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 2a69_1_F DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.582 176.600 -0.030 0.000 0.988 74 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 74 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 75 I N 1.752 122.301 120.570 -0.035 0.000 2.359 75 I HA 0.145 4.315 4.170 -0.000 0.000 0.294 75 I C 1.475 177.560 176.117 -0.053 0.000 0.987 75 I CA 0.055 61.333 61.300 -0.037 0.000 1.225 75 I CB 1.919 39.901 38.000 -0.032 0.000 1.366 75 I HN 0.457 nan 8.210 nan 0.000 0.466 76 S N 3.116 118.785 115.700 -0.051 0.000 2.382 76 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 76 S C 1.741 176.284 174.600 -0.096 0.000 1.027 76 S CA 2.186 60.347 58.200 -0.066 0.000 0.991 76 S CB 0.020 63.192 63.200 -0.046 0.000 0.823 76 S HN 0.810 nan 8.310 nan 0.000 0.469 77 T N 1.897 116.388 114.554 -0.105 0.000 2.643 77 T HA -0.114 4.236 4.350 -0.000 0.000 0.264 77 T C 2.266 176.862 174.700 -0.174 0.000 1.045 77 T CA 1.839 63.841 62.100 -0.164 0.000 1.155 77 T CB -0.819 67.928 68.868 -0.202 0.000 0.863 77 T HN 0.743 nan 8.240 nan 0.000 0.420 78 S N 2.000 117.616 115.700 -0.141 0.000 2.372 78 S HA -0.291 4.179 4.470 -0.000 0.000 0.227 78 S C 1.898 176.398 174.600 -0.166 0.000 1.044 78 S CA 1.767 59.886 58.200 -0.135 0.000 1.050 78 S CB -0.924 62.218 63.200 -0.098 0.000 0.901 78 S HN 0.455 nan 8.310 nan 0.000 0.447 79 D N 2.575 122.880 120.400 -0.157 0.000 2.087 79 D HA -0.057 4.582 4.640 -0.000 0.000 0.192 79 D C -0.534 175.607 176.300 -0.264 0.000 0.993 79 D CA 1.848 55.739 54.000 -0.182 0.000 0.828 79 D CB -1.089 39.628 40.800 -0.139 0.000 0.968 79 D HN 0.344 nan 8.370 nan 0.000 0.448 80 P HA -0.090 nan 4.420 nan 0.000 0.216 80 P C 2.027 179.009 177.300 -0.529 0.000 1.153 80 P CA 0.854 63.648 63.100 -0.510 0.000 0.848 80 P CB -0.035 31.416 31.700 -0.415 0.000 0.787 81 V N 1.239 120.995 119.914 -0.262 0.000 2.231 81 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 81 V C 2.907 178.898 176.094 -0.172 0.000 1.058 81 V CA 2.298 64.526 62.300 -0.120 0.000 1.022 81 V CB -1.372 30.380 31.823 -0.118 0.000 0.640 81 V HN 0.074 nan 8.190 nan 0.000 0.445 82 R N -0.627 119.705 120.500 -0.279 0.000 2.096 82 R HA -0.225 4.115 4.340 -0.000 0.000 0.240 82 R C 2.531 178.526 176.300 -0.509 0.000 1.139 82 R CA 1.997 57.803 56.100 -0.490 0.000 0.952 82 R CB -0.351 29.648 30.300 -0.503 0.000 0.854 82 R HN 0.577 nan 8.270 nan 0.000 0.436 83 Q N -0.429 119.130 119.800 -0.401 0.000 2.029 83 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 83 Q C 1.989 177.877 176.000 -0.187 0.000 0.999 83 Q CA 2.468 58.072 55.803 -0.331 0.000 0.857 83 Q CB -0.282 28.172 28.738 -0.474 0.000 0.926 83 Q HN 0.557 nan 8.270 nan 0.000 0.415 84 Y N -0.463 119.810 120.300 -0.045 0.000 2.365 84 Y HA 0.022 4.572 4.550 -0.000 0.000 0.293 84 Y C 2.177 178.089 175.900 0.020 0.000 1.119 84 Y CA 0.143 58.241 58.100 -0.004 0.000 1.203 84 Y CB -0.448 38.011 38.460 -0.003 0.000 1.026 84 Y HN 0.004 nan 8.280 nan 0.000 0.549 85 L N -0.368 120.965 121.223 0.183 0.000 2.191 85 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 85 L C 2.127 179.122 176.870 0.208 0.000 1.103 85 L CA 1.292 56.224 54.840 0.152 0.000 0.769 85 L CB -0.591 41.525 42.059 0.094 0.000 0.908 85 L HN 0.344 nan 8.230 nan 0.000 0.438 86 H N 0.100 119.195 119.070 0.042 0.000 2.363 86 H HA -0.103 4.453 4.556 -0.000 0.000 0.301 86 H C 2.166 177.515 175.328 0.034 0.000 1.074 86 H CA 1.175 57.238 56.048 0.024 0.000 1.354 86 H CB 0.059 29.821 29.762 0.000 0.000 1.397 86 H HN 0.312 nan 8.280 nan 0.000 0.516 87 E N -0.180 120.130 120.200 0.184 0.000 2.107 87 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 87 E C 2.112 178.774 176.600 0.104 0.000 0.982 87 E CA 0.810 57.282 56.400 0.120 0.000 0.809 87 E CB 0.019 29.787 29.700 0.114 0.000 0.756 87 E HN 0.402 nan 8.360 nan 0.000 0.459 88 I N 0.274 120.915 120.570 0.118 0.000 2.353 88 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 88 I C 2.435 178.598 176.117 0.077 0.000 1.119 88 I CA 1.027 62.382 61.300 0.091 0.000 1.417 88 I CB -0.425 37.630 38.000 0.091 0.000 1.078 88 I HN 0.135 nan 8.210 nan 0.000 0.421 89 G N -0.020 108.833 108.800 0.089 0.000 2.450 89 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 89 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 89 G C 1.649 176.570 174.900 0.034 0.000 1.130 89 G CA 0.481 45.618 45.100 0.062 0.000 0.760 89 G HN 0.383 nan 8.290 nan 0.000 0.557 90 Q N -0.818 119.005 119.800 0.037 0.000 2.396 90 Q HA 0.140 4.480 4.340 -0.000 0.000 0.209 90 Q C 0.200 176.222 176.000 0.037 0.000 0.906 90 Q CA 0.450 56.267 55.803 0.024 0.000 0.927 90 Q CB 1.151 29.900 28.738 0.018 0.000 1.069 90 Q HN 0.403 nan 8.270 nan 0.000 0.523 91 V N 1.137 121.081 119.914 0.051 0.000 2.570 91 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 91 V C -2.646 173.481 176.094 0.053 0.000 1.005 91 V CA -1.479 60.854 62.300 0.055 0.000 1.111 91 V CB 0.453 32.327 31.823 0.085 0.000 1.259 91 V HN -0.007 nan 8.190 nan 0.000 0.571 92 P HA 0.376 nan 4.420 nan 0.000 0.274 92 P C -0.263 177.057 177.300 0.033 0.000 1.246 92 P CA -0.255 62.870 63.100 0.042 0.000 0.795 92 P CB 1.090 32.814 31.700 0.040 0.000 1.006 93 L N 1.518 122.759 121.223 0.030 0.000 2.312 93 L HA 0.314 4.654 4.340 -0.000 0.000 0.281 93 L C 0.795 177.678 176.870 0.021 0.000 1.070 93 L CA -0.951 53.900 54.840 0.019 0.000 0.805 93 L CB 0.627 42.692 42.059 0.011 0.000 1.174 93 L HN 0.321 nan 8.230 nan 0.000 0.434 94 L N 2.404 123.635 121.223 0.014 0.000 2.483 94 L HA -0.034 4.306 4.340 -0.000 0.000 0.276 94 L C 1.503 178.389 176.870 0.027 0.000 1.213 94 L CA 0.343 55.194 54.840 0.019 0.000 0.843 94 L CB 1.107 43.173 42.059 0.011 0.000 1.107 94 L HN 0.733 nan 8.230 nan 0.000 0.487 95 T N 4.273 118.847 114.554 0.033 0.000 2.565 95 T HA -0.263 4.087 4.350 -0.000 0.000 0.265 95 T C 1.421 176.152 174.700 0.050 0.000 1.082 95 T CA 2.474 64.600 62.100 0.044 0.000 1.173 95 T CB -0.254 68.639 68.868 0.041 0.000 0.864 95 T HN 0.542 nan 8.240 nan 0.000 0.425 96 L N -0.096 121.154 121.223 0.044 0.000 2.276 96 L HA 0.137 4.477 4.340 -0.000 0.000 0.194 96 L C 2.770 179.666 176.870 0.044 0.000 1.099 96 L CA 0.124 54.995 54.840 0.053 0.000 0.800 96 L CB -0.707 41.382 42.059 0.049 0.000 0.994 96 L HN 0.004 nan 8.230 nan 0.000 0.475 97 E N 1.544 121.761 120.200 0.027 0.000 2.037 97 E HA -0.301 4.049 4.350 -0.000 0.000 0.214 97 E C 1.876 178.476 176.600 -0.000 0.000 1.041 97 E CA 1.883 58.290 56.400 0.012 0.000 0.872 97 E CB -0.762 28.940 29.700 0.003 0.000 0.785 97 E HN 0.476 nan 8.360 nan 0.000 0.476 98 E N 0.778 120.973 120.200 -0.008 0.000 2.097 98 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 98 E C 2.205 178.791 176.600 -0.025 0.000 1.000 98 E CA 1.326 57.709 56.400 -0.027 0.000 0.804 98 E CB -0.119 29.565 29.700 -0.026 0.000 0.740 98 E HN 0.373 nan 8.360 nan 0.000 0.454 99 E N 0.086 120.287 120.200 0.002 0.000 2.106 99 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 99 E C 2.196 178.818 176.600 0.037 0.000 0.984 99 E CA 0.773 57.179 56.400 0.010 0.000 0.806 99 E CB 0.116 29.843 29.700 0.046 0.000 0.750 99 E HN 0.071 nan 8.360 nan 0.000 0.458 100 V N 1.138 121.081 119.914 0.050 0.000 2.261 100 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 100 V C 2.203 178.276 176.094 -0.036 0.000 1.047 100 V CA 2.021 64.354 62.300 0.056 0.000 1.015 100 V CB -0.374 31.488 31.823 0.064 0.000 0.642 100 V HN 0.213 nan 8.190 nan 0.000 0.446 101 E N 0.081 120.254 120.200 -0.046 0.000 2.013 101 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 101 E C 2.119 178.653 176.600 -0.109 0.000 1.018 101 E CA 2.057 58.408 56.400 -0.082 0.000 0.834 101 E CB -0.376 29.281 29.700 -0.072 0.000 0.770 101 E HN 0.497 nan 8.360 nan 0.000 0.459 102 L N 0.038 121.206 121.223 -0.091 0.000 2.013 102 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 102 L C 2.570 179.382 176.870 -0.097 0.000 1.073 102 L CA 1.252 56.038 54.840 -0.089 0.000 0.753 102 L CB -0.757 41.255 42.059 -0.078 0.000 0.890 102 L HN 0.254 nan 8.230 nan 0.000 0.432 103 A N 0.027 122.800 122.820 -0.078 0.000 1.873 103 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 103 A C 2.446 179.857 177.584 -0.289 0.000 1.193 103 A CA 2.169 54.172 52.037 -0.057 0.000 0.629 103 A CB -0.739 18.328 19.000 0.111 0.000 0.826 103 A HN 0.334 nan 8.150 nan 0.000 0.447 104 R N -0.371 119.841 120.500 -0.480 0.000 2.103 104 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 104 R C 2.244 178.333 176.300 -0.351 0.000 1.142 104 R CA 2.030 57.714 56.100 -0.693 0.000 0.960 104 R CB -0.238 29.773 30.300 -0.482 0.000 0.858 104 R HN 0.584 nan 8.270 nan 0.000 0.439 105 K N -0.428 119.845 120.400 -0.211 0.000 2.097 105 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 105 K C 2.015 178.561 176.600 -0.090 0.000 1.050 105 K CA 1.343 57.554 56.287 -0.127 0.000 0.938 105 K CB 0.019 32.465 32.500 -0.091 0.000 0.718 105 K HN 0.044 nan 8.250 nan 0.000 0.442 106 V N 1.874 121.740 119.914 -0.081 0.000 2.295 106 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 106 V C 2.277 178.359 176.094 -0.019 0.000 1.049 106 V CA 1.693 63.975 62.300 -0.031 0.000 1.024 106 V CB -0.365 31.457 31.823 -0.003 0.000 0.648 106 V HN 0.297 nan 8.190 nan 0.000 0.447 107 E N -0.051 120.123 120.200 -0.043 0.000 2.051 107 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 107 E C 2.294 178.895 176.600 0.002 0.000 0.991 107 E CA 1.420 57.825 56.400 0.007 0.000 0.799 107 E CB -0.194 29.542 29.700 0.059 0.000 0.748 107 E HN 0.578 nan 8.360 nan 0.000 0.449 108 E N 0.322 120.495 120.200 -0.045 0.000 2.160 108 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 108 E C 1.939 178.519 176.600 -0.033 0.000 0.991 108 E CA 1.413 57.782 56.400 -0.051 0.000 0.810 108 E CB -0.713 28.930 29.700 -0.095 0.000 0.742 108 E HN 0.291 nan 8.360 nan 0.000 0.466 109 G N 0.707 109.495 108.800 -0.020 0.000 2.433 109 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.216 109 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.216 109 G C 1.649 176.570 174.900 0.035 0.000 1.186 109 G CA 1.091 46.195 45.100 0.007 0.000 0.779 109 G HN 0.364 nan 8.290 nan 0.000 0.543 110 M N 0.017 119.638 119.600 0.035 0.000 2.115 110 M HA -0.115 4.365 4.480 -0.000 0.000 0.258 110 M C 2.475 178.816 176.300 0.068 0.000 1.071 110 M CA 2.010 57.339 55.300 0.048 0.000 1.100 110 M CB -0.330 32.298 32.600 0.047 0.000 1.292 110 M HN 0.214 nan 8.290 nan 0.000 0.415 111 E N -0.084 120.159 120.200 0.072 0.000 2.171 111 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 111 E C 1.813 178.531 176.600 0.197 0.000 0.997 111 E CA 1.408 57.874 56.400 0.110 0.000 0.810 111 E CB -0.075 29.679 29.700 0.091 0.000 0.738 111 E HN 0.662 nan 8.360 nan 0.000 0.467 112 A N 1.169 124.088 122.820 0.165 0.000 1.840 112 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 112 A C 2.204 179.942 177.584 0.255 0.000 1.198 112 A CA 1.015 53.239 52.037 0.313 0.000 0.608 112 A CB -0.679 18.391 19.000 0.117 0.000 0.839 112 A HN 0.182 nan 8.150 nan 0.000 0.443 113 I N -0.217 120.432 120.570 0.133 0.000 2.248 113 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 113 I C 2.451 178.606 176.117 0.064 0.000 1.107 113 I CA 1.802 63.152 61.300 0.084 0.000 1.373 113 I CB -0.396 37.637 38.000 0.055 0.000 1.055 113 I HN 0.334 nan 8.210 nan 0.000 0.418 114 K N 0.664 121.106 120.400 0.069 0.000 2.057 114 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 114 K C 2.099 178.709 176.600 0.015 0.000 1.050 114 K CA 0.983 57.294 56.287 0.040 0.000 0.935 114 K CB -0.089 32.438 32.500 0.046 0.000 0.715 114 K HN 0.141 nan 8.250 nan 0.000 0.439 115 K N 1.067 121.487 120.400 0.033 0.000 2.283 115 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 115 K C 2.064 178.572 176.600 -0.154 0.000 1.048 115 K CA 0.934 57.164 56.287 -0.094 0.000 0.948 115 K CB -0.182 32.187 32.500 -0.219 0.000 0.742 115 K HN 0.193 nan 8.250 nan 0.000 0.458 116 L N 0.397 121.588 121.223 -0.052 0.000 2.072 116 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 116 L C 2.337 179.170 176.870 -0.060 0.000 1.079 116 L CA 0.867 55.676 54.840 -0.052 0.000 0.752 116 L CB -0.425 41.646 42.059 0.020 0.000 0.906 116 L HN 0.019 nan 8.230 nan 0.000 0.436 117 S N -0.250 115.429 115.700 -0.035 