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 2i7q_1_A DATA FIRST_RESID 81 DATA SEQUENCE EQPEPRTRRR AYLWCKEFLP GAWRGLREDE FHISVIXXXX XXMLFQCSLP DATA SEQUENCE DTTATLGDEP RKVLLRLYXX XXXXXXXXXX XXXXXXXXXX XXXXEAMVLE 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 SYLPAFQNDF ENLSTEEKSI IKEEMLLEVN RFALASHFLW GLWSIVQAKI DATA SEQUENCE SSIEFGYMDY AQARFDAYFH QKRKLG 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 0.000 176.652 176.600 0.086 0.000 1.382 81 E CA 0.000 56.436 56.400 0.059 0.000 0.976 81 E CB 0.000 29.733 29.700 0.056 0.000 0.812 82 Q N 3.547 123.394 119.800 0.078 0.000 2.259 82 Q HA 0.529 4.868 4.340 -0.002 0.000 0.249 82 Q C -2.374 173.703 176.000 0.129 0.000 0.914 82 Q CA -1.239 54.617 55.803 0.090 0.000 0.904 82 Q CB 0.204 28.972 28.738 0.050 0.000 1.213 82 Q HN 0.428 nan 8.270 nan 0.000 0.428 83 P HA 0.234 nan 4.420 nan 0.000 0.277 83 P C -0.541 176.815 177.300 0.094 0.000 1.271 83 P CA -0.440 62.772 63.100 0.187 0.000 0.795 83 P CB 0.588 32.359 31.700 0.119 0.000 1.101 84 E N 0.709 120.960 120.200 0.085 0.000 2.413 84 E HA 0.020 4.369 4.350 -0.002 0.000 0.263 84 E C -1.500 175.107 176.600 0.011 0.000 1.015 84 E CA -0.708 55.719 56.400 0.045 0.000 0.916 84 E CB -0.706 29.023 29.700 0.048 0.000 0.947 84 E HN 0.478 nan 8.360 nan 0.000 0.440 85 P HA -0.246 nan 4.420 nan 0.000 0.218 85 P C 1.509 178.784 177.300 -0.041 0.000 1.148 85 P CA 1.427 64.516 63.100 -0.018 0.000 0.822 85 P CB -0.030 31.659 31.700 -0.020 0.000 0.784 86 R N -0.198 120.279 120.500 -0.038 0.000 2.083 86 R HA -0.133 4.206 4.340 -0.002 0.000 0.237 86 R C 2.018 178.258 176.300 -0.100 0.000 1.137 86 R CA 2.372 58.435 56.100 -0.060 0.000 0.951 86 R CB -2.424 27.855 30.300 -0.035 0.000 0.851 86 R HN 0.253 nan 8.270 nan 0.000 0.434 87 T N -1.258 113.245 114.554 -0.086 0.000 2.978 87 T HA -0.028 4.321 4.350 -0.002 0.000 0.262 87 T C 2.101 176.702 174.700 -0.165 0.000 1.063 87 T CA 0.633 62.651 62.100 -0.138 0.000 1.140 87 T CB -0.155 68.638 68.868 -0.124 0.000 0.886 87 T HN 0.347 nan 8.240 nan 0.000 0.470 88 R N 1.139 121.587 120.500 -0.087 0.000 2.096 88 R HA -0.175 4.164 4.340 -0.002 0.000 0.240 88 R C 2.754 179.021 176.300 -0.055 0.000 1.139 88 R CA 1.937 58.047 56.100 0.016 0.000 0.952 88 R CB -0.354 29.978 30.300 0.055 0.000 0.854 88 R HN 0.491 nan 8.270 nan 0.000 0.436 89 R N 0.260 120.688 120.500 -0.120 0.000 2.073 89 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 89 R C 2.418 178.542 176.300 -0.293 0.000 1.134 89 R CA 1.884 57.891 56.100 -0.156 0.000 0.952 89 R CB -0.161 30.056 30.300 -0.139 0.000 0.850 89 R HN 0.237 nan 8.270 nan 0.000 0.433 90 R N -0.026 120.213 120.500 -0.436 0.000 2.080 90 R HA -0.121 4.217 4.340 -0.002 0.000 0.236 90 R C 2.436 178.095 176.300 -1.069 0.000 1.137 90 R CA 1.665 57.224 56.100 -0.901 0.000 0.943 90 R CB -0.541 29.175 30.300 -0.973 0.000 0.846 90 R HN 0.344 nan 8.270 nan 0.000 0.431 91 A N 0.550 123.071 122.820 -0.499 0.000 1.908 91 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 91 A C 2.037 179.404 177.584 -0.361 0.000 1.181 91 A CA 1.579 53.566 52.037 -0.083 0.000 0.627 91 A CB -0.864 18.228 19.000 0.153 0.000 0.818 91 A HN 0.523 nan 8.150 nan 0.000 0.445 92 Y N -0.006 119.754 120.300 -0.900 0.000 2.128 92 Y HA -0.186 4.362 4.550 -0.003 0.000 0.284 92 Y C 1.979 177.526 175.900 -0.589 0.000 1.154 92 Y CA 1.952 59.304 58.100 -1.246 0.000 1.149 92 Y CB -0.465 37.417 38.460 -0.964 0.000 0.976 92 Y HN 0.235 nan 8.280 nan 0.000 0.505 93 L N -0.701 120.112 121.223 -0.682 0.000 2.072 93 L HA -0.137 4.201 4.340 -0.002 0.000 0.205 93 L C 2.058 178.688 176.870 -0.400 0.000 1.079 93 L CA 1.601 56.064 54.840 -0.629 0.000 0.752 93 L CB -1.055 40.699 42.059 -0.508 0.000 0.906 93 L HN 0.353 nan 8.230 nan 0.000 0.436 94 W N -0.711 120.374 121.300 -0.359 0.000 2.335 94 W HA -0.194 4.465 4.660 -0.001 0.000 0.311 94 W C 2.813 179.222 176.519 -0.182 0.000 1.213 94 W CA 1.245 58.378 57.345 -0.354 0.000 1.274 94 W CB -1.655 27.353 29.460 -0.754 0.000 1.148 94 W HN 0.256 nan 8.180 nan 0.000 0.498 95 C N -0.316 118.965 119.300 -0.031 0.000 2.440 95 C HA -0.142 4.317 4.460 -0.002 0.000 0.278 95 C C 2.700 177.647 174.990 -0.071 0.000 1.295 95 C CA 1.046 59.989 59.018 -0.125 0.000 1.738 95 C CB -1.127 26.568 27.740 -0.075 0.000 1.987 95 C HN 0.318 nan 8.230 nan 0.000 0.492 96 K N 0.842 121.150 120.400 -0.153 0.000 2.097 96 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 96 K C 1.801 178.364 176.600 -0.062 0.000 1.050 96 K CA 1.330 57.537 56.287 -0.134 0.000 0.938 96 K CB -0.061 32.143 32.500 -0.492 0.000 0.718 96 K HN 0.576 nan 8.250 nan 0.000 0.442 97 E N -1.119 119.049 120.200 -0.053 0.000 2.276 97 E HA -0.034 4.315 4.350 -0.002 0.000 0.193 97 E C 1.498 178.023 176.600 -0.125 0.000 0.983 97 E CA 0.439 56.791 56.400 -0.080 0.000 0.861 97 E CB 0.177 29.811 29.700 -0.110 0.000 0.817 97 E HN 0.272 nan 8.360 nan 0.000 0.485 98 F N 0.688 120.614 119.950 -0.039 0.000 2.619 98 F HA 0.168 4.694 4.527 -0.002 0.000 0.293 98 F C 0.935 176.714 175.800 -0.035 0.000 1.119 98 F CA 0.156 58.154 58.000 -0.002 0.000 1.445 98 F CB 0.549 39.577 39.000 0.047 0.000 1.119 98 F HN -0.186 nan 8.300 nan 0.000 0.573 99 L N 1.895 123.136 121.223 0.029 0.000 2.317 99 L HA 0.408 4.746 4.340 -0.002 0.000 0.281 99 L C -2.220 174.683 176.870 0.053 0.000 1.024 99 L CA -2.214 52.562 54.840 -0.108 0.000 0.810 99 L CB 1.161 42.823 42.059 -0.661 0.000 1.240 99 L HN -0.282 nan 8.230 nan 0.000 0.427 100 P HA 0.257 nan 4.420 nan 0.000 0.279 100 P C 0.456 177.893 177.300 0.230 0.000 1.282 100 P CA 0.290 63.476 63.100 0.143 0.000 0.788 100 P CB 0.939 32.707 31.700 0.113 0.000 1.139 101 G N 0.365 109.256 108.800 0.151 0.000 2.591 101 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.298 101 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.298 101 G C 1.223 176.188 174.900 0.108 0.000 1.195 101 G CA 1.256 46.429 45.100 0.121 0.000 0.989 101 G HN 0.659 nan 8.290 nan 0.000 0.551 102 A N -1.025 121.822 122.820 0.045 0.000 2.024 102 A HA 0.073 4.391 4.320 -0.002 0.000 0.220 102 A C 2.115 179.678 177.584 -0.034 0.000 1.164 102 A CA 2.191 54.197 52.037 -0.052 0.000 0.643 102 A CB -0.611 18.280 19.000 -0.181 0.000 0.806 102 A HN 0.813 nan 8.150 nan 0.000 0.451 103 W N -0.187 121.137 121.300 0.040 0.000 2.402 103 W HA -0.069 4.590 4.660 -0.001 0.000 0.286 103 W C 2.404 178.934 176.519 0.019 0.000 1.221 103 W CA 0.917 58.292 57.345 0.051 0.000 1.257 103 W CB -0.039 29.447 29.460 0.042 0.000 1.120 103 W HN 0.170 nan 8.180 nan 0.000 0.551 104 R N -0.577 120.058 120.500 0.225 0.000 2.115 104 R HA -0.002 4.337 4.340 -0.002 0.000 0.230 104 R C 1.987 178.332 176.300 0.075 0.000 1.111 104 R CA 1.423 57.591 56.100 0.113 0.000 0.976 104 R CB -1.259 29.088 30.300 0.078 0.000 0.870 104 R HN 0.255 nan 8.270 nan 0.000 0.445 105 G N 0.561 109.409 108.800 0.080 0.000 3.371 105 G HA2 0.135 4.094 3.960 -0.002 0.000 0.248 105 G HA3 0.135 4.094 3.960 -0.002 0.000 0.248 105 G C 0.011 174.962 174.900 0.086 0.000 1.161 105 G CA -0.393 44.745 45.100 0.063 0.000 0.796 105 G HN 0.031 nan 8.290 nan 0.000 0.539 106 L N 1.354 122.658 121.223 0.134 0.000 2.349 106 L HA 0.440 4.779 4.340 -0.002 0.000 0.275 106 L C 0.520 177.562 176.870 0.287 0.000 1.115 106 L CA -0.536 54.419 54.840 0.192 0.000 0.820 106 L CB 0.667 42.892 42.059 0.276 0.000 1.135 106 L HN 0.062 nan 8.230 nan 0.000 0.445 107 R N 3.142 123.752 120.500 0.184 0.000 2.459 107 R HA 0.126 4.465 4.340 -0.002 0.000 0.281 107 R C 0.926 177.183 176.300 -0.072 0.000 1.050 107 R CA -0.658 55.502 56.100 0.101 0.000 1.055 107 R CB 0.850 31.163 30.300 0.021 0.000 1.045 107 R HN 0.645 nan 8.270 nan 0.000 0.495 108 E N 2.503 122.406 120.200 -0.495 0.000 2.097 108 E HA -0.249 4.099 4.350 -0.002 0.000 0.196 108 E C 0.739 177.122 176.600 -0.361 0.000 1.000 108 E CA 2.420 58.233 56.400 -0.979 0.000 0.804 108 E CB 0.052 29.206 29.700 -0.910 0.000 0.740 108 E HN 0.726 nan 8.360 nan 0.000 0.454 109 D N -0.410 119.868 120.400 -0.205 0.000 2.263 109 D HA -0.152 4.486 4.640 -0.002 0.000 0.208 109 D C 1.381 177.632 176.300 -0.082 0.000 0.971 109 D CA 1.041 54.968 54.000 -0.122 0.000 0.867 109 D CB -0.300 40.446 40.800 -0.090 0.000 0.929 109 D HN 0.326 nan 8.370 nan 0.000 0.492 110 E N -0.750 119.436 120.200 -0.023 0.000 2.435 110 E HA 0.012 4.360 4.350 -0.002 0.000 0.195 110 E C -0.113 176.570 176.600 0.138 0.000 1.029 110 E CA -0.287 56.143 56.400 0.050 0.000 0.865 110 E CB -0.006 29.740 29.700 0.076 0.000 0.833 110 E HN 0.310 nan 8.360 nan 0.000 0.510 111 F N 2.201 122.131 119.950 -0.033 0.000 2.467 111 F HA 0.119 4.644 4.527 -0.003 0.000 0.362 111 F C -0.215 175.581 175.800 -0.006 0.000 1.090 111 F CA -0.423 57.632 58.000 0.091 0.000 1.202 111 F CB 0.316 39.393 39.000 0.127 0.000 1.113 111 F HN -0.108 nan 8.300 nan 0.000 0.541 112 H N 6.773 125.505 119.070 -0.563 0.000 2.476 112 H HA 0.564 5.119 4.556 -0.002 0.000 0.328 112 H C -0.602 174.291 175.328 -0.724 0.000 1.073 112 H CA -0.614 55.144 56.048 -0.484 0.000 1.229 112 H CB 1.499 31.108 29.762 -0.255 0.000 1.432 112 H HN 0.712 nan 8.280 nan 0.000 0.477 113 I N 2.308 122.668 120.570 -0.350 0.000 2.619 113 I HA 0.509 4.677 4.170 -0.002 0.000 0.292 113 I C -1.023 175.117 176.117 0.038 0.000 1.100 113 I CA -0.381 60.826 61.300 -0.156 0.000 1.043 113 I CB 1.215 39.181 38.000 -0.058 0.000 1.239 113 I HN 0.726 nan 8.210 nan 0.000 0.420 114 S N 5.889 121.662 115.700 0.122 0.000 2.549 114 S HA 0.599 5.067 4.470 -0.002 0.000 0.280 114 S C -0.906 173.835 174.600 0.236 0.000 1.109 114 S CA -0.761 57.532 58.200 0.154 0.000 0.905 114 S CB 1.834 65.081 63.200 0.078 0.000 1.081 114 S HN 0.420 nan 8.310 nan 0.000 0.477 115 V N 3.738 123.773 119.914 0.202 0.000 2.479 115 V HA 0.206 4.324 4.120 -0.002 0.000 0.281 115 V C 0.446 176.516 176.094 -0.039 0.000 1.031 115 V CA 0.059 62.372 62.300 0.022 0.000 1.038 115 V CB -0.470 31.357 31.823 0.006 0.000 0.981 115 V HN 0.785 nan 8.190 nan 0.000 0.478 124 L N 2.907 123.882 121.223 -0.414 0.000 2.346 124 L HA 0.849 5.188 4.340 -0.002 0.000 0.276 124 L C -1.438 175.082 176.870 -0.582 0.000 1.006 124 L CA -0.461 54.203 54.840 -0.294 0.000 0.817 124 L CB 1.918 43.901 42.059 -0.126 0.000 1.272 124 L HN 0.686 nan 8.230 nan 0.000 0.421 125 F N 0.341 120.353 119.950 0.103 0.000 2.565 125 F HA 0.392 4.918 4.527 -0.002 0.000 0.313 125 F C 0.015 175.897 175.800 0.135 0.000 1.091 125 F CA -0.662 57.408 58.000 0.117 0.000 0.915 125 F CB 1.956 41.036 39.000 0.134 0.000 1.208 125 F HN 0.382 nan 8.300 nan 0.000 0.453 126 Q N 2.216 122.176 119.800 0.268 0.000 2.279 126 Q HA 0.519 4.857 4.340 -0.002 0.000 0.256 126 Q C -1.477 174.586 176.000 0.104 0.000 0.937 126 Q CA -0.331 55.551 55.803 0.132 0.000 0.933 126 Q CB 1.014 29.723 28.738 -0.048 0.000 1.189 126 Q HN 0.823 nan 8.270 nan 0.000 0.417 127 C N 3.065 122.434 119.300 0.114 0.000 2.417 127 C HA 0.826 5.284 4.460 -0.002 0.000 0.324 127 C C -0.413 174.697 174.990 0.200 0.000 1.240 127 C CA -0.565 58.519 59.018 0.109 0.000 1.632 127 C CB 0.787 28.705 27.740 0.296 0.000 2.241 127 C HN 0.914 nan 8.230 nan 0.000 0.499 128 S N 2.548 118.326 115.700 0.130 0.000 2.570 128 S HA 0.735 5.204 4.470 -0.002 0.000 0.270 128 S C -1.159 173.384 174.600 -0.095 0.000 1.149 128 S CA -0.778 57.495 58.200 0.122 0.000 0.837 128 S CB 0.459 63.607 63.200 -0.086 0.000 1.124 128 S HN 0.594 nan 8.310 nan 0.000 0.465 129 L N 1.455 122.474 121.223 -0.339 0.000 2.436 129 L HA 0.430 4.769 4.340 -0.002 0.000 0.265 129 L C -2.195 174.479 176.870 -0.328 0.000 1.168 129 L CA -2.081 52.478 54.840 -0.468 0.000 0.815 129 L CB 0.167 41.865 42.059 -0.602 0.000 1.109 129 L HN 0.480 nan 8.230 nan 0.000 0.462 130 P HA -0.005 nan 4.420 nan 0.000 0.266 130 P C -0.244 176.925 177.300 -0.218 0.000 1.195 130 P CA -0.125 62.830 63.100 -0.242 0.000 0.768 130 P CB 0.474 32.147 31.700 -0.045 0.000 0.838 131 D N 0.677 120.948 120.400 -0.215 0.000 2.221 131 D HA -0.110 4.529 4.640 -0.002 0.000 0.204 131 D C 1.399 177.639 176.300 -0.099 0.000 0.982 131 D CA 1.661 55.573 54.000 -0.145 0.000 