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 3nn4_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADREKLLTES GVYGTFATFQ MDHDWWDLPG ESRVISVAEV KGLVEQWSGK DATA SEQUENCE ILVESYLLRG LSDHADLMFR VHARTLSDTQ QFLSAFMGTR LGRHLTSGGL DATA SEQUENCE LHGVSKKPTY VAGFPESMKT ELQVNGESGS RPYAIVIPIK KDAEWWALDQ DATA SEQUENCE EARTALMQEH TQAALPYLKT VKKKLYHSTG LDDVDFITYF ETERLEDFHN DATA SEQUENCE LVRALQQVKE FRHNRRFGHP TLLGTMSPLD EILEKFAQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 0.543 120.936 120.400 -0.012 0.000 2.263 2 D HA -0.070 4.572 4.640 0.004 0.000 0.208 2 D C 1.792 178.080 176.300 -0.020 0.000 0.971 2 D CA 1.137 55.128 54.000 -0.014 0.000 0.867 2 D CB -0.181 40.613 40.800 -0.010 0.000 0.929 2 D HN 0.483 nan 8.370 nan 0.000 0.492 3 R N 0.518 121.006 120.500 -0.019 0.000 2.091 3 R HA -0.202 4.140 4.340 0.004 0.000 0.238 3 R C 1.899 178.176 176.300 -0.038 0.000 1.136 3 R CA 1.337 57.422 56.100 -0.025 0.000 0.959 3 R CB -0.002 30.288 30.300 -0.016 0.000 0.856 3 R HN 0.038 nan 8.270 nan 0.000 0.437 4 E N 0.875 121.057 120.200 -0.030 0.000 2.085 4 E HA -0.182 4.170 4.350 0.004 0.000 0.194 4 E C 1.646 178.214 176.600 -0.053 0.000 0.994 4 E CA 1.725 58.104 56.400 -0.034 0.000 0.801 4 E CB 0.054 29.742 29.700 -0.019 0.000 0.743 4 E HN 0.252 nan 8.360 nan 0.000 0.453 5 K N -0.127 120.246 120.400 -0.045 0.000 2.057 5 K HA -0.104 4.218 4.320 0.004 0.000 0.207 5 K C 2.272 178.827 176.600 -0.075 0.000 1.049 5 K CA 1.322 57.581 56.287 -0.048 0.000 0.931 5 K CB -0.265 32.217 32.500 -0.031 0.000 0.714 5 K HN 0.227 nan 8.250 nan 0.000 0.440 6 L N 0.752 121.922 121.223 -0.088 0.000 2.141 6 L HA -0.148 4.195 4.340 0.004 0.000 0.209 6 L C 2.195 178.867 176.870 -0.330 0.000 1.094 6 L CA 0.930 55.687 54.840 -0.138 0.000 0.763 6 L CB -0.189 41.820 42.059 -0.082 0.000 0.908 6 L HN 0.209 nan 8.230 nan 0.000 0.437 7 L N -0.969 120.077 121.223 -0.296 0.000 2.492 7 L HA -0.059 4.283 4.340 0.004 0.000 0.223 7 L C 2.049 178.803 176.870 -0.192 0.000 1.132 7 L CA 1.067 55.697 54.840 -0.349 0.000 0.850 7 L CB -0.105 41.849 42.059 -0.175 0.000 0.966 7 L HN 0.420 nan 8.230 nan 0.000 0.454 8 T N -6.076 108.399 114.554 -0.132 0.000 3.010 8 T HA 0.155 4.508 4.350 0.004 0.000 0.252 8 T C 0.721 175.381 174.700 -0.067 0.000 0.963 8 T CA -0.442 61.612 62.100 -0.077 0.000 0.952 8 T CB 0.221 69.063 68.868 -0.044 0.000 1.182 8 T HN 0.037 nan 8.240 nan 0.000 0.495 9 E N 2.768 122.928 120.200 -0.068 0.000 2.409 9 E HA 0.386 4.738 4.350 0.004 0.000 0.257 9 E C -0.024 176.541 176.600 -0.058 0.000 1.150 9 E CA -0.210 56.158 56.400 -0.053 0.000 0.942 9 E CB 0.581 30.253 29.700 -0.046 0.000 0.979 9 E HN 0.568 nan 8.360 nan 0.000 0.447 10 S N 0.035 115.702 115.700 -0.054 0.000 2.585 10 S HA 0.534 5.006 4.470 0.004 0.000 0.277 10 S C 0.916 175.470 174.600 -0.078 0.000 1.241 10 S CA -0.199 57.962 58.200 -0.064 0.000 1.041 10 S CB 1.461 64.622 63.200 -0.064 0.000 0.987 10 S HN 0.864 nan 8.310 nan 0.000 0.512 11 G N 0.323 109.054 108.800 -0.115 0.000 2.175 11 G HA2 -0.210 3.753 3.960 0.004 0.000 0.244 11 G HA3 -0.210 3.753 3.960 0.004 0.000 0.244 11 G C -0.075 174.690 174.900 -0.225 0.000 0.982 11 G CA -0.088 44.908 45.100 -0.173 0.000 0.641 11 G HN 1.095 nan 8.290 nan 0.000 0.527 12 V N 1.360 121.195 119.914 -0.132 0.000 2.498 12 V HA 0.503 4.626 4.120 0.004 0.000 0.279 12 V C 0.369 176.455 176.094 -0.013 0.000 1.048 12 V CA -0.753 61.527 62.300 -0.033 0.000 0.967 12 V CB 0.763 32.605 31.823 0.031 0.000 0.988 12 V HN 0.231 nan 8.190 nan 0.000 0.473 13 Y N 2.503 122.902 120.300 0.165 0.000 2.335 13 Y HA 0.546 5.099 4.550 0.004 0.000 0.331 13 Y C 0.950 176.952 175.900 0.169 0.000 1.094 13 Y CA 0.016 58.218 58.100 0.169 0.000 1.253 13 Y CB 1.174 39.681 38.460 0.078 0.000 1.203 13 Y HN 0.689 nan 8.280 nan 0.000 0.508 14 G N 2.044 111.012 108.800 0.280 0.000 2.417 14 G HA2 0.511 4.473 3.960 0.004 0.000 0.320 14 G HA3 0.511 4.473 3.960 0.004 0.000 0.320 14 G C -0.896 173.801 174.900 -0.338 0.000 1.204 14 G CA -0.550 44.403 45.100 -0.244 0.000 0.923 14 G HN 0.494 nan 8.290 nan 0.000 0.466 15 T N 1.806 116.078 114.554 -0.470 0.000 2.829 15 T HA 0.527 4.880 4.350 0.004 0.000 0.280 15 T C -1.073 173.242 174.700 -0.642 0.000 0.999 15 T CA -0.084 61.837 62.100 -0.299 0.000 0.983 15 T CB 0.945 69.799 68.868 -0.023 0.000 0.968 15 T HN 0.270 nan 8.240 nan 0.000 0.446 16 F N 1.993 121.787 119.950 -0.260 0.000 2.427 16 F HA 0.658 5.189 4.527 0.005 0.000 0.348 16 F C 0.306 175.997 175.800 -0.182 0.000 1.125 16 F CA -0.881 56.996 58.000 -0.205 0.000 0.989 16 F CB 1.427 40.291 39.000 -0.227 0.000 1.165 16 F HN 0.618 nan 8.300 nan 0.000 0.442 17 A N 2.628 125.455 122.820 0.011 0.000 2.332 17 A HA 0.705 5.028 4.320 0.004 0.000 0.300 17 A C -0.470 177.003 177.584 -0.186 0.000 1.153 17 A CA -0.521 51.454 52.037 -0.103 0.000 0.764 17 A CB 0.975 20.018 19.000 0.071 0.000 1.174 17 A HN 0.584 nan 8.150 nan 0.000 0.467 18 T N 1.930 116.253 114.554 -0.385 0.000 2.895 18 T HA 0.774 5.127 4.350 0.004 0.000 0.283 18 T C -1.052 173.266 174.700 -0.636 0.000 1.014 18 T CA 0.201 62.123 62.100 -0.297 0.000 1.037 18 T CB 0.255 69.032 68.868 -0.150 0.000 1.006 18 T HN 0.375 nan 8.240 nan 0.000 0.468 19 F N 1.001 120.895 119.950 -0.094 0.000 2.613 19 F HA 0.551 5.081 4.527 0.005 0.000 0.310 19 F C 0.042 175.789 175.800 -0.088 0.000 1.085 19 F CA -1.006 56.940 58.000 -0.090 0.000 0.945 19 F CB 2.220 41.154 39.000 -0.111 0.000 1.298 19 F HN 0.309 nan 8.300 nan 0.000 0.455 20 Q N 1.779 121.637 119.800 0.098 0.000 2.372 20 Q HA 0.617 4.960 4.340 0.004 0.000 0.273 20 Q C -1.483 174.473 176.000 -0.073 0.000 1.078 20 Q CA -1.252 54.563 55.803 0.021 0.000 0.806 20 Q CB 2.650 31.414 28.738 0.042 0.000 1.332 20 Q HN 0.728 nan 8.270 nan 0.000 0.435 21 M N 3.307 122.806 119.600 -0.167 0.000 2.146 21 M HA 0.241 4.724 4.480 0.004 0.000 0.357 21 M C -1.147 175.053 176.300 -0.166 0.000 1.261 21 M CA 0.030 55.117 55.300 -0.355 0.000 1.106 21 M CB 0.657 32.799 32.600 -0.764 0.000 1.612 21 M HN 0.478 nan 8.290 nan 0.000 0.470 22 D N 3.257 123.597 120.400 -0.100 0.000 2.449 22 D HA -0.033 4.609 4.640 0.004 0.000 0.236 22 D C 0.796 177.153 176.300 0.095 0.000 1.149 22 D CA 0.506 54.527 54.000 0.034 0.000 0.878 22 D CB 0.381 41.275 40.800 0.156 0.000 1.198 22 D HN 0.726 nan 8.370 nan 0.000 0.446 23 H N 0.419 119.624 119.070 0.224 0.000 2.352 23 H HA -0.149 4.409 4.556 0.004 0.000 0.299 23 H C 1.444 176.962 175.328 0.317 0.000 1.097 23 H CA 1.740 57.980 56.048 0.320 0.000 1.311 23 H CB 0.263 30.170 29.762 0.242 0.000 1.377 23 H HN 0.487 nan 8.280 nan 0.000 0.504 24 D N 0.385 120.988 120.400 0.339 0.000 2.378 24 D HA -0.193 4.450 4.640 0.004 0.000 0.227 24 D C 1.849 178.192 176.300 0.071 0.000 1.012 24 D CA 0.276 54.415 54.000 0.231 0.000 0.905 24 D CB -0.865 40.064 40.800 0.215 0.000 0.895 24 D HN 0.636 nan 8.370 nan 0.000 0.532 25 W N 0.857 122.008 121.300 -0.248 0.000 2.374 25 W HA -0.177 4.486 4.660 0.005 0.000 0.288 25 W C 0.683 176.934 176.519 -0.448 0.000 1.218 25 W CA 0.603 57.572 57.345 -0.627 0.000 1.245 25 W CB -0.611 28.419 29.460 -0.717 0.000 1.126 25 W HN 0.047 nan 8.180 nan 0.000 0.545 26 W N 1.220 122.480 121.300 -0.067 0.000 2.519 26 W HA -0.094 4.568 4.660 0.004 0.000 0.266 26 W C 1.887 178.305 176.519 -0.169 0.000 1.253 26 W CA 0.688 57.952 57.345 -0.135 0.000 1.274 26 W CB -0.729 28.774 29.460 0.071 0.000 1.114 26 W HN -0.203 nan 8.180 nan 0.000 0.596 27 D N 0.600 121.029 120.400 0.048 0.000 2.310 27 D HA -0.041 4.602 4.640 0.004 0.000 0.212 27 D C 0.913 177.150 176.300 -0.106 0.000 0.965 27 D CA 0.798 54.798 54.000 -0.001 0.000 0.879 27 D CB -0.382 40.436 40.800 0.029 0.000 0.921 27 D HN 0.104 nan 8.370 nan 0.000 0.510 28 L N 2.453 123.515 121.223 -0.270 0.000 2.461 28 L HA 0.155 4.498 4.340 0.004 0.000 0.272 28 L C -1.822 174.898 176.870 -0.251 0.000 1.197 28 L CA -1.541 53.105 54.840 -0.325 0.000 0.836 28 L CB -0.061 41.629 42.059 -0.616 0.000 1.105 28 L HN -0.150 nan 8.230 nan 0.000 0.477 29 P HA 0.013 nan 4.420 nan 0.000 0.272 29 P C 0.590 177.806 177.300 -0.140 0.000 1.223 29 P CA -0.239 62.791 63.100 -0.115 0.000 0.784 29 P CB 0.775 32.428 31.700 -0.078 0.000 0.923 30 G N 1.307 110.061 108.800 -0.077 0.000 2.470 30 G HA2 -0.266 3.697 3.960 0.004 0.000 0.220 30 G HA3 -0.266 3.697 3.960 0.004 0.000 0.220 30 