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 2rd5_1_A DATA FIRST_RESID 17 DATA SEQUENCE DYRVEILSES LPFIQKFRGK TIVVKYGGAA MTSPELKSSV VSDLVLLACV DATA SEQUENCE GLRPILVHGG GPDINRYLKQ LNIPAEFRDG LRVTDATTME IVSMVLVGKV DATA SEQUENCE NKNLVSLINA AGATAVGLSG HDGRLLTARP VPNSAQLGFV GEVARVDPSV DATA SEQUENCE LRPLVDYGYI PVIASVAADD SGQAYNINAD TVAGELAAAL GAEKLILLTD DATA SEQUENCE VAGILENKED PSSLIKEIDI KGVKKMIEDG KVAGGMIPKV KCCIRSLAQG DATA SEQUENCE VKTASIIDGR RQHSLLHEIM SDEGAGTMIT G 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 17 D HA 0.000 nan 4.640 nan 0.000 0.175 17 D C 0.000 176.364 176.300 0.107 0.000 2.045 17 D CA 0.000 54.047 54.000 0.078 0.000 0.868 17 D CB 0.000 40.830 40.800 0.050 0.000 0.688 18 Y N 1.570 121.865 120.300 -0.008 0.000 2.403 18 Y HA 0.079 4.629 4.550 0.000 0.000 0.291 18 Y C 2.303 178.195 175.900 -0.015 0.000 1.143 18 Y CA 1.284 59.378 58.100 -0.010 0.000 1.257 18 Y CB 0.018 38.472 38.460 -0.011 0.000 0.984 18 Y HN 0.090 nan 8.280 nan 0.000 0.550 19 R N -0.234 120.310 120.500 0.074 0.000 2.120 19 R HA -0.131 4.209 4.340 0.000 0.000 0.234 19 R C 2.059 178.334 176.300 -0.040 0.000 1.123 19 R CA 1.744 57.852 56.100 0.014 0.000 0.975 19 R CB -0.317 29.997 30.300 0.022 0.000 0.866 19 R HN 0.370 nan 8.270 nan 0.000 0.446 20 V N -2.303 117.582 119.914 -0.049 0.000 2.878 20 V HA 0.025 4.145 4.120 0.000 0.000 0.250 20 V C 1.818 177.855 176.094 -0.095 0.000 1.075 20 V CA 1.522 63.787 62.300 -0.058 0.000 1.096 20 V CB -0.034 31.768 31.823 -0.035 0.000 0.724 20 V HN 0.300 nan 8.190 nan 0.000 0.467 21 E N 0.209 120.315 120.200 -0.157 0.000 2.150 21 E HA -0.138 4.212 4.350 0.000 0.000 0.193 21 E C 2.096 178.569 176.600 -0.211 0.000 0.985 21 E CA 1.513 57.791 56.400 -0.203 0.000 0.814 21 E CB -0.027 29.489 29.700 -0.307 0.000 0.752 21 E HN 0.559 nan 8.360 nan 0.000 0.466 22 I N 0.957 121.386 120.570 -0.235 0.000 2.202 22 I HA -0.202 3.968 4.170 0.000 0.000 0.242 22 I C 2.404 178.461 176.117 -0.101 0.000 1.091 22 I CA 0.693 61.893 61.300 -0.167 0.000 1.368 22 I CB -1.109 36.809 38.000 -0.137 0.000 1.058 22 I HN 0.313 nan 8.210 nan 0.000 0.410 23 L N 0.728 121.901 121.223 -0.083 0.000 2.043 23 L HA -0.231 4.109 4.340 0.000 0.000 0.212 23 L C 2.770 179.619 176.870 -0.036 0.000 1.075 23 L CA 2.198 57.006 54.840 -0.053 0.000 0.752 23 L CB -0.912 41.121 42.059 -0.043 0.000 0.891 23 L HN 0.205 nan 8.230 nan 0.000 0.432 24 S N -1.002 114.671 115.700 -0.045 0.000 2.382 24 S HA -0.214 4.256 4.470 0.000 0.000 0.228 24 S C 1.869 176.463 174.600 -0.010 0.000 1.027 24 S CA 1.558 59.740 58.200 -0.030 0.000 0.991 24 S CB -0.371 62.803 63.200 -0.044 0.000 0.823 24 S HN 0.673 nan 8.310 nan 0.000 0.469 25 E N 0.582 120.772 120.200 -0.017 0.000 2.274 25 E HA -0.033 4.317 4.350 0.000 0.000 0.194 25 E C 1.893 178.559 176.600 0.109 0.000 0.996 25 E CA 0.970 57.386 56.400 0.025 0.000 0.840 25 E CB -0.040 29.657 29.700 -0.006 0.000 0.772 25 E HN 0.729 nan 8.360 nan 0.000 0.491 26 S N 0.388 116.134 115.700 0.077 0.000 2.593 26 S HA -0.009 4.461 4.470 0.000 0.000 0.217 26 S C 1.761 176.480 174.600 0.199 0.000 0.966 26 S CA -0.171 58.122 58.200 0.155 0.000 0.914 26 S CB 0.022 63.227 63.200 0.009 0.000 0.776 26 S HN 0.108 nan 8.310 nan 0.000 0.523 27 L N 3.325 124.614 121.223 0.110 0.000 1.990 27 L HA 0.024 4.364 4.340 0.000 0.000 0.213 27 L C -0.915 175.971 176.870 0.028 0.000 1.072 27 L CA 2.191 57.063 54.840 0.053 0.000 0.755 27 L CB -1.425 40.641 42.059 0.013 0.000 0.889 27 L HN 0.188 nan 8.230 nan 0.000 0.432 28 P HA -0.163 nan 4.420 nan 0.000 0.220 28 P C 1.677 178.825 177.300 -0.252 0.000 1.148 28 P CA 1.561 64.553 63.100 -0.181 0.000 0.803 28 P CB -0.230 31.291 31.700 -0.299 0.000 0.782 29 F N -0.471 119.444 119.950 -0.059 0.000 2.206 29 F HA -0.013 4.514 4.527 0.000 0.000 0.298 29 F C 2.522 178.306 175.800 -0.026 0.000 1.090 29 F CA 0.873 58.848 58.000 -0.042 0.000 1.323 29 F CB -1.034 37.965 39.000 -0.002 0.000 1.028 29 F HN -0.230 nan 8.300 nan 0.000 0.492 30 I N -0.341 120.323 120.570 0.156 0.000 2.252 30 I HA -0.271 3.900 4.170 0.000 0.000 0.245 30 I C 2.250 178.384 176.117 0.028 0.000 1.102 30 I CA 1.307 62.661 61.300 0.091 0.000 1.385 30 I CB -0.453 37.586 38.000 0.065 0.000 1.064 30 I HN 0.181 nan 8.210 nan 0.000 0.414 31 Q N 0.385 120.168 119.800 -0.030 0.000 2.167 31 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 31 Q C 2.167 178.086 176.000 -0.136 0.000 0.970 31 Q CA 1.138 56.899 55.803 -0.069 0.000 0.855 31 Q CB -0.037 28.648 28.738 -0.087 0.000 0.911 31 Q HN 0.360 nan 8.270 nan 0.000 0.438 32 K N 0.047 120.290 120.400 -0.262 0.000 2.063 32 K HA -0.132 4.188 4.320 0.000 0.000 0.208 32 K C 0.383 176.639 176.600 -0.573 0.000 1.048 32 K CA 1.130 57.089 56.287 -0.547 0.000 0.928 32 K CB 0.162 32.116 32.500 -0.910 0.000 0.713 32 K HN 0.101 nan 8.250 nan 0.000 0.442 33 F N 0.674 120.633 119.950 0.014 0.000 2.735 33 F HA 0.300 4.827 4.527 0.000 0.000 0.304 33 F C 0.118 175.928 175.800 0.016 0.000 1.119 33 F CA -0.604 57.407 58.000 0.018 0.000 1.280 33 F CB 0.235 39.252 39.000 0.030 0.000 0.994 33 F HN -0.260 nan 8.300 nan 0.000 0.520 34 R N 0.581 121.145 120.500 0.107 0.000 2.538 34 R HA 0.238 4.578 4.340 0.000 0.000 0.282 34 R C 1.385 177.726 176.300 0.069 0.000 1.009 34 R CA 1.239 57.382 56.100 0.072 0.000 1.063 34 R CB 0.031 30.347 30.300 0.027 0.000 0.945 34 R HN 0.610 nan 8.270 nan 0.000 0.414 35 G N 2.558 111.395 108.800 0.062 0.000 2.184 35 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 35 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 35 G C -0.001 174.936 174.900 0.061 0.000 0.975 35 G CA 0.110 45.240 45.100 0.050 0.000 0.642 35 G HN 0.439 nan 8.290 nan 0.000 0.536 36 K N 1.227 121.681 120.400 0.090 0.000 2.144 36 K HA 0.501 4.821 4.320 0.000 0.000 0.270 36 K C 0.317 176.949 176.600 0.054 0.000 1.005 36 K CA -0.102 56.237 56.287 0.087 0.000 0.932 36 K CB 0.994 33.583 32.500 0.148 0.000 1.021 36 K HN 0.146 nan 8.250 nan 0.000 0.462 37 T N 2.789 117.363 114.554 0.034 0.000 2.856 37 T HA 0.465 4.815 4.350 0.000 0.000 0.292 37 T C 0.405 175.103 174.700 -0.004 0.000 0.980 37 T CA -0.312 61.799 62.100 0.019 0.000 1.091 37 T CB 0.496 69.375 68.868 0.019 0.000 0.936 37 T HN 0.318 nan 8.240 nan 0.000 0.503 38 I N 2.819 123.385 120.570 -0.007 0.000 2.499 38 I HA 0.351 4.521 4.170 0.000 0.000 0.288 38 I C -0.873 175.239 176.117 -0.008 0.000 1.048 38 I CA -0.969 60.314 61.300 -0.028 0.000 1.062 38 I CB 2.141 40.114 38.000 -0.045 0.000 1.238 38 I HN 0.288 nan 8.210 nan 0.000 0.426 39 V N 7.383 127.291 119.914 -0.010 0.000 2.347 39 V HA 0.377 4.497 4.120 0.000 0.000 0.280 39 V C -0.162 175.939 176.094 0.012 0.000 1.021 39 V CA -0.605 61.698 62.300 0.006 0.000 0.847 39 V CB 1.757 33.582 31.823 0.005 0.000 0.990 39 V HN 0.366 nan 8.190 nan 0.000 0.444 40 V N 5.279 125.210 119.914 0.028 0.000 2.384 40 V HA 0.461 4.581 4.120 0.000 0.000 0.287 40 V C 0.143 176.284 176.094 0.078 0.000 1.020 40 V CA -0.895 61.432 62.300 0.046 0.000 0.850 40 V CB 1.826 33.674 31.823 0.043 0.000 0.987 40 V HN 0.722 nan 8.190 nan 0.000 0.436 41 K N 4.457 124.907 120.400 0.084 0.000 2.253 41 K HA 0.285 4.605 4.320 0.000 0.000 0.277 41 K C -1.623 175.081 176.600 0.172 0.000 1.053 41 K CA -0.504 55.848 56.287 0.107 0.000 0.892 41 K CB 1.027 33.563 32.500 0.061 0.000 1.102 41 K HN 0.650 nan 8.250 nan 0.000 0.469 42 Y N 2.958 123.293 120.300 0.058 0.000 2.335 42 Y HA 0.549 5.099 4.550 0.000 0.000 0.339 42 Y C -0.164 175.779 175.900 0.071 0.000 0.987 42 Y CA -0.183 57.953 58.100 0.061 0.000 1.140 42 Y CB 1.164 39.667 38.460 0.072 0.000 1.173 42 Y HN 0.755 nan 8.280 nan 0.000 0.486 43 G N 1.964 110.574 108.800 -0.316 0.000 2.488 43 G HA2 0.540 4.500 3.960 0.000 0.000 0.301 43 G HA3 0.540 4.500 3.960 0.000 0.000 0.301 43 G C -0.276 174.470 174.900 -0.257 0.000 1.339 43 G CA -0.072 44.826 45.100 -0.337 0.000 0.803 43 G HN 1.478 nan 8.290 nan 0.000 0.482 44 G N -0.583 108.109 108.800 -0.181 0.000 2.512 44 G HA2 0.221 4.181 3.960 0.000 0.000 0.254 44 G HA3 0.221 4.181 3.960 0.000 0.000 0.254 44 G C 1.499 176.332 174.900 -0.111 0.000 1.199 44 G CA 1.748 46.779 45.100 -0.115 0.000 0.941 44 G HN 2.181 nan 8.290 nan 0.000 0.569 45 A N -0.328 122.452 122.820 -0.067 0.000 2.067 45 A HA 0.436 4.756 4.320 0.000 0.000 0.219 45 A C 2.837 180.407 177.584 -0.024 0.000 1.158 45 A CA 2.799 54.811 52.037 -0.042 0.000 0.661 45 A CB -0.788 18.197 19.000 -0.025 0.000 0.801 45 A HN 2.286 nan 8.150 nan 0.000 0.452 46 A N -0.879 121.928 122.820 -0.021 0.000 2.067 46 A HA 0.002 4.322 4.320 0.000 0.000 0.219 46 A C 2.140 179.774 177.584 0.083 0.000 1.158 46 A CA 1.463 53.550 52.037 0.083 0.000 0.661 46 A CB -0.397 18.724 19.000 0.203 0.000 0.801 46 A HN 0.517 nan 8.150 nan 0.000 0.452 47 M N -2.014 117.479 119.600 -0.179 0.000 2.248 47 M HA -0.061 4.419 4.480 0.000 0.000 0.265 47 M C 2.302 178.584 176.300 -0.030 0.000 1.079 47 M CA 1.665 56.853 55.300 -0.187 0.000 1.150 47 M CB -0.255 32.136 32.600 -0.349 0.000 1.366 47 M HN 0.434 nan 8.290 nan 0.000 0.433 48 T N -0.090 114.440 114.554 -0.040 0.000 3.035 48 T HA -0.015 4.335 4.350 0.000 0.000 0.268 48 T C 0.690 175.391 174.700 0.003 0.000 1.109 48 T CA 0.472 62.562 62.100 -0.017 0.000 1.119 48 T CB -0.042 68.810 68.868 -0.027 0.000 0.900 48 T HN 0.202 nan 8.240 nan 0.000 0.503 49 S N 0.790 116.499 115.700 0.016 0.000 2.438 49 S HA 0.438 4.908 4.470 0.000 0.000 0.316 49 S C -1.961 172.658 174.600 0.032 0.000 1.084 49 S CA -1.680 56.531 58.200 0.019 0.000 1.107 49 S CB 1.552 64.760 63.200 0.014 0.000 0.981 49 S HN 0.043 nan 8.310 nan 0.000 0.466 50 P HA -0.064 nan 4.420 nan 0.000 0.218 50 P C 0.827 178.134 177.300 0.013 0.000 1.148 50 P CA 1.015 64.129 63.100 0.023 0.000 0.822 50 P CB 0.231 31.940 31.700 0.015 0.000 0.784 51 E N -0.670 119.534 120.200 0.005 0.000 2.047 51 E HA -0.090 4.260 4.350 0.000 