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 2hww_1_A DATA FIRST_RESID 1239 DATA SEQUENCE MELEIRPLFL VPDTNGFIDH LASLARLLES RKYILVVPLI VINELDGLAK DATA SEQUENCE GXXXXXXAGG YARVVQEKAR KSIEFLEQRF ESRDSCLRAL TSRGNELESI DATA SEQUENCE AFRSEXXXXX XXNNDDLILS CCLHYCKDKA KDFMXXXXXX XIRLLREVVL DATA SEQUENCE LTDDRNLRVK ALTRNVPVRD IPAFLTWAQV 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 1239 M HA 0.000 nan 4.480 nan 0.000 0.227 1239 M C 0.000 176.314 176.300 0.023 0.000 1.140 1239 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1239 M CB 0.000 32.600 32.600 0.000 0.000 1.302 1240 E N 1.697 121.919 120.200 0.038 0.000 2.156 1240 E HA 0.663 5.013 4.350 -0.000 0.000 0.279 1240 E C -1.271 175.361 176.600 0.052 0.000 0.965 1240 E CA -0.613 55.810 56.400 0.038 0.000 0.789 1240 E CB 1.883 31.605 29.700 0.036 0.000 1.098 1240 E HN 0.414 nan 8.360 nan 0.000 0.397 1241 L N 2.490 123.738 121.223 0.041 0.000 2.357 1241 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 1241 L C 0.361 177.254 176.870 0.038 0.000 1.080 1241 L CA -0.352 54.516 54.840 0.045 0.000 0.803 1241 L CB 0.969 43.048 42.059 0.032 0.000 1.174 1241 L HN 0.526 nan 8.230 nan 0.000 0.443 1242 E N 3.633 123.859 120.200 0.043 0.000 2.102 1242 E HA 0.399 4.749 4.350 -0.000 0.000 0.263 1242 E C -1.152 175.470 176.600 0.036 0.000 0.894 1242 E CA -0.493 55.929 56.400 0.036 0.000 0.746 1242 E CB 1.161 30.883 29.700 0.037 0.000 1.129 1242 E HN 0.455 nan 8.360 nan 0.000 0.416 1243 I N 4.515 125.099 120.570 0.023 0.000 2.321 1243 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 1243 I C 0.276 176.410 176.117 0.028 0.000 0.998 1243 I CA -0.511 60.796 61.300 0.012 0.000 1.227 1243 I CB 1.069 39.048 38.000 -0.035 0.000 1.368 1243 I HN 0.257 nan 8.210 nan 0.000 0.466 1244 R N 6.286 126.823 120.500 0.061 0.000 2.629 1244 R HA 0.317 4.657 4.340 -0.000 0.000 0.275 1244 R C -2.682 173.700 176.300 0.136 0.000 1.719 1244 R CA -1.727 54.438 56.100 0.108 0.000 1.472 1244 R CB 1.234 31.595 30.300 0.101 0.000 1.237 1244 R HN 0.276 nan 8.270 nan 0.000 0.589 1245 P HA -0.049 nan 4.420 nan 0.000 0.263 1245 P C -0.140 177.316 177.300 0.260 0.000 1.195 1245 P CA 0.032 63.239 63.100 0.177 0.000 0.762 1245 P CB 0.775 32.597 31.700 0.202 0.000 0.799 1246 L N 3.971 125.255 121.223 0.103 0.000 2.678 1246 L HA 0.438 4.778 4.340 -0.000 0.000 0.187 1246 L C -0.260 176.439 176.870 -0.287 0.000 1.073 1246 L CA 0.870 55.640 54.840 -0.117 0.000 0.883 1246 L CB -0.237 41.580 42.059 -0.403 0.000 1.501 1246 L HN 0.070 nan 8.230 nan 0.000 0.488 1247 F N 2.271 122.208 119.950 -0.021 0.000 2.410 1247 F HA 0.530 5.057 4.527 -0.000 0.000 0.349 1247 F C -0.332 175.355 175.800 -0.188 0.000 1.117 1247 F CA -0.455 57.437 58.000 -0.180 0.000 1.104 1247 F CB 0.811 39.544 39.000 -0.444 0.000 1.122 1247 F HN -0.188 nan 8.300 nan 0.000 0.483 1248 L N 4.726 125.915 121.223 -0.057 0.000 2.325 1248 L HA 0.583 4.923 4.340 -0.000 0.000 0.281 1248 L C -0.896 175.910 176.870 -0.107 0.000 1.004 1248 L CA -0.933 53.790 54.840 -0.194 0.000 0.823 1248 L CB 1.703 43.551 42.059 -0.352 0.000 1.236 1248 L HN 0.293 nan 8.230 nan 0.000 0.415 1249 V N 4.813 124.668 119.914 -0.098 0.000 2.326 1249 V HA 0.373 4.493 4.120 -0.000 0.000 0.281 1249 V C -2.075 174.000 176.094 -0.031 0.000 1.015 1249 V CA -1.403 60.886 62.300 -0.018 0.000 0.823 1249 V CB 1.429 33.270 31.823 0.030 0.000 1.009 1249 V HN 0.572 nan 8.190 nan 0.000 0.436 1250 P HA 0.422 nan 4.420 nan 0.000 0.285 1250 P C -1.180 176.179 177.300 0.097 0.000 1.269 1250 P CA -0.367 62.723 63.100 -0.018 0.000 0.844 1250 P CB 1.624 33.230 31.700 -0.155 0.000 1.094 1251 D N -0.458 119.992 120.400 0.084 0.000 2.529 1251 D HA 0.160 4.800 4.640 -0.000 0.000 0.273 1251 D C 0.925 177.357 176.300 0.221 0.000 1.197 1251 D CA -0.406 53.674 54.000 0.134 0.000 1.070 1251 D CB -0.708 40.142 40.800 0.084 0.000 1.134 1251 D HN 0.165 nan 8.370 nan 0.000 0.590 1252 T N -0.439 114.228 114.554 0.189 0.000 2.746 1252 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 1252 T C 1.326 176.154 174.700 0.213 0.000 1.039 1252 T CA 1.126 63.355 62.100 0.214 0.000 1.142 1252 T CB -0.343 68.594 68.868 0.113 0.000 0.866 1252 T HN 0.384 nan 8.240 nan 0.000 0.444 1253 N N 0.929 119.712 118.700 0.138 0.000 2.396 1253 N HA 0.006 4.745 4.740 -0.000 0.000 0.180 1253 N C 2.096 177.664 175.510 0.097 0.000 1.028 1253 N CA 0.803 53.914 53.050 0.102 0.000 0.893 1253 N CB -0.634 37.899 38.487 0.077 0.000 0.967 1253 N HN 0.496 nan 8.380 nan 0.000 0.440 1254 G N -0.057 108.805 108.800 0.105 0.000 2.440 1254 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 1254 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 1254 G C 1.294 176.162 174.900 -0.055 0.000 1.154 1254 G CA 0.332 45.457 45.100 0.042 0.000 0.767 1254 G HN 0.245 nan 8.290 nan 0.000 0.552 1255 F N 0.469 120.446 119.950 0.046 0.000 2.206 1255 F HA 0.077 4.604 4.527 -0.001 0.000 0.298 1255 F C 2.588 178.376 175.800 -0.020 0.000 1.090 1255 F CA 0.339 58.350 58.000 0.019 0.000 1.323 1255 F CB 0.023 39.047 39.000 0.041 0.000 1.028 1255 F HN 0.013 nan 8.300 nan 0.000 0.492 1256 I N 0.014 120.675 120.570 0.151 0.000 2.202 1256 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 1256 I C 1.755 177.837 176.117 -0.058 0.000 1.091 1256 I CA 1.525 62.848 61.300 0.039 0.000 1.368 1256 I CB -1.151 36.861 38.000 0.021 0.000 1.058 1256 I HN 0.114 nan 8.210 nan 0.000 0.410 1257 D N -0.612 119.700 120.400 -0.146 0.000 2.213 1257 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 1257 D C 1.180 177.144 176.300 -0.559 0.000 0.961 1257 D CA 1.103 54.854 54.000 -0.415 0.000 0.853 1257 D CB 0.098 40.504 40.800 -0.657 0.000 0.967 1257 D HN 0.441 nan 8.370 