G C 1.395 176.267 174.900 -0.047 0.000 1.121 30 G CA 0.688 45.758 45.100 -0.051 0.000 0.766 30 G HN 0.543 nan 8.290 nan 0.000 0.553 31 E N 1.173 121.346 120.200 -0.046 0.000 2.015 31 E HA -0.140 4.212 4.350 0.004 0.000 0.191 31 E C 2.684 179.257 176.600 -0.045 0.000 0.991 31 E CA 1.586 57.968 56.400 -0.030 0.000 0.802 31 E CB -0.799 28.887 29.700 -0.024 0.000 0.759 31 E HN 0.217 nan 8.360 nan 0.000 0.447 32 S N -0.184 115.467 115.700 -0.081 0.000 2.380 32 S HA -0.280 4.192 4.470 0.004 0.000 0.229 32 S C 2.055 176.585 174.600 -0.116 0.000 1.043 32 S CA 1.813 59.953 58.200 -0.100 0.000 1.038 32 S CB -0.330 62.781 63.200 -0.148 0.000 0.872 32 S HN 0.333 nan 8.310 nan 0.000 0.456 33 R N -0.223 120.155 120.500 -0.203 0.000 2.115 33 R HA 0.030 4.373 4.340 0.004 0.000 0.230 33 R C 2.262 178.618 176.300 0.093 0.000 1.111 33 R CA 1.375 57.369 56.100 -0.177 0.000 0.976 33 R CB -0.368 29.692 30.300 -0.399 0.000 0.870 33 R HN 0.379 nan 8.270 nan 0.000 0.445 34 V N 0.991 120.937 119.914 0.053 0.000 2.488 34 V HA -0.157 3.965 4.120 0.004 0.000 0.246 34 V C 2.139 178.277 176.094 0.073 0.000 1.046 34 V CA 1.353 63.702 62.300 0.082 0.000 1.053 34 V CB -0.277 31.581 31.823 0.059 0.000 0.679 34 V HN 0.239 nan 8.190 nan 0.000 0.458 35 I N 0.178 120.776 120.570 0.046 0.000 2.286 35 I HA -0.223 3.949 4.170 0.004 0.000 0.248 35 I C 2.542 178.696 176.117 0.062 0.000 1.115 35 I CA 1.547 62.873 61.300 0.043 0.000 1.392 35 I CB -0.294 37.719 38.000 0.021 0.000 1.065 35 I HN 0.257 nan 8.210 nan 0.000 0.418 36 S N 0.127 115.881 115.700 0.090 0.000 2.368 36 S HA -0.134 4.339 4.470 0.004 0.000 0.224 36 S C 2.128 176.794 174.600 0.110 0.000 1.029 36 S CA 1.030 59.302 58.200 0.121 0.000 0.988 36 S CB -0.321 63.026 63.200 0.246 0.000 0.838 36 S HN 0.215 nan 8.310 nan 0.000 0.462 37 V N 2.172 122.172 119.914 0.144 0.000 2.324 37 V HA -0.281 3.842 4.120 0.004 0.000 0.250 37 V C 2.660 178.813 176.094 0.097 0.000 1.060 37 V CA 1.842 64.216 62.300 0.123 0.000 1.042 37 V CB -1.197 30.712 31.823 0.145 0.000 0.650 37 V HN 0.551 nan 8.190 nan 0.000 0.450 38 A N -0.882 121.988 122.820 0.084 0.000 1.883 38 A HA -0.306 4.016 4.320 0.004 0.000 0.217 38 A C 2.272 179.897 177.584 0.068 0.000 1.186 38 A CA 2.160 54.239 52.037 0.070 0.000 0.624 38 A CB -0.610 18.424 19.000 0.056 0.000 0.822 38 A HN 0.627 nan 8.150 nan 0.000 0.444 39 E N -0.283 119.952 120.200 0.059 0.000 2.033 39 E HA -0.185 4.168 4.350 0.004 0.000 0.199 39 E C 2.006 178.647 176.600 0.068 0.000 1.011 39 E CA 1.935 58.365 56.400 0.050 0.000 0.815 39 E CB -0.209 29.507 29.700 0.026 0.000 0.755 39 E HN 0.338 nan 8.360 nan 0.000 0.451 40 V N 1.277 121.233 119.914 0.070 0.000 2.287 40 V HA -0.282 3.840 4.120 0.004 0.000 0.248 40 V C 2.509 178.706 176.094 0.172 0.000 1.053 40 V CA 2.146 64.522 62.300 0.126 0.000 1.027 40 V CB -0.570 31.341 31.823 0.146 0.000 0.646 40 V HN 0.278 nan 8.190 nan 0.000 0.447 41 K N 0.069 120.552 120.400 0.138 0.000 2.059 41 K HA -0.221 4.102 4.320 0.004 0.000 0.212 41 K C 2.197 178.866 176.600 0.116 0.000 1.050 41 K CA 1.878 58.238 56.287 0.121 0.000 0.927 41 K CB -0.721 31.836 32.500 0.094 0.000 0.714 41 K HN 0.546 nan 8.250 nan 0.000 0.447 42 G N 1.244 110.107 108.800 0.104 0.000 2.418 42 G HA2 -0.260 3.703 3.960 0.004 0.000 0.217 42 G HA3 -0.260 3.703 3.960 0.004 0.000 0.217 42 G C 1.383 176.364 174.900 0.136 0.000 1.158 42 G CA 0.799 45.957 45.100 0.096 0.000 0.771 42 G HN 0.281 nan 8.290 nan 0.000 0.545 43 L N 0.911 122.240 121.223 0.176 0.000 2.012 43 L HA -0.045 4.298 4.340 0.004 0.000 0.210 43 L C 2.922 180.034 176.870 0.403 0.000 1.073 43 L CA 1.519 56.527 54.840 0.280 0.000 0.748 43 L CB -0.634 41.574 42.059 0.248 0.000 0.891 43 L HN 0.089 nan 8.230 nan 0.000 0.431 44 V N 0.002 120.111 119.914 0.325 0.000 2.343 44 V HA -0.323 3.800 4.120 0.004 0.000 0.247 44 V C 2.608 178.803 176.094 0.168 0.000 1.051 44 V CA 2.017 64.473 62.300 0.259 0.000 1.036 44 V CB -0.734 31.155 31.823 0.110 0.000 0.654 44 V HN 0.675 nan 8.190 nan 0.000 0.451 45 E N -0.144 120.132 120.200 0.127 0.000 2.077 45 E HA -0.304 4.049 4.350 0.004 0.000 0.193 45 E C 2.290 178.933 176.600 0.072 0.000 0.989 45 E CA 1.644 58.089 56.400 0.075 0.000 0.800 45 E CB -0.212 29.521 29.700 0.055 0.000 0.746 45 E HN 0.664 nan 8.360 nan 0.000 0.452 46 Q N -0.743 119.115 119.800 0.097 0.000 2.124 46 Q HA -0.162 4.181 4.340 0.004 0.000 0.202 46 Q C 1.189 177.150 176.000 -0.065 0.000 0.977 46 Q CA 1.515 57.323 55.803 0.008 0.000 0.850 46 Q CB -0.119 28.621 28.738 0.003 0.000 0.901 46 Q HN 0.464 nan 8.270 nan 0.000 0.429 47 W N -0.070 121.248 121.300 0.030 0.000 3.180 47 W HA 0.015 4.678 4.660 0.005 0.000 0.254 47 W C 2.365 178.836 176.519 -0.080 0.000 1.318 47 W CA 0.744 58.085 57.345 -0.008 0.000 1.608 47 W CB 0.175 29.649 29.460 0.023 0.000 1.124 47 W HN 0.200 nan 8.180 nan 0.000 0.694 48 S N -0.686 115.067 115.700 0.087 0.000 2.469 48 S HA -0.095 4.378 4.470 0.004 0.000 0.238 48 S C 2.054 176.657 174.600 0.006 0.000 0.998 48 S CA 1.373 59.585 58.200 0.020 0.000 0.957 48 S CB -0.736 62.466 63.200 0.003 0.000 0.764 48 S HN 0.230 nan 8.310 nan 0.000 0.514 49 G N 1.417 110.211 108.800 -0.009 0.000 2.421 49 G HA2 -0.103 3.859 3.960 0.004 0.000 0.216 49 G HA3 -0.103 3.859 3.960 0.004 0.000 0.216 49 G C 1.631 176.532 174.900 0.001 0.000 1.171 49 G CA 0.710 45.795 45.100 -0.023 0.000 0.775 49 G HN 0.573 nan 8.290 nan 0.000 0.543 50 K N -0.559 119.864 120.400 0.037 0.000 2.308 50 K HA 0.301 4.624 4.320 0.004 0.000 0.197 50 K C 0.758 177.423 176.600 0.107 0.000 1.049 50 K CA 0.217 56.556 56.287 0.087 0.000 0.991 50 K CB 0.300 32.884 32.500 0.140 0.000 0.836 50 K HN 0.542 nan 8.250 nan 0.000 0.500 51 I N -1.973 118.652 120.570 0.091 0.000 2.994 51 I HA 0.422 4.594 4.170 0.004 0.000 0.306 51 I C -1.543 174.527 176.117 -0.079 0.000 1.195 51 I CA -1.483 59.815 61.300 -0.003 0.000 1.001 51 I CB 1.798 39.745 38.000 -0.087 0.000 1.244 51 I HN -0.290 nan 8.210 nan 0.000 0.437 52 L N 4.708 125.879 121.223 -0.087 0.000 2.296 52 L HA 0.719 5.062 4.340 0.004 0.000 0.286 52 L C -1.121 175.621 176.870 -0.213 0.000 1.023 52 L CA -0.343 54.435 54.840 -0.103 0.000 0.812 52 L CB 1.655 43.712 42.059 -0.003 0.000 1.223 52 L HN 0.526 nan 8.230 nan 0.000 0.421 53 V N 4.780 124.517 119.914 -0.296 0.000 2.448 53 V HA 0.559 4.682 4.120 0.004 0.000 0.295 53 V C -0.402 175.552 176.094 -0.233 0.000 1.025 53 V CA -0.638 61.414 62.300 -0.412 0.000 0.859 53 V CB 1.645 33.029 31.823 -0.732 0.000 0.988 53 V HN 0.808 nan 8.190 nan 0.000 0.431 54 E N 1.983 122.102 120.200 -0.134 0.000 2.256 54 E HA 0.674 5.027 4.350 0.004 0.000 0.267 54 E C -1.069 175.537 176.600 0.009 0.000 0.892 54 E CA -0.601 55.748 56.400 -0.084 0.000 0.775 54 E CB 2.382 32.042 29.700 -0.066 0.000 1.207 54 E HN 0.607 nan 8.360 nan 0.000 0.420 55 S N 1.085 116.700 115.700 -0.142 0.000 2.537 55 S HA 0.596 5.068 4.470 0.004 0.000 0.301 55 S C -1.415 172.963 174.600 -0.370 0.000 1.092 55 S CA -0.617 57.590 58.200 0.011 0.000 1.048 55 S CB 0.525 63.797 63.200 0.120 0.000 1.053 55 S HN 0.326 nan 8.310 nan 0.000 0.501 56 Y N 0.789 121.159 120.300 0.118 0.000 2.421 56 Y HA 0.456 5.009 4.550 0.005 0.000 0.339 56 Y C -0.589 175.354 175.900 0.072 0.000 0.996 56 Y CA -0.966 57.196 58.100 0.102 0.000 1.046 56 Y CB 1.020 39.557 38.460 0.130 0.000 1.226 56 Y HN 0.455 nan 8.280 nan 0.000 0.445 57 L N 3.879 125.218 121.223 0.194 0.000 2.363 57 L HA 0.240 4.583 4.340 0.004 0.000 0.286 57 L C -0.118 176.843 176.870 0.152 0.000 1.106 57 L CA 0.288 55.216 54.840 0.147 0.000 0.859 57 L CB 0.145 42.266 42.059 0.102 0.000 1.223 57 L HN 0.774 nan 8.230 nan 0.000 0.446 58 L N 3.469 124.775 121.223 0.138 0.000 2.477 58 L HA 0.233 4.576 4.340 0.004 0.000 0.220 58 L C 1.210 178.134 176.870 0.090 0.000 1.106 58 L CA 0.471 55.375 54.840 0.107 0.000 0.851 58 L CB -0.649 41.461 42.059 0.086 0.000 0.994 58 L HN 0.553 nan 8.230 nan 0.000 0.462 59 R N 0.248 120.810 120.500 0.103 0.000 2.480 59 R HA 0.251 4.594 4.340 0.004 0.000 0.303 59 R C 1.148 177.487 176.300 0.065 0.000 0.985 59 R CA 1.059 57.215 56.100 0.093 0.000 1.051 59 R CB -0.105 30.265 30.300 0.118 0.000 0.935 59 R HN 0.374 nan 8.270 nan 0.000 0.410 60 G N 3.204 112.032 108.800 0.046 0.000 2.176 60 G HA2 -0.262 3.700 3.960 0.004 0.000 0.253 60 G HA3 -0.262 3.700 3.960 