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 2nn7_1_B DATA FIRST_RESID 4 DATA SEQUENCE DWGYDDKNGP EQWSKLYPIA NGNNQSPVDI KTSETKHDTS LKPISVSYNP DATA SEQUENCE ATAKEIINVG HSFHVNFEDN DNRSVLKGGP FSDSYRLFQF HFHWGSTNEH DATA SEQUENCE GSEHTVDGVK YSAELHVAHW NSAKYSSLAE AASKADGLAV IGVLMKVGEA DATA SEQUENCE NPKLQKVLDA LQAIKTKGKR APFTNFDPST LLPSSLDFWT YPGSLTHPPL DATA SEQUENCE YESVTWIICK ESISVSSEQL AQFRSLLSNV EGDNAVPMQH NNRPTQPLKG DATA SEQUENCE RTVRASF 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.427 176.300 0.212 0.000 2.045 4 D CA 0.000 54.057 54.000 0.094 0.000 0.868 4 D CB 0.000 40.868 40.800 0.114 0.000 0.688 5 W N 0.580 121.874 121.300 -0.010 0.000 3.167 5 W HA 0.710 5.370 4.660 0.001 0.000 0.324 5 W C -0.809 175.672 176.519 -0.064 0.000 1.230 5 W CA -0.911 56.418 57.345 -0.028 0.000 1.184 5 W CB 0.911 30.202 29.460 -0.282 0.000 1.414 5 W HN -0.045 nan 8.180 nan 0.000 0.551 6 G N 0.511 109.452 108.800 0.234 0.000 2.772 6 G HA2 0.459 4.418 3.960 -0.000 0.000 0.284 6 G HA3 0.459 4.418 3.960 -0.000 0.000 0.284 6 G C -1.955 173.009 174.900 0.106 0.000 1.217 6 G CA -0.517 44.567 45.100 -0.028 0.000 0.831 6 G HN 0.451 nan 8.290 nan 0.000 0.523 7 Y N 0.848 121.288 120.300 0.233 0.000 2.588 7 Y HA 0.308 4.858 4.550 -0.000 0.000 0.247 7 Y C 0.669 176.695 175.900 0.210 0.000 1.157 7 Y CA -0.662 57.580 58.100 0.236 0.000 1.215 7 Y CB 0.758 39.338 38.460 0.200 0.000 1.245 7 Y HN 0.229 nan 8.280 nan 0.000 0.534 8 D N 0.493 121.032 120.400 0.232 0.000 2.414 8 D HA -0.030 4.610 4.640 -0.000 0.000 0.259 8 D C 0.551 176.925 176.300 0.122 0.000 1.269 8 D CA 0.207 54.313 54.000 0.177 0.000 1.028 8 D CB 0.780 41.647 40.800 0.111 0.000 1.093 8 D HN 0.151 nan 8.370 nan 0.000 0.545 9 D N -0.308 120.145 120.400 0.088 0.000 2.234 9 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 9 D C 1.509 177.833 176.300 0.040 0.000 0.962 9 D CA 0.927 54.955 54.000 0.047 0.000 0.855 9 D CB 0.245 41.067 40.800 0.037 0.000 0.951 9 D HN 0.089 nan 8.370 nan 0.000 0.500 10 K N 0.645 121.079 120.400 0.056 0.000 2.243 10 K HA 0.045 4.365 4.320 -0.000 0.000 0.201 10 K C 1.207 177.858 176.600 0.085 0.000 1.051 10 K CA 0.518 56.840 56.287 0.058 0.000 0.970 10 K CB -0.015 32.516 32.500 0.052 0.000 0.755 10 K HN 0.321 nan 8.250 nan 0.000 0.465 11 N N -1.115 117.653 118.700 0.113 0.000 2.241 11 N HA 0.135 4.875 4.740 -0.000 0.000 0.238 11 N C 0.490 176.160 175.510 0.266 0.000 1.244 11 N CA -0.380 52.789 53.050 0.200 0.000 0.880 11 N CB 0.870 39.466 38.487 0.183 0.000 1.179 11 N HN -0.033 nan 8.380 nan 0.000 0.513 12 G N 1.746 110.593 108.800 0.078 0.000 2.653 12 G HA2 0.194 4.154 3.960 -0.000 0.000 0.265 12 G HA3 0.194 4.154 3.960 -0.000 0.000 0.265 12 G C -1.463 172.987 174.900 -0.750 0.000 1.237 12 G CA -0.972 44.045 45.100 -0.139 0.000 0.946 12 G HN -0.116 nan 8.290 nan 0.000 0.522 13 P HA -0.153 nan 4.420 nan 0.000 0.217 13 P C 1.485 178.298 177.300 -0.813 0.000 1.151 13 P CA 1.346 63.334 63.100 -1.854 0.000 0.849 13 P CB 0.295 31.300 31.700 -1.158 0.000 0.787 14 E N -0.544 119.385 120.200 -0.452 0.000 2.409 14 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 14 E C 1.514 178.042 176.600 -0.121 0.000 1.024 14 E CA 0.927 57.194 56.400 -0.221 0.000 0.861 14 E CB -0.467 29.143 29.700 -0.150 0.000 0.788 14 E HN 0.385 nan 8.360 nan 0.000 0.521 15 Q N -2.381 117.353 119.800 -0.110 0.000 2.149 15 Q HA 0.094 4.433 4.340 -0.000 0.000 0.221 15 Q C 0.784 176.905 176.000 0.201 0.000 0.807 15 Q CA -0.302 55.525 55.803 0.040 0.000 1.000 15 Q CB -0.525 28.246 28.738 0.054 0.000 1.157 15 Q HN 0.050 nan 8.270 nan 0.000 0.487 16 W N 1.945 123.265 121.300 0.033 0.000 2.350 16 W HA -0.114 4.546 4.660 -0.000 0.000 0.289 16 W C 2.271 178.854 176.519 0.106 0.000 1.215 16 W CA 1.493 58.878 57.345 0.068 0.000 1.236 16 W CB -0.949 28.479 29.460 -0.054 0.000 1.130 16 W HN 0.514 nan 8.180 nan 0.000 0.541 17 S N 0.138 116.000 115.700 0.269 0.000 2.440 17 S HA -0.224 4.245 4.470 -0.000 0.000 0.238 17 S C 1.682 176.346 174.600 0.106 0.000 1.010 17 S CA 1.404 59.702 58.200 0.163 0.000 0.972 17 S CB -0.487 62.772 63.200 0.098 0.000 0.774 17 S HN 0.330 nan 8.310 nan 0.000 0.501 18 K N 0.915 121.377 120.400 0.103 0.000 2.026 18 K HA 0.084 4.403 4.320 -0.000 0.000 0.208 18 K C 2.006 178.592 176.600 -0.023 0.000 1.048 18 K CA 1.609 57.922 56.287 0.043 0.000 0.929 18 K CB -0.347 32.185 32.500 0.054 0.000 0.713 18 K HN 0.403 nan 8.250 nan 0.000 0.439 19 L N -0.764 120.426 121.223 -0.055 0.000 2.416 19 L HA 0.034 4.374 4.340 -0.000 0.000 0.216 19 L C 0.061 176.536 176.870 -0.659 0.000 1.098 19 L CA 0.249 54.875 54.840 -0.357 0.000 0.840 19 L CB 0.311 42.105 42.059 -0.442 0.000 0.981 19 L HN 0.113 nan 8.230 nan 0.000 0.462 20 Y N -1.307 118.966 120.300 -0.045 0.000 2.705 20 Y HA 0.314 4.864 4.550 -0.001 0.000 0.355 20 Y C -1.874 174.008 175.900 -0.030 0.000 1.039 20 Y CA -2.221 55.830 58.100 -0.083 0.000 1.233 20 Y CB 0.398 38.740 38.460 -0.196 0.000 1.103 20 Y HN -0.132 nan 8.280 nan 0.000 0.624 21 P HA -0.227 nan 4.420 nan 0.000 0.218 21 P C 1.735 179.077 177.300 0.070 0.000 1.146 21 P CA 1.232 64.367 63.100 0.057 0.000 0.813 21 P CB 0.347 32.063 31.700 0.026 0.000 0.778 22 I N -0.511 120.106 120.570 0.078 0.000 2.850 22 I HA -0.160 4.010 4.170 -0.000 0.000 0.266 22 I C 1.863 178.022 176.117 0.070 0.000 1.257 22 I CA 0.522 61.865 61.300 0.071 0.000 1.465 22 I CB -0.974 37.071 38.000 0.073 0.000 1.091 22 I HN -0.152 nan 8.210 nan 0.000 0.467 23 A N 0.093 122.967 122.820 0.089 0.000 1.978 23 A HA -0.228 4.091 4.320 -0.000 0.000 0.220 23 A C 1.883 179.515 177.584 0.079 0.000 1.170 23 A CA 2.073 54.173 52.037 0.105 0.000 0.636 23 A CB -1.012 18.092 19.000 0.173 0.000 0.810 23 A HN 0.656 nan 8.150 nan 0.000 0.448 24 N N -0.413 118.325 118.700 0.064 0.000 2.295 24 N HA 0.292 5.032 4.740 -0.000 0.000 0.221 24 N C 0.780 176.316 175.510 0.043 0.000 1.129 24 N CA -0.019 53.058 53.050 0.045 0.000 0.836 24 N CB 0.417 38.926 38.487 0.037 0.000 1.040 24 N HN 0.462 nan 8.380 nan 0.000 0.494 25 G N 0.203 109.035 108.800 0.053 0.000 2.631 25 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.271 25 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.271 25 G C 0.712 175.644 174.900 0.053 0.000 1.302 25 G CA -0.349 44.783 45.100 0.054 0.000 1.002 25 G HN 0.244 nan 8.290 nan 0.000 0.519 26 N N 0.090 118.824 118.700 0.057 0.000 2.280 26 N HA 0.012 4.752 4.740 -0.000 0.000 0.192 26 N C 0.200 175.758 175.510 0.080 0.000 1.109 26 N CA 0.136 53.221 53.050 0.057 0.000 0.855 26 N CB 0.446 38.963 38.487 0.050 0.000 0.974 26 N HN 0.410 nan 8.380 nan 0.000 0.482 27 N N 0.947 119.706 118.700 0.098 0.000 2.588 27 N HA 0.092 4.832 4.740 -0.000 0.000 0.298 27 N C -0.573 175.035 175.510 0.163 0.000 1.718 27 N CA -0.130 53.005 53.050 0.141 0.000 0.888 27 N CB 1.089 39.655 38.487 0.132 0.000 1.389 27 N HN 0.050 nan 8.380 nan 0.000 0.491 28 Q N 0.580 120.460 119.800 0.132 0.000 2.260 28 Q HA 0.424 4.764 4.340 -0.000 0.000 0.242 28 Q C -0.073 176.009 176.000 0.138 0.000 0.932 28 Q CA 0.143 56.020 55.803 0.122 0.000 0.891 28 Q CB 1.809 30.592 28.738 0.075 0.000 1.222 28 Q HN 0.078 nan 8.270 nan 0.000 0.453 29 S N 1.794 117.564 115.700 0.116 0.000 2.599 29 S HA 0.657 5.127 4.470 -0.000 0.000 0.294 29 S C -2.378 172.158 174.600 -0.107 0.000 1.094 29 S CA -1.122 57.083 58.200 0.008 0.000 0.931 29 S CB 2.140 65.369 63.200 0.049 0.000 1.093 29 S HN 0.447 nan 8.310 nan 0.000 0.488 30 P HA 0.495 nan 4.420 nan 0.000 0.289 30 P C -0.936 176.088 177.300 -0.460 0.000 1.299 30 P CA -0.403 62.241 63.100 -0.760 0.000 0.766 30 P CB 0.529 31.535 31.700 -1.156 0.000 1.226 31 V N -4.452 115.157 119.914 -0.508 0.000 3.181 31 V HA 0.573 4.692 4.120 -0.000 0.000 0.308 31 V C -0.902 175.031 176.094 -0.270 0.000 1.214 31 V CA -1.080 61.014 62.300 -0.343 0.000 1.053 31 V CB 1.468 33.016 31.823 -0.459 0.000 1.069 31 V HN 0.463 nan 8.190 nan 0.000 0.441 32 D N 0.570 120.838 120.400 -0.220 0.000 2.255 32 D HA 0.495 5.135 4.640 -0.000 0.000 0.249 32 D C -0.500 175.657 176.300 -0.239 0.000 1.078 32 D CA -0.297 53.598 54.000 -0.176 0.000 0.896 32 D CB 1.198 41.920 40.800 -0.131 0.000 1.194 32 D HN 0.675 nan 8.370 nan 0.000 0.429 33 I N 3.690 124.096 120.570 -0.274 0.000 2.306 33 I HA 0.159 4.329 4.170 -0.000 0.000 0.288 33 I C 0.270 176.175 176.117 -0.353 0.000 1.036 33 I CA -0.692 60.358 61.300 -0.416 0.000 1.221 33 I CB 0.909 38.483 38.000 -0.710 0.000 1.385 33 I HN 0.282 nan 8.210 nan 0.000 0.472 34 K N 5.227 125.472 120.400 -0.259 0.000 2.250 34 K HA 0.128 4.447 4.320 -0.000 0.000 0.285 34 K C 1.421 177.924 176.600 -0.162 0.000 1.097 34 K CA -0.144 56.042 56.287 -0.169 0.000 0.913 34 K CB 0.748 33.178 32.500 -0.117 0.000 1.179 34 K HN 0.747 nan 8.250 nan 0.000 0.462 35 T N -0.480 113.995 114.554 -0.131 0.000 2.737 35 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 35 T C 1.679 176.381 174.700 0.003 0.000 1.040 35 T CA 1.894 63.975 62.100 -0.032 0.000 1.142 35 T CB -0.315 68.609 68.868 0.094 0.000 0.861 35 T HN 0.527 nan 8.240 nan 