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 2be5_1_P 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 0.000 176.597 176.600 -0.005 0.000 0.988 74 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 74 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 75 I N 1.945 122.513 120.570 -0.005 0.000 2.336 75 I HA 0.099 4.269 4.170 -0.000 0.000 0.292 75 I C 1.544 177.653 176.117 -0.012 0.000 0.991 75 I CA 0.203 61.502 61.300 -0.002 0.000 1.227 75 I CB 1.849 39.852 38.000 0.005 0.000 1.366 75 I HN 0.530 nan 8.210 nan 0.000 0.466 76 S N 3.665 119.357 115.700 -0.014 0.000 2.353 76 S HA -0.238 4.232 4.470 -0.000 0.000 0.222 76 S C 2.177 176.749 174.600 -0.047 0.000 1.035 76 S CA 2.603 60.786 58.200 -0.029 0.000 1.025 76 S CB -0.181 63.006 63.200 -0.022 0.000 0.902 76 S HN 0.907 nan 8.310 nan 0.000 0.440 77 T N 1.261 115.791 114.554 -0.039 0.000 2.565 77 T HA -0.222 4.128 4.350 -0.000 0.000 0.265 77 T C 2.092 176.750 174.700 -0.069 0.000 1.082 77 T CA 3.400 65.458 62.100 -0.070 0.000 1.173 77 T CB -1.387 67.461 68.868 -0.034 0.000 0.864 77 T HN 0.703 nan 8.240 nan 0.000 0.425 78 S N 1.197 116.873 115.700 -0.041 0.000 2.374 78 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 78 S C 2.085 176.647 174.600 -0.063 0.000 1.037 78 S CA 2.027 60.203 58.200 -0.040 0.000 1.024 78 S CB -1.147 62.041 63.200 -0.021 0.000 0.861 78 S HN 0.774 nan 8.310 nan 0.000 0.456 79 D N 2.593 122.952 120.400 -0.068 0.000 2.078 79 D HA -0.038 4.602 4.640 -0.000 0.000 0.193 79 D C -0.681 175.524 176.300 -0.158 0.000 0.990 79 D CA 1.467 55.415 54.000 -0.086 0.000 0.827 79 D CB -1.316 39.441 40.800 -0.072 0.000 0.975 79 D HN 0.283 nan 8.370 nan 0.000 0.451 80 P HA -0.099 nan 4.420 nan 0.000 0.215 80 P C 2.043 179.102 177.300 -0.401 0.000 1.157 80 P CA 0.824 63.668 63.100 -0.427 0.000 0.868 80 P CB -0.044 31.467 31.700 -0.315 0.000 0.788 81 V N 0.185 120.051 119.914 -0.080 0.000 2.231 81 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 81 V C 2.649 178.725 176.094 -0.031 0.000 1.058 81 V CA 2.045 64.383 62.300 0.064 0.000 1.022 81 V CB -1.005 30.818 31.823 -0.000 0.000 0.640 81 V HN 0.087 nan 8.190 nan 0.000 0.445 82 R N -0.807 119.610 120.500 -0.138 0.000 2.083 82 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 82 R C 2.523 178.707 176.300 -0.193 0.000 1.137 82 R CA 1.854 57.787 56.100 -0.278 0.000 0.951 82 R CB -0.365 29.831 30.300 -0.173 0.000 0.851 82 R HN 0.530 nan 8.270 nan 0.000 0.434 83 Q N -0.055 119.649 119.800 -0.160 0.000 1.985 83 Q HA -0.223 4.117 4.340 -0.000 0.000 0.207 83 Q C 2.016 177.954 176.000 -0.103 0.000 0.996 83 Q CA 2.263 57.963 55.803 -0.172 0.000 0.851 83 Q CB -0.372 28.131 28.738 -0.392 0.000 0.921 83 Q HN 0.503 nan 8.270 nan 0.000 0.418 84 Y N -0.459 119.829 120.300 -0.019 0.000 2.365 84 Y HA -0.001 4.549 4.550 -0.000 0.000 0.293 84 Y C 2.274 178.168 175.900 -0.009 0.000 1.119 84 Y CA 0.108 58.202 58.100 -0.009 0.000 1.203 84 Y CB -0.724 37.722 38.460 -0.023 0.000 1.026 84 Y HN -0.002 nan 8.280 nan 0.000 0.549 85 L N -0.059 121.278 121.223 0.190 0.000 2.131 85 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 85 L C 2.333 179.233 176.870 0.049 0.000 1.092 85 L CA 1.827 56.703 54.840 0.061 0.000 0.759 85 L CB -0.935 41.103 42.059 -0.035 0.000 0.903 85 L HN 0.396 nan 8.230 nan 0.000 0.435 86 H N 0.234 119.336 119.070 0.054 0.000 2.357 86 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 86 H C 2.185 177.535 175.328 0.036 0.000 1.082 86 H CA 1.331 57.397 56.048 0.030 0.000 1.342 86 H CB 0.087 29.854 29.762 0.008 0.000 1.389 86 H HN 0.370 nan 8.280 nan 0.000 0.511 87 E N 0.084 120.393 120.200 0.180 0.000 2.106 87 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 87 E C 2.307 178.971 176.600 0.105 0.000 0.984 87 E CA 0.878 57.350 56.400 0.120 0.000 0.806 87 E CB -0.046 29.717 29.700 0.105 0.000 0.750 87 E HN 0.377 nan 8.360 nan 0.000 0.458 88 I N 0.446 121.080 120.570 0.107 0.000 2.315 88 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 88 I C 2.443 178.603 176.117 0.071 0.000 1.117 88 I CA 1.164 62.511 61.300 0.079 0.000 1.404 88 I CB -0.481 37.558 38.000 0.064 0.000 1.071 88 I HN 0.145 nan 8.210 nan 0.000 0.419 89 G N -0.097 108.755 108.800 0.087 0.000 2.450 89 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 89 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 89 G C 1.643 176.586 174.900 0.071 0.000 1.130 89 G CA 0.504 45.654 45.100 0.084 0.000 0.760 89 G HN 0.419 nan 8.290 nan 0.000 0.557 90 Q N -0.806 119.038 119.800 0.073 0.000 2.376 90 Q HA 0.140 4.480 4.340 -0.000 0.000 0.206 90 Q C 0.475 176.502 176.000 0.046 0.000 0.921 90 Q CA 0.631 56.465 55.803 0.052 0.000 0.911 90 Q CB 0.944 29.710 28.738 0.047 0.000 1.032 90 Q HN 0.481 nan 8.270 nan 0.000 0.510 91 V N -0.965 118.982 119.914 0.055 0.000 2.554 91 V HA 0.394 4.514 4.120 -0.000 0.000 0.258 91 V C -2.953 173.166 176.094 0.043 0.000 0.919 91 V CA -2.121 60.207 62.300 0.047 0.000 0.910 91 V CB 0.412 32.274 31.823 0.064 0.000 1.100 91 V HN -0.095 nan 8.190 nan 0.000 0.491 92 P HA 0.479 nan 4.420 nan 0.000 0.276 92 P C -0.290 177.022 177.300 0.020 0.000 1.244 92 P CA -0.367 62.751 63.100 0.031 0.000 0.801 92 P CB 1.155 32.873 31.700 0.030 0.000 1.006 93 L N 1.790 123.023 121.223 0.016 0.000 2.305 93 L HA 0.296 4.636 4.340 -0.000 0.000 0.281 93 L C 0.871 177.748 176.870 0.010 0.000 1.085 93 L CA -0.925 53.917 54.840 0.004 0.000 0.813 93 L CB 0.453 42.507 42.059 -0.008 0.000 1.157 93 L HN 0.328 nan 8.230 nan 0.000 0.436 94 L N 2.465 123.692 121.223 0.007 0.000 2.483 94 L HA -0.032 4.308 4.340 -0.000 0.000 0.275 94 L C 1.544 178.427 176.870 0.022 0.000 1.220 94 L CA 0.556 55.405 54.840 0.014 0.000 0.833 94 L CB 0.998 43.063 42.059 0.010 0.000 1.102 94 L HN 0.685 nan 8.230 nan 0.000 0.490 95 T N 3.766 118.337 114.554 0.029 0.000 2.597 95 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 95 T C 1.403 176.132 174.700 0.048 0.000 1.053 95 T CA 2.522 64.646 62.100 0.040 0.000 1.165 95 T CB -0.215 68.677 68.868 0.040 0.000 0.863 95 T HN 0.525 nan 8.240 nan 0.000 0.427 96 L N -0.512 120.737 121.223 0.044 0.000 2.379 96 L HA 0.180 4.520 4.340 -0.000 0.000 0.190 96 L C 2.704 179.604 176.870 0.049 0.000 1.111 96 L CA 0.073 54.946 54.840 0.055 0.000 0.820 96 L CB -0.611 41.478 42.059 0.050 0.000 1.046 96 L HN -0.076 nan 8.230 nan 0.000 0.485 97 E N 1.407 121.627 120.200 0.033 0.000 2.037 97 E HA -0.297 4.053 4.350 -0.000 0.000 0.214 97 E C 1.937 178.544 176.600 0.011 0.000 1.041 97 E CA 1.874 58.288 56.400 0.022 0.000 0.872 97 E CB -0.561 29.145 29.700 0.010 0.000 0.785 97 E HN 0.439 nan 8.360 nan 0.000 0.476 98 E N 0.516 120.715 120.200 -0.002 0.000 2.118 98 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 98 E C 2.140 178.724 176.600 -0.028 0.000 0.992 98 E CA 1.017 57.404 56.400 -0.023 0.000 0.804 98 E CB -0.056 29.627 29.700 -0.027 0.000 0.741 98 E HN 0.333 nan 8.360 nan 0.000 0.458 99 E N 0.153 120.348 120.200 -0.007 0.000 2.107 99 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 99 E C 2.250 178.869 176.600 0.031 0.000 0.982 99 E CA 0.714 57.105 56.400 -0.015 0.000 0.809 99 E CB 0.125 29.833 29.700 0.012 0.000 0.756 99 E HN 0.104 nan 8.360 nan 0.000 0.459 100 V N 1.480 121.437 119.914 0.072 0.000 2.295 100 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 100 V C 2.374 178.482 176.094 0.024 0.000 1.049 100 V CA 1.868 64.241 62.300 0.122 0.000 1.024 100 V CB -0.363 31.536 31.823 0.127 0.000 0.648 100 V HN 0.176 nan 8.190 nan 0.000 0.447 101 E N 0.557 120.751 120.200 -0.010 0.000 2.021 101 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 101 E C 2.038 178.576 176.600 -0.104 0.000 1.015 101 E CA 1.893 58.261 56.400 -0.054 0.000 0.824 101 E CB -0.661 29.009 29.700 -0.049 0.000 0.762 101 E HN 0.512 nan 8.360 nan 0.000 0.454 102 L N 0.084 121.249 121.223 -0.097 0.000 1.990 102 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 102 L C 2.582 179.365 176.870 -0.145 0.000 1.072 102 L CA 1.606 56.377 54.840 -0.115 0.000 0.755 102 L CB -0.827 41.161 42.059 -0.117 0.000 0.889 102 L HN 0.204 nan 8.230 nan 0.000 0.432 103 A N 0.156 122.901 122.820 -0.126 0.000 1.869 103 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 103 A C 2.453 179.760 177.584 -0.461 0.000 1.203 103 A CA 2.382 54.346 52.037 -0.121 0.000 0.638 103 A CB -0.834 18.251 19.000 0.142 0.000 0.831 103 A HN 0.412 nan 8.150 nan 0.000 0.450 104 R N -0.148 119.912 120.500 -0.734 0.000 2.119 104 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 104 R C 2.109 178.132 176.300 -0.462 0.000 1.146 104 R CA 2.072 57.581 56.100 -0.986 0.000 0.962 104 R CB -0.265 29.728 30.300 -0.512 0.000 0.863 104 R HN 0.584 nan 8.270 nan 0.000 0.442 105 K N -0.214 120.021 120.400 -0.275 0.000 2.103 105 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 105 K C 2.089 178.610 176.600 -0.131 0.000 1.052 105 K CA 1.344 57.533 56.287 -0.163 0.000 0.945 105 K CB 0.010 32.441 32.500 -0.114 0.000 0.722 105 K HN 0.070 nan 8.250 nan 0.000 0.443 106 V N 2.128 121.961 119.914 -0.135 0.000 2.255 106 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 106 V C 2.242 178.298 176.094 -0.064 0.000 1.051 106 V CA 1.763 64.019 62.300 -0.073 0.000 1.018 106 V CB -0.448 31.351 31.823 -0.040 0.000 0.641 106 V HN 0.319 nan 8.190 nan 0.000 0.445 107 E N -0.127 120.004 120.200 -0.114 0.000 2.051 107 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 107 E C 2.307 178.883 176.600 -0.041 0.000 0.991 107 E CA 1.353 57.716 56.400 -0.062 0.000 0.799 107 E CB -0.204 29.455 29.700 -0.068 0.000 0.748 107 E HN 0.566 nan 8.360 nan 0.000 0.449 108 E N 0.020 120.171 120.200 -0.082 0.000 2.209 108 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 108 E C 2.038 178.614 176.600 -0.040 0.000 0.993 108 E CA 0.950 57.311 56.400 -0.064 0.000 0.819 108 E CB -0.733 28.907 29.700 -0.099 0.000 0.745 108 E HN 0.376 nan 8.360 nan 0.000 0.477 109 G N 1.426 110.206 108.800 -0.033 0.000 2.433 109 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 109 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 109 G C 1.597 176.511 174.900 0.024 0.000 1.186 109 G CA 1.174 46.272 45.100 -0.004 0.000 0.779 109 G HN 0.291 nan 8.290 nan 0.000 0.543 110 M N 0.275 119.888 119.600 0.022 0.000 2.115 110 M HA -0.111 4.369 4.480 -0.000 0.000 0.258 110 M C 2.457 178.791 176.300 0.057 0.000 1.071 110 M CA 2.254 57.576 55.300 0.037 0.000 1.100 110 M CB -0.408 32.213 32.600 0.034 0.000 1.292 110 M HN 0.281 nan 8.290 nan 0.000 0.415 111 E N 0.056 120.292 120.200 0.060 0.000 2.187 111 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 111 E C 1.902 178.613 176.600 0.185 0.000 1.004 111 E CA 1.376 57.834 56.400 0.098 0.000 0.813 111 E CB -0.184 29.563 29.700 0.077 0.000 0.736 111 E HN 0.706 nan 8.360 nan 0.000 0.468 112 A N 1.058 123.977 122.820 0.165 0.000 1.840 112 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 112 A C 2.146 179.863 177.584 0.221 0.000 1.198 112 A CA 0.910 53.135 52.037 0.314 0.000 0.608 112 A CB -0.593 18.491 19.000 0.141 0.000 0.839 112 A HN 0.119 nan 8.150 nan 0.000 0.443 113 I N 0.113 120.750 120.570 0.112 0.000 2.194 113 I HA -0.351 3.819 4.170 -0.000 0.000 0.246 113 I C 2.444 178.586 176.117 0.042 0.000 1.093 113 I CA 1.852 63.190 61.300 0.063 0.000 1.355 113 I CB -0.310 37.715 38.000 0.041 0.000 1.046 113 I HN 0.301 nan 8.210 nan 0.000 0.413 114 K N 0.752 121.182 120.400 0.050 0.000 2.002 114 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 114 K C 2.129 178.722 176.600 -0.011 0.000 1.048 114 K CA 1.229 57.530 56.287 0.023 0.000 0.930 114 K CB -0.214 32.307 32.500 0.035 0.000 0.714 114 K HN 0.243 nan 8.250 nan 0.000 0.438 115 K N 0.965 121.362 120.400 -0.005 0.000 2.280 115 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 115 K C 2.131 178.603 176.600 -0.215 0.000 1.047 115 K CA 0.817 57.017 56.287 -0.146 0.000 0.942 115 K CB -0.096 32.231 32.500 -0.289 0.000 0.739 115 K HN 0.159 nan 8.250 nan 0.000 0.457 116 L N 0.514 121.673 121.223 -0.107 0.000 2.072 116 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 116 L C 2.317 179.129 176.870 -0.097 0.000 1.079 116 L CA 1.037 55.816 54.840 -0.101 0.000 0.752 116 L CB -0.283 41.766 42.059 -0.017 0.000 0.906 116 L HN 0.076 nan 8.230 nan 0.000 0.436 117 S N -0.384 115.278 