0.000 2.370 117 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 117 S C 1.831 176.398 174.600 -0.054 0.000 1.033 117 S CA 1.385 59.566 58.200 -0.033 0.000 1.011 117 S CB -0.230 62.961 63.200 -0.015 0.000 0.852 117 S HN 0.431 nan 8.310 nan 0.000 0.457 118 E N 0.509 120.668 120.200 -0.070 0.000 2.085 118 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 118 E C 1.747 178.276 176.600 -0.117 0.000 0.994 118 E CA 1.219 57.568 56.400 -0.086 0.000 0.801 118 E CB -0.233 29.410 29.700 -0.096 0.000 0.743 118 E HN 0.543 nan 8.360 nan 0.000 0.453 119 I N 0.125 120.595 120.570 -0.166 0.000 3.603 119 I HA -0.058 4.112 4.170 -0.000 0.000 0.297 119 I C 1.538 177.563 176.117 -0.152 0.000 1.269 119 I CA 0.626 61.797 61.300 -0.216 0.000 1.361 119 I CB 0.316 38.080 38.000 -0.393 0.000 1.063 119 I HN -0.016 nan 8.210 nan 0.000 0.448 120 T N -0.375 114.116 114.554 -0.105 0.000 2.990 120 T HA 0.233 4.583 4.350 -0.000 0.000 0.250 120 T C 1.633 176.303 174.700 -0.050 0.000 1.041 120 T CA 0.596 62.654 62.100 -0.069 0.000 1.010 120 T CB 0.662 69.501 68.868 -0.049 0.000 1.003 120 T HN 0.463 nan 8.240 nan 0.000 0.499 121 G N 1.433 110.203 108.800 -0.051 0.000 2.168 121 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.263 121 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.263 121 G C -0.141 174.743 174.900 -0.027 0.000 0.977 121 G CA -0.114 44.963 45.100 -0.037 0.000 0.659 121 G HN 0.420 nan 8.290 nan 0.000 0.533 122 L N 1.152 122.359 121.223 -0.026 0.000 2.334 122 L HA 0.504 4.844 4.340 -0.000 0.000 0.277 122 L C 0.350 177.212 176.870 -0.013 0.000 1.075 122 L CA -0.632 54.197 54.840 -0.017 0.000 0.804 122 L CB 1.034 43.084 42.059 -0.015 0.000 1.174 122 L HN 0.166 nan 8.230 nan 0.000 0.438 123 D N 4.359 124.754 120.400 -0.009 0.000 2.455 123 D HA 0.041 4.681 4.640 -0.000 0.000 0.241 123 D C -1.583 174.716 176.300 -0.001 0.000 1.138 123 D CA -0.470 53.527 54.000 -0.005 0.000 0.877 123 D CB 0.457 41.256 40.800 -0.003 0.000 1.187 123 D HN 0.377 nan 8.370 nan 0.000 0.451 124 P HA -0.159 nan 4.420 nan 0.000 0.221 124 P C 0.455 177.761 177.300 0.009 0.000 1.145 124 P CA 0.911 64.016 63.100 0.008 0.000 0.795 124 P CB 0.170 31.877 31.700 0.012 0.000 0.775 125 D N -0.844 119.560 120.400 0.007 0.000 2.117 125 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 125 D C 1.703 178.006 176.300 0.005 0.000 0.982 125 D CA 1.020 55.023 54.000 0.006 0.000 0.828 125 D CB -0.748 40.054 40.800 0.004 0.000 0.967 125 D HN 0.116 nan 8.370 nan 0.000 0.464 126 L N 1.214 122.439 121.223 0.003 0.000 2.027 126 L HA -0.046 4.294 4.340 -0.000 0.000 0.206 126 L C 2.630 179.503 176.870 0.005 0.000 1.074 126 L CA 0.865 55.707 54.840 0.002 0.000 0.745 126 L CB -0.920 41.138 42.059 -0.001 0.000 0.898 126 L HN 0.049 nan 8.230 nan 0.000 0.433 127 I N -0.804 119.770 120.570 0.006 0.000 2.361 127 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 127 I C 2.673 178.799 176.117 0.015 0.000 1.133 127 I CA 1.077 62.383 61.300 0.010 0.000 1.413 127 I CB -0.518 37.490 38.000 0.013 0.000 1.073 127 I HN 0.344 nan 8.210 nan 0.000 0.424 128 R N 0.817 121.325 120.500 0.014 0.000 2.090 128 R HA -0.112 4.228 4.340 -0.000 0.000 0.228 128 R C 2.143 178.451 176.300 0.013 0.000 1.110 128 R CA 0.958 57.068 56.100 0.016 0.000 0.973 128 R CB 0.161 30.470 30.300 0.015 0.000 0.869 128 R HN 0.235 nan 8.270 nan 0.000 0.440 129 E N -0.087 120.119 120.200 0.010 0.000 2.216 129 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 129 E C 1.936 178.541 176.600 0.010 0.000 0.988 129 E CA 0.732 57.137 56.400 0.009 0.000 0.834 129 E CB 0.232 29.936 29.700 0.006 0.000 0.772 129 E HN 0.168 nan 8.360 nan 0.000 0.479 130 V N 0.574 120.494 119.914 0.009 0.000 2.453 130 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 130 V C 2.463 178.564 176.094 0.012 0.000 1.048 130 V CA 0.932 63.238 62.300 0.009 0.000 1.049 130 V CB -0.349 31.478 31.823 0.007 0.000 0.672 130 V HN 0.047 nan 8.190 nan 0.000 0.457 131 V N -0.201 119.721 119.914 0.014 0.000 2.515 131 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 131 V C 2.650 178.754 176.094 0.017 0.000 1.058 131 V CA 1.711 64.022 62.300 0.017 0.000 1.064 131 V CB -0.662 31.174 31.823 0.022 0.000 0.675 131 V HN 0.461 nan 8.190 nan 0.000 0.461 132 R N -0.035 120.474 120.500 0.015 0.000 2.062 132 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 132 R C 2.488 178.796 176.300 0.013 0.000 1.136 132 R CA 1.495 57.603 56.100 0.013 0.000 0.948 132 R CB -0.672 29.634 30.300 0.011 0.000 0.845 132 R HN 0.516 nan 8.270 nan 0.000 0.430 133 A N 1.763 124.591 122.820 0.013 0.000 1.873 133 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 133 A C 1.959 179.551 177.584 0.014 0.000 1.193 133 A CA 1.575 53.620 52.037 0.014 0.000 0.629 133 A CB -0.315 18.694 19.000 0.014 0.000 0.826 133 A HN 0.090 nan 8.150 nan 0.000 0.447 134 K N -0.818 119.591 120.400 0.015 0.000 2.211 134 K HA 0.042 4.362 4.320 -0.000 0.000 0.203 134 K C 1.652 178.263 176.600 0.018 0.000 1.050 134 K CA 0.684 56.981 56.287 0.016 0.000 0.945 134 K CB -0.284 32.226 32.500 0.017 0.000 0.732 134 K HN 0.540 nan 8.250 nan 0.000 0.451 135 I N 0.799 121.380 120.570 0.018 0.000 3.172 135 I HA -0.073 4.097 4.170 -0.000 0.000 0.278 135 I C 1.416 177.539 176.117 0.010 0.000 1.174 135 I CA 0.592 61.903 61.300 0.018 0.000 1.445 135 I CB 0.049 38.062 38.000 0.023 0.000 1.175 135 I HN -0.063 nan 8.210 nan 0.000 0.447 136 L N -0.546 120.682 121.223 0.008 0.000 2.298 136 L HA 0.557 4.897 4.340 -0.000 0.000 0.209 136 L C 0.807 177.679 176.870 0.004 0.000 1.084 136 L CA 0.611 55.453 54.840 0.002 0.000 0.816 136 L CB -1.127 40.933 42.059 0.002 0.000 0.967 136 L HN 0.075 nan 8.230 nan 0.000 0.460 137 G N -1.207 107.598 108.800 0.009 0.000 2.616 137 G HA2 0.490 4.450 3.960 -0.000 0.000 0.294 137 G HA3 0.490 4.450 3.960 -0.000 0.000 0.294 137 G C -1.045 173.863 174.900 0.014 0.000 1.489 137 G CA -0.067 45.039 45.100 0.010 0.000 0.836 137 G HN 0.083 nan 8.290 nan 0.000 0.527 138 S N -0.325 115.383 115.700 0.013 0.000 2.618 138 S HA 0.434 4.904 4.470 -0.000 0.000 0.254 138 S C 2.278 176.891 174.600 0.023 0.000 1.284 138 S CA 0.322 58.531 58.200 0.015 0.000 0.975 138 S CB 0.560 63.766 63.200 0.010 0.000 1.022 138 S HN 1.544 nan 8.310 nan 0.000 0.571 139 A N 0.909 123.743 122.820 0.025 0.000 2.024 139 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 139 A C 2.085 179.702 177.584 0.056 0.000 1.164 139 A CA 1.849 53.910 52.037 0.041 0.000 0.643 139 A CB -0.800 18.221 19.000 0.034 0.000 0.806 139 A HN 0.794 nan 8.150 nan 0.000 0.451 140 R N -0.856 119.662 120.500 0.029 0.000 2.083 140 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 140 R C 1.826 178.156 176.300 0.050 0.000 1.137 140 R CA 1.541 57.655 56.100 0.025 0.000 0.951 140 R CB -1.220 29.083 30.300 0.005 0.000 0.851 140 R HN 0.266 nan 8.270 nan 0.000 0.434 141 V N 1.303 121.240 119.914 0.039 0.000 2.809 141 V HA -0.068 4.052 4.120 -0.000 0.000 0.256 141 V C 2.147 178.267 176.094 0.044 0.000 1.080 141 V CA 1.330 63.652 62.300 0.036 0.000 1.102 141 V CB -0.345 31.492 31.823 0.023 0.000 0.705 141 V HN 0.311 nan 8.190 nan 0.000 0.475 142 R N -1.398 119.135 120.500 0.055 0.000 2.112 142 R HA -0.019 4.321 4.340 -0.000 0.000 0.216 142 R C 2.274 178.609 176.300 0.057 0.000 1.080 142 R CA 1.031 57.158 56.100 0.045 0.000 0.996 142 R CB -0.505 29.818 30.300 0.039 0.000 0.902 142 R HN 0.604 nan 8.270 nan 0.000 0.449 143 H N 1.263 120.334 119.070 0.002 0.000 2.307 143 H HA 0.027 4.583 4.556 -0.000 0.000 0.303 143 H C 1.992 177.321 175.328 0.001 0.000 1.073 143 H CA 1.489 57.538 56.048 0.002 0.000 1.338 143 H CB 0.095 29.857 29.762 0.001 0.000 1.389 143 H HN 0.063 nan 8.280 nan 0.000 0.503 144 I N 0.536 121.241 120.570 0.225 0.000 2.162 144 I HA -0.146 4.024 4.170 -0.000 0.000 0.238 144 I C -0.281 175.871 176.117 0.058 0.000 1.076 144 I CA 0.625 62.014 61.300 0.149 0.000 1.353 144 I CB -1.229 36.831 38.000 0.099 0.000 1.063 144 I HN 0.259 nan 8.210 nan 0.000 0.408 145 P HA -0.121 nan 4.420 nan 0.000 0.210 145 P C 0.532 177.832 177.300 0.001 0.000 1.185 145 P CA 1.125 64.235 63.100 0.018 0.000 0.924 145 P CB -0.222 31.489 31.700 0.018 0.000 0.786 146 G N -0.820 107.974 108.800 -0.010 0.000 2.319 146 G HA2 0.342 4.302 3.960 -0.000 0.000 0.308 146 G HA3 0.342 4.302 3.960 -0.000 0.000 0.308 146 G C 0.651 175.511 174.900 -0.066 0.000 1.117 146 G CA -0.488 44.595 45.100 -0.028 0.000 0.903 146 G HN 0.035 nan 8.290 nan 0.000 0.436 147 L N 1.110 122.287 121.223 -0.077 0.000 1.967 147 L HA -0.020 4.320 4.340 -0.000 0.000 0.240 147 L C 1.403 178.135 176.870 -0.230 0.000 1.091 147 L CA 1.411 56.169 54.840 -0.137 0.000 0.836 147 L CB -0.145 41.860 42.059 -0.090 0.000 0.912 147 L HN 0.455 nan 8.230 nan 0.000 0.433 148 K N -0.688 119.614 120.400 -0.165 0.000 2.762 148 K HA 0.107 4.427 4.320 -0.000 0.000 0.272 148 K C -0.367 176.182 176.600 -0.085 0.000 1.093 148 K CA -0.067 56.120 56.287 -0.167 0.000 1.048 148 K CB 1.307 33.679 32.500 -0.214 0.000 1.304 148 K HN 0.091 nan 8.250 nan 0.000 0.511 149 E N 0.970 121.133 120.200 -0.061 0.000 2.505 149 E HA 0.033 4.383 4.350 -0.000 0.000 0.212 149 E C -0.443 176.143 176.600 -0.024 0.000 0.825 149 E CA 0.568 56.947 56.400 -0.036 0.000 1.333 149 E CB 1.129 30.812 29.700 -0.028 0.000 1.319 149 E HN 0.504 nan 8.360 nan 0.000 0.658 150 T N 1.750 116.289 114.554 -0.024 0.000 2.738 150 T HA 0.405 4.755 4.350 -0.000 0.000 0.298 150 T C 0.316 175.014 174.700 -0.004 0.000 0.962 150 T CA -0.445 61.649 62.100 -0.010 0.000 0.972 150 T CB -0.274 68.590 68.868 -0.006 0.000 0.928 150 T HN -0.011 nan 8.240 nan 0.000 0.474 151 L N 5.903 127.128 121.223 0.004 0.000 2.667 151 L HA 0.012 4.352 4.340 -0.000 0.000 0.278 151 L C 1.689 178.576 176.870 0.028 0.000 1.217 151 L CA -0.346 54.503 54.840 0.016 0.000 0.935 151 L CB 0.274 42.342 42.059 0.015 0.000 1.193 151 L HN 0.735 nan 8.230 nan 0.000 0.493 152 D N 3.911 124.343 120.400 0.053 0.000 2.157 152 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 152 D C -0.758 175.566 176.300 0.042 0.000 1.004 152 D CA 1.993 56.034 54.000 0.068 0.000 0.854 152 D CB -0.784 40.082 40.800 0.111 0.000 0.936 152 D HN 0.530 nan 8.370 nan 0.000 0.446 153 P HA 0.066 nan 4.420 nan 0.000 0.200 153 P C 1.506 178.817 177.300 0.017 0.000 1.109 153 P CA 0.648 63.761 63.100 0.022 0.000 0.908 153 P CB 0.241 31.953 31.700 0.019 0.000 0.746 154 K N -0.149 120.260 120.400 0.015 0.000 2.052 154 K HA -0.159 4.161 4.320 -0.000 0.000 0.215 154 K C 2.142 178.748 176.600 0.009 0.000 1.053 154 K CA 2.706 59.000 56.287 0.011 0.000 0.934 154 K CB -1.242 31.264 32.500 0.011 0.000 0.717 154 K HN 0.033 nan 8.250 nan 0.000 0.450 155 T N 0.333 114.893 114.554 0.010 0.000 2.529 155 T HA -0.187 4.163 4.350 -0.000 0.000 0.261 155 T C 1.805 176.509 174.700 0.006 0.000 1.110 155 T CA 2.544 64.648 62.100 0.007 0.000 1.192 155 T CB -0.594 68.277 68.868 0.006 0.000 0.864 155 T HN 0.214 nan 8.240 nan 0.000 0.407 156 V N 1.105 121.024 119.914 0.008 0.000 2.317 156 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 156 V C 2.398 178.496 176.094 0.007 0.000 1.065 156 V CA 1.876 64.180 62.300 0.008 0.000 1.049 156 V CB -0.904 30.926 31.823 0.011 0.000 0.651 156 V HN 0.322 nan 8.190 nan 0.000 0.450 157 E N 0.617 120.821 120.200 0.008 0.000 2.058 157 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 157 E C 2.258 178.861 176.600 0.004 0.000 0.997 157 E CA 1.996 58.400 56.400 0.006 0.000 0.801 157 E CB -0.344 29.361 29.700 0.007 0.000 0.746 157 E HN 0.833 nan 8.360 nan 0.000 0.450 158 E N 0.383 120.585 120.200 0.003 0.000 2.097 158 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 158 E C 2.220 178.820 176.600 0.000 0.000 1.000 158 E CA 1.228 57.629 56.400 0.002 0.000 0.804 158 E CB -0.248 29.453 29.700 0.001 0.000 0.740 158 E HN 0.296 nan 8.360 nan 0.000 0.454 159 I N 0.946 121.516 120.570 0.000 0.000 2.286 159 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 159 I C 1.535 177.651 176.117 -0.002 0.000 1.115 159 I CA 1.340 62.639 61.300 -0.001 0.000 1.392 159 I CB -0.260 37.740 38.000 -0.000 0.000 1.065 159 I HN 0.019 nan 8.210 nan 0.000 0.418 160 D N 0.245 120.644 120.400 -0.002 0.000 2.219 160 D HA -0.170 4.470 4.640 -0.000 0.000 0.205 160 D C 2.235 178.530 176.300 -0.007 0.000 