0.000 0.456 36 S N 0.345 116.040 115.700 -0.009 0.000 2.607 36 S HA 0.120 4.590 4.470 -0.000 0.000 0.224 36 S C 1.621 176.210 174.600 -0.018 0.000 0.969 36 S CA 0.583 58.781 58.200 -0.003 0.000 0.927 36 S CB -0.145 63.053 63.200 -0.004 0.000 0.772 36 S HN 0.522 nan 8.310 nan 0.000 0.533 37 E N 1.725 121.902 120.200 -0.039 0.000 2.473 37 E HA 0.136 4.486 4.350 -0.000 0.000 0.204 37 E C 0.570 177.145 176.600 -0.042 0.000 0.994 37 E CA 0.253 56.627 56.400 -0.043 0.000 0.945 37 E CB 0.566 30.228 29.700 -0.063 0.000 0.990 37 E HN 0.716 nan 8.360 nan 0.000 0.493 38 T N -0.379 114.149 114.554 -0.043 0.000 2.900 38 T HA 0.261 4.611 4.350 -0.000 0.000 0.307 38 T C 0.187 174.884 174.700 -0.006 0.000 1.065 38 T CA -0.532 61.556 62.100 -0.020 0.000 1.105 38 T CB 0.983 69.866 68.868 0.025 0.000 0.979 38 T HN -0.262 nan 8.240 nan 0.000 0.544 39 K N 1.616 122.014 120.400 -0.004 0.000 2.345 39 K HA 0.230 4.550 4.320 -0.000 0.000 0.255 39 K C -0.410 176.175 176.600 -0.025 0.000 0.934 39 K CA -0.647 55.636 56.287 -0.006 0.000 0.801 39 K CB 1.509 34.005 32.500 -0.007 0.000 1.137 39 K HN 0.863 nan 8.250 nan 0.000 0.424 40 H N 2.528 121.539 119.070 -0.099 0.000 2.742 40 H HA 0.091 4.648 4.556 0.000 0.000 0.302 40 H C -1.078 174.194 175.328 -0.094 0.000 1.069 40 H CA 0.316 56.283 56.048 -0.134 0.000 1.446 40 H CB 0.803 30.480 29.762 -0.141 0.000 1.462 40 H HN 0.444 nan 8.280 nan 0.000 0.499 41 D N 4.108 124.126 120.400 -0.637 0.000 2.392 41 D HA 0.012 4.652 4.640 -0.000 0.000 0.228 41 D C 1.218 177.195 176.300 -0.539 0.000 1.074 41 D CA -0.372 53.378 54.000 -0.416 0.000 0.838 41 D CB 1.317 41.972 40.800 -0.240 0.000 1.067 41 D HN 0.730 nan 8.370 nan 0.000 0.511 42 T N -0.124 114.252 114.554 -0.296 0.000 3.051 42 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 42 T C 1.565 176.210 174.700 -0.091 0.000 1.127 42 T CA 1.176 63.202 62.100 -0.124 0.000 1.107 42 T CB -0.147 68.734 68.868 0.021 0.000 0.898 42 T HN 0.256 nan 8.240 nan 0.000 0.517 43 S N 0.595 116.234 115.700 -0.102 0.000 2.562 43 S HA 0.266 4.735 4.470 -0.000 0.000 0.221 43 S C 0.650 175.216 174.600 -0.057 0.000 0.975 43 S CA -0.537 57.627 58.200 -0.060 0.000 0.918 43 S CB -0.709 62.462 63.200 -0.048 0.000 0.772 43 S HN 0.541 nan 8.310 nan 0.000 0.531 44 L N 2.642 123.809 121.223 -0.094 0.000 2.385 44 L HA 0.310 4.649 4.340 -0.000 0.000 0.281 44 L C 0.418 177.302 176.870 0.023 0.000 1.106 44 L CA -0.255 54.564 54.840 -0.035 0.000 0.856 44 L CB 0.488 42.483 42.059 -0.108 0.000 1.186 44 L HN 0.134 nan 8.230 nan 0.000 0.453 45 K N 4.310 124.747 120.400 0.062 0.000 2.107 45 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 45 K C -2.260 174.429 176.600 0.148 0.000 1.012 45 K CA -1.654 54.675 56.287 0.071 0.000 0.920 45 K CB 0.401 32.925 32.500 0.040 0.000 1.033 45 K HN 0.229 nan 8.250 nan 0.000 0.478 46 P HA 0.022 nan 4.420 nan 0.000 0.272 46 P C -0.499 176.850 177.300 0.082 0.000 1.223 46 P CA -0.136 63.050 63.100 0.143 0.000 0.784 46 P CB 0.416 32.157 31.700 0.069 0.000 0.923 47 I N 1.388 121.986 120.570 0.047 0.000 2.529 47 I HA 0.110 4.280 4.170 -0.000 0.000 0.284 47 I C 0.759 176.824 176.117 -0.087 0.000 1.082 47 I CA 0.591 61.827 61.300 -0.107 0.000 1.406 47 I CB 0.343 38.201 38.000 -0.237 0.000 1.405 47 I HN 0.251 nan 8.210 nan 0.000 0.548 48 S N 6.661 122.297 115.700 -0.107 0.000 2.707 48 S HA 0.592 5.062 4.470 -0.000 0.000 0.312 48 S C -0.775 173.705 174.600 -0.199 0.000 1.116 48 S CA -0.598 57.527 58.200 -0.125 0.000 1.078 48 S CB 0.662 63.812 63.200 -0.084 0.000 0.997 48 S HN 0.389 nan 8.310 nan 0.000 0.477 49 V N 3.214 122.953 119.914 -0.290 0.000 2.409 49 V HA 0.885 5.005 4.120 -0.000 0.000 0.291 49 V C -0.272 175.475 176.094 -0.577 0.000 1.020 49 V CA -0.681 61.296 62.300 -0.538 0.000 0.848 49 V CB 1.128 32.488 31.823 -0.772 0.000 0.990 49 V HN 0.862 nan 8.190 nan 0.000 0.430 50 S N 4.727 120.133 115.700 -0.489 0.000 2.653 50 S HA 0.702 5.172 4.470 -0.000 0.000 0.272 50 S C -1.054 173.463 174.600 -0.137 0.000 1.221 50 S CA -0.599 57.433 58.200 -0.280 0.000 1.149 50 S CB 0.195 63.316 63.200 -0.132 0.000 1.029 50 S HN 0.660 nan 8.310 nan 0.000 0.481 51 Y N 1.569 121.838 120.300 -0.053 0.000 2.387 51 Y HA 0.566 5.115 4.550 -0.001 0.000 0.330 51 Y C 0.529 176.424 175.900 -0.009 0.000 1.133 51 Y CA -1.840 56.231 58.100 -0.048 0.000 1.152 51 Y CB 0.837 39.242 38.460 -0.092 0.000 1.215 51 Y HN 0.593 nan 8.280 nan 0.000 0.466 52 N N 4.629 123.454 118.700 0.209 0.000 2.457 52 N HA 0.205 4.944 4.740 -0.000 0.000 0.250 52 N C -1.987 173.640 175.510 0.196 0.000 0.982 52 N CA -2.355 50.787 53.050 0.153 0.000 0.941 52 N CB 1.611 40.173 38.487 0.125 0.000 1.120 52 N HN 0.292 nan 8.380 nan 0.000 0.505 53 P HA -0.140 nan 4.420 nan 0.000 0.222 53 P C 0.715 178.139 177.300 0.207 0.000 1.142 53 P CA 0.815 64.036 63.100 0.202 0.000 0.788 53 P CB 0.300 32.073 31.700 0.122 0.000 0.767 54 A N 0.261 123.178 122.820 0.161 0.000 2.168 54 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 54 A C 2.083 179.764 177.584 0.162 0.000 1.152 54 A CA 1.693 53.810 52.037 0.133 0.000 0.716 54 A CB -1.519 17.540 19.000 0.099 0.000 0.794 54 A HN 0.389 nan 8.150 nan 0.000 0.465 55 T N -2.490 112.209 114.554 0.243 0.000 3.113 55 T HA 0.452 4.802 4.350 -0.000 0.000 0.256 55 T C 0.874 175.753 174.700 0.299 0.000 1.131 55 T CA 0.390 62.668 62.100 0.298 0.000 1.074 55 T CB -0.496 68.586 68.868 0.356 0.000 0.944 55 T HN 0.596 nan 8.240 nan 0.000 0.516 56 A N 1.233 124.173 122.820 0.200 0.000 2.520 56 A HA 0.418 4.738 4.320 -0.000 0.000 0.245 56 A C 1.220 178.741 177.584 -0.104 0.000 1.072 56 A CA -0.016 51.891 52.037 -0.216 0.000 0.761 56 A CB 0.266 19.310 19.000 0.075 0.000 1.004 56 A HN 0.526 nan 8.150 nan 0.000 0.499 57 K N 0.914 121.202 120.400 -0.187 0.000 2.524 57 K HA 0.223 4.543 4.320 -0.000 0.000 0.210 57 K C 0.269 176.877 176.600 0.012 0.000 1.340 57 K CA 0.592 56.859 56.287 -0.034 0.000 0.880 57 K CB 0.394 32.897 32.500 0.004 0.000 1.616 57 K HN 0.823 nan 8.250 nan 0.000 0.457 58 E N 0.479 120.670 120.200 -0.014 0.000 2.372 58 E HA 0.300 4.649 4.350 -0.000 0.000 0.279 58 E C -1.869 174.710 176.600 -0.035 0.000 0.946 58 E CA -0.674 55.742 56.400 0.026 0.000 0.769 58 E CB 2.053 31.768 29.700 0.025 0.000 1.230 58 E HN 0.229 nan 8.360 nan 0.000 0.442 59 I N 5.037 125.598 120.570 -0.015 0.000 2.493 59 I HA 0.614 4.784 4.170 -0.000 0.000 0.298 59 I C -1.150 174.957 176.117 -0.018 0.000 0.998 59 I CA -0.863 60.380 61.300 -0.096 0.000 1.137 59 I CB 1.132 39.019 38.000 -0.188 0.000 1.310 59 I HN 0.642 nan 8.210 nan 0.000 0.445 60 I N 6.889 127.465 120.570 0.010 0.000 2.752 60 I HA 0.341 4.510 4.170 -0.000 0.000 0.295 60 I C -1.543 174.569 176.117 -0.009 0.000 1.219 60 I CA -0.727 60.572 61.300 -0.001 0.000 1.030 60 I CB 2.012 40.010 38.000 -0.004 0.000 1.259 60 I HN 0.559 nan 8.210 nan 0.000 0.423 61 N N 6.247 124.924 118.700 -0.037 0.000 2.414 61 N HA 0.189 4.928 4.740 -0.000 0.000 0.256 61 N C 0.074 175.492 175.510 -0.152 0.000 1.029 61 N CA -0.244 52.770 53.050 -0.059 0.000 0.948 61 N CB 1.631 40.091 38.487 -0.045 0.000 1.102 61 N HN 0.514 nan 8.380 nan 0.000 0.496 62 V N 1.820 121.551 119.914 -0.305 0.000 3.249 62 V HA 0.452 4.572 4.120 -0.000 0.000 0.338 62 V C 1.338 177.201 176.094 -0.385 0.000 1.363 62 V CA 0.340 62.409 62.300 -0.385 0.000 1.205 62 V CB -0.413 31.033 31.823 -0.627 0.000 1.164 62 V HN 0.768 nan 8.190 nan 0.000 0.458 63 G N 2.545 111.188 108.800 -0.261 0.000 3.444 63 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.222 63 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.222 63 G C 0.791 175.587 174.900 -0.174 0.000 1.358 63 G CA 1.409 46.397 45.100 -0.187 0.000 0.880 63 G HN 1.144 nan 8.290 nan 0.000 0.555 64 H N -0.234 118.702 119.070 -0.223 0.000 2.592 64 H HA 0.725 5.281 4.556 -0.000 0.000 0.265 64 H C 1.074 176.274 175.328 -0.214 0.000 0.955 64 H CA 1.280 57.217 56.048 -0.185 0.000 1.175 64 H CB 0.325 29.964 29.762 -0.204 0.000 1.433 64 H HN 0.844 nan 8.280 nan 0.000 0.537 65 S N -0.710 114.625 115.700 -0.608 0.000 2.714 65 S HA 0.481 4.951 4.470 -0.000 0.000 0.280 65 S C -2.032 172.401 174.600 -0.279 0.000 1.200 65 S CA -0.558 57.398 58.200 -0.407 0.000 0.900 65 S CB 0.169 63.021 63.200 -0.579 0.000 1.235 65 S HN 0.394 nan 8.310 nan 0.000 0.512 66 F N 0.383 120.211 119.950 -0.203 0.000 2.588 66 F HA 0.815 5.342 4.527 0.000 0.000 0.310 66 F C -0.923 174.851 175.800 -0.044 0.000 1.082 66 F CA -0.667 57.218 58.000 -0.191 0.000 0.929 66 F CB 1.043 40.008 39.000 -0.058 0.000 1.254 66 F HN 0.663 nan 8.300 nan 0.000 0.455 67 H N 1.180 120.198 119.070 -0.086 0.000 2.622 67 H HA 0.714 5.270 4.556 -0.000 0.000 0.363 67 H C -1.338 173.858 175.328 -0.221 0.000 1.151 67 H CA -1.482 54.445 56.048 -0.201 0.000 1.184 67 H CB 2.634 32.339 29.762 -0.096 0.000 1.643 67 H HN 0.595 nan 8.280 nan 0.000 0.531 68 V N 3.823 123.515 119.914 -0.370 0.000 2.313 68 V HA 0.136 4.256 4.120 -0.000 0.000 0.278 68 V C -0.228 175.672 176.094 -0.324 0.000 1.017 68 V CA -0.831 61.112 62.300 -0.596 