115.700 -0.063 0.000 2.382 117 S HA -0.206 4.264 4.470 -0.000 0.000 0.228 117 S C 1.751 176.306 174.600 -0.075 0.000 1.027 117 S CA 1.273 59.441 58.200 -0.053 0.000 0.991 117 S CB -0.246 62.936 63.200 -0.030 0.000 0.823 117 S HN 0.444 nan 8.310 nan 0.000 0.469 118 E N 0.806 120.947 120.200 -0.098 0.000 2.051 118 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 118 E C 1.709 178.221 176.600 -0.147 0.000 0.991 118 E CA 1.294 57.627 56.400 -0.113 0.000 0.799 118 E CB -0.274 29.349 29.700 -0.129 0.000 0.748 118 E HN 0.568 nan 8.360 nan 0.000 0.449 119 I N -0.028 120.414 120.570 -0.214 0.000 3.603 119 I HA -0.040 4.130 4.170 -0.000 0.000 0.297 119 I C 1.581 177.604 176.117 -0.157 0.000 1.269 119 I CA 0.612 61.762 61.300 -0.250 0.000 1.361 119 I CB 0.354 38.059 38.000 -0.492 0.000 1.063 119 I HN -0.043 nan 8.210 nan 0.000 0.448 120 T N -0.221 114.263 114.554 -0.117 0.000 2.990 120 T HA 0.243 4.593 4.350 -0.000 0.000 0.249 120 T C 1.680 176.348 174.700 -0.053 0.000 1.039 120 T CA 0.657 62.713 62.100 -0.073 0.000 1.036 120 T CB 0.603 69.436 68.868 -0.058 0.000 0.994 120 T HN 0.485 nan 8.240 nan 0.000 0.489 121 G N 1.373 110.140 108.800 -0.056 0.000 2.184 121 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 121 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 121 G C -0.016 174.866 174.900 -0.029 0.000 0.975 121 G CA 0.203 45.279 45.100 -0.040 0.000 0.642 121 G HN 0.495 nan 8.290 nan 0.000 0.536 122 L N 1.982 123.186 121.223 -0.031 0.000 2.375 122 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 122 L C 0.246 177.105 176.870 -0.018 0.000 1.107 122 L CA -0.714 54.113 54.840 -0.021 0.000 0.806 122 L CB 0.646 42.692 42.059 -0.020 0.000 1.146 122 L HN 0.174 nan 8.230 nan 0.000 0.447 123 D N 5.946 126.339 120.400 -0.011 0.000 2.425 123 D HA 0.035 4.675 4.640 -0.000 0.000 0.247 123 D C -1.777 174.521 176.300 -0.004 0.000 1.147 123 D CA -0.829 53.167 54.000 -0.007 0.000 0.879 123 D CB 1.012 41.810 40.800 -0.003 0.000 1.179 123 D HN 0.420 nan 8.370 nan 0.000 0.456 124 P HA -0.180 nan 4.420 nan 0.000 0.220 124 P C 1.027 178.332 177.300 0.007 0.000 1.144 124 P CA 1.042 64.144 63.100 0.004 0.000 0.800 124 P CB 0.202 31.907 31.700 0.007 0.000 0.772 125 D N -1.205 119.199 120.400 0.006 0.000 2.149 125 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 125 D C 1.734 178.037 176.300 0.006 0.000 0.972 125 D CA 0.859 54.864 54.000 0.008 0.000 0.835 125 D CB -0.674 40.131 40.800 0.008 0.000 0.966 125 D HN 0.140 nan 8.370 nan 0.000 0.476 126 L N 0.920 122.145 121.223 0.003 0.000 2.068 126 L HA -0.060 4.280 4.340 -0.000 0.000 0.204 126 L C 2.539 179.410 176.870 0.002 0.000 1.076 126 L CA 0.757 55.598 54.840 0.002 0.000 0.753 126 L CB -0.411 41.647 42.059 -0.001 0.000 0.910 126 L HN 0.000 nan 8.230 nan 0.000 0.439 127 I N -0.474 120.097 120.570 0.001 0.000 2.335 127 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 127 I C 2.615 178.737 176.117 0.008 0.000 1.129 127 I CA 1.267 62.569 61.300 0.003 0.000 1.402 127 I CB -1.018 36.984 38.000 0.002 0.000 1.069 127 I HN 0.382 nan 8.210 nan 0.000 0.424 128 R N 0.727 121.233 120.500 0.010 0.000 2.090 128 R HA -0.119 4.221 4.340 -0.000 0.000 0.228 128 R C 2.025 178.332 176.300 0.011 0.000 1.110 128 R CA 0.987 57.094 56.100 0.012 0.000 0.973 128 R CB 0.158 30.466 30.300 0.013 0.000 0.869 128 R HN 0.207 nan 8.270 nan 0.000 0.440 129 E N 0.032 120.237 120.200 0.009 0.000 2.216 129 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 129 E C 1.942 178.548 176.600 0.009 0.000 0.988 129 E CA 0.695 57.101 56.400 0.009 0.000 0.834 129 E CB 0.225 29.930 29.700 0.008 0.000 0.772 129 E HN 0.185 nan 8.360 nan 0.000 0.479 130 V N 0.598 120.517 119.914 0.008 0.000 2.379 130 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 130 V C 2.459 178.558 176.094 0.009 0.000 1.044 130 V CA 0.966 63.270 62.300 0.007 0.000 1.036 130 V CB -0.334 31.492 31.823 0.004 0.000 0.664 130 V HN 0.051 nan 8.190 nan 0.000 0.453 131 V N -0.111 119.809 119.914 0.009 0.000 2.515 131 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 131 V C 2.703 178.805 176.094 0.013 0.000 1.058 131 V CA 1.605 63.912 62.300 0.012 0.000 1.064 131 V CB -0.744 31.087 31.823 0.014 0.000 0.675 131 V HN 0.446 nan 8.190 nan 0.000 0.461 132 R N 0.321 120.829 120.500 0.012 0.000 2.070 132 R HA -0.102 4.238 4.340 -0.000 0.000 0.233 132 R C 2.488 178.795 176.300 0.011 0.000 1.137 132 R CA 1.604 57.711 56.100 0.011 0.000 0.945 132 R CB -1.030 29.276 30.300 0.010 0.000 0.845 132 R HN 0.515 nan 8.270 nan 0.000 0.430 133 A N 2.049 124.876 122.820 0.012 0.000 1.892 133 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 133 A C 2.046 179.637 177.584 0.013 0.000 1.188 133 A CA 1.685 53.730 52.037 0.013 0.000 0.631 133 A CB -0.308 18.700 19.000 0.014 0.000 0.822 133 A HN 0.127 nan 8.150 nan 0.000 0.447 134 K N -0.776 119.632 120.400 0.014 0.000 2.211 134 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 134 K C 1.716 178.326 176.600 0.017 0.000 1.050 134 K CA 0.701 56.997 56.287 0.015 0.000 0.945 134 K CB -0.376 32.134 32.500 0.017 0.000 0.732 134 K HN 0.490 nan 8.250 nan 0.000 0.451 135 I N 0.901 121.481 120.570 0.016 0.000 2.927 135 I HA -0.084 4.086 4.170 -0.000 0.000 0.268 135 I C 1.622 177.744 176.117 0.010 0.000 1.153 135 I CA 0.671 61.981 61.300 0.017 0.000 1.459 135 I CB -0.139 37.874 38.000 0.021 0.000 1.149 135 I HN -0.044 nan 8.210 nan 0.000 0.443 136 L N -0.962 120.264 121.223 0.006 0.000 2.298 136 L HA 0.536 4.876 4.340 -0.000 0.000 0.209 136 L C 0.833 177.703 176.870 0.000 0.000 1.084 136 L CA 0.528 55.367 54.840 -0.001 0.000 0.816 136 L CB -1.091 40.967 42.059 -0.002 0.000 0.967 136 L HN 0.069 nan 8.230 nan 0.000 0.460 137 G N -1.248 107.555 108.800 0.006 0.000 2.556 137 G HA2 0.488 4.448 3.960 -0.000 0.000 0.294 137 G HA3 0.488 4.448 3.960 -0.000 0.000 0.294 137 G C -1.047 173.859 174.900 0.011 0.000 1.516 137 G CA -0.076 45.028 45.100 0.007 0.000 0.824 137 G HN 0.077 nan 8.290 nan 0.000 0.535 138 S N -0.264 115.442 115.700 0.009 0.000 2.602 138 S HA 0.459 4.929 4.470 -0.000 0.000 0.257 138 S C 2.273 176.884 174.600 0.018 0.000 1.250 138 S CA 0.301 58.507 58.200 0.011 0.000 0.986 138 S CB 0.607 63.810 63.200 0.005 0.000 1.040 138 S HN 1.584 nan 8.310 nan 0.000 0.562 139 A N 1.040 123.871 122.820 0.017 0.000 1.986 139 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 139 A C 2.110 179.722 177.584 0.046 0.000 1.171 139 A CA 2.030 54.086 52.037 0.031 0.000 0.640 139 A CB -0.888 18.124 19.000 0.019 0.000 0.811 139 A HN 0.814 nan 8.150 nan 0.000 0.451 140 R N -0.862 119.649 120.500 0.019 0.000 2.094 140 R HA -0.101 4.239 4.340 -0.000 0.000 0.239 140 R C 1.813 178.145 176.300 0.054 0.000 1.137 140 R CA 1.650 57.761 56.100 0.018 0.000 0.943 140 R CB -1.268 29.031 30.300 -0.002 0.000 0.850 140 R HN 0.257 nan 8.270 nan 0.000 0.433 141 V N 1.372 121.310 119.914 0.040 0.000 2.809 141 V HA -0.073 4.047 4.120 -0.000 0.000 0.256 141 V C 2.090 178.212 176.094 0.047 0.000 1.080 141 V CA 1.359 63.682 62.300 0.038 0.000 1.102 141 V CB -0.348 31.488 31.823 0.022 0.000 0.705 141 V HN 0.346 nan 8.190 nan 0.000 0.475 142 R N -1.282 119.253 120.500 0.058 0.000 2.140 142 R HA -0.014 4.326 4.340 -0.000 0.000 0.213 142 R C 2.257 178.596 176.300 0.065 0.000 1.059 142 R CA 1.004 57.134 56.100 0.050 0.000 1.000 142 R CB -0.529 29.797 30.300 0.044 0.000 0.910 142 R HN 0.619 nan 8.270 nan 0.000 0.455 143 H N 1.543 120.614 119.070 0.002 0.000 2.333 143 H HA 0.035 4.591 4.556 -0.000 0.000 0.302 143 H C 1.865 177.194 175.328 0.002 0.000 1.075 143 H CA 1.440 57.489 56.048 0.002 0.000 1.348 143 H CB 0.176 29.939 29.762 0.001 0.000 1.393 143 H HN 0.072 nan 8.280 nan 0.000 0.509 144 I N 0.639 121.334 120.570 0.207 0.000 2.206 144 I HA -0.091 4.079 4.170 -0.000 0.000 0.239 144 I C -0.270 175.863 176.117 0.027 0.000 1.078 144 I CA 0.374 61.751 61.300 0.129 0.000 1.367 144 I CB -1.407 36.673 38.000 0.134 0.000 1.078 144 I HN 0.230 nan 8.210 nan 0.000 0.413 145 P HA -0.135 nan 4.420 nan 0.000 0.210 145 P C 0.589 177.884 177.300 -0.008 0.000 1.185 145 P CA 1.214 64.321 63.100 0.010 0.000 0.924 145 P CB -0.279 31.430 31.700 0.015 0.000 0.786 146 G N -0.707 108.084 108.800 -0.015 0.000 2.327 146 G HA2 0.322 4.282 3.960 -0.000 0.000 0.302 146 G HA3 0.322 4.282 3.960 -0.000 0.000 0.302 146 G C 0.713 175.573 174.900 -0.067 0.000 1.113 146 G CA -0.481 44.602 45.100 -0.029 0.000 0.921 146 G HN 0.044 nan 8.290 nan 0.000 0.425 147 L N 1.193 122.368 121.223 -0.081 0.000 2.021 147 L HA -0.078 4.262 4.340 -0.000 0.000 0.244 147 L C 1.283 178.044 176.870 -0.181 0.000 1.094 147 L CA 1.435 56.193 54.840 -0.137 0.000 0.842 147 L CB -0.212 41.793 42.059 -0.091 0.000 0.921 147 L HN 0.409 nan 8.230 nan 0.000 0.435 148 K N -1.042 119.288 120.400 -0.116 0.000 2.767 148 K HA 0.174 4.494 4.320 -0.000 0.000 0.286 148 K C -0.295 176.277 176.600 -0.046 0.000 1.177 148 K CA 0.013 56.242 56.287 -0.096 0.000 1.078 148 K CB 1.328 33.757 32.500 -0.119 0.000 1.358 148 K HN 0.190 nan 8.250 nan 0.000 0.531 149 E N 0.224 120.406 120.200 -0.030 0.000 2.467 149 E HA 0.022 4.372 4.350 -0.000 0.000 0.213 149 E C -0.318 176.278 176.600 -0.007 0.000 0.823 149 E CA 0.188 56.578 56.400 -0.016 0.000 1.233 149 E CB 1.058 30.750 29.700 -0.014 0.000 1.233 149 E HN 0.279 nan 8.360 nan 0.000 0.585 150 T N 1.322 115.873 114.554 -0.005 0.000 2.762 150 T HA 0.325 4.675 4.350 -0.000 0.000 0.303 150 T C 0.064 174.772 174.700 0.012 0.000 0.977 150 T CA -0.512 61.590 62.100 0.004 0.000 0.961 150 T CB 0.011 68.883 68.868 0.006 0.000 0.944 150 T HN 0.050 nan 8.240 nan 0.000 0.481 151 L N 5.881 127.113 121.223 0.014 0.000 2.667 151 L HA 0.001 4.341 4.340 -0.000 0.000 0.278 151 L C 1.610 178.499 176.870 0.032 0.000 1.217 151 L CA -0.432 54.422 54.840 0.023 0.000 0.935 151 L CB 0.221 42.291 42.059 0.018 0.000 1.193 151 L HN 0.732 nan 8.230 nan 0.000 0.493 152 D N 3.884 124.314 120.400 0.051 0.000 2.192 152 D HA -0.191 4.449 4.640 -0.000 0.000 0.189 152 D C -0.691 175.630 176.300 0.035 0.000 1.007 152 D CA 2.009 56.045 54.000 0.059 0.000 0.859 152 D CB -0.817 40.033 40.800 0.084 0.000 0.936 152 D HN 0.512 nan 8.370 nan 0.000 0.447 153 P HA 0.043 nan 4.420 nan 0.000 0.201 153 P C 1.380 178.689 177.300 0.015 0.000 1.153 153 P CA 0.916 64.027 63.100 0.018 0.000 0.894 153 P CB 0.059 31.767 31.700 0.014 0.000 0.736 154 K N 0.221 120.629 120.400 0.013 0.000 2.049 154 K HA -0.203 4.117 4.320 -0.000 0.000 0.219 154 K C 1.983 178.589 176.600 0.010 0.000 1.056 154 K CA 2.965 59.258 56.287 0.011 0.000 0.946 154 K CB -1.598 30.909 32.500 0.010 0.000 0.723 154 K HN 0.005 nan 8.250 nan 0.000 0.453 155 T N 0.698 115.258 114.554 0.011 0.000 2.516 155 T HA -0.210 4.139 4.350 -0.000 0.000 0.261 155 T C 1.816 176.521 174.700 0.008 0.000 1.130 155 T CA 2.959 65.064 62.100 0.009 0.000 1.193 155 T CB -0.775 68.098 68.868 0.010 0.000 0.864 155 T HN 0.300 nan 8.240 nan 0.000 0.410 156 V N 1.002 120.922 119.914 0.010 0.000 2.380 156 V HA -0.181 3.939 4.120 -0.000 0.000 0.251 156 V C 2.345 178.443 176.094 0.007 0.000 1.063 156 V CA 1.806 64.112 62.300 0.009 0.000 1.055 156 V CB -0.869 30.961 31.823 0.012 0.000 0.657 156 V HN 0.280 nan 8.190 nan 0.000 0.455 157 E N 0.980 121.185 120.200 0.008 0.000 2.077 157 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 157 E C 2.193 178.796 176.600 0.005 0.000 0.989 157 E CA 1.811 58.215 56.400 0.007 0.000 0.800 157 E CB -0.488 29.217 29.700 0.008 0.000 0.746 157 E HN 0.862 nan 8.360 nan 0.000 0.452 158 E N 0.736 120.939 120.200 0.005 0.000 2.070 158 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 158 E C 2.294 178.894 176.600 0.001 0.000 1.004 158 E CA 1.396 57.797 56.400 0.003 0.000 0.805 158 E CB -0.452 29.249 29.700 0.002 0.000 0.744 158 E HN 0.279 nan 8.360 nan 0.000 0.451 159 I N 1.740 122.310 120.570 0.000 0.000 2.208 159 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 159 I C 1.950 178.064 176.117 -0.004 0.000 1.097 159 I CA 1.161 62.459 61.300 -0.003 0.000 1.363 159 I CB -0.408 37.591 38.000 -0.001 0.000 1.051 159 I HN 0.007 nan 8.210 nan 0.000 0.413 160 D N 0.562 120.961 120.400 -0.002 0.000 2.178 160 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 160 D C 2.280 178.577 176.300 -0.004 0.000 0.980 160 