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 1ya7_1_E DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.316 177.584 -0.446 0.000 1.274 7 A CA 0.000 51.819 52.037 -0.364 0.000 0.836 7 A CB 0.000 18.703 19.000 -0.495 0.000 0.831 8 Y N 0.934 121.218 120.300 -0.026 0.000 2.467 8 Y HA 0.162 4.712 4.550 0.000 0.000 0.250 8 Y C 1.287 177.208 175.900 0.036 0.000 1.155 8 Y CA 0.427 58.543 58.100 0.028 0.000 1.249 8 Y CB 0.697 39.212 38.460 0.092 0.000 1.146 8 Y HN 0.448 nan 8.280 nan 0.000 0.524 9 D N -1.059 119.381 120.400 0.067 0.000 2.525 9 D HA 0.086 4.726 4.640 0.000 0.000 0.229 9 D C 1.273 177.611 176.300 0.063 0.000 1.202 9 D CA 0.075 54.093 54.000 0.031 0.000 0.828 9 D CB 0.187 40.945 40.800 -0.069 0.000 1.008 9 D HN 0.063 nan 8.370 nan 0.000 0.493 10 R N 0.066 120.592 120.500 0.045 0.000 2.344 10 R HA 0.445 4.785 4.340 0.000 0.000 0.209 10 R C 0.133 176.447 176.300 0.023 0.000 0.886 10 R CA 0.118 56.243 56.100 0.041 0.000 1.040 10 R CB 1.044 31.352 30.300 0.013 0.000 1.114 10 R HN 0.214 nan 8.270 nan 0.000 0.547 11 A N 0.601 123.427 122.820 0.010 0.000 2.398 11 A HA 0.379 4.699 4.320 0.000 0.000 0.301 11 A C 0.528 178.089 177.584 -0.037 0.000 1.041 11 A CA -0.592 51.439 52.037 -0.009 0.000 0.711 11 A CB 1.147 20.141 19.000 -0.009 0.000 1.240 11 A HN 0.036 nan 8.150 nan 0.000 0.420 12 I N 2.417 122.956 120.570 -0.052 0.000 2.423 12 I HA -0.163 4.008 4.170 0.000 0.000 0.254 12 I C 2.135 178.160 176.117 -0.153 0.000 1.151 12 I CA 2.699 63.944 61.300 -0.092 0.000 1.421 12 I CB 0.119 38.081 38.000 -0.064 0.000 1.079 12 I HN 0.702 nan 8.210 nan 0.000 0.431 13 T N -2.757 111.723 114.554 -0.122 0.000 3.188 13 T HA 0.250 4.601 4.350 0.000 0.000 0.250 13 T C 0.401 175.021 174.700 -0.134 0.000 1.077 13 T CA -0.179 61.832 62.100 -0.149 0.000 0.967 13 T CB -0.638 68.176 68.868 -0.089 0.000 1.006 13 T HN -0.041 nan 8.240 nan 0.000 0.552 14 V N 2.282 122.125 119.914 -0.119 0.000 2.350 14 V HA 0.443 4.563 4.120 0.000 0.000 0.285 14 V C -0.557 175.513 176.094 -0.041 0.000 1.014 14 V CA -1.246 61.052 62.300 -0.002 0.000 0.831 14 V CB 0.473 32.344 31.823 0.080 0.000 1.000 14 V HN 0.339 nan 8.190 nan 0.000 0.433 15 F N 3.360 123.337 119.950 0.044 0.000 2.484 15 F HA 0.309 4.836 4.527 0.000 0.000 0.360 15 F C 1.326 177.139 175.800 0.023 0.000 1.101 15 F CA 0.291 58.296 58.000 0.008 0.000 1.251 15 F CB 1.167 40.149 39.000 -0.030 0.000 1.132 15 F HN 0.603 nan 8.300 nan 0.000 0.570 16 S N 3.499 119.303 115.700 0.174 0.000 2.614 16 S HA 0.254 4.724 4.470 0.000 0.000 0.265 16 S C -1.857 172.620 174.600 -0.205 0.000 1.303 16 S CA -1.098 57.030 58.200 -0.119 0.000 1.000 16 S CB 1.080 64.381 63.200 0.169 0.000 0.935 16 S HN 0.402 nan 8.310 nan 0.000 0.551 17 P HA -0.049 nan 4.420 nan 0.000 0.218 17 P C 0.225 177.452 177.300 -0.120 0.000 1.146 17 P CA 1.127 64.079 63.100 -0.248 0.000 0.813 17 P CB -0.062 31.477 31.700 -0.270 0.000 0.778 18 D N -1.875 118.478 120.400 -0.078 0.000 2.328 18 D HA 0.185 4.826 4.640 0.000 0.000 0.226 18 D C 1.287 177.567 176.300 -0.034 0.000 1.066 18 D CA 0.578 54.555 54.000 -0.038 0.000 0.861 18 D CB -0.560 40.240 40.800 -0.000 0.000 0.912 18 D HN 0.080 nan 8.370 nan 0.000 0.521 19 G N 1.330 110.123 108.800 -0.012 0.000 2.182 19 G HA2 -0.317 3.644 3.960 0.000 0.000 0.248 19 G HA3 -0.317 3.644 3.960 0.000 0.000 0.248 19 G C 0.182 175.171 174.900 0.149 0.000 1.042 19 G CA -0.323 44.804 45.100 0.044 0.000 0.775 19 G HN 0.287 nan 8.290 nan 0.000 0.501 20 R N -0.984 119.544 120.500 0.047 0.000 2.664 20 R HA 0.679 5.019 4.340 0.000 0.000 0.286 20 R C 0.195 176.338 176.300 -0.260 0.000 0.967 20 R CA -0.897 55.072 56.100 -0.217 0.000 0.933 20 R CB 1.282 31.210 30.300 -0.620 0.000 1.146 20 R HN 0.158 nan 8.270 nan 0.000 0.468 21 L N 3.827 124.830 121.223 -0.367 0.000 2.417 21 L HA 0.253 4.593 4.340 0.000 0.000 0.258 21 L C 0.315 176.969 176.870 -0.360 0.000 1.088 21 L CA -0.269 54.360 54.840 -0.352 0.000 0.975 21 L CB 0.276 42.125 42.059 -0.349 0.000 1.341 21 L HN 0.696 nan 8.230 nan 0.000 0.431 22 F N 0.022 119.816 119.950 -0.259 0.000 2.202 22 F HA -0.199 4.328 4.527 0.000 0.000 0.301 22 F C 2.445 177.801 175.800 -0.739 0.000 1.082 22 F CA 1.144 58.849 58.000 -0.491 0.000 1.313 22 F CB -0.049 38.633 39.000 -0.530 0.000 1.024 22 F HN 0.520 nan 8.300 nan 0.000 0.495 23 Q N -0.088 119.542 119.800 -0.283 0.000 2.226 23 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 23 Q C 2.524 178.479 176.000 -0.075 0.000 0.975 23 Q CA 1.115 56.818 55.803 -0.166 0.000 0.866 23 Q CB -0.503 28.200 28.738 -0.059 0.000 0.915 23 Q HN 0.334 nan 8.270 nan 0.000 0.440 24 V N 0.662 120.509 119.914 -0.112 0.000 2.346 24 V HA -0.180 3.940 4.120 0.000 0.000 0.244 24 V C 2.049 178.132 176.094 -0.018 0.000 1.037 24 V CA 1.401 63.671 62.300 -0.051 0.000 1.029 24 V CB -0.439 31.338 31.823 -0.076 0.000 0.663 24 V HN 0.321 nan 8.190 nan 0.000 0.454 25 E N -0.487 119.668 120.200 -0.076 0.000 2.097 25 E HA -0.245 4.105 4.350 0.000 0.000 0.196 25 E C 2.139 178.862 176.600 0.205 0.000 1.000 25 E CA 1.937 58.347 56.400 0.017 0.000 0.804 25 E CB -0.284 29.390 29.700 -0.042 0.000 0.740 25 E HN 0.735 nan 8.360 nan 0.000 0.454 26 Y N 0.131 120.485 120.300 0.089 0.000 2.242 26 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 26 Y C 2.585 178.516 175.900 0.051 0.000 1.137 26 Y CA -0.055 58.091 58.100 0.077 0.000 1.181 26 Y CB -0.095 38.414 38.460 0.082 0.000 0.989 26 Y HN 0.105 nan 8.280 nan 0.000 0.527 27 A N 0.913 123.851 122.820 0.196 0.000 1.933 27 A HA -0.207 4.114 4.320 0.000 0.000 0.218 27 A C 2.173 179.817 177.584 0.101 0.000 1.175 27 A CA 1.284 53.395 52.037 0.123 0.000 0.628 27 A CB -0.536 18.521 19.000 0.094 0.000 0.814 27 A HN 0.381 nan 8.150 nan 0.000 0.444 28 R N -0.384 120.176 120.500 0.101 0.000 2.091 28 R HA -0.144 4.196 4.340 0.000 0.000 0.238 28 R C 1.883 178.228 176.300 0.075 0.000 1.136 28 R CA 1.413 57.561 56.100 0.079 0.000 0.959 28 R CB -0.427 29.918 30.300 0.076 0.000 0.856 28 R HN 0.518 nan 8.270 nan 0.000 0.437 29 E N 0.575 120.833 120.200 0.096 0.000 2.160 29 E HA -0.156 4.194 4.350 0.000 0.000 0.195 29 E C 1.928 178.554 176.600 0.044 0.000 0.991 29 E CA 1.236 57.677 56.400 0.069 0.000 0.810 29 E CB -0.141 29.600 29.700 0.068 0.000 0.742 29 E HN 0.354 nan 8.360 nan 0.000 0.466 30 A N 0.850 123.700 122.820 0.050 0.000 1.930 30 A HA -0.109 4.212 4.320 0.000 0.000 0.217 30 A C 2.583 180.183 177.584 0.027 0.000 1.175 30 A CA 1.150 53.208 52.037 0.035 0.000 0.627 30 A CB -0.499 18.528 19.000 0.044 0.000 0.815 30 A HN 0.136 nan 8.150 nan 0.000 0.443 31 V N 0.405 120.339 119.914 0.033 0.000 2.407 31 V HA -0.264 3.856 4.120 0.000 0.000 0.248 31 V C 2.199 178.299 176.094 0.010 0.000 1.055 31 V CA 2.221 64.534 62.300 0.020 0.000 1.049 31 V CB -0.716 31.122 31.823 0.024 0.000 0.662 31 V HN 0.547 nan 8.190 nan 0.000 0.455 32 K N 0.114 120.523 120.400 0.015 0.000 2.442 32 K HA -0.108 4.212 4.320 0.000 0.000 0.198 32 K C 1.758 178.358 176.600 0.001 0.000 1.044 32 K CA 0.813 57.105 56.287 0.008 0.000 0.948 32 K CB -0.112 32.397 32.500 0.015 0.000 0.762 32 K HN 0.490 nan 8.250 nan 0.000 0.472 33 K N 0.363 120.764 120.400 0.002 0.000 2.367 33 K HA 0.062 4.382 4.320 0.000 0.000 0.194 33 K C 0.957 177.552 176.600 -0.008 0.000 1.027 33 K CA -0.106 56.179 56.287 -0.003 0.000 1.075 33 K CB 0.780 33.279 32.500 -0.001 0.000 0.845 33 K HN 0.066 nan 8.250 nan 0.000 0.529 34 G N 1.087 109.881 108.800 -0.010 0.000 2.539 34 G HA2 0.108 4.068 3.960 0.000 0.000 0.258 34 G HA3 0.108 4.068 3.960 0.000 0.000 0.258 34 G C -0.193 174.693 174.900 -0.024 0.000 1.202 34 G CA -0.515 44.574 45.100 -0.017 0.000 0.851 34 G HN 0.022 nan 8.290 nan 0.000 0.556 35 S N -0.432 115.252 115.700 -0.028 0.000 2.559 35 S HA 0.125 4.595 4.470 0.000 0.000 0.282 35 S C 0.812 175.387 174.600 -0.042 0.000 1.336 35 S CA -0.011 58.169 58.200 -0.034 0.000 1.037 35 S CB 0.520 63.698 63.200 -0.037 0.000 0.853 35 S HN 0.659 nan 8.310 nan 