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_C DATA FIRST_RESID 1241 DATA SEQUENCE LEIRPLFLVP DTNGFIDHLA SLARLLESRK YILVVPLIVI NELDGLAXXX DATA SEQUENCE XXXXXXXXXA RVVQEKARKS IEFLEQRFES RDSCLRALTS RGNELXXIAF DATA SEQUENCE RSXXXXXXXX XXDDLILSCC LHYCKDKAKX XXXXXXXXXI RLLREVVLLT DATA SEQUENCE DDRNLRVKAL TRNVPVRDIP AFLTWAQV 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 1241 L HA 0.000 nan 4.340 nan 0.000 0.249 1241 L C 0.000 176.899 176.870 0.048 0.000 1.165 1241 L CA 0.000 54.862 54.840 0.036 0.000 0.813 1241 L CB 0.000 42.079 42.059 0.033 0.000 0.961 1242 E N 2.924 123.158 120.200 0.055 0.000 2.158 1242 E HA 0.569 4.920 4.350 0.002 0.000 0.271 1242 E C -1.344 175.305 176.600 0.081 0.000 0.911 1242 E CA -0.730 55.715 56.400 0.075 0.000 0.767 1242 E CB 1.372 31.118 29.700 0.077 0.000 1.120 1242 E HN 0.359 nan 8.360 nan 0.000 0.405 1243 I N 4.755 125.383 120.570 0.096 0.000 2.339 1243 I HA 0.351 4.522 4.170 0.002 0.000 0.290 1243 I C -0.076 176.108 176.117 0.111 0.000 0.994 1243 I CA -0.418 60.921 61.300 0.065 0.000 1.191 1243 I CB 1.029 39.028 38.000 -0.003 0.000 1.343 1243 I HN 0.635 nan 8.210 nan 0.000 0.458 1244 R N 7.431 127.994 120.500 0.105 0.000 2.607 1244 R HA 0.412 4.753 4.340 0.002 0.000 0.278 1244 R C -2.729 173.654 176.300 0.138 0.000 1.637 1244 R CA -1.408 54.800 56.100 0.181 0.000 1.325 1244 R CB 1.289 31.687 30.300 0.163 0.000 1.211 1244 R HN 0.252 nan 8.270 nan 0.000 0.565 1245 P HA -0.042 nan 4.420 nan 0.000 0.261 1245 P C -0.468 176.957 177.300 0.209 0.000 1.203 1245 P CA 0.043 63.186 63.100 0.072 0.000 0.767 1245 P CB 0.994 32.677 31.700 -0.028 0.000 0.785 1246 L N 4.538 125.802 121.223 0.068 0.000 2.638 1246 L HA 0.433 4.774 4.340 0.002 0.000 0.195 1246 L C -0.079 176.642 176.870 -0.249 0.000 1.065 1246 L CA 0.958 55.729 54.840 -0.114 0.000 0.859 1246 L CB -0.255 41.544 42.059 -0.434 0.000 1.269 1246 L HN 0.038 nan 8.230 nan 0.000 0.484 1247 F N 1.939 121.906 119.950 0.028 0.000 2.404 1247 F HA 0.527 5.055 4.527 0.001 0.000 0.345 1247 F C -0.328 175.356 175.800 -0.193 0.000 1.110 1247 F CA -0.467 57.474 58.000 -0.097 0.000 1.130 1247 F CB 0.813 39.722 39.000 -0.151 0.000 1.129 1247 F HN -0.212 nan 8.300 nan 0.000 0.500 1248 L N 4.552 125.721 121.223 -0.091 0.000 2.349 1248 L HA 0.585 4.927 4.340 0.002 0.000 0.278 1248 L C -1.001 175.758 176.870 -0.186 0.000 0.996 1248 L CA -0.953 53.722 54.840 -0.275 0.000 0.825 1248 L CB 1.800 43.593 42.059 -0.443 0.000 1.243 1248 L HN 0.291 nan 8.230 nan 0.000 0.412 1249 V N 4.581 124.387 119.914 -0.178 0.000 2.334 1249 V HA 0.434 4.555 4.120 0.002 0.000 0.281 1249 V C -2.113 173.914 176.094 -0.112 0.000 1.016 1249 V CA -1.391 60.844 62.300 -0.109 0.000 0.832 1249 V CB 1.438 33.217 31.823 -0.072 0.000 0.999 1249 V HN 0.568 nan 8.190 nan 0.000 0.439 1250 P HA 0.496 nan 4.420 nan 0.000 0.285 1250 P C -1.378 175.945 177.300 0.037 0.000 1.280 1250 P CA -0.465 62.580 63.100 -0.092 0.000 0.862 1250 P CB 1.828 33.380 31.700 -0.247 0.000 1.153 1251 D N -0.982 119.437 120.400 0.031 0.000 2.569 1251 D HA 0.196 4.837 4.640 0.002 0.000 0.266 1251 D C 0.909 177.319 176.300 0.183 0.000 1.164 1251 D CA -0.442 53.613 54.000 0.092 0.000 1.071 1251 D CB -0.612 40.214 40.800 0.044 0.000 1.183 1251 D HN 0.147 nan 8.370 nan 0.000 0.613 1252 T N -0.299 114.352 114.554 0.162 0.000 2.746 1252 T HA -0.126 4.226 4.350 0.002 0.000 0.267 1252 T C 1.395 176.211 174.700 0.193 0.000 1.039 1252 T CA 1.317 63.536 62.100 0.198 0.000 1.142 1252 T CB -0.426 68.505 68.868 0.106 0.000 0.866 1252 T HN 0.385 nan 8.240 nan 0.000 0.444 1253 N N 1.104 119.873 118.700 0.114 0.000 2.192 1253 N HA -0.075 4.666 4.740 0.002 0.000 0.188 1253 N C 2.123 177.687 175.510 0.090 0.000 1.013 1253 N CA 1.272 54.372 53.050 0.083 0.000 0.863 1253 N CB -0.880 37.646 38.487 0.064 0.000 0.990 1253 N HN 0.517 nan 8.380 nan 0.000 0.430 1254 G N -0.152 108.686 108.800 0.064 0.000 2.440 1254 G HA2 -0.225 3.737 3.960 0.002 0.000 0.218 1254 G HA3 -0.225 3.737 3.960 0.002 0.000 0.218 1254 G C 1.338 176.172 174.900 -0.110 0.000 1.154 1254 G CA 0.417 45.497 45.100 -0.033 0.000 0.767 1254 G HN 0.275 nan 8.290 nan 0.000 0.552 1255 F N 0.221 120.185 119.950 0.025 0.000 2.234 1255 F HA 0.118 4.646 4.527 0.002 0.000 0.296 1255 F C 2.551 178.339 175.800 -0.020 0.000 1.089 1255 F CA 0.130 58.129 58.000 -0.002 0.000 1.343 1255 F CB 