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 3bqk_1_A DATA FIRST_RESID 1218 DATA SEQUENCE ScDLNATNYI RGcQSKTYDG KIFPGKGGEK QWIcKDTIIH GDTNGAcIPP DATA SEQUENCE RTQNLcVGEL WDKSYGGRSN IKNDTKELLK EKIKNAIHKE TELLYEYHDT DATA SEQUENCE GTAIISKNDK KGQKGKNDPN GLPKGFcHAV QRSFIDYKNM ILGTSVNIYE DATA SEQUENCE HIGKLQEDIK KIIEKGTPQQ XXXXXXXXXS TENVNAWWKG IEREMWDAVR DATA SEQUENCE cAITKINKKN NNSIFNGDEc GVSPPTXXXX DQSVSWFKEW GEQFcIERLR DATA SEQUENCE YEQNIREAcT XXXXXEKKcI NSXXXXGDKI QGAcKRKcEK YKKYISEKKQ DATA SEQUENCE EWDKQKTKYE NKYVGKSASD LLKENYPEcI SANFDFIFND NIEYKTYYPY DATA SEQUENCE GDYSSIcScE 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 1218 S HA 0.000 nan 4.470 nan 0.000 0.327 1218 S C 0.000 174.605 174.600 0.008 0.000 1.055 1218 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1218 S CB 0.000 63.204 63.200 0.007 0.000 0.593 1219 c N 1.709 120.315 118.600 0.010 0.000 3.108 1219 c HA 0.751 5.339 4.570 0.029 0.000 0.321 1219 c C -0.231 173.862 174.090 0.005 0.000 1.357 1219 c CA -0.533 55.802 56.329 0.010 0.000 1.562 1219 c CB 1.557 44.082 42.510 0.025 0.000 2.003 1219 c HN 0.953 nan 8.230 nan 0.000 0.460 1220 D N 1.256 121.653 120.400 -0.005 0.000 3.008 1220 D HA 0.167 4.824 4.640 0.029 0.000 0.242 1220 D C 1.105 177.404 176.300 -0.002 0.000 1.222 1220 D CA -0.203 53.788 54.000 -0.016 0.000 0.883 1220 D CB -0.308 40.465 40.800 -0.044 0.000 1.110 1220 D HN 0.379 nan 8.370 nan 0.000 0.455 1221 L N -2.045 119.189 121.223 0.018 0.000 2.083 1221 L HA -0.025 4.332 4.340 0.029 0.000 0.209 1221 L C 1.070 177.955 176.870 0.026 0.000 1.083 1221 L CA 1.209 56.069 54.840 0.033 0.000 0.752 1221 L CB -1.022 41.054 42.059 0.029 0.000 0.899 1221 L HN 0.079 nan 8.230 nan 0.000 0.433 1222 N N 1.168 119.878 118.700 0.016 0.000 2.758 1222 N HA 0.447 5.204 4.740 0.029 0.000 0.293 1222 N C -0.270 175.246 175.510 0.010 0.000 1.273 1222 N CA 0.595 53.654 53.050 0.015 0.000 1.022 1222 N CB 0.615 39.110 38.487 0.012 0.000 1.334 1222 N HN 0.457 nan 8.380 nan 0.000 0.519 1223 A N 0.365 123.189 122.820 0.007 0.000 2.815 1223 A HA 0.183 4.520 4.320 0.029 0.000 0.318 1223 A C 0.284 177.869 177.584 0.001 0.000 1.186 1223 A CA -0.607 51.428 52.037 -0.004 0.000 0.754 1223 A CB 0.417 19.403 19.000 -0.023 0.000 1.151 1223 A HN 0.067 nan 8.150 nan 0.000 0.452 1224 T N 1.630 116.201 114.554 0.028 0.000 2.934 1224 T HA 0.157 4.525 4.350 0.029 0.000 0.306 1224 T C 0.002 174.731 174.700 0.048 0.000 1.042 1224 T CA 0.495 62.632 62.100 0.062 0.000 1.145 1224 T CB -0.232 68.693 68.868 0.096 0.000 0.982 1224 T HN 0.684 nan 8.240 nan 0.000 0.544 1225 N N 3.615 122.358 118.700 0.070 0.000 2.425 1225 N HA 0.309 5.066 4.740 0.029 0.000 0.289 1225 N C -1.843 173.741 175.510 0.123 0.000 1.074 1225 N CA -0.572 52.484 53.050 0.011 0.000 0.905 1225 N CB 1.667 40.114 38.487 -0.066 0.000 1.586 1225 N HN 0.726 nan 8.380 nan 0.000 0.490 1226 Y N 2.050 122.365 120.300 0.027 0.000 2.477 1226 Y HA 0.725 5.291 4.550 0.027 0.000 0.347 1226 Y C -0.690 175.231 175.900 0.035 0.000 0.981 1226 Y CA -1.124 56.999 58.100 0.040 0.000 1.033 1226 Y CB 0.936 39.417 38.460 0.037 0.000 1.245 1226 Y HN 0.294 nan 8.280 nan 0.000 0.455 1227 I N 1.473 122.126 120.570 0.138 0.000 2.545 1227 I HA 0.641 4.828 4.170 0.029 0.000 0.292 1227 I C -0.308 175.882 176.117 0.122 0.000 1.040 1227 I CA -1.548 59.791 61.300 0.065 0.000 1.068 1227 I CB 2.142 40.168 38.000 0.044 0.000 1.251 1227 I HN 0.873 nan 8.210 nan 0.000 0.424 1228 R N 3.738 124.294 120.500 0.094 0.000 2.643 1228 R HA 0.533 4.890 4.340 0.029 0.000 0.270 1228 R C 0.701 177.050 176.300 0.081 0.000 1.061 1228 R CA 0.569 56.725 56.100 0.093 0.000 1.107 1228 R CB 0.608 30.948 30.300 0.066 0.000 0.999 1228 R HN 1.194 nan 8.270 nan 0.000 0.460 1229 G N 1.172 110.017 108.800 0.075 0.000 2.234 1229 G HA2 -0.268 3.710 3.960 0.029 0.000 0.235 1229 G HA3 -0.268 3.710 3.960 0.029 0.000 0.235 1229 G C -0.250 174.697 174.900 0.078 0.000 0.997 1229 G CA 0.036 45.183 45.100 0.077 0.000 0.623 1229 G HN 0.700 nan 8.290 nan 0.000 0.514 1230 c N 2.883 121.535 118.600 0.088 0.000 2.335 1230 c HA 0.755 5.343 4.570 0.029 0.000 0.318 1230 c C 0.176 174.314 174.090 0.079 0.000 1.150 1230 c CA -1.339 55.042 56.329 0.087 0.000 1.466 1230 c CB 0.713 43.291 42.510 0.114 0.000 2.024 1230 c HN 0.469 nan 8.230 nan 0.000 0.429 1231 Q N 0.818 120.649 119.800 0.051 0.000 2.194 1231 Q HA 0.466 4.824 4.340 0.029 0.000 0.245 1231 Q C 0.204 176.218 176.000 0.023 0.000 0.993 1231 Q CA -0.344 55.480 55.803 0.036 0.000 0.930 1231 Q CB 1.016 29.765 28.738 0.018 0.000 1.238 1231 Q HN 0.674 nan 8.270 nan 0.000 0.486 1232 S N 1.589 117.299 115.700 0.017 0.000 2.561 1232 S HA -0.024 4.463 4.470 0.029 0.000 0.294 1232 S C 0.248 174.801 174.600 -0.077 0.000 1.294 1232 S CA 0.079 58.281 58.200 0.002 0.000 1.055 1232 S CB 0.234 63.448 63.200 0.023 0.000 0.819 1232 S HN 0.176 nan 8.310 nan 0.000 0.503 1233 K N 2.217 122.496 120.400 -0.202 0.000 2.414 1233 K HA 0.082 4.419 4.320 0.029 0.000 0.272 1233 K C 1.311 177.574 176.600 -0.562 0.000 0.993 1233 K CA 0.286 56.260 56.287 -0.523 0.000 0.964 1233 K CB 0.235 32.057 32.500 -1.130 0.000 0.925 1233 K HN 0.866 nan 8.250 nan 0.000 0.487 1234 T N -2.781 111.519 114.554 -0.424 0.000 3.192 1234 T HA 0.036 4.403 4.350 0.029 0.000 0.295 1234 T C 1.336 175.976 174.700 -0.099 0.000 0.947 1234 T CA -0.339 61.653 62.100 -0.180 0.000 0.916 1234 T CB -0.436 68.399 68.868 -0.055 0.000 1.169 1234 T HN 0.514 nan 8.240 nan 0.000 0.540 1235 Y N 1.674 121.879 120.300 -0.158 0.000 2.224 1235 Y HA 0.210 4.774 4.550 0.023 0.000 0.289 1235 Y C 0.937 176.876 175.900 0.065 0.000 1.146 1235 Y CA 0.963 59.029 58.100 -0.056 0.000 1.182 1235 Y CB -0.635 37.755 38.460 -0.116 0.000 0.983 1235 Y HN 0.108 nan 8.280 nan 0.000 0.524 1236 D N 0.724 121.164 120.400 0.067 0.000 2.427 1236 D HA 0.376 5.033 4.640 0.029 0.000 0.224 1236 D C 0.573 176.925 176.300 0.086 0.000 1.157 1236 D CA 1.017 55.092 54.000 0.124 0.000 0.828 1236 D CB 0.338 41.172 40.800 0.057 0.000 0.974 1236 D HN 0.598 nan 8.370 nan 0.000 0.498 1237 G N 0.689 109.549 108.800 0.101 0.000 2.539 1237 G HA2 -0.162 3.815 3.960 0.029 0.000 0.686 1237 G HA3 -0.162 3.815 3.960 0.029 0.000 0.686 1237 G C -0.567 174.397 174.900 0.107 0.000 1.258 1237 G CA -1.135 44.010 45.100 0.076 0.000 0.846 1237 G HN 0.054 nan 8.290 nan 0.000 0.647 1238 K N -0.037 120.403 120.400 0.067 0.000 2.414 1238 K HA 0.296 4.633 4.320 0.029 0.000 0.272 1238 K C 1.045 177.696 176.600 0.084 0.000 0.993 1238 K CA -0.089 56.238 56.287 0.066 0.000 0.964 1238 K CB 0.749 33.260 32.500 0.018 0.000 0.925 1238 K HN 0.421 nan 8.250 nan 0.000 0.487 1239 I N 2.993 123.625 120.570 0.104 0.000 2.618 1239 I HA -0.075 4.112 4.170 0.029 0.000 0.284 1239 I C 0.665 176.824 176.117 0.070 0.000 1.146 1239 I CA -0.150 61.199 61.300 0.082 0.000 1.425 1239 I CB -0.030 38.024 38.000 0.090 0.000 1.383 1239 I HN 0.437 nan 8.210 nan 0.000 0.562 1240 F N 9.233 129.156 119.950 -0.045 0.000 2.629 1240 F HA 0.042 4.587 4.527 0.029 0.000 0.377 1240 F C -1.181 174.601 175.800 -0.030 0.000 1.101 1240 F CA -0.981 56.994 58.000 -0.041 0.000 1.301 1240 F CB 0.455 39.422 39.000 -0.056 0.000 1.062 1240 F HN 0.404 nan 8.300 nan 0.000 0.583 1241 P HA 0.127 nan 4.420 nan 0.000 0.241 1241 P C 0.274 177.216 177.300 -0.597 0.000 1.191 1241 P CA 0.276 62.599 63.100 -1.295 0.000 0.771 1241 P CB -0.164 31.026 31.700 -0.850 0.000 0.929 1242 G N 0.546 109.179 108.800 -0.278 0.000 2.559 1242 G HA2 0.263 4.241 3.960 0.029 0.000 0.235 1242 G HA3 0.263 4.241 3.960 0.029 0.000 0.235 1242 G C -0.409 174.444 174.900 -0.079 0.000 1.266 1242 G CA 0.080 45.099 45.100 -0.136 0.000 0.847 1242 G HN 0.096 nan 8.290 nan 0.000 0.583 1243 K N -0.115 120.260 120.400 -0.043 0.000 2.477 1243 K HA 0.628 4.965 4.320 0.029 0.000 0.255 1243 K C 0.559 177.166 176.600 0.011 0.000 0.952 1243 K CA 0.629 56.916 56.287 -0.001 0.000 0.826 1243 K CB 1.649 34.149 32.500 -0.000 0.000 1.331 1243 K HN 1.503 nan 8.250 nan 0.000 0.437 1244 G N 1.082 109.898 108.800 0.026 0.000 2.601 1244 G HA2 0.056 4.033 3.960 0.029 0.000 0.261 1244 G HA3 0.056 4.033 3.960 0.029 0.000 0.261 1244 G C 0.667 175.587 174.900 0.033 0.000 1.289 1244 G CA 0.361 45.480 45.100 0.032 0.000 0.920 1244 G HN 1.778 nan 8.290 nan 0.000 0.571 1245 G N -1.209 107.611 108.800 0.034 0.000 2.143 1245 G HA2 0.015 3.992 3.960 0.029 0.000 0.248 1245 G HA3 0.015 3.992 3.960 0.029 0.000 0.248 1245 G C 0.461 175.387 174.900 0.043 0.000 0.991 1245 G CA 1.602 46.721 45.100 0.031 0.000 0.689 1245 G HN 2.089 nan 8.290 nan 0.000 0.522 1246 E N 0.849 121.084 120.200 0.058 0.000 2.383 1246 E HA 0.379 4.747 4.350 0.029 0.000 0.264 1246 E C 0.172 176.819 176.600 0.080 0.000 1.050 1246 E CA -0.077 56.370 56.400 0.079 0.000 0.896 1246 E CB 1.062 30.819 29.700 0.094 0.000 0.982 1246 E HN 0.445 nan 8.360 nan 0.000 0.424 1247 K N 1.630 122.083 120.400 0.088 0.000 2.090 1247 K HA 0.184 4.522 4.320 0.029 0.000 0.249 1247 K C 0.190 176.831 176.600 0.068 0.000 0.995 1247 K CA -0.598 55.723 56.287 0.058 0.000 0.914 1247 K CB 0.970 33.483 32.500 0.023 0.000 1.057 1247 K HN 0.617 nan 8.250 nan 0.000 0.462 1248 Q N -0.082 119.751 119.800 0.055 0.000 2.351 1248 Q HA 0.326 4.684 4.340 0.029 0.000 0.273 1248 Q C -1.199 174.840 176.000 0.065 0.000 1.077 1248 Q CA -1.004 54.874 55.803 0.126 0.000 0.843 1248 Q CB 0.748 29.587 28.738 0.168 0.000 1.367 1248 Q HN 0.388 nan 8.270 nan 0.000 0.449 1249 W N 1.441 122.794 121.300 0.088 0.000 2.295 1249 W HA 0.217 4.899 4.660 0.036 0.000 0.335 1249 W C -0.372 176.153 176.519 0.010 0.000 1.351 1249 W CA 0.127 57.507 57.345 0.060 0.000 1.273 1249 W CB 0.243 29.809 29.460 0.176 0.000 1.214 1249 W HN 0.426 nan 8.180 nan 0.000 0.563 1250 I N 4.857 125.496 120.570 0.115 0.000 2.359 1250 I HA 0.196 4.383 4.170 0.029 0.000 0.284 1250 I C -0.651 175.486 176.117 0.034 0.000 1.018 1250 I CA -0.561 60.758 61.300 0.031 0.000 1.173 1250 I CB 0.444 38.401 38.000 -0.072 0.000 1.326 1250 I HN 0.232 nan 8.210 nan 0.000 0.462 1251 c N 6.369 124.993 118.600 0.040 0.000 2.295 1251 c HA 0.516 5.103 4.570 0.029 0.000 0.331 1251 c C 0.167 174.242 174.090 -0.024 0.000 1.280 1251 c CA -0.930 55.401 56.329 0.005 0.000 1.746 1251 c CB 0.306 42.802 42.510 -0.022 0.000 2.328 1251 c HN 0.545 nan 8.230 nan 0.000 0.521 1252 K N 2.344 122.724 120.400 -0.033 0.000 2.207 1252 K HA 0.335 4.672 4.320 0.029 0.000 0.255 1252 K C -0.051 176.522 176.600 -0.045 0.000 0.941 1252 K CA -0.486 55.776 56.287 -0.043 0.000 0.825 1252 K CB 2.009 34.478 32.500 -0.051 0.000 1.119 1252 K HN 0.514 nan 8.250 nan 0.000 0.430 1253 D N 0.430 120.803 120.400 -0.046 0.000 2.146 1253 D HA -0.102 4.556 4.640 0.029 0.000 0.209 1253 D C 0.576 176.850 176.300 -0.044 0.000 0.973 1253 D CA 1.434 55.404 54.000 -0.049 0.000 0.860 1253 D CB 0.146 40.918 40.800 -0.046 0.000 1.015 1253 D HN 0.506 nan 8.370 nan 0.000 0.465 1254 T N 0.549 115.080 114.554 -0.039 0.000 3.855 1254 T HA 0.432 4.800 4.350 0.029 0.000 0.306 1254 T C -0.276 174.404 174.700 -0.034 0.000 1.575 1254 T CA -0.265 61.813 62.100 -0.035 0.000 1.214 1254 T CB -1.038 67.811 68.868 -0.032 0.000 1.262 1254 T HN 0.021 nan 8.240 nan 0.000 0.883 1255 I N 2.250 122.802 120.570 -0.031 0.000 2.894 1255 I HA 0.563 4.750 4.170 0.029 0.000 0.302 1255 I C -1.496 174.614 176.117 -0.012 0.000 1.188 1255 I CA -1.534 59.751 61.300 -0.025 0.000 1.014 1255 I CB 2.378 40.359 38.000 -0.031 0.000 1.242 1255 I HN 0.253 nan 8.210 nan 0.000 0.430 1256 I N 5.533 126.101 120.570 -0.003 0.000 2.355 1256 I HA 0.281 4.468 4.170 0.029 0.000 0.288 1256 I C -0.456 175.697 176.117 0.061 0.000 0.999 1256 I CA -0.402 60.903 61.300 0.009 0.000 1.163 1256 I CB 1.085 39.078 38.000 -0.013 0.000 1.316 1256 I HN 0.476 nan 8.210 nan 0.000 0.454 1257 H N 6.443 125.472 119.070 -0.069 0.000 2.724 1257 H HA 0.335 4.911 4.556 0.034 0.000 0.278 1257 H C 0.961 176.217 175.328 -0.120 0.000 1.159 1257 H CA 0.496 