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 3n5u_1_A DATA FIRST_RESID 7 DATA SEQUENCE LNLDSIIGRL LEVQGSRPGK NVQLTENEIR GLCLKSREIF LSQPILLELE DATA SEQUENCE APLKICGDIH GQYYDLLRLF EYGGFPPESN YLFLGDYVDR GKQSLETICL DATA SEQUENCE LLAYKIKYPE NFFLLRGNHE CASINRIYGF YDECKRRYNI KLWKTFTDCF DATA SEQUENCE NCLPIAAIVD EKIFCCHGGL SPDLQSMEQI RRIMRPTDVP DQGLLCDLLW DATA SEQUENCE SDPDKDVQGW GENDRGVSFT FGAEVVAKFL HKHDLDLICR AHQVVEDGYE DATA SEQUENCE FFAKRQLVTL FSAPNYCGEF DNAGAMMSVD ETLMCSFQIL KPAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.824 176.870 -0.076 0.000 1.165 7 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 7 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 8 N N 4.847 123.505 118.700 -0.071 0.000 2.895 8 N HA 0.146 4.882 4.740 -0.007 0.000 0.277 8 N C 1.070 176.526 175.510 -0.090 0.000 1.185 8 N CA 0.106 53.114 53.050 -0.071 0.000 1.106 8 N CB 0.112 38.565 38.487 -0.056 0.000 1.422 8 N HN 0.890 nan 8.380 nan 0.000 0.521 9 L N 1.373 122.531 121.223 -0.109 0.000 1.989 9 L HA -0.234 4.102 4.340 -0.007 0.000 0.211 9 L C 1.011 177.793 176.870 -0.147 0.000 1.071 9 L CA 1.740 56.493 54.840 -0.145 0.000 0.749 9 L CB 0.011 41.968 42.059 -0.170 0.000 0.890 9 L HN 0.360 nan 8.230 nan 0.000 0.431 10 D N -1.264 119.064 120.400 -0.119 0.000 2.123 10 D HA -0.225 4.411 4.640 -0.007 0.000 0.196 10 D C 2.294 178.540 176.300 -0.089 0.000 0.992 10 D CA 1.475 55.414 54.000 -0.102 0.000 0.833 10 D CB -0.144 40.613 40.800 -0.071 0.000 0.954 10 D HN 0.244 nan 8.370 nan 0.000 0.455 11 S N -0.352 115.303 115.700 -0.076 0.000 2.359 11 S HA -0.152 4.315 4.470 -0.007 0.000 0.224 11 S C 1.971 176.530 174.600 -0.069 0.000 1.035 11 S CA 0.829 58.992 58.200 -0.061 0.000 1.018 11 S CB -0.371 62.798 63.200 -0.050 0.000 0.876 11 S HN 0.206 nan 8.310 nan 0.000 0.448 12 I N 1.330 121.847 120.570 -0.088 0.000 2.099 12 I HA -0.203 3.963 4.170 -0.007 0.000 0.239 12 I C 2.281 178.328 176.117 -0.117 0.000 1.066 12 I CA 1.663 62.906 61.300 -0.096 0.000 1.324 12 I CB -0.502 37.428 38.000 -0.117 0.000 1.037 12 I HN 0.346 nan 8.210 nan 0.000 0.401 13 I N 0.800 121.269 120.570 -0.169 0.000 2.248 13 I HA -0.255 3.911 4.170 -0.007 0.000 0.248 13 I C 2.656 178.702 176.117 -0.118 0.000 1.107 13 I CA 1.624 62.797 61.300 -0.211 0.000 1.373 13 I CB -1.041 36.790 38.000 -0.281 0.000 1.055 13 I HN 0.323 nan 8.210 nan 0.000 0.418 14 G N 0.678 109.426 108.800 -0.087 0.000 2.433 14 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.216 14 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.216 14 G C 1.818 176.698 174.900 -0.033 0.000 1.186 14 G CA 0.450 45.517 45.100 -0.055 0.000 0.779 14 G HN 0.284 nan 8.290 nan 0.000 0.543 15 R N -0.423 120.060 120.500 -0.029 0.000 2.152 15 R HA 0.132 4.469 4.340 -0.007 0.000 0.232 15 R C 2.601 178.907 176.300 0.011 0.000 1.117 15 R CA 0.537 56.633 56.100 -0.008 0.000 0.981 15 R CB -0.283 30.012 30.300 -0.009 0.000 0.870 15 R HN 0.335 nan 8.270 nan 0.000 0.451 16 L N 0.157 121.381 121.223 0.002 0.000 2.023 16 L HA -0.149 4.187 4.340 -0.007 0.000 0.205 16 L C 2.105 179.049 176.870 0.124 0.000 1.073 16 L CA 1.182 56.055 54.840 0.055 0.000 0.745 16 L CB -0.277 41.795 42.059 0.023 0.000 0.900 16 L HN 0.200 nan 8.230 nan 0.000 0.435 17 L N -0.340 120.919 121.223 0.061 0.000 2.362 17 L HA -0.165 4.171 4.340 -0.007 0.000 0.219 17 L C 2.520 179.403 176.870 0.023 0.000 1.134 17 L CA 0.592 55.461 54.840 0.049 0.000 0.807 17 L CB -0.514 41.530 42.059 -0.025 0.000 0.927 17 L HN 0.386 nan 8.230 nan 0.000 0.447 18 E N 1.014 121.230 120.200 0.027 0.000 2.118 18 E HA -0.197 4.149 4.350 -0.007 0.000 0.195 18 E C 1.854 178.485 176.600 0.051 0.000 0.992 18 E CA 1.863 58.279 56.400 0.025 0.000 0.804 18 E CB 0.105 29.820 29.700 0.025 0.000 0.741 18 E HN 0.457 nan 8.360 nan 0.000 0.458 19 V N -0.020 119.941 119.914 0.080 0.000 3.592 19 V HA -0.009 4.107 4.120 -0.007 0.000 0.272 19 V C 1.165 177.305 176.094 0.078 0.000 1.228 19 V CA 0.408 62.779 62.300 0.119 0.000 1.173 19 V CB -1.075 30.865 31.823 0.194 0.000 0.873 19 V HN 0.147 nan 8.190 nan 0.000 0.476 20 Q N 2.371 122.187 119.800 0.026 0.000 2.317 20 Q HA 0.319 4.655 4.340 -0.007 0.000 0.286 20 Q C 0.990 177.051 176.000 0.101 0.000 1.198 20 Q CA 0.912 56.724 55.803 0.016 0.000 0.973 20 Q CB -0.619 28.139 28.738 0.033 0.000 1.207 20 Q HN 1.045 nan 8.270 nan 0.000 0.416 21 G N 3.504 112.416 108.800 0.186 0.000 2.473 21 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.289 21 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.289 21 G C -0.277 174.757 174.900 0.223 0.000 1.084 21 G CA 0.199 45.442 45.100 0.238 0.000 1.215 21 G HN 0.572 nan 8.290 nan 0.000 0.527 22 S N 1.531 117.422 115.700 0.318 0.000 2.539 22 S HA 0.576 5.042 4.470 -0.007 0.000 0.185 22 S C 0.144 174.841 174.600 0.161 0.000 1.181 22 S CA 0.128 58.454 58.200 0.210 0.000 1.216 22 S CB 0.855 64.176 63.200 0.202 0.000 1.476 22 S HN 1.425 nan 8.310 nan 0.000 0.395 23 R N 0.947 121.497 120.500 0.082 0.000 0.959 23 R HA -0.099 4.237 4.340 -0.007 0.000 0.432 23 R C -3.513 172.631 176.300 -0.260 0.000 1.366 23 R CA -0.198 55.882 56.100 -0.034 0.000 1.194 23 R CB -0.773 29.522 30.300 -0.009 0.000 3.435 23 R HN 0.205 nan 8.270 nan 0.000 0.516 24 P HA 0.213 nan 4.420 nan 0.000 0.276 24 P C -0.040 176.993 177.300 -0.445 0.000 1.264 24 P CA 1.210 63.972 63.100 -0.563 0.000 0.769 24 P CB 1.007 32.558 31.700 -0.249 0.000 0.840 25 G N 2.264 110.695 108.800 -0.615 0.000 2.203 25 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.231 25 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.231 25 G C -0.064 174.860 174.900 0.039 0.000 1.058 25 G CA -0.528 44.507 45.100 -0.109 0.000 0.781 25 G HN 0.630 nan 8.290 nan 0.000 0.496 26 K N 0.700 121.192 120.400 0.153 0.000 2.284 26 K HA 0.261 4.577 4.320 -0.007 0.000 0.287 26 K C 0.476 177.221 176.600 0.241 0.000 1.081 26 K CA -0.796 55.613 56.287 0.204 0.000 0.910 26 K CB 0.120 32.764 32.500 0.240 0.000 1.088 26 K HN 0.230 nan 8.250 nan 0.000 0.478 27 N N 1.894 120.676 118.700 0.136 0.000 2.416 27 N HA 0.032 4.768 4.740 -0.007 0.000 0.246 27 N C -0.855 174.698 175.510 0.071 0.000 1.260 27 N CA 0.031 53.136 53.050 0.091 0.000 0.897 27 N CB 1.100 39.617 38.487 0.051 0.000 1.110 27 N HN 0.210 nan 8.380 nan 0.000 0.439 28 V N 1.925 121.855 119.914 0.027 0.000 2.380 28 V HA 0.139 4.255 4.120 -0.007 0.000 0.286 28 V C -0.185 175.929 176.094 0.034 0.000 1.015 28 V CA -0.652 61.660 62.300 0.020 0.000 0.834 28 V CB 1.326 33.145 31.823 -0.007 0.000 1.009 28 V HN 0.533 nan 8.190 nan 0.000 0.428 29 Q N 4.519 124.345 119.800 0.044 0.000 2.465 29 Q HA 0.516 4.852 4.340 -0.007 0.000 0.237 29 Q C -0.754 175.307 176.000 0.102 0.000 1.051 29 Q CA -0.270 55.577 55.803 0.074 0.000 0.874 29 Q CB 0.779 29.513 28.738 -0.006 0.000 1.207 29 Q HN 0.591 nan 8.270 nan 0.000 0.508 30 L N 1.611 122.931 121.223 0.161 0.000 2.475 30 L HA 0.380 4.717 4.340 -0.007 0.000 0.250 30 L C 0.771 177.760 176.870 0.197 0.000 1.224 30 L CA 0.139 55.053 54.840 0.123 0.000 0.821 30 L CB 0.321 42.421 42.059 0.070 0.000 1.141 30 L HN 0.718 nan 8.230 nan 0.000 0.494 31 T N -2.871 111.755 114.554 0.120 0.000 2.910 31 T HA 0.202 4.548 4.350 -0.007 0.000 0.293 31 T C 0.940 175.723 174.700 0.138 0.000 1.015 31 T CA -0.254 61.930 62.100 0.140 0.000 1.094 31 T CB 0.622 69.527 68.868 0.061 0.000 0.968 31 T HN 0.742 nan 8.240 nan 0.000 0.521 32 E N 2.328 122.647 120.200 0.197 0.000 2.209 32 E HA -0.280 4.066 4.350 -0.007 0.000 0.196 32 E C 1.457 178.042 176.600 -0.024 0.000 0.993 32 E CA 1.549 57.987 56.400 0.063 0.000 0.819 32 E CB -0.423 29.371 29.700 0.157 0.000 0.745 32 E HN 0.816 nan 8.360 nan 0.000 0.477 33 N N 0.518 119.218 118.700 -0.001 0.000 2.216 33 N HA -0.110 4.627 4.740 -0.007 0.000 0.183 33 N C 1.641 177.116 175.510 -0.058 0.000 1.017 33 N CA 1.042 54.072 53.050 -0.033 0.000 0.861 33 N CB 0.053 38.529 38.487 -0.019 0.000 0.986 33 N HN 0.260 nan 8.380 nan 0.000 0.428 34 E N 0.770 120.943 120.200 -0.045 0.000 2.077 34 E HA -0.127 4.219 4.350 -0.007 0.000 0.193 34 E C 1.858 178.397 176.600 -0.101 0.000 0.989 34 E CA 0.809 57.171 56.400 -0.064 0.000 0.800 34 E CB 0.046 29.721 29.700 -0.042 0.000 0.746 34 E HN 0.372 nan 8.360 nan 0.000 0.452 35 I N 0.700 121.200 120.570 -0.118 0.000 2.226 35 I HA -0.277 3.889 4.170 -0.007 0.000 0.245 35 I C 2.446 178.408 176.117 -0.259 0.000 1.100 35 I CA 1.071 62.264 61.300 -0.180 0.000 1.374 35 I CB -0.291 37.582 38.000 -0.212 0.000 1.057 35 I HN 0.046 nan 8.210 nan 0.000 0.413 36 R N 0.763 121.128 120.500 -0.226 0.000 2.105 36 R HA -0.141 4.195 4.340 -0.007 0.000 0.239 36 R C 2.431 178.614 176.300 -0.195 0.000 1.135 36 R CA 1.477 57.439 56.100 -0.230 0.000 0.967 36 R CB -0.708 29.497 30.300 -0.158 0.000 0.861 36 R HN 0.485 nan 8.270 nan 0.000 0.442 37 G N 1.260 109.968 108.800 -0.154 0.000 2.459 37 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.217 37 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.217 37 G C 1.439 176.247 174.900 -0.154 0.000 1.183 37 G CA 0.540 45.559 45.100 -0.134 0.000 0.776 37 G HN 0.141 nan 8.290 nan 0.000 0.552 38 L N -0.031 121.092 121.223 -0.166 0.000 2.043 38 L HA -0.194 4.142 4.340 -0.007 0.000 0.212 38 L C 3.109 179.871 176.870 -0.180 0.000 1.075 38 L CA 1.166 55.905 54.840 -0.168 0.000 0.752 38 L CB -0.615 41.354 42.059 -0.150 0.000 0.891 38 L HN 0.294 nan 8.230 nan 0.000 0.432 39 C N -0.430 118.723 119.300 -0.246 0.000 2.453 39 C HA -0.113 4.343 4.460 -0.007 0.000 0.277 39 C C 2.730 177.620 174.990 -0.167 0.000 1.262 39 C CA 0.409 59.270 59.018 -0.263 0.000 1.718 39 C CB -0.704 26.761 27.740 -0.460 0.000 2.031 39 C HN 0.421 nan 8.230 nan 0.000 0.480 40 L N 0.366 121.491 121.223 -0.163 0.000 2.072 40 L HA -0.095 4.241 4.340 -0.007 0.000 0.205 40 L C 2.508 179.315 176.870 -0.106 0.000 1.079 40 L CA 1.466 56.236 54.840 -0.118 0.000 0.752 40 L CB -0.697 41.296 42.059 -0.110 0.000 0.906 40 L HN 0.375 nan 8.230 nan 0.000 0.436 41 K N -0.093 120.232 120.400 -0.126 0.000 2.366 41 K HA -0.057 4.259 4.320 -0.007 0.000 0.198 41 K C 2.293 178.788 176.600 -0.176 0.000 1.044 41 K CA 1.288 57.496 56.287 -0.132 0.000 0.973 41 K CB 0.066 32.488 32.500 -0.130 0.000 0.767 41 K HN 0.353 nan 8.250 nan 0.000 0.475 42 S N 0.859 116.436 115.700 -0.206 0.000 2.404 42 S HA -0.074 4.392 4.470 -0.007 0.000 0.223 42 S C 2.081 176.462 174.600 -0.365 0.000 1.040 