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 2nz8_1_B DATA FIRST_RESID 1231 DATA SEQUENCE ARRKEFIMAE LIQTEKAYVR DLRECMDTYL WEMTSGVEEI PPGIVNKELI DATA SEQUENCE IFGNMQEIYE FHNNIFLKEL EKYEQLPEDV GHCFVTWADK FQMYVTYCKN DATA SEQUENCE KPDSTQLILE HAGSYFDEIQ QRHGLANSIS SYLIKPVQRI TKYQLLLKEL DATA SEQUENCE LTCCEEGKGE IKDGLEVMLS VPKRANDAMH LSMLEGFXXX XXSQGELILQ DATA SEQUENCE ESFQXXXXXX XXXXXXXXHL FLFEMSLVFS KEVKDSSGRS KYLYKSKLFT DATA SEQUENCE SELGVTEHVE GDPCKFAXXX XXXXTSDNKI VLKASSIENK QDWIKHIREV DATA SEQUENCE IQERT 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 1231 A HA 0.000 nan 4.320 nan 0.000 0.244 1231 A C 0.000 177.602 177.584 0.030 0.000 1.274 1231 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1231 A CB 0.000 19.011 19.000 0.018 0.000 0.831 1232 R N 0.941 121.468 120.500 0.046 0.000 2.075 1232 R HA -0.040 4.300 4.340 -0.001 0.000 0.232 1232 R C 2.118 178.515 176.300 0.161 0.000 1.126 1232 R CA 2.163 58.295 56.100 0.053 0.000 0.963 1232 R CB -0.334 30.027 30.300 0.100 0.000 0.858 1232 R HN 0.445 nan 8.270 nan 0.000 0.435 1233 R N 0.781 121.396 120.500 0.193 0.000 2.083 1233 R HA -0.122 4.218 4.340 -0.001 0.000 0.237 1233 R C 1.986 178.395 176.300 0.181 0.000 1.137 1233 R CA 2.134 58.368 56.100 0.223 0.000 0.951 1233 R CB -0.285 30.088 30.300 0.122 0.000 0.851 1233 R HN 0.197 nan 8.270 nan 0.000 0.434 1234 K N 0.046 120.508 120.400 0.104 0.000 2.063 1234 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 1234 K C 1.954 178.592 176.600 0.063 0.000 1.048 1234 K CA 1.975 58.308 56.287 0.076 0.000 0.928 1234 K CB -0.023 32.508 32.500 0.052 0.000 0.713 1234 K HN 0.343 nan 8.250 nan 0.000 0.442 1235 E N -0.584 119.623 120.200 0.013 0.000 2.077 1235 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 1235 E C 1.859 178.418 176.600 -0.068 0.000 0.989 1235 E CA 1.151 57.508 56.400 -0.070 0.000 0.800 1235 E CB -0.087 29.501 29.700 -0.187 0.000 0.746 1235 E HN 0.221 nan 8.360 nan 0.000 0.452 1236 F N 0.707 120.672 119.950 0.026 0.000 2.134 1236 F HA -0.161 4.365 4.527 -0.001 0.000 0.299 1236 F C 2.141 177.959 175.800 0.029 0.000 1.097 1236 F CA 1.000 59.015 58.000 0.024 0.000 1.264 1236 F CB -0.296 38.715 39.000 0.018 0.000 1.001 1236 F HN -0.004 nan 8.300 nan 0.000 0.479 1237 I N -1.213 119.489 120.570 0.219 0.000 2.202 1237 I HA -0.317 3.853 4.170 -0.001 0.000 0.242 1237 I C 2.399 178.589 176.117 0.122 0.000 1.091 1237 I CA 1.135 62.520 61.300 0.142 0.000 1.368 1237 I CB -0.396 37.668 38.000 0.107 0.000 1.058 1237 I HN 0.108 nan 8.210 nan 0.000 0.410 1238 M N 0.962 120.625 119.600 0.106 0.000 2.117 1238 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 1238 M C 2.296 178.650 176.300 0.090 0.000 1.065 1238 M CA 2.097 57.455 55.300 0.097 0.000 1.114 1238 M CB -0.542 32.103 32.600 0.076 0.000 1.361 1238 M HN 0.251 nan 8.290 nan 0.000 0.408 1239 A N -0.719 122.146 122.820 0.075 0.000 1.883 1239 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 1239 A C 2.131 179.771 177.584 0.094 0.000 1.186 1239 A CA 2.145 54.223 52.037 0.069 0.000 0.624 1239 A CB -1.025 18.003 19.000 0.048 0.000 0.822 1239 A HN 0.671 nan 8.150 nan 0.000 0.444 1240 E N -0.627 119.643 120.200 0.117 0.000 2.051 1240 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 1240 E C 1.927 178.587 176.600 0.100 0.000 0.991 1240 E CA 1.395 57.857 56.400 0.103 0.000 0.799 1240 E CB -0.234 29.524 29.700 0.096 0.000 0.748 1240 E HN 0.440 nan 8.360 nan 0.000 0.449 1241 L N 1.086 122.381 121.223 0.120 0.000 1.990 1241 L HA -0.203 4.137 4.340 -0.001 0.000 0.213 1241 L C 2.137 179.105 176.870 0.164 0.000 1.072 1241 L CA 1.786 56.724 54.840 0.164 0.000 0.755 1241 L CB -0.532 41.655 42.059 0.212 0.000 0.889 1241 L HN 0.258 nan 8.230 nan 0.000 0.432 1242 I N -0.993 119.654 120.570 0.128 0.000 2.142 1242 I HA -0.301 3.868 4.170 -0.001 0.000 0.240 1242 I C 2.585 178.761 176.117 0.098 0.000 1.078 1242 I CA 1.442 62.804 61.300 0.103 0.000 1.343 1242 I CB -0.303 37.738 38.000 0.070 0.000 1.046 1242 I HN 0.354 nan 8.210 nan 0.000 0.405 1243 Q N 0.327 120.179 119.800 0.087 0.000 2.124 1243 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 1243 Q C 2.277 178.331 176.000 0.090 0.000 0.977 1243 Q CA 2.417 58.267 55.803 0.080 0.000 0.850 1243 Q CB -0.322 28.458 28.738 0.070 0.000 0.901 1243 Q HN 0.656 nan 8.270 nan 0.000 0.429 1244 T N -2.438 112.170 114.554 0.090 0.000 2.951 1244 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 1244 T C 1.621 176.399 174.700 0.130 0.000 1.073 1244 T CA 1.232 63.382 62.100 0.083 0.000 1.134 1244 T CB -0.197 68.691 68.868 0.033 0.000 0.884 1244 T HN 0.248 nan 8.240 nan 0.000 0.479 1245 E N 1.714 122.014 120.200 0.166 0.000 2.047 1245 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 1245 E C 2.228 178.959 176.600 0.219 0.000 0.987 1245 E CA 1.276 57.825 56.400 0.249 0.000 0.799 1245 E CB -0.212 29.654 29.700 0.276 0.000 0.752 1245 E HN 0.573 nan 8.360 nan 0.000 0.449 1246 K N -0.056 120.432 120.400 0.147 0.000 2.032 1246 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 1246 K C 2.215 178.887 176.600 0.121 0.000 1.048 1246 K CA 1.236 57.590 56.287 0.111 0.000 0.927 1246 K CB -0.281 32.265 32.500 0.078 0.000 0.712 1246 K HN 0.196 nan 8.250 nan 0.000 0.441 1247 A N 0.846 123.743 122.820 0.129 0.000 1.933 1247 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 1247 A C 2.083 179.774 177.584 0.178 0.000 1.175 1247 A CA 1.377 53.493 52.037 0.131 0.000 0.628 1247 A CB -0.747 18.320 19.000 0.112 0.000 0.814 1247 A HN 0.421 nan 8.150 nan 0.000 0.444 1248 Y N 0.777 121.113 120.300 0.060 0.000 2.145 1248 Y HA -0.178 4.371 4.550 -0.001 0.000 0.286 1248 Y C 2.364 178.313 175.900 0.081 0.000 1.145 1248 Y CA 1.770 59.902 58.100 0.052 0.000 1.148 1248 Y CB -0.556 37.906 38.460 0.003 0.000 0.981 1248 Y HN 0.063 nan 8.280 nan 0.000 0.507 1249 V N 1.077 120.998 119.914 0.010 0.000 2.287 1249 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 1249 V C 2.501 178.640 176.094 0.076 0.000 1.053 1249 V CA 2.317 64.615 62.300 -0.004 0.000 1.027 1249 V CB -0.650 31.206 31.823 0.055 0.000 0.646 1249 V HN 0.347 nan 8.190 nan 0.000 0.447 1250 R N -0.112 120.436 120.500 0.080 0.000 2.091 1250 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 1250 R C 2.110 178.443 176.300 0.055 0.000 1.136 1250 R CA 1.853 57.995 56.100 0.070 0.000 0.959 1250 R CB -0.569 29.777 30.300 0.077 0.000 0.856 1250 R HN 0.536 nan 8.270 nan 0.000 0.437 1251 D N 0.807 121.265 120.400 0.096 0.000 2.104 1251 D HA -0.146 4.494 4.640 -0.001 0.000 0.194 1251 D C 2.056 178.380 176.300 0.038 0.000 0.994 1251 D CA 1.108 55.230 54.000 0.204 0.000 0.830 1251 D CB -0.263 40.702 40.800 0.274 0.000 0.959 1251 D HN 0.168 nan 8.370 nan 0.000 0.452 1252 L N 0.176 121.345 121.223 -0.091 0.000 2.017 1252 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 1252 L C 2.581 179.282 176.870 -0.280 0.000 1.073 1252 L CA 0.931 55.673 54.840 -0.164 0.000 0.745 1252 L CB -0.351 41.608 42.059 -0.166 0.000 0.894 1252 L HN -0.032 nan 8.230 nan 0.000 0.432 1253 R N 0.532 120.860 120.500 -0.286 0.000 2.083 1253 R HA -0.162 4.178 4.340 -0.001 0.000 0.237 1253 R C 2.169 178.280 176.300 -0.316 0.000 1.137 1253 R CA 1.497 57.345 56.100 -0.419 0.000 0.951 1253 R CB -0.303 29.863 30.300 -0.223 0.000 0.851 1253 R HN 0.326 nan 8.270 nan 0.000 0.434 1254 E N -0.406 119.645 120.200 -0.248 0.000 2.058 1254 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 1254 E C 2.141 178.442 176.600 -0.497 0.000 0.997 1254 E CA 1.488 57.709 56.400 -0.297 0.000 0.801 1254 E CB -0.511 29.083 29.700 -0.178 0.000 0.746 1254 E HN 0.425 nan 8.360 nan 0.000 0.450 1255 C N 0.853 119.733 119.300 -0.700 0.000 2.398 1255 C HA -0.168 4.291 4.460 -0.001 0.000 0.276 1255 C C 2.787 177.626 174.990 -0.252 0.000 1.222 1255 C CA 1.008 59.691 59.018 -0.558 0.000 1.746 1255 C CB -0.859 26.656 27.740 -0.375 0.000 2.039 1255 C HN 0.401 nan 8.230 nan 0.000 0.470 1256 M N 0.032 119.457 119.600 -0.292 0.000 2.254 1256 M HA -0.084 4.395 4.480 -0.001 0.000 0.265 1256 M C 1.571 177.744 176.300 -0.212 0.000 1.066 1256 M CA 1.653 56.773 55.300 -0.299 0.000 1.123 1256 M CB -0.633 31.765 32.600 -0.338 0.000 1.388 1256 M HN 0.319 nan 8.290 nan 0.000 0.425 1257 D N 0.236 120.497 120.400 -0.232 0.000 2.219 1257 D HA -0.096 4.544 4.640 -0.001 0.000 0.205 1257 D C 1.973 178.175 176.300 -0.162 0.000 0.970 1257 D CA 1.796 55.676 54.000 -0.199 0.000 0.851 1257 D CB 0.035 40.696 40.800 -0.232 0.000 0.943 1257 D HN 0.484 nan 8.370 nan 0.000 0.488 1258 T N -2.646 111.771 114.554 -0.228 0.000 3.571 1258 T HA -0.007 4.343 4.350 -0.001 0.000 0.217 1258 T C 1.835 176.400 174.700 -0.224 0.000 0.925 1258 T CA -0.126 61.745 62.100 -0.382 0.000 1.376 1258 T CB -0.843 67.588 68.868 -0.728 0.000 1.375 1258 T HN -0.085 nan 8.240 nan 0.000 0.404 1259 Y N 1.739 122.026 120.300 -0.021 0.000 2.128 1259 Y HA 0.104 4.653 4.550 -0.000 0.000 0.284 1259 Y C 2.561 178.652 175.900 0.318 0.000 1.154 1259 Y CA 0.865 59.110 58.100 0.242 0.000 1.149 1259 Y CB -0.961 37.695 38.460 0.326 0.000 0.976 1259 Y HN 0.196 nan 8.280 nan 0.000 0.505 1260 L N -0.853 120.402 121.223 0.053 0.000 1.994 1260 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 1260 L C 2.190 179.039 176.870 -0.036 0.000 1.071 1260 L CA 1.698 56.294 54.840 -0.408 0.000 0.745 1260 L CB -1.155 40.339 42.059 -0.942 0.000 0.892 1260 L HN 0.415 nan 8.230 nan 0.000 0.431 1261 W N 0.731 121.948 121.300 -0.138 0.000 2.342 1261 W HA -0.208 4.452 4.660 -0.001 0.000 0.297 1261 W C 2.318 178.848 176.519 0.018 0.000 1.213 1261 W CA 1.914 59.218 57.345 -0.068 0.000 1.251 1261 W CB 0.074 29.488 29.460 -0.077 0.000 1.136 1261 W HN 0.193 nan 8.180 nan 0.000 0.526 1262 E N -0.183 120.191 120.200 0.291 0.000 2.110 1262 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 1262 E C 2.167 178.837 176.600 0.117 0.000 0.988 1262 E CA 1.712 58.227 56.400 0.191 0.000 0.804 1262 E CB -0.840 29.009 29.700 0.248 0.000 0.745 1262 E HN 0.468 nan 8.360 nan 0.000 0.458 1263 M N 0.353 120.090 119.600 0.228 0.000 2.117 