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 2ome_1_A DATA FIRST_RESID 33 DATA SEQUENCE RPLVALLDGR DCTVEMPILK DLATVAFCDA QSTQEIHEKV LNEAVGAMMY DATA SEQUENCE HTITLTREDL EKFKALRVIV RIGSGYDNVD IKAAGELGIA VCNIPSAAVE DATA SEQUENCE ETADSTICHI LNLYRRNTWL YQALREGTRV QSVEQIREVA SGAARIRGET DATA SEQUENCE LGLIGFGRTG QAVAVRAKAF GFSVIFYDPY LQDGIERSLG VQRVYTLQDL DATA SEQUENCE LYQSDCVSLH CNLNEHNHHL INDFTIKQMR QGAFLVNAAR GGLVDEKALA DATA SEQUENCE QALKEGRIRG AALDVHESEP FSFAQGPLKD APNLICTPHT AWYSEQASLE DATA SEQUENCE MREAAATEIR RAITGRIPES LRNCVNKEFF 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.310 176.300 0.016 0.000 0.893 33 R CA 0.000 56.108 56.100 0.013 0.000 0.921 33 R CB 0.000 30.308 30.300 0.013 0.000 0.687 34 P HA -0.064 nan 4.420 nan 0.000 0.264 34 P C -0.639 176.675 177.300 0.023 0.000 1.179 34 P CA -0.288 62.824 63.100 0.020 0.000 0.763 34 P CB 0.562 32.273 31.700 0.017 0.000 0.806 35 L N 4.248 125.488 121.223 0.028 0.000 2.289 35 L HA 0.353 5.015 4.340 0.535 0.000 0.285 35 L C -0.688 176.204 176.870 0.036 0.000 1.049 35 L CA -0.407 54.453 54.840 0.034 0.000 0.804 35 L CB 1.397 43.480 42.059 0.039 0.000 1.195 35 L HN 0.112 nan 8.230 nan 0.000 0.428 36 V N 5.150 125.087 119.914 0.037 0.000 2.444 36 V HA 0.798 5.239 4.120 0.535 0.000 0.294 36 V C -0.020 176.106 176.094 0.053 0.000 1.022 36 V CA -0.491 61.830 62.300 0.035 0.000 0.850 36 V CB 1.331 33.168 31.823 0.024 0.000 0.992 36 V HN 0.964 nan 8.190 nan 0.000 0.426 37 A N 5.142 127.999 122.820 0.061 0.000 2.304 37 A HA 0.792 5.433 4.320 0.535 0.000 0.323 37 A C -0.707 176.929 177.584 0.086 0.000 1.195 37 A CA -0.528 51.560 52.037 0.086 0.000 0.826 37 A CB 1.040 20.108 19.000 0.114 0.000 1.184 37 A HN 0.917 nan 8.150 nan 0.000 0.496 38 L N 4.761 126.059 121.223 0.125 0.000 2.268 38 L HA 0.291 4.952 4.340 0.535 0.000 0.289 38 L C 0.439 177.408 176.870 0.165 0.000 1.064 38 L CA -0.595 54.326 54.840 0.134 0.000 0.824 38 L CB 0.289 42.456 42.059 0.181 0.000 1.202 38 L HN 0.905 nan 8.230 nan 0.000 0.433 39 L N 3.186 124.487 121.223 0.129 0.000 1.988 39 L HA -0.083 4.578 4.340 0.535 0.000 0.207 39 L C 0.877 177.837 176.870 0.151 0.000 1.071 39 L CA 1.059 55.983 54.840 0.141 0.000 0.744 39 L CB -0.346 41.788 42.059 0.125 0.000 0.893 39 L HN 0.725 nan 8.230 nan 0.000 0.433 40 D N -0.399 120.098 120.400 0.162 0.000 3.035 40 D HA 0.335 5.296 4.640 0.535 0.000 0.290 40 D C 0.164 176.546 176.300 0.137 0.000 1.360 40 D CA -0.128 53.952 54.000 0.133 0.000 0.862 40 D CB 0.379 41.229 40.800 0.084 0.000 1.078 40 D HN 0.170 nan 8.370 nan 0.000 0.487 41 G N -0.718 108.183 108.800 0.168 0.000 2.690 41 G HA2 0.394 4.675 3.960 0.535 0.000 0.291 41 G HA3 0.394 4.675 3.960 0.535 0.000 0.291 41 G C -0.135 174.807 174.900 0.070 0.000 1.403 41 G CA -0.956 44.197 45.100 0.089 0.000 0.864 41 G HN 0.097 nan 8.290 nan 0.000 0.480 42 R N -0.716 119.715 120.500 -0.116 0.000 2.102 42 R HA 0.135 4.796 4.340 0.535 0.000 0.208 42 R C -0.055 175.791 176.300 -0.757 0.000 1.131 42 R CA 0.051 55.898 56.100 -0.421 0.000 1.054 42 R CB -0.031 30.123 30.300 -0.243 0.000 0.954 42 R HN 0.461 nan 8.270 nan 0.000 0.465 43 D N -0.031 120.154 120.400 -0.357 0.000 2.425 43 D HA -0.041 4.920 4.640 0.535 0.000 0.247 43 D C -0.421 175.794 176.300 -0.142 0.000 1.147 43 D CA 0.155 54.009 54.000 -0.244 0.000 0.879 43 D CB 1.388 42.127 40.800 -0.103 0.000 1.179 43 D HN 0.358 nan 8.370 nan 0.000 0.456 44 C N 3.233 122.467 119.300 -0.109 0.000 3.395 44 C HA 0.263 5.044 4.460 0.535 0.000 0.264 44 C C 1.607 176.617 174.990 0.033 0.000 2.141 44 C CA 0.437 59.464 59.018 0.016 0.000 1.689 44 C CB -1.187 26.615 27.740 0.103 0.000 3.416 44 C HN 0.707 nan 8.230 nan 0.000 0.432 45 T N -1.780 112.782 114.554 0.013 0.000 3.054 45 T HA 0.023 4.694 4.350 0.535 0.000 0.259 45 T C 1.523 176.242 174.700 0.031 0.000 1.092 45 T CA 1.442 63.554 62.100 0.020 0.000 1.121 45 T CB -0.220 68.651 68.868 0.005 0.000 0.912 45 T HN 0.298 nan 8.240 nan 0.000 0.489 46 V N 1.691 121.629 119.914 0.040 0.000 2.453 46 V HA -0.021 4.420 4.120 0.535 0.000 0.247 46 V C 2.554 178.670 176.094 0.038 0.000 1.048 46 V CA 1.659 63.984 62.300 0.042 0.000 1.049 46 V CB -0.595 31.261 31.823 0.055 0.000 0.672 46 V HN 0.413 nan 8.190 nan 0.000 0.457 47 E N -0.593 119.633 120.200 0.042 0.000 2.230 47 E HA -0.040 4.631 4.350 0.535 0.000 0.192 47 E C 2.002 178.624 176.600 0.037 0.000 0.987 47 E CA 0.627 57.049 56.400 0.037 0.000 0.841 47 E CB -0.242 29.482 29.700 0.041 0.000 0.783 47 E HN 0.481 nan 8.360 nan 0.000 0.481 48 M N 0.440 120.067 119.600 0.045 0.000 2.067 48 M HA -0.069 4.732 4.480 0.535 0.000 0.260 48 M C -0.943 175.377 176.300 0.034 0.000 1.069 48 M CA 1.686 57.013 55.300 0.046 0.000 1.117 48 M CB -0.603 32.030 32.600 0.055 0.000 1.334 48 M HN 0.011 nan 8.290 nan 0.000 0.407 49 P HA -0.110 nan 4.420 nan 0.000 0.217 49 P C 1.277 178.588 177.300 0.018 0.000 1.150 49 P CA 1.364 64.477 63.100 0.023 0.000 0.832 49 P CB -0.257 31.456 31.700 0.021 0.000 0.787 50 I N -1.744 118.837 120.570 0.018 0.000 2.614 50 I HA -0.142 4.349 4.170 0.535 0.000 0.258 50 I C 1.695 177.819 176.117 0.011 0.000 1.189 50 I CA 1.307 62.614 61.300 0.013 0.000 1.462 50 I CB -0.244 37.762 38.000 0.011 0.000 1.092 50 I HN -0.045 nan 8.210 nan 0.000 0.442 51 L N -0.566 120.666 121.223 0.016 0.000 2.966 51 L HA 0.031 4.692 4.340 0.535 0.000 0.262 51 L C 2.360 179.241 176.870 0.018 0.000 1.165 51 L CA -0.063 54.785 54.840 0.015 0.000 0.978 51 L CB 0.118 42.187 42.059 0.016 0.000 1.337 51 L HN -0.007 nan 8.230 nan 0.000 0.563 52 K N 1.404 121.816 120.400 0.020 0.000 2.077 52 K HA -0.265 4.376 4.320 0.535 0.000 0.213 52 K C 1.477 178.087 176.600 0.017 0.000 1.051 52 K CA 2.428 58.728 56.287 0.021 0.000 0.929 52 K CB -0.856 31.656 32.500 0.020 0.000 0.715 52 K HN 0.718 nan 8.250 nan 0.000 0.451 53 D N -0.717 119.691 120.400 0.013 0.000 2.317 53 D HA -0.071 4.890 4.640 0.535 0.000 0.211 53 D C 2.041 178.346 176.300 0.009 0.000 0.966 53 D CA 1.076 55.082 54.000 0.010 0.000 0.876 53 D CB -0.012 40.793 40.800 0.008 0.000 0.927 53 D HN 0.504 nan 8.370 nan 0.000 0.519 54 L N -0.534 120.694 121.223 0.010 0.000 2.577 54 L HA 0.397 5.058 4.340 0.535 0.000 0.225 54 L C 0.833 177.709 176.870 0.011 0.000 1.053 54 L CA 0.174 55.019 54.840 0.008 0.000 0.866 54 L CB 0.524 42.586 42.059 0.005 0.000 1.132 54 L HN 0.018 nan 8.230 nan 0.000 0.486 55 A N -0.736 122.093 122.820 0.014 0.000 2.539 55 A HA 0.598 5.239 4.320 0.535 0.000 0.296 55 A C -0.613 176.984 177.584 0.022 0.000 1.073 55 A CA -0.324 51.723 52.037 0.017 0.000 0.700 55 A CB 1.134 20.144 19.000 0.016 0.000 1.296 55 A HN -0.067 nan 8.150 nan 0.000 0.405 56 T N 1.622 116.190 114.554 0.024 0.000 2.814 56 T HA 0.443 5.114 4.350 0.535 0.000 0.297 56 T C 0.007 174.728 174.700 0.036 0.000 0.956 56 T CA 0.145 62.262 62.100 0.028 0.000 1.123 56 T CB 0.193 69.076 68.868 0.025 0.000 0.902 56 T HN 0.511 nan 8.240 nan 0.000 0.528 57 V N 2.789 122.732 119.914 0.047 0.000 2.483 57 V HA 0.835 5.277 4.120 0.535 0.000 0.295 57 V C 0.240 176.382 176.094 0.081 0.000 1.035 57 V CA -0.807 61.531 62.300 0.064 0.000 0.896 57 V CB 1.276 33.142 31.823 0.073 0.000 0.986 57 V HN 1.078 nan 8.190 nan 0.000 0.447 58 A N 4.225 127.098 122.820 0.088 0.000 2.556 58 A HA 0.996 5.637 4.320 0.535 0.000 0.294 58 A C -1.123 176.548 177.584 0.146 0.000 1.091 58 A CA -0.583 51.492 52.037 0.064 0.000 0.704 58 A CB 1.839 20.826 19.000 -0.022 0.000 1.300 58 A HN 1.016 nan 8.150 nan 0.000 0.406 59 F N -1.291 118.687 119.950 0.046 0.000 2.546 59 F HA 0.653 5.501 4.527 0.535 0.000 0.320 59 F C 0.247 176.077 175.800 0.050 0.000 1.076 59 F CA -0.878 57.154 58.000 0.053 0.000 0.928 59 F CB 1.246 40.276 39.000 0.051 0.000 1.189 59 F HN 0.359 nan 8.300 nan 0.000 0.465 60 C N -0.058 119.349 119.300 0.179 0.000 2.820 60 C HA 0.189 4.970 4.460 0.535 0.000 0.323 60 C C 0.562 175.646 174.990 0.157 0.000 1.279 60 C CA 0.517 59.585 59.018 0.083 0.000 1.790 60 C CB -0.769 27.028 27.740 0.095 0.000 2.328 60 C HN 1.077 nan 8.230 nan 0.000 0.579 61 D N 1.185 121.739 120.400 0.258 0.000 2.772 61 D HA -0.160 4.801 4.640 0.535 0.000 0.233 61 D C 0.076 176.439 176.300 0.105 0.000 1.143 61 D CA 0.960 55.073 54.000 0.188 0.000 0.700 61 D CB -0.960 39.976 40.800 0.227 0.000 1.076 61 D HN 0.599 nan 8.370 nan 0.000 0.430 62 A N 0.361 123.239 122.820 0.097 0.000 2.289 62 A HA 0.429 5.070 4.320 0.535 0.000 0.298 62 A C 1.091 178.706 177.584 0.053 0.000 1.208 62 A CA -0.212 51.865 52.037 0.068 0.000 0.845 62 A CB 1.129 20.173 19.000 0.073 0.000 1.125 62 A HN 0.288 nan 8.150 nan 0.000 0.517 63 Q N 1.090 120.910 119.800 0.034 0.000 2.408 63 Q HA 0.082 4.743 4.340 0.535 0.000 0.205 63 Q C 0.465 176.479 176.000 0.024 0.000 0.919 63 Q CA 0.903 56.717 55.803 0.019 0.000 0.932 63 Q CB 0.215 28.959 28.738 0.010 0.000 1.058 63 Q HN 0.895 nan 8.270 nan 0.000 0.517 64 S N -2.596 113.122 115.700 0.030 0.000 2.579 64 S HA 0.230 5.022 4.470 0.535 0.000 0.272 64 S C 0.585 175.206 174.600 0.034 0.000 1.141 64 S CA -0.444 57.775 58.200 0.031 0.000 0.843 64 S CB 1.541 64.754 63.200 0.022 0.000 1.122 64 S HN 0.069 nan 8.310 nan 0.000 0.468 65 T N 1.959 116.535 114.554 0.036 0.000 2.778 65 T HA -0.169 4.502 4.350 0.535 0.000 0.269 65 T C 1.674 176.367 174.700 -0.011 0.000 1.050 65 T CA 2.200 64.314 62.100 0.024 0.000 1.137 65 T CB -0.517 68.367 68.868 0.027 0.000 0.860 65 T HN 0.686 nan 8.240 nan 0.000 0.468 66 Q N 0.909 120.706 119.800 -0.006 0.000 2.181 66 Q HA -0.109 4.552 4.340 0.535 0.000 0.205 66 Q C 1.992 177.988 176.000 -0.007 0.000 0.980 66 Q CA 1.403 57.198 55.803 -0.013 0.000 0.862 66 Q CB -0.130 28.605 28.738 -0.004 0.000 0.905 66 Q HN 0.632 nan 8.270 nan 0.000 0.429 67 E N -0.723 119.482 120.200 0.008 0.000 2.481 67 E HA 0.031 4.702 4.350 0.535 0.000 0.195 67 E C -0.338 176.279 176.600 0.029 0.000 1.047 67 E CA -0.197 56.215 56.400 0.019 0.000 0.867 67 E CB 0.214 29.930 29.700 0.026 0.000 0.858 67 E HN 0.341 nan 8.360 nan 0.000 0.513 68 I N 2.155 122.734 120.570 0.015 0.000 2.517 68 I HA -0.039 4.452 4.170 0.535 0.000 0.285 68 I C 0.560 176.689 176.117 0.019 0.000 1.106 68 I CA -0.301 61.011 61.300 0.020 0.000 1.402 68 I CB 0.193 38.184 38.000 -0.015 0.000 1.399 68 I HN 0.077 nan 8.210 nan 0.000 0.535 69 H N 5.079 124.118 119.070 -0.051 0.000 2.948 69 H HA -0.082 4.795 4.556 0.535 0.000 0.351 69 H C 1.009 176.293 175.328 -0.073 0.000 1.079 69 H CA 0.330 56.343 56.048 -0.058 0.000 1.407 69 H CB 0.768 30.496 29.762 -0.057 0.000 1.373 69 H HN 0.635 nan 8.280 nan 0.000 0.605 70 E N 3.515 123.362 120.200 -0.588 0.000 2.130 70 E HA -0.242 4.429 4.350 0.535 0.000 0.196 70 E C 2.128 178.482 176.600 -0.409 0.000 0.998 70 E CA 2.576 58.705 56.400 -0.452 0.000 0.806 70 E CB -0.148 29.320 29.700 -0.387 0.000 0.738 70 E HN 0.750 nan 8.360 nan 0.000 0.459 71 K N 0.238 120.297 120.400 -0.569 0.000 2.057 71 K HA -0.059 4.582 4.320 0.535 0.000 0.207 71 K C 2.320 178.868 176.600 -0.087 0.000 1.049 71 K CA 1.572 57.729 56.287 -0.217 0.000 0.931 71 K CB -1.187 31.283 32.500 -0.050 0.000 0.714 71 K HN 0.114 nan 8.250 nan 0.000 0.440 72 V N 1.386 121.271 119.914 -0.048 0.000 2.358 72 V HA -0.202 4.239 4.120 0.535 0.000 0.246 72 V C 2.557 178.662 176.094 0.019 0.000 1.047 72 V CA 1.688 64.007 62.300 0.032 0.000 1.035 72 V CB -0.437 31.436 31.823 0.083 0.000 0.658 72 V HN 0.514 nan 8.190 nan 0.000 0.452 73 L N 0.123 121.257 121.223 -0.148 0.000 2.042 73 L HA -0.195 4.466 4.340 0.535 0.000 0.210 73 L C 2.451 179.261 176.870 -0.099 0.000 1.076 73 L CA 1.638 56.292 54.840 -0.309 0.000 0.749 73 L CB -0.733 41.077 42.059 -0.415 0.000 0.893 73 L HN 0.381 nan 8.230 