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 3e2w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRXXX XXXXXXXXXX XXXTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV FDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 D N 1.100 121.513 120.400 0.021 0.000 5.151 2 D HA -0.279 4.361 4.640 -0.000 0.000 0.243 2 D C 1.303 177.614 176.300 0.018 0.000 1.563 2 D CA 3.184 57.195 54.000 0.019 0.000 0.858 2 D CB -0.540 40.266 40.800 0.010 0.000 0.880 2 D HN 0.618 nan 8.370 nan 0.000 0.721 3 K N -0.531 119.874 120.400 0.008 0.000 2.103 3 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 3 K C 2.127 178.724 176.600 -0.005 0.000 1.048 3 K CA 0.978 57.264 56.287 -0.003 0.000 0.930 3 K CB -0.032 32.461 32.500 -0.012 0.000 0.716 3 K HN 0.246 nan 8.250 nan 0.000 0.444 4 I N 1.627 122.204 120.570 0.012 0.000 2.235 4 I HA -0.181 3.989 4.170 -0.000 0.000 0.241 4 I C 1.964 178.142 176.117 0.101 0.000 1.085 4 I CA 1.331 62.645 61.300 0.022 0.000 1.378 4 I CB -0.951 37.082 38.000 0.056 0.000 1.076 4 I HN 0.120 nan 8.210 nan 0.000 0.415 5 K N 0.453 120.926 120.400 0.122 0.000 2.113 5 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 5 K C 2.113 178.791 176.600 0.131 0.000 1.047 5 K CA 1.647 58.023 56.287 0.148 0.000 0.928 5 K CB -0.186 32.358 32.500 0.073 0.000 0.716 5 K HN 0.202 nan 8.250 nan 0.000 0.446 6 Q N 1.126 120.970 119.800 0.073 0.000 2.046 6 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 6 Q C 1.955 177.984 176.000 0.048 0.000 0.975 6 Q CA 1.143 56.977 55.803 0.052 0.000 0.836 6 Q CB -0.285 28.466 28.738 0.022 0.000 0.896 6 Q HN 0.168 nan 8.270 nan 0.000 0.428 7 L N -0.224 121.000 121.223 0.001 0.000 2.013 7 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 7 L C 2.052 178.878 176.870 -0.073 0.000 1.073 7 L CA 1.897 56.684 54.840 -0.088 0.000 0.753 7 L CB -1.063 40.877 42.059 -0.199 0.000 0.890 7 L HN 0.311 nan 8.230 nan 0.000 0.432 8 F N -0.118 119.845 119.950 0.021 0.000 2.134 8 F HA -0.183 4.343 4.527 -0.000 0.000 0.299 8 F C 2.553 178.410 175.800 0.094 0.000 1.097 8 F CA 1.355 59.386 58.000 0.051 0.000 1.264 8 F CB -0.876 38.142 39.000 0.030 0.000 1.001 8 F HN 0.145 nan 8.300 nan 0.000 0.479 9 A N 0.432 123.401 122.820 0.248 0.000 1.865 9 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 9 A C 2.140 179.845 177.584 0.202 0.000 1.191 9 A CA 2.028 54.176 52.037 0.185 0.000 0.623 9 A CB -0.946 18.118 19.000 0.107 0.000 0.826 9 A HN 0.373 nan 8.150 nan 0.000 0.444 10 N N 0.706 119.488 118.700 0.136 0.000 2.021 10 N HA -0.229 4.511 4.740 -0.000 0.000 0.198 10 N C 1.703 177.325 175.510 0.186 0.000 1.041 10 N CA 1.673 54.794 53.050 0.119 0.000 0.862 10 N CB -0.881 37.625 38.487 0.033 0.000 1.048 10 N HN 0.744 nan 8.380 nan 0.000 0.427 11 N N -0.163 118.631 118.700 0.156 0.000 2.069 11 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 11 N C 1.831 177.551 175.510 0.350 0.000 1.031 11 N CA 1.056 54.239 53.050 0.221 0.000 0.852 11 N CB -0.314 38.244 38.487 0.117 0.000 1.018 11 N HN 0.311 nan 8.380 nan 0.000 0.423 12 Y N 1.668 122.093 120.300 0.208 0.000 2.165 12 Y HA -0.202 4.347 4.550 -0.000 0.000 0.286 12 Y C 2.961 178.945 175.900 0.140 0.000 1.155 12 Y CA 2.307 60.509 58.100 0.170 0.000 1.164 12 Y CB -0.381 38.162 38.460 0.139 0.000 0.978 12 Y HN 0.264 nan 8.280 nan 0.000 0.513 13 S N -1.458 114.423 115.700 0.302 0.000 2.446 13 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 13 S C 1.805 176.491 174.600 0.143 0.000 1.016 13 S CA 0.553 58.866 58.200 0.189 0.000 0.943 13 S CB -1.145 62.169 63.200 0.189 0.000 0.786 13 S HN 0.687 nan 8.310 nan 0.000 0.508 14 W N 2.720 124.029 121.300 0.016 0.000 2.355 14 W HA 0.065 4.725 4.660 -0.000 0.000 0.309 14 W C 2.485 178.981 176.519 -0.039 0.000 1.206 14 W CA 1.557 58.897 57.345 -0.009 0.000 1.284 14 W CB -0.686 28.770 29.460 -0.006 0.000 1.145 14 W HN 0.346 nan 8.180 nan 0.000 0.502 15 A N -0.131 122.687 122.820 -0.002 0.000 1.978 15 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 15 A C 1.793 179.197 177.584 -0.301 0.000 1.170 15 A CA 2.086 53.973 52.037 -0.249 0.000 0.636 15 A CB -0.726 18.214 19.000 -0.100 0.000 0.810 15 A HN 0.466 nan 8.150 nan 0.000 0.448 16 Q N -0.391 119.272 119.800 -0.228 0.000 1.969 16 Q HA 0.035 4.375 4.340 -0.000 0.000 0.198 16 Q C 1.510 177.404 176.000 -0.177 0.000 0.978 16 Q CA 1.171 56.863 55.803 -0.184 0.000 0.830 16 Q CB -0.232 28.439 28.738 -0.112 0.000 0.896 16 Q HN 0.679 nan 8.270 nan 0.000 0.431 35 P HA 0.465 nan 4.420 nan 0.000 0.274 35 P C 0.191 177.300 177.300 -0.319 0.000 1.237 35 P CA -0.441 62.529 63.100 -0.217 0.000 0.793 35 P CB 0.516 32.226 31.700 0.017 0.000 0.977 36 H N -0.747 118.345 119.070 0.038 0.000 2.986 36 H HA 0.226 4.782 4.556 -0.000 0.000 0.267 36 H C -0.242 174.926 175.328 -0.267 0.000 1.072 36 H CA 0.368 56.328 56.048 -0.146 0.000 1.202 36 H CB 0.226 29.830 29.762 -0.264 0.000 1.535 36 H HN 0.425 nan 8.280 nan 0.000 0.522 37 Y N 0.381 120.839 120.300 0.263 0.000 2.512 37 Y HA 0.346 4.896 4.550 -0.000 0.000 0.348 37 Y C -0.550 175.515 175.900 0.274 0.000 0.990 37 Y CA -1.298 56.968 58.100 0.276 0.000 1.033 37 Y CB 2.241 40.876 38.460 0.292 0.000 1.259 37 Y HN -0.163 nan 8.280 nan 0.000 0.461 38 L N 3.764 125.235 121.223 0.413 0.000 2.287 38 L HA 0.439 4.779 4.340 -0.000 0.000 0.287 38 L C -1.378 175.702 176.870 0.351 0.000 1.022 38 L CA -0.838 54.226 54.840 0.374 0.000 0.814 38 L CB 0.621 42.854 42.059 0.289 0.000 1.217 38 L HN 0.754 nan 8.230 nan 0.000 0.420 39 W N 8.117 129.496 121.300 0.131 0.000 2.376 39 W HA 0.488 5.148 4.660 -0.000 0.000 0.312 39 W C -1.473 175.075 176.519 0.049 0.000 1.060 39 W CA -0.910 56.468 57.345 0.054 0.000 1.221 39 W CB 1.511 30.979 29.460 0.014 0.000 1.281 39 W HN 0.435 nan 8.180 nan 0.000 0.456 40 I N 6.761 127.276 120.570 -0.091 0.000 2.359 40 I HA 0.415 4.585 4.170 -0.000 0.000 0.284 40 I C 0.655 176.690 176.117 -0.137 0.000 1.018 40 I CA -0.199 61.098 61.300 -0.004 0.000 1.173 40 I CB 0.987 38.998 38.000 0.018 0.000 1.326 40 I HN 0.416 nan 8.210 nan 0.000 0.462 41 G N 4.129 112.964 108.800 0.057 0.000 3.042 41 G HA2 0.459 4.419 3.960 -0.000 0.000 0.278 41 G HA3 0.459 4.419 3.960 -0.000 0.000 0.278 41 G C -1.511 173.434 174.900 0.075 0.000 1.371 41 G CA -0.485 44.669 45.100 0.090 0.000 1.009 41 G HN 0.550 nan 8.290 nan 0.000 0.523 42 C N -0.079 119.264 119.300 0.072 0.000 2.388 42 C HA 0.549 5.008 4.460 -0.000 0.000 0.362 42 C C 2.144 177.139 174.990 0.008 0.000 1.266 42 C CA -0.143 58.922 59.018 0.078 0.000 2.028 42 C CB 0.610 28.464 27.740 0.190 0.000 2.440 42 C HN 0.684 nan 8.230 nan 0.000 0.547 43 S N 2.829 118.530 115.700 0.000 0.000 2.419 43 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 43 S C 1.329 175.915 174.600 -0.024 0.000 1.019 43 S CA 1.621 59.796 58.200 -0.041 0.000 0.982 43 S CB -0.209 62.952 63.200 -0.065 0.000 0.789 43 S HN 0.838 nan 8.310 nan 0.000 0.490 44 D N 1.977 122.395 120.400 0.030 0.000 2.097 44 D HA -0.029 4.611 4.640 -0.000 0.000 0.197 44 D C 1.214 177.502 176.300 -0.019 0.000 0.984 44 D CA 0.775 54.807 54.000 0.054 0.000 0.826 44 D CB -0.685 40.244 40.800 