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 1nbi_1_D DATA FIRST_RESID 18 DATA SEQUENCE PDQYADGEAA RVWQLYIGDT RSRTAEYKAW LLGLLRQHGC HRVLDVACGT DATA SEQUENCE GVDSIMLVEE GFSVTSVDAS DKMLKYALKE RWNRRKEPAF DKWVIEEANW DATA SEQUENCE LTLDKDVPAG DGFDAVICLG NSFAHLPDSK GDQSEHRLAL KNIASMVRPG DATA SEQUENCE GLLVIDHKNY DYILSTGCAP PGKNIYYKSD LTKDITTSVL TVNNKAHMVT DATA SEQUENCE LDYTVQVPGA GRDGAPGFSK FRLSYYPHCL ASFTELVQEA FGGRCQHSVL DATA SEQUENCE GDFKPYRPGQ AYVPCYFIHV LKKTG 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.297 177.300 -0.005 0.000 1.155 18 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 18 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 19 D N 0.727 121.126 120.400 -0.002 0.000 2.365 19 D HA 0.114 4.753 4.640 -0.002 0.000 0.237 19 D C 0.830 177.152 176.300 0.037 0.000 1.190 19 D CA 0.059 54.078 54.000 0.032 0.000 0.867 19 D CB 0.896 41.706 40.800 0.017 0.000 1.050 19 D HN 0.224 nan 8.370 nan 0.000 0.491 20 Q N 2.285 122.107 119.800 0.036 0.000 2.443 20 Q HA -0.176 4.163 4.340 -0.002 0.000 0.213 20 Q C 0.263 176.042 176.000 -0.368 0.000 0.982 20 Q CA 1.164 56.866 55.803 -0.169 0.000 0.894 20 Q CB 0.025 28.598 28.738 -0.276 0.000 0.947 20 Q HN 0.683 nan 8.270 nan 0.000 0.480 21 Y N -2.206 118.053 120.300 -0.068 0.000 2.507 21 Y HA 0.347 4.896 4.550 -0.002 0.000 0.254 21 Y C 1.652 177.498 175.900 -0.091 0.000 1.171 21 Y CA -0.057 57.982 58.100 -0.103 0.000 1.238 21 Y CB -0.063 38.298 38.460 -0.166 0.000 1.148 21 Y HN 0.050 nan 8.280 nan 0.000 0.525 22 A N 0.918 123.759 122.820 0.035 0.000 1.917 22 A HA -0.241 4.077 4.320 -0.002 0.000 0.219 22 A C 2.044 179.624 177.584 -0.006 0.000 1.182 22 A CA 2.227 54.266 52.037 0.003 0.000 0.633 22 A CB -0.623 18.372 19.000 -0.008 0.000 0.819 22 A HN 0.556 nan 8.150 nan 0.000 0.448 23 D N -1.360 119.034 120.400 -0.010 0.000 2.348 23 D HA 0.093 4.731 4.640 -0.002 0.000 0.216 23 D C 1.230 177.533 176.300 0.005 0.000 0.970 23 D CA 1.065 55.063 54.000 -0.002 0.000 0.889 23 D CB -0.834 39.968 40.800 0.004 0.000 0.912 23 D HN 0.915 nan 8.370 nan 0.000 0.524 24 G N 1.136 109.937 108.800 0.002 0.000 2.249 24 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.273 24 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.273 24 G C 0.769 175.685 174.900 0.027 0.000 1.036 24 G CA 0.440 45.553 45.100 0.020 0.000 0.824 24 G HN 0.326 nan 8.290 nan 0.000 0.504 25 E N -0.604 119.582 120.200 -0.023 0.000 2.190 25 E HA 0.179 4.528 4.350 -0.002 0.000 0.191 25 E C 2.773 179.246 176.600 -0.211 0.000 0.978 25 E CA 1.031 57.418 56.400 -0.021 0.000 0.839 25 E CB -0.293 29.445 29.700 0.064 0.000 0.787 25 E HN 0.706 nan 8.360 nan 0.000 0.473 26 A N 1.516 124.080 122.820 -0.427 0.000 1.855 26 A HA -0.060 4.259 4.320 -0.002 0.000 0.215 26 A C 2.398 180.044 177.584 0.105 0.000 1.191 26 A CA 1.977 53.647 52.037 -0.611 0.000 0.613 26 A CB -0.616 18.127 19.000 -0.428 0.000 0.829 26 A HN 0.246 nan 8.150 nan 0.000 0.442 27 A N 0.412 123.331 122.820 0.165 0.000 1.858 27 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 27 A C 2.201 179.975 177.584 0.317 0.000 1.190 27 A CA 2.169 54.372 52.037 0.276 0.000 0.617 27 A CB -0.611 18.553 19.000 0.274 0.000 0.827 27 A HN 0.646 nan 8.150 nan 0.000 0.443 28 R N 0.166 120.819 120.500 0.256 0.000 2.133 28 R HA -0.165 4.174 4.340 -0.002 0.000 0.247 28 R C 1.317 177.692 176.300 0.126 0.000 1.151 28 R CA 2.616 58.826 56.100 0.184 0.000 0.971 28 R CB -0.587 29.808 30.300 0.158 0.000 0.866 28 R HN 0.656 nan 8.270 nan 0.000 0.447 29 V N -4.093 115.920 119.914 0.165 0.000 3.477 29 V HA 0.145 4.264 4.120 -0.002 0.000 0.297 29 V C 1.782 178.024 176.094 0.247 0.000 1.433 29 V CA -0.525 61.887 62.300 0.187 0.000 1.052 29 V CB -0.594 31.366 31.823 0.227 0.000 0.895 29 V HN 0.381 nan 8.190 nan 0.000 0.438 30 W N 2.877 124.207 121.300 0.050 0.000 2.305 30 W HA -0.288 4.371 4.660 -0.002 0.000 0.308 30 W C 2.452 179.093 176.519 0.203 0.000 1.226 30 W CA 3.319 60.729 57.345 0.109 0.000 1.253 30 W CB -0.145 29.355 29.460 0.067 0.000 1.146 30 W HN 0.594 nan 8.180 nan 0.000 0.507 31 Q N -0.194 119.797 119.800 0.318 0.000 2.133 31 Q HA -0.250 4.089 4.340 -0.002 0.000 0.208 31 Q C 2.080 178.176 176.000 0.159 0.000 0.991 31 Q CA 1.756 57.684 55.803 0.208 0.000 0.867 31 Q CB -1.415 27.386 28.738 0.104 0.000 0.911 31 Q HN 0.324 nan 8.270 nan 0.000 0.417 32 L N -0.510 120.804 121.223 0.152 0.000 2.095 32 L HA -0.054 4.285 4.340 -0.002 0.000 0.204 32 L C 2.468 179.407 176.870 0.115 0.000 1.080 32 L CA 1.240 56.153 54.840 0.121 0.000 0.759 32 L CB -1.020 41.114 42.059 0.126 0.000 0.914 32 L HN 0.150 nan 8.230 nan 0.000 0.439 33 Y N 0.214 120.506 120.300 -0.013 0.000 2.114 33 Y HA -0.285 4.264 4.550 -0.002 0.000 0.282 33 Y C 2.407 178.273 175.900 -0.056 0.000 1.165 33 Y CA 1.714 59.747 58.100 -0.112 0.000 1.148 33 Y CB -0.133 38.106 38.460 -0.368 0.000 0.972 33 Y HN 0.079 nan 8.280 nan 0.000 0.504 34 I N -0.610 120.055 120.570 0.159 0.000 2.286 34 I HA -0.059 4.110 4.170 -0.002 0.000 0.245 34 I C 1.651 177.831 176.117 0.106 0.000 1.104 34 I CA 1.187 62.636 61.300 0.248 0.000 1.397 34 I CB -0.819 37.341 38.000 0.266 0.000 1.072 34 I HN 0.543 nan 8.210 nan 0.000 0.417 35 G N 0.598 109.447 108.800 0.081 0.000 2.445 35 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.212 35 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.212 35 G C -0.716 174.212 174.900 0.048 0.000 1.217 35 G CA -0.252 44.875 45.100 0.045 0.000 1.002 35 G HN 0.241 nan 8.290 nan 0.000 0.574 36 D N 1.202 121.617 120.400 0.025 0.000 2.374 36 D HA 0.487 5.126 4.640 -0.002 0.000 0.240 36 D C 2.115 178.422 176.300 0.013 0.000 1.229 36 D CA 1.124 55.135 54.000 0.019 0.000 0.895 36 D CB 0.684 41.486 40.800 0.003 0.000 1.046 36 D HN 0.731 nan 8.370 nan 0.000 0.498 37 T N 1.402 115.975 114.554 0.030 0.000 2.714 37 T HA -0.325 4.024 4.350 -0.002 0.000 0.268 37 T C 1.915 176.601 174.700 -0.022 0.000 1.036 37 T CA 0.955 63.068 62.100 0.022 0.000 1.148 37 T CB -0.049 68.845 68.868 0.044 0.000 0.856 37 T HN 0.229 nan 8.240 nan 0.000 0.462 38 R N 2.088 122.577 120.500 -0.019 0.000 2.103 38 R HA -0.077 4.262 4.340 -0.002 0.000 0.234 38 R C 3.185 179.447 176.300 -0.064 0.000 1.132 38 R CA 2.033 58.111 56.100 -0.038 0.000 0.925 38 R CB -1.370 28.916 30.300 -0.023 0.000 0.842 38 R HN 0.727 nan 8.270 nan 0.000 0.430 39 S N 0.468 116.138 115.700 -0.051 0.000 2.399 39 S HA -0.206 4.263 4.470 -0.002 0.000 0.231 39 S C 2.069 176.613 174.600 -0.092 0.000 1.022 39 S CA 1.245 59.406 58.200 -0.065 0.000 0.983 39 S CB -0.245 62.928 63.200 -0.044 0.000 0.803 39 S HN 0.321 nan 8.310 nan 0.000 0.480 40 R N 1.201 121.656 120.500 -0.076 0.000 2.082 40 R HA -0.059 4.279 4.340 -0.002 0.000 0.234 40 R C 2.285 178.453 176.300 -0.219 0.000 1.136 40 R CA 2.434 58.485 56.100 -0.082 0.000 0.935 40 R CB -1.433 28.856 30.300 -0.019 0.000 0.842 40 R HN 0.364 nan 8.270 nan 0.000 0.430 41 T N 0.205 114.615 114.554 -0.239 0.000 3.023 41 T HA 0.103 4.452 4.350 -0.002 0.000 0.266 41 T C 1.633 176.111 174.700 -0.370 0.000 1.093 41 T CA 0.823 62.685 62.100 -0.397 0.000 1.129 41 T CB -0.332 68.396 68.868 -0.234 0.000 0.899 41 T HN 0.497 nan 8.240 nan 0.000 0.491 42 A N 1.337 124.020 122.820 -0.228 0.000 1.929 42 A HA -0.158 4.161 4.320 -0.002 0.000 0.221 42 A C 1.364 178.822 177.584 -0.211 0.000 1.211 42 A CA 1.458 53.392 52.037 -0.171 0.000 0.657 42 A CB -0.228 18.702 19.000 -0.117 0.000 0.827 42 A HN 0.375 nan 8.150 nan 0.000 0.462 43 E N -1.688 118.348 120.200 -0.274 0.000 2.280 43 E HA 0.376 4.725 4.350 -0.002 0.000 0.264 43 E C 0.168 176.460 176.600 -0.514 0.000 1.064 43 E CA -0.376 55.858 56.400 -0.278 0.000 0.900 43 E CB 0.607 30.216 29.700 -0.151 0.000 1.123 43 E HN 0.559 nan 8.360 nan 0.000 0.418 44 Y N -0.465 119.585 120.300 -0.417 0.000 2.462 44 Y HA 0.255 4.804 4.550 -0.002 0.000 0.293 44 Y C 1.573 177.395 175.900 -0.129 0.000 1.195 44 Y CA -0.147 57.627 58.100 -0.543 0.000 1.276 44 Y CB -0.041 37.548 38.460 -1.452 0.000 1.082 44 Y HN 0.315 nan 8.280 nan 0.000 0.514 45 K N 1.307 121.506 120.400 -0.334 0.000 2.147 45 K HA -0.130 4.189 4.320 -0.002 0.000 0.205 45 K C 1.940 178.510 176.600 -0.051 0.000 1.049 45 K CA 1.150 57.319 56.287 -0.195 0.000 0.936 45 K CB -0.178 32.186 32.500 -0.227 0.000 0.722 45 K HN 0.496 nan 8.250 nan 0.000 0.446 46 A N 0.798 123.595 122.820 -0.039 0.000 1.843 46 A HA -0.150 4.169 4.320 -0.002 0.000 0.213 46 A C 1.935 179.550 177.584 0.052 0.000 1.202 46 A CA 1.114 53.153 52.037 0.003 0.000 0.607 46 A CB -1.180 17.819 19.000 -0.002 0.000 0.847 46 A HN 0.655 nan 8.150 nan 0.000 0.445 47 W N 0.599 121.828 121.300 -0.117 0.000 2.315 47 W HA -0.259 4.399 4.660 -0.002 0.000 0.323 47 W C 1.751 178.256 176.519 -0.024 0.000 1.233 47 W CA 2.294 59.587 57.345 -0.087 0.000 1.267 47 W CB -0.577 28.740 29.460 -0.238 0.000 1.160 47 W HN 0.282 nan 8.180 nan 0.000 0.474 48 L N 0.814 122.109 121.223 0.119 0.000 1.955 48 L HA -0.243 4.096 4.340 -0.002 0.000 0.213 48 L C 2.478 179.225 176.870 -0.206 0.000 1.072 48 L CA 1.963 56.699 54.840 -0.174 0.000 0.755 48 L CB -1.712 40.494 42.059 0.245 0.000 0.888 48 L HN 0.132 nan 8.230 nan 0.000 0.432 49 L N -0.265 120.919 121.223 -0.066 0.000 2.089 49 L HA -0.220 4.119 4.340 -0.002 0.000 0.213 49 L C 2.472 179.343 176.870 0.003 0.000 1.079 49 L CA 2.094 56.940 54.840 0.009 0.000 0.758 49 L CB -2.165 39.923 42.059 0.048 0.000 0.891 49 L HN 0.527 nan 8.230 nan 0.000 0.433 50 G N -0.882 107.871 108.800 -0.079 0.000 2.403 50 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 50 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 50 G C 1.637 176.466 174.900 -0.118 0.000 1.154 50 G CA 0.521 45.572 45.100 -0.082 0.000 0.784 50 G HN 0.320 nan 8.290 nan 0.000 0.538 51 