0.000 0.523 36 T N 2.407 116.933 114.554 -0.047 0.000 2.884 36 T HA 0.556 4.906 4.350 0.000 0.000 0.298 36 T C 0.134 174.794 174.700 -0.066 0.000 0.998 36 T CA -0.243 61.824 62.100 -0.055 0.000 1.124 36 T CB 0.787 69.621 68.868 -0.057 0.000 0.931 36 T HN 0.784 nan 8.240 nan 0.000 0.531 37 A N 2.727 125.504 122.820 -0.072 0.000 2.475 37 A HA 0.845 5.165 4.320 0.000 0.000 0.301 37 A C -1.221 176.312 177.584 -0.085 0.000 1.059 37 A CA -0.947 51.042 52.037 -0.080 0.000 0.710 37 A CB 1.149 20.100 19.000 -0.082 0.000 1.288 37 A HN 0.818 nan 8.150 nan 0.000 0.408 38 L N -0.965 120.207 121.223 -0.086 0.000 2.415 38 L HA 1.061 5.401 4.340 0.000 0.000 0.256 38 L C -0.089 176.740 176.870 -0.068 0.000 1.010 38 L CA -0.375 54.413 54.840 -0.087 0.000 0.826 38 L CB 1.727 43.735 42.059 -0.085 0.000 1.405 38 L HN 1.081 nan 8.230 nan 0.000 0.410 39 G N 1.234 109.995 108.800 -0.065 0.000 2.574 39 G HA2 0.780 4.740 3.960 0.000 0.000 0.299 39 G HA3 0.780 4.740 3.960 0.000 0.000 0.299 39 G C -1.331 173.554 174.900 -0.024 0.000 1.298 39 G CA -0.645 44.443 45.100 -0.020 0.000 0.952 39 G HN 1.156 nan 8.290 nan 0.000 0.477 40 M N 0.101 119.730 119.600 0.047 0.000 2.413 40 M HA 0.619 5.099 4.480 0.000 0.000 0.287 40 M C -1.644 174.766 176.300 0.183 0.000 1.186 40 M CA -0.894 54.446 55.300 0.066 0.000 0.927 40 M CB 2.326 34.994 32.600 0.114 0.000 1.715 40 M HN 0.269 nan 8.290 nan 0.000 0.478 41 K N 2.931 123.418 120.400 0.145 0.000 2.249 41 K HA 0.643 4.964 4.320 0.000 0.000 0.280 41 K C -1.056 175.728 176.600 0.307 0.000 1.033 41 K CA -0.119 56.243 56.287 0.125 0.000 0.946 41 K CB 0.804 33.339 32.500 0.058 0.000 1.005 41 K HN 0.558 nan 8.250 nan 0.000 0.469 42 F N -0.516 119.505 119.950 0.119 0.000 2.764 42 F HA 0.686 5.214 4.527 0.000 0.000 0.347 42 F C -0.588 175.246 175.800 0.055 0.000 1.151 42 F CA -1.766 56.289 58.000 0.090 0.000 1.021 42 F CB 0.308 39.354 39.000 0.077 0.000 1.438 42 F HN 0.381 nan 8.300 nan 0.000 0.516 43 A N 1.241 124.235 122.820 0.290 0.000 2.537 43 A HA 0.190 4.510 4.320 0.000 0.000 0.260 43 A C 0.220 177.798 177.584 -0.011 0.000 1.082 43 A CA 0.401 52.510 52.037 0.120 0.000 0.765 43 A CB -1.928 17.169 19.000 0.162 0.000 1.019 43 A HN 0.958 nan 8.150 nan 0.000 0.507 44 N N 0.368 119.008 118.700 -0.101 0.000 2.710 44 N HA -0.181 4.559 4.740 0.000 0.000 0.249 44 N C 0.277 175.593 175.510 -0.322 0.000 1.059 44 N CA 0.974 53.937 53.050 -0.145 0.000 0.720 44 N CB -0.962 37.496 38.487 -0.047 0.000 0.983 44 N HN 1.276 nan 8.380 nan 0.000 0.544 45 G N -1.756 106.631 108.800 -0.688 0.000 2.559 45 G HA2 0.663 4.623 3.960 0.000 0.000 0.291 45 G HA3 0.663 4.623 3.960 0.000 0.000 0.291 45 G C -1.821 172.370 174.900 -1.182 0.000 1.424 45 G CA -0.146 44.262 45.100 -1.152 0.000 0.786 45 G HN 0.404 nan 8.290 nan 0.000 0.485 46 V N -0.146 119.322 119.914 -0.744 0.000 2.969 46 V HA 0.794 4.914 4.120 0.000 0.000 0.304 46 V C -1.464 174.772 176.094 0.238 0.000 1.192 46 V CA -0.605 61.592 62.300 -0.172 0.000 0.962 46 V CB 1.839 33.623 31.823 -0.065 0.000 1.045 46 V HN 1.458 nan 8.190 nan 0.000 0.428 47 L N 4.593 126.031 121.223 0.359 0.000 2.309 47 L HA 0.870 5.211 4.340 0.000 0.000 0.261 47 L C -1.435 175.521 176.870 0.143 0.000 1.021 47 L CA -0.691 54.316 54.840 0.279 0.000 0.823 47 L CB 2.026 44.203 42.059 0.196 0.000 1.366 47 L HN 0.554 nan 8.230 nan 0.000 0.423 48 L N 2.106 123.377 121.223 0.081 0.000 2.381 48 L HA 0.678 5.018 4.340 0.000 0.000 0.268 48 L C -0.907 175.910 176.870 -0.089 0.000 0.997 48 L CA -0.478 54.362 54.840 0.000 0.000 0.818 48 L CB 2.198 44.258 42.059 0.002 0.000 1.310 48 L HN 0.603 nan 8.230 nan 0.000 0.416 49 I N 1.304 121.813 120.570 -0.102 0.000 2.582 49 I HA 0.394 4.564 4.170 0.000 0.000 0.292 49 I C -0.578 175.474 176.117 -0.108 0.000 1.066 49 I CA -0.381 60.837 61.300 -0.136 0.000 1.053 49 I CB 2.354 40.257 38.000 -0.161 0.000 1.241 49 I HN 0.447 nan 8.210 nan 0.000 0.421 50 S N 3.530 119.168 115.700 -0.104 0.000 2.647 50 S HA 0.259 4.729 4.470 0.000 0.000 0.300 50 S C -1.020 173.535 174.600 -0.075 0.000 1.129 50 S CA -0.626 57.522 58.200 -0.086 0.000 1.029 50 S CB 1.130 64.281 63.200 -0.081 0.000 1.007 50 S HN 0.611 nan 8.310 nan 0.000 0.484 51 D N 3.388 123.747 120.400 -0.068 0.000 2.450 51 D HA 0.083 4.723 4.640 0.000 0.000 0.247 51 D C -0.278 175.995 176.300 -0.046 0.000 1.162 51 D CA 0.565 54.531 54.000 -0.056 0.000 0.879 51 D CB 0.528 41.295 40.800 -0.054 0.000 1.163 51 D HN 0.379 nan 8.370 nan 0.000 0.472 52 K N 3.913 124.290 120.400 -0.039 0.000 2.250 52 K HA 0.131 4.451 4.320 0.000 0.000 0.280 52 K C 0.006 176.591 176.600 -0.025 0.000 1.098 52 K CA -0.459 55.809 56.287 -0.030 0.000 0.916 52 K CB 0.736 33.221 32.500 -0.025 0.000 1.209 52 K HN 0.229 nan 8.250 nan 0.000 0.461 53 K N 2.678 123.064 120.400 -0.024 0.000 2.054 53 K HA 0.064 4.384 4.320 0.000 0.000 0.242 53 K C 0.021 176.612 176.600 -0.016 0.000 1.157 53 K CA -0.189 56.086 56.287 -0.020 0.000 1.079 53 K CB 0.273 32.762 32.500 -0.020 0.000 1.331 53 K HN 0.262 nan 8.250 nan 0.000 0.317 54 V N 3.024 122.930 119.914 -0.013 0.000 2.814 54 V HA -0.095 4.025 4.120 0.000 0.000 0.307 54 V C 1.200 177.288 176.094 -0.009 0.000 1.089 54 V CA 0.867 63.161 62.300 -0.010 0.000 1.212 54 V CB 0.639 32.457 31.823 -0.008 0.000 0.912 54 V HN 0.723 nan 8.190 nan 0.000 0.497 55 R N 2.137 122.633 120.500 -0.008 0.000 2.518 55 R HA 0.329 4.669 4.340 0.000 0.000 0.419 55 R C -0.397 175.900 176.300 -0.005 0.000 0.902 55 R CA 0.302 56.398 56.100 -0.007 0.000 1.146 55 R CB 0.896 31.191 30.300 -0.007 0.000 1.652 55 R HN 0.719 nan 8.270 nan 0.000 0.555 56 S N -0.150 115.547 115.700 -0.005 0.000 2.858 56 S HA -0.010 4.460 4.470 0.000 0.000 0.286 56 S C 0.371 174.970 174.600 -0.003 0.000 0.807 56 S CA -0.522 57.676 58.200 -0.004 0.000 0.800 56 S CB 0.401 63.599 63.200 -0.003 0.000 1.005 56 S HN 0.424 nan 8.310 nan 0.000 0.520 57 R N 3.876 124.374 120.500 -0.002 0.000 2.328 57 R HA 0.149 4.489 4.340 0.000 0.000 0.207 57 R C 1.172 177.471 176.300 -0.001 0.000 1.056 57 R CA 1.081 57.180 56.100 -0.001 0.000 1.016 57 R CB -0.484 29.816 30.300 -0.001 0.000 0.872 57 R HN 0.613 nan 8.270 nan 0.000 0.471 58 L N 0.816 122.038 121.223 -0.002 0.000 2.554 58 L HA 0.208 4.548 4.340 0.000 0.000 0.226 58 L C 0.876 177.745 176.870 -0.002 0.000 1.137 58 L CA 0.124 54.963 54.840 -0.002 0.000 0.863 58 L CB -0.029 42.029 42.059 -0.002 0.000 0.985 58 L HN 0.151 nan 8.230 nan 0.000 0.451 59 I N 0.237 120.805 120.570 -0.002 0.000 2.428 59 I HA 0.050 4.220 4.170 0.000 0.000 0.289 59 I C 0.508 176.623 176.117 -0.003 0.000 1.019 59 I CA -0.394 60.905 61.300 -0.003 0.000 1.351 59 I CB 1.070 39.068 38.000 -0.004 0.000 1.412 59 I HN -0.013 nan 8.210 nan 0.000 0.513 60 E N 6.268 126.467 120.200 -0.003 0.000 2.220 60 E HA -0.010 4.340 4.350 0.000 0.000 0.272 60 E C 0.413 177.011 176.600 -0.003 0.000 1.099 60 E CA -0.136 56.263 56.400 -0.002 0.000 0.907 60 E CB 1.006 30.705 29.700 -0.002 0.000 1.022 60 E HN 0.486 nan 8.360 nan 0.000 0.428 61 Q N 2.443 122.241 119.800 -0.002 0.000 2.079 61 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 61 Q C 1.568 177.566 176.000 -0.004 0.000 0.974 61 Q CA 1.414 57.215 55.803 -0.003 0.000 0.840 61 Q CB -0.398 28.339 28.738 -0.001 0.000 0.898 61 Q HN 0.542 nan 8.270 nan 0.000 0.430 62 N N -0.120 118.579 118.700 -0.002 0.000 2.364 62 N HA -0.101 4.639 4.740 0.000 0.000 0.183 62 N C 1.409 176.916 175.510 -0.005 0.000 1.022 62 N CA 1.514 54.563 53.050 -0.001 0.000 0.883 62 N CB -0.197 38.290 38.487 0.001 0.000 0.965 62 N HN 0.202 nan 8.380 nan 0.000 0.438 63 S N 0.146 115.842 115.700 -0.006 0.000 2.470 63 S HA 0.239 4.709 4.470 0.000 0.000 0.222 63 S C 0.856 175.449 174.600 -0.012 0.000 1.024 63 S CA -0.552 57.643 58.200 -0.008 0.000 0.931 63 S CB -0.141 63.056 63.200 -0.006 0.000 0.791 63 S HN 0.335 nan 8.310 nan 0.000 0.513 64 I N 2.713 123.275 120.570 -0.013 0.000 2.421 64 I HA 0.296 4.466 4.170 0.000 0.000 0.291 64 I