0.000 0.823 68 V CB 0.729 31.746 31.823 -1.343 0.000 1.010 68 V HN 0.727 nan 8.190 nan 0.000 0.443 69 N N 3.520 122.118 118.700 -0.170 0.000 2.492 69 N HA 0.638 5.378 4.740 -0.000 0.000 0.289 69 N C -0.958 174.494 175.510 -0.095 0.000 1.133 69 N CA -0.231 52.838 53.050 0.031 0.000 0.961 69 N CB 1.940 40.489 38.487 0.103 0.000 1.186 69 N HN 0.359 nan 8.380 nan 0.000 0.493 70 F N 0.032 120.047 119.950 0.109 0.000 2.561 70 F HA 0.297 4.824 4.527 -0.000 0.000 0.321 70 F C 0.745 176.636 175.800 0.152 0.000 1.065 70 F CA -0.913 57.166 58.000 0.131 0.000 0.934 70 F CB 1.054 40.110 39.000 0.093 0.000 1.215 70 F HN 0.228 nan 8.300 nan 0.000 0.471 71 E N 1.577 121.951 120.200 0.289 0.000 2.351 71 E HA 0.067 4.417 4.350 -0.000 0.000 0.266 71 E C -0.524 176.228 176.600 0.254 0.000 1.031 71 E CA 0.150 56.684 56.400 0.223 0.000 0.911 71 E CB 0.328 30.127 29.700 0.165 0.000 0.986 71 E HN 0.451 nan 8.360 nan 0.000 0.446 72 D N 2.404 122.964 120.400 0.268 0.000 2.772 72 D HA -0.030 4.610 4.640 -0.000 0.000 0.272 72 D C 0.241 176.712 176.300 0.284 0.000 1.314 72 D CA -0.284 53.900 54.000 0.307 0.000 0.835 72 D CB -0.402 40.714 40.800 0.527 0.000 1.080 72 D HN 0.446 nan 8.370 nan 0.000 0.482 73 N N 0.292 119.106 118.700 0.190 0.000 2.416 73 N HA -0.045 4.694 4.740 -0.000 0.000 0.177 73 N C -0.154 175.425 175.510 0.116 0.000 1.036 73 N CA 0.449 53.593 53.050 0.157 0.000 0.901 73 N CB 0.142 38.697 38.487 0.113 0.000 0.976 73 N HN 0.274 nan 8.380 nan 0.000 0.444 74 D N -2.196 118.253 120.400 0.081 0.000 2.744 74 D HA 0.255 4.895 4.640 -0.000 0.000 0.304 74 D C -0.970 175.319 176.300 -0.018 0.000 1.179 74 D CA -0.934 53.083 54.000 0.029 0.000 1.024 74 D CB 0.061 40.882 40.800 0.034 0.000 1.453 74 D HN -0.193 nan 8.370 nan 0.000 0.529 75 N N -1.058 117.618 118.700 -0.041 0.000 2.378 75 N HA 0.218 4.958 4.740 -0.000 0.000 0.243 75 N C 0.623 176.124 175.510 -0.015 0.000 1.137 75 N CA -0.097 52.914 53.050 -0.064 0.000 0.862 75 N CB 0.082 38.515 38.487 -0.090 0.000 1.116 75 N HN 0.262 nan 8.380 nan 0.000 0.499 76 R N -0.710 119.801 120.500 0.019 0.000 2.096 76 R HA 0.088 4.428 4.340 -0.000 0.000 0.235 76 R C -0.145 176.195 176.300 0.067 0.000 1.127 76 R CA 0.837 56.964 56.100 0.045 0.000 0.968 76 R CB 0.133 30.474 30.300 0.068 0.000 0.861 76 R HN 0.014 nan 8.270 nan 0.000 0.440 77 S N 0.552 116.300 115.700 0.079 0.000 2.530 77 S HA 0.408 4.877 4.470 -0.000 0.000 0.322 77 S C -0.547 174.142 174.600 0.148 0.000 1.085 77 S CA -0.804 57.489 58.200 0.155 0.000 1.096 77 S CB 1.814 65.070 63.200 0.094 0.000 0.988 77 S HN 0.133 nan 8.310 nan 0.000 0.466 78 V N 1.328 121.349 119.914 0.178 0.000 3.130 78 V HA 0.838 4.957 4.120 -0.000 0.000 0.310 78 V C -1.263 174.870 176.094 0.065 0.000 1.158 78 V CA -1.213 61.148 62.300 0.102 0.000 1.029 78 V CB 1.808 33.619 31.823 -0.021 0.000 1.057 78 V HN 0.615 nan 8.190 nan 0.000 0.436 79 L N 2.446 123.638 121.223 -0.052 0.000 2.341 79 L HA 0.919 5.259 4.340 -0.000 0.000 0.278 79 L C -0.401 176.366 176.870 -0.171 0.000 1.005 79 L CA -0.084 54.619 54.840 -0.229 0.000 0.818 79 L CB 1.416 43.078 42.059 -0.660 0.000 1.259 79 L HN 1.101 nan 8.230 nan 0.000 0.418 80 K N 3.101 123.442 120.400 -0.100 0.000 2.522 80 K HA 0.968 5.288 4.320 -0.000 0.000 0.275 80 K C -0.169 176.462 176.600 0.052 0.000 1.006 80 K CA -0.546 55.747 56.287 0.010 0.000 0.890 80 K CB 1.321 33.815 32.500 -0.010 0.000 1.475 80 K HN 1.101 nan 8.250 nan 0.000 0.441 81 G N -0.354 108.507 108.800 0.102 0.000 2.568 81 G HA2 0.201 4.161 3.960 -0.000 0.000 0.222 81 G HA3 0.201 4.161 3.960 -0.000 0.000 0.222 81 G C 0.551 175.459 174.900 0.013 0.000 1.321 81 G CA 0.191 45.321 45.100 0.050 0.000 0.893 81 G HN 1.809 nan 8.290 nan 0.000 0.569 82 G N -0.544 108.229 108.800 -0.045 0.000 2.596 82 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.295 82 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.295 82 G C -0.409 174.371 174.900 -0.200 0.000 1.240 82 G CA 1.665 46.681 45.100 -0.140 0.000 0.985 82 G HN 1.589 nan 8.290 nan 0.000 0.555 83 P HA 0.280 nan 4.420 nan 0.000 0.257 83 P C -0.093 176.938 177.300 -0.447 0.000 1.281 83 P CA 0.189 63.017 63.100 -0.454 0.000 0.826 83 P CB -0.023 31.391 31.700 -0.478 0.000 1.237 84 F N 1.160 121.090 119.950 -0.032 0.000 2.385 84 F HA 0.251 4.777 4.527 -0.002 0.000 0.336 84 F C 1.937 177.756 175.800 0.031 0.000 1.100 84 F CA -0.611 57.400 58.000 0.017 0.000 1.116 84 F CB 0.826 39.836 39.000 0.015 0.000 1.166 84 F HN -0.176 nan 8.300 nan 0.000 0.511 85 S N -1.133 114.712 115.700 0.243 0.000 2.502 85 S HA 0.105 4.575 4.470 -0.000 0.000 0.215 85 S C -0.007 174.655 174.600 0.103 0.000 1.009 85 S CA -0.130 58.145 58.200 0.125 0.000 0.908 85 S CB -0.408 62.841 63.200 0.081 0.000 0.801 85 S HN 0.692 nan 8.310 nan 0.000 0.505 86 D N 0.757 121.240 120.400 0.138 0.000 2.450 86 D HA 0.449 5.088 4.640 -0.000 0.000 0.238 86 D C -1.061 175.264 176.300 0.042 0.000 1.020 86 D CA -0.627 53.391 54.000 0.031 0.000 1.010 86 D CB 1.624 42.385 40.800 -0.065 0.000 1.342 86 D HN 0.018 nan 8.370 nan 0.000 0.530 87 S N -0.430 115.228 115.700 -0.069 0.000 2.586 87 S HA 0.353 4.822 4.470 -0.000 0.000 0.274 87 S C -0.905 173.564 174.600 -0.218 0.000 1.281 87 S CA -0.468 57.682 58.200 -0.083 0.000 1.035 87 S CB 0.287 63.427 63.200 -0.100 0.000 0.962 87 S HN 0.310 nan 8.310 nan 0.000 0.512 88 Y N 0.975 121.067 120.300 -0.347 0.000 2.393 88 Y HA 0.450 5.000 4.550 0.000 0.000 0.341 88 Y C 0.517 176.258 175.900 -0.266 0.000 0.988 88 Y CA -0.851 57.032 58.100 -0.362 0.000 1.078 88 Y CB 1.120 39.283 38.460 -0.494 0.000 1.203 88 Y HN 0.506 nan 8.280 nan 0.000 0.453 89 R N 3.413 123.737 120.500 -0.294 0.000 2.254 89 R HA 0.392 4.731 4.340 -0.000 0.000 0.318 89 R C -0.950 175.318 176.300 -0.053 0.000 1.031 89 R CA -0.859 55.052 56.100 -0.314 0.000 0.905 89 R CB 0.500 30.314 30.300 -0.810 0.000 1.050 89 R HN 0.725 nan 8.270 nan 0.000 0.456 90 L N 6.165 127.395 121.223 0.011 0.000 2.453 90 L HA 0.127 4.466 4.340 -0.000 0.000 0.272 90 L C -0.219 176.626 176.870 -0.042 0.000 1.182 90 L CA 0.763 55.454 54.840 -0.248 0.000 0.858 90 L CB 0.471 42.179 42.059 -0.586 0.000 1.120 90 L HN 0.838 nan 8.230 nan 0.000 0.474 91 F N 1.507 121.344 119.950 -0.188 0.000 2.925 91 F HA 0.461 4.989 4.527 0.001 0.000 0.359 91 F C -0.053 175.839 175.800 0.154 0.000 1.038 91 F CA -0.151 57.906 58.000 0.094 0.000 1.130 91 F CB -0.275 38.888 39.000 0.272 0.000 1.093 91 F HN 0.565 nan 8.300 nan 0.000 0.561 92 Q N 0.969 120.465 119.800 -0.506 0.000 2.848 92 Q HA 0.433 4.773 4.340 -0.000 0.000 0.288 92 Q C -2.225 173.580 176.000 -0.325 0.000 0.907 92 Q CA -0.784 54.855 55.803 -0.274 0.000 0.792 92 Q CB 2.428 30.921 28.738 -0.408 0.000 1.534 92 Q HN 0.316 nan 8.270 nan 0.000 0.419 93 F N 0.929 120.732 119.950 -0.245 0.000 2.619 93 F HA 0.807 5.333 4.527 -0.001 0.000 0.308 93 F C -1.257 174.327 175.800 -0.361 0.000 1.097 93 F CA -0.426 57.343 58.000 -0.385 0.000 0.953 93 F CB 1.422 40.273 39.000 -0.249 0.000 1.287 93 F HN 0.743 nan 8.300 nan 0.000 0.446 94 H N -0.048 118.865 119.070 -0.261 0.000 2.905 94 H HA 0.658 5.214 4.556 -0.001 0.000 0.280 94 H C -2.185 172.771 175.328 -0.620 0.000 1.445 94 H CA -1.029 54.718 56.048 -0.501 0.000 1.165 94 H CB 1.778 31.341 29.762 -0.332 0.000 1.857 94 H HN 0.637 nan 8.280 nan 0.000 0.567 95 F N -0.496 119.426 119.950 -0.048 0.000 2.664 95 F HA 0.544 5.071 4.527 0.001 0.000 0.329 95 F C 0.039 175.734 175.800 -0.175 0.000 1.090 95 F CA -0.702 57.300 58.000 0.004 0.000 0.978 95 F CB 1.863 40.830 39.000 -0.054 0.000 1.378 95 F HN 0.413 nan 8.300 nan 0.000 0.495 96 H N -0.512 118.708 119.070 0.250 0.000 2.806 96 H HA 0.366 4.922 4.556 -0.001 0.000 0.367 96 H C -1.617 173.856 175.328 0.242 0.000 1.136 96 H CA -0.886 55.154 56.048 -0.013 0.000 1.178 96 H CB 2.430 32.190 29.762 -0.004 0.000 1.718 96 H HN 0.789 nan 8.280 nan 0.000 0.540 97 W N 1.369 122.791 121.300 0.204 0.000 3.018 97 W HA 0.706 5.366 4.660 0.000 0.000 0.352 97 W C -0.894 175.767 176.519 0.237 0.000 1.230 97 W CA -1.256 56.231 57.345 0.236 0.000 1.162 97 W CB 0.534 30.157 29.460 0.272 0.000 1.483 97 W HN 0.717 nan 8.180 nan 0.000 0.584 98 G N -0.248 108.869 108.800 0.529 0.000 2.788 98 G HA2 0.425 4.385 3.960 -0.000 0.000 0.293 98 G HA3 0.425 4.385 3.960 -0.000 0.000 0.293 98 G C -0.079 175.122 174.900 0.500 0.000 1.305 98 G CA -0.482 44.915 45.100 0.495 0.000 1.005 98 G HN 0.571 nan 8.290 nan 0.000 0.496 99 S N -1.023 114.996 115.700 0.532 0.000 2.382 99 S HA -0.021 4.448 4.470 -0.000 0.000 0.228 99 S C 1.500 176.202 174.600 0.171 0.000 1.027 99 S CA 1.672 60.106 58.200 0.391 0.000 0.991 99 S CB -0.328 63.095 63.200 0.371 0.000 0.823 99 S HN 1.058 nan 8.310 nan 0.000 0.469 100 T N -0.908 113.576 114.554 -0.116 0.000 2.858 100 T HA 0.431 4.781 4.350 -0.000 0.000 0.285 100 T C 0.303 174.852 174.700 -0.252 0.000 1.052 100 T CA -0.918 61.050 62.100 -0.221 0.000 1.009 100 T CB 0.895 69.585 68.868 -0.296 0.000 1.241 100 T HN -0.140 nan 8.240 nan 0.000 0.542 101 N N 0.079 118.695 118.700 -0.141 0.000 2.457 101 N HA 0.003 4.743 4.740 -0.000 0.000 0.180 101 N C 1.399 176.855 175.510 -0.091 0.000 1.050 101 N CA 0.487 53.497 53.050 -0.066 0.000 0.906 101 N CB -0.245 38.224 38.487 -0.029 0.000 0.968 101 N HN 0.831 nan 8.380 nan 0.000 0.445 102 E N 0.461 120.551 120.200 -0.183 0.000 2.418 102 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 102 E C -0.648 175.943 176.600 -0.015 0.000 1.026 102 E CA 0.447 56.785 56.400 -0.102 0.000 0.862 102 E CB 0.080 29.738 29.700 -0.069 0.000 0.799 102 E HN 0.575 nan 8.360 nan 0.000 0.518 103 H N -4.517 114.600 119.070 0.079 0.000 3.085 103 H HA 0.541 5.097 4.556 -0.000 0.000 0.356 103 H C 0.116 175.529 175.328 0.141 0.000 1.178 103 H CA -0.523 55.580 56.048 0.091 0.000 1.214 103 H CB 1.370 31.162 29.762 0.050 0.000 1.881 103 H HN -0.046 nan 8.280 nan 0.000 0.538 104 G N 1.128 110.136 108.800 0.348 0.000 4.397 104 G HA2 0.052 4.012 3.960 -0.000 0.000 0.149 104 G HA3 0.052 4.012 3.960 -0.000 0.000 0.149 104 G C 0.049 175.127 174.900 0.297 0.000 0.854 104 G CA 0.108 45.418 45.100 0.350 0.000 0.842 104 G HN 0.984 nan 8.290 nan 0.000 0.432 105 S N 0.072 115.938 115.700 0.278 0.000 2.624 105 S HA 0.546 5.015 4.470 -0.000 0.000 0.263 105 S C 0.722 175.405 174.600 0.138 0.000 1.287 105 S CA 0.321 58.664 58.200 0.237 0.000 0.990 105 S CB 2.093 65.457 63.200 0.275 0.000 0.950 105 S HN 0.230 nan 8.310 nan 0.000 0.561 106 E N 0.137 120.384 120.200 0.079 0.000 2.134 106 E HA 0.082 4.432 4.350 -0.000 0.000 0.194 106 E C -0.109 176.409 176.600 -0.137 0.000 0.937 106 E CA 0.288 56.650 56.400 -0.063 0.000 0.874 106 E CB -0.196 29.406 29.700 -0.163 0.000 0.853 106 E HN 0.748 nan 8.360 nan 0.000 0.471 107 H N 0.715 119.759 119.070 -0.044 0.000 2.607 107 H HA 0.165 4.720 4.556 -0.001 0.000 0.367 107 H C 0.114 175.433 175.328 -0.016 0.000 1.181 107 H CA 0.496 56.496 56.048 -0.081 0.000 1.402 107 H CB 0.945 30.649 29.762 -0.096 0.000 1.474 107 H HN 0.041 nan 8.280 nan 0.000 0.596 108 T N -1.403 113.187 114.554 0.060 0.000 2.906 108 T HA 0.630 4.980 4.350 -0.000 0.000 0.295 108 T C -1.010 173.699 174.700 0.015 0.000 1.075 108 T CA -1.008 61.142 62.100 0.083 0.000 1.005 108 T CB 1.154 70.047 68.868 0.043 0.000 1.136 108 T HN 0.280 nan 8.240 nan 0.000 0.498 109 V N 2.237 122.195 119.914 0.074 0.000 2.407 109 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 109 V C -0.396 175.703 176.094 0.009 0.000 1.018 109 V CA -0.646 61.641 62.300 -0.023 0.000 0.842 109 V CB 0.907 32.768 31.823 0.063 0.000 0.996 109 V HN 1.135 nan 8.190 nan 0.000 0.426 110 D N 4.382 124.746 120.400 -0.059 0.000 2.708 110 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 110 D C 1.376 177.670 176.300 -0.010 0.000 1.146 110 D CA 1.669 55.650 54.000 -0.031 0.000 0.662 110 D CB -0.948 39.853 40.800 0.001 0.000 1.059 110 D HN 1.408 nan 8.370 nan 0.000 0.428 111 G N -2.042 106.748 108.800 -0.016 0.000 2.205 111 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.261 111 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.261 111 G C 0.474 175.385 174.900 0.020 0.000 0.980 111 G CA 0.314 45.410 45.100 -0.006 0.000 0.632 111 G HN 0.610 nan 8.290 nan 0.000 0.533 112 V N 1.698 121.640 119.914 0.046 0.000 2.455 112 V HA 0.427 4.547 4.120 -0.000 0.000 0.273 112 V C 0.753 176.919 176.094 0.121 0.000 1.045 112 V CA -0.006 62.323 62.300 0.049 0.000 0.976 112 V CB 1.494 33.334 31.823 0.029 0.000 0.993 112 V HN 0.397 nan 8.190 nan 0.000 0.475 113 K N 3.792 124.243 120.400 0.086 0.000 2.130 113 K HA 0.465 4.785 4.320 -0.000 0.000 0.268 113 K C -1.145 175.547 176.600 0.154 0.000 0.983 113 K CA -0.529 55.862 56.287 0.174 0.000 0.893 113 K CB 0.904 33.485 32.500 0.135 0.000 1.066 113 K HN 0.538 nan 8.250 nan 0.000 0.450 114 Y N 0.218 120.590 120.300 0.119 0.000 2.496 114 Y HA 0.123 4.673 4.550 0.000 0.000 0.325 114 Y C 1.641 177.631 175.900 0.150 0.000 1.271 114 Y CA -0.330 57.849 58.100 0.131 0.000 1.368 114 Y CB 1.449 39.999 38.460 0.150 0.000 1.415 114 Y HN 0.664 nan 8.280 nan 0.000 0.527 115 S N -0.142 115.748 115.700 0.315 0.000 2.406 115 S HA 0.284 4.754 4.470 -0.000 0.000 0.228 115 S C 0.350 175.145 174.600 0.326 0.000 1.020 115 S CA 0.934 59.282 58.200 0.247 0.000 0.965 115 S CB -0.107 63.206 63.200 0.188 0.000 0.798 115 S HN 0.671 nan 8.310 nan 0.000 0.488 116 A N 0.221 123.265 122.820 0.374 0.000 2.493 116 A HA 0.769 5.088 4.320 -0.000 0.000 0.300 116 A C -1.554 176.257 177.584 0.377 0.000 1.152 116 A CA -0.690 51.604 52.037 0.427 0.000 0.643 116 A CB 1.163 20.476 19.000 0.521 0.000 1.316 116 A HN 0.125 nan 8.150 nan 0.000 0.469 117 E N -0.652 119.783 120.200 0.391 0.000 2.352 117 E HA 0.515 4.864 4.350 -0.000 0.000 0.280 117 E C -2.132 174.609 176.600 0.235 0.000 0.930 117 E CA -0.620 55.938 56.400 0.264 0.000 0.765 117 E CB 2.037 31.824 29.700 0.145 0.000 1.219 117 E HN 0.802 nan 8.360 nan 0.000 0.434 118 L N 3.787 125.115 121.223 0.176 0.000 2.317 118 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 118 L C -1.552 175.336 176.870 0.031 0.000 1.024 118 L CA -0.086 54.743 54.840 -0.017 0.000 0.810 118 L CB 1.206 43.294 42.059 0.047 0.000 1.240 118 L HN 0.635 nan 8.230 nan 0.000 0.427 119 H N 3.641 122.616 119.070 -0.159 0.000 2.609 119 H HA 0.619 5.175 4.556 0.000 0.000 0.344 119 H C -1.208 173.906 175.328 -0.355 0.000 1.040 119 H CA -1.140 54.805 56.048 -0.172 0.000 1.216 119 H CB 2.030 31.683 29.762 -0.182 0.000 1.529 119 H HN 0.432 nan 8.280 nan 0.000 0.519 120 V N 2.978 122.822 119.914 -0.118 0.000 2.326 120 V HA 0.454 4.574 4.120 -0.000 0.000 0.281 120 V C 0.059 175.912 176.094 -0.402 0.000 1.015 120 V CA -0.673 61.474 62.300 -0.256 0.000 0.823 120 V CB 0.947 32.694 31.823 -0.127 0.000 1.009 120 V HN 0.858 nan 8.190 nan 0.000 0.436 121 A N 4.312 126.724 122.820 -0.680 0.000 2.303 121 A HA 0.887 5.207 4.320 -0.000 0.000 0.317 121 A C -0.608 176.410 177.584 -0.943 0.000 1.149 121 A CA -0.235 51.368 52.037 -0.724 0.000 0.822 121 A CB 0.485 18.974 19.000 -0.852 0.000 1.131 121 A HN 0.963 nan 8.150 nan 0.000 0.493 122 H N -0.011 119.042 119.070 -0.029 0.000 2.980 122 H HA 0.685 5.240 4.556 -0.001 0.000 0.367 122 H C -0.891 174.784 175.328 0.578 0.000 1.206 122 H CA -0.572 55.639 56.048 0.272 0.000 1.126 122 H CB 1.168 30.944 29.762 0.022 0.000 1.838 122 H HN 0.902 nan 8.280 nan 0.000 0.552 123 W N 0.536 122.103 121.300 0.445 0.000 2.864 123 W HA 0.421 5.079 4.660 -0.003 0.000 0.343 123 W C -0.875 175.643 176.519 -0.002 0.000 1.109 123 W CA -0.870 56.597 57.345 0.204 0.000 1.192 123 W CB 1.220 30.631 29.460 -0.082 0.000 1.426 123 W HN 0.474 nan 8.180 nan 0.000 0.529 124 N N 2.344 121.093 118.700 0.082 0.000 2.454 124 N HA -0.049 4.690 4.740 -0.000 0.000 0.285 124 N C 1.081 176.508 175.510 -0.139 0.000 1.233 124 N CA 0.595 53.350 53.050 -0.490 0.000 1.036 124 N CB 0.484 38.789 38.487 -0.302 0.000 1.423 124 N HN 0.459 nan 8.380 nan 0.000 0.495 125 S N 1.253 116.616 115.700 -0.562 0.000 2.603 125 S HA 0.079 4.549 4.470 -0.000 0.000 0.220 125 S C 1.523 175.975 174.600 -0.248 0.000 0.967 125 S CA 0.212 58.119 58.200 -0.489 0.000 0.920 125 S CB 0.271 62.952 63.200 -0.864 0.000 0.773 125 S HN 0.442 nan 8.310 nan 0.000 0.529 126 A N 1.821 124.461 122.820 -0.300 0.000 1.984 126 A HA 0.293 4.612 4.320 -0.000 0.000 0.214 126 A C 2.098 179.536 177.584 -0.242 0.000 1.173 126 A CA 0.801 52.693 52.037 -0.241 0.000 0.673 126 A CB -0.194 18.655 19.000 -0.252 0.000 0.830 126 A HN 0.483 nan 8.150 nan 0.000 0.453 127 K N -2.329 117.857 120.400 -0.357 0.000 2.370 127 K HA 0.189 4.509 4.320 -0.000 0.000 0.194 127 K C -0.729 175.430 176.600 -0.736 0.000 1.070 127 K CA 0.046 55.983 56.287 -0.583 0.000 0.998 127 K CB 0.259 32.268 32.500 -0.818 0.000 0.911 127 K HN 0.422 nan 8.250 nan 0.000 0.533 128 Y N -0.975 119.352 120.300 0.045 0.000 2.630 128 Y HA 0.296 4.845 4.550 -0.002 0.000 0.337 128 Y C 0.895 176.917 175.900 0.204 0.000 1.051 128 Y CA -1.056 57.097 58.100 0.088 0.000 1.121 128 Y CB 2.129 40.629 38.460 0.065 0.000 1.299 128 Y HN -0.250 nan 8.280 nan 0.000 0.498 129 S N -0.227 115.636 115.700 0.272 0.000 2.523 129 S HA 0.180 4.650 4.470 -0.000 0.000 0.217 129 S C -0.211 174.428 174.600 0.065 0.000 0.996 129 S CA 0.238 58.564 58.200 0.210 0.000 0.921 129 S CB -0.014 63.243 63.200 0.095 0.000 0.829 129 S HN 0.615 nan 8.310 nan 0.000 0.495 130 S N -0.012 115.483 115.700 -0.342 0.000 2.567 130 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 130 S C 0.149 173.899 174.600 -1.417 0.000 1.152 130 S CA -0.809 56.863 58.200 -0.881 0.000 0.835 130 S CB 0.870 63.817 63.200 -0.422 0.000 1.115 130 S HN -0.012 nan 8.310 nan 0.000 0.459 131 L N 2.058 122.270 121.223 -1.685 0.000 2.017 131 L HA 0.165 4.505 4.340 -0.000 0.000 0.208 131 L C 2.668 179.088 176.870 -0.751 0.000 1.073 131 L CA 2.830 56.805 54.840 -1.442 0.000 0.745 131 L CB -1.413 39.906 42.059 -1.234 0.000 0.894 131 L HN 1.016 nan 8.230 nan 0.000 0.432 132 A N -0.679 121.814 122.820 -0.545 0.000 1.917 132 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 132 A C 2.358 