -1.703 174.836 176.600 -0.103 0.000 1.044 194 K CA -1.195 55.070 56.287 -0.037 0.000 0.974 194 K CB 0.740 33.343 32.500 0.171 0.000 0.962 194 K HN 0.390 nan 8.250 nan 0.000 0.474 195 P HA -0.171 nan 4.420 nan 0.000 0.216 195 P C 0.892 178.285 177.300 0.156 0.000 1.150 195 P CA 1.216 64.267 63.100 -0.081 0.000 0.837 195 P CB 0.087 31.743 31.700 -0.074 0.000 0.786 196 H N -0.536 118.596 119.070 0.103 0.000 2.489 196 H HA -0.056 4.489 4.556 -0.018 0.000 0.293 196 H C 1.275 176.631 175.328 0.048 0.000 1.066 196 H CA 0.705 56.804 56.048 0.085 0.000 1.305 196 H CB 0.240 30.016 29.762 0.024 0.000 1.386 196 H HN 0.257 nan 8.280 nan 0.000 0.551 197 Q N -0.506 119.354 119.800 0.101 0.000 2.320 197 Q HA 0.099 4.431 4.340 -0.013 0.000 0.201 197 Q C -0.082 175.864 176.000 -0.090 0.000 0.910 197 Q CA -0.189 55.606 55.803 -0.013 0.000 0.946 197 Q CB 0.882 29.630 28.738 0.015 0.000 1.062 197 Q HN 0.261 nan 8.270 nan 0.000 0.503 198 C N 1.048 120.303 119.300 -0.075 0.000 2.376 198 C HA 0.636 5.088 4.460 -0.013 0.000 0.335 198 C C -0.495 174.343 174.990 -0.254 0.000 1.229 198 C CA -0.957 57.955 59.018 -0.175 0.000 1.867 198 C CB 0.842 28.477 27.740 -0.177 0.000 2.319 198 C HN 0.342 nan 8.230 nan 0.000 0.515 199 L N 6.263 127.250 121.223 -0.394 0.000 2.406 199 L HA 0.595 4.927 4.340 -0.013 0.000 0.270 199 L C -2.533 174.062 176.870 -0.458 0.000 0.982 199 L CA -1.751 52.746 54.840 -0.572 0.000 0.843 199 L CB 1.762 43.364 42.059 -0.761 0.000 1.225 199 L HN 0.446 nan 8.230 nan 0.000 0.412 200 P HA 0.344 nan 4.420 nan 0.000 0.293 200 P C -1.039 176.046 177.300 -0.358 0.000 1.300 200 P CA -0.149 62.757 63.100 -0.324 0.000 0.792 200 P CB 2.099 33.663 31.700 -0.227 0.000 0.925 204 D N 2.449 122.809 120.400 -0.067 0.000 2.365 204 D HA 0.332 4.964 4.640 -0.013 0.000 0.237 204 D C 0.699 176.972 176.300 -0.044 0.000 1.190 204 D CA -0.064 53.917 54.000 -0.030 0.000 0.867 204 D CB 1.771 42.584 40.800 0.020 0.000 1.050 204 D HN 0.309 nan 8.370 nan 0.000 0.491 205 V N 1.685 121.591 119.914 -0.014 0.000 3.319 205 V HA 0.648 4.760 4.120 -0.013 0.000 0.317 205 V C 0.851 176.953 176.094 0.012 0.000 1.411 205 V CA 0.441 62.758 62.300 0.028 0.000 1.112 205 V CB -0.365 31.560 31.823 0.169 0.000 1.031 205 V HN 0.680 nan 8.190 nan 0.000 0.448 206 G N -0.251 108.481 108.800 -0.113 0.000 2.434 206 G HA2 0.264 4.217 3.960 -0.013 0.000 0.671 206 G HA3 0.264 4.217 3.960 -0.013 0.000 0.671 206 G C -0.493 174.341 174.900 -0.109 0.000 1.280 206 G CA -0.049 44.890 45.100 -0.270 0.000 0.975 206 G HN 1.128 nan 8.290 nan 0.000 0.510 207 T N -1.270 113.206 114.554 -0.131 0.000 2.956 207 T HA 0.592 4.934 4.350 -0.013 0.000 0.312 207 T C -0.667 173.963 174.700 -0.116 0.000 1.151 207 T CA 0.139 62.172 62.100 -0.112 0.000 1.024 207 T CB 1.784 70.551 68.868 -0.168 0.000 1.140 207 T HN 0.397 nan 8.240 nan 0.000 0.473 208 D N 2.061 122.406 120.400 -0.092 0.000 2.369 208 D HA 0.121 4.753 4.640 -0.013 0.000 0.211 208 D C 0.360 176.601 176.300 -0.097 0.000 1.077 208 D CA 0.022 53.976 54.000 -0.077 0.000 0.842 208 D CB 0.217 40.986 40.800 -0.051 0.000 0.947 208 D HN 0.443 nan 8.370 nan 0.000 0.509 209 N N 2.129 120.746 118.700 -0.138 0.000 2.402 209 N HA -0.055 4.677 4.740 -0.013 0.000 0.259 209 N C 1.060 176.464 175.510 -0.176 0.000 1.167 209 N CA 0.125 53.086 53.050 -0.148 0.000 0.949 209 N CB 0.735 39.119 38.487 -0.172 0.000 1.212 209 N HN -0.085 nan 8.380 nan 0.000 0.493 210 E N 2.105 122.232 120.200 -0.122 0.000 2.114 210 E HA -0.183 4.159 4.350 -0.013 0.000 0.199 210 E C 1.194 177.715 176.600 -0.132 0.000 1.008 210 E CA 1.499 57.832 56.400 -0.112 0.000 0.810 210 E CB -0.445 29.212 29.700 -0.071 0.000 0.739 210 E HN 0.600 nan 8.360 nan 0.000 0.456 211 T N 1.965 116.445 114.554 -0.122 0.000 2.652 211 T HA -0.127 4.215 4.350 -0.013 0.000 0.267 211 T C 2.130 176.725 174.700 -0.175 0.000 1.039 211 T CA 1.102 63.136 62.100 -0.111 0.000 1.153 211 T CB -0.301 68.522 68.868 -0.076 0.000 0.863 211 T HN 0.099 nan 8.240 nan 0.000 0.428 212 L N 0.429 121.474 121.223 -0.297 0.000 2.017 212 L HA -0.074 4.258 4.340 -0.013 0.000 0.208 212 L C 2.535 179.038 176.870 -0.613 0.000 1.073 212 L CA 1.193 55.700 54.840 -0.555 0.000 0.745 212 L CB -0.687 40.806 42.059 -0.942 0.000 0.894 212 L HN 0.271 nan 8.230 nan 0.000 0.432 213 L N -0.258 120.667 121.223 -0.495 0.000 2.129 213 L HA -0.268 4.064 4.340 -0.013 0.000 0.212 213 L C 2.461 179.227 176.870 -0.173 0.000 1.087 213 L CA 1.528 56.172 54.840 -0.325 0.000 0.757 213 L CB -0.429 41.507 42.059 -0.205 0.000 0.896 213 L HN 0.270 nan 8.230 nan 0.000 0.434 214 K N -0.974 119.341 120.400 -0.142 0.000 2.262 214 K HA -0.035 4.277 4.320 -0.013 0.000 0.200 214 K C 0.539 177.116 176.600 -0.038 0.000 1.049 214 K CA -0.080 56.166 56.287 -0.069 0.000 0.979 214 K CB 0.006 32.474 32.500 -0.054 0.000 0.773 214 K HN 0.076 nan 8.250 nan 0.000 0.474 215 D N 2.147 122.516 120.400 -0.052 0.000 2.412 215 D HA -0.030 4.602 4.640 -0.013 0.000 0.257 215 D C -1.495 174.850 176.300 0.075 0.000 1.217 215 D CA -1.751 52.265 54.000 0.027 0.000 0.897 215 D CB 1.142 41.974 40.800 0.052 0.000 1.132 215 D HN -0.003 nan 8.370 nan 0.000 0.493 216 P HA -0.108 nan 4.420 nan 0.000 0.225 216 P C 1.212 178.566 177.300 0.091 0.000 1.148 216 P CA 0.723 63.863 63.100 0.067 0.000 0.779 216 P CB 0.335 32.063 31.700 0.047 0.000 0.780 217 L N -2.650 118.659 121.223 0.145 0.000 2.607 217 L HA 0.166 4.498 4.340 -0.013 0.000 0.228 217 L C 1.057 178.083 176.870 0.259 0.000 1.123 217 L CA -0.642 54.299 54.840 0.168 0.000 0.890 217 L CB -0.607 41.567 42.059 0.191 0.000 1.103 217 L HN -0.105 nan 8.230 nan 0.000 0.468 218 Y N 2.271 122.618 120.300 0.078 0.000 2.717 218 Y HA -0.066 4.477 4.550 -0.011 0.000 0.330 218 Y C 1.336 177.221 175.900 -0.025 0.000 1.217 218 Y CA 0.009 58.069 58.100 -0.066 0.000 1.506 218 Y CB 0.555 38.882 38.460 -0.222 0.000 1.268 218 Y HN 0.130 nan 8.280 nan 0.000 0.561 219 I N 2.504 122.742 120.570 -0.554 0.000 3.956 219 I HA 0.464 4.626 4.170 -0.013 0.000 0.333 219 I C 0.875 176.616 176.117 -0.627 0.000 1.302 219 I CA 0.024 61.037 61.300 -0.478 0.000 1.122 219 I CB -0.142 37.658 38.000 -0.333 0.000 1.013 219 I HN 0.613 nan 8.210 nan 0.000 0.405 220 G N 1.646 109.719 108.800 -1.211 0.000 2.552 220 G HA2 0.596 4.548 3.960 -0.013 0.000 0.318 220 G HA3 0.596 4.548 3.960 -0.013 0.000 0.318 220 G C -0.373 174.467 174.900 -0.101 0.000 1.240 220 G CA -0.946 43.801 45.100 -0.589 0.000 1.002 220 G HN 0.150 nan 8.290 nan 0.000 0.493 221 L N 0.067 121.290 121.223 -0.000 0.000 2.525 221 L HA 0.094 4.426 4.340 -0.013 0.000 0.278 221 L C 1.163 178.061 176.870 0.046 0.000 1.218 221 L CA 0.236 55.083 54.840 0.012 0.000 0.878 221 L CB 0.452 42.430 42.059 -0.134 0.000 1.127 221 L HN 0.438 nan 8.230 nan 0.000 0.492 222 R N 3.844 124.397 120.500 0.089 0.000 4.518 222 R HA 0.148 4.481 4.340 -0.013 0.000 0.243 222 R C -0.451 175.888 176.300 0.066 0.000 1.720 222 R CA -0.121 56.015 56.100 0.059 0.000 1.526 222 R CB -0.526 29.823 30.300 0.081 0.000 1.425 222 R HN 0.622 nan 8.270 nan 0.000 0.787 223 H N -1.806 117.289 119.070 0.042 0.000 3.017 223 H HA 0.342 4.891 4.556 -0.013 0.000 0.346 223 H C -0.808 174.526 175.328 0.009 0.000 1.286 223 H CA -1.197 54.867 56.048 0.026 0.000 1.120 223 H CB 0.937 30.737 29.762 0.064 0.000 1.860 223 H HN -0.227 nan 8.280 nan 0.000 0.542 224 K N 1.749 122.248 120.400 0.165 0.000 2.440 224 K HA 0.084 4.397 4.320 -0.013 0.000 0.270 224 K C 0.485 177.176 176.600 0.152 0.000 0.980 224 K CA -0.216 56.123 56.287 0.087 0.000 0.953 224 K CB 0.752 33.293 32.500 0.069 0.000 0.925 224 K HN 0.575 nan 8.250 nan 0.000 0.497 225 R N 1.224 121.759 120.500 0.058 0.000 2.640 225 R HA 0.044 4.376 4.340 -0.013 0.000 0.270 225 R C 0.383 176.756 176.300 0.123 0.000 1.024 225 R CA -0.228 55.917 56.100 0.074 0.000 1.085 225 R CB 0.133 30.445 30.300 0.019 0.000 0.963 225 R HN 0.324 nan 8.270 nan 0.000 0.426 226 I N 3.983 124.656 120.570 0.171 0.000 2.352 226 I HA 0.179 4.342 4.170 -0.013 0.000 0.290 226 I C 1.074 177.284 176.117 0.156 0.000 1.036 226 I CA 0.153 61.550 61.300 0.162 0.000 1.336 226 I CB 0.672 38.776 38.000 0.173 0.000 1.407 226 I HN 0.524 nan 8.210 nan 0.000 0.497 227 R N 2.982 123.534 120.500 0.086 0.000 3.024 227 R HA 0.715 5.047 4.340 -0.013 0.000 0.224 227 R C 0.461 176.813 176.300 0.087 0.000 1.490 227 R CA -0.206 55.910 56.100 0.026 0.000 1.057 227 R CB 0.484 30.758 30.300 -0.043 0.000 1.723 227 R HN 0.775 nan 8.270 nan 0.000 0.520 228 G N 0.687 109.518 108.800 0.052 0.000 2.575 228 G HA2 -0.397 3.556 3.960 -0.013 0.000 0.267 228 G HA3 -0.397 3.556 3.960 -0.013 0.000 0.267 228 G C 0.733 175.710 174.900 0.129 0.000 1.264 228 G CA 0.831 45.976 45.100 0.075 0.000 0.935 228 G HN 0.554 nan 8.290 nan 0.000 0.568 229 Q N -0.318 119.540 119.800 0.097 0.000 2.096 229 Q HA -0.048 4.284 4.340 -0.013 0.000 0.208 229 Q C 3.145 179.216 176.000 0.117 0.000 0.993 229 Q CA 4.102 59.963 55.803 0.096 0.000 0.862 229 Q CB -0.927 27.852 28.738 0.068 0.000 0.915 229 Q HN 1.522 nan 8.270 nan 0.000 0.416 230 A N -0.938 121.954 122.820 0.119 0.000 1.908 230 A HA -0.226 4.086 4.320 -0.013 0.000 0.218 230 A C 2.031 179.698 177.584 0.137 0.000 1.181 230 A CA 1.661 53.767 52.037 0.115 0.000 0.627 230 A CB -1.160 17.904 19.000 0.108 0.000 0.818 230 A HN 0.644 nan 8.150 nan 0.000 0.445 231 Y N 1.148 121.487 120.300 0.065 0.000 2.145 231 Y HA -0.251 4.292 4.550 -0.012 0.000 0.286 231 Y C 1.900 177.861 175.900 0.102 0.000 1.145 231 Y CA 2.257 60.405 58.100 0.081 0.000 1.148 231 Y CB -0.275 38.233 38.460 0.081 0.000 0.981 231 Y HN 0.401 nan 8.280 nan 0.000 0.507 232 D N 0.008 120.571 120.400 0.271 0.000 2.117 232 D HA -0.174 4.458 4.640 -0.013 0.000 0.197 232 D C 1.671 178.047 176.300 0.126 0.000 0.987 232 D CA 1.723 55.843 54.000 0.200 0.000 0.829 232 D CB -0.366 40.541 40.800 0.177 0.000 0.961 232 D HN 0.423 nan 8.370 nan 0.000 0.460 233 D N -0.155 120.304 120.400 0.099 0.000 2.178 233 D HA -0.089 4.543 4.640 -0.013 0.000 0.202 233 D C 2.086 178.423 176.300 0.062 0.000 0.974 233 D CA 0.217 54.266 54.000 0.082 0.000 0.841 233 D CB -0.274 40.567 40.800 0.068 0.000 0.953 233 D HN 0.146 nan 8.370 nan 0.000 0.478 234 L N 0.655 121.890 121.223 0.020 0.000 2.017 234 L HA -0.133 4.199 4.340 -0.013 0.000 0.208 234 L C 2.009 178.892 176.870 0.021 0.000 1.073 234 L CA 1.423 56.256 54.840 -0.012 0.000 0.745 234 L CB -0.531 41.465 42.059 -0.104 0.000 0.894 234 L HN -0.024 nan 8.230 nan 0.000 0.432 235 L N -0.411 120.812 121.223 0.000 0.000 2.046 235 L HA -0.211 4.121 4.340 -0.013 0.000 0.208 235 L C 2.382 179.372 176.870 0.199 0.000 1.077 235 L CA 1.761 56.684 54.840 0.138 0.000 0.747 235 L CB -1.578 40.593 42.059 0.186 0.000 0.896 235 L HN 0.355 nan 8.230 nan 0.000 0.432 236 D N -0.259 120.267 120.400 0.211 0.000 2.104 236 D HA -0.232 4.400 4.640 -0.013 0.000 0.194 236 D C 2.096 178.430 176.300 0.057 0.000 0.994 236 D CA 1.182 55.293 54.000 0.186 0.000 0.830 236 D CB 0.011 40.927 40.800 0.194 0.000 0.959 236 D HN 0.371 nan 8.370 nan 0.000 0.452 237 E N -0.727 119.513 120.200 0.065 0.000 2.085 237 E HA -0.161 4.182 4.350 -0.013 0.000 0.194 237 E C 0.962 177.567 176.600 0.007 0.000 0.994 237 E CA 0.117 56.536 56.400 0.032 0.000 0.801 237 E CB -0.071 29.656 29.700 0.045 0.000 0.743 237 E HN 0.111 nan 8.360 nan 0.000 0.453 241 A N 2.159 124.841 122.820 -0.231 0.000 1.908 241 A HA -0.094 4.218 4.320 -0.013 0.000 0.218 241 A C 2.319 179.703 177.584 -0.334 0.000 1.181 241 A CA 3.014 54.916 52.037 -0.224 0.000 0.627 241 A CB -1.068 17.842 19.000 -0.151 0.000 0.818 241 A HN 0.418 nan 8.150 nan 0.000 0.445 242 V N -1.597 118.047 119.914 -0.450 0.000 2.358 242 V HA -0.178 3.935 4.120 -0.013 0.000 0.246 242 V C 2.459 178.369 176.094 -0.306 0.000 1.047 242 V CA 2.548 64.595 62.300 -0.423 0.000 1.035 242 V CB -2.116 29.380 31.823 -0.545 0.000 0.658 242 V HN 0.666 nan 8.190 nan 0.000 0.452 243 T N -3.139 111.236 114.554 -0.298 0.000 2.951 243 T HA -0.075 4.267 4.350 -0.013 0.000 0.268 243 T C 2.030 176.666 174.700 -0.107 0.000 1.073 243 T CA 1.520 63.530 62.100 -0.150 0.000 1.134 243 T CB -0.353 68.457 68.868 -0.097 0.000 0.884 243 T HN 0.442 nan 8.240 nan 0.000 0.479 244 S N 0.684 116.292 115.700 -0.154 0.000 2.387 244 S HA 0.097 4.559 4.470 -0.013 0.000 0.226 244 S C 2.189 176.690 174.600 -0.166 0.000 1.026 244 S CA 0.675 58.804 58.200 -0.119 0.000 0.972 244 S CB -0.231 62.903 63.200 -0.111 0.000 0.814 244 S HN 0.585 nan 8.310 nan 