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_A 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 0.000 177.289 177.300 -0.018 0.000 1.155 18 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 18 P CB 0.000 31.694 31.700 -0.011 0.000 0.726 19 D N 0.817 121.201 120.400 -0.028 0.000 2.346 19 D HA 0.022 4.669 4.640 0.013 0.000 0.267 19 D C 0.890 177.195 176.300 0.009 0.000 1.320 19 D CA 0.321 54.310 54.000 -0.018 0.000 0.951 19 D CB 0.622 41.400 40.800 -0.038 0.000 1.079 19 D HN 0.253 nan 8.370 nan 0.000 0.509 20 Q N 2.567 122.388 119.800 0.035 0.000 2.443 20 Q HA -0.196 4.152 4.340 0.013 0.000 0.213 20 Q C 0.366 176.233 176.000 -0.221 0.000 0.982 20 Q CA 0.941 56.709 55.803 -0.058 0.000 0.894 20 Q CB -0.053 28.650 28.738 -0.058 0.000 0.947 20 Q HN 0.671 nan 8.270 nan 0.000 0.480 21 Y N -0.730 119.483 120.300 -0.145 0.000 2.524 21 Y HA 0.308 4.866 4.550 0.012 0.000 0.266 21 Y C 1.807 177.627 175.900 -0.133 0.000 1.180 21 Y CA -0.135 57.853 58.100 -0.187 0.000 1.244 21 Y CB -0.048 38.240 38.460 -0.286 0.000 1.125 21 Y HN 0.099 nan 8.280 nan 0.000 0.524 22 A N 0.575 123.390 122.820 -0.008 0.000 1.883 22 A HA -0.225 4.103 4.320 0.013 0.000 0.217 22 A C 1.774 179.348 177.584 -0.016 0.000 1.186 22 A CA 2.066 54.094 52.037 -0.014 0.000 0.624 22 A CB -0.582 18.406 19.000 -0.020 0.000 0.822 22 A HN 0.476 nan 8.150 nan 0.000 0.444 23 D N -0.621 119.763 120.400 -0.026 0.000 2.332 23 D HA 0.189 4.837 4.640 0.013 0.000 0.244 23 D C 1.181 177.477 176.300 -0.006 0.000 1.136 23 D CA 0.614 54.608 54.000 -0.010 0.000 0.884 23 D CB -1.376 39.423 40.800 -0.002 0.000 0.906 23 D HN 0.542 nan 8.370 nan 0.000 0.520 24 G N 0.598 109.392 108.800 -0.010 0.000 2.454 24 G HA2 -0.397 3.571 3.960 0.013 0.000 0.323 24 G HA3 -0.397 3.571 3.960 0.013 0.000 0.323 24 G C 1.056 175.960 174.900 0.007 0.000 0.933 24 G CA 0.852 45.962 45.100 0.016 0.000 0.803 24 G HN 0.391 nan 8.290 nan 0.000 0.511 25 E N -0.486 119.696 120.200 -0.031 0.000 2.112 25 E HA 0.072 4.430 4.350 0.013 0.000 0.190 25 E C 2.852 179.377 176.600 -0.125 0.000 0.979 25 E CA 0.989 57.391 56.400 0.003 0.000 0.814 25 E CB -0.336 29.412 29.700 0.080 0.000 0.762 25 E HN 0.590 nan 8.360 nan 0.000 0.460 26 A N 1.351 123.922 122.820 -0.416 0.000 1.873 26 A HA -0.046 4.282 4.320 0.013 0.000 0.215 26 A C 2.388 179.822 177.584 -0.251 0.000 1.186 26 A CA 1.797 53.267 52.037 -0.945 0.000 0.616 26 A CB -0.545 17.705 19.000 -1.251 0.000 0.823 26 A HN 0.248 nan 8.150 nan 0.000 0.442 27 A N -0.502 122.228 122.820 -0.150 0.000 2.019 27 A HA -0.166 4.162 4.320 0.013 0.000 0.219 27 A C 2.203 179.682 177.584 -0.175 0.000 1.164 27 A CA 1.670 53.642 52.037 -0.108 0.000 0.644 27 A CB -0.490 18.507 19.000 -0.005 0.000 0.805 27 A HN 0.553 nan 8.150 nan 0.000 0.449 28 R N -0.199 120.271 120.500 -0.050 0.000 2.081 28 R HA -0.108 4.239 4.340 0.013 0.000 0.235 28 R C 1.733 178.037 176.300 0.007 0.000 1.131 28 R CA 1.978 58.079 56.100 0.002 0.000 0.960 28 R CB -0.197 30.153 30.300 0.083 0.000 0.856 28 R HN 0.536 nan 8.270 nan 0.000 0.436 29 V N -3.477 116.475 119.914 0.064 0.000 3.621 29 V HA 0.035 4.163 4.120 0.013 0.000 0.285 29 V C 1.787 177.991 176.094 0.183 0.000 1.346 29 V CA -0.224 62.155 62.300 0.132 0.000 1.104 29 V CB -0.574 31.371 31.823 0.203 0.000 0.913 29 V HN 0.381 nan 8.190 nan 0.000 0.432 30 W N 2.529 123.805 121.300 -0.040 0.000 2.292 30 W HA -0.287 4.379 4.660 0.011 0.000 0.304 30 W C 2.521 179.118 176.519 0.130 0.000 1.228 30 W CA 2.984 60.386 57.345 0.095 0.000 1.241 30 W CB -0.058 29.403 29.460 0.001 0.000 1.142 30 W HN 0.565 nan 8.180 nan 0.000 0.520 31 Q N -0.567 119.343 119.800 0.184 0.000 2.096 31 Q HA -0.220 4.128 4.340 0.013 0.000 0.204 31 Q C 1.999 178.047 176.000 0.081 0.000 0.982 31 Q CA 1.361 57.234 55.803 0.116 0.000 0.850 31 Q CB -1.354 27.435 28.738 0.084 0.000 0.901 31 Q HN 0.294 nan 8.270 nan 0.000 0.422 32 L N -0.448 120.833 121.223 0.096 0.000 2.127 32 L HA -0.003 4.345 4.340 0.013 0.000 0.203 32 L C 2.449 179.374 176.870 0.091 0.000 1.080 32 L CA 1.220 56.116 54.840 0.094 0.000 0.768 32 L CB -1.344 40.788 42.059 0.123 0.000 0.924 32 L HN 0.219 nan 8.230 nan 0.000 0.444 33 Y N 0.017 120.276 120.300 -0.067 0.000 2.165 33 Y HA -0.279 4.279 4.550 0.012 0.000 0.286 33 Y C 2.517 178.324 175.900 -0.156 0.000 1.155 33 Y CA 1.537 59.538 58.100 -0.165 0.000 1.164 33 Y CB -0.017 38.192 38.460 -0.419 0.000 0.978 33 Y HN 0.071 nan 8.280 nan 0.000 0.513 34 I N -0.110 120.272 120.570 -0.314 0.000 2.226 34 I HA -0.193 3.985 4.170 0.013 0.000 0.245 34 I C 1.700 177.734 176.117 -0.138 0.000 1.100 34 I CA 1.441 62.599 61.300 -0.237 0.000 1.374 34 I CB -0.871 37.075 38.000 -0.091 0.000 1.057 34 I HN 0.630 nan 8.210 nan 0.000 0.413 35 G N 0.537 109.297 108.800 -0.068 0.000 2.513 35 G HA2 -0.266 3.702 3.960 0.013 0.000 0.227 35 G HA3 -0.266 3.702 3.960 0.013 0.000 0.227 35 G C -0.586 174.308 174.900 -0.010 0.000 1.176 35 G CA -0.022 45.060 45.100 -0.030 0.000 0.967 35 G HN 0.307 nan 8.290 nan 0.000 0.587 36 D N 0.890 121.283 120.400 -0.013 0.000 2.312 36 D HA 0.561 5.209 4.640 0.013 0.000 0.252 36 D C 1.921 178.213 176.300 -0.013 0.000 1.150 36 D CA 0.898 54.895 54.000 -0.007 0.000 0.870 36 D CB 1.155 41.948 40.800 -0.010 0.000 1.153 36 D HN 0.620 nan 8.370 nan 0.000 0.457 37 T N 1.981 116.535 114.554 -0.000 0.000 2.851 37 T HA -0.087 4.271 4.350 0.013 0.000 0.262 37 T C 1.817 176.500 174.700 -0.028 0.000 1.043 37 T CA 0.468 62.568 62.100 -0.000 0.000 1.140 37 T CB -0.070 68.813 68.868 0.026 0.000 0.872 37 T HN 0.231 nan 8.240 nan 0.000 0.446 38 R N 1.639 122.124 120.500 -0.026 0.000 2.105 38 R HA 0.012 4.360 4.340 0.013 0.000 0.239 38 R C 2.881 179.142 176.300 -0.065 0.000 1.135 38 R CA 1.464 57.538 56.100 -0.043 0.000 0.967 38 R CB -1.016 29.267 30.300 -0.028 0.000 0.861 38 R HN 0.539 nan 8.270 nan 0.000 0.442 39 S N 0.260 115.928 115.700 -0.054 0.000 2.371 39 S HA -0.114 4.363 4.470 0.013 0.000 0.221 39 S C 2.052 176.603 174.600 -0.080 0.000 1.036 39 S CA 0.897 59.060 58.200 -0.061 0.000 0.965 39 S CB -0.091 63.085 63.200 -0.040 0.000 0.845 39 S HN 0.353 nan 8.310 nan 0.000 0.475 40 R N 0.277 120.739 120.500 -0.062 0.000 2.091 40 R HA -0.051 4.297 4.340 0.013 0.000 0.238 40 R C 2.235 178.467 176.300 -0.112 0.000 1.136 40 R CA 2.393 58.468 56.100 -0.043 0.000 0.959 40 R CB -1.422 28.869 30.300 -0.015 0.000 0.856 40 R HN 0.364 nan 8.270 nan 0.000 0.437 41 T N -0.416 114.027 114.554 -0.184 0.000 2.951 41 T HA 0.112 4.470 4.350 0.013 0.000 0.268 41 T C 1.701 176.118 174.700 -0.473 0.000 1.073 41 T CA 0.955 62.816 62.100 -0.398 0.000 1.134 41 T CB -0.292 68.442 68.868 -0.223 0.000 0.884 41 T HN 0.514 nan 8.240 nan 0.000 0.479 42 A N 0.990 123.646 122.820 -0.273 0.000 1.892 42 A HA -0.062 4.266 4.320 0.013 0.000 0.218 42 A C 1.169 178.595 177.584 -0.263 0.000 1.188 42 A CA 1.231 53.139 52.037 -0.215 0.000 0.631 42 A CB -0.426 18.497 19.000 -0.129 0.000 0.822 42 A HN 0.532 nan 8.150 nan 0.000 0.447 43 E N -1.874 118.169 120.200 -0.261 0.000 2.404 43 E HA 0.282 4.640 4.350 0.013 0.000 0.261 43 E C 0.460 176.782 176.600 -0.463 0.000 1.074 43 E CA 0.480 56.755 56.400 -0.208 0.000 0.917 43 E CB -0.037 29.634 29.700 -0.048 0.000 0.965 43 E HN 0.659 nan 8.360 nan 0.000 0.433 44 Y N 0.150 120.169 120.300 -0.468 0.000 4.860 44 Y HA -0.448 4.110 4.550 0.013 0.000 0.229 44 Y C 1.162 176.897 175.900 -0.275 0.000 0.996 44 Y CA 1.894 59.550 58.100 -0.740 0.000 1.957 44 Y CB -1.305 35.952 38.460 -2.005 0.000 1.564 44 Y HN 0.553 nan 8.280 nan 0.000 0.553 45 K N 1.327 121.443 120.400 -0.474 0.000 2.031 45 K HA 0.030 4.358 4.320 0.013 0.000 0.205 45 K C 2.354 178.904 176.600 -0.083 0.000 1.049 45 K CA 1.278 57.380 56.287 -0.308 0.000 0.939 45 K CB -0.379 31.934 32.500 -0.311 0.000 0.717 45 K HN 0.586 nan 8.250 nan 0.000 0.438 46 A N 0.439 123.229 122.820 -0.051 0.000 1.972 46 A HA -0.186 4.142 4.320 0.013 0.000 0.219 46 A C 1.916 179.551 177.584 0.085 0.000 1.169 46 A CA 1.360 53.404 52.037 0.013 0.000 0.635 46 A CB -0.907 18.100 19.000 0.012 0.000 0.810 46 A HN 0.728 nan 8.150 nan 0.000 0.446 47 W N 0.003 121.255 121.300 -0.080 0.000 2.407 47 W HA -0.060 4.607 4.660 0.013 0.000 0.305 47 W C 1.624 178.144 176.519 0.002 0.000 1.196 47 W CA 1.425 58.754 57.345 -0.027 0.000 1.311 47 W CB -0.223 29.218 29.460 -0.032 0.000 1.135 47 W HN 0.255 nan 8.180 nan 0.000 0.514 48 L N 0.754 122.114 121.223 0.229 0.000 2.005 48 L HA -0.137 4.211 4.340 0.013 0.000 0.207 48 L C 2.267 179.026 176.870 -0.184 0.000 1.072 48 L CA 1.833 56.617 54.840 -0.092 0.000 0.744 48 L CB -1.485 40.735 42.059 0.268 0.000 0.895 48 L HN 0.038 nan 8.230 nan 0.000 0.433 49 L N -0.045 121.139 121.223 -0.065 0.000 2.127 49 L HA -0.108 4.240 4.340 0.013 0.000 0.211 49 L C 2.404 179.289 176.870 0.025 0.000 1.089 49 L CA 1.858 56.703 54.840 0.008 0.000 0.757 49 L CB -1.820 40.267 42.059 0.048 0.000 0.899 49 L HN 0.411 nan 8.230 nan 0.000 0.434 50 G N -0.960 107.799 108.800 -0.068 0.000 2.454 50 G HA2 -0.235 3.733 3.960 0.013 0.000 0.214 50 G HA3 -0.235 3.733 3.960 0.013 0.000 0.214 50 G C 1.604 176.431 174.900 -0.121 0.000 1.217 50 G CA 0.663 45.717 45.100 -0.076 0.000 0.799 50 G HN 0.354 nan 8.290 nan 0.000 0.538 51 L N 0.561 121.585 121.223 -0.332 0.000 2.081 51 L HA -0.015 4.333 4.340 0.013 0.000 0.212 51 L C 2.627 179.414 176.870 -0.139 0.000 1.080 51 L CA 1.545 56.191 54.840 -0.323 0.000 0.754 51 L CB -0.373 41.209 42.059 -0.796 0.000 0.893 51 L HN 0.217 nan 8.230 nan 0.000 0.433 52 L N -1.013 120.129 121.223 -0.135 0.000 2.093 52 L HA -0.170 4.178 4.340 0.013 0.000 