0.970 160 D CA 0.755 54.752 54.000 -0.005 0.000 0.851 160 D CB -0.004 40.795 40.800 -0.002 0.000 0.943 160 D HN 0.346 nan 8.370 nan 0.000 0.488 161 Q N 0.316 120.114 119.800 -0.003 0.000 2.046 161 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 161 Q C 1.791 177.790 176.000 -0.001 0.000 0.975 161 Q CA 1.051 56.853 55.803 -0.002 0.000 0.836 161 Q CB 0.145 28.884 28.738 0.001 0.000 0.896 161 Q HN 0.226 nan 8.270 nan 0.000 0.428 162 K N 0.239 120.639 120.400 -0.001 0.000 2.209 162 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 162 K C 1.991 178.594 176.600 0.006 0.000 1.048 162 K CA 0.792 57.080 56.287 0.002 0.000 0.940 162 K CB -0.049 32.449 32.500 -0.004 0.000 0.729 162 K HN 0.189 nan 8.250 nan 0.000 0.451 163 L N 1.132 122.354 121.223 -0.003 0.000 2.093 163 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 163 L C 2.557 179.416 176.870 -0.020 0.000 1.085 163 L CA 1.195 56.031 54.840 -0.007 0.000 0.755 163 L CB -0.217 41.830 42.059 -0.020 0.000 0.904 163 L HN 0.127 nan 8.230 nan 0.000 0.435 164 K N -0.352 120.034 120.400 -0.023 0.000 2.031 164 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 164 K C 2.249 178.846 176.600 -0.005 0.000 1.049 164 K CA 1.496 57.767 56.287 -0.028 0.000 0.939 164 K CB -0.024 32.467 32.500 -0.016 0.000 0.717 164 K HN 0.186 nan 8.250 nan 0.000 0.438 165 S N 1.522 117.227 115.700 0.010 0.000 2.420 165 S HA -0.105 4.365 4.470 -0.000 0.000 0.237 165 S C 0.861 175.489 174.600 0.047 0.000 1.023 165 S CA 0.576 58.789 58.200 0.023 0.000 0.991 165 S CB -0.290 62.924 63.200 0.023 0.000 0.792 165 S HN 0.238 nan 8.310 nan 0.000 0.488 166 L N 3.061 124.331 121.223 0.077 0.000 2.700 166 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 166 L C -2.123 174.748 176.870 0.001 0.000 1.176 166 L CA -1.261 53.689 54.840 0.182 0.000 0.961 166 L CB -0.417 41.767 42.059 0.208 0.000 1.249 166 L HN 0.021 nan 8.230 nan 0.000 0.487 167 P HA -0.042 nan 4.420 nan 0.000 0.276 167 P C 0.713 177.894 177.300 -0.199 0.000 1.264 167 P CA -0.266 62.735 63.100 -0.166 0.000 0.815 167 P CB 0.475 32.064 31.700 -0.185 0.000 1.121 168 K N 0.286 120.618 120.400 -0.114 0.000 2.117 168 K HA -0.291 4.029 4.320 -0.000 0.000 0.215 168 K C 1.711 178.275 176.600 -0.059 0.000 1.053 168 K CA 2.269 58.524 56.287 -0.053 0.000 0.935 168 K CB -0.539 31.939 32.500 -0.036 0.000 0.719 168 K HN 0.492 nan 8.250 nan 0.000 0.460 169 E N -0.209 119.887 120.200 -0.173 0.000 2.017 169 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 169 E C 1.994 178.606 176.600 0.020 0.000 0.997 169 E CA 1.575 57.911 56.400 -0.107 0.000 0.804 169 E CB -0.214 29.369 29.700 -0.195 0.000 0.757 169 E HN 0.522 nan 8.360 nan 0.000 0.448 170 H N -0.126 118.980 119.070 0.059 0.000 2.525 170 H HA 0.170 4.726 4.556 -0.000 0.000 0.275 170 H C 1.747 177.149 175.328 0.123 0.000 0.984 170 H CA 0.953 57.016 56.048 0.025 0.000 1.264 170 H CB -0.044 29.660 29.762 -0.097 0.000 1.432 170 H HN -0.018 nan 8.280 nan 0.000 0.549 171 K N 2.397 122.859 120.400 0.104 0.000 2.097 171 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 171 K C 2.349 179.021 176.600 0.120 0.000 1.049 171 K CA 0.984 57.302 56.287 0.053 0.000 0.933 171 K CB -0.088 32.419 32.500 0.012 0.000 0.717 171 K HN 0.139 nan 8.250 nan 0.000 0.442 172 R N -0.767 119.865 120.500 0.220 0.000 2.103 172 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 172 R C 1.729 178.131 176.300 0.170 0.000 1.142 172 R CA 1.984 58.215 56.100 0.219 0.000 0.960 172 R CB -0.485 29.918 30.300 0.172 0.000 0.858 172 R HN 0.302 nan 8.270 nan 0.000 0.439 173 Y N 0.836 121.177 120.300 0.069 0.000 2.242 173 Y HA -0.198 4.352 4.550 -0.000 0.000 0.291 173 Y C 2.302 178.223 175.900 0.035 0.000 1.137 173 Y CA 1.223 59.355 58.100 0.054 0.000 1.181 173 Y CB -0.474 38.019 38.460 0.056 0.000 0.989 173 Y HN 0.100 nan 8.280 nan 0.000 0.527 174 L N -0.586 120.736 121.223 0.165 0.000 1.955 174 L HA -0.322 4.018 4.340 -0.000 0.000 0.213 174 L C 2.450 179.338 176.870 0.030 0.000 1.072 174 L CA 1.903 56.765 54.840 0.037 0.000 0.755 174 L CB -0.611 41.398 42.059 -0.084 0.000 0.888 174 L HN 0.330 nan 8.230 nan 0.000 0.432 175 H N -0.503 118.596 119.070 0.048 0.000 2.426 175 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 175 H C 2.155 177.481 175.328 -0.003 0.000 1.107 175 H CA 1.864 57.923 56.048 0.018 0.000 1.298 175 H CB -0.085 29.683 29.762 0.010 0.000 1.377 175 H HN 0.345 nan 8.280 nan 0.000 0.519 176 I N 0.371 121.001 120.570 0.101 0.000 2.333 176 I HA -0.099 4.071 4.170 -0.000 0.000 0.246 176 I C 2.650 178.775 176.117 0.015 0.000 1.106 176 I CA 0.980 62.287 61.300 0.011 0.000 1.411 176 I CB -0.597 37.348 38.000 -0.091 0.000 1.082 176 I HN 0.131 nan 8.210 nan 0.000 0.420 177 A N 0.666 123.508 122.820 0.037 0.000 1.873 177 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 177 A C 2.428 180.032 177.584 0.033 0.000 1.193 177 A CA 1.659 53.719 52.037 0.039 0.000 0.629 177 A CB -0.528 18.505 19.000 0.055 0.000 0.826 177 A HN 0.244 nan 8.150 nan 0.000 0.447 178 R N -0.371 120.154 120.500 0.042 0.000 2.082 178 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 178 R C 1.907 178.230 176.300 0.038 0.000 1.136 178 R CA 1.486 57.611 56.100 0.042 0.000 0.935 178 R CB -0.967 29.367 30.300 0.057 0.000 0.842 178 R HN 0.556 nan 8.270 nan 0.000 0.430 179 E N 0.032 120.255 120.200 0.038 0.000 2.118 179 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 179 E C 2.052 178.658 176.600 0.011 0.000 0.992 179 E CA 1.390 57.804 56.400 0.023 0.000 0.804 179 E CB -0.540 29.165 29.700 0.008 0.000 0.741 179 E HN 0.522 nan 8.360 nan 0.000 0.458 180 G N 1.445 110.247 108.800 0.003 0.000 2.433 180 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 180 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 180 G C 1.508 176.414 174.900 0.009 0.000 1.186 180 G CA 0.507 45.603 45.100 -0.007 0.000 0.779 180 G HN 0.174 nan 8.290 nan 0.000 0.543 181 E N 0.749 120.960 120.200 0.018 0.000 2.114 181 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 181 E C 2.911 179.528 176.600 0.029 0.000 1.008 181 E CA 1.190 57.603 56.400 0.021 0.000 0.810 181 E CB -0.365 29.349 29.700 0.022 0.000 0.739 181 E HN 0.332 nan 8.360 nan 0.000 0.456 182 A N 1.343 124.190 122.820 0.044 0.000 1.851 182 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 182 A C 2.485 180.145 177.584 0.127 0.000 1.195 182 A CA 2.535 54.622 52.037 0.084 0.000 0.622 182 A CB -0.957 18.108 19.000 0.108 0.000 0.831 182 A HN 0.323 nan 8.150 nan 0.000 0.444 183 A N -0.455 122.418 122.820 0.088 0.000 1.915 183 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 183 A C 2.269 179.886 177.584 0.056 0.000 1.198 183 A CA 2.199 54.272 52.037 0.061 0.000 0.647 183 A CB -0.686 18.305 19.000 -0.014 0.000 0.825 183 A HN 0.571 nan 8.150 nan 0.000 0.456 184 R N -0.632 119.882 120.500 0.022 0.000 2.148 184 R HA -0.233 4.107 4.340 -0.000 0.000 0.230 184 R C 2.466 178.764 176.300 -0.005 0.000 1.120 184 R CA 2.274 58.373 56.100 -0.003 0.000 0.902 184 R CB -0.581 29.721 30.300 0.004 0.000 0.839 184 R HN 0.744 nan 8.270 nan 0.000 0.431 185 Q N -1.024 118.776 119.800 -0.001 0.000 2.217 185 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 185 Q C 2.189 178.162 176.000 -0.045 0.000 0.988 185 Q CA 1.475 57.260 55.803 -0.031 0.000 0.878 185 Q CB -0.273 28.435 28.738 -0.050 0.000 0.909 185 Q HN 0.550 nan 8.270 nan 0.000 0.424 186 H N 0.353 119.402 119.070 -0.035 0.000 2.299 186 H HA -0.040 4.516 4.556 -0.000 0.000 0.302 186 H C 2.170 177.462 175.328 -0.060 0.000 1.078 186 H CA 1.100 57.126 56.048 -0.037 0.000 1.323 186 H CB -0.178 29.563 29.762 -0.036 0.000 1.381 186 H HN 0.214 nan 8.280 nan 0.000 0.498 187 L N 0.505 121.754 121.223 0.043 0.000 2.083 187 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 187 L C 2.458 179.261 176.870 -0.111 0.000 1.083 187 L CA 0.838 55.627 54.840 -0.084 0.000 0.752 187 L CB -0.250 41.686 42.059 -0.205 0.000 0.899 187 L HN 0.208 nan 8.230 nan 0.000 0.433 188 I N -0.661 119.858 120.570 -0.084 0.000 2.226 188 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 188 I C 2.454 178.550 176.117 -0.036 0.000 1.100 188 I CA 1.212 62.475 61.300 -0.061 0.000 1.374 188 I CB -0.368 37.611 38.000 -0.036 0.000 1.057 188 I HN 0.339 nan 8.210 nan 0.000 0.413 189 E N 1.098 121.284 120.200 -0.024 0.000 2.017 189 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 189 E C 2.390 178.996 176.600 0.011 0.000 0.997 189 E CA 1.502 57.899 56.400 -0.005 0.000 0.804 189 E CB -0.256 29.433 29.700 -0.017 0.000 0.757 189 E HN 0.495 nan 8.360 nan 0.000 0.448 190 A N 2.142 124.975 122.820 0.022 0.000 1.917 190 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 190 A C 1.409 179.004 177.584 0.018 0.000 1.182 190 A CA 1.339 53.394 52.037 0.030 0.000 0.633 190 A CB -0.357 18.660 19.000 0.028 0.000 0.819 190 A HN 0.130 nan 8.150 nan 0.000 0.448 191 N N -0.151 118.550 118.700 0.001 0.000 2.994 191 N HA 0.285 5.025 4.740 -0.000 0.000 0.306 191 N C 0.308 175.818 175.510 -0.000 0.000 1.348 191 N CA 0.057 53.124 53.050 0.028 0.000 1.109 191 N CB 0.779 39.314 38.487 0.080 0.000 1.415 191 N HN 0.488 nan 8.380 nan 0.000 0.529 192 L N -0.224 120.970 121.223 -0.048 0.000 2.556 192 L HA 0.191 4.531 4.340 -0.000 0.000 0.226 192 L C 2.243 179.020 176.870 -0.156 0.000 1.089 192 L CA 0.231 54.975 54.840 -0.161 0.000 0.864 192 L CB 0.309 42.191 42.059 -0.295 0.000 1.067 192 L HN 0.031 nan 8.230 nan 0.000 0.477 193 R N -0.122 120.348 120.500 -0.050 0.000 2.090 193 R HA -0.106 4.234 4.340 -0.000 0.000 0.228 193 R C 1.924 178.232 176.300 0.014 0.000 1.110 193 R CA 1.404 57.503 56.100 -0.002 0.000 0.973 193 R CB -0.277 30.045 30.300 0.038 0.000 0.869 193 R HN 0.173 nan 8.270 nan 0.000 0.440 194 L N 0.088 121.324 121.223 0.021 0.000 2.042 194 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 194 L C 2.313 179.197 176.870 0.023 0.000 1.076 194 L CA 1.452 56.316 54.840 0.040 0.000 0.749 194 L CB -1.285 40.817 42.059 0.071 0.000 0.893 194 L HN 0.136 nan 8.230 nan 0.000 0.432 195 V N -0.412 119.498 119.914 -0.006 0.000 2.237 195 V HA -0.250 3.869 4.120 -0.000 0.000 0.245 195 V C 2.689 178.786 176.094 0.004 0.000 1.046 195 V CA 1.464 63.750 62.300 -0.023 0.000 1.007 195 V CB -0.472 31.311 31.823 -0.066 0.000 0.638 195 V HN 0.181 nan 8.190 nan 0.000 0.445 196 V N 1.335 121.256 119.914 0.011 0.000 2.324 196 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 196 V C 2.692 178.878 176.094 0.154 0.000 1.060 196 V CA 2.429 64.803 62.300 0.123 0.000 1.042 196 V CB -1.212 30.671 31.823 0.099 0.000 0.650 196 V HN 0.766 nan 8.190 nan 0.000 0.450 197 S N 0.064 115.821 115.700 0.096 0.000 2.368 197 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 197 S C 1.936 176.584 174.600 0.080 0.000 1.030 197 S CA 1.685 59.941 58.200 0.093 0.000 0.999 197 S CB -0.601 62.640 63.200 0.069 0.000 0.844 197 S HN 0.533 nan 8.310 nan 0.000 0.459 198 I N 2.563 123.169 120.570 0.060 0.000 2.090 198 I HA -0.146 4.024 4.170 -0.000 0.000 0.236 198 I C 3.097 179.259 176.117 0.075 0.000 1.064 198 I CA 1.230 62.567 61.300 0.061 0.000 1.324 198 I CB -0.842 37.154 38.000 -0.006 0.000 1.044 198 I HN 0.404 nan 8.210 nan 0.000 0.399 199 A N 0.538 123.355 122.820 -0.005 0.000 2.093 199 A HA -0.306 4.014 4.320 -0.000 0.000 0.222 199 A C 2.159 179.656 177.584 -0.145 0.000 1.162 199 A CA 2.109 54.110 52.037 -0.059 0.000 0.655 199 A CB -0.576 18.415 19.000 -0.015 0.000 0.805 199 A HN 0.340 nan 8.150 nan 0.000 0.461 200 K N 0.374 120.720 120.400 -0.090 0.000 2.057 200 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 200 K C 1.713 178.193 176.600 -0.199 0.000 1.049 200 K CA 2.055 58.206 56.287 -0.228 0.000 0.931 200 K CB -0.217 32.319 32.500 0.060 0.000 0.714 200 K HN 0.517 nan 8.250 nan 0.000 0.440 201 K N -1.082 119.298 120.400 -0.033 0.000 2.305 201 K HA -0.029 4.291 4.320 -0.000 0.000 0.199 201 K C 0.383 176.905 176.600 -0.130 0.000 1.047 201 K CA 0.610 56.851 56.287 -0.077 0.000 0.976 201 K CB 0.098 32.552 32.500 -0.077 0.000 0.765 201 K HN 0.120 nan 8.250 nan 0.000 0.474 202 Y N 1.063 121.254 120.300 -0.182 0.000 2.881 202 Y HA 0.086 4.636 4.550 -0.000 0.000 0.369 202 Y C 1.550 177.332 175.900 -0.197 0.000 1.066 202 Y CA -0.079 57.924 58.100 -0.161 0.000 1.616 202 Y CB -0.407 37.970 