L N 0.627 121.679 121.223 -0.285 0.000 2.093 51 L HA 0.176 4.515 4.340 -0.002 0.000 0.208 51 L C 2.624 179.430 176.870 -0.107 0.000 1.085 51 L CA 1.268 55.943 54.840 -0.274 0.000 0.755 51 L CB -0.437 41.239 42.059 -0.638 0.000 0.904 51 L HN 0.212 nan 8.230 nan 0.000 0.435 52 L N -1.066 120.099 121.223 -0.096 0.000 2.072 52 L HA -0.134 4.205 4.340 -0.002 0.000 0.205 52 L C 2.693 179.639 176.870 0.127 0.000 1.079 52 L CA 1.151 56.007 54.840 0.028 0.000 0.752 52 L CB -0.657 41.474 42.059 0.121 0.000 0.906 52 L HN 0.174 nan 8.230 nan 0.000 0.436 53 R N 0.154 120.724 120.500 0.116 0.000 2.096 53 R HA -0.215 4.124 4.340 -0.002 0.000 0.235 53 R C 2.297 178.628 176.300 0.052 0.000 1.127 53 R CA 1.461 57.603 56.100 0.070 0.000 0.968 53 R CB -0.392 29.932 30.300 0.040 0.000 0.861 53 R HN 0.366 nan 8.270 nan 0.000 0.440 54 Q N 0.338 120.180 119.800 0.069 0.000 2.197 54 Q HA -0.201 4.138 4.340 -0.002 0.000 0.207 54 Q C 0.714 176.683 176.000 -0.052 0.000 0.984 54 Q CA 1.723 57.536 55.803 0.016 0.000 0.869 54 Q CB 0.069 28.831 28.738 0.040 0.000 0.906 54 Q HN 0.501 nan 8.270 nan 0.000 0.426 55 H N -1.556 117.494 119.070 -0.034 0.000 2.549 55 H HA 0.344 4.899 4.556 -0.002 0.000 0.279 55 H C 0.412 175.734 175.328 -0.010 0.000 1.018 55 H CA 0.400 56.434 56.048 -0.024 0.000 1.175 55 H CB 0.796 30.543 29.762 -0.026 0.000 1.485 55 H HN 0.368 nan 8.280 nan 0.000 0.543 56 G N 1.072 109.927 108.800 0.090 0.000 2.359 56 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.298 56 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.298 56 G C -0.224 174.726 174.900 0.084 0.000 1.030 56 G CA 0.257 45.384 45.100 0.045 0.000 1.149 56 G HN 0.470 nan 8.290 nan 0.000 0.512 57 C N 0.634 120.012 119.300 0.130 0.000 2.246 57 C HA 0.496 4.955 4.460 -0.002 0.000 0.329 57 C C 1.474 176.607 174.990 0.238 0.000 1.221 57 C CA -0.502 58.617 59.018 0.168 0.000 1.697 57 C CB 0.112 27.943 27.740 0.152 0.000 2.312 57 C HN 0.690 nan 8.230 nan 0.000 0.509 58 H N 1.650 120.764 119.070 0.073 0.000 2.422 58 H HA 0.219 4.774 4.556 -0.002 0.000 0.303 58 H C 0.881 176.291 175.328 0.136 0.000 1.033 58 H CA 0.090 56.158 56.048 0.035 0.000 1.335 58 H CB 0.331 30.070 29.762 -0.038 0.000 1.458 58 H HN 0.506 nan 8.280 nan 0.000 0.556 59 R N 2.066 122.652 120.500 0.143 0.000 2.220 59 R HA 0.270 4.609 4.340 -0.002 0.000 0.340 59 R C -1.197 175.261 176.300 0.264 0.000 1.076 59 R CA -0.252 55.929 56.100 0.136 0.000 0.920 59 R CB 1.009 31.377 30.300 0.113 0.000 1.062 59 R HN 0.007 nan 8.270 nan 0.000 0.469 60 V N 5.221 125.265 119.914 0.216 0.000 2.715 60 V HA 0.433 4.552 4.120 -0.002 0.000 0.310 60 V C -0.692 175.409 176.094 0.011 0.000 1.054 60 V CA -0.996 61.379 62.300 0.125 0.000 0.928 60 V CB 2.038 33.875 31.823 0.022 0.000 1.007 60 V HN 0.529 nan 8.190 nan 0.000 0.437 61 L N 2.940 124.003 121.223 -0.266 0.000 2.349 61 L HA 0.684 5.023 4.340 -0.002 0.000 0.278 61 L C -0.867 175.840 176.870 -0.270 0.000 0.996 61 L CA -0.033 54.507 54.840 -0.500 0.000 0.825 61 L CB 1.717 42.885 42.059 -1.485 0.000 1.243 61 L HN 0.661 nan 8.230 nan 0.000 0.412 62 D N 3.682 124.004 120.400 -0.129 0.000 2.467 62 D HA 0.173 4.812 4.640 -0.002 0.000 0.220 62 D C 0.967 177.264 176.300 -0.004 0.000 1.103 62 D CA -0.264 53.705 54.000 -0.052 0.000 0.886 62 D CB 1.320 42.122 40.800 0.002 0.000 1.025 62 D HN 0.439 nan 8.370 nan 0.000 0.514 63 V N 1.852 121.769 119.914 0.005 0.000 3.510 63 V HA 0.286 4.404 4.120 -0.002 0.000 0.270 63 V C 1.103 177.383 176.094 0.309 0.000 1.201 63 V CA 0.897 63.285 62.300 0.146 0.000 1.166 63 V CB -0.635 31.270 31.823 0.137 0.000 0.825 63 V HN 0.499 nan 8.190 nan 0.000 0.484 64 A N -1.384 121.544 122.820 0.181 0.000 2.610 64 A HA 0.318 4.637 4.320 -0.002 0.000 0.290 64 A C 1.448 179.068 177.584 0.060 0.000 1.001 64 A CA 0.411 52.553 52.037 0.175 0.000 1.004 64 A CB -0.508 18.614 19.000 0.203 0.000 1.220 64 A HN 0.481 nan 8.150 nan 0.000 0.507 65 C N -0.323 119.008 119.300 0.053 0.000 2.366 65 C HA -0.018 4.441 4.460 -0.002 0.000 0.271 65 C C 2.378 177.380 174.990 0.019 0.000 1.152 65 C CA 2.331 61.387 59.018 0.064 0.000 1.809 65 C CB -1.334 26.451 27.740 0.075 0.000 2.107 65 C HN 1.976 nan 8.230 nan 0.000 0.455 66 G N -0.601 108.141 108.800 -0.096 0.000 2.614 66 G HA2 -0.424 3.535 3.960 -0.002 0.000 0.303 66 G HA3 -0.424 3.535 3.960 -0.002 0.000 0.303 66 G C 1.012 175.839 174.900 -0.121 0.000 1.270 66 G CA 1.969 46.940 45.100 -0.215 0.000 0.988 66 G HN 1.357 nan 8.290 nan 0.000 0.551 67 T N -0.891 113.609 114.554 -0.091 0.000 2.977 67 T HA 0.310 4.659 4.350 -0.002 0.000 0.271 67 T C 2.550 177.353 174.700 0.172 0.000 1.105 67 T CA 2.029 64.173 62.100 0.073 0.000 1.116 67 T CB -0.217 68.744 68.868 0.155 0.000 0.878 67 T HN 2.758 nan 8.240 nan 0.000 0.509 68 G N -0.116 108.795 108.800 0.185 0.000 2.179 68 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.220 68 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.220 68 G C 0.882 175.940 174.900 0.262 0.000 0.990 68 G CA 0.095 45.386 45.100 0.319 0.000 0.646 68 G HN 0.425 nan 8.290 nan 0.000 0.517 69 V N 1.216 121.256 119.914 0.211 0.000 2.223 69 V HA -0.306 3.813 4.120 -0.002 0.000 0.253 69 V C 2.588 178.736 176.094 0.091 0.000 1.061 69 V CA 3.023 65.422 62.300 0.165 0.000 1.035 69 V CB -0.465 31.474 31.823 0.193 0.000 0.653 69 V HN 0.457 nan 8.190 nan 0.000 0.454 70 D N -0.939 119.514 120.400 0.088 0.000 2.144 70 D HA -0.120 4.519 4.640 -0.002 0.000 0.199 70 D C 2.436 178.694 176.300 -0.071 0.000 0.984 70 D CA 1.610 55.632 54.000 0.037 0.000 0.834 70 D CB -0.250 40.597 40.800 0.079 0.000 0.955 70 D HN 0.382 nan 8.370 nan 0.000 0.465 71 S N -0.457 115.211 115.700 -0.053 0.000 2.368 71 S HA -0.071 4.397 4.470 -0.002 0.000 0.224 71 S C 2.111 176.384 174.600 -0.544 0.000 1.029 71 S CA 0.449 58.531 58.200 -0.198 0.000 0.988 71 S CB -0.158 63.094 63.200 0.086 0.000 0.838 71 S HN 0.173 nan 8.310 nan 0.000 0.462 72 I N 1.460 121.775 120.570 -0.424 0.000 2.127 72 I HA -0.255 3.914 4.170 -0.002 0.000 0.241 72 I C 2.589 178.489 176.117 -0.361 0.000 1.075 72 I CA 1.603 62.596 61.300 -0.513 0.000 1.334 72 I CB -0.351 37.659 38.000 0.017 0.000 1.040 72 I HN 0.416 nan 8.210 nan 0.000 0.405 73 M N 0.832 120.311 119.600 -0.201 0.000 2.180 73 M HA -0.288 4.190 4.480 -0.002 0.000 0.260 73 M C 2.459 178.620 176.300 -0.232 0.000 1.071 73 M CA 2.188 57.394 55.300 -0.158 0.000 1.096 73 M CB -0.445 32.076 32.600 -0.132 0.000 1.276 73 M HN 0.193 nan 8.290 nan 0.000 0.426 74 L N -0.231 120.769 121.223 -0.371 0.000 2.064 74 L HA -0.291 4.048 4.340 -0.002 0.000 0.216 74 L C 2.502 179.233 176.870 -0.232 0.000 1.077 74 L CA 1.601 56.091 54.840 -0.582 0.000 0.766 74 L CB -1.285 40.292 42.059 -0.805 0.000 0.890 74 L HN 0.314 nan 8.230 nan 0.000 0.435 75 V N -0.064 119.600 119.914 -0.415 0.000 2.261 75 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 75 V C 2.431 178.394 176.094 -0.219 0.000 1.047 75 V CA 1.938 63.958 62.300 -0.466 0.000 1.015 75 V CB -0.337 30.849 31.823 -1.061 0.000 0.642 75 V HN 0.458 nan 8.190 nan 0.000 0.446 76 E N -0.559 119.548 120.200 -0.155 0.000 2.204 76 E HA -0.172 4.176 4.350 -0.002 0.000 0.195 76 E C 1.464 178.101 176.600 0.062 0.000 0.990 76 E CA 0.714 57.131 56.400 0.028 0.000 0.821 76 E CB 0.015 29.757 29.700 0.071 0.000 0.750 76 E HN 0.489 nan 8.360 nan 0.000 0.477 77 E N -0.037 120.223 120.200 0.099 0.000 2.320 77 E HA 0.070 4.419 4.350 -0.002 0.000 0.189 77 E C 0.233 177.005 176.600 0.288 0.000 1.100 77 E CA 0.092 56.626 56.400 0.224 0.000 1.009 77 E CB 0.185 30.077 29.700 0.320 0.000 1.145 77 E HN 0.310 nan 8.360 nan 0.000 0.454 78 G N 1.442 110.333 108.800 0.152 0.000 2.359 78 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.298 78 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.298 78 G C -0.275 174.609 174.900 -0.025 0.000 1.030 78 G CA 0.217 45.349 45.100 0.052 0.000 1.149 78 G HN 0.162 nan 8.290 nan 0.000 0.512 79 F N -0.600 119.276 119.950 -0.123 0.000 2.594 79 F HA 0.738 5.264 4.527 -0.002 0.000 0.335 79 F C 0.835 176.420 175.800 -0.357 0.000 1.058 79 F CA -0.835 57.039 58.000 -0.211 0.000 0.981 79 F CB 2.102 40.994 39.000 -0.179 0.000 1.289 79 F HN 0.094 nan 8.300 nan 0.000 0.490 80 S N 1.915 117.396 115.700 -0.364 0.000 2.543 80 S HA 0.498 4.967 4.470 -0.002 0.000 0.299 80 S C -1.199 173.360 174.600 -0.068 0.000 1.125 80 S CA -0.466 57.564 58.200 -0.283 0.000 1.098 80 S CB -0.175 62.770 63.200 -0.424 0.000 1.063 80 S HN 0.547 nan 8.310 nan 0.000 0.493 81 V N 4.993 124.874 119.914 -0.055 0.000 2.495 81 V HA 0.857 4.975 4.120 -0.002 0.000 0.298 81 V C -0.233 175.931 176.094 0.117 0.000 1.031 81 V CA -0.178 62.109 62.300 -0.022 0.000 0.871 81 V CB 1.832 33.537 31.823 -0.196 0.000 0.988 81 V HN 0.793 nan 8.190 nan 0.000 0.432 82 T N 4.251 118.910 114.554 0.176 0.000 2.812 82 T HA 0.713 5.062 4.350 -0.002 0.000 0.282 82 T C -0.490 174.312 174.700 0.170 0.000 0.990 82 T CA -0.193 62.051 62.100 0.241 0.000 0.960 82 T CB 1.071 70.105 68.868 0.276 0.000 0.948 82 T HN 1.061 nan 8.240 nan 0.000 0.438 83 S N 3.435 119.282 115.700 0.244 0.000 2.500 83 S HA 0.801 5.269 4.470 -0.002 0.000 0.301 83 S C -0.137 174.510 174.600 0.077 0.000 1.092 83 S CA -0.816 57.488 58.200 0.173 0.000 1.030 83 S CB 1.430 64.837 63.200 0.346 0.000 1.031 83 S HN 1.263 nan 8.310 nan 0.000 0.483 84 V N -1.086 118.852 119.914 0.041 0.000 2.962 84 V HA 0.869 4.987 4.120 -0.002 0.000 0.313 84 V C -1.230 174.864 176.094 -0.001 0.000 1.099 84 V CA -0.624 61.681 62.300 0.010 0.000 0.971 84 V CB 2.069 33.904 31.823 0.020 0.000 1.028 84 V HN 0.969 nan 8.190 nan 0.000 0.430 85 D N 1.254 121.617 120.400 -0.062 0.000 2.654 85 D HA 0.600 5.239 4.640 -0.002 0.000 0.231 85 D C 0.359 176.549 176.300 -0.183 0.000 