nan 0.000 0.496 1258 H N -0.396 118.643 119.070 -0.051 0.000 2.885 1258 H HA 0.123 4.679 4.556 -0.000 0.000 0.237 1258 H C 1.381 176.622 175.328 -0.146 0.000 1.229 1258 H CA -0.311 55.684 56.048 -0.089 0.000 0.947 1258 H CB 0.419 30.123 29.762 -0.098 0.000 2.223 1258 H HN -0.028 nan 8.280 nan 0.000 0.628 1259 L N 1.701 122.890 121.223 -0.056 0.000 2.013 1259 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 1259 L C 2.432 179.171 176.870 -0.218 0.000 1.073 1259 L CA 2.257 57.010 54.840 -0.145 0.000 0.753 1259 L CB -0.559 41.448 42.059 -0.087 0.000 0.890 1259 L HN 0.280 nan 8.230 nan 0.000 0.432 1260 A N -1.496 121.246 122.820 -0.131 0.000 1.892 1260 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 1260 A C 2.402 179.934 177.584 -0.086 0.000 1.188 1260 A CA 2.371 54.342 52.037 -0.111 0.000 0.631 1260 A CB -1.097 17.874 19.000 -0.050 0.000 0.822 1260 A HN 0.575 nan 8.150 nan 0.000 0.447 1261 S N -0.309 115.363 115.700 -0.046 0.000 2.368 1261 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 1261 S C 1.813 176.381 174.600 -0.054 0.000 1.029 1261 S CA 1.332 59.515 58.200 -0.029 0.000 0.988 1261 S CB -0.445 62.746 63.200 -0.015 0.000 0.838 1261 S HN 0.503 nan 8.310 nan 0.000 0.462 1262 L N 1.212 122.360 121.223 -0.125 0.000 2.083 1262 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 1262 L C 2.784 179.616 176.870 -0.063 0.000 1.083 1262 L CA 1.204 55.958 54.840 -0.143 0.000 0.752 1262 L CB -0.706 41.168 42.059 -0.308 0.000 0.899 1262 L HN 0.324 nan 8.230 nan 0.000 0.433 1263 A N 0.056 122.769 122.820 -0.179 0.000 1.902 1263 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 1263 A C 2.401 180.014 177.584 0.048 0.000 1.181 1263 A CA 1.497 53.477 52.037 -0.096 0.000 0.623 1263 A CB -0.454 18.364 19.000 -0.304 0.000 0.818 1263 A HN 0.318 nan 8.150 nan 0.000 0.443 1264 R N -0.686 119.824 120.500 0.017 0.000 2.075 1264 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 1264 R C 2.067 178.425 176.300 0.096 0.000 1.126 1264 R CA 1.359 57.489 56.100 0.050 0.000 0.963 1264 R CB -0.508 29.813 30.300 0.035 0.000 0.858 1264 R HN 0.517 nan 8.270 nan 0.000 0.435 1265 L N 0.357 121.650 121.223 0.115 0.000 2.042 1265 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 1265 L C 2.389 179.384 176.870 0.208 0.000 1.076 1265 L CA 0.836 55.800 54.840 0.207 0.000 0.749 1265 L CB -0.432 41.729 42.059 0.171 0.000 0.893 1265 L HN 0.190 nan 8.230 nan 0.000 0.432 1266 L N -0.136 121.186 121.223 0.164 0.000 2.093 1266 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 1266 L C 2.327 179.262 176.870 0.109 0.000 1.085 1266 L CA 1.703 56.636 54.840 0.154 0.000 0.755 1266 L CB -0.476 41.715 42.059 0.220 0.000 0.904 1266 L HN 0.197 nan 8.230 nan 0.000 0.435 1267 E N -0.872 119.395 120.200 0.112 0.000 2.268 1267 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 1267 E C 2.162 178.786 176.600 0.039 0.000 0.995 1267 E CA 1.087 57.530 56.400 0.072 0.000 0.836 1267 E CB -0.139 29.605 29.700 0.074 0.000 0.763 1267 E HN 0.698 nan 8.360 nan 0.000 0.491 1268 S N 0.394 116.123 115.700 0.048 0.000 2.447 1268 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 1268 S C 1.016 175.583 174.600 -0.054 0.000 1.006 1268 S CA 0.363 58.567 58.200 0.007 0.000 0.957 1268 S CB 0.044 63.268 63.200 0.040 0.000 0.773 1268 S HN 0.114 nan 8.310 nan 0.000 0.507 1269 R N -0.079 120.393 120.500 -0.047 0.000 3.994 1269 R HA -0.152 4.188 4.340 -0.000 0.000 0.403 1269 R C 0.626 176.818 176.300 -0.180 0.000 1.126 1269 R CA 1.637 57.686 56.100 -0.084 0.000 1.143 1269 R CB -2.479 27.780 30.300 -0.068 0.000 1.695 1269 R HN 0.610 nan 8.270 nan 0.000 0.555 1270 K N -0.541 119.658 120.400 -0.334 0.000 2.361 1270 K HA 0.107 4.427 4.320 -0.000 0.000 0.196 1270 K C 0.201 176.330 176.600 -0.786 0.000 1.039 1270 K CA 0.947 56.854 56.287 -0.635 0.000 1.001 1270 K CB 0.275 32.197 32.500 -0.964 0.000 0.795 1270 K HN 0.229 nan 8.250 nan 0.000 0.495 1271 Y N -0.340 119.952 120.300 -0.013 0.000 2.545 1271 Y HA 0.352 4.902 4.550 0.000 0.000 0.348 1271 Y C -0.284 175.559 175.900 -0.094 0.000 1.002 1271 Y CA -1.552 56.517 58.100 -0.051 0.000 1.039 1271 Y CB 1.469 39.942 38.460 0.023 0.000 1.271 1271 Y HN -0.254 nan 8.280 nan 0.000 0.467 1272 I N 3.642 124.207 120.570 -0.008 0.000 2.307 1272 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 1272 I C -0.567 175.580 176.117 0.049 0.000 1.021 1272 I CA -0.706 60.586 61.300 -0.013 0.000 1.224 1272 I CB 0.734 38.693 38.000 -0.069 0.000 1.376 1272 I HN 0.403 nan 8.210 nan 0.000 0.470 1273 L N 8.799 130.062 121.223 0.067 0.000 2.315 1273 L HA 0.285 4.625 4.340 -0.000 0.000 0.283 1273 L C -0.221 176.710 176.870 0.102 0.000 1.089 1273 L CA 0.168 55.050 54.840 0.070 0.000 0.833 1273 L CB 0.808 42.922 42.059 0.092 0.000 1.170 1273 L HN 0.295 nan 8.230 nan 0.000 0.442 1274 V N 6.463 126.432 119.914 0.092 0.000 2.311 1274 V HA 0.342 4.462 4.120 -0.000 0.000 0.275 1274 V C -0.159 176.034 176.094 0.165 0.000 1.022 1274 V CA -0.752 61.622 62.300 0.124 0.000 0.830 1274 V CB 1.375 33.222 31.823 0.039 0.000 1.012 1274 V HN 0.456 nan 8.190 nan 0.000 0.452 1275 V N 7.738 127.788 119.914 0.227 0.000 2.364 1275 V HA 0.322 4.442 4.120 -0.000 0.000 0.272 1275 V C -2.196 173.995 176.094 0.161 0.000 1.036 1275 V CA -2.107 60.338 62.300 0.241 0.000 0.880 1275 V CB 1.397 33.402 31.823 0.304 0.000 0.991 1275 V HN 0.682 nan 8.190 nan 0.000 0.460 1276 P HA 0.044 nan 4.420 nan 0.000 0.265 1276 P C 0.698 178.022 177.300 0.039 0.000 1.193 1276 P CA -0.203 62.944 63.100 0.077 0.000 0.765 1276 P CB 0.742 32.486 31.700 0.074 0.000 0.823 1277 L N 4.644 125.870 121.223 0.005 0.000 2.079 1277 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 