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 3f2r_1_A DATA FIRST_RESID 81 DATA SEQUENCE EQPEPRTRRR AYLWCKEFLP GAWRGLREDE FHISVIRGGL SNMLFQCSLP DATA SEQUENCE DTTATLGDEP RKVLLRLYGX XXXXXXXXXX XXXXXXXXXX XXXXXAMVLE DATA SEQUENCE SVMFAILAER SLGPKLYGIF PQGRLEQFIP SRRLDTEELS LPDISAEIAE DATA SEQUENCE KMATFHGMKM PFNKEPKWLF GTMEKYLKEV LRIKFTEESR IKKLHKLLSY DATA SEQUENCE NLPLELENLR SLLESTPSPV VFCHNDCQEG NILLLEGREN SEKQKLMLID DATA SEQUENCE FEYSSYNYRG FDIGNHFCEW MYDYSYEKYP FFRANIRKYP TKKQQLHFIS DATA SEQUENCE SYLPAFQXDF ENLSTEEKSI IKEEMLLEVN RFALASHFLW GLWSIVQAKI DATA SEQUENCE SSIEFGYMDY AQARFDAYFH QKRKL 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 81 E HA 0.000 nan 4.350 nan 0.000 0.291 81 E C 0.000 176.643 176.600 0.072 0.000 1.382 81 E CA 0.000 56.429 56.400 0.048 0.000 0.976 81 E CB 0.000 29.726 29.700 0.043 0.000 0.812 82 Q N 2.610 122.451 119.800 0.067 0.000 2.243 82 Q HA 0.552 5.215 4.340 0.537 0.000 0.252 82 Q C -1.932 174.136 176.000 0.113 0.000 0.909 82 Q CA -1.760 54.090 55.803 0.079 0.000 0.922 82 Q CB 1.632 30.396 28.738 0.044 0.000 1.215 82 Q HN 0.653 nan 8.270 nan 0.000 0.427 83 P HA 0.107 nan 4.420 nan 0.000 0.275 83 P C -0.242 177.122 177.300 0.108 0.000 1.270 83 P CA -0.329 62.889 63.100 0.195 0.000 0.791 83 P CB 0.894 32.718 31.700 0.208 0.000 1.089 84 E N 0.202 120.462 120.200 0.099 0.000 2.349 84 E HA 0.125 4.797 4.350 0.537 0.000 0.262 84 E C -1.602 175.017 176.600 0.032 0.000 1.088 84 E CA -1.744 54.691 56.400 0.058 0.000 0.899 84 E CB -0.570 29.165 29.700 0.059 0.000 1.044 84 E HN 0.267 nan 8.360 nan 0.000 0.420 85 P HA -0.219 nan 4.420 nan 0.000 0.216 85 P C 1.403 178.690 177.300 -0.022 0.000 1.150 85 P CA 2.560 65.658 63.100 -0.004 0.000 0.843 85 P CB 0.158 31.852 31.700 -0.009 0.000 0.787 86 R N -0.542 119.945 120.500 -0.022 0.000 2.081 86 R HA -0.103 4.559 4.340 0.537 0.000 0.235 86 R C 2.274 178.526 176.300 -0.080 0.000 1.131 86 R CA 2.398 58.468 56.100 -0.049 0.000 0.960 86 R CB -2.386 27.896 30.300 -0.030 0.000 0.856 86 R HN 0.237 nan 8.270 nan 0.000 0.436 87 T N 0.032 114.554 114.554 -0.053 0.000 2.674 87 T HA -0.142 4.530 4.350 0.537 0.000 0.265 87 T C 2.069 176.697 174.700 -0.120 0.000 1.039 87 T CA 1.346 63.386 62.100 -0.099 0.000 1.150 87 T CB -0.333 68.470 68.868 -0.108 0.000 0.864 87 T HN 0.584 nan 8.240 nan 0.000 0.427 88 R N 1.124 121.600 120.500 -0.039 0.000 2.133 88 R HA -0.204 4.458 4.340 0.537 0.000 0.247 88 R C 2.688 179.001 176.300 0.022 0.000 1.151 88 R CA 2.051 58.199 56.100 0.079 0.000 0.971 88 R CB -0.246 30.109 30.300 0.092 0.000 0.866 88 R HN 0.388 nan 8.270 nan 0.000 0.447 89 R N 1.026 121.480 120.500 -0.076 0.000 2.073 89 R HA -0.001 4.661 4.340 0.537 0.000 0.229 89 R C 2.313 178.459 176.300 -0.258 0.000 1.120 89 R CA 1.470 57.501 56.100 -0.115 0.000 0.967 89 R CB -0.970 29.264 30.300 -0.110 0.000 0.862 89 R HN 0.401 nan 8.270 nan 0.000 0.436 90 R N -0.011 120.247 120.500 -0.403 0.000 2.073 90 R HA 0.011 4.674 4.340 0.537 0.000 0.234 90 R C 2.839 178.551 176.300 -0.980 0.000 1.134 90 R CA 1.341 56.915 56.100 -0.878 0.000 0.952 90 R CB -0.496 29.254 30.300 -0.917 0.000 0.850 90 R HN 0.515 nan 8.270 nan 0.000 0.433 91 A N 0.781 123.378 122.820 -0.371 0.000 1.883 91 A HA -0.254 4.388 4.320 0.537 0.000 0.217 91 A C 2.026 179.441 177.584 -0.280 0.000 1.186 91 A CA 1.546 53.581 52.037 -0.003 0.000 0.624 91 A CB -0.862 18.232 19.000 0.156 0.000 0.822 91 A HN 0.505 nan 8.150 nan 0.000 0.444 92 Y N 0.273 120.101 120.300 -0.785 0.000 2.128 92 Y HA -0.182 4.690 4.550 0.537 0.000 0.284 92 Y C 1.913 177.461 175.900 -0.586 0.000 1.154 92 Y CA 1.949 59.303 58.100 -1.244 0.000 1.149 92 Y CB -0.522 37.355 38.460 -0.973 0.000 0.976 92 Y HN 0.201 nan 8.280 nan 0.000 0.505 93 L N -1.325 119.445 121.223 -0.755 0.000 2.141 93 L HA -0.211 4.452 4.340 0.537 0.000 0.209 93 L C 2.334 178.954 176.870 -0.417 0.000 1.094 93 L CA 0.632 55.057 54.840 -0.692 0.000 0.763 93 L CB -0.526 41.191 42.059 -0.570 0.000 0.908 93 L HN 0.372 nan 8.230 nan 0.000 0.437 94 W N -0.977 120.100 121.300 -0.372 0.000 2.381 94 W HA -0.149 4.836 4.660 0.541 0.000 0.301 94 W C 2.615 179.029 176.519 -0.174 0.000 1.205 94 W CA 0.525 57.667 57.345 -0.337 0.000 1.285 94 W CB -1.192 27.849 29.460 -0.697 0.000 1.133 94 W HN 0.227 nan 8.180 nan 0.000 0.521 95 C N -0.122 119.139 119.300 -0.066 0.000 2.462 95 C HA -0.157 4.625 4.460 0.537 0.000 0.278 95 C C 2.783 177.690 174.990 -0.140 0.000 1.253 95 C CA 1.237 60.127 59.018 -0.214 0.000 1.713 95 C CB -1.156 26.417 27.740 -0.278 0.000 2.049 95 C HN 0.314 nan 8.230 nan 0.000 0.477 96 K N 0.817 121.117 120.400 -0.166 0.000 2.103 96 K HA -0.199 4.443 4.320 0.537 0.000 0.207 96 K C 1.764 178.323 176.600 -0.068 0.000 1.048 96 K CA 1.705 57.922 56.287 -0.117 0.000 0.930 96 K CB -0.129 32.087 32.500 -0.474 0.000 0.716 96 K HN 0.595 nan 8.250 nan 0.000 0.444 97 E N -1.207 118.947 120.200 -0.078 0.000 2.216 97 E HA -0.041 4.631 4.350 0.537 0.000 0.192 97 E C 1.697 178.218 176.600 -0.130 0.000 0.973 97 E CA 0.552 56.890 56.400 -0.102 0.000 0.851 97 E CB 0.104 29.719 29.700 -0.143 0.000 0.804 97 E HN 0.275 nan 8.360 nan 0.000 0.477 98 F N 0.780 120.697 119.950 -0.056 0.000 2.446 98 F HA 0.138 4.987 4.527 0.538 0.000 0.292 98 F C 0.992 176.770 175.800 -0.037 0.000 1.096 98 F CA 0.192 58.185 58.000 -0.012 0.000 1.438 98 F CB 0.470 39.490 39.000 0.035 0.000 1.107 98 F HN -0.179 nan 8.300 nan 0.000 0.546 99 L N 2.212 123.454 121.223 0.033 0.000 2.307 99 L HA 0.342 5.004 4.340 0.537 0.000 0.282 99 L C -2.136 174.771 176.870 0.062 0.000 1.051 99 L CA -2.062 52.720 54.840 -0.097 0.000 0.804 99 L CB 0.911 42.590 42.059 -0.634 0.000 1.197 99 L HN -0.240 nan 8.230 nan 0.000 0.431 100 P HA 0.365 nan 4.420 nan 0.000 0.297 100 P C 0.249 177.678 177.300 0.215 0.000 1.307 100 P CA 0.157 63.338 63.100 0.136 0.000 0.773 100 P CB 1.267 33.028 31.700 0.102 0.000 1.265 101 G N -0.036 108.851 108.800 0.145 0.000 2.547 101 G HA2 -0.283 3.999 3.960 0.537 0.000 0.271 101 G HA3 -0.283 3.999 3.960 0.537 0.000 0.271 101 G C 1.141 176.105 174.900 0.106 0.000 1.209 101 G CA 0.976 46.146 45.100 0.116 0.000 0.959 101 G HN 0.619 nan 8.290 nan 0.000 0.563 102 A N -1.040 121.799 122.820 0.032 0.000 2.084 102 A HA 0.009 4.651 4.320 0.537 0.000 0.221 102 A C 2.124 179.691 177.584 -0.028 0.000 1.161 102 A CA 2.296 54.302 52.037 -0.052 0.000 0.653 102 A CB -0.656 18.245 19.000 -0.165 0.000 0.802 102 A HN 0.854 nan 8.150 nan 0.000 0.457 103 W N -0.132 121.191 121.300 0.038 0.000 2.363 103 W HA -0.145 4.838 4.660 0.539 0.000 0.296 103 W C 2.482 179.012 176.519 0.019 0.000 1.212 103 W CA 1.046 58.419 57.345 0.047 0.000 1.260 103 W CB -0.082 29.400 29.460 0.037 0.000 1.131 103 W HN 0.193 nan 8.180 nan 0.000 0.530 104 R N -0.609 120.033 120.500 0.237 0.000 2.105 104 R HA -0.078 4.584 4.340 0.537 0.000 0.239 104 R C 1.852 178.199 176.300 0.079 0.000 1.135 104 R CA 1.523 57.693 56.100 0.116 0.000 0.967 104 R CB -1.416 28.929 30.300 0.075 0.000 0.861 104 R HN 0.257 nan 8.270 nan 0.000 0.442 105 G N 0.548 109.396 108.800 0.080 0.000 3.820 105 G HA2 0.238 4.521 3.960 0.537 0.000 0.293 105 G HA3 0.238 4.521 3.960 0.537 0.000 0.293 105 G C -0.304 174.646 174.900 0.083 0.000 1.152 105 G CA -0.416 44.722 45.100 0.063 0.000 0.921 105 G HN 0.008 nan 8.290 nan 0.000 0.544 106 L N 1.176 122.480 121.223 0.136 0.000 2.326 106 L HA 0.497 5.160 4.340 0.537 0.000 0.278 106 L C 0.566 177.600 176.870 0.272 0.000 1.092 106 L CA -0.657 54.293 54.840 0.183 0.000 0.810 106 L CB 0.764 42.977 42.059 0.255 0.000 1.153 106 L HN 0.121 nan 8.230 nan 0.000 0.439 107 R N 2.916 123.514 120.500 0.163 0.000 2.531 107 R HA 0.125 4.788 4.340 0.537 0.000 0.273 107 R C 0.964 177.195 176.300 -0.115 0.000 1.070 107 R CA -0.664 55.485 56.100 0.082 0.000 1.112 107 R CB 0.601 30.904 30.300 0.005 0.000 1.049 107 R HN 0.631 nan 8.270 nan 0.000 0.508 108 E N 2.385 122.258 120.200 -0.544 0.000 2.086 108 E HA -0.280 4.392 4.350 0.537 0.000 0.200 108 E C 0.987 177.354 176.600 -0.388 0.000 1.012 108 E CA 2.562 58.339 56.400 -1.038 0.000 0.812 108 E CB -0.035 29.199 29.700 -0.777 0.000 0.743 108 E HN 0.771 nan 8.360 nan 0.000 0.453 109 D N -0.736 119.533 120.400 -0.218 0.000 2.264 109 D HA -0.136 4.826 4.640 0.537 0.000 0.208 109 D C 1.587 177.825 176.300 -0.103 0.000 0.966 109 D CA 1.120 55.039 54.000 -0.134 0.000 0.864 109 D CB -0.225 40.516 40.800 -0.097 0.000 0.933 109 D HN 0.288 nan 8.370 nan 0.000 0.499 110 E N -0.806 119.365 120.200 -0.048 0.000 2.299 110 E HA -0.008 4.665 4.350 0.537 0.000 0.193 110 E C 0.031 176.660 176.600 0.049 0.000 0.998 110 E CA -0.261 56.145 56.400 0.009 0.000 0.851 110 E CB -0.063 29.672 29.700 0.057 0.000 0.795 110 E HN 0.307 nan 8.360 nan 0.000 0.492 111 F N 2.254 122.158 119.950 -0.076 0.000 2.602 111 F HA -0.015 4.833 4.527 0.536 0.000 0.385 111 F C -0.171 175.576 175.800 -0.088 0.000 1.063 111 F CA 0.109 58.136 58.000 0.046 0.000 1.233 111 F CB 0.233 39.292 39.000 0.098 0.000 1.067 111 F HN -0.085 nan 8.300 nan 0.000 0.564 112 H N 6.823 125.572 119.070 -0.534 0.000 2.504 112 H HA 0.576 5.454 4.556 0.537 0.000 0.322 112 H C -0.544 174.356 175.328 -0.712 0.000 1.055 112 H CA -0.528 55.239 56.048 -0.469 0.000 1.231 112 H CB 1.403 31.022 29.762 -0.239 0.000 1.417 112 H HN 0.698 nan 8.280 nan 0.000 0.472 113 I N 2.524 122.851 120.570 -0.406 0.000 2.656 113 I HA 0.501 4.994 4.170 0.537 0.000 0.292 113 I C -1.090 175.026 176.117 -0.001 0.000 1.144 113 I CA -0.351 60.822 61.300 -0.211 0.000 1.038 113 I CB 1.239 39.151 38.000 -0.147 0.000 1.244 113 I HN 0.722 nan 8.210 nan 0.000 0.420 114 S N 5.763 121.519 115.700 0.093 0.000 2.549 114 S HA 0.620 5.412 4.470 0.537 0.000 0.280 114 S C -0.842 173.882 174.600 0.208 0.000 1.109 114 S CA -0.817 57.461 58.200 0.130 0.000 0.905 114 S CB 1.697 64.936 63.200 0.064 0.000 1.081 114 S HN 0.425 nan 8.310 nan 0.000 0.477 115 V N 3.557 123.582 119.914 0.185 0.000 2.585 115 V HA 0.133 4.575 4.120 0.537 0.000 0.296 115 V C 1.071 177.143 176.094 -0.037 0.000 1.035 115 V CA 0.139 62.458 62.300 0.031 0.000 1.084 115 V CB -0.278 31.552 31.823 0.011 0.000 0.953 115 V HN 0.953 nan 8.190 nan 0.000 0.483 116 I N 2.920 123.415 120.570 -0.125 0.000 2.927 116 I HA 0.223 4.715 4.170 0.537 0.000 0.268 116 I C 1.153 177.207 176.117 -0.105 0.000 1.153 116 I CA 0.516 61.781 61.300 -0.058 0.000 1.459 116 I CB 0.242 38.242 38.000 0.000 0.000 1.149 116 I HN 0.567 nan 8.210 nan 0.000 0.443 117 R N 0.308 120.680 120.500 -0.214 0.000 2.626 117 R HA 0.500 5.163 4.340 0.537 0.000 0.274 117 R C -0.476 175.680 176.300 -0.241 0.000 1.031 117 R CA -0.393 55.600 56.100 -0.179 0.000 0.898 117 R CB 2.032 32.251 30.300 -0.134 0.000 1.222 117 R HN 0.083 nan 8.270 nan 0.000 0.455 118 G N 0.534 109.257 108.800 -0.129 0.000 2.695 118 G HA2 0.699 4.981 3.960 0.537 0.000 0.213 118 G HA3 0.699 4.981 3.960 0.537 0.000 0.213 118 G C -0.034 174.844 174.900 -0.037 0.000 1.406 118 G CA -0.229 44.825 45.100 -0.076 0.000 1.049 118 G HN 0.990 nan 8.290 nan 0.000 0.573 119 G N -2.420 106.384 108.800 0.007 0.000 2.483 119 G HA2 -0.095 4.187 3.960 0.537 0.000 0.521 119 G HA3 -0.095 4.187 3.960 0.537 0.000 0.521 119 G C 0.574 175.503 174.900 0.049 0.000 1.278 119 G CA -0.104 45.008 45.100 0.021 0.000 0.965 119 G HN 0.818 nan 8.290 nan 0.000 0.504 120 L N 0.711 121.964 121.223 0.051 0.000 2.209 120 L HA 0.409 5.071 4.340 0.537 0.000 0.207 120 L C 1.941 178.856 176.870 0.074 0.000 1.094 120 L CA 1.699 56.578 54.840 0.064 0.000 0.790 120 L CB -0.780 41.313 42.059 0.057 0.000 0.932 120 L HN 1.079 nan 8.230 nan 0.000 0.447 121 S N -0.799 114.939 115.700 0.064 0.000 2.599 121 S HA 0.426 5.219 4.470 0.537 0.000 0.294 121 S C 0.278 174.912 174.600 0.056 0.000 1.094 121 S CA -0.710 57.533 58.200 0.072 0.000 0.931 121 S CB 0.645 63.884 63.200 0.064 0.000 1.093 121 S HN 0.257 nan 8.310 nan 0.000 0.488 122 N N 0.331 119.076 118.700 0.075 0.000 2.696 122 N HA -0.132 4.930 4.740 0.537 0.000 0.271 122 N C -0.754 174.749 175.510 -0.012 0.000 0.997 122 N CA 0.561 53.641 53.050 0.049 0.000 0.801 122 N CB -1.224 37.283 38.487 0.033 0.000 0.913 