38.460 -0.140 0.000 1.436 202 Y HN -0.031 nan 8.280 nan 0.000 0.505 203 T N -0.595 113.884 114.554 -0.125 0.000 2.668 203 T HA -0.095 4.254 4.350 -0.000 0.000 0.258 203 T C 2.018 176.658 174.700 -0.100 0.000 1.051 203 T CA 1.593 63.575 62.100 -0.198 0.000 1.155 203 T CB -0.432 68.281 68.868 -0.260 0.000 0.864 203 T HN 0.590 nan 8.240 nan 0.000 0.413 204 G N 1.218 109.970 108.800 -0.080 0.000 3.332 204 G HA2 0.017 3.977 3.960 -0.000 0.000 0.242 204 G HA3 0.017 3.977 3.960 -0.000 0.000 0.242 204 G C 1.270 176.145 174.900 -0.042 0.000 1.276 204 G CA -0.310 44.760 45.100 -0.051 0.000 0.988 204 G HN 0.328 nan 8.290 nan 0.000 0.517 205 R N -0.122 120.357 120.500 -0.035 0.000 2.240 205 R HA 0.108 4.448 4.340 -0.000 0.000 0.203 205 R C 1.600 177.891 176.300 -0.016 0.000 1.011 205 R CA 0.781 56.867 56.100 -0.023 0.000 1.007 205 R CB 0.404 30.704 30.300 0.000 0.000 0.911 205 R HN 0.440 nan 8.270 nan 0.000 0.468 206 G N 0.475 109.267 108.800 -0.012 0.000 2.155 206 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.130 206 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.130 206 G C -0.333 174.567 174.900 -0.000 0.000 1.027 206 G CA -0.652 44.444 45.100 -0.007 0.000 0.705 206 G HN 0.086 nan 8.290 nan 0.000 0.496 207 L N 1.402 122.626 121.223 0.002 0.000 2.370 207 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 207 L C 0.374 177.261 176.870 0.028 0.000 1.002 207 L CA -0.744 54.103 54.840 0.011 0.000 0.818 207 L CB 2.137 44.199 42.059 0.005 0.000 1.325 207 L HN 0.178 nan 8.230 nan 0.000 0.418 208 S N 2.079 117.809 115.700 0.050 0.000 2.549 208 S HA 0.087 4.557 4.470 -0.000 0.000 0.279 208 S C 0.946 175.640 174.600 0.156 0.000 1.321 208 S CA -0.345 57.911 58.200 0.094 0.000 1.054 208 S CB 0.650 63.899 63.200 0.082 0.000 0.899 208 S HN 0.586 nan 8.310 nan 0.000 0.497 209 F N 1.865 121.829 119.950 0.022 0.000 2.085 209 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 209 F C 1.765 177.585 175.800 0.032 0.000 1.096 209 F CA 1.493 59.511 58.000 0.029 0.000 1.227 209 F CB -0.089 38.930 39.000 0.032 0.000 0.983 209 F HN 0.527 nan 8.300 nan 0.000 0.482 210 L N -0.379 121.034 121.223 0.317 0.000 2.093 210 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 210 L C 2.017 178.976 176.870 0.148 0.000 1.085 210 L CA 1.086 56.040 54.840 0.190 0.000 0.755 210 L CB -0.683 41.433 42.059 0.096 0.000 0.904 210 L HN 0.096 nan 8.230 nan 0.000 0.435 211 D N 0.112 120.583 120.400 0.118 0.000 2.117 211 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 211 D C 2.390 178.725 176.300 0.059 0.000 0.982 211 D CA 1.195 55.238 54.000 0.071 0.000 0.828 211 D CB -0.109 40.722 40.800 0.050 0.000 0.967 211 D HN 0.251 nan 8.370 nan 0.000 0.464 212 L N 0.599 121.864 121.223 0.070 0.000 2.017 212 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 212 L C 2.598 179.483 176.870 0.026 0.000 1.073 212 L CA 0.786 55.636 54.840 0.017 0.000 0.745 212 L CB -0.265 41.779 42.059 -0.025 0.000 0.894 212 L HN 0.015 nan 8.230 nan 0.000 0.432 213 I N -0.972 119.673 120.570 0.125 0.000 2.226 213 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 213 I C 2.700 178.838 176.117 0.035 0.000 1.100 213 I CA 0.975 62.337 61.300 0.103 0.000 1.374 213 I CB -0.346 37.769 38.000 0.191 0.000 1.057 213 I HN 0.379 nan 8.210 nan 0.000 0.413 214 Q N 0.595 120.429 119.800 0.056 0.000 2.096 214 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 214 Q C 2.124 178.127 176.000 0.006 0.000 0.982 214 Q CA 1.438 57.262 55.803 0.035 0.000 0.850 214 Q CB -0.260 28.508 28.738 0.051 0.000 0.901 214 Q HN 0.512 nan 8.270 nan 0.000 0.422 215 E N -0.388 119.807 120.200 -0.007 0.000 2.047 215 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 215 E C 2.044 178.616 176.600 -0.046 0.000 0.987 215 E CA 1.144 57.527 56.400 -0.027 0.000 0.799 215 E CB -0.508 29.167 29.700 -0.042 0.000 0.752 215 E HN 0.459 nan 8.360 nan 0.000 0.449 216 G N 1.990 110.749 108.800 -0.068 0.000 2.469 216 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.220 216 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.220 216 G C 1.506 176.377 174.900 -0.047 0.000 1.136 216 G CA 1.007 46.054 45.100 -0.088 0.000 0.759 216 G HN 0.184 nan 8.290 nan 0.000 0.562 217 N N 0.327 119.005 118.700 -0.036 0.000 2.043 217 N HA -0.114 4.626 4.740 -0.000 0.000 0.193 217 N C 2.179 177.684 175.510 -0.009 0.000 1.037 217 N CA 1.470 54.502 53.050 -0.029 0.000 0.851 217 N CB -0.562 37.906 38.487 -0.033 0.000 1.027 217 N HN 0.336 nan 8.380 nan 0.000 0.422 218 Q N 0.563 120.358 119.800 -0.009 0.000 2.234 218 Q HA -0.030 4.310 4.340 -0.000 0.000 0.206 218 Q C 1.815 177.813 176.000 -0.004 0.000 0.980 218 Q CA 1.855 57.655 55.803 -0.006 0.000 0.869 218 Q CB -0.849 27.884 28.738 -0.007 0.000 0.912 218 Q HN 0.412 nan 8.270 nan 0.000 0.436 219 G N 0.281 109.080 108.800 -0.001 0.000 2.394 219 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.215 219 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.215 219 G C 1.383 176.312 174.900 0.049 0.000 1.165 219 G CA 0.652 45.767 45.100 0.026 0.000 0.784 219 G HN 0.427 nan 8.290 nan 0.000 0.535 220 L N 0.536 121.795 121.223 0.059 0.000 2.083 220 L HA 0.054 4.394 4.340 -0.000 0.000 0.209 220 L C 2.686 179.648 176.870 0.154 0.000 1.083 220 L CA 1.029 55.953 54.840 0.140 0.000 0.752 220 L CB -0.154 41.993 42.059 0.147 0.000 0.899 220 L HN 0.249 nan 8.230 nan 0.000 0.433 221 I N -0.938 119.671 120.570 0.065 0.000 2.286 221 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 221 I C 2.676 178.789 176.117 -0.007 0.000 1.115 221 I CA 1.108 62.432 61.300 0.040 0.000 1.392 221 I CB -0.530 37.475 38.000 0.008 0.000 1.065 221 I HN 0.261 nan 8.210 nan 0.000 0.418 222 R N 1.314 121.761 120.500 -0.088 0.000 2.073 222 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 222 R C 2.488 178.500 176.300 -0.479 0.000 1.134 222 R CA 1.559 57.487 56.100 -0.288 0.000 0.952 222 R CB -0.256 29.836 30.300 -0.347 0.000 0.850 222 R HN 0.372 nan 8.270 nan 0.000 0.433 223 A N 0.285 122.874 122.820 -0.385 0.000 1.908 223 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 223 A C 2.229 179.978 177.584 0.276 0.000 1.181 223 A CA 1.748 53.562 52.037 -0.372 0.000 0.627 223 A CB -0.652 18.215 19.000 -0.220 0.000 0.818 223 A HN 0.231 nan 8.150 nan 0.000 0.445 224 V N 0.465 120.654 119.914 0.460 0.000 2.453 224 V HA -0.315 3.805 4.120 -0.000 0.000 0.252 224 V C 2.515 178.782 176.094 0.289 0.000 1.068 224 V CA 2.435 65.014 62.300 0.465 0.000 1.070 224 V CB -0.884 31.053 31.823 0.191 0.000 0.664 224 V HN 0.886 nan 8.190 nan 0.000 0.461 225 E N 0.505 120.779 120.200 0.124 0.000 2.152 225 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 225 E C 2.000 178.673 176.600 0.121 0.000 0.983 225 E CA 1.219 57.662 56.400 0.071 0.000 0.818 225 E CB -0.020 29.661 29.700 -0.031 0.000 0.758 225 E HN 0.606 nan 8.360 nan 0.000 0.467 226 K N -0.312 120.198 120.400 0.185 0.000 2.354 226 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 226 K C -0.001 176.811 176.600 0.353 0.000 1.038 226 K CA -0.453 55.995 56.287 0.269 0.000 1.052 226 K CB 0.281 32.977 32.500 0.327 0.000 0.861 226 K HN 0.052 nan 8.250 nan 0.000 0.535 227 F N 3.561 123.706 119.950 0.325 0.000 2.543 227 F HA 0.015 4.542 4.527 -0.000 0.000 0.375 227 F C -0.014 175.848 175.800 0.103 0.000 1.075 227 F CA -0.391 57.633 58.000 0.040 0.000 1.225 227 F CB 0.337 39.500 39.000 0.272 0.000 1.099 227 F HN -0.095 nan 8.300 nan 0.000 0.561 228 E N 6.462 126.101 120.200 -0.935 0.000 2.035 228 E HA 0.024 4.374 4.350 -0.000 0.000 0.271 228 E C 0.036 175.825 176.600 -1.352 0.000 0.953 228 E CA -0.344 55.577 56.400 -0.798 0.000 0.777 228 E CB 0.292 29.762 29.700 -0.384 0.000 1.104 228 E HN 0.745 nan 8.360 nan 0.000 0.408 229 Y N 3.353 122.969 120.300 -1.141 0.000 2.497 229 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 229 Y C 1.241 176.950 175.900 -0.318 0.000 1.137 229 Y CA 0.742 58.470 58.100 -0.620 0.000 1.285 229 Y CB -0.174 38.202 38.460 -0.140 0.000 0.991 229 Y HN 0.224 nan 8.280 nan 0.000 0.556 230 K N 0.991 120.820 120.400 -0.952 0.000 2.063 230 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 230 K C 0.547 176.855 176.600 -0.487 0.000 1.048 230 K CA 1.401 57.244 56.287 -0.741 0.000 0.928 230 K CB -0.162 31.989 32.500 -0.582 0.000 0.713 230 K HN 0.275 nan 8.250 nan 0.000 0.442 231 R N 1.620 121.808 120.500 -0.519 0.000 2.325 231 R HA 0.098 4.438 4.340 -0.000 0.000 0.323 231 R C 0.739 176.577 176.300 -0.771 0.000 1.177 231 R CA -0.276 55.407 56.100 -0.694 0.000 1.018 231 R CB 0.583 30.424 30.300 -0.764 0.000 1.070 231 R HN 0.030 nan 8.270 nan 0.000 0.495 232 R N 3.201 123.393 120.500 -0.513 0.000 2.234 232 R HA -0.224 4.116 4.340 -0.000 0.000 0.262 232 R C -0.025 176.240 176.300 -0.059 0.000 1.150 232 R CA 1.609 57.573 56.100 -0.227 0.000 0.981 232 R CB -0.725 29.476 30.300 -0.166 0.000 0.899 232 R HN 0.494 nan 8.270 nan 0.000 0.458 233 F N 1.184 121.226 119.950 0.154 0.000 2.642 233 F HA 0.057 4.584 4.527 -0.000 0.000 0.371 233 F C 0.654 176.513 175.800 0.098 0.000 1.120 233 F CA -0.873 57.196 58.000 0.115 0.000 1.331 233 F CB -0.265 38.780 39.000 0.075 0.000 1.044 233 F HN 0.002 nan 8.300 nan 0.000 0.594 234 K N 1.953 122.483 120.400 0.217 0.000 2.090 234 K HA 0.357 4.676 4.320 -0.000 0.000 0.250 234 K C 0.257 176.776 176.600 -0.135 0.000 1.004 234 K CA -0.541 55.772 56.287 0.042 0.000 0.919 234 K CB 0.347 32.906 32.500 0.097 0.000 1.045 234 K HN 0.527 nan 8.250 nan 0.000 0.471 235 F N 0.853 120.586 119.950 -0.361 0.000 2.307 235 F HA -0.257 4.270 4.527 -0.000 0.000 0.301 235 F C 2.394 178.169 175.800 -0.042 0.000 1.076 235 F CA 1.866 59.702 58.000 -0.274 0.000 1.383 235 F CB -0.225 38.679 39.000 -0.160 0.000 1.055 235 F HN 0.848 nan 8.300 nan 0.000 0.526 236 S N -0.550 115.212 115.700 0.104 0.000 2.378 236 S HA -0.255 4.215 4.470 -0.000 0.000 0.221 236 S C 2.131 176.732 174.600 0.001 0.000 1.037 236 S CA 2.477 60.724 58.200 0.078 0.000 1.069 236 S CB -0.926 62.319 63.200 0.076 0.000 1.006 236 S HN 0.423 nan 8.310 nan 0.000 0.423 237 T N 0.266 114.818 114.554 -0.004 0.000 2.881 237 T HA -0.068 4.282 4.350 -0.000 0.000 0.270 237 T C 1.463 176.141 174.700 -0.038 0.000 1.068 237 T CA 1.485 63.574 62.100 -0.017 0.000 1.131 237 T CB -0.490 68.365 68.868 -0.022 0.000 0.871 237 T HN 0.562 nan 8.240 nan 0.000 0.479 238 Y N 1.811 121.946 120.300 -0.275 0.000 2.184 238 Y HA 0.195 4.745 4.550 -0.000 0.000 0.290 238 Y C 2.524 178.284 175.900 -0.233 0.000 1.129 238 Y CA 0.428 58.340 58.100 -0.313 0.000 1.144 238 Y CB -0.841 37.314 38.460 -0.507 0.000 0.995 238 Y HN 0.172 nan 8.280 nan 0.000 0.513 239 A N -0.526 122.022 122.820 -0.454 0.000 1.933 239 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 239 A C 2.212 179.744 177.584 -0.087 0.000 1.175 239 A CA 2.371 54.224 52.037 -0.306 0.000 0.628 239 A CB -1.379 17.558 19.000 -0.105 0.000 0.814 239 A HN 0.542 nan 8.150 nan 0.000 0.444 240 T N -2.047 112.472 114.554 -0.058 0.000 2.597 240 T HA -0.302 4.048 4.350 -0.000 0.000 0.267 240 T C 1.554 176.233 174.700 -0.035 0.000 1.053 240 T CA 1.578 63.664 62.100 -0.023 0.000 1.165 240 T CB -0.587 68.284 68.868 0.005 0.000 0.863 240 T HN 0.677 nan 8.240 nan 0.000 0.427 241 W N 0.664 121.814 121.300 -0.250 0.000 2.352 241 W HA -0.031 4.629 4.660 -0.000 0.000 0.322 241 W C 2.079 178.392 176.519 -0.343 0.000 1.208 241 W CA 0.787 57.927 57.345 -0.343 0.000 1.286 241 W CB -0.741 28.416 29.460 -0.505 0.000 1.167 241 W HN 0.254 nan 8.180 nan 0.000 0.469 242 W N 0.026 121.324 121.300 -0.003 0.000 2.389 242 W HA -0.199 4.461 4.660 -0.000 0.000 0.267 242 W C 2.055 178.453 176.519 -0.200 0.000 1.219 242 W CA 0.845 58.123 57.345 -0.111 0.000 1.189 242 W CB -0.366 28.962 29.460 -0.221 0.000 1.129 242 W HN -0.076 nan 8.180 nan 0.000 0.581 243 I N -0.732 119.837 120.570 -0.001 0.000 2.512 243 I HA -0.141 4.029 4.170 -0.000 0.000 0.247 243 I C 2.427 178.396 176.117 -0.247 0.000 1.094 243 I CA 0.707 61.954 61.300 -0.089 0.000 1.427 243 I CB -0.479 37.474 38.000 -0.077 0.000 1.149 243 I HN -0.217 nan 8.210 nan 0.000 0.438 244 R N 0.437 120.743 120.500 -0.323 0.000 2.139 244 R HA -0.236 4.104 4.340 -0.000 0.000 0.243 244 R C 2.238 178.264 176.300 -0.458 0.000 1.145 244 R CA 1.401 57.234 56.100 -0.445 0.000 0.976 244 R CB -0.277 