0.215 0.000 0.973 44 D HN 0.468 nan 8.370 nan 0.000 0.460 45 S N 1.312 116.920 115.700 -0.153 0.000 2.558 45 S HA 0.018 4.488 4.470 -0.000 0.000 0.287 45 S C 1.241 175.757 174.600 -0.140 0.000 1.321 45 S CA -0.242 57.779 58.200 -0.297 0.000 1.048 45 S CB 1.135 64.061 63.200 -0.458 0.000 0.844 45 S HN 0.256 nan 8.310 nan 0.000 0.512 46 R N 0.407 120.847 120.500 -0.099 0.000 2.250 46 R HA 0.195 4.535 4.340 -0.000 0.000 0.194 46 R C -0.234 176.008 176.300 -0.097 0.000 0.927 46 R CA 0.140 56.198 56.100 -0.069 0.000 1.052 46 R CB -0.851 29.438 30.300 -0.019 0.000 1.055 46 R HN 0.491 nan 8.270 nan 0.000 0.537 47 V N 5.250 125.087 119.914 -0.129 0.000 2.389 47 V HA 0.251 4.371 4.120 -0.000 0.000 0.264 47 V C -2.122 173.824 176.094 -0.248 0.000 1.049 47 V CA -1.754 60.441 62.300 -0.176 0.000 0.932 47 V CB 0.989 32.690 31.823 -0.203 0.000 1.011 47 V HN 0.068 nan 8.190 nan 0.000 0.475 48 P HA 0.130 nan 4.420 nan 0.000 0.268 48 P C 0.839 177.897 177.300 -0.403 0.000 1.208 48 P CA -0.010 62.923 63.100 -0.277 0.000 0.777 48 P CB 0.773 32.336 31.700 -0.229 0.000 0.875 49 A N 2.519 124.979 122.820 -0.601 0.000 1.917 49 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 49 A C 1.847 179.007 177.584 -0.707 0.000 1.182 49 A CA 1.896 53.309 52.037 -1.040 0.000 0.633 49 A CB -1.158 16.598 19.000 -2.073 0.000 0.819 49 A HN 0.606 nan 8.150 nan 0.000 0.448 50 E N -0.308 119.601 120.200 -0.485 0.000 2.160 50 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 50 E C 1.983 178.445 176.600 -0.229 0.000 0.991 50 E CA 1.599 57.818 56.400 -0.302 0.000 0.810 50 E CB -0.137 29.439 29.700 -0.206 0.000 0.742 50 E HN 0.721 nan 8.360 nan 0.000 0.466 51 K N 0.305 120.567 120.400 -0.231 0.000 2.021 51 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 51 K C 1.985 178.489 176.600 -0.159 0.000 1.047 51 K CA 0.995 57.184 56.287 -0.165 0.000 0.943 51 K CB -0.055 32.357 32.500 -0.148 0.000 0.725 51 K HN 0.167 nan 8.250 nan 0.000 0.439 52 L N -0.341 120.753 121.223 -0.215 0.000 2.291 52 L HA 0.023 4.363 4.340 -0.000 0.000 0.214 52 L C 1.912 178.715 176.870 -0.113 0.000 1.120 52 L CA 1.800 56.542 54.840 -0.163 0.000 0.799 52 L CB -0.958 40.936 42.059 -0.276 0.000 0.925 52 L HN 0.152 nan 8.230 nan 0.000 0.446 53 T N -4.852 109.599 114.554 -0.173 0.000 3.037 53 T HA 0.121 4.471 4.350 -0.000 0.000 0.252 53 T C 0.990 175.634 174.700 -0.094 0.000 1.073 53 T CA 0.314 62.341 62.100 -0.122 0.000 1.091 53 T CB -0.500 68.248 68.868 -0.200 0.000 0.935 53 T HN 0.405 nan 8.240 nan 0.000 0.488 54 N N 0.993 119.631 118.700 -0.103 0.000 2.699 54 N HA -0.114 4.626 4.740 -0.000 0.000 0.257 54 N C -1.145 174.338 175.510 -0.046 0.000 1.077 54 N CA 0.148 53.160 53.050 -0.064 0.000 0.702 54 N CB -1.717 36.748 38.487 -0.036 0.000 0.886 54 N HN 0.389 nan 8.380 nan 0.000 0.549 55 L N 0.518 121.703 121.223 -0.063 0.000 2.322 55 L HA 0.500 4.840 4.340 -0.000 0.000 0.269 55 L C 1.059 177.928 176.870 -0.002 0.000 1.012 55 L CA -0.544 54.284 54.840 -0.020 0.000 0.815 55 L CB 1.421 43.461 42.059 -0.033 0.000 1.295 55 L HN 0.382 nan 8.230 nan 0.000 0.438 56 E N 1.991 122.213 120.200 0.036 0.000 2.383 56 E HA 0.210 4.559 4.350 -0.000 0.000 0.264 56 E C -2.205 174.416 176.600 0.035 0.000 1.050 56 E CA -1.412 55.011 56.400 0.038 0.000 0.896 56 E CB 0.977 30.711 29.700 0.057 0.000 0.982 56 E HN 0.281 nan 8.360 nan 0.000 0.424 57 P HA 0.118 nan 4.420 nan 0.000 0.271 57 P C 0.158 177.482 177.300 0.040 0.000 1.216 57 P CA 0.634 63.752 63.100 0.031 0.000 0.771 57 P CB 0.868 32.592 31.700 0.040 0.000 0.864 58 G N 2.202 111.029 108.800 0.046 0.000 2.213 58 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.236 58 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.236 58 G C 1.078 176.007 174.900 0.048 0.000 0.991 58 G CA -0.127 45.004 45.100 0.051 0.000 0.629 58 G HN 0.515 nan 8.290 nan 0.000 0.517 59 E N -0.125 120.118 120.200 0.071 0.000 2.107 59 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 59 E C 1.206 177.934 176.600 0.214 0.000 0.982 59 E CA 0.587 57.063 56.400 0.127 0.000 0.809 59 E CB 0.124 29.946 29.700 0.203 0.000 0.756 59 E HN 0.551 nan 8.360 nan 0.000 0.459 60 L N 1.159 122.489 121.223 0.179 0.000 2.289 60 L HA 0.286 4.626 4.340 -0.000 0.000 0.285 60 L C -0.376 176.649 176.870 0.259 0.000 1.049 60 L CA -0.753 54.220 54.840 0.221 0.000 0.804 60 L CB 0.813 42.915 42.059 0.071 0.000 1.195 60 L HN -0.090 nan 8.230 nan 0.000 0.428 61 F N 3.891 123.924 119.950 0.138 0.000 2.404 61 F HA 0.543 5.070 4.527 -0.000 0.000 0.354 61 F C -0.410 175.489 175.800 0.165 0.000 1.122 61 F CA -0.596 57.479 58.000 0.125 0.000 1.080 61 F CB 1.273 40.342 39.000 0.114 0.000 1.131 61 F HN -0.004 nan 8.300 nan 0.000 0.471 62 V N 5.832 125.605 119.914 -0.236 0.000 2.540 62 V HA 0.302 4.422 4.120 -0.000 0.000 0.302 62 V C -1.125 174.907 176.094 -0.103 0.000 1.035 62 V CA -0.786 61.473 62.300 -0.069 0.000 0.873 62 V CB 1.593 33.384 31.823 -0.054 0.000 0.992 62 V HN 0.742 nan 8.190 nan 0.000 0.428 63 H N 4.468 123.508 119.070 -0.050 0.000 2.529 63 H HA 0.735 5.291 4.556 -0.000 0.000 0.348 63 H C -0.512 174.837 175.328 0.036 0.000 1.079 63 H CA -0.598 55.431 56.048 -0.032 0.000 1.198 63 H CB 1.230 30.989 29.762 -0.006 0.000 1.521 63 H HN 0.595 nan 8.280 nan 0.000 0.514 64 R N 3.574 123.769 120.500 -0.508 0.000 2.575 64 R HA 0.346 4.686 4.340 -0.000 0.000 0.293 64 R C -1.012 175.018 176.300 -0.450 0.000 0.983 64 R CA -1.004 54.899 56.100 -0.327 0.000 0.887 64 R CB 1.441 31.648 30.300 -0.155 0.000 1.184 64 R HN 0.885 nan 8.270 nan 0.000 0.445 65 N N -1.050 117.523 118.700 -0.211 0.000 2.774 65 N HA 0.236 4.976 4.740 -0.000 0.000 0.264 65 N C -1.236 174.305 175.510 0.052 0.000 1.415 65 N CA -0.891 52.103 53.050 -0.093 0.000 0.815 65 N CB 1.062 39.591 38.487 0.071 0.000 1.514 65 N HN 0.112 nan 8.380 nan 0.000 0.523 66 V N 0.609 120.555 119.914 0.053 0.000 2.421 66 V HA 0.429 4.549 4.120 -0.000 0.000 0.271 66 V C 1.039 177.352 176.094 0.365 0.000 1.031 66 V CA 0.636 63.031 62.300 0.158 0.000 1.032 66 V CB -0.609 31.227 31.823 0.022 0.000 1.009 66 V HN 1.205 nan 8.190 nan 0.000 0.477 67 A N 5.377 128.349 122.820 0.253 0.000 2.969 67 A HA -0.193 4.127 4.320 -0.000 0.000 0.252 67 A C 0.899 178.593 177.584 0.184 0.000 1.377 67 A CA 0.653 52.821 52.037 0.219 0.000 0.859 67 A CB -2.171 16.948 19.000 0.198 0.000 1.077 67 A HN 2.020 nan 8.150 nan 0.000 0.671 68 N N -1.824 116.987 118.700 0.184 0.000 2.688 68 N HA -0.233 4.507 4.740 -0.000 0.000 0.258 68 N C -0.296 175.271 175.510 0.094 0.000 1.016 68 N CA 1.570 54.697 53.050 0.127 0.000 0.747 68 N CB -1.553 36.986 38.487 0.087 0.000 0.895 68 N HN 0.929 nan 8.380 nan 0.000 0.543 69 Q N -0.025 119.851 119.800 0.126 0.000 2.222 69 Q HA 0.559 4.899 4.340 -0.000 0.000 0.252 69 Q C -0.110 175.882 176.000 -0.012 0.000 0.926 69 Q CA -0.815 54.987 55.803 -0.001 0.000 0.899 69 Q CB 2.241 30.885 28.738 -0.157 0.000 1.250 69 Q HN 0.233 nan 8.270 nan 0.000 0.441 70 V N 4.017 123.868 119.914 -0.104 0.000 2.250 70 V HA 0.305 4.425 4.120 -0.000 0.000 0.268 70 V C -0.165 175.774 176.094 -0.259 0.000 1.043 70 V CA -0.348 61.878 62.300 -0.122 0.000 0.814 70 V CB 0.335 32.108 31.823 -0.083 0.000 1.072 70 V HN 0.643 nan 8.190 nan 0.000 0.451 71 I N 3.683 124.042 120.570 -0.352 0.000 2.474 71 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 71 I C 1.703 177.643 176.117 -0.295 0.000 1.048 71 I CA -0.448 60.532 61.300 -0.533 0.000 1.383 71 I CB 0.973 38.533 38.000 -0.732 0.000 1.412 71 I HN 0.592 nan 8.210 nan 0.000 0.531 72 H N 3.177 122.135 119.070 -0.185 0.000 2.390 72 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 72 H C 1.504 176.776 175.328 -0.094 0.000 1.106 72 H CA 1.953 57.929 56.048 -0.119 0.000 1.297 72 H CB -0.366 29.347 29.762 -0.083 0.000 1.375 72 H HN 0.656 nan 8.280 nan 0.000 0.509 73 T N -1.524 113.047 114.554 0.029 0.000 3.266 73 T HA 0.105 4.454 4.350 -0.000 0.000 0.278 73 T C 0.016 174.746 174.700 0.050 0.000 1.010 73 T CA -0.511 61.610 62.100 0.036 0.000 0.909 73 T CB 0.025 68.933 68.868 0.067 0.000 1.122 73 T HN -0.008 nan 8.240 nan 0.000 0.536 74 D N 0.737 121.152 120.400 0.024 0.000 2.339 74 D HA 0.259 4.899 4.640 -0.000 0.000 0.241 74 D C 0.522 176.882 176.300 0.099 0.000 1.183 74 D CA -1.113 52.950 54.000 0.105 0.000 0.859 74 D CB 0.209 41.086 40.800 0.129 0.000 1.067 74 D HN 0.160 nan 8.370 nan 0.000 0.484 75 F N 3.708 123.683 119.950 0.042 0.000 2.171 75 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 75 F C 2.042 177.845 175.800 0.005 0.000 1.090 75 F CA 0.923 58.934 58.000 0.019 0.000 1.293 75 F CB 0.063 39.076 39.000 0.022 0.000 1.013 75 F HN 0.420 nan 8.300 nan 0.000 0.486 76 N N 0.154 119.007 118.700 0.255 0.000 2.028 76 N HA -0.250 4.490 4.740 -0.000 0.000 0.194 76 N C 2.223 177.704 175.510 -0.049 0.000 1.050 76 N CA 1.874 55.011 53.050 0.145 0.000 0.848 76 N CB -1.115 37.474 38.487 0.169 0.000 1.038 76 N HN 0.416 nan 8.380 nan 0.000 0.423 77 C N 0.986 120.207 119.300 -0.132 0.000 2.425 77 C HA 0.058 4.518 4.460 -0.000 0.000 0.277 77 C C 2.853 177.723 174.990 -0.201 0.000 1.280 77 C CA 0.222 59.026 59.018 -0.356 0.000 1.744 77 C CB -1.408 26.222 27.740 -0.184 0.000 1.989 77 C HN 0.463 nan 8.230 nan 0.000 0.491 78 L N 0.260 121.398 121.223 -0.141 0.000 2.046 78 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 78 L C 2.785 179.560 176.870 -0.158 0.000 1.077 78 L CA 1.955 56.694 54.840 -0.169 0.000 0.747 78 L CB -1.256 40.660 42.059 -0.238 0.000 0.896 78 L HN 0.381 nan 8.230 nan 0.000 0.432 79 S N -0.364 115.246 115.700 -0.150 0.000 2.374 79 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 79 S C 1.989 176.621 174.600 0.054 0.000 1.037 79 S CA 1.367 59.540 58.200 -0.046 0.000 1.024 79 S CB -0.149 63.095 63.200 0.074 0.000 0.861 79 S HN 0.244 nan 8.310 nan 0.000 0.456 80 V N 1.043 120.980 119.914 0.039 0.000 2.427 80 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 80 V C 2.245 178.446 176.094 0.179 0.000 1.051 80 V CA 1.267 63.664 62.300 0.162 0.000 1.048 80 V CB -0.794 31.051 31.823 0.036 0.000 0.666 80 V HN 0.337 nan 8.190 nan 0.000 0.456 81 V N -0.138 119.801 119.914 0.041 0.000 2.307 81 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 81 V C 2.541 178.639 176.094 0.006 0.000 1.045 81 V CA 2.149 64.457 62.300 0.013 0.000 1.024 81 V CB -0.657 31.131 31.823 -0.058 0.000 0.651 81 V HN 0.539 nan 8.190 nan 0.000 0.449 82 Q N -0.607 119.192 119.800 -0.001 0.000 2.050 82 Q HA -0.245 4.094 4.340 -0.000 0.000 0.202 82 Q C 2.275 178.312 176.000 0.062 0.000 0.980 82 Q CA 2.105 57.907 55.803 -0.002 0.000 0.840 82 Q CB -0.398 28.325 28.738 -0.026 0.000 0.898 82 Q HN 0.693 nan 8.270 nan 0.000 0.424 83 Y N 0.817 121.108 120.300 -0.015 0.000 2.145 83 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 83 Y C 2.205 178.058 175.900 -0.078 0.000 1.145 83 Y CA 1.742 59.830 58.100 -0.021 0.000 1.148 83 Y CB -0.706 37.779 38.460 0.042 0.000 0.981 83 Y HN 0.201 nan 8.280 nan 0.000 0.507 84 A N -0.760 122.041 122.820 -0.032 0.000 1.865 84 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 84 A C 2.408 179.898 177.584 -0.157 0.000 1.191 84 A CA 2.413 54.358 52.037 -0.152 0.000 0.623 84 A CB -1.353 17.696 19.000 0.080 0.000 0.826 84 A HN 0.301 nan 8.150 nan 0.000 0.444 85 V N 0.430 120.290 119.914 -0.091 0.000 2.323 85 V HA -0.176 3.944 4.120 -0.000 0.000 0.244 85 V C 1.995 178.022 176.094 -0.112 0.000 1.041 85 V CA 2.300 64.540 62.300 -0.100 0.000 1.025 85 V CB -0.722 31.041 31.823 -0.100 0.000 0.656 85 V HN 0.517 nan 8.190 nan 0.000 0.451 86 D N -0.731 119.608 120.400 -0.101 0.000 2.271 86 D HA 0.001 4.641 4.640 -0.000 0.000 0.206 86 D C 1.862 178.092 176.300 -0.115 0.000 0.967 86 D CA 0.869 54.816 54.000 -0.087 0.000 0.867 86 D CB 0.396 41.166 40.800 -0.050 0.000 0.960 86 D HN 0.366 nan 8.370 nan 0.000 0.509 87 V N 0.146 119.942 119.914 -0.197 0.000 3.013 87 V HA 0.087 4.207 4.120 -0.000 0.000 0.238 87 V C 2.216 178.102 176.094 -0.347 0.000 1.161 87 V CA 0.319 62.466 62.300 -0.255 0.000 1.170 87 V CB 0.206 31.852 31.823 -0.294 0.000 0.917 87 V HN 0.068 nan 8.190 nan 0.000 0.478 88 L N -0.338 120.599 121.223 -0.477 0.000 2.375 88 L HA 0.185 4.524 4.340 -0.000 0.000 0.215 88 L C 0.779 177.503 176.870 -0.244 0.000 1.108 88 L CA 0.423 55.016 54.840 -0.412 0.000 0.830 88 L CB -0.255 41.462 42.059 -0.571 0.000 0.959 88 L HN 0.296 nan 8.230 nan 0.000 0.457 89 K N 0.769 121.050 120.400 -0.199 0.000 3.161 89 K HA -0.150 4.170 4.320 -0.000 0.000 0.270 89 K C -0.177 176.365 176.600 -0.098 0.000 1.115 89 K CA 0.467 56.678 56.287 -0.126 0.000 0.789 89 K CB -2.088 30.355 32.500 -0.096 0.000 1.256 89 K HN 0.313 nan 8.250 nan 0.000 0.492 90 I N 1.031 121.540 120.570 -0.102 0.000 2.634 90 I HA -0.045 4.125 4.170 -0.000 0.000 0.284 90 I C 1.609 177.680 176.117 -0.077 0.000 1.124 90 I CA 0.450 61.715 61.300 -0.059 0.000 1.417 90 I CB 0.547 38.536 38.000 -0.019 0.000 1.396 90 I HN 0.197 nan 8.210 nan 0.000 0.571 91 E N 3.722 123.847 120.200 -0.124 0.000 2.489 91 E HA 0.138 4.488 4.350 -0.000 0.000 0.204 91 E C -0.550 175.780 176.600 -0.450 0.000 1.006 91 E CA 0.136 56.370 56.400 -0.278 0.000 0.936 91 E CB 0.471 29.954 29.700 -0.362 0.000 1.002 91 E HN 0.495 nan 8.360 nan 0.000 0.488 92 H N 0.052 119.174 119.070 0.086 0.000 2.759 92 H HA 0.426 4.982 4.556 -0.000 0.000 0.354 92 H C -0.607 174.841 175.328 0.200 0.000 1.074 92 H CA -0.556 55.612 56.048 0.200 0.000 1.226 92 H CB 1.759 31.686 29.762 0.276 0.000 1.648 92 H HN -0.067 nan 8.280 nan 0.000 0.529 93 I N 4.394 125.136 120.570 0.287 0.000 2.418 93 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 93 I C -0.256 175.905 176.117 0.073 0.000 1.008 93 I CA -0.527 60.866 61.300 0.154 0.000 1.104 93 I CB 1.880 39.913 38.000 0.056 0.000 1.264 93 I HN 0.295 nan 8.210 nan 0.000 0.438 94 I N 6.785 127.292 120.570 -0.105 0.000 2.406 94 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 94 I C -0.355 175.419 176.117 -0.572 0.000 0.999 94 I CA -0.476 60.541 61.300 -0.472 0.000 1.124 94 I CB 1.941 39.473 38.000 -0.780 0.000 1.289 94 I HN 0.367 nan 8.210 nan 0.000 0.441 95 I N 5.619 125.879 120.570 -0.517 0.000 2.321 95 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 95 I C -0.554 175.289 176.117 -0.457 0.000 0.998 95 I CA -0.400 60.653 61.300 -0.411 0.000 1.227 95 I CB 1.545 39.424 38.000 -0.201 0.000 1.368 95 I HN 0.549 nan 8.210 nan 0.000 0.466 96 C N 5.992 125.028 119.300 -0.440 0.000 2.301 96 C HA 0.773 5.233 4.460 -0.000 0.000 0.323 96 C C 0.747 175.759 174.990 0.037 0.000 1.265 96 C CA -0.199 58.693 59.018 -0.210 0.000 1.503 96 C CB -0.020 27.545 27.740 -0.292 0.000 2.195 96 C HN 0.958 nan 8.230 nan 0.000 0.477 97 G N 3.181 112.069 108.800 0.147 0.000 2.531 97 G HA2 0.736 4.696 3.960 -0.000 0.000 0.313 97 G HA3 0.736 4.696 3.960 -0.000 0.000 0.313 97 G C -1.020 174.123 174.900 0.405 0.000 1.238 97 G CA -0.299 44.949 45.100 0.247 0.000 0.994 97 G HN 1.038 nan 8.290 nan 0.000 0.493 98 H N -3.336 115.843 119.070 0.182 0.000 3.037 98 H HA 0.630 5.186 4.556 -0.000 0.000 0.355 98 H C -0.215 175.205 175.328 0.154 0.000 1.263 98 H CA -0.679 55.508 56.048 0.231 0.000 1.129 98 H CB 1.013 30.963 29.762 0.314 0.000 1.861 98 H HN 0.663 nan 8.280 nan 0.000 0.546 99 T N -0.726 113.889 114.554 0.101 0.000 2.868 99 T HA 0.172 4.522 4.350 -0.000 0.000 0.292 99 T C 0.504 175.193 174.700 -0.018 0.000 1.028 99 T CA -0.087 62.019 62.100 0.010 0.000 1.059 99 T CB 0.407 69.287 68.868 0.020 0.000 0.991 99 T HN 0.979 nan 8.240 nan 0.000 0.531 100 N N -1.028 117.681 118.700 0.014 0.000 2.740 100 N HA -0.176 4.563 4.740 -0.000 0.000 0.248 100 N C -0.365 175.093 175.510 -0.087 0.000 1.062 100 N CA 0.393 53.435 53.050 -0.014 0.000 0.704 100 N CB -1.408 37.068 38.487 -0.017 0.000 0.968 100 N HN 0.900 nan 8.380 nan 0.000 0.547 101 C N -0.321 118.901 119.300 -0.130 0.000 2.499 101 C HA 0.532 4.992 4.460 -0.000 0.000 0.386 101 C C 2.209 177.235 174.990 0.060 0.000 1.293 101 C CA 0.183 59.054 59.018 -0.245 0.000 1.884 101 C CB -0.278 27.248 27.740 -0.357 0.000 2.509 101 C HN 0.605 nan 8.230 nan 0.000 0.566 102 G N 4.332 113.169 108.800 0.063 0.000 2.408 102 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.217 102 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.217 102 G C 1.574 176.542 174.900 0.113 0.000 1.150 102 G CA 1.022 46.170 45.100 0.080 0.000 0.776 102 G HN 1.040 nan 8.290 nan 0.000 0.542 103 G N 1.273 110.145 108.800 0.119 0.000 2.446 103 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 103 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 103 G C 1.679 176.642 174.900 0.105 0.000 1.168 103 G CA 0.932 46.111 45.100 0.131 0.000 0.771 103 G HN 0.297 nan 8.290 nan 0.000 0.551 104 I N 0.868 121.480 120.570 0.069 0.000 2.163 104 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 104 I C 2.442 178.521 176.117 -0.064 0.000 1.085 104 I CA 1.573 62.864 61.300 -0.015 0.000 1.347 104 I CB -1.367 36.585 38.000 -0.080 0.000 1.044 104 I HN 0.210 nan 8.210 nan 0.000 0.408 105 H N 0.687 119.729 119.070 -0.047 0.000 2.387 105 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 105 H C 2.252 177.571 175.328 -0.016 0.000 1.090 105 H CA 1.599 57.618 56.048 -0.048 0.000 1.332 105 H CB -0.200 29.539 29.762 -0.038 0.000 1.386 105 H HN 0.347 nan 8.280 nan 0.000 0.516 106 A N 0.728 123.626 122.820 0.129 0.000 1.933 106 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 106 A C 2.501 180.138 177.584 0.089 0.000 1.175 106 A CA 1.557 53.654 52.037 0.100 0.000 0.628 106 A CB -1.001 18.060 19.000 0.101 0.000 0.814 106 A HN 0.473 nan 8.150 nan 0.000 0.444 107 A N -0.793 122.072 122.820 0.075 0.000 1.969 107 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 107 A C 2.163 179.802 177.584 0.091 0.000 1.169 107 A CA 1.619 53.709 52.037 0.088 0.000 0.635 107 A CB -0.459 18.588 19.000 0.079 0.000 0.810 107 A HN 0.536 nan 8.150 nan 0.000 0.445 108 M N -0.554 119.033 119.600 -0.022 0.000 2.447 108 M HA 0.143 4.623 4.480 -0.000 0.000 0.264 108 M C 1.240 177.585 176.300 0.075 0.000 1.095 108 M CA 0.366 55.599 55.300 -0.111 0.000 1.125 108 M CB -0.244 32.110 32.600 -0.409 0.000 1.389 108 M HN 0.409 nan 8.290 nan 0.000 0.459 109 A N 0.455 123.323 122.820 0.080 0.000 2.296 109 A HA 0.118 4.438 4.320 -0.000 0.000 0.264 109 A C 0.305 177.965 177.584 0.127 0.000 1.097 109 A CA -0.297 51.801 52.037 0.102 0.000 0.811 109 A CB 0.272 19.322 19.000 0.082 0.000 1.072 109 A HN 0.200 nan 8.150 nan 0.000 0.495 110 D N -0.358 120.107 120.400 0.107 0.000 2.369 110 D HA 0.131 4.771 4.640 -0.000 0.000 0.211 110 D C -0.126 176.217 176.300 0.072 0.000 1.077 110 D CA 0.395 54.451 54.000 0.095 0.000 0.842 110 D CB 0.169 41.019 40.800 0.083 0.000 0.947 110 D HN 0.374 nan 8.370 nan 0.000 0.509 111 K N 0.917 121.358 120.400 0.068 0.000 2.319 111 K HA 0.120 4.440 4.320 -0.000 0.000 0.265 111 K C -0.067 176.566 176.600 0.056 0.000 1.000 111 K CA -0.116 56.204 56.287 0.056 0.000 0.943 111 K CB 0.620 33.151 32.500 0.052 0.000 0.950 111 K HN -0.161 nan 8.250 nan 0.000 0.485 112 D N 1.829 122.257 120.400 0.046 0.000 2.280 112 D HA 0.174 4.814 4.640 -0.000 0.000 0.236 112 D C -0.107 176.218 176.300 0.043 0.000 1.082 112 D CA -0.246 53.781 54.000 0.045 0.000 0.834 112 D CB 0.612 41.434 40.800 0.038 0.000 1.100 112 D HN 0.380 nan 8.370 nan 0.000 0.486 113 L N 3.047 124.299 121.223 0.048 0.000 2.766 113 L HA 0.466 4.806 4.340 -0.000 0.000 0.242 113 L C 1.396 178.290 176.870 0.040 0.000 1.136 113 L CA 0.088 54.955 54.840 0.044 0.000 0.933 113 L CB -0.271 41.819 42.059 0.053 0.000 1.241 113 L HN 0.738 nan 8.230 nan 0.000 0.522 114 G N 0.623 109.449 108.800 0.043 0.000 2.464 114 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.216 114 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.216 114 G C 0.187 175.118 174.900 0.051 0.000 1.186 114 G CA -0.028 45.095 45.100 0.039 0.000 1.010 114 G HN -0.052 nan 8.290 nan 0.000 0.585 115 L N 0.324 121.574 121.223 0.046 0.000 2.043 115 L HA 0.053 4.393 4.340 -0.000 0.000 0.212 115 L C 2.746 179.672 176.870 0.094 0.000 1.075 115 L CA 3.011 57.887 54.840 0.060 0.000 0.752 115 L CB -0.612 41.470 42.059 0.039 0.000 0.891 115 L HN 0.735 nan 8.230 nan 0.000 0.432 116 I N -0.124 120.494 120.570 0.080 0.000 2.335 116 I HA -0.306 3.864 4.170 -0.000 0.000 0.251 116 I C 2.041 178.271 176.117 0.187 0.000 1.129 116 I CA 1.272 62.645 61.300 0.121 0.000 1.402 116 I CB -0.591 37.450 38.000 0.067 0.000 1.069 116 I HN 0.369 nan 8.210 nan 0.000 0.424 117 N N 1.050 119.831 118.700 0.135 0.000 2.205 117 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 117 N C 1.528 177.121 175.510 0.138 0.000 1.015 117 N CA 1.230 54.356 53.050 0.127 0.000 0.862 117 N CB -0.506 38.034 38.487 0.088 0.000 0.986 117 N HN 0.485 nan 8.380 nan 0.000 0.429 118 N N -0.292 118.498 118.700 0.150 0.000 2.142 118 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 118 N C 1.606 177.245 175.510 0.215 0.000 1.023 118 N CA 0.601 53.736 53.050 0.141 0.000 0.852 118 N CB -0.462 38.108 38.487 0.138 0.000 0.998 118 N HN 0.461 nan 8.380 nan 0.000 0.424 119 W N 2.212 123.573 121.300 0.102 0.000 2.342 119 W HA -0.057 4.603 4.660 -0.000 0.000 0.297 119 W C 1.362 177.989 176.519 0.179 0.000 1.213 119 W CA 0.748 58.180 57.345 0.145 0.000 1.251 119 W CB -0.078 29.436 29.460 0.091 0.000 1.136 119 W HN 0.039 nan 8.180 nan 0.000 0.526 120 L N 0.285 121.666 121.223 