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 3fk2_1_C DATA FIRST_RESID 1244 DATA SEQUENCE SNYFGVPLTT VVTPEKPIPI FIERCIEYIE ATGLSTEGIY RVSGNKSEME DATA SEQUENCE SLQRQFDQDH NLDLAEKDFT VNTVAGAMKS FFSELPDPLV PYNMQIDLVE DATA SEQUENCE AHKINDREQK LHALKEVLKK FPKENHEVFK YVISHLNKVS HNNKVNLMTS DATA SEQUENCE ENLSICFWPT LMRPDFSTMD ALTATRTYQT IIELFIQQCP FFFYN 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 1244 S HA 0.000 nan 4.470 nan 0.000 0.327 1244 S C 0.000 174.671 174.600 0.119 0.000 1.055 1244 S CA 0.000 58.288 58.200 0.147 0.000 1.107 1244 S CB 0.000 63.358 63.200 0.263 0.000 0.593 1245 N N 1.736 120.518 118.700 0.137 0.000 2.392 1245 N HA 0.117 4.857 4.740 0.000 0.000 0.177 1245 N C 1.172 176.752 175.510 0.117 0.000 1.066 1245 N CA 0.234 53.350 53.050 0.110 0.000 0.895 1245 N CB -0.065 38.492 38.487 0.116 0.000 0.988 1245 N HN 0.557 nan 8.380 nan 0.000 0.457 1246 Y N -0.336 119.945 120.300 -0.032 0.000 2.506 1246 Y HA 0.394 4.944 4.550 0.000 0.000 0.287 1246 Y C -0.292 175.402 175.900 -0.344 0.000 1.147 1246 Y CA -0.420 57.550 58.100 -0.216 0.000 1.241 1246 Y CB 0.475 38.704 38.460 -0.385 0.000 1.279 1246 Y HN -0.150 nan 8.280 nan 0.000 0.527 1247 F N 0.497 120.498 119.950 0.086 0.000 2.385 1247 F HA 0.462 4.989 4.527 0.000 0.000 0.336 1247 F C 1.299 177.024 175.800 -0.125 0.000 1.100 1247 F CA 0.115 58.075 58.000 -0.068 0.000 1.116 1247 F CB 1.356 40.322 39.000 -0.056 0.000 1.166 1247 F HN 0.217 nan 8.300 nan 0.000 0.511 1248 G N 1.039 109.812 108.800 -0.044 0.000 2.148 1248 G HA2 -0.176 3.784 3.960 0.000 0.000 0.254 1248 G HA3 -0.176 3.784 3.960 0.000 0.000 0.254 1248 G C -0.347 174.494 174.900 -0.098 0.000 0.981 1248 G CA 0.091 45.144 45.100 -0.077 0.000 0.670 1248 G HN 1.064 nan 8.290 nan 0.000 0.528 1249 V N -2.958 116.869 119.914 -0.145 0.000 2.769 1249 V HA 0.908 5.028 4.120 0.000 0.000 0.312 1249 V C -1.901 174.098 176.094 -0.159 0.000 1.058 1249 V CA -2.797 59.427 62.300 -0.126 0.000 0.952 1249 V CB 1.765 33.523 31.823 -0.108 0.000 1.019 1249 V HN 0.006 nan 8.190 nan 0.000 0.445 1250 P HA -0.013 nan 4.420 nan 0.000 0.266 1250 P C 0.613 177.853 177.300 -0.101 0.000 1.180 1250 P CA 0.148 63.192 63.100 -0.093 0.000 0.765 1250 P CB 0.394 32.059 31.700 -0.059 0.000 0.806 1251 L N 3.743 124.923 121.223 -0.072 0.000 2.046 1251 L HA -0.152 4.188 4.340 0.000 0.000 0.208 1251 L C 2.082 178.943 176.870 -0.015 0.000 1.077 1251 L CA 2.624 57.447 54.840 -0.027 0.000 0.747 1251 L CB -1.700 40.376 42.059 0.028 0.000 0.896 1251 L HN 0.496 nan 8.230 nan 0.000 0.432 1252 T N -5.277 109.268 114.554 -0.015 0.000 2.929 1252 T HA -0.167 4.183 4.350 0.000 0.000 0.271 1252 T C 1.754 176.443 174.700 -0.017 0.000 1.085 1252 T CA 1.630 63.727 62.100 -0.006 0.000 1.125 1252 T CB -1.070 67.796 68.868 -0.003 0.000 0.874 1252 T HN 0.339 nan 8.240 nan 0.000 0.494 1253 T N 1.948 116.478 114.554 -0.040 0.000 2.915 1253 T HA 0.023 4.373 4.350 0.000 0.000 0.269 1253 T C 1.652 176.321 174.700 -0.052 0.000 1.071 1253 T CA 1.347 63.421 62.100 -0.043 0.000 1.132 1253 T CB -0.285 68.546 68.868 -0.061 0.000 0.878 1253 T HN 0.593 nan 8.240 nan 0.000 0.479 1254 V N -0.503 119.353 119.914 -0.096 0.000 3.214 1254 V HA 0.571 4.692 4.120 0.000 0.000 0.330 1254 V C 0.095 176.170 176.094 -0.031 0.000 1.403 1254 V CA -0.669 61.555 62.300 -0.127 0.000 1.143 1254 V CB -0.429 31.093 31.823 -0.501 0.000 1.098 1254 V HN 0.228 nan 8.190 nan 0.000 0.463 1255 V N -2.332 117.579 119.914 -0.005 0.000 3.049 1255 V HA 0.972 5.092 4.120 0.000 0.000 0.309 1255 V C -0.400 175.705 176.094 0.019 0.000 1.148 1255 V CA 0.287 62.594 62.300 0.011 0.000 0.990 1255 V CB 1.576 33.406 31.823 0.012 0.000 1.039 1255 V HN 0.550 nan 8.190 nan 0.000 0.430 1256 T N -0.503 114.063 114.554 0.021 0.000 2.930 1256 T HA 0.721 5.071 4.350 0.000 0.000 0.290 1256 T C -2.346 172.367 174.700 0.023 0.000 1.052 1256 T CA -1.932 60.181 62.100 0.022 0.000 1.017 1256 T CB 1.952 70.834 68.868 0.023 0.000 1.137 1256 T HN 0.512 nan 8.240 nan 0.000 0.511 1257 P HA 0.153 nan 4.420 nan 0.000 0.226 1257 P C 1.382 178.698 177.300 0.026 0.000 1.153 1257 P CA 1.234 64.352 63.100 0.029 0.000 0.777 1257 P CB -0.070 31.647 31.700 0.027 0.000 0.794 1258 E N -0.219 119.994 120.200 0.022 0.000 2.276 1258 E HA 0.186 4.536 4.350 0.000 0.000 0.193 1258 E C 1.396 178.005 176.600 0.015 0.000 0.983 1258 E CA 1.166 57.577 56.400 0.019 0.000 0.861 1258 E CB -0.752 28.959 29.700 0.018 0.000 0.817 1258 E HN 0.317 nan 8.360 nan 0.000 0.485 1259 K N 1.181 121.588 120.400 0.011 0.000 2.842 1259 K HA 0.530 4.851 4.320 0.000 0.000 0.176 1259 K C -2.469 174.123 176.600 -0.013 0.000 1.080 1259 K CA -0.644 55.643 56.287 -0.001 0.000 0.954 1259 K CB 0.723 33.226 32.500 0.006 0.000 1.203 1259 K HN 0.129 nan 8.250 nan 0.000 0.611 1260 P HA 0.059 nan 4.420 nan 0.000 0.229 1260 P C 0.107 177.377 177.300 -0.049 0.000 1.160 1260 P CA 0.212 63.308 63.100 -0.008 0.000 0.777 1260 P CB 0.035 31.747 31.700 0.020 0.000 0.814 1261 I N 1.244 121.734 120.570 -0.134 0.000 2.342 1261 I HA 0.260 4.430 4.170 0.000 0.000 0.291 1261 I C -2.330 173.668 176.117 -0.198 0.000 1.010 1261 I CA -3.822 57.321 61.300 -0.262 0.000 1.308 1261 I CB 0.103 37.740 38.000 -0.604 0.000 1.400 1261 I HN -0.247 nan 8.210 nan 0.000 0.488 1262 P HA 0.063 nan 4.420 nan 0.000 0.262 1262 P C 1.048 178.258 177.300 -0.150 0.000 1.182 1262 P CA -0.026 62.976 63.100 -0.163 0.000 0.761 1262 P CB 0.694 32.152 31.700 -0.402 0.000 0.795 1263 I N 3.342 123.922 120.570 0.016 0.000 2.248 1263 I HA -0.249 3.922 4.170 0.000 0.000 0.248 1263 I C 1.962 178.037 176.117 -0.069 0.000 1.107 1263 I CA 1.584 62.898 61.300 0.023 0.000 1.373 1263 I CB -0.937 37.150 38.000 0.145 0.000 1.055 1263 I HN 0.371 nan 8.210 nan 0.000 0.418 1264 F N 0.753 120.466 119.950 -0.394 0.000 2.126 1264 F HA -0.239 4.288 4.527 0.000 0.000 0.299 1264 F C 2.306 177.804 175.800 -0.503 0.000 1.096 1264 F CA 1.539 59.058 58.000 -0.802 0.000 1.255 1264 F CB -0.153 38.193 39.000 -1.090 0.000 0.997 1264 F HN -0.053 nan 8.300 nan 0.000 0.479 1265 I N 0.440 120.700 120.570 -0.517 0.000 2.252 1265 I HA -0.230 3.940 4.170 0.000 0.000 0.245 1265 I C 2.342 178.302 176.117 -0.263 0.000 1.102 1265 I CA 1.296 62.338 61.300 -0.431 0.000 1.385 1265 I CB -1.436 36.367 38.000 -0.328 0.000 1.064 1265 I HN 0.268 nan 8.210 nan 0.000 0.414 1266 E N 0.314 120.367 120.200 -0.245 0.000 2.038 1266 E HA -0.232 4.118 4.350 0.000 0.000 0.195 1266 E C 2.343 178.891 176.600 -0.088 0.000 1.000 1266 E CA 1.087 57.423 56.400 -0.107 0.000 0.803 1266 E CB 0.048 29.679 29.700 -0.114 0.000 0.750 1266 E HN 0.263 nan 8.360 nan 0.000 0.448 1267 R N 0.260 120.664 120.500 -0.159 0.000 2.094 1267 R HA -0.165 4.175 4.340 0.000 0.000 0.239 1267 R C 2.440 178.642 176.300 -0.162 0.000 1.137 1267 R CA 1.272 57.290 56.100 -0.136 0.000 0.943 1267 R CB -1.357 28.848 30.300 -0.158 0.000 0.850 1267 R HN 0.349 nan 8.270 nan 0.000 0.433 1268 C N 0.379 119.464 119.300 -0.358 0.000 2.453 1268 C HA 0.016 4.476 4.460 