42 S CA 0.115 58.097 58.200 -0.363 0.000 0.957 42 S CB -0.091 62.910 63.200 -0.333 0.000 0.826 42 S HN 0.190 nan 8.310 nan 0.000 0.491 43 R N 1.451 121.906 120.500 -0.075 0.000 2.117 43 R HA -0.170 4.166 4.340 -0.007 0.000 0.243 43 R C 2.135 178.461 176.300 0.044 0.000 1.143 43 R CA 1.935 58.100 56.100 0.107 0.000 0.968 43 R CB -0.379 29.955 30.300 0.057 0.000 0.863 43 R HN 0.640 nan 8.270 nan 0.000 0.444 44 E N 0.287 120.462 120.200 -0.043 0.000 2.023 44 E HA -0.226 4.120 4.350 -0.007 0.000 0.196 44 E C 2.094 178.669 176.600 -0.042 0.000 1.003 44 E CA 1.924 58.303 56.400 -0.036 0.000 0.809 44 E CB -0.236 29.428 29.700 -0.060 0.000 0.755 44 E HN 0.412 nan 8.360 nan 0.000 0.449 45 I N 0.470 120.956 120.570 -0.140 0.000 2.194 45 I HA -0.284 3.882 4.170 -0.007 0.000 0.246 45 I C 2.155 178.239 176.117 -0.055 0.000 1.093 45 I CA 1.077 62.282 61.300 -0.159 0.000 1.355 45 I CB -0.377 37.433 38.000 -0.317 0.000 1.046 45 I HN 0.046 nan 8.210 nan 0.000 0.413 46 F N 0.852 120.829 119.950 0.045 0.000 2.161 46 F HA -0.187 4.335 4.527 -0.007 0.000 0.300 46 F C 2.322 178.162 175.800 0.067 0.000 1.089 46 F CA 1.300 59.342 58.000 0.071 0.000 1.282 46 F CB -0.871 38.175 39.000 0.075 0.000 1.010 46 F HN -0.016 nan 8.300 nan 0.000 0.485 47 L N -0.608 120.749 121.223 0.223 0.000 2.044 47 L HA -0.150 4.186 4.340 -0.007 0.000 0.205 47 L C 2.573 179.508 176.870 0.109 0.000 1.075 47 L CA 1.501 56.427 54.840 0.144 0.000 0.747 47 L CB -1.060 41.059 42.059 0.100 0.000 0.903 47 L HN 0.208 nan 8.230 nan 0.000 0.435 48 S N -1.205 114.546 115.700 0.085 0.000 2.442 48 S HA -0.122 4.344 4.470 -0.007 0.000 0.236 48 S C 0.960 175.615 174.600 0.091 0.000 1.007 48 S CA 0.453 58.693 58.200 0.068 0.000 0.965 48 S CB -0.269 62.956 63.200 0.042 0.000 0.773 48 S HN 0.425 nan 8.310 nan 0.000 0.504 49 Q N 1.848 121.725 119.800 0.129 0.000 2.227 49 Q HA 0.463 4.799 4.340 -0.007 0.000 0.245 49 Q C -2.723 173.367 176.000 0.151 0.000 0.926 49 Q CA -2.584 53.316 55.803 0.162 0.000 0.895 49 Q CB 0.661 29.542 28.738 0.238 0.000 1.230 49 Q HN 0.217 nan 8.270 nan 0.000 0.450 50 P HA 0.023 nan 4.420 nan 0.000 0.271 50 P C 0.137 177.498 177.300 0.101 0.000 1.218 50 P CA 0.130 63.288 63.100 0.097 0.000 0.780 50 P CB 0.623 32.367 31.700 0.072 0.000 0.901 51 I N 1.570 122.187 120.570 0.079 0.000 2.493 51 I HA -0.099 4.067 4.170 -0.007 0.000 0.254 51 I C 0.407 176.551 176.117 0.045 0.000 1.160 51 I CA 0.973 62.312 61.300 0.065 0.000 1.445 51 I CB 0.170 38.202 38.000 0.054 0.000 1.086 51 I HN 0.138 nan 8.210 nan 0.000 0.433 52 L N 2.508 123.756 121.223 0.041 0.000 2.313 52 L HA 0.422 4.758 4.340 -0.007 0.000 0.273 52 L C -0.384 176.487 176.870 0.002 0.000 1.028 52 L CA -0.505 54.345 54.840 0.018 0.000 0.871 52 L CB 0.571 42.654 42.059 0.039 0.000 1.242 52 L HN -0.055 nan 8.230 nan 0.000 0.434 53 L N 3.407 124.614 121.223 -0.026 0.000 2.479 53 L HA 0.224 4.560 4.340 -0.007 0.000 0.270 53 L C 0.229 177.036 176.870 -0.104 0.000 1.236 53 L CA 0.103 54.900 54.840 -0.071 0.000 0.823 53 L CB 0.283 42.256 42.059 -0.143 0.000 1.098 53 L HN 0.553 nan 8.230 nan 0.000 0.500 54 E N 2.386 122.507 120.200 -0.132 0.000 2.460 54 E HA 0.402 4.748 4.350 -0.007 0.000 0.249 54 E C -1.063 175.436 176.600 -0.168 0.000 0.962 54 E CA -0.223 56.109 56.400 -0.114 0.000 0.787 54 E CB 1.334 31.003 29.700 -0.051 0.000 1.341 54 E HN 0.385 nan 8.360 nan 0.000 0.407 55 L N 1.019 122.114 121.223 -0.213 0.000 2.440 55 L HA 0.582 4.918 4.340 -0.007 0.000 0.262 55 L C 0.232 177.027 176.870 -0.125 0.000 1.072 55 L CA -0.849 53.849 54.840 -0.237 0.000 0.798 55 L CB 0.859 42.727 42.059 -0.318 0.000 1.307 55 L HN 0.343 nan 8.230 nan 0.000 0.475 56 E N -0.439 119.703 120.200 -0.097 0.000 2.331 56 E HA 0.525 4.871 4.350 -0.007 0.000 0.275 56 E C -1.192 175.374 176.600 -0.056 0.000 0.895 56 E CA -0.841 55.522 56.400 -0.061 0.000 0.753 56 E CB 2.215 31.892 29.700 -0.038 0.000 1.216 56 E HN 0.647 nan 8.360 nan 0.000 0.434 57 A N 2.922 125.708 122.820 -0.056 0.000 2.448 57 A HA 0.391 4.707 4.320 -0.007 0.000 0.239 57 A C -2.200 175.354 177.584 -0.050 0.000 1.080 57 A CA -0.700 51.300 52.037 -0.061 0.000 0.779 57 A CB -0.435 18.528 19.000 -0.062 0.000 1.026 57 A HN 0.288 nan 8.150 nan 0.000 0.499 58 P HA 0.625 nan 4.420 nan 0.000 0.279 58 P C -0.873 176.367 177.300 -0.101 0.000 1.252 58 P CA -0.276 62.775 63.100 -0.082 0.000 0.811 58 P CB 0.804 32.454 31.700 -0.082 0.000 1.035 59 L N -2.178 118.961 121.223 -0.140 0.000 2.672 59 L HA 0.577 4.913 4.340 -0.007 0.000 0.256 59 L C -1.448 175.272 176.870 -0.250 0.000 0.946 59 L CA -1.189 53.537 54.840 -0.190 0.000 0.889 59 L CB 1.722 43.704 42.059 -0.128 0.000 1.441 59 L HN 0.035 nan 8.230 nan 0.000 0.418 60 K N 3.041 123.203 120.400 -0.396 0.000 2.143 60 K HA 0.680 4.997 4.320 -0.007 0.000 0.272 60 K C -0.739 175.694 176.600 -0.278 0.000 1.001 60 K CA -0.364 55.704 56.287 -0.366 0.000 0.915 60 K CB 2.262 34.459 32.500 -0.505 0.000 1.047 60 K HN 0.627 nan 8.250 nan 0.000 0.458 61 I N 1.433 121.868 120.570 -0.224 0.000 2.569 61 I HA 0.358 4.524 4.170 -0.007 0.000 0.296 61 I C -0.480 175.477 176.117 -0.266 0.000 1.028 61 I CA -0.906 60.259 61.300 -0.224 0.000 1.082 61 I CB 1.897 39.809 38.000 -0.146 0.000 1.264 61 I HN 0.458 nan 8.210 nan 0.000 0.429 62 C N 3.023 122.089 119.300 -0.391 0.000 2.898 62 C HA 0.786 5.242 4.460 -0.007 0.000 0.304 62 C C 0.886 175.757 174.990 -0.199 0.000 1.237 62 C CA -0.488 58.304 59.018 -0.377 0.000 1.529 62 C CB 1.240 28.540 27.740 -0.734 0.000 2.021 62 C HN 0.992 nan 8.230 nan 0.000 0.474 63 G N 0.282 108.993 108.800 -0.148 0.000 3.227 63 G HA2 0.424 4.380 3.960 -0.007 0.000 0.171 63 G HA3 0.424 4.380 3.960 -0.007 0.000 0.171 63 G C -0.909 173.879 174.900 -0.187 0.000 1.463 63 G CA -0.073 44.945 45.100 -0.136 0.000 1.016 63 G HN 0.721 nan 8.290 nan 0.000 0.594 64 D N 0.505 120.668 120.400 -0.394 0.000 2.390 64 D HA 0.245 4.881 4.640 -0.007 0.000 0.249 64 D C 1.089 177.118 176.300 -0.451 0.000 1.144 64 D CA -0.185 53.530 54.000 -0.475 0.000 0.880 64 D CB 1.622 42.100 40.800 -0.537 0.000 1.182 64 D HN 0.028 nan 8.370 nan 0.000 0.451 65 I N 0.930 121.345 120.570 -0.257 0.000 3.616 65 I HA -0.052 4.114 4.170 -0.007 0.000 0.296 65 I C 0.468 176.590 176.117 0.008 0.000 1.226 65 I CA 0.156 61.400 61.300 -0.093 0.000 1.394 65 I CB -0.558 37.454 38.000 0.021 0.000 1.171 65 I HN 0.493 nan 8.210 nan 0.000 0.442 66 H N 2.122 121.152 119.070 -0.068 0.000 2.415 66 H HA -0.195 4.357 4.556 -0.007 0.000 0.323 66 H C 1.645 176.992 175.328 0.032 0.000 1.035 66 H CA 0.884 56.918 56.048 -0.023 0.000 1.098 66 H CB -1.339 28.482 29.762 0.098 0.000 1.575 66 H HN 0.644 nan 8.280 nan 0.000 0.387 67 G N 0.855 109.718 108.800 0.107 0.000 2.220 67 G HA2 -0.370 3.587 3.960 -0.007 0.000 0.269 67 G HA3 -0.370 3.587 3.960 -0.007 0.000 0.269 67 G C 0.456 175.470 174.900 0.190 0.000 0.977 67 G CA 0.623 45.805 45.100 0.138 0.000 0.634 67 G HN 0.590 nan 8.290 nan 0.000 0.539 68 Q N 0.009 119.920 119.800 0.186 0.000 2.513 68 Q HA 0.395 4.731 4.340 -0.007 0.000 0.227 68 Q C 0.925 177.069 176.000 0.239 0.000 1.257 68 Q CA -0.567 55.359 55.803 0.205 0.000 0.915 68 Q CB 0.142 28.981 28.738 0.169 0.000 1.507 68 Q HN 0.552 nan 8.270 nan 0.000 0.543 69 Y N 1.651 122.056 120.300 0.174 0.000 2.200 69 Y HA -0.253 4.293 4.550 -0.007 0.000 0.290 69 Y C 0.923 176.906 175.900 0.137 0.000 1.137 69 Y CA 1.581 59.769 58.100 0.146 0.000 1.163 69 Y CB 0.198 38.752 38.460 0.156 0.000 0.988 69 Y HN 0.530 nan 8.280 nan 0.000 0.518 70 Y N 0.349 120.676 120.300 0.045 0.000 2.421 70 Y HA -0.165 4.381 4.550 -0.006 0.000 0.292 70 Y C 2.118 177.998 175.900 -0.033 0.000 1.136 70 Y CA 1.495 59.577 58.100 -0.030 0.000 1.255 70 Y CB -0.265 38.237 38.460 0.070 0.000 0.991 70 Y HN 0.190 nan 8.280 nan 0.000 0.552 71 D N -0.638 119.836 120.400 0.123 0.000 2.234 71 D HA -0.094 4.542 4.640 -0.007 0.000 0.205 71 D C 2.109 178.385 176.300 -0.040 0.000 0.962 71 D CA 0.541 54.575 54.000 0.056 0.000 0.855 71 D CB -0.117 40.730 40.800 0.077 0.000 0.951 71 D HN 0.292 nan 8.370 nan 0.000 0.500 72 L N 0.715 121.887 121.223 -0.086 0.000 2.141 72 L HA -0.046 4.291 4.340 -0.007 0.000 0.209 72 L C 1.990 178.711 176.870 -0.250 0.000 1.094 72 L CA 1.196 55.923 54.840 -0.188 0.000 0.763 72 L CB -0.428 41.558 42.059 -0.121 0.000 0.908 72 L HN -0.049 nan 8.230 nan 0.000 0.437 73 L N -0.722 120.366 121.223 -0.224 0.000 2.005 73 L HA -0.158 4.178 4.340 -0.007 0.000 0.207 73 L C 2.780 179.641 176.870 -0.015 0.000 1.072 73 L CA 1.307 56.092 54.840 -0.092 0.000 0.744 73 L CB -0.570 41.371 42.059 -0.197 0.000 0.895 73 L HN 0.216 nan 8.230 nan 0.000 0.433 74 R N 0.008 120.512 120.500 0.008 0.000 2.139 74 R HA -0.215 4.121 4.340 -0.007 0.000 0.243 74 R C 2.238 178.557 176.300 0.031 0.000 1.145 74 R CA 1.329 57.471 56.100 0.071 0.000 0.976 74 R CB -0.607 29.747 30.300 0.089 0.000 0.866 74 R HN 0.359 nan 8.270 nan 0.000 0.449 75 L N -0.061 121.100 121.223 -0.103 0.000 2.093 75 L HA -0.136 4.200 4.340 -0.007 0.000 0.208 75 L C 1.768 178.513 176.870 -0.209 0.000 1.085 75 L CA 1.284 56.013 54.840 -0.186 0.000 0.755 75 L CB -0.073 41.801 42.059 -0.308 0.000 0.904 75 L HN 0.015 nan 8.230 nan 0.000 0.435 76 F N -0.071 119.714 119.950 -0.276 0.000 2.234 76 F HA -0.099 4.424 4.527 -0.007 0.000 0.296 76 F C 2.497 177.928 175.800 -0.615 0.000 1.089 76 F CA 1.087 58.713 58.000 -0.623 0.000 1.343 76 F CB -0.522 37.673 39.000 -1.341 0.000 1.040 76 F HN 0.110 nan 8.300 nan 0.000 0.498 77 E N -1.357 118.730 120.200 -0.188 0.000 2.267 77 E HA -0.262 4.084 4.350 -0.007 0.000 0.197 77 E C 1.679 178.388 176.600 0.182 0.000 0.998 77 E CA 1.047 57.554 56.400 0.178 0.000 0.830 77 E CB -0.107 29.747 29.700 0.257 0.000 0.751 77 E HN 0.500 nan 8.360 nan 0.000 0.491 78 Y N -1.609 118.710 120.300 0.032 0.000 2.464 78 Y HA 0.260 4.806 4.550 -0.007 0.000 0.288 78 Y C 1.998 177.927 175.900 0.049 0.000 1.133 78 Y CA 1.220 59.346 58.100 0.043 0.000 1.223 78 Y CB 0.389 38.860 38.460 0.020 0.000 1.187 78 Y HN 0.031 nan 8.280 nan 0.000 0.539 79 G N -0.924 108.054 108.800 0.297 0.000 3.020 79 G HA2 0.395 4.351 3.960 -0.007 0.000 0.217 79 G HA3 0.395 4.351 3.960 -0.007 0.000 0.217 79 G C 0.093 175.121 174.900 0.215 0.000 1.144 79 G CA 0.301 45.543 45.100 0.236 0.000 0.760 79 G HN 0.688 nan 8.290 nan 0.000 0.548 80 G N -0.360 108.577 108.800 0.230 0.000 3.225 80 G HA2 -0.025 3.931 3.960 -0.007 0.000 0.686 80 G HA3 -0.025 3.931 3.960 -0.007 0.000 0.686 80 G C -0.417 174.657 174.900 0.290 0.000 1.105 80 G CA -1.028 44.218 45.100 0.242 0.000 0.831 80 G HN 0.226 nan 8.290 nan 0.000 0.578 81 F N 2.747 122.782 119.950 0.140 0.000 2.506 81 F HA 0.416 4.939 4.527 -0.006 0.000 0.351 81 F C -1.050 174.654 175.800 -0.159 0.000 1.136 81 F CA -1.227 56.702 58.000 -0.118 0.000 1.298 81 F CB 0.432 39.346 39.000 -0.143 0.000 1.145 81 F HN 0.294 nan 8.300 nan 0.000 0.593 82 P HA 0.082 nan 4.420 nan 0.000 0.269 82 P C -2.249 174.825 177.300 -0.376 0.000 1.215 82 P CA -0.949 61.985 63.100 -0.276 0.000 0.780 82 P CB 0.172 31.606 31.700 -0.443 0.000 0.898 83 P HA 0.140 nan 4.420 nan 0.000 0.254 83 P C 0.629 177.814 177.300 -0.192 0.000 1.494 83 P CA 0.203 62.983 63.100 -0.534 0.000 0.961 83 P CB -0.008 31.253 31.700 -0.733 0.000 1.493 84 E N -0.340 119.805 120.200 -0.092 0.000 2.086 84 E HA -0.102 4.244 4.350 -0.007 0.000 0.200 84 E C 0.198 176.785 176.600 -0.022 0.000 1.012 84 E CA 1.029 57.416 56.400 -0.023 0.000 0.812 84 E CB -0.125 29.603 29.700 0.045 0.000 0.743 84 E HN 0.220 nan 8.360 nan 0.000 0.453 85 S N 0.017 115.722 115.700 0.008 0.000 2.503 85 S HA 0.287 4.753 4.470 -0.007 0.000 0.301 85 S C -0.552 173.981 174.600 -0.112 0.000 1.087 85 S CA -0.797 57.333 58.200 -0.117 0.000 1.042 85 S CB 1.580 64.616 63.200 -0.273 0.000 1.043 85 S HN 0.136 nan 8.310 nan 0.000 0.489 86 N N 0.678 119.284 118.700 -0.156 0.000 2.525 86 N HA 0.360 5.096 4.740 -0.007 0.000 0.271 86 N C -1.559 173.814 175.510 -0.227 0.000 1.194 86 N CA 0.026 53.056 53.050 -0.034 0.000 0.964 86 N CB 0.497 38.992 38.487 0.013 0.000 1.126 86 N HN 0.475 nan 8.380 nan 0.000 0.452 87 Y N 0.762 121.106 120.300 0.073 0.000 2.492 87 Y HA 0.452 4.999 4.550 -0.006 0.000 0.346 87 Y C -0.819 175.027 175.900 -0.089 0.000 0.997 87 Y CA -0.923 57.125 58.100 -0.088 0.000 1.025 87 Y CB 1.538 39.915 38.460 -0.139 0.000 1.263 87 Y HN 0.300 nan 8.280 nan 0.000 0.454 88 L N 4.094 125.316 121.223 -0.001 0.000 2.376 88 L HA 0.646 4.982 4.340 -0.007 0.000 0.275 88 L C -1.992 174.818 176.870 -0.099 0.000 0.987 88 L CA -0.769 54.087 54.840 0.027 0.000 0.828 88 L CB 0.471 42.520 42.059 -0.018 0.000 1.249 88 L HN 0.416 nan 8.230 nan 0.000 0.409 89 F N 4.934 124.907 119.950 0.039 0.000 2.443 89 F HA 0.441 4.964 4.527 -0.006 0.000 0.335 89 F C 0.797 176.653 175.800 0.093 0.000 1.104 89 F CA -0.461 57.595 58.000 0.094 0.000 1.013 89 F CB 1.691 40.825 39.000 0.223 0.000 1.136 89 F HN 0.336 nan 8.300 nan 0.000 0.470 90 L N 3.316 124.632 121.223 0.155 0.000 2.728 90 L HA 0.372 4.708 4.340 -0.007 0.000 0.235 90 L C 0.861 177.701 176.870 -0.049 0.000 1.197 90 L CA 0.014 54.882 54.840 0.047 0.000 0.992 90 L CB -1.019 41.046 42.059 0.010 0.000 1.263 90 L HN 0.943 nan 8.230 nan 0.000 0.484 91 G N -0.260 108.329 108.800 -0.352 0.000 2.627 91 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.214 91 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.214 91 G C -0.411 173.749 174.900 -1.233 0.000 1.331 91 G CA -0.580 43.889 45.100 -1.052 0.000 0.891 91 G HN 0.288 nan 8.290 nan 0.000 0.539 92 D N -1.657 118.013 120.400 -1.216 0.000 2.927 92 D HA -0.144 4.492 4.640 -0.007 0.000 0.236 92 D C 0.746 176.448 176.300 -0.997 0.000 1.163 92 D CA 1.659 55.056 54.000 -1.005 0.000 0.801 92 D CB -1.076 39.294 40.800 -0.717 0.000 0.975 92 D HN 0.656 nan 8.370 nan 0.000 0.413 93 Y N -1.325 118.665 120.300 -0.517 0.000 2.436 93 Y HA 0.133 4.679 4.550 -0.007 0.000 0.288 93 Y C 1.738 177.419 175.900 -0.366 0.000 1.112 93 Y CA 0.470 58.338 58.100 -0.388 0.000 1.220 93 Y CB 0.075 38.344 38.460 -0.318 0.000 1.073 93 Y HN 0.237 nan 8.280 nan 0.000 0.552 94 V N -3.012 116.712 119.914 -0.318 0.000 3.234 94 V HA 0.640 4.756 4.120 -0.007 0.000 0.317 94 V C -0.842 175.185 176.094 -0.110 0.000 1.147 94 V CA -1.272 60.850 62.300 -0.297 0.000 1.037 94 V CB 1.672 33.013 31.823 -0.803 0.000 1.148 94 V HN 0.168 nan 8.190 nan 0.000 0.455 95 D N -0.476 119.973 120.400 0.082 0.000 10.684 95 D HA -0.082 4.554 4.640 -0.007 0.000 0.325 95 D C 0.708 177.114 176.300 0.176 0.000 3.125 95 D CA 0.743 54.867 54.000 0.207 0.000 2.753 95 D CB -0.219 40.695 40.800 0.191 0.000 1.213 95 D HN 1.010 nan 8.370 nan 0.000 0.939 96 R N -0.841 119.743 120.500 0.140 0.000 1.706 96 R HA -0.240 4.096 4.340 -0.007 0.000 0.091 96 R C 1.275 177.599 176.300 0.040 0.000 0.932 96 R CA 2.218 58.336 56.100 0.030 0.000 1.944 96 R CB -1.716 28.470 30.300 -0.191 0.000 0.506 96 R HN 0.634 nan 8.270 nan 0.000 0.707 97 G N 0.298 109.152 108.800 0.090 0.000 2.750 97 G HA2 0.018 3.974 3.960 -0.007 0.000 0.250 97 G HA3 0.018 3.974 3.960 -0.007 0.000 0.250 97 G C 0.563 175.529 174.900 0.110 0.000 1.230 97 G CA 0.363 45.529 45.100 0.110 0.000 0.883 97 G HN 0.314 nan 8.290 nan 0.000 0.573 98 K N -0.855 119.616 120.400 0.118 0.000 2.137 98 K HA 0.020 4.336 4.320 -0.007 0.000 0.202 98 K C 0.977 177.651 176.600 0.125 0.000 1.052 98 K CA 0.865 57.217 56.287 0.108 0.000 0.961 98 K CB 0.232 32.791 32.500 0.098 0.000 0.741 98 K HN 0.442 nan 8.250 nan 0.000 0.452 99 Q N 0.272 120.165 119.800 0.155 0.000 2.965 99 Q HA 0.216 4.552 4.340 -0.007 0.000 0.288 99 Q C -0.079 175.995 176.000 0.123 0.000 0.974 99 Q CA -0.304 55.581 55.803 0.136 0.000 0.849 99 Q CB 1.648 30.483 28.738 0.162 0.000 1.280 99 Q HN 0.043 nan 8.270 nan 0.000 0.441 100 S N 0.334 116.119 115.700 0.142 0.000 2.383 100 S HA -0.105 4.361 4.470 -0.007 0.000 0.227 100 S C 1.689 176.347 174.600 0.095 0.000 1.026 100 S CA 0.849 59.116 58.200 0.111 0.000 0.981 100 S CB 0.086 63.394 63.200 0.179 0.000 0.818 100 S HN 0.508 nan 8.310 nan 0.000 0.472 101 L N 1.130 122.444 121.223 0.152 0.000 1.989 101 L HA -0.188 4.148 4.340 -0.007 0.000 0.211 101 L C 2.621 179.499 176.870 0.014 0.000 1.071 101 L CA 1.451 56.370 54.840 0.131 0.000 0.749 101 L CB -0.583 41.575 42.059 0.166 0.000 0.890 101 L HN 0.222 nan 8.230 nan 0.000 0.431 102 E N -0.520 119.592 120.200 -0.147 0.000 2.085 102 E HA -0.182 4.164 4.350 -0.007 0.000 0.194 102 E C 2.082 178.520 176.600 -0.271 0.000 0.994 102 E CA 1.843 57.967 56.400 -0.460 0.000 0.801 102 E CB -0.422 28.536 29.700 -1.237 0.000 0.743 102 E HN 0.378 nan 8.360 nan 0.000 0.453 103 T N 0.883 115.413 114.554 -0.040 0.000 2.622 103 T HA -0.182 4.164 4.350 -0.007 0.000 0.266 103 T C 1.842 176.592 174.700 0.083 0.000 1.047 103 T CA 1.349 63.571 62.100 0.203 0.000 1.159 103 T CB -0.375 68.598 68.868 0.176 0.000 0.863 103 T HN 0.077 nan 8.240 nan 0.000 0.422 104 I N 0.562 121.156 120.570 0.040 0.000 2.493 104 I HA -0.070 4.096 4.170 -0.007 0.000 0.254 104 I C 2.304 178.480 176.117 0.100 0.000 1.160 104 I CA 0.522 61.853 61.300 0.051 0.000 1.445 104 I CB -0.589 37.479 38.000 0.113 0.000 1.086 104 I HN 0.306 nan 8.210 nan 0.000 0.433 105 C N -0.480 118.874 119.300 0.091 0.000 2.476 105 C HA -0.061 4.396 4.460 -0.007 0.000 0.278 105 C C 2.627 177.590 174.990 -0.045 0.000 1.274 105 C CA 0.608 59.652 59.018 0.043 0.000 1.713 105 C CB -1.138 26.615 27.740 0.021 0.000 2.039 105 C HN 0.578 nan 8.230 nan 0.000 0.484 106 L N 0.720 121.931 121.223 -0.019 0.000 2.079 106 L HA -0.111 4.225 4.340 -0.007 0.000 0.210 106 L C 2.177 178.970 176.870 -0.128 0.000 1.081 106 L CA 1.842 56.636 54.840 -0.077 0.000 0.752 106 L CB -0.791 41.381 42.059 0.188 0.000 0.896 106 L HN 0.324 nan 8.230 nan 0.000 0.433 107 L N -1.783 119.430 121.223 -0.016 0.000 2.044 107 L HA -0.183 4.154 4.340 -0.007 0.000 0.205 107 L C 2.438 179.312 176.870 0.007 0.000 1.075 107 L CA 0.944 55.795 54.840 0.019 0.000 0.747 107 L CB -0.486 41.457 42.059 -0.194 0.000 0.903 107 L HN 0.223 nan 8.230 nan 0.000 0.435 108 L N -0.408 120.801 121.223 -0.022 0.000 2.191 108 L HA -0.171 4.165 4.340 -0.007 0.000 0.212 108 L C 2.779 179.565 176.870 -0.140 0.000 1.103 108 L CA 0.855 55.685 54.840 -0.017 0.000 0.769 108 L CB -0.591 41.484 42.059 0.026 0.000 0.908 108 L HN 0.254 nan 8.230 nan 0.000 0.438 109 A N -0.687 121.999 122.820 -0.224 0.000 1.854 109 A HA -0.213 4.103 4.320 -0.007 0.000 0.214 109 A C 1.985 179.312 177.584 -0.429 0.000 1.192 109 A CA 1.244 53.074 52.037 -0.344 0.000 0.611 109 A CB -0.770 17.970 19.000 -0.434 0.000 0.832 109 A HN 0.307 nan 8.150 nan 0.000 0.442 110 Y N 0.115 120.116 120.300 -0.497 0.000 2.333 110 Y HA -0.122 4.424 4.550 -0.006 0.000 0.290 110 Y C 2.299 177.807 175.900 -0.653 0.000 1.144 110 Y CA 1.570 59.182 58.100 -0.813 0.000 1.228 110 Y CB -0.321 37.234 38.460 -1.508 0.000 0.985 110 Y HN 0.304 nan 8.280 nan 0.000 0.542 111 K N 0.745 121.027 120.400 -0.196 0.000 2.211 111 K HA -0.064 4.252 4.320 -0.007 0.000 0.203 111 K C 1.613 178.102 176.600 -0.186 0.000 1.050 111 K CA 1.314 57.589 56.287 -0.020 0.000 0.945 111 K CB -0.518 31.997 32.500 0.025 0.000 0.732 111 K HN 0.345 nan 8.250 nan 0.000 0.451 112 I N -0.421 120.002 120.570 -0.246 0.000 2.585 112 I HA -0.095 4.071 4.170 -0.007 0.000 0.254 112 I C 1.997 177.951 176.117 -0.271 0.000 1.129 112 I CA 0.529 61.679 61.300 -0.250 0.000 1.455 112 I CB -0.167 37.690 38.000 -0.239 0.000 1.111 112 I HN 0.067 nan 8.210 nan 0.000 0.433 113 K N 1.508 121.668 120.400 -0.401 0.000 2.025 113 K HA -0.121 4.195 4.320 -0.007 0.000 0.207 113 K C -0.080 176.166 176.600 -0.591 0.000 1.049 113 K CA 1.634 57.552 56.287 -0.614 0.000 0.933 113 K CB -0.135 31.771 32.500 -0.991 0.000 0.714 113 K HN 0.244 nan 8.250 nan 0.000 0.438 114 Y N -0.552 119.713 120.300 -0.059 0.000 2.658 114 Y HA 0.338 4.884 4.550 -0.007 0.000 0.362 114 Y C -2.184 173.680 175.900 -0.059 0.000 1.017 114 Y CA -3.016 55.065 58.100 -0.032 0.000 1.134 114 Y CB 1.122 39.584 38.460 0.003 0.000 1.144 114 Y HN 0.091 nan 8.280 nan 0.000 0.655 115 P HA -0.102 nan 4.420 nan 0.000 0.228 115 P C 0.806 177.985 177.300 -0.202 0.000 1.151 115 P CA 1.436 64.461 63.100 -0.126 0.000 0.770 115 P CB 0.544 32.190 31.700 -0.089 0.000 0.786 116 E N -1.980 118.197 120.200 -0.038 0.000 2.539 116 E HA 0.145 4.491 4.350 -0.007 0.000 0.215 116 E C 0.356 177.096 176.600 0.233 0.000 0.965 116 E CA 0.236 56.698 56.400 0.103 0.000 1.019 116 E CB 0.023 29.817 29.700 0.158 0.000 1.059 116 E HN 0.275 nan 8.360 nan 0.000 0.496 117 N N -0.087 118.713 118.700 0.166 0.000 2.238 117 N HA 0.139 4.875 4.740 -0.007 0.000 0.235 117 N C -1.001 174.730 175.510 0.369 0.000 1.209 117 N CA -0.031 53.179 53.050 0.267 0.000 0.879 117 N CB 