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 2y03_1_B DATA FIRST_RESID 33 DATA SEQUENCE AELLSQQWEA GMSLLMALVV LLIVAGNVLV IAAIGSTQRL QTLTNLFITS DATA SEQUENCE LACADLVVGL LVVPFGATLV VRGTWLWGSF LcELWTSLDV LCVTASIETL DATA SEQUENCE CVIAIDRYLA ITSPFRYQSL MTRARAKVII CTVWAISALV SFLPIMMHWW DATA SEQUENCE RDEDPQALKc YQDPGccDFV TNRAYAIASS IISFYIPLLI MIFVALRVYR DATA SEQUENCE EAKEQIRKID RXXXXXXXXX XXXXXXXXXX XXXXXXXXXA SKRKTSRVML DATA SEQUENCE MREHKALKTL GIIMGVFTLC WLPFFLVNIV NVFNRDLVPD WLFVAFNWLG DATA SEQUENCE YANSAMNPII YCRSPDFRKA FKRLLA 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 33 A HA 0.000 nan 4.320 nan 0.000 0.244 33 A C 0.000 177.575 177.584 -0.016 0.000 1.274 33 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 33 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 34 E N 0.567 120.762 120.200 -0.009 0.000 2.347 34 E HA 0.047 4.401 4.350 0.006 0.000 0.196 34 E C 1.569 178.173 176.600 0.007 0.000 1.008 34 E CA 0.864 57.262 56.400 -0.002 0.000 0.852 34 E CB -0.052 29.646 29.700 -0.003 0.000 0.783 34 E HN 0.654 nan 8.360 nan 0.000 0.505 35 L N 0.150 121.376 121.223 0.006 0.000 2.127 35 L HA -0.109 4.235 4.340 0.006 0.000 0.203 35 L C 2.218 179.103 176.870 0.025 0.000 1.080 35 L CA 0.193 55.041 54.840 0.012 0.000 0.768 35 L CB -0.134 41.928 42.059 0.006 0.000 0.924 35 L HN 0.193 nan 8.230 nan 0.000 0.444 36 L N -0.192 121.042 121.223 0.018 0.000 2.083 36 L HA -0.199 4.144 4.340 0.006 0.000 0.209 36 L C 2.817 179.727 176.870 0.066 0.000 1.083 36 L CA 2.014 56.871 54.840 0.029 0.000 0.752 36 L CB -0.913 41.142 42.059 -0.008 0.000 0.899 36 L HN 0.297 nan 8.230 nan 0.000 0.433 37 S N -1.396 114.331 115.700 0.046 0.000 2.357 37 S HA -0.222 4.251 4.470 0.006 0.000 0.221 37 S C 1.911 176.591 174.600 0.134 0.000 1.031 37 S CA 1.214 59.462 58.200 0.081 0.000 0.982 37 S CB -0.163 63.054 63.200 0.029 0.000 0.853 37 S HN 0.568 nan 8.310 nan 0.000 0.458 38 Q N 0.447 120.294 119.800 0.079 0.000 2.124 38 Q HA -0.178 4.165 4.340 0.006 0.000 0.202 38 Q C 2.468 178.507 176.000 0.064 0.000 0.977 38 Q CA 1.817 57.657 55.803 0.062 0.000 0.850 38 Q CB -0.226 28.531 28.738 0.031 0.000 0.901 38 Q HN 0.753 nan 8.270 nan 0.000 0.429 39 Q N -0.307 119.539 119.800 0.077 0.000 1.990 39 Q HA -0.222 4.121 4.340 0.006 0.000 0.200 39 Q C 1.810 177.859 176.000 0.080 0.000 0.980 39 Q CA 1.554 57.394 55.803 0.062 0.000 0.832 39 Q CB -0.326 28.449 28.738 0.063 0.000 0.897 39 Q HN 0.477 nan 8.270 nan 0.000 0.427 40 W N 1.647 122.924 121.300 -0.039 0.000 2.318 40 W HA -0.227 4.437 4.660 0.006 0.000 0.313 40 W C 1.956 178.448 176.519 -0.045 0.000 1.221 40 W CA 2.183 59.501 57.345 -0.046 0.000 1.266 40 W CB -0.142 29.289 29.460 -0.047 0.000 1.150 40 W HN 0.330 nan 8.180 nan 0.000 0.496 41 E N -0.515 119.816 120.200 0.218 0.000 2.070 41 E HA -0.276 4.078 4.350 0.006 0.000 0.197 41 E C 2.246 178.770 176.600 -0.127 0.000 1.004 41 E CA 1.637 58.065 56.400 0.047 0.000 0.805 41 E CB -0.539 29.232 29.700 0.119 0.000 0.744 41 E HN 0.339 nan 8.360 nan 0.000 0.451 42 A N 0.524 123.295 122.820 -0.082 0.000 1.929 42 A HA -0.025 4.299 4.320 0.006 0.000 0.216 42 A C 2.354 179.848 177.584 -0.149 0.000 1.176 42 A CA 1.418 53.398 52.037 -0.096 0.000 0.628 42 A CB -0.731 18.237 19.000 -0.053 0.000 0.816 42 A HN 0.370 nan 8.150 nan 0.000 0.444 43 G N -1.074 107.615 108.800 -0.186 0.000 2.443 43 G HA2 -0.126 3.837 3.960 0.006 0.000 0.219 43 G HA3 -0.126 3.837 3.960 0.006 0.000 0.219 43 G C 1.430 176.143 174.900 -0.312 0.000 1.131 43 G CA 1.414 46.385 45.100 -0.215 0.000 0.775 43 G HN 0.393 nan 8.290 nan 0.000 0.547 44 M N 1.126 120.439 119.600 -0.479 0.000 2.193 44 M HA 0.158 4.642 4.480 0.006 0.000 0.265 44 M C 2.630 178.712 176.300 -0.363 0.000 1.071 44 M CA 1.030 55.980 55.300 -0.583 0.000 1.140 44 M CB -0.252 31.703 32.600 -1.076 0.000 1.369 44 M HN 0.116 nan 8.290 nan 0.000 0.423 45 S N 0.395 115.931 115.700 -0.274 0.000 2.399 45 S HA -0.122 4.351 4.470 0.006 0.000 0.231 45 S C 1.769 176.289 174.600 -0.134 0.000 1.022 45 S CA 1.302 59.402 58.200 -0.165 0.000 0.983 45 S CB -0.561 62.569 63.200 -0.116 0.000 0.803 45 S HN 0.493 nan 8.310 nan 0.000 0.480 46 L N 1.213 122.348 121.223 -0.146 0.000 2.007 46 L HA 0.075 4.418 4.340 0.006 0.000 0.205 46 L C 2.147 178.952 176.870 -0.108 0.000 1.073 46 L CA 1.135 55.909 54.840 -0.110 0.000 0.744 46 L CB -0.601 41.395 42.059 -0.106 0.000 0.898 46 L HN 0.243 nan 8.230 nan 0.000 0.435 47 L N -0.672 120.465 121.223 -0.142 0.000 2.021 47 L HA -0.296 4.047 4.340 0.006 0.000 0.215 47 L C 2.447 179.251 176.870 -0.110 0.000 1.074 47 L CA 2.300 57.060 54.840 -0.132 0.000 0.760 47 L CB -0.628 41.321 42.059 -0.182 0.000 0.889 47 L HN 0.379 nan 8.230 nan 0.000 0.433 48 M N -0.433 119.084 119.600 -0.138 0.000 2.065 48 M HA -0.160 4.323 4.480 0.006 0.000 0.259 48 M C 2.277 178.560 176.300 -0.028 0.000 1.069 48 M CA 2.217 57.466 55.300 -0.084 0.000 1.110 48 M CB -0.910 31.626 32.600 -0.106 0.000 1.328 48 M HN 0.402 nan 8.290 nan 0.000 0.405 49 A N -0.590 122.203 122.820 -0.045 0.000 1.940 49 A HA -0.175 4.149 4.320 0.006 0.000 0.219 49 A C 2.111 179.684 177.584 -0.018 0.000 1.176 49 A CA 1.797 53.816 52.037 -0.029 0.000 0.631 49 A CB -1.106 17.870 19.000 -0.040 0.000 0.814 49 A HN 0.530 nan 8.150 nan 0.000 0.446 50 L N 0.660 121.867 121.223 -0.026 0.000 2.017 50 L HA -0.130 4.214 4.340 0.006 0.000 0.208 50 L C 2.588 179.460 176.870 0.004 0.000 1.073 50 L CA 2.624 57.453 54.840 -0.018 0.000 0.745 50 L CB -0.830 41.211 42.059 -0.030 0.000 0.894 50 L HN 0.409 nan 8.230 nan 0.000 0.432 51 V N -3.356 116.570 119.914 0.020 0.000 2.407 51 V HA -0.190 3.933 4.120 0.006 0.000 0.248 51 V C 2.276 178.411 176.094 0.068 0.000 1.055 51 V CA 1.816 64.151 62.300 0.059 0.000 1.049 51 V CB -1.405 30.485 31.823 0.111 0.000 0.662 51 V HN 0.261 nan 8.190 nan 0.000 0.455 52 V N 0.004 119.955 119.914 0.061 0.000 2.295 52 V HA -0.220 3.903 4.120 0.006 0.000 0.246 52 V C 2.590 178.701 176.094 0.028 0.000 1.049 52 V CA 2.474 64.805 62.300 0.051 0.000 1.024 52 V CB -0.674 31.168 31.823 0.033 0.000 0.648 52 V HN 0.524 nan 8.190 nan 0.000 0.447 53 L N -0.862 120.369 121.223 0.014 0.000 2.027 53 L HA -0.115 4.228 4.340 0.006 0.000 0.206 53 L C 2.212 179.082 176.870 0.002 0.000 1.074 53 L CA 1.634 56.475 54.840 0.002 0.000 0.745 53 L CB -0.535 41.520 42.059 -0.007 0.000 0.898 53 L HN 0.270 nan 8.230 nan 0.000 0.433 54 L N -0.524 120.702 121.223 0.005 0.000 2.042 54 L HA -0.225 4.119 4.340 0.006 0.000 0.210 54 L C 2.289 179.165 176.870 0.009 0.000 1.076 54 L CA 1.859 56.700 54.840 0.001 0.000 0.749 54 L CB -0.528 41.535 42.059 0.007 0.000 0.893 54 L HN 0.249 nan 8.230 nan 0.000 0.432 55 I N -1.941 118.647 120.570 0.030 0.000 2.142 55 I HA -0.282 3.892 4.170 0.006 0.000 0.240 55 I C 2.315 178.453 176.117 0.035 0.000 1.078 55 I CA 1.269 62.595 61.300 0.043 0.000 1.343 55 I CB -0.423 37.614 38.000 0.062 0.000 1.046 55 I HN 0.046 nan 8.210 nan 0.000 0.405 56 V N 0.922 120.853 119.914 0.028 0.000 2.307 56 V HA -0.274 3.850 4.120 0.006 0.000 0.245 56 V C 2.687 178.787 176.094 0.010 0.000 1.045 56 V CA 1.941 64.255 62.300 0.023 0.000 1.024 56 V CB -1.055 30.779 31.823 0.017 0.000 0.651 56 V HN 0.487 nan 8.190 nan 0.000 0.449 57 A N 0.697 123.513 122.820 -0.007 0.000 1.851 57 A HA -0.159 4.164 4.320 0.006 0.000 0.216 57 A C 2.472 180.023 177.584 -0.054 0.000 1.195 57 A CA 2.263 54.282 52.037 -0.030 0.000 0.622 57 A CB -1.542 17.434 19.000 -0.040 0.000 0.831 57 A HN 0.525 nan 8.150 nan 0.000 0.444 58 G N -0.348 108.416 108.800 -0.060 0.000 2.476 58 G HA2 -0.328 3.635 3.960 0.006 0.000 0.218 58 G HA3 -0.328 3.635 3.960 0.006 0.000 0.218 58 G C 1.503 176.388 174.900 -0.026 0.000 1.164 58 G CA 1.206 46.252 45.100 -0.089 0.000 0.768 58 G HN 0.574 nan 8.290 nan 0.000 0.560 59 N N 0.079 118.800 118.700 0.035 0.000 2.250 59 N HA -0.055 4.689 4.740 0.006 0.000 0.181 59 N C 2.398 177.964 175.510 0.093 0.000 1.017 59 N CA 0.982 54.088 53.050 0.092 0.000 0.866 59 N CB -0.165 38.384 38.487 0.104 0.000 0.985 59 N HN 0.175 nan 8.380 nan 0.000 0.429 60 V N 2.441 122.389 119.914 0.057 0.000 2.332 60 V HA -0.207 3.916 4.120 0.006 0.000 0.248 60 V C 2.504 178.643 176.094 0.076 0.000 1.055 60 V CA 1.253 63.587 62.300 0.057 0.000 1.038 60 V CB -0.515 31.327 31.823 0.032 0.000 0.651 60 V HN 0.244 nan 8.190 nan 0.000 0.450 61 L N -0.648 120.599 121.223 0.040 0.000 1.989 61 L HA -0.199 4.145 4.340 0.006 0.000 0.211 61 L C 2.510 179.561 176.870 0.301 0.000 1.071 61 L CA 1.492 56.370 54.840 0.064 0.000 0.749 61 L CB -0.694 41.212 42.059 -0.255 0.000 0.890 61 L HN 0.201 nan 8.230 nan 0.000 0.431 62 V N 0.216 120.320 119.914 0.317 0.000 2.287 62 V HA -0.333 3.791 4.120 0.006 0.000 0.248 62 V C 2.306 178.580 176.094 0.300 0.000 1.053 62 V CA 2.103 64.665 62.300 0.435 0.000 1.027 62 V CB -0.355 31.667 31.823 0.332 0.000 0.646 62 V HN 0.315 nan 8.190 nan 0.000 0.447 63 I N 0.159 120.846 120.570 0.196 0.000 2.179 63 I HA -0.238 3.935 4.170 0.006 0.000 0.242 63 I C 2.627 178.815 176.117 0.118 0.000 1.088 63 I CA 1.548 62.929 61.300 0.135 0.000 1.357 63 I CB -0.567 37.492 38.000 0.098 0.000 1.051 63 I HN 0.282 nan 8.210 nan 0.000 0.409 64 A N 0.624 123.519 122.820 0.126 0.000 1.902 64 A HA -0.163 4.161 4.320 0.006 0.000 0.217 64 A C 2.531 180.181 177.584 0.110 0.000 1.181 64 A CA 1.818 53.917 52.037 0.103 0.000 0.623 64 A CB -0.947 18.111 19.000 0.098 0.000 0.818 64 A HN 0.423 nan 8.150 nan 0.000 0.443 65 A N 0.203 123.135 122.820 0.186 0.000 1.849 65 A HA -0.194 4.129 4.320 0.006 0.000 0.217 65 A C 2.095 179.677 177.584 -0.003 0.000 1.202 65 A CA 1.802 53.918 52.037 0.133 0.000 0.629 65 A CB -0.891 18.269 19.000 0.268 0.000 0.834 65 A HN 0.483 nan 8.150 nan 0.000 0.447 66 I N -0.108 120.474 120.570 0.021 0.000 2.185 66 I HA -0.281 3.893 4.170 0.006 0.000 0.246 66 I C 2.447 178.540 176.117 -0.040 0.000 1.088 66 I CA 1.429 62.700 61.300 -0.049 0.000 1.347 66 I CB -0.364 37.650 38.000 0.024 0.000 1.041 66 I HN 0.431 nan 8.210 nan 0.000 0.415 67 G N -1.066 107.734 108.800 0.001 0.000 2.744 67 G HA2 -0.089 3.875 3.960 0.006 0.000 0.211 67 G HA3 -0.089 3.875 3.960 0.006 0.000 0.211 67 G C 1.122 176.013 174.900 -0.014 0.000 1.143 67 G CA 0.897 45.995 45.100 -0.004 0.000 0.788 67 G HN 0.528 nan 8.290 nan 0.000 0.534 68 S N -1.945 113.741 115.700 -0.023 0.000 2.904 68 S HA 0.184 4.657 4.470 0.006 0.000 0.260 68 S C 0.133 174.708 174.600 -0.043 0.000 1.000 68 S CA -0.259 57.927 58.200 -0.023 0.000 1.274 68 S CB 0.652 63.851 63.200 -0.002 0.000 1.196 68 S HN -0.029 nan 8.310 nan 0.000 0.678 69 T N 2.941 117.450 114.554 -0.074 0.000 2.842 69 T HA 0.358 4.712 4.350 0.006 0.000 0.308 69 T C 0.230 174.863 174.700 -0.111 0.000 1.041 69 T CA -0.400 61.638 62.100 -0.103 0.000 0.964 69 T CB 1.423 70.193 68.868 -0.164 0.000 0.972 69 T HN 0.213 nan 8.240 nan 0.000 0.460 70 Q N 1.316 121.066 119.800 -0.085 0.000 2.387 70 Q HA 0.038 4.381 4.340 0.006 0.000 0.211 70 Q C 1.971 177.918 176.000 -0.089 0.000 0.952 70 Q CA 0.224 55.980 55.803 -0.078 0.000 0.957 70 Q CB 0.114 28.819 28.738 -0.056 0.000 1.002 70 Q HN 0.364 nan 8.270 nan 0.000 0.502 71 R N 0.003 120.434 120.500 -0.116 0.000 2.254 71 R HA 0.087 4.430 4.340 0.006 0.000 0.193 71 R C 1.042 177.242 176.300 -0.167 0.000 0.929 71 R CA 0.652 56.677 56.100 -0.124 0.000 1.038 71 R CB 0.293 30.518 30.300 -0.125 0.000 1.009 71 R HN 0.187 nan 8.270 nan 0.000 0.512 72 L N 0.760 121.849 121.223 -0.224 0.000 2.628 72 L HA 0.272 4.615 4.340 0.006 0.000 0.229 72 L C 0.433 177.192 176.870 -0.186 0.000 1.137 72 L CA 0.138 54.801 54.840 -0.295 0.000 0.909 72 L CB 0.199 41.943 42.059 -0.526 0.000 1.137 72 L HN 0.181 nan 8.230 nan 0.000 0.470 73 Q N 1.194 120.916 119.800 -0.132 0.000 3.170 73 Q HA 0.067 4.411 4.340 0.006 0.000 0.346 73 Q C 0.472 176.425 176.000 -0.079 0.000 1.333 73 Q CA -0.206 55.540 55.803 -0.096 0.000 0.958 73 Q CB 0.075 28.765 28.738 -0.081 0.000 1.600 73 Q HN 0.347 nan 8.270 nan 0.000 0.482 74 T N -3.827 110.682 114.554 -0.075 0.000 2.816 74 T HA 0.266 4.620 4.350 0.006 0.000 0.282 74 T C 1.277 175.934 174.700 -0.071 0.000 0.993 74 T CA -0.717 61.354 62.100 -0.049 0.000 0.994 74 T CB 0.925 69.780 68.868 -0.022 0.000 1.025 74 T HN 0.260 nan 8.240 nan 0.000 0.529 75 L N 0.257 121.447 121.223 -0.054 0.000 2.056 75 L HA -0.069 4.274 4.340 0.006 0.000 0.207 75 L C 3.132 179.866 176.870 -0.227 0.000 1.078 75 L CA 1.367 56.120 54.840 -0.145 0.000 0.749 75 L CB -1.190 40.822 42.059 -0.079 0.000 0.901 75 L HN 0.830 nan 8.230 nan 0.000 0.433 76 T N -0.439 114.111 114.554 -0.006 0.000 2.778 76 T HA -0.174 4.179 4.350 0.006 0.000 0.269 76 T C 1.626 176.360 174.700 0.056 0.000 1.050 76 T CA 1.472 63.648 62.100 0.128 0.000 1.137 76 T CB -0.293 68.677 68.868 0.170 0.000 0.860 76 T HN 0.265 nan 8.240 nan 0.000 0.468 77 N N 0.761 119.451 118.700 -0.017 0.000 2.409 77 N HA 0.151 4.894 4.740 0.006 0.000 0.179 77 N C 1.732 177.221 175.510 -0.036 0.000 1.032 77 N CA 0.305 53.356 53.050 0.002 0.000 0.898 77 N CB -0.409 38.069 38.487 -0.014 0.000 0.971 77 N HN 0.368 nan 8.380 nan 0.000 0.441 78 L N -0.443 120.682 121.223 -0.163 0.000 2.042 78 L HA -0.167 4.177 4.340 0.006 0.000 0.210 78 L C 1.639 178.453 176.870 -0.093 0.000 1.076 78 L CA 1.150 55.870 54.840 -0.199 0.000 0.749 78 L CB -0.463 41.371 42.059 -0.375 0.000 0.893 78 L HN 0.060 nan 8.230 nan 0.000 0.432 79 F N -0.601 119.394 119.950 0.075 0.000 2.186 79 F HA -0.191 4.340 4.527 0.006 0.000 0.299 79 F C 2.433 178.289 175.800 0.094 0.000 1.090 79 F CA 0.642 58.692 58.000 0.083 0.000 1.307 79 F CB -0.683 38.356 39.000 0.065 0.000 1.019 79 F HN -0.050 nan 8.300 nan 0.000 0.489 80 I N -0.081 120.631 120.570 0.237 0.000 2.179 80 I HA -0.269 3.904 4.170 0.006 0.000 0.242 80 I C 2.285 178.503 176.117 0.168 0.000 1.088 80 I CA 1.627 63.033 61.300 0.176 0.000 1.357 80 I CB -1.709 36.334 38.000 0.072 0.000 1.051 80 I HN 0.158 nan 8.210 nan 0.000 0.409 81 T N 0.257 114.891 114.554 0.134 0.000 2.665 81 T HA -0.211 4.143 4.350 0.006 0.000 0.268 81 T C 2.177 176.983 174.700 0.176 0.000 1.035 81 T CA 2.082 64.260 62.100 0.130 0.000 1.151 81 T CB -0.338 68.577 68.868 0.079 0.000 0.862 81 T HN 0.298 nan 8.240 nan 0.000 0.438 82 S N 0.694 116.528 115.700 0.224 0.000 2.353 82 S HA -0.111 4.363 4.470 0.006 0.000 0.222 82 S C 1.994 176.810 174.600 0.361 0.000 1.035 82 S CA 1.170 59.574 58.200 0.341 0.000 1.025 82 S CB -0.537 62.916 63.200 0.423 0.000 0.902 82 S HN 0.324 nan 8.310 nan 0.000 0.440 83 L N 1.583 122.966 121.223 0.267 0.000 2.083 83 L HA 0.076 4.419 4.340 0.006 0.000 0.209 83 L C 2.387 179.397 176.870 0.233 0.000 1.083 83 L CA 2.012 56.979 54.840 0.211 0.000 0.752 83 L CB -1.025 41.135 42.059 0.168 0.000 0.899 83 L HN 0.347 nan 8.230 nan 0.000 0.433 84 A N -1.862 121.097 122.820 0.232 0.000 1.968 84 A HA -0.175 4.148 4.320 0.006 0.000 0.217 84 A C 2.362 180.062 177.584 0.194 0.000 1.169 84 A CA 1.419 53.584 52.037 0.213 0.000 0.638 84 A CB -1.323 17.799 19.000 0.203 0.000 0.812 84 A HN 0.591 nan 8.150 nan 0.000 0.446 85 C N -0.907 118.517 119.300 0.207 0.000 2.425 85 C HA 0.026 4.490 4.460 0.006 0.000 0.277 85 C C 3.274 178.418 174.990 0.258 0.000 1.280 85 C CA 0.826 59.953 59.018 0.182 0.000 1.744 85 C CB -1.277 26.538 27.740 0.125 0.000 1.989 85 C HN 0.702 nan 8.230 nan 0.000 0.491 86 A N 0.564 123.623 122.820 0.398 0.000 1.898 86 A HA -0.174 4.149 4.320 0.006 0.000 0.216 86 A C 1.793 179.521 177.584 0.240 0.000 1.181 86 A CA 2.001 54.282 52.037 0.407 0.000 0.620 86 A CB -0.511 18.664 19.000 0.293 0.000 0.819 86 A HN 0.519 nan 8.150 nan 0.000 0.442 87 D N -0.523 120.002 120.400 0.208 0.000 2.144 87 D HA -0.090 4.554 4.640 0.006 0.000 0.200 87 D C 1.792 178.169 176.300 0.128 0.000 0.978 87 D CA 0.775 54.876 54.000 0.167 0.000 0.833 87 D CB -0.303 40.599 40.800 0.170 0.000 0.961 87 D HN 0.295 nan 8.370 nan 0.000 0.470 88 L N 0.653 121.953 121.223 0.128 0.000 2.046 88 L HA -0.140 4.203 4.340 0.006 0.000 0.208 88 L C 2.258 179.176 176.870 0.080 0.000 1.077 88 L CA 1.285 56.181 54.840 0.093 0.000 0.747 88 L CB -0.559 41.549 42.059 0.083 0.000 0.896 88 L HN -0.117 nan 8.230 nan 0.000 0.432 89 V N -1.404 118.568 119.914 0.098 0.000 2.343 89 V HA -0.276 3.848 4.120 0.006 0.000 0.247 89 V C 2.527 178.656 176.094 0.058 0.000 1.051 89 V CA 1.549 63.900 62.300 0.085 0.000 1.036 89 V CB -0.515 31.379 31.823 0.119 0.000 0.654 89 V HN 0.309 nan 8.190 nan 0.000 0.451 90 V N 0.997 120.938 119.914 0.045 0.000 2.380 90 V HA -0.265 3.859 4.120 0.006 0.000 0.251 90 V C 2.548 178.635 176.094 -0.012 0.000 1.063 90 V CA 2.342 64.625 62.300 -0.029 0.000 1.055 90 V CB -1.421 30.393 31.823 -0.014 0.000 0.657 90 V HN 0.629 nan 8.190 nan 0.000 0.455 91 G N -0.605 108.216 108.800 0.035 0.000 2.414 91 G HA2 -0.148 3.815 3.960 0.006 0.000 0.215 91 G HA3 -0.148 3.815 3.960 0.006 0.000 0.215 91 G C 1.543 176.465 174.900 0.037 0.000 1.188 91 G CA 0.816 45.941 45.100 0.042 0.000 0.783 91 G HN 0.451 nan 8.290 nan 0.000 0.537 92 L N -0.567 120.679 121.223 0.039 0.000 2.072 92 L HA 0.120 4.464 4.340 0.006 0.000 0.205 92 L C 2.733 179.633 176.870 0.050 0.000 1.079 92 L CA 0.764 55.623 54.840 0.030 0.000 0.752 92 L CB -0.276 41.803 42.059 0.033 0.000 0.906 92 L HN 0.195 nan 8.230 nan 0.000 0.436 93 L N -2.294 118.992 121.223 0.105 0.000 2.435 93 L HA 0.046 4.390 4.340 0.006 0.000 0.195 93 L C 2.284 179.369 176.870 0.358 0.000 1.072 93 L CA -0.003 54.982 54.840 0.241 0.000 0.833 93 L CB -0.280 41.916 42.059 0.228 0.000 1.081 93 L HN -0.133 nan 8.230 nan 0.000 0.485 94 V N -0.151 119.872 119.914 0.182 0.000 2.237 94 V HA -0.237 3.886 4.120 0.006 0.000 0.245 94 V C 2.387 178.601 176.094 0.199 0.000 1.046 94 V CA 1.744 64.139 62.300 0.159 0.000 1.007 94 V CB -0.353 31.289 31.823 -0.302 0.000 0.638 94 V HN 0.153 nan 8.190 nan 0.000 0.445 95 V N 0.320 120.224 119.914 -0.017 0.000 2.261 95 V HA -0.140 3.983 4.120 0.006 0.000 0.246 95 V C 0.183 176.419 176.094 0.236 0.000 1.047 95 V CA 2.521 64.873 62.300 0.088 0.000 1.015 95 V CB -1.715 30.178 31.823 0.117 0.000 0.642 95 V HN 0.488 nan 8.190 nan 0.000 0.446 96 P HA -0.183 nan 4.420 nan 0.000 0.215 96 P C 1.621 178.875 177.300 -0.076 0.000 1.163 96 P CA 1.767 64.846 63.100 -0.035 0.000 0.894 96 P CB -0.148 31.429 31.700 -0.204 0.000 0.791 97 F N -0.619 119.279 119.950 -0.087 0.000 2.186 97 F HA -0.036 4.495 4.527 0.007 0.000 0.299 97 F C 2.531 178.206 175.800 -0.208 0.000 1.090 97 F CA 1.921 59.739 58.000 -0.302 0.000 1.307 97 F CB -1.389 37.292 39.000 -0.531 0.000 1.019 97 F HN -0.066 nan 8.300 nan 0.000 0.489 98 G N -0.914 108.024 108.800 0.230 0.000 2.484 98 G HA2 -0.058 3.905 3.960 0.006 0.000 0.218 98 G HA3 -0.058 3.905 3.960 0.006 0.000 0.218 98 G C 1.831 177.101 174.900 0.618 0.000 1.130 98 G CA 0.681 46.061 45.100 0.467 0.000 0.784 98 G HN 0.440 nan 8.290 nan 0.000 0.543 99 A N 1.289 124.408 122.820 0.499 0.000 1.845 99 A HA -0.072 4.251 4.320 0.006 0.000 0.215 99 A C 2.708 180.399 177.584 0.178 0.000 1.195 99 A CA 2.854 55.069 52.037 0.297 0.000 0.616 99 A CB -1.385 17.728 19.000 0.189 0.000 0.832 99 A HN 0.566 nan 8.150 nan 0.000 0.443 100 T N -1.619 113.022 114.554 0.145 0.000 2.778 100 T HA -0.215 4.138 4.350 0.006 0.000 0.269 100 T C 1.719 176.512 174.700 0.155 0.000 1.050 100 T CA 1.786 63.968 62.100 0.138 0.000 1.137 100 T CB -0.518 68.492 68.868 0.237 0.000 0.860 100 T HN 0.225 nan 8.240 nan 0.000 0.468 101 L N 0.963 122.319 121.223 0.222 0.000 2.023 101 L HA 0.157 4.501 4.340 0.006 0.000 0.205 101 L C 2.747 179.780 176.870 0.272 0.000 1.073 101 L CA 1.324 56.325 54.840 0.268 0.000 0.745 101 L CB -0.857 41.413 42.059 0.352 0.000 0.900 101 L HN 0.195 nan 8.230 nan 0.000 0.435 102 V N -1.230 118.865 119.914 0.301 0.000 2.343 102 V HA -0.258 3.865 4.120 0.006 0.000 0.247 102 V C 2.469 178.762 176.094 0.331 0.000 1.051 102 V CA 1.590 64.061 62.300 0.286 0.000 1.036 102 V CB -0.328 31.585 31.823 0.150 0.000 0.654 102 V HN 0.327 nan 8.190 nan 0.000 0.451 103 V N -0.235 119.795 119.914 0.194 0.000 2.283 103 V HA -0.120 4.003 4.120 0.006 0.000 0.243 103 V C 2.532 178.797 176.094 0.285 0.000 1.039 103 V CA 1.703 64.111 62.300 0.180 0.000 1.016 103 V CB -0.586 31.241 31.823 0.007 0.000 0.650 103 V HN 0.426 nan 8.190 nan 0.000 0.449 104 R N 0.004 120.602 120.500 0.164 0.000 2.240 104 R HA 0.143 4.487 4.340 0.006 0.000 0.203 104 R C 1.841 178.202 176.300 0.101 0.000 1.011 104 R CA 0.876 57.037 56.100 0.103 0.000 1.007 104 R CB -0.642 29.667 30.300 0.015 0.000 0.911 104 R HN 0.640 nan 8.270 nan 0.000 0.468 105 G N 1.361 110.245 108.800 0.140 0.000 2.162 105 G HA2 -0.304 3.660 3.960 0.006 0.000 0.260 105 G HA3 -0.304 3.660 3.960 0.006 0.000 0.260 105 G C 0.280 175.244 174.900 0.106 0.000 0.976 105 G CA 1.006 46.171 45.100 0.109 0.000 0.655 105 G HN 0.580 nan 8.290 nan 0.000 0.533 106 T N -4.012 110.605 114.554 0.105 0.000 2.843 106 T HA 0.506 4.860 4.350 