1263 M HA -0.133 4.346 4.480 -0.001 0.000 0.262 1263 M C 2.463 178.757 176.300 -0.010 0.000 1.065 1263 M CA 2.084 57.503 55.300 0.198 0.000 1.114 1263 M CB -0.446 32.354 32.600 0.332 0.000 1.361 1263 M HN 0.158 nan 8.290 nan 0.000 0.408 1264 T N -3.817 110.667 114.554 -0.118 0.000 3.009 1264 T HA 0.089 4.439 4.350 -0.001 0.000 0.258 1264 T C 1.327 175.830 174.700 -0.330 0.000 1.063 1264 T CA 1.122 63.108 62.100 -0.190 0.000 1.139 1264 T CB 0.024 68.787 68.868 -0.175 0.000 0.890 1264 T HN 0.254 nan 8.240 nan 0.000 0.471 1265 S N 0.007 115.335 115.700 -0.620 0.000 2.817 1265 S HA 0.458 4.928 4.470 -0.001 0.000 0.262 1265 S C 0.955 174.986 174.600 -0.948 0.000 1.051 1265 S CA -0.421 57.279 58.200 -0.834 0.000 1.185 1265 S CB 0.725 63.205 63.200 -1.200 0.000 1.152 1265 S HN 0.767 nan 8.310 nan 0.000 0.653 1266 G N 0.890 109.275 108.800 -0.692 0.000 2.599 1266 G HA2 0.427 4.386 3.960 -0.001 0.000 0.264 1266 G HA3 0.427 4.386 3.960 -0.001 0.000 0.264 1266 G C 0.741 175.576 174.900 -0.108 0.000 1.200 1266 G CA -0.372 44.526 45.100 -0.337 0.000 0.896 1266 G HN 0.129 nan 8.290 nan 0.000 0.536 1267 V N 0.082 120.011 119.914 0.024 0.000 2.725 1267 V HA 0.038 4.158 4.120 -0.001 0.000 0.247 1267 V C 1.143 177.268 176.094 0.051 0.000 1.058 1267 V CA 0.948 63.270 62.300 0.037 0.000 1.080 1267 V CB -0.446 31.419 31.823 0.069 0.000 0.713 1267 V HN 0.518 nan 8.190 nan 0.000 0.465 1268 E N 1.162 121.416 120.200 0.092 0.000 2.373 1268 E HA 0.143 4.493 4.350 -0.001 0.000 0.263 1268 E C 0.067 176.735 176.600 0.113 0.000 1.073 1268 E CA -0.225 56.242 56.400 0.111 0.000 0.894 1268 E CB 0.866 30.654 29.700 0.148 0.000 1.008 1268 E HN 0.478 nan 8.360 nan 0.000 0.420 1269 E N 1.627 121.872 120.200 0.076 0.000 2.452 1269 E HA 0.011 4.360 4.350 -0.001 0.000 0.261 1269 E C -0.572 176.009 176.600 -0.031 0.000 0.987 1269 E CA 0.055 56.466 56.400 0.017 0.000 0.926 1269 E CB 0.415 30.118 29.700 0.005 0.000 0.934 1269 E HN 0.291 nan 8.360 nan 0.000 0.452 1270 I N 6.221 126.682 120.570 -0.181 0.000 2.377 1270 I HA 0.269 4.439 4.170 -0.001 0.000 0.293 1270 I C -2.064 173.840 176.117 -0.354 0.000 0.987 1270 I CA -2.491 58.515 61.300 -0.490 0.000 1.185 1270 I CB 1.534 39.281 38.000 -0.422 0.000 1.341 1270 I HN 0.452 nan 8.210 nan 0.000 0.455 1271 P HA 0.076 nan 4.420 nan 0.000 0.266 1271 P C -2.132 175.071 177.300 -0.160 0.000 1.195 1271 P CA -0.902 62.071 63.100 -0.212 0.000 0.768 1271 P CB 0.036 31.627 31.700 -0.182 0.000 0.838 1272 P HA -0.114 nan 4.420 nan 0.000 0.220 1272 P C 1.435 178.685 177.300 -0.083 0.000 1.148 1272 P CA 1.539 64.592 63.100 -0.078 0.000 0.803 1272 P CB -0.187 31.485 31.700 -0.047 0.000 0.782 1273 G N -0.076 108.686 108.800 -0.063 0.000 2.534 1273 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.217 1273 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.217 1273 G C 1.268 176.072 174.900 -0.160 0.000 1.128 1273 G CA 0.434 45.450 45.100 -0.141 0.000 0.784 1273 G HN 0.446 nan 8.290 nan 0.000 0.542 1274 I N -2.810 117.703 120.570 -0.095 0.000 4.288 1274 I HA 0.422 4.592 4.170 -0.001 0.000 0.331 1274 I C 0.430 176.509 176.117 -0.064 0.000 1.322 1274 I CA -0.469 60.795 61.300 -0.060 0.000 1.149 1274 I CB 0.549 38.545 38.000 -0.007 0.000 1.112 1274 I HN -0.210 nan 8.210 nan 0.000 0.403 1275 V N 4.651 124.503 119.914 -0.103 0.000 2.617 1275 V HA 0.013 4.133 4.120 -0.001 0.000 0.304 1275 V C 0.547 176.611 176.094 -0.050 0.000 1.040 1275 V CA 0.981 63.227 62.300 -0.089 0.000 1.149 1275 V CB -0.373 31.388 31.823 -0.102 0.000 0.914 1275 V HN 0.832 nan 8.190 nan 0.000 0.487 1276 N N 3.676 122.359 118.700 -0.028 0.000 2.753 1276 N HA -0.184 4.556 4.740 -0.001 0.000 0.251 1276 N C 0.409 175.924 175.510 0.009 0.000 1.097 1276 N CA 1.524 54.568 53.050 -0.011 0.000 0.786 1276 N CB -0.841 37.632 38.487 -0.024 0.000 1.137 1276 N HN 0.831 nan 8.380 nan 0.000 0.566 1277 K N 0.825 121.241 120.400 0.028 0.000 2.593 1277 K HA 0.070 4.389 4.320 -0.001 0.000 0.208 1277 K C 1.314 177.979 176.600 0.109 0.000 1.051 1277 K CA -0.196 56.116 56.287 0.041 0.000 1.111 1277 K CB 0.502 33.004 32.500 0.003 0.000 0.849 1277 K HN 0.290 nan 8.250 nan 0.000 0.479 1278 E N 0.771 121.069 120.200 0.163 0.000 2.204 1278 E HA -0.190 4.160 4.350 -0.001 0.000 0.195 1278 E C 1.434 178.216 176.600 0.303 0.000 0.990 1278 E CA 0.982 57.576 56.400 0.322 0.000 0.821 1278 E CB -0.162 29.698 29.700 0.267 0.000 0.750 1278 E HN 0.164 nan 8.360 nan 0.000 0.477 1279 L N 1.014 122.331 121.223 0.157 0.000 2.093 1279 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 1279 L C 2.534 179.455 176.870 0.084 0.000 1.085 1279 L CA 1.226 56.137 54.840 0.118 0.000 0.755 1279 L CB -0.449 41.650 42.059 0.067 0.000 0.904 1279 L HN 0.123 nan 8.230 nan 0.000 0.435 1280 I N -1.288 119.314 120.570 0.053 0.000 2.233 1280 I HA -0.288 3.882 4.170 -0.001 0.000 0.243 1280 I C 2.309 178.400 176.117 -0.044 0.000 1.093 1280 I CA 1.233 62.532 61.300 -0.002 0.000 1.380 1280 I CB -0.211 37.782 38.000 -0.012 0.000 1.067 1280 I HN 0.126 nan 8.210 nan 0.000 0.413 1281 I N -0.006 120.540 120.570 -0.039 0.000 2.179 1281 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 1281 I C 1.786 177.671 176.117 -0.387 0.000 1.088 1281 I CA 1.818 62.967 61.300 -0.252 0.000 1.357 1281 I CB -0.188 37.605 38.000 -0.345 0.000 1.051 1281 I HN 0.093 nan 8.210 nan 0.000 0.409 1282 F N 0.408 120.356 119.950 -0.004 0.000 2.727 1282 F HA 0.330 4.857 4.527 -0.000 0.000 0.302 1282 F C 1.751 177.599 175.800 0.081 0.000 1.097 1282 F CA 0.353 58.380 58.000 0.045 0.000 1.330 1282 F CB -0.577 38.458 39.000 0.059 0.000 1.084 1282 F HN 0.133 nan 8.300 nan 0.000 0.578 1283 G N 2.139 111.007 108.800 0.113 0.000 2.614 1283 G HA2 -0.430 3.530 3.960 -0.001 0.000 0.303 1283 G HA3 -0.430 3.530 3.960 -0.001 0.000 0.303 1283 G C 0.646 175.651 174.900 0.176 0.000 1.270 1283 G CA 0.567 45.702 45.100 0.057 0.000 0.988 1283 G HN 0.457 nan 8.290 nan 0.000 0.551 1284 N N 0.839 119.676 118.700 0.228 0.000 2.455 1284 N HA 0.204 4.944 4.740 -0.001 0.000 0.258 1284 N C 1.680 177.311 175.510 0.202 0.000 1.158 1284 N CA 0.786 53.949 53.050 0.188 0.000 0.893 1284 N CB 0.187 38.750 38.487 0.127 0.000 1.173 1284 N HN 0.752 nan 8.380 nan 0.000 0.503 1285 M N 0.086 119.852 119.600 0.276 0.000 2.106 1285 M HA -0.278 4.202 4.480 -0.001 0.000 0.259 1285 M C 2.149 178.518 176.300 0.115 0.000 1.068 1285 M CA 1.785 57.190 55.300 0.176 0.000 1.100 1285 M CB -0.020 32.726 32.600 0.243 0.000 1.351 1285 M HN 0.393 nan 8.290 nan 0.000 0.404 1286 Q N 0.036 119.900 119.800 0.107 0.000 2.084 1286 Q HA -0.277 4.062 4.340 -0.001 0.000 0.202 1286 Q C 1.895 177.981 176.000 0.143 0.000 0.978 1286 Q CA 2.140 58.008 55.803 0.109 0.000 0.844 1286 Q CB -0.240 28.533 28.738 0.060 0.000 0.898 1286 Q HN 0.701 nan 8.270 nan 0.000 0.426 1287 E N 0.062 120.323 120.200 0.101 0.000 2.118 1287 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 1287 E C 1.942 178.598 176.600 0.093 0.000 0.992 1287 E CA 1.283 57.729 56.400 0.077 0.000 0.804 1287 E CB -0.109 29.618 29.700 0.045 0.000 0.741 1287 E HN 0.475 nan 8.360 nan 0.000 0.458 1288 I N 0.074 120.697 120.570 0.088 0.000 2.202 1288 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 1288 I C 2.387 178.661 176.117 0.261 0.000 1.091 1288 I CA 1.093 62.472 61.300 0.133 0.000 1.368 1288 I CB -0.435 37.527 38.000 -0.063 0.000 1.058 1288 I HN 0.239 nan 8.210 nan 0.000 0.410 1289 Y N 2.096 122.425 120.300 0.048 0.000 2.128 1289 Y HA -0.302 4.248 4.550 -0.001 0.000 0.284 1289 Y C 2.418 178.342 175.900 0.040 0.000 1.154 1289 Y CA 1.868 59.973 58.100 0.008 0.000 1.149 1289 Y CB -0.335 38.093 38.460 -0.053 0.000 0.976 1289 Y HN 0.162 nan 8.280 nan 0.000 0.505 1290 E N -0.571 119.621 120.200 -0.013 0.000 2.058 1290 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 1290 E C 1.995 178.526 176.600 -0.116 0.000 0.997 1290 E CA 1.437 57.773 56.400 -0.106 0.000 0.801 1290 E CB -0.547 29.174 29.700 0.035 0.000 0.746 1290 E HN 0.536 nan 8.360 nan 0.000 0.450 1291 F N 1.716 121.558 119.950 -0.179 0.000 2.046 1291 F HA -0.260 4.267 4.527 -0.000 0.000 0.297 1291 F C 2.216 177.829 175.800 -0.312 0.000 1.123 1291 F CA 1.891 59.720 58.000 -0.285 0.000 1.199 1291 F CB -0.535 38.256 39.000 -0.349 0.000 0.972 1291 F HN 0.087 nan 8.300 nan 0.000 0.474 1292 H N -0.805 117.964 119.070 -0.501 0.000 2.389 1292 H HA -0.122 4.433 4.556 -0.001 0.000 0.299 1292 H C 1.945 177.036 175.328 -0.396 0.000 1.081 1292 H CA 1.606 57.367 56.048 -0.478 0.000 1.345 1292 H CB -0.594 29.116 29.762 -0.087 0.000 1.393 1292 H HN 0.315 nan 8.280 nan 0.000 0.520 1293 N N 0.761 119.240 118.700 -0.369 0.000 2.216 1293 N HA -0.102 4.637 4.740 -0.001 0.000 0.183 1293 N C 1.387 176.711 175.510 -0.311 0.000 1.017 1293 N CA 1.198 53.994 53.050 -0.423 0.000 0.861 1293 N CB 0.015 37.993 38.487 -0.848 0.000 0.986 1293 N HN 0.362 nan 8.380 nan 0.000 0.428 1294 N N -1.350 117.166 118.700 -0.307 0.000 2.368 1294 N HA 0.175 4.915 4.740 -0.001 0.000 0.176 1294 N C 0.999 176.353 175.510 -0.259 0.000 1.021 1294 N CA 0.671 53.586 53.050 -0.225 0.000 0.888 1294 N CB 0.653 39.042 38.487 -0.163 0.000 0.995 1294 N HN 0.205 nan 8.380 nan 0.000 0.437 1295 I N -1.356 118.980 120.570 -0.391 0.000 3.534 1295 I HA 0.032 4.202 4.170 -0.001 0.000 0.251 1295 I C 1.185 176.947 176.117 -0.592 0.000 1.136 1295 I CA -0.000 60.982 61.300 -0.530 0.000 1.475 1295 I CB 0.046 37.614 38.000 -0.721 0.000 1.526 1295 I HN -0.070 nan 8.210 nan 0.000 0.454 1296 F N 1.424 120.779 119.950 -0.992 0.000 2.163 1296 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 1296 F C 2.216 177.786 175.800 -0.384 0.000 1.094 1296 F CA 1.305 58.790 58.000 -0.857 0.000 1.290 1296 F CB -0.113 38.115 39.000 -1.285 0.000 1.017 1296 F HN -0.051 nan 8.300 nan 0.000 0.483 1297 L N 0.919 122.000 121.223 -0.235 0.000 2.042 1297 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 1297 L C 2.149 178.905 176.870 -0.190 0.000 1.076 1297 L CA 1.927 56.679 54.840 -0.147 0.000 0.749 1297 L CB -0.952 41.080 42.059 -0.045 0.000 0.893 1297 