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_G 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 0.020 0.000 0.988 23 K CA 0.000 56.311 56.287 0.040 0.000 0.838 23 K CB 0.000 32.506 32.500 0.011 0.000 1.064 24 K N -0.712 119.664 120.400 -0.041 0.000 2.533 24 K HA 0.650 4.959 4.320 -0.018 0.000 0.284 24 K C -0.772 175.741 176.600 -0.144 0.000 1.025 24 K CA -0.566 55.674 56.287 -0.079 0.000 0.900 24 K CB 1.982 34.452 32.500 -0.051 0.000 1.519 24 K HN 1.064 nan 8.250 nan 0.000 0.432 25 G N 0.227 108.945 108.800 -0.136 0.000 2.728 25 G HA2 -0.314 3.635 3.960 -0.018 0.000 0.294 25 G HA3 -0.314 3.635 3.960 -0.018 0.000 0.294 25 G C 0.220 175.014 174.900 -0.176 0.000 1.342 25 G CA 0.384 45.407 45.100 -0.129 0.000 0.866 25 G HN 0.843 nan 8.290 nan 0.000 0.534 26 Y N -1.204 119.054 120.300 -0.070 0.000 2.465 26 Y HA 0.142 4.696 4.550 0.006 0.000 0.289 26 Y C 2.242 178.112 175.900 -0.051 0.000 1.150 26 Y CA 1.707 59.767 58.100 -0.067 0.000 1.293 26 Y CB -0.348 38.080 38.460 -0.053 0.000 0.977 26 Y HN 0.597 nan 8.280 nan 0.000 0.556 27 E N 0.960 120.661 120.200 -0.832 0.000 2.265 27 E HA -0.101 4.239 4.350 -0.018 0.000 0.196 27 E C 1.979 178.454 176.600 -0.208 0.000 0.996 27 E CA 1.030 57.111 56.400 -0.532 0.000 0.832 27 E CB -0.284 29.087 29.700 -0.549 0.000 0.756 27 E HN 0.433 nan 8.360 nan 0.000 0.491 28 V N 0.307 120.115 119.914 -0.178 0.000 2.358 28 V HA -0.222 3.887 4.120 -0.018 0.000 0.246 28 V C 2.172 178.247 176.094 -0.032 0.000 1.047 28 V CA 1.421 63.666 62.300 -0.091 0.000 1.035 28 V CB -0.379 31.351 31.823 -0.155 0.000 0.658 28 V HN 0.327 nan 8.190 nan 0.000 0.452 29 L N -0.483 120.723 121.223 -0.028 0.000 2.201 29 L HA -0.108 4.221 4.340 -0.018 0.000 0.212 29 L C 2.440 179.326 176.870 0.028 0.000 1.105 29 L CA 1.353 56.211 54.840 0.030 0.000 0.775 29 L CB -0.520 41.562 42.059 0.038 0.000 0.913 29 L HN 0.256 nan 8.230 nan 0.000 0.440 30 R N -0.732 119.779 120.500 0.018 0.000 2.317 30 R HA 0.028 4.357 4.340 -0.018 0.000 0.208 30 R C 0.251 176.553 176.300 0.003 0.000 0.914 30 R CA 0.000 56.110 56.100 0.017 0.000 1.060 30 R CB 0.029 30.350 30.300 0.035 0.000 1.015 30 R HN 0.118 nan 8.270 nan 0.000 0.498 31 D N 1.595 122.000 120.400 0.008 0.000 2.412 31 D HA 0.085 4.714 4.640 -0.018 0.000 0.224 31 D C -1.611 174.718 176.300 0.049 0.000 1.093 31 D CA -2.384 51.633 54.000 0.027 0.000 0.850 31 D CB 1.650 42.475 40.800 0.041 0.000 1.046 31 D HN -0.066 nan 8.370 nan 0.000 0.507 32 P HA -0.173 nan 4.420 nan 0.000 0.222 32 P C 1.214 178.573 177.300 0.100 0.000 1.147 32 P CA 0.876 64.003 63.100 0.046 0.000 0.790 32 P CB 0.119 31.824 31.700 0.007 0.000 0.780 33 H N -0.099 118.985 119.070 0.022 0.000 2.502 33 H HA 0.095 4.638 4.556 -0.022 0.000 0.283 33 H C 1.679 177.056 175.328 0.082 0.000 1.015 33 H CA 0.745 56.799 56.048 0.010 0.000 1.298 33 H CB 0.184 29.846 29.762 -0.166 0.000 1.411 33 H HN 0.134 nan 8.280 nan 0.000 0.556 34 L N -0.323 120.950 121.223 0.084 0.000 2.433 34 L HA 0.057 4.386 4.340 -0.018 0.000 0.200 34 L C 1.137 178.021 176.870 0.023 0.000 1.059 34 L CA -0.031 54.905 54.840 0.160 0.000 0.835 34 L CB -0.247 41.941 42.059 0.215 0.000 1.076 34 L HN 0.117 nan 8.230 nan 0.000 0.481 35 N N 1.977 120.681 118.700 0.007 0.000 2.301 35 N HA -0.122 4.607 4.740 -0.018 0.000 0.267 35 N C 0.245 175.594 175.510 -0.267 0.000 1.304 35 N CA 0.356 53.380 53.050 -0.044 0.000 0.851 35 N CB 0.524 39.017 38.487 0.010 0.000 1.070 35 N HN 0.245 nan 8.380 nan 0.000 0.483 36 K N 2.715 122.675 120.400 -0.734 0.000 2.374 36 K HA 0.123 4.432 4.320 -0.018 0.000 0.202 36 K C 0.874 177.094 176.600 -0.632 0.000 1.040 36 K CA 0.099 55.747 56.287 -1.065 0.000 1.085 36 K CB 0.617 31.953 32.500 -1.940 0.000 0.873 36 K HN 0.853 nan 8.250 nan 0.000 0.539 40 F N 3.167 123.069 119.950 -0.080 0.000 2.543 40 F HA 0.312 4.829 4.527 -0.017 0.000 0.375 40 F C 1.714 177.589 175.800 0.125 0.000 1.075 40 F CA 1.209 59.178 58.000 -0.051 0.000 1.225 40 F CB 0.954 39.895 39.000 -0.098 0.000 1.099 40 F HN 0.305 nan 8.300 nan 0.000 0.561 41 T N 2.044 116.768 114.554 0.284 0.000 2.813 41 T HA 0.070 4.409 4.350 -0.018 0.000 0.297 41 T C 1.039 175.773 174.700 0.057 0.000 1.036 41 T CA -0.943 61.217 62.100 0.100 0.000 1.044 41 T CB 1.063 69.931 68.868 0.000 0.000 0.993 41 T HN 0.580 nan 8.240 nan 0.000 0.535 42 L N 0.702 121.776 121.223 -0.249 0.000 2.012 42 L HA -0.036 4.293 4.340 -0.018 0.000 0.210 42 L C 2.675 179.454 176.870 -0.152 0.000 1.073 42 L CA 2.183 56.913 54.840 -0.182 0.000 0.748 42 L CB -1.140 40.681 42.059 -0.396 0.000 0.891 42 L HN 0.989 nan 8.230 nan 0.000 0.431 43 E N -0.719 119.400 120.200 -0.136 0.000 2.077 43 E HA -0.253 4.086 4.350 -0.018 0.000 0.193 43 E C 1.999 178.571 176.600 -0.046 0.000 0.989 43 E CA 1.490 57.837 56.400 -0.089 0.000 0.800 43 E CB -0.068 29.594 29.700 -0.063 0.000 0.746 43 E HN 0.667 nan 8.360 nan 0.000 0.452 44 E N 0.081 120.284 120.200 0.005 0.000 2.051 44 E HA -0.197 4.142 4.350 -0.018 0.000 0.192 44 E C 2.264 178.796 176.600 -0.112 0.000 0.991 44 E CA 1.005 57.421 56.400 0.027 0.000 0.799 44 E CB -0.065 29.753 29.700 0.197 0.000 0.748 44 E HN 0.234 nan 8.360 nan 0.000 0.449 45 R N 0.836 121.271 120.500 -0.109 0.000 2.091 45 R HA -0.169 4.160 4.340 -0.018 0.000 0.238 45 R C 2.400 178.653 176.300 -0.078 0.000 1.136 45 R CA 1.348 57.364 56.100 -0.139 0.000 0.959 45 R CB -0.311 30.008 30.300 0.032 0.000 0.856 45 R HN 0.293 nan 8.270 nan 0.000 0.437 46 Q N 0.595 120.341 119.800 -0.090 0.000 2.079 46 Q HA -0.157 4.172 4.340 -0.018 0.000 0.200 46 Q C 2.114 178.087 176.000 -0.045 0.000 0.974 46 Q CA 1.273 57.036 55.803 -0.066 0.000 0.840 46 Q CB 0.030 28.699 28.738 -0.116 0.000 0.898 46 Q HN 0.488 nan 8.270 nan 0.000 0.430 47 Q N -0.270 119.498 119.800 -0.054 0.000 2.269 47 Q HA -0.041 4.288 4.340 -0.018 0.000 0.201 47 Q C 1.432 177.403 176.000 -0.048 0.000 0.946 47 Q CA 0.470 56.251 55.803 -0.037 0.000 0.877 47 Q CB 0.259 28.987 28.738 -0.016 0.000 0.963 47 Q HN 0.217 nan 8.270 nan 0.000 0.472 48 L N 0.906 122.071 121.223 -0.097 0.000 2.591 48 L HA 0.068 4.397 4.340 -0.018 0.000 0.228 48 L C 0.100 176.896 176.870 -0.124 0.000 1.133 48 L CA 0.676 55.429 54.840 -0.144 0.000 0.880 48 L CB -0.520 41.341 42.059 -0.330 0.000 1.033 48 L HN 0.244 nan 8.230 nan 0.000 0.450 49 N N 0.437 119.091 118.700 -0.076 0.000 2.758 49 N HA -0.238 4.491 4.740 -0.018 0.000 0.248 49 N C 0.796 176.283 175.510 -0.038 0.000 1.076 49 N CA 1.205 54.234 53.050 -0.035 0.000 0.696 49 N CB -1.148 37.326 38.487 -0.022 0.000 0.979 49 N HN 0.568 nan 8.380 nan 0.000 0.550 50 I N -4.499 116.031 120.570 -0.066 0.000 4.338 50 I HA 0.157 4.316 4.170 -0.018 0.000 0.329 50 I C 0.663 176.774 176.117 -0.009 0.000 1.378 50 I CA -0.425 60.833 61.300 -0.070 0.000 1.170 50 I CB 0.081 37.968 38.000 -0.188 0.000 1.206 50 I HN -0.030 nan 8.210 nan 0.000 0.432 51 H N 3.048 122.073 119.070 -0.074 0.000 3.145 51 H HA 0.394 4.938 4.556 -0.020 0.000 0.288 51 H C 1.147 176.460 175.328 -0.025 0.000 0.969 51 H CA 1.205 57.233 56.048 -0.033 0.000 1.444 51 H CB 0.358 30.113 29.762 -0.011 0.000 1.500 51 H HN 0.575 nan 8.280 nan 0.000 0.552 52 G N 3.551 112.176 108.800 -0.292 0.000 2.316 52 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.203 52 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.203 52 G C 1.053 175.871 174.900 -0.138 0.000 0.999 52 G CA 0.171 45.099 45.100 -0.287 0.000 0.649 52 G HN 0.596 nan 8.290 nan 0.000 0.489 53 L N 0.492 121.664 121.223 -0.085 0.000 2.554 53 L HA 0.468 4.797 4.340 -0.018 0.000 0.226 53 L C 0.852 177.694 176.870 -0.046 0.000 1.137 53 L CA 0.475 55.281 54.840 -0.056 0.000 0.863 53 L CB 0.027 42.068 42.059 -0.030 0.000 0.985 53 L HN 0.160 nan 8.230 nan 0.000 0.451 54 L N 0.205 121.399 121.223 -0.048 0.000 2.362 54 L HA 0.469 4.798 4.340 -0.018 0.000 0.271 54 L C -2.005 174.816 176.870 -0.081 0.000 1.002 54 L CA -2.017 52.797 54.840 -0.044 0.000 0.818 54 L CB 1.760 43.813 42.059 -0.011 0.000 1.298 54 L HN -0.185 nan 8.230 nan 0.000 0.420 55 P HA 0.044 nan 4.420 nan 0.000 0.269 55 P C -2.334 174.850 177.300 -0.192 0.000 1.211 55 P CA -0.896 62.134 63.100 -0.116 0.000 0.781 55 P CB -0.281 31.362 31.700 -0.096 0.000 0.877 56 P HA 0.031 nan 4.420 nan 0.000 0.277 56 P C -0.134 176.925 177.300 -0.402 0.000 1.617 56 P CA 0.087 63.047 63.100 -0.233 0.000 0.829 56 P CB -0.710 30.940 31.700 -0.082 0.000 1.774 57 C N -0.710 118.239 119.300 -0.585 0.000 2.797 57 C HA 0.783 5.232 4.460 -0.018 0.000 0.306 57 C C -1.180 173.352 174.990 -0.763 0.000 1.207 57 C CA -1.188 57.507 59.018 -0.539 0.000 1.507 57 C CB 0.640 28.260 27.740 -0.200 0.000 2.028 57 C HN 0.085 nan 8.230 nan 0.000 0.475 58 F N 4.270 124.238 119.950 0.031 0.000 2.493 58 F HA 0.801 5.316 4.527 -0.020 0.000 0.329 58 F C -0.197 175.618 175.800 0.025 0.000 1.126 58 F CA -0.821 57.197 58.000 0.031 0.000 0.937 58 F CB 1.586 40.605 39.000 0.030 0.000 1.146 58 F HN 0.640 nan 8.300 nan 0.000 0.442 59 L N 0.614 121.929 121.223 0.154 0.000 2.359 59 L HA 1.026 5.355 4.340 -0.018 0.000 0.256 59 L C -0.010 176.930 176.870 0.117 0.000 1.026 59 L CA -1.321 53.586 54.840 0.112 0.000 0.828 59 L CB 0.735 42.835 42.059 0.070 0.000 1.406 59 L HN 0.609 nan 8.230 nan 0.000 0.413 60 G N -0.796 108.065 108.800 0.103 0.000 2.547 60 G HA2 0.394 4.343 3.960 -0.018 0.000 0.291 60 G HA3 0.394 4.343 3.960 -0.018 0.000 0.291 60 G C 0.060 175.032 174.900 0.120 0.000 1.211 60 G CA -0.425 44.745 45.100 0.117 0.000 0.950 60 G HN 0.735 nan 8.290 nan 0.000 0.504 61 Q N -0.781 119.082 119.800 0.105 0.000 2.096 61 Q HA -0.146 4.183 4.340 -0.018 0.000 0.204 61 Q C 1.919 177.937 176.000 0.030 0.000 0.982 61 Q CA 1.721 57.546 55.803 0.037 0.000 0.850 61 Q CB -0.025 28.639 28.738 -0.124 0.000 0.901 61 Q HN 0.576 nan 8.270 nan 0.000 0.422 62 D N 0.234 120.649 120.400 0.025 0.000 2.104 62 D HA -0.177 4.452 4.640 -0.018 0.000 0.194 62 D C 1.792 178.137 176.300 0.076 0.000 0.994 62 D CA 1.404 55.426 54.000 0.037 0.000 0.830 62 D CB -0.109 40.705 40.800 0.022 0.000 0.959 62 D HN 0.270 nan 8.370 nan 0.000 0.452 63 A N 0.958 123.818 122.820 0.067 0.000 1.883 63 A HA -0.250 4.059 4.320 -0.018 0.000 0.217 63 A C 2.185 179.853 177.584 0.139 0.000 1.186 63 A CA 1.616 53.703 52.037 0.084 0.000 0.624 63 A CB -0.720 18.312 19.000 0.053 0.000 0.822 63 A HN 0.214 nan 8.150 nan 0.000 0.444 64 Q N -0.651 119.212 119.800 0.106 0.000 2.084 64 Q HA -0.125 4.205 4.340 -0.018 0.000 0.202 64 Q C 2.152 178.200 176.000 0.079 0.000 0.978 64 Q CA 1.720 57.580 55.803 0.094 0.000 0.844 64 Q CB -0.343 28.454 28.738 0.097 0.000 0.898 64 Q HN 0.490 nan 8.270 nan 0.000 0.426 65 V N 0.090 120.044 119.914 0.067 0.000 2.295 65 V HA -0.298 3.811 4.120 -0.018 0.000 0.246 65 V C 1.886 178.019 176.094 0.065 0.000 1.049 65 V CA 2.032 64.351 62.300 0.032 0.000 1.024 65 V CB -0.706 31.130 31.823 0.021 0.000 0.648 65 V HN 0.430 nan 8.190 nan 0.000 0.447 66 Y N 1.124 121.429 120.300 0.007 0.000 2.114 66 Y HA -0.337 4.202 4.550 -0.019 0.000 0.282 66 Y C 2.941 178.857 175.900 0.026 0.000 1.165 66 Y CA 2.200 60.311 58.100 0.019 0.000 1.148 66 Y CB -0.587 37.884 38.460 0.018 0.000 0.972 66 Y HN 0.245 nan 8.280 nan 0.000 0.504 67 S N -0.026 115.725 115.700 0.084 0.000 2.359 67 S HA -0.179 4.280 4.470 -0.018 0.000 0.224 67 S C 1.996 176.563 174.600 -0.054 0.000 1.035 67 S CA 1.632 59.833 58.200 0.002 0.000 1.018 67 S CB -0.618 62.631 63.200 0.081 0.000 0.876 67 S HN 0.475 nan 8.310 nan 0.000 0.448 68 I N 1.787 122.342 120.570 -0.025 0.000 2.163 68 I HA -0.167 3.992 4.170 -0.018 0.000 0.243 68 I C 2.388 178.505 176.117 0.001 0.000 1.085 68 I CA 1.301 62.589 61.300 -0.020 0.000 1.347 68 I CB -1.525 36.441 38.000 -0.058 0.000 1.044 68 I HN 0.377 nan 8.210 nan 0.000 0.408 69 L N 0.317 121.513 121.223 -0.044 0.000 2.042 69 L HA -0.223 4.106 4.340 -0.018 0.000 0.210 69 L C 2.605 179.471 176.870 -0.007 0.000 1.076 69 L CA 1.254 56.093 54.840 -0.002 0.000 0.749 69 L CB -0.656 41.371 42.059 -0.053 0.000 0.893 69 L HN 0.183 nan 8.230 nan 0.000 0.432 70 K N -0.102 120.198 120.400 -0.165 0.000 2.147 70 K HA -0.111 4.198 4.320 -0.018 0.000 0.205 70 K C 1.747 178.332 176.600 -0.025 0.000 1.049 70 K CA 1.032 57.234 56.287 -0.142 0.000 0.936 70 K CB -0.601 31.754 32.500 -0.242 0.000 0.722 70 K HN 0.392 nan 8.250 nan 0.000 0.446 71 N N 0.134 118.836 118.700 0.004 0.000 2.270 71 N HA -0.084 4.645 4.740 -0.018 0.000 0.181 71 N C 1.694 177.247 175.510 0.071 0.000 1.016 71 N CA 0.547 53.613 53.050 0.026 0.000 0.870 71 N CB -0.126 38.372 38.487 0.018 0.000 0.979 71 N HN 0.126 nan 8.380 nan 0.000 0.431 72 F N 2.260 122.206 119.950 -0.006 0.000 2.163 72 F HA -0.031 4.484 4.527 -0.019 0.000 0.297 72 F C 2.242 178.064 175.800 0.037 0.000 1.094 72 F CA 1.101 59.127 58.000 0.044 0.000 1.290 72 F CB 0.110 39.184 39.000 0.122 0.000 1.017 72 F HN -0.042 nan 8.300 nan 0.000 0.483 73 E N 0.301 120.669 120.200 0.279 0.000 2.085 73 E HA -0.266 4.073 4.350 -0.018 0.000 0.194 73 E C 2.036 178.663 176.600 0.046 0.000 0.994 73 E CA 1.656 58.155 56.400 0.164 0.000 0.801 73 E CB -0.226 29.535 29.700 0.101 0.000 0.743 73 E HN 0.523 nan 8.360 nan 0.000 0.453 74 R N 0.674 121.182 120.500 0.013 0.000 2.316 74 R HA 0.049 4.378 4.340 -0.018 0.000 0.202 74 R C 0.674 176.947 176.300 -0.045 0.000 1.029 74 R CA 0.154 56.246 56.100 -0.014 0.000 1.018 74 R CB -0.400 29.892 30.300 -0.013 0.000 0.888 74 R HN 0.044 nan 8.270 nan 0.000 0.471 75 L N 1.649 122.818 121.223 -0.090 0.000 2.453 75 L HA 0.137 4.466 4.340 -0.018 0.000 0.261 75 L C 0.674 177.480 176.870 -0.107 0.000 1.179 75 L CA -0.003 54.761 54.840 -0.127 0.000 0.813 75 L CB 1.263 43.184 42.059 -0.230 0.000 1.110 75 L HN 0.232 nan 8.230 nan 0.000 0.466 76 T N -3.400 111.101 114.554 -0.089 0.000 3.393 76 T HA 0.363 4.702 4.350 -0.018 0.000 0.298 76 T C -0.145 174.519 174.700 -0.060 0.000 1.004 76 T CA -0.427 61.636 62.100 -0.063 0.000 0.956 76 T CB 0.088 68.932 68.868 -0.040 0.000 1.182 76 T HN 0.407 nan 8.240 nan 0.000 0.497 77 S N 0.566 116.217 115.700 -0.082 0.000 2.543 77 S HA 0.337 4.796 4.470 -0.018 0.000 0.273 77 S C -0.097 174.463 174.600 -0.067 0.000 1.152 77 S CA -0.798 57.364 58.200 -0.063 0.000 0.910 77 S CB 2.096 65.259 63.200 -0.061 0.000 1.105 77 S HN 0.092 nan 8.310 nan 0.000 0.465 78 D N 1.116 121.497 120.400 -0.032 0.000 2.123 78 D HA -0.107 4.522 4.640 -0.018 0.000 0.196 78 D C 1.939 178.257 176.300 0.031 0.000 0.992 78 D CA 0.983 54.985 54.000 0.002 0.000 0.833 78 D CB -0.003 40.812 40.800 0.025 0.000 0.954 78 D HN 0.358 nan 8.370 nan 0.000 0.455 79 L N 1.458 122.684 121.223 0.005 0.000 2.042 79 L HA -0.169 4.160 4.340 -0.018 0.000 0.210 79 L C 1.531 178.442 176.870 0.068 0.000 1.076 79 L CA 1.837 56.692 54.840 0.025 0.000 0.749 79 L CB -0.472 41.552 42.059 -0.059 0.000 0.893 79 L HN -0.083 nan 8.230 nan 0.000 0.432 80 D N -0.877 119.518 120.400 -0.008 0.000 2.149 80 D HA -0.143 4.486 4.640 -0.018 0.000 0.201 80 D C 2.177 178.442 176.300 -0.059 0.000 0.972 80 D CA 0.994 54.973 54.000 -0.035 0.000 0.835 80 D CB 0.021 40.776 40.800 -0.074 0.000 0.966 80 D HN 0.445 nan 8.370 nan 0.000 0.476 81 R N -0.086 120.346 120.500 -0.114 0.000 2.120 81 R HA -0.153 4.176 4.340 -0.018 0.000 0.234 81 R C 2.304 178.634 176.300 0.050 0.000 1.123 81 R CA 0.730 56.698 56.100 -0.221 0.000 0.975 81 R CB -0.441 29.615 30.300 -0.407 0.000 0.866 81 R HN 0.294 nan 8.270 nan 0.000 0.446 82 Y N 1.761 122.070 120.300 0.015 0.000 2.114 82 Y HA -0.174 4.365 4.550 -0.017 0.000 0.284 82 Y C 2.047 177.975 175.900 0.046 0.000 1.143 82 Y CA 1.434 59.580 58.100 0.077 0.000 1.135 82 Y CB -0.310 38.191 38.460 0.069 0.000 0.980 82 Y HN -0.135 nan 8.280 nan 0.000 0.499 83 I N -0.165 120.424 120.570 0.032 0.000 2.208 83 I HA -0.313 3.846 4.170 -0.018 0.000 0.245 83 I C 2.394 178.429 176.117 -0.137 0.000 1.097 83 I CA 1.475 62.718 61.300 -0.093 0.000 1.363 83 I CB -0.564 37.430 38.000 -0.010 0.000 1.051 83 I HN 0.364 nan 8.210 nan 0.000 0.413 84 L N 0.699 121.876 121.223 -0.076 0.000 1.989 84 L HA -0.114 4.215 4.340 -0.018 0.000 0.211 84 L C 1.361 178.207 176.870 -0.041 0.000 1.071 84 L CA 1.690 56.500 54.840 -0.050 0.000 0.749 84 L CB -0.342 41.707 42.059 -0.018 0.000 0.890 84 L HN 0.014 nan 8.230 nan 0.000 0.431 88 L N 2.260 123.399 121.223 -0.140 0.000 2.083 88 L HA -0.034 4.295 4.340 -0.018 0.000 0.209 88 L C 2.359 179.107 176.870 -0.204 0.000 1.083 88 L CA 1.987 56.783 54.840 -0.073 0.000 0.752 88 L CB -0.315 41.791 42.059 0.078 0.000 0.899 88 L HN 0.458 nan 8.230 nan 0.000 0.433 89 Q N -0.527 118.934 119.800 -0.566 0.000 2.167 89 Q HA -0.208 4.121 4.340 -0.018 0.000 0.202 89 Q C 1.101 176.824 176.000 -0.462 0.000 0.970 89 Q CA 1.552 56.759 55.803 -0.993 0.000 0.855 89 Q CB 0.182 27.868 28.738 -1.753 0.000 0.911 89 Q HN 0.525 nan 8.270 nan 0.000 0.438 90 D N -0.652 119.555 120.400 -0.323 0.000 2.349 90 D HA -0.033 4.596 4.640 -0.018 0.000 0.224 90 D C 1.405 177.630 176.300 -0.125 0.000 1.029 90 D CA 0.446 54.329 54.000 -0.196 0.000 0.879 90 D CB 0.256 40.945 40.800 -0.184 0.000 0.906 90 D HN 0.262 nan 8.370 nan 0.000 0.528 91 R N 0.168 120.598 120.500 -0.117 0.000 2.276 91 R HA 0.130 4.459 4.340 -0.018 0.000 0.195 91 R C -0.010 176.275 176.300 -0.026 0.000 0.908 91 R CA 0.094 56.158 56.100 -0.060 0.000 1.083 91 R CB 0.738 31.004 30.300 -0.056 0.000 1.182 91 R HN -0.106 nan 8.270 nan 0.000 0.608 92 N N 0.966 119.655 118.700 -0.019 0.000 2.629 92 N HA -0.003 4.726 4.740 -0.018 0.000 0.277 92 N C -0.171 175.390 175.510 0.085 0.000 1.188 92 N CA -0.193 52.883 53.050 0.043 0.000 0.835 92 N CB 1.353 39.876 38.487 0.061 0.000 1.420 92 N HN 0.146 nan 8.380 nan 0.000 0.542 93 E N 2.579 122.849 120.200 0.117 0.000 2.021 93 E HA -0.246 4.093 4.350 -0.018 0.000 0.200 93 E C 0.980 177.780 176.600 0.332 0.000 1.015 93 E CA 1.417 57.944 56.400 0.213 0.000 0.824 93 E CB 0.252 30.113 29.700 0.270 0.000 0.762 93 E HN 0.487 nan 8.360 nan 0.000 0.454 94 K N 0.514 121.104 