0.006 0.000 0.302 106 T C -0.664 174.126 174.700 0.150 0.000 1.232 106 T CA -0.491 61.681 62.100 0.120 0.000 1.009 106 T CB 1.908 70.808 68.868 0.053 0.000 1.254 106 T HN 0.854 nan 8.240 nan 0.000 0.504 107 W N 3.896 125.207 121.300 0.017 0.000 2.437 107 W HA 0.353 5.018 4.660 0.009 0.000 0.312 107 W C -0.269 176.181 176.519 -0.115 0.000 1.242 107 W CA -0.930 56.423 57.345 0.014 0.000 1.340 107 W CB 0.397 29.911 29.460 0.089 0.000 1.327 107 W HN 0.725 nan 8.180 nan 0.000 0.476 108 L N 5.332 126.009 121.223 -0.910 0.000 2.558 108 L HA -0.002 4.341 4.340 0.006 0.000 0.225 108 L C 0.861 177.130 176.870 -1.003 0.000 1.128 108 L CA 0.570 54.799 54.840 -1.018 0.000 0.868 108 L CB -0.200 41.049 42.059 -1.350 0.000 1.006 108 L HN 0.482 nan 8.230 nan 0.000 0.454 109 W N 0.359 121.230 121.300 -0.715 0.000 3.132 109 W HA 0.532 5.195 4.660 0.005 0.000 0.364 109 W C 1.172 177.781 176.519 0.151 0.000 1.129 109 W CA 0.171 57.326 57.345 -0.316 0.000 1.815 109 W CB 0.215 29.426 29.460 -0.414 0.000 1.099 109 W HN 0.072 nan 8.180 nan 0.000 0.605 110 G N 0.547 109.608 108.800 0.435 0.000 2.781 110 G HA2 -0.265 3.698 3.960 0.006 0.000 0.683 110 G HA3 -0.265 3.698 3.960 0.006 0.000 0.683 110 G C 0.601 175.863 174.900 0.603 0.000 1.390 110 G CA -0.244 45.146 45.100 0.483 0.000 0.850 110 G HN -0.050 nan 8.290 nan 0.000 0.557 111 S N -0.670 115.273 115.700 0.404 0.000 2.383 111 S HA -0.020 4.454 4.470 0.006 0.000 0.227 111 S C 1.996 176.782 174.600 0.310 0.000 1.026 111 S CA 2.195 60.583 58.200 0.313 0.000 0.981 111 S CB -0.303 63.053 63.200 0.259 0.000 0.818 111 S HN 0.838 nan 8.310 nan 0.000 0.472 112 F N 2.341 122.423 119.950 0.220 0.000 2.075 112 F HA -0.013 4.517 4.527 0.006 0.000 0.297 112 F C 1.739 177.653 175.800 0.190 0.000 1.113 112 F CA 1.330 59.440 58.000 0.183 0.000 1.218 112 F CB -0.488 38.606 39.000 0.157 0.000 0.984 112 F HN 0.090 nan 8.300 nan 0.000 0.472 113 L N -0.335 120.972 121.223 0.139 0.000 2.187 113 L HA -0.266 4.077 4.340 0.006 0.000 0.213 113 L C 2.837 179.760 176.870 0.088 0.000 1.100 113 L CA 1.205 56.074 54.840 0.049 0.000 0.765 113 L CB -0.965 41.298 42.059 0.339 0.000 0.904 113 L HN 0.507 nan 8.230 nan 0.000 0.437 114 c N 0.302 118.948 118.600 0.078 0.000 2.446 114 c HA -0.140 4.434 4.570 0.006 0.000 0.277 114 c C 2.589 176.520 174.090 -0.264 0.000 1.275 114 c CA 0.949 57.012 56.329 -0.443 0.000 1.727 114 c CB -0.486 41.596 42.510 -0.714 0.000 2.010 114 c HN 0.516 nan 8.230 nan 0.000 0.486 115 E N -0.082 120.005 120.200 -0.188 0.000 2.051 115 E HA -0.208 4.146 4.350 0.006 0.000 0.192 115 E C 1.997 178.418 176.600 -0.298 0.000 0.991 115 E CA 1.365 57.650 56.400 -0.192 0.000 0.799 115 E CB -0.325 29.354 29.700 -0.035 0.000 0.748 115 E HN 0.610 nan 8.360 nan 0.000 0.449 116 L N 0.322 121.307 121.223 -0.397 0.000 2.042 116 L HA -0.180 4.164 4.340 0.006 0.000 0.210 116 L C 2.043 178.744 176.870 -0.282 0.000 1.076 116 L CA 1.815 56.450 54.840 -0.343 0.000 0.749 116 L CB -0.588 41.185 42.059 -0.475 0.000 0.893 116 L HN 0.301 nan 8.230 nan 0.000 0.432 117 W N 0.231 121.255 121.300 -0.461 0.000 2.354 117 W HA -0.216 4.447 4.660 0.006 0.000 0.315 117 W C 2.371 178.623 176.519 -0.445 0.000 1.206 117 W CA 2.556 59.634 57.345 -0.445 0.000 1.290 117 W CB -0.878 28.321 29.460 -0.434 0.000 1.152 117 W HN 0.103 nan 8.180 nan 0.000 0.489 118 T N 0.544 114.651 114.554 -0.746 0.000 2.699 118 T HA -0.263 4.090 4.350 0.006 0.000 0.268 118 T C 1.911 176.075 174.700 -0.895 0.000 1.036 118 T CA 2.196 63.661 62.100 -1.057 0.000 1.147 118 T CB -0.766 67.524 68.868 -0.963 0.000 0.862 118 T HN 0.176 nan 8.240 nan 0.000 0.446 119 S N 1.250 116.521 115.700 -0.716 0.000 2.348 119 S HA 0.043 4.517 4.470 0.006 0.000 0.221 119 S C 2.073 176.200 174.600 -0.787 0.000 1.033 119 S CA 0.877 58.587 58.200 -0.816 0.000 1.010 119 S CB -0.534 62.029 63.200 -1.062 0.000 0.891 119 S HN 0.353 nan 8.310 nan 0.000 0.442 120 L N 1.591 122.450 121.223 -0.607 0.000 2.079 120 L HA -0.196 4.148 4.340 0.006 0.000 0.210 120 L C 2.535 179.173 176.870 -0.387 0.000 1.081 120 L CA 1.440 56.059 54.840 -0.369 0.000 0.752 120 L CB -0.691 41.254 42.059 -0.191 0.000 0.896 120 L HN 0.329 nan 8.230 nan 0.000 0.433 121 D N 0.254 120.306 120.400 -0.581 0.000 2.087 121 D HA -0.170 4.474 4.640 0.006 0.000 0.192 121 D C 2.115 178.168 176.300 -0.413 0.000 0.993 121 D CA 1.719 55.380 54.000 -0.566 0.000 0.828 121 D CB -0.061 40.226 40.800 -0.856 0.000 0.968 121 D HN 0.073 nan 8.370 nan 0.000 0.448 122 V N 1.021 120.660 119.914 -0.459 0.000 2.332 122 V HA -0.230 3.893 4.120 0.006 0.000 0.248 122 V C 2.724 178.668 176.094 -0.250 0.000 1.055 122 V CA 1.602 63.717 62.300 -0.308 0.000 1.038 122 V CB -0.698 30.972 31.823 -0.255 0.000 0.651 122 V HN 0.241 nan 8.190 nan 0.000 0.450 123 L N 0.128 121.183 121.223 -0.280 0.000 2.012 123 L HA -0.192 4.152 4.340 0.006 0.000 0.210 123 L C 2.413 179.190 176.870 -0.155 0.000 1.073 123 L CA 2.314 57.052 54.840 -0.171 0.000 0.748 123 L CB -0.923 41.089 42.059 -0.079 0.000 0.891 123 L HN 0.366 nan 8.230 nan 0.000 0.431 124 C N -1.559 117.668 119.300 -0.123 0.000 2.429 124 C HA -0.110 4.354 4.460 0.006 0.000 0.277 124 C C 2.683 177.602 174.990 -0.118 0.000 1.262 124 C CA 0.832 59.804 59.018 -0.077 0.000 1.733 124 C CB -0.954 26.786 27.740 0.000 0.000 2.010 124 C HN 0.538 nan 8.230 nan 0.000 0.483 125 V N 0.802 120.606 119.914 -0.183 0.000 2.270 125 V HA -0.209 3.915 4.120 0.006 0.000 0.245 125 V C 2.459 178.445 176.094 -0.179 0.000 1.043 125 V CA 2.555 64.695 62.300 -0.267 0.000 1.014 125 V CB -1.581 29.875 31.823 -0.611 0.000 0.645 125 V HN 0.544 nan 8.190 nan 0.000 0.447 126 T N 1.010 115.442 114.554 -0.204 0.000 2.665 126 T HA -0.248 4.106 4.350 0.006 0.000 0.268 126 T C 2.087 176.618 174.700 -0.281 0.000 1.035 126 T CA 2.035 64.012 62.100 -0.206 0.000 1.151 126 T CB -0.573 68.191 68.868 -0.174 0.000 0.862 126 T HN 0.591 nan 8.240 nan 0.000 0.438 127 A N 1.122 123.708 122.820 -0.390 0.000 1.933 127 A HA -0.070 4.253 4.320 0.006 0.000 0.218 127 A C 2.630 179.930 177.584 -0.474 0.000 1.175 127 A CA 1.875 53.530 52.037 -0.636 0.000 0.628 127 A CB -0.831 17.416 19.000 -1.255 0.000 0.814 127 A HN 0.430 nan 8.150 nan 0.000 0.444 128 S N -0.431 115.088 115.700 -0.302 0.000 2.343 128 S HA -0.160 4.314 4.470 0.006 0.000 0.219 128 S C 1.890 176.218 174.600 -0.453 0.000 1.033 128 S CA 1.507 59.556 58.200 -0.252 0.000 1.014 128 S CB -0.444 62.759 63.200 0.005 0.000 0.915 128 S HN 0.552 nan 8.310 nan 0.000 0.435 129 I N 2.071 122.369 120.570 -0.454 0.000 2.361 129 I HA -0.154 4.019 4.170 0.006 0.000 0.251 129 I C 2.023 177.917 176.117 -0.372 0.000 1.133 129 I CA 1.481 62.473 61.300 -0.514 0.000 1.413 129 I CB -0.482 37.369 38.000 -0.247 0.000 1.073 129 I HN 0.289 nan 8.210 nan 0.000 0.424 130 E N -0.603 119.407 120.200 -0.317 0.000 2.072 130 E HA -0.174 4.179 4.350 0.006 0.000 0.191 130 E C 2.035 178.470 176.600 -0.275 0.000 0.985 130 E CA 1.778 58.013 56.400 -0.275 0.000 0.801 130 E CB -0.223 29.322 29.700 -0.258 0.000 0.750 130 E HN 0.491 nan 8.360 nan 0.000 0.452 131 T N 1.754 116.135 114.554 -0.289 0.000 2.788 131 T HA -0.132 4.221 4.350 0.006 0.000 0.268 131 T C 1.966 176.523 174.700 -0.238 0.000 1.044 131 T CA 0.760 62.717 62.100 -0.237 0.000 1.139 131 T CB -0.173 68.601 68.868 -0.156 0.000 0.867 131 T HN 0.080 nan 8.240 nan 0.000 0.454 132 L N 0.416 121.473 121.223 -0.277 0.000 2.012 132 L HA -0.147 4.196 4.340 0.006 0.000 0.210 132 L C 2.962 179.707 176.870 -0.208 0.000 1.073 132 L CA 1.076 55.764 54.840 -0.252 0.000 0.748 132 L CB -0.781 41.054 42.059 -0.372 0.000 0.891 132 L HN 0.370 nan 8.230 nan 0.000 0.431 133 C N -0.901 118.265 119.300 -0.223 0.000 2.398 133 C HA -0.182 4.282 4.460 0.006 0.000 0.276 133 C C 2.835 177.713 174.990 -0.187 0.000 1.222 133 C CA 0.790 59.699 59.018 -0.181 0.000 1.746 133 C CB -0.679 26.953 27.740 -0.180 0.000 2.039 133 C HN 0.366 nan 8.230 nan 0.000 0.470 134 V N 0.839 120.597 119.914 -0.260 0.000 2.287 134 V HA -0.255 3.868 4.120 0.006 0.000 0.248 134 V C 2.123 177.987 176.094 -0.385 0.000 1.053 134 V CA 2.323 64.401 62.300 -0.370 0.000 1.027 134 V CB -0.571 30.913 31.823 -0.565 0.000 0.646 134 V HN 0.530 nan 8.190 nan 0.000 0.447 135 I N 0.423 120.798 120.570 -0.325 0.000 2.163 135 I HA -0.299 3.874 4.170 0.006 0.000 0.243 135 I C 2.664 178.753 176.117 -0.046 0.000 1.085 135 I CA 1.744 62.966 61.300 -0.130 0.000 1.347 135 I CB -0.633 37.356 38.000 -0.019 0.000 1.044 135 I HN 0.296 nan 8.210 nan 0.000 0.408 136 A N 0.662 123.445 122.820 -0.061 0.000 1.940 136 A HA -0.190 4.134 4.320 0.006 0.000 0.219 136 A C 2.303 179.896 177.584 0.015 0.000 1.176 136 A CA 1.643 53.668 52.037 -0.020 0.000 0.631 136 A CB -0.851 18.123 19.000 -0.043 0.000 0.814 136 A HN 0.425 nan 8.150 nan 0.000 0.446 137 I N -0.545 120.015 120.570 -0.016 0.000 2.252 137 I HA -0.223 3.950 4.170 0.006 0.000 0.245 137 I C 2.262 178.449 176.117 0.117 0.000 1.102 137 I CA 1.765 63.090 61.300 0.040 0.000 1.385 137 I CB -0.381 37.612 38.000 -0.011 0.000 1.064 137 I HN 0.440 nan 8.210 nan 0.000 0.414 138 D N 0.693 121.145 120.400 0.085 0.000 2.133 138 D HA -0.217 4.426 4.640 0.006 0.000 0.195 138 D C 2.337 178.718 176.300 0.136 0.000 0.997 138 D CA 1.379 55.508 54.000 0.215 0.000 0.840 138 D CB 0.175 41.142 40.800 0.279 0.000 0.947 138 D HN 0.021 nan 8.370 nan 0.000 0.452 139 R N -0.734 119.811 120.500 0.075 0.000 2.075 139 R HA -0.101 4.242 4.340 0.006 0.000 0.226 139 R C 2.205 178.501 176.300 -0.007 0.000 1.114 139 R CA 0.839 56.938 56.100 -0.001 0.000 0.972 139 R CB -1.314 28.997 30.300 0.019 0.000 0.869 139 R HN 0.414 nan 8.270 nan 0.000 0.437 140 Y N 1.503 121.775 120.300 -0.046 0.000 2.128 140 Y HA -0.248 4.306 4.550 0.007 0.000 0.284 140 Y C 2.229 178.109 175.900 -0.034 0.000 1.154 140 Y CA 1.530 59.604 58.100 -0.042 0.000 1.149 140 Y CB -0.453 37.991 38.460 -0.027 0.000 0.976 140 Y HN -0.042 nan 8.280 nan 0.000 0.505 141 L N 0.096 121.378 121.223 0.099 0.000 2.012 141 L HA -0.179 4.164 4.340 0.006 0.000 0.210 141 L C 2.545 179.357 176.870 -0.096 0.000 1.073 141 L CA 2.126 57.012 54.840 0.078 0.000 0.748 141 L CB -0.960 41.271 42.059 0.286 0.000 0.891 141 L HN 0.307 nan 8.230 nan 0.000 0.431 142 A N -1.183 121.411 122.820 -0.378 0.000 2.014 142 A HA -0.126 4.197 4.320 0.006 0.000 0.218 142 A C 2.304 179.658 177.584 -0.382 0.000 1.163 142 A CA 1.527 53.107 52.037 -0.762 0.000 0.652 142 A CB -0.705 17.531 