56.485 56.048 -0.100 0.000 1.254 1257 H CB 0.594 30.295 29.762 -0.102 0.000 1.412 1257 H HN 0.928 nan 8.280 nan 0.000 0.488 1258 G N 5.116 113.875 108.800 -0.069 0.000 4.766 1258 G HA2 -0.376 3.601 3.960 0.029 0.000 0.314 1258 G HA3 -0.376 3.601 3.960 0.029 0.000 0.314 1258 G C 0.665 175.502 174.900 -0.104 0.000 1.427 1258 G CA 0.654 45.662 45.100 -0.153 0.000 1.024 1258 G HN 0.625 nan 8.290 nan 0.000 0.754 1259 D N 0.171 120.499 120.400 -0.121 0.000 2.489 1259 D HA 0.294 4.952 4.640 0.029 0.000 0.231 1259 D C 1.109 177.354 176.300 -0.091 0.000 1.114 1259 D CA 1.268 55.207 54.000 -0.103 0.000 0.842 1259 D CB 1.026 41.752 40.800 -0.124 0.000 1.133 1259 D HN 0.687 nan 8.370 nan 0.000 0.506 1260 T N -0.188 114.313 114.554 -0.088 0.000 2.926 1260 T HA 0.410 4.777 4.350 0.029 0.000 0.289 1260 T C -0.849 173.821 174.700 -0.051 0.000 1.054 1260 T CA -0.707 61.346 62.100 -0.078 0.000 1.015 1260 T CB 1.216 70.024 68.868 -0.100 0.000 1.167 1260 T HN -0.303 nan 8.240 nan 0.000 0.526 1261 N N 1.307 119.973 118.700 -0.058 0.000 2.497 1261 N HA 0.527 5.285 4.740 0.029 0.000 0.268 1261 N C 0.694 176.177 175.510 -0.045 0.000 1.171 1261 N CA 0.997 54.018 53.050 -0.049 0.000 0.948 1261 N CB 0.323 38.775 38.487 -0.060 0.000 1.069 1261 N HN 1.169 nan 8.380 nan 0.000 0.460 1262 G N -0.092 108.691 108.800 -0.028 0.000 2.855 1262 G HA2 0.401 4.378 3.960 0.029 0.000 0.352 1262 G HA3 0.401 4.378 3.960 0.029 0.000 0.352 1262 G C -0.870 174.043 174.900 0.020 0.000 1.415 1262 G CA -0.203 44.882 45.100 -0.025 0.000 0.871 1262 G HN 1.244 nan 8.290 nan 0.000 0.543 1263 A N -2.117 120.717 122.820 0.024 0.000 2.522 1263 A HA 0.635 4.972 4.320 0.029 0.000 0.294 1263 A C -0.639 177.005 177.584 0.101 0.000 1.001 1263 A CA 0.284 52.389 52.037 0.113 0.000 0.642 1263 A CB 0.611 19.735 19.000 0.207 0.000 1.326 1263 A HN 2.274 nan 8.150 nan 0.000 0.435 1264 c N 1.171 119.886 118.600 0.192 0.000 2.301 1264 c HA 0.641 5.228 4.570 0.029 0.000 0.323 1264 c C 0.077 174.316 174.090 0.248 0.000 1.265 1264 c CA -0.345 56.115 56.329 0.218 0.000 1.503 1264 c CB -0.492 42.121 42.510 0.173 0.000 2.195 1264 c HN 0.580 nan 8.230 nan 0.000 0.477 1265 I N 5.720 126.237 120.570 -0.088 0.000 2.352 1265 I HA 0.241 4.429 4.170 0.029 0.000 0.290 1265 I C -2.089 173.554 176.117 -0.789 0.000 1.036 1265 I CA -1.484 59.393 61.300 -0.704 0.000 1.336 1265 I CB 0.742 38.417 38.000 -0.542 0.000 1.407 1265 I HN 0.334 nan 8.210 nan 0.000 0.497 1266 P HA 0.079 nan 4.420 nan 0.000 0.269 1266 P C -2.059 174.564 177.300 -1.128 0.000 1.209 1266 P CA -1.058 60.996 63.100 -1.743 0.000 0.776 1266 P CB 0.171 31.133 31.700 -1.231 0.000 0.876 1267 P HA -0.221 nan 4.420 nan 0.000 0.216 1267 P C 1.592 178.535 177.300 -0.595 0.000 1.157 1267 P CA 1.668 64.440 63.100 -0.547 0.000 0.880 1267 P CB -0.077 31.460 31.700 -0.272 0.000 0.791 1268 R N -0.755 119.171 120.500 -0.957 0.000 2.081 1268 R HA -0.116 4.241 4.340 0.029 0.000 0.235 1268 R C 1.832 177.745 176.300 -0.644 0.000 1.131 1268 R CA 2.115 57.431 56.100 -1.308 0.000 0.960 1268 R CB -0.958 28.680 30.300 -1.103 0.000 0.856 1268 R HN 0.137 nan 8.270 nan 0.000 0.436 1269 T N 1.223 115.446 114.554 -0.552 0.000 2.746 1269 T HA -0.157 4.210 4.350 0.029 0.000 0.267 1269 T C 1.653 176.193 174.700 -0.267 0.000 1.039 1269 T CA 1.552 63.419 62.100 -0.388 0.000 1.142 1269 T CB -0.137 68.422 68.868 -0.515 0.000 0.866 1269 T HN 0.463 nan 8.240 nan 0.000 0.444 1270 Q N 0.727 120.373 119.800 -0.258 0.000 2.364 1270 Q HA 0.015 4.373 4.340 0.029 0.000 0.207 1270 Q C 1.764 177.703 176.000 -0.103 0.000 0.970 1270 Q CA 0.617 56.372 55.803 -0.080 0.000 0.888 1270 Q CB -0.047 28.656 28.738 -0.059 0.000 0.951 1270 Q HN 0.263 nan 8.270 nan 0.000 0.469 1271 N N 0.128 118.737 118.700 -0.152 0.000 2.205 1271 N HA 0.030 4.787 4.740 0.029 0.000 0.201 1271 N C -0.488 174.974 175.510 -0.079 0.000 1.128 1271 N CA -0.218 52.785 53.050 -0.077 0.000 0.867 1271 N CB 0.337 38.843 38.487 0.032 0.000 0.996 1271 N HN 0.107 nan 8.380 nan 0.000 0.503 1272 L N 1.561 122.698 121.223 -0.143 0.000 2.578 1272 L HA -0.054 4.303 4.340 0.029 0.000 0.279 1272 L C 0.276 177.132 176.870 -0.023 0.000 1.227 1272 L CA 0.179 54.941 54.840 -0.131 0.000 0.900 1272 L CB 0.077 41.971 42.059 -0.275 0.000 1.144 1272 L HN 0.197 nan 8.230 nan 0.000 0.496 1273 c N 6.408 125.073 118.600 0.108 0.000 2.619 1273 c HA 0.272 4.860 4.570 0.029 0.000 0.389 1273 c C 1.636 175.875 174.090 0.249 0.000 1.314 1273 c CA -0.153 56.281 56.329 0.174 0.000 1.678 1273 c CB -1.291 41.348 42.510 0.214 0.000 2.398 1273 c HN 0.770 nan 8.230 nan 0.000 0.582 1274 V N 5.676 125.694 119.914 0.174 0.000 3.647 1274 V HA 0.380 4.517 4.120 0.029 0.000 0.279 1274 V C 1.688 177.906 176.094 0.206 0.000 1.314 1274 V CA 0.888 63.318 62.300 0.217 0.000 1.125 1274 V CB -1.539 30.382 31.823 0.163 0.000 0.907 1274 V HN 1.522 nan 8.190 nan 0.000 0.434 1275 G N 1.758 110.662 108.800 0.172 0.000 2.684 1275 G HA2 -0.380 3.598 3.960 0.029 0.000 0.332 1275 G HA3 -0.380 3.598 3.960 0.029 0.000 0.332 1275 G C 0.707 175.689 174.900 0.136 0.000 1.306 1275 G CA 0.887 46.070 45.100 0.139 0.000 1.002 1275 G HN 0.497 nan 8.290 nan 0.000 0.545 1276 E N 0.821 121.086 120.200 0.108 0.000 2.494 1276 E HA 0.167 4.535 4.350 0.029 0.000 0.193 1276 E C 2.596 179.261 176.600 0.109 0.000 1.074 1276 E CA 0.139 56.590 56.400 0.086 0.000 0.867 1276 E CB 0.073 29.804 29.700 0.052 0.000 0.924 1276 E HN 0.525 nan 8.360 nan 0.000 0.502 1277 L N -0.669 120.653 121.223 0.166 0.000 2.240 1277 L HA 0.044 4.402 4.340 0.029 0.000 0.211 1277 L C 1.213 178.261 176.870 0.297 0.000 1.106 1277 L CA 0.606 55.570 54.840 0.207 0.000 0.793 1277 L CB 0.104 42.300 42.059 0.228 0.000 0.927 1277 L HN 0.169 nan 8.230 nan 0.000 0.446 1278 W N 0.658 121.998 121.300 0.066 0.000 2.839 1278 W HA 0.237 4.915 4.660 0.030 0.000 0.334 1278 W C -1.452 175.086 176.519 0.031 0.000 1.064 1278 W CA -0.875 56.508 57.345 0.062 0.000 1.236 1278 W CB 1.859 31.373 29.460 0.091 0.000 1.405 1278 W HN -0.221 nan 8.180 nan 0.000 0.478 1279 D N 4.364 124.447 120.400 -0.529 0.000 2.359 1279 D HA 0.181 4.838 4.640 0.029 0.000 0.230 1279 D C 0.684 176.714 176.300 -0.451 0.000 1.118 1279 D CA 0.181 53.956 54.000 -0.374 0.000 0.844 1279 D CB 1.366 41.969 40.800 -0.328 0.000 1.059 1279 D HN 0.349 nan 8.370 nan 0.000 0.493 1280 K N 1.290 121.628 120.400 -0.103 0.000 2.365 1280 K HA 0.011 4.348 4.320 0.029 0.000 0.197 1280 K C 0.804 177.365 176.600 -0.066 0.000 1.042 1280 K CA 0.024 56.330 56.287 0.031 0.000 0.987 1280 K CB 0.086 32.645 32.500 0.099 0.000 0.779 1280 K HN 0.499 nan 8.250 nan 0.000 0.484 1281 S N 0.487 116.095 115.700 -0.153 0.000 2.558 1281 S HA -0.106 4.382 4.470 0.029 0.000 0.288 1281 S C -0.150 174.343 174.600 -0.179 0.000 1.318 1281 S CA -0.330 57.685 58.200 -0.309 0.000 1.056 1281 S CB -0.195 62.783 63.200 -0.370 0.000 0.853 1281 S HN 0.367 nan 8.310 nan 0.000 0.505 1282 Y N 1.135 121.424 120.300 -0.017 0.000 3.078 1282 Y HA -0.166 4.403 4.550 0.031 0.000 0.202 1282 Y C 1.529 177.426 175.900 -0.005 0.000 1.322 1282 Y CA 1.070 59.162 58.100 -0.013 0.000 1.118 1282 Y CB -2.167 36.278 38.460 -0.024 0.000 1.343 1282 Y HN 1.688 nan 8.280 nan 0.000 0.499 1283 G N -1.833 107.024 108.800 0.095 0.000 2.157 1283 G HA2 0.229 4.206 3.960 0.029 0.000 0.248 1283 G HA3 0.229 4.206 3.960 0.029 0.000 0.248 1283 G C 0.881 175.857 174.900 0.126 0.000 0.979 1283 G CA 0.634 45.795 45.100 0.101 0.000 0.650 1283 G HN 2.322 nan 8.290 nan 0.000 0.529 1284 G N -0.933 107.916 108.800 0.082 0.000 2.767 1284 G HA2 0.399 4.377 3.960 0.029 0.000 0.686 1284 G HA3 0.399 4.377 3.960 0.029 0.000 0.686 1284 G C -0.335 174.432 174.900 -0.221 0.000 1.213 1284 G CA 0.606 45.747 45.100 0.069 0.000 0.803 1284 G HN 2.345 nan 8.290 nan 0.000 0.603 1285 R N -0.489 119.429 120.500 -0.969 0.000 2.690 1285 R HA 0.740 5.097 4.340 0.029 0.000 0.269 1285 R C -0.247 175.074 176.300 -1.633 0.000 1.037 1285 R CA -0.313 55.178 56.100 -1.015 0.000 0.877 1285 R CB 0.802 30.857 30.300 -0.410 0.000 1.255 1285 R HN 1.389 nan 8.270 nan 0.000 0.467 1286 S N 0.469 115.639 115.700 -0.883 0.000 2.537 1286 S HA -0.000 4.487 4.470 0.029 0.000 0.286 1286 S C 0.284 174.741 174.600 -0.239 0.000 1.299 1286 S CA -0.194 57.813 58.200 -0.322 0.000 1.067 1286 S CB 0.173 63.407 63.200 0.058 0.000 0.864 1286 S HN 0.649 nan 8.310 nan 0.000 0.494 1287 N N 3.148 121.775 118.700 -0.123 0.000 2.235 1287 N HA 0.231 4.988 4.740 0.029 0.000 0.209 1287 N C 0.595 176.103 175.510 -0.003 0.000 1.122 1287 N CA 0.161 53.166 53.050 -0.074 0.000 0.845 1287 N CB -0.120 38.334 38.487 -0.054 0.000 1.004 1287 N HN 0.791 nan 8.380 nan 0.000 0.499 1288 I N -4.232 116.352 120.570 0.023 0.000 3.966 1288 I HA 0.330 4.517 4.170 0.029 0.000 0.324 1288 I C 1.461 177.591 176.117 0.021 0.000 1.517 1288 I CA -0.471 60.851 61.300 0.037 0.000 1.117 1288 I CB 0.340 38.384 38.000 0.072 0.000 1.190 1288 I HN -0.166 nan 8.210 nan 0.000 0.466 1289 K N 2.111 122.516 120.400 0.007 0.000 2.074 1289 K HA -0.134 4.203 4.320 0.029 0.000 0.209 1289 K C 0.818 177.415 176.600 -0.004 0.000 1.048 1289 K CA 2.403 58.692 56.287 0.003 0.000 0.926 1289 K CB 0.014 32.509 32.500 -0.008 0.000 0.713 1289 K HN 0.449 nan 8.250 nan 0.000 0.444 1290 N N 0.665 119.361 118.700 -0.007 0.000 2.203 1290 N HA 0.058 4.815 4.740 0.029 0.000 0.207 1290 N C -1.165 174.340 175.510 -0.007 0.000 1.130 1290 N CA -0.089 52.956 53.050 -0.009 0.000 0.861 1290 N CB 0.575 39.056 38.487 -0.010 0.000 1.005 1290 N HN 0.142 nan 8.380 nan 0.000 0.507 1291 D N 0.481 120.880 120.400 -0.003 0.000 2.372 1291 D HA 0.040 4.698 4.640 0.029 0.000 0.243 1291 D C 0.750 177.046 176.300 -0.007 0.000 1.121 1291 D CA 0.174 54.175 54.000 0.003 0.000 0.898 1291 D CB 0.683 41.493 40.800 0.017 0.000 1.202 1291 D HN 0.194 nan 8.370 nan 0.000 0.428 1292 T N -1.647 112.909 114.554 0.003 0.000 2.766 1292 T HA 0.100 4.467 4.350 0.029 0.000 0.295 1292 T C 1.211 175.915 174.700 0.005 0.000 1.024 1292 T CA -0.555 61.545 62.100 0.000 0.000 1.018 1292 T CB 0.747 69.626 68.868 0.018 0.000 1.002 1292 T HN 0.478 nan 8.240 nan 0.000 0.532 1293 K N 0.191 120.586 120.400 -0.009 0.000 2.283 1293 K HA -0.083 4.254 4.320 0.029 0.000 0.202 1293 K C 1.503 178.225 176.600 0.202 0.000 1.048 1293 K CA 1.116 57.410 56.287 0.012 0.000 0.948 1293 K CB -0.114 32.319 32.500 -0.112 0.000 0.742 1293 K HN 0.576 nan 8.250 nan 0.000 0.458 1294 E N 1.264 121.550 120.200 0.144 0.000 2.072 1294 E HA -0.122 4.246 4.350 0.029 0.000 0.190 1294 E C 1.798 178.467 176.600 0.115 0.000 0.982 1294 E CA 0.759 57.242 56.400 0.139 0.000 0.803 1294 E CB -0.221 29.533 29.700 0.090 0.000 0.755 1294 E HN 0.192 nan 8.360 nan 0.000 0.453 1295 L N 0.431 121.704 121.223 0.084 0.000 2.093 1295 L HA -0.031 4.327 4.340 0.029 0.000 0.208 1295 L C 1.995 178.921 176.870 0.093 0.000 1.085 1295 L CA 1.269 56.150 54.840 0.069 0.000 0.755 1295 L CB -0.621 41.464 42.059 0.043 0.000 0.904 1295 L HN 0.212 nan 8.230 nan 0.000 0.435 1296 L N 0.148 121.440 121.223 0.116 0.000 2.012 1296 L HA -0.237 4.120 4.340 0.029 0.000 0.210 1296 L C 2.603 179.612 176.870 0.232 0.000 1.073 1296 L CA 2.391 57.325 54.840 0.156 0.000 0.748 1296 L CB -0.879 41.258 42.059 0.130 0.000 0.891 1296 L HN 0.430 nan 8.230 nan 0.000 0.431 1297 K N -0.829 119.754 120.400 0.305 0.000 2.063 1297 K HA -0.271 4.066 4.320 0.029 0.000 0.208 1297 K C 2.125 178.800 176.600 0.124 0.000 1.048 1297 K CA 1.693 58.132 56.287 0.253 0.000 0.928 1297 K CB -0.193 32.450 32.500 0.238 0.000 0.713 1297 K HN 0.329 nan 8.250 nan 0.000 0.442 1298 E N 1.185 121.445 120.200 0.100 0.000 2.077 1298 E HA -0.148 4.220 4.350 0.029 0.000 0.193 1298 E C 1.602 178.232 176.600 0.050 0.000 0.989 1298 E CA 1.648 58.081 56.400 0.055 0.000 0.800 1298 E CB 0.074 29.798 29.700 0.040 0.000 0.746 1298 E HN 0.299 nan 8.360 nan 0.000 0.452 1299 K N -0.231 120.212 120.400 0.071 0.000 2.057 1299 K HA -0.083 4.254 4.320 0.029 0.000 