122 N HN 0.664 nan 8.380 nan 0.000 0.557 123 M N 0.886 120.481 119.600 -0.008 0.000 2.235 123 M HA 0.378 5.181 4.480 0.537 0.000 0.351 123 M C 0.225 176.350 176.300 -0.291 0.000 1.178 123 M CA 0.207 55.404 55.300 -0.172 0.000 1.143 123 M CB 0.985 33.533 32.600 -0.087 0.000 1.530 123 M HN 0.127 nan 8.290 nan 0.000 0.461 124 L N 2.880 123.781 121.223 -0.537 0.000 2.362 124 L HA 0.735 5.397 4.340 0.537 0.000 0.271 124 L C -1.306 175.157 176.870 -0.678 0.000 1.002 124 L CA -0.515 54.110 54.840 -0.359 0.000 0.818 124 L CB 1.424 43.399 42.059 -0.139 0.000 1.298 124 L HN 0.584 nan 8.230 nan 0.000 0.420 125 F N 0.088 120.095 119.950 0.095 0.000 2.588 125 F HA 0.415 5.264 4.527 0.537 0.000 0.310 125 F C -0.187 175.689 175.800 0.126 0.000 1.082 125 F CA -0.662 57.404 58.000 0.109 0.000 0.929 125 F CB 1.958 41.034 39.000 0.128 0.000 1.254 125 F HN 0.340 nan 8.300 nan 0.000 0.455 126 Q N 2.164 122.121 119.800 0.262 0.000 2.314 126 Q HA 0.581 5.243 4.340 0.537 0.000 0.259 126 Q C -1.530 174.530 176.000 0.100 0.000 0.951 126 Q CA -0.434 55.443 55.803 0.124 0.000 0.909 126 Q CB 1.311 30.012 28.738 -0.062 0.000 1.236 126 Q HN 0.863 nan 8.270 nan 0.000 0.444 127 C N 1.960 121.338 119.300 0.130 0.000 2.435 127 C HA 0.829 5.611 4.460 0.537 0.000 0.333 127 C C -0.141 174.997 174.990 0.247 0.000 1.202 127 C CA -0.577 58.534 59.018 0.155 0.000 1.830 127 C CB 1.500 29.438 27.740 0.331 0.000 2.326 127 C HN 0.803 nan 8.230 nan 0.000 0.507 128 S N 0.966 116.831 115.700 0.276 0.000 2.533 128 S HA 0.608 5.400 4.470 0.537 0.000 0.271 128 S C -1.037 173.564 174.600 0.002 0.000 1.143 128 S CA -0.515 57.791 58.200 0.176 0.000 0.891 128 S CB 0.647 63.818 63.200 -0.048 0.000 1.105 128 S HN 0.635 nan 8.310 nan 0.000 0.468 129 L N 3.802 124.860 121.223 -0.276 0.000 2.467 129 L HA 0.331 4.993 4.340 0.537 0.000 0.270 129 L C -1.983 174.715 176.870 -0.286 0.000 1.205 129 L CA -1.717 52.862 54.840 -0.435 0.000 0.828 129 L CB 0.151 41.894 42.059 -0.527 0.000 1.101 129 L HN 0.481 nan 8.230 nan 0.000 0.479 130 P HA -0.000 nan 4.420 nan 0.000 0.267 130 P C -0.235 176.930 177.300 -0.226 0.000 1.200 130 P CA -0.163 62.791 63.100 -0.244 0.000 0.772 130 P CB 0.497 32.182 31.700 -0.025 0.000 0.855 131 D N 0.502 120.765 120.400 -0.228 0.000 2.218 131 D HA -0.111 4.851 4.640 0.537 0.000 0.204 131 D C 1.547 177.786 176.300 -0.101 0.000 0.976 131 D CA 1.681 55.590 54.000 -0.151 0.000 0.853 131 D CB -0.594 40.128 40.800 -0.131 0.000 0.939 131 D HN 0.472 nan 8.370 nan 0.000 0.481 132 T N -2.281 112.222 114.554 -0.084 0.000 3.118 132 T HA 0.012 4.684 4.350 0.537 0.000 0.260 132 T C 0.924 175.588 174.700 -0.060 0.000 1.139 132 T CA 0.110 62.175 62.100 -0.057 0.000 1.085 132 T CB -0.194 68.651 68.868 -0.038 0.000 0.934 132 T HN -0.169 nan 8.240 nan 0.000 0.518 133 T N 3.029 117.532 114.554 -0.085 0.000 2.780 133 T HA 0.649 5.321 4.350 0.537 0.000 0.294 133 T C 0.278 174.922 174.700 -0.093 0.000 0.949 133 T CA -0.580 61.464 62.100 -0.093 0.000 1.074 133 T CB 1.075 69.863 68.868 -0.134 0.000 0.910 133 T HN 0.500 nan 8.240 nan 0.000 0.501 134 A N 3.496 126.275 122.820 -0.069 0.000 2.340 134 A HA 0.590 5.232 4.320 0.537 0.000 0.268 134 A C 0.880 178.427 177.584 -0.062 0.000 1.100 134 A CA -0.803 51.201 52.037 -0.055 0.000 0.803 134 A CB 0.057 19.037 19.000 -0.033 0.000 1.043 134 A HN 0.831 nan 8.150 nan 0.000 0.488 135 T N 0.900 115.427 114.554 -0.046 0.000 2.897 135 T HA 0.447 5.119 4.350 0.537 0.000 0.294 135 T C 1.017 175.714 174.700 -0.006 0.000 1.004 135 T CA -0.597 61.485 62.100 -0.030 0.000 1.106 135 T CB 0.578 69.444 68.868 -0.004 0.000 0.949 135 T HN 0.409 nan 8.240 nan 0.000 0.520 136 L N 1.314 122.541 121.223 0.007 0.000 2.209 136 L HA 0.332 4.994 4.340 0.537 0.000 0.207 136 L C 1.650 178.536 176.870 0.027 0.000 1.094 136 L CA 0.630 55.480 54.840 0.016 0.000 0.790 136 L CB -0.694 41.378 42.059 0.022 0.000 0.932 136 L HN 0.946 nan 8.230 nan 0.000 0.447 137 G N -0.236 108.588 108.800 0.039 0.000 3.198 137 G HA2 0.111 4.393 3.960 0.537 0.000 0.166 137 G HA3 0.111 4.393 3.960 0.537 0.000 0.166 137 G C -1.018 173.917 174.900 0.057 0.000 1.134 137 G CA 0.367 45.495 45.100 0.047 0.000 0.941 137 G HN 0.142 nan 8.290 nan 0.000 0.639 138 D N 0.854 121.297 120.400 0.072 0.000 2.491 138 D HA 0.086 5.048 4.640 0.537 0.000 0.228 138 D C 0.497 176.860 176.300 0.105 0.000 1.183 138 D CA -0.343 53.708 54.000 0.085 0.000 0.827 138 D CB -0.157 40.694 40.800 0.086 0.000 0.989 138 D HN 0.466 nan 8.370 nan 0.000 0.494 139 E N 1.310 121.572 120.200 0.103 0.000 2.404 139 E HA 0.173 4.845 4.350 0.537 0.000 0.261 139 E C -2.246 174.425 176.600 0.118 0.000 1.074 139 E CA -1.363 55.104 56.400 0.112 0.000 0.917 139 E CB 0.352 30.169 29.700 0.195 0.000 0.965 139 E HN 0.041 nan 8.360 nan 0.000 0.433 140 P HA 0.223 nan 4.420 nan 0.000 0.277 140 P C 0.051 177.515 177.300 0.274 0.000 1.240 140 P CA -0.447 62.730 63.100 0.127 0.000 0.798 140 P CB 1.067 32.751 31.700 -0.025 0.000 0.979 141 R N 1.157 121.768 120.500 0.185 0.000 2.127 141 R HA 0.043 4.705 4.340 0.537 0.000 0.217 141 R C 0.706 177.129 176.300 0.205 0.000 1.074 141 R CA 1.042 57.217 56.100 0.125 0.000 0.991 141 R CB -0.043 30.278 30.300 0.034 0.000 0.895 141 R HN 0.596 nan 8.270 nan 0.000 0.450 142 K N 0.054 120.579 120.400 0.210 0.000 2.508 142 K HA 0.514 5.156 4.320 0.537 0.000 0.260 142 K C -0.750 175.987 176.600 0.228 0.000 0.949 142 K CA -0.949 55.456 56.287 0.198 0.000 0.834 142 K CB 2.530 34.981 32.500 -0.082 0.000 1.365 142 K HN -0.129 nan 8.250 nan 0.000 0.437 143 V N -1.516 118.523 119.914 0.208 0.000 3.102 143 V HA 0.638 5.080 4.120 0.537 0.000 0.312 143 V C -1.343 174.926 176.094 0.290 0.000 1.135 143 V CA -1.190 61.261 62.300 0.253 0.000 1.022 143 V CB 1.743 33.626 31.823 0.100 0.000 1.056 143 V HN 0.736 nan 8.190 nan 0.000 0.436 144 L N 2.673 124.099 121.223 0.339 0.000 2.282 144 L HA 0.718 5.381 4.340 0.537 0.000 0.288 144 L C -0.678 176.314 176.870 0.202 0.000 1.033 144 L CA -0.527 54.499 54.840 0.310 0.000 0.807 144 L CB 1.177 43.419 42.059 0.306 0.000 1.209 144 L HN 0.859 nan 8.230 nan 0.000 0.423 145 L N 5.809 127.172 121.223 0.234 0.000 2.275 145 L HA 0.528 5.190 4.340 0.537 0.000 0.288 145 L C -0.399 176.582 176.870 0.186 0.000 1.046 145 L CA 0.007 54.966 54.840 0.198 0.000 0.805 145 L CB 0.817 43.052 42.059 0.293 0.000 1.193 145 L HN 0.746 nan 8.230 nan 0.000 0.426 146 R N 6.091 126.573 120.500 -0.030 0.000 2.288 146 R HA 0.501 5.164 4.340 0.537 0.000 0.326 146 R C -1.634 174.505 176.300 -0.268 0.000 0.959 146 R CA -0.580 55.459 56.100 -0.102 0.000 0.834 146 R CB 0.622 30.815 30.300 -0.179 0.000 1.157 146 R HN 0.746 nan 8.270 nan 0.000 0.470 147 L N 5.728 126.916 121.223 -0.059 0.000 2.264 147 L HA 0.256 4.918 4.340 0.537 0.000 0.289 147 L C 0.353 177.176 176.870 -0.080 0.000 1.044 147 L CA -0.694 54.068 54.840 -0.130 0.000 0.807 147 L CB 1.136 43.306 42.059 0.185 0.000 1.192 147 L HN 0.724 nan 8.230 nan 0.000 0.425 148 Y N 2.653 122.936 120.300 -0.029 0.000 2.133 148 Y HA 0.038 4.914 4.550 0.544 0.000 0.287 148 Y C 1.743 177.653 175.900 0.017 0.000 1.134 148 Y CA 0.552 58.633 58.100 -0.032 0.000 1.133 148 Y CB -0.828 37.594 38.460 -0.062 0.000 0.987 148 Y HN 0.759 nan 8.280 nan 0.000 0.502 177 M N -0.007 119.527 119.600 -0.109 0.000 2.229 177 M HA 0.146 4.948 4.480 0.537 0.000 0.264 177 M C 2.145 178.398 176.300 -0.077 0.000 1.063 177 M CA 2.576 57.793 55.300 -0.139 0.000 1.114 177 M CB -1.781 30.735 32.600 -0.140 0.000 1.387 177 M HN 0.514 nan 8.290 nan 0.000 0.420 178 V N 0.479 120.370 119.914 -0.038 0.000 2.270 178 V HA -0.253 4.189 4.120 0.537 0.000 0.245 178 V C 2.535 178.643 176.094 0.024 0.000 1.043 178 V CA 2.097 64.400 62.300 0.004 0.000 1.014 178 V CB -0.834 31.003 31.823 0.023 0.000 0.645 178 V HN 0.779 nan 8.190 nan 0.000 0.447 179 L N -0.262 120.951 121.223 -0.016 0.000 2.093 179 L HA -0.150 4.512 4.340 0.537 0.000 0.208 179 L C 2.561 179.387 176.870 -0.073 0.000 1.085 179 L CA 1.775 56.577 54.840 -0.063 0.000 0.755 179 L CB -0.635 41.227 42.059 -0.329 0.000 0.904 179 L HN 0.435 nan 8.230 nan 0.000 0.435 180 E N 0.092 120.244 120.200 -0.079 0.000 2.150 180 E HA -0.167 4.505 4.350 0.537 0.000 0.193 180 E C 2.168 178.808 176.600 0.067 0.000 0.985 180 E CA 1.289 57.672 56.400 -0.029 0.000 0.814 180 E CB 0.229 29.871 29.700 -0.096 0.000 0.752 180 E HN 0.361 nan 8.360 nan 0.000 0.466 181 S N -0.299 115.424 115.700 0.038 0.000 2.348 181 S HA -0.091 4.701 4.470 0.537 0.000 0.219 181 S C 2.029 176.706 174.600 0.128 0.000 1.033 181 S CA 0.885 59.123 58.200 0.063 0.000 0.974 181 S CB -0.103 63.104 63.200 0.011 0.000 0.868 181 S HN 0.130 nan 8.310 nan 0.000 0.459 182 V N 2.674 122.662 119.914 0.124 0.000 2.324 182 V HA -0.272 4.170 4.120 0.537 0.000 0.250 182 V C 2.340 178.533 176.094 0.165 0.000 1.060 182 V CA 2.137 64.521 62.300 0.141 0.000 1.042 182 V CB -0.644 31.291 31.823 0.186 0.000 0.650 182 V HN 0.499 nan 8.190 nan 0.000 0.450 183 M N -0.987 118.770 119.600 0.262 0.000 2.065 183 M HA -0.235 4.567 4.480 0.537 0.000 0.259 183 M C 2.163 178.524 176.300 0.102 0.000 1.069 183 M CA 2.296 57.726 55.300 0.218 0.000 1.110 183 M CB -0.342 32.403 32.600 0.242 0.000 1.328 183 M HN 0.351 nan 8.290 nan 0.000 0.405 184 F N 0.780 120.768 119.950 0.064 0.000 2.126 184 F HA -0.229 4.617 4.527 0.532 0.000 0.299 184 F C 2.312 178.118 175.800 0.011 0.000 1.096 184 F CA 1.939 59.988 58.000 0.082 0.000 1.255 184 F CB -0.410 38.648 39.000 0.096 0.000 0.997 184 F HN 0.261 nan 8.300 nan 0.000 0.479 185 A N 0.412 123.358 122.820 0.211 0.000 1.877 185 A HA -0.165 4.478 4.320 0.537 0.000 0.216 185 A C 2.231 179.795 177.584 -0.033 0.000 1.186 185 A CA 1.932 54.024 52.037 0.093 0.000 0.620 185 A CB -1.149 17.900 19.000 0.081 0.000 0.822 185 A HN 0.476 nan 8.150 nan 0.000 0.443 186 I N -0.491 120.036 120.570 -0.073 0.000 2.226 186 I HA -0.255 4.237 4.170 0.537 0.000 0.245 186 I C 2.368 178.359 176.117 -0.210 0.000 1.100 186 I CA 1.131 62.340 61.300 -0.153 0.000 1.374 186 I CB -0.298 37.575 38.000 -0.211 0.000 1.057 186 I HN 0.283 nan 8.210 nan 0.000 0.413 187 L N 0.313 121.372 121.223 -0.273 0.000 2.093 187 L HA -0.165 4.497 4.340 0.537 0.000 0.208 187 L C 2.834 179.541 176.870 -0.272 0.000 1.085 187 L CA 1.142 55.774 54.840 -0.346 0.000 0.755 187 L CB -0.655 41.086 42.059 -0.530 0.000 0.904 187 L HN 0.229 nan 8.230 nan 0.000 0.435 188 A N -0.207 122.451 122.820 -0.271 0.000 1.883 188 A HA -0.209 4.433 4.320 0.537 0.000 0.217 188 A C 2.198 179.703 177.584 -0.131 0.000 1.186 188 A CA 1.537 53.453 52.037 -0.202 0.000 0.624 188 A CB -0.401 18.506 19.000 -0.155 0.000 0.822 188 A HN 0.338 nan 8.150 nan 0.000 0.444 189 E N -0.071 120.061 120.200 -0.113 0.000 2.118 189 E HA -0.184 4.488 4.350 0.537 0.000 0.195 189 E C 1.975 178.518 176.600 -0.095 0.000 0.992 189 E CA 1.170 57.517 56.400 -0.089 0.000 0.804 189 E CB -0.306 29.345 29.700 -0.083 0.000 0.741 189 E HN 0.620 nan 8.360 nan 0.000 0.458 190 R N -0.014 120.409 120.500 -0.127 0.000 2.310 190 R HA 0.096 4.759 4.340 0.537 0.000 0.202 190 R C 0.384 176.623 176.300 -0.101 0.000 0.933 190 R CA 0.319 56.345 56.100 -0.123 0.000 1.054 190 R CB 0.252 30.452 30.300 -0.167 0.000 0.985 190 R HN -0.076 nan 8.270 nan 0.000 0.489 191 S N 0.025 115.668 115.700 -0.095 0.000 3.672 191 S HA -0.121 4.672 4.470 0.537 0.000 0.319 191 S C 0.573 175.139 174.600 -0.056 0.000 1.151 191 S CA 0.413 58.573 58.200 -0.066 0.000 0.911 191 S CB -1.475 61.700 63.200 -0.043 0.000 0.939 191 S HN 0.350 nan 8.310 nan 0.000 0.524 192 L N -0.571 120.603 121.223 -0.083 0.000 2.556 192 L HA 0.377 5.039 4.340 0.537 0.000 0.226 192 L C 1.398 178.292 176.870 0.041 0.000 1.089 192 L CA 0.705 55.523 54.840 -0.037 0.000 0.864 192 L CB 0.254 42.249 42.059 -0.107 0.000 1.067 192 L HN 0.438 nan 8.230 nan 0.000 0.477 193 G N -0.929 107.850 108.800 -0.035 0.000 3.042 193 G HA2 0.556 4.838 3.960 0.537 0.000 0.278 193 G HA3 0.556 4.838 3.960 0.537 0.000 0.278 193 G C -2.842 171.999 174.900 -0.099 0.000 1.371 193 G CA -1.178 43.929 45.100 0.012 0.000 1.009 193 G HN -0.289 nan 8.290 nan 0.000 0.523 194 P HA 