19.000 -1.273 0.000 0.808 142 A HN 0.492 nan 8.150 nan 0.000 0.449 143 I N -0.101 120.295 120.570 -0.289 0.000 2.716 143 I HA -0.136 4.037 4.170 0.006 0.000 0.259 143 I C 2.464 178.451 176.117 -0.218 0.000 1.172 143 I CA 1.801 62.968 61.300 -0.221 0.000 1.478 143 I CB 0.162 38.048 38.000 -0.190 0.000 1.104 143 I HN 0.543 nan 8.210 nan 0.000 0.439 144 T N -4.270 110.109 114.554 -0.293 0.000 3.037 144 T HA 0.072 4.425 4.350 0.006 0.000 0.252 144 T C 1.042 175.676 174.700 -0.111 0.000 1.073 144 T CA 0.121 62.065 62.100 -0.259 0.000 1.091 144 T CB 0.244 68.840 68.868 -0.452 0.000 0.935 144 T HN 0.082 nan 8.240 nan 0.000 0.488 145 S N 2.229 117.887 115.700 -0.069 0.000 2.486 145 S HA 0.387 4.860 4.470 0.006 0.000 0.144 145 S C -2.234 172.416 174.600 0.083 0.000 1.542 145 S CA -1.125 57.102 58.200 0.045 0.000 1.262 145 S CB 1.104 64.346 63.200 0.071 0.000 1.462 145 S HN 0.096 nan 8.310 nan 0.000 0.381 146 P HA -0.063 nan 4.420 nan 0.000 0.221 146 P C 0.839 178.044 177.300 -0.159 0.000 1.145 146 P CA 1.087 64.118 63.100 -0.115 0.000 0.795 146 P CB -0.020 31.532 31.700 -0.246 0.000 0.775 147 F N -0.328 119.663 119.950 0.070 0.000 2.274 147 F HA 0.140 4.670 4.527 0.006 0.000 0.288 147 F C 2.822 178.665 175.800 0.070 0.000 1.069 147 F CA 0.505 58.542 58.000 0.062 0.000 1.343 147 F CB -0.761 38.258 39.000 0.032 0.000 1.089 147 F HN -0.280 nan 8.300 nan 0.000 0.517 148 R N -0.279 120.367 120.500 0.243 0.000 2.091 148 R HA -0.244 4.100 4.340 0.006 0.000 0.238 148 R C 2.167 178.547 176.300 0.133 0.000 1.136 148 R CA 1.633 57.826 56.100 0.156 0.000 0.959 148 R CB -1.086 29.294 30.300 0.133 0.000 0.856 148 R HN 0.377 nan 8.270 nan 0.000 0.437 149 Y N 0.581 120.898 120.300 0.029 0.000 2.224 149 Y HA -0.262 4.291 4.550 0.006 0.000 0.289 149 Y C 2.075 177.971 175.900 -0.007 0.000 1.146 149 Y CA 1.766 59.871 58.100 0.008 0.000 1.182 149 Y CB -0.041 38.411 38.460 -0.013 0.000 0.983 149 Y HN 0.136 nan 8.280 nan 0.000 0.524 150 Q N -0.045 119.809 119.800 0.089 0.000 2.061 150 Q HA -0.172 4.171 4.340 0.006 0.000 0.204 150 Q C 2.480 178.440 176.000 -0.067 0.000 0.984 150 Q CA 2.190 57.990 55.803 -0.004 0.000 0.846 150 Q CB -0.562 28.172 28.738 -0.008 0.000 0.902 150 Q HN 0.645 nan 8.270 nan 0.000 0.421 151 S N -0.414 115.271 115.700 -0.024 0.000 2.470 151 S HA 0.082 4.556 4.470 0.006 0.000 0.225 151 S C 2.071 176.638 174.600 -0.054 0.000 1.006 151 S CA 0.147 58.332 58.200 -0.024 0.000 0.934 151 S CB -0.133 63.077 63.200 0.017 0.000 0.778 151 S HN 0.186 nan 8.310 nan 0.000 0.517 152 L N 0.234 121.410 121.223 -0.077 0.000 2.068 152 L HA 0.213 4.556 4.340 0.006 0.000 0.204 152 L C 0.982 177.762 176.870 -0.150 0.000 1.076 152 L CA 0.695 55.484 54.840 -0.085 0.000 0.753 152 L CB -0.257 41.772 42.059 -0.049 0.000 0.910 152 L HN 0.340 nan 8.230 nan 0.000 0.439 153 M N 1.579 120.989 119.600 -0.317 0.000 2.193 153 M HA 0.115 4.598 4.480 0.006 0.000 0.342 153 M C 0.258 176.413 176.300 -0.242 0.000 1.413 153 M CA 0.386 55.465 55.300 -0.370 0.000 1.191 153 M CB 0.121 32.208 32.600 -0.855 0.000 1.633 153 M HN 0.161 nan 8.290 nan 0.000 0.458 154 T N 0.736 115.208 114.554 -0.136 0.000 2.926 154 T HA 0.549 4.903 4.350 0.006 0.000 0.289 154 T C 1.154 175.804 174.700 -0.084 0.000 1.054 154 T CA -0.863 61.179 62.100 -0.096 0.000 1.015 154 T CB 2.128 70.957 68.868 -0.064 0.000 1.167 154 T HN 0.674 nan 8.240 nan 0.000 0.526 155 R N 0.126 120.581 120.500 -0.075 0.000 2.081 155 R HA -0.014 4.329 4.340 0.006 0.000 0.235 155 R C 2.687 178.955 176.300 -0.053 0.000 1.131 155 R CA 1.422 57.476 56.100 -0.076 0.000 0.960 155 R CB -0.902 29.359 30.300 -0.065 0.000 0.856 155 R HN 0.813 nan 8.270 nan 0.000 0.436 156 A N 1.249 124.047 122.820 -0.037 0.000 1.902 156 A HA -0.177 4.147 4.320 0.006 0.000 0.217 156 A C 2.110 179.691 177.584 -0.004 0.000 1.181 156 A CA 1.252 53.278 52.037 -0.019 0.000 0.623 156 A CB -0.350 18.641 19.000 -0.015 0.000 0.818 156 A HN 0.224 nan 8.150 nan 0.000 0.443 157 R N -0.767 119.729 120.500 -0.007 0.000 2.090 157 R HA 0.000 4.344 4.340 0.006 0.000 0.228 157 R C 2.488 178.821 176.300 0.055 0.000 1.110 157 R CA 1.012 57.123 56.100 0.018 0.000 0.973 157 R CB -0.436 29.868 30.300 0.005 0.000 0.869 157 R HN 0.508 nan 8.270 nan 0.000 0.440 158 A N 1.603 124.437 122.820 0.023 0.000 1.940 158 A HA -0.202 4.122 4.320 0.006 0.000 0.219 158 A C 1.896 179.522 177.584 0.070 0.000 1.176 158 A CA 1.431 53.485 52.037 0.029 0.000 0.631 158 A CB -0.242 18.633 19.000 -0.209 0.000 0.814 158 A HN 0.201 nan 8.150 nan 0.000 0.446 159 K N -0.594 119.822 120.400 0.027 0.000 2.155 159 K HA -0.002 4.322 4.320 0.006 0.000 0.203 159 K C 1.829 178.484 176.600 0.092 0.000 1.052 159 K CA 1.098 57.417 56.287 0.053 0.000 0.948 159 K CB -0.208 32.301 32.500 0.016 0.000 0.728 159 K HN 0.322 nan 8.250 nan 0.000 0.448 160 V N 1.860 121.823 119.914 0.081 0.000 2.295 160 V HA -0.259 3.864 4.120 0.006 0.000 0.246 160 V C 2.144 178.308 176.094 0.117 0.000 1.049 160 V CA 1.618 63.967 62.300 0.083 0.000 1.024 160 V CB -0.382 31.476 31.823 0.058 0.000 0.648 160 V HN 0.269 nan 8.190 nan 0.000 0.447 161 I N -0.287 120.376 120.570 0.155 0.000 2.118 161 I HA -0.307 3.866 4.170 0.006 0.000 0.241 161 I C 2.338 178.578 176.117 0.205 0.000 1.070 161 I CA 2.014 63.420 61.300 0.176 0.000 1.327 161 I CB -0.436 37.715 38.000 0.252 0.000 1.034 161 I HN 0.229 nan 8.210 nan 0.000 0.405 162 I N 0.206 120.959 120.570 0.305 0.000 2.118 162 I HA -0.378 3.796 4.170 0.006 0.000 0.241 162 I C 2.743 179.068 176.117 0.347 0.000 1.070 162 I CA 1.568 63.074 61.300 0.344 0.000 1.327 162 I CB -0.490 37.720 38.000 0.350 0.000 1.034 162 I HN 0.379 nan 8.210 nan 0.000 0.405 163 C N 0.100 119.547 119.300 0.245 0.000 2.413 163 C HA -0.182 4.282 4.460 0.006 0.000 0.277 163 C C 3.006 178.115 174.990 0.198 0.000 1.265 163 C CA 1.673 60.820 59.018 0.216 0.000 1.752 163 C CB -1.277 26.535 27.740 0.121 0.000 1.998 163 C HN 0.543 nan 8.230 nan 0.000 0.489 164 T N 0.627 115.264 114.554 0.138 0.000 2.777 164 T HA -0.120 4.233 4.350 0.006 0.000 0.266 164 T C 1.859 176.600 174.700 0.068 0.000 1.040 164 T CA 1.477 63.630 62.100 0.089 0.000 1.141 164 T CB -0.297 68.606 68.868 0.058 0.000 0.868 164 T HN 0.365 nan 8.240 nan 0.000 0.444 165 V N 0.121 120.065 119.914 0.050 0.000 2.231 165 V HA -0.224 3.900 4.120 0.006 0.000 0.248 165 V C 2.139 178.191 176.094 -0.070 0.000 1.054 165 V CA 1.741 64.004 62.300 -0.062 0.000 1.015 165 V CB -0.808 30.930 31.823 -0.141 0.000 0.638 165 V HN 0.594 nan 8.190 nan 0.000 0.444 166 W N -0.035 121.281 121.300 0.026 0.000 2.342 166 W HA -0.149 4.514 4.660 0.006 0.000 0.297 166 W C 2.621 179.163 176.519 0.037 0.000 1.213 166 W CA 1.736 59.102 57.345 0.035 0.000 1.251 166 W CB -0.736 28.750 29.460 0.042 0.000 1.136 166 W HN 0.232 nan 8.180 nan 0.000 0.526 167 A N 0.286 123.244 122.820 0.230 0.000 1.858 167 A HA -0.186 4.137 4.320 0.006 0.000 0.216 167 A C 1.872 179.515 177.584 0.099 0.000 1.190 167 A CA 1.883 54.007 52.037 0.145 0.000 0.617 167 A CB -1.012 18.050 19.000 0.103 0.000 0.827 167 A HN 0.272 nan 8.150 nan 0.000 0.443 168 I N -0.217 120.387 120.570 0.057 0.000 2.226 168 I HA -0.233 3.941 4.170 0.006 0.000 0.245 168 I C 2.687 178.812 176.117 0.013 0.000 1.100 168 I CA 1.426 62.740 61.300 0.023 0.000 1.374 168 I CB -0.299 37.693 38.000 -0.014 0.000 1.057 168 I HN 0.222 nan 8.210 nan 0.000 0.413 169 S N 0.660 116.350 115.700 -0.017 0.000 2.368 169 S HA -0.175 4.299 4.470 0.006 0.000 0.225 169 S C 2.270 176.908 174.600 0.064 0.000 1.030 169 S CA 1.393 59.566 58.200 -0.046 0.000 0.999 169 S CB -0.359 62.727 63.200 -0.191 0.000 0.844 169 S HN 0.554 nan 8.310 nan 0.000 0.459 170 A N 1.210 124.133 122.820 0.172 0.000 1.902 170 A HA -0.043 4.281 4.320 0.006 0.000 0.217 170 A C 2.112 179.840 177.584 0.239 0.000 1.181 170 A CA 1.339 53.560 52.037 0.306 0.000 0.623 170 A CB -0.698 18.476 19.000 0.290 0.000 0.818 170 A HN 0.420 nan 8.150 nan 0.000 0.443 171 L N -0.387 120.921 121.223 0.141 0.000 2.017 171 L HA -0.093 4.251 4.340 0.006 0.000 0.208 171 L C 2.328 179.262 176.870 0.107 0.000 1.073 171 L CA 1.927 56.832 54.840 0.108 0.000 0.745 171 L CB -0.454 41.651 42.059 0.077 0.000 0.894 171 L HN 0.133 nan 8.230 nan 0.000 0.432 172 V N -0.771 119.195 119.914 0.085 0.000 2.871 172 V HA -0.135 3.988 4.120 0.006 0.000 0.256 172 V C 2.462 178.605 176.094 0.081 0.000 1.082 172 V CA 1.399 63.744 62.300 0.075 0.000 1.105 172 V CB -0.139 31.701 31.823 0.029 0.000 0.713 172 V HN 0.774 nan 8.190 nan 0.000 0.473 173 S N -1.470 114.267 115.700 0.060 0.000 2.452 173 S HA 0.042 4.515 4.470 0.006 0.000 0.225 173 S C 1.886 176.461 174.600 -0.042 0.000 1.057 173 S CA 0.420 58.611 58.200 -0.015 0.000 0.949 173 S CB -0.551 62.564 63.200 -0.140 0.000 0.836 173 S HN 0.336 nan 8.310 nan 0.000 0.518 174 F N 1.950 121.898 119.950 -0.003 0.000 2.060 174 F HA 0.145 4.676 4.527 0.006 0.000 0.295 174 F C 2.471 178.247 175.800 -0.040 0.000 1.120 174 F CA 0.968 58.953 58.000 -0.024 0.000 1.205 174 F CB -0.468 38.524 39.000 -0.014 0.000 0.986 174 F HN 0.154 nan 8.300 nan 0.000 0.470 175 L N 0.675 121.993 121.223 0.157 0.000 1.989 175 L HA -0.166 4.178 4.340 0.006 0.000 0.211 175 L C -0.448 176.287 176.870 -0.225 0.000 1.071 175 L CA 2.509 57.327 54.840 -0.036 0.000 0.749 175 L CB -2.378 39.640 42.059 -0.067 0.000 0.890 175 L HN 0.038 nan 8.230 nan 0.000 0.431 176 P HA -0.107 nan 4.420 nan 0.000 0.220 176 P C 2.018 179.344 177.300 0.043 0.000 1.148 176 P CA 1.233 64.225 63.100 -0.180 0.000 0.803 176 P CB 0.169 32.105 31.700 0.394 0.000 0.782 177 I N -1.833 118.799 120.570 0.103 0.000 2.333 177 I HA -0.151 4.023 4.170 0.006 0.000 0.246 177 I C 2.166 178.464 176.117 0.301 0.000 1.106 177 I CA 1.050 62.461 61.300 0.185 0.000 1.411 177 I CB -0.343 37.606 38.000 -0.086 0.000 1.082 177 I HN -0.124 nan 8.210 nan 0.000 0.420 178 M N -0.317 119.378 119.600 0.158 0.000 2.159 178 M HA -0.178 4.305 4.480 0.006 0.000 0.263 178 M C 2.161 178.504 176.300 0.071 0.000 1.063 178 M CA 1.588 56.983 55.300 0.159 0.000 1.110 178 M CB -0.892 31.776 32.600 0.115 0.000 1.374 178 M HN 0.231 nan 8.290 nan 0.000 0.411 179 M N -1.213 118.316 119.600 -0.119 0.000 2.632 179 M HA -0.082 4.401 4.480 0.006 0.000 0.256 179 M C 0.261 176.548 176.300 -0.022 0.000 1.080 179 M CA 0.922 56.060 55.300 -0.271 0.000 1.084 179 M CB -1.404 30.640 32.600 -0.927 0.000 1.439 179 M HN 0.492 nan 8.290 nan 0.000 0.509 180 H N -3.843 115.184 119.070 -0.071 0.000 3.080 180 H HA -0.220 4.340 4.556 0.006 0.000 0.254 180 H C 0.392 175.609 175.328 -0.184 0.000 1.179 180 H CA 0.244 56.143 56.048 -0.249 0.000 1.144 180 H CB -1.363 28.230 29.762 -0.283 0.000 1.261 180 H HN 0.454 nan 8.280 nan 0.000 0.333 181 W N 0.984 122.292 121.300 0.013 0.000 2.538 181 W HA -0.135 4.532 4.660 0.011 0.000 0.254 181 W C 2.101 178.606 176.519 -0.022 0.000 1.249 181 W CA 1.222 58.588 57.345 0.036 0.000 1.253 181 W CB -0.795 28.776 29.460 0.185 0.000 1.130 181 W HN 0.628 nan 8.180 nan 0.000 0.618 182 W N 0.217 121.453 121.300 -0.106 0.000 3.077 182 W HA 0.271 4.934 4.660 0.005 0.000 0.266 182 W C 0.414 176.750 176.519 -0.305 0.000 1.300 182 W CA -0.420 56.631 57.345 -0.490 0.000 1.586 182 W CB -0.916 27.913 29.460 -1.050 0.000 1.103 182 W HN -0.319 nan 8.180 nan 0.000 0.652 183 R N 2.137 122.100 120.500 -0.895 0.000 2.594 183 R HA 0.090 4.433 4.340 0.006 0.000 0.272 183 R C -0.669 175.504 176.300 -0.212 0.000 1.074 183 R CA 0.110 55.708 56.100 -0.837 0.000 1.105 183 R CB 0.576 30.139 30.300 -1.229 0.000 1.008 183 R HN -0.156 nan 8.270 nan 0.000 0.472 184 D N 0.342 120.771 120.400 0.048 0.000 2.272 184 D HA 0.104 4.748 4.640 0.006 0.000 0.247 184 D C 0.277 176.622 176.300 0.074 0.000 0.990 184 D CA -0.420 53.610 54.000 0.049 0.000 0.931 184 D CB 1.503 42.321 40.800 0.030 0.000 1.195 184 D HN 0.414 nan 8.370 nan 0.000 0.477 185 E N -0.108 120.103 120.200 0.018 0.000 2.140 185 E HA -0.010 4.343 4.350 0.006 0.000 0.191 185 E C -0.301 176.292 176.600 -0.012 0.000 0.973 185 E CA -0.043 56.364 56.400 0.011 0.000 0.829 185 E CB 0.101 29.801 29.700 -0.000 0.000 0.781 185 E HN 0.485 nan 8.360 nan 0.000 0.466 186 D N 0.757 121.141 120.400 -0.027 0.000 5.509 186 D HA -0.154 4.489 4.640 0.006 0.000 0.121 186 D C -1.793 174.463 176.300 -0.073 0.000 0.991 186 D CA -0.266 53.704 54.000 -0.050 0.000 0.640 186 D CB 0.640 41.401 40.800 -0.064 0.000 1.258 186 D HN -0.083 nan 8.370 nan 0.000 0.696 187 P HA -0.195 nan 4.420 nan 0.000 0.215 187 P C 1.258 178.500 177.300 -0.095 0.000 1.157 187 P CA 1.593 64.656 63.100 -0.062 0.000 0.874 187 P CB 0.093 31.767 31.700 -0.043 0.000 0.790 188 Q N -1.182 118.557 119.800 -0.102 0.000 2.119 188 Q HA -0.086 4.257 4.340 0.006 0.000 0.201 188 Q C 2.212 178.087 176.000 -0.209 0.000 0.972 188 Q CA 1.410 57.140 55.803 -0.121 0.000 0.847 188 Q CB -0.592 28.089 28.738 -0.095 0.000 0.903 188 Q HN 0.167 nan 8.270 nan 0.000 0.433 189 A N 0.925 123.579 122.820 -0.276 0.000 1.877 189 A HA -0.171 4.153 4.320 0.006 0.000 0.216 189 A C 2.037 179.090 177.584 -0.883 0.000 1.186 189 A CA 1.089 52.787 52.037 -0.565 0.000 0.620 189 A CB -0.694 18.043 19.000 -0.440 0.000 0.822 189 A HN 0.295 nan 8.150 nan 0.000 0.443 190 L N -0.683 120.269 121.223 -0.451 0.000 2.046 190 L HA -0.214 4.130 4.340 0.006 0.000 0.208 190 L C 2.657 179.430 176.870 -0.161 0.000 1.077 190 L CA 1.916 56.617 54.840 -0.232 0.000 0.747 190 L CB -0.461 41.564 42.059 -0.056 0.000 0.896 190 L HN 0.492 nan 8.230 nan 0.000 0.432 191 K N -0.222 120.088 120.400 -0.150 0.000 2.032 191 K HA -0.278 4.045 4.320 0.006 0.000 0.209 191 K C 2.318 178.873 176.600 -0.076 0.000 1.048 191 K CA 2.035 58.273 56.287 -0.082 0.000 0.927 191 K CB -0.323 32.137 32.500 -0.067 0.000 0.712 191 K HN 0.409 nan 8.250 nan 0.000 0.441 192 c N 0.766 119.266 118.600 -0.167 0.000 2.432 192 c HA -0.041 4.533 4.570 0.006 0.000 0.282 192 c C 2.257 176.375 174.090 0.045 0.000 1.388 192 c CA 0.121 56.397 56.329 -0.089 0.000 1.777 192 c CB -1.125 41.310 42.510 -0.126 0.000 1.882 192 c HN 0.521 nan 8.230 nan 0.000 0.520 193 Y N 0.461 120.778 120.300 0.027 0.000 2.457 193 Y HA 0.120 4.671 4.550 0.001 0.000 0.292 193 Y C 2.386 178.310 175.900 0.041 0.000 1.125 193 Y CA 0.790 58.901 58.100 0.019 0.000 1.254 193 Y CB -0.754 37.674 38.460 -0.052 0.000 1.012 193 Y HN 0.493 nan 8.280 nan 0.000 0.555 194 Q N 0.206 120.104 119.800 0.164 0.000 2.206 194 Q HA 0.113 4.457 4.340 0.006 0.000 0.265 194 Q C -0.732 175.326 176.000 0.097 0.000 0.866 194 Q CA -0.067 55.808 55.803 0.120 0.000 1.073 194 Q CB 0.403 29.194 28.738 0.089 0.000 1.165 194 Q HN 0.143 nan 8.270 nan 0.000 0.465 195 D N 0.193 120.660 120.400 0.112 0.000 2.542 195 D HA 0.220 4.863 4.640 0.006 0.000 0.252 195 D C -2.208 174.176 176.300 0.140 0.000 1.222 195 D CA -2.059 52.003 54.000 0.104 0.000 0.895 195 D CB 1.892 42.741 40.800 0.082 0.000 1.207 195 D HN -0.152 nan 8.370 nan 0.000 0.558 196 P HA 0.179 nan 4.420 nan 0.000 0.237 196 P C 1.012 178.457 177.300 0.241 0.000 1.178 196 P CA 0.311 63.523 63.100 0.187 0.000 0.766 196 P CB 0.515 32.310 31.700 0.159 0.000 0.876 197 G N -1.730 107.189 108.800 0.199 0.000 3.126 197 G HA2 0.017 3.980 3.960 0.006 0.000 0.224 197 G HA3 0.017 3.980 3.960 0.006 0.000 0.224 197 G C -0.216 174.831 174.900 0.245 0.000 1.142 197 G CA 0.026 45.263 45.100 0.228 0.000 0.759 197 G HN 0.321 nan 8.290 nan 0.000 0.550 198 c N 0.463 119.186 118.600 0.204 0.000 2.347 198 c HA 0.606 5.179 4.570 0.006 0.000 0.353 198 c C 0.790 174.978 174.090 0.164 0.000 1.273 198 c CA -0.680 55.757 56.329 0.180 0.000 1.861 198 c CB -0.177 42.417 42.510 0.140 0.000 2.420 198 c HN 0.291 nan 8.230 nan 0.000 0.542 199 c N 6.205 124.892 118.600 0.144 0.000 3.074 199 c HA 0.368 4.941 4.570 0.006 0.000 0.224 199 c C -0.397 173.791 174.090 0.163 0.000 1.988 199 c CA -0.580 55.752 56.329 0.005 0.000 1.470 199 c CB -1.894 40.346 42.510 -0.449 0.000 2.762 199 c HN 0.945 nan 8.230 nan 0.000 0.502 200 D N 0.855 121.377 120.400 0.204 0.000 2.302 200 D HA 0.226 4.869 4.640 0.006 0.000 0.248 200 D C -0.298 176.173 176.300 0.286 0.000 1.094 200 D CA -0.054 54.084 54.000 0.231 0.000 0.897 200 D CB 0.535 41.431 40.800 0.161 0.000 1.200 200 D HN 0.294 nan 8.370 nan 0.000 0.429 201 F N 2.555 122.530 119.950 0.042 0.000 2.499 201 F HA 0.192 4.728 4.527 0.015 0.000 0.353 201 F C -0.518 175.333 175.800 0.085 0.000 1.196 201 F CA -1.022 56.950 58.000 -0.047 0.000 1.244 201 F CB -0.148 38.791 39.000 -0.102 0.000 1.577 201 F HN -0.042 nan 8.300 nan 0.000 0.614 202 V N 4.225 124.253 119.914 0.191 0.000 2.348 202 V HA 0.340 4.464 4.120 0.006 0.000 0.270 202 V C 0.365 176.552 176.094 0.156 0.000 1.037 202 V CA -0.413 61.940 62.300 0.088 0.000 0.872 202 V CB 0.563 32.404 31.823 0.030 0.000 1.002 202 V HN 0.676 nan 8.190 nan 0.000 0.464 203 T N 1.425 115.963 114.554 -0.027 0.000 2.942 203 T HA 0.573 4.927 4.350 0.006 0.000 0.289 203 T C -0.150 174.568 174.700 0.030 0.000 1.044 203 T CA -0.950 61.149 62.100 -0.002 0.000 1.023 203 T CB 1.732 70.498 68.868 -0.170 0.000 1.123 203 T HN 0.680 nan 8.240 nan 0.000 0.512 204 N N 0.332 119.066 118.700 0.057 0.000 2.381 204 N HA 0.293 5.036 4.740 0.006 0.000 0.254 204 N C 0.958 176.502 175.510 0.056 0.000 1.264 204 N CA -0.939 52.136 53.050 0.042 0.000 0.942 204 N CB 0.680 39.188 38.487 0.035 0.000 1.190 204 N HN 0.633 nan 8.380 nan 0.000 0.495 205 R N -0.397 120.109 120.500 0.009 0.000 2.090 205 R HA -0.031 4.313 4.340 0.006 0.000 0.228 205 R C 2.034 178.334 176.300 -0.001 0.000 1.110 205 R CA 1.292 57.375 56.100 -0.028 0.000 0.973 205 R CB -0.666 29.586 30.300 -0.080 0.000 0.869 205 R HN 0.741 nan 8.270 nan 0.000 0.440 206 A N 0.747 123.583 122.820 0.028 0.000 1.873 206 A HA -0.262 4.061 4.320 0.006 0.000 0.218 206 A C 2.029 179.659 177.584 0.077 0.000 1.193 206 A CA 1.549 53.608 52.037 0.035 0.000 0.629 206 A CB -0.842 18.176 19.000 0.029 0.000 0.826 206 A HN 0.475 nan 8.150 nan 0.000 0.447 207 Y N 0.367 120.692 120.300 0.041 0.000 2.200 207 Y HA 0.014 4.564 4.550 0.000 0.000 0.290 207 Y C 2.652 178.604 175.900 0.087 0.000 1.137 207 Y CA 1.066 59.225 58.100 0.097 0.000 1.163 207 Y CB -0.503 38.047 38.460 0.150 0.000 0.988 207 Y HN 0.332 nan 8.280 nan 0.000 0.518 208 A N 0.695 123.619 122.820 0.173 0.000 1.859 208 A HA -0.230 4.094 4.320 0.006 0.000 0.217 208 A C 2.248 179.844 177.584 0.020 0.000 1.198 208 A CA 2.390 54.488 52.037 0.102 0.000 0.629 208 A CB -1.231 17.808 19.000 0.065 0.000 0.830 208 A HN 0.554 nan 8.150 nan 0.000 0.446 209 I N -0.335 120.230 120.570 -0.008 0.000 2.142 209 I HA -0.263 3.910 4.170 0.006 0.000 0.240 209 I C 3.012 179.126 176.117 -0.004 0.000 1.078 209 I CA 1.187 62.487 61.300 0.000 0.000 1.343 209 I CB -0.471 37.511 38.000 -0.029 0.000 1.046 209 I HN 0.354 nan 8.210 nan 0.000 0.405 210 A N 0.753 123.539 122.820 -0.057 0.000 1.883 210 A HA -0.258 4.065 4.320 0.006 0.000 0.217 210 A C 2.523 180.030 177.584 -0.128 0.000 1.186 210 A CA 2.578 54.568 52.037 -0.077 0.000 0.624 210 A CB -1.012 17.943 19.000 -0.075 0.000 0.822 210 A HN 0.537 nan 8.150 nan 0.000 0.444 211 S N -0.805 114.716 115.700 -0.299 0.000 2.387 211 S HA -0.096 4.377 4.470 0.006 0.000 0.226 211 S C 2.058 176.618 174.600 -0.066 0.000 1.026 211 S CA 1.529 59.555 58.200 -0.289 0.000 0.972 211 S CB -0.645 62.172 63.200 -0.639 0.000 0.814 211 S HN 0.423 nan 8.310 nan 0.000 0.477 212 S N 2.194 117.920 115.700 0.042 0.000 2.353 212 S HA 0.008 4.482 4.470 0.006 0.000 0.222 212 S C 1.797 176.451 174.600 0.091 0.000 1.035 212 S CA 1.642 59.913 58.200 0.117 0.000 1.025 212 S CB -0.623 62.779 63.200 0.336 0.000 0.902 212 S HN 0.538 nan 8.310 nan 0.000 0.440 213 I N 0.815 121.493 120.570 0.181 0.000 2.163 213 I HA -0.209 3.965 4.170 0.006 0.000 0.243 213 I C 2.094 178.225 176.117 0.024 0.000 1.085 213 I CA 1.410 62.808 61.300 0.162 0.000 1.347 213 I CB -0.323 37.724 38.000 0.079 0.000 1.044 213 I HN 0.244 nan 8.210 nan 0.000 0.408 214 I N 0.039 120.594 120.570 -0.024 0.000 2.286 214 I HA -0.230 3.943 4.170 0.006 0.000 0.245 214 I C 2.578 178.640 176.117 -0.091 0.000 1.104 214 I CA 1.548 62.816 61.300 -0.052 0.000 1.397 214 I CB -0.115 37.862 38.000 -0.038 0.000 1.072 214 I HN 0.258 nan 8.210 nan 0.000 0.417 215 S N -0.967 114.666 115.700 -0.112 0.000 2.503 215 S HA 0.045 4.518 4.470 0.006 0.000 0.217 215 S C 1.432 175.902 174.600 -0.217 0.000 0.999 215 S CA -0.008 58.106 58.200 -0.143 0.000 0.914 215 S CB 0.039 63.177 63.200 -0.102 0.000 0.782 215 S HN 0.444 nan 8.310 nan 0.000 0.520 216 F N -0.085 119.548 119.950 -0.527 0.000 2.347 216 F HA 0.386 4.916 4.527 0.005 0.000 0.266 216 F C 1.437 176.930 175.800 -0.512 0.000 0.884 216 F CA -0.250 57.302 58.000 -0.747 0.000 1.123 216 F CB -0.248 37.743 39.000 -1.681 0.000 1.098 216 F HN 0.024 nan 8.300 nan 0.000 0.803 217 Y N 1.272 121.403 120.300 -0.282 0.000 2.181 217 Y HA -0.144 4.409 4.550 0.005 0.000 0.288 217 Y C 2.363 