0.208 52 L C 2.756 179.722 176.870 0.160 0.000 1.085 52 L CA 1.354 56.207 54.840 0.022 0.000 0.755 52 L CB -0.337 41.762 42.059 0.067 0.000 0.904 52 L HN 0.231 nan 8.230 nan 0.000 0.435 53 R N -0.773 119.813 120.500 0.142 0.000 2.100 53 R HA -0.109 4.239 4.340 0.013 0.000 0.220 53 R C 2.232 178.572 176.300 0.068 0.000 1.091 53 R CA 0.601 56.760 56.100 0.099 0.000 0.986 53 R CB -0.146 30.192 30.300 0.063 0.000 0.888 53 R HN 0.294 nan 8.270 nan 0.000 0.444 54 Q N 0.046 119.890 119.800 0.073 0.000 2.368 54 Q HA -0.195 4.153 4.340 0.013 0.000 0.210 54 Q C 0.265 176.231 176.000 -0.057 0.000 0.982 54 Q CA 1.562 57.378 55.803 0.022 0.000 0.884 54 Q CB 0.139 28.899 28.738 0.037 0.000 0.933 54 Q HN 0.484 nan 8.270 nan 0.000 0.460 55 H N -1.834 117.220 119.070 -0.028 0.000 2.784 55 H HA 0.310 4.874 4.556 0.013 0.000 0.273 55 H C 0.110 175.443 175.328 0.007 0.000 1.112 55 H CA 0.330 56.368 56.048 -0.016 0.000 1.162 55 H CB 1.090 30.835 29.762 -0.027 0.000 1.586 55 H HN 0.306 nan 8.280 nan 0.000 0.548 56 G N 1.505 110.372 108.800 0.111 0.000 2.325 56 G HA2 -0.276 3.692 3.960 0.013 0.000 0.274 56 G HA3 -0.276 3.692 3.960 0.013 0.000 0.274 56 G C -0.218 174.762 174.900 0.133 0.000 0.921 56 G CA 0.419 45.574 45.100 0.093 0.000 1.340 56 G HN 0.464 nan 8.290 nan 0.000 0.447 57 C N 2.741 122.128 119.300 0.145 0.000 2.417 57 C HA 0.786 5.254 4.460 0.013 0.000 0.324 57 C C 1.159 176.253 174.990 0.173 0.000 1.240 57 C CA -0.318 58.764 59.018 0.108 0.000 1.632 57 C CB 1.259 29.058 27.740 0.099 0.000 2.241 57 C HN 0.786 nan 8.230 nan 0.000 0.499 58 H N -0.136 119.002 119.070 0.114 0.000 2.657 58 H HA 0.228 4.791 4.556 0.013 0.000 0.262 58 H C 0.318 175.761 175.328 0.191 0.000 0.965 58 H CA -0.191 55.913 56.048 0.093 0.000 1.184 58 H CB 0.001 29.758 29.762 -0.009 0.000 1.443 58 H HN 0.485 nan 8.280 nan 0.000 0.462 59 R N 2.293 122.641 120.500 -0.253 0.000 2.248 59 R HA 0.398 4.746 4.340 0.013 0.000 0.337 59 R C -1.026 175.394 176.300 0.199 0.000 1.106 59 R CA -0.220 55.888 56.100 0.013 0.000 0.959 59 R CB 1.116 31.334 30.300 -0.138 0.000 1.075 59 R HN 0.010 nan 8.270 nan 0.000 0.480 60 V N 5.286 125.344 119.914 0.240 0.000 2.487 60 V HA 0.310 4.438 4.120 0.013 0.000 0.298 60 V C -0.476 175.636 176.094 0.030 0.000 1.028 60 V CA -1.047 61.331 62.300 0.130 0.000 0.860 60 V CB 1.801 33.650 31.823 0.044 0.000 0.991 60 V HN 0.482 nan 8.190 nan 0.000 0.427 61 L N 3.503 124.574 121.223 -0.254 0.000 2.307 61 L HA 0.750 5.098 4.340 0.013 0.000 0.284 61 L C -0.582 176.151 176.870 -0.228 0.000 1.023 61 L CA 0.176 54.727 54.840 -0.482 0.000 0.810 61 L CB 1.596 42.832 42.059 -1.371 0.000 1.231 61 L HN 0.683 nan 8.230 nan 0.000 0.423 62 D N 3.512 123.855 120.400 -0.094 0.000 2.454 62 D HA 0.186 4.834 4.640 0.013 0.000 0.225 62 D C 0.854 177.175 176.300 0.036 0.000 1.081 62 D CA -0.261 53.733 54.000 -0.009 0.000 0.864 62 D CB 1.463 42.300 40.800 0.061 0.000 1.040 62 D HN 0.475 nan 8.370 nan 0.000 0.517 63 V N 2.008 121.959 119.914 0.062 0.000 3.380 63 V HA 0.328 4.456 4.120 0.013 0.000 0.268 63 V C 1.058 177.443 176.094 0.484 0.000 1.168 63 V CA 0.978 63.427 62.300 0.250 0.000 1.156 63 V CB -0.424 31.521 31.823 0.203 0.000 0.785 63 V HN 0.513 nan 8.190 nan 0.000 0.487 64 A N -1.198 121.796 122.820 0.290 0.000 2.812 64 A HA 0.352 4.680 4.320 0.013 0.000 0.294 64 A C 1.401 179.040 177.584 0.092 0.000 1.014 64 A CA 0.395 52.596 52.037 0.273 0.000 1.024 64 A CB -0.478 18.730 19.000 0.346 0.000 1.162 64 A HN 0.494 nan 8.150 nan 0.000 0.511 65 C N -0.341 119.004 119.300 0.075 0.000 2.382 65 C HA 0.059 4.526 4.460 0.013 0.000 0.274 65 C C 2.344 177.360 174.990 0.043 0.000 1.180 65 C CA 2.173 61.243 59.018 0.087 0.000 1.799 65 C CB -1.360 26.438 27.740 0.097 0.000 2.094 65 C HN 1.885 nan 8.230 nan 0.000 0.468 66 G N -0.339 108.409 108.800 -0.087 0.000 2.611 66 G HA2 -0.416 3.552 3.960 0.013 0.000 0.301 66 G HA3 -0.416 3.552 3.960 0.013 0.000 0.301 66 G C 0.957 175.812 174.900 -0.075 0.000 1.233 66 G CA 1.923 46.901 45.100 -0.203 0.000 0.993 66 G HN 1.302 nan 8.290 nan 0.000 0.553 67 T N -0.873 113.671 114.554 -0.018 0.000 3.118 67 T HA 0.406 4.764 4.350 0.013 0.000 0.260 67 T C 2.270 177.124 174.700 0.257 0.000 1.139 67 T CA 1.488 63.669 62.100 0.136 0.000 1.085 67 T CB -0.014 68.953 68.868 0.164 0.000 0.934 67 T HN 2.739 nan 8.240 nan 0.000 0.518 68 G N 0.415 109.365 108.800 0.249 0.000 2.142 68 G HA2 -0.272 3.696 3.960 0.013 0.000 0.225 68 G HA3 -0.272 3.696 3.960 0.013 0.000 0.225 68 G C 0.745 175.796 174.900 0.253 0.000 1.015 68 G CA 0.184 45.503 45.100 0.365 0.000 0.716 68 G HN 0.495 nan 8.290 nan 0.000 0.508 69 V N 0.057 120.095 119.914 0.207 0.000 2.282 69 V HA -0.165 3.963 4.120 0.013 0.000 0.249 69 V C 2.355 178.505 176.094 0.093 0.000 1.057 69 V CA 3.105 65.500 62.300 0.158 0.000 1.032 69 V CB -0.123 31.808 31.823 0.180 0.000 0.645 69 V HN 0.532 nan 8.190 nan 0.000 0.447 70 D N -1.245 119.209 120.400 0.091 0.000 2.240 70 D HA -0.032 4.616 4.640 0.013 0.000 0.206 70 D C 2.374 178.645 176.300 -0.048 0.000 0.963 70 D CA 1.208 55.236 54.000 0.045 0.000 0.863 70 D CB 0.112 40.964 40.800 0.086 0.000 0.973 70 D HN 0.416 nan 8.370 nan 0.000 0.501 71 S N 0.990 116.676 115.700 -0.023 0.000 2.351 71 S HA -0.125 4.353 4.470 0.013 0.000 0.220 71 S C 2.196 176.528 174.600 -0.447 0.000 1.035 71 S CA 0.604 58.724 58.200 -0.132 0.000 1.031 71 S CB -0.239 63.057 63.200 0.160 0.000 0.928 71 S HN 0.180 nan 8.310 nan 0.000 0.433 72 I N 1.407 121.685 120.570 -0.488 0.000 2.185 72 I HA -0.320 3.858 4.170 0.013 0.000 0.246 72 I C 2.475 178.411 176.117 -0.302 0.000 1.088 72 I CA 1.633 62.622 61.300 -0.519 0.000 1.347 72 I CB -0.298 37.639 38.000 -0.105 0.000 1.041 72 I HN 0.394 nan 8.210 nan 0.000 0.415 73 M N 0.530 120.024 119.600 -0.177 0.000 2.082 73 M HA -0.283 4.205 4.480 0.013 0.000 0.258 73 M C 2.289 178.478 176.300 -0.186 0.000 1.071 73 M CA 2.090 57.311 55.300 -0.132 0.000 1.103 73 M CB -0.202 32.334 32.600 -0.106 0.000 1.307 73 M HN 0.168 nan 8.290 nan 0.000 0.409 74 L N -0.450 120.608 121.223 -0.276 0.000 2.079 74 L HA -0.207 4.141 4.340 0.013 0.000 0.210 74 L C 2.428 179.198 176.870 -0.167 0.000 1.081 74 L CA 1.031 55.660 54.840 -0.352 0.000 0.752 74 L CB -0.974 40.809 42.059 -0.460 0.000 0.896 74 L HN 0.271 nan 8.230 nan 0.000 0.433 75 V N 0.048 119.728 119.914 -0.389 0.000 2.255 75 V HA -0.297 3.831 4.120 0.013 0.000 0.247 75 V C 2.442 178.319 176.094 -0.362 0.000 1.051 75 V CA 1.929 63.904 62.300 -0.542 0.000 1.018 75 V CB -0.439 30.628 31.823 -1.260 0.000 0.641 75 V HN 0.457 nan 8.190 nan 0.000 0.445 76 E N -0.375 119.654 120.200 -0.284 0.000 2.085 76 E HA -0.205 4.153 4.350 0.013 0.000 0.194 76 E C 1.924 178.532 176.600 0.014 0.000 0.994 76 E CA 1.065 57.433 56.400 -0.053 0.000 0.801 76 E CB -0.103 29.620 29.700 0.038 0.000 0.743 76 E HN 0.536 nan 8.360 nan 0.000 0.453 77 E N -0.094 120.148 120.200 0.069 0.000 2.485 77 E HA 0.006 4.364 4.350 0.013 0.000 0.194 77 E C 0.469 177.202 176.600 0.220 0.000 1.098 77 E CA 0.407 56.924 56.400 0.195 0.000 0.878 77 E CB 0.163 30.077 29.700 0.357 0.000 0.939 77 E HN 0.359 nan 8.360 nan 0.000 0.503 78 G N 1.606 110.477 108.800 0.119 0.000 2.350 78 G HA2 -0.281 3.686 3.960 0.013 0.000 0.298 78 G HA3 -0.281 3.686 3.960 0.013 0.000 0.298 78 G C -0.212 174.689 174.900 0.003 0.000 1.037 78 G CA 0.201 45.317 45.100 0.026 0.000 1.074 78 G HN 0.125 nan 8.290 nan 0.000 0.511 79 F N -0.518 119.393 119.950 -0.065 0.000 2.525 79 F HA 0.759 5.294 4.527 0.013 0.000 0.346 79 F C 1.008 176.810 175.800 0.004 0.000 1.072 79 F CA -0.967 57.028 58.000 -0.009 0.000 1.033 79 F CB 1.738 40.728 39.000 -0.016 0.000 1.324 79 F HN 0.058 nan 8.300 nan 0.000 0.491 80 S N 1.364 117.231 115.700 0.279 0.000 2.695 80 S HA 0.448 4.926 4.470 0.013 0.000 0.275 80 S C -1.156 173.576 174.600 0.219 0.000 1.203 80 S CA -0.468 57.858 58.200 0.210 0.000 1.061 80 S CB -0.252 63.083 63.200 0.224 0.000 1.152 80 S HN 0.494 nan 8.310 nan 0.000 0.495 81 V N 5.505 125.524 119.914 0.175 0.000 2.435 81 V HA 0.849 4.977 4.120 0.013 0.000 0.290 81 V C -0.131 176.136 176.094 0.290 0.000 1.030 81 V CA -0.136 62.269 62.300 0.175 0.000 0.881 81 V CB 1.589 33.438 31.823 0.042 0.000 0.983 81 V HN 0.792 nan 8.190 nan 0.000 0.445 82 T N 3.700 118.404 114.554 0.250 0.000 2.864 82 T HA 0.646 5.003 4.350 0.013 0.000 0.299 82 T C -0.415 174.370 174.700 0.141 0.000 1.011 82 T CA -0.231 62.007 62.100 0.230 0.000 0.975 82 T CB 0.881 69.901 68.868 0.255 0.000 0.962 82 T HN 0.977 nan 8.240 nan 0.000 0.448 83 S N 3.442 119.247 115.700 0.175 0.000 2.472 83 S HA 0.805 5.283 4.470 0.013 0.000 0.303 83 S C 0.242 174.863 174.600 0.035 0.000 1.099 83 S CA -0.786 57.491 58.200 0.128 0.000 1.077 83 S CB 1.381 64.751 63.200 0.284 0.000 1.031 83 S HN 1.225 nan 8.310 nan 0.000 0.487 84 V N -1.114 118.815 119.914 0.024 0.000 3.046 84 V HA 0.881 5.009 4.120 0.013 0.000 0.316 84 V C -0.911 175.174 176.094 -0.016 0.000 1.104 84 V CA -0.704 61.591 62.300 -0.008 0.000 1.006 84 V CB 1.971 33.796 31.823 0.004 0.000 1.058 84 V HN 0.985 nan 8.190 nan 0.000 0.440 85 D N 0.171 120.515 120.400 -0.094 0.000 2.685 85 D HA 0.505 5.153 4.640 0.013 0.000 0.236 85 D C 0.331 176.476 176.300 -0.258 0.000 1.233 85 D CA 0.156 54.041 54.000 -0.193 0.000 0.760 85 D CB 2.434 43.120 40.800 -0.191 0.000 1.410 85 D HN 0.846 nan 8.370 nan 0.000 0.439 86 A N 1.594 124.182 122.820 -0.387 0.000 1.970 86 A HA 0.089 4.417 4.320 0.013 0.000 0.216 86 A C 1.136 178.562 177.584 -0.262 0.000 1.170 86 A CA 0.937 52.771 52.037 -0.338 0.000 0.645 86 A CB -0.024 18.712 