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 2wv0_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNINKQSPIP IYYQIMEQLK TQIKNGELQP DMPLPSEREY AEQFGISRMT DATA SEQUENCE VRQALSNLVN EGLLYRLKGR GTFVSKPKME QALQGLTSFT EDMKSRGMTP DATA SEQUENCE GSRLIDYQLI DSTEELAAIL GCGHPSSIHK ITRVRLANDI PMAIESSHIP DATA SEQUENCE FELAGELNES HFQSSIYDHI ERYNSIPISR AKQELEPSAA TTEEANILGI DATA SEQUENCE QKGAPVLLIK RTTYLQNGTA FEHAKSVYRG DRYTFVHYMD RL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.403 176.300 0.171 0.000 1.140 1 M CA 0.000 55.420 55.300 0.200 0.000 0.988 1 M CB 0.000 32.837 32.600 0.394 0.000 1.302 2 N N 2.717 121.428 118.700 0.020 0.000 2.442 2 N HA 0.655 5.395 4.740 0.000 0.000 0.274 2 N C -2.134 173.275 175.510 -0.168 0.000 1.002 2 N CA -0.346 52.689 53.050 -0.024 0.000 0.910 2 N CB 1.230 39.715 38.487 -0.002 0.000 1.244 2 N HN 0.561 nan 8.380 nan 0.000 0.492 3 I N 2.804 123.220 120.570 -0.257 0.000 2.359 3 I HA 0.365 4.535 4.170 0.000 0.000 0.294 3 I C -0.440 175.595 176.117 -0.137 0.000 0.987 3 I CA -0.510 60.606 61.300 -0.307 0.000 1.225 3 I CB 1.033 38.686 38.000 -0.578 0.000 1.366 3 I HN 0.435 nan 8.210 nan 0.000 0.466 4 N N 7.094 125.729 118.700 -0.109 0.000 2.621 4 N HA 0.227 4.967 4.740 0.000 0.000 0.237 4 N C 0.542 176.020 175.510 -0.054 0.000 0.997 4 N CA -0.344 52.670 53.050 -0.061 0.000 0.918 4 N CB 1.455 39.913 38.487 -0.048 0.000 1.122 4 N HN 0.508 nan 8.380 nan 0.000 0.510 5 K N 0.631 121.008 120.400 -0.038 0.000 2.148 5 K HA -0.069 4.251 4.320 0.000 0.000 0.204 5 K C 1.051 177.639 176.600 -0.021 0.000 1.050 5 K CA 0.983 57.254 56.287 -0.026 0.000 0.942 5 K CB 0.286 32.782 32.500 -0.007 0.000 0.724 5 K HN 0.328 nan 8.250 nan 0.000 0.446 6 Q N 0.475 120.264 119.800 -0.019 0.000 2.482 6 Q HA 0.050 4.390 4.340 0.000 0.000 0.209 6 Q C 0.622 176.607 176.000 -0.025 0.000 0.961 6 Q CA 0.292 56.084 55.803 -0.017 0.000 0.945 6 Q CB 0.086 28.817 28.738 -0.012 0.000 1.012 6 Q HN 0.032 nan 8.270 nan 0.000 0.515 7 S N 1.547 117.227 115.700 -0.034 0.000 2.584 7 S HA 0.208 4.678 4.470 0.000 0.000 0.273 7 S C -1.582 172.987 174.600 -0.051 0.000 1.311 7 S CA -1.360 56.815 58.200 -0.042 0.000 1.034 7 S CB 0.920 64.091 63.200 -0.048 0.000 0.939 7 S HN -0.086 nan 8.310 nan 0.000 0.513 8 P HA 0.055 nan 4.420 nan 0.000 0.221 8 P C -0.192 177.047 177.300 -0.103 0.000 1.145 8 P CA 0.826 63.885 63.100 -0.068 0.000 0.795 8 P CB -0.048 31.611 31.700 -0.067 0.000 0.775 9 I N 1.104 121.600 120.570 -0.123 0.000 2.471 9 I HA 0.122 4.292 4.170 0.000 0.000 0.286 9 I C -2.031 173.990 176.117 -0.160 0.000 1.079 9 I CA -2.501 58.681 61.300 -0.196 0.000 1.398 9 I CB 0.515 38.414 38.000 -0.168 0.000 1.403 9 I HN -0.223 nan 8.210 nan 0.000 0.530 10 P HA 0.059 nan 4.420 nan 0.000 0.266 10 P C 0.886 178.099 177.300 -0.146 0.000 1.195 10 P CA 0.121 63.146 63.100 -0.125 0.000 0.768 10 P CB 0.667 32.295 31.700 -0.120 0.000 0.838 11 I N 2.061 122.596 120.570 -0.058 0.000 2.151 11 I HA -0.339 3.831 4.170 0.000 0.000 0.243 11 I C 2.310 178.381 176.117 -0.077 0.000 1.080 11 I CA 1.864 63.125 61.300 -0.066 0.000 1.339 11 I CB -0.862 37.125 38.000 -0.021 0.000 1.039 11 I HN 0.492 nan 8.210 nan 0.000 0.409 12 Y N 0.560 120.862 120.300 0.004 0.000 2.151 12 Y HA -0.380 4.170 4.550 0.000 0.000 0.284 12 Y C 2.477 178.388 175.900 0.019 0.000 1.166 12 Y CA 1.697 59.797 58.100 -0.001 0.000 1.163 12 Y CB -1.551 36.917 38.460 0.013 0.000 0.974 12 Y HN 0.226 nan 8.280 nan 0.000 0.511 13 Y N 1.249 120.858 120.300 -1.151 0.000 2.314 13 Y HA -0.151 4.399 4.550 0.000 0.000 0.293 13 Y C 2.401 178.083 175.900 -0.363 0.000 1.129 13 Y CA 1.823 59.439 58.100 -0.806 0.000 1.201 13 Y CB -0.222 37.733 38.460 -0.843 0.000 0.999 13 Y HN 0.301 nan 8.280 nan 0.000 0.541 14 Q N 0.045 119.777 119.800 -0.113 0.000 2.079 14 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 14 Q C 2.220 178.111 176.000 -0.181 0.000 0.974 14 Q CA 1.983 57.719 55.803 -0.110 0.000 0.840 14 Q CB -0.112 28.555 28.738 -0.120 0.000 0.898 14 Q HN 0.561 nan 8.270 nan 0.000 0.430 15 I N 0.359 120.810 120.570 -0.198 0.000 2.179 15 I HA -0.310 3.860 4.170 0.000 0.000 0.242 15 I C 2.403 178.414 176.117 -0.177 0.000 1.088 15 I CA 1.196 62.377 61.300 -0.198 0.000 1.357 15 I CB -0.300 37.587 38.000 -0.188 0.000 1.051 15 I HN 0.282 nan 8.210 nan 0.000 0.409 16 M N 0.005 119.495 119.600 -0.183 0.000 2.065 16 M HA -0.222 4.258 4.480 0.000 0.000 0.259 16 M C 2.279 178.457 176.300 -0.203 0.000 1.069 16 M CA 1.705 56.896 55.300 -0.181 0.000 1.110 16 M CB -0.525 31.948 32.600 -0.211 0.000 1.328 16 M HN 0.123 nan 8.290 nan 0.000 0.405 17 E N 0.448 120.482 120.200 -0.276 0.000 2.110 17 E HA -0.167 4.183 4.350 0.000 0.000 0.193 17 E C 1.952 178.478 176.600 -0.123 0.000 0.988 17 E CA 1.253 57.519 56.400 -0.224 0.000 0.804 17 E CB -0.345 29.208 29.700 -0.245 0.000 0.745 17 E HN 0.598 nan 8.360 nan 0.000 0.458 18 Q N -0.468 119.265 119.800 -0.111 0.000 2.137 18 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 18 Q C 2.054 178.033 176.000 -0.035 0.000 0.960 18 Q CA 0.419 56.186 55.803 -0.061 0.000 0.847 18 Q CB 0.016 28.718 28.738 -0.060 0.000 0.915 18 Q HN 0.131 nan 8.270 nan 0.000 0.448 19 L N 1.126 122.317 121.223 -0.054 0.000 2.046 19 L HA -0.184 4.156 4.340 0.000 0.000 0.208 19 L C 1.963 178.821 176.870 -0.020 0.000 1.077 19 L CA 1.798 56.622 54.840 -0.028 0.000 0.747 19 L CB -0.362 41.663 42.059 -0.057 0.000 0.896 19 L HN 0.034 nan 8.230 nan 0.000 0.432 20 K N -1.211 119.163 120.400 -0.043 0.000 2.097 20 K HA -0.151 4.169 4.320 0.000 0.000 0.206 20 K C 1.977 178.568 176.600 -0.016 0.000 1.049 20 K CA 1.844 58.111 56.287 -0.032 0.000 0.933 20 K CB -0.329 32.139 32.500 -0.053 0.000 0.717 20 K HN 0.551 nan 8.250 nan 0.000 0.442 21 T N -1.565 112.979 114.554 -0.017 0.000 2.942 21 T HA -0.091 4.259 4.350 0.000 0.000 0.265 21 T C 1.898 176.603 174.700 0.007 0.000 1.062 21 T CA 0.639 62.737 62.100 -0.004 0.000 1.139 21 T CB -0.086 68.779 68.868 -0.005 0.000 0.883 21 T HN 0.152 nan 8.240 nan 0.000 0.468 22 Q N 0.564 120.372 119.800 0.012 0.000 2.084 22 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 22 Q C 2.321 178.336 176.000 0.025 0.000 0.978 22 Q CA 1.632 57.450 55.803 0.026 0.000 0.844 22 Q CB -0.445 28.317 28.738 0.041 0.000 0.898 22 Q HN 0.601 nan 8.270 nan 0.000 0.426 23 I N 0.725 121.308 120.570 0.021 0.000 2.226 23 I HA -0.297 3.873 4.170 0.000 0.000 0.245 23 I C 2.803 178.931 176.117 0.019 0.000 1.100 23 I CA 1.636 62.951 61.300 0.024 0.000 1.374 23 I CB -0.489 37.525 38.000 0.023 0.000 1.057 23 I HN 0.164 nan 8.210 nan 0.000 0.413 24 K N 1.585 121.992 120.400 0.012 0.000 2.057 24 K HA -0.163 4.157 4.320 0.000 0.000 0.206 24 K C 1.457 178.063 176.600 0.010 0.000 1.050 24 K CA 1.942 58.234 56.287 0.009 0.000 0.935 24 K CB -1.445 31.059 32.500 0.006 0.000 0.715 24 K HN 0.684 nan 8.250 nan 0.000 0.439 25 N N -1.149 117.559 118.700 0.012 0.000 2.313 25 N HA 0.234 4.974 4.740 0.000 0.000 0.207 25 N C 1.087 176.606 175.510 0.016 0.000 1.141 25 N CA 0.680 53.738 53.050 0.013 0.000 0.830 25 N CB 0.275 38.770 38.487 0.013 0.000 1.008 25 N HN 0.605 nan 8.380 nan 0.000 0.481 26 G N 0.076 108.887 108.800 0.018 0.000 2.189 26 G HA2 -0.424 3.536 3.960 0.000 0.000 0.267 26 G HA3 -0.424 3.536 3.960 0.000 0.000 0.267 26 G C 0.724 175.638 174.900 0.024 0.000 0.975 26 G CA 0.528 45.641 45.100 0.021 0.000 0.644 26 G HN 0.498 nan 8.290 nan 0.000 0.537 27 E N -0.726 119.490 120.200 0.025 0.000 2.160 27 E HA 0.047 4.397 4.350 0.000 0.000 0.195 27 E C 0.984 177.604 176.600 0.033 0.000 0.991 27 E CA 0.619 57.036 56.400 0.028 0.000 0.810 27 E CB -0.048 29.671 29.700 0.032 0.000 0.742 27 E HN 0.593 nan 8.360 nan 0.000 0.466 28 L N 1.866 123.111 121.223 0.037 0.000 2.305 28 L HA 0.261 4.601 4.340 0.000 0.000 0.284 28 L C -0.313 176.584 176.870 0.045 0.000 1.013 28 L CA -0.815 54.050 54.840 0.042 0.000 0.819 28 L CB 1.694 43.781 42.059 0.048 0.000 1.227 28 L HN -0.015 nan 8.230 nan 0.000 0.417 29 Q N 3.529 123.359 119.800 0.050 0.000 2.259 29 Q HA 0.362 4.702 4.340 0.000 0.000 0.249 29 Q C -2.293 173.757 176.000 0.082 0.000 0.914 29 Q CA -1.900 53.937 55.803 0.057 0.000 0.904 29 Q CB 1.347 30.116 28.738 0.052 0.000 1.213 29 Q HN 0.267 nan 8.270 nan 0.000 0.428 30 P HA 0.012 nan 4.420 nan 0.000 0.265 30 P C -0.261 177.125 177.300 0.143 0.000 1.193 30 P CA 1.227 64.397 63.100 0.116 0.000 0.765 30 P CB 0.008 31.760 31.700 0.088 0.000 0.823 31 D N 0.755 121.288 120.400 