0.207 1299 K C 2.284 178.926 176.600 0.069 0.000 1.049 1299 K CA 1.451 57.780 56.287 0.070 0.000 0.931 1299 K CB -0.235 32.317 32.500 0.086 0.000 0.714 1299 K HN 0.191 nan 8.250 nan 0.000 0.440 1300 I N 1.344 121.967 120.570 0.088 0.000 2.179 1300 I HA -0.299 3.888 4.170 0.029 0.000 0.242 1300 I C 2.573 178.670 176.117 -0.034 0.000 1.088 1300 I CA 1.252 62.581 61.300 0.047 0.000 1.357 1300 I CB -0.238 37.833 38.000 0.119 0.000 1.051 1300 I HN 0.134 nan 8.210 nan 0.000 0.409 1301 K N 1.043 121.448 120.400 0.009 0.000 2.063 1301 K HA -0.228 4.109 4.320 0.029 0.000 0.208 1301 K C 1.955 178.566 176.600 0.019 0.000 1.048 1301 K CA 1.844 58.136 56.287 0.008 0.000 0.928 1301 K CB -0.067 32.443 32.500 0.017 0.000 0.713 1301 K HN 0.253 nan 8.250 nan 0.000 0.442 1302 N N 0.716 119.426 118.700 0.015 0.000 2.166 1302 N HA -0.143 4.614 4.740 0.029 0.000 0.186 1302 N C 1.655 177.202 175.510 0.062 0.000 1.019 1302 N CA 1.393 54.459 53.050 0.028 0.000 0.856 1302 N CB -0.446 38.045 38.487 0.008 0.000 0.993 1302 N HN 0.327 nan 8.380 nan 0.000 0.426 1303 A N 1.214 124.050 122.820 0.025 0.000 1.877 1303 A HA -0.055 4.282 4.320 0.029 0.000 0.216 1303 A C 2.337 179.899 177.584 -0.036 0.000 1.186 1303 A CA 0.917 52.973 52.037 0.033 0.000 0.620 1303 A CB -0.687 18.337 19.000 0.041 0.000 0.822 1303 A HN 0.209 nan 8.150 nan 0.000 0.443 1304 I N -1.331 119.100 120.570 -0.230 0.000 2.226 1304 I HA -0.284 3.904 4.170 0.029 0.000 0.245 1304 I C 2.625 178.762 176.117 0.035 0.000 1.100 1304 I CA 1.658 62.827 61.300 -0.218 0.000 1.374 1304 I CB -0.560 37.319 38.000 -0.201 0.000 1.057 1304 I HN 0.512 nan 8.210 nan 0.000 0.413 1305 H N 1.529 120.588 119.070 -0.018 0.000 2.319 1305 H HA -0.224 4.349 4.556 0.028 0.000 0.299 1305 H C 2.191 177.552 175.328 0.055 0.000 1.092 1305 H CA 2.115 58.170 56.048 0.010 0.000 1.302 1305 H CB 0.162 29.923 29.762 -0.001 0.000 1.373 1305 H HN 0.079 nan 8.280 nan 0.000 0.497 1306 K N 0.967 121.501 120.400 0.223 0.000 2.057 1306 K HA -0.148 4.189 4.320 0.029 0.000 0.206 1306 K C 2.250 178.951 176.600 0.169 0.000 1.050 1306 K CA 1.708 58.112 56.287 0.194 0.000 0.935 1306 K CB -0.254 32.352 32.500 0.177 0.000 0.715 1306 K HN 0.202 nan 8.250 nan 0.000 0.439 1307 E N -0.322 119.990 120.200 0.187 0.000 2.070 1307 E HA -0.172 4.195 4.350 0.029 0.000 0.197 1307 E C 1.610 178.342 176.600 0.220 0.000 1.004 1307 E CA 2.359 58.901 56.400 0.236 0.000 0.805 1307 E CB -0.595 29.322 29.700 0.363 0.000 0.744 1307 E HN 0.376 nan 8.360 nan 0.000 0.451 1308 T N 0.652 115.300 114.554 0.157 0.000 2.746 1308 T HA -0.135 4.232 4.350 0.029 0.000 0.267 1308 T C 1.531 176.383 174.700 0.253 0.000 1.039 1308 T CA 1.465 63.663 62.100 0.163 0.000 1.142 1308 T CB -0.277 68.590 68.868 -0.003 0.000 0.866 1308 T HN 0.307 nan 8.240 nan 0.000 0.444 1309 E N 0.820 121.092 120.200 0.121 0.000 2.058 1309 E HA -0.081 4.287 4.350 0.029 0.000 0.194 1309 E C 2.262 178.999 176.600 0.228 0.000 0.997 1309 E CA 0.984 57.461 56.400 0.129 0.000 0.801 1309 E CB -0.326 29.429 29.700 0.092 0.000 0.746 1309 E HN 0.425 nan 8.360 nan 0.000 0.450 1310 L N 0.688 122.042 121.223 0.218 0.000 2.093 1310 L HA -0.174 4.183 4.340 0.029 0.000 0.208 1310 L C 2.490 179.543 176.870 0.305 0.000 1.085 1310 L CA 0.707 55.678 54.840 0.217 0.000 0.755 1310 L CB -0.328 41.829 42.059 0.163 0.000 0.904 1310 L HN 0.144 nan 8.230 nan 0.000 0.435 1311 L N -1.568 119.891 121.223 0.395 0.000 2.093 1311 L HA -0.255 4.102 4.340 0.029 0.000 0.208 1311 L C 2.609 179.887 176.870 0.679 0.000 1.085 1311 L CA 1.301 56.487 54.840 0.576 0.000 0.755 1311 L CB -0.630 41.723 42.059 0.489 0.000 0.904 1311 L HN 0.208 nan 8.230 nan 0.000 0.435 1312 Y N 1.092 121.627 120.300 0.392 0.000 2.097 1312 Y HA -0.365 4.202 4.550 0.029 0.000 0.282 1312 Y C 2.724 178.627 175.900 0.004 0.000 1.152 1312 Y CA 2.234 60.257 58.100 -0.129 0.000 1.136 1312 Y CB -0.148 38.053 38.460 -0.432 0.000 0.975 1312 Y HN 0.202 nan 8.280 nan 0.000 0.498 1313 E N -0.955 119.302 120.200 0.094 0.000 2.070 1313 E HA -0.358 4.009 4.350 0.029 0.000 0.197 1313 E C 2.169 178.780 176.600 0.017 0.000 1.004 1313 E CA 1.833 58.243 56.400 0.017 0.000 0.805 1313 E CB -0.704 29.076 29.700 0.134 0.000 0.744 1313 E HN 0.743 nan 8.360 nan 0.000 0.451 1314 Y N -0.565 119.731 120.300 -0.006 0.000 2.352 1314 Y HA -0.204 4.366 4.550 0.033 0.000 0.292 1314 Y C 1.885 177.654 175.900 -0.219 0.000 1.136 1314 Y CA 1.802 59.842 58.100 -0.100 0.000 1.227 1314 Y CB 0.134 38.543 38.460 -0.086 0.000 0.991 1314 Y HN 0.237 nan 8.280 nan 0.000 0.545 1315 H N -2.085 116.953 119.070 -0.054 0.000 2.451 1315 H HA -0.031 4.542 4.556 0.029 0.000 0.294 1315 H C 1.670 176.846 175.328 -0.254 0.000 1.028 1315 H CA 1.264 57.237 56.048 -0.125 0.000 1.349 1315 H CB -0.133 29.663 29.762 0.056 0.000 1.444 1315 H HN 0.271 nan 8.280 nan 0.000 0.538 1316 D N -0.063 120.137 120.400 -0.333 0.000 2.178 1316 D HA -0.130 4.527 4.640 0.029 0.000 0.201 1316 D C 1.956 178.102 176.300 -0.258 0.000 0.980 1316 D CA 1.756 55.493 54.000 -0.439 0.000 0.842 1316 D CB -0.023 40.249 40.800 -0.881 0.000 0.948 1316 D HN 0.454 nan 8.370 nan 0.000 0.472 1317 T N -3.816 110.603 114.554 -0.224 0.000 3.085 1317 T HA 0.205 4.572 4.350 0.029 0.000 0.263 1317 T C 1.723 176.304 174.700 -0.198 0.000 1.127 1317 T CA 0.637 62.637 62.100 -0.167 0.000 1.103 1317 T CB -0.135 68.661 68.868 -0.119 0.000 0.921 1317 T HN 0.264 nan 8.240 nan 0.000 0.510 1318 G N 0.617 109.271 108.800 -0.244 0.000 2.147 1318 G HA2 -0.296 3.681 3.960 0.029 0.000 0.244 1318 G HA3 -0.296 3.681 3.960 0.029 0.000 0.244 1318 G C 0.699 175.400 174.900 -0.331 0.000 1.005 1318 G CA 0.566 45.519 45.100 -0.245 0.000 0.713 1318 G HN 0.556 nan 8.290 nan 0.000 0.515 1319 T N 0.136 114.387 114.554 -0.506 0.000 2.894 1319 T HA 0.422 4.789 4.350 0.029 0.000 0.258 1319 T C 1.839 176.008 174.700 -0.885 0.000 1.043 1319 T CA 1.164 62.864 62.100 -0.665 0.000 1.141 1319 T CB 0.026 68.423 68.868 -0.786 0.000 0.873 1319 T HN 1.519 nan 8.240 nan 0.000 0.449 1320 A N 1.177 123.279 122.820 -1.196 0.000 2.546 1320 A HA 0.295 4.633 4.320 0.029 0.000 0.243 1320 A C 1.466 178.842 177.584 -0.348 0.000 1.063 1320 A CA -0.151 51.391 52.037 -0.826 0.000 0.757 1320 A CB -0.386 17.997 19.000 -1.027 0.000 0.991 1320 A HN 0.441 nan 8.150 nan 0.000 0.503 1321 I N 2.349 122.840 120.570 -0.132 0.000 2.194 1321 I HA -0.308 3.880 4.170 0.029 0.000 0.246 1321 I C 2.144 178.254 176.117 -0.012 0.000 1.093 1321 I CA 2.262 63.535 61.300 -0.045 0.000 1.355 1321 I CB -0.343 37.690 38.000 0.055 0.000 1.046 1321 I HN 0.890 nan 8.210 nan 0.000 0.413 1322 I N -1.323 119.288 120.570 0.068 0.000 3.334 1322 I HA -0.086 4.101 4.170 0.029 0.000 0.282 1322 I C 2.159 178.339 176.117 0.105 0.000 1.313 1322 I CA 1.163 62.531 61.300 0.113 0.000 1.396 1322 I CB -0.381 37.742 38.000 0.206 0.000 1.054 1322 I HN 0.181 nan 8.210 nan 0.000 0.495 1323 S N -0.208 115.512 115.700 0.032 0.000 2.575 1323 S HA 0.228 4.715 4.470 0.029 0.000 0.215 1323 S C 0.746 175.317 174.600 -0.049 0.000 0.966 1323 S CA -0.475 57.737 58.200 0.021 0.000 0.911 1323 S CB -0.171 63.001 63.200 -0.046 0.000 0.780 1323 S HN 0.439 nan 8.310 nan 0.000 0.514 1324 K N 1.930 122.288 120.400 -0.071 0.000 2.098 1324 K HA 0.276 4.613 4.320 0.029 0.000 0.257 1324 K C -0.102 176.456 176.600 -0.070 0.000 0.999 1324 K CA -0.649 55.582 56.287 -0.093 0.000 0.924 1324 K CB 0.384 32.813 32.500 -0.118 0.000 1.028 1324 K HN 0.162 nan 8.250 nan 0.000 0.466 1325 N N 1.063 119.714 118.700 -0.082 0.000 2.483 1325 N HA -0.031 4.727 4.740 0.029 0.000 0.269 1325 N C 0.101 175.558 175.510 -0.089 0.000 1.209 1325 N CA -0.042 52.965 53.050 -0.073 0.000 0.969 1325 N CB 1.086 39.527 38.487 -0.076 0.000 1.173 1325 N HN 0.435 nan 8.380 nan 0.000 0.475 1326 D N 1.007 121.359 120.400 -0.081 0.000 2.203 1326 D HA -0.116 4.541 4.640 0.029 0.000 0.199 1326 D C -0.132 176.097 176.300 -0.118 0.000 0.997 1326 D CA 1.667 55.608 54.000 -0.099 0.000 0.863 1326 D CB 0.222 40.971 40.800 -0.085 0.000 0.928 1326 D HN 0.423 nan 8.370 nan 0.000 0.458 1327 K N 1.025 121.361 120.400 -0.106 0.000 2.206 1327 K HA 0.196 4.534 4.320 0.029 0.000 0.264 1327 K C -0.014 176.517 176.600 -0.116 0.000 0.967 1327 K CA -0.825 55.396 56.287 -0.110 0.000 0.844 1327 K CB 1.719 34.164 32.500 -0.093 0.000 1.099 1327 K HN -0.213 nan 8.250 nan 0.000 0.441 1328 K N 0.890 121.215 120.400 -0.124 0.000 2.485 1328 K HA -0.013 4.325 4.320 0.029 0.000 0.277 1328 K C 1.162 177.689 176.600 -0.120 0.000 0.990 1328 K CA 0.994 57.204 56.287 -0.127 0.000 0.994 1328 K CB 0.485 32.910 32.500 -0.124 0.000 0.906 1328 K HN 0.964 nan 8.250 nan 0.000 0.488 1329 G N 1.470 110.190 108.800 -0.134 0.000 2.347 1329 G HA2 -0.345 3.632 3.960 0.029 0.000 0.247 1329 G HA3 -0.345 3.632 3.960 0.029 0.000 0.247 1329 G C 0.282 175.107 174.900 -0.124 0.000 1.037 1329 G CA 0.557 45.573 45.100 -0.139 0.000 0.622 1329 G HN 0.597 nan 8.290 nan 0.000 0.521 1330 Q N 0.938 120.673 119.800 -0.109 0.000 2.261 1330 Q HA 0.508 4.865 4.340 0.029 0.000 0.252 1330 Q C 0.462 176.407 176.000 -0.092 0.000 0.915 1330 Q CA -0.596 55.152 55.803 -0.092 0.000 0.915 1330 Q CB 0.593 29.283 28.738 -0.080 0.000 1.204 1330 Q HN 0.381 nan 8.270 nan 0.000 0.421 1331 K N 2.156 122.507 120.400 -0.082 0.000 2.401 1331 K HA 0.170 4.507 4.320 0.029 0.000 0.278 1331 K C -0.170 176.393 176.600 -0.061 0.000 1.018 1331 K CA 0.022 56.263 56.287 -0.077 0.000 0.981 1331 K CB 0.419 32.879 32.500 -0.066 0.000 0.933 1331 K HN 0.798 nan 8.250 nan 0.000 0.477 1332 G N 3.258 112.022 108.800 -0.060 0.000 2.441 1332 G HA2 -0.024 3.954 3.960 0.029 0.000 0.243 1332 G HA3 -0.024 3.954 3.960 0.029 0.000 0.243 1332 G C -0.617 174.272 174.900 -0.019 0.000 1.281 1332 G CA -0.385 44.692 45.100 -0.037 0.000 0.854 1332 G HN 0.722 nan 8.290 nan 0.000 0.560 1333 K N 1.687 122.083 120.400 -0.007 0.000 2.447 1333 K HA -0.017 4.321 4.320 0.029 0.000 0.281 1333 K C 0.175 176.787 176.600 0.020 0.000 1.031 1333 K CA -0.385 55.906 56.287 0.006 0.000 1.019 1333 K CB 0.115 32.621 32.500 0.010 0.000 0.918 1333 K HN 0.454 nan 8.250 nan 0.000 0.476 1334 N N 3.198 121.914 118.700 0.027 0.000 2.412 1334 N HA -0.076 4.681 4.740 0.029 0.000 0.254 1334 N C -0.587 174.958 175.510 0.059 0.000 1.232 1334 N CA 0.115 53.194 53.050 0.050 0.000 0.880 1334 N CB 0.478 39.005 38.487 0.065 0.000 1.076 1334 N HN 0.617 nan 8.380 nan 0.000 0.458 1335 D N 1.435 121.879 120.400 0.073 0.000 2.398 1335 D HA 0.224 4.881 4.640 0.029 0.000 0.247 1335 D C -2.151 174.210 176.300 0.100 0.000 1.227 1335 D CA -1.497 52.550 54.000 0.078 0.000 0.980 1335 D CB 0.479 41.323 40.800 0.074 0.000 1.106 1335 D HN 0.251 nan 8.370 nan 0.000 0.493 1336 P HA 0.193 nan 4.420 nan 0.000 0.264 1336 P C 0.214 177.564 177.300 0.083 0.000 1.259 1336 P CA 0.065 63.210 63.100 0.075 0.000 0.841 1336 P CB 0.306 32.047 31.700 0.069 0.000 1.232 1337 N N -0.438 118.335 118.700 0.121 0.000 2.236 1337 N HA 0.131 4.888 4.740 0.029 0.000 0.196 1337 N C 1.202 176.851 175.510 0.231 0.000 1.114 1337 N CA 0.828 53.969 53.050 0.152 0.000 0.859 1337 N CB 0.382 38.986 38.487 0.195 0.000 0.982 1337 N HN 0.105 nan 8.380 nan 0.000 0.493 1338 G N 0.823 109.757 108.800 0.222 0.000 2.157 1338 G HA2 -0.225 3.753 3.960 0.029 0.000 0.239 1338 G HA3 -0.225 3.753 3.960 0.029 0.000 0.239 1338 G C -0.085 175.040 174.900 0.376 0.000 0.982 1338 G CA -0.222 45.040 45.100 0.271 0.000 0.650 1338 G HN 0.206 nan 8.290 nan 0.000 0.527 1339 L N 0.944 122.343 121.223 0.293 0.000 2.399 1339 L HA 0.474 4.831 4.340 0.029 0.000 0.265 1339 L C -1.757 175.173 176.870 0.100 0.000 1.089 1339 L CA -2.382 52.545 54.840 0.145 0.000 0.802 1339 L CB 1.057 43.218 42.059 0.170 0.000 1.180 1339 L HN -0.147 nan 8.230 nan 0.000 0.454 1340 P HA -0.051 nan 4.420 nan 0.000 0.265 1340 P C -0.864 176.487 177.300 0.083 0.000 1.193 1340 P CA -0.132 62.967 63.100 -0.002 0.000 0.765 1340 P CB 0.336 31.957 31.700 -0.130 0.000 0.823 1341 K N 