C -0.212 175.891 176.117 -0.023 0.000 1.089 64 I CA 0.257 61.547 61.300 -0.017 0.000 1.354 64 I CB 0.320 38.310 38.000 -0.016 0.000 1.413 64 I HN 0.104 nan 8.210 nan 0.000 0.513 65 E N 5.753 125.936 120.200 -0.029 0.000 2.216 65 E HA 0.229 4.580 4.350 0.000 0.000 0.260 65 E C -0.120 176.450 176.600 -0.050 0.000 0.880 65 E CA -0.660 55.717 56.400 -0.039 0.000 0.765 65 E CB 2.472 32.147 29.700 -0.041 0.000 1.174 65 E HN 0.431 nan 8.360 nan 0.000 0.417 66 K N 1.320 121.686 120.400 -0.057 0.000 2.116 66 K HA 0.159 4.479 4.320 0.000 0.000 0.203 66 K C 0.699 177.245 176.600 -0.091 0.000 1.052 66 K CA 0.596 56.842 56.287 -0.069 0.000 0.952 66 K CB 0.266 32.726 32.500 -0.066 0.000 0.729 66 K HN 0.454 nan 8.250 nan 0.000 0.446 67 I N 2.208 122.722 120.570 -0.094 0.000 2.416 67 I HA 0.045 4.216 4.170 0.000 0.000 0.288 67 I C -0.276 175.765 176.117 -0.127 0.000 1.051 67 I CA -0.199 61.028 61.300 -0.123 0.000 1.375 67 I CB 0.866 38.792 38.000 -0.123 0.000 1.407 67 I HN 0.106 nan 8.210 nan 0.000 0.516 68 Q N 7.100 126.810 119.800 -0.151 0.000 2.304 68 Q HA 0.474 4.814 4.340 0.000 0.000 0.270 68 Q C -0.836 175.071 176.000 -0.154 0.000 1.035 68 Q CA -0.773 54.954 55.803 -0.128 0.000 0.781 68 Q CB 2.951 31.630 28.738 -0.098 0.000 1.261 68 Q HN 0.588 nan 8.270 nan 0.000 0.444 69 L N 3.550 124.685 121.223 -0.146 0.000 2.410 69 L HA 0.089 4.429 4.340 0.000 0.000 0.273 69 L C 1.244 178.082 176.870 -0.054 0.000 1.144 69 L CA -0.213 54.540 54.840 -0.144 0.000 0.863 69 L CB 0.324 42.313 42.059 -0.117 0.000 1.140 69 L HN 0.553 nan 8.230 nan 0.000 0.463 70 I N 1.173 121.739 120.570 -0.006 0.000 2.585 70 I HA 0.015 4.185 4.170 0.000 0.000 0.254 70 I C 0.774 176.927 176.117 0.060 0.000 1.129 70 I CA 1.034 62.370 61.300 0.059 0.000 1.455 70 I CB -0.882 37.207 38.000 0.147 0.000 1.111 70 I HN 0.722 nan 8.210 nan 0.000 0.433 71 D N -1.458 118.986 120.400 0.075 0.000 3.103 71 D HA 0.050 4.691 4.640 0.000 0.000 0.337 71 D C 0.167 176.492 176.300 0.042 0.000 1.356 71 D CA -0.401 53.639 54.000 0.066 0.000 0.951 71 D CB 0.243 41.109 40.800 0.110 0.000 1.438 71 D HN -0.294 nan 8.370 nan 0.000 0.562 72 D N -1.447 118.923 120.400 -0.050 0.000 2.350 72 D HA -0.024 4.616 4.640 0.000 0.000 0.216 72 D C 0.364 176.477 176.300 -0.312 0.000 0.968 72 D CA 1.091 54.942 54.000 -0.248 0.000 0.894 72 D CB -0.007 40.500 40.800 -0.489 0.000 0.909 72 D HN 0.369 nan 8.370 nan 0.000 0.520 73 Y N -0.971 119.465 120.300 0.228 0.000 2.527 73 Y HA 0.273 4.824 4.550 0.000 0.000 0.247 73 Y C 0.025 176.120 175.900 0.325 0.000 1.138 73 Y CA -0.315 57.910 58.100 0.208 0.000 1.228 73 Y CB 1.291 39.810 38.460 0.098 0.000 1.252 73 Y HN -0.324 nan 8.280 nan 0.000 0.531 74 V N 0.493 120.689 119.914 0.470 0.000 2.711 74 V HA 0.836 4.957 4.120 0.000 0.000 0.304 74 V C -0.547 175.661 176.094 0.191 0.000 1.097 74 V CA -1.080 61.454 62.300 0.391 0.000 0.906 74 V CB 1.354 33.347 31.823 0.283 0.000 1.015 74 V HN 0.101 nan 8.190 nan 0.000 0.427 75 A N 3.337 126.217 122.820 0.100 0.000 2.479 75 A HA 1.091 5.411 4.320 0.000 0.000 0.296 75 A C -0.559 176.982 177.584 -0.073 0.000 1.121 75 A CA -0.222 51.699 52.037 -0.193 0.000 0.743 75 A CB 2.159 20.725 19.000 -0.724 0.000 1.323 75 A HN 1.795 nan 8.150 nan 0.000 0.415 76 A N -0.306 122.402 122.820 -0.187 0.000 2.539 76 A HA 0.793 5.113 4.320 0.000 0.000 0.296 76 A C -0.695 176.735 177.584 -0.257 0.000 1.073 76 A CA -0.081 51.764 52.037 -0.320 0.000 0.700 76 A CB 1.320 19.955 19.000 -0.608 0.000 1.296 76 A HN 2.162 nan 8.150 nan 0.000 0.405 77 V N -0.839 118.923 119.914 -0.255 0.000 2.864 77 V HA 0.961 5.081 4.120 0.000 0.000 0.314 77 V C -0.062 175.914 176.094 -0.197 0.000 1.073 77 V CA -0.085 62.104 62.300 -0.185 0.000 0.956 77 V CB 1.256 32.999 31.823 -0.133 0.000 1.023 77 V HN 1.438 nan 8.190 nan 0.000 0.435 78 T N -0.490 113.977 114.554 -0.145 0.000 2.916 78 T HA 0.821 5.172 4.350 0.000 0.000 0.292 78 T C -0.415 174.237 174.700 -0.080 0.000 1.064 78 T CA -0.526 61.501 62.100 -0.122 0.000 1.011 78 T CB 1.837 70.637 68.868 -0.113 0.000 1.152 78 T HN 1.276 nan 8.240 nan 0.000 0.510 79 S N -0.482 115.183 115.700 -0.059 0.000 2.546 79 S HA 0.845 5.315 4.470 0.000 0.000 0.274 79 S C 0.126 174.715 174.600 -0.017 0.000 1.121 79 S CA 0.657 58.835 58.200 -0.038 0.000 0.887 79 S CB 0.900 64.078 63.200 -0.036 0.000 1.094 79 S HN 2.196 nan 8.310 nan 0.000 0.474 80 G N 2.413 111.208 108.800 -0.008 0.000 2.341 80 G HA2 -0.059 3.901 3.960 0.000 0.000 0.196 80 G HA3 -0.059 3.901 3.960 0.000 0.000 0.196 80 G C -1.291 173.615 174.900 0.010 0.000 1.231 80 G CA -0.557 44.548 45.100 0.008 0.000 1.155 80 G HN 0.992 nan 8.290 nan 0.000 0.529 81 L N 1.851 123.089 121.223 0.025 0.000 2.534 81 L HA 0.175 4.515 4.340 0.000 0.000 0.271 81 L C 2.266 179.151 176.870 0.024 0.000 1.178 81 L CA 0.132 54.988 54.840 0.027 0.000 0.907 81 L CB 0.853 42.937 42.059 0.041 0.000 1.164 81 L HN 0.700 nan 8.230 nan 0.000 0.482 82 V N 1.060 120.982 119.914 0.014 0.000 2.453 82 V HA -0.166 3.954 4.120 0.000 0.000 0.247 82 V C 2.260 178.363 176.094 0.014 0.000 1.048 82 V CA 1.456 63.760 62.300 0.007 0.000 1.049 82 V CB -0.884 30.938 31.823 -0.001 0.000 0.672 82 V HN 0.898 nan 8.190 nan 0.000 0.457 83 A N 0.842 123.676 122.820 0.024 0.000 1.873 83 A HA -0.201 4.119 4.320 0.000 0.000 0.215 83 A C 1.894 179.510 177.584 0.055 0.000 1.186 83 A CA 2.037 54.094 52.037 0.033 0.000 0.616 83 A CB -0.850 18.169 19.000 0.031 0.000 0.823 83 A HN 0.515 nan 8.150 nan 0.000 0.442 84 D N 0.178 120.623 120.400 0.076 0.000 2.103 84 D HA -0.131 4.509 4.640 0.000 0.000 0.190 84 D C 2.286 178.640 176.300 0.089 0.000 0.997 84 D CA 1.953 56.041 54.000 0.146 0.000 0.833 84 D CB -0.554 40.349 40.800 0.170 0.000 0.961 84 D HN 0.400 nan 8.370 nan 0.000 0.447 85 A N 0.686 123.527 122.820 0.035 0.000 1.903 85 A HA -0.308 4.012 4.320 0.000 0.000 0.219 85 A C 2.171 179.743 177.584 -0.021 0.000 1.191 85 A CA 2.317 54.343 52.037 -0.018 0.000 0.638 85 A CB -0.722 18.262 19.000 -0.027 0.000 0.823 85 A HN 0.196 nan 8.150 nan 0.000 0.451 86 R N -0.647 119.853 120.500 0.000 0.000 2.091 86 R HA -0.103 4.237 4.340 0.000 0.000 0.238 86 R C 2.010 178.322 176.300 0.020 0.000 1.136 86 R CA 1.812 57.914 56.100 0.004 0.000 0.959 86 R CB -0.455 29.851 30.300 0.010 0.000 0.856 86 R HN 0.334 nan 8.270 nan 0.000 0.437 87 V N 1.447 121.384 119.914 0.038 0.000 2.343 87 V HA -0.253 3.868 4.120 0.000 0.000 0.247 87 V C 2.380 178.490 176.094 0.025 0.000 1.051 87 V CA 1.680 64.015 62.300 0.059 0.000 1.036 87 V CB -0.336 31.555 31.823 0.114 0.000 0.654 87 V HN 0.345 nan 8.190 nan 0.000 0.451 88 L N -0.696 120.482 121.223 -0.075 0.000 2.046 88 L HA -0.160 4.181 4.340 0.000 0.000 0.208 88 L C 2.468 179.366 176.870 0.048 0.000 1.077 88 L CA 1.154 55.919 54.840 -0.125 0.000 0.747 88 L CB -0.693 41.204 42.059 -0.270 0.000 0.896 88 L HN 0.192 nan 8.230 nan 0.000 0.432 89 V N -0.137 119.790 119.914 0.021 0.000 2.343 89 V HA -0.300 3.820 4.120 0.000 0.000 0.247 89 V C 2.160 178.296 176.094 0.070 0.000 1.051 89 V CA 1.923 64.247 62.300 0.040 0.000 1.036 89 V CB -0.549 31.266 31.823 -0.014 0.000 0.654 89 V HN 0.453 nan 8.190 nan 0.000 0.451 90 D N -0.501 119.938 120.400 0.065 0.000 2.104 90 D HA -0.202 4.438 4.640 0.000 0.000 0.194 90 D C 1.916 178.262 176.300 0.078 0.000 0.994 90 D CA 1.479 55.515 54.000 0.060 0.000 0.830 90 D CB -0.391 40.446 40.800 0.062 0.000 0.959 90 D HN 0.457 nan 8.370 nan 0.000 0.452 91 F N 1.812 121.749 119.950 -0.021 0.000 2.069 91 F HA -0.246 4.281 4.527 0.000 0.000 0.298 91 F C 2.323 178.117 175.800 -0.009 0.000 1.113 91 F CA 2.010 59.995 58.000 -0.026 0.000 1.214 91 F CB -0.251 38.708 39.000 -0.068 0.000 0.978 91 F HN -0.049 nan 8.300 nan 0.000 0.474 92 A N 0.491 123.453 122.820 0.236 0.000 1.908 92 A HA -0.234 4.087 4.320 0.000 0.000 0.218 92 A C 2.284 179.886 177.584 0.031 0.000 1.181 92 A CA 1.979 54.111 52.037 0.159 0.000 0.627 92 A CB -0.796 18.393 19.000 0.315 0.000 0.818 92 