0.857 131 D CB -0.437 40.290 40.800 -0.122 0.000 0.934 131 D HN 0.461 nan 8.370 nan 0.000 0.475 132 T N -2.757 111.747 114.554 -0.084 0.000 3.144 132 T HA 0.083 4.432 4.350 -0.002 0.000 0.249 132 T C 0.737 175.400 174.700 -0.061 0.000 1.089 132 T CA -0.187 61.878 62.100 -0.058 0.000 0.989 132 T CB 0.047 68.892 68.868 -0.038 0.000 0.992 132 T HN -0.216 nan 8.240 nan 0.000 0.540 133 T N 3.163 117.664 114.554 -0.087 0.000 2.743 133 T HA 0.674 5.023 4.350 -0.002 0.000 0.292 133 T C 0.389 175.029 174.700 -0.099 0.000 0.972 133 T CA -0.592 61.451 62.100 -0.094 0.000 0.967 133 T CB 0.933 69.721 68.868 -0.133 0.000 0.926 133 T HN 0.518 nan 8.240 nan 0.000 0.459 134 A N 3.632 126.410 122.820 -0.070 0.000 2.425 134 A HA 0.526 4.844 4.320 -0.002 0.000 0.242 134 A C 1.012 178.557 177.584 -0.065 0.000 1.077 134 A CA -0.648 51.355 52.037 -0.057 0.000 0.781 134 A CB -0.056 18.923 19.000 -0.034 0.000 1.020 134 A HN 0.820 nan 8.150 nan 0.000 0.494 135 T N 0.584 115.109 114.554 -0.048 0.000 2.884 135 T HA 0.426 4.775 4.350 -0.002 0.000 0.298 135 T C 0.844 175.540 174.700 -0.006 0.000 0.998 135 T CA -0.443 61.639 62.100 -0.031 0.000 1.124 135 T CB 0.554 69.420 68.868 -0.003 0.000 0.931 135 T HN 0.407 nan 8.240 nan 0.000 0.531 136 L N 2.072 123.299 121.223 0.007 0.000 2.307 136 L HA 0.347 4.686 4.340 -0.002 0.000 0.211 136 L C 1.754 178.643 176.870 0.030 0.000 1.099 136 L CA 0.813 55.664 54.840 0.017 0.000 0.816 136 L CB -0.386 41.687 42.059 0.023 0.000 0.952 136 L HN 1.009 nan 8.230 nan 0.000 0.455 137 G N -0.404 108.423 108.800 0.045 0.000 3.433 137 G HA2 0.082 4.040 3.960 -0.002 0.000 0.173 137 G HA3 0.082 4.040 3.960 -0.002 0.000 0.173 137 G C -0.983 173.954 174.900 0.062 0.000 1.196 137 G CA 0.391 45.522 45.100 0.051 0.000 1.062 137 G HN 0.236 nan 8.290 nan 0.000 0.699 138 D N 0.686 121.133 120.400 0.078 0.000 2.463 138 D HA 0.164 4.802 4.640 -0.002 0.000 0.224 138 D C 0.551 176.922 176.300 0.118 0.000 1.174 138 D CA -0.290 53.764 54.000 0.091 0.000 0.829 138 D CB 0.224 41.078 40.800 0.088 0.000 0.993 138 D HN 0.433 nan 8.370 nan 0.000 0.497 139 E N 1.541 121.817 120.200 0.127 0.000 2.404 139 E HA 0.114 4.463 4.350 -0.002 0.000 0.261 139 E C -2.123 174.577 176.600 0.166 0.000 1.074 139 E CA -1.663 54.831 56.400 0.158 0.000 0.917 139 E CB 0.090 29.950 29.700 0.267 0.000 0.965 139 E HN 0.049 nan 8.360 nan 0.000 0.433 140 P HA 0.120 nan 4.420 nan 0.000 0.271 140 P C 0.029 177.532 177.300 0.338 0.000 1.216 140 P CA -0.208 62.986 63.100 0.156 0.000 0.776 140 P CB 0.761 32.431 31.700 -0.050 0.000 0.881 141 R N 1.692 122.318 120.500 0.210 0.000 2.161 141 R HA 0.041 4.380 4.340 -0.002 0.000 0.213 141 R C 0.907 177.339 176.300 0.220 0.000 1.055 141 R CA 0.939 57.114 56.100 0.126 0.000 0.996 141 R CB -0.061 30.249 30.300 0.016 0.000 0.901 141 R HN 0.593 nan 8.270 nan 0.000 0.456 142 K N -0.156 120.386 120.400 0.237 0.000 2.536 142 K HA 0.494 4.813 4.320 -0.002 0.000 0.269 142 K C -0.830 175.897 176.600 0.212 0.000 0.965 142 K CA -0.951 55.472 56.287 0.226 0.000 0.860 142 K CB 2.389 34.868 32.500 -0.035 0.000 1.423 142 K HN -0.111 nan 8.250 nan 0.000 0.438 143 V N -1.633 118.392 119.914 0.185 0.000 3.181 143 V HA 0.661 4.780 4.120 -0.002 0.000 0.308 143 V C -1.443 174.818 176.094 0.280 0.000 1.214 143 V CA -1.204 61.231 62.300 0.225 0.000 1.053 143 V CB 1.751 33.598 31.823 0.039 0.000 1.069 143 V HN 0.811 nan 8.190 nan 0.000 0.441 144 L N 2.390 123.814 121.223 0.336 0.000 2.282 144 L HA 0.761 5.099 4.340 -0.002 0.000 0.288 144 L C -0.767 176.230 176.870 0.212 0.000 1.033 144 L CA -0.506 54.522 54.840 0.313 0.000 0.807 144 L CB 1.285 43.525 42.059 0.301 0.000 1.209 144 L HN 0.862 nan 8.230 nan 0.000 0.423 145 L N 5.772 127.142 121.223 0.245 0.000 2.280 145 L HA 0.545 4.883 4.340 -0.002 0.000 0.287 145 L C -0.535 176.452 176.870 0.195 0.000 1.023 145 L CA -0.095 54.875 54.840 0.216 0.000 0.819 145 L CB 0.868 43.116 42.059 0.315 0.000 1.212 145 L HN 0.728 nan 8.230 nan 0.000 0.420 146 R N 4.837 125.328 120.500 -0.015 0.000 2.265 146 R HA 0.557 4.896 4.340 -0.002 0.000 0.328 146 R C -1.559 174.594 176.300 -0.245 0.000 0.969 146 R CA -0.769 55.272 56.100 -0.099 0.000 0.832 146 R CB 0.832 31.017 30.300 -0.191 0.000 1.139 146 R HN 0.583 nan 8.270 nan 0.000 0.457 147 L N 5.253 126.434 121.223 -0.071 0.000 2.295 147 L HA 0.363 4.701 4.340 -0.002 0.000 0.285 147 L C -0.488 176.323 176.870 -0.097 0.000 1.035 147 L CA -0.391 54.378 54.840 -0.117 0.000 0.806 147 L CB 0.734 42.893 42.059 0.167 0.000 1.214 147 L HN 0.491 nan 8.230 nan 0.000 0.426 176 A N 1.163 123.951 122.820 -0.052 0.000 1.972 176 A HA 0.009 4.328 4.320 -0.002 0.000 0.219 176 A C 2.245 179.759 177.584 -0.118 0.000 1.169 176 A CA 2.499 54.487 52.037 -0.081 0.000 0.635 176 A CB -0.764 18.194 19.000 -0.071 0.000 0.810 176 A HN 0.496 nan 8.150 nan 0.000 0.446 177 M N -0.195 119.327 119.600 -0.130 0.000 2.175 177 M HA -0.041 4.438 4.480 -0.002 0.000 0.264 177 M C 1.897 178.124 176.300 -0.122 0.000 1.063 177 M CA 1.513 56.701 55.300 -0.188 0.000 1.119 177 M CB -0.765 31.714 32.600 -0.202 0.000 1.377 177 M HN 0.115 nan 8.290 nan 0.000 0.415 178 V N 0.163 120.039 119.914 -0.064 0.000 2.295 178 V HA -0.293 3.826 4.120 -0.002 0.000 0.246 178 V C 2.497 178.596 176.094 0.008 0.000 1.049 178 V CA 1.774 64.065 62.300 -0.015 0.000 1.024 178 V CB -0.791 31.038 31.823 0.011 0.000 0.648 178 V HN 0.494 nan 8.190 nan 0.000 0.447 179 L N -0.288 120.920 121.223 -0.026 0.000 2.046 179 L HA -0.212 4.126 4.340 -0.002 0.000 0.208 179 L C 2.606 179.420 176.870 -0.093 0.000 1.077 179 L CA 2.156 56.951 54.840 -0.074 0.000 0.747 179 L CB -0.670 41.240 42.059 -0.249 0.000 0.896 179 L HN 0.476 nan 8.230 nan 0.000 0.432 180 E N 0.014 120.158 120.200 -0.093 0.000 2.077 180 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 180 E C 2.190 178.825 176.600 0.058 0.000 0.989 180 E CA 1.546 57.924 56.400 -0.037 0.000 0.800 180 E CB 0.192 29.832 29.700 -0.101 0.000 0.746 180 E HN 0.370 nan 8.360 nan 0.000 0.452 181 S N -0.062 115.650 115.700 0.020 0.000 2.371 181 S HA -0.110 4.359 4.470 -0.002 0.000 0.224 181 S C 2.060 176.736 174.600 0.126 0.000 1.029 181 S CA 1.011 59.247 58.200 0.060 0.000 0.978 181 S CB -0.108 63.095 63.200 0.005 0.000 0.833 181 S HN 0.137 nan 8.310 nan 0.000 0.466 182 V N 2.500 122.490 119.914 0.126 0.000 2.343 182 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 182 V C 2.337 178.537 176.094 0.176 0.000 1.051 182 V CA 1.982 64.370 62.300 0.147 0.000 1.036 182 V CB -0.633 31.302 31.823 0.186 0.000 0.654 182 V HN 0.505 nan 8.190 nan 0.000 0.451 183 M N -0.868 118.896 119.600 0.273 0.000 2.065 183 M HA -0.237 4.242 4.480 -0.002 0.000 0.259 183 M C 2.170 178.520 176.300 0.083 0.000 1.069 183 M CA 2.295 57.726 55.300 0.219 0.000 1.110 183 M CB -0.339 32.396 32.600 0.225 0.000 1.328 183 M HN 0.359 nan 8.290 nan 0.000 0.405 184 F N 0.847 120.821 119.950 0.041 0.000 2.126 184 F HA -0.180 4.345 4.527 -0.002 0.000 0.299 184 F C 2.310 178.106 175.800 -0.007 0.000 1.096 184 F CA 1.877 59.908 58.000 0.052 0.000 1.255 184 F CB -0.456 38.606 39.000 0.103 0.000 0.997 184 F HN 0.246 nan 8.300 nan 0.000 0.479 185 A N 0.376 123.304 122.820 0.181 0.000 1.902 185 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 185 A C 2.252 179.794 177.584 -0.070 0.000 1.181 185 A CA 1.919 53.995 52.037 0.066 0.000 0.623 185 A CB -1.105 17.940 19.000 0.074 0.000 0.818 185 A HN 0.492 nan 8.150 nan 0.000 0.443 186 I N -0.427 120.082 120.570 -0.102 0.000 2.202 186 I HA -0.226 3.943 4.170 -0.002 0.000 0.242 186 I C 2.321 178.292 176.117 -0.243 0.000 1.091 186 I CA 1.015 62.210 61.300 -0.174 0.000 1.368 186 I CB -0.323 37.546 38.000 -0.220 0.000 1.058 186 I HN 0.275 nan 8.210 nan 0.000 0.410 187 L N 0.535 121.567 121.223 -0.319 0.000 2.083 187 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 187 L C 2.852 179.527 176.870 -0.325 0.000 1.083 187 L CA 1.248 55.854 54.840 -0.390 0.000 0.752 187 L CB -0.784 40.934 42.059 -0.568 0.000 0.899 187 L HN 0.253 nan 8.230 nan 0.000 0.433 188 A N -0.232 122.378 122.820 -0.349 0.000 1.877 188 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 188 A C 2.220 179.701 177.584 -0.172 0.000 1.186 188 A CA 1.460 53.335 52.037 -0.270 0.000 0.620 188 A CB -0.367 18.483 19.000 -0.250 0.000 0.822 188 A HN 0.330 nan 8.150 nan 0.000 0.443 189 E N 0.053 120.165 120.200 -0.148 0.000 2.085 189 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 189 E C 1.966 178.496 176.600 -0.117 0.000 0.994 189 E CA 1.145 57.477 56.400 -0.114 0.000 0.801 189 E CB -0.332 29.306 29.700 -0.104 0.000 0.743 189 E HN 0.620 nan 8.360 nan 0.000 0.453 190 R N 0.139 120.550 120.500 -0.148 0.000 2.313 190 R HA 0.089 4.427 4.340 -0.002 0.000 0.199 190 R C 0.503 176.731 176.300 -0.119 0.000 0.958 190 R CA 0.369 56.385 56.100 -0.141 0.000 1.047 190 R CB 0.140 30.331 30.300 -0.182 0.000 0.955 190 R HN -0.064 nan 8.270 nan 0.000 0.481 191 S N -0.173 115.459 115.700 -0.114 0.000 3.561 191 S HA -0.128 4.341 4.470 -0.002 0.000 0.318 191 S C 0.654 175.210 174.600 -0.072 0.000 1.181 191 S CA 0.425 58.574 58.200 -0.084 0.000 0.916 191 S CB -1.109 62.056 63.200 -0.057 0.000 0.966 191 S HN 0.216 nan 8.310 nan 0.000 0.550 192 L N 0.030 121.190 121.223 -0.104 0.000 2.298 192 L HA 0.371 4.710 4.340 -0.002 0.000 0.209 192 L C 1.554 178.428 176.870 0.005 0.000 1.084 192 L CA 1.700 56.506 54.840 -0.056 0.000 0.816 192 L CB -0.327 41.660 42.059 -0.120 0.000 0.967 192 L HN 0.473 nan 8.230 nan 0.000 0.460 193 G N -1.914 106.837 108.800 -0.082 0.000 2.932 193 G HA2 0.567 4.526 3.960 -0.002 0.000 0.283 193 G HA3 0.567 4.526 3.960 -0.002 0.000 0.283 193 G C -2.727 172.120 174.900 -0.088 0.000 1.336 193 G CA -1.173 43.921 45.100 -0.010 0.000 1.056 193 G HN -0.212 nan 8.290 nan 0.000 0.522 194 P HA 0.166 nan 4.420 nan 0.000 0.269 194 P C -0.185 177.058 177.300 -0.097 0.000 1.209 194 P CA -0.125 62.974 63.100 -0.001 0.000 0.776 194 P CB 0.573 32.376 31.700 0.172 0.000 0.876 195 K N 1.239 121.580 120.400 -0.099 0.000 2.440 195 K HA 0.126 4.445 4.320 -0.002 0.000 0.270 195 K C -0.083 176.390 176.600 -0.212 0.000 0.980 195 K CA -0.142 56.004 56.287 -0.235 0.000 0.953 195 K CB 0.060 32.330 32.500 -0.384 0.000 0.925 195 K HN 0.315 nan 8.250 nan 0.000 0.497 196 L N 3.281 124.394 121.223 -0.183 0.000 2.298 196 L HA 0.202 4.541 4.340 -0.002 0.000 0.284 196 L C -0.618 176.169 176.870 -0.138 0.000 1.013 196 L CA 0.071 54.923 54.840 0.021 0.000 0.824 196 L CB 0.773 42.959 42.059 0.212 0.000 1.221 196 L HN 0.571 nan 8.230 nan 0.000 0.418 197 Y N 3.550 123.917 120.300 0.111 0.000 2.503 197 Y HA 0.596 5.145 4.550 -0.001 0.000 0.277 197 Y C 1.319 177.300 175.900 0.134 0.000 1.102 197 Y CA 0.050 58.208 58.100 0.097 0.000 1.261 197 Y CB 0.596 39.089 38.460 0.056 0.000 1.096 197 Y HN 0.619 nan 8.280 nan 0.000 0.546 198 G N 0.341 109.265 108.800 0.207 0.000 2.759 198 G HA2 0.575 4.533 3.960 -0.002 0.000 0.297 198 G HA3 0.575 4.533 3.960 -0.002 0.000 0.297 198 G C -1.596 173.188 174.900 -0.193 0.000 1.434 198 G CA -0.731 44.459 45.100 0.149 0.000 0.980 198 G HN 0.080 nan 8.290 nan 0.000 0.531 199 I N -0.597 119.883 120.570 -0.150 0.000 2.582 199 I HA 0.942 5.111 4.170 -0.002 0.000 0.292 199 I C -1.038 174.930 176.117 -0.248 0.000 1.066 199 I CA -1.345 59.700 61.300 -0.424 0.000 1.053 199 I CB 2.191 40.095 38.000 -0.159 0.000 1.241 199 I HN 0.509 nan 8.210 nan 0.000 0.421 200 F N 2.172 121.959 119.950 -0.273 0.000 2.741 200 F HA 0.633 5.159 4.527 -0.001 0.000 0.311 200 F C -2.592 173.141 175.800 -0.112 0.000 1.149 200 F CA -2.129 55.758 58.000 -0.188 0.000 0.930 200 F CB 0.259 39.012 39.000 -0.410 0.000 1.312 200 F HN 0.142 nan 8.300 nan 0.000 0.450 201 P HA -0.194 nan 4.420 nan 0.000 0.217 201 P C 0.836 178.244 177.300 0.178 0.000 1.158 201 P CA 2.212 65.415 63.100 0.172 0.000 0.887 201 P CB 0.129 31.947 31.700 0.197 0.000 0.792 202 Q N -1.745 118.158 119.800 0.171 0.000 2.389 202 Q HA 0.301 4.639 4.340 -0.002 0.000 0.204 202 Q C 1.203 176.973 176.000 -0.382 0.000 0.944 202 Q CA 0.919 56.774 55.803 