1277 L C 1.896 178.751 176.870 -0.025 0.000 1.081 1277 L CA 1.683 56.505 54.840 -0.029 0.000 0.752 1277 L CB -1.145 40.886 42.059 -0.046 0.000 0.896 1277 L HN 0.316 nan 8.230 nan 0.000 0.433 1278 I N -1.369 119.197 120.570 -0.007 0.000 2.264 1278 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 1278 I C 2.256 178.374 176.117 0.001 0.000 1.111 1278 I CA 1.370 62.669 61.300 -0.003 0.000 1.382 1278 I CB -0.343 37.662 38.000 0.008 0.000 1.060 1278 I HN 0.081 nan 8.210 nan 0.000 0.418 1279 V N 0.776 120.700 119.914 0.017 0.000 2.307 1279 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 1279 V C 2.465 178.533 176.094 -0.044 0.000 1.045 1279 V CA 2.189 64.504 62.300 0.024 0.000 1.024 1279 V CB -0.508 31.369 31.823 0.089 0.000 0.651 1279 V HN 0.377 nan 8.190 nan 0.000 0.449 1280 I N 0.570 121.094 120.570 -0.076 0.000 2.163 1280 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 1280 I C 2.391 178.452 176.117 -0.092 0.000 1.085 1280 I CA 1.604 62.829 61.300 -0.124 0.000 1.347 1280 I CB -0.677 37.246 38.000 -0.130 0.000 1.044 1280 I HN 0.378 nan 8.210 nan 0.000 0.408 1281 N N 0.821 119.483 118.700 -0.064 0.000 2.069 1281 N HA -0.246 4.493 4.740 -0.000 0.000 0.191 1281 N C 1.775 177.261 175.510 -0.039 0.000 1.031 1281 N CA 1.464 54.485 53.050 -0.049 0.000 0.852 1281 N CB -0.412 38.055 38.487 -0.034 0.000 1.018 1281 N HN 0.459 nan 8.380 nan 0.000 0.423 1282 E N 0.589 120.772 120.200 -0.028 0.000 2.077 1282 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 1282 E C 2.007 178.592 176.600 -0.024 0.000 0.989 1282 E CA 0.626 57.018 56.400 -0.014 0.000 0.800 1282 E CB -0.047 29.656 29.700 0.006 0.000 0.746 1282 E HN 0.257 nan 8.360 nan 0.000 0.452 1283 L N 0.919 122.114 121.223 -0.047 0.000 2.017 1283 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 1283 L C 2.208 179.044 176.870 -0.057 0.000 1.073 1283 L CA 1.198 56.001 54.840 -0.061 0.000 0.745 1283 L CB -0.406 41.581 42.059 -0.121 0.000 0.894 1283 L HN 0.166 nan 8.230 nan 0.000 0.432 1284 D N 0.173 120.535 120.400 -0.064 0.000 2.116 1284 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 1284 D C 2.077 178.353 176.300 -0.040 0.000 0.998 1284 D CA 1.634 55.600 54.000 -0.056 0.000 0.836 1284 D CB -0.449 40.315 40.800 -0.061 0.000 0.951 1284 D HN 0.381 nan 8.370 nan 0.000 0.449 1285 G N 0.750 109.531 108.800 -0.032 0.000 2.476 1285 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.218 1285 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.218 1285 G C 1.827 176.715 174.900 -0.020 0.000 1.164 1285 G CA 0.507 45.594 45.100 -0.022 0.000 0.768 1285 G HN 0.271 nan 8.290 nan 0.000 0.560 1286 L N 0.465 121.674 121.223 -0.023 0.000 2.072 1286 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 1286 L C 3.394 180.244 176.870 -0.033 0.000 1.079 1286 L CA 0.902 55.727 54.840 -0.026 0.000 0.752 1286 L CB -0.366 41.677 42.059 -0.027 0.000 0.906 1286 L HN 0.310 nan 8.230 nan 0.000 0.436 1287 A N -0.016 122.783 122.820 -0.035 0.000 1.930 1287 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 1287 A C 2.377 179.942 177.584 -0.031 0.000 1.175 1287 A CA 1.740 53.756 52.037 -0.035 0.000 0.627 1287 A CB -0.353 18.625 19.000 -0.037 0.000 0.815 1287 A HN 0.302 nan 8.150 nan 0.000 0.443 1288 K N -1.036 119.347 120.400 -0.029 0.000 2.155 1288 K HA 0.175 4.495 4.320 -0.000 0.000 0.203 1288 K C 1.057 177.645 176.600 -0.019 0.000 1.052 1288 K CA 0.760 57.033 56.287 -0.024 0.000 0.948 1288 K CB -0.427 32.059 32.500 -0.024 0.000 0.728 1288 K HN 0.703 nan 8.250 nan 0.000 0.448 1297 G N 0.026 108.849 108.800 0.039 0.000 2.636 1297 G HA2 0.473 4.433 3.960 -0.000 0.000 0.246 1297 G HA3 0.473 4.433 3.960 -0.000 0.000 0.246 1297 G C 1.174 176.108 174.900 0.056 0.000 1.216 1297 G CA 0.387 45.520 45.100 0.055 0.000 0.854 1297 G HN 1.815 nan 8.290 nan 0.000 0.572 1298 G N -0.221 108.617 108.800 0.064 0.000 2.446 1298 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 1298 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 1298 G C 1.492 176.434 174.900 0.069 0.000 1.168 1298 G CA 1.429 46.562 45.100 0.056 0.000 0.771 1298 G HN 0.678 nan 8.290 nan 0.000 0.551 1299 Y N 2.034 122.333 120.300 -0.002 0.000 2.207 1299 Y HA -0.008 4.542 4.550 -0.000 0.000 0.287 1299 Y C 2.871 178.770 175.900 -0.002 0.000 1.156 1299 Y CA 1.519 59.617 58.100 -0.003 0.000 1.182 1299 Y CB -0.295 38.163 38.460 -0.003 0.000 0.979 1299 Y HN 0.256 nan 8.280 nan 0.000 0.521 1300 A N 0.789 123.599 122.820 -0.016 0.000 1.902 1300 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 1300 A C 2.270 179.775 177.584 -0.131 0.000 1.181 1300 A CA 1.853 53.837 52.037 -0.088 0.000 0.623 1300 A CB -0.595 18.421 19.000 0.027 0.000 0.818 1300 A HN 0.570 nan 8.150 nan 0.000 0.443 1301 R N -0.836 119.616 120.500 -0.080 0.000 2.115 1301 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 1301 R C 1.996 178.237 176.300 -0.099 0.000 1.100 1301 R CA 1.190 57.248 56.100 -0.069 0.000 0.980 1301 R CB -0.462 29.818 30.300 -0.033 0.000 0.875 1301 R HN 0.382 nan 8.270 nan 0.000 0.445 1302 V N 0.474 120.307 119.914 -0.136 0.000 2.295 1302 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 1302 V C 2.265 178.239 176.094 -0.201 0.000 1.049 1302 V CA 1.657 63.868 62.300 -0.148 0.000 1.024 1302 V CB -0.269 31.468 31.823 -0.144 0.000 0.648 1302 V HN 0.121 nan 8.190 nan 0.000 0.447 1303 V N -0.086 119.621 119.914 -0.345 0.000 2.407 1303 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 1303 V C 2.411 178.413 176.094 -0.154 0.000 1.055 1303 V CA 2.298 64.423 62.300 -0.292 0.000 1.049 1303 V CB -0.725 30.837 31.823 -0.435 0.000 0.662 1303 V HN 0.669 nan 8.190 nan 0.000 0.455 1304 Q N 0.236 119.957 119.800 -0.131 0.000 2.084 