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 3hoy_1_E DATA FIRST_RESID 3 DATA SEQUENCE QENERNISRL WRAFRTVKEM VKDRGYFITQ EEVELPLEDF KAKYCDSMGR DATA SEQUENCE PQRKMMSFQA NPTEESISKF PDMGSLWVEF CDEPSVGVKT MKTFVIHIQE DATA SEQUENCE KNFQTGIFVY QNNITPSAMK LVPSIPPATI ETFNEAALVV NITHHELVPK DATA SEQUENCE HIRLSSDEKR ELLKRYRLKE SQLPRIQRAD PVALYLGLKR GEVVKIIRKS DATA SEQUENCE ETSGRYASYR ICM 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.010 176.000 0.016 0.000 1.003 3 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 3 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 4 E N 0.704 120.914 120.200 0.017 0.000 2.482 4 E HA -0.033 4.317 4.350 -0.000 0.000 0.200 4 E C 0.043 176.659 176.600 0.026 0.000 1.147 4 E CA 0.329 56.743 56.400 0.022 0.000 0.912 4 E CB -0.262 29.450 29.700 0.021 0.000 0.938 4 E HN 0.506 nan 8.360 nan 0.000 0.519 5 N N 0.398 119.112 118.700 0.024 0.000 2.250 5 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 5 N C 1.431 176.960 175.510 0.032 0.000 1.116 5 N CA 0.136 53.202 53.050 0.027 0.000 0.881 5 N CB 0.535 39.033 38.487 0.018 0.000 1.006 5 N HN -0.041 nan 8.380 nan 0.000 0.491 6 E N 1.963 122.181 120.200 0.030 0.000 2.072 6 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 6 E C 2.126 178.760 176.600 0.056 0.000 0.985 6 E CA 1.429 57.849 56.400 0.033 0.000 0.801 6 E CB -0.013 29.702 29.700 0.026 0.000 0.750 6 E HN 0.509 nan 8.360 nan 0.000 0.452 7 R N -0.016 120.517 120.500 0.056 0.000 2.061 7 R HA 0.018 4.358 4.340 -0.000 0.000 0.230 7 R C 2.122 178.474 176.300 0.085 0.000 1.140 7 R CA 1.448 57.590 56.100 0.071 0.000 0.940 7 R CB -0.922 29.411 30.300 0.054 0.000 0.839 7 R HN 0.025 nan 8.270 nan 0.000 0.429 8 N N 0.763 119.505 118.700 0.071 0.000 2.586 8 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 8 N C 1.442 177.015 175.510 0.106 0.000 1.085 8 N CA 1.133 54.229 53.050 0.077 0.000 0.921 8 N CB 0.015 38.538 38.487 0.060 0.000 0.954 8 N HN 0.406 nan 8.380 nan 0.000 0.448 9 I N -0.690 119.952 120.570 0.121 0.000 2.368 9 I HA -0.173 3.997 4.170 -0.000 0.000 0.238 9 I C 2.426 178.701 176.117 0.263 0.000 1.076 9 I CA 0.384 61.787 61.300 0.171 0.000 1.397 9 I CB -0.738 37.335 38.000 0.121 0.000 1.141 9 I HN 0.003 nan 8.210 nan 0.000 0.430 10 S N 1.506 117.354 115.700 0.247 0.000 2.390 10 S HA -0.322 4.148 4.470 -0.000 0.000 0.234 10 S C 2.226 177.011 174.600 0.308 0.000 1.063 10 S CA 2.041 60.457 58.200 0.359 0.000 1.108 10 S CB -0.357 62.990 63.200 0.245 0.000 0.975 10 S HN 0.289 nan 8.310 nan 0.000 0.442 11 R N 0.211 120.814 120.500 0.172 0.000 2.096 11 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 11 R C 2.470 178.826 176.300 0.094 0.000 1.134 11 R CA 1.663 57.819 56.100 0.093 0.000 0.917 11 R CB -1.118 29.225 30.300 0.071 0.000 0.832 11 R HN 0.459 nan 8.270 nan 0.000 0.430 12 L N 0.787 122.092 121.223 0.136 0.000 2.197 12 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 12 L C 2.057 178.977 176.870 0.084 0.000 1.095 12 L CA 1.632 56.553 54.840 0.134 0.000 0.764 12 L CB -0.422 41.738 42.059 0.167 0.000 0.897 12 L HN 0.349 nan 8.230 nan 0.000 0.436 13 W N 0.541 121.746 121.300 -0.157 0.000 2.413 13 W HA -0.111 4.549 4.660 0.000 0.000 0.315 13 W C 2.524 178.887 176.519 -0.259 0.000 1.186 13 W CA 1.621 58.644 57.345 -0.536 0.000 1.326 13 W CB -0.499 28.729 29.460 -0.387 0.000 1.153 13 W HN 0.001 nan 8.180 nan 0.000 0.489 14 R N 0.645 120.878 120.500 -0.445 0.000 2.103 14 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 14 R C 2.427 178.540 176.300 -0.312 0.000 1.132 14 R CA 2.061 57.800 56.100 -0.601 0.000 0.925 14 R CB -1.673 28.390 30.300 -0.395 0.000 0.842 14 R HN 0.282 nan 8.270 nan 0.000 0.430 15 A N 1.467 124.207 122.820 -0.133 0.000 1.940 15 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 15 A C 2.029 179.636 177.584 0.038 0.000 1.190 15 A CA 1.798 53.814 52.037 -0.035 0.000 0.647 15 A CB -0.787 18.233 19.000 0.032 0.000 0.821 15 A HN 0.399 nan 8.150 nan 0.000 0.457 16 F N 1.362 121.232 119.950 -0.133 0.000 2.051 16 F HA -0.221 4.306 4.527 -0.000 0.000 0.296 16 F C 2.550 178.255 175.800 -0.158 0.000 1.122 16 F CA 2.047 59.978 58.000 -0.115 0.000 1.201 16 F CB -0.711 38.069 39.000 -0.368 0.000 0.978 16 F HN 0.398 nan 8.300 nan 0.000 0.472 17 R N -0.351 119.918 120.500 -0.386 0.000 2.119 17 R HA -0.188 4.152 4.340 -0.000 0.000 0.246 17 R C 1.895 177.993 176.300 -0.338 0.000 1.146 17 R CA 2.343 58.169 56.100 -0.456 0.000 0.962 17 R CB -1.681 28.362 30.300 -0.429 0.000 0.863 17 R HN 0.261 nan 8.270 nan 0.000 0.442 18 T N 0.732 115.133 114.554 -0.255 0.000 2.746 18 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 18 T C 1.907 176.535 174.700 -0.120 0.000 1.039 18 T CA 1.565 63.573 62.100 -0.153 0.000 1.142 18 T CB -0.161 68.635 68.868 -0.120 0.000 0.866 18 T HN 0.135 nan 8.240 nan 0.000 0.444 19 V N 1.516 121.349 119.914 -0.136 0.000 2.407 19 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 19 V C 2.562 178.574 176.094 -0.138 0.000 1.055 19 V CA 1.345 63.570 62.300 -0.125 0.000 1.049 19 V CB -0.465 31.373 31.823 0.025 0.000 0.662 19 V HN 0.356 nan 8.190 nan 0.000 0.455 20 K N 0.426 120.678 120.400 -0.247 0.000 1.984 20 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 20 K C 2.111 178.624 176.600 -0.146 0.000 1.046 20 K CA 1.585 57.726 56.287 -0.244 0.000 0.934 20 K CB -0.521 31.709 32.500 -0.450 0.000 0.717 20 K HN 0.587 nan 8.250 nan 0.000 0.438 21 E N 0.910 121.031 120.200 -0.131 0.000 2.086 21 E HA -0.243 4.107 4.350 -0.000 0.000 0.200 21 E C 2.044 178.606 176.600 -0.063 0.000 1.012 21 E CA 1.617 57.998 56.400 -0.031 0.000 0.812 21 E CB -0.267 29.474 29.700 0.068 0.000 0.743 21 E HN 0.261 nan 8.360 nan 0.000 0.453 22 M N 0.917 120.400 119.600 -0.195 0.000 2.080 22 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 22 M C 2.247 178.329 176.300 -0.364 0.000 1.068 22 M CA 1.508 56.451 55.300 -0.595 0.000 1.109 22 M CB 0.015 32.212 32.600 -0.671 0.000 1.342 22 M HN -0.002 nan 8.290 nan 0.000 0.405 23 V N 1.115 120.925 119.914 -0.173 0.000 2.407 23 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 23 V C 2.419 178.528 176.094 0.025 0.000 1.055 23 V CA 2.298 64.600 62.300 0.003 0.000 1.049 23 V CB -1.099 30.811 31.823 0.143 0.000 0.662 23 V HN 0.576 nan 8.190 nan 0.000 0.455 24 K N 0.275 120.667 120.400 -0.015 0.000 1.973 24 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 24 K C 1.914 178.493 176.600 -0.035 0.000 1.047 24 K CA 2.086 58.374 56.287 0.003 0.000 0.937 24 K CB -0.434 32.057 32.500 -0.014 0.000 0.721 24 K HN 0.378 nan 8.250 nan 0.000 0.440 25 D N 0.707 121.081 120.400 -0.043 0.000 2.158 25 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 25 D C 2.025 178.258 176.300 -0.112 0.000 0.995 25 D CA 0.863 54.852 54.000 -0.018 0.000 0.846 25 D CB -0.172 40.688 40.800 0.101 0.000 0.941 25 D HN 0.217 nan 8.370 nan 0.000 0.456 26 R N -0.185 120.172 120.500 -0.239 0.000 2.170 26 R HA -0.091 4.249 4.340 -0.000 0.000 0.242 26 R C 1.470 177.466 176.300 -0.508 0.000 1.145 26 R CA 1.118 56.985 56.100 -0.388 0.000 0.984 26 R CB -0.587 29.416 30.300 -0.495 0.000 0.869 26 R HN 0.345 nan 8.270 nan 0.000 0.455 27 G N -0.862 107.710 108.800 -0.381 0.000 2.186 27 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.130 27 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.130 27 G C -0.374 174.397 174.900 -0.216 0.000 1.031 27 G CA -0.512 44.425 45.100 -0.270 0.000 0.697 27 G HN 0.318 nan 8.290 nan 0.000 0.494 28 Y N -1.255 119.065 120.300 0.032 0.000 