D CA 1.104 55.102 54.000 -0.004 0.000 0.842 160 D CB -0.185 40.616 40.800 0.001 0.000 0.948 160 D HN 0.494 nan 8.370 nan 0.000 0.472 161 Q N 0.409 120.209 119.800 -0.000 0.000 2.050 161 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 161 Q C 2.110 178.110 176.000 0.001 0.000 0.980 161 Q CA 0.946 56.750 55.803 0.002 0.000 0.840 161 Q CB 0.065 28.805 28.738 0.004 0.000 0.898 161 Q HN 0.243 nan 8.270 nan 0.000 0.424 162 K N 0.474 120.873 120.400 -0.002 0.000 2.147 162 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 162 K C 2.062 178.661 176.600 -0.002 0.000 1.049 162 K CA 0.845 57.132 56.287 -0.001 0.000 0.936 162 K CB -0.095 32.401 32.500 -0.006 0.000 0.722 162 K HN 0.198 nan 8.250 nan 0.000 0.446 163 L N 0.933 122.150 121.223 -0.011 0.000 2.131 163 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 163 L C 2.085 178.937 176.870 -0.030 0.000 1.092 163 L CA 1.365 56.191 54.840 -0.022 0.000 0.759 163 L CB -0.264 41.775 42.059 -0.035 0.000 0.903 163 L HN 0.132 nan 8.230 nan 0.000 0.435 164 K N -0.219 120.170 120.400 -0.018 0.000 2.062 164 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 164 K C 2.213 178.820 176.600 0.011 0.000 1.051 164 K CA 1.475 57.758 56.287 -0.007 0.000 0.941 164 K CB -0.191 32.313 32.500 0.007 0.000 0.719 164 K HN 0.199 nan 8.250 nan 0.000 0.440 165 S N 1.843 117.551 115.700 0.014 0.000 2.419 165 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 165 S C 0.835 175.456 174.600 0.036 0.000 1.019 165 S CA 0.642 58.855 58.200 0.022 0.000 0.982 165 S CB -0.650 62.562 63.200 0.020 0.000 0.789 165 S HN 0.171 nan 8.310 nan 0.000 0.490 166 L N 3.260 124.513 121.223 0.050 0.000 2.700 166 L HA 0.109 4.449 4.340 -0.000 0.000 0.272 166 L C -2.127 174.765 176.870 0.037 0.000 1.176 166 L CA -1.365 53.535 54.840 0.100 0.000 0.961 166 L CB -0.596 41.542 42.059 0.132 0.000 1.249 166 L HN 0.034 nan 8.230 nan 0.000 0.487 167 P HA -0.025 nan 4.420 nan 0.000 0.278 167 P C 0.622 177.886 177.300 -0.060 0.000 1.270 167 P CA -0.268 62.800 63.100 -0.053 0.000 0.800 167 P CB 0.505 32.151 31.700 -0.090 0.000 1.142 168 K N -0.051 120.329 120.400 -0.033 0.000 2.163 168 K HA -0.284 4.036 4.320 -0.000 0.000 0.210 168 K C 1.678 178.279 176.600 0.003 0.000 1.048 168 K CA 2.167 58.455 56.287 0.002 0.000 0.928 168 K CB -0.381 32.114 32.500 -0.007 0.000 0.716 168 K HN 0.472 nan 8.250 nan 0.000 0.459 169 E N -0.214 119.926 120.200 -0.099 0.000 2.006 169 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 169 E C 2.006 178.645 176.600 0.064 0.000 0.993 169 E CA 1.392 57.737 56.400 -0.091 0.000 0.808 169 E CB -0.357 29.156 29.700 -0.310 0.000 0.764 169 E HN 0.426 nan 8.360 nan 0.000 0.449 170 H N 0.078 119.198 119.070 0.083 0.000 2.482 170 H HA 0.145 4.701 4.556 -0.000 0.000 0.286 170 H C 1.797 177.201 175.328 0.127 0.000 1.017 170 H CA 1.074 57.149 56.048 0.046 0.000 1.322 170 H CB -0.097 29.611 29.762 -0.090 0.000 1.426 170 H HN 0.005 nan 8.280 nan 0.000 0.546 171 K N 2.091 122.584 120.400 0.155 0.000 2.103 171 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 171 K C 2.334 178.994 176.600 0.100 0.000 1.048 171 K CA 1.171 57.495 56.287 0.062 0.000 0.930 171 K CB -0.050 32.500 32.500 0.084 0.000 0.716 171 K HN 0.169 nan 8.250 nan 0.000 0.444 172 R N -0.878 119.769 120.500 0.245 0.000 2.096 172 R HA -0.225 4.115 4.340 -0.000 0.000 0.240 172 R C 1.836 178.229 176.300 0.154 0.000 1.139 172 R CA 2.039 58.279 56.100 0.233 0.000 0.952 172 R CB -0.530 29.864 30.300 0.158 0.000 0.854 172 R HN 0.296 nan 8.270 nan 0.000 0.436 173 Y N 0.818 121.152 120.300 0.057 0.000 2.224 173 Y HA -0.209 4.341 4.550 -0.000 0.000 0.289 173 Y C 2.297 178.196 175.900 -0.002 0.000 1.146 173 Y CA 1.280 59.400 58.100 0.034 0.000 1.182 173 Y CB -0.388 38.096 38.460 0.039 0.000 0.983 173 Y HN 0.122 nan 8.280 nan 0.000 0.524 174 L N -0.555 120.729 121.223 0.100 0.000 1.970 174 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 174 L C 2.440 179.273 176.870 -0.061 0.000 1.071 174 L CA 1.876 56.688 54.840 -0.047 0.000 0.751 174 L CB -0.594 41.346 42.059 -0.200 0.000 0.889 174 L HN 0.357 nan 8.230 nan 0.000 0.432 175 H N -0.189 118.911 119.070 0.050 0.000 2.422 175 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 175 H C 2.297 177.624 175.328 -0.000 0.000 1.098 175 H CA 1.820 57.880 56.048 0.020 0.000 1.315 175 H CB -0.225 29.544 29.762 0.012 0.000 1.382 175 H HN 0.447 nan 8.280 nan 0.000 0.523 176 I N 0.433 121.057 120.570 0.090 0.000 2.233 176 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 176 I C 2.834 178.957 176.117 0.011 0.000 1.093 176 I CA 0.824 62.131 61.300 0.011 0.000 1.380 176 I CB -0.320 37.634 38.000 -0.078 0.000 1.067 176 I HN 0.136 nan 8.210 nan 0.000 0.413 177 A N 1.130 123.966 122.820 0.027 0.000 1.892 177 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 177 A C 2.432 180.030 177.584 0.022 0.000 1.188 177 A CA 1.699 53.751 52.037 0.026 0.000 0.631 177 A CB -0.635 18.388 19.000 0.038 0.000 0.822 177 A HN 0.301 nan 8.150 nan 0.000 0.447 178 R N -0.482 120.036 120.500 0.030 0.000 2.070 178 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 178 R C 2.073 178.390 176.300 0.029 0.000 1.137 178 R CA 1.448 57.567 56.100 0.032 0.000 0.945 178 R CB -0.570 29.757 30.300 0.045 0.000 0.845 178 R HN 0.627 nan 8.270 nan 0.000 0.430 179 E N -0.044 120.174 120.200 0.030 0.000 2.118 179 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 179 E C 2.063 178.663 176.600 -0.000 0.000 0.992 179 E CA 1.410 57.819 56.400 0.015 0.000 0.804 179 E CB -0.290 29.413 29.700 0.005 0.000 0.741 179 E HN 0.509 nan 8.360 nan 0.000 0.458 180 G N 1.581 110.377 108.800 -0.007 0.000 2.404 180 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 180 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 180 G C 1.498 176.394 174.900 -0.007 0.000 1.174 180 G CA 0.273 45.360 45.100 -0.021 0.000 0.780 180 G HN 0.132 nan 8.290 nan 0.000 0.537 181 E N 0.746 120.950 120.200 0.007 0.000 2.097 181 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 181 E C 2.941 179.554 176.600 0.022 0.000 1.000 181 E CA 1.138 57.546 56.400 0.013 0.000 0.804 181 E CB -0.324 29.386 29.700 0.016 0.000 0.740 181 E HN 0.339 nan 8.360 nan 0.000 0.454 182 A N 1.411 124.253 122.820 0.035 0.000 1.865 182 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 182 A C 2.458 180.109 177.584 0.112 0.000 1.191 182 A CA 2.389 54.472 52.037 0.077 0.000 0.623 182 A CB -0.802 18.244 19.000 0.076 0.000 0.826 182 A HN 0.311 nan 8.150 nan 0.000 0.444 183 A N -0.318 122.529 122.820 0.046 0.000 1.940 183 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 183 A C 2.242 179.837 177.584 0.018 0.000 1.176 183 A CA 1.940 53.985 52.037 0.013 0.000 0.631 183 A CB -0.586 18.386 19.000 -0.048 0.000 0.814 183 A HN 0.621 nan 8.150 nan 0.000 0.446 184 R N -0.502 119.999 120.500 0.003 0.000 2.109 184 R HA -0.201 4.139 4.340 -0.000 0.000 0.227 184 R C 2.282 178.579 176.300 -0.005 0.000 1.132 184 R CA 1.966 58.057 56.100 -0.015 0.000 0.907 184 R CB -0.689 29.609 30.300 -0.003 0.000 0.825 184 R HN 0.624 nan 8.270 nan 0.000 0.432 185 Q N -0.648 119.151 119.800 -0.000 0.000 2.197 185 Q HA -0.246 4.094 4.340 -0.000 0.000 0.211 185 Q C 2.204 178.172 176.000 -0.052 0.000 0.993 185 Q CA 1.751 57.534 55.803 -0.034 0.000 0.883 185 Q CB -0.306 28.394 28.738 -0.063 0.000 0.916 185 Q HN 0.574 nan 8.270 nan 0.000 0.418 186 H N 0.081 119.130 119.070 -0.035 0.000 2.353 186 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 186 H C 2.145 177.437 175.328 -0.059 0.000 1.090 186 H CA 1.006 57.032 56.048 -0.037 0.000 1.327 186 H CB -0.100 29.638 29.762 -0.040 0.000 1.383 186 H HN 0.231 nan 8.280 nan 0.000 0.508 187 L N 0.476 121.713 121.223 0.025 0.000 2.131 187 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 187 L C 2.320 179.142 176.870 -0.080 0.000 1.092 187 L CA 0.708 55.486 54.840 -0.104 0.000 0.759 187 L CB -0.174 41.716 42.059 -0.281 0.000 0.903 187 L HN 0.199 nan 8.230 nan 0.000 0.435 188 I N -0.630 119.918 120.570 -0.037 0.000 2.252 188 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 188 I C 2.277 178.404 176.117 0.017 0.000 1.102 188 I CA 1.223 62.527 61.300 0.006 0.000 1.385 188 I CB -0.406 37.600 38.000 0.010 0.000 1.064 188 I HN 0.278 nan 8.210 nan 0.000 0.414 189 E N 1.493 121.698 120.200 0.008 0.000 2.023 189 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 189 E C 2.410 179.038 176.600 0.047 0.000 1.003 189 E CA 1.466 57.884 56.400 0.029 0.000 0.809 189 E CB -0.341 29.355 29.700 -0.005 0.000 0.755 189 E HN 0.495 nan 8.360 nan 0.000 0.449 190 A N 2.015 124.863 122.820 0.047 0.000 1.958 190 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 190 A C 1.284 178.884 177.584 0.027 0.000 1.178 190 A CA 1.541 53.604 52.037 0.044 0.000 0.642 190 A CB -0.481 18.540 19.000 0.036 0.000 0.816 190 A HN 0.178 nan 8.150 nan 0.000 0.453 191 N N -0.221 118.494 118.700 0.025 0.000 2.758 191 N HA 0.290 5.030 4.740 -0.000 0.000 0.293 191 N C 0.386 175.887 175.510 -0.015 0.000 1.273 191 N CA 0.069 53.141 53.050 0.035 0.000 1.022 191 N CB 0.553 39.111 38.487 0.118 0.000 1.334 191 N HN 0.458 nan 8.380 nan 0.000 0.519 192 L N -0.532 120.646 121.223 -0.075 0.000 2.463 192 L HA 0.196 4.536 4.340 -0.000 0.000 0.219 192 L C 2.355 179.013 176.870 -0.353 0.000 1.088 192 L CA 0.240 54.942 54.840 -0.230 0.000 0.849 192 L CB 0.247 42.145 42.059 -0.268 0.000 1.012 192 L HN 0.079 nan 8.230 nan 0.000 0.468 193 R N -0.304 120.072 120.500 -0.206 0.000 2.115 193 R HA -0.138 4.202 4.340 -0.000 0.000 0.226 193 R C 2.121 178.351 176.300 -0.116 0.000 1.100 193 R CA 0.914 56.912 56.100 -0.170 0.000 0.980 193 R CB -0.032 30.228 30.300 -0.066 0.000 0.875 193 R HN 0.141 nan 8.270 nan 0.000 0.445 194 L N 0.126 121.302 121.223 -0.078 0.000 2.012 194 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 194 L C 1.968 178.795 176.870 -0.073 0.000 1.073 194 L CA 1.550 56.362 54.840 -0.047 0.000 0.748 194 L CB -0.479 41.576 42.059 -0.007 0.000 0.891 194 L HN 0.003 nan 8.230 nan 0.000 0.431 195 V N -1.238 118.613 119.914 -0.103 0.000 2.220 195 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 195 V C 2.467 178.505 176.094 -0.094 0.000 1.049 195 V CA 1.876 64.112 62.300 -0.108 0.000 1.003 195 V CB -0.690 31.055 31.823 -0.130 0.000 0.634 195 V HN 0.302 nan 8.190 nan 0.000 0.444 196 V N 1.301 121.127 119.914 -0.145 0.000 2.317 196 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 196 V C 2.725 178.853 176.094 0.056 0.000 1.065 196 V CA 2.584 64.844 62.300 -0.066 0.000 1.049 196 V CB -1.327 30.378 31.823 -0.196 0.000 0.651 196 V HN 0.782 nan 8.190 nan 0.000 0.450 197 S N 0.127 115.825 115.700 -0.003 0.000 2.368 197 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 197 S C 1.915 176.513 174.600 -0.002 0.000 1.030 197 S CA 1.829 60.039 58.200 0.018 0.000 0.999 197 S CB -0.660 62.536 63.200 -0.007 0.000 0.844 197 S HN 0.542 nan 8.310 nan 0.000 0.459 198 I N 2.658 123.196 120.570 -0.054 0.000 2.072 198 I HA -0.139 4.031 4.170 -0.000 0.000 0.235 198 I C 3.145 179.160 176.117 -0.171 0.000 1.058 198 I CA 1.235 62.451 61.300 -0.141 0.000 1.320 198 I CB -0.912 36.971 38.000 -0.195 0.000 1.047 198 I HN 0.420 nan 8.210 nan 0.000 0.397 199 A N 1.096 123.856 122.820 -0.100 0.000 2.093 199 A HA -0.320 4.000 4.320 -0.000 0.000 0.222 199 A C 2.166 179.775 177.584 0.041 0.000 1.162 199 A CA 2.357 54.389 52.037 -0.007 0.000 0.655 199 A CB -0.668 18.423 19.000 0.151 0.000 0.805 199 A HN 0.478 nan 8.150 nan 0.000 0.461 200 K N 0.482 120.929 120.400 0.080 0.000 2.103 200 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 200 K C 1.578 178.060 176.600 -0.198 0.000 1.048 200 K CA 2.139 58.364 56.287 -0.104 0.000 0.930 200 K CB -0.228 32.332 32.500 0.100 0.000 0.716 200 K HN 0.470 nan 8.250 nan 0.000 0.444 201 K N -0.931 119.448 120.400 -0.035 0.000 2.361 201 K HA 0.002 4.322 4.320 -0.000 0.000 0.196 201 K C 0.170 176.902 176.600 0.221 0.000 1.039 201 K CA 0.301 56.630 56.287 0.069 0.000 1.001 201 K CB 0.236 32.814 32.500 0.129 0.000 0.795 201 K HN 0.141 nan 8.250 nan 0.000 0.495 202 Y N 1.260 121.480 120.300 -0.134 0.000 2.882 202 Y HA 0.133 4.683 4.550 0.000 0.000 0.361 202 Y C 1.603 177.417 175.900 -0.142 0.000 1.058 202 Y CA -0.522 57.510 58.100 -0.113 0.000 1.575 202 Y