0.004 0.000 0.253 60 G C 0.362 175.284 174.900 0.036 0.000 0.979 60 G CA 0.323 45.443 45.100 0.034 0.000 0.641 60 G HN 0.575 nan 8.290 nan 0.000 0.530 61 L N -0.701 120.548 121.223 0.043 0.000 2.713 61 L HA 0.334 4.677 4.340 0.004 0.000 0.223 61 L C 0.927 177.812 176.870 0.025 0.000 1.040 61 L CA 0.515 55.379 54.840 0.041 0.000 0.894 61 L CB 0.513 42.615 42.059 0.071 0.000 1.361 61 L HN 0.148 nan 8.230 nan 0.000 0.490 62 S N 1.122 116.840 115.700 0.030 0.000 2.451 62 S HA 0.166 4.639 4.470 0.004 0.000 0.301 62 S C -0.714 173.895 174.600 0.015 0.000 1.116 62 S CA -0.740 57.473 58.200 0.022 0.000 1.093 62 S CB 1.288 64.504 63.200 0.026 0.000 1.017 62 S HN 0.268 nan 8.310 nan 0.000 0.482 63 D N 1.904 122.311 120.400 0.012 0.000 2.423 63 D HA -0.058 4.585 4.640 0.004 0.000 0.238 63 D C -0.357 175.965 176.300 0.037 0.000 1.142 63 D CA 0.211 54.195 54.000 -0.026 0.000 0.884 63 D CB 0.103 40.915 40.800 0.021 0.000 1.199 63 D HN 0.804 nan 8.370 nan 0.000 0.438 64 H N -0.617 118.472 119.070 0.032 0.000 2.690 64 H HA -0.075 4.484 4.556 0.004 0.000 0.309 64 H C -0.422 174.917 175.328 0.017 0.000 1.138 64 H CA 1.011 57.075 56.048 0.026 0.000 1.142 64 H CB -1.464 28.309 29.762 0.019 0.000 1.410 64 H HN 0.685 nan 8.280 nan 0.000 0.409 65 A N -0.382 122.485 122.820 0.079 0.000 2.513 65 A HA 0.456 4.779 4.320 0.004 0.000 0.296 65 A C 0.020 177.651 177.584 0.078 0.000 1.052 65 A CA -0.545 51.532 52.037 0.067 0.000 0.714 65 A CB 1.483 20.512 19.000 0.049 0.000 1.279 65 A HN 0.139 nan 8.150 nan 0.000 0.397 66 D N 0.431 120.887 120.400 0.093 0.000 2.615 66 D HA 0.184 4.826 4.640 0.004 0.000 0.259 66 D C -0.026 176.347 176.300 0.122 0.000 0.999 66 D CA 0.948 55.031 54.000 0.139 0.000 0.938 66 D CB 0.518 41.430 40.800 0.187 0.000 1.121 66 D HN 0.410 nan 8.370 nan 0.000 0.487 67 L N 0.537 121.806 121.223 0.078 0.000 2.381 67 L HA 0.513 4.855 4.340 0.004 0.000 0.268 67 L C -1.332 175.558 176.870 0.034 0.000 0.997 67 L CA -0.449 54.404 54.840 0.022 0.000 0.818 67 L CB 2.523 44.511 42.059 -0.118 0.000 1.310 67 L HN -0.196 nan 8.230 nan 0.000 0.416 68 M N 3.541 123.170 119.600 0.049 0.000 2.464 68 M HA 0.561 5.043 4.480 0.004 0.000 0.308 68 M C -1.811 174.588 176.300 0.164 0.000 1.127 68 M CA -0.456 54.900 55.300 0.092 0.000 0.913 68 M CB 1.678 34.353 32.600 0.125 0.000 1.689 68 M HN 0.516 nan 8.290 nan 0.000 0.445 69 F N 2.574 122.644 119.950 0.199 0.000 2.469 69 F HA 0.555 5.084 4.527 0.004 0.000 0.332 69 F C 0.029 175.818 175.800 -0.017 0.000 1.103 69 F CA -0.803 57.256 58.000 0.099 0.000 0.979 69 F CB 1.456 40.451 39.000 -0.007 0.000 1.137 69 F HN 0.495 nan 8.300 nan 0.000 0.463 70 R N 2.871 123.473 120.500 0.170 0.000 2.246 70 R HA 0.686 5.028 4.340 0.004 0.000 0.332 70 R C -1.959 174.079 176.300 -0.437 0.000 0.974 70 R CA -0.323 55.555 56.100 -0.370 0.000 0.837 70 R CB 0.824 30.944 30.300 -0.300 0.000 1.145 70 R HN 0.509 nan 8.270 nan 0.000 0.467 71 V N 4.538 124.115 119.914 -0.562 0.000 2.398 71 V HA 0.319 4.442 4.120 0.004 0.000 0.286 71 V C -0.522 175.251 176.094 -0.534 0.000 1.026 71 V CA -0.812 61.207 62.300 -0.468 0.000 0.868 71 V CB 1.434 33.044 31.823 -0.354 0.000 0.982 71 V HN 0.815 nan 8.190 nan 0.000 0.443 72 H N 2.364 121.322 119.070 -0.187 0.000 2.459 72 H HA 0.834 5.392 4.556 0.004 0.000 0.332 72 H C 0.053 175.352 175.328 -0.047 0.000 1.094 72 H CA 0.107 56.106 56.048 -0.082 0.000 1.224 72 H CB 1.780 31.513 29.762 -0.049 0.000 1.449 72 H HN 0.961 nan 8.280 nan 0.000 0.484 73 A N 2.444 125.361 122.820 0.160 0.000 2.594 73 A HA 0.393 4.716 4.320 0.004 0.000 0.295 73 A C 0.313 178.028 177.584 0.218 0.000 1.071 73 A CA -0.835 51.283 52.037 0.135 0.000 0.685 73 A CB 1.616 20.659 19.000 0.072 0.000 1.285 73 A HN 0.841 nan 8.150 nan 0.000 0.405 74 R N -0.360 120.247 120.500 0.178 0.000 2.240 74 R HA 0.139 4.482 4.340 0.004 0.000 0.203 74 R C 0.154 176.634 176.300 0.301 0.000 1.011 74 R CA 1.471 57.691 56.100 0.201 0.000 1.007 74 R CB 0.256 30.624 30.300 0.113 0.000 0.911 74 R HN 0.673 nan 8.270 nan 0.000 0.468 75 T N -0.835 113.842 114.554 0.204 0.000 2.952 75 T HA 0.205 4.558 4.350 0.004 0.000 0.305 75 T C 0.162 174.796 174.700 -0.110 0.000 1.064 75 T CA -0.696 61.443 62.100 0.064 0.000 1.008 75 T CB 1.449 70.349 68.868 0.054 0.000 1.078 75 T HN -0.068 nan 8.240 nan 0.000 0.459 76 L N 3.756 124.727 121.223 -0.419 0.000 2.275 76 L HA 0.044 4.387 4.340 0.004 0.000 0.215 76 L C 2.564 179.303 176.870 -0.218 0.000 1.119 76 L CA 1.618 56.210 54.840 -0.414 0.000 0.790 76 L CB -0.488 41.170 42.059 -0.668 0.000 0.919 76 L HN 0.742 nan 8.230 nan 0.000 0.443 77 S N -0.730 114.885 115.700 -0.142 0.000 2.370 77 S HA -0.187 4.286 4.470 0.004 0.000 0.226 77 S C 1.535 176.134 174.600 -0.001 0.000 1.033 77 S CA 1.397 59.562 58.200 -0.058 0.000 1.011 77 S CB -0.397 62.794 63.200 -0.015 0.000 0.852 77 S HN 0.461 nan 8.310 nan 0.000 0.457 78 D N 1.369 121.791 120.400 0.036 0.000 2.117 78 D HA -0.023 4.619 4.640 0.004 0.000 0.198 78 D C 2.082 178.331 176.300 -0.086 0.000 0.982 78 D CA 1.246 55.319 54.000 0.122 0.000 0.828 78 D CB -0.858 40.078 40.800 0.226 0.000 0.967 78 D HN 0.312 nan 8.370 nan 0.000 0.464 79 T N 0.742 115.245 114.554 -0.084 0.000 2.788 79 T HA -0.198 4.154 4.350 0.004 0.000 0.268 79 T C 1.858 176.514 174.700 -0.074 0.000 1.044 79 T CA 1.344 63.386 62.100 -0.098 0.000 1.139 79 T CB -0.134 68.696 68.868 -0.064 0.000 0.867 79 T HN 0.243 nan 8.240 nan 0.000 0.454 80 Q N 0.431 120.186 119.800 -0.075 0.000 2.020 80 Q HA -0.174 4.168 4.340 0.004 0.000 0.202 80 Q C 2.450 178.406 176.000 -0.074 0.000 0.982 80 Q CA 1.301 57.073 55.803 -0.052 0.000 0.838 80 Q CB -0.056 28.652 28.738 -0.050 0.000 0.899 80 Q HN 0.382 nan 8.270 nan 0.000 0.423 81 Q N -0.263 119.491 119.800 -0.076 0.000 2.061 81 Q HA -0.193 4.149 4.340 0.004 0.000 0.204 81 Q C 1.976 177.803 176.000 -0.288 0.000 0.984 81 Q CA 1.589 57.366 55.803 -0.045 0.000 0.846 81 Q CB -0.521 28.351 28.738 0.223 0.000 0.902 81 Q HN 0.468 nan 8.270 nan 0.000 0.421 82 F N 1.125 120.537 119.950 -0.896 0.000 2.075 82 F HA -0.174 4.355 4.527 0.004 0.000 0.297 82 F C 2.063 177.603 175.800 -0.433 0.000 1.113 82 F CA 1.192 58.507 58.000 -1.141 0.000 1.218 82 F CB -0.378 37.840 39.000 -1.302 0.000 0.984 82 F HN -0.037 nan 8.300 nan 0.000 0.472 83 L N -0.776 120.228 121.223 -0.364 0.000 2.141 83 L HA -0.193 4.149 4.340 0.004 0.000 0.209 83 L C 2.720 179.520 176.870 -0.116 0.000 1.094 83 L CA 1.281 55.989 54.840 -0.220 0.000 0.763 83 L CB -0.808 41.293 42.059 0.071 0.000 0.908 83 L HN 0.218 nan 8.230 nan 0.000 0.437 84 S N -0.501 115.130 115.700 -0.114 0.000 2.345 84 S HA -0.170 4.302 4.470 0.004 0.000 0.220 84 S C 2.164 176.710 174.600 -0.091 0.000 1.031 84 S CA 1.246 59.410 58.200 -0.061 0.000 0.996 84 S CB -0.101 63.080 63.200 -0.032 0.000 0.882 84 S HN 0.477 nan 8.310 nan 0.000 0.445 85 A N 0.820 123.563 122.820 -0.128 0.000 1.873 85 A HA -0.138 4.184 4.320 0.004 0.000 0.218 85 A C 1.971 179.452 177.584 -0.172 0.000 1.193 85 A CA 1.986 53.963 52.037 -0.100 0.000 0.629 85 A CB -1.187 17.800 19.000 -0.022 0.000 0.826 85 A HN 0.640 nan 8.150 nan 0.000 0.447 86 F N 0.201 119.856 119.950 -0.492 0.000 2.095 86 F HA -0.194 4.335 4.527 0.004 0.000 0.298 86 F C 2.295 177.919 175.800 -0.292 0.000 1.104 86 F CA 2.235 59.953 58.000 -0.471 0.000 1.232 86 F CB -0.294 38.272 39.000 -0.724 0.000 0.987 86 F HN 0.164 nan 8.300 nan 0.000 0.475 87 M N -0.128 119.354 119.600 -0.198 0.000 2.358 87 M HA -0.098 4.384 4.480 0.004 0.000 0.264 87 M C 2.273 178.430 176.300 -0.239 0.000 1.064 87 M CA 1.363 56.537 55.300 -0.209 0.000 1.093 87 M CB -0.899 31.714 32.600 0.021 0.000 1.401 87 M HN 0.374 nan 8.290 nan 0.000 0.440 88 G N 0.056 108.736 108.800 -0.200 0.000 2.464 88 G HA2 -0.076 3.887 3.960 0.004 0.000 0.217 88 G HA3 -0.076 3.887 3.960 0.004 0.000 0.217 88 G C 0.802 175.597 174.900 -0.175 0.000 1.138 88 G CA 0.583 45.591 45.100 -0.153 0.000 0.793 88 G HN 0.503 nan 8.290 nan 0.000 0.539 89 T N -1.850 112.559 114.554 -0.243 0.000 2.855 89 T HA 0.079 4.432 4.350 0.004 0.000 0.322 89 T C 1.448 176.034 174.700 -0.190 0.000 1.088 89 T CA 0.097 62.073 62.100 -0.208 0.000 1.104 89 T CB 1.376 70.082 68.868 -0.270 0.000 0.996 89 T HN 0.276 nan 8.240 nan 0.000 0.549 90 R N 0.472 120.920 120.500 -0.087 0.000 2.091 90 R HA -0.052 4.290 