19.000 -0.439 0.000 0.816 86 A HN 0.298 nan 8.150 nan 0.000 0.447 87 S N 0.900 116.421 115.700 -0.299 0.000 2.430 87 S HA 0.259 4.737 4.470 0.013 0.000 0.289 87 S C 0.733 175.227 174.600 -0.177 0.000 1.143 87 S CA -0.091 57.975 58.200 -0.222 0.000 1.067 87 S CB 0.440 63.481 63.200 -0.265 0.000 0.964 87 S HN 0.485 nan 8.310 nan 0.000 0.485 88 D N 4.719 125.042 120.400 -0.127 0.000 2.312 88 D HA -0.091 4.556 4.640 0.013 0.000 0.211 88 D C 1.398 177.646 176.300 -0.087 0.000 0.964 88 D CA 0.645 54.578 54.000 -0.111 0.000 0.877 88 D CB -0.042 40.698 40.800 -0.099 0.000 0.924 88 D HN 0.482 nan 8.370 nan 0.000 0.515 89 K N -0.353 120.011 120.400 -0.060 0.000 2.063 89 K HA -0.033 4.295 4.320 0.013 0.000 0.208 89 K C 2.224 178.872 176.600 0.080 0.000 1.048 89 K CA 1.264 57.552 56.287 0.001 0.000 0.928 89 K CB -0.028 32.488 32.500 0.027 0.000 0.713 89 K HN 0.060 nan 8.250 nan 0.000 0.442 90 M N -0.441 119.153 119.600 -0.009 0.000 2.134 90 M HA -0.093 4.395 4.480 0.013 0.000 0.262 90 M C 2.025 178.360 176.300 0.060 0.000 1.076 90 M CA 0.984 56.280 55.300 -0.006 0.000 1.143 90 M CB -0.755 31.651 32.600 -0.323 0.000 1.346 90 M HN 0.108 nan 8.290 nan 0.000 0.421 91 L N 1.456 122.641 121.223 -0.063 0.000 2.064 91 L HA -0.262 4.086 4.340 0.013 0.000 0.216 91 L C 2.549 179.385 176.870 -0.057 0.000 1.077 91 L CA 1.918 56.715 54.840 -0.072 0.000 0.766 91 L CB -1.065 40.922 42.059 -0.120 0.000 0.890 91 L HN 0.362 nan 8.230 nan 0.000 0.435 92 K N -1.411 118.934 120.400 -0.092 0.000 2.144 92 K HA -0.284 4.044 4.320 0.013 0.000 0.209 92 K C 2.115 178.560 176.600 -0.258 0.000 1.047 92 K CA 2.279 58.437 56.287 -0.217 0.000 0.927 92 K CB -0.408 31.891 32.500 -0.334 0.000 0.716 92 K HN 0.386 nan 8.250 nan 0.000 0.454 93 Y N 0.180 120.475 120.300 -0.009 0.000 2.286 93 Y HA 0.003 4.559 4.550 0.010 0.000 0.293 93 Y C 2.570 178.523 175.900 0.088 0.000 1.124 93 Y CA 0.874 59.003 58.100 0.047 0.000 1.178 93 Y CB -0.447 38.055 38.460 0.068 0.000 1.010 93 Y HN 0.192 nan 8.280 nan 0.000 0.536 94 A N 0.551 123.497 122.820 0.209 0.000 1.873 94 A HA -0.202 4.126 4.320 0.013 0.000 0.218 94 A C 2.117 179.733 177.584 0.054 0.000 1.193 94 A CA 1.758 53.920 52.037 0.207 0.000 0.629 94 A CB -1.063 17.961 19.000 0.041 0.000 0.826 94 A HN 0.322 nan 8.150 nan 0.000 0.447 95 L N -0.081 121.091 121.223 -0.085 0.000 2.021 95 L HA -0.234 4.114 4.340 0.013 0.000 0.215 95 L C 2.381 179.284 176.870 0.056 0.000 1.074 95 L CA 2.265 57.051 54.840 -0.091 0.000 0.760 95 L CB -1.317 40.666 42.059 -0.125 0.000 0.889 95 L HN 0.447 nan 8.230 nan 0.000 0.433 96 K N -0.752 119.684 120.400 0.060 0.000 2.063 96 K HA -0.246 4.082 4.320 0.013 0.000 0.208 96 K C 2.037 178.764 176.600 0.212 0.000 1.048 96 K CA 1.553 57.911 56.287 0.117 0.000 0.928 96 K CB -0.013 32.529 32.500 0.070 0.000 0.713 96 K HN 0.197 nan 8.250 nan 0.000 0.442 97 E N 1.011 121.353 120.200 0.237 0.000 2.031 97 E HA -0.167 4.191 4.350 0.013 0.000 0.193 97 E C 1.951 178.688 176.600 0.227 0.000 0.994 97 E CA 1.293 57.832 56.400 0.231 0.000 0.800 97 E CB -0.024 29.881 29.700 0.342 0.000 0.752 97 E HN 0.079 nan 8.360 nan 0.000 0.447 98 R N -0.355 120.423 120.500 0.464 0.000 2.133 98 R HA -0.194 4.154 4.340 0.013 0.000 0.247 98 R C 2.266 178.750 176.300 0.306 0.000 1.151 98 R CA 1.715 58.151 56.100 0.559 0.000 0.971 98 R CB -0.571 30.017 30.300 0.481 0.000 0.866 98 R HN 0.492 nan 8.270 nan 0.000 0.447 99 W N 1.378 122.731 121.300 0.087 0.000 2.407 99 W HA -0.149 4.517 4.660 0.012 0.000 0.305 99 W C 1.125 177.653 176.519 0.014 0.000 1.196 99 W CA 1.310 58.680 57.345 0.042 0.000 1.311 99 W CB -0.297 29.171 29.460 0.013 0.000 1.135 99 W HN 0.148 nan 8.180 nan 0.000 0.514 100 N N 0.648 119.367 118.700 0.032 0.000 2.149 100 N HA -0.183 4.565 4.740 0.013 0.000 0.188 100 N C 1.294 176.676 175.510 -0.212 0.000 1.019 100 N CA 1.705 54.703 53.050 -0.088 0.000 0.857 100 N CB -0.611 37.875 38.487 -0.002 0.000 0.997 100 N HN 0.251 nan 8.380 nan 0.000 0.426 101 R N 0.813 121.168 120.500 -0.241 0.000 2.586 101 R HA 0.228 4.576 4.340 0.013 0.000 0.306 101 R C 1.321 177.521 176.300 -0.166 0.000 1.079 101 R CA -0.191 55.719 56.100 -0.317 0.000 1.083 101 R CB 0.124 29.950 30.300 -0.792 0.000 1.306 101 R HN 0.261 nan 8.270 nan 0.000 0.567 102 R N 1.831 122.195 120.500 -0.228 0.000 2.193 102 R HA -0.117 4.231 4.340 0.013 0.000 0.229 102 R C 0.702 176.922 176.300 -0.133 0.000 1.110 102 R CA 1.413 57.395 56.100 -0.197 0.000 0.988 102 R CB 0.064 30.017 30.300 -0.579 0.000 0.871 102 R HN 0.097 nan 8.270 nan 0.000 0.458 103 K N 0.660 120.969 120.400 -0.151 0.000 2.366 103 K HA 0.028 4.356 4.320 0.013 0.000 0.198 103 K C 0.035 176.628 176.600 -0.012 0.000 1.044 103 K CA 0.558 56.792 56.287 -0.089 0.000 0.973 103 K CB 0.258 32.697 32.500 -0.102 0.000 0.767 103 K HN 0.296 nan 8.250 nan 0.000 0.475 104 E N 2.020 122.240 120.200 0.032 0.000 2.029 104 E HA 0.010 4.368 4.350 0.013 0.000 0.276 104 E C -1.924 174.776 176.600 0.166 0.000 1.163 104 E CA -1.742 54.729 56.400 0.119 0.000 0.909 104 E CB 0.732 30.557 29.700 0.209 0.000 1.046 104 E HN 0.010 nan 8.360 nan 0.000 0.406 105 P HA -0.354 nan 4.420 nan 0.000 0.222 105 P C 1.122 178.478 177.300 0.094 0.000 1.155 105 P CA 1.778 64.927 63.100 0.081 0.000 0.890 105 P CB 0.219 31.948 31.700 0.049 0.000 0.790 106 A N -1.046 121.827 122.820 0.089 0.000 1.865 106 A HA -0.186 4.142 4.320 0.013 0.000 0.217 106 A C 2.180 179.763 177.584 -0.002 0.000 1.191 106 A CA 1.728 53.769 52.037 0.006 0.000 0.623 106 A CB -1.756 17.204 19.000 -0.067 0.000 0.826 106 A HN 0.107 nan 8.150 nan 0.000 0.444 107 F N -0.012 119.990 119.950 0.087 0.000 2.216 107 F HA -0.133 4.403 4.527 0.015 0.000 0.300 107 F C 2.023 177.944 175.800 0.203 0.000 1.085 107 F CA 1.654 59.758 58.000 0.173 0.000 1.326 107 F CB -0.329 38.756 39.000 0.143 0.000 1.027 107 F HN 0.397 nan 8.300 nan 0.000 0.497 108 D N 0.198 120.763 120.400 0.275 0.000 2.309 108 D HA -0.158 4.490 4.640 0.013 0.000 0.212 108 D C 1.425 177.832 176.300 0.178 0.000 0.968 108 D CA 1.122 55.234 54.000 0.187 0.000 0.882 108 D CB -0.048 40.819 40.800 0.111 0.000 0.918 108 D HN 0.223 nan 8.370 nan 0.000 0.503 109 K N -1.033 119.474 120.400 0.177 0.000 2.358 109 K HA 0.074 4.402 4.320 0.013 0.000 0.200 109 K C -0.153 176.586 176.600 0.231 0.000 1.030 109 K CA -0.619 55.763 56.287 0.159 0.000 1.097 109 K CB 0.332 32.899 32.500 0.111 0.000 0.862 109 K HN 0.160 nan 8.250 nan 0.000 0.534 110 W N 2.693 124.015 121.300 0.037 0.000 2.308 110 W HA 0.113 4.780 4.660 0.012 0.000 0.324 110 W C -0.589 175.971 176.519 0.068 0.000 1.387 110 W CA -0.627 56.730 57.345 0.020 0.000 1.250 110 W CB 0.324 29.789 29.460 0.007 0.000 1.257 110 W HN -0.321 nan 8.180 nan 0.000 0.554 111 V N 9.092 129.132 119.914 0.210 0.000 2.427 111 V HA 0.407 4.535 4.120 0.013 0.000 0.286 111 V C 0.135 176.075 176.094 -0.257 0.000 1.034 111 V CA -0.804 61.479 62.300 -0.027 0.000 0.893 111 V CB 1.186 33.062 31.823 0.090 0.000 0.982 111 V HN 0.310 nan 8.190 nan 0.000 0.452 112 I N 4.580 124.963 120.570 -0.312 0.000 2.468 112 I HA 0.582 4.760 4.170 0.013 0.000 0.285 112 I C -0.703 175.309 176.117 -0.175 0.000 1.039 112 I CA -0.465 60.637 61.300 -0.330 0.000 1.074 112 I CB 1.992 39.666 38.000 -0.544 0.000 1.228 112 I HN 0.469 nan 8.210 nan 0.000 0.436 113 E N 4.095 124.227 120.200 -0.114 0.000 2.393 113 E HA 0.462 4.820 4.350 0.013 0.000 0.273 113 E C -1.160 175.392 176.600 -0.081 0.000 0.918 113 E CA -0.850 55.502 56.400 -0.080 0.000 0.773 113 E CB 2.306 31.984 29.700 -0.037 0.000 1.275 113 E HN 0.453 nan 8.360 nan 0.000 0.451 114 E N 0.280 120.432 120.200 -0.079 0.000 2.331 114 E HA 0.626 4.984 4.350 0.013 0.000 0.272 114 E C -0.925 175.630 176.600 -0.074 0.000 1.036 114 E CA -0.348 55.996 56.400 -0.092 0.000 0.864 114 E CB 1.244 30.888 29.700 -0.092 0.000 1.035 114 E HN 0.460 nan 8.360 nan 0.000 0.408 115 A N 3.437 126.200 122.820 -0.096 0.000 2.605 115 A HA 0.455 4.783 4.320 0.013 0.000 0.294 115 A C -1.565 175.938 177.584 -0.136 0.000 1.062 115 A CA -0.826 51.169 52.037 -0.070 0.000 0.682 115 A CB 1.649 20.641 19.000 -0.014 0.000 1.278 115 A HN 0.516 nan 8.150 nan 0.000 0.410 116 N N 1.250 119.891 118.700 -0.098 0.000 2.399 116 N HA 0.259 5.007 4.740 0.013 0.000 0.284 116 N C 0.566 176.084 175.510 0.014 0.000 1.025 116 N CA -0.636 52.312 53.050 -0.170 0.000 0.885 116 N CB 0.734 39.139 38.487 -0.138 0.000 1.339 116 N HN 0.637 nan 8.380 nan 0.000 0.487 117 W N 2.574 123.878 121.300 0.007 0.000 2.275 117 W HA -0.241 4.427 4.660 0.014 0.000 0.321 117 W C 1.762 178.306 176.519 0.041 0.000 1.269 117 W CA 0.305 57.675 57.345 0.040 0.000 1.274 117 W CB -0.995 28.521 29.460 0.094 0.000 1.141 117 W HN 0.495 nan 8.180 nan 0.000 0.493 118 L N 0.148 121.515 121.223 0.240 0.000 2.081 118 L HA -0.175 4.173 4.340 0.013 0.000 0.212 118 L C 2.293 179.223 176.870 0.101 0.000 1.080 118 L CA 2.677 57.607 54.840 0.150 0.000 0.754 118 L CB -1.821 40.292 42.059 0.091 0.000 0.893 118 L HN 0.194 nan 8.230 nan 0.000 0.433 119 T N -5.365 109.235 114.554 0.077 0.000 3.182 119 T HA 0.112 4.470 4.350 0.013 0.000 0.277 119 T C 1.593 176.329 174.700 0.060 0.000 1.013 119 T CA -0.224 61.908 62.100 0.053 0.000 0.900 119 T CB -0.160 68.723 68.868 0.026 0.000 1.098 119 T HN 0.000 nan 8.240 nan 0.000 0.543 120 L N 3.290 124.568 121.223 0.092 0.000 2.034 120 L HA -0.206 4.142 4.340 0.013 0.000 0.217 120 L C 1.933 178.848 176.870 0.074 0.000 1.077 120 L CA 2.749 57.648 54.840 0.097 0.000 0.769 120 L CB -0.751 41.392 42.059 0.140 0.000 0.890 120 L HN 0.480 nan 8.230 nan 0.000 0.435 121 D