nan 0.000 0.432 74 N N -0.287 118.362 118.700 -0.084 0.000 2.216 74 N HA -0.127 4.934 4.740 0.535 0.000 0.183 74 N C 1.570 177.086 175.510 0.010 0.000 1.017 74 N CA 1.200 54.225 53.050 -0.041 0.000 0.861 74 N CB 0.128 38.577 38.487 -0.064 0.000 0.986 74 N HN 0.460 nan 8.380 nan 0.000 0.428 75 E N -0.379 119.835 120.200 0.024 0.000 2.453 75 E HA 0.279 4.951 4.350 0.535 0.000 0.211 75 E C 0.008 176.647 176.600 0.064 0.000 0.897 75 E CA -0.280 56.142 56.400 0.037 0.000 1.063 75 E CB 0.637 30.349 29.700 0.019 0.000 1.080 75 E HN 0.136 nan 8.360 nan 0.000 0.512 76 A N 1.519 124.400 122.820 0.101 0.000 2.548 76 A HA 0.048 4.689 4.320 0.535 0.000 0.247 76 A C 1.155 178.791 177.584 0.086 0.000 1.067 76 A CA 0.128 52.230 52.037 0.108 0.000 0.757 76 A CB 0.435 19.539 19.000 0.173 0.000 0.996 76 A HN 0.078 nan 8.150 nan 0.000 0.504 77 V N 2.831 122.774 119.914 0.048 0.000 2.992 77 V HA 0.231 4.672 4.120 0.535 0.000 0.250 77 V C 1.360 177.454 176.094 0.001 0.000 1.090 77 V CA 1.603 63.920 62.300 0.029 0.000 1.101 77 V CB 0.047 31.886 31.823 0.026 0.000 0.743 77 V HN 1.060 nan 8.190 nan 0.000 0.468 78 G N -0.841 107.956 108.800 -0.005 0.000 2.620 78 G HA2 0.729 5.010 3.960 0.535 0.000 0.301 78 G HA3 0.729 5.010 3.960 0.535 0.000 0.301 78 G C -1.341 173.534 174.900 -0.041 0.000 1.347 78 G CA 0.100 45.179 45.100 -0.034 0.000 0.971 78 G HN 0.342 nan 8.290 nan 0.000 0.488 79 A N 1.577 124.347 122.820 -0.083 0.000 2.414 79 A HA 0.874 5.515 4.320 0.535 0.000 0.306 79 A C -0.443 177.095 177.584 -0.076 0.000 1.054 79 A CA -0.652 51.340 52.037 -0.074 0.000 0.724 79 A CB 1.496 20.407 19.000 -0.149 0.000 1.267 79 A HN 0.653 nan 8.150 nan 0.000 0.418 80 M N 2.512 122.079 119.600 -0.055 0.000 2.465 80 M HA 0.706 5.508 4.480 0.535 0.000 0.316 80 M C -0.508 175.727 176.300 -0.108 0.000 1.121 80 M CA -0.218 55.023 55.300 -0.098 0.000 0.934 80 M CB 2.043 34.584 32.600 -0.097 0.000 1.692 80 M HN 0.864 nan 8.290 nan 0.000 0.444 81 M N 0.082 119.572 119.600 -0.182 0.000 2.578 81 M HA 0.599 5.400 4.480 0.535 0.000 0.276 81 M C -1.911 174.217 176.300 -0.286 0.000 1.245 81 M CA -0.898 54.314 55.300 -0.147 0.000 0.871 81 M CB 1.889 34.467 32.600 -0.037 0.000 1.722 81 M HN 0.532 nan 8.290 nan 0.000 0.473 82 Y N 0.070 120.330 120.300 -0.067 0.000 2.707 82 Y HA 0.347 5.217 4.550 0.534 0.000 0.409 82 Y C 2.025 177.873 175.900 -0.086 0.000 1.343 82 Y CA 0.355 58.392 58.100 -0.106 0.000 1.663 82 Y CB 0.111 38.472 38.460 -0.166 0.000 1.678 82 Y HN 0.793 nan 8.280 nan 0.000 0.687 83 H N -1.866 117.241 119.070 0.062 0.000 2.551 83 H HA 0.103 4.980 4.556 0.536 0.000 0.271 83 H C 1.049 176.398 175.328 0.036 0.000 0.984 83 H CA 1.088 57.139 56.048 0.006 0.000 1.164 83 H CB -0.449 29.274 29.762 -0.066 0.000 1.437 83 H HN 0.643 nan 8.280 nan 0.000 0.550 84 T N -1.348 112.939 114.554 -0.445 0.000 3.129 84 T HA 0.248 4.920 4.350 0.535 0.000 0.251 84 T C 0.744 175.393 174.700 -0.084 0.000 1.117 84 T CA -0.212 61.699 62.100 -0.314 0.000 1.034 84 T CB 0.022 68.673 68.868 -0.361 0.000 0.968 84 T HN 0.292 nan 8.240 nan 0.000 0.526 85 I N 0.817 121.370 120.570 -0.028 0.000 2.846 85 I HA 0.516 5.007 4.170 0.535 0.000 0.307 85 I C -1.164 174.976 176.117 0.039 0.000 1.053 85 I CA -0.844 60.468 61.300 0.020 0.000 1.050 85 I CB 2.445 40.469 38.000 0.040 0.000 1.239 85 I HN -0.001 nan 8.210 nan 0.000 0.439 86 T N 6.550 121.131 114.554 0.046 0.000 2.841 86 T HA 0.532 5.203 4.350 0.535 0.000 0.283 86 T C -0.674 174.061 174.700 0.058 0.000 1.000 86 T CA -0.448 61.681 62.100 0.048 0.000 0.977 86 T CB 1.387 70.278 68.868 0.040 0.000 0.979 86 T HN 0.296 nan 8.240 nan 0.000 0.446 87 L N 3.897 125.155 121.223 0.058 0.000 2.318 87 L HA 0.413 5.075 4.340 0.535 0.000 0.277 87 L C 1.106 178.008 176.870 0.053 0.000 1.008 87 L CA -0.867 54.015 54.840 0.071 0.000 0.846 87 L CB 1.228 43.330 42.059 0.072 0.000 1.220 87 L HN 0.792 nan 8.230 nan 0.000 0.423 88 T N -1.542 113.041 114.554 0.048 0.000 2.770 88 T HA 0.206 4.877 4.350 0.535 0.000 0.281 88 T C 1.204 175.927 174.700 0.037 0.000 0.981 88 T CA -0.425 61.694 62.100 0.032 0.000 0.955 88 T CB 1.420 70.300 68.868 0.021 0.000 1.060 88 T HN 0.596 nan 8.240 nan 0.000 0.531 89 R N 0.206 120.720 120.500 0.023 0.000 2.094 89 R HA -0.169 4.492 4.340 0.535 0.000 0.239 89 R C 2.441 178.758 176.300 0.028 0.000 1.137 89 R CA 2.143 58.255 56.100 0.020 0.000 0.943 89 R CB -0.477 29.828 30.300 0.007 0.000 0.850 89 R HN 0.905 nan 8.270 nan 0.000 0.433 90 E N -0.270 119.943 120.200 0.021 0.000 2.110 90 E HA -0.202 4.469 4.350 0.535 0.000 0.193 90 E C 1.265 177.884 176.600 0.033 0.000 0.988 90 E CA 1.635 58.046 56.400 0.018 0.000 0.804 90 E CB 0.038 29.742 29.700 0.008 0.000 0.745 90 E HN 0.414 nan 8.360 nan 0.000 0.458 91 D N 0.522 120.954 120.400 0.052 0.000 2.097 91 D HA -0.170 4.791 4.640 0.535 0.000 0.195 91 D C 2.146 178.554 176.300 0.181 0.000 0.989 91 D CA 0.863 54.915 54.000 0.087 0.000 0.827 91 D CB -0.371 40.493 40.800 0.107 0.000 0.966 91 D HN 0.241 nan 8.370 nan 0.000 0.456 92 L N 0.923 122.257 121.223 0.185 0.000 2.127 92 L HA -0.160 4.501 4.340 0.535 0.000 0.211 92 L C 2.247 179.246 176.870 0.215 0.000 1.089 92 L CA 1.131 56.111 54.840 0.233 0.000 0.757 92 L CB -0.415 41.699 42.059 0.091 0.000 0.899 92 L HN 0.011 nan 8.230 nan 0.000 0.434 93 E N 0.120 120.386 120.200 0.110 0.000 2.265 93 E HA -0.208 4.463 4.350 0.535 0.000 0.196 93 E C 1.943 178.573 176.600 0.050 0.000 0.996 93 E CA 0.782 57.219 56.400 0.062 0.000 0.832 93 E CB 0.003 29.715 29.700 0.021 0.000 0.756 93 E HN 0.473 nan 8.360 nan 0.000 0.491 94 K N 0.150 120.568 120.400 0.029 0.000 2.365 94 K HA -0.018 4.624 4.320 0.535 0.000 0.199 94 K C 0.018 176.517 176.600 -0.168 0.000 1.045 94 K CA 0.324 56.550 56.287 -0.101 0.000 0.962 94 K CB 0.065 32.447 32.500 -0.198 0.000 0.759 94 K HN 0.019 nan 8.250 nan 0.000 0.469 95 F N 1.651 121.590 119.950 -0.018 0.000 2.421 95 F HA 0.106 4.954 4.527 0.535 0.000 0.358 95 F C 1.300 177.088 175.800 -0.020 0.000 1.115 95 F CA -0.227 57.763 58.000 -0.017 0.000 1.160 95 F CB 0.953 39.948 39.000 -0.008 0.000 1.123 95 F HN -0.311 nan 8.300 nan 0.000 0.508 96 K N 2.543 123.012 120.400 0.115 0.000 2.426 96 K HA 0.225 4.867 4.320 0.535 0.000 0.193 96 K C 1.152 177.794 176.600 0.069 0.000 1.028 96 K CA 0.486 56.810 56.287 0.062 0.000 1.047 96 K CB 0.471 32.978 32.500 0.012 0.000 0.821 96 K HN 0.672 nan 8.250 nan 0.000 0.513 97 A N 0.050 122.936 122.820 0.110 0.000 2.606 97 A HA 0.150 4.791 4.320 0.535 0.000 0.230 97 A C 0.246 177.875 177.584 0.075 0.000 1.279 97 A CA -0.378 51.707 52.037 0.080 0.000 1.010 97 A CB 0.296 19.338 19.000 0.070 0.000 1.271 97 A HN 0.141 nan 8.150 nan 0.000 0.584 98 L N 1.226 122.501 121.223 0.087 0.000 2.499 98 L HA 0.230 4.892 4.340 0.535 0.000 0.273 98 L C 1.164 178.037 176.870 0.005 0.000 1.195 98 L CA 0.611 55.449 54.840 -0.004 0.000 0.882 98 L CB 0.363 42.313 42.059 -0.181 0.000 1.133 98 L HN 0.332 nan 8.230 nan 0.000 0.483 99 R N 3.045 123.552 120.500 0.012 0.000 2.287 99 R HA 0.327 4.988 4.340 0.535 0.000 0.197 99 R C -0.823 175.505 176.300 0.046 0.000 0.900 99 R CA 0.039 56.178 56.100 0.065 0.000 1.052 99 R CB 0.952 31.298 30.300 0.076 0.000 1.117 99 R HN 0.449 nan 8.270 nan 0.000 0.568 100 V N 1.430 121.330 119.914 -0.024 0.000 2.851 100 V HA 0.465 4.906 4.120 0.535 0.000 0.307 100 V C -1.644 174.392 176.094 -0.098 0.000 1.129 100 V CA -0.797 61.470 62.300 -0.055 0.000 0.932 100 V CB 2.421 34.208 31.823 -0.061 0.000 1.024 100 V HN 0.020 nan 8.190 nan 0.000 0.426 101 I N 6.131 126.637 120.570 -0.107 0.000 2.433 101 I HA 0.573 5.065 4.170 0.535 0.000 0.292 101 I C -0.860 175.193 176.117 -0.106 0.000 1.001 101 I CA -0.915 60.311 61.300 -0.123 0.000 1.119 101 I CB 2.121 40.043 38.000 -0.130 0.000 1.289 101 I HN 0.339 nan 8.210 nan 0.000 0.438 102 V N 6.406 126.257 119.914 -0.105 0.000 2.407 102 V HA 0.407 4.848 4.120 0.535 0.000 0.291 102 V C 0.090 176.114 176.094 -0.118 0.000 1.018 102 V CA -0.862 61.375 62.300 -0.104 0.000 0.842 102 V CB 1.664 33.429 31.823 -0.097 0.000 0.996 102 V HN 0.587 nan 8.190 nan 0.000 0.426 103 R N 4.503 124.944 120.500 -0.098 0.000 2.296 103 R HA 0.375 5.037 4.340 0.535 0.000 0.323 103 R C -0.157 176.053 176.300 -0.149 0.000 1.067 103 R CA -0.192 55.846 56.100 -0.103 0.000 0.946 103 R CB 0.712 31.000 30.300 -0.021 0.000 0.991 103 R HN 0.635 nan 8.270 nan 0.000 0.448 104 I N 3.509 123.915 120.570 -0.273 0.000 2.455 104 I HA 0.127 4.618 4.170 0.535 0.000 0.303 104 I C 1.004 176.985 176.117 -0.228 0.000 1.180 104 I CA 0.493 61.609 61.300 -0.307 0.000 1.469 104 I CB -0.149 37.466 38.000 -0.641 0.000 1.480 104 I HN 0.705 nan 8.210 nan 0.000 0.669 105 G N 3.199 111.922 108.800 -0.127 0.000 2.359 105 G HA2 -0.056 4.225 3.960 0.535 0.000 0.314 105 G HA3 -0.056 4.225 3.960 0.535 0.000 0.314 105 G C 0.252 175.133 174.900 -0.031 0.000 1.364 105 G CA -0.077 44.961 45.100 -0.104 0.000 0.978 105 G HN 0.401 nan 8.290 nan 0.000 0.615 106 S N -0.964 114.733 115.700 -0.006 0.000 2.425 106 S HA 0.384 5.175 4.470 0.535 0.000 0.225 106 S C 1.476 176.120 174.600 0.074 0.000 1.024 106 S CA 1.405 59.630 58.200 0.042 0.000 0.951 106 S CB -0.142 63.078 63.200 0.033 0.000 0.796 106 S HN 2.040 nan 8.310 nan 0.000 0.498 107 G N 0.700 109.502 108.800 0.005 0.000 2.467 107 G HA2 0.451 4.732 3.960 0.535 0.000 0.257 107 G HA3 0.451 4.732 3.960 0.535 0.000 0.257 107 G C -0.272 174.632 174.900 0.007 0.000 1.227 107 G CA -0.547 44.505 45.100 -0.080 0.000 0.835 107 G HN 0.741 nan 8.290 nan 0.000 0.556 108 Y N -0.887 119.406 120.300 -0.013 0.000 2.777 108 Y HA 0.236 5.110 4.550 0.539 0.000 0.248 108 Y C 1.205 177.100 175.900 -0.009 0.000 1.127 108 Y CA -0.319 57.771 58.100 -0.016 0.000 1.149 108 Y CB -0.024 38.418 38.460 -0.030 0.000 1.230 108 Y HN 0.490 nan 8.280 nan 0.000 0.586 109 D N 0.757 121.071 120.400 -0.143 0.000 2.218 109 D HA -0.235 4.726 4.640 0.535 0.000 0.204 109 D C 0.856 177.164 176.300 0.012 0.000 0.976 109 D CA 1.390 55.344 54.000 -0.076 0.000 0.853 109 D CB -0.313 40.432 40.800 -0.091 0.000 0.939 109 D HN 0.598 nan 8.370 nan 0.000 0.481 110 N N 0.896 119.621 118.700 0.042 0.000 2.461 110 N HA -0.034 5.027 4.740 0.535 0.000 0.188 110 N C -0.207 175.336 175.510 0.056 0.000 1.134 110 N CA -0.039 53.042 53.050 0.052 0.000 0.878 110 N CB 0.281 38.809 38.487 0.069 0.000 0.972 110 N HN 0.074 nan 8.380 nan 0.000 0.456 111 V N 0.925 120.884 119.914 0.075 0.000 2.483 111 V HA 0.121 4.562 4.120 0.535 0.000 0.297 111 V C -0.518 175.615 176.094 0.065 0.000 1.027 111 V CA -1.094 61.244 62.300 0.063 0.000 0.855 111 V CB 1.697 33.555 31.823 0.059 0.000 0.995 111 V HN -0.008 nan 8.190 nan 0.000 0.424 112 D N 4.404 124.829 120.400 0.040 0.000 2.489 112 D HA 0.083 5.044 4.640 0.535 0.000 0.237 112 D C 1.394 177.712 176.300 0.029 0.000 1.212 112 D CA -0.111 53.908 54.000 0.032 0.000 1.058 112 D CB 0.381 41.192 40.800 0.018 0.000 1.098 112 D HN 0.637 nan 8.370 nan 0.000 0.509 113 I N 0.278 120.873 120.570 0.042 0.000 2.567 113 I HA -0.141 4.350 4.170 0.535 0.000 0.257 113 I C 2.004 178.131 176.117 0.018 0.000 1.184 113 I CA 0.682 61.991 61.300 0.015 0.000 1.451 113 I CB -0.083 37.905 38.000 -0.020 0.000 1.089 113 I HN 0.094 nan 8.210 nan 0.000 0.441 114 K N 1.988 122.401 120.400 0.022 0.000 2.076 114 K HA 0.002 4.643 4.320 0.535 0.000 0.204 114 K C 2.309 178.916 176.600 0.012 0.000 1.051 114 K CA 1.204 57.503 56.287 0.020 0.000 0.949 114 K CB -0.145 32.365 32.500 0.017 0.000 0.726 114 K HN 0.382 nan 8.250 nan 0.000 0.443 115 A N 1.284 124.108 122.820 0.007 0.000 1.902 115 A HA -0.096 4.545 4.320 0.535 0.000 0.217 115 A C 2.358 179.940 177.584 -0.002 0.000 1.181 115 A CA 1.835 53.872 52.037 -0.001 0.000 0.623 115 A CB -0.946 18.056 19.000 0.004 0.000 0.818 115 A HN 0.484 nan 8.150 nan 0.000 0.443 116 A N -0.357 122.468 122.820 0.010 0.000 1.873 116 A HA 0.011 4.652 4.320 0.535 0.000 0.218 116 A C 2.489 180.096 177.584 0.038 0.000 1.193 116 A CA 2.267 54.314 52.037 0.016 0.000 0.629 116 A CB -1.590 17.419 19.000 0.016 0.000 0.826 116 A HN 0.837 nan 8.150 nan 0.000 0.447 117 G N -0.807 108.033 108.800 0.066 0.000 2.442 117 G HA2 -0.222 4.059 3.960 0.535 0.000 0.219 117 G HA3 -0.222 4.059 3.960 0.535 0.000 0.219 117 G C 1.427 176.297 174.900 -0.051 0.000 1.141 117 G CA 1.050 46.214 45.100 0.107 0.000 0.763 117 G HN 0.685 nan 8.290 nan 0.000 0.554 118 E N -0.183 119.983 120.200 -0.057 0.000 2.150 118 E HA 0.042 4.713 4.350 0.535 0.000 0.193 118 E C 2.053 178.547 176.600 -0.177 0.000 0.985 118 E CA 0.266 56.600 56.400 -0.110 0.000 0.814 118 E CB -0.101 29.560 29.700 -0.065 0.000 0.752 118 E HN 0.380 nan 8.360 nan 0.000 0.466 119 L N -0.097 121.044 121.223 -0.137 0.000 2.627 119 L HA 0.162 4.823 4.340 0.535 0.000 0.232 119 L C 1.011 177.753 176.870 -0.213 0.000 1.150 119 L CA 0.146 54.895 54.840 -0.153 0.000 0.917 119 L CB 0.082 42.099 42.059 -0.070 0.000 1.104 119 L HN 0.221 nan 8.230 nan 0.000 0.445 120 G N 1.054 109.659 108.800 -0.325 0.000 2.160 120 G HA2 -0.275 4.007 3.960 0.535 0.000 0.244 120 G HA3 -0.275 4.007 3.960 0.535 0.000 0.244 120 G C -0.009 174.939 174.900 0.081 0.000 1.022 120 G CA -0.169 44.694 45.100 -0.395 0.000 0.741 120 G HN 0.329 nan 8.290 nan 0.000 0.508 121 I N 0.932 121.610 120.570 0.179 0.000 2.382 121 I HA 0.598 5.089 4.170 0.535 0.000 0.286 121 I C 0.723 177.030 176.117 0.318 0.000 1.002 121 I CA -0.743 60.699 61.300 0.236 0.000 1.135 121 I CB 1.770 39.800 38.000 0.050 0.000 1.288 121 I HN 0.279 nan 8.210 nan 0.000 0.448 122 A N 6.706 129.664 122.820 0.230 0.000 2.401 122 A HA 0.647 5.288 4.320 0.535 0.000 0.259 122 A C -0.274 177.273 177.584 -0.061 0.000 1.103 122 A CA -0.262 51.754 52.037 -0.036 0.000 0.789 122 A CB 0.529 19.342 19.000 -0.312 0.000 1.035 122 A HN 0.490 nan 8.150 nan 0.000 0.491 123 V N 1.813 121.671 119.914 -0.094 0.000 2.448 123 V HA 0.447 4.888 4.120 0.535 0.000 0.295 123 V C -0.179 175.812 176.094 -0.173 0.000 1.025 123 V CA -0.594 61.632 62.300 -0.124 0.000 0.859 123 V CB 0.918 32.668 31.823 -0.121 0.000 0.988 123 V HN 1.046 nan 8.190 nan 0.000 0.431 124 C N 4.428 123.637 119.300 -0.150 0.000 2.667 124 C HA 0.782 5.564 4.460 0.535 0.000 0.323 124 C C 0.005 174.925 174.990 -0.118 0.000 1.214 124 C CA -0.843 58.087 59.018 -0.147 0.000 1.721 124 C CB 1.753 29.421 27.740 -0.120 0.000 2.275 124 C HN 1.009 nan 8.230 nan 0.000 0.491 125 N N -0.024 118.619 118.700 -0.094 0.000 2.653 125 N HA 0.556 5.617 4.740 0.535 0.000 0.294 125 N C -1.612 173.878 175.510 -0.033 0.000 1.305 125 N CA -0.698 52.331 53.050 -0.034 0.000 0.827 125 N CB 0.719 39.240 38.487 0.056 0.000 1.415 125 N HN 0.395 nan 8.380 nan 0.000 0.546 126 I N 1.330 121.888 120.570 -0.019 0.000 2.460 126 I HA 0.286 4.777 4.170 0.535 0.000 0.277 126 I C -1.743 174.378 176.117 0.006 0.000 1.057 126 I CA -2.175 59.116 61.300 -0.015 0.000 1.179 126 I CB 0.707 38.694 38.000 -0.022 0.000 1.329 126 I HN 0.476 nan 8.210 nan 0.000 0.478 127 P HA -0.006 nan 4.420 nan 0.000 0.236 127 P C 0.726 178.035 177.300 0.016 0.000 1.177 127 P CA 0.740 63.853 63.100 0.021 0.000 0.773 127 P CB 0.596 32.306 31.700 0.017 0.000 0.878 128 S N -2.543 113.164 115.700 0.012 0.000 3.009 128 S HA 0.492 5.284 4.470 0.535 0.000 0.254 128 S C 1.448 176.060 174.600 0.020 0.000 1.004 128 S CA 0.111 58.316 58.200 0.009 0.000 1.119 128 S CB -0.345 62.852 63.200 -0.004 0.000 1.075 128 S HN 0.034 nan 8.310 nan 0.000 0.618 129 A N 0.995 123.837 122.820 0.037 0.000 2.123 129 A HA 0.751 5.392 4.320 0.535 0.000 0.214 129 A C 1.662 179.290 177.584 0.073 0.000 1.152 129 A CA 0.768 52.836 52.037 0.052 0.000 0.728 129 A CB -0.310 18.731 19.000 0.068 0.000 0.814 129 A HN 1.241 nan 8.150 nan 0.000 0.464 130 A N -1.048 121.827 122.820 0.091 0.000 2.568 130 A HA 0.527 5.168 4.320 0.535 0.000 0.287 130 A C 1.180 178.817 177.584 0.087 0.000 0.967 130 A CA 0.285 52.394 52.037 0.120 0.000 1.004 130 A CB -0.113 19.038 19.000 0.253 0.000 1.233 130 A HN 0.094 nan 8.150 nan 0.000 0.513 131 V N 0.358 120.298 119.914 0.044 0.000 2.233 131 V HA -0.268 4.174 4.120 0.535 0.000 0.247 131 V C 2.422 178.521 176.094 0.008 0.000 1.050 131 V CA 2.640 64.950 62.300 0.017 0.000 1.010 131 V CB -0.551 31.262 31.823 -0.016 0.000 0.637 131 V HN 0.696 nan 8.190 nan 0.000 0.444 132 E N -0.415 119.784 120.200 -0.002 0.000 2.106 132 E HA -0.226 4.445 4.350 0.535 0.000 0.192 132 E C 2.214 178.811 176.600 -0.006 0.000 0.984 132 E CA 1.122 57.515 56.400 -0.012 0.000 0.806 132 E CB -0.152 29.537 29.700 -0.019 0.000 0.750 132 E HN 0.588 nan 8.360 nan 0.000 0.458 133 E N 0.235 120.435 120.200 -0.001 0.000 2.086 133 E HA -0.185 4.486 4.350 0.535 0.000 0.200 133 E C 2.099 178.712 176.600 0.021 0.000 1.012 133 E CA 1.951 58.346 56.400 -0.008 0.000 0.812 133 E CB -0.346 29.349 29.700 -0.008 0.000 0.743 133 E HN 0.165 nan 8.360 nan 0.000 0.453 134 T N -0.015 114.574 114.554 0.060 0.000 2.857 134 T HA -0.035 4.636 4.350 0.535 0.000 0.266 134 T C 1.902 176.646 174.700 0.073 0.000 1.048 134 T CA 1.079 63.234 62.100 0.093 0.000 1.139 134 T CB -0.296 68.650 68.868 0.129 0.000 0.874 134 T HN 0.278 nan 8.240 nan 0.000 0.455 135 A N 2.287 125.127 122.820 0.033 0.000 1.877 135 A HA -0.146 4.495 4.320 0.535 0.000 0.216 135 A C 2.088 179.679 177.584 0.011 0.000 1.186 135 A CA 1.694 53.736 52.037 0.007 0.000 0.620 135 A CB -0.698 18.279 19.000 -0.039 0.000 0.822 135 A HN 0.333 nan 8.150 nan 0.000 0.443 136 D N -0.042 120.357 120.400 -0.000 0.000 2.104 136 D HA -0.098 4.863 4.640 0.535 0.000 0.194 136 D C 2.246 178.524 176.300 -0.037 0.000 0.994 136 D CA 1.663 55.655 54.000 -0.014 0.000 0.830 136 D CB -0.522 40.264 40.800 -0.024 0.000 0.959 136 D HN 0.352 nan 8.370 nan 0.000 0.452 137 S N -0.265 115.415 115.700 -0.034 0.000 2.382 137 S HA -0.116 4.676 4.470 0.535 0.000 0.228 137 S C 2.072 176.639 174.600 -0.054 0.000 1.027 137 S CA 1.359 59.511 58.200 -0.079 0.000 0.991 137 S CB -0.296 62.891 63.200 -0.021 0.000 0.823 137 S HN 0.321 nan 8.310 nan 0.000 0.469 138 T N 2.809 117.397 114.554 0.057 0.000 2.674 138 T HA 0.003 4.674 4.350 0.535 0.000 0.265 138 T C 1.757 176.483 174.700 0.044 0.000 1.039 138 T CA 0.937 63.111 62.100 0.123 0.000 1.150 138 T CB -0.300 68.683 68.868 0.192 0.000 0.864 138 T HN 0.221 nan 8.240 nan 0.000 0.427 139 I N 1.202 121.767 120.570 -0.009 0.000 2.194 139 I HA -0.201 4.290 4.170 0.535 0.000 0.246 139 I C 2.901 178.962 176.117 -0.094 0.000 1.093 139 I CA 0.887 62.148 61.300 -0.066 0.000 1.355 139 I CB -1.411 36.560 38.000 -0.048 0.000 1.046 139 I HN 0.404 nan 8.210 nan 0.000 0.413 140 C N 0.806 120.040 119.300 -0.110 0.000 2.413 140 C HA -0.227 4.554 4.460 0.535 0.000 0.276 140 C C 2.937 177.818 174.990 -0.181 0.000 1.236 140 C CA 0.975 59.893 59.018 -0.166 0.000 1.735 140 C CB -1.182 26.421 27.740 -0.230 0.000 2.031 140 C HN 0.468 nan 8.230 nan 0.000 0.474 141 H N 0.217 119.224 119.070 -0.104 0.000 2.319 141 H HA -0.074 4.804 4.556 0.537 0.000 0.299 141 H C 2.204 177.437 175.328 -0.158 0.000 1.092 141 H CA 2.185 58.150 56.048 -0.139 0.000 1.302 141 H CB -0.611 29.080 29.762 -0.118 0.000 1.373 141 H HN 0.518 nan 8.280 nan 0.000 0.497 142 I N 0.507 121.088 120.570 0.018 0.000 2.127 142 I HA -0.282 4.209 4.170 0.535 0.000 0.241 142 I C 2.557 178.703 176.117 0.048 0.000 1.075 142 I CA 0.997 62.307 61.300 0.017 0.000 1.334 142 I CB -0.291 37.706 38.000 -0.005 0.000 1.040 142 I HN 0.115 nan 8.210 nan 0.000 0.405 143 L N 0.225 121.429 121.223 -0.031 0.000 2.083 143 L HA -0.217 4.444 4.340 0.535 0.000 0.209 143 L C 2.297 179.140 176.870 -0.045 0.000 1.083 143 L CA 1.150 55.971 54.840 -0.032 0.000 0.752 143 L CB -0.814 41.181 42.059 -0.107 0.000 0.899 143 L HN 0.364 nan 8.230 nan 0.000 0.433 144 N N 0.315 118.940 118.700 -0.125 0.000 2.149 144 N HA -0.152 4.909 4.740 0.535 0.000 0.188 144 N C 1.938 177.248 175.510 -0.333 0.000 1.019 144 N CA 1.260 54.178 53.050 -0.221 0.000 0.857 144 N CB -0.140 38.184 38.487 -0.272 0.000 0.997 144 N HN 0.334 nan 8.380 nan 0.000 0.426 145 L N -0.845 120.158 121.223 -0.368 0.000 2.072 145 L HA -0.121 4.540 4.340 0.535 0.000 0.205 145 L C 1.978 178.611 176.870 -0.395 0.000 1.079 145 L CA 0.948 55.428 54.840 -0.600 0.000 0.752 145 L CB -0.422 41.011 42.059 -1.044 0.000 0.906 145 L HN 0.118 nan 8.230 nan 0.000 0.436 146 Y N -0.278 119.909 120.300 -0.189 0.000 2.337 146 Y HA -0.046 4.824 4.550 0.533 0.000 0.293 146 Y C 2.406 178.356 175.900 0.084 0.000 1.123 146 Y CA 0.961 59.101 58.100 0.066 0.000 1.201 146 Y CB 0.219 38.741 38.460 0.102 0.000 1.011 146 Y HN -0.001 nan 8.280 nan 0.000 0.545 147 R N -0.327 120.272 120.500 0.165 0.000 2.404 147 R HA 0.214 4.875 4.340 0.535 0.000 0.237 147 R C 0.218 176.581 176.300 0.106 0.000 0.907 147 R CA 0.145 56.321 56.100 0.127 0.000 1.063 147 R CB 0.364 30.716 30.300 0.086 0.000 1.134 147 R HN 0.276 nan 8.270 nan 0.000 0.529 148 R N 0.178 120.723 120.500 0.075 0.000 3.770 148 R HA -0.201 4.460 4.340 0.535 0.000 0.305 148 R C 0.553 176.898 176.300 0.074 0.000 1.184 148 R CA 0.780 56.967 56.100 0.144 0.000 0.823 148 R CB -2.382 28.140 30.300 0.369 0.000 1.285 148 R HN 0.407 nan 8.270 nan 0.000 0.499 149 N N 0.359 119.051 118.700 -0.013 0.000 2.069 149 N HA -0.158 4.903 4.740 0.535 0.000 0.191 149 N C 1.236 176.745 175.510 -0.001 0.000 1.031 149 N CA 2.143 55.193 53.050 -0.001 0.000 0.852 149 N CB -0.044 38.420 38.487 -0.039 0.000 1.018 149 N HN 0.301 nan 8.380 nan 0.000 0.423 150 T N 0.372 114.852 114.554 -0.124 0.000 2.708 150 T HA -0.116 4.555 4.350 0.535 0.000 0.266 150 T C 1.426 176.163 174.700 0.061 0.000 1.037 150 T CA 0.817 62.856 62.100 -0.103 0.000 1.146 150 T CB -0.193 68.513 68.868 -0.270 0.000 0.865 150 T HN 0.391 nan 8.240 nan 0.000 0.435 151 W N 1.263 122.614 121.300 0.086 0.000 2.392 151 W HA 0.133 5.112 4.660 0.533 0.000 0.279 151 W C 1.966 178.525 176.519 0.066 0.000 1.225 151 W CA 0.202 57.587 57.345 0.066 0.000 1.233 151 W CB -1.149 28.335 29.460 0.040 0.000 1.122 151 W HN 0.322 nan 8.180 nan 0.000 0.561 152 L N -1.275 120.121 121.223 0.288 0.000 2.072 152 L HA -0.231 4.430 4.340 0.535 0.000 0.205 152 L C 2.449 179.424 176.870 0.176 0.000 1.079 152 L CA 1.252 56.209 54.840 0.195 0.000 0.752 152 L CB -1.234 40.919 42.059 0.158 0.000 0.906 152 L HN -0.133 nan 8.230 nan 0.000 0.436 153 Y N 1.027 121.367 120.300 0.068 0.000 2.128 153 Y HA -0.374 4.497 4.550 0.535 0.000 0.284 153 Y C 2.812 178.745 175.900 0.056 0.000 1.154 153 Y CA 2.181 60.309 58.100 0.046 0.000 1.149 153 Y CB -0.333 38.143 38.460 0.026 0.000 0.976 153 Y HN 0.205 nan 8.280 nan 0.000 0.505 154 Q N 0.058 119.911 119.800 0.089 0.000 2.084 154 Q HA -0.211 4.450 4.340 0.535 0.000 0.202 154 Q C 2.332 178.309 176.000 -0.039 0.000 0.978 154 Q CA 1.747 57.549 55.803 -0.002 0.000 0.844 154 Q CB -0.442 28.389 28.738 0.154 0.000 0.898 154 Q HN 0.582 nan 8.270 nan 0.000 0.426 155 A N 0.739 123.575 122.820 0.026 0.000 1.940 155 A HA -0.160 4.482 4.320 0.535 0.000 0.219 155 A C 2.043 179.606 177.584 -0.036 0.000 1.176 155 A CA 1.306 53.346 52.037 0.005 0.000 0.631 155 A CB -0.616 18.407 19.000 0.038 0.000 0.814 155 A HN 0.467 nan 8.150 nan 0.000 0.446 156 L N -1.396 119.790 121.223 -0.061 0.000 2.072 156 L HA -0.102 4.559 4.340 0.535 0.000 0.205 156 L C 2.843 179.630 176.870 -0.137 0.000 1.079 156 L CA 0.803 