0.086 0.000 0.908 202 Q CB 0.096 28.997 28.738 0.272 0.000 1.002 202 Q HN 0.279 nan 8.270 nan 0.000 0.493 203 G N -0.740 107.499 108.800 -0.935 0.000 2.452 203 G HA2 0.320 4.279 3.960 -0.002 0.000 0.224 203 G HA3 0.320 4.279 3.960 -0.002 0.000 0.224 203 G C -1.662 172.018 174.900 -2.033 0.000 1.208 203 G CA -0.887 43.171 45.100 -1.738 0.000 0.946 203 G HN 0.003 nan 8.290 nan 0.000 0.481 204 R N -0.545 119.068 120.500 -1.477 0.000 2.604 204 R HA 0.605 4.944 4.340 -0.002 0.000 0.270 204 R C -1.739 174.260 176.300 -0.503 0.000 1.052 204 R CA -0.763 54.701 56.100 -1.059 0.000 0.902 204 R CB 1.553 31.419 30.300 -0.723 0.000 1.233 204 R HN 0.464 nan 8.270 nan 0.000 0.455 205 L N 3.628 124.700 121.223 -0.252 0.000 2.287 205 L HA 0.469 4.807 4.340 -0.002 0.000 0.287 205 L C -0.267 176.664 176.870 0.102 0.000 1.022 205 L CA -0.405 54.444 54.840 0.016 0.000 0.814 205 L CB 1.737 43.855 42.059 0.099 0.000 1.217 205 L HN 0.629 nan 8.230 nan 0.000 0.420 206 E N 1.984 122.279 120.200 0.159 0.000 2.320 206 E HA 0.299 4.647 4.350 -0.002 0.000 0.264 206 E C -1.067 175.756 176.600 0.371 0.000 0.923 206 E CA -0.976 55.563 56.400 0.231 0.000 0.796 206 E CB 1.888 31.712 29.700 0.206 0.000 1.262 206 E HN 0.430 nan 8.360 nan 0.000 0.428 207 Q N 1.386 121.366 119.800 0.301 0.000 2.330 207 Q HA 0.022 4.361 4.340 -0.002 0.000 0.279 207 Q C -1.263 174.932 176.000 0.325 0.000 1.024 207 Q CA 0.052 56.090 55.803 0.392 0.000 0.900 207 Q CB 0.369 29.226 28.738 0.199 0.000 1.221 207 Q HN 0.451 nan 8.270 nan 0.000 0.396 208 F N 6.046 126.130 119.950 0.224 0.000 2.411 208 F HA 0.338 4.864 4.527 -0.001 0.000 0.355 208 F C -0.708 175.170 175.800 0.130 0.000 1.117 208 F CA -0.848 57.245 58.000 0.156 0.000 1.139 208 F CB 0.601 39.687 39.000 0.143 0.000 1.120 208 F HN 0.416 nan 8.300 nan 0.000 0.493 209 I N 8.474 128.773 120.570 -0.453 0.000 2.330 209 I HA 0.250 4.418 4.170 -0.002 0.000 0.286 209 I C -2.319 173.552 176.117 -0.410 0.000 1.025 209 I CA -2.446 58.699 61.300 -0.259 0.000 1.197 209 I CB 0.750 38.656 38.000 -0.157 0.000 1.358 209 I HN 0.409 nan 8.210 nan 0.000 0.467 210 P HA 0.150 nan 4.420 nan 0.000 0.266 210 P C -0.243 177.039 177.300 -0.030 0.000 1.215 210 P CA 0.479 63.590 63.100 0.018 0.000 0.763 210 P CB 0.571 32.368 31.700 0.162 0.000 0.806 211 S N 2.359 118.032 115.700 -0.044 0.000 2.656 211 S HA 0.709 5.178 4.470 -0.002 0.000 0.265 211 S C -1.223 173.358 174.600 -0.030 0.000 1.110 211 S CA -1.231 56.942 58.200 -0.045 0.000 0.821 211 S CB 1.591 64.740 63.200 -0.084 0.000 1.099 211 S HN 0.595 nan 8.310 nan 0.000 0.471 212 R N -0.125 120.362 120.500 -0.023 0.000 2.836 212 R HA 0.744 5.082 4.340 -0.002 0.000 0.269 212 R C -0.948 175.339 176.300 -0.021 0.000 1.010 212 R CA -1.205 54.886 56.100 -0.016 0.000 0.930 212 R CB 1.146 31.446 30.300 0.000 0.000 1.218 212 R HN 0.672 nan 8.270 nan 0.000 0.473 213 R N 1.018 121.508 120.500 -0.017 0.000 2.641 213 R HA 0.221 4.559 4.340 -0.002 0.000 0.269 213 R C -0.018 176.277 176.300 -0.008 0.000 1.074 213 R CA -0.442 55.649 56.100 -0.015 0.000 1.133 213 R CB 0.362 30.656 30.300 -0.009 0.000 1.029 213 R HN 0.387 nan 8.270 nan 0.000 0.488 214 L N 1.904 123.121 121.223 -0.009 0.000 2.452 214 L HA 0.079 4.417 4.340 -0.002 0.000 0.267 214 L C 0.270 177.137 176.870 -0.005 0.000 1.188 214 L CA 0.003 54.836 54.840 -0.012 0.000 0.821 214 L CB 0.432 42.481 42.059 -0.016 0.000 1.102 214 L HN 0.487 nan 8.230 nan 0.000 0.470 215 D N 0.248 120.638 120.400 -0.017 0.000 2.294 215 D HA 0.143 4.782 4.640 -0.002 0.000 0.250 215 D C 1.043 177.315 176.300 -0.048 0.000 1.058 215 D CA -0.377 53.614 54.000 -0.015 0.000 0.950 215 D CB 1.558 42.347 40.800 -0.019 0.000 1.158 215 D HN 0.521 nan 8.370 nan 0.000 0.453 216 T N 0.765 115.294 114.554 -0.043 0.000 2.653 216 T HA -0.222 4.127 4.350 -0.002 0.000 0.268 216 T C 1.599 176.191 174.700 -0.180 0.000 1.035 216 T CA 1.507 63.552 62.100 -0.092 0.000 1.154 216 T CB -0.085 68.739 68.868 -0.072 0.000 0.862 216 T HN 0.577 nan 8.240 nan 0.000 0.441 217 E N 1.882 121.995 120.200 -0.145 0.000 2.265 217 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 217 E C 1.577 178.047 176.600 -0.218 0.000 0.996 217 E CA 1.117 57.413 56.400 -0.174 0.000 0.832 217 E CB -0.395 29.239 29.700 -0.110 0.000 0.756 217 E HN 0.619 nan 8.360 nan 0.000 0.491 218 E N 0.817 120.907 120.200 -0.182 0.000 2.358 218 E HA 0.027 4.376 4.350 -0.002 0.000 0.195 218 E C 2.173 178.625 176.600 -0.247 0.000 1.010 218 E CA 0.178 56.476 56.400 -0.170 0.000 0.856 218 E CB -0.080 29.560 29.700 -0.099 0.000 0.795 218 E HN 0.283 nan 8.360 nan 0.000 0.504 219 L N 0.920 121.909 121.223 -0.390 0.000 2.191 219 L HA -0.136 4.203 4.340 -0.002 0.000 0.212 219 L C 2.409 178.745 176.870 -0.890 0.000 1.103 219 L CA 1.191 55.701 54.840 -0.550 0.000 0.769 219 L CB -0.432 41.146 42.059 -0.803 0.000 0.908 219 L HN 0.205 nan 8.230 nan 0.000 0.438 220 S N -0.933 114.160 115.700 -1.013 0.000 2.528 220 S HA 0.101 4.570 4.470 -0.002 0.000 0.219 220 S C 0.844 175.272 174.600 -0.286 0.000 0.985 220 S CA -0.348 57.318 58.200 -0.890 0.000 0.914 220 S CB -0.409 62.378 63.200 -0.688 0.000 0.776 220 S HN 0.203 nan 8.310 nan 0.000 0.526 221 L N 2.544 123.637 121.223 -0.218 0.000 2.559 221 L HA 0.133 4.471 4.340 -0.002 0.000 0.274 221 L C -1.501 175.345 176.870 -0.041 0.000 1.205 221 L CA -1.277 53.500 54.840 -0.105 0.000 0.907 221 L CB 0.310 42.320 42.059 -0.082 0.000 1.153 221 L HN 0.078 nan 8.230 nan 0.000 0.490 222 P HA -0.169 nan 4.420 nan 0.000 0.217 222 P C 0.936 178.340 177.300 0.172 0.000 1.150 222 P CA 1.122 64.181 63.100 -0.067 0.000 0.832 222 P CB 0.054 31.617 31.700 -0.228 0.000 0.787 223 D N -0.563 119.893 120.400 0.094 0.000 2.144 223 D HA -0.133 4.506 4.640 -0.002 0.000 0.200 223 D C 1.848 178.198 176.300 0.084 0.000 0.978 223 D CA 1.074 55.132 54.000 0.097 0.000 0.833 223 D CB -0.890 39.938 40.800 0.048 0.000 0.961 223 D HN 0.082 nan 8.370 nan 0.000 0.470 224 I N 1.264 121.871 120.570 0.062 0.000 2.142 224 I HA -0.216 3.953 4.170 -0.002 0.000 0.240 224 I C 2.708 178.896 176.117 0.117 0.000 1.078 224 I CA 0.866 62.198 61.300 0.053 0.000 1.343 224 I CB -1.245 36.760 38.000 0.008 0.000 1.046 224 I HN 0.090 nan 8.210 nan 0.000 0.405 225 S N 0.484 116.305 115.700 0.201 0.000 2.368 225 S HA -0.142 4.327 4.470 -0.002 0.000 0.225 225 S C 2.206 176.967 174.600 0.269 0.000 1.030 225 S CA 1.498 59.937 58.200 0.400 0.000 0.999 225 S CB -0.160 63.387 63.200 0.577 0.000 0.844 225 S HN 0.484 nan 8.310 nan 0.000 0.459 226 A N 0.889 123.819 122.820 0.184 0.000 1.902 226 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 226 A C 2.044 179.572 177.584 -0.094 0.000 1.181 226 A CA 1.864 53.881 52.037 -0.034 0.000 0.623 226 A CB -0.863 18.143 19.000 0.010 0.000 0.818 226 A HN 0.751 nan 8.150 nan 0.000 0.443 227 E N -0.148 120.040 120.200 -0.020 0.000 2.072 227 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 227 E C 1.844 178.401 176.600 -0.071 0.000 0.985 227 E CA 1.228 57.602 56.400 -0.043 0.000 0.801 227 E CB -0.260 29.432 29.700 -0.013 0.000 0.750 227 E HN 0.649 nan 8.360 nan 0.000 0.452 228 I N 1.163 121.711 120.570 -0.036 0.000 2.208 228 I HA -0.305 3.863 4.170 -0.002 0.000 0.245 228 I C 2.601 178.624 176.117 -0.156 0.000 1.097 228 I CA 1.128 62.396 61.300 -0.053 0.000 1.363 228 I CB -0.417 37.601 38.000 0.029 0.000 1.051 228 I HN 0.212 nan 8.210 nan 0.000 0.413 229 A N 0.265 122.827 122.820 -0.431 0.000 1.908 229 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 229 A C 2.393 179.793 177.584 -0.306 0.000 1.181 229 A CA 2.015 53.577 52.037 -0.791 0.000 0.627 229 A CB -0.600 17.611 19.000 -1.315 0.000 0.818 229 A HN 0.491 nan 8.150 nan 0.000 0.445 230 E N 0.222 120.275 120.200 -0.245 0.000 2.047 230 E HA -0.201 4.147 4.350 -0.002 0.000 0.191 230 E C 1.759 178.281 176.600 -0.130 0.000 0.987 230 E CA 1.290 57.583 56.400 -0.179 0.000 0.799 230 E CB -0.259 29.362 29.700 -0.133 0.000 0.752 230 E HN 0.444 nan 8.360 nan 0.000 0.449 231 K N 0.124 120.466 120.400 -0.096 0.000 2.103 231 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 231 K C 2.308 178.888 176.600 -0.034 0.000 1.048 231 K CA 1.340 57.600 56.287 -0.044 0.000 0.930 231 K CB -0.333 32.147 32.500 -0.033 0.000 0.716 231 K HN 0.308 nan 8.250 nan 0.000 0.444 232 M N -0.016 119.526 119.600 -0.097 0.000 2.156 232 M HA -0.085 4.393 4.480 -0.002 0.000 0.264 232 M C 2.388 178.544 176.300 -0.239 0.000 1.067 232 M CA 1.300 56.496 55.300 -0.173 0.000 1.131 232 M CB -0.345 32.178 32.600 -0.128 0.000 1.368 232 M HN 0.116 nan 8.290 nan 0.000 0.416 233 A N 0.127 122.836 122.820 -0.186 0.000 1.908 233 A HA -0.167 4.151 4.320 -0.002 0.000 0.218 233 A C 2.164 179.732 177.584 -0.027 0.000 1.181 233 A CA 2.342 54.200 52.037 -0.299 0.000 0.627 233 A CB -1.190 17.445 19.000 -0.608 0.000 0.818 233 A HN 0.464 nan 8.150 nan 0.000 0.445 234 T N -1.101 113.427 114.554 -0.044 0.000 2.708 234 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 234 T C 1.622 176.368 174.700 0.077 0.000 1.037 234 T CA 1.461 63.556 62.100 -0.009 0.000 1.146 234 T CB -0.411 68.446 68.868 -0.019 0.000 0.865 234 T HN 0.436 nan 8.240 nan 0.000 0.435 235 F N 1.424 121.363 119.950 -0.017 0.000 2.095 235 F HA -0.175 4.350 4.527 -0.002 0.000 0.298 235 F C 2.344 178.274 175.800 0.217 0.000 1.104 235 F CA 1.594 59.637 58.000 0.072 0.000 1.232 235 F CB -0.314 38.719 39.000 0.056 0.000 0.987 235 F HN 0.371 nan 8.300 nan 0.000 0.475 236 H N -1.790 117.518 119.070 0.396 0.000 2.521 236 H HA -0.021 4.534 4.556 -0.002 0.000 0.286 236 H C 2.284 177.823 175.328 0.352 0.000 1.034 236 H CA 0.259 56.540 56.048 0.388 0.000 1.278 236 H CB -0.339 29.695 29.762 0.455 0.000 1.386 236 H HN 0.410 nan 8.280 nan 0.000 0.567 237 G N 0.281 109.244 108.800 0.272 0.000 2.712 237 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.212 237 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.212 237 G C 0.651 175.541 174.900 -0.017 0.000 1.142 237 G CA -0.197 44.918 45.100 0.024 0.000 0.789 237 G HN 0.097 nan 8.290 nan 0.000 0.535 238 M N 1.572 121.150 119.600 -0.036 0.000 2.268 238 M HA 0.164 4.643 4.480 -0.002 0.000 0.349 238 M C 0.010 176.220 176.300 -0.150 0.000 1.485 238 M CA 0.421 55.611 55.300 -0.184 0.000 1.094 238 M CB 0.521 32.889 32.600 -0.387 0.000 1.843 238 M HN 0.012 nan 8.290 nan 0.000 0.460 239 K N 3.933 124.242 120.400 -0.152 0.000 2.258 239 K HA 0.498 4.817 4.320 -0.002 0.000 0.284 239 K C -0.355 176.085 176.600 -0.267 0.000 1.051 239 K CA -0.235 55.991 56.287 -0.101 0.000 0.923 239 K CB 1.085 33.533 32.500 -0.088 0.000 1.046 239 K HN 0.518 nan 8.250 nan 0.000 0.474 240 M N 3.468 122.921 119.600 -0.245 0.000 2.591 240 M HA 0.274 4.753 4.480 -0.002 0.000 0.306 240 M C -2.177 173.815 176.300 -0.512 0.000 1.190 240 M CA -2.457 52.504 55.300 -0.566 0.000 0.889 240 M CB 1.707 33.783 32.600 -0.873 0.000 1.728 240 M HN 0.322 nan 8.290 nan 0.000 0.458 241 P HA 0.204 nan 4.420 nan 0.000 0.246 241 P C -1.089 175.927 177.300 -0.475 0.000 1.686 241 P CA 0.352 63.097 63.100 -0.591 0.000 0.867 241 P CB -0.549 30.856 31.700 -0.492 0.000 1.733 242 F N -0.712 119.280 119.950 0.069 0.000 2.598 242 F HA 0.352 4.877 4.527 -0.002 0.000 0.327 242 F C 0.990 176.819 175.800 0.048 0.000 1.057 242 F CA -2.379 55.689 58.000 0.114 0.000 0.957 242 F CB 0.028 39.176 39.000 0.246 0.000 1.278 242 F HN -0.187 nan 8.300 nan 0.000 0.484 243 N N 1.256 120.110 118.700 0.257 0.000 2.411 243 N HA -0.063 4.676 4.740 -0.002 0.000 0.265 243 N C 0.554 176.049 175.510 -0.024 0.000 1.266 243 N CA 0.317 53.416 53.050 0.082 0.000 0.889 243 N CB 0.664 39.209 38.487 0.097 0.000 1.069 243 N HN 0.418 nan 8.380 nan 0.000 0.476 244 K N 1.546 121.800 120.400 -0.244 0.000 2.418 244 K HA 0.110 4.429 4.320 -0.002 0.000 0.195 244 K C -0.060 176.434 176.600 -0.177 0.000 1.035 244 K CA 0.357 56.355 56.287 -0.482 0.000 1.003 244 K CB 0.140 32.346 32.500 -0.491 0.000 0.793 244 K HN 0.556 nan 8.250 nan 0.000 0.494 245 E N 1.842 121.999 120.200 -0.073 0.000 2.376 245 E HA 0.012 4.361 4.350 -0.002 0.000 0.266 245 E C -2.149 