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 3fiw_1_D DATA FIRST_RESID 5 DATA SEQUENCE NRETVITEAL DLLDEVGLDG VSTRRLAKRL GVEQPSLYWY FRTKRDLLTA DATA SEQUENCE XAQAAXAPHA AEPLPEPGED WHGWFLRNTR SFRRTLLARR DGARLHAGSR DATA SEQUENCE PTADLDRVRR KXDFLVASGV PERHAQXAXL AAGRFTVGCV LEEQAEXXXX DATA SEQUENCE XXXXXXXXXX XIDHESAFEA GLALITDGLV RHVD 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.283 175.510 -0.379 0.000 1.280 5 N CA 0.000 53.011 53.050 -0.066 0.000 0.885 5 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 6 R N 0.425 120.819 120.500 -0.176 0.000 2.167 6 R HA 0.180 4.520 4.340 -0.000 0.000 0.195 6 R C 1.228 177.498 176.300 -0.050 0.000 1.027 6 R CA 0.625 56.603 56.100 -0.203 0.000 1.114 6 R CB -0.041 30.247 30.300 -0.019 0.000 1.075 6 R HN 0.589 nan 8.270 nan 0.000 0.538 7 E N -0.217 119.980 120.200 -0.004 0.000 2.136 7 E HA -0.218 4.132 4.350 -0.000 0.000 0.202 7 E C 1.584 178.183 176.600 -0.002 0.000 1.019 7 E CA 2.407 58.816 56.400 0.015 0.000 0.819 7 E CB -0.084 29.625 29.700 0.014 0.000 0.739 7 E HN 0.292 nan 8.360 nan 0.000 0.458 8 T N 0.128 114.661 114.554 -0.036 0.000 2.851 8 T HA -0.064 4.285 4.350 -0.000 0.000 0.262 8 T C 2.072 176.744 174.700 -0.047 0.000 1.043 8 T CA 0.777 62.853 62.100 -0.039 0.000 1.140 8 T CB -0.173 68.669 68.868 -0.044 0.000 0.872 8 T HN -0.037 nan 8.240 nan 0.000 0.446 9 V N 1.638 121.499 119.914 -0.089 0.000 2.282 9 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 9 V C 2.355 178.462 176.094 0.020 0.000 1.057 9 V CA 1.699 63.972 62.300 -0.045 0.000 1.032 9 V CB -0.585 31.184 31.823 -0.090 0.000 0.645 9 V HN 0.471 nan 8.190 nan 0.000 0.447 10 I N -0.653 119.947 120.570 0.049 0.000 2.252 10 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 10 I C 2.544 178.654 176.117 -0.012 0.000 1.102 10 I CA 1.700 63.009 61.300 0.014 0.000 1.385 10 I CB -0.633 37.395 38.000 0.045 0.000 1.064 10 I HN 0.282 nan 8.210 nan 0.000 0.414 11 T N 0.244 114.795 114.554 -0.005 0.000 2.665 11 T HA -0.200 4.149 4.350 -0.000 0.000 0.268 11 T C 1.861 176.551 174.700 -0.016 0.000 1.035 11 T CA 1.391 63.486 62.100 -0.009 0.000 1.151 11 T CB -0.191 68.673 68.868 -0.007 0.000 0.862 11 T HN 0.270 nan 8.240 nan 0.000 0.438 12 E N 0.922 121.111 120.200 -0.018 0.000 2.077 12 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 12 E C 2.546 179.131 176.600 -0.024 0.000 0.989 12 E CA 1.171 57.559 56.400 -0.019 0.000 0.800 12 E CB -0.585 29.103 29.700 -0.019 0.000 0.746 12 E HN 0.508 nan 8.360 nan 0.000 0.452 13 A N 0.920 123.721 122.820 -0.032 0.000 1.902 13 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 13 A C 2.396 179.951 177.584 -0.048 0.000 1.181 13 A CA 1.188 53.196 52.037 -0.049 0.000 0.623 13 A CB -0.657 18.294 19.000 -0.082 0.000 0.818 13 A HN 0.200 nan 8.150 nan 0.000 0.443 14 L N -0.651 120.548 121.223 -0.040 0.000 2.109 14 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 14 L C 2.016 178.869 176.870 -0.028 0.000 1.086 14 L CA 1.130 55.949 54.840 -0.034 0.000 0.760 14 L CB -0.606 41.437 42.059 -0.027 0.000 0.910 14 L HN 0.290 nan 8.230 nan 0.000 0.437 15 D N 0.215 120.600 120.400 -0.024 0.000 2.123 15 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 15 D C 2.069 178.356 176.300 -0.022 0.000 0.992 15 D CA 1.084 55.071 54.000 -0.021 0.000 0.833 15 D CB -0.231 40.559 40.800 -0.017 0.000 0.954 15 D HN 0.126 nan 8.370 nan 0.000 0.455 16 L N 0.773 121.982 121.223 -0.024 0.000 2.042 16 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 16 L C 2.117 178.971 176.870 -0.026 0.000 1.076 16 L CA 1.339 56.164 54.840 -0.025 0.000 0.749 16 L CB -0.787 41.255 42.059 -0.028 0.000 0.893 16 L HN 0.033 nan 8.230 nan 0.000 0.432 17 L N -0.431 120.773 121.223 -0.031 0.000 1.994 17 L HA -0.207 4.132 4.340 -0.000 0.000 0.208 17 L C 2.130 178.983 176.870 -0.028 0.000 1.071 17 L CA 2.034 56.855 54.840 -0.031 0.000 0.745 17 L CB -1.177 40.860 42.059 -0.035 0.000 0.892 17 L HN 0.298 nan 8.230 nan 0.000 0.431 18 D N -0.038 120.346 120.400 -0.027 0.000 2.126 18 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 18 D C 2.116 178.402 176.300 -0.023 0.000 1.001 18 D CA 1.968 55.952 54.000 -0.026 0.000 0.841 18 D CB -0.101 40.684 40.800 -0.024 0.000 0.949 18 D HN 0.558 nan 8.370 nan 0.000 0.446 19 E N -0.415 119.773 120.200 -0.021 0.000 2.077 19 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 19 E C 2.066 178.656 176.600 -0.017 0.000 0.989 19 E CA 1.364 57.753 56.400 -0.018 0.000 0.800 19 E CB 0.203 29.893 29.700 -0.016 0.000 0.746 19 E HN 0.328 nan 8.360 nan 0.000 0.452 20 V N -3.737 116.166 119.914 -0.019 0.000 3.556 20 V HA 0.455 4.575 4.120 -0.000 0.000 0.287 20 V C 0.657 176.740 176.094 -0.019 0.000 1.422 20 V CA 0.164 62.453 62.300 -0.017 0.000 1.038 20 V CB 0.074 31.888 31.823 -0.016 0.000 0.850 20 V HN 0.242 nan 8.190 nan 0.000 0.437 21 G N 0.559 109.346 108.800 -0.022 0.000 2.758 21 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 21 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 21 G C -0.225 174.660 174.900 -0.025 0.000 1.389 21 G CA -0.063 45.023 45.100 -0.024 0.000 0.845 21 G HN 0.726 nan 8.290 nan 0.000 0.572 22 L N 0.200 121.407 121.223 -0.025 0.000 2.083 22 L HA 0.068 4.408 4.340 -0.000 0.000 0.209 22 L C 2.379 179.236 176.870 -0.023 0.000 1.083 22 L CA 2.922 57.746 54.840 -0.027 0.000 0.752 22 L CB -0.488 41.556 42.059 -0.026 0.000 0.899 22 L HN 0.645 nan 8.230 nan 0.000 0.433 23 D N -0.671 119.718 120.400 -0.019 0.000 2.264 23 