0.222 0.000 2.708 31 D HA -0.178 4.462 4.640 0.000 0.000 0.236 31 D C -0.042 176.393 176.300 0.226 0.000 1.146 31 D CA 0.939 55.077 54.000 0.229 0.000 0.662 31 D CB -2.082 38.796 40.800 0.130 0.000 1.059 31 D HN 0.253 nan 8.370 nan 0.000 0.428 32 M N -0.676 119.105 119.600 0.302 0.000 2.386 32 M HA 0.464 4.944 4.480 0.000 0.000 0.293 32 M C -2.755 173.678 176.300 0.222 0.000 1.120 32 M CA -1.859 53.599 55.300 0.263 0.000 0.909 32 M CB 2.373 35.050 32.600 0.128 0.000 1.661 32 M HN 0.040 nan 8.290 nan 0.000 0.452 33 P HA 0.151 nan 4.420 nan 0.000 0.267 33 P C -0.723 176.436 177.300 -0.234 0.000 1.205 33 P CA -0.048 62.886 63.100 -0.276 0.000 0.765 33 P CB 0.602 32.222 31.700 -0.134 0.000 0.828 34 L N 5.111 126.136 121.223 -0.331 0.000 2.418 34 L HA 0.273 4.613 4.340 0.000 0.000 0.265 34 L C -1.655 175.088 176.870 -0.213 0.000 1.143 34 L CA -1.799 52.944 54.840 -0.161 0.000 0.809 34 L CB -0.078 41.953 42.059 -0.048 0.000 1.124 34 L HN 0.210 nan 8.230 nan 0.000 0.456 35 P HA -0.053 nan 4.420 nan 0.000 0.267 35 P C -0.185 176.915 177.300 -0.333 0.000 1.201 35 P CA 0.053 62.869 63.100 -0.473 0.000 0.775 35 P CB 0.447 31.532 31.700 -1.026 0.000 0.854 36 S N 0.932 116.488 115.700 -0.241 0.000 2.569 36 S HA -0.067 4.403 4.470 0.000 0.000 0.274 36 S C 1.435 176.026 174.600 -0.014 0.000 1.353 36 S CA -0.084 58.048 58.200 -0.113 0.000 1.023 36 S CB 0.156 63.297 63.200 -0.098 0.000 0.876 36 S HN 0.568 nan 8.310 nan 0.000 0.540 37 E N 2.299 122.533 120.200 0.058 0.000 2.070 37 E HA -0.233 4.117 4.350 0.000 0.000 0.197 37 E C 2.502 179.166 176.600 0.106 0.000 1.004 37 E CA 1.640 58.116 56.400 0.126 0.000 0.805 37 E CB -0.304 29.436 29.700 0.067 0.000 0.744 37 E HN 0.782 nan 8.360 nan 0.000 0.451 38 R N 0.840 121.361 120.500 0.036 0.000 2.235 38 R HA -0.055 4.285 4.340 0.000 0.000 0.213 38 R C 1.746 178.035 176.300 -0.018 0.000 1.059 38 R CA 1.509 57.619 56.100 0.017 0.000 0.997 38 R CB -0.853 29.446 30.300 -0.001 0.000 0.884 38 R HN 0.344 nan 8.270 nan 0.000 0.462 39 E N -0.899 119.260 120.200 -0.068 0.000 2.015 39 E HA -0.143 4.207 4.350 0.000 0.000 0.191 39 E C 1.663 178.163 176.600 -0.167 0.000 0.991 39 E CA 1.434 57.739 56.400 -0.159 0.000 0.802 39 E CB -0.207 29.333 29.700 -0.267 0.000 0.759 39 E HN 0.673 nan 8.360 nan 0.000 0.447 40 Y N 0.472 120.713 120.300 -0.099 0.000 2.081 40 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 40 Y C 2.245 178.109 175.900 -0.061 0.000 1.163 40 Y CA 1.282 59.321 58.100 -0.103 0.000 1.135 40 Y CB -1.016 37.469 38.460 0.042 0.000 0.970 40 Y HN 0.166 nan 8.280 nan 0.000 0.498 41 A N 0.221 123.153 122.820 0.188 0.000 1.869 41 A HA -0.309 4.011 4.320 0.000 0.000 0.218 41 A C 2.246 179.876 177.584 0.076 0.000 1.203 41 A CA 3.024 55.146 52.037 0.142 0.000 0.638 41 A CB -1.371 17.687 19.000 0.097 0.000 0.831 41 A HN 0.499 nan 8.150 nan 0.000 0.450 42 E N -0.789 119.416 120.200 0.007 0.000 2.150 42 E HA -0.220 4.130 4.350 0.000 0.000 0.193 42 E C 2.040 178.595 176.600 -0.076 0.000 0.985 42 E CA 1.437 57.822 56.400 -0.023 0.000 0.814 42 E CB -0.798 28.880 29.700 -0.038 0.000 0.752 42 E HN 0.823 nan 8.360 nan 0.000 0.466 43 Q N -1.643 118.042 119.800 -0.192 0.000 2.135 43 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 43 Q C 1.308 177.089 176.000 -0.365 0.000 0.981 43 Q CA 1.949 57.525 55.803 -0.379 0.000 0.856 43 Q CB -0.163 28.174 28.738 -0.668 0.000 0.902 43 Q HN 0.619 nan 8.270 nan 0.000 0.425 44 F N -1.365 118.619 119.950 0.056 0.000 2.704 44 F HA 0.348 4.875 4.527 -0.000 0.000 0.304 44 F C 1.235 177.055 175.800 0.033 0.000 1.094 44 F CA 0.418 58.445 58.000 0.045 0.000 1.275 44 F CB 0.625 39.656 39.000 0.052 0.000 1.073 44 F HN 0.147 nan 8.300 nan 0.000 0.586 45 G N 2.287 111.186 108.800 0.165 0.000 2.272 45 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 45 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 45 G C 0.075 175.047 174.900 0.119 0.000 1.067 45 G CA 0.492 45.659 45.100 0.110 0.000 0.902 45 G HN 0.504 nan 8.290 nan 0.000 0.500 46 I N -3.175 117.482 120.570 0.146 0.000 3.067 46 I HA 0.849 5.019 4.170 0.000 0.000 0.312 46 I C 0.573 176.748 176.117 0.096 0.000 1.073 46 I CA -1.196 60.177 61.300 0.121 0.000 1.016 46 I CB 1.860 39.946 38.000 0.143 0.000 1.227 46 I HN 0.107 nan 8.210 nan 0.000 0.456 47 S N 1.077 116.823 115.700 0.076 0.000 2.549 47 S HA 0.251 4.721 4.470 0.000 0.000 0.286 47 S C 1.420 176.062 174.600 0.069 0.000 1.314 47 S CA 0.481 58.717 58.200 0.061 0.000 1.062 47 S CB 0.985 64.214 63.200 0.048 0.000 0.865 47 S HN 0.838 nan 8.310 nan 0.000 0.498 48 R N 4.500 125.035 120.500 0.058 0.000 2.120 48 R HA -0.074 4.267 4.340 0.000 0.000 0.234 48 R C 1.997 178.327 176.300 0.049 0.000 1.123 48 R CA 2.055 58.191 56.100 0.060 0.000 0.975 48 R CB -1.141 29.186 30.300 0.045 0.000 0.866 48 R HN 0.806 nan 8.270 nan 0.000 0.446 49 M N 0.711 120.333 119.600 0.036 0.000 2.296 49 M HA -0.047 4.433 4.480 0.000 0.000 0.265 49 M C 2.080 178.395 176.300 0.025 0.000 1.064 49 M CA 1.910 57.223 55.300 0.022 0.000 1.109 49 M CB -1.011 31.597 32.600 0.013 0.000 1.396 49 M HN 0.396 nan 8.290 nan 0.000 0.430 50 T N 0.696 115.279 114.554 0.048 0.000 2.812 50 T HA -0.041 4.309 4.350 0.000 0.000 0.264 50 T C 2.093 176.838 174.700 0.074 0.000 1.042 50 T CA 1.119 63.263 62.100 0.072 0.000 1.140 50 T CB -0.183 68.738 68.868 0.088 0.000 0.870 50 T HN 0.146 nan 8.240 nan 0.000 0.445 51 V N 1.527 121.480 119.914 0.064 0.000 2.343 51 V HA -0.153 3.967 4.120 0.000 0.000 0.247 51 V C 2.584 178.689 176.094 0.017 0.000 1.051 51 V CA 1.678 64.000 62.300 0.036 0.000 1.036 51 V CB -0.620 31.254 31.823 0.086 0.000 0.654 51 V HN 0.350 nan 8.190 nan 0.000 0.451 52 R N -0.071 120.444 120.500 0.026 0.000 2.091 52 R HA -0.271 4.069 4.340 0.000 0.000 0.238 52 R C 2.406 178.700 176.300 -0.010 0.000 1.136 52 R CA 2.173 58.279 56.100 0.009 0.000 0.959 52 R CB -0.225 30.081 30.300 0.008 0.000 0.856 52 R HN 0.511 nan 8.270 nan 0.000 0.437 53 Q N -0.061 119.726 119.800 -0.022 0.000 2.119 53 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 53 Q C 1.775 177.760 176.000 -0.025 0.000 0.972 53 Q CA 1.897 57.652 55.803 -0.080 0.000 0.847 53 Q CB -0.141 28.483 28.738 -0.191 0.000 0.903 53 Q HN 0.454 nan 8.270 nan 0.000 0.433 54 A N 0.071 122.926 122.820 0.058 0.000 1.858 54 A HA -0.133 4.187 4.320 0.000 0.000 0.216 54 A C 2.049 179.637 177.584 0.006 0.000 1.190 54 A CA 1.416 53.503 52.037 0.083 0.000 0.617 54 A CB -0.795 18.219 19.000 0.024 0.000 0.827 54 A HN 0.440 nan 8.150 nan 0.000 0.443 55 L N -0.878 120.330 121.223 -0.025 0.000 2.056 55 L HA -0.131 4.209 4.340 0.000 0.000 0.207 55 L C 2.913 179.778 176.870 -0.008 0.000 1.078 55 L CA 1.408 56.231 54.840 -0.028 0.000 0.749 55 L CB -0.505 41.539 42.059 -0.024 0.000 0.901 55 L HN 0.496 nan 8.230 nan 0.000 0.433 56 S N 0.284 115.980 115.700 -0.007 0.000 2.359 56 S HA -0.179 4.291 4.470 0.000 0.000 0.224 56 S C 1.822 176.423 174.600 0.001 0.000 1.035 56 S CA 1.653 59.851 58.200 -0.003 0.000 1.018 56 S CB -0.182 63.008 63.200 -0.016 0.000 0.876 56 S HN 0.434 nan 8.310 nan 0.000 0.448 57 N N 1.215 119.914 118.700 -0.001 0.000 2.166 57 N HA -0.036 4.704 4.740 0.000 0.000 0.186 57 N C 1.521 177.043 175.510 0.020 0.000 1.019 57 N CA 0.786 53.844 53.050 0.013 0.000 0.856 57 N CB -0.655 37.855 38.487 0.039 0.000 0.993 57 N HN 0.268 nan 8.380 nan 0.000 0.426 58 L N 0.567 121.798 121.223 0.013 0.000 2.093 58 L HA -0.029 4.311 4.340 0.000 0.000 0.208 58 L C 2.214 179.100 176.870 0.026 0.000 1.085 58 L CA 0.815 55.661 54.840 0.010 0.000 0.755 58 L CB -0.941 41.114 42.059 -0.007 0.000 0.904 58 L HN -0.048 nan 8.230 nan 0.000 0.435 59 V N 0.155 120.086 119.914 0.029 0.000 2.295 59 V HA -0.282 3.838 4.120 0.000 0.000 0.246 59 V C 2.194 178.318 176.094 0.051 0.000 1.049 59 V CA 1.668 63.998 62.300 0.050 0.000 1.024 59 V CB -0.573 31.279 31.823 0.048 0.000 0.648 59 V HN 0.488 nan 8.190 nan 0.000 0.447 60 N N 0.086 118.806 118.700 0.035 0.000 2.309 60 N HA -0.134 4.606 4.740 0.000 0.000 0.182 60 N C 1.663 177.192 175.510 0.031 0.000 1.018 60 N CA 0.957 54.026 53.050 0.031 0.000 0.876 60 N CB -0.248 38.252 38.487 0.021 0.000 0.972 60 N HN 0.607 nan 8.380 nan 0.000 0.434 61 E N -0.341 119.877 120.200 0.031 0.000 2.482 61 E HA 0.086 4.436 4.350 0.000 0.000 0.196 61 E C 0.696 177.316 176.600 0.034 0.000 1.047 61 E CA 0.268 56.685 56.400 0.028 0.000 0.869 61 E CB 0.031 29.744 29.700 0.021 0.000 0.836 61 E HN 0.373 nan 