0.263 0.000 2.492 120 L HA -0.118 4.222 4.340 -0.000 0.000 0.223 120 L C 2.353 179.281 176.870 0.097 0.000 1.132 120 L CA 0.030 54.973 54.840 0.172 0.000 0.850 120 L CB -0.667 41.503 42.059 0.186 0.000 0.966 120 L HN -0.098 nan 8.230 nan 0.000 0.454 121 L N -0.705 120.540 121.223 0.037 0.000 2.191 121 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 121 L C 2.650 179.466 176.870 -0.090 0.000 1.103 121 L CA 0.883 55.698 54.840 -0.042 0.000 0.769 121 L CB -0.672 41.318 42.059 -0.115 0.000 0.908 121 L HN 0.404 nan 8.230 nan 0.000 0.438 122 H N -0.253 118.783 119.070 -0.056 0.000 2.387 122 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 122 H C 2.243 177.565 175.328 -0.011 0.000 1.099 122 H CA 1.365 57.365 56.048 -0.080 0.000 1.315 122 H CB 0.187 29.825 29.762 -0.206 0.000 1.380 122 H HN 0.273 nan 8.280 nan 0.000 0.513 123 I N 0.845 121.486 120.570 0.120 0.000 2.315 123 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 123 I C 2.423 178.653 176.117 0.188 0.000 1.117 123 I CA 0.886 62.261 61.300 0.126 0.000 1.404 123 I CB -0.848 37.211 38.000 0.099 0.000 1.071 123 I HN 0.149 nan 8.210 nan 0.000 0.419 124 R N 0.734 121.350 120.500 0.192 0.000 2.096 124 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 124 R C 1.823 178.273 176.300 0.251 0.000 1.127 124 R CA 1.294 57.564 56.100 0.283 0.000 0.968 124 R CB -0.244 30.182 30.300 0.210 0.000 0.861 124 R HN 0.372 nan 8.270 nan 0.000 0.440 125 D N 0.830 121.321 120.400 0.152 0.000 2.123 125 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 125 D C 1.843 178.287 176.300 0.240 0.000 0.992 125 D CA 1.169 55.254 54.000 0.142 0.000 0.833 125 D CB -0.163 40.680 40.800 0.071 0.000 0.954 125 D HN 0.245 nan 8.370 nan 0.000 0.455 126 I N -0.166 120.559 120.570 0.259 0.000 2.315 126 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 126 I C 2.288 178.667 176.117 0.438 0.000 1.117 126 I CA 0.477 61.968 61.300 0.318 0.000 1.404 126 I CB -0.098 38.054 38.000 0.254 0.000 1.071 126 I HN 0.114 nan 8.210 nan 0.000 0.419 127 W N 1.706 123.113 121.300 0.178 0.000 2.335 127 W HA -0.298 4.362 4.660 -0.000 0.000 0.311 127 W C 2.361 178.979 176.519 0.165 0.000 1.213 127 W CA 1.258 58.696 57.345 0.154 0.000 1.274 127 W CB -1.073 28.451 29.460 0.107 0.000 1.148 127 W HN 0.183 nan 8.180 nan 0.000 0.498 128 F N 1.851 121.862 119.950 0.100 0.000 2.171 128 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 128 F C 2.531 178.330 175.800 -0.002 0.000 1.090 128 F CA 2.702 60.660 58.000 -0.071 0.000 1.293 128 F CB -0.627 38.314 39.000 -0.100 0.000 1.013 128 F HN -0.142 nan 8.300 nan 0.000 0.486 129 K N -0.722 119.784 120.400 0.176 0.000 2.160 129 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 129 K C 0.534 176.914 176.600 -0.367 0.000 1.047 129 K CA 1.615 57.861 56.287 -0.068 0.000 0.930 129 K CB -0.268 32.199 32.500 -0.055 0.000 0.720 129 K HN 0.423 nan 8.250 nan 0.000 0.450 130 H N -1.613 117.484 119.070 0.045 0.000 2.481 130 H HA 0.135 4.691 4.556 -0.000 0.000 0.273 130 H C 1.057 176.402 175.328 0.029 0.000 1.145 130 H CA 0.148 56.219 56.048 0.038 0.000 0.964 130 H CB 1.012 30.817 29.762 0.073 0.000 1.722 130 H HN 0.322 nan 8.280 nan 0.000 0.573 131 G N -0.171 108.607 108.800 -0.037 0.000 2.408 131 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 131 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 131 G C 1.419 176.329 174.900 0.018 0.000 1.150 131 G CA 0.311 45.373 45.100 -0.063 0.000 0.776 131 G HN 0.472 nan 8.290 nan 0.000 0.542 132 H N 0.151 119.172 119.070 -0.081 0.000 2.299 132 H HA 0.051 4.607 4.556 -0.000 0.000 0.302 132 H C 2.492 177.818 175.328 -0.003 0.000 1.078 132 H CA 1.202 57.222 56.048 -0.046 0.000 1.323 132 H CB -0.083 29.645 29.762 -0.056 0.000 1.381 132 H HN 0.262 nan 8.280 nan 0.000 0.498 133 L N 0.611 121.840 121.223 0.010 0.000 1.978 133 L HA -0.262 4.078 4.340 -0.000 0.000 0.218 133 L C 2.348 179.198 176.870 -0.033 0.000 1.075 133 L CA 1.565 56.390 54.840 -0.025 0.000 0.767 133 L CB -0.354 41.742 42.059 0.062 0.000 0.890 133 L HN 0.228 nan 8.230 nan 0.000 0.434 134 L N 0.157 121.404 121.223 0.040 0.000 2.201 134 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 134 L C 2.553 179.447 176.870 0.041 0.000 1.105 134 L CA 1.711 56.587 54.840 0.060 0.000 0.775 134 L CB -1.240 40.918 42.059 0.165 0.000 0.913 134 L HN 0.363 nan 8.230 nan 0.000 0.440 135 G N -0.298 108.509 108.800 0.013 0.000 2.511 135 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 135 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 135 G C 1.179 176.044 174.900 -0.058 0.000 1.133 135 G CA 0.303 45.400 45.100 -0.005 0.000 0.792 135 G HN 0.545 nan 8.290 nan 0.000 0.539 136 K N -0.450 119.872 120.400 -0.130 0.000 2.811 136 K HA 0.536 4.856 4.320 -0.000 0.000 0.217 136 K C -0.470 176.083 176.600 -0.078 0.000 1.115 136 K CA -0.579 55.635 56.287 -0.122 0.000 1.179 136 K CB 0.257 32.637 32.500 -0.200 0.000 0.994 136 K HN 0.131 nan 8.250 nan 0.000 0.464 137 L N 0.261 121.456 121.223 -0.047 0.000 2.323 137 L HA 0.374 4.714 4.340 -0.000 0.000 0.265 137 L C -0.443 176.415 176.870 -0.019 0.000 1.012 137 L CA -0.575 54.245 54.840 -0.033 0.000 0.820 137 L CB 2.200 44.242 42.059 -0.029 0.000 1.334 137 L HN 0.193 nan 8.230 nan 0.000 0.427 138 S N 2.098 117.787 115.700 -0.019 0.000 2.564 138 S HA 0.247 4.717 4.470 -0.000 0.000 0.278 138 S C -1.729 172.865 174.600 -0.009 0.000 1.333 138 S CA -0.880 57.313 58.200 -0.012 0.000 1.048 138 S CB 0.819 64.012 63.200 -0.013 0.000 0.900 138 S HN 0.526 nan 8.310 nan 0.000 0.505 139 P HA -0.156 nan 4.420 nan 0.000 0.216 139 P C 1.127 178.419 177.300 -0.014 0.000 1.150 139 P CA 1.071 64.172 63.100 0.002 0.000 0.843 139 P CB 0.012 31.720 31.700 0.013 0.000 0.787 140 E N 0.017 120.211 120.200 -0.011 0.000 2.482 140 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 140 E C 0.943 177.529 176.600 -0.022 0.000 1.047 140 E CA 0.868 57.261 56.400 -0.012 0.000 0.869 140 E CB -0.367 29.330 29.700 -0.004 0.000 0.836 140 E HN 0.343 nan 8.360 nan 0.000 0.520 141 K N 0.439 120.819 120.400 -0.033 0.000 2.402 141 K HA 0.281 4.601 4.320 -0.000 0.000 0.204 141 K C 1.727 178.286 176.600 -0.069 0.000 1.056 141 K CA -0.314 55.948 56.287 -0.043 0.000 1.069 141 K CB 0.709 33.188 32.500 -0.034 0.000 0.888 141 K HN -0.044 nan 8.250 nan 0.000 0.546 142 R N 0.682 121.130 120.500 -0.086 0.000 2.115 142 R HA 0.025 4.364 4.340 -0.000 0.000 0.226 142 R C 2.177 178.355 176.300 -0.204 0.000 1.100 142 R CA 1.195 57.221 56.100 -0.125 0.000 0.980 142 R CB -0.144 30.086 30.300 -0.116 0.000 0.875 142 R HN 0.099 nan 8.270 nan 0.000 0.445 143 A N 1.459 124.142 122.820 -0.229 0.000 1.898 143 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 143 A C 1.526 178.975 177.584 -0.225 0.000 1.181 143 A CA 1.518 53.364 52.037 -0.319 0.000 0.620 143 A CB -0.280 18.460 19.000 -0.433 0.000 0.819 143 A HN 0.095 nan 8.150 nan 0.000 0.442 144 D N -0.978 119.340 120.400 -0.137 0.000 2.117 144 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 144 D C 1.803 178.050 176.300 -0.088 0.000 0.987 144 D CA 1.557 55.506 54.000 -0.086 0.000 0.829 144 D