2.596 123.032 120.400 0.061 0.000 2.504 1341 K HA 0.066 4.404 4.320 0.029 0.000 0.278 1341 K C 1.320 177.991 176.600 0.120 0.000 1.025 1341 K CA 1.267 57.590 56.287 0.060 0.000 1.093 1341 K CB -0.788 31.737 32.500 0.042 0.000 0.873 1341 K HN 0.776 nan 8.250 nan 0.000 0.483 1342 G N 4.353 113.164 108.800 0.018 0.000 2.284 1342 G HA2 -0.366 3.612 3.960 0.029 0.000 0.247 1342 G HA3 -0.366 3.612 3.960 0.029 0.000 0.247 1342 G C 0.570 175.378 174.900 -0.154 0.000 1.012 1342 G CA 0.368 45.487 45.100 0.032 0.000 0.618 1342 G HN 0.720 nan 8.290 nan 0.000 0.521 1343 F N 1.853 121.599 119.950 -0.340 0.000 2.065 1343 F HA -0.127 4.417 4.527 0.028 0.000 0.298 1343 F C 2.751 178.429 175.800 -0.205 0.000 1.112 1343 F CA 2.675 60.393 58.000 -0.470 0.000 1.212 1343 F CB -0.911 37.990 39.000 -0.165 0.000 0.975 1343 F HN 0.318 nan 8.300 nan 0.000 0.476 1344 c N 0.407 118.823 118.600 -0.306 0.000 2.413 1344 c HA -0.202 4.385 4.570 0.029 0.000 0.276 1344 c C 2.694 176.763 174.090 -0.034 0.000 1.248 1344 c CA 1.548 57.717 56.329 -0.267 0.000 1.742 1344 c CB -1.812 40.690 42.510 -0.013 0.000 2.017 1344 c HN 0.590 nan 8.230 nan 0.000 0.481 1345 H N 0.430 119.486 119.070 -0.023 0.000 2.321 1345 H HA -0.120 4.453 4.556 0.028 0.000 0.300 1345 H C 2.458 177.820 175.328 0.056 0.000 1.087 1345 H CA 1.274 57.368 56.048 0.077 0.000 1.319 1345 H CB -0.147 29.704 29.762 0.148 0.000 1.379 1345 H HN 0.515 nan 8.280 nan 0.000 0.501 1346 A N 0.739 123.620 122.820 0.103 0.000 1.883 1346 A HA -0.157 4.180 4.320 0.029 0.000 0.217 1346 A C 2.656 180.277 177.584 0.061 0.000 1.186 1346 A CA 1.657 53.750 52.037 0.094 0.000 0.624 1346 A CB -0.906 18.137 19.000 0.072 0.000 0.822 1346 A HN 0.210 nan 8.150 nan 0.000 0.444 1347 V N -0.102 119.746 119.914 -0.110 0.000 2.332 1347 V HA -0.347 3.791 4.120 0.029 0.000 0.248 1347 V C 2.686 178.891 176.094 0.185 0.000 1.055 1347 V CA 2.420 64.680 62.300 -0.068 0.000 1.038 1347 V CB -0.921 30.641 31.823 -0.435 0.000 0.651 1347 V HN 0.672 nan 8.190 nan 0.000 0.450 1348 Q N -0.587 119.335 119.800 0.202 0.000 2.084 1348 Q HA -0.208 4.149 4.340 0.029 0.000 0.202 1348 Q C 2.466 178.665 176.000 0.331 0.000 0.978 1348 Q CA 1.685 57.679 55.803 0.318 0.000 0.844 1348 Q CB -0.224 28.656 28.738 0.237 0.000 0.898 1348 Q HN 0.570 nan 8.270 nan 0.000 0.426 1349 R N -0.156 120.501 120.500 0.261 0.000 2.066 1349 R HA -0.059 4.298 4.340 0.029 0.000 0.232 1349 R C 2.526 178.970 176.300 0.240 0.000 1.131 1349 R CA 1.480 57.732 56.100 0.253 0.000 0.955 1349 R CB -0.186 30.247 30.300 0.223 0.000 0.851 1349 R HN 0.074 nan 8.270 nan 0.000 0.432 1350 S N 0.484 116.315 115.700 0.220 0.000 2.368 1350 S HA -0.150 4.337 4.470 0.029 0.000 0.225 1350 S C 1.522 176.312 174.600 0.316 0.000 1.030 1350 S CA 1.130 59.431 58.200 0.169 0.000 0.999 1350 S CB -0.295 63.027 63.200 0.204 0.000 0.844 1350 S HN 0.245 nan 8.310 nan 0.000 0.459 1351 F N 2.095 122.258 119.950 0.356 0.000 2.095 1351 F HA -0.112 4.433 4.527 0.030 0.000 0.298 1351 F C 1.875 177.875 175.800 0.333 0.000 1.104 1351 F CA 1.230 59.510 58.000 0.467 0.000 1.232 1351 F CB -0.357 38.959 39.000 0.527 0.000 0.987 1351 F HN 0.120 nan 8.300 nan 0.000 0.475 1352 I N 0.040 120.827 120.570 0.362 0.000 2.208 1352 I HA -0.337 3.851 4.170 0.029 0.000 0.245 1352 I C 2.038 178.164 176.117 0.016 0.000 1.097 1352 I CA 1.538 62.933 61.300 0.158 0.000 1.363 1352 I CB -0.620 37.485 38.000 0.176 0.000 1.051 1352 I HN 0.096 nan 8.210 nan 0.000 0.413 1353 D N 0.267 120.701 120.400 0.057 0.000 2.104 1353 D HA -0.216 4.441 4.640 0.029 0.000 0.194 1353 D C 2.121 178.323 176.300 -0.162 0.000 0.994 1353 D CA 1.692 55.677 54.000 -0.026 0.000 0.830 1353 D CB -0.465 40.298 40.800 -0.061 0.000 0.959 1353 D HN 0.389 nan 8.370 nan 0.000 0.452 1354 Y N 1.103 121.345 120.300 -0.096 0.000 2.097 1354 Y HA -0.197 4.371 4.550 0.031 0.000 0.282 1354 Y C 2.547 178.242 175.900 -0.342 0.000 1.152 1354 Y CA 1.388 59.389 58.100 -0.164 0.000 1.136 1354 Y CB -0.175 38.191 38.460 -0.157 0.000 0.975 1354 Y HN -0.106 nan 8.280 nan 0.000 0.498 1355 K N 0.634 120.757 120.400 -0.461 0.000 2.044 1355 K HA -0.276 4.061 4.320 0.029 0.000 0.210 1355 K C 1.476 177.686 176.600 -0.650 0.000 1.049 1355 K CA 2.295 57.941 56.287 -1.069 0.000 0.927 1355 K CB -0.299 31.567 32.500 -1.057 0.000 0.713 1355 K HN 0.345 nan 8.250 nan 0.000 0.443 1356 N N 0.232 118.720 118.700 -0.353 0.000 2.270 1356 N HA -0.088 4.670 4.740 0.029 0.000 0.181 1356 N C 1.658 177.079 175.510 -0.148 0.000 1.016 1356 N CA 1.184 54.096 53.050 -0.230 0.000 0.870 1356 N CB -0.040 38.352 38.487 -0.160 0.000 0.979 1356 N HN 0.254 nan 8.380 nan 0.000 0.431 1357 M N 0.454 119.986 119.600 -0.113 0.000 2.086 1357 M HA -0.146 4.352 4.480 0.029 0.000 0.261 1357 M C 1.620 177.906 176.300 -0.024 0.000 1.067 1357 M CA 1.597 56.867 55.300 -0.050 0.000 1.116 1357 M CB -0.149 32.437 32.600 -0.023 0.000 1.348 1357 M HN 0.116 nan 8.290 nan 0.000 0.407 1358 I N 0.778 121.330 120.570 -0.030 0.000 2.163 1358 I HA -0.322 3.866 4.170 0.029 0.000 0.243 1358 I C 2.042 178.181 176.117 0.036 0.000 1.085 1358 I CA 1.050 62.389 61.300 0.064 0.000 1.347 1358 I CB -0.452 37.639 38.000 0.152 0.000 1.044 1358 I HN 0.304 nan 8.210 nan 0.000 0.408 1359 L N 0.616 121.787 121.223 -0.087 0.000 2.362 1359 L HA 0.021 4.379 4.340 0.029 0.000 0.219 1359 L C 1.740 178.593 176.870 -0.029 0.000 1.134 1359 L CA 1.352 56.158 54.840 -0.058 0.000 0.807 1359 L CB -1.358 40.608 42.059 -0.154 0.000 0.927 1359 L HN 0.468 nan 8.230 nan 0.000 0.447 1360 G N -0.992 107.788 108.800 -0.034 0.000 2.160 1360 G HA2 -0.325 3.653 3.960 0.029 0.000 0.251 1360 G HA3 -0.325 3.653 3.960 0.029 0.000 0.251 1360 G C 0.852 175.730 174.900 -0.036 0.000 1.008 1360 G CA 0.710 45.796 45.100 -0.024 0.000 0.724 1360 G HN 0.407 nan 8.290 nan 0.000 0.514 1361 T N -2.266 112.251 114.554 -0.060 0.000 3.085 1361 T HA 0.566 4.933 4.350 0.029 0.000 0.264 1361 T C 1.576 176.243 174.700 -0.056 0.000 1.019 1361 T CA 0.996 63.056 62.100 -0.067 0.000 0.910 1361 T CB 0.352 69.162 68.868 -0.097 0.000 1.059 1361 T HN 1.047 nan 8.240 nan 0.000 0.542 1362 S N 0.948 116.626 115.700 -0.036 0.000 2.298 1362 S HA 0.600 5.087 4.470 0.029 0.000 0.245 1362 S C 0.363 174.982 174.600 0.032 0.000 1.230 1362 S CA -0.690 57.508 58.200 -0.003 0.000 1.009 1362 S CB -0.170 63.035 63.200 0.007 0.000 1.019 1362 S HN 0.150 nan 8.310 nan 0.000 0.459 1363 V N 2.248 122.153 119.914 -0.016 0.000 2.617 1363 V HA 0.323 4.460 4.120 0.029 0.000 0.298 1363 V C 0.289 176.377 176.094 -0.009 0.000 1.048 1363 V CA -0.659 61.618 62.300 -0.039 0.000 0.964 1363 V CB 1.128 32.907 31.823 -0.073 0.000 1.004 1363 V HN 0.975 nan 8.190 nan 0.000 0.466 1364 N N 2.923 121.604 118.700 -0.030 0.000 2.455 1364 N HA 0.096 4.854 4.740 0.029 0.000 0.258 1364 N C 0.678 176.143 175.510 -0.075 0.000 1.158 1364 N CA -0.170 52.857 53.050 -0.038 0.000 0.893 1364 N CB 0.265 38.735 38.487 -0.029 0.000 1.173 1364 N HN 0.563 nan 8.380 nan 0.000 0.503 1365 I N -0.572 119.921 120.570 -0.129 0.000 2.500 1365 I HA 0.069 4.257 4.170 0.029 0.000 0.252 1365 I C -0.455 175.447 176.117 -0.358 0.000 1.142 1365 I CA 0.552 61.691 61.300 -0.269 0.000 1.451 1365 I CB 0.023 37.788 38.000 -0.391 0.000 1.093 1365 I HN 0.165 nan 8.210 nan 0.000 0.430 1366 Y N 0.666 120.890 120.300 -0.126 0.000 2.367 1366 Y HA 0.242 4.789 4.550 -0.005 0.000 0.342 1366 Y C 1.436 177.229 175.900 -0.178 0.000 0.979 1366 Y CA -0.380 57.622 58.100 -0.163 0.000 1.161 1366 Y CB 1.002 39.242 38.460 -0.366 0.000 1.155 1366 Y HN -0.009 nan 8.280 nan 0.000 0.503 1367 E N 1.645 121.880 120.200 0.058 0.000 2.118 1367 E HA -0.254 4.113 4.350 0.029 0.000 0.195 1367 E C 2.089 178.705 176.600 0.027 0.000 0.992 1367 E CA 1.799 58.225 56.400 0.043 0.000 0.804 1367 E CB -0.084 29.662 29.700 0.076 0.000 0.741 1367 E HN 0.810 nan 8.360 nan 0.000 0.458 1368 H N -0.173 118.842 119.070 -0.092 0.000 2.357 1368 H HA -0.072 4.503 4.556 0.031 0.000 0.301 1368 H C 1.873 176.952 175.328 -0.414 0.000 1.082 1368 H CA 1.332 57.155 56.048 -0.374 0.000 1.342 1368 H CB -0.264 28.944 29.762 -0.923 0.000 1.389 1368 H HN 0.156 nan 8.280 nan 0.000 0.511 1369 I N 1.776 121.718 120.570 -1.047 0.000 2.315 1369 I HA -0.104 4.083 4.170 0.029 0.000 0.248 1369 I C 2.995 178.979 176.117 -0.222 0.000 1.117 1369 I CA 1.143 62.069 61.300 -0.623 0.000 1.404 1369 I CB -1.585 36.093 38.000 -0.537 0.000 1.071 1369 I HN 0.412 nan 8.210 nan 0.000 0.419 1370 G N 1.168 109.881 108.800 -0.144 0.000 2.469 1370 G HA2 -0.277 3.701 3.960 0.029 0.000 0.219 1370 G HA3 -0.277 3.701 3.960 0.029 0.000 0.219 1370 G C 1.818 176.714 174.900 -0.007 0.000 1.150 1370 G CA 0.592 45.663 45.100 -0.048 0.000 0.763 1370 G HN 0.351 nan 8.290 nan 0.000 0.561 1371 K N -0.383 120.029 120.400 0.020 0.000 2.148 1371 K HA 0.114 4.451 4.320 0.029 0.000 0.204 1371 K C 2.497 179.165 176.600 0.113 0.000 1.050 1371 K CA 0.475 56.822 56.287 0.101 0.000 0.942 1371 K CB -0.182 32.448 32.500 0.216 0.000 0.724 1371 K HN 0.298 nan 8.250 nan 0.000 0.446 1372 L N 0.996 122.267 121.223 0.080 0.000 2.007 1372 L HA -0.205 4.152 4.340 0.029 0.000 0.205 1372 L C 2.532 179.435 176.870 0.055 0.000 1.073 1372 L CA 1.219 56.117 54.840 0.096 0.000 0.744 1372 L CB -0.473 41.626 42.059 0.066 0.000 0.898 1372 L HN 0.222 nan 8.230 nan 0.000 0.435 1373 Q N -0.307 119.504 119.800 0.017 0.000 2.156 1373 Q HA -0.321 4.036 4.340 0.029 0.000 0.211 1373 Q C 2.022 178.034 176.000 0.021 0.000 0.995 1373 Q CA 2.087 57.899 55.803 0.016 0.000 0.877 1373 Q CB -0.220 28.515 28.738 -0.004 0.000 0.920 1373 Q HN 0.406 nan 8.270 nan 0.000 0.416 1374 E N 0.584 120.799 120.200 0.024 0.000 2.122 1374 E HA -0.107 4.261 4.350 0.029 0.000 0.190 1374 E C 1.451 178.065 176.600 0.023 0.000 0.977 1374 E CA 0.750 57.163 56.400 0.022 0.000 0.820 1374 E CB 0.094 29.810 29.700 0.026 0.000 0.770 1374 E HN 0.218 nan 8.360 nan 0.000 0.462 1375 D N -0.129 120.297 120.400 0.043 0.000 2.117 1375 D HA -0.102 4.556 4.640 0.029 0.000 0.198 1375 D C 1.960 178.263 176.300 0.006 0.000 0.982 1375 D CA 0.811 54.833 54.000 0.038 0.000 0.828 1375 D CB -0.020 40.826 40.800 0.076 0.000 0.967 1375 D HN 0.264 nan 8.370 nan 0.000 0.464 1376 I N 1.135 121.713 120.570 0.012 0.000 2.142 1376 I HA -0.271 3.916 4.170 0.029 0.000 0.240 1376 I C 2.533 178.597 176.117 -0.089 0.000 1.078 1376 I CA 1.090 62.373 61.300 -0.029 0.000 1.343 1376 I CB -0.214 37.807 38.000 0.034 0.000 1.046 1376 I HN -0.061 nan 8.210 nan 0.000 0.405 1377 K N 1.240 121.615 120.400 -0.042 0.000 2.089 1377 K HA -0.309 4.028 4.320 0.029 0.000 0.210 1377 K C 2.191 178.749 176.600 -0.069 0.000 1.048 1377 K CA 2.000 58.259 56.287 -0.047 0.000 0.926 1377 K CB -0.044 32.447 32.500 -0.014 0.000 0.714 1377 K HN -0.013 nan 8.250 nan 0.000 0.448 1378 K N 0.822 121.189 120.400 -0.054 0.000 2.057 1378 K HA -0.007 4.331 4.320 0.029 0.000 0.206 1378 K C 1.887 178.437 176.600 -0.082 0.000 1.050 1378 K CA 1.206 57.462 56.287 -0.052 0.000 0.935 1378 K CB -0.087 32.397 32.500 -0.028 0.000 0.715 1378 K HN 0.213 nan 8.250 nan 0.000 0.439 1379 I N 0.526 121.030 120.570 -0.110 0.000 2.226 1379 I HA -0.270 3.918 4.170 0.029 0.000 0.245 1379 I C 1.602 177.582 176.117 -0.229 0.000 1.100 1379 I CA 0.671 61.881 61.300 -0.149 0.000 1.374 1379 I CB -0.267 37.637 38.000 -0.160 0.000 1.057 1379 I HN 0.123 nan 8.210 nan 0.000 0.413 1380 I N 0.664 121.049 120.570 -0.309 0.000 2.202 1380 I HA -0.214 3.973 4.170 0.029 0.000 0.242 1380 I C 2.467 178.468 176.117 -0.193 0.000 1.091 1380 I CA 1.468 62.537 61.300 -0.385 0.000 1.368 1380 I CB -1.428 36.317 38.000 -0.425 0.000 1.058 1380 I HN 0.307 nan 8.210 nan 0.000 0.410 1381 E N 1.292 121.419 120.200 -0.122 0.000 2.049 1381 E HA -0.268 4.100 4.350 0.029 0.000 0.198 1381 E C 1.943 178.508 176.600 -0.058 0.000 1.007 1381 E CA 1.889 58.249 56.400 -0.067 0.000 0.809 1381 E CB -0.222 29.450 29.700 -0.047 0.000 0.749 1381 E HN 0.601 nan 8.360 nan 0.000 0.450 1382 