0.049 39.060 39.000 0.019 0.000 1.040 1255 F HN 0.001 nan 8.300 nan 0.000 0.498 1256 I N 0.093 120.759 120.570 0.159 0.000 2.163 1256 I HA -0.237 3.934 4.170 0.002 0.000 0.240 1256 I C 1.687 177.785 176.117 -0.032 0.000 1.081 1256 I CA 1.652 62.988 61.300 0.060 0.000 1.353 1256 I CB -1.037 36.990 38.000 0.044 0.000 1.054 1256 I HN 0.100 nan 8.210 nan 0.000 0.407 1257 D N -1.263 119.074 120.400 -0.105 0.000 2.355 1257 D HA 0.017 4.659 4.640 0.002 0.000 0.206 1257 D C 1.086 177.066 176.300 -0.533 0.000 1.010 1257 D CA 0.738 54.541 54.000 -0.328 0.000 0.875 1257 D CB 0.224 40.778 40.800 -0.410 0.000 0.966 1257 D HN 0.408 nan 8.370 nan 0.000 0.512 1258 H N 0.133 119.159 119.070 -0.074 0.000 2.637 1258 H HA 0.123 4.681 4.556 0.003 0.000 0.245 1258 H C 1.373 176.603 175.328 -0.164 0.000 1.190 1258 H CA -0.287 55.696 56.048 -0.109 0.000 0.934 1258 H CB 0.747 30.436 29.762 -0.123 0.000 1.950 1258 H HN -0.020 nan 8.280 nan 0.000 0.614 1259 L N 1.546 122.723 121.223 -0.076 0.000 2.043 1259 L HA -0.131 4.211 4.340 0.002 0.000 0.212 1259 L C 2.391 179.129 176.870 -0.222 0.000 1.075 1259 L CA 2.104 56.845 54.840 -0.165 0.000 0.752 1259 L CB -0.502 41.493 42.059 -0.107 0.000 0.891 1259 L HN 0.305 nan 8.230 nan 0.000 0.432 1260 A N -1.810 120.935 122.820 -0.124 0.000 1.933 1260 A HA -0.186 4.135 4.320 0.002 0.000 0.218 1260 A C 2.384 179.918 177.584 -0.082 0.000 1.175 1260 A CA 1.965 53.941 52.037 -0.101 0.000 0.628 1260 A CB -0.872 18.099 19.000 -0.047 0.000 0.814 1260 A HN 0.531 nan 8.150 nan 0.000 0.444 1261 S N -0.032 115.638 115.700 -0.050 0.000 2.368 1261 S HA -0.085 4.386 4.470 0.002 0.000 0.225 1261 S C 1.818 176.373 174.600 -0.074 0.000 1.030 1261 S CA 1.438 59.617 58.200 -0.034 0.000 0.999 1261 S CB -0.468 62.728 63.200 -0.006 0.000 0.844 1261 S HN 0.514 nan 8.310 nan 0.000 0.459 1262 L N 1.137 122.265 121.223 -0.158 0.000 2.083 1262 L HA -0.142 4.200 4.340 0.002 0.000 0.209 1262 L C 2.788 179.592 176.870 -0.110 0.000 1.083 1262 L CA 1.163 55.889 54.840 -0.191 0.000 0.752 1262 L CB -0.716 41.123 42.059 -0.366 0.000 0.899 1262 L HN 0.325 nan 8.230 nan 0.000 0.433 1263 A N 0.075 122.762 122.820 -0.223 0.000 1.877 1263 A HA -0.246 4.076 4.320 0.002 0.000 0.216 1263 A C 2.395 180.015 177.584 0.061 0.000 1.186 1263 A CA 1.732 53.707 52.037 -0.102 0.000 0.620 1263 A CB -0.545 18.303 19.000 -0.254 0.000 0.822 1263 A HN 0.288 nan 8.150 nan 0.000 0.443 1264 R N -0.452 120.062 120.500 0.024 0.000 2.096 1264 R HA -0.140 4.202 4.340 0.002 0.000 0.240 1264 R C 2.062 178.425 176.300 0.105 0.000 1.139 1264 R CA 1.883 58.018 56.100 0.058 0.000 0.952 1264 R CB -0.519 29.804 30.300 0.038 0.000 0.854 1264 R HN 0.549 nan 8.270 nan 0.000 0.436 1265 L N 0.099 121.391 121.223 0.115 0.000 2.012 1265 L HA -0.223 4.119 4.340 0.002 0.000 0.210 1265 L C 2.427 179.438 176.870 0.235 0.000 1.073 1265 L CA 0.940 55.904 54.840 0.208 0.000 0.748 1265 L CB -0.506 41.627 42.059 0.124 0.000 0.891 1265 L HN 0.280 nan 8.230 nan 0.000 0.431 1266 L N -0.104 121.224 121.223 0.176 0.000 2.056 1266 L HA -0.190 4.151 4.340 0.002 0.000 0.207 1266 L C 2.404 179.349 176.870 0.124 0.000 1.078 1266 L CA 1.702 56.644 54.840 0.169 0.000 0.749 1266 L CB -0.452 41.743 42.059 0.227 0.000 0.901 1266 L HN 0.197 nan 8.230 nan 0.000 0.433 1267 E N -0.657 119.618 120.200 0.125 0.000 2.160 1267 E HA -0.229 4.123 4.350 0.002 0.000 0.195 1267 E C 2.164 178.799 176.600 0.059 0.000 0.991 1267 E CA 1.342 57.793 56.400 0.086 0.000 0.810 1267 E CB -0.232 29.520 29.700 0.087 0.000 0.742 1267 E HN 0.736 nan 8.360 nan 0.000 0.466 1268 S N 0.256 116.001 115.700 0.074 0.000 2.447 1268 S HA -0.132 4.339 4.470 0.002 0.000 0.233 1268 S C 0.997 175.583 174.600 -0.024 0.000 1.006 1268 S CA 0.495 58.717 58.200 0.037 0.000 0.957 1268 S CB 0.036 63.284 63.200 0.080 0.000 0.773 1268 S HN 0.132 nan 8.310 nan 0.000 0.507 1269 R N -0.004 120.484 120.500 -0.019 0.000 3.994 1269 R HA -0.149 4.193 4.340 0.002 0.000 0.403 1269 R C 0.616 176.827 176.300 -0.149 0.000 1.126 1269 R CA 1.642 57.707 56.100 -0.058 0.000 1.143 1269 R CB -2.538 27.734 30.300 -0.047 0.000 1.695 1269 R HN 0.618 nan 8.270 nan 0.000 0.555 1270 K N -0.243 119.982 120.400 -0.293 0.000 2.365 1270 K HA 0.065 4.386 4.320 0.002 0.000 0.197 1270 K C 0.309 176.497 176.600 -0.686 0.000 1.042 1270 K CA 1.085 57.027 56.287 -0.575 0.000 0.987 1270 K CB 