174.448 176.600 -0.005 0.000 1.009 245 E CA -1.508 54.874 56.400 -0.029 0.000 0.902 245 E CB 0.600 30.298 29.700 -0.004 0.000 0.972 245 E HN 0.035 nan 8.360 nan 0.000 0.439 246 P HA 0.099 nan 4.420 nan 0.000 0.219 246 P C 0.045 177.350 177.300 0.007 0.000 1.832 246 P CA -0.029 62.995 63.100 -0.126 0.000 1.014 246 P CB -0.293 31.082 31.700 -0.542 0.000 1.939 247 K N -0.834 119.615 120.400 0.082 0.000 2.353 247 K HA 0.016 4.334 4.320 -0.002 0.000 0.195 247 K C 1.414 178.081 176.600 0.110 0.000 1.031 247 K CA -0.369 55.980 56.287 0.104 0.000 1.079 247 K CB -0.379 32.163 32.500 0.070 0.000 0.857 247 K HN 0.133 nan 8.250 nan 0.000 0.535 248 W N 2.055 123.323 121.300 -0.054 0.000 2.338 248 W HA -0.212 4.447 4.660 -0.002 0.000 0.304 248 W C 1.605 178.018 176.519 -0.177 0.000 1.212 248 W CA 1.240 58.521 57.345 -0.106 0.000 1.264 248 W CB -0.122 29.265 29.460 -0.122 0.000 1.142 248 W HN 0.152 nan 8.180 nan 0.000 0.512 249 L N -0.148 121.006 121.223 -0.115 0.000 1.973 249 L HA -0.062 4.277 4.340 -0.002 0.000 0.208 249 L C 2.309 178.809 176.870 -0.617 0.000 1.073 249 L CA 2.111 56.643 54.840 -0.513 0.000 0.746 249 L CB -1.520 40.450 42.059 -0.148 0.000 0.891 249 L HN 0.000 nan 8.230 nan 0.000 0.433 250 F N -0.074 119.754 119.950 -0.204 0.000 2.325 250 F HA 0.057 4.583 4.527 -0.002 0.000 0.299 250 F C 2.385 178.048 175.800 -0.229 0.000 1.090 250 F CA 1.046 58.929 58.000 -0.195 0.000 1.392 250 F CB -1.142 37.798 39.000 -0.100 0.000 1.053 250 F HN 0.213 nan 8.300 nan 0.000 0.521 251 G N -0.464 108.285 108.800 -0.085 0.000 2.446 251 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.217 251 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.217 251 G C 1.724 176.423 174.900 -0.334 0.000 1.168 251 G CA 1.642 46.646 45.100 -0.160 0.000 0.771 251 G HN 0.286 nan 8.290 nan 0.000 0.551 252 T N 1.209 115.407 114.554 -0.593 0.000 2.777 252 T HA -0.038 4.311 4.350 -0.002 0.000 0.266 252 T C 2.533 176.765 174.700 -0.778 0.000 1.040 252 T CA 1.240 62.831 62.100 -0.849 0.000 1.141 252 T CB -0.200 67.934 68.868 -1.224 0.000 0.868 252 T HN 0.153 nan 8.240 nan 0.000 0.444 253 M N 0.901 120.168 119.600 -0.554 0.000 2.080 253 M HA -0.135 4.344 4.480 -0.002 0.000 0.260 253 M C 2.398 178.630 176.300 -0.114 0.000 1.068 253 M CA 1.716 56.853 55.300 -0.272 0.000 1.109 253 M CB -0.517 31.874 32.600 -0.348 0.000 1.342 253 M HN 0.329 nan 8.290 nan 0.000 0.405 254 E N 0.201 120.329 120.200 -0.121 0.000 2.058 254 E HA -0.236 4.112 4.350 -0.002 0.000 0.194 254 E C 2.025 178.591 176.600 -0.057 0.000 0.997 254 E CA 1.295 57.669 56.400 -0.044 0.000 0.801 254 E CB -0.161 29.523 29.700 -0.028 0.000 0.746 254 E HN 0.391 nan 8.360 nan 0.000 0.450 255 K N 0.102 120.408 120.400 -0.156 0.000 2.057 255 K HA -0.183 4.135 4.320 -0.002 0.000 0.207 255 K C 1.952 178.539 176.600 -0.022 0.000 1.049 255 K CA 1.315 57.520 56.287 -0.137 0.000 0.931 255 K CB -0.071 32.277 32.500 -0.253 0.000 0.714 255 K HN 0.092 nan 8.250 nan 0.000 0.440 256 Y N 0.792 121.084 120.300 -0.014 0.000 2.200 256 Y HA -0.172 4.377 4.550 -0.002 0.000 0.290 256 Y C 2.119 178.041 175.900 0.036 0.000 1.137 256 Y CA 0.548 58.657 58.100 0.015 0.000 1.163 256 Y CB -0.846 37.637 38.460 0.038 0.000 0.988 256 Y HN 0.083 nan 8.280 nan 0.000 0.518 257 L N 0.659 122.011 121.223 0.216 0.000 2.042 257 L HA -0.219 4.119 4.340 -0.002 0.000 0.210 257 L C 2.329 179.259 176.870 0.100 0.000 1.076 257 L CA 1.885 56.824 54.840 0.165 0.000 0.749 257 L CB -0.720 41.440 42.059 0.167 0.000 0.893 257 L HN 0.077 nan 8.230 nan 0.000 0.432 258 K N -0.892 119.552 120.400 0.073 0.000 2.020 258 K HA -0.235 4.083 4.320 -0.002 0.000 0.212 258 K C 2.049 178.672 176.600 0.037 0.000 1.050 258 K CA 2.091 58.403 56.287 0.042 0.000 0.929 258 K CB -0.090 32.425 32.500 0.025 0.000 0.714 258 K HN 0.388 nan 8.250 nan 0.000 0.443 259 E N -0.243 119.991 120.200 0.056 0.000 2.051 259 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 259 E C 2.046 178.647 176.600 0.002 0.000 0.991 259 E CA 1.314 57.733 56.400 0.031 0.000 0.799 259 E CB -0.657 29.078 29.700 0.058 0.000 0.748 259 E HN 0.234 nan 8.360 nan 0.000 0.449 260 V N 1.106 121.039 119.914 0.031 0.000 2.490 260 V HA -0.193 3.925 4.120 -0.002 0.000 0.250 260 V C 2.381 178.470 176.094 -0.008 0.000 1.061 260 V CA 1.548 63.855 62.300 0.011 0.000 1.064 260 V CB -0.604 31.256 31.823 0.062 0.000 0.670 260 V HN 0.371 nan 8.190 nan 0.000 0.461 261 L N -0.565 120.663 121.223 0.008 0.000 2.191 261 L HA -0.118 4.221 4.340 -0.002 0.000 0.212 261 L C 2.311 179.167 176.870 -0.023 0.000 1.103 261 L CA 1.458 56.297 54.840 -0.001 0.000 0.769 261 L CB -0.369 41.698 42.059 0.012 0.000 0.908 261 L HN 0.277 nan 8.230 nan 0.000 0.438 262 R N -0.876 119.601 120.500 -0.038 0.000 2.397 262 R HA 0.289 4.627 4.340 -0.002 0.000 0.241 262 R C 0.238 176.477 176.300 -0.100 0.000 0.914 262 R CA -0.257 55.812 56.100 -0.052 0.000 1.071 262 R CB 0.480 30.758 30.300 -0.037 0.000 1.116 262 R HN 0.188 nan 8.270 nan 0.000 0.524 263 I N 1.965 122.443 120.570 -0.154 0.000 2.556 263 I HA 0.007 4.176 4.170 -0.002 0.000 0.284 263 I C 0.085 176.010 176.117 -0.320 0.000 1.114 263 I CA 0.503 61.621 61.300 -0.302 0.000 1.418 263 I CB 0.688 38.405 38.000 -0.472 0.000 1.394 263 I HN -0.129 nan 8.210 nan 0.000 0.552 264 K N 6.682 126.889 120.400 -0.321 0.000 2.413 264 K HA 0.456 4.775 4.320 -0.002 0.000 0.257 264 K C -1.264 175.184 176.600 -0.253 0.000 0.946 264 K CA -0.599 55.559 56.287 -0.216 0.000 0.823 264 K CB 1.677 34.127 32.500 -0.083 0.000 1.109 264 K HN 0.203 nan 8.250 nan 0.000 0.427 265 F N 0.775 120.724 119.950 -0.002 0.000 2.379 265 F HA 0.131 4.657 4.527 -0.002 0.000 0.332 265 F C 1.945 177.737 175.800 -0.014 0.000 1.096 265 F CA -0.501 57.495 58.000 -0.007 0.000 1.105 265 F CB 1.539 40.530 39.000 -0.014 0.000 1.189 265 F HN 0.603 nan 8.300 nan 0.000 0.515 266 T N -2.512 112.156 114.554 0.190 0.000 3.044 266 T HA 0.041 4.389 4.350 -0.002 0.000 0.255 266 T C 0.568 175.310 174.700 0.070 0.000 1.073 266 T CA -0.069 62.088 62.100 0.096 0.000 1.125 266 T CB -0.245 68.663 68.868 0.067 0.000 0.908 266 T HN 0.567 nan 8.240 nan 0.000 0.480 267 E N 1.234 121.479 120.200 0.075 0.000 2.360 267 E HA 0.077 4.426 4.350 -0.002 0.000 0.269 267 E C 0.806 177.400 176.600 -0.011 0.000 1.022 267 E CA -0.045 56.365 56.400 0.016 0.000 0.887 267 E CB 0.995 30.689 29.700 -0.011 0.000 0.990 267 E HN 0.300 nan 8.360 nan 0.000 0.426 268 E N 2.231 122.417 120.200 -0.023 0.000 2.038 268 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 268 E C 1.913 178.477 176.600 -0.059 0.000 1.000 268 E CA 1.509 57.888 56.400 -0.036 0.000 0.803 268 E CB -0.644 29.039 29.700 -0.030 0.000 0.750 268 E HN 0.676 nan 8.360 nan 0.000 0.448 269 S N 0.133 115.794 115.700 -0.065 0.000 2.359 269 S HA -0.236 4.233 4.470 -0.002 0.000 0.224 269 S C 2.137 176.670 174.600 -0.111 0.000 1.035 269 S CA 1.665 59.821 58.200 -0.075 0.000 1.018 269 S CB -0.250 62.907 63.200 -0.071 0.000 0.876 269 S HN 0.347 nan 8.310 nan 0.000 0.448 270 R N 0.182 120.572 120.500 -0.183 0.000 2.092 270 R HA 0.080 4.419 4.340 -0.002 0.000 0.231 270 R C 2.368 178.560 176.300 -0.180 0.000 1.119 270 R CA 1.544 57.420 56.100 -0.375 0.000 0.970 270 R CB -0.497 29.296 30.300 -0.845 0.000 0.864 270 R HN 0.471 nan 8.270 nan 0.000 0.440 271 I N 0.691 121.229 120.570 -0.054 0.000 2.151 271 I HA -0.369 3.800 4.170 -0.002 0.000 0.243 271 I C 2.524 178.463 176.117 -0.297 0.000 1.080 271 I CA 1.507 62.755 61.300 -0.088 0.000 1.339 271 I CB -0.241 37.675 38.000 -0.139 0.000 1.039 271 I HN 0.026 nan 8.210 nan 0.000 0.409 272 K N 0.450 120.733 120.400 -0.195 0.000 2.057 272 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 272 K C 2.024 178.602 176.600 -0.037 0.000 1.050 272 K CA 1.225 57.436 56.287 -0.127 0.000 0.935 272 K CB -0.335 32.127 32.500 -0.063 0.000 0.715 272 K HN 0.414 nan 8.250 nan 0.000 0.439 273 K N 0.017 120.399 120.400 -0.029 0.000 2.057 273 K HA -0.040 4.278 4.320 -0.002 0.000 0.206 273 K C 2.160 178.797 176.600 0.060 0.000 1.050 273 K CA 1.395 57.691 56.287 0.015 0.000 0.935 273 K CB -0.339 32.160 32.500 -0.002 0.000 0.715 273 K HN 0.040 nan 8.250 nan 0.000 0.439 274 L N 1.058 122.351 121.223 0.116 0.000 2.017 274 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 274 L C 2.046 179.022 176.870 0.176 0.000 1.073 274 L CA 1.960 56.924 54.840 0.207 0.000 0.745 274 L CB -0.623 41.668 42.059 0.387 0.000 0.894 274 L HN 0.209 nan 8.230 nan 0.000 0.432 275 H N -0.337 118.744 119.070 0.018 0.000 2.319 275 H HA -0.201 4.354 4.556 -0.002 0.000 0.297 275 H C 2.227 177.484 175.328 -0.118 0.000 1.097 275 H CA 1.870 57.894 56.048 -0.039 0.000 1.285 275 H CB -0.301 29.447 29.762 -0.023 0.000 1.368 275 H HN 0.218 nan 8.280 nan 0.000 0.495 276 K N 0.924 121.329 120.400 0.009 0.000 2.026 276 K HA -0.078 4.241 4.320 -0.002 0.000 0.208 276 K C 2.300 178.649 176.600 -0.419 0.000 1.048 276 K CA 1.123 57.307 56.287 -0.172 0.000 0.929 276 K CB -0.713 31.729 32.500 -0.097 0.000 0.713 276 K HN 0.243 nan 8.250 nan 0.000 0.439 277 L N 0.260 121.329 121.223 -0.256 0.000 2.012 277 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 277 L C 2.386 179.039 176.870 -0.362 0.000 1.073 277 L CA 1.248 55.894 54.840 -0.323 0.000 0.748 277 L CB -0.435 41.557 42.059 -0.112 0.000 0.891 277 L HN 0.167 nan 8.230 nan 0.000 0.431 278 L N -0.445 120.659 121.223 -0.197 0.000 2.191 278 L HA -0.178 4.161 4.340 -0.002 0.000 0.212 278 L C 2.789 179.559 176.870 -0.167 0.000 1.103 278 L CA 1.284 56.044 54.840 -0.132 0.000 0.769 278 L CB -0.603 41.420 42.059 -0.060 0.000 0.908 278 L HN 0.430 nan 8.230 nan 0.000 0.438 279 S N -0.914 114.620 115.700 -0.277 0.000 2.469 279 S HA -0.206 4.262 4.470 -0.002 0.000 0.238 279 S C 1.762 176.264 174.600 -0.163 0.000 0.998 279 S CA 0.714 58.771 58.200 -0.239 0.000 0.957 279 S CB -0.600 62.433 63.200 -0.278 0.000 0.764 279 S HN 0.416 nan 8.310 nan 0.000 0.514 280 Y N 1.937 122.206 120.300 -0.052 0.000 2.574 280 Y HA 0.188 4.736 4.550 -0.002 0.000 0.294 280 Y C 1.234 177.157 175.900 0.038 0.000 1.142 280 Y CA -0.247 57.846 58.100 -0.013 0.000 1.314 280 Y CB -1.139 37.349 38.460 0.047 0.000 0.991 280 Y HN 0.359 nan 8.280 nan 0.000 0.555 281 N N 0.255 119.035 118.700 0.134 0.000 2.573 281 N HA -0.203 4.536 4.740 -0.002 0.000 0.275 281 N C 0.157 175.774 175.510 0.179 0.000 1.208 281 N CA 0.328 53.448 53.050 0.117 0.000 0.688 281 N CB -1.086 37.460 38.487 0.099 0.000 0.882 281 N HN 0.411 nan 8.380 nan 0.000 0.548 282 L N 1.957 123.278 121.223 0.163 0.000 2.109 282 L HA -0.013 4.326 4.340 -0.002 0.000 0.207 282 L C -0.536 176.501 176.870 0.278 0.000 1.086 282 L CA 0.932 55.926 54.840 0.258 0.000 0.760 282 L CB -0.995 41.159 42.059 0.157 0.000 0.910 282 L HN 0.355 nan 8.230 nan 0.000 0.437 283 P HA -0.212 nan 4.420 nan 0.000 0.215 283 P C 1.781 179.137 177.300 0.094 0.000 1.157 283 P CA 1.192 64.361 63.100 0.115 0.000 0.874 283 P CB 0.058 31.803 31.700 0.076 0.000 0.790 284 L N 0.130 121.415 121.223 0.102 0.000 2.017 284 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 284 L C 2.243 179.182 176.870 0.114 0.000 1.073 284 L CA 2.042 56.936 54.840 0.090 0.000 0.745 284 L CB -1.619 40.494 42.059 0.091 0.000 0.894 284 L HN -0.139 nan 8.230 nan 0.000 0.432 285 E N -0.624 119.691 120.200 0.192 0.000 2.077 285 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 285 E C 2.100 178.745 176.600 0.074 0.000 0.989 285 E CA 1.281 57.833 56.400 0.254 0.000 0.800 285 E CB -0.590 29.381 29.700 0.451 0.000 0.746 285 E HN 0.341 nan 8.360 nan 0.000 0.452 286 L N 1.054 122.236 121.223 -0.069 0.000 2.043 286 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 286 L C 1.877 178.687 176.870 -0.100 0.000 1.075 286 L CA 1.988 56.614 54.840 -0.357 0.000 0.752 286 L CB -0.680 41.248 42.059 -0.218 0.000 0.891 286 L HN 0.117 nan 8.230 nan 0.000 0.432 287 E N -0.337 119.842 120.200 -0.035 0.000 2.106 287 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 287 E C 2.035 178.611 176.600 -0.040 0.000 0.984 287 E CA 0.888 57.261 56.400 -0.046 0.000 0.806 287 E CB -0.500 29.184 29.700 -0.026 0.000 0.750 287 E HN 0.559 nan 8.360 nan 0.000 0.458 288 N N 0.894 119.599 118.700 0.009 0.000 2.069 288 N HA -0.152 4.586 4.740 -0.002 0.000 0.191 288 N C 1.890 177.410 175.510 0.017 0.000 1.031 288 N CA 0.600 53.667 53.050 0.029 0.000 0.852 288 N CB -0.458 38.087 38.487 0.095 0.000 1.018 288 N HN 0.118 nan 8.380 nan 0.000 0.423 289 L N 1.697 122.942 121.223 0.036 0.000 2.046 289 L HA -0.058 4.280 4.340 -0.002 0.000 0.208 289 L C 2.371 179.261 176.870 0.034 0.000 1.077 289 L CA 1.521 56.392 54.840 0.051 0.000 0.747 289 L CB -0.482 41.585 42.059 0.014 0.000 0.896 289 L HN 0.078 nan 8.230 nan 0.000 0.432 290 R N -1.168 119.309 120.500 -0.039 0.000 2.091 290 R HA -0.188 4.151 4.340 -0.002 0.000 0.238 290 R C 2.477 178.602 176.300 -0.291 0.000 1.136 290 R CA 1.714 57.561 56.100 -0.422 0.000 0.959 290 R CB -0.459 29.450 30.300 -0.652 0.000 0.856 290 R HN 0.525 nan 8.270 nan 0.000 0.437 291 S N 0.431 116.026 115.700 -0.175 0.000 2.355 291 S HA -0.142 4.327 4.470 -0.002 0.000 0.222 291 S C 1.975 176.503 174.600 -0.120 0.000 1.031 291 S CA 1.166 59.287 58.200 -0.132 0.000 0.993 291 S CB -0.302 62.848 63.200 -0.084 0.000 0.859 291 S HN 0.354 nan 8.310 nan 0.000 0.453 292 L N 1.561 122.720 121.223 -0.106 0.000 2.013 292 L HA 0.004 4.342 4.340 -0.002 0.000 0.212 292 L C 2.123 178.880 176.870 -0.187 0.000 1.073 292 L CA 1.857 56.626 54.840 -0.119 0.000 0.753 292 L CB -0.548 41.450 42.059 -0.103 0.000 0.890 292 L HN 0.416 nan 8.230 nan 0.000 0.432 293 L N -1.283 119.789 121.223 -0.251 0.000 2.240 293 L HA -0.087 4.252 4.340 -0.002 0.000 0.211 293 L C 2.397 179.103 176.870 -0.274 0.000 1.106 293 L CA 0.645 55.229 54.840 -0.427 0.000 0.793 293 L CB -0.518 41.205 42.059 -0.561 0.000 0.927 293 L HN 0.332 nan 8.230 nan 0.000 0.446 294 E N 0.286 120.361 120.200 -0.209 0.000 2.110 294 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 294 E C 1.995 178.550 176.600 -0.076 0.000 0.988 294 E CA 1.557 57.877 56.400 -0.133 0.000 0.804 294 E CB 0.000 29.618 29.700 -0.136 0.000 0.745 294 E HN 0.453 nan 8.360 nan 0.000 0.458 295 S N -0.105 115.547 115.700 -0.080 0.000 2.701 295 S HA 0.017 4.485 4.470 -0.002 0.000 0.220 295 S C 0.447 175.031 174.600 -0.026 0.000 0.954 295 S CA -0.061 58.112 58.200 -0.045 0.000 0.936 295 S CB 0.221 63.393 63.200 -0.047 0.000 0.777 295 S HN -0.107 nan 8.310 nan 0.000 0.518 296 T N 4.545 119.083 114.554 -0.028 0.000 3.060 296 T HA 0.417 4.765 4.350 -0.002 0.000 0.367 296 T C -2.972 171.802 174.700 0.123 0.000 1.229 296 T CA -1.369 60.748 62.100 0.029 0.000 1.104 296 T CB 1.196 70.047 68.868 -0.027 0.000 1.083 296 T HN 0.103 nan 8.240 nan 0.000 0.524 297 P HA 0.228 nan 4.420 nan 0.000 0.261 297 P C -0.482 176.900 177.300 0.138 0.000 1.183 297 P CA 0.178 63.347 63.100 0.116 0.000 0.761 297 P CB 0.435 32.185 31.700 0.084 0.000 0.785 298 S N 3.438 119.226 115.700 0.146 0.000 2.603 298 S HA 0.493 4.962 4.470 -0.002 0.000 0.274 298 S C -2.929 171.740 174.600 0.115 0.000 1.168 298 S CA -1.462 56.775 58.200 0.063 0.000 0.963 298 S CB 0.865 63.979 63.200 -0.145 0.000 1.078 298 S HN 0.136 nan 8.310 nan 0.000 0.477 299 P HA 0.176 nan 4.420 nan 0.000 0.271 299 P C -0.650 176.652 177.300 0.003 0.000 1.216 299 P CA -0.295 62.825 63.100 0.033 0.000 0.771 299 P CB 0.440 32.133 31.700 -0.011 0.000 0.864 300 V N 4.413 124.339 119.914 0.019 0.000 2.455 300 V HA 0.282 4.401 4.120 -0.002 0.000 0.273 300 V C 0.888 177.050 176.094 0.113 0.000 1.045 300 V CA 0.014 62.301 62.300 -0.021 0.000 0.976 300 V CB 0.750 32.543 31.823 -0.049 0.000 0.993 300 V HN 0.529 nan 8.190 nan 0.000 0.475 301 V N 2.431 122.396 119.914 0.085 0.000 3.181 301 V HA 0.634 4.753 4.120 -0.002 0.000 0.308 301 V C -0.842 175.230 176.094 -0.036 0.000 1.214 301 V CA -1.171 61.206 62.300 0.128 0.000 1.053 301 V CB 2.040 33.849 31.823 -0.023 0.000 1.069 301 V HN 0.496 nan 8.190 nan 0.000 0.441 302 F N 2.278 122.036 119.950 -0.320 0.000 2.466 302 F HA 0.630 5.155 4.527 -0.002 0.000 0.363 302 F C 0.240 176.082 175.800 0.071 0.000 1.109 302 F CA -0.389 57.287 58.000 -0.541 0.000 1.161 302 F CB -0.136 38.470 39.000 -0.656 0.000 1.117 302 F HN 0.723 nan 8.300 nan 0.000 0.539 303 C N 6.425 125.433 119.300 -0.487 0.000 2.366 303 C HA 0.195 4.654 4.460 -0.002 0.000 0.345 303 C C 1.841 176.693 174.990 -0.230 0.000 1.209 303 C CA -0.543 58.395 59.018 -0.133 0.000 2.050 303 C CB 1.061 28.704 27.740 -0.162 0.000 2.359 303 C HN 0.905 nan 8.230 nan 0.000 0.527 304 H N 2.197 121.098 119.070 -0.282 0.000 2.357 304 H HA -0.064 4.491 4.556 -0.002 0.000 0.301 304 H C 0.909 176.138 175.328 -0.166 0.000 1.082 304 H CA 2.210 58.001 56.048 -0.429 0.000 1.342 304 H CB 0.194 29.550 29.762 -0.677 0.000 1.389 304 H HN 0.820 nan 8.280 nan 0.000 0.511 305 N N 0.429 119.186 118.700 0.094 0.000 2.936 305 N HA -0.200 4.539 4.740 -0.002 0.000 0.236 305 N C -0.647 175.103 175.510 0.400 0.000 0.930 305 N CA 1.454 54.617 53.050 0.188 0.000 0.966 305 N CB -1.375 36.918 38.487 -0.324 0.000 1.090 305 N HN 0.522 nan 8.380 nan 0.000 0.592 306 D N -0.175 120.510 120.400 0.474 0.000 3.216 306 D HA 0.178 4.816 4.640 -0.002 0.000 0.348 306 D C -0.848 175.578 176.300 0.210 0.000 1.407 306 D CA -0.332 53.860 54.000 0.321 0.000 0.744 306 D CB -0.489 40.478 40.800 0.277 0.000 1.264 306 D HN 0.255 nan 8.370 nan 0.000 0.543 307 C N 2.948 122.283 119.300 0.058 0.000 2.756 307 C HA 0.429 4.887 4.460 -0.002 0.000 0.504 307 C C 0.464 175.506 174.990 0.086 0.000 1.028 307 C CA -0.277 58.643 59.018 -0.164 0.000 1.167 307 C CB -2.171 25.432 27.740 -0.227 0.000 1.444 307 C HN 0.402 nan 8.230 nan 0.000 0.577 308 Q N 2.042 121.863 119.800 0.035 0.000 2.195 308 Q HA 0.415 4.753 4.340 -0.002 0.000 0.250 308 Q C 1.227 177.266 176.000 0.065 0.000 0.988 308 Q CA -0.433 55.422 55.803 0.086 0.000 0.911 308 Q CB 0.700 29.467 28.738 0.049 0.000 1.258 308 Q HN 0.514 nan 8.270 nan 0.000 0.475 309 E N 1.159 121.412 120.200 0.088 0.000 2.130 309 E HA -0.220 4.129 4.350 -0.002 0.000 0.196 309 E C 1.492 178.106 176.600 0.024 0.000 0.998 309 E CA 1.770 58.200 56.400 0.051 0.000 0.806 309 E CB -0.902 28.820 29.700 0.038 0.000 0.738 309 E HN 0.906 nan 8.360 nan 0.000 0.459 310 G N 1.210 110.027 108.800 0.028 0.000 2.479 310 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.220 310 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.220 310 G C 1.255 176.134 174.900 -0.036 0.000 1.115 310 G CA 0.694 45.789 45.100 -0.008 0.000 0.757 310 G HN 0.214 nan 8.290 nan 0.000 0.560 311 N N -0.134 118.541 118.700 -0.041 0.000 2.234 311 N HA 0.239 4.978 4.740 -0.002 0.000 0.227 311 N C -0.371 175.090 175.510 -0.081 0.000 1.151 311 N CA -0.032 52.983 53.050 -0.059 0.000 0.865 311 N CB 0.931 39.403 38.487 -0.026 0.000 1.066 311 N HN 0.247 nan 8.380 nan 0.000 0.515 312 I N 1.556 122.092 120.570 -0.058 0.000 2.411 312 I HA 0.281 4.450 4.170 -0.002 0.000 0.284 312 I C -0.376 175.720 176.117 -0.035 0.000 1.012 312 I CA -0.544 60.726 61.300 -0.051 0.000 1.119 312 I CB 1.671 39.649 38.000 -0.036 0.000 1.261 312 I HN -0.297 nan 8.210 nan 0.000 0.448 313 L N 6.282 127.484 121.223 -0.035 0.000 2.305 313 L HA 0.346 4.685 4.340 -0.002 0.000 0.281 313 L C -0.291 176.565 176.870 -0.023 0.000 1.085 313 L CA -0.673 54.146 54.840 -0.034 0.000 0.813 313 L CB 1.220 43.252 42.059 -0.045 0.000 1.157 313 L HN 0.438 nan 8.230 nan 0.000 0.436 314 L N 5.203 126.414 121.223 -0.020 0.000 2.265 314 L HA 0.358 4.697 4.340 -0.002 0.000 0.288 314 L C -0.390 176.473 176.870 -0.012 0.000 1.058 314 L CA 0.123 54.955 54.840 -0.013 0.000 0.809 314 L CB 0.736 42.789 42.059 -0.010 0.000 1.179 314 L HN 0.390 nan 8.230 nan 0.000 0.429 315 L N 4.824 126.043 121.223 -0.006 0.000 2.319 315 L HA 0.297 4.635 4.340 -0.002 0.000 0.280 315 L C 0.683 177.558 176.870 0.007 0.000 1.099 315 L CA -0.267 54.572 54.840 -0.002 0.000 0.828 315 L CB 0.650 42.710 42.059 0.002 0.000 1.150 315 L HN 0.642 nan 8.230 nan 0.000 0.442 316 E N 2.230 122.438 120.200 0.013 0.000 2.529 316 E HA 0.046 4.395 4.350 -0.002 0.000 0.259 316 E C 1.132 177.748 176.600 0.026 0.000 0.966 316 E CA 1.043 57.458 56.400 0.024 0.000 0.937 316 E CB 0.381 30.105 29.700 0.041 0.000 0.923 316 E HN 0.828 nan 8.360 nan 0.000 0.468 317 G N 4.441 113.254 108.800 0.023 0.000 2.253 317 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.251 317 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.251 317 G C 0.989 175.899 174.900 0.016 0.000 0.998 317 G CA 0.531 45.643 45.100 0.021 0.000 0.621 317 G HN 0.625 nan 8.290 nan 0.000 0.524 318 R N 0.470 120.979 120.500 0.014 0.000 2.334 318 R HA 0.359 4.698 4.340 -0.002 0.000 0.216 318 R C 1.862 178.167 176.300 0.008 0.000 0.905 318 R CA 0.658 56.764 56.100 0.011 0.000 1.064 318 R CB 0.041 30.347 30.300 0.010 0.000 1.046 318 R HN 0.464 nan 8.270 nan 0.000 0.508 319 E N 0.246 120.450 120.200 0.007 0.000 2.209 319 E HA -0.192 4.157 4.350 -0.002 0.000 0.196 319 E C 1.707 178.310 176.600 0.004 0.000 0.993 319 E CA 1.643 58.046 56.400 0.005 0.000 0.819 319 E CB -0.291 29.411 29.700 0.004 0.000 0.745 319 E HN 0.568 nan 8.360 nan 0.000 0.477 320 N N 0.369 119.072 118.700 0.006 0.000 2.336 320 N HA 0.090 4.828 4.740 -0.002 0.000 0.189 320 N C 0.376 175.890 175.510 0.007 0.000 1.113 320 N CA 0.256 53.310 53.050 0.006 0.000 0.858 320 N CB 0.193 38.684 38.487 0.007 0.000 0.970 320 N HN -0.021 nan 8.380 nan 0.000 0.471 321 S N -0.521 115.183 115.700 0.007 0.000 2.508 321 S HA 0.496 4.965 4.470 -0.002 0.000 0.284 321 S C 1.602 176.207 174.600 0.008 0.000 1.192 321 S CA 0.107 58.311 58.200 0.007 0.000 1.070 321 S CB 1.467 64.671 63.200 0.007 0.000 1.004 321 S HN 0.707 nan 8.310 nan 0.000 0.493 322 E N 2.693 122.899 120.200 0.009 0.000 2.110 322 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 322 E C 1.366 177.973 176.600 0.011 0.000 0.988 322 E CA 1.396 57.804 56.400 0.013 0.000 0.804 322 E CB -0.364 29.345 29.700 0.015 0.000 0.745 322 E HN 0.711 nan 8.360 nan 0.000 0.458 323 K N -1.898 118.505 120.400 0.005 0.000 2.502 323 K HA 0.144 4.463 4.320 -0.002 0.000 0.211 323 K C 0.482 177.078 176.600 -0.006 0.000 1.259 323 K CA 0.031 56.317 56.287 -0.002 0.000 0.983 323 K CB 1.195 33.691 32.500 -0.006 0.000 1.054 323 K HN 0.021 nan 8.250 nan 0.000 0.572 324 Q N 1.220 121.019 119.800 -0.002 0.000 2.656 324 Q HA 0.116 4.455 4.340 -0.002 0.000 0.389 324 Q C -0.146 175.854 176.000 0.000 0.000 0.883 324 Q CA 0.087 55.888 55.803 -0.003 0.000 1.056 324 Q CB 1.102 29.838 28.738 -0.003 0.000 1.391 324 Q HN 0.316 nan 8.270 nan 0.000 0.399 325 K N -1.180 119.220 120.400 0.000 0.000 2.438 325 K HA 0.319 4.638 4.320 -0.002 0.000 0.206 325 K C 0.278 176.877 176.600 -0.001 0.000 1.081 325 K CA -0.077 56.211 56.287 0.001 0.000 1.053 325 K CB 0.907 33.408 32.500 0.002 0.000 0.908 325 K HN 0.036 nan 8.250 nan 0.000 0.556 326 L N 1.438 122.659 121.223 -0.003 0.000 2.333 326 L HA 0.607 4.946 4.340 -0.002 0.000 0.269 326 L C -0.682 176.190 176.870 0.002 0.000 1.010 326 L CA -1.131 53.706 54.840 -0.005 0.000 0.818 326 L CB 1.982 44.036 42.059 -0.009 0.000 1.306 326 L HN 0.089 nan 8.230 nan 0.000 0.430 327 M N 2.726 122.328 119.600 0.004 0.000 2.326 327 M HA 0.471 4.950 4.480 -0.002 0.000 0.292 327 M C -1.655 174.661 176.300 0.026 0.000 1.081 327 M CA -0.577 54.740 55.300 0.028 0.000 0.919 327 M CB 2.080 34.698 32.600 0.031 0.000 1.634 327 M HN 0.462 nan 8.290 nan 0.000 0.451 328 L N 6.292 127.555 121.223 0.066 0.000 2.331 328 L HA 0.507 4.845 4.340 -0.002 0.000 0.278 328 L C -0.135 176.827 176.870 0.152 0.000 1.106 328 L CA -0.423 54.447 54.840 0.050 0.000 0.824 328 L CB 0.538 42.610 42.059 0.021 0.000 1.142 328 L HN 0.709 nan 8.230 nan 0.000 0.443 329 I N -1.288 119.261 120.570 -0.034 0.000 3.294 329 I HA 0.645 4.814 4.170 -0.002 0.000 0.311 329 I C -0.797 174.997 176.117 -0.539 0.000 1.111 329 I CA -0.858 60.232 61.300 -0.351 0.000 0.976 329 I CB 1.958 39.844 38.000 -0.188 0.000 1.260 329 I HN 0.491 nan 8.210 nan 0.000 0.474 330 D N 1.151 121.045 120.400 -0.843 0.000 3.830 330 D HA -0.181 4.458 4.640 -0.002 0.000 0.247 330 D C -0.848 175.157 176.300 -0.491 0.000 1.073 330 D CA 0.537 54.248 54.000 -0.482 0.000 1.116 330 D CB -0.718 39.979 40.800 -0.172 0.000 0.909 330 D HN 0.555 nan 8.370 nan 0.000 0.418 331 F N 1.531 121.483 119.950 0.003 0.000 2.639 331 F HA 0.227 4.753 4.527 -0.002 0.000 0.300 331 F C 2.113 177.832 175.800 -0.135 0.000 1.109 331 F CA 0.072 58.011 58.000 -0.102 0.000 1.335 331 F CB -0.060 39.013 39.000 0.122 0.000 1.014 331 F HN 0.329 nan 8.300 nan 0.000 0.537 332 E N 0.493 120.639 120.200 -0.091 0.000 2.108 332 E HA -0.285 4.064 4.350 -0.002 0.000 0.203 332 E C 0.988 177.391 176.600 -0.329 0.000 1.022 332 E CA 2.125 58.367 56.400 -0.264 0.000 0.823 332 E CB -0.160 29.255 29.700 -0.475 0.000 0.744 332 E HN 0.538 nan 8.360 nan 0.000 0.456 333 Y N 0.159 120.417 120.300 -0.071 0.000 2.458 333 Y HA 0.263 4.812 4.550 -0.002 0.000 0.256 333 Y C 0.616 176.267 175.900 -0.415 0.000 1.159 333 Y CA -0.202 57.826 58.100 -0.121 0.000 1.261 333 Y CB 0.623 39.110 38.460 0.045 0.000 1.119 333 Y HN -0.172 nan 8.280 nan 0.000 0.524 334 S N 1.373 116.938 115.700 -0.226 0.000 2.537 334 S HA 0.330 4.799 4.470 -0.002 0.000 0.286 334 S C 0.338 174.635 174.600 -0.506 0.000 1.299 334 S CA 0.064 58.024 58.200 -0.400 0.000 1.067 334 S CB 0.281 63.392 63.200 -0.147 0.000 0.864 334 S HN 0.419 nan 8.310 nan 0.000 0.494 335 S N 2.141 117.394 115.700 -0.744 0.000 2.587 335 S HA 0.482 4.951 4.470 -0.002 0.000 0.269 335 S C -1.363 172.975 174.600 -0.437 0.000 1.154 335 S CA -1.042 56.892 58.200 -0.443 0.000 0.824 335 S CB 0.136 63.074 63.200 -0.438 0.000 1.118 335 S HN 0.445 nan 8.310 nan 0.000 0.462 336 Y N 1.983 122.275 120.300 -0.014 0.000 2.620 336 Y HA 0.535 5.083 4.550 -0.002 0.000 0.330 336 Y C 0.946 176.769 175.900 -0.130 0.000 1.186 336 Y CA 1.415 59.515 58.100 0.000 0.000 1.467 336 Y CB 0.454 38.969 38.460 0.092 0.000 1.262 336 Y HN 0.923 nan 8.280 nan 0.000 0.550 337 N N 0.764 119.424 118.700 -0.068 0.000 3.127 337 N HA 0.178 4.917 4.740 -0.002 0.000 0.239 337 N C -1.981 173.379 175.510 -0.249 0.000 1.407 337 N CA -1.034 51.912 53.050 -0.174 0.000 0.891 337 N CB 0.508 38.916 38.487 -0.132 0.000 1.447 337 N HN 0.267 nan 8.380 nan 0.000 0.507 338 Y N 1.657 121.926 120.300 -0.050 0.000 2.721 338 Y HA 0.054 4.603 4.550 -0.002 0.000 0.329 338 Y C 2.090 177.782 175.900 -0.346 0.000 1.211 338 Y CA 0.450 58.395 58.100 -0.258 0.000 1.512 338 Y CB 0.438 38.590 38.460 -0.514 0.000 1.249 338 Y HN 0.494 nan 8.280 nan 0.000 0.549 339 R N 2.112 122.458 120.500 -0.255 0.000 2.127 339 R HA -0.158 4.181 4.340 -0.002 0.000 0.238 339 R C 2.083 178.195 176.300 -0.314 0.000 1.134 339 R CA 1.497 57.380 56.100 -0.361 0.000 0.975 339 R CB -0.637 29.439 30.300 -0.372 0.000 0.865 339 R HN 1.003 nan 8.270 nan 0.000 0.447 340 G N 0.579 109.096 108.800 -0.472 0.000 2.440 340 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.218 340 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.218 340 G C 1.232 175.974 174.900 -0.263 0.000 1.154 340 G CA 0.725 45.534 45.100 -0.485 0.000 0.767 340 G HN 0.415 nan 8.290 nan 0.000 0.552 341 F N 1.683 121.422 119.950 -0.351 0.000 2.065 341 F HA -0.134 4.391 4.527 -0.002 0.000 0.298 341 F C 2.297 178.090 175.800 -0.012 0.000 1.112 341 F CA 2.162 60.163 58.000 0.002 0.000 1.212 341 F CB -0.217 38.867 39.000 0.140 0.000 0.975 341 F HN 0.150 nan 8.300 nan 0.000 0.476 342 D N 0.216 120.630 120.400 0.023 0.000 2.117 342 D HA -0.175 4.464 4.640 -0.002 0.000 0.197 342 D C 2.296 178.500 176.300 -0.160 0.000 0.987 342 D CA 1.745 55.751 54.000 0.009 0.000 0.829 342 D CB -0.258 40.677 40.800 0.224 0.000 0.961 342 D HN 0.396 nan 8.370 nan 0.000 0.460 343 I N -0.187 120.223 120.570 -0.267 0.000 2.286 343 I HA -0.071 4.098 4.170 -0.002 0.000 0.245 343 I C 2.498 178.116 176.117 -0.831 0.000 1.104 343 I CA 1.069 62.024 61.300 -0.575 0.000 1.397 343 I CB -0.483 37.110 38.000 -0.679 0.000 1.072 343 I HN 0.030 nan 8.210 nan 0.000 0.417 344 G N 0.882 109.345 108.800 -0.561 0.000 2.418 344 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.217 344 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.217 344 G C 1.383 176.092 174.900 -0.319 0.000 1.158 344 G CA 1.259 46.130 45.100 -0.382 0.000 0.771 344 G HN 0.367 nan 8.290 nan 0.000 0.545 345 N N 0.054 118.480 118.700 -0.456 0.000 2.104 345 N HA -0.185 4.553 4.740 -0.002 0.000 0.190 345 N C 1.973 177.423 175.510 -0.099 0.000 1.024 345 N CA 1.836 54.684 53.050 -0.338 0.000 0.853 345 N CB -0.413 37.747 38.487 -0.545 0.000 1.008 345 N HN 0.480 nan 8.380 nan 0.000 0.424 346 H N -0.697 118.250 119.070 -0.204 0.000 2.319 346 H HA -0.098 4.456 4.556 -0.002 0.000 0.299 346 H C 1.483 176.852 175.328 0.069 0.000 1.092 346 H CA 2.040 58.044 56.048 -0.073 0.000 1.302 346 H CB -0.498 29.177 29.762 -0.147 0.000 1.373 346 H HN 0.185 nan 8.280 nan 0.000 0.497 347 F N 0.303 119.960 119.950 -0.488 0.000 2.095 347 F HA -0.235 4.290 4.527 -0.002 0.000 0.298 347 F C 2.975 178.463 175.800 -0.521 0.000 1.104 347 F CA 0.958 58.431 58.000 -0.878 0.000 1.232 347 F CB -1.465 36.981 39.000 -0.924 0.000 0.987 347 F HN 0.322 nan 8.300 nan 0.000 0.475 348 C N 0.033 119.403 119.300 0.116 0.000 2.413 348 C HA -0.166 4.292 4.460 -0.002 0.000 0.277 348 C C 2.579 177.752 174.990 0.305 0.000 1.265 348 C CA 0.786 59.988 59.018 0.305 0.000 1.752 348 C CB -0.884 26.966 27.740 0.183 0.000 1.998 348 C HN 0.381 nan 8.230 nan 0.000 0.489 349 E N -0.484 119.849 120.200 0.223 0.000 2.338 349 E HA -0.153 4.195 4.350 -0.002 0.000 0.197 349 E C 1.665 178.386 176.600 0.202 0.000 1.007 349 E CA 0.781 57.343 56.400 0.269 0.000 0.849 349 E CB -0.241 29.566 29.700 0.178 0.000 0.774 349 E HN 0.801 nan 8.360 nan 0.000 0.506 350 W N 0.594 121.789 121.300 -0.176 0.000 2.364 350 W HA -0.060 4.599 4.660 -0.002 0.000 0.281 350 W C 2.058 178.453 176.519 -0.206 0.000 1.219 350 W CA 0.802 58.026 57.345 -0.202 0.000 1.220 350 W CB -0.555 28.744 29.460 -0.268 0.000 1.127 350 W HN 0.089 nan 8.180 nan 0.000 0.556 351 M N -2.013 117.540 119.600 -0.078 0.000 2.558 351 M HA 0.011 4.490 4.480 -0.002 0.000 0.255 351 M C -0.619 175.281 176.300 -0.667 0.000 1.113 351 M CA 0.820 55.854 55.300 -0.443 0.000 1.097 351 M CB -0.189 31.961 32.600 -0.750 0.000 1.426 351 M HN -0.267 nan 8.290 nan 0.000 0.488 352 Y N -0.150 120.137 120.300 -0.021 0.000 2.350 352 Y HA 0.400 4.948 4.550 -0.002 0.000 0.338 352 Y C -0.601 175.050 175.900 -0.415 0.000 0.961 352 Y CA -2.064 55.912 58.100 -0.206 0.000 1.100 352 Y CB 0.902 39.215 38.460 -0.244 0.000 1.179 352 Y HN -0.134 nan 8.280 nan 0.000 0.454 353 D N 1.903 122.178 120.400 -0.209 0.000 2.381 353 D HA 0.226 4.864 4.640 -0.002 0.000 0.235 353 D C -0.806 175.432 176.300 -0.103 0.000 1.068 353 D CA -0.571 53.335 54.000 -0.158 0.000 0.832 353 D CB 0.689 41.460 40.800 -0.049 0.000 1.101 353 D HN 0.450 nan 8.370 nan 0.000 0.515 354 Y N 1.232 121.677 120.300 0.242 0.000 2.524 354 Y HA 0.111 4.659 4.550 -0.002 0.000 0.266 354 Y C 1.932 177.978 175.900 0.242 0.000 1.180 354 Y CA -0.097 58.171 58.100 0.280 0.000 1.244 354 Y CB 0.261 38.812 38.460 0.151 0.000 1.125 354 Y HN 0.365 nan 8.280 nan 0.000 0.524 355 S N -2.082 113.796 115.700 0.297 0.000 2.557 355 S HA 0.064 4.533 4.470 -0.002 0.000 0.223 355 S C 0.057 174.810 174.600 0.255 0.000 0.969 355 S CA -0.406 57.934 58.200 0.232 0.000 0.927 355 S CB -0.673 62.620 63.200 0.154 0.000 0.806 355 S HN 0.265 nan 8.310 nan 0.000 0.489 356 Y N 4.136 124.518 120.300 0.136 0.000 2.632 356 Y HA 0.165 4.714 4.550 -0.002 0.000 0.329 356 Y C 1.215 177.206 175.900 0.152 0.000 1.174 356 Y CA -0.035 58.109 58.100 0.074 0.000 1.469 356 Y CB 0.550 39.000 38.460 -0.016 0.000 1.242 356 Y HN 0.360 nan 8.280 nan 0.000 0.540 357 E N 1.134 121.175 120.200 -0.265 0.000 2.472 357 E HA 0.157 4.506 4.350 -0.002 0.000 0.196 357 E C 0.147 176.600 176.600 -0.246 0.000 1.033 357 E CA 0.063 56.413 56.400 -0.084 0.000 0.886 357 E CB 0.035 29.713 29.700 -0.037 0.000 0.944 357 E HN 0.343 nan 8.360 nan 0.000 0.492 358 K N -0.036 119.828 120.400 -0.892 0.000 2.221 358 K HA 0.458 4.777 4.320 -0.002 0.000 0.243 358 K C -0.845 174.944 176.600 -1.350 0.000 0.968 358 K CA -0.995 54.741 56.287 -0.919 0.000 0.846 358 K CB 1.212 33.322 32.500 -0.649 0.000 1.141 358 K HN 0.424 nan 8.250 nan 0.000 0.434 359 Y N 3.409 122.878 120.300 -1.385 0.000 2.811 359 Y HA 0.042 4.590 4.550 -0.002 0.000 0.334 359 Y C -0.978 174.625 175.900 -0.495 0.000 1.247 359 Y CA -1.172 56.281 58.100 -1.080 0.000 1.526 359 Y CB 0.692 38.838 38.460 -0.524 0.000 1.284 359 Y HN 0.507 nan 8.280 nan 0.000 0.586 360 P HA -0.028 nan 4.420 nan 0.000 0.242 360 P C -0.352 176.508 177.300 -0.733 0.000 1.197 360 P CA 0.614 62.820 63.100 -1.491 0.000 0.765 360 P CB -0.182 30.877 31.700 -1.069 0.000 0.936 361 F N -2.782 116.984 119.950 -0.308 0.000 2.795 361 F HA -0.204 4.322 4.527 -0.002 0.000 0.297 361 F C 0.345 176.283 175.800 0.230 0.000 0.699 361 F CA 0.555 58.534 58.000 -0.035 0.000 1.384 361 F CB -2.834 36.168 39.000 0.004 0.000 1.672 361 F HN 0.093 nan 8.300 nan 0.000 0.345 362 F N -1.619 118.414 119.950 0.139 0.000 2.662 362 F HA 0.877 5.403 4.527 -0.002 0.000 0.312 362 F C -0.655 175.139 175.800 -0.010 0.000 1.113 362 F CA -2.033 56.065 58.000 0.162 0.000 0.951 362 F CB 1.513 40.648 39.000 0.224 0.000 1.344 362 F HN -0.179 nan 8.300 nan 0.000 0.462 363 R N 1.284 121.785 120.500 0.001 0.000 2.621 363 R HA 0.826 5.165 4.340 -0.002 0.000 0.292 363 R C -1.329 175.092 176.300 0.202 0.000 0.969 363 R CA -1.052 54.947 56.100 -0.168 0.000 0.887 363 R CB 2.176 32.270 30.300 -0.344 0.000 1.180 363 R HN 0.986 nan 8.270 nan 0.000 0.450 364 A N 2.242 125.196 122.820 0.224 0.000 2.317 364 A HA 0.563 4.881 4.320 -0.002 0.000 0.327 364 A C -0.881 176.681 177.584 -0.037 0.000 1.178 364 A CA -0.586 51.567 52.037 0.194 0.000 0.817 364 A CB 0.972 20.240 19.000 0.446 0.000 1.189 364 A HN 0.623 nan 8.150 nan 0.000 0.489 365 N N 1.458 120.064 118.700 -0.156 0.000 2.581 365 N HA 0.327 5.065 4.740 -0.002 0.000 0.279 365 N C 0.423 175.836 175.510 -0.161 0.000 1.124 365 N CA 0.168 53.138 53.050 -0.135 0.000 0.833 365 N CB 1.086 39.507 38.487 -0.110 0.000 1.338 365 N HN 0.716 nan 8.380 nan 0.000 0.533 366 I N 2.369 122.840 120.570 -0.166 0.000 2.423 366 I HA -0.139 4.029 4.170 -0.002 0.000 0.254 366 I C 2.443 178.502 176.117 -0.097 0.000 1.151 366 I CA 2.428 63.616 61.300 -0.187 0.000 1.421 366 I CB -1.784 36.009 38.000 -0.344 0.000 1.079 366 I HN 0.727 nan 8.210 nan 0.000 0.431 367 R N 0.721 121.176 120.500 -0.075 0.000 2.241 367 R HA -0.080 4.258 4.340 -0.002 0.000 0.224 367 R C 1.978 178.285 176.300 0.013 0.000 1.101 367 R CA 1.405 57.491 56.100 -0.024 0.000 0.995 367 R CB -1.037 29.245 30.300 -0.030 0.000 0.870 367 R HN 0.742 nan 8.270 nan 0.000 0.463 368 K N -0.446 119.960 120.400 0.010 0.000 2.444 368 K HA 0.063 4.382 4.320 -0.002 0.000 0.193 368 K C -0.364 176.318 176.600 0.137 0.000 1.024 368 K CA -0.377 55.949 56.287 0.065 0.000 1.077 368 K CB -0.355 32.159 32.500 0.023 0.000 0.833 368 K HN 0.568 nan 8.250 nan 0.000 0.517 369 Y N 4.374 124.637 120.300 -0.061 0.000 2.610 369 Y HA -0.019 4.529 4.550 -0.002 0.000 0.332 369 Y C -1.930 173.802 175.900 -0.280 0.000 1.201 369 Y CA -2.007 55.996 58.100 -0.161 0.000 1.465 369 Y CB 0.309 38.687 38.460 -0.137 0.000 1.283 369 Y HN 0.022 nan 8.280 nan 0.000 0.563 370 P HA -0.043 nan 4.420 nan 0.000 0.264 370 P C -0.313 176.624 177.300 -0.605 0.000 1.193 370 P CA 0.031 62.442 63.100 -1.148 0.000 0.763 370 P CB 0.394 30.723 31.700 -2.285 0.000 0.810 371 T N -0.135 114.236 114.554 -0.304 0.000 2.734 371 T HA 0.019 4.368 4.350 -0.002 0.000 0.314 371 T C 1.343 175.929 174.700 -0.190 0.000 1.057 371 T CA -0.293 61.714 62.100 -0.156 0.000 1.047 371 T CB 0.728 69.554 68.868 -0.070 0.000 0.991 371 T HN 0.418 nan 8.240 nan 0.000 0.540 372 K N 0.425 120.770 120.400 -0.091 0.000 2.147 372 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 372 K C 2.327 178.900 176.600 -0.045 0.000 1.049 372 K CA 1.358 57.606 56.287 -0.065 0.000 0.936 372 K CB -0.196 32.297 32.500 -0.012 0.000 0.722 372 