2.528 28 Y HA 0.658 5.208 4.550 -0.000 0.000 0.335 28 Y C 0.283 176.273 175.900 0.150 0.000 1.093 28 Y CA -1.756 56.389 58.100 0.074 0.000 1.134 28 Y CB 1.445 39.923 38.460 0.031 0.000 1.253 28 Y HN 0.100 nan 8.280 nan 0.000 0.478 29 F N 4.288 124.361 119.950 0.205 0.000 2.438 29 F HA 0.491 5.018 4.527 -0.000 0.000 0.360 29 F C -0.800 175.050 175.800 0.083 0.000 1.118 29 F CA -0.826 57.240 58.000 0.110 0.000 1.164 29 F CB -0.415 38.634 39.000 0.082 0.000 1.131 29 F HN 0.161 nan 8.300 nan 0.000 0.527 30 I N 4.845 125.177 120.570 -0.397 0.000 2.722 30 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 30 I C -0.369 175.490 176.117 -0.431 0.000 1.267 30 I CA -0.884 60.150 61.300 -0.443 0.000 1.036 30 I CB 2.638 40.522 38.000 -0.192 0.000 1.281 30 I HN 0.523 nan 8.210 nan 0.000 0.423 31 T N 0.955 115.255 114.554 -0.423 0.000 2.904 31 T HA 0.142 4.492 4.350 -0.000 0.000 0.290 31 T C 0.629 175.243 174.700 -0.143 0.000 1.018 31 T CA -0.178 61.773 62.100 -0.249 0.000 1.075 31 T CB 1.804 70.552 68.868 -0.200 0.000 0.986 31 T HN 0.625 nan 8.240 nan 0.000 0.523 32 Q N 0.537 120.290 119.800 -0.079 0.000 2.291 32 Q HA -0.070 4.270 4.340 -0.000 0.000 0.206 32 Q C 1.698 177.671 176.000 -0.045 0.000 0.976 32 Q CA 1.671 57.445 55.803 -0.048 0.000 0.875 32 Q CB -0.292 28.435 28.738 -0.018 0.000 0.927 32 Q HN 0.854 nan 8.270 nan 0.000 0.450 33 E N 0.208 120.379 120.200 -0.048 0.000 2.021 33 E HA -0.122 4.228 4.350 -0.000 0.000 0.189 33 E C 1.604 178.180 176.600 -0.041 0.000 0.980 33 E CA 1.188 57.572 56.400 -0.028 0.000 0.803 33 E CB -0.385 29.302 29.700 -0.021 0.000 0.766 33 E HN 0.475 nan 8.360 nan 0.000 0.449 34 E N 0.343 120.492 120.200 -0.086 0.000 2.339 34 E HA -0.192 4.158 4.350 -0.000 0.000 0.201 34 E C 1.369 177.881 176.600 -0.146 0.000 1.015 34 E CA 0.805 57.135 56.400 -0.117 0.000 0.841 34 E CB 0.199 29.780 29.700 -0.199 0.000 0.754 34 E HN 0.066 nan 8.360 nan 0.000 0.508 35 V N 0.437 120.274 119.914 -0.129 0.000 2.391 35 V HA -0.100 4.020 4.120 -0.000 0.000 0.237 35 V C 1.260 177.315 176.094 -0.066 0.000 1.046 35 V CA 1.120 63.331 62.300 -0.147 0.000 1.053 35 V CB -0.206 31.545 31.823 -0.119 0.000 0.704 35 V HN 0.144 nan 8.190 nan 0.000 0.475 36 E N 1.670 121.860 120.200 -0.017 0.000 2.385 36 E HA -0.021 4.329 4.350 -0.000 0.000 0.201 36 E C 0.186 176.856 176.600 0.116 0.000 1.250 36 E CA -0.252 56.174 56.400 0.044 0.000 1.104 36 E CB -0.295 29.428 29.700 0.037 0.000 1.174 36 E HN 0.303 nan 8.360 nan 0.000 0.461 37 L N 2.601 123.910 121.223 0.144 0.000 2.600 37 L HA 0.114 4.454 4.340 -0.000 0.000 0.278 37 L C -2.059 175.013 176.870 0.336 0.000 1.139 37 L CA -1.764 53.201 54.840 0.209 0.000 0.933 37 L CB -0.231 41.971 42.059 0.238 0.000 1.266 37 L HN -0.127 nan 8.230 nan 0.000 0.471 38 P HA -0.185 nan 4.420 nan 0.000 0.271 38 P C 0.840 178.030 177.300 -0.183 0.000 1.212 38 P CA -0.191 63.007 63.100 0.162 0.000 0.788 38 P CB 0.693 32.431 31.700 0.064 0.000 0.865 39 L N 1.540 122.310 121.223 -0.756 0.000 1.989 39 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 39 L C 2.301 178.864 176.870 -0.512 0.000 1.071 39 L CA 2.043 56.041 54.840 -1.405 0.000 0.749 39 L CB -1.480 39.721 42.059 -1.429 0.000 0.890 39 L HN 0.266 nan 8.230 nan 0.000 0.431 40 E N 0.433 120.452 120.200 -0.301 0.000 2.013 40 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 40 E C 1.940 178.471 176.600 -0.115 0.000 1.018 40 E CA 2.064 58.364 56.400 -0.166 0.000 0.834 40 E CB -0.861 28.775 29.700 -0.107 0.000 0.770 40 E HN 0.614 nan 8.360 nan 0.000 0.459 41 D N -0.117 120.245 120.400 -0.063 0.000 2.280 41 D HA -0.173 4.467 4.640 -0.000 0.000 0.206 41 D C 1.576 177.894 176.300 0.029 0.000 0.988 41 D CA 0.775 54.765 54.000 -0.016 0.000 0.886 41 D CB -0.219 40.595 40.800 0.022 0.000 0.914 41 D HN 0.111 nan 8.370 nan 0.000 0.473 42 F N 1.669 121.538 119.950 -0.135 0.000 2.118 42 F HA -0.022 4.505 4.527 -0.000 0.000 0.293 42 F C 1.691 177.459 175.800 -0.053 0.000 1.102 42 F CA 1.026 58.982 58.000 -0.073 0.000 1.247 42 F CB -0.132 38.727 39.000 -0.234 0.000 1.017 42 F HN -0.245 nan 8.300 nan 0.000 0.475 43 K N 1.076 121.237 120.400 -0.398 0.000 2.001 43 K HA -0.173 4.147 4.320 -0.000 0.000 0.223 43 K C 1.224 177.605 176.600 -0.365 0.000 1.055 43 K CA 1.480 57.501 56.287 -0.443 0.000 0.965 43 K CB -1.328 31.032 32.500 -0.234 0.000 0.730 43 K HN 0.278 nan 8.250 nan 0.000 0.449 44 A N 1.834 124.515 122.820 -0.232 0.000 2.897 44 A HA 0.017 4.337 4.320 -0.000 0.000 0.287 44 A C 0.863 178.318 177.584 -0.215 0.000 1.748 44 A CA 0.636 52.560 52.037 -0.188 0.000 1.397 44 A CB -0.528 18.394 19.000 -0.130 0.000 1.049 44 A HN 0.539 nan 8.150 nan 0.000 0.592 45 K N -0.110 120.114 120.400 -0.293 0.000 1.960 45 K HA 0.007 4.327 4.320 -0.000 0.000 0.118 45 K C -0.369 175.858 176.600 -0.622 0.000 2.331 45 K CA 0.281 56.312 56.287 -0.426 0.000 1.182 45 K CB 0.028 32.299 32.500 -0.382 0.000 2.595 45 K HN 0.482 nan 8.250 nan 0.000 0.428 46 Y N 0.365 120.425 120.300 -0.401 0.000 2.527 46 Y HA 0.382 4.932 4.550 0.000 0.000 0.247 46 Y C 0.435 176.154 175.900 -0.300 0.000 1.138 46 Y CA -0.663 57.227 58.100 -0.350 0.000 1.228 46 Y CB 0.743 38.940 38.460 -0.439 0.000 1.252 46 Y HN -0.022 nan 8.280 nan 0.000 0.531 47 C N 1.684 120.874 119.300 -0.185 0.000 2.345 47 C HA 0.231 4.691 4.460 -0.000 0.000 0.369 47 C C 1.211 176.140 174.990 -0.101 0.000 1.273 47 C CA -0.464 58.469 59.018 -0.143 0.000 2.310 47 C CB 0.873 28.512 27.740 -0.168 0.000 2.219 47 C HN 0.586 nan 8.230 nan 0.000 0.587 48 D N 0.673 121.030 120.400 -0.072 0.000 2.789 48 D HA 0.053 4.693 4.640 -0.000 0.000 0.258 48 D C 1.293 177.561 176.300 -0.054 0.000 1.215 48 D CA 0.854 54.822 54.000 -0.053 0.000 1.113 48 D CB -0.755 40.025 40.800 -0.032 0.000 0.953 48 D HN 0.564 nan 8.370 nan 0.000 0.252 49 S N -0.587 115.089 115.700 -0.040 0.000 2.438 49 S HA -0.016 4.454 4.470 -0.000 0.000 0.220 49 S C 1.969 176.547 174.600 -0.037 0.000 1.045 49 S CA 0.406 58.584 58.200 -0.037 0.000 0.940 49 S CB -0.490 62.693 63.200 -0.027 0.000 0.863 49 S HN 0.228 nan 8.310 nan 0.000 0.539 50 M N 2.502 122.084 119.600 -0.030 0.000 2.686 50 M HA 0.314 4.794 4.480 -0.000 0.000 0.246 50 M C 0.918 177.197 176.300 -0.034 0.000 1.096 50 M CA 0.466 55.749 55.300 -0.027 0.000 1.076 50 M CB -1.009 31.580 32.600 -0.018 0.000 1.504 50 M HN 0.752 nan 8.290 nan 0.000 0.524 51 G N 1.763 110.535 108.800 -0.046 0.000 2.520 51 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 51 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 51 G C -0.553 174.316 174.900 -0.052 0.000 1.140 51 G CA -0.238 44.827 45.100 -0.059 0.000 1.012 51 G HN 0.520 nan 8.290 nan 0.000 0.511 52 R N 0.806 121.275 120.500 -0.052 0.000 2.502 52 R HA 0.413 4.753 4.340 -0.000 0.000 0.298 52 R C -2.534 173.739 176.300 -0.046 0.000 1.018 52 R CA -1.955 54.124 56.100 -0.036 0.000 0.899 52 R CB 2.689 32.980 30.300 -0.015 0.000 1.181 52 R HN 0.171 nan 8.270 nan 0.000 0.444 53 P HA -0.150 nan 4.420 nan 0.000 0.260 53 P C -0.949 176.340 177.300 -0.018 0.000 1.172 53 P CA 0.515 63.580 63.100 -0.059 0.000 0.760 53 P CB 0.678 32.365 31.700 -0.022 0.000 0.773 54 Q N 3.334 123.127 119.800 -0.011 0.000 2.560 54 Q HA 0.223 4.563 4.340 -0.000 0.000 0.238 54 Q C 1.166 177.190 176.000 0.039 0.000 1.079 54 Q CA -0.507 55.309 55.803 0.021 0.000 0.866 54 Q CB 0.886 29.635 28.738 0.019 0.000 1.153 54 Q HN 0.404 nan 8.270 nan 0.000 0.530 55 R N 0.942 121.457 120.500 0.025 0.000 2.139 55 R HA -0.199 4.141 4.340 -0.000 0.000 0.243 55 R