0.175 32.136 32.500 -0.899 0.000 0.779 1270 K HN 0.234 nan 8.250 nan 0.000 0.484 1271 Y N -0.242 120.046 120.300 -0.020 0.000 2.570 1271 Y HA 0.449 5.000 4.550 0.002 0.000 0.345 1271 Y C -0.167 175.671 175.900 -0.103 0.000 1.014 1271 Y CA -1.350 56.706 58.100 -0.074 0.000 1.063 1271 Y CB 1.496 39.938 38.460 -0.028 0.000 1.272 1271 Y HN -0.247 nan 8.280 nan 0.000 0.477 1272 I N 3.209 123.777 120.570 -0.002 0.000 2.355 1272 I HA 0.190 4.362 4.170 0.002 0.000 0.288 1272 I C -1.074 175.067 176.117 0.040 0.000 0.999 1272 I CA -0.606 60.698 61.300 0.006 0.000 1.163 1272 I CB 1.013 39.016 38.000 0.004 0.000 1.316 1272 I HN 0.275 nan 8.210 nan 0.000 0.454 1273 L N 7.664 128.906 121.223 0.032 0.000 2.281 1273 L HA 0.363 4.704 4.340 0.002 0.000 0.285 1273 L C -0.244 176.636 176.870 0.017 0.000 1.074 1273 L CA -0.221 54.628 54.840 0.016 0.000 0.817 1273 L CB 1.387 43.481 42.059 0.057 0.000 1.168 1273 L HN 0.282 nan 8.230 nan 0.000 0.434 1274 V N 5.741 125.637 119.914 -0.030 0.000 2.334 1274 V HA 0.313 4.434 4.120 0.002 0.000 0.281 1274 V C 0.146 176.249 176.094 0.015 0.000 1.016 1274 V CA -0.725 61.534 62.300 -0.068 0.000 0.832 1274 V CB 1.905 33.513 31.823 -0.359 0.000 0.999 1274 V HN 0.413 nan 8.190 nan 0.000 0.439 1275 V N 7.756 127.732 119.914 0.104 0.000 2.350 1275 V HA 0.336 4.457 4.120 0.002 0.000 0.276 1275 V C -2.251 173.891 176.094 0.080 0.000 1.028 1275 V CA -2.160 60.226 62.300 0.143 0.000 0.860 1275 V CB 1.503 33.451 31.823 0.209 0.000 0.990 1275 V HN 0.678 nan 8.190 nan 0.000 0.453 1276 P HA 0.095 nan 4.420 nan 0.000 0.267 1276 P C 1.126 178.434 177.300 0.013 0.000 1.205 1276 P CA 0.025 63.146 63.100 0.034 0.000 0.765 1276 P CB 0.728 32.448 31.700 0.034 0.000 0.828 1277 L N 3.127 124.346 121.223 -0.007 0.000 2.137 1277 L HA -0.219 4.122 4.340 0.002 0.000 0.213 1277 L C 1.862 178.723 176.870 -0.015 0.000 1.085 1277 L CA 1.629 56.452 54.840 -0.028 0.000 0.760 1277 L CB -0.307 41.737 42.059 -0.025 0.000 0.893 1277 L HN 0.378 nan 8.230 nan 0.000 0.434 1278 I N -1.089 119.480 120.570 -0.001 0.000 2.614 1278 I HA -0.208 3.964 4.170 0.002 0.000 0.258 1278 I C 2.066 178.188 176.117 0.009 0.000 1.189 1278 I CA 1.126 62.430 61.300 0.006 0.000 1.462 1278 I CB -0.008 37.998 38.000 0.010 0.000 1.092 1278 I HN -0.046 nan 8.210 nan 0.000 0.442 1279 V N 0.588 120.508 119.914 0.010 0.000 2.379 1279 V HA -0.224 3.898 4.120 0.002 0.000 0.245 1279 V C 2.381 178.441 176.094 -0.056 0.000 1.044 1279 V CA 1.921 64.227 62.300 0.010 0.000 1.036 1279 V CB -0.464 31.402 31.823 0.071 0.000 0.664 1279 V HN 0.338 nan 8.190 nan 0.000 0.453 1280 I N 0.742 121.255 120.570 -0.095 0.000 2.286 1280 I HA -0.205 3.966 4.170 0.002 0.000 0.248 1280 I C 2.302 178.405 176.117 -0.023 0.000 1.115 1280 I CA 1.336 62.542 61.300 -0.157 0.000 1.392 1280 I CB -0.557 37.289 38.000 -0.256 0.000 1.065 1280 I HN 0.373 nan 8.210 nan 0.000 0.418 1281 N N 0.756 119.468 118.700 0.021 0.000 2.142 1281 N HA -0.198 4.544 4.740 0.002 0.000 0.186 1281 N C 1.764 177.295 175.510 0.035 0.000 1.023 1281 N CA 1.124 54.208 53.050 0.057 0.000 0.852 1281 N CB -0.334 38.175 38.487 0.038 0.000 0.998 1281 N HN 0.428 nan 8.380 nan 0.000 0.424 1282 E N 0.785 120.995 120.200 0.017 0.000 2.077 1282 E HA -0.096 4.255 4.350 0.002 0.000 0.193 1282 E C 1.895 178.504 176.600 0.016 0.000 0.989 1282 E CA 0.684 57.094 56.400 0.017 0.000 0.800 1282 E CB -0.001 29.712 29.700 0.020 0.000 0.746 1282 E HN 0.267 nan 8.360 nan 0.000 0.452 1283 L N 0.761 121.984 121.223 -0.001 0.000 2.141 1283 L HA -0.157 4.185 4.340 0.002 0.000 0.209 1283 L C 2.398 179.282 176.870 0.024 0.000 1.094 1283 L CA 0.823 55.658 54.840 -0.008 0.000 0.763 1283 L CB -0.288 41.721 42.059 -0.085 0.000 0.908 1283 L HN 0.173 nan 8.230 nan 0.000 0.437 1284 D N 0.046 120.481 120.400 0.059 0.000 2.144 1284 D HA -0.125 4.516 4.640 0.002 0.000 0.200 1284 D C 2.019 178.349 176.300 0.051 0.000 0.978 1284 D CA 1.421 55.486 54.000 0.109 0.000 0.833 1284 D CB 0.183 41.112 40.800 0.215 0.000 0.961 1284 D HN 0.316 nan 8.370 nan 0.000 0.470 1285 G N 0.998 109.818 108.800 0.033 0.000 2.414 1285 G HA2 -0.191 3.771 3.960 0.002 0.000 0.215 1285 G HA3 -0.191 3.771 3.960 0.002 0.000 0.215 1285 G C 1.931 176.841 174.900 0.016 0.000 1.188 1285 G CA 0.288 45.398 45.100 0.016 0.000 0.783 1285 G HN 0.273 nan 8.290 nan 0.000 0.537 1286 L N 1.090 122.325 121.223 