CB -0.277 40.493 40.800 -0.050 0.000 0.961 144 D HN 0.347 nan 8.370 nan 0.000 0.460 145 M N 0.067 119.606 119.600 -0.101 0.000 2.159 145 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 145 M C 1.734 177.961 176.300 -0.122 0.000 1.063 145 M CA 0.982 56.223 55.300 -0.099 0.000 1.110 145 M CB -0.390 32.156 32.600 -0.090 0.000 1.374 145 M HN 0.062 nan 8.290 nan 0.000 0.411 146 L N -0.605 120.522 121.223 -0.160 0.000 2.093 146 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 146 L C 1.989 178.790 176.870 -0.115 0.000 1.085 146 L CA 1.994 56.735 54.840 -0.166 0.000 0.755 146 L CB -1.204 40.692 42.059 -0.271 0.000 0.904 146 L HN 0.356 nan 8.230 nan 0.000 0.435 147 T N -0.495 113.992 114.554 -0.112 0.000 2.759 147 T HA -0.206 4.143 4.350 -0.000 0.000 0.269 147 T C 1.889 176.575 174.700 -0.024 0.000 1.042 147 T CA 1.756 63.819 62.100 -0.062 0.000 1.140 147 T CB -0.124 68.709 68.868 -0.058 0.000 0.864 147 T HN 0.351 nan 8.240 nan 0.000 0.455 148 K N 0.516 120.895 120.400 -0.035 0.000 2.031 148 K HA 0.117 4.437 4.320 -0.000 0.000 0.205 148 K C 2.254 178.837 176.600 -0.027 0.000 1.049 148 K CA 0.995 57.272 56.287 -0.016 0.000 0.939 148 K CB -0.278 32.204 32.500 -0.030 0.000 0.717 148 K HN 0.276 nan 8.250 nan 0.000 0.438 149 I N 1.697 122.220 120.570 -0.079 0.000 2.264 149 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 149 I C 2.244 178.353 176.117 -0.013 0.000 1.111 149 I CA 1.090 62.321 61.300 -0.114 0.000 1.382 149 I CB -0.380 37.466 38.000 -0.256 0.000 1.060 149 I HN 0.241 nan 8.210 nan 0.000 0.418 150 N N 0.865 119.568 118.700 0.005 0.000 2.069 150 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 150 N C 1.778 177.324 175.510 0.060 0.000 1.031 150 N CA 1.592 54.669 53.050 0.044 0.000 0.852 150 N CB -0.255 38.250 38.487 0.030 0.000 1.018 150 N HN 0.079 nan 8.380 nan 0.000 0.423 151 V N 0.880 120.826 119.914 0.053 0.000 2.287 151 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 151 V C 2.443 178.588 176.094 0.085 0.000 1.053 151 V CA 1.998 64.335 62.300 0.061 0.000 1.027 151 V CB -1.334 30.532 31.823 0.071 0.000 0.646 151 V HN 0.521 nan 8.190 nan 0.000 0.447 152 A N -0.422 122.458 122.820 0.099 0.000 1.917 152 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 152 A C 2.182 179.909 177.584 0.238 0.000 1.182 152 A CA 2.044 54.176 52.037 0.158 0.000 0.633 152 A CB -0.463 18.605 19.000 0.114 0.000 0.819 152 A HN 0.591 nan 8.150 nan 0.000 0.448 153 E N -0.520 119.809 120.200 0.215 0.000 2.152 153 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 153 E C 2.125 178.827 176.600 0.171 0.000 0.983 153 E CA 0.933 57.476 56.400 0.238 0.000 0.818 153 E CB -0.266 29.567 29.700 0.221 0.000 0.758 153 E HN 0.635 nan 8.360 nan 0.000 0.467 154 Q N 0.313 120.173 119.800 0.101 0.000 2.187 154 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 154 Q C 2.448 178.474 176.000 0.042 0.000 0.957 154 Q CA 0.497 56.323 55.803 0.039 0.000 0.857 154 Q CB -0.381 28.360 28.738 0.005 0.000 0.929 154 Q HN 0.156 nan 8.270 nan 0.000 0.453 155 V N 0.467 120.426 119.914 0.076 0.000 2.358 155 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 155 V C 2.067 178.240 176.094 0.131 0.000 1.047 155 V CA 1.613 63.960 62.300 0.078 0.000 1.035 155 V CB -0.765 31.113 31.823 0.092 0.000 0.658 155 V HN 0.225 nan 8.190 nan 0.000 0.452 156 Y N 2.091 122.396 120.300 0.009 0.000 2.165 156 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 156 Y C 2.509 178.390 175.900 -0.031 0.000 1.155 156 Y CA 1.845 59.910 58.100 -0.058 0.000 1.164 156 Y CB -0.488 37.831 38.460 -0.234 0.000 0.978 156 Y HN 0.324 nan 8.280 nan 0.000 0.513 157 N N 0.051 118.756 118.700 0.009 0.000 2.120 157 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 157 N C 1.893 177.377 175.510 -0.042 0.000 1.024 157 N CA 1.401 54.441 53.050 -0.016 0.000 0.852 157 N CB -0.863 37.615 38.487 -0.014 0.000 1.003 157 N HN 0.392 nan 8.380 nan 0.000 0.424 158 L N 0.996 122.193 121.223 -0.044 0.000 2.046 158 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 158 L C 1.965 178.762 176.870 -0.121 0.000 1.077 158 L CA 1.708 56.502 54.840 -0.077 0.000 0.747 158 L CB -1.150 40.870 42.059 -0.065 0.000 0.896 158 L HN 0.170 nan 8.230 nan 0.000 0.432 159 G N -1.128 107.629 108.800 -0.071 0.000 2.559 159 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 159 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 159 G C 1.580 176.432 174.900 -0.079 0.000 1.126 159 G CA 0.528 45.603 45.100 -0.042 0.000 0.778 159 G HN 0.441 nan 8.290 nan 0.000 0.543 160 R N 0.181 120.594 120.500 -0.145 0.000 2.362 160 R HA 0.144 4.484 4.340 -0.000 0.000 0.227 160 R C 1.006 177.214 176.300 -0.152 0.000 0.905 160 R CA 0.356 56.357 56.100 -0.165 0.000 1.067 160 R CB 0.233 30.376 30.300 -0.261 0.000 1.078 160 R HN 0.327 nan 8.270 nan 0.000 0.516 161 T N -1.350 113.114 114.554 -0.149 0.000 2.900 161 T HA -0.012 4.338 4.350 -0.000 0.000 0.307 161 T C 1.564 176.171 174.700 -0.156 0.000 1.065 161 T CA -0.030 61.985 62.100 -0.141 0.000 1.105 161 T CB 1.658 70.442 68.868 -0.140 0.000 0.979 161 T HN 0.146 nan 8.240 nan 0.000 0.544 162 S N 2.344 117.966 115.700 -0.131 0.000 2.399 162 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 162 S C 1.928 176.448 174.600 -0.133 0.000 1.022 162 S CA 0.810 58.940 58.200 -0.116 0.000 0.983 162 S CB -0.890 62.254 63.200 -0.094 0.000 0.803 162 S HN 0.723 nan 8.310 nan 0.000 0.480 163 I N 1.184 121.664 120.570 -0.149 0.000 2.226 163 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 163 I C 2.485 178.470 176.117 -0.220 0.000 1.100 163 I CA 1.031 62.237 61.300 -0.157 0.000 1.374 163 I CB -0.361 37.552 38.000 -0.145 0.000 1.057 163 I HN 0.220 nan 8.210 nan 0.000 0.413 164 V N 0.677 120.409 119.914 -0.302 0.000 2.346 164 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 164 V C 2.361 178.070 176.094 -0.642 0.000 1.037 164 V CA 1.602 63.584 62.300 -0.528 0.000 1.029 164 V CB -0.595 30.855 31.823 -0.621 0.000 0.663 164 V HN 0.347 nan 8.190 nan 0.000 0.454 165 K N 0.072 120.239 120.400 -0.388 0.000 2.147 165 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 165 K C 2.384 178.964 176.600 -0.034 0.000 1.049 165 K CA 1.603 57.815 56.287 -0.126 0.000 0.936 165 K CB -0.280 32.213 32.500 -0.013 0.000 0.722 165 K HN 0.347 nan 8.250 nan 0.000 0.446 166 S N 0.931 116.578 115.700 -0.088 0.000 2.383 166 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 166 S C 2.116 176.693 174.600 -0.039 0.000 1.026 166 S CA 1.068 59.240 58.200 -0.047 0.000 0.981 166 S CB -0.117 63.046 63.200 -0.062 0.000 0.818 166 S HN 0.424 nan 8.310 nan 0.000 0.472 167 A N 1.425 124.182 122.820 -0.106 0.000 1.877 167 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 167 A C 1.870 179.477 177.584 0.038 0.000 1.186 167 A CA 1.325 53.312 52.037 -0.084 0.000 0.620 167 A CB -0.915 17.979 19.000 -0.176 0.000 0.822 167 A HN 0.599 nan 8.150 nan 0.000 0.443 168 W N 0.069 121.349 121.300 -0.033 0.000 2.332 168 W HA -0.153 4.507 4.660 -0.000 0.000 0.321 168 W C 2.266 178.770 176.519 -0.025 0.000 1.219 168 W CA 1.155 58.482 57.345 -0.029 0.000 1.277 168 W CB -1.456 27.987 