1.239 85 D CA 0.118 54.042 54.000 -0.126 0.000 0.790 85 D CB 2.711 43.418 40.800 -0.155 0.000 1.480 85 D HN 0.845 nan 8.370 nan 0.000 0.442 86 A N 1.481 124.140 122.820 -0.268 0.000 2.021 86 A HA 0.084 4.403 4.320 -0.002 0.000 0.216 86 A C 1.051 178.500 177.584 -0.226 0.000 1.163 86 A CA 0.561 52.444 52.037 -0.256 0.000 0.676 86 A CB 0.131 18.928 19.000 -0.338 0.000 0.818 86 A HN 0.247 nan 8.150 nan 0.000 0.453 87 S N 0.932 116.470 115.700 -0.270 0.000 2.415 87 S HA 0.293 4.761 4.470 -0.002 0.000 0.313 87 S C 0.743 175.197 174.600 -0.244 0.000 1.067 87 S CA -0.152 57.894 58.200 -0.257 0.000 1.099 87 S CB 0.239 63.222 63.200 -0.361 0.000 0.991 87 S HN 0.495 nan 8.310 nan 0.000 0.491 88 D N 4.742 125.025 120.400 -0.195 0.000 2.149 88 D HA -0.168 4.471 4.640 -0.002 0.000 0.198 88 D C 1.514 177.667 176.300 -0.244 0.000 0.990 88 D CA 1.125 55.007 54.000 -0.197 0.000 0.839 88 D CB -0.096 40.608 40.800 -0.161 0.000 0.948 88 D HN 0.378 nan 8.370 nan 0.000 0.460 89 K N -0.656 119.604 120.400 -0.234 0.000 2.113 89 K HA -0.034 4.284 4.320 -0.002 0.000 0.208 89 K C 2.057 178.428 176.600 -0.383 0.000 1.047 89 K CA 1.199 57.318 56.287 -0.280 0.000 0.928 89 K CB -0.150 32.252 32.500 -0.162 0.000 0.716 89 K HN 0.206 nan 8.250 nan 0.000 0.446 90 M N -0.969 118.433 119.600 -0.330 0.000 2.325 90 M HA -0.020 4.459 4.480 -0.002 0.000 0.265 90 M C 1.794 177.947 176.300 -0.244 0.000 1.094 90 M CA 0.738 55.846 55.300 -0.319 0.000 1.161 90 M CB -0.485 31.821 32.600 -0.491 0.000 1.358 90 M HN 0.087 nan 8.290 nan 0.000 0.446 91 L N 1.739 122.813 121.223 -0.247 0.000 2.079 91 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 91 L C 2.528 179.285 176.870 -0.189 0.000 1.081 91 L CA 1.878 56.601 54.840 -0.194 0.000 0.752 91 L CB -0.896 41.050 42.059 -0.189 0.000 0.896 91 L HN 0.351 nan 8.230 nan 0.000 0.433 92 K N -2.017 118.229 120.400 -0.257 0.000 2.103 92 K HA -0.260 4.059 4.320 -0.002 0.000 0.207 92 K C 2.011 178.515 176.600 -0.160 0.000 1.048 92 K CA 1.831 57.964 56.287 -0.256 0.000 0.930 92 K CB -0.751 31.538 32.500 -0.351 0.000 0.716 92 K HN 0.206 nan 8.250 nan 0.000 0.444 93 Y N 1.402 121.666 120.300 -0.060 0.000 2.242 93 Y HA -0.008 4.540 4.550 -0.002 0.000 0.291 93 Y C 2.840 178.745 175.900 0.008 0.000 1.137 93 Y CA 0.458 58.551 58.100 -0.012 0.000 1.181 93 Y CB -0.855 37.605 38.460 -0.000 0.000 0.989 93 Y HN 0.245 nan 8.280 nan 0.000 0.527 94 A N 0.209 123.097 122.820 0.112 0.000 1.845 94 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 94 A C 2.234 179.768 177.584 -0.084 0.000 1.195 94 A CA 1.514 53.577 52.037 0.045 0.000 0.616 94 A CB -1.065 17.899 19.000 -0.061 0.000 0.832 94 A HN 0.282 nan 8.150 nan 0.000 0.443 95 L N -0.162 120.970 121.223 -0.153 0.000 1.997 95 L HA -0.256 4.083 4.340 -0.002 0.000 0.216 95 L C 2.357 179.236 176.870 0.016 0.000 1.074 95 L CA 2.463 57.218 54.840 -0.143 0.000 0.763 95 L CB -1.453 40.525 42.059 -0.135 0.000 0.890 95 L HN 0.463 nan 8.230 nan 0.000 0.434 96 K N -0.467 119.975 120.400 0.069 0.000 2.032 96 K HA -0.290 4.028 4.320 -0.002 0.000 0.218 96 K C 2.038 178.756 176.600 0.198 0.000 1.054 96 K CA 2.120 58.497 56.287 0.149 0.000 0.941 96 K CB -0.132 32.485 32.500 0.195 0.000 0.720 96 K HN 0.178 nan 8.250 nan 0.000 0.449 97 E N 0.534 120.854 120.200 0.200 0.000 2.049 97 E HA -0.242 4.107 4.350 -0.002 0.000 0.198 97 E C 1.962 178.718 176.600 0.260 0.000 1.007 97 E CA 1.719 58.260 56.400 0.236 0.000 0.809 97 E CB -0.091 29.835 29.700 0.377 0.000 0.749 97 E HN 0.179 nan 8.360 nan 0.000 0.450 98 R N -0.417 120.290 120.500 0.345 0.000 2.112 98 R HA -0.204 4.134 4.340 -0.002 0.000 0.242 98 R C 2.407 178.891 176.300 0.306 0.000 1.137 98 R CA 1.965 58.342 56.100 0.462 0.000 0.944 98 R CB -0.803 29.605 30.300 0.181 0.000 0.857 98 R HN 0.514 nan 8.270 nan 0.000 0.435 99 W N 1.648 122.985 121.300 0.061 0.000 2.335 99 W HA -0.255 4.404 4.660 -0.002 0.000 0.311 99 W C 1.357 177.880 176.519 0.007 0.000 1.213 99 W CA 1.737 59.100 57.345 0.030 0.000 1.274 99 W CB -0.400 29.066 29.460 0.010 0.000 1.148 99 W HN 0.213 nan 8.180 nan 0.000 0.498 100 N N 0.594 119.344 118.700 0.083 0.000 2.036 100 N HA -0.217 4.521 4.740 -0.002 0.000 0.195 100 N C 1.285 176.666 175.510 -0.216 0.000 1.037 100 N CA 2.001 55.009 53.050 -0.069 0.000 0.855 100 N CB -0.898 37.588 38.487 -0.002 0.000 1.033 100 N HN 0.245 nan 8.380 nan 0.000 0.423 101 R N 1.115 121.449 120.500 -0.277 0.000 2.721 101 R HA 0.207 4.545 4.340 -0.002 0.000 0.296 101 R C 1.231 177.382 176.300 -0.249 0.000 1.174 101 R CA -0.167 55.679 56.100 -0.423 0.000 1.129 101 R CB 0.053 29.754 30.300 -0.999 0.000 1.316 101 R HN 0.293 nan 8.270 nan 0.000 0.571 102 R N 1.269 121.645 120.500 -0.206 0.000 2.316 102 R HA -0.047 4.292 4.340 -0.002 0.000 0.202 102 R C 0.719 176.955 176.300 -0.106 0.000 1.029 102 R CA 1.146 57.169 56.100 -0.127 0.000 1.018 102 R CB 0.133 30.219 30.300 -0.357 0.000 0.888 102 R HN 0.139 nan 8.270 nan 0.000 0.471 103 K N 0.732 121.053 120.400 -0.132 0.000 2.262 103 K HA 0.023 4.342 4.320 -0.002 0.000 0.200 103 K C -0.125 176.467 176.600 -0.012 0.000 1.049 103 K CA 0.470 56.707 56.287 -0.084 0.000 0.979 103 K CB 0.251 32.688 32.500 -0.104 0.000 0.773 103 K HN 0.339 nan 8.250 nan 0.000 0.474 104 E N 1.892 122.100 120.200 0.015 0.000 2.328 104 E HA -0.016 4.332 4.350 -0.002 0.000 0.265 104 E C -2.122 174.568 176.600 0.150 0.000 1.057 104 E CA -1.569 54.883 56.400 0.087 0.000 0.916 104 E CB 0.596 30.373 29.700 0.128 0.000 0.993 104 E HN -0.029 nan 8.360 nan 0.000 0.446 105 P HA -0.348 nan 4.420 nan 0.000 0.220 105 P C 1.172 178.547 177.300 0.126 0.000 1.155 105 P CA 1.998 65.156 63.100 0.097 0.000 0.880 105 P CB 0.173 31.913 31.700 0.067 0.000 0.790 106 A N -1.599 121.306 122.820 0.142 0.000 1.865 106 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 106 A C 2.092 179.741 177.584 0.108 0.000 1.191 106 A CA 1.794 53.890 52.037 0.098 0.000 0.623 106 A CB -1.794 17.256 19.000 0.083 0.000 0.826 106 A HN 0.091 nan 8.150 nan 0.000 0.444 107 F N 0.442 120.462 119.950 0.117 0.000 2.134 107 F HA -0.164 4.361 4.527 -0.002 0.000 0.299 107 F C 2.260 178.194 175.800 0.222 0.000 1.097 107 F CA 1.860 59.994 58.000 0.223 0.000 1.264 107 F CB -0.222 38.897 39.000 0.198 0.000 1.001 107 F HN 0.399 nan 8.300 nan 0.000 0.479 108 D N 0.209 120.794 120.400 0.308 0.000 2.309 108 D HA -0.182 4.457 4.640 -0.002 0.000 0.212 108 D C 1.544 177.949 176.300 0.174 0.000 0.968 108 D CA 1.007 55.127 54.000 0.200 0.000 0.882 108 D CB -0.022 40.854 40.800 0.126 0.000 0.918 108 D HN 0.240 nan 8.370 nan 0.000 0.503 109 K N -0.761 119.741 120.400 0.171 0.000 2.374 109 K HA 0.042 4.361 4.320 -0.002 0.000 0.196 109 K C 0.073 176.782 176.600 0.183 0.000 1.023 109 K CA -0.541 55.827 56.287 0.134 0.000 1.103 109 K CB 0.317 32.867 32.500 0.084 0.000 0.848 109 K HN 0.067 nan 8.250 nan 0.000 0.528 110 W N 1.320 122.606 121.300 -0.024 0.000 2.238 110 W HA 0.265 4.924 4.660 -0.002 0.000 0.321 110 W C -0.881 175.637 176.519 -0.001 0.000 1.293 110 W CA -0.891 56.415 57.345 -0.064 0.000 1.204 110 W CB 0.453 29.815 29.460 -0.163 0.000 1.167 110 W HN -0.404 nan 8.180 nan 0.000 0.553 111 V N 8.943 129.142 119.914 0.474 0.000 2.357 111 V HA 0.356 4.475 4.120 -0.002 0.000 0.284 111 V C -0.049 176.028 176.094 -0.029 0.000 1.018 111 V CA -0.780 61.603 62.300 0.137 0.000 0.841 111 V CB 1.063 32.983 31.823 0.161 0.000 0.991 111 V HN 0.333 nan 8.190 nan 0.000 0.437 112 I N 5.504 125.916 120.570 -0.264 0.000 2.418 112 I HA 0.603 4.771 4.170 -0.002 0.000 0.287 112 I C -0.451 175.572 176.117 -0.157 0.000 1.008 112 I CA -0.321 60.798 61.300 -0.302 0.000 1.104 112 I CB 1.691 39.336 38.000 -0.592 0.000 1.264 112 I HN 0.523 nan 8.210 nan 0.000 0.438 113 E N 4.832 124.980 120.200 -0.088 0.000 2.449 113 E HA 0.442 4.790 4.350 -0.002 0.000 0.278 113 E C -1.251 175.311 176.600 -0.065 0.000 0.992 113 E CA -0.861 55.499 56.400 -0.066 0.000 0.807 113 E CB 1.866 31.552 29.700 -0.024 0.000 1.350 113 E HN 0.446 nan 8.360 nan 0.000 0.462 114 E N 0.153 120.312 120.200 -0.067 0.000 2.277 114 E HA 0.686 5.034 4.350 -0.002 0.000 0.274 114 E C -0.778 175.790 176.600 -0.054 0.000 1.022 114 E CA -0.608 55.745 56.400 -0.078 0.000 0.853 114 E CB 1.562 31.208 29.700 -0.090 0.000 1.086 114 E HN 0.500 nan 8.360 nan 0.000 0.397 115 A N 2.895 125.673 122.820 -0.069 0.000 2.597 115 A HA 0.445 4.763 4.320 -0.002 0.000 0.292 115 A C -1.655 175.867 177.584 -0.103 0.000 1.057 115 A CA -0.826 51.185 52.037 -0.043 0.000 0.674 115 A CB 1.731 20.739 19.000 0.014 0.000 1.278 115 A HN 0.524 nan 8.150 nan 0.000 0.416 116 N N 0.744 119.396 118.700 -0.080 0.000 2.352 116 N HA 0.260 4.999 4.740 -0.002 0.000 0.291 116 N C 0.415 175.924 175.510 -0.001 0.000 1.040 116 N CA -0.607 52.340 53.050 -0.173 0.000 0.864 116 N CB 0.834 39.233 38.487 -0.146 0.000 1.440 116 N HN 0.644 nan 8.380 nan 0.000 0.483 117 W N 2.525 123.836 121.300 0.019 0.000 2.290 117 W HA -0.201 4.458 4.660 -0.002 0.000 0.318 117 W C 1.731 178.271 176.519 0.036 0.000 1.248 117 W CA 0.185 57.553 57.345 0.040 0.000 1.263 117 W CB -1.007 28.508 29.460 0.092 0.000 1.147 117 W HN 0.484 nan 8.180 nan 0.000 0.494 118 L N 0.134 121.495 121.223 0.229 0.000 2.137 118 L HA -0.177 4.162 4.340 -0.002 0.000 0.213 118 L C 2.171 179.099 176.870 0.097 0.000 1.085 118 L CA 2.536 57.461 54.840 0.141 0.000 0.760 118 L CB -2.101 40.005 42.059 0.079 0.000 0.893 118 L HN 0.221 nan 8.230 nan 0.000 0.434 119 T N -4.917 109.684 114.554 0.080 0.000 3.339 119 T HA 0.129 4.478 4.350 -0.002 0.000 0.292 119 T C 1.426 176.166 174.700 0.068 0.000 1.012 119 T CA -0.312 61.822 62.100 0.057 0.000 0.937 119 T CB -0.032 68.853 68.868 0.028 0.000 1.164 119 T HN -0.064 nan 8.240 nan 0.000 0.509 120 L N 