29.837 30.300 -0.309 0.000 0.866 244 R HN 0.324 nan 8.270 nan 0.000 0.449 245 Q N 0.138 119.625 119.800 -0.522 0.000 2.016 245 Q HA -0.043 4.297 4.340 -0.000 0.000 0.200 245 Q C 2.080 177.917 176.000 -0.272 0.000 0.978 245 Q CA 1.981 57.479 55.803 -0.508 0.000 0.833 245 Q CB -0.321 27.998 28.738 -0.699 0.000 0.895 245 Q HN 0.353 nan 8.270 nan 0.000 0.427 246 A N 0.158 122.868 122.820 -0.183 0.000 1.908 246 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 246 A C 2.098 179.592 177.584 -0.149 0.000 1.181 246 A CA 1.477 53.450 52.037 -0.107 0.000 0.627 246 A CB -0.816 18.149 19.000 -0.058 0.000 0.818 246 A HN 0.405 nan 8.150 nan 0.000 0.445 247 I N -0.246 120.178 120.570 -0.243 0.000 2.090 247 I HA -0.287 3.883 4.170 -0.000 0.000 0.236 247 I C 2.306 178.303 176.117 -0.201 0.000 1.064 247 I CA 1.437 62.567 61.300 -0.284 0.000 1.324 247 I CB -0.573 37.072 38.000 -0.592 0.000 1.044 247 I HN 0.341 nan 8.210 nan 0.000 0.399 248 N N 0.653 119.226 118.700 -0.212 0.000 2.091 248 N HA -0.265 4.475 4.740 -0.000 0.000 0.193 248 N C 1.922 177.390 175.510 -0.070 0.000 1.021 248 N CA 1.519 54.521 53.050 -0.081 0.000 0.862 248 N CB -0.456 37.987 38.487 -0.073 0.000 1.018 248 N HN 0.243 nan 8.380 nan 0.000 0.429 249 R N 1.100 121.544 120.500 -0.092 0.000 2.082 249 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 249 R C 2.172 178.447 176.300 -0.042 0.000 1.136 249 R CA 1.834 57.899 56.100 -0.059 0.000 0.935 249 R CB -0.910 29.357 30.300 -0.055 0.000 0.842 249 R HN 0.199 nan 8.270 nan 0.000 0.430 250 A N 0.661 123.451 122.820 -0.050 0.000 1.892 250 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 250 A C 2.310 179.879 177.584 -0.025 0.000 1.188 250 A CA 2.101 54.117 52.037 -0.035 0.000 0.631 250 A CB -0.877 18.096 19.000 -0.044 0.000 0.822 250 A HN 0.442 nan 8.150 nan 0.000 0.447 251 I N -0.387 120.166 120.570 -0.028 0.000 2.208 251 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 251 I C 2.803 178.914 176.117 -0.010 0.000 1.097 251 I CA 1.333 62.627 61.300 -0.011 0.000 1.363 251 I CB -0.340 37.665 38.000 0.008 0.000 1.051 251 I HN 0.361 nan 8.210 nan 0.000 0.413 252 A N -0.066 122.746 122.820 -0.013 0.000 2.072 252 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 252 A C 1.705 179.286 177.584 -0.005 0.000 1.156 252 A CA 1.416 53.447 52.037 -0.009 0.000 0.701 252 A CB -0.294 18.701 19.000 -0.010 0.000 0.816 252 A HN 0.324 nan 8.150 nan 0.000 0.458 253 D N -0.976 119.419 120.400 -0.008 0.000 2.262 253 D HA 0.024 4.664 4.640 -0.000 0.000 0.212 253 D C 1.998 178.295 176.300 -0.004 0.000 0.964 253 D CA 0.972 54.970 54.000 -0.005 0.000 0.875 253 D CB -0.031 40.765 40.800 -0.005 0.000 0.996 253 D HN 0.529 nan 8.370 nan 0.000 0.497 254 Q N -0.286 119.510 119.800 -0.006 0.000 2.378 254 Q HA 0.330 4.670 4.340 -0.000 0.000 0.229 254 Q C 1.962 177.959 176.000 -0.005 0.000 0.882 254 Q CA 0.328 56.128 55.803 -0.005 0.000 0.936 254 Q CB 0.490 29.226 28.738 -0.004 0.000 1.092 254 Q HN 0.125 nan 8.270 nan 0.000 0.535 255 A N 1.767 124.583 122.820 -0.006 0.000 1.958 255 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 255 A C 0.939 178.518 177.584 -0.009 0.000 1.178 255 A CA 1.265 53.298 52.037 -0.007 0.000 0.642 255 A CB -0.233 18.762 19.000 -0.008 0.000 0.816 255 A HN 0.197 nan 8.150 nan 0.000 0.453 256 R N -2.453 118.042 120.500 -0.009 0.000 2.787 256 R HA 0.533 4.873 4.340 -0.000 0.000 0.271 256 R C 0.676 176.969 176.300 -0.012 0.000 0.993 256 R CA -0.059 56.034 56.100 -0.011 0.000 0.993 256 R CB 0.552 30.846 30.300 -0.010 0.000 1.155 256 R HN 0.038 nan 8.270 nan 0.000 0.486 257 T N 0.606 115.150 114.554 -0.017 0.000 2.770 257 T HA 0.066 4.416 4.350 -0.000 0.000 0.263 257 T C 0.958 175.649 174.700 -0.016 0.000 1.039 257 T CA 0.855 62.944 62.100 -0.019 0.000 1.142 257 T CB 0.115 68.967 68.868 -0.027 0.000 0.868 257 T HN 0.251 nan 8.240 nan 0.000 0.435 258 I N 3.193 123.754 120.570 -0.015 0.000 2.256 258 I HA 0.304 4.474 4.170 -0.000 0.000 0.294 258 I C 0.463 176.576 176.117 -0.006 0.000 1.127 258 I CA -0.863 60.430 61.300 -0.011 0.000 1.247 258 I CB -0.108 37.885 38.000 -0.012 0.000 1.460 258 I HN 0.058 nan 8.210 nan 0.000 0.511 259 R N 5.598 126.095 120.500 -0.004 0.000 2.505 259 R HA 0.018 4.358 4.340 -0.000 0.000 0.274 259 R C -0.746 175.556 176.300 0.003 0.000 0.955 259 R CA 1.057 57.156 56.100 -0.001 0.000 1.109 259 R CB 0.088 30.388 30.300 0.000 0.000 0.890 259 R HN 0.559 nan 8.270 nan 0.000 0.415 260 I N 7.040 127.614 120.570 0.007 0.000 2.531 260 I HA 0.256 4.426 4.170 -0.000 0.000 0.283 260 I C -2.145 173.986 176.117 0.023 0.000 1.083 260 I CA -2.339 58.970 61.300 0.016 0.000 1.071 260 I CB 2.223 40.232 38.000 0.014 0.000 1.210 260 I HN 0.573 nan 8.210 nan 0.000 0.450 261 P HA -0.042 nan 4.420 nan 0.000 0.267 261 P C 1.188 178.523 177.300 0.059 0.000 1.195 261 P CA -0.066 63.059 63.100 0.041 0.000 0.773 261 P CB 0.711 32.436 31.700 0.042 0.000 0.837 262 V N 1.078 121.023 119.914 0.051 0.000 2.370 262 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 262 V C 2.187 178.319 176.094 0.063 0.000 1.068 262 V CA 2.168 64.492 62.300 0.040 0.000 1.061 262 V CB -1.468 30.369 31.823 0.025 0.000 0.656 262 V HN 0.732 nan 8.190 nan 0.000 0.455 263 H N 0.773 119.851 119.070 0.013 0.000 2.321 263 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 263 H C 2.302 177.651 175.328 0.036 0.000 1.087 263 H CA 2.280 58.345 56.048 0.027 0.000 1.319 263 H CB -0.087 29.695 29.762 0.034 0.000 1.379 263 H HN 0.360 nan 8.280 nan 0.000 0.501 264 M N 0.314 120.071 119.600 0.262 0.000 2.149 264 M HA -0.108 4.372 4.480 -0.000 0.000 0.261 264 M C 2.534 178.877 176.300 0.072 0.000 1.064 264 M CA 0.736 56.146 55.300 0.185 0.000 1.102 264 M CB -1.575 31.093 32.600 0.114 0.000 1.369 264 M HN 0.061 nan 8.290 nan 0.000 0.408 265 V N 1.608 121.544 119.914 0.037 0.000 2.214 265 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 265 V C 2.427 178.497 176.094 -0.041 0.000 1.047 265 V CA 2.355 64.651 62.300 -0.005 0.000 0.998 265 V CB -1.178 30.640 31.823 -0.008 0.000 0.633 265 V HN 0.447 nan 8.190 nan 0.000 0.446 266 E N 0.086 120.243 120.200 -0.071 0.000 2.130 266 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 266 E C 2.196 178.717 176.600 -0.131 0.000 0.998 266 E CA 1.891 58.224 56.400 -0.112 0.000 0.806 266 E CB -0.496 29.114 29.700 -0.150 0.000 0.738 266 E HN 0.607 nan 8.360 nan 0.000 0.459 267 T N 1.153 115.634 114.554 -0.122 0.000 2.635 267 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 267 T C 1.940 176.580 174.700 -0.101 0.000 1.040 267 T CA 1.372 63.425 62.100 -0.078 0.000 1.156 267 T CB -0.290 68.641 68.868 0.106 0.000 0.863 267 T HN 0.120 nan 8.240 nan 0.000 0.430 268 I N 1.251 121.786 120.570 -0.058 0.000 2.286 268 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 268 I C 2.595 178.656 176.117 -0.093 0.000 1.115 268 I CA 0.941 62.200 61.300 -0.067 0.000 1.392 268 I CB -0.346 37.631 38.000 -0.039 0.000 1.065 268 I HN 0.250 nan 8.210 nan 0.000 0.418 269 N N 0.725 119.368 118.700 -0.094 0.000 2.142 269 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 269 N C 1.842 177.277 175.510 -0.124 0.000 1.023 269 N CA 1.091 54.082 53.050 -0.098 0.000 0.852 269 N CB 0.027 38.459 38.487 -0.092 0.000 0.998 269 N HN 0.320 nan 8.380 nan 0.000 0.424 270 K N 1.232 121.539 120.400 -0.155 0.000 2.032 270 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 270 K C 2.270 178.735 176.600 -0.225 0.000 1.048 270 K CA 0.666 56.833 56.287 -0.200 0.000 0.927 270 K CB -0.562 31.782 32.500 -0.261 0.000 0.712 270 K HN 0.204 nan 8.250 nan 0.000 0.441 271 L N 1.024 122.104 121.223 -0.238 0.000 2.012 271 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 271 L C 2.558 179.339 176.870 -0.148 0.000 1.073 271 L CA 1.337 56.046 54.840 -0.219 0.000 0.748 271 L CB -0.558 41.393 42.059 -0.180 0.000 0.891 271 L HN 0.091 nan 8.230 nan 0.000 0.431 272 S N -0.372 115.257 115.700 -0.119 0.000 2.343 272 S HA -0.184 4.286 4.470 -0.000 0.000 0.219 272 S C 2.006 176.553 174.600 -0.087 0.000 1.033 272 S CA 1.245 59.392 58.200 -0.089 0.000 1.014 272 S CB -0.357 62.797 63.200 -0.077 0.000 0.915 272 S HN 0.327 nan 8.310 nan 0.000 0.435 273 R N 0.717 121.159 120.500 -0.097 0.000 2.119 273 R HA -0.120 4.220 4.340 -0.000 0.000 0.246 273 R C 2.534 178.781 176.300 -0.088 0.000 1.146 273 R CA 1.888 57.934 56.100 -0.089 0.000 0.962 273 R CB -1.046 29.195 30.300 -0.098 0.000 0.863 273 R HN 0.389 nan 8.270 nan 0.000 0.442 274 T N 0.722 115.209 114.554 -0.111 0.000 2.708 274 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 274 T C 1.955 176.611 174.700 -0.074 0.000 1.037 274 T CA 1.414 63.450 62.100 -0.107 0.000 1.146 274 T CB -0.305 68.469 68.868 -0.156 0.000 0.865 274 T HN 0.416 nan 8.240 nan 0.000 0.435 275 A N 1.703 124.481 122.820 -0.070 0.000 2.024 275 A HA -0.155 4.164 4.320 -0.000 0.000 0.220 275 A C 2.356 179.922 177.584 -0.032 0.000 1.164 275 A CA 1.426 53.439 52.037 -0.040 0.000 0.643 275 A CB -0.475 18.503 19.000 -0.036 0.000 0.806 275 A HN 0.463 nan 8.150 nan 0.000 0.451 276 R N -0.687 119.788 120.500 -0.042 0.000 2.057 276 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 276 R C 2.317 178.598 176.300 -0.032 0.000 1.136 276 R CA 1.361 57.439 56.100 -0.036 0.000 0.952 276 R CB -0.348 29.926 30.300 -0.043 0.000 0.848 276 R HN 0.588 nan 8.270 nan 0.000 0.430 277 Q N 0.694 120.472 119.800 -0.038 0.000 2.226 277 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 277 Q C 2.166 178.151 176.000 -0.024 0.000 0.975 277 Q CA 1.111 56.895 55.803 -0.033 0.000 0.866 277 Q CB -0.005 28.710 28.738 -0.039 0.000 0.915 277 Q HN 0.421 nan 8.270 nan 0.000 0.440 278 L N 0.171 121.380 121.223 -0.023 0.000 2.270 278 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 278 L C 2.428 179.293 176.870 -0.008 0.000 1.104 278 L CA 0.555 55.387 54.840 -0.013 0.000 0.804 278 L CB -0.235 41.819 42.059 -0.008 0.000 0.937 278 L HN 0.122 nan 8.230 nan 0.000 0.450 279 Q N 0.368 120.162 119.800 -0.010 0.000 2.297 279 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 279 Q C 2.112 178.107 176.000 -0.008 0.000 0.962 279 Q CA 1.245 57.045 55.803 -0.006 0.000 0.879 279 Q CB -0.265 28.468 28.738 -0.008 0.000 0.947 279 Q HN 0.324 nan 8.270 nan 0.000 0.462 280 Q N 0.195 119.988 119.800 -0.012 0.000 2.133 280 Q HA -0.253 4.087 4.340 -0.000 0.000 0.208 280 Q C 1.044 177.039 176.000 -0.009 0.000 0.991 280 Q CA 2.371 58.167 55.803 -0.012 0.000 0.867 280 Q CB 0.141 28.870 28.738 -0.015 0.000 0.911 280 Q HN 0.491 nan 8.270 nan 0.000 0.417 281 E N -1.365 118.831 120.200 -0.007 0.000 2.399 281 E HA 0.124 4.474 4.350 -0.000 0.000 0.206 281 E C 2.143 178.741 176.600 -0.004 0.000 0.812 281 E CA 0.226 56.622 56.400 -0.006 0.000 1.138 281 E CB -0.026 29.670 29.700 -0.006 0.000 1.140 281 E HN 0.332 nan 8.360 nan 0.000 0.536 282 L N -0.378 120.843 121.223 -0.003 0.000 2.012 282 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 282 L C 1.912 178.781 176.870 -0.002 0.000 1.073 282 L CA 1.277 56.116 54.840 -0.002 0.000 0.748 282 L CB -0.812 41.246 42.059 -0.000 0.000 0.891 282 L HN 0.405 nan 8.230 nan 0.000 0.431 283 G N -0.227 108.571 108.800 -0.002 0.000 2.179 283 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 283 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 283 G C 0.166 175.065 174.900 -0.002 0.000 0.977 283 G CA -0.115 44.984 45.100 -0.002 0.000 0.641 283 G HN 0.297 nan 8.290 nan 0.000 0.533 284 R N 0.954 121.454 120.500 -0.001 0.000 2.388 284 R HA 0.321 4.661 4.340 -0.000 0.000 0.314 284 R C -0.299 176.004 176.300 0.004 0.000 0.959 284 R CA -0.671 55.429 56.100 -0.001 0.000 0.851 284 R CB 0.944 31.242 30.300 -0.004 0.000 1.168 284 R HN 0.589 nan 8.270 nan 0.000 0.472 285 E N 4.108 124.313 120.200 0.008 0.000 2.562 285 E HA 0.031 4.381 4.350 -0.000 0.000 0.241 285 E C -2.039 174.577 176.600 0.027 0.000 1.136 285 E CA -1.275 55.136 56.400 0.020 0.000 0.952 285 E CB -0.396 29.319 29.700 0.025 0.000 0.975 285 E HN 0.138 nan 8.360 nan 0.000 0.494 286 P HA -0.207 nan 4.420 nan 0.000 0.261 286 P C -0.040 177.298 177.300 0.063 0.000 1.140 286 P CA 0.677 63.804 63.100 0.044 0.000 0.757 286 P CB 0.389 32.120 31.700 0.052 0.000 0.735 287 T N 2.849 117.413 114.554 0.017 0.000 2.860 287 T HA 0.045 4.395 4.350 -0.000 0.000 