120.400 0.317 0.000 2.034 94 K HA -0.211 4.098 4.320 -0.018 0.000 0.214 94 K C 2.294 178.971 176.600 0.129 0.000 1.051 94 K CA 0.954 57.394 56.287 0.254 0.000 0.931 94 K CB -0.913 31.660 32.500 0.121 0.000 0.715 94 K HN 0.220 nan 8.250 nan 0.000 0.446 95 L N 0.835 122.127 121.223 0.114 0.000 2.079 95 L HA -0.140 4.190 4.340 -0.018 0.000 0.210 95 L C 2.239 179.120 176.870 0.018 0.000 1.081 95 L CA 1.388 56.254 54.840 0.044 0.000 0.752 95 L CB -0.715 41.403 42.059 0.099 0.000 0.896 95 L HN 0.096 nan 8.230 nan 0.000 0.433 96 F N -0.697 119.168 119.950 -0.141 0.000 2.095 96 F HA -0.278 4.240 4.527 -0.016 0.000 0.298 96 F C 2.043 177.629 175.800 -0.358 0.000 1.104 96 F CA 1.831 59.645 58.000 -0.310 0.000 1.232 96 F CB -0.598 38.129 39.000 -0.455 0.000 0.987 96 F HN 0.163 nan 8.300 nan 0.000 0.475 97 Y N -0.399 119.887 120.300 -0.023 0.000 2.457 97 Y HA -0.086 4.452 4.550 -0.020 0.000 0.292 97 Y C 2.303 178.134 175.900 -0.115 0.000 1.125 97 Y CA 0.933 58.965 58.100 -0.113 0.000 1.254 97 Y CB -0.332 38.197 38.460 0.116 0.000 1.012 97 Y HN -0.013 nan 8.280 nan 0.000 0.555 98 K N 0.454 120.862 120.400 0.013 0.000 2.057 98 K HA -0.103 4.206 4.320 -0.018 0.000 0.206 98 K C 1.806 178.337 176.600 -0.115 0.000 1.050 98 K CA 1.274 57.531 56.287 -0.050 0.000 0.935 98 K CB -0.624 31.819 32.500 -0.095 0.000 0.715 98 K HN 0.095 nan 8.250 nan 0.000 0.439 99 V N 1.172 120.952 119.914 -0.222 0.000 2.261 99 V HA -0.248 3.861 4.120 -0.018 0.000 0.246 99 V C 2.332 178.204 176.094 -0.370 0.000 1.047 99 V CA 1.859 63.944 62.300 -0.358 0.000 1.015 99 V CB -0.464 31.023 31.823 -0.561 0.000 0.642 99 V HN 0.292 nan 8.190 nan 0.000 0.446 100 L N 0.693 121.652 121.223 -0.440 0.000 1.990 100 L HA -0.214 4.115 4.340 -0.018 0.000 0.213 100 L C 2.675 179.543 176.870 -0.004 0.000 1.072 100 L CA 2.363 57.068 54.840 -0.224 0.000 0.755 100 L CB -1.272 40.600 42.059 -0.311 0.000 0.889 100 L HN 0.603 nan 8.230 nan 0.000 0.432 101 T N -3.868 110.672 114.554 -0.024 0.000 3.163 101 T HA -0.064 4.275 4.350 -0.018 0.000 0.260 101 T C 1.825 176.533 174.700 0.013 0.000 1.156 101 T CA 0.796 62.901 62.100 0.008 0.000 1.072 101 T CB -0.250 68.628 68.868 0.016 0.000 0.937 101 T HN 0.456 nan 8.240 nan 0.000 0.528 102 S N 0.382 116.100 115.700 0.029 0.000 2.414 102 S HA 0.024 4.483 4.470 -0.018 0.000 0.227 102 S C 0.809 175.443 174.600 0.058 0.000 1.022 102 S CA 0.481 58.705 58.200 0.040 0.000 0.958 102 S CB -0.025 63.202 63.200 0.045 0.000 0.797 102 S HN 0.451 nan 8.310 nan 0.000 0.493 103 D N -0.225 120.239 120.400 0.106 0.000 2.978 103 D HA 0.248 4.877 4.640 -0.018 0.000 0.268 103 D C 0.368 176.645 176.300 -0.039 0.000 1.252 103 D CA -0.354 53.635 54.000 -0.018 0.000 0.771 103 D CB 0.253 40.958 40.800 -0.158 0.000 1.361 103 D HN 0.158 nan 8.370 nan 0.000 0.558 104 I N 1.537 122.105 120.570 -0.004 0.000 2.185 104 I HA -0.240 3.919 4.170 -0.018 0.000 0.246 104 I C 1.750 177.839 176.117 -0.047 0.000 1.088 104 I CA 1.923 63.218 61.300 -0.009 0.000 1.347 104 I CB 0.205 38.185 38.000 -0.033 0.000 1.041 104 I HN 0.274 nan 8.210 nan 0.000 0.415 105 E N -0.492 119.664 120.200 -0.073 0.000 2.268 105 E HA -0.220 4.119 4.350 -0.018 0.000 0.195 105 E C 2.214 178.738 176.600 -0.125 0.000 0.995 105 E CA 0.625 56.985 56.400 -0.066 0.000 0.836 105 E CB -0.121 29.556 29.700 -0.039 0.000 0.763 105 E HN 0.516 nan 8.360 nan 0.000 0.491 106 R N -0.065 120.270 120.500 -0.274 0.000 2.090 106 R HA 0.037 4.366 4.340 -0.018 0.000 0.219 106 R C 0.498 176.460 176.300 -0.563 0.000 1.100 106 R CA 0.337 56.138 56.100 -0.499 0.000 0.991 106 R CB 0.247 30.035 30.300 -0.853 0.000 0.893 106 R HN -0.068 nan 8.270 nan 0.000 0.443 110 I N -0.461 120.266 120.570 0.262 0.000 2.556 110 I HA 0.025 4.184 4.170 -0.018 0.000 0.251 110 I C 1.903 178.263 176.117 0.404 0.000 1.105 110 I CA 0.807 62.310 61.300 0.338 0.000 1.436 110 I CB -0.676 37.604 38.000 0.466 0.000 1.139 110 I HN -0.209 nan 8.210 nan 0.000 0.438 111 V N -0.131 120.012 119.914 0.383 0.000 2.871 111 V HA -0.135 3.974 4.120 -0.018 0.000 0.256 111 V C 1.064 177.430 176.094 0.454 0.000 1.082 111 V CA 1.125 63.672 62.300 0.413 0.000 1.105 111 V CB -0.448 31.561 31.823 0.310 0.000 0.713 111 V HN 0.309 nan 8.190 nan 0.000 0.473 112 Y N -0.287 120.135 120.300 0.203 0.000 3.123 112 Y HA 0.412 4.951 4.550 -0.019 0.000 0.305 112 Y C 0.860 176.821 175.900 0.102 0.000 1.560 112 Y CA -1.219 56.973 58.100 0.153 0.000 1.048 112 Y CB 0.703 39.245 38.460 0.137 0.000 1.380 112 Y HN -0.113 nan 8.280 nan 0.000 0.618 113 T N 4.911 119.244 114.554 -0.368 0.000 2.934 113 T HA 0.101 4.440 4.350 -0.018 0.000 0.306 113 T C -2.004 172.661 174.700 -0.057 0.000 1.042 113 T CA -0.422 61.522 62.100 -0.260 0.000 1.145 113 T CB 0.600 69.266 68.868 -0.337 0.000 0.982 113 T HN 0.466 nan 8.240 nan 0.000 0.544 114 P HA 0.066 nan 4.420 nan 0.000 0.238 114 P C 1.363 178.629 177.300 -0.056 0.000 1.183 114 P CA 0.353 63.403 63.100 -0.085 0.000 0.813 114 P CB 0.120 31.771 31.700 -0.083 0.000 0.944 115 T N 0.616 115.167 114.554 -0.005 0.000 2.778 115 T HA -0.115 4.224 4.350 -0.018 0.000 0.269 115 T C 1.808 176.463 174.700 -0.076 0.000 1.050 115 T CA 1.162 63.261 62.100 -0.001 0.000 1.137 115 T CB -0.954 67.972 68.868 0.095 0.000 0.860 115 T HN -0.101 nan 8.240 nan 0.000 0.468 116 V N 1.109 121.000 119.914 -0.038 0.000 2.720 116 V HA -0.052 4.057 4.120 -0.018 0.000 0.256 116 V C 2.405 178.421 176.094 -0.131 0.000 1.082 116 V CA 1.982 64.239 62.300 -0.072 0.000 1.101 116 V CB -0.813 31.029 31.823 0.031 0.000 0.693 116 V HN 0.594 nan 8.190 nan 0.000 0.479 117 G N -0.754 107.976 108.800 -0.117 0.000 2.396 117 G HA2 -0.141 3.808 3.960 -0.018 0.000 0.214 117 G HA3 -0.141 3.808 3.960 -0.018 0.000 0.214 117 G C 1.498 176.344 174.900 -0.090 0.000 1.166 117 G CA 0.709 45.747 45.100 -0.102 0.000 0.793 117 G HN 0.426 nan 8.290 nan 0.000 0.533 118 L N 1.143 122.320 121.223 -0.077 0.000 2.141 118 L HA 0.052 4.381 4.340 -0.018 0.000 0.209 118 L C 2.873 179.725 176.870 -0.030 0.000 1.094 118 L CA 2.089 56.919 54.840 -0.017 0.000 0.763 118 L CB -0.871 41.193 42.059 0.009 0.000 0.908 118 L HN 0.292 nan 8.230 nan 0.000 0.437 119 A N -0.648 122.045 122.820 -0.211 0.000 1.873 119 A HA -0.225 4.084 4.320 -0.018 0.000 0.215 119 A C 2.451 179.995 177.584 -0.067 0.000 1.186 119 A CA 1.654 53.495 52.037 -0.326 0.000 0.616 119 A CB -1.244 17.130 19.000 -1.043 0.000 0.823 119 A HN 0.596 nan 8.150 nan 0.000 0.442 120 C N -0.620 118.629 119.300 -0.084 0.000 2.413 120 C HA -0.150 4.299 4.460 -0.018 0.000 0.276 120 C C 2.851 177.805 174.990 -0.060 0.000 1.248 120 C CA 1.257 60.231 59.018 -0.074 0.000 1.742 120 C CB -1.491 26.187 27.740 -0.104 0.000 2.017 120 C HN 0.668 nan 8.230 nan 0.000 0.481 121 Q N -0.850 118.891 119.800 -0.098 0.000 2.291 121 Q HA -0.111 4.218 4.340 -0.018 0.000 0.206 121 Q C 0.890 176.659 176.000 -0.385 0.000 0.976 121 Q CA 0.979 56.672 55.803 -0.184 0.000 0.875 121 Q CB -0.071 28.489 28.738 -0.296 0.000 0.927 121 Q HN 0.797 nan 8.270 nan 0.000 0.450 122 H N -1.997 116.995 119.070 -0.130 0.000 2.575 122 H HA 0.058 4.603 4.556 -0.019 0.000 0.256 122 H C 0.323 175.458 175.328 -0.321 0.000 1.162 122 H CA -0.337 55.605 56.048 -0.175 0.000 0.969 122 H CB 0.335 30.046 29.762 -0.085 0.000 1.796 122 H HN 0.228 nan 8.280 nan 0.000 0.607 123 Y N 2.027 121.912 120.300 -0.691 0.000 2.139 123 Y HA -0.227 4.312 4.550 -0.019 0.000 0.282 123 Y C 2.536 178.207 175.900 -0.382 0.000 1.179 123 Y CA 2.057 59.832 58.100 -0.542 0.000 1.161 123 Y CB -0.372 37.748 38.460 -0.567 0.000 0.970 123 Y HN 0.330 nan 8.280 nan 0.000 0.511 124 G N -0.471 107.960 108.800 -0.615 0.000 2.442 124 G HA2 -0.267 3.682 3.960 -0.018 0.000 0.219 124 G HA3 -0.267 3.682 3.960 -0.018 0.000 0.219 124 G C 1.801 176.712 174.900 0.019 0.000 1.141 124 G CA 1.002 46.093 45.100 -0.015 0.000 0.763 124 G HN 0.471 nan 8.290 nan 0.000 0.554 125 L N 0.292 121.516 121.223 0.001 0.000 2.072 125 L HA 0.134 4.463 4.340 -0.018 0.000 0.205 125 L C 3.116 179.988 176.870 0.004 0.000 1.079 125 L CA 1.131 55.989 54.840 0.030 0.000 0.752 125 L CB -0.163 41.923 42.059 0.045 0.000 0.906 125 L HN 0.298 nan 8.230 nan 0.000 0.436 126 A N -0.768 122.036 122.820 -0.027 0.000 2.168 126 A HA -0.125 4.184 4.320 -0.018 0.000 0.215 126 A C 0.821 178.353 177.584 -0.087 0.000 1.152 126 A CA -0.145 51.879 52.037 -0.022 0.000 0.716 126 A CB -0.610 18.422 19.000 0.053 0.000 0.794 126 A HN 0.334 nan 8.150 nan 0.000 0.465 127 F N 1.005 120.796 119.950 -0.266 0.000 2.578 127 F HA 0.186 4.702 4.527 -0.019 0.000 0.376 127 F C 1.265 176.974 175.800 -0.152 0.000 1.085 127 F CA 0.331 58.165 58.000 -0.276 0.000 1.260 127 F CB 0.576 39.425 39.000 -0.251 0.000 1.095 127 F HN 0.066 nan 8.300 nan 0.000 0.573 128 R N 3.813 123.864 120.500 -0.749 0.000 4.019 128 R HA 0.300 4.629 4.340 -0.018 0.000 0.140 128 R C -0.125 175.812 176.300 -0.605 0.000 1.486 128 R CA -0.124 55.706 56.100 -0.450 0.000 1.119 128 R CB 0.027 30.144 30.300 -0.306 0.000 1.357 128 R HN 0.468 nan 8.270 nan 0.000 0.449 129 R N 2.485 122.611 120.500 -0.623 0.000 2.532 129 R HA 0.434 4.763 4.340 -0.018 0.000 0.295 129 R C -2.163 173.811 176.300 -0.544 0.000 0.968 129 R CA -1.701 54.142 56.100 -0.428 0.000 0.916 129 R CB 1.475 31.637 30.300 -0.231 0.000 1.124 129 R HN 0.172 nan 8.270 nan 0.000 0.463 130 P HA 0.189 nan 4.420 nan 0.000 0.274 130 P C -1.124 176.289 177.300 0.189 0.000 1.237 130 P CA -0.384 62.829 63.100 0.188 0.000 0.793 130 P CB 1.155 33.087 31.700 0.387 0.000 0.977 131 R N 0.481 121.204 120.500 0.370 0.000 2.548 131 R HA 0.571 4.901 4.340 -0.018 0.000 0.280 131 R C -0.606 175.908 176.300 0.357 0.000 1.061 131 R CA 0.112 56.392 56.100 0.300 0.000 0.915 131 R CB 1.095 31.494 30.300 0.165 0.000 1.210 131 R HN 0.880 nan 8.270 nan 0.000 0.442 132 G N 2.237 111.274 108.800 0.394 0.000 2.712 132 G HA2 -0.121 3.828 3.960 -0.018 0.000 0.683 132 G HA3 -0.121 3.828 3.960 -0.018 0.000 0.683 132 G C -1.610 173.374 174.900 0.141 0.000 1.320 132 G CA -0.540 44.640 45.100 0.134 0.000 0.847 132 G HN 0.551 nan 8.290 nan 0.000 0.553 133 L N -0.040 121.050 121.223 -0.223 0.000 2.295 133 L HA 0.696 5.025 4.340 -0.018 0.000 0.285 133 L C -0.517 176.198 176.870 -0.258 0.000 1.035 133 L CA -0.774 54.019 54.840 -0.079 0.000 0.806 133 L CB 0.825 42.764 42.059 -0.201 0.000 1.214 133 L HN 0.436 nan 8.230 nan 0.000 0.426 134 F N 5.513 125.484 119.950 0.035 0.000 2.325 134 F HA 0.446 4.961 4.527 -0.021 0.000 0.369 134 F C 0.250 176.044 175.800 -0.010 0.000 1.095 134 F CA -0.411 57.585 58.000 -0.006 0.000 1.082 134 F CB 0.791 39.797 39.000 0.011 0.000 1.289 134 F HN 0.182 nan 8.300 nan 0.000 0.462 135 I N 2.524 123.123 120.570 0.048 0.000 2.359 135 I HA 0.392 4.551 4.170 -0.018 0.000 0.294 135 I C 0.237 176.358 176.117 0.007 0.000 0.987 135 I CA -0.310 61.010 61.300 0.033 0.000 1.225 135 I CB 1.851 39.836 38.000 -0.025 0.000 1.366 135 I HN 0.419 nan 8.210 nan 0.000 0.466 136 T N 5.109 119.689 114.554 0.044 0.000 2.940 136 T HA 0.251 4.590 4.350 -0.018 0.000 0.288 136 T C 0.954 175.646 174.700 -0.014 0.000 1.033 136 T CA -0.373 61.741 62.100 0.024 0.000 1.033 136 T CB 1.917 70.843 68.868 0.097 0.000 1.079 136 T HN 0.499 nan 8.240 nan 0.000 0.496 137 I N 1.582 122.091 120.570 -0.101 0.000 2.423 137 I HA -0.157 4.002 4.170 -0.018 0.000 0.254 137 I C 1.756 177.819 176.117 -0.090 0.000 1.151 137 I CA 1.794 63.020 61.300 -0.124 0.000 1.421 137 I CB -0.180 37.719 38.000 -0.169 0.000 1.079 137 I HN 0.637 nan 8.210 nan 0.000 0.431 138 H N 0.152 119.281 119.070 0.099 0.000 2.556 138 H HA 0.096 4.641 4.556 -0.019 0.000 0.268 138 H C 0.613 176.003 175.328 0.104 0.000 0.996 138 H CA 0.784 56.888 56.048 0.094 0.000 1.157 138 H CB -0.297 29.522 29.762 0.094 0.000 1.355 138 H HN 0.472 nan 8.280 nan 0.000 0.597 139 D N 0.533 121.046 120.400 0.187 0.000 2.402 139 D HA 0.037 4.666 4.640 -0.018 0.000 0.216 139 D C 0.590 177.000 176.300 0.183 0.000 1.128 139 D CA -0.195 53.925 54.000 0.201 0.000 0.833 139 D CB 0.794 41.688 40.800 0.157 0.000 0.971 139 D HN 0.164 nan 8.370 nan 0.000 0.503 140 R N 0.129 120.702 120.500 0.122 0.000 2.537 140 R HA 0.163 4.492 4.340 -0.018 0.000 0.281 140 R C 1.296 177.586 176.300 -0.016 0.000 0.988 140 R CA 1.247 57.379 56.100 0.053 0.000 1.077 140 R CB 0.250 30.576 30.300 0.044 0.000 0.932 140 R HN 0.255 nan 8.270 nan 0.000 0.409 141 G N 2.278 111.018 108.800 -0.100 0.000 2.175 141 G HA2 -0.250 3.699 3.960 -0.018 0.000 0.244 141 G HA3 -0.250 3.699 3.960 -0.018 0.000 0.244 141 G C 0.348 174.931 174.900 -0.528 0.000 0.982 141 G CA 0.130 45.049 45.100 -0.301 0.000 0.641 141 G HN 0.774 nan 8.290 nan 0.000 0.527 142 H N -0.712 118.376 119.070 0.031 0.000 3.230 142 H HA 0.332 4.877 4.556 -0.018 0.000 0.259 142 H C 2.367 177.712 175.328 0.028 0.000 1.195 142 H CA 0.093 56.158 56.048 0.029 0.000 1.112 142 H CB 0.244 30.029 29.762 0.038 0.000 1.638 142 H HN 0.414 nan 8.280 nan 0.000 0.624 143 I N 0.998 121.627 120.570 0.098 0.000 2.208 143 I HA -0.261 3.898 4.170 -0.018 0.000 0.245 143 I C 2.713 178.849 176.117 0.031 0.000 1.097 143 I CA 1.359 62.706 61.300 0.078 0.000 1.363 143 I CB -0.191 37.853 38.000 0.074 0.000 1.051 143 I HN 0.160 nan 8.210 nan 0.000 0.413 144 A N 0.157 122.971 122.820 -0.010 0.000 1.917 144 A HA -0.143 4.166 4.320 -0.018 0.000 0.219 144 A C 1.692 179.272 177.584 -0.006 0.000 1.182 144 A CA 1.738 53.745 52.037 -0.050 0.000 0.633 144 A CB -1.021 17.945 19.000 -0.057 0.000 0.819 144 A HN 0.399 nan 8.150 nan 0.000 0.448 148 Q N 0.614 120.480 119.800 0.110 0.000 2.079 148 Q HA -0.079 4.250 4.340 -0.018 0.000 0.200 148 Q C 1.896 177.985 176.000 0.147 0.000 0.974 148 Q CA 1.820 57.691 55.803 0.113 0.000 0.840 148 Q CB -0.033 28.745 28.738 0.067 0.000 0.898 148 Q HN 0.367 nan 8.270 nan 0.000 0.430 149 S N 0.023 115.817 115.700 0.156 0.000 2.465 149 S HA -0.125 4.334 4.470 -0.018 0.000 0.241 149 S C 0.122 174.834 174.600 0.187 0.000 1.000 149 S CA 0.326 58.614 58.200 0.148 0.000 0.964 149 S CB -0.175 63.117 63.200 0.153 0.000 0.763 149 S HN 0.411 nan 8.310 nan 0.000 0.512 150 W N 4.102 125.437 121.300 0.058 0.000 2.345 150 W HA 0.117 4.774 4.660 -0.004 0.000 0.308 150 W C -1.892 174.645 176.519 0.031 0.000 1.273 150 W CA -2.318 55.057 57.345 0.051 0.000 1.243 150 W CB 0.792 30.296 29.460 0.073 0.000 1.260 150 W HN 0.137 nan 8.180 nan 0.000 0.509 151 P HA -0.248 nan 4.420 nan 0.000 0.217 151 P C 0.282 177.466 177.300 -0.193 0.000 1.158 151 P CA 1.713 64.623 63.100 -0.317 0.000 0.887 151 P CB 0.182 31.624 31.700 -0.429 0.000 0.792 152 E N -0.005 120.034 120.200 -0.267 0.000 2.338 152 E HA 0.118 4.457 4.350 -0.018 0.000 0.272 152 E C 1.177 177.887 176.600 0.184 0.000 1.029 152 E CA 0.206 56.564 56.400 -0.070 0.000 0.872 152 E CB 0.931 30.537 29.700 -0.157 0.000 1.015 152 E HN 0.218 nan 8.360 nan 0.000 0.417 153 S N 1.244 117.017 115.700 0.123 0.000 2.523 153 S HA 0.069 4.528 4.470 -0.018 0.000 0.217 153 S C 0.569 175.300 174.600 0.218 0.000 0.996 153 S CA -0.443 57.889 58.200 0.219 0.000 0.921 153 S CB 0.570 63.851 63.200 0.135 0.000 0.829 153 S HN 0.191 nan 8.310 nan 0.000 0.495 154 V N 2.292 122.243 119.914 0.063 0.000 2.284 154 V HA 0.646 4.755 4.120 -0.018 0.000 0.274 154 V C -1.587 174.406 176.094 -0.167 0.000 1.023 154 V CA -0.951 61.349 62.300 0.001 0.000 0.808 154 V CB 0.528 32.363 31.823 0.020 0.000 1.035 154 V HN 0.350 nan 8.190 nan 0.000 0.445 155 I N 6.137 126.463 120.570 -0.406 0.000 2.474 155 I HA 0.546 4.705 4.170 -0.018 0.000 0.294 155 I C 0.780 176.699 176.117 -0.330 0.000 1.005 155 I CA 0.121 61.084 61.300 -0.561 0.000 1.113 155 I CB 2.205 39.444 38.000 -1.268 0.000 1.289 155 I HN 0.518 nan 8.210 nan 0.000 0.436 156 K N 3.787 124.074 120.400 -0.188 0.000 2.391 156 K HA 0.607 4.916 4.320 -0.018 0.000 0.197 156 K C -0.124 176.450 176.600 -0.044 0.000 1.087 156 K CA 0.063 56.305 56.287 -0.075 0.000 1.012 156 K CB 1.012 33.505 32.500 -0.013 0.000 0.925 156 K HN 0.624 nan 8.250 nan 0.000 0.547 157 A N 1.324 124.094 122.820 -0.083 0.000 2.520 157 A HA 0.694 5.003 4.320 -0.018 0.000 0.298 157 A C -1.366 176.117 177.584 -0.168 0.000 1.051 157 A CA -0.646 51.373 52.037 -0.031 0.000 0.690 157 A CB 1.265 20.362 19.000 0.162 0.000 1.281 157 A HN 0.076 nan 8.150 nan 0.000 0.402 158 I N 1.480 121.951 120.570 -0.165 0.000 2.582 158 I HA 0.473 4.632 4.170 -0.018 0.000 0.292 158 I C -1.106 174.862 176.117 -0.248 0.000 1.066 158 I CA -1.002 60.157 61.300 -0.236 0.000 1.053 158 I CB 2.415 40.298 38.000 -0.195 0.000 1.241 158 I HN 0.338 nan 8.210 nan 0.000 0.421 159 V N 6.429 126.161 119.914 -0.303 0.000 2.407 159 V HA 0.421 4.530 4.120 -0.018 0.000 0.291 159 V C -0.141 175.793 176.094 -0.268 0.000 1.018 159 V CA -0.610 61.510 62.300 -0.300 0.000 0.842 159 V CB 1.814 33.422 31.823 -0.359 0.000 0.996 159 V HN 0.488 nan 8.190 nan 0.000 0.426 160 V N 2.165 121.924 119.914 -0.258 0.000 2.881 160 V HA 0.981 5.090 4.120 -0.018 0.000 0.316 160 V C -0.209 175.826 176.094 -0.098 0.000 1.070 160 V CA -0.461 61.692 62.300 -0.246 0.000 0.976 160 V CB 1.907 33.525 31.823 -0.342 0.000 1.038 160 V HN 0.809 nan 8.190 nan 0.000 0.446 161 T N 0.292 114.683 114.554 -0.271 0.000 2.840 161 T HA 0.444 4.783 4.350 -0.018 0.000 0.317 161 T C -1.023 173.250 174.700 -0.710 0.000 1.401 161 T CA 0.267 62.041 62.100 -0.545 0.000 1.028 161 T CB 2.021 70.680 68.868 -0.349 0.000 1.317 161 T HN 1.085 nan 8.240 nan 0.000 0.495 162 D N 0.404 120.215 120.400 -0.981 0.000 2.469 162 D HA 0.254 4.883 4.640 -0.018 0.000 0.215 162 D C 1.339 177.435 176.300 -0.340 0.000 1.154 162 D CA 0.634 54.309 54.000 -0.541 0.000 0.832 162 D CB -0.232 40.321 40.800 -0.412 0.000 1.008 162 D HN 1.201 nan 8.370 nan 0.000 0.506 163 G N 1.474 110.060 108.800 -0.356 0.000 2.225 163 G HA2 -0.400 3.549 3.960 -0.018 0.000 0.267 163 G HA3 -0.400 3.549 3.960 -0.018 0.000 0.267 163 G C 0.653 175.469 174.900 -0.140 0.000 1.024 163 G CA 0.766 45.744 45.100 -0.203 