0.000 0.000 0.277 1268 C C 2.856 177.788 174.990 -0.098 0.000 1.262 1268 C CA 0.219 59.068 59.018 -0.283 0.000 1.718 1268 C CB -0.921 26.515 27.740 -0.506 0.000 2.031 1268 C HN 0.397 nan 8.230 nan 0.000 0.480 1269 I N 0.761 121.241 120.570 -0.151 0.000 2.252 1269 I HA -0.197 3.973 4.170 0.000 0.000 0.245 1269 I C 2.559 178.581 176.117 -0.159 0.000 1.102 1269 I CA 1.623 62.753 61.300 -0.283 0.000 1.385 1269 I CB -0.648 37.113 38.000 -0.399 0.000 1.064 1269 I HN 0.479 nan 8.210 nan 0.000 0.414 1270 E N -0.112 120.064 120.200 -0.041 0.000 2.153 1270 E HA -0.267 4.083 4.350 0.000 0.000 0.194 1270 E C 2.007 178.639 176.600 0.054 0.000 0.988 1270 E CA 1.284 57.693 56.400 0.014 0.000 0.811 1270 E CB -0.122 29.605 29.700 0.046 0.000 0.746 1270 E HN 0.505 nan 8.360 nan 0.000 0.466 1271 Y N 0.776 121.046 120.300 -0.050 0.000 2.286 1271 Y HA -0.082 4.468 4.550 0.000 0.000 0.293 1271 Y C 1.876 177.767 175.900 -0.016 0.000 1.124 1271 Y CA 1.045 59.130 58.100 -0.026 0.000 1.178 1271 Y CB 0.045 38.486 38.460 -0.031 0.000 1.010 1271 Y HN -0.076 nan 8.280 nan 0.000 0.536 1272 I N 0.189 120.776 120.570 0.028 0.000 2.315 1272 I HA -0.243 3.927 4.170 0.000 0.000 0.248 1272 I C 2.097 178.202 176.117 -0.020 0.000 1.117 1272 I CA 1.492 62.779 61.300 -0.021 0.000 1.404 1272 I CB -0.265 37.785 38.000 0.082 0.000 1.071 1272 I HN 0.269 nan 8.210 nan 0.000 0.419 1273 E N 0.580 120.795 120.200 0.024 0.000 2.208 1273 E HA -0.131 4.219 4.350 0.000 0.000 0.193 1273 E C 2.096 178.676 176.600 -0.035 0.000 0.988 1273 E CA 1.072 57.496 56.400 0.040 0.000 0.828 1273 E CB -0.035 29.701 29.700 0.060 0.000 0.763 1273 E HN 0.496 nan 8.360 nan 0.000 0.478 1274 A N -0.113 122.651 122.820 -0.093 0.000 2.195 1274 A HA 0.115 4.436 4.320 0.000 0.000 0.210 1274 A C 1.949 179.415 177.584 -0.197 0.000 1.165 1274 A CA 1.385 53.352 52.037 -0.117 0.000 0.806 1274 A CB -0.095 18.851 19.000 -0.090 0.000 0.847 1274 A HN 0.324 nan 8.150 nan 0.000 0.482 1275 T N -3.086 111.291 114.554 -0.295 0.000 2.980 1275 T HA 0.423 4.774 4.350 0.000 0.000 0.252 1275 T C 1.373 175.954 174.700 -0.199 0.000 0.962 1275 T CA 1.056 62.955 62.100 -0.335 0.000 0.932 1275 T CB 0.174 68.611 68.868 -0.718 0.000 1.188 1275 T HN 0.519 nan 8.240 nan 0.000 0.500 1276 G N 0.319 109.025 108.800 -0.156 0.000 3.695 1276 G HA2 0.391 4.351 3.960 0.000 0.000 0.277 1276 G HA3 0.391 4.351 3.960 0.000 0.000 0.277 1276 G C 1.228 176.089 174.900 -0.065 0.000 1.001 1276 G CA -0.074 44.964 45.100 -0.102 0.000 0.837 1276 G HN 0.367 nan 8.290 nan 0.000 0.492 1277 L N 0.558 121.755 121.223 -0.044 0.000 2.450 1277 L HA -0.004 4.336 4.340 0.000 0.000 0.224 1277 L C 2.043 178.903 176.870 -0.017 0.000 1.149 1277 L CA 0.835 55.663 54.840 -0.020 0.000 0.816 1277 L CB 0.119 42.173 42.059 -0.007 0.000 0.932 1277 L HN 0.176 nan 8.230 nan 0.000 0.449 1278 S N -1.774 113.912 115.700 -0.024 0.000 2.559 1278 S HA 0.018 4.488 4.470 0.000 0.000 0.226 1278 S C 0.840 175.431 174.600 -0.016 0.000 1.000 1278 S CA -0.134 58.057 58.200 -0.015 0.000 0.948 1278 S CB 0.286 63.478 63.200 -0.014 0.000 0.870 1278 S HN 0.498 nan 8.310 nan 0.000 0.497 1279 T N 1.470 116.007 114.554 -0.027 0.000 2.779 1279 T HA 0.278 4.628 4.350 0.000 0.000 0.296 1279 T C -0.183 174.507 174.700 -0.017 0.000 0.938 1279 T CA -0.382 61.702 62.100 -0.026 0.000 1.119 1279 T CB 0.297 69.140 68.868 -0.042 0.000 0.891 1279 T HN 0.167 nan 8.240 nan 0.000 0.526 1280 E N 2.164 122.360 120.200 -0.006 0.000 2.465 1280 E HA 0.287 4.637 4.350 0.000 0.000 0.260 1280 E C 1.424 178.027 176.600 0.005 0.000 0.980 1280 E CA 0.844 57.246 56.400 0.004 0.000 0.927 1280 E CB 0.045 29.749 29.700 0.007 0.000 0.934 1280 E HN 1.127 nan 8.360 nan 0.000 0.459 1281 G N 4.024 112.835 108.800 0.018 0.000 2.187 1281 G HA2 -0.327 3.633 3.960 0.000 0.000 0.261 1281 G HA3 -0.327 3.633 3.960 0.000 0.000 0.261 1281 G C 0.417 175.331 174.900 0.025 0.000 1.000 1281 G CA 0.240 45.358 45.100 0.030 0.000 0.718 1281 G HN 0.649 nan 8.290 nan 0.000 0.519 1282 I N -0.594 119.972 120.570 -0.007 0.000 2.919 1282 I HA 0.071 4.242 4.170 0.000 0.000 0.303 1282 I C 1.759 177.886 176.117 0.018 0.000 1.221 1282 I CA 1.503 62.747 61.300 -0.092 0.000 1.444 1282 I CB 0.083 37.969 38.000 -0.190 0.000 1.331 1282 I HN 0.559 nan 8.210 nan 0.000 0.572 1283 Y N 2.624 122.958 120.300 0.057 0.000 3.707 1283 Y HA -0.402 4.149 4.550 0.000 0.000 0.395 1283 Y C 1.931 177.809 175.900 -0.037 0.000 1.233 1283 Y CA 1.502 59.621 58.100 0.031 0.000 2.151 1283 Y CB -1.264 37.283 38.460 0.145 0.000 0.880 1283 Y HN 0.662 nan 8.280 nan 0.000 0.464 1284 R N 1.306 121.882 120.500 0.126 0.000 2.066 1284 R HA 0.135 4.475 4.340 0.000 0.000 0.224 1284 R C 0.437 176.752 176.300 0.025 0.000 1.122 1284 R CA 1.013 57.148 56.100 0.058 0.000 0.974 1284 R CB 0.021 30.358 30.300 0.062 0.000 0.871 1284 R HN 0.036 nan 8.270 nan 0.000 0.435 1285 V N 1.941 121.868 119.914 0.022 0.000 2.585 1285 V HA -0.011 4.109 4.120 0.000 0.000 0.296 1285 V C 0.349 176.445 176.094 0.003 0.000 1.035 1285 V CA 0.246 62.551 62.300 0.008 0.000 1.084 1285 V CB 1.308 33.133 31.823 0.004 0.000 0.953 1285 V HN 0.268 nan 8.190 nan 0.000 0.483 1286 S N 3.398 119.097 115.700 -0.001 0.000 2.586 1286 S HA 0.682 5.152 4.470 0.000 0.000 0.274 1286 S C 0.322 174.923 174.600 0.002 0.000 1.281 1286 S CA 0.020 58.218 58.200 -0.003 0.000 1.035 1286 S CB 1.123 64.316 63.200 -0.010 0.000 0.962 1286 S HN 1.031 nan 8.310 nan 0.000 0.512 1287 G N 2.326 111.128 108.800 0.004 0.000 2.601 1287 G HA2 0.272 4.232 3.960 0.000 0.000 0.317 1287 G HA3 0.272 4.232 3.960 0.000 0.000 0.317 1287 G C -0.373 174.534 174.900 0.013 0.000 1.246 1287 G CA -0.762 44.345 45.100 0.012 0.000 1.012 1287 G HN 0.758 nan 8.290 nan 0.000 0.494 1288 N N 0.160 118.875 118.700 0.024 0.000 2.417 1288 N HA 0.058 4.798 4.740 0.000 0.000 0.272 1288 N C 1.668 177.188 175.510 0.016 0.000 1.304 1288 N CA 0.615 53.680 53.050 0.025 0.000 0.906 1288 N CB 1.150 39.663 38.487 0.044 0.000 1.135 1288 N HN 0.630 nan 8.380 nan 0.000 0.483 1289 K N 3.268 123.670 120.400 0.004 0.000 2.103 1289 K HA -0.171 4.149 4.320 0.000 0.000 0.207 1289 K C 2.369 178.965 176.600 -0.007 0.000 1.048 1289 K CA 1.975 58.257 56.287 -0.009 0.000 0.930 1289 K CB -1.293 31.200 32.500 -0.013 0.000 0.716 1289 K HN 0.786 nan 8.250 nan 0.000 0.444 1290 S N 1.147 116.852 115.700 0.009 0.000 2.368 1290 S HA -0.113 4.358 4.470 0.000 0.000 0.225 1290 S C 2.285 176.910 174.600 0.041 0.000 1.030 1290 S CA 1.706 59.917 58.200 0.019 0.000 0.999 1290 S CB -0.215 63.000 63.200 0.026 0.000 0.844 1290 S HN 0.560 nan 8.310 nan 0.000 0.459 1291 E N 0.591 120.831 120.200 0.066 0.000 2.150 1291 E HA -0.030 4.320 4.350 0.000 0.000 0.193 1291 E C 2.114 178.742 176.600 0.047 0.000 0.985 1291 E CA 1.156 57.640 56.400 0.139 0.000 0.814 1291 E CB -0.453 29.358 29.700 0.184 0.000 0.752 1291 E HN 0.823 nan 8.360 nan 0.000 0.466 1292 M N -0.080 119.503 119.600 -0.029 0.000 2.098 1292 M HA -0.063 4.417 4.480 0.000 0.000 0.262 1292 M C 2.900 