0.918 39.496 38.487 0.151 0.000 1.136 117 N HN -0.043 nan 8.380 nan 0.000 0.517 118 F N 0.576 120.498 119.950 -0.047 0.000 2.651 118 F HA 0.438 4.962 4.527 -0.006 0.000 0.329 118 F C -1.828 173.803 175.800 -0.281 0.000 1.186 118 F CA -0.859 57.180 58.000 0.065 0.000 1.046 118 F CB 0.950 40.034 39.000 0.140 0.000 1.296 118 F HN -0.253 nan 8.300 nan 0.000 0.497 119 F N 5.869 125.846 119.950 0.045 0.000 2.565 119 F HA 0.728 5.252 4.527 -0.005 0.000 0.313 119 F C -1.117 174.773 175.800 0.150 0.000 1.091 119 F CA -0.886 57.207 58.000 0.155 0.000 0.915 119 F CB 2.176 41.249 39.000 0.122 0.000 1.208 119 F HN 0.135 nan 8.300 nan 0.000 0.453 120 L N 4.144 125.621 121.223 0.423 0.000 2.381 120 L HA 0.579 4.915 4.340 -0.007 0.000 0.274 120 L C -0.721 176.294 176.870 0.242 0.000 0.988 120 L CA -0.547 54.495 54.840 0.337 0.000 0.824 120 L CB 1.903 44.106 42.059 0.242 0.000 1.263 120 L HN 0.530 nan 8.230 nan 0.000 0.410 121 L N 2.042 123.404 121.223 0.231 0.000 2.544 121 L HA 0.583 4.919 4.340 -0.007 0.000 0.256 121 L C 0.113 176.984 176.870 0.002 0.000 1.097 121 L CA -0.851 54.031 54.840 0.070 0.000 0.812 121 L CB 1.195 43.269 42.059 0.025 0.000 1.440 121 L HN 0.544 nan 8.230 nan 0.000 0.496 122 R N -0.190 120.243 120.500 -0.112 0.000 2.288 122 R HA 0.439 4.776 4.340 -0.007 0.000 0.326 122 R C -0.302 175.781 176.300 -0.363 0.000 0.959 122 R CA -0.323 55.646 56.100 -0.218 0.000 0.834 122 R CB 1.223 31.424 30.300 -0.166 0.000 1.157 122 R HN 0.767 nan 8.270 nan 0.000 0.470 123 G N 1.814 110.230 108.800 -0.639 0.000 2.562 123 G HA2 -0.025 3.931 3.960 -0.007 0.000 0.275 123 G HA3 -0.025 3.931 3.960 -0.007 0.000 0.275 123 G C 0.729 175.158 174.900 -0.786 0.000 1.196 123 G CA -0.691 43.746 45.100 -1.105 0.000 0.908 123 G HN 0.845 nan 8.290 nan 0.000 0.524 124 N N -0.542 117.634 118.700 -0.874 0.000 2.289 124 N HA -0.158 4.578 4.740 -0.007 0.000 0.184 124 N C 1.097 176.317 175.510 -0.484 0.000 1.016 124 N CA 1.112 53.727 53.050 -0.726 0.000 0.872 124 N CB -0.301 37.314 38.487 -1.453 0.000 0.973 124 N HN 0.624 nan 8.380 nan 0.000 0.433 125 H N 0.112 118.940 119.070 -0.403 0.000 2.547 125 H HA 0.152 4.704 4.556 -0.007 0.000 0.266 125 H C 0.005 175.181 175.328 -0.254 0.000 0.988 125 H CA 0.272 56.197 56.048 -0.205 0.000 1.147 125 H CB 0.399 30.063 29.762 -0.162 0.000 1.365 125 H HN 0.267 nan 8.280 nan 0.000 0.589 126 E N 0.885 120.888 120.200 -0.328 0.000 2.325 126 E HA 0.143 4.489 4.350 -0.007 0.000 0.295 126 E C -0.916 175.646 176.600 -0.064 0.000 1.461 126 E CA -0.097 56.006 56.400 -0.496 0.000 1.698 126 E CB -0.071 29.197 29.700 -0.719 0.000 1.496 126 E HN 0.195 nan 8.360 nan 0.000 0.474 127 C N -0.312 119.071 119.300 0.138 0.000 2.931 127 C HA 0.620 5.076 4.460 -0.007 0.000 0.370 127 C C 1.482 176.661 174.990 0.314 0.000 1.071 127 C CA -0.273 58.869 59.018 0.207 0.000 1.266 127 C CB 0.753 28.581 27.740 0.148 0.000 1.691 127 C HN 0.542 nan 8.230 nan 0.000 0.511 128 A N 3.164 126.150 122.820 0.277 0.000 2.070 128 A HA -0.009 4.307 4.320 -0.007 0.000 0.220 128 A C 2.038 179.857 177.584 0.391 0.000 1.159 128 A CA 2.257 54.510 52.037 0.360 0.000 0.656 128 A CB -0.379 18.677 19.000 0.093 0.000 0.800 128 A HN 1.037 nan 8.150 nan 0.000 0.453 129 S N -0.106 115.758 115.700 0.273 0.000 2.399 129 S HA -0.116 4.350 4.470 -0.007 0.000 0.231 129 S C 1.678 176.438 174.600 0.268 0.000 1.022 129 S CA 1.577 59.914 58.200 0.229 0.000 0.983 129 S CB -0.372 62.939 63.200 0.185 0.000 0.803 129 S HN 0.825 nan 8.310 nan 0.000 0.480 130 I N -2.033 118.736 120.570 0.331 0.000 4.139 130 I HA 0.243 4.409 4.170 -0.007 0.000 0.320 130 I C 1.481 177.913 176.117 0.526 0.000 1.290 130 I CA 0.124 61.677 61.300 0.422 0.000 1.253 130 I CB -0.589 37.623 38.000 0.352 0.000 1.122 130 I HN 0.088 nan 8.210 nan 0.000 0.421 131 N N 2.136 121.162 118.700 0.545 0.000 2.061 131 N HA -0.237 4.500 4.740 -0.007 0.000 0.193 131 N C 2.058 177.889 175.510 0.534 0.000 1.030 131 N CA 1.662 55.138 53.050 0.709 0.000 0.856 131 N CB -0.115 38.996 38.487 1.040 0.000 1.023 131 N HN 0.330 nan 8.380 nan 0.000 0.424 132 R N 0.721 121.439 120.500 0.363 0.000 2.091 132 R HA -0.123 4.214 4.340 -0.007 0.000 0.238 132 R C 2.031 178.350 176.300 0.032 0.000 1.136 132 R CA 1.238 57.291 56.100 -0.078 0.000 0.959 132 R CB -0.026 30.117 30.300 -0.263 0.000 0.856 132 R HN 0.232 nan 8.270 nan 0.000 0.437 133 I N -0.690 119.928 120.570 0.081 0.000 2.206 133 I HA -0.208 3.958 4.170 -0.007 0.000 0.239 133 I C 1.217 177.273 176.117 -0.102 0.000 1.078 133 I CA 1.366 62.611 61.300 -0.091 0.000 1.367 133 I CB -1.104 36.727 38.000 -0.282 0.000 1.078 133 I HN 0.144 nan 8.210 nan 0.000 0.413 134 Y N 1.521 121.952 120.300 0.219 0.000 2.547 134 Y HA 0.363 4.910 4.550 -0.006 0.000 0.325 134 Y C 1.589 177.600 175.900 0.185 0.000 1.165 134 Y CA 0.472 58.697 58.100 0.208 0.000 1.300 134 Y CB -0.395 38.241 38.460 0.294 0.000 1.126 134 Y HN 0.434 nan 8.280 nan 0.000 0.513 135 G N -0.997 107.953 108.800 0.251 0.000 2.179 135 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.220 135 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.220 135 G C 0.714 175.759 174.900 0.241 0.000 0.990 135 G CA 0.277 45.490 45.100 0.188 0.000 0.646 135 G HN 0.420 nan 8.290 nan 0.000 0.517 136 F N 0.530 120.572 119.950 0.153 0.000 2.220 136 F HA 0.259 4.782 4.527 -0.006 0.000 0.290 136 F C 2.233 178.070 175.800 0.063 0.000 1.080 136 F CA 1.329 59.413 58.000 0.140 0.000 1.318 136 F CB -0.527 38.622 39.000 0.248 0.000 1.063 136 F HN 0.196 nan 8.300 nan 0.000 0.498 137 Y N 1.352 121.437 120.300 -0.357 0.000 2.207 137 Y HA -0.207 4.339 4.550 -0.007 0.000 0.287 137 Y C 2.099 177.682 175.900 -0.528 0.000 1.156 137 Y CA 2.169 59.712 58.100 -0.930 0.000 1.182 137 Y CB -0.783 36.854 38.460 -1.371 0.000 0.979 137 Y HN 0.091 nan 8.280 nan 0.000 0.521 138 D N 0.267 120.434 120.400 -0.388 0.000 2.117 138 D HA -0.210 4.427 4.640 -0.007 0.000 0.197 138 D C 1.997 178.130 176.300 -0.279 0.000 0.987 138 D CA 1.659 55.447 54.000 -0.354 0.000 0.829 138 D CB -0.265 40.460 40.800 -0.125 0.000 0.961 138 D HN 0.620 nan 8.370 nan 0.000 0.460 139 E N 0.163 120.264 120.200 -0.165 0.000 2.058 139 E HA -0.179 4.167 4.350 -0.007 0.000 0.194 139 E C 2.232 178.763 176.600 -0.115 0.000 0.997 139 E CA 1.306 57.658 56.400 -0.079 0.000 0.801 139 E CB 0.076 29.808 29.700 0.053 0.000 0.746 139 E HN 0.200 nan 8.360 nan 0.000 0.450 140 C N 0.701 119.848 119.300 -0.256 0.000 2.413 140 C HA -0.120 4.336 4.460 -0.007 0.000 0.277 140 C C 2.628 177.548 174.990 -0.117 0.000 1.228 140 C CA 1.119 60.051 59.018 -0.144 0.000 1.731 140 C CB -0.895 26.703 27.740 -0.236 0.000 2.042 140 C HN 0.501 nan 8.230 nan 0.000 0.468 141 K N 0.747 120.932 120.400 -0.358 0.000 2.113 141 K HA -0.227 4.089 4.320 -0.007 0.000 0.208 141 K C 2.384 178.870 176.600 -0.190 0.000 1.047 141 K CA 1.571 57.653 56.287 -0.343 0.000 0.928 141 K CB -0.252 31.868 32.500 -0.632 0.000 0.716 141 K HN 0.473 nan 8.250 nan 0.000 0.446 142 R N 0.240 120.637 120.500 -0.172 0.000 2.062 142 R HA -0.066 4.270 4.340 -0.007 0.000 0.229 142 R C 2.038 178.273 176.300 -0.108 0.000 1.128 142 R CA 1.451 57.480 56.100 -0.119 0.000 0.960 142 R CB 0.044 30.286 30.300 -0.097 0.000 0.855 142 R HN 0.131 nan 8.270 nan 0.000 0.432 143 R N -1.927 118.520 120.500 -0.089 0.000 2.189 143 R HA 0.092 4.428 4.340 -0.007 0.000 0.203 143 R C 0.558 176.569 176.300 -0.482 0.000 1.012 143 R CA 0.815 56.779 56.100 -0.227 0.000 1.015 143 R CB 0.324 30.543 30.300 -0.135 0.000 0.938 143 R HN 0.238 nan 8.270 nan 0.000 0.472 144 Y N -0.499 119.774 120.300 -0.044 0.000 2.473 144 Y HA 0.247 4.794 4.550 -0.006 0.000 0.094 144 Y C -0.276 175.606 175.900 -0.031 0.000 0.933 144 Y CA -0.871 57.218 58.100 -0.019 0.000 1.798 144 Y CB 0.307 38.778 38.460 0.019 0.000 1.118 144 Y HN -0.028 nan 8.280 nan 0.000 0.223 145 N N -1.391 117.425 118.700 0.194 0.000 2.961 145 N HA 0.243 4.979 4.740 -0.007 0.000 0.245 145 N C -0.507 175.066 175.510 0.105 0.000 1.404 145 N CA -0.603 52.502 53.050 0.091 0.000 0.880 145 N CB 0.441 38.983 38.487 0.093 0.000 1.461 145 N HN 0.293 nan 8.380 nan 0.000 0.510 146 I N -0.461 120.170 120.570 0.102 0.000 2.163 146 I HA -0.270 3.896 4.170 -0.007 0.000 0.243 146 I C 2.241 178.542 176.117 0.307 0.000 1.085 146 I CA 1.441 62.882 61.300 0.234 0.000 1.347 146 I CB -0.263 37.885 38.000 0.246 0.000 1.044 146 I HN 0.677 nan 8.210 nan 0.000 0.408 147 K N 1.050 121.565 120.400 0.191 0.000 2.089 147 K HA -0.246 4.070 4.320 -0.007 0.000 0.210 147 K C 1.978 178.658 176.600 0.133 0.000 1.048 147 K CA 1.608 57.981 56.287 0.144 0.000 0.926 147 K CB -0.462 32.090 32.500 0.086 0.000 0.714 147 K HN 0.126 nan 8.250 nan 0.000 0.448 148 L N -0.308 121.002 121.223 0.146 0.000 2.046 148 L HA -0.082 4.254 4.340 -0.007 0.000 0.208 148 L C 1.987 179.008 176.870 0.250 0.000 1.077 148 L CA 1.872 56.783 54.840 0.119 0.000 0.747 148 L CB -0.768 41.350 42.059 0.098 0.000 0.896 148 L HN 0.499 nan 8.230 nan 0.000 0.432 149 W N 0.749 122.122 121.300 0.122 0.000 2.363 149 W HA -0.265 4.391 4.660 -0.006 0.000 0.296 149 W C 2.478 179.099 176.519 0.169 0.000 1.212 149 W CA 1.990 59.417 57.345 0.137 0.000 1.260 149 W CB -0.177 29.326 29.460 0.071 0.000 1.131 149 W HN 0.064 nan 8.180 nan 0.000 0.530 150 K N -0.144 120.277 120.400 0.034 0.000 2.280 150 K HA -0.105 4.211 4.320 -0.007 0.000 0.202 150 K C 1.826 178.296 176.600 -0.217 0.000 1.047 150 K CA 2.084 58.239 56.287 -0.219 0.000 0.942 150 K CB -0.524 31.980 32.500 0.005 0.000 0.739 150 K HN 0.146 nan 8.250 nan 0.000 0.457 151 T N -0.401 114.069 114.554 -0.141 0.000 2.976 151 T HA 0.064 4.410 4.350 -0.007 0.000 0.257 151 T C 1.262 175.773 174.700 -0.316 0.000 1.051 151 T CA 0.657 62.633 62.100 -0.207 0.000 1.141 151 T CB -0.260 68.474 68.868 -0.223 0.000 0.881 151 T HN 0.075 nan 8.240 nan 0.000 0.461 152 F N 2.327 122.072 119.950 -0.342 0.000 2.102 152 F HA -0.136 4.387 4.527 -0.007 0.000 0.298 152 F C 2.937 178.275 175.800 -0.770 0.000 1.105 152 F CA 1.578 59.238 58.000 -0.567 0.000 1.239 152 F CB -0.979 37.783 39.000 -0.396 0.000 0.991 152 F HN 0.197 nan 8.300 nan 0.000 0.474 153 T N -3.331 110.990 114.554 -0.388 0.000 3.051 153 T HA -0.129 4.217 4.350 -0.007 0.000 0.269 153 T C 1.220 175.825 174.700 -0.158 0.000 1.127 153 T CA 1.389 63.330 62.100 -0.264 0.000 1.107 153 T CB -0.370 68.265 68.868 -0.389 0.000 0.898 153 T