K N -0.318 120.043 120.400 -0.065 0.000 2.487 1382 K HA 0.071 4.408 4.320 0.029 0.000 0.192 1382 K C 1.546 178.116 176.600 -0.049 0.000 1.027 1382 K CA 0.985 57.243 56.287 -0.047 0.000 1.054 1382 K CB 0.562 33.038 32.500 -0.039 0.000 0.824 1382 K HN 0.064 nan 8.250 nan 0.000 0.510 1383 G N 1.288 110.042 108.800 -0.076 0.000 3.159 1383 G HA2 0.034 4.011 3.960 0.029 0.000 0.232 1383 G HA3 0.034 4.011 3.960 0.029 0.000 0.232 1383 G C 0.084 174.959 174.900 -0.042 0.000 1.116 1383 G CA 0.245 45.305 45.100 -0.067 0.000 0.767 1383 G HN 0.421 nan 8.290 nan 0.000 0.547 1384 T N -1.113 113.418 114.554 -0.038 0.000 2.906 1384 T HA 0.675 5.043 4.350 0.029 0.000 0.295 1384 T C -3.129 171.576 174.700 0.008 0.000 1.075 1384 T CA -1.849 60.252 62.100 0.002 0.000 1.005 1384 T CB 2.655 71.532 68.868 0.015 0.000 1.136 1384 T HN -0.103 nan 8.240 nan 0.000 0.498 1385 P HA 0.163 nan 4.420 nan 0.000 0.271 1385 P C -0.576 176.734 177.300 0.018 0.000 1.216 1385 P CA -0.334 62.778 63.100 0.019 0.000 0.771 1385 P CB 0.599 32.314 31.700 0.025 0.000 0.864 1386 Q N 1.712 121.519 119.800 0.012 0.000 2.352 1386 Q HA 0.108 4.465 4.340 0.029 0.000 0.260 1386 Q C 0.069 176.078 176.000 0.014 0.000 0.976 1386 Q CA -0.094 55.715 55.803 0.010 0.000 0.881 1386 Q CB 0.601 29.343 28.738 0.005 0.000 1.235 1386 Q HN 0.513 nan 8.270 nan 0.000 0.419 1398 T N -0.351 114.216 114.554 0.021 0.000 3.044 1398 T HA 0.236 4.603 4.350 0.029 0.000 0.255 1398 T C 1.154 175.885 174.700 0.051 0.000 1.073 1398 T CA 0.770 62.888 62.100 0.030 0.000 1.125 1398 T CB -0.337 68.542 68.868 0.017 0.000 0.908 1398 T HN 0.571 nan 8.240 nan 0.000 0.480 1399 E N 1.517 121.744 120.200 0.046 0.000 2.150 1399 E HA -0.059 4.309 4.350 0.029 0.000 0.193 1399 E C 2.011 178.662 176.600 0.085 0.000 0.985 1399 E CA 0.711 57.147 56.400 0.059 0.000 0.814 1399 E CB -0.168 29.557 29.700 0.043 0.000 0.752 1399 E HN 0.347 nan 8.360 nan 0.000 0.466 1400 N N 0.244 118.991 118.700 0.078 0.000 2.166 1400 N HA -0.120 4.637 4.740 0.029 0.000 0.186 1400 N C 1.742 177.350 175.510 0.163 0.000 1.019 1400 N CA 0.737 53.848 53.050 0.101 0.000 0.856 1400 N CB -0.067 38.456 38.487 0.061 0.000 0.993 1400 N HN -0.028 nan 8.380 nan 0.000 0.426 1401 V N 1.017 121.016 119.914 0.142 0.000 2.407 1401 V HA -0.198 3.940 4.120 0.029 0.000 0.248 1401 V C 2.137 178.426 176.094 0.325 0.000 1.055 1401 V CA 1.522 63.957 62.300 0.225 0.000 1.049 1401 V CB -0.748 31.159 31.823 0.139 0.000 0.662 1401 V HN 0.371 nan 8.190 nan 0.000 0.455 1402 N N 1.072 119.905 118.700 0.223 0.000 2.069 1402 N HA -0.178 4.580 4.740 0.029 0.000 0.191 1402 N C 1.772 177.446 175.510 0.273 0.000 1.031 1402 N CA 2.035 55.224 53.050 0.232 0.000 0.852 1402 N CB -0.402 38.170 38.487 0.142 0.000 1.018 1402 N HN 0.419 nan 8.380 nan 0.000 0.423 1403 A N -0.793 122.159 122.820 0.220 0.000 1.902 1403 A HA -0.121 4.217 4.320 0.029 0.000 0.217 1403 A C 2.191 179.905 177.584 0.217 0.000 1.181 1403 A CA 1.472 53.618 52.037 0.183 0.000 0.623 1403 A CB -1.409 17.680 19.000 0.147 0.000 0.818 1403 A HN 0.656 nan 8.150 nan 0.000 0.443 1404 W N -0.171 121.191 121.300 0.102 0.000 2.355 1404 W HA -0.185 4.491 4.660 0.027 0.000 0.309 1404 W C 2.227 178.810 176.519 0.108 0.000 1.206 1404 W CA 1.808 59.208 57.345 0.090 0.000 1.284 1404 W CB -0.499 29.018 29.460 0.095 0.000 1.145 1404 W HN 0.537 nan 8.180 nan 0.000 0.502 1405 W N 2.089 123.427 121.300 0.063 0.000 2.318 1405 W HA -0.281 4.397 4.660 0.031 0.000 0.313 1405 W C 1.790 178.233 176.519 -0.127 0.000 1.221 1405 W CA 2.306 59.583 57.345 -0.114 0.000 1.266 1405 W CB -0.638 28.849 29.460 0.046 0.000 1.150 1405 W HN -0.072 nan 8.180 nan 0.000 0.496 1406 K N -0.179 120.140 120.400 -0.136 0.000 2.103 1406 K HA -0.143 4.194 4.320 0.029 0.000 0.207 1406 K C 2.308 178.726 176.600 -0.303 0.000 1.048 1406 K CA 1.619 57.778 56.287 -0.213 0.000 0.930 1406 K CB -0.902 31.606 32.500 0.013 0.000 0.716 1406 K HN 0.280 nan 8.250 nan 0.000 0.444 1407 G N 1.659 110.303 108.800 -0.259 0.000 2.443 1407 G HA2 -0.173 3.804 3.960 0.029 0.000 0.219 1407 G HA3 -0.173 3.804 3.960 0.029 0.000 0.219 1407 G C 1.444 176.123 174.900 -0.367 0.000 1.131 1407 G CA 0.804 45.753 45.100 -0.252 0.000 0.775 1407 G HN 0.454 nan 8.290 nan 0.000 0.547 1408 I N -2.942 117.276 120.570 -0.587 0.000 4.018 1408 I HA 0.414 4.601 4.170 0.029 0.000 0.337 1408 I C 1.830 177.591 176.117 -0.593 0.000 1.327 1408 I CA 0.281 61.231 61.300 -0.583 0.000 1.100 1408 I CB 0.386 37.924 38.000 -0.770 0.000 1.025 1408 I HN 0.102 nan 8.210 nan 0.000 0.396 1409 E N 2.068 121.790 120.200 -0.796 0.000 2.085 1409 E HA -0.239 4.129 4.350 0.029 0.000 0.194 1409 E C 1.979 178.444 176.600 -0.225 0.000 0.994 1409 E CA 1.427 57.339 56.400 -0.813 0.000 0.801 1409 E CB 0.108 29.319 29.700 -0.815 0.000 0.743 1409 E HN 0.407 nan 8.360 nan 0.000 0.453 1410 R N 0.505 120.900 120.500 -0.174 0.000 2.081 1410 R HA -0.142 4.215 4.340 0.029 0.000 0.235 1410 R C 2.264 178.574 176.300 0.017 0.000 1.131 1410 R CA 1.471 57.552 56.100 -0.032 0.000 0.960 1410 R CB -0.733 29.538 30.300 -0.050 0.000 0.856 1410 R HN 0.432 nan 8.270 nan 0.000 0.436 1411 E N 0.104 120.270 120.200 -0.058 0.000 2.077 1411 E HA -0.151 4.216 4.350 0.029 0.000 0.193 1411 E C 1.792 178.405 176.600 0.022 0.000 0.989 1411 E CA 1.027 57.406 56.400 -0.034 0.000 0.800 1411 E CB 0.135 29.785 29.700 -0.083 0.000 0.746 1411 E HN 0.051 nan 8.360 nan 0.000 0.452 1412 M N -0.161 119.463 119.600 0.040 0.000 2.132 1412 M HA -0.163 4.335 4.480 0.029 0.000 0.263 1412 M C 2.152 178.694 176.300 0.404 0.000 1.065 1412 M CA 1.195 56.619 55.300 0.208 0.000 1.122 1412 M CB -1.493 31.233 32.600 0.209 0.000 1.365 1412 M HN 0.430 nan 8.290 nan 0.000 0.411 1413 W N 1.851 123.223 121.300 0.120 0.000 2.363 1413 W HA -0.228 4.448 4.660 0.028 0.000 0.296 1413 W C 1.034 177.509 176.519 -0.072 0.000 1.212 1413 W CA 1.342 58.586 57.345 -0.168 0.000 1.260 1413 W CB -0.177 29.083 29.460 -0.334 0.000 1.131 1413 W HN 0.263 nan 8.180 nan 0.000 0.530 1414 D N 0.480 120.887 120.400 0.013 0.000 2.221 1414 D HA -0.144 4.514 4.640 0.029 0.000 0.204 1414 D C 2.309 178.561 176.300 -0.081 0.000 0.982 1414 D CA 1.665 55.630 54.000 -0.059 0.000 0.857 1414 D CB -0.591 40.214 40.800 0.009 0.000 0.934 1414 D HN 0.156 nan 8.370 nan 0.000 0.475 1415 A N 0.261 123.065 122.820 -0.026 0.000 1.902 1415 A HA -0.137 4.200 4.320 0.029 0.000 0.217 1415 A C 2.491 180.024 177.584 -0.086 0.000 1.181 1415 A CA 1.130 53.194 52.037 0.045 0.000 0.623 1415 A CB -0.702 18.356 19.000 0.096 0.000 0.818 1415 A HN 0.148 nan 8.150 nan 0.000 0.443 1416 V N 0.308 120.056 119.914 -0.277 0.000 2.287 1416 V HA -0.289 3.849 4.120 0.029 0.000 0.248 1416 V C 2.673 178.480 176.094 -0.480 0.000 1.053 1416 V CA 2.279 64.290 62.300 -0.482 0.000 1.027 1416 V CB -0.829 30.416 31.823 -0.964 0.000 0.646 1416 V HN 0.526 nan 8.190 nan 0.000 0.447 1417 R N -0.925 119.252 120.500 -0.540 0.000 2.096 1417 R HA -0.192 4.165 4.340 0.029 0.000 0.235 1417 R C 2.409 178.614 176.300 -0.158 0.000 1.127 1417 R CA 1.710 57.613 56.100 -0.329 0.000 0.968 1417 R CB -1.069 29.074 30.300 -0.261 0.000 0.861 1417 R HN 0.577 nan 8.270 nan 0.000 0.440 1418 c N 0.717 119.255 118.600 -0.104 0.000 2.432 1418 c HA -0.058 4.530 4.570 0.029 0.000 0.277 1418 c C 2.978 177.049 174.090 -0.032 0.000 1.249 1418 c CA 0.991 57.321 56.329 0.002 0.000 1.725 1418 c CB -0.972 41.612 42.510 0.123 0.000 2.028 1418 c HN 0.578 nan 8.230 nan 0.000 0.477 1419 A N 0.334 123.011 122.820 -0.239 0.000 1.908 1419 A HA -0.137 4.200 4.320 0.029 0.000 0.218 1419 A C 2.053 179.495 177.584 -0.237 0.000 1.181 1419 A CA 2.135 53.905 52.037 -0.445 0.000 0.627 1419 A CB -0.747 17.869 19.000 -0.641 0.000 0.818 1419 A HN 0.677 nan 8.150 nan 0.000 0.445 1420 I N -0.484 119.983 120.570 -0.173 0.000 2.226 1420 I HA -0.225 3.963 4.170 0.029 0.000 0.245 1420 I C 2.532 178.571 176.117 -0.130 0.000 1.100 1420 I CA 1.710 62.922 61.300 -0.146 0.000 1.374 1420 I CB -0.619 37.349 38.000 -0.053 0.000 1.057 1420 I HN 0.249 nan 8.210 nan 0.000 0.413 1421 T N 0.597 115.117 114.554 -0.056 0.000 2.759 1421 T HA -0.201 4.166 4.350 0.029 0.000 0.269 1421 T C 1.772 176.462 174.700 -0.016 0.000 1.042 1421 T CA 1.285 63.386 62.100 0.003 0.000 1.140 1421 T CB -0.202 68.674 68.868 0.014 0.000 0.864 1421 T HN 0.338 nan 8.240 nan 0.000 0.455 1422 K N 0.513 120.878 120.400 -0.059 0.000 2.442 1422 K HA 0.142 4.480 4.320 0.029 0.000 0.198 1422 K C 1.904 178.420 176.600 -0.140 0.000 1.042 1422 K CA 0.534 56.785 56.287 -0.060 0.000 0.958 1422 K CB -0.215 32.271 32.500 -0.024 0.000 0.766 1422 K HN 0.387 nan 8.250 nan 0.000 0.474 1423 I N 1.273 121.686 120.570 -0.262 0.000 2.493 1423 I HA -0.261 3.926 4.170 0.029 0.000 0.254 1423 I C 1.211 177.254 176.117 -0.123 0.000 1.160 1423 I CA 1.058 62.094 61.300 -0.440 0.000 1.445 1423 I CB -0.401 37.064 38.000 -0.892 0.000 1.086 1423 I HN 0.222 nan 8.210 nan 0.000 0.433 1424 N N 1.130 119.874 118.700 0.073 0.000 2.192 1424 N HA -0.214 4.544 4.740 0.029 0.000 0.188 1424 N C 1.431 176.979 175.510 0.064 0.000 1.013 1424 N CA 1.069 54.211 53.050 0.153 0.000 0.863 1424 N CB -0.117 38.438 38.487 0.113 0.000 0.990 1424 N HN 0.298 nan 8.380 nan 0.000 0.430 1425 K N 0.460 120.869 120.400 0.014 0.000 2.555 1425 K HA -0.024 4.313 4.320 0.029 0.000 0.193 1425 K C 1.114 177.720 176.600 0.010 0.000 1.032 1425 K CA 0.667 56.959 56.287 0.009 0.000 1.004 1425 K CB 0.203 32.702 32.500 -0.001 0.000 0.804 1425 K HN 0.346 nan 8.250 nan 0.000 0.496 1426 K N -1.988 118.419 120.400 0.012 0.000 2.613 1426 K HA 0.084 4.422 4.320 0.029 0.000 0.209 1426 K C -0.434 176.208 176.600 0.071 0.000 1.556 1426 K CA -0.328 55.975 56.287 0.027 0.000 1.017 1426 K CB 0.417 32.918 32.500 0.002 0.000 1.291 1426 K HN -0.130 nan 8.250 nan 0.000 0.629 1427 N N 0.769 119.529 118.700 0.101 0.000 2.260 1427 N HA 0.256 5.014 4.740 0.029 0.000 0.293 1427 N C -1.262 174.370 175.510 0.204 0.000 1.058 1427 N CA -0.344 52.821 53.050 0.190 0.000 0.824 1427 N CB 1.930 40.575 38.487 0.263 0.000 1.551 1427 N HN 0.083 nan 8.380 nan 0.000 0.475 1428 N N 2.178 120.964 118.700 0.144 0.000 2.351 1428 N HA 0.179 4.937 4.740 0.029 0.000 0.254 1428 N C -0.172 175.361 175.510 0.037 0.000 1.241 1428 N CA -0.157 52.934 53.050 0.067 0.000 0.883 1428 N CB 0.288 38.797 38.487 0.038 0.000 1.202 1428 N HN 0.486 nan 8.380 nan 0.000 0.512 1429 N N -0.496 118.255 118.700 0.085 0.000 2.424 1429 N HA 0.023 4.781 4.740 0.029 0.000 0.178 1429 N C 0.426 175.896 175.510 -0.067 0.000 1.060 1429 N CA 0.385 53.466 53.050 0.053 0.000 0.901 1429 N CB 0.766 39.341 38.487 0.148 0.000 0.979 1429 N HN 0.104 nan 8.380 nan 0.000 0.451 1430 S N -1.059 114.475 115.700 -0.277 0.000 2.755 1430 S HA 0.505 4.992 4.470 0.029 0.000 0.286 1430 S C -2.026 172.160 174.600 -0.691 0.000 1.207 1430 S CA -0.683 57.236 58.200 -0.469 0.000 0.892 1430 S CB 0.243 63.130 63.200 -0.521 0.000 1.240 1430 S HN -0.156 nan 8.310 nan 0.000 0.525 1431 I N 2.365 122.563 120.570 -0.621 0.000 2.441 1431 I HA 0.480 4.668 4.170 0.029 0.000 0.295 1431 I C -1.244 174.517 176.117 -0.593 0.000 0.994 1431 I CA -0.438 60.562 61.300 -0.500 0.000 1.144 1431 I CB 0.688 38.561 38.000 -0.211 0.000 1.314 1431 I HN 0.487 nan 8.210 nan 0.000 0.445 1432 F N 4.809 124.754 119.950 -0.008 0.000 2.402 1432 F HA 0.313 4.859 4.527 0.031 0.000 0.355 1432 F C 1.201 176.997 175.800 -0.007 0.000 1.123 1432 F CA -0.801 57.195 58.000 -0.006 0.000 1.021 1432 F CB 0.820 39.805 39.000 -0.025 0.000 1.160 1432 F HN 0.500 nan 8.300 nan 0.000 0.451 1433 N N 0.902 119.696 118.700 0.156 0.000 2.373 1433 N HA 0.188 4.946 4.740 0.029 0.000 0.181 1433 N C 1.384 176.944 175.510 0.084 0.000 1.082 1433 N CA 0.710 53.815 53.050 0.091 0.000 0.885 1433 N CB 0.451 38.974 38.487 0.060 0.000 0.977 1433 N HN 0.812 nan 8.380 nan 0.000 0.462 1434 G N -0.182 108.681 108.800 0.105 0.000 2.195 1434 G HA2 -0.217 3.761 3.960 0.029 0.000 0.224 1434 G HA3 -0.217 