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 3g15_1_A DATA FIRST_RESID 81 DATA SEQUENCE EQPEPRTRRR AYLWCKEFLP GAWRGLREDE FHISVIRGGL SNMLFQCSLP DATA SEQUENCE DTTATLGDEP RKVLLRLYGA XXXXXXXXXX XXXXXXXXXX XXXAEAMVLE 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 QKRKLGV 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 0.000 176.644 176.600 0.073 0.000 1.382 81 E CA 0.000 56.430 56.400 0.050 0.000 0.976 81 E CB 0.000 29.729 29.700 0.048 0.000 0.812 82 Q N 2.072 121.913 119.800 0.067 0.000 2.259 82 Q HA 0.558 5.160 4.340 0.437 0.000 0.249 82 Q C -1.920 174.146 176.000 0.109 0.000 0.914 82 Q CA -1.684 54.164 55.803 0.076 0.000 0.904 82 Q CB 1.533 30.296 28.738 0.042 0.000 1.213 82 Q HN 0.646 nan 8.270 nan 0.000 0.428 83 P HA 0.139 nan 4.420 nan 0.000 0.275 83 P C -0.281 177.068 177.300 0.083 0.000 1.266 83 P CA -0.389 62.807 63.100 0.160 0.000 0.793 83 P CB 0.896 32.659 31.700 0.105 0.000 1.074 84 E N 0.653 120.900 120.200 0.079 0.000 2.392 84 E HA 0.102 4.714 4.350 0.437 0.000 0.259 84 E C -1.592 175.018 176.600 0.017 0.000 1.108 84 E CA -1.783 54.644 56.400 0.045 0.000 0.916 84 E CB -0.548 29.182 29.700 0.051 0.000 0.989 84 E HN 0.283 nan 8.360 nan 0.000 0.432 85 P HA -0.122 nan 4.420 nan 0.000 0.216 85 P C 1.360 178.643 177.300 -0.029 0.000 1.150 85 P CA 1.351 64.444 63.100 -0.012 0.000 0.837 85 P CB 0.196 31.887 31.700 -0.015 0.000 0.786 86 R N -0.690 119.795 120.500 -0.025 0.000 2.083 86 R HA -0.114 4.488 4.340 0.437 0.000 0.237 86 R C 1.951 178.208 176.300 -0.073 0.000 1.137 86 R CA 2.157 58.231 56.100 -0.045 0.000 0.951 86 R CB -0.924 29.364 30.300 -0.021 0.000 0.851 86 R HN 0.102 nan 8.270 nan 0.000 0.434 87 T N 0.489 115.011 114.554 -0.052 0.000 2.708 87 T HA -0.163 4.449 4.350 0.437 0.000 0.266 87 T C 1.728 176.350 174.700 -0.131 0.000 1.037 87 T CA 1.450 63.491 62.100 -0.098 0.000 1.146 87 T CB -0.259 68.542 68.868 -0.112 0.000 0.865 87 T HN 0.331 nan 8.240 nan 0.000 0.435 88 R N 1.018 121.479 120.500 -0.064 0.000 2.083 88 R HA -0.177 4.425 4.340 0.437 0.000 0.237 88 R C 2.827 179.120 176.300 -0.012 0.000 1.137 88 R CA 2.000 58.121 56.100 0.035 0.000 0.951 88 R CB -0.312 30.025 30.300 0.061 0.000 0.851 88 R HN 0.368 nan 8.270 nan 0.000 0.434 89 R N 1.235 121.685 120.500 -0.084 0.000 2.073 89 R HA -0.111 4.492 4.340 0.437 0.000 0.234 89 R C 2.325 178.475 176.300 -0.249 0.000 1.134 89 R CA 1.844 57.871 56.100 -0.122 0.000 0.952 89 R CB -1.152 29.076 30.300 -0.119 0.000 0.850 89 R HN 0.439 nan 8.270 nan 0.000 0.433 90 R N -0.278 120.000 120.500 -0.370 0.000 2.075 90 R HA 0.066 4.669 4.340 0.437 0.000 0.232 90 R C 2.864 178.634 176.300 -0.883 0.000 1.126 90 R CA 1.192 56.815 56.100 -0.795 0.000 0.963 90 R CB -0.441 29.357 30.300 -0.836 0.000 0.858 90 R HN 0.529 nan 8.270 nan 0.000 0.435 91 A N 0.889 123.506 122.820 -0.338 0.000 1.877 91 A HA -0.245 4.337 4.320 0.437 0.000 0.216 91 A C 2.001 179.411 177.584 -0.289 0.000 1.186 91 A CA 1.402 53.434 52.037 -0.008 0.000 0.620 91 A CB -0.857 18.245 19.000 0.171 0.000 0.822 91 A HN 0.462 nan 8.150 nan 0.000 0.443 92 Y N 0.682 120.472 120.300 -0.849 0.000 2.069 92 Y HA -0.255 4.557 4.550 0.437 0.000 0.278 92 Y C 1.926 177.459 175.900 -0.612 0.000 1.175 92 Y CA 2.095 59.417 58.100 -1.298 0.000 1.134 92 Y CB -0.572 37.331 38.460 -0.929 0.000 0.965 92 Y HN 0.221 nan 8.280 nan 0.000 0.498 93 L N -1.679 119.105 121.223 -0.732 0.000 2.056 93 L HA -0.228 4.374 4.340 0.437 0.000 0.207 93 L C 2.485 179.094 176.870 -0.434 0.000 1.078 93 L CA 0.922 55.346 54.840 -0.694 0.000 0.749 93 L CB -0.734 40.976 42.059 -0.581 0.000 0.901 93 L HN 0.344 nan 8.230 nan 0.000 0.433 94 W N -0.420 120.658 121.300 -0.370 0.000 2.358 94 W HA -0.178 4.747 4.660 0.441 0.000 0.303 94 W C 2.677 179.089 176.519 -0.178 0.000 1.208 94 W CA 0.626 57.758 57.345 -0.355 0.000 1.274 94 W CB -1.278 27.733 29.460 -0.749 0.000 1.138 94 W HN 0.247 nan 8.180 nan 0.000 0.515 95 C N -0.198 119.073 119.300 -0.048 0.000 2.432 95 C HA -0.168 4.554 4.460 0.437 0.000 0.277 95 C C 2.746 177.688 174.990 -0.079 0.000 1.249 95 C CA 1.233 60.162 59.018 -0.147 0.000 1.725 95 C CB -1.174 26.505 27.740 -0.102 0.000 2.028 95 C HN 0.322 nan 8.230 nan 0.000 0.477 96 K N 0.694 121.010 120.400 -0.141 0.000 2.097 96 K HA -0.165 4.417 4.320 0.437 0.000 0.206 96 K C 1.829 178.398 176.600 -0.052 0.000 1.049 96 K CA 1.514 57.737 56.287 -0.106 0.000 0.933 96 K CB -0.087 32.144 32.500 -0.449 0.000 0.717 96 K HN 0.579 nan 8.250 nan 0.000 0.442 97 E N -1.232 118.930 120.200 -0.063 0.000 2.216 97 E HA -0.026 4.586 4.350 0.437 0.000 0.192 97 E C 1.589 178.098 176.600 -0.152 0.000 0.973 97 E CA 0.460 56.796 56.400 -0.107 0.000 0.851 97 E CB 0.170 29.779 29.700 -0.151 0.000 0.804 97 E HN 0.276 nan 8.360 nan 0.000 0.477 98 F N 0.715 120.641 119.950 -0.041 0.000 2.530 98 F HA 0.154 4.944 4.527 0.438 0.000 0.292 98 F C 0.971 176.764 175.800 -0.013 0.000 1.109 98 F CA 0.147 58.150 58.000 0.004 0.000 1.450 98 F CB 0.502 39.532 39.000 0.050 0.000 1.114 98 F HN -0.187 nan 8.300 nan 0.000 0.560 99 L N 2.178 123.438 121.223 0.062 0.000 2.307 99 L HA 0.373 4.976 4.340 0.437 0.000 0.282 99 L C -2.190 174.736 176.870 0.094 0.000 1.051 99 L CA -2.135 52.669 54.840 -0.060 0.000 0.804 99 L CB 0.972 42.676 42.059 -0.591 0.000 1.197 99 L HN -0.264 nan 8.230 nan 0.000 0.431 100 P HA 0.345 nan 4.420 nan 0.000 0.282 100 P C 0.337 177.779 177.300 0.236 0.000 1.287 100 P CA 0.210 63.406 63.100 0.161 0.000 0.792 100 P CB 1.228 33.009 31.700 0.135 0.000 1.163 101 G N 0.202 109.099 108.800 0.163 0.000 2.531 101 G HA2 -0.294 3.929 3.960 0.437 0.000 0.274 101 G HA3 -0.294 3.929 3.960 0.437 0.000 0.274 101 G C 1.141 176.113 174.900 0.120 0.000 1.159 101 G CA 0.936 46.117 45.100 0.135 0.000 0.969 101 G HN 0.640 nan 8.290 nan 0.000 0.554 102 A N -0.986 121.871 122.820 0.061 0.000 2.067 102 A HA 0.148 4.730 4.320 0.437 0.000 0.219 102 A C 2.075 179.639 177.584 -0.033 0.000 1.158 102 A CA 2.083 54.096 52.037 -0.040 0.000 0.661 102 A CB -0.599 18.308 19.000 -0.156 0.000 0.801 102 A HN 0.822 nan 8.150 nan 0.000 0.452 103 W N -0.026 121.302 121.300 0.047 0.000 2.374 103 W HA -0.098 4.825 4.660 0.439 0.000 0.288 103 W C 2.361 178.896 176.519 0.028 0.000 1.218 103 W CA 0.953 58.332 57.345 0.057 0.000 1.245 103 W CB -0.052 29.439 29.460 0.051 0.000 1.126 103 W HN 0.167 nan 8.180 nan 0.000 0.545 104 R N -0.576 120.068 120.500 0.240 0.000 2.115 104 R HA -0.027 4.575 4.340 0.437 0.000 0.230 104 R C 1.973 178.320 176.300 0.078 0.000 1.111 104 R CA 1.464 57.638 56.100 0.123 0.000 0.976 104 R CB -1.299 29.053 30.300 0.087 0.000 0.870 104 R HN 0.276 nan 8.270 nan 0.000 0.445 105 G N 0.213 109.061 108.800 0.079 0.000 3.502 105 G HA2 0.140 4.362 3.960 0.437 0.000 0.267 105 G HA3 0.140 4.362 3.960 0.437 0.000 0.267 105 G C 0.005 174.952 174.900 0.079 0.000 1.090 105 G CA -0.419 44.717 45.100 0.060 0.000 0.795 105 G HN 0.039 nan 8.290 nan 0.000 0.535 106 L N 1.527 122.824 121.223 0.123 0.000 2.416 106 L HA 0.405 5.008 4.340 0.437 0.000 0.272 106 L C 0.644 177.667 176.870 0.255 0.000 1.161 106 L CA -0.386 54.554 54.840 0.166 0.000 0.845 106 L CB 0.550 42.754 42.059 0.241 0.000 1.119 106 L HN 0.093 nan 8.230 nan 0.000 0.464 107 R N 2.968 123.559 120.500 0.153 0.000 2.528 107 R HA 0.126 4.729 4.340 0.437 0.000 0.271 107 R C 0.965 177.191 176.300 -0.124 0.000 1.056 107 R CA -0.699 55.444 56.100 0.072 0.000 1.117 107 R CB 0.641 30.938 30.300 -0.005 0.000 1.085 107 R HN 0.642 nan 8.270 nan 0.000 0.530 108 E N 2.176 122.070 120.200 -0.511 0.000 2.097 108 E HA -0.253 4.360 4.350 0.437 0.000 0.196 108 E C 0.915 177.267 176.600 -0.412 0.000 1.000 108 E CA 2.427 58.216 56.400 -1.019 0.000 0.804 108 E CB -0.011 29.207 29.700 -0.803 0.000 0.740 108 E HN 0.749 nan 8.360 nan 0.000 0.454 109 D N -0.709 119.551 120.400 -0.234 0.000 2.310 109 D HA -0.128 4.774 4.640 0.437 0.000 0.212 109 D C 1.361 177.584 176.300 -0.128 0.000 0.965 109 D CA 0.935 54.844 54.000 -0.151 0.000 0.879 109 D CB -0.199 40.536 40.800 -0.109 0.000 0.921 109 D HN 0.270 nan 8.370 nan 0.000 0.510 110 E N -0.974 119.177 120.200 -0.082 0.000 2.478 110 E HA 0.040 4.652 4.350 0.437 0.000 0.194 110 E C -0.209 176.391 176.600 -0.001 0.000 1.045 110 E CA -0.355 56.023 56.400 -0.036 0.000 0.868 110 E CB 0.053 29.766 29.700 0.023 0.000 0.885 110 E HN 0.308 nan 8.360 nan 0.000 0.505 111 F N 1.951 121.815 119.950 -0.143 0.000 2.467 111 F HA 0.136 4.925 4.527 0.436 0.000 0.362 111 F C -0.254 175.465 175.800 -0.135 0.000 1.090 111 F CA -0.339 57.657 58.000 -0.006 0.000 1.202 111 F CB 0.328 39.367 39.000 0.063 0.000 1.113 111 F HN -0.114 nan 8.300 nan 0.000 0.541 112 H N 6.709 125.468 119.070 -0.518 0.000 2.481 112 H HA 0.593 5.411 4.556 0.437 0.000 0.333 112 H C -0.668 174.257 175.328 -0.671 0.000 1.066 112 H CA -0.557 55.225 56.048 -0.444 0.000 1.209 112 H CB 1.565 31.186 29.762 -0.234 0.000 1.445 112 H HN 0.701 nan 8.280 nan 0.000 0.488 113 I N 2.600 122.953 120.570 -0.363 0.000 2.644 113 I HA 0.469 4.902 4.170 0.437 0.000 0.291 113 I C -1.123 174.986 176.117 -0.014 0.000 1.180 113 I CA -0.348 60.817 61.300 -0.224 0.000 1.040 113 I CB 1.250 39.114 38.000 -0.226 0.000 1.255 113 I HN 0.723 nan 8.210 nan 0.000 0.422 114 S N 5.914 121.657 115.700 0.072 0.000 2.548 114 S HA 0.673 5.406 4.470 0.437 0.000 0.286 114 S C -0.943 173.783 174.600 0.211 0.000 1.098 114 S CA -0.754 57.514 58.200 0.114 0.000 0.930 114 S CB 1.888 65.116 63.200 0.047 0.000 1.070 114 S HN 0.401 nan 8.310 nan 0.000 0.480 115 V N 3.439 123.468 119.914 0.191 0.000 2.555 115 V HA 0.248 4.630 4.120 0.437 0.000 0.286 115 V C 0.914 176.996 176.094 -0.020 0.000 1.044 115 V CA -0.151 62.204 62.300 0.090 0.000 1.026 115 V CB 0.361 32.229 31.823 0.074 0.000 0.981 115 V HN 0.958 nan 8.190 nan 0.000 0.480 116 I N 3.175 123.670 120.570 -0.125 0.000 2.729 116 I HA 0.221 4.653 4.170 0.437 0.000 0.256 116 I C 1.150 177.195 176.117 -0.121 0.000 1.115 116 I CA 0.551 61.806 61.300 -0.075 0.000 1.446 116 I CB 0.262 38.247 38.000 -0.025 0.000 1.176 116 I HN 0.524 nan 8.210 nan 0.000 0.446 117 R N 0.443 120.797 120.500 -0.243 0.000 2.522 117 R HA 0.464 5.066 4.340 0.437 0.000 0.283 117 R C -0.504 175.631 176.300 -0.275 0.000 1.074 117 R CA -0.355 55.624 56.100 -0.203 0.000 0.925 117 R CB 1.687 31.895 30.300 -0.152 0.000 1.205 117 R HN 0.127 nan 8.270 nan 0.000 0.436 118 G N 0.994 109.706 108.800 -0.146 0.000 2.641 118 G HA2 0.715 4.937 3.960 0.437 0.000 0.239 118 G HA3 0.715 4.937 3.960 0.437 0.000 0.239 118 G C 0.070 174.949 174.900 -0.035 0.000 1.402 118 G CA -0.147 44.908 45.100 -0.075 0.000 1.046 118 G HN 0.994 nan 8.290 nan 0.000 0.565 119 G N -2.212 106.596 108.800 0.013 0.000 2.447 119 G HA2 -0.086 4.137 3.960 0.437 0.000 0.220 119 G HA3 -0.086 4.137 3.960 0.437 0.000 0.220 119 G C 0.460 175.391 174.900 0.052 0.000 1.261 119 G CA -0.047 45.067 45.100 0.023 0.000 1.000 119 G HN 0.947 nan 8.290 nan 0.000 0.515 120 L N 0.106 121.358 121.223 0.049 0.000 2.513 120 L HA 0.477 5.079 4.340 0.437 0.000 0.222 120 L C 1.274 178.185 176.870 0.069 0.000 1.096 120 L CA 1.089 55.966 54.840 0.062 0.000 0.857 120 L CB 0.476 42.567 42.059 0.052 0.000 1.026 120 L HN 0.570 nan 8.230 nan 0.000 0.469 121 S N -0.468 115.266 115.700 0.057 0.000 2.540 121 S HA 0.353 5.085 4.470 0.437 0.000 0.275 121 S C -0.524 174.103 174.600 0.045 0.000 1.123 121 S CA -0.626 57.611 58.200 0.062 0.000 0.907 121 S CB 0.922 64.153 63.200 0.052 0.000 1.081 121 S HN 0.441 nan 8.310 nan 0.000 0.476 122 N N 1.414 120.151 118.700 0.062 0.000 2.725 122 N HA -0.187 4.815 4.740 0.437 0.000 0.251 122 N C -0.891 174.605 175.510 -0.024 0.000 1.031 122 N CA 0.617 53.687 53.050 0.034 0.000 0.720 122 N CB -1.298 37.201 38.487 0.021 0.000 0.930 122 N HN 0.478 nan 8.380 nan 0.000 0.543 123 M N 0.695 120.285 119.600 -0.017 0.000 2.233 123 M HA 0.358 5.100 4.480 0.437 0.000 0.350 123 M C 0.215 176.356 176.300 -0.265 0.000 1.176 123 M CA 0.428 55.637 55.300 -0.152 0.000 1.150 123 M CB 0.772 33.350 32.600 -0.037 0.000 1.530 123 M HN 0.123 nan 8.290 nan 0.000 0.459 124 L N 3.169 124.075 121.223 -0.528 0.000 2.365 124 L HA 0.729 5.331 4.340 0.437 0.000 0.273 124 L C -1.296 175.137 176.870 -0.728 0.000 1.000 124 L CA -0.461 54.141 54.840 -0.398 0.000 0.819 124 L CB 1.286 43.245 42.059 -0.167 0.000 1.284 124 L HN 0.556 nan 8.230 nan 0.000 0.418 125 