0.182 nan 4.420 nan 0.000 0.268 194 P C -0.295 176.953 177.300 -0.085 0.000 1.205 194 P CA -0.140 62.939 63.100 -0.036 0.000 0.771 194 P CB 0.543 32.315 31.700 0.120 0.000 0.858 195 K N 1.627 121.967 120.400 -0.099 0.000 2.469 195 K HA 0.083 4.725 4.320 0.537 0.000 0.274 195 K C 0.013 176.487 176.600 -0.210 0.000 0.983 195 K CA -0.251 55.893 56.287 -0.237 0.000 0.974 195 K CB 0.054 32.307 32.500 -0.411 0.000 0.913 195 K HN 0.321 nan 8.250 nan 0.000 0.493 196 L N 3.550 124.701 121.223 -0.120 0.000 2.257 196 L HA 0.150 4.812 4.340 0.537 0.000 0.290 196 L C -0.364 176.412 176.870 -0.158 0.000 1.044 196 L CA 0.168 55.005 54.840 -0.004 0.000 0.810 196 L CB 0.455 42.624 42.059 0.185 0.000 1.193 196 L HN 0.549 nan 8.230 nan 0.000 0.425 197 Y N 3.439 123.798 120.300 0.098 0.000 2.524 197 Y HA 0.562 5.435 4.550 0.539 0.000 0.270 197 Y C 1.284 177.257 175.900 0.122 0.000 1.094 197 Y CA -0.068 58.087 58.100 0.091 0.000 1.276 197 Y CB 0.423 38.916 38.460 0.054 0.000 1.130 197 Y HN 0.588 nan 8.280 nan 0.000 0.536 198 G N -0.250 108.650 108.800 0.167 0.000 2.742 198 G HA2 0.538 4.821 3.960 0.537 0.000 0.296 198 G HA3 0.538 4.821 3.960 0.537 0.000 0.296 198 G C -2.019 172.731 174.900 -0.250 0.000 1.436 198 G CA -0.504 44.638 45.100 0.070 0.000 0.928 198 G HN -0.022 nan 8.290 nan 0.000 0.520 199 I N 1.168 121.621 120.570 -0.195 0.000 2.569 199 I HA 0.829 5.321 4.170 0.537 0.000 0.290 199 I C -1.454 174.532 176.117 -0.218 0.000 1.088 199 I CA -1.262 59.800 61.300 -0.396 0.000 1.047 199 I CB 1.635 39.543 38.000 -0.153 0.000 1.237 199 I HN 0.583 nan 8.210 nan 0.000 0.421 200 F N 4.478 124.248 119.950 -0.300 0.000 2.713 200 F HA 0.601 5.452 4.527 0.541 0.000 0.311 200 F C -2.534 173.169 175.800 -0.162 0.000 1.141 200 F CA -1.760 56.116 58.000 -0.207 0.000 0.939 200 F CB -0.010 38.760 39.000 -0.383 0.000 1.325 200 F HN 0.124 nan 8.300 nan 0.000 0.453 201 P HA -0.163 nan 4.420 nan 0.000 0.217 201 P C 0.783 178.157 177.300 0.123 0.000 1.151 201 P CA 1.932 65.118 63.100 0.144 0.000 0.849 201 P CB 0.153 31.958 31.700 0.176 0.000 0.787 202 Q N -1.608 118.248 119.800 0.094 0.000 2.424 202 Q HA 0.334 4.997 4.340 0.537 0.000 0.204 202 Q C 1.124 176.755 176.000 -0.615 0.000 0.933 202 Q CA 0.749 56.526 55.803 -0.044 0.000 0.929 202 Q CB 0.217 29.033 28.738 0.131 0.000 1.037 202 Q HN 0.247 nan 8.270 nan 0.000 0.511 203 G N -0.973 107.129 108.800 -1.163 0.000 2.336 203 G HA2 0.382 4.665 3.960 0.537 0.000 0.286 203 G HA3 0.382 4.665 3.960 0.537 0.000 0.286 203 G C -1.550 172.110 174.900 -2.067 0.000 1.269 203 G CA -1.125 42.907 45.100 -1.780 0.000 0.873 203 G HN -0.046 nan 8.290 nan 0.000 0.494 204 R N -1.024 118.642 120.500 -1.389 0.000 2.771 204 R HA 0.656 5.318 4.340 0.537 0.000 0.274 204 R C -1.195 174.780 176.300 -0.541 0.000 0.987 204 R CA -0.886 54.580 56.100 -1.058 0.000 0.908 204 R CB 2.331 32.208 30.300 -0.705 0.000 1.213 204 R HN 0.360 nan 8.270 nan 0.000 0.468 205 L N 2.005 123.042 121.223 -0.309 0.000 2.296 205 L HA 0.453 5.115 4.340 0.537 0.000 0.286 205 L C -0.211 176.693 176.870 0.056 0.000 1.023 205 L CA -0.281 54.541 54.840 -0.030 0.000 0.812 205 L CB 1.559 43.652 42.059 0.057 0.000 1.223 205 L HN 0.534 nan 8.230 nan 0.000 0.421 206 E N 1.855 122.139 120.200 0.140 0.000 2.359 206 E HA 0.293 4.965 4.350 0.537 0.000 0.266 206 E C -1.212 175.594 176.600 0.343 0.000 0.920 206 E CA -0.971 55.546 56.400 0.196 0.000 0.788 206 E CB 2.208 32.009 29.700 0.168 0.000 1.279 206 E HN 0.436 nan 8.360 nan 0.000 0.438 207 Q N 1.136 121.095 119.800 0.266 0.000 2.349 207 Q HA 0.029 4.692 4.340 0.537 0.000 0.287 207 Q C -1.245 174.946 176.000 0.318 0.000 1.044 207 Q CA 0.166 56.182 55.803 0.355 0.000 0.918 207 Q CB 0.389 29.237 28.738 0.183 0.000 1.242 207 Q HN 0.388 nan 8.270 nan 0.000 0.405 208 F N 5.576 125.655 119.950 0.215 0.000 2.405 208 F HA 0.383 5.233 4.527 0.538 0.000 0.355 208 F C -0.655 175.220 175.800 0.124 0.000 1.121 208 F CA -0.668 57.423 58.000 0.151 0.000 1.112 208 F CB 0.578 39.665 39.000 0.144 0.000 1.126 208 F HN 0.394 nan 8.300 nan 0.000 0.481 209 I N 8.545 128.844 120.570 -0.451 0.000 2.330 209 I HA 0.246 4.738 4.170 0.537 0.000 0.286 209 I C -2.281 173.574 176.117 -0.436 0.000 1.025 209 I CA -2.020 59.119 61.300 -0.268 0.000 1.197 209 I CB 1.106 39.007 38.000 -0.165 0.000 1.358 209 I HN 0.395 nan 8.210 nan 0.000 0.467 210 P HA 0.088 nan 4.420 nan 0.000 0.266 210 P C -0.340 176.924 177.300 -0.061 0.000 1.215 210 P CA 0.428 63.507 63.100 -0.035 0.000 0.763 210 P CB 0.555 32.328 31.700 0.123 0.000 0.806 211 S N 2.413 118.069 115.700 -0.074 0.000 2.688 211 S HA 0.652 5.444 4.470 0.537 0.000 0.266 211 S C -1.256 173.313 174.600 -0.051 0.000 1.061 211 S CA -1.206 56.956 58.200 -0.064 0.000 0.844 211 S CB 1.449 64.591 63.200 -0.097 0.000 1.103 211 S HN 0.590 nan 8.310 nan 0.000 0.471 212 R N -0.238 120.239 120.500 -0.038 0.000 2.836 212 R HA 0.767 5.430 4.340 0.537 0.000 0.269 212 R C -0.957 175.322 176.300 -0.035 0.000 1.010 212 R CA -1.253 54.829 56.100 -0.029 0.000 0.930 212 R CB 0.825 31.119 30.300 -0.009 0.000 1.218 212 R HN 0.546 nan 8.270 nan 0.000 0.473 213 R N 1.193 121.676 120.500 -0.029 0.000 2.539 213 R HA 0.263 4.926 4.340 0.537 0.000 0.275 213 R C 0.115 176.404 176.300 -0.019 0.000 1.077 213 R CA -0.550 55.533 56.100 -0.028 0.000 1.097 213 R CB 0.130 30.418 30.300 -0.020 0.000 1.018 213 R HN 0.532 nan 8.270 nan 0.000 0.483 214 L N 2.200 123.410 121.223 -0.022 0.000 2.467 214 L HA 0.029 4.691 4.340 0.537 0.000 0.270 214 L C 0.679 177.541 176.870 -0.014 0.000 1.205 214 L CA 0.159 54.985 54.840 -0.024 0.000 0.828 214 L CB 0.202 42.243 42.059 -0.031 0.000 1.101 214 L HN 0.342 nan 8.230 nan 0.000 0.479 215 D N 0.389 120.776 120.400 -0.022 0.000 2.354 215 D HA 0.083 5.046 4.640 0.537 0.000 0.247 215 D C 1.122 177.394 176.300 -0.048 0.000 1.138 215 D CA -0.280 53.709 54.000 -0.017 0.000 0.958 215 D CB 1.191 41.978 40.800 -0.022 0.000 1.144 215 D HN 0.530 nan 8.370 nan 0.000 0.458 216 T N 1.084 115.615 114.554 -0.038 0.000 2.759 216 T HA -0.178 4.494 4.350 0.537 0.000 0.269 216 T C 1.418 176.008 174.700 -0.182 0.000 1.042 216 T CA 1.456 63.506 62.100 -0.082 0.000 1.140 216 T CB -0.065 68.776 68.868 -0.045 0.000 0.864 216 T HN 0.400 nan 8.240 nan 0.000 0.455 217 E N 1.221 121.334 120.200 -0.145 0.000 2.204 217 E HA -0.066 4.607 4.350 0.537 0.000 0.194 217 E C 2.041 178.506 176.600 -0.225 0.000 0.989 217 E CA 0.761 57.057 56.400 -0.173 0.000 0.824 217 E CB -0.197 29.441 29.700 -0.104 0.000 0.756 217 E HN 0.583 nan 8.360 nan 0.000 0.477 218 E N 0.221 120.308 120.200 -0.188 0.000 2.427 218 E HA -0.024 4.649 4.350 0.537 0.000 0.196 218 E C 1.567 178.015 176.600 -0.254 0.000 1.028 218 E CA 0.120 56.415 56.400 -0.175 0.000 0.864 218 E CB 0.010 29.649 29.700 -0.102 0.000 0.813 218 E HN 0.283 nan 8.360 nan 0.000 0.514 219 L N 0.719 121.696 121.223 -0.411 0.000 2.201 219 L HA -0.123 4.540 4.340 0.537 0.000 0.212 219 L C 2.248 178.553 176.870 -0.941 0.000 1.105 219 L CA 1.093 55.578 54.840 -0.592 0.000 0.775 219 L CB -0.301 41.258 42.059 -0.833 0.000 0.913 219 L HN 0.183 nan 8.230 nan 0.000 0.440 220 S N -1.032 114.030 115.700 -1.063 0.000 2.558 220 S HA 0.136 4.929 4.470 0.537 0.000 0.217 220 S C 0.746 175.195 174.600 -0.252 0.000 0.975 220 S CA -0.308 57.341 58.200 -0.918 0.000 0.912 220 S CB -0.345 62.451 63.200 -0.673 0.000 0.776 220 S HN 0.182 nan 8.310 nan 0.000 0.526 221 L N 2.464 123.569 121.223 -0.197 0.000 2.462 221 L HA 0.205 4.867 4.340 0.537 0.000 0.272 221 L C -1.492 175.385 176.870 0.012 0.000 1.166 221 L CA -1.641 53.153 54.840 -0.078 0.000 0.880 221 L CB 0.643 42.660 42.059 -0.070 0.000 1.142 221 L HN 0.027 nan 8.230 nan 0.000 0.473 222 P HA -0.133 nan 4.420 nan 0.000 0.216 222 P C 0.607 178.066 177.300 0.263 0.000 1.153 222 P CA 1.032 64.186 63.100 0.090 0.000 0.848 222 P CB 0.248 31.853 31.700 -0.159 0.000 0.787 223 D N -1.218 119.256 120.400 0.123 0.000 2.183 223 D HA -0.073 4.889 4.640 0.537 0.000 0.203 223 D C 1.981 178.325 176.300 0.073 0.000 0.969 223 D CA 0.686 54.747 54.000 0.102 0.000 0.842 223 D CB -0.507 40.324 40.800 0.051 0.000 0.957 223 D HN 0.053 nan 8.370 nan 0.000 0.484 224 I N 0.556 121.161 120.570 0.058 0.000 2.090 224 I HA -0.230 4.262 4.170 0.537 0.000 0.236 224 I C 2.483 178.653 176.117 0.089 0.000 1.064 224 I CA 0.947 62.272 61.300 0.042 0.000 1.324 224 I CB -1.174 36.829 38.000 0.004 0.000 1.044 224 I HN -0.028 nan 8.210 nan 0.000 0.399 225 S N 0.429 116.233 115.700 0.174 0.000 2.372 225 S HA -0.254 4.538 4.470 0.537 0.000 0.227 225 S C 2.172 176.844 174.600 0.120 0.000 1.044 225 S CA 1.911 60.309 58.200 0.331 0.000 1.050 225 S CB -0.254 63.265 63.200 0.531 0.000 0.901 225 S HN 0.524 nan 8.310 nan 0.000 0.447 226 A N 0.720 123.565 122.820 0.041 0.000 1.877 226 A HA -0.132 4.510 4.320 0.537 0.000 0.216 226 A C 2.080 179.564 177.584 -0.166 0.000 1.186 226 A CA 1.863 53.802 52.037 -0.164 0.000 0.620 226 A CB -0.899 18.047 19.000 -0.090 0.000 0.822 226 A HN 0.744 nan 8.150 nan 0.000 0.443 227 E N -0.339 119.817 120.200 -0.073 0.000 2.110 227 E HA -0.161 4.511 4.350 0.537 0.000 0.193 227 E C 1.843 178.380 176.600 -0.105 0.000 0.988 227 E CA 1.138 57.491 56.400 -0.078 0.000 0.804 227 E CB -0.220 29.458 29.700 -0.037 0.000 0.745 227 E HN 0.665 nan 8.360 nan 0.000 0.458 228 I N 1.100 121.624 120.570 -0.077 0.000 2.179 228 I HA -0.280 4.212 4.170 0.537 0.000 0.242 228 I C 2.606 178.594 176.117 -0.214 0.000 1.088 228 I CA 1.083 62.326 61.300 -0.095 0.000 1.357 228 I CB -0.388 37.619 38.000 0.010 0.000 1.051 228 I HN 0.164 nan 8.210 nan 0.000 0.409 229 A N 0.572 123.092 122.820 -0.501 0.000 1.903 229 A HA -0.276 4.366 4.320 0.537 0.000 0.219 229 A C 2.304 179.681 177.584 -0.345 0.000 1.191 229 A CA 2.519 54.028 52.037 -0.880 0.000 0.638 229 A CB -0.852 17.473 19.000 -1.125 0.000 0.823 229 A HN 0.417 nan 8.150 nan 0.000 0.451 230 E N -0.304 119.734 120.200 -0.270 0.000 2.046 230 E HA -0.108 4.564 4.350 0.537 0.000 0.190 230 E C 2.196 178.708 176.600 -0.147 0.000 0.982 230 E CA 1.201 57.486 56.400 -0.192 0.000 0.800 230 E CB -0.333 29.282 29.700 -0.142 0.000 0.756 230 E HN 0.632 nan 8.360 nan 0.000 0.449 231 K N 0.034 120.363 120.400 -0.119 0.000 2.057 231 K HA -0.002 4.640 4.320 0.537 0.000 0.207 231 K C 2.284 178.840 176.600 -0.073 0.000 1.049 231 K CA 1.362 57.609 56.287 -0.066 0.000 0.931 231 K CB -0.510 31.956 32.500 -0.057 0.000 0.714 231 K HN 0.272 nan 8.250 nan 0.000 0.440 232 M N 0.606 120.108 119.600 -0.163 0.000 2.086 232 M HA -0.173 4.630 4.480 0.537 0.000 0.261 232 M C 2.156 178.220 176.300 -0.392 0.000 1.067 232 M CA 1.769 56.898 55.300 -0.286 0.000 1.116 232 M CB -0.157 32.304 32.600 -0.232 0.000 1.348 232 M HN 0.142 nan 8.290 nan 0.000 0.407 233 A N -0.234 122.406 122.820 -0.299 0.000 1.883 233 A HA -0.187 4.455 4.320 0.537 0.000 0.217 233 A C 2.076 179.549 177.584 -0.184 0.000 1.186 233 A CA 2.446 54.180 52.037 -0.505 0.000 0.624 233 A CB -1.416 17.176 19.000 -0.679 0.000 0.822 233 A HN 0.578 nan 8.150 nan 0.000 0.444 234 T N -0.940 113.563 114.554 -0.085 0.000 2.607 234 T HA -0.195 4.477 4.350 0.537 0.000 0.267 234 T C 1.600 176.343 174.700 0.071 0.000 1.049 234 T CA 1.732 63.838 62.100 0.010 0.000 1.162 234 T CB -0.499 68.371 68.868 0.003 0.000 0.863 234 T HN 0.428 nan 8.240 nan 0.000 0.424 235 F N 1.186 121.091 119.950 -0.076 0.000 2.087 235 F HA -0.251 4.589 4.527 0.522 0.000 0.299 235 F C 2.383 178.264 175.800 0.135 0.000 1.100 235 F CA 1.877 59.880 58.000 0.004 0.000 1.226 235 F CB -0.340 38.634 39.000 -0.044 0.000 0.983 235 F HN 0.432 nan 8.300 nan 0.000 0.479 236 H N -1.982 117.216 119.070 0.214 0.000 2.457 236 H HA -0.040 4.842 4.556 0.543 0.000 0.294 236 H C 2.339 177.768 175.328 0.169 0.000 1.064 236 H CA 0.328 56.432 56.048 0.092 0.000 1.330 236 H CB -0.443 29.203 29.762 -0.193 0.000 1.395 236 H HN 0.401 nan 8.280 nan 0.000 0.541 237 G N 1.074 110.065 108.800 0.318 0.000 2.744 237 G HA2 -0.048 4.234 3.960 0.537 0.000 0.211 237 G HA3 -0.048 4.234 3.960 0.537 0.000 0.211 237 G C 0.836 175.818 174.900 0.137 0.000 1.143 237 G CA -0.108 45.175 45.100 