0.000 0.477 245 R N -0.832 119.479 120.500 -0.314 0.000 2.066 245 R HA 0.073 4.405 4.340 -0.013 0.000 0.224 245 R C 1.365 177.441 176.300 -0.374 0.000 1.122 245 R CA 1.201 57.033 56.100 -0.446 0.000 0.974 245 R CB -0.160 29.652 30.300 -0.812 0.000 0.871 245 R HN 0.491 nan 8.270 nan 0.000 0.435 246 Y N -0.426 119.832 120.300 -0.070 0.000 2.462 246 Y HA 0.329 4.869 4.550 -0.016 0.000 0.261 246 Y C 0.959 176.834 175.900 -0.042 0.000 1.146 246 Y CA -0.179 57.886 58.100 -0.059 0.000 1.283 246 Y CB 1.124 39.528 38.460 -0.093 0.000 1.090 246 Y HN 0.383 nan 8.280 nan 0.000 0.526 250 C N 3.688 123.010 119.300 0.037 0.000 2.590 250 C HA 0.159 4.611 4.460 -0.013 0.000 0.411 250 C C 0.874 175.876 174.990 0.020 0.000 1.420 250 C CA -0.218 58.811 59.018 0.019 0.000 1.643 250 C CB -1.070 26.683 27.740 0.022 0.000 2.528 250 C HN 0.203 nan 8.230 nan 0.000 0.606 251 L N 8.395 129.640 121.223 0.035 0.000 2.290 251 L HA 0.550 4.882 4.340 -0.013 0.000 0.284 251 L C -0.491 176.405 176.870 0.043 0.000 1.078 251 L CA 0.195 55.091 54.840 0.094 0.000 0.815 251 L CB 0.634 42.788 42.059 0.157 0.000 1.162 251 L HN 0.671 nan 8.230 nan 0.000 0.435 252 I N 5.441 126.035 120.570 0.040 0.000 2.382 252 I HA 0.291 4.454 4.170 -0.013 0.000 0.286 252 I C -0.158 175.891 176.117 -0.113 0.000 1.002 252 I CA -0.320 60.922 61.300 -0.098 0.000 1.135 252 I CB 1.863 39.745 38.000 -0.198 0.000 1.288 252 I HN 0.604 nan 8.210 nan 0.000 0.448 253 Q N 6.464 126.136 119.800 -0.214 0.000 2.347 253 Q HA 0.437 4.769 4.340 -0.013 0.000 0.262 253 Q C -1.453 174.333 176.000 -0.356 0.000 0.980 253 Q CA -0.662 54.916 55.803 -0.375 0.000 0.867 253 Q CB 1.012 29.579 28.738 -0.285 0.000 1.242 253 Q HN 0.453 nan 8.270 nan 0.000 0.453 254 F N 2.642 122.431 119.950 -0.268 0.000 2.427 254 F HA 0.281 4.801 4.527 -0.011 0.000 0.352 254 F C 0.634 176.406 175.800 -0.047 0.000 1.100 254 F CA 0.113 58.057 58.000 -0.093 0.000 1.191 254 F CB 0.980 39.859 39.000 -0.200 0.000 1.128 254 F HN 0.401 nan 8.300 nan 0.000 0.533 255 E N 2.276 122.633 120.200 0.261 0.000 2.275 255 E HA 0.163 4.505 4.350 -0.013 0.000 0.270 255 E C -1.049 175.639 176.600 0.147 0.000 0.882 255 E CA -0.620 55.854 56.400 0.122 0.000 0.758 255 E CB 1.767 31.444 29.700 -0.038 0.000 1.195 255 E HN 0.500 nan 8.360 nan 0.000 0.419 256 D N 1.625 122.087 120.400 0.102 0.000 2.697 256 D HA -0.226 4.407 4.640 -0.013 0.000 0.238 256 D C -0.715 175.591 176.300 0.010 0.000 1.152 256 D CA 1.056 55.076 54.000 0.034 0.000 0.666 256 D CB -1.533 39.233 40.800 -0.057 0.000 1.037 256 D HN 0.235 nan 8.370 nan 0.000 0.423 257 F N 0.246 120.216 119.950 0.033 0.000 2.440 257 F HA 0.618 5.136 4.527 -0.013 0.000 0.328 257 F C 1.238 177.057 175.800 0.033 0.000 1.070 257 F CA -0.553 57.484 58.000 0.060 0.000 1.011 257 F CB 0.956 40.021 39.000 0.108 0.000 1.226 257 F HN 0.049 nan 8.300 nan 0.000 0.491 258 A N 2.202 125.144 122.820 0.203 0.000 2.406 258 A HA 0.111 4.424 4.320 -0.013 0.000 0.243 258 A C 1.291 178.970 177.584 0.158 0.000 1.082 258 A CA 0.237 52.348 52.037 0.123 0.000 0.786 258 A CB -0.201 18.837 19.000 0.062 0.000 1.029 258 A HN 1.018 nan 8.150 nan 0.000 0.495 259 N N 0.691 119.479 118.700 0.147 0.000 2.053 259 N HA -0.298 4.434 4.740 -0.013 0.000 0.200 259 N C 1.884 177.568 175.510 0.290 0.000 1.041 259 N CA 2.579 55.771 53.050 0.237 0.000 0.882 259 N CB -0.297 38.293 38.487 0.171 0.000 1.080 259 N HN 0.768 nan 8.380 nan 0.000 0.481 260 A N 0.909 123.819 122.820 0.150 0.000 1.869 260 A HA -0.263 4.050 4.320 -0.013 0.000 0.218 260 A C 2.004 179.661 177.584 0.121 0.000 1.203 260 A CA 2.087 54.188 52.037 0.106 0.000 0.638 260 A CB -1.070 17.944 19.000 0.024 0.000 0.831 260 A HN 0.550 nan 8.150 nan 0.000 0.450 261 N N 0.277 119.031 118.700 0.089 0.000 2.166 261 N HA -0.131 4.601 4.740 -0.013 0.000 0.186 261 N C 1.926 177.437 175.510 0.002 0.000 1.019 261 N CA 1.558 54.656 53.050 0.079 0.000 0.856 261 N CB -0.674 37.919 38.487 0.176 0.000 0.993 261 N HN 0.522 nan 8.380 nan 0.000 0.426 262 A N 0.941 123.788 122.820 0.045 0.000 1.865 262 A HA -0.135 4.177 4.320 -0.013 0.000 0.217 262 A C 2.071 179.514 177.584 -0.235 0.000 1.191 262 A CA 1.262 53.219 52.037 -0.133 0.000 0.623 262 A CB -0.986 17.957 19.000 -0.095 0.000 0.826 262 A HN 0.180 nan 8.150 nan 0.000 0.444 263 F N 0.239 120.140 119.950 -0.082 0.000 2.084 263 F HA -0.139 4.381 4.527 -0.012 0.000 0.296 263 F C 2.585 178.336 175.800 -0.083 0.000 1.111 263 F CA 1.913 59.871 58.000 -0.070 0.000 1.224 263 F CB -0.497 38.482 39.000 -0.036 0.000 0.991 263 F HN 0.335 nan 8.300 nan 0.000 0.471 264 R N 0.991 121.558 120.500 0.112 0.000 2.091 264 R HA -0.154 4.179 4.340 -0.013 0.000 0.238 264 R C 1.803 178.006 176.300 -0.162 0.000 1.136 264 R CA 1.845 57.949 56.100 0.006 0.000 0.959 264 R CB -1.430 28.865 30.300 -0.009 0.000 0.856 264 R HN 0.319 nan 8.270 nan 0.000 0.437 265 L N 0.146 121.205 121.223 -0.274 0.000 2.046 265 L HA -0.120 4.212 4.340 -0.013 0.000 0.208 265 L C 2.443 178.996 176.870 -0.529 0.000 1.077 265 L CA 1.041 55.568 54.840 -0.521 0.000 0.747 265 L CB -0.624 41.027 42.059 -0.679 0.000 0.896 265 L HN 0.245 nan 8.230 nan 0.000 0.432 266 L N -0.501 120.478 121.223 -0.406 0.000 1.989 266 L HA -0.300 4.032 4.340 -0.013 0.000 0.211 266 L C 2.592 179.441 176.870 -0.034 0.000 1.071 266 L CA 1.993 56.700 54.840 -0.223 0.000 0.749 266 L CB -0.847 41.105 42.059 -0.179 0.000 0.890 266 L HN 0.265 nan 8.230 nan 0.000 0.431 267 H N -0.743 118.253 119.070 -0.124 0.000 2.387 267 H HA -0.228 4.320 4.556 -0.013 0.000 0.299 267 H C 2.274 177.529 175.328 -0.121 0.000 1.099 267 H CA 1.627 57.631 56.048 -0.073 0.000 1.315 267 H CB 0.232 29.972 29.762 -0.036 0.000 1.380 267 H HN 0.384 nan 8.280 nan 0.000 0.513 268 K N -0.174 120.059 120.400 -0.277 0.000 2.097 268 K HA -0.146 4.166 4.320 -0.013 0.000 0.205 268 K C 1.045 177.468 176.600 -0.294 0.000 1.050 268 K CA 1.602 57.621 56.287 -0.448 0.000 0.938 268 K CB 0.058 32.147 32.500 -0.686 0.000 0.718 268 K HN 0.448 nan 8.250 nan 0.000 0.442 269 Y N -1.083 119.251 120.300 0.056 0.000 2.462 269 Y HA 0.196 4.739 4.550 -0.012 0.000 0.253 269 Y C 2.116 178.118 175.900 0.170 0.000 1.095 269 Y CA -0.602 57.609 58.100 0.185 0.000 1.283 269 Y CB 0.264 38.945 38.460 0.368 0.000 1.138 269 Y HN -0.062 nan 8.280 nan 0.000 0.522 270 R N 1.162 121.810 120.500 0.247 0.000 2.190 270 R HA -0.251 4.082 4.340 -0.013 0.000 0.255 270 R C 0.908 177.283 176.300 0.125 0.000 1.143 270 R CA 2.194 58.424 56.100 0.216 0.000 0.965 270 R CB -0.154 30.245 30.300 0.166 0.000 0.889 270 R HN 0.339 nan 8.270 nan 0.000 0.448 271 N N -0.524 118.142 118.700 -0.056 0.000 2.236 271 N HA -0.021 4.711 4.740 -0.013 0.000 0.196 271 N C 0.929 176.039 175.510 -0.667 0.000 1.114 271 N CA 0.240 53.014 53.050 -0.460 0.000 0.859 271 N CB 0.747 39.068 38.487 -0.277 0.000 0.982 271 N HN 0.283 nan 8.380 nan 0.000 0.493 272 K N -0.397 119.867 120.400 -0.226 0.000 2.244 272 K HA 0.096 4.408 4.320 -0.013 0.000 0.200 272 K C -0.255 176.248 176.600 -0.163 0.000 1.052 272 K CA 0.609 56.723 56.287 -0.288 0.000 0.980 272 K CB 0.505 32.734 32.500 -0.452 0.000 0.838 272 K HN -0.027 nan 8.250 nan 0.000 0.481 273 Y N -1.474 119.054 120.300 0.379 0.000 2.634 273 Y HA 0.293 4.836 4.550 -0.012 0.000 0.340 273 Y C -0.620 175.468 175.900 0.314 0.000 1.058 273 Y CA -1.483 56.785 58.100 0.281 0.000 1.081 273 Y CB 1.220 39.752 38.460 0.120 0.000 1.295 273 Y HN -0.170 nan 8.280 nan 0.000 0.487 274 C N 2.408 121.894 119.300 0.310 0.000 2.305 274 C HA 0.575 5.027 4.460 -0.013 0.000 0.378 274 C C 0.154 175.315 174.990 0.285 0.000 1.047 274 C CA 0.315 59.459 59.018 0.211 0.000 1.385 274 C CB -2.267 25.521 27.740 0.081 0.000 1.825 274 C HN 0.719 nan 8.230 nan 0.000 0.508 275 T N 4.127 118.915 114.554 0.390 0.000 2.864 275 T HA 0.819 5.162 4.350 -0.013 0.000 0.299 275 T C -1.099 173.932 174.700 0.552 0.000 1.166 275 T CA -0.400 61.957 62.100 0.429 0.000 1.007 275 T CB 1.453 70.602 68.868 0.469 0.000 1.219 275 T HN 1.055 nan 8.240 nan 0.000 0.506 276 F N 1.000 121.166 119.950 0.361 0.000 2.719 276 F HA 0.607 5.126 4.527 -0.013 0.000 0.309 276 F C -1.593 174.388 175.800 0.302 0.000 1.138 276 F CA -1.137 57.062 58.000 0.333 0.000 0.943 276 F CB 1.253 40.529 39.000 0.460 0.000 1.304 276 F HN 0.503 nan 8.300 nan 0.000 0.445 277 N N 2.337 121.097 118.700 0.099 0.000 2.469 277 N HA 0.135 4.867 4.740 -0.013 0.000 0.253 277 N C -0.050 175.462 175.510 0.003 0.000 0.970 277 N CA -0.009 53.000 53.050 -0.069 0.000 0.940 277 N CB 1.520 39.939 38.487 -0.114 0.000 1.128 277 N HN 0.991 nan 8.380 nan 0.000 0.503 278 D N 2.489 122.823 120.400 -0.109 0.000 2.123 278 D HA -0.155 4.477 4.640 -0.013 0.000 0.196 278 D C 0.736 177.119 176.300 0.139 0.000 0.992 278 D CA 1.488 55.606 54.000 0.195 0.000 0.833 278 D CB 0.384 41.243 40.800 0.099 0.000 0.954 278 D HN 0.549 nan 8.370 nan 0.000 0.455 279 D N -0.587 119.844 120.400 0.052 0.000 2.219 279 D HA -0.080 4.553 4.640 -0.013 0.000 0.205 279 D C 2.076 178.366 176.300 -0.018 0.000 0.970 279 D CA 0.642 54.662 54.000 0.033 0.000 0.851 279 D CB 0.261 41.074 40.800 0.022 0.000 0.943 279 D HN 0.409 nan 8.370 nan 0.000 0.488 280 I N 0.230 120.745 120.570 -0.090 0.000 2.556 280 I HA -0.135 4.027 4.170 -0.013 0.000 0.251 280 I C 2.220 178.247 176.117 -0.150 0.000 1.105 280 I CA 0.542 61.748 61.300 -0.157 0.000 1.436 280 I CB 0.120 37.925 38.000 -0.324 0.000 1.139 280 I HN -0.187 nan 8.210 nan 0.000 0.438 281 Q N 0.397 120.063 119.800 -0.224 0.000 2.259 281 Q HA 0.079 4.411 4.340 -0.013 0.000 0.201 281 Q C 2.257 177.895 176.000 -0.604 0.000 0.938 281 Q CA 1.062 56.502 55.803 -0.604 0.000 0.872 281 Q CB -0.170 27.915 28.738 -1.089 0.000 0.971 281 Q HN 0.513 nan 8.270 nan 0.000 0.494 282 G N 0.644 109.353 108.800 -0.152 0.000 2.421 282 G HA2 -0.240 3.713 3.960 -0.013 0.000 0.216 282 G HA3 -0.240 3.713 3.960 -0.013 0.000 0.216 282 G C 1.396 176.369 174.900 0.123 0.000 1.171 282 G CA 1.425 46.609 45.100 0.140 0.000 0.775 282 G HN 0.246 nan 8.290 nan 0.000 0.543 283 T N 1.950 116.565 114.554 0.102 0.000 2.684 283 T HA -0.043 4.300 4.350 -0.013 0.000 0.267 283 T C 2.819 177.581 174.700 0.104 0.000 1.036 283 T CA 1.675 63.840 62.100 0.108 0.000 1.148 283 T CB -0.525 68.403 68.868 0.099 0.000 0.863 283 T HN 0.379 nan 8.240 nan 0.000 0.436 284 A N 1.210 124.065 122.820 0.059 0.000 1.917 284 A HA -0.169 4.143 4.320 -0.013 0.000 0.219 284 A C 2.595 180.251 177.584 0.120 0.000 1.182 284 A CA 2.323 54.411 52.037 0.085 0.000 0.633 284 A CB -1.226 17.787 19.000 0.021 0.000 0.819 284 A HN 0.447 nan 8.150 nan 0.000 0.448 285 S N -1.202 114.566 115.700 0.114 0.000 2.353 285 S HA -0.138 4.324 4.470 -0.013 0.000 0.222 285 S C 1.926 176.630 174.600 0.174 0.000 1.035 285 S CA 1.637 59.948 58.200 0.185 0.000 1.025 285 S CB -0.497 62.875 63.200 0.286 0.000 0.902 285 S HN 0.445 nan 8.310 nan 0.000 0.440 286 V N 1.465 121.479 119.914 0.167 0.000 2.667 286 V HA 0.036 4.148 4.120 -0.013 0.000 0.252 286 V C 2.438 178.679 176.094 0.245 0.000 1.065 286 V CA 1.662 64.073 62.300 0.185 0.000 1.083 286 V CB -0.763 31.113 31.823 0.088 0.000 0.692 286 V HN 0.567 nan 8.190 nan 0.000 0.468 287 A N -0.756 122.186 122.820 0.203 0.000 1.898 287 A HA -0.106 4.206 4.320 -0.013 0.000 0.216 287 A C 2.279 180.043 177.584 0.300 0.000 1.181 287 A CA 1.915 54.110 52.037 0.264 0.000 0.620 287 A CB -0.561 18.611 19.000 0.286 0.000 0.819 287 A HN 0.381 nan 8.150 nan 0.000 0.442 288 V N -0.232 119.810 119.914 0.213 0.000 2.548 288 V HA -0.152 3.961 4.120 -0.013 0.000 0.249 288 V C 2.962 179.123 176.094 0.111 0.000 1.055 288 V CA 1.535 63.928 62.300 0.155 0.000 1.065 288 V CB -0.841 31.061 31.823 0.133 0.000 0.681 288 V HN 0.597 nan 8.190 nan 0.000 0.462 289 A N 0.479 123.375 122.820 0.126 0.000 1.933 289 A HA -0.074 4.238 4.320 -0.013 0.000 0.218 289 A C 2.380 179.908 177.584 -0.093 0.000 1.175 289 A CA 1.866 53.936 52.037 0.055 0.000 0.628 289 A CB -1.003 18.075 19.000 0.131 0.000 0.814 289 A HN 0.511 nan 8.150 nan 0.000 0.444 290 G N -0.201 108.548 108.800 -0.086 0.000 2.404 290 G HA2 -0.125 3.828 3.960 -0.013 0.000 0.215 290 G HA3 -0.125 3.828 3.960 -0.013 0.000 0.215 290 G C 1.547 176.441 174.900 -0.010 0.000 1.174 290 G CA 0.943 45.858 45.100 -0.310 0.000 0.780 290 G HN 0.417 nan 8.290 nan 0.000 0.537 291 L N -0.306 120.991 121.223 0.124 0.000 2.083 291 L HA -0.039 4.293 4.340 -0.013 0.000 0.209 291 L C 2.768 179.601 176.870 -0.063 0.000 1.083 291 L CA 0.209 55.043 