0.000 0.191 51 E C 1.976 178.558 176.600 -0.030 0.000 0.987 51 E CA 0.919 57.313 56.400 -0.010 0.000 0.799 51 E CB -0.977 28.719 29.700 -0.006 0.000 0.752 51 E HN 0.184 nan 8.360 nan 0.000 0.449 52 L N 0.689 121.906 121.223 -0.010 0.000 2.093 52 L HA -0.157 4.183 4.340 0.000 0.000 0.208 52 L C 2.468 179.343 176.870 0.008 0.000 1.085 52 L CA 1.108 55.942 54.840 -0.010 0.000 0.755 52 L CB -0.339 41.739 42.059 0.032 0.000 0.904 52 L HN 0.080 nan 8.230 nan 0.000 0.435 53 K N 0.279 120.710 120.400 0.052 0.000 2.032 53 K HA -0.217 4.103 4.320 0.000 0.000 0.209 53 K C 2.351 178.922 176.600 -0.049 0.000 1.048 53 K CA 1.940 58.263 56.287 0.060 0.000 0.927 53 K CB -0.059 32.504 32.500 0.104 0.000 0.712 53 K HN 0.365 nan 8.250 nan 0.000 0.441 54 S N -0.495 115.181 115.700 -0.041 0.000 2.428 54 S HA -0.036 4.434 4.470 0.000 0.000 0.230 54 S C 2.002 176.554 174.600 -0.080 0.000 1.014 54 S CA 1.272 59.441 58.200 -0.051 0.000 0.957 54 S CB 0.034 63.219 63.200 -0.025 0.000 0.784 54 S HN 0.196 nan 8.310 nan 0.000 0.499 55 S N 1.240 116.855 115.700 -0.141 0.000 2.368 55 S HA -0.001 4.470 4.470 0.000 0.000 0.224 55 S C 1.907 176.412 174.600 -0.158 0.000 1.029 55 S CA 1.193 59.230 58.200 -0.271 0.000 0.988 55 S CB -0.515 62.361 63.200 -0.540 0.000 0.838 55 S HN 0.448 nan 8.310 nan 0.000 0.462 56 V N 1.478 121.307 119.914 -0.142 0.000 2.261 56 V HA -0.153 3.967 4.120 0.000 0.000 0.246 56 V C 2.326 178.331 176.094 -0.148 0.000 1.047 56 V CA 1.521 63.729 62.300 -0.154 0.000 1.015 56 V CB -0.805 30.837 31.823 -0.302 0.000 0.642 56 V HN 0.322 nan 8.190 nan 0.000 0.446 57 V N -0.353 119.463 119.914 -0.163 0.000 2.252 57 V HA -0.318 3.802 4.120 0.000 0.000 0.249 57 V C 2.627 178.694 176.094 -0.044 0.000 1.056 57 V CA 2.536 64.772 62.300 -0.108 0.000 1.022 57 V CB -0.908 30.862 31.823 -0.089 0.000 0.641 57 V HN 0.539 nan 8.190 nan 0.000 0.445 58 S N -0.380 115.309 115.700 -0.019 0.000 2.365 58 S HA -0.266 4.204 4.470 0.000 0.000 0.225 58 S C 1.750 176.376 174.600 0.043 0.000 1.039 58 S CA 1.957 60.175 58.200 0.030 0.000 1.033 58 S CB -0.507 62.743 63.200 0.084 0.000 0.887 58 S HN 0.665 nan 8.310 nan 0.000 0.447 59 D N 1.086 121.518 120.400 0.053 0.000 2.117 59 D HA -0.032 4.608 4.640 0.000 0.000 0.197 59 D C 1.970 178.285 176.300 0.026 0.000 0.987 59 D CA 0.655 54.692 54.000 0.061 0.000 0.829 59 D CB -0.454 40.393 40.800 0.077 0.000 0.961 59 D HN 0.297 nan 8.370 nan 0.000 0.460 60 L N 0.347 121.569 121.223 -0.001 0.000 1.989 60 L HA -0.181 4.159 4.340 0.000 0.000 0.211 60 L C 2.511 179.387 176.870 0.010 0.000 1.071 60 L CA 0.882 55.720 54.840 -0.003 0.000 0.749 60 L CB -0.397 41.646 42.059 -0.027 0.000 0.890 60 L HN -0.020 nan 8.230 nan 0.000 0.431 61 V N -0.158 119.761 119.914 0.009 0.000 2.295 61 V HA -0.312 3.808 4.120 0.000 0.000 0.246 61 V C 2.374 178.479 176.094 0.019 0.000 1.049 61 V CA 1.757 64.067 62.300 0.016 0.000 1.024 61 V CB -0.416 31.416 31.823 0.014 0.000 0.648 61 V HN 0.336 nan 8.190 nan 0.000 0.447 62 L N -0.475 120.760 121.223 0.021 0.000 2.012 62 L HA -0.189 4.151 4.340 0.000 0.000 0.210 62 L C 2.276 179.160 176.870 0.024 0.000 1.073 62 L CA 1.921 56.773 54.840 0.020 0.000 0.748 62 L CB -0.364 41.706 42.059 0.018 0.000 0.891 62 L HN 0.208 nan 8.230 nan 0.000 0.431 63 L N -0.828 120.413 121.223 0.029 0.000 2.042 63 L HA -0.235 4.105 4.340 0.000 0.000 0.210 63 L C 2.733 179.625 176.870 0.037 0.000 1.076 63 L CA 1.267 56.130 54.840 0.038 0.000 0.749 63 L CB -1.042 41.039 42.059 0.038 0.000 0.893 63 L HN 0.413 nan 8.230 nan 0.000 0.432 64 A N -0.773 122.065 122.820 0.029 0.000 1.877 64 A HA -0.237 4.083 4.320 0.000 0.000 0.216 64 A C 2.363 179.959 177.584 0.021 0.000 1.186 64 A CA 1.949 54.003 52.037 0.027 0.000 0.620 64 A CB -1.172 17.844 19.000 0.027 0.000 0.822 64 A HN 0.552 nan 8.150 nan 0.000 0.443 65 C N -1.584 117.727 119.300 0.018 0.000 2.432 65 C HA 0.024 4.484 4.460 0.000 0.000 0.280 65 C C 2.444 177.442 174.990 0.014 0.000 1.353 65 C CA 0.884 59.909 59.018 0.012 0.000 1.766 65 C CB -0.981 26.765 27.740 0.010 0.000 1.924 65 C HN 0.415 nan 8.230 nan 0.000 0.509 66 V N 0.218 120.145 119.914 0.022 0.000 3.623 66 V HA 0.251 4.371 4.120 0.000 0.000 0.271 66 V C 1.752 177.867 176.094 0.033 0.000 1.248 66 V CA 1.614 63.931 62.300 0.027 0.000 1.156 66 V CB -0.183 31.661 31.823 0.035 0.000 0.870 66 V HN 0.709 nan 8.190 nan 0.000 0.453 67 G N -0.389 108.430 108.800 0.032 0.000 2.211 67 G HA2 -0.169 3.791 3.960 0.000 0.000 0.201 67 G HA3 -0.169 3.791 3.960 0.000 0.000 0.201 67 G C -0.092 174.837 174.900 0.048 0.000 0.997 67 G CA -0.108 45.011 45.100 0.033 0.000 0.652 67 G HN 0.334 nan 8.290 nan 0.000 0.500 68 L N 0.468 121.726 121.223 0.060 0.000 2.466 68 L HA 0.624 4.964 4.340 0.000 0.000 0.257 68 L C 1.275 178.173 176.870 0.048 0.000 1.189 68 L CA -0.037 54.844 54.840 0.068 0.000 0.813 68 L CB 0.514 42.620 42.059 0.078 0.000 1.118 68 L HN 0.138 nan 8.230 nan 0.000 0.471 69 R N 1.933 122.459 120.500 0.044 0.000 2.664 69 R HA 0.307 4.647 4.340 0.000 0.000 0.281 69 R C -2.400 173.920 176.300 0.033 0.000 1.383 69 R CA -1.541 54.581 56.100 0.037 0.000 1.563 69 R CB 0.544 30.866 30.300 0.037 0.000 1.131 69 R HN 0.369 nan 8.270 nan 0.000 0.599 70 P HA 0.272 nan 4.420 nan 0.000 0.282 70 P C -0.389 176.931 177.300 0.033 0.000 1.249 70 P CA -0.232 62.883 63.100 0.026 0.000 0.806 70 P CB 1.468 33.182 31.700 0.024 0.000 0.984 71 I N 2.311 122.899 120.570 0.030 0.000 2.498 71 I HA 0.293 4.463 4.170 0.000 0.000 0.290 71 I C -0.229 175.912 176.117 0.041 0.000 1.032 71 I CA -0.990 60.332 61.300 0.037 0.000 1.073 71 I CB 2.183 40.202 38.000 0.033 0.000 1.251 71 I HN 0.138 nan 8.210 nan 0.000 0.426 72 L N 7.721 128.976 121.223 0.054 0.000 2.282 72 L HA 0.629 4.969 4.340 0.000 0.000 0.288 72 L C -1.034 175.897 176.870 0.101 0.000 1.033 72 L CA -0.499 54.387 54.840 0.076 0.000 0.807 72 L CB 1.683 43.782 42.059 0.068 0.000 1.209 72 L HN 0.297 nan 8.230 nan 0.000 0.423 73 V N 5.331 125.307 119.914 0.104 0.000 2.540 73 V HA 0.494 4.614 4.120 0.000 0.000 0.302 73 V C -0.180 175.988 176.094 0.123 0.000 1.035 73 V CA -0.700 61.633 62.300 0.055 0.000 0.873 73 V CB 1.701 33.531 31.823 0.011 0.000 0.992 73 V HN 0.836 nan 8.190 nan 0.000 0.428 74 H N 2.309 121.441 119.070 0.103 0.000 2.731 74 H HA 0.812 5.368 4.556 0.000 0.000 0.368 74 H C -0.008 175.354 175.328 0.056 0.000 1.168 74 H CA -0.327 55.787 56.048 0.110 0.000 1.181 74 H CB 2.449 32.310 29.762 0.164 0.000 1.743 74 H HN 0.655 nan 8.280 nan 0.000 0.547 75 G N -0.882 108.014 108.800 0.161 0.000 3.134 75 G HA2 0.474 4.434 3.960 0.000 0.000 0.158 75 G HA3 0.474 4.434 3.960 0.000 0.000 0.158 75 G C 0.121 175.145 174.900 0.207 0.000 1.334 75 G CA -0.762 44.414 45.100 0.126 0.000 1.001 75 G HN 1.160 nan 8.290 nan 0.000 0.600 76 G N -1.703 107.162 108.800 0.108 0.000 3.198 76 G HA2 0.380 4.340 3.960 0.000 0.000 0.228 76 G HA3 0.380 4.340 3.960 0.000 0.000 0.228 76 G C 0.915 175.865 174.900 0.083 0.000 1.499 76 G CA 0.536 45.685 45.100 0.081 0.000 1.104 76 G HN 1.224 nan 8.290 nan 0.000 0.563 77 G N 1.481 110.329 108.800 0.081 0.000 2.529 77 G HA2 -0.143 3.817 3.960 0.000 0.000 0.219 77 G HA3 -0.143 3.817 3.960 0.000 0.000 0.219 77 G C 0.141 175.106 174.900 0.107 0.000 1.177 77 G CA 1.959 47.131 45.100 0.120 0.000 0.773 77 G HN 0.479 nan 8.290 nan 0.000 0.573 78 P HA -0.029 nan 4.420 nan 0.000 0.216 78 P C 1.327 178.663 177.300 0.061 0.000 1.150 78 P CA 1.315 64.440 63.100 0.042 0.000 0.837 78 P CB 0.026 31.730 31.700 0.007 0.000 0.786 79 D N -0.784 119.663 120.400 0.078 0.000 2.117 79 D HA -0.095 4.545 4.640 0.000 0.000 0.198 79 D C 2.019 178.436 176.300 0.195 0.000 0.982 79 D CA 1.002 55.077 54.000 0.124 0.000 0.828 79 D CB -0.390 40.486 40.800 0.127 0.000 0.967 79 D HN 0.195 nan 8.370 nan 0.000 0.464 80 I N 1.375 122.043 120.570 0.163 0.000 2.179 80 I HA -0.264 3.906 4.170 0.000 0.000 0.242 80 I C 1.970 178.182 176.117 0.159 0.000 1.088 80 I CA 0.787 62.187 61.300 0.166 0.000 1.357 80 I CB -0.308 37.769 38.000 0.129 0.000 1.051 80 I HN -0.083 nan 8.210 nan 0.000 0.409 81 N N 0.822 119.605 118.700 0.139 0.000 2.149 81 N HA -0.210 4.530 4.740 0.000 0.000 0.188 81 N C 1.872 177.425 175.510 0.072 0.000 1.019 81 N CA 1.199 54.319 53.050 0.118 0.000 0.857 81 N CB -0.455 38.106 38.487 0.124 0.000 0.997 81 N HN 0.329 nan 8.380 nan 0.000 0.426 82 R N -0.522 120.003 120.500 0.041 0.000 2.066 82 R HA -0.076 4.264 4.340 0.000 0.000 0.232 82 R C 1.723 177.959 176.300 -0.107 0.000 1.131 82 R CA 1.203 57.266 56.100 -0.062 0.000 0.955 82 R CB -0.195 30.024 30.300 -0.134 0.000 0.851 82 R HN 0.231 nan 8.270 nan 0.000 0.432 83 Y N 0.509 120.822 120.300 0.021 0.000 2.263 83 Y HA -0.113 4.437 4.550 0.000 0.000 0.292 83 Y C 2.053 177.961 175.900 0.014 0.000 1.130 83 Y CA 1.087 59.196 58.100 0.015 0.000 1.179 83 Y CB -0.101 38.367 38.460 0.014 0.000 0.998 83 Y HN 0.043 nan 8.280 nan 0.000 0.532 84 L N 0.261 121.577 121.223 0.156 0.000 2.083 84 L HA -0.261 4.079 4.340 0.000 0.000 0.209 84 L C 2.362 179.266 176.870 0.057 0.000 1.083 84 L CA 2.058 56.952 54.840 0.091 0.000 0.752 84 L CB -0.524 41.576 42.059 0.069 0.000 0.899 84 L HN 0.251 nan 8.230 nan 0.000 0.433 85 K N -0.324 120.100 120.400 0.040 0.000 2.228 85 K HA -0.131 4.189 4.320 0.000 0.000 0.202 85 K C 1.934 178.538 176.600 0.007 0.000 1.051 85 K CA 0.840 57.138 56.287 0.018 0.000 0.960 85 K CB -0.139 32.367 32.500 0.010 0.000 0.743 85 K HN 0.242 nan 8.250 nan 0.000 0.458 86 Q N 0.532 120.331 119.800 -0.003 0.000 2.170 86 Q HA -0.015 4.325 4.340 0.000 0.000 0.203 86 Q C 1.510 177.528 176.000 0.031 0.000 0.976 86 Q CA 1.262 57.063 55.803 -0.004 0.000 0.858 86 Q CB -0.014 28.704 28.738 -0.033 0.000 0.907 86 Q HN 0.381 nan 8.270 nan 0.000 0.433 87 L N -0.186 121.069 121.223 0.052 0.000 2.628 87 L HA 0.116 4.456 4.340 0.000 0.000 0.229 87 L C 0.131 177.019 