N -0.994 119.444 120.400 0.063 0.000 2.248 121 D HA -0.318 4.330 4.640 0.013 0.000 0.191 121 D C 1.702 178.032 176.300 0.049 0.000 1.013 121 D CA 2.408 56.439 54.000 0.051 0.000 0.883 121 D CB -0.410 40.413 40.800 0.038 0.000 0.915 121 D HN 0.464 nan 8.370 nan 0.000 0.448 122 K N -0.617 119.810 120.400 0.043 0.000 2.262 122 K HA 0.119 4.447 4.320 0.013 0.000 0.200 122 K C 1.603 178.227 176.600 0.039 0.000 1.058 122 K CA 0.498 56.807 56.287 0.037 0.000 0.974 122 K CB 0.031 32.546 32.500 0.026 0.000 0.910 122 K HN -0.099 nan 8.250 nan 0.000 0.484 123 D N 1.147 121.570 120.400 0.038 0.000 2.170 123 D HA -0.127 4.521 4.640 0.013 0.000 0.193 123 D C 0.149 176.477 176.300 0.047 0.000 1.004 123 D CA 1.341 55.359 54.000 0.032 0.000 0.860 123 D CB 0.024 40.840 40.800 0.027 0.000 0.931 123 D HN 0.076 nan 8.370 nan 0.000 0.448 124 V N 0.717 120.674 119.914 0.071 0.000 2.419 124 V HA 0.282 4.410 4.120 0.013 0.000 0.287 124 V C -2.575 173.598 176.094 0.131 0.000 1.017 124 V CA -1.737 60.627 62.300 0.106 0.000 0.844 124 V CB 1.847 33.741 31.823 0.119 0.000 1.011 124 V HN -0.101 nan 8.190 nan 0.000 0.429 125 P HA 0.313 nan 4.420 nan 0.000 0.280 125 P C 0.554 177.922 177.300 0.113 0.000 1.300 125 P CA 0.051 63.205 63.100 0.090 0.000 0.785 125 P CB 1.890 33.623 31.700 0.054 0.000 0.874 126 A N 4.350 127.251 122.820 0.135 0.000 1.878 126 A HA 0.254 4.582 4.320 0.013 0.000 0.213 126 A C 1.839 179.398 177.584 -0.041 0.000 1.192 126 A CA 1.589 53.693 52.037 0.112 0.000 0.619 126 A CB -1.450 17.694 19.000 0.239 0.000 0.837 126 A HN 0.594 nan 8.150 nan 0.000 0.446 127 G N 0.975 109.776 108.800 0.002 0.000 2.879 127 G HA2 -0.584 3.384 3.960 0.013 0.000 0.353 127 G HA3 -0.584 3.384 3.960 0.013 0.000 0.353 127 G C 0.819 175.692 174.900 -0.044 0.000 1.182 127 G CA 2.011 47.100 45.100 -0.019 0.000 0.957 127 G HN 0.772 nan 8.290 nan 0.000 0.587 128 D N 1.241 121.587 120.400 -0.089 0.000 2.172 128 D HA 0.294 4.942 4.640 0.013 0.000 0.196 128 D C 1.724 177.955 176.300 -0.116 0.000 0.999 128 D CA 2.286 56.224 54.000 -0.104 0.000 0.856 128 D CB -0.580 40.132 40.800 -0.147 0.000 0.934 128 D HN 2.142 nan 8.370 nan 0.000 0.453 129 G N -1.099 107.595 108.800 -0.177 0.000 2.685 129 G HA2 0.018 3.986 3.960 0.013 0.000 0.387 129 G HA3 0.018 3.986 3.960 0.013 0.000 0.387 129 G C -0.860 173.876 174.900 -0.273 0.000 1.324 129 G CA -0.578 44.476 45.100 -0.077 0.000 0.878 129 G HN 0.184 nan 8.290 nan 0.000 0.527 130 F N -0.164 119.789 119.950 0.005 0.000 2.561 130 F HA 0.527 5.062 4.527 0.014 0.000 0.321 130 F C 1.145 176.925 175.800 -0.033 0.000 1.065 130 F CA -0.554 57.436 58.000 -0.016 0.000 0.934 130 F CB 1.852 40.853 39.000 0.000 0.000 1.215 130 F HN 0.384 nan 8.300 nan 0.000 0.471 131 D N 1.026 121.486 120.400 0.100 0.000 2.178 131 D HA 0.146 4.794 4.640 0.013 0.000 0.202 131 D C 0.301 176.635 176.300 0.057 0.000 0.974 131 D CA 1.074 55.083 54.000 0.016 0.000 0.841 131 D CB 0.119 40.852 40.800 -0.111 0.000 0.953 131 D HN 0.425 nan 8.370 nan 0.000 0.478 132 A N -0.389 122.486 122.820 0.092 0.000 2.589 132 A HA 0.548 4.876 4.320 0.013 0.000 0.296 132 A C -1.426 176.169 177.584 0.018 0.000 1.062 132 A CA -0.606 51.456 52.037 0.041 0.000 0.686 132 A CB 1.700 20.701 19.000 0.001 0.000 1.282 132 A HN -0.102 nan 8.150 nan 0.000 0.404 133 V N 2.737 122.646 119.914 -0.008 0.000 2.540 133 V HA 0.616 4.744 4.120 0.013 0.000 0.302 133 V C -0.458 175.607 176.094 -0.048 0.000 1.035 133 V CA -0.320 61.942 62.300 -0.064 0.000 0.873 133 V CB 1.504 33.293 31.823 -0.056 0.000 0.992 133 V HN 0.886 nan 8.190 nan 0.000 0.428 134 I N 1.898 122.432 120.570 -0.061 0.000 2.465 134 I HA 0.649 4.827 4.170 0.013 0.000 0.291 134 I C -0.284 175.810 176.117 -0.039 0.000 1.014 134 I CA -0.336 60.945 61.300 -0.032 0.000 1.093 134 I CB 1.789 39.781 38.000 -0.014 0.000 1.267 134 I HN 0.590 nan 8.210 nan 0.000 0.431 135 C N 7.360 126.629 119.300 -0.051 0.000 3.290 135 C HA 0.561 5.029 4.460 0.013 0.000 0.206 135 C C 0.212 175.164 174.990 -0.064 0.000 1.639 135 C CA -0.447 58.528 59.018 -0.071 0.000 1.408 135 C CB -1.551 26.068 27.740 -0.201 0.000 2.197 135 C HN 0.851 nan 8.230 nan 0.000 0.508 136 L N 1.453 122.624 121.223 -0.086 0.000 2.505 136 L HA 0.553 4.900 4.340 0.013 0.000 0.226 136 L C 1.631 178.275 176.870 -0.377 0.000 1.211 136 L CA 1.237 55.928 54.840 -0.248 0.000 0.828 136 L CB 0.126 42.014 42.059 -0.285 0.000 1.331 136 L HN 0.567 nan 8.230 nan 0.000 0.513 137 G N 0.621 108.807 108.800 -1.023 0.000 2.198 137 G HA2 -0.370 3.598 3.960 0.013 0.000 0.260 137 G HA3 -0.370 3.598 3.960 0.013 0.000 0.260 137 G C 0.457 175.347 174.900 -0.017 0.000 1.025 137 G CA 0.529 45.075 45.100 -0.922 0.000 0.769 137 G HN 0.855 nan 8.290 nan 0.000 0.507 138 N N -1.499 117.219 118.700 0.031 0.000 2.727 138 N HA -0.194 4.554 4.740 0.013 0.000 0.251 138 N C 1.281 177.141 175.510 0.583 0.000 1.040 138 N CA 1.603 54.883 53.050 0.382 0.000 0.712 138 N CB -1.134 37.709 38.487 0.594 0.000 0.912 138 N HN 0.586 nan 8.380 nan 0.000 0.545 139 S N -0.417 115.562 115.700 0.465 0.000 2.341 139 S HA 0.039 4.517 4.470 0.013 0.000 0.216 139 S C 1.323 176.386 174.600 0.773 0.000 1.034 139 S CA 0.665 59.238 58.200 0.622 0.000 0.964 139 S CB -0.369 63.155 63.200 0.540 0.000 0.882 139 S HN 0.479 nan 8.310 nan 0.000 0.469 140 F N 3.046 123.181 119.950 0.307 0.000 2.176 140 F HA -0.283 4.252 4.527 0.013 0.000 0.301 140 F C 2.255 178.296 175.800 0.401 0.000 1.071 140 F CA 1.034 59.153 58.000 0.199 0.000 1.289 140 F CB -0.527 38.424 39.000 -0.081 0.000 1.028 140 F HN 0.201 nan 8.300 nan 0.000 0.494 141 A N -1.011 122.125 122.820 0.528 0.000 2.131 141 A HA -0.233 4.095 4.320 0.013 0.000 0.220 141 A C 2.036 179.805 177.584 0.309 0.000 1.158 141 A CA 1.691 54.041 52.037 0.521 0.000 0.665 141 A CB -1.208 18.238 19.000 0.744 0.000 0.795 141 A HN 0.640 nan 8.150 nan 0.000 0.460 142 H N -1.760 117.448 119.070 0.230 0.000 2.457 142 H HA -0.024 4.540 4.556 0.013 0.000 0.294 142 H C 0.262 175.596 175.328 0.010 0.000 1.064 142 H CA 0.686 56.772 56.048 0.063 0.000 1.330 142 H CB -0.039 29.768 29.762 0.075 0.000 1.395 142 H HN 0.394 nan 8.280 nan 0.000 0.541 143 L N 3.911 125.167 121.223 0.055 0.000 2.433 143 L HA 0.122 4.470 4.340 0.013 0.000 0.275 143 L C -2.151 174.738 176.870 0.032 0.000 1.128 143 L CA -1.408 53.399 54.840 -0.056 0.000 0.875 143 L CB 0.664 42.529 42.059 -0.323 0.000 1.171 143 L HN -0.075 nan 8.230 nan 0.000 0.463 144 P HA 0.124 nan 4.420 nan 0.000 0.278 144 P C -0.817 176.584 177.300 0.167 0.000 1.258 144 P CA -0.444 62.766 63.100 0.184 0.000 0.811 144 P CB 0.758 32.520 31.700 0.104 0.000 1.063 145 D N 0.007 120.430 120.400 0.038 0.000 2.881 145 D HA 0.011 4.659 4.640 0.013 0.000 0.240 145 D C 0.882 177.230 176.300 0.079 0.000 1.249 145 D CA 0.076 53.990 54.000 -0.144 0.000 0.839 145 D CB -0.609 40.142 40.800 -0.081 0.000 1.042 145 D HN 0.136 nan 8.370 nan 0.000 0.475 146 S N 0.129 115.879 115.700 0.084 0.000 2.409 146 S HA -0.247 4.231 4.470 0.013 0.000 0.237 146 S C 1.774 176.420 174.600 0.077 0.000 1.060 146 S CA 0.909 59.170 58.200 0.101 0.000 1.052 146 S CB -0.069 63.169 63.200 0.063 0.000 0.871 146 S HN 0.277 nan 8.310 nan 0.000 0.465 147 K N 0.768 121.192 120.400 0.040 0.000 2.426 147 K HA 0.133 4.461 4.320 0.013 0.000 0.193 147 K C 1.657 178.278 176.600 0.035 0.000 1.028 147 K CA 0.670 56.973 56.287 0.027 0.000 1.047 147 K CB -0.112 32.392 32.500 0.007 0.000 0.821 147 K HN 0.558 nan 8.250 nan 0.000 0.513 148 G N 1.940 110.787 108.800 0.077 0.000 2.579 148 G HA2 -0.295 3.673 3.960 0.013 0.000 0.222 148 G HA3 -0.295 3.673 3.960 0.013 0.000 0.222 148 G C -0.117 174.820 174.900 0.062 0.000 1.201 148 G CA 0.404 45.558 45.100 0.090 0.000 0.710 148 G HN 0.541 nan 8.290 nan 0.000 0.516 149 D N 1.000 121.408 120.400 0.014 0.000 2.312 149 D HA 0.490 5.138 4.640 0.013 0.000 0.248 149 D C 1.008 177.262 176.300 -0.078 0.000 1.086 149 D CA -0.536 53.461 54.000 -0.005 0.000 0.948 149 D CB 0.362 41.162 40.800 0.001 0.000 1.162 149 D HN 0.322 nan 8.370 nan 0.000 0.446 150 Q N 0.463 120.212 119.800 -0.085 0.000 2.387 150 Q HA -0.044 4.304 4.340 0.013 0.000 0.211 150 Q C 1.466 177.415 176.000 -0.085 0.000 0.952 150 Q CA 0.093 55.780 55.803 -0.193 0.000 0.957 150 Q CB -0.120 28.597 28.738 -0.036 0.000 1.002 150 Q HN 0.644 nan 8.270 nan 0.000 0.502 151 S N 2.425 118.096 115.700 -0.049 0.000 2.434 151 S HA -0.313 4.165 4.470 0.013 0.000 0.240 151 S C 1.696 176.318 174.600 0.037 0.000 1.052 151 S CA 1.988 60.189 58.200 0.001 0.000 1.198 151 S CB -0.181 63.019 63.200 0.001 0.000 1.124 151 S HN 0.577 nan 8.310 nan 0.000 0.426 152 E N 0.693 120.910 120.200 0.027 0.000 2.086 152 E HA -0.289 4.069 4.350 0.013 0.000 0.200 152 E C 2.089 178.820 176.600 0.218 0.000 1.012 152 E CA 1.866 58.325 56.400 0.099 0.000 0.812 152 E CB -0.961 28.791 29.700 0.088 0.000 0.743 152 E HN 0.835 nan 8.360 nan 0.000 0.453 153 H N 0.544 119.660 119.070 0.077 0.000 2.319 153 H HA -0.087 4.477 4.556 0.013 0.000 0.297 153 H C 2.535 177.996 175.328 0.222 0.000 1.097 153 H CA 1.191 57.360 56.048 0.202 0.000 1.285 153 H CB -0.009 29.855 29.762 0.170 0.000 1.368 153 H HN 0.068 nan 8.280 nan 0.000 0.495 154 R N 0.242 120.880 120.500 0.230 0.000 2.070 154 R HA -0.139 4.209 4.340 0.013 0.000 0.233 154 R C 2.441 178.787 176.300 0.077 0.000 1.137 154 R CA 1.230 57.390 56.100 0.100 0.000 0.945 154 R CB -0.305 30.029 30.300 0.056 0.000 0.845 154 R HN 0.163 nan 8.270 nan 0.000 0.430 155 L N 0.773 122.053 121.223 0.095 0.000 1.989 155 L HA -0.159 4.189 4.340 0.013 0.000 0.211 155 L C 2.138 179.070 