F N 0.239 120.235 119.950 0.078 0.000 2.588 125 F HA 0.434 5.224 4.527 0.437 0.000 0.310 125 F C -0.140 175.706 175.800 0.077 0.000 1.082 125 F CA -0.642 57.406 58.000 0.079 0.000 0.929 125 F CB 2.023 41.085 39.000 0.103 0.000 1.254 125 F HN 0.366 nan 8.300 nan 0.000 0.455 126 Q N 1.943 121.858 119.800 0.193 0.000 2.271 126 Q HA 0.621 5.224 4.340 0.437 0.000 0.258 126 Q C -1.639 174.379 176.000 0.029 0.000 0.936 126 Q CA -0.407 55.409 55.803 0.022 0.000 0.909 126 Q CB 1.401 30.002 28.738 -0.228 0.000 1.253 126 Q HN 0.855 nan 8.270 nan 0.000 0.440 127 C N 2.403 121.733 119.300 0.050 0.000 2.408 127 C HA 0.758 5.481 4.460 0.437 0.000 0.321 127 C C -0.373 174.752 174.990 0.225 0.000 1.245 127 C CA -0.520 58.553 59.018 0.092 0.000 1.523 127 C CB 1.331 29.220 27.740 0.248 0.000 2.178 127 C HN 0.801 nan 8.230 nan 0.000 0.488 128 S N 2.227 118.054 115.700 0.212 0.000 2.540 128 S HA 0.705 5.437 4.470 0.437 0.000 0.275 128 S C -0.870 173.737 174.600 0.011 0.000 1.123 128 S CA -0.506 57.792 58.200 0.163 0.000 0.907 128 S CB 0.685 63.850 63.200 -0.058 0.000 1.081 128 S HN 0.625 nan 8.310 nan 0.000 0.476 129 L N 3.670 124.742 121.223 -0.252 0.000 2.467 129 L HA 0.337 4.939 4.340 0.437 0.000 0.270 129 L C -2.006 174.736 176.870 -0.212 0.000 1.205 129 L CA -1.802 52.789 54.840 -0.415 0.000 0.828 129 L CB 0.043 41.789 42.059 -0.521 0.000 1.101 129 L HN 0.487 nan 8.230 nan 0.000 0.479 130 P HA -0.036 nan 4.420 nan 0.000 0.265 130 P C -0.237 176.960 177.300 -0.172 0.000 1.187 130 P CA 0.007 63.039 63.100 -0.114 0.000 0.766 130 P CB 0.464 32.177 31.700 0.021 0.000 0.820 131 D N 0.685 120.967 120.400 -0.197 0.000 2.221 131 D HA -0.120 4.782 4.640 0.437 0.000 0.204 131 D C 1.609 177.857 176.300 -0.086 0.000 0.982 131 D CA 1.737 55.656 54.000 -0.136 0.000 0.857 131 D CB -0.514 40.211 40.800 -0.125 0.000 0.934 131 D HN 0.463 nan 8.370 nan 0.000 0.475 132 T N -2.994 111.519 114.554 -0.070 0.000 3.113 132 T HA 0.036 4.649 4.350 0.437 0.000 0.256 132 T C 0.880 175.550 174.700 -0.050 0.000 1.131 132 T CA 0.033 62.105 62.100 -0.047 0.000 1.074 132 T CB -0.104 68.746 68.868 -0.029 0.000 0.944 132 T HN -0.187 nan 8.240 nan 0.000 0.516 133 T N 3.165 117.676 114.554 -0.072 0.000 2.743 133 T HA 0.646 5.258 4.350 0.437 0.000 0.293 133 T C 0.249 174.897 174.700 -0.087 0.000 0.945 133 T CA -0.544 61.505 62.100 -0.085 0.000 1.030 133 T CB 0.898 69.691 68.868 -0.124 0.000 0.912 133 T HN 0.513 nan 8.240 nan 0.000 0.483 134 A N 3.793 126.576 122.820 -0.062 0.000 2.354 134 A HA 0.567 5.150 4.320 0.437 0.000 0.269 134 A C 0.975 178.528 177.584 -0.052 0.000 1.109 134 A CA -0.770 51.239 52.037 -0.047 0.000 0.800 134 A CB 0.020 19.004 19.000 -0.027 0.000 1.045 134 A HN 0.835 nan 8.150 nan 0.000 0.489 135 T N 0.704 115.236 114.554 -0.036 0.000 2.899 135 T HA 0.442 5.054 4.350 0.437 0.000 0.295 135 T C 0.949 175.652 174.700 0.005 0.000 1.033 135 T CA -0.505 61.585 62.100 -0.017 0.000 1.084 135 T CB 0.536 69.413 68.868 0.014 0.000 0.979 135 T HN 0.409 nan 8.240 nan 0.000 0.532 136 L N 1.056 122.292 121.223 0.021 0.000 2.357 136 L HA 0.364 4.966 4.340 0.437 0.000 0.211 136 L C 1.728 178.621 176.870 0.039 0.000 1.075 136 L CA 0.537 55.394 54.840 0.028 0.000 0.830 136 L CB -0.550 41.529 42.059 0.033 0.000 0.996 136 L HN 0.954 nan 8.230 nan 0.000 0.467 137 G N -0.319 108.514 108.800 0.055 0.000 3.366 137 G HA2 0.092 4.315 3.960 0.437 0.000 0.179 137 G HA3 0.092 4.315 3.960 0.437 0.000 0.179 137 G C -0.830 174.114 174.900 0.073 0.000 1.143 137 G CA 0.417 45.554 45.100 0.062 0.000 0.810 137 G HN 0.157 nan 8.290 nan 0.000 0.697 138 D N 0.765 121.219 120.400 0.090 0.000 2.525 138 D HA 0.075 4.977 4.640 0.437 0.000 0.229 138 D C 0.455 176.837 176.300 0.136 0.000 1.202 138 D CA -0.327 53.735 54.000 0.105 0.000 0.828 138 D CB -0.174 40.686 40.800 0.099 0.000 1.008 138 D HN 0.450 nan 8.370 nan 0.000 0.493 139 E N 1.501 121.784 120.200 0.138 0.000 2.404 139 E HA 0.162 4.774 4.350 0.437 0.000 0.261 139 E C -2.196 174.495 176.600 0.152 0.000 1.074 139 E CA -1.403 55.091 56.400 0.157 0.000 0.917 139 E CB 0.324 30.164 29.700 0.232 0.000 0.965 139 E HN 0.044 nan 8.360 nan 0.000 0.433 140 P HA 0.162 nan 4.420 nan 0.000 0.275 140 P C 0.002 177.480 177.300 0.296 0.000 1.228 140 P CA -0.333 62.837 63.100 0.117 0.000 0.786 140 P CB 0.882 32.522 31.700 -0.101 0.000 0.927 141 R N 0.873 121.499 120.500 0.211 0.000 2.200 141 R HA 0.126 4.728 4.340 0.437 0.000 0.208 141 R C 1.008 177.466 176.300 0.263 0.000 1.033 141 R CA 0.964 57.167 56.100 0.172 0.000 1.000 141 R CB -0.121 30.213 30.300 0.057 0.000 0.906 141 R HN 0.499 nan 8.270 nan 0.000 0.462 142 K N 1.025 121.573 120.400 0.246 0.000 2.501 142 K HA 0.544 5.127 4.320 0.437 0.000 0.252 142 K C -0.687 176.024 176.600 0.184 0.000 0.934 142 K CA -0.650 55.745 56.287 0.180 0.000 0.797 142 K CB 1.852 34.345 32.500 -0.012 0.000 1.270 142 K HN 0.054 nan 8.250 nan 0.000 0.431 143 V N -1.356 118.642 119.914 0.140 0.000 3.102 143 V HA 0.867 5.250 4.120 0.437 0.000 0.312 143 V C -0.925 175.293 176.094 0.207 0.000 1.135 143 V CA -1.195 61.201 62.300 0.160 0.000 1.022 143 V CB 1.703 33.512 31.823 -0.023 0.000 1.056 143 V HN 0.902 nan 8.190 nan 0.000 0.436 144 L N 2.686 124.084 121.223 0.292 0.000 2.282 144 L HA 0.694 5.297 4.340 0.437 0.000 0.288 144 L C -0.619 176.358 176.870 0.180 0.000 1.033 144 L CA -0.420 54.590 54.840 0.282 0.000 0.807 144 L CB 1.131 43.374 42.059 0.307 0.000 1.209 144 L HN 0.848 nan 8.230 nan 0.000 0.423 145 L N 5.915 127.264 121.223 0.210 0.000 2.264 145 L HA 0.529 5.132 4.340 0.437 0.000 0.289 145 L C -0.423 176.549 176.870 0.170 0.000 1.044 145 L CA 0.005 54.960 54.840 0.192 0.000 0.807 145 L CB 0.814 43.053 42.059 0.301 0.000 1.192 145 L HN 0.726 nan 8.230 nan 0.000 0.425 146 R N 6.021 126.504 120.500 -0.029 0.000 2.310 146 R HA 0.555 5.158 4.340 0.437 0.000 0.324 146 R C -1.729 174.402 176.300 -0.281 0.000 0.955 146 R CA -0.602 55.426 56.100 -0.119 0.000 0.830 146 R CB 0.746 30.927 30.300 -0.198 0.000 1.154 146 R HN 0.752 nan 8.270 nan 0.000 0.458 147 L N 5.746 126.901 121.223 -0.114 0.000 2.287 147 L HA 0.292 4.895 4.340 0.437 0.000 0.287 147 L C 0.296 177.101 176.870 -0.109 0.000 1.022 147 L CA -0.805 53.935 54.840 -0.166 0.000 0.814 147 L CB 1.306 43.451 42.059 0.142 0.000 1.217 147 L HN 0.731 nan 8.230 nan 0.000 0.420 148 Y N 2.707 122.975 120.300 -0.052 0.000 2.145 148 Y HA -0.062 4.754 4.550 0.443 0.000 0.286 148 Y C 1.875 177.778 175.900 0.004 0.000 1.145 148 Y CA 0.681 58.753 58.100 -0.047 0.000 1.148 148 Y CB -0.826 37.590 38.460 -0.073 0.000 0.981 148 Y HN 0.826 nan 8.280 nan 0.000 0.507 149 G N -0.092 108.814 108.800 0.177 0.000 2.552 149 G HA2 -0.152 4.070 3.960 0.437 0.000 0.265 149 G HA3 -0.152 4.070 3.960 0.437 0.000 0.265 149 G C 0.450 175.421 174.900 0.119 0.000 1.234 149 G CA 0.022 45.205 45.100 0.137 0.000 0.944 149 G HN 0.773 nan 8.290 nan 0.000 0.568 175 E N 0.189 120.383 120.200 -0.010 0.000 2.047 175 E HA 0.178 4.790 4.350 0.437 0.000 0.191 175 E C 2.212 178.801 176.600 -0.019 0.000 0.987 175 E CA 2.313 58.712 56.400 -0.002 0.000 0.799 175 E CB -1.012 28.692 29.700 0.007 0.000 0.752 175 E HN 1.577 nan 8.360 nan 0.000 0.449 176 A N -0.229 122.569 122.820 -0.036 0.000 1.969 176 A HA 0.096 4.678 4.320 0.437 0.000 0.218 176 A C 2.398 179.927 177.584 -0.092 0.000 1.169 176 A CA 2.216 54.215 52.037 -0.064 0.000 0.635 176 A CB -0.365 18.600 19.000 -0.059 0.000 0.810 176 A HN 0.533 nan 8.150 nan 0.000 0.445 177 M N -0.066 119.476 119.600 -0.097 0.000 2.067 177 M HA -0.091 4.651 4.480 0.437 0.000 0.260 177 M C 1.859 178.123 176.300 -0.059 0.000 1.069 177 M CA 2.068 57.294 55.300 -0.122 0.000 1.117 177 M CB -0.572 31.957 32.600 -0.118 0.000 1.334 177 M HN 0.093 nan 8.290 nan 0.000 0.407 178 V N 0.363 120.266 119.914 -0.020 0.000 2.295 178 V HA -0.273 4.110 4.120 0.437 0.000 0.246 178 V C 2.495 178.623 176.094 0.056 0.000 1.049 178 V CA 1.881 64.196 62.300 0.025 0.000 1.024 178 V CB -0.927 30.922 31.823 0.042 0.000 0.648 178 V HN 0.550 nan 8.190 nan 0.000 0.447 179 L N -0.229 121.007 121.223 0.021 0.000 2.027 179 L HA -0.183 4.419 4.340 0.437 0.000 0.206 179 L C 2.616 179.471 176.870 -0.025 0.000 1.074 179 L CA 2.061 56.892 54.840 -0.016 0.000 0.745 179 L CB -0.634 41.281 42.059 -0.241 0.000 0.898 179 L HN 0.433 nan 8.230 nan 0.000 0.433 180 E N 0.172 120.346 120.200 -0.044 0.000 2.077 180 E HA -0.196 4.416 4.350 0.437 0.000 0.193 180 E C 2.184 178.851 176.600 0.111 0.000 0.989 180 E CA 1.672 58.080 56.400 0.013 0.000 0.800 180 E CB 0.161 29.829 29.700 -0.052 0.000 0.746 180 E HN 0.344 nan 8.360 nan 0.000 0.452 181 S N -0.230 115.511 115.700 0.068 0.000 2.368 181 S HA -0.112 4.620 4.470 0.437 0.000 0.224 181 S C 2.038 176.729 174.600 0.151 0.000 1.029 181 S CA 1.020 59.272 58.200 0.086 0.000 0.988 181 S CB -0.129 63.086 63.200 0.026 0.000 0.838 181 S HN 0.140 nan 8.310 nan 0.000 0.462 182 V N 2.312 122.318 119.914 0.153 0.000 2.343 182 V HA -0.190 4.192 4.120 0.437 0.000 0.247 182 V C 2.324 178.531 176.094 0.188 0.000 1.051 182 V CA 1.886 64.283 62.300 0.162 0.000 1.036 182 V CB -0.561 31.378 31.823 0.193 0.000 0.654 182 V HN 0.496 nan 8.190 nan 0.000 0.451 183 M N -1.054 118.723 119.600 0.295 0.000 2.086 183 M HA -0.228 4.514 4.480 0.437 0.000 0.261 183 M C 2.159 178.532 176.300 0.121 0.000 1.067 183 M CA 2.239 57.688 55.300 0.249 0.000 1.116 183 M CB -0.332 32.441 32.600 0.288 0.000 1.348 183 M HN 0.365 nan 8.290 nan 0.000 0.407 184 F N 0.777 120.785 119.950 0.096 0.000 2.095 184 F HA -0.244 4.542 4.527 0.432 0.000 0.298 184 F C 2.324 178.146 175.800 0.036 0.000 1.104 184 F CA 1.980 60.051 58.000 0.118 0.000 1.232 184 F CB -0.427 38.656 39.000 0.138 0.000 0.987 184 F HN 0.250 nan 8.300 nan 0.000 0.475 185 A N 0.457 123.423 122.820 0.243 0.000 1.908 185 A HA -0.188 4.395 4.320 0.437 0.000 0.218 185 A C 2.238 179.806 177.584 -0.027 0.000 1.181 185 A CA 2.044 54.147 52.037 0.110 0.000 0.627 185 A CB -1.172 17.882 19.000 0.090 0.000 0.818 185 A HN 0.503 nan 8.150 nan 0.000 0.445 186 I N -0.462 120.068 120.570 -0.068 0.000 2.202 186 I HA -0.244 4.189 4.170 0.437 0.000 0.242 186 I C 2.361 178.352 176.117 -0.210 0.000 1.091 186 I CA 1.115 62.327 61.300 -0.148 0.000 1.368 186 I CB -0.336 37.544 38.000 -0.200 0.000 1.058 186 I HN 0.285 nan 8.210 nan 0.000 0.410 187 L N 0.483 121.538 121.223 -0.279 0.000 2.083 187 L HA -0.202 4.401 4.340 0.437 0.000 0.209 187 L C 2.854 179.558 176.870 -0.276 0.000 1.083 187 L CA 1.240 55.863 54.840 -0.362 0.000 0.752 187 L CB -0.775 40.939 42.059 -0.574 0.000 0.899 187 L HN 0.246 nan 8.230 nan 0.000 0.433 188 A N -0.229 122.430 122.820 -0.268 0.000 1.877 188 A HA -0.200 4.382 4.320 0.437 0.000 0.216 188 A C 2.225 179.733 177.584 -0.126 0.000 1.186 188 A CA 1.514 53.438 52.037 -0.189 0.000 0.620 188 A CB -0.374 18.545 19.000 -0.135 0.000 0.822 188 A HN 0.335 nan 8.150 nan 0.000 0.443 189 E N -0.034 120.097 120.200 -0.114 0.000 2.118 189 E HA -0.157 4.455 4.350 0.437 0.000 0.195 189 E C 1.923 178.466 176.600 -0.096 0.000 0.992 189 E CA 1.022 57.367 56.400 -0.091 0.000 0.804 189 E CB -0.290 29.358 29.700 -0.086 0.000 0.741 189 E HN 0.620 nan 8.360 nan 0.000 0.458 190 R N 0.100 120.525 120.500 -0.125 0.000 2.310 190 R HA 0.108 4.710 4.340 0.437 0.000 0.202 190 R C 0.464 176.705 176.300 -0.099 0.000 0.933 190 R CA 0.282 56.310 56.100 -0.120 0.000 1.054 190 R CB 0.193 30.396 30.300 -0.162 0.000 0.985 190 R HN -0.080 nan 8.270 nan 0.000 0.489 191 S N -0.050 115.596 115.700 -0.090 0.000 3.561 191 S HA -0.138 4.594 4.470 0.437 0.000 0.318 191 S C 0.659 175.228 174.600 -0.052 0.000 1.181 191 S CA 0.454 58.617 58.200 -0.061 0.000 0.916 191 S CB -1.180 61.997 63.200 -0.039 0.000 0.966 191 S HN 0.270 nan 8.310 nan 0.000 0.550 192 L N -0.064 121.109 121.223 -0.083 0.000 2.416 192 L HA 0.374 4.976 4.340 0.437 0.000 0.216 192 L C 1.381 178.267 176.870 0.025 0.000 1.098 192 L CA 1.400 56.212 54.840 -0.045 0.000 0.840 192 L CB 0.119 42.107 42.059 -0.118 0.000 0.981 192 L HN 0.474 nan 8.230 nan 0.000 0.462 193 G N -2.163 106.616 108.800 -0.034 0.000 2.798 193 G HA2 0.560 4.783 3.960 0.437 0.000 0.286 193 G HA3 0.560 4.783 3.960 0.437 0.000 0.286 193 G C -2.893 171.969 174.900 -0.063 0.000 1.389 193 G CA -1.185 43.931 45.100 0.028 0.000 0.894 193 G HN -0.319 nan 8.290 nan 0.000 0.488 194 P HA 