0.299 287 T C 0.614 175.370 174.700 0.092 0.000 1.045 287 T CA -0.288 61.782 62.100 -0.050 0.000 1.071 287 T CB 0.139 68.957 68.868 -0.082 0.000 0.985 287 T HN 0.190 nan 8.240 nan 0.000 0.537 288 Y N 1.239 121.547 120.300 0.014 0.000 2.715 288 Y HA 0.119 4.669 4.550 -0.000 0.000 0.332 288 Y C 2.029 177.947 175.900 0.029 0.000 1.213 288 Y CA -0.079 58.034 58.100 0.022 0.000 1.304 288 Y CB -1.174 37.304 38.460 0.030 0.000 1.041 288 Y HN 0.757 nan 8.280 nan 0.000 0.502 289 E N 0.309 120.593 120.200 0.141 0.000 2.075 289 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 289 E C 1.603 178.253 176.600 0.084 0.000 0.969 289 E CA 0.675 57.133 56.400 0.096 0.000 0.815 289 E CB 0.356 30.087 29.700 0.051 0.000 0.776 289 E HN 0.182 nan 8.360 nan 0.000 0.457 290 E N 0.924 121.165 120.200 0.068 0.000 2.023 290 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 290 E C 1.973 178.596 176.600 0.040 0.000 1.003 290 E CA 1.002 57.430 56.400 0.046 0.000 0.809 290 E CB -0.459 29.261 29.700 0.034 0.000 0.755 290 E HN 0.293 nan 8.360 nan 0.000 0.449 291 I N 0.553 121.152 120.570 0.048 0.000 2.236 291 I HA -0.329 3.841 4.170 -0.000 0.000 0.249 291 I C 1.908 178.027 176.117 0.004 0.000 1.102 291 I CA 1.796 63.099 61.300 0.005 0.000 1.365 291 I CB -0.523 37.486 38.000 0.014 0.000 1.051 291 I HN 0.099 nan 8.210 nan 0.000 0.420 292 A N -0.084 122.789 122.820 0.088 0.000 1.858 292 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 292 A C 2.125 179.801 177.584 0.153 0.000 1.190 292 A CA 1.907 54.047 52.037 0.173 0.000 0.617 292 A CB -0.897 18.212 19.000 0.180 0.000 0.827 292 A HN 0.590 nan 8.150 nan 0.000 0.443 293 E N -0.093 120.166 120.200 0.098 0.000 2.007 293 E HA -0.172 4.178 4.350 -0.000 0.000 0.203 293 E C 2.320 178.948 176.600 0.046 0.000 1.020 293 E CA 1.217 57.663 56.400 0.076 0.000 0.845 293 E CB -0.465 29.265 29.700 0.050 0.000 0.779 293 E HN 0.555 nan 8.360 nan 0.000 0.466 294 A N 1.256 124.079 122.820 0.005 0.000 1.997 294 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 294 A C 2.160 179.693 177.584 -0.085 0.000 1.172 294 A CA 1.682 53.700 52.037 -0.032 0.000 0.645 294 A CB -0.498 18.475 19.000 -0.045 0.000 0.813 294 A HN 0.201 nan 8.150 nan 0.000 0.454 295 M N -1.607 117.898 119.600 -0.158 0.000 2.067 295 M HA 0.093 4.573 4.480 -0.000 0.000 0.260 295 M C 1.336 177.507 176.300 -0.215 0.000 1.069 295 M CA 2.089 57.140 55.300 -0.415 0.000 1.117 295 M CB -1.181 30.857 32.600 -0.936 0.000 1.334 295 M HN 0.595 nan 8.290 nan 0.000 0.407 296 G N -2.413 106.481 108.800 0.157 0.000 2.439 296 G HA2 0.052 4.012 3.960 -0.000 0.000 0.186 296 G HA3 0.052 4.012 3.960 -0.000 0.000 0.186 296 G C -2.441 172.728 174.900 0.449 0.000 1.260 296 G CA -0.270 45.034 45.100 0.341 0.000 1.020 296 G HN 0.102 nan 8.290 nan 0.000 0.470 297 P HA 0.049 nan 4.420 nan 0.000 0.205 297 P C 1.441 178.717 177.300 -0.041 0.000 1.164 297 P CA 2.441 65.599 63.100 0.096 0.000 0.938 297 P CB -0.116 31.618 31.700 0.057 0.000 0.777 298 G N -1.913 106.683 108.800 -0.341 0.000 4.125 298 G HA2 0.257 4.217 3.960 -0.000 0.000 0.301 298 G HA3 0.257 4.217 3.960 -0.000 0.000 0.301 298 G C -1.082 173.465 174.900 -0.587 0.000 1.273 298 G CA -0.385 44.464 45.100 -0.420 0.000 1.095 298 G HN 0.116 nan 8.290 nan 0.000 0.582 299 W N 0.523 121.831 121.300 0.013 0.000 2.391 299 W HA 0.585 5.245 4.660 -0.000 0.000 0.311 299 W C -0.177 176.353 176.519 0.017 0.000 1.087 299 W CA -0.741 56.612 57.345 0.013 0.000 1.209 299 W CB 1.522 30.988 29.460 0.010 0.000 1.273 299 W HN 0.143 nan 8.180 nan 0.000 0.482 300 D N 0.782 121.293 120.400 0.186 0.000 2.531 300 D HA 0.560 5.200 4.640 -0.000 0.000 0.244 300 D C 1.010 177.397 176.300 0.145 0.000 1.090 300 D CA -0.358 53.719 54.000 0.129 0.000 0.989 300 D CB 1.893 42.730 40.800 0.062 0.000 1.433 300 D HN 0.279 nan 8.370 nan 0.000 0.492 301 A N 1.321 124.224 122.820 0.139 0.000 1.917 301 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 301 A C 1.808 179.486 177.584 0.157 0.000 1.182 301 A CA 2.635 54.783 52.037 0.184 0.000 0.633 301 A CB -0.862 18.242 19.000 0.173 0.000 0.819 301 A HN 0.660 nan 8.150 nan 0.000 0.448 302 K N 0.026 120.490 120.400 0.106 0.000 2.097 302 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 302 K C 2.025 178.659 176.600 0.057 0.000 1.049 302 K CA 1.858 58.191 56.287 0.077 0.000 0.933 302 K CB -0.344 32.186 32.500 0.049 0.000 0.717 302 K HN 0.408 nan 8.250 nan 0.000 0.442 303 R N 0.462 121.004 120.500 0.070 0.000 2.062 303 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 303 R C 2.025 178.372 176.300 0.078 0.000 1.136 303 R CA 1.605 57.759 56.100 0.089 0.000 0.948 303 R CB -0.250 30.137 30.300 0.145 0.000 0.845 303 R HN 0.147 nan 8.270 nan 0.000 0.430 304 V N 0.950 120.893 119.914 0.049 0.000 2.307 304 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 304 V C 2.223 178.139 176.094 -0.297 0.000 1.045 304 V CA 2.093 64.333 62.300 -0.100 0.000 1.024 304 V CB -0.583 31.163 31.823 -0.128 0.000 0.651 304 V HN 0.392 nan 8.190 nan 0.000 0.449 305 E N 0.304 120.306 120.200 -0.330 0.000 2.160 305 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 305 E C 2.144 178.667 176.600 -0.128 0.000 0.991 305 E CA 1.402 57.607 56.400 -0.326 0.000 0.810 305 E CB -0.188 29.543 29.700 0.051 0.000 0.742 305 E HN 0.521 nan 8.360 nan 0.000 0.466 306 E N -0.439 119.726 120.200 -0.057 0.000 2.028 306 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 306 E C 2.237 178.821 176.600 -0.026 0.000 0.984 306 E CA 1.905 58.294 56.400 -0.019 0.000 0.800 306 E CB -0.654 29.051 29.700 0.009 0.000 0.758 306 E HN 0.578 nan 8.360 nan 0.000 0.448 307 T N 0.107 114.647 114.554 -0.023 0.000 2.684 307 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 307 T C 2.135 176.805 174.700 -0.050 0.000 1.036 307 T CA 1.237 63.329 62.100 -0.013 0.000 1.148 307 T CB -0.576 68.299 68.868 0.011 0.000 0.863 307 T HN 0.092 nan 8.240 nan 0.000 0.436 308 L N 0.102 121.263 121.223 -0.104 0.000 2.376 308 L HA 0.125 4.465 4.340 -0.000 0.000 0.219 308 L C 2.835 179.668 176.870 -0.061 0.000 1.133 308 L CA 0.945 55.725 54.840 -0.100 0.000 0.816 308 L CB -0.560 41.401 42.059 -0.165 0.000 0.933 308 L HN 0.265 nan 8.230 nan 0.000 0.449 309 K N 0.792 121.161 120.400 -0.052 0.000 2.167 309 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 309 K C 1.996 178.588 176.600 -0.014 0.000 1.052 309 K CA 1.060 57.335 56.287 -0.020 0.000 0.956 309 K CB 0.061 32.556 32.500 -0.009 0.000 0.735 309 K HN 0.384 nan 8.250 nan 0.000 0.451 310 I N -1.261 119.300 120.570 -0.015 0.000 2.716 310 I HA 0.004 4.174 4.170 -0.000 0.000 0.259 310 I C 2.278 178.388 176.117 -0.012 0.000 1.172 310 I CA 0.489 61.784 61.300 -0.009 0.000 1.478 310 I CB -0.326 37.674 38.000 -0.000 0.000 1.104 310 I HN -0.107 nan 8.210 nan 0.000 0.439 311 A N 0.738 123.546 122.820 -0.019 0.000 1.930 311 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 311 A C 1.493 179.066 177.584 -0.019 0.000 1.175 311 A CA 0.727 52.750 52.037 -0.022 0.000 0.627 311 A CB -0.585 18.395 19.000 -0.033 0.000 0.815 311 A HN 0.500 nan 8.150 nan 0.000 0.443 312 Q N 1.716 121.506 119.800 -0.016 0.000 2.247 312 Q HA 0.068 4.408 4.340 -0.000 0.000 0.288 312 Q C -0.267 175.724 176.000 -0.015 0.000 1.079 312 Q CA 0.018 55.815 55.803 -0.011 0.000 0.932 312 Q CB 0.373 29.109 28.738 -0.004 0.000 1.133 312 Q HN 0.629 nan 8.270 nan 0.000 0.377 313 E N 4.438 124.628 120.200 -0.016 0.000 2.416 313 E HA 0.172 4.522 4.350 -0.000 0.000 0.254 313 E C -1.907 174.676 176.600 -0.028 0.000 1.241 313 E CA -1.345 55.042 56.400 -0.021 0.000 0.969 313 E CB -0.342 29.345 29.700 -0.021 0.000 0.999 313 E HN 0.413 nan 8.360 nan 0.000 0.481 314 P HA 0.076 nan 4.420 nan 0.000 0.312 314 P C -0.204 177.056 177.300 -0.068 0.000 1.307 314 P CA -0.253 62.813 63.100 -0.057 0.000 0.738 314 P CB 0.278 31.937 31.700 -0.068 0.000 1.422 315 V N -5.034 114.813 119.914 -0.112 0.000 3.001 315 V HA 0.493 4.613 4.120 -0.000 0.000 0.314 315 V C -0.026 175.956 176.094 -0.187 0.000 1.099 315 V CA -0.944 61.277 62.300 -0.132 0.000 0.989 315 V CB 1.328 33.051 31.823 -0.166 0.000 1.040 315 V HN 0.376 nan 8.190 nan 0.000 0.434 316 S N 2.048 117.651 115.700 -0.162 0.000 2.429 316 S HA 0.222 4.692 4.470 -0.000 0.000 0.292 316 S C 1.109 175.522 174.600 -0.313 0.000 1.183 316 S CA -0.215 57.865 58.200 -0.200 0.000 1.088 316 S CB 0.129 63.232 63.200 -0.160 0.000 1.018 316 S HN 0.851 nan 8.310 nan 0.000 0.511 317 L N 3.559 124.582 121.223 -0.333 0.000 2.211 317 L HA -0.167 4.173 4.340 -0.000 0.000 0.216 317 L C 0.253 176.911 176.870 -0.353 0.000 1.092 317 L CA 1.509 56.118 54.840 -0.385 0.000 0.767 317 L CB 0.119 42.023 42.059 -0.258 0.000 0.894 317 L HN 0.582 nan 8.230 nan 0.000 0.437 318 E N -0.099 119.856 120.200 -0.409 0.000 2.101 318 E HA 0.330 4.680 4.350 -0.000 0.000 0.260 318 E C -0.813 175.417 176.600 -0.617 0.000 0.897 318 E CA -0.194 55.775 56.400 -0.719 0.000 0.744 318 E CB 1.461 30.543 29.700 -1.030 0.000 1.140 318 E HN 0.013 nan 8.360 nan 0.000 0.419 319 T N 2.946 117.324 114.554 -0.293 0.000 2.903 319 T HA 0.444 4.794 4.350 -0.000 0.000 0.299 319 T C -2.674 172.142 174.700 0.194 0.000 1.093 319 T CA -1.960 60.136 62.100 -0.007 0.000 1.002 319 T CB 1.747 70.725 68.868 0.183 0.000 1.127 319 T HN 0.096 nan 8.240 nan 0.000 0.488 320 P HA 0.348 nan 4.420 nan 0.000 0.276 320 P C -0.804 176.578 177.300 0.136 0.000 1.253 320 P CA -0.420 62.823 63.100 0.238 0.000 0.766 320 P CB 0.256 32.061 31.700 0.176 0.000 0.845 321 I N 1.675 122.310 120.570 0.109 0.000 2.750 321 I HA 0.504 4.674 4.170 -0.000 0.000 0.308 321 I C 1.534 177.682 176.117 0.053 0.000 1.016 321 I CA -0.470 60.852 61.300 0.038 0.000 1.098 321 I CB 0.517 38.500 38.000 -0.028 0.000 1.279 321 I HN 0.624 nan 8.210 nan 0.000 0.454 322 G N 4.127 112.946 108.800 0.032 0.000 2.652 322 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.318 322 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.318 322 G C -0.204 174.715 174.900 0.030 0.000 1.295 322 G CA 0.262 45.380 45.100 0.031 0.000 0.999 322 G HN 0.611 nan 8.290 nan 0.000 0.548 323 D N 2.336 122.753 120.400 0.029 0.000 2.359 323 D HA 0.409 5.049 4.640 -0.000 0.000 0.250 323 D C 1.467 177.784 176.300 0.027 0.000 1.264 323 D CA 0.114 54.127 54.000 0.023 0.000 0.911 323 D CB 0.511 41.321 40.800 0.015 0.000 1.056 323 D HN 0.510 nan 8.370 nan 0.000 0.499 324 E N 1.731 121.950 120.200 0.031 0.000 2.504 324 E HA -0.240 4.110 4.350 -0.000 0.000 0.206 324 E C 1.228 177.835 176.600 0.012 0.000 1.109 324 E CA 0.541 56.963 56.400 0.038 0.000 0.906 324 E CB 0.060 29.788 29.700 0.047 0.000 0.843 324 E HN 0.435 nan 8.360 nan 0.000 0.584 325 K N 1.157 121.558 120.400 0.002 0.000 2.077 325 K HA -0.194 4.126 4.320 -0.000 0.000 0.213 325 K C 0.949 177.521 176.600 -0.047 0.000 1.051 325 K CA 1.737 58.015 56.287 -0.016 0.000 0.929 325 K CB -0.054 32.440 32.500 -0.010 0.000 0.715 325 K HN 0.290 nan 8.250 nan 0.000 0.451 326 D N -1.601 118.767 120.400 -0.054 0.000 3.964 326 D HA -0.040 4.600 4.640 -0.000 0.000 0.269 326 D C -1.136 175.101 176.300 -0.106 0.000 1.500 326 D CA -0.185 53.738 54.000 -0.128 0.000 0.770 326 D CB -0.599 40.132 40.800 -0.115 0.000 1.356 326 D HN -0.057 nan 8.370 nan 0.000 0.755 327 S N 0.739 116.427 115.700 -0.021 0.000 2.474 327 S HA 0.478 4.948 4.470 -0.000 0.000 0.320 327 S C -0.685 174.024 174.600 0.181 0.000 1.067 327 S CA -0.484 57.751 58.200 0.058 0.000 1.127 327 S CB -0.097 63.166 63.200 0.105 0.000 0.971 327 S HN 0.258 nan 8.310 nan 0.000 0.472 328 F N 5.617 125.500 119.950 -0.112 0.000 2.361 328 F HA 0.242 4.769 4.527 -0.000 0.000 0.364 328 F C 1.072 176.722 175.800 -0.249 0.000 1.120 328 F CA -1.044 56.887 58.000 -0.116 0.000 1.102 328 F CB 0.686 39.639 39.000 -0.077 0.000 1.183 328 F HN 0.723 nan 8.300 nan 0.000 0.476 329 Y N 3.502 123.677 120.300 -0.209 0.000 2.136 329 Y HA -0.339 4.211 4.550 -0.000 0.000 0.271 329 Y C 2.294 177.916 175.900 -0.465 0.000 1.252 329 Y CA 2.106 59.983 58.100 -0.371 0.000 1.117 329 Y CB -0.742 37.601 38.460 -0.195 0.000 0.932 329 Y HN 0.605 nan 8.280 nan 0.000 0.512 330 G N -1.480 107.267 108.800 -0.089 0.000 2.708 330 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.210 330 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.210 330 G C 1.108 