8.360 nan 0.000 0.520 62 G N 1.251 110.080 108.800 0.048 0.000 2.143 62 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 62 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 62 G C 0.730 175.674 174.900 0.074 0.000 0.991 62 G CA 0.291 45.428 45.100 0.062 0.000 0.689 62 G HN 0.278 nan 8.290 nan 0.000 0.522 63 L N -1.268 119.994 121.223 0.066 0.000 2.354 63 L HA 0.431 4.771 4.340 0.000 0.000 0.212 63 L C 1.347 178.273 176.870 0.092 0.000 1.091 63 L CA 0.660 55.539 54.840 0.064 0.000 0.828 63 L CB 0.009 42.087 42.059 0.032 0.000 0.973 63 L HN 0.251 nan 8.230 nan 0.000 0.461 64 L N -1.707 119.576 121.223 0.101 0.000 2.309 64 L HA 0.427 4.767 4.340 0.000 0.000 0.261 64 L C -1.032 175.958 176.870 0.200 0.000 1.021 64 L CA -1.070 53.833 54.840 0.106 0.000 0.823 64 L CB 1.948 44.018 42.059 0.019 0.000 1.366 64 L HN -0.114 nan 8.230 nan 0.000 0.423 65 Y N -0.877 119.494 120.300 0.118 0.000 2.605 65 Y HA 0.815 5.365 4.550 0.000 0.000 0.343 65 Y C -0.840 175.167 175.900 0.179 0.000 1.036 65 Y CA -1.266 56.907 58.100 0.123 0.000 1.065 65 Y CB 1.579 40.104 38.460 0.108 0.000 1.288 65 Y HN 0.461 nan 8.280 nan 0.000 0.481 66 R N 1.645 122.295 120.500 0.250 0.000 2.670 66 R HA 0.675 5.015 4.340 0.000 0.000 0.289 66 R C -2.199 174.268 176.300 0.278 0.000 0.965 66 R CA -0.893 55.315 56.100 0.179 0.000 0.899 66 R CB 1.379 31.738 30.300 0.099 0.000 1.173 66 R HN 0.763 nan 8.270 nan 0.000 0.456 67 L N 3.353 124.748 121.223 0.286 0.000 2.298 67 L HA 0.360 4.700 4.340 0.000 0.000 0.284 67 L C -0.002 176.962 176.870 0.155 0.000 1.013 67 L CA -0.146 54.837 54.840 0.237 0.000 0.824 67 L CB 1.139 43.362 42.059 0.273 0.000 1.221 67 L HN 0.760 nan 8.230 nan 0.000 0.418 68 K N 2.449 122.914 120.400 0.108 0.000 2.405 68 K HA 0.389 4.709 4.320 0.000 0.000 0.273 68 K C 1.252 177.893 176.600 0.068 0.000 1.116 68 K CA 0.682 57.013 56.287 0.074 0.000 1.155 68 K CB -1.284 31.250 32.500 0.056 0.000 0.858 68 K HN 1.271 nan 8.250 nan 0.000 0.477 69 G N -0.287 108.548 108.800 0.059 0.000 2.176 69 G HA2 -0.126 3.834 3.960 0.000 0.000 0.253 69 G HA3 -0.126 3.834 3.960 0.000 0.000 0.253 69 G C 1.099 176.036 174.900 0.063 0.000 0.979 69 G CA 1.296 46.425 45.100 0.049 0.000 0.641 69 G HN 1.565 nan 8.290 nan 0.000 0.530 70 R N -0.462 120.098 120.500 0.099 0.000 2.013 70 R HA 0.847 5.187 4.340 0.000 0.000 0.198 70 R C 1.940 178.291 176.300 0.084 0.000 1.407 70 R CA 2.430 58.615 56.100 0.141 0.000 1.140 70 R CB -0.420 30.031 30.300 0.252 0.000 1.011 70 R HN 2.312 nan 8.270 nan 0.000 0.472 71 G N -2.126 106.712 108.800 0.064 0.000 2.336 71 G HA2 0.390 4.350 3.960 0.000 0.000 0.286 71 G HA3 0.390 4.350 3.960 0.000 0.000 0.286 71 G C -1.202 173.461 174.900 -0.394 0.000 1.269 71 G CA 0.142 45.115 45.100 -0.212 0.000 0.873 71 G HN 0.610 nan 8.290 nan 0.000 0.494 72 T N 0.443 114.609 114.554 -0.647 0.000 2.859 72 T HA 0.774 5.124 4.350 0.000 0.000 0.281 72 T C -1.132 172.996 174.700 -0.954 0.000 1.005 72 T CA 0.023 61.785 62.100 -0.563 0.000 1.025 72 T CB 1.123 69.843 68.868 -0.247 0.000 0.977 72 T HN 0.420 nan 8.240 nan 0.000 0.458 73 F N -0.226 119.430 119.950 -0.490 0.000 2.643 73 F HA 0.533 5.060 4.527 0.000 0.000 0.314 73 F C -0.500 175.057 175.800 -0.404 0.000 1.096 73 F CA -1.435 56.246 58.000 -0.533 0.000 0.953 73 F CB 1.374 39.863 39.000 -0.852 0.000 1.345 73 F HN 0.170 nan 8.300 nan 0.000 0.468 74 V N 1.571 121.546 119.914 0.102 0.000 2.408 74 V HA 0.305 4.425 4.120 0.000 0.000 0.267 74 V C 0.139 176.421 176.094 0.313 0.000 1.047 74 V CA -0.450 61.948 62.300 0.163 0.000 0.937 74 V CB 0.800 32.695 31.823 0.121 0.000 0.999 74 V HN 0.737 nan 8.190 nan 0.000 0.472 75 S N 5.655 121.541 115.700 0.311 0.000 2.562 75 S HA 0.433 4.903 4.470 0.000 0.000 0.275 75 S C -0.217 174.461 174.600 0.130 0.000 1.281 75 S CA -0.778 57.591 58.200 0.282 0.000 1.045 75 S CB 0.577 63.941 63.200 0.273 0.000 0.962 75 S HN 0.580 nan 8.310 nan 0.000 0.503 76 K N 4.410 124.855 120.400 0.075 0.000 2.211 76 K HA 0.502 4.822 4.320 0.000 0.000 0.275 76 K C -2.457 174.155 176.600 0.019 0.000 1.024 76 K CA -2.232 54.079 56.287 0.040 0.000 0.887 76 K CB 0.787 33.301 32.500 0.024 0.000 1.084 76 K HN 0.570 nan 8.250 nan 0.000 0.463 77 P HA 0.264 nan 4.420 nan 0.000 0.303 77 P C -0.873 176.429 177.300 0.003 0.000 1.370 77 P CA -0.892 62.214 63.100 0.010 0.000 0.854 77 P CB 0.627 32.334 31.700 0.010 0.000 0.946 78 K N 3.257 123.657 120.400 0.001 0.000 2.513 78 K HA -0.069 4.251 4.320 0.000 0.000 0.275 78 K C 0.585 177.186 176.600 0.002 0.000 1.025 78 K CA 0.762 57.048 56.287 -0.000 0.000 1.125 78 K CB -0.135 32.365 32.500 -0.000 0.000 0.843 78 K HN 0.539 nan 8.250 nan 0.000 0.486 79 M N -0.131 119.472 119.600 0.004 0.000 2.279 79 M HA 0.101 4.581 4.480 0.000 0.000 0.306 79 M C 1.553 177.862 176.300 0.015 0.000 0.965 79 M CA -0.156 55.149 55.300 0.010 0.000 1.038 79 M CB 0.236 32.846 32.600 0.017 0.000 1.636 79 M HN 0.784 nan 8.290 nan 0.000 0.574 80 E N 1.935 122.137 120.200 0.005 0.000 2.033 80 E HA -0.310 4.040 4.350 0.000 0.000 0.199 80 E C 2.050 178.659 176.600 0.016 0.000 1.011 80 E CA 2.414 58.813 56.400 -0.002 0.000 0.815 80 E CB 0.006 29.700 29.700 -0.010 0.000 0.755 80 E HN 0.542 nan 8.360 nan 0.000 0.451 81 Q N 0.318 120.132 119.800 0.023 0.000 2.030 81 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 81 Q C 1.971 177.994 176.000 0.039 0.000 0.986 81 Q CA 2.275 58.101 55.803 0.039 0.000 0.843 81 Q CB -0.651 28.113 28.738 0.045 0.000 0.904 81 Q HN 0.408 nan 8.270 nan 0.000 0.420 82 A N -0.253 122.579 122.820 0.021 0.000 1.908 82 A HA -0.156 4.164 4.320 0.000 0.000 0.218 82 A C 1.969 179.547 177.584 -0.009 0.000 1.181 82 A CA 1.762 53.796 52.037 -0.005 0.000 0.627 82 A CB -0.588 18.399 19.000 -0.022 0.000 0.818 82 A HN 0.446 nan 8.150 nan 0.000 0.445 83 L N -2.598 118.654 121.223 0.048 0.000 2.470 83 L HA 0.079 4.419 4.340 0.000 0.000 0.219 83 L C 2.104 179.111 176.870 0.229 0.000 1.071 83 L CA 0.569 55.492 54.840 0.139 0.000 0.850 83 L CB -0.082 42.134 42.059 0.261 0.000 1.040 83 L HN 0.395 nan 8.230 nan 0.000 0.475 84 Q N -0.521 119.351 119.800 0.120 0.000 2.164 84 Q HA 0.242 4.582 4.340 0.000 0.000 0.226 84 Q C 0.754 176.802 176.000 0.079 0.000 0.813 84 Q CA 0.029 55.884 55.803 0.086 0.000 0.978 84 Q CB 1.673 30.395 28.738 -0.027 0.000 1.149 84 Q HN 0.405 nan 8.270 nan 0.000 0.489 85 G N 0.426 109.274 108.800 0.080 0.000 3.212 85 G HA2 0.582 4.542 3.960 0.000 0.000 0.188 85 G HA3 0.582 4.542 3.960 0.000 0.000 0.188 85 G C -1.729 173.238 174.900 0.111 0.000 1.254 85 G CA -0.467 44.686 45.100 0.089 0.000 0.957 85 G HN 0.042 nan 8.290 nan 0.000 0.596 86 L N 1.065 122.367 121.223 0.132 0.000 2.356 86 L HA 0.714 5.054 4.340 0.000 0.000 0.277 86 L C 0.035 177.014 176.870 0.182 0.000 0.996 86 L CA -0.319 54.625 54.840 0.174 0.000 0.822 86 L CB 1.905 44.094 42.059 0.216 0.000 1.256 86 L HN 0.713 nan 8.230 nan 0.000 0.413 87 T N 0.815 115.464 114.554 0.158 0.000 2.885 87 T HA 0.675 5.025 4.350 0.000 0.000 0.285 87 T C 0.207 174.950 174.700 0.071 0.000 1.019 87 T CA -0.295 61.875 62.100 0.116 0.000 1.010 87 T CB 1.301 70.198 68.868 0.048 0.000 1.022 87 T HN 0.798 nan 8.240 nan 0.000 0.466 88 S N 1.865 117.538 115.700 -0.045 0.000 2.606 88 S HA 0.240 4.710 4.470 0.000 0.000 0.257 88 S C 0.882 175.421 174.600 -0.102 0.000 1.327 88 S CA -0.762 57.209 58.200 -0.382 0.000 0.984 88 S CB -0.063 62.907 63.200 -0.383 0.000 0.941 88 S HN 0.692 nan 8.310 nan 0.000 0.576 89 F N 1.418 121.257 119.950 -0.184 0.000 2.102 89 F HA -0.064 4.463 4.527 0.000 0.000 0.298 89 F C 2.524 178.317 175.800 -0.011 0.000 1.105 89 F CA 2.224 60.202 58.000 -0.038 0.000 1.239 89 F CB -1.186 37.791 39.000 -0.038 0.000 0.991 89 F HN 0.690 nan 8.300 nan 0.000 0.474 90 T N 0.382 114.967 114.554 0.053 0.000 2.624 90 T HA -0.280 4.070 4.350 0.000 0.000 0.268 90 T C 1.689 176.331 174.700 -0.096 0.000 1.041 90 T CA 2.218 64.315 62.100 -0.005 0.000 1.159 90 T CB -0.417 68.496 68.868 0.075 0.000 0.863 90 T HN 0.445 nan 8.240 nan 0.000 0.434 91 E N 0.228 120.392 120.200 -0.060 0.000 2.158 91 E HA -0.087 4.263 4.350 0.000 0.000 0.191 91 E C 2.092 178.650 176.600 -0.072 0.000 0.982 91 E CA 0.691 57.068 56.400 -0.039 0.000 0.823 91 E CB -0.090 29.615 29.700 0.009 0.000 0.766 91 E HN 0.342 nan 8.360 nan 0.000 0.468 92 D N 0.654 120.989 120.400 -0.109 0.000 2.084 92 D HA -0.159 4.481 4.640 0.000 0.000 0.194 92 D C 1.878 178.088 176.300 -0.149 0.000 0.990 92 D CA 1.129 