HN 0.097 nan 8.240 nan 0.000 0.517 154 D N -0.175 120.112 120.400 -0.188 0.000 2.333 154 D HA 0.133 4.769 4.640 -0.007 0.000 0.208 154 D C 1.980 178.238 176.300 -0.069 0.000 0.984 154 D CA 0.095 54.031 54.000 -0.107 0.000 0.873 154 D CB -0.160 40.573 40.800 -0.112 0.000 0.935 154 D HN 0.522 nan 8.370 nan 0.000 0.521 155 C N -0.312 118.910 119.300 -0.130 0.000 2.524 155 C HA 0.030 4.486 4.460 -0.007 0.000 0.284 155 C C 2.353 177.423 174.990 0.133 0.000 1.346 155 C CA -0.035 58.968 59.018 -0.024 0.000 1.739 155 C CB -1.241 26.419 27.740 -0.133 0.000 2.119 155 C HN 0.088 nan 8.230 nan 0.000 0.501 156 F N 2.444 122.432 119.950 0.063 0.000 2.126 156 F HA -0.033 4.490 4.527 -0.007 0.000 0.299 156 F C 2.145 177.928 175.800 -0.029 0.000 1.096 156 F CA 1.398 59.406 58.000 0.015 0.000 1.255 156 F CB -1.539 37.495 39.000 0.056 0.000 0.997 156 F HN 0.273 nan 8.300 nan 0.000 0.479 157 N N -0.844 117.961 118.700 0.174 0.000 2.588 157 N HA -0.134 4.602 4.740 -0.007 0.000 0.190 157 N C 1.048 176.594 175.510 0.061 0.000 1.094 157 N CA 0.806 53.910 53.050 0.091 0.000 0.921 157 N CB -0.501 38.019 38.487 0.055 0.000 0.959 157 N HN 0.226 nan 8.380 nan 0.000 0.448 158 C N -0.029 119.309 119.300 0.064 0.000 3.125 158 C HA 0.385 4.841 4.460 -0.007 0.000 0.284 158 C C 0.857 175.824 174.990 -0.037 0.000 1.386 158 C CA -0.979 58.077 59.018 0.063 0.000 1.763 158 C CB -0.938 26.884 27.740 0.137 0.000 2.377 158 C HN 0.232 nan 8.230 nan 0.000 0.620 159 L N 2.298 123.417 121.223 -0.174 0.000 2.436 159 L HA 0.297 4.633 4.340 -0.007 0.000 0.265 159 L C -2.124 174.629 176.870 -0.195 0.000 1.168 159 L CA -1.255 53.324 54.840 -0.434 0.000 0.815 159 L CB 0.535 42.379 42.059 -0.360 0.000 1.109 159 L HN -0.076 nan 8.230 nan 0.000 0.462 160 P HA 0.068 nan 4.420 nan 0.000 0.275 160 P C 0.199 177.474 177.300 -0.042 0.000 1.228 160 P CA -0.263 62.823 63.100 -0.025 0.000 0.786 160 P CB 0.716 32.452 31.700 0.059 0.000 0.927 161 I N 0.285 120.841 120.570 -0.023 0.000 3.081 161 I HA 0.251 4.417 4.170 -0.007 0.000 0.274 161 I C 1.029 177.110 176.117 -0.061 0.000 1.178 161 I CA 0.576 61.857 61.300 -0.031 0.000 1.460 161 I CB -1.115 36.886 38.000 0.001 0.000 1.137 161 I HN 0.306 nan 8.210 nan 0.000 0.443 162 A N 0.296 123.065 122.820 -0.084 0.000 2.606 162 A HA 0.864 5.180 4.320 -0.007 0.000 0.293 162 A C -1.393 176.066 177.584 -0.209 0.000 1.082 162 A CA -0.131 51.779 52.037 -0.212 0.000 0.685 162 A CB 1.560 20.376 19.000 -0.307 0.000 1.284 162 A HN 0.120 nan 8.150 nan 0.000 0.408 163 A N 0.499 123.133 122.820 -0.311 0.000 2.449 163 A HA 0.774 5.090 4.320 -0.007 0.000 0.302 163 A C -1.133 176.297 177.584 -0.255 0.000 1.048 163 A CA -0.343 51.556 52.037 -0.231 0.000 0.708 163 A CB 0.860 19.751 19.000 -0.181 0.000 1.274 163 A HN 0.840 nan 8.150 nan 0.000 0.410 164 I N 2.807 123.291 120.570 -0.143 0.000 2.428 164 I HA 0.233 4.399 4.170 -0.007 0.000 0.279 164 I C -0.593 175.489 176.117 -0.058 0.000 1.040 164 I CA -0.733 60.533 61.300 -0.056 0.000 1.171 164 I CB 1.582 39.603 38.000 0.035 0.000 1.312 164 I HN 0.315 nan 8.210 nan 0.000 0.470 165 V N 5.868 125.747 119.914 -0.058 0.000 2.470 165 V HA 0.040 4.156 4.120 -0.007 0.000 0.276 165 V C 0.625 176.699 176.094 -0.033 0.000 1.040 165 V CA 0.157 62.419 62.300 -0.063 0.000 1.008 165 V CB 0.391 32.174 31.823 -0.066 0.000 0.990 165 V HN 0.802 nan 8.190 nan 0.000 0.477 166 D N 3.417 123.794 120.400 -0.039 0.000 2.882 166 D HA -0.225 4.411 4.640 -0.007 0.000 0.229 166 D C 0.991 177.284 176.300 -0.011 0.000 1.167 166 D CA 1.358 55.342 54.000 -0.026 0.000 0.759 166 D CB -0.843 39.941 40.800 -0.026 0.000 1.088 166 D HN 1.027 nan 8.370 nan 0.000 0.425 167 E N -2.559 117.640 120.200 -0.003 0.000 3.547 167 E HA -0.342 4.005 4.350 -0.007 0.000 0.300 167 E C 1.258 177.869 176.600 0.017 0.000 0.857 167 E CA 1.344 57.750 56.400 0.010 0.000 1.039 167 E CB -0.244 29.456 29.700 0.000 0.000 1.524 167 E HN 0.298 nan 8.360 nan 0.000 0.457 168 K N -0.496 119.917 120.400 0.022 0.000 2.362 168 K HA 0.288 4.604 4.320 -0.007 0.000 0.203 168 K C 0.924 177.564 176.600 0.067 0.000 1.198 168 K CA 0.366 56.670 56.287 0.029 0.000 0.908 168 K CB 0.672 33.180 32.500 0.013 0.000 1.236 168 K HN 0.103 nan 8.250 nan 0.000 0.487 169 I N 1.898 122.507 120.570 0.065 0.000 2.331 169 I HA 0.196 4.362 4.170 -0.007 0.000 0.292 169 I C -0.527 175.676 176.117 0.143 0.000 0.998 169 I CA -0.858 60.502 61.300 0.099 0.000 1.267 169 I CB 0.727 38.757 38.000 0.050 0.000 1.386 169 I HN -0.122 nan 8.210 nan 0.000 0.476 170 F N 6.936 126.916 119.950 0.051 0.000 2.427 170 F HA 0.536 5.059 4.527 -0.007 0.000 0.346 170 F C -0.518 175.314 175.800 0.053 0.000 1.120 170 F CA -0.422 57.614 58.000 0.060 0.000 1.033 170 F CB 0.799 39.876 39.000 0.127 0.000 1.126 170 F HN 0.390 nan 8.300 nan 0.000 0.462 171 C N 5.198 124.156 119.300 -0.571 0.000 2.455 171 C HA 0.822 5.278 4.460 -0.007 0.000 0.320 171 C C -0.486 174.219 174.990 -0.474 0.000 1.226 171 C CA -0.997 57.809 59.018 -0.353 0.000 1.569 171 C CB -0.040 27.583 27.740 -0.195 0.000 2.200 171 C HN 1.125 nan 8.230 nan 0.000 0.491 172 C N 1.258 120.431 119.300 -0.211 0.000 3.306 172 C HA 0.539 4.995 4.460 -0.007 0.000 0.335 172 C C 1.051 176.020 174.990 -0.034 0.000 1.382 172 C CA -0.495 58.448 59.018 -0.124 0.000 1.254 172 C CB 0.375 28.064 27.740 -0.085 0.000 1.555 172 C HN 1.036 nan 8.230 nan 0.000 0.463 173 H N 0.873 119.864 119.070 -0.132 0.000 2.299 173 H HA 0.168 4.720 4.556 -0.007 0.000 0.302 173 H C 1.724 176.959 175.328 -0.155 0.000 1.078 173 H CA 3.294 59.242 56.048 -0.168 0.000 1.323 173 H CB -0.165 29.436 29.762 -0.269 0.000 1.381 173 H HN 0.917 nan 8.280 nan 0.000 0.498 174 G N -1.679 106.992 108.800 -0.214 0.000 2.695 174 G HA2 0.439 4.395 3.960 -0.007 0.000 0.219 174 G HA3 0.439 4.395 3.960 -0.007 0.000 0.219 174 G C 0.492 175.433 174.900 0.069 0.000 1.295 174 G CA 0.444 45.399 45.100 -0.243 0.000 0.882 174 G HN 0.811 nan 8.290 nan 0.000 0.570 175 G N -1.342 107.573 108.800 0.192 0.000 2.392 175 G HA2 0.383 4.339 3.960 -0.007 0.000 0.260 175 G HA3 0.383 4.339 3.960 -0.007 0.000 0.260 175 G C -1.149 173.881 174.900 0.216 0.000 1.226 175 G CA -0.680 44.622 45.100 0.337 0.000 0.913 175 G HN 0.400 nan 8.290 nan 0.000 0.483 176 L N 0.264 121.492 121.223 0.008 0.000 2.479 176 L HA 0.716 5.052 4.340 -0.007 0.000 0.249 176 L C 0.694 177.709 176.870 0.241 0.000 1.178 176 L CA -0.533 54.209 54.840 -0.163 0.000 0.811 176 L CB 1.450 43.115 42.059 -0.657 0.000 1.187 176 L HN 0.546 nan 8.230 nan 0.000 0.480 177 S N -1.202 114.532 115.700 0.056 0.000 2.541 177 S HA 0.461 4.927 4.470 -0.007 0.000 0.280 177 S C -2.215 172.091 174.600 -0.490 0.000 1.112 177 S CA -1.289 56.781 58.200 -0.217 0.000 0.925 177 S CB 1.841 64.979 63.200 -0.103 0.000 1.067 177 S HN 0.269 nan 8.310 nan 0.000 0.479 178 P HA -0.047 nan 4.420 nan 0.000 0.220 178 P C 0.137 177.200 177.300 -0.395 0.000 1.144 178 P CA 1.130 63.639 63.100 -0.984 0.000 0.800 178 P CB 0.102 30.959 31.700 -1.405 0.000 0.772 179 D N -1.833 118.392 120.400 -0.291 0.000 2.367 179 D HA 0.035 4.671 4.640 -0.007 0.000 0.207 179 D C 0.620 176.894 176.300 -0.044 0.000 1.034 179 D CA 0.102 54.024 54.000 -0.129 0.000 0.861 179 D CB -0.167 40.577 40.800 -0.094 0.000 0.943 179 D HN 0.118 nan 8.370 nan 0.000 0.515 180 L N 1.913 123.113 121.223 -0.038 0.000 2.404 180 L HA 0.130 4.466 4.340 -0.007 0.000 0.277 180 L C 0.832 177.779 176.870 0.128 0.000 1.184 180 L CA 0.505 55.365 54.840 0.034 0.000 1.013 180 L CB 0.095 42.147 42.059 -0.011 0.000 1.318 180 L HN -0.179 nan 8.230 nan 0.000 0.435 181 Q N 0.989 120.870 119.800 0.136 0.000 2.471 181 Q HA 0.227 4.563 4.340 -0.007 0.000 0.241 181 Q C 0.267 176.407 176.000 0.232 0.000 0.886 181 Q CA 0.123 56.043 55.803 0.195 0.000 0.953 181 Q CB 0.660 29.464 28.738 0.110 0.000 1.108 181 Q HN 0.639 nan 8.270 nan 0.000 0.575 182 S N 0.197 115.991 115.700 0.158 0.000 2.437 182 S HA 0.228 4.694 4.470 -0.007 0.000 0.305 182 S C 0.797 175.473 174.600 0.127 0.000 1.109 182 S CA -0.444 57.845 58.200 0.148 0.000 1.099 182 S CB 0.672 63.926 63.200 0.090 0.000 1.004 182 S HN 0.154 nan 8.310 nan 0.000 0.475 183 M N 3.149 122.826 119.600 0.129 0.000 2.629 183 M HA 0.007 4.483 4.480 -0.007 0.000 0.257 183 M C 1.379 177.730 176.300 0.086 0.000 1.071 183 M CA 1.015 56.364 55.300 0.081 0.000 1.077 183 M CB -0.800 31.839 32.600 0.065 0.000 1.423 183 M HN 0.681 nan 8.290 nan 0.000 0.508 184 E N -0.189 120.059 120.200 0.079 0.000 2.250 184 E HA -0.065 4.281 4.350 -0.007 0.000 0.192 184 E C 1.831 178.469 176.600 0.062 0.000 0.986 184 E CA 0.430 56.868 56.400 0.064 0.000 0.849 184 E CB -0.013 29.719 29.700 0.054 0.000 0.797 184 E HN 0.611 nan 8.360 nan 0.000 0.482 185 Q N 0.245 120.085 119.800 0.066 0.000 2.234 185 Q HA -0.123 4.214 4.340 -0.007 0.000 0.206 185 Q C 2.216 178.253 176.000 0.062 0.000 0.980 185 Q CA 0.963 56.801 55.803 0.059 0.000 0.869 185 Q CB -0.104 28.668 28.738 0.057 0.000 0.912 185 Q HN 0.340 nan 8.270 nan 0.000 0.436 186 I N 0.310 120.925 120.570 0.076 0.000 2.233 186 I HA -0.228 3.939 4.170 -0.007 0.000 0.243 186 I C 2.267 178.423 176.117 0.064 0.000 1.093 186 I CA 1.016 62.364 61.300 0.079 0.000 1.380 186 I CB -0.232 37.832 38.000 0.108 0.000 1.067 186 I HN 0.116 nan 8.210 nan 0.000 0.413 187 R N 0.710 121.247 120.500 0.063 0.000 2.189 187 R HA -0.082 4.254 4.340 -0.007 0.000 0.223 187 R C 2.186 178.515 176.300 0.048 0.000 1.092 187 R CA 0.817 56.950 56.100 0.054 0.000 0.989 187 R CB -0.220 30.111 30.300 0.052 0.000 0.876 187 R HN 0.385 nan 8.270 nan 0.000 0.457 188 R N 0.413 120.941 120.500 0.047 0.000 2.276 188 R HA 0.111 4.447 4.340 -0.007 0.000 0.203 188 R C 0.515 176.839 176.300 0.040 0.000 1.017 188 R CA 0.241 56.366 56.100 0.041 0.000 1.010 188 R CB 0.009 30.332 30.300 0.038 0.000 0.900 188 R HN 0.126 nan 8.270 nan 0.000 0.469 189 I N 2.395 122.990 120.570 0.043 0.000 2.662 189 I HA -0.065 4.101 4.170 -0.007 0.000 0.285 189 I C 0.382 176.523 176.117 0.041 0.000 1.161 189 I CA 0.365 61.690 61.300 0.042 0.000 1.415 189 I CB 0.421 38.448 38.000 0.044 0.000 1.385 189 I HN -0.059 nan 8.210 nan 0.000 0.552 190 M N 7.110 126.732 119.600 0.037 0.000 2.188 190 M HA 0.387 4.863 4.480 -0.007 0.000 0.357 190 M C -0.023 176.300 176.300 0.038 0.000 1.204 190 M CA -0.016 55.306 55.300 0.037 0.000 1.095 190 M CB 1.082 33.701 32.600 0.032 0.000 1.604 190 