C 1.463 177.805 176.300 0.070 0.000 1.145 55 R CA 1.506 57.612 56.100 0.010 0.000 0.976 55 R CB -0.034 30.308 30.300 0.070 0.000 0.866 55 R HN 0.382 nan 8.270 nan 0.000 0.449 56 K N -0.027 120.437 120.400 0.107 0.000 2.160 56 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 56 K C 1.637 178.339 176.600 0.170 0.000 1.047 56 K CA 1.582 57.960 56.287 0.152 0.000 0.930 56 K CB -0.111 32.469 32.500 0.134 0.000 0.720 56 K HN 0.156 nan 8.250 nan 0.000 0.450 57 M N -0.283 119.404 119.600 0.145 0.000 2.495 57 M HA 0.135 4.615 4.480 -0.000 0.000 0.237 57 M C 1.622 178.090 176.300 0.280 0.000 1.131 57 M CA 0.607 56.016 55.300 0.182 0.000 1.032 57 M CB 0.323 32.993 32.600 0.117 0.000 1.513 57 M HN 0.096 nan 8.290 nan 0.000 0.488 58 M N -1.161 118.495 119.600 0.094 0.000 2.287 58 M HA 0.031 4.511 4.480 -0.000 0.000 0.266 58 M C 0.881 177.130 176.300 -0.085 0.000 1.079 58 M CA 0.310 55.448 55.300 -0.271 0.000 1.146 58 M CB -0.214 31.789 32.600 -0.995 0.000 1.374 58 M HN 0.002 nan 8.290 nan 0.000 0.435 59 S N 1.404 117.144 115.700 0.068 0.000 2.516 59 S HA 0.060 4.530 4.470 -0.000 0.000 0.276 59 S C -0.335 174.321 174.600 0.092 0.000 1.339 59 S CA 0.445 58.689 58.200 0.073 0.000 1.013 59 S CB -0.077 63.224 63.200 0.168 0.000 0.820 59 S HN 0.362 nan 8.310 nan 0.000 0.512 60 F N -1.423 118.170 119.950 -0.596 0.000 2.793 60 F HA 0.509 5.036 4.527 -0.000 0.000 0.316 60 F C -1.252 174.296 175.800 -0.420 0.000 1.147 60 F CA -1.127 56.700 58.000 -0.288 0.000 0.930 60 F CB 1.049 40.037 39.000 -0.020 0.000 1.277 60 F HN 0.527 nan 8.300 nan 0.000 0.443 61 Q N 2.243 122.183 119.800 0.232 0.000 2.240 61 Q HA 0.912 5.252 4.340 -0.000 0.000 0.260 61 Q C -1.552 174.542 176.000 0.157 0.000 1.018 61 Q CA -0.829 55.069 55.803 0.159 0.000 0.898 61 Q CB 2.238 31.183 28.738 0.344 0.000 1.301 61 Q HN 1.308 nan 8.270 nan 0.000 0.469 62 A N 2.190 124.956 122.820 -0.091 0.000 2.594 62 A HA 0.635 4.955 4.320 -0.000 0.000 0.295 62 A C -1.646 175.776 177.584 -0.269 0.000 1.071 62 A CA -0.863 51.133 52.037 -0.069 0.000 0.685 62 A CB 1.700 20.689 19.000 -0.019 0.000 1.285 62 A HN 0.795 nan 8.150 nan 0.000 0.405 63 N N 0.491 119.144 118.700 -0.077 0.000 2.335 63 N HA 0.555 5.295 4.740 -0.000 0.000 0.304 63 N C -3.038 172.566 175.510 0.158 0.000 1.135 63 N CA -1.648 51.379 53.050 -0.039 0.000 0.817 63 N CB 1.728 40.249 38.487 0.057 0.000 1.294 63 N HN 0.218 nan 8.380 nan 0.000 0.497 64 P HA -0.024 nan 4.420 nan 0.000 0.259 64 P C 0.420 177.849 177.300 0.214 0.000 1.211 64 P CA 0.219 63.514 63.100 0.325 0.000 0.810 64 P CB -0.243 31.591 31.700 0.224 0.000 0.815 65 T N 1.064 115.765 114.554 0.245 0.000 2.636 65 T HA -0.073 4.277 4.350 -0.000 0.000 0.348 65 T C 1.341 176.076 174.700 0.058 0.000 1.076 65 T CA -0.010 62.178 62.100 0.146 0.000 1.064 65 T CB 0.431 69.414 68.868 0.192 0.000 0.995 65 T HN 0.320 nan 8.240 nan 0.000 0.547 66 E N 0.884 121.072 120.200 -0.020 0.000 2.026 66 E HA -0.195 4.155 4.350 -0.000 0.000 0.206 66 E C 2.065 178.682 176.600 0.029 0.000 1.028 66 E CA 1.931 58.318 56.400 -0.021 0.000 0.845 66 E CB -0.502 29.169 29.700 -0.048 0.000 0.772 66 E HN 0.838 nan 8.360 nan 0.000 0.462 67 E N 0.423 120.648 120.200 0.042 0.000 2.026 67 E HA -0.212 4.138 4.350 -0.000 0.000 0.206 67 E C 2.167 178.823 176.600 0.094 0.000 1.028 67 E CA 1.785 58.218 56.400 0.055 0.000 0.845 67 E CB -0.136 29.602 29.700 0.064 0.000 0.772 67 E HN 0.092 nan 8.360 nan 0.000 0.462 68 S N 0.744 116.536 115.700 0.154 0.000 2.434 68 S HA -0.275 4.195 4.470 -0.000 0.000 0.250 68 S C 1.960 176.731 174.600 0.285 0.000 1.102 68 S CA 1.933 60.298 58.200 0.274 0.000 1.104 68 S CB -0.713 62.606 63.200 0.200 0.000 0.957 68 S HN 0.282 nan 8.310 nan 0.000 0.456 69 I N 1.094 121.763 120.570 0.165 0.000 2.361 69 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 69 I C 2.582 178.749 176.117 0.084 0.000 1.133 69 I CA 1.135 62.512 61.300 0.129 0.000 1.413 69 I CB -0.569 37.479 38.000 0.079 0.000 1.073 69 I HN 0.295 nan 8.210 nan 0.000 0.424 70 S N 1.243 116.969 115.700 0.043 0.000 2.349 70 S HA -0.192 4.278 4.470 -0.000 0.000 0.216 70 S C 2.115 176.653 174.600 -0.103 0.000 1.033 70 S CA 1.454 59.641 58.200 -0.021 0.000 1.021 70 S CB -0.093 63.089 63.200 -0.030 0.000 0.968 70 S HN 0.313 nan 8.310 nan 0.000 0.426 71 K N -0.202 120.050 120.400 -0.245 0.000 2.032 71 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 71 K C -0.235 175.992 176.600 -0.620 0.000 1.048 71 K CA 1.072 57.001 56.287 -0.597 0.000 0.927 71 K CB -0.208 31.605 32.500 -1.146 0.000 0.712 71 K HN 0.424 nan 8.250 nan 0.000 0.441 72 F N 0.105 120.066 119.950 0.018 0.000 2.382 72 F HA 0.286 4.813 4.527 -0.000 0.000 0.361 72 F C -2.116 173.702 175.800 0.030 0.000 1.109 72 F CA -3.039 54.975 58.000 0.023 0.000 1.031 72 F CB 1.277 40.290 39.000 0.022 0.000 1.234 72 F HN -0.146 nan 8.300 nan 0.000 0.445 73 P HA -0.109 nan 4.420 nan 0.000 0.210 73 P C 0.761 178.137 177.300 0.126 0.000 1.192 73 P CA 1.326 64.493 63.100 0.112 0.000 0.913 73 P CB 0.288 32.030 31.700 0.070 0.000 0.774 74 D N -0.630 119.841 120.400 0.118 0.000 2.407 74 D HA -0.074 4.566 4.640 -0.000 0.000 0.234 74 D C 0.904 177.273 176.300 0.115 0.000 1.029 74 D CA 0.332 54.394 54.000 0.104 0.000 0.937 74 D CB -1.003 39.849 40.800 0.087 0.000 0.882 74 D HN 0.241 nan 8.370 nan 0.000 0.531 75 M N 1.665 121.352 119.600 0.144 0.000 2.685 75 M HA 0.111 4.591 4.480 -0.000 0.000 0.344 75 M C 0.715 177.101 176.300 0.143 0.000 1.754 75 M CA -0.016 55.358 55.300 0.124 0.000 1.263 75 M CB 0.087 32.752 32.600 0.109 0.000 2.042 75 M HN -0.031 nan 8.290 nan 0.000 0.459 76 G N 3.593 112.466 108.800 0.123 0.000 2.583 76 G HA2 0.160 4.120 3.960 -0.000 0.000 0.275 76 G HA3 0.160 4.120 3.960 -0.000 0.000 0.275 76 G C -0.682 174.256 174.900 0.064 0.000 1.342 76 G CA -0.678 44.480 45.100 0.097 0.000 1.030 76 G HN 0.711 nan 8.290 nan 0.000 0.520 77 S N -1.315 114.354 115.700 -0.052 0.000 2.617 77 S HA 0.492 4.962 4.470 -0.000 0.000 0.283 77 S C -0.320 174.060 174.600 -0.366 0.000 1.189 77 S CA -0.428 57.606 58.200 -0.276 0.000 1.036 77 S CB 1.436 64.451 63.200 -0.307 0.000 1.014 77 S HN 0.568 nan 8.310 nan 0.000 0.522 78 L N 2.733 123.593 121.223 -0.605 0.000 2.334 78 L HA 0.693 5.033 4.340 -0.000 0.000 0.272 78 L C -1.288 175.369 176.870 -0.355 0.000 1.020 78 L CA -0.353 54.236 54.840 -0.417 0.000 0.812 78 L CB 1.211 42.980 42.059 -0.483 0.000 1.264 78 L HN 0.773 nan 8.230 nan 0.000 0.439 79 W N 5.913 127.005 121.300 -0.347 0.000 2.781 79 W HA 0.649 5.309 4.660 -0.000 0.000 0.333 79 W C -2.190 174.214 176.519 -0.192 0.000 1.047 79 W CA -0.767 56.410 57.345 -0.280 0.000 1.236 79 W CB 1.883 31.332 29.460 -0.018 0.000 1.394 79 W HN 0.344 nan 8.180 nan 0.000 0.466 80 V N 4.902 124.085 119.914 -1.219 0.000 2.495 80 V HA 0.366 4.486 4.120 -0.000 0.000 0.298 80 V C -0.559 174.918 176.094 -1.029 0.000 1.031 80 V CA -0.620 61.091 62.300 -0.982 0.000 0.871 80 V CB 1.752 32.967 31.823 -1.013 0.000 0.988 80 V HN 0.560 nan 8.190 nan 0.000 0.432 81 E N 3.167 123.016 120.200 -0.584 0.000 2.246 81 E HA 0.582 4.932 4.350 -0.000 0.000 0.266 81 E C -1.781 174.523 176.600 -0.494 0.000 0.880 81 E CA -0.526 55.711 56.400 -0.271 0.000 0.762 81 E CB 1.461 31.299 29.700 0.231 0.000 1.180 81 E HN 0.466 nan 8.360 nan 0.000 0.416 82 F N 1.991 121.717 119.950 -0.373 0.000 2.440 82 F HA 0.512 5.039 4.527 0.000 0.000 0.328 82 F C 0.214 175.853 175.800 -0.269 0.000 1.070 82 F CA -0.971 56.798 58.000 -0.386 0.000 1.011 82 F CB 1.430 40.306 