0.306 0.000 0.788 237 G HN 0.247 nan 8.290 nan 0.000 0.534 238 M N -0.263 119.366 119.600 0.049 0.000 2.274 238 M HA 0.543 5.346 4.480 0.537 0.000 0.344 238 M C -0.662 175.596 176.300 -0.071 0.000 1.161 238 M CA -0.694 54.559 55.300 -0.078 0.000 1.126 238 M CB 1.435 33.895 32.600 -0.234 0.000 1.522 238 M HN -0.256 nan 8.290 nan 0.000 0.461 239 K N 3.055 123.397 120.400 -0.097 0.000 2.249 239 K HA 0.611 5.254 4.320 0.537 0.000 0.280 239 K C -0.393 176.059 176.600 -0.248 0.000 1.033 239 K CA -0.342 55.898 56.287 -0.079 0.000 0.946 239 K CB 1.030 33.481 32.500 -0.081 0.000 1.005 239 K HN 0.697 nan 8.250 nan 0.000 0.469 240 M N 3.461 122.921 119.600 -0.233 0.000 2.433 240 M HA 0.322 5.124 4.480 0.537 0.000 0.290 240 M C -2.341 173.653 176.300 -0.510 0.000 1.173 240 M CA -2.628 52.344 55.300 -0.546 0.000 0.905 240 M CB 2.150 34.200 32.600 -0.917 0.000 1.692 240 M HN 0.335 nan 8.290 nan 0.000 0.462 241 P HA 0.212 nan 4.420 nan 0.000 0.246 241 P C -0.965 176.000 177.300 -0.557 0.000 1.686 241 P CA 0.368 63.103 63.100 -0.607 0.000 0.867 241 P CB -0.570 30.821 31.700 -0.514 0.000 1.733 242 F N -0.864 119.127 119.950 0.068 0.000 2.631 242 F HA 0.378 5.233 4.527 0.547 0.000 0.350 242 F C 1.040 176.876 175.800 0.060 0.000 1.080 242 F CA -2.059 56.007 58.000 0.110 0.000 1.026 242 F CB -0.185 38.940 39.000 0.208 0.000 1.347 242 F HN -0.213 nan 8.300 nan 0.000 0.501 243 N N 0.965 119.841 118.700 0.292 0.000 2.468 243 N HA 0.006 5.069 4.740 0.537 0.000 0.265 243 N C 0.250 175.743 175.510 -0.028 0.000 1.199 243 N CA 0.356 53.464 53.050 0.097 0.000 0.928 243 N CB 0.698 39.250 38.487 0.108 0.000 1.059 243 N HN 0.539 nan 8.380 nan 0.000 0.467 244 K N 1.279 121.533 120.400 -0.244 0.000 2.426 244 K HA 0.089 4.731 4.320 0.537 0.000 0.193 244 K C -0.223 176.266 176.600 -0.186 0.000 1.028 244 K CA 0.158 56.156 56.287 -0.482 0.000 1.047 244 K CB 0.387 32.548 32.500 -0.565 0.000 0.821 244 K HN 0.501 nan 8.250 nan 0.000 0.513 245 E N 1.998 122.153 120.200 -0.075 0.000 2.316 245 E HA 0.040 4.713 4.350 0.537 0.000 0.275 245 E C -2.244 174.353 176.600 -0.007 0.000 1.029 245 E CA -2.124 54.259 56.400 -0.029 0.000 0.871 245 E CB 0.819 30.518 29.700 -0.002 0.000 1.022 245 E HN 0.023 nan 8.360 nan 0.000 0.418 246 P HA 0.100 nan 4.420 nan 0.000 0.225 246 P C 0.019 177.332 177.300 0.023 0.000 1.813 246 P CA -0.019 62.998 63.100 -0.138 0.000 1.013 246 P CB -0.330 31.026 31.700 -0.574 0.000 1.961 247 K N -1.309 119.143 120.400 0.086 0.000 2.361 247 K HA 0.004 4.647 4.320 0.537 0.000 0.194 247 K C 1.549 178.211 176.600 0.103 0.000 1.032 247 K CA -0.282 56.069 56.287 0.107 0.000 1.048 247 K CB -0.383 32.161 32.500 0.073 0.000 0.842 247 K HN 0.153 nan 8.250 nan 0.000 0.526 248 W N 2.039 123.305 121.300 -0.057 0.000 2.358 248 W HA -0.160 4.471 4.660 -0.048 0.000 0.303 248 W C 1.650 178.057 176.519 -0.188 0.000 1.208 248 W CA 1.081 58.356 57.345 -0.117 0.000 1.274 248 W CB -0.147 29.228 29.460 -0.142 0.000 1.138 248 W HN 0.120 nan 8.180 nan 0.000 0.515 249 L N -0.218 120.929 121.223 -0.128 0.000 1.988 249 L HA -0.065 4.597 4.340 0.537 0.000 0.207 249 L C 2.246 178.743 176.870 -0.621 0.000 1.071 249 L CA 2.113 56.652 54.840 -0.501 0.000 0.744 249 L CB -1.423 40.542 42.059 -0.157 0.000 0.893 249 L HN -0.011 nan 8.230 nan 0.000 0.433 250 F N -0.217 119.630 119.950 -0.170 0.000 2.456 250 F HA 0.134 4.975 4.527 0.522 0.000 0.298 250 F C 2.317 177.998 175.800 -0.199 0.000 1.104 250 F CA 0.827 58.733 58.000 -0.158 0.000 1.435 250 F CB -1.099 37.862 39.000 -0.066 0.000 1.078 250 F HN 0.188 nan 8.300 nan 0.000 0.546 251 G N -0.173 108.583 108.800 -0.074 0.000 2.511 251 G HA2 -0.261 4.022 3.960 0.537 0.000 0.216 251 G HA3 -0.261 4.022 3.960 0.537 0.000 0.216 251 G C 1.744 176.445 174.900 -0.332 0.000 1.218 251 G CA 1.637 46.645 45.100 -0.153 0.000 0.788 251 G HN 0.259 nan 8.290 nan 0.000 0.560 252 T N 1.223 115.409 114.554 -0.614 0.000 2.720 252 T HA -0.133 4.540 4.350 0.537 0.000 0.268 252 T C 2.509 176.749 174.700 -0.766 0.000 1.037 252 T CA 1.557 63.132 62.100 -0.874 0.000 1.144 252 T CB -0.211 67.835 68.868 -1.369 0.000 0.864 252 T HN 0.164 nan 8.240 nan 0.000 0.444 253 M N 0.536 119.816 119.600 -0.533 0.000 2.099 253 M HA -0.085 4.717 4.480 0.537 0.000 0.262 253 M C 2.432 178.683 176.300 -0.080 0.000 1.067 253 M CA 1.571 56.729 55.300 -0.237 0.000 1.124 253 M CB -0.388 32.076 32.600 -0.228 0.000 1.353 253 M HN 0.282 nan 8.290 nan 0.000 0.410 254 E N -0.099 120.054 120.200 -0.079 0.000 2.070 254 E HA -0.241 4.431 4.350 0.537 0.000 0.197 254 E C 2.133 178.709 176.600 -0.040 0.000 1.004 254 E CA 1.889 58.281 56.400 -0.013 0.000 0.805 254 E CB -0.153 29.542 29.700 -0.008 0.000 0.744 254 E HN 0.223 nan 8.360 nan 0.000 0.451 255 K N -0.016 120.297 120.400 -0.144 0.000 2.032 255 K HA -0.194 4.449 4.320 0.537 0.000 0.209 255 K C 2.031 178.613 176.600 -0.030 0.000 1.048 255 K CA 1.535 57.738 56.287 -0.139 0.000 0.927 255 K CB -0.703 31.636 32.500 -0.268 0.000 0.712 255 K HN 0.301 nan 8.250 nan 0.000 0.441 256 Y N 0.164 120.456 120.300 -0.013 0.000 2.293 256 Y HA 0.086 4.972 4.550 0.561 0.000 0.291 256 Y C 2.072 177.989 175.900 0.028 0.000 1.137 256 Y CA 0.798 58.906 58.100 0.014 0.000 1.202 256 Y CB -0.850 37.633 38.460 0.038 0.000 0.990 256 Y HN 0.177 nan 8.280 nan 0.000 0.537 257 L N 0.361 121.697 121.223 0.188 0.000 2.056 257 L HA -0.132 4.530 4.340 0.537 0.000 0.207 257 L C 2.488 179.415 176.870 0.094 0.000 1.078 257 L CA 1.991 56.920 54.840 0.150 0.000 0.749 257 L CB -0.991 41.166 42.059 0.164 0.000 0.901 257 L HN -0.030 nan 8.230 nan 0.000 0.433 258 K N -0.498 119.945 120.400 0.071 0.000 2.044 258 K HA -0.211 4.432 4.320 0.537 0.000 0.210 258 K C 2.308 178.928 176.600 0.033 0.000 1.049 258 K CA 1.691 58.003 56.287 0.042 0.000 0.927 258 K CB -0.676 31.839 32.500 0.026 0.000 0.713 258 K HN 0.648 nan 8.250 nan 0.000 0.443 259 E N -0.647 119.582 120.200 0.049 0.000 2.072 259 E HA -0.072 4.600 4.350 0.537 0.000 0.191 259 E C 2.039 178.633 176.600 -0.009 0.000 0.985 259 E CA 1.199 57.613 56.400 0.023 0.000 0.801 259 E CB -0.506 29.225 29.700 0.050 0.000 0.750 259 E HN 0.452 nan 8.360 nan 0.000 0.452 260 V N 0.932 120.858 119.914 0.019 0.000 2.343 260 V HA -0.216 4.226 4.120 0.537 0.000 0.247 260 V C 2.548 178.629 176.094 -0.021 0.000 1.051 260 V CA 1.925 64.223 62.300 -0.004 0.000 1.036 260 V CB -0.491 31.358 31.823 0.043 0.000 0.654 260 V HN 0.435 nan 8.190 nan 0.000 0.451 261 L N -0.581 120.644 121.223 0.004 0.000 2.191 261 L HA -0.131 4.531 4.340 0.537 0.000 0.212 261 L C 2.421 179.278 176.870 -0.022 0.000 1.103 261 L CA 1.411 56.252 54.840 0.001 0.000 0.769 261 L CB -0.408 41.664 42.059 0.021 0.000 0.908 261 L HN 0.289 nan 8.230 nan 0.000 0.438 262 R N -0.599 119.878 120.500 -0.039 0.000 2.334 262 R HA 0.225 4.887 4.340 0.537 0.000 0.216 262 R C 0.378 176.615 176.300 -0.105 0.000 0.905 262 R CA -0.166 55.901 56.100 -0.054 0.000 1.064 262 R CB 0.200 30.476 30.300 -0.040 0.000 1.046 262 R HN 0.220 nan 8.270 nan 0.000 0.508 263 I N 2.235 122.707 120.570 -0.164 0.000 2.533 263 I HA -0.039 4.453 4.170 0.537 0.000 0.284 263 I C 0.227 176.154 176.117 -0.317 0.000 1.109 263 I CA 0.169 61.278 61.300 -0.320 0.000 1.412 263 I CB 0.531 38.222 38.000 -0.514 0.000 1.396 263 I HN -0.153 nan 8.210 nan 0.000 0.543 264 K N 7.368 127.587 120.400 -0.302 0.000 2.425 264 K HA 0.417 5.059 4.320 0.537 0.000 0.259 264 K C -1.163 175.307 176.600 -0.217 0.000 0.978 264 K CA -0.339 55.833 56.287 -0.192 0.000 0.883 264 K CB 0.594 33.047 32.500 -0.078 0.000 1.110 264 K HN 0.145 nan 8.250 nan 0.000 0.436 265 F N 1.499 121.428 119.950 -0.035 0.000 2.370 265 F HA 0.225 5.074 4.527 0.536 0.000 0.324 265 F C 1.837 177.625 175.800 -0.020 0.000 1.116 265 F CA -0.262 57.718 58.000 -0.032 0.000 1.123 265 F CB 1.776 40.745 39.000 -0.052 0.000 1.238 265 F HN 0.748 nan 8.300 nan 0.000 0.536 266 T N -3.203 111.492 114.554 0.235 0.000 3.000 266 T HA 0.097 4.769 4.350 0.537 0.000 0.248 266 T C 0.462 175.210 174.700 0.081 0.000 1.034 266 T CA -0.068 62.104 62.100 0.120 0.000 1.060 266 T CB -0.009 68.912 68.868 0.089 0.000 0.983 266 T HN 0.454 nan 8.240 nan 0.000 0.482 267 E N 1.248 121.486 120.200 0.064 0.000 2.301 267 E HA 0.196 4.869 4.350 0.537 0.000 0.275 267 E C 0.653 177.242 176.600 -0.019 0.000 1.030 267 E CA -0.055 56.349 56.400 0.007 0.000 0.852 267 E CB 1.812 31.500 29.700 -0.020 0.000 1.060 267 E HN 0.254 nan 8.360 nan 0.000 0.401 268 E N 2.118 122.309 120.200 -0.014 0.000 2.012 268 E HA -0.230 4.443 4.350 0.537 0.000 0.197 268 E C 1.813 178.390 176.600 -0.038 0.000 1.007 268 E CA 2.487 58.881 56.400 -0.010 0.000 0.816 268 E CB -0.201 29.499 29.700 -0.001 0.000 0.762 268 E HN 0.589 nan 8.360 nan 0.000 0.451 269 S N -0.083 115.586 115.700 -0.051 0.000 2.402 269 S HA -0.241 4.551 4.470 0.537 0.000 0.233 269 S C 2.079 176.615 174.600 -0.106 0.000 1.030 269 S CA 1.346 59.512 58.200 -0.057 0.000 1.003 269 S CB -0.336 62.834 63.200 -0.050 0.000 0.813 269 S HN 0.208 nan 8.310 nan 0.000 0.477 270 R N 0.369 120.750 120.500 -0.198 0.000 2.062 270 R HA 0.208 4.871 4.340 0.537 0.000 0.229 270 R C 2.378 178.487 176.300 -0.317 0.000 1.128 270 R CA 1.598 57.442 56.100 -0.426 0.000 0.960 270 R CB -0.454 29.356 30.300 -0.815 0.000 0.855 270 R HN 0.485 nan 8.270 nan 0.000 0.432 271 I N 0.931 121.408 120.570 -0.156 0.000 2.286 271 I HA -0.287 4.205 4.170 0.537 0.000 0.248 271 I C 2.181 178.150 176.117 -0.246 0.000 1.115 271 I CA 1.343 62.559 61.300 -0.140 0.000 1.392 271 I CB -0.156 37.809 38.000 -0.058 0.000 1.065 271 I HN 0.117 nan 8.210 nan 0.000 0.418 272 K N 1.086 121.438 120.400 -0.080 0.000 1.991 272 K HA -0.217 4.425 4.320 0.537 0.000 0.212 272 K C 2.141 178.740 176.600 -0.002 0.000 1.049 272 K CA 1.650 57.939 56.287 0.004 0.000 0.932 272 K CB -0.209 32.299 32.500 0.014 0.000 0.717 272 K HN 0.241 nan 8.250 nan 0.000 0.441 273 K N 0.730 121.116 120.400 -0.024 0.000 2.074 273 K HA -0.190 4.453 4.320 0.537 0.000 0.209 273 K C 2.105 178.713 176.600 0.013 0.000 1.048 273 K CA 1.235 57.524 56.287 0.005 0.000 0.926 273 K CB -0.238 32.264 32.500 0.003 0.000 0.713 273 K HN 0.033 nan 8.250 nan 0.000 0.444 274 L N 0.674 121.892 121.223 -0.008 0.000 2.141 274 L HA -0.132 4.530 4.340 0.537 0.000 0.209 274 L C 2.033 178.911 176.870 0.015 0.000 1.094 274 L CA 1.832 56.698 54.840 0.044 0.000 0.763 274 L CB -0.450 41.694 42.059 0.140 0.000 0.908 274 L HN 0.220 nan 8.230 nan 0.000 0.437 275 H N -0.043 119.037 119.070 0.017 0.000 2.326 275 H HA -0.151 4.728 4.556 0.537 0.000 0.301 275 H C 2.195 177.456 175.328 -0.112 0.000 1.081 275 H CA 1.705 57.733 56.048 -0.033 0.000 1.334 275 H CB -0.146 29.605 29.762 -0.020 0.000 1.385 275 H HN 0.374 nan 8.280 nan 0.000 0.504 276 K N 0.742 121.139 120.400 -0.004 0.000 2.063 276 K HA -0.108 4.534 4.320 0.537 0.000 0.208 276 K C 2.204 178.551 176.600 -0.422 0.000 1.048 276 K CA 1.069 57.246 56.287 -0.182 0.000 0.928 276 K CB -0.128 32.310 32.500 -0.103 0.000 0.713 276 K HN 0.142 nan 8.250 nan 0.000 0.442 277 L N 0.411 121.498 121.223 -0.228 0.000 2.072 277 L HA -0.154 4.509 4.340 0.537 0.000 0.205 277 L C 2.286 179.009 176.870 -0.245 0.000 1.079 277 L CA 0.397 55.099 54.840 -0.229 0.000 0.752 277 L CB -0.353 41.662 42.059 -0.073 0.000 0.906 277 L HN 0.163 nan 8.230 nan 0.000 0.436 278 L N 0.110 121.255 121.223 -0.130 0.000 2.127 278 L HA -0.214 4.448 4.340 0.537 0.000 0.211 278 L C 2.862 179.671 176.870 -0.102 0.000 1.089 278 L CA 1.973 56.773 54.840 -0.066 0.000 0.757 278 L CB -0.966 41.109 42.059 0.027 0.000 0.899 278 L HN 0.382 nan 8.230 nan 0.000 0.434 279 S N -1.732 113.836 115.700 -0.220 0.000 2.469 279 S HA -0.219 4.574 4.470 0.537 0.000 0.238 279 S C 1.819 176.315 174.600 -0.173 0.000 0.998 279 S CA 0.801 58.866 58.200 -0.225 0.000 0.957 279 S CB -0.673 62.350 63.200 -0.294 0.000 0.764 279 S HN 0.473 nan 8.310 nan 0.000 0.514 280 Y N 1.685 121.971 120.300 -0.023 0.000 2.546 280 Y HA 0.321 5.194 4.550 0.537 0.000 0.287 280 Y C 1.172 177.117 175.900 0.074 0.000 1.158 280 Y CA -0.529 57.584 58.100 0.023 0.000 1.307 280 Y CB -0.728 37.790 38.460 0.096 0.000 