3.203 124.489 121.223 0.105 0.000 2.013 120 L HA -0.078 4.261 4.340 -0.002 0.000 0.212 120 L C 2.106 179.027 176.870 0.086 0.000 1.073 120 L CA 2.619 57.527 54.840 0.113 0.000 0.753 120 L CB -0.854 41.296 42.059 0.152 0.000 0.890 120 L HN 0.571 nan 8.230 nan 0.000 0.432 121 D N -0.794 119.650 120.400 0.073 0.000 2.191 121 D HA -0.282 4.356 4.640 -0.002 0.000 0.195 121 D C 1.664 177.998 176.300 0.057 0.000 1.003 121 D CA 2.128 56.165 54.000 0.062 0.000 0.867 121 D CB -0.417 40.411 40.800 0.046 0.000 0.926 121 D HN 0.430 nan 8.370 nan 0.000 0.450 122 K N -0.502 119.928 120.400 0.049 0.000 2.335 122 K HA 0.140 4.459 4.320 -0.002 0.000 0.195 122 K C 1.446 178.070 176.600 0.040 0.000 1.058 122 K CA 0.441 56.752 56.287 0.039 0.000 0.988 122 K CB 0.240 32.757 32.500 0.028 0.000 0.880 122 K HN -0.047 nan 8.250 nan 0.000 0.513 123 D N 0.959 121.386 120.400 0.044 0.000 2.084 123 D HA -0.074 4.565 4.640 -0.002 0.000 0.194 123 D C 0.064 176.397 176.300 0.055 0.000 0.990 123 D CA 1.074 55.097 54.000 0.039 0.000 0.826 123 D CB 0.132 40.953 40.800 0.035 0.000 0.971 123 D HN -0.075 nan 8.370 nan 0.000 0.453 124 V N 3.388 123.351 119.914 0.082 0.000 2.326 124 V HA 0.224 4.343 4.120 -0.002 0.000 0.281 124 V C -2.353 173.821 176.094 0.133 0.000 1.015 124 V CA -1.418 60.953 62.300 0.119 0.000 0.823 124 V CB 1.772 33.684 31.823 0.148 0.000 1.009 124 V HN 0.003 nan 8.190 nan 0.000 0.436 125 P HA 0.247 nan 4.420 nan 0.000 0.277 125 P C 0.497 177.846 177.300 0.083 0.000 1.354 125 P CA -0.049 63.099 63.100 0.080 0.000 0.891 125 P CB 1.569 33.298 31.700 0.048 0.000 1.058 126 A N 4.288 127.173 122.820 0.108 0.000 1.872 126 A HA 0.178 4.497 4.320 -0.002 0.000 0.214 126 A C 1.890 179.442 177.584 -0.053 0.000 1.187 126 A CA 1.873 53.946 52.037 0.060 0.000 0.614 126 A CB -1.530 17.577 19.000 0.179 0.000 0.826 126 A HN 0.582 nan 8.150 nan 0.000 0.442 127 G N 0.684 109.480 108.800 -0.006 0.000 4.230 127 G HA2 -0.530 3.429 3.960 -0.002 0.000 0.340 127 G HA3 -0.530 3.429 3.960 -0.002 0.000 0.340 127 G C 1.056 175.935 174.900 -0.035 0.000 1.315 127 G CA 1.472 46.560 45.100 -0.020 0.000 1.033 127 G HN 0.828 nan 8.290 nan 0.000 0.741 128 D N 1.906 122.259 120.400 -0.078 0.000 2.162 128 D HA 0.339 4.978 4.640 -0.002 0.000 0.203 128 D C 1.415 177.665 176.300 -0.084 0.000 0.967 128 D CA 2.018 55.972 54.000 -0.076 0.000 0.840 128 D CB -0.361 40.382 40.800 -0.095 0.000 0.972 128 D HN 2.157 nan 8.370 nan 0.000 0.482 129 G N -0.349 108.345 108.800 -0.177 0.000 2.541 129 G HA2 0.061 4.020 3.960 -0.002 0.000 0.686 129 G HA3 0.061 4.020 3.960 -0.002 0.000 0.686 129 G C -1.157 173.569 174.900 -0.291 0.000 1.286 129 G CA -0.602 44.424 45.100 -0.122 0.000 0.894 129 G HN 0.138 nan 8.290 nan 0.000 0.575 130 F N 0.011 119.988 119.950 0.044 0.000 2.483 130 F HA 0.537 5.063 4.527 -0.002 0.000 0.329 130 F C 1.377 177.203 175.800 0.043 0.000 1.064 130 F CA -0.616 57.410 58.000 0.043 0.000 0.986 130 F CB 1.339 40.363 39.000 0.040 0.000 1.218 130 F HN 0.401 nan 8.300 nan 0.000 0.484 131 D N 0.844 121.384 120.400 0.233 0.000 2.117 131 D HA 0.100 4.738 4.640 -0.002 0.000 0.198 131 D C 0.298 176.677 176.300 0.130 0.000 0.982 131 D CA 1.264 55.355 54.000 0.153 0.000 0.828 131 D CB 0.028 40.918 40.800 0.150 0.000 0.967 131 D HN 0.407 nan 8.370 nan 0.000 0.464 132 A N -0.007 122.899 122.820 0.143 0.000 2.459 132 A HA 0.533 4.852 4.320 -0.002 0.000 0.296 132 A C -1.236 176.360 177.584 0.019 0.000 1.039 132 A CA -0.585 51.485 52.037 0.054 0.000 0.698 132 A CB 1.880 20.880 19.000 0.000 0.000 1.261 132 A HN -0.096 nan 8.150 nan 0.000 0.405 133 V N 4.080 123.983 119.914 -0.018 0.000 2.378 133 V HA 0.466 4.585 4.120 -0.002 0.000 0.288 133 V C -0.120 175.927 176.094 -0.078 0.000 1.016 133 V CA -0.250 61.993 62.300 -0.095 0.000 0.840 133 V CB 0.947 32.715 31.823 -0.091 0.000 0.994 133 V HN 0.787 nan 8.190 nan 0.000 0.431 134 I N 1.934 122.450 120.570 -0.090 0.000 2.460 134 I HA 0.629 4.797 4.170 -0.002 0.000 0.298 134 I C 0.086 176.165 176.117 -0.063 0.000 0.989 134 I CA -0.305 60.958 61.300 -0.061 0.000 1.173 134 I CB 1.653 39.623 38.000 -0.050 0.000 1.338 134 I HN 0.585 nan 8.210 nan 0.000 0.456 135 C N 7.632 126.896 119.300 -0.060 0.000 2.955 135 C HA 0.461 4.920 4.460 -0.002 0.000 0.229 135 C C 0.060 175.025 174.990 -0.043 0.000 1.842 135 C CA -0.521 58.459 59.018 -0.064 0.000 1.539 135 C CB -1.102 26.542 27.740 -0.160 0.000 2.869 135 C HN 0.707 nan 8.230 nan 0.000 0.503 136 L N 1.390 122.578 121.223 -0.058 0.000 2.472 136 L HA 0.480 4.819 4.340 -0.002 0.000 0.260 136 L C 1.582 178.340 176.870 -0.187 0.000 1.209 136 L CA 1.773 56.519 54.840 -0.156 0.000 0.817 136 L CB -0.427 41.500 42.059 -0.220 0.000 1.106 136 L HN 0.723 nan 8.230 nan 0.000 0.479 137 G N 1.089 109.641 108.800 -0.415 0.000 2.163 137 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.213 137 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.213 137 G C 0.602 175.629 174.900 0.213 0.000 0.991 137 G CA 0.366 45.330 45.100 -0.227 0.000 0.653 137 G HN 0.800 nan 8.290 nan 0.000 0.518 138 N N -0.710 118.123 118.700 0.221 0.000 2.754 138 N HA -0.193 4.546 4.740 -0.002 0.000 0.248 138 N C 1.321 177.091 175.510 0.433 0.000 1.093 138 N CA 1.724 54.997 53.050 0.370 0.000 0.699 138 N CB -1.294 37.446 38.487 0.423 0.000 1.016 138 N HN 0.686 nan 8.380 nan 0.000 0.552 139 S N -0.849 115.024 115.700 0.288 0.000 2.395 139 S HA -0.001 4.468 4.470 -0.002 0.000 0.225 139 S C 1.399 176.324 174.600 0.541 0.000 1.027 139 S CA 0.785 59.104 58.200 0.197 0.000 0.965 139 S CB -0.238 63.117 63.200 0.260 0.000 0.812 139 S HN 0.470 nan 8.310 nan 0.000 0.482 140 F N 2.937 123.058 119.950 0.284 0.000 2.126 140 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 140 F C 2.312 178.403 175.800 0.484 0.000 1.096 140 F CA 0.860 58.993 58.000 0.221 0.000 1.255 140 F CB -0.698 38.303 39.000 0.001 0.000 0.997 140 F HN 0.197 nan 8.300 nan 0.000 0.479 141 A N -1.248 121.939 122.820 0.611 0.000 2.272 141 A HA -0.194 4.125 4.320 -0.002 0.000 0.213 141 A C 1.845 179.789 177.584 0.600 0.000 1.183 141 A CA 1.385 53.813 52.037 0.652 0.000 0.719 141 A CB -1.354 18.133 19.000 0.811 0.000 0.771 141 A HN 0.682 nan 8.150 nan 0.000 0.484 142 H N -2.144 117.175 119.070 0.416 0.000 2.512 142 H HA 0.075 4.630 4.556 -0.002 0.000 0.279 142 H C 0.042 175.451 175.328 0.135 0.000 0.999 142 H CA 0.041 56.287 56.048 0.330 0.000 1.283 142 H CB 0.214 30.193 29.762 0.362 0.000 1.421 142 H HN 0.409 nan 8.280 nan 0.000 0.554 143 L N 4.344 125.659 121.223 0.154 0.000 2.342 143 L HA 0.200 4.538 4.340 -0.002 0.000 0.285 143 L C -2.256 174.585 176.870 -0.049 0.000 1.095 143 L CA -1.885 52.937 54.840 -0.031 0.000 0.843 143 L CB 0.562 42.521 42.059 -0.166 0.000 1.201 143 L HN -0.122 nan 8.230 nan 0.000 0.445 144 P HA 0.061 nan 4.420 nan 0.000 0.274 144 P C -0.738 176.698 177.300 0.226 0.000 1.246 144 P CA -0.242 62.957 63.100 0.165 0.000 0.795 144 P CB 0.731 32.474 31.700 0.072 0.000 1.006 145 D N 0.136 120.598 120.400 0.103 0.000 2.706 145 D HA -0.005 4.634 4.640 -0.002 0.000 0.236 145 D C 1.257 177.613 176.300 0.094 0.000 1.231 145 D CA -0.023 53.915 54.000 -0.103 0.000 0.828 145 D CB -0.645 40.045 40.800 -0.184 0.000 1.015 145 D HN 0.178 nan 8.370 nan 0.000 0.484 146 S N -0.091 115.669 115.700 0.101 0.000 2.421 146 S HA -0.299 4.170 4.470 -0.002 0.000 0.239 146 S C 1.878 176.526 174.600 0.080 0.000 1.054 146 S CA 0.842 59.107 58.200 0.108 0.000 1.035 146 S CB -0.267 62.974 63.200 0.068 0.000 0.840 146 S HN 0.216 nan 8.310 nan 0.000 0.475 147 K N 1.030 121.458 120.400 0.046 0.000 2.217 147 K HA 0.043 4.362 4.320 -0.002 0.000 0.202 147 K C 1.877 178.489 176.600 0.020 0.000 1.051 147 K CA 1.025 57.326 56.287 0.023 0.000 0.952 147 K CB -0.553 31.951 32.500 0.007 0.000 0.736 147 K HN 0.673 nan 8.250 nan 0.000 0.453 148 G N 1.517 110.343 108.800 0.044 0.000 2.349 148 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.213 148 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.213 148 G C -0.357 174.554 174.900 0.017 0.000 1.044 148 G CA 0.228 45.346 45.100 0.030 0.000 0.633 148 G HN 0.474 nan 8.290 nan 0.000 0.506 149 D N 1.082 121.475 120.400 -0.012 0.000 2.181 149 D HA 0.491 5.130 4.640 -0.002 0.000 0.248 149 D C 0.729 176.976 176.300 -0.089 0.000 1.020 149 D CA -0.768 53.215 54.000 -0.029 0.000 0.891 149 D CB 0.669 41.459 40.800 -0.017 0.000 1.187 149 D HN 0.216 nan 8.370 nan 0.000 0.443 150 Q N 0.873 120.604 119.800 -0.116 0.000 2.362 150 Q HA -0.020 4.318 4.340 -0.002 0.000 0.210 150 Q C 1.055 176.998 176.000 -0.095 0.000 0.924 150 Q CA 0.059 55.725 55.803 -0.228 0.000 0.982 150 Q CB -0.532 28.130 28.738 -0.127 0.000 1.028 150 Q HN 0.586 nan 8.270 nan 0.000 0.482 151 S N 0.781 116.446 115.700 -0.058 0.000 2.359 151 S HA -0.246 4.223 4.470 -0.002 0.000 0.224 151 S C 1.722 176.345 174.600 0.038 0.000 1.035 151 S CA 1.481 59.679 58.200 -0.003 0.000 1.018 151 S CB -0.236 62.964 63.200 -0.001 0.000 0.876 151 S HN 0.624 nan 8.310 nan 0.000 0.448 152 E N 1.550 121.778 120.200 0.045 0.000 2.072 152 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 152 E C 2.002 178.745 176.600 0.237 0.000 0.985 152 E CA 1.314 57.789 56.400 0.124 0.000 0.801 152 E CB -0.769 29.008 29.700 0.128 0.000 0.750 152 E HN 0.725 nan 8.360 nan 0.000 0.452 153 H N 1.230 120.325 119.070 0.042 0.000 2.253 153 H HA -0.015 4.540 4.556 -0.002 0.000 0.296 153 H C 2.460 177.896 175.328 0.181 0.000 1.067 153 H CA 1.174 57.313 56.048 0.153 0.000 1.245 153 H CB -0.109 29.715 29.762 0.103 0.000 1.364 153 H HN 0.026 nan 8.280 nan 0.000 0.494 154 R N 0.378 121.007 120.500 0.215 0.000 2.174 154 R HA -0.209 4.130 4.340 -0.002 0.000 0.253 154 R C 2.394 178.723 176.300 0.047 0.000 1.165 154 R CA 