3.761 3.960 0.029 0.000 0.224 1434 G C 0.154 175.083 174.900 0.048 0.000 0.990 1434 G CA 0.282 45.408 45.100 0.043 0.000 0.639 1434 G HN 0.393 nan 8.290 nan 0.000 0.514 1435 D N 0.363 120.823 120.400 0.100 0.000 2.363 1435 D HA 0.240 4.897 4.640 0.029 0.000 0.214 1435 D C 1.822 178.216 176.300 0.156 0.000 1.093 1435 D CA 0.299 54.379 54.000 0.134 0.000 0.837 1435 D CB 0.250 41.120 40.800 0.116 0.000 0.948 1435 D HN 0.444 nan 8.370 nan 0.000 0.507 1436 E N -0.213 120.084 120.200 0.162 0.000 2.153 1436 E HA -0.090 4.277 4.350 0.029 0.000 0.194 1436 E C 1.223 177.929 176.600 0.176 0.000 0.988 1436 E CA 0.748 57.257 56.400 0.183 0.000 0.811 1436 E CB -0.080 29.764 29.700 0.241 0.000 0.746 1436 E HN 0.200 nan 8.360 nan 0.000 0.466 1437 c N 0.325 119.031 118.600 0.176 0.000 2.614 1437 c HA 0.617 5.204 4.570 0.029 0.000 0.299 1437 c C 0.811 175.092 174.090 0.318 0.000 1.293 1437 c CA 0.057 56.503 56.329 0.196 0.000 1.713 1437 c CB -1.309 41.257 42.510 0.093 0.000 1.890 1437 c HN 0.456 nan 8.230 nan 0.000 0.602 1438 G N 0.495 109.461 108.800 0.276 0.000 2.742 1438 G HA2 0.019 3.997 3.960 0.029 0.000 0.686 1438 G HA3 0.019 3.997 3.960 0.029 0.000 0.686 1438 G C 0.171 175.266 174.900 0.326 0.000 1.220 1438 G CA -0.172 45.063 45.100 0.226 0.000 0.783 1438 G HN 0.702 nan 8.290 nan 0.000 0.646 1439 V N -1.366 118.650 119.914 0.170 0.000 2.515 1439 V HA 0.316 4.453 4.120 0.029 0.000 0.250 1439 V C 1.229 177.404 176.094 0.136 0.000 1.058 1439 V CA 2.216 64.627 62.300 0.184 0.000 1.064 1439 V CB -0.329 31.543 31.823 0.083 0.000 0.675 1439 V HN 1.179 nan 8.190 nan 0.000 0.461 1440 S N 1.157 116.750 115.700 -0.177 0.000 2.566 1440 S HA 0.638 5.125 4.470 0.029 0.000 0.298 1440 S C -2.701 171.164 174.600 -1.226 0.000 1.083 1440 S CA -0.916 56.949 58.200 -0.559 0.000 0.978 1440 S CB 2.105 65.129 63.200 -0.292 0.000 1.073 1440 S HN 0.379 nan 8.310 nan 0.000 0.491 1441 P HA 0.256 nan 4.420 nan 0.000 0.271 1441 P C -2.777 174.104 177.300 -0.699 0.000 1.233 1441 P CA -1.204 60.891 63.100 -1.676 0.000 0.789 1441 P CB -1.074 30.047 31.700 -0.966 0.000 0.951 1442 P HA 0.275 nan 4.420 nan 0.000 0.269 1442 P C -0.053 177.227 177.300 -0.033 0.000 1.209 1442 P CA 0.564 63.583 63.100 -0.134 0.000 0.776 1442 P CB 0.332 32.038 31.700 0.010 0.000 0.876 1449 Q N 1.802 121.451 119.800 -0.252 0.000 2.135 1449 Q HA -0.174 4.183 4.340 0.029 0.000 0.204 1449 Q C 1.545 177.270 176.000 -0.458 0.000 0.981 1449 Q CA 2.195 57.768 55.803 -0.383 0.000 0.856 1449 Q CB 0.227 28.667 28.738 -0.497 0.000 0.902 1449 Q HN 0.532 nan 8.270 nan 0.000 0.425 1450 S N -0.952 114.466 115.700 -0.470 0.000 2.382 1450 S HA -0.117 4.371 4.470 0.029 0.000 0.228 1450 S C 1.934 176.607 174.600 0.121 0.000 1.027 1450 S CA 1.328 59.427 58.200 -0.168 0.000 0.991 1450 S CB -0.628 62.426 63.200 -0.245 0.000 0.823 1450 S HN 0.252 nan 8.310 nan 0.000 0.469 1451 V N 1.762 121.736 119.914 0.101 0.000 2.295 1451 V HA -0.131 4.006 4.120 0.029 0.000 0.246 1451 V C 3.020 179.217 176.094 0.172 0.000 1.049 1451 V CA 1.968 64.356 62.300 0.146 0.000 1.024 1451 V CB -1.326 30.532 31.823 0.059 0.000 0.648 1451 V HN 0.682 nan 8.190 nan 0.000 0.447 1452 S N -1.219 114.570 115.700 0.149 0.000 2.359 1452 S HA -0.230 4.257 4.470 0.029 0.000 0.224 1452 S C 1.710 176.588 174.600 0.462 0.000 1.035 1452 S CA 1.896 60.240 58.200 0.240 0.000 1.018 1452 S CB -0.396 62.919 63.200 0.191 0.000 0.876 1452 S HN 0.655 nan 8.310 nan 0.000 0.448 1453 W N 0.905 122.375 121.300 0.284 0.000 2.358 1453 W HA 0.031 4.712 4.660 0.036 0.000 0.303 1453 W C 2.194 179.029 176.519 0.526 0.000 1.208 1453 W CA 0.083 57.672 57.345 0.407 0.000 1.274 1453 W CB -1.611 28.081 29.460 0.387 0.000 1.138 1453 W HN 0.380 nan 8.180 nan 0.000 0.515 1454 F N 1.485 121.678 119.950 0.405 0.000 2.134 1454 F HA -0.152 4.392 4.527 0.029 0.000 0.299 1454 F C 2.044 177.990 175.800 0.244 0.000 1.097 1454 F CA 1.543 59.656 58.000 0.188 0.000 1.264 1454 F CB -0.745 38.237 39.000 -0.031 0.000 1.001 1454 F HN -0.145 nan 8.300 nan 0.000 0.479 1455 K N 0.048 120.594 120.400 0.245 0.000 2.063 1455 K HA -0.236 4.101 4.320 0.029 0.000 0.208 1455 K C 2.124 178.883 176.600 0.264 0.000 1.048 1455 K CA 1.753 58.172 56.287 0.221 0.000 0.928 1455 K CB -0.329 32.325 32.500 0.257 0.000 0.713 1455 K HN 0.349 nan 8.250 nan 0.000 0.442 1456 E N -0.020 120.402 120.200 0.369 0.000 2.051 1456 E HA -0.235 4.132 4.350 0.029 0.000 0.192 1456 E C 1.813 178.673 176.600 0.433 0.000 0.991 1456 E CA 1.256 57.883 56.400 0.379 0.000 0.799 1456 E CB -0.168 29.844 29.700 0.520 0.000 0.748 1456 E HN 0.399 nan 8.360 nan 0.000 0.449 1457 W N 0.936 122.394 121.300 0.264 0.000 2.318 1457 W HA -0.180 4.494 4.660 0.025 0.000 0.313 1457 W C 2.061 178.596 176.519 0.026 0.000 1.221 1457 W CA 2.485 59.685 57.345 -0.242 0.000 1.266 1457 W CB -0.693 28.412 29.460 -0.591 0.000 1.150 1457 W HN 0.169 nan 8.180 nan 0.000 0.496 1458 G N -0.508 108.492 108.800 0.333 0.000 2.404 1458 G HA2 -0.319 3.658 3.960 0.029 0.000 0.215 1458 G HA3 -0.319 3.658 3.960 0.029 0.000 0.215 1458 G C 1.351 176.309 174.900 0.097 0.000 1.174 1458 G CA 1.077 46.331 45.100 0.255 0.000 0.780 1458 G HN 0.447 nan 8.290 nan 0.000 0.537 1459 E N -0.022 120.071 120.200 -0.179 0.000 2.077 1459 E HA -0.230 4.138 4.350 0.029 0.000 0.193 1459 E C 2.362 178.912 176.600 -0.083 0.000 0.989 1459 E CA 1.364 57.532 56.400 -0.386 0.000 0.800 1459 E CB -0.235 28.913 29.700 -0.920 0.000 0.746 1459 E HN 0.609 nan 8.360 nan 0.000 0.452 1460 Q N -0.237 119.559 119.800 -0.008 0.000 2.030 1460 Q HA -0.224 4.134 4.340 0.029 0.000 0.204 1460 Q C 2.123 178.135 176.000 0.019 0.000 0.986 1460 Q CA 1.857 57.697 55.803 0.062 0.000 0.843 1460 Q CB -0.345 28.509 28.738 0.192 0.000 0.904 1460 Q HN 0.418 nan 8.270 nan 0.000 0.420 1461 F N 0.687 120.485 119.950 -0.252 0.000 2.091 1461 F HA -0.305 4.238 4.527 0.027 0.000 0.299 1461 F C 2.227 178.062 175.800 0.058 0.000 1.103 1461 F CA 1.852 59.737 58.000 -0.192 0.000 1.228 1461 F CB -0.546 38.054 39.000 -0.667 0.000 0.984 1461 F HN 0.226 nan 8.300 nan 0.000 0.477 1462 c N 0.643 119.258 118.600 0.026 0.000 2.446 1462 c HA -0.111 4.476 4.570 0.029 0.000 0.277 1462 c C 2.798 176.836 174.090 -0.087 0.000 1.275 1462 c CA 0.932 57.246 56.329 -0.026 0.000 1.727 1462 c CB -1.267 41.365 42.510 0.203 0.000 2.010 1462 c HN 0.555 nan 8.230 nan 0.000 0.486 1463 I N 0.791 121.335 120.570 -0.043 0.000 2.226 1463 I HA -0.207 3.981 4.170 0.029 0.000 0.245 1463 I C 2.592 178.647 176.117 -0.103 0.000 1.100 1463 I CA 1.595 62.867 61.300 -0.046 0.000 1.374 1463 I CB -0.542 37.450 38.000 -0.013 0.000 1.057 1463 I HN 0.459 nan 8.210 nan 0.000 0.413 1464 E N 0.369 120.492 120.200 -0.129 0.000 2.077 1464 E HA -0.273 4.094 4.350 0.029 0.000 0.193 1464 E C 2.252 178.762 176.600 -0.151 0.000 0.989 1464 E CA 0.961 57.241 56.400 -0.200 0.000 0.800 1464 E CB -0.170 29.419 29.700 -0.185 0.000 0.746 1464 E HN 0.362 nan 8.360 nan 0.000 0.452 1465 R N 1.089 121.485 120.500 -0.173 0.000 2.083 1465 R HA -0.161 4.196 4.340 0.029 0.000 0.237 1465 R C 2.323 178.653 176.300 0.049 0.000 1.137 1465 R CA 1.215 57.310 56.100 -0.009 0.000 0.951 1465 R CB -0.246 29.884 30.300 -0.282 0.000 0.851 1465 R HN 0.160 nan 8.270 nan 0.000 0.434 1466 L N 0.038 121.235 121.223 -0.043 0.000 2.201 1466 L HA -0.120 4.237 4.340 0.029 0.000 0.212 1466 L C 2.688 179.488 176.870 -0.117 0.000 1.105 1466 L CA 1.244 56.049 54.840 -0.058 0.000 0.775 1466 L CB -0.334 41.694 42.059 -0.052 0.000 0.913 1466 L HN 0.242 nan 8.230 nan 0.000 0.440 1467 R N -1.100 119.308 120.500 -0.153 0.000 2.073 1467 R HA -0.134 4.223 4.340 0.029 0.000 0.229 1467 R C 2.281 178.419 176.300 -0.270 0.000 1.120 1467 R CA 1.350 57.310 56.100 -0.233 0.000 0.967 1467 R CB -0.377 29.741 30.300 -0.303 0.000 0.862 1467 R HN 0.258 nan 8.270 nan 0.000 0.436 1468 Y N 0.911 121.100 120.300 -0.185 0.000 2.128 1468 Y HA -0.283 4.283 4.550 0.027 0.000 0.284 1468 Y C 2.575 178.289 175.900 -0.310 0.000 1.154 1468 Y CA 1.690 59.688 58.100 -0.169 0.000 1.149 1468 Y CB -0.165 38.285 38.460 -0.017 0.000 0.976 1468 Y HN 0.197 nan 8.280 nan 0.000 0.505 1469 E N 0.189 120.225 120.200 -0.274 0.000 2.058 1469 E HA -0.362 4.005 4.350 0.029 0.000 0.194 1469 E C 2.205 178.571 176.600 -0.389 0.000 0.997 1469 E CA 1.556 57.576 56.400 -0.633 0.000 0.801 1469 E CB -0.099 29.202 29.700 -0.666 0.000 0.746 1469 E HN 0.386 nan 8.360 nan 0.000 0.450 1470 Q N 0.881 120.527 119.800 -0.256 0.000 2.061 1470 Q HA -0.189 4.168 4.340 0.029 0.000 0.204 1470 Q C 1.782 177.674 176.000 -0.180 0.000 0.984 1470 Q CA 2.233 57.918 55.803 -0.197 0.000 0.846 1470 Q CB -0.240 28.401 28.738 -0.161 0.000 0.902 1470 Q HN 0.259 nan 8.270 nan 0.000 0.421 1471 N N 0.015 118.611 118.700 -0.174 0.000 2.069 1471 N HA -0.154 4.603 4.740 0.029 0.000 0.191 1471 N C 1.747 177.177 175.510 -0.133 0.000 1.031 1471 N CA 1.674 54.641 53.050 -0.138 0.000 0.852 1471 N CB -0.362 38.052 38.487 -0.123 0.000 1.018 1471 N HN 0.355 nan 8.380 nan 0.000 0.423 1472 I N 0.846 121.314 120.570 -0.170 0.000 2.179 1472 I HA -0.241 3.947 4.170 0.029 0.000 0.242 1472 I C 2.266 178.271 176.117 -0.186 0.000 1.088 1472 I CA 1.113 62.298 61.300 -0.191 0.000 1.357 1472 I CB -0.115 37.714 38.000 -0.285 0.000 1.051 1472 I HN 0.106 nan 8.210 nan 0.000 0.409 1473 R N 0.408 120.781 120.500 -0.212 0.000 2.115 1473 R HA -0.137 4.220 4.340 0.029 0.000 0.230 1473 R C 2.067 178.292 176.300 -0.124 0.000 1.111 1473 R CA 1.111 57.110 56.100 -0.169 0.000 0.976 1473 R CB -0.210 29.982 30.300 -0.180 0.000 0.870 1473 R HN 0.451 nan 8.270 nan 0.000 0.445 1474 E N 0.032 120.160 120.200 -0.120 0.000 2.208 1474 E HA -0.096 4.271 4.350 0.029 0.000 0.193 1474 E C 1.651 178.203 176.600 -0.081 0.000 0.988 1474 E CA 0.983 57.326 56.400 -0.094 0.000 0.828 1474 E CB 0.154 29.798 29.700 -0.093 0.000 0.763 1474 E HN 0.343 nan 8.360 nan 0.000 0.478 1475 A N -0.336 122.433 122.820 -0.086 0.000 2.063 1475 A HA 0.003 4.341 4.320 0.029 0.000 0.211 1475 A C 2.024 179.566 177.584 -0.070 0.000 1.177 1475 A CA 0.204 52.199 52.037 -0.071 0.000 0.759 1475 A CB 0.096 19.056 19.000 -0.068 0.000 0.857 1475 A HN 0.295 nan 8.150 nan 0.000 0.468 1476 c N -0.934 117.616 118.600 -0.084 0.000 2.791 1476 c HA 0.321 4.908 4.570 0.029 0.000 0.288 1476 c C 1.058 175.108 174.090 -0.066 0.000 1.271 1476 c CA 0.571 56.853 56.329 -0.077 0.000 1.726 1476 c CB -0.571 41.882 42.510 -0.095 0.000 2.145 1476 c HN 0.488 nan 8.230 nan 0.000 0.572 1484 K N 2.475 122.862 120.400 -0.022 0.000 3.413 1484 K HA 0.331 4.669 4.320 0.029 0.000 0.180 1484 K C -0.636 175.955 176.600 -0.015 0.000 1.038 1484 K CA -0.603 55.673 56.287 -0.020 0.000 0.864 1484 K CB 0.280 32.771 32.500 -0.015 0.000 0.739 1484 K HN 0.066 nan 8.250 nan 0.000 0.477 1485 K N 1.337 121.727 120.400 -0.017 0.000 2.351 1485 K HA 0.105 4.443 4.320 0.029 0.000 0.287 1485 K C -0.897 175.697 176.600 -0.010 0.000 1.068 1485 K CA -0.091 56.189 56.287 -0.013 0.000 0.998 1485 K CB 0.586 33.078 32.500 -0.015 0.000 0.968 1485 K HN 0.350 nan 8.250 nan 0.000 0.464 1486 c N 5.523 124.121 118.600 -0.004 0.000 2.407 1486 c HA 0.341 4.928 4.570 0.029 0.000 0.328 1486 c C -0.026 174.067 174.090 0.004 0.000 1.137 1486 c CA -1.148 55.182 56.329 0.001 0.000 1.390 1486 c CB -0.029 42.484 42.510 0.005 0.000 1.989 1486 c HN 0.671 nan 8.230 nan 0.000 0.432 1487 I N 4.513 125.086 120.570 0.005 0.000 2.588 1487 I HA 0.105 4.293 4.170 0.029 0.000 0.283 1487 I C 0.449 176.570 176.117 0.008 0.000 1.119 1487 I CA 0.337 61.640 61.300 0.006 0.000 1.419 1487 I CB 0.305 38.308 38.000 0.006 0.000 1.394 1487 I HN 0.612 nan 8.210 nan 0.000 0.562 1488 N N 5.117 123.821 118.700 0.006 0.000 2.447 1488 N HA 0.041 4.798 4.740 0.029 0.000 0.263 1488 N C 0.227 175.741 175.510 0.007 0.000 1.226 1488 N CA -0.053 53.001 53.050 0.006 0.000 0.906 1488 N CB 0.558 39.048 38.487 0.005 0.000 1.060 1488 N HN 0.611 nan 8.380 nan 0.000 0.468 1495 D N 0.407 120.815 120.400 