178.096 175.900 -0.278 0.000 1.146 217 Y CA 2.027 59.963 58.100 -0.274 0.000 1.164 217 Y CB -0.786 37.635 38.460 -0.064 0.000 0.982 217 Y HN 0.093 nan 8.280 nan 0.000 0.515 218 I N -0.173 120.350 120.570 -0.078 0.000 2.202 218 I HA -0.191 3.982 4.170 0.006 0.000 0.242 218 I C -0.622 175.392 176.117 -0.171 0.000 1.091 218 I CA 0.944 62.180 61.300 -0.107 0.000 1.368 218 I CB -1.472 36.476 38.000 -0.086 0.000 1.058 218 I HN 0.127 nan 8.210 nan 0.000 0.410 219 P HA -0.156 nan 4.420 nan 0.000 0.220 219 P C 1.779 178.910 177.300 -0.282 0.000 1.148 219 P CA 1.002 63.956 63.100 -0.244 0.000 0.803 219 P CB 0.042 31.579 31.700 -0.270 0.000 0.782 220 L N -0.825 120.152 121.223 -0.409 0.000 2.017 220 L HA -0.143 4.201 4.340 0.006 0.000 0.208 220 L C 2.203 178.962 176.870 -0.185 0.000 1.073 220 L CA 1.779 56.386 54.840 -0.387 0.000 0.745 220 L CB -1.317 40.356 42.059 -0.643 0.000 0.894 220 L HN -0.135 nan 8.230 nan 0.000 0.432 221 L N -0.974 120.165 121.223 -0.139 0.000 1.989 221 L HA -0.279 4.064 4.340 0.006 0.000 0.211 221 L C 2.538 179.380 176.870 -0.047 0.000 1.071 221 L CA 1.851 56.647 54.840 -0.073 0.000 0.749 221 L CB -0.573 41.437 42.059 -0.080 0.000 0.890 221 L HN 0.286 nan 8.230 nan 0.000 0.431 222 I N -0.759 119.759 120.570 -0.086 0.000 2.127 222 I HA -0.391 3.783 4.170 0.006 0.000 0.241 222 I C 2.708 178.825 176.117 0.001 0.000 1.075 222 I CA 1.626 62.897 61.300 -0.049 0.000 1.334 222 I CB -0.264 37.679 38.000 -0.096 0.000 1.040 222 I HN 0.341 nan 8.210 nan 0.000 0.405 223 M N 0.753 120.312 119.600 -0.068 0.000 2.065 223 M HA -0.251 4.232 4.480 0.006 0.000 0.259 223 M C 2.448 178.729 176.300 -0.030 0.000 1.069 223 M CA 2.107 57.364 55.300 -0.071 0.000 1.110 223 M CB -0.154 32.372 32.600 -0.123 0.000 1.328 223 M HN 0.136 nan 8.290 nan 0.000 0.405 224 I N -0.106 120.453 120.570 -0.018 0.000 2.099 224 I HA -0.356 3.817 4.170 0.006 0.000 0.239 224 I C 2.342 178.475 176.117 0.026 0.000 1.066 224 I CA 1.848 63.148 61.300 -0.000 0.000 1.324 224 I CB -0.574 37.430 38.000 0.007 0.000 1.037 224 I HN 0.343 nan 8.210 nan 0.000 0.401 225 F N 1.098 120.998 119.950 -0.084 0.000 2.091 225 F HA -0.273 4.258 4.527 0.007 0.000 0.299 225 F C 2.321 178.059 175.800 -0.104 0.000 1.103 225 F CA 1.911 59.859 58.000 -0.086 0.000 1.228 225 F CB -0.422 38.522 39.000 -0.094 0.000 0.984 225 F HN -0.201 nan 8.300 nan 0.000 0.477 226 V N 0.481 120.352 119.914 -0.072 0.000 2.358 226 V HA -0.255 3.869 4.120 0.006 0.000 0.246 226 V C 2.756 178.751 176.094 -0.164 0.000 1.047 226 V CA 1.694 63.859 62.300 -0.224 0.000 1.035 226 V CB -1.461 30.299 31.823 -0.105 0.000 0.658 226 V HN 0.512 nan 8.190 nan 0.000 0.452 227 A N -0.404 122.366 122.820 -0.083 0.000 1.972 227 A HA -0.141 4.182 4.320 0.006 0.000 0.219 227 A C 2.215 179.783 177.584 -0.027 0.000 1.169 227 A CA 1.536 53.551 52.037 -0.037 0.000 0.635 227 A CB -0.485 18.496 19.000 -0.032 0.000 0.810 227 A HN 0.487 nan 8.150 nan 0.000 0.446 228 L N -1.126 120.043 121.223 -0.090 0.000 2.083 228 L HA -0.168 4.175 4.340 0.006 0.000 0.209 228 L C 2.879 179.730 176.870 -0.030 0.000 1.083 228 L CA 1.189 55.986 54.840 -0.073 0.000 0.752 228 L CB -0.537 41.445 42.059 -0.128 0.000 0.899 228 L HN 0.402 nan 8.230 nan 0.000 0.433 229 R N -0.431 119.980 120.500 -0.149 0.000 2.075 229 R HA -0.094 4.250 4.340 0.006 0.000 0.232 229 R C 2.210 178.604 176.300 0.156 0.000 1.126 229 R CA 1.031 57.098 56.100 -0.056 0.000 0.963 229 R CB -0.630 29.504 30.300 -0.276 0.000 0.858 229 R HN 0.231 nan 8.270 nan 0.000 0.435 230 V N 0.732 120.752 119.914 0.176 0.000 2.287 230 V HA -0.304 3.820 4.120 0.006 0.000 0.248 230 V C 2.107 178.239 176.094 0.064 0.000 1.053 230 V CA 1.894 64.274 62.300 0.133 0.000 1.027 230 V CB -0.769 31.113 31.823 0.098 0.000 0.646 230 V HN 0.243 nan 8.190 nan 0.000 0.447 231 Y N 1.171 121.445 120.300 -0.043 0.000 2.053 231 Y HA -0.303 4.251 4.550 0.006 0.000 0.277 231 Y C 2.762 178.637 175.900 -0.041 0.000 1.159 231 Y CA 2.142 60.208 58.100 -0.057 0.000 1.125 231 Y CB -0.374 38.057 38.460 -0.049 0.000 0.969 231 Y HN 0.073 nan 8.280 nan 0.000 0.492 232 R N -0.039 120.489 120.500 0.046 0.000 2.115 232 R HA -0.211 4.132 4.340 0.006 0.000 0.239 232 R C 2.182 178.435 176.300 -0.079 0.000 1.133 232 R CA 1.891 57.972 56.100 -0.032 0.000 0.935 232 R CB -0.356 29.962 30.300 0.030 0.000 0.853 232 R HN 0.372 nan 8.270 nan 0.000 0.433 233 E N 0.203 120.377 120.200 -0.044 0.000 2.118 233 E HA -0.192 4.162 4.350 0.006 0.000 0.195 233 E C 1.978 178.529 176.600 -0.082 0.000 0.992 233 E CA 1.400 57.760 56.400 -0.066 0.000 0.804 233 E CB -0.296 29.346 29.700 -0.097 0.000 0.741 233 E HN 0.401 nan 8.360 nan 0.000 0.458 234 A N 1.505 124.248 122.820 -0.129 0.000 1.908 234 A HA -0.225 4.099 4.320 0.006 0.000 0.218 234 A C 2.169 179.735 177.584 -0.031 0.000 1.181 234 A CA 1.889 53.843 52.037 -0.137 0.000 0.627 234 A CB -0.426 18.318 19.000 -0.426 0.000 0.818 234 A HN 0.155 nan 8.150 nan 0.000 0.445 235 K N -0.510 119.781 120.400 -0.183 0.000 2.057 235 K HA -0.167 4.156 4.320 0.006 0.000 0.207 235 K C 2.048 178.608 176.600 -0.067 0.000 1.049 235 K CA 1.508 57.703 56.287 -0.154 0.000 0.931 235 K CB -0.160 32.179 32.500 -0.267 0.000 0.714 235 K HN 0.618 nan 8.250 nan 0.000 0.440 236 E N 0.455 120.619 120.200 -0.060 0.000 2.153 236 E HA -0.205 4.148 4.350 0.006 0.000 0.194 236 E C 1.644 178.231 176.600 -0.022 0.000 0.988 236 E CA 1.116 57.495 56.400 -0.036 0.000 0.811 236 E CB 0.168 29.848 29.700 -0.034 0.000 0.746 236 E HN 0.396 nan 8.360 nan 0.000 0.466 237 Q N -0.374 119.422 119.800 -0.007 0.000 2.482 237 Q HA 0.005 4.349 4.340 0.006 0.000 0.209 237 Q C 1.654 177.637 176.000 -0.029 0.000 0.961 237 Q CA 0.260 56.060 55.803 -0.005 0.000 0.945 237 Q CB 0.314 29.069 28.738 0.029 0.000 1.012 237 Q HN 0.352 nan 8.270 nan 0.000 0.515 238 I N -0.302 120.252 120.570 -0.026 0.000 3.941 238 I HA 0.001 4.174 4.170 0.006 0.000 0.321 238 I C 0.610 176.703 176.117 -0.041 0.000 1.284 238 I CA -0.154 61.115 61.300 -0.050 0.000 1.226 238 I CB 0.436 38.417 38.000 -0.032 0.000 1.045 238 I HN 0.009 nan 8.210 nan 0.000 0.420 239 R N 2.042 122.523 120.500 -0.030 0.000 2.583 239 R HA -0.083 4.261 4.340 0.006 0.000 0.274 239 R C 0.484 176.768 176.300 -0.027 0.000 0.998 239 R CA 0.819 56.904 56.100 -0.025 0.000 1.081 239 R CB 0.256 30.544 30.300 -0.020 0.000 0.940 239 R HN 0.187 nan 8.270 nan 0.000 0.413 240 K N 0.723 121.109 120.400 -0.024 0.000 3.547 240 K HA -0.273 4.050 4.320 0.006 0.000 0.309 240 K C 1.143 177.724 176.600 -0.031 0.000 1.324 240 K CA 1.207 57.480 56.287 -0.024 0.000 0.988 240 K CB -1.195 31.292 32.500 -0.021 0.000 1.261 240 K HN 0.647 nan 8.250 nan 0.000 0.444 241 I N 1.615 122.161 120.570 -0.040 0.000 2.252 241 I HA -0.192 3.981 4.170 0.006 0.000 0.245 241 I C 0.869 176.962 176.117 -0.039 0.000 1.102 241 I CA 1.628 62.897 61.300 -0.051 0.000 1.385 241 I CB 0.091 38.046 38.000 -0.075 0.000 1.064 241 I HN 0.154 nan 8.210 nan 0.000 0.414 242 D N 1.542 121.924 120.400 -0.030 0.000 2.344 242 D HA 0.061 4.705 4.640 0.006 0.000 0.242 242 D C 0.632 176.921 176.300 -0.018 0.000 1.159 242 D CA 0.211 54.197 54.000 -0.023 0.000 0.859 242 D CB -0.056 40.733 40.800 -0.018 0.000 0.925 242 D HN 0.313 nan 8.370 nan 0.000 0.510 273 S N 0.370 116.064 115.700 -0.011 0.000 2.603 273 S HA 0.136 4.609 4.470 0.006 0.000 0.220 273 S C 1.155 175.747 174.600 -0.012 0.000 0.967 273 S CA 0.991 59.184 58.200 -0.010 0.000 0.920 273 S CB -0.141 63.053 63.200 -0.009 0.000 0.773 273 S HN 0.498 nan 8.310 nan 0.000 0.529 274 K N 0.851 121.242 120.400 -0.016 0.000 2.380 274 K HA 0.226 4.549 4.320 0.006 0.000 0.198 274 K C 1.929 178.516 176.600 -0.021 0.000 1.070 274 K CA -0.150 56.125 56.287 -0.019 0.000 1.040 274 K CB 0.026 32.512 32.500 -0.024 0.000 0.903 274 K HN 0.379 nan 8.250 nan 0.000 0.549 275 R N 2.361 122.850 120.500 -0.019 0.000 2.140 275 R HA -0.257 4.087 4.340 0.006 0.000 0.250 275 R C 2.022 178.311 176.300 -0.017 0.000 1.150 275 R CA 2.185 58.274 56.100 -0.018 0.000 0.966 275 R CB 0.054 30.345 30.300 -0.014 0.000 0.869 275 R HN -0.063 nan 8.270 nan 0.000 0.445 276 K N -0.077 120.314 120.400 -0.015 0.000 2.099 276 K HA 0.000 4.324 4.320 0.006 0.000 0.203 276 K C 1.504 178.095 176.600 -0.015 0.000 1.047 276 K CA 1.723 58.002 56.287 -0.013 0.000 0.963 276 K CB -0.244 32.250 32.500 -0.010 0.000 0.759 276 K HN 0.350 nan 8.250 nan 0.000 0.451 277 T N -0.680 113.864 114.554 -0.015 0.000 3.407 277 T HA -0.047 4.307 4.350 0.006 0.000 0.204 277 T C 1.822 176.509 174.700 -0.022 0.000 0.879 277 T CA 1.177 63.268 62.100 -0.016 0.000 2.438 277 T CB -1.058 67.803 68.868 -0.012 0.000 1.594 277 T HN 0.165 nan 8.240 nan 0.000 0.353 278 S N 1.273 116.959 115.700 -0.024 0.000 2.440 278 S HA -0.135 4.338 4.470 0.006 0.000 0.238 278 S C 2.028 176.600 174.600 -0.047 0.000 1.010 278 S CA 1.022 59.203 58.200 -0.032 0.000 0.972 278 S CB -0.555 62.627 63.200 -0.031 0.000 0.774 278 S HN 0.464 nan 8.310 nan 0.000 0.501 279 R N 1.070 121.543 120.500 -0.045 0.000 2.115 279 R HA 0.032 4.375 4.340 0.006 0.000 0.226 279 R C 1.889 178.153 176.300 -0.060 0.000 1.100 279 R CA 0.976 57.042 56.100 -0.058 0.000 0.980 279 R CB -0.285 29.987 30.300 -0.046 0.000 0.875 279 R HN 0.368 nan 8.270 nan 0.000 0.445 280 V N 1.017 120.906 119.914 -0.042 0.000 2.446 280 V HA -0.177 3.947 4.120 0.006 0.000 0.244 280 V C 2.441 178.514 176.094 -0.036 0.000 1.039 280 V CA 1.006 63.285 62.300 -0.035 0.000 1.045 280 V CB -0.231 31.579 31.823 -0.022 0.000 0.681 280 V HN 0.262 nan 8.190 nan 0.000 0.459 281 M N -0.636 118.943 119.600 -0.035 0.000 2.143 281 M HA -0.205 4.278 4.480 0.006 0.000 0.258 281 M C 2.011 178.285 176.300 -0.044 0.000 1.071 281 M CA 1.918 57.198 55.300 -0.033 0.000 1.088 281 M CB -1.164 31.418 32.600 -0.032 0.000 1.360 281 M HN 0.340 nan 8.290 nan 0.000 0.404 282 L N -1.109 120.065 121.223 -0.081 0.000 2.375 282 L HA 0.023 4.367 4.340 0.006 0.000 0.215 282 L C 1.988 178.734 176.870 -0.206 0.000 1.108 282 L CA 0.755 55.503 54.840 -0.153 0.000 0.830 282 L CB -0.187 41.745 42.059 -0.212 0.000 0.959 282 L HN 0.146 nan 8.230 nan 0.000 0.457 283 M N -1.197 118.331 119.600 -0.119 0.000 2.236 283 M HA -0.069 4.415 4.480 0.006 0.000 0.266 283 M C 2.297 178.606 176.300 0.014 0.000 1.070 283 M CA 1.108 56.370 55.300 -0.064 0.000 1.137 283 M CB -0.806 31.769 32.600 -0.042 0.000 1.378 283 M HN 0.246 nan 8.290 nan 0.000 0.426 284 R N 0.629 121.134 120.500 0.009 0.000 