39.000 -0.208 0.000 1.226 82 F HN 0.355 nan 8.300 nan 0.000 0.491 83 C N 1.766 121.027 119.300 -0.065 0.000 2.498 83 C HA 0.366 4.826 4.460 -0.000 0.000 0.316 83 C C 0.658 175.713 174.990 0.108 0.000 1.209 83 C CA -0.646 58.419 59.018 0.078 0.000 1.518 83 C CB 0.692 28.539 27.740 0.178 0.000 2.147 83 C HN 0.840 nan 8.230 nan 0.000 0.483 84 D N 2.033 122.506 120.400 0.123 0.000 2.319 84 D HA 0.078 4.718 4.640 -0.000 0.000 0.230 84 D C 0.085 176.443 176.300 0.098 0.000 1.094 84 D CA 0.553 54.612 54.000 0.098 0.000 0.856 84 D CB 0.322 41.174 40.800 0.087 0.000 0.915 84 D HN 0.689 nan 8.370 nan 0.000 0.517 85 E N 0.664 120.935 120.200 0.119 0.000 2.035 85 E HA 0.168 4.518 4.350 -0.000 0.000 0.271 85 E C -2.013 174.652 176.600 0.107 0.000 0.953 85 E CA -1.797 54.669 56.400 0.109 0.000 0.777 85 E CB 1.418 31.194 29.700 0.126 0.000 1.104 85 E HN -0.083 nan 8.360 nan 0.000 0.408 86 P HA -0.079 nan 4.420 nan 0.000 0.296 86 P C -0.719 176.627 177.300 0.076 0.000 1.447 86 P CA 0.644 63.793 63.100 0.082 0.000 0.750 86 P CB 0.125 31.863 31.700 0.063 0.000 1.451 87 S N -0.913 114.836 115.700 0.082 0.000 2.508 87 S HA 0.133 4.603 4.470 -0.000 0.000 0.182 87 S C -0.475 174.162 174.600 0.062 0.000 0.683 87 S CA -0.582 57.650 58.200 0.053 0.000 0.912 87 S CB -0.542 62.675 63.200 0.028 0.000 1.441 87 S HN -0.261 nan 8.310 nan 0.000 0.414 88 V N 3.051 123.021 119.914 0.093 0.000 3.003 88 V HA 0.854 4.974 4.120 -0.000 0.000 0.305 88 V C 1.344 177.448 176.094 0.017 0.000 1.078 88 V CA 0.524 62.887 62.300 0.104 0.000 1.083 88 V CB 1.402 33.366 31.823 0.236 0.000 1.039 88 V HN 0.912 nan 8.190 nan 0.000 0.481 89 G N 0.139 108.939 108.800 -0.000 0.000 2.727 89 G HA2 0.429 4.389 3.960 -0.000 0.000 0.289 89 G HA3 0.429 4.389 3.960 -0.000 0.000 0.289 89 G C 0.117 174.992 174.900 -0.041 0.000 1.418 89 G CA 0.025 45.109 45.100 -0.027 0.000 0.818 89 G HN 0.594 nan 8.290 nan 0.000 0.486 90 V N -0.102 119.790 119.914 -0.036 0.000 3.284 90 V HA -0.044 4.076 4.120 -0.000 0.000 0.273 90 V C 2.091 178.174 176.094 -0.018 0.000 1.178 90 V CA 2.729 65.010 62.300 -0.032 0.000 1.177 90 V CB -0.899 30.911 31.823 -0.023 0.000 0.793 90 V HN 0.735 nan 8.190 nan 0.000 0.536 91 K N -0.621 119.773 120.400 -0.009 0.000 2.065 91 K HA -0.035 4.285 4.320 -0.000 0.000 0.211 91 K C 1.946 178.556 176.600 0.016 0.000 1.025 91 K CA 1.382 57.674 56.287 0.007 0.000 0.948 91 K CB -0.372 32.138 32.500 0.016 0.000 0.798 91 K HN 0.364 nan 8.250 nan 0.000 0.450 92 T N 1.536 116.107 114.554 0.028 0.000 3.077 92 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 92 T C 1.368 176.086 174.700 0.029 0.000 1.146 92 T CA 0.845 62.980 62.100 0.058 0.000 1.091 92 T CB -0.118 68.811 68.868 0.102 0.000 0.892 92 T HN 0.180 nan 8.240 nan 0.000 0.533 93 M N 1.223 120.798 119.600 -0.041 0.000 2.160 93 M HA 0.153 4.633 4.480 -0.000 0.000 0.264 93 M C 1.973 178.296 176.300 0.038 0.000 1.073 93 M CA 1.449 56.698 55.300 -0.085 0.000 1.142 93 M CB -0.385 32.134 32.600 -0.135 0.000 1.358 93 M HN -0.137 nan 8.290 nan 0.000 0.422 94 K N -0.480 119.934 120.400 0.023 0.000 2.127 94 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 94 K C 1.588 178.217 176.600 0.049 0.000 1.047 94 K CA 2.265 58.569 56.287 0.027 0.000 0.927 94 K CB -0.828 31.680 32.500 0.013 0.000 0.716 94 K HN 0.484 nan 8.250 nan 0.000 0.450 95 T N 0.264 114.866 114.554 0.081 0.000 2.595 95 T HA -0.172 4.178 4.350 -0.000 0.000 0.264 95 T C 1.508 176.311 174.700 0.172 0.000 1.058 95 T CA 1.706 63.874 62.100 0.114 0.000 1.166 95 T CB -0.650 68.311 68.868 0.156 0.000 0.863 95 T HN 0.353 nan 8.240 nan 0.000 0.415 96 F N 2.126 122.129 119.950 0.088 0.000 2.075 96 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 96 F C 2.285 178.122 175.800 0.062 0.000 1.113 96 F CA 0.946 59.027 58.000 0.135 0.000 1.218 96 F CB -0.739 38.334 39.000 0.121 0.000 0.984 96 F HN -0.084 nan 8.300 nan 0.000 0.472 97 V N 1.255 121.228 119.914 0.099 0.000 2.439 97 V HA -0.330 3.790 4.120 -0.000 0.000 0.253 97 V C 2.199 178.207 176.094 -0.144 0.000 1.074 97 V CA 2.246 64.524 62.300 -0.037 0.000 1.076 97 V CB -0.779 31.078 31.823 0.056 0.000 0.664 97 V HN 0.494 nan 8.190 nan 0.000 0.461 98 I N -1.592 118.915 120.570 -0.104 0.000 3.708 98 I HA -0.006 4.164 4.170 -0.000 0.000 0.302 98 I C 2.395 178.412 176.117 -0.166 0.000 1.255 98 I CA 0.392 61.619 61.300 -0.121 0.000 1.362 98 I CB -0.521 37.435 38.000 -0.074 0.000 1.100 98 I HN 0.300 nan 8.210 nan 0.000 0.434 99 H N 2.399 121.285 119.070 -0.307 0.000 2.353 99 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 99 H C 1.976 176.923 175.328 -0.635 0.000 1.103 99 H CA 1.923 57.731 56.048 -0.399 0.000 1.293 99 H CB -0.018 29.529 29.762 -0.359 0.000 1.372 99 H HN 0.317 nan 8.280 nan 0.000 0.501 100 I N -0.042 120.229 120.570 -0.497 0.000 3.226 100 I HA -0.115 4.055 4.170 -0.000 0.000 0.277 100 I C 2.658 178.469 176.117 -0.510 0.000 1.243 100 I CA 0.439 61.300 61.300 -0.732 0.000 1.459 100 I CB -0.097 37.556 38.000 -0.578 0.000 1.093 100 I HN 0.245 nan 8.210 nan 0.000 0.453 101 Q N 1.010 120.611 119.800 -0.331 0.000 2.046 101 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 101 Q C 1.986 177.855 176.000 -0.218 0.000 0.975 101 Q CA 1.623 57.295 55.803 -0.218 0.000 0.836 101 Q CB 0.222 28.869 28.738 -0.152 0.000 0.896 101 Q HN 0.472 nan 8.270 nan 0.000 0.428 102 E N -0.112 119.943 120.200 -0.240 0.000 2.014 102 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 102 E C 1.894 178.340 176.600 -0.257 0.000 0.980 102 E CA 0.607 56.882 56.400 -0.208 0.000 0.807 102 E CB 0.049 29.634 29.700 -0.192 0.000 0.770 102 E HN 0.091 nan 8.360 nan 0.000 0.451 103 K N 0.959 121.126 120.400 -0.388 0.000 2.374 103 K HA -0.177 4.143 4.320 -0.000 0.000 0.202 103 K C 0.096 176.451 176.600 -0.408 0.000 1.044 103 K CA 0.458 56.471 56.287 -0.457 0.000 0.933 103 K CB -0.959 31.057 32.500 -0.806 0.000 0.745 103 K HN 0.331 nan 8.250 nan 0.000 0.474 104 N N -0.224 118.229 118.700 -0.412 0.000 2.537 104 N HA -0.203 4.537 4.740 -0.000 0.000 0.286 104 N C -0.894 174.683 175.510 0.113 0.000 1.245 104 N CA 0.005 52.960 53.050 -0.158 0.000 0.704 104 N CB -0.740 37.722 38.487 -0.041 0.000 0.910 104 N HN 0.087 nan 8.380 nan 0.000 0.542 105 F N 0.097 120.017 119.950 -0.050 0.000 2.732 105 F HA 0.300 4.827 4.527 -0.000 0.000 0.394 105 F C 1.553 177.344 175.800 -0.015 0.000 1.194 105 F CA -0.709 57.272 58.000 -0.033 0.000 1.127 105 F CB 1.109 40.082 39.000 -0.046 0.000 1.470 105 F HN 0.267 nan 8.300 nan 0.000 0.505 106 Q N -0.165 119.773 119.800 0.231 0.000 2.089 106 Q HA 0.173 4.513 4.340 -0.000 0.000 0.227 106 Q C -1.278 174.799 176.000 0.128 0.000 0.774 106 Q CA 0.115 56.000 55.803 0.137 0.000 0.960 106 Q CB 1.163 29.966 28.738 0.109 0.000 1.179 106 Q HN 0.723 nan 8.270 nan 0.000 0.460 107 T N -1.413 113.232 114.554 0.152 0.000 3.071 107 T HA 0.707 5.057 4.350 -0.000 0.000 0.311 107 T C -0.370 174.432 174.700 0.171 0.000 1.042 107 T CA -0.618 61.563 62.100 0.135 0.000 1.028 107 T CB 1.567 70.509 68.868 0.124 0.000 1.068 107 T HN 0.136 nan 8.240 nan 0.000 0.451 108 G N 2.427 111.350 108.800 0.206 0.000 2.702 108 G HA2 0.630 4.590 3.960 -0.000 0.000 0.295 108 G HA3 0.630 4.590 3.960 -0.000 0.000 0.295 108 G C -0.680 174.433 174.900 0.355 0.000 1.446 108 G CA -0.779 44.535 45.100 0.357 0.000 0.983 108 G HN 0.873 nan 8.290 nan 0.000 0.520 109 I N 2.622 123.280 120.570 0.147 0.000 2.307 109 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 109 I C -0.839 175.145 176.117 -0.221 0.000 1.021 109 I CA -0.611 60.612 61.300 -0.128 0.000 1.224 109 I CB 1.250 38.991 38.000 -0.433 0.000 1.376 109 I HN 0.374 nan 8.210 nan 0.000 0.470 110 F N 7.745 127.479 119.950 -0.360 0.000 2.361 110 F HA 0.404 4.931 4.527 -0.000 0.000 0.364 110 F C -0.171 175.365 175.800 -0.440 0.000 1.120 110 F CA -0.590 57.077 58.000 -0.555 0.000 1.102 110 F CB 0.996 39.568 39.000 -0.714 0.000 1.183 110 F HN 0.044 nan 8.300 nan 0.000 0.476 111 V N 8.350 127.584 119.914 -1.133 0.000 2.320 111 V HA 0.103 4.223 4.120 -0.000 0.000 0.265 111 V C -0.390 175.193 176.094 -0.851 0.000 1.048 111 V CA -0.649 61.073 62.300 -0.962 0.000 0.865 111 V CB -0.844 30.247 31.823 -1.221 0.000 1.043 111 V HN 0.606 nan 8.190 nan 0.000 0.474 112 Y N 2.497 122.591 120.300 -0.344 0.000 2.374 112 Y HA 0.534 5.084 4.550 -0.000 0.000 0.322 112 Y C 1.116 176.977 175.900 -0.066 0.000 1.275 112 Y CA -1.162 56.861 58.100 -0.128 0.000 1.307 112 Y CB 0.665 39.206 38.460 0.135 0.000 1.282 112 Y HN 0.468 nan 8.280 nan 0.000 0.509 113 Q N 0.701 120.665 119.800 0.273 0.000 2.036 113 Q HA 0.026 4.366 4.340 -0.000 0.000 0.195 113 Q C 0.951 177.110 176.000 0.264 0.000 0.971 113 Q CA 1.621 57.537 55.803 0.188 0.000 0.826 113 Q CB 0.061 28.876 28.738 0.128 0.000 0.896 113 Q HN 0.925 nan 8.270 nan 0.000 0.449 114 N N -0.210 118.643 118.700 0.256 0.000 2.382 114 N HA 0.037 4.777 4.740 -0.000 0.000 0.200 114 N C -0.742 174.798 175.510 0.050 0.000 1.122 114 N CA 0.121 53.267 53.050 0.160 0.000 0.870 114 N CB 0.777 39.312 38.487 0.079 0.000 1.176 114 N HN 0.213 nan 8.380 nan 0.000 0.474 115 N N 0.202 118.815 118.700 -0.146 0.000 5.010 115 N HA 0.052 4.792 4.740 -0.000 0.000 0.197 115 N C -1.889 173.366 175.510 -0.425 0.000 1.155 115 N CA -0.436 52.289 53.050 -0.542 0.000 0.848 115 N CB 0.808 39.142 38.487 -0.254 0.000 1.548 115 N HN -0.163 nan 8.380 nan 0.000 0.529 116 I N 0.286 120.569 120.570 -0.479 0.000 2.910 116 I HA 0.419 4.589 4.170 -0.000 0.000 0.310 116 I C 0.383 176.408 176.117 -0.154 0.000 1.043 116 I CA -0.890 60.271 61.300 -0.232 0.000 1.053 116 I CB 1.970 39.857 38.000 -0.188 0.000 1.242 116 I HN 0.465 nan 8.210 nan 0.000 0.452 117 T N 3.142 117.639 114.554 -0.094 0.000 2.884 117 T HA 0.129 4.479 4.350 -0.000 0.000 0.298 117 T C -1.988 172.677 174.700 -0.059 0.000 0.998 117 T CA -1.023 61.037 62.100 -0.066 0.000 1.124 117 T CB 0.968 69.810 68.868 -0.044 0.000 0.931 117 T HN 0.386 nan 8.240 nan 0.000 0.531 118 P HA -0.050 nan 4.420 nan 0.000 0.223 118 P C 1.290 178.574 177.300 -0.027 0.000 1.144 118 P CA 0.712 63.791 63.100 -0.035 0.000 0.783 118 P CB 0.097 31.780 31.700 -0.028 0.000 0.771 119 S N -0.477 115.207 115.700 -0.028 0.000 2.357 119 S HA -0.069 4.401 4.470 -0.000 0.000 0.221 119 S C 2.036 176.621 174.600 -0.024 0.000 1.031 119 S CA 1.273 59.460 58.200 -0.022 0.000 0.982 119 S CB -0.916 62.272 63.200 -0.020 0.000 0.853 119 S HN 0.162 nan 8.310 nan 0.000 0.458 120 A N 1.832 124.631 122.820 -0.036 0.000 1.872 120 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 120 A C 2.048 179.608 177.584 -0.041 0.000 1.187 120 A CA 1.115 53.124 52.037 -0.047 0.000 0.614 120 A CB -0.632 18.323 19.000 -0.074 0.000 0.826 120 A HN 0.463 nan 8.150 nan 0.000 0.442 121 M N -0.484 119.093 119.600 -0.038 0.000 2.700 121 M HA -0.017 4.463 4.480 -0.000 0.000 0.249 121 M C 0.769 177.070 176.300 0.002 0.000 1.082 121 M CA 0.746 56.038 55.300 -0.014 0.000 1.077 121 M CB -0.067 32.526 32.600 -0.013 0.000 1.477 121 M HN 0.038 nan 8.290 nan 0.000 0.529 122 K N 1.338 121.735 120.400 -0.005 0.000 2.520 122 K HA 0.227 4.547 4.320 -0.000 0.000 0.205 122 K C 0.247 176.850 176.600 0.006 0.000 1.035 122 K CA 0.319 56.607 56.287 0.002 0.000 1.188 122 K CB -0.001 32.497 32.500 -0.003 0.000 0.894 122 K HN 0.418 nan 8.250 nan 0.000 0.497 123 L N -2.310 118.919 121.223 0.010 0.000 3.313 123 L HA 0.275 4.615 4.340 -0.000 0.000 0.320 123 L C 0.846 177.734 176.870 0.030 0.000 1.304 123 L CA -0.319 54.529 54.840 0.014 0.000 0.920 123 L CB 0.370 42.433 42.059 0.007 0.000 1.357 123 L HN -0.328 nan 8.230 nan 0.000 0.602 124 V N 0.013 119.951 119.914 0.039 0.000 2.490 124 V HA 0.101 4.221 4.120 -0.000 0.000 0.238 124 V C -0.849 175.277 176.094 0.054 0.000 1.056 124 V CA 0.681 63.018 62.300 0.062 0.000 1.075 124 V CB -0.853 31.015 31.823 0.075 0.000 0.746 124 V HN 0.398 nan 8.190 nan 0.000 0.479 125 P HA 0.024 nan 4.420 nan 0.000 0.269 125 P C 0.631 177.946 177.300 0.026 0.000 1.601 125 P CA 0.886 64.008 63.100 0.037 0.000 0.831 125 P CB -0.267 31.453 31.700 0.032 0.000 1.688 126 S N -0.786 114.929 115.700 0.025 0.000 2.540 126 S HA 0.142 4.612 4.470 -0.000 0.000 0.222 126 S C 1.006 175.609 174.600 0.006 0.000 1.008 126 S CA -0.378 57.830 58.200 0.013 0.000 0.939 126 S CB -0.596 62.610 63.200 0.010 0.000 0.865 126 S HN 0.346 nan 8.310 nan 0.000 0.499 127 I N -0.388 120.188 120.570 0.009 0.000 2.953 127 I HA 0.501 4.671 4.170 -0.000 0.000 0.325 127 I C -3.036 173.084 176.117 0.005 0.000 1.421 127 I CA -2.350 58.947 61.300 -0.004 0.000 0.845 127 I CB 1.153 39.138 38.000 -0.025 0.000 2.186 127 I HN -0.163 nan 8.210 nan 0.000 0.604 128 P HA 0.219 nan 4.420 nan 0.000 0.271 128 P C -1.495 175.814 177.300 0.015 0.000 1.218 128 P CA -0.552 62.559 63.100 0.019 0.000 0.780 128 P CB 0.496 32.208 31.700 0.020 0.000 0.901 129 P HA -0.072 nan 4.420 nan 0.000 0.215 129 P C 0.525 177.849 177.300 0.040 0.000 1.157 129 P CA 0.665 63.785 63.100 0.033 0.000 0.863 129 P CB -0.428 31.293 31.700 0.036 0.000 0.787 130 A N 1.121 123.966 122.820 0.041 0.000 2.622 130 A HA 0.167 4.487 4.320 -0.000 0.000 0.235 130 A C 0.705 178.324 177.584 0.057 0.000 1.013 130 A CA 0.970 53.039 52.037 0.053 0.000 0.765 130 A CB -0.700 18.322 19.000 0.036 0.000 0.921 130 A HN 0.516 nan 8.150 nan 0.000 0.506 131 T N -0.022 114.578 114.554 0.077 0.000 2.932 131 T HA 0.766 5.116 4.350 -0.000 0.000 0.289 131 T C -0.289 174.482 174.700 0.119 0.000 1.039 131 T CA -0.670 61.481 62.100 0.086 0.000 1.024 131 T CB 1.299 70.215 68.868 0.080 0.000 1.090 131 T HN 0.642 nan 8.240 nan 0.000 0.496 132 I N 0.476 121.128 120.570 0.137 0.000 2.533 132 I HA 0.537 4.707 4.170 -0.000 0.000 0.290 132 I C -0.317 175.914 176.117 0.190 0.000 1.056 132 I CA -0.945 60.474 61.300 0.199 0.000 1.057 132 I CB 2.212 40.360 38.000 0.246 0.000 1.240 132 I HN 0.632 nan 8.210 nan 0.000 0.423 133 E N 2.359 122.679 120.200 0.200 0.000 2.235 133 E HA 0.616 4.966 4.350 -0.000 0.000 0.265 133 E C -0.771 175.980 176.600 0.251 0.000 0.940 133 E CA -0.819 55.719 56.400 0.230 0.000 0.819 133 E CB 2.590 32.427 29.700 0.227 0.000 1.206 133 E HN 0.602 nan 8.360 nan 0.000 0.409 134 T N 1.506 116.289 114.554 0.381 0.000 3.050 134 T HA 0.505 4.855 4.350 -0.000 0.000 0.310 134 T C -1.694 173.280 174.700 0.457 0.000 0.978 134 T CA -0.618 61.703 62.100 0.368 0.000 1.013 134 T CB 0.039 69.120 68.868 0.354 0.000 1.000 134 T HN 0.188 nan 8.240 nan 0.000 0.447 135 F N 3.664 123.447 119.950 -0.278 0.000 2.507 135 F HA 0.569 5.096 4.527 0.000 0.000 0.327 135 F C 0.553 175.825 175.800 -0.881 0.000 1.068 135 F CA -1.809 55.949 58.000 -0.403 0.000 0.965 135 F CB 1.555 40.358 39.000 -0.329 0.000 1.192 135 F HN 0.568 nan 8.300 nan 0.000 0.476 136 N N 1.736 120.083 118.700 -0.588 0.000 2.479 136 N HA 0.093 4.833 4.740 -0.000 0.000 0.285 136 N C 0.601 175.920 175.510 -0.317 0.000 1.075 136 N CA -0.033 52.574 53.050 -0.738 0.000 0.967 136 N CB 1.194 39.602 38.487 -0.132 0.000 1.137 136 N HN 0.715 nan 8.380 nan 0.000 0.472 137 E N 