1.438 57.578 56.100 0.068 0.000 0.984 154 R CB -0.320 29.998 30.300 0.030 0.000 0.873 154 R HN 0.231 nan 8.270 nan 0.000 0.456 155 L N -0.086 121.193 121.223 0.094 0.000 1.993 155 L HA -0.020 4.319 4.340 -0.002 0.000 0.206 155 L C 2.305 179.234 176.870 0.100 0.000 1.074 155 L CA 1.968 56.854 54.840 0.077 0.000 0.746 155 L CB -0.661 41.451 42.059 0.089 0.000 0.896 155 L HN 0.083 nan 8.230 nan 0.000 0.435 156 A N -0.329 122.612 122.820 0.200 0.000 1.892 156 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 156 A C 2.212 179.864 177.584 0.114 0.000 1.188 156 A CA 2.179 54.388 52.037 0.286 0.000 0.631 156 A CB -1.173 18.146 19.000 0.532 0.000 0.822 156 A HN 0.467 nan 8.150 nan 0.000 0.447 157 L N -0.118 121.122 121.223 0.029 0.000 2.127 157 L HA -0.172 4.167 4.340 -0.002 0.000 0.211 157 L C 2.347 179.035 176.870 -0.302 0.000 1.089 157 L CA 2.193 56.842 54.840 -0.318 0.000 0.757 157 L CB -0.769 41.017 42.059 -0.454 0.000 0.899 157 L HN 0.497 nan 8.230 nan 0.000 0.434 158 K N -0.686 119.605 120.400 -0.182 0.000 1.973 158 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 158 K C 1.913 178.420 176.600 -0.154 0.000 1.045 158 K CA 1.296 57.467 56.287 -0.193 0.000 0.937 158 K CB -0.081 32.358 32.500 -0.101 0.000 0.721 158 K HN 0.252 nan 8.250 nan 0.000 0.438 159 N N 1.389 120.055 118.700 -0.057 0.000 2.069 159 N HA -0.214 4.525 4.740 -0.002 0.000 0.196 159 N C 1.897 177.384 175.510 -0.039 0.000 1.024 159 N CA 1.576 54.621 53.050 -0.009 0.000 0.869 159 N CB -0.423 38.103 38.487 0.064 0.000 1.035 159 N HN 0.258 nan 8.380 nan 0.000 0.434 160 I N 0.781 121.293 120.570 -0.097 0.000 2.076 160 I HA -0.306 3.863 4.170 -0.002 0.000 0.237 160 I C 2.343 178.366 176.117 -0.156 0.000 1.059 160 I CA 1.394 62.608 61.300 -0.144 0.000 1.317 160 I CB -0.548 37.282 38.000 -0.283 0.000 1.037 160 I HN 0.086 nan 8.210 nan 0.000 0.398 161 A N 0.836 123.459 122.820 -0.328 0.000 1.940 161 A HA -0.323 3.996 4.320 -0.002 0.000 0.221 161 A C 2.399 179.906 177.584 -0.128 0.000 1.190 161 A CA 2.701 54.432 52.037 -0.511 0.000 0.647 161 A CB -1.158 17.109 19.000 -1.222 0.000 0.821 161 A HN 0.594 nan 8.150 nan 0.000 0.457 162 S N -1.399 114.248 115.700 -0.087 0.000 2.547 162 S HA -0.021 4.448 4.470 -0.002 0.000 0.235 162 S C 1.566 176.227 174.600 0.103 0.000 0.980 162 S CA 1.272 59.487 58.200 0.025 0.000 0.941 162 S CB -0.371 62.836 63.200 0.012 0.000 0.763 162 S HN 0.438 nan 8.310 nan 0.000 0.532 163 M N 1.126 120.801 119.600 0.125 0.000 2.541 163 M HA 0.280 4.759 4.480 -0.002 0.000 0.252 163 M C 0.134 176.642 176.300 0.345 0.000 1.125 163 M CA 0.265 55.720 55.300 0.258 0.000 1.091 163 M CB -0.148 32.551 32.600 0.165 0.000 1.420 163 M HN 0.130 nan 8.290 nan 0.000 0.486 164 V N 3.615 123.678 119.914 0.249 0.000 2.406 164 V HA 0.181 4.300 4.120 -0.002 0.000 0.272 164 V C 0.705 176.921 176.094 0.203 0.000 1.043 164 V CA -0.727 61.726 62.300 0.255 0.000 0.915 164 V CB 1.049 33.059 31.823 0.311 0.000 0.988 164 V HN 0.343 nan 8.190 nan 0.000 0.466 165 R N 8.514 129.108 120.500 0.156 0.000 2.582 165 R HA 0.286 4.625 4.340 -0.002 0.000 0.271 165 R C -2.687 173.657 176.300 0.074 0.000 1.078 165 R CA -1.724 54.434 56.100 0.096 0.000 1.127 165 R CB 0.704 31.041 30.300 0.062 0.000 1.038 165 R HN 0.365 nan 8.270 nan 0.000 0.500 166 P HA -0.030 nan 4.420 nan 0.000 0.260 166 P C 0.533 177.847 177.300 0.023 0.000 1.172 166 P CA 1.427 64.547 63.100 0.035 0.000 0.760 166 P CB 0.201 31.919 31.700 0.031 0.000 0.773 167 G N 2.050 110.852 108.800 0.004 0.000 2.253 167 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.251 167 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.251 167 G C 0.639 175.555 174.900 0.027 0.000 0.998 167 G CA 0.077 45.185 45.100 0.013 0.000 0.621 167 G HN 0.878 nan 8.290 nan 0.000 0.524 168 G N -0.634 108.180 108.800 0.023 0.000 2.583 168 G HA2 0.556 4.514 3.960 -0.002 0.000 0.275 168 G HA3 0.556 4.514 3.960 -0.002 0.000 0.275 168 G C -0.226 174.651 174.900 -0.038 0.000 1.342 168 G CA 0.364 45.482 45.100 0.030 0.000 1.030 168 G HN 0.799 nan 8.290 nan 0.000 0.520 169 L N -1.666 119.524 121.223 -0.054 0.000 2.257 169 L HA 0.801 5.140 4.340 -0.002 0.000 0.257 169 L C -0.966 175.872 176.870 -0.054 0.000 1.033 169 L CA -0.898 53.861 54.840 -0.135 0.000 0.835 169 L CB 2.103 44.003 42.059 -0.265 0.000 1.398 169 L HN 0.492 nan 8.230 nan 0.000 0.429 170 L N 1.251 122.438 121.223 -0.059 0.000 2.580 170 L HA 0.605 4.944 4.340 -0.002 0.000 0.266 170 L C -1.687 175.182 176.870 -0.001 0.000 0.955 170 L CA -0.300 54.558 54.840 0.030 0.000 0.886 170 L CB 1.788 43.987 42.059 0.234 0.000 1.263 170 L HN 0.177 nan 8.230 nan 0.000 0.406 171 V N 6.720 126.631 119.914 -0.005 0.000 2.275 171 V HA 0.499 4.618 4.120 -0.002 0.000 0.272 171 V C 0.024 176.139 176.094 0.035 0.000 1.028 171 V CA -0.293 62.034 62.300 0.045 0.000 0.810 171 V CB 0.963 32.833 31.823 0.078 0.000 1.043 171 V HN 0.743 nan 8.190 nan 0.000 0.453 172 I N 4.662 125.252 120.570 0.033 0.000 2.509 172 I HA 0.663 4.832 4.170 -0.002 0.000 0.293 172 I C -0.871 175.224 176.117 -0.036 0.000 1.020 172 I CA -0.239 61.048 61.300 -0.021 0.000 1.088 172 I CB 2.118 40.079 38.000 -0.065 0.000 1.267 172 I HN 0.770 nan 8.210 nan 0.000 0.430 173 D N 4.739 125.085 120.400 -0.091 0.000 2.687 173 D HA 0.652 5.291 4.640 -0.002 0.000 0.264 173 D C -1.318 174.883 176.300 -0.166 0.000 1.091 173 D CA -0.253 53.640 54.000 -0.180 0.000 1.123 173 D CB 1.345 42.092 40.800 -0.088 0.000 1.407 173 D HN 0.664 nan 8.370 nan 0.000 0.591 174 H N -3.816 115.239 119.070 -0.025 0.000 3.060 174 H HA 0.529 5.083 4.556 -0.002 0.000 0.330 174 H C -0.995 174.271 175.328 -0.102 0.000 1.305 174 H CA -1.118 54.915 56.048 -0.025 0.000 1.209 174 H CB 0.394 30.059 29.762 -0.161 0.000 1.913 174 H HN 0.339 nan 8.280 nan 0.000 0.534 175 K N 0.389 120.666 120.400 -0.205 0.000 2.285 175 K HA 0.062 4.380 4.320 -0.002 0.000 0.255 175 K C 0.382 176.743 176.600 -0.398 0.000 1.000 175 K CA -0.245 55.617 56.287 -0.708 0.000 0.887 175 K CB 0.255 32.120 32.500 -1.058 0.000 0.997 175 K HN 0.706 nan 8.250 nan 0.000 0.510 176 N N 2.447 120.920 118.700 -0.378 0.000 2.807 176 N HA -0.007 4.732 4.740 -0.002 0.000 0.259 176 N C -0.467 175.052 175.510 0.015 0.000 1.149 176 N CA 0.226 53.282 53.050 0.009 0.000 1.042 176 N CB -0.033 38.396 38.487 -0.097 0.000 1.367 176 N HN 0.460 nan 8.380 nan 0.000 0.516 177 Y N 0.888 121.304 120.300 0.194 0.000 2.583 177 Y HA 0.009 4.558 4.550 -0.002 0.000 0.293 177 Y C 1.387 177.358 175.900 0.118 0.000 1.157 177 Y CA 0.126 58.298 58.100 0.120 0.000 1.315 177 Y CB 0.241 38.754 38.460 0.088 0.000 1.021 177 Y HN 0.422 nan 8.280 nan 0.000 0.536 178 D N -1.275 119.300 120.400 0.291 0.000 2.084 178 D HA -0.216 4.422 4.640 -0.002 0.000 0.196 178 D C 1.879 178.303 176.300 0.207 0.000 0.985 178 D CA 1.365 55.499 54.000 0.223 0.000 0.826 178 D CB -0.468 40.465 40.800 0.221 0.000 0.978 178 D HN 0.371 nan 8.370 nan 0.000 0.456 179 Y N 1.186 121.553 120.300 0.111 0.000 2.200 179 Y HA -0.122 4.427 4.550 -0.002 0.000 0.290 179 Y C 1.897 177.829 175.900 0.052 0.000 1.137 179 Y CA 1.220 59.358 58.100 0.062 0.000 1.163 179 Y CB -0.159 38.314 38.460 0.022 0.000 0.988 179 Y HN -0.069 nan 8.280 nan 0.000 0.518 180 I N -0.382 120.285 120.570 0.163 0.000 2.069 180 I HA -0.355 3.814 4.170 -0.002 0.000 0.237 180 I C 2.169 178.274 176.117 -0.021 0.000 1.053 180 I CA 1.348 62.695 61.300 0.078 0.000 1.311 180 I CB -0.718 37.431 38.000 0.247 0.000 1.030 180 I HN 0.265 nan 8.210 nan 0.000 0.398 181 L N 0.792 122.044 121.223 0.048 0.000 2.187 181 L HA -0.200 4.138 4.340 -0.002 0.000 0.213 181 L C 2.829 179.669 176.870 -0.050 0.000 1.100 181 L CA 1.992 56.832 54.840 -0.001 0.000 0.765 181 L CB -1.123 40.951 42.059 0.024 0.000 0.904 181 L HN 0.341 nan 8.230 nan 0.000 0.437 182 S N -1.332 114.319 115.700 -0.081 0.000 2.355 182 S HA -0.140 4.329 4.470 -0.002 0.000 0.222 182 S C 1.812 176.302 174.600 -0.183 0.000 1.031 182 S CA 1.696 59.829 58.200 -0.112 0.000 0.993 182 S CB -0.325 62.816 63.200 -0.099 0.000 0.859 182 S HN 0.585 nan 8.310 nan 0.000 0.453 183 T N -3.390 110.970 114.554 -0.323 0.000 3.069 183 T HA 0.501 4.849 4.350 -0.002 0.000 0.252 183 T C 1.571 176.156 174.700 -0.192 0.000 1.053 183 T CA 0.765 62.680 62.100 -0.308 0.000 0.964 183 T CB -0.052 68.494 68.868 -0.537 0.000 1.005 183 T HN 1.071 nan 8.240 nan 0.000 0.532 184 G N 0.559 109.274 108.800 -0.143 0.000 2.228 184 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.270 184 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.270 184 G C 0.226 175.086 174.900 -0.066 0.000 0.976 184 G CA 0.211 45.260 45.100 -0.084 0.000 0.636 184 G HN 0.762 nan 8.290 nan 0.000 0.542 185 C N 0.908 120.152 119.300 -0.093 0.000 2.446 185 C HA 0.802 5.261 4.460 -0.002 0.000 0.329 185 C C 0.819 175.821 174.990 0.021 0.000 1.166 185 C CA -0.487 58.511 59.018 -0.034 0.000 1.341 185 C CB 0.881 28.605 27.740 -0.027 0.000 1.970 185 C HN 1.098 nan 8.230 nan 0.000 0.452 186 A N 5.148 128.015 122.820 0.078 0.000 2.445 186 A HA 0.550 4.869 4.320 -0.002 0.000 0.242 186 A C -2.190 175.492 177.584 0.163 0.000 1.075 186 A CA -0.458 51.665 52.037 0.143 0.000 0.777 186 A CB -0.135 18.919 19.000 0.091 0.000 1.013 186 A HN 0.690 nan 8.150 nan 0.000 0.493 187 P HA 0.275 nan 4.420 nan 0.000 0.284 187 P C -2.705 174.582 177.300 -0.023 0.000 1.343 187 P CA -1.224 61.900 63.100 0.041 0.000 0.826 187 P CB 0.407 32.012 31.700 -0.159 0.000 0.956 188 P HA 0.440 nan 4.420 nan 0.000 0.280 188 P C -0.135 177.153 177.300 -0.020 0.000 1.386 188 P CA 0.037 63.133 63.100 -0.007 0.000 0.899 188 P CB 0.715 32.415 31.700 -0.000 0.000 1.098 189 G N 2.589 111.374 108.800 -0.026 0.000 2.429 189 G HA2 0.358 4.316 3.960 -0.002 0.000 