54.840 -0.010 0.000 0.752 291 L CB -0.379 41.647 42.059 -0.055 0.000 0.899 291 L HN 0.124 nan 8.230 nan 0.000 0.433 292 L N -0.073 121.128 121.223 -0.037 0.000 2.079 292 L HA -0.179 4.153 4.340 -0.013 0.000 0.210 292 L C 2.702 179.540 176.870 -0.055 0.000 1.081 292 L CA 2.053 56.870 54.840 -0.038 0.000 0.752 292 L CB -1.154 40.892 42.059 -0.021 0.000 0.896 292 L HN 0.181 nan 8.230 nan 0.000 0.433 293 A N -1.173 121.594 122.820 -0.089 0.000 1.897 293 A HA -0.007 4.305 4.320 -0.013 0.000 0.215 293 A C 2.452 179.998 177.584 -0.062 0.000 1.181 293 A CA 1.301 53.278 52.037 -0.100 0.000 0.620 293 A CB -0.783 18.104 19.000 -0.189 0.000 0.821 293 A HN 0.362 nan 8.150 nan 0.000 0.443 294 A N 0.005 122.792 122.820 -0.054 0.000 1.972 294 A HA -0.054 4.258 4.320 -0.013 0.000 0.219 294 A C 2.059 179.639 177.584 -0.006 0.000 1.169 294 A CA 1.392 53.417 52.037 -0.019 0.000 0.635 294 A CB -0.647 18.340 19.000 -0.023 0.000 0.810 294 A HN 0.486 nan 8.150 nan 0.000 0.446 295 L N -1.019 120.190 121.223 -0.024 0.000 2.187 295 L HA -0.202 4.130 4.340 -0.013 0.000 0.213 295 L C 2.563 179.451 176.870 0.031 0.000 1.100 295 L CA 1.307 56.159 54.840 0.021 0.000 0.765 295 L CB -0.455 41.611 42.059 0.012 0.000 0.904 295 L HN 0.392 nan 8.230 nan 0.000 0.437 296 R N -0.369 120.137 120.500 0.011 0.000 2.280 296 R HA 0.021 4.353 4.340 -0.013 0.000 0.207 296 R C 1.881 178.192 176.300 0.018 0.000 1.043 296 R CA 0.746 56.852 56.100 0.011 0.000 1.006 296 R CB 0.018 30.316 30.300 -0.003 0.000 0.885 296 R HN 0.423 nan 8.270 nan 0.000 0.467 297 I N -0.425 120.161 120.570 0.027 0.000 3.172 297 I HA -0.087 4.076 4.170 -0.013 0.000 0.278 297 I C 1.883 178.028 176.117 0.045 0.000 1.174 297 I CA 0.902 62.222 61.300 0.034 0.000 1.445 297 I CB 0.157 38.182 38.000 0.041 0.000 1.175 297 I HN 0.129 nan 8.210 nan 0.000 0.447 298 T N -1.372 113.221 114.554 0.065 0.000 3.129 298 T HA 0.039 4.381 4.350 -0.013 0.000 0.251 298 T C 0.768 175.505 174.700 0.062 0.000 1.117 298 T CA -0.347 61.800 62.100 0.078 0.000 1.034 298 T CB -0.365 68.592 68.868 0.148 0.000 0.968 298 T HN 0.402 nan 8.240 nan 0.000 0.526 299 K N 1.956 122.388 120.400 0.053 0.000 3.356 299 K HA -0.257 4.055 4.320 -0.013 0.000 0.270 299 K C -0.613 176.013 176.600 0.042 0.000 0.901 299 K CA 0.936 57.247 56.287 0.040 0.000 0.688 299 K CB -2.546 29.969 32.500 0.025 0.000 1.460 299 K HN 0.756 nan 8.250 nan 0.000 0.458 300 N N -0.222 118.520 118.700 0.070 0.000 3.278 300 N HA 0.450 5.183 4.740 -0.013 0.000 0.307 300 N C -1.055 174.513 175.510 0.097 0.000 1.551 300 N CA -1.190 51.899 53.050 0.064 0.000 0.794 300 N CB 0.930 39.435 38.487 0.030 0.000 1.770 300 N HN 0.165 nan 8.380 nan 0.000 0.612 301 R N -0.551 120.004 120.500 0.092 0.000 2.598 301 R HA 0.367 4.699 4.340 -0.013 0.000 0.279 301 R C 0.716 177.116 176.300 0.166 0.000 0.984 301 R CA -0.931 55.227 56.100 0.097 0.000 0.999 301 R CB 1.266 31.602 30.300 0.061 0.000 1.114 301 R HN 0.441 nan 8.270 nan 0.000 0.493 302 L N 1.999 123.294 121.223 0.120 0.000 2.129 302 L HA -0.208 4.124 4.340 -0.013 0.000 0.212 302 L C 2.001 178.967 176.870 0.160 0.000 1.087 302 L CA 2.133 57.042 54.840 0.116 0.000 0.757 302 L CB -0.511 41.575 42.059 0.044 0.000 0.896 302 L HN 0.800 nan 8.230 nan 0.000 0.434 303 S N -2.590 113.178 115.700 0.113 0.000 2.603 303 S HA -0.075 4.387 4.470 -0.013 0.000 0.229 303 S C 1.417 176.068 174.600 0.085 0.000 0.972 303 S CA 0.719 58.973 58.200 0.089 0.000 0.935 303 S CB -0.501 62.733 63.200 0.056 0.000 0.769 303 S HN 0.495 nan 8.310 nan 0.000 0.536 304 D N 0.624 121.086 120.400 0.103 0.000 2.346 304 D HA 0.127 4.760 4.640 -0.013 0.000 0.206 304 D C 0.152 176.407 176.300 -0.075 0.000 1.001 304 D CA 0.472 54.472 54.000 -0.000 0.000 0.871 304 D CB -0.013 40.748 40.800 -0.064 0.000 0.943 304 D HN 0.514 nan 8.370 nan 0.000 0.518 305 H N -0.439 118.643 119.070 0.019 0.000 2.544 305 H HA 0.374 4.923 4.556 -0.013 0.000 0.365 305 H C 0.012 175.366 175.328 0.044 0.000 1.268 305 H CA 0.286 56.344 56.048 0.017 0.000 1.400 305 H CB 0.874 30.634 29.762 -0.004 0.000 1.538 305 H HN -0.320 nan 8.280 nan 0.000 0.597 306 T N 1.622 116.279 114.554 0.172 0.000 2.965 306 T HA 0.321 4.664 4.350 -0.013 0.000 0.306 306 T C -0.839 173.955 174.700 0.157 0.000 0.991 306 T CA -0.729 61.478 62.100 0.178 0.000 1.001 306 T CB 0.547 69.503 68.868 0.146 0.000 0.984 306 T HN 0.238 nan 8.240 nan 0.000 0.446 307 V N 4.331 124.351 119.914 0.178 0.000 2.509 307 V HA 0.575 4.687 4.120 -0.013 0.000 0.284 307 V C -0.299 175.890 176.094 0.159 0.000 1.047 307 V CA -0.843 61.495 62.300 0.064 0.000 0.952 307 V CB 1.388 33.213 31.823 0.002 0.000 0.988 307 V HN 0.665 nan 8.190 nan 0.000 0.469 308 L N 5.717 126.941 121.223 0.002 0.000 2.349 308 L HA 0.663 4.996 4.340 -0.013 0.000 0.278 308 L C -1.069 175.813 176.870 0.021 0.000 0.996 308 L CA -0.041 54.868 54.840 0.115 0.000 0.825 308 L CB 1.158 43.242 42.059 0.041 0.000 1.243 308 L HN 0.435 nan 8.230 nan 0.000 0.412 309 F N 3.201 123.209 119.950 0.098 0.000 2.421 309 F HA 0.482 5.002 4.527 -0.013 0.000 0.337 309 F C 0.544 176.418 175.800 0.123 0.000 1.105 309 F CA -0.272 57.789 58.000 0.100 0.000 1.049 309 F CB 1.359 40.382 39.000 0.040 0.000 1.139 309 F HN 0.414 nan 8.300 nan 0.000 0.479 310 Q N 2.676 122.688 119.800 0.353 0.000 2.398 310 Q HA 0.539 4.871 4.340 -0.013 0.000 0.251 310 Q C -0.249 175.896 176.000 0.242 0.000 0.999 310 Q CA -0.270 55.704 55.803 0.285 0.000 0.874 310 Q CB 1.149 30.101 28.738 0.356 0.000 1.215 310 Q HN 0.993 nan 8.270 nan 0.000 0.470 311 G N 1.829 110.739 108.800 0.184 0.000 2.592 311 G HA2 0.127 4.079 3.960 -0.013 0.000 0.685 311 G HA3 0.127 4.079 3.960 -0.013 0.000 0.685 311 G C -0.832 174.122 174.900 0.092 0.000 1.278 311 G CA -0.356 44.822 45.100 0.131 0.000 0.822 311 G HN 0.638 nan 8.290 nan 0.000 0.652 312 A N 0.620 123.459 122.820 0.032 0.000 2.843 312 A HA 0.830 5.143 4.320 -0.013 0.000 0.248 312 A C 0.956 178.526 177.584 -0.023 0.000 0.904 312 A CA 1.056 53.065 52.037 -0.047 0.000 1.091 312 A CB -0.025 18.945 19.000 -0.049 0.000 1.208 312 A HN 2.210 nan 8.150 nan 0.000 0.476 313 G N -0.744 108.080 108.800 0.039 0.000 2.890 313 G HA2 0.438 4.390 3.960 -0.013 0.000 0.189 313 G HA3 0.438 4.390 3.960 -0.013 0.000 0.189 313 G C 0.556 175.595 174.900 0.232 0.000 1.342 313 G CA 0.084 45.256 45.100 0.120 0.000 1.026 313 G HN 0.272 nan 8.290 nan 0.000 0.579 314 E N -0.278 120.100 120.200 0.296 0.000 2.086 314 E HA -0.281 4.061 4.350 -0.013 0.000 0.205 314 E C 2.749 179.399 176.600 0.082 0.000 1.027 314 E CA 1.623 58.120 56.400 0.163 0.000 0.830 314 E CB -0.252 29.448 29.700 0.001 0.000 0.751 314 E HN 0.379 nan 8.360 nan 0.000 0.456 315 A N 1.304 124.174 122.820 0.083 0.000 1.873 315 A HA -0.051 4.262 4.320 -0.013 0.000 0.215 315 A C 2.407 180.049 177.584 0.096 0.000 1.186 315 A CA 1.688 53.780 52.037 0.093 0.000 0.616 315 A CB -0.757 18.315 19.000 0.120 0.000 0.823 315 A HN 0.302 nan 8.150 nan 0.000 0.442 316 A N -0.040 122.813 122.820 0.054 0.000 1.851 316 A HA -0.126 4.187 4.320 -0.013 0.000 0.216 316 A C 2.201 179.517 177.584 -0.446 0.000 1.195 316 A CA 1.689 53.604 52.037 -0.203 0.000 0.622 316 A CB -0.835 18.026 19.000 -0.232 0.000 0.831 316 A HN 0.472 nan 8.150 nan 0.000 0.444 317 L N -0.767 120.335 121.223 -0.201 0.000 2.042 317 L HA -0.153 4.179 4.340 -0.013 0.000 0.210 317 L C 2.838 179.714 176.870 0.009 0.000 1.076 317 L CA 1.166 55.947 54.840 -0.098 0.000 0.749 317 L CB -0.817 41.340 42.059 0.164 0.000 0.893 317 L HN 0.533 nan 8.230 nan 0.000 0.432 318 G N 0.079 108.910 108.800 0.051 0.000 2.404 318 G HA2 -0.190 3.762 3.960 -0.013 0.000 0.215 318 G HA3 -0.190 3.762 3.960 -0.013 0.000 0.215 318 G C 1.592 176.521 174.900 0.048 0.000 1.174 318 G CA 0.568 45.689 45.100 0.036 0.000 0.780 318 G HN 0.255 nan 8.290 nan 0.000 0.537 319 I N 1.382 122.000 120.570 0.079 0.000 2.179 319 I HA -0.180 3.983 4.170 -0.013 0.000 0.242 319 I C 3.331 179.562 176.117 0.191 0.000 1.088 319 I CA 0.949 62.364 61.300 0.191 0.000 1.357 319 I CB -0.266 37.972 38.000 0.397 0.000 1.051 319 I HN 0.250 nan 8.210 nan 0.000 0.409 320 A N 0.953 123.769 122.820 -0.007 0.000 1.873 320 A HA -0.309 4.003 4.320 -0.013 0.000 0.218 320 A C 2.197 179.858 177.584 0.128 0.000 1.193 320 A CA 2.326 54.330 52.037 -0.055 0.000 0.629 320 A CB -1.114 17.443 19.000 -0.740 0.000 0.826 320 A HN 0.546 nan 8.150 nan 0.000 0.447 321 N N -0.250 118.529 118.700 0.132 0.000 2.104 321 N HA -0.163 4.569 4.740 -0.013 0.000 0.190 321 N C 1.713 177.300 175.510 0.129 0.000 1.024 321 N CA 1.606 54.753 53.050 0.162 0.000 0.853 321 N CB -0.203 38.366 38.487 0.136 0.000 1.008 321 N HN 0.334 nan 8.380 nan 0.000 0.424 322 L N 1.778 123.075 121.223 0.123 0.000 2.093 322 L HA -0.005 4.327 4.340 -0.013 0.000 0.208 322 L C 2.220 179.166 176.870 0.126 0.000 1.085 322 L CA 0.933 55.846 54.840 0.122 0.000 0.755 322 L CB -0.974 41.161 42.059 0.126 0.000 0.904 322 L HN 0.215 nan 8.230 nan 0.000 0.435 323 I N -1.147 119.513 120.570 0.150 0.000 2.179 323 I HA -0.233 3.929 4.170 -0.013 0.000 0.242 323 I C 1.465 177.656 176.117 0.124 0.000 1.088 323 I CA 0.250 61.636 61.300 0.143 0.000 1.357 323 I CB -0.409 37.700 38.000 0.182 0.000 1.051 323 I HN -0.088 nan 8.210 nan 0.000 0.409 329 K N 1.843 122.260 120.400 0.028 0.000 2.280 329 K HA -0.105 4.208 4.320 -0.013 0.000 0.202 329 K C 1.103 177.717 176.600 0.024 0.000 1.047 329 K CA 1.285 57.587 56.287 0.026 0.000 0.942 329 K CB 0.214 32.732 32.500 0.029 0.000 0.739 329 K HN 0.181 nan 8.250 nan 0.000 0.457 330 E N -1.253 118.963 120.200 0.027 0.000 2.489 330 E HA 0.007 4.349 4.350 -0.013 0.000 0.193 330 E C 0.744 177.356 176.600 0.021 0.000 1.057 330 E CA 0.493 56.908 56.400 0.025 0.000 0.866 330 E CB 0.519 30.238 29.700 0.032 0.000 0.916 330 E HN 0.596 nan 8.360 nan 0.000 0.500 331 G N 0.758 109.570 108.800 0.019 0.000 2.211 331 G HA2 -0.227 3.726 3.960 -0.013 0.000 0.201 331 G HA3 -0.227 3.726 3.960 -0.013 0.000 0.201 331 G C 0.408 175.316 174.900 0.012 0.000 0.997 331 G CA -0.039 45.069 45.100 0.014 0.000 0.652 331 G HN 0.125 nan 8.290 nan 0.000 0.500 332 V N 2.351 122.275 119.914 0.016 0.000 2.924 332 V HA 0.517 4.630 4.120 -0.013 0.000 0.305 332 V C 1.355 177.453 176.094 0.006 0.000 1.073 332 V CA 0.391 62.699 62.300 0.013 0.000 1.098 332 V CB 1.557 33.392 31.823 0.021 0.000 1.000 332 V HN 0.981 nan 8.190 nan 0.000 0.484 333 S N 2.971 118.670 115.700 -0.001 0.000 2.584 333 S HA 0.258 4.721 4.470 -0.013 0.000 0.273 333 S C 0.918 175.508 174.600 -0.016 0.000 1.311 333 S CA -0.513 57.681 58.200 -0.010 0.000 1.034 333 S CB 0.992 64.183 63.200 -0.015 0.000 0.939 333 S HN 0.710 nan 8.310 nan 0.000 0.513 334 K N 0.948 121.334 120.400 -0.024 0.000 2.089 334 K HA -0.219 4.093 4.320 -0.013 0.000 0.210 334 K C 2.086 178.652 176.600 -0.057 0.000 1.048 334 K CA 1.763 58.026 56.287 -0.040 0.000 0.926 334 K CB -0.153 32.316 32.500 -0.053 0.000 0.714 334 K HN 0.798 nan 8.250 nan 0.000 0.448 335 E N 0.814 120.980 120.200 -0.056 0.000 2.031 335 E HA -0.224 4.118 4.350 -0.013 0.000 0.193 335 E C 1.769 178.330 176.600 -0.065 0.000 0.994 335 E CA 1.551 57.912 56.400 -0.066 0.000 0.800 335 E CB 0.040 29.709 29.700 -0.052 0.000 0.752 335 E HN 0.403 nan 8.360 nan 0.000 0.447 336 E N -0.018 120.156 120.200 -0.045 0.000 2.110 336 E HA -0.161 4.182 4.350 -0.013 0.000 0.193 336 E C 1.991 178.575 176.600 -0.027 0.000 0.988 336 E CA 0.796 57.173 56.400 -0.039 0.000 0.804 336 E CB -0.088 29.601 29.700 -0.019 0.000 0.745 336 E HN 0.278 nan 8.360 nan 0.000 0.458 337 A N 1.387 124.202 122.820 -0.009 0.000 1.858 337 A HA -0.195 4.118 4.320 -0.013 0.000 0.216 337 A C 2.163 179.772 177.584 0.042 0.000 1.190 337 A CA 1.225 53.278 52.037 0.027 0.000 0.617 337 A CB -0.688 18.332 19.000 0.034 0.000 0.827 337 A HN 0.161 nan 8.150 nan 0.000 0.443 338 I N -0.333 120.240 120.570 0.004 0.000 2.423 338 I HA -0.248 3.914 4.170 -0.013 0.000 0.254 338 I C 1.915 178.032 176.117 0.000 0.000 1.151 338 I CA 1.094 62.409 61.300 0.025 0.000 1.421 338 I CB -0.222 37.692 38.000 -0.143 0.000 1.079 338 I HN 0.167 nan 8.210 nan 0.000 0.431 339 K N 0.927 121.228 120.400 -0.166 0.000 2.283 339 K HA -0.035 4.278 4.320 -0.013 0.000 0.202 339 K C 1.705 178.141 176.600 -0.273 0.000 1.048 339 K CA 0.890 56.916 56.287 -0.434 0.000 0.948 339 K CB -0.266 32.067 32.500 -0.279 0.000 0.742 339 K HN 0.389 nan 8.250 nan 0.000 0.458 340 R N 0.410 120.889 120.500 -0.035 0.000 2.310 340 R HA 0.235 4.567 4.340 -0.013 