L HN 0.050 nan 8.230 nan 0.000 0.432 1298 K N -0.687 119.592 120.400 -0.202 0.000 2.057 1298 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 1298 K C 1.984 178.491 176.600 -0.155 0.000 1.049 1298 K CA 1.436 57.631 56.287 -0.154 0.000 0.931 1298 K CB -0.258 32.157 32.500 -0.140 0.000 0.714 1298 K HN 0.390 nan 8.250 nan 0.000 0.440 1299 E N 1.198 121.263 120.200 -0.226 0.000 2.051 1299 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 1299 E C 2.213 178.748 176.600 -0.107 0.000 0.991 1299 E CA 0.953 57.269 56.400 -0.140 0.000 0.799 1299 E CB -0.212 29.394 29.700 -0.155 0.000 0.748 1299 E HN 0.296 nan 8.360 nan 0.000 0.449 1300 L N 0.852 121.878 121.223 -0.329 0.000 2.012 1300 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 1300 L C 2.349 179.206 176.870 -0.022 0.000 1.073 1300 L CA 1.376 56.099 54.840 -0.196 0.000 0.748 1300 L CB -0.472 41.422 42.059 -0.275 0.000 0.891 1300 L HN 0.123 nan 8.230 nan 0.000 0.431 1301 E N -0.061 120.105 120.200 -0.058 0.000 2.265 1301 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 1301 E C 2.080 178.659 176.600 -0.034 0.000 0.996 1301 E CA 0.815 57.197 56.400 -0.030 0.000 0.832 1301 E CB 0.057 29.731 29.700 -0.042 0.000 0.756 1301 E HN 0.425 nan 8.360 nan 0.000 0.491 1302 K N -0.229 120.135 120.400 -0.061 0.000 2.217 1302 K HA -0.084 4.235 4.320 -0.001 0.000 0.202 1302 K C 0.984 177.460 176.600 -0.207 0.000 1.051 1302 K CA 0.805 57.004 56.287 -0.147 0.000 0.952 1302 K CB 0.113 32.485 32.500 -0.214 0.000 0.736 1302 K HN 0.188 nan 8.250 nan 0.000 0.453 1303 Y N 0.990 121.270 120.300 -0.034 0.000 2.461 1303 Y HA 0.038 4.588 4.550 -0.000 0.000 0.277 1303 Y C 1.837 177.735 175.900 -0.003 0.000 1.182 1303 Y CA -0.048 58.046 58.100 -0.010 0.000 1.276 1303 Y CB 0.077 38.539 38.460 0.003 0.000 1.087 1303 Y HN 0.135 nan 8.280 nan 0.000 0.519 1304 E N 0.832 121.087 120.200 0.091 0.000 2.169 1304 E HA -0.300 4.050 4.350 -0.001 0.000 0.202 1304 E C 0.999 177.630 176.600 0.052 0.000 1.016 1304 E CA 1.833 58.269 56.400 0.059 0.000 0.817 1304 E CB 0.050 29.762 29.700 0.020 0.000 0.736 1304 E HN 0.556 nan 8.360 nan 0.000 0.462 1305 Q N -0.801 119.023 119.800 0.040 0.000 2.172 1305 Q HA 0.244 4.584 4.340 -0.001 0.000 0.217 1305 Q C -0.449 175.582 176.000 0.051 0.000 0.832 1305 Q CA -0.205 55.616 55.803 0.030 0.000 1.010 1305 Q CB 0.953 29.694 28.738 0.005 0.000 1.133 1305 Q HN 0.190 nan 8.270 nan 0.000 0.489 1306 L N 1.594 122.877 121.223 0.101 0.000 2.637 1306 L HA 0.268 4.608 4.340 -0.001 0.000 0.241 1306 L C -1.797 175.179 176.870 0.177 0.000 1.398 1306 L CA -1.227 53.698 54.840 0.142 0.000 0.895 1306 L CB 0.888 43.056 42.059 0.181 0.000 1.183 1306 L HN -0.036 nan 8.230 nan 0.000 0.497 1307 P HA -0.186 nan 4.420 nan 0.000 0.219 1307 P C 1.224 178.572 177.300 0.080 0.000 1.150 1307 P CA 1.093 64.253 63.100 0.099 0.000 0.814 1307 P CB 0.548 32.294 31.700 0.076 0.000 0.787 1308 E N 0.045 120.289 120.200 0.074 0.000 2.160 1308 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 1308 E C 0.914 177.549 176.600 0.058 0.000 0.991 1308 E CA 1.172 57.607 56.400 0.059 0.000 0.810 1308 E CB -0.204 29.527 29.700 0.052 0.000 0.742 1308 E HN 0.138 nan 8.360 nan 0.000 0.466 1309 D N -0.458 119.992 120.400 0.083 0.000 2.369 1309 D HA -0.030 4.610 4.640 -0.001 0.000 0.211 1309 D C 1.382 177.568 176.300 -0.190 0.000 1.077 1309 D CA 0.046 54.085 54.000 0.065 0.000 0.842 1309 D CB 0.776 41.706 40.800 0.216 0.000 0.947 1309 D HN 0.068 nan 8.370 nan 0.000 0.509 1310 V N 0.847 120.636 119.914 -0.209 0.000 2.913 1310 V HA -0.082 4.038 4.120 -0.001 0.000 0.260 1310 V C 2.144 178.169 176.094 -0.115 0.000 1.098 1310 V CA 1.946 63.999 62.300 -0.413 0.000 1.121 1310 V CB -0.367 31.424 31.823 -0.053 0.000 0.714 1310 V HN 0.236 nan 8.190 nan 0.000 0.487 1311 G N -1.116 107.702 108.800 0.031 0.000 2.442 1311 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.219 1311 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.219 1311 G C 1.356 176.353 174.900 0.163 0.000 1.141 1311 G CA 1.175 46.367 45.100 0.153 0.000 0.763 1311 G HN 0.698 nan 8.290 nan 0.000 0.554 1312 H N -0.671 118.368 119.070 -0.053 0.000 2.422 1312 H HA -0.110 4.446 4.556 -0.001 0.000 0.298 1312 H C 2.489 177.828 175.328 0.019 0.000 1.098 1312 H CA 1.690 57.725 56.048 -0.021 0.000 1.315 1312 H CB -0.467 29.286 29.762 -0.015 0.000 1.382 1312 H HN 0.292 nan 8.280 nan 0.000 0.523 1313 C N -0.316 118.977 119.300 -0.012 0.000 2.429 1313 C HA -0.153 4.307 4.460 -0.001 0.000 0.277 1313 C C 2.477 177.646 174.990 0.298 0.000 1.262 1313 C CA 1.141 60.215 59.018 0.094 0.000 1.733 1313 C CB -1.641 25.964 27.740 -0.225 0.000 2.010 1313 C HN 0.629 nan 8.230 nan 0.000 0.483 1314 F N 0.514 120.649 119.950 0.309 0.000 2.186 1314 F HA -0.067 4.459 4.527 -0.001 0.000 0.299 1314 F C 2.304 178.180 175.800 0.127 0.000 1.090 1314 F CA 1.580 59.740 58.000 0.266 0.000 1.307 1314 F CB -0.858 38.153 39.000 0.017 0.000 1.019 1314 F HN 0.046 nan 8.300 nan 0.000 0.489 1315 V N -0.497 119.512 119.914 0.159 0.000 2.261 1315 V HA -0.294 3.826 4.120 -0.001 0.000 0.246 1315 V C 2.290 178.319 176.094 -0.107 0.000 1.047 1315 V CA 2.433 64.726 62.300 -0.012 0.000 1.015 1315 V CB -1.202 30.553 31.823 -0.113 0.000 0.642 1315 V HN 0.354 nan 8.190 nan 0.000 0.446 1316 T N -1.360 113.029 114.554 -0.274 0.000 2.720 1316 T HA -0.244 4.106 4.350 -0.001 0.000 0.268 1316 T C 1.133 175.538 174.700 -0.491 0.000 1.037 1316 T CA 1.953 63.754 62.100 -0.497 0.000 1.144 1316 T CB -0.370 68.077 68.868 -0.701 0.000 0.864 1316 T HN 0.685 nan 8.240 nan 0.000 0.444 1317 W N 0.694 122.077 121.300 0.139 0.000 3.223 1317 W HA 0.636 5.295 4.660 -0.001 0.000 0.389 1317 W C 2.023 178.619 176.519 0.129 0.000 1.118 1317 W CA -0.468 56.961 57.345 0.141 0.000 1.902 1317 W CB -0.248 29.403 29.460 0.317 0.000 1.094 1317 W HN 0.181 nan 8.180 nan 0.000 0.666 1318 A N 1.563 124.550 122.820 0.279 0.000 1.927 1318 A HA -0.340 3.979 4.320 -0.001 0.000 0.220 1318 A C 2.028 179.723 177.584 0.185 0.000 1.185 1318 A CA 2.489 54.682 52.037 0.259 0.000 0.639 1318 A CB -0.783 18.281 19.000 0.107 0.000 0.820 1318 A HN 0.425 nan 8.150 nan 0.000 0.451 1319 D N -0.111 120.336 120.400 0.078 0.000 2.117 1319 D HA -0.208 4.431 4.640 -0.001 0.000 0.197 1319 D C 1.454 177.716 176.300 -0.064 0.000 0.987 1319 D CA 1.551 55.561 54.000 0.018 0.000 0.829 1319 D CB -0.487 40.315 40.800 0.002 0.000 0.961 1319 D HN 0.374 nan 8.370 nan 0.000 0.460 1320 K N -0.006 120.260 120.400 -0.223 0.000 2.147 1320 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 1320 K C 2.162 178.406 176.600 -0.594 0.000 1.049 1320 K CA 0.496 56.396 56.287 -0.645 0.000 0.936 1320 K CB -0.661 30.923 32.500 -1.528 0.000 0.722 1320 K HN 0.271 nan 8.250 nan 0.000 0.446 1321 F N 1.921 121.730 119.950 -0.234 0.000 2.451 1321 F HA -0.124 4.403 4.527 -0.001 0.000 0.299 1321 F C 2.596 178.486 175.800 0.149 0.000 1.101 1321 F CA 0.750 58.769 58.000 0.033 0.000 1.436 1321 F CB -0.407 38.582 39.000 -0.018 0.000 1.074 1321 F HN 0.075 nan 8.300 nan 0.000 0.553 1322 Q N 1.327 121.235 119.800 0.180 0.000 2.197 1322 Q HA -0.246 4.094 4.340 -0.001 0.000 0.207 1322 Q C 2.170 178.259 176.000 0.148 0.000 0.984 1322 Q CA 2.105 57.996 55.803 0.146 0.000 0.869 1322 Q CB -0.491 28.291 28.738 0.073 0.000 0.906 1322 Q HN 0.620 nan 8.270 nan 0.000 0.426 1323 M N -2.321 117.332 119.600 0.087 0.000 2.346 1323 M HA -0.185 4.294 4.480 -0.001 0.000 0.263 1323 M C 0.947 177.302 176.300 0.093 0.000 1.064 1323 M CA 1.570 56.896 55.300 0.044 0.000 1.083 1323 M CB -0.577 31.983 32.600 -0.067 0.000 1.399 1323 M HN 0.109 nan 8.290 nan 0.000 0.435 1324 Y N 1.012 121.418 120.300 0.177 0.000 2.373 1324 Y HA -0.059 4.491 4.550 -0.001 0.000 0.293 1324 Y C 2.533 178.565 175.900 0.220 0.000 1.129 1324 Y CA 1.098 59.340 58.100 0.236 0.000 1.226 1324 Y CB -0.457 38.158 38.460 0.259 0.000 1.000 1324 Y HN 0.053 nan 8.280 nan 0.000 0.549 1325 V N -0.690 119.405 119.914 0.301 0.000 2.287 1325 V HA -0.334 3.786 4.120 -0.001 0.000 0.248 1325 V C 2.184 178.380 176.094 0.170 0.000 1.053 1325 V CA 2.444 64.868 62.300 0.206 0.000 1.027 1325 V CB -1.162 30.752 31.823 0.153 0.000 0.646 1325 V HN 0.414 nan 8.190 nan 0.000 0.447 1326 T N -0.906 113.737 114.554 0.149 0.000 2.665 1326 T HA -0.293 4.056 4.350 -0.001 0.000 0.268 1326 T C 1.754 176.527 174.700 0.121 0.000 1.035 1326 T CA 2.381 64.547 62.100 0.111 0.000 1.151 1326 T CB -0.459 68.463 68.868 0.091 0.000 0.862 1326 T HN 0.551 nan 8.240 nan 0.000 0.438 1327 Y N 0.910 121.240 120.300 0.051 0.000 2.128 1327 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 1327 Y C 2.704 178.649 175.900 0.075 0.000 1.154 1327 Y CA 0.928 59.058 58.100 0.050 0.000 1.149 1327 Y CB -0.681 37.792 38.460 0.022 0.000 0.976 1327 Y HN 0.226 nan 8.280 nan 0.000 0.505 1328 C N 0.296 119.747 119.300 0.251 0.000 2.440 1328 C HA -0.140 4.319 4.460 -0.001 0.000 0.278 1328 C C 2.600 177.618 174.990 0.046 0.000 1.295 1328 C CA 1.288 60.406 59.018 0.166 0.000 1.738 1328 C CB -0.958 26.910 27.740 0.213 0.000 1.987 1328 C HN 0.510 nan 8.230 nan 0.000 0.492 1329 K N 0.805 121.233 120.400 0.047 0.000 2.097 1329 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 1329 K C 1.732 178.314 176.600 -0.031 0.000 1.049 1329 K CA 1.666 57.963 56.287 0.018 0.000 0.933 1329 K CB -0.263 32.259 32.500 0.037 0.000 0.717 1329 K HN 0.460 nan 8.250 nan 0.000 0.442 1330 N N 0.980 119.634 118.700 -0.076 0.000 2.409 1330 N HA -0.128 4.612 4.740 -0.001 0.000 0.179 1330 N C 1.461 176.867 175.510 -0.173 0.000 1.032 1330 N CA 0.851 53.828 53.050 -0.122 0.000 0.898 1330 N CB 0.157 38.553 38.487 -0.152 0.000 0.971 1330 N HN -0.063 nan 8.380 nan 0.000 0.441 1331 K N 0.972 121.246 120.400 -0.210 0.000 2.020 1331 K HA -0.068 4.252 4.320 -0.001 0.000 0.212 1331 K C -0.977 175.550 176.600 -0.122 0.000 1.050 1331 K CA 1.657 57.819 56.287 -0.208 0.000 0.929 1331 K CB -1.033 31.385 32.500 -0.137 0.000 0.714 1331 K HN 0.219 nan 8.250 nan 0.000 0.443 1332 P HA -0.128 nan 4.420 nan 0.000 0.216 1332 P C 0.367 177.633 