K HN 0.718 nan 8.250 nan 0.000 0.446 373 K N 0.738 121.121 120.400 -0.029 0.000 2.009 373 K HA -0.232 4.086 4.320 -0.002 0.000 0.210 373 K C 2.102 178.714 176.600 0.019 0.000 1.049 373 K CA 1.930 58.221 56.287 0.008 0.000 0.929 373 K CB -0.033 32.473 32.500 0.010 0.000 0.714 373 K HN 0.234 nan 8.250 nan 0.000 0.440 374 Q N 0.192 119.963 119.800 -0.048 0.000 2.084 374 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 374 Q C 2.262 178.204 176.000 -0.096 0.000 0.978 374 Q CA 1.833 57.614 55.803 -0.038 0.000 0.844 374 Q CB 0.014 28.680 28.738 -0.121 0.000 0.898 374 Q HN 0.444 nan 8.270 nan 0.000 0.426 375 Q N 0.154 119.768 119.800 -0.311 0.000 2.124 375 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 375 Q C 2.115 178.180 176.000 0.108 0.000 0.977 375 Q CA 0.993 56.632 55.803 -0.274 0.000 0.850 375 Q CB -0.077 28.477 28.738 -0.306 0.000 0.901 375 Q HN 0.401 nan 8.270 nan 0.000 0.429 376 L N -0.527 120.752 121.223 0.093 0.000 2.093 376 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 376 L C 2.438 179.421 176.870 0.188 0.000 1.085 376 L CA 1.205 56.130 54.840 0.142 0.000 0.755 376 L CB -0.367 41.758 42.059 0.109 0.000 0.904 376 L HN 0.314 nan 8.230 nan 0.000 0.435 377 H N -0.393 118.751 119.070 0.124 0.000 2.321 377 H HA -0.267 4.287 4.556 -0.002 0.000 0.300 377 H C 2.037 177.482 175.328 0.195 0.000 1.087 377 H CA 2.034 58.166 56.048 0.140 0.000 1.319 377 H CB -0.203 29.642 29.762 0.137 0.000 1.379 377 H HN 0.255 nan 8.280 nan 0.000 0.501 378 F N 1.166 121.217 119.950 0.168 0.000 2.069 378 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 378 F C 2.323 178.192 175.800 0.115 0.000 1.113 378 F CA 2.003 60.111 58.000 0.181 0.000 1.214 378 F CB -0.306 38.912 39.000 0.364 0.000 0.978 378 F HN 0.342 nan 8.300 nan 0.000 0.474 379 I N -2.272 118.526 120.570 0.380 0.000 2.761 379 I HA -0.087 4.081 4.170 -0.002 0.000 0.261 379 I C 1.952 178.093 176.117 0.041 0.000 1.198 379 I CA 1.272 62.702 61.300 0.216 0.000 1.482 379 I CB -0.727 37.392 38.000 0.199 0.000 1.100 379 I HN -0.019 nan 8.210 nan 0.000 0.445 380 S N 0.746 116.457 115.700 0.018 0.000 2.423 380 S HA -0.145 4.324 4.470 -0.002 0.000 0.231 380 S C 2.070 176.610 174.600 -0.100 0.000 1.014 380 S CA 1.634 59.822 58.200 -0.021 0.000 0.965 380 S CB -0.248 62.966 63.200 0.023 0.000 0.785 380 S HN 0.687 nan 8.310 nan 0.000 0.495 381 S N -0.134 115.461 115.700 -0.176 0.000 2.421 381 S HA 0.017 4.486 4.470 -0.002 0.000 0.224 381 S C 1.626 176.107 174.600 -0.197 0.000 1.035 381 S CA 0.162 58.237 58.200 -0.209 0.000 0.953 381 S CB -0.392 62.635 63.200 -0.289 0.000 0.810 381 S HN 0.607 nan 8.310 nan 0.000 0.497 382 Y N 2.076 122.177 120.300 -0.332 0.000 2.128 382 Y HA -0.081 4.468 4.550 -0.002 0.000 0.284 382 Y C 1.902 177.700 175.900 -0.170 0.000 1.154 382 Y CA 1.893 59.839 58.100 -0.258 0.000 1.149 382 Y CB -0.380 37.952 38.460 -0.212 0.000 0.976 382 Y HN 0.230 nan 8.280 nan 0.000 0.505 383 L N 0.601 121.746 121.223 -0.130 0.000 1.994 383 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 383 L C -0.414 176.244 176.870 -0.353 0.000 1.071 383 L CA 1.596 56.207 54.840 -0.381 0.000 0.745 383 L CB -1.756 39.681 42.059 -1.037 0.000 0.892 383 L HN 0.243 nan 8.230 nan 0.000 0.431 384 P HA -0.122 nan 4.420 nan 0.000 0.223 384 P C 1.163 178.421 177.300 -0.070 0.000 1.151 384 P CA 1.614 64.698 63.100 -0.027 0.000 0.787 384 P CB 0.089 31.825 31.700 0.060 0.000 0.788 385 A N -0.883 121.846 122.820 -0.150 0.000 1.929 385 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 385 A C 2.051 179.516 177.584 -0.199 0.000 1.176 385 A CA 0.830 52.763 52.037 -0.174 0.000 0.628 385 A CB -1.573 17.300 19.000 -0.212 0.000 0.816 385 A HN 0.114 nan 8.150 nan 0.000 0.444 386 F N -0.036 119.683 119.950 -0.386 0.000 2.118 386 F HA 0.075 4.600 4.527 -0.002 0.000 0.293 386 F C 1.262 176.985 175.800 -0.128 0.000 1.102 386 F CA 1.476 59.288 58.000 -0.313 0.000 1.247 386 F CB 0.080 38.821 39.000 -0.432 0.000 1.017 386 F HN 0.244 nan 8.300 nan 0.000 0.475 387 Q N 0.433 120.267 119.800 0.057 0.000 2.400 387 Q HA 0.230 4.569 4.340 -0.002 0.000 0.255 387 Q C 0.883 176.920 176.000 0.061 0.000 1.008 387 Q CA 0.403 56.253 55.803 0.077 0.000 0.841 387 Q CB 1.113 30.008 28.738 0.261 0.000 1.220 387 Q HN 0.473 nan 8.270 nan 0.000 0.474 388 N N 3.539 122.233 118.700 -0.009 0.000 2.132 388 N HA -0.230 4.509 4.740 -0.002 0.000 0.191 388 N C 0.669 176.207 175.510 0.047 0.000 1.015 388 N CA 2.126 55.174 53.050 -0.004 0.000 0.864 388 N CB -0.484 37.984 38.487 -0.032 0.000 1.006 388 N HN 0.808 nan 8.380 nan 0.000 0.430 389 D N -2.584 117.860 120.400 0.073 0.000 2.501 389 D HA 0.153 4.792 4.640 -0.002 0.000 0.226 389 D C 0.803 177.164 176.300 0.102 0.000 1.198 389 D CA -0.737 53.304 54.000 0.069 0.000 0.830 389 D CB -0.951 39.868 40.800 0.033 0.000 1.014 389 D HN 0.483 nan 8.370 nan 0.000 0.496 390 F N 2.179 122.143 119.950 0.023 0.000 2.154 390 F HA -0.196 4.330 4.527 -0.002 0.000 0.301 390 F C 1.732 177.551 175.800 0.032 0.000 1.087 390 F CA 1.396 59.420 58.000 0.040 0.000 1.274 390 F CB 0.192 39.226 39.000 0.058 0.000 1.009 390 F HN -0.144 nan 8.300 nan 0.000 0.485 391 E N 0.387 120.639 120.200 0.087 0.000 2.515 391 E HA -0.134 4.215 4.350 -0.002 0.000 0.201 391 E C 0.987 177.536 176.600 -0.085 0.000 1.071 391 E CA 0.470 56.865 56.400 -0.008 0.000 0.880 391 E CB -0.595 29.155 29.700 0.083 0.000 0.828 391 E HN 0.556 nan 8.360 nan 0.000 0.540 392 N N 0.182 118.826 118.700 -0.094 0.000 2.270 392 N HA 0.076 4.815 4.740 -0.002 0.000 0.198 392 N C 0.361 175.806 175.510 -0.108 0.000 1.117 392 N CA 0.110 53.115 53.050 -0.076 0.000 0.845 392 N CB 0.594 39.057 38.487 -0.039 0.000 0.980 392 N HN 0.150 nan 8.380 nan 0.000 0.486 393 L N 0.698 121.804 121.223 -0.195 0.000 2.379 393 L HA 0.298 4.636 4.340 -0.002 0.000 0.269 393 L C 0.933 177.712 176.870 -0.152 0.000 1.084 393 L CA -0.881 53.848 54.840 -0.185 0.000 0.802 393 L CB 0.813 42.704 42.059 -0.280 0.000 1.175 393 L HN -0.013 nan 8.230 nan 0.000 0.448 394 S N -0.323 115.319 115.700 -0.097 0.000 2.558 394 S HA -0.062 4.406 4.470 -0.002 0.000 0.291 394 S C 1.094 175.649 174.600 -0.074 0.000 1.306 394 S CA -0.193 57.967 58.200 -0.066 0.000 1.056 394 S CB 0.772 63.949 63.200 -0.039 0.000 0.836 394 S HN 0.700 nan 8.310 nan 0.000 0.504 395 T N 2.886 117.411 114.554 -0.048 0.000 2.685 395 T HA -0.153 4.196 4.350 -0.002 0.000 0.268 395 T C 2.283 176.976 174.700 -0.012 0.000 1.034 395 T CA 2.251 64.334 62.100 -0.029 0.000 1.149 395 T CB -0.940 67.924 68.868 -0.007 0.000 0.860 395 T HN 0.967 nan 8.240 nan 0.000 0.449 396 E N 0.859 121.054 120.200 -0.007 0.000 2.285 396 E HA -0.039 4.310 4.350 -0.002 0.000 0.194 396 E C 1.829 178.435 176.600 0.010 0.000 0.997 396 E CA 1.271 57.676 56.400 0.008 0.000 0.845 396 E CB -0.420 29.285 29.700 0.009 0.000 0.782 396 E HN 0.549 nan 8.360 nan 0.000 0.491 397 E N 0.720 120.913 120.200 -0.012 0.000 2.051 397 E HA -0.047 4.301 4.350 -0.002 0.000 0.189 397 E C 2.057 178.656 176.600 -0.000 0.000 0.979 397 E CA 1.380 57.775 56.400 -0.009 0.000 0.803 397 E CB -0.068 29.612 29.700 -0.034 0.000 0.761 397 E HN 0.510 nan 8.360 nan 0.000 0.451 398 K N -0.056 120.299 120.400 -0.076 0.000 2.044 398 K HA -0.117 4.201 4.320 -0.002 0.000 0.210 398 K C 2.400 179.087 176.600 0.145 0.000 1.049 398 K CA 1.521 57.790 56.287 -0.029 0.000 0.927 398 K CB -0.308 32.074 32.500 -0.196 0.000 0.713 398 K HN -0.001 nan 8.250 nan 0.000 0.443 399 S N 1.149 116.899 115.700 0.084 0.000 2.370 399 S HA -0.133 4.336 4.470 -0.002 0.000 0.226 399 S C 1.985 176.641 174.600 0.094 0.000 1.033 399 S CA 1.191 59.446 58.200 0.091 0.000 1.011 399 S CB -0.215 63.021 63.200 0.059 0.000 0.852 399 S HN 0.199 nan 8.310 nan 0.000 0.457 400 I N 0.840 121.458 120.570 0.079 0.000 2.252 400 I HA -0.169 4.000 4.170 -0.002 0.000 0.245 400 I C 1.972 178.150 176.117 0.102 0.000 1.102 400 I CA 1.096 62.442 61.300 0.076 0.000 1.385 400 I CB -0.278 37.758 38.000 0.059 0.000 1.064 400 I HN 0.252 nan 8.210 nan 0.000 0.414 401 I N 0.544 121.198 120.570 0.141 0.000 2.179 401 I HA -0.312 3.857 4.170 -0.002 0.000 0.242 401 I C 2.456 178.672 176.117 0.165 0.000 1.088 401 I CA 1.534 62.941 61.300 0.179 0.000 1.357 401 I CB -0.357 37.824 38.000 0.301 0.000 1.051 401 I HN 0.122 nan 8.210 nan 0.000 0.409 402 K N 0.337 120.851 120.400 0.191 0.000 2.063 402 K HA -0.188 4.130 4.320 -0.002 0.000 0.208 402 K C 2.065 178.731 176.600 0.111 0.000 1.048 402 K CA 1.249 57.627 56.287 0.152 0.000 0.928 402 K CB -0.121 32.483 32.500 0.174 0.000 0.713 402 K HN 0.224 nan 8.250 nan 0.000 0.442 403 E N 1.084 121.343 120.200 0.099 0.000 2.072 403 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 403 E C 1.831 178.474 176.600 0.071 0.000 0.985 403 E CA 1.209 57.655 56.400 0.077 0.000 0.801 403 E CB -0.147 29.591 29.700 0.064 0.000 0.750 403 E HN 0.400 nan 8.360 nan 0.000 0.452 404 E N 0.236 120.481 120.200 0.075 0.000 2.152 404 E HA -0.091 4.258 4.350 -0.002 0.000 0.192 404 E C 2.052 178.692 176.600 0.067 0.000 0.983 404 E CA 0.614 57.054 56.400 0.067 0.000 0.818 404 E CB -0.125 29.615 29.700 0.068 0.000 0.758 404 E HN 0.183 nan 8.360 nan 0.000 0.467 405 M N 0.761 120.401 119.600 0.067 0.000 2.099 405 M HA -0.148 4.331 4.480 -0.002 0.000 0.262 405 M C 2.050 178.381 176.300 0.052 0.000 1.067 405 M CA 1.353 56.678 55.300 0.042 0.000 1.124 405 M CB 0.064 32.680 32.600 0.027 0.000 1.353 405 M HN 0.073 nan 8.290 nan 0.000 0.410 406 L N 0.112 121.382 121.223 0.077 0.000 2.042 406 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 406 L C 2.499 179.424 176.870 0.091 0.000 1.076 406 L CA 0.894 55.793 54.840 0.099 0.000 0.749 406 L CB -0.911 41.205 42.059 0.096 0.000 0.893 406 L HN 0.402 nan 8.230 nan 0.000 0.432 407 L N 0.152 121.419 121.223 0.073 0.000 2.046 407 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 407 L C 2.544 179.461 176.870 0.079 0.000 1.077 407 L CA 1.796 56.673 54.840 0.062 0.000 0.747 407 L CB -0.703 41.384 42.059 0.046 0.000 0.896 407 L HN 0.300 nan 8.230 nan 0.000 0.432 408 E N -0.739 119.521 120.200 0.100 0.000 2.049 408 E HA -0.237 4.111 4.350 -0.002 0.000 0.198 408 E C 2.023 178.768 176.600 0.240 0.000 1.007 408 E CA 2.357 58.864 56.400 0.177 0.000 0.809 408 E CB -0.157 29.618 29.700 0.126 0.000 0.749 408 E HN 0.378 nan 8.360 nan 0.000 0.450 409 V N 1.994 121.976 119.914 0.114 0.000 2.427 409 V HA -0.208 3.910 4.120 -0.002 0.000 0.248 409 V C 2.107 178.268 176.094 0.111 0.000 1.051 409 V CA 1.756 64.082 62.300 0.043 0.000 1.048 409 V CB -0.538 31.218 31.823 -0.111 0.000 0.666 409 V HN 0.322 nan 8.190 nan 0.000 0.456 410 N N -0.035 118.748 118.700 0.139 0.000 2.300 410 N HA -0.047 4.692 4.740 -0.002 0.000 0.179 410 N C 1.995 177.544 175.510 0.064 0.000 1.016 410 N CA 0.805 53.940 53.050 0.141 0.000 0.876 410 N CB -0.117 38.451 38.487 0.135 0.000 0.979 410 N HN 0.485 nan 8.380 nan 0.000 0.432 411 R N -0.025 120.499 120.500 0.039 0.000 2.075 411 R HA 0.004 4.343 4.340 -0.002 0.000 0.232 411 R C 1.819 178.060 176.300 -0.099 0.000 1.126 411 R CA 1.004 57.067 56.100 -0.062 0.000 0.963 411 R CB -0.313 29.910 30.300 -0.129 0.000 0.858 411 R HN 0.151 nan 8.270 nan 0.000 0.435 412 F N 0.688 120.643 119.950 0.008 0.000 2.293 412 F HA -0.052 4.474 4.527 -0.002 0.000 0.300 412 F C 2.481 178.278 175.800 -0.005 0.000 1.086 412 F CA 0.918 58.941 58.000 0.038 0.000 1.375 412 F CB -0.354 38.678 39.000 0.053 0.000 1.045 412 F HN 0.069 nan 8.300 nan 0.000 0.516 413 A N 0.289 123.166 122.820 0.096 0.000 1.986 413 A HA -0.181 4.137 4.320 -0.002 0.000 0.220 413 A C 2.204 179.751 177.584 -0.061 0.000 1.171 413 A CA 1.436 53.455 52.037 -0.029 0.000 0.640 413 A CB -1.068 17.971 19.000 0.066 0.000 0.811 413 A HN 0.432 nan 8.150 nan 0.000 0.451 414 L N -1.035 120.225 121.223 0.062 0.000 2.083 414 L HA -0.209 4.129 4.340 -0.002 0.000 0.209 414 L C 3.039 180.092 176.870 0.306 0.000 1.083 414 L CA 1.029 56.001 54.840 0.219 0.000 0.752 414 L CB -0.576 41.539 42.059 0.092 0.000 0.899 414 L HN 0.439 nan 8.230 nan 0.000 0.433 415 A N -0.863 122.067 122.820 