176.870 0.103 0.000 1.071 155 L CA 2.273 57.160 54.840 0.078 0.000 0.749 155 L CB -1.034 41.074 42.059 0.081 0.000 0.890 155 L HN 0.172 nan 8.230 nan 0.000 0.431 156 A N -0.162 122.774 122.820 0.193 0.000 1.852 156 A HA -0.240 4.088 4.320 0.013 0.000 0.217 156 A C 2.209 179.889 177.584 0.160 0.000 1.215 156 A CA 2.301 54.505 52.037 0.277 0.000 0.641 156 A CB -1.328 17.950 19.000 0.463 0.000 0.838 156 A HN 0.480 nan 8.150 nan 0.000 0.450 157 L N 0.277 121.574 121.223 0.123 0.000 2.034 157 L HA -0.280 4.068 4.340 0.013 0.000 0.217 157 L C 2.506 179.241 176.870 -0.225 0.000 1.077 157 L CA 2.714 57.423 54.840 -0.219 0.000 0.769 157 L CB -1.151 40.707 42.059 -0.335 0.000 0.890 157 L HN 0.713 nan 8.230 nan 0.000 0.435 158 K N -0.680 119.636 120.400 -0.141 0.000 2.020 158 K HA -0.231 4.097 4.320 0.013 0.000 0.212 158 K C 1.898 178.408 176.600 -0.149 0.000 1.050 158 K CA 1.929 58.118 56.287 -0.164 0.000 0.929 158 K CB -0.156 32.296 32.500 -0.080 0.000 0.714 158 K HN 0.273 nan 8.250 nan 0.000 0.443 159 N N 0.718 119.381 118.700 -0.061 0.000 2.166 159 N HA -0.140 4.608 4.740 0.013 0.000 0.186 159 N C 1.825 177.300 175.510 -0.058 0.000 1.019 159 N CA 1.317 54.352 53.050 -0.024 0.000 0.856 159 N CB -0.185 38.332 38.487 0.050 0.000 0.993 159 N HN 0.266 nan 8.380 nan 0.000 0.426 160 I N 0.843 121.346 120.570 -0.112 0.000 2.202 160 I HA -0.217 3.961 4.170 0.013 0.000 0.242 160 I C 2.146 178.141 176.117 -0.204 0.000 1.091 160 I CA 0.956 62.162 61.300 -0.157 0.000 1.368 160 I CB -0.202 37.645 38.000 -0.254 0.000 1.058 160 I HN 0.061 nan 8.210 nan 0.000 0.410 161 A N -0.067 122.519 122.820 -0.389 0.000 1.940 161 A HA -0.274 4.054 4.320 0.013 0.000 0.219 161 A C 2.438 179.829 177.584 -0.321 0.000 1.176 161 A CA 2.222 53.833 52.037 -0.711 0.000 0.631 161 A CB -0.983 17.229 19.000 -1.314 0.000 0.814 161 A HN 0.529 nan 8.150 nan 0.000 0.446 162 S N -1.250 114.336 115.700 -0.190 0.000 2.474 162 S HA -0.058 4.420 4.470 0.013 0.000 0.235 162 S C 1.678 176.299 174.600 0.035 0.000 0.997 162 S CA 1.313 59.478 58.200 -0.057 0.000 0.949 162 S CB -0.377 62.800 63.200 -0.038 0.000 0.766 162 S HN 0.383 nan 8.310 nan 0.000 0.517 163 M N 1.524 121.152 119.600 0.047 0.000 2.558 163 M HA 0.264 4.752 4.480 0.013 0.000 0.255 163 M C 0.153 176.609 176.300 0.259 0.000 1.113 163 M CA 0.265 55.666 55.300 0.167 0.000 1.097 163 M CB -0.482 32.149 32.600 0.052 0.000 1.426 163 M HN 0.115 nan 8.290 nan 0.000 0.488 164 V N 3.127 123.143 119.914 0.170 0.000 2.432 164 V HA 0.192 4.320 4.120 0.013 0.000 0.271 164 V C 0.849 177.045 176.094 0.171 0.000 1.046 164 V CA -0.876 61.544 62.300 0.200 0.000 0.945 164 V CB 0.926 32.894 31.823 0.241 0.000 0.992 164 V HN 0.349 nan 8.190 nan 0.000 0.471 165 R N 6.821 127.408 120.500 0.144 0.000 2.643 165 R HA 0.164 4.512 4.340 0.013 0.000 0.270 165 R C -2.697 173.653 176.300 0.082 0.000 1.061 165 R CA -1.299 54.851 56.100 0.084 0.000 1.107 165 R CB 0.484 30.808 30.300 0.041 0.000 0.999 165 R HN 0.356 nan 8.270 nan 0.000 0.460 166 P HA 0.051 nan 4.420 nan 0.000 0.262 166 P C 0.266 177.595 177.300 0.049 0.000 1.199 166 P CA 1.268 64.406 63.100 0.062 0.000 0.763 166 P CB 0.434 32.163 31.700 0.049 0.000 0.790 167 G N 2.146 110.972 108.800 0.043 0.000 2.194 167 G HA2 -0.155 3.812 3.960 0.013 0.000 0.236 167 G HA3 -0.155 3.812 3.960 0.013 0.000 0.236 167 G C 0.626 175.550 174.900 0.040 0.000 0.987 167 G CA -0.217 44.906 45.100 0.038 0.000 0.635 167 G HN 0.858 nan 8.290 nan 0.000 0.520 168 G N -0.781 108.046 108.800 0.044 0.000 2.653 168 G HA2 0.608 4.576 3.960 0.013 0.000 0.265 168 G HA3 0.608 4.576 3.960 0.013 0.000 0.265 168 G C -0.370 174.529 174.900 -0.002 0.000 1.237 168 G CA -0.108 45.017 45.100 0.042 0.000 0.946 168 G HN 0.624 nan 8.290 nan 0.000 0.522 169 L N -1.244 119.966 121.223 -0.022 0.000 2.286 169 L HA 0.762 5.110 4.340 0.013 0.000 0.265 169 L C -0.761 176.100 176.870 -0.015 0.000 1.012 169 L CA -1.004 53.785 54.840 -0.085 0.000 0.818 169 L CB 1.999 43.954 42.059 -0.173 0.000 1.337 169 L HN 0.428 nan 8.230 nan 0.000 0.438 170 L N 1.649 122.855 121.223 -0.029 0.000 2.491 170 L HA 0.597 4.945 4.340 0.013 0.000 0.267 170 L C -1.486 175.399 176.870 0.026 0.000 0.971 170 L CA -0.222 54.647 54.840 0.047 0.000 0.857 170 L CB 1.797 43.987 42.059 0.218 0.000 1.226 170 L HN 0.209 nan 8.230 nan 0.000 0.408 171 V N 6.879 126.816 119.914 0.039 0.000 2.275 171 V HA 0.484 4.612 4.120 0.013 0.000 0.272 171 V C -0.033 176.092 176.094 0.051 0.000 1.028 171 V CA -0.296 62.059 62.300 0.092 0.000 0.810 171 V CB 0.979 32.900 31.823 0.163 0.000 1.043 171 V HN 0.709 nan 8.190 nan 0.000 0.453 172 I N 4.362 124.959 120.570 0.045 0.000 2.569 172 I HA 0.785 4.963 4.170 0.013 0.000 0.296 172 I C -1.100 174.982 176.117 -0.058 0.000 1.028 172 I CA -0.243 61.050 61.300 -0.012 0.000 1.082 172 I CB 2.362 40.358 38.000 -0.007 0.000 1.264 172 I HN 0.731 nan 8.210 nan 0.000 0.429 173 D N 3.548 123.858 120.400 -0.149 0.000 2.592 173 D HA 0.617 5.265 4.640 0.013 0.000 0.263 173 D C -1.433 174.704 176.300 -0.271 0.000 1.132 173 D CA -0.403 53.422 54.000 -0.291 0.000 0.996 173 D CB 1.345 42.037 40.800 -0.180 0.000 1.442 173 D HN 0.678 nan 8.370 nan 0.000 0.486 174 H N -2.872 116.104 119.070 -0.157 0.000 3.085 174 H HA 0.520 5.084 4.556 0.013 0.000 0.356 174 H C -0.872 174.444 175.328 -0.021 0.000 1.178 174 H CA -1.189 54.817 56.048 -0.070 0.000 1.214 174 H CB 0.840 30.427 29.762 -0.292 0.000 1.881 174 H HN 0.491 nan 8.280 nan 0.000 0.538 175 K N 1.095 121.534 120.400 0.064 0.000 2.397 175 K HA 0.009 4.337 4.320 0.013 0.000 0.265 175 K C 0.174 176.485 176.600 -0.482 0.000 0.982 175 K CA -0.232 55.810 56.287 -0.408 0.000 0.931 175 K CB 0.341 32.419 32.500 -0.703 0.000 0.943 175 K HN 0.725 nan 8.250 nan 0.000 0.501 176 N N 3.308 121.701 118.700 -0.512 0.000 2.434 176 N HA -0.032 4.716 4.740 0.013 0.000 0.273 176 N C -0.542 174.865 175.510 -0.170 0.000 1.210 176 N CA 0.350 53.239 53.050 -0.267 0.000 0.992 176 N CB -0.129 38.081 38.487 -0.461 0.000 1.355 176 N HN 0.518 nan 8.380 nan 0.000 0.495 177 Y N 1.127 121.488 120.300 0.102 0.000 2.546 177 Y HA 0.040 4.597 4.550 0.013 0.000 0.287 177 Y C 1.453 177.387 175.900 0.057 0.000 1.158 177 Y CA 0.092 58.217 58.100 0.043 0.000 1.307 177 Y CB 0.231 38.701 38.460 0.017 0.000 1.036 177 Y HN 0.471 nan 8.280 nan 0.000 0.532 178 D N -1.262 119.283 120.400 0.242 0.000 2.097 178 D HA -0.220 4.428 4.640 0.013 0.000 0.197 178 D C 1.750 178.144 176.300 0.157 0.000 0.984 178 D CA 1.331 55.450 54.000 0.198 0.000 0.826 178 D CB -0.286 40.658 40.800 0.241 0.000 0.973 178 D HN 0.361 nan 8.370 nan 0.000 0.460 179 Y N 0.777 121.096 120.300 0.032 0.000 2.220 179 Y HA -0.048 4.510 4.550 0.013 0.000 0.291 179 Y C 1.843 177.730 175.900 -0.022 0.000 1.129 179 Y CA 1.061 59.150 58.100 -0.019 0.000 1.161 179 Y CB 0.018 38.424 38.460 -0.089 0.000 0.997 179 Y HN -0.069 nan 8.280 nan 0.000 0.522 180 I N -0.791 119.812 120.570 0.055 0.000 2.179 180 I HA -0.311 3.867 4.170 0.013 0.000 0.242 180 I C 2.023 178.109 176.117 -0.051 0.000 1.088 180 I CA 0.908 62.206 61.300 -0.002 0.000 1.357 180 I CB -0.482 37.589 38.000 0.117 0.000 1.051 180 I HN 0.224 nan 8.210 nan 0.000 0.409 181 L N 0.454 121.682 121.223 0.008 0.000 2.046 181 L HA -0.204 4.144 4.340 0.013 0.000 0.208 181 L C 2.843 179.669 176.870 -0.074 0.000 1.077 181 L CA 2.060 56.884 54.840 -0.027 0.000 0.747 181 L CB -1.000 41.061 42.059 0.004 0.000 0.896 181 L HN 0.312 nan 8.230 nan 0.000 0.432 182 S N -1.411 114.233 115.700 -0.094 0.000 2.353 182 S HA -0.209 4.269 4.470 0.013 0.000 0.222 182 S C 1.891 176.378 174.600 -0.188 0.000 1.035 182 S CA 2.024 60.151 58.200 -0.122 0.000 1.025 182 S CB -0.500 62.633 63.200 -0.112 0.000 0.902 182 S HN 0.586 nan 8.310 nan 0.000 0.440 183 T N -2.067 112.290 114.554 -0.329 0.000 3.163 183 T HA 0.434 4.792 4.350 0.013 0.000 0.252 183 T C 1.427 175.999 174.700 -0.213 0.000 1.056 183 T CA 0.912 62.820 62.100 -0.320 0.000 0.947 183 T CB -0.562 67.979 68.868 -0.545 0.000 1.016 183 T HN 1.066 nan 8.240 nan 0.000 0.554 184 G N 0.655 109.358 108.800 -0.162 0.000 2.230 184 G HA2 -0.304 3.664 3.960 0.013 0.000 0.270 184 G HA3 -0.304 3.664 3.960 0.013 0.000 0.270 184 G C 0.282 175.122 174.900 -0.100 0.000 0.987 184 G CA 0.448 45.484 45.100 -0.108 0.000 0.664 184 G HN 0.808 nan 8.290 nan 0.000 0.539 185 C N 0.107 119.326 119.300 -0.135 0.000 2.535 185 C HA 0.859 5.327 4.460 0.013 0.000 0.319 185 C C 0.819 175.775 174.990 -0.057 0.000 1.171 185 C CA -0.728 58.236 59.018 -0.090 0.000 1.394 185 C CB 1.117 28.811 27.740 -0.077 0.000 1.990 185 C HN 1.028 nan 8.230 nan 0.000 0.466 186 A N 3.724 126.540 122.820 -0.007 0.000 2.406 186 A HA 0.632 4.960 4.320 0.013 0.000 0.243 186 A C -2.346 175.288 177.584 0.084 0.000 1.082 186 A CA -0.588 51.470 52.037 0.034 0.000 0.786 186 A CB -0.231 18.745 19.000 -0.038 0.000 1.029 186 A HN 0.700 nan 8.150 nan 0.000 0.495 187 P HA 0.359 nan 4.420 nan 0.000 0.245 187 P C -2.741 174.485 177.300 -0.124 0.000 1.740 187 P CA -1.399 61.666 63.100 -0.058 0.000 1.125 187 P CB 0.125 31.621 31.700 -0.339 0.000 1.747 188 P HA 0.520 nan 4.420 nan 0.000 0.285 188 P C 0.060 177.329 177.300 -0.053 0.000 1.259 188 P CA 0.153 63.221 63.100 -0.054 0.000 0.794 188 P CB 0.811 32.496 31.700 -0.025 0.000 0.940 189 G N 1.948 110.721 108.800 -0.045 0.000 3.400 189 G HA2 0.135 4.103 3.960 0.013 0.000 0.679 189 G HA3 0.135 4.103 3.960 0.013 0.000 0.679 189 G C -0.240 174.634 174.900 -0.045 0.000 1.239 189 G CA -0.267 44.811 45.100 -0.036 0.000 1.049 189 G HN 0.730 nan 8.290 nan 0.000 0.539 190 