0.246 nan 4.420 nan 0.000 0.268 194 P C 0.080 177.377 177.300 -0.005 0.000 1.205 194 P CA -0.406 62.713 63.100 0.032 0.000 0.771 194 P CB 0.520 32.330 31.700 0.183 0.000 0.858 195 K N 1.532 121.928 120.400 -0.006 0.000 2.469 195 K HA 0.075 4.657 4.320 0.437 0.000 0.274 195 K C 0.221 176.780 176.600 -0.068 0.000 0.983 195 K CA -0.337 55.864 56.287 -0.143 0.000 0.974 195 K CB -0.269 32.013 32.500 -0.363 0.000 0.913 195 K HN 0.398 nan 8.250 nan 0.000 0.493 196 L N 2.710 123.881 121.223 -0.087 0.000 2.276 196 L HA 0.362 4.964 4.340 0.437 0.000 0.286 196 L C -0.180 176.593 176.870 -0.161 0.000 1.024 196 L CA -0.024 54.844 54.840 0.047 0.000 0.826 196 L CB 0.668 42.856 42.059 0.216 0.000 1.211 196 L HN 0.682 nan 8.230 nan 0.000 0.422 197 Y N 3.402 123.761 120.300 0.098 0.000 2.503 197 Y HA 0.562 5.375 4.550 0.438 0.000 0.277 197 Y C 1.350 177.315 175.900 0.108 0.000 1.102 197 Y CA 0.139 58.289 58.100 0.084 0.000 1.261 197 Y CB 0.555 39.042 38.460 0.046 0.000 1.096 197 Y HN 0.596 nan 8.280 nan 0.000 0.546 198 G N -0.304 108.594 108.800 0.164 0.000 2.732 198 G HA2 0.514 4.737 3.960 0.437 0.000 0.296 198 G HA3 0.514 4.737 3.960 0.437 0.000 0.296 198 G C -2.071 172.704 174.900 -0.207 0.000 1.448 198 G CA -0.506 44.647 45.100 0.088 0.000 0.911 198 G HN -0.024 nan 8.290 nan 0.000 0.528 199 I N 1.322 121.790 120.570 -0.170 0.000 2.569 199 I HA 0.845 5.277 4.170 0.437 0.000 0.290 199 I C -1.290 174.698 176.117 -0.215 0.000 1.088 199 I CA -1.196 59.877 61.300 -0.378 0.000 1.047 199 I CB 1.477 39.384 38.000 -0.154 0.000 1.237 199 I HN 0.571 nan 8.210 nan 0.000 0.421 200 F N 4.593 124.351 119.950 -0.320 0.000 2.745 200 F HA 0.660 5.451 4.527 0.441 0.000 0.316 200 F C -2.493 173.221 175.800 -0.144 0.000 1.155 200 F CA -1.836 56.035 58.000 -0.215 0.000 0.937 200 F CB -0.094 38.667 39.000 -0.400 0.000 1.361 200 F HN 0.102 nan 8.300 nan 0.000 0.472 201 P HA -0.089 nan 4.420 nan 0.000 0.218 201 P C 0.727 178.108 177.300 0.135 0.000 1.149 201 P CA 1.662 64.846 63.100 0.140 0.000 0.817 201 P CB 0.141 31.945 31.700 0.173 0.000 0.785 202 Q N -1.352 118.498 119.800 0.083 0.000 2.424 202 Q HA 0.332 4.934 4.340 0.437 0.000 0.204 202 Q C 1.142 176.769 176.000 -0.621 0.000 0.933 202 Q CA 0.719 56.500 55.803 -0.036 0.000 0.929 202 Q CB 0.146 28.966 28.738 0.137 0.000 1.037 202 Q HN 0.225 nan 8.270 nan 0.000 0.511 203 G N -0.980 107.083 108.800 -1.229 0.000 2.360 203 G HA2 0.400 4.623 3.960 0.437 0.000 0.276 203 G HA3 0.400 4.623 3.960 0.437 0.000 0.276 203 G C -1.525 172.168 174.900 -2.012 0.000 1.256 203 G CA -1.106 42.877 45.100 -1.861 0.000 0.890 203 G HN -0.043 nan 8.290 nan 0.000 0.486 204 R N -1.048 118.607 120.500 -1.409 0.000 2.707 204 R HA 0.604 5.207 4.340 0.437 0.000 0.272 204 R C -1.343 174.654 176.300 -0.504 0.000 1.011 204 R CA -0.832 54.663 56.100 -1.009 0.000 0.893 204 R CB 2.272 32.159 30.300 -0.688 0.000 1.233 204 R HN 0.370 nan 8.270 nan 0.000 0.464 205 L N 2.134 123.191 121.223 -0.276 0.000 2.287 205 L HA 0.465 5.067 4.340 0.437 0.000 0.287 205 L C -0.312 176.596 176.870 0.063 0.000 1.022 205 L CA -0.336 54.490 54.840 -0.025 0.000 0.814 205 L CB 1.630 43.722 42.059 0.056 0.000 1.217 205 L HN 0.516 nan 8.230 nan 0.000 0.420 206 E N 2.013 122.296 120.200 0.139 0.000 2.336 206 E HA 0.267 4.879 4.350 0.437 0.000 0.267 206 E C -1.167 175.674 176.600 0.402 0.000 0.906 206 E CA -0.956 55.589 56.400 0.241 0.000 0.781 206 E CB 2.257 32.058 29.700 0.169 0.000 1.261 206 E HN 0.434 nan 8.360 nan 0.000 0.436 207 Q N 1.783 121.836 119.800 0.423 0.000 2.286 207 Q HA -0.018 4.584 4.340 0.437 0.000 0.290 207 Q C -1.215 174.979 176.000 0.323 0.000 1.049 207 Q CA 0.175 56.248 55.803 0.450 0.000 0.923 207 Q CB 0.335 29.258 28.738 0.308 0.000 1.183 207 Q HN 0.438 nan 8.270 nan 0.000 0.383 208 F N 6.049 126.120 119.950 0.201 0.000 2.404 208 F HA 0.372 5.162 4.527 0.438 0.000 0.358 208 F C -0.708 175.165 175.800 0.123 0.000 1.120 208 F CA -0.583 57.501 58.000 0.140 0.000 1.144 208 F CB 0.491 39.563 39.000 0.121 0.000 1.133 208 F HN 0.451 nan 8.300 nan 0.000 0.495 209 I N 8.828 129.121 120.570 -0.462 0.000 2.306 209 I HA 0.267 4.699 4.170 0.437 0.000 0.288 209 I C -2.182 173.676 176.117 -0.432 0.000 1.036 209 I CA -2.156 58.979 61.300 -0.275 0.000 1.221 209 I CB 0.966 38.873 38.000 -0.154 0.000 1.385 209 I HN 0.439 nan 8.210 nan 0.000 0.472 210 P HA 0.090 nan 4.420 nan 0.000 0.266 210 P C -0.579 176.688 177.300 -0.055 0.000 1.215 210 P CA 0.285 63.368 63.100 -0.028 0.000 0.763 210 P CB 0.529 32.291 31.700 0.102 0.000 0.806 211 S N 2.308 117.971 115.700 -0.061 0.000 2.688 211 S HA 0.649 5.381 4.470 0.437 0.000 0.266 211 S C -1.260 173.319 174.600 -0.035 0.000 1.061 211 S CA -1.258 56.910 58.200 -0.054 0.000 0.844 211 S CB 1.411 64.556 63.200 -0.091 0.000 1.103 211 S HN 0.590 nan 8.310 nan 0.000 0.471 212 R N -0.048 120.438 120.500 -0.024 0.000 2.837 212 R HA 0.756 5.358 4.340 0.437 0.000 0.271 212 R C -0.300 175.987 176.300 -0.021 0.000 0.993 212 R CA -1.249 54.842 56.100 -0.015 0.000 0.931 212 R CB 1.255 31.556 30.300 0.001 0.000 1.206 212 R HN 0.904 nan 8.270 nan 0.000 0.474 213 R N 2.259 122.749 120.500 -0.017 0.000 2.582 213 R HA 0.261 4.863 4.340 0.437 0.000 0.271 213 R C -0.443 175.852 176.300 -0.009 0.000 1.078 213 R CA -0.632 55.459 56.100 -0.016 0.000 1.127 213 R CB 0.399 30.691 30.300 -0.013 0.000 1.038 213 R HN 0.492 nan 8.270 nan 0.000 0.500 214 L N 1.689 122.906 121.223 -0.011 0.000 2.467 214 L HA 0.099 4.701 4.340 0.437 0.000 0.270 214 L C 0.328 177.193 176.870 -0.008 0.000 1.205 214 L CA -0.059 54.772 54.840 -0.015 0.000 0.828 214 L CB 0.324 42.370 42.059 -0.021 0.000 1.101 214 L HN 0.616 nan 8.230 nan 0.000 0.479 215 D N 0.151 120.538 120.400 -0.021 0.000 2.294 215 D HA 0.135 5.037 4.640 0.437 0.000 0.250 215 D C 1.062 177.330 176.300 -0.053 0.000 1.058 215 D CA -0.335 53.654 54.000 -0.020 0.000 0.950 215 D CB 1.560 42.346 40.800 -0.022 0.000 1.158 215 D HN 0.519 nan 8.370 nan 0.000 0.453 216 T N 0.890 115.416 114.554 -0.047 0.000 2.699 216 T HA -0.216 4.397 4.350 0.437 0.000 0.268 216 T C 1.937 176.530 174.700 -0.178 0.000 1.036 216 T CA 2.290 64.336 62.100 -0.091 0.000 1.147 216 T CB -0.284 68.546 68.868 -0.064 0.000 0.862 216 T HN 0.654 nan 8.240 nan 0.000 0.446 217 E N 1.721 121.836 120.200 -0.142 0.000 2.153 217 E HA -0.205 4.407 4.350 0.437 0.000 0.194 217 E C 1.780 178.245 176.600 -0.225 0.000 0.988 217 E CA 1.440 57.737 56.400 -0.171 0.000 0.811 217 E CB -0.889 28.747 29.700 -0.107 0.000 0.746 217 E HN 0.777 nan 8.360 nan 0.000 0.466 218 E N -0.196 119.893 120.200 -0.185 0.000 2.347 218 E HA 0.043 4.655 4.350 0.437 0.000 0.196 218 E C 2.129 178.580 176.600 -0.248 0.000 1.008 218 E CA 0.426 56.723 56.400 -0.171 0.000 0.852 218 E CB -0.139 29.502 29.700 -0.099 0.000 0.783 218 E HN 0.511 nan 8.360 nan 0.000 0.505 219 L N 0.905 121.892 121.223 -0.393 0.000 2.191 219 L HA -0.158 4.444 4.340 0.437 0.000 0.212 219 L C 2.474 178.829 176.870 -0.859 0.000 1.103 219 L CA 1.303 55.805 54.840 -0.562 0.000 0.769 219 L CB -0.475 41.091 42.059 -0.822 0.000 0.908 219 L HN 0.209 nan 8.230 nan 0.000 0.438 220 S N -0.979 114.123 115.700 -0.997 0.000 2.528 220 S HA 0.094 4.826 4.470 0.437 0.000 0.219 220 S C 0.838 175.286 174.600 -0.253 0.000 0.985 220 S CA -0.314 57.365 58.200 -0.869 0.000 0.914 220 S CB -0.404 62.386 63.200 -0.684 0.000 0.776 220 S HN 0.211 nan 8.310 nan 0.000 0.526 221 L N 2.362 123.470 121.223 -0.192 0.000 2.499 221 L HA 0.168 4.770 4.340 0.437 0.000 0.273 221 L C -1.417 175.455 176.870 0.004 0.000 1.195 221 L CA -1.487 53.307 54.840 -0.077 0.000 0.882 221 L CB 0.449 42.470 42.059 -0.063 0.000 1.133 221 L HN 0.067 nan 8.230 nan 0.000 0.483 222 P HA -0.143 nan 4.420 nan 0.000 0.215 222 P C 0.667 178.106 177.300 0.232 0.000 1.153 222 P CA 1.074 64.203 63.100 0.049 0.000 0.853 222 P CB 0.226 31.828 31.700 -0.163 0.000 0.788 223 D N -1.196 119.275 120.400 0.118 0.000 2.183 223 D HA -0.076 4.827 4.640 0.437 0.000 0.203 223 D C 1.970 178.318 176.300 0.081 0.000 0.969 223 D CA 0.737 54.798 54.000 0.103 0.000 0.842 223 D CB -0.471 40.360 40.800 0.053 0.000 0.957 223 D HN 0.076 nan 8.370 nan 0.000 0.484 224 I N 0.512 121.121 120.570 0.066 0.000 2.163 224 I HA -0.201 4.232 4.170 0.437 0.000 0.240 224 I C 2.484 178.664 176.117 0.105 0.000 1.081 224 I CA 0.877 62.208 61.300 0.051 0.000 1.353 224 I CB -1.128 36.878 38.000 0.011 0.000 1.054 224 I HN -0.038 nan 8.210 nan 0.000 0.407 225 S N 0.598 116.410 115.700 0.186 0.000 2.365 225 S HA -0.204 4.529 4.470 0.437 0.000 0.225 225 S C 2.217 176.934 174.600 0.195 0.000 1.039 225 S CA 1.745 60.161 58.200 0.361 0.000 1.033 225 S CB -0.224 63.304 63.200 0.548 0.000 0.887 225 S HN 0.497 nan 8.310 nan 0.000 0.447 226 A N 0.759 123.644 122.820 0.108 0.000 1.908 226 A HA -0.151 4.431 4.320 0.437 0.000 0.218 226 A C 2.074 179.583 177.584 -0.126 0.000 1.181 226 A CA 1.931 53.906 52.037 -0.104 0.000 0.627 226 A CB -0.837 18.125 19.000 -0.063 0.000 0.818 226 A HN 0.762 nan 8.150 nan 0.000 0.445 227 E N -0.268 119.905 120.200 -0.045 0.000 2.072 227 E HA -0.127 4.486 4.350 0.437 0.000 0.190 227 E C 1.877 178.427 176.600 -0.083 0.000 0.982 227 E CA 0.958 57.324 56.400 -0.057 0.000 0.803 227 E CB -0.222 29.466 29.700 -0.021 0.000 0.755 227 E HN 0.658 nan 8.360 nan 0.000 0.453 228 I N 1.219 121.757 120.570 -0.053 0.000 2.151 228 I HA -0.321 4.112 4.170 0.437 0.000 0.243 228 I C 2.610 178.619 176.117 -0.179 0.000 1.080 228 I CA 1.214 62.469 61.300 -0.075 0.000 1.339 228 I CB -0.422 37.583 38.000 0.009 0.000 1.039 228 I HN 0.199 nan 8.210 nan 0.000 0.409 229 A N 0.419 122.980 122.820 -0.430 0.000 1.908 229 A HA -0.215 4.368 4.320 0.437 0.000 0.218 229 A C 2.294 179.685 177.584 -0.321 0.000 1.181 229 A CA 2.152 53.716 52.037 -0.790 0.000 0.627 229 A CB -0.704 17.499 19.000 -1.329 0.000 0.818 229 A HN 0.389 nan 8.150 nan 0.000 0.445 230 E N -0.149 119.898 120.200 -0.256 0.000 2.047 230 E HA -0.130 4.482 4.350 0.437 0.000 0.191 230 E C 2.217 178.739 176.600 -0.129 0.000 0.987 230 E CA 1.309 57.602 56.400 -0.179 0.000 0.799 230 E CB -0.316 29.306 29.700 -0.130 0.000 0.752 230 E HN 0.576 nan 8.360 nan 0.000 0.449 231 K N -0.030 120.310 120.400 -0.100 0.000 2.057 231 K HA -0.004 4.579 4.320 0.437 0.000 0.207 231 K C 2.245 178.824 176.600 -0.034 0.000 1.049 231 K CA 1.465 57.726 56.287 -0.042 0.000 0.931 231 K CB -0.586 31.895 32.500 -0.032 0.000 0.714 231 K HN 0.298 nan 8.250 nan 0.000 0.440 232 M N 0.453 119.980 119.600 -0.122 0.000 2.117 232 M HA -0.156 4.587 4.480 0.437 0.000 0.262 232 M C 2.074 178.163 176.300 -0.352 0.000 1.065 232 M CA 1.730 56.889 55.300 -0.234 0.000 1.114 232 M CB -0.125 32.343 32.600 -0.220 0.000 1.361 232 M HN 0.120 nan 8.290 nan 0.000 0.408 233 A N -0.161 122.502 122.820 -0.261 0.000 1.883 233 A HA -0.184 4.398 4.320 0.437 0.000 0.217 233 A C 2.087 179.660 177.584 -0.018 0.000 1.186 233 A CA 2.461 54.272 52.037 -0.377 0.000 0.624 233 A CB -1.408 17.272 19.000 -0.534 0.000 0.822 233 A HN 0.585 nan 8.150 nan 0.000 0.444 234 T N -1.038 113.508 114.554 -0.014 0.000 2.674 234 T HA -0.145 4.467 4.350 0.437 0.000 0.265 234 T C 1.611 176.383 174.700 0.119 0.000 1.039 234 T CA 1.559 63.687 62.100 0.047 0.000 1.150 234 T CB -0.450 68.430 68.868 0.021 0.000 0.864 234 T HN 0.418 nan 8.240 nan 0.000 0.427 235 F N 1.416 121.366 119.950 0.001 0.000 2.065 235 F HA -0.237 4.543 4.527 0.423 0.000 0.298 235 F C 2.392 178.334 175.800 0.237 0.000 1.112 235 F CA 1.808 59.861 58.000 0.087 0.000 1.212 235 F CB -0.388 38.650 39.000 0.065 0.000 0.975 235 F HN 0.400 nan 8.300 nan 0.000 0.476 236 H N -1.820 117.464 119.070 0.357 0.000 2.518 236 H HA -0.068 4.754 4.556 0.444 0.000 0.289 236 H C 2.236 177.777 175.328 0.355 0.000 1.051 236 H CA 0.262 56.489 56.048 0.298 0.000 1.280 236 H CB -0.406 29.439 29.762 0.138 0.000 1.380 236 H HN 0.422 nan 8.280 nan 0.000 0.566 237 G N 0.061 109.095 108.800 0.389 0.000 2.880 237 G HA2 0.024 4.246 3.960 0.437 0.000 0.209 237 G HA3 0.024 4.246 3.960 0.437 0.000 0.209 237 G C 0.501 175.453 174.900 0.087 0.000 1.157 237 G CA -0.299 44.936 45.100 0.224 0.000 0.779 237 G HN 0.149 nan 8.290 nan 0.000 0.539 238 M N 1.660 121.281 119.600 0.035 0.000 2.200 238 M HA 0.169 4.912 4.480 0.437 0.000 0.355 238 M C -0.221 176.017 176.300 -0.103 0.000 1.283 238 M CA -0.039 55.186 55.300 -0.125 