2.405 122.456 120.200 -0.248 0.000 2.070 137 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 137 E C 1.591 178.159 176.600 -0.053 0.000 1.004 137 E CA 1.918 58.251 56.400 -0.112 0.000 0.805 137 E CB -0.177 29.500 29.700 -0.038 0.000 0.744 137 E HN 0.780 nan 8.360 nan 0.000 0.451 138 A N 1.558 124.360 122.820 -0.029 0.000 1.948 138 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 138 A C 2.408 179.971 177.584 -0.036 0.000 1.177 138 A CA 1.867 53.894 52.037 -0.017 0.000 0.636 138 A CB -0.671 18.332 19.000 0.004 0.000 0.815 138 A HN 0.314 nan 8.150 nan 0.000 0.449 139 A N -1.287 121.502 122.820 -0.052 0.000 2.070 139 A HA 0.109 4.429 4.320 -0.000 0.000 0.220 139 A C 1.723 179.281 177.584 -0.044 0.000 1.159 139 A CA 1.526 53.523 52.037 -0.065 0.000 0.656 139 A CB -0.309 18.625 19.000 -0.109 0.000 0.800 139 A HN 0.422 nan 8.150 nan 0.000 0.453 140 L N -1.232 119.975 121.223 -0.027 0.000 2.616 140 L HA 0.106 4.446 4.340 -0.000 0.000 0.229 140 L C 2.005 178.844 176.870 -0.053 0.000 1.110 140 L CA 0.407 55.241 54.840 -0.010 0.000 0.884 140 L CB 0.005 42.071 42.059 0.011 0.000 1.115 140 L HN 0.108 nan 8.230 nan 0.000 0.481 141 V N -1.072 118.807 119.914 -0.058 0.000 2.380 141 V HA -0.193 3.927 4.120 -0.000 0.000 0.251 141 V C 0.971 176.993 176.094 -0.121 0.000 1.063 141 V CA 1.020 63.272 62.300 -0.081 0.000 1.055 141 V CB -0.442 31.348 31.823 -0.056 0.000 0.657 141 V HN 0.139 nan 8.190 nan 0.000 0.455 142 V N 0.563 120.414 119.914 -0.105 0.000 2.540 142 V HA 0.384 4.504 4.120 -0.000 0.000 0.302 142 V C -0.226 175.789 176.094 -0.132 0.000 1.035 142 V CA -0.837 61.384 62.300 -0.132 0.000 0.873 142 V CB 1.789 33.553 31.823 -0.098 0.000 0.992 142 V HN 0.376 nan 8.190 nan 0.000 0.428 143 N N 3.588 122.161 118.700 -0.212 0.000 2.408 143 N HA 0.232 4.972 4.740 -0.000 0.000 0.257 143 N C 1.019 176.452 175.510 -0.129 0.000 1.064 143 N CA -0.287 52.655 53.050 -0.179 0.000 0.952 143 N CB 1.156 39.422 38.487 -0.369 0.000 1.093 143 N HN 0.719 nan 8.380 nan 0.000 0.490 144 I N 1.195 121.702 120.570 -0.106 0.000 2.353 144 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 144 I C 1.826 177.914 176.117 -0.049 0.000 1.119 144 I CA 1.129 62.379 61.300 -0.085 0.000 1.417 144 I CB -0.931 36.993 38.000 -0.126 0.000 1.078 144 I HN 0.449 nan 8.210 nan 0.000 0.421 145 T N -1.526 112.922 114.554 -0.178 0.000 2.969 145 T HA -0.218 4.132 4.350 -0.000 0.000 0.271 145 T C 1.171 175.886 174.700 0.024 0.000 1.127 145 T CA 1.521 63.512 62.100 -0.182 0.000 1.102 145 T CB -0.967 67.600 68.868 -0.503 0.000 0.855 145 T HN 0.519 nan 8.240 nan 0.000 0.536 146 H N -0.036 118.981 119.070 -0.088 0.000 2.567 146 H HA 0.369 4.925 4.556 -0.000 0.000 0.294 146 H C 0.035 175.360 175.328 -0.006 0.000 1.050 146 H CA -0.702 55.319 56.048 -0.045 0.000 1.168 146 H CB -0.563 29.174 29.762 -0.042 0.000 1.422 146 H HN 0.567 nan 8.280 nan 0.000 0.562 147 H N -0.117 118.967 119.070 0.023 0.000 2.487 147 H HA 0.087 4.643 4.556 -0.000 0.000 0.333 147 H C 1.482 176.804 175.328 -0.010 0.000 1.114 147 H CA -0.191 55.856 56.048 -0.000 0.000 1.310 147 H CB 0.920 30.670 29.762 -0.020 0.000 1.462 147 H HN 0.244 nan 8.280 nan 0.000 0.516 148 E N 2.878 122.622 120.200 -0.760 0.000 2.136 148 E HA -0.229 4.121 4.350 -0.000 0.000 0.208 148 E C 1.213 177.667 176.600 -0.244 0.000 1.035 148 E CA 2.038 58.159 56.400 -0.465 0.000 0.838 148 E CB 0.025 29.410 29.700 -0.525 0.000 0.748 148 E HN 0.699 nan 8.360 nan 0.000 0.459 149 L N 0.279 121.410 121.223 -0.154 0.000 2.509 149 L HA 0.075 4.415 4.340 -0.000 0.000 0.222 149 L C 0.319 177.248 176.870 0.098 0.000 1.123 149 L CA -0.180 54.703 54.840 0.073 0.000 0.856 149 L CB 0.529 42.708 42.059 0.200 0.000 0.985 149 L HN -0.071 nan 8.230 nan 0.000 0.456 150 V N 3.159 123.139 119.914 0.111 0.000 2.353 150 V HA 0.199 4.319 4.120 -0.000 0.000 0.264 150 V C -1.636 174.497 176.094 0.065 0.000 1.049 150 V CA -1.417 60.940 62.300 0.095 0.000 0.896 150 V CB 0.470 32.337 31.823 0.073 0.000 1.025 150 V HN 0.086 nan 8.190 nan 0.000 0.475 151 P HA 0.147 nan 4.420 nan 0.000 0.272 151 P C -0.519 176.818 177.300 0.062 0.000 1.223 151 P CA -0.602 62.504 63.100 0.009 0.000 0.784 151 P CB 0.834 32.496 31.700 -0.063 0.000 0.923 152 K N 2.696 123.102 120.400 0.010 0.000 2.349 152 K HA 0.133 4.453 4.320 -0.000 0.000 0.288 152 K C -0.447 176.176 176.600 0.040 0.000 1.058 152 K CA -0.222 56.101 56.287 0.060 0.000 0.953 152 K CB 0.073 32.578 32.500 0.008 0.000 0.997 152 K HN 0.420 nan 8.250 nan 0.000 0.477 153 H N 2.513 121.566 119.070 -0.029 0.000 2.490 153 H HA 0.575 5.131 4.556 -0.000 0.000 0.354 153 H C -0.312 175.019 175.328 0.005 0.000 1.365 153 H CA -0.588 55.450 56.048 -0.017 0.000 1.413 153 H CB 0.897 30.660 29.762 0.002 0.000 1.631 153 H HN 0.544 nan 8.280 nan 0.000 0.607 154 I N 0.393 121.052 120.570 0.148 0.000 2.715 154 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 154 I C -0.633 175.566 176.117 0.137 0.000 1.371 154 I CA -0.617 60.754 61.300 0.118 0.000 1.056 154 I CB 1.899 39.942 38.000 0.073 0.000 1.339 154 I HN 0.329 nan 8.210 nan 0.000 0.425 155 R N 5.205 125.799 120.500 0.156 0.000 2.582 155 R HA 0.640 4.980 4.340 -0.000 0.000 0.271 155 R C -1.017 175.432 176.300 0.248 0.000 1.078 155 R CA -0.345 55.864 56.100 0.182 0.000 1.127 155 R CB 0.798 31.180 30.300 0.136 0.000 1.038 155 R HN 0.425 nan 8.270 nan 0.000 0.500 156 L N 1.561 122.920 121.223 0.227 0.000 2.346 156 L HA 0.325 4.665 4.340 -0.000 0.000 0.276 156 L C 0.336 177.313 176.870 0.179 0.000 1.006 156 L CA -0.947 54.001 54.840 0.179 0.000 0.817 156 L CB 2.002 44.145 42.059 0.140 0.000 1.272 156 L HN 0.775 nan 8.230 nan 0.000 0.421 157 S N 0.111 115.839 115.700 0.048 0.000 2.566 157 S HA -0.051 4.419 4.470 -0.000 0.000 0.280 157 S C 1.190 175.816 174.600 0.043 0.000 1.343 157 S CA -0.094 58.098 58.200 -0.013 0.000 1.036 157 S CB 0.919 63.995 63.200 -0.208 0.000 0.866 157 S HN 0.791 nan 8.310 nan 0.000 0.526 158 S N -0.084 115.652 115.700 0.059 0.000 2.595 158 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 158 S C 0.632 175.242 174.600 0.016 0.000 0.974 158 S CA 0.746 58.974 58.200 0.048 0.000 0.942 158 S CB -0.475 62.757 63.200 0.053 0.000 0.766 158 S HN 0.750 nan 8.310 nan 0.000 0.536 159 D N 1.493 121.889 120.400 -0.006 0.000 2.414 159 D HA 0.017 4.657 4.640 -0.000 0.000 0.237 159 D C 1.845 178.131 176.300 -0.024 0.000 0.975 159 D CA 0.619 54.606 54.000 -0.022 0.000 0.917 159 D CB -0.208 40.566 40.800 -0.043 0.000 1.061 159 D HN 0.501 nan 8.370 nan 0.000 0.480 160 E N 1.409 121.594 120.200 -0.026 0.000 2.147 160 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 160 E C 2.055 178.655 176.600 -0.001 0.000 1.005 160 E CA 1.101 57.494 56.400 -0.012 0.000 0.810 160 E CB 0.049 29.751 29.700 0.004 0.000 0.736 160 E HN 0.162 nan 8.360 nan 0.000 0.460 161 K N 1.291 121.699 120.400 0.014 0.000 1.991 161 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 161 K C 2.318 178.908 176.600 -0.018 0.000 1.045 161 K CA 1.288 57.581 56.287 0.009 0.000 0.937 161 K CB -0.134 32.389 32.500 0.037 0.000 0.720 161 K HN -0.082 nan 8.250 nan 0.000 0.438 162 R N 0.569 121.063 120.500 -0.010 0.000 2.154 162 R HA -0.233 4.107 4.340 -0.000 0.000 0.248 162 R C 1.972 178.251 176.300 -0.036 0.000 1.155 162 R CA 2.077 58.167 56.100 -0.017 0.000 0.979 162 R CB -0.187 30.106 30.300 -0.011 0.000 0.869 162 R HN 0.289 nan 8.270 nan 0.000 0.452 163 E N 0.702 120.874 120.200 -0.047 0.000 2.006 163 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 