179.121 176.300 -0.133 0.000 1.072 1292 M CA 1.968 57.203 55.300 -0.108 0.000 1.133 1292 M CB -0.690 31.863 32.600 -0.078 0.000 1.344 1292 M HN 0.398 nan 8.290 nan 0.000 0.414 1293 E N 0.454 120.597 120.200 -0.094 0.000 2.130 1293 E HA -0.221 4.129 4.350 0.000 0.000 0.196 1293 E C 2.005 178.561 176.600 -0.074 0.000 0.998 1293 E CA 2.050 58.385 56.400 -0.109 0.000 0.806 1293 E CB -1.135 28.526 29.700 -0.064 0.000 0.738 1293 E HN 0.526 nan 8.360 nan 0.000 0.459 1294 S N -0.289 115.410 115.700 -0.002 0.000 2.343 1294 S HA -0.132 4.339 4.470 0.000 0.000 0.219 1294 S C 2.123 176.776 174.600 0.088 0.000 1.033 1294 S CA 1.578 59.828 58.200 0.082 0.000 1.014 1294 S CB -0.417 62.895 63.200 0.187 0.000 0.915 1294 S HN 0.568 nan 8.310 nan 0.000 0.435 1295 L N 2.171 123.368 121.223 -0.042 0.000 2.043 1295 L HA -0.093 4.247 4.340 0.000 0.000 0.212 1295 L C 2.843 179.687 176.870 -0.043 0.000 1.075 1295 L CA 2.960 57.664 54.840 -0.226 0.000 0.752 1295 L CB -1.742 39.844 42.059 -0.789 0.000 0.891 1295 L HN 0.576 nan 8.230 nan 0.000 0.432 1296 Q N -0.670 119.017 119.800 -0.189 0.000 2.079 1296 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 1296 Q C 2.501 178.458 176.000 -0.071 0.000 0.974 1296 Q CA 2.829 58.389 55.803 -0.406 0.000 0.840 1296 Q CB -1.270 26.902 28.738 -0.943 0.000 0.898 1296 Q HN 0.660 nan 8.270 nan 0.000 0.430 1297 R N 0.915 121.391 120.500 -0.039 0.000 2.080 1297 R HA -0.192 4.148 4.340 0.000 0.000 0.236 1297 R C 2.313 178.686 176.300 0.121 0.000 1.137 1297 R CA 2.008 58.141 56.100 0.055 0.000 0.943 1297 R CB -1.297 29.023 30.300 0.033 0.000 0.846 1297 R HN 0.849 nan 8.270 nan 0.000 0.431 1298 Q N -1.266 118.617 119.800 0.139 0.000 2.124 1298 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 1298 Q C 2.116 178.224 176.000 0.179 0.000 0.977 1298 Q CA 1.599 57.496 55.803 0.157 0.000 0.850 1298 Q CB -0.245 28.617 28.738 0.207 0.000 0.901 1298 Q HN 0.670 nan 8.270 nan 0.000 0.429 1299 F N 2.054 122.063 119.950 0.099 0.000 2.186 1299 F HA -0.190 4.337 4.527 0.000 0.000 0.299 1299 F C 1.829 177.678 175.800 0.082 0.000 1.090 1299 F CA 1.418 59.472 58.000 0.090 0.000 1.307 1299 F CB -0.052 39.020 39.000 0.120 0.000 1.019 1299 F HN -0.004 nan 8.300 nan 0.000 0.489 1300 D N 0.070 120.652 120.400 0.302 0.000 2.149 1300 D HA -0.199 4.441 4.640 0.000 0.000 0.198 1300 D C 2.104 178.471 176.300 0.112 0.000 0.990 1300 D CA 1.386 55.534 54.000 0.247 0.000 0.839 1300 D CB -0.151 40.827 40.800 0.297 0.000 0.948 1300 D HN 0.491 nan 8.370 nan 0.000 0.460 1301 Q N -0.257 119.577 119.800 0.056 0.000 1.990 1301 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 1301 Q C 0.482 176.432 176.000 -0.084 0.000 0.980 1301 Q CA 1.147 56.947 55.803 -0.004 0.000 0.832 1301 Q CB 0.061 28.805 28.738 0.010 0.000 0.897 1301 Q HN 0.451 nan 8.270 nan 0.000 0.427 1302 D N -1.548 118.786 120.400 -0.109 0.000 2.780 1302 D HA 0.066 4.706 4.640 0.000 0.000 0.242 1302 D C -0.276 175.850 176.300 -0.291 0.000 1.135 1302 D CA -0.497 53.389 54.000 -0.190 0.000 0.859 1302 D CB 1.145 41.863 40.800 -0.137 0.000 1.530 1302 D HN 0.032 nan 8.370 nan 0.000 0.493 1303 H N 1.882 120.585 119.070 -0.612 0.000 2.547 1303 H HA 0.136 4.692 4.556 0.000 0.000 0.266 1303 H C 0.451 175.517 175.328 -0.436 0.000 0.988 1303 H CA 0.270 55.749 56.048 -0.948 0.000 1.147 1303 H CB -0.226 29.139 29.762 -0.661 0.000 1.365 1303 H HN 0.501 nan 8.280 nan 0.000 0.589 1304 N N 0.224 118.845 118.700 -0.131 0.000 2.314 1304 N HA 0.041 4.781 4.740 0.000 0.000 0.200 1304 N C -0.106 175.404 175.510 0.001 0.000 1.135 1304 N CA -0.230 52.798 53.050 -0.036 0.000 0.835 1304 N CB 0.449 38.915 38.487 -0.035 0.000 0.989 1304 N HN 0.074 nan 8.380 nan 0.000 0.478 1305 L N 1.634 122.856 121.223 -0.001 0.000 2.628 1305 L HA 0.026 4.366 4.340 0.000 0.000 0.292 1305 L C 0.061 176.989 176.870 0.095 0.000 1.250 1305 L CA 0.810 55.696 54.840 0.076 0.000 0.892 1305 L CB -0.188 41.977 42.059 0.176 0.000 1.138 1305 L HN 0.196 nan 8.230 nan 0.000 0.502 1306 D N 4.447 124.888 120.400 0.068 0.000 2.427 1306 D HA 0.556 5.196 4.640 0.000 0.000 0.226 1306 D C 0.904 177.218 176.300 0.023 0.000 1.076 1306 D CA 0.064 54.092 54.000 0.047 0.000 0.849 1306 D CB 1.175 41.999 40.800 0.041 0.000 1.052 1306 D HN 1.003 nan 8.370 nan 0.000 0.515 1307 L N 0.735 121.920 121.223 -0.063 0.000 2.275 1307 L HA 0.365 4.705 4.340 0.000 0.000 0.215 1307 L C 2.908 179.665 176.870 -0.189 0.000 1.119 1307 L CA 2.490 57.188 54.840 -0.236 0.000 0.790 1307 L CB -1.343 40.245 42.059 -0.786 0.000 0.919 1307 L HN 0.915 nan 8.230 nan 0.000 0.443 1308 A N 0.126 122.952 122.820 0.010 0.000 1.858 1308 A HA -0.016 4.305 4.320 0.000 0.000 0.216 1308 A C 2.292 179.921 177.584 0.075 0.000 1.190 1308 A CA 1.947 54.081 52.037 0.162 0.000 0.617 1308 A CB -0.947 18.152 19.000 0.165 0.000 0.827 1308 A HN 1.115 nan 8.150 nan 0.000 0.443 1309 E N -1.014 119.208 120.200 0.037 0.000 2.505 1309 E HA 0.266 4.616 4.350 0.000 0.000 0.197 1309 E C 1.262 177.845 176.600 -0.029 0.000 1.111 1309 E CA 1.536 57.942 56.400 0.010 0.000 0.887 1309 E CB -1.213 28.494 29.700 0.012 0.000 0.913 1309 E HN 0.868 nan 8.360 nan 0.000 0.517 1310 K N -1.432 118.934 120.400 -0.056 0.000 2.477 1310 K HA 0.494 4.814 4.320 0.000 0.000 0.208 1310 K C 0.980 177.371 176.600 -0.348 0.000 1.117 1310 K CA 1.338 57.513 56.287 -0.188 0.000 1.039 1310 K CB -1.131 31.291 32.500 -0.130 0.000 0.937 1310 K HN 1.214 nan 8.250 nan 0.000 0.570 1311 D N -0.158 120.152 120.400 -0.149 0.000 2.689 1311 D HA -0.144 4.496 4.640 0.000 0.000 0.237 1311 D C -0.143 176.072 176.300 -0.142 0.000 1.148 1311 D CA 0.942 54.882 54.000 -0.101 0.000 0.656 1311 D CB -2.760 37.976 40.800 -0.107 0.000 1.050 1311 D HN 0.639 nan 8.370 nan 0.000 0.426 1312 F N 0.281 120.244 119.950 0.022 0.000 2.394 1312 F HA 0.477 5.004 4.527 0.000 0.000 0.340 1312 F C 1.709 177.561 175.800 0.086 0.000 1.105 1312 F CA -0.405 57.609 58.000 0.023 0.000 1.124 1312 F CB 1.797 40.773 39.000 -0.040 0.000 1.145 1312 F HN 0.175 nan 8.300 nan 0.000 0.505 1313 T N 2.577 117.304 114.554 0.289 0.000 2.939 1313 T HA -0.079 4.271 4.350 0.000 0.000 0.319 1313 T C 1.167 175.987 174.700 0.201 0.000 1.082 1313 T CA -0.294 61.919 62.100 0.188 0.000 1.133 1313 T CB 1.315 70.260 68.868 0.128 0.000 1.019 1313 T HN 0.601 nan 8.240 nan 0.000 0.548 1314 V N 2.543 122.544 119.914 0.146 0.000 2.343 1314 V HA -0.179 3.941 4.120 0.000 0.000 0.247 1314 V C 2.161 178.278 176.094 0.037 0.000 1.051 1314 V CA 1.832 64.199 62.300 0.111 0.000 1.036 1314 V CB -0.534 31.294 31.823 0.009 0.000 0.654 1314 V HN 0.747 nan 8.190 nan 0.000 0.451 1315 N N -0.080 118.628 118.700 0.014 0.000 2.223 1315 N HA -0.128 4.612 4.740 0.000 0.000 0.185 1315 N C 1.808 177.323 175.510 0.007 0.000 1.016 1315 N CA 1.970 55.012 53.050 -0.014 0.000 0.863 1315 N CB -0.479 38.006 38.487 -0.004 0.000 0.983 1315 N HN 0.537 nan 8.380 nan 0.000 0.429 1316 T N 0.769 115.346 114.554 0.039 0.000 2.777 1316 T HA -0.035 4.315 4.350 0.000 0.000 0.266 1316 T