176.870 0.031 0.000 1.137 87 L CA -0.177 54.693 54.840 0.049 0.000 0.909 87 L CB -0.099 41.999 42.059 0.065 0.000 1.137 87 L HN 0.289 nan 8.230 nan 0.000 0.470 88 N N 1.101 119.815 118.700 0.024 0.000 2.725 88 N HA -0.219 4.521 4.740 0.000 0.000 0.249 88 N C 0.033 175.553 175.510 0.016 0.000 1.103 88 N CA 0.500 53.560 53.050 0.017 0.000 0.707 88 N CB -0.696 37.799 38.487 0.013 0.000 1.043 88 N HN 0.531 nan 8.380 nan 0.000 0.553 89 I N -2.987 117.595 120.570 0.021 0.000 2.859 89 I HA 0.462 4.632 4.170 0.000 0.000 0.296 89 I C -2.366 173.761 176.117 0.016 0.000 1.300 89 I CA -1.930 59.379 61.300 0.015 0.000 1.020 89 I CB 0.780 38.788 38.000 0.014 0.000 1.823 89 I HN -0.181 nan 8.210 nan 0.000 0.599 90 P HA 0.080 nan 4.420 nan 0.000 0.268 90 P C 0.401 177.714 177.300 0.022 0.000 1.208 90 P CA 0.127 63.244 63.100 0.028 0.000 0.777 90 P CB 0.798 32.515 31.700 0.028 0.000 0.875 91 A N 1.776 124.624 122.820 0.046 0.000 2.531 91 A HA 0.059 4.379 4.320 0.000 0.000 0.236 91 A C 0.413 178.007 177.584 0.016 0.000 1.062 91 A CA 0.249 52.300 52.037 0.024 0.000 0.760 91 A CB -0.396 18.708 19.000 0.174 0.000 0.995 91 A HN 0.658 nan 8.150 nan 0.000 0.501 92 E N 1.363 121.496 120.200 -0.112 0.000 2.218 92 E HA 0.553 4.903 4.350 0.000 0.000 0.263 92 E C -1.906 174.565 176.600 -0.216 0.000 0.879 92 E CA -0.332 56.028 56.400 -0.065 0.000 0.762 92 E CB 0.835 30.499 29.700 -0.060 0.000 1.166 92 E HN 0.496 nan 8.360 nan 0.000 0.415 93 F N 2.736 122.688 119.950 0.004 0.000 2.482 93 F HA 0.504 5.031 4.527 0.000 0.000 0.331 93 F C 0.179 175.979 175.800 0.001 0.000 1.115 93 F CA -0.733 57.269 58.000 0.004 0.000 0.955 93 F CB 1.786 40.788 39.000 0.004 0.000 1.136 93 F HN 0.269 nan 8.300 nan 0.000 0.452 94 R N 2.457 123.054 120.500 0.161 0.000 2.409 94 R HA 0.261 4.601 4.340 0.000 0.000 0.313 94 R C -1.095 175.270 176.300 0.108 0.000 0.953 94 R CA -0.752 55.409 56.100 0.102 0.000 0.849 94 R CB 1.097 31.424 30.300 0.044 0.000 1.171 94 R HN 0.645 nan 8.270 nan 0.000 0.458 95 D N 2.569 123.022 120.400 0.089 0.000 2.686 95 D HA -0.201 4.439 4.640 0.000 0.000 0.235 95 D C 0.847 177.198 176.300 0.085 0.000 1.160 95 D CA 1.858 55.898 54.000 0.066 0.000 0.645 95 D CB -0.661 40.166 40.800 0.044 0.000 1.039 95 D HN 1.113 nan 8.370 nan 0.000 0.423 96 G N -1.213 107.661 108.800 0.123 0.000 2.179 96 G HA2 -0.318 3.643 3.960 0.000 0.000 0.260 96 G HA3 -0.318 3.643 3.960 0.000 0.000 0.260 96 G C 0.272 175.344 174.900 0.287 0.000 0.977 96 G CA 0.479 45.655 45.100 0.125 0.000 0.641 96 G HN 0.476 nan 8.290 nan 0.000 0.533 97 L N 0.209 121.612 121.223 0.301 0.000 2.346 97 L HA 0.577 4.917 4.340 0.000 0.000 0.276 97 L C 0.826 177.740 176.870 0.074 0.000 1.006 97 L CA -1.076 53.894 54.840 0.217 0.000 0.817 97 L CB 1.824 43.942 42.059 0.098 0.000 1.272 97 L HN 0.176 nan 8.230 nan 0.000 0.421 98 R N 2.078 122.475 120.500 -0.171 0.000 2.347 98 R HA 0.318 4.658 4.340 0.000 0.000 0.304 98 R C -0.857 175.259 176.300 -0.306 0.000 1.072 98 R CA -0.569 55.146 56.100 -0.642 0.000 0.980 98 R CB 0.998 30.892 30.300 -0.677 0.000 0.986 98 R HN 0.423 nan 8.270 nan 0.000 0.448 99 V N 4.875 124.613 119.914 -0.294 0.000 2.485 99 V HA 0.029 4.149 4.120 0.000 0.000 0.287 99 V C 0.124 176.127 176.094 -0.152 0.000 1.022 99 V CA 0.679 62.878 62.300 -0.169 0.000 1.067 99 V CB 1.113 32.856 31.823 -0.133 0.000 0.967 99 V HN 0.800 nan 8.190 nan 0.000 0.479 100 T N 4.537 119.029 114.554 -0.104 0.000 3.064 100 T HA 0.295 4.645 4.350 0.000 0.000 0.367 100 T C -0.199 174.493 174.700 -0.013 0.000 1.202 100 T CA -0.777 61.296 62.100 -0.046 0.000 1.133 100 T CB 0.412 69.279 68.868 -0.001 0.000 1.074 100 T HN 0.888 nan 8.240 nan 0.000 0.519 101 D N 2.066 122.463 120.400 -0.005 0.000 2.447 101 D HA 0.429 5.069 4.640 0.000 0.000 0.265 101 D C 1.606 178.043 176.300 0.227 0.000 1.250 101 D CA -0.666 53.367 54.000 0.054 0.000 1.046 101 D CB 0.290 41.091 40.800 0.002 0.000 1.095 101 D HN 0.285 nan 8.370 nan 0.000 0.555 102 A N -0.595 122.393 122.820 0.280 0.000 1.933 102 A HA -0.132 4.188 4.320 0.000 0.000 0.218 102 A C 2.136 179.741 177.584 0.036 0.000 1.175 102 A CA 2.187 54.314 52.037 0.151 0.000 0.628 102 A CB -1.272 17.791 19.000 0.106 0.000 0.814 102 A HN 0.658 nan 8.150 nan 0.000 0.444 103 T N -0.292 114.284 114.554 0.037 0.000 2.737 103 T HA -0.110 4.240 4.350 0.000 0.000 0.265 103 T C 2.026 176.730 174.700 0.007 0.000 1.038 103 T CA 1.894 64.000 62.100 0.010 0.000 1.144 103 T CB -0.636 68.238 68.868 0.011 0.000 0.866 103 T HN 0.529 nan 8.240 nan 0.000 0.434 104 T N 2.170 116.732 114.554 0.014 0.000 2.720 104 T HA -0.109 4.241 4.350 0.000 0.000 0.268 104 T C 1.990 176.694 174.700 0.005 0.000 1.037 104 T CA 1.374 63.477 62.100 0.005 0.000 1.144 104 T CB -0.384 68.477 68.868 -0.012 0.000 0.864 104 T HN 0.151 nan 8.240 nan 0.000 0.444 105 M N 1.581 121.191 119.600 0.017 0.000 2.080 105 M HA -0.092 4.388 4.480 0.000 0.000 0.260 105 M C 2.120 178.405 176.300 -0.024 0.000 1.068 105 M CA 1.717 57.016 55.300 -0.002 0.000 1.109 105 M CB -0.495 32.085 32.600 -0.035 0.000 1.342 105 M HN 0.290 nan 8.290 nan 0.000 0.405 106 E N -0.455 119.722 120.200 -0.037 0.000 2.058 106 E HA -0.225 4.125 4.350 0.000 0.000 0.194 106 E C 1.809 178.385 176.600 -0.040 0.000 0.997 106 E CA 1.983 58.356 56.400 -0.046 0.000 0.801 106 E CB -0.277 29.393 29.700 -0.050 0.000 0.746 106 E HN 0.580 nan 8.360 nan 0.000 0.450 107 I N 0.131 120.684 120.570 -0.029 0.000 2.252 107 I HA -0.238 3.932 4.170 0.000 0.000 0.245 107 I C 2.295 178.399 176.117 -0.021 0.000 1.102 107 I CA 0.620 61.900 61.300 -0.033 0.000 1.385 107 I CB -0.227 37.772 38.000 -0.003 0.000 1.064 107 I HN 0.060 nan 8.210 nan 0.000 0.414 108 V N -0.422 119.494 119.914 0.002 0.000 2.287 108 V HA -0.341 3.779 4.120 0.000 0.000 0.248 108 V C 2.616 178.726 176.094 0.025 0.000 1.053 108 V CA 2.320 64.634 62.300 0.023 0.000 1.027 108 V CB -0.790 31.049 31.823 0.027 0.000 0.646 108 V HN 0.527 nan 8.190 nan 0.000 0.447 109 S N -1.125 114.583 115.700 0.014 0.000 2.368 109 S HA -0.206 4.264 4.470 0.000 0.000 0.224 109 S C 2.028 176.627 174.600 -0.001 0.000 1.029 109 S CA 1.902 60.116 58.200 0.023 0.000 0.988 109 S CB -0.292 62.919 63.200 0.019 0.000 0.838 109 S HN 0.480 nan 8.310 nan 0.000 0.462 110 M N 0.453 120.030 119.600 -0.039 0.000 2.082 110 M HA -0.117 4.363 4.480 0.000 0.000 0.258 110 M C 2.097 178.349 176.300 -0.080 0.000 1.069 110 M CA 1.713 56.966 55.300 -0.079 0.000 1.102 110 M CB -0.463 32.059 32.600 -0.130 0.000 1.336 110 M HN 0.244 nan 8.290 nan 0.000 0.404 111 V N 0.267 120.141 119.914 -0.067 0.000 2.283 111 V HA -0.220 3.900 4.120 0.000 0.000 0.243 111 V C 2.222 178.337 176.094 0.034 0.000 1.039 111 V CA 1.532 63.812 62.300 -0.034 0.000 1.016 111 V CB -0.609 31.224 31.823 0.016 0.000 0.650 111 V HN 0.449 nan 8.190 nan 0.000 0.449 112 L N -0.298 120.971 121.223 0.077 0.000 2.046 112 L HA -0.144 4.196 4.340 0.000 0.000 0.208 112 L C 2.340 179.331 176.870 0.200 0.000 1.077 112 L CA 1.260 56.200 54.840 0.167 0.000 0.747 112 L CB -0.613 41.546 42.059 0.167 0.000 0.896 112 L HN 0.228 nan 8.230 nan 0.000 0.432 113 V N -0.724 119.259 119.914 0.115 0.000 2.575 113 V HA 0.035 4.155 4.120 0.000 0.000 0.242 113 V C 2.407 178.528 176.094 0.046 0.000 1.045 113 V CA 1.540 63.900 62.300 0.100 0.000 1.065 113 V CB -0.475 31.391 31.823 0.071 0.000 0.717 113 V HN 0.475 nan 8.190 nan 0.000 0.467 114 G N -0.637 108.169 108.800 0.009 0.000 2.539 114 G HA2 -0.092 3.868 3.960 0.000 0.000 0.215 114 G HA3 -0.092 3.868 3.960 0.000 0.000 0.215 114 G C 1.531 176.419 174.900 -0.019 0.000 1.141 114 G CA 0.670 45.760 45.100 -0.017 0.000 0.806 114 G HN 0.430 nan 8.290 nan 0.000 0.533 115 K N -0.165 120.226 120.400 -0.016 0.000 2.167 115 K HA 0.151 4.472 4.320 0.000 0.000 0.214 115 K C 2.481 179.070 176.600 -0.018 0.000 1.024 115 K CA 0.526 56.809 56.287 -0.007 0.000 0.951 115 K CB -0.216 32.291 32.500 0.012 0.000 0.907 115 K HN 0.014 nan 8.250 nan 0.000 0.459 116 V N 2.930 122.825 119.914 -0.032 0.000 2.261 116 V HA -0.292 3.828 4.120 0.000 0.000 0.246 116 V C 2.419 178.362 176.094 -0.251 0.000 1.047 116 V CA 2.185 64.407 62.300 -0.129 0.000 1.015 116 V CB -0.867 30.862 31.823 -0.157 0.000 0.642 116 V HN 0.538 nan 8.190 nan 0.000 0.446 117 N N 0.260 118.834 118.700 -0.210 0.000 2.061 117 N HA -0.234 4.506 4.740 0.000 0.000 0.193 117 N C 1.794 177.282 175.510 -0.036 0.000 1.030 117 N CA 1.553 54.551 53.050 -0.088 0.000 0.856 117 N CB -0.019 38.578 38.487 0.184 0.000 1.023 117 N HN 0.323 nan 8.380 nan 0.000 0.424 118 K N 1.037 121.425 120.400 -0.019 0.000 2.228 118 K HA -0.041 4.279 4.320 0.000 0.000 0.202 118 K C 1.593 178.182 176.600 -0.018 0.000 1.051 118 K CA 0.388 56.669 56.287 -0.011 0.000 0.960 118 K CB -0.759 31.736 32.500 -0.007 0.000 0.743 118 K HN 0.329 nan 8.250 nan 0.000 0.458 119 N N 1.398 120.081 118.700 -0.028 0.000 2.058 119 N HA -0.120 4.620 4.740 0.000 0.000 0.191 119 N C 1.713 177.210 175.510 -0.022 0.000 1.037 119 N CA 1.259 54.297 53.050 -0.020 0.000 0.848 119 N CB -0.194 38.283 38.487 -0.016 0.000 1.021 119 N HN 0.054 nan 8.380 nan 0.000 0.422 120 L N -0.397 120.801 121.223 -0.042 0.000 2.046 120 L HA -0.126 4.214 4.340 0.000 0.000 0.208 120 L C 2.313 179.170 176.870 -0.021 0.000 1.077 120 L CA 0.747 55.565 54.840 -0.037 0.000 0.747 120 L CB -0.539 41.491 42.059 -0.050 0.000 0.896 120 L HN 0.097 nan 8.230 nan 0.000 0.432 121 V N -0.034 119.874 119.914 -0.009 0.000 2.343 121 V HA -0.287 3.833 4.120 0.000 0.000 0.247 121 V C 2.736 178.831 176.094 0.001 0.000 1.051 121 V CA 2.114 64.415 62.300 0.003 0.000 1.036 121 V CB -0.585 31.240 31.823 0.004 0.000 0.654 121 V HN 0.659 nan 8.190 nan 0.000 0.451 122 S N -0.194 115.504 115.700 -0.003 0.000 2.383 122 S HA -0.107 4.363 4.470 0.000 0.000 0.227 122 S C 1.989 176.590 174.600 0.001 0.000 1.026 122 S CA 1.312 59.512 