29.460 -0.028 0.000 1.161 168 W HN 0.545 nan 8.180 nan 0.000 0.476 169 E N -0.224 120.108 120.200 0.220 0.000 2.113 169 E HA -0.292 4.058 4.350 -0.000 0.000 0.210 169 E C 1.966 178.609 176.600 0.073 0.000 1.040 169 E CA 2.658 59.125 56.400 0.110 0.000 0.847 169 E CB -0.530 29.211 29.700 0.068 0.000 0.755 169 E HN 0.345 nan 8.360 nan 0.000 0.459 170 R N -0.390 120.145 120.500 0.058 0.000 2.313 170 R HA 0.112 4.452 4.340 -0.000 0.000 0.199 170 R C 1.060 177.383 176.300 0.038 0.000 0.958 170 R CA 0.785 56.905 56.100 0.034 0.000 1.047 170 R CB 0.281 30.590 30.300 0.014 0.000 0.955 170 R HN 0.228 nan 8.270 nan 0.000 0.481 171 G N 0.464 109.303 108.800 0.065 0.000 2.159 171 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.227 171 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.227 171 G C -0.238 174.699 174.900 0.061 0.000 0.986 171 G CA 0.098 45.233 45.100 0.059 0.000 0.651 171 G HN 0.495 nan 8.290 nan 0.000 0.523 172 Q N 0.387 120.227 119.800 0.067 0.000 2.352 172 Q HA 0.404 4.744 4.340 -0.000 0.000 0.260 172 Q C 0.451 176.503 176.000 0.086 0.000 0.976 172 Q CA -0.266 55.564 55.803 0.044 0.000 0.881 172 Q CB 0.457 29.198 28.738 0.005 0.000 1.235 172 Q HN 0.333 nan 8.270 nan 0.000 0.419 173 K N 3.725 124.152 120.400 0.045 0.000 2.312 173 K HA 0.302 4.622 4.320 -0.000 0.000 0.287 173 K C -1.530 175.086 176.600 0.026 0.000 1.062 173 K CA -0.316 56.002 56.287 0.050 0.000 0.934 173 K CB 0.328 32.830 32.500 0.004 0.000 1.027 173 K HN 0.407 nan 8.250 nan 0.000 0.478 174 L N 3.343 124.636 121.223 0.117 0.000 2.588 174 L HA 0.305 4.645 4.340 -0.000 0.000 0.263 174 L C -1.490 175.527 176.870 0.245 0.000 0.935 174 L CA -0.024 54.868 54.840 0.086 0.000 0.891 174 L CB 1.991 44.042 42.059 -0.012 0.000 1.318 174 L HN 0.694 nan 8.230 nan 0.000 0.409 175 S N 4.407 120.201 115.700 0.158 0.000 2.536 175 S HA 0.923 5.393 4.470 -0.000 0.000 0.298 175 S C -1.263 173.400 174.600 0.105 0.000 1.083 175 S CA -0.764 57.552 58.200 0.194 0.000 0.995 175 S CB 1.954 65.309 63.200 0.260 0.000 1.058 175 S HN 0.451 nan 8.310 nan 0.000 0.488 176 L N 3.387 124.567 121.223 -0.071 0.000 2.346 176 L HA 0.606 4.946 4.340 -0.000 0.000 0.276 176 L C -0.127 176.491 176.870 -0.420 0.000 1.006 176 L CA -0.189 54.584 54.840 -0.111 0.000 0.817 176 L CB 1.381 43.463 42.059 0.038 0.000 1.272 176 L HN 0.818 nan 8.230 nan 0.000 0.421 177 H N 1.190 120.214 119.070 -0.077 0.000 2.851 177 H HA 0.739 5.295 4.556 -0.000 0.000 0.372 177 H C -0.459 174.626 175.328 -0.406 0.000 1.158 177 H CA -0.955 54.968 56.048 -0.207 0.000 1.159 177 H CB 2.525 32.045 29.762 -0.402 0.000 1.757 177 H HN 0.661 nan 8.280 nan 0.000 0.546 178 G N 2.079 110.776 108.800 -0.171 0.000 2.805 178 G HA2 0.369 4.329 3.960 -0.000 0.000 0.283 178 G HA3 0.369 4.329 3.960 -0.000 0.000 0.283 178 G C -1.477 173.513 174.900 0.150 0.000 1.508 178 G CA -0.444 44.593 45.100 -0.106 0.000 1.042 178 G HN 0.297 nan 8.290 nan 0.000 0.543 179 W N 1.317 122.645 121.300 0.047 0.000 2.820 179 W HA 0.717 5.377 4.660 -0.000 0.000 0.350 179 W C -0.715 175.857 176.519 0.089 0.000 1.116 179 W CA -1.378 56.008 57.345 0.070 0.000 1.146 179 W CB 1.907 31.412 29.460 0.075 0.000 1.433 179 W HN 0.252 nan 8.180 nan 0.000 0.561 180 V N 2.280 122.413 119.914 0.366 0.000 2.483 180 V HA 0.269 4.389 4.120 -0.000 0.000 0.297 180 V C -0.941 175.351 176.094 0.330 0.000 1.027 180 V CA -0.979 61.494 62.300 0.288 0.000 0.855 180 V CB 1.597 33.526 31.823 0.177 0.000 0.995 180 V HN 0.356 nan 8.190 nan 0.000 0.424 181 F N 4.380 124.465 119.950 0.225 0.000 2.421 181 F HA 0.457 4.984 4.527 -0.000 0.000 0.358 181 F C 0.284 176.189 175.800 0.174 0.000 1.115 181 F CA -0.132 57.992 58.000 0.205 0.000 1.160 181 F CB 0.782 39.917 39.000 0.226 0.000 1.123 181 F HN 0.522 nan 8.300 nan 0.000 0.508 182 D N 5.926 126.071 120.400 -0.425 0.000 2.359 182 D HA 0.125 4.765 4.640 -0.000 0.000 0.230 182 D C 1.164 177.096 176.300 -0.614 0.000 1.118 182 D CA -0.331 53.466 54.000 -0.338 0.000 0.844 182 D CB 1.522 42.238 40.800 -0.140 0.000 1.059 182 D HN 0.432 nan 8.370 nan 0.000 0.493 183 V N 2.608 122.298 119.914 -0.374 0.000 2.469 183 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 183 V C 1.708 177.704 176.094 -0.163 0.000 1.064 183 V CA 1.584 63.747 62.300 -0.229 0.000 1.066 183 V CB -1.052 30.781 31.823 0.017 0.000 0.667 183 V HN 0.399 nan 8.190 nan 0.000 0.461 184 N N 2.268 120.896 118.700 -0.119 0.000 2.018 184 N HA -0.194 4.546 4.740 -0.000 0.000 0.196 184 N C 1.337 176.804 175.510 -0.073 0.000 1.043 184 N CA 2.003 55.014 53.050 -0.066 0.000 0.856 184 N CB -0.356 38.110 38.487 -0.035 0.000 1.042 184 N HN 0.860 nan 8.380 nan 0.000 0.423 185 D N -2.397 117.956 120.400 -0.078 0.000 2.433 185 D HA 0.217 4.857 4.640 -0.000 0.000 0.211 185 D C 1.012 177.132 176.300 -0.300 0.000 1.114 185 D CA 0.254 54.237 54.000 -0.029 0.000 0.837 185 D CB 0.046 40.986 40.800 0.233 0.000 0.984 185 D HN 0.258 nan 8.370 nan 0.000 0.505 186 G N -0.325 108.232 108.800 -0.405 0.000 2.148 186 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 186 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 186 G C -0.223 174.385 174.900 -0.486 0.000 0.981 186 G CA 0.035 44.824 45.100 -0.518 0.000 0.670 186 G HN 0.342 nan 8.290 nan 0.000 0.528 187 F N 0.325 120.170 119.950 -0.175 0.000 2.420 187 F HA 0.624 5.150 4.527 -0.000 0.000 0.342 187 F C 1.081 176.871 175.800 -0.017 0.000 1.113 187 F CA -1.122 56.848 58.000 -0.050 0.000 1.059 187 F CB 1.212 40.175 39.000 -0.060 0.000 1.128 187 F HN -0.084 nan 8.300 nan 0.000 0.475 188 L N 4.039 125.428 121.223 0.277 0.000 2.453 188 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 188 L C -0.509 176.410 176.870 0.081 0.000 1.182 188 L CA -0.382 54.591 54.840 0.222 0.000 0.858 188 L CB 0.456 42.592 42.059 0.128 0.000 1.120 188 L HN 0.314 nan 8.230 nan 0.000 0.474 189 V N 1.888 121.858 119.914 0.094 0.000 2.443 189 V HA 0.157 4.277 4.120 -0.000 0.000 0.293 189 V C -0.339 175.799 176.094 0.074 0.000 1.021 189 V CA -0.797 61.525 62.300 0.037 0.000 0.848 189 V CB 1.735 33.585 31.823 0.045 0.000 0.998 189 V HN 0.638 nan 8.190 nan 0.000 0.424 190 D N 3.760 124.164 120.400 0.006 0.000 2.417 190 D HA 0.116 4.756 4.640 -0.000 0.000 0.250 190 D C 0.951 177.339 176.300 0.147 0.000 1.166 190 D CA 0.144 54.220 54.000 0.128 0.000 0.881 190 D CB 1.310 42.144 40.800 0.056 0.000 1.164 190 D HN 0.420 nan 8.370 nan 0.000 0.467 191 Q N 2.778 122.701 119.800 0.205 0.000 2.403 191 Q HA 0.168 4.508 4.340 -0.000 0.000 0.203 191 Q C 1.460 177.518 176.000 0.097 0.000 0.932 191 Q CA 0.715 56.592 55.803 0.124 0.000 0.945 191 Q CB 0.632 29.442 28.738 0.121 0.000 1.045 191 Q HN 0.843 nan 8.270 nan 0.000 0.511 192 G N -0.067 108.809 108.800 0.128 0.000 2.195 192 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 192 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 192 G C 0.149 175.108 174.900 0.098 0.000 0.984 192 G CA 0.191 45.348 45.100 0.094 0.000 0.633 192 G HN 0.218 nan 8.290 nan 0.000 0.525 193 V N 2.461 122.447 119.914 0.121 0.000 2.368 193 V HA 0.736 4.856 4.120 -0.000 0.000 0.266 193 V C 0.422 176.594 