55.594 54.840 -0.082 0.000 0.752 156 L CB -0.408 41.614 42.059 -0.062 0.000 0.906 156 L HN 0.277 nan 8.230 nan 0.000 0.436 157 R N 0.463 120.815 120.500 -0.247 0.000 2.105 157 R HA -0.177 4.484 4.340 0.535 0.000 0.239 157 R C 1.872 178.096 176.300 -0.126 0.000 1.135 157 R CA 1.332 57.288 56.100 -0.239 0.000 0.967 157 R CB -0.386 29.693 30.300 -0.368 0.000 0.861 157 R HN 0.498 nan 8.270 nan 0.000 0.442 158 E N -0.866 119.275 120.200 -0.098 0.000 2.478 158 E HA -0.011 4.660 4.350 0.535 0.000 0.198 158 E C 0.699 177.271 176.600 -0.048 0.000 1.046 158 E CA 0.477 56.841 56.400 -0.061 0.000 0.870 158 E CB 0.174 29.846 29.700 -0.047 0.000 0.818 158 E HN 0.563 nan 8.360 nan 0.000 0.527 159 G N 1.463 110.232 108.800 -0.051 0.000 2.134 159 G HA2 -0.228 4.053 3.960 0.535 0.000 0.209 159 G HA3 -0.228 4.053 3.960 0.535 0.000 0.209 159 G C 0.230 175.114 174.900 -0.026 0.000 0.993 159 G CA 0.095 45.173 45.100 -0.037 0.000 0.669 159 G HN 0.195 nan 8.290 nan 0.000 0.519 160 T N 0.910 115.449 114.554 -0.025 0.000 2.888 160 T HA 0.369 5.040 4.350 0.535 0.000 0.301 160 T C 0.651 175.345 174.700 -0.009 0.000 1.001 160 T CA 0.057 62.148 62.100 -0.015 0.000 1.147 160 T CB 1.405 70.268 68.868 -0.009 0.000 0.931 160 T HN 0.440 nan 8.240 nan 0.000 0.541 161 R N 3.044 123.541 120.500 -0.006 0.000 2.196 161 R HA 0.360 5.021 4.340 0.535 0.000 0.340 161 R C -1.248 175.054 176.300 0.002 0.000 1.043 161 R CA -0.346 55.752 56.100 -0.002 0.000 0.883 161 R CB 0.335 30.633 30.300 -0.003 0.000 1.078 161 R HN 0.434 nan 8.270 nan 0.000 0.462 162 V N 6.129 126.047 119.914 0.007 0.000 2.240 162 V HA 0.067 4.508 4.120 0.535 0.000 0.265 162 V C 0.940 177.041 176.094 0.011 0.000 1.073 162 V CA -0.219 62.088 62.300 0.011 0.000 0.857 162 V CB 0.954 32.788 31.823 0.017 0.000 1.114 162 V HN 0.793 nan 8.190 nan 0.000 0.469 163 Q N 2.250 122.055 119.800 0.008 0.000 2.159 163 Q HA 0.058 4.720 4.340 0.535 0.000 0.194 163 Q C 1.423 177.428 176.000 0.009 0.000 0.968 163 Q CA 1.082 56.890 55.803 0.008 0.000 0.837 163 Q CB 0.582 29.323 28.738 0.006 0.000 0.920 163 Q HN 0.728 nan 8.270 nan 0.000 0.485 164 S N -0.757 114.948 115.700 0.008 0.000 2.652 164 S HA 0.205 4.996 4.470 0.535 0.000 0.270 164 S C 1.352 175.959 174.600 0.011 0.000 1.243 164 S CA -0.331 57.874 58.200 0.008 0.000 0.999 164 S CB 1.390 64.594 63.200 0.006 0.000 0.973 164 S HN 0.067 nan 8.310 nan 0.000 0.544 165 V N 1.837 121.757 119.914 0.011 0.000 2.515 165 V HA -0.087 4.354 4.120 0.535 0.000 0.250 165 V C 2.514 178.616 176.094 0.013 0.000 1.058 165 V CA 2.113 64.421 62.300 0.013 0.000 1.064 165 V CB -1.351 30.480 31.823 0.012 0.000 0.675 165 V HN 0.864 nan 8.190 nan 0.000 0.461 166 E N 0.150 120.356 120.200 0.010 0.000 2.077 166 E HA -0.216 4.455 4.350 0.535 0.000 0.193 166 E C 2.314 178.920 176.600 0.010 0.000 0.989 166 E CA 1.178 57.584 56.400 0.009 0.000 0.800 166 E CB -0.302 29.402 29.700 0.006 0.000 0.746 166 E HN 0.641 nan 8.360 nan 0.000 0.452 167 Q N -0.084 119.722 119.800 0.009 0.000 2.170 167 Q HA -0.123 4.538 4.340 0.535 0.000 0.203 167 Q C 2.183 178.192 176.000 0.016 0.000 0.976 167 Q CA 0.958 56.767 55.803 0.010 0.000 0.858 167 Q CB -0.128 28.615 28.738 0.008 0.000 0.907 167 Q HN 0.372 nan 8.270 nan 0.000 0.433 168 I N 0.481 121.063 120.570 0.019 0.000 2.179 168 I HA -0.291 4.200 4.170 0.535 0.000 0.242 168 I C 2.269 178.404 176.117 0.030 0.000 1.088 168 I CA 1.277 62.593 61.300 0.027 0.000 1.357 168 I CB -0.278 37.738 38.000 0.027 0.000 1.051 168 I HN 0.167 nan 8.210 nan 0.000 0.409 169 R N 0.360 120.875 120.500 0.026 0.000 2.120 169 R HA -0.198 4.463 4.340 0.535 0.000 0.234 169 R C 2.142 178.456 176.300 0.024 0.000 1.123 169 R CA 1.304 57.420 56.100 0.027 0.000 0.975 169 R CB -0.326 29.986 30.300 0.021 0.000 0.866 169 R HN 0.320 nan 8.270 nan 0.000 0.446 170 E N 1.104 121.314 120.200 0.017 0.000 2.028 170 E HA -0.117 4.554 4.350 0.535 0.000 0.191 170 E C 1.902 178.509 176.600 0.012 0.000 0.988 170 E CA 1.129 57.535 56.400 0.009 0.000 0.799 170 E CB -0.240 29.462 29.700 0.004 0.000 0.755 170 E HN -0.000 nan 8.360 nan 0.000 0.447 171 V N 0.349 120.275 119.914 0.020 0.000 2.407 171 V HA -0.147 4.295 4.120 0.535 0.000 0.248 171 V C 1.946 178.069 176.094 0.049 0.000 1.055 171 V CA 1.842 64.159 62.300 0.028 0.000 1.049 171 V CB -0.458 31.385 31.823 0.033 0.000 0.662 171 V HN 0.461 nan 8.190 nan 0.000 0.455 172 A N -0.940 121.914 122.820 0.057 0.000 2.379 172 A HA 0.226 4.867 4.320 0.535 0.000 0.236 172 A C 1.211 178.842 177.584 0.078 0.000 1.272 172 A CA 0.475 52.562 52.037 0.084 0.000 0.886 172 A CB -0.208 18.841 19.000 0.081 0.000 0.962 172 A HN 0.403 nan 8.150 nan 0.000 0.504 173 S N -0.424 115.306 115.700 0.050 0.000 2.558 173 S HA 0.365 5.157 4.470 0.535 0.000 0.293 173 S C 1.493 176.127 174.600 0.056 0.000 1.292 173 S CA 1.224 59.448 58.200 0.039 0.000 1.063 173 S CB 0.137 63.344 63.200 0.012 0.000 0.831 173 S HN 1.872 nan 8.310 nan 0.000 0.499 174 G N 2.740 111.578 108.800 0.064 0.000 2.217 174 G HA2 -0.142 4.140 3.960 0.535 0.000 0.246 174 G HA3 -0.142 4.140 3.960 0.535 0.000 0.246 174 G C 0.315 175.305 174.900 0.150 0.000 0.990 174 G CA 0.056 45.211 45.100 0.092 0.000 0.627 174 G HN 1.617 nan 8.290 nan 0.000 0.522 175 A N 0.351 123.261 122.820 0.150 0.000 2.524 175 A HA 0.726 5.367 4.320 0.535 0.000 0.250 175 A C 0.742 178.428 177.584 0.170 0.000 1.078 175 A CA 1.520 53.662 52.037 0.174 0.000 0.761 175 A CB 0.287 19.372 19.000 0.143 0.000 1.012 175 A HN 2.149 nan 8.150 nan 0.000 0.500 176 A N 2.797 125.761 122.820 0.241 0.000 2.380 176 A HA 0.707 5.348 4.320 0.535 0.000 0.315 176 A C 0.232 177.962 177.584 0.243 0.000 1.101 176 A CA -0.829 51.360 52.037 0.253 0.000 0.771 176 A CB 0.719 19.910 19.000 0.318 0.000 1.287 176 A HN 1.015 nan 8.150 nan 0.000 0.436 177 R N 2.150 122.738 120.500 0.147 0.000 2.316 177 R HA 0.332 4.993 4.340 0.535 0.000 0.314 177 R C -0.024 176.277 176.300 0.001 0.000 1.069 177 R CA -0.158 55.979 56.100 0.061 0.000 0.959 177 R CB 0.026 30.345 30.300 0.033 0.000 0.987 177 R HN 0.739 nan 8.270 nan 0.000 0.446 178 I N 2.860 123.333 120.570 -0.162 0.000 2.333 178 I HA -0.097 4.394 4.170 0.535 0.000 0.246 178 I C 1.248 177.113 176.117 -0.419 0.000 1.106 178 I CA 0.399 61.397 61.300 -0.504 0.000 1.411 178 I CB -0.178 37.344 38.000 -0.796 0.000 1.082 178 I HN 0.611 nan 8.210 nan 0.000 0.420 179 R N 1.405 121.754 120.500 -0.251 0.000 2.486 179 R HA 0.028 4.689 4.340 0.535 0.000 0.303 179 R C 0.925 177.165 176.300 -0.100 0.000 0.958 179 R CA 1.248 57.249 56.100 -0.166 0.000 1.077 179 R CB 0.041 30.287 30.300 -0.089 0.000 0.921 179 R HN 0.533 nan 8.270 nan 0.000 0.406 180 G N 2.767 111.525 108.800 -0.070 0.000 2.254 180 G HA2 -0.213 4.068 3.960 0.535 0.000 0.225 180 G HA3 -0.213 4.068 3.960 0.535 0.000 0.225 180 G C -0.194 174.724 174.900 0.031 0.000 1.003 180 G CA -0.126 44.970 45.100 -0.007 0.000 0.622 180 G HN 0.600 nan 8.290 nan 0.000 0.507 181 E N 1.407 121.618 120.200 0.019 0.000 2.398 181 E HA 0.402 5.073 4.350 0.535 0.000 0.263 181 E C -0.137 176.614 176.600 0.252 0.000 1.046 181 E CA 0.496 56.983 56.400 0.145 0.000 0.908 181 E CB 0.764 30.578 29.700 0.190 0.000 0.963 181 E HN 0.231 nan 8.360 nan 0.000 0.431 182 T N 2.707 117.412 114.554 0.252 0.000 2.767 182 T HA 0.322 4.993 4.350 0.535 0.000 0.284 182 T C -0.236 174.606 174.700 0.238 0.000 0.973 182 T CA -0.607 61.627 62.100 0.223 0.000 0.996 182 T CB 0.509 69.456 68.868 0.132 0.000 0.927 182 T HN 0.143 nan 8.240 nan 0.000 0.456 183 L N 3.875 125.205 121.223 0.179 0.000 2.272 183 L HA 0.718 5.379 4.340 0.535 0.000 0.289 183 L C 0.268 177.170 176.870 0.053 0.000 1.032 183 L CA -0.112 54.741 54.840 0.023 0.000 0.810 183 L CB 0.680 42.562 42.059 -0.295 0.000 1.205 183 L HN 0.719 nan 8.230 nan 0.000 0.422 184 G N 6.515 115.360 108.800 0.075 0.000 2.384 184 G HA2 0.534 4.815 3.960 0.535 0.000 0.316 184 G HA3 0.534 4.815 3.960 0.535 0.000 0.316 184 G C -1.015 173.967 174.900 0.136 0.000 1.160 184 G CA -0.547 44.611 45.100 0.098 0.000 0.936 184 G HN 0.570 nan 8.290 nan 0.000 0.455 185 L N 3.225 124.565 121.223 0.195 0.000 2.272 185 L HA 0.444 5.105 4.340 0.535 0.000 0.289 185 L C -0.136 176.921 176.870 0.312 0.000 1.032 185 L CA -0.671 54.337 54.840 0.279 0.000 0.810 185 L CB 1.818 44.075 42.059 0.330 0.000 1.205 185 L HN 0.360 nan 8.230 nan 0.000 0.422 186 I N 3.447 124.186 120.570 0.282 0.000 2.291 186 I HA 0.472 4.963 4.170 0.535 0.000 0.290 186 I C 0.560 176.831 176.117 0.257 0.000 1.050 186 I CA -0.163 61.308 61.300 0.286 0.000 1.245 186 I CB 1.062 39.205 38.000 0.238 0.000 1.405 186 I HN 0.807 nan 8.210 nan 0.000 0.478 187 G N 5.317 114.269 108.800 0.253 0.000 3.434 187 G HA2 -0.200 4.081 3.960 0.535 0.000 0.686 187 G HA3 -0.200 4.081 3.960 0.535 0.000 0.686 187 G C -0.975 174.063 174.900 0.229 0.000 1.099 187 G CA -0.856 44.369 45.100 0.209 0.000 0.931 187 G HN 0.483 nan 8.290 nan 0.000 0.520 188 F N 3.987 123.884 119.950 -0.090 0.000 2.597 188 F HA 0.575 5.419 4.527 0.528 0.000 0.336 188 F C 1.004 176.658 175.800 -0.243 0.000 1.432 188 F CA 0.180 57.987 58.000 -0.322 0.000 1.120 188 F CB 0.252 38.673 39.000 -0.965 0.000 1.253 188 F HN 0.753 nan 8.300 nan 0.000 0.546 189 G N 1.177 109.845 108.800 -0.220 0.000 3.022 189 G HA2 0.175 4.456 3.960 0.535 0.000 0.157 189 G HA3 0.175 4.456 3.960 0.535 0.000 0.157 189 G C 1.111 175.828 174.900 -0.305 0.000 1.468 189 G CA -0.383 44.594 45.100 -0.205 0.000 1.058 189 G HN 0.284 nan 8.290 nan 0.000 0.581 190 R N -0.540 119.850 120.500 -0.183 0.000 2.066 190 R HA -0.044 4.617 4.340 0.535 0.000 0.232 190 R C 2.957 179.135 176.300 -0.203 0.000 1.131 190 R CA 2.042 58.037 56.100 -0.175 0.000 0.955 190 R CB -0.679 29.567 30.300 -0.089 0.000 0.851 190 R HN 0.587 nan 8.270 nan 0.000 0.432 191 T N -2.182 112.278 114.554 -0.156 0.000 2.896 191 T HA -0.000 4.671 4.350 0.535 0.000 0.263 191 T C 2.128 176.574 174.700 -0.423 0.000 1.050 191 T CA 0.980 62.980 62.100 -0.167 0.000 1.140 191 T CB -0.495 68.393 68.868 0.033 0.000 0.877 191 T HN 0.310 nan 8.240 nan 0.000 0.457 192 G N 1.248 109.765 108.800 -0.472 0.000 2.433 192 G HA2 -0.207 4.074 3.960 0.535 0.000 0.216 192 G HA3 -0.207 4.074 3.960 0.535 0.000 0.216 192 G C 1.638 176.145 174.900 -0.654 0.000 1.186 192 G CA 0.775 45.522 45.100 -0.589 0.000 0.779 192 G HN 0.553 nan 8.290 nan 0.000 0.543 193 Q N 0.137 119.379 119.800 -0.929 0.000 2.096 193 Q HA -0.006 4.655 4.340 0.535 0.000 0.204 193 Q C 2.983 178.754 176.000 -0.382 0.000 0.982 193 Q CA 1.389 56.659 55.803 -0.889 0.000 0.850 193 Q CB -0.277 27.996 28.738 -0.775 0.000 0.901 193 Q HN 0.484 nan 8.270 nan 0.000 0.422 194 A N 0.003 122.637 122.820 -0.310 0.000 1.902 194 A HA -0.147 4.494 4.320 0.535 0.000 0.217 194 A C 2.284 179.783 177.584 -0.142 0.000 1.181 194 A CA 1.378 53.308 52.037 -0.180 0.000 0.623 194 A CB -0.632 18.282 19.000 -0.143 0.000 0.818 194 A HN 0.229 nan 8.150 nan 0.000 0.443 195 V N -0.165 119.623 119.914 -0.209 0.000 2.307 195 V HA -0.225 4.216 4.120 0.535 0.000 0.245 195 V C 3.065 179.130 176.094 -0.050 0.000 1.045 195 V CA 1.802 64.016 62.300 -0.143 0.000 1.024 195 V CB -1.299 30.373 31.823 -0.251 0.000 0.651 195 V HN 0.619 nan 8.190 nan 0.000 0.449 196 A N -0.105 122.702 122.820 -0.022 0.000 1.892 196 A HA -0.225 4.416 4.320 0.535 0.000 0.218 196 A C 2.411 180.046 177.584 0.084 0.000 1.188 196 A CA 2.380 54.475 52.037 0.096 0.000 0.631 196 A CB -0.914 18.238 19.000 0.253 0.000 0.822 196 A HN 0.328 nan 8.150 nan 0.000 0.447 197 V N -0.432 119.504 119.914 0.037 0.000 2.469 197 V HA -0.272 4.169 4.120 0.535 0.000 0.251 197 V C 2.672 178.805 176.094 0.065 0.000 1.064 