55.070 54.000 -0.099 0.000 0.826 92 D CB 0.116 40.882 40.800 -0.057 0.000 0.971 92 D HN -0.022 nan 8.370 nan 0.000 0.453 93 M N 0.212 119.622 119.600 -0.316 0.000 2.080 93 M HA -0.114 4.366 4.480 0.000 0.000 0.260 93 M C 2.159 178.383 176.300 -0.127 0.000 1.068 93 M CA 1.263 56.404 55.300 -0.266 0.000 1.109 93 M CB -0.973 31.372 32.600 -0.425 0.000 1.342 93 M HN -0.068 nan 8.290 nan 0.000 0.405 94 K N 0.894 121.230 120.400 -0.106 0.000 2.074 94 K HA -0.126 4.194 4.320 0.000 0.000 0.209 94 K C 2.095 178.674 176.600 -0.036 0.000 1.048 94 K CA 1.952 58.208 56.287 -0.051 0.000 0.926 94 K CB -0.599 31.882 32.500 -0.031 0.000 0.713 94 K HN 0.506 nan 8.250 nan 0.000 0.444 95 S N 0.254 115.929 115.700 -0.041 0.000 2.442 95 S HA -0.147 4.323 4.470 0.000 0.000 0.236 95 S C 1.571 176.153 174.600 -0.029 0.000 1.007 95 S CA 0.905 59.087 58.200 -0.029 0.000 0.965 95 S CB -0.187 62.994 63.200 -0.032 0.000 0.773 95 S HN 0.234 nan 8.310 nan 0.000 0.504 96 R N 0.587 121.066 120.500 -0.035 0.000 2.359 96 R HA 0.348 4.688 4.340 0.000 0.000 0.231 96 R C 1.313 177.603 176.300 -0.016 0.000 0.913 96 R CA 0.330 56.414 56.100 -0.027 0.000 1.075 96 R CB -0.035 30.252 30.300 -0.022 0.000 1.087 96 R HN 0.505 nan 8.270 nan 0.000 0.515 97 G N 1.572 110.363 108.800 -0.016 0.000 2.198 97 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 97 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 97 G C 0.039 174.931 174.900 -0.014 0.000 1.025 97 G CA 0.467 45.562 45.100 -0.008 0.000 0.769 97 G HN 0.211 nan 8.290 nan 0.000 0.507 98 M N -0.152 119.435 119.600 -0.022 0.000 2.644 98 M HA 0.520 5.000 4.480 0.000 0.000 0.316 98 M C 0.063 176.350 176.300 -0.022 0.000 1.200 98 M CA -0.644 54.644 55.300 -0.020 0.000 0.944 98 M CB 1.964 34.558 32.600 -0.011 0.000 1.691 98 M HN -0.017 nan 8.290 nan 0.000 0.471 99 T N 3.183 117.735 114.554 -0.004 0.000 2.727 99 T HA 0.376 4.726 4.350 0.000 0.000 0.298 99 T C -2.418 172.310 174.700 0.047 0.000 0.942 99 T CA -1.139 60.970 62.100 0.016 0.000 0.997 99 T CB 0.071 68.953 68.868 0.023 0.000 0.917 99 T HN 0.366 nan 8.240 nan 0.000 0.487 100 P HA 0.511 nan 4.420 nan 0.000 0.278 100 P C -0.091 177.317 177.300 0.180 0.000 1.238 100 P CA -0.162 63.026 63.100 0.147 0.000 0.794 100 P CB 1.330 33.083 31.700 0.088 0.000 0.955 101 G N 0.211 109.152 108.800 0.236 0.000 2.649 101 G HA2 0.587 4.547 3.960 0.000 0.000 0.290 101 G HA3 0.587 4.547 3.960 0.000 0.000 0.290 101 G C -1.690 173.262 174.900 0.087 0.000 1.426 101 G CA -0.514 44.669 45.100 0.137 0.000 0.794 101 G HN 0.435 nan 8.290 nan 0.000 0.483 102 S N -1.010 114.709 115.700 0.031 0.000 2.546 102 S HA 0.713 5.183 4.470 0.000 0.000 0.274 102 S C -0.683 173.906 174.600 -0.018 0.000 1.121 102 S CA -0.733 57.447 58.200 -0.034 0.000 0.887 102 S CB 2.415 65.591 63.200 -0.040 0.000 1.094 102 S HN 0.676 nan 8.310 nan 0.000 0.474 103 R N 1.462 121.932 120.500 -0.049 0.000 2.480 103 R HA 0.541 4.881 4.340 0.000 0.000 0.306 103 R C -1.312 174.952 176.300 -0.060 0.000 0.958 103 R CA -0.739 55.339 56.100 -0.037 0.000 0.861 103 R CB 0.875 31.150 30.300 -0.041 0.000 1.171 103 R HN 0.585 nan 8.270 nan 0.000 0.445 104 L N 5.059 126.255 121.223 -0.044 0.000 2.416 104 L HA 0.229 4.569 4.340 0.000 0.000 0.272 104 L C 0.300 177.118 176.870 -0.087 0.000 1.161 104 L CA 0.709 55.495 54.840 -0.091 0.000 0.845 104 L CB 0.843 42.847 42.059 -0.092 0.000 1.119 104 L HN 0.832 nan 8.230 nan 0.000 0.464 105 I N 1.964 122.468 120.570 -0.111 0.000 3.039 105 I HA 0.225 4.395 4.170 0.000 0.000 0.270 105 I C -0.246 175.820 176.117 -0.085 0.000 1.150 105 I CA 0.321 61.567 61.300 -0.089 0.000 1.448 105 I CB 0.359 38.302 38.000 -0.095 0.000 1.197 105 I HN 0.708 nan 8.210 nan 0.000 0.450 106 D N -1.190 119.142 120.400 -0.113 0.000 2.836 106 D HA 0.225 4.865 4.640 0.000 0.000 0.215 106 D C -1.557 174.672 176.300 -0.118 0.000 1.255 106 D CA -0.436 53.506 54.000 -0.097 0.000 0.822 106 D CB 1.358 42.102 40.800 -0.094 0.000 1.656 106 D HN -0.008 nan 8.370 nan 0.000 0.511 107 Y N 2.714 122.884 120.300 -0.216 0.000 2.409 107 Y HA 0.630 5.180 4.550 0.000 0.000 0.343 107 Y C -1.391 174.458 175.900 -0.084 0.000 0.973 107 Y CA -0.435 57.527 58.100 -0.231 0.000 1.064 107 Y CB 1.791 40.054 38.460 -0.328 0.000 1.207 107 Y HN 0.428 nan 8.280 nan 0.000 0.452 108 Q N 5.397 124.599 119.800 -0.996 0.000 2.281 108 Q HA 0.368 4.708 4.340 0.000 0.000 0.263 108 Q C -2.292 173.266 176.000 -0.736 0.000 0.989 108 Q CA -0.972 54.444 55.803 -0.645 0.000 0.852 108 Q CB 2.109 30.659 28.738 -0.313 0.000 1.337 108 Q HN 0.791 nan 8.270 nan 0.000 0.418 109 L N 6.004 126.943 121.223 -0.474 0.000 2.257 109 L HA 0.576 4.916 4.340 0.000 0.000 0.290 109 L C -0.902 175.883 176.870 -0.143 0.000 1.044 109 L CA -0.189 54.514 54.840 -0.229 0.000 0.810 109 L CB 0.857 42.883 42.059 -0.056 0.000 1.193 109 L HN 0.602 nan 8.230 nan 0.000 0.425 110 I N 0.118 120.627 120.570 -0.102 0.000 2.910 110 I HA 0.607 4.777 4.170 0.000 0.000 0.310 110 I C -0.554 175.536 176.117 -0.044 0.000 1.043 110 I CA -0.950 60.315 61.300 -0.059 0.000 1.053 110 I CB 1.522 39.510 38.000 -0.020 0.000 1.242 110 I HN 0.315 nan 8.210 nan 0.000 0.452 111 D N 2.752 123.127 120.400 -0.041 0.000 2.399 111 D HA 0.168 4.808 4.640 0.000 0.000 0.241 111 D C -0.168 176.125 176.300 -0.013 0.000 1.133 111 D CA 0.175 54.147 54.000 -0.047 0.000 0.890 111 D CB 1.288 42.056 40.800 -0.055 0.000 1.201 111 D HN 0.529 nan 8.370 nan 0.000 0.432 112 S N 0.183 115.869 115.700 -0.023 0.000 2.562 112 S HA 0.282 4.752 4.470 0.000 0.000 0.281 112 S C 0.397 175.090 174.600 0.154 0.000 1.333 112 S CA -0.472 57.761 58.200 0.056 0.000 1.052 112 S CB 0.447 63.693 63.200 0.077 0.000 0.884 112 S HN 0.506 nan 8.310 nan 0.000 0.506 113 T N 0.410 115.064 114.554 0.167 0.000 2.945 113 T HA 0.432 4.782 4.350 0.000 0.000 0.286 113 T C 0.887 175.594 174.700 0.013 0.000 1.025 113 T CA -0.930 61.271 62.100 0.168 0.000 1.039 113 T CB 1.166 70.053 68.868 0.032 0.000 1.068 113 T HN 0.561 nan 8.240 nan 0.000 0.497 114 E N 0.288 120.329 120.200 -0.265 0.000 2.085 114 E HA -0.204 4.146 4.350 0.000 0.000 0.194 114 E C 1.920 178.392 176.600 -0.213 0.000 0.994 114 E CA 1.243 57.375 56.400 -0.448 0.000 0.801 114 E CB 0.024 29.473 29.700 -0.418 0.000 0.743 114 E HN 0.823 nan 8.360 nan 0.000 0.453 115 E N 0.469 120.581 120.200 -0.147 0.000 2.077 115 E HA -0.204 4.146 4.350 0.000 0.000 0.193 115 E C 2.099 178.608 176.600 -0.150 0.000 0.989 115 E CA 0.668 56.990 56.400 -0.131 0.000 0.800 115 E CB 0.071 29.704 29.700 -0.113 0.000 0.746 115 E HN 0.102 nan 8.360 nan 0.000 0.452 116 L N 0.778 121.915 121.223 -0.143 0.000 2.056 116 L HA -0.046 4.294 4.340 0.000 0.000 0.207 116 L C 2.312 179.119 176.870 -0.106 0.000 1.078 116 L CA 1.948 56.686 54.840 -0.169 0.000 0.749 116 L CB -0.918 41.045 42.059 -0.160 0.000 0.901 116 L HN 0.104 nan 8.230 nan 0.000 0.433 117 A N -0.855 121.937 122.820 -0.047 0.000 1.933 117 A HA -0.119 4.201 4.320 0.000 0.000 0.218 117 A C 2.424 179.983 177.584 -0.041 0.000 1.175 117 A CA 1.714 53.746 52.037 -0.008 0.000 0.628 117 A CB -0.924 18.105 19.000 0.048 0.000 0.814 117 A HN 0.485 nan 8.150 nan 0.000 0.444 118 A N -0.119 122.654 122.820 -0.080 0.000 1.930 118 A HA -0.025 4.295 4.320 0.000 0.000 0.217 118 A C 2.090 179.630 177.584 -0.074 0.000 1.175 118 A CA 1.413 53.407 52.037 -0.071 0.000 0.627 118 A CB -0.550 18.399 19.000 -0.085 0.000 0.815 118 A HN 0.489 nan 8.150 nan 0.000 0.443 119 I N -0.831 119.661 120.570 -0.130 0.000 2.179 119 I HA -0.209 3.961 4.170 0.000 0.000 0.242 119 I C 1.920 177.969 176.117 -0.113 0.000 1.088 119 I CA 0.888 62.081 61.300 -0.178 0.000 1.357 119 I CB -0.179 37.584 38.000 -0.396 0.000 1.051 119 I HN 0.195 nan 8.210 nan 0.000 0.409 120 L N 0.283 121.451 121.223 -0.090 0.000 2.418 120 L HA 0.174 4.514 4.340 0.000 0.000 0.218 120 L C 1.803 178.681 176.870 0.013 0.000 1.125 120 L CA 1.068 55.881 54.840 -0.044 0.000 0.835 120 L CB -1.317 40.733 42.059 -0.014 0.000 0.953 120 L HN 0.426 nan 8.230 nan 0.000 0.454 121 G N -0.662 108.150 108.800 0.020 0.000 2.203 121 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 121 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 121 G C 0.696 175.629 174.900 0.054 0.000 1.012 121 G CA 0.619 45.746 45.100 0.045 0.000 0.749 121 G HN 0.549 nan 8.290 nan 0.000 0.512 122 C N -0.753 118.578 119.300 0.051 0.000 2.596 122 C HA 0.947 5.407 4.460 0.000 0.000 0.372 122 C C 1.533 176.567 174.990 0.072 