0.300 189 G HA3 0.358 4.316 3.960 -0.002 0.000 0.300 189 G C -1.018 173.865 174.900 -0.029 0.000 1.598 189 G CA -0.970 44.112 45.100 -0.030 0.000 0.863 189 G HN 0.328 nan 8.290 nan 0.000 0.614 190 K N -0.459 119.927 120.400 -0.022 0.000 3.071 190 K HA -0.245 4.074 4.320 -0.002 0.000 0.262 190 K C 0.043 176.624 176.600 -0.033 0.000 0.977 190 K CA 0.891 57.164 56.287 -0.024 0.000 0.721 190 K CB -1.240 31.254 32.500 -0.009 0.000 1.293 190 K HN 0.491 nan 8.250 nan 0.000 0.475 191 N N 1.256 119.948 118.700 -0.014 0.000 2.415 191 N HA 0.145 4.883 4.740 -0.002 0.000 0.250 191 N C 0.530 175.963 175.510 -0.128 0.000 1.127 191 N CA -0.298 52.759 53.050 0.012 0.000 0.945 191 N CB 0.374 38.921 38.487 0.099 0.000 1.196 191 N HN 0.258 nan 8.380 nan 0.000 0.499 192 I N 3.253 123.620 120.570 -0.338 0.000 2.614 192 I HA -0.203 3.966 4.170 -0.002 0.000 0.258 192 I C 0.997 176.916 176.117 -0.331 0.000 1.189 192 I CA 1.231 62.312 61.300 -0.366 0.000 1.462 192 I CB -0.264 37.487 38.000 -0.414 0.000 1.092 192 I HN 0.601 nan 8.210 nan 0.000 0.442 193 Y N -1.981 118.100 120.300 -0.365 0.000 2.522 193 Y HA 0.186 4.735 4.550 -0.002 0.000 0.277 193 Y C 0.007 175.345 175.900 -0.937 0.000 1.104 193 Y CA -0.502 57.181 58.100 -0.695 0.000 1.260 193 Y CB 0.314 38.145 38.460 -1.049 0.000 1.151 193 Y HN -0.052 nan 8.280 nan 0.000 0.539 194 Y N 1.915 122.291 120.300 0.126 0.000 2.344 194 Y HA 0.328 4.876 4.550 -0.002 0.000 0.328 194 Y C -0.680 175.158 175.900 -0.103 0.000 1.067 194 Y CA -1.526 56.544 58.100 -0.050 0.000 1.247 194 Y CB 0.927 39.265 38.460 -0.203 0.000 1.113 194 Y HN -0.191 nan 8.280 nan 0.000 0.465 195 K N 1.567 121.973 120.400 0.010 0.000 2.613 195 K HA 0.762 5.081 4.320 -0.002 0.000 0.248 195 K C -1.473 175.110 176.600 -0.028 0.000 0.959 195 K CA -0.431 55.846 56.287 -0.018 0.000 0.855 195 K CB 2.181 34.669 32.500 -0.020 0.000 1.143 195 K HN 0.574 nan 8.250 nan 0.000 0.437 196 S N 1.438 117.111 115.700 -0.045 0.000 2.607 196 S HA 0.294 4.763 4.470 -0.002 0.000 0.273 196 S C -0.291 174.287 174.600 -0.037 0.000 1.148 196 S CA -0.399 57.780 58.200 -0.036 0.000 0.833 196 S CB 1.524 64.700 63.200 -0.039 0.000 1.130 196 S HN 0.666 nan 8.310 nan 0.000 0.470 197 D N 1.555 121.941 120.400 -0.024 0.000 2.348 197 D HA 0.093 4.732 4.640 -0.002 0.000 0.211 197 D C 1.413 177.689 176.300 -0.040 0.000 0.998 197 D CA 0.380 54.364 54.000 -0.026 0.000 0.873 197 D CB -0.345 40.448 40.800 -0.010 0.000 0.925 197 D HN 0.467 nan 8.370 nan 0.000 0.524 198 L N 0.098 121.297 121.223 -0.039 0.000 2.492 198 L HA 0.155 4.494 4.340 -0.002 0.000 0.223 198 L C 0.452 177.249 176.870 -0.122 0.000 1.132 198 L CA 0.311 55.116 54.840 -0.058 0.000 0.850 198 L CB -0.681 41.377 42.059 -0.002 0.000 0.966 198 L HN -0.109 nan 8.230 nan 0.000 0.454 199 T N 1.203 115.695 114.554 -0.104 0.000 2.775 199 T HA 0.092 4.441 4.350 -0.002 0.000 0.281 199 T C 1.073 175.675 174.700 -0.163 0.000 0.908 199 T CA -0.185 61.846 62.100 -0.115 0.000 1.123 199 T CB 0.563 69.379 68.868 -0.087 0.000 0.879 199 T HN 0.142 nan 8.240 nan 0.000 0.547 200 K N 1.652 121.895 120.400 -0.263 0.000 2.334 200 K HA 0.124 4.443 4.320 -0.002 0.000 0.195 200 K C 0.195 176.682 176.600 -0.188 0.000 1.045 200 K CA 0.272 56.381 56.287 -0.296 0.000 1.004 200 K CB 0.437 32.563 32.500 -0.623 0.000 0.837 200 K HN 0.548 nan 8.250 nan 0.000 0.510 201 D N 0.315 120.619 120.400 -0.160 0.000 2.764 201 D HA 0.262 4.900 4.640 -0.002 0.000 0.227 201 D C -1.482 174.724 176.300 -0.156 0.000 1.347 201 D CA -0.389 53.536 54.000 -0.125 0.000 0.953 201 D CB 0.951 41.695 40.800 -0.094 0.000 1.476 201 D HN -0.189 nan 8.370 nan 0.000 0.585 202 I N 3.466 123.943 120.570 -0.156 0.000 2.540 202 I HA 0.263 4.431 4.170 -0.002 0.000 0.280 202 I C -0.456 175.561 176.117 -0.167 0.000 1.083 202 I CA -0.395 60.770 61.300 -0.224 0.000 1.080 202 I CB 1.232 39.122 38.000 -0.184 0.000 1.205 202 I HN 0.284 nan 8.210 nan 0.000 0.459 203 T N 3.793 118.240 114.554 -0.178 0.000 2.823 203 T HA 0.441 4.790 4.350 -0.002 0.000 0.279 203 T C 0.332 174.964 174.700 -0.113 0.000 0.998 203 T CA -0.367 61.662 62.100 -0.118 0.000 0.994 203 T CB 1.892 70.703 68.868 -0.096 0.000 0.960 203 T HN 0.408 nan 8.240 nan 0.000 0.448 204 T N 3.229 117.740 114.554 -0.072 0.000 2.771 204 T HA 0.453 4.802 4.350 -0.002 0.000 0.291 204 T C -0.204 174.467 174.700 -0.049 0.000 0.954 204 T CA -0.478 61.593 62.100 -0.050 0.000 1.045 204 T CB 0.449 69.303 68.868 -0.023 0.000 0.917 204 T HN 0.511 nan 8.240 nan 0.000 0.484 205 S N 2.714 118.383 115.700 -0.050 0.000 2.774 205 S HA 0.422 4.891 4.470 -0.002 0.000 0.297 205 S C -0.306 174.263 174.600 -0.052 0.000 1.143 205 S CA -0.743 57.426 58.200 -0.051 0.000 1.090 205 S CB 1.143 64.309 63.200 -0.057 0.000 1.019 205 S HN 0.467 nan 8.310 nan 0.000 0.482 206 V N 4.032 123.916 119.914 -0.051 0.000 2.439 206 V HA 0.506 4.625 4.120 -0.002 0.000 0.282 206 V C -0.338 175.721 176.094 -0.059 0.000 1.039 206 V CA -0.684 61.578 62.300 -0.064 0.000 0.913 206 V CB 1.434 33.219 31.823 -0.062 0.000 0.983 206 V HN 0.774 nan 8.190 nan 0.000 0.460 207 L N 5.889 127.073 121.223 -0.065 0.000 2.319 207 L HA 0.761 5.100 4.340 -0.002 0.000 0.281 207 L C 0.043 176.895 176.870 -0.030 0.000 1.005 207 L CA 0.206 55.023 54.840 -0.038 0.000 0.828 207 L CB 1.908 43.957 42.059 -0.017 0.000 1.227 207 L HN 0.801 nan 8.230 nan 0.000 0.415 208 T N 2.947 117.483 114.554 -0.029 0.000 2.812 208 T HA 0.649 4.998 4.350 -0.002 0.000 0.282 208 T C -0.529 174.153 174.700 -0.029 0.000 0.990 208 T CA -0.454 61.630 62.100 -0.027 0.000 0.960 208 T CB 1.436 70.281 68.868 -0.039 0.000 0.948 208 T HN 0.741 nan 8.240 nan 0.000 0.438 209 V N 2.260 122.151 119.914 -0.038 0.000 2.581 209 V HA 0.589 4.708 4.120 -0.002 0.000 0.303 209 V C 0.157 176.214 176.094 -0.061 0.000 1.041 209 V CA -0.723 61.534 62.300 -0.073 0.000 0.907 209 V CB 0.561 32.292 31.823 -0.153 0.000 0.994 209 V HN 1.154 nan 8.190 nan 0.000 0.442 210 N N 4.139 122.808 118.700 -0.053 0.000 2.714 210 N HA -0.256 4.483 4.740 -0.002 0.000 0.252 210 N C 0.552 176.046 175.510 -0.027 0.000 1.014 210 N CA 0.938 53.964 53.050 -0.039 0.000 0.735 210 N CB -1.559 36.901 38.487 -0.045 0.000 0.924 210 N HN 1.072 nan 8.380 nan 0.000 0.540 211 N N -1.326 117.359 118.700 -0.025 0.000 2.741 211 N HA -0.259 4.480 4.740 -0.002 0.000 0.251 211 N C -0.790 174.712 175.510 -0.014 0.000 1.112 211 N CA 1.333 54.372 53.050 -0.018 0.000 0.750 211 N CB -0.214 38.265 38.487 -0.012 0.000 1.119 211 N HN 0.525 nan 8.380 nan 0.000 0.561 212 K N 0.490 120.880 120.400 -0.017 0.000 2.443 212 K HA 0.549 4.868 4.320 -0.002 0.000 0.252 212 K C -0.845 175.739 176.600 -0.027 0.000 0.933 212 K CA -0.273 56.008 56.287 -0.011 0.000 0.792 212 K CB 1.639 34.145 32.500 0.011 0.000 1.185 212 K HN 0.070 nan 8.250 nan 0.000 0.425 213 A N 3.549 126.331 122.820 -0.063 0.000 2.505 213 A HA 0.026 4.345 4.320 -0.002 0.000 0.271 213 A C 0.343 177.803 177.584 -0.208 0.000 1.112 213 A CA 0.211 52.173 52.037 -0.126 0.000 0.781 213 A CB -0.311 18.593 19.000 -0.161 0.000 1.059 213 A HN 0.923 nan 8.150 nan 0.000 0.508 214 H N 2.349 121.264 119.070 -0.257 0.000 2.520 214 H HA 0.444 4.999 4.556 -0.002 0.000 0.279 214 H C 0.267 175.381 175.328 -0.357 0.000 0.990 214 H CA 1.433 57.321 56.048 -0.268 0.000 1.288 214 H CB 0.155 29.850 29.762 -0.111 0.000 1.446 214 H HN 0.715 nan 8.280 nan 0.000 0.538 215 M N -0.369 119.033 119.600 -0.329 0.000 2.605 215 M HA 0.360 4.839 4.480 -0.002 0.000 0.281 215 M C -2.217 173.942 176.300 -0.234 0.000 1.166 215 M CA -0.720 54.380 55.300 -0.334 0.000 0.875 215 M CB 1.588 34.053 32.600 -0.224 0.000 1.732 215 M HN -0.204 nan 8.290 nan 0.000 0.504 216 V N 2.582 122.363 119.914 -0.221 0.000 2.444 216 V HA 0.669 4.788 4.120 -0.002 0.000 0.294 216 V C -0.613 175.446 176.094 -0.058 0.000 1.022 216 V CA -0.205 62.018 62.300 -0.128 0.000 0.850 216 V CB 2.225 33.962 31.823 -0.144 0.000 0.992 216 V HN 0.960 nan 8.190 nan 0.000 0.426 217 T N 7.006 121.525 114.554 -0.059 0.000 2.829 217 T HA 0.759 5.108 4.350 -0.002 0.000 0.280 217 T C -0.681 173.969 174.700 -0.082 0.000 0.999 217 T CA -0.396 61.655 62.100 -0.082 0.000 0.983 217 T CB 1.176 69.987 68.868 -0.094 0.000 0.968 217 T HN 0.401 nan 8.240 nan 0.000 0.446 218 L N 2.130 123.270 121.223 -0.139 0.000 2.401 218 L HA 0.604 4.943 4.340 -0.002 0.000 0.266 218 L C -1.149 175.439 176.870 -0.470 0.000 0.991 218 L CA -1.239 53.431 54.840 -0.283 0.000 0.818 218 L CB 2.153 44.034 42.059 -0.295 0.000 1.321 218 L HN 0.545 nan 8.230 nan 0.000 0.413 219 D N 1.246 121.370 120.400 -0.461 0.000 2.329 219 D HA 0.465 5.104 4.640 -0.002 0.000 0.232 219 D C -1.189 174.784 176.300 -0.545 0.000 1.088 219 D CA -0.105 53.651 54.000 -0.405 0.000 0.835 219 D CB 0.918 41.589 40.800 -0.216 0.000 1.078 219 D HN 0.216 nan 8.370 nan 0.000 0.495 220 Y N 0.997 121.054 120.300 -0.405 0.000 2.323 220 Y HA 0.472 5.021 4.550 -0.002 0.000 0.331 220 Y C 0.593 176.205 175.900 -0.480 0.000 1.092 220 Y CA -0.606 57.149 58.100 -0.576 0.000 1.150 220 Y CB 1.727 39.442 38.460 -1.242 0.000 1.200 220 Y HN 0.175 nan 8.280 nan 0.000 0.472 221 T N 3.099 117.579 114.554 -0.124 0.000 3.009 221 T HA 0.319 4.668 4.350 -0.002 0.000 0.346 221 T C -0.997 173.655 174.700 -0.080 0.000 1.092 221 T CA -0.718 61.331 62.100 -0.085 0.000 1.080 221 T CB 0.097 68.878 68.868 -0.144 0.000 1.037 221 T HN 0.348 nan 8.240 nan 0.000 0.487 222 V N 3.357 123.314 119.914 0.072 0.000 2.334 222 V HA 0.362 4.481 4.120 -0.002 0.000 0.267 222 V C 0.715 176.854 176.094 0.075 0.000 1.040 222 V CA -0.958 61.402 62.300 0.099 0.000 0.866 222 V CB 0.985 32.973 31.823 0.275 0.000 1.019 222 V HN 0.807 nan 8.190 nan 0.000 0.468 223 Q N 5.053 124.795 119.800 -0.098 0.000 2.359 223 