0.000 0.202 340 R C 0.476 176.890 176.300 0.190 0.000 0.933 340 R CA 0.144 56.306 56.100 0.103 0.000 1.054 340 R CB 0.134 30.505 30.300 0.118 0.000 0.985 340 R HN 0.133 nan 8.270 nan 0.000 0.489 341 I N 0.422 121.079 120.570 0.145 0.000 2.436 341 I HA 0.283 4.445 4.170 -0.013 0.000 0.289 341 I C -0.758 175.440 176.117 0.134 0.000 1.010 341 I CA -0.744 60.715 61.300 0.265 0.000 1.098 341 I CB 1.284 39.486 38.000 0.336 0.000 1.266 341 I HN -0.128 nan 8.210 nan 0.000 0.434 345 D N 2.406 122.842 120.400 0.061 0.000 2.650 345 D HA 0.399 5.032 4.640 -0.013 0.000 0.255 345 D C 1.504 177.831 176.300 0.044 0.000 1.135 345 D CA 0.137 54.165 54.000 0.047 0.000 1.099 345 D CB 1.306 42.120 40.800 0.024 0.000 1.273 345 D HN 0.581 nan 8.370 nan 0.000 0.628 346 S N -0.743 114.978 115.700 0.034 0.000 2.420 346 S HA -0.196 4.267 4.470 -0.013 0.000 0.237 346 S C 1.246 175.863 174.600 0.028 0.000 1.023 346 S CA 0.825 59.043 58.200 0.030 0.000 0.991 346 S CB -0.382 62.831 63.200 0.022 0.000 0.792 346 S HN 0.412 nan 8.310 nan 0.000 0.488 347 K N 1.379 121.795 120.400 0.026 0.000 2.367 347 K HA 0.388 4.701 4.320 -0.013 0.000 0.194 347 K C 1.231 177.850 176.600 0.032 0.000 1.027 347 K CA 0.674 56.975 56.287 0.025 0.000 1.075 347 K CB 0.278 32.789 32.500 0.019 0.000 0.845 347 K HN 0.601 nan 8.250 nan 0.000 0.529 348 G N 1.058 109.881 108.800 0.039 0.000 2.318 348 G HA2 -0.151 3.802 3.960 -0.013 0.000 0.367 348 G HA3 -0.151 3.802 3.960 -0.013 0.000 0.367 348 G C -1.518 173.413 174.900 0.051 0.000 1.260 348 G CA -0.709 44.418 45.100 0.044 0.000 1.055 348 G HN 0.088 nan 8.290 nan 0.000 0.484 349 L N 0.719 121.971 121.223 0.049 0.000 2.490 349 L HA 0.547 4.879 4.340 -0.013 0.000 0.274 349 L C 0.727 177.644 176.870 0.078 0.000 1.201 349 L CA 0.008 54.882 54.840 0.058 0.000 0.869 349 L CB 0.210 42.271 42.059 0.004 0.000 1.123 349 L HN 0.448 nan 8.230 nan 0.000 0.484 350 I N 6.709 127.337 120.570 0.097 0.000 2.308 350 I HA 0.201 4.363 4.170 -0.013 0.000 0.293 350 I C -0.189 175.986 176.117 0.097 0.000 1.078 350 I CA -0.307 61.037 61.300 0.073 0.000 1.292 350 I CB 0.472 38.498 38.000 0.043 0.000 1.423 350 I HN 0.560 nan 8.210 nan 0.000 0.493 351 V N 3.560 123.533 119.914 0.098 0.000 2.960 351 V HA 0.487 4.599 4.120 -0.013 0.000 0.315 351 V C -0.060 176.080 176.094 0.077 0.000 1.087 351 V CA -1.252 61.132 62.300 0.140 0.000 0.982 351 V CB 1.766 33.718 31.823 0.215 0.000 1.039 351 V HN 0.651 nan 8.190 nan 0.000 0.437 352 K N 1.344 121.793 120.400 0.082 0.000 2.484 352 K HA 0.359 4.671 4.320 -0.013 0.000 0.280 352 K C 1.178 177.805 176.600 0.045 0.000 1.013 352 K CA 1.266 57.581 56.287 0.046 0.000 1.029 352 K CB 0.030 32.566 32.500 0.060 0.000 0.902 352 K HN 1.983 nan 8.250 nan 0.000 0.481 353 G N 2.954 111.766 108.800 0.021 0.000 2.162 353 G HA2 -0.325 3.627 3.960 -0.013 0.000 0.260 353 G HA3 -0.325 3.627 3.960 -0.013 0.000 0.260 353 G C 0.359 175.271 174.900 0.020 0.000 0.976 353 G CA 0.505 45.616 45.100 0.018 0.000 0.655 353 G HN 0.731 nan 8.290 nan 0.000 0.533 357 S N 1.300 116.997 115.700 -0.004 0.000 3.681 357 S HA 0.618 5.081 4.470 -0.013 0.000 0.203 357 S C -0.793 173.793 174.600 -0.022 0.000 1.408 357 S CA -0.045 58.147 58.200 -0.013 0.000 0.942 357 S CB -0.396 62.798 63.200 -0.010 0.000 1.437 357 S HN 0.325 nan 8.310 nan 0.000 0.482 358 L N 2.519 123.723 121.223 -0.031 0.000 2.334 358 L HA 0.613 4.946 4.340 -0.013 0.000 0.272 358 L C 0.824 177.653 176.870 -0.069 0.000 1.020 358 L CA -0.091 54.721 54.840 -0.046 0.000 0.812 358 L CB 1.729 43.761 42.059 -0.044 0.000 1.264 358 L HN 0.456 nan 8.230 nan 0.000 0.439 359 T N -1.165 113.333 114.554 -0.094 0.000 2.952 359 T HA 0.511 4.854 4.350 -0.013 0.000 0.286 359 T C -2.120 172.483 174.700 -0.161 0.000 1.024 359 T CA -1.894 60.130 62.100 -0.127 0.000 1.029 359 T CB 1.593 70.365 68.868 -0.161 0.000 1.094 359 T HN 0.392 nan 8.240 nan 0.000 0.515 360 P HA -0.066 nan 4.420 nan 0.000 0.216 360 P C 1.017 178.097 177.300 -0.366 0.000 1.150 360 P CA 1.131 64.086 63.100 -0.242 0.000 0.843 360 P CB 0.067 31.645 31.700 -0.204 0.000 0.787 361 E N -0.517 119.501 120.200 -0.305 0.000 2.158 361 E HA -0.083 4.260 4.350 -0.013 0.000 0.191 361 E C 1.856 178.404 176.600 -0.086 0.000 0.982 361 E CA 0.960 57.211 56.400 -0.249 0.000 0.823 361 E CB -0.440 29.107 29.700 -0.255 0.000 0.766 361 E HN 0.266 nan 8.360 nan 0.000 0.468 362 K N 0.420 120.762 120.400 -0.097 0.000 2.103 362 K HA -0.122 4.190 4.320 -0.013 0.000 0.204 362 K C 2.002 178.603 176.600 0.001 0.000 1.052 362 K CA 1.027 57.315 56.287 0.001 0.000 0.945 362 K CB 0.010 32.481 32.500 -0.048 0.000 0.722 362 K HN -0.040 nan 8.250 nan 0.000 0.443 363 E N 0.574 120.709 120.200 -0.108 0.000 2.219 363 E HA -0.218 4.124 4.350 -0.013 0.000 0.198 363 E C 1.678 178.196 176.600 -0.136 0.000 0.998 363 E CA 1.260 57.583 56.400 -0.128 0.000 0.818 363 E CB -0.068 29.531 29.700 -0.168 0.000 0.741 363 E HN 0.279 nan 8.360 nan 0.000 0.477 364 H N -1.449 117.502 119.070 -0.200 0.000 2.387 364 H HA -0.126 4.422 4.556 -0.013 0.000 0.299 364 H C 0.804 175.701 175.328 -0.719 0.000 1.099 364 H CA 1.290 57.063 56.048 -0.458 0.000 1.315 364 H CB -0.140 29.247 29.762 -0.626 0.000 1.380 364 H HN 0.258 nan 8.280 nan 0.000 0.513 365 F N -0.604 119.254 119.950 -0.154 0.000 2.668 365 F HA 0.413 4.932 4.527 -0.013 0.000 0.301 365 F C 0.982 176.268 175.800 -0.858 0.000 1.106 365 F CA -0.254 57.458 58.000 -0.481 0.000 1.289 365 F CB 0.263 39.075 39.000 -0.313 0.000 1.006 365 F HN -0.055 nan 8.300 nan 0.000 0.535 366 A N 0.931 123.516 122.820 -0.391 0.000 2.376 366 A HA 0.367 4.679 4.320 -0.013 0.000 0.298 366 A C -0.241 177.171 177.584 -0.287 0.000 1.271 366 A CA -0.140 51.733 52.037 -0.274 0.000 0.926 366 A CB -0.479 18.461 19.000 -0.099 0.000 1.141 366 A HN 0.245 nan 8.150 nan 0.000 0.539 367 H N 1.195 120.223 119.070 -0.071 0.000 2.544 367 H HA 0.283 4.831 4.556 -0.013 0.000 0.342 367 H C -0.092 175.323 175.328 0.144 0.000 1.185 367 H CA -0.903 55.099 56.048 -0.076 0.000 1.264 367 H CB 0.763 30.263 29.762 -0.436 0.000 1.607 367 H HN 0.672 nan 8.280 nan 0.000 0.550 368 E N 1.918 122.290 120.200 0.287 0.000 2.351 368 E HA 0.116 4.458 4.350 -0.013 0.000 0.266 368 E C -0.059 176.771 176.600 0.383 0.000 1.031 368 E CA 0.522 57.071 56.400 0.247 0.000 0.911 368 E CB 0.508 30.301 29.700 0.156 0.000 0.986 368 E HN 0.415 nan 8.360 nan 0.000 0.446 369 H N 0.922 120.115 119.070 0.205 0.000 3.020 369 H HA 0.046 4.594 4.556 -0.013 0.000 0.303 369 H C -0.448 174.949 175.328 0.116 0.000 1.332 369 H CA -0.902 55.257 56.048 0.186 0.000 1.282 369 H CB 0.679 30.625 29.762 0.306 0.000 1.928 369 H HN 0.764 nan 8.280 nan 0.000 0.519 376 N N 2.543 121.262 118.700 0.031 0.000 2.452 376 N HA -0.025 4.708 4.740 -0.013 0.000 0.266 376 N C 0.873 176.402 175.510 0.031 0.000 1.175 376 N CA 0.100 53.168 53.050 0.031 0.000 0.945 376 N CB 1.322 39.824 38.487 0.025 0.000 1.063 376 N HN 0.221 nan 8.380 nan 0.000 0.472 377 L N 4.863 126.112 121.223 0.044 0.000 2.046 377 L HA -0.093 4.239 4.340 -0.013 0.000 0.208 377 L C 2.141 179.029 176.870 0.031 0.000 1.077 377 L CA 1.867 56.737 54.840 0.050 0.000 0.747 377 L CB -0.659 41.454 42.059 0.090 0.000 0.896 377 L HN 0.745 nan 8.230 nan 0.000 0.432 378 E N -0.621 119.597 120.200 0.030 0.000 2.058 378 E HA -0.273 4.070 4.350 -0.013 0.000 0.194 378 E C 1.704 178.319 176.600 0.024 0.000 0.997 378 E CA 1.773 58.185 56.400 0.020 0.000 0.801 378 E CB -0.062 29.646 29.700 0.013 0.000 0.746 378 E HN 0.588 nan 8.360 nan 0.000 0.450 379 D N 0.204 120.616 120.400 0.020 0.000 2.144 379 D HA -0.150 4.482 4.640 -0.013 0.000 0.199 379 D C 1.890 178.191 176.300 0.002 0.000 0.984 379 D CA 1.040 55.052 54.000 0.019 0.000 0.834 379 D CB -0.079 40.733 40.800 0.019 0.000 0.955 379 D HN 0.276 nan 8.370 nan 0.000 0.465 380 I N 0.079 120.642 120.570 -0.012 0.000 2.226 380 I HA -0.224 3.938 4.170 -0.013 0.000 0.245 380 I C 2.212 178.278 176.117 -0.086 0.000 1.100 380 I CA 0.637 61.900 61.300 -0.063 0.000 1.374 380 I CB -0.165 37.803 38.000 -0.055 0.000 1.057 380 I HN -0.055 nan 8.210 nan 0.000 0.413 381 V N 1.037 120.932 119.914 -0.031 0.000 2.343 381 V HA -0.294 3.819 4.120 -0.013 0.000 0.247 381 V C 2.420 178.543 176.094 0.048 0.000 1.051 381 V CA 1.843 64.141 62.300 -0.003 0.000 1.036 381 V CB -0.635 31.208 31.823 0.033 0.000 0.654 381 V HN 0.397 nan 8.190 nan 0.000 0.451 382 K N -0.400 120.059 120.400 0.098 0.000 2.057 382 K HA -0.211 4.101 4.320 -0.013 0.000 0.207 382 K C 2.036 178.569 176.600 -0.112 0.000 1.049 382 K CA 1.658 58.036 56.287 0.151 0.000 0.931 382 K CB -0.303 32.285 32.500 0.147 0.000 0.714 382 K HN 0.485 nan 8.250 nan 0.000 0.440 383 D N 1.140 121.475 120.400 -0.109 0.000 2.085 383 D HA -0.116 4.516 4.640 -0.013 0.000 0.199 383 D C 1.853 178.000 176.300 -0.255 0.000 0.981 383 D CA 0.942 54.858 54.000 -0.141 0.000 0.834 383 D CB 0.143 40.916 40.800 -0.044 0.000 0.992 383 D HN -0.033 nan 8.370 nan 0.000 0.457 384 I N 0.829 121.200 120.570 -0.331 0.000 2.394 384 I HA -0.154 4.008 4.170 -0.013 0.000 0.251 384 I C 0.743 176.631 176.117 -0.383 0.000 1.136 384 I CA 0.651 61.675 61.300 -0.460 0.000 1.425 384 I CB -0.823 36.818 38.000 -0.598 0.000 1.079 384 I HN 0.197 nan 8.210 nan 0.000 0.425 385 K N 0.712 120.847 120.400 -0.442 0.000 3.451 385 K HA -0.150 4.163 4.320 -0.013 0.000 0.273 385 K C -2.158 174.283 176.600 -0.265 0.000 0.944 385 K CA -0.146 55.763 56.287 -0.631 0.000 0.734 385 K CB -1.417 30.529 32.500 -0.922 0.000 1.437 385 K HN 0.368 nan 8.250 nan 0.000 0.454 386 P HA -0.010 nan 4.420 nan 0.000 0.274 386 P C 0.798 178.103 177.300 0.009 0.000 1.246 386 P CA 0.056 63.132 63.100 -0.039 0.000 0.795 386 P CB 0.977 32.657 31.700 -0.034 0.000 1.006 387 T N -2.605 111.966 114.554 0.029 0.000 3.040 387 T HA 0.163 4.506 4.350 -0.013 0.000 0.252 387 T C 0.640 175.379 174.700 0.064 0.000 1.064 387 T CA 0.219 62.354 62.100 0.059 0.000 1.110 387 T CB -0.160 68.736 68.868 0.046 0.000 0.921 387 T HN 0.188 nan 8.240 nan 0.000 0.480 388 V N 1.935 121.846 119.914 -0.005 0.000 2.531 388 V HA 0.528 4.640 4.120 -0.013 0.000 0.301 388 V C -0.818 175.147 176.094 -0.214 0.000 1.034 388 V CA -1.034 61.168 62.300 -0.164 0.000 0.865 388 V CB 2.156 33.820 31.823 -0.265 0.000 0.995 388 V HN 0.407 nan 8.190 nan 0.000 0.424 389 L N 6.065 127.142 121.223 -0.243 0.000 2.298 389 L HA 0.630 4.962 4.340 -0.013 0.000 0.284 389 L C -1.047 175.748 176.870 -0.125 0.000 1.013 389 L CA -0.417 54.284 54.840 -0.232 0.000 0.824 389 L CB 1.283 43.127 42.059 -0.358 0.000 1.221 389 L HN 0.584 nan 8.230 nan 0.000 0.418 390 I N 4.129 124.631 120.570 -0.114 0.000 2.362 390 I HA 0.353 4.515 4.170 -0.013 0.000 0.289 390 I C 0.500 176.802 176.117 0.309 0.000 0.994 390 I CA -0.469 60.852 61.300 0.036 0.000 1.158 390 I CB 1.854 39.617 38.000 -0.395 0.000 1.315 390 I HN 0.604 nan 8.210 nan 0.000 0.451 391 G N 5.418 114.469 108.800 0.419 0.000 2.347 391 G HA2 0.519 4.471 3.960 -0.013 0.000 0.314 391 G HA3 0.519 4.471 3.960 -0.013 0.000 0.314 391 G C -0.168 174.820 174.900 0.147 0.000 1.126 391 G CA -0.293 44.953 45.100 0.244 0.000 0.929 391 G HN 0.534 nan 8.290 nan 0.000 0.441 392 V N -0.029 119.987 119.914 0.171 0.000 2.886 392 V HA 0.674 4.786 4.120 -0.013 0.000 0.368 392 V C 0.497 176.659 176.094 0.113 0.000 1.313 392 V CA -0.028 62.358 62.300 0.143 0.000 1.491 392 V CB 0.312 32.258 31.823 0.205 0.000 1.345 392 V HN 0.927 nan 8.190 nan 0.000 0.646 393 A N 0.702 123.567 122.820 0.074 0.000 2.585 393 A HA 0.835 5.148 4.320 -0.013 0.000 0.266 393 A C 1.552 179.155 177.584 0.032 0.000 1.178 393 A CA 0.452 52.526 52.037 0.062 0.000 0.966 393 A CB 0.348 19.393 19.000 0.076 0.000 1.170 393 A HN 2.194 nan 8.150 nan 0.000 0.558 394 A N 0.055 122.884 122.820 0.015 0.000 2.783 394 A HA -0.155 4.158 4.320 -0.013 0.000 0.292 394 A C 0.049 177.630 177.584 -0.004 0.000 1.495 394 A CA 1.130 53.169 52.037 0.002 0.000 0.787 394 A CB -2.221 16.783 19.000 0.007 0.000 1.017 394 A HN 0.568 nan 8.150 nan 0.000 0.516 395 I N 0.600 121.160 120.570 -0.016 0.000 2.347 395 I HA 0.332 4.495 4.170 -0.013 0.000 0.283 395 I C 1.753 177.853 176.117 -0.029 0.000 1.058 395 I CA 0.508 61.801 61.300 -0.011 0.000 1.202 395 I CB -0.427 37.577 38.000 0.006 0.000 1.386 395 I HN 0.556 nan 8.210 nan 0.000 0.475 396 G N 5.867 114.661 108.800 -0.010 0.000 3.725 396 G HA2 -0.324 3.629 3.960 -0.013 0.000 0.331 396 G HA3 -0.324 3.629 3.960 -0.013 0.000 0.331 396 G C 0.917 175.808 174.900 -0.014 0.000 0.871 396 G CA 0.821 45.920 45.100 -0.002 0.000 0.725 396 G HN 0.776 nan 8.290 nan 0.000 1.346 397 G N -0.338 108.465 108.800 0.004 0.000 4.178 397 G HA2 0.578 4.530 3.960 -0.013 0.000 0.287 397 G HA3 0.578 4.530 3.960 -0.013 0.000 0.287 397 G C 1.164 176.080 174.900 0.027 0.000 1.293 397 G CA 0.950 46.056 45.100 0.011 0.000 1.393 397 G HN 1.081 nan 8.290 nan 0.000 0.623 398 A N 0.906 123.718 122.820 -0.013 0.000 1.948 398 A HA -0.031 4.281 4.320 -0.013 0.000 0.220 398 A C 0.880 178.655 177.584 0.318 0.000 1.177 398 A CA 0.718 52.806 52.037 0.084 0.000 0.636 398 A CB -0.327 18.684 19.000 0.018 0.000 0.815 398 A HN 0.343 nan 8.150 nan 0.000 0.449 399 F N 2.205 122.187 119.950 0.054 0.000 2.605 399 F HA 0.238 4.758 4.527 -0.013 0.000 0.352 399 F C 1.402 177.208 175.800 0.009 0.000 1.236 399 F CA -0.715 57.312 58.000 0.044 0.000 1.267 399 F CB -1.384 37.665 39.000 0.082 0.000 1.632 399 F HN 0.179 nan 8.300 nan 0.000 0.639 400 T N -1.718 112.929 114.554 0.154 0.000 2.680 400 T HA 0.001 4.343 4.350 -0.013 0.000 0.314 400 T C 1.413 176.047 174.700 -0.111 0.000 1.045 400 T CA -0.380 61.725 62.100 0.007 0.000 1.025 400 T CB 0.950 69.803 68.868 -0.024 0.000 1.000 400 T HN 0.525 nan 8.240 nan 0.000 0.535 401 Q N 0.239 119.833 119.800 -0.343 0.000 2.014 401 Q HA -0.250 4.083 4.340 -0.013 0.000 0.207 401 Q C 2.563 178.348 176.000 -0.358 0.000 0.993 401 Q CA 2.219 57.575 55.803 -0.745 0.000 0.850 401 Q CB -0.333 27.860 28.738 -0.908 0.000 0.916 401 Q HN 0.705 nan 8.270 nan 0.000 0.417 402 Q N 0.494 120.151 119.800 -0.238 0.000 1.998 402 Q HA -0.190 4.143 4.340 -0.013 0.000 0.209 402 Q C 2.003 177.931 176.000 -0.119 0.000 1.002 402 Q CA 1.730 57.444 55.803 -0.149 0.000 0.858 402 Q CB -0.495 28.184 28.738 -0.099 0.000 0.932 402 Q HN 0.420 nan 8.270 nan 0.000 0.416 403 I N -0.113 120.406 120.570 -0.085 0.000 2.208 403 I HA -0.298 3.864 4.170 -0.013 0.000 0.245 403 I C 2.087 178.143 176.117 -0.101 0.000 1.097 403 I CA 1.106 62.358 61.300 -0.080 0.000 1.363 403 I CB -0.346 37.621 38.000 -0.055 0.000 1.051 403 I HN 0.184 nan 8.210 nan 0.000 0.413 404 L N -0.066 121.119 121.223 -0.064 0.000 2.046 404 L HA -0.249 4.084 4.340 -0.013 0.000 0.208 404 L C 2.679 179.526 176.870 -0.038 0.000 1.077 404 L CA 1.496 56.326 54.840 -0.017 0.000 0.747 404 L CB -0.639 41.476 42.059 0.092 0.000 0.896 404 L HN 0.346 nan 8.230 nan 0.000 0.432 405 Q N -0.438 119.322 119.800 -0.067 0.000 2.079 405 Q HA -0.097 4.235 4.340 -0.013 0.000 0.200 405 Q C 0.472 176.352 176.000 -0.200 0.000 0.974 405 Q CA 0.527 56.276 55.803 -0.089 0.000 0.840 405 Q CB -0.095 28.591 28.738 -0.087 0.000 0.898 405 Q HN 0.462 nan 8.270 nan 0.000 0.430 409 A N -0.210 122.456 122.820 -0.258 0.000 1.887 409 A HA 0.409 4.721 4.320 -0.013 0.000 0.212 409 A C 1.481 178.969 177.584 -0.159 0.000 1.198 409 A CA 1.553 53.425 52.037 -0.276 0.000 0.628 409 A CB -0.609 18.117 19.000 -0.458 0.000 0.847 409 A HN 0.565 nan 8.150 nan 0.000 0.449 410 F N 0.977 120.912 119.950 -0.025 0.000 2.615 410 F HA 0.172 4.691 4.527 -0.013 0.000 0.297 410 F C 0.355 176.137 175.800 -0.029 0.000 1.124 410 F CA -0.133 57.849 58.000 -0.030 0.000 1.451 410 F CB -0.313 38.663 39.000 -0.040 0.000 1.103 410 F HN 0.082 nan 8.300 nan 0.000 0.569 411 N N 0.315 119.090 118.700 0.125 0.000 2.258 411 N HA 0.128 4.861 4.740 -0.013 0.000 0.299 411 N C 0.799 176.331 175.510 0.036 0.000 1.047 411 N CA -0.412 52.682 53.050 0.073 0.000 0.814 411 N CB 2.386 40.915 38.487 0.071 0.000 1.413 411 N HN -0.030 nan 8.380 nan 0.000 0.478 412 K N 1.343 121.760 120.400 0.028 0.000 2.057 412 K HA -0.020 4.292 4.320 -0.013 0.000 0.207 412 K C -0.097 176.520 176.600 0.028 0.000 1.049 412 K CA 1.388 57.688 56.287 0.021 0.000 0.931 412 K CB 0.324 32.833 32.500 0.016 0.000 0.714 412 K HN 0.414 nan 8.250 nan 0.000 0.440 413 R N 1.220 121.743 120.500 0.039 0.000 2.850 413 R HA 0.243 4.575 4.340 -0.013 0.000 0.266 413 R C -2.681 173.661 176.300 0.070 0.000 1.782 413 R CA -1.570 54.563 56.100 0.055 0.000 1.310 413 R CB 1.749 32.083 30.300 0.057 0.000 1.337 413 R HN 0.200 nan 8.270 nan 0.000 0.546 414 P HA 0.080 nan 4.420 nan 0.000 0.268 414 P C -0.218 177.124 177.300 0.069 0.000 1.205 414 P CA 0.132 63.267 63.100 0.059 0.000 0.771 414 P CB 1.201 32.927 31.700 0.043 0.000 0.858 415 I N 4.014 124.593 120.570 0.014 0.000 2.307 415 I HA 0.258 4.420 4.170 -0.013 0.000 0.289 415 I C 0.305 176.367 176.117 -0.093 0.000 1.021 415 I CA -0.662 60.609 61.300 -0.048 0.000 1.224 415 I CB 0.737 38.605 38.000 -0.221 0.000 1.376 415 I HN 0.086 nan 8.210 nan 0.000 0.470 416 I N 6.993 127.643 120.570 0.134 0.000 2.362 416 I HA 0.341 4.504 4.170 -0.013 0.000 0.289 416 I C -0.641 175.765 176.117 0.483 0.000 0.994 416 I CA -0.435 61.034 61.300 0.283 0.000 1.158 416 I CB 1.131 39.413 38.000 0.470 0.000 1.315 416 I HN 0.283 nan 8.210 nan 0.000 0.451 417 F N 4.675 124.705 119.950 0.133 0.000 2.375 417 F HA 0.499 5.018 4.527 -0.012 0.000 0.361 417 F C 0.617 176.468 175.800 0.086 0.000 1.117 417 F CA -1.726 56.264 58.000 -0.016 0.000 1.037 417 F CB 1.675 40.678 39.000 0.006 0.000 1.192 417 F HN 0.489 nan 8.300 nan 0.000 0.452 418 A N 5.701 128.554 122.820 0.056 0.000 2.736 418 A HA 0.495 4.807 4.320 -0.013 0.000 0.335 418 A C 0.726 178.319 177.584 0.014 0.000 1.446 418 A CA -0.236 51.846 52.037 0.075 0.000 1.028 418 A CB -0.289 18.868 19.000 0.262 0.000 1.154 418 A HN 0.831 nan 8.150 nan 0.000 0.507 419 L N 0.801 122.047 121.223 0.039 0.000 2.446 419 L HA 0.037 4.369 4.340 -0.013 0.000 0.219 419 L C 0.938 177.824 176.870 0.026 0.000 1.116 419 L CA 0.184 55.038 54.840 0.023 0.000 0.844 419 L CB -0.202 41.898 42.059 0.069 0.000 0.970 419 L HN 0.511 nan 8.230 nan 0.000 0.457 420 S N 1.084 116.796 115.700 0.020 0.000 2.560 420 S HA 0.122 4.584 4.470 -0.013 0.000 0.284 420 S C 0.134 174.736 174.600 0.004 0.000 1.327 420 S CA -0.155 58.052 58.200 0.012 0.000 1.055 420 S CB 0.344 63.541 63.200 -0.004 0.000 0.868 420 S HN 0.258 nan 8.310 nan 0.000 0.506 421 N N 2.734 121.427 118.700 -0.013 0.000 2.328 421 N HA 0.538 5.270 4.740 -0.013 0.000 0.299 421 N C -2.581 172.901 175.510 -0.046 0.000 1.179 421 N CA -1.537 51.489 53.050 -0.040 0.000 0.793 421 N CB 1.701 40.146 38.487 -0.069 0.000 1.366 421 N HN 0.286 nan 8.380 nan 0.000 0.493 422 P HA 0.170 nan 4.420 nan 0.000 0.312 422 P C 0.497 177.764 177.300 -0.055 0.000 1.308 422 P CA 0.006 63.060 63.100 -0.075 0.000 0.743 422 P CB 0.329 31.979 31.700 -0.083 0.000 1.364 423 T N -0.877 113.624 114.554 -0.088 0.000 2.721 423 T HA -0.192 4.150 4.350 -0.013 0.000 0.268 423 T C 1.904 176.612 174.700 0.015 0.000 1.038 423 T CA 2.354 64.398 62.100 -0.094 0.000 1.145 423 T CB -1.107 67.650 68.868 -0.185 0.000 0.858 423 T HN 0.535 nan 8.240 nan 0.000 0.459 424 S N 0.363 116.065 115.700 0.003 0.000 2.469 424 S HA -0.084 4.379 4.470 -0.013 0.000 0.238 424 S C 1.646 176.263 174.600 0.028 0.000 0.998 424 S CA 0.717 58.932 58.200 0.025 0.000 0.957 424 S CB -0.140 63.064 63.200 0.008 0.000 0.764 424 S HN 0.284 nan 8.310 nan 0.000 0.514 425 K N 0.977 121.389 120.400 0.020 0.000 2.355 425 K HA 0.401 4.714 4.320 -0.013 0.000 0.198 425 K C 0.538 177.148 176.600 0.017 0.000 1.039 425 K CA 0.396 56.690 56.287 0.011 0.000 1.075 425 K CB -0.042 32.456 32.500 -0.004 0.000 0.870 425 K HN 0.365 nan 8.250 nan 0.000 0.540 426 A N 1.934 124.795 122.820 0.067 0.000 2.566 426 A HA -0.029 4.283 4.320 -0.013 0.000 0.245 426 A C 0.815 178.415 177.584 0.027 0.000 1.056 426 A CA 0.139 52.244 52.037 0.112 0.000 0.757 426 A CB 0.143 19.342 19.000 0.331 0.000 0.979 426 A HN 0.144 nan 8.150 nan 0.000 0.508 427 E N 0.315 120.437 120.200 -0.130 0.000 2.273 427 E HA -0.084 4.258 4.350 -0.013 0.000 0.198 427 E C 0.653 177.143 176.600 -0.182 0.000 1.002 427 E CA 1.650 57.812 56.400 -0.396 0.000 0.828 427 E CB -0.552 28.396 29.700 -1.253 0.000 0.747 427 E HN 1.013 nan 8.360 nan 0.000 0.491 428 C N -4.765 114.542 119.300 0.012 0.000 3.197 428 C HA 0.490 4.942 4.460 -0.013 0.000 0.343 428 C C -0.070 174.849 174.990 -0.119 0.000 1.291 428 C CA -1.253 57.774 59.018 0.016 0.000 1.191 428 C CB 1.086 28.880 27.740 0.090 0.000 1.444 428 C HN 0.011 nan 8.230 nan 0.000 0.468 429 T N 1.119 115.442 114.554 -0.385 0.000 2.874 429 T HA 0.583 4.925 4.350 -0.013 0.000 0.281 429 T C 1.401 175.366 174.700 -1.226 0.000 0.994 429 T CA 0.301 61.822 62.100 -0.966 0.000 1.015 429 T CB 1.469 69.977 68.868 -0.599 0.000 1.028 429 T HN 1.422 nan 8.240 nan 0.000 0.523 430 A N 1.112 123.050 122.820 -1.470 0.000 1.877 430 A HA -0.083 4.230 4.320 -0.013 0.000 0.216 430 A C 2.210 179.232 177.584 -0.937 0.000 1.186 430 A CA 1.127 52.396 52.037 -1.280 0.000 0.620 430 A CB -0.511 18.129 19.000 -0.600 0.000 0.822 430 A HN 0.807 nan 8.150 nan 0.000 0.443 431 E N 0.189 120.053 120.200 -0.560 0.000 2.049 431 E HA -0.269 4.073 4.350 -0.013 0.000 0.198 431 E C 2.195 178.571 176.600 -0.372 0.000 1.007 431 E CA 1.843 58.050 56.400 -0.322 0.000 0.809 431 E CB -0.529 29.038 29.700 -0.222 0.000 0.749 431 E HN 0.809 nan 8.360 nan 0.000 0.450 432 Q N 0.243 119.798 119.800 -0.409 0.000 2.020 432 Q HA -0.124 4.208 4.340 -0.013 0.000 0.202 432 Q C 2.342 178.155 176.000 -0.311 0.000 0.982 432 Q CA 0.883 56.489 55.803 -0.328 0.000 0.838 432 Q CB -0.252 28.421 28.738 -0.110 0.000 0.899 432 Q HN 0.207 nan 8.270 nan 0.000 0.423 433 L N 0.350 121.291 121.223 -0.470 0.000 1.971 433 L HA -0.255 4.077 4.340 -0.013 0.000 0.215 433 L C 2.045 178.794 176.870 -0.202 0.000 1.072 433 L CA 2.035 56.623 54.840 -0.418 0.000 0.758 433 L CB -0.923 40.538 42.059 -0.997 0.000 0.889 433 L HN 0.405 nan 8.230 nan 0.000 0.433 434 Y N 0.071 120.212 120.300 -0.265 0.000 2.274 434 Y HA -0.297 4.246 4.550 -0.013 0.000 0.290 434 Y C 2.844 178.632 175.900 -0.187 0.000 1.145 434 Y CA 1.281 59.277 58.100 -0.174 0.000 1.203 434 Y CB -0.108 38.256 38.460 -0.161 0.000 0.984 434 Y HN 0.326 nan 8.280 nan 0.000 0.533 435 K N 0.129 120.435 120.400 -0.156 0.000 2.007 435 K HA -0.176 4.136 4.320 -0.013 0.000 0.206 435 K C 1.219 177.658 176.600 -0.269 0.000 1.047 435 K CA 1.422 57.524 56.287 -0.308 0.000 0.937 435 K CB -0.369 31.766 32.500 -0.608 0.000 0.718 435 K HN 0.190 nan 8.250 nan 0.000 0.438 436 Y N 0.953 121.233 120.300 -0.033 0.000 2.578 436 Y HA -0.013 4.530 4.550 -0.013 0.000 0.297 436 Y C 1.546 177.427 175.900 -0.031 0.000 1.176 436 Y CA 1.005 59.084 58.100 -0.036 0.000 1.315 436 Y CB -0.090 38.343 38.460 -0.046 0.000 1.031 436 Y HN 0.275 nan 8.280 nan 0.000 0.524 437 T N -4.305 110.303 114.554 0.090 0.000 3.145 437 T HA 0.201 4.544 4.350 -0.013 0.000 0.281 437 T C 0.197 174.923 174.700 0.043 0.000 1.003 437 T CA -0.238 61.902 62.100 0.066 0.000 0.901 437 T CB -0.363 68.556 68.868 0.085 0.000 1.112 437 T HN 0.243 nan 8.240 nan 0.000 0.535 438 E N 1.017 121.232 120.200 0.025 0.000 2.269 438 E HA -0.190 4.152 4.350 -0.013 0.000 0.223 438 E C 1.165 177.762 176.600 -0.005 0.000 1.244 438 E CA 0.560 56.961 56.400 0.001 0.000 0.713 438 E CB -1.853 27.848 29.700 0.000 0.000 1.178 438 E HN 0.945 nan 8.360 nan 0.000 0.370 439 G N -0.327 108.475 108.800 0.004 0.000 2.196 439 G HA2 -0.442 3.510 3.960 -0.013 0.000 0.268 439 G HA3 -0.442 3.510 3.960 -0.013 0.000 0.268 439 G C 0.849 175.736 174.900 -0.022 0.000 0.975 439 G CA 0.844 45.915 45.100 -0.048 0.000 0.648 439 G HN 0.449 nan 8.290 nan 0.000 0.538 440 R N 0.386 120.905 120.500 0.031 0.000 2.254 440 R HA 0.230 4.563 4.340 -0.013 0.000 0.195 440 R C 1.800 178.156 176.300 0.093 0.000 0.957 440 R CA 0.429 56.554 56.100 0.042 0.000 1.024 440 R CB 0.191 30.508 30.300 0.029 0.000 0.952 440 R HN 0.371 nan 8.270 nan 0.000 0.484 441 G N 1.337 110.229 108.800 0.154 0.000 2.406 441 G HA2 0.274 4.227 3.960 -0.013 0.000 0.251 441 G HA3 0.274 4.227 3.960 -0.013 0.000 0.251 441 G C -0.161 174.935 174.900 0.326 0.000 1.271 441 G CA -0.445 44.785 45.100 0.216 0.000 0.859 441 G HN 0.089 nan 8.290 nan 0.000 0.540 442 I N 2.178 122.919 120.570 0.286 0.000 2.297 442 I HA 0.265 4.428 4.170 -0.013 0.000 0.291 442 I C -0.536 175.848 176.117 0.445 0.000 1.033 442 I CA -0.427 61.069 61.300 0.327 0.000 1.253 442 I CB 0.776 38.900 38.000 0.206 0.000 1.396 442 I HN 0.283 nan 8.210 nan 0.000 0.476 443 F N 5.953 126.097 119.950 0.323 0.000 2.483 443 F HA 0.840 5.359 4.527 -0.013 0.000 0.329 443 F C -0.166 175.798 175.800 0.273 0.000 1.064 443 F CA -0.550 57.596 58.000 0.244 0.000 0.986 443 F CB 1.715 40.689 39.000 -0.043 0.000 1.218 443 F HN 0.472 