K N 0.000 120.386 120.400 -0.024 0.000 3.338 190 K HA -0.213 4.115 4.320 0.013 0.000 0.292 190 K C 0.166 176.754 176.600 -0.019 0.000 1.268 190 K CA 0.941 57.219 56.287 -0.015 0.000 0.853 190 K CB -1.101 31.398 32.500 -0.002 0.000 1.342 190 K HN 1.234 nan 8.250 nan 0.000 0.501 191 N N 2.105 120.800 118.700 -0.008 0.000 2.399 191 N HA 0.084 4.832 4.740 0.013 0.000 0.259 191 N C 1.396 176.939 175.510 0.056 0.000 1.160 191 N CA -0.110 52.968 53.050 0.048 0.000 0.946 191 N CB 0.264 38.799 38.487 0.080 0.000 1.156 191 N HN 0.293 nan 8.380 nan 0.000 0.489 192 I N 2.728 123.309 120.570 0.018 0.000 2.151 192 I HA -0.345 3.833 4.170 0.013 0.000 0.243 192 I C 1.058 177.022 176.117 -0.256 0.000 1.080 192 I CA 1.557 62.762 61.300 -0.159 0.000 1.339 192 I CB -0.537 37.268 38.000 -0.326 0.000 1.039 192 I HN 0.523 nan 8.210 nan 0.000 0.409 193 Y N -0.663 119.492 120.300 -0.241 0.000 2.420 193 Y HA -0.006 4.552 4.550 0.013 0.000 0.292 193 Y C 0.194 175.497 175.900 -0.995 0.000 1.119 193 Y CA 0.064 57.733 58.100 -0.718 0.000 1.229 193 Y CB 0.131 37.859 38.460 -1.220 0.000 1.026 193 Y HN 0.061 nan 8.280 nan 0.000 0.554 194 Y N 0.823 121.142 120.300 0.032 0.000 2.373 194 Y HA 0.343 4.901 4.550 0.012 0.000 0.327 194 Y C -0.820 174.981 175.900 -0.165 0.000 1.036 194 Y CA -1.557 56.403 58.100 -0.234 0.000 1.265 194 Y CB 1.008 39.173 38.460 -0.492 0.000 1.108 194 Y HN -0.168 nan 8.280 nan 0.000 0.471 195 K N 0.649 121.021 120.400 -0.047 0.000 2.668 195 K HA 0.755 5.083 4.320 0.013 0.000 0.246 195 K C -1.355 175.229 176.600 -0.027 0.000 0.976 195 K CA -0.709 55.566 56.287 -0.020 0.000 0.902 195 K CB 2.060 34.553 32.500 -0.012 0.000 1.172 195 K HN 0.322 nan 8.250 nan 0.000 0.452 196 S N 1.916 117.613 115.700 -0.005 0.000 2.571 196 S HA 0.174 4.652 4.470 0.013 0.000 0.284 196 S C -0.310 174.305 174.600 0.025 0.000 1.128 196 S CA -0.702 57.507 58.200 0.014 0.000 0.970 196 S CB 1.034 64.255 63.200 0.036 0.000 1.039 196 S HN 0.785 nan 8.310 nan 0.000 0.485 197 D N 3.615 124.027 120.400 0.021 0.000 2.371 197 D HA -0.004 4.644 4.640 0.013 0.000 0.234 197 D C 1.035 177.345 176.300 0.016 0.000 1.049 197 D CA 0.639 54.648 54.000 0.016 0.000 0.907 197 D CB -0.218 40.592 40.800 0.016 0.000 0.891 197 D HN 0.505 nan 8.370 nan 0.000 0.531 198 L N -1.148 120.093 121.223 0.031 0.000 2.609 198 L HA 0.216 4.564 4.340 0.013 0.000 0.230 198 L C 0.622 177.489 176.870 -0.005 0.000 1.087 198 L CA -0.124 54.732 54.840 0.027 0.000 0.874 198 L CB -0.206 41.897 42.059 0.074 0.000 1.114 198 L HN -0.181 nan 8.230 nan 0.000 0.488 199 T N 1.160 115.734 114.554 0.034 0.000 3.416 199 T HA 0.016 4.374 4.350 0.013 0.000 0.247 199 T C 1.070 175.725 174.700 -0.075 0.000 0.973 199 T CA 0.131 62.255 62.100 0.039 0.000 1.166 199 T CB 0.115 69.071 68.868 0.147 0.000 1.040 199 T HN 0.012 nan 8.240 nan 0.000 0.746 200 K N 1.887 122.156 120.400 -0.218 0.000 2.439 200 K HA 0.078 4.406 4.320 0.013 0.000 0.197 200 K C 0.467 176.915 176.600 -0.255 0.000 1.041 200 K CA 0.382 56.471 56.287 -0.330 0.000 0.970 200 K CB 0.178 32.226 32.500 -0.754 0.000 0.773 200 K HN 0.764 nan 8.250 nan 0.000 0.479 201 D N -1.264 119.017 120.400 -0.199 0.000 2.745 201 D HA 0.288 4.936 4.640 0.013 0.000 0.221 201 D C -1.454 174.729 176.300 -0.195 0.000 1.237 201 D CA -0.519 53.379 54.000 -0.171 0.000 0.781 201 D CB 1.054 41.756 40.800 -0.165 0.000 1.575 201 D HN -0.106 nan 8.370 nan 0.000 0.482 202 I N 2.493 122.941 120.570 -0.204 0.000 2.571 202 I HA 0.305 4.483 4.170 0.013 0.000 0.286 202 I C -0.855 175.127 176.117 -0.226 0.000 1.134 202 I CA -0.720 60.396 61.300 -0.307 0.000 1.052 202 I CB 2.398 40.215 38.000 -0.306 0.000 1.237 202 I HN 0.328 nan 8.210 nan 0.000 0.435 203 T N 3.154 117.568 114.554 -0.233 0.000 2.821 203 T HA 0.326 4.684 4.350 0.013 0.000 0.307 203 T C 0.141 174.752 174.700 -0.148 0.000 1.034 203 T CA -0.520 61.489 62.100 -0.153 0.000 0.953 203 T CB 0.972 69.769 68.868 -0.118 0.000 0.968 203 T HN 0.447 nan 8.240 nan 0.000 0.462 204 T N 2.647 117.130 114.554 -0.119 0.000 2.897 204 T HA 0.449 4.807 4.350 0.013 0.000 0.294 204 T C 0.285 174.945 174.700 -0.066 0.000 1.004 204 T CA -0.462 61.583 62.100 -0.091 0.000 1.106 204 T CB 0.898 69.720 68.868 -0.078 0.000 0.949 204 T HN 0.436 nan 8.240 nan 0.000 0.520 205 S N 1.857 117.527 115.700 -0.050 0.000 2.779 205 S HA 0.471 4.949 4.470 0.013 0.000 0.293 205 S C -0.609 173.966 174.600 -0.040 0.000 1.150 205 S CA -0.679 57.496 58.200 -0.041 0.000 1.057 205 S CB 0.698 63.878 63.200 -0.033 0.000 1.021 205 S HN 0.502 nan 8.310 nan 0.000 0.485 206 V N 5.356 125.241 119.914 -0.048 0.000 2.370 206 V HA 0.512 4.639 4.120 0.013 0.000 0.283 206 V C -0.209 175.854 176.094 -0.052 0.000 1.023 206 V CA -0.725 61.538 62.300 -0.061 0.000 0.857 206 V CB 1.111 32.892 31.823 -0.070 0.000 0.985 206 V HN 0.743 nan 8.190 nan 0.000 0.443 207 L N 5.651 126.845 121.223 -0.049 0.000 2.295 207 L HA 0.726 5.074 4.340 0.013 0.000 0.281 207 L C 0.272 177.127 176.870 -0.025 0.000 1.018 207 L CA 0.148 54.971 54.840 -0.029 0.000 0.841 207 L CB 1.557 43.613 42.059 -0.006 0.000 1.218 207 L HN 0.780 nan 8.230 nan 0.000 0.424 208 T N 2.826 117.360 114.554 -0.033 0.000 2.829 208 T HA 0.573 4.931 4.350 0.013 0.000 0.282 208 T C -0.616 174.066 174.700 -0.031 0.000 0.990 208 T CA -0.542 61.539 62.100 -0.030 0.000 1.028 208 T CB 1.600 70.444 68.868 -0.039 0.000 0.951 208 T HN 0.567 nan 8.240 nan 0.000 0.460 209 V N 4.719 124.613 119.914 -0.034 0.000 2.448 209 V HA 0.485 4.613 4.120 0.013 0.000 0.295 209 V C 0.256 176.326 176.094 -0.040 0.000 1.025 209 V CA -0.534 61.728 62.300 -0.063 0.000 0.859 209 V CB 0.340 32.078 31.823 -0.142 0.000 0.988 209 V HN 1.214 nan 8.190 nan 0.000 0.431 210 N N 5.428 124.107 118.700 -0.035 0.000 2.714 210 N HA -0.242 4.506 4.740 0.013 0.000 0.252 210 N C 0.543 176.046 175.510 -0.011 0.000 1.014 210 N CA 0.925 53.962 53.050 -0.022 0.000 0.735 210 N CB -1.266 37.209 38.487 -0.021 0.000 0.924 210 N HN 1.005 nan 8.380 nan 0.000 0.540 211 N N -1.107 117.585 118.700 -0.013 0.000 2.714 211 N HA -0.254 4.494 4.740 0.013 0.000 0.250 211 N C -0.979 174.529 175.510 -0.003 0.000 1.117 211 N CA 1.565 54.610 53.050 -0.009 0.000 0.719 211 N CB -0.421 38.063 38.487 -0.004 0.000 1.081 211 N HN 0.640 nan 8.380 nan 0.000 0.557 212 K N -0.791 119.608 120.400 -0.001 0.000 2.545 212 K HA 0.684 5.012 4.320 0.013 0.000 0.252 212 K C -0.374 176.217 176.600 -0.015 0.000 0.948 212 K CA -0.544 55.749 56.287 0.009 0.000 0.827 212 K CB 1.834 34.361 32.500 0.045 0.000 1.128 212 K HN 0.105 nan 8.250 nan 0.000 0.429 213 A N 2.875 125.654 122.820 -0.067 0.000 2.561 213 A HA -0.015 4.313 4.320 0.013 0.000 0.251 213 A C 0.167 177.604 177.584 -0.244 0.000 1.062 213 A CA 0.291 52.236 52.037 -0.153 0.000 0.761 213 A CB -0.314 18.563 19.000 -0.206 0.000 0.986 213 A HN 1.002 nan 8.150 nan 0.000 0.510 214 H N 1.861 120.751 119.070 -0.300 0.000 2.594 214 H HA 0.512 5.076 4.556 0.013 0.000 0.274 214 H C 0.213 175.320 175.328 -0.370 0.000 0.982 214 H CA 1.010 56.864 56.048 -0.324 0.000 1.228 214 H CB 0.308 29.998 29.762 -0.121 0.000 1.447 214 H HN 0.664 nan 8.280 nan 0.000 0.485 215 M N 0.784 120.258 119.600 -0.210 0.000 2.413 215 M HA 0.414 4.902 4.480 0.013 0.000 0.287 215 M C -2.040 174.176 176.300 -0.140 0.000 1.186 215 M CA -0.831 54.362 55.300 -0.177 0.000 0.927 215 M CB 2.231 34.824 32.600 -0.010 0.000 1.715 215 M HN -0.135 nan 8.290 nan 0.000 0.478 216 V N 3.183 123.025 119.914 -0.119 0.000 2.325 216 V HA 0.406 4.534 4.120 0.013 0.000 0.280 216 V C -0.402 175.737 176.094 0.075 0.000 1.016 216 V CA -0.411 61.853 62.300 -0.060 0.000 0.818 216 V CB 1.536 33.279 31.823 -0.132 0.000 1.019 216 V HN 0.898 nan 8.190 nan 0.000 0.434 217 T N 6.859 121.441 114.554 0.046 0.000 2.767 217 T HA 0.570 4.928 4.350 0.013 0.000 0.288 217 T C -0.296 174.438 174.700 0.056 0.000 0.963 217 T CA -0.181 61.965 62.100 0.077 0.000 1.019 217 T CB 0.510 69.397 68.868 0.032 0.000 0.923 217 T HN 0.297 nan 8.240 nan 0.000 0.468 218 L N 4.050 125.345 121.223 0.119 0.000 2.305 218 L HA 0.453 4.801 4.340 0.013 0.000 0.284 218 L C -0.606 176.181 176.870 -0.140 0.000 1.013 218 L CA -0.863 53.941 54.840 -0.059 0.000 0.819 218 L CB 1.557 43.589 42.059 -0.045 0.000 1.227 218 L HN 0.661 nan 8.230 nan 0.000 0.417 219 D N 3.040 123.288 120.400 -0.253 0.000 2.359 219 D HA 0.387 5.035 4.640 0.013 0.000 0.230 219 D C -0.758 175.292 176.300 -0.415 0.000 1.118 219 D CA -0.117 53.757 54.000 -0.210 0.000 0.844 219 D CB 0.689 41.409 40.800 -0.133 0.000 1.059 219 D HN 0.162 nan 8.370 nan 0.000 0.493 220 Y N 0.919 120.963 120.300 -0.427 0.000 2.335 220 Y HA 0.484 5.041 4.550 0.013 0.000 0.323 220 Y C 0.873 176.429 175.900 -0.573 0.000 1.224 220 Y CA -0.491 57.221 58.100 -0.646 0.000 1.241 220 Y CB 1.592 39.229 38.460 -1.371 0.000 1.235 220 Y HN 0.150 nan 8.280 nan 0.000 0.492 221 T N 2.341 116.753 114.554 -0.236 0.000 3.008 221 T HA 0.381 4.739 4.350 0.013 0.000 0.328 221 T C -1.221 173.423 174.700 -0.092 0.000 1.020 221 T CA -0.555 61.460 62.100 -0.140 0.000 1.043 221 T CB 0.356 69.134 68.868 -0.150 0.000 1.010 221 T HN 0.285 nan 8.240 nan 0.000 0.466 222 V N 4.275 124.208 119.914 0.031 0.000 2.370 222 V HA 0.374 4.502 4.120 0.013 0.000 0.279 222 V C 0.473 176.684 176.094 0.195 0.000 1.029 222 V CA -0.791 61.586 62.300 0.127 0.000 0.870 222 V CB 1.574 33.553 31.823 0.261 0.000 0.984 222 V HN 0.790 nan 8.190 nan 0.000 0.451 223 Q N 4.555 124.429 119.800 0.123 0.000 2.324 223 Q HA 0.264 4.612 4.340 0.013 0.000 0.257 223 Q C -0.560 175.572 176.000 0.219 0.000 1.080 223 Q CA -0.455 55.498 55.803 0.249 0.000 0.907 223 Q CB 1.063 29.872 28.738 0.118 0.000 1.274 223 Q HN 0.742 nan 8.270 nan 0.000 0.434 224 V N 3.677 123.733 119.914 0.235 0.000 2.385 224 V HA 0.394 4.522 4.120 0.013 0.000 0.269 224 V C -2.153 174.021 176.094 0.133 0.000 1.043 224 V CA -2.161 60.236 62.300 0.162 0.000 0.906 224 V CB 0.209 32.118 31.823 0.143 0.000 0.995 224 V HN 0.732 nan 8.190 nan 0.000 0.467 225 P HA 0.233 nan 4.420 nan 0.000 0.263 225 P C 1.082 178.426 177.300 0.074 0.000 1.168 225 P CA 1.984 65.136 63.100 0.088 0.000 0.759 225 P CB 0.401 32.146 31.700 0.075 0.000 0.782 226 G N 2.642 111.480 108.800 0.064 0.000 4.013 226 G HA2 -0.074 3.893 3.960 0.013 0.000 0.255 226 G HA3 -0.074 3.893 3.960 0.013 0.000 0.255 226 G C 0.618 175.540 174.900 0.036 0.000 1.765 226 G CA 0.415 45.542 45.100 0.046 0.000 1.396 226 G HN 1.111 nan 8.290 nan 0.000 0.605 227 A N 0.323 123.159 122.820 0.027 0.000 2.771 227 A HA 0.385 4.713 4.320 0.013 0.000 0.294 227 A C 1.909 179.481 177.584 -0.019 0.000 1.500 227 A CA 2.051 54.083 52.037 -0.009 0.000 0.829 227 A CB -1.583 17.402 19.000 -0.025 0.000 0.998 227 A HN 3.141 nan 8.150 nan 0.000 0.526 228 G N -1.094 107.705 108.800 -0.002 0.000 2.715 228 G HA2 0.031 3.999 3.960 0.013 0.000 0.221 228 G HA3 0.031 3.999 3.960 0.013 0.000 0.221 228 G C 0.109 175.012 174.900 0.006 0.000 1.204 228 G CA 0.612 45.709 45.100 -0.004 0.000 1.063 228 G HN 1.994 nan 8.290 nan 0.000 0.586 229 R N 1.508 122.010 120.500 0.004 0.000 2.652 229 R HA 0.479 4.826 4.340 0.013 0.000 0.272 229 R C 0.140 176.450 176.300 0.016 0.000 1.162 229 R CA 0.480 56.586 56.100 0.009 0.000 1.199 229 R CB -0.321 29.983 30.300 0.007 0.000 1.166 229 R HN 0.778 nan 8.270 nan 0.000 0.597 230 D N -0.604 119.807 120.400 0.018 0.000 2.520 230 D HA 0.175 4.823 4.640 0.013 0.000 0.243 230 D C 0.384 176.701 176.300 0.028 0.000 1.160 230 D CA 0.480 54.494 54.000 0.023 0.000 0.877 230 D CB 0.165 40.977 40.800 0.021 0.000 1.150 230 D HN 0.852 nan 8.370 nan 0.000 0.494 231 G N 2.132 110.955 108.800 0.038 0.000 2.290 231 G HA2 0.144 4.112 3.960 0.013 0.000 0.270 231 G HA3 0.144 4.112 3.960 0.013 0.000 0.270 231 G C -0.004 174.925 174.900 0.048 0.000 0.891 231 G CA 0.015 45.144 45.100 0.049 0.000 1.321 231 G HN 1.102 nan 8.290 nan 0.000 0.425 232 A N 2.993 125.841 122.820 0.047 0.000 2.374 232 A HA 0.918 5.246 4.320 0.013 0.000 0.305 232 A C -1.792 175.799 177.584 0.011 0.000 1.053 232 A CA -1.515 50.536 52.037 0.025 0.000 0.726 232 A CB 1.774 20.773 19.000 -0.002 0.000 1.229 232 A HN 0.320 nan 8.150 nan 0.000 0.431 233 P HA 0.419 nan 4.420 nan 0.000 0.269 233 P C 0.339 177.325 177.300 -0.523 0.000 1.217 233 P CA 0.936 63.936 63.100 -0.168 0.000 0.783 233 P CB 0.588 32.252 31.700 -0.060 0.000 0.898 234 G N 0.608 108.593 108.800 -1.358 0.000 2.648 234 G HA2 0.276 4.244 3.960 0.013 0.000 0.317 234 G HA3 0.276 4.244 3.960 0.013 0.000 0.317 234 G C -1.036 173.397 174.900 -0.778 0.000 1.216 234 G CA -0.902 43.660 45.100 -0.897 0.000 1.210 234 G HN 0.264 nan 8.290 nan 0.000 0.583 235 F N 0.606 120.575 119.950 0.030 0.000 2.679 235 F HA 0.886 5.423 4.527 0.017 0.000 0.341 235 F C 0.642 176.472 175.800 0.051 0.000 1.095 235 F CA -1.246 56.780 58.000 0.042 0.000 1.004 235 F CB 1.614 40.635 39.000 0.035 0.000 1.388 235 F HN 0.425 nan 8.300 nan 0.000 0.505 236 S N 0.712 116.583 115.700 0.286 0.000 2.480 236 S HA 0.540 5.018 4.470 0.013 0.000 0.286 236 S C -1.020 173.701 174.600 0.202 0.000 1.180 236 S CA -0.771 57.562 58.200 0.222 0.000 1.075 236 S CB 0.211 63.556 63.200 0.241 0.000 0.996 236 S HN 0.595 nan 8.310 nan 0.000 0.487 237 K N 3.669 124.166 120.400 0.162 0.000 2.316 237 K HA 0.694 5.022 4.320 0.013 0.000 0.251 237 K C -0.960 175.723 176.600 0.139 0.000 0.934 237 K CA -0.703 55.611 56.287 0.045 0.000 0.802 237 K CB 1.468 33.988 32.500 0.034 0.000 1.171 237 K HN 0.664 nan 8.250 nan 0.000 0.426 238 F N -1.316 118.675 119.950 0.068 0.000 2.831 238 F HA 0.608 5.142 4.527 0.011 0.000 0.318 238 F C -1.454 174.404 175.800 0.097 0.000 1.174 238 F CA -1.391 56.627 58.000 0.030 0.000 0.918 238 F CB 1.511 40.484 39.000 -0.045 0.000 1.364 238 F HN 0.515 nan 8.300 nan 0.000 0.475 239 R N 1.758 122.459 120.500 0.335 0.000 2.548 239 R HA 0.703 5.051 4.340 0.013 0.000 0.280 239 R C -2.673 173.776 176.300 0.250 0.000 1.061 239 R CA -0.675 55.589 56.100 0.272 0.000 0.915 239 R CB 2.071 32.434 30.300 0.106 0.000 1.210 239 R HN 0.722 nan 8.270 nan 0.000 0.442 240 L N 1.997 123.424 121.223 0.341 0.000 2.362 240 L HA 0.549 4.896 4.340 0.013 0.000 0.271 240 L C -0.540 176.364 176.870 0.056 0.000 1.002 240 L CA -0.568 54.340 54.840 0.113 0.000 0.818 240 L CB 2.234 44.378 42.059 0.142 0.000 1.298 240 L HN 0.765 nan 8.230 nan 0.000 0.420 241 S N 2.514 118.100 115.700 -0.190 0.000 2.502 241 S HA 0.778 5.256 4.470 0.013 0.000 0.304 241 S C -0.994 173.423 174.600 -0.304 0.000 1.097 241 S CA -0.524 57.630 58.200 -0.077 0.000 1.045 241 S CB 1.214 64.401 63.200 -0.022 0.000 1.019 241 S HN 0.350 nan 8.310 nan 0.000 0.481 242 Y N 0.233 120.494 120.300 -0.066 0.000 2.659 242 Y HA 0.559 5.116 4.550 0.013 0.000 0.333 242 Y C -0.621 175.188 175.900 -0.153 0.000 1.064 242 Y CA -1.338 56.713 58.100 -0.081 0.000 1.141 242 Y CB 0.941 39.408 38.460 0.011 0.000 1.316 242 Y HN 0.671 nan 8.280 nan 0.000 0.509 243 Y N 3.337 123.567 120.300 -0.116 0.000 2.360 243 Y HA 0.432 4.990 4.550 0.013 0.000 0.337 243 Y C -2.509 173.012 175.900 -0.631 0.000 1.039 243 Y CA -2.953 54.945 58.100 -0.336 0.000 1.109 243 Y CB 1.744 39.995 38.460 -0.347 0.000 1.201 243 Y HN 0.202 nan 8.280 nan 0.000 0.458 244 P HA 0.150 nan 4.420 nan 0.000 0.241 244 P C -1.418 175.743 177.300 -0.231 0.000 1.780 244 P CA 0.045 62.536 63.100 -1.015 0.000 1.111 244 P CB -0.500 30.766 31.700 -0.724 0.000 1.852 245 H N 1.103 120.314 119.070 0.235 0.000 2.899 245 H HA 0.153 4.717 4.556 0.013 0.000 0.303 245 H C 0.388 175.744 175.328 0.047 0.000 1.042 245 H CA 0.043 56.221 56.048 0.216 0.000 1.479 245 H CB 0.231 30.022 29.762 0.049 0.000 1.493 245 H HN 0.371 nan 8.280 nan 0.000 0.534 246 C N 4.714 124.147 119.300 0.223 0.000 2.405 246 C HA 0.001 4.469 4.460 0.013 0.000 0.365 246 C C 1.910 176.985 174.990 0.143 0.000 1.233 246 C CA -0.744 58.376 59.018 0.170 0.000 2.230 246 C CB 0.655 28.495 27.740 0.168 0.000 2.443 246 C HN 0.828 nan 8.230 nan 0.000 0.556 247 L N 3.821 125.126 121.223 0.136 0.000 1.976 247 L HA -0.228 4.120 4.340 0.013 0.000 0.223 247 L C 2.526 179.492 176.870 0.161 0.000 1.081 247 L CA 2.835 57.734 54.840 0.098 0.000 0.784 247 L CB -1.596 40.338 42.059 -0.208 0.000 0.896 247 L HN 0.867 nan 8.230 nan 0.000 0.438 248 A N -1.460 121.424 122.820 0.107 0.000 1.870 248 A HA -0.361 3.967 4.320 0.013 0.000 0.219 248 A C 2.550 180.209 177.584 0.125 0.000 1.224 248 A CA 3.196 55.287 52.037 0.091 0.000 0.650 248 A CB -1.527 17.521 19.000 0.082 0.000 0.836 248 A HN 0.617 nan 8.150 nan 0.000 0.454 249 S N -1.943 113.860 115.700 0.170 0.000 2.359 249 S HA -0.189 4.289 4.470 0.013 0.000 0.224 249 S C 1.791 176.528 174.600 0.227 0.000 1.035 249 S CA 1.862 60.181 58.200 0.199 0.000 1.018 249 S CB -0.523 62.835 63.200 0.263 0.000 0.876 249 S HN 0.510 nan 8.310 nan 0.000 0.448 250 F N 1.900 121.930 119.950 0.132 0.000 2.113 250 F HA -0.030 4.505 4.527 0.014 0.000 0.297 250 F C 2.567 178.497 175.800 0.217 0.000 1.103 250 F CA 1.918 59.984 58.000 0.110 0.000 1.248 250 F CB -1.116 37.920 39.000 0.060 0.000 0.999 250 F HN 0.178 nan 8.300 nan 0.000 0.475 251 T N 0.228 115.036 114.554 0.422 0.000 2.565 251 T HA -0.355 4.003 4.350 0.013 0.000 0.265 251 T C 1.916 176.580 174.700 -0.061 0.000 1.082 251 T CA 2.109 64.275 62.100 0.108 0.000 1.173 251 T CB -0.606 68.180 68.868 -0.137 0.000 0.864 251 T HN 0.564 nan 8.240 nan 0.000 0.425 252 E N 0.579 120.755 120.200 -0.040 0.000 2.023 252 E HA -0.180 4.178 4.350 0.013 0.000 0.196 252 E C 2.358 178.937 176.600 -0.035 0.000 1.003 252 E CA 1.252 57.630 56.400 -0.037 0.000 0.809 252 E CB -0.455 29.242 29.700 -0.005 0.000 0.755 252 E HN 0.264 nan 8.360 nan 0.000 0.449 253 L N 1.344 122.534 121.223 -0.056 0.000 1.997 253 L HA -0.193 4.155 4.340 0.013 0.000 0.216 253 L C 2.657 179.397 176.870 -0.218 0.000 1.074 253 L CA 1.816 56.579 54.840 -0.129 0.000 0.763 253 L CB -1.206 40.749 42.059 -0.173 0.000 0.890 253 L HN 0.258 nan 8.230 nan 0.000 0.434 254 V N -1.024 118.684 119.914 -0.345 0.000 2.295 254 V HA -0.372 3.756 4.120 0.013 0.000 0.246 254 V C 2.620 178.760 176.094 0.077 0.000 1.049 254 V CA 2.184 64.320 62.300 -0.274 0.000 1.024 254 V CB -0.119 31.559 31.823 -0.242 0.000 0.648 254 V HN 0.665 nan 8.190 nan 0.000 0.447 255 Q N -0.298 119.593 119.800 0.152 0.000 2.030 255 Q HA -0.305 4.043 4.340 0.013 0.000 0.204 255 Q C 2.256 178.357 176.000 0.168 0.000 0.986 255 Q CA 2.535 58.467 55.803 0.215 0.000 0.843 255 Q CB -0.347 28.455 28.738 0.106 0.000 0.904 255 Q HN 0.824 nan 8.270 nan 0.000 0.420 256 E N -0.386 119.850 120.200 0.059 0.000 2.219 256 E HA -0.260 4.098 4.350 0.013 0.000 0.198 256 E C 1.591 178.193 176.600 0.002 0.000 0.998 256 E CA 0.974 57.391 56.400 0.028 0.000 0.818 256 E CB -0.117 29.582 29.700 -0.002 0.000 0.741 256 E HN 0.417 nan 8.360 nan 0.000 0.477 257 A N 0.111 122.905 122.820 -0.043 0.000 1.969 257 A HA -0.091 4.237 4.320 0.013 0.000 0.218 257 A C 1.539 178.960 177.584 -0.271 0.000 1.169 257 A CA 0.852 52.773 52.037 -0.193 0.000 0.635 257 A CB -0.542 18.257 19.000 -0.336 0.000 0.810 257 A HN 0.374 nan 8.150 nan 0.000 0.445 258 F N -0.525 119.401 119.950 -0.039 0.000 2.773 258 F HA 0.329 4.864 4.527 