177.300 -0.056 0.000 1.150 1332 P CA 1.434 64.500 63.100 -0.057 0.000 0.843 1332 P CB -0.010 31.663 31.700 -0.045 0.000 0.787 1333 D N -1.295 119.068 120.400 -0.063 0.000 2.117 1333 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 1333 D C 2.136 178.400 176.300 -0.060 0.000 0.982 1333 D CA 1.232 55.202 54.000 -0.050 0.000 0.828 1333 D CB -0.862 39.909 40.800 -0.048 0.000 0.967 1333 D HN 0.072 nan 8.370 nan 0.000 0.464 1334 S N -0.274 115.364 115.700 -0.102 0.000 2.353 1334 S HA -0.185 4.285 4.470 -0.001 0.000 0.222 1334 S C 2.033 176.570 174.600 -0.105 0.000 1.035 1334 S CA 2.165 60.286 58.200 -0.131 0.000 1.025 1334 S CB -0.490 62.585 63.200 -0.209 0.000 0.902 1334 S HN 0.194 nan 8.310 nan 0.000 0.440 1335 T N 1.389 115.887 114.554 -0.094 0.000 2.684 1335 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 1335 T C 1.960 176.640 174.700 -0.033 0.000 1.036 1335 T CA 1.833 63.892 62.100 -0.069 0.000 1.148 1335 T CB -0.552 68.281 68.868 -0.058 0.000 0.863 1335 T HN 0.500 nan 8.240 nan 0.000 0.436 1336 Q N 0.555 120.343 119.800 -0.020 0.000 2.084 1336 Q HA -0.051 4.289 4.340 -0.001 0.000 0.202 1336 Q C 2.108 178.142 176.000 0.056 0.000 0.978 1336 Q CA 1.276 57.084 55.803 0.008 0.000 0.844 1336 Q CB -0.706 28.039 28.738 0.011 0.000 0.898 1336 Q HN 0.412 nan 8.270 nan 0.000 0.426 1337 L N -0.236 121.028 121.223 0.070 0.000 2.046 1337 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 1337 L C 2.010 178.973 176.870 0.154 0.000 1.077 1337 L CA 1.581 56.510 54.840 0.149 0.000 0.747 1337 L CB -0.454 41.642 42.059 0.062 0.000 0.896 1337 L HN 0.375 nan 8.230 nan 0.000 0.432 1338 I N -0.726 119.892 120.570 0.079 0.000 2.113 1338 I HA -0.314 3.855 4.170 -0.001 0.000 0.238 1338 I C 2.274 178.443 176.117 0.087 0.000 1.070 1338 I CA 1.691 63.057 61.300 0.110 0.000 1.332 1338 I CB -0.468 37.540 38.000 0.015 0.000 1.044 1338 I HN 0.336 nan 8.210 nan 0.000 0.402 1339 L N -1.270 119.971 121.223 0.030 0.000 2.201 1339 L HA -0.032 4.308 4.340 -0.001 0.000 0.212 1339 L C 2.017 178.862 176.870 -0.042 0.000 1.105 1339 L CA 1.567 56.408 54.840 0.002 0.000 0.775 1339 L CB -0.880 41.171 42.059 -0.013 0.000 0.913 1339 L HN 0.118 nan 8.230 nan 0.000 0.440 1340 E N -0.406 119.741 120.200 -0.088 0.000 2.276 1340 E HA -0.002 4.348 4.350 -0.001 0.000 0.193 1340 E C 1.344 177.645 176.600 -0.499 0.000 0.983 1340 E CA 0.954 57.168 56.400 -0.310 0.000 0.861 1340 E CB 0.084 29.529 29.700 -0.424 0.000 0.817 1340 E HN 0.736 nan 8.360 nan 0.000 0.485 1341 H N -1.187 117.890 119.070 0.013 0.000 3.457 1341 H HA 0.351 4.907 4.556 -0.001 0.000 0.255 1341 H C 1.504 176.830 175.328 -0.004 0.000 1.082 1341 H CA 0.561 56.609 56.048 -0.000 0.000 1.189 1341 H CB 0.716 30.473 29.762 -0.008 0.000 1.511 1341 H HN 0.101 nan 8.280 nan 0.000 0.527 1342 A N 0.896 123.793 122.820 0.128 0.000 2.021 1342 A HA 0.385 4.704 4.320 -0.001 0.000 0.216 1342 A C 1.920 179.547 177.584 0.071 0.000 1.163 1342 A CA 1.026 53.121 52.037 0.096 0.000 0.676 1342 A CB -0.701 18.458 19.000 0.264 0.000 0.818 1342 A HN 0.508 nan 8.150 nan 0.000 0.453 1343 G N -0.110 108.729 108.800 0.065 0.000 2.622 1343 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.307 1343 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.307 1343 G C 1.033 175.984 174.900 0.084 0.000 1.226 1343 G CA 1.636 46.769 45.100 0.054 0.000 0.997 1343 G HN 1.573 nan 8.290 nan 0.000 0.551 1344 S N -0.575 115.174 115.700 0.081 0.000 2.572 1344 S HA 0.313 4.783 4.470 -0.001 0.000 0.228 1344 S C 1.451 176.108 174.600 0.094 0.000 0.963 1344 S CA 0.913 59.165 58.200 0.088 0.000 0.939 1344 S CB 0.202 63.441 63.200 0.065 0.000 0.804 1344 S HN 0.982 nan 8.310 nan 0.000 0.480 1345 Y N 2.404 122.659 120.300 -0.075 0.000 2.114 1345 Y HA -0.162 4.388 4.550 -0.001 0.000 0.282 1345 Y C 1.328 177.138 175.900 -0.150 0.000 1.165 1345 Y CA 1.530 59.516 58.100 -0.190 0.000 1.148 1345 Y CB -0.532 37.685 38.460 -0.406 0.000 0.972 1345 Y HN 0.321 nan 8.280 nan 0.000 0.504 1346 F N 0.307 120.275 119.950 0.029 0.000 2.293 1346 F HA -0.084 4.443 4.527 -0.001 0.000 0.297 1346 F C 2.149 177.990 175.800 0.068 0.000 1.089 1346 F CA 1.341 59.331 58.000 -0.016 0.000 1.377 1346 F CB -0.741 38.214 39.000 -0.076 0.000 1.051 1346 F HN 0.028 nan 8.300 nan 0.000 0.511 1347 D N 0.318 120.843 120.400 0.208 0.000 2.144 1347 D HA -0.149 4.490 4.640 -0.001 0.000 0.199 1347 D C 2.043 178.420 176.300 0.127 0.000 0.984 1347 D CA 1.169 55.264 54.000 0.158 0.000 0.834 1347 D CB -0.333 40.533 40.800 0.110 0.000 0.955 1347 D HN 0.385 nan 8.370 nan 0.000 0.465 1348 E N 0.089 120.333 120.200 0.072 0.000 2.072 1348 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 1348 E C 2.349 178.985 176.600 0.060 0.000 0.985 1348 E CA 0.383 56.811 56.400 0.046 0.000 0.801 1348 E CB -0.021 29.684 29.700 0.009 0.000 0.750 1348 E HN 0.291 nan 8.360 nan 0.000 0.452 1349 I N 1.333 121.919 120.570 0.028 0.000 2.163 1349 I HA -0.349 3.821 4.170 -0.001 0.000 0.243 1349 I C 2.841 179.041 176.117 0.137 0.000 1.085 1349 I CA 1.336 62.677 61.300 0.068 0.000 1.347 1349 I CB -0.294 37.709 38.000 0.005 0.000 1.044 1349 I HN 0.162 nan 8.210 nan 0.000 0.408 1350 Q N 0.750 120.694 119.800 0.241 0.000 2.045 1350 Q HA -0.303 4.037 4.340 -0.001 0.000 0.206 1350 Q C 2.281 178.378 176.000 0.162 0.000 0.991 1350 Q CA 1.945 57.889 55.803 0.235 0.000 0.851 1350 Q CB -0.079 28.854 28.738 0.325 0.000 0.911 1350 Q HN 0.544 nan 8.270 nan 0.000 0.418 1351 Q N -0.279 119.603 119.800 0.136 0.000 2.061 1351 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 1351 Q C 2.240 178.293 176.000 0.089 0.000 0.984 1351 Q CA 1.524 57.385 55.803 0.097 0.000 0.846 1351 Q CB -0.045 28.739 28.738 0.076 0.000 0.902 1351 Q HN 0.292 nan 8.270 nan 0.000 0.421 1352 R N -0.625 119.942 120.500 0.111 0.000 2.096 1352 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 1352 R C 1.613 177.931 176.300 0.030 0.000 1.127 1352 R CA 1.296 57.443 56.100 0.078 0.000 0.968 1352 R CB -0.027 30.336 30.300 0.104 0.000 0.861 1352 R HN 0.326 nan 8.270 nan 0.000 0.440 1353 H N -1.375 117.681 119.070 -0.023 0.000 2.539 1353 H HA 0.211 4.767 4.556 -0.001 0.000 0.267 1353 H C 0.845 176.158 175.328 -0.025 0.000 0.982 1353 H CA 0.696 56.715 56.048 -0.048 0.000 1.146 1353 H CB 0.521 30.220 29.762 -0.105 0.000 1.382 1353 H HN 0.411 nan 8.280 nan 0.000 0.577 1354 G N 0.861 109.718 108.800 0.096 0.000 2.273 1354 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.280 1354 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.280 1354 G C -0.107 174.842 174.900 0.081 0.000 1.047 1354 G CA 0.078 45.218 45.100 0.067 0.000 0.869 1354 G HN 0.313 nan 8.290 nan 0.000 0.502 1355 L N -0.491 120.799 121.223 0.111 0.000 2.331 1355 L HA 0.509 4.848 4.340 -0.001 0.000 0.278 1355 L C 1.857 178.796 176.870 0.116 0.000 1.106 1355 L CA -0.119 54.797 54.840 0.127 0.000 0.824 1355 L CB 1.199 43.351 42.059 0.155 0.000 1.142 1355 L HN 0.234 nan 8.230 nan 0.000 0.443 1356 A N 3.603 126.474 122.820 0.086 0.000 1.930 1356 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 1356 A C 0.910 178.504 177.584 0.016 0.000 1.175 1356 A CA 0.875 52.938 52.037 0.043 0.000 0.627 1356 A CB -0.229 18.783 19.000 0.020 0.000 0.815 1356 A HN 0.789 nan 8.150 nan 0.000 0.443 1357 N N 1.037 119.727 118.700 -0.016 0.000 2.455 1357 N HA 0.274 5.013 4.740 -0.001 0.000 0.280 1357 N C -0.099 175.458 175.510 0.079 0.000 1.055 1357 N CA 0.314 53.268 53.050 -0.161 0.000 0.961 1357 N CB 1.397 39.414 38.487 -0.784 0.000 1.121 1357 N HN 0.477 nan 8.380 nan 0.000 0.476 1358 S N 1.640 117.360 115.700 0.033 0.000 2.608 1358 S HA 0.127 4.597 4.470 -0.001 0.000 0.261 1358 S C 1.576 176.159 174.600 -0.028 0.000 1.314 1358 S CA -0.689 57.551 58.200 0.067 0.000 0.992 1358 S CB 0.771 63.964 63.200 -0.012 0.000 0.935 1358 S HN 0.609 nan 8.310 nan 0.000 0.564 1359 I N 1.293 121.589 120.570 -0.456 0.000 2.208 1359 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 1359 I C 2.529 178.469 176.117 -0.295 0.000 1.097 1359 I CA 2.046 62.905 61.300 -0.735 0.000 1.363 1359 I CB -0.507 36.701 38.000 -1.320 0.000 1.051 1359 I HN 0.946 nan 8.210 nan 0.000 0.413 1360 S N -0.864 114.702 115.700 -0.225 0.000 2.399 1360 S HA -0.202 4.268 4.470 -0.001 0.000 0.231 1360 S C 2.137 176.703 174.600 -0.057 0.000 1.022 1360 S CA 1.429 59.551 58.200 -0.129 0.000 0.983 1360 S CB -0.612 62.530 63.200 -0.097 0.000 0.803 1360 S HN 0.541 nan 8.310 nan 0.000 0.480 1361 S N 0.358 116.016 115.700 -0.071 0.000 2.356 1361 S HA -0.083 4.386 4.470 -0.001 0.000 0.223 1361 S C 1.684 176.247 174.600 -0.062 0.000 1.032 1361 S CA 1.077 59.223 58.200 -0.090 0.000 1.005 1361 S CB -0.671 62.428 63.200 -0.168 0.000 0.867 1361 S HN 0.635 nan 8.310 nan 0.000 0.449 1362 Y N 1.716 122.040 120.300 0.040 0.000 2.181 1362 Y HA 0.049 4.599 4.550 -0.001 0.000 0.288 1362 Y C 2.171 178.125 175.900 0.090 0.000 1.146 1362 Y CA 1.085 59.234 58.100 0.083 0.000 1.164 1362 Y CB -0.438 38.101 38.460 0.133 0.000 0.982 1362 Y HN 0.228 nan 8.280 nan 0.000 0.515 1363 L N -1.117 120.225 121.223 0.199 0.000 2.201 1363 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 1363 L C 2.104 179.131 176.870 0.261 0.000 1.105 1363 L CA 0.793 55.755 54.840 0.204 0.000 0.775 1363 L CB -0.395 41.678 42.059 0.023 0.000 0.913 1363 L HN 0.218 nan 8.230 nan 0.000 0.440 1364 I N -0.179 120.490 120.570 0.166 0.000 2.928 1364 I HA -0.165 4.005 4.170 -0.001 0.000 0.266 1364 I C 2.253 178.477 176.117 0.178 0.000 1.234 1364 I CA 1.143 62.543 61.300 0.165 0.000 1.483 1364 I CB -0.233 37.818 38.000 0.085 0.000 1.097 1364 I HN 0.064 nan 8.210 nan 0.000 0.455 1365 K N 0.815 121.329 120.400 0.189 0.000 2.074 1365 K HA -0.154 4.165 4.320 -0.001 0.000 0.209 1365 K C -0.502 176.259 176.600 0.268 0.000 1.048 1365 K CA 1.908 58.328 56.287 0.221 0.000 0.926 1365 K CB -1.397 31.282 32.500 0.298 0.000 0.713 1365 K HN 0.341 nan 8.250 nan 0.000 0.444 1366 P HA -0.128 nan 4.420 nan 0.000 0.218 1366 P C 1.289 178.757 177.300 0.280 0.000 1.149 1366 P CA 0.947 64.220 63.100 0.288 0.000 