0.000 0.784 163 G HN 0.516 nan 8.290 nan 0.000 0.507 164 E N -0.847 119.261 120.200 -0.154 0.000 2.250 164 E HA 0.092 4.431 4.350 -0.018 0.000 0.192 164 E C 1.567 178.137 176.600 -0.050 0.000 0.986 164 E CA 0.155 56.506 56.400 -0.082 0.000 0.849 164 E CB 0.110 29.773 29.700 -0.061 0.000 0.797 164 E HN 0.201 nan 8.360 nan 0.000 0.482 165 R N 1.544 122.016 120.500 -0.047 0.000 2.644 165 R HA 0.197 4.526 4.340 -0.018 0.000 0.271 165 R C -1.267 175.016 176.300 -0.029 0.000 1.687 165 R CA -0.481 55.608 56.100 -0.017 0.000 1.655 165 R CB 0.132 30.445 30.300 0.020 0.000 1.285 165 R HN 0.116 nan 8.270 nan 0.000 0.643 166 I N 5.641 126.184 120.570 -0.045 0.000 2.329 166 I HA 0.092 4.251 4.170 -0.018 0.000 0.295 166 I C 1.428 177.518 176.117 -0.044 0.000 1.109 166 I CA 0.157 61.425 61.300 -0.054 0.000 1.297 166 I CB -0.436 37.526 38.000 -0.064 0.000 1.433 166 I HN 0.562 nan 8.210 nan 0.000 0.509 167 L N 4.864 126.062 121.223 -0.041 0.000 7.212 167 L HA -0.287 4.042 4.340 -0.018 0.000 0.055 167 L C 1.357 178.214 176.870 -0.022 0.000 1.466 167 L CA 1.201 56.017 54.840 -0.040 0.000 1.613 167 L CB -1.281 40.739 42.059 -0.065 0.000 2.769 167 L HN 0.687 nan 8.230 nan 0.000 1.110 168 G N -0.410 108.377 108.800 -0.021 0.000 3.518 168 G HA2 0.475 4.424 3.960 -0.018 0.000 0.273 168 G HA3 0.475 4.424 3.960 -0.018 0.000 0.273 168 G C 0.739 175.631 174.900 -0.014 0.000 1.199 168 G CA -0.087 45.007 45.100 -0.010 0.000 0.899 168 G HN 0.335 nan 8.290 nan 0.000 0.533 169 L N -0.297 120.912 121.223 -0.022 0.000 2.640 169 L HA 0.347 4.676 4.340 -0.018 0.000 0.230 169 L C 1.607 178.464 176.870 -0.022 0.000 1.123 169 L CA 0.319 55.145 54.840 -0.024 0.000 0.900 169 L CB -0.151 41.889 42.059 -0.033 0.000 1.146 169 L HN 0.371 nan 8.230 nan 0.000 0.484 170 G N 0.743 109.531 108.800 -0.020 0.000 2.527 170 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.227 170 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.227 170 G C -0.701 174.181 174.900 -0.030 0.000 1.291 170 G CA -0.234 44.853 45.100 -0.021 0.000 0.904 170 G HN 0.194 nan 8.290 nan 0.000 0.577 171 D N 1.147 121.525 120.400 -0.036 0.000 2.365 171 D HA 0.405 5.034 4.640 -0.018 0.000 0.237 171 D C 1.367 177.640 176.300 -0.045 0.000 1.190 171 D CA -0.193 53.779 54.000 -0.047 0.000 0.867 171 D CB 0.412 41.179 40.800 -0.055 0.000 1.050 171 D HN 0.370 nan 8.370 nan 0.000 0.491 172 L N 3.300 124.507 121.223 -0.026 0.000 2.693 172 L HA 0.230 4.559 4.340 -0.018 0.000 0.235 172 L C 1.706 178.609 176.870 0.055 0.000 1.127 172 L CA 0.022 54.875 54.840 0.022 0.000 0.914 172 L CB -0.097 41.997 42.059 0.059 0.000 1.193 172 L HN 0.634 nan 8.230 nan 0.000 0.502 173 G N 0.463 109.270 108.800 0.012 0.000 2.634 173 G HA2 -0.453 3.496 3.960 -0.018 0.000 0.309 173 G HA3 -0.453 3.496 3.960 -0.018 0.000 0.309 173 G C 1.033 175.971 174.900 0.062 0.000 1.265 173 G CA 0.367 45.505 45.100 0.062 0.000 0.998 173 G HN 0.264 nan 8.290 nan 0.000 0.551 174 C N -0.033 119.321 119.300 0.090 0.000 2.419 174 C HA 0.076 4.525 4.460 -0.018 0.000 0.281 174 C C 2.485 177.526 174.990 0.086 0.000 1.336 174 C CA 1.609 60.623 59.018 -0.008 0.000 1.770 174 C CB -1.754 25.863 27.740 -0.206 0.000 1.929 174 C HN 0.490 nan 8.230 nan 0.000 0.509 175 Y N 0.499 120.789 120.300 -0.017 0.000 2.569 175 Y HA -0.013 4.526 4.550 -0.019 0.000 0.293 175 Y C 1.944 177.637 175.900 -0.345 0.000 1.144 175 Y CA -0.040 58.018 58.100 -0.071 0.000 1.321 175 Y CB -0.362 38.148 38.460 0.083 0.000 0.982 175 Y HN 0.515 nan 8.280 nan 0.000 0.558 179 I N 1.996 122.509 120.570 -0.096 0.000 2.133 179 I HA 0.011 4.170 4.170 -0.018 0.000 0.238 179 I C -0.246 175.856 176.117 -0.025 0.000 1.074 179 I CA 1.155 62.431 61.300 -0.041 0.000 1.342 179 I CB -1.821 36.128 38.000 -0.085 0.000 1.053 179 I HN 0.008 nan 8.210 nan 0.000 0.404 180 P HA -0.098 nan 4.420 nan 0.000 0.218 180 P C 2.221 179.472 177.300 -0.080 0.000 1.148 180 P CA 1.058 64.077 63.100 -0.136 0.000 0.822 180 P CB 0.060 31.640 31.700 -0.200 0.000 0.784 181 V N -0.177 119.731 119.914 -0.010 0.000 2.307 181 V HA -0.172 3.937 4.120 -0.018 0.000 0.245 181 V C 2.572 178.755 176.094 0.148 0.000 1.045 181 V CA 2.563 64.906 62.300 0.071 0.000 1.024 181 V CB -1.813 30.093 31.823 0.139 0.000 0.651 181 V HN 0.174 nan 8.190 nan 0.000 0.449 182 G N -0.313 108.609 108.800 0.204 0.000 2.404 182 G HA2 -0.193 3.756 3.960 -0.018 0.000 0.215 182 G HA3 -0.193 3.756 3.960 -0.018 0.000 0.215 182 G C 1.653 176.738 174.900 0.309 0.000 1.174 182 G CA 0.529 45.825 45.100 0.326 0.000 0.780 182 G HN 0.342 nan 8.290 nan 0.000 0.537 183 K N 0.401 120.936 120.400 0.224 0.000 2.020 183 K HA -0.001 4.308 4.320 -0.018 0.000 0.212 183 K C 2.511 179.238 176.600 0.212 0.000 1.050 183 K CA 0.773 57.149 56.287 0.148 0.000 0.929 183 K CB -0.821 31.578 32.500 -0.170 0.000 0.714 183 K HN 0.339 nan 8.250 nan 0.000 0.443 184 L N 0.595 121.818 121.223 0.001 0.000 2.191 184 L HA -0.146 4.183 4.340 -0.018 0.000 0.212 184 L C 2.494 179.480 176.870 0.193 0.000 1.103 184 L CA 0.841 55.639 54.840 -0.071 0.000 0.769 184 L CB -0.514 41.427 42.059 -0.197 0.000 0.908 184 L HN 0.132 nan 8.230 nan 0.000 0.438 185 A N 0.204 123.184 122.820 0.268 0.000 1.902 185 A HA -0.149 4.160 4.320 -0.018 0.000 0.217 185 A C 2.181 179.955 177.584 0.316 0.000 1.181 185 A CA 1.350 53.631 52.037 0.406 0.000 0.623 185 A CB -0.536 18.699 19.000 0.390 0.000 0.818 185 A HN 0.392 nan 8.150 nan 0.000 0.443 186 L N -2.409 118.955 121.223 0.234 0.000 2.313 186 L HA -0.097 4.233 4.340 -0.018 0.000 0.214 186 L C 2.402 179.374 176.870 0.170 0.000 1.119 186 L CA 0.625 55.533 54.840 0.114 0.000 0.809 186 L CB -0.547 41.482 42.059 -0.049 0.000 0.933 186 L HN 0.373 nan 8.230 nan 0.000 0.449 187 Y N 0.950 121.328 120.300 0.129 0.000 2.165 187 Y HA -0.279 4.260 4.550 -0.018 0.000 0.286 187 Y C 2.803 178.670 175.900 -0.055 0.000 1.155 187 Y CA 1.951 60.105 58.100 0.089 0.000 1.164 187 Y CB -0.639 37.874 38.460 0.089 0.000 0.978 187 Y HN 0.112 nan 8.280 nan 0.000 0.513 188 T N -0.777 113.794 114.554 0.029 0.000 2.781 188 T HA -0.034 4.305 4.350 -0.018 0.000 0.252 188 T C 2.188 176.778 174.700 -0.183 0.000 1.039 188 T CA 1.158 63.092 62.100 -0.277 0.000 1.147 188 T CB -0.698 67.641 68.868 -0.883 0.000 0.865 188 T HN 0.336 nan 8.240 nan 0.000 0.423 189 A N 0.331 123.119 122.820 -0.053 0.000 1.933 189 A HA -0.108 4.201 4.320 -0.018 0.000 0.218 189 A C 2.467 180.026 177.584 -0.042 0.000 1.175 189 A CA 1.674 53.723 52.037 0.021 0.000 0.628 189 A CB -1.008 18.044 19.000 0.087 0.000 0.814 189 A HN 0.654 nan 8.150 nan 0.000 0.444 190 C N -2.552 116.697 119.300 -0.085 0.000 2.820 190 C HA 0.365 4.814 4.460 -0.018 0.000 0.323 190 C C 2.716 177.616 174.990 -0.149 0.000 1.279 190 C CA -0.004 58.925 59.018 -0.149 0.000 1.790 190 C CB -0.581 27.006 27.740 -0.255 0.000 2.328 190 C HN 0.651 nan 8.230 nan 0.000 0.579 191 G N -0.312 108.407 108.800 -0.134 0.000 2.510 191 G HA2 0.396 4.345 3.960 -0.018 0.000 0.212 191 G HA3 0.396 4.345 3.960 -0.018 0.000 0.212 191 G C 1.249 176.096 174.900 -0.088 0.000 1.151 191 G CA 1.058 46.075 45.100 -0.138 0.000 0.817 191 G HN 0.959 nan 8.290 nan 0.000 0.534 192 G N -0.981 107.782 108.800 -0.063 0.000 2.134 192 G HA2 -0.180 3.769 3.960 -0.018 0.000 0.209 192 G HA3 -0.180 3.769 3.960 -0.018 0.000 0.209 192 G C 0.127 175.026 174.900 -0.001 0.000 0.993 192 G CA 0.012 45.102 45.100 -0.016 0.000 0.669 192 G HN 0.712 nan 8.290 nan 0.000 0.519 193 V N 1.318 121.211 119.914 -0.034 0.000 2.614 193 V HA 0.255 4.364 4.120 -0.018 0.000 0.291 193 V C 1.117 177.169 176.094 -0.070 0.000 1.049 193 V CA -0.243 62.057 62.300 0.000 0.000 1.038 193 V CB 1.284 33.166 31.823 0.097 0.000 0.980 193 V HN 0.329 nan 8.190 nan 0.000 0.481 194 K N 6.181 126.583 120.400 0.002 0.000 2.436 194 K HA 0.084 4.393 4.320 -0.018 0.000 0.282 194 K C -1.672 174.875 176.600 -0.088 0.000 1.044 194 K CA -1.006 55.276 56.287 -0.008 0.000 1.028 194 K CB 0.533 33.125 32.500 0.153 0.000 0.919 194 K HN 0.414 nan 8.250 nan 0.000 0.474 195 P HA -0.213 nan 4.420 nan 0.000 0.216 195 P C 0.956 178.317 177.300 0.101 0.000 1.153 195 P CA 1.238 64.276 63.100 -0.103 0.000 0.858 195 P CB 0.057 31.692 31.700 -0.108 0.000 0.789 196 H N -0.434 118.659 119.070 0.038 0.000 2.518 196 H HA -0.077 4.465 4.556 -0.023 0.000 0.292 196 H C 1.199 176.529 175.328 0.003 0.000 1.068 196 H CA 0.848 56.896 56.048 -0.000 0.000 1.275 196 H CB 0.232 29.931 29.762 -0.106 0.000 1.375 196 H HN 0.276 nan 8.280 nan 0.000 0.563 197 Q N -0.509 119.313 119.800 0.037 0.000 2.280 197 Q HA 0.114 4.443 4.340 -0.018 0.000 0.201 197 Q C -0.020 175.923 176.000 -0.094 0.000 0.890 197 Q CA -0.223 55.550 55.803 -0.049 0.000 0.947 197 Q CB 0.944 29.679 28.738 -0.005 0.000 1.081 197 Q HN 0.254 nan 8.270 nan 0.000 0.502 198 C N 1.147 120.406 119.300 -0.069 0.000 2.391 198 C HA 0.682 5.131 4.460 -0.018 0.000 0.339 198 C C -0.469 174.423 174.990 -0.163 0.000 1.205 198 C CA -0.967 57.968 59.018 -0.139 0.000 1.937 198 C CB 0.959 28.611 27.740 -0.147 0.000 2.341 198 C HN 0.376 nan 8.230 nan 0.000 0.516 199 L N 5.671 126.710 121.223 -0.307 0.000 2.441 199 L HA 0.633 4.962 4.340 -0.018 0.000 0.270 199 L C -2.686 173.934 176.870 -0.417 0.000 0.973 199 L CA -1.663 52.900 54.840 -0.461 0.000 0.842 199 L CB 1.834 43.443 42.059 -0.750 0.000 1.239 199 L HN 0.444 nan 8.230 nan 0.000 0.406 200 P HA 0.409 nan 4.420 nan 0.000 0.290 200 P C -1.149 175.930 177.300 -0.367 0.000 1.276 200 P CA -0.202 62.715 63.100 -0.304 0.000 0.808 200 P CB 2.252 33.835 31.700 -0.195 0.000 0.966 204 D N 2.432 122.779 120.400 -0.088 0.000 2.380 204 D HA 0.353 4.982 4.640 -0.018 0.000 0.230 204 D C 0.677 176.958 176.300 -0.031 0.000 1.154 204 D CA -0.086 53.889 54.000 -0.042 0.000 0.859 204 D CB 1.777 42.575 40.800 -0.004 0.000 1.045 204 D HN 0.309 nan 8.370 nan 0.000 0.495 205 V N 1.740 121.659 119.914 0.008 0.000 3.319 205 V HA 0.671 4.780 4.120 -0.018 0.000 0.317 205 V C 0.877 177.028 176.094 0.096 0.000 1.411 205 V CA 0.443 62.781 62.300 0.064 0.000 1.112 205 V CB -0.371 31.564 31.823 0.186 0.000 1.031 205 V HN 0.680 nan 8.190 nan 0.000 0.448 206 G N -0.234 108.546 108.800 -0.035 0.000 2.362 206 G HA2 0.280 4.229 3.960 -0.018 0.000 0.517 206 G HA3 0.280 4.229 3.960 -0.018 0.000 0.517 206 G C -0.448 174.425 174.900 -0.045 0.000 1.256 206 G CA 0.044 45.059 45.100 -0.141 0.000 1.027 206 G HN 1.202 nan 8.290 nan 0.000 0.491 207 T N -1.262 113.250 114.554 -0.070 0.000 2.942 207 T HA 0.573 4.912 4.350 -0.018 0.000 0.327 207 T C -0.976 173.665 174.700 -0.099 0.000 1.360 207 T CA 0.255 62.300 62.100 -0.092 0.000 1.055 207 T CB 1.743 70.507 68.868 -0.173 0.000 1.261 207 T HN 0.430 nan 8.240 nan 0.000 0.485 208 D N 2.029 122.378 120.400 -0.085 0.000 2.363 208 D HA 0.114 4.743 4.640 -0.018 0.000 0.214 208 D C 0.332 176.576 176.300 -0.095 0.000 1.093 208 D CA -0.057 53.899 54.000 -0.072 0.000 0.837 208 D CB 0.249 41.021 40.800 -0.048 0.000 0.948 208 D HN 0.436 nan 8.370 nan 0.000 0.507 209 N N 2.222 120.839 118.700 -0.137 0.000 2.421 209 N HA -0.050 4.679 4.740 -0.018 0.000 0.260 209 N C 1.051 176.457 175.510 -0.172 0.000 1.173 209 N CA 0.164 53.127 53.050 -0.146 0.000 0.960 209 N CB 0.718 39.102 38.487 -0.171 0.000 1.273 209 N HN -0.005 nan 8.380 nan 0.000 0.497 210 E N 1.944 122.074 120.200 -0.118 0.000 2.171 210 E HA -0.160 4.179 4.350 -0.018 0.000 0.197 210 E C 1.079 177.606 176.600 -0.122 0.000 0.997 210 E CA 1.443 57.779 56.400 -0.108 0.000 0.810 210 E CB -0.095 29.564 29.700 -0.068 0.000 0.738 210 E HN 0.621 nan 8.360 nan 0.000 0.467 211 T N 1.928 116.413 114.554 -0.115 0.000 2.708 211 T HA -0.088 4.251 4.350 -0.018 0.000 0.266 211 T C 2.162 176.770 174.700 -0.153 0.000 1.037 211 T CA 0.741 62.781 62.100 -0.101 0.000 1.146 211 T CB -0.228 68.598 68.868 -0.070 0.000 0.865 211 T HN 0.099 nan 8.240 nan 0.000 0.435 212 L N 0.493 121.562 121.223 -0.256 0.000 2.046 212 L HA -0.022 4.307 4.340 -0.018 0.000 0.208 212 L C 2.427 178.970 176.870 -0.546 0.000 1.077 212 L CA 1.076 55.640 54.840 -0.460 0.000 0.747 212 L CB -0.591 41.029 42.059 -0.732 0.000 0.896 212 L HN 0.269 nan 8.230 nan 0.000 0.432 213 L N -0.509 120.446 121.223 -0.447 0.000 2.265 213 L HA -0.217 4.112 4.340 -0.018 0.000 0.215 213 L C 2.300 179.070 176.870 -0.168 0.000 1.117 213 L CA 1.256 55.903 54.840 -0.321 0.000 0.782 213 L CB -0.370 41.561 42.059 -0.214 0.000 0.914 213 L HN 0.241 nan 8.230 nan 0.000 0.441 214 K N -0.860 119.459 120.400 -0.135 0.000 2.334 214 K HA -0.008 4.301 4.320 -0.018 0.000 0.195 214 K C 0.368 176.947 176.600 -0.036 0.000 1.045 214 K CA -0.168 56.080 56.287 -0.066 0.000 1.004 214 K CB 0.168 32.637 32.500 -0.051 0.000 0.837 214 K HN 0.047 nan 8.250 nan 0.000 0.510 215 D N 2.184 122.555 120.400 -0.048 0.000 2.412 215 D HA -0.022 4.607 4.640 -0.018 0.000 0.257 215 D C -1.447 174.892 176.300 0.065 0.000 1.217 215 D CA -1.811 52.203 54.000 0.023 0.000 0.897 215 D CB 1.177 42.002 40.800 0.041 0.000 1.132 215 D HN -0.017 nan 8.370 nan 0.000 0.493 216 P HA -0.124 nan 4.420 nan 0.000 0.222 216 P C 1.224 178.579 177.300 0.092 0.000 1.147 216 P CA 0.783 63.922 63.100 0.066 0.000 0.790 216 P CB 0.337 32.067 31.700 0.051 0.000 0.780 217 L N -2.728 118.581 121.223 0.144 0.000 2.567 217 L HA 0.131 4.460 4.340 -0.018 0.000 0.225 217 L C 1.233 178.255 176.870 0.253 0.000 1.119 217 L CA -0.522 54.425 54.840 0.179 0.000 0.871 217 L CB -0.664 41.525 42.059 0.217 0.000 1.036 217 L HN -0.081 nan 8.230 nan 0.000 0.459 218 Y N 2.238 122.569 120.300 0.051 0.000 2.811 218 Y HA -0.106 4.434 4.550 -0.017 0.000 0.334 218 Y C 1.335 177.201 175.900 -0.058 0.000 1.247 218 Y CA 0.277 58.297 58.100 -0.133 0.000 1.526 218 Y CB 0.541 38.832 38.460 -0.282 0.000 1.284 218 Y HN 0.116 nan 8.280 nan 0.000 0.586 219 I N 2.204 122.410 120.570 -0.606 0.000 4.018 219 I HA 0.479 4.638 4.170 -0.018 0.000 0.337 219 I C 0.893 176.604 176.117 -0.678 0.000 1.327 219 I CA 0.037 61.031 61.300 -0.510 0.000 1.100 219 I CB -0.091 37.673 38.000 -0.392 0.000 1.025 219 I HN 0.613 nan 8.210 nan 0.000 0.396 220 G N 1.699 109.668 108.800 -1.384 0.000 2.568 220 G HA2 0.586 4.535 3.960 -0.018 0.000 0.293 220 G HA3 0.586 4.535 3.960 -0.018 0.000 0.293 220 G C -0.448 174.385 174.900 -0.111 0.000 1.347 220 G CA -0.928 43.748 45.100 -0.706 0.000 1.039 220 G HN 0.134 nan 8.290 nan 0.000 0.523 221 L N 0.859 122.078 121.223 -0.007 0.000 2.513 221 L HA 0.157 4.486 4.340 -0.018 0.000 0.272 221 L C 0.970 177.817 176.870 -0.039 0.000 1.187 221 L CA -0.187 54.605 54.840 -0.080 0.000 0.895 221 L CB 0.561 42.410 42.059 -0.350 0.000 1.147 221 L HN 0.316 nan 8.230 nan 0.000 0.483 222 R N 4.942 125.445 120.500 0.004 0.000 4.496 222 R HA 0.148 4.477 4.340 -0.018 0.000 0.211 222 R C -0.480 175.835 176.300 0.025 0.000 1.738 222 R CA -0.014 56.087 56.100 0.002 0.000 1.528 222 R CB -0.834 29.494 30.300 0.046 0.000 1.414 222 R HN 0.696 nan 8.270 nan 0.000 0.812 223 H N -1.630 117.456 119.070 0.027 0.000 3.064 223 H HA 0.308 4.853 4.556 -0.018 0.000 0.352 223 H C -0.766 174.559 175.328 -0.005 0.000 1.260 223 H CA -1.092 54.965 56.048 0.016 0.000 1.160 223 H CB 1.167 30.964 29.762 0.059 0.000 1.879 223 H HN -0.193 nan 8.280 nan 0.000 0.544 224 K N 2.167 122.684 120.400 0.196 0.000 2.494 224 K HA 0.018 4.327 4.320 -0.018 0.000 0.273 224 K C 0.345 177.061 176.600 0.194 0.000 0.970 224 K CA -0.042 56.311 56.287 0.111 0.000 0.963 224 K CB 0.753 33.288 32.500 0.058 0.000 0.913 224 K HN 0.575 nan 8.250 nan 0.000 0.502 225 R N 1.400 121.954 120.500 0.090 0.000 2.570 225 R HA 0.090 4.419 4.340 -0.018 0.000 0.277 225 R C 0.416 176.771 176.300 0.090 0.000 1.039 225 R CA -0.278 55.878 56.100 0.092 0.000 1.065 225 R CB 0.207 30.518 30.300 0.017 0.000 0.964 225 R HN 0.355 nan 8.270 nan 0.000 0.428 226 I N 4.136 124.780 120.570 0.124 0.000 2.416 226 I HA 0.174 4.333 4.170 -0.018 0.000 0.288 226 I C 1.015 177.185 176.117 0.089 0.000 1.051 226 I CA 0.242 61.595 61.300 0.089 0.000 1.375 226 I CB 0.561 38.613 38.000 0.087 0.000 1.407 226 I HN 0.523 nan 8.210 nan 0.000 0.516 227 R N 3.082 123.605 120.500 0.039 0.000 3.055 227 R HA 0.747 5.076 4.340 -0.018 0.000 0.231 227 R C 0.340 176.673 176.300 0.055 0.000 1.443 227 R CA -0.245 55.851 56.100 -0.006 0.000 1.063 227 R CB 0.873 31.138 30.300 -0.058 0.000 1.514 227 R HN 0.810 nan 8.270 nan 0.000 0.510 228 G N 0.605 109.429 108.800 0.039 0.000 2.553 228 G HA2 -0.356 3.594 3.960 -0.018 0.000 0.242 228 G HA3 -0.356 3.594 3.960 -0.018 0.000 0.242 228 G C 0.583 175.552 174.900 0.115 0.000 1.277 228 G CA 0.618 45.756 45.100 0.064 0.000 0.910 228 G HN 0.520 nan 8.290 nan 0.000 0.576 229 Q N 0.013 119.866 119.800 0.090 0.000 2.124 229 Q HA 0.166 4.495 4.340 -0.018 0.000 0.202 229 Q C 3.018 179.084 176.000 0.110 0.000 0.977 229 Q CA 3.407 59.266 55.803 0.094 0.000 0.850 229 Q CB -0.847 27.930 28.738 0.064 0.000 0.901 229 Q HN 1.514 nan 8.270 nan 0.000 0.429 230 A N -0.589 122.295 122.820 0.106 0.000 1.883 230 A HA -0.234 4.075 4.320 -0.018 0.000 0.217 230 A C 2.035 179.696 177.584 0.128 0.000 1.186 230 A CA 1.660 53.756 52.037 0.098 0.000 0.624 230 A CB -1.235 17.815 19.000 0.084 0.000 0.822 230 A HN 0.619 nan 8.150 nan 0.000 0.444 231 Y N 1.106 121.434 120.300 0.046 0.000 2.097 231 Y HA -0.262 4.278 4.550 -0.017 0.000 0.282 231 Y C 2.129 178.083 175.900 0.091 0.000 1.152 231 Y CA 2.199 60.337 58.100 0.063 0.000 1.136 231 Y CB -0.227 38.273 38.460 0.066 0.000 0.975 231 Y HN 0.377 nan 8.280 nan 0.000 0.498 232 D N 0.211 120.779 120.400 0.279 0.000 2.116 232 D HA -0.219 4.410 4.640 -0.018 0.000 0.193 232 D C 1.716 178.086 176.300 0.116 0.000 0.998 232 D CA 1.831 55.949 54.000 0.197 0.000 0.836 232 D CB -0.392 40.511 40.800 0.172 0.000 0.951 232 D HN 0.516 nan 8.370 nan 0.000 0.449 233 D N 0.321 120.775 120.400 0.090 0.000 2.144 233 D HA -0.118 4.511 4.640 -0.018 0.000 0.199 233 D C 2.266 178.594 176.300 0.047 0.000 0.984 233 D CA 0.245 54.288 54.000 0.071 0.000 