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 3kro_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQPYWAAIEA DIERYLKKSI TIRPPETVFG PMHHLTFAAP ATAASTLCLA DATA SEQUENCE ACELVGGDRS QAMAAAAAIH LVHAAAYVHE HLPLTDGSRP VSKPAIQHKY DATA SEQUENCE GPNVELLTGD GIVPFGFELL AGSVDPARTD DPDRILRVII EISRAGGPEG DATA SEQUENCE MISGLHREEE IVDGNTSLDF IEYVCKKKYG EMHACGAACG AILGGAAEEE DATA SEQUENCE IQKLRNFGLY QGTLRGMMEM KNSHQLIDEN IIGKLKELAL EELGGFHGKN DATA SEQUENCE AELMSSLVA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.114 0.000 1.140 1 M CA 0.000 55.342 55.300 0.069 0.000 0.988 1 M CB 0.000 32.639 32.600 0.064 0.000 1.302 2 Q N 5.071 124.984 119.800 0.188 0.000 2.361 2 Q HA 0.159 4.447 4.340 -0.087 0.000 0.276 2 Q C -1.636 174.494 176.000 0.216 0.000 1.022 2 Q CA -1.152 54.796 55.803 0.242 0.000 0.898 2 Q CB 0.522 29.512 28.738 0.420 0.000 1.246 2 Q HN 0.408 nan 8.270 nan 0.000 0.410 3 P HA -0.263 nan 4.420 nan 0.000 0.215 3 P C 0.893 178.231 177.300 0.063 0.000 1.153 3 P CA 1.576 64.728 63.100 0.087 0.000 0.853 3 P CB -0.010 31.731 31.700 0.069 0.000 0.788 4 Y N -0.026 120.226 120.300 -0.080 0.000 2.114 4 Y HA -0.171 4.328 4.550 -0.086 0.000 0.284 4 Y C 2.460 178.185 175.900 -0.290 0.000 1.143 4 Y CA 1.480 59.429 58.100 -0.252 0.000 1.135 4 Y CB -1.345 36.857 38.460 -0.431 0.000 0.980 4 Y HN -0.169 nan 8.280 nan 0.000 0.499 5 W N 0.192 121.433 121.300 -0.099 0.000 2.355 5 W HA -0.146 4.448 4.660 -0.109 0.000 0.309 5 W C 2.774 179.194 176.519 -0.165 0.000 1.206 5 W CA 1.759 58.991 57.345 -0.189 0.000 1.284 5 W CB -0.921 28.525 29.460 -0.022 0.000 1.145 5 W HN 0.154 nan 8.180 nan 0.000 0.502 6 A N 0.560 123.450 122.820 0.117 0.000 1.940 6 A HA -0.105 4.163 4.320 -0.087 0.000 0.219 6 A C 2.064 179.630 177.584 -0.029 0.000 1.176 6 A CA 2.381 54.446 52.037 0.045 0.000 0.631 6 A CB -1.202 17.828 19.000 0.049 0.000 0.814 6 A HN 0.228 nan 8.150 nan 0.000 0.446 7 A N 0.053 122.821 122.820 -0.087 0.000 1.897 7 A HA -0.001 4.267 4.320 -0.087 0.000 0.215 7 A C 2.091 179.582 177.584 -0.154 0.000 1.181 7 A CA 1.332 53.303 52.037 -0.110 0.000 0.620 7 A CB -0.542 18.390 19.000 -0.115 0.000 0.821 7 A HN 0.505 nan 8.150 nan 0.000 0.443 8 I N -0.413 119.994 120.570 -0.272 0.000 2.179 8 I HA -0.263 3.855 4.170 -0.087 0.000 0.242 8 I C 2.559 178.605 176.117 -0.119 0.000 1.088 8 I CA 1.875 63.017 61.300 -0.264 0.000 1.357 8 I CB -0.656 37.112 38.000 -0.387 0.000 1.051 8 I HN 0.560 nan 8.210 nan 0.000 0.409 9 E N 1.789 121.951 120.200 -0.065 0.000 2.085 9 E HA -0.266 4.031 4.350 -0.087 0.000 0.194 9 E C 2.278 178.858 176.600 -0.033 0.000 0.994 9 E CA 1.584 57.967 56.400 -0.029 0.000 0.801 9 E CB -0.047 29.653 29.700 -0.001 0.000 0.743 9 E HN 0.472 nan 8.360 nan 0.000 0.453 10 A N 1.320 124.118 122.820 -0.036 0.000 1.940 10 A HA -0.229 4.039 4.320 -0.087 0.000 0.219 10 A C 1.852 179.427 177.584 -0.016 0.000 1.176 10 A CA 1.882 53.902 52.037 -0.028 0.000 0.631 10 A CB -0.513 18.468 19.000 -0.031 0.000 0.814 10 A HN 0.343 nan 8.150 nan 0.000 0.446 11 D N -0.155 120.228 120.400 -0.028 0.000 2.117 11 D HA -0.105 4.482 4.640 -0.087 0.000 0.197 11 D C 1.839 178.157 176.300 0.031 0.000 0.987 11 D CA 1.248 55.243 54.000 -0.008 0.000 0.829 11 D CB -0.261 40.512 40.800 -0.045 0.000 0.961 11 D HN 0.520 nan 8.370 nan 0.000 0.460 12 I N 1.125 121.700 120.570 0.007 0.000 2.252 12 I HA -0.204 3.913 4.170 -0.087 0.000 0.245 12 I C 2.490 178.673 176.117 0.111 0.000 1.102 12 I CA 0.919 62.246 61.300 0.045 0.000 1.385 12 I CB -0.108 37.885 38.000 -0.012 0.000 1.064 12 I HN -0.042 nan 8.210 nan 0.000 0.414 13 E N 1.002 121.242 120.200 0.066 0.000 2.085 13 E HA -0.260 4.038 4.350 -0.087 0.000 0.194 13 E C 2.403 179.069 176.600 0.111 0.000 0.994 13 E CA 1.259 57.726 56.400 0.111 0.000 0.801 13 E CB 0.059 29.766 29.700 0.013 0.000 0.743 13 E HN 0.346 nan 8.360 nan 0.000 0.453 14 R N -0.705 119.839 120.500 0.072 0.000 2.073 14 R HA -0.179 4.109 4.340 -0.087 0.000 0.234 14 R C 2.417 178.797 176.300 0.133 0.000 1.134 14 R CA 1.660 57.800 56.100 0.067 0.000 0.952 14 R CB -0.538 29.793 30.300 0.052 0.000 0.850 14 R HN 0.340 nan 8.270 nan 0.000 0.433 15 Y N 1.383 121.711 120.300 0.047 0.000 2.165 15 Y HA -0.247 4.304 4.550 0.001 0.000 0.286 15 Y C 1.947 177.915 175.900 0.114 0.000 1.155 15 Y CA 1.569 59.706 58.100 0.060 0.000 1.164 15 Y CB -0.157 38.324 38.460 0.035 0.000 0.978 15 Y HN 0.007 nan 8.280 nan 0.000 0.513 16 L N 0.029 121.402 121.223 0.250 0.000 2.056 16 L HA -0.217 4.071 4.340 -0.087 0.000 0.207 16 L C 2.443 179.495 176.870 0.302 0.000 1.078 16 L CA 1.576 56.565 54.840 0.248 0.000 0.749 16 L CB -0.450 41.794 42.059 0.308 0.000 0.901 16 L HN 0.128 nan 8.230 nan 0.000 0.433 17 K N -0.016 120.561 120.400 0.295 0.000 2.097 17 K HA -0.225 4.043 4.320 -0.087 0.000 0.206 17 K C 2.148 178.829 176.600 0.135 0.000 1.049 17 K CA 1.203 57.615 56.287 0.209 0.000 0.933 17 K CB -0.097 32.408 32.500 0.009 0.000 0.717 17 K HN 0.172 nan 8.250 nan 0.000 0.442 18 K N 0.700 121.128 120.400 0.048 0.000 2.148 18 K HA -0.056 4.212 4.320 -0.087 0.000 0.204 18 K C 1.823 178.409 176.600 -0.024 0.000 1.050 18 K CA 1.215 57.499 56.287 -0.005 0.000 0.942 18 K CB 0.155 32.628 32.500 -0.045 0.000 0.724 18 K HN -0.050 nan 8.250 nan 0.000 0.446 19 S N 0.442 116.109 115.700 -0.055 0.000 2.436 19 S HA 0.077 4.495 4.470 -0.087 0.000 0.228 19 S C 0.691 175.418 174.600 0.212 0.000 1.014 19 S CA 0.458 58.680 58.200 0.037 0.000 0.950 19 S CB 0.135 63.319 63.200 -0.027 0.000 0.784 19 S HN 0.210 nan 8.310 nan 0.000 0.504 20 I N 2.762 123.432 120.570 0.166 0.000 2.428 20 I HA 0.206 4.324 4.170 -0.087 0.000 0.279 20 I C -0.367 175.867 176.117 0.194 0.000 1.040 20 I CA -0.319 61.051 61.300 0.118 0.000 1.171 20 I CB 1.317 39.376 38.000 0.099 0.000 1.312 20 I HN -0.013 nan 8.210 nan 0.000 0.470 21 T N 3.930 118.513 114.554 0.049 0.000 2.758 21 T HA 0.582 4.880 4.350 -0.087 0.000 0.285 21 T C 0.075 174.718 174.700 -0.094 0.000 0.981 21 T CA -0.664 61.437 62.100 0.001 0.000 0.965 21 T CB 1.011 69.848 68.868 -0.052 0.000 0.927 21 T HN 0.237 nan 8.240 nan 0.000 0.448 22 I N 4.730 125.273 120.570 -0.044 0.000 2.821 22 I HA 0.146 4.264 4.170 -0.087 0.000 0.294 22 I C 1.104 177.149 176.117 -0.119 0.000 1.210 22 I CA 0.313 61.592 61.300 -0.036 0.000 1.430 22 I CB -0.066 37.900 38.000 -0.058 0.000 1.356 22 I HN 0.772 nan 8.210 nan 0.000 0.563 23 R N 5.635 126.040 120.500 -0.159 0.000 2.762 23 R HA 0.630 4.918 4.340 -0.087 0.000 0.271 23 R C -3.218 173.048 176.300 -0.058 0.000 1.038 23 R CA -1.859 54.134 56.100 -0.179 0.000 0.906 23 R CB 0.645 30.745 30.300 -0.334 0.000 1.259 23 R HN 0.078 nan 8.270 nan 0.000 0.457 24 P HA 0.239 nan 4.420 nan 0.000 0.278 24 P C -2.401 174.983 177.300 0.140 0.000 1.238 24 P CA -1.243 61.892 63.100 0.058 0.000 0.794 24 P CB 0.386 32.103 31.700 0.027 0.000 0.955 25 P HA 0.137 nan 4.420 nan 0.000 0.282 25 P C 0.478 177.897 177.300 0.199 0.000 1.274 25 P CA 0.057 63.249 63.100 0.155 0.000 0.770 25 P CB 1.115 32.877 31.700 0.103 0.000 0.867 26 E N 1.854 122.133 120.200 0.132 0.000 2.153 26 E HA -0.173 4.125 4.350 -0.087 0.000 0.194 26 E C 1.565 178.224 176.600 0.097 0.000 0.988 26 E CA 1.274 57.751 56.400 0.128 0.000 0.811 26 E CB 0.039 29.788 29.700 0.082 0.000 0.746 26 E HN 0.435 nan 8.360 nan 0.000 0.466 27 T N -0.925 113.666 114.554 0.063 0.000 2.897 27 T HA -0.092 4.206 4.350 -0.087 0.000 0.271 27 T C 1.512 176.184 174.700 -0.048 0.000 1.084 27 T CA 1.165 63.278 62.100 0.022 0.000 1.123 27 T CB 0.101 68.979 68.868 0.015 0.000 0.865 27 T HN 0.002 nan 8.240 nan 0.000 0.496 28 V N -0.539 119.345 119.914 -0.050 0.000 2.490 28 V HA 0.207 4.275 4.120 -0.087 0.000 0.238 28 V C 1.909 177.834 176.094 -0.281 0.000 1.056 28 V CA 0.896 63.066 62.300 -0.217 0.000 1.075 28 V CB -0.580 31.041 31.823 -0.337 0.000 0.746 28 V HN 0.409 nan 8.190 nan 0.000 0.479 29 F N 1.650 121.570 119.950 -0.049 0.000 2.502 29 F HA 0.104 4.577 4.527 -0.090 0.000 0.298 29 F C 2.239 178.050 175.800 0.018 0.000 1.111 29 F CA 1.121 59.099 58.000 -0.036 0.000 1.445 29 F CB -0.780 38.200 39.000 -0.033 0.000 1.081 29 F HN 0.203 nan 8.300 nan 0.000 0.558 30 G N 0.996 109.887 108.800 0.152 0.000 2.434 30 G HA2 -0.167 3.741 3.960 -0.087 0.000 0.214 30 G HA3 -0.167 3.741 3.960 -0.087 0.000 0.214 30 G C -0.706 174.300 174.900 0.177 0.000 1.202 30 G CA 0.617 45.825 45.100 0.180 0.000 0.788 30 G HN 0.197 nan 8.290 nan 0.000 0.539 31 P HA -0.054 nan 4.420 nan 0.000 0.217 31 P C 2.036 179.285 177.300 -0.086 0.000 1.150 31 P CA 0.863 63.711 63.100 -0.422 0.000 0.832 31 P CB -0.110 31.011 31.700 -0.966 0.000 0.787 32 M N -1.333 118.208 119.600 -0.098 0.000 2.080 32 M HA -0.256 4.171 4.480 -0.087 0.000 0.260 32 M C 2.317 178.616 176.300 -0.002 0.000 1.068 32 M CA 1.883 57.123 55.300 -0.099 0.000 1.109 32 M CB -0.685 31.799 32.600 -0.194 0.000 1.342 32 M HN 0.015 nan 8.290 nan 0.000 0.405 33 H N -1.058 118.052 119.070 0.066 0.000 2.299 33 H HA -0.219 4.287 4.556 -0.084 0.000 0.302 33 H C 2.140 177.623 175.328 0.260 0.000 1.078 33 H CA 2.194 58.352 56.048 