Q HA 0.163 4.502 4.340 -0.002 0.000 0.249 223 Q C -0.290 175.817 176.000 0.178 0.000 1.181 223 Q CA -0.285 55.532 55.803 0.023 0.000 0.897 223 Q CB 1.153 29.778 28.738 -0.189 0.000 1.424 223 Q HN 0.815 nan 8.270 nan 0.000 0.478 224 V N 3.330 123.396 119.914 0.254 0.000 2.555 224 V HA 0.318 4.437 4.120 -0.002 0.000 0.286 224 V C -2.142 174.047 176.094 0.158 0.000 1.044 224 V CA -1.894 60.513 62.300 0.179 0.000 1.026 224 V CB 0.012 31.936 31.823 0.169 0.000 0.981 224 V HN 0.647 nan 8.190 nan 0.000 0.480 225 P HA 0.233 nan 4.420 nan 0.000 0.261 225 P C 0.997 178.348 177.300 0.085 0.000 1.165 225 P CA 2.071 65.226 63.100 0.092 0.000 0.759 225 P CB 0.249 31.990 31.700 0.069 0.000 0.772 226 G N 3.217 112.064 108.800 0.078 0.000 3.662 226 G HA2 -0.048 3.911 3.960 -0.002 0.000 0.251 226 G HA3 -0.048 3.911 3.960 -0.002 0.000 0.251 226 G C 0.553 175.483 174.900 0.049 0.000 1.815 226 G CA 0.389 45.523 45.100 0.057 0.000 1.373 226 G HN 1.071 nan 8.290 nan 0.000 0.571 227 A N 0.231 123.074 122.820 0.038 0.000 2.799 227 A HA 0.470 4.789 4.320 -0.002 0.000 0.287 227 A C 1.810 179.372 177.584 -0.037 0.000 1.484 227 A CA 1.914 53.941 52.037 -0.016 0.000 0.813 227 A CB -1.684 17.288 19.000 -0.048 0.000 1.009 227 A HN 3.214 nan 8.150 nan 0.000 0.545 228 G N -1.971 106.823 108.800 -0.010 0.000 2.396 228 G HA2 0.327 4.286 3.960 -0.002 0.000 0.254 228 G HA3 0.327 4.286 3.960 -0.002 0.000 0.254 228 G C -0.188 174.713 174.900 0.002 0.000 1.248 228 G CA 0.391 45.484 45.100 -0.012 0.000 1.033 228 G HN 2.155 nan 8.290 nan 0.000 0.502 229 R N 0.160 120.660 120.500 0.001 0.000 2.896 229 R HA 0.482 4.821 4.340 -0.002 0.000 0.283 229 R C -0.471 175.837 176.300 0.014 0.000 1.201 229 R CA 0.250 56.355 56.100 0.008 0.000 1.178 229 R CB 0.013 30.316 30.300 0.005 0.000 1.152 229 R HN 0.410 nan 8.270 nan 0.000 0.590 230 D N 0.139 120.549 120.400 0.017 0.000 2.389 230 D HA 0.221 4.859 4.640 -0.002 0.000 0.263 230 D C 0.425 176.739 176.300 0.022 0.000 1.255 230 D CA 1.619 55.633 54.000 0.023 0.000 0.914 230 D CB 0.368 41.181 40.800 0.021 0.000 1.116 230 D HN 0.860 nan 8.370 nan 0.000 0.502 231 G N 1.207 110.025 108.800 0.030 0.000 2.742 231 G HA2 0.215 4.174 3.960 -0.002 0.000 0.257 231 G HA3 0.215 4.174 3.960 -0.002 0.000 0.257 231 G C -0.226 174.684 174.900 0.017 0.000 1.143 231 G CA -0.262 44.856 45.100 0.031 0.000 1.064 231 G HN 0.845 nan 8.290 nan 0.000 0.529 232 A N 1.237 124.064 122.820 0.010 0.000 2.437 232 A HA 0.938 5.257 4.320 -0.002 0.000 0.293 232 A C -2.219 175.308 177.584 -0.095 0.000 1.038 232 A CA -1.016 51.002 52.037 -0.032 0.000 0.708 232 A CB 2.387 21.366 19.000 -0.035 0.000 1.251 232 A HN 0.421 nan 8.150 nan 0.000 0.409 233 P HA 0.582 nan 4.420 nan 0.000 0.276 233 P C 0.366 177.324 177.300 -0.570 0.000 1.252 233 P CA 0.418 63.249 63.100 -0.447 0.000 0.802 233 P CB 1.170 32.709 31.700 -0.269 0.000 1.035 234 G N 0.441 108.604 108.800 -1.062 0.000 2.508 234 G HA2 0.147 4.106 3.960 -0.002 0.000 0.232 234 G HA3 0.147 4.106 3.960 -0.002 0.000 0.232 234 G C -0.736 173.886 174.900 -0.464 0.000 1.450 234 G CA -0.803 43.949 45.100 -0.581 0.000 0.923 234 G HN 0.304 nan 8.290 nan 0.000 0.559 235 F N 0.374 120.354 119.950 0.051 0.000 2.461 235 F HA 0.868 5.394 4.527 -0.002 0.000 0.332 235 F C 0.986 176.838 175.800 0.087 0.000 1.073 235 F CA -1.413 56.628 58.000 0.068 0.000 1.017 235 F CB 0.711 39.752 39.000 0.069 0.000 1.301 235 F HN 0.128 nan 8.300 nan 0.000 0.492 236 S N 0.511 116.415 115.700 0.340 0.000 2.562 236 S HA 0.290 4.759 4.470 -0.002 0.000 0.281 236 S C -0.471 174.310 174.600 0.303 0.000 1.333 236 S CA -0.506 57.861 58.200 0.277 0.000 1.052 236 S CB 0.006 63.372 63.200 0.276 0.000 0.884 236 S HN 0.402 nan 8.310 nan 0.000 0.506 237 K N 3.597 124.155 120.400 0.263 0.000 2.376 237 K HA 0.525 4.844 4.320 -0.002 0.000 0.257 237 K C -0.919 175.858 176.600 0.294 0.000 0.939 237 K CA -0.434 55.987 56.287 0.223 0.000 0.809 237 K CB 1.182 33.775 32.500 0.155 0.000 1.121 237 K HN 0.653 nan 8.250 nan 0.000 0.425 238 F N 0.321 120.346 119.950 0.125 0.000 2.688 238 F HA 0.594 5.119 4.527 -0.002 0.000 0.308 238 F C -1.190 174.712 175.800 0.170 0.000 1.117 238 F CA -1.126 56.937 58.000 0.105 0.000 0.976 238 F CB 1.497 40.545 39.000 0.080 0.000 1.291 238 F HN 0.424 nan 8.300 nan 0.000 0.439 239 R N 3.889 124.486 120.500 0.162 0.000 2.795 239 R HA 0.852 5.191 4.340 -0.002 0.000 0.275 239 R C -2.431 173.994 176.300 0.208 0.000 0.981 239 R CA -0.785 55.350 56.100 0.059 0.000 0.917 239 R CB 2.166 32.424 30.300 -0.070 0.000 1.202 239 R HN 0.756 nan 8.270 nan 0.000 0.469 240 L N 0.763 122.107 121.223 0.202 0.000 2.309 240 L HA 0.598 4.937 4.340 -0.002 0.000 0.261 240 L C -0.834 175.845 176.870 -0.317 0.000 1.021 240 L CA -0.644 54.179 54.840 -0.029 0.000 0.823 240 L CB 2.530 44.618 42.059 0.047 0.000 1.366 240 L HN 0.837 nan 8.230 nan 0.000 0.423 241 S N 0.667 116.039 115.700 -0.547 0.000 2.594 241 S HA 0.742 5.211 4.470 -0.002 0.000 0.296 241 S C -1.353 172.883 174.600 -0.606 0.000 1.124 241 S CA -0.456 57.466 58.200 -0.463 0.000 1.011 241 S CB 1.185 64.248 63.200 -0.229 0.000 1.016 241 S HN 0.312 nan 8.310 nan 0.000 0.485 242 Y N 0.387 120.664 120.300 -0.037 0.000 2.621 242 Y HA 0.525 5.074 4.550 -0.002 0.000 0.334 242 Y C -0.477 175.347 175.900 -0.126 0.000 1.074 242 Y CA -1.313 56.780 58.100 -0.011 0.000 1.149 242 Y CB 0.729 39.281 38.460 0.153 0.000 1.302 242 Y HN 0.692 nan 8.280 nan 0.000 0.501 243 Y N 4.753 125.046 120.300 -0.012 0.000 2.367 243 Y HA 0.360 4.909 4.550 -0.002 0.000 0.342 243 Y C -2.350 173.293 175.900 -0.429 0.000 0.979 243 Y CA -2.973 55.003 58.100 -0.207 0.000 1.161 243 Y CB 1.084 39.456 38.460 -0.147 0.000 1.155 243 Y HN 0.255 nan 8.280 nan 0.000 0.503 244 P HA -0.015 nan 4.420 nan 0.000 0.267 244 P C -1.199 176.005 177.300 -0.161 0.000 1.328 244 P CA 0.593 63.173 63.100 -0.867 0.000 0.990 244 P CB -0.283 31.068 31.700 -0.582 0.000 1.168 245 H N 2.021 121.285 119.070 0.324 0.000 2.723 245 H HA 0.202 4.757 4.556 -0.002 0.000 0.294 245 H C 0.353 175.771 175.328 0.150 0.000 1.079 245 H CA -0.277 55.995 56.048 0.373 0.000 1.411 245 H CB 0.384 30.394 29.762 0.414 0.000 1.439 245 H HN 0.419 nan 8.280 nan 0.000 0.474 246 C N 4.498 123.972 119.300 0.288 0.000 2.534 246 C HA -0.034 4.425 4.460 -0.002 0.000 0.385 246 C C 1.947 177.017 174.990 0.133 0.000 1.264 246 C CA -0.607 58.517 59.018 0.177 0.000 2.342 246 C CB 0.394 28.225 27.740 0.152 0.000 2.564 246 C HN 0.825 nan 8.230 nan 0.000 0.603 247 L N 3.483 124.730 121.223 0.040 0.000 1.963 247 L HA -0.184 4.154 4.340 -0.002 0.000 0.220 247 L C 2.522 179.457 176.870 0.109 0.000 1.076 247 L CA 2.750 57.578 54.840 -0.021 0.000 0.772 247 L CB -1.639 40.221 42.059 -0.331 0.000 0.892 247 L HN 0.865 nan 8.230 nan 0.000 0.435 248 A N -1.426 121.435 122.820 0.069 0.000 1.859 248 A HA -0.346 3.973 4.320 -0.002 0.000 0.218 248 A C 2.562 180.212 177.584 0.109 0.000 1.209 248 A CA 3.160 55.242 52.037 0.075 0.000 0.639 248 A CB -1.512 17.526 19.000 0.063 0.000 0.835 248 A HN 0.606 nan 8.150 nan 0.000 0.450 249 S N -1.883 113.902 115.700 0.141 0.000 2.370 249 S HA -0.193 4.275 4.470 -0.002 0.000 0.226 249 S C 1.816 176.505 174.600 0.148 0.000 1.033 249 S CA 1.797 60.088 58.200 0.153 0.000 1.011 249 S CB -0.556 62.774 63.200 0.216 0.000 0.852 249 S HN 0.497 nan 8.310 nan 0.000 0.457 250 F N 1.969 121.968 119.950 0.082 0.000 2.113 250 F HA -0.047 4.479 4.527 -0.002 0.000 0.297 250 F C 2.566 178.366 175.800 -0.000 0.000 1.103 250 F CA 1.980 59.967 58.000 -0.021 0.000 1.248 250 F CB -0.878 38.064 39.000 -0.097 0.000 0.999 250 F HN 0.207 nan 8.300 nan 0.000 0.475 251 T N -0.308 114.428 114.554 0.305 0.000 2.607 251 T HA -0.303 4.046 4.350 -0.002 0.000 0.267 251 T C 1.866 176.576 174.700 0.016 0.000 1.049 251 T CA 1.850 64.055 62.100 0.175 0.000 1.162 251 T CB -0.513 68.336 68.868 -0.033 0.000 0.863 251 T HN 0.377 nan 8.240 nan 0.000 0.424 252 E N 0.185 120.385 120.200 -0.000 0.000 2.023 252 E HA -0.169 4.180 4.350 -0.002 0.000 0.196 252 E C 2.250 178.825 176.600 -0.042 0.000 1.003 252 E CA 1.084 57.477 56.400 -0.012 0.000 0.809 252 E CB -0.199 29.506 29.700 0.007 0.000 0.755 252 E HN 0.146 nan 8.360 nan 0.000 0.449 253 L N 0.689 121.851 121.223 -0.101 0.000 1.997 253 L HA -0.199 4.140 4.340 -0.002 0.000 0.216 253 L C 2.541 179.243 176.870 -0.281 0.000 1.074 253 L CA 1.437 56.153 54.840 -0.205 0.000 0.763 253 L CB -1.110 40.748 42.059 -0.334 0.000 0.890 253 L HN 0.132 nan 8.230 nan 0.000 0.434 254 V N -1.213 118.496 119.914 -0.343 0.000 2.427 254 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 254 V C 2.510 178.633 176.094 0.048 0.000 1.051 254 V CA 1.733 63.890 62.300 -0.239 0.000 1.048 254 V CB -0.061 31.689 31.823 -0.122 0.000 0.666 254 V HN 0.599 nan 8.190 nan 0.000 0.456 255 Q N -0.555 119.344 119.800 0.165 0.000 2.119 255 Q HA -0.258 4.081 4.340 -0.002 0.000 0.201 255 Q C 2.196 178.290 176.000 0.157 0.000 0.972 255 Q CA 1.917 57.871 55.803 0.252 0.000 0.847 255 Q CB -0.140 28.719 28.738 0.203 0.000 0.903 255 Q HN 0.827 nan 8.270 nan 0.000 0.433 256 E N 0.328 120.556 120.200 0.046 0.000 2.265 256 E HA -0.193 4.155 4.350 -0.002 0.000 0.196 256 E C 1.725 178.306 176.600 -0.031 0.000 0.996 256 E CA 0.857 57.264 56.400 0.013 0.000 0.832 256 E CB -0.047 29.643 29.700 -0.016 0.000 0.756 256 E HN 0.333 nan 8.360 nan 0.000 0.491 257 A N 0.428 123.177 122.820 -0.118 0.000 1.940 257 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 257 A C 1.478 178.869 177.584 -0.322 0.000 1.176 257 A CA 1.104 52.966 52.037 -0.291 0.000 0.631 257 A CB -0.621 18.072 19.000 -0.511 0.000 0.814 257 A HN 0.394 nan 8.150 nan 0.000 0.446 258 F N -0.293 119.643 119.950 -0.024 0.000 2.692 258 F HA 0.371 