0.834 233 D CB -0.212 40.622 40.800 0.057 0.000 0.955 233 D HN 0.136 nan 8.370 nan 0.000 0.465 234 L N 1.062 122.286 121.223 0.001 0.000 2.017 234 L HA -0.148 4.181 4.340 -0.018 0.000 0.208 234 L C 2.157 179.024 176.870 -0.005 0.000 1.073 234 L CA 1.279 56.101 54.840 -0.030 0.000 0.745 234 L CB -0.578 41.416 42.059 -0.109 0.000 0.894 234 L HN -0.016 nan 8.230 nan 0.000 0.432 235 L N -0.558 120.644 121.223 -0.036 0.000 2.017 235 L HA -0.244 4.085 4.340 -0.018 0.000 0.208 235 L C 2.354 179.337 176.870 0.189 0.000 1.073 235 L CA 1.956 56.853 54.840 0.095 0.000 0.745 235 L CB -1.546 40.611 42.059 0.164 0.000 0.894 235 L HN 0.321 nan 8.230 nan 0.000 0.432 236 D N -0.362 120.166 120.400 0.214 0.000 2.092 236 D HA -0.224 4.405 4.640 -0.018 0.000 0.193 236 D C 2.177 178.516 176.300 0.064 0.000 0.994 236 D CA 1.273 55.392 54.000 0.198 0.000 0.828 236 D CB -0.010 40.911 40.800 0.201 0.000 0.963 236 D HN 0.314 nan 8.370 nan 0.000 0.450 237 E N -0.749 119.487 120.200 0.059 0.000 2.058 237 E HA -0.174 4.165 4.350 -0.018 0.000 0.194 237 E C 0.919 177.511 176.600 -0.013 0.000 0.997 237 E CA 0.218 56.629 56.400 0.018 0.000 0.801 237 E CB -0.126 29.588 29.700 0.024 0.000 0.746 237 E HN 0.183 nan 8.360 nan 0.000 0.450 241 A N 1.754 124.409 122.820 -0.275 0.000 1.858 241 A HA -0.078 4.231 4.320 -0.018 0.000 0.216 241 A C 2.274 179.611 177.584 -0.412 0.000 1.190 241 A CA 2.103 53.970 52.037 -0.283 0.000 0.617 241 A CB -0.845 18.014 19.000 -0.234 0.000 0.827 241 A HN 0.110 nan 8.150 nan 0.000 0.443 242 V N 0.592 120.169 119.914 -0.561 0.000 2.343 242 V HA -0.235 3.874 4.120 -0.018 0.000 0.247 242 V C 2.846 178.702 176.094 -0.396 0.000 1.051 242 V CA 2.463 64.421 62.300 -0.569 0.000 1.036 242 V CB -1.277 30.134 31.823 -0.687 0.000 0.654 242 V HN 0.794 nan 8.190 nan 0.000 0.451 243 T N -2.550 111.800 114.554 -0.340 0.000 2.951 243 T HA -0.106 4.233 4.350 -0.018 0.000 0.268 243 T C 2.018 176.645 174.700 -0.121 0.000 1.073 243 T CA 1.303 63.303 62.100 -0.167 0.000 1.134 243 T CB -0.211 68.607 68.868 -0.084 0.000 0.884 243 T HN 0.383 nan 8.240 nan 0.000 0.479 244 S N 1.301 116.900 115.700 -0.167 0.000 2.355 244 S HA -0.020 4.439 4.470 -0.018 0.000 0.222 244 S C 2.167 176.670 174.600 -0.161 0.000 1.031 244 S CA 1.152 59.277 58.200 -0.125 0.000 0.993 244 S CB -0.214 62.912 63.200 -0.123 0.000 0.859 244 S HN 0.503 nan 8.310 nan 0.000 0.453 245 R N 0.030 120.345 120.500 -0.309 0.000 2.057 245 R HA 0.014 4.343 4.340 -0.018 0.000 0.229 245 R C 1.654 177.804 176.300 -0.251 0.000 1.136 245 R CA 1.479 57.349 56.100 -0.382 0.000 0.952 245 R CB -0.291 29.581 30.300 -0.714 0.000 0.848 245 R HN 0.518 nan 8.270 nan 0.000 0.430 246 Y N -0.548 119.702 120.300 -0.084 0.000 2.500 246 Y HA 0.318 4.855 4.550 -0.021 0.000 0.270 246 Y C 1.040 176.910 175.900 -0.050 0.000 1.134 246 Y CA -0.311 57.747 58.100 -0.071 0.000 1.293 246 Y CB 0.829 39.224 38.460 -0.108 0.000 1.063 246 Y HN 0.411 nan 8.280 nan 0.000 0.534 250 C N 3.630 122.948 119.300 0.029 0.000 2.590 250 C HA 0.150 4.599 4.460 -0.018 0.000 0.411 250 C C 0.886 175.887 174.990 0.018 0.000 1.420 250 C CA -0.186 58.841 59.018 0.015 0.000 1.643 250 C CB -1.050 26.700 27.740 0.018 0.000 2.528 250 C HN 0.201 nan 8.230 nan 0.000 0.606 251 L N 7.498 128.743 121.223 0.037 0.000 2.331 251 L HA 0.525 4.854 4.340 -0.018 0.000 0.278 251 L C -0.538 176.357 176.870 0.041 0.000 1.106 251 L CA 0.093 54.988 54.840 0.092 0.000 0.824 251 L CB 0.844 43.002 42.059 0.164 0.000 1.142 251 L HN 0.629 nan 8.230 nan 0.000 0.443 252 I N 5.033 125.628 120.570 0.043 0.000 2.382 252 I HA 0.287 4.446 4.170 -0.018 0.000 0.286 252 I C 0.084 176.142 176.117 -0.097 0.000 1.002 252 I CA -0.067 61.190 61.300 -0.072 0.000 1.135 252 I CB 1.598 39.521 38.000 -0.128 0.000 1.288 252 I HN 0.551 nan 8.210 nan 0.000 0.448 253 Q N 6.198 125.858 119.800 -0.234 0.000 2.368 253 Q HA 0.440 4.769 4.340 -0.018 0.000 0.256 253 Q C -1.318 174.480 176.000 -0.336 0.000 0.980 253 Q CA -0.631 54.898 55.803 -0.457 0.000 0.887 253 Q CB 0.712 29.194 28.738 -0.426 0.000 1.221 253 Q HN 0.418 nan 8.270 nan 0.000 0.458 254 F N 2.597 122.351 119.950 -0.327 0.000 2.443 254 F HA 0.252 4.769 4.527 -0.017 0.000 0.353 254 F C 0.493 176.253 175.800 -0.066 0.000 1.101 254 F CA -0.012 57.890 58.000 -0.162 0.000 1.226 254 F CB 1.055 39.841 39.000 -0.357 0.000 1.140 254 F HN 0.552 nan 8.300 nan 0.000 0.557 255 E N 1.267 121.648 120.200 0.302 0.000 2.292 255 E HA 0.307 4.646 4.350 -0.018 0.000 0.272 255 E C -1.208 175.530 176.600 0.229 0.000 0.881 255 E CA -0.623 55.878 56.400 0.169 0.000 0.754 255 E CB 1.038 30.727 29.700 -0.018 0.000 1.201 255 E HN 0.464 nan 8.360 nan 0.000 0.425 256 D N 2.131 122.618 120.400 0.144 0.000 2.692 256 D HA -0.233 4.396 4.640 -0.018 0.000 0.233 256 D C -0.883 175.453 176.300 0.060 0.000 1.172 256 D CA 1.027 55.068 54.000 0.069 0.000 0.636 256 D CB -1.232 39.547 40.800 -0.034 0.000 1.028 256 D HN 0.199 nan 8.370 nan 0.000 0.419 257 F N 0.232 120.195 119.950 0.021 0.000 2.403 257 F HA 0.611 5.127 4.527 -0.019 0.000 0.326 257 F C 1.323 177.136 175.800 0.021 0.000 1.081 257 F CA -0.711 57.318 58.000 0.048 0.000 1.041 257 F CB 0.768 39.832 39.000 0.107 0.000 1.234 257 F HN 0.016 nan 8.300 nan 0.000 0.503 258 A N 2.020 124.961 122.820 0.201 0.000 2.406 258 A HA 0.109 4.418 4.320 -0.018 0.000 0.243 258 A C 1.311 178.973 177.584 0.131 0.000 1.082 258 A CA 0.141 52.246 52.037 0.112 0.000 0.786 258 A CB -0.182 18.850 19.000 0.054 0.000 1.029 258 A HN 0.959 nan 8.150 nan 0.000 0.495 259 N N 1.016 119.783 118.700 0.113 0.000 2.055 259 N HA -0.284 4.445 4.740 -0.018 0.000 0.200 259 N C 1.803 177.447 175.510 0.223 0.000 1.037 259 N CA 3.415 56.566 53.050 0.169 0.000 0.881 259 N CB -0.361 38.214 38.487 0.146 0.000 1.075 259 N HN 0.779 nan 8.380 nan 0.000 0.470 260 A N 0.380 123.283 122.820 0.139 0.000 1.849 260 A HA -0.246 4.063 4.320 -0.018 0.000 0.217 260 A C 2.122 179.775 177.584 0.116 0.000 1.202 260 A CA 2.017 54.121 52.037 0.111 0.000 0.629 260 A CB -1.156 17.866 19.000 0.038 0.000 0.834 260 A HN 0.543 nan 8.150 nan 0.000 0.447 261 N N 0.246 119.000 118.700 0.090 0.000 2.061 261 N HA -0.197 4.532 4.740 -0.018 0.000 0.193 261 N C 1.981 177.509 175.510 0.031 0.000 1.030 261 N CA 1.701 54.816 53.050 0.107 0.000 0.856 261 N CB -0.674 37.942 38.487 0.215 0.000 1.023 261 N HN 0.507 nan 8.380 nan 0.000 0.424 262 A N 0.951 123.789 122.820 0.030 0.000 1.869 262 A HA -0.180 4.129 4.320 -0.018 0.000 0.218 262 A C 2.174 179.610 177.584 -0.246 0.000 1.203 262 A CA 1.507 53.448 52.037 -0.160 0.000 0.638 262 A CB -1.193 17.722 19.000 -0.143 0.000 0.831 262 A HN 0.243 nan 8.150 nan 0.000 0.450 263 F N -0.754 119.137 119.950 -0.097 0.000 2.102 263 F HA -0.113 4.403 4.527 -0.018 0.000 0.298 263 F C 2.553 178.289 175.800 -0.107 0.000 1.105 263 F CA 1.876 59.817 58.000 -0.098 0.000 1.239 263 F CB -0.311 38.646 39.000 -0.072 0.000 0.991 263 F HN 0.161 nan 8.300 nan 0.000 0.474 264 R N 0.711 121.273 120.500 0.104 0.000 2.083 264 R HA -0.182 4.147 4.340 -0.018 0.000 0.237 264 R C 2.158 178.378 176.300 -0.133 0.000 1.137 264 R CA 1.547 57.657 56.100 0.017 0.000 0.951 264 R CB -0.544 29.767 30.300 0.020 0.000 0.851 264 R HN 0.319 nan 8.270 nan 0.000 0.434 265 L N 0.467 121.548 121.223 -0.237 0.000 2.046 265 L HA -0.199 4.130 4.340 -0.018 0.000 0.208 265 L C 2.498 179.048 176.870 -0.533 0.000 1.077 265 L CA 0.672 55.232 54.840 -0.467 0.000 0.747 265 L CB -0.503 41.217 42.059 -0.565 0.000 0.896 265 L HN 0.280 nan 8.230 nan 0.000 0.432 266 L N -0.497 120.463 121.223 -0.439 0.000 1.989 266 L HA -0.295 4.034 4.340 -0.018 0.000 0.211 266 L C 2.673 179.489 176.870 -0.090 0.000 1.071 266 L CA 1.930 56.599 54.840 -0.285 0.000 0.749 266 L CB -0.878 41.047 42.059 -0.223 0.000 0.890 266 L HN 0.288 nan 8.230 nan 0.000 0.431 267 H N -0.530 118.462 119.070 -0.130 0.000 2.421 267 H HA -0.196 4.349 4.556 -0.018 0.000 0.298 267 H C 2.171 177.428 175.328 -0.118 0.000 1.087 267 H CA 1.738 57.741 56.048 -0.076 0.000 1.330 267 H CB 0.318 30.055 29.762 -0.042 0.000 1.388 267 H HN 0.396 nan 8.280 nan 0.000 0.526 268 K N -0.228 119.965 120.400 -0.345 0.000 2.155 268 K HA -0.116 4.193 4.320 -0.018 0.000 0.203 268 K C 1.004 177.396 176.600 -0.346 0.000 1.052 268 K CA 1.261 57.256 56.287 -0.486 0.000 0.948 268 K CB 0.111 32.212 32.500 -0.665 0.000 0.728 268 K HN 0.391 nan 8.250 nan 0.000 0.448 269 Y N -1.113 119.177 120.300 -0.017 0.000 2.444 269 Y HA 0.196 4.736 4.550 -0.017 0.000 0.252 269 Y C 2.085 178.057 175.900 0.121 0.000 1.091 269 Y CA -0.618 57.560 58.100 0.130 0.000 1.276 269 Y CB 0.311 38.947 38.460 0.294 0.000 1.170 269 Y HN -0.066 nan 8.280 nan 0.000 0.517 270 R N 1.221 121.822 120.500 0.169 0.000 2.159 270 R HA -0.238 4.091 4.340 -0.018 0.000 0.249 270 R C 1.047 177.436 176.300 0.149 0.000 1.136 270 R CA 2.254 58.454 56.100 0.166 0.000 0.951 270 R CB -0.150 30.207 30.300 0.096 0.000 0.876 270 R HN 0.320 nan 8.270 nan 0.000 0.440 271 N N -0.375 118.309 118.700 -0.027 0.000 2.280 271 N HA -0.042 4.687 4.740 -0.018 0.000 0.192 271 N C 1.013 176.231 175.510 -0.488 0.000 1.109 271 N CA 0.326 53.195 53.050 -0.302 0.000 0.855 271 N CB 0.653 38.982 38.487 -0.263 0.000 0.974 271 N HN 0.309 nan 8.380 nan 0.000 0.482 272 K N -0.419 119.901 120.400 -0.134 0.000 2.276 272 K HA 0.080 4.389 4.320 -0.018 0.000 0.198 272 K C -0.163 176.379 176.600 -0.097 0.000 1.052 272 K CA 0.529 56.684 56.287 -0.219 0.000 0.984 272 K CB 0.481 32.742 32.500 -0.397 0.000 0.836 272 K HN -0.028 nan 8.250 nan 0.000 0.490 273 Y N -1.378 119.138 120.300 0.359 0.000 2.693 273 Y HA 0.315 4.855 4.550 -0.017 0.000 0.331 273 Y C -0.684 175.345 175.900 0.215 0.000 1.092 273 Y CA -1.489 56.745 58.100 0.224 0.000 1.131 273 Y CB 1.273 39.793 38.460 0.100 0.000 1.318 273 Y HN -0.180 nan 8.280 nan 0.000 0.510 274 C N 2.107 121.554 119.300 0.245 0.000 2.158 274 C HA 0.658 5.107 4.460 -0.018 0.000 0.350 274 C C -0.028 175.116 174.990 0.256 0.000 1.064 274 C CA 0.261 59.371 59.018 0.154 0.000 1.507 274 C CB -2.003 25.767 27.740 0.050 0.000 1.934 274 C HN 0.695 nan 8.230 nan 0.000 0.479 275 T N 4.482 119.248 114.554 0.353 0.000 2.821 275 T HA 0.802 5.141 4.350 -0.018 0.000 0.306 275 T C -1.216 173.790 174.700 0.509 0.000 1.313 275 T CA -0.341 61.998 62.100 0.398 0.000 1.012 275 T CB 1.352 70.480 68.868 0.433 0.000 1.298 275 T HN 1.023 nan 8.240 nan 0.000 0.502 276 F N 1.071 121.211 119.950 0.317 0.000 2.741 276 F HA 0.643 5.159 4.527 -0.018 0.000 0.311 276 F C -1.553 174.386 175.800 0.231 0.000 1.149 276 F CA -1.142 57.020 58.000 0.271 0.000 0.930 276 F CB 1.252 40.502 39.000 0.417 0.000 1.312 276 F HN 0.483 nan 8.300 nan 0.000 0.450 277 N N 2.246 121.051 118.700 0.175 0.000 2.444 277 N HA 0.146 4.875 4.740 -0.018 0.000 0.262 277 N C -0.003 175.577 175.510 0.116 0.000 0.974 277 N CA -0.081 52.961 53.050 -0.012 0.000 0.933 277 N CB 1.507 39.911 38.487 -0.139 0.000 1.137 277 N HN 0.954 nan 8.380 nan 0.000 0.498 278 D N 2.601 123.029 120.400 0.045 0.000 2.116 278 D HA -0.173 4.456 4.640 -0.018 0.000 0.193 278 D C 0.710 177.109 176.300 0.166 0.000 0.998 278 D CA 1.519 55.672 54.000 0.256 0.000 0.836 278 D CB 0.301 41.163 40.800 0.104 0.000 0.951 278 D HN 0.583 nan 8.370 nan 0.000 0.449 279 D N -0.509 119.934 120.400 0.073 0.000 2.178 279 D HA -0.113 4.516 4.640 -0.018 0.000 0.201 279 D C 2.205 178.493 176.300 -0.020 0.000 0.980 279 D CA 0.666 54.690 54.000 0.040 0.000 0.842 279 D CB 0.234 41.046 40.800 0.021 0.000 0.948 279 D HN 0.397 nan 8.370 nan 0.000 0.472 280 I N 0.438 120.950 120.570 -0.097 0.000 2.499 280 I HA -0.166 3.993 4.170 -0.018 0.000 0.243 280 I C 2.392 178.407 176.117 -0.171 0.000 1.085 280 I CA 0.614 61.805 61.300 -0.182 0.000 1.422 280 I CB -0.039 37.747 38.000 -0.357 0.000 1.165 280 I HN -0.181 nan 8.210 nan 0.000 0.440 281 Q N 0.603 120.253 119.800 -0.251 0.000 2.204 281 Q HA 0.035 4.364 4.340 -0.018 0.000 0.198 281 Q C 2.279 177.966 176.000 -0.522 0.000 0.946 281 Q CA 1.186 56.617 55.803 -0.620 0.000 0.859 281 Q CB -0.262 27.772 28.738 -1.173 0.000 0.946 281 Q HN 0.556 nan 8.270 nan 0.000 0.474 282 G N 0.911 109.663 108.800 -0.079 0.000 2.433 282 G HA2 -0.262 3.687 3.960 -0.018 0.000 0.216 282 G HA3 -0.262 3.687 3.960 -0.018 0.000 0.216 282 G C 1.423 176.423 174.900 0.166 0.000 1.186 282 G CA 1.483 46.710 45.100 0.213 0.000 0.779 282 G HN 0.272 nan 8.290 nan 0.000 0.543 283 T N 1.921 116.549 114.554 0.125 0.000 2.684 283 T HA -0.029 4.310 4.350 -0.018 0.000 0.267 283 T C 2.793 177.562 174.700 0.115 0.000 1.036 283 T CA 1.666 63.838 62.100 0.120 0.000 1.148 283 T CB -0.501 68.428 68.868 0.101 0.000 0.863 283 T HN 0.391 nan 8.240 nan 0.000 0.436 284 A N 1.361 124.220 122.820 0.066 0.000 1.873 284 A HA -0.158 4.152 4.320 -0.018 0.000 0.218 284 A C 2.604 180.269 177.584 0.135 0.000 1.193 284 A CA 2.285 54.375 52.037 0.088 0.000 0.629 284 A CB -1.320 17.687 19.000 0.012 0.000 0.826 284 A HN 0.441 nan 8.150 nan 0.000 0.447 285 S N -1.127 114.658 115.700 0.141 0.000 2.359 285 S HA -0.174 4.285 4.470 -0.018 0.000 0.223 285 S C 1.954 176.666 174.600 0.186 0.000 1.039 285 S CA 1.867 60.193 58.200 0.210 0.000 1.042 285 S CB -0.586 62.807 63.200 0.322 0.000 0.915 285 S HN 0.539 nan 8.310 nan 0.000 0.439 286 V N 1.392 121.407 119.914 0.167 0.000 2.548 286 V HA 0.035 4.144 4.120 -0.018 0.000 0.249 286 V C 2.457 178.691 176.094 0.233 0.000 1.055 286 V CA 1.800 64.187 62.300 0.146 0.000 1.065 286 V CB -0.866 30.968 31.823 0.018 0.000 0.681 286 V HN 0.573 nan 8.190 nan 0.000 0.462 287 A N -0.600 122.354 122.820 0.223 0.000 1.898 287 A HA -0.119 4.190 4.320 -0.018 0.000 0.216 287 A C 2.283 180.072 177.584 0.342 0.000 1.181 287 A CA 2.048 54.278 52.037 0.321 0.000 0.620 287 A CB -0.641 18.555 19.000 0.326 0.000 0.819 287 A HN 0.414 nan 8.150 nan 0.000 0.442 288 V N -0.273 119.785 119.914 0.240 0.000 2.548 288 V HA -0.149 3.961 4.120 -0.018 0.000 0.249 288 V C 2.963 179.145 176.094 0.147 0.000 1.055 288 V CA 1.532 63.940 62.300 0.180 0.000 1.065 288 V CB -0.936 30.978 31.823 0.151 0.000 0.681 288 V HN 0.602 nan 8.190 nan 0.000 0.462 289 A N 0.666 123.588 122.820 0.169 0.000 1.902 289 A HA -0.076 4.233 4.320 -0.018 0.000 0.217 289 A C 2.413 180.007 177.584 0.016 0.000 1.181 289 A CA 1.877 53.984 52.037 0.118 0.000 0.623 289 A CB -1.112 17.995 19.000 0.178 0.000 0.818 289 A HN 0.505 nan 8.150 nan 0.000 0.443 290 G N -0.130 108.697 108.800 0.045 0.000 2.418 290 G HA2 -0.152 3.797 3.960 -0.018 0.000 0.217 290 G HA3 -0.152 3.797 3.960 -0.018 0.000 0.217 290 G C 1.549 176.472 174.900 0.038 0.000 1.158 290 G CA 1.037 46.002 45.100 -0.224 0.000 0.771 290 G HN 0.433 nan 8.290 nan 0.000 0.545 291 L N -0.392 120.916 121.223 0.141 0.000 2.056 291 L HA -0.017 4.312 4.340 -0.018 0.000 0.207 291 L C 2.751 179.597 176.870 -0.040 0.000 1.078 291 L CA 0.151 54.986 54.840 -0.009 0.000 0.749 291 L CB -0.450 41.575 42.059 -0.057 0.000 0.901 291 L HN 0.109 nan 8.230 nan 0.000 0.433 292 L N 0.171 121.391 121.223 -0.005 0.000 2.042 292 L HA -0.188 4.141 4.340 -0.018 0.000 0.210 292 L C 2.749 179.606 176.870 -0.023 0.000 1.076 292 L CA 2.105 56.943 54.840 -0.003 0.000 0.749 292 L CB -1.238 40.831 42.059 0.016 0.000 0.893 292 L HN 0.192 nan 8.230 nan 0.000 0.432 293 A N -1.087 121.698 122.820 -0.058 0.000 1.898 293 A HA -0.071 4.238 4.320 -0.018 0.000 0.216 293 A C 2.464 180.018 177.584 -0.049 0.000 1.181 293 A CA 1.523 53.514 52.037 -0.076 0.000 0.620 293 A CB -0.880 18.023 19.000 -0.162 0.000 0.819 293 A HN 0.388 nan 8.150 nan 0.000 0.442 294 A N 0.033 122.824 122.820 -0.048 0.000 1.978 294 A HA -0.100 4.209 4.320 -0.018 0.000 0.220 294 A C 2.069 179.655 177.584 0.002 0.000 1.170 294 A CA 1.495 53.520 52.037 -0.021 0.000 0.636 294 A CB -0.711 18.269 19.000 -0.034 0.000 0.810 294 A HN 0.502 nan 8.150 nan 0.000 0.448 295 L N -1.269 119.955 121.223 0.001 0.000 2.189 295 L HA -0.221 4.108 4.340 -0.018 0.000 0.214 295 L C 2.572 179.472 176.870 0.050 0.000 1.097 295 L CA 1.459 56.333 54.840 0.056 0.000 0.764 295 L CB -0.474 41.620 42.059 0.058 0.000 0.900 295 L HN 0.383 nan 8.230 nan 0.000 0.436 296 R N -0.488 120.028 120.500 0.026 0.000 2.307 296 R HA 0.039 4.368 4.340 -0.018 0.000 0.199 296 R C 1.871 178.185 176.300 0.024 0.000 1.000 296 R CA 0.661 56.774 56.100 0.022 0.000 1.023 296 R CB 0.075 30.380 30.300 0.009 0.000 0.908 296 R HN 0.415 nan 8.270 nan 0.000 0.473 297 I N -0.947 119.642 120.570 0.031 0.000 3.039 297 I HA -0.092 4.067 4.170 -0.018 0.000 0.270 297 I C 1.929 178.072 176.117 0.044 0.000 1.150 297 I CA 0.822 62.143 61.300 0.035 0.000 1.448 297 I CB 0.090 38.113 38.000 0.038 0.000 1.197 297 I HN 0.118 nan 8.210 nan 0.000 0.450 298 T N -2.308 112.284 114.554 0.064 0.000 3.118 298 T HA 0.023 4.362 4.350 -0.018 0.000 0.260 298 T C 0.857 175.591 174.700 0.057 0.000 1.139 298 T CA -0.032 62.114 62.100 0.077 0.000 1.085 298 T CB -0.053 68.906 68.868 0.152 0.000 0.934 298 T HN 0.062 nan 8.240 nan 0.000 0.518 299 K N 1.915 122.346 120.400 0.053 0.000 3.077 299 K HA -0.155 4.154 4.320 -0.018 0.000 0.264 299 K C -0.364 176.257 176.600 0.035 0.000 1.008 299 K CA 1.094 57.404 56.287 0.038 0.000 0.740 299 K CB -2.254 30.261 32.500 0.025 0.000 1.273 299 K HN 0.890 nan 8.250 nan 0.000 0.477 300 N N -1.198 117.536 118.700 0.056 0.000 3.387 300 N HA 0.437 5.166 4.740 -0.018 0.000 0.322 300 N C -0.519 175.040 175.510 0.082 0.000 1.588 300 N CA -0.927 52.145 53.050 0.038 0.000 0.778 300 N CB 0.814 39.283 38.487 -0.030 0.000 1.883 300 N HN -0.018 nan 8.380 nan 0.000 0.628 301 R N -0.613 119.930 120.500 0.071 0.000 2.643 301 R HA 0.353 4.682 4.340 -0.018 0.000 0.272 301 R C 0.704 177.120 176.300 0.192 0.000 0.995 301 R CA -0.887 55.276 56.100 0.103 0.000 1.032 301 R CB 1.257 31.599 30.300 0.069 0.000 1.126 301 R HN 0.475 nan 8.270 nan 0.000 0.505 302 L N 1.575 122.907 121.223 0.183 0.000 2.127 302 L HA -0.159 4.170 4.340 -0.018 0.000 0.211 302 L C 