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 23 D C 1.945 178.237 176.300 -0.014 0.000 0.966 23 D CA 1.241 55.232 54.000 -0.015 0.000 0.864 23 D CB -0.174 40.619 40.800 -0.012 0.000 0.933 23 D HN 0.525 nan 8.370 nan 0.000 0.499 24 G N 0.228 109.019 108.800 -0.016 0.000 2.985 24 G HA2 0.074 4.034 3.960 -0.000 0.000 0.209 24 G HA3 0.074 4.034 3.960 -0.000 0.000 0.209 24 G C 0.627 175.517 174.900 -0.018 0.000 1.165 24 G CA -0.150 44.941 45.100 -0.014 0.000 0.776 24 G HN 0.094 nan 8.290 nan 0.000 0.541 25 V N 2.189 122.089 119.914 -0.024 0.000 2.427 25 V HA 0.487 4.607 4.120 -0.000 0.000 0.268 25 V C 0.241 176.317 176.094 -0.029 0.000 1.046 25 V CA -0.121 62.159 62.300 -0.032 0.000 0.970 25 V CB 0.394 32.190 31.823 -0.044 0.000 1.001 25 V HN 0.419 nan 8.190 nan 0.000 0.476 26 S N 1.879 117.562 115.700 -0.028 0.000 2.579 26 S HA 0.387 4.857 4.470 -0.000 0.000 0.272 26 S C 0.807 175.388 174.600 -0.033 0.000 1.141 26 S CA -0.027 58.161 58.200 -0.019 0.000 0.843 26 S CB 1.805 65.004 63.200 -0.002 0.000 1.122 26 S HN 0.684 nan 8.310 nan 0.000 0.468 27 T N -0.123 114.409 114.554 -0.037 0.000 2.788 27 T HA -0.098 4.251 4.350 -0.000 0.000 0.268 27 T C 1.754 176.411 174.700 -0.071 0.000 1.044 27 T CA 1.170 63.212 62.100 -0.097 0.000 1.139 27 T CB -0.434 68.323 68.868 -0.186 0.000 0.867 27 T HN 0.687 nan 8.240 nan 0.000 0.454 28 R N 1.259 121.750 120.500 -0.014 0.000 2.061 28 R HA 0.009 4.349 4.340 -0.000 0.000 0.230 28 R C 2.743 179.043 176.300 -0.001 0.000 1.140 28 R CA 1.217 57.322 56.100 0.009 0.000 0.940 28 R CB -0.318 30.001 30.300 0.032 0.000 0.839 28 R HN 0.313 nan 8.270 nan 0.000 0.429 29 R N 0.304 120.802 120.500 -0.004 0.000 2.103 29 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 29 R C 2.360 178.653 176.300 -0.012 0.000 1.142 29 R CA 1.752 57.848 56.100 -0.007 0.000 0.960 29 R CB -0.360 29.935 30.300 -0.008 0.000 0.858 29 R HN 0.266 nan 8.270 nan 0.000 0.439 30 L N 0.139 121.349 121.223 -0.021 0.000 2.156 30 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 30 L C 2.087 178.950 176.870 -0.012 0.000 1.095 30 L CA 1.874 56.701 54.840 -0.021 0.000 0.770 30 L CB -0.516 41.524 42.059 -0.032 0.000 0.914 30 L HN 0.198 nan 8.230 nan 0.000 0.439 31 A N -0.426 122.385 122.820 -0.014 0.000 1.858 31 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 31 A C 2.314 179.903 177.584 0.008 0.000 1.190 31 A CA 1.901 53.938 52.037 0.000 0.000 0.617 31 A CB -0.507 18.494 19.000 0.001 0.000 0.827 31 A HN 0.447 nan 8.150 nan 0.000 0.443 32 K N -0.847 119.557 120.400 0.006 0.000 1.988 32 K HA -0.245 4.075 4.320 -0.000 0.000 0.221 32 K C 2.400 179.002 176.600 0.004 0.000 1.053 32 K CA 2.047 58.338 56.287 0.007 0.000 0.959 32 K CB -0.294 32.209 32.500 0.005 0.000 0.728 32 K HN 0.437 nan 8.250 nan 0.000 0.447 33 R N 0.965 121.464 120.500 -0.001 0.000 2.119 33 R HA -0.175 4.165 4.340 -0.000 0.000 0.246 33 R C 2.044 178.343 176.300 -0.001 0.000 1.146 33 R CA 1.654 57.752 56.100 -0.003 0.000 0.962 33 R CB -0.320 29.975 30.300 -0.008 0.000 0.863 33 R HN 0.212 nan 8.270 nan 0.000 0.442 34 L N -0.105 121.119 121.223 0.001 0.000 2.552 34 L HA 0.117 4.457 4.340 -0.000 0.000 0.227 34 L C 0.912 177.787 176.870 0.009 0.000 1.146 34 L CA 0.474 55.316 54.840 0.003 0.000 0.858 34 L CB -0.064 41.999 42.059 0.006 0.000 0.969 34 L HN 0.551 nan 8.230 nan 0.000 0.451 35 G N 1.004 109.810 108.800 0.009 0.000 2.351 35 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.297 35 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.297 35 G C -0.425 174.484 174.900 0.016 0.000 1.054 35 G CA 0.272 45.379 45.100 0.011 0.000 1.123 35 G HN 0.151 nan 8.290 nan 0.000 0.512 36 V N -0.502 119.425 119.914 0.022 0.000 3.000 36 V HA 0.478 4.598 4.120 -0.000 0.000 0.300 36 V C -0.175 175.941 176.094 0.037 0.000 1.251 36 V CA -1.083 61.236 62.300 0.031 0.000 0.972 36 V CB 2.130 33.978 31.823 0.043 0.000 1.065 36 V HN 0.474 nan 8.190 nan 0.000 0.431 37 E N 2.002 122.227 120.200 0.042 0.000 2.376 37 E HA 0.150 4.500 4.350 -0.000 0.000 0.266 37 E C 0.951 177.598 176.600 0.079 0.000 1.009 37 E CA 0.588 57.020 56.400 0.053 0.000 0.902 37 E CB 1.112 30.840 29.700 0.045 0.000 0.972 37 E HN 0.615 nan 8.360 nan 0.000 0.439 38 Q N 4.496 124.352 119.800 0.093 0.000 2.156 38 Q HA -0.206 4.134 4.340 -0.000 0.000 0.211 38 Q C -0.854 175.282 176.000 0.228 0.000 0.995 38 Q CA 2.130 58.005 55.803 0.120 0.000 0.877 38 Q CB -0.591 28.251 28.738 0.173 0.000 0.920 38 Q HN 0.493 nan 8.270 nan 0.000 0.416 39 P HA -0.147 nan 4.420 nan 0.000 0.218 39 P C 0.919 178.355 177.300 0.225 0.000 1.146 39 P CA 1.469 64.733 63.100 0.273 0.000 0.820 39 P CB -0.019 31.770 31.700 0.148 0.000 0.778 40 S N -1.674 114.117 115.700 0.153 0.000 2.489 40 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 40 S C 1.556 176.321 174.600 0.276 0.000 0.995 40 S CA 0.334 58.617 58.200 0.138 0.000 0.934 40 S CB -0.581 62.672 63.200 0.088 0.000 0.771 40 S HN 0.044 nan 8.310 nan 0.000 0.522 41 L N -0.153 121.211 121.223 0.235 0.000 2.145 41 L HA 0.238 4.578 4.340 -0.000 0.000 0.201 41 L C 1.531 178.542 176.870 0.234 0.000 1.075 41 L CA 1.572 56.556 54.840 0.240 0.000 0.773 41 L CB -0.747 41.331 42.059 0.032 0.000 0.936 41 L HN 0.186 nan 8.230 nan 0.000 0.451 42 Y N -1.052 119.389 120.300 0.234 0.000 2.384 42 Y HA -0.321 4.229 4.550 -0.000 0.000 0.289 42 Y C 2.311 178.299 175.900 0.146 0.000 1.152 42 Y CA 1.668 59.878 58.100 0.183 0.000 1.258 42 Y CB -0.721 37.826 38.460 0.144 0.000 