1.036 280 Y HN 0.292 nan 8.280 nan 0.000 0.532 281 N N 0.699 119.496 118.700 0.163 0.000 2.573 281 N HA -0.201 4.861 4.740 0.537 0.000 0.275 281 N C 0.243 175.871 175.510 0.196 0.000 1.208 281 N CA 0.300 53.434 53.050 0.140 0.000 0.688 281 N CB -1.019 37.540 38.487 0.120 0.000 0.882 281 N HN 0.421 nan 8.380 nan 0.000 0.548 282 L N 1.660 122.987 121.223 0.172 0.000 2.093 282 L HA -0.042 4.621 4.340 0.537 0.000 0.208 282 L C -0.553 176.504 176.870 0.312 0.000 1.085 282 L CA 1.028 56.026 54.840 0.262 0.000 0.755 282 L CB -0.957 41.163 42.059 0.101 0.000 0.904 282 L HN 0.338 nan 8.230 nan 0.000 0.435 283 P HA -0.181 nan 4.420 nan 0.000 0.217 283 P C 1.737 179.108 177.300 0.119 0.000 1.150 283 P CA 1.103 64.290 63.100 0.145 0.000 0.832 283 P CB 0.121 31.879 31.700 0.096 0.000 0.787 284 L N 0.195 121.492 121.223 0.125 0.000 2.023 284 L HA -0.075 4.587 4.340 0.537 0.000 0.205 284 L C 2.254 179.192 176.870 0.115 0.000 1.073 284 L CA 1.978 56.878 54.840 0.101 0.000 0.745 284 L CB -1.374 40.746 42.059 0.102 0.000 0.900 284 L HN -0.211 nan 8.230 nan 0.000 0.435 285 E N -0.465 119.851 120.200 0.194 0.000 2.171 285 E HA -0.259 4.413 4.350 0.537 0.000 0.197 285 E C 2.036 178.625 176.600 -0.018 0.000 0.997 285 E CA 1.429 57.961 56.400 0.220 0.000 0.810 285 E CB -0.516 29.448 29.700 0.440 0.000 0.738 285 E HN 0.422 nan 8.360 nan 0.000 0.467 286 L N 0.619 121.801 121.223 -0.070 0.000 2.093 286 L HA -0.110 4.552 4.340 0.537 0.000 0.208 286 L C 1.806 178.595 176.870 -0.136 0.000 1.085 286 L CA 1.792 56.433 54.840 -0.332 0.000 0.755 286 L CB -0.401 41.614 42.059 -0.074 0.000 0.904 286 L HN 0.037 nan 8.230 nan 0.000 0.435 287 E N -0.010 120.160 120.200 -0.049 0.000 2.072 287 E HA -0.143 4.530 4.350 0.537 0.000 0.191 287 E C 1.971 178.534 176.600 -0.060 0.000 0.985 287 E CA 1.006 57.374 56.400 -0.053 0.000 0.801 287 E CB -0.466 29.220 29.700 -0.023 0.000 0.750 287 E HN 0.574 nan 8.360 nan 0.000 0.452 288 N N 1.161 119.847 118.700 -0.023 0.000 2.104 288 N HA -0.164 4.898 4.740 0.537 0.000 0.190 288 N C 1.909 177.401 175.510 -0.031 0.000 1.024 288 N CA 0.653 53.697 53.050 -0.009 0.000 0.853 288 N CB -0.568 37.948 38.487 0.049 0.000 1.008 288 N HN 0.127 nan 8.380 nan 0.000 0.424 289 L N 1.640 122.837 121.223 -0.043 0.000 2.046 289 L HA -0.058 4.605 4.340 0.537 0.000 0.208 289 L C 2.305 179.170 176.870 -0.007 0.000 1.077 289 L CA 1.606 56.427 54.840 -0.032 0.000 0.747 289 L CB -0.667 41.296 42.059 -0.160 0.000 0.896 289 L HN 0.083 nan 8.230 nan 0.000 0.432 290 R N -1.092 119.372 120.500 -0.060 0.000 2.096 290 R HA -0.163 4.500 4.340 0.537 0.000 0.235 290 R C 2.458 178.577 176.300 -0.301 0.000 1.127 290 R CA 1.556 57.428 56.100 -0.379 0.000 0.968 290 R CB -0.360 29.607 30.300 -0.556 0.000 0.861 290 R HN 0.556 nan 8.270 nan 0.000 0.440 291 S N 0.317 115.908 115.700 -0.181 0.000 2.371 291 S HA -0.112 4.680 4.470 0.537 0.000 0.224 291 S C 1.931 176.459 174.600 -0.120 0.000 1.029 291 S CA 0.893 59.011 58.200 -0.137 0.000 0.978 291 S CB -0.238 62.907 63.200 -0.091 0.000 0.833 291 S HN 0.347 nan 8.310 nan 0.000 0.466 292 L N 1.741 122.898 121.223 -0.109 0.000 1.989 292 L HA 0.020 4.683 4.340 0.537 0.000 0.211 292 L C 2.096 178.865 176.870 -0.169 0.000 1.071 292 L CA 1.942 56.713 54.840 -0.116 0.000 0.749 292 L CB -0.654 41.339 42.059 -0.109 0.000 0.890 292 L HN 0.417 nan 8.230 nan 0.000 0.431 293 L N -0.823 120.261 121.223 -0.232 0.000 2.313 293 L HA -0.035 4.628 4.340 0.537 0.000 0.214 293 L C 2.873 179.599 176.870 -0.240 0.000 1.119 293 L CA 0.825 55.442 54.840 -0.371 0.000 0.809 293 L CB -1.254 40.472 42.059 -0.555 0.000 0.933 293 L HN 0.439 nan 8.230 nan 0.000 0.449 294 E N 0.845 120.925 120.200 -0.201 0.000 2.097 294 E HA -0.259 4.413 4.350 0.537 0.000 0.196 294 E C 2.144 178.698 176.600 -0.078 0.000 1.000 294 E CA 1.785 58.098 56.400 -0.145 0.000 0.804 294 E CB -0.735 28.876 29.700 -0.148 0.000 0.740 294 E HN 0.633 nan 8.360 nan 0.000 0.454 295 S N -0.735 114.920 115.700 -0.074 0.000 2.634 295 S HA 0.180 4.972 4.470 0.537 0.000 0.221 295 S C 0.471 175.065 174.600 -0.011 0.000 0.952 295 S CA 0.344 58.524 58.200 -0.034 0.000 0.930 295 S CB 0.012 63.190 63.200 -0.036 0.000 0.780 295 S HN 0.269 nan 8.310 nan 0.000 0.498 296 T N 5.013 119.560 114.554 -0.013 0.000 2.929 296 T HA 0.424 5.096 4.350 0.537 0.000 0.331 296 T C -2.888 171.898 174.700 0.144 0.000 1.120 296 T CA -1.402 60.730 62.100 0.053 0.000 0.973 296 T CB 0.945 69.820 68.868 0.012 0.000 1.036 296 T HN 0.152 nan 8.240 nan 0.000 0.502 297 P HA 0.261 nan 4.420 nan 0.000 0.264 297 P C -0.477 176.926 177.300 0.172 0.000 1.193 297 P CA -0.011 63.175 63.100 0.143 0.000 0.763 297 P CB 0.533 32.302 31.700 0.115 0.000 0.810 298 S N 3.257 119.065 115.700 0.179 0.000 2.614 298 S HA 0.507 5.300 4.470 0.537 0.000 0.275 298 S C -2.898 171.815 174.600 0.188 0.000 1.161 298 S CA -1.629 56.639 58.200 0.112 0.000 0.969 298 S CB 0.799 63.915 63.200 -0.141 0.000 1.059 298 S HN 0.138 nan 8.310 nan 0.000 0.482 299 P HA 0.119 nan 4.420 nan 0.000 0.268 299 P C -0.663 176.691 177.300 0.091 0.000 1.204 299 P CA -0.222 62.971 63.100 0.154 0.000 0.768 299 P CB 0.356 32.186 31.700 0.217 0.000 0.842 300 V N 4.755 124.715 119.914 0.076 0.000 2.455 300 V HA 0.248 4.691 4.120 0.537 0.000 0.273 300 V C 0.907 177.073 176.094 0.120 0.000 1.045 300 V CA 0.018 62.316 62.300 -0.004 0.000 0.976 300 V CB 0.708 32.496 31.823 -0.057 0.000 0.993 300 V HN 0.476 nan 8.190 nan 0.000 0.475 301 V N 2.317 122.272 119.914 0.069 0.000 3.167 301 V HA 0.632 5.074 4.120 0.537 0.000 0.310 301 V C -0.772 175.283 176.094 -0.065 0.000 1.207 301 V CA -1.180 61.182 62.300 0.103 0.000 1.059 301 V CB 2.048 33.799 31.823 -0.120 0.000 1.079 301 V HN 0.496 nan 8.190 nan 0.000 0.446 302 F N 2.086 121.846 119.950 -0.317 0.000 2.438 302 F HA 0.648 5.493 4.527 0.530 0.000 0.360 302 F C 0.129 175.916 175.800 -0.023 0.000 1.118 302 F CA -0.580 57.058 58.000 -0.603 0.000 1.164 302 F CB -0.208 38.358 39.000 -0.723 0.000 1.131 302 F HN 0.673 nan 8.300 nan 0.000 0.527 303 C N 6.261 125.162 119.300 -0.666 0.000 2.391 303 C HA 0.200 4.982 4.460 0.537 0.000 0.339 303 C C 1.852 176.621 174.990 -0.369 0.000 1.205 303 C CA -0.543 58.307 59.018 -0.280 0.000 1.937 303 C CB 1.100 28.680 27.740 -0.268 0.000 2.341 303 C HN 0.898 nan 8.230 nan 0.000 0.516 304 H N 2.116 120.976 119.070 -0.351 0.000 2.389 304 H HA -0.070 4.812 4.556 0.542 0.000 0.299 304 H C 0.879 176.100 175.328 -0.178 0.000 1.081 304 H CA 2.069 57.883 56.048 -0.390 0.000 1.345 304 H CB 0.170 29.539 29.762 -0.655 0.000 1.393 304 H HN 0.815 nan 8.280 nan 0.000 0.520 305 N N 0.587 119.315 118.700 0.047 0.000 2.900 305 N HA -0.217 4.845 4.740 0.537 0.000 0.240 305 N C -0.496 175.268 175.510 0.424 0.000 0.953 305 N CA 1.546 54.720 53.050 0.206 0.000 0.950 305 N CB -1.343 36.994 38.487 -0.250 0.000 1.102 305 N HN 0.552 nan 8.380 nan 0.000 0.593 306 D N -0.271 120.387 120.400 0.430 0.000 3.279 306 D HA 0.127 5.089 4.640 0.537 0.000 0.336 306 D C -0.918 175.486 176.300 0.173 0.000 1.512 306 D CA -0.362 53.793 54.000 0.259 0.000 0.754 306 D CB -0.540 40.368 40.800 0.181 0.000 1.278 306 D HN 0.257 nan 8.370 nan 0.000 0.553 307 C N 2.908 122.217 119.300 0.015 0.000 2.428 307 C HA 0.522 5.305 4.460 0.537 0.000 0.362 307 C C 0.219 175.198 174.990 -0.018 0.000 1.114 307 C CA -0.001 58.845 59.018 -0.287 0.000 1.473 307 C CB -2.028 25.482 27.740 -0.383 0.000 2.003 307 C HN 0.451 nan 8.230 nan 0.000 0.526 308 Q N 3.425 123.209 119.800 -0.026 0.000 2.587 308 Q HA 0.472 5.134 4.340 0.537 0.000 0.293 308 Q C 0.828 176.856 176.000 0.047 0.000 1.083 308 Q CA -0.615 55.245 55.803 0.096 0.000 0.792 308 Q CB 0.746 29.530 28.738 0.078 0.000 1.484 308 Q HN 0.478 nan 8.270 nan 0.000 0.446 309 E N 0.616 120.866 120.200 0.084 0.000 2.153 309 E HA -0.147 4.526 4.350 0.537 0.000 0.194 309 E C 1.417 178.024 176.600 0.012 0.000 0.988 309 E CA 1.662 58.085 56.400 0.038 0.000 0.811 309 E CB -0.668 29.053 29.700 0.035 0.000 0.746 309 E HN 0.889 nan 8.360 nan 0.000 0.466 310 G N 1.013 109.826 108.800 0.021 0.000 2.559 310 G HA2 -0.182 4.100 3.960 0.537 0.000 0.216 310 G HA3 -0.182 4.100 3.960 0.537 0.000 0.216 310 G C 1.055 175.921 174.900 -0.058 0.000 1.126 310 G CA 0.384 45.473 45.100 -0.020 0.000 0.778 310 G HN 0.177 nan 8.290 nan 0.000 0.543 311 N N -0.179 118.479 118.700 -0.071 0.000 2.291 311 N HA 0.268 5.330 4.740 0.537 0.000 0.244 311 N C -0.584 174.846 175.510 -0.133 0.000 1.216 311 N CA -0.069 52.919 53.050 -0.103 0.000 0.879 311 N CB 1.108 39.546 38.487 -0.082 0.000 1.167 311 N HN 0.218 nan 8.380 nan 0.000 0.515 312 I N 1.327 121.839 120.570 -0.096 0.000 2.439 312 I HA 0.311 4.804 4.170 0.537 0.000 0.285 312 I C -0.548 175.532 176.117 -0.063 0.000 1.021 312 I CA -0.547 60.700 61.300 -0.088 0.000 1.091 312 I CB 2.100 40.053 38.000 -0.077 0.000 1.242 312 I HN -0.299 nan 8.210 nan 0.000 0.439 313 L N 6.245 127.432 121.223 -0.060 0.000 2.276 313 L HA 0.360 5.022 4.340 0.537 0.000 0.286 313 L C -0.327 176.518 176.870 -0.041 0.000 1.061 313 L CA -0.824 53.983 54.840 -0.055 0.000 0.807 313 L CB 1.362 43.383 42.059 -0.064 0.000 1.177 313 L HN 0.420 nan 8.230 nan 0.000 0.429 314 L N 5.773 126.974 121.223 -0.036 0.000 2.363 314 L HA 0.264 4.926 4.340 0.537 0.000 0.286 314 L C -0.194 176.661 176.870 -0.025 0.000 1.106 314 L CA 0.210 55.034 54.840 -0.026 0.000 0.859 314 L CB 0.098 42.144 42.059 -0.022 0.000 1.223 314 L HN 0.391 nan 8.230 nan 0.000 0.446 315 L N 4.430 125.640 121.223 -0.020 0.000 2.410 315 L HA 0.206 4.868 4.340 0.537 0.000 0.273 315 L C 0.803 177.670 176.870 -0.005 0.000 1.144 315 L CA -0.187 54.643 54.840 -0.017 0.000 0.863 315 L CB 0.381 42.434 42.059 -0.010 0.000 1.140 315 L HN 0.609 nan 8.230 nan 0.000 0.463 316 E N 1.792 121.991 120.200 -0.001 0.000 2.442 316 E HA 0.171 4.844 4.350 0.537 0.000 0.262 316 E C 1.066 177.677 176.600 0.017 0.000 1.004 316 E CA 1.182 57.590 56.400 0.013 0.000 0.928 316 E CB 0.505 30.221 29.700 0.026 0.000 0.937 316 E HN 0.756 nan 8.360 nan 0.000 0.446 317 G N 4.433 113.243 108.800 0.017 0.000 2.729 317 G HA2 -0.363 3.920 3.960 0.537 0.000 0.216 317 G HA3 -0.363 3.920 3.960 0.537 0.000 0.216 317 G C 0.753 175.660 174.900 0.011 0.000 1.252 317 G CA 0.277 45.387 45.100 0.017 0.000 0.751 317 G HN 0.614 nan 8.290 nan 0.000 0.527 318 R N 1.344 121.850 120.500 0.009 0.000 2.423 318 R HA 0.338 5.001 4.340 0.537 0.000 0.248 318 R C 1.460 177.761 176.300 0.003 0.000 1.019 318 R CA 0.610 56.714 56.100 0.006 0.000 1.119 318 R CB 0.049 30.352 30.300 0.004 0.000 1.176 318 R HN 0.504 nan 8.270 nan 0.000 0.526 319 E N 1.095 121.297 120.200 0.003 0.000 2.268 319 E HA -0.166 4.506 4.350 0.537 0.000 0.195 319 E C 2.187 178.788 176.600 0.001 0.000 0.995 319 E CA 1.479 57.880 56.400 0.001 0.000 0.836 319 E CB -0.158 29.543 29.700 0.001 0.000 0.763 319 E HN 0.610 nan 8.360 nan 0.000 0.491 320 N N 0.536 119.239 118.700 0.003 0.000 2.354 320 N HA -0.040 5.022 4.740 0.537 0.000 0.179 320 N C 1.118 176.630 175.510 0.004 0.000 1.021 320 N CA 0.814 53.866 53.050 0.004 0.000 0.887 320 N CB -0.026 38.464 38.487 0.005 0.000 0.974 320 N HN 0.062 nan 8.380 nan 0.000 0.437 321 S N -0.439 115.263 115.700 0.004 0.000 2.531 321 S HA 0.092 4.884 4.470 0.537 0.000 0.279 321 S C 0.938 175.540 174.600 0.003 0.000 1.305 321 S CA -0.286 57.916 58.200 0.003 0.000 1.058 321 S CB 0.920 64.121 63.200 0.002 0.000 0.899 321 S HN 0.580 nan 8.310 nan 0.000 0.493 322 E N 3.162 123.365 120.200 0.005 0.000 2.086 322 E HA 0.032 4.704 4.350 0.537 0.000 0.190 322 E C 0.983 177.586 176.600 0.005 0.000 0.975 322 E CA 0.759 57.164 56.400 0.008 0.000 0.813 322 E CB 0.084 29.791 29.700 0.012 0.000 0.768 322 E HN 0.684 nan 8.360 nan 0.000 0.457 323 K N -0.684 119.716 120.400 -0.000 0.000 2.402 323 K HA 0.166 4.808 4.320 0.537 0.000 0.204 323 K C 0.368 176.960 176.600 -0.013 0.000 1.056 323 K CA -0.022 56.259 56.287 -0.009 0.000 1.069 323 K CB 1.075 33.568 32.500 -0.012 0.000 0.888 323 K HN -0.074 nan 8.250 nan 0.000 0.546 324 Q N 0.865 120.660 119.800 -0.008 0.000 2.139 324 Q HA 0.089 4.751 4.340 0.537 0.000 0.301 324 Q C -0.179 175.817 176.000 -0.006 0.000 0.874 324 Q CA 0.093 55.891 55.803 -0.008 0.000 1.116 324 Q CB 1.144 29.879 28.738 -0.005 0.000 1.278 324 Q HN 0.295 nan 8.270 nan 0.000 0.426 325 K N -0.627 119.768 120.400 -0.008 0.000 2.399 325 K HA 0.371 5.013 4.320 0.537 0.000 0.204 325 K C 0.360 176.952 176.600 -0.012 0.000 1.023 325 K CA 0.043 56.326 56.287 -0.008 0.000 1.127 325 K CB 0.848 33.344 32.500 -0.006 0.000 0.856 325 K HN -0.033 nan 8.250 nan 0.000 0.514 326 L N 0.945 122.160 121.223 -0.014 0.000 2.359 326 L HA 0.628 5.290 4.340 0.537 0.000 0.256 326 L C -1.035 175.827 176.870 -0.013 0.000 1.026 326 L CA -1.248 53.580 54.840 -0.020 0.000 0.828 326 L CB 2.283 44.325 42.059 -0.028 0.000 1.406 326 L HN 0.100 nan 8.230 nan 0.000 0.413 327 M N 2.501 122.092 119.600 -0.015 0.000 2.284 327 M HA 0.459 5.261 4.480 0.537 0.000 0.281 327 M C -2.046 174.253 176.300 -0.000 0.000 1.083 327 M CA -0.464 54.843 55.300 0.011 0.000 0.965 327 M CB 2.020 34.629 32.600 0.015 0.000 1.717 327 M HN 0.466 nan 8.290 nan 0.000 0.479 328 L N 6.272 127.522 121.223 0.045 0.000 2.349 328 L HA 0.585 5.247 4.340 0.537 0.000 0.275 328 L C -0.223 176.711 176.870 0.108 0.000 1.115 328 L CA -0.506 54.343 54.840 0.016 0.000 0.820 328 L CB 0.552 42.603 42.059 -0.013 0.000 1.135 328 L HN 0.735 nan 8.230 nan 0.000 0.445 329 I N -1.909 118.568 120.570 -0.154 0.000 3.343 329 I HA 0.610 5.103 4.170 0.537 0.000 0.315 329 I C -1.218 174.472 176.117 -0.711 0.000 1.153 329 I CA -0.974 59.987 61.300 -0.566 0.000 0.952 329 I CB 2.003 39.845 38.000 -0.264 0.000 1.287 329 I HN 0.358 nan 8.210 nan 0.000 0.472 330 D N 1.610 121.481 120.400 -0.882 0.000 3.437 330 D HA -0.172 4.790 4.640 0.537 0.000 0.243 330 D C -0.634 175.373 176.300 -0.490 0.000 1.104 330 D CA 0.906 54.621 54.000 -0.475 0.000 1.009 330 D CB -0.911 39.767 40.800 -0.202 0.000 0.937 330 D HN 0.551 nan 8.370 nan 0.000 0.417 331 F N -0.018 119.896 119.950 -0.059 0.000 2.639 331 F HA 0.139 4.984 4.527 0.530 0.000 0.300 331 F C 2.052 177.730 175.800 -0.202 0.000 1.109 331 F CA -0.093 57.785 58.000 -0.202 0.000 1.335 331 F CB -0.254 38.787 39.000 0.069 0.000 1.014 331 F HN 0.237 nan 8.300 nan 0.000 0.537 332 E N -0.439 119.668 120.200 -0.155 0.000 2.160 332 E HA -0.261 4.412 4.350 0.537 0.000 0.195 332 E C 0.841 177.219 176.600 -0.371 0.000 0.991 332 E CA 1.756 57.980 56.400 -0.294 0.000 0.810 332 E CB -0.587 28.834 29.700 -0.465 0.000 0.742 332 E HN 0.477 nan 8.360 nan 0.000 0.466 333 Y N 1.727 121.977 120.300 -0.084 0.000 2.466 333 Y HA 0.235 5.094 4.550 0.514 0.000 0.272 333 Y C 0.875 176.515 175.900 -0.434 0.000 1.169 333 Y CA -0.166 57.876 58.100 -0.098 0.000 1.285 333 Y CB 0.302 38.818 38.460 0.093 0.000 1.078 333 Y HN -0.128 nan 8.280 nan 0.000 0.523 334 S N 0.963 116.502 115.700 -0.268 0.000 2.568 334 S HA 0.382 5.175 4.470 0.537 0.000 0.282 334 S C 0.353 174.637 174.600 -0.526 0.000 1.338 334 S CA 0.169 58.108 58.200 -0.436 0.000 1.045 334 S CB 0.601 63.684 63.200 -0.194 0.000 0.873 334 S HN 0.429 nan 8.310 nan 0.000 0.516 335 S N 0.950 116.200 115.700 -0.751 0.000 2.688 335 S HA 0.339 5.132 4.470 0.537 0.000 0.269 335 S C -1.653 172.683 174.600 -0.440 0.000 1.060 335 S CA -1.041 56.907 58.200 -0.420 0.000 0.844 335 S CB -0.120 62.801 63.200 -0.465 0.000 1.095 335 S HN 0.440 nan 8.310 nan 0.000 0.466 336 Y N 2.062 122.357 120.300 -0.008 0.000 2.544 336 Y HA 0.606 5.450 4.550 0.489 0.000 0.330 336 Y C 0.948 176.754 175.900 -0.156 0.000 1.136 336 Y CA 1.233 59.320 58.100 -0.023 0.000 1.417 336 Y CB 0.528 39.030 38.460 0.069 0.000 1.229 336 Y HN 0.902 nan 8.280 nan 0.000 0.532 337 N N 0.995 119.631 118.700 -0.108 0.000 2.961 337 N HA 0.202 5.264 4.740 0.537 0.000 0.245 337 N C -1.965 173.381 175.510 -0.274 0.000 1.404 337 N CA -1.071 51.848 53.050 -0.219 0.000 0.880 337 N CB 0.600 38.959 38.487 -0.213 0.000 1.461 337 N HN 0.271 nan 8.380 nan 0.000 0.510 338 Y N 1.715 121.957 120.300 -0.096 0.000 2.632 338 Y HA 0.100 4.992 4.550 0.570 0.000 0.329 338 Y C 2.083 177.766 175.900 -0.362 0.000 1.174 338 Y CA 0.312 58.247 58.100 -0.276 0.000 1.469 338 Y CB 0.529 38.642 38.460 -0.578 0.000 1.242 338 Y HN 0.520 nan 8.280 nan 0.000 0.540 339 R N 2.085 122.442 120.500 -0.238 0.000 2.133 339 R HA -0.203 4.460 4.340 0.537 0.000 0.247 339 R C 2.075 178.200 176.300 -0.293 0.000 1.151 339 R CA 1.797 57.690 56.100 -0.345 0.000 0.971 339 R CB -0.734 29.393 30.300 -0.289 0.000 0.866 339 R HN 1.017 nan 8.270 nan 0.000 0.447 340 G N 0.079 108.635 108.800 -0.406 0.000 2.450 340 G HA2 -0.313 3.969 3.960 0.537 0.000 0.220 340 G HA3 -0.313 3.969 3.960 0.537 0.000 0.220 340 G C 1.244 176.025 174.900 -0.198 0.000 1.130 340 G CA 0.636 45.517 45.100 -0.364 0.000 0.760 340 G HN 0.465 nan 8.290 nan 0.000 0.557 341 F N 1.286 121.052 119.950 -0.307 0.000 2.186 341 F HA 0.004 4.893 4.527 0.604 0.000 0.299 341 F C 2.152 177.922 175.800 -0.051 0.000 1.090 341 F CA 1.641 59.634 58.000 -0.011 0.000 1.307 341 F CB 0.045 39.112 39.000 0.111 0.000 1.019 341 F HN 0.124 nan 8.300 nan 0.000 0.489 342 D N 0.422 120.838 120.400 0.027 0.000 2.117 342 D HA -0.140 4.822 4.640 0.537 0.000 0.198 342 D C 2.289 178.474 176.300 -0.191 0.000 0.982 342 D CA 1.530 55.532 54.000 0.004 0.000 0.828 342 D CB -0.166 40.719 40.800 0.141 0.000 0.967 342 D HN 0.377 nan 8.370 nan 0.000 0.464 343 I N -0.032 120.344 120.570 -0.323 0.000 2.193 343 I HA -0.075 4.417 4.170 0.537 0.000 0.240 343 I C 2.515 178.072 176.117 -0.932 0.000 1.084 343 I CA 1.077 61.966 61.300 -0.686 0.000 1.365 343 I CB -0.606 36.950 38.000 -0.739 0.000 1.064 343 I HN 0.044 nan 8.210 nan 0.000 0.410 344 G N 0.994 109.423 108.800 -0.618 0.000 2.469 344 G HA2 -0.371 3.911 3.960 0.537 0.000 0.219 344 G HA3 -0.371 3.911 3.960 0.537 0.000 0.219 344 G C 1.371 176.067 174.900 -0.340 0.000 1.150 344 G CA 1.501 46.352 45.100 -0.414 0.000 0.763 344 G HN 0.394 nan 8.290 nan 0.000 0.561 345 N N -0.062 118.367 118.700 -0.451 0.000 2.120 345 N HA -0.165 4.898 4.740 0.537 0.000 0.188 345 N C 1.975 177.433 175.510 -0.086 0.000 1.024 345 N CA 1.708 54.555 53.050 -0.339 0.000 0.852 345 N CB -0.406 37.787 38.487 -0.491 0.000 1.003 345 N HN 0.453 nan 8.380 nan 0.000 0.424 346 H N -0.611 118.322 119.070 -0.228 0.000 2.321 346 H HA -0.070 4.808 4.556 0.536 0.000 0.300 346 H C 1.359 176.733 175.328 0.078 0.000 1.087 346 H CA 1.847 57.843 56.048 -0.087 0.000 1.319 346 H CB -0.503 29.143 29.762 -0.193 0.000 1.379 346 H HN 0.188 nan 8.280 nan 0.000 0.501 347 F N 0.202 119.859 119.950 -0.489 0.000 2.126 347 F HA -0.194 4.660 4.527 0.545 0.000 0.299 347 F C 2.937 178.438 175.800 -0.499 0.000 1.096 347 F CA 0.883 58.358 58.000 -0.875 0.000 1.255 347 F CB -1.406 37.025 39.000 -0.949 0.000 0.997 347 F HN 0.310 nan 8.300 nan 0.000 0.479 348 C N -0.100 119.273 119.300 0.122 0.000 2.413 348 C HA -0.149 4.634 4.460 0.537 0.000 0.277 348 C C 2.583 177.770 174.990 0.329 0.000 1.265 348 C CA 0.614 59.819 59.018 0.310 0.000 1.752 348 C CB -0.874 26.979 27.740 0.189 0.000 1.998 348 C HN 0.370 nan 8.230 nan 0.000 0.489 349 E N -0.179 120.188 120.200 0.278 0.000 2.265 349 E HA -0.161 4.511 4.350 0.537 0.000 0.196 349 E C 1.692 178.450 176.600 0.264 0.000 0.996 349 E CA 0.892 57.491 56.400 0.332 0.000 0.832 349 E CB -0.266 29.597 29.700 0.271 0.000 0.756 349 E HN 0.807 nan 8.360 nan 0.000 0.491 350 W N 0.472 121.693 121.300 -0.131 0.000 2.364 350 W HA -0.086 4.895 4.660 0.535 0.000 0.281 350 W C 2.091 178.505 176.519 -0.175 0.000 1.219 350 W CA 0.869 58.113 57.345 -0.169 0.000 1.220 350 W CB -0.588 28.722 29.460 -0.251 0.000 1.127 350 W HN 0.101 nan 8.180 nan 0.000 0.556 351 M N -2.242 117.343 119.600 -0.025 0.000 2.509 351 M HA 0.046 4.848 4.480 0.537 0.000 0.250 351 M C -0.589 175.333 176.300 -0.629 0.000 1.132 351 M CA 0.651 55.737 55.300 -0.358 0.000 1.080 351 M CB -0.134 32.135 32.600 -0.551 0.000 1.408 351 M HN -0.283 nan 8.290 nan 0.000 0.484 352 Y N 0.361 120.674 120.300 0.022 0.000 2.328 352 Y HA 0.363 5.236 4.550 0.539 0.000 0.337 352 Y C -0.424 175.291 175.900 -0.308 0.000 0.966 352 Y CA -1.855 56.160 58.100 -0.142 0.000 1.136 352 Y CB 0.707 39.036 38.460 -0.217 0.000 1.170 352 Y HN -0.125 nan 8.280 nan 0.000 0.470 353 D N 2.567 122.911 120.400 -0.094 0.000 2.441 353 D HA 0.174 5.137 4.640 0.537 0.000 0.231 353 D C -0.733 175.590 176.300 0.038 0.000 1.073 353 D CA -0.539 53.435 54.000 -0.043 0.000 0.850 353 D CB 0.512 41.323 40.800 0.019 0.000 1.062 353 D HN 0.468 nan 8.370 nan 0.000 0.524 354 Y N 1.299 121.768 120.300 0.283 0.000 2.495 354 Y HA 0.081 4.954 4.550 0.538 0.000 0.293 354 Y C 1.963 178.019 175.900 0.260 0.000 1.186 354 Y CA -0.097 58.186 58.100 0.306 0.000 1.266 354 Y CB 0.205 38.738 38.460 0.122 0.000 1.101 354 Y HN 0.340 nan 8.280 nan 0.000 0.517 355 S N -2.074 113.823 115.700 0.328 0.000 2.578 355 S HA 0.089 4.882 4.470 0.537 0.000 0.231 355 S C 0.007 174.768 174.600 0.267 0.000 0.994 355 S CA -0.485 57.865 58.200 0.250 0.000 0.956 355 S CB -0.542 62.760 63.200 0.169 0.000 0.870 355 S HN 0.264 nan 8.310 nan 0.000 0.494 356 Y N 2.704 123.104 120.300 0.167 0.000 2.597 356 Y HA 0.275 5.147 4.550 0.536 0.000 0.336 356 Y C 1.220 177.233 175.900 0.187 0.000 1.216 356 Y CA 0.124 58.286 58.100 0.103 0.000 1.463 356 Y CB 0.875 39.336 38.460 0.001 0.000 1.303 356 Y HN 0.153 nan 8.280 nan 0.000 0.576 357 E N 2.586 122.517 120.200 -0.449 0.000 2.307 357 E HA 0.145 4.817 4.350 0.537 0.000 0.195 357 E C 0.704 177.159 176.600 -0.243 0.000 0.975 357 E CA 0.885 57.179 56.400 -0.177 0.000 0.878 357 E CB -0.144 29.501 29.700 -0.091 0.000 0.845 357 E HN 0.642 nan 8.360 nan 0.000 0.488 358 K N 0.393 120.233 120.400 -0.933 0.000 2.098 358 K HA 0.459 5.101 4.320 0.537 0.000 0.261 358 K C -0.286 175.607 176.600 -1.178 0.000 0.987 358 K CA -0.680 55.164 56.287 -0.739 0.000 0.916 358 K CB -0.050 32.154 32.500 -0.495 0.000 1.039 358 K HN 0.318 nan 8.250 nan 0.000 0.455 359 Y N 2.857 122.277 120.300 -1.467 0.000 2.903 359 Y HA 0.059 4.932 4.550 0.538 0.000 0.338 359 Y C -1.035 174.458 175.900 -0.679 0.000 1.265 359 Y CA -0.691 56.491 58.100 -1.530 0.000 1.532 359 Y CB 1.017 39.026 38.460 -0.751 0.000 1.293 359 Y HN 0.581 nan 8.280 nan 0.000 0.609 360 P HA 0.013 nan 4.420 nan 0.000 0.253 360 P C -0.525 176.312 177.300 -0.772 0.000 1.281 360 P CA 0.398 62.599 63.100 -1.500 0.000 0.792 360 P CB -0.431 30.657 31.700 -1.020 0.000 1.193 361 F N -2.641 117.149 119.950 -0.265 0.000 2.988 361 F HA -0.215 4.633 4.527 0.536 0.000 0.287 361 F C 0.283 176.266 175.800 0.305 0.000 0.781 361 F CA 0.567 58.561 58.000 -0.011 0.000 1.221 361 F CB -3.022 36.007 39.000 0.048 0.000 1.392 361 F HN 0.115 nan 8.300 nan 0.000 0.425 362 F N -2.569 117.500 119.950 0.199 0.000 2.645 362 F HA 0.945 5.797 4.527 0.542 0.000 0.310 362 F C -0.589 175.280 175.800 0.114 0.000 1.102 362 F CA -1.209 56.944 58.000 0.255 0.000 0.952 362 F CB 1.227 40.423 39.000 0.327 0.000 1.326 362 F HN 0.057 nan 8.300 nan 0.000 0.456 363 R N 1.115 121.594 120.500 -0.036 0.000 2.534 363 R HA 0.922 5.584 4.340 0.537 0.000 0.301 363 R C -1.330 175.059 176.300 0.150 0.000 0.961 363 R CA -0.676 55.284 56.100 -0.233 0.000 0.871 363 R CB 0.982 31.051 30.300 -0.386 0.000 1.170 363 R HN 1.690 nan 8.270 nan 0.000 0.446 364 A N 2.070 125.002 122.820 0.185 0.000 2.288 364 A HA 0.648 5.290 4.320 0.537 0.000 0.320 364 A C -0.637 176.906 177.584 -0.068 0.000 1.217 364 A CA -0.705 51.423 52.037 0.151 0.000 0.840 364 A CB 0.845 20.103 19.000 0.430 0.000 1.179 364 A HN 0.730 nan 8.150 nan 0.000 0.504 365 N N 2.600 121.194 118.700 -0.178 0.000 2.573 365 N HA 0.214 5.277 4.740 0.537 0.000 0.262 365 N C 0.234 175.644 175.510 -0.168 0.000 1.029 365 N CA -0.569 52.393 53.050 -0.148 0.000 0.882 365 N CB 0.986 39.403 38.487 -0.117 0.000 1.204 365 N HN 0.493 nan 8.380 nan 0.000 0.519 366 I N 3.107 123.571 120.570 -0.177 0.000 2.335 366 I HA -0.112 4.381 4.170 0.537 0.000 0.251 366 I C 1.963 177.995 176.117 -0.142 0.000 1.129 366 I CA 1.267 62.432 61.300 -0.224 0.000 1.402 366 I CB 0.212 37.979 38.000 -0.387 0.000 1.069 366 I HN 0.486 nan 8.210 nan 0.000 0.424 367 R N -0.086 120.354 