0.000 1.881 122 C CA -0.303 58.756 59.018 0.067 0.000 1.902 122 C CB 0.810 28.594 27.740 0.074 0.000 1.922 122 C HN 1.335 nan 8.230 nan 0.000 0.495 123 G N -0.432 108.415 108.800 0.078 0.000 2.415 123 G HA2 0.497 4.457 3.960 0.000 0.000 0.269 123 G HA3 0.497 4.457 3.960 0.000 0.000 0.269 123 G C -1.262 173.706 174.900 0.113 0.000 1.209 123 G CA -0.002 45.147 45.100 0.081 0.000 0.835 123 G HN 1.062 nan 8.290 nan 0.000 0.534 124 H N 1.877 120.950 119.070 0.006 0.000 2.906 124 H HA 0.516 5.072 4.556 0.000 0.000 0.324 124 H C -1.998 173.329 175.328 -0.002 0.000 0.973 124 H CA -1.242 54.805 56.048 -0.002 0.000 1.321 124 H CB 1.475 31.232 29.762 -0.008 0.000 1.535 124 H HN 0.500 nan 8.280 nan 0.000 0.518 125 P HA 0.485 nan 4.420 nan 0.000 0.287 125 P C -1.177 176.039 177.300 -0.140 0.000 1.270 125 P CA -0.666 62.222 63.100 -0.353 0.000 0.844 125 P CB 1.923 33.434 31.700 -0.315 0.000 1.068 126 S N -0.402 115.231 115.700 -0.111 0.000 2.661 126 S HA 0.546 5.016 4.470 0.000 0.000 0.268 126 S C -0.845 173.726 174.600 -0.048 0.000 1.162 126 S CA -0.848 57.324 58.200 -0.047 0.000 0.817 126 S CB 0.856 64.063 63.200 0.012 0.000 1.141 126 S HN 0.305 nan 8.310 nan 0.000 0.477 127 S N 0.350 116.026 115.700 -0.040 0.000 2.508 127 S HA 0.689 5.159 4.470 0.000 0.000 0.284 127 S C -0.663 173.935 174.600 -0.003 0.000 1.192 127 S CA -0.663 57.498 58.200 -0.064 0.000 1.070 127 S CB 0.001 63.088 63.200 -0.188 0.000 1.004 127 S HN 0.529 nan 8.310 nan 0.000 0.493 128 I N 3.476 124.036 120.570 -0.017 0.000 2.466 128 I HA 0.292 4.462 4.170 0.000 0.000 0.289 128 I C -0.310 175.801 176.117 -0.009 0.000 1.026 128 I CA -0.829 60.488 61.300 0.029 0.000 1.078 128 I CB 1.445 39.517 38.000 0.121 0.000 1.249 128 I HN 0.538 nan 8.210 nan 0.000 0.429 129 H N 5.488 124.666 119.070 0.180 0.000 2.848 129 H HA 0.190 4.746 4.556 0.000 0.000 0.341 129 H C -0.370 174.953 175.328 -0.008 0.000 1.060 129 H CA 0.182 56.313 56.048 0.139 0.000 1.444 129 H CB 1.141 31.080 29.762 0.294 0.000 1.446 129 H HN 0.383 nan 8.280 nan 0.000 0.583 130 K N 4.266 124.625 120.400 -0.068 0.000 2.483 130 K HA 0.357 4.677 4.320 0.000 0.000 0.256 130 K C -1.137 175.347 176.600 -0.193 0.000 0.961 130 K CA -0.580 55.551 56.287 -0.260 0.000 0.873 130 K CB 0.543 32.837 32.500 -0.344 0.000 1.107 130 K HN 0.465 nan 8.250 nan 0.000 0.432 131 I N 3.388 123.880 120.570 -0.130 0.000 2.382 131 I HA 0.206 4.376 4.170 0.000 0.000 0.286 131 I C -0.495 175.523 176.117 -0.164 0.000 1.002 131 I CA -0.554 60.678 61.300 -0.114 0.000 1.135 131 I CB 2.138 40.108 38.000 -0.050 0.000 1.288 131 I HN 0.431 nan 8.210 nan 0.000 0.448 132 T N 6.287 120.731 114.554 -0.182 0.000 2.772 132 T HA 0.608 4.958 4.350 0.000 0.000 0.288 132 T C -0.209 174.387 174.700 -0.173 0.000 0.994 132 T CA -0.744 61.258 62.100 -0.164 0.000 0.951 132 T CB 0.810 69.594 68.868 -0.139 0.000 0.933 132 T HN 0.443 nan 8.240 nan 0.000 0.447 133 R N 1.398 121.792 120.500 -0.176 0.000 2.744 133 R HA 0.643 4.983 4.340 0.000 0.000 0.279 133 R C -1.008 175.168 176.300 -0.206 0.000 0.977 133 R CA -0.903 55.089 56.100 -0.179 0.000 0.906 133 R CB 1.844 32.037 30.300 -0.178 0.000 1.197 133 R HN 0.378 nan 8.270 nan 0.000 0.463 134 V N 3.718 123.522 119.914 -0.183 0.000 2.455 134 V HA 0.255 4.375 4.120 0.000 0.000 0.273 134 V C 0.152 176.083 176.094 -0.271 0.000 1.045 134 V CA -0.474 61.702 62.300 -0.207 0.000 0.976 134 V CB 0.608 32.350 31.823 -0.136 0.000 0.993 134 V HN 0.491 nan 8.190 nan 0.000 0.475 135 R N 4.690 124.932 120.500 -0.431 0.000 2.254 135 R HA 0.580 4.920 4.340 0.000 0.000 0.318 135 R C -0.900 175.220 176.300 -0.301 0.000 1.031 135 R CA -0.815 54.878 56.100 -0.679 0.000 0.905 135 R CB 0.918 30.247 30.300 -1.618 0.000 1.050 135 R HN 0.410 nan 8.270 nan 0.000 0.456 136 L N 1.490 122.693 121.223 -0.033 0.000 2.325 136 L HA 0.666 5.006 4.340 0.000 0.000 0.278 136 L C 0.069 177.116 176.870 0.295 0.000 1.023 136 L CA -0.607 54.305 54.840 0.120 0.000 0.811 136 L CB 1.826 43.929 42.059 0.074 0.000 1.249 136 L HN 0.736 nan 8.230 nan 0.000 0.431 137 A N 2.090 125.036 122.820 0.211 0.000 2.335 137 A HA 0.630 4.950 4.320 0.000 0.000 0.304 137 A C -0.046 177.594 177.584 0.093 0.000 1.118 137 A CA -0.521 51.607 52.037 0.152 0.000 0.757 137 A CB 0.420 19.501 19.000 0.135 0.000 1.188 137 A HN 0.758 nan 8.150 nan 0.000 0.460 138 N N 2.134 120.874 118.700 0.066 0.000 2.721 138 N HA -0.172 4.568 4.740 0.000 0.000 0.249 138 N C -0.330 175.231 175.510 0.084 0.000 1.072 138 N CA 1.622 54.697 53.050 0.042 0.000 0.710 138 N CB -0.798 37.691 38.487 0.003 0.000 0.993 138 N HN 0.822 nan 8.380 nan 0.000 0.547 139 D N -2.111 118.351 120.400 0.103 0.000 3.077 139 D HA -0.203 4.437 4.640 0.000 0.000 0.212 139 D C -0.199 176.148 176.300 0.079 0.000 1.125 139 D CA 1.124 55.189 54.000 0.108 0.000 0.970 139 D CB -1.135 39.767 40.800 0.171 0.000 1.110 139 D HN 0.577 nan 8.370 nan 0.000 0.419 140 I N 0.314 120.927 120.570 0.072 0.000 2.466 140 I HA 0.271 4.441 4.170 0.000 0.000 0.289 140 I C -2.319 173.827 176.117 0.049 0.000 1.026 140 I CA -2.025 59.307 61.300 0.054 0.000 1.078 140 I CB 2.284 40.318 38.000 0.056 0.000 1.249 140 I HN -0.372 nan 8.210 nan 0.000 0.429 141 P HA -0.016 nan 4.420 nan 0.000 0.263 141 P C 0.044 177.348 177.300 0.006 0.000 1.175 141 P CA 0.239 63.333 63.100 -0.010 0.000 0.761 141 P CB 0.558 32.240 31.700 -0.029 0.000 0.794 142 M N 3.539 123.128 119.600 -0.019 0.000 2.447 142 M HA 0.458 4.938 4.480 0.000 0.000 0.255 142 M C -0.321 175.872 176.300 -0.178 0.000 1.289 142 M CA 0.663 55.970 55.300 0.012 0.000 1.128 142 M CB 0.564 33.281 32.600 0.194 0.000 1.540 142 M HN 0.298 nan 8.290 nan 0.000 0.557 143 A N 0.070 122.679 122.820 -0.353 0.000 2.608 143 A HA 0.694 5.014 4.320 0.000 0.000 0.292 143 A C -1.627 175.691 177.584 -0.444 0.000 1.066 143 A CA -0.697 50.982 52.037 -0.597 0.000 0.676 143 A CB 0.892 19.090 19.000 -1.336 0.000 1.277 143 A HN 0.229 nan 8.150 nan 0.000 0.413 144 I N 1.097 121.450 120.570 -0.362 0.000 2.406 144 I HA 0.485 4.655 4.170 0.000 0.000 0.290 144 I C -0.069 175.893 176.117 -0.258 0.000 0.999 144 I CA -0.166 60.974 61.300 -0.266 0.000 1.124 144 I CB 1.880 39.778 38.000 -0.170 0.000 1.289 144 I HN 0.778 nan 8.210 nan 0.000 0.441 145 E N 4.857 124.910 120.200 -0.245 0.000 2.234 145 E HA 0.451 4.801 4.350 0.000 0.000 0.266 145 E C -1.493 175.019 176.600 -0.148 0.000 0.877 145 E CA -0.456 55.825 56.400 -0.199 0.000 0.758 145 E CB 1.936 31.491 29.700 -0.241 0.000 1.170 145 E HN 0.489 nan 8.360 nan 0.000 0.415 146 S N 2.677 118.310 115.700 -0.110 0.000 2.530 146 S HA 0.450 4.920 4.470 0.000 0.000 0.322 146 S C -1.162 173.384 174.600 -0.089 0.000 1.085 146 S CA -0.522 57.613 58.200 -0.108 0.000 1.096 146 S CB 0.815 63.969 63.200 -0.076 0.000 0.988 146 S HN 0.517 nan 8.310 nan 0.000 0.466 147 S N 3.788 119.420 115.700 -0.113 0.000 2.526 147 S HA 0.624 5.094 4.470 0.000 0.000 0.293 147 S C -1.295 173.245 174.600 -0.099 0.000 1.092 147 S CA -0.833 57.342 58.200 -0.041 0.000 0.980 147 S CB 0.903 64.118 63.200 0.026 0.000 1.048 147 S HN 0.761 nan 8.310 nan 0.000 0.483 148 H N 1.270 120.388 119.070 0.080 0.000 2.476 148 H HA 0.655 5.212 4.556 0.000 0.000 0.328 148 H C -0.660 174.750 175.328 0.136 0.000 1.073 148 H CA -0.438 55.678 56.048 0.113 0.000 1.229 148 H CB 1.057 30.884 29.762 0.108 0.000 1.432 148 H HN 0.568 nan 8.280 nan 0.000 0.477 149 I N 4.923 125.667 120.570 0.289 0.000 2.478 149 I HA 0.258 4.428 4.170 0.000 0.000 0.287 149 I C -2.512 173.780 176.117 0.291 0.000 1.042 149 I CA -2.449 59.031 61.300 0.300 0.000 1.067 149 I CB 2.451 40.658 38.000 0.346 0.000 1.233 149 I HN 0.365 nan 8.210 nan 0.000 0.431 150 P HA -0.030 nan 4.420 nan 0.000 0.261 150 P C 0.525 177.926 177.300 0.167 0.000 1.183 150 P CA 0.184 63.385 63.100 0.168 0.000 0.761 150 P CB 0.389 32.180 31.700 0.152 0.000 0.785 151 F N 4.699 124.610 119.950 -0.065 0.000 2.063 151 F HA -0.334 4.193 4.527 0.000 0.000 0.298 151 F C 2.442 178.280 175.800 0.064 0.000 1.109 151 F CA 2.800 60.726 58.000 -0.124 0.000 1.212 151 F CB -0.880 38.010 39.000 -0.185 0.000 0.973 151 F HN 0.379 nan 8.300 nan 0.000 0.480 152 E N 0.021 120.343 120.200 0.203 0.000 2.273 152 E HA -0.204 4.146 4.350 0.000 0.000 0.198 152 E C 1.699 178.376 176.600 0.129 0.000 1.002 152 E CA 1.660 58.164 56.400 0.174 0.000 0.828 152 E CB -0.994 28.826 29.700 0.200 0.000 0.747 152 E HN 0.384 nan 8.360 nan 0.000 0.491 153 L N -1.669 119.600 121.223 0.076 