0.979 42 Y HN 0.394 nan 8.280 nan 0.000 0.549 43 W N -0.520 120.818 121.300 0.064 0.000 2.338 43 W HA -0.323 4.337 4.660 -0.000 0.000 0.304 43 W C 1.158 177.495 176.519 -0.304 0.000 1.212 43 W CA 1.952 59.200 57.345 -0.162 0.000 1.264 43 W CB -0.523 28.745 29.460 -0.320 0.000 1.142 43 W HN 0.192 nan 8.180 nan 0.000 0.512 44 Y N -1.275 118.932 120.300 -0.155 0.000 2.269 44 Y HA 0.030 4.580 4.550 -0.000 0.000 0.294 44 Y C 0.400 175.735 175.900 -0.942 0.000 1.120 44 Y CA 1.077 58.804 58.100 -0.622 0.000 1.159 44 Y CB -0.592 37.405 38.460 -0.773 0.000 1.024 44 Y HN -0.349 nan 8.280 nan 0.000 0.532 45 F N 0.380 120.429 119.950 0.165 0.000 2.536 45 F HA 0.410 4.937 4.527 -0.000 0.000 0.322 45 F C 0.903 176.797 175.800 0.157 0.000 1.144 45 F CA -1.523 56.537 58.000 0.100 0.000 0.924 45 F CB 1.104 40.147 39.000 0.072 0.000 1.181 45 F HN -0.218 nan 8.300 nan 0.000 0.438 46 R N 0.162 120.822 120.500 0.267 0.000 2.236 46 R HA 0.053 4.393 4.340 -0.000 0.000 0.208 46 R C -0.065 176.429 176.300 0.323 0.000 1.036 46 R CA 1.084 57.345 56.100 0.269 0.000 1.001 46 R CB -0.369 29.988 30.300 0.094 0.000 0.896 46 R HN 0.687 nan 8.270 nan 0.000 0.464 47 T N -3.582 111.142 114.554 0.284 0.000 2.883 47 T HA 0.275 4.625 4.350 -0.000 0.000 0.296 47 T C 0.465 175.278 174.700 0.189 0.000 1.117 47 T CA -1.013 61.228 62.100 0.236 0.000 1.006 47 T CB 2.586 71.531 68.868 0.128 0.000 1.191 47 T HN -0.069 nan 8.240 nan 0.000 0.508 48 K N 0.041 120.525 120.400 0.140 0.000 2.152 48 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 48 K C 2.279 178.883 176.600 0.005 0.000 1.048 48 K CA 0.949 57.264 56.287 0.048 0.000 0.933 48 K CB -0.120 32.404 32.500 0.039 0.000 0.721 48 K HN 0.638 nan 8.250 nan 0.000 0.447 49 R N 0.737 121.255 120.500 0.030 0.000 2.081 49 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 49 R C 1.246 177.546 176.300 -0.001 0.000 1.131 49 R CA 1.887 57.992 56.100 0.009 0.000 0.960 49 R CB -0.065 30.247 30.300 0.020 0.000 0.856 49 R HN 0.256 nan 8.270 nan 0.000 0.436 50 D N 0.702 121.125 120.400 0.038 0.000 2.219 50 D HA -0.155 4.485 4.640 -0.000 0.000 0.205 50 D C 1.883 178.133 176.300 -0.083 0.000 0.970 50 D CA 0.674 54.710 54.000 0.061 0.000 0.851 50 D CB -0.022 40.890 40.800 0.187 0.000 0.943 50 D HN 0.236 nan 8.370 nan 0.000 0.488 51 L N 0.641 121.721 121.223 -0.239 0.000 2.072 51 L HA -0.044 4.295 4.340 -0.000 0.000 0.205 51 L C 2.147 178.761 176.870 -0.426 0.000 1.079 51 L CA 1.205 55.628 54.840 -0.695 0.000 0.752 51 L CB -0.426 41.326 42.059 -0.511 0.000 0.906 51 L HN -0.080 nan 8.230 nan 0.000 0.436 52 L N -0.900 120.194 121.223 -0.215 0.000 2.083 52 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 52 L C 2.380 179.185 176.870 -0.108 0.000 1.083 52 L CA 1.589 56.347 54.840 -0.137 0.000 0.752 52 L CB -1.009 41.001 42.059 -0.082 0.000 0.899 52 L HN 0.302 nan 8.230 nan 0.000 0.433 53 T N 0.050 114.549 114.554 -0.092 0.000 2.708 53 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 53 T C 1.159 175.830 174.700 -0.048 0.000 1.037 53 T CA 0.929 62.998 62.100 -0.052 0.000 1.146 53 T CB -0.176 68.682 68.868 -0.016 0.000 0.865 53 T HN 0.416 nan 8.240 nan 0.000 0.435 57 Q N 1.075 120.898 119.800 0.039 0.000 2.016 57 Q HA 0.107 4.447 4.340 -0.000 0.000 0.200 57 Q C 2.047 178.085 176.000 0.063 0.000 0.978 57 Q CA 2.938 58.776 55.803 0.058 0.000 0.833 57 Q CB -0.499 28.266 28.738 0.044 0.000 0.895 57 Q HN 0.840 nan 8.270 nan 0.000 0.427 58 A N 0.356 123.202 122.820 0.043 0.000 1.972 58 A HA 0.222 4.542 4.320 -0.000 0.000 0.219 58 A C 1.364 178.973 177.584 0.042 0.000 1.169 58 A CA 1.013 53.074 52.037 0.040 0.000 0.635 58 A CB -1.116 17.900 19.000 0.026 0.000 0.810 58 A HN 0.502 nan 8.150 nan 0.000 0.446 62 P HA -0.166 nan 4.420 nan 0.000 0.215 62 P C 1.427 178.788 177.300 0.102 0.000 1.157 62 P CA 1.590 64.731 63.100 0.068 0.000 0.868 62 P CB -0.282 31.451 31.700 0.056 0.000 0.788 63 H N -0.309 118.786 119.070 0.043 0.000 2.389 63 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 63 H C 1.700 177.063 175.328 0.059 0.000 1.081 63 H CA 1.314 57.398 56.048 0.060 0.000 1.345 63 H CB -0.132 29.701 29.762 0.118 0.000 1.393 63 H HN -0.021 nan 8.280 nan 0.000 0.520 64 A N 0.551 123.393 122.820 0.036 0.000 2.125 64 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 64 A C 2.126 179.682 177.584 -0.047 0.000 1.156 64 A CA 1.276 53.298 52.037 -0.023 0.000 0.671 64 A CB -0.432 18.595 19.000 0.044 0.000 0.794 64 A HN 0.498 nan 8.150 nan 0.000 0.459 65 A N -0.435 122.367 122.820 -0.031 0.000 2.500 65 A HA 0.324 4.644 4.320 -0.000 0.000 0.267 65 A C 0.186 177.753 177.584 -0.028 0.000 1.290 65 A CA -0.387 51.639 52.037 -0.018 0.000 0.928 65 A CB 0.030 19.032 19.000 0.004 0.000 1.066 65 A HN 0.333 nan 8.150 nan 0.000 0.516 66 E N 1.732 121.892 120.200 -0.066 0.000 2.413 66 E HA 0.200 4.550 4.350 -0.000 0.000 0.263 66 E C -2.258 174.335 176.600 -0.011 0.000 1.015 66 E CA -1.381 54.994 56.400 -0.041 0.000 0.916 66 E CB 0.042 29.694 29.700 -0.080 0.000 0.947 66 E HN 0.229 nan 8.360 nan 0.000 0.440 67 P HA -0.004 nan 4.420 nan 0.000 0.268 67 P C 0.140 177.461 177.300 0.035 0.000 1.208 67 P CA 0.045 63.155 63.100 0.016 0.000 0.777 67 P CB 0.446 32.158 31.700 0.019 0.000 0.875 68 L N 3.207 124.427 121.223 -0.005 0.000 2.473 68 L HA 0.172 4.512 4.340 -0.000 0.000 0.268 68 L C -1.537 175.260 176.870 -0.123 0.000 1.215 68 L CA -1.620 53.188 54.840 -0.054 0.000 0.823 68 L CB -0.477 41.527 42.059 -0.091 0.000 1.099 