197 V CA 2.444 64.768 62.300 0.040 0.000 1.066 197 V CB -0.750 31.072 31.823 -0.002 0.000 0.667 197 V HN 0.560 nan 8.190 nan 0.000 0.461 198 R N -0.355 120.193 120.500 0.080 0.000 2.127 198 R HA 0.139 4.801 4.340 0.535 0.000 0.217 198 R C 2.300 178.785 176.300 0.309 0.000 1.074 198 R CA 1.088 57.281 56.100 0.156 0.000 0.991 198 R CB -0.451 29.934 30.300 0.141 0.000 0.895 198 R HN 0.493 nan 8.270 nan 0.000 0.450 199 A N 1.264 124.236 122.820 0.253 0.000 1.968 199 A HA -0.124 4.517 4.320 0.535 0.000 0.217 199 A C 1.695 179.561 177.584 0.470 0.000 1.169 199 A CA 1.104 53.377 52.037 0.395 0.000 0.638 199 A CB -0.154 18.909 19.000 0.106 0.000 0.812 199 A HN 0.154 nan 8.150 nan 0.000 0.446 200 K N -0.089 120.467 120.400 0.260 0.000 2.044 200 K HA -0.147 4.494 4.320 0.535 0.000 0.210 200 K C 2.135 178.810 176.600 0.125 0.000 1.049 200 K CA 1.366 57.762 56.287 0.182 0.000 0.927 200 K CB -0.338 32.228 32.500 0.109 0.000 0.713 200 K HN 0.437 nan 8.250 nan 0.000 0.443 201 A N 0.294 123.138 122.820 0.040 0.000 2.121 201 A HA -0.074 4.567 4.320 0.535 0.000 0.218 201 A C 1.577 179.015 177.584 -0.244 0.000 1.154 201 A CA 0.960 52.916 52.037 -0.135 0.000 0.679 201 A CB -0.544 18.311 19.000 -0.241 0.000 0.795 201 A HN 0.226 nan 8.150 nan 0.000 0.458 202 F N -0.872 119.090 119.950 0.020 0.000 2.780 202 F HA 0.306 5.154 4.527 0.536 0.000 0.299 202 F C 1.886 177.567 175.800 -0.199 0.000 1.146 202 F CA 0.810 58.759 58.000 -0.084 0.000 1.428 202 F CB 0.074 39.027 39.000 -0.080 0.000 1.115 202 F HN 0.350 nan 8.300 nan 0.000 0.583 203 G N -0.164 108.657 108.800 0.036 0.000 2.141 203 G HA2 -0.280 4.002 3.960 0.535 0.000 0.231 203 G HA3 -0.280 4.002 3.960 0.535 0.000 0.231 203 G C 0.158 175.031 174.900 -0.046 0.000 0.984 203 G CA -0.719 44.361 45.100 -0.033 0.000 0.660 203 G HN 0.221 nan 8.290 nan 0.000 0.525 204 F N 1.593 121.583 119.950 0.066 0.000 2.471 204 F HA 0.482 5.333 4.527 0.540 0.000 0.353 204 F C 1.267 177.099 175.800 0.052 0.000 1.113 204 F CA 0.615 58.640 58.000 0.041 0.000 1.262 204 F CB 1.404 40.432 39.000 0.046 0.000 1.146 204 F HN 0.100 nan 8.300 nan 0.000 0.578 205 S N 3.600 119.459 115.700 0.264 0.000 2.430 205 S HA 0.504 5.295 4.470 0.535 0.000 0.289 205 S C -0.773 173.929 174.600 0.170 0.000 1.143 205 S CA -0.755 57.548 58.200 0.171 0.000 1.067 205 S CB 0.282 63.553 63.200 0.119 0.000 0.964 205 S HN 0.364 nan 8.310 nan 0.000 0.485 206 V N 6.042 126.038 119.914 0.136 0.000 2.427 206 V HA 0.617 5.058 4.120 0.535 0.000 0.286 206 V C 0.022 176.159 176.094 0.072 0.000 1.034 206 V CA -0.549 61.817 62.300 0.109 0.000 0.893 206 V CB 1.389 33.286 31.823 0.123 0.000 0.982 206 V HN 0.819 nan 8.190 nan 0.000 0.452 207 I N 4.879 125.487 120.570 0.063 0.000 2.686 207 I HA 0.726 5.217 4.170 0.535 0.000 0.295 207 I C -0.668 175.478 176.117 0.048 0.000 1.114 207 I CA -0.802 60.498 61.300 -0.000 0.000 1.038 207 I CB 1.675 39.670 38.000 -0.008 0.000 1.238 207 I HN 0.765 nan 8.210 nan 0.000 0.420 208 F N 4.601 124.439 119.950 -0.187 0.000 2.613 208 F HA 0.851 5.690 4.527 0.520 0.000 0.314 208 F C -1.618 174.138 175.800 -0.073 0.000 1.075 208 F CA -1.323 56.587 58.000 -0.149 0.000 0.945 208 F CB 1.518 40.300 39.000 -0.363 0.000 1.310 208 F HN 0.583 nan 8.300 nan 0.000 0.467 209 Y N 2.159 122.503 120.300 0.074 0.000 2.346 209 Y HA 0.598 5.184 4.550 0.059 0.000 0.332 209 Y C -1.921 174.112 175.900 0.222 0.000 0.985 209 Y CA -0.990 57.094 58.100 -0.026 0.000 1.112 209 Y CB 1.430 39.862 38.460 -0.047 0.000 1.170 209 Y HN 0.830 nan 8.280 nan 0.000 0.447 210 D N 8.764 128.974 120.400 -0.318 0.000 2.354 210 D HA 0.230 5.192 4.640 0.535 0.000 0.230 210 D C -2.536 173.557 176.300 -0.346 0.000 1.361 210 D CA -1.454 52.392 54.000 -0.256 0.000 0.992 210 D CB 2.344 43.260 40.800 0.194 0.000 1.409 210 D HN 0.404 nan 8.370 nan 0.000 0.573 211 P HA 0.025 nan 4.420 nan 0.000 0.245 211 P C 0.555 177.568 177.300 -0.477 0.000 1.212 211 P CA 0.328 63.103 63.100 -0.542 0.000 0.774 211 P CB 0.056 31.361 31.700 -0.659 0.000 0.999 212 Y N -0.679 119.615 120.300 -0.009 0.000 2.481 212 Y HA 0.216 5.099 4.550 0.556 0.000 0.258 212 Y C 1.618 177.552 175.900 0.057 0.000 1.103 212 Y CA -0.494 57.626 58.100 0.032 0.000 1.287 212 Y CB -0.080 38.400 38.460 0.033 0.000 1.108 212 Y HN -0.226 nan 8.280 nan 0.000 0.529 213 L N 1.455 122.787 121.223 0.183 0.000 2.439 213 L HA 0.083 4.744 4.340 0.535 0.000 0.269 213 L C 0.472 177.435 176.870 0.154 0.000 1.179 213 L CA -0.029 54.916 54.840 0.176 0.000 0.828 213 L CB 0.504 42.690 42.059 0.212 0.000 1.106 213 L HN 0.215 nan 8.230 nan 0.000 0.467 214 Q N 0.965 120.846 119.800 0.135 0.000 2.417 214 Q HA 0.038 4.699 4.340 0.535 0.000 0.241 214 Q C -0.760 175.323 176.000 0.138 0.000 1.008 214 Q CA -0.625 55.248 55.803 0.117 0.000 0.901 214 Q CB 0.860 29.653 28.738 0.091 0.000 1.259 214 Q HN 0.417 nan 8.270 nan 0.000 0.489 215 D N 0.532 121.004 120.400 0.121 0.000 2.424 215 D HA 0.204 5.165 4.640 0.535 0.000 0.244 215 D C 0.620 176.992 176.300 0.121 0.000 1.134 215 D CA 1.315 55.395 54.000 0.133 0.000 0.881 215 D CB 1.212 42.071 40.800 0.098 0.000 1.191 215 D HN 0.826 nan 8.370 nan 0.000 0.445 216 G N 0.464 109.348 108.800 0.140 0.000 2.545 216 G HA2 -0.291 3.990 3.960 0.535 0.000 0.195 216 G HA3 -0.291 3.990 3.960 0.535 0.000 0.195 216 G C 1.389 176.372 174.900 0.138 0.000 1.009 216 G CA 0.170 45.342 45.100 0.119 0.000 0.703 216 G HN 0.426 nan 8.290 nan 0.000 0.479 217 I N 3.158 123.834 120.570 0.177 0.000 2.264 217 I HA -0.100 4.392 4.170 0.535 0.000 0.248 217 I C 2.955 179.208 176.117 0.226 0.000 1.111 217 I CA 2.348 63.766 61.300 0.196 0.000 1.382 217 I CB -1.240 36.895 38.000 0.225 0.000 1.060 217 I HN 0.680 nan 8.210 nan 0.000 0.418 218 E N 1.683 122.041 120.200 0.263 0.000 2.118 218 E HA -0.296 4.375 4.350 0.535 0.000 0.195 218 E C 2.146 178.827 176.600 0.135 0.000 0.992 218 E CA 1.470 58.006 56.400 0.227 0.000 0.804 218 E CB -0.617 29.174 29.700 0.152 0.000 0.741 218 E HN 0.532 nan 8.360 nan 0.000 0.458 219 R N 0.872 121.442 120.500 0.116 0.000 2.062 219 R HA 0.119 4.780 4.340 0.535 0.000 0.229 219 R C 2.661 179.010 176.300 0.082 0.000 1.128 219 R CA 1.123 57.273 56.100 0.085 0.000 0.960 219 R CB -0.970 29.374 30.300 0.074 0.000 0.855 219 R HN 0.187 nan 8.270 nan 0.000 0.432 220 S N 1.550 117.305 115.700 0.091 0.000 2.359 220 S HA -0.045 4.746 4.470 0.535 0.000 0.223 220 S C 1.865 176.516 174.600 0.085 0.000 1.039 220 S CA 1.103 59.351 58.200 0.080 0.000 1.042 220 S CB -0.156 63.093 63.200 0.081 0.000 0.915 220 S HN 0.226 nan 8.310 nan 0.000 0.439 221 L N 0.845 122.139 121.223 0.118 0.000 2.611 221 L HA 0.210 4.871 4.340 0.535 0.000 0.229 221 L C 1.306 178.243 176.870 0.112 0.000 1.137 221 L CA 0.155 55.070 54.840 0.125 0.000 0.901 221 L CB -0.760 41.419 42.059 0.199 0.000 1.098 221 L HN 0.501 nan 8.230 nan 0.000 0.456 222 G N 1.758 110.613 108.800 0.093 0.000 2.338 222 G HA2 -0.230 4.051 3.960 0.535 0.000 0.296 222 G HA3 -0.230 4.051 3.960 0.535 0.000 0.296 222 G C 0.042 174.988 174.900 0.077 0.000 1.040 222 G CA 0.537 45.681 45.100 0.074 0.000 1.004 222 G HN 0.314 nan 8.290 nan 0.000 0.509 223 V N -4.100 115.863 119.914 0.081 0.000 3.074 223 V HA 0.824 5.265 4.120 0.535 0.000 0.314 223 V C 0.108 176.212 176.094 0.017 0.000 1.117 223 V CA -1.473 60.864 62.300 0.061 0.000 1.014 223 V CB 1.851 33.714 31.823 0.067 0.000 1.057 223 V HN 0.343 nan 8.190 nan 0.000 0.438 224 Q N 1.260 121.043 119.800 -0.028 0.000 2.259 224 Q HA 0.525 5.186 4.340 0.535 0.000 0.246 224 Q C -0.599 175.205 176.000 -0.326 0.000 0.920 224 Q CA -0.498 55.238 55.803 -0.112 0.000 0.895 224 Q CB 2.106 30.798 28.738 -0.076 0.000 1.220 224 Q HN 0.727 nan 8.270 nan 0.000 0.439 225 R N 1.250 121.459 120.500 -0.485 0.000 2.562 225 R HA 0.545 5.206 4.340 0.535 0.000 0.298 225 R C -0.886 174.934 176.300 -0.801 0.000 0.961 225 R CA -0.541 54.971 56.100 -0.981 0.000 0.881 225 R CB 1.328 30.946 30.300 -1.136 0.000 1.159 225 R HN 0.523 nan 8.270 nan 0.000 0.450 226 V N 1.707 121.150 119.914 -0.784 0.000 2.881 226 V HA 0.505 4.946 4.120 0.535 0.000 0.316 226 V C -0.781 174.913 176.094 -0.665 0.000 1.070 226 V CA -0.493 61.477 62.300 -0.551 0.000 0.976 226 V CB 1.653 33.337 31.823 -0.233 0.000 1.038 226 V HN 0.914 nan 8.190 nan 0.000 0.446 227 Y N 0.872 121.162 120.300 -0.016 0.000 2.481 227 Y HA 0.424 5.293 4.550 0.531 0.000 0.247 227 Y C 1.159 177.110 175.900 0.084 0.000 1.151 227 Y CA 0.302 58.443 58.100 0.068 0.000 1.238 227 Y CB 0.551 39.013 38.460 0.003 0.000 1.179 227 Y HN 0.935 nan 8.280 nan 0.000 0.524 228 T N -3.463 111.074 114.554 -0.028 0.000 2.903 228 T HA 0.287 4.958 4.350 0.535 0.000 0.299 228 T C 0.407 174.661 174.700 -0.742 0.000 1.093 228 T CA -0.785 61.138 62.100 -0.296 0.000 1.002 228 T CB 1.719 70.504 68.868 -0.138 0.000 1.127 228 T HN 0.008 nan 8.240 nan 0.000 0.488 229 L N 1.231 121.813 121.223 -1.067 0.000 2.079 229 L HA -0.040 4.621 4.340 0.535 0.000 0.210 229 L C 2.741 179.425 176.870 -0.311 0.000 1.081 229 L CA 1.891 56.256 54.840 -0.791 0.000 0.752 229 L CB -0.793 40.980 42.059 -0.477 0.000 0.896 229 L HN 0.925 nan 8.230 nan 0.000 0.433 230 Q N -0.440 119.241 119.800 -0.200 0.000 2.061 230 Q HA -0.259 4.402 4.340 0.535 0.000 0.204 230 Q C 1.804 177.764 176.000 -0.066 0.000 0.984 230 Q CA 2.265 58.012 55.803 -0.093 0.000 0.846 230 Q CB -0.249 28.451 28.738 -0.064 0.000 0.902 230 Q HN 0.608 nan 8.270 nan 0.000 0.421 231 D N 0.670 121.005 120.400 -0.107 0.000 2.123 231 D HA -0.186 4.775 4.640 0.535 0.000 0.196 231 D C 2.051 178.338 176.300 -0.021 0.000 0.992 231 D CA 0.959 54.919 54.000 -0.066 0.000 0.833 231 D CB -0.271 40.477 40.800 -0.086 0.000 0.954 231 D HN 0.266 nan 8.370 nan 0.000 0.455 232 L N 0.388 121.562 121.223 -0.082 0.000 2.056 232 L HA -0.130 4.531 4.340 0.535 0.000 0.207 232 L C 2.336 179.213 176.870 0.011 0.000 1.078 232 L CA 0.954 55.773 54.840 -0.035 0.000 0.749 232 L CB -0.076 41.958 42.059 -0.043 0.000 0.901 232 L HN -0.004 nan 8.230 nan 0.000 0.433 233 L N -1.921 119.302 121.223 -0.000 0.000 2.072 233 L HA -0.215 4.446 4.340 0.535 0.000 0.205 233 L C 2.455 179.353 176.870 0.046 0.000 1.079 233 L CA 1.172 56.021 54.840 0.014 0.000 0.752 233 L CB -0.830 41.223 42.059 -0.009 0.000 0.906 233 L HN 0.256 nan 8.230 nan 0.000 0.436 234 Y N 1.043 121.306 120.300 -0.061 0.000 2.274 234 Y HA -0.248 4.619 4.550 0.529 0.000 0.290 234 Y C 2.457 178.337 175.900 -0.033 0.000 1.145 234 Y CA 1.614 59.683 58.100 -0.052 0.000 1.203 234 Y CB 0.054 38.481 38.460 -0.055 0.000 0.984 234 Y HN 0.219 nan 8.280 nan 0.000 0.533 235 Q N -0.821 119.070 119.800 0.152 0.000 2.356 235 Q HA 0.141 4.802 4.340 0.535 0.000 0.205 235 Q C -0.020 176.007 176.000 0.045 0.000 0.901 235 Q CA 0.057 55.920 55.803 0.100 0.000 0.938 235 Q CB 0.591 29.391 28.738 0.103 0.000 1.081 235 Q HN 0.146 nan 8.270 nan 0.000 0.517 236 S N 0.972 116.692 115.700 0.033 0.000 2.462 236 S HA 0.145 4.936 4.470 0.535 0.000 0.294 236 S C 0.024 174.651 174.600 0.044 0.000 1.144 236 S CA -0.647 57.586 58.200 0.054 0.000 1.088 236 S CB 1.323 64.561 63.200 0.063 0.000 1.009 236 S HN 0.131 nan 8.310 nan 0.000 0.484 237 D N 0.747 121.206 120.400 0.098 0.000 2.249 237 D HA 0.038 4.999 4.640 0.535 0.000 0.205 237 D C 0.324 176.717 176.300 0.155 0.000 0.962 237 D CA 0.699 54.758 54.000 0.099 0.000 0.860 237 D CB 0.380 41.288 40.800 0.179 0.000 0.955 237 D HN 0.414 nan 8.370 nan 0.000 0.505 238 C N 1.330 120.773 119.300 0.237 0.000 2.431 238 C HA 0.514 5.295 4.460 0.535 0.000 0.321 238 C C -0.674 174.406 174.990 0.150 0.000 1.202 238 C CA -0.544 58.638 59.018 0.273 0.000 1.398 238 C CB 0.487 28.486 27.740 