0.183 0.000 1.969 415 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 415 A C 2.550 180.280 177.584 0.244 0.000 1.169 415 A CA 1.843 53.983 52.037 0.171 0.000 0.635 415 A CB -0.561 18.550 19.000 0.184 0.000 0.810 415 A HN 0.372 nan 8.150 nan 0.000 0.445 416 S N -0.946 114.857 115.700 0.173 0.000 2.359 416 S HA -0.228 4.241 4.470 -0.002 0.000 0.224 416 S C 2.064 176.708 174.600 0.073 0.000 1.035 416 S CA 1.596 59.840 58.200 0.073 0.000 1.018 416 S CB -0.602 62.483 63.200 -0.191 0.000 0.876 416 S HN 0.716 nan 8.310 nan 0.000 0.448 417 H N -0.544 118.595 119.070 0.115 0.000 2.321 417 H HA -0.056 4.498 4.556 -0.002 0.000 0.300 417 H C 1.962 177.091 175.328 -0.333 0.000 1.087 417 H CA 1.618 57.624 56.048 -0.069 0.000 1.319 417 H CB -0.977 28.771 29.762 -0.024 0.000 1.379 417 H HN 0.547 nan 8.280 nan 0.000 0.501 418 F N 0.619 120.420 119.950 -0.248 0.000 2.113 418 F HA -0.137 4.389 4.527 -0.002 0.000 0.297 418 F C 2.656 178.288 175.800 -0.281 0.000 1.103 418 F CA 0.735 58.465 58.000 -0.450 0.000 1.248 418 F CB -0.219 38.578 39.000 -0.339 0.000 0.999 418 F HN 0.010 nan 8.300 nan 0.000 0.475 419 L N -0.996 120.229 121.223 0.003 0.000 1.994 419 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 419 L C 2.118 178.917 176.870 -0.118 0.000 1.071 419 L CA 1.948 56.695 54.840 -0.155 0.000 0.745 419 L CB -0.568 41.183 42.059 -0.513 0.000 0.892 419 L HN 0.228 nan 8.230 nan 0.000 0.431 420 W N -0.439 120.901 121.300 0.067 0.000 2.436 420 W HA 0.006 4.664 4.660 -0.002 0.000 0.284 420 W C 2.393 178.981 176.519 0.115 0.000 1.225 420 W CA 0.473 57.873 57.345 0.091 0.000 1.271 420 W CB -0.633 28.841 29.460 0.024 0.000 1.114 420 W HN 0.267 nan 8.180 nan 0.000 0.559 421 G N 0.990 109.799 108.800 0.015 0.000 2.459 421 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.217 421 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.217 421 G C 1.440 176.457 174.900 0.195 0.000 1.183 421 G CA 1.087 46.106 45.100 -0.134 0.000 0.776 421 G HN 0.167 nan 8.290 nan 0.000 0.552 422 L N -1.262 120.069 121.223 0.180 0.000 2.042 422 L HA -0.081 4.257 4.340 -0.002 0.000 0.210 422 L C 2.621 179.516 176.870 0.042 0.000 1.076 422 L CA 1.481 56.460 54.840 0.232 0.000 0.749 422 L CB -0.420 41.833 42.059 0.324 0.000 0.893 422 L HN 0.490 nan 8.230 nan 0.000 0.432 423 W N 0.262 121.419 121.300 -0.239 0.000 2.338 423 W HA -0.280 4.379 4.660 -0.002 0.000 0.304 423 W C 2.890 179.304 176.519 -0.175 0.000 1.212 423 W CA 1.919 58.949 57.345 -0.525 0.000 1.264 423 W CB -0.186 29.189 29.460 -0.141 0.000 1.142 423 W HN 0.001 nan 8.180 nan 0.000 0.512 424 S N 0.122 115.967 115.700 0.243 0.000 2.368 424 S HA -0.187 4.281 4.470 -0.002 0.000 0.224 424 S C 1.844 176.466 174.600 0.036 0.000 1.029 424 S CA 1.715 60.045 58.200 0.217 0.000 0.988 424 S CB -0.520 63.098 63.200 0.696 0.000 0.838 424 S HN 0.326 nan 8.310 nan 0.000 0.462 425 I N 1.037 121.670 120.570 0.105 0.000 2.127 425 I HA -0.170 3.999 4.170 -0.002 0.000 0.241 425 I C 2.251 178.364 176.117 -0.008 0.000 1.075 425 I CA 1.148 62.528 61.300 0.132 0.000 1.334 425 I CB -0.677 37.423 38.000 0.168 0.000 1.040 425 I HN 0.175 nan 8.210 nan 0.000 0.405 426 V N 0.460 120.260 119.914 -0.190 0.000 2.287 426 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 426 V C 2.573 178.429 176.094 -0.398 0.000 1.053 426 V CA 1.693 63.826 62.300 -0.278 0.000 1.027 426 V CB -0.741 30.855 31.823 -0.379 0.000 0.646 426 V HN 0.450 nan 8.190 nan 0.000 0.447 427 Q N 0.018 119.388 119.800 -0.718 0.000 2.124 427 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 427 Q C 2.446 178.026 176.000 -0.701 0.000 0.977 427 Q CA 1.914 57.133 55.803 -0.972 0.000 0.850 427 Q CB -1.013 26.630 28.738 -1.824 0.000 0.901 427 Q HN 0.651 nan 8.270 nan 0.000 0.429 428 A N 1.150 123.756 122.820 -0.357 0.000 1.917 428 A HA -0.275 4.044 4.320 -0.002 0.000 0.219 428 A C 2.181 179.876 177.584 0.185 0.000 1.182 428 A CA 2.221 54.301 52.037 0.072 0.000 0.633 428 A CB -0.398 18.739 19.000 0.229 0.000 0.819 428 A HN 0.259 nan 8.150 nan 0.000 0.448 429 K N 0.347 120.864 120.400 0.194 0.000 2.001 429 K HA -0.036 4.283 4.320 -0.002 0.000 0.208 429 K C 1.764 178.377 176.600 0.021 0.000 1.048 429 K CA 1.942 58.317 56.287 0.147 0.000 0.932 429 K CB -0.429 32.052 32.500 -0.033 0.000 0.715 429 K HN 0.657 nan 8.250 nan 0.000 0.437 430 I N -2.539 117.981 120.570 -0.084 0.000 3.645 430 I HA 0.168 4.337 4.170 -0.002 0.000 0.300 430 I C 0.733 176.797 176.117 -0.090 0.000 1.260 430 I CA -0.219 61.030 61.300 -0.085 0.000 1.365 430 I CB 0.219 38.157 38.000 -0.104 0.000 1.077 430 I HN -0.034 nan 8.210 nan 0.000 0.439 431 S N 1.150 116.756 115.700 -0.157 0.000 2.617 431 S HA 0.279 4.748 4.470 -0.002 0.000 0.269 431 S C 1.047 175.673 174.600 0.044 0.000 1.292 431 S CA 0.139 58.280 58.200 -0.097 0.000 1.010 431 S CB 1.086 64.145 63.200 -0.236 0.000 0.944 431 S HN 0.540 nan 8.310 nan 0.000 0.536 432 S N 2.629 118.376 115.700 0.078 0.000 2.603 432 S HA 0.331 4.800 4.470 -0.002 0.000 0.232 432 S C 0.219 174.890 174.600 0.118 0.000 1.016 432 S CA -0.451 57.809 58.200 0.099 0.000 0.976 432 S CB -0.449 62.789 63.200 0.063 0.000 0.921 432 S HN 0.621 nan 8.310 nan 0.000 0.516 433 I N 2.862 123.525 120.570 0.155 0.000 2.648 433 I HA 0.099 4.267 4.170 -0.002 0.000 0.284 433 I C 0.619 176.816 176.117 0.134 0.000 1.153 433 I CA -0.060 61.314 61.300 0.122 0.000 1.426 433 I CB 0.734 38.814 38.000 0.132 0.000 1.381 433 I HN 0.144 nan 8.210 nan 0.000 0.571 434 E N 6.977 127.169 120.200 -0.013 0.000 2.166 434 E HA 0.287 4.636 4.350 -0.002 0.000 0.279 434 E C -1.143 175.365 176.600 -0.154 0.000 1.095 434 E CA -0.053 56.303 56.400 -0.073 0.000 0.888 434 E CB 0.235 29.797 29.700 -0.229 0.000 1.041 434 E HN 0.380 nan 8.360 nan 0.000 0.414 435 F N 1.776 121.621 119.950 -0.175 0.000 2.704 435 F HA 0.475 5.000 4.527 -0.002 0.000 0.312 435 F C 0.316 175.985 175.800 -0.219 0.000 1.108 435 F CA -0.339 57.508 58.000 -0.255 0.000 1.005 435 F CB 1.473 40.041 39.000 -0.720 0.000 1.277 435 F HN 0.549 nan 8.300 nan 0.000 0.445 436 G N 4.062 112.469 108.800 -0.655 0.000 3.008 436 G HA2 0.104 4.063 3.960 -0.002 0.000 0.272 436 G HA3 0.104 4.063 3.960 -0.002 0.000 0.272 436 G C 0.035 174.867 174.900 -0.114 0.000 0.764 436 G CA 0.020 44.873 45.100 -0.412 0.000 2.029 436 G HN 0.714 nan 8.290 nan 0.000 0.587 437 Y N 1.227 121.667 120.300 0.233 0.000 2.224 437 Y HA -0.121 4.427 4.550 -0.002 0.000 0.289 437 Y C 2.738 178.809 175.900 0.284 0.000 1.146 437 Y CA 1.122 59.444 58.100 0.369 0.000 1.182 437 Y CB -0.013 38.613 38.460 0.277 0.000 0.983 437 Y HN 0.342 nan 8.280 nan 0.000 0.524 438 M N -0.453 119.347 119.600 0.334 0.000 2.200 438 M HA -0.162 4.316 4.480 -0.002 0.000 0.265 438 M C 1.348 177.793 176.300 0.242 0.000 1.066 438 M CA 1.355 56.794 55.300 0.232 0.000 1.127 438 M CB -0.937 31.712 32.600 0.082 0.000 1.379 438 M HN 0.188 nan 8.290 nan 0.000 0.420 439 D N -0.789 119.762 120.400 0.252 0.000 2.144 439 D HA -0.165 4.474 4.640 -0.002 0.000 0.200 439 D C 1.862 178.382 176.300 0.367 0.000 0.978 439 D CA 1.007 55.180 54.000 0.289 0.000 0.833 439 D CB -0.377 40.578 40.800 0.257 0.000 0.961 439 D HN 0.358 nan 8.370 nan 0.000 0.470 440 Y N 1.618 122.009 120.300 0.151 0.000 2.163 440 Y HA -0.119 4.430 4.550 -0.002 0.000 0.288 440 Y C 2.267 178.170 175.900 0.006 0.000 1.136 440 Y CA 1.545 59.511 58.100 -0.225 0.000 1.147 440 Y CB -0.519 37.798 38.460 -0.238 0.000 0.987 440 Y HN -0.054 nan 8.280 nan 0.000 0.509 441 A N 0.093 123.021 122.820 0.180 0.000 1.903 441 A HA -0.354 3.965 4.320 -0.002 0.000 0.219 441 A C 2.161 179.876 177.584 0.218 0.000 1.191 441 A CA 2.317 54.466 52.037 0.187 0.000 0.638 441 A CB -1.038 18.159 19.000 0.328 0.000 0.823 441 A HN 0.578 nan 8.150 nan 0.000 0.451 442 Q N -0.443 119.495 119.800 0.230 0.000 2.084 442 Q HA -0.010 4.329 4.340 -0.002 0.000 0.202 442 Q C 2.077 178.185 176.000 0.180 0.000 0.978 442 Q CA 2.127 58.084 55.803 0.257 0.000 0.844 442 Q CB -0.641 28.230 28.738 0.222 0.000 0.898 442 Q HN 0.583 nan 8.270 nan 0.000 0.426 443 A N 0.323 123.200 122.820 0.095 0.000 1.908 443 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 443 A C 2.005 179.554 177.584 -0.058 0.000 1.181 443 A CA 1.549 53.627 52.037 0.069 0.000 0.627 443 A CB -0.435 18.659 19.000 0.157 0.000 0.818 443 A HN 0.228 nan 8.150 nan 0.000 0.445 444 R N -1.213 119.125 120.500 -0.270 0.000 2.075 444 R HA -0.012 4.326 4.340 -0.002 0.000 0.232 444 R C 1.771 177.856 176.300 -0.358 0.000 1.126 444 R CA 1.149 57.045 56.100 -0.339 0.000 0.963 444 R CB -1.240 28.766 30.300 -0.489 0.000 0.858 444 R HN 0.582 nan 8.270 nan 0.000 0.435 445 F N 1.685 121.563 119.950 -0.120 0.000 2.186 445 F HA -0.129 4.397 4.527 -0.002 0.000 0.299 445 F C 1.965 177.754 175.800 -0.018 0.000 1.090 445 F CA 1.220 59.140 58.000 -0.133 0.000 1.307 445 F CB -0.373 38.596 39.000 -0.051 0.000 1.019 445 F HN -0.001 nan 8.300 nan 0.000 0.489 446 D N 0.086 120.605 120.400 0.198 0.000 2.104 446 D HA -0.178 4.460 4.640 -0.002 0.000 0.194 446 D C 2.358 178.682 176.300 0.041 0.000 0.994 446 D CA 1.560 55.658 54.000 0.163 0.000 0.830 446 D CB -0.639 40.233 40.800 0.120 0.000 0.959 446 D HN 0.227 nan 8.370 nan 0.000 0.452 447 A N -0.178 122.549 122.820 -0.155 0.000 1.930 447 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 447 A C 2.166 179.484 177.584 -0.443 0.000 1.175 447 A CA 1.169 52.983 52.037 -0.372 0.000 0.627 447 A CB -1.002 17.637 19.000 -0.601 0.000 0.815 447 A HN 0.359 nan 8.150 nan 0.000 0.443 448 Y N -0.484 119.459 120.300 -0.595 0.000 2.128 448 Y HA -0.251 4.298 4.550 -0.002 0.000 0.284 448 Y C 1.863 177.600 175.900 -0.271 0.000 1.154 448 Y CA 2.189 60.066 58.100 -0.371 0.000 1.149 448 Y CB -0.401 37.797 38.460 -0.436 0.000 0.976 448 Y HN 0.270 nan 8.280 nan 0.000 0.505 449 F N -0.805 119.163 119.950 0.030 0.000 2.206 449 F HA -0.132 4.394 4.527 -0.002 0.000 0.298 449 F C 2.800 178.548 175.800 -0.086 0.000 1.090 449 F CA 1.696 59.662 58.000 -0.057 0.000 1.323 449 F CB -1.150 37.846 39.000 -0.006 0.000 1.028 449 F HN 0.263 nan 8.300 nan 0.000 0.492 450 H N 0.636 119.717 119.070 0.019 0.000 2.319 450 H HA -0.163 4.391 4.556 -0.002 0.000 0.299 450 H C 1.792 177.054 175.328 -0.110 0.000 1.092 450 H CA 2.213 58.234 56.048 -0.045 0.000 1.302 450 H CB -0.055 29.668 29.762 -0.066 0.000 1.373 450 H HN 0.345 nan 8.280 nan 0.000 0.497 451 Q N 0.165 119.917 119.800 -0.081 0.000 2.187 451 Q HA -0.077 4.261 4.340 -0.002 0.000 0.199 451 Q C 2.453 178.325 176.000 -0.212 0.000 0.957 451 Q CA 0.670 56.374 55.803 -0.164 0.000 0.857 451 Q CB 0.187 28.840 28.738 -0.142 0.000 0.929 451 Q HN 0.360 nan 8.270 nan 0.000 0.453 452 K N 1.278 121.514 120.400 -0.274 0.000 2.103 452 K HA -0.220 4.099 4.320 -0.002 0.000 0.207 452 K C 2.097 178.607 176.600 -0.151 0.000 1.048 452 K CA 1.249 57.377 56.287 -0.266 0.000 0.930 452 K CB 0.021 32.305 32.500 -0.359 0.000 0.716 452 K HN -0.009 nan 8.250 nan 0.000 0.444 453 R N 0.714 121.132 120.500 -0.137 0.000 2.062 453 R HA -0.095 4.244 4.340 -0.002 0.000 0.231 453 R C 2.008 178.219 176.300 -0.147 0.000 1.136 453 R CA 1.797 57.824 56.100 -0.121 0.000 0.948 453 R CB 0.013 30.235 30.300 -0.130 0.000 0.845 453 R HN 0.124 nan 8.270 nan 0.000 0.430 454 K N 0.349 120.622 120.400 -0.212 0.000 2.097 454 K HA -0.114 4.204 4.320 -0.002 0.000 0.206 454 K C 2.122 178.653 176.600 -0.115 0.000 1.049 454 K CA 1.183 57.364 56.287 -0.178 0.000 0.933 454 K CB -0.115 32.252 32.500 -0.221 0.000 0.717 454 K HN 0.235 nan 8.250 nan 0.000 0.442 455 L N 0.078 121.233 121.223 -0.114 0.000 2.141 455 L HA -0.088 4.251 4.340 -0.002 0.000 0.209 455 L C 1.137 177.968 176.870 -0.066 0.000 1.094 455 L CA 0.792 55.583 54.840 -0.081 0.000 0.763 455 L CB -0.442 41.565 42.059 -0.088 0.000 0.908 455 L HN 0.442 nan 8.230 nan 0.000 0.437 456 G N 0.000 108.757 108.800 -0.071 0.000 5.446 456 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 456 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 456 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 456 G HN 0.000 nan 8.290 nan 0.000 0.925