58.200 0.000 0.000 0.981 122 S CB -0.593 62.606 63.200 -0.000 0.000 0.818 122 S HN 0.497 nan 8.310 nan 0.000 0.472 123 L N 0.662 121.882 121.223 -0.005 0.000 2.046 123 L HA -0.016 4.324 4.340 0.000 0.000 0.208 123 L C 2.628 179.494 176.870 -0.006 0.000 1.077 123 L CA 1.360 56.195 54.840 -0.007 0.000 0.747 123 L CB -0.576 41.473 42.059 -0.017 0.000 0.896 123 L HN 0.318 nan 8.230 nan 0.000 0.432 124 I N -0.112 120.455 120.570 -0.006 0.000 2.226 124 I HA -0.284 3.886 4.170 0.000 0.000 0.245 124 I C 2.158 178.286 176.117 0.019 0.000 1.100 124 I CA 1.036 62.338 61.300 0.003 0.000 1.374 124 I CB -0.400 37.605 38.000 0.008 0.000 1.057 124 I HN 0.329 nan 8.210 nan 0.000 0.413 125 N N 1.179 119.892 118.700 0.022 0.000 2.149 125 N HA -0.142 4.598 4.740 0.000 0.000 0.188 125 N C 1.778 177.303 175.510 0.024 0.000 1.019 125 N CA 1.626 54.694 53.050 0.030 0.000 0.857 125 N CB -0.376 38.127 38.487 0.026 0.000 0.997 125 N HN 0.368 nan 8.380 nan 0.000 0.426 126 A N 0.106 122.935 122.820 0.016 0.000 2.119 126 A HA 0.277 4.597 4.320 0.000 0.000 0.216 126 A C 1.922 179.514 177.584 0.014 0.000 1.152 126 A CA 1.093 53.139 52.037 0.014 0.000 0.708 126 A CB -0.244 18.762 19.000 0.010 0.000 0.805 126 A HN 0.257 nan 8.150 nan 0.000 0.460 127 A N -1.516 121.312 122.820 0.013 0.000 2.278 127 A HA 0.436 4.756 4.320 0.000 0.000 0.212 127 A C 1.614 179.209 177.584 0.017 0.000 1.213 127 A CA 1.006 53.051 52.037 0.013 0.000 0.840 127 A CB -0.894 18.111 19.000 0.008 0.000 0.866 127 A HN 1.730 nan 8.150 nan 0.000 0.489 128 G N -2.404 106.409 108.800 0.021 0.000 2.157 128 G HA2 0.107 4.067 3.960 0.000 0.000 0.239 128 G HA3 0.107 4.067 3.960 0.000 0.000 0.239 128 G C 0.436 175.353 174.900 0.028 0.000 0.982 128 G CA 0.450 45.563 45.100 0.022 0.000 0.650 128 G HN 1.532 nan 8.290 nan 0.000 0.527 129 A N -1.097 121.743 122.820 0.034 0.000 2.637 129 A HA 0.990 5.310 4.320 0.000 0.000 0.258 129 A C 0.152 177.780 177.584 0.073 0.000 1.250 129 A CA 0.408 52.473 52.037 0.047 0.000 0.931 129 A CB 1.155 20.181 19.000 0.043 0.000 1.488 129 A HN 0.872 nan 8.150 nan 0.000 0.464 130 T N 0.327 114.950 114.554 0.114 0.000 2.928 130 T HA 0.648 4.998 4.350 0.000 0.000 0.296 130 T C -0.443 174.379 174.700 0.204 0.000 1.000 130 T CA 0.182 62.387 62.100 0.176 0.000 0.989 130 T CB 1.344 70.388 68.868 0.293 0.000 1.005 130 T HN 1.193 nan 8.240 nan 0.000 0.442 131 A N 2.502 125.390 122.820 0.113 0.000 2.311 131 A HA 0.918 5.238 4.320 0.000 0.000 0.334 131 A C -0.716 176.866 177.584 -0.003 0.000 1.139 131 A CA -0.711 51.373 52.037 0.079 0.000 0.830 131 A CB 1.158 20.186 19.000 0.048 0.000 1.234 131 A HN 0.670 nan 8.150 nan 0.000 0.483 132 V N 0.996 120.903 119.914 -0.012 0.000 2.483 132 V HA 0.599 4.719 4.120 0.000 0.000 0.297 132 V C 0.628 176.715 176.094 -0.012 0.000 1.027 132 V CA -0.250 62.003 62.300 -0.078 0.000 0.855 132 V CB 1.561 33.291 31.823 -0.156 0.000 0.995 132 V HN 1.185 nan 8.190 nan 0.000 0.424 133 G N 5.126 113.922 108.800 -0.006 0.000 2.325 133 G HA2 0.705 4.665 3.960 0.000 0.000 0.298 133 G HA3 0.705 4.665 3.960 0.000 0.000 0.298 133 G C -0.973 173.946 174.900 0.031 0.000 1.134 133 G CA -0.321 44.801 45.100 0.037 0.000 0.876 133 G HN 0.569 nan 8.290 nan 0.000 0.452 134 L N 1.666 122.916 121.223 0.046 0.000 2.388 134 L HA 0.572 4.912 4.340 0.000 0.000 0.264 134 L C 0.469 177.365 176.870 0.043 0.000 0.998 134 L CA -0.976 53.886 54.840 0.035 0.000 0.817 134 L CB 2.500 44.571 42.059 0.020 0.000 1.338 134 L HN 0.676 nan 8.230 nan 0.000 0.414 135 S N -0.049 115.686 115.700 0.057 0.000 2.745 135 S HA 0.448 4.918 4.470 0.000 0.000 0.292 135 S C 1.078 175.692 174.600 0.024 0.000 1.133 135 S CA -0.056 58.179 58.200 0.058 0.000 0.998 135 S CB 1.482 64.773 63.200 0.151 0.000 1.087 135 S HN 0.784 nan 8.310 nan 0.000 0.551 136 G N -0.429 108.344 108.800 -0.044 0.000 2.479 136 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 136 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 136 G C 0.983 175.816 174.900 -0.112 0.000 1.115 136 G CA 0.883 45.920 45.100 -0.104 0.000 0.757 136 G HN 0.902 nan 8.290 nan 0.000 0.560 137 H N 0.467 119.535 119.070 -0.003 0.000 2.389 137 H HA 0.040 4.596 4.556 0.000 0.000 0.299 137 H C 0.436 175.759 175.328 -0.009 0.000 1.081 137 H CA 0.919 56.965 56.048 -0.005 0.000 1.345 137 H CB 0.134 29.891 29.762 -0.008 0.000 1.393 137 H HN 0.245 nan 8.280 nan 0.000 0.520 138 D N 0.586 121.056 120.400 0.116 0.000 2.371 138 D HA 0.110 4.750 4.640 0.000 0.000 0.256 138 D C 1.154 177.470 176.300 0.028 0.000 1.193 138 D CA 0.988 55.022 54.000 0.057 0.000 0.881 138 D CB 0.917 41.740 40.800 0.038 0.000 1.143 138 D HN 0.619 nan 8.370 nan 0.000 0.473 139 G N 3.496 112.308 108.800 0.020 0.000 2.187 139 G HA2 -0.434 3.526 3.960 0.000 0.000 0.261 139 G HA3 -0.434 3.526 3.960 0.000 0.000 0.261 139 G C 0.797 175.702 174.900 0.009 0.000 1.000 139 G CA 0.558 45.663 45.100 0.009 0.000 0.718 139 G HN 0.739 nan 8.290 nan 0.000 0.519 140 R N -2.045 118.464 120.500 0.016 0.000 3.516 140 R HA -0.256 4.085 4.340 0.000 0.000 0.271 140 R C 1.788 178.082 176.300 -0.011 0.000 1.098 140 R CA 1.041 57.143 56.100 0.004 0.000 0.732 140 R CB -1.417 28.885 30.300 0.003 0.000 1.152 140 R HN 0.950 nan 8.270 nan 0.000 0.455 141 L N 0.022 121.239 121.223 -0.011 0.000 2.081 141 L HA -0.029 4.311 4.340 0.000 0.000 0.212 141 L C 0.522 177.374 176.870 -0.030 0.000 1.080 141 L CA 2.011 56.842 54.840 -0.016 0.000 0.754 141 L CB 0.136 42.188 42.059 -0.012 0.000 0.893 141 L HN 0.314 nan 8.230 nan 0.000 0.433 142 L N -1.215 119.978 121.223 -0.051 0.000 2.388 142 L HA 0.467 4.807 4.340 0.000 0.000 0.264 142 L C -0.515 176.307 176.870 -0.080 0.000 0.998 142 L CA -0.644 54.157 54.840 -0.065 0.000 0.817 142 L CB 1.950 43.962 42.059 -0.078 0.000 1.338 142 L HN -0.298 nan 8.230 nan 0.000 0.414 143 T N 1.380 115.889 114.554 -0.074 0.000 2.812 143 T HA 0.671 5.021 4.350 0.000 0.000 0.282 143 T C -0.127 174.507 174.700 -0.111 0.000 0.990 143 T CA -0.463 61.588 62.100 -0.082 0.000 0.960 143 T CB 1.803 70.635 68.868 -0.059 0.000 0.948 143 T HN 0.667 nan 8.240 nan 0.000 0.438 144 A N 3.640 126.368 122.820 -0.152 0.000 2.264 144 A HA 0.901 5.222 4.320 0.000 0.000 0.304 144 A C 0.206 177.577 177.584 -0.356 0.000 1.100 144 A CA -0.842 51.045 52.037 -0.249 0.000 0.839 144 A CB 0.700 19.526 19.000 -0.289 0.000 1.121 144 A HN 0.943 nan 8.150 nan 0.000 0.496 145 R N -0.005 120.259 120.500 -0.393 0.000 2.808 145 R HA 0.669 5.009 4.340 0.000 0.000 0.272 145 R C -3.295 172.757 176.300 -0.415 0.000 0.995 145 R CA -1.919 53.951 56.100 -0.383 0.000 0.917 145 R CB 0.941 31.132 30.300 -0.182 0.000 1.217 145 R HN 0.322 nan 8.270 nan 0.000 0.471 146 P HA -0.044 nan 4.420 nan 0.000 0.265 146 P C -0.157 177.126 177.300 -0.028 0.000 1.193 146 P CA -0.333 62.738 63.100 -0.049 0.000 0.765 146 P CB 0.694 32.441 31.700 0.080 0.000 0.823 147 V N 6.828 126.753 119.914 0.019 0.000 3.139 147 V HA -0.005 4.115 4.120 0.000 0.000 0.307 147 V C -1.099 175.001 176.094 0.009 0.000 1.095 147 V CA -1.007 61.300 62.300 0.012 0.000 1.160 147 V CB 0.634 32.478 31.823 0.034 0.000 1.003 147 V HN 0.612 nan 8.190 nan 0.000 0.489 148 P HA -0.089 nan 4.420 nan 0.000 0.219 148 P C 0.791 178.092 177.300 0.002 0.000 1.146 148 P CA 1.080 64.181 63.100 0.001 0.000 0.808 148 P CB 0.093 31.793 31.700 -0.000 0.000 0.779 149 N N -1.090 117.613 118.700 0.004 0.000 2.327 149 N HA -0.003 4.737 4.740 0.000 0.000 0.231 149 N C 1.058 176.564 175.510 -0.007 0.000 1.130 149 N CA 0.107 53.157 53.050 -0.001 0.000 0.845 149 N CB -0.553 37.936 38.487 0.003 0.000 1.073 149 N HN -0.036 nan 8.380 nan 0.000 0.496 150 S N -1.336 114.363 115.700 -0.002 0.000 2.419 150 S HA -0.117 4.353 4.470 0.000 0.000 0.233 150 S C 2.055 176.622 174.600 -0.056 0.000 1.016 150 S CA 0.827 59.020 58.200 -0.011 0.000 0.974 150 S CB -0.322 62.895 63.200 0.028 0.000 0.786 150 S HN 0.291 nan 8.310 nan 0.000 0.492 151 A N 1.480 124.274 122.820 -0.043 0.000 1.940 151 A HA -0.108 4.212 4.320 0.000 0.000 0.219 151 A C 2.400 179.945 177.584 -0.064 0.000 1.176 151 A CA 1.509 53.513 52.037 -0.054 0.000 0.631 151 A CB -0.490 18.490 19.000 -0.034 0.000 0.814 151 A HN 0.562 nan 8.150 nan 0.000 0.446 152 Q N -1.002 118.768 119.800 -0.051 0.000 2.297 152 Q HA 0.208 4.548 4.340 0.000 0.000 0.203 152 Q C 1.896 177.855 176.000 -0.068 0.000 0.931 152 Q CA 0.694 56.466 55.803 -0.050 0.000 0.885 152 Q CB 0.006 28.726 28.738 -0.029 0.000 0.991 152 Q HN 0.691 nan 8.270 nan 0.000 0.498 153 L N -0.879 120.302 121.223 -0.069 0.000 2.463 153 L HA 0.176 4.516 4.340 0.000 0.000 0.219 153 L C 1.269 178.065 176.870 -0.124 0.000 1.088 153 L CA 0.500 55.295 54.840 -0.075 0.000 0.849 153 L CB -0.068 41.972 42.059 -0.032 0.000 1.012 153 L HN 0.280 nan 8.230 nan 0.000 0.468 154 G N 0.819 109.504 108.800 -0.192 0.000 2.523 154 G HA2 -0.348 3.612 3.960 0.000 0.000 0.271 154 G HA3 -0.348 3.612 3.960 0.000 0.000 0.271 154 G C -0.116 174.559 174.900 -0.374 0.000 1.146 154 G CA 0.066 44.917 45.100 -0.416 0.000 0.961 154 G HN 0.067 nan 8.290 nan 0.000 0.549 155 F N 1.812 121.686 119.950 -0.128 0.000 2.705 155 F HA 0.524 5.051 4.527 0.000 0.000 0.355 155 F C 0.907 176.679 175.800 -0.047 0.000 1.172 155 F CA -0.346 57.467 58.000 -0.312 0.000 1.332 155 F CB 0.235 38.920 39.000 -0.525 0.000 1.621 155 F HN 0.260 nan 8.300 nan 0.000 0.605 156 V N 0.430 120.493 119.914 0.249 0.000 2.435 156 V HA 0.780 4.900 4.120 0.000 0.000 0.290 156 V C 0.565 176.861 176.094 0.336 0.000 1.030 156 V CA -0.777 61.671 62.300 0.246 0.000 0.881 156 V CB 1.423 33.307 31.823 0.102 0.000 0.983 156 V HN 0.486 nan 8.190 nan 0.000 0.445 157 G N 2.585 111.535 108.800 0.250 0.000 2.453 157 G HA2 0.652 4.612 3.960 0.000 0.000 0.323 157 G HA3 0.652 4.612 3.960 0.000 0.000 0.323 157 G C -1.131 173.763 174.900 -0.011 0.000 1.198 157 G CA -0.386 44.746 45.100 