0.184 0.000 1.323 33 H CB -0.511 29.404 29.762 0.255 0.000 1.381 33 H HN 0.566 nan 8.280 nan 0.000 0.498 34 H N 0.940 120.245 119.070 0.393 0.000 2.293 34 H HA -0.084 4.421 4.556 -0.085 0.000 0.300 34 H C 2.557 178.019 175.328 0.223 0.000 1.082 34 H CA 1.542 57.817 56.048 0.378 0.000 1.308 34 H CB -0.118 29.915 29.762 0.452 0.000 1.375 34 H HN 0.316 nan 8.280 nan 0.000 0.495 35 L N 0.166 121.487 121.223 0.164 0.000 2.201 35 L HA -0.123 4.165 4.340 -0.087 0.000 0.212 35 L C 2.683 179.493 176.870 -0.100 0.000 1.105 35 L CA 1.159 56.035 54.840 0.061 0.000 0.775 35 L CB -0.446 41.678 42.059 0.108 0.000 0.913 35 L HN 0.250 nan 8.230 nan 0.000 0.440 36 T N -0.176 114.241 114.554 -0.228 0.000 2.746 36 T HA -0.151 4.147 4.350 -0.087 0.000 0.267 36 T C 1.407 175.842 174.700 -0.442 0.000 1.039 36 T CA 1.585 63.434 62.100 -0.419 0.000 1.142 36 T CB -0.260 68.159 68.868 -0.749 0.000 0.866 36 T HN 0.214 nan 8.240 nan 0.000 0.444 37 F N 0.627 120.525 119.950 -0.087 0.000 2.789 37 F HA 0.386 4.856 4.527 -0.094 0.000 0.300 37 F C 2.288 178.014 175.800 -0.122 0.000 1.132 37 F CA -0.078 57.859 58.000 -0.105 0.000 1.404 37 F CB -0.152 38.751 39.000 -0.162 0.000 1.114 37 F HN 0.098 nan 8.300 nan 0.000 0.584 38 A N 0.452 123.224 122.820 -0.080 0.000 2.067 38 A HA 0.392 4.660 4.320 -0.087 0.000 0.217 38 A C 1.533 179.082 177.584 -0.059 0.000 1.156 38 A CA 0.600 52.582 52.037 -0.092 0.000 0.683 38 A CB -0.704 18.233 19.000 -0.106 0.000 0.808 38 A HN 0.158 nan 8.150 nan 0.000 0.455 39 A N 0.495 123.261 122.820 -0.090 0.000 2.351 39 A HA 0.565 4.833 4.320 -0.087 0.000 0.257 39 A C -2.367 175.088 177.584 -0.215 0.000 1.087 39 A CA -1.343 50.493 52.037 -0.335 0.000 0.798 39 A CB -0.331 18.454 19.000 -0.358 0.000 1.033 39 A HN 0.218 nan 8.150 nan 0.000 0.488 40 P HA 0.275 nan 4.420 nan 0.000 0.269 40 P C -0.285 177.118 177.300 0.171 0.000 1.217 40 P CA 0.233 63.281 63.100 -0.087 0.000 0.783 40 P CB 0.474 32.109 31.700 -0.108 0.000 0.898 41 A N 1.363 124.228 122.820 0.075 0.000 2.371 41 A HA 0.488 4.756 4.320 -0.087 0.000 0.257 41 A C 0.249 177.815 177.584 -0.031 0.000 1.089 41 A CA 0.217 52.292 52.037 0.065 0.000 0.794 41 A CB -0.133 18.865 19.000 -0.003 0.000 1.029 41 A HN 0.489 nan 8.150 nan 0.000 0.488 42 T N 0.435 114.928 114.554 -0.102 0.000 2.841 42 T HA 0.510 4.808 4.350 -0.087 0.000 0.283 42 T C 0.918 175.479 174.700 -0.232 0.000 1.000 42 T CA 0.136 62.061 62.100 -0.291 0.000 0.977 42 T CB 1.230 69.685 68.868 -0.688 0.000 0.979 42 T HN 1.157 nan 8.240 nan 0.000 0.446 43 A N 3.624 126.305 122.820 -0.232 0.000 2.121 43 A HA 0.292 4.559 4.320 -0.087 0.000 0.218 43 A C 2.460 179.818 177.584 -0.377 0.000 1.154 43 A CA 1.589 53.507 52.037 -0.200 0.000 0.679 43 A CB -0.906 18.059 19.000 -0.057 0.000 0.795 43 A HN 1.141 nan 8.150 nan 0.000 0.458 44 A N -0.561 121.748 122.820 -0.852 0.000 2.024 44 A HA -0.120 4.148 4.320 -0.087 0.000 0.220 44 A C 2.403 179.843 177.584 -0.240 0.000 1.164 44 A CA 2.126 53.775 52.037 -0.647 0.000 0.643 44 A CB -0.648 17.975 19.000 -0.629 0.000 0.806 44 A HN 0.554 nan 8.150 nan 0.000 0.451 45 S N -0.726 114.864 115.700 -0.184 0.000 2.356 45 S HA -0.121 4.297 4.470 -0.087 0.000 0.219 45 S C 2.251 176.839 174.600 -0.019 0.000 1.036 45 S CA 2.012 60.170 58.200 -0.071 0.000 0.965 45 S CB -0.688 62.496 63.200 -0.028 0.000 0.864 45 S HN 0.796 nan 8.310 nan 0.000 0.471 46 T N 0.520 115.085 114.554 0.017 0.000 2.915 46 T HA -0.002 4.296 4.350 -0.087 0.000 0.269 46 T C 1.731 176.561 174.700 0.215 0.000 1.071 46 T CA 0.992 63.160 62.100 0.113 0.000 1.132 46 T CB -0.582 68.429 68.868 0.239 0.000 0.878 46 T HN 0.244 nan 8.240 nan 0.000 0.479 47 L N 0.881 122.221 121.223 0.195 0.000 2.191 47 L HA 0.098 4.386 4.340 -0.087 0.000 0.212 47 L C 2.724 179.680 176.870 0.143 0.000 1.103 47 L CA 0.634 55.617 54.840 0.239 0.000 0.769 47 L CB -1.214 40.927 42.059 0.136 0.000 0.908 47 L HN 0.594 nan 8.230 nan 0.000 0.438 48 C N -1.225 118.113 119.300 0.063 0.000 2.476 48 C HA -0.101 4.307 4.460 -0.087 0.000 0.278 48 C C 2.717 177.717 174.990 0.017 0.000 1.274 48 C CA 0.525 59.558 59.018 0.026 0.000 1.713 48 C CB -0.884 26.851 27.740 -0.009 0.000 2.039 48 C HN 0.547 nan 8.230 nan 0.000 0.484 49 L N 1.302 122.528 121.223 0.005 0.000 2.017 49 L HA -0.063 4.225 4.340 -0.087 0.000 0.208 49 L C 3.067 179.939 176.870 0.004 0.000 1.073 49 L CA 1.746 56.572 54.840 -0.023 0.000 0.745 49 L CB -1.004 41.017 42.059 -0.063 0.000 0.894 49 L HN 0.429 nan 8.230 nan 0.000 0.432 50 A N 0.273 123.123 122.820 0.050 0.000 1.883 50 A HA -0.198 4.070 4.320 -0.087 0.000 0.217 50 A C 2.559 180.171 177.584 0.047 0.000 1.186 50 A CA 1.879 53.967 52.037 0.085 0.000 0.624 50 A CB -0.823 18.297 19.000 0.200 0.000 0.822 50 A HN 0.404 nan 8.150 nan 0.000 0.444 51 A N -1.220 121.632 122.820 0.053 0.000 1.940 51 A HA -0.242 4.026 4.320 -0.087 0.000 0.219 51 A C 2.397 179.964 177.584 -0.029 0.000 1.176 51 A CA 1.811 53.842 52.037 -0.011 0.000 0.631 51 A CB -1.430 17.579 19.000 0.015 0.000 0.814 51 A HN 0.754 nan 8.150 nan 0.000 0.446 52 C N -0.479 118.816 119.300 -0.008 0.000 2.432 52 C HA -0.102 4.306 4.460 -0.087 0.000 0.277 52 C C 2.604 177.586 174.990 -0.013 0.000 1.249 52 C CA 1.491 60.503 59.018 -0.010 0.000 1.725 52 C CB -1.310 26.422 27.740 -0.014 0.000 2.028 52 C HN 0.713 nan 8.230 nan 0.000 0.477 53 E N -0.040 120.152 120.200 -0.014 0.000 2.038 53 E HA -0.252 4.046 4.350 -0.087 0.000 0.195 53 E C 1.968 178.551 176.600 -0.029 0.000 1.000 53 E CA 1.493 57.883 56.400 -0.017 0.000 0.803 53 E CB -0.422 29.273 29.700 -0.008 0.000 0.750 53 E HN 0.589 nan 8.360 nan 0.000 0.448 54 L N 1.046 122.236 121.223 -0.057 0.000 2.089 54 L HA -0.182 4.106 4.340 -0.087 0.000 0.213 54 L C 2.276 179.136 176.870 -0.017 0.000 1.079 54 L CA 1.680 56.470 54.840 -0.085 0.000 0.758 54 L CB -0.344 41.588 42.059 -0.210 0.000 0.891 54 L HN 0.157 nan 8.230 nan 0.000 0.433 55 V N -3.603 116.309 119.914 -0.004 0.000 3.623 55 V HA 0.530 4.598 4.120 -0.087 0.000 0.271 55 V C 1.499 177.621 176.094 0.047 0.000 1.248 55 V CA 0.702 63.038 62.300 0.061 0.000 1.156 55 V CB -0.254 31.609 31.823 0.068 0.000 0.870 55 V HN 0.629 nan 8.190 nan 0.000 0.453 56 G N -0.358 108.455 108.800 0.023 0.000 2.909 56 G HA2 -0.083 3.825 3.960 -0.087 0.000 0.198 56 G HA3 -0.083 3.825 3.960 -0.087 0.000 0.198 56 G C 0.812 175.716 174.900 0.007 0.000 1.124 56 G CA 0.010 45.120 45.100 0.017 0.000 0.796 56 G HN 1.276 nan 8.290 nan 0.000 0.489 57 G N 0.836 109.640 108.800 0.006 0.000 2.744 57 G HA2 0.440 4.347 3.960 -0.087 0.000 0.257 57 G HA3 0.440 4.347 3.960 -0.087 0.000 0.257 57 G C -0.017 174.879 174.900 -0.007 0.000 1.244 57 G CA 0.781 45.881 45.100 -0.000 0.000 0.916 57 G HN 1.136 nan 8.290 nan 0.000 0.564 58 D N -2.857 117.536 120.400 -0.011 0.000 2.163 58 D HA 0.275 4.863 4.640 -0.087 0.000 0.248 58 D C 1.484 177.768 176.300 -0.027 0.000 1.035 58 D CA -0.834 53.156 54.000 -0.016 0.000 0.872 58 D CB 1.323 42.114 40.800 -0.014 0.000 1.183 58 D HN 0.526 nan 8.370 nan 0.000 0.445 59 R N 1.598 122.079 120.500 -0.033 0.000 2.117 59 R HA -0.246 4.042 4.340 -0.087 0.000 0.243 59 R C 1.603 177.858 176.300 -0.074 0.000 1.143 59 R CA 1.980 58.049 56.100 -0.051 0.000 0.968 59 R CB -0.874 29.392 30.300 -0.058 0.000 0.863 59 R HN 0.513 nan 8.270 nan 0.000 0.444 60 S N 0.200 115.860 115.700 -0.066 0.000 2.440 60 S HA -0.203 4.214 4.470 -0.087 0.000 0.238 60 S C 1.816 176.368 174.600 -0.080 0.000 1.010 60 S CA 1.379 59.530 58.200 -0.082 0.000 0.972 60 S CB -0.179 62.994 63.200 -0.045 0.000 0.774 60 S HN 0.622 nan 8.310 nan 0.000 0.501 61 Q N 0.124 119.890 119.800 -0.056 0.000 2.369 61 Q HA 0.267 4.554 4.340 -0.087 0.000 0.206 61 Q C 1.823 177.789 176.000 -0.057 0.000 0.963 61 Q CA 1.035 56.812 55.803 -0.043 0.000 0.894 61 Q CB -0.126 28.596 28.738 -0.025 0.000 0.965 61 Q HN 0.804 nan 8.270 nan 0.000 0.475 62 A N -0.698 122.075 122.820 -0.078 0.000 2.508 62 A HA 0.126 4.393 4.320 -0.087 0.000 0.257 62 A C 1.408 178.907 177.584 -0.142 0.000 1.226 62 A CA -0.206 51.781 52.037 -0.083 0.000 0.947 62 A CB 0.088 19.055 19.000 -0.055 0.000 1.079 62 A HN 0.235 nan 8.150 nan 0.000 0.531 63 M N 0.628 120.094 119.600 -0.225 0.000 2.099 63 M HA 0.013 4.441 4.480 -0.087 0.000 0.262 63 M C 2.074 178.095 176.300 -0.466 0.000 1.067 63 M CA 2.092 57.145 55.300 -0.412 0.000 1.124 63 M CB -0.624 31.600 32.600 -0.627 0.000 1.353 63 M HN 0.387 nan 8.290 nan 0.000 0.410 64 A N -0.240 122.382 122.820 -0.331 0.000 1.940 64 A HA 0.012 4.279 4.320 -0.087 0.000 0.219 64 A C 2.367 179.909 177.584 -0.070 0.000 1.176 64 A CA 2.157 54.123 52.037 -0.119 0.000 0.631 64 A CB -1.440 17.557 19.000 -0.005 0.000 0.814 64 A HN 0.660 nan 8.150 nan 0.000 0.446 65 A N -0.220 122.554 122.820 -0.077 0.000 1.898 65 A HA 0.196 4.464 4.320 -0.087 0.000 0.216 65 A C 2.503 180.055 177.584 -0.053 0.000 1.181 65 A CA 1.969 53.977 52.037 -0.048 0.000 0.620 65 A CB -0.989 17.991 19.000 -0.033 0.000 0.819 65 A HN 1.054 nan 8.150 nan 0.000 0.442 66 A N -0.141 122.633 122.820 -0.076 0.000 1.933 66 A HA 0.167 4.434 