0.431 0.000 2.047 238 C HN -0.136 nan 8.230 nan 0.000 0.465 239 V N 5.281 125.267 119.914 0.120 0.000 2.417 239 V HA 0.684 5.125 4.120 0.535 0.000 0.291 239 V C 0.159 176.288 176.094 0.059 0.000 1.024 239 V CA -0.042 62.307 62.300 0.081 0.000 0.861 239 V CB 1.752 33.611 31.823 0.060 0.000 0.985 239 V HN 0.904 nan 8.190 nan 0.000 0.436 240 S N 5.409 121.149 115.700 0.067 0.000 2.561 240 S HA 0.684 5.476 4.470 0.535 0.000 0.303 240 S C -0.833 173.754 174.600 -0.022 0.000 1.110 240 S CA -0.621 57.589 58.200 0.016 0.000 1.034 240 S CB 0.880 64.143 63.200 0.104 0.000 1.010 240 S HN 0.575 nan 8.310 nan 0.000 0.482 241 L N 5.752 126.853 121.223 -0.202 0.000 2.319 241 L HA 0.469 5.130 4.340 0.535 0.000 0.280 241 L C 0.381 176.931 176.870 -0.533 0.000 1.099 241 L CA -0.249 54.466 54.840 -0.208 0.000 0.828 241 L CB 0.479 42.444 42.059 -0.158 0.000 1.150 241 L HN 0.757 nan 8.230 nan 0.000 0.442 242 H N 1.956 121.046 119.070 0.033 0.000 2.885 242 H HA 0.145 5.020 4.556 0.531 0.000 0.237 242 H C -0.384 174.954 175.328 0.017 0.000 1.229 242 H CA -0.452 55.604 56.048 0.013 0.000 0.947 242 H CB 0.835 30.602 29.762 0.007 0.000 2.223 242 H HN 0.689 nan 8.280 nan 0.000 0.628 243 C N 1.127 120.476 119.300 0.081 0.000 2.397 243 C HA 0.542 5.323 4.460 0.535 0.000 0.343 243 C C 0.783 175.782 174.990 0.015 0.000 1.188 243 C CA -1.112 57.951 59.018 0.075 0.000 1.992 243 C CB 1.395 29.202 27.740 0.112 0.000 2.358 243 C HN 0.552 nan 8.230 nan 0.000 0.518 244 N N 1.748 120.439 118.700 -0.015 0.000 2.525 244 N HA 0.251 5.312 4.740 0.535 0.000 0.271 244 N C -0.881 174.582 175.510 -0.077 0.000 1.194 244 N CA -0.351 52.643 53.050 -0.093 0.000 0.964 244 N CB 1.012 39.391 38.487 -0.179 0.000 1.126 244 N HN 0.865 nan 8.380 nan 0.000 0.452 245 L N 1.808 122.971 121.223 -0.098 0.000 2.360 245 L HA 0.232 4.893 4.340 0.535 0.000 0.276 245 L C -0.290 176.532 176.870 -0.080 0.000 1.121 245 L CA -0.005 54.805 54.840 -0.050 0.000 0.845 245 L CB -0.257 41.786 42.059 -0.026 0.000 1.143 245 L HN 0.935 nan 8.230 nan 0.000 0.452 246 N N 0.112 118.790 118.700 -0.035 0.000 3.102 246 N HA 0.224 5.286 4.740 0.535 0.000 0.299 246 N C 0.175 175.634 175.510 -0.084 0.000 1.482 246 N CA -0.289 52.723 53.050 -0.063 0.000 0.785 246 N CB 0.673 39.124 38.487 -0.060 0.000 1.680 246 N HN 0.184 nan 8.380 nan 0.000 0.594 247 E N -1.211 118.868 120.200 -0.202 0.000 2.160 247 E HA -0.212 4.460 4.350 0.535 0.000 0.195 247 E C 0.315 176.700 176.600 -0.358 0.000 0.991 247 E CA 1.846 58.027 56.400 -0.366 0.000 0.810 247 E CB -0.687 28.667 29.700 -0.577 0.000 0.742 247 E HN 0.672 nan 8.360 nan 0.000 0.466 248 H N -1.375 117.748 119.070 0.088 0.000 2.652 248 H HA 0.254 5.124 4.556 0.522 0.000 0.274 248 H C 0.932 176.344 175.328 0.140 0.000 1.021 248 H CA 0.562 56.682 56.048 0.119 0.000 1.187 248 H CB 0.404 30.255 29.762 0.149 0.000 1.505 248 H HN 0.283 nan 8.280 nan 0.000 0.530 249 N N -0.269 118.550 118.700 0.199 0.000 2.291 249 N HA -0.074 4.987 4.740 0.535 0.000 0.244 249 N C -0.449 175.147 175.510 0.143 0.000 1.216 249 N CA -0.320 52.839 53.050 0.182 0.000 0.879 249 N CB -0.456 38.142 38.487 0.185 0.000 1.167 249 N HN 0.345 nan 8.380 nan 0.000 0.515 250 H N 1.515 120.605 119.070 0.032 0.000 2.886 250 H HA 0.007 4.884 4.556 0.534 0.000 0.329 250 H C -0.110 175.250 175.328 0.054 0.000 1.044 250 H CA 0.663 56.693 56.048 -0.030 0.000 1.456 250 H CB 0.359 30.045 29.762 -0.126 0.000 1.464 250 H HN 0.261 nan 8.280 nan 0.000 0.573 251 H N 3.232 122.013 119.070 -0.482 0.000 2.713 251 H HA -0.199 4.673 4.556 0.526 0.000 0.311 251 H C 1.414 176.697 175.328 -0.074 0.000 1.175 251 H CA 0.737 56.617 56.048 -0.279 0.000 1.143 251 H CB -1.444 28.167 29.762 -0.252 0.000 1.434 251 H HN 0.571 nan 8.280 nan 0.000 0.418 252 L N -0.053 121.219 121.223 0.083 0.000 1.997 252 L HA -0.124 4.537 4.340 0.535 0.000 0.216 252 L C 1.115 178.035 176.870 0.083 0.000 1.074 252 L CA 1.873 56.774 54.840 0.101 0.000 0.763 252 L CB -0.049 42.074 42.059 0.106 0.000 0.890 252 L HN 0.296 nan 8.230 nan 0.000 0.434 253 I N 1.262 121.859 120.570 0.045 0.000 2.308 253 I HA 0.181 4.673 4.170 0.535 0.000 0.293 253 I C -0.135 175.973 176.117 -0.016 0.000 1.078 253 I CA 0.051 61.361 61.300 0.017 0.000 1.292 253 I CB -0.839 37.155 38.000 -0.010 0.000 1.423 253 I HN 0.482 nan 8.210 nan 0.000 0.493 254 N N 3.060 121.768 118.700 0.013 0.000 3.229 254 N HA 0.238 5.299 4.740 0.535 0.000 0.315 254 N C 0.392 175.918 175.510 0.027 0.000 1.520 254 N CA -0.723 52.321 53.050 -0.011 0.000 0.769 254 N CB 0.449 38.961 38.487 0.041 0.000 1.766 254 N HN 0.195 nan 8.380 nan 0.000 0.618 255 D N -1.107 119.314 120.400 0.035 0.000 2.133 255 D HA -0.166 4.796 4.640 0.535 0.000 0.195 255 D C 1.165 177.526 176.300 0.102 0.000 0.997 255 D CA 1.413 55.444 54.000 0.052 0.000 0.840 255 D CB -0.118 40.716 40.800 0.057 0.000 0.947 255 D HN 0.420 nan 8.370 nan 0.000 0.452 256 F N 0.506 120.451 119.950 -0.009 0.000 2.084 256 F HA -0.110 4.723 4.527 0.510 0.000 0.296 256 F C 2.530 178.329 175.800 -0.003 0.000 1.111 256 F CA 2.141 60.141 58.000 -0.001 0.000 1.224 256 F CB -0.814 38.191 39.000 0.007 0.000 0.991 256 F HN 0.051 nan 8.300 nan 0.000 0.471 257 T N -1.334 113.287 114.554 0.113 0.000 2.985 257 T HA -0.068 4.603 4.350 0.535 0.000 0.266 257 T C 2.183 176.849 174.700 -0.055 0.000 1.076 257 T CA 1.288 63.391 62.100 0.006 0.000 1.135 257 T CB -0.904 68.024 68.868 0.099 0.000 0.890 257 T HN 0.365 nan 8.240 nan 0.000 0.480 258 I N 1.238 121.787 120.570 -0.036 0.000 2.264 258 I HA -0.153 4.338 4.170 0.535 0.000 0.248 258 I C 2.590 178.660 176.117 -0.079 0.000 1.111 258 I CA 1.357 62.629 61.300 -0.047 0.000 1.382 258 I CB -0.251 37.729 38.000 -0.034 0.000 1.060 258 I HN 0.225 nan 8.210 nan 0.000 0.418 259 K N 0.289 120.620 120.400 -0.116 0.000 2.442 259 K HA -0.167 4.474 4.320 0.535 0.000 0.198 259 K C 1.804 178.312 176.600 -0.154 0.000 1.042 259 K CA 0.818 57.022 56.287 -0.138 0.000 0.958 259 K CB -0.052 32.349 32.500 -0.165 0.000 0.766 259 K HN 0.445 nan 8.250 nan 0.000 0.474 260 Q N -0.127 119.572 119.800 -0.167 0.000 2.425 260 Q HA 0.109 4.770 4.340 0.535 0.000 0.204 260 Q C 0.248 176.212 176.000 -0.059 0.000 0.933 260 Q CA 0.137 55.872 55.803 -0.112 0.000 0.939 260 Q CB 0.250 28.909 28.738 -0.131 0.000 1.044 260 Q HN 0.298 nan 8.270 nan 0.000 0.513 261 M N 0.447 120.003 119.600 -0.074 0.000 2.247 261 M HA 0.199 5.000 4.480 0.535 0.000 0.326 261 M C 0.136 176.366 176.300 -0.117 0.000 1.134 261 M CA -0.168 55.088 55.300 -0.074 0.000 1.136 261 M CB 0.700 33.266 32.600 -0.056 0.000 1.454 261 M HN -0.076 nan 8.290 nan 0.000 0.467 262 R N 1.252 121.667 120.500 -0.141 0.000 2.623 262 R HA 0.017 4.678 4.340 0.535 0.000 0.271 262 R C -0.153 176.060 176.300 -0.146 0.000 1.043 262 R CA -0.214 55.778 56.100 -0.179 0.000 1.083 262 R CB 0.267 30.460 30.300 -0.178 0.000 0.974 262 R HN 0.447 nan 8.270 nan 0.000 0.436 263 Q N 1.075 120.789 119.800 -0.143 0.000 2.308 263 Q HA -0.017 4.644 4.340 0.535 0.000 0.313 263 Q C 0.703 176.615 176.000 -0.146 0.000 1.075 263 Q CA 1.723 57.451 55.803 -0.124 0.000 0.995 263 Q CB 0.214 28.888 28.738 -0.108 0.000 1.107 263 Q HN 0.832 nan 8.270 nan 0.000 0.380 264 G N 2.461 111.169 108.800 -0.153 0.000 2.160 264 G HA2 -0.193 4.088 3.960 0.535 0.000 0.244 264 G HA3 -0.193 4.088 3.960 0.535 0.000 0.244 264 G C 0.187 174.882 174.900 -0.342 0.000 1.022 264 G CA 0.076 45.045 45.100 -0.219 0.000 0.741 264 G HN 1.022 nan 8.290 nan 0.000 0.508 265 A N -0.738 121.935 122.820 -0.245 0.000 2.346 265 A HA 0.771 5.412 4.320 0.535 0.000 0.252 265 A C 0.075 177.527 177.584 -0.220 0.000 1.089 265 A CA -0.106 51.790 52.037 -0.236 0.000 0.797 265 A CB 0.543 19.485 19.000 -0.096 0.000 1.047 265 A HN 0.631 nan 8.150 nan 0.000 0.494 266 F N -0.392 119.538 119.950 -0.033 0.000 2.450 266 F HA 0.515 5.361 4.527 0.532 0.000 0.332 266 F C -0.023 175.767 175.800 -0.016 0.000 1.093 266 F CA -0.788 57.193 58.000 -0.033 0.000 1.003 266 F CB 1.820 40.781 39.000 -0.065 0.000 1.151 266 F HN 0.428 nan 8.300 nan 0.000 0.474 267 L N 4.097 125.436 121.223 0.194 0.000 2.341 267 L HA 0.710 5.371 4.340 0.535 0.000 0.278 267 L C -1.307 175.557 176.870 -0.009 0.000 1.005 267 L CA -0.592 54.287 54.840 0.065 0.000 0.818 267 L CB 1.698 43.770 42.059 0.023 0.000 1.259 267 L HN 0.325 nan 8.230 nan 0.000 0.418 268 V N 4.448 124.333 119.914 -0.048 0.000 2.540 268 V HA 0.565 5.006 4.120 0.535 0.000 0.302 268 V C -0.808 175.176 176.094 -0.182 0.000 1.035 268 V CA -0.632 61.591 62.300 -0.129 0.000 0.873 268 V CB 1.831 33.603 31.823 -0.086 0.000 0.992 268 V HN 0.790 nan 8.190 nan 0.000 0.428 269 N N 3.373 121.918 118.700 -0.258 0.000 2.664 269 N HA 0.518 5.579 4.740 0.535 0.000 0.257 269 N C -0.044 175.280 175.510 -0.311 0.000 1.108 269 N CA -0.072 52.810 53.050 -0.279 0.000 0.822 269 N CB 1.795 40.127 38.487 -0.258 0.000 1.199 269 N HN 0.739 nan 8.380 nan 0.000 0.529 270 A N 1.825 124.481 122.820 -0.274 0.000 2.545 270 A HA 0.625 5.267 4.320 0.535 0.000 0.277 270 A C 1.129 178.610 177.584 -0.172 0.000 1.301 270 A CA 0.386 52.312 52.037 -0.184 0.000 0.935 270 A CB -0.112 18.866 19.000 -0.037 0.000 1.093 270 A HN 0.603 nan 8.150 nan 0.000 0.519 271 A N 0.078 122.767 122.820 -0.219 0.000 2.383 271 A HA 0.626 5.268 4.320 0.535 0.000 0.225 271 A C 0.873 178.366 177.584 -0.152 0.000 1.946 271 A CA 0.319 52.263 52.037 -0.155 0.000 0.739 271 A CB 0.366 19.275 19.000 -0.152 0.000 1.405 271 A HN 0.251 nan 8.150 nan 0.000 0.548 272 R N -1.927 118.485 120.500 -0.146 0.000 2.698 272 R HA 0.382 5.043 4.340 0.535 0.000 0.275 272 R C 0.875 177.103 176.300 -0.121 0.000 1.001 272 R CA 0.173 56.196 56.100 -0.128 0.000 0.896 272 R CB 1.379 31.639 30.300 -0.067 0.000 1.218 272 R HN 0.484 nan 8.270 nan 0.000 0.462 273 G N 0.673 109.408 108.800 -0.107 0.000 2.432 273 G HA2 -0.201 4.080 3.960 0.535 0.000 0.219 273 G HA3 -0.201 4.080 3.960 0.535 0.000 0.219 273 G C 1.156 176.051 174.900 -0.008 0.000 1.135 273 G CA 1.005 46.053 45.100 -0.086 0.000 0.767 273 G HN 0.640 nan 8.290 nan 0.000 0.550 274 G N 0.528 109.351 108.800 0.038 0.000 2.559 274 G HA2 -0.013 4.268 3.960 0.535 0.000 0.216 274 G HA3 -0.013 4.268 3.960 0.535 0.000 0.216 274 G C 1.628 176.502 174.900 -0.044 0.000 1.126 274 G CA 0.156 45.289 45.100 0.055 0.000 0.778 274 G HN 0.435 nan 8.290 nan 0.000 0.543 275 L N -0.036 121.178 121.223 -0.015 0.000 2.201 275 L HA 0.047 4.708 4.340 0.535 0.000 0.212 275 L C 0.511 177.382 176.870 0.001 0.000 1.105 275 L CA 0.279 55.111 54.840 -0.012 0.000 0.775 275 L CB -0.136 41.909 42.059 -0.023 0.000 0.913 275 L HN -0.012 nan 8.230 nan 0.000 0.440 276 V N -0.183 119.728 119.914 -0.005 0.000 2.459 276 V HA 0.150 4.591 4.120 0.535 0.000 0.295 276 V C -0.475 175.559 176.094 -0.100 0.000 1.029 276 V CA -0.868 61.404 62.300 -0.045 0.000 0.874 276 V CB 1.897 33.669 31.823 -0.085 0.000 0.985 276 V HN -0.014 nan 8.190 nan 0.000 0.438 277 D N 3.358 123.571 120.400 -0.311 0.000 2.402 277 D HA 0.114 5.075 4.640 0.535 0.000 0.235 277 D C 1.055 177.215 176.300 -0.234 0.000 1.226 277 D CA 0.139 53.788 54.000 -0.585 0.000 0.918 277 D CB 1.049 41.441 40.800 -0.680 0.000 1.043 277 D HN 0.625 nan 8.370 nan 0.000 0.506 278 E N 2.325 122.447 120.200 -0.129 0.000 2.204 278 E HA -0.156 4.515 4.350 0.535 0.000 0.195 278 E C 1.532 178.119 176.600 -0.023 0.000 0.990 278 E CA 0.910 57.287 56.400 -0.039 0.000 0.821 278 E CB 0.348 30.065 29.700 0.028 0.000 0.750 278 E HN 0.471 nan 8.360 nan 0.000 0.477 279 K N 0.245 120.622 120.400 -0.039 0.000 2.026 279 K HA -0.147 4.494 4.320 0.535 0.000 0.208 279 K C 2.210 178.794 176.600 -0.026 0.000 1.048 279 K CA 