A HN 0.502 nan 8.150 nan 0.000 0.445 93 R N -0.581 119.935 120.500 0.026 0.000 2.073 93 R HA -0.078 4.262 4.340 0.000 0.000 0.234 93 R C 2.008 178.274 176.300 -0.056 0.000 1.134 93 R CA 1.494 57.592 56.100 -0.002 0.000 0.952 93 R CB -0.416 29.887 30.300 0.005 0.000 0.850 93 R HN 0.482 nan 8.270 nan 0.000 0.433 94 I N 0.217 120.720 120.570 -0.111 0.000 2.179 94 I HA -0.240 3.930 4.170 0.000 0.000 0.242 94 I C 2.449 178.445 176.117 -0.203 0.000 1.088 94 I CA 1.344 62.551 61.300 -0.154 0.000 1.357 94 I CB -1.310 36.572 38.000 -0.196 0.000 1.051 94 I HN 0.149 nan 8.210 nan 0.000 0.409 95 S N 0.561 116.069 115.700 -0.320 0.000 2.382 95 S HA -0.114 4.356 4.470 0.000 0.000 0.228 95 S C 2.214 176.736 174.600 -0.131 0.000 1.027 95 S CA 1.376 59.395 58.200 -0.303 0.000 0.991 95 S CB -0.135 62.804 63.200 -0.436 0.000 0.823 95 S HN 0.488 nan 8.310 nan 0.000 0.469 96 A N 1.289 124.062 122.820 -0.078 0.000 1.858 96 A HA -0.113 4.207 4.320 0.000 0.000 0.216 96 A C 2.216 179.796 177.584 -0.006 0.000 1.190 96 A CA 1.527 53.552 52.037 -0.019 0.000 0.617 96 A CB -0.796 18.216 19.000 0.019 0.000 0.827 96 A HN 0.531 nan 8.150 nan 0.000 0.443 97 Q N -0.099 119.689 119.800 -0.020 0.000 2.096 97 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 97 Q C 2.171 178.155 176.000 -0.027 0.000 0.982 97 Q CA 1.936 57.730 55.803 -0.015 0.000 0.850 97 Q CB -0.616 28.108 28.738 -0.023 0.000 0.901 97 Q HN 0.838 nan 8.270 nan 0.000 0.422 98 Q N 0.384 120.152 119.800 -0.054 0.000 2.096 98 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 98 Q C 2.064 178.042 176.000 -0.036 0.000 0.982 98 Q CA 1.508 57.275 55.803 -0.060 0.000 0.850 98 Q CB -0.160 28.526 28.738 -0.087 0.000 0.901 98 Q HN 0.486 nan 8.270 nan 0.000 0.422 99 E N 1.048 121.254 120.200 0.010 0.000 2.077 99 E HA -0.184 4.166 4.350 0.000 0.000 0.193 99 E C 1.709 178.383 176.600 0.124 0.000 0.989 99 E CA 0.937 57.403 56.400 0.110 0.000 0.800 99 E CB 0.192 29.967 29.700 0.125 0.000 0.746 99 E HN 0.189 nan 8.360 nan 0.000 0.452 100 K N 0.028 120.468 120.400 0.067 0.000 2.148 100 K HA -0.078 4.242 4.320 0.000 0.000 0.204 100 K C 2.130 178.746 176.600 0.027 0.000 1.050 100 K CA 0.962 57.287 56.287 0.063 0.000 0.942 100 K CB 0.100 32.631 32.500 0.051 0.000 0.724 100 K HN 0.082 nan 8.250 nan 0.000 0.446 101 V N 1.222 121.129 119.914 -0.012 0.000 2.358 101 V HA -0.219 3.901 4.120 0.000 0.000 0.246 101 V C 2.144 178.183 176.094 -0.091 0.000 1.047 101 V CA 1.972 64.247 62.300 -0.042 0.000 1.035 101 V CB -0.448 31.345 31.823 -0.049 0.000 0.658 101 V HN 0.370 nan 8.190 nan 0.000 0.452 102 T N -0.898 113.555 114.554 -0.170 0.000 2.737 102 T HA -0.148 4.202 4.350 0.000 0.000 0.265 102 T C 1.583 176.019 174.700 -0.439 0.000 1.038 102 T CA 1.894 63.759 62.100 -0.391 0.000 1.144 102 T CB -0.251 68.233 68.868 -0.640 0.000 0.866 102 T HN 0.540 nan 8.240 nan 0.000 0.434 103 Y N -0.197 120.094 120.300 -0.016 0.000 2.442 103 Y HA 0.433 4.983 4.550 0.000 0.000 0.250 103 Y C 2.036 177.928 175.900 -0.013 0.000 1.113 103 Y CA -0.112 57.978 58.100 -0.016 0.000 1.273 103 Y CB 0.197 38.645 38.460 -0.019 0.000 1.138 103 Y HN 0.339 nan 8.280 nan 0.000 0.522 104 G N 0.309 109.174 108.800 0.108 0.000 2.241 104 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 104 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 104 G C 0.339 175.279 174.900 0.068 0.000 0.998 104 G CA 0.345 45.485 45.100 0.068 0.000 0.621 104 G HN 0.669 nan 8.290 nan 0.000 0.519 105 S N -1.467 114.288 115.700 0.092 0.000 2.643 105 S HA 0.705 5.175 4.470 0.000 0.000 0.270 105 S C -1.057 173.573 174.600 0.051 0.000 1.166 105 S CA -0.551 57.679 58.200 0.051 0.000 0.815 105 S CB 1.935 65.138 63.200 0.005 0.000 1.139 105 S HN 1.016 nan 8.310 nan 0.000 0.472 106 L N 2.767 123.999 121.223 0.015 0.000 2.297 106 L HA 0.462 4.803 4.340 0.000 0.000 0.277 106 L C 0.499 177.341 176.870 -0.047 0.000 1.040 106 L CA -0.475 54.364 54.840 -0.003 0.000 0.867 106 L CB 0.934 43.006 42.059 0.022 0.000 1.244 106 L HN 0.775 nan 8.230 nan 0.000 0.433 107 V N 3.026 122.893 119.914 -0.079 0.000 2.379 107 V HA -0.049 4.071 4.120 0.000 0.000 0.245 107 V C 0.732 176.784 176.094 -0.071 0.000 1.044 107 V CA 1.181 63.429 62.300 -0.088 0.000 1.036 107 V CB -0.337 31.415 31.823 -0.117 0.000 0.664 107 V HN 0.751 nan 8.190 nan 0.000 0.453 108 N N -0.775 117.882 118.700 -0.073 0.000 2.461 108 N HA 0.314 5.054 4.740 0.000 0.000 0.284 108 N C 0.246 175.723 175.510 -0.055 0.000 1.049 108 N CA -0.327 52.695 53.050 -0.047 0.000 0.889 108 N CB 1.671 40.124 38.487 -0.056 0.000 1.365 108 N HN 0.089 nan 8.380 nan 0.000 0.499 109 I N 1.841 122.404 120.570 -0.011 0.000 2.530 109 I HA -0.197 3.973 4.170 0.000 0.000 0.257 109 I C 2.084 178.050 176.117 -0.253 0.000 1.179 109 I CA 0.914 62.185 61.300 -0.048 0.000 1.440 109 I CB 0.111 38.172 38.000 0.100 0.000 1.087 109 I HN 0.678 nan 8.210 nan 0.000 0.440 110 E N 1.223 121.255 120.200 -0.280 0.000 2.153 110 E HA -0.249 4.102 4.350 0.000 0.000 0.194 110 E C 1.739 178.088 176.600 -0.419 0.000 0.988 110 E CA 1.621 57.665 56.400 -0.594 0.000 0.811 110 E CB 0.035 29.590 29.700 -0.242 0.000 0.746 110 E HN 0.582 nan 8.360 nan 0.000 0.466 111 N N 0.384 118.937 118.700 -0.245 0.000 2.142 111 N HA -0.153 4.587 4.740 0.000 0.000 0.186 111 N C 1.745 177.141 175.510 -0.190 0.000 1.023 111 N CA 0.979 53.920 53.050 -0.182 0.000 0.852 111 N CB -0.188 38.224 38.487 -0.124 0.000 0.998 111 N HN 0.114 nan 8.380 nan 0.000 0.424 112 L N 0.752 121.846 121.223 -0.215 0.000 2.012 112 L HA -0.095 4.245 4.340 0.000 0.000 0.210 112 L C 1.786 178.440 176.870 -0.359 0.000 1.073 112 L CA 1.461 56.168 54.840 -0.223 0.000 0.748 112 L CB -0.554 41.389 42.059 -0.194 0.000 0.891 112 L HN -0.006 nan 8.230 nan 0.000 0.431 113 V N -0.189 119.373 119.914 -0.586 0.000 2.343 113 V HA -0.306 3.814 4.120 0.000 0.000 0.247 113 V C 2.637 178.481 176.094 -0.417 0.000 1.051 113 V CA 2.117 63.950 62.300 -0.779 0.000 1.036 113 V CB -0.748 30.503 31.823 -0.952 0.000 0.654 113 V HN 0.468 nan 8.190 nan 0.000 0.451 114 K N -0.276 119.929 120.400 -0.325 0.000 2.057 114 K HA -0.164 4.156 4.320 0.000 0.000 0.207 114 K C 2.409 178.953 176.600 -0.093 0.000 1.049 114 K CA 1.414 57.593 56.287 -0.179 0.000 0.931 114 K CB -0.234 32.176 32.500 -0.150 0.000 0.714 114 K HN 0.405 nan 8.250 nan 0.000 0.440 115 R N 0.380 120.842 120.500 -0.062 0.000 2.091 115 R HA -0.123 4.218 4.340 0.000 0.000 0.238 115 R C 2.301 178.670 176.300 0.116 0.000 1.136 115 R CA 1.385 57.525 56.100 0.067 0.000 0.959 115 R CB -0.470 29.895 30.300 0.109 0.000 0.856 115 R HN 0.023 nan 8.270 nan 0.000 0.437 116 V N 0.932 120.876 119.914 0.051 0.000 2.295 116 V HA -0.231 3.889 4.120 0.000 0.000 0.246 116 V C 2.443 178.452 176.094 -0.142 0.000 1.049 116 V CA 1.972 64.255 62.300 -0.029 0.000 1.024 116 V CB -0.731 31.109 31.823 0.028 0.000 0.648 116 V HN 0.410 nan 8.190 nan 0.000 0.447 117 A N -0.191 122.573 122.820 -0.093 0.000 1.972 117 A HA -0.231 4.089 4.320 0.000 0.000 0.219 117 A C 1.944 179.501 177.584 -0.045 0.000 1.169 117 A CA 1.928 53.929 52.037 -0.060 0.000 0.635 117 A CB -0.551 18.422 19.000 -0.044 0.000 0.810 117 A HN 0.541 nan 8.150 nan 0.000 0.446 118 D N -0.926 119.451 120.400 -0.039 0.000 2.144 118 D HA -0.126 4.514 4.640 0.000 0.000 0.200 118 D C 2.064 178.359 176.300 -0.007 0.000 0.978 118 D CA 1.601 55.602 54.000 0.000 0.000 0.833 118 D CB -0.331 40.484 40.800 0.025 0.000 0.961 118 D HN 0.560 nan 8.370 nan 0.000 0.470 119 Q N 0.344 120.063 119.800 -0.136 0.000 2.061 119 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 119 Q C 2.036 177.980 176.000 -0.092 0.000 0.984 119 Q CA 1.503 57.154 55.803 -0.254 0.000 0.846 119 Q CB -0.227 27.982 28.738 -0.883 0.000 0.902 119 Q HN 0.276 nan 8.270 nan 0.000 0.421 120 M N -0.283 119.237 119.600 -0.133 0.000 2.132 120 M HA -0.159 4.322 4.480 0.000 0.000 0.263 120 M C 2.296 178.700 176.300 0.174 0.000 1.065 120 M CA 1.654 56.988 55.300 0.057 