0.817 1366 P CB 0.106 31.631 31.700 -0.290 0.000 0.785 1367 V N -0.285 119.772 119.914 0.238 0.000 2.358 1367 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 1367 V C 2.473 178.620 176.094 0.089 0.000 1.047 1367 V CA 1.799 64.228 62.300 0.215 0.000 1.035 1367 V CB -1.327 30.626 31.823 0.216 0.000 0.658 1367 V HN 0.157 nan 8.190 nan 0.000 0.452 1368 Q N -0.277 119.554 119.800 0.051 0.000 2.050 1368 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 1368 Q C 2.467 178.387 176.000 -0.133 0.000 0.980 1368 Q CA 1.782 57.568 55.803 -0.028 0.000 0.840 1368 Q CB -0.288 28.439 28.738 -0.019 0.000 0.898 1368 Q HN 0.402 nan 8.270 nan 0.000 0.424 1369 R N 1.087 121.460 120.500 -0.211 0.000 2.080 1369 R HA -0.155 4.185 4.340 -0.001 0.000 0.236 1369 R C 1.869 177.904 176.300 -0.441 0.000 1.137 1369 R CA 1.309 57.113 56.100 -0.493 0.000 0.943 1369 R CB -0.732 29.009 30.300 -0.932 0.000 0.846 1369 R HN 0.244 nan 8.270 nan 0.000 0.431 1370 I N 0.091 120.507 120.570 -0.258 0.000 2.850 1370 I HA -0.144 4.026 4.170 -0.001 0.000 0.266 1370 I C 1.193 177.237 176.117 -0.122 0.000 1.257 1370 I CA 1.602 62.765 61.300 -0.228 0.000 1.465 1370 I CB -0.151 37.635 38.000 -0.355 0.000 1.091 1370 I HN 0.183 nan 8.210 nan 0.000 0.467 1371 T N -0.661 113.816 114.554 -0.128 0.000 3.001 1371 T HA 0.083 4.433 4.350 -0.001 0.000 0.251 1371 T C 1.731 176.356 174.700 -0.124 0.000 1.040 1371 T CA 0.164 62.208 62.100 -0.093 0.000 0.985 1371 T CB 0.174 69.012 68.868 -0.051 0.000 1.011 1371 T HN 0.147 nan 8.240 nan 0.000 0.509 1372 K N 0.235 120.509 120.400 -0.212 0.000 2.284 1372 K HA 0.150 4.470 4.320 -0.001 0.000 0.198 1372 K C 1.523 177.998 176.600 -0.208 0.000 1.048 1372 K CA 0.544 56.696 56.287 -0.226 0.000 0.987 1372 K CB -0.236 32.085 32.500 -0.299 0.000 0.800 1372 K HN 0.353 nan 8.250 nan 0.000 0.486 1373 Y N 2.905 123.118 120.300 -0.144 0.000 2.114 1373 Y HA -0.286 4.264 4.550 -0.001 0.000 0.282 1373 Y C 2.623 178.366 175.900 -0.262 0.000 1.165 1373 Y CA 2.070 60.059 58.100 -0.186 0.000 1.148 1373 Y CB -0.771 37.537 38.460 -0.254 0.000 0.972 1373 Y HN 0.250 nan 8.280 nan 0.000 0.504 1374 Q N -0.024 119.723 119.800 -0.087 0.000 2.170 1374 Q HA -0.132 4.207 4.340 -0.001 0.000 0.203 1374 Q C 1.786 177.728 176.000 -0.097 0.000 0.976 1374 Q CA 1.914 57.638 55.803 -0.132 0.000 0.858 1374 Q CB -1.050 27.617 28.738 -0.118 0.000 0.907 1374 Q HN 0.503 nan 8.270 nan 0.000 0.433 1375 L N -0.242 120.935 121.223 -0.078 0.000 2.056 1375 L HA -0.075 4.264 4.340 -0.001 0.000 0.207 1375 L C 2.352 179.195 176.870 -0.044 0.000 1.078 1375 L CA 0.895 55.699 54.840 -0.059 0.000 0.749 1375 L CB -0.432 41.592 42.059 -0.058 0.000 0.901 1375 L HN 0.246 nan 8.230 nan 0.000 0.433 1376 L N -0.512 120.690 121.223 -0.036 0.000 2.093 1376 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 1376 L C 2.480 179.343 176.870 -0.011 0.000 1.085 1376 L CA 1.130 55.970 54.840 -0.000 0.000 0.755 1376 L CB -0.376 41.711 42.059 0.047 0.000 0.904 1376 L HN 0.247 nan 8.230 nan 0.000 0.435 1377 L N -0.594 120.589 121.223 -0.066 0.000 2.093 1377 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 1377 L C 2.601 179.433 176.870 -0.063 0.000 1.085 1377 L CA 1.165 55.947 54.840 -0.096 0.000 0.755 1377 L CB -0.384 41.539 42.059 -0.227 0.000 0.904 1377 L HN 0.177 nan 8.230 nan 0.000 0.435 1378 K N -0.278 120.085 120.400 -0.061 0.000 2.063 1378 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 1378 K C 2.098 178.685 176.600 -0.022 0.000 1.048 1378 K CA 1.212 57.474 56.287 -0.042 0.000 0.928 1378 K CB -0.026 32.448 32.500 -0.043 0.000 0.713 1378 K HN 0.200 nan 8.250 nan 0.000 0.442 1379 E N 0.952 121.144 120.200 -0.014 0.000 2.077 1379 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 1379 E C 2.118 178.726 176.600 0.014 0.000 0.989 1379 E CA 0.938 57.339 56.400 0.002 0.000 0.800 1379 E CB -0.230 29.476 29.700 0.010 0.000 0.746 1379 E HN 0.305 nan 8.360 nan 0.000 0.452 1380 L N 0.542 121.775 121.223 0.017 0.000 2.046 1380 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 1380 L C 2.663 179.542 176.870 0.016 0.000 1.077 1380 L CA 0.752 55.607 54.840 0.026 0.000 0.747 1380 L CB -0.378 41.701 42.059 0.032 0.000 0.896 1380 L HN 0.152 nan 8.230 nan 0.000 0.432 1381 L N -0.109 121.115 121.223 0.001 0.000 2.079 1381 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 1381 L C 2.749 179.620 176.870 0.002 0.000 1.081 1381 L CA 2.182 57.021 54.840 -0.003 0.000 0.752 1381 L CB -0.444 41.605 42.059 -0.016 0.000 0.896 1381 L HN 0.533 nan 8.230 nan 0.000 0.433 1382 T N -3.717 110.838 114.554 0.003 0.000 2.904 1382 T HA -0.168 4.182 4.350 -0.001 0.000 0.267 1382 T C 1.622 176.329 174.700 0.011 0.000 1.059 1382 T CA 0.847 62.949 62.100 0.004 0.000 1.137 1382 T CB -1.006 67.863 68.868 0.002 0.000 0.879 1382 T HN 0.644 nan 8.240 nan 0.000 0.467 1383 C N 0.947 120.258 119.300 0.018 0.000 2.693 1383 C HA 0.682 5.141 4.460 -0.001 0.000 0.286 1383 C C 0.890 175.894 174.990 0.024 0.000 1.277 1383 C CA -2.017 57.016 59.018 0.024 0.000 1.705 1383 C CB -2.199 25.562 27.740 0.035 0.000 1.879 1383 C HN 0.539 nan 8.230 nan 0.000 0.607 1384 C N 0.534 119.846 119.300 0.020 0.000 2.505 1384 C HA 0.772 5.232 4.460 -0.001 0.000 0.358 1384 C C 0.027 175.025 174.990 0.014 0.000 1.226 1384 C CA -0.100 58.929 59.018 0.019 0.000 1.900 1384 C CB 1.474 29.226 27.740 0.020 0.000 2.306 1384 C HN 0.579 nan 8.230 nan 0.000 0.512 1385 E N 0.399 120.607 120.200 0.013 0.000 2.249 1385 E HA 0.443 4.793 4.350 -0.001 0.000 0.263 1385 E C -0.787 175.818 176.600 0.009 0.000 0.950 1385 E CA -0.439 55.967 56.400 0.010 0.000 0.827 1385 E CB 0.949 30.655 29.700 0.010 0.000 1.220 1385 E HN 0.589 nan 8.360 nan 0.000 0.411 1386 E N 0.596 120.800 120.200 0.006 0.000 2.351 1386 E HA 0.365 4.715 4.350 -0.001 0.000 0.266 1386 E C 0.345 176.949 176.600 0.006 0.000 1.031 1386 E CA 1.312 57.715 56.400 0.005 0.000 0.911 1386 E CB -0.026 29.676 29.700 0.002 0.000 0.986 1386 E HN 0.650 nan 8.360 nan 0.000 0.446 1387 G N 4.122 112.926 108.800 0.007 0.000 2.168 1387 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.197 1387 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.197 1387 G C -0.652 174.255 174.900 0.012 0.000 0.997 1387 G CA 0.052 45.157 45.100 0.008 0.000 0.658 1387 G HN 0.597 nan 8.290 nan 0.000 0.513 1388 K N -1.092 119.316 120.400 0.014 0.000 2.619 1388 K HA 0.697 5.017 4.320 -0.001 0.000 0.251 1388 K C 0.342 176.955 176.600 0.022 0.000 0.987 1388 K CA -0.486 55.812 56.287 0.018 0.000 0.844 1388 K CB 1.769 34.279 32.500 0.018 0.000 1.237 1388 K HN 1.167 nan 8.250 nan 0.000 0.447 1389 G N 2.072 110.888 108.800 0.027 0.000 2.684 1389 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.107 1389 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.107 1389 G C -0.393 174.531 174.900 0.040 0.000 1.201 1389 G CA 0.174 45.293 45.100 0.031 0.000 1.113 1389 G HN 0.570 nan 8.290 nan 0.000 0.356 1390 E N -0.578 119.645 120.200 0.039 0.000 4.129 1390 E HA -0.183 4.167 4.350 -0.001 0.000 0.354 1390 E C 1.663 178.288 176.600 0.041 0.000 0.673 1390 E CA 0.718 57.151 56.400 0.054 0.000 1.347 1390 E CB -1.090 28.668 29.700 0.097 0.000 1.722 1390 E HN 0.355 nan 8.360 nan 0.000 0.410 1391 I N 1.127 121.712 120.570 0.025 0.000 2.179 1391 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 1391 I C 2.555 178.660 176.117 -0.020 0.000 1.088 1391 I CA 1.744 63.048 61.300 0.006 0.000 1.357 1391 I CB -0.841 37.161 38.000 0.003 0.000 1.051 1391 I HN 0.179 nan 8.210 nan 0.000 0.409 1392 K N 0.816 121.208 120.400 -0.014 0.000 2.032 1392 K HA -0.227 4.093 4.320 -0.001 0.000 0.209 1392 K C 1.706 178.289 176.600 -0.029 0.000 1.048 1392 K CA 1.839 58.112 56.287 -0.025 0.000 0.927 1392 K CB -0.002 32.489 32.500 -0.015 0.000 0.712 1392 K HN 0.212 nan 8.250 nan 0.000 0.441 1393 D N -0.350 120.044 120.400 -0.010 0.000 2.123 1393 D HA -0.127 4.513 4.640 -0.001 0.000 0.196 1393 D C 1.797 178.086 176.300 -0.017 0.000 0.992 1393 D CA 1.445 55.440 54.000 -0.007 0.000 0.833 1393 D CB -0.524 40.284 40.800 0.014 0.000 0.954 1393 D HN 0.469 nan 8.370 nan 0.000 0.455 1394 G N 0.808 109.603 108.800 -0.008 0.000 2.418 1394 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 1394 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 1394 G C 1.599 176.393 174.900 -0.176 0.000 1.158 1394 G CA 0.642 45.728 45.100 -0.024 0.000 0.771 1394 G HN 0.249 nan 8.290 nan 0.000 0.545 1395 L N 0.827 121.950 121.223 -0.166 0.000 2.012 1395 L HA -0.018 4.322 4.340 -0.001 0.000 0.210 1395 L C 2.640 179.426 176.870 -0.141 0.000 1.073 1395 L CA 2.147 56.878 54.840 -0.182 0.000 0.748 1395 L CB -0.756 41.229 42.059 -0.124 0.000 0.891 1395 L HN 0.386 nan 8.230 nan 0.000 0.431 1396 E N -0.925 119.219 120.200 -0.093 0.000 2.070 1396 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 1396 E C 2.168 178.720 176.600 -0.079 0.000 1.004 1396 E CA 1.752 58.110 56.400 -0.070 0.000 0.805 1396 E CB -0.374 29.299 29.700 -0.044 0.000 0.744 1396 E HN 0.424 nan 8.360 nan 0.000 0.451 1397 V N 1.224 121.088 119.914 -0.083 0.000 2.332 1397 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 1397 V C 2.130 178.136 176.094 -0.148 0.000 1.055 1397 V CA 1.486 63.736 62.300 -0.083 0.000 1.038 1397 V CB -0.283 31.513 31.823 -0.044 0.000 0.651 1397 V HN 0.346 nan 8.190 nan 0.000 0.450 1398 M N -1.162 118.303 119.600 -0.225 0.000 2.595 1398 M HA 0.123 4.603 4.480 -0.001 0.000 0.248 1398 M C 1.814 178.003 176.300 -0.185 0.000 1.119 1398 M CA 1.101 56.227 55.300 -0.290 0.000 1.079 1398 M CB -0.847 31.489 32.600 -0.441 0.000 1.472 1398 M HN 0.284 nan 8.290 nan 0.000 0.501 1399 L N -1.546 119.594 121.223 -0.137 0.000 2.249 1399 L HA -0.004 4.335 4.340 -0.001 0.000 0.207 1399 L C 2.534 179.360 176.870 -0.074 0.000 1.090 1399 L CA 0.470 55.254 54.840 -0.094 0.000 0.802 1399 L CB -0.475 41.537 42.059 -0.078 0.000 0.947 1399 L HN 0.215 nan 8.230 nan 0.000 0.453 1400 S N -0.237 115.419 115.700 -0.073 0.000 2.368 1400 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 1400 S C 1.975 176.555 