4.320 -0.087 0.000 0.218 66 A C 2.480 180.061 177.584 -0.005 0.000 1.175 66 A CA 2.059 54.064 52.037 -0.053 0.000 0.628 66 A CB -0.931 18.022 19.000 -0.079 0.000 0.814 66 A HN 0.999 nan 8.150 nan 0.000 0.444 67 A N -0.118 122.707 122.820 0.009 0.000 1.873 67 A HA 0.199 4.466 4.320 -0.087 0.000 0.215 67 A C 2.523 180.146 177.584 0.065 0.000 1.186 67 A CA 1.995 54.103 52.037 0.118 0.000 0.616 67 A CB -1.074 18.106 19.000 0.300 0.000 0.823 67 A HN 1.055 nan 8.150 nan 0.000 0.442 68 A N 0.083 122.892 122.820 -0.019 0.000 1.908 68 A HA -0.125 4.143 4.320 -0.087 0.000 0.218 68 A C 2.116 179.631 177.584 -0.115 0.000 1.181 68 A CA 1.594 53.559 52.037 -0.120 0.000 0.627 68 A CB -0.668 18.231 19.000 -0.170 0.000 0.818 68 A HN 0.514 nan 8.150 nan 0.000 0.445 69 I N -1.329 119.206 120.570 -0.059 0.000 2.208 69 I HA -0.294 3.824 4.170 -0.087 0.000 0.245 69 I C 2.536 178.642 176.117 -0.019 0.000 1.097 69 I CA 1.973 63.244 61.300 -0.050 0.000 1.363 69 I CB -0.536 37.437 38.000 -0.045 0.000 1.051 69 I HN 0.601 nan 8.210 nan 0.000 0.413 70 H N 1.329 120.379 119.070 -0.034 0.000 2.353 70 H HA -0.116 4.384 4.556 -0.093 0.000 0.300 70 H C 2.143 177.488 175.328 0.028 0.000 1.090 70 H CA 1.685 57.745 56.048 0.021 0.000 1.327 70 H CB -0.144 29.618 29.762 0.001 0.000 1.383 70 H HN 0.170 nan 8.280 nan 0.000 0.508 71 L N -0.566 120.584 121.223 -0.123 0.000 2.012 71 L HA -0.176 4.112 4.340 -0.087 0.000 0.210 71 L C 2.569 179.307 176.870 -0.219 0.000 1.073 71 L CA 1.213 55.951 54.840 -0.170 0.000 0.748 71 L CB -0.510 41.519 42.059 -0.049 0.000 0.891 71 L HN 0.211 nan 8.230 nan 0.000 0.431 72 V N -0.335 119.467 119.914 -0.187 0.000 2.332 72 V HA -0.338 3.730 4.120 -0.087 0.000 0.248 72 V C 2.503 178.521 176.094 -0.127 0.000 1.055 72 V CA 2.289 64.491 62.300 -0.164 0.000 1.038 72 V CB -0.836 30.901 31.823 -0.143 0.000 0.651 72 V HN 0.598 nan 8.190 nan 0.000 0.450 73 H N 0.839 119.784 119.070 -0.207 0.000 2.357 73 H HA -0.060 4.444 4.556 -0.085 0.000 0.301 73 H C 2.064 177.283 175.328 -0.183 0.000 1.082 73 H CA 1.984 57.929 56.048 -0.172 0.000 1.342 73 H CB -0.276 29.377 29.762 -0.181 0.000 1.389 73 H HN 0.320 nan 8.280 nan 0.000 0.511 74 A N 1.220 123.677 122.820 -0.605 0.000 1.902 74 A HA -0.017 4.250 4.320 -0.087 0.000 0.217 74 A C 2.672 180.080 177.584 -0.292 0.000 1.181 74 A CA 1.696 53.400 52.037 -0.556 0.000 0.623 74 A CB -1.425 17.269 19.000 -0.510 0.000 0.818 74 A HN 0.669 nan 8.150 nan 0.000 0.443 75 A N -0.089 122.566 122.820 -0.276 0.000 1.902 75 A HA 0.132 4.399 4.320 -0.087 0.000 0.217 75 A C 2.495 179.876 177.584 -0.339 0.000 1.181 75 A CA 2.151 53.997 52.037 -0.319 0.000 0.623 75 A CB -1.003 17.791 19.000 -0.343 0.000 0.818 75 A HN 1.071 nan 8.150 nan 0.000 0.443 76 A N -1.606 121.081 122.820 -0.221 0.000 1.933 76 A HA -0.112 4.156 4.320 -0.087 0.000 0.218 76 A C 2.145 179.711 177.584 -0.029 0.000 1.175 76 A CA 1.686 53.656 52.037 -0.111 0.000 0.628 76 A CB -0.776 18.187 19.000 -0.062 0.000 0.814 76 A HN 0.726 nan 8.150 nan 0.000 0.444 77 Y N 0.463 120.661 120.300 -0.170 0.000 2.163 77 Y HA -0.153 4.347 4.550 -0.084 0.000 0.288 77 Y C 2.372 178.337 175.900 0.109 0.000 1.136 77 Y CA 1.810 59.886 58.100 -0.041 0.000 1.147 77 Y CB -0.372 37.977 38.460 -0.184 0.000 0.987 77 Y HN 0.061 nan 8.280 nan 0.000 0.509 78 V N 0.277 120.232 119.914 0.069 0.000 2.295 78 V HA -0.368 3.700 4.120 -0.087 0.000 0.246 78 V C 2.217 178.409 176.094 0.163 0.000 1.049 78 V CA 2.553 64.916 62.300 0.105 0.000 1.024 78 V CB -0.818 31.069 31.823 0.106 0.000 0.648 78 V HN 0.551 nan 8.190 nan 0.000 0.447 79 H N 0.026 119.081 119.070 -0.026 0.000 2.389 79 H HA -0.145 4.361 4.556 -0.084 0.000 0.299 79 H C 2.365 177.642 175.328 -0.085 0.000 1.081 79 H CA 1.307 57.332 56.048 -0.038 0.000 1.345 79 H CB 0.179 29.919 29.762 -0.036 0.000 1.393 79 H HN 0.673 nan 8.280 nan 0.000 0.520 80 E N 0.748 120.927 120.200 -0.035 0.000 2.338 80 E HA -0.156 4.142 4.350 -0.087 0.000 0.197 80 E C 0.911 177.274 176.600 -0.396 0.000 1.007 80 E CA 0.994 57.265 56.400 -0.215 0.000 0.849 80 E CB 0.006 29.532 29.700 -0.291 0.000 0.774 80 E HN 0.615 nan 8.360 nan 0.000 0.506 81 H N 0.233 119.239 119.070 -0.107 0.000 2.549 81 H HA 0.252 4.755 4.556 -0.088 0.000 0.279 81 H C 0.291 175.672 175.328 0.089 0.000 1.018 81 H CA -0.270 55.751 56.048 -0.045 0.000 1.175 81 H CB 0.330 29.997 29.762 -0.158 0.000 1.485 81 H HN 0.163 nan 8.280 nan 0.000 0.543 82 L N 3.263 124.542 121.223 0.093 0.000 2.540 82 L HA 0.032 4.320 4.340 -0.087 0.000 0.276 82 L C -1.905 174.946 176.870 -0.033 0.000 1.212 82 L CA -1.348 53.510 54.840 0.029 0.000 0.893 82 L CB 0.436 42.476 42.059 -0.031 0.000 1.138 82 L HN -0.115 nan 8.230 nan 0.000 0.491 83 P HA 0.126 nan 4.420 nan 0.000 0.269 83 P C -0.928 176.330 177.300 -0.070 0.000 1.263 83 P CA 0.181 63.216 63.100 -0.108 0.000 0.813 83 P CB 0.250 31.839 31.700 -0.186 0.000 0.868 84 L N 2.963 124.157 121.223 -0.048 0.000 2.282 84 L HA 0.276 4.564 4.340 -0.087 0.000 0.288 84 L C 2.002 178.853 176.870 -0.033 0.000 1.033 84 L CA -0.476 54.339 54.840 -0.042 0.000 0.807 84 L CB 1.310 43.347 42.059 -0.036 0.000 1.209 84 L HN 0.355 nan 8.230 nan 0.000 0.423 85 T N -1.329 113.206 114.554 -0.033 0.000 2.569 85 T HA -0.236 4.062 4.350 -0.087 0.000 0.263 85 T C 1.338 176.026 174.700 -0.019 0.000 1.074 85 T CA 1.440 63.525 62.100 -0.025 0.000 1.176 85 T CB -0.376 68.478 68.868 -0.024 0.000 0.863 85 T HN 0.777 nan 8.240 nan 0.000 0.410 86 D N 2.487 122.876 120.400 -0.018 0.000 2.417 86 D HA 0.019 4.607 4.640 -0.087 0.000 0.225 86 D C 1.487 177.780 176.300 -0.012 0.000 0.983 86 D CA 0.952 54.944 54.000 -0.014 0.000 0.949 86 D CB -1.516 39.276 40.800 -0.013 0.000 0.879 86 D HN 0.993 nan 8.370 nan 0.000 0.520 87 G N 0.134 108.927 108.800 -0.013 0.000 2.323 87 G HA2 -0.362 3.546 3.960 -0.087 0.000 0.292 87 G HA3 -0.362 3.546 3.960 -0.087 0.000 0.292 87 G C 0.797 175.692 174.900 -0.009 0.000 1.040 87 G CA 0.844 45.938 45.100 -0.010 0.000 0.942 87 G HN 0.515 nan 8.290 nan 0.000 0.506 88 S N -0.489 115.205 115.700 -0.010 0.000 2.406 88 S HA 0.033 4.451 4.470 -0.087 0.000 0.228 88 S C 1.572 176.168 174.600 -0.007 0.000 1.020 88 S CA 1.274 59.470 58.200 -0.006 0.000 0.965 88 S CB -0.050 63.146 63.200 -0.006 0.000 0.798 88 S HN 0.978 nan 8.310 nan 0.000 0.488 89 R N 1.930 122.424 120.500 -0.011 0.000 2.338 89 R HA 0.514 4.801 4.340 -0.087 0.000 0.317 89 R C -2.906 173.389 176.300 -0.009 0.000 0.968 89 R CA -2.090 54.002 56.100 -0.014 0.000 0.849 89 R CB 0.329 30.615 30.300 -0.023 0.000 1.128 89 R HN 0.073 nan 8.270 nan 0.000 0.448 90 P HA -0.075 nan 4.420 nan 0.000 0.258 90 P C 0.581 177.887 177.300 0.009 0.000 1.187 90 P CA -0.170 62.931 63.100 0.001 0.000 0.767 90 P CB 0.586 32.288 31.700 0.003 0.000 0.770 91 V N 1.866 121.788 119.914 0.012 0.000 2.620 91 V HA -0.019 4.048 4.120 -0.087 0.000 0.250 91 V C 0.770 176.884 176.094 0.033 0.000 0.990 91 V CA -0.323 61.990 62.300 0.021 0.000 1.196 91 V CB -2.167 29.667 31.823 0.019 0.000 1.075 91 V HN 0.611 nan 8.190 nan 0.000 0.473 92 S N 3.396 119.121 115.700 0.041 0.000 2.549 92 S HA 0.273 4.691 4.470 -0.087 0.000 0.283 92 S C 0.957 175.598 174.600 0.069 0.000 1.320 92 S CA -0.365 57.870 58.200 0.059 0.000 1.058 92 S CB 1.118 64.356 63.200 0.064 0.000 0.882 92 S HN 0.779 nan 8.310 nan 0.000 0.498 93 K N 2.382 122.818 120.400 0.060 0.000 2.127 93 K HA -0.135 4.133 4.320 -0.087 0.000 0.208 93 K C -0.762 175.879 176.600 0.069 0.000 1.047 93 K CA 1.649 57.967 56.287 0.052 0.000 0.927 93 K CB -1.782 30.738 32.500 0.033 0.000 0.716 93 K HN 0.514 nan 8.250 nan 0.000 0.450 94 P HA -0.337 nan 4.420 nan 0.000 0.227 94 P C 0.197 177.546 177.300 0.082 0.000 1.106 94 P CA 2.468 65.636 63.100 0.112 0.000 0.998 94 P CB -0.193 31.638 31.700 0.219 0.000 0.769 95 A N -1.608 121.278 122.820 0.110 0.000 2.596 95 A HA -0.217 4.051 4.320 -0.087 0.000 0.300 95 A C 0.718 178.338 177.584 0.060 0.000 1.495 95 A CA 0.762 52.861 52.037 0.104 0.000 0.769 95 A CB -2.547 16.498 19.000 0.075 0.000 1.047 95 A HN 0.501 nan 8.150 nan 0.000 0.436 96 I N -2.773 117.792 120.570 -0.009 0.000 3.292 96 I HA 0.263 4.381 4.170 -0.087 0.000 0.279 96 I C 0.620 176.630 176.117 -0.178 0.000 1.268 96 I CA -0.286 60.928 61.300 -0.144 0.000 1.342 96 I CB 0.386 38.177 38.000 -0.349 0.000 1.366 96 I HN 0.583 nan 8.210 nan 0.000 0.615 97 Q N 2.283 121.977 119.800 -0.177 0.000 2.340 97 Q HA 0.213 4.501 4.340 -0.087 0.000 0.249 97 Q C -1.216 174.605 176.000 -0.298 0.000 0.957 97 Q CA -0.307 55.426 55.803 -0.118 0.000 0.882 97 Q CB 0.589 29.304 28.738 -0.039 0.000 1.235 97 Q HN 0.655 nan 8.270 nan 0.000 0.439 98 H N 3.360 122.448 119.070 0.031 0.000 2.800 98 H HA 0.108 4.612 4.556 -0.087 0.000 0.322 98 H C -0.221 175.095 175.328 -0.020 0.000 0.979 98 H CA -0.410 55.664 56.048 0.044 0.000 1.277 98 H CB 1.741 31.533 29.762 0.049 0.000 1.484 98 H HN 0.726 nan 8.280 nan 0.000 0.512 99 K N 3.036 123.444 120.400 0.013 0.000 2.228 99 K HA -0.009 4.259 4.320 -0.087 0.000 0.202 99 K C -0.482 175.866 176.600 -0.422 0.000 1.051 99 K CA 