0.000 2.567 153 L HA 0.518 4.858 4.340 0.000 0.000 0.225 153 L C 2.179 178.993 176.870 -0.093 0.000 1.119 153 L CA 1.129 56.026 54.840 0.095 0.000 0.871 153 L CB 0.482 42.620 42.059 0.132 0.000 1.036 153 L HN 0.431 nan 8.230 nan 0.000 0.459 154 A N -2.466 120.123 122.820 -0.386 0.000 2.027 154 A HA 0.635 4.955 4.320 0.000 0.000 0.196 154 A C 1.213 178.082 177.584 -1.192 0.000 1.573 154 A CA 0.627 52.273 52.037 -0.650 0.000 1.097 154 A CB -0.104 18.764 19.000 -0.219 0.000 1.196 154 A HN 0.362 nan 8.150 nan 0.000 0.462 155 G N -0.013 108.141 108.800 -1.077 0.000 2.584 155 G HA2 -0.162 3.798 3.960 0.000 0.000 0.229 155 G HA3 -0.162 3.798 3.960 0.000 0.000 0.229 155 G C -0.505 173.974 174.900 -0.703 0.000 1.320 155 G CA -0.061 44.452 45.100 -0.978 0.000 0.891 155 G HN 0.560 nan 8.290 nan 0.000 0.573 156 E N -0.179 119.879 120.200 -0.235 0.000 2.313 156 E HA 0.513 4.863 4.350 0.000 0.000 0.276 156 E C -0.022 176.421 176.600 -0.262 0.000 1.031 156 E CA -0.124 56.293 56.400 0.029 0.000 0.857 156 E CB 0.908 30.713 29.700 0.175 0.000 1.040 156 E HN 0.431 nan 8.360 nan 0.000 0.408 157 L N 3.379 124.436 121.223 -0.276 0.000 2.365 157 L HA 0.393 4.733 4.340 0.000 0.000 0.273 157 L C -0.209 176.358 176.870 -0.504 0.000 1.000 157 L CA -0.849 53.639 54.840 -0.587 0.000 0.819 157 L CB 1.349 42.963 42.059 -0.742 0.000 1.284 157 L HN 0.607 nan 8.230 nan 0.000 0.418 158 N N -0.026 118.386 118.700 -0.480 0.000 3.091 158 N HA 0.418 5.158 4.740 0.000 0.000 0.329 158 N C 0.538 175.464 175.510 -0.973 0.000 1.430 158 N CA -0.182 52.527 53.050 -0.569 0.000 0.755 158 N CB 0.394 38.724 38.487 -0.261 0.000 1.626 158 N HN 0.387 nan 8.380 nan 0.000 0.614 159 E N -0.620 119.305 120.200 -0.458 0.000 2.268 159 E HA -0.137 4.213 4.350 0.000 0.000 0.195 159 E C 1.652 178.078 176.600 -0.290 0.000 0.995 159 E CA 1.558 57.816 56.400 -0.237 0.000 0.836 159 E CB -1.207 28.482 29.700 -0.017 0.000 0.763 159 E HN 0.666 nan 8.360 nan 0.000 0.491 160 S N -0.200 115.260 115.700 -0.401 0.000 2.383 160 S HA -0.180 4.290 4.470 0.000 0.000 0.227 160 S C 1.984 176.323 174.600 -0.435 0.000 1.026 160 S CA 1.375 59.346 58.200 -0.383 0.000 0.981 160 S CB -0.567 62.379 63.200 -0.424 0.000 0.818 160 S HN 0.791 nan 8.310 nan 0.000 0.472 161 H N 0.932 119.730 119.070 -0.452 0.000 2.321 161 H HA 0.079 4.635 4.556 0.000 0.000 0.300 161 H C 1.730 176.911 175.328 -0.244 0.000 1.087 161 H CA 1.912 57.694 56.048 -0.443 0.000 1.319 161 H CB -0.459 28.872 29.762 -0.718 0.000 1.379 161 H HN 0.421 nan 8.280 nan 0.000 0.501 162 F N 0.624 120.546 119.950 -0.047 0.000 2.216 162 F HA -0.104 4.423 4.527 0.000 0.000 0.300 162 F C 2.053 177.827 175.800 -0.043 0.000 1.085 162 F CA 0.969 58.934 58.000 -0.058 0.000 1.326 162 F CB -0.682 38.269 39.000 -0.082 0.000 1.027 162 F HN 0.120 nan 8.300 nan 0.000 0.497 163 Q N -0.706 119.152 119.800 0.096 0.000 2.403 163 Q HA 0.126 4.466 4.340 0.000 0.000 0.203 163 Q C 0.771 176.797 176.000 0.044 0.000 0.932 163 Q CA 0.058 55.895 55.803 0.056 0.000 0.945 163 Q CB 0.295 29.046 28.738 0.023 0.000 1.045 163 Q HN 0.180 nan 8.270 nan 0.000 0.511 164 S N -1.829 113.899 115.700 0.047 0.000 2.894 164 S HA 0.461 4.931 4.470 0.000 0.000 0.298 164 S C -0.833 173.827 174.600 0.100 0.000 1.054 164 S CA -0.748 57.487 58.200 0.058 0.000 0.903 164 S CB 1.339 64.555 63.200 0.026 0.000 1.356 164 S HN 0.054 nan 8.310 nan 0.000 0.626 165 S N 0.768 116.537 115.700 0.116 0.000 2.422 165 S HA 0.346 4.816 4.470 0.000 0.000 0.298 165 S C 0.842 175.562 174.600 0.200 0.000 1.118 165 S CA -0.506 57.784 58.200 0.150 0.000 1.083 165 S CB -0.088 63.199 63.200 0.144 0.000 0.971 165 S HN 0.456 nan 8.310 nan 0.000 0.478 166 I N 5.630 126.339 120.570 0.233 0.000 2.315 166 I HA -0.068 4.102 4.170 0.000 0.000 0.248 166 I C 1.660 178.005 176.117 0.381 0.000 1.117 166 I CA 1.409 62.883 61.300 0.290 0.000 1.404 166 I CB -0.472 37.699 38.000 0.284 0.000 1.071 166 I HN 0.821 nan 8.210 nan 0.000 0.419 167 Y N 0.418 120.821 120.300 0.172 0.000 2.114 167 Y HA -0.370 4.180 4.550 0.000 0.000 0.282 167 Y C 2.440 178.370 175.900 0.049 0.000 1.165 167 Y CA 1.039 59.216 58.100 0.128 0.000 1.148 167 Y CB -0.271 38.291 38.460 0.170 0.000 0.972 167 Y HN 0.193 nan 8.280 nan 0.000 0.504 168 D N -1.119 119.430 120.400 0.248 0.000 2.097 168 D HA -0.208 4.432 4.640 0.000 0.000 0.195 168 D C 1.861 178.225 176.300 0.106 0.000 0.989 168 D CA 1.735 55.822 54.000 0.145 0.000 0.827 168 D CB -0.596 40.286 40.800 0.137 0.000 0.966 168 D HN 0.411 nan 8.370 nan 0.000 0.456 169 H N 0.412 119.523 119.070 0.068 0.000 2.353 169 H HA -0.109 4.447 4.556 0.000 0.000 0.298 169 H C 1.980 177.302 175.328 -0.011 0.000 1.103 169 H CA 1.399 57.471 56.048 0.040 0.000 1.293 169 H CB -0.208 29.567 29.762 0.022 0.000 1.372 169 H HN 0.027 nan 8.280 nan 0.000 0.501 170 I N 1.045 121.506 120.570 -0.181 0.000 2.179 170 I HA -0.196 3.974 4.170 0.000 0.000 0.242 170 I C 2.198 178.125 176.117 -0.316 0.000 1.088 170 I CA 1.448 62.535 61.300 -0.356 0.000 1.357 170 I CB -1.081 36.568 38.000 -0.584 0.000 1.051 170 I HN 0.502 nan 8.210 nan 0.000 0.409 171 E N 0.312 120.374 120.200 -0.230 0.000 2.077 171 E HA -0.210 4.140 4.350 0.000 0.000 0.193 171 E C 2.331 178.860 176.600 -0.117 0.000 0.989 171 E CA 0.986 57.294 56.400 -0.153 0.000 0.800 171 E CB -0.081 29.570 29.700 -0.081 0.000 0.746 171 E HN 0.481 nan 8.360 nan 0.000 0.452 172 R N -0.098 120.339 120.500 -0.105 0.000 2.066 172 R HA -0.143 4.197 4.340 0.000 0.000 0.232 172 R C 2.331 178.565 176.300 -0.112 0.000 1.131 172 R CA 1.301 57.352 56.100 -0.081 0.000 0.955 172 R CB -0.493 29.788 30.300 -0.031 0.000 0.851 172 R HN 0.259 nan 8.270 nan 0.000 0.432 173 Y N 1.773 121.866 120.300 -0.344 0.000 2.181 173 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 173 Y C 1.793 177.565 175.900 -0.213 0.000 1.146 173 Y CA 1.557 59.455 58.100 -0.335 0.000 1.164 173 Y CB 0.054 38.160 38.460 -0.589 0.000 0.982 173 Y HN 0.044 nan 8.280 nan 0.000 0.515 174 N N -0.711 117.915 118.700 -0.124 0.000 2.373 174 N HA -0.026 4.714 4.740 0.000 0.000 0.181 174 N C 0.168 175.602 175.510 -0.127 0.000 1.082 174 N CA 1.014 53.988 53.050 -0.127 0.000 0.885 174 N CB 0.361 38.802 38.487 -0.076 0.000 0.977 174 N HN 0.089 nan 8.380 nan 0.000 0.462 175 S N 0.607 116.233 115.700 -0.122 0.000 3.614 175 S HA -0.170 4.300 4.470 0.000 0.000 0.360 175 S C -0.226 174.333 174.600 -0.068 0.000 1.023 175 S CA 0.505 58.651 58.200 -0.090 0.000 1.114 175 S CB -1.358 61.789 63.200 -0.088 0.000 0.907 175 S HN 0.344 nan 8.310 nan 0.000 0.470 176 I N 0.282 120.808 120.570 -0.073 0.000 2.644 176 I HA 0.376 4.546 4.170 0.000 0.000 0.291 176 I C -2.562 173.519 176.117 -0.061 0.000 1.180 176 I CA -2.382 58.886 61.300 -0.053 0.000 1.040 176 I CB 2.500 40.475 38.000 -0.042 0.000 1.255 176 I HN -0.126 nan 8.210 nan 0.000 0.422 177 P HA 0.276 nan 4.420 nan 0.000 0.272 177 P C -0.566 176.722 177.300 -0.020 0.000 1.230 177 P CA -0.180 62.907 63.100 -0.022 0.000 0.788 177 P CB 0.601 32.306 31.700 0.007 0.000 0.949 178 I N 0.869 121.427 120.570 -0.020 0.000 2.496 178 I HA 0.015 4.185 4.170 0.000 0.000 0.285 178 I C 1.582 177.757 176.117 0.097 0.000 1.080 178 I CA 0.672 61.992 61.300 0.034 0.000 1.404 178 I CB 0.814 38.807 38.000 -0.012 0.000 1.403 178 I HN 0.397 nan 8.210 nan 0.000 0.539 179 S N 6.200 121.988 115.700 0.146 0.000 2.620 179 S HA 0.265 4.735 4.470 0.000 0.000 0.234 179 S C 0.453 175.139 174.600 0.144 0.000 1.064 179 S CA -0.001 58.276 58.200 0.129 0.000 0.920 179 S CB 0.334 63.608 63.200 0.124 0.000 0.826 179 S HN 0.785 nan 8.310 nan 0.000 0.557 180 R N -0.621 119.998 120.500 0.198 0.000 2.741 180 R HA 0.744 5.084 4.340 0.000 0.000 0.276 180 R C -1.838 174.628 176.300 0.276 0.000 1.028 180 R CA -0.676 55.543 56.100 0.198 0.000 0.865 180 R CB 0.673 31.053 30.300 0.133 0.000 1.268 180 R HN 0.248 nan 8.270 nan 0.000 0.475 181 A N 0.961 123.926 122.820 0.243 0.000 2.572 181 A HA 0.615 4.935 4.320 0.000 0.000 0.295 181 A C -1.565 176.145 177.584 0.210 0.000 1.072 181 A CA -0.901 51.280 52.037 0.240 0.000 0.691 181 A CB 2.148 21.258 19.000 0.183 0.000 1.291 181 A HN 0.724 nan 8.150 nan 0.000 0.404 182 K N 1.141 121.668 120.400 0.212 0.000 2.185 182 K HA 0.552 4.872 4.320 0.000 0.000 0.269 182 K C -0.595 176.055 176.600 0.084 0.000 0.987 182 K CA -0.189 56.185 56.287 0.145 0.000 0.865 182 K CB 1.060 33.663 32.500 0.172 0.000 1.090 182 K HN 0.740 nan 8.250 nan 0.000 0.450 183 Q N 2.779 