0.000 1.124 238 M CB 1.180 33.582 32.600 -0.329 0.000 1.625 238 M HN -0.180 nan 8.290 nan 0.000 0.463 239 K N 4.005 124.333 120.400 -0.120 0.000 2.258 239 K HA 0.547 5.129 4.320 0.437 0.000 0.284 239 K C -0.299 176.155 176.600 -0.244 0.000 1.051 239 K CA -0.285 55.952 56.287 -0.083 0.000 0.923 239 K CB 0.784 33.234 32.500 -0.084 0.000 1.046 239 K HN 0.570 nan 8.250 nan 0.000 0.474 240 M N 3.471 122.942 119.600 -0.214 0.000 2.518 240 M HA 0.348 5.090 4.480 0.437 0.000 0.300 240 M C -2.321 173.703 176.300 -0.460 0.000 1.175 240 M CA -2.728 52.263 55.300 -0.516 0.000 0.890 240 M CB 2.061 34.127 32.600 -0.891 0.000 1.710 240 M HN 0.311 nan 8.290 nan 0.000 0.453 241 P HA 0.246 nan 4.420 nan 0.000 0.235 241 P C -1.070 175.920 177.300 -0.515 0.000 1.725 241 P CA 0.300 63.044 63.100 -0.593 0.000 0.894 241 P CB -0.556 30.830 31.700 -0.523 0.000 1.704 242 F N -0.622 119.382 119.950 0.090 0.000 2.594 242 F HA 0.369 5.168 4.527 0.453 0.000 0.335 242 F C 1.013 176.864 175.800 0.086 0.000 1.058 242 F CA -2.110 55.974 58.000 0.140 0.000 0.981 242 F CB 0.077 39.231 39.000 0.258 0.000 1.289 242 F HN -0.180 nan 8.300 nan 0.000 0.490 243 N N 1.196 120.081 118.700 0.309 0.000 2.440 243 N HA -0.013 4.989 4.740 0.437 0.000 0.265 243 N C 0.274 175.792 175.510 0.014 0.000 1.239 243 N CA 0.407 53.525 53.050 0.113 0.000 0.909 243 N CB 0.623 39.180 38.487 0.118 0.000 1.066 243 N HN 0.562 nan 8.380 nan 0.000 0.474 244 K N 1.355 121.634 120.400 -0.202 0.000 2.404 244 K HA 0.091 4.673 4.320 0.437 0.000 0.194 244 K C -0.226 176.272 176.600 -0.171 0.000 1.023 244 K CA 0.073 56.094 56.287 -0.444 0.000 1.094 244 K CB 0.396 32.547 32.500 -0.582 0.000 0.841 244 K HN 0.507 nan 8.250 nan 0.000 0.523 245 E N 1.999 122.159 120.200 -0.066 0.000 2.316 245 E HA 0.030 4.643 4.350 0.437 0.000 0.275 245 E C -2.201 174.393 176.600 -0.010 0.000 1.029 245 E CA -2.099 54.285 56.400 -0.026 0.000 0.871 245 E CB 0.720 30.420 29.700 -0.000 0.000 1.022 245 E HN 0.025 nan 8.360 nan 0.000 0.418 246 P HA 0.085 nan 4.420 nan 0.000 0.220 246 P C 0.122 177.414 177.300 -0.012 0.000 1.806 246 P CA 0.005 63.004 63.100 -0.169 0.000 0.976 246 P CB -0.328 30.985 31.700 -0.645 0.000 1.952 247 K N -1.514 118.926 120.400 0.065 0.000 2.361 247 K HA -0.052 4.530 4.320 0.437 0.000 0.196 247 K C 1.661 178.322 176.600 0.101 0.000 1.039 247 K CA -0.114 56.229 56.287 0.094 0.000 1.001 247 K CB -0.481 32.060 32.500 0.067 0.000 0.795 247 K HN 0.153 nan 8.250 nan 0.000 0.495 248 W N 2.081 123.341 121.300 -0.067 0.000 2.335 248 W HA -0.202 4.429 4.660 -0.049 0.000 0.311 248 W C 1.689 178.095 176.519 -0.188 0.000 1.213 248 W CA 1.142 58.413 57.345 -0.124 0.000 1.274 248 W CB -0.216 29.156 29.460 -0.148 0.000 1.148 248 W HN 0.106 nan 8.180 nan 0.000 0.498 249 L N -0.049 121.132 121.223 -0.070 0.000 1.961 249 L HA -0.118 4.484 4.340 0.437 0.000 0.210 249 L C 2.314 178.861 176.870 -0.537 0.000 1.072 249 L CA 2.141 56.726 54.840 -0.426 0.000 0.749 249 L CB -1.502 40.526 42.059 -0.050 0.000 0.889 249 L HN 0.021 nan 8.230 nan 0.000 0.432 250 F N -0.302 119.547 119.950 -0.168 0.000 2.456 250 F HA 0.067 4.845 4.527 0.418 0.000 0.298 250 F C 2.325 178.000 175.800 -0.209 0.000 1.104 250 F CA 0.925 58.826 58.000 -0.164 0.000 1.435 250 F CB -0.979 37.980 39.000 -0.069 0.000 1.078 250 F HN 0.209 nan 8.300 nan 0.000 0.546 251 G N -0.444 108.301 108.800 -0.092 0.000 2.421 251 G HA2 -0.236 3.986 3.960 0.437 0.000 0.216 251 G HA3 -0.236 3.986 3.960 0.437 0.000 0.216 251 G C 1.736 176.444 174.900 -0.320 0.000 1.171 251 G CA 1.561 46.568 45.100 -0.154 0.000 0.775 251 G HN 0.265 nan 8.290 nan 0.000 0.543 252 T N 1.243 115.447 114.554 -0.584 0.000 2.708 252 T HA -0.075 4.537 4.350 0.437 0.000 0.266 252 T C 2.526 176.755 174.700 -0.786 0.000 1.037 252 T CA 1.375 62.954 62.100 -0.869 0.000 1.146 252 T CB -0.209 67.861 68.868 -1.329 0.000 0.865 252 T HN 0.162 nan 8.240 nan 0.000 0.435 253 M N 0.710 119.976 119.600 -0.555 0.000 2.117 253 M HA -0.099 4.644 4.480 0.437 0.000 0.262 253 M C 2.385 178.633 176.300 -0.088 0.000 1.065 253 M CA 1.582 56.725 55.300 -0.262 0.000 1.114 253 M CB -0.405 32.029 32.600 -0.277 0.000 1.361 253 M HN 0.301 nan 8.290 nan 0.000 0.408 254 E N -0.238 119.902 120.200 -0.100 0.000 2.051 254 E HA -0.207 4.406 4.350 0.437 0.000 0.192 254 E C 2.173 178.756 176.600 -0.029 0.000 0.991 254 E CA 1.546 57.935 56.400 -0.019 0.000 0.799 254 E CB -0.088 29.606 29.700 -0.011 0.000 0.748 254 E HN 0.223 nan 8.360 nan 0.000 0.449 255 K N 0.049 120.378 120.400 -0.119 0.000 2.009 255 K HA -0.189 4.393 4.320 0.437 0.000 0.210 255 K C 2.089 178.704 176.600 0.026 0.000 1.049 255 K CA 1.556 57.783 56.287 -0.100 0.000 0.929 255 K CB -0.735 31.635 32.500 -0.217 0.000 0.714 255 K HN 0.276 nan 8.250 nan 0.000 0.440 256 Y N 0.289 120.584 120.300 -0.008 0.000 2.224 256 Y HA 0.015 4.844 4.550 0.465 0.000 0.289 256 Y C 2.174 178.096 175.900 0.035 0.000 1.146 256 Y CA 0.963 59.076 58.100 0.021 0.000 1.182 256 Y CB -1.117 37.373 38.460 0.049 0.000 0.983 256 Y HN 0.155 nan 8.280 nan 0.000 0.524 257 L N 0.944 122.289 121.223 0.203 0.000 2.083 257 L HA -0.153 4.449 4.340 0.437 0.000 0.209 257 L C 2.411 179.339 176.870 0.096 0.000 1.083 257 L CA 2.629 57.562 54.840 0.156 0.000 0.752 257 L CB -1.157 41.003 42.059 0.168 0.000 0.899 257 L HN 0.164 nan 8.230 nan 0.000 0.433 258 K N -0.198 120.248 120.400 0.077 0.000 2.009 258 K HA -0.183 4.399 4.320 0.437 0.000 0.210 258 K C 2.161 178.782 176.600 0.035 0.000 1.049 258 K CA 2.346 58.660 56.287 0.046 0.000 0.929 258 K CB -1.869 30.651 32.500 0.032 0.000 0.714 258 K HN 0.613 nan 8.250 nan 0.000 0.440 259 E N 0.415 120.645 120.200 0.049 0.000 2.077 259 E HA -0.050 4.563 4.350 0.437 0.000 0.193 259 E C 2.358 178.952 176.600 -0.011 0.000 0.989 259 E CA 1.479 57.892 56.400 0.021 0.000 0.800 259 E CB -1.047 28.680 29.700 0.045 0.000 0.746 259 E HN 0.367 nan 8.360 nan 0.000 0.452 260 V N 0.783 120.707 119.914 0.016 0.000 2.332 260 V HA -0.228 4.154 4.120 0.437 0.000 0.248 260 V C 2.712 178.787 176.094 -0.031 0.000 1.055 260 V CA 1.838 64.132 62.300 -0.011 0.000 1.038 260 V CB -0.408 31.437 31.823 0.037 0.000 0.651 260 V HN 0.562 nan 8.190 nan 0.000 0.450 261 L N -0.756 120.464 121.223 -0.004 0.000 2.376 261 L HA -0.063 4.540 4.340 0.437 0.000 0.219 261 L C 2.504 179.356 176.870 -0.029 0.000 1.133 261 L CA 1.096 55.932 54.840 -0.007 0.000 0.816 261 L CB -0.410 41.657 42.059 0.014 0.000 0.933 261 L HN 0.252 nan 8.230 nan 0.000 0.449 262 R N -0.421 120.053 120.500 -0.044 0.000 2.254 262 R HA 0.183 4.786 4.340 0.437 0.000 0.195 262 R C 0.569 176.804 176.300 -0.109 0.000 0.957 262 R CA -0.035 56.030 56.100 -0.059 0.000 1.024 262 R CB 0.197 30.470 30.300 -0.045 0.000 0.952 262 R HN 0.213 nan 8.270 nan 0.000 0.484 263 I N 2.118 122.586 120.570 -0.170 0.000 2.618 263 I HA -0.053 4.379 4.170 0.437 0.000 0.284 263 I C 0.201 176.117 176.117 -0.335 0.000 1.146 263 I CA 0.350 61.455 61.300 -0.325 0.000 1.425 263 I CB 0.547 38.232 38.000 -0.525 0.000 1.383 263 I HN -0.149 nan 8.210 nan 0.000 0.562 264 K N 7.036 127.238 120.400 -0.329 0.000 2.483 264 K HA 0.438 5.020 4.320 0.437 0.000 0.256 264 K C -1.257 175.202 176.600 -0.235 0.000 0.961 264 K CA -0.405 55.747 56.287 -0.225 0.000 0.873 264 K CB 0.689 33.133 32.500 -0.093 0.000 1.107 264 K HN 0.161 nan 8.250 nan 0.000 0.432 265 F N 1.323 121.250 119.950 -0.039 0.000 2.378 265 F HA 0.256 5.045 4.527 0.436 0.000 0.325 265 F C 1.750 177.532 175.800 -0.031 0.000 1.097 265 F CA -0.516 57.461 58.000 -0.038 0.000 1.079 265 F CB 1.883 40.850 39.000 -0.055 0.000 1.240 265 F HN 0.697 nan 8.300 nan 0.000 0.519 266 T N -3.426 111.253 114.554 0.208 0.000 3.003 266 T HA 0.130 4.743 4.350 0.437 0.000 0.261 266 T C 0.216 174.954 174.700 0.064 0.000 1.003 266 T CA -0.111 62.049 62.100 0.101 0.000 0.917 266 T CB 0.054 68.966 68.868 0.074 0.000 1.084 266 T HN 0.431 nan 8.240 nan 0.000 0.522 267 E N 1.503 121.736 120.200 0.055 0.000 2.175 267 E HA 0.254 4.867 4.350 0.437 0.000 0.278 267 E C 0.530 177.115 176.600 -0.026 0.000 0.969 267 E CA -0.094 56.304 56.400 -0.002 0.000 0.796 267 E CB 1.995 31.674 29.700 -0.036 0.000 1.104 267 E HN 0.271 nan 8.360 nan 0.000 0.395 268 E N 2.477 122.664 120.200 -0.021 0.000 2.058 268 E HA -0.209 4.403 4.350 0.437 0.000 0.194 268 E C 1.720 178.295 176.600 -0.042 0.000 0.997 268 E CA 2.157 58.545 56.400 -0.020 0.000 0.801 268 E CB 0.036 29.730 29.700 -0.011 0.000 0.746 268 E HN 0.549 nan 8.360 nan 0.000 0.450 269 S N -0.070 115.597 115.700 -0.056 0.000 2.368 269 S HA -0.191 4.541 4.470 0.437 0.000 0.225 269 S C 2.083 176.625 174.600 -0.095 0.000 1.030 269 S CA 1.087 59.251 58.200 -0.060 0.000 0.999 269 S CB -0.336 62.830 63.200 -0.056 0.000 0.844 269 S HN 0.223 nan 8.310 nan 0.000 0.459 270 R N 0.458 120.851 120.500 -0.178 0.000 2.092 270 R HA 0.148 4.751 4.340 0.437 0.000 0.231 270 R C 2.364 178.547 176.300 -0.196 0.000 1.119 270 R CA 1.574 57.455 56.100 -0.366 0.000 0.970 270 R CB -0.560 29.236 30.300 -0.841 0.000 0.864 270 R HN 0.485 nan 8.270 nan 0.000 0.440 271 I N 1.231 121.749 120.570 -0.088 0.000 2.226 271 I HA -0.304 4.128 4.170 0.437 0.000 0.245 271 I C 3.012 178.974 176.117 -0.257 0.000 1.100 271 I CA 1.963 63.200 61.300 -0.105 0.000 1.374 271 I CB -0.404 37.550 38.000 -0.077 0.000 1.057 271 I HN 0.228 nan 8.210 nan 0.000 0.413 272 K N 1.189 121.523 120.400 -0.110 0.000 2.025 272 K HA -0.174 4.408 4.320 0.437 0.000 0.207 272 K C 2.023 178.612 176.600 -0.018 0.000 1.049 272 K CA 1.633 57.898 56.287 -0.035 0.000 0.933 272 K CB -0.834 31.665 32.500 -0.002 0.000 0.714 272 K HN 0.366 nan 8.250 nan 0.000 0.438 273 K N -0.203 120.182 120.400 -0.026 0.000 2.057 273 K HA -0.048 4.534 4.320 0.437 0.000 0.207 273 K C 2.186 178.795 176.600 0.016 0.000 1.049 273 K CA 1.269 57.560 56.287 0.007 0.000 0.931 273 K CB -0.297 32.213 32.500 0.016 0.000 0.714 273 K HN 0.216 nan 8.250 nan 0.000 0.440 274 L N 0.980 122.215 121.223 0.019 0.000 2.093 274 L HA -0.149 4.453 4.340 0.437 0.000 0.208 274 L C 2.055 178.951 176.870 0.044 0.000 1.085 274 L CA 1.893 56.772 54.840 0.064 0.000 0.755 274 L CB -0.537 41.617 42.059 0.157 0.000 0.904 274 L HN 0.215 nan 8.230 nan 0.000 0.435 275 H N -0.190 118.879 119.070 -0.002 0.000 2.387 275 H HA -0.154 4.664 4.556 0.437 0.000 0.299 275 H C 2.222 177.469 175.328 -0.135 0.000 1.090 275 H CA 1.611 57.627 56.048 -0.053 0.000 1.332 275 H CB -0.139 29.606 29.762 -0.029 0.000 1.386 275 H HN 0.384 nan 8.280 nan 0.000 0.516 276 K N 0.685 121.072 120.400 -0.022 0.000 2.026 276 K HA -0.106 4.476 4.320 0.437 0.000 0.208 276 K C 2.204 178.508 176.600 -0.495 0.000 1.048 276 K CA 1.043 57.214 56.287 -0.193 0.000 0.929 276 K CB -0.156 32.287 32.500 -0.095 0.000 0.713 276 K HN 0.136 nan 8.250 nan 0.000 0.439 277 L N 0.563 121.584 121.223 -0.337 0.000 2.017 277 L HA -0.203 4.400 4.340 0.437 0.000 0.208 277 L C 2.322 178.931 176.870 -0.436 0.000 1.073 277 L CA 0.652 55.229 54.840 -0.437 0.000 0.745 277 L CB -0.424 41.509 42.059 -0.210 0.000 0.894 277 L HN 0.187 nan 8.230 nan 0.000 0.432 278 L N 0.014 121.103 121.223 -0.224 0.000 2.187 278 L HA -0.194 4.408 4.340 0.437 0.000 0.213 278 L C 2.829 179.610 176.870 -0.149 0.000 1.100 278 L CA 1.922 56.688 54.840 -0.123 0.000 0.765 278 L CB -1.043 41.009 42.059 -0.012 0.000 0.904 278 L HN 0.388 nan 8.230 nan 0.000 0.437 279 S N -1.887 113.652 115.700 -0.268 0.000 2.500 279 S HA -0.194 4.538 4.470 0.437 0.000 0.239 279 S C 1.768 176.289 174.600 -0.132 0.000 0.989 279 S CA 0.604 58.670 58.200 -0.223 0.000 0.951 279 S CB -0.680 62.363 63.200 -0.260 0.000 0.759 279 S HN 0.439 nan 8.310 nan 0.000 0.523 280 Y N 1.845 122.135 120.300 -0.016 0.000 2.583 280 Y HA 0.293 5.104 4.550 0.436 0.000 0.293 280 Y C 1.146 177.096 175.900 0.083 0.000 1.157 280 Y CA -0.741 57.382 58.100 0.038 0.000 1.315 280 Y CB -1.119 37.408 38.460 0.112 0.000 1.021 280 Y HN 0.321 nan 8.280 nan 0.000 0.536 281 N N 0.712 119.510 118.700 0.164 0.000 2.573 281 N HA -0.214 4.789 4.740 0.437 0.000 0.280 281 N C 0.326 175.954 175.510 0.196 0.000 1.187 281 N CA 0.308 53.441 53.050 0.138 0.000 0.717 281 N CB -1.008 37.550 38.487 0.119 0.000 0.899 281 N HN 0.430 nan 8.380 nan 0.000 0.546 282 L N 1.682 123.009 121.223 0.174 0.000 2.083 282 L HA -0.089 4.513 4.340 0.437 0.000 0.209 282 L C -0.530 176.515 176.870 0.291 0.000 1.083 282 