C 2.147 176.821 174.700 -0.043 0.000 1.040 1316 T CA 0.789 62.898 62.100 0.016 0.000 1.141 1316 T CB -0.158 68.756 68.868 0.077 0.000 0.868 1316 T HN -0.015 nan 8.240 nan 0.000 0.444 1317 V N 1.594 121.494 119.914 -0.024 0.000 2.427 1317 V HA -0.093 4.027 4.120 0.000 0.000 0.248 1317 V C 2.831 178.929 176.094 0.007 0.000 1.051 1317 V CA 1.462 63.729 62.300 -0.055 0.000 1.048 1317 V CB -1.170 30.675 31.823 0.036 0.000 0.666 1317 V HN 0.501 nan 8.190 nan 0.000 0.456 1318 A N 0.864 123.693 122.820 0.015 0.000 1.858 1318 A HA -0.074 4.247 4.320 0.000 0.000 0.216 1318 A C 2.444 180.144 177.584 0.194 0.000 1.190 1318 A CA 1.914 53.983 52.037 0.052 0.000 0.617 1318 A CB -1.308 17.520 19.000 -0.286 0.000 0.827 1318 A HN 0.505 nan 8.150 nan 0.000 0.443 1319 G N -0.707 108.148 108.800 0.091 0.000 2.432 1319 G HA2 0.034 3.994 3.960 0.000 0.000 0.219 1319 G HA3 0.034 3.994 3.960 0.000 0.000 0.219 1319 G C 1.618 176.574 174.900 0.092 0.000 1.135 1319 G CA 1.349 46.498 45.100 0.082 0.000 0.767 1319 G HN 0.816 nan 8.290 nan 0.000 0.550 1320 A N 0.158 123.025 122.820 0.079 0.000 2.014 1320 A HA 0.200 4.520 4.320 0.000 0.000 0.218 1320 A C 2.200 179.966 177.584 0.304 0.000 1.163 1320 A CA 1.555 53.667 52.037 0.125 0.000 0.652 1320 A CB -0.275 18.776 19.000 0.086 0.000 0.808 1320 A HN 0.367 nan 8.150 nan 0.000 0.449 1321 M N -0.261 119.481 119.600 0.236 0.000 2.156 1321 M HA -0.067 4.413 4.480 0.000 0.000 0.264 1321 M C 1.765 178.321 176.300 0.427 0.000 1.067 1321 M CA 1.688 57.152 55.300 0.274 0.000 1.131 1321 M CB -0.551 32.173 32.600 0.207 0.000 1.368 1321 M HN 0.332 nan 8.290 nan 0.000 0.416 1322 K N -0.426 120.206 120.400 0.385 0.000 2.057 1322 K HA -0.142 4.178 4.320 0.000 0.000 0.207 1322 K C 2.123 178.887 176.600 0.275 0.000 1.049 1322 K CA 1.677 58.164 56.287 0.333 0.000 0.931 1322 K CB -0.287 32.239 32.500 0.043 0.000 0.714 1322 K HN 0.330 nan 8.250 nan 0.000 0.440 1323 S N 0.689 116.501 115.700 0.187 0.000 2.383 1323 S HA -0.187 4.283 4.470 0.000 0.000 0.229 1323 S C 1.723 176.395 174.600 0.119 0.000 1.030 1323 S CA 1.113 59.371 58.200 0.096 0.000 1.002 1323 S CB -0.353 62.855 63.200 0.013 0.000 0.829 1323 S HN 0.365 nan 8.310 nan 0.000 0.467 1324 F N 1.061 121.052 119.950 0.070 0.000 2.126 1324 F HA -0.095 4.433 4.527 0.000 0.000 0.299 1324 F C 1.506 177.256 175.800 -0.083 0.000 1.096 1324 F CA 1.654 59.667 58.000 0.021 0.000 1.255 1324 F CB -0.469 38.543 39.000 0.020 0.000 0.997 1324 F HN 0.264 nan 8.300 nan 0.000 0.479 1325 F N 0.663 120.720 119.950 0.179 0.000 2.206 1325 F HA -0.088 4.439 4.527 0.000 0.000 0.298 1325 F C 2.805 178.558 175.800 -0.079 0.000 1.090 1325 F CA 1.296 59.315 58.000 0.032 0.000 1.323 1325 F CB -1.205 37.911 39.000 0.195 0.000 1.028 1325 F HN 0.051 nan 8.300 nan 0.000 0.492 1326 S N -0.887 114.883 115.700 0.117 0.000 2.522 1326 S HA -0.079 4.391 4.470 0.000 0.000 0.227 1326 S C 1.489 176.060 174.600 -0.047 0.000 0.986 1326 S CA 0.742 58.952 58.200 0.017 0.000 0.929 1326 S CB -0.423 62.777 63.200 0.000 0.000 0.769 1326 S HN 0.468 nan 8.310 nan 0.000 0.529 1327 E N 0.546 120.685 120.200 -0.102 0.000 2.447 1327 E HA 0.266 4.617 4.350 0.000 0.000 0.195 1327 E C -0.110 176.374 176.600 -0.193 0.000 1.028 1327 E CA -0.256 56.065 56.400 -0.132 0.000 0.876 1327 E CB 0.045 29.675 29.700 -0.116 0.000 0.885 1327 E HN 0.495 nan 8.360 nan 0.000 0.500 1328 L N 2.108 123.168 121.223 -0.272 0.000 2.490 1328 L HA -0.011 4.330 4.340 0.000 0.000 0.274 1328 L C -1.473 175.313 176.870 -0.140 0.000 1.201 1328 L CA -1.095 53.586 54.840 -0.265 0.000 0.869 1328 L CB 0.289 42.204 42.059 -0.240 0.000 1.123 1328 L HN -0.085 nan 8.230 nan 0.000 0.484 1329 P HA -0.126 nan 4.420 nan 0.000 0.216 1329 P C -0.462 176.812 177.300 -0.044 0.000 1.153 1329 P CA 1.393 64.453 63.100 -0.067 0.000 0.858 1329 P CB 0.206 31.868 31.700 -0.062 0.000 0.789 1330 D N -1.222 119.139 120.400 -0.064 0.000 2.481 1330 D HA 0.244 4.884 4.640 0.000 0.000 0.244 1330 D C -2.487 173.733 176.300 -0.133 0.000 1.057 1330 D CA -1.973 51.982 54.000 -0.075 0.000 0.848 1330 D CB 1.161 41.920 40.800 -0.068 0.000 1.388 1330 D HN 0.005 nan 8.370 nan 0.000 0.475 1331 P HA -0.036 nan 4.420 nan 0.000 0.267 1331 P C 1.055 178.228 177.300 -0.212 0.000 1.200 1331 P CA -0.532 62.417 63.100 -0.253 0.000 0.772 1331 P CB 1.245 32.652 31.700 -0.489 0.000 0.855 1332 L N 4.213 125.374 121.223 -0.104 0.000 2.013 1332 L HA -0.116 4.224 4.340 0.000 0.000 0.212 1332 L C 0.762 177.504 176.870 -0.212 0.000 1.073 1332 L CA 1.840 56.643 54.840 -0.062 0.000 0.753 1332 L CB -0.506 41.533 42.059 -0.033 0.000 0.890 1332 L HN 0.120 nan 8.230 nan 0.000 0.432 1333 V N 2.062 121.782 119.914 -0.325 0.000 2.353 1333 V HA 0.245 4.366 4.120 0.000 0.000 0.264 1333 V C -2.094 173.681 176.094 -0.532 0.000 1.049 1333 V CA -1.531 60.471 62.300 -0.498 0.000 0.896 1333 V CB 0.210 31.758 31.823 -0.458 0.000 1.025 1333 V HN 0.180 nan 8.190 nan 0.000 0.475 1334 P HA 0.101 nan 4.420 nan 0.000 0.269 1334 P C 0.179 177.252 177.300 -0.377 0.000 1.209 1334 P CA -0.008 62.817 63.100 -0.458 0.000 0.776 1334 P CB 0.462 31.937 31.700 -0.375 0.000 0.876 1335 Y N 1.693 121.899 120.300 -0.157 0.000 2.165 1335 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 1335 Y C 2.316 178.162 175.900 -0.089 0.000 1.155 1335 Y CA 1.971 60.005 58.100 -0.110 0.000 1.164 1335 Y CB -1.152 37.259 38.460 -0.082 0.000 0.978 1335 Y HN 0.449 nan 8.280 nan 0.000 0.513 1336 N N -0.225 118.503 118.700 0.046 0.000 2.104 1336 N HA -0.192 4.548 4.740 0.000 0.000 0.190 1336 N C 1.530 177.023 175.510 -0.029 0.000 1.024 1336 N CA 1.786 54.840 53.050 0.007 0.000 0.853 1336 N CB -0.696 37.782 38.487 -0.015 0.000 1.008 1336 N HN 0.271 nan 8.380 nan 0.000 0.424 1337 M N 1.200 120.719 119.600 -0.135 0.000 2.213 1337 M HA -0.049 4.431 4.480 0.000 0.000 0.263 1337 M C 2.087 178.369 176.300 -0.029 0.000 1.062 1337 M CA 1.170 56.377 55.300 -0.155 0.000 1.105 1337 M CB -1.011 31.255 32.600 -0.557 0.000 1.385 1337 M HN 0.301 nan 8.290 nan 0.000 0.417 1338 Q N 0.040 119.827 119.800 -0.023 0.000 2.084 1338 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 1338 Q C 2.129 178.211 176.000 0.138 0.000 0.978 1338 Q CA 1.282 57.141 55.803 0.092 0.000 0.844 1338 Q CB -0.235 28.580 28.738 0.129 0.000 0.898 1338 Q HN 0.520 nan 8.270 nan 0.000 0.426 1339 I N 1.282 121.915 120.570 0.106 0.000 2.127 1339 I HA -0.299 3.871 4.170 0.000 0.000 0.241 1339 I C 1.692 177.861 176.117 0.087 0.000 1.075 1339 I CA 1.213 62.568 61.300 0.092 0.000 1.334 1339 I CB -0.431 37.610 38.000 0.068 0.000 1.040 1339 I HN 0.106 nan 8.210 nan 0.000 0.405 1340 D N 1.028 121.480 120.400 0.087 0.000 2.117 1340 D HA -0.131 4.510 4.640 0.000 0.000 0.197 1340 D C 2.397 178.775 176.300 0.130 0.000 0.987 1340 D CA 1.205 55.266 54.000 0.101 0.000 0.829 1340 D CB -0.365 40.499 40.800 0.107 0.000 0.961 1340 D HN 0.306 nan 8.370 nan 0.000 0.460 1341 L N 0.473 121.791 121.223 0.158 0.000 2.012 1341 L HA -0.180 4.160 4.340 0.000 0.000 0.210 1341 