175.967 174.900 -0.069 0.000 1.141 330 G CA 0.845 45.898 45.100 -0.079 0.000 0.788 330 G HN 0.561 nan 8.290 nan 0.000 0.531 331 D N -0.568 119.720 120.400 -0.186 0.000 2.333 331 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 331 D C 1.481 177.928 176.300 0.245 0.000 0.984 331 D CA 0.209 54.208 54.000 -0.002 0.000 0.873 331 D CB -0.078 40.726 40.800 0.007 0.000 0.935 331 D HN 0.190 nan 8.370 nan 0.000 0.521 332 F N 0.603 120.609 119.950 0.094 0.000 2.743 332 F HA 0.313 4.840 4.527 -0.000 0.000 0.297 332 F C 0.777 176.621 175.800 0.073 0.000 1.131 332 F CA -0.535 57.510 58.000 0.076 0.000 1.426 332 F CB -0.669 38.377 39.000 0.077 0.000 1.116 332 F HN -0.045 nan 8.300 nan 0.000 0.583 333 I N 2.319 123.028 120.570 0.232 0.000 2.352 333 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 333 I C -1.684 174.493 176.117 0.100 0.000 1.036 333 I CA -1.625 59.762 61.300 0.144 0.000 1.336 333 I CB 0.347 38.401 38.000 0.090 0.000 1.407 333 I HN -0.175 nan 8.210 nan 0.000 0.497 334 P HA 0.191 nan 4.420 nan 0.000 0.286 334 P C -1.427 175.896 177.300 0.038 0.000 1.293 334 P CA -0.405 62.731 63.100 0.060 0.000 0.770 334 P CB 0.418 32.151 31.700 0.056 0.000 1.206 335 D N -2.013 118.403 120.400 0.027 0.000 2.481 335 D HA 0.204 4.844 4.640 -0.000 0.000 0.244 335 D C 0.399 176.718 176.300 0.032 0.000 1.057 335 D CA -0.672 53.332 54.000 0.006 0.000 0.848 335 D CB 1.334 42.122 40.800 -0.019 0.000 1.388 335 D HN 0.301 nan 8.370 nan 0.000 0.475 336 E N 1.723 121.958 120.200 0.058 0.000 2.256 336 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 336 E C 1.248 177.962 176.600 0.190 0.000 0.908 336 E CA 0.548 57.022 56.400 0.123 0.000 0.915 336 E CB -0.602 29.189 29.700 0.152 0.000 0.890 336 E HN 0.734 nan 8.360 nan 0.000 0.484 337 H N 1.626 120.703 119.070 0.013 0.000 2.389 337 H HA 0.116 4.672 4.556 -0.000 0.000 0.299 337 H C 0.710 176.046 175.328 0.012 0.000 1.081 337 H CA -0.073 55.981 56.048 0.011 0.000 1.345 337 H CB -0.025 29.742 29.762 0.010 0.000 1.393 337 H HN -0.045 nan 8.280 nan 0.000 0.520 338 L N 3.626 124.919 121.223 0.117 0.000 2.562 338 L HA 0.075 4.415 4.340 -0.000 0.000 0.271 338 L C -2.116 174.786 176.870 0.055 0.000 1.167 338 L CA -1.718 53.159 54.840 0.061 0.000 0.917 338 L CB -0.065 42.005 42.059 0.017 0.000 1.187 338 L HN -0.109 nan 8.230 nan 0.000 0.482 339 P HA 0.006 nan 4.420 nan 0.000 0.268 339 P C -0.040 177.279 177.300 0.030 0.000 1.282 339 P CA -0.105 63.018 63.100 0.038 0.000 0.880 339 P CB 0.520 32.241 31.700 0.034 0.000 0.971 340 S N 5.108 120.826 115.700 0.030 0.000 2.546 340 S HA 0.064 4.534 4.470 -0.000 0.000 0.290 340 S C -1.161 173.452 174.600 0.022 0.000 1.290 340 S CA -0.628 57.587 58.200 0.025 0.000 1.069 340 S CB -0.003 63.212 63.200 0.025 0.000 0.846 340 S HN 0.196 nan 8.310 nan 0.000 0.495 341 P HA -0.317 nan 4.420 nan 0.000 0.235 341 P C 1.567 178.877 177.300 0.016 0.000 1.116 341 P CA 2.267 65.377 63.100 0.016 0.000 0.991 341 P CB -0.393 31.316 31.700 0.014 0.000 0.764 342 V N -0.848 119.076 119.914 0.017 0.000 2.313 342 V HA -0.308 3.812 4.120 -0.000 0.000 0.253 342 V C 1.820 177.925 176.094 0.019 0.000 1.070 342 V CA 2.596 64.906 62.300 0.017 0.000 1.057 342 V CB -1.413 30.421 31.823 0.018 0.000 0.653 342 V HN 0.140 nan 8.190 nan 0.000 0.450 343 D N 0.441 120.853 120.400 0.021 0.000 2.162 343 D HA 0.038 4.678 4.640 -0.000 0.000 0.203 343 D C 2.240 178.552 176.300 0.020 0.000 0.967 343 D CA 1.450 55.464 54.000 0.022 0.000 0.840 343 D CB -0.487 40.328 40.800 0.026 0.000 0.972 343 D HN 0.451 nan 8.370 nan 0.000 0.482 344 A N 0.968 123.800 122.820 0.019 0.000 1.933 344 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 344 A C 2.257 179.849 177.584 0.014 0.000 1.175 344 A CA 2.053 54.100 52.037 0.017 0.000 0.628 344 A CB -0.723 18.287 19.000 0.016 0.000 0.814 344 A HN 0.231 nan 8.150 nan 0.000 0.444 345 A N -1.083 121.745 122.820 0.013 0.000 1.930 345 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 345 A C 2.281 179.871 177.584 0.010 0.000 1.175 345 A CA 2.150 54.194 52.037 0.011 0.000 0.627 345 A CB -1.148 17.858 19.000 0.010 0.000 0.815 345 A HN 0.428 nan 8.150 nan 0.000 0.443 346 T N 0.007 114.569 114.554 0.014 0.000 2.595 346 T HA -0.195 4.155 4.350 -0.000 0.000 0.264 346 T C 2.051 176.759 174.700 0.014 0.000 1.058 346 T CA 1.910 64.019 62.100 0.015 0.000 1.166 346 T CB -0.380 68.500 68.868 0.021 0.000 0.863 346 T HN 0.469 nan 8.240 nan 0.000 0.415 347 Q N 1.057 120.866 119.800 0.015 0.000 2.248 347 Q HA -0.115 4.225 4.340 -0.000 0.000 0.208 347 Q C 2.548 178.554 176.000 0.011 0.000 0.984 347 Q CA 1.638 57.450 55.803 0.014 0.000 0.875 347 Q CB -0.581 28.167 28.738 0.015 0.000 0.910 347 Q HN 0.721 nan 8.270 nan 0.000 0.433 348 S N -0.541 115.165 115.700 0.010 0.000 2.329 348 S HA -0.108 4.362 4.470 -0.000 0.000 0.215 348 S C 1.837 176.440 174.600 0.005 0.000 1.031 348 S CA 0.774 58.979 58.200 0.008 0.000 0.985 348 S CB -0.693 62.511 63.200 0.007 0.000 0.917 348 S HN 0.393 nan 8.310 nan 0.000 0.441 349 L N 0.886 122.110 121.223 0.003 0.000 2.017 349 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 349 L C 2.757 179.626 176.870 -0.002 0.000 1.073 349 L CA 1.835 56.674 54.840 -0.002 0.000 0.745 349 L CB -0.601 41.454 42.059 -0.006 0.000 0.894 349 L HN 0.457 nan 8.230 nan 0.000 0.432 350 L N -0.802 120.422 121.223 0.002 0.000 1.990 350 L HA -0.312 4.028 4.340 -0.000 0.000 0.213 350 L C 2.604 179.478 176.870 0.007 0.000 1.072 350 L CA 2.097 56.940 54.840 0.005 0.000 0.755 350 L CB -0.246 41.821 42.059 0.012 0.000 0.889 350 L HN 0.162 nan 8.230 nan 0.000 0.432 351 S N -0.771 114.934 115.700 0.009 0.000 2.383 351 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 351 S C 1.715 176.321 174.600 0.009 0.000 1.026 351 S CA 1.487 59.693 58.200 0.010 0.000 0.981 351 S CB -0.221 62.985 63.200 0.010 0.000 0.818 351 S HN 0.503 nan 8.310 nan 0.000 0.472 352 E N 0.504 120.707 120.200 0.006 0.000 2.072 352 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 352 E C 2.107 178.711 176.600 0.006 0.000 0.985 352 E CA 0.980 57.383 56.400 0.006 0.000 0.801 352 E CB -0.031 29.671 29.700 0.003 0.000 0.750 352 E HN 0.212 nan 8.360 nan 0.000 0.452 353 E N 0.670 120.871 120.200 0.002 0.000 2.112 353 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 353 E C 1.841 178.446 176.600 0.009 0.000 0.979 353 E CA 0.499 56.899 56.400 0.001 0.000 0.814 353 E CB -0.060 29.632 29.700 -0.013 0.000 0.762 353 E HN 0.176 nan 8.360 nan 0.000 0.460 354 L N 0.215 121.443 121.223 0.009 0.000 2.131 354 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 354 L C 2.213 179.096 176.870 0.020 0.000 1.092 354 L CA 1.341 56.191 54.840 0.016 0.000 0.759 354 L CB -0.123 41.945 42.059 0.016 0.000 0.903 354 L HN 0.187 nan 8.230 nan 0.000 0.435 355 E N -0.226 119.984 120.200 0.017 0.000 2.216 355 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 355 E C 2.087 178.699 176.600 0.019 0.000 0.988 355 E CA 0.709 57.119 56.400 0.017 0.000 0.834 355 E CB 0.284 29.992 29.700 0.013 0.000 0.772 355 E HN 0.309 nan 8.360 nan 0.000 0.479 356 K N -0.207 120.206 120.400 0.022 0.000 2.062 356 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 356 K C 2.116 178.741 176.600 0.041 0.000 1.051 356 K CA 0.951 57.254 56.287 0.027 0.000 0.941 356 K CB -0.021 32.495 32.500 0.028 0.000 0.719 356 K HN 0.067 nan 8.250 nan 0.000 0.440 357 A N 1.501 124.354 122.820 0.054 0.000 1.898 357 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 357 A C 2.085 179.700 177.584 0.052 0.000 1.181 357 A CA 0.996 53.081 52.037 0.080 0.000 0.620 357 A CB -0.514 18.543 19.000 0.096 0.000 0.819 357 A HN 0.227 nan 8.150 nan 0.000 0.442 358 L N 0.809 122.054 121.223 0.037 0.000 2.187 358 L HA -0.163 4.177 4.340 -0.000 0.000 0.213 358 L C 2.632 179.513 176.870 0.018 0.000 1.100 358 L CA 2.483 57.339 54.840 0.027 0.000 0.765 358 L CB -0.377 41.695 42.059 0.022 0.000 0.904 358 L HN 0.544 nan 8.230 nan 0.000 0.437 359 S N -1.559 114.151 115.700 0.017 0.000 2.371 359 S HA -0.056 4.414 4.470 -0.000 0.000 0.219 359 S C 1.714 176.316 174.600 0.003 0.000 1.040 359 S CA 0.147 58.352 58.200 0.010 0.000 0.958 359 S CB -0.448 62.757 63.200 0.010 0.000 0.860 359 S HN 0.327 nan 8.310 nan 0.000 0.487 360 K N 1.602 122.003 120.400 0.001 0.000 2.585 360 K HA 0.240 4.560 4.320 -0.000 0.000 0.194 360 K C 0.548 177.131 176.600 -0.028 0.000 1.037 360 K CA 0.066 56.344 56.287 -0.016 0.000 0.964 360 K CB -0.949 31.536 32.500 -0.026 0.000 0.787 360 K HN 0.477 nan 8.250 nan 0.000 0.488 361 L N 0.170 121.385 121.223 -0.013 0.000 2.304 361 L HA 0.200 4.540 4.340 -0.000 0.000 0.268 361 L C -0.355 176.511 176.870 -0.007 0.000 1.010 361 L CA -0.623 54.209 54.840 -0.013 0.000 0.813 361 L CB 1.725 43.785 42.059 0.002 0.000 1.315 361 L HN -0.146 nan 8.230 nan 0.000 0.445 362 S N 0.534 116.230 115.700 -0.006 0.000 2.537 362 S HA 0.004 4.474 4.470 -0.000 0.000 0.286 362 S C 0.449 175.050 174.600 0.001 0.000 1.299 362 S CA -0.232 57.966 58.200 -0.003 0.000 1.067 362 S CB 0.635 63.833 63.200 -0.003 0.000 0.864 362 S HN 0.639 nan 8.310 nan 0.000 0.494 363 E N 2.712 122.913 120.200 0.001 0.000 2.357 363 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 363 E C 0.879 177.481 176.600 0.004 0.000 1.177 363 E CA 0.278 56.680 56.400 0.004 0.000 0.998 363 E CB 0.137 29.839 29.700 0.003 0.000 1.106 363 E HN 0.436 nan 8.360 nan 0.000 0.470 364 R N 0.593 121.095 120.500 0.004 0.000 1.511 364 R HA 0.123 4.463 4.340 -0.000 0.000 0.111 364 R C 1.438 177.741 176.300 0.006 0.000 1.705 364 R CA 0.085 56.187 56.100 0.004 0.000 1.912 364 R CB -0.232 30.069 30.300 0.003 0.000 1.115 364 R HN 0.062 nan 8.270 nan 0.000 0.582 365 E N 0.708 120.912 120.200 0.007 0.000 2.455 365 E HA -0.144 4.206 4.350 -0.000 0.000 0.202 365 E C 1.351 177.958 176.600 0.012 0.000 1.045 365 E CA 1.045 57.450 56.400 0.008 0.000 0.872 365 E CB 0.027 29.732 29.700 0.008 0.000 0.792 365 E HN 0.450 nan 8.360 nan 0.000 0.542 366 A N 0.048 122.875 122.820 0.013 0.000 1.874 366 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 366 A C 1.904 179.498 177.584 0.015 0.000 1.189 366 A CA 0.977 53.024 52.037 0.017 0.000 0.615 366 A CB -0.101 18.910 19.000 0.018 0.000 0.830 366 A HN 0.152 nan 8.150 nan 0.000 0.443 367 M N -0.089 119.519 119.600 0.012 0.000 2.229 367 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 367 M C 2.132 178.438 176.300 0.010 0.000 1.063 367 M CA 1.009 56.316 55.300 0.011 0.000 1.114 367 M CB -1.607 30.998 32.600 0.009 0.000 1.387 367 M HN 0.179 nan 8.290 nan 0.000 0.420 368 V N 1.393 121.312 119.914 0.009 0.000 2.252 368 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 368 V C 2.559 178.659 176.094 0.010 0.000 1.056 368 V CA 1.807 64.112 62.300 0.008 0.000 1.022 368 V CB -0.747 31.081 31.823 0.008 0.000 0.641 368 V HN 0.421 nan 8.190 nan 0.000 0.445 369 L N -0.401 120.829 121.223 0.012 0.000 2.313 369 L HA -0.037 4.303 4.340 -0.000 0.000 0.214 369 L C 2.511 179.390 176.870 0.015 0.000 1.119 369 L CA 0.980 55.828 54.840 0.013 0.000 0.809 369 L CB -0.635 41.433 42.059 0.016 0.000 0.933 369 L HN 0.255 nan 8.230 nan 0.000 0.449 370 K N 1.299 121.708 120.400 0.015 0.000 2.062 370 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 370 K C 1.950 178.558 176.600 0.013 0.000 1.051 370 K CA 1.389 57.685 56.287 0.015 0.000 0.941 370 K CB 0.007 32.516 32.500 0.016 0.000 0.719 370 K HN 0.307 nan 8.250 nan 0.000 0.440 371 L N 0.219 121.448 121.223 0.011 0.000 2.127 371 L HA 0.019 4.359 4.340 -0.000 0.000 0.203 371 L C 2.721 179.596 176.870 0.008 0.000 1.080 371 L CA 0.635 55.480 54.840 0.009 0.000 0.768 371 L CB -0.371 41.692 42.059 0.007 0.000 0.924 371 L HN 0.047 nan 8.230 nan 0.000 0.444 372 R N 0.519 121.024 120.500 0.008 0.000 2.096 372 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 372 R C 2.150 178.454 176.300 0.007 0.000 1.127 372 R CA 1.454 57.558 56.100 0.007 0.000 0.968 372 R CB 0.009 30.313 30.300 0.007 0.000 0.861 372 R HN 0.089 nan 8.270 nan 0.000 0.440 373 K N -1.772 118.633 120.400 0.009 0.000 2.168 373 K HA 0.205 4.525 4.320 -0.000 0.000 0.201 373 K C 1.772 178.377 176.600 0.009 0.000 1.049 373 K CA 1.326 57.619 56.287 0.009 0.000 0.974 373 K CB -0.147 32.360 32.500 0.013 0.000 0.792 373 K HN 0.326 nan 8.250 nan 0.000 0.463 374 G