0.020 0.000 2.127 1286 L HA 0.026 4.367 4.340 0.002 0.000 0.211 1286 L C 2.471 179.353 176.870 0.021 0.000 1.089 1286 L CA 0.379 55.230 54.840 0.019 0.000 0.757 1286 L CB -0.662 41.410 42.059 0.022 0.000 0.899 1286 L HN 0.315 nan 8.230 nan 0.000 0.434 1301 R N -0.674 119.831 120.500 0.008 0.000 3.862 1301 R HA -0.227 4.114 4.340 0.002 0.000 0.470 1301 R C 1.076 177.379 176.300 0.006 0.000 0.879 1301 R CA 2.428 58.532 56.100 0.007 0.000 1.508 1301 R CB -2.058 28.245 30.300 0.005 0.000 2.170 1301 R HN 1.926 nan 8.270 nan 0.000 0.496 1302 V N 0.931 120.848 119.914 0.005 0.000 2.719 1302 V HA 0.006 4.127 4.120 0.002 0.000 0.252 1302 V C 1.697 177.794 176.094 0.005 0.000 1.065 1302 V CA 1.751 64.053 62.300 0.004 0.000 1.086 1302 V CB 0.554 32.378 31.823 0.002 0.000 0.700 1302 V HN 0.423 nan 8.190 nan 0.000 0.467 1303 V N -1.539 118.380 119.914 0.008 0.000 3.542 1303 V HA 0.170 4.292 4.120 0.002 0.000 0.296 1303 V C 2.006 178.110 176.094 0.016 0.000 1.364 1303 V CA 1.208 63.514 62.300 0.011 0.000 1.118 1303 V CB -0.324 31.507 31.823 0.014 0.000 0.972 1303 V HN 0.630 nan 8.190 nan 0.000 0.430 1304 Q N 1.280 121.088 119.800 0.015 0.000 2.084 1304 Q HA -0.277 4.064 4.340 0.002 0.000 0.202 1304 Q C 2.198 178.211 176.000 0.021 0.000 0.978 1304 Q CA 2.459 58.272 55.803 0.018 0.000 0.844 1304 Q CB -0.067 28.680 28.738 0.014 0.000 0.898 1304 Q HN 0.743 nan 8.270 nan 0.000 0.426 1305 E N 0.659 120.870 120.200 0.018 0.000 2.077 1305 E HA -0.178 4.173 4.350 0.002 0.000 0.193 1305 E C 1.671 178.286 176.600 0.026 0.000 0.989 1305 E CA 1.688 58.100 56.400 0.021 0.000 0.800 1305 E CB 0.030 29.740 29.700 0.015 0.000 0.746 1305 E HN 0.306 nan 8.360 nan 0.000 0.452 1306 K N -0.280 120.134 120.400 0.023 0.000 2.097 1306 K HA -0.055 4.267 4.320 0.002 0.000 0.206 1306 K C 2.115 178.742 176.600 0.045 0.000 1.049 1306 K CA 1.115 57.419 56.287 0.028 0.000 0.933 1306 K CB -0.194 32.317 32.500 0.017 0.000 0.717 1306 K HN 0.213 nan 8.250 nan 0.000 0.442 1307 A N 1.504 124.348 122.820 0.040 0.000 1.898 1307 A HA -0.156 4.165 4.320 0.002 0.000 0.216 1307 A C 1.999 179.609 177.584 0.043 0.000 1.181 1307 A CA 1.179 53.240 52.037 0.041 0.000 0.620 1307 A CB -0.340 18.679 19.000 0.032 0.000 0.819 1307 A HN 0.200 nan 8.150 nan 0.000 0.442 1308 R N -0.077 120.449 120.500 0.044 0.000 2.091 1308 R HA -0.138 4.203 4.340 0.002 0.000 0.238 1308 R C 2.144 178.484 176.300 0.066 0.000 1.136 1308 R CA 1.758 57.889 56.100 0.051 0.000 0.959 1308 R CB -0.317 30.009 30.300 0.043 0.000 0.856 1308 R HN 0.496 nan 8.270 nan 0.000 0.437 1309 K N 0.071 120.511 120.400 0.066 0.000 2.097 1309 K HA -0.029 4.292 4.320 0.002 0.000 0.205 1309 K C 2.249 178.925 176.600 0.127 0.000 1.050 1309 K CA 1.362 57.700 56.287 0.085 0.000 0.938 1309 K CB 0.028 32.565 32.500 0.062 0.000 0.718 1309 K HN 0.032 nan 8.250 nan 0.000 0.442 1310 S N 1.078 116.846 115.700 0.114 0.000 2.355 1310 S HA -0.078 4.393 4.470 0.002 0.000 0.222 1310 S C 1.880 176.543 174.600 0.104 0.000 1.031 1310 S CA 0.837 59.123 58.200 0.144 0.000 0.993 1310 S CB -0.094 63.147 63.200 0.069 0.000 0.859 1310 S HN 0.152 nan 8.310 nan 0.000 0.453 1311 I N 2.063 122.660 120.570 0.045 0.000 2.179 1311 I HA -0.122 4.049 4.170 0.002 0.000 0.242 1311 I C 2.402 178.560 176.117 0.068 0.000 1.088 1311 I CA 1.333 62.645 61.300 0.021 0.000 1.357 1311 I CB -1.379 36.661 38.000 0.067 0.000 1.051 1311 I HN 0.387 nan 8.210 nan 0.000 0.409 1312 E N 0.121 120.385 120.200 0.106 0.000 2.070 1312 E HA -0.292 4.060 4.350 0.002 0.000 0.197 1312 E C 2.187 178.871 176.600 0.140 0.000 1.004 1312 E CA 1.666 58.134 56.400 0.114 0.000 0.805 1312 E CB -0.354 29.415 29.700 0.115 0.000 0.744 1312 E HN 0.463 nan 8.360 nan 0.000 0.451 1313 F N 1.344 121.320 119.950 0.043 0.000 2.075 1313 F HA -0.182 4.346 4.527 0.002 0.000 0.297 1313 F C 2.024 177.857 175.800 0.054 0.000 1.113 1313 F CA 1.271 59.305 58.000 0.057 0.000 1.218 1313 F CB -0.122 38.932 39.000 0.090 0.000 0.984 1313 F HN -0.101 nan 8.300 nan 0.000 0.472 1314 L N 0.173 121.396 121.223 -0.001 0.000 2.046 1314 L HA -0.190 4.151 4.340 0.002 0.000 0.208 1314 L C 2.449 179.325 176.870 0.010 0.000 1.077 1314 L CA 1.628 56.419 54.840 -0.083 0.000 0.747 1314 L CB -0.809 41.243 42.059 -0.011 0.000 0.896 1314 L HN 0.220 nan 8.230 nan 0.000 0.432 1315 E N -0.285 119.909 120.200 -0.010 0.000 2.051 1315 E HA -0.296 