1304 Q HA -0.302 4.038 4.340 -0.000 0.000 0.202 1304 Q C 2.251 178.216 176.000 -0.058 0.000 0.978 1304 Q CA 2.228 57.984 55.803 -0.078 0.000 0.844 1304 Q CB -0.110 28.591 28.738 -0.062 0.000 0.898 1304 Q HN 0.662 nan 8.270 nan 0.000 0.426 1305 E N 0.729 120.893 120.200 -0.060 0.000 2.077 1305 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 1305 E C 1.676 178.257 176.600 -0.031 0.000 0.989 1305 E CA 1.668 58.044 56.400 -0.040 0.000 0.800 1305 E CB 0.041 29.717 29.700 -0.039 0.000 0.746 1305 E HN 0.333 nan 8.360 nan 0.000 0.452 1306 K N -0.161 120.213 120.400 -0.045 0.000 2.057 1306 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 1306 K C 2.166 178.764 176.600 -0.003 0.000 1.049 1306 K CA 1.196 57.467 56.287 -0.026 0.000 0.931 1306 K CB -0.233 32.240 32.500 -0.045 0.000 0.714 1306 K HN 0.203 nan 8.250 nan 0.000 0.440 1307 A N 1.547 124.356 122.820 -0.018 0.000 1.898 1307 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 1307 A C 2.110 179.686 177.584 -0.013 0.000 1.181 1307 A CA 1.314 53.343 52.037 -0.014 0.000 0.620 1307 A CB -0.453 18.528 19.000 -0.031 0.000 0.819 1307 A HN 0.204 nan 8.150 nan 0.000 0.442 1308 R N -0.058 120.433 120.500 -0.015 0.000 2.091 1308 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 1308 R C 2.053 178.364 176.300 0.017 0.000 1.136 1308 R CA 1.892 57.987 56.100 -0.008 0.000 0.959 1308 R CB -0.231 30.062 30.300 -0.012 0.000 0.856 1308 R HN 0.529 nan 8.270 nan 0.000 0.437 1309 K N -0.405 120.012 120.400 0.028 0.000 2.097 1309 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 1309 K C 2.160 178.829 176.600 0.115 0.000 1.049 1309 K CA 1.660 57.982 56.287 0.059 0.000 0.933 1309 K CB 0.034 32.558 32.500 0.039 0.000 0.717 1309 K HN 0.100 nan 8.250 nan 0.000 0.442 1310 S N 1.097 116.858 115.700 0.102 0.000 2.348 1310 S HA -0.092 4.377 4.470 -0.000 0.000 0.221 1310 S C 1.894 176.559 174.600 0.108 0.000 1.033 1310 S CA 0.910 59.200 58.200 0.150 0.000 1.010 1310 S CB -0.125 63.114 63.200 0.065 0.000 0.891 1310 S HN 0.153 nan 8.310 nan 0.000 0.442 1311 I N 1.896 122.473 120.570 0.013 0.000 2.179 1311 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 1311 I C 2.636 178.773 176.117 0.033 0.000 1.088 1311 I CA 1.345 62.634 61.300 -0.019 0.000 1.357 1311 I CB -1.314 36.656 38.000 -0.050 0.000 1.051 1311 I HN 0.454 nan 8.210 nan 0.000 0.409 1312 E N 0.709 120.945 120.200 0.059 0.000 2.085 1312 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 1312 E C 2.390 179.058 176.600 0.114 0.000 0.994 1312 E CA 1.533 57.975 56.400 0.069 0.000 0.801 1312 E CB -0.312 29.431 29.700 0.071 0.000 0.743 1312 E HN 0.406 nan 8.360 nan 0.000 0.453 1313 F N 1.026 120.999 119.950 0.037 0.000 2.102 1313 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 1313 F C 1.981 177.826 175.800 0.075 0.000 1.105 1313 F CA 1.380 59.417 58.000 0.063 0.000 1.239 1313 F CB -0.134 38.926 39.000 0.101 0.000 0.991 1313 F HN -0.014 nan 8.300 nan 0.000 0.474 1314 L N 0.273 121.495 121.223 -0.001 0.000 2.017 1314 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 1314 L C 2.589 179.502 176.870 0.071 0.000 1.073 1314 L CA 1.338 56.170 54.840 -0.013 0.000 0.745 1314 L CB -0.858 41.276 42.059 0.125 0.000 0.894 1314 L HN 0.156 nan 8.230 nan 0.000 0.432 1315 E N -0.020 120.205 120.200 0.042 0.000 2.058 1315 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 1315 E C 2.088 178.700 176.600 0.020 0.000 0.997 1315 E CA 1.290 57.715 56.400 0.041 0.000 0.801 1315 E CB -0.352 29.341 29.700 -0.012 0.000 0.746 1315 E HN 0.492 nan 8.360 nan 0.000 0.450 1316 Q N 0.778 120.553 119.800 -0.042 0.000 2.084 1316 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 1316 Q C 1.987 177.918 176.000 -0.114 0.000 0.978 1316 Q CA 1.169 56.934 55.803 -0.064 0.000 0.844 1316 Q CB 0.066 28.767 28.738 -0.061 0.000 0.898 1316 Q HN 0.057 nan 8.270 nan 0.000 0.426 1317 R N -0.502 119.852 120.500 -0.243 0.000 2.090 1317 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 1317 R C 2.199 178.331 176.300 -0.281 0.000 1.110 1317 R CA 0.794 56.695 56.100 -0.332 0.000 0.973 1317 R CB -0.828 29.121 30.300 -0.585 0.000 0.869 1317 R HN 0.296 nan 8.270 nan 0.000 0.440 1318 F N 1.310 121.189 119.950 -0.118 0.000 2.206 1318 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 1318 F C 2.544 178.317 175.800 -0.044 0.000 1.090 1318 F CA 1.141 59.103 58.000 -0.064 0.000 1.323 1318 F CB -0.312 38.656 39.000 -0.054 0.000 1.028 1318 F HN 0.137 nan 8.300 nan 0.000 0.492 1319 E N 0.389 120.656 120.200 0.112 0.000 2.070 1319 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 1319 E C 1.816 178.434 176.600 0.030 0.000 1.004 1319 E CA 1.747 58.184 56.400 0.061 0.000 0.805 1319 E CB -0.101 29.617 29.700 0.031 0.000 0.744 1319 E HN 0.358 nan 8.360 nan 0.000 0.451 1320 S N 0.362 116.057 115.700 -0.008 0.000 2.660 1320 S HA 0.087 4.557 4.470 -0.000 0.000 0.223 1320 S C 0.446 175.031 174.600 -0.025 0.000 0.963 1320 S CA 0.107 58.294 58.200 -0.021 0.000 0.932 1320 S CB -0.006 63.168 63.200 -0.043 0.000 0.775 1320 S HN 0.255 nan 8.310 nan 0.000 0.531 1321 R N 1.295 121.786 120.500 -0.015 0.000 3.525 1321 R HA -0.131 4.209 4.340 -0.000 0.000 0.276 1321 R C -0.745 175.523 176.300 -0.054 0.000 1.116 1321 R CA 0.697 56.792 56.100 -0.008 0.000 0.745 1321 R CB -2.185 28.128 30.300 0.022 0.000 1.185 1321 R HN 0.535 nan 8.270 nan 0.000 0.454 1322 D N 0.976 121.301 120.400 -0.126 0.000 2.520 1322 D HA -0.015 4.625 4.640 -0.000 0.000 0.243 1322 D C 1.070 177.299 176.300 -0.117 0.000 1.160 1322 D CA 0.984 54.900 54.000 -0.140 0.000 0.877 1322 D CB 0.698 41.364 40.800 -0.223 0.000 1.150 1322 D HN 0.366 nan 8.370 nan 0.000 0.494 1323 S N 2.014 117.677 115.700 -0.061 0.000 