0.000 1.122 120 M CB -0.435 32.153 32.600 -0.020 0.000 1.365 120 M HN 0.253 nan 8.290 nan 0.000 0.411 121 Q N 1.225 121.090 119.800 0.108 0.000 2.135 121 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 121 Q C 1.849 177.957 176.000 0.180 0.000 0.981 121 Q CA 1.966 57.837 55.803 0.114 0.000 0.856 121 Q CB -0.345 28.437 28.738 0.074 0.000 0.902 121 Q HN 0.693 nan 8.270 nan 0.000 0.425 122 Q N -0.969 118.984 119.800 0.256 0.000 2.170 122 Q HA -0.163 4.177 4.340 0.000 0.000 0.203 122 Q C 0.710 176.943 176.000 0.388 0.000 0.976 122 Q CA 1.096 57.110 55.803 0.353 0.000 0.858 122 Q CB -0.049 28.881 28.738 0.319 0.000 0.907 122 Q HN 0.399 nan 8.270 nan 0.000 0.433 123 Y N 0.274 120.654 120.300 0.133 0.000 2.477 123 Y HA 0.043 4.593 4.550 0.000 0.000 0.303 123 Y C 1.579 177.501 175.900 0.037 0.000 1.202 123 Y CA 1.098 59.239 58.100 0.068 0.000 1.282 123 Y CB 0.268 38.715 38.460 -0.021 0.000 1.071 123 Y HN 0.288 nan 8.280 nan 0.000 0.510 124 T N -5.006 109.638 114.554 0.151 0.000 3.040 124 T HA 0.096 4.446 4.350 0.000 0.000 0.266 124 T C 1.262 175.926 174.700 -0.059 0.000 1.005 124 T CA 0.025 62.143 62.100 0.030 0.000 0.906 124 T CB 0.276 69.151 68.868 0.011 0.000 1.082 124 T HN 0.311 nan 8.240 nan 0.000 0.531 125 Q N -0.439 119.326 119.800 -0.059 0.000 2.280 125 Q HA 0.337 4.677 4.340 0.000 0.000 0.244 125 Q C -0.967 174.750 176.000 -0.472 0.000 0.847 125 Q CA -0.241 55.397 55.803 -0.274 0.000 0.945 125 Q CB 0.639 29.178 28.738 -0.331 0.000 1.115 125 Q HN 0.634 nan 8.270 nan 0.000 0.513 126 Y N -0.528 119.718 120.300 -0.089 0.000 2.364 126 Y HA 0.565 5.115 4.550 0.000 0.000 0.340 126 Y C 0.693 176.528 175.900 -0.109 0.000 0.975 126 Y CA -0.935 57.105 58.100 -0.100 0.000 1.089 126 Y CB 1.669 40.050 38.460 -0.132 0.000 1.192 126 Y HN 0.025 nan 8.280 nan 0.000 0.454 127 G N 0.608 109.430 108.800 0.037 0.000 2.559 127 G HA2 0.354 4.314 3.960 0.000 0.000 0.235 127 G HA3 0.354 4.314 3.960 0.000 0.000 0.235 127 G C 0.912 175.807 174.900 -0.008 0.000 1.266 127 G CA 0.292 45.393 45.100 0.002 0.000 0.847 127 G HN 1.372 nan 8.290 nan 0.000 0.583 128 G N -1.283 107.500 108.800 -0.028 0.000 2.157 128 G HA2 -0.065 3.895 3.960 0.000 0.000 0.248 128 G HA3 -0.065 3.895 3.960 0.000 0.000 0.248 128 G C 0.065 174.920 174.900 -0.075 0.000 0.979 128 G CA 0.396 45.471 45.100 -0.042 0.000 0.650 128 G HN 1.529 nan 8.290 nan 0.000 0.529 129 V N 0.536 120.394 119.914 -0.094 0.000 2.925 129 V HA 0.761 4.881 4.120 0.000 0.000 0.311 129 V C 0.292 176.342 176.094 -0.074 0.000 1.104 129 V CA -0.729 61.483 62.300 -0.145 0.000 0.954 129 V CB 1.982 33.581 31.823 -0.374 0.000 1.022 129 V HN 0.726 nan 8.190 nan 0.000 0.427 130 R N 2.755 123.235 120.500 -0.035 0.000 2.668 130 R HA 0.751 5.091 4.340 0.000 0.000 0.279 130 R C -2.917 173.397 176.300 0.022 0.000 0.976 130 R CA -1.898 54.199 56.100 -0.005 0.000 0.978 130 R CB 1.006 31.303 30.300 -0.006 0.000 1.133 130 R HN 0.365 nan 8.270 nan 0.000 0.484 131 P HA -0.076 nan 4.420 nan 0.000 0.268 131 P C -1.117 176.165 177.300 -0.029 0.000 1.208 131 P CA 0.073 63.210 63.100 0.062 0.000 0.777 131 P CB 0.188 31.933 31.700 0.075 0.000 0.875 132 Y N 0.059 120.368 120.300 0.015 0.000 2.465 132 Y HA 0.269 4.820 4.550 0.000 0.000 0.331 132 Y C 1.886 177.785 175.900 -0.002 0.000 1.102 132 Y CA 0.347 58.428 58.100 -0.032 0.000 1.358 132 Y CB -0.057 38.339 38.460 -0.106 0.000 1.213 132 Y HN 0.401 nan 8.280 nan 0.000 0.525 133 G N 3.604 112.485 108.800 0.136 0.000 3.541 133 G HA2 0.397 4.358 3.960 0.000 0.000 0.253 133 G HA3 0.397 4.358 3.960 0.000 0.000 0.253 133 G C -0.828 174.121 174.900 0.081 0.000 1.017 133 G CA -0.086 45.071 45.100 0.093 0.000 1.832 133 G HN 0.401 nan 8.290 nan 0.000 0.649 134 V N -0.212 119.754 119.914 0.087 0.000 2.841 134 V HA 0.594 4.714 4.120 0.000 0.000 0.310 134 V C -0.269 175.841 176.094 0.027 0.000 1.090 134 V CA -0.759 61.567 62.300 0.043 0.000 0.930 134 V CB 2.228 34.067 31.823 0.026 0.000 1.014 134 V HN 0.277 nan 8.190 nan 0.000 0.425 135 S N 3.582 119.285 115.700 0.004 0.000 2.532 135 S HA 0.900 5.370 4.470 0.000 0.000 0.301 135 S C -0.986 173.587 174.600 -0.046 0.000 1.083 135 S CA -0.509 57.691 58.200 0.000 0.000 1.025 135 S CB 1.603 64.808 63.200 0.007 0.000 1.056 135 S HN 0.474 nan 8.310 nan 0.000 0.494 136 L N 2.330 123.525 121.223 -0.047 0.000 2.381 136 L HA 0.645 4.985 4.340 0.000 0.000 0.268 136 L C -0.917 175.883 176.870 -0.117 0.000 0.997 136 L CA -0.345 54.386 54.840 -0.182 0.000 0.818 136 L CB 1.478 43.337 42.059 -0.334 0.000 1.310 136 L HN 0.543 nan 8.230 nan 0.000 0.416 137 I N 1.981 122.432 120.570 -0.197 0.000 2.362 137 I HA 0.406 4.576 4.170 0.000 0.000 0.289 137 I C -1.008 175.015 176.117 -0.158 0.000 0.994 137 I CA -0.259 61.006 61.300 -0.058 0.000 1.158 137 I CB 1.139 39.119 38.000 -0.033 0.000 1.315 137 I HN 0.338 nan 8.210 nan 0.000 0.451 138 F N 4.806 124.844 119.950 0.146 0.000 2.421 138 F HA 0.730 5.257 4.527 0.000 0.000 0.337 138 F C 0.428 176.357 175.800 0.216 0.000 1.105 138 F CA -0.562 57.536 58.000 0.165 0.000 1.049 138 F CB 1.741 40.847 39.000 0.177 0.000 1.139 138 F HN 0.427 nan 8.300 nan 0.000 0.479 139 A N 2.129 125.171 122.820 0.370 0.000 2.427 139 A HA 0.908 5.228 4.320 0.000 0.000 0.298 139 A C -0.453 177.363 177.584 0.385 0.000 1.036 139 A CA -0.139 52.092 52.037 0.323 0.000 0.701 139 A CB 1.371 20.524 19.000 0.256 0.000 1.250 139 A HN 1.057 nan 8.150 nan 0.000 0.412 140 G N 0.436 109.408 108.800 0.286 0.000 2.490 140 G HA2 0.529 4.489 3.960 0.000 0.000 0.308 140 G HA3 0.529 4.489 3.960 0.000 0.000 0.308 140 G C -1.749 173.220 174.900 0.116 0.000 1.286 140 G CA -0.575 44.671 45.100 0.243 0.000 0.825 140 G HN 0.642 nan 8.290 nan 0.000 0.479 141 I N 2.180 122.810 120.570 0.100 0.000 2.378 141 I HA 0.418 4.588 4.170 0.000 0.000 0.291 141 I C -0.528 175.598 176.117 0.015 0.000 0.992 141 I CA -0.622 60.696 61.300 0.031 0.000 1.154 141 I CB 1.000 39.001 38.000 0.002 0.000 1.315 141 I HN 0.807 nan 8.210 nan 0.000 0.448 142 D N 5.083 125.480 120.400 -0.004 0.000 2.602 142 D HA 0.187 4.827 4.640 0.000 0.000 0.228 142 D C 0.529 176.789 176.300 -0.066 0.000 1.202 142 D CA -0.220 53.756 54.000 -0.040 0.000 1.084 142 D CB 0.446 41.245 40.800 -0.002 0.000 1.204 142 D HN 0.162 nan 8.370 nan 0.000 0.629 143 Q N -0.964 118.800 119.800 -0.060 0.000 2.389 143 Q HA 0.223 4.563 4.340 0.000 0.000 0.204 143 Q C 1.935 177.910 176.000 -0.042 0.000 0.944 143 Q CA 0.435 56.202 55.803 -0.060 0.000 0.908 143 Q CB -0.177 28.525 28.738 -0.061 0.000 1.002 143 Q HN 0.476 nan 8.270 nan 0.000 0.493 144 I N -0.830 119.724 120.570 -0.027 0.000 2.400 144 I HA 0.063 4.233 4.170 0.000 0.000 0.248 144 I C 1.300 177.403 176.117 -0.024 0.000 1.109 144 I CA 1.231 62.519 61.300 -0.019 0.000 1.425 144 I CB 0.091 38.091 38.000 -0.001 0.000 1.094 144 I HN 0.225 nan 8.210 nan 0.000 0.425 145 G N -1.039 107.746 108.800 -0.025 0.000 2.332 145 G HA2 0.088 4.048 3.960 0.000 0.000 0.265 145 G HA3 0.088 4.048 3.960 0.000 0.000 0.265 145 G C -3.004 171.875 174.900 -0.035 0.000 1.329 145 G CA -0.947 44.130 45.100 -0.038 0.000 0.949 145 G HN -0.216 nan 8.290 nan 0.000 0.476 146 P HA 0.477 nan 4.420 nan 0.000 0.271 146 P C -0.680 176.594 177.300 -0.044 0.000 1.216 146 P CA 0.026 63.084 63.100 -0.070 0.000 0.771 146 P CB 0.648 32.259 31.700 -0.148 0.000 0.864 147 R N 2.552 123.052 120.500 0.001 0.000 2.686 147 R HA 0.726 5.066 4.340 0.000 0.000 0.283 147 R C -1.288 175.011 176.300 -0.001 0.000 0.978 147 R CA -1.057 55.036 56.100 -0.012 0.000 0.897 147 R CB 1.605 32.021 30.300 0.193 0.000 1.192 147 R HN 0.372 nan 8.270 nan 0.000 0.457 148 L N 2.288 123.395 121.223 -0.194 0.000 2.476 148 L HA 0.606 4.946 4.340 0.000 0.000 0.269 148 L C -1.795 174.918 176.870 -0.262 0.000 0.965 148 L CA -0.355 54.448 54.840 -0.061 0.000 0.845 148 L CB 1.401 43.445 42.059 -0.025 0.000 1.259 148 L HN 0.539 nan 8.230 nan 0.000 0.403 149 F N 2.356 122.440 119.950 0.224 0.000 2.576 149 F