68 L HN 0.339 nan 8.230 nan 0.000 0.483 69 P HA 0.038 nan 4.420 nan 0.000 0.269 69 P C -0.960 176.002 177.300 -0.564 0.000 1.209 69 P CA -0.214 62.376 63.100 -0.851 0.000 0.776 69 P CB 0.494 30.791 31.700 -2.338 0.000 0.876 70 E N 3.312 123.290 120.200 -0.371 0.000 2.290 70 E HA 0.187 4.536 4.350 -0.000 0.000 0.277 70 E C -2.014 174.529 176.600 -0.094 0.000 1.035 70 E CA -1.543 54.760 56.400 -0.163 0.000 0.873 70 E CB -0.282 29.390 29.700 -0.047 0.000 1.029 70 E HN 0.342 nan 8.360 nan 0.000 0.419 71 P HA -0.016 nan 4.420 nan 0.000 0.266 71 P C 0.669 178.072 177.300 0.171 0.000 1.193 71 P CA 0.814 63.999 63.100 0.143 0.000 0.770 71 P CB 0.660 32.408 31.700 0.080 0.000 0.836 72 G N 1.073 110.013 108.800 0.233 0.000 2.270 72 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.268 72 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.268 72 G C 0.267 175.297 174.900 0.216 0.000 0.982 72 G CA 0.722 45.928 45.100 0.177 0.000 0.628 72 G HN 0.771 nan 8.290 nan 0.000 0.544 73 E N 1.014 121.381 120.200 0.279 0.000 2.404 73 E HA 0.376 4.726 4.350 -0.000 0.000 0.261 73 E C 0.084 176.906 176.600 0.370 0.000 1.074 73 E CA -0.093 56.462 56.400 0.257 0.000 0.917 73 E CB 0.523 30.331 29.700 0.180 0.000 0.965 73 E HN 0.216 nan 8.360 nan 0.000 0.433 74 D N 3.824 124.374 120.400 0.250 0.000 2.451 74 D HA -0.153 4.487 4.640 -0.000 0.000 0.254 74 D C 0.863 177.335 176.300 0.287 0.000 1.204 74 D CA -0.155 53.959 54.000 0.191 0.000 0.896 74 D CB 0.235 41.072 40.800 0.062 0.000 1.136 74 D HN 0.691 nan 8.370 nan 0.000 0.499 75 W N 4.946 126.422 121.300 0.293 0.000 2.374 75 W HA -0.205 4.455 4.660 -0.000 0.000 0.288 75 W C 1.200 178.009 176.519 0.484 0.000 1.218 75 W CA 0.551 58.111 57.345 0.359 0.000 1.245 75 W CB -0.914 28.514 29.460 -0.052 0.000 1.126 75 W HN 0.557 nan 8.180 nan 0.000 0.545 76 H N 1.326 119.718 119.070 -1.129 0.000 2.293 76 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 76 H C 2.541 177.704 175.328 -0.274 0.000 1.082 76 H CA 2.663 57.963 56.048 -1.246 0.000 1.308 76 H CB -0.838 28.224 29.762 -1.167 0.000 1.375 76 H HN 0.196 nan 8.280 nan 0.000 0.495 77 G N -0.324 108.526 108.800 0.083 0.000 2.440 77 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.218 77 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.218 77 G C 1.833 176.860 174.900 0.211 0.000 1.154 77 G CA 0.621 45.806 45.100 0.143 0.000 0.767 77 G HN 0.571 nan 8.290 nan 0.000 0.552 78 W N 0.674 122.080 121.300 0.177 0.000 2.338 78 W HA -0.069 4.591 4.660 -0.000 0.000 0.304 78 W C 2.113 178.785 176.519 0.256 0.000 1.212 78 W CA 1.474 58.943 57.345 0.206 0.000 1.264 78 W CB -0.424 29.204 29.460 0.280 0.000 1.142 78 W HN 0.132 nan 8.180 nan 0.000 0.512 79 F N 0.491 120.583 119.950 0.237 0.000 2.134 79 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 79 F C 2.125 177.827 175.800 -0.162 0.000 1.097 79 F CA 2.175 60.203 58.000 0.047 0.000 1.264 79 F CB -0.539 38.680 39.000 0.365 0.000 1.001 79 F HN -0.200 nan 8.300 nan 0.000 0.479 80 L N -0.178 121.132 121.223 0.145 0.000 2.017 80 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 80 L C 2.600 179.405 176.870 -0.109 0.000 1.073 80 L CA 1.527 56.402 54.840 0.058 0.000 0.745 80 L CB -0.757 41.372 42.059 0.117 0.000 0.894 80 L HN 0.040 nan 8.230 nan 0.000 0.432 81 R N 0.050 120.443 120.500 -0.177 0.000 2.081 81 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 81 R C 2.145 178.240 176.300 -0.342 0.000 1.131 81 R CA 1.831 57.798 56.100 -0.221 0.000 0.960 81 R CB -0.445 29.749 30.300 -0.178 0.000 0.856 81 R HN 0.355 nan 8.270 nan 0.000 0.436 82 N N -0.348 117.936 118.700 -0.693 0.000 2.120 82 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 82 N C 1.251 176.616 175.510 -0.241 0.000 1.024 82 N CA 2.027 54.729 53.050 -0.580 0.000 0.852 82 N CB 0.010 37.788 38.487 -1.181 0.000 1.003 82 N HN 0.061 nan 8.380 nan 0.000 0.424 83 T N -0.072 114.294 114.554 -0.313 0.000 2.896 83 T HA 0.046 4.396 4.350 -0.000 0.000 0.263 83 T C 1.781 176.448 174.700 -0.055 0.000 1.050 83 T CA 0.579 62.593 62.100 -0.142 0.000 1.140 83 T CB -0.124 68.674 68.868 -0.115 0.000 0.877 83 T HN 0.243 nan 8.240 nan 0.000 0.457 84 R N 1.192 121.650 120.500 -0.069 0.000 2.091 84 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 84 R C 2.893 179.155 176.300 -0.063 0.000 1.136 84 R CA 1.501 57.569 56.100 -0.053 0.000 0.959 84 R CB -0.566 29.710 30.300 -0.040 0.000 0.856 84 R HN 0.321 nan 8.270 nan 0.000 0.437 85 S N 0.484 116.162 115.700 -0.037 0.000 2.368 85 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 85 S C 1.726 176.279 174.600 -0.079 0.000 1.029 85 S CA 0.891 59.111 58.200 0.034 0.000 0.988 85 S CB -0.270 63.042 63.200 0.186 0.000 0.838 85 S HN 0.336 nan 8.310 nan 0.000 0.462 86 F N 3.028 122.671 119.950 -0.511 0.000 2.095 86 F HA -0.006 4.520 4.527 -0.000 0.000 0.298 86 F C 2.402 177.967 175.800 -0.391 0.000 1.104 86 F CA 1.994 59.529 58.000 -0.774 0.000 1.232 86 F CB -0.838 37.746 39.000 -0.694 0.000 0.987 86 F HN 0.211 nan 8.300 nan 0.000 0.475 87 R N 0.272 120.532 120.500 -0.400 0.000 2.073 87 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 87 R C 2.503 178.616 176.300 -0.312 0.000 1.134 87 R CA 1.518 57.370 56.100 -0.413 0.000 0.952 87 R CB -0.322 29.839 30.300 -0.232 0.000 0.850 87 R HN 0.225 nan 8.270 nan 0.000 0.433 88 R N -0.335 120.046 120.500 -0.198 0.000 2.083 88 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 88 R C 2.292 178.504 176.300 -0.147 0.000 1.137 