1.090 57.191 56.287 -0.309 0.000 0.960 99 K CB 0.453 32.526 32.500 -0.711 0.000 0.743 99 K HN 0.326 nan 8.250 nan 0.000 0.458 100 Y N -0.615 119.716 120.300 0.052 0.000 2.587 100 Y HA 0.470 4.967 4.550 -0.088 0.000 0.337 100 Y C 0.811 176.738 175.900 0.045 0.000 1.065 100 Y CA -1.042 57.080 58.100 0.037 0.000 1.126 100 Y CB 1.369 39.853 38.460 0.040 0.000 1.279 100 Y HN -0.037 nan 8.280 nan 0.000 0.489 101 G N 0.813 109.726 108.800 0.188 0.000 2.634 101 G HA2 0.248 4.156 3.960 -0.087 0.000 0.255 101 G HA3 0.248 4.156 3.960 -0.087 0.000 0.255 101 G C -1.997 172.940 174.900 0.062 0.000 1.205 101 G CA -1.149 43.999 45.100 0.080 0.000 0.884 101 G HN 0.433 nan 8.290 nan 0.000 0.549 102 P HA -0.171 nan 4.420 nan 0.000 0.216 102 P C 1.692 178.988 177.300 -0.007 0.000 1.150 102 P CA 1.604 64.690 63.100 -0.022 0.000 0.843 102 P CB 0.120 31.784 31.700 -0.059 0.000 0.787 103 N N -0.749 117.948 118.700 -0.005 0.000 2.142 103 N HA -0.105 4.583 4.740 -0.087 0.000 0.186 103 N C 1.508 177.014 175.510 -0.007 0.000 1.023 103 N CA 1.408 54.451 53.050 -0.012 0.000 0.852 103 N CB -1.649 36.831 38.487 -0.012 0.000 0.998 103 N HN 0.024 nan 8.380 nan 0.000 0.424 104 V N 1.184 121.101 119.914 0.005 0.000 2.515 104 V HA -0.145 3.923 4.120 -0.087 0.000 0.250 104 V C 2.337 178.412 176.094 -0.032 0.000 1.058 104 V CA 1.650 63.929 62.300 -0.035 0.000 1.064 104 V CB -0.607 31.189 31.823 -0.046 0.000 0.675 104 V HN 0.336 nan 8.190 nan 0.000 0.461 105 E N -0.118 120.109 120.200 0.045 0.000 2.047 105 E HA -0.221 4.076 4.350 -0.087 0.000 0.191 105 E C 2.170 178.842 176.600 0.121 0.000 0.987 105 E CA 1.342 57.801 56.400 0.099 0.000 0.799 105 E CB -0.237 29.562 29.700 0.165 0.000 0.752 105 E HN 0.456 nan 8.360 nan 0.000 0.449 106 L N 1.299 122.566 121.223 0.073 0.000 1.990 106 L HA -0.221 4.067 4.340 -0.087 0.000 0.213 106 L C 2.185 179.146 176.870 0.152 0.000 1.072 106 L CA 1.681 56.546 54.840 0.042 0.000 0.755 106 L CB -0.367 41.639 42.059 -0.089 0.000 0.889 106 L HN 0.097 nan 8.230 nan 0.000 0.432 107 L N -1.205 120.046 121.223 0.047 0.000 2.046 107 L HA -0.200 4.088 4.340 -0.087 0.000 0.208 107 L C 2.412 179.281 176.870 -0.002 0.000 1.077 107 L CA 1.767 56.618 54.840 0.018 0.000 0.747 107 L CB -1.037 41.005 42.059 -0.028 0.000 0.896 107 L HN 0.312 nan 8.230 nan 0.000 0.432 108 T N -0.296 114.238 114.554 -0.033 0.000 2.759 108 T HA -0.146 4.152 4.350 -0.087 0.000 0.269 108 T C 1.830 176.490 174.700 -0.065 0.000 1.042 108 T CA 1.324 63.372 62.100 -0.087 0.000 1.140 108 T CB -0.555 68.242 68.868 -0.119 0.000 0.864 108 T HN 0.582 nan 8.240 nan 0.000 0.455 109 G N 1.717 110.512 108.800 -0.008 0.000 2.446 109 G HA2 -0.230 3.678 3.960 -0.087 0.000 0.217 109 G HA3 -0.230 3.678 3.960 -0.087 0.000 0.217 109 G C 1.262 176.080 174.900 -0.137 0.000 1.168 109 G CA 0.930 45.930 45.100 -0.167 0.000 0.771 109 G HN 0.393 nan 8.290 nan 0.000 0.551 110 D N 0.475 120.889 120.400 0.024 0.000 2.264 110 D HA -0.025 4.563 4.640 -0.087 0.000 0.208 110 D C 2.502 178.802 176.300 -0.000 0.000 0.966 110 D CA 1.092 55.114 54.000 0.038 0.000 0.864 110 D CB -0.364 40.480 40.800 0.074 0.000 0.933 110 D HN 0.373 nan 8.370 nan 0.000 0.499 111 G N 0.086 108.863 108.800 -0.038 0.000 2.539 111 G HA2 -0.060 3.847 3.960 -0.087 0.000 0.215 111 G HA3 -0.060 3.847 3.960 -0.087 0.000 0.215 111 G C 1.520 176.397 174.900 -0.038 0.000 1.141 111 G CA -0.128 44.940 45.100 -0.053 0.000 0.806 111 G HN 0.116 nan 8.290 nan 0.000 0.533 112 I N 1.194 121.725 120.570 -0.067 0.000 2.286 112 I HA -0.052 4.066 4.170 -0.087 0.000 0.245 112 I C 2.915 179.017 176.117 -0.025 0.000 1.104 112 I CA 0.556 61.824 61.300 -0.054 0.000 1.397 112 I CB -0.973 36.954 38.000 -0.121 0.000 1.072 112 I HN -0.004 nan 8.210 nan 0.000 0.417 113 V N 2.846 122.720 119.914 -0.068 0.000 2.287 113 V HA -0.173 3.895 4.120 -0.087 0.000 0.248 113 V C -0.198 175.857 176.094 -0.064 0.000 1.053 113 V CA 2.270 64.510 62.300 -0.101 0.000 1.027 113 V CB -2.126 29.675 31.823 -0.036 0.000 0.646 113 V HN 0.295 nan 8.190 nan 0.000 0.447 114 P HA -0.172 nan 4.420 nan 0.000 0.223 114 P C 1.728 179.132 177.300 0.172 0.000 1.151 114 P CA 1.350 64.584 63.100 0.224 0.000 0.787 114 P CB -0.150 31.668 31.700 0.197 0.000 0.788 115 F N 1.602 121.536 119.950 -0.026 0.000 2.171 115 F HA -0.070 4.409 4.527 -0.081 0.000 0.300 115 F C 2.340 178.106 175.800 -0.058 0.000 1.090 115 F CA 1.493 59.482 58.000 -0.018 0.000 1.293 115 F CB -0.613 38.370 39.000 -0.028 0.000 1.013 115 F HN -0.082 nan 8.300 nan 0.000 0.486 116 G N -0.080 108.621 108.800 -0.165 0.000 2.440 116 G HA2 -0.295 3.613 3.960 -0.087 0.000 0.218 116 G HA3 -0.295 3.613 3.960 -0.087 0.000 0.218 116 G C 1.361 176.044 174.900 -0.361 0.000 1.154 116 G CA 0.936 45.824 45.100 -0.353 0.000 0.767 116 G HN 0.360 nan 8.290 nan 0.000 0.552 117 F N 0.793 120.713 119.950 -0.050 0.000 2.259 117 F HA 0.123 4.599 4.527 -0.085 0.000 0.298 117 F C 2.448 178.206 175.800 -0.070 0.000 1.088 117 F CA 0.834 58.807 58.000 -0.045 0.000 1.358 117 F CB -0.390 38.600 39.000 -0.017 0.000 1.040 117 F HN 0.250 nan 8.300 nan 0.000 0.505 118 E N 0.756 120.984 120.200 0.048 0.000 2.051 118 E HA -0.183 4.115 4.350 -0.087 0.000 0.192 118 E C 2.266 178.787 176.600 -0.132 0.000 0.991 118 E CA 1.068 57.451 56.400 -0.028 0.000 0.799 118 E CB -0.207 29.475 29.700 -0.030 0.000 0.748 118 E HN 0.364 nan 8.360 nan 0.000 0.449 119 L N 0.693 121.731 121.223 -0.308 0.000 2.012 119 L HA -0.249 4.038 4.340 -0.087 0.000 0.210 119 L C 2.713 179.545 176.870 -0.064 0.000 1.073 119 L CA 1.059 55.758 54.840 -0.234 0.000 0.748 119 L CB -0.504 41.393 42.059 -0.270 0.000 0.891 119 L HN 0.280 nan 8.230 nan 0.000 0.431 120 L N -0.354 120.848 121.223 -0.034 0.000 1.989 120 L HA -0.250 4.037 4.340 -0.087 0.000 0.211 120 L C 2.818 179.707 176.870 0.031 0.000 1.071 120 L CA 1.475 56.328 54.840 0.022 0.000 0.749 120 L CB -0.683 41.423 42.059 0.077 0.000 0.890 120 L HN 0.284 nan 8.230 nan 0.000 0.431 121 A N -0.371 122.473 122.820 0.041 0.000 2.067 121 A HA -0.083 4.185 4.320 -0.087 0.000 0.219 121 A C 2.227 179.823 177.584 0.021 0.000 1.158 121 A CA 1.591 53.648 52.037 0.033 0.000 0.661 121 A CB -0.821 18.202 19.000 0.039 0.000 0.801 121 A HN 0.498 nan 8.150 nan 0.000 0.452 122 G N -0.596 108.210 108.800 0.010 0.000 2.744 122 G HA2 0.067 3.975 3.960 -0.087 0.000 0.211 122 G HA3 0.067 3.975 3.960 -0.087 0.000 0.211 122 G C 1.505 176.418 174.900 0.021 0.000 1.146 122 G CA 0.987 46.094 45.100 0.012 0.000 0.787 122 G HN 0.762 nan 8.290 nan 0.000 0.534 123 S N 0.294 116.009 115.700 0.025 0.000 2.660 123 S HA 0.113 4.531 4.470 -0.087 0.000 0.228 123 S C 0.715 175.329 174.600 0.025 0.000 0.966 123 S CA -0.256 57.966 58.200 0.036 0.000 0.940 123 S CB -0.054 63.168 63.200 0.037 0.000 0.773 123 S HN -0.049 nan 8.310 nan 0.000 0.535 124 V N 3.148 123.074 119.914 0.021 0.000 2.393 124 V HA 0.127 4.194 4.120 -0.087 0.000 0.257 124 V C 0.247 176.351 176.094 0.017 0.000 1.040 124 V CA -0.077 62.233 62.300 0.017 0.000 1.097 124 V CB -0.754 31.079 31.823 0.016 0.000 1.101 124 V HN 0.419 nan 8.190 nan 0.000 0.479 125 D N 6.397 126.807 120.400 0.016 0.000 2.277 125 D HA 0.289 4.877 4.640 -0.087 0.000 0.249 125 D C -1.355 174.953 176.300 0.012 0.000 1.134 125 D CA -1.646 52.363 54.000 0.015 0.000 0.863 125 D CB 1.970 42.779 40.800 0.015 0.000 1.143 125 D HN 0.201 nan 8.370 nan 0.000 0.458 126 P HA -0.138 nan 4.420 nan 0.000 0.215 126 P C 0.334 177.640 177.300 0.009 0.000 1.157 126 P CA 1.074 64.180 63.100 0.010 0.000 0.874 126 P CB 0.057 31.763 31.700 0.010 0.000 0.790 127 A N -0.330 122.496 122.820 0.009 0.000 2.190 127 A HA -0.018 4.249 4.320 -0.087 0.000 0.226 127 A C 0.276 177.864 177.584 0.007 0.000 1.402 127 A CA 0.597 52.639 52.037 0.008 0.000 1.288 127 A CB -1.013 17.992 19.000 0.008 0.000 0.833 127 A HN 0.015 nan 8.150 nan 0.000 0.564 128 R N -1.092 119.412 120.500 0.007 0.000 2.515 128 R HA 0.328 4.616 4.340 -0.087 0.000 0.291 128 R C 0.001 176.305 176.300 0.006 0.000 1.046 128 R CA -0.237 55.867 56.100 0.006 0.000 0.914 128 R CB 0.959 31.263 30.300 0.007 0.000 1.191 128 R HN 0.268 nan 8.270 nan 0.000 0.435 129 T N 0.448 115.005 114.554 0.006 0.000 2.739 129 T HA -0.059 4.238 4.350 -0.087 0.000 0.246 129 T C 0.600 175.304 174.700 0.006 0.000 1.058 129 T CA 1.053 63.156 62.100 0.006 0.000 1.184 129 T CB -0.096 68.775 68.868 0.005 0.000 0.887 129 T HN 0.505 nan 8.240 nan 0.000 0.408 130 D N 1.216 121.620 120.400 0.006 0.000 2.379 130 D HA 0.035 4.623 4.640 -0.087 0.000 0.243 130 D C 1.200 177.504 176.300 0.007 0.000 1.088 130 D CA 0.144 54.148 54.000 0.007 0.000 0.925 130 D CB -0.256 40.549 40.800 0.007 0.000 0.888 130 D HN 0.246 nan 8.370 nan 0.000 0.529 131 D N 0.762 121.166 120.400 0.007 0.000 2.120 131 D HA -0.148 4.440 4.640 -0.087 0.000 0.191 131 D C -0.438 175.867 176.300 0.008 0.000 0.994 131 D CA 1.274 55.279 54.000 0.007 0.000 0.838 131 D CB -0.614 40.191 40.800 0.008 0.000 0.976 131 D HN 0.190 nan 8.370 nan 0.000 0.447 132 P HA -0.159 nan 4.420 nan 0.000 0.216 132 P C 0.615 177.919 