2.522 1323 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 1323 S C 1.634 176.221 174.600 -0.021 0.000 0.986 1323 S CA -0.092 58.092 58.200 -0.026 0.000 0.929 1323 S CB 0.016 63.209 63.200 -0.011 0.000 0.769 1323 S HN 0.555 nan 8.310 nan 0.000 0.529 1324 C N 1.406 120.679 119.300 -0.044 0.000 2.688 1324 C HA 0.608 5.068 4.460 -0.000 0.000 0.297 1324 C C -0.020 174.953 174.990 -0.029 0.000 1.308 1324 C CA -0.626 58.377 59.018 -0.024 0.000 1.726 1324 C CB -1.621 26.108 27.740 -0.019 0.000 1.982 1324 C HN 0.605 nan 8.230 nan 0.000 0.604 1325 L N 1.736 122.901 121.223 -0.096 0.000 2.406 1325 L HA 0.605 4.944 4.340 -0.000 0.000 0.272 1325 L C -0.619 176.171 176.870 -0.133 0.000 0.980 1325 L CA -0.194 54.547 54.840 -0.165 0.000 0.831 1325 L CB 0.541 42.357 42.059 -0.404 0.000 1.253 1325 L HN 0.135 nan 8.230 nan 0.000 0.406 1326 R N 3.588 124.143 120.500 0.091 0.000 2.854 1326 R HA 0.966 5.306 4.340 -0.000 0.000 0.271 1326 R C -1.208 175.343 176.300 0.418 0.000 0.994 1326 R CA -0.966 55.301 56.100 0.277 0.000 0.945 1326 R CB 1.998 32.438 30.300 0.233 0.000 1.194 1326 R HN 0.714 nan 8.270 nan 0.000 0.476 1327 A N 1.469 124.527 122.820 0.398 0.000 2.380 1327 A HA 0.723 5.043 4.320 -0.000 0.000 0.315 1327 A C -1.550 176.097 177.584 0.105 0.000 1.101 1327 A CA -0.624 51.538 52.037 0.209 0.000 0.771 1327 A CB 1.471 20.481 19.000 0.016 0.000 1.287 1327 A HN 0.499 nan 8.150 nan 0.000 0.436 1328 L N 1.429 122.688 121.223 0.060 0.000 2.385 1328 L HA 0.622 4.962 4.340 -0.000 0.000 0.273 1328 L C 0.692 177.541 176.870 -0.036 0.000 0.990 1328 L CA 0.106 54.940 54.840 -0.011 0.000 0.821 1328 L CB 2.136 44.181 42.059 -0.023 0.000 1.279 1328 L HN 0.958 nan 8.230 nan 0.000 0.412 1329 T N 0.253 114.769 114.554 -0.063 0.000 2.754 1329 T HA 0.157 4.507 4.350 -0.000 0.000 0.286 1329 T C 1.182 175.851 174.700 -0.052 0.000 0.997 1329 T CA 0.015 62.084 62.100 -0.052 0.000 0.982 1329 T CB 1.014 69.852 68.868 -0.049 0.000 1.027 1329 T HN 0.555 nan 8.240 nan 0.000 0.529 1330 S N -0.008 115.671 115.700 -0.034 0.000 2.440 1330 S HA -0.094 4.376 4.470 -0.000 0.000 0.240 1330 S C 1.812 176.395 174.600 -0.027 0.000 1.014 1330 S CA 1.024 59.210 58.200 -0.024 0.000 0.980 1330 S CB -0.400 62.791 63.200 -0.016 0.000 0.775 1330 S HN 0.654 nan 8.310 nan 0.000 0.499 1331 R N -0.304 120.174 120.500 -0.036 0.000 2.362 1331 R HA 0.257 4.597 4.340 -0.000 0.000 0.227 1331 R C 1.187 177.460 176.300 -0.046 0.000 0.905 1331 R CA 0.485 56.567 56.100 -0.030 0.000 1.067 1331 R CB 0.374 30.660 30.300 -0.022 0.000 1.078 1331 R HN 0.323 nan 8.270 nan 0.000 0.516 1332 G N 1.720 110.458 108.800 -0.104 0.000 2.149 1332 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.235 1332 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.235 1332 G C -0.689 174.051 174.900 -0.266 0.000 1.018 1332 G CA -0.473 44.485 45.100 -0.237 0.000 0.728 1332 G HN 0.248 nan 8.290 nan 0.000 0.508 1333 N N 0.955 119.560 118.700 -0.158 0.000 2.419 1333 N HA 0.370 5.109 4.740 -0.000 0.000 0.277 1333 N C 0.013 175.464 175.510 -0.098 0.000 1.006 1333 N CA -0.283 52.708 53.050 -0.099 0.000 0.923 1333 N CB 1.248 39.707 38.487 -0.046 0.000 1.140 1333 N HN 0.509 nan 8.380 nan 0.000 0.488 1334 E N 1.495 121.659 120.200 -0.061 0.000 2.338 1334 E HA 0.263 4.613 4.350 -0.000 0.000 0.272 1334 E C -0.231 176.386 176.600 0.028 0.000 1.029 1334 E CA -0.224 56.178 56.400 0.003 0.000 0.872 1334 E CB 1.188 30.928 29.700 0.066 0.000 1.015 1334 E HN 0.294 nan 8.360 nan 0.000 0.417 1335 L N 2.571 123.817 121.223 0.039 0.000 2.309 1335 L HA 0.252 4.592 4.340 -0.000 0.000 0.282 1335 L C 0.893 177.831 176.870 0.112 0.000 1.036 1335 L CA -0.271 54.583 54.840 0.023 0.000 0.806 1335 L CB 1.211 43.228 42.059 -0.069 0.000 1.220 1335 L HN 0.619 nan 8.230 nan 0.000 0.429 1336 E N 0.483 120.751 120.200 0.113 0.000 2.472 1336 E HA 0.151 4.501 4.350 -0.000 0.000 0.196 1336 E C -0.338 176.409 176.600 0.245 0.000 1.033 1336 E CA 0.053 56.578 56.400 0.208 0.000 0.886 1336 E CB 0.865 30.646 29.700 0.135 0.000 0.944 1336 E HN 0.496 nan 8.360 nan 0.000 0.492 1337 S N -0.226 115.502 115.700 0.046 0.000 2.537 1337 S HA 0.330 4.800 4.470 -0.000 0.000 0.270 1337 S C 0.031 174.470 174.600 -0.269 0.000 1.142 1337 S CA -0.732 57.441 58.200 -0.044 0.000 0.870 1337 S CB 1.275 64.505 63.200 0.050 0.000 1.112 1337 S HN 0.284 nan 8.310 nan 0.000 0.466 1338 I N -0.398 119.937 120.570 -0.391 0.000 4.240 1338 I HA 0.475 4.645 4.170 -0.000 0.000 0.331 1338 I C 1.661 177.644 176.117 -0.222 0.000 1.381 1338 I CA -0.253 60.809 61.300 -0.396 0.000 1.136 1338 I CB -0.002 37.605 38.000 -0.656 0.000 1.137 1338 I HN 0.554 nan 8.210 nan 0.000 0.411 1339 A N 2.034 124.763 122.820 -0.150 0.000 1.892 1339 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 1339 A C 1.360 178.691 177.584 -0.421 0.000 1.188 1339 A CA 1.763 53.659 52.037 -0.234 0.000 0.631 1339 A CB -0.942 17.980 19.000 -0.130 0.000 0.822 1339 A HN 0.522 nan 8.150 nan 0.000 0.447 1340 F N 0.696 120.605 119.950 -0.069 0.000 2.963 1340 F HA 0.225 4.752 4.527 -0.000 0.000 0.321 1340 F C 0.948 176.710 175.800 -0.063 0.000 1.234 1340 F CA -0.705 57.262 58.000 -0.055 0.000 1.296 1340 F CB 0.168 39.144 39.000 -0.041 0.000 0.981 1340 F HN 0.216 nan 8.300 nan 0.000 0.507 1341 R N -1.025 119.465 120.500 -0.016 0.000 2.756 1341 R HA 0.135 4.474 4.340 -0.000 0.000 0.264 1341 R C 0.737 177.033 176.300 -0.006 0.000 1.026 1341 R CA 0.408 56.490 56.100 -0.029 0.000 1.121 1341 R CB 0.401 30.649 30.300 -0.087 0.000 0.999 1341 R HN 0.167 nan 8.270 nan 0.000 0.449 1342 S N 1.399 117.100 115.700 0.001 0.000 2.336 1342 S HA -0.139 4.331 4.470 -0.000 0.000 0.214 1342 S C 0.269 174.870 174.600 0.001 0.000 