M HN 0.495 nan 8.290 nan 0.000 0.464 191 R N 2.162 122.687 120.500 0.042 0.000 2.732 191 R HA 0.675 5.011 4.340 -0.007 0.000 0.278 191 R C -2.182 174.143 176.300 0.041 0.000 0.976 191 R CA -1.532 54.594 56.100 0.044 0.000 0.963 191 R CB 0.833 31.165 30.300 0.053 0.000 1.150 191 R HN 0.404 nan 8.270 nan 0.000 0.478 192 P HA 0.220 nan 4.420 nan 0.000 0.277 192 P C -0.884 176.437 177.300 0.034 0.000 1.240 192 P CA -0.404 62.718 63.100 0.038 0.000 0.798 192 P CB 1.232 32.950 31.700 0.031 0.000 0.979 193 T N -0.405 114.172 114.554 0.038 0.000 2.932 193 T HA 0.318 4.664 4.350 -0.007 0.000 0.318 193 T C -1.377 173.351 174.700 0.046 0.000 1.265 193 T CA -0.620 61.503 62.100 0.038 0.000 1.036 193 T CB 1.185 70.076 68.868 0.038 0.000 1.209 193 T HN 0.358 nan 8.240 nan 0.000 0.484 194 D N 1.184 121.612 120.400 0.046 0.000 2.358 194 D HA 0.429 5.065 4.640 -0.007 0.000 0.244 194 D C -0.243 176.098 176.300 0.068 0.000 1.163 194 D CA -0.124 53.911 54.000 0.059 0.000 0.945 194 D CB 1.060 41.892 40.800 0.053 0.000 1.152 194 D HN 0.328 nan 8.370 nan 0.000 0.451 195 V N 3.773 123.741 119.914 0.091 0.000 2.368 195 V HA 0.294 4.410 4.120 -0.007 0.000 0.266 195 V C -1.707 174.451 176.094 0.107 0.000 1.045 195 V CA -1.190 61.179 62.300 0.115 0.000 0.899 195 V CB 0.657 32.578 31.823 0.164 0.000 1.006 195 V HN 0.605 nan 8.190 nan 0.000 0.470 196 P HA 0.189 nan 4.420 nan 0.000 0.275 196 P C 0.474 177.775 177.300 0.002 0.000 1.270 196 P CA -0.308 62.815 63.100 0.039 0.000 0.791 196 P CB 0.827 32.548 31.700 0.034 0.000 1.089 197 D N -1.399 118.977 120.400 -0.040 0.000 2.216 197 D HA 0.006 4.642 4.640 -0.007 0.000 0.208 197 D C 0.682 176.910 176.300 -0.120 0.000 0.960 197 D CA 1.169 55.100 54.000 -0.114 0.000 0.861 197 D CB 0.470 41.210 40.800 -0.101 0.000 0.985 197 D HN 0.450 nan 8.370 nan 0.000 0.493 198 Q N -0.654 119.114 119.800 -0.054 0.000 2.962 198 Q HA 0.537 4.873 4.340 -0.007 0.000 0.282 198 Q C 0.139 176.153 176.000 0.023 0.000 1.058 198 Q CA -0.871 54.917 55.803 -0.025 0.000 0.854 198 Q CB 2.434 31.161 28.738 -0.018 0.000 1.441 198 Q HN 0.124 nan 8.270 nan 0.000 0.497 199 G N -0.122 108.709 108.800 0.052 0.000 2.796 199 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.571 199 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.571 199 G C -0.057 174.876 174.900 0.055 0.000 1.370 199 G CA -0.123 45.004 45.100 0.044 0.000 0.856 199 G HN 0.534 nan 8.290 nan 0.000 0.538 200 L N 0.081 121.326 121.223 0.036 0.000 1.971 200 L HA 0.011 4.347 4.340 -0.007 0.000 0.215 200 L C 2.768 179.681 176.870 0.072 0.000 1.072 200 L CA 3.229 58.093 54.840 0.039 0.000 0.758 200 L CB -0.958 41.120 42.059 0.032 0.000 0.889 200 L HN 1.152 nan 8.230 nan 0.000 0.433 201 L N -0.296 120.970 121.223 0.071 0.000 1.990 201 L HA -0.278 4.058 4.340 -0.007 0.000 0.213 201 L C 2.777 179.720 176.870 0.122 0.000 1.072 201 L CA 2.223 57.112 54.840 0.083 0.000 0.755 201 L CB -1.440 40.661 42.059 0.069 0.000 0.889 201 L HN 0.688 nan 8.230 nan 0.000 0.432 202 C N 0.293 119.677 119.300 0.140 0.000 2.367 202 C HA -0.251 4.205 4.460 -0.007 0.000 0.276 202 C C 2.554 177.725 174.990 0.301 0.000 1.195 202 C CA 1.587 60.744 59.018 0.231 0.000 1.756 202 C CB -1.269 26.540 27.740 0.115 0.000 2.046 202 C HN 0.701 nan 8.230 nan 0.000 0.453 203 D N 0.449 120.980 120.400 0.219 0.000 2.158 203 D HA -0.136 4.500 4.640 -0.007 0.000 0.197 203 D C 2.036 178.473 176.300 0.229 0.000 0.995 203 D CA 1.346 55.499 54.000 0.255 0.000 0.846 203 D CB -0.622 40.300 40.800 0.204 0.000 0.941 203 D HN 0.570 nan 8.370 nan 0.000 0.456 204 L N -0.346 120.975 121.223 0.162 0.000 2.261 204 L HA -0.166 4.170 4.340 -0.007 0.000 0.216 204 L C 1.693 178.600 176.870 0.062 0.000 1.114 204 L CA 0.526 55.440 54.840 0.124 0.000 0.777 204 L CB 0.015 42.136 42.059 0.103 0.000 0.910 204 L HN 0.035 nan 8.230 nan 0.000 0.440 205 L N -3.554 117.691 121.223 0.037 0.000 2.701 205 L HA 0.083 4.419 4.340 -0.007 0.000 0.238 205 L C 1.207 177.793 176.870 -0.474 0.000 1.106 205 L CA 0.727 55.465 54.840 -0.171 0.000 0.898 205 L CB 0.109 42.038 42.059 -0.216 0.000 1.188 205 L HN 0.152 nan 8.230 nan 0.000 0.508 206 W N -1.131 120.087 121.300 -0.137 0.000 3.063 206 W HA 0.245 4.901 4.660 -0.007 0.000 0.246 206 W C 1.557 178.125 176.519 0.083 0.000 1.145 206 W CA 0.325 57.627 57.345 -0.072 0.000 1.510 206 W CB -0.041 29.447 29.460 0.047 0.000 0.904 206 W HN -0.083 nan 8.180 nan 0.000 0.679 207 S N 1.471 117.374 115.700 0.338 0.000 2.563 207 S HA 0.111 4.577 4.470 -0.007 0.000 0.269 207 S C -0.314 174.403 174.600 0.195 0.000 1.364 207 S CA -0.017 58.392 58.200 0.349 0.000 1.010 207 S CB 0.763 64.285 63.200 0.537 0.000 0.877 207 S HN 0.016 nan 8.310 nan 0.000 0.549 208 D N 0.974 121.316 120.400 -0.096 0.000 2.645 208 D HA 0.546 5.182 4.640 -0.007 0.000 0.228 208 D C -2.971 172.622 176.300 -1.179 0.000 1.148 208 D CA -1.533 52.230 54.000 -0.396 0.000 0.860 208 D CB 1.989 42.654 40.800 -0.225 0.000 1.548 208 D HN 0.271 nan 8.370 nan 0.000 0.460 209 P HA 0.282 nan 4.420 nan 0.000 0.277 209 P C -0.886 175.874 177.300 -0.900 0.000 1.240 209 P CA -0.148 62.117 63.100 -1.391 0.000 0.798 209 P CB 0.828 31.621 31.700 -1.512 0.000 0.979 210 D N 0.873 120.894 120.400 -0.633 0.000 2.764 210 D HA 0.108 4.744 4.640 -0.007 0.000 0.227 210 D C 0.536 176.915 176.300 0.132 0.000 1.347 210 D CA -0.447 53.427 54.000 -0.210 0.000 0.953 210 D CB 1.296 42.005 40.800 -0.151 0.000 1.476 210 D HN 0.059 nan 8.370 nan 0.000 0.585 211 K N 1.443 121.988 120.400 0.242 0.000 2.032 211 K HA -0.132 4.184 4.320 -0.007 0.000 0.209 211 K C 0.574 177.248 176.600 0.123 0.000 1.048 211 K CA 1.325 57.774 56.287 0.271 0.000 0.927 211 K CB 0.201 32.805 32.500 0.173 0.000 0.712 211 K HN 0.350 nan 8.250 nan 0.000 0.441 212 D N 0.272 120.713 120.400 0.069 0.000 2.347 212 D HA -0.023 4.613 4.640 -0.007 0.000 0.215 212 D C 0.260 176.582 176.300 0.036 0.000 0.976 212 D CA 0.420 54.443 54.000 0.039 0.000 0.884 212 D CB 0.070 40.883 40.800 0.022 0.000 0.915 212 D HN -0.105 nan 8.370 nan 0.000 0.526 213 V N 1.003 120.942 119.914 0.043 0.000 2.607 213 V HA 0.158 4.274 4.120 -0.007 0.000 0.289 213 V C 0.149 176.264 176.094 0.035 0.000 1.053 213 V CA -0.338 61.983 62.300 0.035 0.000 0.996 213 V CB 1.562 33.398 31.823 0.021 0.000 0.995 213 V HN -0.038 nan 8.190 nan 0.000 0.476 214 Q N 3.011 122.826 119.800 0.025 0.000 2.381 214 Q HA 0.588 4.924 4.340 -0.007 0.000 0.263 214 Q C 0.582 176.581 176.000 -0.002 0.000 1.030 214 Q CA 0.325 56.133 55.803 0.008 0.000 0.772 214 Q CB 1.724 30.470 28.738 0.012 0.000 1.232 214 Q HN 1.098 nan 8.270 nan 0.000 0.476 215 G N 2.088 110.848 108.800 -0.066 0.000 2.754 215 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.241 215 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.241 215 G C -1.497 173.251 174.900 -0.253 0.000 1.281 215 G CA -0.642 44.381 45.100 -0.128 0.000 0.971 215 G HN 0.546 nan 8.290 nan 0.000 0.569 216 W N 1.979 123.321 121.300 0.070 0.000 2.393 216 W HA 0.622 5.278 4.660 -0.008 0.000 0.315 216 W C 0.556 177.158 176.519 0.139 0.000 1.009 216 W CA 0.002 57.397 57.345 0.084 0.000 1.313 216 W CB 1.744 31.168 29.460 -0.061 0.000 1.269 216 W HN 0.877 nan 8.180 nan 0.000 0.420 217 G N 1.524 110.540 108.800 0.361 0.000 2.552 217 G HA2 0.481 4.437 3.960 -0.007 0.000 0.324 217 G HA3 0.481 4.437 3.960 -0.007 0.000 0.324 217 G C -0.774 174.304 174.900 0.298 0.000 1.217 217 G CA -0.793 44.467 45.100 0.267 0.000 0.989 217 G HN 0.382 nan 8.290 nan 0.000 0.490 218 E N 0.321 120.624 120.200 0.171 0.000 2.392 218 E HA 0.014 4.360 4.350 -0.007 0.000 0.264 218 E C -0.217 176.413 176.600 0.051 0.000 1.024 218 E CA -0.183 56.266 56.400 0.082 0.000 0.903 218 E CB 0.787 30.505 29.700 0.031 0.000 0.963 218 E HN 0.333 nan 8.360 nan 0.000 0.432 219 N N 2.155 120.854 118.700 -0.001 0.000 2.434 219 N HA -0.007 4.729 4.740 -0.007 0.000 0.272 219 N C -0.158 175.346 175.510 -0.011 0.000 1.040 219 N CA -0.048 53.006 53.050 0.008 0.000 0.956 219 N CB 1.372 39.876 38.487 0.028 0.000 1.108 219 N HN 0.409 nan 8.380 nan 0.000 0.481 220 D N 2.162 122.562 120.400 -0.001 0.000 2.354 220 D HA -0.048 4.588 4.640 -0.007 0.000 0.216 220 D C 1.398 177.704 176.300 0.010 0.000 0.970 220 D CA 1.069 55.068 54.000 -0.001 0.000 0.905 220 D CB 0.375 41.173 40.800 -0.003 0.000 0.903 220 D HN 0.502 nan 8.370 nan 0.000 0.508 221 R N -1.218 119.300 120.500 0.029 0.000 2.235 221 R HA 0.108 4.444 4.340 -0.007 0.000 0.213 221 R C 1.591 177.880 176.300 -0.018 0.000 1.059 221 R CA 0.768 56.904 56.100 0.061 0.000 0.997 221 R CB 0.195 30.608 30.300 0.189 0.000 0.884 221 R HN 0.201 nan 8.270 nan 0.000 0.462 222 G N 0.642 109.400 108.800 -0.069 0.000 2.157 222 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.248 222 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.248 222 G C -0.211 174.556 174.900 -0.222 0.000 0.979 222 G CA 0.155 45.183 45.100 -0.120 0.000 0.650 222 G HN 0.328 nan 8.290 nan 0.000 0.529 223 V N -1.422 118.328 119.914 -0.274 0.000 3.012 223 V HA 0.846 4.962 4.120 -0.007 0.000 0.307 223 V C 0.538 176.446 176.094 -0.310 0.000 1.166 223 V CA 1.062 63.107 62.300 -0.424 0.000 0.974 223 V CB 1.442 32.766 31.823 -0.832 0.000 1.040 223 V HN 2.310 nan 8.190 nan 0.000 0.428 224 S N 3.513 118.999 115.700 -0.357 0.000 3.307 224 S HA -0.142 4.324 4.470 -0.007 0.000 0.634 224 S C -0.591 173.757 174.600 -0.420 0.000 2.711 224 S CA 1.409 59.454 58.200 -0.258 0.000 2.940 224 S CB -1.107 62.173 63.200 0.133 0.000 0.331 224 S HN 1.564 nan 8.310 nan 0.000 1.766 225 F N 0.463 120.494 119.950 0.135 0.000 2.712 225 F HA 0.719 5.243 4.527 -0.005 0.000 0.367 225 F C 0.846 176.777 175.800 0.220 0.000 1.132 225 F CA 0.173 58.295 58.000 0.203 0.000 1.066 225 F CB 1.170 40.357 39.000 0.312 0.000 1.416 225 F HN 0.736 nan 8.300 nan 0.000 0.515 226 T N -0.757 114.056 114.554 0.433 0.000 2.887 226 T HA 0.760 5.106 4.350 -0.007 0.000 0.288 226 T C -1.008 173.772 174.700 0.133 0.000 1.021 226 T CA -0.681 61.479 62.100 0.100 0.000 1.000 226 T CB 1.345 70.193 68.868 -0.032 0.000 1.034 226 T HN 0.476 nan 8.240 nan 0.000 0.467 227 F N -0.483 119.435 119.950 -0.054 0.000 2.579 227 F HA 0.933 5.457 4.527 -0.005 0.000 0.324 227 F C 0.308 175.982 175.800 -0.211 0.000 1.058 227 F CA -1.281 56.449 58.000 -0.450 0.000 0.944 227 F CB 1.095 39.543 39.000 -0.921 0.000 1.245 227 F HN 0.897 nan 8.300 