4.340 0.004 0.000 0.238 90 R C 2.432 178.767 176.300 0.057 0.000 1.136 90 R CA 1.507 57.611 56.100 0.006 0.000 0.959 90 R CB -0.521 29.827 30.300 0.081 0.000 0.856 90 R HN 0.794 nan 8.270 nan 0.000 0.437 91 L N 0.011 121.207 121.223 -0.045 0.000 2.017 91 L HA -0.083 4.259 4.340 0.004 0.000 0.208 91 L C 2.331 178.938 176.870 -0.438 0.000 1.073 91 L CA 1.915 56.611 54.840 -0.240 0.000 0.745 91 L CB -0.724 41.118 42.059 -0.362 0.000 0.894 91 L HN 0.440 nan 8.230 nan 0.000 0.432 92 G N -0.522 107.914 108.800 -0.606 0.000 2.469 92 G HA2 -0.292 3.671 3.960 0.004 0.000 0.219 92 G HA3 -0.292 3.671 3.960 0.004 0.000 0.219 92 G C 1.571 176.248 174.900 -0.372 0.000 1.150 92 G CA 0.804 45.477 45.100 -0.711 0.000 0.763 92 G HN 0.390 nan 8.290 nan 0.000 0.561 93 R N -0.478 119.855 120.500 -0.278 0.000 2.285 93 R HA 0.005 4.348 4.340 0.004 0.000 0.213 93 R C 1.073 177.177 176.300 -0.326 0.000 1.068 93 R CA 0.709 56.653 56.100 -0.260 0.000 1.004 93 R CB -0.128 30.018 30.300 -0.258 0.000 0.873 93 R HN 0.427 nan 8.270 nan 0.000 0.467 94 H N -0.230 118.756 119.070 -0.140 0.000 2.487 94 H HA 0.264 4.823 4.556 0.004 0.000 0.290 94 H C -0.162 175.036 175.328 -0.218 0.000 1.081 94 H CA 0.053 56.035 56.048 -0.110 0.000 1.116 94 H CB 0.312 30.088 29.762 0.025 0.000 1.560 94 H HN 0.006 nan 8.280 nan 0.000 0.548 95 L N 1.199 122.341 121.223 -0.134 0.000 2.341 95 L HA 0.267 4.610 4.340 0.004 0.000 0.278 95 L C 0.087 176.968 176.870 0.019 0.000 1.005 95 L CA -0.553 54.227 54.840 -0.101 0.000 0.818 95 L CB 2.140 44.124 42.059 -0.126 0.000 1.259 95 L HN -0.056 nan 8.230 nan 0.000 0.418 96 T N 1.250 115.824 114.554 0.034 0.000 2.727 96 T HA 0.139 4.492 4.350 0.004 0.000 0.298 96 T C 0.336 175.068 174.700 0.052 0.000 0.942 96 T CA -0.263 61.860 62.100 0.039 0.000 0.997 96 T CB 0.852 69.731 68.868 0.018 0.000 0.917 96 T HN 0.461 nan 8.240 nan 0.000 0.487 97 S N 3.085 118.805 115.700 0.033 0.000 2.555 97 S HA 0.285 4.757 4.470 0.004 0.000 0.293 97 S C 1.281 175.764 174.600 -0.196 0.000 1.248 97 S CA -0.403 57.710 58.200 -0.145 0.000 1.096 97 S CB 0.207 63.350 63.200 -0.095 0.000 0.881 97 S HN 0.861 nan 8.310 nan 0.000 0.498 98 G N 3.166 111.785 108.800 -0.303 0.000 2.928 98 G HA2 0.552 4.514 3.960 0.004 0.000 0.163 98 G HA3 0.552 4.514 3.960 0.004 0.000 0.163 98 G C 0.554 175.326 174.900 -0.215 0.000 1.573 98 G CA -0.172 44.810 45.100 -0.198 0.000 1.084 98 G HN 0.843 nan 8.290 nan 0.000 0.569 99 G N -1.537 107.158 108.800 -0.176 0.000 2.606 99 G HA2 0.455 4.418 3.960 0.004 0.000 0.252 99 G HA3 0.455 4.418 3.960 0.004 0.000 0.252 99 G C -1.303 173.479 174.900 -0.197 0.000 1.206 99 G CA -0.083 44.926 45.100 -0.151 0.000 0.861 99 G HN 0.640 nan 8.290 nan 0.000 0.561 100 L N 0.071 121.190 121.223 -0.173 0.000 2.505 100 L HA 0.682 5.025 4.340 0.004 0.000 0.266 100 L C -1.001 175.707 176.870 -0.270 0.000 0.954 100 L CA -0.463 54.246 54.840 -0.218 0.000 0.852 100 L CB 1.775 43.718 42.059 -0.192 0.000 1.282 100 L HN 0.465 nan 8.230 nan 0.000 0.403 101 L N 4.572 125.601 121.223 -0.324 0.000 2.409 101 L HA 0.654 4.997 4.340 0.004 0.000 0.262 101 L C -1.140 175.497 176.870 -0.389 0.000 0.992 101 L CA -0.753 53.908 54.840 -0.300 0.000 0.817 101 L CB 2.362 44.356 42.059 -0.108 0.000 1.350 101 L HN 0.559 nan 8.230 nan 0.000 0.411 102 H N 0.991 120.102 119.070 0.068 0.000 2.768 102 H HA 0.815 5.373 4.556 0.004 0.000 0.371 102 H C -0.531 174.883 175.328 0.142 0.000 1.151 102 H CA -0.870 55.229 56.048 0.085 0.000 1.165 102 H CB 2.524 32.321 29.762 0.059 0.000 1.722 102 H HN 0.744 nan 8.280 nan 0.000 0.543 103 G N 0.274 109.277 108.800 0.339 0.000 2.673 103 G HA2 0.389 4.351 3.960 0.004 0.000 0.292 103 G HA3 0.389 4.351 3.960 0.004 0.000 0.292 103 G C -1.593 173.579 174.900 0.454 0.000 1.450 103 G CA -0.485 44.841 45.100 0.377 0.000 0.837 103 G HN 0.472 nan 8.290 nan 0.000 0.505 104 V N 1.029 121.143 119.914 0.334 0.000 2.472 104 V HA 0.713 4.835 4.120 0.004 0.000 0.290 104 V C 0.717 176.940 176.094 0.215 0.000 1.037 104 V CA -0.118 62.246 62.300 0.106 0.000 0.908 104 V CB 1.593 33.310 31.823 -0.176 0.000 0.985 104 V HN 1.342 nan 8.190 nan 0.000 0.454 105 S N 6.124 121.892 115.700 0.113 0.000 2.528 105 S HA 0.564 5.037 4.470 0.004 0.000 0.277 105 S C -0.497 174.101 174.600 -0.004 0.000 1.297 105 S CA -0.361 57.866 58.200 0.044 0.000 1.052 105 S CB 0.960 64.134 63.200 -0.045 0.000 0.917 105 S HN 0.825 nan 8.310 nan 0.000 0.492 106 K N 1.577 121.978 120.400 0.003 0.000 2.480 106 K HA 0.441 4.763 4.320 0.004 0.000 0.258 106 K C -0.918 175.624 176.600 -0.096 0.000 0.990 106 K CA -0.869 55.336 56.287 -0.138 0.000 0.857 106 K CB 1.531 33.768 32.500 -0.438 0.000 1.384 106 K HN 0.661 nan 8.250 nan 0.000 0.446 107 K N 1.968 122.301 120.400 -0.112 0.000 2.218 107 K HA 0.267 4.590 4.320 0.004 0.000 0.276 107 K C -2.308 174.245 176.600 -0.078 0.000 1.022 107 K CA -1.677 54.566 56.287 -0.073 0.000 0.946 107 K CB 0.393 32.850 32.500 -0.071 0.000 1.000 107 K HN 0.368 nan 8.250 nan 0.000 0.468 108 P HA 0.047 nan 4.420 nan 0.000 0.271 108 P C 0.182 177.415 177.300 -0.111 0.000 1.220 108 P CA -0.072 63.013 63.100 -0.026 0.000 0.768 108 P CB 0.800 32.502 31.700 0.004 0.000 0.848 109 T N 1.105 115.556 114.554 -0.172 0.000 2.894 109 T HA -0.045 4.307 4.350 0.004 0.000 0.258 109 T C 0.720 175.110 174.700 -0.516 0.000 1.043 109 T CA 1.492 63.357 62.100 -0.390 0.000 1.141 109 T CB -0.393 68.147 68.868 -0.548 0.000 0.873 109 T HN 0.404 nan 8.240 nan 0.000 0.449 110 Y N -0.173 120.051 120.300 -0.127 0.000 2.462 110 Y HA 0.324 4.877 4.550 0.005 0.000 0.253 110 Y C 2.132 177.513 175.900 -0.864 0.000 1.095 110 Y CA -0.490 57.406 58.100 -0.340 0.000 1.283 110 Y CB -0.229 38.118 38.460 -0.188 0.000 1.138 110 Y HN -0.045 nan 8.280 nan 0.000 0.522 111 V N 0.119 119.694 119.914 -0.564 0.000 2.626 111 V HA -0.273 3.849 4.120 0.004 0.000 0.252 111 V C 2.464 178.344 176.094 -0.358 0.000 1.067 111 V CA 1.676 63.593 62.300 -0.637 0.000 1.081 111 V CB -1.117 30.637 31.823 -0.115 0.000 0.686 111 V HN 0.451 nan 8.190 nan 0.000 0.468 112 A N 0.758 123.440 122.820 -0.229 0.000 1.933 112 A HA -0.061 4.262 4.320 0.004 0.000 0.218 112 A C 2.198 179.734 177.584 -0.080 0.000 1.175 112 A CA 1.724 53.697 52.037 -0.108 0.000 0.628 112 A CB -0.834 18.117 19.000 -0.080 0.000 0.814 112 A HN 0.564 nan 8.150 nan 0.000 0.444 113 G N -1.597 107.120 108.800 -0.138 0.000 3.181 113 G HA2 0.371 4.334 3.960 0.004 0.000 0.219 113 G HA3 0.371 4.334 3.960 0.004 0.000 0.219 113 G C 0.035 175.024 174.900 0.149 0.000 1.182 113 G CA -0.373 44.720 45.100 -0.011 0.000 0.791 113 G HN 0.197 nan 8.290 nan 0.000 0.537 114 F N 0.516 120.514 119.950 0.079 0.000 2.380 114 F HA 0.467 4.996 4.527 0.004 0.000 0.321 114 F C -1.725 174.104 175.800 0.047 0.000 1.103 114 F CA -3.598 54.441 58.000 0.066 0.000 1.067 114 F CB 0.400 39.445 39.000 0.075 0.000 1.265 114 F HN -0.160 nan 8.300 nan 0.000 0.517 115 P HA 0.035 nan 4.420 nan 0.000 0.269 115 P C 0.512 177.883 177.300 0.118 0.000 1.217 115 P CA 0.048 63.225 63.100 0.128 0.000 0.783 115 P CB 0.726 32.471 31.700 0.075 0.000 0.898 116 E N 1.042 121.290 120.200 0.080 0.000 2.072 116 E HA -0.163 4.190 4.350 0.004 0.000 0.191 116 E C 1.820 178.455 176.600 0.060 0.000 0.985 116 E CA 1.950 58.390 56.400 0.067 0.000 0.801 116 E CB -0.638 29.091 29.700 0.047 0.000 0.750 116 E HN 0.462 nan 8.360 nan 0.000 0.452 117 S N -0.086 115.642 115.700 0.046 0.000 2.383 117 S HA -0.229 4.244 4.470 0.004 0.000 0.229 117 S C 2.129 176.752 174.600 0.039 0.000 1.030 117 S CA 1.425 59.645 58.200 0.034 0.000 1.002 117 S CB -0.406 62.806 63.200 0.020 0.000 0.829 117 S HN 0.356 nan 8.310 nan 0.000 0.467 118 M N 0.880 120.510 119.600 0.050 0.000 2.394 118 M HA 0.056 4.538 4.480 0.004 0.000 0.264 118 M C 1.818 178.179 176.300 0.103 0.000 1.073 118 M CA 1.175 56.506 55.300 0.052 0.000 1.111 118 M CB -0.101 32.511 32.600 0.020 0.000 1.401 118 M HN 0.243 nan 8.290 nan 0.000 0.448 119 K N -0.891 119.581 120.400 0.120 0.000 2.103 119 K HA -0.051 4.272 4.320 0.004 0.000 0.204 119 K C 1.742 178.389 176.600 0.080 0.000 1.052 119 K CA 1.712 58.071 56.287 0.119 0.000 0.945 119 K CB -0.205 32.358 32.500 0.104 0.000 0.722 119 K HN 0.293 nan 8.250 nan 0.000 0.443 120 T N 1.501 116.091 114.554 0.060 0.000 2.652 120 T HA -0.177 4.176 4.350 0.004 0.000 