122.602 119.800 0.039 0.000 2.356 183 Q HA 0.259 4.599 4.340 0.000 0.000 0.270 183 Q C -1.539 174.413 176.000 -0.081 0.000 1.058 183 Q CA -0.667 55.122 55.803 -0.023 0.000 0.802 183 Q CB 1.916 30.632 28.738 -0.036 0.000 1.303 183 Q HN 0.618 nan 8.270 nan 0.000 0.444 184 E N 3.313 123.459 120.200 -0.090 0.000 2.210 184 E HA 0.492 4.842 4.350 0.000 0.000 0.266 184 E C -1.185 175.327 176.600 -0.146 0.000 0.883 184 E CA -0.610 55.730 56.400 -0.100 0.000 0.761 184 E CB 1.764 31.439 29.700 -0.042 0.000 1.156 184 E HN 0.475 nan 8.360 nan 0.000 0.412 185 L N 2.465 123.581 121.223 -0.178 0.000 2.385 185 L HA 0.532 4.872 4.340 0.000 0.000 0.273 185 L C -0.497 176.311 176.870 -0.104 0.000 0.990 185 L CA -0.549 54.179 54.840 -0.186 0.000 0.821 185 L CB 2.001 43.867 42.059 -0.322 0.000 1.279 185 L HN 0.611 nan 8.230 nan 0.000 0.412 186 E N 5.100 125.262 120.200 -0.063 0.000 2.304 186 E HA 0.449 4.799 4.350 0.000 0.000 0.277 186 E C -2.744 173.851 176.600 -0.008 0.000 0.898 186 E CA -1.648 54.734 56.400 -0.030 0.000 0.764 186 E CB 3.340 33.028 29.700 -0.020 0.000 1.216 186 E HN 0.219 nan 8.360 nan 0.000 0.419 187 P HA 0.182 nan 4.420 nan 0.000 0.278 187 P C -0.868 176.442 177.300 0.017 0.000 1.238 187 P CA -0.248 62.862 63.100 0.016 0.000 0.794 187 P CB 1.793 33.502 31.700 0.015 0.000 0.955 188 S N 0.523 116.238 115.700 0.024 0.000 2.790 188 S HA 0.767 5.237 4.470 0.000 0.000 0.292 188 S C -1.734 172.880 174.600 0.023 0.000 1.197 188 S CA -0.581 57.631 58.200 0.020 0.000 0.851 188 S CB 0.942 64.153 63.200 0.018 0.000 1.217 188 S HN 0.565 nan 8.310 nan 0.000 0.526 189 A N 0.884 123.715 122.820 0.018 0.000 2.343 189 A HA 0.829 5.149 4.320 0.000 0.000 0.316 189 A C -0.060 177.533 177.584 0.014 0.000 1.104 189 A CA -0.182 51.865 52.037 0.017 0.000 0.768 189 A CB 0.909 19.917 19.000 0.013 0.000 1.213 189 A HN 1.398 nan 8.150 nan 0.000 0.456 190 A N 2.540 125.369 122.820 0.015 0.000 2.524 190 A HA 0.491 4.811 4.320 0.000 0.000 0.250 190 A C 1.063 178.649 177.584 0.004 0.000 1.078 190 A CA 0.695 52.737 52.037 0.009 0.000 0.761 190 A CB -0.634 18.372 19.000 0.010 0.000 1.012 190 A HN 1.682 nan 8.150 nan 0.000 0.500 191 T N 0.778 115.331 114.554 -0.001 0.000 2.813 191 T HA 0.218 4.568 4.350 0.000 0.000 0.297 191 T C 1.407 176.103 174.700 -0.006 0.000 1.036 191 T CA 0.374 62.472 62.100 -0.004 0.000 1.044 191 T CB 0.261 69.126 68.868 -0.006 0.000 0.993 191 T HN 0.597 nan 8.240 nan 0.000 0.535 192 T N 1.441 115.991 114.554 -0.006 0.000 2.653 192 T HA -0.155 4.195 4.350 0.000 0.000 0.268 192 T C 1.774 176.467 174.700 -0.012 0.000 1.035 192 T CA 2.127 64.222 62.100 -0.007 0.000 1.154 192 T CB -0.476 68.388 68.868 -0.007 0.000 0.862 192 T HN 0.774 nan 8.240 nan 0.000 0.441 193 E N 0.733 120.924 120.200 -0.015 0.000 2.107 193 E HA -0.039 4.311 4.350 0.000 0.000 0.191 193 E C 2.349 178.934 176.600 -0.025 0.000 0.982 193 E CA 0.846 57.234 56.400 -0.020 0.000 0.809 193 E CB -0.117 29.570 29.700 -0.022 0.000 0.756 193 E HN 0.579 nan 8.360 nan 0.000 0.459 194 E N 0.396 120.581 120.200 -0.024 0.000 2.051 194 E HA -0.177 4.173 4.350 0.000 0.000 0.192 194 E C 2.070 178.655 176.600 -0.026 0.000 0.991 194 E CA 1.046 57.427 56.400 -0.030 0.000 0.799 194 E CB -0.181 29.504 29.700 -0.025 0.000 0.748 194 E HN 0.270 nan 8.360 nan 0.000 0.449 195 A N 1.719 124.530 122.820 -0.015 0.000 1.883 195 A HA -0.256 4.064 4.320 0.000 0.000 0.217 195 A C 1.878 179.455 177.584 -0.012 0.000 1.186 195 A CA 1.775 53.806 52.037 -0.009 0.000 0.624 195 A CB -0.610 18.388 19.000 -0.003 0.000 0.822 195 A HN 0.147 nan 8.150 nan 0.000 0.444 196 N N 0.029 118.720 118.700 -0.014 0.000 2.104 196 N HA -0.109 4.631 4.740 0.000 0.000 0.190 196 N C 1.609 177.106 175.510 -0.021 0.000 1.024 196 N CA 1.662 54.703 53.050 -0.015 0.000 0.853 196 N CB -0.460 38.017 38.487 -0.016 0.000 1.008 196 N HN 0.583 nan 8.380 nan 0.000 0.424 197 I N 0.066 120.619 120.570 -0.029 0.000 2.353 197 I HA -0.157 4.013 4.170 0.000 0.000 0.248 197 I C 1.498 177.592 176.117 -0.039 0.000 1.119 197 I CA 0.502 61.779 61.300 -0.038 0.000 1.417 197 I CB 0.031 38.000 38.000 -0.051 0.000 1.078 197 I HN 0.044 nan 8.210 nan 0.000 0.421 198 L N 0.332 121.532 121.223 -0.037 0.000 2.313 198 L HA 0.096 4.436 4.340 0.000 0.000 0.214 198 L C 1.537 178.399 176.870 -0.013 0.000 1.119 198 L CA 1.367 56.187 54.840 -0.033 0.000 0.809 198 L CB -1.510 40.530 42.059 -0.031 0.000 0.933 198 L HN 0.465 nan 8.230 nan 0.000 0.449 199 G N 0.503 109.298 108.800 -0.009 0.000 2.203 199 G HA2 -0.201 3.760 3.960 0.000 0.000 0.231 199 G HA3 -0.201 3.760 3.960 0.000 0.000 0.231 199 G C 0.186 175.090 174.900 0.007 0.000 1.058 199 G CA 0.415 45.515 45.100 -0.001 0.000 0.781 199 G HN 0.425 nan 8.290 nan 0.000 0.496 200 I N -4.550 116.024 120.570 0.006 0.000 3.174 200 I HA 0.746 4.916 4.170 0.000 0.000 0.313 200 I C -0.206 175.916 176.117 0.008 0.000 1.155 200 I CA -1.653 59.654 61.300 0.012 0.000 0.977 200 I CB 1.453 39.464 38.000 0.018 0.000 1.248 200 I HN -0.102 nan 8.210 nan 0.000 0.453 201 Q N 2.119 121.925 119.800 0.010 0.000 2.373 201 Q HA 0.151 4.491 4.340 0.000 0.000 0.255 201 Q C -0.473 175.531 176.000 0.007 0.000 0.980 201 Q CA -0.122 55.686 55.803 0.008 0.000 0.882 201 Q CB 0.739 29.483 28.738 0.009 0.000 1.249 201 Q HN 0.575 nan 8.270 nan 0.000 0.438 202 K N 0.227 120.629 120.400 0.004 0.000 2.530 202 K HA 0.009 4.329 4.320 0.000 0.000 0.280 202 K C 0.757 177.361 176.600 0.006 0.000 1.004 202 K CA 1.209 57.498 56.287 0.003 0.000 1.071 202 K CB -0.234 32.267 32.500 0.001 0.000 0.876 202 K HN 0.815 nan 8.250 nan 0.000 0.487 203 G N 1.869 110.674 108.800 0.008 0.000 2.179 203 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 203 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 203 G C 0.200 175.108 174.900 0.014 0.000 0.977 203 G CA 0.126 45.231 45.100 0.010 0.000 0.641 203 G HN 0.993 nan 8.290 nan 0.000 0.533 204 A N 0.864 123.694 122.820 0.017 0.000 2.483 204 A HA 0.596 4.916 4.320 0.000 0.000 0.238 204 A C -1.329 176.273 177.584 0.029 0.000 1.070 204 A CA -0.345 51.706 52.037 0.023 0.000 0.770 204 A CB 0.048 19.062 19.000 0.024 0.000 1.008 204 A HN 0.208 nan 8.150 nan 0.000 0.497 205 P HA 0.232 nan 4.420 nan 0.000 0.264 205 P C -0.670 176.665 177.300 0.058 0.000 1.183 205 P CA 0.302 63.428 63.100 0.043 0.000 0.763 205 P CB 0.565 32.292 31.700 0.046 0.000 0.807 206 V N 4.416 124.366 119.914 0.061 0.000 2.971 206 V HA 0.368 4.488 4.120 0.000 0.000 0.309 206 V C -0.859 175.288 176.094 0.089 0.000 1.130 206 V CA -0.875 61.472 62.300 0.078 0.000 0.964 206 V CB 2.607 34.462 31.823 0.052 0.000 1.029 206 V HN 0.260 nan 8.190 nan 0.000 0.427 207 L N 5.221 126.524 121.223 0.134 0.000 2.280 207 L HA 0.608 4.948 4.340 0.000 0.000 0.287 207 L C -0.914 176.027 176.870 0.118 0.000 1.023 207 L CA -0.168 54.744 54.840 0.120 0.000 0.819 207 L CB 1.226 43.380 42.059 0.158 0.000 1.212 207 L HN 0.454 nan 8.230 nan 0.000 0.420 208 L N 6.857 128.115 121.223 0.058 0.000 2.265 208 L HA 0.448 4.788 4.340 0.000 0.000 0.288 208 L C -0.215 176.663 176.870 0.013 0.000 1.058 208 L CA 0.211 55.077 54.840 0.044 0.000 0.809 208 L CB 0.792 42.862 42.059 0.017 0.000 1.179 208 L HN 0.454 nan 8.230 nan 0.000 0.429 209 I N 3.676 124.269 120.570 0.038 0.000 2.410 209 I HA 0.351 4.521 4.170 0.000 0.000 0.286 209 I C -0.141 175.967 176.117 -0.016 0.000 1.009 209 I CA -0.795 60.500 61.300 -0.009 0.000 1.111 209 I CB 1.829 39.828 38.000 -0.001 0.000 1.262 209 I HN 0.502 nan 8.210 nan 0.000 0.443 210 K N 6.688 127.058 120.400 -0.049 0.000 2.235 210 K HA 0.637 4.957 4.320 0.000 0.000 0.266 210 K C -0.797 175.757 176.600 -0.077 0.000 0.980 210 K CA -0.660 55.578 56.287 -0.083 0.000 0.849 210 K CB 1.593 34.070 32.500 -0.038 0.000 1.098 210 K HN 0.576 nan 8.250 nan 0.000 0.445 211 R N 2.276 122.694 120.500 -0.137 0.000 2.515 211 R HA 0.306 4.646 4.340 0.000 0.000 0.291 211 R C -1.575 174.667 176.300 -0.096 0.000 1.046 211 R CA -0.391 55.672 56.100 -0.063 0.000 0.914 211 R CB 1.920 32.218 30.300 -0.004 0.000 1.191 211 R HN 0.614 nan 8.270 nan 0.000 0.435 212 T N 3.439 117.983 114.554 -0.016 0.000 2.770 212 T HA 0.322 4.672 4.350 0.000 0.000 0.297 212 T C -0.540 173.992 174.700 -0.281 0.000 0.997 212 T CA -0.452 61.578 62.100 -0.117 0.000 0.949 212 T CB 1.401 70.241 68.868 -0.047 0.000 0.941 212 T HN 0.508 nan 8.240 nan 0.000 0.457 213 T N 3.585 117.847 114.554 -0.488 0.000 2.829 213 T HA 0.537 4.887 4.350 0.000 0.000 0.282 