L CA 1.273 56.270 54.840 0.262 0.000 0.752 282 L CB -1.050 41.091 42.059 0.136 0.000 0.899 282 L HN 0.369 nan 8.230 nan 0.000 0.433 283 P HA -0.176 nan 4.420 nan 0.000 0.217 283 P C 1.765 179.131 177.300 0.110 0.000 1.150 283 P CA 1.045 64.225 63.100 0.134 0.000 0.832 283 P CB 0.100 31.853 31.700 0.089 0.000 0.787 284 L N 0.131 121.424 121.223 0.116 0.000 2.027 284 L HA -0.118 4.485 4.340 0.437 0.000 0.206 284 L C 2.248 179.186 176.870 0.113 0.000 1.074 284 L CA 2.006 56.905 54.840 0.098 0.000 0.745 284 L CB -1.385 40.734 42.059 0.099 0.000 0.898 284 L HN -0.180 nan 8.230 nan 0.000 0.433 285 E N -0.526 119.787 120.200 0.188 0.000 2.085 285 E HA -0.253 4.359 4.350 0.437 0.000 0.194 285 E C 2.082 178.679 176.600 -0.005 0.000 0.994 285 E CA 1.469 58.002 56.400 0.222 0.000 0.801 285 E CB -0.557 29.406 29.700 0.438 0.000 0.743 285 E HN 0.387 nan 8.360 nan 0.000 0.453 286 L N 0.838 121.998 121.223 -0.104 0.000 2.079 286 L HA -0.152 4.450 4.340 0.437 0.000 0.210 286 L C 1.861 178.662 176.870 -0.114 0.000 1.081 286 L CA 1.869 56.493 54.840 -0.361 0.000 0.752 286 L CB -0.469 41.493 42.059 -0.162 0.000 0.896 286 L HN 0.073 nan 8.230 nan 0.000 0.433 287 E N -0.161 120.018 120.200 -0.034 0.000 2.106 287 E HA -0.149 4.463 4.350 0.437 0.000 0.192 287 E C 1.998 178.576 176.600 -0.037 0.000 0.984 287 E CA 0.923 57.303 56.400 -0.033 0.000 0.806 287 E CB -0.470 29.222 29.700 -0.013 0.000 0.750 287 E HN 0.579 nan 8.360 nan 0.000 0.458 288 N N 1.034 119.731 118.700 -0.005 0.000 2.069 288 N HA -0.165 4.837 4.740 0.437 0.000 0.191 288 N C 1.940 177.444 175.510 -0.009 0.000 1.031 288 N CA 0.649 53.706 53.050 0.011 0.000 0.852 288 N CB -0.548 37.981 38.487 0.070 0.000 1.018 288 N HN 0.112 nan 8.380 nan 0.000 0.423 289 L N 1.787 123.001 121.223 -0.014 0.000 2.042 289 L HA -0.085 4.517 4.340 0.437 0.000 0.210 289 L C 2.411 179.290 176.870 0.016 0.000 1.076 289 L CA 1.559 56.396 54.840 -0.005 0.000 0.749 289 L CB -0.528 41.468 42.059 -0.105 0.000 0.893 289 L HN 0.093 nan 8.230 nan 0.000 0.432 290 R N -1.353 119.138 120.500 -0.015 0.000 2.081 290 R HA -0.171 4.432 4.340 0.437 0.000 0.235 290 R C 2.469 178.609 176.300 -0.266 0.000 1.131 290 R CA 1.595 57.510 56.100 -0.310 0.000 0.960 290 R CB -0.375 29.642 30.300 -0.471 0.000 0.856 290 R HN 0.489 nan 8.270 nan 0.000 0.436 291 S N 0.308 115.912 115.700 -0.159 0.000 2.368 291 S HA -0.114 4.618 4.470 0.437 0.000 0.224 291 S C 1.881 176.411 174.600 -0.117 0.000 1.029 291 S CA 0.977 59.102 58.200 -0.125 0.000 0.988 291 S CB -0.227 62.925 63.200 -0.079 0.000 0.838 291 S HN 0.338 nan 8.310 nan 0.000 0.462 292 L N 1.713 122.871 121.223 -0.108 0.000 1.989 292 L HA 0.033 4.636 4.340 0.437 0.000 0.211 292 L C 2.106 178.866 176.870 -0.183 0.000 1.071 292 L CA 1.868 56.634 54.840 -0.122 0.000 0.749 292 L CB -0.620 41.371 42.059 -0.113 0.000 0.890 292 L HN 0.385 nan 8.230 nan 0.000 0.431 293 L N -0.758 120.320 121.223 -0.242 0.000 2.240 293 L HA -0.081 4.521 4.340 0.437 0.000 0.211 293 L C 2.913 179.625 176.870 -0.264 0.000 1.106 293 L CA 1.020 55.622 54.840 -0.396 0.000 0.793 293 L CB -1.290 40.465 42.059 -0.506 0.000 0.927 293 L HN 0.443 nan 8.230 nan 0.000 0.446 294 E N 0.703 120.771 120.200 -0.219 0.000 2.130 294 E HA -0.270 4.343 4.350 0.437 0.000 0.196 294 E C 2.112 178.657 176.600 -0.092 0.000 0.998 294 E CA 1.728 58.035 56.400 -0.156 0.000 0.806 294 E CB -0.765 28.841 29.700 -0.157 0.000 0.738 294 E HN 0.630 nan 8.360 nan 0.000 0.459 295 S N -0.841 114.804 115.700 -0.091 0.000 2.634 295 S HA 0.199 4.931 4.470 0.437 0.000 0.221 295 S C 0.372 174.953 174.600 -0.033 0.000 0.952 295 S CA 0.382 58.551 58.200 -0.051 0.000 0.930 295 S CB -0.031 63.139 63.200 -0.050 0.000 0.780 295 S HN 0.255 nan 8.310 nan 0.000 0.498 296 T N 4.539 119.070 114.554 -0.037 0.000 2.977 296 T HA 0.436 5.049 4.350 0.437 0.000 0.346 296 T C -2.973 171.797 174.700 0.117 0.000 1.140 296 T CA -1.296 60.817 62.100 0.021 0.000 1.040 296 T CB 1.267 70.108 68.868 -0.044 0.000 1.046 296 T HN 0.107 nan 8.240 nan 0.000 0.494 297 P HA 0.289 nan 4.420 nan 0.000 0.264 297 P C -0.532 176.864 177.300 0.160 0.000 1.193 297 P CA 0.027 63.203 63.100 0.127 0.000 0.763 297 P CB 0.538 32.300 31.700 0.103 0.000 0.810 298 S N 3.332 119.132 115.700 0.167 0.000 2.649 298 S HA 0.491 5.223 4.470 0.437 0.000 0.274 298 S C -2.882 171.823 174.600 0.175 0.000 1.176 298 S CA -1.535 56.731 58.200 0.110 0.000 0.988 298 S CB 0.797 63.940 63.200 -0.094 0.000 1.071 298 S HN 0.151 nan 8.310 nan 0.000 0.478 299 P HA 0.161 nan 4.420 nan 0.000 0.269 299 P C -0.744 176.617 177.300 0.101 0.000 1.209 299 P CA -0.301 62.888 63.100 0.148 0.000 0.776 299 P CB 0.455 32.272 31.700 0.195 0.000 0.876 300 V N 4.009 123.981 119.914 0.098 0.000 2.385 300 V HA 0.289 4.671 4.120 0.437 0.000 0.269 300 V C 0.800 176.980 176.094 0.143 0.000 1.043 300 V CA -0.156 62.162 62.300 0.030 0.000 0.906 300 V CB 0.916 32.724 31.823 -0.025 0.000 0.995 300 V HN 0.502 nan 8.190 nan 0.000 0.467 301 V N 2.413 122.382 119.914 0.092 0.000 3.160 301 V HA 0.644 5.026 4.120 0.437 0.000 0.310 301 V C -0.755 175.330 176.094 -0.015 0.000 1.181 301 V CA -1.175 61.206 62.300 0.135 0.000 1.047 301 V CB 2.082 33.877 31.823 -0.047 0.000 1.068 301 V HN 0.500 nan 8.190 nan 0.000 0.441 302 F N 2.402 122.189 119.950 -0.273 0.000 2.462 302 F HA 0.610 5.395 4.527 0.430 0.000 0.360 302 F C 0.265 176.063 175.800 -0.005 0.000 1.134 302 F CA -0.533 57.154 58.000 -0.523 0.000 1.148 302 F CB -0.311 38.321 39.000 -0.614 0.000 1.147 302 F HN 0.698 nan 8.300 nan 0.000 0.550 303 C N 6.212 125.174 119.300 -0.564 0.000 2.365 303 C HA 0.187 4.910 4.460 0.437 0.000 0.349 303 C C 1.910 176.682 174.990 -0.364 0.000 1.191 303 C CA -0.537 58.322 59.018 -0.265 0.000 2.114 303 C CB 1.068 28.652 27.740 -0.260 0.000 2.367 303 C HN 0.889 nan 8.230 nan 0.000 0.530 304 H N 1.934 120.789 119.070 -0.358 0.000 2.333 304 H HA -0.060 4.761 4.556 0.442 0.000 0.302 304 H C 0.891 176.092 175.328 -0.213 0.000 1.075 304 H CA 2.227 57.984 56.048 -0.484 0.000 1.348 304 H CB 0.196 29.537 29.762 -0.702 0.000 1.393 304 H HN 0.815 nan 8.280 nan 0.000 0.509 305 N N 0.331 119.076 118.700 0.076 0.000 2.965 305 N HA -0.197 4.805 4.740 0.437 0.000 0.232 305 N C -0.619 175.158 175.510 0.444 0.000 0.913 305 N CA 1.452 54.625 53.050 0.205 0.000 0.981 305 N CB -1.374 36.939 38.487 -0.289 0.000 1.077 305 N HN 0.533 nan 8.380 nan 0.000 0.589 306 D N -0.083 120.603 120.400 0.477 0.000 3.404 306 D HA 0.172 5.074 4.640 0.437 0.000 0.329 306 D C -0.885 175.531 176.300 0.193 0.000 1.421 306 D CA -0.331 53.862 54.000 0.323 0.000 0.742 306 D CB -0.500 40.464 40.800 0.274 0.000 1.290 306 D HN 0.256 nan 8.370 nan 0.000 0.600 307 C N 2.955 122.274 119.300 0.032 0.000 2.518 307 C HA 0.455 5.177 4.460 0.437 0.000 0.456 307 C C 0.325 175.363 174.990 0.081 0.000 1.016 307 C CA -0.201 58.699 59.018 -0.197 0.000 1.210 307 C CB -2.168 25.403 27.740 -0.282 0.000 1.542 307 C HN 0.422 nan 8.230 nan 0.000 0.545 308 Q N 2.581 122.405 119.800 0.040 0.000 2.297 308 Q HA 0.445 5.047 4.340 0.437 0.000 0.269 308 Q C 1.144 177.186 176.000 0.070 0.000 1.051 308 Q CA -0.522 55.345 55.803 0.107 0.000 0.869 308 Q CB 0.784 29.579 28.738 0.095 0.000 1.346 308 Q HN 0.508 nan 8.270 nan 0.000 0.457 309 E N 1.339 121.593 120.200 0.091 0.000 2.130 309 E HA -0.231 4.381 4.350 0.437 0.000 0.196 309 E C 1.436 178.051 176.600 0.025 0.000 0.998 309 E CA 1.894 58.323 56.400 0.048 0.000 0.806 309 E CB -0.892 28.827 29.700 0.032 0.000 0.738 309 E HN 0.907 nan 8.360 nan 0.000 0.459 310 G N 1.136 109.958 108.800 0.036 0.000 2.470 310 G HA2 -0.215 4.007 3.960 0.437 0.000 0.220 310 G HA3 -0.215 4.007 3.960 0.437 0.000 0.220 310 G C 1.219 176.101 174.900 -0.030 0.000 1.121 310 G CA 0.569 45.670 45.100 0.002 0.000 0.766 310 G HN 0.201 nan 8.290 nan 0.000 0.553 311 N N 0.030 118.709 118.700 -0.035 0.000 2.238 311 N HA 0.252 5.254 4.740 0.437 0.000 0.222 311 N C -0.425 175.038 175.510 -0.078 0.000 1.133 311 N CA 0.016 53.032 53.050 -0.056 0.000 0.854 311 N CB 0.819 39.290 38.487 -0.026 0.000 1.041 311 N HN 0.253 nan 8.380 nan 0.000 0.510 312 I N 1.294 121.831 120.570 -0.055 0.000 2.439 312 I HA 0.281 4.713 4.170 0.437 0.000 0.283 312 I C -0.568 175.528 176.117 -0.035 0.000 1.023 312 I CA -0.532 60.738 61.300 -0.050 0.000 1.100 312 I CB 1.905 39.880 38.000 -0.041 0.000 1.238 312 I HN -0.306 nan 8.210 nan 0.000 0.445 313 L N 6.268 127.470 121.223 -0.035 0.000 2.276 313 L HA 0.399 5.001 4.340 0.437 0.000 0.286 313 L C -0.375 176.479 176.870 -0.026 0.000 1.061 313 L CA -0.747 54.072 54.840 -0.036 0.000 0.807 313 L CB 1.426 43.456 42.059 -0.049 0.000 1.177 313 L HN 0.439 nan 8.230 nan 0.000 0.429 314 L N 5.444 126.653 121.223 -0.024 0.000 2.261 314 L HA 0.347 4.949 4.340 0.437 0.000 0.289 314 L C -0.339 176.521 176.870 -0.016 0.000 1.059 314 L CA 0.104 54.934 54.840 -0.016 0.000 0.816 314 L CB 0.544 42.595 42.059 -0.013 0.000 1.191 314 L HN 0.404 nan 8.230 nan 0.000 0.431 315 L N 4.682 125.898 121.223 -0.012 0.000 2.360 315 L HA 0.239 4.841 4.340 0.437 0.000 0.276 315 L C 0.729 177.599 176.870 -0.000 0.000 1.121 315 L CA -0.151 54.684 54.840 -0.010 0.000 0.845 315 L CB 0.534 42.591 42.059 -0.003 0.000 1.143 315 L HN 0.656 nan 8.230 nan 0.000 0.452 316 E N 2.292 122.494 120.200 0.003 0.000 2.465 316 E HA 0.151 4.764 4.350 0.437 0.000 0.260 316 E C 1.080 177.691 176.600 0.018 0.000 0.980 316 E CA 0.995 57.404 56.400 0.015 0.000 0.927 316 E CB 0.441 30.157 29.700 0.027 0.000 0.934 316 E HN 0.783 nan 8.360 nan 0.000 0.459 317 G N 4.933 113.744 108.800 0.018 0.000 2.399 317 G HA2 -0.324 3.898 3.960 0.437 0.000 0.216 317 G HA3 -0.324 3.898 3.960 0.437 0.000 0.216 317 G C 0.806 175.714 174.900 0.013 0.000 1.096 317 G CA 0.248 45.358 45.100 0.018 0.000 0.650 317 G HN 0.617 nan 8.290 nan 0.000 0.512 318 R N 0.984 121.491 120.500 0.011 0.000 2.391 318 R HA 0.334 4.937 4.340 0.437 0.000 0.249 318 R C 1.289 177.592 176.300 0.006 0.000 0.957 318 R CA 0.495 56.600 56.100 0.008 0.000 1.093 318 R CB 0.128 30.433 30.300 0.008 0.000 1.156 318 R HN 0.427 nan 8.270 nan 0.000 0.526 319 E N 0.946 121.149 120.200 0.006 0.000 2.338 319 E HA -0.148 4.465 4.350 0.437 0.000 0.197 319 E C 1.955 178.557 176.600 0.004 0.000 1.007 319 E CA 1.423 57.825 56.400 0.004 0.000 0.849 319 E CB -0.206 29.496 29.700 0.003 0.000 0.774 319 E HN 0.587 nan 8.360 nan 0.000 0.506 320 N N 0.439 119.142 118.700 0.006 0.000 2.424 320 N HA 0.012 5.014 4.740 0.437 0.000 0.178 320 N C 0.982 176.496 175.510 0.006 0.000 1.060 320 N CA 0.573 53.627 53.050 0.006 0.000 0.901 320 N CB 0.228 38.719 38.487 0.007 0.000 0.979 320 N HN 0.080 nan 8.380 nan 0.000 0.451 321 S N -0.359 115.345 115.700 0.006 0.000 2.549 321 S HA 0.067 4.799 4.470 0.437 0.000 0.283 321 S C 0.967 175.571 174.600 0.007 0.000 1.320 321 S CA -0.207 57.997 58.200 0.006 0.000 1.058 321 S CB 0.962 64.165 63.200 0.005 0.000 0.882 321 S HN 0.576 nan 8.310 nan 0.000 0.498 322 E N 3.064 123.269 120.200 0.009 0.000 2.076 322 E HA 0.021 4.633 4.350 0.437 0.000 0.190 322 E C 1.021 177.627 176.600 0.011 0.000 0.979 322 E CA 0.772 57.179 56.400 0.012 0.000 0.807 322 E CB 0.065 29.774 29.700 0.016 0.000 0.761 322 E HN 0.698 nan 8.360 nan 0.000 0.454 323 K N -0.848 119.555 120.400 0.005 0.000 2.402 323 K HA 0.167 4.749 4.320 0.437 0.000 0.204 323 K C 0.343 176.939 176.600 -0.007 0.000 1.056 323 K CA -0.031 56.254 56.287 -0.003 0.000 1.069 323 K CB 1.160 33.656 32.500 -0.007 0.000 0.888 323 K HN -0.074 nan 8.250 nan 0.000 0.546 324 Q N 0.889 120.687 119.800 -0.002 0.000 2.227 324 Q HA 0.088 4.690 4.340 0.437 0.000 0.332 324 Q C -0.000 176.000 176.000 0.000 0.000 0.878 324 Q CA 0.106 55.908 55.803 -0.002 0.000 1.120 324 Q CB 1.179 29.916 28.738 -0.001 0.000 1.315 324 Q HN 0.305 nan 8.270 nan 0.000 0.414 325 K N -0.977 119.423 120.400 -0.000 0.000 2.387 325 K HA 0.334 4.916 4.320 0.437 0.000 0.203 325 K C 0.341 176.940 176.600 -0.003 0.000 1.030 325 K CA -0.029 56.258 56.287 0.000 0.000 1.099 325 K CB 0.855 33.355 32.500 0.001 0.000 0.863 325 K HN -0.021 nan 8.250 nan 0.000 0.529 326 L N 1.254 122.475 121.223 -0.003 0.000 2.323 326 L HA 0.618 5.221 4.340 0.437 0.000 0.265 326 L C -0.760 176.112 176.870 0.003 0.000 1.012 326 L CA -1.193 53.644 54.840 -0.005 0.000 0.820 326 L CB 2.060 44.113 42.059 -0.011 0.000 1.334 326 L HN 0.085 