0.014 0.000 2.350 1495 D HA 0.754 5.412 4.640 0.029 0.000 0.238 1495 D C -0.653 175.661 176.300 0.022 0.000 0.989 1495 D CA -0.238 53.771 54.000 0.015 0.000 0.921 1495 D CB 2.102 42.910 40.800 0.013 0.000 1.297 1495 D HN 0.191 nan 8.370 nan 0.000 0.490 1496 K N 0.276 120.690 120.400 0.024 0.000 2.316 1496 K HA 0.515 4.852 4.320 0.029 0.000 0.251 1496 K C -0.244 176.375 176.600 0.032 0.000 0.934 1496 K CA -0.733 55.575 56.287 0.035 0.000 0.802 1496 K CB 1.632 34.154 32.500 0.036 0.000 1.171 1496 K HN 0.458 nan 8.250 nan 0.000 0.426 1497 I N -0.667 119.927 120.570 0.041 0.000 2.892 1497 I HA 0.219 4.406 4.170 0.029 0.000 0.287 1497 I C -0.053 176.075 176.117 0.017 0.000 1.205 1497 I CA -0.114 61.197 61.300 0.018 0.000 1.409 1497 I CB 0.616 38.614 38.000 -0.003 0.000 1.367 1497 I HN 0.411 nan 8.210 nan 0.000 0.597 1498 Q N 3.349 123.149 119.800 0.000 0.000 2.482 1498 Q HA 0.486 4.843 4.340 0.029 0.000 0.286 1498 Q C -0.030 175.967 176.000 -0.005 0.000 1.007 1498 Q CA 0.219 56.024 55.803 0.004 0.000 0.801 1498 Q CB 2.103 30.844 28.738 0.005 0.000 1.455 1498 Q HN 1.206 nan 8.270 nan 0.000 0.398 1499 G N 1.732 110.533 108.800 0.001 0.000 2.574 1499 G HA2 -0.382 3.596 3.960 0.029 0.000 0.286 1499 G HA3 -0.382 3.596 3.960 0.029 0.000 0.286 1499 G C 0.785 175.680 174.900 -0.009 0.000 1.212 1499 G CA 1.189 46.287 45.100 -0.003 0.000 0.979 1499 G HN 1.274 nan 8.290 nan 0.000 0.557 1500 A N -1.255 121.556 122.820 -0.015 0.000 1.940 1500 A HA -0.004 4.333 4.320 0.029 0.000 0.219 1500 A C 2.849 180.412 177.584 -0.035 0.000 1.176 1500 A CA 3.177 55.201 52.037 -0.021 0.000 0.631 1500 A CB -1.186 17.799 19.000 -0.026 0.000 0.814 1500 A HN 1.942 nan 8.150 nan 0.000 0.446 1501 c N -0.349 118.223 118.600 -0.047 0.000 2.436 1501 c HA -0.092 4.496 4.570 0.029 0.000 0.277 1501 c C 2.656 176.685 174.090 -0.101 0.000 1.241 1501 c CA 1.732 58.016 56.329 -0.075 0.000 1.721 1501 c CB -1.068 41.400 42.510 -0.071 0.000 2.043 1501 c HN 0.671 nan 8.230 nan 0.000 0.472 1502 K N 0.071 120.429 120.400 -0.071 0.000 2.103 1502 K HA -0.202 4.135 4.320 0.029 0.000 0.207 1502 K C 2.537 179.117 176.600 -0.033 0.000 1.048 1502 K CA 1.533 57.781 56.287 -0.065 0.000 0.930 1502 K CB -0.396 32.107 32.500 0.006 0.000 0.716 1502 K HN 0.551 nan 8.250 nan 0.000 0.444 1503 R N 0.379 120.876 120.500 -0.005 0.000 2.066 1503 R HA -0.086 4.271 4.340 0.029 0.000 0.232 1503 R C 2.031 178.355 176.300 0.041 0.000 1.131 1503 R CA 1.269 57.387 56.100 0.030 0.000 0.955 1503 R CB 0.064 30.381 30.300 0.029 0.000 0.851 1503 R HN -0.004 nan 8.270 nan 0.000 0.432 1504 K N 0.357 120.762 120.400 0.009 0.000 2.063 1504 K HA -0.143 4.194 4.320 0.029 0.000 0.208 1504 K C 2.128 178.760 176.600 0.054 0.000 1.048 1504 K CA 1.342 57.649 56.287 0.033 0.000 0.928 1504 K CB -0.726 31.761 32.500 -0.021 0.000 0.713 1504 K HN 0.323 nan 8.250 nan 0.000 0.442 1505 c N 1.001 119.556 118.600 -0.075 0.000 2.446 1505 c HA -0.049 4.538 4.570 0.029 0.000 0.277 1505 c C 2.548 176.682 174.090 0.074 0.000 1.275 1505 c CA 0.489 56.701 56.329 -0.195 0.000 1.727 1505 c CB -0.633 41.405 42.510 -0.788 0.000 2.010 1505 c HN 0.540 nan 8.230 nan 0.000 0.486 1506 E N 0.757 121.040 120.200 0.139 0.000 2.106 1506 E HA -0.179 4.188 4.350 0.029 0.000 0.192 1506 E C 2.147 178.883 176.600 0.228 0.000 0.984 1506 E CA 0.960 57.535 56.400 0.292 0.000 0.806 1506 E CB -0.081 29.755 29.700 0.228 0.000 0.750 1506 E HN 0.621 nan 8.360 nan 0.000 0.458 1507 K N 0.107 120.631 120.400 0.208 0.000 2.063 1507 K HA -0.206 4.131 4.320 0.029 0.000 0.208 1507 K C 2.056 178.742 176.600 0.143 0.000 1.048 1507 K CA 1.437 57.866 56.287 0.236 0.000 0.928 1507 K CB -0.277 32.418 32.500 0.326 0.000 0.713 1507 K HN 0.205 nan 8.250 nan 0.000 0.442 1508 Y N 1.993 122.266 120.300 -0.045 0.000 2.163 1508 Y HA -0.240 4.328 4.550 0.030 0.000 0.288 1508 Y C 2.436 178.324 175.900 -0.019 0.000 1.136 1508 Y CA 1.545 59.473 58.100 -0.287 0.000 1.147 1508 Y CB 0.103 38.532 38.460 -0.053 0.000 0.987 1508 Y HN -0.092 nan 8.280 nan 0.000 0.509 1509 K N 0.790 121.273 120.400 0.138 0.000 2.074 1509 K HA -0.292 4.046 4.320 0.029 0.000 0.209 1509 K C 2.302 178.890 176.600 -0.021 0.000 1.048 1509 K CA 2.020 58.342 56.287 0.057 0.000 0.926 1509 K CB -0.242 32.382 32.500 0.207 0.000 0.713 1509 K HN 0.293 nan 8.250 nan 0.000 0.444 1510 K N -0.361 120.066 120.400 0.045 0.000 2.025 1510 K HA -0.218 4.120 4.320 0.029 0.000 0.207 1510 K C 2.208 178.837 176.600 0.048 0.000 1.049 1510 K CA 1.492 57.814 56.287 0.059 0.000 0.933 1510 K CB -0.352 32.214 32.500 0.110 0.000 0.714 1510 K HN 0.188 nan 8.250 nan 0.000 0.438 1511 Y N 1.780 122.000 120.300 -0.132 0.000 2.081 1511 Y HA -0.286 4.281 4.550 0.027 0.000 0.280 1511 Y C 1.899 177.758 175.900 -0.068 0.000 1.163 1511 Y CA 1.674 59.696 58.100 -0.130 0.000 1.135 1511 Y CB -0.274 37.917 38.460 -0.447 0.000 0.970 1511 Y HN 0.027 nan 8.280 nan 0.000 0.498 1512 I N 0.437 120.848 120.570 -0.265 0.000 2.151 1512 I HA -0.328 3.860 4.170 0.029 0.000 0.243 1512 I C 2.740 178.851 176.117 -0.010 0.000 1.080 1512 I CA 2.089 63.270 61.300 -0.197 0.000 1.339 1512 I CB -1.950 35.813 38.000 -0.395 0.000 1.039 1512 I HN 0.478 nan 8.210 nan 0.000 0.409 1513 S N 0.021 115.701 115.700 -0.033 0.000 2.442 1513 S HA -0.154 4.333 4.470 0.029 0.000 0.236 1513 S C 1.717 176.330 174.600 0.021 0.000 1.007 1513 S CA 1.040 59.249 58.200 0.015 0.000 0.965 1513 S CB -0.388 62.817 63.200 0.008 0.000 0.773 1513 S HN 0.549 nan 8.310 nan 0.000 0.504 1514 E N 0.672 120.870 120.200 -0.002 0.000 2.122 1514 E HA 0.042 4.409 4.350 0.029 0.000 0.190 1514 E C 1.802 178.408 176.600 0.009 0.000 0.977 1514 E CA 0.530 56.938 56.400 0.013 0.000 0.820 1514 E CB 0.047 29.770 29.700 0.038 0.000 0.770 1514 E HN 0.337 nan 8.360 nan 0.000 0.462 1515 K N 1.140 121.522 120.400 -0.029 0.000 2.288 1515 K HA -0.081 4.257 4.320 0.029 0.000 0.201 1515 K C 1.875 178.481 176.600 0.011 0.000 1.048 1515 K CA 0.618 56.951 56.287 0.076 0.000 0.956 1515 K CB -0.052 32.500 32.500 0.087 0.000 0.746 1515 K HN -0.084 nan 8.250 nan 0.000 0.461 1516 K N 2.485 122.896 120.400 0.018 0.000 2.032 1516 K HA -0.224 4.113 4.320 0.029 0.000 0.209 1516 K C 2.063 178.555 176.600 -0.181 0.000 1.048 1516 K CA 1.923 58.141 56.287 -0.114 0.000 0.927 1516 K CB -0.213 32.350 32.500 0.104 0.000 0.712 1516 K HN 0.373 nan 8.250 nan 0.000 0.441 1517 Q N -0.153 119.581 119.800 -0.110 0.000 2.119 1517 Q HA -0.162 4.196 4.340 0.029 0.000 0.201 1517 Q C 1.773 177.633 176.000 -0.233 0.000 0.972 1517 Q CA 1.669 57.390 55.803 -0.137 0.000 0.847 1517 Q CB -0.345 28.346 28.738 -0.079 0.000 0.903 1517 Q HN 0.438 nan 8.270 nan 0.000 0.433 1518 E N 0.631 120.688 120.200 -0.239 0.000 2.051 1518 E HA -0.177 4.191 4.350 0.029 0.000 0.192 1518 E C 1.711 177.830 176.600 -0.801 0.000 0.991 1518 E CA 1.223 57.371 56.400 -0.420 0.000 0.799 1518 E CB -0.411 29.154 29.700 -0.225 0.000 0.748 1518 E HN 0.539 nan 8.360 nan 0.000 0.449 1519 W N 2.450 123.121 121.300 -1.048 0.000 2.333 1519 W HA -0.256 4.421 4.660 0.027 0.000 0.316 1519 W C 1.215 177.265 176.519 -0.782 0.000 1.215 1519 W CA 1.688 58.314 57.345 -1.198 0.000 1.278 1519 W CB -0.263 28.327 29.460 -1.449 0.000 1.154 1519 W HN 0.054 nan 8.180 nan 0.000 0.486 1520 D N 0.393 120.416 120.400 -0.629 0.000 2.116 1520 D HA -0.214 4.443 4.640 0.029 0.000 0.193 1520 D C 2.083 178.047 176.300 -0.559 0.000 0.998 1520 D CA 2.157 55.838 54.000 -0.531 0.000 0.836 1520 D CB -0.472 40.169 40.800 -0.265 0.000 0.951 1520 D HN 0.248 nan 8.370 nan 0.000 0.449 1521 K N 0.233 120.331 120.400 -0.503 0.000 2.009 1521 K HA -0.152 4.185 4.320 0.029 0.000 0.210 1521 K C 2.349 178.595 176.600 -0.591 0.000 1.049 1521 K CA 1.207 57.229 56.287 -0.441 0.000 0.929 1521 K CB -0.148 32.143 32.500 -0.348 0.000 0.714 1521 K HN 0.226 nan 8.250 nan 0.000 0.440 1522 Q N 0.683 119.953 119.800 -0.883 0.000 2.083 1522 Q HA -0.131 4.226 4.340 0.029 0.000 0.198 1522 Q C 2.177 177.344 176.000 -1.389 0.000 0.969 1522 Q CA 1.129 56.175 55.803 -1.261 0.000 0.838 1522 Q CB -0.056 27.557 28.738 -1.875 0.000 0.900 1522 Q HN 0.228 nan 8.270 nan 0.000 0.436 1523 K N 0.555 120.143 120.400 -1.353 0.000 2.020 1523 K HA -0.184 4.154 4.320 0.029 0.000 0.212 1523 K C 1.973 178.281 176.600 -0.486 0.000 1.050 1523 K CA 1.878 57.607 56.287 -0.931 0.000 0.929 1523 K CB -0.134 31.552 32.500 -1.358 0.000 0.714 1523 K HN 0.103 nan 8.250 nan 0.000 0.443 1524 T N 1.319 115.588 114.554 -0.474 0.000 2.684 1524 T HA -0.168 4.199 4.350 0.029 0.000 0.267 1524 T C 1.811 176.375 174.700 -0.227 0.000 1.036 1524 T CA 1.739 63.666 62.100 -0.289 0.000 1.148 1524 T CB -0.158 68.555 68.868 -0.259 0.000 0.863 1524 T HN 0.364 nan 8.240 nan 0.000 0.436 1525 K N -0.223 120.017 120.400 -0.267 0.000 2.026 1525 K HA -0.165 4.172 4.320 0.029 0.000 0.208 1525 K C 2.247 178.795 176.600 -0.087 0.000 1.048 1525 K CA 1.394 57.573 56.287 -0.181 0.000 0.929 1525 K CB -0.343 32.039 32.500 -0.197 0.000 0.713 1525 K HN 0.390 nan 8.250 nan 0.000 0.439 1526 Y N 1.752 121.933 120.300 -0.198 0.000 2.181 1526 Y HA -0.161 4.406 4.550 0.029 0.000 0.288 1526 Y C 1.673 177.616 175.900 0.072 0.000 1.146 1526 Y CA 1.945 60.050 58.100 0.010 0.000 1.164 1526 Y CB 0.078 38.583 38.460 0.074 0.000 0.982 1526 Y HN 0.204 nan 8.280 nan 0.000 0.515 1527 E N -0.442 119.724 120.200 -0.057 0.000 2.230 1527 E HA -0.126 4.241 4.350 0.029 0.000 0.192 1527 E C 1.334 177.854 176.600 -0.133 0.000 0.987 1527 E CA 0.856 57.189 56.400 -0.112 0.000 0.841 1527 E CB -0.164 29.525 29.700 -0.019 0.000 0.783 1527 E HN 0.677 nan 8.360 nan 0.000 0.481 1528 N N 0.718 119.338 118.700 -0.132 0.000 2.353 1528 N HA -0.086 4.672 4.740 0.029 0.000 0.185 1528 N C 1.283 176.691 175.510 -0.170 0.000 1.098 1528 N CA 0.474 53.444 53.050 -0.132 0.000 0.872 1528 N CB 0.110 38.530 38.487 -0.112 0.000 0.970 1528 N HN -0.017 nan 8.380 nan 0.000 0.467 1529 K N -0.356 119.917 120.400 -0.211 0.000 2.078 1529 K HA 0.059 4.397 4.320 0.029 0.000 0.203 1529 K C -0.305 176.003 176.600 -0.487 0.000 1.043 1529 K CA 0.497 56.586 56.287 -0.331 0.000 0.960 1529 K CB -0.028 32.273 32.500 -0.333 0.000 0.761 1529 K HN 0.116 nan 8.250 nan 0.000 0.448 1530 Y N 2.554 122.623 120.300 -0.385 0.000 2.714 1530 Y HA 0.153 4.720 4.550 0.028 0.000 0.333 1530 Y C -0.392 175.335 175.900 -0.289 0.000 1.220 1530 Y CA -1.156 56.710 58.100 -0.391 0.000 1.513 1530 Y CB 0.450 38.512 38.460 -0.662 0.000 1.435 1530 Y HN -0.108 nan 8.280 nan 0.000 0.489 1531 V N 0.157 120.002 119.914 -0.115 0.000 2.599 1531 V HA 0.493 4.630 4.120 0.029 0.000 0.300 1531 V C 1.051 177.124 176.094 -0.035 0.000 1.034 1531 V CA 0.288 62.541 62.300 -0.078 0.000 1.115 1531 V CB 0.591 32.366 31.823 -0.080 0.000 0.934 1531 V HN 0.968 nan 8.190 nan 0.000 0.485 1532 G N 3.086 111.874 108.800 -0.020 0.000 2.179 1532 G HA2 -0.238 3.739 3.960 0.029 0.000 0.260 1532 G HA3 -0.238 3.739 3.960 0.029 0.000 0.260 1532 G C 0.219 175.135 174.900 0.027 0.000 0.977 1532 G CA 0.509 45.612 45.100 0.006 0.000 0.641 1532 G HN 0.863 nan 8.290 nan 0.000 0.533 1533 K N 0.653 121.065 120.400 0.020 0.000 2.138 1533 K HA 0.569 4.907 4.320 0.029 0.000 0.263 1533 K C -0.113 176.567 176.600 0.134 0.000 0.965 1533 K CA -0.075 56.253 56.287 0.068 0.000 0.868 1533 K CB 1.777 34.300 32.500 0.039 0.000 1.083 1533 K HN 0.170 nan 8.250 nan 0.000 0.443 1534 S N 1.339 117.157 115.700 0.198 0.000 2.462 1534 S HA 0.329 4.817 4.470 0.029 0.000 0.294 1534 S C 0.965 175.735 174.600 0.284 0.000 1.144 1534 S CA -0.451 57.881 58.200 0.220 0.000 1.088 1534 S CB 1.436 64.736 63.200 0.167 0.000 1.009 1534 S HN 0.680 nan 8.310 nan 0.000 0.484 1535 A N 4.126 127.108 122.820 0.270 0.000 1.933 1535 A HA -0.013 4.325 4.320 0.029 0.000 0.218 1535 A C 2.445 180.026 177.584 -0.004 0.000 1.175 1535 A CA 2.056 54.133 52.037 0.066 0.000 0.628 1535 A CB -1.363 17.654 19.000 0.028 0.000 0.814 1535 A HN 0.951 nan 8.150 nan 0.000 0.444 1536 S N -0.093 115.727 