177.300 0.007 0.000 1.150 132 P CA 1.560 64.665 63.100 0.007 0.000 0.843 132 P CB 0.004 31.707 31.700 0.006 0.000 0.787 133 D N -0.480 119.924 120.400 0.006 0.000 2.183 133 D HA -0.052 4.535 4.640 -0.087 0.000 0.203 133 D C 2.264 178.569 176.300 0.008 0.000 0.969 133 D CA 0.795 54.798 54.000 0.006 0.000 0.842 133 D CB -0.075 40.729 40.800 0.006 0.000 0.957 133 D HN 0.256 nan 8.370 nan 0.000 0.484 134 R N 0.334 120.840 120.500 0.010 0.000 2.075 134 R HA 0.081 4.369 4.340 -0.087 0.000 0.226 134 R C 2.579 178.888 176.300 0.015 0.000 1.114 134 R CA 0.398 56.505 56.100 0.012 0.000 0.972 134 R CB 0.003 30.310 30.300 0.011 0.000 0.869 134 R HN 0.159 nan 8.270 nan 0.000 0.437 135 I N 0.695 121.274 120.570 0.015 0.000 2.179 135 I HA -0.284 3.834 4.170 -0.087 0.000 0.242 135 I C 2.209 178.341 176.117 0.025 0.000 1.088 135 I CA 0.973 62.286 61.300 0.022 0.000 1.357 135 I CB -0.243 37.769 38.000 0.020 0.000 1.051 135 I HN 0.156 nan 8.210 nan 0.000 0.409 136 L N 1.001 122.233 121.223 0.015 0.000 2.079 136 L HA -0.204 4.084 4.340 -0.087 0.000 0.210 136 L C 2.603 179.477 176.870 0.008 0.000 1.081 136 L CA 1.774 56.618 54.840 0.006 0.000 0.752 136 L CB -0.751 41.307 42.059 -0.002 0.000 0.896 136 L HN 0.104 nan 8.230 nan 0.000 0.433 137 R N -1.554 118.953 120.500 0.013 0.000 2.115 137 R HA -0.071 4.217 4.340 -0.087 0.000 0.226 137 R C 2.034 178.348 176.300 0.024 0.000 1.100 137 R CA 1.246 57.355 56.100 0.014 0.000 0.980 137 R CB -0.051 30.258 30.300 0.014 0.000 0.875 137 R HN 0.301 nan 8.270 nan 0.000 0.445 138 V N 0.895 120.829 119.914 0.032 0.000 2.667 138 V HA -0.174 3.893 4.120 -0.087 0.000 0.252 138 V C 2.146 178.288 176.094 0.081 0.000 1.065 138 V CA 1.316 63.644 62.300 0.046 0.000 1.083 138 V CB -0.173 31.673 31.823 0.039 0.000 0.692 138 V HN 0.338 nan 8.190 nan 0.000 0.468 139 I N -0.463 120.157 120.570 0.084 0.000 2.353 139 I HA -0.195 3.923 4.170 -0.087 0.000 0.248 139 I C 2.190 178.351 176.117 0.073 0.000 1.119 139 I CA 1.555 62.933 61.300 0.130 0.000 1.417 139 I CB -0.146 37.880 38.000 0.043 0.000 1.078 139 I HN 0.253 nan 8.210 nan 0.000 0.421 140 I N 0.337 120.921 120.570 0.025 0.000 2.252 140 I HA -0.229 3.889 4.170 -0.087 0.000 0.245 140 I C 2.523 178.661 176.117 0.034 0.000 1.102 140 I CA 1.121 62.427 61.300 0.009 0.000 1.385 140 I CB -0.410 37.588 38.000 -0.003 0.000 1.064 140 I HN 0.211 nan 8.210 nan 0.000 0.414 141 E N 0.998 121.225 120.200 0.044 0.000 2.051 141 E HA -0.182 4.116 4.350 -0.087 0.000 0.192 141 E C 2.301 178.937 176.600 0.060 0.000 0.991 141 E CA 1.374 57.799 56.400 0.041 0.000 0.799 141 E CB -0.185 29.536 29.700 0.035 0.000 0.748 141 E HN 0.529 nan 8.360 nan 0.000 0.449 142 I N 1.454 122.084 120.570 0.100 0.000 2.163 142 I HA -0.261 3.857 4.170 -0.087 0.000 0.240 142 I C 2.664 178.894 176.117 0.189 0.000 1.081 142 I CA 1.410 62.786 61.300 0.126 0.000 1.353 142 I CB -0.402 37.688 38.000 0.150 0.000 1.054 142 I HN 0.069 nan 8.210 nan 0.000 0.407 143 S N 0.959 116.829 115.700 0.283 0.000 2.400 143 S HA -0.192 4.225 4.470 -0.087 0.000 0.232 143 S C 2.085 176.745 174.600 0.100 0.000 1.025 143 S CA 0.945 59.290 58.200 0.241 0.000 0.993 143 S CB -0.503 62.711 63.200 0.023 0.000 0.808 143 S HN 0.384 nan 8.310 nan 0.000 0.478 144 R N 1.216 121.753 120.500 0.061 0.000 2.073 144 R HA 0.198 4.486 4.340 -0.087 0.000 0.229 144 R C 2.755 179.070 176.300 0.024 0.000 1.120 144 R CA 1.105 57.223 56.100 0.030 0.000 0.967 144 R CB -0.668 29.642 30.300 0.016 0.000 0.862 144 R HN 0.559 nan 8.270 nan 0.000 0.436 145 A N 0.431 123.268 122.820 0.029 0.000 2.015 145 A HA -0.034 4.233 4.320 -0.087 0.000 0.219 145 A C 1.947 179.536 177.584 0.009 0.000 1.163 145 A CA 1.554 53.597 52.037 0.010 0.000 0.646 145 A CB -0.372 18.634 19.000 0.010 0.000 0.806 145 A HN 0.440 nan 8.150 nan 0.000 0.448 146 G N -1.002 107.817 108.800 0.032 0.000 3.337 146 G HA2 0.441 4.349 3.960 -0.087 0.000 0.246 146 G HA3 0.441 4.349 3.960 -0.087 0.000 0.246 146 G C 0.603 175.522 174.900 0.031 0.000 1.131 146 G CA 0.567 45.683 45.100 0.026 0.000 0.773 146 G HN 0.689 nan 8.290 nan 0.000 0.544 147 G N 0.314 109.130 108.800 0.026 0.000 2.568 147 G HA2 0.526 4.434 3.960 -0.087 0.000 0.293 147 G HA3 0.526 4.434 3.960 -0.087 0.000 0.293 147 G C -0.727 174.173 174.900 -0.000 0.000 1.347 147 G CA -0.876 44.234 45.100 0.018 0.000 1.039 147 G HN -0.087 nan 8.290 nan 0.000 0.523 148 P HA -0.128 nan 4.420 nan 0.000 0.217 148 P C 0.784 178.073 177.300 -0.018 0.000 1.148 148 P CA 1.383 64.472 63.100 -0.019 0.000 0.828 148 P CB 0.360 32.046 31.700 -0.024 0.000 0.783 149 E N -0.858 119.335 120.200 -0.011 0.000 2.476 149 E HA 0.181 4.478 4.350 -0.087 0.000 0.196 149 E C 1.391 177.979 176.600 -0.021 0.000 1.029 149 E CA -0.116 56.280 56.400 -0.008 0.000 0.896 149 E CB 0.355 30.054 29.700 -0.002 0.000 1.012 149 E HN 0.274 nan 8.360 nan 0.000 0.475 150 G N 0.525 109.308 108.800 -0.027 0.000 3.434 150 G HA2 0.069 3.976 3.960 -0.087 0.000 0.197 150 G HA3 0.069 3.976 3.960 -0.087 0.000 0.197 150 G C 0.993 175.854 174.900 -0.065 0.000 1.559 150 G CA -0.302 44.771 45.100 -0.045 0.000 0.852 150 G HN -0.066 nan 8.290 nan 0.000 0.682 151 M N 0.054 119.619 119.600 -0.059 0.000 2.106 151 M HA -0.062 4.366 4.480 -0.087 0.000 0.259 151 M C 2.587 178.848 176.300 -0.065 0.000 1.068 151 M CA 1.427 56.680 55.300 -0.079 0.000 1.100 151 M CB -0.471 32.096 32.600 -0.055 0.000 1.351 151 M HN 0.298 nan 8.290 nan 0.000 0.404 152 I N -0.749 119.802 120.570 -0.033 0.000 2.361 152 I HA -0.261 3.856 4.170 -0.087 0.000 0.251 152 I C 2.343 178.465 176.117 0.007 0.000 1.133 152 I CA 0.999 62.293 61.300 -0.010 0.000 1.413 152 I CB -0.335 37.660 38.000 -0.008 0.000 1.073 152 I HN 0.237 nan 8.210 nan 0.000 0.424 153 S N 0.691 116.386 115.700 -0.008 0.000 2.368 153 S HA -0.084 4.334 4.470 -0.087 0.000 0.224 153 S C 2.121 176.730 174.600 0.016 0.000 1.029 153 S CA 1.298 59.516 58.200 0.031 0.000 0.988 153 S CB -0.525 62.688 63.200 0.021 0.000 0.838 153 S HN 0.627 nan 8.310 nan 0.000 0.462 154 G N 1.818 110.566 108.800 -0.087 0.000 2.421 154 G HA2 -0.129 3.778 3.960 -0.087 0.000 0.216 154 G HA3 -0.129 3.778 3.960 -0.087 0.000 0.216 154 G C 1.332 176.183 174.900 -0.081 0.000 1.171 154 G CA 0.591 45.601 45.100 -0.149 0.000 0.775 154 G HN 0.429 nan 8.290 nan 0.000 0.543 155 L N -0.308 120.881 121.223 -0.057 0.000 2.042 155 L HA -0.125 4.163 4.340 -0.087 0.000 0.210 155 L C 2.633 179.527 176.870 0.040 0.000 1.076 155 L CA 1.629 56.453 54.840 -0.027 0.000 0.749 155 L CB -0.568 41.480 42.059 -0.019 0.000 0.893 155 L HN 0.323 nan 8.230 nan 0.000 0.432 156 H N 0.106 119.166 119.070 -0.017 0.000 2.293 156 H HA -0.095 4.408 4.556 -0.088 0.000 0.300 156 H C 2.339 177.696 175.328 0.050 0.000 1.082 156 H CA 1.538 57.593 56.048 0.013 0.000 1.308 156 H CB 0.169 29.941 29.762 0.016 0.000 1.375 156 H HN -0.049 nan 8.280 nan 0.000 0.495 157 R N 0.646 121.162 120.500 0.027 0.000 2.148 157 R HA -0.089 4.199 4.340 -0.087 0.000 0.227 157 R C 2.269 178.643 176.300 0.124 0.000 1.103 157 R CA 1.224 57.360 56.100 0.061 0.000 0.983 157 R CB -0.588 29.773 30.300 0.101 0.000 0.874 157 R HN 0.655 nan 8.270 nan 0.000 0.451 158 E N 1.339 121.572 120.200 0.055 0.000 2.160 158 E HA -0.192 4.105 4.350 -0.087 0.000 0.195 158 E C 0.983 177.622 176.600 0.065 0.000 0.991 158 E CA 1.133 57.579 56.400 0.077 0.000 0.810 158 E CB 0.091 29.802 29.700 0.017 0.000 0.742 158 E HN 0.412 nan 8.360 nan 0.000 0.466 159 E N -0.016 120.185 120.200 0.002 0.000 2.409 159 E HA -0.152 4.146 4.350 -0.087 0.000 0.198 159 E C 1.149 177.735 176.600 -0.023 0.000 1.024 159 E CA 0.741 57.127 56.400 -0.023 0.000 0.861 159 E CB 0.099 29.759 29.700 -0.068 0.000 0.788 159 E HN 0.416 nan 8.360 nan 0.000 0.521 160 E N 0.197 120.401 120.200 0.006 0.000 2.479 160 E HA 0.089 4.387 4.350 -0.087 0.000 0.193 160 E C 0.130 176.677 176.600 -0.089 0.000 1.049 160 E CA -0.129 56.245 56.400 -0.044 0.000 0.870 160 E CB 0.426 30.108 29.700 -0.029 0.000 0.944 160 E HN 0.211 nan 8.360 nan 0.000 0.492 161 I N 2.051 122.628 120.570 0.012 0.000 2.471 161 I HA 0.017 4.135 4.170 -0.087 0.000 0.286 161 I C -0.295 175.813 176.117 -0.016 0.000 1.079 161 I CA -0.192 61.096 61.300 -0.019 0.000 1.398 161 I CB 1.045 39.072 38.000 0.044 0.000 1.403 161 I HN -0.182 nan 8.210 nan 0.000 0.530 162 V N 7.153 127.038 119.914 -0.048 0.000 2.284 162 V HA 0.041 4.109 4.120 -0.087 0.000 0.274 162 V C 0.943 177.069 176.094 0.052 0.000 1.023 162 V CA -0.604 61.696 62.300 -0.000 0.000 0.808 162 V CB 0.902 32.702 31.823 -0.040 0.000 1.035 162 V HN 0.879 nan 8.190 nan 0.000 0.445 163 D N 3.680 124.189 120.400 0.181 0.000 2.612 163 D HA -0.288 4.299 4.640 -0.087 0.000 0.191 163 D C 1.662 178.070 176.300 0.180 0.000 1.061 163 D CA 1.982 56.181 54.000 0.331 0.000 0.912 163 D CB -0.122 40.793 40.800 0.192 0.000 0.891 163 D HN 0.551 nan 8.370 nan 0.000 0.463 164 G N 1.003 109.853 108.800 0.083 0.000 2.813 164 G HA2 -0.266 3.641 3.960 -0.087 0.000 0.208 164 G HA3 -0.266 3.641 3.960 -0.087 0.000 0.208 164 G C 0.939 175.856 174.900 0.028 0.000 1.395 