1.627 178.637 176.870 0.234 0.000 1.089 302 L CA 1.958 56.930 54.840 0.221 0.000 0.757 302 L CB -0.314 41.809 42.059 0.106 0.000 0.899 302 L HN 0.602 nan 8.230 nan 0.000 0.434 303 S N -0.623 115.166 115.700 0.148 0.000 2.507 303 S HA -0.108 4.351 4.470 -0.018 0.000 0.235 303 S C 1.357 176.014 174.600 0.095 0.000 0.988 303 S CA 0.950 59.219 58.200 0.115 0.000 0.944 303 S CB -0.400 62.848 63.200 0.079 0.000 0.762 303 S HN 0.556 nan 8.310 nan 0.000 0.526 304 D N 0.227 120.668 120.400 0.069 0.000 2.333 304 D HA 0.055 4.684 4.640 -0.018 0.000 0.208 304 D C 0.398 176.634 176.300 -0.107 0.000 0.984 304 D CA 0.499 54.471 54.000 -0.046 0.000 0.873 304 D CB 0.095 40.815 40.800 -0.134 0.000 0.935 304 D HN 0.447 nan 8.370 nan 0.000 0.521 305 H N -0.311 118.789 119.070 0.050 0.000 2.534 305 H HA 0.330 4.875 4.556 -0.018 0.000 0.364 305 H C 0.046 175.427 175.328 0.088 0.000 1.328 305 H CA 0.314 56.393 56.048 0.051 0.000 1.415 305 H CB 0.802 30.576 29.762 0.020 0.000 1.573 305 H HN -0.309 nan 8.280 nan 0.000 0.601 306 T N 1.659 116.359 114.554 0.243 0.000 3.066 306 T HA 0.328 4.667 4.350 -0.018 0.000 0.318 306 T C -0.895 173.922 174.700 0.196 0.000 0.979 306 T CA -0.847 61.398 62.100 0.242 0.000 1.025 306 T CB 0.232 69.237 68.868 0.228 0.000 1.002 306 T HN 0.526 nan 8.240 nan 0.000 0.453 307 V N 2.215 122.244 119.914 0.191 0.000 2.509 307 V HA 0.837 4.946 4.120 -0.018 0.000 0.284 307 V C -0.401 175.767 176.094 0.122 0.000 1.047 307 V CA -0.976 61.347 62.300 0.038 0.000 0.952 307 V CB 1.287 33.068 31.823 -0.072 0.000 0.988 307 V HN 0.648 nan 8.190 nan 0.000 0.469 308 L N 5.307 126.501 121.223 -0.049 0.000 2.343 308 L HA 0.703 5.032 4.340 -0.018 0.000 0.278 308 L C -1.074 175.753 176.870 -0.071 0.000 0.996 308 L CA -0.392 54.482 54.840 0.058 0.000 0.831 308 L CB 1.134 43.199 42.059 0.010 0.000 1.232 308 L HN 0.611 nan 8.230 nan 0.000 0.413 309 F N 3.267 123.263 119.950 0.076 0.000 2.420 309 F HA 0.462 4.978 4.527 -0.018 0.000 0.342 309 F C 0.536 176.400 175.800 0.107 0.000 1.113 309 F CA -0.186 57.862 58.000 0.080 0.000 1.059 309 F CB 1.395 40.406 39.000 0.019 0.000 1.128 309 F HN 0.455 nan 8.300 nan 0.000 0.475 310 Q N 2.969 122.963 119.800 0.324 0.000 2.360 310 Q HA 0.549 4.878 4.340 -0.018 0.000 0.254 310 Q C -0.224 175.918 176.000 0.237 0.000 0.975 310 Q CA -0.246 55.718 55.803 0.268 0.000 0.912 310 Q CB 1.063 29.999 28.738 0.330 0.000 1.212 310 Q HN 0.986 nan 8.270 nan 0.000 0.452 311 G N 1.976 110.884 108.800 0.180 0.000 2.640 311 G HA2 0.147 4.096 3.960 -0.018 0.000 0.686 311 G HA3 0.147 4.096 3.960 -0.018 0.000 0.686 311 G C -0.760 174.199 174.900 0.098 0.000 1.229 311 G CA -0.361 44.818 45.100 0.132 0.000 0.796 311 G HN 0.764 nan 8.290 nan 0.000 0.654 312 A N 0.646 123.494 122.820 0.047 0.000 2.843 312 A HA 0.829 5.138 4.320 -0.018 0.000 0.248 312 A C 0.963 178.550 177.584 0.004 0.000 0.904 312 A CA 1.050 53.077 52.037 -0.016 0.000 1.091 312 A CB -0.028 18.965 19.000 -0.011 0.000 1.208 312 A HN 2.220 nan 8.150 nan 0.000 0.476 313 G N -0.788 108.038 108.800 0.043 0.000 2.890 313 G HA2 0.434 4.383 3.960 -0.018 0.000 0.189 313 G HA3 0.434 4.383 3.960 -0.018 0.000 0.189 313 G C 0.571 175.572 174.900 0.168 0.000 1.342 313 G CA 0.086 45.252 45.100 0.110 0.000 1.026 313 G HN 0.268 nan 8.290 nan 0.000 0.579 314 E N -0.337 119.970 120.200 0.179 0.000 2.068 314 E HA -0.307 4.032 4.350 -0.018 0.000 0.207 314 E C 2.753 179.356 176.600 0.005 0.000 1.032 314 E CA 1.682 58.106 56.400 0.039 0.000 0.839 314 E CB -0.262 29.399 29.700 -0.064 0.000 0.758 314 E HN 0.382 nan 8.360 nan 0.000 0.457 315 A N 1.323 124.159 122.820 0.027 0.000 1.855 315 A HA -0.059 4.250 4.320 -0.018 0.000 0.215 315 A C 2.424 180.015 177.584 0.011 0.000 1.191 315 A CA 1.763 53.825 52.037 0.040 0.000 0.613 315 A CB -0.881 18.171 19.000 0.086 0.000 0.829 315 A HN 0.310 nan 8.150 nan 0.000 0.442 316 A N -0.003 122.802 122.820 -0.025 0.000 1.859 316 A HA -0.194 4.116 4.320 -0.018 0.000 0.218 316 A C 2.198 179.475 177.584 -0.512 0.000 1.209 316 A CA 1.868 53.724 52.037 -0.303 0.000 0.639 316 A CB -0.988 17.870 19.000 -0.236 0.000 0.835 316 A HN 0.497 nan 8.150 nan 0.000 0.450 317 L N -0.767 120.309 121.223 -0.244 0.000 2.079 317 L HA -0.165 4.164 4.340 -0.018 0.000 0.210 317 L C 2.832 179.659 176.870 -0.071 0.000 1.081 317 L CA 1.143 55.891 54.840 -0.153 0.000 0.752 317 L CB -0.859 41.266 42.059 0.111 0.000 0.896 317 L HN 0.551 nan 8.230 nan 0.000 0.433 318 G N 0.333 109.122 108.800 -0.018 0.000 2.433 318 G HA2 -0.207 3.742 3.960 -0.018 0.000 0.216 318 G HA3 -0.207 3.742 3.960 -0.018 0.000 0.216 318 G C 1.565 176.452 174.900 -0.022 0.000 1.186 318 G CA 0.754 45.841 45.100 -0.021 0.000 0.779 318 G HN 0.278 nan 8.290 nan 0.000 0.543 319 I N 1.581 122.143 120.570 -0.014 0.000 2.163 319 I HA -0.216 3.944 4.170 -0.018 0.000 0.243 319 I C 3.345 179.502 176.117 0.066 0.000 1.085 319 I CA 1.063 62.422 61.300 0.098 0.000 1.347 319 I CB -0.363 37.818 38.000 0.301 0.000 1.044 319 I HN 0.247 nan 8.210 nan 0.000 0.408 320 A N 1.062 123.751 122.820 -0.217 0.000 1.892 320 A HA -0.306 4.003 4.320 -0.018 0.000 0.218 320 A C 2.223 179.822 177.584 0.024 0.000 1.188 320 A CA 2.381 54.254 52.037 -0.273 0.000 0.631 320 A CB -1.025 17.404 19.000 -0.952 0.000 0.822 320 A HN 0.549 nan 8.150 nan 0.000 0.447 321 N N -0.063 118.665 118.700 0.047 0.000 2.120 321 N HA -0.135 4.594 4.740 -0.018 0.000 0.188 321 N C 1.751 177.330 175.510 0.115 0.000 1.024 321 N CA 1.468 54.592 53.050 0.123 0.000 0.852 321 N CB -0.256 38.277 38.487 0.078 0.000 1.003 321 N HN 0.403 nan 8.380 nan 0.000 0.424 322 L N 1.381 122.663 121.223 0.099 0.000 2.056 322 L HA -0.052 4.277 4.340 -0.018 0.000 0.207 322 L C 2.294 179.242 176.870 0.131 0.000 1.078 322 L CA 0.899 55.809 54.840 0.115 0.000 0.749 322 L CB -0.720 41.408 42.059 0.116 0.000 0.901 322 L HN 0.196 nan 8.230 nan 0.000 0.433 323 I N -0.610 120.048 120.570 0.147 0.000 2.163 323 I HA -0.263 3.896 4.170 -0.018 0.000 0.243 323 I C 1.504 177.712 176.117 0.152 0.000 1.085 323 I CA 0.489 61.882 61.300 0.155 0.000 1.347 323 I CB -0.383 37.734 38.000 0.194 0.000 1.044 323 I HN -0.026 nan 8.210 nan 0.000 0.408 329 K N 1.770 122.205 120.400 0.058 0.000 2.283 329 K HA -0.056 4.253 4.320 -0.018 0.000 0.202 329 K C 1.275 177.904 176.600 0.047 0.000 1.048 329 K CA 1.186 57.504 56.287 0.051 0.000 0.948 329 K CB 0.277 32.809 32.500 0.054 0.000 0.742 329 K HN 0.166 nan 8.250 nan 0.000 0.458 330 E N -1.422 118.808 120.200 0.051 0.000 2.371 330 E HA -0.008 4.331 4.350 -0.018 0.000 0.194 330 E C 0.863 177.487 176.600 0.041 0.000 1.012 330 E CA 0.683 57.111 56.400 0.048 0.000 0.860 330 E CB 0.471 30.204 29.700 0.056 0.000 0.811 330 E HN 0.560 nan 8.360 nan 0.000 0.502 331 G N 0.629 109.454 108.800 0.041 0.000 2.318 331 G HA2 -0.191 3.758 3.960 -0.018 0.000 0.172 331 G HA3 -0.191 3.758 3.960 -0.018 0.000 0.172 331 G C 0.200 175.120 174.900 0.033 0.000 1.002 331 G CA -0.145 44.976 45.100 0.034 0.000 0.697 331 G HN 0.132 nan 8.290 nan 0.000 0.483 332 V N 2.428 122.366 119.914 0.041 0.000 2.881 332 V HA 0.589 4.698 4.120 -0.018 0.000 0.303 332 V C 1.341 177.457 176.094 0.037 0.000 1.070 332 V CA 0.445 62.769 62.300 0.040 0.000 1.074 332 V CB 1.633 33.486 31.823 0.051 0.000 1.012 332 V HN 0.957 nan 8.190 nan 0.000 0.482 333 S N 3.606 119.323 115.700 0.028 0.000 2.603 333 S HA 0.232 4.691 4.470 -0.018 0.000 0.268 333 S C 0.928 175.544 174.600 0.026 0.000 1.317 333 S CA -0.221 57.992 58.200 0.021 0.000 1.012 333 S CB 1.126 64.331 63.200 0.008 0.000 0.926 333 S HN 0.704 nan 8.310 nan 0.000 0.539 334 K N 1.513 121.927 120.400 0.024 0.000 2.044 334 K HA -0.250 4.060 4.320 -0.018 0.000 0.210 334 K C 2.097 178.704 176.600 0.011 0.000 1.049 334 K CA 2.347 58.652 56.287 0.030 0.000 0.927 334 K CB -0.583 31.931 32.500 0.024 0.000 0.713 334 K HN 0.904 nan 8.250 nan 0.000 0.443 335 E N 0.119 120.308 120.200 -0.018 0.000 2.072 335 E HA -0.229 4.110 4.350 -0.018 0.000 0.191 335 E C 2.061 178.635 176.600 -0.044 0.000 0.985 335 E CA 1.500 57.868 56.400 -0.054 0.000 0.801 335 E CB -0.292 29.368 29.700 -0.067 0.000 0.750 335 E HN 0.515 nan 8.360 nan 0.000 0.452 336 E N 0.222 120.412 120.200 -0.017 0.000 2.110 336 E HA -0.204 4.136 4.350 -0.018 0.000 0.193 336 E C 2.041 178.658 176.600 0.028 0.000 0.988 336 E CA 1.028 57.425 56.400 -0.005 0.000 0.804 336 E CB -0.210 29.496 29.700 0.010 0.000 0.745 336 E HN 0.437 nan 8.360 nan 0.000 0.458 337 A N 1.108 123.961 122.820 0.054 0.000 1.908 337 A HA -0.188 4.121 4.320 -0.018 0.000 0.218 337 A C 2.120 179.790 177.584 0.142 0.000 1.181 337 A CA 1.346 53.444 52.037 0.102 0.000 0.627 337 A CB -0.654 18.412 19.000 0.110 0.000 0.818 337 A HN 0.312 nan 8.150 nan 0.000 0.445 338 I N -0.561 120.078 120.570 0.115 0.000 2.361 338 I HA -0.251 3.908 4.170 -0.018 0.000 0.251 338 I C 2.217 178.438 176.117 0.174 0.000 1.133 338 I CA 1.308 62.705 61.300 0.162 0.000 1.413 338 I CB -0.259 37.725 38.000 -0.027 0.000 1.073 338 I HN 0.283 nan 8.210 nan 0.000 0.424 339 K N 0.652 121.055 120.400 0.004 0.000 2.362 339 K HA -0.054 4.255 4.320 -0.018 0.000 0.200 339 K C 1.794 178.435 176.600 0.068 0.000 1.046 339 K CA 0.657 56.837 56.287 -0.177 0.000 0.952 339 K CB 0.010 32.391 32.500 -0.198 0.000 0.753 339 K HN 0.324 nan 8.250 nan 0.000 0.466 340 R N 0.407 121.007 120.500 0.166 0.000 2.313 340 R HA 0.162 4.492 4.340 -0.018 0.000 0.199 340 R C 0.646 177.122 176.300 0.294 0.000 0.958 340 R CA 0.360 56.607 56.100 0.246 0.000 1.047 340 R CB 0.044 30.470 30.300 0.210 0.000 0.955 340 R HN 0.148 nan 8.270 nan 0.000 0.481 341 I N 0.478 121.192 120.570 0.240 0.000 2.354 341 I HA 0.255 4.414 4.170 -0.018 0.000 0.292 341 I C -0.568 175.498 176.117 -0.086 0.000 0.989 341 I CA -0.646 60.784 61.300 0.216 0.000 1.188 341 I CB 1.050 39.199 38.000 0.248 0.000 1.342 341 I HN -0.151 nan 8.210 nan 0.000 0.457 345 D N 2.109 122.552 120.400 0.071 0.000 2.650 345 D HA 0.421 5.050 4.640 -0.018 0.000 0.255 345 D C 1.454 177.787 176.300 0.055 0.000 1.135 345 D CA 0.100 54.136 54.000 0.060 0.000 1.099 345 D CB 1.016 41.843 40.800 0.044 0.000 1.273 345 D HN 0.542 nan 8.370 nan 0.000 0.628 346 S N -0.920 114.808 115.700 0.047 0.000 2.440 346 S HA -0.226 4.233 4.470 -0.018 0.000 0.240 346 S C 1.268 175.890 174.600 0.038 0.000 1.014 346 S CA 0.917 59.141 58.200 0.041 0.000 0.980 346 S CB -0.477 62.742 63.200 0.033 0.000 0.775 346 S HN 0.466 nan 8.310 nan 0.000 0.499 347 K N 1.075 121.498 120.400 0.037 0.000 2.379 347 K HA 0.333 4.642 4.320 -0.018 0.000 0.194 347 K C 1.119 177.743 176.600 0.041 0.000 1.031 347 K CA 0.573 56.881 56.287 0.035 0.000 1.037 347 K CB 0.426 32.945 32.500 0.031 0.000 0.824 347 K HN 0.587 nan 8.250 nan 0.000 0.516 348 G N 1.200 110.028 108.800 0.047 0.000 2.331 348 G HA2 -0.139 3.811 3.960 -0.018 0.000 0.479 348 G HA3 -0.139 3.811 3.960 -0.018 0.000 0.479 348 G C -1.432 173.503 174.900 0.059 0.000 1.262 348 G CA -0.845 44.286 45.100 0.051 0.000 1.029 348 G HN 0.059 nan 8.290 nan 0.000 0.487 349 L N 0.414 121.671 121.223 0.056 0.000 2.529 349 L HA 0.477 4.806 4.340 -0.018 0.000 0.287 349 L C 0.753 177.674 176.870 0.084 0.000 1.241 349 L CA 0.217 55.098 54.840 0.068 0.000 0.857 349 L CB 0.115 42.192 42.059 0.030 0.000 1.113 349 L HN 0.447 nan 8.230 nan 0.000 0.504 350 I N 6.133 126.762 120.570 0.097 0.000 2.291 350 I HA 0.261 4.420 4.170 -0.018 0.000 0.292 350 I C -0.302 175.869 176.117 0.091 0.000 1.064 350 I CA -0.489 60.856 61.300 0.076 0.000 1.269 350 I CB 0.674 38.706 38.000 0.053 0.000 1.418 350 I HN 0.518 nan 8.210 nan 0.000 0.485 351 V N 3.589 123.566 119.914 0.104 0.000 2.864 351 V HA 0.551 4.660 4.120 -0.018 0.000 0.314 351 V C 0.011 176.165 176.094 0.100 0.000 1.073 351 V CA -1.239 61.148 62.300 0.144 0.000 0.956 351 V CB 1.838 33.784 31.823 0.204 0.000 1.023 351 V HN 0.428 nan 8.190 nan 0.000 0.435 352 K N 1.555 122.018 120.400 0.105 0.000 2.524 352 K HA 0.251 4.560 4.320 -0.018 0.000 0.279 352 K C 1.284 177.917 176.600 0.056 0.000 0.993 352 K CA 1.485 57.810 56.287 0.064 0.000 1.030 352 K CB 0.250 32.786 32.500 0.060 0.000 0.891 352 K HN 1.846 nan 8.250 nan 0.000 0.488 353 G N 2.448 111.268 108.800 0.034 0.000 2.153 353 G HA2 -0.316 3.633 3.960 -0.018 0.000 0.252 353 G HA3 -0.316 3.633 3.960 -0.018 0.000 0.252 353 G C 0.453 175.373 174.900 0.033 0.000 0.994 353 G CA 0.807 45.924 45.100 0.028 0.000 0.698 353 G HN 0.635 nan 8.290 nan 0.000 0.521 357 S N -1.447 114.258 115.700 0.009 0.000 3.628 357 S HA -0.148 4.311 4.470 -0.018 0.000 0.373 357 S C -0.436 174.168 174.600 0.005 0.000 0.968 357 S CA 1.221 59.425 58.200 0.007 0.000 1.215 357 S CB -1.800 61.406 63.200 0.011 0.000 0.912 357 S HN 1.290 nan 8.310 nan 0.000 0.495 358 L N 0.705 121.928 121.223 0.001 0.000 2.333 358 L HA 0.717 5.046 4.340 -0.018 0.000 0.269 358 L C 0.706 177.565 176.870 -0.018 0.000 1.010 358 L CA 0.144 54.982 54.840 -0.003 0.000 0.818 358 L CB 1.909 43.970 42.059 0.003 0.000 1.306 358 L HN 0.265 nan 8.230 nan 0.000 0.430 359 T N 2.678 117.214 114.554 -0.029 0.000 2.945 359 T HA 0.343 4.682 4.350 -0.018 0.000 0.286 359 T C -1.919 172.746 174.700 -0.059 0.000 1.025 359 T CA -1.104 60.963 62.100 -0.055 0.000 1.039 359 T CB 1.894 70.710 68.868 -0.086 0.000 1.068 359 T HN 0.368 nan 8.240 nan 0.000 0.497 360 P HA -0.081 nan 4.420 nan 0.000 0.216 360 P C 1.051 178.311 177.300 -0.067 0.000 1.153 360 P CA 1.107 64.166 63.100 -0.069 0.000 0.858 360 P CB 0.259 31.908 31.700 -0.086 0.000 0.789 361 E N -0.624 119.500 120.200 -0.128 0.000 2.106 361 E HA -0.149 4.190 4.350 -0.018 0.000 0.192 361 E C 1.869 178.470 176.600 0.000 0.000 0.984 361 E CA 1.157 57.474 56.400 -0.138 0.000 0.806 361 E CB -0.338 29.167 29.700 -0.325 0.000 0.750 361 E HN 0.259 nan 8.360 nan 0.000 0.458 362 K N 0.274 120.672 120.400 -0.004 0.000 2.031 362 K HA -0.128 4.181 4.320 -0.018 0.000 0.205 362 K C 2.094 178.746 176.600 0.086 0.000 1.049 362 K CA 1.112 57.439 56.287 0.066 0.000 0.939 362 K CB -0.008 32.502 32.500 0.017 0.000 0.717 362 K HN -0.016 nan 8.250 nan 0.000 0.438 363 E N 0.560 120.777 120.200 0.027 0.000 2.333 363 E HA -0.239 4.100 4.350 -0.018 0.000 0.200 363 E C 1.789 178.370 176.600 -0.031 0.000 1.010 363 E CA 0.976 57.376 56.400 -0.000 0.000 0.841 363 E CB -0.067 29.620 29.700 -0.021 0.000 0.757 363 E HN 0.283 nan 8.360 nan 0.000 0.508 364 H N -1.157 117.824 119.070 -0.148 0.000 2.457 364 H HA -0.096 4.450 4.556 -0.018 0.000 0.294 364 H C 0.315 175.303 175.328 -0.567 0.000 1.064 364 H CA 1.122 56.958 56.048 -0.353 0.000 1.330 364 H CB 0.144 29.646 29.762 -0.433 0.000 1.395 364 H HN 0.263 nan 8.280 nan 0.000 0.541 365 F N -0.045 119.916 119.950 0.019 0.000 2.708 365 F HA 0.378 4.894 4.527 -0.018 0.000 0.300 365 F C 0.852 176.460 175.800 -0.320 0.000 1.118 365 F CA -0.132 57.790 58.000 -0.131 0.000 1.307 365 F CB 0.419 39.326 39.000 -0.156 0.000 0.986 365 F HN 0.048 nan 8.300 nan 0.000 0.522 366 A N 0.509 123.303 122.820 -0.042 0.000 2.350 366 A HA 0.384 4.693 4.320 -0.018 0.000 0.293 366 A C -0.354 177.265 177.584 0.058 0.000 1.231 366 A CA -0.010 52.007 52.037 -0.033 0.000 0.883 366 A CB -0.447 18.558 19.000 0.008 0.000 1.133 366 A HN 0.516 nan 8.150 nan 0.000 0.533 367 H N 1.074 120.066 119.070 -0.130 0.000 2.544 367 H HA 0.286 4.831 4.556 -0.018 0.000 0.342 367 H C -0.438 174.938 175.328 0.081 0.000 1.185 367 H CA -0.917 55.051 56.048 -0.132 0.000 1.264 367 H CB 1.307 30.790 29.762 -0.466 0.000 1.607 367 H HN 0.724 nan 8.280 nan 0.000 0.550 368 E N 1.916 122.251 120.200 0.226 0.000 2.265 368 E HA 0.040 4.379 4.350 -0.018 0.000 0.272 368 E C -0.692 176.117 176.600 0.347 0.000 1.067 368 E CA 0.338 56.861 56.400 0.206 0.000 0.900 368 E CB 0.244 30.011 29.700 0.110 0.000 1.017 368 E HN 0.365 nan 8.360 nan 0.000 0.431 369 H N 1.565 120.755 119.070 0.200 0.000 3.005 369 H HA 0.103 4.648 4.556 -0.018 0.000 0.311 369 H C -0.565 174.840 175.328 0.127 0.000 1.366 369 H CA -0.929 55.239 56.048 0.201 0.000 1.210 369 H CB 0.406 30.381 29.762 0.354 0.000 1.894 369 H HN 0.742 nan 8.280 nan 0.000 0.520 376 N N 2.211 120.927 118.700 0.026 0.000 2.497 376 N HA -0.022 4.707 4.740 -0.018 0.000 0.268 376 N C 0.816 176.340 175.510 0.023 0.000 1.171 376 N CA 0.133 53.198 53.050 0.025 0.000 0.948 376 N CB 1.232 39.730 38.487 0.018 0.000 1.069 376 N HN 0.251 nan 8.380 nan 0.000 0.460 377 L N 4.785 126.029 121.223 0.035 0.000 2.056 377 L HA -0.058 4.272 4.340 -0.018 0.000 0.207 377 L C 2.273 179.151 176.870 0.015 0.000 1.078 377 L CA 1.842 56.703 54.840 0.036 0.000 0.749 377 L CB -0.761 41.341 42.059 0.072 0.000 0.901 377 L HN 0.807 nan 8.230 nan 0.000 0.433 378 E N -0.642 119.568 120.200 0.017 0.000 2.085 378 E HA -0.258 4.081 4.350 -0.018 0.000 0.194 378 E C 1.686 178.287 176.600 0.002 0.000 0.994 378 E CA 1.864 58.269 56.400 0.009 0.000 0.801 378 E CB -0.166 29.539 29.700 0.009 0.000 0.743 378 E HN 0.552 nan 8.360 nan 0.000 0.453 379 D N 0.250 120.648 120.400 -0.003 0.000 2.144 379 D HA -0.112 4.517 4.640 -0.018 0.000 0.200 379 D C 2.120 178.398 176.300 -0.038 0.000 0.978 379 D CA 0.995 54.986 54.000 -0.015 0.000 0.833 379 D CB -0.096 40.700 40.800 -0.006 0.000 0.961 379 D HN 0.362 nan 8.370 nan 0.000 0.470 380 I N 0.796 121.342 120.570 -0.040 0.000 2.226 380 I HA -0.231 3.928 4.170 -0.018 0.000 0.245 380 I C 2.490 178.537 176.117 -0.118 0.000 1.100 380 I CA 0.624 61.870 61.300 -0.091 0.000 1.374 380 I CB -0.240 37.717 38.000 -0.072 0.000 1.057 380 I HN -0.125 nan 8.210 nan 0.000 0.413 381 V N 1.157 121.036 119.914 -0.058 0.000 2.287 381 V HA -0.310 3.799 4.120 -0.018 0.000 0.248 381 V C 2.382 178.472 176.094 -0.005 0.000 1.053 381 V CA 1.974 64.269 62.300 -0.009 0.000 1.027 381 V CB -0.742 31.098 31.823 0.030 0.000 0.646 381 V HN 0.423 nan 8.190 nan 0.000 0.447 382 K N -0.358 120.021 120.400 -0.036 0.000 2.148 382 K HA -0.179 4.130 4.320 -0.018 0.000 0.204 382 K C 1.988 178.425 176.600 -0.271 0.000 1.050 382 K CA 1.429 57.627 