120.500 -0.100 0.000 2.316 367 R HA -0.058 4.604 4.340 0.537 0.000 0.202 367 R C 1.341 177.644 176.300 0.006 0.000 1.029 367 R CA 0.437 56.512 56.100 -0.042 0.000 1.018 367 R CB -0.036 30.241 30.300 -0.040 0.000 0.888 367 R HN 0.194 nan 8.270 nan 0.000 0.471 368 K N -0.291 120.116 120.400 0.012 0.000 2.374 368 K HA 0.030 4.672 4.320 0.537 0.000 0.196 368 K C -0.107 176.581 176.600 0.148 0.000 1.023 368 K CA -0.139 56.190 56.287 0.071 0.000 1.103 368 K CB -0.113 32.404 32.500 0.028 0.000 0.848 368 K HN 0.065 nan 8.250 nan 0.000 0.528 369 Y N 4.044 124.303 120.300 -0.069 0.000 2.702 369 Y HA -0.041 4.830 4.550 0.534 0.000 0.336 369 Y C -1.902 173.808 175.900 -0.317 0.000 1.235 369 Y CA -1.795 56.190 58.100 -0.191 0.000 1.492 369 Y CB 0.259 38.621 38.460 -0.164 0.000 1.308 369 Y HN 0.041 nan 8.280 nan 0.000 0.589 370 P HA -0.011 nan 4.420 nan 0.000 0.268 370 P C -0.456 176.522 177.300 -0.537 0.000 1.205 370 P CA -0.137 62.296 63.100 -1.110 0.000 0.771 370 P CB 0.489 30.922 31.700 -2.111 0.000 0.858 371 T N -0.894 113.491 114.554 -0.282 0.000 2.802 371 T HA 0.054 4.726 4.350 0.537 0.000 0.305 371 T C 1.358 175.948 174.700 -0.184 0.000 1.053 371 T CA -0.328 61.686 62.100 -0.143 0.000 1.058 371 T CB 0.658 69.489 68.868 -0.062 0.000 0.988 371 T HN 0.430 nan 8.240 nan 0.000 0.539 372 K N 0.695 121.041 120.400 -0.089 0.000 2.103 372 K HA -0.183 4.460 4.320 0.537 0.000 0.207 372 K C 2.335 178.908 176.600 -0.045 0.000 1.048 372 K CA 1.653 57.903 56.287 -0.062 0.000 0.930 372 K CB -0.223 32.270 32.500 -0.011 0.000 0.716 372 K HN 0.725 nan 8.250 nan 0.000 0.444 373 K N 0.527 120.911 120.400 -0.028 0.000 2.032 373 K HA -0.235 4.408 4.320 0.537 0.000 0.209 373 K C 2.157 178.769 176.600 0.020 0.000 1.048 373 K CA 1.973 58.264 56.287 0.007 0.000 0.927 373 K CB -0.025 32.477 32.500 0.005 0.000 0.712 373 K HN 0.278 nan 8.250 nan 0.000 0.441 374 Q N 0.113 119.888 119.800 -0.041 0.000 2.084 374 Q HA -0.193 4.469 4.340 0.537 0.000 0.202 374 Q C 2.274 178.212 176.000 -0.104 0.000 0.978 374 Q CA 1.799 57.585 55.803 -0.030 0.000 0.844 374 Q CB 0.006 28.674 28.738 -0.117 0.000 0.898 374 Q HN 0.443 nan 8.270 nan 0.000 0.426 375 Q N 0.316 119.921 119.800 -0.324 0.000 2.084 375 Q HA -0.140 4.522 4.340 0.537 0.000 0.202 375 Q C 2.155 178.196 176.000 0.068 0.000 0.978 375 Q CA 1.028 56.618 55.803 -0.355 0.000 0.844 375 Q CB -0.121 28.386 28.738 -0.385 0.000 0.898 375 Q HN 0.372 nan 8.270 nan 0.000 0.426 376 L N -0.240 121.028 121.223 0.075 0.000 2.083 376 L HA -0.229 4.434 4.340 0.537 0.000 0.209 376 L C 2.498 179.482 176.870 0.190 0.000 1.083 376 L CA 1.350 56.273 54.840 0.139 0.000 0.752 376 L CB -0.383 41.742 42.059 0.110 0.000 0.899 376 L HN 0.341 nan 8.230 nan 0.000 0.433 377 H N -0.625 118.514 119.070 0.114 0.000 2.387 377 H HA -0.252 4.627 4.556 0.538 0.000 0.299 377 H C 1.974 177.409 175.328 0.178 0.000 1.090 377 H CA 1.785 57.910 56.048 0.128 0.000 1.332 377 H CB -0.149 29.682 29.762 0.115 0.000 1.386 377 H HN 0.274 nan 8.280 nan 0.000 0.516 378 F N 1.118 121.100 119.950 0.054 0.000 2.051 378 F HA -0.156 4.692 4.527 0.535 0.000 0.296 378 F C 2.387 178.236 175.800 0.081 0.000 1.122 378 F CA 1.901 59.956 58.000 0.092 0.000 1.201 378 F CB -0.339 38.850 39.000 0.314 0.000 0.978 378 F HN 0.312 nan 8.300 nan 0.000 0.472 379 I N -2.188 118.632 120.570 0.417 0.000 2.614 379 I HA -0.135 4.357 4.170 0.537 0.000 0.258 379 I C 1.928 178.104 176.117 0.099 0.000 1.189 379 I CA 1.466 62.935 61.300 0.281 0.000 1.462 379 I CB -0.707 37.433 38.000 0.233 0.000 1.092 379 I HN 0.012 nan 8.210 nan 0.000 0.442 380 S N 0.940 116.671 115.700 0.051 0.000 2.428 380 S HA -0.059 4.733 4.470 0.537 0.000 0.230 380 S C 2.105 176.667 174.600 -0.063 0.000 1.014 380 S CA 1.395 59.602 58.200 0.010 0.000 0.957 380 S CB -0.105 63.130 63.200 0.058 0.000 0.784 380 S HN 0.568 nan 8.310 nan 0.000 0.499 381 S N 0.280 115.891 115.700 -0.148 0.000 2.377 381 S HA -0.002 4.790 4.470 0.537 0.000 0.223 381 S C 1.577 176.079 174.600 -0.164 0.000 1.030 381 S CA 0.604 58.691 58.200 -0.188 0.000 0.970 381 S CB -0.401 62.617 63.200 -0.304 0.000 0.830 381 S HN 0.653 nan 8.310 nan 0.000 0.473 382 Y N 2.152 122.278 120.300 -0.289 0.000 2.165 382 Y HA -0.092 4.779 4.550 0.534 0.000 0.286 382 Y C 1.858 177.684 175.900 -0.125 0.000 1.155 382 Y CA 1.370 59.338 58.100 -0.220 0.000 1.164 382 Y CB -0.265 38.102 38.460 -0.156 0.000 0.978 382 Y HN 0.137 nan 8.280 nan 0.000 0.513 383 L N 0.219 121.388 121.223 -0.091 0.000 2.072 383 L HA -0.086 4.577 4.340 0.537 0.000 0.205 383 L C -0.593 176.060 176.870 -0.362 0.000 1.079 383 L CA 0.835 55.471 54.840 -0.339 0.000 0.752 383 L CB -1.424 40.073 42.059 -0.936 0.000 0.906 383 L HN 0.213 nan 8.230 nan 0.000 0.436 384 P HA -0.067 nan 4.420 nan 0.000 0.220 384 P C 1.354 178.631 177.300 -0.038 0.000 1.152 384 P CA 1.382 64.482 63.100 -0.000 0.000 0.812 384 P CB 0.086 31.837 31.700 0.085 0.000 0.792 385 A N -0.590 122.166 122.820 -0.106 0.000 1.933 385 A HA -0.192 4.450 4.320 0.537 0.000 0.218 385 A C 2.069 179.608 177.584 -0.076 0.000 1.175 385 A CA 1.390 53.358 52.037 -0.116 0.000 0.628 385 A CB -1.677 17.209 19.000 -0.190 0.000 0.814 385 A HN 0.122 nan 8.150 nan 0.000 0.444 386 F N 0.185 119.916 119.950 -0.364 0.000 2.219 386 F HA 0.165 5.015 4.527 0.539 0.000 0.294 386 F C 1.111 176.835 175.800 -0.126 0.000 1.086 386 F CA 1.047 58.855 58.000 -0.320 0.000 1.330 386 F CB -0.198 38.478 39.000 -0.538 0.000 1.047 386 F HN 0.502 nan 8.300 nan 0.000 0.495 390 F N 1.986 121.930 119.950 -0.010 0.000 2.234 390 F HA 0.072 4.923 4.527 0.539 0.000 0.299 390 F C 2.146 177.956 175.800 0.016 0.000 1.087 390 F CA 2.514 60.520 58.000 0.010 0.000 1.340 390 F CB -0.269 38.748 39.000 0.028 0.000 1.031 390 F HN 0.102 nan 8.300 nan 0.000 0.500 391 E N 0.443 120.723 120.200 0.134 0.000 2.265 391 E HA -0.211 4.462 4.350 0.537 0.000 0.196 391 E C 1.557 178.115 176.600 -0.070 0.000 0.996 391 E CA 1.483 57.907 56.400 0.041 0.000 0.832 391 E CB -1.087 28.668 29.700 0.092 0.000 0.756 391 E HN 0.539 nan 8.360 nan 0.000 0.491 392 N N -0.388 118.266 118.700 -0.075 0.000 2.494 392 N HA 0.095 5.158 4.740 0.537 0.000 0.182 392 N C 0.546 175.986 175.510 -0.118 0.000 1.076 392 N CA 0.122 53.127 53.050 -0.076 0.000 0.908 392 N CB -0.112 38.349 38.487 -0.044 0.000 0.967 392 N HN 0.435 nan 8.380 nan 0.000 0.449 393 L N 0.849 121.944 121.223 -0.214 0.000 2.472 393 L HA 0.121 4.783 4.340 0.537 0.000 0.260 393 L C 0.823 177.586 176.870 -0.179 0.000 1.209 393 L CA -0.524 54.183 54.840 -0.222 0.000 0.817 393 L CB 0.297 42.142 42.059 -0.357 0.000 1.106 393 L HN 0.025 nan 8.230 nan 0.000 0.479 394 S N -0.913 114.713 115.700 -0.123 0.000 2.572 394 S HA 0.038 4.830 4.470 0.537 0.000 0.279 394 S C 0.966 175.515 174.600 -0.085 0.000 1.341 394 S CA -0.658 57.493 58.200 -0.081 0.000 1.043 394 S CB 1.016 64.186 63.200 -0.050 0.000 0.887 394 S HN 0.647 nan 8.310 nan 0.000 0.516 395 T N 1.725 116.249 114.554 -0.051 0.000 2.977 395 T HA -0.091 4.581 4.350 0.537 0.000 0.271 395 T C 1.397 176.093 174.700 -0.006 0.000 1.105 395 T CA 1.461 63.545 62.100 -0.026 0.000 1.116 395 T CB -0.307 68.559 68.868 -0.002 0.000 0.878 395 T HN 0.744 nan 8.240 nan 0.000 0.509 396 E N 0.753 120.947 120.200 -0.010 0.000 2.158 396 E HA -0.073 4.599 4.350 0.537 0.000 0.191 396 E C 2.205 178.809 176.600 0.007 0.000 0.982 396 E CA 0.642 57.045 56.400 0.005 0.000 0.823 396 E CB 0.023 29.725 29.700 0.003 0.000 0.766 396 E HN 0.575 nan 8.360 nan 0.000 0.468 397 E N 1.464 121.654 120.200 -0.018 0.000 2.076 397 E HA -0.109 4.563 4.350 0.537 0.000 0.190 397 E C 1.818 178.415 176.600 -0.005 0.000 0.979 397 E CA 0.578 56.969 56.400 -0.015 0.000 0.807 397 E CB 0.257 29.929 29.700 -0.047 0.000 0.761 397 E HN 0.029 nan 8.360 nan 0.000 0.454 398 K N 0.244 120.602 120.400 -0.069 0.000 2.063 398 K HA -0.102 4.540 4.320 0.537 0.000 0.208 398 K C 2.315 179.015 176.600 0.167 0.000 1.048 398 K CA 1.478 57.757 56.287 -0.014 0.000 0.928 398 K CB -0.077 32.346 32.500 -0.127 0.000 0.713 398 K HN 0.022 nan 8.250 nan 0.000 0.442 399 S N 1.436 117.197 115.700 0.103 0.000 2.368 399 S HA -0.074 4.718 4.470 0.537 0.000 0.224 399 S C 2.049 176.715 174.600 0.110 0.000 1.029 399 S CA 0.908 59.174 58.200 0.111 0.000 0.988 399 S CB -0.230 63.015 63.200 0.074 0.000 0.838 399 S HN 0.193 nan 8.310 nan 0.000 0.462 400 I N 1.431 122.055 120.570 0.090 0.000 2.151 400 I HA -0.241 4.252 4.170 0.537 0.000 0.243 400 I C 2.112 178.300 176.117 0.119 0.000 1.080 400 I CA 1.404 62.756 61.300 0.087 0.000 1.339 400 I CB -0.421 37.619 38.000 0.067 0.000 1.039 400 I HN 0.249 nan 8.210 nan 0.000 0.409 401 I N 0.459 121.125 120.570 0.160 0.000 2.142 401 I HA -0.316 4.176 4.170 0.537 0.000 0.240 401 I C 2.559 178.797 176.117 0.203 0.000 1.078 401 I CA 1.542 62.969 61.300 0.212 0.000 1.343 401 I CB -0.400 37.805 38.000 0.341 0.000 1.046 401 I HN 0.147 nan 8.210 nan 0.000 0.405 402 K N 0.357 120.892 120.400 0.225 0.000 2.032 402 K HA -0.210 4.432 4.320 0.537 0.000 0.209 402 K C 2.110 178.792 176.600 0.137 0.000 1.048 402 K CA 1.391 57.786 56.287 0.181 0.000 0.927 402 K CB -0.171 32.445 32.500 0.192 0.000 0.712 402 K HN 0.277 nan 8.250 nan 0.000 0.441 403 E N 0.693 120.966 120.200 0.121 0.000 2.106 403 E HA -0.200 4.473 4.350 0.537 0.000 0.192 403 E C 1.979 178.634 176.600 0.092 0.000 0.984 403 E CA 0.952 57.410 56.400 0.096 0.000 0.806 403 E CB 0.036 29.785 29.700 0.080 0.000 0.750 403 E HN 0.378 nan 8.360 nan 0.000 0.458 404 E N 0.475 120.734 120.200 0.098 0.000 2.072 404 E HA -0.166 4.506 4.350 0.537 0.000 0.191 404 E C 2.178 178.838 176.600 0.100 0.000 0.985 404 E CA 0.801 57.258 56.400 0.094 0.000 0.801 404 E CB -0.059 29.700 29.700 0.097 0.000 0.750 404 E HN 0.117 nan 8.360 nan 0.000 0.452 405 M N 0.551 120.216 119.600 0.108 0.000 2.106 405 M HA -0.213 4.590 4.480 0.537 0.000 0.259 405 M C 2.034 178.388 176.300 0.091 0.000 1.068 405 M CA 1.394 56.750 55.300 0.094 0.000 1.100 405 M CB -0.013 32.643 32.600 0.092 0.000 1.351 405 M HN 0.175 nan 8.290 nan 0.000 0.404 406 L N -0.363 120.924 121.223 0.106 0.000 2.012 406 L HA -0.241 4.422 4.340 0.537 0.000 0.210 406 L C 2.473 179.409 176.870 0.111 0.000 1.073 406 L CA 0.962 55.874 54.840 0.119 0.000 0.748 406 L CB -0.883 41.239 42.059 0.104 0.000 0.891 406 L HN 0.398 nan 8.230 nan 0.000 0.431 407 L N 0.230 121.507 121.223 0.091 0.000 2.017 407 L HA -0.232 4.431 4.340 0.537 0.000 0.208 407 L C 2.517 179.445 176.870 0.097 0.000 1.073 407 L CA 1.825 56.711 54.840 0.078 0.000 0.745 407 L CB -0.727 41.368 42.059 0.061 0.000 0.894 407 L HN 0.289 nan 8.230 nan 0.000 0.432 408 E N -0.610 119.661 120.200 0.119 0.000 2.048 408 E HA -0.276 4.396 4.350 0.537 0.000 0.202 408 E C 2.082 178.821 176.600 0.232 0.000 1.021 408 E CA 2.918 59.429 56.400 0.186 0.000 0.825 408 E CB -0.271 29.518 29.700 0.147 0.000 0.756 408 E HN 0.482 nan 8.360 nan 0.000 0.454 409 V N -0.602 119.386 119.914 0.122 0.000 2.548 409 V HA -0.118 4.324 4.120 0.537 0.000 0.249 409 V C 1.837 177.997 176.094 0.111 0.000 1.055 409 V CA 1.857 64.187 62.300 0.049 0.000 1.065 409 V CB -0.606 31.125 31.823 -0.153 0.000 0.681 409 V HN 0.203 nan 8.190 nan 0.000 0.462 410 N N 0.755 119.546 118.700 0.151 0.000 2.331 410 N HA -0.046 5.017 4.740 0.537 0.000 0.180 410 N C 2.016 177.572 175.510 0.077 0.000 1.019 410 N CA 1.366 54.509 53.050 0.155 0.000 0.881 410 N CB -0.134 38.434 38.487 0.135 0.000 0.972 410 N HN 0.564 nan 8.380 nan 0.000 0.435 411 R N -0.363 120.175 120.500 0.064 0.000 2.093 411 R HA 0.055 4.717 4.340 0.537 0.000 0.224 411 R C 1.678 177.934 176.300 -0.074 0.000 1.101 411 R CA 0.758 56.840 56.100 -0.030 0.000 0.979 411 R CB -0.145 30.111 30.300 -0.073 0.000 0.877 411 R HN 0.128 nan 8.270 nan 0.000 0.441 412 F N 0.682 120.638 119.950 0.009 0.000 2.325 412 F HA -0.006 4.838 4.527 0.528 0.000 0.299 412 F C 2.433 178.213 175.800 -0.034 0.000 1.090 412 F CA 0.812 58.830 58.000 0.029 0.000 1.392 412 F CB -0.361 38.669 39.000 0.050 0.000 1.053 412 F HN 0.045 nan 8.300 nan 0.000 0.521 413 A N 0.551 123.419 122.820 0.079 0.000 1.940 413 A HA -0.257 4.385 4.320 0.537 