0.054 0.000 0.959 157 G HN 0.627 nan 8.290 nan 0.000 0.482 158 E N 0.061 120.217 120.200 -0.074 0.000 2.227 158 E HA 0.477 4.827 4.350 0.000 0.000 0.268 158 E C -0.369 176.180 176.600 -0.084 0.000 0.990 158 E CA -0.586 55.779 56.400 -0.059 0.000 0.856 158 E CB 1.748 31.416 29.700 -0.054 0.000 1.159 158 E HN 0.195 nan 8.360 nan 0.000 0.401 159 V N 4.272 124.150 119.914 -0.060 0.000 2.387 159 V HA 0.251 4.371 4.120 0.000 0.000 0.260 159 V C 1.025 177.081 176.094 -0.063 0.000 1.054 159 V CA 0.649 62.911 62.300 -0.063 0.000 0.967 159 V CB 0.131 31.927 31.823 -0.044 0.000 1.036 159 V HN 0.861 nan 8.190 nan 0.000 0.481 160 A N 6.499 129.272 122.820 -0.079 0.000 1.898 160 A HA 0.135 4.455 4.320 0.000 0.000 0.214 160 A C 0.997 178.551 177.584 -0.049 0.000 1.183 160 A CA 0.794 52.790 52.037 -0.067 0.000 0.622 160 A CB 0.136 19.086 19.000 -0.083 0.000 0.824 160 A HN 0.836 nan 8.150 nan 0.000 0.444 161 R N -2.210 118.261 120.500 -0.049 0.000 2.680 161 R HA 0.631 4.971 4.340 0.000 0.000 0.269 161 R C -1.954 174.325 176.300 -0.035 0.000 1.026 161 R CA -0.813 55.266 56.100 -0.036 0.000 0.889 161 R CB 1.542 31.825 30.300 -0.029 0.000 1.241 161 R HN -0.097 nan 8.270 nan 0.000 0.463 162 V N 1.009 120.908 119.914 -0.026 0.000 2.459 162 V HA 0.297 4.417 4.120 0.000 0.000 0.295 162 V C -0.805 175.280 176.094 -0.015 0.000 1.029 162 V CA -0.515 61.772 62.300 -0.022 0.000 0.874 162 V CB 1.673 33.486 31.823 -0.017 0.000 0.985 162 V HN 0.759 nan 8.190 nan 0.000 0.438 163 D N 6.409 126.800 120.400 -0.014 0.000 2.464 163 D HA 0.389 5.029 4.640 0.000 0.000 0.243 163 D C -1.803 174.496 176.300 -0.003 0.000 1.104 163 D CA -1.977 52.018 54.000 -0.007 0.000 0.883 163 D CB 2.189 42.985 40.800 -0.007 0.000 1.050 163 D HN 0.272 nan 8.370 nan 0.000 0.524 164 P HA 0.052 nan 4.420 nan 0.000 0.253 164 P C 1.029 178.335 177.300 0.011 0.000 1.260 164 P CA 0.006 63.110 63.100 0.006 0.000 0.800 164 P CB 0.484 32.189 31.700 0.008 0.000 1.162 165 S N 0.424 116.129 115.700 0.008 0.000 2.372 165 S HA -0.152 4.318 4.470 0.000 0.000 0.227 165 S C 1.935 176.542 174.600 0.013 0.000 1.044 165 S CA 1.536 59.742 58.200 0.011 0.000 1.050 165 S CB -1.292 61.912 63.200 0.007 0.000 0.901 165 S HN 0.102 nan 8.310 nan 0.000 0.447 166 V N 1.899 121.819 119.914 0.009 0.000 2.594 166 V HA -0.096 4.024 4.120 0.000 0.000 0.253 166 V C 1.780 177.885 176.094 0.018 0.000 1.069 166 V CA 1.441 63.745 62.300 0.008 0.000 1.082 166 V CB -0.475 31.350 31.823 0.002 0.000 0.680 166 V HN 0.466 nan 8.190 nan 0.000 0.469 167 L N -0.293 120.945 121.223 0.025 0.000 2.217 167 L HA -0.090 4.250 4.340 0.000 0.000 0.211 167 L C 2.609 179.510 176.870 0.052 0.000 1.107 167 L CA 1.489 56.353 54.840 0.040 0.000 0.783 167 L CB -0.671 41.409 42.059 0.034 0.000 0.919 167 L HN 0.326 nan 8.230 nan 0.000 0.442 168 R N 1.485 122.011 120.500 0.043 0.000 2.103 168 R HA -0.155 4.185 4.340 0.000 0.000 0.234 168 R C -0.547 175.797 176.300 0.074 0.000 1.132 168 R CA 2.079 58.209 56.100 0.051 0.000 0.925 168 R CB -1.699 28.625 30.300 0.040 0.000 0.842 168 R HN 0.182 nan 8.270 nan 0.000 0.430 169 P HA -0.106 nan 4.420 nan 0.000 0.221 169 P C 1.232 178.616 177.300 0.139 0.000 1.150 169 P CA 1.283 64.444 63.100 0.100 0.000 0.800 169 P CB -0.051 31.664 31.700 0.025 0.000 0.787 170 L N -0.645 120.653 121.223 0.124 0.000 2.017 170 L HA -0.118 4.222 4.340 0.000 0.000 0.208 170 L C 2.712 179.726 176.870 0.239 0.000 1.073 170 L CA 1.276 56.261 54.840 0.241 0.000 0.745 170 L CB -1.272 40.894 42.059 0.179 0.000 0.894 170 L HN -0.175 nan 8.230 nan 0.000 0.432 171 V N -0.222 119.781 119.914 0.148 0.000 2.407 171 V HA -0.269 3.851 4.120 0.000 0.000 0.248 171 V C 2.077 178.220 176.094 0.081 0.000 1.055 171 V CA 1.781 64.142 62.300 0.103 0.000 1.049 171 V CB -0.573 31.295 31.823 0.075 0.000 0.662 171 V HN 0.420 nan 8.190 nan 0.000 0.455 172 D N -0.838 119.629 120.400 0.113 0.000 2.144 172 D HA -0.166 4.474 4.640 0.000 0.000 0.199 172 D C 1.858 178.201 176.300 0.072 0.000 0.984 172 D CA 1.377 55.437 54.000 0.099 0.000 0.834 172 D CB -0.240 40.647 40.800 0.145 0.000 0.955 172 D HN 0.524 nan 8.370 nan 0.000 0.465 173 Y N -0.058 120.180 120.300 -0.104 0.000 2.529 173 Y HA 0.221 4.771 4.550 0.000 0.000 0.290 173 Y C 1.762 177.396 175.900 -0.444 0.000 1.177 173 Y CA 0.581 58.525 58.100 -0.260 0.000 1.305 173 Y CB 0.209 38.499 38.460 -0.284 0.000 1.047 173 Y HN 0.056 nan 8.280 nan 0.000 0.522 174 G N -1.021 107.682 108.800 -0.162 0.000 2.137 174 G HA2 -0.304 3.656 3.960 0.000 0.000 0.237 174 G HA3 -0.304 3.656 3.960 0.000 0.000 0.237 174 G C -0.384 174.423 174.900 -0.155 0.000 1.002 174 G CA -0.321 44.684 45.100 -0.158 0.000 0.702 174 G HN 0.233 nan 8.290 nan 0.000 0.515 175 Y N -0.327 120.027 120.300 0.089 0.000 2.301 175 Y HA 0.602 5.152 4.550 0.000 0.000 0.325 175 Y C 1.354 177.281 175.900 0.046 0.000 1.203 175 Y CA -1.205 56.932 58.100 0.062 0.000 1.255 175 Y CB 0.724 39.218 38.460 0.056 0.000 1.232 175 Y HN 0.144 nan 8.280 nan 0.000 0.501 176 I N 5.788 126.483 120.570 0.209 0.000 2.301 176 I HA 0.229 4.399 4.170 0.000 0.000 0.292 176 I C -2.341 173.840 176.117 0.108 0.000 1.046 176 I CA -2.062 59.312 61.300 0.122 0.000 1.282 176 I CB 0.870 38.921 38.000 0.084 0.000 1.409 176 I HN 0.317 nan 8.210 nan 0.000 0.484 177 P HA 0.140 nan 4.420 nan 0.000 0.271 177 P C -0.814 176.526 177.300 0.068 0.000 1.216 177 P CA -0.123 63.020 63.100 0.071 0.000 0.771 177 P CB 0.930 32.667 31.700 0.062 0.000 0.864 178 V N 5.335 125.292 119.914 0.073 0.000 2.409 178 V HA 0.323 4.443 4.120 0.000 0.000 0.290 178 V C -0.217 175.948 176.094 0.118 0.000 1.017 178 V CA -0.487 61.879 62.300 0.111 0.000 0.841 178 V CB 1.480 33.375 31.823 0.119 0.000 1.003 178 V HN 0.371 nan 8.190 nan 0.000 0.426 179 I N 4.162 124.781 120.570 0.082 0.000 2.339 179 I HA 0.649 4.819 4.170 0.000 0.000 0.290 179 I C 0.541 176.512 176.117 -0.243 0.000 0.994 179 I CA -0.527 60.761 61.300 -0.020 0.000 1.191 179 I CB 1.566 39.548 38.000 -0.029 0.000 1.343 179 I HN 0.638 nan 8.210 nan 0.000 0.458 180 A N 4.542 127.235 122.820 -0.211 0.000 2.309 180 A HA 0.476 4.796 4.320 0.000 0.000 0.298 180 A C 0.625 178.097 177.584 -0.186 0.000 1.165 180 A CA -0.463 51.357 52.037 -0.362 0.000 0.821 180 A CB 0.408 19.403 19.000 -0.009 0.000 1.102 180 A HN 0.780 nan 8.150 nan 0.000 0.500 181 S N 1.570 117.159 115.700 -0.185 0.000 3.324 181 S HA 0.400 4.870 4.470 0.000 0.000 0.229 181 S C 0.086 174.668 174.600 -0.029 0.000 1.417 181 S CA 0.068 58.214 58.200 -0.089 0.000 1.211 181 S CB -1.380 61.776 63.200 -0.073 0.000 1.157 181 S HN 1.602 nan 8.310 nan 0.000 0.491 182 V N -2.511 117.390 119.914 -0.021 0.000 2.960 182 V HA 1.066 5.186 4.120 0.000 0.000 0.315 182 V C -0.241 175.771 176.094 -0.135 0.000 1.087 182 V CA -0.561 61.736 62.300 -0.005 0.000 0.982 182 V CB 1.084 32.955 31.823 0.079 0.000 1.039 182 V HN 0.803 nan 8.190 nan 0.000 0.437 183 A N 1.765 124.443 122.820 -0.236 0.000 2.536 183 A HA 1.039 5.359 4.320 0.000 0.000 0.293 183 A C -0.515 176.843 177.584 -0.377 0.000 1.119 183 A CA -0.390 51.328 52.037 -0.531 0.000 0.654 183 A CB 0.969 19.817 19.000 -0.254 0.000 1.291 183 A HN 2.500 nan 8.150 nan 0.000 0.439 184 A N 0.108 122.740 122.820 -0.314 0.000 2.350 184 A HA 0.761 5.081 4.320 0.000 0.000 0.318 184 A C -0.310 177.290 177.584 0.027 0.000 1.132 184 A CA 0.072 52.123 52.037 0.024 0.000 0.811 184 A CB 0.547 19.627 19.000 0.133 0.000 1.313 184 A HN 1.204 nan 8.150 nan 0.000 0.454 185 D N -0.391 120.073 120.400 0.107 0.000 2.414 185 D HA 0.100 4.740 4.640 0.000 0.000 0.259 185 D C 0.017 176.335 176.300 0.030 0.000 1.269 185 D CA -0.266 53.741 54.000 0.011 0.000 1.028 185 D CB 0.228 41.045 40.800 0.029 0.000 1.093 185 D HN 0.356 nan 8.370 nan 0.000 0.545 186 D N -1.306 119.102 120.400 0.013 0.000 2.269 186 D HA -0.114 4.526 4.640 0.000 0.000 0.208 186 D C 1.761 178.078 176.300 0.028 0.000 0.963 186 D CA 1.306 55.315 54.000 0.015 0.000 0.864 186 D CB -0.080 40.722 40.800 0.004 0.000 0.936 186 D HN 0.482 nan 8.370 nan 0.000 0.505 187 S N -0.932 114.793 115.700 0.042 0.000 2.527 187 S HA 0.202 4.673 4.470 0.000 0.000 0.222 187 S C 1.704 176.327 174.600 0.038 0.000 0.985 187 S CA 0.821 59.045 58.200 0.039 0.000 0.921 187 S CB 0.634 63.862 63.200 0.046 0.000 0.772 187 S HN 0.263 nan 8.310 nan 0.000 0.529 188 G N 0.355 109.188 108.800 0.054 0.000 2.168 188 G HA2 -0.218 3.742 3.960 0.000 0.000 0.197 188 G HA3 -0.218 3.742 3.960 0.000 0.000 0.197 188 G C -0.150 174.774 174.900 0.041 0.000 0.997 188 G CA -0.024 45.108 45.100 0.053 0.000 0.658 188 G HN 0.717 nan 8.290 nan 0.000 0.513 189 Q N 1.313 121.139 119.800 0.044 0.000 2.293 189 Q HA 0.701 5.041 4.340 0.000 0.000 0.263 189 Q C 0.583 176.583 176.000 0.000 0.000 1.002 189 Q CA 0.653 56.418 55.803 -0.063 0.000 0.910 189 Q CB 0.849 29.535 28.738 -0.087 0.000 1.185 189 Q HN 1.181 nan 8.270 nan 0.000 0.401 190 A N 4.613 127.361 122.820 -0.120 0.000 2.462 190 A HA 0.416 4.736 4.320 0.000 0.000 0.243 190 A C -1.155 176.323 177.584 -0.177 0.000 1.076 190 A CA 0.050 52.087 52.037 -0.000 0.000 0.773 190 A CB 0.118 19.128 19.000 0.016 0.000 1.010 190 A HN 0.759 nan 8.150 nan 0.000 0.493 191 Y N 0.550 120.843 120.300 -0.012 0.000 2.499 191 Y HA 0.392 4.942 4.550 0.000 0.000 0.347 191 Y C 0.242 176.158 175.900 0.028 0.000 0.987 191 Y CA -0.834 57.290 58.100 0.041 0.000 1.044 191 Y CB 1.923 40.406 38.460 0.039 0.000 1.245 191 Y HN 0.748 nan 8.280 nan 0.000 0.461 192 N N 2.797 121.611 118.700 0.190 0.000 2.426 192 N HA 0.413 5.153 4.740 0.000 0.000 0.257 192 N C -1.458 174.123 175.510 0.119 0.000 1.002 192 N CA -0.085 53.035 53.050 0.116 0.000 0.942 192 N CB 0.301 38.836 38.487 0.079 0.000 1.112 192 N HN 0.581 nan 8.380 nan 0.000 0.499 193 I N 1.913 122.528 120.570 0.075 0.000 2.474 193 I HA 0.250 4.420 4.170 0.000 0.000 0.294 193 I C 0.701 176.840 