56.287 -0.149 0.000 0.942 382 K CB -0.238 32.223 32.500 -0.065 0.000 0.724 382 K HN 0.476 nan 8.250 nan 0.000 0.446 383 D N 1.058 121.341 120.400 -0.194 0.000 2.106 383 D HA -0.089 4.541 4.640 -0.018 0.000 0.203 383 D C 1.818 177.959 176.300 -0.265 0.000 0.977 383 D CA 0.909 54.802 54.000 -0.179 0.000 0.844 383 D CB 0.232 40.986 40.800 -0.077 0.000 1.002 383 D HN -0.041 nan 8.370 nan 0.000 0.461 384 I N 0.764 121.118 120.570 -0.360 0.000 2.439 384 I HA -0.111 4.048 4.170 -0.018 0.000 0.251 384 I C 0.692 176.612 176.117 -0.327 0.000 1.139 384 I CA 0.577 61.582 61.300 -0.491 0.000 1.438 384 I CB -0.851 36.725 38.000 -0.707 0.000 1.085 384 I HN 0.154 nan 8.210 nan 0.000 0.427 385 K N 0.996 121.204 120.400 -0.320 0.000 3.974 385 K HA -0.139 4.170 4.320 -0.018 0.000 0.280 385 K C -2.268 174.370 176.600 0.063 0.000 0.949 385 K CA -0.150 55.932 56.287 -0.343 0.000 0.817 385 K CB -1.306 30.790 32.500 -0.674 0.000 1.535 385 K HN 0.345 nan 8.250 nan 0.000 0.444 386 P HA 0.050 nan 4.420 nan 0.000 0.278 386 P C 0.684 178.065 177.300 0.136 0.000 1.258 386 P CA -0.205 62.962 63.100 0.112 0.000 0.811 386 P CB 1.180 32.904 31.700 0.041 0.000 1.063 387 T N -2.423 112.195 114.554 0.108 0.000 3.037 387 T HA 0.160 4.499 4.350 -0.018 0.000 0.252 387 T C 0.688 175.406 174.700 0.031 0.000 1.073 387 T CA 0.267 62.432 62.100 0.109 0.000 1.091 387 T CB -0.159 68.839 68.868 0.216 0.000 0.935 387 T HN 0.181 nan 8.240 nan 0.000 0.488 388 V N 1.759 121.649 119.914 -0.040 0.000 2.588 388 V HA 0.521 4.630 4.120 -0.018 0.000 0.304 388 V C -0.844 175.106 176.094 -0.239 0.000 1.042 388 V CA -1.033 61.142 62.300 -0.207 0.000 0.877 388 V CB 2.224 33.856 31.823 -0.319 0.000 0.996 388 V HN 0.396 nan 8.190 nan 0.000 0.425 389 L N 6.123 127.188 121.223 -0.263 0.000 2.316 389 L HA 0.621 4.950 4.340 -0.018 0.000 0.280 389 L C -1.077 175.726 176.870 -0.111 0.000 1.006 389 L CA -0.367 54.325 54.840 -0.246 0.000 0.836 389 L CB 1.210 43.040 42.059 -0.382 0.000 1.221 389 L HN 0.580 nan 8.230 nan 0.000 0.418 390 I N 4.111 124.598 120.570 -0.138 0.000 2.355 390 I HA 0.352 4.511 4.170 -0.018 0.000 0.288 390 I C 0.598 176.893 176.117 0.297 0.000 0.999 390 I CA -0.482 60.839 61.300 0.035 0.000 1.163 390 I CB 1.805 39.600 38.000 -0.342 0.000 1.316 390 I HN 0.574 nan 8.210 nan 0.000 0.454 391 G N 5.259 114.313 108.800 0.423 0.000 2.319 391 G HA2 0.528 4.477 3.960 -0.018 0.000 0.308 391 G HA3 0.528 4.477 3.960 -0.018 0.000 0.308 391 G C -0.118 174.876 174.900 0.158 0.000 1.117 391 G CA -0.297 44.956 45.100 0.255 0.000 0.903 391 G HN 0.552 nan 8.290 nan 0.000 0.436 392 V N -0.249 119.770 119.914 0.175 0.000 3.214 392 V HA 0.652 4.761 4.120 -0.018 0.000 0.433 392 V C 0.460 176.622 176.094 0.112 0.000 1.469 392 V CA -0.059 62.327 62.300 0.144 0.000 1.825 392 V CB 0.198 32.141 31.823 0.200 0.000 1.245 392 V HN 1.008 nan 8.190 nan 0.000 0.637 393 A N 0.621 123.489 122.820 0.080 0.000 2.628 393 A HA 0.841 5.150 4.320 -0.018 0.000 0.267 393 A C 1.546 179.154 177.584 0.040 0.000 1.159 393 A CA 0.515 52.594 52.037 0.069 0.000 0.972 393 A CB 0.426 19.478 19.000 0.085 0.000 1.211 393 A HN 2.200 nan 8.150 nan 0.000 0.576 394 A N -0.080 122.754 122.820 0.023 0.000 2.822 394 A HA -0.154 4.156 4.320 -0.018 0.000 0.287 394 A C 0.033 177.621 177.584 0.006 0.000 1.479 394 A CA 1.055 53.097 52.037 0.009 0.000 0.779 394 A CB -2.283 16.724 19.000 0.013 0.000 1.022 394 A HN 0.553 nan 8.150 nan 0.000 0.532 395 I N 0.761 121.330 120.570 -0.001 0.000 2.287 395 I HA 0.318 4.477 4.170 -0.018 0.000 0.290 395 I C 1.823 177.932 176.117 -0.013 0.000 1.069 395 I CA 0.607 61.911 61.300 0.005 0.000 1.237 395 I CB -0.419 37.598 38.000 0.029 0.000 1.418 395 I HN 0.523 nan 8.210 nan 0.000 0.481 396 G N 6.055 114.856 108.800 0.001 0.000 3.869 396 G HA2 -0.323 3.626 3.960 -0.018 0.000 0.260 396 G HA3 -0.323 3.626 3.960 -0.018 0.000 0.260 396 G C 0.969 175.867 174.900 -0.004 0.000 0.870 396 G CA 0.893 45.997 45.100 0.007 0.000 0.731 396 G HN 0.766 nan 8.290 nan 0.000 1.403 397 G N -0.323 108.487 108.800 0.016 0.000 3.949 397 G HA2 0.559 4.508 3.960 -0.018 0.000 0.295 397 G HA3 0.559 4.508 3.960 -0.018 0.000 0.295 397 G C 1.262 176.197 174.900 0.058 0.000 1.286 397 G CA 0.967 46.082 45.100 0.025 0.000 1.171 397 G HN 1.017 nan 8.290 nan 0.000 0.586 398 A N 0.871 123.714 122.820 0.039 0.000 1.940 398 A HA -0.104 4.205 4.320 -0.018 0.000 0.221 398 A C 0.908 178.722 177.584 0.384 0.000 1.190 398 A CA 0.791 52.923 52.037 0.159 0.000 0.647 398 A CB -0.424 18.660 19.000 0.141 0.000 0.821 398 A HN 0.317 nan 8.150 nan 0.000 0.457 399 F N 2.092 122.071 119.950 0.049 0.000 2.619 399 F HA 0.254 4.770 4.527 -0.018 0.000 0.350 399 F C 1.377 177.196 175.800 0.031 0.000 1.259 399 F CA -0.557 57.466 58.000 0.038 0.000 1.204 399 F CB -1.281 37.747 39.000 0.047 0.000 1.556 399 F HN 0.200 nan 8.300 nan 0.000 0.650 400 T N -1.733 112.934 114.554 0.189 0.000 2.766 400 T HA 0.051 4.390 4.350 -0.018 0.000 0.295 400 T C 1.366 176.076 174.700 0.016 0.000 1.024 400 T CA -0.469 61.681 62.100 0.083 0.000 1.018 400 T CB 1.128 70.014 68.868 0.030 0.000 1.002 400 T HN 0.608 nan 8.240 nan 0.000 0.532 401 Q N 0.310 120.023 119.800 -0.145 0.000 2.077 401 Q HA -0.289 4.040 4.340 -0.018 0.000 0.206 401 Q C 2.199 178.023 176.000 -0.293 0.000 0.989 401 Q CA 2.073 57.553 55.803 -0.539 0.000 0.853 401 Q CB -0.288 27.818 28.738 -1.053 0.000 0.907 401 Q HN 0.810 nan 8.270 nan 0.000 0.418 402 Q N 0.352 120.038 119.800 -0.190 0.000 2.002 402 Q HA -0.174 4.155 4.340 -0.018 0.000 0.204 402 Q C 2.123 178.078 176.000 -0.075 0.000 0.988 402 Q CA 1.842 57.576 55.803 -0.114 0.000 0.843 402 Q CB -0.312 28.382 28.738 -0.072 0.000 0.908 402 Q HN 0.410 nan 8.270 nan 0.000 0.420 403 I N 0.317 120.855 120.570 -0.054 0.000 2.118 403 I HA -0.275 3.884 4.170 -0.018 0.000 0.241 403 I C 2.212 178.263 176.117 -0.110 0.000 1.070 403 I CA 1.550 62.809 61.300 -0.068 0.000 1.327 403 I CB -1.227 36.732 38.000 -0.069 0.000 1.034 403 I HN 0.256 nan 8.210 nan 0.000 0.405 404 L N -0.086 121.097 121.223 -0.066 0.000 2.083 404 L HA -0.247 4.082 4.340 -0.018 0.000 0.209 404 L C 2.700 179.523 176.870 -0.079 0.000 1.083 404 L CA 1.313 56.120 54.840 -0.054 0.000 0.752 404 L CB -0.631 41.475 42.059 0.079 0.000 0.899 404 L HN 0.350 nan 8.230 nan 0.000 0.433 405 Q N -0.218 119.542 119.800 -0.066 0.000 2.084 405 Q HA -0.123 4.206 4.340 -0.018 0.000 0.202 405 Q C 0.410 176.332 176.000 -0.129 0.000 0.978 405 Q CA 0.713 56.474 55.803 -0.071 0.000 0.844 405 Q CB -0.147 28.549 28.738 -0.071 0.000 0.898 405 Q HN 0.503 nan 8.270 nan 0.000 0.426 409 A N 0.353 123.018 122.820 -0.258 0.000 1.855 409 A HA 0.306 4.615 4.320 -0.018 0.000 0.213 409 A C 1.448 179.032 177.584 -0.000 0.000 1.195 409 A CA 1.731 53.715 52.037 -0.090 0.000 0.610 409 A CB -0.836 18.176 19.000 0.020 0.000 0.837 409 A HN 1.089 nan 8.150 nan 0.000 0.444 410 F N -0.480 119.454 119.950 -0.026 0.000 2.692 410 F HA 0.412 4.928 4.527 -0.018 0.000 0.303 410 F C -0.163 175.623 175.800 -0.023 0.000 1.114 410 F CA -1.147 56.837 58.000 -0.026 0.000 1.361 410 F CB -0.470 38.509 39.000 -0.035 0.000 1.063 410 F HN -0.051 nan 8.300 nan 0.000 0.550 411 N N 1.043 119.702 118.700 -0.069 0.000 2.310 411 N HA 0.141 4.870 4.740 -0.018 0.000 0.292 411 N C 0.409 175.897 175.510 -0.037 0.000 1.049 411 N CA -0.473 52.552 53.050 -0.041 0.000 0.849 411 N CB 2.341 40.775 38.487 -0.089 0.000 1.532 411 N HN -0.095 nan 8.380 nan 0.000 0.479 412 K N 1.240 121.637 120.400 -0.006 0.000 2.032 412 K HA 0.026 4.336 4.320 -0.018 0.000 0.209 412 K C -0.024 176.575 176.600 -0.001 0.000 1.048 412 K CA 1.541 57.828 56.287 -0.001 0.000 0.927 412 K CB 0.313 32.817 32.500 0.008 0.000 0.712 412 K HN 0.415 nan 8.250 nan 0.000 0.441 413 R N 0.726 121.230 120.500 0.007 0.000 2.721 413 R HA 0.239 4.568 4.340 -0.018 0.000 0.272 413 R C -2.659 173.652 176.300 0.018 0.000 1.721 413 R CA -1.552 54.560 56.100 0.020 0.000 1.325 413 R CB 1.534 31.857 30.300 0.038 0.000 1.271 413 R HN 0.169 nan 8.270 nan 0.000 0.556 414 P HA 0.120 nan 4.420 nan 0.000 0.271 414 P C -0.200 177.093 177.300 -0.011 0.000 1.218 414 P CA 0.007 63.083 63.100 -0.040 0.000 0.780 414 P CB 1.201 32.833 31.700 -0.113 0.000 0.901 415 I N 3.479 124.015 120.570 -0.056 0.000 2.312 415 I HA 0.282 4.442 4.170 -0.018 0.000 0.290 415 I C 0.282 176.337 176.117 -0.103 0.000 1.008 415 I CA -0.687 60.555 61.300 -0.097 0.000 1.226 415 I CB 0.820 38.652 38.000 -0.280 0.000 1.371 415 I HN 0.083 nan 8.210 nan 0.000 0.468 416 I N 6.880 127.524 120.570 0.122 0.000 2.362 416 I HA 0.349 4.508 4.170 -0.018 0.000 0.289 416 I C -0.777 175.708 176.117 0.613 0.000 0.994 416 I CA -0.435 61.043 61.300 0.296 0.000 1.158 416 I CB 1.185 39.410 38.000 0.376 0.000 1.315 416 I HN 0.311 nan 8.210 nan 0.000 0.451 417 F N 4.683 124.757 119.950 0.208 0.000 2.430 417 F HA 0.486 5.002 4.527 -0.018 0.000 0.362 417 F C 0.600 176.497 175.800 0.162 0.000 1.103 417 F CA -1.605 56.447 58.000 0.088 0.000 1.045 417 F CB 1.688 40.715 39.000 0.045 0.000 1.276 417 F HN 0.507 nan 8.300 nan 0.000 0.444 418 A N 5.436 128.382 122.820 0.210 0.000 2.910 418 A HA 0.468 4.777 4.320 -0.018 0.000 0.316 418 A C 0.829 178.438 177.584 0.041 0.000 1.493 418 A CA -0.195 51.907 52.037 0.107 0.000 1.150 418 A CB -0.393 18.768 19.000 0.269 0.000 1.159 418 A HN 0.810 nan 8.150 nan 0.000 0.526 419 L N 0.659 121.914 121.223 0.052 0.000 2.492 419 L HA 0.031 4.360 4.340 -0.018 0.000 0.223 419 L C 0.967 177.855 176.870 0.031 0.000 1.132 419 L CA 0.150 55.011 54.840 0.035 0.000 0.850 419 L CB -0.299 41.809 42.059 0.083 0.000 0.966 419 L HN 0.496 nan 8.230 nan 0.000 0.454 420 S N 1.045 116.759 115.700 0.022 0.000 2.560 420 S HA 0.126 4.585 4.470 -0.018 0.000 0.284 420 S C 0.164 174.767 174.600 0.004 0.000 1.327 420 S CA -0.122 58.085 58.200 0.013 0.000 1.055 420 S CB 0.340 63.537 63.200 -0.004 0.000 0.868 420 S HN 0.281 nan 8.310 nan 0.000 0.506 421 N N 2.570 121.263 118.700 -0.012 0.000 2.312 421 N HA 0.532 5.261 4.740 -0.018 0.000 0.296 421 N C -2.650 172.835 175.510 -0.042 0.000 1.193 421 N CA -1.478 51.548 53.050 -0.041 0.000 0.773 421 N CB 1.723 40.167 38.487 -0.071 0.000 1.435 421 N HN 0.284 nan 8.380 nan 0.000 0.484 422 P HA 0.167 nan 4.420 nan 0.000 0.307 422 P C 0.516 177.783 177.300 -0.055 0.000 1.306 422 P CA 0.003 63.058 63.100 -0.074 0.000 0.742 422 P CB 0.387 32.041 31.700 -0.076 0.000 1.349 423 T N -0.262 114.241 114.554 -0.084 0.000 2.685 423 T HA -0.182 4.157 4.350 -0.018 0.000 0.268 423 T C 1.934 176.648 174.700 0.023 0.000 1.034 423 T CA 2.597 64.651 62.100 -0.077 0.000 1.149 423 T CB -1.242 67.534 68.868 -0.154 0.000 0.860 423 T HN 0.636 nan 8.240 nan 0.000 0.449 424 S N 0.927 116.633 115.700 0.011 0.000 2.419 424 S HA -0.091 4.369 4.470 -0.018 0.000 0.235 424 S C 1.750 176.370 174.600 0.033 0.000 1.019 424 S CA 0.994 59.212 58.200 0.030 0.000 0.982 424 S CB -0.230 62.980 63.200 0.016 0.000 0.789 424 S HN 0.236 nan 8.310 nan 0.000 0.490 425 K N 1.660 122.072 120.400 0.021 0.000 2.374 425 K HA 0.515 4.824 4.320 -0.018 0.000 0.196 425 K C 0.499 177.108 176.600 0.015 0.000 1.023 425 K CA 0.296 56.591 56.287 0.013 0.000 1.103 425 K CB -0.015 32.485 32.500 -0.000 0.000 0.848 425 K HN 0.502 nan 8.250 nan 0.000 0.528 426 A N 1.202 124.059 122.820 0.063 0.000 2.524 426 A HA 0.026 4.335 4.320 -0.018 0.000 0.250 426 A C 0.751 178.336 177.584 0.001 0.000 1.078 426 A CA -0.083 52.014 52.037 0.100 0.000 0.761 426 A CB 0.180 19.379 19.000 0.332 0.000 1.012 426 A HN 0.214 nan 8.150 nan 0.000 0.500 427 E N 0.480 120.578 120.200 -0.171 0.000 2.169 427 E HA -0.174 4.165 4.350 -0.018 0.000 0.202 427 E C 0.811 177.270 176.600 -0.235 0.000 1.016 427 E CA 1.928 58.040 56.400 -0.480 0.000 0.817 427 E CB -0.551 28.300 29.700 -1.416 0.000 0.736 427 E HN 1.049 nan 8.360 nan 0.000 0.462 428 C N -4.825 114.433 119.300 -0.070 0.000 3.292 428 C HA 0.587 5.037 4.460 -0.018 0.000 0.338 428 C C 0.037 174.901 174.990 -0.211 0.000 1.323 428 C CA -1.139 57.839 59.018 -0.066 0.000 1.232 428 C CB 1.268 28.997 27.740 -0.017 0.000 1.517 428 C HN 0.057 nan 8.230 nan 0.000 0.470 429 T N 0.974 115.264 114.554 -0.440 0.000 2.847 429 T HA 0.577 4.916 4.350 -0.018 0.000 0.279 429 T C 1.415 175.367 174.700 -1.247 0.000 0.984 429 T CA 0.319 61.848 62.100 -0.952 0.000 0.988 429 T CB 1.393 69.930 68.868 -0.553 0.000 1.040 429 T HN 1.369 nan 8.240 nan 0.000 0.528 430 A N 0.898 122.902 122.820 -1.359 0.000 1.877 430 A HA -0.087 4.222 4.320 -0.018 0.000 0.216 430 A C 2.182 179.313 177.584 -0.755 0.000 1.186 430 A CA 1.194 52.602 52.037 -1.048 0.000 0.620 430 A CB -0.529 18.329 19.000 -0.237 0.000 0.822 430 A HN 0.831 nan 8.150 nan 0.000 0.443 431 E N 0.011 119.945 120.200 -0.442 0.000 2.097 431 E HA -0.260 4.079 4.350 -0.018 0.000 0.196 431 E C 2.199 178.548 176.600 -0.418 0.000 1.000 431 E CA 1.713 57.947 56.400 -0.277 0.000 0.804 431 E CB -0.384 29.200 29.700 -0.192 0.000 0.740 431 E HN 0.800 nan 8.360 nan 0.000 0.454 432 Q N 0.231 119.714 119.800 -0.528 0.000 2.046 432 Q HA -0.093 4.236 4.340 -0.018 0.000 0.200 432 Q C 2.357 177.980 176.000 -0.629 0.000 0.975 432 Q CA 0.684 56.106 55.803 -0.634 0.000 0.836 432 Q CB -0.147 28.362 28.738 -0.382 0.000 0.896 432 Q HN 0.195 nan 8.270 nan 0.000 0.428 433 L N 0.196 121.010 121.223 -0.682 0.000 1.989 433 L HA -0.240 4.089 4.340 -0.018 0.000 0.211 433 L C 1.955 178.570 176.870 -0.425 0.000 1.071 433 L CA 2.023 56.489 54.840 -0.624 0.000 0.749 433 L CB -0.793 40.588 42.059 -1.130 0.000 0.890 433 L HN 0.387 nan 8.230 nan 0.000 0.431 434 Y N -0.007 120.102 120.300 -0.318 0.000 2.352 434 Y HA -0.262 4.277 4.550 -0.018 0.000 0.292 434 Y C 2.762 178.540 175.900 -0.204 0.000 1.136 434 Y CA 1.248 59.226 58.100 -0.203 0.000 1.227 434 Y CB -0.091 38.264 38.460 -0.176 0.000 0.991 434 Y HN 0.293 nan 8.280 nan 0.000 0.545 435 K N -0.121 120.158 120.400 -0.201 0.000 2.021 435 K HA -0.139 4.170 4.320 -0.018 0.000 0.205 435 K C 1.147 177.663 176.600 -0.140 0.000 1.047 435 K CA 1.234 57.364 56.287 -0.261 0.000 0.943 435 K CB -0.266 31.911 32.500 -0.539 0.000 0.725 435 K HN 0.165 nan 8.250 nan 0.000 0.439 436 Y N 0.865 121.129 120.300 -0.060 0.000 2.578 436 Y HA 0.014 4.553 4.550 -0.018 0.000 0.297 436 Y C 1.619 177.483 175.900 -0.060 0.000 1.176 436 Y CA 0.909 58.974 58.100 -0.059 0.000 1.315 436 Y CB -0.306 38.111 38.460 -0.071 0.000 1.031 436 Y HN 0.239 nan 8.280 nan 0.000 0.524 437 T N -3.755 110.835 114.554 0.060 0.000 3.182 437 T HA 0.193 4.532 4.350 -0.018 0.000 0.277 437 T C 0.286 175.005 174.700 0.031 0.000 1.013 437 T CA -0.187 61.928 62.100 0.025 0.000 0.900 437 T CB -0.412 68.461 68.868 0.008 0.000 1.098 437 T HN 0.299 nan 8.240 nan 0.000 0.543 438 E N 0.741 120.963 120.200 0.037 0.000 2.403 438 E HA -0.227 4.112 4.350 -0.018 0.000 0.241 438 E C 1.055 177.670 176.600 0.025 0.000 1.201 438 E CA 0.463 56.879 56.400 0.025 0.000 0.721 438 E CB -1.838 27.872 29.700 0.017 0.000 1.245 438 E HN 0.988 nan 8.360 nan 0.000 0.392 439 G N -0.215 108.617 108.800 0.053 0.000 2.168 439 G HA2 -0.410 3.539 3.960 -0.018 0.000 0.257 439 G HA3 -0.410 3.539 3.960 -0.018 0.000 0.257 439 G C 0.703 175.640 174.900 0.062 0.000 0.997 439 G CA 0.792 45.925 45.100 0.055 0.000 0.708 439 G HN 0.431 nan 8.290 nan 0.000 0.520 440 R N 0.022 120.564 120.500 0.070 0.000 2.308 440 R HA 0.247 4.576 4.340 -0.018 0.000 0.202 440 R C 1.689 178.041 176.300 0.087 0.000 0.898 440 R CA 0.367 56.501 56.100 0.056 0.000 1.046 440 R CB 0.457 30.771 30.300 0.023 0.000 1.026 440 R HN 0.357 nan 8.270 nan 0.000 0.512 441 G N 1.417 110.294 108.800 0.129 0.000 2.380 441 G HA2 0.268 4.217 3.960 -0.018 0.000 0.262 441 G HA3 0.268 4.217 3.960 -0.018 0.000 0.262 441 G C -0.124 174.926 174.900 0.250 0.000 1.243 441 G CA -0.444 44.736 45.100 0.134 0.000 0.865 441 G HN 0.101 nan 8.290 nan 0.000 0.513 442 I N 2.850 123.544 120.570 0.207 0.000 2.281 442 I HA 0.189 4.348 4.170 -0.018 0.000 0.293 442 I C -0.348 175.977 176.117 0.346 0.000 1.085 442 I CA -0.452 61.004 61.300 0.261 0.000 1.257 442 I CB 0.394 38.492 38.000 0.163 0.000 1.430 442 I HN 0.287 nan 8.210 nan 0.000 0.489 443 F N 6.248 126.308 119.950 0.183 0.000 2.403 443 F HA 0.806 5.322 4.527 -0.018 0.000 0.326 443 F C 0.089 175.990 175.800 0.169 0.000 1.081 443 F CA -0.691 57.372 58.000 0.104 0.000 1.041 443 F CB 1.438 40.292 39.000 -0.243 0.000 1.234 443 F HN 0.449 nan 8.300 nan 0.000 0.503 444 A N 2.283 124.584 122.820 -0.865 0.000 2.594 444 A HA 0.662 4.971 4.320 -0.018 0.000 0.296 444 A C -1.429 175.502 177.584 -1.088 0.000 1.061 444 A CA -0.109 51.470 52.037 -0.763 0.000 0.689 444 A CB 1.037 19.619 19.000 -0.696 0.000 1.280 444 A HN 1.233 nan 8.150 nan 0.000 0.406 445 S N -0.175 115.171 115.700 -0.591 0.000 2.579 445 S HA 0.690 5.149 4.470 -0.018 0.000 0.272 445 S C 0.807 175.341 174.600 -0.111 0.000 1.141 445 S CA -0.010 58.023 58.200 -0.278 0.000 0.843 445 S CB 1.228 64.470 63.200 0.069 0.000 1.122 445 S HN 2.001 nan 8.310 nan 0.000 0.468 446 G N 0.846 109.619 108.800 -0.046 0.000 2.403 446 G HA2 0.169 4.118 3.960 -0.018 0.000 0.216 446 G HA3 0.169 4.118 3.960 -0.018 0.000 0.216 446 G C 0.366 175.247 174.900 -0.032 0.000 1.154 446 G CA 0.413 45.494 45.100 -0.032 0.000 0.784 446 G HN 0.731 nan 8.290 nan 0.000 0.538 447 S N 1.426 117.090 115.700 -0.060 0.000 2.565 447 S HA 0.505 4.964 4.470 -0.018 0.000 0.290 447 S C -2.474 171.969 174.600 -0.263 0.000 1.150 447 S CA -1.010 57.093 58.200 -0.163 0.000 1.058 447 S CB 2.305 65.364 63.200 -0.235 0.000 1.032 447 S HN 0.095 nan 8.310 nan 0.000 0.510 448 P HA 0.250 nan 4.420 nan 0.000 0.271 448 P C -1.243 175.831 177.300 -0.376 0.000 1.216 448 P CA 0.042 63.043 63.100 -0.164 0.000 0.771 448 P CB 0.178 31.844 31.700 -0.057 0.000 0.864 449 F N 0.774 120.800 119.950 0.127 0.000 2.565 449 F HA 0.246 4.762 4.527 -0.018 0.000 0.313 449 F C 0.816 176.693 175.800 0.128 0.000 1.091 449 F CA -0.794 57.285 58.000 