4.055 4.350 0.002 0.000 0.192 1315 E C 2.221 178.840 176.600 0.031 0.000 0.991 1315 E CA 1.293 57.714 56.400 0.034 0.000 0.799 1315 E CB -0.021 29.720 29.700 0.068 0.000 0.748 1315 E HN 0.423 nan 8.360 nan 0.000 0.449 1316 Q N 0.194 119.981 119.800 -0.022 0.000 2.084 1316 Q HA -0.190 4.152 4.340 0.002 0.000 0.202 1316 Q C 2.093 178.031 176.000 -0.105 0.000 0.978 1316 Q CA 1.204 56.981 55.803 -0.043 0.000 0.844 1316 Q CB 0.208 28.924 28.738 -0.036 0.000 0.898 1316 Q HN 0.011 nan 8.270 nan 0.000 0.426 1317 R N -0.338 120.015 120.500 -0.244 0.000 2.066 1317 R HA -0.082 4.260 4.340 0.002 0.000 0.232 1317 R C 2.078 178.224 176.300 -0.256 0.000 1.131 1317 R CA 1.198 57.099 56.100 -0.333 0.000 0.955 1317 R CB -1.154 28.773 30.300 -0.622 0.000 0.851 1317 R HN 0.314 nan 8.270 nan 0.000 0.432 1318 F N 1.762 121.610 119.950 -0.169 0.000 2.126 1318 F HA -0.167 4.361 4.527 0.002 0.000 0.299 1318 F C 2.319 178.079 175.800 -0.065 0.000 1.096 1318 F CA 1.514 59.450 58.000 -0.107 0.000 1.255 1318 F CB -0.181 38.749 39.000 -0.117 0.000 0.997 1318 F HN 0.153 nan 8.300 nan 0.000 0.479 1319 E N -0.985 119.287 120.200 0.120 0.000 2.153 1319 E HA -0.201 4.151 4.350 0.002 0.000 0.194 1319 E C 2.098 178.713 176.600 0.025 0.000 0.988 1319 E CA 1.245 57.685 56.400 0.067 0.000 0.811 1319 E CB -0.291 29.441 29.700 0.053 0.000 0.746 1319 E HN 0.201 nan 8.360 nan 0.000 0.466 1320 S N 0.195 115.888 115.700 -0.012 0.000 2.607 1320 S HA -0.049 4.422 4.470 0.002 0.000 0.224 1320 S C 0.423 175.003 174.600 -0.034 0.000 0.969 1320 S CA 0.059 58.242 58.200 -0.029 0.000 0.927 1320 S CB -0.255 62.914 63.200 -0.053 0.000 0.772 1320 S HN 0.188 nan 8.310 nan 0.000 0.533 1321 R N 1.338 121.820 120.500 -0.029 0.000 3.531 1321 R HA -0.123 4.218 4.340 0.002 0.000 0.280 1321 R C -0.830 175.429 176.300 -0.068 0.000 1.130 1321 R CA 0.783 56.868 56.100 -0.026 0.000 0.757 1321 R CB -2.384 27.917 30.300 0.001 0.000 1.218 1321 R HN 0.493 nan 8.270 nan 0.000 0.454 1322 D N 0.765 121.083 120.400 -0.135 0.000 2.472 1322 D HA 0.005 4.646 4.640 0.002 0.000 0.248 1322 D C 1.034 177.254 176.300 -0.133 0.000 1.174 1322 D CA 0.865 54.777 54.000 -0.147 0.000 0.883 1322 D CB 0.750 41.417 40.800 -0.222 0.000 1.149 1322 D HN 0.356 nan 8.370 nan 0.000 0.488 1323 S N 1.959 117.615 115.700 -0.074 0.000 2.561 1323 S HA -0.083 4.388 4.470 0.002 0.000 0.225 1323 S C 1.596 176.173 174.600 -0.038 0.000 0.977 1323 S CA -0.109 58.066 58.200 -0.041 0.000 0.926 1323 S CB -0.044 63.147 63.200 -0.016 0.000 0.769 1323 S HN 0.556 nan 8.310 nan 0.000 0.533 1324 C N 1.279 120.541 119.300 -0.062 0.000 2.780 1324 C HA 0.597 5.059 4.460 0.002 0.000 0.287 1324 C C 0.020 174.975 174.990 -0.059 0.000 1.288 1324 C CA -0.627 58.368 59.018 -0.039 0.000 1.713 1324 C CB -1.623 26.103 27.740 -0.022 0.000 1.955 1324 C HN 0.565 nan 8.230 nan 0.000 0.613 1325 L N 1.679 122.813 121.223 -0.148 0.000 2.406 1325 L HA 0.595 4.936 4.340 0.002 0.000 0.272 1325 L C -0.608 176.107 176.870 -0.259 0.000 0.980 1325 L CA -0.191 54.502 54.840 -0.244 0.000 0.831 1325 L CB 0.584 42.360 42.059 -0.471 0.000 1.253 1325 L HN 0.134 nan 8.230 nan 0.000 0.406 1326 R N 3.501 123.976 120.500 -0.041 0.000 2.807 1326 R HA 0.940 5.281 4.340 0.002 0.000 0.276 1326 R C -1.222 175.267 176.300 0.315 0.000 0.979 1326 R CA -0.992 55.201 56.100 0.154 0.000 0.928 1326 R CB 2.070 32.458 30.300 0.148 0.000 1.191 1326 R HN 0.707 nan 8.270 nan 0.000 0.471 1327 A N 1.881 124.928 122.820 0.378 0.000 2.355 1327 A HA 0.705 5.027 4.320 0.002 0.000 0.324 1327 A C -1.467 176.178 177.584 0.102 0.000 1.117 1327 A CA -0.589 51.568 52.037 0.201 0.000 0.785 1327 A CB 1.296 20.310 19.000 0.025 0.000 1.254 1327 A HN 0.482 nan 8.150 nan 0.000 0.453 1328 L N 1.691 122.947 121.223 0.056 0.000 2.381 1328 L HA 0.571 4.912 4.340 0.002 0.000 0.274 1328 L C 0.717 177.577 176.870 -0.018 0.000 0.988 1328 L CA 0.115 54.968 54.840 0.023 0.000 0.824 1328 L CB 2.121 44.211 42.059 0.052 0.000 1.263 1328 L HN 0.926 nan 8.230 nan 0.000 0.410 1329 T N 0.204 114.731 114.554 -0.044 0.000 2.860 1329 T HA 0.201 4.552 4.350 0.002 0.000 0.299 1329 T C 1.454 176.121 174.700 -0.055 0.000 1.045 1329 T CA 0.088 62.160 62.100 -0.046 0.000 1.071 1329 T CB 0.873 69.714 68.868 -0.044 0.000 0.985 1329 T HN 0.821 nan 8.240 nan 0.000 0.537 1330 S N 2.538 118.216 115.700 -0.036 0.000 2.412 1330 S HA -0.355 4.117 