HA 0.590 5.117 4.527 0.000 0.000 0.313 149 F C -0.397 175.590 175.800 0.311 0.000 1.078 149 F CA -0.619 57.533 58.000 0.254 0.000 0.921 149 F CB 2.060 41.173 39.000 0.187 0.000 1.232 149 F HN 0.602 nan 8.300 nan 0.000 0.459 150 D N 0.135 120.852 120.400 0.528 0.000 2.340 150 D HA 0.553 5.193 4.640 0.000 0.000 0.243 150 D C -1.331 175.179 176.300 0.351 0.000 0.988 150 D CA -0.718 53.506 54.000 0.373 0.000 0.959 150 D CB 1.842 42.780 40.800 0.230 0.000 1.226 150 D HN 0.606 nan 8.370 nan 0.000 0.509 151 C N 2.148 121.605 119.300 0.262 0.000 2.607 151 C HA 0.573 5.033 4.460 0.000 0.000 0.350 151 C C -1.376 173.690 174.990 0.126 0.000 1.101 151 C CA -0.471 58.670 59.018 0.205 0.000 1.282 151 C CB 0.267 28.177 27.740 0.285 0.000 1.825 151 C HN 0.779 nan 8.230 nan 0.000 0.460 152 D N 5.100 125.559 120.400 0.098 0.000 2.442 152 D HA 0.497 5.137 4.640 0.000 0.000 0.254 152 D C -2.077 174.261 176.300 0.064 0.000 1.069 152 D CA -1.618 52.425 54.000 0.073 0.000 1.017 152 D CB 0.866 41.708 40.800 0.070 0.000 1.172 152 D HN 0.215 nan 8.370 nan 0.000 0.561 153 P HA -0.079 nan 4.420 nan 0.000 0.217 153 P C 1.010 178.357 177.300 0.079 0.000 1.148 153 P CA 2.335 65.485 63.100 0.084 0.000 0.828 153 P CB -0.072 31.676 31.700 0.081 0.000 0.783 154 A N -0.973 121.880 122.820 0.055 0.000 2.206 154 A HA 0.329 4.649 4.320 0.000 0.000 0.211 154 A C 1.661 179.274 177.584 0.048 0.000 1.158 154 A CA 0.897 52.959 52.037 0.042 0.000 0.761 154 A CB -1.388 17.625 19.000 0.021 0.000 0.801 154 A HN 0.256 nan 8.150 nan 0.000 0.473 155 G N -0.895 107.935 108.800 0.050 0.000 2.176 155 G HA2 -0.219 3.741 3.960 0.000 0.000 0.252 155 G HA3 -0.219 3.741 3.960 0.000 0.000 0.252 155 G C 0.249 175.172 174.900 0.038 0.000 1.024 155 G CA 0.430 45.552 45.100 0.036 0.000 0.755 155 G HN 0.565 nan 8.290 nan 0.000 0.507 156 T N 0.960 115.545 114.554 0.051 0.000 2.794 156 T HA 0.545 4.895 4.350 0.000 0.000 0.296 156 T C 0.790 175.541 174.700 0.085 0.000 0.949 156 T CA 0.601 62.735 62.100 0.057 0.000 1.101 156 T CB 0.959 69.862 68.868 0.057 0.000 0.905 156 T HN 0.947 nan 8.240 nan 0.000 0.516 157 I N 1.327 121.946 120.570 0.082 0.000 2.646 157 I HA 0.757 4.927 4.170 0.000 0.000 0.299 157 I C -0.715 175.480 176.117 0.130 0.000 1.036 157 I CA -1.015 60.364 61.300 0.132 0.000 1.074 157 I CB 2.255 40.309 38.000 0.090 0.000 1.258 157 I HN 0.397 nan 8.210 nan 0.000 0.430 158 N N 2.460 121.264 118.700 0.173 0.000 2.264 158 N HA 0.316 5.056 4.740 0.000 0.000 0.288 158 N C -1.688 173.757 175.510 -0.107 0.000 1.094 158 N CA -0.828 52.185 53.050 -0.062 0.000 0.817 158 N CB 2.355 40.663 38.487 -0.299 0.000 1.604 158 N HN 0.733 nan 8.380 nan 0.000 0.473 159 E N 1.382 121.398 120.200 -0.307 0.000 2.249 159 E HA 0.300 4.650 4.350 0.000 0.000 0.280 159 E C -1.283 174.926 176.600 -0.652 0.000 1.016 159 E CA -0.272 55.767 56.400 -0.603 0.000 0.830 159 E CB 0.764 30.079 29.700 -0.641 0.000 1.081 159 E HN 0.447 nan 8.360 nan 0.000 0.395 160 Y N 1.783 121.918 120.300 -0.275 0.000 2.570 160 Y HA 0.252 4.803 4.550 0.000 0.000 0.345 160 Y C 0.918 176.704 175.900 -0.189 0.000 1.014 160 Y CA -0.778 57.213 58.100 -0.181 0.000 1.063 160 Y CB 1.756 40.131 38.460 -0.141 0.000 1.272 160 Y HN 0.460 nan 8.280 nan 0.000 0.477 161 K N 1.263 121.669 120.400 0.010 0.000 2.137 161 K HA 0.376 4.697 4.320 0.000 0.000 0.202 161 K C -0.155 176.263 176.600 -0.303 0.000 1.052 161 K CA 0.955 57.187 56.287 -0.092 0.000 0.961 161 K CB 0.333 32.807 32.500 -0.044 0.000 0.741 161 K HN 0.566 nan 8.250 nan 0.000 0.452 162 A N 0.174 122.804 122.820 -0.317 0.000 2.589 162 A HA 0.587 4.907 4.320 0.000 0.000 0.296 162 A C -0.938 176.470 177.584 -0.292 0.000 1.062 162 A CA -0.540 51.267 52.037 -0.384 0.000 0.686 162 A CB 2.062 20.619 19.000 -0.737 0.000 1.282 162 A HN -0.053 nan 8.150 nan 0.000 0.404 163 T N -0.820 113.560 114.554 -0.289 0.000 2.733 163 T HA 0.797 5.147 4.350 0.000 0.000 0.312 163 T C -1.434 173.110 174.700 -0.259 0.000 1.590 163 T CA 0.454 62.297 62.100 -0.428 0.000 1.005 163 T CB 1.412 69.788 68.868 -0.820 0.000 1.528 163 T HN 2.433 nan 8.240 nan 0.000 0.496 164 A N 1.543 124.215 122.820 -0.247 0.000 2.594 164 A HA 0.948 5.269 4.320 0.000 0.000 0.291 164 A C -1.246 176.262 177.584 -0.128 0.000 1.105 164 A CA -0.782 51.166 52.037 -0.149 0.000 0.694 164 A CB 1.156 20.090 19.000 -0.110 0.000 1.291 164 A HN 1.235 nan 8.150 nan 0.000 0.410 165 I N -2.308 118.207 120.570 -0.091 0.000 3.074 165 I HA 0.943 5.113 4.170 0.000 0.000 0.310 165 I C 0.296 176.382 176.117 -0.052 0.000 1.153 165 I CA -0.385 60.876 61.300 -0.065 0.000 0.993 165 I CB 1.985 39.950 38.000 -0.058 0.000 1.237 165 I HN 2.076 nan 8.210 nan 0.000 0.443 166 G N 2.459 111.238 108.800 -0.036 0.000 2.526 166 G HA2 -0.179 3.781 3.960 0.000 0.000 0.250 166 G HA3 -0.179 3.781 3.960 0.000 0.000 0.250 166 G C 0.362 175.248 174.900 -0.024 0.000 1.289 166 G CA 0.121 45.203 45.100 -0.030 0.000 0.947 166 G HN 1.435 nan 8.290 nan 0.000 0.517 167 S N -0.899 114.788 115.700 -0.022 0.000 2.368 167 S HA 0.117 4.588 4.470 0.000 0.000 0.225 167 S C 2.205 176.795 174.600 -0.017 0.000 1.030 167 S CA 2.122 60.312 58.200 -0.016 0.000 0.999 167 S CB -0.377 62.814 63.200 -0.015 0.000 0.844 167 S HN 2.192 nan 8.310 nan 0.000 0.459 168 G N 1.138 109.922 108.800 -0.026 0.000 3.440 168 G HA2 0.188 4.148 3.960 0.000 0.000 0.263 168 G HA3 0.188 4.148 3.960 0.000 0.000 0.263 168 G C 0.885 175.767 174.900 -0.029 0.000 1.236 168 G CA -0.175 44.908 45.100 -0.027 0.000 0.927 168 G HN 0.531 nan 8.290 nan 0.000 0.530 169 K N 0.650 121.033 120.400 -0.028 0.000 2.009 169 K HA -0.153 4.167 4.320 0.000 0.000 0.210 169 K C 1.590 178.177 176.600 -0.021 0.000 1.049 169 K CA 1.750 58.016 56.287 -0.035 0.000 0.929 169 K CB -0.038 32.442 32.500 -0.033 0.000 0.714 169 K HN 0.131 nan 8.250 nan 0.000 0.440 170 D N 0.215 120.611 120.400 -0.006 0.000 2.144 170 D HA -0.120 4.521 4.640 0.000 0.000 0.200 170 D C 1.813 178.126 176.300 0.023 0.000 0.978 170 D CA 1.296 55.300 54.000 0.008 0.000 0.833 170 D CB -0.188 40.620 40.800 0.014 0.000 0.961 170 D HN 0.397 nan 8.370 nan 0.000 0.470 171 A N 0.718 123.551 122.820 0.022 0.000 1.873 171 A HA -0.114 4.206 4.320 0.000 0.000 0.215 171 A C 2.550 180.175 177.584 0.069 0.000 1.186 171 A CA 1.134 53.197 52.037 0.044 0.000 0.616 171 A CB -0.740 18.274 19.000 0.022 0.000 0.823 171 A HN 0.131 nan 8.150 nan 0.000 0.442 172 V N -0.364 119.563 119.914 0.023 0.000 2.343 172 V HA -0.225 3.895 4.120 0.000 0.000 0.247 172 V C 2.574 178.709 176.094 0.068 0.000 1.051 172 V CA 1.973 64.286 62.300 0.022 0.000 1.036 172 V CB -0.803 30.995 31.823 -0.041 0.000 0.654 172 V HN 0.361 nan 8.190 nan 0.000 0.451 173 V N -0.446 119.481 119.914 0.023 0.000 2.295 173 V HA -0.256 3.864 4.120 0.000 0.000 0.246 173 V C 2.612 178.740 176.094 0.056 0.000 1.049 173 V CA 2.316 64.622 62.300 0.009 0.000 1.024 173 V CB -0.705 31.101 31.823 -0.027 0.000 0.648 173 V HN 0.533 nan 8.190 nan 0.000 0.447 174 S N -0.468 115.274 115.700 0.069 0.000 2.368 174 S HA -0.277 4.193 4.470 0.000 0.000 0.226 174 S C 1.797 176.462 174.600 0.108 0.000 1.044 174 S CA 2.358 60.605 58.200 0.078 0.000 1.062 174 S CB -0.543 62.702 63.200 0.075 0.000 0.931 174 S HN 0.580 nan 8.310 nan 0.000 0.440 175 F N 1.798 121.753 119.950 0.009 0.000 2.091 175 F HA -0.139 4.388 4.527 0.000 0.000 0.299 175 F C 1.865 177.688 175.800 0.038 0.000 1.103 175 F CA 1.469 59.481 58.000 0.020 0.000 1.228 175 F CB -0.289 38.719 39.000 0.014 0.000 0.984 175 F HN 0.125 nan 8.300 nan 0.000 0.477 176 L N -0.342 121.042 121.223 0.269 0.000 2.217 176 L HA -0.153 4.187 4.340 0.000 0.000 0.211 176 L C 2.245 179.183 176.870 0.113 0.000 1.107 176 L CA 1.204 56.165 54.840 0.201 0.000 0.783 176 L CB -0.663 41.477 42.059 0.135 0.000 0.919 176 L HN 0.159 nan 8.230 nan 0.000 0.442 177 E N -0.078 120.159 120.200 0.062 0.000 2.106 177 E HA -0.177 4.173 4.350 0.000 0.000 0.192 177 E C 2.326 178.934 176.600 0.013 0.000 