176.117 0.036 0.000 1.005 193 I CA -1.044 60.286 61.300 0.050 0.000 1.113 193 I CB 1.434 39.444 38.000 0.018 0.000 1.289 193 I HN 0.458 nan 8.210 nan 0.000 0.436 194 N N 3.904 122.627 118.700 0.039 0.000 2.411 194 N HA -0.025 4.715 4.740 0.000 0.000 0.261 194 N C 0.882 176.402 175.510 0.016 0.000 1.248 194 N CA 0.375 53.447 53.050 0.037 0.000 0.885 194 N CB 1.412 39.923 38.487 0.039 0.000 1.062 194 N HN 0.869 nan 8.380 nan 0.000 0.471 195 A N 4.415 127.243 122.820 0.014 0.000 1.933 195 A HA -0.173 4.147 4.320 0.000 0.000 0.218 195 A C 1.607 179.192 177.584 0.001 0.000 1.175 195 A CA 1.381 53.415 52.037 -0.005 0.000 0.628 195 A CB -0.163 18.835 19.000 -0.004 0.000 0.814 195 A HN 0.779 nan 8.150 nan 0.000 0.444 196 D N -0.330 120.076 120.400 0.011 0.000 2.104 196 D HA -0.120 4.520 4.640 0.000 0.000 0.194 196 D C 1.985 178.288 176.300 0.005 0.000 0.994 196 D CA 1.941 55.947 54.000 0.010 0.000 0.830 196 D CB -0.809 39.998 40.800 0.012 0.000 0.959 196 D HN 0.394 nan 8.370 nan 0.000 0.452 197 T N 0.818 115.375 114.554 0.005 0.000 2.684 197 T HA -0.108 4.242 4.350 0.000 0.000 0.267 197 T C 2.273 176.968 174.700 -0.008 0.000 1.036 197 T CA 0.845 62.945 62.100 -0.001 0.000 1.148 197 T CB -0.373 68.495 68.868 0.001 0.000 0.863 197 T HN -0.026 nan 8.240 nan 0.000 0.436 198 V N 1.559 121.466 119.914 -0.012 0.000 2.295 198 V HA -0.179 3.941 4.120 0.000 0.000 0.246 198 V C 2.852 178.937 176.094 -0.015 0.000 1.049 198 V CA 1.740 64.027 62.300 -0.021 0.000 1.024 198 V CB -1.185 30.617 31.823 -0.035 0.000 0.648 198 V HN 0.538 nan 8.190 nan 0.000 0.447 199 A N 0.413 123.229 122.820 -0.008 0.000 1.877 199 A HA -0.107 4.213 4.320 0.000 0.000 0.216 199 A C 2.432 180.015 177.584 -0.001 0.000 1.186 199 A CA 2.044 54.081 52.037 -0.000 0.000 0.620 199 A CB -1.311 17.695 19.000 0.010 0.000 0.822 199 A HN 0.525 nan 8.150 nan 0.000 0.443 200 G N -0.513 108.286 108.800 -0.001 0.000 2.421 200 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 200 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 200 G C 1.366 176.263 174.900 -0.005 0.000 1.171 200 G CA 1.063 46.161 45.100 -0.002 0.000 0.775 200 G HN 0.468 nan 8.290 nan 0.000 0.543 201 E N 0.034 120.230 120.200 -0.008 0.000 2.152 201 E HA -0.012 4.338 4.350 0.000 0.000 0.192 201 E C 2.447 179.041 176.600 -0.009 0.000 0.983 201 E CA 0.224 56.618 56.400 -0.010 0.000 0.818 201 E CB -0.386 29.305 29.700 -0.016 0.000 0.758 201 E HN 0.373 nan 8.360 nan 0.000 0.467 202 L N 0.987 122.204 121.223 -0.009 0.000 2.056 202 L HA -0.054 4.286 4.340 0.000 0.000 0.207 202 L C 2.192 179.061 176.870 -0.002 0.000 1.078 202 L CA 1.813 56.650 54.840 -0.006 0.000 0.749 202 L CB -0.744 41.312 42.059 -0.005 0.000 0.901 202 L HN 0.054 nan 8.230 nan 0.000 0.433 203 A N -0.596 122.223 122.820 -0.002 0.000 1.908 203 A HA -0.179 4.141 4.320 0.000 0.000 0.218 203 A C 2.438 180.022 177.584 -0.001 0.000 1.181 203 A CA 1.921 53.957 52.037 -0.001 0.000 0.627 203 A CB -1.142 17.856 19.000 -0.004 0.000 0.818 203 A HN 0.544 nan 8.150 nan 0.000 0.445 204 A N -0.280 122.539 122.820 -0.002 0.000 1.933 204 A HA 0.186 4.506 4.320 0.000 0.000 0.218 204 A C 2.478 180.062 177.584 -0.000 0.000 1.175 204 A CA 1.971 54.007 52.037 -0.001 0.000 0.628 204 A CB -0.940 18.058 19.000 -0.003 0.000 0.814 204 A HN 1.081 nan 8.150 nan 0.000 0.444 205 A N -0.530 122.289 122.820 -0.001 0.000 1.972 205 A HA 0.048 4.368 4.320 0.000 0.000 0.219 205 A C 1.950 179.537 177.584 0.004 0.000 1.169 205 A CA 1.423 53.459 52.037 -0.000 0.000 0.635 205 A CB -0.438 18.560 19.000 -0.002 0.000 0.810 205 A HN 0.467 nan 8.150 nan 0.000 0.446 206 L N -1.218 120.009 121.223 0.006 0.000 2.567 206 L HA 0.242 4.582 4.340 0.000 0.000 0.225 206 L C 1.463 178.339 176.870 0.011 0.000 1.119 206 L CA 0.403 55.249 54.840 0.010 0.000 0.871 206 L CB -0.147 41.919 42.059 0.012 0.000 1.036 206 L HN 0.505 nan 8.230 nan 0.000 0.459 207 G N 1.279 110.084 108.800 0.008 0.000 2.323 207 G HA2 -0.261 3.699 3.960 0.000 0.000 0.292 207 G HA3 -0.261 3.699 3.960 0.000 0.000 0.292 207 G C 0.389 175.295 174.900 0.011 0.000 1.040 207 G CA 0.160 45.266 45.100 0.010 0.000 0.942 207 G HN 0.500 nan 8.290 nan 0.000 0.506 208 A N -0.670 122.153 122.820 0.006 0.000 2.462 208 A HA 0.617 4.937 4.320 0.000 0.000 0.243 208 A C 1.335 178.916 177.584 -0.004 0.000 1.076 208 A CA 1.131 53.168 52.037 0.001 0.000 0.773 208 A CB 0.390 19.387 19.000 -0.005 0.000 1.010 208 A HN 0.766 nan 8.150 nan 0.000 0.493 209 E N 1.147 121.342 120.200 -0.009 0.000 2.085 209 E HA -0.113 4.237 4.350 0.000 0.000 0.194 209 E C 0.101 176.659 176.600 -0.069 0.000 0.994 209 E CA 1.801 58.186 56.400 -0.024 0.000 0.801 209 E CB 0.008 29.692 29.700 -0.027 0.000 0.743 209 E HN 0.632 nan 8.360 nan 0.000 0.453 210 K N -0.574 119.773 120.400 -0.088 0.000 2.498 210 K HA 0.395 4.715 4.320 0.000 0.000 0.254 210 K C -1.656 174.910 176.600 -0.057 0.000 0.933 210 K CA -1.055 55.172 56.287 -0.100 0.000 0.806 210 K CB 2.205 34.595 32.500 -0.182 0.000 1.301 210 K HN -0.016 nan 8.250 nan 0.000 0.432 211 L N 3.668 124.867 121.223 -0.041 0.000 2.333 211 L HA 0.571 4.911 4.340 0.000 0.000 0.280 211 L C -1.448 175.412 176.870 -0.017 0.000 1.004 211 L CA -0.306 54.521 54.840 -0.021 0.000 0.820 211 L CB 1.078 43.130 42.059 -0.011 0.000 1.247 211 L HN 0.573 nan 8.230 nan 0.000 0.416 212 I N 6.422 126.989 120.570 -0.005 0.000 2.439 212 I HA 0.360 4.530 4.170 0.000 0.000 0.285 212 I C -1.023 175.109 176.117 0.026 0.000 1.021 212 I CA -0.468 60.835 61.300 0.006 0.000 1.091 212 I CB 1.631 39.633 38.000 0.003 0.000 1.242 212 I HN 0.448 nan 8.210 nan 0.000 0.439 213 L N 6.778 128.016 121.223 0.026 0.000 2.287 213 L HA 0.523 4.863 4.340 0.000 0.000 0.287 213 L C -0.424 176.469 176.870 0.039 0.000 1.022 213 L CA -0.681 54.179 54.840 0.033 0.000 0.814 213 L CB 1.283 43.354 42.059 0.021 0.000 1.217 213 L HN 0.377 nan 8.230 nan 0.000 0.420 214 L N 3.644 124.901 121.223 0.057 0.000 2.281 214 L HA 0.476 4.816 4.340 0.000 0.000 0.285 214 L C 0.567 177.452 176.870 0.024 0.000 1.074 214 L CA -0.115 54.758 54.840 0.056 0.000 0.817 214 L CB 1.107 43.230 42.059 0.106 0.000 1.168 214 L HN 0.714 nan 8.230 nan 0.000 0.434 215 T N -2.363 112.199 114.554 0.013 0.000 2.773 215 T HA 0.342 4.692 4.350 0.000 0.000 0.278 215 T C 0.135 174.829 174.700 -0.010 0.000 1.011 215 T CA -0.755 61.343 62.100 -0.005 0.000 1.014 215 T CB 2.070 70.936 68.868 -0.004 0.000 1.293 215 T HN 0.383 nan 8.240 nan 0.000 0.554 216 D N 0.543 120.932 120.400 -0.019 0.000 2.358 216 D HA 0.297 4.937 4.640 0.000 0.000 0.224 216 D C 0.571 176.861 176.300 -0.017 0.000 1.123 216 D CA 0.150 54.138 54.000 -0.021 0.000 0.833 216 D CB 0.275 41.056 40.800 -0.031 0.000 0.946 216 D HN 0.600 nan 8.370 nan 0.000 0.505 217 V N -3.761 116.145 119.914 -0.013 0.000 3.141 217 V HA 0.757 4.878 4.120 0.000 0.000 0.312 217 V C 1.249 177.338 176.094 -0.009 0.000 1.157 217 V CA -0.816 61.477 62.300 -0.011 0.000 1.041 217 V CB 1.489 33.305 31.823 -0.011 0.000 1.071 217 V HN -0.168 nan 8.190 nan 0.000 0.441 218 A N 0.626 123.440 122.820 -0.009 0.000 2.019 218 A HA 0.504 4.824 4.320 0.000 0.000 0.219 218 A C 1.515 179.096 177.584 -0.005 0.000 1.164 218 A CA 2.175 54.206 52.037 -0.010 0.000 0.644 218 A CB -0.820 18.174 19.000 -0.011 0.000 0.805 218 A HN 2.550 nan 8.150 nan 0.000 0.449 219 G N -1.980 106.818 108.800 -0.002 0.000 2.534 219 G HA2 0.271 4.231 3.960 0.000 0.000 0.142 219 G HA3 0.271 4.231 3.960 0.000 0.000 0.142 219 G C -1.032 173.868 174.900 0.001 0.000 1.178 219 G CA -0.388 44.713 45.100 0.001 0.000 1.037 219 G HN 0.291 nan 8.290 nan 0.000 0.474 220 I N 2.138 122.710 120.570 0.003 0.000 2.315 220 I HA 0.409 4.580 4.170 0.000 0.000 0.291 220 I C -0.104 176.015 176.117 0.002 0.000 1.006 220 I CA -0.349 60.952 61.300 0.002 0.000 1.265 220 I CB 1.061 39.063 38.000 0.004 0.000 1.387 220 I HN 0.218 nan 8.210 nan 0.000 0.475 221 L N 5.689 126.912 121.223 0.000 0.000 2.325 221 L HA 0.306 4.646 4.340 0.000 0.000 0.279 221 L C 1.301 178.171 176.870 0.001 0.000 1.054 221 L CA -0.402 54.438 54.840 -0.000 0.000 0.804 221 L CB 1.259 43.316 42.059 -0.002 0.000 1.200 221 L HN 0.517 nan 8.230 nan 0.000 0.436 222 E N 2.040 122.241 120.200 0.002 0.000 2.077 222 E HA -0.159 4.191 4.350 0.000 0.000 0.193 222 E C 0.410 177.010 176.600 0.001 0.000 0.989 222 E CA 1.269 57.670 56.400 0.002 0.000 0.800 222 E CB 0.206 29.907 29.700 0.003 0.000 0.746 222 E HN 0.564 nan 8.360 nan 0.000 0.452 223 N N -0.011 118.689 118.700 -0.000 0.000 2.372 223 N HA 0.053 4.793 4.740 0.000 0.000 0.285 223 N C 0.083 175.592 175.510 -0.002 0.000 1.008 223 N CA -0.191 52.858 53.050 -0.001 0.000 0.880 223 N CB 1.278 39.764 38.487 -0.001 0.000 1.239 223 N HN 0.029 nan 8.380 nan 0.000 0.484 224 K N 2.231 122.630 120.400 -0.003 0.000 2.228 224 K HA -0.203 4.117 4.320 0.000 0.000 0.205 224 K C 1.085 177.682 176.600 -0.005 0.000 1.045 224 K CA 1.488 57.772 56.287 -0.004 0.000 0.931 224 K CB 0.321 32.819 32.500 -0.005 0.000 0.727 224 K HN 0.669 nan 8.250 nan 0.000 0.458 225 E N 0.956 121.153 120.200 -0.005 0.000 2.023 225 E HA -0.095 4.255 4.350 0.000 0.000 0.195 225 E C -0.232 176.365 176.600 -0.005 0.000 0.964 225 E CA 0.606 57.003 56.400 -0.005 0.000 0.845 225 E CB -0.026 29.672 29.700 -0.005 0.000 0.813 225 E HN 0.371 nan 8.360 nan 0.000 0.476 226 D N 1.039 121.436 120.400 -0.004 0.000 2.383 226 D HA 0.001 4.641 4.640 0.000 0.000 0.252 226 D C -2.075 174.222 176.300 -0.004 0.000 1.166 226 D CA -1.528 52.469 54.000 -0.004 0.000 0.879 226 D CB 1.186 41.984 40.800 -0.003 0.000 1.164 226 D HN 0.014 nan 8.370 nan 0.000 0.462 227 P HA -0.016 nan 4.420 nan 0.000 0.245 227 P C 1.011 178.308 177.300 -0.005 0.000 1.212 227 P CA 0.344 63.440 63.100 -0.006 0.000 0.774 227 P CB 0.087 31.782 31.700 -0.008 0.000 0.999 228 S N -1.554 114.144 115.700 -0.003 0.000 2.524 228 S HA -0.002 4.468 4.470 0.000 0.000 0.216 228 S C 1.428 176.028 174.600 -0.000 0.000 0.987 228 S CA 0.275 58.474 58.200 -0.002 0.000 0.909 228 S CB -0.923 62.276 63.200 -0.001 0.000 0.781 228 S HN 0.167 nan 8.310 nan 0.000 0.521 229 S N 1.943 117.643 115.700 -0.000 0.000 2.602 229 S HA 0.348 4.818 4.470 0.000 0.000 0.246 229 S C 0.369 174.970 174.600 0.002 0.000 1.009 229 S CA -0.747 57.453 58.200 0.001 0.000 1.052 229 S CB -0.511 62.690 63.200 0.001 0.000 0.778 229 S HN 0.549 nan 8.310 nan 0.000 0.455 230 L N 2.405 123.629 121.223 0.002 0.000 2.462 230 L HA 0.374 4.714 4.340 0.000 0.000 0.272 230 L C -0.467 176.407 176.870 0.006 0.000 1.166 230 L CA 0.139 54.981 54.840 0.003 0.000 0.880 230 L CB 0.119 42.178 42.059 0.001 0.000 1.142 230 L HN 0.355 nan 8.230 nan 0.000 0.473 231 I N 6.421 126.995 120.570 0.007 0.000 2.396 231 I HA 0.021 4.191 4.170 0.000 0.000 0.289 231 I C 1.283 177.407 176.117 0.013 0.000 1.056 231 I CA 0.025 61.331 61.300 0.010 0.000 1.365 231 I CB 1.027 39.032 38.000 0.009 0.000 1.407 231 I HN 0.725 nan 8.210 nan 0.000 0.509 232 K N 5.099 125.509 120.400 0.016 0.000 2.007 232 K HA 0.017 4.337 4.320 0.000 0.000 0.206 232 K C 0.494 177.108 176.600 0.024 0.000 1.047 232 K CA 1.256 57.556 56.287 0.022 0.000 0.937 232 K CB 0.318 32.834 32.500 0.026 0.000 0.718 232 K HN 0.652 nan 8.250 nan 0.000 0.438 233 E N 0.085 120.299 120.200 0.023 0.000 2.308 233 E HA 0.425 4.775 4.350 0.000 0.000 0.275 233 E C -1.845 174.766 176.600 0.019 0.000 0.890 233 E CA -0.565 55.849 56.400 0.024 0.000 0.754 233 E CB 1.665 31.382 29.700 0.029 0.000 1.207 233 E HN 0.226 nan 8.360 nan 0.000 0.426 234 I N 2.690 123.270 120.570 0.017 0.000 3.004 234 I HA 0.295 4.466 4.170 0.000 0.000 0.305 234 I C -1.734 174.391 176.117 0.013 0.000 1.312 234 I CA -0.685 60.623 61.300 0.014 0.000 0.992 234 I CB 1.849 39.856 38.000 0.011 0.000 1.282 234 I HN 0.634 nan 8.210 nan 0.000 0.449 235 D N 4.982 125.389 120.400 0.012 0.000 2.487 235 D HA 0.348 4.988 4.640 0.000 0.000 0.262 235 D C 1.090 177.395 176.300 0.009 0.000 1.130 235 D CA -0.438 53.569 54.000 0.011 0.000 1.038 235 D CB 1.056 41.863 40.800 0.011 0.000 1.142 235 D HN 0.516 nan 8.370 nan 0.000 0.575 236 I N -0.479 120.096 120.570 0.008 0.000 2.118 236 I HA -0.301 3.869 4.170 0.000 0.000 0.241 236 I C 2.484 178.605 176.117 0.006 0.000 1.070 236 I CA 1.551 62.855 61.300 0.006 0.000 1.327 236 I CB -0.330 37.674 38.000 0.006 0.000 1.034 236 I HN 0.465 nan 8.210 nan 0.000 0.405 237 K N 0.885 121.289 120.400 0.006 0.000 2.103 237 K HA -0.165 4.155 4.320 0.000 0.000 0.207 237 K C 2.096 178.699 176.600 0.006 0.000 1.048 237 K CA 1.532 57.823 56.287 0.005 0.000 0.930 237 K CB -0.356 32.148 32.500 0.006 0.000 0.716 237 K HN 0.438 nan 8.250 nan 0.000 0.444 238 G N 0.517 109.320 108.800 0.006 0.000 2.453 238 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 238 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 238 G C 1.441 176.344 174.900 0.006 0.000 1.201 238 G CA 1.369 46.473 45.100 0.006 0.000 0.784 238 G HN 0.288 nan 8.290 nan 0.000 0.545 239 V N -1.034 118.883 119.914 0.006 0.000 2.667 239 V HA 0.119 4.239 4.120 0.000 0.000 0.252 239 V C 2.427 178.523 176.094 0.004 0.000 1.065 239 V CA 2.119 64.422 62.300 0.005 0.000 1.083 239 V CB -0.535 31.291 31.823 0.005 0.000 0.692 239 V HN 0.307 nan 8.190 nan 0.000 0.468 240 K N 0.560 120.963 120.400 0.004 0.000 2.097 240 K HA -0.127 4.193 4.320 0.000 0.000 0.206 240 K C 2.314 178.916 176.600 0.003 0.000 1.049 240 K CA 1.443 57.732 56.287 0.004 0.000 0.933 240 K CB -0.133 32.369 32.500 0.004 0.000 0.717 240 K HN 0.457 nan 8.250 nan 0.000 0.442 241 K N -0.007 120.395 120.400 0.004 0.000 2.097 241 K HA -0.080 4.240 4.320 0.000 0.000 0.205 241 K C 2.065 178.667 176.600 0.003 0.000 1.050 241 K CA 1.329 57.618 56.287 0.003 0.000 0.938 241 K CB -0.034 32.468 32.500 0.004 0.000 0.718 241 K HN 0.228 nan 8.250 nan 0.000 0.442 242 M N 0.386 119.988 119.600 0.003 0.000 2.279 242 M HA -0.140 4.340 4.480 0.000 0.000 0.264 242 M C 1.993 178.295 176.300 0.002 0.000 1.062 242 M CA 1.355 56.657 55.300 0.003 0.000 1.099 242 M CB -0.228 32.373 32.600 0.003 0.000 1.394 242 M HN 0.125 nan 8.290 nan 0.000 0.426 243 I N -0.412 120.160 120.570 0.003 0.000 2.233 243 I HA -0.252 3.918 4.170 0.000 0.000 0.243 243 I C 2.493 178.612 176.117 0.002 0.000 1.093 243 I CA 1.234 62.535 61.300 0.002 0.000 1.380 243 I CB -0.457 37.544 38.000 0.003 0.000 1.067 243 I HN 0.324 nan 8.210 nan 0.000 0.413 244 E N 0.961 121.162 120.200 0.002 0.000 2.110 244 E HA -0.250 4.100 4.350 0.000 0.000 0.193 244 E C 1.291 177.892 176.600 0.002 0.000 0.988 244 E CA 1.377 57.778 56.400 0.002 0.000 0.804 244 E CB 0.085 29.786 29.700 0.002 0.000 0.745 244 E HN 0.415 nan 8.360 nan 0.000 0.458 245 D N -1.120 119.281 120.400 0.002 0.000 2.347 245 D HA 0.002 4.642 4.640 0.000 0.000 0.215 245 D C 1.192 177.493 176.300 0.001 0.000 0.976 245 D CA 1.043 55.044 54.000 0.002 0.000 0.884 245 D CB 0.398 41.199 40.800 0.002 0.000 0.915 245 D HN 0.418 nan 8.370 nan 0.000 0.526 246 G N 1.141 109.942 108.800 0.001 0.000 2.159 246 G HA2 -0.373 3.587 3.960 0.000 0.000 0.256 246 G HA3 -0.373 3.587 3.960 0.000 0.000 0.256 246 G C 1.146 176.046 174.900 0.000 0.000 0.977 246 G CA 0.494 45.594 45.100 0.001 0.000 0.652 246 G HN 0.344 nan 8.290 nan 0.000 0.531 247 K N -0.764 119.637 120.400 0.001 0.000 2.283 247 K HA 0.266 4.586 4.320 0.000 0.000 0.202 247 K C 1.114 177.714 176.600 0.000 0.000 1.048 247 K CA 1.210 57.497 56.287 0.001 0.000 0.948 247 K CB 0.395 32.896 32.500 0.001 0.000 0.742 247 K HN 0.506 nan 8.250 nan 0.000 0.458 248 V N -0.117 119.797 119.914 0.000 0.000 2.555 248 V HA 0.701 4.821 4.120 0.000 0.000 0.302 248 V C -1.232 174.861 176.094 -0.001 0.000 1.038 248 V CA -0.460 61.840 62.300 -0.000 0.000 0.887 248 V CB 1.523 33.346 31.823 0.000 0.000 0.991 248 V HN 0.169 nan 8.190 nan 0.000 0.434 249 A N 4.347 127.165 122.820 -0.002 0.000 2.525 249 A HA 1.026 5.346 4.320 0.000 0.000 0.291 249 A C 0.672 178.253 177.584 -0.004 0.000 1.268 249 A CA 0.041 52.076 52.037 -0.002 0.000 0.712 249 A CB 0.796 19.794 19.000 -0.003 0.000 1.320 249 A HN 2.568 nan 8.150 nan 0.000 0.456 250 G N -0.506 108.292 108.800 -0.004 0.000 2.611 250 G HA2 0.031 3.991 3.960 0.000 0.000 0.301 250 G HA3 0.031 3.991 3.960 0.000 0.000 0.301 250 G C 1.287 176.183 174.900 -0.006 0.000 1.233 250 G CA 1.080 46.176 45.100 -0.007 0.000 0.993 250 G HN 2.192 nan 8.290 nan 0.000 0.553 251 G N -1.014 107.779 108.800 -0.012 0.000 2.679 251 G HA2 0.212 4.172 3.960 0.000 0.000 0.212 251 G HA3 0.212 4.172 3.960 0.000 0.000 0.212 251 G C 1.581 176.476 174.900 -0.008 0.000 1.137 251 G CA 1.821 46.914 45.100 -0.012 0.000 0.787 251 G HN 0.664 nan 8.290 nan 0.000 0.534 252 M N 0.307 119.903 119.600 -0.007 0.000 2.447 252 M HA 0.340 4.820 4.480 0.000 0.000 0.264 252 M C 2.062 178.361 176.300 -0.000 0.000 1.095 252 M CA 0.585 55.883 55.300 -0.004 0.000 1.125 252 M CB -0.266 32.331 32.600 -0.005 0.000 1.389 252 M HN 0.192 nan 8.290 nan 0.000 0.459 253 I N 0.503 121.073 120.570 0.000 0.000 2.202 253 I HA -0.185 3.985 4.170 0.000 0.000 0.242 253 I C -0.651 175.469 176.117 0.004 0.000 1.091 253 I CA 1.177 62.479 61.300 0.003 0.000 1.368 253 I CB -1.722 36.280 38.000 0.003 0.000 1.058 253 I HN 0.195 nan 8.210 nan 0.000 0.410 254 P HA -0.160 nan 4.420 nan 0.000 0.216 254 P C 1.419 178.723 177.300 0.007 0.000 1.150 254 P CA 1.464 64.569 63.100 0.009 0.000 0.837 254 P CB 0.002 31.710 31.700 0.013 0.000 0.786 255 K N -0.568 119.836 120.400 0.005 0.000 2.026 255 K HA -0.088 4.232 4.320 0.000 0.000 0.208 255 K C 1.968 178.570 176.600 0.005 0.000 1.048 255 K CA 1.269 57.559 56.287 0.005 0.000 0.929 255 K CB -0.882 31.620 32.500 0.003 0.000 0.713 255 K HN -0.061 nan 8.250 nan 0.000 0.439 256 V N 1.734 121.650 119.914 0.004 0.000 2.343 256 V HA -0.262 3.858 4.120 0.000 0.000 0.247 256 V C 2.024 178.120 176.094 0.004 0.000 1.051 256 V CA 1.696 63.998 62.300 0.004 0.000 1.036 256 V CB -0.344 31.481 31.823 0.003 0.000 0.654 256 V HN 0.296 nan 8.190 nan 0.000 0.451 257 K N -0.982 119.420 120.400 0.004 0.000 2.097 257 K HA -0.176 4.144 4.320 0.000 0.000 0.206 257 K C 2.211 178.813 176.600 0.003 0.000 1.049 257 K CA 1.703 57.992 56.287 0.003 0.000 0.933 257 K CB -0.420 32.083 32.500 0.004 0.000 0.717 257 K HN 0.450 nan 8.250 nan 0.000 0.442 258 C N 0.251 119.553 119.300 0.003 0.000 2.435 258 C HA -0.115 4.345 4.460 0.000 0.000 0.279 258 C C 2.884 177.875 174.990 0.002 0.000 1.321 258 C CA 0.198 59.218 59.018 0.003 0.000 1.752 258 C CB -0.784 26.959 27.740 0.004 0.000 1.959 258 C HN 0.600 nan 8.230 nan 0.000 0.500 259 C N 0.556 119.858 119.300 0.002 0.000 2.453 259 C HA -0.079 4.381 4.460 0.000 0.000 0.277 259 C C 2.461 177.452 174.990 0.002 0.000 1.262 259 C CA 0.877 59.896 59.018 0.002 0.000 1.718 259 C CB -1.293 26.448 27.740 0.003 0.000 2.031 259 C HN 0.575 nan 8.230 nan 0.000 0.480 260 I N 0.329 120.900 120.570 0.002 0.000 2.226 260 I HA -0.222 3.948 4.170 0.000 0.000 0.245 260 I C 2.850 178.968 176.117 0.001 0.000 1.100 260 I CA 1.498 62.800 61.300 0.002 0.000 1.374 260 I CB -0.520 37.482 38.000 0.002 0.000 1.057 260 I HN 0.292 nan 8.210 nan 0.000 0.413 261 R N 0.603 121.104 120.500 0.000 0.000 2.083 261 R HA -0.189 4.151 4.340 0.000 0.000 0.237 261 R C 2.623 178.923 176.300 -0.001 0.000 1.137 261 R CA 2.089 58.189 56.100 -0.001 0.000 0.951 261 R CB -0.217 30.082 30.300 -0.002 0.000 0.851 261 R HN 0.498 nan 8.270 nan 0.000 0.434 262 S N -0.088 115.611 115.700 -0.001 0.000 2.395 262 S HA -0.060 4.410 4.470 0.000 0.000 0.225 262 S C 1.928 176.527 174.600 -0.001 0.000 1.027 262 S CA 0.427 58.626 58.200 -0.002 0.000 0.965 262 S CB -0.196 63.003 63.200 -0.003 0.000 0.812 262 S HN 0.082 nan 8.310 nan 0.000 0.482 263 L N 2.603 123.826 121.223 0.000 0.000 2.012 263 L HA 0.062 