0.267 120 T C 1.581 176.307 174.700 0.043 0.000 1.039 120 T CA 1.672 63.798 62.100 0.044 0.000 1.153 120 T CB -0.220 68.668 68.868 0.033 0.000 0.863 120 T HN 0.312 nan 8.240 nan 0.000 0.428 121 E N 0.674 120.899 120.200 0.041 0.000 2.110 121 E HA -0.018 4.335 4.350 0.004 0.000 0.193 121 E C 2.193 178.822 176.600 0.048 0.000 0.988 121 E CA 0.724 57.145 56.400 0.034 0.000 0.804 121 E CB -0.303 29.409 29.700 0.021 0.000 0.745 121 E HN 0.374 nan 8.360 nan 0.000 0.458 122 L N 0.910 122.174 121.223 0.067 0.000 2.191 122 L HA -0.201 4.141 4.340 0.004 0.000 0.212 122 L C 2.322 179.236 176.870 0.073 0.000 1.103 122 L CA 0.808 55.698 54.840 0.084 0.000 0.769 122 L CB -0.160 41.971 42.059 0.121 0.000 0.908 122 L HN 0.174 nan 8.230 nan 0.000 0.438 123 Q N -0.641 119.196 119.800 0.062 0.000 2.435 123 Q HA 0.016 4.358 4.340 0.004 0.000 0.207 123 Q C 0.511 176.538 176.000 0.045 0.000 0.956 123 Q CA 0.305 56.139 55.803 0.051 0.000 0.917 123 Q CB 0.145 28.909 28.738 0.043 0.000 0.997 123 Q HN 0.229 nan 8.270 nan 0.000 0.497 124 V N 2.709 122.650 119.914 0.045 0.000 2.614 124 V HA 0.021 4.144 4.120 0.004 0.000 0.291 124 V C 0.162 176.284 176.094 0.047 0.000 1.049 124 V CA -0.257 62.067 62.300 0.040 0.000 1.038 124 V CB 0.941 32.784 31.823 0.033 0.000 0.980 124 V HN 0.249 nan 8.190 nan 0.000 0.481 125 N N 4.958 123.684 118.700 0.043 0.000 2.430 125 N HA 0.240 4.982 4.740 0.004 0.000 0.265 125 N C 0.400 175.942 175.510 0.053 0.000 1.100 125 N CA 0.438 53.517 53.050 0.049 0.000 0.961 125 N CB 1.909 40.421 38.487 0.042 0.000 1.075 125 N HN 0.821 nan 8.380 nan 0.000 0.478 126 G N 1.400 110.240 108.800 0.067 0.000 2.992 126 G HA2 -0.067 3.895 3.960 0.004 0.000 0.195 126 G HA3 -0.067 3.895 3.960 0.004 0.000 0.195 126 G C 0.048 174.994 174.900 0.076 0.000 2.032 126 G CA 0.015 45.160 45.100 0.075 0.000 0.831 126 G HN 0.471 nan 8.290 nan 0.000 0.647 127 E N 1.328 121.584 120.200 0.094 0.000 2.104 127 E HA 0.274 4.626 4.350 0.004 0.000 0.278 127 E C -0.881 175.770 176.600 0.084 0.000 1.127 127 E CA -0.013 56.442 56.400 0.092 0.000 0.897 127 E CB 0.468 30.235 29.700 0.111 0.000 1.043 127 E HN 0.059 nan 8.360 nan 0.000 0.410 128 S N 3.303 119.044 115.700 0.068 0.000 2.468 128 S HA 0.471 4.944 4.470 0.004 0.000 0.190 128 S C -0.232 174.400 174.600 0.053 0.000 1.445 128 S CA -0.446 57.790 58.200 0.060 0.000 1.084 128 S CB 0.601 63.831 63.200 0.049 0.000 1.175 128 S HN 0.530 nan 8.310 nan 0.000 0.484 129 G N 1.339 110.174 108.800 0.058 0.000 2.591 129 G HA2 0.544 4.507 3.960 0.004 0.000 0.306 129 G HA3 0.544 4.507 3.960 0.004 0.000 0.306 129 G C -0.435 174.489 174.900 0.039 0.000 1.334 129 G CA -0.685 44.441 45.100 0.045 0.000 0.981 129 G HN 0.491 nan 8.290 nan 0.000 0.491 130 S N 0.749 116.463 115.700 0.023 0.000 2.617 130 S HA 0.467 4.940 4.470 0.004 0.000 0.269 130 S C 0.745 175.341 174.600 -0.008 0.000 1.292 130 S CA -0.583 57.624 58.200 0.012 0.000 1.010 130 S CB 1.063 64.267 63.200 0.007 0.000 0.944 130 S HN 0.828 nan 8.310 nan 0.000 0.536 131 R N -0.141 120.349 120.500 -0.018 0.000 3.322 131 R HA -0.119 4.224 4.340 0.004 0.000 0.253 131 R C -2.355 173.888 176.300 -0.095 0.000 0.987 131 R CA 0.657 56.726 56.100 -0.052 0.000 0.666 131 R CB -1.803 28.459 30.300 -0.063 0.000 1.072 131 R HN 0.643 nan 8.270 nan 0.000 0.447 132 P HA 0.062 nan 4.420 nan 0.000 0.278 132 P C -0.423 176.832 177.300 -0.074 0.000 1.266 132 P CA -0.416 62.648 63.100 -0.060 0.000 0.807 132 P CB 0.473 32.202 31.700 0.048 0.000 1.094 133 Y N -0.423 119.894 120.300 0.028 0.000 2.379 133 Y HA 0.403 4.956 4.550 0.005 0.000 0.337 133 Y C 1.082 176.964 175.900 -0.030 0.000 1.238 133 Y CA 0.261 58.362 58.100 0.002 0.000 1.405 133 Y CB 0.224 38.656 38.460 -0.047 0.000 1.310 133 Y HN 0.394 nan 8.280 nan 0.000 0.569 134 A N 3.206 126.106 122.820 0.134 0.000 2.371 134 A HA 0.832 5.154 4.320 0.004 0.000 0.311 134 A C -1.374 176.117 177.584 -0.154 0.000 1.068 134 A CA -0.652 51.362 52.037 -0.038 0.000 0.744 134 A CB 0.655 19.707 19.000 0.085 0.000 1.239 134 A HN 0.619 nan 8.150 nan 0.000 0.435 135 I N 1.308 121.712 120.570 -0.277 0.000 2.545 135 I HA 0.538 4.710 4.170 0.004 0.000 0.292 135 I C -0.677 175.388 176.117 -0.088 0.000 1.040 135 I CA -0.690 60.468 61.300 -0.237 0.000 1.068 135 I CB 2.302 39.987 38.000 -0.525 0.000 1.251 135 I HN 0.279 nan 8.210 nan 0.000 0.424 136 V N 6.595 126.459 119.914 -0.083 0.000 2.444 136 V HA 0.525 4.648 4.120 0.004 0.000 0.294 136 V C -0.335 175.696 176.094 -0.104 0.000 1.022 136 V CA -0.433 61.802 62.300 -0.108 0.000 0.850 136 V CB 1.660 33.316 31.823 -0.277 0.000 0.992 136 V HN 0.492 nan 8.190 nan 0.000 0.426 137 I N 7.039 127.571 120.570 -0.064 0.000 2.411 137 I HA 0.409 4.582 4.170 0.004 0.000 0.284 137 I C -2.557 173.450 176.117 -0.184 0.000 1.012 137 I CA -1.958 59.235 61.300 -0.180 0.000 1.119 137 I CB 2.469 40.277 38.000 -0.320 0.000 1.261 137 I HN 0.423 nan 8.210 nan 0.000 0.448 138 P HA 0.340 nan 4.420 nan 0.000 0.271 138 P C -0.757 176.485 177.300 -0.097 0.000 1.218 138 P CA -0.019 63.017 63.100 -0.107 0.000 0.780 138 P CB 0.810 32.460 31.700 -0.082 0.000 0.901 139 I N 1.608 122.185 120.570 0.012 0.000 2.619 139 I HA 0.409 4.582 4.170 0.004 0.000 0.292 139 I C -0.125 176.079 176.117 0.145 0.000 1.100 139 I CA -0.803 60.533 61.300 0.060 0.000 1.043 139 I CB 2.529 40.575 38.000 0.076 0.000 1.239 139 I HN 0.182 nan 8.210 nan 0.000 0.420 140 K N 5.791 126.258 120.400 0.111 0.000 2.426 140 K HA 0.453 4.776 4.320 0.004 0.000 0.254 140 K C -0.941 175.714 176.600 0.091 0.000 0.936 140 K CA -0.787 55.580 56.287 0.135 0.000 0.801 140 K CB 1.679 34.242 32.500 0.106 0.000 1.139 140 K HN 0.408 nan 8.250 nan 0.000 0.424 141 K N 2.106 122.579 120.400 0.122 0.000 2.098 141 K HA 0.112 4.434 4.320 0.004 0.000 0.257 141 K C -0.136 176.490 176.600 0.042 0.000 0.999 141 K CA -0.432 55.806 56.287 -0.082 0.000 0.924 141 K CB 0.882 33.130 32.500 -0.420 0.000 1.028 141 K HN 0.794 nan 8.250 nan 0.000 0.466 142 D N -0.634 119.772 120.400 0.010 0.000 2.411 142 D HA 0.174 4.816 4.640 0.004 0.000 0.251 142 D C 0.856 177.258 176.300 0.171 0.000 1.201 142 D CA -0.440 53.629 54.000 0.115 0.000 0.996 142 D CB 0.406 41.277 40.800 0.118 0.000 1.101 142 D HN 0.350 nan 8.370 nan 0.000 0.504 143 A N 0.265 123.216 122.820 0.219 0.000 1.883 143 A HA -0.233 4.090 4.320 0.004 0.000 0.217 143 A C 1.926 179.641 177.584 0.219 0.000 1.186 143 A CA 1.877 54.079 52.037 0.274 0.000 0.624 143 A CB -0.999 18.118 19.000 0.195 0.000 0.822 143 A HN 0.653 nan 8.150 nan 0.000 0.444 144 E N -0.827 119.486 120.200 0.188 0.000 2.130 144 E HA -0.230 4.122 4.350 0.004 0.000 0.196 144 E C 1.696 178.318 176.600 0.037 0.000 0.998 144 E CA 1.332 57.837 56.400 0.174 0.000 0.806 144 E CB -0.360 29.519 29.700 0.299 0.000 0.738 144 E HN 0.820 nan 8.360 nan 0.000 0.459 145 W N -0.104 120.995 121.300 -0.334 0.000 2.338 145 W HA -0.235 4.425 4.660 -0.000 0.000 0.304 145 W C 1.107 177.348 176.519 -0.463 0.000 1.212 145 W CA 1.318 58.234 57.345 -0.715 0.000 1.264 145 W CB -0.479 28.431 29.460 -0.916 0.000 1.142 145 W HN 0.201 nan 8.180 nan 0.000 0.512 146 W N 0.221 121.559 121.300 0.063 0.000 2.436 146 W HA 0.008 4.670 4.660 0.005 0.000 0.284 146 W C 2.700 179.172 176.519 -0.078 0.000 1.225 146 W CA 1.153 58.486 57.345 -0.020 0.000 1.271 146 W CB -0.895 28.622 29.460 0.095 0.000 1.114 146 W HN -0.129 nan 8.180 nan 0.000 0.559 147 A N 0.442 123.343 122.820 0.134 0.000 2.015 147 A HA -0.012 4.310 4.320 0.004 0.000 0.219 147 A C 1.074 178.644 177.584 -0.023 0.000 1.163 147 A CA 0.525 52.600 52.037 0.065 0.000 0.646 147 A CB -0.876 18.167 19.000 0.071 0.000 0.806 147 A HN 0.132 nan 8.150 nan 0.000 0.448 148 L N 1.306 122.448 121.223 -0.135 0.000 2.499 148 L HA 0.082 4.425 4.340 0.004 0.000 0.281 148 L C 0.434 177.217 176.870 -0.145 0.000 1.234 148 L CA -0.452 54.274 54.840 -0.191 0.000 0.839 148 L CB 0.190 42.013 42.059 -0.394 0.000 1.104 148 L HN 0.515 nan 8.230 nan 0.000 0.500 149 D N 0.827 121.165 120.400 -0.103 0.000 2.383 149 D HA 0.024 4.666 4.640 0.004 0.000 0.248 149 D C 0.546 176.805 176.300 -0.068 0.000 1.170 149 D CA -0.577 53.388 54.000 -0.059 0.000 0.977 149 D CB 0.792 41.574 40.800 -0.030 0.000 1.120 149 D HN 0.423 nan 8.370 nan 0.000 0.481 150 Q N -0.165 119.630 119.800 -0.008 0.000 2.112 150 Q HA -0.242 4.101 