0.132 0.000 0.915 449 F CB 1.599 40.711 39.000 0.186 0.000 1.208 449 F HN 0.166 nan 8.300 nan 0.000 0.453 450 D N 2.580 123.157 120.400 0.295 0.000 2.361 450 D HA 0.166 4.795 4.640 -0.018 0.000 0.239 450 D C -2.269 174.128 176.300 0.162 0.000 1.200 450 D CA -0.800 53.312 54.000 0.187 0.000 0.915 450 D CB 0.332 41.206 40.800 0.125 0.000 1.170 450 D HN 0.115 nan 8.370 nan 0.000 0.444 451 P HA 0.051 nan 4.420 nan 0.000 0.269 451 P C -0.678 176.560 177.300 -0.104 0.000 1.215 451 P CA -0.113 62.914 63.100 -0.121 0.000 0.780 451 P CB 0.633 32.092 31.700 -0.403 0.000 0.898 452 V N 2.293 122.120 119.914 -0.145 0.000 2.540 452 V HA 0.290 4.399 4.120 -0.018 0.000 0.302 452 V C 0.056 176.032 176.094 -0.198 0.000 1.035 452 V CA -0.377 61.862 62.300 -0.102 0.000 0.873 452 V CB 1.938 33.784 31.823 0.038 0.000 0.992 452 V HN 0.434 nan 8.190 nan 0.000 0.428 453 T N 6.578 121.046 114.554 -0.144 0.000 2.811 453 T HA 0.486 4.825 4.350 -0.018 0.000 0.309 453 T C 0.226 174.858 174.700 -0.112 0.000 1.005 453 T CA -0.198 61.819 62.100 -0.137 0.000 0.955 453 T CB -0.032 68.778 68.868 -0.096 0.000 0.970 453 T HN 0.353 nan 8.240 nan 0.000 0.496 454 L N 5.306 126.447 121.223 -0.137 0.000 2.483 454 L HA 0.123 4.452 4.340 -0.018 0.000 0.277 454 L C -0.510 176.318 176.870 -0.070 0.000 1.248 454 L CA -1.515 53.261 54.840 -0.107 0.000 0.825 454 L CB 0.142 42.127 42.059 -0.124 0.000 1.096 454 L HN 0.360 nan 8.230 nan 0.000 0.512 455 P HA -0.148 nan 4.420 nan 0.000 0.221 455 P C 1.239 178.519 177.300 -0.033 0.000 1.145 455 P CA 1.274 64.352 63.100 -0.036 0.000 0.795 455 P CB 0.096 31.780 31.700 -0.026 0.000 0.775 456 S N -1.522 114.155 115.700 -0.039 0.000 2.561 456 S HA 0.197 4.656 4.470 -0.018 0.000 0.225 456 S C 1.743 176.323 174.600 -0.034 0.000 0.977 456 S CA 0.862 59.042 58.200 -0.033 0.000 0.926 456 S CB -1.120 62.059 63.200 -0.034 0.000 0.769 456 S HN 0.325 nan 8.310 nan 0.000 0.533 457 G N -0.006 108.769 108.800 -0.042 0.000 2.234 457 G HA2 -0.216 3.733 3.960 -0.018 0.000 0.235 457 G HA3 -0.216 3.733 3.960 -0.018 0.000 0.235 457 G C -0.021 174.849 174.900 -0.049 0.000 0.997 457 G CA -0.019 45.058 45.100 -0.039 0.000 0.623 457 G HN 0.515 nan 8.290 nan 0.000 0.514 458 Q N 1.421 121.185 119.800 -0.060 0.000 2.311 458 Q HA 0.400 4.729 4.340 -0.018 0.000 0.272 458 Q C -0.281 175.649 176.000 -0.118 0.000 1.012 458 Q CA 0.776 56.537 55.803 -0.071 0.000 0.891 458 Q CB 0.812 29.503 28.738 -0.077 0.000 1.201 458 Q HN 0.307 nan 8.270 nan 0.000 0.391 459 T N 4.333 118.817 114.554 -0.117 0.000 2.758 459 T HA 0.496 4.835 4.350 -0.018 0.000 0.285 459 T C 0.131 174.661 174.700 -0.283 0.000 0.981 459 T CA -0.495 61.464 62.100 -0.234 0.000 0.965 459 T CB 0.486 69.194 68.868 -0.265 0.000 0.927 459 T HN 0.313 nan 8.240 nan 0.000 0.448 460 L N 3.337 124.335 121.223 -0.374 0.000 2.322 460 L HA 0.494 4.823 4.340 -0.018 0.000 0.279 460 L C -0.871 175.832 176.870 -0.278 0.000 1.036 460 L CA -1.028 53.638 54.840 -0.290 0.000 0.807 460 L CB 1.023 42.745 42.059 -0.561 0.000 1.226 460 L HN 0.682 nan 8.230 nan 0.000 0.433 461 Y N 2.835 123.164 120.300 0.049 0.000 2.842 461 Y HA 0.246 4.785 4.550 -0.018 0.000 0.334 461 Y C -1.910 174.107 175.900 0.196 0.000 1.019 461 Y CA -2.557 55.616 58.100 0.120 0.000 1.258 461 Y CB 0.438 38.949 38.460 0.085 0.000 1.106 461 Y HN 0.359 nan 8.280 nan 0.000 0.545 462 P HA -0.049 nan 4.420 nan 0.000 0.260 462 P C 0.601 178.086 177.300 0.308 0.000 1.172 462 P CA 0.490 63.848 63.100 0.430 0.000 0.760 462 P CB 1.031 33.068 31.700 0.563 0.000 0.773 463 G N 2.984 111.924 108.800 0.234 0.000 2.572 463 G HA2 0.166 4.115 3.960 -0.018 0.000 0.261 463 G HA3 0.166 4.115 3.960 -0.018 0.000 0.261 463 G C -0.657 174.355 174.900 0.187 0.000 1.197 463 G CA -0.461 44.790 45.100 0.253 0.000 0.870 463 G HN 0.555 nan 8.290 nan 0.000 0.548 464 Q N 0.122 120.021 119.800 0.164 0.000 2.431 464 Q HA 0.398 4.727 4.340 -0.018 0.000 0.249 464 Q C 0.344 176.177 176.000 -0.279 0.000 1.025 464 Q CA -0.561 55.255 55.803 0.022 0.000 0.835 464 Q CB 0.982 29.786 28.738 0.110 0.000 1.207 464 Q HN 0.590 nan 8.270 nan 0.000 0.490 465 G N 4.032 112.620 108.800 -0.353 0.000 2.741 465 G HA2 0.066 4.015 3.960 -0.018 0.000 0.301 465 G HA3 0.066 4.015 3.960 -0.018 0.000 0.301 465 G C -0.366 174.387 174.900 -0.245 0.000 0.834 465 G CA -0.136 44.623 45.100 -0.569 0.000 1.683 465 G HN 0.494 nan 8.290 nan 0.000 0.506 466 N N 1.556 120.170 118.700 -0.144 0.000 2.284 466 N HA 0.108 4.837 4.740 -0.018 0.000 0.289 466 N C 0.826 176.404 175.510 0.113 0.000 1.179 466 N CA -0.800 52.279 53.050 0.048 0.000 0.774 466 N CB 1.424 39.986 38.487 0.125 0.000 1.548 466 N HN 0.112 nan 8.380 nan 0.000 0.473 467 N N 0.869 119.706 118.700 0.227 0.000 2.182 467 N HA -0.177 4.553 4.740 -0.018 0.000 0.192 467 N C 1.273 176.799 175.510 0.027 0.000 1.007 467 N CA 1.394 54.637 53.050 0.322 0.000 0.873 467 N CB -0.390 38.506 38.487 0.681 0.000 0.998 467 N HN 0.519 nan 8.380 nan 0.000 0.436 468 S N 0.396 116.047 115.700 -0.082 0.000 2.421 468 S HA -0.200 4.259 4.470 -0.018 0.000 0.239 468 S C 1.623 175.834 174.600 -0.649 0.000 1.054 468 S CA 1.186 59.022 58.200 -0.606 0.000 1.035 468 S CB -0.554 62.388 63.200 -0.431 0.000 0.840 468 S HN 0.484 nan 8.310 nan 0.000 0.475 469 Y N 0.371 120.474 120.300 -0.328 0.000 2.561 469 Y HA 0.068 4.607 4.550 -0.018 0.000 0.291 469 Y C 2.072 177.837 175.900 -0.224 0.000 1.141 469 Y CA 0.261 58.207 58.100 -0.257 0.000 1.303 469 Y CB 0.080 38.416 38.460 -0.208 0.000 1.015 469 Y HN 0.104 nan 8.280 nan 0.000 0.547 470 V N -1.328 118.526 119.914 -0.100 0.000 2.735 470 V HA -0.143 3.966 4.120 -0.018 0.000 0.234 470 V C 1.910 177.959 176.094 -0.075 0.000 1.121 470 V CA 0.947 63.232 62.300 -0.024 0.000 1.160 470 V CB -0.891 31.021 31.823 0.148 0.000 0.908 470 V HN 0.335 nan 8.190 nan 0.000 0.495 471 F N 1.582 121.577 119.950 0.075 0.000 2.202 471 F HA 0.017 4.533 4.527 -0.019 0.000 0.301 471 F C -0.287 175.394 175.800 -0.198 0.000 1.082 471 F CA 1.144 59.185 58.000 0.069 0.000 1.313 471 F CB -2.686 36.516 39.000 0.337 0.000 1.024 471 F HN 0.246 nan 8.300 nan 0.000 0.495 472 P HA -0.036 nan 4.420 nan 0.000 0.215 472 P C 2.077 179.197 177.300 -0.301 0.000 1.157 472 P CA 2.394 65.238 63.100 -0.426 0.000 0.863 472 P CB -0.414 31.017 31.700 -0.448 0.000 0.787 473 G N -0.693 107.966 108.800 -0.236 0.000 2.421 473 G HA2 -0.164 3.785 3.960 -0.018 0.000 0.217 473 G HA3 -0.164 3.785 3.960 -0.018 0.000 0.217 473 G C 1.582 176.389 174.900 -0.154 0.000 1.143 473 G CA 0.384 45.386 45.100 -0.163 0.000 0.784 473 G HN 0.145 nan 8.290 nan 0.000 0.541 474 V N 1.290 121.103 119.914 -0.168 0.000 2.427 474 V HA -0.070 4.039 4.120 -0.018 0.000 0.248 474 V C 3.248 179.257 176.094 -0.141 0.000 1.051 474 V CA 1.876 64.052 62.300 -0.207 0.000 1.048 474 V CB -0.503 31.129 31.823 -0.318 0.000 0.666 474 V HN 0.452 nan 8.190 nan 0.000 0.456 475 A N -0.511 122.235 122.820 -0.123 0.000 1.873 475 A HA -0.134 4.175 4.320 -0.018 0.000 0.215 475 A C 2.268 179.809 177.584 -0.071 0.000 1.186 475 A CA 1.639 53.626 52.037 -0.082 0.000 0.616 475 A CB -0.548 18.242 19.000 -0.349 0.000 0.823 475 A HN 0.439 nan 8.150 nan 0.000 0.442 476 L N -0.589 120.565 121.223 -0.115 0.000 2.042 476 L HA -0.168 4.161 4.340 -0.018 0.000 0.210 476 L C 2.540 179.378 176.870 -0.053 0.000 1.076 476 L CA 1.754 56.548 54.840 -0.078 0.000 0.749 476 L CB -0.794 41.209 42.059 -0.094 0.000 0.893 476 L HN 0.489 nan 8.230 nan 0.000 0.432 477 G N -0.934 107.825 108.800 -0.069 0.000 2.434 477 G HA2 -0.206 3.744 3.960 -0.018 0.000 0.214 477 G HA3 -0.206 3.744 3.960 -0.018 0.000 0.214 477 G C 1.544 176.415 174.900 -0.048 0.000 1.202 477 G CA 0.868 45.933 45.100 -0.058 0.000 0.788 477 G HN 0.262 nan 8.290 nan 0.000 0.539 478 V N 1.594 121.475 119.914 -0.056 0.000 2.231 478 V HA -0.247 3.862 4.120 -0.018 0.000 0.248 478 V C 2.845 178.934 176.094 -0.009 0.000 1.054 478 V CA 1.963 64.242 62.300 -0.035 0.000 1.015 478 V CB -0.580 31.247 31.823 0.006 0.000 0.638 478 V HN 0.410 nan 8.190 nan 0.000 0.444 479 I N 0.096 120.675 120.570 0.015 0.000 2.151 479 I HA -0.280 3.880 4.170 -0.018 0.000 0.243 479 I C 2.611 178.754 176.117 0.043 0.000 1.080 479 I CA 1.951 63.270 61.300 0.031 0.000 1.339 479 I CB -0.657 37.366 38.000 0.038 0.000 1.039 479 I HN 0.292 nan 8.210 nan 0.000 0.409 480 S N 0.567 116.295 115.700 0.046 0.000 2.359 480 S HA -0.225 4.234 4.470 -0.018 0.000 0.224 480 S C 2.057 176.776 174.600 0.197 0.000 1.035 480 S CA 1.851 60.129 58.200 0.131 0.000 1.018 480 S CB -0.474 62.786 63.200 0.100 0.000 0.876 480 S HN 0.745 nan 8.310 nan 0.000 0.448 481 C N 0.111 119.441 119.300 0.049 0.000 2.735 481 C HA 0.646 5.096 4.460 -0.018 0.000 0.271 481 C C 1.675 176.561 174.990 -0.174 0.000 1.281 481 C CA -0.163 58.788 59.018 -0.111 0.000 1.719 481 C CB -0.796 26.755 27.740 -0.315 0.000 2.024 481 C HN 0.662 nan 8.230 nan 0.000 0.566 482 G N 1.187 109.936 108.800 -0.084 0.000 2.212 482 G HA2 -0.182 3.767 3.960 -0.018 0.000 0.255 482 G HA3 -0.182 3.767 3.960 -0.018 0.000 0.255 482 G C -0.305 174.536 174.900 -0.100 0.000 1.062 482 G CA 0.224 45.283 45.100 -0.068 0.000 0.815 482 G HN 0.950 nan 8.290 nan 0.000 0.497 483 L N 0.243 121.399 121.223 -0.113 0.000 2.660 483 L HA 0.299 4.628 4.340 -0.018 0.000 0.272 483 L C 1.766 178.576 176.870 -0.101 0.000 1.194 483 L CA 0.924 55.699 54.840 -0.107 0.000 0.945 483 L CB 0.139 42.141 42.059 -0.094 0.000 1.212 483 L HN 0.311 nan 8.230 nan 0.000 0.490 484 K N 4.115 124.437 120.400 -0.131 0.000 2.057 484 K HA -0.015 4.294 4.320 -0.018 0.000 0.207 484 K C -0.044 176.187 176.600 -0.615 0.000 1.049 484 K CA 1.114 57.209 56.287 -0.320 0.000 0.931 484 K CB -0.089 32.255 32.500 -0.261 0.000 0.714 484 K HN 0.649 nan 8.250 nan 0.000 0.440 485 H N -0.972 118.131 119.070 0.055 0.000 2.930 485 H HA 0.343 4.888 4.556 -0.018 0.000 0.371 485 H C -0.738 174.633 175.328 0.071 0.000 1.169 485 H CA -0.764 55.334 56.048 0.083 0.000 1.157 485 H CB 1.707 31.512 29.762 0.072 0.000 1.789 485 H HN -0.092 nan 8.280 nan 0.000 0.547 486 I N 2.013 122.718 120.570 0.225 0.000 2.330 486 I HA 0.277 4.436 4.170 -0.018 0.000 0.286 486 I C 1.008 177.241 176.117 0.194 0.000 1.025 486 I CA -0.411 60.975 61.300 0.143 0.000 1.197 486 I CB 1.218 39.301 38.000 0.139 0.000 1.358 486 I HN 0.521 nan 8.210 nan 0.000 0.467 487 G N 3.485 112.361 108.800 0.128 0.000 2.504 487 G HA2 0.126 4.076 3.960 -0.018 0.000 0.288 487 G HA3 0.126 4.076 3.960 -0.018 0.000 0.288 487 G C 0.485 175.512 174.900 0.213 0.000 1.182 487 G CA -0.358 44.835 45.100 0.156 0.000 0.894 487 G HN 0.597 nan 8.290 nan 0.000 0.521 488 D N 0.178 120.720 120.400 0.237 0.000 2.221 488 D HA -0.153 4.476 4.640 -0.018 0.000 0.204 488 D C 2.170 178.611 176.300 0.236 0.000 0.982 488 D CA 1.461 55.642 54.000 0.302 0.000 0.857 488 D CB 0.034 40.946 40.800 0.186 0.000 0.934 488 D HN 0.649 nan 8.370 nan 0.000 0.475 489 D N 1.078 121.557 120.400 0.130 0.000 2.133 489 D HA -0.154 4.475 4.640 -0.018 0.000 0.195 489 D C 2.137 178.453 176.300 0.026 0.000 0.997 489 D CA 0.694 54.739 54.000 0.076 0.000 0.840 489 D CB -0.741 40.088 40.800 0.048 0.000 0.947 489 D HN 0.113 nan 8.370 nan 0.000 0.452 490 V N 0.185 120.067 119.914 -0.053 0.000 2.324 490 V HA -0.267 3.842 4.120 -0.018 0.000 0.250 490 V C 2.494 178.398 176.094 -0.316 0.000 1.060 490 V CA 1.860 64.012 62.300 -0.246 0.000 1.042 490 V CB -0.779 30.775 31.823 -0.449 0.000 0.650 490 V HN 0.091 nan 8.190 nan 0.000 0.450 491 F N -1.120 118.817 119.950 -0.021 0.000 2.259 491 F HA -0.059 4.456 4.527 -0.019 0.000 0.298 491 F C 2.027 177.837 175.800 0.017 0.000 1.088 491 F CA 1.198 59.189 58.000 -0.014 0.000 1.358 491 F CB -0.468 38.531 39.000 -0.001 0.000 1.040 491 F HN 0.116 nan 8.300 nan 0.000 0.505 492 L N -0.117 121.216 121.223 0.183 0.000 2.027 492 L HA -0.148 4.181 4.340 -0.018 0.000 0.206 492 L C 2.269 179.186 176.870 0.077 0.000 1.074 492 L CA 2.041 56.958 54.840 0.128 0.000 0.745 492 L CB -1.250 40.874 42.059 0.108 0.000 0.898 492 L HN 0.034 nan 8.230 nan 0.000 0.433 493 T N -0.911 113.666 114.554 0.038 0.000 2.720 493 T HA -0.180 4.159 4.350 -0.018 0.000 0.268 493 T C 1.703 176.406 174.700 0.004 0.000 1.037 493 T CA 1.975 64.081 62.100 0.011 0.000 1.144 493 T CB -0.476 68.382 68.868 -0.018 0.000 0.864 493 T HN 0.471 nan 8.240 nan 0.000 0.444 494 T N 1.958 116.503 114.554 -0.016 0.000 2.746 494 T HA -0.042 4.298 4.350 -0.018 0.000 0.267 494 T C 2.377 177.103 174.700 0.043 0.000 1.039 494 T CA 1.131 63.224 62.100 -0.012 0.000 1.142 494 T CB -0.534 68.304 68.868 -0.050 0.000 0.866 494 T HN 0.438 nan 8.240 nan 0.000 0.444 495 A N 1.757 124.625 122.820 0.080 0.000 1.940 495 A HA -0.165 4.144 4.320 -0.018 0.000 0.219 495 A C 2.200 179.824 177.584 0.067 0.000 1.176 495 A CA 1.631 53.726 52.037 0.097 0.000 0.631 495 A CB -0.478 18.595 19.000 0.121 0.000 0.814 495 A HN 0.625 nan 8.150 nan 0.000 0.446 496 E N -0.372 119.859 120.200 0.051 0.000 2.072 496 E HA -0.086 4.253 4.350 -0.018 0.000 0.190 496 E C 1.962 178.578 176.600 0.026 0.000 0.982 496 E CA 1.071 57.492 56.400 0.037 0.000 0.803 496 E CB -0.334 29.386 29.700 0.033 0.000 0.755 496 E HN 0.381 nan 8.360 nan 0.000 0.453 497 V N 1.973 121.901 119.914 0.023 0.000 2.287 497 V HA -0.283 3.826 4.120 -0.018 0.000 0.248 497 V C 2.308 178.416 176.094 0.023 0.000 1.053 497 V CA 1.639 63.949 62.300 0.016 0.000 1.027 497 V CB -0.434 31.392 31.823 0.005 0.000 0.646 497 V HN 0.265 nan 8.190 nan 0.000 0.447 498 I N 0.303 120.894 120.570 0.035 0.000 2.142 498 I HA -0.262 3.897 4.170 -0.018 0.000 0.240 498 I C 2.702 178.832 176.117 0.020 0.000 1.078 498 I CA 1.650 62.976 61.300 0.043 0.000 1.343 498 I CB -0.696 37.346 38.000 0.069 0.000 1.046 498 I HN 0.310 nan 8.210 nan 0.000 0.405 499 A N 0.010 122.838 122.820 0.013 0.000 1.940 499 A HA -0.281 4.028 4.320 -0.018 0.000 0.219 499 A C 2.179 179.757 177.584 -0.011 0.000 1.176 499 A CA 1.678 53.705 52.037 -0.016 0.000 0.631 499 A CB -0.660 18.334 19.000 -0.010 0.000 0.814 499 A HN 0.473 nan 8.150 nan 0.000 0.446 500 Q N -0.772 119.030 119.800 0.004 0.000 2.437 500 Q HA -0.075 4.254 4.340 -0.018 0.000 0.210 500 Q C 0.911 176.914 176.000 0.004 0.000 0.972 500 Q CA 0.937 56.743 55.803 0.004 0.000 0.903 500 Q CB 0.137 28.880 28.738 0.009 0.000 0.967 500 Q HN 0.512 nan 8.270 nan 0.000 0.486 501 E N -0.558 119.646 120.200 0.006 0.000 2.463 501 E HA 0.068 4.407 4.350 -0.018 0.000 0.193 501 E C -0.708 175.894 176.600 0.004 0.000 1.041 501 E CA 0.044 56.450 56.400 0.010 0.000 0.879 501 E CB 0.744 30.458 29.700 0.024 0.000 0.997 501 E HN 0.011 nan 8.360 nan 0.000 0.478 502 V N 2.526 122.433 119.914 -0.011 0.000 2.364 502 V HA 0.132 4.241 4.120 -0.018 0.000 0.272 502 V C 0.668 176.753 176.094 -0.015 0.000 1.036 502 V CA -0.598 61.689 62.300 -0.023 0.000 0.880 502 V CB 1.084 32.873 31.823 -0.057 0.000 0.991 502 V HN 0.122 nan 8.190 nan 0.000 0.460 503 S N 2.879 118.573 115.700 -0.010 0.000 2.632 503 S HA 0.261 4.720 4.470 -0.018 0.000 0.267 503 S C 1.037 175.633 174.600 -0.007 0.000 1.276 503 S CA -0.153 58.043 58.200 -0.007 0.000 0.998 503 S CB 1.507 64.703 63.200 -0.007 0.000 0.953 503 S HN 0.718 nan 8.310 nan 0.000 0.547 504 E N 0.752 120.950 120.200 -0.003 0.000 2.085 504 E HA -0.220 4.119 4.350 -0.018 0.000 0.194 504 E C 1.843 178.444 176.600 0.002 0.000 0.994 504 E CA 2.049 58.449 56.400 0.000 0.000 0.801 504 E CB -0.416 29.285 29.700 0.002 0.000 0.743 504 E HN 0.861 nan 8.360 nan 0.000 0.453 505 E N -0.154 120.045 120.200 -0.001 0.000 2.085 505 E HA -0.246 4.093 4.350 -0.018 0.000 0.194 505 E C 1.816 178.416 176.600 0.001 0.000 0.994 505 E CA 1.519 57.918 56.400 -0.001 0.000 0.801 505 E CB -0.208 29.486 29.700 -0.009 0.000 0.743 505 E HN 0.418 nan 8.360 nan 0.000 0.453 506 N N -0.171 118.526 118.700 -0.005 0.000 2.025 506 N HA -0.203 4.526 4.740 -0.018 0.000 0.194 506 N C 1.793 177.314 175.510 0.017 0.000 1.044 506 N CA 1.151 54.201 53.050 -0.001 0.000 0.851 506 N CB -0.144 38.338 38.487 -0.008 0.000 1.036 506 N HN 0.064 nan 8.380 nan 0.000 0.422 507 L N 1.272 122.500 121.223 0.008 0.000 2.043 507 L HA -0.207 4.122 4.340 -0.018 0.000 0.212 507 L C 2.340 179.227 176.870 0.029 0.000 1.075 507 L CA 1.608 56.456 54.840 0.014 0.000 0.752 507 L CB -0.828 41.234 42.059 0.005 0.000 0.891 507 L HN 0.181 nan 8.230 nan 0.000 0.432 508 Q N -0.452 119.363 119.800 0.025 0.000 2.291 508 Q HA -0.178 4.151 4.340 -0.018 0.000 0.206 508 Q C 1.831 177.857 176.000 0.044 0.000 0.976 508 Q CA 1.407 57.227 55.803 0.028 0.000 0.875 508 Q CB 0.020 28.770 28.738 0.021 0.000 0.927 508 Q HN 0.551 nan 8.270 nan 0.000 0.450 509 E N -2.247 117.995 120.200 0.071 0.000 2.472 509 E HA 0.187 4.526 4.350 -0.018 0.000 0.196 509 E C 0.480 177.159 176.600 0.132 0.000 1.033 509 E CA 0.359 56.842 56.400 0.139 0.000 0.886 509 E CB 0.573 30.405 29.700 0.221 0.000 0.944 509 E HN 0.418 nan 8.360 nan 0.000 0.492 510 G N 2.220 111.077 108.800 0.095 0.000 2.131 510 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.223 510 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.223 510 G C -0.025 174.967 174.900 0.152 0.000 0.990 510 G CA -0.393 44.778 45.100 0.119 0.000 0.671 510 G HN 0.094 nan 8.290 nan 0.000 0.521 511 R N -0.064 120.502 120.500 0.109 0.000 2.202 511 R HA 0.546 4.875 4.340 -0.018 0.000 0.334 511 R C 1.357 177.637 176.300 -0.033 0.000 1.036 511 R CA -0.552 55.595 56.100 0.077 0.000 0.878 511 R CB 0.610 30.953 30.300 0.071 0.000 1.067 511 R HN 0.245 nan 8.270 nan 0.000 0.457 512 L N 3.011 124.147 121.223 -0.145 0.000 2.592 512 L HA 0.184 4.513 4.340 -0.018 0.000 0.227 512 L C -0.333 176.094 176.870 -0.739 0.000 1.127 512 L CA 0.356 54.950 54.840 -0.409 0.000 0.884 512 L CB 0.111 41.868 42.059 -0.503 0.000 1.065 512 L HN 0.563 nan 8.230 nan 0.000 0.457 513 Y N -0.598 119.611 120.300 -0.151 0.000 2.512 513 Y HA 0.416 4.956 4.550 -0.018 0.000 0.348 513 Y C -2.188 173.614 175.900 -0.163 0.000 