174.600 -0.034 0.000 1.029 1400 S CA 1.159 59.328 58.200 -0.053 0.000 0.988 1400 S CB -0.054 63.119 63.200 -0.044 0.000 0.838 1400 S HN 0.158 nan 8.310 nan 0.000 0.462 1401 V N 3.712 123.600 119.914 -0.043 0.000 2.237 1401 V HA -0.094 4.026 4.120 -0.001 0.000 0.245 1401 V C -0.448 175.660 176.094 0.023 0.000 1.046 1401 V CA 2.067 64.366 62.300 -0.001 0.000 1.007 1401 V CB -1.799 30.007 31.823 -0.028 0.000 0.638 1401 V HN 0.495 nan 8.190 nan 0.000 0.445 1402 P HA -0.179 nan 4.420 nan 0.000 0.220 1402 P C 1.569 178.889 177.300 0.034 0.000 1.148 1402 P CA 1.492 64.607 63.100 0.026 0.000 0.803 1402 P CB -0.021 31.677 31.700 -0.002 0.000 0.782 1403 K N 0.627 121.031 120.400 0.006 0.000 2.032 1403 K HA -0.141 4.179 4.320 -0.001 0.000 0.209 1403 K C 2.337 178.949 176.600 0.020 0.000 1.048 1403 K CA 1.265 57.553 56.287 0.001 0.000 0.927 1403 K CB -0.128 32.349 32.500 -0.039 0.000 0.712 1403 K HN -0.028 nan 8.250 nan 0.000 0.441 1404 R N -0.138 120.375 120.500 0.023 0.000 2.092 1404 R HA -0.065 4.274 4.340 -0.001 0.000 0.231 1404 R C 2.416 178.765 176.300 0.081 0.000 1.119 1404 R CA 1.045 57.168 56.100 0.040 0.000 0.970 1404 R CB -0.284 30.040 30.300 0.039 0.000 0.864 1404 R HN 0.244 nan 8.270 nan 0.000 0.440 1405 A N 1.594 124.474 122.820 0.100 0.000 1.858 1405 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 1405 A C 1.988 179.646 177.584 0.123 0.000 1.190 1405 A CA 1.548 53.661 52.037 0.126 0.000 0.617 1405 A CB -0.799 18.294 19.000 0.155 0.000 0.827 1405 A HN 0.365 nan 8.150 nan 0.000 0.443 1406 N N -0.251 118.521 118.700 0.121 0.000 2.069 1406 N HA -0.204 4.535 4.740 -0.001 0.000 0.191 1406 N C 1.094 176.756 175.510 0.254 0.000 1.031 1406 N CA 1.804 54.949 53.050 0.158 0.000 0.852 1406 N CB -0.263 38.312 38.487 0.146 0.000 1.018 1406 N HN 0.377 nan 8.380 nan 0.000 0.423 1407 D N 0.689 121.205 120.400 0.193 0.000 2.123 1407 D HA -0.120 4.519 4.640 -0.001 0.000 0.196 1407 D C 1.801 178.252 176.300 0.251 0.000 0.992 1407 D CA 1.160 55.283 54.000 0.205 0.000 0.833 1407 D CB -0.465 40.377 40.800 0.070 0.000 0.954 1407 D HN 0.396 nan 8.370 nan 0.000 0.455 1408 A N 0.887 123.811 122.820 0.173 0.000 1.969 1408 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 1408 A C 2.194 179.863 177.584 0.141 0.000 1.169 1408 A CA 1.276 53.401 52.037 0.146 0.000 0.635 1408 A CB -0.410 18.657 19.000 0.113 0.000 0.810 1408 A HN 0.135 nan 8.150 nan 0.000 0.445 1409 M N -0.915 118.760 119.600 0.125 0.000 2.132 1409 M HA -0.112 4.367 4.480 -0.001 0.000 0.263 1409 M C 1.985 178.322 176.300 0.061 0.000 1.065 1409 M CA 1.349 56.678 55.300 0.048 0.000 1.122 1409 M CB -1.519 31.065 32.600 -0.027 0.000 1.365 1409 M HN 0.485 nan 8.290 nan 0.000 0.411 1410 H N 0.315 119.511 119.070 0.210 0.000 2.353 1410 H HA -0.083 4.473 4.556 -0.001 0.000 0.300 1410 H C 2.245 177.830 175.328 0.428 0.000 1.090 1410 H CA 1.469 57.734 56.048 0.362 0.000 1.327 1410 H CB -0.316 29.645 29.762 0.330 0.000 1.383 1410 H HN 0.224 nan 8.280 nan 0.000 0.508 1411 L N 1.479 122.942 121.223 0.399 0.000 2.083 1411 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 1411 L C 2.592 179.471 176.870 0.015 0.000 1.083 1411 L CA 1.848 56.713 54.840 0.042 0.000 0.752 1411 L CB -0.724 41.364 42.059 0.048 0.000 0.899 1411 L HN 0.220 nan 8.230 nan 0.000 0.433 1412 S N -1.604 114.140 115.700 0.073 0.000 2.469 1412 S HA -0.198 4.271 4.470 -0.001 0.000 0.238 1412 S C 1.805 176.424 174.600 0.032 0.000 0.998 1412 S CA 1.322 59.546 58.200 0.040 0.000 0.957 1412 S CB -0.640 62.578 63.200 0.031 0.000 0.764 1412 S HN 0.549 nan 8.310 nan 0.000 0.514 1413 M N 0.484 120.122 119.600 0.063 0.000 2.558 1413 M HA 0.306 4.786 4.480 -0.001 0.000 0.255 1413 M C 0.305 176.650 176.300 0.075 0.000 1.113 1413 M CA -0.015 55.279 55.300 -0.009 0.000 1.097 1413 M CB -0.177 32.297 32.600 -0.210 0.000 1.426 1413 M HN 0.280 nan 8.290 nan 0.000 0.488 1414 L N 1.802 123.111 121.223 0.144 0.000 2.462 1414 L HA 0.111 4.450 4.340 -0.001 0.000 0.272 1414 L C -0.057 176.886 176.870 0.121 0.000 1.166 1414 L CA 0.667 55.593 54.840 0.144 0.000 0.880 1414 L CB 0.100 42.099 42.059 -0.099 0.000 1.142 1414 L HN 0.018 nan 8.230 nan 0.000 0.473 1415 E N 2.865 123.168 120.200 0.172 0.000 2.288 1415 E HA 0.654 5.003 4.350 -0.001 0.000 0.268 1415 E C 0.482 177.209 176.600 0.212 0.000 0.885 1415 E CA 0.089 56.577 56.400 0.147 0.000 0.767 1415 E CB 1.622 31.386 29.700 0.106 0.000 1.220 1415 E HN 0.730 nan 8.360 nan 0.000 0.427 1416 G N 2.423 111.325 108.800 0.169 0.000 2.199 1416 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.254 1416 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.254 1416 G C 0.012 175.006 174.900 0.158 0.000 0.982 1416 G CA 0.233 45.451 45.100 0.198 0.000 0.632 1416 G HN 0.425 nan 8.290 nan 0.000 0.529 1424 Q N 3.046 122.735 119.800 -0.185 0.000 2.454 1424 Q HA 0.624 4.963 4.340 -0.001 0.000 0.255 1424 Q C 0.224 176.205 176.000 -0.032 0.000 1.034 1424 Q CA -0.064 55.696 55.803 -0.072 0.000 0.736 1424 Q CB 0.618 29.345 28.738 -0.019 0.000 1.210 1424 Q HN 1.502 nan 8.270 nan 0.000 0.500 1425 G N 1.800 110.636 108.800 0.060 0.000 2.592 1425 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.684 1425 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.684 1425 G C -1.480 173.575 174.900 0.258 0.000 1.291 1425 G CA -0.628 44.560 45.100 0.148 0.000 0.891 1425 G HN 0.678 nan 8.290 nan 0.000 0.544 1426 E N -0.744 119.590 120.200 0.222 0.000 2.249 1426 E HA 0.500 4.849 4.350 -0.001 0.000 0.280 1426 E C 0.475 177.165 176.600 0.150 0.000 1.016 1426 E CA -0.743 55.764 56.400 0.178 0.000 0.830 1426 E CB 0.932 30.683 29.700 0.086 0.000 1.081 1426 E HN 0.518 nan 8.360 nan 0.000 0.395 1427 L N 6.334 127.576 121.223 0.033 0.000 2.369 1427 L HA 0.125 4.464 4.340 -0.001 0.000 0.279 1427 L C 0.483 177.206 176.870 -0.246 0.000 1.108 1427 L CA 0.144 54.802 54.840 -0.303 0.000 0.852 1427 L CB 0.399 42.287 42.059 -0.285 0.000 1.169 1427 L HN 0.816 nan 8.230 nan 0.000 0.452 1428 I N 4.785 125.160 120.570 -0.325 0.000 2.729 1428 I HA 0.079 4.249 4.170 -0.001 0.000 0.256 1428 I C 0.140 175.939 176.117 -0.532 0.000 1.115 1428 I CA 0.461 61.547 61.300 -0.357 0.000 1.446 1428 I CB 0.286 38.104 38.000 -0.303 0.000 1.176 1428 I HN 0.421 nan 8.210 nan 0.000 0.446 1429 L N 0.460 121.309 121.223 -0.623 0.000 2.424 1429 L HA 0.419 4.758 4.340 -0.001 0.000 0.258 1429 L C -1.612 174.966 176.870 -0.488 0.000 0.995 1429 L CA -0.777 53.619 54.840 -0.740 0.000 0.821 1429 L CB 2.211 43.396 42.059 -1.456 0.000 1.383 1429 L HN 0.080 nan 8.230 nan 0.000 0.410 1430 Q N 0.904 120.541 119.800 -0.271 0.000 2.345 1430 Q HA 0.859 5.199 4.340 -0.001 0.000 0.275 1430 Q C -1.204 174.724 176.000 -0.120 0.000 1.063 1430 Q CA -0.776 54.908 55.803 -0.197 0.000 0.819 1430 Q CB 2.925 31.410 28.738 -0.422 0.000 1.356 1430 Q HN 0.444 nan 8.270 nan 0.000 0.418 1431 E N 0.559 120.563 120.200 -0.327 0.000 2.392 1431 E HA 0.499 4.849 4.350 -0.001 0.000 0.281 1431 E C -1.526 174.365 176.600 -1.181 0.000 1.088 1431 E CA -0.416 55.590 56.400 -0.656 0.000 0.850 1431 E CB 1.524 31.055 29.700 -0.281 0.000 1.267 1431 E HN 0.764 nan 8.360 nan 0.000 0.438 1432 S N 1.453 116.458 115.700 -1.159 0.000 2.584 1432 S HA 0.787 5.256 4.470 -0.001 0.000 0.273 1432 S C -0.385 173.653 174.600 -0.937 0.000 1.311 1432 S CA -0.464 57.223 58.200 -0.855 0.000 1.034 1432 S CB 0.385 63.297 63.200 -0.480 0.000 0.939 1432 S HN 0.344 nan 8.310 nan 0.000 0.513 1433 F N -0.049 119.658 119.950 -0.406 0.000 2.706 1433 F HA 0.604 5.130 4.527 -0.001 0.000 0.328 1433 F C 0.306 175.978 175.800 -0.213 0.000 1.123 1433 F CA -0.985 56.805 58.000 -0.350 0.000 0.978 1433 F CB 1.847 40.561 39.000 -0.476 0.000 1.404 1433 F HN 0.627 nan 8.300 nan 0.000 0.497 1450 L N 4.985 125.976 121.223 -0.388 0.000 2.309 1450 L HA 0.455 4.795 4.340 -0.001 0.000 0.282 1450 L C -0.963 175.737 176.870 -0.284 0.000 1.036 1450 L CA -0.096 54.566 54.840 -0.297 0.000 0.806 1450 L CB 0.749 42.555 42.059 -0.421 0.000 1.220 1450 L HN 0.483 nan 8.230 nan 0.000 0.429 1451 F N 4.268 124.259 119.950 0.068 0.000 2.403 1451 F HA 0.378 4.904 4.527 -0.001 0.000 0.355 1451 F C -0.214 175.565 175.800 -0.035 0.000 1.119 1451 F CA -0.576 57.413 58.000 -0.018 0.000 1.007 1451 F CB 1.302 40.291 39.000 -0.019 0.000 1.194 1451 F HN 0.160 nan 8.300 nan 0.000 0.443 1452 L N 5.888 127.095 121.223 -0.028 0.000 2.259 1452 L HA 0.486 4.825 4.340 -0.001 0.000 0.288 1452 L C -1.255 175.490 176.870 -0.207 0.000 1.051 1452 L CA -0.013 54.810 54.840 -0.028 0.000 0.824 1452 L CB 0.012 41.995 42.059 -0.126 0.000 1.206 1452 L HN 0.431 nan 8.230 nan 0.000 0.429 1453 F N 2.570 122.559 119.950 0.066 0.000 2.403 1453 F HA 0.315 4.842 4.527 -0.001 0.000 0.326 1453 F C 1.751 177.583 175.800 0.054 0.000 1.099 1453 F CA -0.457 57.574 58.000 0.051 0.000 1.036 1453 F CB 0.585 39.626 39.000 0.069 0.000 1.336 1453 F HN 0.470 nan 8.300 nan 0.000 0.497 1454 E N 0.148 120.511 120.200 0.271 0.000 2.153 1454 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 1454 E C 1.098 177.801 176.600 0.173 0.000 0.988 1454 E CA 1.538 58.038 56.400 0.167 0.000 0.811 1454 E CB -0.058 29.721 29.700 0.130 0.000 0.746 1454 E HN 0.550 nan 8.360 nan 0.000 0.466 1455 M N -1.806 117.925 119.600 0.217 0.000 2.414 1455 M HA 0.272 4.752 4.480 -0.001 0.000 0.393 1455 M C -0.199 176.293 176.300 0.319 0.000 1.055 1455 M CA -0.361 55.069 55.300 0.217 0.000 0.937 1455 M CB 1.184 33.873 32.600 0.149 0.000 1.631 1455 M HN -0.126 nan 8.290 nan 0.000 0.567 1456 S N 0.884 116.778 115.700 0.324 0.000 2.541 1456 S HA 0.767 5.237 4.470 -0.001 0.000 0.271 1456 S C -1.336 173.478 174.600 0.356 0.000 1.133 1456 S CA -0.758 57.633 58.200 0.319 0.000 0.876 1456 S CB 2.879 66.205 63.200 0.211 0.000 1.105 1456 S HN 0.438 nan 8.310 nan 0.000 0.470 1457 L N 2.748 124.146 121.223 0.291 0.000 2.377 1457 L HA 0.676 5.016 4.340 -0.001 0.000 0.270 1457 L C -1.571 175.483 176.870 0.307 0.000 0.991 1457 L CA -0.672 54.341 54.840 0.287 0.000 0.851 1457 L CB 1.395 43.600 42.059 0.244 0.000 1.218 1457 L