164 G CA 0.518 45.644 45.100 0.044 0.000 0.849 164 G HN 0.353 nan 8.290 nan 0.000 0.617 165 N N 1.326 120.024 118.700 -0.004 0.000 3.271 165 N HA 0.166 4.853 4.740 -0.087 0.000 0.303 165 N C -0.835 174.641 175.510 -0.058 0.000 1.415 165 N CA 0.060 53.097 53.050 -0.023 0.000 1.159 165 N CB 0.069 38.539 38.487 -0.029 0.000 1.432 165 N HN 0.418 nan 8.380 nan 0.000 0.521 166 T N -1.787 112.734 114.554 -0.056 0.000 2.879 166 T HA 0.315 4.613 4.350 -0.087 0.000 0.290 166 T C 0.420 175.103 174.700 -0.029 0.000 0.993 166 T CA -0.799 61.240 62.100 -0.101 0.000 0.975 166 T CB 1.369 70.126 68.868 -0.186 0.000 0.981 166 T HN 0.170 nan 8.240 nan 0.000 0.439 167 S N 3.522 119.223 115.700 0.001 0.000 2.569 167 S HA 0.133 4.551 4.470 -0.087 0.000 0.274 167 S C 1.410 176.059 174.600 0.082 0.000 1.353 167 S CA -0.726 57.503 58.200 0.048 0.000 1.023 167 S CB 0.023 63.261 63.200 0.062 0.000 0.876 167 S HN 0.704 nan 8.310 nan 0.000 0.540 168 L N 0.668 121.930 121.223 0.065 0.000 2.083 168 L HA -0.094 4.194 4.340 -0.087 0.000 0.209 168 L C 2.339 179.261 176.870 0.086 0.000 1.083 168 L CA 1.431 56.311 54.840 0.066 0.000 0.752 168 L CB -0.615 41.474 42.059 0.050 0.000 0.899 168 L HN 0.709 nan 8.230 nan 0.000 0.433 169 D N -0.386 120.071 120.400 0.095 0.000 2.123 169 D HA -0.241 4.346 4.640 -0.087 0.000 0.196 169 D C 1.918 178.299 176.300 0.135 0.000 0.992 169 D CA 1.310 55.370 54.000 0.100 0.000 0.833 169 D CB -0.088 40.763 40.800 0.084 0.000 0.954 169 D HN 0.235 nan 8.370 nan 0.000 0.455 170 F N 0.812 120.779 119.950 0.029 0.000 2.206 170 F HA -0.032 4.444 4.527 -0.085 0.000 0.298 170 F C 2.179 178.024 175.800 0.075 0.000 1.090 170 F CA 0.861 58.888 58.000 0.046 0.000 1.323 170 F CB -0.033 38.968 39.000 0.001 0.000 1.028 170 F HN -0.114 nan 8.300 nan 0.000 0.492 171 I N 0.059 120.744 120.570 0.193 0.000 2.252 171 I HA -0.259 3.858 4.170 -0.087 0.000 0.245 171 I C 2.431 178.564 176.117 0.026 0.000 1.102 171 I CA 1.640 62.992 61.300 0.086 0.000 1.385 171 I CB -0.625 37.400 38.000 0.041 0.000 1.064 171 I HN 0.216 nan 8.210 nan 0.000 0.414 172 E N 0.616 120.842 120.200 0.043 0.000 2.077 172 E HA -0.293 4.005 4.350 -0.087 0.000 0.193 172 E C 2.255 178.855 176.600 0.001 0.000 0.989 172 E CA 1.396 57.815 56.400 0.031 0.000 0.800 172 E CB -0.156 29.575 29.700 0.051 0.000 0.746 172 E HN 0.506 nan 8.360 nan 0.000 0.452 173 Y N 0.675 120.892 120.300 -0.138 0.000 2.145 173 Y HA -0.220 4.280 4.550 -0.084 0.000 0.286 173 Y C 2.063 177.832 175.900 -0.218 0.000 1.145 173 Y CA 1.534 59.519 58.100 -0.192 0.000 1.148 173 Y CB -0.339 37.953 38.460 -0.280 0.000 0.981 173 Y HN -0.111 nan 8.280 nan 0.000 0.507 174 V N -0.840 118.902 119.914 -0.286 0.000 2.332 174 V HA -0.397 3.670 4.120 -0.087 0.000 0.248 174 V C 2.572 178.525 176.094 -0.234 0.000 1.055 174 V CA 1.978 64.103 62.300 -0.293 0.000 1.038 174 V CB -1.150 30.585 31.823 -0.146 0.000 0.651 174 V HN 0.641 nan 8.190 nan 0.000 0.450 175 C N -0.449 118.796 119.300 -0.092 0.000 2.422 175 C HA -0.137 4.270 4.460 -0.087 0.000 0.279 175 C C 2.763 177.729 174.990 -0.040 0.000 1.305 175 C CA 1.247 60.303 59.018 0.063 0.000 1.757 175 C CB -0.961 26.859 27.740 0.133 0.000 1.962 175 C HN 0.599 nan 8.230 nan 0.000 0.499 176 K N 0.892 121.187 120.400 -0.175 0.000 2.025 176 K HA -0.140 4.128 4.320 -0.087 0.000 0.207 176 K C 2.001 178.437 176.600 -0.272 0.000 1.049 176 K CA 1.205 57.365 56.287 -0.211 0.000 0.933 176 K CB -0.055 32.302 32.500 -0.239 0.000 0.714 176 K HN 0.279 nan 8.250 nan 0.000 0.438 177 K N 1.116 121.255 120.400 -0.434 0.000 2.062 177 K HA -0.126 4.142 4.320 -0.087 0.000 0.205 177 K C 2.077 178.516 176.600 -0.269 0.000 1.051 177 K CA 1.237 57.300 56.287 -0.373 0.000 0.941 177 K CB -0.191 32.016 32.500 -0.488 0.000 0.719 177 K HN 0.204 nan 8.250 nan 0.000 0.440 178 K N -0.452 119.749 120.400 -0.331 0.000 2.062 178 K HA -0.084 4.184 4.320 -0.087 0.000 0.205 178 K C 1.487 177.808 176.600 -0.465 0.000 1.051 178 K CA 1.234 57.253 56.287 -0.448 0.000 0.941 178 K CB 0.144 32.244 32.500 -0.666 0.000 0.719 178 K HN 0.114 nan 8.250 nan 0.000 0.440 179 Y N -1.617 118.658 120.300 -0.042 0.000 2.594 179 Y HA 0.244 4.739 4.550 -0.091 0.000 0.283 179 Y C 2.322 178.221 175.900 -0.001 0.000 1.140 179 Y CA 0.028 58.136 58.100 0.013 0.000 1.261 179 Y CB -0.393 38.028 38.460 -0.064 0.000 1.358 179 Y HN 0.089 nan 8.280 nan 0.000 0.513 180 G N 0.874 109.689 108.800 0.026 0.000 2.476 180 G HA2 -0.241 3.667 3.960 -0.087 0.000 0.218 180 G HA3 -0.241 3.667 3.960 -0.087 0.000 0.218 180 G C 1.417 176.292 174.900 -0.041 0.000 1.164 180 G CA 1.385 46.439 45.100 -0.076 0.000 0.768 180 G HN 0.256 nan 8.290 nan 0.000 0.560 181 E N 0.038 120.203 120.200 -0.059 0.000 2.153 181 E HA -0.052 4.245 4.350 -0.087 0.000 0.194 181 E C 2.557 179.157 176.600 -0.000 0.000 0.988 181 E CA 0.584 56.954 56.400 -0.049 0.000 0.811 181 E CB -0.288 29.371 29.700 -0.068 0.000 0.746 181 E HN 0.338 nan 8.360 nan 0.000 0.466 182 M N -0.088 119.535 119.600 0.039 0.000 2.200 182 M HA -0.076 4.352 4.480 -0.087 0.000 0.265 182 M C 2.070 178.383 176.300 0.022 0.000 1.066 182 M CA 1.214 56.531 55.300 0.028 0.000 1.127 182 M CB -0.758 31.859 32.600 0.028 0.000 1.379 182 M HN 0.220 nan 8.290 nan 0.000 0.420 183 H N -0.555 118.488 119.070 -0.044 0.000 2.326 183 H HA -0.040 4.471 4.556 -0.075 0.000 0.301 183 H C 1.972 177.273 175.328 -0.045 0.000 1.081 183 H CA 1.561 57.576 56.048 -0.056 0.000 1.334 183 H CB 0.077 29.783 29.762 -0.092 0.000 1.385 183 H HN 0.360 nan 8.280 nan 0.000 0.504 184 A N 0.641 123.501 122.820 0.066 0.000 1.940 184 A HA -0.221 4.046 4.320 -0.087 0.000 0.219 184 A C 2.734 180.331 177.584 0.022 0.000 1.176 184 A CA 1.610 53.655 52.037 0.014 0.000 0.631 184 A CB -1.310 17.664 19.000 -0.044 0.000 0.814 184 A HN 0.622 nan 8.150 nan 0.000 0.446 185 C N -0.668 118.641 119.300 0.014 0.000 2.440 185 C HA 0.110 4.518 4.460 -0.087 0.000 0.278 185 C C 2.860 177.856 174.990 0.010 0.000 1.295 185 C CA 1.129 60.154 59.018 0.011 0.000 1.738 185 C CB -1.566 26.177 27.740 0.006 0.000 1.987 185 C HN 0.579 nan 8.230 nan 0.000 0.492 186 G N 0.170 108.969 108.800 -0.002 0.000 2.404 186 G HA2 0.067 3.975 3.960 -0.087 0.000 0.215 186 G HA3 0.067 3.975 3.960 -0.087 0.000 0.215 186 G C 2.016 176.933 174.900 0.027 0.000 1.174 186 G CA 1.040 46.135 45.100 -0.008 0.000 0.780 186 G HN 0.750 nan 8.290 nan 0.000 0.537 187 A N 1.247 124.103 122.820 0.060 0.000 1.902 187 A HA 0.261 4.529 4.320 -0.087 0.000 0.217 187 A C 2.825 180.442 177.584 0.055 0.000 1.181 187 A CA 2.293 54.382 52.037 0.087 0.000 0.623 187 A CB -0.861 18.233 19.000 0.157 0.000 0.818 187 A HN 0.791 nan 8.150 nan 0.000 0.443 188 A N -0.888 121.961 122.820 0.049 0.000 1.883 188 A HA -0.214 4.054 4.320 -0.087 0.000 0.217 188 A C 2.318 179.920 177.584 0.030 0.000 1.186 188 A CA 1.813 53.874 52.037 0.040 0.000 0.624 188 A CB -1.343 17.678 19.000 0.035 0.000 0.822 188 A HN 0.613 nan 8.150 nan 0.000 0.444 189 C N -1.089 118.226 119.300 0.024 0.000 2.440 189 C HA 0.044 4.452 4.460 -0.087 0.000 0.278 189 C C 2.982 177.979 174.990 0.012 0.000 1.295 189 C CA 0.440 59.468 59.018 0.017 0.000 1.738 189 C CB -1.633 26.114 27.740 0.012 0.000 1.987 189 C HN 0.718 nan 8.230 nan 0.000 0.492 190 G N 0.583 109.391 108.800 0.013 0.000 2.433 190 G HA2 -0.062 3.846 3.960 -0.087 0.000 0.216 190 G HA3 -0.062 3.846 3.960 -0.087 0.000 0.216 190 G C 1.904 176.809 174.900 0.008 0.000 1.186 190 G CA 1.115 46.219 45.100 0.007 0.000 0.779 190 G HN 0.598 nan 8.290 nan 0.000 0.543 191 A N 0.837 123.665 122.820 0.013 0.000 1.865 191 A HA -0.037 4.230 4.320 -0.087 0.000 0.217 191 A C 2.430 180.029 177.584 0.025 0.000 1.191 191 A CA 1.539 53.587 52.037 0.019 0.000 0.623 191 A CB -0.497 18.522 19.000 0.031 0.000 0.826 191 A HN 0.374 nan 8.150 nan 0.000 0.444 192 I N -0.401 120.183 120.570 0.025 0.000 2.118 192 I HA -0.298 3.820 4.170 -0.087 0.000 0.241 192 I C 2.335 178.462 176.117 0.017 0.000 1.070 192 I CA 1.462 62.776 61.300 0.023 0.000 1.327 192 I CB -0.275 37.737 38.000 0.022 0.000 1.034 192 I HN 0.298 nan 8.210 nan 0.000 0.405 193 L N 0.010 121.239 121.223 0.010 0.000 2.291 193 L HA -0.082 4.206 4.340 -0.087 0.000 0.214 193 L C 2.495 179.367 176.870 0.003 0.000 1.120 193 L CA 1.024 55.866 54.840 0.004 0.000 0.799 193 L CB -0.837 41.219 42.059 -0.005 0.000 0.925 193 L HN 0.334 nan 8.230 nan 0.000 0.446 194 G N -0.812 107.992 108.800 0.007 0.000 2.394 194 G HA2 0.117 4.025 3.960 -0.087 0.000 0.215 194 G HA3 0.117 4.025 3.960 -0.087 0.000 0.215 194 G C 1.192 176.100 174.900 0.014 0.000 1.165 194 G CA 0.784 45.889 45.100 0.007 0.000 0.784 194 G HN 0.492 nan 8.290 nan 0.000 0.535 195 G N -1.452 107.360 108.800 0.020 0.000 2.200 195 G HA2 0.298 4.206 3.960 -0.087 0.000 0.145 195 G HA3 0.298 4.206 3.960 -0.087 0.000 0.145 195 G C 0.463 175.382 174.900 0.031 0.000 1.021 195 G CA 0.383 45.496 45.100 0.022 0.000 0.720 195 G HN 1.099 nan 8.290 nan 0.000 0.494 196 A N -0.053 122.791 122.820 0.041 0.000 2.364 196 A HA 0.825 5.092 4.320 -0.087 0.000 0.258 196 A C 1.012 178.625 