2.081 284 R HA -0.152 4.191 4.340 0.006 0.000 0.235 284 R C 1.849 178.184 176.300 0.059 0.000 1.131 284 R CA 1.502 57.620 56.100 0.030 0.000 0.960 284 R CB 0.019 30.326 30.300 0.011 0.000 0.856 284 R HN 0.418 nan 8.270 nan 0.000 0.436 285 E N -1.137 119.105 120.200 0.070 0.000 2.106 285 E HA -0.165 4.188 4.350 0.006 0.000 0.192 285 E C 1.815 178.525 176.600 0.183 0.000 0.984 285 E CA 1.012 57.479 56.400 0.111 0.000 0.806 285 E CB 0.007 29.778 29.700 0.118 0.000 0.750 285 E HN 0.554 nan 8.360 nan 0.000 0.458 286 H N -0.473 118.597 119.070 -0.001 0.000 2.470 286 H HA 0.004 4.563 4.556 0.006 0.000 0.289 286 H C 1.885 177.229 175.328 0.027 0.000 1.033 286 H CA 0.624 56.676 56.048 0.007 0.000 1.331 286 H CB 0.357 30.116 29.762 -0.006 0.000 1.414 286 H HN -0.044 nan 8.280 nan 0.000 0.545 287 K N 0.796 121.283 120.400 0.145 0.000 2.057 287 K HA -0.042 4.282 4.320 0.006 0.000 0.206 287 K C 2.400 179.055 176.600 0.092 0.000 1.050 287 K CA 0.905 57.253 56.287 0.101 0.000 0.935 287 K CB 0.058 32.608 32.500 0.083 0.000 0.715 287 K HN 0.142 nan 8.250 nan 0.000 0.439 288 A N 1.043 123.918 122.820 0.091 0.000 1.877 288 A HA -0.167 4.156 4.320 0.006 0.000 0.216 288 A C 2.071 179.703 177.584 0.079 0.000 1.186 288 A CA 1.285 53.378 52.037 0.093 0.000 0.620 288 A CB -0.716 18.334 19.000 0.083 0.000 0.822 288 A HN 0.215 nan 8.150 nan 0.000 0.443 289 L N -0.760 120.492 121.223 0.047 0.000 2.012 289 L HA -0.229 4.114 4.340 0.006 0.000 0.210 289 L C 2.721 179.611 176.870 0.033 0.000 1.073 289 L CA 2.141 56.989 54.840 0.014 0.000 0.748 289 L CB -0.500 41.514 42.059 -0.074 0.000 0.891 289 L HN 0.488 nan 8.230 nan 0.000 0.431 290 K N -0.630 119.795 120.400 0.041 0.000 2.097 290 K HA -0.171 4.153 4.320 0.006 0.000 0.206 290 K C 1.960 178.598 176.600 0.063 0.000 1.049 290 K CA 1.793 58.114 56.287 0.057 0.000 0.933 290 K CB 0.015 32.556 32.500 0.067 0.000 0.717 290 K HN 0.278 nan 8.250 nan 0.000 0.442 291 T N 2.162 116.763 114.554 0.078 0.000 2.607 291 T HA -0.183 4.170 4.350 0.006 0.000 0.267 291 T C 1.799 176.553 174.700 0.090 0.000 1.049 291 T CA 1.696 63.850 62.100 0.090 0.000 1.162 291 T CB -0.306 68.640 68.868 0.131 0.000 0.863 291 T HN 0.180 nan 8.240 nan 0.000 0.424 292 L N 0.745 122.031 121.223 0.105 0.000 2.043 292 L HA -0.127 4.216 4.340 0.006 0.000 0.212 292 L C 3.018 179.924 176.870 0.059 0.000 1.075 292 L CA 1.516 56.413 54.840 0.096 0.000 0.752 292 L CB -1.301 40.812 42.059 0.089 0.000 0.891 292 L HN 0.396 nan 8.230 nan 0.000 0.432 293 G N 0.534 109.364 108.800 0.049 0.000 2.476 293 G HA2 -0.258 3.706 3.960 0.006 0.000 0.218 293 G HA3 -0.258 3.706 3.960 0.006 0.000 0.218 293 G C 1.570 176.492 174.900 0.036 0.000 1.164 293 G CA 1.016 46.137 45.100 0.036 0.000 0.768 293 G HN 0.316 nan 8.290 nan 0.000 0.560 294 I N 0.778 121.372 120.570 0.039 0.000 2.252 294 I HA -0.122 4.052 4.170 0.006 0.000 0.245 294 I C 2.568 178.706 176.117 0.037 0.000 1.102 294 I CA 0.354 61.674 61.300 0.032 0.000 1.385 294 I CB -0.141 37.872 38.000 0.022 0.000 1.064 294 I HN 0.062 nan 8.210 nan 0.000 0.414 295 I N 0.546 121.134 120.570 0.029 0.000 2.113 295 I HA -0.355 3.818 4.170 0.006 0.000 0.242 295 I C 2.556 178.728 176.117 0.092 0.000 1.064 295 I CA 2.210 63.532 61.300 0.037 0.000 1.320 295 I CB -1.020 37.004 38.000 0.041 0.000 1.028 295 I HN 0.306 nan 8.210 nan 0.000 0.406 296 M N -0.155 119.484 119.600 0.065 0.000 2.229 296 M HA -0.062 4.421 4.480 0.006 0.000 0.264 296 M C 2.263 178.645 176.300 0.138 0.000 1.063 296 M CA 1.696 57.038 55.300 0.071 0.000 1.114 296 M CB -0.743 31.866 32.600 0.015 0.000 1.387 296 M HN 0.304 nan 8.290 nan 0.000 0.420 297 G N -0.293 108.567 108.800 0.100 0.000 2.394 297 G HA2 -0.086 3.877 3.960 0.006 0.000 0.215 297 G HA3 -0.086 3.877 3.960 0.006 0.000 0.215 297 G C 1.505 176.479 174.900 0.123 0.000 1.165 297 G CA 0.416 45.572 45.100 0.094 0.000 0.784 297 G HN 0.273 nan 8.290 nan 0.000 0.535 298 V N 0.342 120.330 119.914 0.123 0.000 2.323 298 V HA -0.056 4.067 4.120 0.006 0.000 0.244 298 V C 2.281 178.473 176.094 0.162 0.000 1.041 298 V CA 1.614 63.977 62.300 0.105 0.000 1.025 298 V CB -0.595 31.268 31.823 0.067 0.000 0.656 298 V HN 0.368 nan 8.190 nan 0.000 0.451 299 F N 1.493 121.503 119.950 0.100 0.000 2.063 299 F HA -0.298 4.233 4.527 0.006 0.000 0.298 299 F C 2.465 178.435 175.800 0.283 0.000 1.109 299 F CA 2.554 60.679 58.000 0.208 0.000 1.212 299 F CB -0.684 38.433 39.000 0.194 0.000 0.973 299 F HN 0.140 nan 8.300 nan 0.000 0.480 300 T N 1.492 116.314 114.554 0.446 0.000 2.665 300 T HA -0.235 4.119 4.350 0.006 0.000 0.268 300 T C 2.112 176.928 174.700 0.193 0.000 1.035 300 T CA 1.968 64.280 62.100 0.353 0.000 1.151 300 T CB -0.634 68.389 68.868 0.259 0.000 0.862 300 T HN 0.268 nan 8.240 nan 0.000 0.438 301 L N 0.249 121.531 121.223 0.100 0.000 2.141 301 L HA -0.075 4.269 4.340 0.006 0.000 0.209 301 L C 2.751 179.570 176.870 -0.084 0.000 1.094 301 L CA 0.770 55.618 54.840 0.014 0.000 0.763 301 L CB -0.521 41.543 42.059 0.009 0.000 0.908 301 L HN 0.384 nan 8.230 nan 0.000 0.437 302 C N -1.695 117.521 119.300 -0.141 0.000 2.432 302 C HA -0.138 4.326 4.460 0.006 0.000 0.282 302 C C 2.170 176.804 174.990 -0.594 0.000 1.388 302 C CA 0.408 59.209 59.018 -0.362 0.000 1.777 302 C CB -1.107 26.373 27.740 -0.432 0.000 1.882 302 C HN 0.670 nan 8.230 nan 0.000 0.520 303 W N -1.608 119.532 121.300 -0.266 0.000 2.871 303 W HA 0.264 4.927 4.660 0.004 0.000 0.267 303 W C 2.040 178.410 176.519 -0.249 0.000 1.180 303 W CA -0.448 56.721 57.345 -0.294 0.000 1.463 303 W CB -0.378 28.865 29.460 -0.362 0.000 0.966 303 W HN -0.009 nan 8.180 nan 0.000 0.605 304 L N 2.119 123.393 121.223 0.085 0.000 2.012 304 L HA -0.099 4.245 4.340 0.006 0.000 0.210 304 L C -0.719 176.074 176.870 -0.130 0.000 1.073 304 L CA 2.329 57.214 54.840 0.075 0.000 0.748 304 L CB -1.876 40.283 42.059 0.166 0.000 0.891 304 L HN -0.229 nan 8.230 nan 0.000 0.431 305 P HA -0.227 nan 4.420 nan 0.000 0.215 305 P C 1.754 178.675 177.300 -0.632 0.000 1.153 305 P CA 1.491 64.166 63.100 -0.709 0.000 0.853 305 P CB -0.259 30.623 31.700 -1.364 0.000 0.788 306 F N -0.666 118.917 119.950 -0.612 0.000 2.113 306 F HA -0.132 4.400 4.527 0.009 0.000 0.297 306 F C 1.899 177.358 175.800 -0.570 0.000 1.103 306 F CA 1.456 59.107 58.000 -0.581 0.000 1.248 306 F CB -0.902 37.727 39.000 -0.618 0.000 0.999 306 F HN -0.243 nan 8.300 nan 0.000 0.475 307 F N 0.246 119.915 119.950 -0.468 0.000 2.365 307 F HA -0.080 4.449 4.527 0.003 0.000 0.300 307 F C 2.108 177.784 175.800 -0.207 0.000 1.090 307 F CA 0.859 58.534 58.000 -0.542 0.000 1.408 307 F CB -0.728 37.727 39.000 -0.907 0.000 1.060 307 F HN 0.001 nan 8.300 nan 0.000 0.534 308 L N -1.234 119.991 121.223 0.003 0.000 2.044 308 L HA -0.177 4.166 4.340 0.006 0.000 0.205 308 L C 2.413 179.261 176.870 -0.038 0.000 1.075 308 L CA 0.711 55.587 54.840 0.060 0.000 0.747 308 L CB -0.700 41.367 42.059 0.013 0.000 0.903 308 L HN -0.109 nan 8.230 nan 0.000 0.435 309 V N 0.220 120.029 119.914 -0.175 0.000 2.343 309 V HA -0.305 3.819 4.120 0.006 0.000 0.247 309 V C 2.303 178.322 176.094 -0.125 0.000 1.051 309 V CA 1.933 64.154 62.300 -0.131 0.000 1.036 309 V CB -0.644 31.099 31.823 -0.134 0.000 0.654 309 V HN 0.500 nan 8.190 nan 0.000 0.451 310 N N 0.341 118.802 118.700 -0.398 0.000 2.037 310 N HA -0.196 4.548 4.740 0.006 0.000 0.196 310 N C 1.601 177.097 175.510 -0.024 0.000 1.034 310 N CA 1.925 54.832 53.050 -0.239 0.000 0.861 310 N CB -0.275 37.906 38.487 -0.510 0.000 1.039 310 N HN 0.319 nan 8.380 nan 0.000 0.427 311 I N 0.143 120.722 120.570 0.015 0.000 2.252 311 I HA -0.173 4.001 4.170 0.006 0.000 0.245 311 I C 2.197 178.325 176.117 0.018 0.000 1.102 311 I CA 0.638 61.959 61.300 0.034 0.000 1.385 311 I CB -1.187 36.888 38.000 0.125 0.000 1.064 311 I HN -0.018 nan 8.210 nan 0.000 0.414 312 V N 1.779 121.744 119.914 0.085 0.000 2.250 312 V HA -0.341 3.782 4.120 0.006 0.000 0.250 312 V C 2.243 178.386 176.094 0.082 0.000 1.060 312 V CA 2.161 64.539 62.300 0.129 0.000 1.030 312 V CB -1.042 30.845 31.823 0.107 0.000 0.643 312 V HN 0.415 nan 8.190 nan 0.000 0.445 313 N N -0.065 118.668 118.700 0.055 0.000 2.247 313 N HA -0.154 4.589 4.740 0.006 0.000 0.189 313 N C 1.612 177.084 175.510 -0.063 0.000 1.009 313 N CA 1.367 54.425 53.050 0.014 0.000 0.872 313 N CB -0.625 37.871 38.487 0.015 0.000 0.980 313 N HN 0.412 nan 8.380 nan 0.000 0.436 314 V N 0.071 119.881 119.914 -0.174 0.000 2.295 314 V HA -0.192 3.932 4.120 0.006 0.000 0.246 314 V C 1.592 177.479 176.094 -0.345 0.000 1.049 314 V CA 1.471 63.560 62.300 -0.350 0.000 1.024 314 V CB -0.537 30.929 31.823 -0.595 0.000 0.648 314 V HN 0.148 nan 8.190 nan 0.000 0.447 315 F N -0.870 119.087 119.950 0.011 0.000 2.569 315 F HA 0.244 4.767 4.527 -0.007 0.000 0.295 315 F C 1.159 176.961 175.800 0.003 0.000 1.115 315 F CA 0.374 58.377 58.000 0.004 0.000 1.450 315 F CB 0.049 39.049 39.000 0.002 0.000 1.107 315 F HN 0.149 nan 8.300 nan 0.000 0.563 316 N N 0.108 118.895 118.700 0.145 0.000 2.621 316 N HA 0.123 4.866 4.740 0.006 0.000 0.271 316 N C 0.588 176.123 175.510 0.042 0.000 1.181 316 N CA -0.094 53.008 53.050 0.087 0.000 0.805 316 N CB 1.013 39.556 38.487 0.093 0.000 1.351 316 N HN -0.022 nan 8.380 nan 0.000 0.539 317 R N 0.548 121.056 120.500 0.015 0.000 2.152 317 R HA -0.031 4.313 4.340 0.006 0.000 0.232 317 R C -0.309 175.985 176.300 -0.011 0.000 1.117 317 R CA 0.892 56.985 56.100 -0.013 0.000 0.981 317 R CB 0.265 30.548 30.300 -0.028 0.000 0.870 317 R HN 0.426 nan 8.270 nan 0.000 0.451 318 D N 0.170 120.572 120.400 0.003 0.000 2.491 318 D HA 0.031 4.674 4.640 0.006 0.000 0.228 318 D C 0.987 177.292 176.300 0.009 0.000 1.183 318 D CA 0.045 54.046 54.000 0.002 0.000 0.827 318 D CB 0.575 41.378 40.800 0.005 0.000 0.989 318 D HN 0.034 nan 8.370 nan 0.000 0.494 319 L N -0.317 120.915 121.223 0.015 0.000 2.349 319 L HA 0.187 4.530 4.340 0.006 0.000 0.200 319 L C 0.324 177.195 176.870 0.002 0.000 1.064 319 L CA 0.804 55.655 54.840 0.019 0.000 0.821 319 L CB 0.364 42.446 42.059 0.038 0.000 1.027 319 L HN -0.284 nan 8.230 nan 0.000 0.476 320 V N 3.562 123.479 119.914 0.005 0.000 2.432 320 V HA 0.289 4.413 4.120 0.006 0.000 0.271 320 V C -1.919 174.118 176.094 -0.095 0.000 1.046 320 V CA -1.508 60.773 62.300 -0.033 0.000 0.945 320 V CB 0.328 32.188 31.823 0.062 0.000 0.992 320 V HN 0.255 nan 8.190 nan 0.000 0.471 321 P HA 0.064 nan 4.420 nan 0.000 0.267 321 P C 0.472 177.580 