4.470 0.002 0.000 0.246 1330 S C 1.913 176.487 174.600 -0.043 0.000 1.073 1330 S CA 1.650 59.832 58.200 -0.030 0.000 1.186 1330 S CB -0.889 62.299 63.200 -0.020 0.000 1.084 1330 S HN 0.825 nan 8.310 nan 0.000 0.434 1331 R N 1.581 122.052 120.500 -0.049 0.000 2.293 1331 R HA 0.117 4.459 4.340 0.002 0.000 0.219 1331 R C 1.722 177.952 176.300 -0.117 0.000 1.091 1331 R CA 0.607 56.674 56.100 -0.056 0.000 1.004 1331 R CB -0.685 29.592 30.300 -0.040 0.000 0.865 1331 R HN 0.829 nan 8.270 nan 0.000 0.469 1332 G N 0.233 108.920 108.800 -0.188 0.000 2.148 1332 G HA2 -0.183 3.778 3.960 0.002 0.000 0.203 1332 G HA3 -0.183 3.778 3.960 0.002 0.000 0.203 1332 G C -0.534 174.096 174.900 -0.449 0.000 0.993 1332 G CA -0.615 44.208 45.100 -0.462 0.000 0.661 1332 G HN 0.218 nan 8.290 nan 0.000 0.518 1333 N N 1.284 119.867 118.700 -0.195 0.000 2.421 1333 N HA 0.348 5.089 4.740 0.002 0.000 0.285 1333 N C 0.031 175.515 175.510 -0.043 0.000 1.027 1333 N CA -0.266 52.728 53.050 -0.093 0.000 0.918 1333 N CB 1.206 39.666 38.487 -0.044 0.000 1.152 1333 N HN 0.481 nan 8.380 nan 0.000 0.485 1334 E N 1.594 121.803 120.200 0.016 0.000 2.383 1334 E HA 0.267 4.618 4.350 0.002 0.000 0.264 1334 E C -0.154 176.484 176.600 0.062 0.000 1.050 1334 E CA 0.010 56.456 56.400 0.076 0.000 0.896 1334 E CB 1.099 30.879 29.700 0.132 0.000 0.982 1334 E HN 0.336 nan 8.360 nan 0.000 0.424 1339 A N 6.905 129.575 122.820 -0.250 0.000 2.855 1339 A HA 0.622 4.944 4.320 0.002 0.000 0.301 1339 A C -0.768 176.660 177.584 -0.260 0.000 1.076 1339 A CA -0.344 51.456 52.037 -0.395 0.000 1.004 1339 A CB -0.085 18.808 19.000 -0.179 0.000 1.152 1339 A HN 0.951 nan 8.150 nan 0.000 0.531 1340 F N -1.045 118.760 119.950 -0.242 0.000 2.569 1340 F HA 0.772 5.301 4.527 0.002 0.000 0.312 1340 F C -0.207 175.534 175.800 -0.100 0.000 1.109 1340 F CA -2.061 55.838 58.000 -0.168 0.000 0.919 1340 F CB 1.097 39.985 39.000 -0.185 0.000 1.211 1340 F HN 0.194 nan 8.300 nan 0.000 0.446 1341 R N 2.159 122.613 120.500 -0.076 0.000 3.055 1341 R HA -0.083 4.259 4.340 0.002 0.000 0.265 1341 R C -1.634 174.674 176.300 0.013 0.000 0.947 1341 R CA 0.875 56.950 56.100 -0.042 0.000 0.652 1341 R CB -1.746 28.549 30.300 -0.008 0.000 1.367 1341 R HN 1.058 nan 8.270 nan 0.000 0.441 1354 D N 1.367 121.773 120.400 0.010 0.000 2.178 1354 D HA -0.018 4.623 4.640 0.002 0.000 0.201 1354 D C 2.303 178.610 176.300 0.011 0.000 0.980 1354 D CA 0.679 54.685 54.000 0.010 0.000 0.842 1354 D CB 0.022 40.827 40.800 0.008 0.000 0.948 1354 D HN 0.362 nan 8.370 nan 0.000 0.472 1355 L N 0.315 121.544 121.223 0.011 0.000 2.093 1355 L HA -0.089 4.253 4.340 0.002 0.000 0.208 1355 L C 2.460 179.340 176.870 0.016 0.000 1.085 1355 L CA 0.646 55.492 54.840 0.011 0.000 0.755 1355 L CB -0.233 41.831 42.059 0.008 0.000 0.904 1355 L HN -0.007 nan 8.230 nan 0.000 0.435 1356 I N -0.503 120.078 120.570 0.018 0.000 2.252 1356 I HA -0.289 3.882 4.170 0.002 0.000 0.245 1356 I C 2.359 178.489 176.117 0.022 0.000 1.102 1356 I CA 1.270 62.582 61.300 0.021 0.000 1.385 1356 I CB -0.223 37.788 38.000 0.020 0.000 1.064 1356 I HN 0.204 nan 8.210 nan 0.000 0.414 1357 L N 0.433 121.666 121.223 0.018 0.000 2.083 1357 L HA -0.195 4.147 4.340 0.002 0.000 0.209 1357 L C 2.837 179.726 176.870 0.031 0.000 1.083 1357 L CA 1.671 56.523 54.840 0.020 0.000 0.752 1357 L CB -0.641 41.426 42.059 0.014 0.000 0.899 1357 L HN 0.370 nan 8.230 nan 0.000 0.433 1358 S N -1.266 114.452 115.700 0.030 0.000 2.399 1358 S HA -0.203 4.269 4.470 0.002 0.000 0.231 1358 S C 2.113 176.754 174.600 0.068 0.000 1.022 1358 S CA 1.142 59.366 58.200 0.040 0.000 0.983 1358 S CB -1.055 62.159 63.200 0.024 0.000 0.803 1358 S HN 0.434 nan 8.310 nan 0.000 0.480 1359 C N 1.316 120.652 119.300 0.061 0.000 2.413 1359 C HA -0.084 4.378 4.460 0.002 0.000 0.276 1359 C C 3.112 178.201 174.990 0.165 0.000 1.236 1359 C CA 0.593 59.672 59.018 0.101 0.000 1.735 1359 C CB -1.815 25.961 27.740 0.060 0.000 2.031 1359 C HN 0.748 nan 8.230 nan 0.000 0.474 1360 C N 0.466 119.824 119.300 0.097 0.000 2.429 1360 C HA -0.079 4.383 4.460 0.002 0.000 0.277 1360 C C 2.582 177.636 174.990 0.107 0.000 1.262 1360 C CA 0.849 59.920 59.018 0.088 0.000 1.733 1360 C CB -1.519 26.243 27.740 0.035 0.000 2.010 1360 C HN 0.603 nan 8.230 nan 0.000 0.483 1361 L N -0.094 121.178 121.223 0.082 0.000 2.191 1361 L HA -0.172 4.169 4.340 