CB -0.417 37.996 38.460 -0.079 0.000 1.383 202 Y HN -0.061 nan 8.280 nan 0.000 0.515 203 T N -0.660 113.847 114.554 -0.078 0.000 2.643 203 T HA -0.079 4.271 4.350 -0.000 0.000 0.256 203 T C 1.944 176.580 174.700 -0.107 0.000 1.061 203 T CA 1.576 63.559 62.100 -0.196 0.000 1.163 203 T CB -0.421 68.234 68.868 -0.354 0.000 0.865 203 T HN 0.556 nan 8.240 nan 0.000 0.407 204 G N 1.485 110.227 108.800 -0.097 0.000 3.375 204 G HA2 0.009 3.969 3.960 -0.000 0.000 0.247 204 G HA3 0.009 3.969 3.960 -0.000 0.000 0.247 204 G C 1.223 176.087 174.900 -0.060 0.000 1.343 204 G CA -0.225 44.834 45.100 -0.069 0.000 1.368 204 G HN 0.169 nan 8.290 nan 0.000 0.549 205 R N -0.042 120.425 120.500 -0.055 0.000 2.254 205 R HA 0.160 4.500 4.340 -0.000 0.000 0.195 205 R C 1.668 177.950 176.300 -0.029 0.000 0.957 205 R CA 0.635 56.702 56.100 -0.055 0.000 1.024 205 R CB 0.339 30.601 30.300 -0.064 0.000 0.952 205 R HN 0.486 nan 8.270 nan 0.000 0.484 206 G N 0.086 108.877 108.800 -0.014 0.000 2.173 206 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.142 206 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.142 206 G C -0.283 174.626 174.900 0.014 0.000 1.019 206 G CA -0.580 44.519 45.100 -0.001 0.000 0.699 206 G HN 0.117 nan 8.290 nan 0.000 0.495 207 L N 1.207 122.443 121.223 0.022 0.000 2.370 207 L HA 0.735 5.075 4.340 -0.000 0.000 0.266 207 L C 0.712 177.620 176.870 0.063 0.000 1.002 207 L CA -0.907 53.959 54.840 0.044 0.000 0.818 207 L CB 2.038 44.130 42.059 0.054 0.000 1.325 207 L HN 0.208 nan 8.230 nan 0.000 0.418 208 S N 1.457 117.206 115.700 0.081 0.000 2.562 208 S HA 0.067 4.537 4.470 -0.000 0.000 0.281 208 S C 1.089 175.810 174.600 0.201 0.000 1.333 208 S CA -0.084 58.187 58.200 0.118 0.000 1.052 208 S CB 0.316 63.575 63.200 0.099 0.000 0.884 208 S HN 0.572 nan 8.310 nan 0.000 0.506 209 F N 3.549 123.517 119.950 0.030 0.000 2.091 209 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 209 F C 1.807 177.629 175.800 0.035 0.000 1.103 209 F CA 1.391 59.410 58.000 0.032 0.000 1.228 209 F CB -0.048 38.971 39.000 0.032 0.000 0.984 209 F HN 0.608 nan 8.300 nan 0.000 0.477 210 L N -0.035 121.300 121.223 0.187 0.000 2.046 210 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 210 L C 2.094 179.017 176.870 0.089 0.000 1.077 210 L CA 1.321 56.194 54.840 0.055 0.000 0.747 210 L CB -0.688 41.388 42.059 0.028 0.000 0.896 210 L HN 0.135 nan 8.230 nan 0.000 0.432 211 D N -0.059 120.406 120.400 0.108 0.000 2.097 211 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 211 D C 2.357 178.718 176.300 0.100 0.000 0.989 211 D CA 1.270 55.323 54.000 0.089 0.000 0.827 211 D CB -0.098 40.749 40.800 0.080 0.000 0.966 211 D HN 0.276 nan 8.370 nan 0.000 0.456 212 L N 0.576 121.887 121.223 0.146 0.000 2.017 212 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 212 L C 2.588 179.536 176.870 0.130 0.000 1.073 212 L CA 0.838 55.766 54.840 0.148 0.000 0.745 212 L CB -0.363 41.812 42.059 0.194 0.000 0.894 212 L HN 0.003 nan 8.230 nan 0.000 0.432 213 I N -1.116 119.553 120.570 0.164 0.000 2.208 213 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 213 I C 2.741 178.879 176.117 0.034 0.000 1.097 213 I CA 1.075 62.419 61.300 0.072 0.000 1.363 213 I CB -0.444 37.549 38.000 -0.013 0.000 1.051 213 I HN 0.320 nan 8.210 nan 0.000 0.413 214 Q N 0.615 120.446 119.800 0.052 0.000 2.030 214 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 214 Q C 2.249 178.272 176.000 0.039 0.000 0.986 214 Q CA 1.556 57.387 55.803 0.046 0.000 0.843 214 Q CB -0.296 28.473 28.738 0.051 0.000 0.904 214 Q HN 0.493 nan 8.270 nan 0.000 0.420 215 E N -0.422 119.805 120.200 0.044 0.000 2.058 215 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 215 E C 1.974 178.591 176.600 0.027 0.000 0.997 215 E CA 1.233 57.656 56.400 0.039 0.000 0.801 215 E CB -0.483 29.243 29.700 0.043 0.000 0.746 215 E HN 0.488 nan 8.360 nan 0.000 0.450 216 G N 2.011 110.819 108.800 0.013 0.000 2.469 216 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 216 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 216 G C 1.480 176.376 174.900 -0.007 0.000 1.136 216 G CA 0.870 45.961 45.100 -0.015 0.000 0.759 216 G HN 0.189 nan 8.290 nan 0.000 0.562 217 N N 0.333 119.033 118.700 -0.001 0.000 2.120 217 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 217 N C 2.194 177.715 175.510 0.019 0.000 1.024 217 N CA 1.352 54.404 53.050 0.002 0.000 0.852 217 N CB -0.518 37.976 38.487 0.012 0.000 1.003 217 N HN 0.533 nan 8.380 nan 0.000 0.424 218 Q N 0.337 120.153 119.800 0.027 0.000 2.234 218 Q HA -0.070 4.270 4.340 -0.000 0.000 0.206 218 Q C 1.875 177.898 176.000 0.038 0.000 0.980 218 Q CA 1.628 57.450 55.803 0.032 0.000 0.869 218 Q CB -0.277 28.485 28.738 0.040 0.000 0.912 218 Q HN 0.404 nan 8.270 nan 0.000 0.436 219 G N 0.837 109.668 108.800 0.051 0.000 2.402 219 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 219 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 219 G C 1.306 176.237 174.900 0.052 0.000 1.162 219 G CA 0.750 45.908 45.100 0.097 0.000 0.777 219 G HN 0.421 nan 8.290 nan 0.000 0.539 220 L N 1.053 122.290 121.223 0.024 0.000 2.046 220 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 220 L C 2.626 179.514 176.870 0.030 0.000 1.077 220 L CA 1.540 56.395 54.840 0.025 0.000 0.747 220 L CB -0.320 41.778 42.059 0.065 0.000 0.896 220 L HN 0.335 nan 8.230 nan 0.000 0.432 221 I N -1.183 119.396 120.570 0.015 0.000 2.361 221 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 221 I C 2.536 178.601 176.117 -0.088 0.000 1.133 221 I CA 1.082 62.385 61.300 0.004 0.000 1.413 221 I CB -0.677 37.325 38.000 0.003 0.000 1.073 221 I HN 0.230 nan 8.210 nan 0.000 0.424 222 R N 1.416 121.798 120.500 -0.196 0.000 2.066 222 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 222 R C 2.620 178.402 176.300 -0.864 0.000 1.131 222 R CA 1.432 57.229 56.100 -0.505 0.000 0.955 222 R CB -0.498 29.473 30.300 -0.548 0.000 0.851 222 R HN 0.396 nan 8.270 nan 0.000 0.432 223 A N 0.989 123.337 122.820 -0.787 0.000 1.908 223 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 223 A C 2.367 179.916 177.584 -0.059 0.000 1.181 223 A CA 1.548 53.087 52.037 -0.829 0.000 0.627 223 A CB -0.615 17.960 19.000 -0.708 0.000 0.818 223 A HN 0.125 nan 8.150 nan 0.000 0.445 224 V N 0.482 120.528 119.914 0.221 0.000 2.380 224 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 224 V C 2.501 178.764 176.094 0.281 0.000 1.063 224 V CA 2.467 65.062 62.300 0.491 0.000 1.055 224 V CB -0.970 31.022 31.823 0.282 0.000 0.657 224 V HN 0.881 nan 8.190 nan 0.000 0.455 225 E N 0.824 121.072 120.200 0.080 0.000 2.208 225 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 225 E C 1.957 178.621 176.600 0.107 0.000 0.988 225 E CA 1.286 57.715 56.400 0.049 0.000 0.828 225 E CB -0.046 29.623 29.700 -0.051 0.000 0.763 225 E HN 0.596 nan 8.360 nan 0.000 0.478 226 K N -0.287 120.213 120.400 0.167 0.000 2.355 226 K HA 0.081 4.401 4.320 -0.000 0.000 0.198 226 K C -0.126 176.670 176.600 0.326 0.000 1.039 226 K CA -0.402 56.041 56.287 0.260 0.000 1.075 226 K CB 0.272 32.985 32.500 0.355 0.000 0.870 226 K HN 0.085 nan 8.250 nan 0.000 0.540 227 F N 3.885 124.026 119.950 0.317 0.000 2.541 227 F HA 0.012 4.540 4.527 -0.000 0.000 0.378 227 F C -0.287 175.594 175.800 0.136 0.000 1.068 227 F CA -0.448 57.627 58.000 0.125 0.000 1.199 227 F CB 0.406 39.688 39.000 0.471 0.000 1.091 227 F HN -0.063 nan 8.300 nan 0.000 0.555 228 E N 6.942 126.670 120.200 -0.787 0.000 2.035 228 E HA 0.052 4.402 4.350 -0.000 0.000 0.271 228 E C 0.026 175.902 176.600 -1.207 0.000 0.953 228 E CA -0.327 55.657 56.400 -0.694 0.000 0.777 228 E CB 0.060 29.536 29.700 -0.373 0.000 1.104 228 E HN 0.704 nan 8.360 nan 0.000 0.408 229 Y N 3.082 122.713 120.300 -1.116 0.000 2.403 229 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 229 Y C 1.181 176.812 175.900 -0.447 0.000 1.143 229 Y CA 0.920 58.590 58.100 -0.717 0.000 1.257 229 Y CB -0.127 38.233 38.460 -0.165 0.000 0.984 229 Y HN 0.202 nan 8.280 nan 0.000 0.550 230 K N 0.850 120.774 120.400 -0.794 0.000 2.103 230 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 230 K C 0.499 176.765 176.600 -0.557 0.000 1.048 230 K CA 1.262 57.120 56.287 -0.714 0.000 0.930 230 K CB -0.128 32.079 32.500 -0.489 0.000 0.716 230 K HN 0.285 nan 8.250 nan 0.000 0.444 231 R N 1.430 121.527 120.500 -0.671 0.000 2.325 231 R HA 0.096 4.436 4.340 -0.000 0.000 0.323 231 R C 0.700 176.385 176.300 -1.025 0.000 1.177 231 R CA -0.299 55.299 56.100 -0.837 0.000 1.018 231 R CB 0.625 30.304 30.300 -1.034 0.000 1.070 231 R HN -0.004 nan 8.270 nan 0.000 0.495 232 R N 3.087 123.278 120.500 -0.515 0.000 2.246 232 R HA -0.220 4.120 4.340 -0.000 0.000 0.266 232 R C 0.073 176.338 176.300 -0.058 0.000 1.163 232 R CA 1.498 57.462 56.100 -0.226 0.000 0.992 232 R CB -0.748 29.491 30.300 -0.102 0.000 0.895 232 R HN 0.506 nan 8.270 nan 0.000 0.465 233 F N 1.013 121.054 119.950 0.151 0.000 2.642 233 F HA 0.079 4.606 4.527 0.000 0.000 0.371 233 F C 0.593 176.571 175.800 0.298 0.000 1.120 233 F CA -1.043 57.070 58.000 0.188 0.000 1.331 233 F CB -0.165 38.927 39.000 0.153 0.000 1.044 233 F HN 0.023 nan 8.300 nan 0.000 0.594 234 K N 2.249 122.898 120.400 0.416 0.000 2.098 234 K HA 0.341 4.660 4.320 -0.000 0.000 0.244 234 K C 0.278 176.924 176.600 0.076 0.000 1.014 234 K CA -0.523 55.900 56.287 0.227 0.000 0.917 234 K CB 0.360 32.956 32.500 0.159 0.000 1.072 234 K HN 0.534 nan 8.250 nan 0.000 0.477 235 F N 0.826 120.563 119.950 -0.354 0.000 2.250 235 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 235 F C 2.487 178.259 175.800 -0.047 0.000 1.077 235 F CA 1.736 59.533 58.000 -0.338 0.000 1.348 235 F CB -0.305 38.495 39.000 -0.333 0.000 1.040 235 F HN 0.855 nan 8.300 nan 0.000 0.509 236 S N -0.517 115.250 115.700 0.111 0.000 2.398 236 S HA -0.263 4.207 4.470 -0.000 0.000 0.220 236 S C 2.177 176.792 174.600 0.025 0.000 1.038 236 S CA 2.584 60.826 58.200 0.070 0.000 1.080 236 S CB -0.938 62.306 63.200 0.075 0.000 1.039 236 S HN 0.423 nan 8.310 nan 0.000 0.419 237 T N 0.407 114.991 114.554 0.050 0.000 2.778 237 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 237 T C 1.525 176.258 174.700 0.054 0.000 1.050 237 T CA 1.706 63.833 62.100 0.044 0.000 1.137 237 T CB -0.579 68.314 68.868 0.042 0.000 0.860 237 T HN 0.564 nan 8.240 nan 0.000 0.468 238 Y N 1.855 122.068 120.300 -0.145 0.000 2.184 238 Y HA 0.141 4.691 4.550 0.000 0.000 0.290 238 Y C 2.543 178.377 175.900 -0.110 0.000 1.129 238 Y CA 0.464 58.465 58.100 -0.163 0.000 1.144 238 Y CB -0.955 37.361 38.460 -0.240 0.000 0.995 238 Y HN 0.178 nan 8.280 nan 0.000 0.513 239 A N -0.821 121.787 122.820 -0.352 0.000 1.902 239 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 239 A C 2.258 179.779 177.584 -0.105 0.000 1.181 239 A CA 2.252 54.091 52.037 -0.329 0.000 0.623 239 A CB -1.355 17.493 19.000 -0.253 0.000 0.818 239 A HN 0.485 nan 8.150 nan 0.000 0.443 240 T N -1.432 113.088 114.554 -0.057 0.000 2.624 240 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 240 T C 1.451 176.144 174.700 -0.011 0.000 1.041 240 T CA 1.867 63.948 62.100 -0.031 0.000 1.159 240 T CB -0.401 68.465 68.868 -0.003 0.000 0.863 240 T HN 0.744 nan 8.240 nan 0.000 0.434 241 W N 0.016 121.214 121.300 -0.170 0.000 2.352 241 W HA -0.109 4.551 4.660 0.000 0.000 0.322 241 W C 2.001 178.376 176.519 -0.239 0.000 1.208 241 W CA 0.875 58.091 57.345 -0.215 0.000 1.286 241 W CB -0.619 28.681 29.460 -0.265 0.000 1.167 241 W HN 0.285 nan 8.180 nan 0.000 0.469 242 W N 0.343 121.773 121.300 0.217 0.000 2.359 242 W HA -0.206 4.454 4.660 -0.000 0.000 0.275 242 W C 2.066 178.517 176.519 -0.113 0.000 1.217 242 W CA 1.308 58.703 57.345 0.083 0.000 1.196 242 W CB -0.318 29.043 29.460 -0.166 0.000 1.129 242 W HN -0.070 nan 8.180 nan 0.000 0.566 243 I N -0.727 119.883 120.570 0.067 0.000 2.385 243 I HA -0.184 3.986 4.170 -0.000 0.000 0.244 243 I C 2.469 178.496 176.117 -0.150 0.000 1.089 243 I CA 0.580 61.861 61.300 -0.031 0.000 1.410 243 I CB -0.550 37.407 38.000 -0.072 0.000 1.117 243 I HN -0.257 nan 8.210 nan 0.000 0.429 244 R N 0.714 121.065 120.500 -0.248 0.000 2.139 244 R HA -0.218 4.122 4.340 -0.000 0.000 0.243 244 R C 2.143 178.266 176.300 -0.295 0.000 1.145 244 R CA 1.369 57.279 56.100 -0.317 