163 E C 1.865 178.404 176.600 -0.103 0.000 0.993 163 E CA 1.296 57.654 56.400 -0.069 0.000 0.808 163 E CB -0.481 29.179 29.700 -0.066 0.000 0.764 163 E HN 0.278 nan 8.360 nan 0.000 0.449 164 L N 0.624 121.775 121.223 -0.120 0.000 2.030 164 L HA -0.245 4.095 4.340 -0.000 0.000 0.222 164 L C 2.263 179.069 176.870 -0.106 0.000 1.082 164 L CA 2.019 56.747 54.840 -0.187 0.000 0.785 164 L CB -0.717 41.176 42.059 -0.278 0.000 0.895 164 L HN 0.348 nan 8.230 nan 0.000 0.439 165 L N -0.940 120.244 121.223 -0.064 0.000 2.191 165 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 165 L C 2.610 179.468 176.870 -0.019 0.000 1.103 165 L CA 1.623 56.452 54.840 -0.019 0.000 0.769 165 L CB -0.716 41.335 42.059 -0.013 0.000 0.908 165 L HN 0.418 nan 8.230 nan 0.000 0.438 166 K N 0.377 120.746 120.400 -0.052 0.000 2.031 166 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 166 K C 1.872 178.420 176.600 -0.087 0.000 1.049 166 K CA 0.750 57.004 56.287 -0.056 0.000 0.939 166 K CB 0.154 32.618 32.500 -0.060 0.000 0.717 166 K HN 0.086 nan 8.250 nan 0.000 0.438 167 R N -0.095 120.303 120.500 -0.170 0.000 2.343 167 R HA -0.065 4.275 4.340 -0.000 0.000 0.202 167 R C 0.245 176.273 176.300 -0.453 0.000 1.023 167 R CA 0.739 56.653 56.100 -0.311 0.000 1.084 167 R CB -0.358 29.691 30.300 -0.418 0.000 0.956 167 R HN 0.480 nan 8.270 nan 0.000 0.478 168 Y N -0.735 119.527 120.300 -0.063 0.000 2.858 168 Y HA 0.207 4.757 4.550 0.000 0.000 0.270 168 Y C 0.027 175.905 175.900 -0.038 0.000 1.063 168 Y CA -0.759 57.309 58.100 -0.052 0.000 1.263 168 Y CB 0.703 39.116 38.460 -0.079 0.000 1.378 168 Y HN -0.077 nan 8.280 nan 0.000 0.578 169 R N 1.122 121.670 120.500 0.080 0.000 3.322 169 R HA -0.204 4.136 4.340 -0.000 0.000 0.253 169 R C -0.882 175.446 176.300 0.048 0.000 0.987 169 R CA 0.548 56.675 56.100 0.045 0.000 0.666 169 R CB -2.360 27.963 30.300 0.038 0.000 1.072 169 R HN 0.311 nan 8.270 nan 0.000 0.447 170 L N 0.223 121.477 121.223 0.050 0.000 2.387 170 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 170 L C 0.765 177.645 176.870 0.017 0.000 1.059 170 L CA -1.016 53.843 54.840 0.032 0.000 0.801 170 L CB 0.832 42.909 42.059 0.029 0.000 1.223 170 L HN -0.058 nan 8.230 nan 0.000 0.456 171 K N 0.504 120.912 120.400 0.013 0.000 2.354 171 K HA 0.349 4.669 4.320 -0.000 0.000 0.238 171 K C 0.543 177.150 176.600 0.011 0.000 1.068 171 K CA -0.680 55.613 56.287 0.011 0.000 0.925 171 K CB 0.756 33.262 32.500 0.011 0.000 1.286 171 K HN 0.428 nan 8.250 nan 0.000 0.500 172 E N 0.526 120.734 120.200 0.013 0.000 2.158 172 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 172 E C 1.470 178.080 176.600 0.016 0.000 0.982 172 E CA 1.083 57.493 56.400 0.016 0.000 0.823 172 E CB 0.121 29.832 29.700 0.019 0.000 0.766 172 E HN 0.606 nan 8.360 nan 0.000 0.468 173 S N 0.852 116.561 115.700 0.014 0.000 2.442 173 S HA -0.184 4.286 4.470 -0.000 0.000 0.236 173 S C 1.669 176.276 174.600 0.011 0.000 1.007 173 S CA 0.795 59.003 58.200 0.013 0.000 0.965 173 S CB -0.187 63.020 63.200 0.012 0.000 0.773 173 S HN 0.233 nan 8.310 nan 0.000 0.504 174 Q N 0.376 120.182 119.800 0.009 0.000 2.365 174 Q HA 0.376 4.716 4.340 -0.000 0.000 0.203 174 Q C -0.300 175.701 176.000 0.000 0.000 0.929 174 Q CA 0.038 55.843 55.803 0.004 0.000 0.948 174 Q CB -0.002 28.738 28.738 0.002 0.000 1.043 174 Q HN 0.540 nan 8.270 nan 0.000 0.505 175 L N 1.369 122.598 121.223 0.009 0.000 2.325 175 L HA 0.419 4.759 4.340 -0.000 0.000 0.278 175 L C -2.272 174.615 176.870 0.027 0.000 1.023 175 L CA -2.442 52.408 54.840 0.016 0.000 0.811 175 L CB 1.305 43.380 42.059 0.027 0.000 1.249 175 L HN -0.188 nan 8.230 nan 0.000 0.431 176 P HA 0.109 nan 4.420 nan 0.000 0.265 176 P C -1.101 176.225 177.300 0.043 0.000 1.193 176 P CA 0.105 63.227 63.100 0.036 0.000 0.765 176 P CB 0.441 32.165 31.700 0.040 0.000 0.823 177 R N 2.671 123.194 120.500 0.037 0.000 2.604 177 R HA 0.660 5.000 4.340 -0.000 0.000 0.287 177 R C -0.186 176.140 176.300 0.044 0.000 0.970 177 R CA -0.986 55.139 56.100 0.041 0.000 0.946 177 R CB 1.677 31.996 30.300 0.033 0.000 1.127 177 R HN 0.475 nan 8.270 nan 0.000 0.473 178 I N 1.166 121.767 120.570 0.052 0.000 2.530 178 I HA 0.171 4.341 4.170 -0.000 0.000 0.297 178 I C -0.333 175.809 176.117 0.041 0.000 1.011 178 I CA -0.742 60.591 61.300 0.056 0.000 1.107 178 I CB 1.830 39.879 38.000 0.082 0.000 1.285 178 I HN 0.442 nan 8.210 nan 0.000 0.436 179 Q N 5.885 125.703 119.800 0.030 0.000 2.314 179 Q HA 0.150 4.490 4.340 -0.000 0.000 0.258 179 Q C 0.748 176.756 176.000 0.014 0.000 0.954 179 Q CA -0.129 55.685 55.803 0.018 0.000 0.890 179 Q CB 1.625 30.368 28.738 0.008 0.000 1.210 179 Q HN 0.635 nan 8.270 nan 0.000 0.410 180 R N 2.337 122.846 120.500 0.015 0.000 2.103 180 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 180 R C 1.316 177.616 176.300 0.000 0.000 1.142 180 R CA 1.910 58.019 56.100 0.014 0.000 0.960 180 R CB -0.089 30.221 30.300 0.017 0.000 0.858 180 R HN 0.699 nan 8.270 nan 0.000 0.439 181 A N 0.621 123.434 122.820 -0.010 0.000 2.302 181 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 181 A C -0.114 177.442 177.584 -0.046 0.000 1.243 181 A CA -0.185 51.833 52.037 -0.032 0.000 0.856 181 A CB -0.190 18.792 19.000 -0.030 0.000 0.893 181 A HN 0.325 nan 8.150 nan 0.000 0.491 182 D N 0.598 120.979 120.400 -0.031 0.000 2.450 182 D HA 0.085 4.725 4.640 -0.000 0.000 0.247 182 D C -1.442 174.818 176.300 -0.067 0.000 1.162 182 D CA -1.532 52.444 54.000 -0.039 0.000 0.879 182 D CB 1.128 41.918 40.800 -0.016 0.000 1.163 182 D HN 0.002 nan 8.370 nan 0.000 0.472 183 P HA -0.254 nan 4.420 nan 0.000 0.219 183 P C 1.502 178.742 177.300 -0.099 0.000 1.159 183 P CA 1.204 64.238 63.100 -0.109 0.000 0.944 183 P CB 0.205 31.838 31.700 -0.112 0.000 0.792 184 V N -0.677 119.144 119.914 -0.155 0.000 2.427 184 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 184 V C 2.439 178.465 176.094 -0.113 0.000 1.051 184 V CA 2.012 64.173 62.300 -0.232 0.000 1.048 184 V CB -1.903 29.569 31.823 -0.586 0.000 0.666 184 V HN 0.130 nan 8.190 nan 0.000 0.456 185 A N 0.088 122.857 122.820 -0.085 0.000 1.978 185 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 185 A C 2.217 179.815 177.584 0.023 0.000 1.170 185 A CA 1.765 53.793 52.037 -0.015 0.000 0.636 185 A CB -0.437 18.562 19.000 -0.002 0.000 0.810 185 A HN 0.531 nan 8.150 nan 0.000 0.448 186 L N -2.810 118.422 121.223 0.014 0.000 2.049 186 L HA -0.121 4.219 4.340 -0.000 0.000 0.203 186 L C 2.491 179.471 176.870 0.184 0.000 1.074 186 L CA 1.571 56.436 54.840 0.043 0.000 0.749 186 L CB -0.962 41.019 42.059 -0.130 0.000 0.907 186 L HN 0.463 nan 8.230 nan 0.000 0.439 187 Y N 1.391 121.707 120.300 0.027 0.000 2.062 187 Y HA -0.310 4.240 4.550 -0.000 0.000 0.273 187 Y C 2.188 178.114 175.900 0.042 0.000 1.206 187 Y CA 1.880 60.025 58.100 0.075 0.000 1.125 187 Y CB -0.242 38.210 38.460 -0.013 0.000 0.951 187 Y HN 0.044 nan 8.280 nan 0.000 0.501 188 L N -0.496 120.825 121.223 0.163 0.000 2.591 188 L HA 0.223 4.563 4.340 -0.000 0.000 0.228 188 L C 1.323 178.191 176.870 -0.004 0.000 1.133 188 L CA 0.346 55.206 54.840 0.034 0.000 0.880 188 L CB -0.906 41.190 42.059 0.062 0.000 1.033 188 L HN 0.431 nan 8.230 nan 0.000 0.450 189 G N 1.896 110.725 108.800 0.048 0.000 2.386 189 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.295 189 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.295 189 G C 0.169 175.084 174.900 0.025 0.000 0.979 189 G CA 0.030 45.160 45.100 0.049 