nan 0.000 0.477 228 G N -0.436 108.413 108.800 0.081 0.000 2.601 228 G HA2 0.503 4.459 3.960 -0.007 0.000 0.317 228 G HA3 0.503 4.459 3.960 -0.007 0.000 0.317 228 G C 0.308 175.395 174.900 0.312 0.000 1.246 228 G CA -0.707 44.529 45.100 0.227 0.000 1.012 228 G HN 1.053 nan 8.290 nan 0.000 0.494 229 A N -0.830 122.090 122.820 0.167 0.000 2.067 229 A HA 0.045 4.361 4.320 -0.007 0.000 0.219 229 A C 2.011 179.567 177.584 -0.046 0.000 1.158 229 A CA 2.032 54.017 52.037 -0.087 0.000 0.661 229 A CB -0.349 18.429 19.000 -0.369 0.000 0.801 229 A HN 0.629 nan 8.150 nan 0.000 0.452 230 E N 0.013 120.192 120.200 -0.036 0.000 2.047 230 E HA -0.099 4.247 4.350 -0.007 0.000 0.191 230 E C 1.807 178.376 176.600 -0.051 0.000 0.987 230 E CA 1.260 57.631 56.400 -0.048 0.000 0.799 230 E CB -0.767 28.902 29.700 -0.051 0.000 0.752 230 E HN 0.318 nan 8.360 nan 0.000 0.449 231 V N 1.046 120.898 119.914 -0.103 0.000 2.332 231 V HA -0.264 3.852 4.120 -0.007 0.000 0.248 231 V C 2.276 178.308 176.094 -0.103 0.000 1.055 231 V CA 1.507 63.701 62.300 -0.178 0.000 1.038 231 V CB -0.728 30.802 31.823 -0.489 0.000 0.651 231 V HN 0.127 nan 8.190 nan 0.000 0.450 232 V N 0.509 120.381 119.914 -0.070 0.000 2.233 232 V HA -0.302 3.814 4.120 -0.007 0.000 0.247 232 V C 2.783 178.932 176.094 0.091 0.000 1.050 232 V CA 2.376 64.678 62.300 0.003 0.000 1.010 232 V CB -1.286 30.598 31.823 0.103 0.000 0.637 232 V HN 0.565 nan 8.190 nan 0.000 0.444 233 A N -0.355 122.496 122.820 0.052 0.000 1.877 233 A HA -0.255 4.062 4.320 -0.007 0.000 0.216 233 A C 2.239 179.873 177.584 0.084 0.000 1.186 233 A CA 2.106 54.178 52.037 0.058 0.000 0.620 233 A CB -0.512 18.491 19.000 0.005 0.000 0.822 233 A HN 0.569 nan 8.150 nan 0.000 0.443 234 K N -1.871 118.564 120.400 0.060 0.000 2.280 234 K HA -0.063 4.253 4.320 -0.007 0.000 0.202 234 K C 1.554 178.238 176.600 0.140 0.000 1.047 234 K CA 1.345 57.669 56.287 0.063 0.000 0.942 234 K CB -0.210 32.310 32.500 0.034 0.000 0.739 234 K HN 0.582 nan 8.250 nan 0.000 0.457 235 F N 0.751 120.710 119.950 0.015 0.000 2.220 235 F HA 0.070 4.595 4.527 -0.003 0.000 0.290 235 F C 1.509 177.366 175.800 0.096 0.000 1.080 235 F CA 0.624 58.655 58.000 0.052 0.000 1.318 235 F CB 0.000 38.971 39.000 -0.049 0.000 1.063 235 F HN -0.189 nan 8.300 nan 0.000 0.498 236 L N -0.193 121.092 121.223 0.103 0.000 2.261 236 L HA -0.239 4.097 4.340 -0.007 0.000 0.216 236 L C 2.358 179.205 176.870 -0.038 0.000 1.114 236 L CA 1.239 56.081 54.840 0.003 0.000 0.777 236 L CB -0.812 41.304 42.059 0.095 0.000 0.910 236 L HN 0.340 nan 8.230 nan 0.000 0.440 237 H N 0.058 119.077 119.070 -0.086 0.000 2.520 237 H HA -0.049 4.504 4.556 -0.007 0.000 0.279 237 H C 2.061 177.291 175.328 -0.162 0.000 0.990 237 H CA 0.787 56.779 56.048 -0.094 0.000 1.288 237 H CB 0.604 30.330 29.762 -0.060 0.000 1.446 237 H HN 0.230 nan 8.280 nan 0.000 0.538 238 K N -0.168 120.151 120.400 -0.134 0.000 2.366 238 K HA -0.065 4.251 4.320 -0.007 0.000 0.198 238 K C 0.360 176.565 176.600 -0.658 0.000 1.044 238 K CA 0.785 56.855 56.287 -0.363 0.000 0.973 238 K CB 0.252 32.499 32.500 -0.421 0.000 0.767 238 K HN 0.411 nan 8.250 nan 0.000 0.475 239 H N -0.618 118.255 119.070 -0.329 0.000 3.078 239 H HA 0.028 4.581 4.556 -0.005 0.000 0.263 239 H C -0.642 174.545 175.328 -0.234 0.000 1.177 239 H CA -0.016 55.842 56.048 -0.317 0.000 1.128 239 H CB 0.587 30.046 29.762 -0.504 0.000 1.623 239 H HN 0.245 nan 8.280 nan 0.000 0.592 240 D N 1.488 121.795 120.400 -0.156 0.000 2.737 240 D HA -0.173 4.463 4.640 -0.007 0.000 0.238 240 D C -0.801 175.450 176.300 -0.082 0.000 1.157 240 D CA 0.381 54.295 54.000 -0.143 0.000 0.694 240 D CB -1.353 39.373 40.800 -0.123 0.000 1.021 240 D HN 0.377 nan 8.370 nan 0.000 0.420 241 L N 0.413 121.592 121.223 -0.074 0.000 2.333 241 L HA 0.519 4.855 4.340 -0.007 0.000 0.269 241 L C 1.047 177.923 176.870 0.010 0.000 1.010 241 L CA -0.926 53.905 54.840 -0.014 0.000 0.818 241 L CB 1.659 43.720 42.059 0.004 0.000 1.306 241 L HN -0.195 nan 8.230 nan 0.000 0.430 242 D N 0.656 121.081 120.400 0.041 0.000 2.441 242 D HA 0.308 4.944 4.640 -0.007 0.000 0.210 242 D C -0.724 175.631 176.300 0.093 0.000 1.102 242 D CA 0.259 54.289 54.000 0.050 0.000 0.840 242 D CB 0.983 41.802 40.800 0.031 0.000 0.990 242 D HN 0.030 nan 8.370 nan 0.000 0.505 243 L N 0.312 121.610 121.223 0.125 0.000 2.556 243 L HA 0.493 4.829 4.340 -0.007 0.000 0.257 243 L C -2.048 174.952 176.870 0.216 0.000 0.955 243 L CA -0.731 54.210 54.840 0.168 0.000 0.850 243 L CB 2.072 44.224 42.059 0.156 0.000 1.398 243 L HN -0.190 nan 8.230 nan 0.000 0.412 244 I N 3.428 124.141 120.570 0.238 0.000 2.410 244 I HA 0.388 4.555 4.170 -0.007 0.000 0.286 244 I C -1.005 175.243 176.117 0.218 0.000 1.009 244 I CA -0.525 60.940 61.300 0.276 0.000 1.111 244 I CB 1.704 39.862 38.000 0.264 0.000 1.262 244 I HN 0.604 nan 8.210 nan 0.000 0.443 245 C N 7.785 127.187 119.300 0.170 0.000 2.298 245 C HA 0.828 5.284 4.460 -0.007 0.000 0.323 245 C C -0.094 174.930 174.990 0.056 0.000 1.284 245 C CA -0.342 58.737 59.018 0.102 0.000 1.577 245 C CB -0.076 27.701 27.740 0.063 0.000 2.249 245 C HN 0.954 nan 8.230 nan 0.000 0.497 246 R N 4.772 125.297 120.500 0.043 0.000 2.781 246 R HA 0.934 5.271 4.340 -0.007 0.000 0.269 246 R C -0.517 175.752 176.300 -0.052 0.000 1.025 246 R CA -0.179 55.916 56.100 -0.008 0.000 0.914 246 R CB 0.838 31.154 30.300 0.027 0.000 1.236 246 R HN 0.613 nan 8.270 nan 0.000 0.465 247 A N -0.641 122.092 122.820 -0.144 0.000 3.044 247 A HA 0.512 4.828 4.320 -0.007 0.000 0.200 247 A C 0.242 177.712 177.584 -0.191 0.000 1.557 247 A CA 0.823 52.775 52.037 -0.141 0.000 1.647 247 A CB -0.711 18.211 19.000 -0.130 0.000 1.580 247 A HN 1.075 nan 8.150 nan 0.000 0.503 248 H N -1.370 117.399 119.070 -0.501 0.000 4.723 248 H HA -0.154 4.398 4.556 -0.006 0.000 0.103 248 H C 0.014 175.239 175.328 -0.172 0.000 0.619 248 H CA 2.107 57.858 56.048 -0.495 0.000 1.203 248 H CB -0.977 28.391 29.762 -0.656 0.000 0.604 248 H HN 0.578 nan 8.280 nan 0.000 0.623 249 Q N 0.390 120.080 119.800 -0.184 0.000 2.337 249 Q HA 0.562 4.898 4.340 -0.007 0.000 0.270 249 Q C -0.448 175.230 176.000 -0.537 0.000 1.043 249 Q CA -0.531 55.060 55.803 -0.354 0.000 0.794 249 Q CB 3.194 31.752 28.738 -0.301 0.000 1.281 249 Q HN 0.122 nan 8.270 nan 0.000 0.446 250 V N 2.585 121.903 119.914 -0.993 0.000 2.673 250 V HA 0.172 4.288 4.120 -0.007 0.000 0.303 250 V C 0.324 175.954 176.094 -0.774 0.000 1.046 250 V CA -0.215 61.179 62.300 -1.510 0.000 1.126 250 V CB 0.319 31.202 31.823 -1.566 0.000 0.934 250 V HN 0.570 nan 8.190 nan 0.000 0.487 251 V N 1.193 120.739 119.914 -0.614 0.000 2.789 251 V HA 0.520 4.636 4.120 -0.007 0.000 0.311 251 V C 0.761 176.702 176.094 -0.255 0.000 1.073 251 V CA -0.612 61.483 62.300 -0.342 0.000 0.921 251 V CB 1.771 33.435 31.823 -0.264 0.000 1.009 251 V HN 0.787 nan 8.190 nan 0.000 0.426 252 E N 1.350 121.440 120.200 -0.184 0.000 2.085 252 E HA -0.231 4.115 4.350 -0.007 0.000 0.194 252 E C 1.020 177.562 176.600 -0.097 0.000 0.994 252 E CA 2.226 58.559 56.400 -0.111 0.000 0.801 252 E CB 0.250 29.900 29.700 -0.082 0.000 0.743 252 E HN 0.934 nan 8.360 nan 0.000 0.453 253 D N -2.085 118.223 120.400 -0.152 0.000 2.350 253 D HA 0.098 4.735 4.640 -0.007 0.000 0.213 253 D C 1.136 177.413 176.300 -0.039 0.000 1.031 253 D CA 0.910 54.835 54.000 -0.125 0.000 0.861 253 D CB 1.058 41.697 40.800 -0.268 0.000 0.926 253 D HN 0.422 nan 8.370 nan 0.000 0.520 254 G N 0.448 109.215 108.800 -0.055 0.000 2.345 254 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.218 254 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.218 254 G C 0.095 175.019 174.900 0.039 0.000 1.058 254 G CA 0.211 45.337 45.100 0.043 0.000 0.632 254 G HN 0.368 nan 8.290 nan 0.000 0.508 255 Y N 0.486 120.615 120.300 -0.285 0.000 2.499 255 Y HA 0.891 5.437 4.550 -0.007 0.000 0.347 255 Y C -0.541 175.067 175.900 -0.486 0.000 0.987 255 Y CA -1.936 55.872 58.100 -0.488 0.000 1.044 255 Y CB 1.602 39.468 38.460 -0.991 0.000 1.245 255 Y HN 0.267 nan 8.280 nan 0.000 0.461 256 E N 2.543 122.408 120.200 -0.559 0.000 2.335 256 E HA 0.414 4.760 4.350 -0.007 0.000 0.280 256 E C -2.071 174.315 176.600 -0.357 0.000 0.918 256 E CA -0.687 55.424 56.400 -0.481 0.000 0.765 256 E CB 1.727 31.259 29.700 -0.280 0.000 1.218 256 E HN 0.596 nan 8.360 nan 0.000 0.425 257 F N 2.791 122.701 119.950 -0.065 0.000 2.377 257 F HA 0.584 5.107 4.527 -0.007 0.000 0.328 257 F C -0.075 175.816 175.800 0.153 0.000 1.094 257 F CA -0.318 57.715 58.000 0.056 0.000 1.093 257 F CB 0.943 39.966 39.000 0.038 0.000 1.214 257 F HN 0.364 nan 8.300 nan 0.000 0.518 258 F N 0.625 120.720 119.950 0.242 0.000 2.645 258 F HA 0.559 5.082 4.527 -0.007 0.000 0.310 258 F C -0.006 175.878 175.800 0.140 0.000 1.102 258 F CA -0.797 57.286 58.000 0.139 0.000 0.952 258 F CB 1.684 40.745 39.000 0.102 0.000 1.326 258 F HN 0.645 nan 8.300 nan 0.000 0.456 259 A N 3.056 125.279 122.820 -0.995 0.000 2.832 259 A HA -0.256 4.060 4.320 -0.007 0.000 0.280 259 A C 0.477 177.926 177.584 -0.225 0.000 1.464 259 A CA 1.418 53.086 52.037 -0.614 0.000 0.804 259 A CB -2.661 16.126 19.000 -0.355 0.000 1.020 259 A HN 1.113 nan 8.150 nan 0.000 0.563 260 K N -2.240 118.057 120.400 -0.171 0.000 3.619 260 K HA -0.237 4.079 4.320 -0.007 0.000 0.275 260 K C 0.658 177.205 176.600 -0.089 0.000 0.993 260 K CA 0.811 57.031 56.287 -0.111 0.000 0.787 260 K CB -1.453 30.978 32.500 -0.115 0.000 1.431 260 K HN 1.012 nan 8.250 nan 0.000 0.451 261 R N -1.465 119.016 120.500 -0.032 0.000 4.016 261 R HA -0.317 4.019 4.340 -0.007 0.000 0.385 261 R C 0.747 177.142 176.300 0.157 0.000 1.158 261 R CA 1.797 57.885 56.100 -0.021 0.000 1.117 261 R CB -1.416 28.606 30.300 -0.463 0.000 1.635 261 R HN 0.650 nan 8.270 nan 0.000 0.560 262 Q N 0.335 120.208 119.800 0.122 0.000 2.472 262 Q HA 0.168 4.504 4.340 -0.007 0.000 0.208 262 Q C 0.636 176.769 176.000 0.221 0.000 0.958 262 Q CA 0.753 56.636 55.803 0.135 0.000 0.932 262 Q CB 0.335 29.116 28.738 0.072 0.000 1.007 262 Q HN 0.391 nan 8.270 nan 0.000 0.508 263 L N -0.875 120.535 121.223 0.310 0.000 2.505 263 L HA 0.566 4.903 4.340 -0.007 0.000 0.259 263 L C -1.839 175.250 176.870 0.364 0.000 0.952 263 L CA -0.782 54.263 54.840 0.342 0.000 0.840 263 L CB 2.238 44.546 42.059 0.415 0.000 1.358 263 L HN -0.266 nan 8.230 nan 0.000 0.409 264 V N 2.648 