0.984 177 E CA 0.797 57.225 56.400 0.047 0.000 0.806 177 E CB 0.066 29.787 29.700 0.034 0.000 0.750 177 E HN 0.386 nan 8.360 nan 0.000 0.458 178 R N 0.297 120.765 120.500 -0.054 0.000 2.090 178 R HA -0.043 4.297 4.340 0.000 0.000 0.228 178 R C 1.561 177.780 176.300 -0.135 0.000 1.110 178 R CA 1.023 57.054 56.100 -0.115 0.000 0.973 178 R CB 0.173 30.349 30.300 -0.208 0.000 0.869 178 R HN 0.183 nan 8.270 nan 0.000 0.440 179 E N -1.466 118.643 120.200 -0.151 0.000 2.508 179 E HA 0.013 4.363 4.350 0.000 0.000 0.217 179 E C -0.555 176.047 176.600 0.004 0.000 0.896 179 E CA -0.266 56.042 56.400 -0.153 0.000 1.118 179 E CB 0.383 29.840 29.700 -0.405 0.000 1.133 179 E HN 0.104 nan 8.360 nan 0.000 0.526 180 Y N 3.792 124.082 120.300 -0.018 0.000 2.425 180 Y HA 0.058 4.608 4.550 0.000 0.000 0.331 180 Y C -0.055 175.858 175.900 0.022 0.000 1.157 180 Y CA -0.032 58.087 58.100 0.032 0.000 1.372 180 Y CB 0.403 38.895 38.460 0.053 0.000 1.253 180 Y HN -0.191 nan 8.280 nan 0.000 0.536 181 K N 3.681 123.619 120.400 -0.770 0.000 2.443 181 K HA 0.490 4.810 4.320 0.000 0.000 0.251 181 K C -1.268 174.745 176.600 -0.978 0.000 0.972 181 K CA -0.986 54.906 56.287 -0.657 0.000 0.833 181 K CB 1.766 34.108 32.500 -0.264 0.000 1.317 181 K HN 0.600 nan 8.250 nan 0.000 0.441 182 E N 1.255 121.196 120.200 -0.431 0.000 2.392 182 E HA 0.045 4.395 4.350 0.000 0.000 0.264 182 E C -0.464 176.068 176.600 -0.114 0.000 1.024 182 E CA 0.100 56.402 56.400 -0.164 0.000 0.903 182 E CB 0.252 29.963 29.700 0.018 0.000 0.963 182 E HN 0.708 nan 8.360 nan 0.000 0.432 183 N N 0.912 119.603 118.700 -0.015 0.000 2.937 183 N HA -0.173 4.568 4.740 0.000 0.000 0.248 183 N C -0.876 174.664 175.510 0.049 0.000 1.069 183 N CA 0.441 53.510 53.050 0.032 0.000 0.822 183 N CB -1.513 36.983 38.487 0.014 0.000 1.122 183 N HN 0.397 nan 8.380 nan 0.000 0.554 184 L N 1.181 122.433 121.223 0.047 0.000 2.461 184 L HA 0.224 4.564 4.340 0.000 0.000 0.272 184 L C -1.515 175.430 176.870 0.125 0.000 1.197 184 L CA -1.093 53.778 54.840 0.052 0.000 0.836 184 L CB 0.041 42.109 42.059 0.015 0.000 1.105 184 L HN -0.163 nan 8.230 nan 0.000 0.477 185 P HA 0.004 nan 4.420 nan 0.000 0.272 185 P C 0.413 177.671 177.300 -0.070 0.000 1.230 185 P CA -0.283 62.856 63.100 0.065 0.000 0.788 185 P CB 0.607 32.330 31.700 0.038 0.000 0.949 186 E N 2.017 122.085 120.200 -0.221 0.000 2.086 186 E HA -0.328 4.022 4.350 0.000 0.000 0.205 186 E C 1.697 178.103 176.600 -0.324 0.000 1.027 186 E CA 1.734 57.725 56.400 -0.682 0.000 0.830 186 E CB -0.109 29.284 29.700 -0.513 0.000 0.751 186 E HN 0.334 nan 8.360 nan 0.000 0.456 187 K N 0.226 120.589 120.400 -0.061 0.000 2.097 187 K HA -0.194 4.126 4.320 0.000 0.000 0.206 187 K C 1.932 178.613 176.600 0.135 0.000 1.049 187 K CA 1.592 57.965 56.287 0.144 0.000 0.933 187 K CB 0.013 32.620 32.500 0.179 0.000 0.717 187 K HN 0.196 nan 8.250 nan 0.000 0.442 188 E N -0.176 120.053 120.200 0.047 0.000 2.107 188 E HA -0.138 4.212 4.350 0.000 0.000 0.191 188 E C 1.924 178.543 176.600 0.032 0.000 0.982 188 E CA 0.806 57.237 56.400 0.052 0.000 0.809 188 E CB -0.016 29.703 29.700 0.032 0.000 0.756 188 E HN 0.397 nan 8.360 nan 0.000 0.459 189 A N 0.986 123.789 122.820 -0.029 0.000 1.877 189 A HA -0.145 4.175 4.320 0.000 0.000 0.216 189 A C 2.497 180.047 177.584 -0.057 0.000 1.186 189 A CA 1.167 53.197 52.037 -0.011 0.000 0.620 189 A CB -0.681 18.298 19.000 -0.036 0.000 0.822 189 A HN 0.102 nan 8.150 nan 0.000 0.443 190 V N -0.107 119.704 119.914 -0.172 0.000 2.255 190 V HA -0.264 3.856 4.120 0.000 0.000 0.247 190 V C 2.736 178.724 176.094 -0.177 0.000 1.051 190 V CA 2.561 64.672 62.300 -0.315 0.000 1.018 190 V CB -1.548 29.852 31.823 -0.705 0.000 0.641 190 V HN 0.603 nan 8.190 nan 0.000 0.445 191 T N 0.611 115.192 114.554 0.045 0.000 2.665 191 T HA -0.248 4.103 4.350 0.000 0.000 0.268 191 T C 1.901 176.656 174.700 0.091 0.000 1.035 191 T CA 2.083 64.283 62.100 0.166 0.000 1.151 191 T CB -0.428 68.569 68.868 0.215 0.000 0.862 191 T HN 0.316 nan 8.240 nan 0.000 0.438 192 L N 1.253 122.533 121.223 0.096 0.000 2.046 192 L HA 0.089 4.429 4.340 0.000 0.000 0.208 192 L C 2.557 179.481 176.870 0.090 0.000 1.077 192 L CA 2.016 56.950 54.840 0.155 0.000 0.747 192 L CB -1.104 41.069 42.059 0.190 0.000 0.896 192 L HN 0.289 nan 8.230 nan 0.000 0.432 193 G N -0.093 108.717 108.800 0.017 0.000 2.418 193 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 193 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 193 G C 1.521 176.348 174.900 -0.121 0.000 1.158 193 G CA 0.913 45.981 45.100 -0.052 0.000 0.771 193 G HN 0.360 nan 8.290 nan 0.000 0.545 194 I N 1.070 121.571 120.570 -0.114 0.000 2.163 194 I HA -0.163 4.007 4.170 0.000 0.000 0.243 194 I C 2.626 178.652 176.117 -0.151 0.000 1.085 194 I CA 1.391 62.628 61.300 -0.105 0.000 1.347 194 I CB -0.973 37.009 38.000 -0.031 0.000 1.044 194 I HN 0.232 nan 8.210 nan 0.000 0.408 195 K N 0.900 121.205 120.400 -0.158 0.000 2.032 195 K HA -0.155 4.166 4.320 0.000 0.000 0.209 195 K C 2.268 178.381 176.600 -0.812 0.000 1.048 195 K CA 1.708 57.810 56.287 -0.309 0.000 0.927 195 K CB -0.262 32.179 32.500 -0.098 0.000 0.712 195 K HN 0.319 nan 8.250 nan 0.000 0.441 196 A N 1.339 123.619 122.820 -0.899 0.000 1.908 196 A HA -0.180 4.140 4.320 0.000 0.000 0.218 196 A C 2.115 179.406 177.584 -0.487 0.000 1.181 196 A CA 1.264 52.712 52.037 -0.981 0.000 0.627 196 A CB -0.586 18.235 19.000 -0.297 0.000 0.818 196 A HN 0.198 nan 8.150 nan 0.000 0.445 197 L N -0.149 120.891 121.223 -0.305 0.000 2.012 197 L HA -0.166 4.174 4.340 0.000 0.000 0.210 197 L C 2.346 179.111 176.870 -0.176 0.000 1.073 197 L CA 2.262 56.987 54.840 -0.191 0.000 0.748 197 L CB -0.480 41.493 42.059 -0.143 0.000 0.891 197 L HN 0.356 nan 8.230 nan 0.000 0.431 198 K N -0.936 119.348 120.400 -0.194 0.000 2.097 198 K HA -0.158 4.162 4.320 0.000 0.000 0.206 198 K C 2.158 178.676 176.600 -0.137 0.000 1.049 198 K CA 1.499 57.702 56.287 -0.140 0.000 0.933 198 K CB -0.362 32.069 32.500 -0.115 0.000 0.717 198 K HN 0.534 nan 8.250 nan 0.000 0.442 199 S N 0.667 116.234 115.700 -0.221 0.000 2.465 199 S HA -0.142 4.328 4.470 0.000 0.000 0.241 199 S C 1.889 176.454 174.600 -0.057 0.000 1.000 199 S CA 1.654 59.779 58.200 -0.124 0.000 0.964 199 S CB -0.273 62.838 63.200 -0.147 0.000 0.763 199 S HN 0.325 nan 8.310 nan 0.000 0.512 200 S N 0.270 115.922 115.700 -0.079 0.000 2.492 200 S HA 0.226 4.696 4.470 0.000 0.000 0.218 200 S C 1.596 176.175 174.600 -0.036 0.000 1.016 200 S CA -0.031 58.141 58.200 -0.046 0.000 0.916 200 S CB -0.447 62.720 63.200 -0.056 0.000 0.791 200 S HN 0.307 nan 8.310 nan 0.000 0.513 201 L N 1.554 122.751 121.223 -0.043 0.000 1.989 201 L HA 0.139 4.479 4.340 0.000 0.000 0.211 201 L C 0.820 177.679 176.870 -0.019 0.000 1.071 201 L CA 1.427 56.248 54.840 -0.032 0.000 0.749 201 L CB -1.702 40.337 42.059 -0.034 0.000 0.890 201 L HN 0.472 nan 8.230 nan 0.000 0.431 202 E N -0.909 119.282 120.200 -0.014 0.000 8.951 202 E HA -0.260 4.090 4.350 0.000 0.000 0.467 202 E C 0.055 176.652 176.600 -0.004 0.000 1.277 202 E CA 0.629 57.026 56.400 -0.005 0.000 2.218 202 E CB -0.282 29.418 29.700 -0.001 0.000 1.018 202 E HN 0.345 nan 8.360 nan 0.000 0.336 203 E N -1.936 118.264 120.200 -0.000 0.000 2.553 203 E HA -0.208 4.142 4.350 0.000 0.000 0.264 203 E C 0.467 177.066 176.600 -0.001 0.000 1.068 203 E CA 1.373 57.773 56.400 -0.000 0.000 0.774 203 E CB -2.435 27.264 29.700 -0.002 0.000 1.349 203 E HN 1.441 nan 8.360 nan 0.000 0.404 204 G N 0.913 109.713 108.800 -0.000 0.000 2.395 204 G HA2 -0.345 3.615 3.960 0.000 0.000 0.292 204 G HA3 -0.345 3.615 3.960 0.000 0.000 0.292 204 G C 0.002 174.900 174.900 -0.004 0.000 0.953 204 G CA 1.186 46.285 45.100 -0.001 0.000 1.207 204 G HN 0.479 nan 8.290 nan 0.000 0.503 205 E N -0.418 119.778 120.200 -0.007 0.000 2.216 205 E HA 0.434 4.784 4.350 0.000 0.000 0.279 205 E C 0.157 176.751 176.600 -0.011 0.000 0.997 205 E CA -0.715 55.680 