88 R CA 2.183 58.201 56.100 -0.137 0.000 0.951 88 R CB -0.608 29.647 30.300 -0.075 0.000 0.851 88 R HN 0.332 nan 8.270 nan 0.000 0.434 89 T N 2.035 116.496 114.554 -0.155 0.000 2.665 89 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 89 T C 1.951 176.531 174.700 -0.200 0.000 1.035 89 T CA 1.246 63.268 62.100 -0.129 0.000 1.151 89 T CB -0.259 68.572 68.868 -0.062 0.000 0.862 89 T HN 0.149 nan 8.240 nan 0.000 0.438 90 L N 0.338 121.343 121.223 -0.362 0.000 1.990 90 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 90 L C 2.507 179.244 176.870 -0.222 0.000 1.072 90 L CA 1.395 56.016 54.840 -0.366 0.000 0.755 90 L CB -0.624 41.105 42.059 -0.550 0.000 0.889 90 L HN 0.275 nan 8.230 nan 0.000 0.432 91 L N -0.538 120.562 121.223 -0.206 0.000 2.362 91 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 91 L C 2.699 179.508 176.870 -0.102 0.000 1.134 91 L CA 0.561 55.315 54.840 -0.142 0.000 0.807 91 L CB -0.588 41.391 42.059 -0.133 0.000 0.927 91 L HN 0.249 nan 8.230 nan 0.000 0.447 92 A N -0.357 122.405 122.820 -0.096 0.000 2.070 92 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 92 A C 1.109 178.662 177.584 -0.052 0.000 1.159 92 A CA 1.001 52.999 52.037 -0.064 0.000 0.656 92 A CB -0.118 18.852 19.000 -0.050 0.000 0.800 92 A HN 0.219 nan 8.150 nan 0.000 0.453 93 R N -0.392 120.073 120.500 -0.058 0.000 2.621 93 R HA 0.342 4.682 4.340 -0.000 0.000 0.292 93 R C -0.304 175.965 176.300 -0.051 0.000 0.969 93 R CA -0.796 55.276 56.100 -0.047 0.000 0.887 93 R CB 1.423 31.700 30.300 -0.038 0.000 1.180 93 R HN 0.455 nan 8.270 nan 0.000 0.450 94 R N 2.029 122.503 120.500 -0.044 0.000 2.638 94 R HA -0.119 4.221 4.340 -0.000 0.000 0.268 94 R C -0.541 175.733 176.300 -0.043 0.000 1.006 94 R CA 0.706 56.780 56.100 -0.043 0.000 1.088 94 R CB 0.241 30.520 30.300 -0.035 0.000 0.950 94 R HN 0.640 nan 8.270 nan 0.000 0.419 95 D N 1.775 122.147 120.400 -0.046 0.000 2.983 95 D HA -0.182 4.458 4.640 -0.000 0.000 0.225 95 D C 0.939 177.215 176.300 -0.041 0.000 1.174 95 D CA 1.317 55.292 54.000 -0.041 0.000 0.831 95 D CB -1.278 39.502 40.800 -0.032 0.000 1.104 95 D HN 0.867 nan 8.370 nan 0.000 0.421 96 G N 0.379 109.146 108.800 -0.055 0.000 2.422 96 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.218 96 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.218 96 G C 1.753 176.622 174.900 -0.051 0.000 1.146 96 G CA 1.538 46.605 45.100 -0.056 0.000 0.769 96 G HN 0.558 nan 8.290 nan 0.000 0.547 97 A N 0.964 123.732 122.820 -0.086 0.000 1.902 97 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 97 A C 2.444 180.036 177.584 0.013 0.000 1.181 97 A CA 1.663 53.659 52.037 -0.068 0.000 0.623 97 A CB -0.394 18.539 19.000 -0.112 0.000 0.818 97 A HN 0.361 nan 8.150 nan 0.000 0.443 98 R N -1.112 119.383 120.500 -0.008 0.000 2.081 98 R HA -0.106 4.233 4.340 -0.000 0.000 0.235 98 R C 2.146 178.454 176.300 0.013 0.000 1.131 98 R CA 1.450 57.550 56.100 0.001 0.000 0.960 98 R CB -0.580 29.712 30.300 -0.014 0.000 0.856 98 R HN 0.510 nan 8.270 nan 0.000 0.436 99 L N 0.292 121.523 121.223 0.013 0.000 2.046 99 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 99 L C 2.362 179.259 176.870 0.044 0.000 1.077 99 L CA 1.853 56.700 54.840 0.013 0.000 0.747 99 L CB -0.610 41.450 42.059 0.002 0.000 0.896 99 L HN 0.252 nan 8.230 nan 0.000 0.432 100 H N -0.461 118.597 119.070 -0.021 0.000 2.290 100 H HA -0.189 4.366 4.556 -0.000 0.000 0.298 100 H C 2.000 177.340 175.328 0.021 0.000 1.087 100 H CA 1.790 57.843 56.048 0.008 0.000 1.291 100 H CB 0.154 29.920 29.762 0.006 0.000 1.369 100 H HN 0.520 nan 8.280 nan 0.000 0.492 101 A N 0.302 123.165 122.820 0.073 0.000 1.902 101 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 101 A C 2.699 180.268 177.584 -0.025 0.000 1.181 101 A CA 1.616 53.667 52.037 0.023 0.000 0.623 101 A CB -1.176 17.851 19.000 0.045 0.000 0.818 101 A HN 0.565 nan 8.150 nan 0.000 0.443 102 G N -1.832 106.955 108.800 -0.021 0.000 2.534 102 G HA2 0.083 4.043 3.960 -0.000 0.000 0.217 102 G HA3 0.083 4.043 3.960 -0.000 0.000 0.217 102 G C 1.404 176.280 174.900 -0.040 0.000 1.128 102 G CA 1.220 46.304 45.100 -0.027 0.000 0.784 102 G HN 0.488 nan 8.290 nan 0.000 0.542 103 S N -0.355 115.307 115.700 -0.063 0.000 2.559 103 S HA 0.167 4.637 4.470 -0.000 0.000 0.226 103 S C 0.691 175.237 174.600 -0.090 0.000 1.030 103 S CA -0.608 57.552 58.200 -0.066 0.000 0.956 103 S CB 0.384 63.546 63.200 -0.063 0.000 0.900 103 S HN 0.370 nan 8.310 nan 0.000 0.510 104 R N 1.618 122.032 120.500 -0.144 0.000 3.038 104 R HA -0.117 4.223 4.340 -0.000 0.000 0.242 104 R C -2.800 173.413 176.300 -0.146 0.000 0.866 104 R CA 0.377 56.374 56.100 -0.172 0.000 0.601 104 R CB -2.373 27.881 30.300 -0.076 0.000 1.107 104 R HN 0.372 nan 8.270 nan 0.000 0.492 105 P HA 0.003 nan 4.420 nan 0.000 0.267 105 P C -0.180 177.104 177.300 -0.026 0.000 1.200 105 P CA 0.273 63.331 63.100 -0.071 0.000 0.772 105 P CB 0.484 32.170 31.700 -0.023 0.000 0.855 106 T N 1.350 115.909 114.554 0.009 0.000 2.729 106 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 106 T C 0.607 175.336 174.700 0.049 0.000 0.928 106 T CA -0.401 61.714 62.100 0.026 0.000 1.045 106 T CB 0.507 69.388 68.868 0.021 0.000 0.902 106 T HN 0.524 nan 8.240 nan 0.000 0.500 107 A N 2.871 125.726 122.820 0.059 0.000 2.445 107 A HA 0.302 4.622 4.320 -0.000 0.000 0.242 107 A C 0.432 178.042 177.584 0.044 0.000 1.075 107 A CA -0.642 51.434 52.037 0.065 0.000 0.777 107 A CB -0.024 19.013 