1.032 1342 S CA 1.333 59.543 58.200 0.016 0.000 1.001 1342 S CB -0.364 62.843 63.200 0.012 0.000 0.953 1342 S HN 0.864 nan 8.310 nan 0.000 0.430 1352 N N 0.996 119.709 118.700 0.021 0.000 2.416 1352 N HA 0.072 4.812 4.740 -0.000 0.000 0.267 1352 N C -0.384 175.141 175.510 0.025 0.000 1.294 1352 N CA -0.179 52.883 53.050 0.021 0.000 0.891 1352 N CB 0.650 39.149 38.487 0.021 0.000 1.238 1352 N HN 0.475 nan 8.380 nan 0.000 0.508 1353 D N 1.300 121.715 120.400 0.024 0.000 2.133 1353 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 1353 D C 1.185 177.499 176.300 0.024 0.000 0.997 1353 D CA 1.382 55.397 54.000 0.025 0.000 0.840 1353 D CB 0.187 41.000 40.800 0.021 0.000 0.947 1353 D HN 0.209 nan 8.370 nan 0.000 0.452 1354 D N -0.126 120.286 120.400 0.019 0.000 2.144 1354 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 1354 D C 2.304 178.616 176.300 0.020 0.000 0.984 1354 D CA 0.313 54.324 54.000 0.018 0.000 0.834 1354 D CB -0.200 40.608 40.800 0.013 0.000 0.955 1354 D HN 0.247 nan 8.370 nan 0.000 0.465 1355 L N 0.259 121.494 121.223 0.020 0.000 2.093 1355 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 1355 L C 2.459 179.348 176.870 0.032 0.000 1.085 1355 L CA 0.536 55.389 54.840 0.021 0.000 0.755 1355 L CB -0.209 41.860 42.059 0.016 0.000 0.904 1355 L HN 0.012 nan 8.230 nan 0.000 0.435 1356 I N -0.209 120.383 120.570 0.037 0.000 2.179 1356 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 1356 I C 2.408 178.557 176.117 0.053 0.000 1.088 1356 I CA 1.442 62.772 61.300 0.050 0.000 1.357 1356 I CB -0.237 37.793 38.000 0.049 0.000 1.051 1356 I HN 0.206 nan 8.210 nan 0.000 0.409 1357 L N -0.222 121.027 121.223 0.042 0.000 2.083 1357 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 1357 L C 2.642 179.541 176.870 0.049 0.000 1.083 1357 L CA 1.149 56.015 54.840 0.042 0.000 0.752 1357 L CB -0.550 41.527 42.059 0.030 0.000 0.899 1357 L HN 0.160 nan 8.230 nan 0.000 0.433 1358 S N -1.172 114.553 115.700 0.041 0.000 2.399 1358 S HA -0.226 4.244 4.470 -0.000 0.000 0.231 1358 S C 2.146 176.782 174.600 0.059 0.000 1.022 1358 S CA 1.320 59.543 58.200 0.039 0.000 0.983 1358 S CB -0.510 62.705 63.200 0.024 0.000 0.803 1358 S HN 0.572 nan 8.310 nan 0.000 0.480 1359 C N 1.006 120.347 119.300 0.069 0.000 2.432 1359 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 1359 C C 2.921 178.036 174.990 0.208 0.000 1.249 1359 C CA 0.812 59.898 59.018 0.113 0.000 1.725 1359 C CB -1.612 26.195 27.740 0.112 0.000 2.028 1359 C HN 0.706 nan 8.230 nan 0.000 0.477 1360 C N 0.656 120.056 119.300 0.166 0.000 2.413 1360 C HA -0.117 4.343 4.460 -0.000 0.000 0.276 1360 C C 2.553 177.651 174.990 0.180 0.000 1.236 1360 C CA 1.261 60.391 59.018 0.188 0.000 1.735 1360 C CB -1.654 26.148 27.740 0.104 0.000 2.031 1360 C HN 0.659 nan 8.230 nan 0.000 0.474 1361 L N -0.203 121.082 121.223 0.103 0.000 2.275 1361 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 1361 L C 2.475 179.339 176.870 -0.009 0.000 1.119 1361 L CA 1.302 56.172 54.840 0.050 0.000 0.790 1361 L CB -0.831 41.247 42.059 0.033 0.000 0.919 1361 L HN 0.512 nan 8.230 nan 0.000 0.443 1362 H N -0.151 118.839 119.070 -0.133 0.000 2.390 1362 H HA -0.242 4.314 4.556 -0.000 0.000 0.298 1362 H C 1.344 176.339 175.328 -0.555 0.000 1.106 1362 H CA 1.993 57.825 56.048 -0.362 0.000 1.297 1362 H CB -0.038 29.423 29.762 -0.502 0.000 1.375 1362 H HN 0.343 nan 8.280 nan 0.000 0.509 1363 Y N -1.449 118.781 120.300 -0.116 0.000 2.470 1363 Y HA 0.196 4.746 4.550 -0.000 0.000 0.284 1363 Y C 0.517 176.352 175.900 -0.107 0.000 1.188 1363 Y CA -0.421 57.542 58.100 -0.228 0.000 1.269 1363 Y CB 0.178 38.435 38.460 -0.338 0.000 1.094 1363 Y HN 0.139 nan 8.280 nan 0.000 0.518 1364 C N 2.705 122.000 119.300 -0.008 0.000 2.136 1364 C HA 0.201 4.661 4.460 -0.000 0.000 0.381 1364 C C 0.576 175.552 174.990 -0.023 0.000 1.039 1364 C CA -1.243 57.788 59.018 0.021 0.000 1.491 1364 C CB -1.660 26.103 27.740 0.038 0.000 1.663 1364 C HN 0.392 nan 8.230 nan 0.000 0.470 1365 K N 0.756 121.143 120.400 -0.022 0.000 2.363 1365 K HA 0.296 4.616 4.320 -0.000 0.000 0.240 1365 K C -0.909 175.691 176.600 -0.001 0.000 1.169 1365 K CA -0.144 56.114 56.287 -0.049 0.000 1.131 1365 K CB 0.207 32.671 32.500 -0.060 0.000 1.771 1365 K HN 0.418 nan 8.250 nan 0.000 0.380 1366 D N 2.680 123.102 120.400 0.037 0.000 2.255 1366 D HA 0.263 4.903 4.640 -0.000 0.000 0.249 1366 D C -0.427 175.935 176.300 0.104 0.000 1.078 1366 D CA -0.163 53.904 54.000 0.112 0.000 0.896 1366 D CB 1.513 42.440 40.800 0.212 0.000 1.194 1366 D HN 0.350 nan 8.370 nan 0.000 0.429 1367 K N 0.315 120.786 120.400 0.117 0.000 2.469 1367 K HA 0.505 4.825 4.320 -0.000 0.000 0.254 1367 K C 0.434 177.135 176.600 0.168 0.000 0.939 1367 K CA -0.845 55.498 56.287 0.093 0.000 0.812 1367 K CB 2.432 34.943 32.500 0.017 0.000 1.301 1367 K HN 0.267 nan 8.250 nan 0.000 0.433 1368 A N 2.573 125.488 122.820 0.159 0.000 1.927 1368 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 1368 A C 1.720 179.416 177.584 0.186 0.000 1.185 1368 A CA 2.127 54.285 52.037 0.202 0.000 0.639 1368 A CB -0.626 18.437 19.000 0.105 0.000 0.820 1368 A HN 0.831 nan 8.150 nan 0.000 0.451 1369 K N -0.993 119.447 120.400 0.067 0.000 2.365 1369 K HA -0.094 4.226 4.320 -0.000 0.000 0.199 1369 K C 0.658 177.210 176.600 -0.081 0.000 1.045 1369 K CA 1.219 57.512 56.287 0.011 0.000 0.962 1369 K CB -0.321 32.177 32.500 -0.005 0.000 0.759 1369 K HN 0.261 nan 8.250 nan 0.000 0.469 1370 D N 1.213 121.486 120.400 -0.211 0.000 2.221 1370 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 1370 D C 0.523 176.378 176.300 -0.742 0.000 0.982 1370 D CA 1.059 54.730 54.000 -0.548 0.000 0.857 1370 D CB -0.141 