122.706 119.914 0.240 0.000 2.823 264 V HA 0.683 4.800 4.120 -0.007 0.000 0.312 264 V C -0.591 175.517 176.094 0.024 0.000 1.072 264 V CA -0.044 62.292 62.300 0.059 0.000 0.937 264 V CB 2.569 34.380 31.823 -0.020 0.000 1.013 264 V HN 0.871 nan 8.190 nan 0.000 0.430 265 T N 7.290 121.802 114.554 -0.069 0.000 2.779 265 T HA 0.584 4.930 4.350 -0.007 0.000 0.280 265 T C -0.616 174.046 174.700 -0.063 0.000 0.987 265 T CA -0.194 61.870 62.100 -0.060 0.000 0.966 265 T CB 0.789 69.601 68.868 -0.093 0.000 0.933 265 T HN 0.500 nan 8.240 nan 0.000 0.442 266 L N 3.781 124.994 121.223 -0.017 0.000 2.322 266 L HA 0.643 4.979 4.340 -0.007 0.000 0.281 266 L C -1.055 175.843 176.870 0.046 0.000 1.014 266 L CA -0.889 53.957 54.840 0.010 0.000 0.815 266 L CB 1.388 43.450 42.059 0.005 0.000 1.247 266 L HN 0.592 nan 8.230 nan 0.000 0.421 267 F N 1.331 121.208 119.950 -0.121 0.000 2.539 267 F HA 0.287 4.810 4.527 -0.007 0.000 0.328 267 F C 0.610 176.349 175.800 -0.102 0.000 1.148 267 F CA -0.196 57.717 58.000 -0.145 0.000 0.940 267 F CB 1.959 40.825 39.000 -0.224 0.000 1.194 267 F HN 0.359 nan 8.300 nan 0.000 0.438 268 S N 3.338 118.822 115.700 -0.360 0.000 2.556 268 S HA 0.323 4.789 4.470 -0.007 0.000 0.216 268 S C 0.493 175.002 174.600 -0.152 0.000 0.970 268 S CA 0.211 58.296 58.200 -0.193 0.000 0.912 268 S CB 0.348 63.446 63.200 -0.171 0.000 0.790 268 S HN 0.601 nan 8.310 nan 0.000 0.504 269 A N 3.382 126.050 122.820 -0.253 0.000 2.341 269 A HA 0.612 4.928 4.320 -0.007 0.000 0.326 269 A C -2.869 174.854 177.584 0.231 0.000 1.402 269 A CA -1.862 50.173 52.037 -0.004 0.000 0.957 269 A CB 0.105 19.105 19.000 0.000 0.000 1.151 269 A HN 0.050 nan 8.150 nan 0.000 0.533 270 P HA 0.098 nan 4.420 nan 0.000 0.266 270 P C -0.347 177.081 177.300 0.214 0.000 1.195 270 P CA 0.436 63.639 63.100 0.170 0.000 0.768 270 P CB 0.129 31.896 31.700 0.111 0.000 0.838 271 N N 0.306 119.140 118.700 0.224 0.000 2.671 271 N HA -0.275 4.461 4.740 -0.007 0.000 0.261 271 N C 0.444 176.159 175.510 0.342 0.000 1.053 271 N CA 0.464 53.671 53.050 0.261 0.000 0.732 271 N CB -2.497 36.094 38.487 0.174 0.000 0.887 271 N HN 0.566 nan 8.380 nan 0.000 0.546 272 Y N -0.782 119.654 120.300 0.226 0.000 2.221 272 Y HA -0.402 4.144 4.550 -0.006 0.000 0.280 272 Y C 1.090 177.110 175.900 0.201 0.000 1.225 272 Y CA 1.759 59.971 58.100 0.187 0.000 1.191 272 Y CB 0.108 38.455 38.460 -0.189 0.000 0.964 272 Y HN 0.598 nan 8.280 nan 0.000 0.530 273 C N -0.557 118.872 119.300 0.214 0.000 3.692 273 C HA 0.401 4.857 4.460 -0.007 0.000 0.277 273 C C 1.116 176.149 174.990 0.071 0.000 2.095 273 C CA -0.042 58.993 59.018 0.029 0.000 1.666 273 C CB 0.273 27.970 27.740 -0.072 0.000 3.354 273 C HN 0.817 nan 8.230 nan 0.000 0.474 274 G N 2.117 110.994 108.800 0.129 0.000 2.153 274 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.252 274 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.252 274 G C 0.168 175.081 174.900 0.020 0.000 0.994 274 G CA 0.999 46.145 45.100 0.076 0.000 0.698 274 G HN 0.640 nan 8.290 nan 0.000 0.521 275 E N -1.166 119.041 120.200 0.011 0.000 2.685 275 E HA 0.621 4.967 4.350 -0.007 0.000 0.208 275 E C 0.921 177.133 176.600 -0.647 0.000 0.996 275 E CA -0.361 55.858 56.400 -0.301 0.000 1.054 275 E CB 0.019 29.464 29.700 -0.425 0.000 1.075 275 E HN 0.407 nan 8.360 nan 0.000 0.460 276 F N -0.551 119.407 119.950 0.014 0.000 2.764 276 F HA 0.187 4.710 4.527 -0.006 0.000 0.342 276 F C 0.321 176.120 175.800 -0.001 0.000 0.873 276 F CA -0.146 57.855 58.000 0.002 0.000 1.086 276 F CB 0.779 39.783 39.000 0.006 0.000 0.937 276 F HN -0.120 nan 8.300 nan 0.000 0.623 277 D N 1.500 122.004 120.400 0.174 0.000 3.039 277 D HA -0.172 4.464 4.640 -0.007 0.000 0.222 277 D C -0.372 175.991 176.300 0.105 0.000 1.179 277 D CA 0.991 55.055 54.000 0.107 0.000 0.880 277 D CB -1.832 39.002 40.800 0.057 0.000 1.115 277 D HN 0.473 nan 8.370 nan 0.000 0.416 278 N N 0.354 119.138 118.700 0.139 0.000 2.467 278 N HA 0.419 5.155 4.740 -0.007 0.000 0.262 278 N C 0.050 175.604 175.510 0.074 0.000 1.234 278 N CA 0.097 53.191 53.050 0.074 0.000 0.952 278 N CB 1.087 39.581 38.487 0.013 0.000 1.158 278 N HN 0.079 nan 8.380 nan 0.000 0.463 279 A N -0.107 122.741 122.820 0.047 0.000 2.252 279 A HA 0.722 5.038 4.320 -0.007 0.000 0.305 279 A C 0.433 178.059 177.584 0.070 0.000 1.097 279 A CA -0.297 51.773 52.037 0.054 0.000 0.849 279 A CB 0.196 19.220 19.000 0.040 0.000 1.142 279 A HN 0.817 nan 8.150 nan 0.000 0.499 280 G N -1.134 107.696 108.800 0.051 0.000 2.400 280 G HA2 0.685 4.641 3.960 -0.007 0.000 0.333 280 G HA3 0.685 4.641 3.960 -0.007 0.000 0.333 280 G C -0.400 174.497 174.900 -0.005 0.000 1.143 280 G CA 0.222 45.347 45.100 0.041 0.000 0.914 280 G HN 1.401 nan 8.290 nan 0.000 0.480 281 A N 1.624 124.447 122.820 0.006 0.000 2.430 281 A HA 0.919 5.235 4.320 -0.007 0.000 0.300 281 A C -0.597 176.967 177.584 -0.034 0.000 1.124 281 A CA -0.837 51.203 52.037 0.004 0.000 0.766 281 A CB 2.065 21.123 19.000 0.098 0.000 1.328 281 A HN 1.119 nan 8.150 nan 0.000 0.424 282 M N 1.530 121.112 119.600 -0.029 0.000 2.365 282 M HA 0.538 5.014 4.480 -0.007 0.000 0.287 282 M C -1.969 174.296 176.300 -0.059 0.000 1.154 282 M CA -0.330 54.928 55.300 -0.070 0.000 0.941 282 M CB 1.737 34.267 32.600 -0.117 0.000 1.704 282 M HN 0.808 nan 8.290 nan 0.000 0.479 283 M N 3.992 123.533 119.600 -0.099 0.000 2.055 283 M HA 0.389 4.865 4.480 -0.007 0.000 0.347 283 M C -1.020 175.116 176.300 -0.274 0.000 1.123 283 M CA -0.153 55.000 55.300 -0.245 0.000 1.035 283 M CB 1.018 33.508 32.600 -0.184 0.000 1.484 283 M HN 0.749 nan 8.290 nan 0.000 0.428 284 S N 3.522 119.044 115.700 -0.298 0.000 2.505 284 S HA 0.346 4.812 4.470 -0.007 0.000 0.276 284 S C -0.417 174.037 174.600 -0.242 0.000 1.274 284 S CA -0.645 57.415 58.200 -0.233 0.000 1.053 284 S CB 0.652 63.746 63.200 -0.176 0.000 0.919 284 S HN 0.580 nan 8.310 nan 0.000 0.490 285 V N 4.430 124.229 119.914 -0.191 0.000 2.340 285 V HA 0.207 4.323 4.120 -0.007 0.000 0.277 285 V C -0.194 175.828 176.094 -0.120 0.000 1.017 285 V CA -1.089 61.118 62.300 -0.156 0.000 0.820 285 V CB 1.064 32.804 31.823 -0.139 0.000 1.028 285 V HN 0.935 nan 8.190 nan 0.000 0.436 286 D N 2.196 122.534 120.400 -0.104 0.000 2.371 286 D HA 0.013 4.649 4.640 -0.007 0.000 0.242 286 D C 1.116 177.377 176.300 -0.065 0.000 1.218 286 D CA -0.425 53.527 54.000 -0.080 0.000 0.945 286 D CB 0.975 41.734 40.800 -0.068 0.000 1.137 286 D HN 0.529 nan 8.370 nan 0.000 0.464 287 E N -1.200 118.969 120.200 -0.052 0.000 2.267 287 E HA -0.209 4.137 4.350 -0.007 0.000 0.197 287 E C 1.257 177.834 176.600 -0.038 0.000 0.998 287 E CA 1.480 57.855 56.400 -0.043 0.000 0.830 287 E CB -0.091 29.588 29.700 -0.034 0.000 0.751 287 E HN 0.656 nan 8.360 nan 0.000 0.491 288 T N -2.019 112.512 114.554 -0.039 0.000 3.129 288 T HA 0.049 4.395 4.350 -0.007 0.000 0.251 288 T C 0.818 175.498 174.700 -0.034 0.000 1.117 288 T CA 0.220 62.301 62.100 -0.032 0.000 1.034 288 T CB -0.003 68.847 68.868 -0.030 0.000 0.968 288 T HN 0.189 nan 8.240 nan 0.000 0.526 289 L N -0.384 120.814 121.223 -0.042 0.000 3.754 289 L HA -0.076 4.260 4.340 -0.007 0.000 0.410 289 L C 0.104 176.946 176.870 -0.046 0.000 1.230 289 L CA 0.454 55.269 54.840 -0.043 0.000 0.901 289 L CB -2.222 39.821 42.059 -0.027 0.000 1.982 289 L HN 0.567 nan 8.230 nan 0.000 0.822 290 M N 0.527 120.091 119.600 -0.059 0.000 2.111 290 M HA 0.478 4.954 4.480 -0.007 0.000 0.351 290 M C -0.014 176.219 176.300 -0.112 0.000 1.214 290 M CA -0.343 54.918 55.300 -0.065 0.000 1.120 290 M CB 0.322 32.890 32.600 -0.053 0.000 1.443 290 M HN 0.227 nan 8.290 nan 0.000 0.429 291 C N 3.545 122.761 119.300 -0.139 0.000 2.369 291 C HA 0.855 5.311 4.460 -0.007 0.000 0.358 291 C C 0.288 175.033 174.990 -0.409 0.000 1.274 291 C CA -0.695 58.154 59.018 -0.281 0.000 1.935 291 C CB -0.540 27.030 27.740 -0.282 0.000 2.431 291 C HN 0.918 nan 8.230 nan 0.000 0.545 292 S N 1.105 116.498 115.700 -0.513 0.000 2.634 292 S HA 0.824 5.290 4.470 -0.007 0.000 0.296 292 S C -1.162 172.997 174.600 -0.734 0.000 1.104 292 S CA -0.619 57.288 58.200 -0.487 0.000 0.920 292 S CB 1.008 64.082 63.200 -0.211 0.000 1.111 292 S HN 0.476 nan 8.310 nan 0.000 0.493 293 F N 0.977 120.774 119.950 -0.255 0.000 2.443 293 F HA 0.386 4.909 4.527 -0.007 0.000 0.369 293 F C 0.504 176.156 175.800 -0.247 0.000 1.090 293 F CA -0.593 57.181 58.000 -0.377 0.000 1.129 293 F CB 1.130 39.587 39.000 -0.904 0.000 1.367 293 F HN 0.515 nan 8.300 nan 0.000 0.465 294 Q N 3.422 123.193 119.800 -0.049 0.000 2.289 294 Q HA 0.366 4.702 4.340 -0.007 0.000 0.273 294 Q C -0.330 175.542 176.000 -0.213 0.000 1.029 294 Q CA 0.320 56.081 55.803 -0.070 0.000 0.896 294 Q CB 1.388 30.120 28.738 -0.010 0.000 1.182 294 Q HN 0.582 nan 8.270 nan 0.000 0.385 295 I N 3.592 124.019 120.570 -0.239 0.000 2.441 295 I HA 0.231 4.397 4.170 -0.007 0.000 0.295 295 I C -0.556 175.371 176.117 -0.317 0.000 0.994 295 I CA -0.770 60.419 61.300 -0.186 0.000 1.144 295 I CB 1.360 39.355 38.000 -0.009 0.000 1.314 295 I HN 0.416 nan 8.210 nan 0.000 0.445 296 L N 7.274 128.360 121.223 -0.228 0.000 2.314 296 L HA 0.311 4.647 4.340 -0.007 0.000 0.275 296 L C 0.220 177.074 176.870 -0.027 0.000 1.068 296 L CA -0.689 54.059 54.840 -0.154 0.000 0.894 296 L CB 0.117 42.097 42.059 -0.133 0.000 1.275 296 L HN 0.459 nan 8.230 nan 0.000 0.432 297 K N 2.502 122.910 120.400 0.013 0.000 2.397 297 K HA 0.107 4.423 4.320 -0.007 0.000 0.265 297 K C -1.726 174.907 176.600 0.055 0.000 0.982 297 K CA -0.996 55.317 56.287 0.043 0.000 0.931 297 K CB 0.702 33.237 32.500 0.059 0.000 0.943 297 K HN 0.166 nan 8.250 nan 0.000 0.501 298 P HA 0.062 nan 4.420 nan 0.000 0.199 298 P C -1.039 176.301 177.300 0.066 0.000 1.059 298 P CA 0.136 63.278 63.100 0.070 0.000 0.723 298 P CB 0.349 32.092 31.700 0.072 0.000 0.680 299 A N -0.949 121.907 122.820 0.059 0.000 2.534 299 A HA 0.488 4.804 4.320 -0.007 0.000 0.300 299 A C -1.538 176.072 177.584 0.043 0.000 1.054 299 A CA -0.489 51.579 52.037 0.052 0.000 0.858 299 A CB 0.298 19.330 19.000 0.053 0.000 1.333 299 A HN 0.083 nan 8.150 nan 0.000 0.391 300 D N 0.000 120.423 120.400 0.039 0.000 6.856 300 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 300 D CA 0.000 54.019 54.000 0.031 0.000 0.868 300 D CB 0.000 40.818 40.800 0.030 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683