177.584 0.049 0.000 1.131 196 A CA 1.099 53.170 52.037 0.057 0.000 0.800 196 A CB 0.196 19.245 19.000 0.082 0.000 1.086 196 A HN 2.075 nan 8.150 nan 0.000 0.508 197 A N -1.598 121.255 122.820 0.055 0.000 2.337 197 A HA 0.590 4.858 4.320 -0.087 0.000 0.331 197 A C 0.894 178.508 177.584 0.050 0.000 1.137 197 A CA -0.399 51.664 52.037 0.042 0.000 0.807 197 A CB 0.418 19.437 19.000 0.032 0.000 1.250 197 A HN 0.785 nan 8.150 nan 0.000 0.468 198 E N 1.057 121.281 120.200 0.039 0.000 2.172 198 E HA -0.321 3.977 4.350 -0.087 0.000 0.213 198 E C 1.593 178.224 176.600 0.052 0.000 1.051 198 E CA 2.432 58.857 56.400 0.041 0.000 0.860 198 E CB -0.396 29.323 29.700 0.031 0.000 0.755 198 E HN 0.876 nan 8.360 nan 0.000 0.462 199 E N 1.108 121.335 120.200 0.046 0.000 2.085 199 E HA -0.167 4.131 4.350 -0.087 0.000 0.194 199 E C 1.985 178.637 176.600 0.086 0.000 0.994 199 E CA 1.438 57.867 56.400 0.049 0.000 0.801 199 E CB -0.466 29.246 29.700 0.021 0.000 0.743 199 E HN 0.387 nan 8.360 nan 0.000 0.453 200 E N 0.486 120.753 120.200 0.112 0.000 2.072 200 E HA -0.078 4.219 4.350 -0.087 0.000 0.190 200 E C 2.228 178.951 176.600 0.205 0.000 0.982 200 E CA 0.928 57.468 56.400 0.233 0.000 0.803 200 E CB -0.187 29.668 29.700 0.259 0.000 0.755 200 E HN 0.289 nan 8.360 nan 0.000 0.453 201 I N 1.310 121.955 120.570 0.125 0.000 2.118 201 I HA -0.328 3.790 4.170 -0.087 0.000 0.241 201 I C 2.674 178.848 176.117 0.095 0.000 1.070 201 I CA 1.151 62.505 61.300 0.091 0.000 1.327 201 I CB -0.297 37.742 38.000 0.064 0.000 1.034 201 I HN 0.117 nan 8.210 nan 0.000 0.405 202 Q N 0.697 120.552 119.800 0.093 0.000 2.124 202 Q HA -0.185 4.103 4.340 -0.087 0.000 0.202 202 Q C 2.227 178.301 176.000 0.124 0.000 0.977 202 Q CA 1.338 57.194 55.803 0.089 0.000 0.850 202 Q CB -0.181 28.602 28.738 0.075 0.000 0.901 202 Q HN 0.431 nan 8.270 nan 0.000 0.429 203 K N 0.491 120.990 120.400 0.165 0.000 2.026 203 K HA -0.052 4.216 4.320 -0.087 0.000 0.208 203 K C 2.283 179.020 176.600 0.228 0.000 1.048 203 K CA 0.752 57.173 56.287 0.224 0.000 0.929 203 K CB -0.472 32.219 32.500 0.318 0.000 0.713 203 K HN 0.249 nan 8.250 nan 0.000 0.439 204 L N 0.545 121.870 121.223 0.169 0.000 2.141 204 L HA -0.111 4.176 4.340 -0.087 0.000 0.209 204 L C 2.811 179.784 176.870 0.171 0.000 1.094 204 L CA 0.952 55.863 54.840 0.120 0.000 0.763 204 L CB -0.401 41.662 42.059 0.006 0.000 0.908 204 L HN 0.212 nan 8.230 nan 0.000 0.437 205 R N 0.736 121.307 120.500 0.117 0.000 2.082 205 R HA -0.184 4.103 4.340 -0.087 0.000 0.234 205 R C 2.119 178.451 176.300 0.053 0.000 1.136 205 R CA 2.040 58.182 56.100 0.071 0.000 0.935 205 R CB -0.209 30.117 30.300 0.042 0.000 0.842 205 R HN 0.333 nan 8.270 nan 0.000 0.430 206 N N 0.190 118.933 118.700 0.072 0.000 2.192 206 N HA -0.210 4.478 4.740 -0.087 0.000 0.188 206 N C 1.497 177.074 175.510 0.113 0.000 1.013 206 N CA 1.403 54.470 53.050 0.028 0.000 0.863 206 N CB -0.476 38.109 38.487 0.163 0.000 0.990 206 N HN 0.281 nan 8.380 nan 0.000 0.430 207 F N 1.315 121.327 119.950 0.102 0.000 2.163 207 F HA 0.077 4.545 4.527 -0.098 0.000 0.297 207 F C 2.227 178.072 175.800 0.076 0.000 1.094 207 F CA 1.437 59.524 58.000 0.145 0.000 1.290 207 F CB -0.679 38.371 39.000 0.083 0.000 1.017 207 F HN -0.013 nan 8.300 nan 0.000 0.483 208 G N 0.938 109.735 108.800 -0.004 0.000 2.418 208 G HA2 -0.293 3.614 3.960 -0.087 0.000 0.217 208 G HA3 -0.293 3.614 3.960 -0.087 0.000 0.217 208 G C 1.628 176.427 174.900 -0.170 0.000 1.158 208 G CA 1.004 46.053 45.100 -0.085 0.000 0.771 208 G HN 0.454 nan 8.290 nan 0.000 0.545 209 L N -0.358 120.743 121.223 -0.203 0.000 1.990 209 L HA -0.084 4.204 4.340 -0.087 0.000 0.213 209 L C 2.679 179.330 176.870 -0.365 0.000 1.072 209 L CA 1.803 56.454 54.840 -0.315 0.000 0.755 209 L CB -0.680 41.103 42.059 -0.460 0.000 0.889 209 L HN 0.385 nan 8.230 nan 0.000 0.432 210 Y N -1.182 119.009 120.300 -0.181 0.000 2.220 210 Y HA -0.199 4.298 4.550 -0.087 0.000 0.291 210 Y C 2.825 178.542 175.900 -0.304 0.000 1.129 210 Y CA 1.362 59.340 58.100 -0.202 0.000 1.161 210 Y CB -0.375 37.991 38.460 -0.157 0.000 0.997 210 Y HN 0.328 nan 8.280 nan 0.000 0.522 211 Q N 0.723 120.326 119.800 -0.328 0.000 2.050 211 Q HA -0.143 4.145 4.340 -0.087 0.000 0.202 211 Q C 2.445 178.171 176.000 -0.456 0.000 0.980 211 Q CA 1.687 57.230 55.803 -0.433 0.000 0.840 211 Q CB -0.646 27.688 28.738 -0.674 0.000 0.898 211 Q HN 0.555 nan 8.270 nan 0.000 0.424 212 G N -0.049 108.400 108.800 -0.584 0.000 2.440 212 G HA2 -0.265 3.643 3.960 -0.087 0.000 0.218 212 G HA3 -0.265 3.643 3.960 -0.087 0.000 0.218 212 G C 1.435 176.058 174.900 -0.460 0.000 1.154 212 G CA 1.495 46.000 45.100 -0.991 0.000 0.767 212 G HN 0.433 nan 8.290 nan 0.000 0.552 213 T N 1.057 115.462 114.554 -0.250 0.000 2.746 213 T HA -0.117 4.180 4.350 -0.087 0.000 0.267 213 T C 2.247 176.870 174.700 -0.127 0.000 1.039 213 T CA 1.177 63.204 62.100 -0.121 0.000 1.142 213 T CB -0.240 68.592 68.868 -0.060 0.000 0.866 213 T HN 0.141 nan 8.240 nan 0.000 0.444 214 L N 1.467 122.598 121.223 -0.154 0.000 2.017 214 L HA -0.011 4.277 4.340 -0.087 0.000 0.208 214 L C 2.499 179.259 176.870 -0.183 0.000 1.073 214 L CA 1.798 56.557 54.840 -0.136 0.000 0.745 214 L CB -0.568 41.410 42.059 -0.135 0.000 0.894 214 L HN -0.006 nan 8.230 nan 0.000 0.432 215 R N 0.096 120.430 120.500 -0.278 0.000 2.083 215 R HA -0.108 4.179 4.340 -0.087 0.000 0.237 215 R C 2.213 178.291 176.300 -0.370 0.000 1.137 215 R CA 1.823 57.733 56.100 -0.316 0.000 0.951 215 R CB -1.451 28.613 30.300 -0.393 0.000 0.851 215 R HN 0.493 nan 8.270 nan 0.000 0.434 216 G N -0.045 108.501 108.800 -0.423 0.000 2.442 216 G HA2 -0.314 3.594 3.960 -0.087 0.000 0.219 216 G HA3 -0.314 3.594 3.960 -0.087 0.000 0.219 216 G C 1.408 176.219 174.900 -0.147 0.000 1.141 216 G CA 1.078 45.901 45.100 -0.461 0.000 0.763 216 G HN 0.367 nan 8.290 nan 0.000 0.554 217 M N 0.025 119.574 119.600 -0.084 0.000 2.175 217 M HA 0.095 4.523 4.480 -0.087 0.000 0.264 217 M C 2.448 178.729 176.300 -0.033 0.000 1.063 217 M CA 0.989 56.275 55.300 -0.024 0.000 1.119 217 M CB -0.147 32.441 32.600 -0.020 0.000 1.377 217 M HN 0.093 nan 8.290 nan 0.000 0.415 218 M N -0.384 119.167 119.600 -0.082 0.000 2.067 218 M HA -0.198 4.230 4.480 -0.087 0.000 0.260 218 M C 1.948 178.214 176.300 -0.055 0.000 1.069 218 M CA 1.815 57.072 55.300 -0.071 0.000 1.117 218 M CB -1.665 30.873 32.600 -0.103 0.000 1.334 218 M HN 0.308 nan 8.290 nan 0.000 0.407 219 E N -0.277 119.865 120.200 -0.098 0.000 2.118 219 E HA -0.159 4.138 4.350 -0.087 0.000 0.195 219 E C 1.892 178.509 176.600 0.029 0.000 0.992 219 E CA 1.147 57.513 56.400 -0.056 0.000 0.804 219 E CB -0.221 29.405 29.700 -0.123 0.000 0.741 219 E HN 0.502 nan 8.360 nan 0.000 0.458 220 M N 0.367 120.004 119.600 0.061 0.000 2.561 220 M HA -0.023 4.405 4.480 -0.087 0.000 0.238 220 M C 1.863 178.251 176.300 0.146 0.000 1.131 220 M CA 0.330 55.725 55.300 0.158 0.000 1.046 220 M CB 0.332 33.057 32.600 0.208 0.000 1.532 220 M HN -0.149 nan 8.290 nan 0.000 0.497 221 K N 1.373 121.815 120.400 0.070 0.000 2.057 221 K HA -0.059 4.209 4.320 -0.087 0.000 0.206 221 K C 1.044 177.667 176.600 0.038 0.000 1.050 221 K CA 1.470 57.790 56.287 0.054 0.000 0.935 221 K CB -0.145 32.366 32.500 0.019 0.000 0.715 221 K HN 0.262 nan 8.250 nan 0.000 0.439 222 N N 0.195 118.909 118.700 0.023 0.000 2.567 222 N HA -0.008 4.680 4.740 -0.087 0.000 0.195 222 N C 0.322 175.820 175.510 -0.020 0.000 1.242 222 N CA 0.531 53.583 53.050 0.004 0.000 0.884 222 N CB 0.561 39.051 38.487 0.005 0.000 1.007 222 N HN 0.166 nan 8.380 nan 0.000 0.450 223 S N -0.740 114.938 115.700 -0.036 0.000 3.148 223 S HA 0.114 4.531 4.470 -0.087 0.000 0.246 223 S C 0.319 174.705 174.600 -0.356 0.000 1.041 223 S CA -0.130 57.953 58.200 -0.194 0.000 0.813 223 S CB 0.398 63.483 63.200 -0.191 0.000 0.813 223 S HN 0.357 nan 8.310 nan 0.000 0.546 224 H N 2.412 121.504 119.070 0.038 0.000 2.556 224 H HA 0.313 4.816 4.556 -0.088 0.000 0.240 224 H C -0.421 174.924 175.328 0.028 0.000 1.543 224 H CA -0.123 55.947 56.048 0.035 0.000 1.287 224 H CB -0.110 29.680 29.762 0.047 0.000 1.529 224 H HN 0.356 nan 8.280 nan 0.000 0.553 225 Q N 2.764 122.599 119.800 0.059 0.000 2.364 225 Q HA 0.000 4.288 4.340 -0.087 0.000 0.263 225 Q C 0.229 176.264 176.000 0.058 0.000 1.276 225 Q CA 0.187 56.017 55.803 0.046 0.000 0.923 225 Q CB 0.107 28.857 28.738 0.019 0.000 1.477 225 Q HN 0.547 nan 8.270 nan 0.000 0.484 226 L N 3.149 124.411 121.223 0.065 0.000 4.379 226 L HA 0.235 4.523 4.340 -0.087 0.000 0.437 226 L C -0.329 176.569 176.870 0.046 0.000 0.984 226 L CA 0.176 55.049 54.840 0.056 0.000 1.693 226 L CB 0.466 42.567 42.059 0.070 0.000 1.966 226 L HN 0.462 nan 8.230 nan 0.000 0.629 227 I N 3.333 123.933 120.570 0.050 0.000 3.115 227 I HA -0.068 4.050 4.170 -0.087 0.000 0.298 227 I C 0.248 176.379 176.117 0.024 0.000 1.162 227 I CA 0.516 61.838 61.300 0.037 0.000 1.648 227 I CB -0.825 37.194 38.000 0.033 0.000 1.551 227 I HN 0.318 nan 8.210 nan 0.000 0.764 228 D N 5.682 126.095 120.400 0.022 0.000 