56.400 -0.009 0.000 0.817 205 E CB 0.754 30.447 29.700 -0.012 0.000 1.096 205 E HN 0.403 nan 8.360 nan 0.000 0.393 206 E N 3.325 123.520 120.200 -0.010 0.000 2.229 206 E HA 0.169 4.519 4.350 0.000 0.000 0.283 206 E C -1.015 175.578 176.600 -0.012 0.000 1.030 206 E CA -0.637 55.758 56.400 -0.009 0.000 0.836 206 E CB 0.772 30.468 29.700 -0.005 0.000 1.068 206 E HN 0.317 nan 8.360 nan 0.000 0.401 207 L N 5.976 127.191 121.223 -0.014 0.000 2.325 207 L HA 0.152 4.492 4.340 0.000 0.000 0.284 207 L C -0.436 176.429 176.870 -0.009 0.000 1.089 207 L CA -0.318 54.511 54.840 -0.018 0.000 0.836 207 L CB 0.060 42.104 42.059 -0.025 0.000 1.184 207 L HN 0.358 nan 8.230 nan 0.000 0.444 208 K N 4.827 125.221 120.400 -0.010 0.000 2.126 208 K HA 0.473 4.793 4.320 0.000 0.000 0.257 208 K C -0.253 176.345 176.600 -0.004 0.000 1.007 208 K CA -0.264 56.020 56.287 -0.005 0.000 0.928 208 K CB 0.123 32.619 32.500 -0.007 0.000 1.013 208 K HN 0.578 nan 8.250 nan 0.000 0.473 209 A N 3.558 126.381 122.820 0.006 0.000 2.540 209 A HA 0.164 4.484 4.320 0.000 0.000 0.264 209 A C -1.736 175.846 177.584 -0.004 0.000 1.080 209 A CA -0.627 51.417 52.037 0.012 0.000 0.776 209 A CB -1.145 17.871 19.000 0.026 0.000 1.011 209 A HN 0.654 nan 8.150 nan 0.000 0.514 210 P HA 0.244 nan 4.420 nan 0.000 0.289 210 P C -0.316 176.956 177.300 -0.046 0.000 1.299 210 P CA -0.488 62.586 63.100 -0.043 0.000 0.766 210 P CB 0.787 32.445 31.700 -0.069 0.000 1.226 211 E N -0.208 119.953 120.200 -0.065 0.000 2.216 211 E HA 0.492 4.842 4.350 0.000 0.000 0.279 211 E C -0.552 175.972 176.600 -0.127 0.000 0.997 211 E CA -0.543 55.816 56.400 -0.069 0.000 0.817 211 E CB 0.725 30.389 29.700 -0.061 0.000 1.096 211 E HN 0.331 nan 8.360 nan 0.000 0.393 212 I N 1.690 122.163 120.570 -0.160 0.000 2.582 212 I HA 0.606 4.776 4.170 0.000 0.000 0.292 212 I C -0.670 175.308 176.117 -0.231 0.000 1.066 212 I CA -0.833 60.266 61.300 -0.334 0.000 1.053 212 I CB 2.106 39.648 38.000 -0.763 0.000 1.241 212 I HN 0.440 nan 8.210 nan 0.000 0.421 213 A N 3.726 126.456 122.820 -0.151 0.000 2.486 213 A HA 0.913 5.234 4.320 0.000 0.000 0.300 213 A C -0.691 177.037 177.584 0.240 0.000 1.048 213 A CA -0.466 51.637 52.037 0.111 0.000 0.696 213 A CB 1.982 21.035 19.000 0.087 0.000 1.278 213 A HN 0.777 nan 8.150 nan 0.000 0.405 214 S N 0.895 116.831 115.700 0.393 0.000 2.651 214 S HA 0.869 5.339 4.470 0.000 0.000 0.279 214 S C -0.915 173.714 174.600 0.049 0.000 1.148 214 S CA -0.574 57.817 58.200 0.317 0.000 0.837 214 S CB 1.462 64.883 63.200 0.368 0.000 1.138 214 S HN 1.652 nan 8.310 nan 0.000 0.478 215 I N 1.369 121.865 120.570 -0.124 0.000 2.752 215 I HA 0.633 4.803 4.170 0.000 0.000 0.295 215 I C -1.307 174.741 176.117 -0.115 0.000 1.219 215 I CA -0.320 60.808 61.300 -0.288 0.000 1.030 215 I CB 2.280 39.772 38.000 -0.847 0.000 1.259 215 I HN 1.105 nan 8.210 nan 0.000 0.423 216 T N 3.203 117.733 114.554 -0.040 0.000 2.908 216 T HA 0.571 4.921 4.350 0.000 0.000 0.290 216 T C -0.300 174.382 174.700 -0.031 0.000 1.034 216 T CA -0.734 61.340 62.100 -0.043 0.000 1.010 216 T CB 1.741 70.653 68.868 0.075 0.000 1.068 216 T HN 0.312 nan 8.240 nan 0.000 0.481 217 V N 2.194 122.079 119.914 -0.048 0.000 2.752 217 V HA 0.337 4.457 4.120 0.000 0.000 0.306 217 V C 1.878 177.978 176.094 0.009 0.000 1.099 217 V CA 1.701 63.986 62.300 -0.026 0.000 1.240 217 V CB -0.127 31.672 31.823 -0.039 0.000 0.887 217 V HN 1.549 nan 8.190 nan 0.000 0.499 218 G N 3.498 112.312 108.800 0.023 0.000 2.179 218 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 218 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 218 G C 0.173 175.127 174.900 0.090 0.000 0.977 218 G CA 0.264 45.391 45.100 0.046 0.000 0.641 218 G HN 0.657 nan 8.290 nan 0.000 0.533 219 N N -0.281 118.482 118.700 0.104 0.000 2.545 219 N HA 0.559 5.299 4.740 0.000 0.000 0.289 219 N C -0.192 175.395 175.510 0.128 0.000 1.279 219 N CA -0.576 52.535 53.050 0.102 0.000 0.824 219 N CB 1.156 39.675 38.487 0.053 0.000 1.395 219 N HN 0.245 nan 8.380 nan 0.000 0.526 220 K N -0.020 120.388 120.400 0.013 0.000 2.106 220 K HA 0.307 4.627 4.320 0.000 0.000 0.246 220 K C -0.541 176.027 176.600 -0.055 0.000 0.987 220 K CA -0.513 55.693 56.287 -0.135 0.000 0.904 220 K CB 0.811 33.214 32.500 -0.161 0.000 1.071 220 K HN 0.382 nan 8.250 nan 0.000 0.453 221 Y N 1.585 121.842 120.300 -0.072 0.000 2.702 221 Y HA -0.093 4.457 4.550 0.000 0.000 0.336 221 Y C 0.747 176.665 175.900 0.029 0.000 1.235 221 Y CA 0.538 58.643 58.100 0.008 0.000 1.492 221 Y CB 0.528 38.986 38.460 -0.003 0.000 1.308 221 Y HN 0.458 nan 8.280 nan 0.000 0.589 222 R N 3.418 124.101 120.500 0.304 0.000 2.670 222 R HA 0.639 4.979 4.340 0.000 0.000 0.289 222 R C -2.037 174.446 176.300 0.306 0.000 0.965 222 R CA -0.917 55.328 56.100 0.242 0.000 0.899 222 R CB 1.082 31.476 30.300 0.155 0.000 1.173 222 R HN 0.523 nan 8.270 nan 0.000 0.456 223 I N 3.822 124.518 120.570 0.211 0.000 2.321 223 I HA 0.210 4.380 4.170 0.000 0.000 0.291 223 I C -0.584 175.686 176.117 0.255 0.000 0.998 223 I CA -0.639 60.780 61.300 0.197 0.000 1.227 223 I CB 0.690 38.745 38.000 0.091 0.000 1.368 223 I HN 0.481 nan 8.210 nan 0.000 0.466 224 Y N 4.609 124.930 120.300 0.036 0.000 2.632 224 Y HA 0.085 4.635 4.550 0.000 0.000 0.329 224 Y C 0.773 176.690 175.900 0.027 0.000 1.174 224 Y CA -0.929 57.191 58.100 0.033 0.000 1.469 224 Y CB -0.322 38.148 38.460 0.018 0.000 1.242 224 Y HN 0.628 nan 8.280 nan 0.000 0.540 225 D N 1.037 121.516 120.400 0.131 0.000 2.371 225 D HA 0.012 4.652 4.640 0.000 0.000 0.242 225 D C 0.678 177.041 176.300 0.106 0.000 1.218 225 D CA -0.380 53.673 54.000 0.089 0.000 0.945 225 D CB 0.742 41.569 40.800 0.045 0.000 1.137 225 D HN 0.384 nan 8.370 nan 0.000 0.464 226 Q N 0.122 119.967 119.800 0.075 0.000 2.224 226 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 226 Q C 1.564 177.610 176.000 0.077 0.000 0.970 226 Q CA 1.202 57.049 55.803 0.073 0.000 0.865 226 Q CB -0.184 28.582 28.738 0.046 0.000 0.922 226 Q HN 0.633 nan 8.270 nan 0.000 0.445 227 E N 0.893 121.130 120.200 0.062 0.000 2.106 227 E HA -0.172 4.178 4.350 0.000 0.000 0.192 227 E C 1.814 178.460 176.600 0.078 0.000 0.984 227 E CA 1.001 57.433 56.400 0.053 0.000 0.806 227 E CB -0.061 29.656 29.700 0.028 0.000 0.750 227 E HN 0.400 nan 8.360 nan 0.000 0.458 228 E N 0.444 120.704 120.200 0.100 0.000 2.106 228 E HA -0.150 4.200 4.350 0.000 0.000 0.192 228 E C 1.886 178.696 176.600 0.351 0.000 0.984 228 E CA 0.934 57.426 56.400 0.152 0.000 0.806 228 E CB 0.197 29.929 29.700 0.052 0.000 0.750 228 E HN 0.080 nan 8.360 nan 0.000 0.458 229 V N 1.165 121.274 119.914 0.325 0.000 2.427 229 V HA -0.237 3.883 4.120 0.000 0.000 0.248 229 V C 2.177 178.447 176.094 0.294 0.000 1.051 229 V CA 1.807 64.302 62.300 0.325 0.000 1.048 229 V CB -0.389 31.529 31.823 0.160 0.000 0.666 229 V HN 0.209 nan 8.190 nan 0.000 0.456 230 K N 0.038 120.545 120.400 0.178 0.000 2.113 230 K HA -0.243 4.077 4.320 0.000 0.000 0.208 230 K C 2.165 178.820 176.600 0.093 0.000 1.047 230 K CA 1.493 57.847 56.287 0.112 0.000 0.928 230 K CB -0.219 32.319 32.500 0.063 0.000 0.716 230 K HN 0.211 nan 8.250 nan 0.000 0.446 231 K N -0.192 120.248 120.400 0.066 0.000 2.286 231 K HA -0.121 4.199 4.320 0.000 0.000 0.203 231 K C 1.228 177.690 176.600 -0.231 0.000 1.045 231 K CA 1.281 57.500 56.287 -0.113 0.000 0.935 231 K CB -0.066 32.297 32.500 -0.229 0.000 0.737 231 K HN 0.125 nan 8.250 nan 0.000 0.460 232 F N -0.528 119.439 119.950 0.029 0.000 2.746 232 F HA 0.210 4.737 4.527 0.000 0.000 0.297 232 F C 0.808 176.610 175.800 0.004 0.000 1.113 232 F CA -0.319 57.693 58.000 0.019 0.000 1.367 232 F CB 0.046 39.060 39.000 0.024 0.000 1.111 232 F HN -0.163 nan 8.300 nan 0.000 0.590 233 L N 0.000 121.314 121.223 0.152 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.891 54.840 0.085 0.000 0.813 233 L CB 0.000 42.098 42.059 0.065 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502