4.340 0.004 0.000 0.206 150 Q C 1.809 177.836 176.000 0.046 0.000 0.987 150 Q CA 2.167 58.000 55.803 0.050 0.000 0.858 150 Q CB -0.204 28.572 28.738 0.063 0.000 0.905 150 Q HN 0.736 nan 8.270 nan 0.000 0.420 151 E N -1.227 118.984 120.200 0.017 0.000 2.110 151 E HA -0.199 4.154 4.350 0.004 0.000 0.193 151 E C 1.715 178.307 176.600 -0.014 0.000 0.988 151 E CA 0.943 57.355 56.400 0.021 0.000 0.804 151 E CB -0.179 29.531 29.700 0.016 0.000 0.745 151 E HN 0.454 nan 8.360 nan 0.000 0.458 152 A N 1.250 124.033 122.820 -0.062 0.000 1.873 152 A HA -0.153 4.170 4.320 0.004 0.000 0.215 152 A C 2.180 179.652 177.584 -0.187 0.000 1.186 152 A CA 1.338 53.313 52.037 -0.103 0.000 0.616 152 A CB -0.404 18.522 19.000 -0.123 0.000 0.823 152 A HN 0.153 nan 8.150 nan 0.000 0.442 153 R N -1.020 119.294 120.500 -0.311 0.000 2.075 153 R HA -0.076 4.267 4.340 0.004 0.000 0.232 153 R C 2.301 178.311 176.300 -0.484 0.000 1.126 153 R CA 1.761 57.521 56.100 -0.566 0.000 0.963 153 R CB -0.635 29.267 30.300 -0.663 0.000 0.858 153 R HN 0.547 nan 8.270 nan 0.000 0.435 154 T N 0.917 115.342 114.554 -0.214 0.000 2.684 154 T HA -0.166 4.187 4.350 0.004 0.000 0.267 154 T C 1.931 176.704 174.700 0.121 0.000 1.036 154 T CA 1.452 63.556 62.100 0.006 0.000 1.148 154 T CB -0.282 68.713 68.868 0.211 0.000 0.863 154 T HN 0.369 nan 8.240 nan 0.000 0.436 155 A N 1.222 124.074 122.820 0.053 0.000 1.908 155 A HA -0.043 4.280 4.320 0.004 0.000 0.218 155 A C 2.314 179.919 177.584 0.034 0.000 1.181 155 A CA 1.375 53.444 52.037 0.053 0.000 0.627 155 A CB -0.893 18.121 19.000 0.023 0.000 0.818 155 A HN 0.486 nan 8.150 nan 0.000 0.445 156 L N -1.594 119.639 121.223 0.015 0.000 2.093 156 L HA -0.166 4.176 4.340 0.004 0.000 0.208 156 L C 2.657 179.587 176.870 0.101 0.000 1.085 156 L CA 0.927 55.815 54.840 0.079 0.000 0.755 156 L CB -0.416 41.749 42.059 0.176 0.000 0.904 156 L HN 0.271 nan 8.230 nan 0.000 0.435 157 M N -0.666 118.981 119.600 0.079 0.000 2.229 157 M HA -0.191 4.291 4.480 0.004 0.000 0.264 157 M C 2.195 178.581 176.300 0.144 0.000 1.063 157 M CA 1.377 56.789 55.300 0.187 0.000 1.114 157 M CB -1.003 31.687 32.600 0.151 0.000 1.387 157 M HN 0.268 nan 8.290 nan 0.000 0.420 158 Q N 0.049 119.802 119.800 -0.078 0.000 2.084 158 Q HA -0.222 4.120 4.340 0.004 0.000 0.202 158 Q C 2.038 177.847 176.000 -0.319 0.000 0.978 158 Q CA 1.759 57.160 55.803 -0.670 0.000 0.844 158 Q CB -0.038 28.445 28.738 -0.426 0.000 0.898 158 Q HN 0.598 nan 8.270 nan 0.000 0.426 159 E N -0.801 119.333 120.200 -0.111 0.000 2.077 159 E HA -0.285 4.068 4.350 0.004 0.000 0.193 159 E C 1.891 178.477 176.600 -0.024 0.000 0.989 159 E CA 1.376 57.742 56.400 -0.055 0.000 0.800 159 E CB -0.146 29.553 29.700 -0.001 0.000 0.746 159 E HN 0.505 nan 8.360 nan 0.000 0.452 160 H N 0.041 119.072 119.070 -0.065 0.000 2.267 160 H HA -0.106 4.453 4.556 0.005 0.000 0.297 160 H C 2.022 177.323 175.328 -0.044 0.000 1.080 160 H CA 2.765 58.790 56.048 -0.037 0.000 1.278 160 H CB -0.578 29.184 29.762 -0.000 0.000 1.365 160 H HN 0.035 nan 8.280 nan 0.000 0.489 161 T N 0.014 114.450 114.554 -0.196 0.000 2.684 161 T HA -0.249 4.104 4.350 0.004 0.000 0.267 161 T C 1.965 176.546 174.700 -0.197 0.000 1.036 161 T CA 1.715 63.676 62.100 -0.231 0.000 1.148 161 T CB -0.402 68.346 68.868 -0.200 0.000 0.863 161 T HN 0.377 nan 8.240 nan 0.000 0.436 162 Q N 1.296 120.980 119.800 -0.195 0.000 2.061 162 Q HA -0.040 4.303 4.340 0.004 0.000 0.204 162 Q C 2.293 178.237 176.000 -0.094 0.000 0.984 162 Q CA 1.970 57.691 55.803 -0.136 0.000 0.846 162 Q CB -0.702 27.957 28.738 -0.133 0.000 0.902 162 Q HN 0.512 nan 8.270 nan 0.000 0.421 163 A N -0.207 122.554 122.820 -0.098 0.000 1.972 163 A HA 0.009 4.332 4.320 0.004 0.000 0.219 163 A C 2.133 179.709 177.584 -0.012 0.000 1.169 163 A CA 1.778 53.778 52.037 -0.062 0.000 0.635 163 A CB -0.802 18.150 19.000 -0.079 0.000 0.810 163 A HN 0.523 nan 8.150 nan 0.000 0.446 164 A N -1.115 121.661 122.820 -0.073 0.000 2.169 164 A HA 0.384 4.707 4.320 0.004 0.000 0.210 164 A C 1.923 179.564 177.584 0.096 0.000 1.168 164 A CA 0.294 52.334 52.037 0.004 0.000 0.813 164 A CB -0.320 18.573 19.000 -0.178 0.000 0.861 164 A HN 0.399 nan 8.150 nan 0.000 0.481 165 L N 0.095 121.326 121.223 0.014 0.000 2.013 165 L HA -0.147 4.195 4.340 0.004 0.000 0.212 165 L C -0.512 176.354 176.870 -0.006 0.000 1.073 165 L CA 1.716 56.562 54.840 0.010 0.000 0.753 165 L CB -1.335 40.712 42.059 -0.022 0.000 0.890 165 L HN 0.232 nan 8.230 nan 0.000 0.432 166 P HA -0.207 nan 4.420 nan 0.000 0.218 166 P C 0.839 177.944 177.300 -0.325 0.000 1.146 166 P CA 1.588 64.540 63.100 -0.246 0.000 0.813 166 P CB -0.106 31.346 31.700 -0.413 0.000 0.778 167 Y N -1.781 118.509 120.300 -0.016 0.000 2.511 167 Y HA 0.115 4.668 4.550 0.005 0.000 0.279 167 Y C 2.179 178.107 175.900 0.046 0.000 1.157 167 Y CA 0.056 58.161 58.100 0.007 0.000 1.300 167 Y CB -0.826 37.623 38.460 -0.019 0.000 1.052 167 Y HN -0.133 nan 8.280 nan 0.000 0.529 168 L N 0.049 121.359 121.223 0.145 0.000 2.187 168 L HA -0.270 4.073 4.340 0.004 0.000 0.213 168 L C 2.412 179.343 176.870 0.101 0.000 1.100 168 L CA 1.409 56.325 54.840 0.127 0.000 0.765 168 L CB -0.272 41.842 42.059 0.091 0.000 0.904 168 L HN 0.218 nan 8.230 nan 0.000 0.437 169 K N -0.203 120.236 120.400 0.065 0.000 2.009 169 K HA -0.195 4.128 4.320 0.004 0.000 0.210 169 K C 1.809 178.458 176.600 0.081 0.000 1.049 169 K CA 2.110 58.428 56.287 0.052 0.000 0.929 169 K CB 0.000 32.508 32.500 0.013 0.000 0.714 169 K HN 0.388 nan 8.250 nan 0.000 0.440 170 T N -2.948 111.672 114.554 0.109 0.000 3.054 170 T HA 0.230 4.583 4.350 0.004 0.000 0.255 170 T C 0.063 174.866 174.700 0.172 0.000 1.035 170 T CA -0.567 61.611 62.100 0.130 0.000 0.941 170 T CB 0.627 69.572 68.868 0.129 0.000 1.026 170 T HN -0.141 nan 8.240 nan 0.000 0.533 171 V N 1.418 121.455 119.914 0.205 0.000 2.483 171 V HA 0.523 4.645 4.120 0.004 0.000 0.297 171 V C -0.355 175.886 176.094 0.246 0.000 1.027 171 V CA -1.258 61.196 62.300 0.256 0.000 0.855 171 V CB 1.849 33.877 31.823 0.342 0.000 0.995 171 V HN 0.260 nan 8.190 nan 0.000 0.424 172 K N 4.579 125.108 120.400 0.216 0.000 2.098 172 K HA 0.660 4.983 4.320 0.004 0.000 0.261 172 K C -0.343 176.365 176.600 0.180 0.000 0.987 172 K CA -0.613 55.783 56.287 0.182 0.000 0.916 172 K CB 1.100 33.690 32.500 0.150 0.000 1.039 172 K HN 0.802 nan 8.250 nan 0.000 0.455 173 K N 2.025 122.491 120.400 0.110 0.000 2.508 173 K HA 0.472 4.795 4.320 0.004 0.000 0.260 173 K C -1.660 174.928 176.600 -0.019 0.000 0.949 173 K CA -1.004 55.241 56.287 -0.069 0.000 0.834 173 K CB 2.085 34.593 32.500 0.013 0.000 1.365 173 K HN 0.489 nan 8.250 nan 0.000 0.437 174 K N 1.968 122.317 120.400 -0.085 0.000 2.542 174 K HA 0.393 4.716 4.320 0.004 0.000 0.259 174 K C -2.130 174.398 176.600 -0.121 0.000 0.932 174 K CA -0.870 55.393 56.287 -0.040 0.000 0.820 174 K CB 1.840 34.378 32.500 0.064 0.000 1.345 174 K HN 0.537 nan 8.250 nan 0.000 0.432 175 L N 3.829 124.927 121.223 -0.208 0.000 2.341 175 L HA 0.538 4.881 4.340 0.004 0.000 0.278 175 L C -1.891 174.816 176.870 -0.272 0.000 1.005 175 L CA -0.255 54.503 54.840 -0.137 0.000 0.818 175 L CB 1.134 43.160 42.059 -0.054 0.000 1.259 175 L HN 0.575 nan 8.230 nan 0.000 0.418 176 Y N 2.806 123.143 120.300 0.062 0.000 2.393 176 Y HA 0.466 5.018 4.550 0.004 0.000 0.341 176 Y C -0.545 175.361 175.900 0.010 0.000 0.988 176 Y CA -0.524 57.653 58.100 0.128 0.000 1.078 176 Y CB 1.468 40.055 38.460 0.211 0.000 1.203 176 Y HN 0.550 nan 8.280 nan 0.000 0.453 177 H N 0.475 119.721 119.070 0.293 0.000 2.761 177 H HA 0.216 4.775 4.556 0.004 0.000 0.284 177 H C 0.596 175.975 175.328 0.083 0.000 1.105 177 H CA -0.117 56.018 56.048 0.144 0.000 1.352 177 H CB 1.567 31.394 29.762 0.109 0.000 1.423 177 H HN 0.654 nan 8.280 nan 0.000 0.464 178 S N 2.084 117.803 115.700 0.032 0.000 2.502 178 S HA 0.020 4.493 4.470 0.004 0.000 0.215 178 S C 0.428 175.036 174.600 0.013 0.000 1.009 178 S CA -0.257 57.983 58.200 0.066 0.000 0.908 178 S CB 0.207 63.439 63.200 0.053 0.000 0.801 178 S HN 0.658 nan 8.310 nan 0.000 0.505 179 T N 1.878 116.386 114.554 -0.077 0.000 2.905 179 T HA 0.384 4.737 4.350 0.004 0.000 0.299 179 T C 1.330 176.015 174.700 -0.024 0.000 1.024 179 T CA 0.941 62.996 62.100 -0.075 0.000 1.151 179 T CB 0.355 69.135 68.868 -0.147 0.000 0.987 179 T HN 0.694 nan 8.240 nan 0.000 0.535 180 G N 2.122 110.912 108.800 -0.017 0.000 2.225 180 G HA2 -0.249 3.714 3.960 0.004 0.000 0.254 180 G HA3 -0.249 3.714 3.960 0.004 0.000 0.254 180 G C 0.702 175.615 174.900 0.022 0.000 0.988 180 G CA 0.304 45.401 45.100 -0.005 0.000 0.625 180 G HN 0.669 nan 8.290 nan 0.000 0.527 181 L N 0.364 121.618 121.223 0.053 0.000 2.590 181 L HA 0.403 4.745 4.340 0.004 0.000 0.227 181 L C 0.984 177.926 176.870 0.121 0.000 1.099 181 L CA 0.746 55.639 54.840 0.088 0.000 0.872 181 L CB -0.009 42.136 42.059 0.144 0.000 1.088 181 L HN 0.527 nan 8.230 nan 0.000 0.479 182 D N -3.512 116.934 120.400 0.077 0.000 3.435 182 D HA 0.062 4.704 4.640 0.004 0.000 0.352 182 D C -0.512 175.805 176.300 0.028 0.000 1.460 182 D CA -0.554 53.478 54.000 0.054 0.000 0.935 182 D CB 0.071 40.900 40.800 0.049 0.000 1.468 182 D HN -0.320 nan 8.370 nan 0.000 0.573 183 D N -0.572 119.839 120.400 0.018 0.000 2.358 183 D HA 0.258 4.901 4.640 0.004 0.000 0.224 183 D C 0.078 176.393 176.300 0.025 0.000 1.123 183 D CA 0.216 54.227 54.000 0.018 0.000 0.833 183 D CB 0.546 41.353 40.800 0.012 0.000 0.946 183 D HN 0.391 nan 8.370 nan 0.000 0.505 184 V N -3.132 116.795 119.914 0.022 0.000 3.001 184 V HA 0.469 4.591 4.120 0.004 0.000 0.314 184 V C 0.534 176.631 176.094 0.006 0.000 1.099 184 V CA -0.770 61.548 62.300 0.031 0.000 0.989 184 V CB 2.776 34.614 31.823 0.025 0.000 1.040 184 V HN -0.316 nan 8.190 nan 0.000 0.434 185 D N 0.617 121.021 120.400 0.007 0.000 2.216 185 D HA 0.222 4.865 4.640 0.004 0.000 0.208 185 D C -0.159 175.813 176.300 -0.548 0.000 0.960 185 D CA 1.702 55.575 54.000 -0.211 0.000 0.861 185 D CB 0.310 41.077 40.800 -0.055 0.000 0.985 185 D HN 0.540 nan 8.370 nan 0.000 0.493 186 F N -0.155 119.836 119.950 0.068 0.000 2.599 186 F HA 0.465 4.993 4.527 0.003 0.000 0.311 186 F C -0.228 175.570 175.800 -0.004 0.000 1.076 186 F CA -1.017 56.992 58.000 0.014 0.000 0.937 186 F CB 1.883 40.864 39.000 -0.031 0.000 1.282 186 F HN -0.376 nan 8.300 nan 0.000 0.460 187 I N 1.726 122.421 120.570 0.208 0.000 2.362 187 I HA 0.381 4.554 4.170 0.004 0.000 0.289 187 I C -0.366 175.825 176.117 0.123 0.000 0.994 187 I CA -0.659 60.678 61.300 0.061 0.000 1.158 187 I CB 1.879 39.830 38.000 -0.081 0.000 1.315 187 I HN 0.637 nan 8.210 nan 0.000 0.451 188 T N 2.700 117.276 114.554 0.036 0.000 2.829 188 T HA 0.510 4.862 4.350 0.004 0.000 0.282 188 T C -0.908 173.783 174.700 -0.014 0.000 0.990 188 T CA -0.604 61.519 62.100 0.039 0.000 1.028 188 T CB 1.430 70.426 68.868 0.214 0.000 0.951 188 T HN 0.448 nan 8.240 nan 0.000 0.460 189 Y N 2.785 122.867 120.300 -0.364 0.000 2.425 189 Y HA 0.682 5.235 4.550 0.004 0.000 0.344 189 Y C -2.139 173.412 175.900 -0.582 0.000 0.969 189 Y CA -1.994 55.961 58.100 -0.241 0.000 1.052 189 Y CB 1.566 40.096 38.460 0.117 0.000 1.215 189 Y HN 0.744 nan 8.280 nan 0.000 0.451 190 F N 2.784 122.346 119.950 -0.647 0.000 2.591 190 F HA 0.514 5.044 4.527 0.004 0.000 0.309 190 F C -0.870 174.576 175.800 -0.591 0.000 1.098 190 F CA -0.959 56.777 58.000 -0.440 0.000 0.937 190 F CB 2.317 41.184 39.000 -0.221 0.000 1.250 190 F HN 0.394 nan 8.300 nan 0.000 0.447 191 E N 0.636 120.767 120.200 -0.114 0.000 2.222 191 E HA 0.655 5.008 4.350 0.004 0.000 0.267 191 E C -1.082 175.563 176.600 0.074 0.000 0.884 191 E CA -0.927 55.458 56.400 -0.026 0.000 0.764 191 E CB 2.764 32.499 29.700 0.059 0.000 1.169 191 E HN 0.524 nan 8.360 nan 0.000 0.413 192 T N 0.927 115.534 114.554 0.088 0.000 2.932 192 T HA 0.127 4.480 4.350 0.004 0.000 0.318 192 T C -0.257 174.567 174.700 0.207 0.000 1.265 192 T CA -0.524 61.661 62.100 0.141 0.000 1.036 192 T CB 1.380 70.332 68.868 0.140 0.000 1.209 192 T HN 0.413 nan 8.240 nan 0.000 0.484 193 E N 1.993 122.303 120.200 0.184 0.000 2.400 193 E HA 0.133 4.486 4.350 0.004 0.000 0.195 193 E C 0.379 177.139 176.600 0.267 0.000 1.012 193 E CA 0.308 56.830 56.400 0.203 0.000 0.875 193 E CB 0.475 30.244 29.700 0.114 0.000 0.859 193 E HN 0.375 nan 8.360 nan 0.000 0.498 194 R N 1.191 121.813 120.500 0.203 0.000 2.363 194 R HA 0.320 4.663 4.340 0.004 0.000 0.297 194 R C 1.165 177.527 176.300 0.104 0.000 1.208 194 R CA -0.167 56.022 56.100 0.149 0.000 1.121 194 R CB 0.746 31.123 30.300 0.127 0.000 1.124 194 R HN 0.003 nan 8.270 nan 0.000 0.561 195 L N 1.246 122.462 121.223 -0.012 0.000 2.131 195 L HA -0.209 4.134 4.340 0.004 0.000 0.210 195 L C 2.232 179.124 176.870 0.038 0.000 1.092 195 L CA 1.537 56.328 54.840 -0.081 0.000 0.759 195 L CB -0.102 41.750 42.059 -0.344 0.000 0.903 195 L HN 0.624 nan 8.230 nan 0.000 0.435 196 E N 0.040 120.256 120.200 0.026 0.000 2.150 196 E HA -0.226 4.126 4.350 0.004 0.000 0.193 196 E C 1.598 178.272 176.600 0.124 0.000 0.985 196 E CA 1.161 57.592 56.400 0.051 0.000 0.814 196 E CB 0.192 29.901 29.700 0.016 0.000 0.752 196 E HN 0.413 nan 8.360 nan 0.000 0.466 197 D N -0.128 120.358 120.400 0.143 0.000 2.117 197 D HA -0.160 4.483 4.640 0.004 0.000 0.198 197 D C 1.569 177.921 176.300 0.086 0.000 0.982 197 D CA 0.698 54.815 54.000 0.195 0.000 0.828 197 D CB -0.353 40.593 40.800 0.245 0.000 0.967 197 D HN 0.205 nan 8.370 nan 0.000 0.464 198 F N 1.108 121.030 119.950 -0.047 0.000 2.134 198 F HA -0.212 4.318 4.527 0.005 0.000 0.299 198 F C 2.399 178.072 175.800 -0.211 0.000 1.097 198 F CA 1.662 59.562 58.000 -0.167 0.000 1.264 198 F CB -0.380 38.527 39.000 -0.154 0.000 1.001 198 F HN 0.039 nan 8.300 nan 0.000 0.479 199 H N 0.227 119.216 119.070 -0.134 0.000 2.290 199 H HA -0.177 4.382 4.556 0.005 0.000 0.298 199 H C 2.075 177.210 175.328 -0.321 0.000 1.087 199 H CA 2.465 58.390 56.048 -0.204 0.000 1.291 199 H CB -0.518 29.189 29.762 -0.091 0.000 1.369 199 H HN 0.147 nan 8.280 nan 0.000 0.492 200 N N 0.279 118.824 118.700 -0.260 0.000 2.289 200 N HA -0.123 4.620 4.740 0.004 0.000 0.184 200 N C 2.014 177.090 175.510 -0.723 0.000 1.016 200 N CA 1.038 53.885 53.050 -0.338 0.000 0.872 200 N CB -0.347 38.146 38.487 0.010 0.000 0.973 200 N HN 0.373 nan 8.380 nan 0.000 0.433 201 L N 0.987 121.557 121.223 -1.088 0.000 2.005 201 L HA -0.053 4.290 4.340 0.004 0.000 0.207 201 L C 1.990 178.358 176.870 -0.836 0.000 1.072 201 L CA 1.406 55.458 54.840 -1.314 0.000 0.744 201 L CB -0.797 40.573 42.059 -1.148 0.000 0.895 201 L HN -0.130 nan 8.230 nan 0.000 0.433 202 V N 0.342 119.743 119.914 -0.854 0.000 2.469 202 V HA -0.234 3.889 4.120 0.004 0.000 0.251 202 V C 2.885 178.627 176.094 -0.587 0.000 1.064 202 V CA 1.675 63.584 62.300 -0.651 0.000 1.066 202 V CB -0.963 30.495 31.823 -0.609 0.000 0.667 202 V HN 0.461 nan 8.190 nan 0.000 0.461 203 R N 0.230 120.361 120.500 -0.616 0.000 2.066 203 R HA -0.073 4.269 4.340 0.004 0.000 0.232 203 R C 2.414 178.461 176.300 -0.422 0.000 1.131 203 R CA 1.672 57.458 56.100 -0.523 0.000 0.955 203 R CB -0.827 29.173 30.300 -0.500 0.000 0.851 203 R HN 0.507 nan 8.270 nan 0.000 0.432 204 A N 1.028 123.621 122.820 -0.377 0.000 1.908 204 A HA -0.144 4.178 4.320 0.004 0.000 0.218 204 A C 2.362 179.786 177.584 -0.266 0.000 1.181 204 A CA 1.262 53.144 52.037 -0.258 0.000 0.627 204 A CB -0.569 18.324 19.000 -0.179 0.000 0.818 204 A HN 0.283 nan 8.150 nan 0.000 0.445 205 L N -1.134 119.894 121.223 -0.326 0.000 2.156 205 L HA -0.177 4.166 4.340 0.004 0.000 0.208 205 L C 2.612 179.233 176.870 -0.414 0.000 1.095 205 L CA 1.056 55.744 54.840 -0.253 0.000 0.770 205 L CB -0.490 41.471 42.059 -0.163 0.000 0.914 205 L HN 0.481 nan 8.230 nan 0.000 0.439 206 Q N -0.346 119.014 119.800 -0.734 0.000 2.437 206 Q HA -0.167 4.176 4.340 0.004 0.000 0.210 206 Q C 1.794 177.402 176.000 -0.653 0.000 0.972 206 Q CA 0.797 55.832 55.803 -1.279 0.000 0.903 206 Q CB 0.115 28.113 28.738 -1.232 0.000 0.967 206 Q HN 0.554 nan 8.270 nan 0.000 0.486 207 Q N -0.197 119.385 119.800 -0.363 0.000 2.396 207 Q HA 0.058 4.401 4.340 0.004 0.000 0.209 207 Q C 0.871 176.808 176.000 -0.105 0.000 0.906 207 Q CA 0.240 55.923 55.803 -0.200 0.000 0.927 207 Q CB 0.330 28.968 28.738 -0.167 0.000 1.069 207 Q HN 0.271 nan 8.270 nan 0.000 0.523 208 V N -0.710 119.158 119.914 -0.076 0.000 2.732 208 V HA 0.158 4.281 4.120 0.004 0.000 0.297 208 V C 1.254 177.376 176.094 0.047 0.000 1.060 208 V CA -0.591 61.708 62.300 -0.003 0.000 1.038 208 V CB 1.021 32.861 31.823 0.029 0.000 1.003 208 V HN 0.003 nan 8.190 nan 