19.000 0.061 0.000 1.013 107 A HN 0.851 nan 8.150 nan 0.000 0.493 108 D N 1.327 121.752 120.400 0.041 0.000 2.451 108 D HA 0.101 4.741 4.640 -0.000 0.000 0.254 108 D C 0.941 177.257 176.300 0.027 0.000 1.204 108 D CA -0.212 53.806 54.000 0.030 0.000 0.896 108 D CB 0.278 41.093 40.800 0.026 0.000 1.136 108 D HN 0.283 nan 8.370 nan 0.000 0.499 109 L N 3.941 125.178 121.223 0.023 0.000 2.012 109 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 109 L C 1.765 178.646 176.870 0.020 0.000 1.073 109 L CA 1.679 56.532 54.840 0.020 0.000 0.748 109 L CB -0.675 41.394 42.059 0.016 0.000 0.891 109 L HN 0.585 nan 8.230 nan 0.000 0.431 110 D N -1.227 119.183 120.400 0.017 0.000 2.144 110 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 110 D C 2.284 178.594 176.300 0.017 0.000 0.984 110 D CA 1.007 55.016 54.000 0.015 0.000 0.834 110 D CB -0.086 40.720 40.800 0.011 0.000 0.955 110 D HN 0.316 nan 8.370 nan 0.000 0.465 111 R N 0.963 121.474 120.500 0.019 0.000 2.066 111 R HA -0.098 4.241 4.340 -0.000 0.000 0.232 111 R C 2.171 178.492 176.300 0.035 0.000 1.131 111 R CA 1.001 57.113 56.100 0.020 0.000 0.955 111 R CB -0.245 30.063 30.300 0.013 0.000 0.851 111 R HN -0.034 nan 8.270 nan 0.000 0.432 112 V N 1.373 121.311 119.914 0.040 0.000 2.343 112 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 112 V C 2.502 178.630 176.094 0.057 0.000 1.051 112 V CA 2.083 64.417 62.300 0.057 0.000 1.036 112 V CB -0.669 31.181 31.823 0.045 0.000 0.654 112 V HN 0.347 nan 8.190 nan 0.000 0.451 113 R N 0.650 121.172 120.500 0.037 0.000 2.105 113 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 113 R C 2.329 178.646 176.300 0.029 0.000 1.135 113 R CA 1.641 57.758 56.100 0.029 0.000 0.967 113 R CB -0.418 29.892 30.300 0.017 0.000 0.861 113 R HN 0.450 nan 8.270 nan 0.000 0.442 114 R N 0.398 120.914 120.500 0.027 0.000 2.115 114 R HA 0.007 4.347 4.340 -0.000 0.000 0.226 114 R C 0.682 176.992 176.300 0.017 0.000 1.100 114 R CA 0.868 56.977 56.100 0.015 0.000 0.980 114 R CB -0.178 30.123 30.300 0.002 0.000 0.875 114 R HN 0.202 nan 8.270 nan 0.000 0.445 118 F N 2.957 122.826 119.950 -0.136 0.000 2.069 118 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 118 F C 2.014 177.735 175.800 -0.131 0.000 1.113 118 F CA 1.608 59.498 58.000 -0.183 0.000 1.214 118 F CB -0.478 38.296 39.000 -0.376 0.000 0.978 118 F HN -0.092 nan 8.300 nan 0.000 0.474 119 L N -0.357 120.713 121.223 -0.255 0.000 2.013 119 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 119 L C 2.442 179.105 176.870 -0.345 0.000 1.073 119 L CA 1.419 56.063 54.840 -0.326 0.000 0.753 119 L CB -1.100 40.935 42.059 -0.040 0.000 0.890 119 L HN 0.071 nan 8.230 nan 0.000 0.432 120 V N 0.117 119.906 119.914 -0.208 0.000 2.295 120 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 120 V C 2.754 178.736 176.094 -0.186 0.000 1.049 120 V CA 1.842 64.037 62.300 -0.175 0.000 1.024 120 V CB -0.926 30.837 31.823 -0.102 0.000 0.648 120 V HN 0.506 nan 8.190 nan 0.000 0.447 121 A N -0.479 122.235 122.820 -0.177 0.000 2.024 121 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 121 A C 2.300 179.763 177.584 -0.201 0.000 1.164 121 A CA 2.124 54.072 52.037 -0.148 0.000 0.643 121 A CB -0.479 18.465 19.000 -0.093 0.000 0.806 121 A HN 0.539 nan 8.150 nan 0.000 0.451 122 S N -1.895 113.599 115.700 -0.343 0.000 2.593 122 S HA 0.374 4.843 4.470 -0.000 0.000 0.217 122 S C 1.299 175.735 174.600 -0.273 0.000 0.966 122 S CA 0.758 58.765 58.200 -0.322 0.000 0.914 122 S CB 0.244 63.151 63.200 -0.488 0.000 0.776 122 S HN 1.596 nan 8.310 nan 0.000 0.523 123 G N 0.826 109.459 108.800 -0.279 0.000 2.168 123 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.197 123 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.197 123 G C -0.050 174.657 174.900 -0.321 0.000 0.997 123 G CA -0.301 44.655 45.100 -0.239 0.000 0.658 123 G HN 0.370 nan 8.290 nan 0.000 0.513 124 V N 2.959 122.616 119.914 -0.428 0.000 2.368 124 V HA 0.391 4.511 4.120 -0.000 0.000 0.266 124 V C -1.316 174.651 176.094 -0.211 0.000 1.045 124 V CA -1.612 60.438 62.300 -0.416 0.000 0.899 124 V CB 0.976 32.459 31.823 -0.567 0.000 1.006 124 V HN 0.204 nan 8.190 nan 0.000 0.470 125 P HA -0.017 nan 4.420 nan 0.000 0.265 125 P C 0.873 178.145 177.300 -0.048 0.000 1.187 125 P CA 0.204 63.281 63.100 -0.038 0.000 0.766 125 P CB 1.028 32.775 31.700 0.077 0.000 0.820 126 E N 3.603 123.766 120.200 -0.062 0.000 2.086 126 E HA -0.298 4.052 4.350 -0.000 0.000 0.205 126 E C 1.961 178.508 176.600 -0.088 0.000 1.027 126 E CA 2.084 58.445 56.400 -0.065 0.000 0.830 126 E CB -0.446 29.219 29.700 -0.057 0.000 0.751 126 E HN 0.283 nan 8.360 nan 0.000 0.456 127 R N -0.481 119.927 120.500 -0.153 0.000 2.075 127 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 127 R C 2.377 178.485 176.300 -0.320 0.000 1.126 127 R CA 2.119 58.066 56.100 -0.256 0.000 0.963 127 R CB -0.610 29.467 30.300 -0.372 0.000 0.858 127 R HN 0.426 nan 8.270 nan 0.000 0.435 128 H N -0.390 118.635 119.070 -0.074 0.000 2.428 128 H HA 0.115 4.671 4.556 -0.000 0.000 0.296 128 H C 1.805 177.083 175.328 -0.083 0.000 1.062 128 H CA 1.327 57.320 56.048 -0.091 0.000 1.350 128 H CB -0.234 29.446 29.762 -0.136 0.000 1.403 128 H HN 0.407 nan 8.280 nan 0.000 0.533 129 A N 1.755 124.571 122.820 -0.006 0.000 1.877 129 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 129 A C 1.666 179.298 177.584 0.079 0.000 1.186 129 A CA 0.733 52.784 52.037 0.022 0.000 0.620 129 A CB -0.173 