nan 8.300 nan 0.000 0.484 444 A N 2.347 124.824 122.820 -0.573 0.000 2.577 444 A HA 0.681 4.993 4.320 -0.013 0.000 0.297 444 A C -1.447 175.609 177.584 -0.881 0.000 1.060 444 A CA -0.123 51.632 52.037 -0.471 0.000 0.697 444 A CB 1.126 19.903 19.000 -0.373 0.000 1.281 444 A HN 1.133 nan 8.150 nan 0.000 0.402 445 S N -0.097 115.349 115.700 -0.423 0.000 2.651 445 S HA 0.733 5.196 4.470 -0.013 0.000 0.279 445 S C 0.795 175.342 174.600 -0.088 0.000 1.148 445 S CA -0.049 58.021 58.200 -0.217 0.000 0.837 445 S CB 1.282 64.572 63.200 0.150 0.000 1.138 445 S HN 1.877 nan 8.310 nan 0.000 0.478 446 G N 0.396 109.174 108.800 -0.037 0.000 2.430 446 G HA2 0.243 4.196 3.960 -0.013 0.000 0.216 446 G HA3 0.243 4.196 3.960 -0.013 0.000 0.216 446 G C 0.296 175.183 174.900 -0.021 0.000 1.146 446 G CA 0.194 45.277 45.100 -0.029 0.000 0.793 446 G HN 0.683 nan 8.290 nan 0.000 0.537 447 S N 1.247 116.921 115.700 -0.042 0.000 2.593 447 S HA 0.531 4.994 4.470 -0.013 0.000 0.297 447 S C -2.572 171.909 174.600 -0.199 0.000 1.112 447 S CA -0.988 57.134 58.200 -0.131 0.000 1.043 447 S CB 2.409 65.482 63.200 -0.212 0.000 1.054 447 S HN 0.069 nan 8.310 nan 0.000 0.516 448 P HA 0.288 nan 4.420 nan 0.000 0.271 448 P C -1.265 175.832 177.300 -0.338 0.000 1.216 448 P CA -0.021 62.996 63.100 -0.137 0.000 0.771 448 P CB 0.205 31.872 31.700 -0.055 0.000 0.864 449 F N 0.976 120.987 119.950 0.102 0.000 2.563 449 F HA 0.269 4.789 4.527 -0.012 0.000 0.316 449 F C 0.851 176.697 175.800 0.076 0.000 1.076 449 F CA -0.744 57.309 58.000 0.088 0.000 0.921 449 F CB 1.630 40.698 39.000 0.112 0.000 1.209 449 F HN 0.165 nan 8.300 nan 0.000 0.462 450 D N 2.534 123.086 120.400 0.253 0.000 2.344 450 D HA 0.210 4.843 4.640 -0.013 0.000 0.244 450 D C -2.263 174.088 176.300 0.085 0.000 1.134 450 D CA -1.003 53.076 54.000 0.131 0.000 0.930 450 D CB 0.494 41.345 40.800 0.085 0.000 1.175 450 D HN 0.090 nan 8.370 nan 0.000 0.437 451 P HA -0.011 nan 4.420 nan 0.000 0.267 451 P C -0.634 176.590 177.300 -0.126 0.000 1.201 451 P CA 0.030 62.983 63.100 -0.245 0.000 0.775 451 P CB 0.578 31.885 31.700 -0.656 0.000 0.854 452 V N 1.814 121.675 119.914 -0.088 0.000 2.540 452 V HA 0.408 4.520 4.120 -0.013 0.000 0.302 452 V C 0.039 176.086 176.094 -0.078 0.000 1.035 452 V CA -0.521 61.772 62.300 -0.012 0.000 0.873 452 V CB 1.970 33.900 31.823 0.178 0.000 0.992 452 V HN 0.640 nan 8.190 nan 0.000 0.428 453 T N 3.588 118.102 114.554 -0.067 0.000 2.743 453 T HA 0.707 5.049 4.350 -0.013 0.000 0.292 453 T C -0.232 174.431 174.700 -0.061 0.000 0.972 453 T CA -0.539 61.519 62.100 -0.069 0.000 0.967 453 T CB 0.501 69.339 68.868 -0.050 0.000 0.926 453 T HN 0.345 nan 8.240 nan 0.000 0.459 454 L N 3.752 124.926 121.223 -0.081 0.000 2.476 454 L HA 0.267 4.600 4.340 -0.013 0.000 0.255 454 L C -1.118 175.718 176.870 -0.055 0.000 1.218 454 L CA -2.191 52.602 54.840 -0.078 0.000 0.819 454 L CB 0.117 42.112 42.059 -0.108 0.000 1.119 454 L HN 0.358 nan 8.230 nan 0.000 0.485 455 P HA -0.136 nan 4.420 nan 0.000 0.218 455 P C 1.513 178.794 177.300 -0.032 0.000 1.149 455 P CA 1.173 64.251 63.100 -0.037 0.000 0.817 455 P CB 0.140 31.819 31.700 -0.035 0.000 0.785 456 S N -1.945 113.733 115.700 -0.036 0.000 2.500 456 S HA 0.023 4.485 4.470 -0.013 0.000 0.239 456 S C 1.845 176.430 174.600 -0.025 0.000 0.989 456 S CA 1.072 59.255 58.200 -0.029 0.000 0.951 456 S CB -1.310 61.870 63.200 -0.034 0.000 0.759 456 S HN 0.310 nan 8.310 nan 0.000 0.523 457 G N 0.318 109.101 108.800 -0.028 0.000 2.234 457 G HA2 -0.226 3.727 3.960 -0.013 0.000 0.235 457 G HA3 -0.226 3.727 3.960 -0.013 0.000 0.235 457 G C -0.054 174.834 174.900 -0.019 0.000 0.997 457 G CA -0.059 45.029 45.100 -0.020 0.000 0.623 457 G HN 0.575 nan 8.290 nan 0.000 0.514 458 Q N 1.233 121.016 119.800 -0.028 0.000 2.364 458 Q HA 0.464 4.796 4.340 -0.013 0.000 0.267 458 Q C -0.287 175.691 176.000 -0.036 0.000 0.999 458 Q CA 0.602 56.392 55.803 -0.023 0.000 0.886 458 Q CB 0.530 29.245 28.738 -0.038 0.000 1.243 458 Q HN 0.261 nan 8.270 nan 0.000 0.415 459 T N 2.990 117.546 114.554 0.003 0.000 2.770 459 T HA 0.539 4.882 4.350 -0.013 0.000 0.283 459 T C 0.100 174.803 174.700 0.004 0.000 0.988 459 T CA -0.571 61.509 62.100 -0.033 0.000 0.957 459 T CB 0.484 69.351 68.868 -0.001 0.000 0.930 459 T HN 0.289 nan 8.240 nan 0.000 0.443 460 L N 3.492 124.649 121.223 -0.111 0.000 2.309 460 L HA 0.478 4.810 4.340 -0.013 0.000 0.282 460 L C -0.888 175.986 176.870 0.006 0.000 1.036 460 L CA -1.021 53.811 54.840 -0.014 0.000 0.806 460 L CB 0.970 42.861 42.059 -0.281 0.000 1.220 460 L HN 0.658 nan 8.230 nan 0.000 0.429 461 Y N 3.484 123.872 120.300 0.147 0.000 2.841 461 Y HA 0.250 4.793 4.550 -0.013 0.000 0.329 461 Y C -1.899 174.154 175.900 0.255 0.000 1.062 461 Y CA -3.016 55.196 58.100 0.186 0.000 1.281 461 Y CB 0.166 38.704 38.460 0.131 0.000 1.147 461 Y HN 0.352 nan 8.280 nan 0.000 0.521 462 P HA -0.018 nan 4.420 nan 0.000 0.261 462 P C 0.625 178.147 177.300 0.370 0.000 1.183 462 P CA 0.411 63.782 63.100 0.451 0.000 0.761 462 P CB 1.034 33.023 31.700 0.480 0.000 0.785 463 G N 3.170 112.175 108.800 0.342 0.000 2.539 463 G HA2 0.133 4.085 3.960 -0.013 0.000 0.258 463 G HA3 0.133 4.085 3.960 -0.013 0.000 0.258 463 G C -0.549 174.504 174.900 0.254 0.000 1.202 463 G CA -0.466 44.845 45.100 0.351 0.000 0.851 463 G HN 0.531 nan 8.290 nan 0.000 0.556 464 Q N 0.157 120.069 119.800 0.187 0.000 2.430 464 Q HA 0.374 4.707 4.340 -0.013 0.000 0.245 464 Q C 0.328 176.144 176.000 -0.307 0.000 1.021 464 Q CA -0.487 55.319 55.803 0.005 0.000 0.867 464 Q CB 1.190 29.942 28.738 0.023 0.000 1.210 464 Q HN 0.581 nan 8.270 nan 0.000 0.487 465 G N 3.802 112.379 108.800 -0.371 0.000 2.621 465 G HA2 0.099 4.051 3.960 -0.013 0.000 0.306 465 G HA3 0.099 4.051 3.960 -0.013 0.000 0.306 465 G C -0.341 174.418 174.900 -0.235 0.000 0.893 465 G CA -0.129 44.646 45.100 -0.542 0.000 1.486 465 G HN 0.475 nan 8.290 nan 0.000 0.477 466 N N 1.605 120.210 118.700 -0.159 0.000 2.277 466 N HA 0.106 4.838 4.740 -0.013 0.000 0.286 466 N C 0.755 176.299 175.510 0.056 0.000 1.140 466 N CA -0.781 52.270 53.050 0.002 0.000 0.799 466 N CB 1.391 39.906 38.487 0.047 0.000 1.596 466 N HN 0.122 nan 8.380 nan 0.000 0.473 467 N N 0.647 119.461 118.700 0.190 0.000 2.184 467 N HA -0.195 4.537 4.740 -0.013 0.000 0.190 467 N C 1.406 176.902 175.510 -0.023 0.000 1.011 467 N CA 1.843 55.066 53.050 0.289 0.000 0.867 467 N CB -0.341 38.521 38.487 0.625 0.000 0.993 467 N HN 0.700 nan 8.380 nan 0.000 0.433 468 S N -0.202 115.394 115.700 -0.173 0.000 2.441 468 S HA -0.180 4.282 4.470 -0.013 0.000 0.242 468 S C 1.768 175.922 174.600 -0.744 0.000 1.018 468 S CA 0.843 58.566 58.200 -0.796 0.000 0.988 468 S CB -0.750 62.045 63.200 -0.675 0.000 0.778 468 S HN 0.464 nan 8.310 nan 0.000 0.498 469 Y N 0.449 120.520 120.300 -0.381 0.000 2.475 469 Y HA 0.137 4.680 4.550 -0.012 0.000 0.289 469 Y C 2.280 178.036 175.900 -0.240 0.000 1.121 469 Y CA 0.420 58.354 58.100 -0.278 0.000 1.257 469 Y CB 0.263 38.600 38.460 -0.206 0.000 1.026 469 Y HN 0.179 nan 8.280 nan 0.000 0.555 470 V N -1.052 118.805 119.914 -0.096 0.000 2.602 470 V HA -0.169 3.943 4.120 -0.013 0.000 0.235 470 V C 1.909 177.956 176.094 -0.078 0.000 1.087 470 V CA 1.049 63.336 62.300 -0.022 0.000 1.117 470 V CB -0.835 31.076 31.823 0.146 0.000 0.820 470 V HN 0.381 nan 8.190 nan 0.000 0.490 471 F N 1.686 121.681 119.950 0.075 0.000 2.154 471 F HA -0.043 4.476 4.527 -0.013 0.000 0.301 471 F C -0.257 175.397 175.800 -0.244 0.000 1.087 471 F CA 1.393 59.416 58.000 0.038 0.000 1.274 471 F CB -2.770 36.399 39.000 0.281 0.000 1.009 471 F HN 0.253 nan 8.300 nan 0.000 0.485 472 P HA -0.054 nan 4.420 nan 0.000 0.215 472 P C 2.108 179.245 177.300 -0.272 0.000 1.157 472 P CA 2.422 65.292 63.100 -0.384 0.000 0.868 472 P CB -0.453 31.009 31.700 -0.397 0.000 0.788 473 G N -0.444 108.229 108.800 -0.212 0.000 2.404 473 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.215 473 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.215 473 G C 1.690 176.501 174.900 -0.148 0.000 1.174 473 G CA 0.590 45.602 45.100 -0.147 0.000 0.780 473 G HN 0.131 nan 8.290 nan 0.000 0.537 474 V N 1.587 121.402 119.914 -0.164 0.000 2.380 474 V HA -0.194 3.918 4.120 -0.013 0.000 0.251 474 V C 3.309 179.308 176.094 -0.158 0.000 1.063 474 V CA 2.152 64.324 62.300 -0.214 0.000 1.055 474 V CB -0.760 30.866 31.823 -0.328 0.000 0.657 474 V HN 0.495 nan 8.190 nan 0.000 0.455 475 A N -0.758 121.976 122.820 -0.145 0.000 1.855 475 A HA -0.163 4.149 4.320 -0.013 0.000 0.215 475 A C 2.267 179.811 177.584 -0.066 0.000 1.191 475 A CA 1.837 53.815 52.037 -0.097 0.000 0.613 475 A CB -0.593 18.207 19.000 -0.333 0.000 0.829 475 A HN 0.456 nan 8.150 nan 0.000 0.442 476 L N -0.664 120.499 121.223 -0.099 0.000 2.042 476 L HA -0.175 4.157 4.340 -0.013 0.000 0.210 476 L C 2.626 179.466 176.870 -0.051 0.000 1.076 476 L CA 1.470 56.271 54.840 -0.065 0.000 0.749 476 L CB -0.697 41.314 42.059 -0.080 0.000 0.893 476 L HN 0.518 nan 8.230 nan 0.000 0.432 477 G N -0.988 107.769 108.800 -0.071 0.000 2.453 477 G HA2 -0.221 3.732 3.960 -0.013 0.000 0.215 477 G HA3 -0.221 3.732 3.960 -0.013 0.000 0.215 477 G C 1.531 176.395 174.900 -0.060 0.000 1.201 477 G CA 0.867 45.927 45.100 -0.067 0.000 0.784 477 G HN 0.238 nan 8.290 nan 0.000 0.545 478 V N 1.338 121.210 119.914 -0.071 0.000 2.282 478 V HA -0.215 3.898 4.120 -0.013 0.000 0.249 478 V C 2.830 178.915 176.094 -0.016 0.000 1.057 478 V CA 1.889 64.158 62.300 -0.051 0.000 1.032 478 V CB -0.451 31.359 31.823 -0.022 0.000 0.645 478 V HN 0.404 nan 8.190 nan 0.000 0.447 479 I N -0.379 120.197 120.570 0.010 0.000 2.394 479 I HA -0.181 3.981 4.170 -0.013 0.000 0.251 479 I C 2.504 178.650 176.117 0.048 0.000 1.136 479 I CA 1.311 62.630 61.300 0.032 0.000 1.425 479 I CB -0.352 37.675 38.000 0.044 0.000 1.079 479 I HN 0.231 nan 8.210 nan 0.000 0.425 480 S N 0.358 116.089 115.700 0.050 0.000 2.355 480 S HA -0.181 4.281 4.470 -0.013 0.000 0.222 480 S C 2.073 176.789 174.600 0.194 0.000 1.031 480 S CA 1.681 59.967 58.200 0.144 0.000 0.993 480 S CB -0.277 62.996 63.200 0.122 0.000 0.859 480 S HN 0.724 nan 8.310 nan 0.000 0.453 481 C N 0.415 119.738 119.300 0.040 0.000 2.735 481 C HA 0.622 5.074 4.460 -0.013 0.000 0.271 481 C C 1.626 176.526 174.990 -0.149 0.000 1.281 481 C CA -0.146 58.801 59.018 -0.118 0.000 1.719 481 C CB -0.875 26.653 27.740 -0.352 0.000 2.024 481 C HN 0.632 nan 8.230 nan 0.000 0.566 482 G N 1.222 109.979 108.800 -0.071 0.000 2.248 482 G HA2 -0.172 3.780 3.960 -0.013 0.000 0.263 482 G HA3 -0.172 3.780 3.960 -0.013 0.000 0.263 482 G C -0.344 174.504 174.900 -0.087 0.000 1.082 482 G CA 0.244 45.313 45.100 -0.052 0.000 0.863 482 G HN 1.002 nan 8.290 nan 0.000 0.495 483 L N -0.119 121.040 121.223 -0.107 0.000 2.584 483 L HA 0.409 4.741 4.340 -0.013 0.000 0.272 483 L C 1.590 178.398 176.870 -0.102 0.000 1.195 483 L CA 0.864 55.638 54.840 -0.110 0.000 0.920 483 L CB 0.233 42.229 42.059 -0.106 0.000 1.173 483 L HN 0.295 nan 8.230 nan 0.000 0.489 484 K N 3.679 123.991 120.400 -0.146 0.000 2.097 484 K HA 0.030 4.342 4.320 -0.013 0.000 0.205 484 K C -0.127 176.109 176.600 -0.606 0.000 1.050 484 K CA 1.036 57.117 56.287 -0.343 0.000 0.938 484 K CB -0.021 32.266 32.500 -0.355 0.000 0.718 484 K HN 0.622 nan 8.250 nan 0.000 0.442 485 H N -0.950 118.153 119.070 0.056 0.000 2.930 485 H HA 0.317 4.865 4.556 -0.012 0.000 0.371 485 H C -0.831 174.534 175.328 0.061 0.000 1.169 485 H CA -0.811 55.287 56.048 0.084 0.000 1.157 485 H CB 1.505 31.315 29.762 0.080 0.000 1.789 485 H HN -0.093 nan 8.280 nan 0.000 0.547 486 I N 2.036 122.739 120.570 0.223 0.000 2.306 486 I HA 0.293 4.456 4.170 -0.013 0.000 0.288 486 I C 1.103 177.311 176.117 0.152 0.000 1.036 486 I CA -0.439 60.926 61.300 0.108 0.000 1.221 486 I CB 1.072 39.124 38.000 0.088 0.000 1.385 486 I HN 0.499 nan 8.210 nan 0.000 0.472 487 G N 3.603 112.453 108.800 0.084 0.000 2.528 487 G HA2 0.125 4.078 3.960 -0.013 0.000 0.289 487 G HA3 0.125 4.078 3.960 -0.013 0.000 0.289 487 G C 0.492 175.483 174.900 0.152 0.000 1.192 487 G CA -0.365 44.806 45.100 0.117 0.000 0.921 487 G HN 0.613 nan 8.290 nan 0.000 0.512 488 D N 0.105 120.624 120.400 0.198 0.000 2.178 488 D HA -0.154 4.479 4.640 -0.013 0.000 0.201 488 D C 2.150 178.561 176.300 0.185 0.000 0.980 488 D CA 1.475 55.636 54.000 0.269 0.000 0.842 488 D CB 0.001 40.909 40.800 0.180 0.000 0.948 488 D HN 0.678 nan 8.370 nan 0.000 0.472 