4.897 4.527 -0.002 0.000 0.303 258 F C 1.692 177.494 175.800 0.004 0.000 1.114 258 F CA 0.248 58.244 58.000 -0.006 0.000 1.361 258 F CB -0.244 38.757 39.000 0.002 0.000 1.063 258 F HN 0.312 nan 8.300 nan 0.000 0.550 259 G N 0.527 109.399 108.800 0.121 0.000 2.273 259 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.280 259 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.280 259 G C 1.340 176.295 174.900 0.093 0.000 1.047 259 G CA 0.276 45.425 45.100 0.082 0.000 0.869 259 G HN 1.123 nan 8.290 nan 0.000 0.502 260 G N -0.969 107.899 108.800 0.115 0.000 2.304 260 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.252 260 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.252 260 G C 0.659 175.612 174.900 0.088 0.000 1.014 260 G CA 0.774 45.930 45.100 0.092 0.000 0.619 260 G HN 1.308 nan 8.290 nan 0.000 0.525 261 R N 0.899 121.458 120.500 0.099 0.000 2.891 261 R HA 0.514 4.852 4.340 -0.002 0.000 0.248 261 R C 0.382 176.699 176.300 0.028 0.000 1.439 261 R CA 0.517 56.656 56.100 0.065 0.000 1.288 261 R CB -0.420 29.921 30.300 0.069 0.000 1.212 261 R HN 1.000 nan 8.270 nan 0.000 0.605 262 C N -0.984 118.310 119.300 -0.010 0.000 3.231 262 C HA 0.289 4.747 4.460 -0.002 0.000 0.343 262 C C -1.327 173.634 174.990 -0.048 0.000 1.349 262 C CA -1.161 57.782 59.018 -0.125 0.000 1.209 262 C CB 1.923 29.518 27.740 -0.242 0.000 1.475 262 C HN 0.691 nan 8.230 nan 0.000 0.460 263 Q N 1.238 120.990 119.800 -0.079 0.000 2.425 263 Q HA 0.357 4.696 4.340 -0.002 0.000 0.254 263 Q C -0.744 175.270 176.000 0.023 0.000 1.032 263 Q CA -0.142 55.660 55.803 -0.001 0.000 0.798 263 Q CB 0.704 29.439 28.738 -0.005 0.000 1.210 263 Q HN 0.764 nan 8.270 nan 0.000 0.491 264 H N 1.206 120.285 119.070 0.016 0.000 2.582 264 H HA 0.389 4.944 4.556 -0.002 0.000 0.345 264 H C -1.055 174.309 175.328 0.060 0.000 1.104 264 H CA 0.341 56.423 56.048 0.057 0.000 1.390 264 H CB 1.594 31.412 29.762 0.093 0.000 1.461 264 H HN 0.470 nan 8.280 nan 0.000 0.551 265 S N 3.680 119.415 115.700 0.058 0.000 2.572 265 S HA 0.344 4.813 4.470 -0.002 0.000 0.274 265 S C -1.557 173.075 174.600 0.054 0.000 1.150 265 S CA -0.647 57.629 58.200 0.128 0.000 0.944 265 S CB 1.065 64.307 63.200 0.071 0.000 1.071 265 S HN 0.471 nan 8.310 nan 0.000 0.479 266 V N 6.861 126.839 119.914 0.106 0.000 2.540 266 V HA 0.728 4.847 4.120 -0.002 0.000 0.302 266 V C -1.315 174.819 176.094 0.067 0.000 1.035 266 V CA -0.574 61.691 62.300 -0.058 0.000 0.873 266 V CB 1.314 33.029 31.823 -0.180 0.000 0.992 266 V HN 0.852 nan 8.190 nan 0.000 0.428 267 L N 5.691 126.940 121.223 0.042 0.000 2.322 267 L HA 0.756 5.095 4.340 -0.002 0.000 0.269 267 L C 1.337 178.243 176.870 0.059 0.000 1.012 267 L CA -0.093 54.806 54.840 0.099 0.000 0.815 267 L CB 1.633 43.732 42.059 0.067 0.000 1.295 267 L HN 0.682 nan 8.230 nan 0.000 0.438 268 G N -0.471 108.389 108.800 0.101 0.000 2.688 268 G HA2 -0.076 3.882 3.960 -0.002 0.000 0.211 268 G HA3 -0.076 3.882 3.960 -0.002 0.000 0.211 268 G C -0.166 174.568 174.900 -0.278 0.000 1.399 268 G CA 0.388 45.501 45.100 0.021 0.000 0.901 268 G HN 0.648 nan 8.290 nan 0.000 0.555 269 D N -0.538 119.723 120.400 -0.231 0.000 3.068 269 D HA 0.438 5.076 4.640 -0.002 0.000 0.327 269 D C -0.422 175.611 176.300 -0.444 0.000 1.361 269 D CA -0.592 53.165 54.000 -0.404 0.000 0.877 269 D CB -0.431 40.295 40.800 -0.122 0.000 1.088 269 D HN 0.285 nan 8.370 nan 0.000 0.489 270 F N -1.038 118.676 119.950 -0.393 0.000 2.796 270 F HA -0.271 4.254 4.527 -0.002 0.000 0.285 270 F C 0.530 176.217 175.800 -0.188 0.000 0.742 270 F CA 0.192 57.861 58.000 -0.552 0.000 1.460 270 F CB -1.087 37.522 39.000 -0.653 0.000 1.656 270 F HN -0.029 nan 8.300 nan 0.000 0.390 271 K N 0.365 120.760 120.400 -0.008 0.000 2.508 271 K HA 0.514 4.832 4.320 -0.002 0.000 0.260 271 K C -2.589 174.050 176.600 0.064 0.000 0.949 271 K CA -2.090 54.212 56.287 0.025 0.000 0.834 271 K CB 2.240 34.683 32.500 -0.094 0.000 1.365 271 K HN -0.325 nan 8.250 nan 0.000 0.437 272 P HA -0.074 nan 4.420 nan 0.000 0.269 272 P C -1.441 175.952 177.300 0.156 0.000 1.217 272 P CA 0.185 63.358 63.100 0.122 0.000 0.783 272 P CB 0.278 32.031 31.700 0.088 0.000 0.898 273 Y N 2.032 122.376 120.300 0.073 0.000 2.338 273 Y HA 0.371 4.919 4.550 -0.002 0.000 0.333 273 Y C -0.171 175.788 175.900 0.098 0.000 0.968 273 Y CA -0.922 57.243 58.100 0.109 0.000 1.123 273 Y CB 1.429 40.007 38.460 0.197 0.000 1.165 273 Y HN 0.234 nan 8.280 nan 0.000 0.452 274 R N 6.906 127.155 120.500 -0.419 0.000 2.343 274 R HA 0.439 4.778 4.340 -0.002 0.000 0.320 274 R C -3.120 172.876 176.300 -0.507 0.000 0.956 274 R CA -2.160 53.769 56.100 -0.285 0.000 0.836 274 R CB 1.295 31.510 30.300 -0.142 0.000 1.151 274 R HN 0.451 nan 8.270 nan 0.000 0.450 275 P HA -0.128 nan 4.420 nan 0.000 0.263 275 P C 0.889 178.134 177.300 -0.091 0.000 1.175 275 P CA 1.357 64.412 63.100 -0.075 0.000 0.761 275 P CB 0.431 32.178 31.700 0.079 0.000 0.794 276 G N 1.563 110.343 108.800 -0.034 0.000 2.267 276 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.257 276 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.257 276 G C 0.323 175.196 174.900 -0.045 0.000 0.998 276 G CA 0.412 45.505 45.100 -0.011 0.000 0.620 276 G HN 0.881 nan 8.290 nan 0.000 0.529 277 Q N 0.668 120.387 119.800 -0.136 0.000 2.310 277 Q HA 0.440 4.779 4.340 -0.002 0.000 0.315 277 Q C 1.644 177.633 176.000 -0.018 0.000 1.081 277 Q CA 0.936 56.678 55.803 -0.102 0.000 0.981 277 Q CB 0.776 29.399 28.738 -0.193 0.000 1.184 277 Q HN 1.152 nan 8.270 nan 0.000 0.389 278 A N 4.606 127.434 122.820 0.013 0.000 1.873 278 A HA -0.240 4.078 4.320 -0.002 0.000 0.218 278 A C 0.780 178.394 177.584 0.049 0.000 1.193 278 A CA 1.349 53.405 52.037 0.032 0.000 0.629 278 A CB -0.990 18.030 19.000 0.034 0.000 0.826 278 A HN 0.888 nan 8.150 nan 0.000 0.447 279 Y N 0.057 120.331 120.300 -0.044 0.000 2.904 279 Y HA 0.195 4.744 4.550 -0.002 0.000 0.336 279 Y C -0.033 175.844 175.900 -0.037 0.000 1.263 279 Y CA 0.429 58.500 58.100 -0.048 0.000 1.547 279 Y CB 0.392 38.822 38.460 -0.050 0.000 1.272 279 Y HN 0.018 nan 8.280 nan 0.000 0.596 280 V N 9.700 129.049 119.914 -0.943 0.000 2.318 280 V HA 0.253 4.372 4.120 -0.002 0.000 0.271 280 V C -2.015 173.379 176.094 -1.166 0.000 1.030 280 V CA -1.868 59.959 62.300 -0.788 0.000 0.844 280 V CB 0.871 32.282 31.823 -0.687 0.000 1.015 280 V HN 0.669 nan 8.190 nan 0.000 0.460 281 P HA 0.127 nan 4.420 nan 0.000 0.275 281 P C 0.657 177.627 177.300 -0.550 0.000 1.227 281 P CA -0.095 62.727 63.100 -0.463 0.000 0.781 281 P CB 1.395 32.783 31.700 -0.521 0.000 0.906 282 C N 3.172 122.241 119.300 -0.385 0.000 2.492 282 C HA 0.092 4.550 4.460 -0.002 0.000 0.279 282 C C 0.584 175.277 174.990 -0.495 0.000 1.335 282 C CA 0.766 59.577 59.018 -0.345 0.000 1.734 282 C CB -1.139 26.531 27.740 -0.117 0.000 2.027 282 C HN 0.477 nan 8.230 nan 0.000 0.496 283 Y N -1.990 117.984 120.300 -0.544 0.000 2.662 283 Y HA 0.580 5.129 4.550 -0.002 0.000 0.335 283 Y C -0.517 174.903 175.900 -0.799 0.000 1.066 283 Y CA -1.079 56.706 58.100 -0.525 0.000 1.116 283 Y CB 0.924 39.114 38.460 -0.450 0.000 1.308 283 Y HN -0.036 nan 8.280 nan 0.000 0.502 284 F N 2.341 122.120 119.950 -0.285 0.000 2.612 284 F HA 0.419 4.945 4.527 -0.002 0.000 0.332 284 F C -1.129 174.407 175.800 -0.440 0.000 1.167 284 F CA -0.855 56.874 58.000 -0.452 0.000 0.970 284 F CB 1.071 39.733 39.000 -0.563 0.000 1.234 284 F HN 0.063 nan 8.300 nan 0.000 0.453 285 I N 3.878 124.321 120.570 -0.210 0.000 2.297 285 I HA 0.215 4.384 4.170 -0.002 0.000 0.291 285 I C 0.145 176.247 176.117 -0.024 0.000 1.033 285 I CA -0.490 60.733 61.300 -0.127 0.000 1.253 285 I CB 0.199 38.071 38.000 -0.214 0.000 1.396 285 I HN 0.537 nan 8.210 nan 0.000 0.476 286 H N 5.319 124.355 119.070 -0.056 0.000 2.562 286 H HA 0.467 5.021 4.556 -0.002 0.000 0.314 286 H C -0.624 174.658 175.328 -0.076 0.000 1.079 286 H CA -0.503 55.508 56.048 -0.063 0.000 1.349 286 H CB 2.327 32.080 29.762 -0.016 0.000 1.432 286 H HN 0.287 nan 8.280 nan 0.000 0.479 287 V N 5.905 125.791 119.914 -0.048 0.000 2.409 287 V HA 0.230 4.349 4.120 -0.002 0.000 0.291 287 V C -0.257 175.738 176.094 -0.165 0.000 1.020 287 V CA -0.730 61.533 62.300 -0.062 0.000 0.848 287 V CB 1.669 33.486 31.823 -0.010 0.000 0.990 287 V HN 0.489 nan 8.190 nan 0.000 0.430 288 L N 3.904 125.024 121.223 -0.172 0.000 2.341 288 L HA 0.691 5.029 4.340 -0.002 0.000 0.267 288 L C -0.395 176.298 176.870 -0.295 0.000 1.009 288 L CA -0.799 53.886 54.840 -0.259 0.000 0.819 288 L CB 2.050 43.907 42.059 -0.336 0.000 1.323 288 L HN 0.710 nan 8.230 nan 0.000 0.425 289 K N 2.039 122.262 120.400 -0.294 0.000 2.604 289 K HA 0.288 4.607 4.320 -0.002 0.000 0.247 289 K C -0.435 175.999 176.600 -0.277 0.000 0.956 289 K CA -0.516 55.642 56.287 -0.215 0.000 0.896 289 K CB 1.229 33.698 32.500 -0.052 0.000 1.131 289 K HN 0.436 nan 8.250 nan 0.000 0.440 290 K N 1.766 121.971 120.400 -0.325 0.000 2.485 290 K HA -0.022 4.297 4.320 -0.002 0.000 0.277 290 K C 0.280 176.822 176.600 -0.096 0.000 0.990 290 K CA 0.960 57.100 56.287 -0.246 0.000 0.994 290 K CB 0.570 33.014 32.500 -0.094 0.000 0.906 290 K HN 0.806 nan 8.250 nan 0.000 0.488 291 T N -0.532 113.988 114.554 -0.056 0.000 3.087 291 T HA 0.280 4.629 4.350 -0.002 0.000 0.283 291 T C 0.394 175.100 174.700 0.009 0.000 0.956 291 T CA -0.215 61.875 62.100 -0.017 0.000 0.894 291 T CB 0.692 69.550 68.868 -0.017 0.000 1.160 291 T HN 0.512 nan 8.240 nan 0.000 0.532 292 G N 0.000 108.816 108.800 0.026 0.000 5.446 292 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 292 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 292 G CA 0.000 45.124 45.100 0.041 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925