0.000 0.976 244 R CB -0.626 29.482 30.300 -0.319 0.000 0.866 244 R HN 0.372 nan 8.270 nan 0.000 0.449 245 Q N 0.072 119.598 119.800 -0.457 0.000 2.049 245 Q HA 0.062 4.402 4.340 -0.000 0.000 0.198 245 Q C 2.041 177.918 176.000 -0.205 0.000 0.971 245 Q CA 1.914 57.419 55.803 -0.497 0.000 0.833 245 Q CB -0.438 27.781 28.738 -0.864 0.000 0.896 245 Q HN 0.321 nan 8.270 nan 0.000 0.434 246 A N 0.251 123.014 122.820 -0.094 0.000 1.883 246 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 246 A C 2.114 179.694 177.584 -0.006 0.000 1.186 246 A CA 1.614 53.652 52.037 0.002 0.000 0.624 246 A CB -0.851 18.181 19.000 0.054 0.000 0.822 246 A HN 0.409 nan 8.150 nan 0.000 0.444 247 I N -0.104 120.452 120.570 -0.025 0.000 2.113 247 I HA -0.290 3.880 4.170 -0.000 0.000 0.238 247 I C 2.235 178.397 176.117 0.076 0.000 1.070 247 I CA 1.449 62.764 61.300 0.026 0.000 1.332 247 I CB -0.677 37.313 38.000 -0.017 0.000 1.044 247 I HN 0.320 nan 8.210 nan 0.000 0.402 248 N N 0.767 119.521 118.700 0.090 0.000 2.137 248 N HA -0.248 4.492 4.740 -0.000 0.000 0.190 248 N C 1.949 177.460 175.510 0.003 0.000 1.017 248 N CA 1.447 54.530 53.050 0.055 0.000 0.859 248 N CB -0.454 38.039 38.487 0.009 0.000 1.002 248 N HN 0.261 nan 8.380 nan 0.000 0.428 249 R N 1.128 121.620 120.500 -0.013 0.000 2.070 249 R HA -0.014 4.326 4.340 -0.000 0.000 0.233 249 R C 2.176 178.483 176.300 0.012 0.000 1.137 249 R CA 1.693 57.788 56.100 -0.007 0.000 0.945 249 R CB -0.868 29.430 30.300 -0.005 0.000 0.845 249 R HN 0.201 nan 8.270 nan 0.000 0.430 250 A N 0.703 123.537 122.820 0.023 0.000 1.873 250 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 250 A C 2.287 179.889 177.584 0.029 0.000 1.193 250 A CA 2.104 54.160 52.037 0.031 0.000 0.629 250 A CB -0.893 18.131 19.000 0.040 0.000 0.826 250 A HN 0.420 nan 8.150 nan 0.000 0.447 251 I N -0.328 120.260 120.570 0.031 0.000 2.248 251 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 251 I C 2.801 178.921 176.117 0.006 0.000 1.107 251 I CA 1.333 62.644 61.300 0.020 0.000 1.373 251 I CB -0.337 37.670 38.000 0.011 0.000 1.055 251 I HN 0.369 nan 8.210 nan 0.000 0.418 252 A N 0.048 122.870 122.820 0.003 0.000 2.021 252 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 252 A C 1.760 179.350 177.584 0.010 0.000 1.163 252 A CA 1.359 53.397 52.037 0.001 0.000 0.676 252 A CB -0.248 18.750 19.000 -0.003 0.000 0.818 252 A HN 0.345 nan 8.150 nan 0.000 0.453 253 D N -0.591 119.817 120.400 0.015 0.000 2.277 253 D HA -0.017 4.623 4.640 -0.000 0.000 0.209 253 D C 1.867 178.178 176.300 0.019 0.000 0.970 253 D CA 1.047 55.058 54.000 0.018 0.000 0.874 253 D CB -0.154 40.659 40.800 0.021 0.000 0.982 253 D HN 0.659 nan 8.370 nan 0.000 0.504 254 Q N 0.016 119.828 119.800 0.020 0.000 2.353 254 Q HA 0.373 4.713 4.340 -0.000 0.000 0.240 254 Q C 1.977 177.988 176.000 0.019 0.000 0.868 254 Q CA 0.347 56.163 55.803 0.021 0.000 0.944 254 Q CB 0.431 29.184 28.738 0.026 0.000 1.104 254 Q HN 0.090 nan 8.270 nan 0.000 0.531 255 A N 1.985 124.815 122.820 0.017 0.000 1.997 255 A HA -0.164 4.156 4.320 -0.000 0.000 0.221 255 A C 1.142 178.734 177.584 0.012 0.000 1.172 255 A CA 1.144 53.190 52.037 0.014 0.000 0.645 255 A CB -0.192 18.811 19.000 0.007 0.000 0.813 255 A HN 0.172 nan 8.150 nan 0.000 0.454 256 R N -2.142 118.366 120.500 0.012 0.000 2.643 256 R HA 0.466 4.806 4.340 -0.000 0.000 0.272 256 R C 0.780 177.089 176.300 0.014 0.000 0.995 256 R CA 0.026 56.133 56.100 0.013 0.000 1.032 256 R CB 0.607 30.914 30.300 0.012 0.000 1.126 256 R HN 0.118 nan 8.270 nan 0.000 0.505 257 T N 0.671 115.234 114.554 0.015 0.000 2.857 257 T HA 0.086 4.436 4.350 -0.000 0.000 0.266 257 T C 0.874 175.582 174.700 0.015 0.000 1.048 257 T CA 0.873 62.982 62.100 0.015 0.000 1.139 257 T CB 0.154 69.032 68.868 0.017 0.000 0.874 257 T HN 0.251 nan 8.240 nan 0.000 0.455 258 I N 2.318 122.897 120.570 0.015 0.000 2.339 258 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 258 I C 0.309 176.434 176.117 0.014 0.000 0.994 258 I CA -0.910 60.398 61.300 0.014 0.000 1.191 258 I CB 1.183 39.192 38.000 0.014 0.000 1.343 258 I HN 0.084 nan 8.210 nan 0.000 0.458 259 R N 6.351 126.859 120.500 0.013 0.000 2.538 259 R HA 0.313 4.653 4.340 -0.000 0.000 0.282 259 R C -1.073 175.235 176.300 0.014 0.000 1.009 259 R CA 0.521 56.629 56.100 0.014 0.000 1.063 259 R CB 0.373 30.681 30.300 0.012 0.000 0.945 259 R HN 0.600 nan 8.270 nan 0.000 0.414 260 I N 7.203 127.783 120.570 0.017 0.000 2.500 260 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 260 I C -2.099 174.035 176.117 0.029 0.000 1.063 260 I CA -2.593 58.721 61.300 0.023 0.000 1.062 260 I CB 2.295 40.310 38.000 0.025 0.000 1.223 260 I HN 0.615 nan 8.210 nan 0.000 0.435 261 P HA 0.015 nan 4.420 nan 0.000 0.268 261 P C 1.136 178.475 177.300 0.064 0.000 1.208 261 P CA -0.306 62.819 63.100 0.042 0.000 0.777 261 P CB 0.657 32.377 31.700 0.033 0.000 0.875 262 V N 0.887 120.835 119.914 0.057 0.000 2.370 262 V HA -0.331 3.789 4.120 -0.000 0.000 0.252 262 V C 2.215 178.358 176.094 0.081 0.000 1.068 262 V CA 2.284 64.613 62.300 0.050 0.000 1.061 262 V CB -1.562 30.282 31.823 0.034 0.000 0.656 262 V HN 0.744 nan 8.190 nan 0.000 0.455 263 H N 0.178 119.255 119.070 0.012 0.000 2.321 263 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 263 H C 2.281 177.631 175.328 0.038 0.000 1.087 263 H CA 2.261 58.324 56.048 0.025 0.000 1.319 263 H CB -0.142 29.635 29.762 0.024 0.000 1.379 263 H HN 0.271 nan 8.280 nan 0.000 0.501 264 M N 0.415 120.194 119.600 0.299 0.000 2.149 264 M HA -0.141 4.339 4.480 -0.000 0.000 0.261 264 M C 2.648 179.006 176.300 0.096 0.000 1.064 264 M CA 0.789 56.215 55.300 0.209 0.000 1.102 264 M CB -1.004 31.672 32.600 0.125 0.000 1.369 264 M HN 0.120 nan 8.290 nan 0.000 0.408 265 V N 0.508 120.456 119.914 0.057 0.000 2.214 265 V HA -0.258 3.862 4.120 -0.000 0.000 0.245 265 V C 2.262 178.346 176.094 -0.016 0.000 1.047 265 V CA 2.147 64.456 62.300 0.013 0.000 0.998 265 V CB -1.052 30.771 31.823 0.001 0.000 0.633 265 V HN 0.326 nan 8.190 nan 0.000 0.446 266 E N 0.212 120.388 120.200 -0.041 0.000 2.130 266 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 266 E C 2.262 178.815 176.600 -0.078 0.000 0.998 266 E CA 1.894 58.248 56.400 -0.076 0.000 0.806 266 E CB -0.655 28.985 29.700 -0.100 0.000 0.738 266 E HN 0.605 nan 8.360 nan 0.000 0.459 267 T N 0.464 114.983 114.554 -0.058 0.000 2.635 267 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 267 T C 1.855 176.561 174.700 0.011 0.000 1.040 267 T CA 1.440 63.551 62.100 0.018 0.000 1.156 267 T CB -0.319 68.646 68.868 0.161 0.000 0.863 267 T HN 0.132 nan 8.240 nan 0.000 0.430 268 I N 1.668 122.250 120.570 0.020 0.000 2.286 268 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 268 I C 2.514 178.611 176.117 -0.034 0.000 1.115 268 I CA 1.275 62.579 61.300 0.006 0.000 1.392 268 I CB -0.459 37.549 38.000 0.013 0.000 1.065 268 I HN 0.290 nan 8.210 nan 0.000 0.418 269 N N 1.413 120.081 118.700 -0.052 0.000 2.084 269 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 269 N C 1.766 177.220 175.510 -0.093 0.000 1.030 269 N CA 1.690 54.696 53.050 -0.073 0.000 0.849 269 N CB -0.089 38.348 38.487 -0.084 0.000 1.012 269 N HN 0.101 nan 8.380 nan 0.000 0.423 270 K N 0.259 120.589 120.400 -0.117 0.000 2.063 270 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 270 K C 2.155 178.647 176.600 -0.181 0.000 1.048 270 K CA 1.187 57.374 56.287 -0.166 0.000 0.928 270 K CB -0.569 31.796 32.500 -0.225 0.000 0.713 270 K HN 0.342 nan 8.250 nan 0.000 0.442 271 L N 0.941 122.068 121.223 -0.161 0.000 1.989 271 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 271 L C 2.564 179.388 176.870 -0.076 0.000 1.071 271 L CA 1.369 56.136 54.840 -0.122 0.000 0.749 271 L CB -0.717 41.318 42.059 -0.039 0.000 0.890 271 L HN 0.094 nan 8.230 nan 0.000 0.431 272 S N -0.212 115.453 115.700 -0.058 0.000 2.351 272 S HA -0.187 4.283 4.470 -0.000 0.000 0.220 272 S C 1.998 176.564 174.600 -0.057 0.000 1.035 272 S CA 1.281 59.455 58.200 -0.044 0.000 1.031 272 S CB -0.402 62.772 63.200 -0.043 0.000 0.928 272 S HN 0.346 nan 8.310 nan 0.000 0.433 273 R N 0.701 121.156 120.500 -0.075 0.000 2.119 273 R HA -0.116 4.224 4.340 -0.000 0.000 0.246 273 R C 2.509 178.763 176.300 -0.078 0.000 1.146 273 R CA 1.814 57.867 56.100 -0.077 0.000 0.962 273 R CB -1.161 29.084 30.300 -0.091 0.000 0.863 273 R HN 0.406 nan 8.270 nan 0.000 0.442 274 T N 0.972 115.468 114.554 -0.096 0.000 2.708 274 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 274 T C 1.981 176.644 174.700 -0.062 0.000 1.037 274 T CA 1.463 63.505 62.100 -0.096 0.000 1.146 274 T CB -0.287 68.498 68.868 -0.139 0.000 0.865 274 T HN 0.410 nan 8.240 nan 0.000 0.435 275 A N 1.731 124.524 122.820 -0.045 0.000 2.024 275 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 275 A C 2.375 179.943 177.584 -0.028 0.000 1.164 275 A CA 1.300 53.323 52.037 -0.023 0.000 0.643 275 A CB -0.454 18.544 19.000 -0.003 0.000 0.806 275 A HN 0.407 nan 8.150 nan 0.000 0.451 276 R N -1.245 119.233 120.500 -0.036 0.000 2.057 276 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 276 R C 2.284 178.563 176.300 -0.035 0.000 1.136 276 R CA 1.207 57.286 56.100 -0.035 0.000 0.952 276 R CB -0.367 29.909 30.300 -0.040 0.000 0.848 276 R HN 0.465 nan 8.270 nan 0.000 0.430 277 Q N 0.859 120.635 119.800 -0.041 0.000 2.226 277 Q HA -0.061 4.279 4.340 -0.000 0.000 0.204 277 Q C 2.146 178.125 176.000 -0.034 0.000 0.975 277 Q CA 1.165 56.945 55.803 -0.039 0.000 0.866 277 Q CB 0.012 28.723 28.738 -0.046 0.000 0.915 277 Q HN 0.391 nan 8.270 nan 0.000 0.440 278 L N 0.048 121.251 121.223 -0.033 0.000 2.240 278 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 278 L C 2.321 179.176 176.870 -0.026 0.000 1.106 278 L CA 0.632 55.455 54.840 -0.028 0.000 0.793 278 L CB -0.176 41.868 42.059 -0.025 0.000 0.927 278 L HN 0.147 nan 8.230 nan 0.000 0.446 279 Q N 0.322 120.106 119.800 -0.026 0.000 2.297 279 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 279 Q C 2.054 178.040 176.000 -0.023 0.000 0.962 279 Q CA 1.271 57.060 55.803 -0.025 0.000 0.879 279 Q CB -0.215 28.508 28.738 -0.024 0.000 0.947 279 Q HN 0.366 nan 8.270 nan 0.000 0.462 280 Q N -0.132 119.654 119.800 -0.024 0.000 2.133 280 Q HA -0.256 4.084 4.340 -0.000 0.000 0.208 280 Q C 0.996 176.984 176.000 -0.020 0.000 0.991 280 Q CA 2.215 58.005 55.803 -0.022 0.000 0.867 280 Q CB 0.151 28.874 28.738 -0.024 0.000 0.911 280 Q HN 0.402 nan 8.270 nan 0.000 0.417 281 E N -1.215 118.973 120.200 -0.020 0.000 2.467 281 E HA 0.120 4.470 4.350 -0.000 0.000 0.213 281 E C 1.951 178.540 176.600 -0.018 0.000 0.823 281 E CA 0.097 56.487 56.400 -0.018 0.000 1.233 281 E CB -0.075 29.615 29.700 -0.017 0.000 1.233 281 E HN 0.352 nan 8.360 nan 0.000 0.585 282 L N -0.215 120.996 121.223 -0.019 0.000 2.093 282 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 282 L C 1.825 178.683 176.870 -0.020 0.000 1.085 282 L CA 1.147 55.975 54.840 -0.020 0.000 0.755 282 L CB -0.478 41.567 42.059 -0.023 0.000 0.904 282 L HN 0.422 nan 8.230 nan 0.000 0.435 283 G N -0.083 108.704 108.800 -0.021 0.000 2.184 283 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 283 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 283 G C 0.275 175.161 174.900 -0.024 0.000 0.975 283 G CA -0.104 44.983 45.100 -0.021 0.000 0.642 283 G HN 0.303 nan 8.290 nan 0.000 0.536 284 R N 0.892 121.376 120.500 -0.028 0.000 2.435 284 R HA 0.296 4.636 4.340 -0.000 0.000 0.308 284 R C -0.306 175.969 176.300 -0.041 0.000 0.975 284 R CA -0.632 55.447 56.100 -0.035 0.000 0.867 284 R CB 0.970 31.249 30.300 -0.035 0.000 1.171 284 R HN 0.613 nan 8.270 nan 0.000 0.470 285 E N 3.975 124.147 120.200 -0.046 0.000 2.311 285 E HA 0.043 4.393 4.350 -0.000 0.000 0.247 285 E C -2.079 174.475 176.600 -0.077 0.000 1.215 285 E CA -1.366 55.003 56.400 -0.053 0.000 0.957 285 E CB -0.526 29.142 29.700 -0.053 0.000 1.020 285 E HN 0.150 nan 8.360 nan 0.000 0.461 286 P HA -0.220 nan 4.420 nan 0.000 0.264 286 P C -0.032 177.186 177.300 -0.136 0.000 1.139 286 P CA 0.679 63.739 63.100 -0.067 0.000 0.754 286 P CB 0.393 32.074 31.700 -0.032 0.000 0.737 287 T N 2.578 117.053 114.554 -0.131 0.000 2.860 287 T HA 0.073 4.423 4.350 -0.000 0.000 0.299 287 T C 0.532 175.147 