nan 8.230 nan 0.000 0.427 327 M N 2.585 122.188 119.600 0.006 0.000 2.326 327 M HA 0.489 5.231 4.480 0.437 0.000 0.292 327 M C -1.804 174.517 176.300 0.035 0.000 1.081 327 M CA -0.546 54.774 55.300 0.033 0.000 0.919 327 M CB 2.106 34.727 32.600 0.035 0.000 1.634 327 M HN 0.463 nan 8.290 nan 0.000 0.451 328 L N 6.192 127.468 121.223 0.087 0.000 2.349 328 L HA 0.544 5.146 4.340 0.437 0.000 0.275 328 L C -0.188 176.797 176.870 0.192 0.000 1.115 328 L CA -0.521 54.370 54.840 0.086 0.000 0.820 328 L CB 0.595 42.700 42.059 0.077 0.000 1.135 328 L HN 0.722 nan 8.230 nan 0.000 0.445 329 I N -1.472 119.086 120.570 -0.018 0.000 3.322 329 I HA 0.655 5.087 4.170 0.437 0.000 0.313 329 I C -0.811 174.968 176.117 -0.563 0.000 1.129 329 I CA -0.869 60.199 61.300 -0.388 0.000 0.963 329 I CB 1.970 39.848 38.000 -0.203 0.000 1.273 329 I HN 0.519 nan 8.210 nan 0.000 0.473 330 D N 1.267 121.131 120.400 -0.893 0.000 3.585 330 D HA -0.188 4.715 4.640 0.437 0.000 0.251 330 D C -0.831 175.192 176.300 -0.461 0.000 1.065 330 D CA 0.522 54.235 54.000 -0.478 0.000 1.048 330 D CB -0.879 39.818 40.800 -0.172 0.000 0.952 330 D HN 0.545 nan 8.370 nan 0.000 0.421 331 F N 1.159 121.105 119.950 -0.006 0.000 2.660 331 F HA 0.179 4.964 4.527 0.431 0.000 0.297 331 F C 2.061 177.771 175.800 -0.151 0.000 1.132 331 F CA 0.270 58.190 58.000 -0.133 0.000 1.372 331 F CB -0.384 38.669 39.000 0.088 0.000 1.003 331 F HN 0.357 nan 8.300 nan 0.000 0.524 332 E N -0.355 119.778 120.200 -0.113 0.000 2.160 332 E HA -0.257 4.355 4.350 0.437 0.000 0.195 332 E C 0.799 177.198 176.600 -0.335 0.000 0.991 332 E CA 1.761 58.001 56.400 -0.267 0.000 0.810 332 E CB -0.566 28.857 29.700 -0.461 0.000 0.742 332 E HN 0.480 nan 8.360 nan 0.000 0.466 333 Y N 1.585 121.856 120.300 -0.049 0.000 2.457 333 Y HA 0.273 5.072 4.550 0.415 0.000 0.263 333 Y C 0.663 176.310 175.900 -0.421 0.000 1.164 333 Y CA -0.259 57.797 58.100 -0.073 0.000 1.274 333 Y CB 0.508 39.041 38.460 0.122 0.000 1.097 333 Y HN -0.128 nan 8.280 nan 0.000 0.523 334 S N 1.046 116.589 115.700 -0.263 0.000 2.562 334 S HA 0.422 5.155 4.470 0.437 0.000 0.281 334 S C 0.313 174.561 174.600 -0.587 0.000 1.333 334 S CA -0.108 57.809 58.200 -0.472 0.000 1.052 334 S CB 0.660 63.703 63.200 -0.261 0.000 0.884 334 S HN 0.399 nan 8.310 nan 0.000 0.506 335 S N 1.565 116.760 115.700 -0.843 0.000 2.611 335 S HA 0.436 5.168 4.470 0.437 0.000 0.270 335 S C -1.552 172.762 174.600 -0.477 0.000 1.131 335 S CA -1.020 56.869 58.200 -0.519 0.000 0.826 335 S CB 0.033 62.880 63.200 -0.588 0.000 1.095 335 S HN 0.445 nan 8.310 nan 0.000 0.461 336 Y N 2.049 122.333 120.300 -0.026 0.000 2.544 336 Y HA 0.579 5.363 4.550 0.391 0.000 0.330 336 Y C 0.951 176.756 175.900 -0.159 0.000 1.136 336 Y CA 1.227 59.318 58.100 -0.015 0.000 1.417 336 Y CB 0.493 39.003 38.460 0.082 0.000 1.229 336 Y HN 0.909 nan 8.280 nan 0.000 0.532 337 N N 0.795 119.432 118.700 -0.106 0.000 3.116 337 N HA 0.221 5.224 4.740 0.437 0.000 0.244 337 N C -1.998 173.341 175.510 -0.285 0.000 1.485 337 N CA -1.079 51.832 53.050 -0.231 0.000 0.884 337 N CB 0.585 38.946 38.487 -0.209 0.000 1.415 337 N HN 0.259 nan 8.380 nan 0.000 0.524 338 Y N 1.685 121.931 120.300 -0.090 0.000 2.544 338 Y HA 0.160 4.994 4.550 0.474 0.000 0.330 338 Y C 2.049 177.737 175.900 -0.354 0.000 1.136 338 Y CA 0.167 58.105 58.100 -0.270 0.000 1.417 338 Y CB 0.545 38.678 38.460 -0.545 0.000 1.229 338 Y HN 0.504 nan 8.280 nan 0.000 0.532 339 R N 2.147 122.513 120.500 -0.224 0.000 2.133 339 R HA -0.214 4.388 4.340 0.437 0.000 0.247 339 R C 2.078 178.199 176.300 -0.299 0.000 1.151 339 R CA 1.856 57.754 56.100 -0.336 0.000 0.971 339 R CB -0.698 29.423 30.300 -0.299 0.000 0.866 339 R HN 1.041 nan 8.270 nan 0.000 0.447 340 G N -0.093 108.462 108.800 -0.409 0.000 2.448 340 G HA2 -0.300 3.922 3.960 0.437 0.000 0.219 340 G HA3 -0.300 3.922 3.960 0.437 0.000 0.219 340 G C 1.222 175.978 174.900 -0.241 0.000 1.127 340 G CA 0.566 45.437 45.100 -0.383 0.000 0.766 340 G HN 0.453 nan 8.290 nan 0.000 0.552 341 F N 1.411 121.147 119.950 -0.357 0.000 2.146 341 F HA 0.005 4.829 4.527 0.495 0.000 0.298 341 F C 2.164 177.926 175.800 -0.063 0.000 1.096 341 F CA 1.642 59.612 58.000 -0.050 0.000 1.275 341 F CB -0.029 39.010 39.000 0.065 0.000 1.008 341 F HN 0.112 nan 8.300 nan 0.000 0.480 342 D N 0.504 120.896 120.400 -0.014 0.000 2.097 342 D HA -0.169 4.734 4.640 0.437 0.000 0.195 342 D C 2.298 178.468 176.300 -0.216 0.000 0.989 342 D CA 1.736 55.719 54.000 -0.029 0.000 0.827 342 D CB -0.224 40.657 40.800 0.135 0.000 0.966 342 D HN 0.389 nan 8.370 nan 0.000 0.456 343 I N -0.063 120.313 120.570 -0.324 0.000 2.233 343 I HA -0.079 4.353 4.170 0.437 0.000 0.243 343 I C 2.535 178.114 176.117 -0.897 0.000 1.093 343 I CA 1.056 61.964 61.300 -0.654 0.000 1.380 343 I CB -0.650 36.930 38.000 -0.701 0.000 1.067 343 I HN 0.035 nan 8.210 nan 0.000 0.413 344 G N 1.125 109.570 108.800 -0.593 0.000 2.476 344 G HA2 -0.378 3.844 3.960 0.437 0.000 0.218 344 G HA3 -0.378 3.844 3.960 0.437 0.000 0.218 344 G C 1.386 176.075 174.900 -0.352 0.000 1.164 344 G CA 1.550 46.411 45.100 -0.398 0.000 0.768 344 G HN 0.377 nan 8.290 nan 0.000 0.560 345 N N -0.029 118.380 118.700 -0.485 0.000 2.120 345 N HA -0.174 4.828 4.740 0.437 0.000 0.188 345 N C 1.984 177.419 175.510 -0.124 0.000 1.024 345 N CA 1.827 54.656 53.050 -0.369 0.000 0.852 345 N CB -0.424 37.724 38.487 -0.566 0.000 1.003 345 N HN 0.481 nan 8.380 nan 0.000 0.424 346 H N -0.619 118.302 119.070 -0.249 0.000 2.319 346 H HA -0.090 4.727 4.556 0.435 0.000 0.299 346 H C 1.430 176.784 175.328 0.043 0.000 1.092 346 H CA 1.966 57.944 56.048 -0.116 0.000 1.302 346 H CB -0.523 29.102 29.762 -0.228 0.000 1.373 346 H HN 0.185 nan 8.280 nan 0.000 0.497 347 F N 0.246 119.890 119.950 -0.511 0.000 2.095 347 F HA -0.231 4.562 4.527 0.444 0.000 0.298 347 F C 2.994 178.481 175.800 -0.520 0.000 1.104 347 F CA 0.951 58.432 58.000 -0.865 0.000 1.232 347 F CB -1.486 36.951 39.000 -0.939 0.000 0.987 347 F HN 0.310 nan 8.300 nan 0.000 0.475 348 C N 0.034 119.381 119.300 0.079 0.000 2.413 348 C HA -0.167 4.555 4.460 0.437 0.000 0.277 348 C C 2.611 177.763 174.990 0.270 0.000 1.265 348 C CA 0.768 59.941 59.018 0.259 0.000 1.752 348 C CB -0.890 26.942 27.740 0.152 0.000 1.998 348 C HN 0.385 nan 8.230 nan 0.000 0.489 349 E N -0.323 120.010 120.200 0.223 0.000 2.333 349 E HA -0.174 4.438 4.350 0.437 0.000 0.198 349 E C 1.670 178.391 176.600 0.202 0.000 1.007 349 E CA 0.913 57.472 56.400 0.265 0.000 0.845 349 E CB -0.266 29.548 29.700 0.190 0.000 0.766 349 E HN 0.809 nan 8.360 nan 0.000 0.507 350 W N 0.449 121.640 121.300 -0.181 0.000 2.364 350 W HA -0.064 4.858 4.660 0.435 0.000 0.281 350 W C 2.087 178.488 176.519 -0.197 0.000 1.219 350 W CA 0.810 58.034 57.345 -0.201 0.000 1.220 350 W CB -0.562 28.734 29.460 -0.273 0.000 1.127 350 W HN 0.091 nan 8.180 nan 0.000 0.556 351 M N -2.165 117.404 119.600 -0.052 0.000 2.541 351 M HA 0.038 4.781 4.480 0.437 0.000 0.252 351 M C -0.627 175.330 176.300 -0.573 0.000 1.125 351 M CA 0.735 55.810 55.300 -0.374 0.000 1.091 351 M CB -0.101 32.148 32.600 -0.585 0.000 1.420 351 M HN -0.282 nan 8.290 nan 0.000 0.486 352 Y N 0.003 120.308 120.300 0.008 0.000 2.350 352 Y HA 0.409 5.222 4.550 0.438 0.000 0.338 352 Y C -0.591 175.108 175.900 -0.335 0.000 0.961 352 Y CA -2.020 55.998 58.100 -0.138 0.000 1.100 352 Y CB 0.932 39.286 38.460 -0.176 0.000 1.179 352 Y HN -0.142 nan 8.280 nan 0.000 0.454 353 D N 2.051 122.384 120.400 -0.111 0.000 2.425 353 D HA 0.213 5.116 4.640 0.437 0.000 0.240 353 D C -0.823 175.478 176.300 0.000 0.000 1.080 353 D CA -0.571 53.376 54.000 -0.088 0.000 0.836 353 D CB 0.725 41.526 40.800 0.001 0.000 1.125 353 D HN 0.456 nan 8.370 nan 0.000 0.525 354 Y N 1.317 121.777 120.300 0.266 0.000 2.493 354 Y HA 0.093 4.905 4.550 0.438 0.000 0.275 354 Y C 2.032 178.081 175.900 0.249 0.000 1.183 354 Y CA -0.074 58.201 58.100 0.291 0.000 1.258 354 Y CB 0.227 38.751 38.460 0.106 0.000 1.108 354 Y HN 0.359 nan 8.280 nan 0.000 0.521 355 S N -1.861 114.027 115.700 0.314 0.000 2.540 355 S HA 0.050 4.782 4.470 0.437 0.000 0.218 355 S C 0.136 174.897 174.600 0.268 0.000 0.977 355 S CA -0.420 57.924 58.200 0.240 0.000 0.918 355 S CB -0.564 62.733 63.200 0.160 0.000 0.806 355 S HN 0.269 nan 8.310 nan 0.000 0.496 356 Y N 2.998 123.397 120.300 0.166 0.000 2.526 356 Y HA 0.288 5.100 4.550 0.436 0.000 0.330 356 Y C 1.042 177.057 175.900 0.191 0.000 1.156 356 Y CA -0.222 57.943 58.100 0.108 0.000 1.419 356 Y CB 0.778 39.247 38.460 0.015 0.000 1.250 356 Y HN 0.130 nan 8.280 nan 0.000 0.540 357 E N 2.998 123.077 120.200 -0.202 0.000 2.478 357 E HA 0.149 4.761 4.350 0.437 0.000 0.194 357 E C 0.618 177.128 176.600 -0.149 0.000 1.045 357 E CA 0.942 57.301 56.400 -0.068 0.000 0.868 357 E CB -0.216 29.483 29.700 -0.002 0.000 0.885 357 E HN 0.630 nan 8.360 nan 0.000 0.505 358 K N 0.016 119.887 120.400 -0.882 0.000 2.340 358 K HA 0.563 5.146 4.320 0.437 0.000 0.244 358 K C -0.624 175.098 176.600 -1.463 0.000 0.973 358 K CA -0.991 54.780 56.287 -0.861 0.000 0.828 358 K CB 0.490 32.623 32.500 -0.612 0.000 1.226 358 K HN 0.246 nan 8.250 nan 0.000 0.437 359 Y N 3.095 122.494 120.300 -1.502 0.000 2.811 359 Y HA 0.102 4.915 4.550 0.438 0.000 0.334 359 Y C -1.037 174.440 175.900 -0.704 0.000 1.247 359 Y CA -0.773 56.473 58.100 -1.423 0.000 1.526 359 Y CB 1.152 39.210 38.460 -0.669 0.000 1.284 359 Y HN 0.565 nan 8.280 nan 0.000 0.586 360 P HA 0.061 nan 4.420 nan 0.000 0.255 360 P C -0.473 176.317 177.300 -0.850 0.000 1.301 360 P CA 0.288 62.491 63.100 -1.495 0.000 0.817 360 P CB -0.211 30.850 31.700 -1.065 0.000 1.259 361 F N -2.644 117.093 119.950 -0.355 0.000 2.884 361 F HA -0.213 4.575 4.527 0.436 0.000 0.294 361 F C 0.315 176.297 175.800 0.305 0.000 0.723 361 F CA 0.561 58.517 58.000 -0.074 0.000 1.294 361 F CB -2.968 36.045 39.000 0.021 0.000 1.551 361 F HN 0.107 nan 8.300 nan 0.000 0.363 362 F N -2.341 117.749 119.950 0.234 0.000 2.662 362 F HA 0.964 5.756 4.527 0.441 0.000 0.312 362 F C -0.542 175.368 175.800 0.183 0.000 1.113 362 F CA -1.169 57.012 58.000 0.302 0.000 0.951 362 F CB 1.259 40.487 39.000 0.380 0.000 1.344 362 F HN 0.062 nan 8.300 nan 0.000 0.462 363 R N 0.978 121.526 120.500 0.080 0.000 2.621 363 R HA 0.932 5.535 4.340 0.437 0.000 0.292 363 R C -1.492 174.939 176.300 0.218 0.000 0.969 363 R CA -0.684 55.343 56.100 -0.121 0.000 0.887 363 R CB 0.988 31.113 30.300 -0.292 0.000 1.180 363 R HN 1.725 nan 8.270 nan 0.000 0.450 364 A N 1.815 124.766 122.820 0.218 0.000 2.317 364 A HA 0.730 5.312 4.320 0.437 0.000 0.327 364 A C -0.688 176.877 177.584 -0.031 0.000 1.178 364 A CA -0.743 51.412 52.037 0.198 0.000 0.817 364 A CB 1.144 20.415 19.000 0.452 0.000 1.189 364 A HN 0.767 nan 8.150 nan 0.000 0.489 365 N N 2.328 120.943 118.700 -0.142 0.000 2.581 365 N HA 0.153 5.156 4.740 0.437 0.000 0.279 365 N C -0.006 175.412 175.510 -0.153 0.000 1.124 365 N CA -0.514 52.460 53.050 -0.127 0.000 0.833 365 N CB 1.096 39.521 38.487 -0.103 0.000 1.338 365 N HN 0.483 nan 8.380 nan 0.000 0.533 366 I N 3.440 123.909 120.570 -0.168 0.000 2.335 366 I HA -0.108 4.324 4.170 0.437 0.000 0.251 366 I C 1.891 177.930 176.117 -0.130 0.000 1.129 366 I CA 1.397 62.569 61.300 -0.214 0.000 1.402 366 I CB 0.242 37.998 38.000 -0.406 0.000 1.069 366 I HN 0.473 nan 8.210 nan 0.000 0.424 367 R N -0.025 120.415 120.500 -0.100 0.000 2.237 367 R HA -0.071 4.531 4.340 0.437 0.000 0.219 367 R C 1.533 177.838 176.300 0.009 0.000 1.080 367 R CA 0.512 56.588 56.100 -0.040 0.000 0.995 367 R CB -0.206 30.069 30.300 -0.041 0.000 0.875 367 R HN 0.165 nan 8.270 nan 0.000 0.462 368 K N 0.107 120.513 120.400 0.009 0.000 2.459 368 K HA -0.006 4.577 4.320 0.437 0.000 0.193 368 K C 0.008 176.694 176.600 0.143 0.000 1.030 368 K CA 0.055 56.384 56.287 0.069 0.000 1.026 368 K CB -0.352 32.166 32.500 0.030 0.000 0.809 368 K HN 0.117 nan 8.250 nan 0.000 0.504 369 Y N 3.706 123.970 120.300 -0.060 0.000 2.805 369 Y HA -0.051 4.760 4.550 0.435 0.000 0.337 369 Y C -1.872 173.842 175.900 -0.311 0.000 1.252 369 Y CA -1.959 56.033 58.100 -0.181 0.000 1.515 369 Y CB 0.188 38.560 38.460 -0.147 0.000 1.305 369 Y HN 0.042 nan 8.280 nan 0.000 0.600 370 P HA -0.026 nan 4.420 nan 0.000 0.266 370 P C -0.432 176.538 177.300 -0.549 0.000 1.195 370 P CA -0.042 62.366 63.100 -1.153 0.000 