179.734 177.584 -0.347 0.000 1.182 132 A CA 2.090 53.922 52.037 -0.342 0.000 0.633 132 A CB -0.800 18.054 19.000 -0.243 0.000 0.819 132 A HN 0.692 nan 8.150 nan 0.000 0.448 133 E N -0.394 119.576 120.200 -0.383 0.000 2.046 133 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 133 E C 2.084 178.353 176.600 -0.553 0.000 0.982 133 E CA 0.922 57.105 56.400 -0.363 0.000 0.800 133 E CB -0.262 29.298 29.700 -0.234 0.000 0.756 133 E HN 0.504 nan 8.360 nan 0.000 0.449 134 A N 1.194 123.662 122.820 -0.587 0.000 1.968 134 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 134 A C 2.390 179.709 177.584 -0.442 0.000 1.169 134 A CA 1.346 52.994 52.037 -0.647 0.000 0.638 134 A CB -0.643 18.254 19.000 -0.171 0.000 0.812 134 A HN 0.412 nan 8.150 nan 0.000 0.446 135 A N 0.513 123.106 122.820 -0.378 0.000 1.997 135 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 135 A C 2.258 179.607 177.584 -0.393 0.000 1.172 135 A CA 2.368 54.252 52.037 -0.255 0.000 0.645 135 A CB -0.780 18.121 19.000 -0.164 0.000 0.813 135 A HN 1.080 nan 8.150 nan 0.000 0.454 136 S N -1.683 113.632 115.700 -0.642 0.000 2.557 136 S HA 0.236 4.706 4.470 -0.000 0.000 0.223 136 S C 0.315 174.658 174.600 -0.428 0.000 0.969 136 S CA -0.498 57.203 58.200 -0.831 0.000 0.927 136 S CB 0.223 62.849 63.200 -0.957 0.000 0.806 136 S HN 0.298 nan 8.310 nan 0.000 0.489 137 K N 1.492 121.677 120.400 -0.359 0.000 2.156 137 K HA 0.603 4.922 4.320 -0.000 0.000 0.271 137 K C 1.184 177.747 176.600 -0.062 0.000 0.995 137 K CA 0.055 56.206 56.287 -0.225 0.000 0.890 137 K CB 1.268 33.529 32.500 -0.398 0.000 1.073 137 K HN 0.117 nan 8.250 nan 0.000 0.454 138 A N 2.284 125.110 122.820 0.010 0.000 1.948 138 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 138 A C 0.991 178.640 177.584 0.109 0.000 1.177 138 A CA 2.207 54.279 52.037 0.059 0.000 0.636 138 A CB -0.337 18.703 19.000 0.067 0.000 0.815 138 A HN 0.788 nan 8.150 nan 0.000 0.449 139 D N -1.654 118.847 120.400 0.169 0.000 2.463 139 D HA 0.235 4.875 4.640 -0.000 0.000 0.224 139 D C 1.197 177.713 176.300 0.361 0.000 1.174 139 D CA 0.588 54.746 54.000 0.264 0.000 0.829 139 D CB -0.584 40.371 40.800 0.259 0.000 0.993 139 D HN 0.238 nan 8.370 nan 0.000 0.497 140 G N 0.325 109.267 108.800 0.237 0.000 2.408 140 G HA2 0.153 4.113 3.960 -0.000 0.000 0.215 140 G HA3 0.153 4.113 3.960 -0.000 0.000 0.215 140 G C 0.706 175.800 174.900 0.323 0.000 1.156 140 G CA 0.219 45.444 45.100 0.208 0.000 0.793 140 G HN 0.262 nan 8.290 nan 0.000 0.535 141 L N -0.247 121.127 121.223 0.252 0.000 2.323 141 L HA 0.778 5.117 4.340 -0.000 0.000 0.265 141 L C -0.600 176.265 176.870 -0.008 0.000 1.012 141 L CA -1.157 53.815 54.840 0.220 0.000 0.820 141 L CB 2.473 44.598 42.059 0.109 0.000 1.334 141 L HN 0.040 nan 8.230 nan 0.000 0.427 142 A N 1.769 124.513 122.820 -0.127 0.000 2.402 142 A HA 0.769 5.089 4.320 -0.000 0.000 0.291 142 A C -1.277 176.153 177.584 -0.257 0.000 1.051 142 A CA -0.429 51.364 52.037 -0.406 0.000 0.716 142 A CB 1.614 19.970 19.000 -1.073 0.000 1.223 142 A HN 0.338 nan 8.150 nan 0.000 0.425 143 V N 3.733 123.351 119.914 -0.494 0.000 2.588 143 V HA 0.450 4.570 4.120 -0.000 0.000 0.304 143 V C -0.271 175.638 176.094 -0.307 0.000 1.042 143 V CA -0.368 61.623 62.300 -0.514 0.000 0.877 143 V CB 1.760 32.906 31.823 -1.129 0.000 0.996 143 V HN 0.791 nan 8.190 nan 0.000 0.425 144 I N 3.569 124.106 120.570 -0.054 0.000 2.331 144 I HA 0.589 4.759 4.170 -0.000 0.000 0.292 144 I C 0.837 177.081 176.117 0.211 0.000 0.998 144 I CA 0.005 61.348 61.300 0.072 0.000 1.267 144 I CB 1.506 39.550 38.000 0.074 0.000 1.386 144 I HN 0.753 nan 8.210 nan 0.000 0.476 145 G N 5.514 114.506 108.800 0.320 0.000 2.415 145 G HA2 0.614 4.574 3.960 -0.000 0.000 0.327 145 G HA3 0.614 4.574 3.960 -0.000 0.000 0.327 145 G C -1.064 173.987 174.900 0.252 0.000 1.182 145 G CA -0.321 45.035 45.100 0.427 0.000 0.924 145 G HN 0.353 nan 8.290 nan 0.000 0.470 146 V N 3.399 123.449 119.914 0.227 0.000 2.483 146 V HA 0.346 4.465 4.120 -0.000 0.000 0.297 146 V C 0.124 176.295 176.094 0.129 0.000 1.027 146 V CA -0.669 61.719 62.300 0.147 0.000 0.855 146 V CB 1.465 33.366 31.823 0.131 0.000 0.995 146 V HN 0.650 nan 8.190 nan 0.000 0.424 147 L N 5.500 126.737 121.223 0.024 0.000 2.380 147 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 147 L C -0.009 176.885 176.870 0.039 0.000 1.138 147 L CA 0.243 55.023 54.840 -0.100 0.000 0.832 147 L CB 0.637 42.315 42.059 -0.636 0.000 1.124 147 L HN 0.524 nan 8.230 nan 0.000 0.454 148 M N 4.403 124.121 119.600 0.198 0.000 2.167 148 M HA 0.358 4.837 4.480 -0.000 0.000 0.333 148 M C -0.475 176.054 176.300 0.382 0.000 1.030 148 M CA -0.305 55.166 55.300 0.285 0.000 0.963 148 M CB 1.787 34.582 32.600 0.325 0.000 1.589 148 M HN 0.389 nan 8.290 nan 0.000 0.431 149 K N 3.087 123.700 120.400 0.356 0.000 2.240 149 K HA 0.445 4.765 4.320 -0.000 0.000 0.271 149 K C -0.802 175.899 176.600 0.168 0.000 1.018 149 K CA -0.542 55.931 56.287 0.309 0.000 0.874 149 K CB 1.654 34.336 32.500 0.304 0.000 1.098 149 K HN 0.594 nan 8.250 nan 0.000 0.458 150 V N 4.401 124.386 119.914 0.119 0.000 2.694 150 V HA 0.350 4.470 4.120 -0.000 0.000 0.306 150 V C 0.544 176.667 176.094 0.048 0.000 1.054 150 V CA 1.845 64.186 62.300 0.068 0.000 1.161 150 V CB 0.410 32.257 31.823 0.040 0.000 0.916 150 V HN 1.102 nan 8.190 nan 0.000 0.490 151 G N 5.038 113.858 108.800 0.034 0.000 2.609 151 G HA2 0.147 4.107 3.960 -0.000 0.000 0.082 151 G HA3 0.147 4.107 3.960 -0.000 0.000 0.082 151 G C -0.556 174.354 174.900 0.016 0.000 1.075 151 G CA -0.420 44.695 45.100 0.026 0.000 1.172 151 G HN 0.635 nan 8.290 nan 0.000 0.532 152 E N 0.815 121.028 120.200 0.021 0.000 2.398 152 E HA 0.479 4.829 4.350 -0.000 0.000 0.263 152 E C 0.565 177.170 176.600 0.010 0.000 1.046 152 E CA 0.117 56.525 56.400 0.013 0.000 0.908 152 E CB 1.272 30.983 29.700 0.018 0.000 0.963 152 E HN 0.710 nan 8.360 nan 0.000 0.431 153 A N 3.081 125.899 122.820 -0.004 0.000 2.531 153 A HA -0.029 4.291 4.320 -0.000 0.000 0.236 153 A C 0.209 177.798 177.584 0.008 0.000 1.062 153 A CA -0.140 51.888 52.037 -0.014 0.000 0.760 153 A CB 0.101 19.087 19.000 -0.025 0.000 0.995 153 A HN 0.546 nan 8.150 nan 0.000 0.501 154 N N 2.891 121.597 118.700 0.011 0.000 2.501 154 N HA 0.274 5.014 4.740 -0.000 0.000 0.245 154 N C -1.770 173.768 175.510 0.047 0.000 0.974 154 N CA -2.246 50.831 53.050 0.044 0.000 0.941 154 N CB 1.457 39.987 38.487 0.071 0.000 1.122 154 N HN 0.311 nan 8.380 nan 0.000 0.507 155 P HA -0.106 nan 4.420 nan 0.000 0.225 155 P C 0.593 177.952 177.300 0.100 0.000 1.148 155 P CA 0.820 63.956 63.100 0.059 0.000 0.779 155 P CB 0.516 32.246 31.700 0.049 0.000 0.780 156 K N -0.149 120.327 120.400 0.126 0.000 2.362 156 K HA 0.033 4.353 4.320 -0.000 0.000 0.200 156 K C 1.974 178.729 176.600 0.258 0.000 1.046 156 K CA 0.684 57.085 56.287 0.190 0.000 0.952 156 K CB -0.417 32.192 32.500 0.181 0.000 0.753 156 K HN 0.351 nan 8.250 nan 0.000 0.466 157 L N 0.342 121.681 121.223 0.193 0.000 2.509 157 L HA 0.028 4.367 4.340 -0.000 0.000 0.222 157 L C 2.544 179.493 176.870 0.132 0.000 1.123 157 L CA 0.187 55.145 54.840 0.196 0.000 0.856 157 L CB -0.222 41.895 42.059 0.097 0.000 0.985 157 L HN 0.185 nan 8.230 nan 0.000 0.456 158 Q N 1.225 121.085 119.800 0.100 0.000 2.077 158 Q HA -0.301 4.039 4.340 -0.000 0.000 0.206 158 Q C 2.226 178.270 176.000 0.073 0.000 0.989 158 Q CA 1.998 57.836 55.803 0.058 0.000 0.853 158 Q CB 0.053 28.819 28.738 0.048 0.000 0.907 158 Q HN 0.368 nan 8.270 nan 0.000 0.418 159 K N -0.456 120.012 120.400 0.114 0.000 2.063 159 K HA -0.159 4.160 4.320 -0.000 0.000 0.208 159 K C 1.898 178.608 176.600 0.183 0.000 1.048 159 K CA 1.570 57.912 56.287 0.091 0.000 0.928 159 K CB -0.003 32.522 32.500 0.042 0.000 0.713 159 K HN 0.130 nan 8.250 nan 0.000 0.442 160 V N 1.738 121.787 119.914 0.224 0.000 2.307 160 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 160 V C 2.330 178.464 176.094 0.066 0.000 1.045 160 V CA 1.540 63.979 62.300 0.231 0.000 1.024 160 V CB -0.354 31.688 31.823 0.365 0.000 0.651 160 V HN 0.325 nan 8.190 nan 0.000 0.449 161 L N -0.177 121.061 121.223 0.025 0.000 2.083 161 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 161 L C 2.294 179.116 176.870 -0.081 0.000 1.083 161 L CA 1.463 56.252 54.840 -0.086 0.000 0.752 161 L CB -0.714 41.268 42.059 -0.128 0.000 0.899 161 L HN 0.345 nan 8.230 nan 0.000 0.433 162 D N 0.185 120.569 120.400 -0.026 0.000 2.224 162 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 162 D C 2.137 178.425 176.300 -0.021 0.000 0.965 162 D CA 1.280 55.265 54.000 -0.026 0.000 0.852 162 D CB 0.110 40.906 40.800 -0.007 0.000 0.947 162 D HN 0.293 nan 8.370 nan 0.000 0.494 163 A N 0.364 123.192 122.820 0.015 0.000 2.167 163 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 163 A C 2.209 179.753 177.584 -0.068 0.000 1.151 163 A CA 0.204 52.258 52.037 0.029 0.000 0.735 163 A CB -0.464 18.657 19.000 0.201 0.000 0.802 163 A HN 0.182 nan 8.150 nan 0.000 0.467 164 L N -0.235 