1.123 57.400 56.287 -0.017 0.000 0.929 279 K CB -0.160 32.331 32.500 -0.015 0.000 0.713 279 K HN 0.066 nan 8.250 nan 0.000 0.439 280 A N 1.687 124.471 122.820 -0.060 0.000 1.858 280 A HA -0.183 4.459 4.320 0.535 0.000 0.216 280 A C 2.131 179.697 177.584 -0.031 0.000 1.190 280 A CA 1.317 53.325 52.037 -0.047 0.000 0.617 280 A CB -0.670 18.287 19.000 -0.072 0.000 0.827 280 A HN 0.239 nan 8.150 nan 0.000 0.443 281 L N -0.077 121.124 121.223 -0.037 0.000 2.042 281 L HA -0.109 4.552 4.340 0.535 0.000 0.210 281 L C 2.685 179.558 176.870 0.006 0.000 1.076 281 L CA 2.280 57.109 54.840 -0.018 0.000 0.749 281 L CB -1.102 40.942 42.059 -0.025 0.000 0.893 281 L HN 0.388 nan 8.230 nan 0.000 0.432 282 A N -1.049 121.780 122.820 0.015 0.000 1.892 282 A HA -0.344 4.297 4.320 0.535 0.000 0.218 282 A C 2.355 179.953 177.584 0.023 0.000 1.188 282 A CA 2.215 54.272 52.037 0.034 0.000 0.631 282 A CB -0.818 18.208 19.000 0.043 0.000 0.822 282 A HN 0.673 nan 8.150 nan 0.000 0.447 283 Q N -1.016 118.791 119.800 0.011 0.000 2.079 283 Q HA -0.082 4.579 4.340 0.535 0.000 0.200 283 Q C 2.279 178.279 176.000 0.000 0.000 0.974 283 Q CA 1.350 57.156 55.803 0.006 0.000 0.840 283 Q CB -0.322 28.417 28.738 0.002 0.000 0.898 283 Q HN 0.643 nan 8.270 nan 0.000 0.430 284 A N 0.596 123.414 122.820 -0.003 0.000 1.908 284 A HA -0.185 4.456 4.320 0.535 0.000 0.218 284 A C 2.006 179.588 177.584 -0.003 0.000 1.181 284 A CA 1.220 53.252 52.037 -0.009 0.000 0.627 284 A CB -0.688 18.305 19.000 -0.013 0.000 0.818 284 A HN 0.416 nan 8.150 nan 0.000 0.445 285 L N -0.824 120.405 121.223 0.011 0.000 2.027 285 L HA -0.200 4.461 4.340 0.535 0.000 0.206 285 L C 2.591 179.464 176.870 0.004 0.000 1.074 285 L CA 1.844 56.696 54.840 0.019 0.000 0.745 285 L CB -0.419 41.666 42.059 0.042 0.000 0.898 285 L HN 0.313 nan 8.230 nan 0.000 0.433 286 K N 0.085 120.489 120.400 0.006 0.000 2.063 286 K HA -0.204 4.437 4.320 0.535 0.000 0.208 286 K C 1.745 178.337 176.600 -0.012 0.000 1.048 286 K CA 1.597 57.882 56.287 -0.002 0.000 0.928 286 K CB -0.130 32.372 32.500 0.004 0.000 0.713 286 K HN 0.369 nan 8.250 nan 0.000 0.442 287 E N -0.720 119.472 120.200 -0.013 0.000 2.502 287 E HA 0.021 4.692 4.350 0.535 0.000 0.194 287 E C 0.865 177.448 176.600 -0.028 0.000 1.062 287 E CA 0.302 56.691 56.400 -0.019 0.000 0.867 287 E CB 0.419 30.109 29.700 -0.018 0.000 0.888 287 E HN 0.519 nan 8.360 nan 0.000 0.510 288 G N 1.846 110.629 108.800 -0.029 0.000 2.212 288 G HA2 -0.393 3.888 3.960 0.535 0.000 0.266 288 G HA3 -0.393 3.888 3.960 0.535 0.000 0.266 288 G C 1.040 175.911 174.900 -0.049 0.000 0.978 288 G CA 0.561 45.637 45.100 -0.040 0.000 0.632 288 G HN 0.270 nan 8.290 nan 0.000 0.537 289 R N -0.421 120.053 120.500 -0.043 0.000 2.127 289 R HA 0.125 4.786 4.340 0.535 0.000 0.238 289 R C 1.043 177.307 176.300 -0.060 0.000 1.134 289 R CA 1.174 57.241 56.100 -0.054 0.000 0.975 289 R CB -0.047 30.225 30.300 -0.047 0.000 0.865 289 R HN 0.500 nan 8.270 nan 0.000 0.447 290 I N 0.407 120.954 120.570 -0.038 0.000 2.406 290 I HA 0.131 4.622 4.170 0.535 0.000 0.290 290 I C 1.257 177.372 176.117 -0.002 0.000 0.999 290 I CA -0.490 60.796 61.300 -0.023 0.000 1.124 290 I CB 1.960 39.969 38.000 0.014 0.000 1.289 290 I HN 0.004 nan 8.210 nan 0.000 0.441 291 R N 3.848 124.324 120.500 -0.040 0.000 2.115 291 R HA 0.106 4.767 4.340 0.535 0.000 0.226 291 R C 0.470 176.910 176.300 0.232 0.000 1.100 291 R CA 0.590 56.682 56.100 -0.014 0.000 0.980 291 R CB 0.367 30.482 30.300 -0.308 0.000 0.875 291 R HN 0.884 nan 8.270 nan 0.000 0.445 292 G N -1.734 107.311 108.800 0.409 0.000 2.519 292 G HA2 0.537 4.819 3.960 0.535 0.000 0.292 292 G HA3 0.537 4.819 3.960 0.535 0.000 0.292 292 G C -2.029 173.066 174.900 0.324 0.000 1.507 292 G CA -0.120 45.236 45.100 0.426 0.000 0.806 292 G HN 0.257 nan 8.290 nan 0.000 0.523 293 A N -0.603 122.339 122.820 0.202 0.000 2.414 293 A HA 1.008 5.650 4.320 0.535 0.000 0.306 293 A C -0.196 177.384 177.584 -0.006 0.000 1.054 293 A CA -0.007 52.073 52.037 0.072 0.000 0.724 293 A CB 1.774 20.801 19.000 0.045 0.000 1.267 293 A HN 2.381 nan 8.150 nan 0.000 0.418 294 A N 2.326 125.064 122.820 -0.137 0.000 2.311 294 A HA 0.706 5.347 4.320 0.535 0.000 0.306 294 A C -1.024 176.293 177.584 -0.445 0.000 1.189 294 A CA -0.290 51.575 52.037 -0.287 0.000 0.791 294 A CB 0.375 19.175 19.000 -0.334 0.000 1.172 294 A HN 0.800 nan 8.150 nan 0.000 0.481 295 L N 2.410 123.368 121.223 -0.441 0.000 2.349 295 L HA 0.355 5.016 4.340 0.535 0.000 0.278 295 L C 0.225 176.803 176.870 -0.487 0.000 0.996 295 L CA -0.496 54.033 54.840 -0.518 0.000 0.825 295 L CB 2.064 43.769 42.059 -0.590 0.000 1.243 295 L HN 0.885 nan 8.230 nan 0.000 0.412 296 D N 1.826 121.967 120.400 -0.432 0.000 2.354 296 D HA 0.070 5.031 4.640 0.535 0.000 0.209 296 D C 0.023 176.162 176.300 -0.269 0.000 1.015 296 D CA 0.403 54.288 54.000 -0.192 0.000 0.867 296 D CB 0.718 41.486 40.800 -0.052 0.000 0.933 296 D HN 0.247 nan 8.370 nan 0.000 0.520 297 V N -1.837 117.740 119.914 -0.562 0.000 3.049 297 V HA 0.717 5.158 4.120 0.535 0.000 0.309 297 V C -1.328 174.318 176.094 -0.746 0.000 1.148 297 V CA -0.976 61.021 62.300 -0.505 0.000 0.990 297 V CB 1.835 33.358 31.823 -0.499 0.000 1.039 297 V HN 0.027 nan 8.190 nan 0.000 0.430 298 H N 0.068 119.049 119.070 -0.149 0.000 2.961 298 H HA 0.531 5.410 4.556 0.539 0.000 0.371 298 H C 0.464 175.796 175.328 0.007 0.000 1.190 298 H CA -0.338 55.658 56.048 -0.087 0.000 1.138 298 H CB 2.085 31.800 29.762 -0.077 0.000 1.816 298 H HN 0.755 nan 8.280 nan 0.000 0.551 299 E N 0.709 120.999 120.200 0.151 0.000 2.086 299 E HA -0.149 4.523 4.350 0.535 0.000 0.200 299 E C 0.127 176.824 176.600 0.161 0.000 1.012 299 E CA 1.608 58.101 56.400 0.155 0.000 0.812 299 E CB 0.191 29.994 29.700 0.173 0.000 0.743 299 E HN 0.261 nan 8.360 nan 0.000 0.453 300 S N 0.434 116.240 115.700 0.177 0.000 2.640 300 S HA 0.153 4.944 4.470 0.535 0.000 0.320 300 S C -1.155 173.545 174.600 0.166 0.000 1.097 300 S CA -0.793 57.497 58.200 0.150 0.000 1.092 300 S CB 0.601 63.873 63.200 0.120 0.000 0.988 300 S HN 0.058 nan 8.310 nan 0.000 0.470 301 E N 4.404 124.704 120.200 0.167 0.000 2.202 301 E HA 0.500 5.172 4.350 0.535 0.000 0.272 301 E C -2.321 174.352 176.600 0.122 0.000 0.951 301 E CA -2.164 54.340 56.400 0.173 0.000 0.813 301 E CB 0.680 30.536 29.700 0.260 0.000 1.151 301 E HN 0.532 nan 8.360 nan 0.000 0.398 302 P HA 0.139 nan 4.420 nan 0.000 0.279 302 P C -0.922 176.397 177.300 0.032 0.000 1.239 302 P CA -0.396 62.754 63.100 0.082 0.000 0.789 302 P CB 0.436 32.161 31.700 0.042 0.000 0.933 303 F N 1.904 121.739 119.950 -0.191 0.000 2.429 303 F HA 0.384 5.234 4.527 0.539 0.000 0.348 303 F C 0.367 175.991 175.800 -0.295 0.000 1.109 303 F CA 0.118 57.887 58.000 -0.385 0.000 1.232 303 F CB 0.951 39.429 39.000 -0.869 0.000 1.157 303 F HN 0.365 nan 8.300 nan 0.000 0.564 304 S N 4.921 119.842 115.700 -1.298 0.000 2.549 304 S HA 0.412 5.203 4.470 0.535 0.000 0.280 304 S C 0.219 174.012 174.600 -1.345 0.000 1.109 304 S CA -0.665 56.884 58.200 -1.085 0.000 0.905 304 S CB 0.652 63.585 63.200 -0.445 0.000 1.081 304 S HN 0.614 nan 8.310 nan 0.000 0.477 305 F N 2.237 121.761 119.950 -0.711 0.000 2.558 305 F HA 0.184 5.032 4.527 0.535 0.000 0.298 305 F C 2.401 178.096 175.800 -0.175 0.000 1.119 305 F CA 0.753 58.556 58.000 -0.327 0.000 1.451 305 F CB 0.108 39.059 39.000 -0.083 0.000 1.091 305 F HN 0.757 nan 8.300 nan 0.000 0.563 306 A N -0.983 121.817 122.820 -0.034 0.000 2.169 306 A HA 0.077 4.718 4.320 0.535 0.000 0.212 306 A C 0.732 178.297 177.584 -0.031 0.000 1.153 306 A CA 0.403 52.433 52.037 -0.012 0.000 0.756 306 A CB -0.121 18.866 19.000 -0.022 0.000 0.813 306 A HN 0.311 nan 8.150 nan 0.000 0.471 307 Q N -1.666 118.083 119.800 -0.085 0.000 2.397 307 Q HA 0.519 5.180 4.340 0.535 0.000 0.275 307 Q C -0.100 175.892 176.000 -0.013 0.000 1.090 307 Q CA -0.060 55.710 55.803 -0.054 0.000 0.809 307 Q CB 2.362 31.047 28.738 -0.088 0.000 1.362 307 Q HN 0.745 nan 8.270 nan 0.000 0.431 308 G N 1.625 110.445 108.800 0.033 0.000 2.566 308 G HA2 -0.160 4.121 3.960 0.535 0.000 0.599 308 G HA3 -0.160 4.121 3.960 0.535 0.000 0.599 308 G C -2.387 172.569 174.900 0.093 0.000 1.292 308 G CA -0.792 44.353 45.100 0.075 0.000 0.922 308 G HN 0.502 nan 8.290 nan 0.000 0.514 309 P HA 0.116 nan 4.420 nan 0.000 0.223 309 P C 1.729 179.092 177.300 0.105 0.000 1.151 309 P CA 0.826 63.978 63.100 0.087 0.000 0.787 309 P CB 0.042 31.786 31.700 0.074 0.000 0.788 310 L N -1.079 120.239 121.223 0.157 0.000 2.627 310 L HA 0.052 4.713 4.340 0.535 0.000 0.232 310 L C 2.410 179.411 176.870 0.219 0.000 1.150 310 L CA 0.062 55.018 54.840 0.193 0.000 0.917 310 L CB -0.643 41.568 42.059 0.254 0.000 1.104 310 L HN -0.068 nan 8.230 nan 0.000 0.445 311 K N 0.965 121.463 120.400 0.163 0.000 2.013 311 K HA -0.250 4.391 4.320 0.535 0.000 0.225 311 K C 0.828 177.519 176.600 0.151 0.000 1.056 311 K CA 2.345 58.717 56.287 0.141 0.000 0.971 311 K CB -0.459 32.091 32.500 0.083 0.000 0.731 311 K HN 0.481 nan 8.250 nan 0.000 0.450 312 D N -0.166 120.298 120.400 0.107 0.000 2.738 312 D HA 0.353 5.314 4.640 0.535 0.000 0.246 312 D C -0.643 175.702 176.300 0.076 0.000 1.270 312 D CA 0.390 54.438 54.000 0.080 0.000 0.833 312 D CB 0.401 41.228 40.800 0.046 0.000 1.040 312 D HN 0.520 nan 8.370 nan 0.000 0.487 313 A N 2.323 125.213 122.820 0.117 0.000 2.328 313 A HA 0.524 5.166 4.320 0.535 0.000 0.284 313 A C -2.083 175.554 177.584 0.088 0.000 1.160 313 A CA -0.972 51.125 52.037 0.099 0.000 0.818 313 A CB 0.630 19.704 19.000 0.122 0.000 1.087 313 A HN -0.020 nan 8.150 nan 0.000 0.504 314 P HA 0.282 nan 4.420 nan 0.000 0.278 314 P C -0.578 176.726 177.300 0.007 0.000 1.266 314 P CA -0.473 62.621 63.100 -0.011 0.000 0.807 314 P CB 0.198 31.864 31.700 -0.056 0.000 1.094 315 N N -1.975 116.673 118.700 -0.088 0.000 2.727 315 N HA -0.175 4.886 4.740 0.535 0.000 0.249 315 N C -0.731 174.972 175.510 0.322 0.000 1.048 315 N CA 0.522 53.535 53.050 -0.061 0.000 0.714 315 N CB -1.668 36.766 38.487 -0.088 0.000 0.959 315 N HN 0.391 nan 8.380 nan 0.000 0.544 316 L N 0.692 122.139 121.223 0.373 0.000 2.322 316 L HA 0.562 5.223 4.340 0.535 0.000 0.281 316 L C -0.166 176.983 176.870 0.466 0.000 1.014 316 L CA -0.825 54.244 54.840 0.382 0.000 0.815 316 L CB 1.052 43.322 42.059 0.353 0.000 1.247 316 L HN 0.114 nan 8.230 nan 0.000 0.421 317 I N 3.107 123.845 120.570 0.281 0.000 2.412 317 I HA 0.395 4.886 4.170 0.535 0.000 0.296 317 I C -0.766 175.433 176.117 0.136 0.000 0.987 317 I CA -0.451 60.958 61.300 0.182 0.000 1.180 317 I CB 1.830 39.808 38.000 -0.036 0.000 1.340 317 I HN 0.549 nan 8.210 nan 0.000 0.455 318 C N 3.247 122.692 119.300 0.241 0.000 2.698 318 C HA 0.702 5.483 4.460 0.535 0.000 0.309 318 C C 0.221 175.313 174.990 0.170 0.000 1.186 318 C CA -0.532 58.532 59.018 0.078 0.000 1.474 318 C CB 1.826 29.458 27.740 -0.179 0.000 2.020 318 C HN 0.842 nan 8.230 nan 0.000 0.474 319 T N -0.693 113.948 114.554 0.144 0.000 2.916 319 T HA 0.703 5.374 4.350 0.535 0.000 0.292 319 T C -2.952 171.859 174.700 0.185 0.000 1.055 319 T CA -1.717 60.493 62.100 0.183 0.000 1.009 319 T CB 1.989 70.985 68.868 0.214 0.000 1.118 319 T HN 0.462 nan 8.240 nan 0.000 0.497 320 P HA 0.245 nan 4.420 nan 0.000 0.209 320 P C -0.198 177.278 177.300 0.292 0.000 1.843 320 P CA -0.007 63.217 63.100 0.206 0.000 0.985 320 P CB -1.321 30.470 31.700 0.152 0.000 1.904 321 H N 0.570 119.746 119.070 0.176 0.000 2.750 321 H HA -0.154 4.724 4.556 0.537 0.000 0.327 321 H C 0.240 175.734 175.328 0.277 0.000 1.199 321 H CA 0.666 56.825 56.048 0.184 0.000 1.149 321 H CB -1.207 