176.094 0.130 0.000 1.045 193 V CA 0.028 62.408 62.300 0.134 0.000 0.899 193 V CB 1.453 33.382 31.823 0.176 0.000 1.006 193 V HN 0.409 nan 8.190 nan 0.000 0.470 194 M N 4.828 124.492 119.600 0.106 0.000 2.267 194 M HA 0.735 5.215 4.480 -0.000 0.000 0.289 194 M C -1.085 175.239 176.300 0.040 0.000 1.043 194 M CA -0.389 54.947 55.300 0.060 0.000 0.928 194 M CB 2.020 34.676 32.600 0.093 0.000 1.613 194 M HN 0.677 nan 8.290 nan 0.000 0.450 195 A N 2.897 125.731 122.820 0.023 0.000 2.343 195 A HA 0.693 5.013 4.320 -0.000 0.000 0.308 195 A C 0.325 177.940 177.584 0.051 0.000 1.092 195 A CA -0.342 51.724 52.037 0.049 0.000 0.751 195 A CB 0.724 19.834 19.000 0.183 0.000 1.203 195 A HN 0.866 nan 8.150 nan 0.000 0.452 196 T N -1.766 112.718 114.554 -0.117 0.000 3.040 196 T HA 0.471 4.821 4.350 -0.000 0.000 0.266 196 T C 0.494 174.716 174.700 -0.797 0.000 1.005 196 T CA 0.582 62.581 62.100 -0.168 0.000 0.906 196 T CB -0.613 68.203 68.868 -0.087 0.000 1.082 196 T HN 1.760 nan 8.240 nan 0.000 0.531 197 S N -0.420 114.572 115.700 -1.180 0.000 2.655 197 S HA 0.582 5.052 4.470 -0.000 0.000 0.266 197 S C 0.221 174.161 174.600 -1.100 0.000 1.149 197 S CA -0.885 56.364 58.200 -1.584 0.000 0.818 197 S CB 1.917 64.680 63.200 -0.730 0.000 1.130 197 S HN 0.005 nan 8.310 nan 0.000 0.476 198 R N 0.976 121.096 120.500 -0.633 0.000 2.090 198 R HA 0.122 4.462 4.340 -0.000 0.000 0.228 198 R C 2.066 178.311 176.300 -0.091 0.000 1.110 198 R CA 2.186 58.186 56.100 -0.166 0.000 0.973 198 R CB -0.750 29.556 30.300 0.010 0.000 0.869 198 R HN 0.860 nan 8.270 nan 0.000 0.440 199 E N -0.758 119.369 120.200 -0.122 0.000 2.106 199 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 199 E C 1.272 177.849 176.600 -0.038 0.000 0.984 199 E CA 1.759 58.126 56.400 -0.055 0.000 0.806 199 E CB -0.062 29.602 29.700 -0.060 0.000 0.750 199 E HN 0.513 nan 8.360 nan 0.000 0.458 200 T N -0.326 114.175 114.554 -0.089 0.000 2.915 200 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 200 T C 1.877 176.586 174.700 0.016 0.000 1.071 200 T CA 0.864 62.934 62.100 -0.049 0.000 1.132 200 T CB -0.264 68.550 68.868 -0.089 0.000 0.878 200 T HN 0.129 nan 8.240 nan 0.000 0.479 201 L N 1.197 122.437 121.223 0.027 0.000 2.017 201 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 201 L C 2.639 179.644 176.870 0.226 0.000 1.073 201 L CA 1.837 56.771 54.840 0.157 0.000 0.745 201 L CB -0.690 41.489 42.059 0.201 0.000 0.894 201 L HN 0.072 nan 8.230 nan 0.000 0.432 202 E N -0.105 120.208 120.200 0.189 0.000 2.031 202 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 202 E C 2.330 179.026 176.600 0.159 0.000 0.994 202 E CA 1.902 58.426 56.400 0.206 0.000 0.800 202 E CB -0.369 29.418 29.700 0.144 0.000 0.752 202 E HN 0.574 nan 8.360 nan 0.000 0.447 203 I N 1.186 121.814 120.570 0.096 0.000 2.179 203 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 203 I C 2.574 178.725 176.117 0.055 0.000 1.088 203 I CA 1.530 62.866 61.300 0.060 0.000 1.357 203 I CB -0.375 37.645 38.000 0.033 0.000 1.051 203 I HN 0.087 nan 8.210 nan 0.000 0.409 204 S N 0.173 115.917 115.700 0.073 0.000 2.387 204 S HA -0.250 4.219 4.470 -0.000 0.000 0.226 204 S C 2.144 176.779 174.600 0.059 0.000 1.026 204 S CA 0.745 58.982 58.200 0.062 0.000 0.972 204 S CB -0.939 62.306 63.200 0.074 0.000 0.814 204 S HN 0.521 nan 8.310 nan 0.000 0.477 205 Y N 2.579 122.866 120.300 -0.023 0.000 2.128 205 Y HA -0.066 4.484 4.550 -0.000 0.000 0.284 205 Y C 2.584 178.424 175.900 -0.100 0.000 1.154 205 Y CA 1.825 59.863 58.100 -0.105 0.000 1.149 205 Y CB -0.374 37.916 38.460 -0.283 0.000 0.976 205 Y HN 0.139 nan 8.280 nan 0.000 0.505 206 R N -0.116 120.301 120.500 -0.138 0.000 2.066 206 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 206 R C 1.960 178.165 176.300 -0.158 0.000 1.131 206 R CA 1.454 57.448 56.100 -0.177 0.000 0.955 206 R CB -0.337 29.951 30.300 -0.020 0.000 0.851 206 R HN 0.366 nan 8.270 nan 0.000 0.432 207 N N 0.644 119.290 118.700 -0.090 0.000 2.166 207 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 207 N C 1.556 177.012 175.510 -0.090 0.000 1.019 207 N CA 1.461 54.471 53.050 -0.066 0.000 0.856 207 N CB -0.341 38.129 38.487 -0.029 0.000 0.993 207 N HN 0.222 nan 8.380 nan 0.000 0.426 208 A N 1.304 124.050 122.820 -0.123 0.000 1.877 208 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 208 A C 2.066 179.556 177.584 -0.158 0.000 1.186 208 A CA 0.974 52.938 52.037 -0.121 0.000 0.620 208 A CB -0.465 18.467 19.000 -0.114 0.000 0.822 208 A HN 0.131 nan 8.150 nan 0.000 0.443 209 I N -0.026 120.392 120.570 -0.252 0.000 2.315 209 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 209 I C 2.888 178.942 176.117 -0.105 0.000 1.117 209 I CA 1.422 62.601 61.300 -0.202 0.000 1.404 209 I CB -1.624 36.226 38.000 -0.250 0.000 1.071 209 I HN 0.366 nan 8.210 nan 0.000 0.419 210 A N 0.827 123.589 122.820 -0.096 0.000 1.930 210 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 210 A C 2.493 180.052 177.584 -0.043 0.000 1.175 210 A CA 1.269 53.274 52.037 -0.053 0.000 0.627 210 A CB -0.521 18.452 19.000 -0.046 0.000 0.815 210 A HN 0.289 nan 8.150 nan 0.000 0.443 211 R N -0.534 119.935 120.500 -0.050 0.000 2.073 211 R HA -0.012 4.328 4.340 -0.000 0.000 0.234 211 R C 1.995 178.270 176.300 -0.041 0.000 1.134 211 R CA 1.450 57.526 56.100 -0.040 0.000 0.952 211 R CB -0.502 29.775 30.300 -0.038 0.000 0.850 211 R HN 0.512 nan 8.270 nan 0.000 0.433 212 L N 0.234 121.425 121.223 -0.054 0.000 2.187 212 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 212 L C 1.941 178.787 176.870 -0.041 0.000 1.100 212 L CA 1.096 55.903 54.840 -0.056 0.000 0.765 212 L CB -0.250 41.758 42.059 -0.085 0.000 0.904 212 L HN 0.178 nan 8.230 nan 0.000 0.437 213 S N -0.610 115.073 115.700 -0.029 0.000 2.522 213 S HA 0.118 4.588 4.470 -0.000 0.000 0.227 213 S C 0.877 175.468 174.600 -0.015 0.000 0.986 213 S CA 0.178 58.371 58.200 -0.012 0.000 0.929 213 S CB 0.038 63.241 63.200 0.005 0.000 0.769 213 S HN 0.103 nan 8.310 nan 0.000 0.529 214 I N 3.310 123.868 120.570 -0.019 0.000 2.363 214 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 214 I C -0.162 175.941 176.117 -0.022 0.000 1.075 214 I CA -0.084 61.205 61.300 -0.018 0.000 1.333 214 I CB -0.397 37.592 38.000 -0.017 0.000 1.415 214 I HN 0.102 nan 8.210 nan 0.000 0.502 215 L N 6.242 127.451 121.223 -0.023 0.000 2.325 215 L HA 0.442 4.782 4.340 -0.000 0.000 0.278 215 L C -0.184 176.673 176.870 -0.023 0.000 1.023 215 L CA -0.796 54.029 54.840 -0.026 0.000 0.811 215 L CB 1.577 43.616 42.059 -0.032 0.000 1.249 215 L HN 0.447 nan 8.230 nan 0.000 0.431 216 D N 0.457 120.844 120.400 -0.023 0.000 2.326 216 D HA 0.324 4.964 4.640 -0.000 0.000 0.251 216 D C -0.162 176.126 176.300 -0.019 0.000 1.023 216 D CA -0.648 53.340 54.000 -0.020 0.000 0.966 216 D CB 1.000 41.788 40.800 -0.020 0.000 1.156 216 D HN 0.389 nan 8.370 nan 0.000 0.494 217 E N 0.000 120.190 120.200 -0.016 0.000 2.725 217 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 217 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 217 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440