177.300 -0.319 0.000 1.200 321 P CA -0.122 62.812 63.100 -0.278 0.000 0.772 321 P CB 0.934 32.354 31.700 -0.466 0.000 0.855 322 D N 1.193 121.518 120.400 -0.125 0.000 2.190 322 D HA -0.145 4.498 4.640 0.006 0.000 0.200 322 D C 1.707 178.037 176.300 0.051 0.000 0.992 322 D CA 1.255 55.247 54.000 -0.014 0.000 0.854 322 D CB -0.150 40.688 40.800 0.064 0.000 0.936 322 D HN 0.581 nan 8.370 nan 0.000 0.462 323 W N 0.038 121.372 121.300 0.057 0.000 2.576 323 W HA 0.046 4.712 4.660 0.009 0.000 0.270 323 W C 1.647 178.168 176.519 0.002 0.000 1.255 323 W CA -0.205 57.166 57.345 0.043 0.000 1.314 323 W CB -1.158 28.305 29.460 0.006 0.000 1.101 323 W HN -0.070 nan 8.180 nan 0.000 0.595 324 L N 0.498 121.165 121.223 -0.927 0.000 2.109 324 L HA 0.004 4.347 4.340 0.006 0.000 0.207 324 L C 2.563 179.129 176.870 -0.507 0.000 1.086 324 L CA 1.538 55.786 54.840 -0.987 0.000 0.760 324 L CB -1.080 40.189 42.059 -1.317 0.000 0.910 324 L HN -0.130 nan 8.230 nan 0.000 0.437 325 F N -0.484 119.285 119.950 -0.301 0.000 2.011 325 F HA -0.296 4.235 4.527 0.006 0.000 0.296 325 F C 2.342 178.201 175.800 0.099 0.000 1.144 325 F CA 2.473 60.466 58.000 -0.012 0.000 1.185 325 F CB -0.625 38.385 39.000 0.016 0.000 0.961 325 F HN -0.133 nan 8.300 nan 0.000 0.485 326 V N 0.532 120.681 119.914 0.392 0.000 2.370 326 V HA -0.403 3.721 4.120 0.006 0.000 0.252 326 V C 2.594 178.836 176.094 0.246 0.000 1.068 326 V CA 1.884 64.390 62.300 0.344 0.000 1.061 326 V CB -1.728 30.331 31.823 0.392 0.000 0.656 326 V HN 0.550 nan 8.190 nan 0.000 0.455 327 A N -0.294 122.599 122.820 0.121 0.000 1.858 327 A HA -0.190 4.134 4.320 0.006 0.000 0.216 327 A C 2.040 179.659 177.584 0.057 0.000 1.190 327 A CA 1.936 54.012 52.037 0.066 0.000 0.617 327 A CB -0.719 18.239 19.000 -0.070 0.000 0.827 327 A HN 0.435 nan 8.150 nan 0.000 0.443 328 F N 0.209 120.114 119.950 -0.074 0.000 2.161 328 F HA -0.159 4.370 4.527 0.004 0.000 0.300 328 F C 2.149 177.700 175.800 -0.416 0.000 1.089 328 F CA 0.920 58.805 58.000 -0.192 0.000 1.282 328 F CB -1.349 37.556 39.000 -0.159 0.000 1.010 328 F HN 0.397 nan 8.300 nan 0.000 0.485 329 N N -1.393 117.131 118.700 -0.294 0.000 2.166 329 N HA -0.232 4.512 4.740 0.006 0.000 0.186 329 N C 1.734 176.567 175.510 -1.128 0.000 1.019 329 N CA 1.087 53.560 53.050 -0.962 0.000 0.856 329 N CB -0.222 37.752 38.487 -0.856 0.000 0.993 329 N HN 0.212 nan 8.380 nan 0.000 0.426 330 W N 0.481 121.388 121.300 -0.656 0.000 2.476 330 W HA 0.044 4.707 4.660 0.005 0.000 0.281 330 W C 1.944 178.225 176.519 -0.398 0.000 1.230 330 W CA -0.155 56.870 57.345 -0.534 0.000 1.287 330 W CB -0.450 28.886 29.460 -0.208 0.000 1.108 330 W HN 0.126 nan 8.180 nan 0.000 0.567 331 L N 0.949 122.073 121.223 -0.164 0.000 2.043 331 L HA -0.095 4.249 4.340 0.006 0.000 0.212 331 L C 2.340 178.861 176.870 -0.581 0.000 1.075 331 L CA 2.545 57.240 54.840 -0.241 0.000 0.752 331 L CB -1.435 40.533 42.059 -0.150 0.000 0.891 331 L HN 0.048 nan 8.230 nan 0.000 0.432 332 G N -1.300 106.846 108.800 -1.090 0.000 2.553 332 G HA2 -0.350 3.613 3.960 0.006 0.000 0.218 332 G HA3 -0.350 3.613 3.960 0.006 0.000 0.218 332 G C 1.395 175.748 174.900 -0.913 0.000 1.195 332 G CA 1.182 45.022 45.100 -2.099 0.000 0.779 332 G HN 0.463 nan 8.290 nan 0.000 0.577 333 Y N 1.348 121.287 120.300 -0.602 0.000 2.274 333 Y HA 0.075 4.628 4.550 0.006 0.000 0.290 333 Y C 3.098 178.934 175.900 -0.107 0.000 1.145 333 Y CA -0.039 57.904 58.100 -0.261 0.000 1.203 333 Y CB -1.222 37.014 38.460 -0.374 0.000 0.984 333 Y HN 0.288 nan 8.280 nan 0.000 0.533 334 A N 0.379 123.220 122.820 0.034 0.000 2.019 334 A HA -0.262 4.061 4.320 0.006 0.000 0.219 334 A C 2.157 179.752 177.584 0.020 0.000 1.164 334 A CA 1.710 53.782 52.037 0.058 0.000 0.644 334 A CB -1.051 17.962 19.000 0.021 0.000 0.805 334 A HN 0.533 nan 8.150 nan 0.000 0.449 335 N N 0.166 118.841 118.700 -0.041 0.000 2.289 335 N HA -0.112 4.631 4.740 0.006 0.000 0.184 335 N C 1.439 177.018 175.510 0.113 0.000 1.016 335 N CA 1.562 54.622 53.050 0.017 0.000 0.872 335 N CB -0.225 38.256 38.487 -0.011 0.000 0.973 335 N HN 0.304 nan 8.380 nan 0.000 0.433 336 S N -0.859 114.922 115.700 0.136 0.000 2.515 336 S HA 0.079 4.553 4.470 0.006 0.000 0.231 336 S C 1.673 176.329 174.600 0.094 0.000 0.987 336 S CA 0.651 58.935 58.200 0.141 0.000 0.936 336 S CB -0.140 63.143 63.200 0.139 0.000 0.766 336 S HN 0.590 nan 8.310 nan 0.000 0.528 337 A N 0.722 123.584 122.820 0.070 0.000 2.081 337 A HA 0.247 4.570 4.320 0.006 0.000 0.214 337 A C 1.940 179.533 177.584 0.015 0.000 1.158 337 A CA 0.462 52.525 52.037 0.043 0.000 0.724 337 A CB -0.292 18.733 19.000 0.043 0.000 0.826 337 A HN 0.444 nan 8.150 nan 0.000 0.463 338 M N -0.464 119.143 119.600 0.011 0.000 2.248 338 M HA -0.044 4.439 4.480 0.006 0.000 0.265 338 M C 1.710 177.950 176.300 -0.100 0.000 1.079 338 M CA 0.916 56.201 55.300 -0.026 0.000 1.150 338 M CB -0.275 32.319 32.600 -0.010 0.000 1.366 338 M HN 0.296 nan 8.290 nan 0.000 0.433 339 N N 0.359 118.981 118.700 -0.130 0.000 2.094 339 N HA -0.125 4.619 4.740 0.006 0.000 0.191 339 N C -1.026 174.140 175.510 -0.574 0.000 1.023 339 N CA 1.478 54.285 53.050 -0.405 0.000 0.857 339 N CB -1.772 36.549 38.487 -0.276 0.000 1.013 339 N HN 0.224 nan 8.380 nan 0.000 0.426 340 P HA -0.016 nan 4.420 nan 0.000 0.217 340 P C 1.435 178.756 177.300 0.035 0.000 1.150 340 P CA 0.771 63.907 63.100 0.059 0.000 0.832 340 P CB 0.106 31.829 31.700 0.038 0.000 0.787 341 I N -0.848 119.698 120.570 -0.039 0.000 2.099 341 I HA -0.251 3.922 4.170 0.006 0.000 0.239 341 I C 2.270 178.376 176.117 -0.018 0.000 1.066 341 I CA 1.574 62.872 61.300 -0.003 0.000 1.324 341 I CB -0.770 37.220 38.000 -0.017 0.000 1.037 341 I HN -0.158 nan 8.210 nan 0.000 0.401 342 I N -0.281 120.210 120.570 -0.132 0.000 2.248 342 I HA -0.332 3.841 4.170 0.006 0.000 0.248 342 I C 2.131 178.176 176.117 -0.119 0.000 1.107 342 I CA 1.531 62.738 61.300 -0.155 0.000 1.373 342 I CB -0.661 37.198 38.000 -0.234 0.000 1.055 342 I HN 0.225 nan 8.210 nan 0.000 0.418 343 Y N 0.023 120.286 120.300 -0.062 0.000 2.716 343 Y HA -0.149 4.405 4.550 0.006 0.000 0.302 343 Y C 2.469 178.334 175.900 -0.058 0.000 1.160 343 Y CA -0.030 57.941 58.100 -0.215 0.000 1.362 343 Y CB -1.373 36.670 38.460 -0.694 0.000 0.988 343 Y HN 0.277 nan 8.280 nan 0.000 0.546 344 C N -0.671 118.740 119.300 0.185 0.000 2.472 344 C HA -0.065 4.398 4.460 0.006 0.000 0.278 344 C C 2.481 177.553 174.990 0.136 0.000 1.447 344 C CA 0.233 59.369 59.018 0.196 0.000 1.773 344 C CB -1.050 26.809 27.740 0.198 0.000 1.793 344 C HN 0.512 nan 8.230 nan 0.000 0.544 345 R N 0.700 121.269 120.500 0.116 0.000 2.152 345 R HA -0.074 4.270 4.340 0.006 0.000 0.232 345 R C 1.197 177.565 176.300 0.113 0.000 1.117 345 R CA 0.812 56.972 56.100 0.100 0.000 0.981 345 R CB -0.182 30.172 30.300 0.090 0.000 0.870 345 R HN 0.399 nan 8.270 nan 0.000 0.451 346 S N 0.723 116.516 115.700 0.154 0.000 2.452 346 S HA 0.189 4.663 4.470 0.006 0.000 0.284 346 S C -1.837 172.831 174.600 0.113 0.000 1.171 346 S CA -1.997 56.302 58.200 0.166 0.000 1.064 346 S CB 1.268 64.654 63.200 0.310 0.000 0.967 346 S HN -0.155 nan 8.310 nan 0.000 0.484 347 P HA -0.174 nan 4.420 nan 0.000 0.217 347 P C 0.895 178.185 177.300 -0.017 0.000 1.158 347 P CA 1.473 64.587 63.100 0.025 0.000 0.887 347 P CB 0.061 31.769 31.700 0.013 0.000 0.792 348 D N -1.738 118.626 120.400 -0.060 0.000 2.117 348 D HA -0.145 4.499 4.640 0.006 0.000 0.197 348 D C 1.929 178.067 176.300 -0.269 0.000 0.987 348 D CA 1.105 55.004 54.000 -0.168 0.000 0.829 348 D CB -0.596 40.057 40.800 -0.245 0.000 0.961 348 D HN 0.164 nan 8.370 nan 0.000 0.460 349 F N 1.360 121.147 119.950 -0.272 0.000 2.113 349 F HA -0.056 4.475 4.527 0.006 0.000 0.297 349 F C 2.715 178.074 175.800 -0.735 0.000 1.103 349 F CA 0.858 58.506 58.000 -0.586 0.000 1.248 349 F CB -0.287 38.374 39.000 -0.565 0.000 0.999 349 F HN -0.225 nan 8.300 nan 0.000 0.475 350 R N 0.385 120.799 120.500 -0.142 0.000 2.083 350 R HA -0.170 4.173 4.340 0.006 0.000 0.237 350 R C 2.133 178.454 176.300 0.035 0.000 1.137 350 R CA 1.630 57.735 56.100 0.008 0.000 0.951 350 R CB -0.174 30.172 30.300 0.077 0.000 0.851 350 R HN 0.168 nan 8.270 nan 0.000 0.434 351 K N -0.726 119.664 120.400 -0.017 0.000 2.211 351 K HA -0.052 4.271 4.320 0.006 0.000 0.203 351 K C 1.831 178.431 176.600 -0.001 0.000 1.050 351 K CA 1.111 57.398 56.287 -0.002 0.000 0.945 351 K CB 0.087 32.573 32.500 -0.024 0.000 0.732 351 K HN 0.192 nan 8.250 nan 0.000 0.451 352 A N 0.390 123.172 122.820 -0.062 0.000 1.970 352 A HA -0.049 4.275 4.320 0.006 0.000 0.216 352 A C 1.653 179.342 177.584 0.175 0.000 1.170 352 A CA 0.791 52.819 52.037 -0.015 0.000 0.645 352 A CB -0.327 18.596 19.000 -0.129 0.000 0.816 352 A HN 0.117 nan 8.150 nan 0.000 0.447 353 F N 0.479 120.487 119.950 0.096 0.000 2.186 353 F HA -0.009 4.522 4.527 0.006 0.000 0.299 353 F C 2.132 177.972 175.800 0.065 0.000 1.090 353 F CA 1.167 59.226 58.000 0.098 0.000 1.307 353 F CB -0.713 38.360 39.000 0.122 0.000 1.019 353 F HN 0.159 nan 8.300 nan 0.000 0.489 354 K N -0.186 120.362 120.400 0.246 0.000 2.025 354 K HA -0.107 4.217 4.320 0.006 0.000 0.207 354 K C 2.243 178.906 176.600 0.105 0.000 1.049 354 K CA 0.804 57.177 56.287 0.142 0.000 0.933 354 K CB -0.153 32.410 32.500 0.104 0.000 0.714 354 K HN -0.033 nan 8.250 nan 0.000 0.438 355 R N 0.693 121.248 120.500 0.092 0.000 2.154 355 R HA -0.230 4.114 4.340 0.006 0.000 0.236 355 R C 2.283 178.627 176.300 0.073 0.000 1.121 355 R CA 2.092 58.232 56.100 0.067 0.000 0.915 355 R CB -0.773 29.559 30.300 0.053 0.000 0.856 355 R HN 0.155 nan 8.270 nan 0.000 0.431 356 L N 0.454 121.739 121.223 0.102 0.000 1.994 356 L HA -0.199 4.144 4.340 0.006 0.000 0.208 356 L C 2.447 179.358 176.870 0.068 0.000 1.071 356 L CA 1.195 56.089 54.840 0.090 0.000 0.745 356 L CB -0.387 41.748 42.059 0.127 0.000 0.892 356 L HN 0.246 nan 8.230 nan 0.000 0.431 357 L N -0.229 121.038 121.223 0.074 0.000 2.450 357 L HA -0.048 4.295 4.340 0.006 0.000 0.224 357 L C 1.343 178.237 176.870 0.039 0.000 1.149 357 L CA 0.209 55.076 54.840 0.046 0.000 0.816 357 L CB -0.852 41.232 42.059 0.042 0.000 0.932 357 L HN 0.402 nan 8.230 nan 0.000 0.449 358 A N 0.000 122.847 122.820 0.045 0.000 2.254 358 A HA 0.000 4.323 4.320 0.006 0.000 0.244 358 A CA 0.000 52.058 52.037 0.035 0.000 0.836 358 A CB 0.000 19.016 19.000 0.027 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486