L C 2.569 179.525 176.870 0.144 0.000 1.073 1341 L CA 0.826 55.781 54.840 0.192 0.000 0.748 1341 L CB -0.433 41.769 42.059 0.239 0.000 0.891 1341 L HN -0.038 nan 8.230 nan 0.000 0.431 1342 V N -0.647 119.330 119.914 0.104 0.000 2.407 1342 V HA -0.225 3.895 4.120 0.000 0.000 0.248 1342 V C 2.530 178.677 176.094 0.088 0.000 1.055 1342 V CA 1.491 63.821 62.300 0.049 0.000 1.049 1342 V CB -0.474 31.339 31.823 -0.017 0.000 0.662 1342 V HN 0.418 nan 8.190 nan 0.000 0.455 1343 E N 0.510 120.760 120.200 0.082 0.000 2.031 1343 E HA -0.194 4.157 4.350 0.000 0.000 0.193 1343 E C 2.437 179.083 176.600 0.078 0.000 0.994 1343 E CA 1.580 58.021 56.400 0.069 0.000 0.800 1343 E CB -0.608 29.130 29.700 0.062 0.000 0.752 1343 E HN 0.547 nan 8.360 nan 0.000 0.447 1344 A N 1.078 123.960 122.820 0.103 0.000 1.917 1344 A HA -0.260 4.060 4.320 0.000 0.000 0.219 1344 A C 2.028 179.670 177.584 0.096 0.000 1.182 1344 A CA 2.174 54.273 52.037 0.103 0.000 0.633 1344 A CB -1.022 18.058 19.000 0.133 0.000 0.819 1344 A HN 0.360 nan 8.150 nan 0.000 0.448 1345 H N 0.163 119.241 119.070 0.014 0.000 2.518 1345 H HA -0.074 4.482 4.556 0.000 0.000 0.294 1345 H C 1.771 177.085 175.328 -0.022 0.000 1.083 1345 H CA 1.917 57.957 56.048 -0.013 0.000 1.264 1345 H CB -0.131 29.611 29.762 -0.033 0.000 1.370 1345 H HN 0.530 nan 8.280 nan 0.000 0.560 1346 K N 0.002 120.365 120.400 -0.061 0.000 2.148 1346 K HA -0.027 4.293 4.320 0.000 0.000 0.204 1346 K C 0.329 176.855 176.600 -0.124 0.000 1.050 1346 K CA 0.687 56.909 56.287 -0.108 0.000 0.942 1346 K CB 0.101 32.581 32.500 -0.034 0.000 0.724 1346 K HN 0.318 nan 8.250 nan 0.000 0.446 1347 I N 2.317 122.837 120.570 -0.082 0.000 2.664 1347 I HA -0.143 4.027 4.170 0.000 0.000 0.284 1347 I C 1.734 177.787 176.117 -0.106 0.000 1.154 1347 I CA 0.144 61.405 61.300 -0.065 0.000 1.402 1347 I CB 0.373 38.360 38.000 -0.022 0.000 1.395 1347 I HN 0.278 nan 8.210 nan 0.000 0.545 1348 N N 5.042 123.687 118.700 -0.092 0.000 2.300 1348 N HA -0.136 4.604 4.740 0.000 0.000 0.179 1348 N C 0.753 176.214 175.510 -0.082 0.000 1.016 1348 N CA 0.610 53.599 53.050 -0.101 0.000 0.876 1348 N CB -0.129 38.311 38.487 -0.079 0.000 0.979 1348 N HN 0.792 nan 8.380 nan 0.000 0.432 1349 D N -1.172 119.191 120.400 -0.062 0.000 2.390 1349 D HA 0.205 4.845 4.640 0.000 0.000 0.249 1349 D C 1.299 177.557 176.300 -0.071 0.000 1.144 1349 D CA -0.404 53.562 54.000 -0.056 0.000 0.880 1349 D CB 1.127 41.905 40.800 -0.036 0.000 1.182 1349 D HN 0.224 nan 8.370 nan 0.000 0.451 1350 R N 2.993 123.441 120.500 -0.087 0.000 2.066 1350 R HA -0.129 4.211 4.340 0.000 0.000 0.232 1350 R C 1.724 177.920 176.300 -0.173 0.000 1.131 1350 R CA 1.967 57.994 56.100 -0.122 0.000 0.955 1350 R CB -0.428 29.796 30.300 -0.126 0.000 0.851 1350 R HN 0.753 nan 8.270 nan 0.000 0.432 1351 E N -0.453 119.649 120.200 -0.164 0.000 2.051 1351 E HA -0.224 4.126 4.350 0.000 0.000 0.192 1351 E C 1.742 178.273 176.600 -0.115 0.000 0.991 1351 E CA 1.072 57.339 56.400 -0.222 0.000 0.799 1351 E CB 0.032 29.662 29.700 -0.116 0.000 0.748 1351 E HN 0.305 nan 8.360 nan 0.000 0.449 1352 Q N 0.777 120.583 119.800 0.010 0.000 2.077 1352 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 1352 Q C 2.106 178.139 176.000 0.056 0.000 0.989 1352 Q CA 1.550 57.405 55.803 0.088 0.000 0.853 1352 Q CB -0.397 28.364 28.738 0.040 0.000 0.907 1352 Q HN 0.268 nan 8.270 nan 0.000 0.418 1353 K N 0.436 120.827 120.400 -0.016 0.000 2.063 1353 K HA -0.124 4.196 4.320 0.000 0.000 0.208 1353 K C 2.228 178.835 176.600 0.011 0.000 1.048 1353 K CA 0.950 57.233 56.287 -0.007 0.000 0.928 1353 K CB -0.112 32.360 32.500 -0.046 0.000 0.713 1353 K HN 0.131 nan 8.250 nan 0.000 0.442 1354 L N -0.365 120.789 121.223 -0.115 0.000 2.093 1354 L HA -0.166 4.174 4.340 0.000 0.000 0.208 1354 L C 2.210 179.123 176.870 0.072 0.000 1.085 1354 L CA 1.325 56.075 54.840 -0.150 0.000 0.755 1354 L CB -0.457 41.190 42.059 -0.686 0.000 0.904 1354 L HN 0.337 nan 8.230 nan 0.000 0.435 1355 H N -0.600 118.554 119.070 0.139 0.000 2.321 1355 H HA -0.127 4.430 4.556 0.000 0.000 0.300 1355 H C 2.352 177.780 175.328 0.166 0.000 1.087 1355 H CA 1.256 57.423 56.048 0.198 0.000 1.319 1355 H CB -0.073 29.761 29.762 0.121 0.000 1.379 1355 H HN 0.356 nan 8.280 nan 0.000 0.501 1356 A N 0.904 123.870 122.820 0.243 0.000 1.892 1356 A HA -0.202 4.118 4.320 0.000 0.000 0.218 1356 A C 2.341 180.049 177.584 0.208 0.000 1.188 1356 A CA 1.700 53.846 52.037 0.183 0.000 0.631 1356 A CB -0.926 18.152 19.000 0.130 0.000 0.822 1356 A HN 0.323 nan 8.150 nan 0.000 0.447 1357 L N -0.981 120.384 121.223 0.236 0.000 2.017 1357 L HA -0.182 4.158 4.340 0.000 0.000 0.208 1357 L C 2.644 179.735 176.870 0.369 0.000 1.073 1357 L CA 1.918 56.919 54.840 0.270 0.000 0.745 1357 L CB -0.368 41.798 42.059 0.180 0.000 0.894 1357 L HN 0.421 nan 8.230 nan 0.000 0.432 1358 K N -0.299 120.389 120.400 0.479 0.000 2.147 1358 K HA -0.194 4.126 4.320 0.000 0.000 0.205 1358 K C 2.062 178.792 176.600 0.218 0.000 1.049 1358 K CA 1.030 57.547 56.287 0.384 0.000 0.936 1358 K CB 0.136 32.748 32.500 0.186 0.000 0.722 1358 K HN 0.199 nan 8.250 nan 0.000 0.446 1359 E N 0.316 120.640 120.200 0.207 0.000 2.051 1359 E HA -0.153 4.197 4.350 0.000 0.000 0.192 1359 E C 2.038 178.737 176.600 0.166 0.000 0.991 1359 E CA 1.098 57.591 56.400 0.155 0.000 0.799 1359 E CB -0.205 29.579 29.700 0.139 0.000 0.748 1359 E HN 0.108 nan 8.360 nan 0.000 0.449 1360 V N 1.626 121.663 119.914 0.205 0.000 2.332 1360 V HA -0.254 3.867 4.120 0.000 0.000 0.248 1360 V C 2.546 178.825 176.094 0.308 0.000 1.055 1360 V CA 1.463 63.914 62.300 0.253 0.000 1.038 1360 V CB -0.552 31.446 31.823 0.291 0.000 0.651 1360 V HN 0.186 nan 8.190 nan 0.000 0.450 1361 L N 0.136 121.472 121.223 0.189 0.000 2.127 1361 L HA -0.171 4.169 4.340 0.000 0.000 0.211 1361 L C 2.301 179.219 176.870 0.080 0.000 1.089 1361 L CA 1.886 56.684 54.840 -0.071 0.000 0.757 1361 L CB -0.700 41.331 42.059 -0.046 0.000 0.899 1361 L HN 0.255 nan 8.230 nan 0.000 0.434 1362 K N -0.803 119.666 120.400 0.116 0.000 2.283 1362 K HA -0.100 4.220 4.320 0.000 0.000 0.202 1362 K C 1.676 178.342 176.600 0.111 0.000 1.048 1362 K CA 0.935 57.260 56.287 0.064 0.000 0.948 1362 K CB -0.015 32.516 32.500 0.052 0.000 0.742 1362 K HN 0.312 nan 8.250 nan 0.000 0.458 1363 K N 0.109 120.631 120.400 0.205 0.000 2.444 1363 K HA 0.071 4.391 4.320 0.000 0.000 0.193 1363 K C -0.178 176.569 176.600 0.245 0.000 1.024 1363 K CA -0.134 56.263 56.287 0.184 0.000 1.077 1363 K CB 0.184 32.773 32.500 0.149 0.000 0.833 1363 K HN -0.056 nan 8.250 nan 0.000 0.517 1364 F N 2.570 122.548 119.950 0.046 0.000 2.572 1364 F HA 0.055 4.582 4.527 0.000 0.000 0.370 1364 F C -1.687 174.137 175.800 0.040 0.000 1.103 1364 F CA -2.439 55.589 58.000 0.048 0.000 1.286 1364 F CB -0.279 38.805 39.000 0.139 0.000 1.105 1364 F HN -0.094 nan 8.300 nan 0.000 0.583 1365 P HA -0.052 nan 4.420 nan 0.000 0.264 1365 P C 0.604 178.005 177.300 0.168 0.000 1.183 1365 P CA 0.151 63.302 63.100 