0.000 1.193 189 G HN 0.247 nan 8.290 nan 0.000 0.508 190 L N -0.807 120.436 121.223 0.035 0.000 2.476 190 L HA 0.513 4.853 4.340 -0.000 0.000 0.255 190 L C 1.011 177.904 176.870 0.038 0.000 1.218 190 L CA 0.143 55.004 54.840 0.035 0.000 0.819 190 L CB 0.564 42.650 42.059 0.046 0.000 1.119 190 L HN 0.335 nan 8.230 nan 0.000 0.485 191 K N 0.361 120.785 120.400 0.041 0.000 2.502 191 K HA 0.291 4.611 4.320 -0.000 0.000 0.257 191 K C -0.981 175.645 176.600 0.044 0.000 0.938 191 K CA -1.016 55.296 56.287 0.042 0.000 0.819 191 K CB 2.105 34.629 32.500 0.041 0.000 1.333 191 K HN 0.362 nan 8.250 nan 0.000 0.434 192 R N 1.164 121.688 120.500 0.040 0.000 2.976 192 R HA -0.130 4.210 4.340 -0.000 0.000 0.354 192 R C 0.387 176.711 176.300 0.040 0.000 0.794 192 R CA 1.953 58.076 56.100 0.038 0.000 1.085 192 R CB -0.892 29.428 30.300 0.033 0.000 0.896 192 R HN 0.973 nan 8.270 nan 0.000 0.393 193 G N 3.026 111.853 108.800 0.044 0.000 2.541 193 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.201 193 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.201 193 G C -0.228 174.706 174.900 0.057 0.000 1.026 193 G CA -0.277 44.851 45.100 0.046 0.000 0.687 193 G HN 0.599 nan 8.290 nan 0.000 0.492 194 E N 0.880 121.117 120.200 0.063 0.000 2.452 194 E HA 0.371 4.721 4.350 -0.000 0.000 0.261 194 E C -0.169 176.483 176.600 0.087 0.000 0.987 194 E CA 0.205 56.652 56.400 0.078 0.000 0.926 194 E CB 1.714 31.458 29.700 0.073 0.000 0.934 194 E HN 0.171 nan 8.360 nan 0.000 0.452 195 V N 4.169 124.145 119.914 0.103 0.000 2.483 195 V HA 0.232 4.352 4.120 -0.000 0.000 0.295 195 V C 0.157 176.337 176.094 0.144 0.000 1.035 195 V CA -0.623 61.749 62.300 0.121 0.000 0.896 195 V CB 1.853 33.751 31.823 0.125 0.000 0.986 195 V HN 0.372 nan 8.190 nan 0.000 0.447 196 V N 4.387 124.387 119.914 0.143 0.000 2.630 196 V HA 0.486 4.606 4.120 -0.000 0.000 0.305 196 V C -0.077 176.066 176.094 0.082 0.000 1.046 196 V CA -0.825 61.555 62.300 0.133 0.000 0.934 196 V CB 1.973 33.894 31.823 0.164 0.000 1.003 196 V HN 0.884 nan 8.190 nan 0.000 0.451 197 K N 4.316 124.721 120.400 0.008 0.000 2.367 197 K HA 0.588 4.908 4.320 -0.000 0.000 0.263 197 K C -1.332 175.099 176.600 -0.281 0.000 1.000 197 K CA -0.531 55.632 56.287 -0.207 0.000 0.891 197 K CB 0.904 33.310 32.500 -0.156 0.000 1.117 197 K HN 0.489 nan 8.250 nan 0.000 0.443 198 I N 5.327 125.655 120.570 -0.403 0.000 2.396 198 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 198 I C -0.183 175.716 176.117 -0.364 0.000 0.999 198 I CA -0.311 60.732 61.300 -0.429 0.000 1.310 198 I CB 1.302 39.017 38.000 -0.475 0.000 1.404 198 I HN 0.519 nan 8.210 nan 0.000 0.496 199 I N 6.566 126.981 120.570 -0.259 0.000 2.439 199 I HA 0.454 4.624 4.170 -0.000 0.000 0.283 199 I C -0.270 175.778 176.117 -0.116 0.000 1.023 199 I CA -0.649 60.537 61.300 -0.190 0.000 1.100 199 I CB 0.931 38.846 38.000 -0.141 0.000 1.238 199 I HN 0.640 nan 8.210 nan 0.000 0.445 200 R N 4.850 125.307 120.500 -0.071 0.000 2.803 200 R HA 0.622 4.962 4.340 -0.000 0.000 0.276 200 R C -1.034 175.277 176.300 0.019 0.000 0.978 200 R CA -1.110 54.979 56.100 -0.018 0.000 0.939 200 R CB 1.674 31.979 30.300 0.007 0.000 1.179 200 R HN 0.141 nan 8.270 nan 0.000 0.472 201 K N 1.199 121.603 120.400 0.007 0.000 2.326 201 K HA 0.170 4.490 4.320 -0.000 0.000 0.275 201 K C -0.475 176.137 176.600 0.020 0.000 1.018 201 K CA -0.135 56.159 56.287 0.011 0.000 0.962 201 K CB 1.509 34.006 32.500 -0.005 0.000 0.953 201 K HN 0.605 nan 8.250 nan 0.000 0.475 202 S N 0.738 116.451 115.700 0.021 0.000 2.500 202 S HA 0.146 4.616 4.470 -0.000 0.000 0.301 202 S C 0.620 175.212 174.600 -0.013 0.000 1.092 202 S CA -0.755 57.447 58.200 0.002 0.000 1.030 202 S CB 0.779 63.985 63.200 0.010 0.000 1.031 202 S HN 0.548 nan 8.310 nan 0.000 0.483 203 E N 1.814 121.998 120.200 -0.026 0.000 2.502 203 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 203 E C 1.163 177.746 176.600 -0.028 0.000 1.062 203 E CA 0.567 56.953 56.400 -0.024 0.000 0.867 203 E CB 0.096 29.781 29.700 -0.026 0.000 0.888 203 E HN 0.502 nan 8.360 nan 0.000 0.510 204 T N -0.393 114.138 114.554 -0.037 0.000 3.056 204 T HA 0.025 4.375 4.350 -0.000 0.000 0.241 204 T C 1.686 176.372 174.700 -0.024 0.000 1.006 204 T CA 0.932 63.009 62.100 -0.039 0.000 1.115 204 T CB 0.089 68.917 68.868 -0.066 0.000 0.939 204 T HN 0.236 nan 8.240 nan 0.000 0.462 205 S N -1.269 114.422 115.700 -0.015 0.000 2.787 205 S HA 0.545 5.015 4.470 -0.000 0.000 0.255 205 S C 1.646 176.258 174.600 0.019 0.000 1.051 205 S CA 0.684 58.888 58.200 0.007 0.000 1.124 205 S CB 0.417 63.630 63.200 0.022 0.000 1.104 205 S HN 1.002 nan 8.310 nan 0.000 0.623 206 G N 2.160 110.969 108.800 0.014 0.000 3.206 206 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 206 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 206 G C -0.037 174.879 174.900 0.027 0.000 1.350 206 G CA -0.006 45.103 45.100 0.016 0.000 0.836 206 G HN 0.625 nan 8.290 nan 0.000 0.548 207 R N -0.485 120.044 120.500 0.048 0.000 2.673 207 R HA 0.670 5.010 4.340 -0.000 0.000 0.281 207 R C -1.816 174.562 176.300 0.130 0.000 0.991 207 R CA -0.678 55.455 56.100 0.056 0.000 0.896 207 R CB 2.106 32.421 30.300 0.025 0.000 1.201 207 R HN 0.467 nan 8.270 nan 0.000 0.457 208 Y N 0.399 120.673 120.300 -0.043 0.000 2.421 208 Y HA 0.552 5.102 4.550 -0.000 0.000 0.339 208 Y C -1.192 174.660 175.900 -0.080 0.000 0.996 208 Y CA -1.003 57.069 58.100 -0.046 0.000 1.046 208 Y CB 2.006 40.439 38.460 -0.046 0.000 1.226 208 Y HN 0.834 nan 8.280 nan 0.000 0.445 209 A N 3.895 126.287 122.820 -0.714 0.000 2.366 209 A HA 0.644 4.964 4.320 -0.000 0.000 0.272 209 A C -0.404 176.545 177.584 -1.059 0.000 1.135 209 A CA 0.107 51.730 52.037 -0.690 0.000 0.804 209 A CB 0.340 19.154 19.000 -0.309 0.000 1.064 209 A HN 0.725 nan 8.150 nan 0.000 0.499 210 S N 1.398 116.566 115.700 -0.886 0.000 2.572 210 S HA 0.656 5.126 4.470 -0.000 0.000 0.274 210 S C -1.617 172.588 174.600 -0.659 0.000 1.150 210 S CA -0.453 57.361 58.200 -0.645 0.000 0.944 210 S CB 0.430 63.385 63.200 -0.409 0.000 1.071 210 S HN 0.508 nan 8.310 nan 0.000 0.479 211 Y N 2.379 122.602 120.300 -0.128 0.000 2.446 211 Y HA 0.735 5.285 4.550 -0.000 0.000 0.338 211 Y C 0.728 176.604 175.900 -0.040 0.000 1.055 211 Y CA -1.017 57.043 58.100 -0.066 0.000 1.101 211 Y CB 1.231 39.673 38.460 -0.030 0.000 1.221 211 Y HN 0.369 nan 8.280 nan 0.000 0.460 212 R N 2.540 123.115 120.500 0.125 0.000 2.538 212 R HA 0.452 4.792 4.340 -0.000 0.000 0.292 212 R C -1.220 175.142 176.300 0.103 0.000 1.008 212 R CA -0.704 55.450 56.100 0.090 0.000 0.896 212 R CB 2.753 33.092 30.300 0.065 0.000 1.187 212 R HN 0.851 nan 8.270 nan 0.000 0.440 213 I N 0.951 121.571 120.570 0.083 0.000 2.783 213 I HA 0.297 4.467 4.170 -0.000 0.000 0.312 213 I C -0.104 176.052 176.117 0.064 0.000 0.988 213 I CA -0.507 60.838 61.300 0.075 0.000 1.182 213 I CB 1.569 39.605 38.000 0.059 0.000 1.368 213 I HN 0.559 nan 8.210 nan 0.000 0.511 214 C N 6.484 125.820 119.300 0.060 0.000 2.398 214 C HA 0.524 4.984 4.460 -0.000 0.000 0.364 214 C C 0.420 175.434 174.990 0.041 0.000 1.219 214 C CA -0.721 58.328 59.018 0.051 0.000 2.312 214 C CB 0.790 28.561 27.740 0.052 0.000 2.428 214 C HN 0.681 nan 8.230 nan 0.000 0.564 215 M N 0.000 119.621 119.600 0.035 0.000 2.572 215 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 215 M CA 0.000 55.317 55.300 0.028 0.000 0.988 215 M CB 0.000 32.614 32.600 0.024 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411