4.402 4.340 0.000 0.000 0.210 263 L C 3.075 179.947 176.870 0.003 0.000 1.073 263 L CA 1.708 56.549 54.840 0.002 0.000 0.748 263 L CB -1.796 40.265 42.059 0.003 0.000 0.891 263 L HN 0.477 nan 8.230 nan 0.000 0.431 264 A N -1.552 121.269 122.820 0.002 0.000 2.024 264 A HA -0.242 4.078 4.320 0.000 0.000 0.220 264 A C 2.074 179.659 177.584 0.002 0.000 1.164 264 A CA 1.513 53.551 52.037 0.002 0.000 0.643 264 A CB -0.471 18.530 19.000 0.001 0.000 0.806 264 A HN 0.617 nan 8.150 nan 0.000 0.451 265 Q N -2.045 117.756 119.800 0.001 0.000 2.360 265 Q HA 0.298 4.638 4.340 0.000 0.000 0.202 265 Q C 1.023 177.024 176.000 0.003 0.000 0.915 265 Q CA 0.368 56.172 55.803 0.001 0.000 0.943 265 Q CB 0.300 29.037 28.738 -0.001 0.000 1.064 265 Q HN 0.847 nan 8.270 nan 0.000 0.511 266 G N -0.120 108.683 108.800 0.004 0.000 2.192 266 G HA2 -0.205 3.755 3.960 0.000 0.000 0.193 266 G HA3 -0.205 3.755 3.960 0.000 0.000 0.193 266 G C 0.132 175.036 174.900 0.007 0.000 0.999 266 G CA -0.282 44.822 45.100 0.006 0.000 0.659 266 G HN 0.169 nan 8.290 nan 0.000 0.503 267 V N 1.961 121.877 119.914 0.003 0.000 2.585 267 V HA 0.189 4.309 4.120 0.000 0.000 0.296 267 V C 1.834 177.930 176.094 0.002 0.000 1.035 267 V CA 1.204 63.504 62.300 0.000 0.000 1.084 267 V CB 1.544 33.365 31.823 -0.004 0.000 0.953 267 V HN 0.388 nan 8.190 nan 0.000 0.483 268 K N 2.269 122.671 120.400 0.002 0.000 2.031 268 K HA -0.024 4.296 4.320 0.000 0.000 0.205 268 K C 0.771 177.375 176.600 0.006 0.000 1.049 268 K CA 1.489 57.783 56.287 0.011 0.000 0.939 268 K CB 0.219 32.735 32.500 0.027 0.000 0.717 268 K HN 0.920 nan 8.250 nan 0.000 0.438 269 T N -2.187 112.360 114.554 -0.012 0.000 2.906 269 T HA 0.721 5.071 4.350 0.000 0.000 0.295 269 T C -1.194 173.492 174.700 -0.023 0.000 1.061 269 T CA -1.072 61.020 62.100 -0.014 0.000 1.000 269 T CB 2.112 70.968 68.868 -0.021 0.000 1.103 269 T HN 0.104 nan 8.240 nan 0.000 0.486 270 A N 1.650 124.463 122.820 -0.012 0.000 2.353 270 A HA 0.752 5.072 4.320 0.000 0.000 0.299 270 A C -0.313 177.268 177.584 -0.005 0.000 1.089 270 A CA -0.801 51.230 52.037 -0.011 0.000 0.736 270 A CB 1.372 20.370 19.000 -0.004 0.000 1.195 270 A HN 0.821 nan 8.150 nan 0.000 0.447 271 S N 1.816 117.512 115.700 -0.006 0.000 2.473 271 S HA 0.630 5.100 4.470 0.000 0.000 0.307 271 S C -0.454 174.151 174.600 0.008 0.000 1.094 271 S CA -0.312 57.889 58.200 0.003 0.000 1.070 271 S CB 0.987 64.188 63.200 0.002 0.000 1.019 271 S HN 0.568 nan 8.310 nan 0.000 0.480 272 I N 4.582 125.158 120.570 0.010 0.000 2.330 272 I HA 0.508 4.678 4.170 0.000 0.000 0.289 272 I C -0.175 175.950 176.117 0.014 0.000 1.001 272 I CA -0.527 60.780 61.300 0.012 0.000 1.193 272 I CB 0.697 38.702 38.000 0.008 0.000 1.345 272 I HN 0.610 nan 8.210 nan 0.000 0.461 273 I N 1.688 122.269 120.570 0.018 0.000 3.042 273 I HA 0.573 4.743 4.170 0.000 0.000 0.310 273 I C -0.871 175.257 176.117 0.018 0.000 1.117 273 I CA -0.872 60.440 61.300 0.020 0.000 1.003 273 I CB 2.235 40.253 38.000 0.031 0.000 1.228 273 I HN 0.247 nan 8.210 nan 0.000 0.443 274 D N 2.936 123.342 120.400 0.011 0.000 2.402 274 D HA 0.280 4.920 4.640 0.000 0.000 0.235 274 D C 1.195 177.504 176.300 0.015 0.000 1.226 274 D CA 0.135 54.137 54.000 0.004 0.000 0.918 274 D CB 1.375 42.168 40.800 -0.011 0.000 1.043 274 D HN 0.798 nan 8.370 nan 0.000 0.506 275 G N 3.509 112.323 108.800 0.023 0.000 2.498 275 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 275 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 275 G C 1.474 176.392 174.900 0.030 0.000 1.119 275 G CA 0.168 45.293 45.100 0.042 0.000 0.766 275 G HN 0.455 nan 8.290 nan 0.000 0.552 276 R N -0.505 120.001 120.500 0.010 0.000 2.235 276 R HA 0.058 4.398 4.340 0.000 0.000 0.213 276 R C 1.222 177.522 176.300 0.000 0.000 1.059 276 R CA 0.067 56.169 56.100 0.002 0.000 0.997 276 R CB -0.004 30.292 30.300 -0.007 0.000 0.884 276 R HN 0.158 nan 8.270 nan 0.000 0.462 277 R N 1.918 122.417 120.500 -0.002 0.000 2.340 277 R HA 0.015 4.355 4.340 0.000 0.000 0.300 277 R C -0.314 175.997 176.300 0.018 0.000 1.069 277 R CA -0.160 55.934 56.100 -0.009 0.000 0.984 277 R CB 0.642 30.912 30.300 -0.049 0.000 1.003 277 R HN -0.082 nan 8.270 nan 0.000 0.459 278 Q N 3.166 122.983 119.800 0.028 0.000 2.283 278 Q HA -0.062 4.278 4.340 0.000 0.000 0.301 278 Q C -0.323 175.773 176.000 0.159 0.000 1.063 278 Q CA 0.953 56.772 55.803 0.027 0.000 0.952 278 Q CB 0.110 28.897 28.738 0.083 0.000 1.166 278 Q HN 0.884 nan 8.270 nan 0.000 0.381 279 H N -0.510 118.623 119.070 0.106 0.000 2.820 279 H HA -0.215 4.341 4.556 0.000 0.000 0.295 279 H C 1.319 176.768 175.328 0.202 0.000 1.187 279 H CA 0.686 56.807 56.048 0.122 0.000 1.144 279 H CB -1.468 28.351 29.762 0.094 0.000 1.354 279 H HN 0.770 nan 8.280 nan 0.000 0.395 280 S N -0.392 115.437 115.700 0.215 0.000 2.383 280 S HA -0.239 4.231 4.470 0.000 0.000 0.229 280 S C 2.083 176.782 174.600 0.166 0.000 1.030 280 S CA 1.413 59.719 58.200 0.176 0.000 1.002 280 S CB -0.122 63.128 63.200 0.084 0.000 0.829 280 S HN 0.368 nan 8.310 nan 0.000 0.467 281 L N 1.406 122.703 121.223 0.124 0.000 2.017 281 L HA 0.089 4.429 4.340 0.000 0.000 0.208 281 L C 2.411 179.333 176.870 0.086 0.000 1.073 281 L CA 1.592 56.484 54.840 0.087 0.000 0.745 281 L CB -0.825 41.269 42.059 0.058 0.000 0.894 281 L HN 0.369 nan 8.230 nan 0.000 0.432 282 L N -1.314 119.965 121.223 0.094 0.000 2.083 282 L HA -0.267 4.073 4.340 0.000 0.000 0.209 282 L C 2.538 179.399 176.870 -0.016 0.000 1.083 282 L CA 1.607 56.461 54.840 0.024 0.000 0.752 282 L CB -0.612 41.434 42.059 -0.022 0.000 0.899 282 L HN 0.439 nan 8.230 nan 0.000 0.433 283 H N -0.936 118.153 119.070 0.031 0.000 2.353 283 H HA -0.229 4.327 4.556 0.000 0.000 0.300 283 H C 2.159 177.498 175.328 0.018 0.000 1.090 283 H CA 1.765 57.819 56.048 0.011 0.000 1.327 283 H CB 0.199 29.976 29.762 0.025 0.000 1.383 283 H HN 0.214 nan 8.280 nan 0.000 0.508 284 E N 0.657 120.950 120.200 0.155 0.000 2.110 284 E HA -0.109 4.241 4.350 0.000 0.000 0.193 284 E C 1.802 178.457 176.600 0.092 0.000 0.988 284 E CA 1.322 57.782 56.400 0.101 0.000 0.804 284 E CB -0.184 29.557 29.700 0.068 0.000 0.745 284 E HN 0.549 nan 8.360 nan 0.000 0.458 285 I N -0.587 120.034 120.570 0.085 0.000 2.731 285 I HA -0.024 4.146 4.170 0.000 0.000 0.260 285 I C 1.571 177.811 176.117 0.205 0.000 1.138 285 I CA 0.402 61.777 61.300 0.125 0.000 1.461 285 I CB 0.041 38.091 38.000 0.083 0.000 1.128 285 I HN 0.108 nan 8.210 nan 0.000 0.438 286 M N 0.364 120.005 119.600 0.069 0.000 2.431 286 M HA 0.190 4.670 4.480 0.000 0.000 0.237 286 M C 0.568 176.635 176.300 -0.388 0.000 1.130 286 M CA 0.249 55.505 55.300 -0.074 0.000 1.002 286 M CB -0.583 31.922 32.600 -0.159 0.000 1.524 286 M HN 0.191 nan 8.290 nan 0.000 0.482 287 S N -1.525 114.103 115.700 -0.120 0.000 2.599 287 S HA 0.434 4.904 4.470 0.000 0.000 0.287 287 S C 0.182 174.882 174.600 0.167 0.000 1.105 287 S CA -0.758 57.374 58.200 -0.115 0.000 0.899 287 S CB 2.292 65.456 63.200 -0.061 0.000 1.100 287 S HN 0.073 nan 8.310 nan 0.000 0.482 288 D N 0.825 121.361 120.400 0.228 0.000 2.224 288 D HA -0.019 4.621 4.640 0.000 0.000 0.205 288 D C 1.503 177.887 176.300 0.140 0.000 0.965 288 D CA 1.120 55.255 54.000 0.224 0.000 0.852 288 D CB -0.019 40.908 40.800 0.212 0.000 0.947 288 D HN 0.769 nan 8.370 nan 0.000 0.494 289 E N 0.550 120.816 120.200 0.110 0.000 2.107 289 E HA 0.059 4.409 4.350 0.000 0.000 0.191 289 E C 1.028 177.676 176.600 0.080 0.000 0.982 289 E CA 1.043 57.492 56.400 0.083 0.000 0.809 289 E CB -0.016 29.726 29.700 0.069 0.000 0.756 289 E HN 0.226 nan 8.360 nan 0.000 0.459 290 G N -0.845 108.013 108.800 0.097 0.000 2.681 290 G HA2 -0.033 3.927 3.960 0.000 0.000 0.220 290 G HA3 -0.033 3.927 3.960 0.000 0.000 0.220 290 G C 0.219 175.165 174.900 0.076 0.000 1.353 290 G CA 0.020 45.174 45.100 0.090 0.000 0.872 290 G HN 0.852 nan 8.290 nan 0.000 0.557 291 A N -0.705 122.150 122.820 0.058 0.000 2.605 291 A HA 0.879 5.199 4.320 0.000 0.000 0.292 291 A C 1.221 178.813 177.584 0.013 0.000 1.055 291 A CA 1.449 53.502 52.037 0.027 0.000 0.969 291 A CB -0.151 18.881 19.000 0.052 0.000 1.236 291 A HN 2.735 nan 8.150 nan 0.000 0.534 292 G N -1.036 107.775 108.800 0.018 0.000 2.564 292 G HA2 0.358 4.318 3.960 0.000 0.000 0.139 292 G HA3 0.358 4.318 3.960 0.000 0.000 0.139 292 G C -0.876 174.034 174.900 0.017 0.000 1.147 292 G CA 0.240 45.348 45.100 0.013 0.000 1.031 292 G HN 0.279 nan 8.290 nan 0.000 0.482 293 T N 1.617 116.180 114.554 0.015 0.000 2.749 293 T HA 0.573 4.923 4.350 0.000 0.000 0.287 293 T C 0.054 174.764 174.700 0.016 0.000 0.970 293 T CA -0.022 62.087 62.100 0.015 0.000 0.980 293 T CB 1.236 70.110 68.868 0.011 0.000 0.924 293 T HN 0.569 nan 8.240 nan 0.000 0.456 294 M N 5.115 124.727 119.600 0.020 0.000 2.157 294 M HA 0.508 4.988 4.480 0.000 0.000 0.354 294 M C -1.271 175.038 176.300 0.016 0.000 1.170 294 M CA -0.562 54.750 55.300 0.019 0.000 1.060 294 M CB 0.240 32.856 32.600 0.027 0.000 1.615 294 M HN 0.539 nan 8.290 nan 0.000 0.460 295 I N 4.896 125.473 120.570 0.011 0.000 2.339 295 I HA 0.357 4.527 4.170 0.000 0.000 0.290 295 I C 0.198 176.322 176.117 0.011 0.000 0.994 295 I CA -0.724 60.583 61.300 0.011 0.000 1.191 295 I CB 1.624 39.629 38.000 0.008 0.000 1.343 295 I HN 0.662 nan 8.210 nan 0.000 0.458 296 T N 2.044 116.606 114.554 0.014 0.000 2.929 296 T HA 0.645 4.995 4.350 0.000 0.000 0.284 296 T C 0.421 175.129 174.700 0.013 0.000 1.014 296 T CA -0.748 61.361 62.100 0.016 0.000 1.051 296 T CB 1.841 70.722 68.868 0.021 0.000 1.028 296 T HN 0.651 nan 8.240 nan 0.000 0.485 297 G N 0.000 108.808 108.800 0.013 0.000 5.446 297 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 297 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 297 G CA 0.000 45.107 45.100 0.011 0.000 0.502 297 G HN 0.000 nan 8.290 nan 0.000 0.925