0.000 0.481 209 K N 1.263 121.695 120.400 0.054 0.000 2.160 209 K HA -0.195 4.128 4.320 0.004 0.000 0.206 209 K C 1.960 178.637 176.600 0.128 0.000 1.047 209 K CA 1.803 58.136 56.287 0.076 0.000 0.930 209 K CB -0.119 32.428 32.500 0.079 0.000 0.720 209 K HN 0.925 nan 8.250 nan 0.000 0.450 210 E N 0.987 121.277 120.200 0.150 0.000 2.209 210 E HA -0.222 4.131 4.350 0.004 0.000 0.196 210 E C 1.767 178.379 176.600 0.020 0.000 0.993 210 E CA 0.905 57.391 56.400 0.143 0.000 0.819 210 E CB -0.128 29.592 29.700 0.033 0.000 0.745 210 E HN 0.283 nan 8.360 nan 0.000 0.477 211 F N 2.892 122.773 119.950 -0.116 0.000 2.126 211 F HA -0.177 4.352 4.527 0.004 0.000 0.299 211 F C 2.444 178.129 175.800 -0.192 0.000 1.096 211 F CA 2.161 60.047 58.000 -0.190 0.000 1.255 211 F CB -0.272 38.597 39.000 -0.218 0.000 0.997 211 F HN 0.016 nan 8.300 nan 0.000 0.479 212 R N -0.742 119.648 120.500 -0.185 0.000 2.328 212 R HA -0.128 4.215 4.340 0.004 0.000 0.207 212 R C 0.889 176.927 176.300 -0.437 0.000 1.056 212 R CA 1.435 57.338 56.100 -0.328 0.000 1.016 212 R CB -1.155 29.017 30.300 -0.214 0.000 0.872 212 R HN 0.409 nan 8.270 nan 0.000 0.471 213 H N 0.501 119.411 119.070 -0.266 0.000 2.526 213 H HA 0.196 4.755 4.556 0.005 0.000 0.274 213 H C -0.303 174.806 175.328 -0.365 0.000 0.999 213 H CA -0.177 55.720 56.048 -0.253 0.000 1.157 213 H CB 0.275 29.921 29.762 -0.194 0.000 1.407 213 H HN 0.167 nan 8.280 nan 0.000 0.568 214 N N 1.649 120.132 118.700 -0.363 0.000 2.555 214 N HA 0.017 4.760 4.740 0.004 0.000 0.244 214 N C 1.467 176.860 175.510 -0.194 0.000 1.114 214 N CA 0.012 52.889 53.050 -0.288 0.000 0.963 214 N CB 0.892 39.188 38.487 -0.318 0.000 1.276 214 N HN 0.292 nan 8.380 nan 0.000 0.510 215 R N 1.517 121.964 120.500 -0.088 0.000 2.120 215 R HA -0.010 4.332 4.340 0.004 0.000 0.234 215 R C 0.194 176.500 176.300 0.009 0.000 1.123 215 R CA 1.116 57.197 56.100 -0.032 0.000 0.975 215 R CB 0.353 30.665 30.300 0.020 0.000 0.866 215 R HN 0.363 nan 8.270 nan 0.000 0.446 216 R N -0.203 120.322 120.500 0.042 0.000 2.502 216 R HA 0.155 4.498 4.340 0.004 0.000 0.300 216 R C -2.044 174.346 176.300 0.150 0.000 0.984 216 R CA -0.457 55.704 56.100 0.102 0.000 0.882 216 R CB 0.974 31.324 30.300 0.083 0.000 1.180 216 R HN -0.011 nan 8.270 nan 0.000 0.444 217 F N 5.398 125.369 119.950 0.035 0.000 2.552 217 F HA 0.485 5.015 4.527 0.005 0.000 0.369 217 F C 0.369 176.168 175.800 -0.001 0.000 1.112 217 F CA 0.800 58.804 58.000 0.006 0.000 1.129 217 F CB 1.248 40.232 39.000 -0.026 0.000 1.360 217 F HN 0.873 nan 8.300 nan 0.000 0.473 218 G N 3.132 111.779 108.800 -0.255 0.000 2.516 218 G HA2 -0.133 3.829 3.960 0.004 0.000 0.220 218 G HA3 -0.133 3.829 3.960 0.004 0.000 0.220 218 G C -0.454 174.395 174.900 -0.085 0.000 1.165 218 G CA -0.279 44.670 45.100 -0.252 0.000 1.013 218 G HN 0.995 nan 8.290 nan 0.000 0.590 219 H N 0.266 119.323 119.070 -0.021 0.000 2.794 219 H HA -0.103 4.456 4.556 0.004 0.000 0.334 219 H C -2.167 173.140 175.328 -0.034 0.000 1.154 219 H CA 1.472 57.513 56.048 -0.012 0.000 1.129 219 H CB -1.904 27.858 29.762 0.001 0.000 1.600 219 H HN 0.694 nan 8.280 nan 0.000 0.410 220 P HA 0.284 nan 4.420 nan 0.000 0.285 220 P C -0.066 177.179 177.300 -0.092 0.000 1.280 220 P CA -0.550 62.533 63.100 -0.028 0.000 0.862 220 P CB 1.358 33.054 31.700 -0.007 0.000 1.153 221 T N 1.939 116.429 114.554 -0.106 0.000 2.727 221 T HA 0.360 4.713 4.350 0.004 0.000 0.298 221 T C 0.163 174.824 174.700 -0.066 0.000 0.942 221 T CA -0.214 61.828 62.100 -0.098 0.000 0.997 221 T CB -0.442 68.382 68.868 -0.073 0.000 0.917 221 T HN 0.159 nan 8.240 nan 0.000 0.487 222 L N 4.675 125.854 121.223 -0.075 0.000 2.276 222 L HA 0.577 4.919 4.340 0.004 0.000 0.286 222 L C -0.411 176.421 176.870 -0.063 0.000 1.061 222 L CA -0.929 53.876 54.840 -0.058 0.000 0.807 222 L CB 1.047 43.064 42.059 -0.070 0.000 1.177 222 L HN 0.362 nan 8.230 nan 0.000 0.429 223 L N 3.125 124.327 121.223 -0.035 0.000 2.362 223 L HA 0.958 5.301 4.340 0.004 0.000 0.275 223 L C -0.194 176.697 176.870 0.036 0.000 0.998 223 L CA 0.216 55.039 54.840 -0.028 0.000 0.820 223 L CB 1.776 43.814 42.059 -0.036 0.000 1.270 223 L HN 0.599 nan 8.230 nan 0.000 0.415 224 G N 1.458 110.309 108.800 0.085 0.000 2.619 224 G HA2 0.590 4.553 3.960 0.004 0.000 0.305 224 G HA3 0.590 4.553 3.960 0.004 0.000 0.305 224 G C -1.495 173.542 174.900 0.228 0.000 1.330 224 G CA -0.038 45.158 45.100 0.159 0.000 0.789 224 G HN 0.685 nan 8.290 nan 0.000 0.487 225 T N -1.748 112.928 114.554 0.202 0.000 2.824 225 T HA 0.613 4.965 4.350 0.004 0.000 0.282 225 T C 0.041 174.836 174.700 0.159 0.000 0.993 225 T CA -0.483 61.688 62.100 0.119 0.000 0.967 225 T CB 1.747 70.604 68.868 -0.018 0.000 0.960 225 T HN 0.658 nan 8.240 nan 0.000 0.441 226 M N 3.049 122.732 119.600 0.138 0.000 2.238 226 M HA 0.472 4.955 4.480 0.004 0.000 0.347 226 M C -0.085 176.179 176.300 -0.059 0.000 1.173 226 M CA 0.577 55.877 55.300 -0.002 0.000 1.147 226 M CB 0.443 33.054 32.600 0.019 0.000 1.547 226 M HN 0.896 nan 8.290 nan 0.000 0.455 227 S N 4.733 120.364 115.700 -0.116 0.000 2.543 227 S HA 0.644 5.116 4.470 0.004 0.000 0.274 227 S C -2.910 171.655 174.600 -0.059 0.000 1.149 227 S CA -1.142 57.024 58.200 -0.055 0.000 0.866 227 S CB 1.511 64.704 63.200 -0.011 0.000 1.111 227 S HN 0.514 nan 8.310 nan 0.000 0.457 228 P HA 0.210 nan 4.420 nan 0.000 0.271 228 P C 0.896 178.213 177.300 0.029 0.000 1.218 228 P CA -0.563 62.534 63.100 -0.006 0.000 0.780 228 P CB 0.441 32.145 31.700 0.005 0.000 0.901 229 L N 3.160 124.415 121.223 0.053 0.000 2.043 229 L HA -0.233 4.110 4.340 0.004 0.000 0.212 229 L C 1.599 178.529 176.870 0.100 0.000 1.075 229 L CA 2.355 57.259 54.840 0.106 0.000 0.752 229 L CB -1.376 40.768 42.059 0.142 0.000 0.891 229 L HN 0.428 nan 8.230 nan 0.000 0.432 230 D N -1.146 119.302 120.400 0.080 0.000 2.123 230 D HA -0.255 4.388 4.640 0.004 0.000 0.196 230 D C 1.771 178.118 176.300 0.079 0.000 0.992 230 D CA 1.792 55.840 54.000 0.080 0.000 0.833 230 D CB -0.687 40.152 40.800 0.064 0.000 0.954 230 D HN 0.575 nan 8.370 nan 0.000 0.455 231 E N 0.164 120.401 120.200 0.062 0.000 2.085 231 E HA -0.112 4.240 4.350 0.004 0.000 0.194 231 E C 2.454 179.098 176.600 0.073 0.000 0.994 231 E CA 0.923 57.357 56.400 0.056 0.000 0.801 231 E CB -0.130 29.592 29.700 0.036 0.000 0.743 231 E HN 0.426 nan 8.360 nan 0.000 0.453 232 I N 0.979 121.601 120.570 0.086 0.000 2.163 232 I HA -0.271 3.902 4.170 0.004 0.000 0.240 232 I C 2.440 178.664 176.117 0.178 0.000 1.081 232 I CA 1.033 62.403 61.300 0.116 0.000 1.353 232 I CB -0.308 37.763 38.000 0.118 0.000 1.054 232 I HN 0.109 nan 8.210 nan 0.000 0.407 233 L N 0.476 121.803 121.223 0.174 0.000 2.141 233 L HA -0.177 4.166 4.340 0.004 0.000 0.209 233 L C 2.718 179.726 176.870 0.231 0.000 1.094 233 L CA 1.038 56.005 54.840 0.211 0.000 0.763 233 L CB -0.715 41.433 42.059 0.148 0.000 0.908 233 L HN 0.375 nan 8.230 nan 0.000 0.437 234 E N 1.384 121.681 120.200 0.162 0.000 2.085 234 E HA -0.261 4.092 4.350 0.004 0.000 0.194 234 E C 1.919 178.603 176.600 0.140 0.000 0.994 234 E CA 1.406 57.890 56.400 0.140 0.000 0.801 234 E CB 0.040 29.797 29.700 0.095 0.000 0.743 234 E HN 0.439 nan 8.360 nan 0.000 0.453 235 K N -0.522 119.935 120.400 0.096 0.000 2.074 235 K HA -0.174 4.149 4.320 0.004 0.000 0.209 235 K C 2.127 178.746 176.600 0.033 0.000 1.048 235 K CA 1.695 57.984 56.287 0.003 0.000 0.926 235 K CB -0.352 32.072 32.500 -0.128 0.000 0.713 235 K HN 0.188 nan 8.250 nan 0.000 0.444 236 F N 0.188 120.263 119.950 0.209 0.000 2.615 236 F HA 0.039 4.568 4.527 0.004 0.000 0.297 236 F C 2.027 178.043 175.800 0.360 0.000 1.124 236 F CA 0.451 58.607 58.000 0.260 0.000 1.451 236 F CB -0.036 38.961 39.000 -0.005 0.000 1.103 236 F HN -0.038 nan 8.300 nan 0.000 0.569 237 A N -0.848 122.225 122.820 0.422 0.000 2.278 237 A HA 0.109 4.432 4.320 0.004 0.000 0.212 237 A C 1.182 178.896 177.584 0.217 0.000 1.213 237 A CA -0.042 52.176 52.037 0.302 0.000 0.840 237 A CB -0.342 18.796 19.000 0.230 0.000 0.866 237 A HN 0.101 nan 8.150 nan 0.000 0.489 238 Q N 0.000 119.955 119.800 0.259 0.000 2.315 238 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 238 Q CA 0.000 55.912 55.803 0.181 0.000 1.022 238 Q CB 0.000 28.828 28.738 0.149 0.000 1.108 238 Q HN 0.000 nan 8.270 nan 0.000 0.481