0.086 0.000 0.763 1365 P CB 0.527 32.236 31.700 0.016 0.000 0.807 1366 K N 2.586 123.061 120.400 0.125 0.000 2.097 1366 K HA -0.218 4.102 4.320 0.000 0.000 0.206 1366 K C 1.375 178.080 176.600 0.175 0.000 1.049 1366 K CA 1.617 57.991 56.287 0.146 0.000 0.933 1366 K CB -0.003 32.546 32.500 0.081 0.000 0.717 1366 K HN 0.301 nan 8.250 nan 0.000 0.442 1367 E N 0.686 120.960 120.200 0.124 0.000 2.058 1367 E HA -0.193 4.157 4.350 0.000 0.000 0.194 1367 E C 1.659 178.353 176.600 0.155 0.000 0.997 1367 E CA 1.968 58.436 56.400 0.113 0.000 0.801 1367 E CB -0.267 29.476 29.700 0.073 0.000 0.746 1367 E HN 0.411 nan 8.360 nan 0.000 0.450 1368 N N -0.633 118.169 118.700 0.169 0.000 2.142 1368 N HA -0.138 4.602 4.740 0.000 0.000 0.186 1368 N C 1.660 177.362 175.510 0.321 0.000 1.023 1368 N CA 1.370 54.540 53.050 0.200 0.000 0.852 1368 N CB -0.405 38.146 38.487 0.106 0.000 0.998 1368 N HN 0.299 nan 8.380 nan 0.000 0.424 1369 H N 0.834 120.084 119.070 0.300 0.000 2.352 1369 H HA -0.052 4.504 4.556 0.000 0.000 0.299 1369 H C 1.495 176.954 175.328 0.219 0.000 1.097 1369 H CA 1.563 57.792 56.048 0.302 0.000 1.311 1369 H CB 0.201 30.107 29.762 0.240 0.000 1.377 1369 H HN 0.090 nan 8.280 nan 0.000 0.504 1370 E N 0.071 120.442 120.200 0.284 0.000 2.031 1370 E HA -0.121 4.229 4.350 0.000 0.000 0.193 1370 E C 2.622 179.276 176.600 0.090 0.000 0.994 1370 E CA 1.223 57.725 56.400 0.169 0.000 0.800 1370 E CB -0.572 29.219 29.700 0.152 0.000 0.752 1370 E HN 0.396 nan 8.360 nan 0.000 0.447 1371 V N 1.289 121.283 119.914 0.133 0.000 2.343 1371 V HA -0.227 3.893 4.120 0.000 0.000 0.247 1371 V C 2.208 178.369 176.094 0.111 0.000 1.051 1371 V CA 1.660 64.053 62.300 0.157 0.000 1.036 1371 V CB -0.629 31.352 31.823 0.262 0.000 0.654 1371 V HN 0.106 nan 8.190 nan 0.000 0.451 1372 F N 1.224 121.117 119.950 -0.095 0.000 2.095 1372 F HA -0.195 4.333 4.527 0.000 0.000 0.298 1372 F C 2.497 178.026 175.800 -0.451 0.000 1.104 1372 F CA 2.200 60.052 58.000 -0.246 0.000 1.232 1372 F CB -0.413 38.467 39.000 -0.201 0.000 0.987 1372 F HN 0.009 nan 8.300 nan 0.000 0.475 1373 K N -0.989 119.076 120.400 -0.559 0.000 2.020 1373 K HA -0.303 4.017 4.320 0.000 0.000 0.212 1373 K C 2.298 178.495 176.600 -0.670 0.000 1.050 1373 K CA 2.066 57.702 56.287 -1.085 0.000 0.929 1373 K CB -0.922 31.193 32.500 -0.641 0.000 0.714 1373 K HN 0.387 nan 8.250 nan 0.000 0.443 1374 Y N 1.318 121.379 120.300 -0.398 0.000 2.097 1374 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 1374 Y C 2.082 177.825 175.900 -0.262 0.000 1.152 1374 Y CA 1.855 59.807 58.100 -0.247 0.000 1.136 1374 Y CB -0.373 38.015 38.460 -0.120 0.000 0.975 1374 Y HN -0.134 nan 8.280 nan 0.000 0.498 1375 V N 0.261 120.094 119.914 -0.135 0.000 2.287 1375 V HA -0.346 3.774 4.120 0.000 0.000 0.248 1375 V C 2.349 178.157 176.094 -0.477 0.000 1.053 1375 V CA 1.827 63.969 62.300 -0.264 0.000 1.027 1375 V CB -0.743 30.878 31.823 -0.337 0.000 0.646 1375 V HN 0.421 nan 8.190 nan 0.000 0.447 1376 I N 1.079 121.242 120.570 -0.678 0.000 2.179 1376 I HA -0.192 3.978 4.170 0.000 0.000 0.242 1376 I C 2.658 178.504 176.117 -0.451 0.000 1.088 1376 I CA 2.157 63.060 61.300 -0.662 0.000 1.357 1376 I CB -1.503 35.985 38.000 -0.852 0.000 1.051 1376 I HN 0.432 nan 8.210 nan 0.000 0.409 1377 S N -0.042 115.393 115.700 -0.443 0.000 2.368 1377 S HA -0.276 4.195 4.470 0.000 0.000 0.225 1377 S C 1.975 176.426 174.600 -0.247 0.000 1.030 1377 S CA 1.486 59.528 58.200 -0.264 0.000 0.999 1377 S CB -0.916 62.166 63.200 -0.196 0.000 0.844 1377 S HN 0.551 nan 8.310 nan 0.000 0.459 1378 H N 2.336 121.167 119.070 -0.399 0.000 2.289 1378 H HA -0.016 4.540 4.556 0.000 0.000 0.296 1378 H C 1.815 176.981 175.328 -0.269 0.000 1.091 1378 H CA 1.892 57.738 56.048 -0.337 0.000 1.274 1378 H CB -0.674 28.867 29.762 -0.368 0.000 1.364 1378 H HN 0.318 nan 8.280 nan 0.000 0.490 1379 L N 0.259 121.164 121.223 -0.529 0.000 2.083 1379 L HA -0.194 4.146 4.340 0.000 0.000 0.209 1379 L C 2.662 179.298 176.870 -0.390 0.000 1.083 1379 L CA 1.504 56.026 54.840 -0.530 0.000 0.752 1379 L CB -0.661 41.079 42.059 -0.532 0.000 0.899 1379 L HN 0.527 nan 8.230 nan 0.000 0.433 1380 N N 0.816 119.308 118.700 -0.346 0.000 2.104 1380 N HA -0.265 4.475 4.740 0.000 0.000 0.190 1380 N C 1.914 177.059 175.510 -0.607 0.000 1.024 1380 N CA 1.535 54.369 53.050 -0.360 0.000 0.853 1380 N CB 0.089 38.434 38.487 -0.236 0.000 1.008 1380 N HN 0.334 nan 8.380 nan 0.000 0.424 1381 K N 0.647 120.774 120.400 -0.454 0.000 2.001 1381 K HA -0.060 4.260 4.320 0.000 0.000 0.208 1381 K C 2.082 178.513 176.600 -0.282 0.000 1.048 1381 K CA 1.038 57.104 56.287 -0.369 0.000 0.932 1381 K CB -0.052 32.356 32.500 -0.153 0.000 0.715 1381 K HN -0.025 nan 8.250 nan 0.000 0.437 1382 V N 1.725 121.461 119.914 -0.296 0.000 2.370 1382 V HA -0.300 3.820 4.120 0.000 0.000 0.252 1382 V C 2.441 178.471 176.094 -0.107 0.000 1.068 1382 V CA 2.290 64.486 62.300 -0.173 0.000 1.061 1382 V CB -0.732 30.995 31.823 -0.159 0.000 0.656 1382 V HN 0.588 nan 8.190 nan 0.000 0.455 1383 S N -0.822 114.775 115.700 -0.171 0.000 2.447 1383 S HA -0.222 4.248 4.470 0.000 0.000 0.233 1383 S C 1.809 176.422 174.600 0.022 0.000 1.006 1383 S CA 1.143 59.294 58.200 -0.082 0.000 0.957 1383 S CB -0.584 62.553 63.200 -0.104 0.000 0.773 1383 S HN 0.703 nan 8.310 nan 0.000 0.507 1384 H N 1.180 120.240 119.070 -0.017 0.000 2.546 1384 H HA 0.239 4.795 4.556 0.000 0.000 0.277 1384 H C 1.052 176.378 175.328 -0.003 0.000 1.004 1384 H CA 0.802 56.846 56.048 -0.006 0.000 1.231 1384 H CB -0.398 29.362 29.762 -0.003 0.000 1.382 1384 H HN 0.480 nan 8.280 nan 0.000 0.580 1385 N N 0.644 119.406 118.700 0.104 0.000 2.328 1385 N HA -0.040 4.700 4.740 0.000 0.000 0.247 1385 N C 0.981 176.517 175.510 0.042 0.000 1.165 1385 N CA -0.108 52.978 53.050 0.060 0.000 0.873 1385 N CB -0.161 38.349 38.487 0.038 0.000 1.125 1385 N HN 0.386 nan 8.380 nan 0.000 0.513 1386 N N -0.091 118.639 118.700 0.050 0.000 2.223 1386 N HA -0.159 4.581 4.740 0.000 0.000 0.185 1386 N C 1.188 176.718 175.510 0.033 0.000 1.016 1386 N CA 1.080 54.155 53.050 0.041 0.000 0.863 1386 N CB 0.070 38.585 38.487 0.046 0.000 0.983 1386 N HN 0.027 nan 8.380 nan 0.000 0.429 1387 K N 0.126 120.544 120.400 0.031 0.000 2.152 1387 K HA -0.060 4.260 4.320 0.000 0.000 0.206 1387 K C 1.713 178.324 176.600 0.020 0.000 1.048 1387 K CA 1.082 57.383 56.287 0.023 0.000 0.933 1387 K CB -0.256 32.256 32.500 0.019 0.000 0.721 1387 K HN 0.242 nan 8.250 nan 0.000 0.447 1388 V N 2.079 122.005 119.914 0.019 0.000 2.403 1388 V HA -0.159 3.961 4.120 0.000 0.000 0.239 1388 V C 1.707 177.810 176.094 0.014 0.000 1.041 1388 V CA 1.659 63.968 62.300 0.014 0.000 1.051 1388 V CB -0.468 31.362 31.823 0.011 0.000 0.704 1388 V HN 0.393 nan 8.190 nan 0.000 0.472 1389 N N 0.739 119.449 118.700 0.017 0.000 2.467 1389 N HA -0.003 4.737 4.740 0.000 0.000 0.184 1389 N C 0.966 176.491 175.510 0.026 0.000 1.106 1389 N CA 0.524 53.584 53.050 0.016 0.000 0.892 1389 N CB -0.169 38.325 38.487 