N 0.451 109.257 108.800 0.010 0.000 2.986 374 G HA2 0.002 3.962 3.960 -0.000 0.000 0.213 374 G HA3 0.002 3.962 3.960 -0.000 0.000 0.213 374 G C 1.271 176.176 174.900 0.008 0.000 1.156 374 G CA 0.018 45.124 45.100 0.010 0.000 0.763 374 G HN 0.125 nan 8.290 nan 0.000 0.547 375 L N -0.811 120.417 121.223 0.007 0.000 2.526 375 L HA 0.537 4.877 4.340 -0.000 0.000 0.210 375 L C 1.942 178.814 176.870 0.004 0.000 1.048 375 L CA 0.950 55.793 54.840 0.006 0.000 0.852 375 L CB 0.125 42.188 42.059 0.006 0.000 1.128 375 L HN 0.136 nan 8.230 nan 0.000 0.482 376 I N -1.828 118.744 120.570 0.004 0.000 4.083 376 I HA 0.264 4.434 4.170 -0.000 0.000 0.240 376 I C -0.525 175.592 176.117 0.001 0.000 1.088 376 I CA -0.275 61.026 61.300 0.002 0.000 1.651 376 I CB 0.348 38.350 38.000 0.002 0.000 1.573 376 I HN -0.074 nan 8.210 nan 0.000 0.451 377 D N 0.186 120.587 120.400 0.001 0.000 2.947 377 D HA 0.437 5.077 4.640 -0.000 0.000 0.224 377 D C -0.299 176.002 176.300 0.002 0.000 1.230 377 D CA 0.372 54.372 54.000 0.000 0.000 0.871 377 D CB 2.104 42.904 40.800 -0.000 0.000 1.671 377 D HN 0.423 nan 8.370 nan 0.000 0.507 385 E N 0.217 120.419 120.200 0.003 0.000 2.132 385 E HA -0.197 4.153 4.350 -0.000 0.000 0.218 385 E C 2.562 179.163 176.600 0.003 0.000 1.058 385 E CA 3.904 60.306 56.400 0.004 0.000 0.882 385 E CB -1.520 28.182 29.700 0.003 0.000 0.774 385 E HN 1.883 nan 8.360 nan 0.000 0.467 386 V N 0.602 120.517 119.914 0.002 0.000 2.233 386 V HA 0.110 4.230 4.120 -0.000 0.000 0.247 386 V C 2.906 179.001 176.094 0.002 0.000 1.050 386 V CA 3.246 65.547 62.300 0.002 0.000 1.010 386 V CB -1.220 30.604 31.823 0.001 0.000 0.637 386 V HN 0.678 nan 8.190 nan 0.000 0.444 387 G N -1.153 107.648 108.800 0.002 0.000 2.776 387 G HA2 0.203 4.163 3.960 -0.000 0.000 0.209 387 G HA3 0.203 4.163 3.960 -0.000 0.000 0.209 387 G C 1.488 176.390 174.900 0.002 0.000 1.145 387 G CA 1.296 46.397 45.100 0.002 0.000 0.791 387 G HN 0.999 nan 8.290 nan 0.000 0.530 388 A N -0.090 122.732 122.820 0.003 0.000 1.903 388 A HA 0.543 4.863 4.320 -0.000 0.000 0.213 388 A C 1.266 178.852 177.584 0.004 0.000 1.185 388 A CA 0.952 52.991 52.037 0.004 0.000 0.628 388 A CB -0.422 18.581 19.000 0.005 0.000 0.830 388 A HN 0.683 nan 8.150 nan 0.000 0.446 389 F N -1.973 117.979 119.950 0.004 0.000 2.385 389 F HA 0.538 5.065 4.527 -0.000 0.000 0.336 389 F C 1.399 177.201 175.800 0.003 0.000 1.100 389 F CA -1.422 56.580 58.000 0.003 0.000 1.116 389 F CB -0.865 38.137 39.000 0.003 0.000 1.166 389 F HN 0.579 nan 8.300 nan 0.000 0.511 390 F N 1.252 121.203 119.950 0.003 0.000 2.036 390 F HA 0.194 4.721 4.527 -0.000 0.000 0.303 390 F C 2.157 177.958 175.800 0.002 0.000 1.294 390 F CA 2.452 60.453 58.000 0.002 0.000 1.210 390 F CB -1.216 37.785 39.000 0.002 0.000 0.937 390 F HN 0.911 nan 8.300 nan 0.000 0.538 391 G N -0.731 108.070 108.800 0.001 0.000 2.576 391 G HA2 0.320 4.280 3.960 -0.000 0.000 0.210 391 G HA3 0.320 4.280 3.960 -0.000 0.000 0.210 391 G C 0.576 175.477 174.900 0.001 0.000 1.143 391 G CA 0.741 45.842 45.100 0.001 0.000 0.819 391 G HN 0.712 nan 8.290 nan 0.000 0.534 392 V N 3.152 123.067 119.914 0.001 0.000 2.529 392 V HA 0.179 4.299 4.120 -0.000 0.000 0.292 392 V C 1.008 177.103 176.094 0.001 0.000 1.028 392 V CA -0.297 62.004 62.300 0.001 0.000 1.074 392 V CB 0.108 31.932 31.823 0.001 0.000 0.958 392 V HN 0.250 nan 8.190 nan 0.000 0.481 393 T N 4.681 119.236 114.554 0.001 0.000 2.652 393 T HA 0.058 4.408 4.350 -0.000 0.000 0.345 393 T C 1.485 176.186 174.700 0.001 0.000 1.051 393 T CA -0.202 61.899 62.100 0.001 0.000 1.021 393 T CB 0.435 69.304 68.868 0.000 0.000 1.141 393 T HN 0.620 nan 8.240 nan 0.000 0.518 394 R N 0.267 120.768 120.500 0.001 0.000 2.091 394 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 394 R C 2.532 178.833 176.300 0.001 0.000 1.136 394 R CA 1.250 57.351 56.100 0.001 0.000 0.959 394 R CB -0.192 30.108 30.300 0.001 0.000 0.856 394 R HN 0.549 nan 8.270 nan 0.000 0.437 395 E N 0.196 120.397 120.200 0.001 0.000 2.130 395 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 395 E C 1.923 178.523 176.600 0.000 0.000 0.998 395 E CA 1.228 57.628 56.400 0.000 0.000 0.806 395 E CB -0.123 29.576 29.700 -0.000 0.000 0.738 395 E HN 0.282 nan 8.360 nan 0.000 0.459 396 R N -0.108 120.392 120.500 0.001 0.000 2.200 396 R HA 0.097 4.437 4.340 -0.000 0.000 0.208 396 R C 2.459 178.760 176.300 0.002 0.000 1.033 396 R CA 0.223 56.324 56.100 0.001 0.000 1.000 396 R CB -0.072 30.228 30.300 0.001 0.000 0.906 396 R HN 0.213 nan 8.270 nan 0.000 0.462 397 I N 0.455 121.027 120.570 0.003 0.000 2.110 397 I HA -0.284 3.886 4.170 -0.000 0.000 0.236 397 I C 2.801 178.921 176.117 0.005 0.000 1.068 397 I CA 1.122 62.424 61.300 0.004 0.000 1.333 397 I CB -0.437 37.565 38.000 0.004 0.000 1.054 397 I HN 0.063 nan 8.210 nan 0.000 0.402 398 R N 0.956 121.458 120.500 0.004 0.000 2.117 398 R HA -0.231 4.109 4.340 -0.000 0.000 0.243 398 R C 2.215 178.517 176.300 0.004 0.000 1.143 398 R CA 1.701 57.803 56.100 0.004 0.000 0.968 398 R CB -0.477 29.825 30.300 0.003 0.000 0.863 398 R HN 0.415 nan 8.270 nan 0.000 0.444 399 Q N 0.813 120.614 119.800 0.002 0.000 2.014 399 Q HA -0.144 4.196 4.340 -0.000 0.000 0.207 399 Q C 2.219 178.220 176.000 0.002 0.000 0.993 399 Q CA 2.078 57.882 55.803 0.001 0.000 0.850 399 Q CB -0.277 28.461 28.738 -0.000 0.000 0.916 399 Q HN 0.490 nan 8.270 nan 0.000 0.417 400 I N 0.059 120.631 120.570 0.004 0.000 2.584 400 I HA -0.147 4.023 4.170 -0.000 0.000 0.255 400 I C 2.398 178.521 176.117 0.010 0.000 1.145 400 I CA 0.668 61.971 61.300 0.005 0.000 1.462 400 I CB -0.304 37.699 38.000 0.005 0.000 1.102 400 I HN 0.297 nan 8.210 nan 0.000 0.433 401 E N 2.069 122.275 120.200 0.011 0.000 2.012 401 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 401 E C 1.847 178.457 176.600 0.018 0.000 1.007 401 E CA 1.904 58.313 56.400 0.015 0.000 0.816 401 E CB -0.039 29.669 29.700 0.013 0.000 0.762 401 E HN 0.365 nan 8.360 nan 0.000 0.451 402 N N -0.015 118.693 118.700 0.014 0.000 2.381 402 N HA -0.093 4.647 4.740 -0.000 0.000 0.182 402 N C 1.478 176.996 175.510 0.013 0.000 1.025 402 N CA 0.720 53.779 53.050 0.014 0.000 0.888 402 N CB 0.037 38.529 38.487 0.008 0.000 0.965 402 N HN 0.142 nan 8.380 nan 0.000 0.438 403 K N 0.741 121.147 120.400 0.010 0.000 2.211 403 K HA 0.199 4.519 4.320 -0.000 0.000 0.201 403 K C 1.795 178.406 176.600 0.018 0.000 1.052 403 K CA 0.299 56.591 56.287 0.007 0.000 0.973 403 K CB 0.052 32.552 32.500 0.001 0.000 0.766 403 K HN 0.057 nan 8.250 nan 0.000 0.466 404 A N 0.811 123.644 122.820 0.021 0.000 1.930 404 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 404 A C 2.059 179.674 177.584 0.052 0.000 1.176 404 A CA 0.764 52.818 52.037 0.028 0.000 0.632 404 A CB -0.335 18.678 19.000 0.021 0.000 0.819 404 A HN 0.099 nan 8.150 nan 0.000 0.445 405 L N -0.087 121.165 121.223 0.049 0.000 2.131 405 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 405 L C 2.611 179.532 176.870 0.085 0.000 1.092 405 L CA 1.569 56.447 54.840 0.062 0.000 0.759 405 L CB -0.399 41.689 42.059 0.048 0.000 0.903 405 L HN 0.314 nan 8.230 nan 0.000 0.435 406 R N -1.308 119.237 120.500 0.076 0.000 2.112 406 R HA -0.028 4.312 4.340 -0.000 0.000 0.216 406 R C 2.157 178.545 176.300 0.147 0.000 1.080 406 R CA 0.417 56.574 56.100 0.095 0.000 0.996 406 R CB -0.109 30.210 30.300 0.031 0.000 0.902 406 R HN 0.118 nan 8.270 nan 0.000 0.449 407 K N 0.914 121.384 120.400 0.117 0.000 2.148 407 K HA 0.010 4.330 4.320 -0.000 0.000 0.204 407 K C 1.991 178.763 176.600 0.287 0.000 1.050 407 K CA 0.776 57.151 56.287 0.147 0.000 0.942 407 K CB -0.134 32.400 32.500 0.057 0.000 0.724 407 K HN 0.032 nan 8.250 nan 0.000 0.446 408 L N 0.868 122.248 121.223 0.261 0.000 2.056 408 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 408 L C 2.190 179.211 176.870 0.252 0.000 1.078 408 L CA 1.812 56.890 54.840 0.398 0.000 0.749 408 L CB -0.768 41.418 42.059 0.213 0.000 0.901 408 L HN 0.334 nan 8.230 nan 0.000 0.433 409 K N -1.329 119.173 120.400 0.170 0.000 2.103 409 K HA -0.206 4.114 4.320 -0.000 0.000 0.204 409 K C 2.074 178.721 176.600 0.079 0.000 1.052 409 K CA 1.315 57.655 56.287 0.088 0.000 0.945 409 K CB -0.524 32.057 32.500 0.134 0.000 0.722 409 K HN 0.019 nan 8.250 nan 0.000 0.443 410 Y N 2.059 122.388 120.300 0.047 0.000 2.457 410 Y HA -0.084 4.466 4.550 -0.000 0.000 0.292 410 Y C 2.408 178.340 175.900 0.053 0.000 1.125 410 Y CA 1.190 59.312 58.100 0.037 0.000 1.254 410 Y CB -0.002 38.487 38.460 0.049 0.000 1.012 410 Y HN 0.397 nan 8.280 nan 0.000 0.555 411 H N -2.210 116.898 119.070 0.065 0.000 2.497 411 H HA 0.048 4.604 4.556 -0.000 0.000 0.282 411 H C 1.132 176.435 175.328 -0.041 0.000 1.003 411 H CA 1.080 57.134 56.048 0.010 0.000 1.307 411 H CB 0.014 29.792 29.762 0.027 0.000 1.437 411 H HN 0.167 nan 8.280 nan 0.000 0.544 412 E N 1.199 120.980 120.200 -0.698 0.000 2.418 412 E HA -0.013 4.337 4.350 -0.000 0.000 0.197 412 E C 2.037 178.450 176.600 -0.312 0.000 1.026 412 E CA 0.372 56.450 56.400 -0.537 0.000 0.862 412 E CB 0.144 29.581 29.700 -0.437 0.000 0.799 412 E HN 0.446 nan 8.360 nan 0.000 0.518 413 S N 0.423 115.941 115.700 -0.305 0.000 2.395 413 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 413 S C 1.763 176.210 174.600 -0.256 0.000 1.027 413 S CA 0.377 58.376 58.200 -0.334 0.000 0.965 413 S CB 0.236 63.070 63.200 -0.610 0.000 0.812 413 S HN 0.248 nan 8.310 nan 0.000 0.482 414 R N 1.305 121.684 120.500 -0.201 0.000 2.089 414 R HA 0.011 4.351 4.340 -0.000 0.000 0.222 414 R C 0.653 176.892 176.300 -0.101 0.000 1.151 414 R CA 1.082 57.113 56.100 -0.115 0.000 0.908 414 R CB -1.514 28.763 30.300 -0.040 0.000 0.813 414 R HN 0.172 nan 8.270 nan 0.000 0.440 415 T N 3.837 118.336 114.554 -0.093 0.000 3.781 415 T HA 0.118 4.468 4.350 -0.000 0.000 0.286 415 T C 0.168 174.794 174.700 -0.124 0.000 1.277 415 T CA -0.144 61.906 62.100 -0.083 0.000 1.136 415 T CB -0.060 68.780 68.868 -0.047 0.000 1.202 415 T HN 0.026 nan 8.240 nan 0.000 0.884 416 R N 3.024 123.449 120.500 -0.125 0.000 2.586 416 R HA 0.061 4.401 4.340 -0.000 0.000 0.346 416 R C 0.950 177.172 176.300 -0.130 0.000 1.044 416 R CA 0.447 56.459 56.100 -0.145 0.000 1.004 416 R CB -0.015 30.206 30.300 -0.132 0.000 0.968 416 R HN 0.623 nan 8.270 nan 0.000 0.438 417 K N 1.327 121.640 120.400 -0.145 0.000 2.443 417 K HA 0.084 4.404 4.320 -0.000 0.000 0.200 417 K C 1.285 177.801 176.600 -0.140 0.000 1.278 417 K CA 0.079 56.294 56.287 -0.120 0.000 0.925 417 K CB 0.351 32.793 32.500 -0.096 0.000 1.225 417 K HN 0.082 nan 8.250 nan 0.000 0.514 418 L N 1.125 122.242 121.223 -0.176 0.000 2.202 418 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 418 L C 2.107 178.776 176.870 -0.335 0.000 1.083 418 L CA 1.112 55.834 54.840 -0.197 0.000 0.790 418 L CB -0.624 41.335 42.059 -0.167 0.000 0.942 418 L HN 0.025 nan 8.230 nan 0.000 0.452 419 R N 1.496 121.764 120.500 -0.387 0.000 2.191 419 R HA -0.277 4.063 4.340 -0.000 0.000 0.248 419 R C 0.490 176.289 176.300 -0.835 0.000 1.127 419 R CA 1.880 57.617 56.100 -0.605 0.000 0.943 419 R CB -1.567 28.513 30.300 -0.366 0.000 0.891 419 R HN 0.324 nan 8.270 nan 0.000 0.439 420 D N 0.371 120.515 120.400 -0.425 0.000 2.380 420 D HA -0.008 4.632 4.640 -0.000 0.000 0.270 420 D C -0.620 175.540 176.300 -0.233 0.000 1.363 420 D CA 0.109 53.947 54.000 -0.270 0.000 1.057 420 D CB -0.471 40.256 40.800 -0.122 0.000 1.096 420 D HN 0.209 nan 8.370 nan 0.000 0.524 421 F N 3.456 123.396 119.950 -0.016 0.000 2.433 421 F HA -0.116 4.411 4.527 -0.000 0.000 0.398 421 F C 1.564 177.359 175.800 -0.009 0.000 1.002 421 F CA -0.149 57.844 58.000 -0.012 0.000 1.053 421 F CB 0.181 39.175 39.000 -0.009 0.000 0.928 421 F HN 0.398 nan 8.300 nan 0.000 0.529 422 L N 1.245 122.538 121.223 0.117 0.000 2.447 422 L HA -0.110 4.230 4.340 -0.000 0.000 0.225 422 L C 0.640 177.566 176.870 0.093 0.000 1.148 422 L CA 1.004 55.888 54.840 0.073 0.000 0.808 422 L CB -0.607 41.477 42.059 0.042 0.000 0.928 422 L HN 0.646 nan 8.230 nan 0.000 0.448 423 D N 0.000 120.487 120.400 0.145 0.000 6.856 423 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 423 D CA 0.000 54.060 54.000 0.100 0.000 0.868 423 D CB 0.000 40.842 40.800 0.070 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683