28.638 29.762 0.139 0.000 1.543 321 H HN 0.378 nan 8.280 nan 0.000 0.427 322 T N -3.139 111.624 114.554 0.348 0.000 3.003 322 T HA 0.462 5.133 4.350 0.535 0.000 0.261 322 T C 2.050 176.791 174.700 0.070 0.000 1.003 322 T CA 0.335 62.516 62.100 0.134 0.000 0.917 322 T CB 0.345 69.236 68.868 0.039 0.000 1.084 322 T HN 0.482 nan 8.240 nan 0.000 0.522 323 A N 2.602 125.558 122.820 0.227 0.000 1.971 323 A HA -0.127 4.514 4.320 0.535 0.000 0.222 323 A C 2.176 179.856 177.584 0.160 0.000 1.182 323 A CA 1.931 54.071 52.037 0.171 0.000 0.649 323 A CB -1.445 17.677 19.000 0.203 0.000 0.818 323 A HN 0.912 nan 8.150 nan 0.000 0.458 324 W N -1.841 119.540 121.300 0.135 0.000 2.467 324 W HA 0.029 5.009 4.660 0.534 0.000 0.275 324 W C 0.602 177.189 176.519 0.112 0.000 1.239 324 W CA 0.452 57.863 57.345 0.109 0.000 1.266 324 W CB -1.160 28.370 29.460 0.117 0.000 1.112 324 W HN 0.341 nan 8.180 nan 0.000 0.576 325 Y N 4.082 123.800 120.300 -0.969 0.000 2.377 325 Y HA 0.341 5.211 4.550 0.534 0.000 0.330 325 Y C 0.276 175.879 175.900 -0.495 0.000 1.108 325 Y CA -0.074 57.302 58.100 -1.206 0.000 1.308 325 Y CB 0.715 38.360 38.460 -1.358 0.000 1.216 325 Y HN 0.018 nan 8.280 nan 0.000 0.518 326 S N 2.851 117.791 115.700 -1.266 0.000 2.570 326 S HA 0.231 5.022 4.470 0.535 0.000 0.270 326 S C 0.499 174.456 174.600 -1.071 0.000 1.149 326 S CA -0.436 57.094 58.200 -1.117 0.000 0.837 326 S CB 1.463 64.385 63.200 -0.464 0.000 1.124 326 S HN 0.828 nan 8.310 nan 0.000 0.465 327 E N 0.960 120.754 120.200 -0.676 0.000 2.070 327 E HA -0.294 4.377 4.350 0.535 0.000 0.197 327 E C 1.513 178.013 176.600 -0.167 0.000 1.004 327 E CA 2.213 58.441 56.400 -0.286 0.000 0.805 327 E CB -0.295 29.332 29.700 -0.122 0.000 0.744 327 E HN 0.718 nan 8.360 nan 0.000 0.451 328 Q N 0.245 119.947 119.800 -0.164 0.000 2.079 328 Q HA -0.008 4.654 4.340 0.535 0.000 0.200 328 Q C 2.097 178.065 176.000 -0.054 0.000 0.974 328 Q CA 1.665 57.417 55.803 -0.084 0.000 0.840 328 Q CB -0.273 28.418 28.738 -0.079 0.000 0.898 328 Q HN 0.422 nan 8.270 nan 0.000 0.430 329 A N 0.025 122.793 122.820 -0.088 0.000 1.898 329 A HA -0.182 4.459 4.320 0.535 0.000 0.216 329 A C 2.247 179.903 177.584 0.121 0.000 1.181 329 A CA 1.630 53.673 52.037 0.010 0.000 0.620 329 A CB -0.930 18.073 19.000 0.006 0.000 0.819 329 A HN 0.318 nan 8.150 nan 0.000 0.442 330 S N -0.763 115.008 115.700 0.118 0.000 2.370 330 S HA -0.158 4.634 4.470 0.535 0.000 0.226 330 S C 1.933 176.664 174.600 0.219 0.000 1.033 330 S CA 1.632 60.031 58.200 0.331 0.000 1.011 330 S CB -0.438 62.985 63.200 0.372 0.000 0.852 330 S HN 0.472 nan 8.310 nan 0.000 0.457 331 L N 1.981 123.276 121.223 0.119 0.000 2.027 331 L HA 0.024 4.686 4.340 0.535 0.000 0.206 331 L C 2.330 179.243 176.870 0.071 0.000 1.074 331 L CA 2.277 57.168 54.840 0.085 0.000 0.745 331 L CB -0.913 41.175 42.059 0.048 0.000 0.898 331 L HN 0.407 nan 8.230 nan 0.000 0.433 332 E N -0.466 119.770 120.200 0.060 0.000 2.058 332 E HA -0.293 4.378 4.350 0.535 0.000 0.194 332 E C 2.198 178.829 176.600 0.051 0.000 0.997 332 E CA 2.158 58.585 56.400 0.045 0.000 0.801 332 E CB -0.201 29.521 29.700 0.036 0.000 0.746 332 E HN 0.713 nan 8.360 nan 0.000 0.450 333 M N -0.937 118.711 119.600 0.080 0.000 2.288 333 M HA 0.007 4.809 4.480 0.535 0.000 0.266 333 M C 2.119 178.439 176.300 0.035 0.000 1.072 333 M CA 1.084 56.420 55.300 0.060 0.000 1.132 333 M CB -0.179 32.472 32.600 0.085 0.000 1.386 333 M HN -0.135 nan 8.290 nan 0.000 0.432 334 R N 1.067 121.608 120.500 0.067 0.000 2.073 334 R HA -0.057 4.604 4.340 0.535 0.000 0.234 334 R C 2.183 178.497 176.300 0.024 0.000 1.134 334 R CA 2.003 58.130 56.100 0.047 0.000 0.952 334 R CB -0.423 29.934 30.300 0.095 0.000 0.850 334 R HN 0.578 nan 8.270 nan 0.000 0.433 335 E N 0.372 120.591 120.200 0.031 0.000 2.085 335 E HA -0.195 4.476 4.350 0.535 0.000 0.194 335 E C 2.029 178.632 176.600 0.004 0.000 0.994 335 E CA 1.220 57.630 56.400 0.017 0.000 0.801 335 E CB -0.088 29.624 29.700 0.019 0.000 0.743 335 E HN 0.367 nan 8.360 nan 0.000 0.453 336 A N 1.236 124.057 122.820 0.002 0.000 1.930 336 A HA -0.079 4.562 4.320 0.535 0.000 0.217 336 A C 2.329 179.899 177.584 -0.024 0.000 1.175 336 A CA 1.604 53.635 52.037 -0.010 0.000 0.627 336 A CB -0.439 18.557 19.000 -0.007 0.000 0.815 336 A HN 0.295 nan 8.150 nan 0.000 0.443 337 A N -0.257 122.544 122.820 -0.031 0.000 1.929 337 A HA 0.270 4.911 4.320 0.535 0.000 0.216 337 A C 2.455 180.013 177.584 -0.042 0.000 1.176 337 A CA 1.691 53.697 52.037 -0.053 0.000 0.628 337 A CB -0.871 18.078 19.000 -0.085 0.000 0.816 337 A HN 0.976 nan 8.150 nan 0.000 0.444 338 A N -0.902 121.903 122.820 -0.025 0.000 1.933 338 A HA -0.093 4.548 4.320 0.535 0.000 0.218 338 A C 2.267 179.841 177.584 -0.017 0.000 1.175 338 A CA 2.262 54.290 52.037 -0.015 0.000 0.628 338 A CB -1.174 17.827 19.000 0.000 0.000 0.814 338 A HN 0.401 nan 8.150 nan 0.000 0.444 339 T N -0.754 113.789 114.554 -0.018 0.000 2.867 339 T HA -0.089 4.582 4.350 0.535 0.000 0.268 339 T C 1.868 176.550 174.700 -0.029 0.000 1.057 339 T CA 1.635 63.723 62.100 -0.020 0.000 1.136 339 T CB -0.126 68.731 68.868 -0.017 0.000 0.874 339 T HN 0.644 nan 8.240 nan 0.000 0.466 340 E N 0.845 121.023 120.200 -0.037 0.000 2.047 340 E HA -0.064 4.607 4.350 0.535 0.000 0.191 340 E C 2.054 178.624 176.600 -0.049 0.000 0.987 340 E CA 0.787 57.158 56.400 -0.049 0.000 0.799 340 E CB -0.281 29.384 29.700 -0.059 0.000 0.752 340 E HN 0.264 nan 8.360 nan 0.000 0.449 341 I N 0.952 121.496 120.570 -0.044 0.000 2.208 341 I HA -0.286 4.205 4.170 0.535 0.000 0.245 341 I C 2.560 178.660 176.117 -0.029 0.000 1.097 341 I CA 1.556 62.834 61.300 -0.037 0.000 1.363 341 I CB -1.023 36.960 38.000 -0.028 0.000 1.051 341 I HN 0.251 nan 8.210 nan 0.000 0.413 342 R N 1.118 121.604 120.500 -0.023 0.000 2.091 342 R HA -0.182 4.479 4.340 0.535 0.000 0.238 342 R C 2.438 178.723 176.300 -0.024 0.000 1.136 342 R CA 1.526 57.615 56.100 -0.018 0.000 0.959 342 R CB -0.138 30.153 30.300 -0.014 0.000 0.856 342 R HN 0.281 nan 8.270 nan 0.000 0.437 343 R N -0.256 120.225 120.500 -0.032 0.000 2.092 343 R HA -0.052 4.609 4.340 0.535 0.000 0.231 343 R C 2.350 178.624 176.300 -0.043 0.000 1.119 343 R CA 1.260 57.337 56.100 -0.038 0.000 0.970 343 R CB -0.285 29.986 30.300 -0.047 0.000 0.864 343 R HN 0.303 nan 8.270 nan 0.000 0.440 344 A N 1.015 123.807 122.820 -0.047 0.000 1.933 344 A HA -0.123 4.518 4.320 0.535 0.000 0.218 344 A C 2.076 179.642 177.584 -0.029 0.000 1.175 344 A CA 1.177 53.185 52.037 -0.049 0.000 0.628 344 A CB -0.351 18.617 19.000 -0.053 0.000 0.814 344 A HN 0.177 nan 8.150 nan 0.000 0.444 345 I N -0.189 120.368 120.570 -0.021 0.000 2.277 345 I HA -0.164 4.327 4.170 0.535 0.000 0.243 345 I C 2.798 178.908 176.117 -0.011 0.000 1.094 345 I CA 1.722 63.016 61.300 -0.010 0.000 1.393 345 I CB -0.470 37.527 38.000 -0.005 0.000 1.078 345 I HN 0.505 nan 8.210 nan 0.000 0.417 346 T N -1.508 113.036 114.554 -0.015 0.000 2.985 346 T HA 0.128 4.799 4.350 0.535 0.000 0.266 346 T C 1.081 175.770 174.700 -0.019 0.000 1.076 346 T CA 0.597 62.688 62.100 -0.014 0.000 1.135 346 T CB -0.512 68.348 68.868 -0.015 0.000 0.890 346 T HN 0.331 nan 8.240 nan 0.000 0.480 347 G N 1.426 110.211 108.800 -0.026 0.000 2.828 347 G HA2 0.605 4.886 3.960 0.535 0.000 0.244 347 G HA3 0.605 4.886 3.960 0.535 0.000 0.244 347 G C -0.767 174.111 174.900 -0.036 0.000 1.365 347 G CA -1.364 43.716 45.100 -0.033 0.000 1.041 347 G HN 0.641 nan 8.290 nan 0.000 0.560 348 R N -1.156 119.315 120.500 -0.048 0.000 2.407 348 R HA 0.582 5.243 4.340 0.535 0.000 0.303 348 R C -1.236 175.010 176.300 -0.090 0.000 0.981 348 R CA -0.428 55.639 56.100 -0.056 0.000 0.905 348 R CB 1.358 31.623 30.300 -0.057 0.000 1.099 348 R HN 0.192 nan 8.270 nan 0.000 0.459 349 I N 3.445 123.958 120.570 -0.094 0.000 2.321 349 I HA 0.256 4.748 4.170 0.535 0.000 0.291 349 I C -1.383 174.559 176.117 -0.291 0.000 0.998 349 I CA -1.826 59.364 61.300 -0.183 0.000 1.227 349 I CB 0.878 38.809 38.000 -0.114 0.000 1.368 349 I HN 0.759 nan 8.210 nan 0.000 0.466 350 P HA 0.226 nan 4.420 nan 0.000 0.275 350 P C 0.816 177.964 177.300 -0.254 0.000 1.310 350 P CA 0.173 62.996 63.100 -0.460 0.000 0.904 350 P CB 0.648 31.957 31.700 -0.651 0.000 1.381 351 E N 0.222 120.312 120.200 -0.183 0.000 2.110 351 E HA -0.079 4.592 4.350 0.535 0.000 0.193 351 E C 2.056 178.594 176.600 -0.104 0.000 0.988 351 E CA 1.286 57.612 56.400 -0.123 0.000 0.804 351 E CB -0.778 28.867 29.700 -0.093 0.000 0.745 351 E HN 0.092 nan 8.360 nan 0.000 0.458 352 S N -0.224 115.415 115.700 -0.102 0.000 2.515 352 S HA 0.074 4.865 4.470 0.535 0.000 0.231 352 S C 0.515 175.065 174.600 -0.084 0.000 0.987 352 S CA 0.041 58.193 58.200 -0.080 0.000 0.936 352 S CB -0.066 63.094 63.200 -0.068 0.000 0.766 352 S HN 0.113 nan 8.310 nan 0.000 0.528 353 L N 1.486 122.644 121.223 -0.109 0.000 2.380 353 L HA 0.306 4.967 4.340 0.535 0.000 0.273 353 L C 1.479 178.294 176.870 -0.092 0.000 1.138 353 L CA -0.314 54.461 54.840 -0.108 0.000 0.832 353 L CB 0.552 42.524 42.059 -0.145 0.000 1.124 353 L HN 0.051 nan 8.230 nan 0.000 0.454 354 R N 2.183 122.636 120.500 -0.078 0.000 2.075 354 R HA -0.001 4.660 4.340 0.535 0.000 0.226 354 R C 0.317 176.577 176.300 -0.068 0.000 1.114 354 R CA 1.345 57.407 56.100 -0.064 0.000 0.972 354 R CB 0.179 30.448 30.300 -0.052 0.000 0.869 354 R HN 0.688 nan 8.270 nan 0.000 0.437 355 N N -0.572 118.081 118.700 -0.078 0.000 2.723 355 N HA 0.152 5.213 4.740 0.535 0.000 0.290 355 N C -1.785 173.656 175.510 -0.114 0.000 1.882 355 N CA -0.348 52.653 53.050 -0.081 0.000 0.851 355 N CB 1.271 39.720 38.487 -0.063 0.000 1.234 355 N HN 0.150 nan 8.380 nan 0.000 0.491 356 C N 1.564 120.786 119.300 -0.131 0.000 2.499 356 C HA 0.283 5.064 4.460 0.535 0.000 0.386 356 C C 1.804 176.685 174.990 -0.181 0.000 1.293 356 C CA -0.465 58.453 59.018 -0.167 0.000 1.884 356 C CB -0.806 26.822 27.740 -0.187 0.000 2.509 356 C HN 0.531 nan 8.230 nan 0.000 0.566 357 V N 4.179 123.942 119.914 -0.252 0.000 3.514 357 V HA 0.305 4.746 4.120 0.535 0.000 0.301 357 V C 0.624 176.560 176.094 -0.262 0.000 1.346 357 V CA 0.662 62.763 62.300 -0.331 0.000 1.156 357 V CB -0.875 30.502 31.823 -0.743 0.000 1.029 357 V HN 0.947 nan 8.190 nan 0.000 0.428 358 N N 0.084 118.683 118.700 -0.168 0.000 2.703 358 N HA 0.208 5.269 4.740 0.535 0.000 0.283 358 N C -0.496 175.017 175.510 0.006 0.000 1.851 358 N CA -0.451 52.554 53.050 -0.075 0.000 0.826 358 N CB 0.250 38.706 38.487 -0.051 0.000 1.239 358 N HN 0.426 nan 8.380 nan 0.000 0.495 359 K N 1.285 121.682 120.400 -0.006 0.000 2.449 359 K HA 0.050 4.691 4.320 0.535 0.000 0.237 359 K C -0.018 176.630 176.600 0.079 0.000 1.265 359 K CA 0.053 56.371 56.287 0.052 0.000 1.193 359 K CB -0.099 32.404 32.500 0.005 0.000 1.515 359 K HN 0.539 nan 8.250 nan 0.000 0.259 360 E N 1.016 121.282 120.200 0.111 0.000 3.575 360 E HA 0.076 4.747 4.350 0.535 0.000 0.201 360 E C -0.696 175.996 176.600 0.154 0.000 0.999 360 E CA -0.613 55.850 56.400 0.105 0.000 1.315 360 E CB 0.062 29.799 29.700 0.061 0.000 1.146 360 E HN 0.198 nan 8.360 nan 0.000 0.453 361 F N 1.359 121.339 119.950 0.049 0.000 2.375 361 F HA 0.438 5.286 4.527 0.534 0.000 0.333 361 F C 0.263 176.194 175.800 0.217 0.000 1.104 361 F CA -0.515 57.547 58.000 0.102 0.000 1.149 361 F CB 0.333 39.380 39.000 0.078 0.000 1.190 361 F HN 0.182 nan 8.300 nan 0.000 0.533 362 F N 0.000 119.435 119.950 -0.858 0.000 2.286 362 F HA 0.000 4.848 4.527 0.534 0.000 0.279 362 F CA 0.000 57.648 58.000 -0.587 0.000 1.383 362 F CB 0.000 38.715 39.000 -0.474 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574