40.123 40.800 -0.893 0.000 0.934 1370 D HN 0.357 nan 8.370 nan 0.000 0.475 1371 F N 0.206 120.159 119.950 0.006 0.000 2.837 1371 F HA 0.264 4.791 4.527 0.000 0.000 0.298 1371 F C 0.999 176.802 175.800 0.005 0.000 1.161 1371 F CA -0.862 57.141 58.000 0.005 0.000 1.353 1371 F CB -0.673 38.330 39.000 0.004 0.000 0.951 1371 F HN -0.176 nan 8.300 nan 0.000 0.508 1381 R N 3.727 124.277 120.500 0.082 0.000 2.744 1381 R HA 0.651 4.991 4.340 -0.000 0.000 0.279 1381 R C -1.325 175.044 176.300 0.114 0.000 0.977 1381 R CA -1.087 55.069 56.100 0.093 0.000 0.906 1381 R CB 2.716 33.049 30.300 0.056 0.000 1.197 1381 R HN 0.395 nan 8.270 nan 0.000 0.463 1382 L N 3.886 125.201 121.223 0.153 0.000 2.295 1382 L HA 0.278 4.618 4.340 -0.000 0.000 0.288 1382 L C -0.981 175.947 176.870 0.096 0.000 1.079 1382 L CA -0.345 54.607 54.840 0.186 0.000 0.830 1382 L CB 0.506 42.683 42.059 0.197 0.000 1.200 1382 L HN 0.477 nan 8.230 nan 0.000 0.438 1383 L N 6.297 127.554 121.223 0.058 0.000 2.410 1383 L HA 0.375 4.715 4.340 -0.000 0.000 0.273 1383 L C -0.401 176.512 176.870 0.072 0.000 1.144 1383 L CA 0.602 55.472 54.840 0.049 0.000 0.863 1383 L CB -0.080 41.995 42.059 0.026 0.000 1.140 1383 L HN 0.554 nan 8.230 nan 0.000 0.463 1384 R N 4.779 125.323 120.500 0.074 0.000 2.476 1384 R HA 0.284 4.624 4.340 -0.000 0.000 0.305 1384 R C -0.280 176.082 176.300 0.104 0.000 0.965 1384 R CA -0.305 55.848 56.100 0.088 0.000 0.867 1384 R CB 1.426 31.766 30.300 0.067 0.000 1.176 1384 R HN 0.735 nan 8.270 nan 0.000 0.447 1385 E N 0.867 121.164 120.200 0.161 0.000 2.501 1385 E HA 0.098 4.448 4.350 -0.000 0.000 0.201 1385 E C 0.007 176.757 176.600 0.251 0.000 1.016 1385 E CA -0.048 56.475 56.400 0.204 0.000 0.920 1385 E CB 1.439 31.311 29.700 0.286 0.000 1.023 1385 E HN 0.066 nan 8.360 nan 0.000 0.474 1386 V N 1.037 121.069 119.914 0.197 0.000 2.628 1386 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 1386 V C -1.039 175.083 176.094 0.047 0.000 1.045 1386 V CA -0.741 61.657 62.300 0.164 0.000 0.905 1386 V CB 1.954 33.893 31.823 0.193 0.000 0.997 1386 V HN -0.162 nan 8.190 nan 0.000 0.436 1387 V N 6.838 126.731 119.914 -0.035 0.000 2.577 1387 V HA 0.432 4.552 4.120 -0.000 0.000 0.303 1387 V C -0.476 175.537 176.094 -0.136 0.000 1.042 1387 V CA -0.724 61.510 62.300 -0.110 0.000 0.872 1387 V CB 1.601 33.294 31.823 -0.217 0.000 0.998 1387 V HN 0.812 nan 8.190 nan 0.000 0.423 1388 L N 6.318 127.490 121.223 -0.086 0.000 2.319 1388 L HA 0.469 4.809 4.340 -0.000 0.000 0.280 1388 L C -0.499 176.301 176.870 -0.117 0.000 1.099 1388 L CA 0.426 55.221 54.840 -0.075 0.000 0.828 1388 L CB 0.489 42.532 42.059 -0.027 0.000 1.150 1388 L HN 0.559 nan 8.230 nan 0.000 0.442 1389 L N 5.881 127.020 121.223 -0.140 0.000 2.264 1389 L HA 0.551 4.891 4.340 -0.000 0.000 0.287 1389 L C 0.095 176.917 176.870 -0.081 0.000 1.039 1389 L CA -0.157 54.590 54.840 -0.155 0.000 0.829 1389 L CB 1.088 43.000 42.059 -0.244 0.000 1.211 1389 L HN 0.715 nan 8.230 nan 0.000 0.427 1390 T N -0.115 114.409 114.554 -0.050 0.000 2.885 1390 T HA 0.212 4.561 4.350 -0.000 0.000 0.322 1390 T C -0.305 174.398 174.700 0.006 0.000 1.387 1390 T CA -0.503 61.593 62.100 -0.007 0.000 1.041 1390 T CB 1.752 70.624 68.868 0.007 0.000 1.287 1390 T HN 0.559 nan 8.240 nan 0.000 0.491 1391 D N 1.462 121.885 120.400 0.038 0.000 2.379 1391 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 1391 D C -0.087 176.235 176.300 0.037 0.000 1.065 1391 D CA 0.131 54.159 54.000 0.047 0.000 0.848 1391 D CB 0.509 41.363 40.800 0.089 0.000 0.949 1391 D HN 0.592 nan 8.370 nan 0.000 0.509 1392 D N 0.705 121.126 120.400 0.033 0.000 2.339 1392 D HA 0.010 4.650 4.640 -0.000 0.000 0.256 1392 D C 1.454 177.766 176.300 0.020 0.000 1.214 1392 D CA -0.278 53.739 54.000 0.029 0.000 0.877 1392 D CB 1.038 41.857 40.800 0.031 0.000 1.111 1392 D HN -0.292 nan 8.370 nan 0.000 0.478 1393 R N 3.378 123.889 120.500 0.018 0.000 2.092 1393 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 1393 R C 1.144 177.451 176.300 0.011 0.000 1.119 1393 R CA 1.384 57.492 56.100 0.013 0.000 0.970 1393 R CB -0.387 29.919 30.300 0.011 0.000 0.864 1393 R HN 0.489 nan 8.270 nan 0.000 0.440 1394 N N 0.450 119.157 118.700 0.012 0.000 2.106 1394 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 1394 N C 1.564 177.082 175.510 0.012 0.000 1.029 1394 N CA 1.293 54.350 53.050 0.011 0.000 0.848 1394 N CB -0.427 38.067 38.487 0.012 0.000 1.007 1394 N HN 0.161 nan 8.380 nan 0.000 0.423 1395 L N 2.074 123.306 121.223 0.015 0.000 2.042 1395 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 1395 L C 2.449 179.325 176.870 0.011 0.000 1.076 1395 L CA 1.598 56.447 54.840 0.015 0.000 0.749 1395 L CB -0.616 41.455 42.059 0.020 0.000 0.893 1395 L HN 0.100 nan 8.230 nan 0.000 0.432 1396 R N -1.154 119.351 120.500 0.008 0.000 2.091 1396 R HA -0.147 4.192 4.340 -0.000 0.000 0.238 1396 R C 2.078 178.380 176.300 0.003 0.000 1.136 1396 R CA 2.010 58.112 56.100 0.004 0.000 0.959 1396 R CB -0.392 29.910 30.300 0.003 0.000 0.856 1396 R HN 0.343 nan 8.270 nan 0.000 0.437 1397 V N 1.511 121.427 119.914 0.005 0.000 2.358 1397 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 1397 V C 2.219 178.316 176.094 0.005 0.000 1.047 1397 V CA 2.005 64.307 62.300 0.004 0.000 1.035 1397 V CB -0.409 31.417 31.823 0.004 0.000 0.658 1397 V HN 0.401 nan 8.190 nan 0.000 0.452 1398 K N 0.316 120.720 120.400 0.007 0.000 2.074 1398 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 1398 K C 2.274 178.879 176.600 0.009 0.000 1.048 1398 K CA 1.700 57.992 56.287 0.008 0.000 0.926 1398 K CB -0.471 32.036 32.500 0.011 0.000 0.713 1398 K HN 0.495 nan 8.250 nan 0.000 0.444 1399 A N 1.187 124.012 