HN 0.724 nan 8.230 nan 0.000 0.420 1458 V N 4.893 125.001 119.914 0.324 0.000 2.398 1458 V HA 0.404 4.524 4.120 -0.001 0.000 0.286 1458 V C -0.393 175.869 176.094 0.280 0.000 1.026 1458 V CA -0.347 62.181 62.300 0.381 0.000 0.868 1458 V CB 1.527 33.534 31.823 0.308 0.000 0.982 1458 V HN 0.410 nan 8.190 nan 0.000 0.443 1459 F N 2.645 122.711 119.950 0.193 0.000 2.408 1459 F HA 0.654 5.181 4.527 0.001 0.000 0.344 1459 F C 0.771 176.645 175.800 0.122 0.000 1.112 1459 F CA 0.091 58.152 58.000 0.101 0.000 1.096 1459 F CB 1.876 40.865 39.000 -0.017 0.000 1.129 1459 F HN 0.481 nan 8.300 nan 0.000 0.486 1460 S N 2.218 118.101 115.700 0.304 0.000 2.632 1460 S HA 0.592 5.062 4.470 -0.001 0.000 0.289 1460 S C -1.221 173.530 174.600 0.251 0.000 1.115 1460 S CA -1.196 57.185 58.200 0.302 0.000 0.889 1460 S CB 2.400 65.845 63.200 0.408 0.000 1.116 1460 S HN 0.534 nan 8.310 nan 0.000 0.486 1461 K N 1.364 121.920 120.400 0.259 0.000 2.463 1461 K HA 0.283 4.603 4.320 -0.001 0.000 0.255 1461 K C -0.968 175.813 176.600 0.300 0.000 0.942 1461 K CA -0.340 56.086 56.287 0.231 0.000 0.814 1461 K CB 1.467 34.056 32.500 0.149 0.000 1.122 1461 K HN 0.758 nan 8.250 nan 0.000 0.425 1462 E N 3.820 124.230 120.200 0.351 0.000 2.328 1462 E HA 0.113 4.462 4.350 -0.001 0.000 0.265 1462 E C -0.489 176.202 176.600 0.152 0.000 1.057 1462 E CA -0.390 56.206 56.400 0.327 0.000 0.916 1462 E CB 0.542 30.462 29.700 0.365 0.000 0.993 1462 E HN 0.429 nan 8.360 nan 0.000 0.446 1463 V N 0.925 120.893 119.914 0.090 0.000 3.156 1463 V HA 0.608 4.728 4.120 -0.001 0.000 0.310 1463 V C -0.905 175.196 176.094 0.012 0.000 1.234 1463 V CA -1.196 61.136 62.300 0.054 0.000 1.065 1463 V CB 1.933 33.794 31.823 0.063 0.000 1.088 1463 V HN 0.526 nan 8.190 nan 0.000 0.451 1464 K N 0.865 121.272 120.400 0.011 0.000 2.207 1464 K HA 0.474 4.793 4.320 -0.001 0.000 0.255 1464 K C -1.022 175.580 176.600 0.003 0.000 0.941 1464 K CA -0.792 55.493 56.287 -0.003 0.000 0.825 1464 K CB 1.517 34.016 32.500 -0.003 0.000 1.119 1464 K HN 0.810 nan 8.250 nan 0.000 0.430 1465 D N 0.620 121.018 120.400 -0.004 0.000 2.346 1465 D HA -0.073 4.567 4.640 -0.001 0.000 0.236 1465 D C 1.240 177.543 176.300 0.004 0.000 1.259 1465 D CA 0.395 54.397 54.000 0.002 0.000 0.898 1465 D CB 0.879 41.677 40.800 -0.004 0.000 1.178 1465 D HN 0.576 nan 8.370 nan 0.000 0.457 1466 S N -0.805 114.899 115.700 0.006 0.000 2.423 1466 S HA -0.163 4.306 4.470 -0.001 0.000 0.231 1466 S C 1.673 176.274 174.600 0.002 0.000 1.014 1466 S CA 1.123 59.326 58.200 0.005 0.000 0.965 1466 S CB -0.253 62.951 63.200 0.007 0.000 0.785 1466 S HN 0.431 nan 8.310 nan 0.000 0.495 1467 S N 0.491 116.191 115.700 0.000 0.000 2.603 1467 S HA 0.409 4.878 4.470 -0.001 0.000 0.220 1467 S C 1.628 176.225 174.600 -0.006 0.000 0.967 1467 S CA 0.482 58.680 58.200 -0.003 0.000 0.920 1467 S CB -0.686 62.512 63.200 -0.003 0.000 0.773 1467 S HN 1.437 nan 8.310 nan 0.000 0.529 1468 G N 1.231 110.028 108.800 -0.006 0.000 2.176 1468 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.253 1468 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.253 1468 G C 0.102 174.992 174.900 -0.017 0.000 0.979 1468 G CA 0.093 45.188 45.100 -0.009 0.000 0.641 1468 G HN 0.719 nan 8.290 nan 0.000 0.530 1469 R N 1.524 122.012 120.500 -0.021 0.000 2.316 1469 R HA 0.466 4.805 4.340 -0.001 0.000 0.314 1469 R C 0.892 177.163 176.300 -0.048 0.000 1.069 1469 R CA 0.443 56.523 56.100 -0.034 0.000 0.959 1469 R CB 0.269 30.551 30.300 -0.031 0.000 0.987 1469 R HN 0.390 nan 8.270 nan 0.000 0.446 1470 S N 4.775 120.434 115.700 -0.068 0.000 2.510 1470 S HA 0.268 4.738 4.470 -0.001 0.000 0.279 1470 S C -0.527 173.964 174.600 -0.182 0.000 1.284 1470 S CA -0.574 57.566 58.200 -0.100 0.000 1.059 1470 S CB 0.849 63.993 63.200 -0.093 0.000 0.901 1470 S HN 0.733 nan 8.310 nan 0.000 0.491 1471 K N 0.647 120.924 120.400 -0.204 0.000 2.507 1471 K HA 0.492 4.812 4.320 -0.001 0.000 0.284 1471 K C -1.956 174.489 176.600 -0.259 0.000 1.038 1471 K CA -1.115 54.992 56.287 -0.300 0.000 0.903 1471 K CB 0.704 33.135 32.500 -0.116 0.000 1.531 1471 K HN 0.439 nan 8.250 nan 0.000 0.430 1472 Y N 0.922 121.282 120.300 0.100 0.000 2.356 1472 Y HA 0.371 4.920 4.550 -0.001 0.000 0.334 1472 Y C -0.219 175.780 175.900 0.166 0.000 0.958 1472 Y CA -0.987 57.203 58.100 0.149 0.000 1.196 1472 Y CB 1.224 39.813 38.460 0.215 0.000 1.137 1472 Y HN 0.354 nan 8.280 nan 0.000 0.485 1473 L N 5.116 126.518 121.223 0.299 0.000 2.315 1473 L HA 0.210 4.550 4.340 -0.001 0.000 0.283 1473 L C -0.275 176.772 176.870 0.296 0.000 1.089 1473 L CA -0.747 54.243 54.840 0.249 0.000 0.833 1473 L CB 0.247 42.408 42.059 0.170 0.000 1.170 1473 L HN 0.682 nan 8.230 nan 0.000 0.442 1474 Y N 6.195 126.621 120.300 0.211 0.000 2.717 1474 Y HA -0.092 4.458 4.550 -0.000 0.000 0.330 1474 Y C 0.615 176.629 175.900 0.190 0.000 1.217 1474 Y CA 0.556 58.793 58.100 0.229 0.000 1.506 1474 Y CB 0.465 39.090 38.460 0.275 0.000 1.268 1474 Y HN 0.578 nan 8.280 nan 0.000 0.561 1475 K N 3.093 123.224 120.400 -0.449 0.000 2.354 1475 K HA 0.203 4.523 4.320 -0.001 0.000 0.210 1475 K C -0.103 176.101 176.600 -0.660 0.000 1.184 1475 K CA 0.934 56.985 56.287 -0.394 0.000 0.880 1475 K CB -0.069 32.357 32.500 -0.123 0.000 1.328 1475 K HN 0.655 nan 8.250 nan 0.000 0.466 1476 S N 0.048 115.399 115.700 -0.582 0.000 2.651 1476 S HA 0.646 5.115 4.470 -0.001 0.000 0.279 1476 S C -1.150 173.445 174.600 -0.008 0.000 1.148 1476 S CA -0.844 57.145 58.200 -0.352 0.000 0.837 1476 S CB 3.029 66.052 63.200 -0.296 0.000 1.138 1476 S HN 0.095 nan 8.310 nan 0.000 0.478 1477 K N 0.395 120.864 120.400 0.116 0.000 2.523 1477 K HA 0.698 5.017 4.320 -0.001 0.000 0.257 1477 K C -2.107 174.513 176.600 0.033 0.000 0.932 1477 K CA -0.819 55.609 56.287 0.235 0.000 0.812 1477 K CB 1.469 34.172 32.500 0.338 0.000 1.326 1477 K HN 0.783 nan 8.250 nan 0.000 0.433 1478 L N 3.489 124.751 121.223 0.065 0.000 2.388 1478 L HA 0.559 4.898 4.340 -0.001 0.000 0.264 1478 L C -0.612 176.244 176.870 -0.024 0.000 0.998 1478 L CA -1.032 53.802 54.840 -0.010 0.000 0.817 1478 L CB 1.274 43.410 42.059 0.129 0.000 1.338 1478 L HN 0.509 nan 8.230 nan 0.000 0.414 1479 F N -0.446 119.592 119.950 0.146 0.000 2.348 1479 F HA 0.295 4.822 4.527 0.000 0.000 0.308 1479 F C 1.144 177.014 175.800 0.117 0.000 1.175 1479 F CA -0.848 57.228 58.000 0.126 0.000 1.080 1479 F CB 0.677 39.734 39.000 0.095 0.000 1.341 1479 F HN 0.398 nan 8.300 nan 0.000 0.518 1480 T N -1.472 113.291 114.554 0.348 0.000 2.775 1480 T HA 0.439 4.789 4.350 -0.001 0.000 0.287 1480 T C 0.214 175.009 174.700 0.159 0.000 0.909 1480 T CA 0.274 62.499 62.100 0.207 0.000 1.081 1480 T CB 0.045 69.007 68.868 0.157 0.000 0.891 1480 T HN 0.720 nan 8.240 nan 0.000 0.544 1481 S N 1.879 117.666 115.700 0.145 0.000 5.433 1481 S HA 0.113 4.583 4.470 -0.001 0.000 0.146 1481 S C -0.226 174.432 174.600 0.096 0.000 1.105 1481 S CA -0.687 57.578 58.200 0.108 0.000 1.385 1481 S CB -0.084 63.181 63.200 0.108 0.000 1.966 1481 S HN 0.590 nan 8.310 nan 0.000 0.575 1482 E N 2.235 122.496 120.200 0.102 0.000 2.159 1482 E HA 0.438 4.788 4.350 -0.001 0.000 0.272 1482 E C -1.228 175.427 176.600 0.091 0.000 1.138 1482 E CA -0.103 56.348 56.400 0.085 0.000 0.915 1482 E CB 0.747 30.493 29.700 0.077 0.000 1.028 1482 E HN 0.356 nan 8.360 nan 0.000 0.423 1483 L N 2.263 123.532 121.223 0.077 0.000 2.346 1483 L HA 0.635 4.974 4.340 -0.001 0.000 0.276 1483 L C -0.310 176.603 176.870 0.072 0.000 1.006 1483 L CA -0.265 54.623 54.840 0.080 0.000 0.817 1483 L CB 1.926 44.022 42.059 0.062 0.000 1.272 1483 L HN 0.421 nan 8.230 nan 0.000 0.421 1484 G N 3.987 112.844 108.800 0.094 0.000 2.760 1484 G HA2 0.545 4.505 3.960 -0.001 0.000 0.285 1484 G HA3 0.545 4.505 3.960 -0.001 0.000 0.285 1484 G C -1.679 173.281 174.900 0.100 0.000 1.496 1484 G CA -0.387 44.767 45.100 0.089 0.000 1.026 1484 G HN 0.448 nan 8.290 nan 0.000 0.536 1485 V N 2.588 122.533 119.914 0.052 0.000 2.288 1485 V HA 0.536 4.656 4.120 -0.001 0.000 0.266 1485 V C -0.033 176.074 176.094 0.021 0.000 1.048 1485 V CA -0.372 61.938 62.300 0.017 0.000 0.842 1485 V CB 0.384 32.200 31.823 -0.011 0.000 1.064 1485 V HN 0.689 nan 8.190 nan 0.000 0.472 1486 T N 3.048 117.630 114.554 0.045 0.000 2.928 1486 T HA 0.341 4.690 4.350 -0.001 0.000 0.296 1486 T C 0.572 175.264 174.700 -0.015 0.000 1.000 1486 T CA -0.425 61.689 62.100 0.023 0.000 0.989 1486 T CB 2.631 71.535 68.868 0.060 0.000 1.005 1486 T HN 0.731 nan 8.240 nan 0.000 0.442 1487 E N 1.045 121.130 120.200 -0.192 0.000 2.330 1487 E HA 0.050 4.400 4.350 -0.001 0.000 0.200 1487 E C -0.068 176.332 176.600 -0.333 0.000 0.922 1487 E CA 0.052 56.252 56.400 -0.333 0.000 0.935 1487 E CB 0.447 29.802 29.700 -0.575 0.000 0.917 1487 E HN 0.633 nan 8.360 nan 0.000 0.491 1488 H N -0.234 118.866 119.070 0.049 0.000 2.533 1488 H HA 0.288 4.844 4.556 -0.001 0.000 0.343 1488 H C 0.440 175.789 175.328 0.036 0.000 1.160 1488 H CA -0.539 55.532 56.048 0.037 0.000 1.218 1488 H CB 2.036 31.813 29.762 0.025 0.000 1.566 1488 H HN -0.097 nan 8.280 nan 0.000 0.522 1489 V N 0.840 120.843 119.914 0.149 0.000 5.190 1489 V HA 0.168 4.288 4.120 -0.001 0.000 0.160 1489 V C 0.106 176.242 176.094 0.070 0.000 0.952 1489 V CA -0.254 62.097 62.300 0.086 0.000 1.434 1489 V CB 0.155 32.010 31.823 0.054 0.000 2.359 1489 V HN 0.675 nan 8.190 nan 0.000 0.356 1490 E N 0.303 120.532 120.200 0.047 0.000 3.909 1490 E HA 0.457 4.807 4.350 -0.001 0.000 0.236 1490 E C 0.040 176.654 176.600 0.023 0.000 1.222 1490 E CA 0.388 56.806 56.400 0.030 0.000 1.205 1490 E CB 0.696 30.408 29.700 0.020 0.000 1.249 1490 E HN 0.947 nan 8.360 nan 0.000 0.411 1491 G N 2.125 110.942 108.800 0.028 0.000 2.248 1491 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.263 1491 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.263 1491 G C -0.460 174.454 174.900 0.025 0.000 1.082 1491 G CA 0.321 45.434 45.100 0.022 0.000 0.863 1491 G HN 0.450 nan 8.290 nan 0.000 0.495 1492 D N -0.883 119.539 120.400 0.037 0.000 2.579 1492 D HA 0.619 