18.821 19.000 -0.009 0.000 0.822 129 A HN 0.269 nan 8.150 nan 0.000 0.443 135 A N 0.677 123.592 122.820 0.158 0.000 1.883 135 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 135 A C 2.243 179.963 177.584 0.227 0.000 1.186 135 A CA 2.433 54.572 52.037 0.169 0.000 0.624 135 A CB -0.625 18.445 19.000 0.118 0.000 0.822 135 A HN 0.462 nan 8.150 nan 0.000 0.444 136 A N -0.570 122.398 122.820 0.247 0.000 1.902 136 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 136 A C 2.431 180.171 177.584 0.260 0.000 1.181 136 A CA 1.966 54.169 52.037 0.278 0.000 0.623 136 A CB -1.417 17.716 19.000 0.222 0.000 0.818 136 A HN 0.753 nan 8.150 nan 0.000 0.443 137 G N -0.567 108.317 108.800 0.141 0.000 2.418 137 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 137 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 137 G C 1.782 176.851 174.900 0.282 0.000 1.158 137 G CA 0.974 46.158 45.100 0.140 0.000 0.771 137 G HN 0.566 nan 8.290 nan 0.000 0.545 138 R N -0.826 119.813 120.500 0.231 0.000 2.075 138 R HA 0.008 4.347 4.340 -0.000 0.000 0.232 138 R C 2.280 178.719 176.300 0.232 0.000 1.126 138 R CA 1.192 57.426 56.100 0.225 0.000 0.963 138 R CB -0.580 29.846 30.300 0.210 0.000 0.858 138 R HN 0.393 nan 8.270 nan 0.000 0.435 139 F N 1.699 121.722 119.950 0.122 0.000 2.065 139 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 139 F C 2.006 177.852 175.800 0.076 0.000 1.112 139 F CA 1.983 60.041 58.000 0.098 0.000 1.212 139 F CB -0.715 38.344 39.000 0.098 0.000 0.975 139 F HN -0.108 nan 8.300 nan 0.000 0.476 140 T N 0.432 114.962 114.554 -0.039 0.000 2.652 140 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 140 T C 2.192 176.770 174.700 -0.204 0.000 1.039 140 T CA 1.915 63.908 62.100 -0.178 0.000 1.153 140 T CB -0.876 68.032 68.868 0.068 0.000 0.863 140 T HN 0.170 nan 8.240 nan 0.000 0.428 141 V N 1.388 121.279 119.914 -0.038 0.000 2.392 141 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 141 V C 2.806 178.845 176.094 -0.092 0.000 1.059 141 V CA 2.019 64.286 62.300 -0.054 0.000 1.051 141 V CB -1.365 30.521 31.823 0.106 0.000 0.658 141 V HN 0.633 nan 8.190 nan 0.000 0.455 142 G N -1.470 107.275 108.800 -0.091 0.000 2.404 142 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.215 142 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.215 142 G C 1.775 176.572 174.900 -0.173 0.000 1.174 142 G CA 1.189 46.232 45.100 -0.094 0.000 0.780 142 G HN 0.515 nan 8.290 nan 0.000 0.537 143 C N -0.160 118.943 119.300 -0.328 0.000 2.398 143 C HA -0.040 4.419 4.460 -0.000 0.000 0.276 143 C C 3.122 177.976 174.990 -0.227 0.000 1.222 143 C CA 1.034 59.844 59.018 -0.347 0.000 1.746 143 C CB -0.832 26.579 27.740 -0.548 0.000 2.039 143 C HN 0.282 nan 8.230 nan 0.000 0.470 144 V N -0.165 119.612 119.914 -0.229 0.000 2.407 144 V HA -0.110 4.010 4.120 -0.000 0.000 0.245 144 V C 2.347 178.357 176.094 -0.140 0.000 1.041 144 V CA 1.115 63.297 62.300 -0.196 0.000 1.040 144 V CB -0.687 30.985 31.823 -0.253 0.000 0.671 144 V HN 0.339 nan 8.190 nan 0.000 0.455 145 L N 0.408 121.560 121.223 -0.118 0.000 1.991 145 L HA -0.262 4.077 4.340 -0.000 0.000 0.221 145 L C 2.555 179.384 176.870 -0.069 0.000 1.079 145 L CA 2.027 56.821 54.840 -0.078 0.000 0.778 145 L CB -1.307 40.718 42.059 -0.057 0.000 0.893 145 L HN 0.430 nan 8.230 nan 0.000 0.437 146 E N -0.969 119.187 120.200 -0.074 0.000 2.058 146 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 146 E C 2.087 178.650 176.600 -0.062 0.000 0.997 146 E CA 1.476 57.840 56.400 -0.061 0.000 0.801 146 E CB -0.098 29.566 29.700 -0.060 0.000 0.746 146 E HN 0.581 nan 8.360 nan 0.000 0.450 147 E N 0.942 121.094 120.200 -0.080 0.000 2.038 147 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 147 E C 2.034 178.595 176.600 -0.065 0.000 1.000 147 E CA 1.340 57.695 56.400 -0.074 0.000 0.803 147 E CB 0.066 29.711 29.700 -0.092 0.000 0.750 147 E HN 0.258 nan 8.360 nan 0.000 0.448 148 Q N -0.442 119.315 119.800 -0.072 0.000 2.369 148 Q HA -0.046 4.294 4.340 -0.000 0.000 0.206 148 Q C 1.986 177.958 176.000 -0.047 0.000 0.963 148 Q CA 0.752 56.518 55.803 -0.061 0.000 0.894 148 Q CB 0.106 28.803 28.738 -0.069 0.000 0.965 148 Q HN 0.322 nan 8.270 nan 0.000 0.475 149 A N 1.068 123.862 122.820 -0.044 0.000 1.897 149 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 149 A C 0.780 178.346 177.584 -0.030 0.000 1.181 149 A CA 1.468 53.484 52.037 -0.034 0.000 0.620 149 A CB 0.036 19.017 19.000 -0.031 0.000 0.821 149 A HN 0.445 nan 8.150 nan 0.000 0.443 167 D N 3.545 123.820 120.400 -0.208 0.000 2.467 167 D HA 0.382 5.022 4.640 -0.000 0.000 0.220 167 D C 0.910 177.150 176.300 -0.099 0.000 1.103 167 D CA 0.009 53.940 54.000 -0.115 0.000 0.886 167 D CB 0.561 41.335 40.800 -0.043 0.000 1.025 167 D HN 0.562 nan 8.370 nan 0.000 0.514 168 H N 2.445 121.543 119.070 0.047 0.000 2.395 168 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 168 H C 1.364 176.756 175.328 0.106 0.000 1.070 168 H CA 1.193 57.281 56.048 0.067 0.000 1.356 168 H CB 0.271 30.060 29.762 0.044 0.000 1.401 168 H HN 0.562 nan 8.280 nan 0.000 0.524 169 E N 1.191 121.514 120.200 0.206 0.000 2.070 169 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 169 E C 2.438 179.159 176.600 0.202 0.000 1.004 169 E CA 2.187 58.702 56.400 0.192 0.000 0.805 169 E CB -0.005 29.768 29.700 0.122 0.000 0.744 169 E HN 0.355 nan 8.360 nan 0.000 0.451 170 S N -0.266 115.505 115.700 0.118 0.000 2.406 170 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 