0.013 0.000 0.304 258 F C 1.803 177.597 175.800 -0.010 0.000 1.129 258 F CA 0.624 58.612 58.000 -0.021 0.000 1.378 258 F CB 0.042 39.032 39.000 -0.015 0.000 1.095 258 F HN 0.349 nan 8.300 nan 0.000 0.565 259 G N 0.141 109.002 108.800 0.102 0.000 2.153 259 G HA2 -0.126 3.842 3.960 0.013 0.000 0.252 259 G HA3 -0.126 3.842 3.960 0.013 0.000 0.252 259 G C 1.331 176.280 174.900 0.082 0.000 0.994 259 G CA 0.170 45.311 45.100 0.069 0.000 0.698 259 G HN 1.092 nan 8.290 nan 0.000 0.521 260 G N -0.599 108.268 108.800 0.111 0.000 2.284 260 G HA2 -0.285 3.683 3.960 0.013 0.000 0.247 260 G HA3 -0.285 3.683 3.960 0.013 0.000 0.247 260 G C 0.657 175.603 174.900 0.077 0.000 1.012 260 G CA 0.886 46.035 45.100 0.082 0.000 0.618 260 G HN 1.630 nan 8.290 nan 0.000 0.521 261 R N 0.705 121.263 120.500 0.096 0.000 2.893 261 R HA 0.516 4.864 4.340 0.013 0.000 0.243 261 R C 0.318 176.650 176.300 0.053 0.000 1.481 261 R CA 0.437 56.579 56.100 0.070 0.000 1.250 261 R CB -0.751 29.593 30.300 0.075 0.000 1.213 261 R HN 1.063 nan 8.270 nan 0.000 0.609 262 C N -1.369 117.921 119.300 -0.017 0.000 3.253 262 C HA 0.315 4.783 4.460 0.013 0.000 0.342 262 C C -1.188 173.729 174.990 -0.123 0.000 1.306 262 C CA -1.251 57.671 59.018 -0.159 0.000 1.207 262 C CB 1.946 29.430 27.740 -0.427 0.000 1.479 262 C HN 0.696 nan 8.230 nan 0.000 0.469 263 Q N 1.122 120.820 119.800 -0.170 0.000 2.325 263 Q HA 0.411 4.759 4.340 0.013 0.000 0.262 263 Q C -0.933 175.005 176.000 -0.104 0.000 0.968 263 Q CA -0.136 55.614 55.803 -0.088 0.000 0.877 263 Q CB 1.135 29.834 28.738 -0.065 0.000 1.253 263 Q HN 0.794 nan 8.270 nan 0.000 0.448 264 H N 1.161 120.169 119.070 -0.104 0.000 2.463 264 H HA 0.480 5.044 4.556 0.013 0.000 0.332 264 H C -1.299 173.988 175.328 -0.069 0.000 1.127 264 H CA -0.046 55.943 56.048 -0.098 0.000 1.238 264 H CB 1.847 31.559 29.762 -0.084 0.000 1.478 264 H HN 0.543 nan 8.280 nan 0.000 0.499 265 S N 3.922 119.510 115.700 -0.187 0.000 2.626 265 S HA 0.290 4.768 4.470 0.013 0.000 0.275 265 S C -1.623 172.928 174.600 -0.083 0.000 1.175 265 S CA -0.598 57.604 58.200 0.004 0.000 0.982 265 S CB 0.922 64.131 63.200 0.015 0.000 1.093 265 S HN 0.453 nan 8.310 nan 0.000 0.472 266 V N 6.676 126.607 119.914 0.028 0.000 2.513 266 V HA 0.750 4.878 4.120 0.013 0.000 0.299 266 V C -0.997 175.180 176.094 0.138 0.000 1.035 266 V CA -0.489 61.800 62.300 -0.019 0.000 0.889 266 V CB 1.458 33.182 31.823 -0.166 0.000 0.988 266 V HN 0.876 nan 8.190 nan 0.000 0.440 267 L N 4.906 126.211 121.223 0.137 0.000 2.286 267 L HA 0.754 5.102 4.340 0.013 0.000 0.265 267 L C 1.264 178.246 176.870 0.186 0.000 1.012 267 L CA 0.143 55.068 54.840 0.142 0.000 0.818 267 L CB 1.778 43.818 42.059 -0.032 0.000 1.337 267 L HN 0.714 nan 8.230 nan 0.000 0.438 268 G N -1.025 107.875 108.800 0.166 0.000 2.535 268 G HA2 -0.040 3.928 3.960 0.013 0.000 0.210 268 G HA3 -0.040 3.928 3.960 0.013 0.000 0.210 268 G C -0.162 174.621 174.900 -0.196 0.000 1.593 268 G CA 0.209 45.337 45.100 0.047 0.000 0.948 268 G HN 0.584 nan 8.290 nan 0.000 0.476 269 D N 0.025 120.370 120.400 -0.092 0.000 3.123 269 D HA 0.398 5.046 4.640 0.013 0.000 0.305 269 D C -0.502 175.704 176.300 -0.157 0.000 1.373 269 D CA -0.689 53.186 54.000 -0.208 0.000 0.889 269 D CB -0.634 40.177 40.800 0.019 0.000 1.070 269 D HN 0.265 nan 8.370 nan 0.000 0.494 270 F N -0.363 119.416 119.950 -0.285 0.000 2.986 270 F HA -0.297 4.238 4.527 0.013 0.000 0.309 270 F C 0.468 176.081 175.800 -0.311 0.000 0.884 270 F CA 0.437 58.132 58.000 -0.509 0.000 1.263 270 F CB -1.130 37.539 39.000 -0.551 0.000 1.315 270 F HN -0.016 nan 8.300 nan 0.000 0.595 271 K N -0.743 119.631 120.400 -0.043 0.000 2.551 271 K HA 0.443 4.771 4.320 0.013 0.000 0.269 271 K C -2.840 173.802 176.600 0.069 0.000 0.949 271 K CA -2.025 54.264 56.287 0.002 0.000 0.849 271 K CB 2.538 34.998 32.500 -0.066 0.000 1.411 271 K HN -0.385 nan 8.250 nan 0.000 0.432 272 P HA -0.077 nan 4.420 nan 0.000 0.264 272 P C -1.394 176.015 177.300 0.180 0.000 1.183 272 P CA 0.260 63.433 63.100 0.122 0.000 0.763 272 P CB 0.122 31.870 31.700 0.080 0.000 0.807 273 Y N 4.170 124.528 120.300 0.096 0.000 2.328 273 Y HA 0.382 4.941 4.550 0.014 0.000 0.333 273 Y C -0.056 175.906 175.900 0.102 0.000 0.958 273 Y CA -1.042 57.142 58.100 0.140 0.000 1.167 273 Y CB 1.220 39.826 38.460 0.244 0.000 1.151 273 Y HN 0.286 nan 8.280 nan 0.000 0.470 274 R N 6.176 126.320 120.500 -0.593 0.000 2.387 274 R HA 0.555 4.903 4.340 0.013 0.000 0.314 274 R C -3.112 172.739 176.300 -0.747 0.000 0.958 274 R CA -2.052 53.750 56.100 -0.497 0.000 0.846 274 R CB 1.144 31.314 30.300 -0.217 0.000 1.147 274 R HN 0.417 nan 8.270 nan 0.000 0.447 275 P HA -0.063 nan 4.420 nan 0.000 0.264 275 P C 0.708 177.918 177.300 -0.150 0.000 1.179 275 P CA 1.355 64.287 63.100 -0.280 0.000 0.763 275 P CB 0.425 32.077 31.700 -0.081 0.000 0.806 276 G N 0.745 109.531 108.800 -0.023 0.000 2.153 276 G HA2 -0.284 3.684 3.960 0.013 0.000 0.252 276 G HA3 -0.284 3.684 3.960 0.013 0.000 0.252 276 G C 0.179 175.081 174.900 0.004 0.000 0.994 276 G CA 0.119 45.229 45.100 0.016 0.000 0.698 276 G HN 0.766 nan 8.290 nan 0.000 0.521 277 Q N -0.212 119.575 119.800 -0.021 0.000 2.354 277 Q HA 0.668 5.016 4.340 0.013 0.000 0.244 277 Q C 1.721 177.771 176.000 0.084 0.000 0.969 277 Q CA 0.378 56.188 55.803 0.012 0.000 0.885 277 Q CB 1.025 29.752 28.738 -0.018 0.000 1.241 277 Q HN 0.666 nan 8.270 nan 0.000 0.461 278 A N 4.190 127.059 122.820 0.080 0.000 1.841 278 A HA -0.209 4.119 4.320 0.013 0.000 0.216 278 A C 0.639 178.282 177.584 0.098 0.000 1.199 278 A CA 1.112 53.197 52.037 0.081 0.000 0.621 278 A CB -1.003 18.040 19.000 0.072 0.000 0.835 278 A HN 0.847 nan 8.150 nan 0.000 0.445 279 Y N 0.629 120.934 120.300 0.008 0.000 2.721 279 Y HA 0.281 4.838 4.550 0.013 0.000 0.329 279 Y C -0.360 175.527 175.900 -0.021 0.000 1.211 279 Y CA 0.039 58.128 58.100 -0.018 0.000 1.512 279 Y CB 0.414 38.868 38.460 -0.009 0.000 1.249 279 Y HN 0.051 nan 8.280 nan 0.000 0.549 280 V N 9.878 129.342 119.914 -0.749 0.000 2.333 280 V HA 0.288 4.416 4.120 0.013 0.000 0.274 280 V C -1.941 173.463 176.094 -1.150 0.000 1.028 280 V CA -1.764 60.092 62.300 -0.741 0.000 0.851 280 V CB 0.868 32.246 31.823 -0.741 0.000 1.000 280 V HN 0.715 nan 8.190 nan 0.000 0.456 281 P HA 0.196 nan 4.420 nan 0.000 0.277 281 P C 0.582 177.409 177.300 -0.789 0.000 1.240 281 P CA -0.275 62.343 63.100 -0.804 0.000 0.798 281 P CB 1.671 32.959 31.700 -0.687 0.000 0.979 282 C N 1.875 120.782 119.300 -0.654 0.000 2.522 282 C HA 0.119 4.587 4.460 0.013 0.000 0.280 282 C C 0.689 175.091 174.990 -0.980 0.000 1.303 282 C CA 0.563 59.128 59.018 -0.754 0.000 1.709 282 C CB -1.087 26.250 27.740 -0.672 0.000 2.071 282 C HN 0.491 nan 8.230 nan 0.000 0.492 283 Y N -1.681 118.315 120.300 -0.507 0.000 2.549 283 Y HA 0.520 5.077 4.550 0.013 0.000 0.339 283 Y C -0.365 175.140 175.900 -0.658 0.000 1.053 283 Y CA -0.836 56.977 58.100 -0.478 0.000 1.105 283 Y CB 0.882 39.141 38.460 -0.335 0.000 1.258 283 Y HN 0.020 nan 8.280 nan 0.000 0.478 284 F N 3.050 122.821 119.950 -0.299 0.000 2.430 284 F HA 0.372 4.907 4.527 0.014 0.000 0.362 284 F C -0.709 174.885 175.800 -0.344 0.000 1.103 284 F CA -0.901 56.880 58.000 -0.366 0.000 1.045 284 F CB 0.768 39.535 39.000 -0.388 0.000 1.276 284 F HN 0.178 nan 8.300 nan 0.000 0.444 285 I N 3.959 124.445 120.570 -0.140 0.000 2.347 285 I HA 0.062 4.240 4.170 0.013 0.000 0.294 285 I C 0.328 176.508 176.117 0.104 0.000 1.090 285 I CA 0.063 61.258 61.300 -0.174 0.000 1.314 285 I CB -0.387 37.283 38.000 -0.551 0.000 1.423 285 I HN 0.532 nan 8.210 nan 0.000 0.503 286 H N 5.203 124.230 119.070 -0.072 0.000 2.705 286 H HA 0.386 4.950 4.556 0.013 0.000 0.291 286 H C -0.481 174.804 175.328 -0.072 0.000 1.085 286 H CA -0.634 55.381 56.048 -0.056 0.000 1.357 286 H CB 1.817 31.608 29.762 0.048 0.000 1.419 286 H HN 0.294 nan 8.280 nan 0.000 0.462 287 V N 6.143 126.039 119.914 -0.031 0.000 2.427 287 V HA 0.207 4.335 4.120 0.013 0.000 0.286 287 V C -0.101 175.868 176.094 -0.208 0.000 1.034 287 V CA -0.604 61.682 62.300 -0.023 0.000 0.893 287 V CB 1.762 33.644 31.823 0.098 0.000 0.982 287 V HN 0.572 nan 8.190 nan 0.000 0.452 288 L N 4.223 125.317 121.223 -0.214 0.000 2.381 288 L HA 0.645 4.993 4.340 0.013 0.000 0.268 288 L C -0.476 176.182 176.870 -0.352 0.000 0.997 288 L CA -0.872 53.746 54.840 -0.370 0.000 0.818 288 L CB 2.153 43.895 42.059 -0.528 0.000 1.310 288 L HN 0.667 nan 8.230 nan 0.000 0.416 289 K N 3.091 123.273 120.400 -0.365 0.000 2.521 289 K HA 0.252 4.580 4.320 0.013 0.000 0.248 289 K C -0.485 175.942 176.600 -0.288 0.000 0.978 289 K CA -0.470 55.669 56.287 -0.247 0.000 0.947 289 K CB 0.978 33.407 32.500 -0.118 0.000 1.165 289 K HN 0.429 nan 8.250 nan 0.000 0.445 290 K N 2.799 123.037 120.400 -0.271 0.000 2.416 290 K HA 0.010 4.338 4.320 0.013 0.000 0.283 290 K C 0.194 176.779 176.600 -0.024 0.000 1.037 290 K CA 0.597 56.804 56.287 -0.133 0.000 0.995 290 K CB 0.762 33.349 32.500 0.145 0.000 0.938 290 K HN 0.797 nan 8.250 nan 0.000 0.475 291 T N 0.563 115.114 114.554 -0.005 0.000 2.985 291 T HA 0.311 4.669 4.350 0.013 0.000 0.254 291 T C 0.406 175.128 174.700 0.038 0.000 1.021 291 T CA 0.385 62.493 62.100 0.013 0.000 0.957 291 T CB 0.410 69.279 68.868 0.001 0.000 1.047 291 T HN 0.665 nan 8.240 nan 0.000 0.511 292 G N 0.000 108.839 108.800 0.065 0.000 5.446 292 G HA2 0.000 3.968 3.960 0.013 0.000 0.244 292 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 292 G CA 0.000 45.142 45.100 0.070 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925