0.768 370 P CB 0.383 30.779 31.700 -2.174 0.000 0.838 371 T N -0.728 113.651 114.554 -0.292 0.000 2.748 371 T HA 0.066 4.679 4.350 0.437 0.000 0.304 371 T C 1.354 175.946 174.700 -0.181 0.000 1.041 371 T CA -0.439 61.573 62.100 -0.146 0.000 1.033 371 T CB 0.737 69.566 68.868 -0.065 0.000 0.995 371 T HN 0.418 nan 8.240 nan 0.000 0.536 372 K N 0.584 120.931 120.400 -0.089 0.000 2.113 372 K HA -0.206 4.376 4.320 0.437 0.000 0.208 372 K C 2.303 178.875 176.600 -0.047 0.000 1.047 372 K CA 1.692 57.941 56.287 -0.063 0.000 0.928 372 K CB -0.216 32.275 32.500 -0.014 0.000 0.716 372 K HN 0.726 nan 8.250 nan 0.000 0.446 373 K N 0.589 120.971 120.400 -0.030 0.000 2.032 373 K HA -0.219 4.363 4.320 0.437 0.000 0.209 373 K C 2.160 178.773 176.600 0.021 0.000 1.048 373 K CA 1.901 58.192 56.287 0.007 0.000 0.927 373 K CB -0.016 32.487 32.500 0.005 0.000 0.712 373 K HN 0.254 nan 8.250 nan 0.000 0.441 374 Q N 0.108 119.883 119.800 -0.042 0.000 2.084 374 Q HA -0.193 4.409 4.340 0.437 0.000 0.202 374 Q C 2.241 178.190 176.000 -0.086 0.000 0.978 374 Q CA 1.764 57.555 55.803 -0.021 0.000 0.844 374 Q CB 0.035 28.723 28.738 -0.083 0.000 0.898 374 Q HN 0.444 nan 8.270 nan 0.000 0.426 375 Q N 0.247 119.864 119.800 -0.304 0.000 2.084 375 Q HA -0.136 4.466 4.340 0.437 0.000 0.202 375 Q C 2.121 178.178 176.000 0.096 0.000 0.978 375 Q CA 1.028 56.641 55.803 -0.317 0.000 0.844 375 Q CB -0.091 28.423 28.738 -0.373 0.000 0.898 375 Q HN 0.364 nan 8.270 nan 0.000 0.426 376 L N -0.354 120.924 121.223 0.091 0.000 2.083 376 L HA -0.219 4.383 4.340 0.437 0.000 0.209 376 L C 2.472 179.459 176.870 0.195 0.000 1.083 376 L CA 1.301 56.230 54.840 0.148 0.000 0.752 376 L CB -0.406 41.722 42.059 0.115 0.000 0.899 376 L HN 0.319 nan 8.230 nan 0.000 0.433 377 H N -0.416 118.729 119.070 0.124 0.000 2.319 377 H HA -0.275 4.544 4.556 0.438 0.000 0.299 377 H C 2.010 177.451 175.328 0.188 0.000 1.092 377 H CA 2.062 58.193 56.048 0.138 0.000 1.302 377 H CB -0.223 29.616 29.762 0.129 0.000 1.373 377 H HN 0.269 nan 8.280 nan 0.000 0.497 378 F N 1.006 121.013 119.950 0.095 0.000 2.075 378 F HA -0.182 4.606 4.527 0.435 0.000 0.297 378 F C 2.373 178.225 175.800 0.085 0.000 1.113 378 F CA 1.993 60.066 58.000 0.123 0.000 1.218 378 F CB -0.360 38.849 39.000 0.348 0.000 0.984 378 F HN 0.325 nan 8.300 nan 0.000 0.472 379 I N -2.217 118.579 120.570 0.376 0.000 2.546 379 I HA -0.118 4.314 4.170 0.437 0.000 0.255 379 I C 2.015 178.176 176.117 0.073 0.000 1.163 379 I CA 1.461 62.896 61.300 0.226 0.000 1.457 379 I CB -0.815 37.310 38.000 0.208 0.000 1.092 379 I HN -0.023 nan 8.210 nan 0.000 0.434 380 S N 0.837 116.566 115.700 0.049 0.000 2.447 380 S HA -0.074 4.659 4.470 0.437 0.000 0.233 380 S C 2.077 176.646 174.600 -0.053 0.000 1.006 380 S CA 1.476 59.691 58.200 0.024 0.000 0.957 380 S CB -0.199 63.038 63.200 0.062 0.000 0.773 380 S HN 0.580 nan 8.310 nan 0.000 0.507 381 S N -0.135 115.480 115.700 -0.143 0.000 2.404 381 S HA 0.093 4.826 4.470 0.437 0.000 0.223 381 S C 1.519 176.017 174.600 -0.171 0.000 1.040 381 S CA 0.143 58.230 58.200 -0.189 0.000 0.957 381 S CB -0.320 62.699 63.200 -0.303 0.000 0.826 381 S HN 0.653 nan 8.310 nan 0.000 0.491 382 Y N 2.506 122.613 120.300 -0.323 0.000 2.145 382 Y HA -0.102 4.708 4.550 0.434 0.000 0.286 382 Y C 1.873 177.675 175.900 -0.163 0.000 1.145 382 Y CA 1.408 59.344 58.100 -0.273 0.000 1.148 382 Y CB -0.348 37.948 38.460 -0.275 0.000 0.981 382 Y HN 0.122 nan 8.280 nan 0.000 0.507 383 L N 0.474 121.644 121.223 -0.087 0.000 2.017 383 L HA -0.164 4.438 4.340 0.437 0.000 0.208 383 L C -0.488 176.175 176.870 -0.346 0.000 1.073 383 L CA 1.516 56.146 54.840 -0.349 0.000 0.745 383 L CB -1.643 39.812 42.059 -1.008 0.000 0.894 383 L HN 0.242 nan 8.230 nan 0.000 0.432 384 P HA -0.081 nan 4.420 nan 0.000 0.222 384 P C 1.272 178.543 177.300 -0.048 0.000 1.153 384 P CA 1.482 64.585 63.100 0.006 0.000 0.798 384 P CB 0.072 31.835 31.700 0.105 0.000 0.796 385 A N -0.537 122.211 122.820 -0.120 0.000 1.933 385 A HA -0.172 4.410 4.320 0.437 0.000 0.218 385 A C 2.031 179.540 177.584 -0.125 0.000 1.175 385 A CA 1.256 53.210 52.037 -0.138 0.000 0.628 385 A CB -1.686 17.193 19.000 -0.201 0.000 0.814 385 A HN 0.125 nan 8.150 nan 0.000 0.444 386 F N 0.285 119.993 119.950 -0.402 0.000 2.335 386 F HA 0.141 4.930 4.527 0.436 0.000 0.296 386 F C 0.481 176.188 175.800 -0.155 0.000 1.091 386 F CA 0.724 58.505 58.000 -0.366 0.000 1.399 386 F CB 0.118 38.752 39.000 -0.610 0.000 1.067 386 F HN 0.312 nan 8.300 nan 0.000 0.520 387 Q N -0.727 118.997 119.800 -0.127 0.000 2.337 387 Q HA 0.327 4.929 4.340 0.437 0.000 0.264 387 Q C 0.530 176.539 176.000 0.015 0.000 1.007 387 Q CA 0.235 55.981 55.803 -0.094 0.000 0.727 387 Q CB 0.564 29.310 28.738 0.013 0.000 1.256 387 Q HN 0.212 nan 8.270 nan 0.000 0.467 388 N N 3.128 121.817 118.700 -0.019 0.000 2.137 388 N HA -0.220 4.782 4.740 0.437 0.000 0.190 388 N C 1.330 176.871 175.510 0.053 0.000 1.017 388 N CA 2.058 55.115 53.050 0.013 0.000 0.859 388 N CB -0.627 37.851 38.487 -0.015 0.000 1.002 388 N HN 0.806 nan 8.380 nan 0.000 0.428 389 D N -1.484 118.946 120.400 0.049 0.000 2.392 389 D HA -0.089 4.814 4.640 0.437 0.000 0.228 389 D C 1.395 177.743 176.300 0.079 0.000 1.003 389 D CA 0.106 54.134 54.000 0.047 0.000 0.917 389 D CB -0.610 40.205 40.800 0.025 0.000 0.890 389 D HN 0.586 nan 8.370 nan 0.000 0.532 390 F N 2.166 122.115 119.950 -0.001 0.000 2.171 390 F HA -0.138 4.653 4.527 0.439 0.000 0.300 390 F C 2.714 178.527 175.800 0.021 0.000 1.090 390 F CA 2.387 60.399 58.000 0.020 0.000 1.293 390 F CB -0.437 38.586 39.000 0.039 0.000 1.013 390 F HN 0.094 nan 8.300 nan 0.000 0.486 391 E N 0.294 120.530 120.200 0.061 0.000 2.265 391 E HA -0.208 4.404 4.350 0.437 0.000 0.196 391 E C 1.584 178.122 176.600 -0.103 0.000 0.996 391 E CA 1.555 57.946 56.400 -0.016 0.000 0.832 391 E CB -1.078 28.655 29.700 0.056 0.000 0.756 391 E HN 0.550 nan 8.360 nan 0.000 0.491 392 N N -0.417 118.225 118.700 -0.097 0.000 2.463 392 N HA 0.114 5.117 4.740 0.437 0.000 0.181 392 N C 0.489 175.929 175.510 -0.117 0.000 1.078 392 N CA 0.068 53.068 53.050 -0.083 0.000 0.902 392 N CB -0.025 38.434 38.487 -0.046 0.000 0.970 392 N HN 0.420 nan 8.380 nan 0.000 0.451 393 L N 1.096 122.197 121.223 -0.204 0.000 2.452 393 L HA 0.100 4.702 4.340 0.437 0.000 0.267 393 L C 1.075 177.846 176.870 -0.166 0.000 1.188 393 L CA -0.472 54.249 54.840 -0.198 0.000 0.821 393 L CB 0.303 42.184 42.059 -0.296 0.000 1.102 393 L HN 0.048 nan 8.230 nan 0.000 0.470 394 S N -0.112 115.524 115.700 -0.107 0.000 2.579 394 S HA 0.029 4.761 4.470 0.437 0.000 0.275 394 S C 1.048 175.600 174.600 -0.081 0.000 1.345 394 S CA -0.427 57.729 58.200 -0.074 0.000 1.031 394 S CB 1.138 64.312 63.200 -0.043 0.000 0.892 394 S HN 0.656 nan 8.310 nan 0.000 0.529 395 T N 1.942 116.465 114.554 -0.053 0.000 2.803 395 T HA -0.126 4.486 4.350 0.437 0.000 0.269 395 T C 1.564 176.257 174.700 -0.012 0.000 1.052 395 T CA 1.939 64.019 62.100 -0.032 0.000 1.136 395 T CB -0.425 68.438 68.868 -0.008 0.000 0.864 395 T HN 0.775 nan 8.240 nan 0.000 0.467 396 E N 0.834 121.028 120.200 -0.010 0.000 2.072 396 E HA -0.132 4.480 4.350 0.437 0.000 0.191 396 E C 2.326 178.931 176.600 0.009 0.000 0.985 396 E CA 1.000 57.403 56.400 0.005 0.000 0.801 396 E CB -0.091 29.611 29.700 0.004 0.000 0.750 396 E HN 0.613 nan 8.360 nan 0.000 0.452 397 E N 1.092 121.285 120.200 -0.011 0.000 2.047 397 E HA -0.154 4.458 4.350 0.437 0.000 0.191 397 E C 2.023 178.628 176.600 0.010 0.000 0.987 397 E CA 0.912 57.308 56.400 -0.007 0.000 0.799 397 E CB 0.044 29.720 29.700 -0.041 0.000 0.752 397 E HN 0.122 nan 8.360 nan 0.000 0.449 398 K N 0.496 120.868 120.400 -0.046 0.000 2.057 398 K HA -0.092 4.491 4.320 0.437 0.000 0.207 398 K C 2.397 179.088 176.600 0.152 0.000 1.049 398 K CA 1.333 57.626 56.287 0.010 0.000 0.931 398 K CB -0.117 32.318 32.500 -0.109 0.000 0.714 398 K HN -0.038 nan 8.250 nan 0.000 0.440 399 S N 1.424 117.179 115.700 0.092 0.000 2.368 399 S HA -0.099 4.633 4.470 0.437 0.000 0.225 399 S C 2.029 176.689 174.600 0.101 0.000 1.030 399 S CA 1.033 59.292 58.200 0.098 0.000 0.999 399 S CB -0.240 62.999 63.200 0.065 0.000 0.844 399 S HN 0.197 nan 8.310 nan 0.000 0.459 400 I N 1.332 121.955 120.570 0.087 0.000 2.179 400 I HA -0.200 4.232 4.170 0.437 0.000 0.242 400 I C 2.077 178.263 176.117 0.115 0.000 1.088 400 I CA 1.281 62.633 61.300 0.086 0.000 1.357 400 I CB -0.402 37.639 38.000 0.068 0.000 1.051 400 I HN 0.238 nan 8.210 nan 0.000 0.409 401 I N 0.566 121.230 120.570 0.155 0.000 2.208 401 I HA -0.323 4.110 4.170 0.437 0.000 0.245 401 I C 2.507 178.733 176.117 0.182 0.000 1.097 401 I CA 1.578 62.998 61.300 0.200 0.000 1.363 401 I CB -0.396 37.800 38.000 0.326 0.000 1.051 401 I HN 0.176 nan 8.210 nan 0.000 0.413 402 K N 0.597 121.115 120.400 0.196 0.000 2.057 402 K HA -0.176 4.406 4.320 0.437 0.000 0.206 402 K C 2.428 179.101 176.600 0.122 0.000 1.050 402 K CA 1.711 58.095 56.287 0.162 0.000 0.935 402 K CB -0.360 32.246 32.500 0.177 0.000 0.715 402 K HN 0.429 nan 8.250 nan 0.000 0.439 403 E N 1.841 122.105 120.200 0.108 0.000 2.077 403 E HA -0.248 4.364 4.350 0.437 0.000 0.193 403 E C 1.780 178.429 176.600 0.081 0.000 0.989 403 E CA 1.642 58.093 56.400 0.084 0.000 0.800 403 E CB -0.590 29.152 29.700 0.070 0.000 0.746 403 E HN 0.539 nan 8.360 nan 0.000 0.452 404 E N -0.975 119.277 120.200 0.088 0.000 2.072 404 E HA -0.121 4.491 4.350 0.437 0.000 0.191 404 E C 2.249 178.901 176.600 0.087 0.000 0.985 404 E CA 1.208 57.657 56.400 0.083 0.000 0.801 404 E CB -0.156 29.597 29.700 0.088 0.000 0.750 404 E HN 0.581 nan 8.360 nan 0.000 0.452 405 M N 0.390 120.046 119.600 0.093 0.000 2.159 405 M HA -0.158 4.584 4.480 0.437 0.000 0.263 405 M C 1.990 178.338 176.300 0.079 0.000 1.063 405 M CA 1.205 56.552 55.300 0.078 0.000 1.110 405 M CB 0.059 32.702 32.600 0.071 0.000 1.374 405 M HN 0.176 nan 8.290 nan 0.000 0.411 406 L N -0.209 121.070 121.223 0.094 0.000 2.046 406 L HA -0.234 4.368 4.340 0.437 0.000 0.208 406 L C 2.418 179.346 176.870 0.096 0.000 1.077 406 L CA 0.826 55.730 54.840 0.106 0.000 0.747 406 L CB -0.770 41.346 42.059 0.094 0.000 0.896 406 L HN 0.384 nan 8.230 nan 0.000 0.432 407 L N 0.000 121.270 121.223 0.078 0.000 2.093 407 L HA -0.194 4.408 4.340 0.437 0.000 0.208 407 L C 2.474 179.392 176.870 0.080 0.000 1.085 407 L CA 1.691 56.568 54.840 0.063 0.000 0.755 407 L CB -0.651 41.435 42.059 0.046 0.000 0.904 407 L HN 0.286 nan 8.230 nan 0.000 0.435 408 E N -0.440 119.823 120.200 0.106 0.000 2.038 408 E HA -0.238 4.374 4.350 0.437 0.000 0.195 408 E C 2.104 178.841 176.600 0.227 0.000 1.000 408 E CA 2.604 59.112 56.400 0.180 0.000 0.803 408 E CB -0.232 29.558 29.700 0.150 0.000 0.750 408 E HN 0.470 nan 8.360 nan 0.000 0.448 409 V N -0.131 119.852 119.914 0.115 0.000 2.427 409 V HA -0.174 4.208 4.120 0.437 0.000 0.248 409 V C 1.916 178.072 176.094 0.102 0.000 1.051 409 V CA 1.957 64.282 62.300 0.042 0.000 1.048 409 V CB -0.750 30.993 31.823 -0.133 0.000 0.666 409 V HN 0.193 nan 8.190 nan 0.000 0.456 410 N N 0.723 119.502 118.700 0.132 0.000 2.244 410 N HA -0.075 4.927 4.740 0.437 0.000 0.183 410 N C 2.045 177.585 175.510 0.051 0.000 1.016 410 N CA 1.616 54.741 53.050 0.126 0.000 0.866 410 N CB -0.236 38.318 38.487 0.111 0.000 0.980 410 N HN 0.574 nan 8.380 nan 0.000 0.430 411 R N -0.054 120.465 120.500 0.032 0.000 2.066 411 R HA 0.000 4.603 4.340 0.437 0.000 0.232 411 R C 1.913 178.156 176.300 -0.095 0.000 1.131 411 R CA 0.982 57.041 56.100 -0.067 0.000 0.955 411 R CB -0.344 29.876 30.300 -0.132 0.000 0.851 411 R HN 0.143 nan 8.270 nan 0.000 0.432 412 F N 0.850 120.801 119.950 0.002 0.000 2.293 412 F HA -0.088 4.698 4.527 0.431 0.000 0.300 412 F C 2.461 178.247 175.800 -0.022 0.000 1.086 412 F CA 0.968 58.983 58.000 0.026 0.000 1.375 412 F CB -0.387 38.640 39.000 0.044 0.000 1.045 412 F HN 0.089 nan 8.300 nan 0.000 0.516 413 A N 0.314 123.183 122.820 0.083 0.000 1.948 413 A HA -0.206 4.377 4.320 0.437 0.000 0.220 413 A C 2.241 179.796 177.584 -0.048 0.000 1.177 413 A CA 1.569 53.584 52.037 -0.037 0.000 0.636 413 A CB -1.099 17.930 19.000 0.049 0.000 0.815 413 A HN 0.425 nan 8.150 nan 0.000 0.449 414 L N -1.062 120.196 121.223 0.058 0.000 2.079 414 L HA -0.247 4.355 4.340 0.437 0.000 0.210 414 L C 3.046 180.073 176.870 0.262 0.000 1.081 414 L