489 D N 1.283 121.737 120.400 0.091 0.000 2.158 489 D HA -0.154 4.478 4.640 -0.013 0.000 0.197 489 D C 2.133 178.431 176.300 -0.003 0.000 0.995 489 D CA 0.786 54.814 54.000 0.046 0.000 0.846 489 D CB -0.608 40.206 40.800 0.023 0.000 0.941 489 D HN 0.120 nan 8.370 nan 0.000 0.456 490 V N 0.310 120.172 119.914 -0.086 0.000 2.332 490 V HA -0.251 3.862 4.120 -0.013 0.000 0.248 490 V C 2.461 178.376 176.094 -0.298 0.000 1.055 490 V CA 1.732 63.877 62.300 -0.258 0.000 1.038 490 V CB -0.840 30.705 31.823 -0.464 0.000 0.651 490 V HN 0.102 nan 8.190 nan 0.000 0.450 491 F N -1.008 118.928 119.950 -0.024 0.000 2.325 491 F HA -0.058 4.461 4.527 -0.013 0.000 0.299 491 F C 2.045 177.851 175.800 0.010 0.000 1.090 491 F CA 1.025 59.015 58.000 -0.016 0.000 1.392 491 F CB -0.322 38.680 39.000 0.004 0.000 1.053 491 F HN 0.139 nan 8.300 nan 0.000 0.521 492 L N -0.195 121.130 121.223 0.170 0.000 2.072 492 L HA -0.099 4.234 4.340 -0.013 0.000 0.205 492 L C 2.193 179.101 176.870 0.063 0.000 1.079 492 L CA 2.021 56.930 54.840 0.114 0.000 0.752 492 L CB -1.350 40.764 42.059 0.092 0.000 0.906 492 L HN -0.008 nan 8.230 nan 0.000 0.436 493 T N -0.779 113.791 114.554 0.026 0.000 2.746 493 T HA -0.154 4.189 4.350 -0.013 0.000 0.267 493 T C 1.687 176.385 174.700 -0.004 0.000 1.039 493 T CA 1.916 64.017 62.100 0.001 0.000 1.142 493 T CB -0.357 68.495 68.868 -0.026 0.000 0.866 493 T HN 0.454 nan 8.240 nan 0.000 0.444 494 T N 1.925 116.471 114.554 -0.015 0.000 2.746 494 T HA -0.012 4.330 4.350 -0.013 0.000 0.267 494 T C 2.378 177.096 174.700 0.031 0.000 1.039 494 T CA 1.075 63.168 62.100 -0.011 0.000 1.142 494 T CB -0.520 68.329 68.868 -0.031 0.000 0.866 494 T HN 0.421 nan 8.240 nan 0.000 0.444 495 A N 1.948 124.809 122.820 0.068 0.000 1.883 495 A HA -0.197 4.115 4.320 -0.013 0.000 0.217 495 A C 2.210 179.816 177.584 0.037 0.000 1.186 495 A CA 1.765 53.847 52.037 0.075 0.000 0.624 495 A CB -0.575 18.484 19.000 0.098 0.000 0.822 495 A HN 0.608 nan 8.150 nan 0.000 0.444 496 E N -0.398 119.819 120.200 0.028 0.000 2.110 496 E HA -0.115 4.228 4.350 -0.013 0.000 0.193 496 E C 1.965 178.564 176.600 -0.001 0.000 0.988 496 E CA 1.229 57.636 56.400 0.011 0.000 0.804 496 E CB -0.333 29.374 29.700 0.012 0.000 0.745 496 E HN 0.420 nan 8.360 nan 0.000 0.458 497 V N 1.643 121.556 119.914 -0.002 0.000 2.343 497 V HA -0.244 3.868 4.120 -0.013 0.000 0.247 497 V C 2.242 178.328 176.094 -0.015 0.000 1.051 497 V CA 1.451 63.745 62.300 -0.010 0.000 1.036 497 V CB -0.373 31.441 31.823 -0.015 0.000 0.654 497 V HN 0.250 nan 8.190 nan 0.000 0.451 498 I N 0.407 120.970 120.570 -0.012 0.000 2.202 498 I HA -0.218 3.944 4.170 -0.013 0.000 0.242 498 I C 2.677 178.763 176.117 -0.053 0.000 1.091 498 I CA 1.483 62.765 61.300 -0.029 0.000 1.368 498 I CB -0.605 37.385 38.000 -0.016 0.000 1.058 498 I HN 0.285 nan 8.210 nan 0.000 0.410 499 A N 0.004 122.795 122.820 -0.048 0.000 1.933 499 A HA -0.293 4.020 4.320 -0.013 0.000 0.218 499 A C 2.288 179.840 177.584 -0.053 0.000 1.175 499 A CA 1.757 53.751 52.037 -0.071 0.000 0.628 499 A CB -0.732 18.234 19.000 -0.056 0.000 0.814 499 A HN 0.495 nan 8.150 nan 0.000 0.444 500 Q N -0.648 119.132 119.800 -0.034 0.000 2.234 500 Q HA -0.177 4.155 4.340 -0.013 0.000 0.206 500 Q C 0.934 176.918 176.000 -0.027 0.000 0.980 500 Q CA 1.413 57.201 55.803 -0.025 0.000 0.869 500 Q CB 0.010 28.739 28.738 -0.016 0.000 0.912 500 Q HN 0.589 nan 8.270 nan 0.000 0.436 501 E N -0.369 119.812 120.200 -0.032 0.000 2.489 501 E HA 0.042 4.384 4.350 -0.013 0.000 0.193 501 E C -0.457 176.122 176.600 -0.034 0.000 1.057 501 E CA 0.069 56.453 56.400 -0.028 0.000 0.866 501 E CB 0.605 30.291 29.700 -0.022 0.000 0.916 501 E HN 0.073 nan 8.360 nan 0.000 0.500 502 V N 2.950 122.836 119.914 -0.048 0.000 2.353 502 V HA 0.066 4.178 4.120 -0.013 0.000 0.264 502 V C 0.742 176.815 176.094 -0.035 0.000 1.049 502 V CA -0.508 61.761 62.300 -0.052 0.000 0.896 502 V CB 0.692 32.464 31.823 -0.086 0.000 1.025 502 V HN 0.130 nan 8.190 nan 0.000 0.475 503 S N 3.112 118.797 115.700 -0.025 0.000 2.600 503 S HA 0.187 4.649 4.470 -0.013 0.000 0.265 503 S C 1.067 175.657 174.600 -0.018 0.000 1.325 503 S CA -0.110 58.078 58.200 -0.020 0.000 1.002 503 S CB 1.309 64.498 63.200 -0.018 0.000 0.921 503 S HN 0.677 nan 8.310 nan 0.000 0.554 504 E N 0.606 120.798 120.200 -0.014 0.000 2.110 504 E HA -0.176 4.167 4.350 -0.013 0.000 0.193 504 E C 1.898 178.493 176.600 -0.008 0.000 0.988 504 E CA 1.845 58.239 56.400 -0.009 0.000 0.804 504 E CB -0.370 29.326 29.700 -0.007 0.000 0.745 504 E HN 0.850 nan 8.360 nan 0.000 0.458 505 E N 0.029 120.221 120.200 -0.013 0.000 2.077 505 E HA -0.233 4.109 4.350 -0.013 0.000 0.193 505 E C 1.707 178.297 176.600 -0.018 0.000 0.989 505 E CA 1.388 57.778 56.400 -0.016 0.000 0.800 505 E CB -0.222 29.464 29.700 -0.024 0.000 0.746 505 E HN 0.405 nan 8.360 nan 0.000 0.452 506 N N 0.284 118.973 118.700 -0.018 0.000 2.043 506 N HA -0.169 4.564 4.740 -0.013 0.000 0.193 506 N C 2.138 177.654 175.510 0.011 0.000 1.037 506 N CA 1.269 54.312 53.050 -0.011 0.000 0.851 506 N CB -0.138 38.343 38.487 -0.011 0.000 1.027 506 N HN 0.143 nan 8.380 nan 0.000 0.422 507 L N 1.033 122.259 121.223 0.005 0.000 2.079 507 L HA -0.221 4.112 4.340 -0.013 0.000 0.210 507 L C 2.346 179.232 176.870 0.027 0.000 1.081 507 L CA 1.254 56.102 54.840 0.015 0.000 0.752 507 L CB -0.384 41.676 42.059 0.003 0.000 0.896 507 L HN 0.265 nan 8.230 nan 0.000 0.433 508 Q N -0.296 119.515 119.800 0.018 0.000 2.224 508 Q HA -0.182 4.150 4.340 -0.013 0.000 0.203 508 Q C 1.746 177.768 176.000 0.036 0.000 0.970 508 Q CA 1.124 56.938 55.803 0.020 0.000 0.865 508 Q CB 0.134 28.878 28.738 0.010 0.000 0.922 508 Q HN 0.522 nan 8.270 nan 0.000 0.445 509 E N -1.435 118.797 120.200 0.054 0.000 2.478 509 E HA 0.060 4.402 4.350 -0.013 0.000 0.194 509 E C 0.657 177.353 176.600 0.160 0.000 1.045 509 E CA 0.394 56.866 56.400 0.119 0.000 0.868 509 E CB 0.616 30.376 29.700 0.101 0.000 0.885 509 E HN 0.453 nan 8.360 nan 0.000 0.505 510 G N 2.147 111.016 108.800 0.116 0.000 2.144 510 G HA2 -0.261 3.691 3.960 -0.013 0.000 0.218 510 G HA3 -0.261 3.691 3.960 -0.013 0.000 0.218 510 G C -0.013 175.008 174.900 0.201 0.000 0.988 510 G CA -0.394 44.796 45.100 0.150 0.000 0.659 510 G HN 0.100 nan 8.290 nan 0.000 0.522 511 R N -0.244 120.348 120.500 0.153 0.000 2.297 511 R HA 0.609 4.942 4.340 -0.013 0.000 0.308 511 R C 1.229 177.553 176.300 0.039 0.000 1.029 511 R CA -0.548 55.638 56.100 0.142 0.000 0.929 511 R CB 0.791 31.165 30.300 0.123 0.000 1.046 511 R HN 0.211 nan 8.270 nan 0.000 0.461 512 L N 2.555 123.759 121.223 -0.031 0.000 2.640 512 L HA 0.232 4.564 4.340 -0.013 0.000 0.230 512 L C -0.378 176.099 176.870 -0.656 0.000 1.123 512 L CA 0.225 54.878 54.840 -0.312 0.000 0.900 512 L CB 0.169 41.997 42.059 -0.385 0.000 1.146 512 L HN 0.558 nan 8.230 nan 0.000 0.484 513 Y N -0.458 119.784 120.300 -0.096 0.000 2.545 513 Y HA 0.436 4.979 4.550 -0.012 0.000 0.348 513 Y C -2.246 173.555 175.900 -0.164 0.000 1.002 513 Y CA -2.837 55.106 58.100 -0.262 0.000 1.039 513 Y CB 1.226 39.396 38.460 -0.483 0.000 1.271 513 Y HN -0.227 nan 8.280 nan 0.000 0.467 514 P HA 0.100 nan 4.420 nan 0.000 0.269 514 P C -2.703 174.676 177.300 0.132 0.000 1.209 514 P CA -1.329 61.785 63.100 0.024 0.000 0.776 514 P CB 0.324 32.026 31.700 0.004 0.000 0.876 515 P HA -0.049 nan 4.420 nan 0.000 0.261 515 P C 1.300 178.689 177.300 0.149 0.000 1.173 515 P CA 0.052 63.222 63.100 0.116 0.000 0.760 515 P CB 0.118 31.843 31.700 0.041 0.000 0.783 516 L N 4.704 126.014 121.223 0.144 0.000 2.189 516 L HA -0.146 4.186 4.340 -0.013 0.000 0.214 516 L C 2.251 179.132 176.870 0.018 0.000 1.097 516 L CA 1.589 56.463 54.840 0.057 0.000 0.764 516 L CB -1.437 40.614 42.059 -0.014 0.000 0.900 516 L HN 0.251 nan 8.230 nan 0.000 0.436 517 V N -0.193 119.736 119.914 0.025 0.000 2.867 517 V HA -0.185 3.928 4.120 -0.013 0.000 0.260 517 V C 2.041 178.140 176.094 0.010 0.000 1.099 517 V CA 1.894 64.199 62.300 0.008 0.000 1.122 517 V CB -0.406 31.421 31.823 0.006 0.000 0.708 517 V HN 0.737 nan 8.190 nan 0.000 0.490 518 T N -3.407 111.165 114.554 0.029 0.000 3.134 518 T HA 0.103 4.445 4.350 -0.013 0.000 0.260 518 T C 1.529 176.250 174.700 0.036 0.000 1.027 518 T CA 0.452 62.567 62.100 0.026 0.000 0.913 518 T CB 0.062 68.948 68.868 0.029 0.000 1.046 518 T HN 0.308 nan 8.240 nan 0.000 0.553 519 I N 1.866 122.457 120.570 0.035 0.000 2.399 519 I HA -0.178 3.984 4.170 -0.013 0.000 0.254 519 I C 2.299 178.404 176.117 -0.019 0.000 1.146 519 I CA 1.626 62.939 61.300 0.022 0.000 1.412 519 I CB -0.249 37.699 38.000 -0.086 0.000 1.076 519 I HN 0.318 nan 8.210 nan 0.000 0.432 520 Q N -0.689 119.094 119.800 -0.029 0.000 2.123 520 Q HA -0.199 4.133 4.340 -0.013 0.000 0.199 520 Q C 2.191 178.174 176.000 -0.027 0.000 0.966 520 Q CA 1.075 56.855 55.803 -0.037 0.000 0.845 520 Q CB -0.237 28.481 28.738 -0.033 0.000 0.907 520 Q HN 0.510 nan 8.270 nan 0.000 0.439 521 Q N 0.272 120.064 119.800 -0.014 0.000 2.079 521 Q HA -0.106 4.227 4.340 -0.013 0.000 0.200 521 Q C 2.222 178.216 176.000 -0.009 0.000 0.974 521 Q CA 1.028 56.824 55.803 -0.012 0.000 0.840 521 Q CB -0.271 28.464 28.738 -0.006 0.000 0.898 521 Q HN 0.223 nan 8.270 nan 0.000 0.430 522 V N 0.394 120.310 119.914 0.004 0.000 2.287 522 V HA -0.261 3.851 4.120 -0.013 0.000 0.248 522 V C 2.343 178.431 176.094 -0.010 0.000 1.053 522 V CA 2.015 64.321 62.300 0.010 0.000 1.027 522 V CB -0.737 31.118 31.823 0.054 0.000 0.646 522 V HN 0.273 nan 8.190 nan 0.000 0.447 523 S N -0.082 115.602 115.700 -0.026 0.000 2.383 523 S HA -0.187 4.276 4.470 -0.013 0.000 0.229 523 S C 1.861 176.429 174.600 -0.054 0.000 1.030 523 S CA 1.739 59.904 58.200 -0.057 0.000 1.002 523 S CB -0.426 62.722 63.200 -0.087 0.000 0.829 523 S HN 0.449 nan 8.310 nan 0.000 0.467 524 L N 1.897 123.095 121.223 -0.042 0.000 2.046 524 L HA -0.039 4.293 4.340 -0.013 0.000 0.208 524 L C 1.912 178.765 176.870 -0.030 0.000 1.077 524 L CA 1.829 56.646 54.840 -0.038 0.000 0.747 524 L CB -0.537 41.502 42.059 -0.032 0.000 0.896 524 L HN 0.108 nan 8.230 nan 0.000 0.432 525 K N -0.509 119.877 120.400 -0.024 0.000 2.097 525 K HA -0.104 4.209 4.320 -0.013 0.000 0.205 525 K C 2.085 178.670 176.600 -0.026 0.000 1.050 525 K CA 1.772 58.047 56.287 -0.019 0.000 0.938 525 K CB -0.275 32.216 32.500 -0.014 0.000 0.718 525 K HN 0.373 nan 8.250 nan 0.000 0.442 526 I N 1.005 121.554 120.570 -0.036 0.000 2.226 526 I HA -0.274 3.888 4.170 -0.013 0.000 0.245 526 I C 2.509 178.588 176.117 -0.063 0.000 1.100 526 I CA 1.101 62.371 61.300 -0.051 0.000 1.374 526 I CB -0.378 37.587 38.000 -0.059 0.000 1.057 526 I HN 0.140 nan 8.210 nan 0.000 0.413 527 A N 0.452 123.236 122.820 -0.059 0.000 1.898 527 A HA -0.115 4.198 4.320 -0.013 0.000 0.216 527 A C 2.428 179.995 177.584 -0.028 0.000 1.181 527 A CA 1.505 53.508 52.037 -0.056 0.000 0.620 527 A CB -0.883 18.085 19.000 -0.053 0.000 0.819 527 A HN 0.221 nan 8.150 nan 0.000 0.442 528 V N 0.053 119.960 119.914 -0.011 0.000 2.343 528 V HA -0.243 3.869 4.120 -0.013 0.000 0.247 528 V C 2.667 178.767 176.094 0.011 0.000 1.051 528 V CA 2.366 64.676 62.300 0.017 0.000 1.036 528 V CB -0.828 31.005 31.823 0.017 0.000 0.654 528 V HN 0.594 nan 8.190 nan 0.000 0.451 529 R N 0.321 120.814 120.500 -0.010 0.000 2.081 529 R HA -0.075 4.258 4.340 -0.013 0.000 0.235 529 R C 2.023 178.304 176.300 -0.032 0.000 1.131 529 R CA 1.719 57.810 56.100 -0.015 0.000 0.960 529 R CB -0.684 29.601 30.300 -0.024 0.000 0.856 529 R HN 0.519 nan 8.270 nan 0.000 0.436 530 I N -0.007 120.527 120.570 -0.059 0.000 2.226 530 I HA -0.249 3.914 4.170 -0.013 0.000 0.245 530 I C 2.235 178.299 176.117 -0.089 0.000 1.100 530 I CA 1.319 62.563 61.300 -0.093 0.000 1.374 530 I CB -0.410 37.511 38.000 -0.131 0.000 1.057 530 I HN 0.293 nan 8.210 nan 0.000 0.413 531 A N 0.499 123.284 122.820 -0.058 0.000 1.908 531 A HA -0.269 4.044 4.320 -0.013 0.000 0.218 531 A C 2.350 179.934 177.584 0.001 0.000 1.181 531 A CA 1.845 53.844 52.037 -0.062 0.000 0.627 531 A CB -0.501 18.538 19.000 0.064 0.000 0.818 531 A HN 0.299 nan 8.150 nan 0.000 0.445 532 K N -0.872 119.565 120.400 0.062 0.000 2.057 532 K HA -0.176 4.136 4.320 -0.013 0.000 0.207 532 K C 2.057 178.695 176.600 0.064 0.000 1.049 532 K CA 1.677 58.026 56.287 0.103 0.000 0.931 532 K CB -0.103 32.434 32.500 0.063 0.000 0.714 532 K HN 0.434 nan 8.250 nan 0.000 0.440 533 E N -0.026 120.177 120.200 0.005 0.000 2.150 533 