115.700 0.199 0.000 2.353 1536 S HA -0.227 4.261 4.470 0.029 0.000 0.222 1536 S C 1.718 176.408 174.600 0.151 0.000 1.035 1536 S CA 1.899 60.233 58.200 0.224 0.000 1.025 1536 S CB -0.548 62.888 63.200 0.393 0.000 0.902 1536 S HN 0.576 nan 8.310 nan 0.000 0.440 1537 D N 1.059 121.535 120.400 0.126 0.000 2.123 1537 D HA -0.092 4.565 4.640 0.029 0.000 0.196 1537 D C 1.951 178.252 176.300 0.003 0.000 0.992 1537 D CA 1.079 55.129 54.000 0.083 0.000 0.833 1537 D CB -0.721 40.131 40.800 0.088 0.000 0.954 1537 D HN 0.379 nan 8.370 nan 0.000 0.455 1538 L N 0.758 121.932 121.223 -0.081 0.000 1.997 1538 L HA -0.205 4.152 4.340 0.029 0.000 0.216 1538 L C 2.181 178.933 176.870 -0.197 0.000 1.074 1538 L CA 1.664 56.367 54.840 -0.229 0.000 0.763 1538 L CB -0.598 41.115 42.059 -0.576 0.000 0.890 1538 L HN 0.046 nan 8.230 nan 0.000 0.434 1539 L N -1.156 119.969 121.223 -0.164 0.000 2.072 1539 L HA -0.168 4.190 4.340 0.029 0.000 0.205 1539 L C 2.568 179.518 176.870 0.132 0.000 1.079 1539 L CA 1.340 56.193 54.840 0.021 0.000 0.752 1539 L CB -0.635 41.431 42.059 0.013 0.000 0.906 1539 L HN 0.235 nan 8.230 nan 0.000 0.436 1540 K N 0.471 120.960 120.400 0.147 0.000 2.155 1540 K HA -0.168 4.170 4.320 0.029 0.000 0.203 1540 K C 1.971 178.599 176.600 0.048 0.000 1.052 1540 K CA 1.454 57.835 56.287 0.157 0.000 0.948 1540 K CB -0.035 32.573 32.500 0.181 0.000 0.728 1540 K HN 0.477 nan 8.250 nan 0.000 0.448 1541 E N 0.450 120.641 120.200 -0.015 0.000 2.274 1541 E HA -0.130 4.238 4.350 0.029 0.000 0.194 1541 E C 1.395 177.909 176.600 -0.144 0.000 0.996 1541 E CA 0.874 57.240 56.400 -0.056 0.000 0.840 1541 E CB 0.018 29.684 29.700 -0.056 0.000 0.772 1541 E HN 0.206 nan 8.360 nan 0.000 0.491 1542 N N -0.442 118.090 118.700 -0.281 0.000 2.436 1542 N HA 0.036 4.794 4.740 0.029 0.000 0.178 1542 N C -0.488 174.573 175.510 -0.747 0.000 1.026 1542 N CA 0.547 53.209 53.050 -0.647 0.000 0.880 1542 N CB 0.458 38.292 38.487 -1.089 0.000 1.061 1542 N HN 0.167 nan 8.380 nan 0.000 0.434 1543 Y N 0.339 120.682 120.300 0.073 0.000 2.326 1543 Y HA 0.353 4.921 4.550 0.031 0.000 0.331 1543 Y C -1.730 174.237 175.900 0.112 0.000 0.962 1543 Y CA -1.994 56.173 58.100 0.111 0.000 1.167 1543 Y CB 2.026 40.566 38.460 0.132 0.000 1.148 1543 Y HN -0.038 nan 8.280 nan 0.000 0.463 1544 P HA -0.110 nan 4.420 nan 0.000 0.222 1544 P C 0.572 177.959 177.300 0.145 0.000 1.147 1544 P CA 1.204 64.392 63.100 0.147 0.000 0.790 1544 P CB 0.455 32.225 31.700 0.116 0.000 0.780 1545 E N -1.060 119.247 120.200 0.178 0.000 2.268 1545 E HA -0.109 4.259 4.350 0.029 0.000 0.195 1545 E C 1.606 178.289 176.600 0.138 0.000 0.995 1545 E CA 0.889 57.368 56.400 0.131 0.000 0.836 1545 E CB -0.990 28.777 29.700 0.112 0.000 0.763 1545 E HN 0.255 nan 8.360 nan 0.000 0.491 1546 c N 0.006 118.737 118.600 0.219 0.000 2.594 1546 c HA 0.174 4.761 4.570 0.029 0.000 0.265 1546 c C 2.259 176.438 174.090 0.148 0.000 1.351 1546 c CA -0.398 56.082 56.329 0.251 0.000 1.744 1546 c CB -0.833 41.957 42.510 0.467 0.000 1.890 1546 c HN 0.425 nan 8.230 nan 0.000 0.551 1547 I N 2.249 122.889 120.570 0.117 0.000 2.194 1547 I HA -0.234 3.953 4.170 0.029 0.000 0.246 1547 I C 2.529 178.658 176.117 0.020 0.000 1.093 1547 I CA 2.284 63.629 61.300 0.075 0.000 1.355 1547 I CB -0.398 37.639 38.000 0.061 0.000 1.046 1547 I HN 0.422 nan 8.210 nan 0.000 0.413 1548 S N 0.539 116.236 115.700 -0.004 0.000 2.562 1548 S HA 0.249 4.736 4.470 0.029 0.000 0.221 1548 S C 1.006 175.535 174.600 -0.118 0.000 0.975 1548 S CA -0.044 58.130 58.200 -0.043 0.000 0.918 1548 S CB -0.305 62.885 63.200 -0.017 0.000 0.772 1548 S HN 0.267 nan 8.310 nan 0.000 0.531 1549 A N 2.450 125.156 122.820 -0.190 0.000 2.354 1549 A HA 0.470 4.807 4.320 0.029 0.000 0.281 1549 A C 0.178 177.480 177.584 -0.470 0.000 1.174 1549 A CA -0.571 51.209 52.037 -0.427 0.000 0.828 1549 A CB -0.016 18.555 19.000 -0.715 0.000 1.099 1549 A HN 0.355 nan 8.150 nan 0.000 0.516 1550 N N 3.167 121.650 118.700 -0.360 0.000 2.645 1550 N HA 0.226 4.984 4.740 0.029 0.000 0.233 1550 N C 0.062 175.447 175.510 -0.207 0.000 1.058 1550 N CA -0.461 52.473 53.050 -0.193 0.000 0.942 1550 N CB -0.156 38.273 38.487 -0.096 0.000 1.210 1550 N HN 0.492 nan 8.380 nan 0.000 0.512 1551 F N 1.193 121.113 119.950 -0.050 0.000 2.171 1551 F HA -0.118 4.426 4.527 0.029 0.000 0.300 1551 F C 1.975 177.716 175.800 -0.099 0.000 1.090 1551 F CA 1.005 58.879 58.000 -0.211 0.000 1.293 1551 F CB 0.078 38.894 39.000 -0.308 0.000 1.013 1551 F HN 0.424 nan 8.300 nan 0.000 0.486 1552 D N -0.511 120.026 120.400 0.228 0.000 2.117 1552 D HA -0.227 4.431 4.640 0.029 0.000 0.197 1552 D C 2.162 178.482 176.300 0.032 0.000 0.987 1552 D CA 1.445 55.548 54.000 0.172 0.000 0.829 1552 D CB -0.546 40.359 40.800 0.176 0.000 0.961 1552 D HN 0.264 nan 8.370 nan 0.000 0.460 1553 F N 1.536 121.419 119.950 -0.112 0.000 2.084 1553 F HA -0.075 4.470 4.527 0.029 0.000 0.296 1553 F C 2.355 178.020 175.800 -0.224 0.000 1.111 1553 F CA 0.878 58.780 58.000 -0.163 0.000 1.224 1553 F CB -0.227 38.691 39.000 -0.136 0.000 0.991 1553 F HN -0.193 nan 8.300 nan 0.000 0.471 1554 I N -0.846 119.623 120.570 -0.168 0.000 2.163 1554 I HA -0.320 3.867 4.170 0.029 0.000 0.243 1554 I C 1.322 177.090 176.117 -0.582 0.000 1.085 1554 I CA 1.543 62.571 61.300 -0.453 0.000 1.347 1554 I CB -0.483 37.077 38.000 -0.732 0.000 1.044 1554 I HN 0.015 nan 8.210 nan 0.000 0.408 1555 F N 0.195 120.023 119.950 -0.203 0.000 2.730 1555 F HA 0.193 4.738 4.527 0.030 0.000 0.295 1555 F C 0.863 176.578 175.800 -0.141 0.000 1.143 1555 F CA -0.563 57.333 58.000 -0.172 0.000 1.367 1555 F CB -0.315 38.539 39.000 -0.243 0.000 0.970 1555 F HN -0.001 nan 8.300 nan 0.000 0.514 1556 N N 1.707 120.305 118.700 -0.169 0.000 2.447 1556 N HA -0.098 4.659 4.740 0.029 0.000 0.263 1556 N C 0.156 175.536 175.510 -0.216 0.000 1.226 1556 N CA 0.666 53.508 53.050 -0.347 0.000 0.906 1556 N CB 0.766 38.680 38.487 -0.956 0.000 1.060 1556 N HN 0.183 nan 8.380 nan 0.000 0.468 1557 D N 1.673 121.990 120.400 -0.137 0.000 2.402 1557 D HA 0.139 4.797 4.640 0.029 0.000 0.216 1557 D C -0.385 175.900 176.300 -0.025 0.000 1.128 1557 D CA -0.229 53.743 54.000 -0.047 0.000 0.833 1557 D CB 0.106 40.903 40.800 -0.006 0.000 0.971 1557 D HN 0.406 nan 8.370 nan 0.000 0.503 1558 N N 0.340 119.002 118.700 -0.064 0.000 2.415 1558 N HA 0.078 4.836 4.740 0.029 0.000 0.248 1558 N C 1.478 177.105 175.510 0.195 0.000 1.271 1558 N CA -0.057 53.048 53.050 0.092 0.000 0.913 1558 N CB 0.854 39.460 38.487 0.199 0.000 1.129 1558 N HN 0.063 nan 8.380 nan 0.000 0.444 1559 I N 0.797 121.471 120.570 0.174 0.000 2.179 1559 I HA -0.278 3.909 4.170 0.029 0.000 0.242 1559 I C 2.168 178.389 176.117 0.173 0.000 1.088 1559 I CA 1.278 62.662 61.300 0.139 0.000 1.357 1559 I CB -0.131 37.928 38.000 0.098 0.000 1.051 1559 I HN 0.672 nan 8.210 nan 0.000 0.409 1560 E N 0.058 120.384 120.200 0.211 0.000 2.274 1560 E HA -0.221 4.146 4.350 0.029 0.000 0.194 1560 E C 2.003 178.725 176.600 0.203 0.000 0.996 1560 E CA 0.991 57.520 56.400 0.215 0.000 0.840 1560 E CB -0.489 29.251 29.700 0.067 0.000 0.772 1560 E HN 0.505 nan 8.360 nan 0.000 0.491 1561 Y N 2.053 122.447 120.300 0.158 0.000 2.181 1561 Y HA -0.194 4.373 4.550 0.029 0.000 0.288 1561 Y C 2.608 178.579 175.900 0.117 0.000 1.146 1561 Y CA 1.758 59.980 58.100 0.204 0.000 1.164 1561 Y CB -0.164 38.316 38.460 0.032 0.000 0.982 1561 Y HN 0.002 nan 8.280 nan 0.000 0.515 1562 K N 0.238 120.747 120.400 0.182 0.000 2.001 1562 K HA -0.236 4.102 4.320 0.029 0.000 0.214 1562 K C 2.074 178.651 176.600 -0.038 0.000 1.050 1562 K CA 2.456 58.775 56.287 0.053 0.000 0.934 1562 K CB -0.426 32.092 32.500 0.030 0.000 0.718 1562 K HN 0.435 nan 8.250 nan 0.000 0.443 1563 T N -1.892 112.608 114.554 -0.090 0.000 2.812 1563 T HA -0.119 4.249 4.350 0.029 0.000 0.264 1563 T C 1.949 176.403 174.700 -0.409 0.000 1.042 1563 T CA 1.104 63.040 62.100 -0.272 0.000 1.140 1563 T CB -0.597 68.039 68.868 -0.386 0.000 0.870 1563 T HN 0.307 nan 8.240 nan 0.000 0.445 1564 Y N 0.726 120.836 120.300 -0.315 0.000 2.420 1564 Y HA 0.225 4.792 4.550 0.029 0.000 0.292 1564 Y C 0.299 175.779 175.900 -0.699 0.000 1.119 1564 Y CA -0.013 57.731 58.100 -0.593 0.000 1.229 1564 Y CB 0.034 37.961 38.460 -0.889 0.000 1.026 1564 Y HN 0.279 nan 8.280 nan 0.000 0.554 1565 Y N -0.879 119.473 120.300 0.086 0.000 2.748 1565 Y HA 0.356 4.924 4.550 0.029 0.000 0.359 1565 Y C -2.180 173.720 175.900 -0.001 0.000 1.030 1565 Y CA -3.497 54.660 58.100 0.097 0.000 1.169 1565 Y CB 0.414 38.960 38.460 0.143 0.000 1.127 1565 Y HN -0.063 nan 8.280 nan 0.000 0.644 1566 P HA -0.110 nan 4.420 nan 0.000 0.225 1566 P C -0.131 176.836 177.300 -0.556 0.000 1.148 1566 P CA 1.584 64.470 63.100 -0.356 0.000 0.779 1566 P CB 0.089 31.452 31.700 -0.560 0.000 0.780 1567 Y N -1.610 118.811 120.300 0.201 0.000 2.698 1567 Y HA 0.454 5.021 4.550 0.028 0.000 0.261 1567 Y C 1.718 177.803 175.900 0.309 0.000 1.104 1567 Y CA -0.130 58.121 58.100 0.252 0.000 1.145 1567 Y CB -0.077 38.542 38.460 0.264 0.000 1.191 1567 Y HN -0.036 nan 8.280 nan 0.000 0.564 1568 G N 1.605 110.585 108.800 0.300 0.000 2.596 1568 G HA2 -0.436 3.541 3.960 0.029 0.000 0.295 1568 G HA3 -0.436 3.541 3.960 0.029 0.000 0.295 1568 G C 1.025 176.145 174.900 0.367 0.000 1.240 1568 G CA 0.785 46.025 45.100 0.234 0.000 0.985 1568 G HN 0.439 nan 8.290 nan 0.000 0.555 1569 D N -0.492 120.060 120.400 0.254 0.000 2.350 1569 D HA -0.022 4.636 4.640 0.029 0.000 0.216 1569 D C 1.392 177.711 176.300 0.033 0.000 0.968 1569 D CA 1.572 55.629 54.000 0.095 0.000 0.894 1569 D CB -0.192 40.504 40.800 -0.174 0.000 0.909 1569 D HN 0.484 nan 8.370 nan 0.000 0.520 1570 Y N 0.566 120.973 120.300 0.178 0.000 2.607 1570 Y HA 0.313 4.881 4.550 0.028 0.000 0.266 1570 Y C 2.029 178.024 175.900 0.158 0.000 1.178 1570 Y CA -1.138 56.995 58.100 0.054 0.000 1.226 1570 Y CB 0.133 38.497 38.460 -0.160 0.000 1.144 1570 Y HN -0.108 nan 8.280 nan 0.000 0.528 1571 S N -0.788 115.157 115.700 0.409 0.000 2.399 1571 S HA -0.160 4.328 4.470 0.029 0.000 0.231 1571 S C 2.208 176.983 174.600 0.292 0.000 1.022 1571 S CA 1.522 59.976 58.200 0.424 0.000 0.983 1571 S CB -0.067 63.418 63.200 0.475 0.000 0.803 1571 S HN 0.394 nan 8.310 nan 0.000 0.480 1572 S N 1.391 117.229 115.700 0.230 0.000 2.387 1572 S HA 0.109 4.596 4.470 0.029 0.000 0.226 1572 S C 1.675 176.328 174.600 0.090 0.000 1.026 1572 S CA 0.759 59.047 58.200 0.148 0.000 0.972 1572 S CB -0.257 63.012 63.200 0.114 0.000 0.814 1572 S HN 0.464 nan 8.310 nan 0.000 0.477 1573 I N 0.400 121.011 120.570 0.068 0.000 2.761 1573 I HA -0.045 4.142 4.170 0.029 0.000 0.261 1573 I C 0.735 176.840 176.117 -0.020 0.000 1.198 1573 I CA 0.488 61.784 61.300 -0.006 0.000 1.482 1573 I CB -0.155 37.797 38.000 -0.079 0.000 1.100 1573 I HN 0.237 nan 8.210 nan 0.000 0.445 1574 c N 1.403 120.013 118.600 0.018 0.000 2.294 1574 c HA 0.339 4.926 4.570 0.029 0.000 0.348 1574 c C 1.282 175.415 174.090 0.072 0.000 1.355 1574 c CA -0.482 55.816 56.329 -0.052 0.000 1.774 1574 c CB -2.218 40.147 42.510 -0.242 0.000 2.259 1574 c HN 0.524 nan 8.230 nan 0.000 0.570 1575 S N -1.262 114.482 115.700 0.073 0.000 2.851 1575 S HA 0.723 5.210 4.470 0.029 0.000 0.317 1575 S C -0.895 173.734 174.600 0.048 0.000 1.144 1575 S CA -0.533 57.721 58.200 0.089 0.000 0.862 1575 S CB 1.023 64.288 63.200 0.108 0.000 1.259 1575 S HN 0.313 nan 8.310 nan 0.000 0.564 1576 c N 1.709 120.336 118.600 0.046 0.000 2.408 1576 c HA 0.889 5.476 4.570 0.029 0.000 0.321 1576 c C -0.204 173.901 174.090 0.025 0.000 1.245 1576 c CA -0.010 56.336 56.329 0.028 0.000 1.523 1576 c CB 0.068 42.594 42.510 0.026 0.000 2.178 1576 c HN 1.007 nan 8.230 nan 0.000 0.488 1577 E N 0.000 120.210 120.200 0.016 0.000 2.725 1577 E HA 0.000 4.367 4.350 0.029 0.000 0.291 1577 E CA 0.000 56.408 56.400 0.013 0.000 0.976 1577 E CB 0.000 29.708 29.700 0.013 0.000 0.812 1577 E HN 0.000 nan 8.360 nan 0.000 0.440