174.700 -0.143 0.000 1.045 287 T CA -0.255 61.718 62.100 -0.212 0.000 1.071 287 T CB 0.135 68.936 68.868 -0.112 0.000 0.985 287 T HN 0.196 nan 8.240 nan 0.000 0.537 288 Y N 1.295 121.606 120.300 0.019 0.000 2.663 288 Y HA 0.123 4.673 4.550 -0.000 0.000 0.342 288 Y C 2.031 177.952 175.900 0.035 0.000 1.224 288 Y CA 0.155 58.272 58.100 0.029 0.000 1.268 288 Y CB -0.796 37.687 38.460 0.037 0.000 1.070 288 Y HN 0.763 nan 8.280 nan 0.000 0.491 289 E N 0.306 120.582 120.200 0.125 0.000 2.075 289 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 289 E C 1.534 178.179 176.600 0.076 0.000 0.969 289 E CA 0.734 57.190 56.400 0.094 0.000 0.815 289 E CB 0.321 30.053 29.700 0.052 0.000 0.776 289 E HN 0.315 nan 8.360 nan 0.000 0.457 290 E N 0.932 121.161 120.200 0.049 0.000 2.038 290 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 290 E C 1.959 178.578 176.600 0.033 0.000 1.000 290 E CA 1.192 57.609 56.400 0.028 0.000 0.803 290 E CB -0.384 29.320 29.700 0.007 0.000 0.750 290 E HN 0.306 nan 8.360 nan 0.000 0.448 291 I N 0.808 121.412 120.570 0.056 0.000 2.194 291 I HA -0.312 3.858 4.170 -0.000 0.000 0.246 291 I C 1.950 178.094 176.117 0.044 0.000 1.093 291 I CA 1.846 63.173 61.300 0.045 0.000 1.355 291 I CB -0.761 37.308 38.000 0.116 0.000 1.046 291 I HN 0.089 nan 8.210 nan 0.000 0.413 292 A N -0.068 122.826 122.820 0.122 0.000 1.877 292 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 292 A C 2.211 179.876 177.584 0.136 0.000 1.186 292 A CA 1.920 54.073 52.037 0.194 0.000 0.620 292 A CB -0.867 18.247 19.000 0.190 0.000 0.822 292 A HN 0.613 nan 8.150 nan 0.000 0.443 293 E N -0.310 119.937 120.200 0.079 0.000 2.005 293 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 293 E C 2.406 179.007 176.600 0.001 0.000 1.010 293 E CA 1.080 57.508 56.400 0.048 0.000 0.825 293 E CB -0.391 29.328 29.700 0.031 0.000 0.769 293 E HN 0.568 nan 8.360 nan 0.000 0.456 294 A N 1.432 124.234 122.820 -0.030 0.000 1.948 294 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 294 A C 2.159 179.653 177.584 -0.151 0.000 1.177 294 A CA 1.512 53.506 52.037 -0.072 0.000 0.636 294 A CB -0.474 18.484 19.000 -0.070 0.000 0.815 294 A HN 0.199 nan 8.150 nan 0.000 0.449 295 M N -1.439 118.017 119.600 -0.241 0.000 2.065 295 M HA 0.044 4.524 4.480 -0.000 0.000 0.259 295 M C 1.325 177.339 176.300 -0.478 0.000 1.071 295 M CA 2.188 57.161 55.300 -0.546 0.000 1.109 295 M CB -1.141 30.857 32.600 -1.003 0.000 1.313 295 M HN 0.575 nan 8.290 nan 0.000 0.408 296 G N -2.619 106.048 108.800 -0.222 0.000 2.441 296 G HA2 0.094 4.054 3.960 -0.000 0.000 0.222 296 G HA3 0.094 4.054 3.960 -0.000 0.000 0.222 296 G C -2.512 172.590 174.900 0.338 0.000 1.254 296 G CA -0.304 44.829 45.100 0.056 0.000 0.959 296 G HN 0.086 nan 8.290 nan 0.000 0.474 297 P HA 0.019 nan 4.420 nan 0.000 0.206 297 P C 1.455 178.867 177.300 0.187 0.000 1.142 297 P CA 2.432 65.668 63.100 0.226 0.000 0.946 297 P CB -0.093 31.713 31.700 0.178 0.000 0.777 298 G N -2.022 106.818 108.800 0.066 0.000 4.294 298 G HA2 0.254 4.214 3.960 -0.000 0.000 0.301 298 G HA3 0.254 4.214 3.960 -0.000 0.000 0.301 298 G C -1.122 173.552 174.900 -0.377 0.000 1.321 298 G CA -0.353 44.647 45.100 -0.166 0.000 1.190 298 G HN 0.104 nan 8.290 nan 0.000 0.600 299 W N 0.804 122.108 121.300 0.008 0.000 2.391 299 W HA 0.542 5.202 4.660 -0.000 0.000 0.311 299 W C -0.021 176.503 176.519 0.009 0.000 1.087 299 W CA -0.869 56.480 57.345 0.007 0.000 1.209 299 W CB 1.383 30.848 29.460 0.007 0.000 1.273 299 W HN 0.343 nan 8.180 nan 0.000 0.482 300 D N 0.734 121.214 120.400 0.133 0.000 2.531 300 D HA 0.629 5.269 4.640 -0.000 0.000 0.244 300 D C 1.033 177.388 176.300 0.090 0.000 1.090 300 D CA -0.438 53.617 54.000 0.092 0.000 0.989 300 D CB 1.591 42.406 40.800 0.025 0.000 1.433 300 D HN 0.285 nan 8.370 nan 0.000 0.492 301 A N 1.176 124.048 122.820 0.086 0.000 1.873 301 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 301 A C 1.943 179.523 177.584 -0.006 0.000 1.193 301 A CA 2.756 54.848 52.037 0.091 0.000 0.629 301 A CB -1.106 17.964 19.000 0.116 0.000 0.826 301 A HN 0.737 nan 8.150 nan 0.000 0.447 302 K N 0.119 120.512 120.400 -0.011 0.000 2.103 302 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 302 K C 2.048 178.602 176.600 -0.077 0.000 1.048 302 K CA 2.060 58.318 56.287 -0.047 0.000 0.930 302 K CB -0.361 32.119 32.500 -0.033 0.000 0.716 302 K HN 0.452 nan 8.250 nan 0.000 0.444 303 R N 0.231 120.697 120.500 -0.057 0.000 2.062 303 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 303 R C 1.989 178.273 176.300 -0.026 0.000 1.128 303 R CA 1.462 57.529 56.100 -0.056 0.000 0.960 303 R CB -0.192 30.058 30.300 -0.084 0.000 0.855 303 R HN 0.146 nan 8.270 nan 0.000 0.432 304 V N 1.123 121.025 119.914 -0.019 0.000 2.307 304 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 304 V C 2.241 178.106 176.094 -0.382 0.000 1.045 304 V CA 2.167 64.416 62.300 -0.086 0.000 1.024 304 V CB -0.564 31.250 31.823 -0.014 0.000 0.651 304 V HN 0.432 nan 8.190 nan 0.000 0.449 305 E N 0.243 120.050 120.200 -0.654 0.000 2.118 305 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 305 E C 2.209 178.625 176.600 -0.306 0.000 0.992 305 E CA 1.695 57.643 56.400 -0.753 0.000 0.804 305 E CB -0.174 29.211 29.700 -0.525 0.000 0.741 305 E HN 0.587 nan 8.360 nan 0.000 0.458 306 E N -0.627 119.460 120.200 -0.187 0.000 2.028 306 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 306 E C 2.180 178.742 176.600 -0.062 0.000 0.988 306 E CA 1.933 58.275 56.400 -0.096 0.000 0.799 306 E CB -0.181 29.476 29.700 -0.071 0.000 0.755 306 E HN 0.541 nan 8.360 nan 0.000 0.447 307 T N 0.759 115.287 114.554 -0.043 0.000 2.684 307 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 307 T C 2.114 176.812 174.700 -0.003 0.000 1.036 307 T CA 1.030 63.134 62.100 0.007 0.000 1.148 307 T CB -0.546 68.366 68.868 0.072 0.000 0.863 307 T HN 0.101 nan 8.240 nan 0.000 0.436 308 L N -0.127 121.076 121.223 -0.033 0.000 2.362 308 L HA 0.069 4.409 4.340 -0.000 0.000 0.219 308 L C 2.762 179.633 176.870 0.001 0.000 1.134 308 L CA 0.732 55.570 54.840 -0.003 0.000 0.807 308 L CB -0.514 41.555 42.059 0.017 0.000 0.927 308 L HN 0.131 nan 8.230 nan 0.000 0.447 309 K N 0.568 120.956 120.400 -0.021 0.000 2.228 309 K HA 0.073 4.393 4.320 -0.000 0.000 0.202 309 K C 1.892 178.495 176.600 0.006 0.000 1.051 309 K CA 0.981 57.266 56.287 -0.004 0.000 0.960 309 K CB 0.115 32.604 32.500 -0.018 0.000 0.743 309 K HN 0.346 nan 8.250 nan 0.000 0.458 310 I N 0.123 120.695 120.570 0.004 0.000 3.030 310 I HA -0.060 4.110 4.170 -0.000 0.000 0.270 310 I C 2.096 178.223 176.117 0.016 0.000 1.211 310 I CA 0.351 61.657 61.300 0.010 0.000 1.479 310 I CB -0.096 37.910 38.000 0.010 0.000 1.105 310 I HN -0.086 nan 8.210 nan 0.000 0.447 311 A N 0.203 123.033 122.820 0.017 0.000 1.930 311 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 311 A C 1.359 178.954 177.584 0.018 0.000 1.175 311 A CA 0.691 52.738 52.037 0.018 0.000 0.627 311 A CB -0.429 18.582 19.000 0.019 0.000 0.815 311 A HN 0.391 nan 8.150 nan 0.000 0.443 312 Q N 1.249 121.062 119.800 0.022 0.000 2.289 312 Q HA 0.131 4.471 4.340 -0.000 0.000 0.273 312 Q C -0.413 175.601 176.000 0.023 0.000 1.029 312 Q CA 0.044 55.861 55.803 0.024 0.000 0.896 312 Q CB 0.509 29.266 28.738 0.031 0.000 1.182 312 Q HN 0.556 nan 8.270 nan 0.000 0.385 313 E N 3.774 123.986 120.200 0.021 0.000 2.392 313 E HA 0.125 4.475 4.350 -0.000 0.000 0.256 313 E C -1.829 174.787 176.600 0.028 0.000 1.145 313 E CA -1.405 55.008 56.400 0.021 0.000 0.929 313 E CB 0.194 29.905 29.700 0.017 0.000 0.998 313 E HN 0.460 nan 8.360 nan 0.000 0.442 314 P HA 0.033 nan 4.420 nan 0.000 0.274 314 P C -0.477 176.850 177.300 0.045 0.000 1.264 314 P CA -0.169 62.955 63.100 0.040 0.000 0.795 314 P CB 0.508 32.230 31.700 0.038 0.000 1.064 315 V N -0.403 119.550 119.914 0.065 0.000 2.850 315 V HA 0.293 4.413 4.120 -0.000 0.000 0.315 315 V C 0.629 176.771 176.094 0.080 0.000 1.064 315 V CA -0.571 61.770 62.300 0.070 0.000 0.979 315 V CB 1.558 33.447 31.823 0.109 0.000 1.039 315 V HN 0.719 nan 8.190 nan 0.000 0.452 316 S N 2.233 117.970 115.700 0.062 0.000 2.439 316 S HA 0.299 4.769 4.470 -0.000 0.000 0.282 316 S C 0.970 175.648 174.600 0.131 0.000 1.170 316 S CA -0.534 57.706 58.200 0.066 0.000 1.054 316 S CB 0.107 63.332 63.200 0.042 0.000 0.956 316 S HN 0.563 nan 8.310 nan 0.000 0.490 317 L N 3.359 124.658 121.223 0.127 0.000 2.187 317 L HA -0.072 4.268 4.340 -0.000 0.000 0.213 317 L C 0.427 177.402 176.870 0.175 0.000 1.100 317 L CA 1.129 56.076 54.840 0.178 0.000 0.765 317 L CB -0.301 41.782 42.059 0.039 0.000 0.904 317 L HN 0.635 nan 8.230 nan 0.000 0.437 318 E N -0.570 119.661 120.200 0.052 0.000 2.121 318 E HA 0.369 4.719 4.350 -0.000 0.000 0.255 318 E C -0.527 176.228 176.600 0.258 0.000 0.906 318 E CA -0.137 56.262 56.400 -0.001 0.000 0.745 318 E CB 1.180 30.607 29.700 -0.454 0.000 1.155 318 E HN -0.121 nan 8.360 nan 0.000 0.424 319 T N 2.520 117.294 114.554 0.367 0.000 2.896 319 T HA 0.483 4.833 4.350 -0.000 0.000 0.297 319 T C -2.618 172.195 174.700 0.188 0.000 1.108 319 T CA -2.055 60.163 62.100 0.196 0.000 1.004 319 T CB 1.664 70.501 68.868 -0.053 0.000 1.159 319 T HN 0.087 nan 8.240 nan 0.000 0.499 320 P HA 0.270 nan 4.420 nan 0.000 0.271 320 P C -0.712 176.604 177.300 0.026 0.000 1.233 320 P CA -0.223 62.861 63.100 -0.028 0.000 0.764 320 P CB 0.230 31.898 31.700 -0.052 0.000 0.825 321 I N 1.598 122.228 120.570 0.099 0.000 2.982 321 I HA 0.517 4.687 4.170 -0.000 0.000 0.312 321 I C 1.544 177.732 176.117 0.118 0.000 1.041 321 I CA -0.538 60.872 61.300 0.183 0.000 1.053 321 I CB 0.385 38.712 38.000 0.545 0.000 1.248 321 I HN 0.602 nan 8.210 nan 0.000 0.471 322 G N 2.523 111.368 108.800 0.075 0.000 2.627 322 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.312 322 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.312 322 G C -0.089 174.819 174.900 0.013 0.000 1.299 322 G CA 0.620 45.732 45.100 0.019 0.000 0.989 322 G HN 0.786 nan 8.290 nan 0.000 0.547 323 D N 1.197 121.602 120.400 0.009 0.000 2.383 323 D HA 0.375 5.015 4.640 -0.000 0.000 0.252 323 D C 1.493 177.794 176.300 0.001 0.000 1.166 323 D CA 0.048 54.049 54.000 0.001 0.000 0.879 323 D CB 0.683 41.482 40.800 -0.001 0.000 1.164 323 D HN 0.390 nan 8.370 nan 0.000 0.462 324 E N 2.584 122.778 120.200 -0.010 0.000 2.483 324 E HA -0.200 4.150 4.350 -0.000 0.000 0.205 324 E C 1.413 177.985 176.600 -0.046 0.000 1.075 324 E CA 0.683 57.067 56.400 -0.026 0.000 0.889 324 E CB 0.024 29.706 29.700 -0.030 0.000 0.816 324 E HN 0.505 nan 8.360 nan 0.000 0.567 325 K N 0.911 121.291 120.400 -0.033 0.000 1.981 325 K HA -0.178 4.142 4.320 -0.000 0.000 0.228 325 K C 0.524 177.077 176.600 -0.077 0.000 1.050 325 K CA 1.880 58.142 56.287 -0.041 0.000 1.001 325 K CB -0.158 32.330 32.500 -0.021 0.000 0.738 325 K HN 0.311 nan 8.250 nan 0.000 0.447 326 D N -0.854 119.501 120.400 -0.075 0.000 3.118 326 D HA 0.066 4.706 4.640 -0.000 0.000 0.286 326 D C -1.294 174.946 176.300 -0.100 0.000 1.255 326 D CA -0.191 53.731 54.000 -0.130 0.000 0.748 326 D CB 0.650 41.402 40.800 -0.081 0.000 1.332 326 D HN -0.055 nan 8.370 nan 0.000 0.575 327 S N 1.071 116.709 115.700 -0.103 0.000 2.640 327 S HA 0.489 4.959 4.470 -0.000 0.000 0.320 327 S C -1.157 173.471 174.600 0.048 0.000 1.097 327 S CA -0.537 57.704 58.200 0.068 0.000 1.092 327 S CB 0.339 63.680 63.200 0.235 0.000 0.988 327 S HN 0.301 nan 8.310 nan 0.000 0.470 328 F N 5.399 125.341 119.950 -0.013 0.000 2.361 328 F HA 0.296 4.823 4.527 0.000 0.000 0.364 328 F C 0.956 176.587 175.800 -0.282 0.000 1.120 328 F CA -0.852 57.110 58.000 -0.063 0.000 1.102 328 F CB 0.804 39.757 39.000 -0.077 0.000 1.183 328 F HN 0.756 nan 8.300 nan 0.000 0.476 329 Y N 3.432 123.781 120.300 0.082 0.000 2.096 329 Y HA -0.301 4.249 4.550 -0.000 0.000 0.278 329 Y C 2.301 178.102 175.900 -0.164 0.000 1.192 329 Y CA 2.094 60.237 58.100 0.071 0.000 1.143 329 Y CB -0.744 37.853 38.460 0.229 0.000 0.963 329 Y HN 0.645 nan 8.280 nan 0.000 0.505 330 G N -0.906 107.885 108.800 -0.015 0.000 2.516 330 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.221 330 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.221 330 G C 1.457 176.196 174.900 -0.268 0.000 1.107 330 G CA 1.113 