120.900 121.223 -0.147 0.000 2.191 164 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 164 L C 2.644 179.432 176.870 -0.137 0.000 1.103 164 L CA 1.487 56.196 54.840 -0.218 0.000 0.769 164 L CB -0.580 41.310 42.059 -0.281 0.000 0.908 164 L HN 0.600 nan 8.230 nan 0.000 0.438 165 Q N 0.277 120.020 119.800 -0.096 0.000 2.437 165 Q HA -0.080 4.260 4.340 -0.000 0.000 0.210 165 Q C 1.731 177.698 176.000 -0.055 0.000 0.972 165 Q CA 1.427 57.188 55.803 -0.070 0.000 0.903 165 Q CB -0.554 28.150 28.738 -0.057 0.000 0.967 165 Q HN 0.354 nan 8.270 nan 0.000 0.486 166 A N 1.034 123.823 122.820 -0.052 0.000 2.220 166 A HA 0.321 4.640 4.320 -0.000 0.000 0.211 166 A C 1.230 178.791 177.584 -0.040 0.000 1.176 166 A CA 0.311 52.327 52.037 -0.036 0.000 0.834 166 A CB -0.077 18.911 19.000 -0.019 0.000 0.868 166 A HN 0.555 nan 8.150 nan 0.000 0.488 167 I N -4.753 115.780 120.570 -0.061 0.000 2.979 167 I HA 0.482 4.652 4.170 -0.000 0.000 0.337 167 I C 0.650 176.728 176.117 -0.064 0.000 1.453 167 I CA -0.501 60.764 61.300 -0.058 0.000 0.891 167 I CB 0.759 38.721 38.000 -0.064 0.000 1.887 167 I HN -0.219 nan 8.210 nan 0.000 0.546 168 K N 1.751 122.118 120.400 -0.055 0.000 2.057 168 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 168 K C 0.950 177.529 176.600 -0.034 0.000 1.049 168 K CA 1.931 58.189 56.287 -0.048 0.000 0.931 168 K CB -0.161 32.314 32.500 -0.041 0.000 0.714 168 K HN 0.769 nan 8.250 nan 0.000 0.440 169 T N -1.865 112.670 114.554 -0.032 0.000 2.945 169 T HA 0.307 4.657 4.350 -0.000 0.000 0.286 169 T C -0.364 174.314 174.700 -0.037 0.000 1.025 169 T CA -1.100 60.983 62.100 -0.029 0.000 1.039 169 T CB 1.612 70.465 68.868 -0.025 0.000 1.068 169 T HN 0.022 nan 8.240 nan 0.000 0.497 170 K N 0.397 120.772 120.400 -0.043 0.000 2.504 170 K HA 0.263 4.583 4.320 -0.000 0.000 0.278 170 K C 1.445 178.015 176.600 -0.051 0.000 1.025 170 K CA 1.415 57.667 56.287 -0.059 0.000 1.093 170 K CB -0.737 31.724 32.500 -0.065 0.000 0.873 170 K HN 1.091 nan 8.250 nan 0.000 0.483 171 G N 3.318 112.084 108.800 -0.057 0.000 2.284 171 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.230 171 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.230 171 G C -0.230 174.651 174.900 -0.031 0.000 1.021 171 G CA 0.031 45.106 45.100 -0.041 0.000 0.619 171 G HN 0.605 nan 8.290 nan 0.000 0.510 172 K N 1.413 121.794 120.400 -0.032 0.000 2.355 172 K HA 0.467 4.787 4.320 -0.000 0.000 0.270 172 K C 0.761 177.348 176.600 -0.022 0.000 1.003 172 K CA 0.411 56.683 56.287 -0.025 0.000 0.957 172 K CB 0.495 32.979 32.500 -0.027 0.000 0.939 172 K HN 0.733 nan 8.250 nan 0.000 0.482 173 R N -0.446 120.047 120.500 -0.012 0.000 2.764 173 R HA 0.795 5.135 4.340 -0.000 0.000 0.270 173 R C -1.767 174.536 176.300 0.005 0.000 1.014 173 R CA -1.106 54.991 56.100 -0.004 0.000 0.904 173 R CB 1.770 32.071 30.300 0.002 0.000 1.236 173 R HN 0.574 nan 8.270 nan 0.000 0.466 174 A N 1.147 123.978 122.820 0.018 0.000 2.612 174 A HA 0.651 4.971 4.320 -0.000 0.000 0.293 174 A C -2.961 174.659 177.584 0.060 0.000 1.075 174 A CA -1.621 50.435 52.037 0.032 0.000 0.680 174 A CB 2.016 21.034 19.000 0.030 0.000 1.279 174 A HN 0.529 nan 8.150 nan 0.000 0.411 175 P HA 0.395 nan 4.420 nan 0.000 0.268 175 P C -1.146 176.222 177.300 0.115 0.000 1.204 175 P CA 0.550 63.687 63.100 0.062 0.000 0.768 175 P CB 0.107 31.823 31.700 0.026 0.000 0.842 176 F N 3.218 123.133 119.950 -0.059 0.000 2.716 176 F HA 0.370 4.897 4.527 -0.000 0.000 0.354 176 F C -0.309 175.453 175.800 -0.064 0.000 1.168 176 F CA -0.025 57.931 58.000 -0.072 0.000 1.045 176 F CB 0.848 39.777 39.000 -0.117 0.000 1.311 176 F HN 0.247 nan 8.300 nan 0.000 0.477 177 T N 0.807 115.234 114.554 -0.211 0.000 2.910 177 T HA 0.375 4.724 4.350 -0.000 0.000 0.287 177 T C -0.083 174.578 174.700 -0.064 0.000 1.050 177 T CA -0.984 61.068 62.100 -0.081 0.000 1.011 177 T CB 1.484 70.332 68.868 -0.033 0.000 1.195 177 T HN 0.616 nan 8.240 nan 0.000 0.540 178 N N -0.087 118.645 118.700 0.053 0.000 2.642 178 N HA -0.190 4.550 4.740 -0.000 0.000 0.269 178 N C -1.381 174.252 175.510 0.205 0.000 1.073 178 N CA 0.455 53.566 53.050 0.101 0.000 0.748 178 N CB -1.660 36.855 38.487 0.047 0.000 0.894 178 N HN 0.745 nan 8.380 nan 0.000 0.548 179 F N 1.278 121.301 119.950 0.121 0.000 2.588 179 F HA 0.336 4.863 4.527 -0.001 0.000 0.318 179 F C -1.189 174.820 175.800 0.347 0.000 1.155 179 F CA -1.221 56.909 58.000 0.218 0.000 0.967 179 F CB 1.430 40.617 39.000 0.312 0.000 1.236 179 F HN 0.143 nan 8.300 nan 0.000 0.455 180 D N 8.199 128.347 120.400 -0.420 0.000 2.454 180 D HA 0.351 4.991 4.640 -0.000 0.000 0.225 180 D C -1.870 174.086 176.300 -0.572 0.000 1.081 180 D CA -2.503 51.353 54.000 -0.240 0.000 0.864 180 D CB 1.969 42.700 40.800 -0.115 0.000 1.040 180 D HN 0.281 nan 8.370 nan 0.000 0.517 181 P HA -0.138 nan 4.420 nan 0.000 0.228 181 P C 1.055 178.290 177.300 -0.109 0.000 1.151 181 P CA 0.564 63.500 63.100 -0.273 0.000 0.770 181 P CB 0.112 31.647 31.700 -0.275 0.000 0.786 182 S N -0.422 115.332 115.700 0.091 0.000 2.507 182 S HA -0.099 4.370 4.470 -0.000 0.000 0.235 182 S C 1.770 176.342 174.600 -0.046 0.000 0.988 182 S CA 1.496 59.723 58.200 0.045 0.000 0.944 182 S CB -1.871 61.280 63.200 -0.082 0.000 0.762 182 S HN 0.338 nan 8.310 nan 0.000 0.526 183 T N -0.128 114.361 114.554 -0.107 0.000 3.113 183 T HA 0.226 4.575 4.350 -0.000 0.000 0.263 183 T C 1.413 176.117 174.700 0.006 0.000 1.143 183 T CA 0.409 62.465 62.100 -0.072 0.000 1.090 183 T CB -0.540 68.252 68.868 -0.127 0.000 0.922 183 T HN 0.456 nan 8.240 nan 0.000 0.521 184 L N -0.167 121.063 121.223 0.012 0.000 2.554 184 L HA 0.410 4.750 4.340 -0.000 0.000 0.225 184 L C 0.817 177.727 176.870 0.067 0.000 1.104 184 L CA -0.137 54.752 54.840 0.081 0.000 0.866 184 L CB -0.147 41.959 42.059 0.077 0.000 1.047 184 L HN 0.234 nan 8.230 nan 0.000 0.468 185 L N 1.143 122.384 121.223 0.030 0.000 2.453 185 L HA 0.225 4.565 4.340 -0.000 0.000 0.261 185 L C -1.723 175.165 176.870 0.029 0.000 1.179 185 L CA -1.738 53.120 54.840 0.030 0.000 0.813 185 L CB -0.110 41.953 42.059 0.007 0.000 1.110 185 L HN -0.121 nan 8.230 nan 0.000 0.466 186 P HA 0.019 nan 4.420 nan 0.000 0.274 186 P C 0.360 177.659 177.300 -0.002 0.000 1.256 186 P CA -0.363 62.748 63.100 0.018 0.000 0.795 186 P CB 0.989 32.696 31.700 0.012 0.000 1.038 187 S N 0.276 115.972 115.700 -0.006 0.000 2.359 187 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 187 S C 1.129 175.711 174.600 -0.030 0.000 1.035 187 S CA 1.299 59.489 58.200 -0.016 0.000 1.018 187 S CB -0.489 62.703 63.200 -0.014 0.000 0.876 187 S HN 0.672 nan 8.310 nan 0.000 0.448 188 S N 0.151 115.825 115.700 -0.043 0.000 2.525 188 S HA 0.478 4.948 4.470 -0.000 0.000 0.278 188 S C 0.096 174.661 174.600 -0.058 0.000 1.234 188 S CA -0.743 57.419 58.200 -0.062 0.000 1.058 188 S CB 0.832 63.971 63.200 -0.101 0.000 0.983 188 S HN 0.435 nan 8.310 nan 0.000 0.495 189 L N 3.152 124.355 121.223 -0.034 0.000 2.928 189 L HA 0.314 4.654 4.340 -0.000 0.000 0.246 189 L C -0.143 176.781 176.870 0.090 0.000 1.239 189 L CA -0.390 54.458 54.840 0.014 0.000 1.035 189 L CB -0.172 41.898 42.059 0.018 0.000 1.360 189 L HN 0.561 nan 8.230 nan 0.000 0.529 190 D N 1.797 122.159 120.400 -0.063 0.000 2.449 190 D HA 0.246 4.886 4.640 -0.000 0.000 0.236 190 D C -0.176 176.079 176.300 -0.074 0.000 1.149 190 D CA 0.797 54.710 54.000 -0.145 0.000 0.878 190 D CB 0.845 41.294 40.800 -0.584 0.000 1.198 190 D HN 0.060 nan 8.370 nan 0.000 0.446 191 F N -1.231 118.675 119.950 -0.073 0.000 2.745 191 F HA 0.662 5.188 4.527 -0.001 0.000 0.316 191 F C -1.587 174.201 175.800 -0.020 0.000 1.155 191 F CA -1.342 56.605 58.000 -0.088 0.000 0.937 191 F CB 1.150 40.148 39.000 -0.003 0.000 1.361 191 F HN 0.137 nan 8.300 nan 0.000 0.472 192 W N 0.464 121.997 121.300 0.389 0.000 2.706 192 W HA 0.652 5.311 4.660 -0.001 0.000 0.346 192 W C -0.810 175.959 176.519 0.418 0.000 1.071 192 W CA -0.823 56.662 57.345 0.233 0.000 1.206 192 W CB 2.083 31.663 29.460 0.201 0.000 1.413 192 W HN 0.742 nan 8.180 nan 0.000 0.542 193 T N 2.084 116.966 114.554 0.547 0.000 2.923 193 T HA 0.648 4.998 4.350 -0.000 0.000 0.311 193 T C -1.779 173.168 174.700 0.412 0.000 1.183 193 T CA -0.227 62.142 62.100 0.449 0.000 1.020 193 T CB 1.325 70.395 68.868 0.337 0.000 1.165 193 T HN 0.323 nan 8.240 nan 0.000 0.482 194 Y N 1.826 122.254 120.300 0.213 0.000 2.624 194 Y HA 0.791 5.341 4.550 0.000 0.000 0.334 194 Y C -3.258 172.768 175.900 0.211 0.000 1.155 194 Y CA -2.607 55.593 58.100 0.168 0.000 1.046 194 Y CB 0.714 39.257 38.460 0.138 0.000 1.316 194 Y HN 0.396 nan 8.280 nan 0.000 0.457 195 P HA 0.486 nan 4.420 nan 0.000 0.287 195 P C -0.491 176.861 177.300 0.088 0.000 1.294 195 P CA 0.384 63.511 63.100 0.044 0.000 0.776 195 P CB 1.843 33.606 31.700 0.105 0.000 0.889 196 G N 1.979 110.814 108.800 0.058 0.000 3.107 196 G HA2 0.672 4.632 3.960 -0.000 0.000 0.233 196 G HA3 0.672 4.632 3.960 -0.000 0.000 0.233 196 G C -0.842 174.215 174.900 0.262 0.000 1.168 196 G CA -0.388 