E HA -0.110 4.233 4.350 -0.013 0.000 0.193 533 E C 1.618 178.200 176.600 -0.030 0.000 0.985 533 E CA 1.133 57.529 56.400 -0.008 0.000 0.814 533 E CB -0.053 29.629 29.700 -0.030 0.000 0.752 533 E HN 0.377 nan 8.360 nan 0.000 0.466 534 A N -0.289 122.469 122.820 -0.103 0.000 1.877 534 A HA -0.203 4.109 4.320 -0.013 0.000 0.216 534 A C 1.853 179.338 177.584 -0.166 0.000 1.186 534 A CA 1.464 53.389 52.037 -0.186 0.000 0.620 534 A CB -0.871 17.924 19.000 -0.341 0.000 0.822 534 A HN 0.324 nan 8.150 nan 0.000 0.443 535 Y N -0.465 119.830 120.300 -0.008 0.000 2.242 535 Y HA -0.113 4.429 4.550 -0.013 0.000 0.291 535 Y C 2.554 178.480 175.900 0.044 0.000 1.137 535 Y CA 1.423 59.533 58.100 0.017 0.000 1.181 535 Y CB -0.409 38.035 38.460 -0.027 0.000 0.989 535 Y HN 0.279 nan 8.280 nan 0.000 0.527 536 R N 0.563 121.162 120.500 0.165 0.000 2.073 536 R HA -0.148 4.185 4.340 -0.013 0.000 0.234 536 R C 0.914 177.262 176.300 0.081 0.000 1.134 536 R CA 1.708 57.872 56.100 0.106 0.000 0.952 536 R CB -0.179 30.162 30.300 0.069 0.000 0.850 536 R HN 0.322 nan 8.270 nan 0.000 0.433 537 N N 1.362 120.097 118.700 0.058 0.000 2.383 537 N HA -0.030 4.703 4.740 -0.013 0.000 0.192 537 N C -0.377 175.167 175.510 0.057 0.000 1.141 537 N CA 0.196 53.273 53.050 0.045 0.000 0.851 537 N CB -0.035 38.467 38.487 0.025 0.000 0.976 537 N HN 0.226 nan 8.380 nan 0.000 0.465 538 N N 0.233 118.987 118.700 0.090 0.000 2.721 538 N HA -0.154 4.579 4.740 -0.013 0.000 0.249 538 N C 0.290 175.850 175.510 0.083 0.000 1.072 538 N CA 1.350 54.471 53.050 0.119 0.000 0.710 538 N CB -1.490 37.051 38.487 0.092 0.000 0.993 538 N HN 0.488 nan 8.380 nan 0.000 0.547 539 T N -4.076 110.498 114.554 0.034 0.000 3.069 539 T HA 0.522 4.865 4.350 -0.013 0.000 0.252 539 T C 0.854 175.529 174.700 -0.042 0.000 1.053 539 T CA 0.275 62.380 62.100 0.009 0.000 0.964 539 T CB 0.545 69.414 68.868 0.002 0.000 1.005 539 T HN 0.439 nan 8.240 nan 0.000 0.532 540 A N 0.829 123.599 122.820 -0.084 0.000 2.296 540 A HA 0.722 5.034 4.320 -0.013 0.000 0.264 540 A C 1.024 178.621 177.584 0.022 0.000 1.097 540 A CA -0.459 51.443 52.037 -0.225 0.000 0.811 540 A CB 0.628 19.169 19.000 -0.765 0.000 1.072 540 A HN 0.306 nan 8.150 nan 0.000 0.495 541 S N -1.332 114.357 115.700 -0.018 0.000 2.679 541 S HA 0.103 4.565 4.470 -0.013 0.000 0.258 541 S C 0.121 174.812 174.600 0.152 0.000 1.068 541 S CA 0.109 58.394 58.200 0.141 0.000 1.115 541 S CB 0.366 63.602 63.200 0.060 0.000 1.078 541 S HN 0.744 nan 8.310 nan 0.000 0.603 542 T N 2.884 117.406 114.554 -0.053 0.000 2.729 542 T HA 0.547 4.889 4.350 -0.013 0.000 0.296 542 T C -1.083 173.449 174.700 -0.279 0.000 0.928 542 T CA 0.295 62.358 62.100 -0.061 0.000 1.045 542 T CB 0.136 68.977 68.868 -0.047 0.000 0.902 542 T HN 0.159 nan 8.240 nan 0.000 0.500 543 Y N 2.019 122.345 120.300 0.042 0.000 2.581 543 Y HA 0.493 5.036 4.550 -0.013 0.000 0.345 543 Y C -1.706 174.170 175.900 -0.040 0.000 1.036 543 Y CA -2.225 55.876 58.100 0.001 0.000 1.042 543 Y CB 0.925 39.399 38.460 0.023 0.000 1.289 543 Y HN 0.513 nan 8.280 nan 0.000 0.471 544 P HA 0.060 nan 4.420 nan 0.000 0.272 544 P C -1.153 176.050 177.300 -0.163 0.000 1.230 544 P CA -0.631 62.526 63.100 0.096 0.000 0.788 544 P CB 0.930 32.641 31.700 0.018 0.000 0.949 545 Q N 1.794 121.436 119.800 -0.263 0.000 2.311 545 Q HA 0.165 4.498 4.340 -0.013 0.000 0.272 545 Q C -1.968 173.728 176.000 -0.506 0.000 1.012 545 Q CA -1.475 53.896 55.803 -0.719 0.000 0.891 545 Q CB 0.061 28.195 28.738 -1.006 0.000 1.201 545 Q HN 0.272 nan 8.270 nan 0.000 0.391 546 P HA -0.032 nan 4.420 nan 0.000 0.265 546 P C -0.284 176.875 177.300 -0.234 0.000 1.193 546 P CA 0.188 63.071 63.100 -0.361 0.000 0.765 546 P CB 0.677 32.129 31.700 -0.414 0.000 0.823 547 E N 0.880 120.996 120.200 -0.141 0.000 2.110 547 E HA -0.175 4.167 4.350 -0.013 0.000 0.193 547 E C 0.190 176.755 176.600 -0.059 0.000 0.988 547 E CA 1.149 57.492 56.400 -0.095 0.000 0.804 547 E CB 0.100 29.765 29.700 -0.059 0.000 0.745 547 E HN 0.483 nan 8.360 nan 0.000 0.458 548 D N -0.597 119.789 120.400 -0.023 0.000 2.440 548 D HA 0.126 4.759 4.640 -0.013 0.000 0.252 548 D C 0.757 177.100 176.300 0.072 0.000 1.180 548 D CA -0.179 53.831 54.000 0.017 0.000 0.894 548 D CB 0.837 41.652 40.800 0.025 0.000 1.111 548 D HN -0.092 nan 8.370 nan 0.000 0.544 549 L N 2.373 123.641 121.223 0.075 0.000 2.012 549 L HA -0.096 4.237 4.340 -0.013 0.000 0.210 549 L C 2.254 179.217 176.870 0.155 0.000 1.073 549 L CA 1.126 56.062 54.840 0.160 0.000 0.748 549 L CB -0.259 41.884 42.059 0.139 0.000 0.891 549 L HN 0.553 nan 8.230 nan 0.000 0.431 550 E N 0.526 120.775 120.200 0.082 0.000 2.070 550 E HA -0.282 4.060 4.350 -0.013 0.000 0.197 550 E C 2.203 178.826 176.600 0.038 0.000 1.004 550 E CA 1.499 57.926 56.400 0.046 0.000 0.805 550 E CB -0.029 29.686 29.700 0.024 0.000 0.744 550 E HN 0.449 nan 8.360 nan 0.000 0.451 551 A N 0.657 123.510 122.820 0.055 0.000 1.877 551 A HA -0.189 4.124 4.320 -0.013 0.000 0.216 551 A C 2.051 179.670 177.584 0.057 0.000 1.186 551 A CA 1.484 53.547 52.037 0.045 0.000 0.620 551 A CB -1.012 18.020 19.000 0.052 0.000 0.822 551 A HN 0.546 nan 8.150 nan 0.000 0.443 552 F N 0.869 120.814 119.950 -0.008 0.000 2.095 552 F HA -0.194 4.325 4.527 -0.013 0.000 0.298 552 F C 1.941 177.742 175.800 0.001 0.000 1.104 552 F CA 1.846 59.843 58.000 -0.004 0.000 1.232 552 F CB -0.364 38.634 39.000 -0.004 0.000 0.987 552 F HN 0.194 nan 8.300 nan 0.000 0.475 553 I N -0.083 120.333 120.570 -0.257 0.000 2.315 553 I HA -0.242 3.920 4.170 -0.013 0.000 0.248 553 I C 2.544 178.517 176.117 -0.240 0.000 1.117 553 I CA 1.045 62.147 61.300 -0.332 0.000 1.404 553 I CB -0.509 37.433 38.000 -0.097 0.000 1.071 553 I HN 0.087 nan 8.210 nan 0.000 0.419 554 R N 0.664 121.080 120.500 -0.140 0.000 2.120 554 R HA -0.156 4.176 4.340 -0.013 0.000 0.234 554 R C 2.573 178.799 176.300 -0.123 0.000 1.123 554 R CA 1.833 57.872 56.100 -0.101 0.000 0.975 554 R CB -0.292 29.974 30.300 -0.057 0.000 0.866 554 R HN 0.467 nan 8.270 nan 0.000 0.446 555 S N -0.192 115.411 115.700 -0.162 0.000 2.428 555 S HA -0.120 4.342 4.470 -0.013 0.000 0.230 555 S C 1.867 176.359 174.600 -0.180 0.000 1.014 555 S CA 0.660 58.774 58.200 -0.144 0.000 0.957 555 S CB 0.097 63.230 63.200 -0.111 0.000 0.784 555 S HN 0.135 nan 8.310 nan 0.000 0.499 556 Q N 1.115 120.735 119.800 -0.300 0.000 2.378 556 Q HA 0.273 4.605 4.340 -0.013 0.000 0.205 556 Q C 0.195 176.122 176.000 -0.123 0.000 0.954 556 Q CA 0.151 55.798 55.803 -0.259 0.000 0.901 556 Q CB -0.238 28.239 28.738 -0.435 0.000 0.981 556 Q HN 0.525 nan 8.270 nan 0.000 0.483 557 V N 1.088 120.940 119.914 -0.103 0.000 2.924 557 V HA -0.061 4.051 4.120 -0.013 0.000 0.305 557 V C 0.168 176.276 176.094 0.024 0.000 1.073 557 V CA -0.582 61.698 62.300 -0.033 0.000 1.098 557 V CB 0.175 31.972 31.823 -0.043 0.000 1.000 557 V HN 0.195 nan 8.190 nan 0.000 0.484 558 Y N 2.788 123.040 120.300 -0.081 0.000 2.511 558 Y HA 0.259 4.800 4.550 -0.015 0.000 0.332 558 Y C 0.690 176.543 175.900 -0.077 0.000 1.177 558 Y CA 0.669 58.723 58.100 -0.077 0.000 1.422 558 Y CB 0.841 39.234 38.460 -0.112 0.000 1.271 558 Y HN 0.660 nan 8.280 nan 0.000 0.550 559 S N 3.408 118.763 115.700 -0.575 0.000 2.472 559 S HA 0.217 4.680 4.470 -0.013 0.000 0.303 559 S C 0.677 174.829 174.600 -0.746 0.000 1.099 559 S CA -0.436 57.484 58.200 -0.466 0.000 1.077 559 S CB 1.550 64.570 63.200 -0.300 0.000 1.031 559 S HN 0.885 nan 8.310 nan 0.000 0.487 560 T N 2.819 117.135 114.554 -0.397 0.000 3.088 560 T HA 0.078 4.420 4.350 -0.013 0.000 0.259 560 T C -0.050 174.449 174.700 -0.335 0.000 1.122 560 T CA 0.409 62.331 62.100 -0.297 0.000 1.095 560 T CB -0.383 68.409 68.868 -0.126 0.000 0.930 560 T HN 0.611 nan 8.240 nan 0.000 0.508 561 D N 0.642 120.862 120.400 -0.300 0.000 2.372 561 D HA 0.125 4.757 4.640 -0.013 0.000 0.243 561 D C -0.147 176.036 176.300 -0.194 0.000 1.121 561 D CA 0.004 53.850 54.000 -0.257 0.000 0.898 561 D CB 0.523 41.233 40.800 -0.150 0.000 1.202 561 D HN 0.388 nan 8.370 nan 0.000 0.428 562 Y N 0.716 120.974 120.300 -0.069 0.000 2.379 562 Y HA 0.061 4.604 4.550 -0.012 0.000 0.337 562 Y C 1.325 177.221 175.900 -0.006 0.000 1.238 562 Y CA -0.499 57.581 58.100 -0.032 0.000 1.405 562 Y CB 0.735 39.176 38.460 -0.032 0.000 1.310 562 Y HN 0.120 nan 8.280 nan 0.000 0.569 563 N N 0.257 119.093 118.700 0.228 0.000 2.472 563 N HA 0.198 4.930 4.740 -0.013 0.000 0.289 563 N C -1.232 174.370 175.510 0.154 0.000 1.156 563 N CA -0.609 52.482 53.050 0.069 0.000 0.940 563 N CB 1.468 39.886 38.487 -0.113 0.000 1.200 563 N HN 0.546 nan 8.380 nan 0.000 0.511 564 C N 1.514 120.852 119.300 0.064 0.000 2.415 564 C HA 0.377 4.829 4.460 -0.013 0.000 0.369 564 C C 0.983 176.029 174.990 0.092 0.000 1.279 564 C CA -0.437 58.673 59.018 0.154 0.000 1.886 564 C CB -1.684 26.108 27.740 0.087 0.000 2.468 564 C HN 0.623 nan 8.230 nan 0.000 0.553 565 F N 3.962 123.968 119.950 0.094 0.000 2.765 565 F HA 0.199 4.713 4.527 -0.021 0.000 0.302 565 F C 1.157 176.990 175.800 0.054 0.000 1.111 565 F CA 0.108 58.164 58.000 0.094 0.000 1.359 565 F CB -0.395 38.703 39.000 0.164 0.000 1.097 565 F HN 0.331 nan 8.300 nan 0.000 0.577 566 V N 1.322 121.342 119.914 0.177 0.000 2.655 566 V HA 0.311 4.424 4.120 -0.013 0.000 0.300 566 V C 0.809 176.939 176.094 0.058 0.000 1.044 566 V CA -1.002 61.357 62.300 0.099 0.000 1.095 566 V CB 0.434 32.301 31.823 0.072 0.000 0.952 566 V HN 0.224 nan 8.190 nan 0.000 0.485 567 A N 3.617 126.462 122.820 0.041 0.000 2.466 567 A HA 0.137 4.450 4.320 -0.013 0.000 0.238 567 A C 0.439 178.043 177.584 0.034 0.000 1.074 567 A CA -0.159 51.893 52.037 0.025 0.000 0.774 567 A CB -0.066 18.937 19.000 0.004 0.000 1.015 567 A HN 0.916 nan 8.150 nan 0.000 0.498 568 D N 1.320 121.750 120.400 0.049 0.000 2.470 568 D HA 0.294 4.926 4.640 -0.013 0.000 0.226 568 D C 0.225 176.603 176.300 0.131 0.000 1.196 568 D CA 0.387 54.449 54.000 0.105 0.000 0.979 568 D CB -0.238 40.643 40.800 0.136 0.000 1.059 568 D HN 0.496 nan 8.370 nan 0.000 0.515 569 S N 2.977 118.729 115.700 0.087 0.000 2.525 569 S HA 0.682 5.144 4.470 -0.013 0.000 0.278 569 S C -0.475 174.211 174.600 0.144 0.000 1.234 569 S CA -0.728 57.480 58.200 0.015 0.000 1.058 569 S CB 0.758 63.943 63.200 -0.025 0.000 0.983 569 S HN 0.432 nan 8.310 nan 0.000 0.495 570 Y N -1.858 118.424 120.300 -0.030 0.000 2.641 570 Y HA 0.717 5.259 4.550 -0.013 0.000 0.333 570 Y C -0.550 175.343 175.900 -0.013 0.000 1.174 570 Y CA -1.137 56.964 58.100 0.001 0.000 1.057 570 Y CB 0.900 39.383 38.460 0.039 0.000 1.322 570 Y HN 0.599 nan 8.280 nan 0.000 0.457 571 T N 1.695 116.357 114.554 0.181 0.000 2.929 571 T HA 0.486 4.828 4.350 -0.013 0.000 0.284 571 T C -1.179 173.719 174.700 0.330 0.000 1.014 571 T CA -0.221 61.943 62.100 0.108 0.000 1.051 571 T CB 0.472 69.394 68.868 0.090 0.000 1.028 571 T HN 0.546 nan 8.240 nan 0.000 0.485 572 W N 2.500 123.827 121.300 0.045 0.000 2.485 572 W HA 0.478 5.132 4.660 -0.011 0.000 0.364 572 W C -1.531 175.012 176.519 0.039 0.000 1.171 572 W CA -1.954 55.428 57.345 0.061 0.000 1.304 572 W CB -0.696 28.783 29.460 0.032 0.000 1.335 572 W HN 0.603 nan 8.180 nan 0.000 0.643 573 P HA -0.204 nan 4.420 nan 0.000 0.226 573 P C 0.534 177.912 177.300 0.130 0.000 1.275 573 P CA 1.471 64.651 63.100 0.132 0.000 0.772 573 P CB 0.421 32.163 31.700 0.070 0.000 0.766 574 E N -2.242 118.015 120.200 0.094 0.000 2.550 574 E HA -0.040 4.302 4.350 -0.013 0.000 0.206 574 E C 1.544 178.187 176.600 0.071 0.000 0.845 574 E CA 0.073 56.520 56.400 0.078 0.000 1.461 574 E CB 0.019 29.751 29.700 0.053 0.000 1.452 574 E HN 0.282 nan 8.360 nan 0.000 0.780 575 E N 0.911 121.148 120.200 0.061 0.000 2.230 575 E HA 0.174 4.516 4.350 -0.013 0.000 0.192 575 E C 0.765 177.408 176.600 0.071 0.000 0.987 575 E CA 0.677 57.108 56.400 0.051 0.000 0.841 575 E CB 0.145 29.865 29.700 0.033 0.000 0.783 575 E HN 0.201 nan 8.360 nan 0.000 0.481 579 V N 3.081 123.005 119.914 0.017 0.000 2.498 579 V HA 0.304 4.417 4.120 -0.013 0.000 0.279 579 V C 0.327 176.428 176.094 0.013 0.000 1.048 579 V CA -0.230 62.076 62.300 0.011 0.000 0.967 579 V CB 1.197 33.020 31.823 -0.000 0.000 0.988 579 V HN 0.763 nan 8.190 nan 0.000 0.473 580 K N 0.000 120.409 120.400 0.014 0.000 2.780 580 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 580 K CA 0.000 56.295 56.287 0.014 0.000 0.838 580 K CB 0.000 32.511 32.500 0.018 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543