0.000 0.221 413 A C 2.230 179.787 177.584 -0.045 0.000 1.190 413 A CA 1.952 53.974 52.037 -0.025 0.000 0.647 413 A CB -1.225 17.832 19.000 0.095 0.000 0.821 413 A HN 0.434 nan 8.150 nan 0.000 0.457 414 L N -1.313 119.954 121.223 0.072 0.000 2.131 414 L HA -0.196 4.466 4.340 0.537 0.000 0.210 414 L C 3.014 180.040 176.870 0.260 0.000 1.092 414 L CA 0.959 55.935 54.840 0.227 0.000 0.759 414 L CB -0.551 41.577 42.059 0.115 0.000 0.903 414 L HN 0.479 nan 8.230 nan 0.000 0.435 415 A N -1.036 121.861 122.820 0.127 0.000 2.014 415 A HA -0.178 4.465 4.320 0.537 0.000 0.218 415 A C 2.536 180.215 177.584 0.158 0.000 1.163 415 A CA 1.710 53.821 52.037 0.124 0.000 0.652 415 A CB -0.414 18.705 19.000 0.198 0.000 0.808 415 A HN 0.358 nan 8.150 nan 0.000 0.449 416 S N -0.971 114.733 115.700 0.006 0.000 2.355 416 S HA -0.186 4.606 4.470 0.537 0.000 0.222 416 S C 2.049 176.613 174.600 -0.060 0.000 1.031 416 S CA 1.335 59.453 58.200 -0.136 0.000 0.993 416 S CB -0.594 62.404 63.200 -0.336 0.000 0.859 416 S HN 0.707 nan 8.310 nan 0.000 0.453 417 H N -0.570 118.529 119.070 0.047 0.000 2.352 417 H HA -0.063 4.817 4.556 0.540 0.000 0.299 417 H C 1.921 177.031 175.328 -0.364 0.000 1.097 417 H CA 1.614 57.603 56.048 -0.097 0.000 1.311 417 H CB -0.794 28.958 29.762 -0.016 0.000 1.377 417 H HN 0.527 nan 8.280 nan 0.000 0.504 418 F N 0.344 120.126 119.950 -0.280 0.000 2.187 418 F HA -0.098 4.749 4.527 0.532 0.000 0.295 418 F C 2.452 178.088 175.800 -0.274 0.000 1.091 418 F CA 0.438 58.170 58.000 -0.446 0.000 1.308 418 F CB -0.191 38.613 39.000 -0.327 0.000 1.030 418 F HN 0.005 nan 8.300 nan 0.000 0.487 419 L N -0.643 120.545 121.223 -0.059 0.000 1.994 419 L HA -0.181 4.481 4.340 0.537 0.000 0.208 419 L C 1.870 178.665 176.870 -0.124 0.000 1.071 419 L CA 2.079 56.799 54.840 -0.201 0.000 0.745 419 L CB -0.954 40.761 42.059 -0.574 0.000 0.892 419 L HN 0.250 nan 8.230 nan 0.000 0.431 420 W N -0.858 120.469 121.300 0.045 0.000 2.584 420 W HA 0.091 5.082 4.660 0.551 0.000 0.264 420 W C 2.289 178.893 176.519 0.142 0.000 1.264 420 W CA 0.256 57.641 57.345 0.067 0.000 1.306 420 W CB -0.538 28.906 29.460 -0.028 0.000 1.110 420 W HN 0.301 nan 8.180 nan 0.000 0.606 421 G N 0.923 109.748 108.800 0.042 0.000 2.404 421 G HA2 -0.226 4.056 3.960 0.537 0.000 0.215 421 G HA3 -0.226 4.056 3.960 0.537 0.000 0.215 421 G C 1.434 176.434 174.900 0.167 0.000 1.174 421 G CA 0.816 45.835 45.100 -0.135 0.000 0.780 421 G HN 0.146 nan 8.290 nan 0.000 0.537 422 L N -1.153 120.141 121.223 0.118 0.000 2.017 422 L HA -0.049 4.613 4.340 0.537 0.000 0.208 422 L C 2.625 179.515 176.870 0.033 0.000 1.073 422 L CA 1.431 56.371 54.840 0.168 0.000 0.745 422 L CB -0.474 41.721 42.059 0.227 0.000 0.894 422 L HN 0.487 nan 8.230 nan 0.000 0.432 423 W N 0.560 121.695 121.300 -0.275 0.000 2.318 423 W HA -0.313 4.667 4.660 0.534 0.000 0.313 423 W C 2.872 179.262 176.519 -0.215 0.000 1.221 423 W CA 2.006 58.992 57.345 -0.598 0.000 1.266 423 W CB -0.268 29.067 29.460 -0.209 0.000 1.150 423 W HN -0.010 nan 8.180 nan 0.000 0.496 424 S N -0.009 115.836 115.700 0.241 0.000 2.423 424 S HA -0.167 4.625 4.470 0.537 0.000 0.231 424 S C 1.736 176.332 174.600 -0.007 0.000 1.014 424 S CA 1.612 59.893 58.200 0.135 0.000 0.965 424 S CB -0.470 63.135 63.200 0.675 0.000 0.785 424 S HN 0.365 nan 8.310 nan 0.000 0.495 425 I N 0.508 121.100 120.570 0.037 0.000 2.286 425 I HA -0.085 4.407 4.170 0.537 0.000 0.245 425 I C 2.204 178.293 176.117 -0.048 0.000 1.104 425 I CA 0.666 62.014 61.300 0.079 0.000 1.397 425 I CB -0.434 37.640 38.000 0.123 0.000 1.072 425 I HN 0.137 nan 8.210 nan 0.000 0.417 426 V N 0.722 120.514 119.914 -0.203 0.000 2.287 426 V HA -0.296 4.146 4.120 0.537 0.000 0.248 426 V C 2.569 178.426 176.094 -0.394 0.000 1.053 426 V CA 1.692 63.828 62.300 -0.274 0.000 1.027 426 V CB -0.756 30.874 31.823 -0.322 0.000 0.646 426 V HN 0.454 nan 8.190 nan 0.000 0.447 427 Q N 0.038 119.413 119.800 -0.708 0.000 2.124 427 Q HA -0.115 4.548 4.340 0.537 0.000 0.202 427 Q C 2.418 177.970 176.000 -0.746 0.000 0.977 427 Q CA 1.855 57.065 55.803 -0.989 0.000 0.850 427 Q CB -0.941 26.695 28.738 -1.835 0.000 0.901 427 Q HN 0.662 nan 8.270 nan 0.000 0.429 428 A N 0.821 123.424 122.820 -0.362 0.000 2.024 428 A HA -0.225 4.417 4.320 0.537 0.000 0.220 428 A C 2.135 179.834 177.584 0.192 0.000 1.164 428 A CA 1.971 54.043 52.037 0.057 0.000 0.643 428 A CB -0.233 18.906 19.000 0.232 0.000 0.806 428 A HN 0.235 nan 8.150 nan 0.000 0.451 429 K N 0.320 120.789 120.400 0.116 0.000 2.063 429 K HA 0.104 4.746 4.320 0.537 0.000 0.204 429 K C 1.668 178.268 176.600 0.000 0.000 1.039 429 K CA 1.452 57.801 56.287 0.103 0.000 0.957 429 K CB -0.375 32.071 32.500 -0.090 0.000 0.764 429 K HN 0.551 nan 8.250 nan 0.000 0.447 430 I N -2.070 118.442 120.570 -0.097 0.000 3.427 430 I HA 0.192 4.685 4.170 0.537 0.000 0.288 430 I C 0.702 176.765 176.117 -0.089 0.000 1.249 430 I CA -0.277 60.970 61.300 -0.088 0.000 1.421 430 I CB 0.361 38.297 38.000 -0.107 0.000 1.086 430 I HN -0.035 nan 8.210 nan 0.000 0.448 431 S N 0.950 116.558 115.700 -0.153 0.000 2.617 431 S HA 0.428 5.221 4.470 0.537 0.000 0.283 431 S C 0.849 175.469 174.600 0.033 0.000 1.189 431 S CA -0.040 58.099 58.200 -0.103 0.000 1.036 431 S CB 1.200 64.239 63.200 -0.269 0.000 1.014 431 S HN 0.472 nan 8.310 nan 0.000 0.522 432 S N 3.257 119.007 115.700 0.084 0.000 2.629 432 S HA 0.376 5.168 4.470 0.537 0.000 0.236 432 S C 0.275 174.962 174.600 0.144 0.000 1.010 432 S CA -0.500 57.768 58.200 0.113 0.000 0.981 432 S CB -0.506 62.739 63.200 0.074 0.000 0.919 432 S HN 0.650 nan 8.310 nan 0.000 0.514 433 I N 2.350 123.039 120.570 0.198 0.000 2.696 433 I HA 0.123 4.615 4.170 0.537 0.000 0.284 433 I C 0.838 177.072 176.117 0.195 0.000 1.129 433 I CA -0.036 61.371 61.300 0.178 0.000 1.410 433 I CB 0.603 38.722 38.000 0.198 0.000 1.399 433 I HN 0.293 nan 8.210 nan 0.000 0.579 434 E N 6.145 126.382 120.200 0.062 0.000 1.865 434 E HA 0.212 4.884 4.350 0.537 0.000 0.269 434 E C -1.442 175.166 176.600 0.013 0.000 1.177 434 E CA -0.111 56.293 56.400 0.007 0.000 0.932 434 E CB 0.293 29.882 29.700 -0.185 0.000 1.066 434 E HN 0.383 nan 8.360 nan 0.000 0.405 435 F N 1.381 121.281 119.950 -0.083 0.000 2.628 435 F HA 0.411 5.262 4.527 0.539 0.000 0.309 435 F C -0.059 175.644 175.800 -0.162 0.000 1.108 435 F CA -0.737 57.169 58.000 -0.157 0.000 0.971 435 F CB 1.623 40.250 39.000 -0.623 0.000 1.279 435 F HN 0.231 nan 8.300 nan 0.000 0.441 436 G N 4.224 112.583 108.800 -0.735 0.000 2.821 436 G HA2 0.092 4.374 3.960 0.537 0.000 0.289 436 G HA3 0.092 4.374 3.960 0.537 0.000 0.289 436 G C -0.081 174.640 174.900 -0.297 0.000 0.771 436 G CA 0.025 44.813 45.100 -0.521 0.000 1.908 436 G HN 0.740 nan 8.290 nan 0.000 0.539 437 Y N 1.583 121.960 120.300 0.130 0.000 2.293 437 Y HA -0.098 4.774 4.550 0.537 0.000 0.291 437 Y C 2.684 178.716 175.900 0.221 0.000 1.137 437 Y CA 1.005 59.272 58.100 0.279 0.000 1.202 437 Y CB -0.008 38.575 38.460 0.206 0.000 0.990 437 Y HN 0.363 nan 8.280 nan 0.000 0.537 438 M N -0.306 119.467 119.600 0.287 0.000 2.123 438 M HA -0.154 4.649 4.480 0.537 0.000 0.263 438 M C 1.507 177.936 176.300 0.215 0.000 1.069 438 M CA 1.347 56.773 55.300 0.210 0.000 1.133 438 M CB -1.107 31.547 32.600 0.091 0.000 1.356 438 M HN 0.162 nan 8.290 nan 0.000 0.415 439 D N -0.506 120.014 120.400 0.201 0.000 2.133 439 D HA -0.228 4.735 4.640 0.537 0.000 0.195 439 D C 1.895 178.407 176.300 0.354 0.000 0.997 439 D CA 1.314 55.467 54.000 0.254 0.000 0.840 439 D CB -0.577 40.338 40.800 0.192 0.000 0.947 439 D HN 0.408 nan 8.370 nan 0.000 0.452 440 Y N 1.112 121.476 120.300 0.107 0.000 2.293 440 Y HA -0.110 4.760 4.550 0.534 0.000 0.291 440 Y C 2.230 178.141 175.900 0.018 0.000 1.137 440 Y CA 1.339 59.292 58.100 -0.246 0.000 1.202 440 Y CB -0.263 37.990 38.460 -0.345 0.000 0.990 440 Y HN -0.041 nan 8.280 nan 0.000 0.537 441 A N -0.114 122.834 122.820 0.214 0.000 1.877 441 A HA -0.272 4.371 4.320 0.537 0.000 0.216 441 A C 2.121 179.864 177.584 0.265 0.000 1.186 441 A CA 1.958 54.139 52.037 0.239 0.000 0.620 441 A CB -0.878 18.316 19.000 0.324 0.000 0.822 441 A HN 0.512 nan 8.150 nan 0.000 0.443 442 Q N -0.226 119.728 119.800 0.256 0.000 2.084 442 Q HA -0.042 4.620 4.340 0.537 0.000 0.202 442 Q C 2.090 178.214 176.000 0.206 0.000 0.978 442 Q CA 2.181 58.155 55.803 0.286 0.000 0.844 442 Q CB -0.673 28.206 28.738 0.236 0.000 0.898 442 Q HN 0.568 nan 8.270 nan 0.000 0.426 443 A N 0.330 123.216 122.820 0.111 0.000 1.908 443 A HA -0.201 4.442 4.320 0.537 0.000 0.218 443 A C 1.992 179.568 177.584 -0.013 0.000 1.181 443 A CA 1.594 53.686 52.037 0.092 0.000 0.627 443 A CB -0.438 18.659 19.000 0.162 0.000 0.818 443 A HN 0.236 nan 8.150 nan 0.000 0.445 444 R N -1.486 118.883 120.500 -0.218 0.000 2.115 444 R HA 0.019 4.681 4.340 0.537 0.000 0.226 444 R C 1.697 177.812 176.300 -0.309 0.000 1.100 444 R CA 0.973 56.907 56.100 -0.277 0.000 0.980 444 R CB -1.002 29.032 30.300 -0.442 0.000 0.875 444 R HN 0.591 nan 8.270 nan 0.000 0.445 445 F N 1.533 121.432 119.950 -0.085 0.000 2.234 445 F HA -0.066 4.783 4.527 0.537 0.000 0.296 445 F C 1.910 177.724 175.800 0.022 0.000 1.089 445 F CA 0.954 58.887 58.000 -0.111 0.000 1.343 445 F CB -0.324 38.644 39.000 -0.053 0.000 1.040 445 F HN -0.042 nan 8.300 nan 0.000 0.498 446 D N 0.260 120.809 120.400 0.248 0.000 2.116 446 D HA -0.216 4.746 4.640 0.537 0.000 0.193 446 D C 2.336 178.684 176.300 0.080 0.000 0.998 446 D CA 1.686 55.808 54.000 0.203 0.000 0.836 446 D CB -0.654 40.233 40.800 0.145 0.000 0.951 446 D HN 0.232 nan 8.370 nan 0.000 0.449 447 A N -0.401 122.350 122.820 -0.116 0.000 2.015 447 A HA -0.171 4.471 4.320 0.537 0.000 0.219 447 A C 2.134 179.423 177.584 -0.492 0.000 1.163 447 A CA 1.098 52.920 52.037 -0.359 0.000 0.646 447 A CB -0.861 17.792 19.000 -0.579 0.000 0.806 447 A HN 0.383 nan 8.150 nan 0.000 0.448 448 Y N -0.630 119.330 120.300 -0.566 0.000 2.163 448 Y HA -0.158 4.714 4.550 0.537 0.000 0.288 448 Y C 1.794 177.518 175.900 -0.293 0.000 1.136 448 Y CA 1.872 59.718 58.100 -0.423 0.000 1.147 448 Y CB -0.342 37.852 38.460 -0.442 0.000 0.987 448 Y HN 0.250 nan 8.280 nan 0.000 0.509 449 F N -0.595 119.345 119.950 -0.016 0.000 2.163 449 F HA -0.129 4.723 4.527 0.542 0.000 0.297 449 F C 2.818 178.547 175.800 -0.119 0.000 1.094 449 F CA 1.738 59.680 58.000 -0.096 0.000 1.290 449 F CB -1.236 37.756 39.000 -0.013 0.000 1.017 449 F HN 0.234 nan 8.300 nan 0.000 0.483 450 H N 0.672 119.755 119.070 0.021 0.000 2.289 450 H HA -0.257 4.621 4.556 0.536 0.000 0.296 450 H C 2.215 177.464 175.328 -0.131 0.000 1.091 450 H CA 2.356 58.370 56.048 -0.056 0.000 1.274 450 H CB -0.341 29.375 29.762 -0.078 0.000 1.364 450 H HN 0.306 nan 8.280 nan 0.000 0.490 451 Q N 0.998 120.756 119.800 -0.070 0.000 2.124 451 Q HA -0.119 4.543 4.340 0.537 0.000 0.202 451 Q C 2.528 178.387 176.000 -0.236 0.000 0.977 451 Q CA 1.912 57.617 55.803 -0.163 0.000 0.850 451 Q CB -0.152 28.504 28.738 -0.135 0.000 0.901 451 Q HN 0.380 nan 8.270 nan 0.000 0.429 452 K N -0.285 119.938 120.400 -0.295 0.000 2.097 452 K HA -0.139 4.503 4.320 0.537 0.000 0.206 452 K C 2.190 178.682 176.600 -0.179 0.000 1.049 452 K CA 1.190 57.304 56.287 -0.289 0.000 0.933 452 K CB -0.061 32.196 32.500 -0.405 0.000 0.717 452 K HN 0.130 nan 8.250 nan 0.000 0.442 453 R N 0.428 120.825 120.500 -0.172 0.000 2.189 453 R HA -0.065 4.597 4.340 0.537 0.000 0.218 453 R C 2.059 178.238 176.300 -0.202 0.000 1.074 453 R CA 1.156 57.160 56.100 -0.161 0.000 0.991 453 R CB 0.139 30.340 30.300 -0.165 0.000 0.883 453 R HN 0.066 nan 8.270 nan 0.000 0.457 454 K N -0.197 120.044 120.400 -0.265 0.000 2.076 454 K HA 0.021 4.664 4.320 0.537 0.000 0.204 454 K C 0.566 177.084 176.600 -0.137 0.000 1.051 454 K CA 0.476 56.629 56.287 -0.223 0.000 0.949 454 K CB 0.144 32.494 32.500 -0.251 0.000 0.726 454 K HN 0.034 nan 8.250 nan 0.000 0.443 455 L N 0.000 121.144 121.223 -0.131 0.000 2.949 455 L HA 0.000 4.662 4.340 0.537 0.000 0.249 455 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 455 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502