0.990 513 Y CA -2.783 55.137 58.100 -0.300 0.000 1.033 513 Y CB 1.299 39.363 38.460 -0.660 0.000 1.259 513 Y HN -0.212 nan 8.280 nan 0.000 0.461 514 P HA 0.070 nan 4.420 nan 0.000 0.269 514 P C -2.698 174.700 177.300 0.164 0.000 1.215 514 P CA -1.247 61.899 63.100 0.078 0.000 0.780 514 P CB 0.199 31.951 31.700 0.086 0.000 0.898 515 P HA -0.020 nan 4.420 nan 0.000 0.264 515 P C 1.248 178.624 177.300 0.127 0.000 1.183 515 P CA -0.061 63.097 63.100 0.097 0.000 0.763 515 P CB 0.134 31.842 31.700 0.014 0.000 0.807 516 L N 5.290 126.585 121.223 0.120 0.000 2.051 516 L HA -0.182 4.147 4.340 -0.018 0.000 0.214 516 L C 2.245 179.100 176.870 -0.025 0.000 1.076 516 L CA 1.751 56.606 54.840 0.024 0.000 0.758 516 L CB -1.178 40.881 42.059 -0.001 0.000 0.890 516 L HN 0.222 nan 8.230 nan 0.000 0.433 517 V N -0.654 119.254 119.914 -0.011 0.000 2.720 517 V HA -0.224 3.885 4.120 -0.018 0.000 0.256 517 V C 2.191 178.273 176.094 -0.021 0.000 1.082 517 V CA 1.977 64.263 62.300 -0.024 0.000 1.101 517 V CB -0.537 31.271 31.823 -0.023 0.000 0.693 517 V HN 0.806 nan 8.190 nan 0.000 0.479 518 T N -3.309 111.243 114.554 -0.002 0.000 3.122 518 T HA 0.054 4.393 4.350 -0.018 0.000 0.250 518 T C 1.612 176.311 174.700 -0.001 0.000 1.067 518 T CA 0.520 62.621 62.100 0.002 0.000 0.966 518 T CB -0.083 68.797 68.868 0.019 0.000 1.002 518 T HN 0.321 nan 8.240 nan 0.000 0.542 519 I N 2.037 122.588 120.570 -0.031 0.000 2.315 519 I HA -0.223 3.936 4.170 -0.018 0.000 0.251 519 I C 2.376 178.443 176.117 -0.083 0.000 1.125 519 I CA 1.719 62.969 61.300 -0.083 0.000 1.392 519 I CB -0.228 37.638 38.000 -0.223 0.000 1.065 519 I HN 0.356 nan 8.210 nan 0.000 0.424 520 Q N -0.680 119.078 119.800 -0.070 0.000 2.119 520 Q HA -0.213 4.116 4.340 -0.018 0.000 0.201 520 Q C 2.182 178.154 176.000 -0.047 0.000 0.972 520 Q CA 1.131 56.896 55.803 -0.064 0.000 0.847 520 Q CB -0.303 28.405 28.738 -0.050 0.000 0.903 520 Q HN 0.577 nan 8.270 nan 0.000 0.433 521 Q N 0.196 119.978 119.800 -0.030 0.000 2.119 521 Q HA -0.090 4.239 4.340 -0.018 0.000 0.201 521 Q C 2.246 178.239 176.000 -0.012 0.000 0.972 521 Q CA 0.937 56.729 55.803 -0.019 0.000 0.847 521 Q CB 0.045 28.777 28.738 -0.010 0.000 0.903 521 Q HN 0.253 nan 8.270 nan 0.000 0.433 522 V N 0.393 120.307 119.914 -0.001 0.000 2.307 522 V HA -0.228 3.881 4.120 -0.018 0.000 0.245 522 V C 2.343 178.430 176.094 -0.012 0.000 1.045 522 V CA 1.835 64.145 62.300 0.017 0.000 1.024 522 V CB -0.659 31.208 31.823 0.075 0.000 0.651 522 V HN 0.262 nan 8.190 nan 0.000 0.449 523 S N 0.137 115.811 115.700 -0.044 0.000 2.370 523 S HA -0.227 4.232 4.470 -0.018 0.000 0.226 523 S C 1.909 176.471 174.600 -0.063 0.000 1.033 523 S CA 1.984 60.138 58.200 -0.077 0.000 1.011 523 S CB -0.504 62.627 63.200 -0.116 0.000 0.852 523 S HN 0.462 nan 8.310 nan 0.000 0.457 524 L N 1.889 123.082 121.223 -0.050 0.000 2.012 524 L HA -0.118 4.211 4.340 -0.018 0.000 0.210 524 L C 1.953 178.806 176.870 -0.029 0.000 1.073 524 L CA 1.863 56.678 54.840 -0.041 0.000 0.748 524 L CB -0.518 41.520 42.059 -0.034 0.000 0.891 524 L HN 0.130 nan 8.230 nan 0.000 0.431 525 K N -0.471 119.916 120.400 -0.021 0.000 2.057 525 K HA -0.131 4.178 4.320 -0.018 0.000 0.207 525 K C 2.091 178.680 176.600 -0.018 0.000 1.049 525 K CA 1.870 58.149 56.287 -0.012 0.000 0.931 525 K CB -0.315 32.183 32.500 -0.004 0.000 0.714 525 K HN 0.399 nan 8.250 nan 0.000 0.440 526 I N 0.965 121.517 120.570 -0.030 0.000 2.226 526 I HA -0.274 3.885 4.170 -0.018 0.000 0.245 526 I C 2.547 178.629 176.117 -0.059 0.000 1.100 526 I CA 1.091 62.363 61.300 -0.047 0.000 1.374 526 I CB -0.446 37.516 38.000 -0.062 0.000 1.057 526 I HN 0.149 nan 8.210 nan 0.000 0.413 527 A N 0.574 123.360 122.820 -0.056 0.000 1.877 527 A HA -0.141 4.168 4.320 -0.018 0.000 0.216 527 A C 2.439 180.013 177.584 -0.016 0.000 1.186 527 A CA 1.692 53.700 52.037 -0.049 0.000 0.620 527 A CB -0.971 18.000 19.000 -0.048 0.000 0.822 527 A HN 0.227 nan 8.150 nan 0.000 0.443 528 V N 0.098 120.011 119.914 -0.001 0.000 2.343 528 V HA -0.250 3.859 4.120 -0.018 0.000 0.247 528 V C 2.688 178.796 176.094 0.023 0.000 1.051 528 V CA 2.408 64.724 62.300 0.027 0.000 1.036 528 V CB -0.832 31.005 31.823 0.024 0.000 0.654 528 V HN 0.638 nan 8.190 nan 0.000 0.451 529 R N 0.428 120.929 120.500 0.001 0.000 2.081 529 R HA -0.086 4.243 4.340 -0.018 0.000 0.235 529 R C 1.991 178.283 176.300 -0.013 0.000 1.131 529 R CA 1.765 57.864 56.100 -0.002 0.000 0.960 529 R CB -0.719 29.573 30.300 -0.013 0.000 0.856 529 R HN 0.515 nan 8.270 nan 0.000 0.436 530 I N 0.183 120.729 120.570 -0.040 0.000 2.226 530 I HA -0.240 3.919 4.170 -0.018 0.000 0.245 530 I C 2.277 178.363 176.117 -0.052 0.000 1.100 530 I CA 1.379 62.638 61.300 -0.070 0.000 1.374 530 I CB -0.388 37.545 38.000 -0.111 0.000 1.057 530 I HN 0.310 nan 8.210 nan 0.000 0.413 531 A N 0.801 123.613 122.820 -0.014 0.000 1.902 531 A HA -0.231 4.079 4.320 -0.018 0.000 0.217 531 A C 2.294 179.944 177.584 0.110 0.000 1.181 531 A CA 1.655 53.702 52.037 0.016 0.000 0.623 531 A CB -0.456 18.626 19.000 0.135 0.000 0.818 531 A HN 0.316 nan 8.150 nan 0.000 0.443 532 K N -0.419 120.052 120.400 0.119 0.000 2.009 532 K HA -0.175 4.134 4.320 -0.018 0.000 0.210 532 K C 1.999 178.661 176.600 0.104 0.000 1.049 532 K CA 1.537 57.905 56.287 0.135 0.000 0.929 532 K CB -0.226 32.318 32.500 0.072 0.000 0.714 532 K HN 0.373 nan 8.250 nan 0.000 0.440 533 E N 0.716 120.940 120.200 0.041 0.000 2.058 533 E HA -0.189 4.150 4.350 -0.018 0.000 0.194 533 E C 2.116 178.718 176.600 0.004 0.000 0.997 533 E CA 1.379 57.791 56.400 0.020 0.000 0.801 533 E CB -0.485 29.210 29.700 -0.008 0.000 0.746 533 E HN 0.340 nan 8.360 nan 0.000 0.450 534 A N 0.677 123.461 122.820 -0.061 0.000 1.892 534 A HA -0.236 4.073 4.320 -0.018 0.000 0.218 534 A C 2.146 179.644 177.584 -0.142 0.000 1.188 534 A CA 1.763 53.709 52.037 -0.151 0.000 0.631 534 A CB -1.019 17.801 19.000 -0.301 0.000 0.822 534 A HN 0.266 nan 8.150 nan 0.000 0.447 535 Y N -0.705 119.595 120.300 0.000 0.000 2.242 535 Y HA -0.120 4.418 4.550 -0.019 0.000 0.291 535 Y C 2.572 178.506 175.900 0.057 0.000 1.137 535 Y CA 1.559 59.677 58.100 0.030 0.000 1.181 535 Y CB -0.404 38.047 38.460 -0.014 0.000 0.989 535 Y HN 0.317 nan 8.280 nan 0.000 0.527 536 R N 0.549 121.157 120.500 0.180 0.000 2.073 536 R HA -0.151 4.178 4.340 -0.018 0.000 0.234 536 R C 1.172 177.526 176.300 0.089 0.000 1.134 536 R CA 1.805 57.974 56.100 0.115 0.000 0.952 536 R CB -0.188 30.159 30.300 0.079 0.000 0.850 536 R HN 0.290 nan 8.270 nan 0.000 0.433 537 N N 1.355 120.095 118.700 0.067 0.000 2.449 537 N HA -0.038 4.691 4.740 -0.018 0.000 0.191 537 N C -0.478 175.069 175.510 0.061 0.000 1.161 537 N CA 0.309 53.390 53.050 0.053 0.000 0.863 537 N CB 0.022 38.530 38.487 0.035 0.000 0.980 537 N HN 0.266 nan 8.380 nan 0.000 0.458 538 N N 0.267 119.022 118.700 0.091 0.000 2.727 538 N HA -0.149 4.580 4.740 -0.018 0.000 0.249 538 N C 0.412 175.971 175.510 0.081 0.000 1.048 538 N CA 1.281 54.400 53.050 0.115 0.000 0.714 538 N CB -1.550 36.988 38.487 0.086 0.000 0.959 538 N HN 0.473 nan 8.380 nan 0.000 0.544 539 T N -4.295 110.279 114.554 0.033 0.000 3.054 539 T HA 0.494 4.833 4.350 -0.018 0.000 0.255 539 T C 0.933 175.607 174.700 -0.043 0.000 1.035 539 T CA 0.336 62.445 62.100 0.015 0.000 0.941 539 T CB 0.534 69.408 68.868 0.009 0.000 1.026 539 T HN 0.461 nan 8.240 nan 0.000 0.533 540 A N 0.928 123.679 122.820 -0.116 0.000 2.310 540 A HA 0.699 5.008 4.320 -0.018 0.000 0.260 540 A C 1.112 178.673 177.584 -0.039 0.000 1.112 540 A CA -0.271 51.589 52.037 -0.296 0.000 0.804 540 A CB 0.472 18.921 19.000 -0.919 0.000 1.081 540 A HN 0.301 nan 8.150 nan 0.000 0.499 541 S N -1.647 113.992 115.700 -0.102 0.000 2.648 541 S HA 0.094 4.553 4.470 -0.018 0.000 0.270 541 S C 0.332 174.983 174.600 0.085 0.000 1.082 541 S CA 0.141 58.401 58.200 0.100 0.000 1.116 541 S CB 0.259 63.486 63.200 0.044 0.000 1.040 541 S HN 0.734 nan 8.310 nan 0.000 0.572 542 T N 3.104 117.572 114.554 -0.142 0.000 2.738 542 T HA 0.437 4.776 4.350 -0.018 0.000 0.293 542 T C -1.164 173.352 174.700 -0.308 0.000 0.913 542 T CA 0.653 62.689 62.100 -0.108 0.000 1.103 542 T CB -0.168 68.666 68.868 -0.056 0.000 0.880 542 T HN 0.163 nan 8.240 nan 0.000 0.526 543 Y N 2.405 122.741 120.300 0.061 0.000 2.581 543 Y HA 0.476 5.015 4.550 -0.018 0.000 0.345 543 Y C -1.604 174.285 175.900 -0.017 0.000 1.036 543 Y CA -2.280 55.840 58.100 0.033 0.000 1.042 543 Y CB 0.812 39.301 38.460 0.049 0.000 1.289 543 Y HN 0.498 nan 8.280 nan 0.000 0.471 544 P HA 0.050 nan 4.420 nan 0.000 0.271 544 P C -1.174 176.079 177.300 -0.077 0.000 1.233 544 P CA -0.618 62.563 63.100 0.136 0.000 0.789 544 P CB 0.832 32.554 31.700 0.036 0.000 0.951 545 Q N 1.028 120.747 119.800 -0.134 0.000 2.304 545 Q HA 0.216 4.545 4.340 -0.018 0.000 0.260 545 Q C -2.037 173.675 176.000 -0.479 0.000 0.965 545 Q CA -1.594 53.860 55.803 -0.582 0.000 0.898 545 Q CB 0.221 28.483 28.738 -0.793 0.000 1.196 545 Q HN 0.264 nan 8.270 nan 0.000 0.402 546 P HA -0.017 nan 4.420 nan 0.000 0.268 546 P C -0.261 176.881 177.300 -0.263 0.000 1.205 546 P CA 0.083 62.945 63.100 -0.396 0.000 0.771 546 P CB 0.682 32.099 31.700 -0.473 0.000 0.858 547 E N 0.668 120.775 120.200 -0.156 0.000 2.106 547 E HA -0.153 4.186 4.350 -0.018 0.000 0.192 547 E C 0.070 176.625 176.600 -0.075 0.000 0.984 547 E CA 1.159 57.495 56.400 -0.106 0.000 0.806 547 E CB 0.059 29.720 29.700 -0.065 0.000 0.750 547 E HN 0.489 nan 8.360 nan 0.000 0.458 548 D N -0.182 120.194 120.400 -0.040 0.000 2.438 548 D HA 0.147 4.776 4.640 -0.018 0.000 0.257 548 D C 0.846 177.174 176.300 0.047 0.000 1.148 548 D CA -0.130 53.870 54.000 0.000 0.000 0.902 548 D CB 0.555 41.364 40.800 0.016 0.000 1.062 548 D HN -0.091 nan 8.370 nan 0.000 0.518 549 L N 1.873 123.117 121.223 0.036 0.000 2.043 549 L HA -0.144 4.185 4.340 -0.018 0.000 0.212 549 L C 2.230 179.187 176.870 0.146 0.000 1.075 549 L CA 1.223 56.133 54.840 0.117 0.000 0.752 549 L CB -0.203 41.913 42.059 0.095 0.000 0.891 549 L HN 0.554 nan 8.230 nan 0.000 0.432 550 E N 0.299 120.546 120.200 0.078 0.000 2.031 550 E HA -0.253 4.086 4.350 -0.018 0.000 0.193 550 E C 2.241 178.869 176.600 0.046 0.000 0.994 550 E CA 1.266 57.696 56.400 0.050 0.000 0.800 550 E CB -0.010 29.705 29.700 0.025 0.000 0.752 550 E HN 0.451 nan 8.360 nan 0.000 0.447 551 A N 0.887 123.740 122.820 0.056 0.000 1.883 551 A HA -0.215 4.094 4.320 -0.018 0.000 0.217 551 A C 2.032 179.657 177.584 0.069 0.000 1.186 551 A CA 1.586 53.652 52.037 0.048 0.000 0.624 551 A CB -1.029 18.003 19.000 0.052 0.000 0.822 551 A HN 0.525 nan 8.150 nan 0.000 0.444 552 F N 0.917 120.858 119.950 -0.015 0.000 2.043 552 F HA -0.217 4.299 4.527 -0.018 0.000 0.297 552 F C 2.020 177.818 175.800 -0.004 0.000 1.121 552 F CA 1.904 59.897 58.000 -0.011 0.000 1.199 552 F CB -0.513 38.479 39.000 -0.013 0.000 0.968 552 F HN 0.203 nan 8.300 nan 0.000 0.478 553 I N 0.096 120.560 120.570 -0.177 0.000 2.264 553 I HA -0.327 3.832 4.170 -0.018 0.000 0.248 553 I C 2.605 178.593 176.117 -0.215 0.000 1.111 553 I CA 1.482 62.625 61.300 -0.261 0.000 1.382 553 I CB -0.582 37.383 38.000 -0.058 0.000 1.060 553 I HN 0.143 nan 8.210 nan 0.000 0.418 554 R N 0.640 121.066 120.500 -0.124 0.000 2.096 554 R HA -0.154 4.175 4.340 -0.018 0.000 0.235 554 R C 2.513 178.740 176.300 -0.122 0.000 1.127 554 R CA 1.812 57.854 56.100 -0.096 0.000 0.968 554 R CB -0.323 29.945 30.300 -0.055 0.000 0.861 554 R HN 0.470 nan 8.270 nan 0.000 0.440 555 S N -0.337 115.269 115.700 -0.157 0.000 2.515 555 S HA -0.091 4.368 4.470 -0.018 0.000 0.231 555 S C 1.759 176.243 174.600 -0.193 0.000 0.987 555 S CA 0.687 58.799 58.200 -0.146 0.000 0.936 555 S CB 0.246 63.379 63.200 -0.112 0.000 0.766 555 S HN 0.148 nan 8.310 nan 0.000 0.528 556 Q N 0.927 120.555 119.800 -0.288 0.000 2.402 556 Q HA 0.340 4.669 4.340 -0.018 0.000 0.206 556 Q C 0.171 176.096 176.000 -0.126 0.000 0.919 556 Q CA 0.026 55.674 55.803 -0.260 0.000 0.923 556 Q CB 0.160 28.643 28.738 -0.424 0.000 1.048 556 Q HN 0.514 nan 8.270 nan 0.000 0.515 557 V N 1.438 121.288 119.914 -0.107 0.000 2.872 557 V HA -0.095 4.014 4.120 -0.018 0.000 0.307 557 V C 0.233 176.332 176.094 0.007 0.000 1.072 557 V CA -0.409 61.867 62.300 -0.041 0.000 1.148 557 V CB -0.055 31.737 31.823 -0.051 0.000 0.954 557 V HN 0.211 nan 8.190 nan 0.000 0.490 558 Y N 2.971 123.223 120.300 -0.081 0.000 2.411 558 Y HA 0.329 4.867 4.550 -0.020 0.000 0.333 558 Y C 0.643 176.501 175.900 -0.071 0.000 1.186 558 Y CA 0.499 58.556 58.100 -0.072 0.000 1.381 558 Y CB 0.963 39.364 38.460 -0.099 0.000 1.273 558 Y HN 0.672 nan 8.280 nan 0.000 0.546 559 S N 3.517 118.749 115.700 -0.780 0.000 2.472 559 S HA 0.190 4.649 4.470 -0.018 0.000 0.303 559 S C 0.602 174.664 174.600 -0.896 0.000 1.099 559 S CA -0.339 57.500 58.200 -0.601 0.000 1.077 559 S CB 1.450 64.439 63.200 -0.352 0.000 1.031 559 S HN 0.897 nan 8.310 nan 0.000 0.487 560 T N 2.838 117.112 114.554 -0.466 0.000 3.129 560 T HA 0.121 4.460 4.350 -0.018 0.000 0.251 560 T C 0.002 174.518 174.700 -0.306 0.000 1.117 560 T CA 0.189 62.114 62.100 -0.291 0.000 1.034 560 T CB -0.469 68.356 68.868 -0.071 0.000 0.968 560 T HN 0.600 nan 8.240 nan 0.000 0.526 561 D N 0.736 120.962 120.400 -0.290 0.000 2.362 561 D HA 0.160 4.789 4.640 -0.018 0.000 0.242 561 D C -0.162 176.025 176.300 -0.188 0.000 1.132 561 D CA 0.042 53.894 54.000 -0.247 0.000 0.907 561 D CB 0.443 41.152 40.800 -0.151 0.000 1.195 561 D HN 0.408 nan 8.370 nan 0.000 0.429 562 Y N 0.733 120.992 120.300 -0.068 0.000 2.326 562 Y HA 0.087 4.627 4.550 -0.017 0.000 0.333 562 Y C 1.419 177.292 175.900 -0.046 0.000 1.240 562 Y CA -0.529 57.544 58.100 -0.044 0.000 1.365 562 Y CB 0.775 39.216 38.460 -0.033 0.000 1.289 562 Y HN 0.119 nan 8.280 nan 0.000 0.548 563 N N 0.387 119.175 118.700 0.146 0.000 2.482 563 N HA 0.170 4.900 4.740 -0.018 0.000 0.279 563 N C -1.270 174.236 175.510 -0.006 0.000 1.182 563 N CA -0.447 52.575 53.050 -0.047 0.000 0.969 563 N CB 1.634 39.965 38.487 -0.260 0.000 1.201 563 N HN 0.527 nan 8.380 nan 0.000 0.523 564 C N 1.869 121.134 119.300 -0.059 0.000 2.325 564 C HA 0.390 4.839 4.460 -0.018 0.000 0.347 564 C C 0.972 175.947 174.990 -0.026 0.000 1.263 564 C CA -0.540 58.508 59.018 0.050 0.000 1.806 564 C CB -1.966 25.795 27.740 0.035 0.000 2.405 564 C HN 0.623 nan 8.230 nan 0.000 0.537 565 F N 4.128 124.130 119.950 0.087 0.000 2.797 565 F HA 0.181 4.693 4.527 -0.026 0.000 0.302 565 F C 1.217 177.047 175.800 0.049 0.000 1.130 565 F CA 0.114 58.167 58.000 0.089 0.000 1.387 565 F CB -0.370 38.731 39.000 0.169 0.000 1.107 565 F HN 0.351 nan 8.300 nan 0.000 0.577 566 V N 1.210 121.225 119.914 0.168 0.000 2.740 566 V HA 0.293 4.402 4.120 -0.018 0.000 0.303 566 V C 0.768 176.898 176.094 0.059 0.000 1.054 566 V CA -1.068 61.289 62.300 0.095 0.000 1.106 566 V CB 0.542 32.404 31.823 0.064 0.000 0.957 566 V HN 0.217 nan 8.190 nan 0.000 0.486 567 A N 3.333 126.178 122.820 0.042 0.000 2.511 567 A HA 0.142 4.451 4.320 -0.018 0.000 0.242 567 A C 0.442 178.048 177.584 0.036 0.000 1.069 567 A CA -0.186 51.868 52.037 0.028 0.000 0.763 567 A CB -0.165 18.839 19.000 0.007 0.000 1.001 567 A HN 0.940 nan 8.150 nan 0.000 0.498 568 D N 2.056 122.488 120.400 0.053 0.000 2.489 568 D HA 0.249 4.878 4.640 -0.018 0.000 0.237 568 D C 0.456 176.840 176.300 0.139 0.000 1.212 568 D CA 0.623 54.685 54.000 0.105 0.000 1.058 568 D CB -0.143 40.733 40.800 0.126 0.000 1.098 568 D HN 0.509 nan 8.370 nan 0.000 0.509 569 S N 3.088 118.842 115.700 0.090 0.000 2.541 569 S HA 0.700 5.159 4.470 -0.018 0.000 0.283 569 S C -0.557 174.123 174.600 0.134 0.000 1.196 569 S CA -0.697 57.509 58.200 0.010 0.000 1.062 569 S CB 0.874 64.051 63.200 -0.038 0.000 1.009 569 S HN 0.436 nan 8.310 nan 0.000 0.502 570 Y N -1.586 118.698 120.300 -0.026 0.000 2.677 570 Y HA 0.728 5.266 4.550 -0.019 0.000 0.334 570 Y C -0.504 175.390 175.900 -0.010 0.000 1.196 570 Y CA -1.116 56.987 58.100 0.005 0.000 1.059 570 Y CB 0.907 39.394 38.460 0.044 0.000 1.315 570 Y HN 0.657 nan 8.280 nan 0.000 0.455 571 T N 0.839 115.499 114.554 0.177 0.000 2.945 571 T HA 0.569 4.908 4.350 -0.018 0.000 0.286 571 T C -1.318 173.591 174.700 0.348 0.000 1.025 571 T CA -0.236 61.922 62.100 0.097 0.000 1.039 571 T CB 0.541 69.461 68.868 0.087 0.000 1.068 571 T HN 0.549 nan 8.240 nan 0.000 0.497 572 W N 1.862 123.185 121.300 0.040 0.000 2.594 572 W HA 0.549 5.199 4.660 -0.017 0.000 0.365 572 W C -1.817 174.725 176.519 0.038 0.000 1.196 572 W CA -1.946 55.435 57.345 0.060 0.000 1.258 572 W CB -0.768 28.709 29.460 0.029 0.000 1.405 572 W HN 0.582 nan 8.180 nan 0.000 0.640 573 P HA -0.114 nan 4.420 nan 0.000 0.287 573 P C 0.586 177.971 177.300 0.141 0.000 1.282 573 P CA 0.440 63.623 63.100 0.138 0.000 0.804 573 P CB 0.637 32.381 31.700 0.074 0.000 1.323 574 E N -0.815 119.440 120.200 0.091 0.000 2.290 574 E HA -0.099 4.240 4.350 -0.018 0.000 0.197 574 E C 1.682 178.326 176.600 0.074 0.000 0.948 574 E CA 0.629 57.075 56.400 0.077 0.000 0.895 574 E CB -0.408 29.322 29.700 0.050 0.000 0.865 574 E HN 0.482 nan 8.360 nan 0.000 0.486 575 E N 0.778 121.017 120.200 0.064 0.000 2.072 575 E HA -0.066 4.273 4.350 -0.018 0.000 0.191 575 E C 0.872 177.520 176.600 0.079 0.000 0.985 575 E CA 0.908 57.341 56.400 0.055 0.000 0.801 575 E CB -0.281 29.441 29.700 0.036 0.000 0.750 575 E HN 0.156 nan 8.360 nan 0.000 0.452 579 V N 2.472 122.397 119.914 0.018 0.000 2.394 579 V HA 0.432 4.541 4.120 -0.018 0.000 0.282 579 V C -0.098 176.003 176.094 0.012 0.000 1.031 579 V CA -0.462 61.844 62.300 0.010 0.000 0.881 579 V CB 1.167 32.989 31.823 -0.002 0.000 0.982 579 V HN 0.846 nan 8.190 nan 0.000 0.451 580 K N 0.000 120.408 120.400 0.014 0.000 2.780 580 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 580 K CA 0.000 56.294 56.287 0.012 0.000 0.838 580 K CB 0.000 32.510 32.500 0.016 0.000 1.064 580 K HN 0.000 nan 8.250 nan 0.000 0.543