0.012 0.000 0.969 1389 N HN 0.449 nan 8.380 nan 0.000 0.454 1390 L N -2.466 118.775 121.223 0.029 0.000 5.044 1390 L HA -0.171 4.169 4.340 0.000 0.000 0.412 1390 L C -0.626 176.271 176.870 0.045 0.000 0.971 1390 L CA 0.453 55.314 54.840 0.034 0.000 1.411 1390 L CB -1.439 40.639 42.059 0.031 0.000 1.884 1390 L HN 0.236 nan 8.230 nan 0.000 0.631 1391 M N 1.633 121.263 119.600 0.050 0.000 2.495 1391 M HA 0.274 4.754 4.480 0.000 0.000 0.346 1391 M C 1.019 177.351 176.300 0.054 0.000 1.251 1391 M CA 0.146 55.486 55.300 0.066 0.000 1.249 1391 M CB 0.062 32.719 32.600 0.094 0.000 1.229 1391 M HN 0.181 nan 8.290 nan 0.000 0.450 1392 T N -1.087 113.499 114.554 0.054 0.000 2.748 1392 T HA 0.180 4.530 4.350 0.000 0.000 0.304 1392 T C 1.428 176.157 174.700 0.049 0.000 1.041 1392 T CA -0.147 61.983 62.100 0.049 0.000 1.033 1392 T CB 0.440 69.338 68.868 0.050 0.000 0.995 1392 T HN 0.620 nan 8.240 nan 0.000 0.536 1393 S N -0.179 115.544 115.700 0.039 0.000 2.383 1393 S HA -0.198 4.272 4.470 0.000 0.000 0.229 1393 S C 1.835 176.478 174.600 0.071 0.000 1.030 1393 S CA 1.174 59.396 58.200 0.037 0.000 1.002 1393 S CB -0.714 62.504 63.200 0.030 0.000 0.829 1393 S HN 0.888 nan 8.310 nan 0.000 0.467 1394 E N 2.066 122.311 120.200 0.075 0.000 2.038 1394 E HA -0.246 4.104 4.350 0.000 0.000 0.195 1394 E C 1.718 178.391 176.600 0.121 0.000 1.000 1394 E CA 1.481 57.938 56.400 0.095 0.000 0.803 1394 E CB -0.228 29.519 29.700 0.079 0.000 0.750 1394 E HN 0.419 nan 8.360 nan 0.000 0.448 1395 N N 0.599 119.362 118.700 0.104 0.000 2.104 1395 N HA -0.163 4.577 4.740 0.000 0.000 0.190 1395 N C 2.007 177.603 175.510 0.143 0.000 1.024 1395 N CA 1.022 54.140 53.050 0.114 0.000 0.853 1395 N CB -0.369 38.174 38.487 0.093 0.000 1.008 1395 N HN 0.238 nan 8.380 nan 0.000 0.424 1396 L N 0.802 122.108 121.223 0.139 0.000 2.046 1396 L HA -0.152 4.188 4.340 0.000 0.000 0.208 1396 L C 2.339 179.357 176.870 0.248 0.000 1.077 1396 L CA 1.254 56.202 54.840 0.181 0.000 0.747 1396 L CB -0.519 41.588 42.059 0.081 0.000 0.896 1396 L HN 0.250 nan 8.230 nan 0.000 0.432 1397 S N -0.080 115.752 115.700 0.219 0.000 2.399 1397 S HA -0.156 4.314 4.470 0.000 0.000 0.231 1397 S C 1.905 176.748 174.600 0.405 0.000 1.022 1397 S CA 0.920 59.311 58.200 0.319 0.000 0.983 1397 S CB -0.707 62.675 63.200 0.302 0.000 0.803 1397 S HN 0.355 nan 8.310 nan 0.000 0.480 1398 I N 1.466 122.224 120.570 0.312 0.000 2.264 1398 I HA -0.212 3.958 4.170 0.000 0.000 0.248 1398 I C 2.205 178.320 176.117 -0.003 0.000 1.111 1398 I CA 1.062 62.510 61.300 0.246 0.000 1.382 1398 I CB -0.617 37.499 38.000 0.194 0.000 1.060 1398 I HN 0.423 nan 8.210 nan 0.000 0.418 1399 C N -0.499 118.812 119.300 0.018 0.000 2.468 1399 C HA -0.018 4.442 4.460 0.000 0.000 0.277 1399 C C 2.354 177.127 174.990 -0.362 0.000 1.400 1399 C CA 0.238 59.160 59.018 -0.159 0.000 1.770 1399 C CB -1.113 26.568 27.740 -0.099 0.000 1.905 1399 C HN 0.416 nan 8.230 nan 0.000 0.519 1400 F N -0.040 119.837 119.950 -0.122 0.000 2.602 1400 F HA 0.125 4.652 4.527 0.000 0.000 0.284 1400 F C 2.301 178.051 175.800 -0.083 0.000 1.111 1400 F CA -0.014 57.917 58.000 -0.115 0.000 1.405 1400 F CB -0.573 38.364 39.000 -0.105 0.000 1.121 1400 F HN 0.388 nan 8.300 nan 0.000 0.603 1401 W N 1.842 123.237 121.300 0.159 0.000 2.363 1401 W HA -0.059 4.601 4.660 0.000 0.000 0.296 1401 W C -1.425 175.093 176.519 -0.002 0.000 1.212 1401 W CA 1.013 58.417 57.345 0.099 0.000 1.260 1401 W CB -2.518 27.026 29.460 0.141 0.000 1.131 1401 W HN 0.016 nan 8.180 nan 0.000 0.530 1402 P HA -0.111 nan 4.420 nan 0.000 0.216 1402 P C 1.847 179.000 177.300 -0.244 0.000 1.153 1402 P CA 3.034 65.759 63.100 -0.625 0.000 0.848 1402 P CB -0.258 30.912 31.700 -0.884 0.000 0.787 1403 T N -0.037 114.386 114.554 -0.217 0.000 2.708 1403 T HA -0.084 4.266 4.350 0.000 0.000 0.266 1403 T C 1.692 176.380 174.700 -0.020 0.000 1.037 1403 T CA 1.162 63.205 62.100 -0.095 0.000 1.146 1403 T CB -0.909 67.898 68.868 -0.101 0.000 0.865 1403 T HN 0.070 nan 8.240 nan 0.000 0.435 1404 L N -0.501 120.731 121.223 0.015 0.000 2.395 1404 L HA 0.189 4.529 4.340 0.000 0.000 0.218 1404 L C 2.272 179.085 176.870 -0.094 0.000 1.130 1404 L CA 0.862 55.694 54.840 -0.013 0.000 0.826 1404 L CB -0.288 41.816 42.059 0.075 0.000 0.941 1404 L HN 0.297 nan 8.230 nan 0.000 0.451 1405 M N -2.219 117.324 119.600 -0.096 0.000 2.379 1405 M HA 0.172 4.652 4.480 0.000 0.000 0.268 1405 M C 0.141 176.300 176.300 -0.235 0.000 1.185 1405 M CA -0.032 55.138 55.300 -0.217 0.000 1.121 1405 M CB 0.855 33.315 32.600 -0.233 0.000 1.608 1405 M HN -0.088 nan 8.290 nan 0.000 0.569 1406 R N 0.976 121.397 120.500 -0.132 0.000 3.205 1406 R HA -0.114 4.226 4.340 0.000 0.000 0.249 1406 R C -2.566 173.723 176.300 -0.017 0.000 0.937 1406 R CA -0.087 55.973 56.100 -0.066 0.000 0.641 1406 R CB -1.937 28.360 30.300 -0.004 0.000 1.114 1406 R HN 0.199 nan 8.270 nan 0.000 0.451 1407 P HA -0.015 nan 4.420 nan 0.000 0.269 1407 P C -0.292 176.755 177.300 -0.421 0.000 1.209 1407 P CA -0.010 62.894 63.100 -0.327 0.000 0.776 1407 P CB 0.541 31.895 31.700 -0.577 0.000 0.876 1408 D N 1.700 121.928 120.400 -0.287 0.000 2.313 1408 D HA 0.151 4.791 4.640 0.000 0.000 0.239 1408 D C -0.313 175.902 176.300 -0.143 0.000 1.142 1408 D CA -0.306 53.562 54.000 -0.219 0.000 0.847 1408 D CB 0.097 40.796 40.800 -0.169 0.000 1.082 1408 D HN 0.115 nan 8.370 nan 0.000 0.480 1409 F N 1.781 121.774 119.950 0.073 0.000 2.664 1409 F HA 0.217 4.744 4.527 0.000 0.000 0.301 1409 F C 1.941 177.771 175.800 0.050 0.000 1.126 1409 F CA -0.211 57.838 58.000 0.081 0.000 1.373 1409 F CB -0.395 38.666 39.000 0.100 0.000 1.042 1409 F HN 0.411 nan 8.300 nan 0.000 0.535 1410 S N -0.119 115.688 115.700 0.178 0.000 2.481 1410 S HA 0.575 5.045 4.470 0.000 0.000 0.243 1410 S C 1.275 175.923 174.600 0.081 0.000 1.152 1410 S CA 0.598 58.864 58.200 0.109 0.000 1.168 1410 S CB -0.734 62.504 63.200 0.064 0.000 0.835 1410 S HN 0.334 nan 8.310 nan 0.000 0.474 1411 T N 0.240 114.865 114.554 0.117 0.000 3.328 1411 T HA 0.543 4.893 4.350 0.000 0.000 0.297 1411 T C 0.152 174.923 174.700 0.118 0.000 0.882 1411 T CA 0.573 62.721 62.100 0.082 0.000 0.906 1411 T CB -0.234 68.655 68.868 0.035 0.000 1.210 1411 T HN 0.780 nan 8.240 nan 0.000 0.631 1412 M N -0.171 119.540 119.600 0.186 0.000 2.755 1412 M HA 0.484 4.964 4.480 0.000 0.000 0.276 1412 M C -2.479 173.934 176.300 0.189 0.000 1.129 1412 M CA -0.983 54.428 55.300 0.185 0.000 0.832 1412 M CB 1.006 33.745 32.600 0.233 0.000 1.700 1412 M HN -0.070 nan 8.290 nan 0.000 0.518 1413 D N 1.658 122.111 120.400 0.089 0.000 2.417 1413 D HA 0.490 5.130 4.640 0.000 0.000 0.250 1413 D C 1.121 177.375 176.300 -0.078 0.000 1.166 1413 D CA 1.039 55.044 54.000 0.008 0.000 0.881 1413 D CB 1.782 42.577 40.800 -0.009 0.000 1.164 1413 D HN 0.700 nan 8.370 nan 0.000 0.467 1414 A N 4.405 127.055 122.820 -0.285 0.000 1.908 1414 A HA -0.165 4.155 4.320 0.000 0.000 0.218 1414 A C 2.281 179.640 177.584 -0.375 0.000 1.181 1414 A CA 