2.400 228 D HA -0.057 4.531 4.640 -0.087 0.000 0.238 228 D C 1.286 177.592 176.300 0.009 0.000 1.157 228 D CA 0.026 54.035 54.000 0.015 0.000 0.889 228 D CB 0.955 41.764 40.800 0.015 0.000 1.199 228 D HN 0.326 nan 8.370 nan 0.000 0.436 229 E N 2.058 122.261 120.200 0.006 0.000 2.401 229 E HA -0.141 4.157 4.350 -0.087 0.000 0.199 229 E C 1.227 177.826 176.600 -0.001 0.000 1.023 229 E CA 0.527 56.928 56.400 0.001 0.000 0.859 229 E CB -0.198 29.503 29.700 0.001 0.000 0.780 229 E HN 0.556 nan 8.360 nan 0.000 0.523 230 N N 0.524 119.225 118.700 0.001 0.000 2.106 230 N HA -0.104 4.584 4.740 -0.087 0.000 0.188 230 N C 1.864 177.372 175.510 -0.003 0.000 1.029 230 N CA 0.578 53.628 53.050 -0.001 0.000 0.848 230 N CB 0.027 38.516 38.487 0.003 0.000 1.007 230 N HN 0.058 nan 8.380 nan 0.000 0.423 231 I N 1.794 122.365 120.570 0.002 0.000 2.127 231 I HA -0.249 3.869 4.170 -0.087 0.000 0.241 231 I C 2.243 178.356 176.117 -0.008 0.000 1.075 231 I CA 1.457 62.759 61.300 0.003 0.000 1.334 231 I CB -0.886 37.122 38.000 0.012 0.000 1.040 231 I HN 0.171 nan 8.210 nan 0.000 0.405 232 I N 0.566 121.130 120.570 -0.011 0.000 2.226 232 I HA -0.209 3.909 4.170 -0.087 0.000 0.245 232 I C 2.690 178.791 176.117 -0.027 0.000 1.100 232 I CA 1.578 62.865 61.300 -0.022 0.000 1.374 232 I CB -0.851 37.137 38.000 -0.020 0.000 1.057 232 I HN 0.225 nan 8.210 nan 0.000 0.413 233 G N 0.903 109.691 108.800 -0.021 0.000 2.418 233 G HA2 -0.211 3.696 3.960 -0.087 0.000 0.217 233 G HA3 -0.211 3.696 3.960 -0.087 0.000 0.217 233 G C 1.694 176.572 174.900 -0.037 0.000 1.158 233 G CA 0.537 45.623 45.100 -0.023 0.000 0.771 233 G HN 0.307 nan 8.290 nan 0.000 0.545 234 K N 0.060 120.438 120.400 -0.037 0.000 2.001 234 K HA -0.054 4.214 4.320 -0.087 0.000 0.214 234 K C 2.503 179.045 176.600 -0.096 0.000 1.050 234 K CA 1.214 57.467 56.287 -0.056 0.000 0.934 234 K CB -0.484 31.994 32.500 -0.037 0.000 0.718 234 K HN 0.268 nan 8.250 nan 0.000 0.443 235 L N 1.147 122.327 121.223 -0.072 0.000 2.083 235 L HA -0.173 4.115 4.340 -0.087 0.000 0.209 235 L C 2.690 179.495 176.870 -0.108 0.000 1.083 235 L CA 1.192 55.981 54.840 -0.085 0.000 0.752 235 L CB -0.340 41.705 42.059 -0.024 0.000 0.899 235 L HN 0.215 nan 8.230 nan 0.000 0.433 236 K N 0.353 120.709 120.400 -0.072 0.000 2.026 236 K HA -0.199 4.069 4.320 -0.087 0.000 0.208 236 K C 1.963 178.535 176.600 -0.046 0.000 1.048 236 K CA 1.529 57.788 56.287 -0.047 0.000 0.929 236 K CB 0.070 32.553 32.500 -0.028 0.000 0.713 236 K HN 0.331 nan 8.250 nan 0.000 0.439 237 E N 0.556 120.715 120.200 -0.068 0.000 2.047 237 E HA -0.178 4.120 4.350 -0.087 0.000 0.191 237 E C 2.120 178.647 176.600 -0.121 0.000 0.987 237 E CA 1.049 57.409 56.400 -0.067 0.000 0.799 237 E CB -0.049 29.613 29.700 -0.064 0.000 0.752 237 E HN 0.234 nan 8.360 nan 0.000 0.449 238 L N 0.690 121.759 121.223 -0.256 0.000 2.042 238 L HA -0.252 4.036 4.340 -0.087 0.000 0.210 238 L C 2.527 179.161 176.870 -0.394 0.000 1.076 238 L CA 1.190 55.715 54.840 -0.524 0.000 0.749 238 L CB -0.444 40.979 42.059 -1.061 0.000 0.893 238 L HN 0.167 nan 8.230 nan 0.000 0.432 239 A N 0.108 122.819 122.820 -0.183 0.000 1.835 239 A HA -0.195 4.073 4.320 -0.087 0.000 0.215 239 A C 2.208 179.983 177.584 0.319 0.000 1.199 239 A CA 1.556 53.674 52.037 0.135 0.000 0.615 239 A CB -0.916 18.097 19.000 0.023 0.000 0.838 239 A HN 0.336 nan 8.150 nan 0.000 0.444 240 L N -0.447 120.902 121.223 0.211 0.000 2.051 240 L HA -0.298 3.990 4.340 -0.087 0.000 0.214 240 L C 2.665 179.613 176.870 0.130 0.000 1.076 240 L CA 1.957 56.904 54.840 0.178 0.000 0.758 240 L CB -0.867 41.252 42.059 0.100 0.000 0.890 240 L HN 0.523 nan 8.230 nan 0.000 0.433 241 E N -0.167 120.083 120.200 0.083 0.000 2.086 241 E HA -0.251 4.047 4.350 -0.087 0.000 0.200 241 E C 2.057 178.726 176.600 0.115 0.000 1.012 241 E CA 1.377 57.817 56.400 0.066 0.000 0.812 241 E CB -0.154 29.559 29.700 0.022 0.000 0.743 241 E HN 0.489 nan 8.360 nan 0.000 0.453 242 E N 0.441 120.752 120.200 0.185 0.000 2.204 242 E HA -0.141 4.156 4.350 -0.087 0.000 0.195 242 E C 2.124 178.866 176.600 0.237 0.000 0.990 242 E CA 0.645 57.188 56.400 0.239 0.000 0.821 242 E CB -0.085 29.829 29.700 0.357 0.000 0.750 242 E HN 0.361 nan 8.360 nan 0.000 0.477 243 L N 0.253 121.581 121.223 0.175 0.000 2.418 243 L HA 0.086 4.374 4.340 -0.087 0.000 0.218 243 L C 1.260 178.235 176.870 0.176 0.000 1.125 243 L CA 0.050 54.979 54.840 0.149 0.000 0.835 243 L CB -0.218 41.770 42.059 -0.119 0.000 0.953 243 L HN -0.000 nan 8.230 nan 0.000 0.454 244 G N 0.097 108.947 108.800 0.084 0.000 2.305 244 G HA2 0.293 4.201 3.960 -0.087 0.000 0.281 244 G HA3 0.293 4.201 3.960 -0.087 0.000 0.281 244 G C 0.840 175.697 174.900 -0.072 0.000 1.085 244 G CA 0.624 45.733 45.100 0.015 0.000 1.211 244 G HN 0.453 nan 8.290 nan 0.000 0.421 245 G N 1.035 109.693 108.800 -0.238 0.000 2.507 245 G HA2 -0.094 3.813 3.960 -0.087 0.000 0.205 245 G HA3 -0.094 3.813 3.960 -0.087 0.000 0.205 245 G C -0.198 174.155 174.900 -0.910 0.000 0.996 245 G CA -0.716 44.102 45.100 -0.471 0.000 0.776 245 G HN 0.543 nan 8.290 nan 0.000 0.532 246 F N 1.820 121.401 119.950 -0.616 0.000 2.499 246 F HA 0.663 5.145 4.527 -0.074 0.000 0.333 246 F C 0.161 175.631 175.800 -0.550 0.000 1.138 246 F CA -0.855 56.860 58.000 -0.476 0.000 0.945 246 F CB 1.579 40.424 39.000 -0.258 0.000 1.181 246 F HN 0.119 nan 8.300 nan 0.000 0.435 247 H N 0.877 120.007 119.070 0.101 0.000 2.622 247 H HA 0.911 5.416 4.556 -0.085 0.000 0.363 247 H C 0.385 175.733 175.328 0.033 0.000 1.151 247 H CA -0.919 55.157 56.048 0.046 0.000 1.184 247 H CB 2.003 31.771 29.762 0.009 0.000 1.643 247 H HN 0.857 nan 8.280 nan 0.000 0.531 248 G N 0.567 109.439 108.800 0.120 0.000 2.302 248 G HA2 -0.123 3.784 3.960 -0.087 0.000 0.264 248 G HA3 -0.123 3.784 3.960 -0.087 0.000 0.264 248 G C 0.116 175.015 174.900 -0.002 0.000 1.335 248 G CA -0.258 44.872 45.100 0.049 0.000 0.982 248 G HN 0.596 nan 8.290 nan 0.000 0.473 249 K N 0.045 120.421 120.400 -0.040 0.000 2.021 249 K HA -0.010 4.258 4.320 -0.087 0.000 0.205 249 K C 2.322 178.833 176.600 -0.149 0.000 1.047 249 K CA 1.703 57.937 56.287 -0.088 0.000 0.943 249 K CB -0.365 32.073 32.500 -0.103 0.000 0.725 249 K HN 0.385 nan 8.250 nan 0.000 0.439 250 N N 1.256 119.855 118.700 -0.168 0.000 2.223 250 N HA -0.126 4.561 4.740 -0.087 0.000 0.185 250 N C 1.652 177.059 175.510 -0.173 0.000 1.016 250 N CA 1.226 54.133 53.050 -0.238 0.000 0.863 250 N CB -0.352 38.021 38.487 -0.190 0.000 0.983 250 N HN 0.281 nan 8.380 nan 0.000 0.429 251 A N 1.137 123.896 122.820 -0.103 0.000 1.917 251 A HA -0.227 4.041 4.320 -0.087 0.000 0.219 251 A C 2.026 179.571 177.584 -0.065 0.000 1.182 251 A CA 1.695 53.687 52.037 -0.075 0.000 0.633 251 A CB -0.531 18.466 19.000 -0.004 0.000 0.819 251 A HN 0.351 nan 8.150 nan 0.000 0.448 252 E N -0.597 119.571 120.200 -0.054 0.000 2.216 252 E HA 0.017 4.315 4.350 -0.087 0.000 0.192 252 E C 1.909 178.502 176.600 -0.011 0.000 0.988 252 E CA 0.411 56.797 56.400 -0.023 0.000 0.834 252 E CB -0.136 29.552 29.700 -0.021 0.000 0.772 252 E HN 0.652 nan 8.360 nan 0.000 0.479 253 L N 0.005 121.173 121.223 -0.091 0.000 1.988 253 L HA -0.172 4.116 4.340 -0.087 0.000 0.207 253 L C 2.556 179.552 176.870 0.211 0.000 1.071 253 L CA 0.894 55.672 54.840 -0.103 0.000 0.744 253 L CB -0.366 41.353 42.059 -0.567 0.000 0.893 253 L HN 0.225 nan 8.230 nan 0.000 0.433 254 M N -0.325 119.347 119.600 0.121 0.000 2.108 254 M HA -0.222 4.205 4.480 -0.087 0.000 0.261 254 M C 2.490 178.894 176.300 0.174 0.000 1.066 254 M CA 1.692 57.124 55.300 0.220 0.000 1.107 254 M CB -0.392 32.120 32.600 -0.146 0.000 1.356 254 M HN 0.093 nan 8.290 nan 0.000 0.406 255 S N -0.726 115.010 115.700 0.060 0.000 2.419 255 S HA -0.104 4.313 4.470 -0.087 0.000 0.233 255 S C 1.922 176.623 174.600 0.168 0.000 1.016 255 S CA 1.428 59.681 58.200 0.089 0.000 0.974 255 S CB -0.452 62.771 63.200 0.039 0.000 0.786 255 S HN 0.775 nan 8.310 nan 0.000 0.492 256 S N 0.745 116.574 115.700 0.214 0.000 2.461 256 S HA 0.018 4.435 4.470 -0.087 0.000 0.228 256 S C 1.740 176.457 174.600 0.195 0.000 1.005 256 S CA 0.553 58.884 58.200 0.219 0.000 0.942 256 S CB -0.480 62.885 63.200 0.274 0.000 0.776 256 S HN 0.386 nan 8.310 nan 0.000 0.514 257 L N 2.612 123.961 121.223 0.210 0.000 2.042 257 L HA -0.032 4.256 4.340 -0.087 0.000 0.210 257 L C 2.544 179.371 176.870 -0.071 0.000 1.076 257 L CA 2.056 56.823 54.840 -0.122 0.000 0.749 257 L CB -0.645 41.279 42.059 -0.224 0.000 0.893 257 L HN 0.454 nan 8.230 nan 0.000 0.432 258 V N -3.629 116.324 119.914 0.066 0.000 2.992 258 V HA 0.434 4.502 4.120 -0.087 0.000 0.250 258 V C 1.171 177.280 176.094 0.026 0.000 1.090 258 V CA 0.368 62.677 62.300 0.015 0.000 1.101 258 V CB -1.060 30.796 31.823 0.055 0.000 0.743 258 V HN 0.342 nan 8.190 nan 0.000 0.468 259 A N 0.000 122.859 122.820 0.065 0.000 2.254 259 A HA 0.000 4.268 4.320 -0.087 0.000 0.244 259 A CA 0.000 52.069 52.037 0.053 0.000 0.836 259 A CB 0.000 19.040 19.000 0.066 0.000 0.831 259 A HN 0.000 nan 8.150 nan 0.000 0.486