0.002 0.000 0.212 1361 L C 2.500 179.396 176.870 0.043 0.000 1.103 1361 L CA 1.535 56.406 54.840 0.052 0.000 0.769 1361 L CB -0.813 41.269 42.059 0.037 0.000 0.908 1361 L HN 0.476 nan 8.230 nan 0.000 0.438 1362 H N -0.780 118.279 119.070 -0.017 0.000 2.387 1362 H HA -0.180 4.378 4.556 0.003 0.000 0.299 1362 H C 1.420 176.560 175.328 -0.314 0.000 1.090 1362 H CA 1.754 57.722 56.048 -0.134 0.000 1.332 1362 H CB 0.078 29.777 29.762 -0.106 0.000 1.386 1362 H HN 0.273 nan 8.280 nan 0.000 0.516 1363 Y N -1.254 118.959 120.300 -0.145 0.000 2.461 1363 Y HA 0.175 4.727 4.550 0.002 0.000 0.277 1363 Y C 0.597 176.381 175.900 -0.194 0.000 1.182 1363 Y CA -0.379 57.523 58.100 -0.329 0.000 1.276 1363 Y CB 0.043 38.218 38.460 -0.475 0.000 1.087 1363 Y HN 0.133 nan 8.280 nan 0.000 0.519 1364 C N 2.755 122.036 119.300 -0.032 0.000 2.442 1364 C HA 0.349 4.811 4.460 0.002 0.000 0.362 1364 C C 0.081 175.031 174.990 -0.068 0.000 1.242 1364 C CA -0.528 58.480 59.018 -0.017 0.000 1.741 1364 C CB -1.910 25.828 27.740 -0.004 0.000 2.378 1364 C HN 0.431 nan 8.230 nan 0.000 0.549 1365 K N 2.231 122.611 120.400 -0.033 0.000 2.764 1365 K HA 0.332 4.653 4.320 0.002 0.000 0.239 1365 K C -1.406 175.196 176.600 0.003 0.000 1.048 1365 K CA -0.256 56.005 56.287 -0.044 0.000 1.057 1365 K CB 0.290 32.748 32.500 -0.069 0.000 1.251 1365 K HN 0.357 nan 8.250 nan 0.000 0.524 1366 D N 3.781 124.182 120.400 0.002 0.000 2.352 1366 D HA 0.089 4.730 4.640 0.002 0.000 0.245 1366 D C -0.520 175.790 176.300 0.017 0.000 1.224 1366 D CA -0.154 53.857 54.000 0.018 0.000 0.879 1366 D CB 0.985 41.793 40.800 0.014 0.000 1.057 1366 D HN 0.434 nan 8.370 nan 0.000 0.491 1367 K N 0.894 121.311 120.400 0.029 0.000 2.174 1367 K HA 0.480 4.801 4.320 0.002 0.000 0.275 1367 K C 0.034 176.649 176.600 0.026 0.000 1.015 1367 K CA -0.677 55.626 56.287 0.026 0.000 0.933 1367 K CB 1.502 34.024 32.500 0.037 0.000 1.025 1367 K HN 0.347 nan 8.250 nan 0.000 0.463 1368 A N 3.564 126.396 122.820 0.020 0.000 2.409 1368 A HA 0.114 4.436 4.320 0.002 0.000 0.267 1368 A C -0.028 177.569 177.584 0.022 0.000 1.127 1368 A CA -0.149 51.899 52.037 0.019 0.000 0.795 1368 A CB 0.124 19.132 19.000 0.014 0.000 1.061 1368 A HN 0.678 nan 8.150 nan 0.000 0.502 1381 R N 1.779 122.292 120.500 0.022 0.000 2.823 1381 R HA 0.005 4.347 4.340 0.002 0.000 0.294 1381 R C -1.165 175.151 176.300 0.027 0.000 0.952 1381 R CA 0.437 56.553 56.100 0.027 0.000 0.695 1381 R CB -1.900 28.415 30.300 0.025 0.000 1.795 1381 R HN 0.592 nan 8.270 nan 0.000 0.468 1382 L N 1.904 123.145 121.223 0.029 0.000 2.331 1382 L HA 0.521 4.862 4.340 0.002 0.000 0.275 1382 L C 0.462 177.356 176.870 0.040 0.000 1.022 1382 L CA -1.268 53.590 54.840 0.030 0.000 0.812 1382 L CB 1.377 43.451 42.059 0.024 0.000 1.257 1382 L HN 0.178 nan 8.230 nan 0.000 0.435 1383 L N 3.175 124.425 121.223 0.046 0.000 2.272 1383 L HA 0.446 4.787 4.340 0.002 0.000 0.289 1383 L C -0.257 176.652 176.870 0.065 0.000 1.032 1383 L CA -0.068 54.809 54.840 0.060 0.000 0.810 1383 L CB 1.159 43.258 42.059 0.066 0.000 1.205 1383 L HN 0.498 nan 8.230 nan 0.000 0.422 1384 R N 3.027 123.568 120.500 0.067 0.000 2.445 1384 R HA 0.427 4.768 4.340 0.002 0.000 0.308 1384 R C -0.055 176.300 176.300 0.092 0.000 0.961 1384 R CA -0.018 56.124 56.100 0.070 0.000 0.862 1384 R CB 1.025 31.353 30.300 0.046 0.000 1.144 1384 R HN 0.755 nan 8.270 nan 0.000 0.447 1385 E N 2.662 122.949 120.200 0.145 0.000 2.603 1385 E HA 0.116 4.467 4.350 0.002 0.000 0.211 1385 E C -0.813 175.942 176.600 0.258 0.000 0.995 1385 E CA -0.125 56.394 56.400 0.198 0.000 0.990 1385 E CB 1.613 31.480 29.700 0.278 0.000 1.036 1385 E HN 0.208 nan 8.360 nan 0.000 0.475 1386 V N 1.079 121.099 119.914 0.177 0.000 2.628 1386 V HA 0.453 4.575 4.120 0.002 0.000 0.306 1386 V C -0.987 175.101 176.094 -0.010 0.000 1.045 1386 V CA -0.673 61.708 62.300 0.135 0.000 0.905 1386 V CB 1.904 33.815 31.823 0.146 0.000 0.997 1386 V HN -0.163 nan 8.190 nan 0.000 0.436 1387 V N 6.811 126.663 119.914 -0.102 0.000 2.577 1387 V HA 0.427 4.549 4.120 0.002 0.000 0.303 1387 V C -0.518 175.454 176.094 -0.203 0.000 1.042 1387 V CA -0.734 61.452 62.300 -0.190 0.000 0.872 1387 V CB 1.644 33.267 31.823 -0.333 0.000 0.998 1387 V HN 0.808 nan 8.190 nan 0.000 0.423 1388 L N 6.157 127.293 121.223 -0.145 0.000 2.319 1388 L HA 0.470 4.812 4.340 0.002 0.000 0.280 1388 