44.863 45.100 0.252 0.000 0.801 196 G HN 0.635 nan 8.290 nan 0.000 0.605 197 S N -1.641 114.285 115.700 0.378 0.000 2.806 197 S HA 0.714 5.184 4.470 -0.000 0.000 0.306 197 S C -0.648 174.147 174.600 0.326 0.000 1.167 197 S CA -0.769 57.587 58.200 0.260 0.000 0.847 197 S CB 0.905 64.207 63.200 0.168 0.000 1.216 197 S HN 0.581 nan 8.310 nan 0.000 0.532 198 L N 1.613 122.918 121.223 0.136 0.000 2.439 198 L HA 0.292 4.632 4.340 -0.000 0.000 0.269 198 L C 1.750 178.646 176.870 0.044 0.000 1.179 198 L CA -0.034 54.837 54.840 0.052 0.000 0.828 198 L CB 0.876 42.850 42.059 -0.142 0.000 1.106 198 L HN 1.089 nan 8.230 nan 0.000 0.467 199 T N -2.520 112.089 114.554 0.091 0.000 3.148 199 T HA 0.066 4.415 4.350 -0.000 0.000 0.253 199 T C 0.118 174.906 174.700 0.148 0.000 1.134 199 T CA 0.150 62.329 62.100 0.132 0.000 1.051 199 T CB -0.528 68.448 68.868 0.180 0.000 0.959 199 T HN 0.791 nan 8.240 nan 0.000 0.525 200 H N -2.888 116.099 119.070 -0.138 0.000 3.008 200 H HA 0.681 5.237 4.556 0.000 0.000 0.354 200 H C -3.533 171.088 175.328 -1.178 0.000 1.252 200 H CA -2.855 52.711 56.048 -0.804 0.000 1.117 200 H CB -0.016 29.350 29.762 -0.660 0.000 1.857 200 H HN -0.224 nan 8.280 nan 0.000 0.547 201 P HA -0.059 nan 4.420 nan 0.000 0.264 201 P C -1.701 175.013 177.300 -0.976 0.000 1.173 201 P CA -0.581 61.444 63.100 -1.792 0.000 0.761 201 P CB 0.399 30.320 31.700 -2.964 0.000 0.794 202 P HA -0.023 nan 4.420 nan 0.000 0.239 202 P C 0.381 177.182 177.300 -0.832 0.000 1.184 202 P CA 0.528 63.075 63.100 -0.922 0.000 0.760 202 P CB -0.062 30.990 31.700 -1.081 0.000 0.884 203 L N -3.886 116.938 121.223 -0.664 0.000 4.179 203 L HA -0.237 4.103 4.340 -0.000 0.000 0.418 203 L C -0.131 176.649 176.870 -0.151 0.000 1.168 203 L CA 0.044 54.667 54.840 -0.360 0.000 0.972 203 L CB -2.804 39.074 42.059 -0.301 0.000 2.005 203 L HN 0.024 nan 8.230 nan 0.000 0.935 204 Y N 0.997 121.241 120.300 -0.093 0.000 2.811 204 Y HA -0.012 4.540 4.550 0.003 0.000 0.334 204 Y C 1.573 177.466 175.900 -0.011 0.000 1.247 204 Y CA -0.019 58.053 58.100 -0.047 0.000 1.526 204 Y CB 0.108 38.532 38.460 -0.061 0.000 1.284 204 Y HN 0.141 nan 8.280 nan 0.000 0.586 205 E N 1.330 121.642 120.200 0.186 0.000 2.232 205 E HA 0.106 4.456 4.350 -0.000 0.000 0.296 205 E C 0.170 176.829 176.600 0.097 0.000 1.372 205 E CA 0.073 56.552 56.400 0.131 0.000 1.527 205 E CB -0.103 29.666 29.700 0.114 0.000 1.424 205 E HN 0.607 nan 8.360 nan 0.000 0.485 206 S N -1.097 114.656 115.700 0.089 0.000 2.730 206 S HA 0.159 4.629 4.470 -0.000 0.000 0.244 206 S C 0.348 174.963 174.600 0.025 0.000 1.022 206 S CA -0.475 57.751 58.200 0.043 0.000 1.014 206 S CB 0.457 63.659 63.200 0.003 0.000 0.963 206 S HN 0.030 nan 8.310 nan 0.000 0.540 207 V N 2.357 122.266 119.914 -0.010 0.000 2.398 207 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 207 V C -0.108 175.863 176.094 -0.204 0.000 1.026 207 V CA -0.391 61.803 62.300 -0.177 0.000 0.868 207 V CB 1.413 32.999 31.823 -0.396 0.000 0.982 207 V HN 0.340 nan 8.190 nan 0.000 0.443 208 T N 4.689 119.113 114.554 -0.217 0.000 2.738 208 T HA 0.322 4.672 4.350 -0.000 0.000 0.298 208 T C -0.528 174.011 174.700 -0.267 0.000 0.962 208 T CA -0.082 61.938 62.100 -0.133 0.000 0.972 208 T CB 0.129 69.034 68.868 0.062 0.000 0.928 208 T HN 0.569 nan 8.240 nan 0.000 0.474 209 W N 3.664 124.790 121.300 -0.290 0.000 2.315 209 W HA 0.512 5.172 4.660 0.000 0.000 0.316 209 W C -0.083 176.376 176.519 -0.100 0.000 1.211 209 W CA -0.917 56.276 57.345 -0.253 0.000 1.201 209 W CB 0.675 29.853 29.460 -0.470 0.000 1.184 209 W HN 0.317 nan 8.180 nan 0.000 0.544 210 I N 6.260 126.948 120.570 0.196 0.000 2.437 210 I HA 0.213 4.383 4.170 -0.000 0.000 0.279 210 I C -0.684 175.583 176.117 0.249 0.000 1.028 210 I CA -1.055 60.319 61.300 0.124 0.000 1.142 210 I CB 0.406 38.313 38.000 -0.155 0.000 1.266 210 I HN 0.181 nan 8.210 nan 0.000 0.461 211 I N 5.020 125.816 120.570 0.377 0.000 2.321 211 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 211 I C 0.471 176.812 176.117 0.374 0.000 0.998 211 I CA -0.426 61.084 61.300 0.351 0.000 1.227 211 I CB 1.344 39.565 38.000 0.368 0.000 1.368 211 I HN 0.427 nan 8.210 nan 0.000 0.466 212 C N 6.177 125.611 119.300 0.224 0.000 2.637 212 C HA 0.054 4.514 4.460 -0.000 0.000 0.418 212 C C 2.174 177.167 174.990 0.005 0.000 1.319 212 C CA -0.440 58.637 59.018 0.099 0.000 1.949 212 C CB 0.289 28.065 27.740 0.060 0.000 2.639 212 C HN 0.867 nan 8.230 nan 0.000 0.594 213 K N 1.601 121.809 120.400 -0.320 0.000 2.097 213 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 213 K C 0.578 177.065 176.600 -0.188 0.000 1.050 213 K CA 1.254 57.190 56.287 -0.585 0.000 0.938 213 K CB 0.163 31.976 32.500 -1.145 0.000 0.718 213 K HN 0.688 nan 8.250 nan 0.000 0.442 214 E N 1.531 121.638 120.200 -0.155 0.000 2.277 214 E HA 0.078 4.428 4.350 -0.000 0.000 0.274 214 E C -0.230 176.372 176.600 0.003 0.000 1.022 214 E CA -0.241 56.123 56.400 -0.059 0.000 0.853 214 E CB 1.777 31.433 29.700 -0.073 0.000 1.086 214 E HN 0.308 nan 8.360 nan 0.000 0.397 215 S N 1.646 117.374 115.700 0.045 0.000 2.745 215 S HA 0.772 5.241 4.470 -0.000 0.000 0.292 215 S C 0.461 175.118 174.600 0.095 0.000 1.133 215 S CA -0.865 57.374 58.200 0.065 0.000 0.998 215 S CB 0.777 64.050 63.200 0.122 0.000 1.087 215 S HN 0.507 nan 8.310 nan 0.000 0.551 216 I N -1.891 118.753 120.570 0.124 0.000 2.957 216 I HA 0.745 4.914 4.170 -0.000 0.000 0.310 216 I C -0.079 176.130 176.117 0.153 0.000 1.063 216 I CA -0.919 60.459 61.300 0.129 0.000 1.033 216 I CB 1.914 39.998 38.000 0.140 0.000 1.230 216 I HN 0.621 nan 8.210 nan 0.000 0.447 217 S N 1.674 117.451 115.700 0.128 0.000 2.693 217 S HA 0.796 5.265 4.470 -0.000 0.000 0.276 217 S C -0.779 173.887 174.600 0.110 0.000 1.192 217 S CA -0.446 57.824 58.200 0.117 0.000 0.994 217 S CB 1.631 64.881 63.200 0.083 0.000 1.012 217 S HN 0.745 nan 8.310 nan 0.000 0.550 218 V N 1.983 121.945 119.914 0.080 0.000 3.036 218 V HA 0.570 4.690 4.120 -0.000 0.000 0.288 218 V C -0.545 175.549 176.094 0.000 0.000 1.407 218 V CA -0.225 62.095 62.300 0.033 0.000 0.983 218 V CB 1.919 33.777 31.823 0.058 0.000 1.128 218 V HN 1.147 nan 8.190 nan 0.000 0.439 219 S N 3.501 119.171 115.700 -0.050 0.000 2.672 219 S HA 0.421 4.891 4.470 -0.000 0.000 0.276 219 S C 1.302 175.856 174.600 -0.078 0.000 1.207 219 S CA 0.415 58.584 58.200 -0.052 0.000 1.002 219 S CB 1.578 64.742 63.200 -0.060 0.000 0.998 219 S HN 1.288 nan 8.310 nan 0.000 0.542 220 S N 0.452 116.116 115.700 -0.059 0.000 2.383 220 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 220 S C 1.519 176.058 174.600 -0.102 0.000 1.030 220 S CA 1.767 59.928 58.200 -0.064 0.000 1.002 220 S CB -0.811 62.363 63.200 -0.044 0.000 0.829 220 S HN 0.787 nan 8.310 nan 0.000 0.467 221 E N 1.084 121.219 120.200 -0.108 0.000 2.152 221 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 221 E C 2.307 178.783 176.600 -0.207 0.000 0.983 221 E CA 0.949 57.270 56.400 -0.131 0.000 0.818 221 E CB -0.239 29.399 29.700 -0.103 0.000 0.758 221 E HN 0.618 nan 8.360 nan 0.000 0.467 222 Q N -0.027 119.626 119.800 -0.245 0.000 2.079 222 Q HA -0.063 4.276 4.340 -0.000 0.000 0.200 222 Q C 2.173 177.795 176.000 -0.629 0.000 0.974 222 Q CA 0.918 56.480 55.803 -0.402 0.000 0.840 222 Q CB -0.123 28.399 28.738 -0.360 0.000 0.898 222 Q HN 0.294 nan 8.270 nan 0.000 0.430 223 L N 0.169 121.121 121.223 -0.452 0.000 2.083 223 L HA -0.168 4.171 4.340 -0.000 0.000 0.209 223 L C 2.472 179.128 176.870 -0.356 0.000 1.083 223 L CA 0.861 55.452 54.840 -0.415 0.000 0.752 223 L CB -0.546 41.438 42.059 -0.126 0.000 0.899 223 L HN 0.207 nan 8.230 nan 0.000 0.433 224 A N -0.569 122.097 122.820 -0.256 0.000 1.972 224 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 224 A C 2.239 179.690 177.584 -0.223 0.000 1.169 224 A CA 1.413 53.342 52.037 -0.181 0.000 0.635 224 A CB -0.372 18.551 19.000 -0.128 0.000 0.810 224 A HN 0.482 nan 8.150 nan 0.000 0.446 225 Q N -1.483 118.126 119.800 -0.317 0.000 2.124 225 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 225 Q C 1.802 177.636 176.000 -0.276 0.000 0.977 225 Q CA 1.304 56.929 55.803 -0.296 0.000 0.850 225 Q CB -0.286 28.241 28.738 -0.351 0.000 0.901 225 Q HN 0.683 nan 8.270 nan 0.000 0.429 226 F N 0.797 120.428 119.950 -0.533 0.000 2.075 226 F HA -0.146 4.381 4.527 0.000 0.000 0.297 226 F C 2.323 177.695 175.800 -0.712 0.000 1.113 226 F CA 1.206 58.664 58.000 -0.904 0.000 1.218 226 F CB -0.602 37.362 39.000 -1.726 0.000 0.984 226 F HN -0.057 nan 8.300 nan 0.000 0.472 227 R N -0.415 119.882 120.500 -0.338 0.000 2.285 227 R HA -0.087 4.253 4.340 -0.000 0.000 0.213 227 R C 2.380 178.689 176.300 0.016 0.000 1.068 227 R CA 0.882 56.967 56.100 -0.026 0.000 1.004 227 R CB -0.424 29.893 30.300 0.027 0.000 0.873 227 R HN 0.109 nan 8.270 nan 0.000 0.467 228 S N -0.314 115.352 115.700 -0.056 0.000 2.489 228 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 228 S C 0.623 175.213 174.600 -0.017 0.000 0.995 228 S CA -0.013 58.162 58.200 -0.041 0.000 0.934 228 S CB 0.055 63.206 63.200 -0.081 0.000 0.771 228 S HN 0.152 nan 8.310 nan 0.000 0.522 229 L N 2.096 123.321 121.223 0.002 0.000 2.461 229 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 229 L C -0.340 176.562 176.870 0.054 0.000 1.197 229 L CA -0.127 54.728 54.840 0.026 0.000 0.836 229 L CB 0.599 42.708 42.059 0.083 0.000 1.105 229 L HN 0.225 nan 8.230 nan 0.000 0.477 230 L N 1.672 122.910 121.223 0.025 0.000 2.317 230 L HA 0.281 4.621 4.340 -0.000 0.000 0.281 230 L C 0.975 177.850 176.870 0.008 0.000 1.024 230 L CA -0.327 54.524 54.840 0.018 0.000 0.810 230 L CB 1.793 43.852 42.059 0.000 0.000 1.240 230 L HN 0.728 nan 8.230 nan 0.000 0.427 231 S N -0.082 115.621 115.700 0.004 0.000 2.528 231 S HA 0.008 4.478 4.470 -0.000 0.000 0.219 231 S C 0.592 175.171 174.600 -0.035 0.000 0.985 231 S CA -0.456 57.731 58.200 -0.021 0.000 0.914 231 S CB -0.435 62.753 63.200 -0.020 0.000 0.776 231 S HN 0.781 nan 8.310 nan 0.000 0.526 232 N N 2.087 120.773 118.700 -0.023 0.000 2.463 232 N HA 0.339 5.078 4.740 -0.000 0.000 0.270 232 N C 0.136 175.629 175.510 -0.028 0.000 1.205 232 N CA -0.411 52.624 53.050 -0.025 0.000 0.974 232 N CB 1.364 39.841 38.487 -0.016 0.000 1.197 232 N HN 0.177 nan 8.380 nan 0.000 0.504 233 V N -2.572 117.325 119.914 -0.027 0.000 2.953 233 V HA 0.273 4.393 4.120 -0.000 0.000 0.304 233 V C 0.633 176.715 176.094 -0.020 0.000 1.073 233 V CA -0.993 61.291 62.300 -0.026 0.000 1.064 233 V CB 0.369 32.177 31.823 -0.025 0.000 1.047 233 V HN 0.859 nan 8.190 nan 0.000 0.478 234 E N 1.734 121.923 120.200 -0.020 0.000 2.502 234 E HA 0.319 4.669 4.350 -0.000 0.000 0.261 234 E C 1.253 177.845 176.600 -0.014 0.000 0.974 234 E CA 1.181 57.571 56.400 -0.016 0.000 0.936 234 E CB 0.064 29.754 29.700 -0.016 0.000 0.926 234 E HN 1.475 nan 8.360 nan 0.000 0.459 235 G N 4.119 112.912 108.800 -0.012 0.000 2.399 235 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.216 235 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.216 235 G C -0.060 174.835 174.900 -0.009 0.000 1.096 235 G CA 0.120 45.215 45.100 -0.010 0.000 0.650 235 G HN 0.645 nan 8.290 nan 0.000 0.512 236 D N 0.891 121.285 120.400 -0.010 0.000 2.371 236 D HA 0.422 5.062 4.640 -0.000 0.000 0.242 236 D C 0.699 176.995 176.300 -0.006 0.000 1.218 236 D CA -0.247 53.748 54.000 -0.008 0.000 0.945 236 D CB 0.229 41.023 40.800 -0.010 0.000 1.137 236 D HN 0.380 nan 8.370 nan 0.000 0.464 237 N N -0.463 118.235 118.700 -0.004 0.000 2.454 237 N HA 0.172 4.912 4.740 -0.000 0.000 0.260 237 N C -0.961 174.548 175.510 -0.001 0.000 1.218 237 N CA -0.293 52.756 53.050 -0.002 0.000 0.904 237 N CB 0.431 38.919 38.487 0.001 0.000 1.065 237 N HN 0.374 nan 8.380 nan 0.000 0.462 238 A N 2.967 125.787 122.820 -0.000 0.000 2.548 238 A HA 0.276 4.596 4.320 -0.000 0.000 0.247 238 A C -0.424 177.165 177.584 0.007 0.000 1.067 238 A CA -0.197 51.841 52.037 0.001 0.000 0.757 238 A CB 0.061 19.061 19.000 0.000 0.000 0.996 238 A HN 0.518 nan 8.150 nan 0.000 0.504 239 V N 6.448 126.367 119.914 0.009 0.000 2.357 239 V HA 0.264 4.384 4.120 -0.000 0.000 0.281 239 V C -2.411 173.699 176.094 0.026 0.000 1.015 239 V CA -1.458 60.852 62.300 0.016 0.000 0.827 239 V CB 1.497 33.326 31.823 0.009 0.000 1.018 239 V HN 0.770 nan 8.190 nan 0.000 0.432 240 P HA 0.137 nan 4.420 nan 0.000 0.266 240 P C -0.012 177.338 177.300 0.084 0.000 1.195 240 P CA 0.020 63.157 63.100 0.062 0.000 0.768 240 P CB 0.471 32.211 31.700 0.066 0.000 0.838 241 M N 3.568 123.251 119.600 0.140 0.000 3.213 241 M HA 0.033 4.512 4.480 -0.000 0.000 0.275 241 M C 1.122 177.626 176.300 0.340 0.000 1.424 241 M CA 0.270 55.690 55.300 0.199 0.000 1.561 241 M CB -0.350 32.445 32.600 0.325 0.000 1.109 241 M HN 0.387 nan 8.290 nan 0.000 0.552 242 Q N 0.870 120.778 119.800 0.180 0.000 2.124 242 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 242 Q C -0.282 175.950 176.000 0.387 0.000 0.977 242 Q CA 1.346 57.319 55.803 0.282 0.000 0.850 242 Q CB 0.090 28.971 28.738 0.239 0.000 0.901 242 Q HN 0.801 nan 8.270 nan 0.000 0.429 243 H N -3.025 116.104 119.070 0.098 0.000 3.037 243 H HA 0.369 4.925 4.556 -0.000 0.000 0.336 243 H C -1.164 173.819 175.328 -0.575 0.000 1.323 243 H CA -1.088 54.853 56.048 -0.179 0.000 1.159 243 H CB 0.406 30.171 29.762 0.005 0.000 1.882 243 H HN 0.001 nan 8.280 nan 0.000 0.535 244 N N 0.377 118.624 118.700 -0.755 0.000 2.498 244 N HA 0.084 4.824 4.740 -0.000 0.000 0.272 244 N C -1.668 173.444 175.510 -0.664 0.000 1.534 244 N CA -0.605 51.589 53.050 -1.425 0.000 0.873 244 N CB -0.917 36.861 38.487 -1.182 0.000 1.415 244 N HN 0.854 nan 8.380 nan 0.000 0.496 245 N N -0.496 118.078 118.700 -0.211 0.000 2.400 245 N HA 0.312 5.052 4.740 -0.000 0.000 0.288 245 N C -0.582 175.021 175.510 0.155 0.000 1.024 245 N CA -0.956 52.136 53.050 0.070 0.000 0.894 245 N CB 1.998 40.528 38.487 0.071 0.000 1.173 245 N HN 0.137 nan 8.380 nan 0.000 0.487 246 R N 2.089 122.704 120.500 0.193 0.000 2.410 246 R HA 0.378 4.717 4.340 -0.000 0.000 0.288 246 R C -2.453 173.828 176.300 -0.032 0.000 1.051 246 R CA -1.601 54.564 56.100 0.108 0.000 1.021 246 R CB 0.646 31.049 30.300 0.172 0.000 1.032 246 R HN 0.437 nan 8.270 nan 0.000 0.481 247 P HA 0.019 nan 4.420 nan 0.000 0.272 247 P C -0.778 176.452 177.300 -0.116 0.000 1.230 247 P CA -0.116 62.922 63.100 -0.103 0.000 0.788 247 P CB 0.613 32.241 31.700 -0.119 0.000 0.949 248 T N 0.129 114.608 114.554 -0.125 0.000 2.930 248 T HA 0.165 4.515 4.350 -0.000 0.000 0.306 248 T C 0.036 174.664 174.700 -0.120 0.000 1.045 248 T CA -0.600 61.408 62.100 -0.153 0.000 1.134 248 T CB 0.133 68.911 68.868 -0.149 0.000 0.961 248 T HN 0.224 nan 8.240 nan 0.000 0.545 249 Q N 1.773 121.502 119.800 -0.119 0.000 2.248 249 Q HA 0.455 4.795 4.340 -0.000 0.000 0.263 249 Q C -2.416 173.539 176.000 -0.075 0.000 1.007 249 Q CA -2.498 53.260 55.803 -0.077 0.000 0.877 249 Q CB 0.943 29.655 28.738 -0.042 0.000 1.315 249 Q HN 0.584 nan 8.270 nan 0.000 0.454 250 P HA -0.015 nan 4.420 nan 0.000 0.268 250 P C 0.486 177.762 177.300 -0.041 0.000 1.204 250 P CA -0.139 62.934 63.100 -0.046 0.000 0.768 250 P CB 0.814 32.497 31.700 -0.028 0.000 0.842 251 L N 3.483 124.672 121.223 -0.057 0.000 2.156 251 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 251 L C 0.984 177.850 176.870 -0.007 0.000 1.095 251 L CA 1.214 56.024 54.840 -0.051 0.000 0.770 251 L CB -1.007 41.004 42.059 -0.081 0.000 0.914 251 L HN 0.454 nan 8.230 nan 0.000 0.439 252 K N 0.169 120.564 120.400 -0.008 0.000 3.451 252 K HA -0.239 4.081 4.320 -0.000 0.000 0.273 252 K C 0.994 177.602 176.600 0.014 0.000 0.944 252 K CA 0.299 56.590 56.287 0.006 0.000 0.734 252 K CB -2.093 30.417 32.500 0.017 0.000 1.437 252 K HN 0.678 nan 8.250 nan 0.000 0.454 253 G N -0.245 108.558 108.800 0.005 0.000 2.205 253 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.261 253 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.261 253 G C 0.246 175.159 174.900 0.022 0.000 0.980 253 G CA 0.594 45.701 45.100 0.011 0.000 0.632 253 G HN 0.456 nan 8.290 nan 0.000 0.533 254 R N 0.496 121.016 120.500 0.032 0.000 2.738 254 R HA 0.480 4.820 4.340 -0.000 0.000 0.268 254 R C -0.090 176.234 176.300 0.039 0.000 1.062 254 R CA 0.706 56.842 56.100 0.059 0.000 1.158 254 R CB 0.371 30.735 30.300 0.107 0.000 1.046 254 R HN 0.171 nan 8.270 nan 0.000 0.493 255 T N 1.493 116.084 114.554 0.063 0.000 2.797 255 T HA 0.267 4.617 4.350 -0.000 0.000 0.279 255 T C -0.555 174.191 174.700 0.077 0.000 0.991 255 T CA -0.617 61.509 62.100 0.044 0.000 0.979 255 T CB 1.616 70.505 68.868 0.036 0.000 0.943 255 T HN 0.137 nan 8.240 nan 0.000 0.444 256 V N 5.129 125.065 119.914 0.035 0.000 2.348 256 V HA 0.361 4.481 4.120 -0.000 0.000 0.270 256 V C 0.502 176.646 176.094 0.083 0.000 1.037 256 V CA -0.642 61.700 62.300 0.071 0.000 0.872 256 V CB 0.548 32.335 31.823 -0.061 0.000 1.002 256 V HN 0.691 nan 8.190 nan 0.000 0.464 257 R N 3.154 123.729 120.500 0.124 0.000 2.404 257 R HA 0.776 5.116 4.340 -0.000 0.000 0.291 257 R C -0.140 176.193 176.300 0.056 0.000 1.025 257 R CA -0.333 55.795 56.100 0.048 0.000 0.991 257 R CB 1.621 31.921 30.300 -0.000 0.000 1.053 257 R HN 0.765 nan 8.270 nan 0.000 0.479 258 A N 0.750 123.512 122.820 -0.097 0.000 2.337 258 A HA 0.296 4.616 4.320 -0.000 0.000 0.329 258 A C 0.730 178.006 177.584 -0.514 0.000 1.146 258 A CA -0.687 51.150 52.037 -0.333 0.000 0.800 258 A CB 1.334 20.019 19.000 -0.525 0.000 1.220 258 A HN 0.837 nan 8.150 nan 0.000 0.472 259 S N 0.811 116.104 115.700 -0.678 0.000 2.528 259 S HA 0.267 4.737 4.470 -0.000 0.000 0.219 259 S C 0.326 174.852 174.600 -0.123 0.000 0.985 259 S CA 0.436 58.288 58.200 -0.580 0.000 0.914 259 S CB -0.635 61.919 63.200 -1.078 0.000 0.776 259 S HN 1.031 nan 8.310 nan 0.000 0.526 260 F N 0.000 119.855 119.950 -0.158 0.000 2.286 260 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 260 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 260 F CB 0.000 38.892 39.000 -0.180 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574