5.259 4.640 -0.001 0.000 0.257 1492 D C -2.065 174.261 176.300 0.043 0.000 1.176 1492 D CA -1.095 52.924 54.000 0.031 0.000 0.914 1492 D CB 1.183 41.998 40.800 0.025 0.000 1.431 1492 D HN 0.089 nan 8.370 nan 0.000 0.454 1493 P HA 0.110 nan 4.420 nan 0.000 0.272 1493 P C -0.650 176.683 177.300 0.055 0.000 1.248 1493 P CA -0.356 62.767 63.100 0.038 0.000 0.799 1493 P CB 0.380 32.091 31.700 0.018 0.000 0.997 1494 C N 1.098 120.442 119.300 0.074 0.000 2.585 1494 C HA 0.289 4.748 4.460 -0.001 0.000 0.406 1494 C C 0.640 175.722 174.990 0.153 0.000 1.312 1494 C CA 0.012 59.095 59.018 0.109 0.000 1.924 1494 C CB -1.223 26.588 27.740 0.118 0.000 2.578 1494 C HN 0.381 nan 8.230 nan 0.000 0.580 1495 K N 2.841 123.321 120.400 0.134 0.000 2.397 1495 K HA 0.725 5.045 4.320 -0.001 0.000 0.253 1495 K C -0.832 175.849 176.600 0.135 0.000 0.932 1495 K CA -0.208 56.111 56.287 0.053 0.000 0.795 1495 K CB 1.727 34.219 32.500 -0.013 0.000 1.159 1495 K HN 0.683 nan 8.250 nan 0.000 0.424 1496 F N -0.389 119.528 119.950 -0.055 0.000 2.692 1496 F HA 0.853 5.381 4.527 0.001 0.000 0.320 1496 F C -0.772 174.988 175.800 -0.065 0.000 1.123 1496 F CA -1.358 56.605 58.000 -0.061 0.000 0.961 1496 F CB 0.758 39.716 39.000 -0.069 0.000 1.383 1496 F HN 0.471 nan 8.300 nan 0.000 0.483 1506 S N 1.444 117.152 115.700 0.014 0.000 2.588 1506 S HA 0.887 5.357 4.470 -0.001 0.000 0.275 1506 S C -1.611 172.994 174.600 0.008 0.000 1.130 1506 S CA -0.899 57.309 58.200 0.014 0.000 0.855 1506 S CB 2.515 65.726 63.200 0.018 0.000 1.116 1506 S HN 0.800 nan 8.310 nan 0.000 0.472 1507 D N 0.121 120.523 120.400 0.004 0.000 2.654 1507 D HA 0.420 5.060 4.640 -0.001 0.000 0.255 1507 D C 0.046 176.343 176.300 -0.005 0.000 1.101 1507 D CA -0.699 53.300 54.000 -0.001 0.000 1.116 1507 D CB 1.053 41.849 40.800 -0.006 0.000 1.348 1507 D HN 0.525 nan 8.370 nan 0.000 0.609 1508 N N 0.052 118.747 118.700 -0.009 0.000 2.398 1508 N HA -0.005 4.734 4.740 -0.001 0.000 0.188 1508 N C 1.101 176.595 175.510 -0.026 0.000 1.122 1508 N CA 0.236 53.278 53.050 -0.014 0.000 0.866 1508 N CB 0.413 38.893 38.487 -0.012 0.000 0.970 1508 N HN 0.262 nan 8.380 nan 0.000 0.462 1509 K N 0.566 120.948 120.400 -0.030 0.000 2.152 1509 K HA -0.010 4.309 4.320 -0.001 0.000 0.206 1509 K C 0.283 176.845 176.600 -0.063 0.000 1.048 1509 K CA 0.744 57.004 56.287 -0.046 0.000 0.933 1509 K CB 0.003 32.475 32.500 -0.046 0.000 0.721 1509 K HN 0.187 nan 8.250 nan 0.000 0.447 1510 I N 1.785 122.321 120.570 -0.057 0.000 2.291 1510 I HA 0.073 4.243 4.170 -0.001 0.000 0.292 1510 I C -0.727 175.335 176.117 -0.092 0.000 1.064 1510 I CA -0.470 60.786 61.300 -0.072 0.000 1.269 1510 I CB 1.076 39.051 38.000 -0.041 0.000 1.418 1510 I HN -0.278 nan 8.210 nan 0.000 0.485 1511 V N 7.886 127.726 119.914 -0.124 0.000 2.483 1511 V HA 0.493 4.613 4.120 -0.001 0.000 0.297 1511 V C -0.200 175.746 176.094 -0.247 0.000 1.027 1511 V CA -0.474 61.727 62.300 -0.163 0.000 0.855 1511 V CB 1.891 33.647 31.823 -0.112 0.000 0.995 1511 V HN 0.500 nan 8.190 nan 0.000 0.424 1512 L N 4.769 125.707 121.223 -0.476 0.000 2.385 1512 L HA 0.644 4.983 4.340 -0.001 0.000 0.273 1512 L C -0.371 176.088 176.870 -0.685 0.000 0.990 1512 L CA -0.501 53.898 54.840 -0.735 0.000 0.821 1512 L CB 2.209 43.418 42.059 -1.416 0.000 1.279 1512 L HN 0.534 nan 8.230 nan 0.000 0.412 1513 K N 3.002 123.259 120.400 -0.239 0.000 2.450 1513 K HA 0.760 5.079 4.320 -0.001 0.000 0.257 1513 K C -0.918 175.752 176.600 0.117 0.000 0.953 1513 K CA -0.395 55.860 56.287 -0.054 0.000 0.844 1513 K CB 1.787 34.255 32.500 -0.053 0.000 1.103 1513 K HN 0.685 nan 8.250 nan 0.000 0.429 1514 A N 2.120 125.056 122.820 0.193 0.000 2.264 1514 A HA 0.315 4.635 4.320 -0.001 0.000 0.304 1514 A C 1.058 178.616 177.584 -0.043 0.000 1.100 1514 A CA -0.103 51.957 52.037 0.039 0.000 0.839 1514 A CB 0.945 20.099 19.000 0.256 0.000 1.121 1514 A HN 0.922 nan 8.150 nan 0.000 0.496 1515 S N 0.540 116.165 115.700 -0.125 0.000 2.336 1515 S HA 0.013 4.483 4.470 -0.001 0.000 0.216 1515 S C 1.026 175.607 174.600 -0.032 0.000 1.032 1515 S CA 1.085 59.234 58.200 -0.085 0.000 0.973 1515 S CB -0.800 62.331 63.200 -0.116 0.000 0.888 1515 S HN 1.473 nan 8.310 nan 0.000 0.455 1516 S N 0.567 116.254 115.700 -0.023 0.000 2.718 1516 S HA 0.600 5.070 4.470 -0.001 0.000 0.300 1516 S C 1.108 175.723 174.600 0.025 0.000 1.117 1516 S CA -0.906 57.295 58.200 0.002 0.000 1.002 1516 S CB 0.699 63.896 63.200 -0.005 0.000 1.092 1516 S HN 0.202 nan 8.310 nan 0.000 0.542 1517 I N 0.889 121.475 120.570 0.026 0.000 2.252 1517 I HA -0.109 4.061 4.170 -0.001 0.000 0.245 1517 I C 2.356 178.489 176.117 0.027 0.000 1.102 1517 I CA 1.435 62.753 61.300 0.030 0.000 1.385 1517 I CB -1.818 36.200 38.000 0.030 0.000 1.064 1517 I HN 0.774 nan 8.210 nan 0.000 0.414 1518 E N 1.181 121.395 120.200 0.024 0.000 2.077 1518 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 1518 E C 1.900 178.531 176.600 0.052 0.000 0.989 1518 E CA 1.281 57.697 56.400 0.026 0.000 0.800 1518 E CB -0.164 29.546 29.700 0.016 0.000 0.746 1518 E HN 0.520 nan 8.360 nan 0.000 0.452 1519 N N 1.102 119.843 118.700 0.067 0.000 2.188 1519 N HA -0.174 4.565 4.740 -0.001 0.000 0.184 1519 N C 1.608 177.257 175.510 0.233 0.000 1.018 1519 N CA 1.230 54.362 53.050 0.137 0.000 0.858 1519 N CB -0.218 38.314 38.487 0.074 0.000 0.989 1519 N HN 0.021 nan 8.380 nan 0.000 0.426 1520 K N 1.447 121.932 120.400 0.142 0.000 2.032 1520 K HA -0.123 4.197 4.320 -0.001 0.000 0.209 1520 K C 1.793 178.388 176.600 -0.008 0.000 1.048 1520 K CA 1.510 57.845 56.287 0.080 0.000 0.927 1520 K CB -0.355 32.173 32.500 0.047 0.000 0.712 1520 K HN 0.239 nan 8.250 nan 0.000 0.441 1521 Q N 0.115 119.918 119.800 0.005 0.000 2.135 1521 Q HA -0.187 4.152 4.340 -0.001 0.000 0.204 1521 Q C 1.696 177.693 176.000 -0.006 0.000 0.981 1521 Q CA 1.755 57.541 55.803 -0.028 0.000 0.856 1521 Q CB -0.220 28.506 28.738 -0.020 0.000 0.902 1521 Q HN 0.463 nan 8.270 nan 0.000 0.425 1522 D N -0.296 120.152 120.400 0.080 0.000 2.088 1522 D HA -0.182 4.458 4.640 -0.001 0.000 0.191 1522 D C 1.519 177.905 176.300 0.143 0.000 0.992 1522 D CA 1.124 55.200 54.000 0.127 0.000 0.831 1522 D CB -0.404 40.480 40.800 0.140 0.000 0.973 1522 D HN 0.297 nan 8.370 nan 0.000 0.447 1523 W N 1.136 122.447 121.300 0.018 0.000 2.335 1523 W HA -0.138 4.522 4.660 0.000 0.000 0.311 1523 W C 2.374 178.816 176.519 -0.128 0.000 1.213 1523 W CA 0.244 57.572 57.345 -0.029 0.000 1.274 1523 W CB -0.586 28.844 29.460 -0.050 0.000 1.148 1523 W HN -0.013 nan 8.180 nan 0.000 0.498 1524 I N 0.728 121.266 120.570 -0.053 0.000 2.091 1524 I HA -0.354 3.816 4.170 -0.001 0.000 0.239 1524 I C 2.340 178.405 176.117 -0.086 0.000 1.061 1524 I CA 1.876 63.097 61.300 -0.132 0.000 1.317 1524 I CB -1.785 36.094 38.000 -0.202 0.000 1.031 1524 I HN 0.098 nan 8.210 nan 0.000 0.401 1525 K N -0.206 120.117 120.400 -0.128 0.000 2.074 1525 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 1525 K C 2.205 178.665 176.600 -0.233 0.000 1.048 1525 K CA 1.527 57.689 56.287 -0.209 0.000 0.926 1525 K CB -0.118 32.189 32.500 -0.321 0.000 0.713 1525 K HN 0.434 nan 8.250 nan 0.000 0.444 1526 H N -0.097 118.909 119.070 -0.107 0.000 2.436 1526 H HA 0.013 4.569 4.556 -0.001 0.000 0.294 1526 H C 2.211 177.485 175.328 -0.089 0.000 1.048 1526 H CA 1.192 57.159 56.048 -0.135 0.000 1.353 1526 H CB 0.096 29.703 29.762 -0.257 0.000 1.414 1526 H HN 0.225 nan 8.280 nan 0.000 0.536 1527 I N 0.569 121.176 120.570 0.062 0.000 2.202 1527 I HA -0.218 3.951 4.170 -0.001 0.000 0.242 1527 I C 2.543 178.688 176.117 0.047 0.000 1.091 1527 I CA 0.961 62.305 61.300 0.072 0.000 1.368 1527 I CB -0.123 37.944 38.000 0.111 0.000 1.058 1527 I HN 0.064 nan 8.210 nan 0.000 0.410 1528 R N 0.420 120.928 120.500 0.015 0.000 2.127 1528 R HA -0.225 4.115 4.340 -0.001 0.000 0.238 1528 R C 2.162 178.462 176.300 -0.001 0.000 1.134 1528 R CA 1.389 57.490 56.100 0.002 0.000 0.975 1528 R CB -0.263 30.022 30.300 -0.025 0.000 0.865 1528 R HN 0.281 nan 8.270 nan 0.000 0.447 1529 E N 0.446 120.640 120.200 -0.010 0.000 2.085 1529 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 1529 E C 1.432 178.044 176.600 0.020 0.000 0.994 1529 E CA 1.589 57.986 56.400 -0.005 0.000 0.801 1529 E CB 0.198 29.895 29.700 -0.005 0.000 0.743 1529 E HN 0.280 nan 8.360 nan 0.000 0.453 1530 V N -1.429 118.508 119.914 0.038 0.000 3.514 1530 V HA 0.230 4.349 4.120 -0.001 0.000 0.301 1530 V C 1.622 177.752 176.094 0.060 0.000 1.346 1530 V CA 0.147 62.479 62.300 0.053 0.000 1.156 1530 V CB -0.327 31.538 31.823 0.071 0.000 1.029 1530 V HN 0.173 nan 8.190 nan 0.000 0.428 1531 I N -0.159 120.440 120.570 0.050 0.000 2.494 1531 I HA -0.071 4.099 4.170 -0.001 0.000 0.250 1531 I C 2.610 178.748 176.117 0.036 0.000 1.112 1531 I CA 1.194 62.524 61.300 0.050 0.000 1.438 1531 I CB -0.063 37.965 38.000 0.047 0.000 1.111 1531 I HN 0.292 nan 8.210 nan 0.000 0.431 1532 Q N 0.617 120.432 119.800 0.025 0.000 2.297 1532 Q HA -0.222 4.117 4.340 -0.001 0.000 0.204 1532 Q C 1.918 177.929 176.000 0.018 0.000 0.962 1532 Q CA 1.151 56.964 55.803 0.017 0.000 0.879 1532 Q CB 0.280 29.023 28.738 0.009 0.000 0.947 1532 Q HN 0.286 nan 8.270 nan 0.000 0.462 1533 E N 0.149 120.364 120.200 0.024 0.000 2.107 1533 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 1533 E C 1.494 178.110 176.600 0.026 0.000 0.982 1533 E CA 0.975 57.389 56.400 0.024 0.000 0.809 1533 E CB 0.225 29.943 29.700 0.030 0.000 0.756 1533 E HN 0.101 nan 8.360 nan 0.000 0.459 1534 R N 0.278 120.797 120.500 0.032 0.000 2.299 1534 R HA 0.119 4.458 4.340 -0.001 0.000 0.197 1534 R C 0.733 177.044 176.300 0.017 0.000 0.971 1534 R CA 0.812 56.929 56.100 0.028 0.000 1.030 1534 R CB -0.683 29.641 30.300 0.040 0.000 0.932 1534 R HN 0.320 nan 8.270 nan 0.000 0.477 1535 T N 0.000 114.565 114.554 0.018 0.000 3.816 1535 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 1535 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1535 T CB 0.000 68.877 68.868 0.016 0.000 0.612 1535 T HN 0.000 nan 8.240 nan 0.000 0.658