122.820 0.009 0.000 1.898 1399 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 1399 A C 2.055 179.643 177.584 0.006 0.000 1.181 1399 A CA 1.125 53.167 52.037 0.009 0.000 0.620 1399 A CB -0.439 18.564 19.000 0.005 0.000 0.819 1399 A HN 0.101 nan 8.150 nan 0.000 0.442 1400 L N 0.563 121.787 121.223 0.003 0.000 2.042 1400 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 1400 L C 2.905 179.776 176.870 0.002 0.000 1.076 1400 L CA 2.622 57.462 54.840 0.001 0.000 0.749 1400 L CB -1.372 40.686 42.059 -0.001 0.000 0.893 1400 L HN 0.665 nan 8.230 nan 0.000 0.432 1401 T N -4.154 110.402 114.554 0.003 0.000 3.085 1401 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 1401 T C 1.817 176.518 174.700 0.002 0.000 1.127 1401 T CA 0.586 62.687 62.100 0.001 0.000 1.103 1401 T CB -0.203 68.666 68.868 0.001 0.000 0.921 1401 T HN 0.227 nan 8.240 nan 0.000 0.510 1402 R N 0.820 121.324 120.500 0.006 0.000 2.393 1402 R HA 0.308 4.647 4.340 -0.000 0.000 0.244 1402 R C 0.113 176.422 176.300 0.014 0.000 0.920 1402 R CA -0.185 55.920 56.100 0.009 0.000 1.076 1402 R CB 0.098 30.406 30.300 0.014 0.000 1.119 1402 R HN 0.189 nan 8.270 nan 0.000 0.524 1403 N N 0.130 118.837 118.700 0.012 0.000 2.735 1403 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 1403 N C -1.245 174.279 175.510 0.024 0.000 1.083 1403 N CA 0.760 53.820 53.050 0.017 0.000 0.703 1403 N CB -1.087 37.412 38.487 0.021 0.000 1.005 1403 N HN -0.026 nan 8.380 nan 0.000 0.550 1404 V N 1.177 121.103 119.914 0.020 0.000 2.350 1404 V HA 0.317 4.437 4.120 -0.000 0.000 0.276 1404 V C -1.790 174.308 176.094 0.007 0.000 1.028 1404 V CA -1.385 60.929 62.300 0.024 0.000 0.860 1404 V CB 1.667 33.506 31.823 0.027 0.000 0.990 1404 V HN -0.049 nan 8.190 nan 0.000 0.453 1405 P HA 0.119 nan 4.420 nan 0.000 0.266 1405 P C -0.791 176.489 177.300 -0.034 0.000 1.195 1405 P CA 0.331 63.418 63.100 -0.022 0.000 0.768 1405 P CB 0.766 32.447 31.700 -0.033 0.000 0.838 1406 V N 4.486 124.376 119.914 -0.039 0.000 2.733 1406 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 1406 V C -1.272 174.799 176.094 -0.038 0.000 1.084 1406 V CA -0.576 61.700 62.300 -0.040 0.000 0.905 1406 V CB 1.852 33.661 31.823 -0.023 0.000 1.010 1406 V HN 0.377 nan 8.190 nan 0.000 0.424 1407 R N 3.302 123.777 120.500 -0.042 0.000 2.740 1407 R HA 0.419 4.759 4.340 -0.000 0.000 0.273 1407 R C -1.219 175.063 176.300 -0.030 0.000 0.998 1407 R CA -0.496 55.596 56.100 -0.013 0.000 0.900 1407 R CB 2.029 32.364 30.300 0.057 0.000 1.223 1407 R HN 1.090 nan 8.270 nan 0.000 0.466 1408 D N -0.068 120.318 120.400 -0.023 0.000 2.360 1408 D HA 0.135 4.774 4.640 -0.000 0.000 0.242 1408 D C 1.139 177.388 176.300 -0.085 0.000 1.184 1408 D CA -0.511 53.454 54.000 -0.057 0.000 0.930 1408 D CB 0.956 41.729 40.800 -0.044 0.000 1.161 1408 D HN 0.427 nan 8.370 nan 0.000 0.447 1409 I N 0.614 121.050 120.570 -0.223 0.000 2.286 1409 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 1409 I C -0.844 175.173 176.117 -0.167 0.000 1.104 1409 I CA 0.368 61.526 61.300 -0.238 0.000 1.397 1409 I CB -1.012 36.741 38.000 -0.411 0.000 1.072 1409 I HN 0.384 nan 8.210 nan 0.000 0.417 1410 P HA -0.173 nan 4.420 nan 0.000 0.215 1410 P C 1.499 178.788 177.300 -0.017 0.000 1.153 1410 P CA 1.749 64.786 63.100 -0.105 0.000 0.853 1410 P CB -0.005 31.642 31.700 -0.090 0.000 0.788 1411 A N -1.342 121.476 122.820 -0.003 0.000 1.902 1411 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 1411 A C 2.126 179.757 177.584 0.079 0.000 1.181 1411 A CA 1.334 53.391 52.037 0.033 0.000 0.623 1411 A CB -1.818 17.196 19.000 0.023 0.000 0.818 1411 A HN 0.143 nan 8.150 nan 0.000 0.443 1412 F N -0.210 119.723 119.950 -0.028 0.000 2.146 1412 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 1412 F C 1.860 177.719 175.800 0.099 0.000 1.096 1412 F CA 1.564 59.576 58.000 0.020 0.000 1.275 1412 F CB -0.159 38.790 39.000 -0.086 0.000 1.008 1412 F HN 0.204 nan 8.300 nan 0.000 0.480 1413 L N 0.042 121.361 121.223 0.160 0.000 2.046 1413 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 1413 L C 2.317 179.186 176.870 -0.002 0.000 1.077 1413 L CA 2.302 57.197 54.840 0.091 0.000 0.747 1413 L CB -1.161 40.938 42.059 0.067 0.000 0.896 1413 L HN 0.152 nan 8.230 nan 0.000 0.432 1414 T N -1.661 112.893 114.554 0.000 0.000 2.652 1414 T HA -0.294 4.056 4.350 -0.000 0.000 0.267 1414 T C 1.363 176.032 174.700 -0.052 0.000 1.039 1414 T CA 1.858 63.947 62.100 -0.019 0.000 1.153 1414 T CB -0.768 68.102 68.868 0.004 0.000 0.863 1414 T HN 0.647 nan 8.240 nan 0.000 0.428 1415 W N 2.167 123.331 121.300 -0.227 0.000 2.342 1415 W HA -0.082 4.578 4.660 0.000 0.000 0.297 1415 W C 2.473 178.816 176.519 -0.293 0.000 1.213 1415 W CA 1.140 58.318 57.345 -0.278 0.000 1.251 1415 W CB -0.452 28.771 29.460 -0.395 0.000 1.136 1415 W HN 0.240 nan 8.180 nan 0.000 0.526 1416 A N -0.104 122.442 122.820 -0.457 0.000 2.014 1416 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 1416 A C 1.102 178.458 177.584 -0.378 0.000 1.163 1416 A CA 1.254 52.964 52.037 -0.545 0.000 0.652 1416 A CB -0.660 18.272 19.000 -0.112 0.000 0.808 1416 A HN 0.451 nan 8.150 nan 0.000 0.449 1417 Q N -1.183 118.459 119.800 -0.263 0.000 2.443 1417 Q HA -0.146 4.194 4.340 -0.000 0.000 0.337 1417 Q C -0.601 175.333 176.000 -0.109 0.000 1.401 1417 Q CA 0.719 56.417 55.803 -0.175 0.000 0.943 1417 Q CB -2.030 26.576 28.738 -0.220 0.000 1.177 1417 Q HN 0.526 nan 8.270 nan 0.000 0.394 1418 V N 0.000 119.887 119.914 -0.045 0.000 2.409 1418 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1418 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1418 V CB 0.000 31.862 31.823 0.065 0.000 1.184 1418 V HN 0.000 nan 8.190 nan 0.000 0.556