170 S C 2.186 176.832 174.600 0.078 0.000 1.020 170 S CA 0.790 59.037 58.200 0.080 0.000 0.965 170 S CB -0.287 62.932 63.200 0.032 0.000 0.798 170 S HN 0.404 nan 8.310 nan 0.000 0.488 171 A N 1.504 124.383 122.820 0.098 0.000 1.877 171 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 171 A C 1.962 179.631 177.584 0.142 0.000 1.186 171 A CA 1.482 53.581 52.037 0.104 0.000 0.620 171 A CB -1.189 17.880 19.000 0.116 0.000 0.822 171 A HN 0.642 nan 8.150 nan 0.000 0.443 172 F N 0.989 120.985 119.950 0.077 0.000 2.069 172 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 172 F C 2.259 178.094 175.800 0.057 0.000 1.113 172 F CA 2.239 60.283 58.000 0.074 0.000 1.214 172 F CB -0.209 38.836 39.000 0.074 0.000 0.978 172 F HN 0.216 nan 8.300 nan 0.000 0.474 173 E N 0.827 120.981 120.200 -0.077 0.000 2.058 173 E HA -0.229 4.120 4.350 -0.000 0.000 0.194 173 E C 2.440 178.940 176.600 -0.168 0.000 0.997 173 E CA 1.287 57.581 56.400 -0.177 0.000 0.801 173 E CB -0.959 28.759 29.700 0.029 0.000 0.746 173 E HN 0.528 nan 8.360 nan 0.000 0.450 174 A N 1.085 123.860 122.820 -0.074 0.000 1.883 174 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 174 A C 2.525 180.071 177.584 -0.064 0.000 1.186 174 A CA 2.140 54.151 52.037 -0.044 0.000 0.624 174 A CB -1.168 17.825 19.000 -0.012 0.000 0.822 174 A HN 0.353 nan 8.150 nan 0.000 0.444 175 G N -0.414 108.338 108.800 -0.080 0.000 2.418 175 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 175 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 175 G C 1.490 176.303 174.900 -0.144 0.000 1.158 175 G CA 1.252 46.309 45.100 -0.072 0.000 0.771 175 G HN 0.548 nan 8.290 nan 0.000 0.545 176 L N 1.159 122.206 121.223 -0.293 0.000 2.109 176 L HA 0.325 4.665 4.340 -0.000 0.000 0.207 176 L C 2.987 179.754 176.870 -0.172 0.000 1.086 176 L CA 1.836 56.494 54.840 -0.303 0.000 0.760 176 L CB -0.662 41.041 42.059 -0.592 0.000 0.910 176 L HN 0.209 nan 8.230 nan 0.000 0.437 177 A N -0.011 122.720 122.820 -0.148 0.000 1.883 177 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 177 A C 2.254 179.799 177.584 -0.065 0.000 1.186 177 A CA 2.230 54.217 52.037 -0.084 0.000 0.624 177 A CB -0.995 17.971 19.000 -0.057 0.000 0.822 177 A HN 0.504 nan 8.150 nan 0.000 0.444 178 L N -0.584 120.602 121.223 -0.062 0.000 1.970 178 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 178 L C 2.595 179.429 176.870 -0.061 0.000 1.071 178 L CA 1.721 56.529 54.840 -0.055 0.000 0.751 178 L CB -0.690 41.343 42.059 -0.044 0.000 0.889 178 L HN 0.407 nan 8.230 nan 0.000 0.432 179 I N -0.477 120.048 120.570 -0.074 0.000 2.118 179 I HA -0.341 3.828 4.170 -0.000 0.000 0.241 179 I C 2.543 178.635 176.117 -0.041 0.000 1.070 179 I CA 1.978 63.234 61.300 -0.072 0.000 1.327 179 I CB -0.716 37.235 38.000 -0.082 0.000 1.034 179 I HN 0.324 nan 8.210 nan 0.000 0.405 180 T N -0.078 114.451 114.554 -0.042 0.000 2.777 180 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 180 T C 1.492 176.181 174.700 -0.018 0.000 1.040 180 T CA 1.494 63.581 62.100 -0.023 0.000 1.141 180 T CB -0.336 68.514 68.868 -0.030 0.000 0.868 180 T HN 0.301 nan 8.240 nan 0.000 0.444 181 D N 1.044 121.424 120.400 -0.033 0.000 2.144 181 D HA -0.034 4.605 4.640 -0.000 0.000 0.199 181 D C 2.348 178.623 176.300 -0.041 0.000 0.984 181 D CA 1.172 55.150 54.000 -0.038 0.000 0.834 181 D CB -0.801 39.970 40.800 -0.049 0.000 0.955 181 D HN 0.482 nan 8.370 nan 0.000 0.465 182 G N 0.755 109.535 108.800 -0.033 0.000 2.422 182 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 182 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 182 G C 1.597 176.505 174.900 0.014 0.000 1.146 182 G CA 0.582 45.666 45.100 -0.026 0.000 0.769 182 G HN 0.262 nan 8.290 nan 0.000 0.547 183 L N 0.815 122.077 121.223 0.065 0.000 2.072 183 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 183 L C 2.890 179.818 176.870 0.097 0.000 1.079 183 L CA 1.293 56.226 54.840 0.155 0.000 0.752 183 L CB -0.522 41.590 42.059 0.088 0.000 0.906 183 L HN 0.059 nan 8.230 nan 0.000 0.436 184 V N 0.221 120.148 119.914 0.023 0.000 2.324 184 V HA -0.359 3.761 4.120 -0.000 0.000 0.250 184 V C 2.701 178.777 176.094 -0.030 0.000 1.060 184 V CA 2.201 64.502 62.300 0.002 0.000 1.042 184 V CB -0.821 30.994 31.823 -0.014 0.000 0.650 184 V HN 0.483 nan 8.190 nan 0.000 0.450 185 R N -0.980 119.460 120.500 -0.101 0.000 2.211 185 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 185 R C 2.029 178.203 176.300 -0.209 0.000 1.144 185 R CA 1.759 57.750 56.100 -0.181 0.000 0.992 185 R CB -0.359 29.776 30.300 -0.276 0.000 0.869 185 R HN 0.696 nan 8.270 nan 0.000 0.462 186 H N -1.654 117.413 119.070 -0.005 0.000 2.547 186 H HA 0.060 4.616 4.556 -0.000 0.000 0.272 186 H C 1.839 177.165 175.328 -0.003 0.000 0.971 186 H CA 0.409 56.454 56.048 -0.004 0.000 1.245 186 H CB 0.602 30.363 29.762 -0.003 0.000 1.440 186 H HN -0.076 nan 8.280 nan 0.000 0.540 187 V N 0.357 120.332 119.914 0.103 0.000 2.346 187 V HA -0.122 3.998 4.120 -0.000 0.000 0.244 187 V C 0.727 176.840 176.094 0.033 0.000 1.037 187 V CA 0.912 63.247 62.300 0.059 0.000 1.029 187 V CB -0.157 31.691 31.823 0.040 0.000 0.663 187 V HN 0.334 nan 8.190 nan 0.000 0.454 188 D N 0.000 120.409 120.400 0.014 0.000 6.856 188 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 188 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 188 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 188 D HN 0.000 nan 8.370 nan 0.000 0.683