1.060 52.642 52.037 -0.760 0.000 0.627 1414 A CB -0.650 17.891 19.000 -0.765 0.000 0.818 1414 A HN 0.740 nan 8.150 nan 0.000 0.445 1415 L N -0.329 120.784 121.223 -0.182 0.000 2.027 1415 L HA -0.160 4.181 4.340 0.000 0.000 0.206 1415 L C 3.127 179.962 176.870 -0.058 0.000 1.074 1415 L CA 1.992 56.781 54.840 -0.085 0.000 0.745 1415 L CB -0.649 41.378 42.059 -0.053 0.000 0.898 1415 L HN 0.715 nan 8.230 nan 0.000 0.433 1416 T N -3.088 111.433 114.554 -0.054 0.000 2.857 1416 T HA -0.084 4.266 4.350 0.000 0.000 0.266 1416 T C 1.869 176.522 174.700 -0.080 0.000 1.048 1416 T CA 0.845 62.915 62.100 -0.050 0.000 1.139 1416 T CB -0.308 68.539 68.868 -0.035 0.000 0.874 1416 T HN 0.284 nan 8.240 nan 0.000 0.455 1417 A N 1.386 124.191 122.820 -0.024 0.000 2.019 1417 A HA -0.006 4.314 4.320 0.000 0.000 0.219 1417 A C 2.571 180.096 177.584 -0.100 0.000 1.164 1417 A CA 2.009 54.042 52.037 -0.007 0.000 0.644 1417 A CB -1.435 17.853 19.000 0.479 0.000 0.805 1417 A HN 0.568 nan 8.150 nan 0.000 0.449 1418 T N -0.237 114.288 114.554 -0.048 0.000 2.701 1418 T HA -0.079 4.271 4.350 0.000 0.000 0.263 1418 T C 2.564 177.104 174.700 -0.267 0.000 1.040 1418 T CA 2.357 64.378 62.100 -0.130 0.000 1.147 1418 T CB -0.414 68.529 68.868 0.125 0.000 0.865 1418 T HN 0.677 nan 8.240 nan 0.000 0.426 1419 R N 1.239 121.650 120.500 -0.147 0.000 2.096 1419 R HA -0.066 4.274 4.340 0.000 0.000 0.235 1419 R C 2.567 178.738 176.300 -0.216 0.000 1.127 1419 R CA 2.149 58.176 56.100 -0.122 0.000 0.968 1419 R CB -1.887 28.382 30.300 -0.050 0.000 0.861 1419 R HN 0.483 nan 8.270 nan 0.000 0.440 1420 T N -0.110 114.256 114.554 -0.313 0.000 2.701 1420 T HA -0.080 4.270 4.350 0.000 0.000 0.263 1420 T C 1.884 176.231 174.700 -0.587 0.000 1.040 1420 T CA 1.578 63.400 62.100 -0.462 0.000 1.147 1420 T CB -0.380 68.195 68.868 -0.488 0.000 0.865 1420 T HN 0.641 nan 8.240 nan 0.000 0.426 1421 Y N 1.461 121.453 120.300 -0.513 0.000 2.181 1421 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 1421 Y C 2.962 178.533 175.900 -0.549 0.000 1.146 1421 Y CA 1.222 58.986 58.100 -0.560 0.000 1.164 1421 Y CB -0.245 37.724 38.460 -0.818 0.000 0.982 1421 Y HN 0.257 nan 8.280 nan 0.000 0.515 1422 Q N 0.243 119.670 119.800 -0.621 0.000 2.030 1422 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 1422 Q C 1.895 177.878 176.000 -0.028 0.000 0.986 1422 Q CA 2.573 58.241 55.803 -0.224 0.000 0.843 1422 Q CB -0.311 28.387 28.738 -0.067 0.000 0.904 1422 Q HN 0.375 nan 8.270 nan 0.000 0.420 1423 T N 1.591 116.080 114.554 -0.108 0.000 2.746 1423 T HA -0.129 4.221 4.350 0.000 0.000 0.267 1423 T C 1.869 176.529 174.700 -0.067 0.000 1.039 1423 T CA 1.481 63.543 62.100 -0.063 0.000 1.142 1423 T CB -0.235 68.596 68.868 -0.062 0.000 0.866 1423 T HN 0.295 nan 8.240 nan 0.000 0.444 1424 I N 0.853 121.332 120.570 -0.153 0.000 2.127 1424 I HA -0.165 4.005 4.170 0.000 0.000 0.241 1424 I C 2.279 178.497 176.117 0.167 0.000 1.075 1424 I CA 1.185 62.459 61.300 -0.043 0.000 1.334 1424 I CB -0.389 37.619 38.000 0.013 0.000 1.040 1424 I HN 0.190 nan 8.210 nan 0.000 0.405 1425 I N 0.637 121.366 120.570 0.266 0.000 2.315 1425 I HA -0.263 3.908 4.170 0.000 0.000 0.248 1425 I C 2.530 178.791 176.117 0.241 0.000 1.117 1425 I CA 1.464 62.984 61.300 0.368 0.000 1.404 1425 I CB -1.201 37.020 38.000 0.368 0.000 1.071 1425 I HN 0.419 nan 8.210 nan 0.000 0.419 1426 E N 1.354 121.650 120.200 0.160 0.000 2.118 1426 E HA -0.216 4.134 4.350 0.000 0.000 0.195 1426 E C 2.387 179.042 176.600 0.091 0.000 0.992 1426 E CA 1.117 57.585 56.400 0.113 0.000 0.804 1426 E CB -0.007 29.748 29.700 0.091 0.000 0.741 1426 E HN 0.452 nan 8.360 nan 0.000 0.458 1427 L N -0.353 120.904 121.223 0.056 0.000 2.093 1427 L HA -0.103 4.237 4.340 0.000 0.000 0.208 1427 L C 2.316 179.247 176.870 0.101 0.000 1.085 1427 L CA 0.878 55.739 54.840 0.034 0.000 0.755 1427 L CB -0.375 41.656 42.059 -0.047 0.000 0.904 1427 L HN 0.174 nan 8.230 nan 0.000 0.435 1428 F N -0.066 119.918 119.950 0.056 0.000 2.171 1428 F HA -0.216 4.311 4.527 0.000 0.000 0.300 1428 F C 2.328 178.174 175.800 0.077 0.000 1.090 1428 F CA 1.166 59.128 58.000 -0.063 0.000 1.293 1428 F CB -0.178 38.738 39.000 -0.141 0.000 1.013 1428 F HN -0.041 nan 8.300 nan 0.000 0.486 1429 I N -0.540 120.142 120.570 0.187 0.000 2.233 1429 I HA -0.272 3.898 4.170 0.000 0.000 0.243 1429 I C 2.454 178.611 176.117 0.067 0.000 1.093 1429 I CA 1.341 62.674 61.300 0.056 0.000 1.380 1429 I CB -0.488 37.505 38.000 -0.011 0.000 1.067 1429 I HN 0.147 nan 8.210 nan 0.000 0.413 1430 Q N 0.413 120.264 119.800 0.085 0.000 2.123 1430 Q HA -0.155 4.185 4.340 0.000 0.000 0.199 1430 Q C 1.304 177.349 176.000 0.075 0.000 0.966 1430 Q CA 1.016 56.858 55.803 0.066 0.000 0.845 1430 Q CB 0.346 29.113 28.738 0.048 0.000 0.907 1430 Q HN 0.379 nan 8.270 nan 0.000 0.439 1431 Q N -0.495 119.388 119.800 0.138 0.000 2.211 1431 Q HA 0.056 4.396 4.340 0.000 0.000 0.231 1431 Q C 1.375 177.505 176.000 0.217 0.000 0.865 1431 Q CA -0.032 55.828 55.803 0.095 0.000 0.997 1431 Q CB -0.221 28.493 28.738 -0.039 0.000 1.101 1431 Q HN 0.408 nan 8.270 nan 0.000 0.468 1432 C N 1.822 121.256 119.300 0.223 0.000 2.353 1432 C HA -0.185 4.275 4.460 0.000 0.000 0.272 1432 C C -0.530 174.438 174.990 -0.037 0.000 1.165 1432 C CA 1.394 60.567 59.018 0.259 0.000 1.786 1432 C CB -0.889 26.922 27.740 0.119 0.000 2.071 1432 C HN 0.343 nan 8.230 nan 0.000 0.451 1433 P HA -0.109 nan 4.420 nan 0.000 0.215 1433 P C 1.601 178.629 177.300 -0.454 0.000 1.157 1433 P CA 1.461 63.860 63.100 -1.168 0.000 0.868 1433 P CB -0.401 30.860 31.700 -0.732 0.000 0.788 1434 F N -0.821 118.896 119.950 -0.389 0.000 2.171 1434 F HA -0.134 4.394 4.527 0.000 0.000 0.300 1434 F C 1.829 177.377 175.800 -0.420 0.000 1.090 1434 F CA 1.502 59.261 58.000 -0.402 0.000 1.293 1434 F CB -0.772 37.887 39.000 -0.569 0.000 1.013 1434 F HN -0.206 nan 8.300 nan 0.000 0.486 1435 F N -1.838 117.931 119.950 -0.301 0.000 2.512 1435 F HA 0.043 4.570 4.527 0.000 0.000 0.296 1435 F C 1.113 176.437 175.800 -0.794 0.000 1.110 1435 F CA 0.684 58.297 58.000 -0.645 0.000 1.446 1435 F CB -0.088 38.473 39.000 -0.730 0.000 1.092 1435 F HN -0.104 nan 8.300 nan 0.000 0.554 1436 F N -3.246 116.764 119.950 0.101 0.000 2.915 1436 F HA 0.207 4.734 4.527 0.000 0.000 0.347 1436 F C -0.403 175.592 175.800 0.325 0.000 1.104 1436 F CA -0.646 57.458 58.000 0.173 0.000 1.126 1436 F CB 0.231 39.318 39.000 0.145 0.000 1.145 1436 F HN -0.323 nan 8.300 nan 0.000 0.541 1437 Y N 1.628 122.017 120.300 0.149 0.000 2.334 1437 Y HA 0.451 5.001 4.550 0.000 0.000 0.328 1437 Y C 0.792 176.727 175.900 0.059 0.000 1.130 1437 Y CA -1.610 56.552 58.100 0.103 0.000 1.163 1437 Y CB -0.303 38.205 38.460 0.080 0.000 1.207 1437 Y HN 0.150 nan 8.280 nan 0.000 0.471 1438 N N 0.000 118.805 118.700 0.175 0.000 1.763 1438 N HA 0.000 4.740 4.740 0.000 0.000 0.220 1438 N CA 0.000 53.106 53.050 0.094 0.000 0.885 1438 N CB 0.000 38.512 38.487 0.042 0.000 1.341 1438 N HN 0.000 nan 8.380 nan 0.000 0.667