213 T C -0.770 173.524 174.700 -0.675 0.000 0.990 213 T CA -0.498 61.312 62.100 -0.483 0.000 1.028 213 T CB 0.571 69.112 68.868 -0.546 0.000 0.951 213 T HN 0.409 nan 8.240 nan 0.000 0.460 214 Y N 0.937 121.219 120.300 -0.029 0.000 2.468 214 Y HA 0.570 5.120 4.550 0.000 0.000 0.342 214 Y C 0.316 176.373 175.900 0.262 0.000 1.021 214 Y CA -1.282 56.889 58.100 0.118 0.000 1.079 214 Y CB 1.083 39.587 38.460 0.074 0.000 1.226 214 Y HN 0.416 nan 8.280 nan 0.000 0.460 215 L N 1.200 122.675 121.223 0.420 0.000 2.439 215 L HA 0.212 4.552 4.340 0.000 0.000 0.259 215 L C 1.424 178.396 176.870 0.170 0.000 1.129 215 L CA -0.495 54.481 54.840 0.228 0.000 0.803 215 L CB 0.774 42.913 42.059 0.134 0.000 1.161 215 L HN 0.676 nan 8.230 nan 0.000 0.462 216 Q N 0.873 120.730 119.800 0.095 0.000 2.248 216 Q HA -0.229 4.111 4.340 0.000 0.000 0.208 216 Q C 1.646 177.683 176.000 0.061 0.000 0.984 216 Q CA 1.883 57.726 55.803 0.067 0.000 0.875 216 Q CB -0.232 28.528 28.738 0.037 0.000 0.910 216 Q HN 0.605 nan 8.270 nan 0.000 0.433 217 N N -1.638 117.103 118.700 0.069 0.000 2.184 217 N HA -0.229 4.511 4.740 0.000 0.000 0.190 217 N C 0.902 176.458 175.510 0.077 0.000 1.011 217 N CA 0.939 54.030 53.050 0.068 0.000 0.867 217 N CB -0.148 38.389 38.487 0.084 0.000 0.993 217 N HN 0.510 nan 8.380 nan 0.000 0.433 218 G N -0.552 108.312 108.800 0.107 0.000 2.195 218 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 218 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 218 G C 0.285 175.323 174.900 0.229 0.000 0.984 218 G CA 0.615 45.775 45.100 0.100 0.000 0.633 218 G HN 0.539 nan 8.290 nan 0.000 0.525 219 T N -0.484 114.216 114.554 0.244 0.000 2.806 219 T HA 0.761 5.111 4.350 0.000 0.000 0.290 219 T C 0.570 175.451 174.700 0.303 0.000 0.966 219 T CA 0.735 62.990 62.100 0.257 0.000 1.060 219 T CB 1.635 70.604 68.868 0.167 0.000 0.927 219 T HN 1.766 nan 8.240 nan 0.000 0.485 220 A N 3.895 126.827 122.820 0.186 0.000 2.477 220 A HA 0.519 4.839 4.320 0.000 0.000 0.246 220 A C 0.460 178.036 177.584 -0.014 0.000 1.078 220 A CA -0.579 51.328 52.037 -0.216 0.000 0.770 220 A CB -0.577 18.203 19.000 -0.366 0.000 1.011 220 A HN 1.219 nan 8.150 nan 0.000 0.494 221 F N -0.390 119.490 119.950 -0.117 0.000 2.817 221 F HA 0.530 5.057 4.527 0.000 0.000 0.333 221 F C 0.171 175.971 175.800 0.001 0.000 1.085 221 F CA -0.158 57.823 58.000 -0.032 0.000 1.170 221 F CB 0.454 39.435 39.000 -0.030 0.000 1.066 221 F HN 0.540 nan 8.300 nan 0.000 0.564 222 E N 0.591 120.426 120.200 -0.609 0.000 2.321 222 E HA 0.215 4.565 4.350 0.000 0.000 0.281 222 E C -1.974 174.501 176.600 -0.209 0.000 0.910 222 E CA -0.687 55.502 56.400 -0.350 0.000 0.770 222 E CB 1.447 30.858 29.700 -0.481 0.000 1.225 222 E HN 0.332 nan 8.360 nan 0.000 0.417 223 H N 2.181 121.193 119.070 -0.096 0.000 2.589 223 H HA 0.728 5.284 4.556 0.000 0.000 0.335 223 H C -1.654 173.706 175.328 0.053 0.000 1.019 223 H CA -0.176 55.842 56.048 -0.051 0.000 1.213 223 H CB 1.489 31.221 29.762 -0.050 0.000 1.472 223 H HN 0.499 nan 8.280 nan 0.000 0.508 224 A N 4.858 127.428 122.820 -0.416 0.000 2.393 224 A HA 0.605 4.925 4.320 0.000 0.000 0.306 224 A C -1.061 176.363 177.584 -0.267 0.000 1.050 224 A CA -0.937 50.969 52.037 -0.218 0.000 0.724 224 A CB 1.206 20.161 19.000 -0.074 0.000 1.248 224 A HN 0.711 nan 8.150 nan 0.000 0.424 225 K N 1.086 121.401 120.400 -0.141 0.000 2.292 225 K HA 0.716 5.036 4.320 0.000 0.000 0.257 225 K C -0.935 175.636 176.600 -0.048 0.000 0.940 225 K CA -0.279 55.958 56.287 -0.084 0.000 0.811 225 K CB 2.133 34.607 32.500 -0.044 0.000 1.120 225 K HN 0.647 nan 8.250 nan 0.000 0.428 226 S N 0.926 116.621 115.700 -0.008 0.000 2.569 226 S HA 0.518 4.988 4.470 0.000 0.000 0.280 226 S C -1.205 173.419 174.600 0.040 0.000 1.111 226 S CA -0.808 57.388 58.200 -0.007 0.000 0.887 226 S CB 2.038 65.292 63.200 0.090 0.000 1.095 226 S HN 0.232 nan 8.310 nan 0.000 0.476 227 V N 2.771 122.659 119.914 -0.043 0.000 2.407 227 V HA 0.443 4.563 4.120 0.000 0.000 0.291 227 V C -1.578 174.478 176.094 -0.063 0.000 1.018 227 V CA -0.520 61.783 62.300 0.004 0.000 0.842 227 V CB 0.731 32.535 31.823 -0.032 0.000 0.996 227 V HN 0.869 nan 8.190 nan 0.000 0.426 228 Y N 3.109 123.375 120.300 -0.058 0.000 2.360 228 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 228 Y C 0.978 176.886 175.900 0.013 0.000 1.039 228 Y CA -0.855 57.202 58.100 -0.070 0.000 1.109 228 Y CB 1.617 39.976 38.460 -0.169 0.000 1.201 228 Y HN 0.478 nan 8.280 nan 0.000 0.458 229 R N 1.362 121.954 120.500 0.154 0.000 2.458 229 R HA 0.002 4.342 4.340 0.000 0.000 0.303 229 R C 1.221 177.641 176.300 0.201 0.000 1.013 229 R CA 0.513 56.697 56.100 0.141 0.000 1.026 229 R CB 0.308 30.674 30.300 0.109 0.000 0.948 229 R HN 1.077 nan 8.270 nan 0.000 0.417 230 G N 2.565 111.456 108.800 0.152 0.000 2.470 230 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 230 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 230 G C 0.783 175.756 174.900 0.122 0.000 1.121 230 G CA 0.677 45.862 45.100 0.142 0.000 0.766 230 G HN 0.732 nan 8.290 nan 0.000 0.553 231 D N -0.510 119.954 120.400 0.108 0.000 2.355 231 D HA 0.031 4.671 4.640 0.000 0.000 0.218 231 D C 2.008 178.367 176.300 0.098 0.000 1.004 231 D CA 0.225 54.276 54.000 0.085 0.000 0.880 231 D CB -0.100 40.738 40.800 0.063 0.000 0.911 231 D HN 0.345 nan 8.370 nan 0.000 0.528 232 R N -2.008 118.580 120.500 0.148 0.000 2.521 232 R HA 0.189 4.529 4.340 0.000 0.000 0.289 232 R C -0.736 175.713 176.300 0.249 0.000 0.936 232 R CA -0.290 55.911 56.100 0.168 0.000 1.089 232 R CB 1.016 31.419 30.300 0.171 0.000 1.348 232 R HN 0.126 nan 8.270 nan 0.000 0.536 233 Y N 0.387 120.750 120.300 0.106 0.000 2.373 233 Y HA 0.351 4.901 4.550 0.000 0.000 0.336 233 Y C -1.115 174.828 175.900 0.073 0.000 0.979 233 Y CA -0.492 57.674 58.100 0.111 0.000 1.080 233 Y CB 2.198 40.781 38.460 0.204 0.000 1.190 233 Y HN -0.242 nan 8.280 nan 0.000 0.446 234 T N 6.832 121.061 114.554 -0.541 0.000 2.841 234 T HA 0.303 4.653 4.350 0.000 0.000 0.283 234 T C -1.500 172.797 174.700 -0.673 0.000 1.000 234 T CA -0.450 61.413 62.100 -0.395 0.000 0.977 234 T CB 0.756 69.498 68.868 -0.210 0.000 0.979 234 T HN 0.463 nan 8.240 nan 0.000 0.446 235 F N 4.404 124.087 119.950 -0.446 0.000 2.411 235 F HA 0.613 5.140 4.527 0.000 0.000 0.355 235 F C -0.711 175.017 175.800 -0.120 0.000 1.117 235 F CA -0.507 57.323 58.000 -0.283 0.000 1.139 235 F CB 0.552 39.494 39.000 -0.096 0.000 1.120 235 F HN 0.239 nan 8.300 nan 0.000 0.493 236 V N 6.385 125.981 119.914 -0.530 0.000 2.540 236 V HA 0.505 4.625 4.120 0.000 0.000 0.302 236 V C -0.915 174.975 176.094 -0.341 0.000 1.035 236 V CA -0.687 61.432 62.300 -0.302 0.000 0.873 236 V CB 1.564 33.236 31.823 -0.253 0.000 0.992 236 V HN 0.930 nan 8.190 nan 0.000 0.428 237 H N 1.866 120.750 119.070 -0.311 0.000 3.037 237 H HA 0.740 5.296 4.556 0.000 0.000 0.355 237 H C -2.173 173.076 175.328 -0.133 0.000 1.263 237 H CA -0.905 55.041 56.048 -0.171 0.000 1.129 237 H CB 1.314 31.061 29.762 -0.025 0.000 1.861 237 H HN 0.404 nan 8.280 nan 0.000 0.546 238 Y N 1.091 121.347 120.300 -0.074 0.000 2.387 238 Y HA 0.510 5.060 4.550 0.000 0.000 0.330 238 Y C -0.040 175.845 175.900 -0.026 0.000 1.133 238 Y CA -0.781 57.257 58.100 -0.104 0.000 1.152 238 Y CB 2.051 40.486 38.460 -0.041 0.000 1.215 238 Y HN 0.499 nan 8.280 nan 0.000 0.466 239 M N 2.370 122.046 119.600 0.127 0.000 2.395 239 M HA 0.336 4.816 4.480 0.000 0.000 0.307 239 M C -1.756 174.608 176.300 0.106 0.000 1.091 239 M CA -0.619 54.756 55.300 0.125 0.000 0.919 239 M CB 1.992 34.646 32.600 0.090 0.000 1.662 239 M HN 0.553 nan 8.290 nan 0.000 0.440 240 D N 1.245 121.698 120.400 0.089 0.000 2.256 240 D HA 0.420 5.060 4.640 0.000 0.000 0.246 240 D C -0.654 175.675 176.300 0.049 0.000 1.042 240 D CA -0.599 53.437 54.000 0.059 0.000 0.841 240 D CB 1.320 42.145 40.800 0.041 0.000 1.223 240 D HN 0.290 nan 8.370 nan 0.000 0.470 241 R N 2.153 122.676 120.500 0.037 0.000 2.389 241 R HA 0.293 4.633 4.340 0.000 0.000 0.295 241 R C -0.984 175.331 176.300 0.026 0.000 1.075 241 R CA -0.186 55.932 56.100 0.031 0.000 1.005 241 R CB 0.057 30.372 30.300 0.025 0.000 0.987 241 R HN 0.268 nan 8.270 nan 0.000 0.452 242 L N 0.000 121.238 121.223 0.025 0.000 2.949 242 L HA 0.000 4.340 4.340 0.000 0.000 0.249 242 L CA 0.000 54.852 54.840 0.020 0.000 0.813 242 L CB 0.000 42.071 42.059 0.021 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502