46.126 45.100 -0.145 0.000 0.747 330 G HN 0.409 nan 8.290 nan 0.000 0.567 331 D N -0.477 119.640 120.400 -0.472 0.000 2.317 331 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 331 D C 1.625 177.678 176.300 -0.412 0.000 0.966 331 D CA 0.276 53.993 54.000 -0.472 0.000 0.876 331 D CB 0.032 40.506 40.800 -0.544 0.000 0.927 331 D HN 0.346 nan 8.370 nan 0.000 0.519 332 F N 0.477 120.373 119.950 -0.090 0.000 2.530 332 F HA 0.235 4.762 4.527 -0.000 0.000 0.292 332 F C 1.284 176.993 175.800 -0.152 0.000 1.109 332 F CA -0.289 57.636 58.000 -0.126 0.000 1.450 332 F CB -0.395 38.500 39.000 -0.175 0.000 1.114 332 F HN -0.193 nan 8.300 nan 0.000 0.560 333 I N 2.180 122.716 120.570 -0.057 0.000 2.556 333 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 333 I C -1.814 174.287 176.117 -0.027 0.000 1.114 333 I CA -1.597 59.667 61.300 -0.061 0.000 1.418 333 I CB 0.088 38.032 38.000 -0.095 0.000 1.394 333 I HN -0.145 nan 8.210 nan 0.000 0.552 334 P HA 0.192 nan 4.420 nan 0.000 0.302 334 P C -1.182 176.121 177.300 0.004 0.000 1.307 334 P CA -0.459 62.642 63.100 0.002 0.000 0.754 334 P CB 0.527 32.234 31.700 0.012 0.000 1.298 335 D N -0.401 120.006 120.400 0.012 0.000 2.646 335 D HA 0.068 4.708 4.640 -0.000 0.000 0.245 335 D C 0.112 176.448 176.300 0.060 0.000 1.099 335 D CA -0.407 53.608 54.000 0.026 0.000 0.849 335 D CB 1.757 42.550 40.800 -0.011 0.000 1.448 335 D HN 0.374 nan 8.370 nan 0.000 0.489 336 E N 2.883 123.161 120.200 0.130 0.000 2.175 336 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 336 E C 1.560 178.262 176.600 0.171 0.000 0.934 336 E CA 0.393 56.867 56.400 0.124 0.000 0.870 336 E CB -0.272 29.477 29.700 0.081 0.000 0.838 336 E HN 0.662 nan 8.360 nan 0.000 0.474 337 H N 2.019 121.086 119.070 -0.005 0.000 2.319 337 H HA 0.021 4.577 4.556 -0.000 0.000 0.299 337 H C 0.953 176.279 175.328 -0.003 0.000 1.092 337 H CA 0.178 56.223 56.048 -0.004 0.000 1.302 337 H CB -0.296 29.464 29.762 -0.005 0.000 1.373 337 H HN -0.020 nan 8.280 nan 0.000 0.497 338 L N 3.414 124.707 121.223 0.117 0.000 2.559 338 L HA 0.039 4.379 4.340 -0.000 0.000 0.274 338 L C -2.089 174.805 176.870 0.040 0.000 1.205 338 L CA -1.547 53.317 54.840 0.040 0.000 0.907 338 L CB -0.047 42.006 42.059 -0.011 0.000 1.153 338 L HN -0.047 nan 8.230 nan 0.000 0.490 339 P HA 0.056 nan 4.420 nan 0.000 0.274 339 P C -0.460 176.849 177.300 0.016 0.000 1.291 339 P CA -0.339 62.776 63.100 0.024 0.000 0.815 339 P CB 0.545 32.258 31.700 0.021 0.000 0.897 340 S N 4.605 120.314 115.700 0.016 0.000 2.549 340 S HA 0.067 4.537 4.470 -0.000 0.000 0.286 340 S C -1.421 173.186 174.600 0.011 0.000 1.314 340 S CA -0.786 57.421 58.200 0.012 0.000 1.062 340 S CB -0.107 63.101 63.200 0.013 0.000 0.865 340 S HN 0.268 nan 8.310 nan 0.000 0.498 341 P HA -0.359 nan 4.420 nan 0.000 0.235 341 P C 1.785 179.090 177.300 0.009 0.000 1.116 341 P CA 2.225 65.329 63.100 0.007 0.000 0.991 341 P CB -0.610 31.094 31.700 0.006 0.000 0.764 342 V N -2.551 117.368 119.914 0.010 0.000 2.317 342 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 342 V C 1.716 177.817 176.094 0.012 0.000 1.065 342 V CA 2.706 65.013 62.300 0.011 0.000 1.049 342 V CB -1.622 30.208 31.823 0.012 0.000 0.651 342 V HN 0.069 nan 8.190 nan 0.000 0.450 343 D N 1.119 121.526 120.400 0.013 0.000 2.194 343 D HA 0.116 4.756 4.640 -0.000 0.000 0.204 343 D C 2.261 178.568 176.300 0.013 0.000 0.964 343 D CA 1.573 55.582 54.000 0.014 0.000 0.846 343 D CB -0.294 40.516 40.800 0.017 0.000 0.962 343 D HN 0.607 nan 8.370 nan 0.000 0.490 344 A N 1.067 123.894 122.820 0.011 0.000 1.969 344 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 344 A C 2.271 179.860 177.584 0.008 0.000 1.169 344 A CA 1.693 53.736 52.037 0.010 0.000 0.635 344 A CB -0.456 18.549 19.000 0.008 0.000 0.810 344 A HN 0.221 nan 8.150 nan 0.000 0.445 345 A N -0.968 121.857 122.820 0.008 0.000 1.929 345 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 345 A C 2.277 179.865 177.584 0.007 0.000 1.176 345 A CA 2.109 54.150 52.037 0.007 0.000 0.628 345 A CB -1.142 17.862 19.000 0.006 0.000 0.816 345 A HN 0.399 nan 8.150 nan 0.000 0.444 346 T N -0.087 114.473 114.554 0.010 0.000 2.595 346 T HA -0.208 4.142 4.350 -0.000 0.000 0.264 346 T C 2.080 176.786 174.700 0.011 0.000 1.058 346 T CA 1.977 64.084 62.100 0.012 0.000 1.166 346 T CB -0.368 68.510 68.868 0.016 0.000 0.863 346 T HN 0.471 nan 8.240 nan 0.000 0.415 347 Q N 0.692 120.499 119.800 0.011 0.000 2.248 347 Q HA -0.055 4.285 4.340 -0.000 0.000 0.208 347 Q C 2.565 178.570 176.000 0.008 0.000 0.984 347 Q CA 1.177 56.986 55.803 0.011 0.000 0.875 347 Q CB -0.478 28.266 28.738 0.011 0.000 0.910 347 Q HN 0.353 nan 8.270 nan 0.000 0.433 348 S N -0.660 115.044 115.700 0.007 0.000 2.338 348 S HA -0.053 4.417 4.470 -0.000 0.000 0.218 348 S C 1.510 176.112 174.600 0.003 0.000 1.032 348 S CA 0.651 58.854 58.200 0.005 0.000 0.999 348 S CB -0.190 63.012 63.200 0.004 0.000 0.905 348 S HN 0.271 nan 8.310 nan 0.000 0.439 349 L N 1.768 122.992 121.223 0.002 0.000 2.017 349 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 349 L C 2.364 179.233 176.870 -0.002 0.000 1.073 349 L CA 1.495 56.333 54.840 -0.002 0.000 0.745 349 L CB -1.483 40.572 42.059 -0.006 0.000 0.894 349 L HN 0.401 nan 8.230 nan 0.000 0.432 350 L N -0.741 120.483 121.223 0.002 0.000 1.971 350 L HA -0.281 4.059 4.340 -0.000 0.000 0.215 350 L C 2.522 179.395 176.870 0.006 0.000 1.072 350 L CA 2.132 56.975 54.840 0.005 0.000 0.758 350 L CB -0.326 41.740 42.059 0.012 0.000 0.889 350 L HN 0.149 nan 8.230 nan 0.000 0.433 351 S N -0.329 115.375 115.700 0.007 0.000 2.402 351 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 351 S C 1.681 176.284 174.600 0.006 0.000 1.021 351 S CA 1.571 59.775 58.200 0.008 0.000 0.974 351 S CB -0.309 62.896 63.200 0.008 0.000 0.800 351 S HN 0.544 nan 8.310 nan 0.000 0.484 352 E N 0.749 120.951 120.200 0.004 0.000 2.107 352 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 352 E C 2.058 178.660 176.600 0.004 0.000 0.982 352 E CA 0.866 57.269 56.400 0.004 0.000 0.809 352 E CB -0.022 29.679 29.700 0.002 0.000 0.756 352 E HN 0.341 nan 8.360 nan 0.000 0.459 353 E N 0.480 120.680 120.200 0.000 0.000 2.112 353 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 353 E C 1.834 178.436 176.600 0.004 0.000 0.979 353 E CA 0.483 56.882 56.400 -0.002 0.000 0.814 353 E CB 0.098 29.789 29.700 -0.015 0.000 0.762 353 E HN 0.135 nan 8.360 nan 0.000 0.460 354 L N 0.417 121.644 121.223 0.006 0.000 2.093 354 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 354 L C 2.365 179.245 176.870 0.016 0.000 1.085 354 L CA 1.175 56.022 54.840 0.012 0.000 0.755 354 L CB -0.218 41.849 42.059 0.013 0.000 0.904 354 L HN 0.159 nan 8.230 nan 0.000 0.435 355 E N -0.034 120.174 120.200 0.013 0.000 2.152 355 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 355 E C 2.086 178.697 176.600 0.017 0.000 0.983 355 E CA 0.722 57.130 56.400 0.014 0.000 0.818 355 E CB 0.235 29.941 29.700 0.011 0.000 0.758 355 E HN 0.390 nan 8.360 nan 0.000 0.467 356 K N -0.024 120.388 120.400 0.019 0.000 2.062 356 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 356 K C 2.128 178.752 176.600 0.040 0.000 1.051 356 K CA 0.840 57.143 56.287 0.026 0.000 0.941 356 K CB -0.023 32.493 32.500 0.027 0.000 0.719 356 K HN 0.017 nan 8.250 nan 0.000 0.440 357 A N 2.139 124.986 122.820 0.045 0.000 1.877 357 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 357 A C 2.211 179.824 177.584 0.049 0.000 1.186 357 A CA 1.500 53.576 52.037 0.065 0.000 0.620 357 A CB -0.706 18.328 19.000 0.057 0.000 0.822 357 A HN 0.341 nan 8.150 nan 0.000 0.443 358 L N 0.609 121.852 121.223 0.034 0.000 2.137 358 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 358 L C 2.190 179.072 176.870 0.021 0.000 1.085 358 L CA 3.099 57.955 54.840 0.025 0.000 0.760 358 L CB -1.046 41.025 42.059 0.019 0.000 0.893 358 L HN 0.410 nan 8.230 nan 0.000 0.434 359 S N -1.006 114.706 115.700 0.020 0.000 2.388 359 S HA 0.001 4.471 4.470 -0.000 0.000 0.223 359 S C 1.758 176.363 174.600 0.009 0.000 1.034 359 S CA 0.255 58.463 58.200 0.013 0.000 0.963 359 S CB -0.537 62.670 63.200 0.012 0.000 0.827 359 S HN 0.540 nan 8.310 nan 0.000 0.481 360 K N 1.023 121.431 120.400 0.013 0.000 2.574 360 K HA 0.236 4.556 4.320 -0.000 0.000 0.193 360 K C 0.324 176.920 176.600 -0.007 0.000 1.035 360 K CA 0.077 56.362 56.287 -0.004 0.000 0.982 360 K CB -0.396 32.098 32.500 -0.010 0.000 0.795 360 K HN 0.425 nan 8.250 nan 0.000 0.491 361 L N 1.343 122.571 121.223 0.008 0.000 2.322 361 L HA 0.127 4.467 4.340 -0.000 0.000 0.279 361 L C -0.160 176.712 176.870 0.004 0.000 1.036 361 L CA -0.358 54.487 54.840 0.009 0.000 0.807 361 L CB 1.606 43.678 42.059 0.022 0.000 1.226 361 L HN -0.067 nan 8.230 nan 0.000 0.433 362 S N 1.736 117.436 115.700 0.001 0.000 2.558 362 S HA -0.076 4.394 4.470 -0.000 0.000 0.293 362 S C 0.911 175.514 174.600 0.004 0.000 1.292 362 S CA -0.042 58.158 58.200 0.000 0.000 1.063 362 S CB 0.897 64.097 63.200 -0.001 0.000 0.831 362 S HN 0.760 nan 8.310 nan 0.000 0.499 363 E N 4.612 124.813 120.200 0.003 0.000 2.085 363 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 363 E C 1.747 178.350 176.600 0.005 0.000 0.994 363 E CA 1.194 57.597 56.400 0.005 0.000 0.801 363 E CB -0.206 29.496 29.700 0.003 0.000 0.743 363 E HN 0.567 nan 8.360 nan 0.000 0.453 364 R N 0.071 120.573 120.500 0.004 0.000 2.234 364 R HA -0.285 4.055 4.340 -0.000 0.000 0.241 364 R C 1.965 178.268 176.300 0.005 0.000 1.115 364 R CA 2.392 58.494 56.100 0.003 0.000 0.913 364 R CB -0.351 29.950 30.300 0.002 0.000 0.911 364 R HN 0.244 nan 8.270 nan 0.000 0.430 365 E N -1.799 118.404 120.200 0.006 0.000 2.473 365 E HA 0.189 4.539 4.350 -0.000 0.000 0.204 365 E C 1.107 177.713 176.600 0.011 0.000 0.994 365 E CA 0.542 56.947 56.400 0.008 0.000 0.945 365 E CB 0.681 30.386 29.700 0.007 0.000 0.990 365 E HN 0.412 nan 8.360 nan 0.000 0.493 366 A N 0.302 123.130 122.820 0.012 0.000 1.874 366 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 366 A C 1.808 179.400 177.584 0.014 0.000 1.189 366 A CA 1.060 53.106 52.037 0.016 0.000 0.615 366 A CB -0.233 18.777 19.000 0.018 0.000 0.830 366 A HN 0.166 nan 8.150 nan 0.000 0.443 367 M N -0.323 119.284 119.600 0.011 0.000 2.175 367 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 367 M C 2.116 178.422 176.300 0.009 0.000 1.063 367 M CA 0.839 56.145 55.300 0.010 0.000 1.119 367 M CB -1.425 31.180 32.600 0.008 0.000 1.377 367 M HN 0.171 nan 8.290 nan 0.000 0.415 368 V N 0.371 120.290 119.914 0.008 0.000 2.252 368 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 368 V C 2.351 178.450 176.094 0.009 0.000 1.056 368 V CA 1.774 64.079 62.300 0.007 0.000 1.022 368 V CB -0.586 31.241 31.823 0.007 0.000 0.641 368 V HN 0.416 nan 8.190 nan 0.000 0.445 369 L N -0.561 120.668 121.223 0.011 0.000 2.418 369 L HA -0.026 4.314 4.340 -0.000 0.000 0.218 369 L C 2.477 179.354 176.870 0.013 0.000 1.125 369 L CA 0.903 55.750 54.840 0.012 0.000 0.835 369 L CB -0.534 41.534 42.059 0.014 0.000 0.953 369 L HN 0.234 nan 8.230 nan 0.000 0.454 370 K N 0.995 121.403 120.400 0.013 0.000 2.076 370 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 370 K C 1.954 178.561 176.600 0.011 0.000 1.051 370 K CA 1.283 57.578 56.287 0.014 0.000 0.949 370 K CB 0.072 32.580 32.500 0.015 0.000 0.726 370 K HN 0.302 nan 8.250 nan 0.000 0.443 371 L N 0.180 121.408 121.223 0.010 0.000 2.162 371 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 371 L C 2.650 179.524 176.870 0.007 0.000 1.086 371 L CA 0.484 55.328 54.840 0.008 0.000 0.778 371 L CB -0.253 41.811 42.059 0.007 0.000 0.928 371 L HN 0.046 nan 8.230 nan 0.000 0.446 372 R N 0.490 120.994 120.500 0.007 0.000 2.092 372 R HA -0.096 4.244 4.340 -0.000 0.000 0.231 372 R C 2.174 178.478 176.300 0.007 0.000 1.119 372 R CA 1.427 57.531 56.100 0.006 0.000 0.970 372 R CB 0.000 30.304 30.300 0.006 0.000 0.864 372 R HN 0.122 nan 8.270 nan 0.000 0.440 373 K N -2.023 118.382 120.400 0.008 0.000 2.168 373 K HA 0.166 4.486 4.320 -0.000 0.000 0.201 373 K C 1.701 178.307 176.600 0.009 0.000 1.049 373 K CA 1.261 57.553 56.287 0.009 0.000 0.974 373 K CB 0.095 32.601 32.500 0.011 0.000 0.792 373 K HN 0.315 nan 8.250 nan 0.000 0.463 374 G N 0.877 109.683 