CA 1.181 56.139 54.840 0.196 0.000 0.752 414 L CB -0.544 41.568 42.059 0.089 0.000 0.896 414 L HN 0.462 nan 8.230 nan 0.000 0.433 415 A N -1.155 121.754 122.820 0.148 0.000 1.968 415 A HA -0.184 4.398 4.320 0.437 0.000 0.217 415 A C 2.523 180.222 177.584 0.192 0.000 1.169 415 A CA 1.662 53.782 52.037 0.139 0.000 0.638 415 A CB -0.511 18.589 19.000 0.168 0.000 0.812 415 A HN 0.360 nan 8.150 nan 0.000 0.446 416 S N -0.802 114.967 115.700 0.115 0.000 2.353 416 S HA -0.242 4.491 4.470 0.437 0.000 0.222 416 S C 2.069 176.680 174.600 0.018 0.000 1.035 416 S CA 1.675 59.861 58.200 -0.024 0.000 1.025 416 S CB -0.619 62.422 63.200 -0.266 0.000 0.902 416 S HN 0.712 nan 8.310 nan 0.000 0.440 417 H N -0.662 118.461 119.070 0.088 0.000 2.319 417 H HA -0.070 4.749 4.556 0.440 0.000 0.299 417 H C 1.984 177.133 175.328 -0.299 0.000 1.092 417 H CA 1.663 57.679 56.048 -0.053 0.000 1.302 417 H CB -0.924 28.840 29.762 0.003 0.000 1.373 417 H HN 0.537 nan 8.280 nan 0.000 0.497 418 F N 0.619 120.432 119.950 -0.228 0.000 2.113 418 F HA -0.152 4.635 4.527 0.433 0.000 0.297 418 F C 2.508 178.163 175.800 -0.241 0.000 1.103 418 F CA 0.691 58.442 58.000 -0.416 0.000 1.248 418 F CB -0.261 38.544 39.000 -0.327 0.000 0.999 418 F HN 0.028 nan 8.300 nan 0.000 0.475 419 L N -0.574 120.644 121.223 -0.008 0.000 2.017 419 L HA -0.205 4.397 4.340 0.437 0.000 0.208 419 L C 1.867 178.721 176.870 -0.028 0.000 1.073 419 L CA 2.071 56.818 54.840 -0.155 0.000 0.745 419 L CB -1.060 40.665 42.059 -0.557 0.000 0.894 419 L HN 0.285 nan 8.230 nan 0.000 0.432 420 W N -0.802 120.545 121.300 0.078 0.000 2.518 420 W HA 0.110 5.042 4.660 0.453 0.000 0.273 420 W C 2.327 178.947 176.519 0.169 0.000 1.247 420 W CA 0.232 57.635 57.345 0.097 0.000 1.288 420 W CB -0.539 28.916 29.460 -0.007 0.000 1.107 420 W HN 0.304 nan 8.180 nan 0.000 0.586 421 G N 1.167 110.029 108.800 0.104 0.000 2.433 421 G HA2 -0.260 3.962 3.960 0.437 0.000 0.216 421 G HA3 -0.260 3.962 3.960 0.437 0.000 0.216 421 G C 1.421 176.490 174.900 0.281 0.000 1.186 421 G CA 1.010 46.098 45.100 -0.019 0.000 0.779 421 G HN 0.141 nan 8.290 nan 0.000 0.543 422 L N -1.199 120.158 121.223 0.224 0.000 2.017 422 L HA -0.077 4.525 4.340 0.437 0.000 0.208 422 L C 2.631 179.573 176.870 0.120 0.000 1.073 422 L CA 1.589 56.571 54.840 0.237 0.000 0.745 422 L CB -0.543 41.689 42.059 0.288 0.000 0.894 422 L HN 0.493 nan 8.230 nan 0.000 0.432 423 W N 0.534 121.756 121.300 -0.129 0.000 2.304 423 W HA -0.337 4.583 4.660 0.432 0.000 0.315 423 W C 2.870 179.309 176.519 -0.133 0.000 1.233 423 W CA 2.085 59.172 57.345 -0.429 0.000 1.261 423 W CB -0.228 29.225 29.460 -0.012 0.000 1.150 423 W HN 0.010 nan 8.180 nan 0.000 0.494 424 S N 0.006 115.925 115.700 0.364 0.000 2.402 424 S HA -0.166 4.566 4.470 0.437 0.000 0.229 424 S C 1.775 176.414 174.600 0.064 0.000 1.021 424 S CA 1.592 59.956 58.200 0.273 0.000 0.974 424 S CB -0.476 63.166 63.200 0.736 0.000 0.800 424 S HN 0.352 nan 8.310 nan 0.000 0.484 425 I N 0.830 121.466 120.570 0.109 0.000 2.226 425 I HA -0.129 4.304 4.170 0.437 0.000 0.245 425 I C 2.203 178.313 176.117 -0.011 0.000 1.100 425 I CA 0.886 62.255 61.300 0.115 0.000 1.374 425 I CB -0.472 37.611 38.000 0.138 0.000 1.057 425 I HN 0.162 nan 8.210 nan 0.000 0.413 426 V N 0.511 120.319 119.914 -0.178 0.000 2.343 426 V HA -0.266 4.116 4.120 0.437 0.000 0.247 426 V C 2.547 178.407 176.094 -0.391 0.000 1.051 426 V CA 1.603 63.741 62.300 -0.270 0.000 1.036 426 V CB -0.708 30.900 31.823 -0.360 0.000 0.654 426 V HN 0.446 nan 8.190 nan 0.000 0.451 427 Q N 0.137 119.523 119.800 -0.691 0.000 2.124 427 Q HA -0.119 4.484 4.340 0.437 0.000 0.202 427 Q C 2.431 177.968 176.000 -0.771 0.000 0.977 427 Q CA 1.825 57.034 55.803 -0.990 0.000 0.850 427 Q CB -0.943 26.725 28.738 -1.784 0.000 0.901 427 Q HN 0.649 nan 8.270 nan 0.000 0.429 428 A N 0.908 123.491 122.820 -0.395 0.000 2.024 428 A HA -0.233 4.349 4.320 0.437 0.000 0.220 428 A C 2.152 179.810 177.584 0.124 0.000 1.164 428 A CA 2.072 54.097 52.037 -0.020 0.000 0.643 428 A CB -0.238 18.848 19.000 0.143 0.000 0.806 428 A HN 0.225 nan 8.150 nan 0.000 0.451 429 K N 0.150 120.630 120.400 0.133 0.000 2.168 429 K HA 0.137 4.719 4.320 0.437 0.000 0.201 429 K C 1.614 178.222 176.600 0.013 0.000 1.049 429 K CA 1.340 57.731 56.287 0.174 0.000 0.974 429 K CB -0.317 32.187 32.500 0.007 0.000 0.792 429 K HN 0.591 nan 8.250 nan 0.000 0.463 430 I N -2.483 118.026 120.570 -0.101 0.000 3.645 430 I HA 0.236 4.668 4.170 0.437 0.000 0.300 430 I C 0.534 176.585 176.117 -0.109 0.000 1.260 430 I CA -0.343 60.896 61.300 -0.103 0.000 1.365 430 I CB 0.482 38.407 38.000 -0.126 0.000 1.077 430 I HN -0.057 nan 8.210 nan 0.000 0.439 431 S N 1.078 116.674 115.700 -0.173 0.000 2.525 431 S HA 0.412 5.145 4.470 0.437 0.000 0.290 431 S C 0.832 175.435 174.600 0.005 0.000 1.152 431 S CA -0.083 58.042 58.200 -0.126 0.000 1.072 431 S CB 1.294 64.320 63.200 -0.289 0.000 1.027 431 S HN 0.444 nan 8.310 nan 0.000 0.500 432 S N 3.971 119.702 115.700 0.051 0.000 2.568 432 S HA 0.354 5.086 4.470 0.437 0.000 0.232 432 S C 0.368 175.041 174.600 0.121 0.000 0.975 432 S CA -0.484 57.768 58.200 0.088 0.000 0.949 432 S CB -0.612 62.623 63.200 0.058 0.000 0.829 432 S HN 0.680 nan 8.310 nan 0.000 0.479 433 I N 2.394 123.065 120.570 0.169 0.000 2.752 433 I HA 0.049 4.482 4.170 0.437 0.000 0.287 433 I C 0.925 177.152 176.117 0.185 0.000 1.188 433 I CA 0.135 61.534 61.300 0.164 0.000 1.427 433 I CB 0.515 38.630 38.000 0.192 0.000 1.365 433 I HN 0.322 nan 8.210 nan 0.000 0.585 434 E N 6.375 126.605 120.200 0.050 0.000 1.814 434 E HA 0.186 4.798 4.350 0.437 0.000 0.264 434 E C -1.356 175.217 176.600 -0.045 0.000 1.179 434 E CA -0.072 56.319 56.400 -0.015 0.000 0.972 434 E CB 0.223 29.812 29.700 -0.186 0.000 1.077 434 E HN 0.375 nan 8.360 nan 0.000 0.417 435 F N 1.107 121.002 119.950 -0.092 0.000 2.641 435 F HA 0.421 5.211 4.527 0.439 0.000 0.308 435 F C 0.008 175.714 175.800 -0.158 0.000 1.105 435 F CA -0.775 57.124 58.000 -0.169 0.000 0.964 435 F CB 1.682 40.303 39.000 -0.633 0.000 1.294 435 F HN 0.189 nan 8.300 nan 0.000 0.442 436 G N 3.854 112.223 108.800 -0.718 0.000 3.101 436 G HA2 0.104 4.326 3.960 0.437 0.000 0.272 436 G HA3 0.104 4.326 3.960 0.437 0.000 0.272 436 G C 0.003 174.751 174.900 -0.253 0.000 0.801 436 G CA 0.011 44.807 45.100 -0.505 0.000 1.978 436 G HN 0.726 nan 8.290 nan 0.000 0.591 437 Y N 1.256 121.619 120.300 0.104 0.000 2.224 437 Y HA -0.150 4.662 4.550 0.437 0.000 0.289 437 Y C 2.755 178.782 175.900 0.212 0.000 1.146 437 Y CA 1.199 59.448 58.100 0.248 0.000 1.182 437 Y CB -0.042 38.528 38.460 0.182 0.000 0.983 437 Y HN 0.341 nan 8.280 nan 0.000 0.524 438 M N -0.355 119.415 119.600 0.284 0.000 2.132 438 M HA -0.180 4.562 4.480 0.437 0.000 0.263 438 M C 1.520 177.950 176.300 0.216 0.000 1.065 438 M CA 1.412 56.835 55.300 0.205 0.000 1.122 438 M CB -1.054 31.597 32.600 0.085 0.000 1.365 438 M HN 0.188 nan 8.290 nan 0.000 0.411 439 D N -0.661 119.864 120.400 0.208 0.000 2.123 439 D HA -0.199 4.703 4.640 0.437 0.000 0.196 439 D C 1.893 178.415 176.300 0.369 0.000 0.992 439 D CA 1.171 55.329 54.000 0.263 0.000 0.833 439 D CB -0.448 40.474 40.800 0.203 0.000 0.954 439 D HN 0.390 nan 8.370 nan 0.000 0.455 440 Y N 1.372 121.740 120.300 0.112 0.000 2.200 440 Y HA -0.131 4.679 4.550 0.434 0.000 0.290 440 Y C 2.252 178.152 175.900 0.000 0.000 1.137 440 Y CA 1.539 59.469 58.100 -0.284 0.000 1.163 440 Y CB -0.405 37.820 38.460 -0.392 0.000 0.988 440 Y HN -0.049 nan 8.280 nan 0.000 0.518 441 A N 0.006 122.950 122.820 0.208 0.000 1.892 441 A HA -0.317 4.265 4.320 0.437 0.000 0.218 441 A C 2.147 179.889 177.584 0.262 0.000 1.188 441 A CA 2.143 54.321 52.037 0.235 0.000 0.631 441 A CB -0.988 18.211 19.000 0.331 0.000 0.822 441 A HN 0.548 nan 8.150 nan 0.000 0.447 442 Q N -0.287 119.664 119.800 0.252 0.000 2.124 442 Q HA -0.032 4.570 4.340 0.437 0.000 0.202 442 Q C 2.045 178.177 176.000 0.220 0.000 0.977 442 Q CA 2.115 58.088 55.803 0.283 0.000 0.850 442 Q CB -0.648 28.229 28.738 0.232 0.000 0.901 442 Q HN 0.577 nan 8.270 nan 0.000 0.429 443 A N 0.280 123.176 122.820 0.125 0.000 1.902 443 A HA -0.193 4.389 4.320 0.437 0.000 0.217 443 A C 2.020 179.593 177.584 -0.019 0.000 1.181 443 A CA 1.546 53.642 52.037 0.098 0.000 0.623 443 A CB -0.428 18.676 19.000 0.174 0.000 0.818 443 A HN 0.223 nan 8.150 nan 0.000 0.443 444 R N -1.153 119.211 120.500 -0.226 0.000 2.075 444 R HA -0.015 4.587 4.340 0.437 0.000 0.232 444 R C 1.784 177.897 176.300 -0.311 0.000 1.126 444 R CA 1.189 57.111 56.100 -0.297 0.000 0.963 444 R CB -1.247 28.789 30.300 -0.441 0.000 0.858 444 R HN 0.598 nan 8.270 nan 0.000 0.435 445 F N 1.621 121.531 119.950 -0.067 0.000 2.186 445 F HA -0.138 4.651 4.527 0.437 0.000 0.299 445 F C 2.026 177.849 175.800 0.038 0.000 1.090 445 F CA 1.260 59.219 58.000 -0.068 0.000 1.307 445 F CB -0.385 38.633 39.000 0.031 0.000 1.019 445 F HN -0.000 nan 8.300 nan 0.000 0.489 446 D N 0.219 120.764 120.400 0.241 0.000 2.116 446 D HA -0.207 4.695 4.640 0.437 0.000 0.193 446 D C 2.332 178.674 176.300 0.070 0.000 0.998 446 D CA 1.635 55.752 54.000 0.195 0.000 0.836 446 D CB -0.633 40.252 40.800 0.143 0.000 0.951 446 D HN 0.255 nan 8.370 nan 0.000 0.449 447 A N -0.294 122.452 122.820 -0.125 0.000 1.968 447 A HA -0.168 4.414 4.320 0.437 0.000 0.217 447 A C 2.143 179.430 177.584 -0.496 0.000 1.169 447 A CA 1.033 52.847 52.037 -0.373 0.000 0.638 447 A CB -0.892 17.730 19.000 -0.630 0.000 0.812 447 A HN 0.341 nan 8.150 nan 0.000 0.446 448 Y N -0.331 119.615 120.300 -0.591 0.000 2.097 448 Y HA -0.240 4.572 4.550 0.436 0.000 0.282 448 Y C 1.845 177.559 175.900 -0.310 0.000 1.152 448 Y CA 2.133 59.989 58.100 -0.407 0.000 1.136 448 Y CB -0.462 37.701 38.460 -0.495 0.000 0.975 448 Y HN 0.267 nan 8.280 nan 0.000 0.498 449 F N -0.677 119.258 119.950 -0.024 0.000 2.206 449 F HA -0.140 4.651 4.527 0.441 0.000 0.298 449 F C 2.807 178.527 175.800 -0.133 0.000 1.090 449 F CA 1.709 59.645 58.000 -0.108 0.000 1.323 449 F CB -1.122 37.865 39.000 -0.021 0.000 1.028 449 F HN 0.287 nan 8.300 nan 0.000 0.492 450 H N 0.356 119.419 119.070 -0.011 0.000 2.321 450 H HA -0.207 4.610 4.556 0.436 0.000 0.300 450 H C 2.191 177.433 175.328 -0.143 0.000 1.087 450 H CA 2.090 58.095 56.048 -0.073 0.000 1.319 450 H CB -0.151 29.557 29.762 -0.091 0.000 1.379 450 H HN 0.277 nan 8.280 nan 0.000 0.501 451 Q N 1.117 120.802 119.800 -0.193 0.000 2.124 451 Q HA -0.109 4.493 4.340 0.437 0.000 0.202 451 Q C 2.496 178.323 176.000 -0.289 0.000 0.977 451 Q CA 1.729 57.377 55.803 -0.259 0.000 0.850 451 Q CB -0.099 28.543 28.738 -0.161 0.000 0.901 451 Q HN 0.355 nan 8.270 nan 0.000 0.429 452 K N -0.362 119.841 120.400 -0.327 0.000 2.057 452 K HA -0.159 4.423 4.320 0.437 0.000 0.207 452 K C 2.248 178.734 176.600 -0.190 0.000 1.049 452 K CA 1.280 57.393 56.287 -0.290 0.000 0.931 452 K CB -0.091 32.202 32.500 -0.345 0.000 0.714 452 K HN 0.125 nan 8.250 nan 0.000 0.440 453 R N 0.807 121.195 120.500 -0.187 0.000 2.075 453 R HA -0.109 4.493 4.340 0.437 0.000 0.232 453 R C 2.105 178.284 176.300 -0.202 0.000 1.126 453 R CA 1.583 57.584 56.100 -0.164 0.000 0.963 453 R CB 0.047 30.255 30.300 -0.153 0.000 0.858 453 R HN 0.074 nan 8.270 nan 0.000 0.435 454 K N 0.211 120.427 120.400 -0.307 0.000 2.044 454 K HA -0.170 4.412 4.320 0.437 0.000 0.210 454 K C 2.046 178.549 176.600 -0.161 0.000 1.049 454 K CA 1.571 57.700 56.287 -0.262 0.000 0.927 454 K CB -0.144 32.164 32.500 -0.320 0.000 0.713 454 K HN 0.206 nan 8.250 nan 0.000 0.443 455 L N -0.837 120.293 121.223 -0.155 0.000 2.217 455 L HA -0.068 4.534 4.340 0.437 0.000 0.211 455 L C 2.225 179.044 176.870 -0.085 0.000 1.107 455 L CA 1.076 55.852 54.840 -0.107 0.000 0.783 455 L CB -0.153 41.839 42.059 -0.111 0.000 0.919 455 L HN 0.314 nan 8.230 nan 0.000 0.442 456 G N -1.317 107.428 108.800 -0.091 0.000 2.796 456 G HA2 0.058 4.280 3.960 0.437 0.000 0.210 456 G HA3 0.058 4.280 3.960 0.437 0.000 0.210 456 G C 0.624 175.491 174.900 -0.055 0.000 1.146 456 G CA -0.018 45.042 45.100 -0.067 0.000 0.779 456 G HN 0.043 nan 8.290 nan 0.000 0.535 457 V N 0.000 119.876 119.914 -0.063 0.000 2.409 457 V HA 0.000 4.382 4.120 0.437 0.000 0.244 457 V CA 0.000 62.269 62.300 -0.051 0.000 1.235 457 V CB 0.000 31.787 31.823 -0.061 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556