108.800 0.010 0.000 2.986 374 G HA2 0.008 3.968 3.960 -0.000 0.000 0.213 374 G HA3 0.008 3.968 3.960 -0.000 0.000 0.213 374 G C 1.317 176.222 174.900 0.008 0.000 1.156 374 G CA -0.003 45.103 45.100 0.010 0.000 0.763 374 G HN 0.178 nan 8.290 nan 0.000 0.547 375 L N -1.650 119.577 121.223 0.007 0.000 2.445 375 L HA 0.556 4.896 4.340 -0.000 0.000 0.207 375 L C 1.918 178.791 176.870 0.005 0.000 1.053 375 L CA 0.851 55.695 54.840 0.006 0.000 0.841 375 L CB 0.104 42.167 42.059 0.006 0.000 1.074 375 L HN 0.079 nan 8.230 nan 0.000 0.479 376 I N -1.190 119.383 120.570 0.004 0.000 4.083 376 I HA 0.242 4.412 4.170 -0.000 0.000 0.240 376 I C -0.505 175.613 176.117 0.003 0.000 1.088 376 I CA -0.307 60.995 61.300 0.003 0.000 1.651 376 I CB 0.451 38.453 38.000 0.003 0.000 1.573 376 I HN 0.015 nan 8.210 nan 0.000 0.451 377 D N 0.779 121.180 120.400 0.002 0.000 2.964 377 D HA 0.377 5.017 4.640 -0.000 0.000 0.234 377 D C -0.262 176.040 176.300 0.002 0.000 1.223 377 D CA 0.119 54.120 54.000 0.002 0.000 0.889 377 D CB 2.087 42.888 40.800 0.000 0.000 1.609 377 D HN 0.391 nan 8.370 nan 0.000 0.523 385 E N 0.260 120.461 120.200 0.002 0.000 2.095 385 E HA -0.178 4.172 4.350 -0.000 0.000 0.212 385 E C 2.550 179.151 176.600 0.002 0.000 1.044 385 E CA 3.826 60.227 56.400 0.003 0.000 0.857 385 E CB -1.467 28.234 29.700 0.002 0.000 0.764 385 E HN 1.878 nan 8.360 nan 0.000 0.462 386 V N 0.652 120.567 119.914 0.001 0.000 2.255 386 V HA 0.115 4.235 4.120 -0.000 0.000 0.247 386 V C 2.899 178.993 176.094 0.001 0.000 1.051 386 V CA 3.150 65.451 62.300 0.001 0.000 1.018 386 V CB -1.204 30.619 31.823 0.001 0.000 0.641 386 V HN 0.653 nan 8.190 nan 0.000 0.445 387 G N -1.108 107.692 108.800 0.001 0.000 2.776 387 G HA2 0.185 4.145 3.960 -0.000 0.000 0.209 387 G HA3 0.185 4.145 3.960 -0.000 0.000 0.209 387 G C 1.516 176.417 174.900 0.002 0.000 1.145 387 G CA 1.316 46.417 45.100 0.001 0.000 0.791 387 G HN 0.984 nan 8.290 nan 0.000 0.530 388 A N -0.055 122.766 122.820 0.002 0.000 1.903 388 A HA 0.540 4.860 4.320 -0.000 0.000 0.213 388 A C 1.296 178.882 177.584 0.003 0.000 1.185 388 A CA 0.949 52.988 52.037 0.003 0.000 0.628 388 A CB -0.469 18.533 19.000 0.004 0.000 0.830 388 A HN 0.681 nan 8.150 nan 0.000 0.446 389 F N -2.036 117.916 119.950 0.003 0.000 2.379 389 F HA 0.533 5.060 4.527 -0.000 0.000 0.332 389 F C 1.419 177.220 175.800 0.002 0.000 1.096 389 F CA -1.355 56.647 58.000 0.003 0.000 1.105 389 F CB -0.842 38.159 39.000 0.002 0.000 1.189 389 F HN 0.570 nan 8.300 nan 0.000 0.515 390 F N 1.140 121.091 119.950 0.002 0.000 2.001 390 F HA 0.218 4.745 4.527 -0.000 0.000 0.301 390 F C 2.162 177.963 175.800 0.001 0.000 1.293 390 F CA 2.388 60.389 58.000 0.001 0.000 1.196 390 F CB -1.223 37.778 39.000 0.001 0.000 0.944 390 F HN 0.891 nan 8.300 nan 0.000 0.525 391 G N -0.715 108.086 108.800 0.001 0.000 2.576 391 G HA2 0.310 4.270 3.960 -0.000 0.000 0.210 391 G HA3 0.310 4.270 3.960 -0.000 0.000 0.210 391 G C 0.584 175.484 174.900 0.000 0.000 1.143 391 G CA 0.736 45.836 45.100 0.000 0.000 0.819 391 G HN 0.699 nan 8.290 nan 0.000 0.534 392 V N 3.219 123.133 119.914 0.000 0.000 2.493 392 V HA 0.161 4.281 4.120 -0.000 0.000 0.292 392 V C 1.000 177.094 176.094 0.000 0.000 1.016 392 V CA -0.254 62.046 62.300 0.000 0.000 1.097 392 V CB -0.073 31.751 31.823 0.000 0.000 0.947 392 V HN 0.232 nan 8.190 nan 0.000 0.479 393 T N 5.512 120.066 114.554 0.000 0.000 2.652 393 T HA 0.051 4.401 4.350 -0.000 0.000 0.345 393 T C 1.606 176.306 174.700 0.000 0.000 1.051 393 T CA -0.170 61.930 62.100 0.000 0.000 1.021 393 T CB 0.303 69.171 68.868 -0.000 0.000 1.141 393 T HN 0.690 nan 8.240 nan 0.000 0.518 394 R N 0.490 120.990 120.500 0.000 0.000 2.091 394 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 394 R C 2.460 178.760 176.300 0.000 0.000 1.136 394 R CA 1.676 57.777 56.100 0.000 0.000 0.959 394 R CB -0.420 29.880 30.300 0.000 0.000 0.856 394 R HN 0.677 nan 8.270 nan 0.000 0.437 395 E N 1.031 121.231 120.200 -0.001 0.000 2.097 395 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 395 E C 2.002 178.601 176.600 -0.001 0.000 1.000 395 E CA 1.368 57.767 56.400 -0.001 0.000 0.804 395 E CB 0.069 29.768 29.700 -0.002 0.000 0.740 395 E HN 0.083 nan 8.360 nan 0.000 0.454 396 R N -0.145 120.355 120.500 -0.001 0.000 2.153 396 R HA 0.053 4.393 4.340 -0.000 0.000 0.218 396 R C 2.323 178.623 176.300 0.000 0.000 1.072 396 R CA 0.731 56.831 56.100 -0.001 0.000 0.990 396 R CB -0.299 30.001 30.300 -0.000 0.000 0.889 396 R HN 0.373 nan 8.270 nan 0.000 0.452 397 I N 0.466 121.037 120.570 0.001 0.000 2.072 397 I HA -0.298 3.872 4.170 -0.000 0.000 0.235 397 I C 2.806 178.925 176.117 0.003 0.000 1.058 397 I CA 1.292 62.594 61.300 0.002 0.000 1.320 397 I CB -0.485 37.517 38.000 0.003 0.000 1.047 397 I HN 0.094 nan 8.210 nan 0.000 0.397 398 R N 0.932 121.433 120.500 0.002 0.000 2.117 398 R HA -0.246 4.094 4.340 -0.000 0.000 0.243 398 R C 2.249 178.549 176.300 0.000 0.000 1.143 398 R CA 1.716 57.817 56.100 0.002 0.000 0.968 398 R CB -0.340 29.961 30.300 0.000 0.000 0.863 398 R HN 0.454 nan 8.270 nan 0.000 0.444 399 Q N 0.426 120.226 119.800 -0.001 0.000 1.985 399 Q HA -0.187 4.153 4.340 -0.000 0.000 0.207 399 Q C 2.284 178.283 176.000 -0.002 0.000 0.996 399 Q CA 2.322 58.123 55.803 -0.003 0.000 0.851 399 Q CB -0.198 28.538 28.738 -0.003 0.000 0.921 399 Q HN 0.483 nan 8.270 nan 0.000 0.418 400 I N 0.307 120.877 120.570 0.001 0.000 2.500 400 I HA -0.196 3.974 4.170 -0.000 0.000 0.252 400 I C 2.372 178.493 176.117 0.007 0.000 1.142 400 I CA 0.837 62.139 61.300 0.003 0.000 1.451 400 I CB -0.313 37.689 38.000 0.003 0.000 1.093 400 I HN 0.187 nan 8.210 nan 0.000 0.430 401 E N 2.088 122.292 120.200 0.007 0.000 2.021 401 E HA -0.277 4.073 4.350 -0.000 0.000 0.200 401 E C 1.794 178.402 176.600 0.013 0.000 1.015 401 E CA 2.019 58.426 56.400 0.011 0.000 0.824 401 E CB -0.509 29.197 29.700 0.010 0.000 0.762 401 E HN 0.337 nan 8.360 nan 0.000 0.454 402 N N -0.285 118.420 118.700 0.009 0.000 2.396 402 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 402 N C 1.312 176.823 175.510 0.002 0.000 1.028 402 N CA 0.824 53.878 53.050 0.007 0.000 0.893 402 N CB 0.070 38.557 38.487 0.001 0.000 0.967 402 N HN 0.148 nan 8.380 nan 0.000 0.440 403 K N 0.541 120.941 120.400 0.000 0.000 2.242 403 K HA 0.197 4.517 4.320 -0.000 0.000 0.200 403 K C 1.738 178.343 176.600 0.008 0.000 1.050 403 K CA 0.212 56.496 56.287 -0.005 0.000 0.981 403 K CB 0.096 32.591 32.500 -0.009 0.000 0.795 403 K HN 0.038 nan 8.250 nan 0.000 0.477 404 A N 0.954 123.783 122.820 0.016 0.000 1.935 404 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 404 A C 2.123 179.735 177.584 0.047 0.000 1.178 404 A CA 0.651 52.705 52.037 0.027 0.000 0.640 404 A CB -0.380 18.633 19.000 0.022 0.000 0.825 404 A HN 0.153 nan 8.150 nan 0.000 0.447 405 L N -0.299 120.950 121.223 0.043 0.000 2.131 405 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 405 L C 2.474 179.390 176.870 0.077 0.000 1.092 405 L CA 1.604 56.477 54.840 0.056 0.000 0.759 405 L CB -0.217 41.868 42.059 0.043 0.000 0.903 405 L HN 0.320 nan 8.230 nan 0.000 0.435 406 R N -1.393 119.146 120.500 0.064 0.000 2.112 406 R HA -0.053 4.287 4.340 -0.000 0.000 0.216 406 R C 2.194 178.568 176.300 0.123 0.000 1.080 406 R CA 0.693 56.840 56.100 0.078 0.000 0.996 406 R CB -0.121 30.169 30.300 -0.017 0.000 0.902 406 R HN 0.093 nan 8.270 nan 0.000 0.449 407 K N 0.661 121.115 120.400 0.091 0.000 2.097 407 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 407 K C 1.855 178.597 176.600 0.236 0.000 1.050 407 K CA 0.797 57.160 56.287 0.126 0.000 0.938 407 K CB -0.016 32.523 32.500 0.064 0.000 0.718 407 K HN 0.006 nan 8.250 nan 0.000 0.442 408 L N 1.365 122.715 121.223 0.212 0.000 2.056 408 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 408 L C 2.063 179.034 176.870 0.168 0.000 1.078 408 L CA 1.911 56.919 54.840 0.280 0.000 0.749 408 L CB -0.805 41.349 42.059 0.158 0.000 0.901 408 L HN 0.334 nan 8.230 nan 0.000 0.433 409 K N -2.245 118.242 120.400 0.144 0.000 2.167 409 K HA -0.188 4.132 4.320 -0.000 0.000 0.203 409 K C 2.032 178.679 176.600 0.080 0.000 1.052 409 K CA 1.145 57.485 56.287 0.088 0.000 0.956 409 K CB -0.527 32.060 32.500 0.144 0.000 0.735 409 K HN 0.063 nan 8.250 nan 0.000 0.451 410 Y N 1.976 122.286 120.300 0.017 0.000 2.457 410 Y HA -0.094 4.456 4.550 0.000 0.000 0.292 410 Y C 2.555 178.475 175.900 0.034 0.000 1.125 410 Y CA 1.179 59.291 58.100 0.020 0.000 1.254 410 Y CB -0.117 38.365 38.460 0.037 0.000 1.012 410 Y HN 0.379 nan 8.280 nan 0.000 0.555 411 H N -1.495 117.635 119.070 0.100 0.000 2.448 411 H HA 0.013 4.569 4.556 -0.000 0.000 0.292 411 H C 1.056 176.378 175.328 -0.009 0.000 1.035 411 H CA 1.193 57.265 56.048 0.039 0.000 1.349 411 H CB 0.114 29.900 29.762 0.040 0.000 1.425 411 H HN 0.168 nan 8.280 nan 0.000 0.539 412 E N 1.145 120.971 120.200 -0.623 0.000 2.418 412 E HA -0.021 4.329 4.350 -0.000 0.000 0.197 412 E C 2.043 178.471 176.600 -0.287 0.000 1.026 412 E CA 0.393 56.479 56.400 -0.523 0.000 0.862 412 E CB 0.174 29.631 29.700 -0.406 0.000 0.799 412 E HN 0.477 nan 8.360 nan 0.000 0.518 413 S N 0.405 115.956 115.700 -0.249 0.000 2.425 413 S HA 0.012 4.482 4.470 -0.000 0.000 0.225 413 S C 1.789 176.278 174.600 -0.184 0.000 1.024 413 S CA 0.323 58.367 58.200 -0.259 0.000 0.951 413 S CB 0.229 63.167 63.200 -0.436 0.000 0.796 413 S HN 0.250 nan 8.310 nan 0.000 0.498 414 R N 1.403 121.827 120.500 -0.127 0.000 2.078 414 R HA 0.004 4.344 4.340 -0.000 0.000 0.224 414 R C 0.560 176.820 176.300 -0.066 0.000 1.149 414 R CA 1.176 57.239 56.100 -0.062 0.000 0.916 414 R CB -1.407 28.899 30.300 0.010 0.000 0.821 414 R HN 0.209 nan 8.270 nan 0.000 0.434 415 T N 3.467 117.985 114.554 -0.060 0.000 3.455 415 T HA 0.153 4.503 4.350 -0.000 0.000 0.286 415 T C 0.137 174.772 174.700 -0.109 0.000 1.157 415 T CA -0.255 61.809 62.100 -0.059 0.000 1.090 415 T CB 0.052 68.910 68.868 -0.016 0.000 1.112 415 T HN -0.005 nan 8.240 nan 0.000 0.779 416 R N 3.001 123.434 120.500 -0.112 0.000 2.474 416 R HA 0.102 4.442 4.340 -0.000 0.000 0.339 416 R C 0.889 177.113 176.300 -0.127 0.000 1.033 416 R CA 0.326 56.343 56.100 -0.139 0.000 0.997 416 R CB -0.033 30.188 30.300 -0.131 0.000 0.963 416 R HN 0.678 nan 8.270 nan 0.000 0.438 417 K N 1.463 121.777 120.400 -0.143 0.000 2.424 417 K HA 0.091 4.411 4.320 -0.000 0.000 0.200 417 K C 1.377 177.891 176.600 -0.143 0.000 1.279 417 K CA 0.002 56.218 56.287 -0.118 0.000 0.918 417 K CB 0.206 32.650 32.500 -0.092 0.000 1.287 417 K HN 0.068 nan 8.250 nan 0.000 0.502 418 L N 1.671 122.788 121.223 -0.177 0.000 2.162 418 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 418 L C 2.242 178.904 176.870 -0.348 0.000 1.086 418 L CA 1.195 55.915 54.840 -0.200 0.000 0.778 418 L CB -0.507 41.453 42.059 -0.165 0.000 0.928 418 L HN 0.067 nan 8.230 nan 0.000 0.446 419 R N 0.942 121.200 120.500 -0.404 0.000 2.196 419 R HA -0.248 4.092 4.340 -0.000 0.000 0.244 419 R C 0.440 176.169 176.300 -0.951 0.000 1.121 419 R CA 1.955 57.667 56.100 -0.648 0.000 0.930 419 R CB -1.616 28.453 30.300 -0.386 0.000 0.890 419 R HN 0.199 nan 8.270 nan 0.000 0.435 420 D N 1.229 121.339 120.400 -0.483 0.000 2.376 420 D HA -0.041 4.599 4.640 -0.000 0.000 0.278 420 D C -0.597 175.535 176.300 -0.281 0.000 1.384 420 D CA 0.271 54.084 54.000 -0.311 0.000 1.033 420 D CB -0.460 40.258 40.800 -0.137 0.000 1.102 420 D HN 0.171 nan 8.370 nan 0.000 0.530 421 F N 2.554 122.492 119.950 -0.020 0.000 2.506 421 F HA -0.088 4.439 4.527 -0.000 0.000 0.387 421 F C 1.845 177.637 175.800 -0.013 0.000 1.053 421 F CA -0.235 57.755 58.000 -0.016 0.000 1.083 421 F CB 0.034 39.026 39.000 -0.014 0.000 1.010 421 F HN 0.264 nan 8.300 nan 0.000 0.551 422 L N 1.425 122.707 121.223 0.099 0.000 2.642 422 L HA -0.073 4.267 4.340 -0.000 0.000 0.236 422 L C 0.798 177.716 176.870 0.080 0.000 1.169 422 L CA 0.858 55.734 54.840 0.061 0.000 0.851 422 L CB -0.522 41.554 42.059 0.027 0.000 0.968 422 L HN 0.641 nan 8.230 nan 0.000 0.453 423 D N 0.000 120.476 120.400 0.127 0.000 6.856 423 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 423 D CA 0.000 54.054 54.000 0.091 0.000 0.868 423 D CB 0.000 40.840 40.800 0.066 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683