L C -0.482 176.285 176.870 -0.173 0.000 1.099 1388 L CA 0.407 55.169 54.840 -0.132 0.000 0.828 1388 L CB 0.510 42.524 42.059 -0.075 0.000 1.150 1388 L HN 0.561 nan 8.230 nan 0.000 0.442 1389 L N 6.332 127.432 121.223 -0.204 0.000 2.259 1389 L HA 0.591 4.932 4.340 0.002 0.000 0.288 1389 L C -0.121 176.665 176.870 -0.140 0.000 1.051 1389 L CA -0.261 54.449 54.840 -0.216 0.000 0.824 1389 L CB 0.765 42.640 42.059 -0.307 0.000 1.206 1389 L HN 0.835 nan 8.230 nan 0.000 0.429 1390 T N -2.051 112.442 114.554 -0.103 0.000 2.886 1390 T HA 0.305 4.656 4.350 0.002 0.000 0.330 1390 T C -0.512 174.164 174.700 -0.040 0.000 1.488 1390 T CA -0.772 61.293 62.100 -0.057 0.000 1.054 1390 T CB 2.065 70.912 68.868 -0.035 0.000 1.348 1390 T HN 0.538 nan 8.240 nan 0.000 0.489 1391 D N -0.590 119.804 120.400 -0.011 0.000 2.540 1391 D HA 0.172 4.814 4.640 0.002 0.000 0.229 1391 D C -0.263 176.045 176.300 0.013 0.000 1.250 1391 D CA -0.235 53.768 54.000 0.004 0.000 0.817 1391 D CB 0.037 40.853 40.800 0.026 0.000 1.060 1391 D HN 0.638 nan 8.370 nan 0.000 0.508 1392 D N 0.907 121.314 120.400 0.010 0.000 2.343 1392 D HA 0.106 4.747 4.640 0.002 0.000 0.255 1392 D C 1.500 177.803 176.300 0.006 0.000 1.187 1392 D CA -0.274 53.733 54.000 0.011 0.000 0.875 1392 D CB 1.112 41.920 40.800 0.013 0.000 1.136 1392 D HN -0.053 nan 8.370 nan 0.000 0.469 1393 R N 3.310 123.815 120.500 0.007 0.000 2.083 1393 R HA -0.206 4.135 4.340 0.002 0.000 0.237 1393 R C 1.222 177.525 176.300 0.004 0.000 1.137 1393 R CA 1.959 58.062 56.100 0.005 0.000 0.951 1393 R CB -0.086 30.218 30.300 0.006 0.000 0.851 1393 R HN 0.611 nan 8.270 nan 0.000 0.434 1394 N N -0.035 118.669 118.700 0.006 0.000 2.142 1394 N HA -0.166 4.575 4.740 0.002 0.000 0.186 1394 N C 1.663 177.176 175.510 0.004 0.000 1.023 1394 N CA 0.820 53.873 53.050 0.005 0.000 0.852 1394 N CB -0.096 38.395 38.487 0.006 0.000 0.998 1394 N HN 0.093 nan 8.380 nan 0.000 0.424 1395 L N 1.942 123.168 121.223 0.004 0.000 2.056 1395 L HA -0.070 4.271 4.340 0.002 0.000 0.207 1395 L C 2.266 179.135 176.870 -0.003 0.000 1.078 1395 L CA 1.493 56.334 54.840 0.002 0.000 0.749 1395 L CB -0.589 41.472 42.059 0.002 0.000 0.901 1395 L HN 0.052 nan 8.230 nan 0.000 0.433 1396 R N -1.074 119.424 120.500 -0.004 0.000 2.083 1396 R HA -0.144 4.198 4.340 0.002 0.000 0.237 1396 R C 2.084 178.382 176.300 -0.004 0.000 1.137 1396 R CA 1.979 58.075 56.100 -0.007 0.000 0.951 1396 R CB -0.315 29.980 30.300 -0.007 0.000 0.851 1396 R HN 0.334 nan 8.270 nan 0.000 0.434 1397 V N 1.386 121.299 119.914 -0.001 0.000 2.295 1397 V HA -0.258 3.864 4.120 0.002 0.000 0.246 1397 V C 2.233 178.327 176.094 0.001 0.000 1.049 1397 V CA 2.020 64.320 62.300 0.001 0.000 1.024 1397 V CB -0.428 31.397 31.823 0.003 0.000 0.648 1397 V HN 0.378 nan 8.190 nan 0.000 0.447 1398 K N 0.196 120.597 120.400 0.002 0.000 2.063 1398 K HA -0.161 4.160 4.320 0.002 0.000 0.208 1398 K C 2.306 178.907 176.600 0.001 0.000 1.048 1398 K CA 1.543 57.832 56.287 0.002 0.000 0.928 1398 K CB -0.468 32.035 32.500 0.004 0.000 0.713 1398 K HN 0.487 nan 8.250 nan 0.000 0.442 1399 A N 1.481 124.301 122.820 -0.001 0.000 1.858 1399 A HA -0.157 4.164 4.320 0.002 0.000 0.216 1399 A C 2.139 179.722 177.584 -0.003 0.000 1.190 1399 A CA 1.322 53.357 52.037 -0.003 0.000 0.617 1399 A CB -0.776 18.218 19.000 -0.010 0.000 0.827 1399 A HN 0.166 nan 8.150 nan 0.000 0.443 1400 L N -0.546 120.675 121.223 -0.003 0.000 2.013 1400 L HA -0.222 4.119 4.340 0.002 0.000 0.212 1400 L C 2.675 179.546 176.870 0.002 0.000 1.073 1400 L CA 1.910 56.749 54.840 -0.001 0.000 0.753 1400 L CB -1.266 40.793 42.059 0.000 0.000 0.890 1400 L HN 0.353 nan 8.230 nan 0.000 0.432 1401 T N -1.137 113.418 114.554 0.002 0.000 2.918 1401 T HA -0.219 4.133 4.350 0.002 0.000 0.271 1401 T C 1.633 176.335 174.700 0.004 0.000 1.104 1401 T CA 1.268 63.370 62.100 0.003 0.000 1.114 1401 T CB -0.235 68.635 68.868 0.003 0.000 0.855 1401 T HN 0.112 nan 8.240 nan 0.000 0.518 1402 R N 0.953 121.455 120.500 0.003 0.000 2.613 1402 R HA 0.256 4.597 4.340 0.002 0.000 0.361 1402 R C -0.478 175.825 176.300 0.005 0.000 1.072 1402 R CA -0.250 55.852 56.100 0.004 0.000 1.089 1402 R CB -0.143 30.160 30.300 0.005 0.000 1.343 1402 R HN 0.232 nan 8.270 nan 0.000 0.571 1403 N N -0.045 118.658 118.700 0.005 0.000 2.670 1403 N HA -0.009 4.732 4.740 0.002 0.000 0.296 1403 N C -0.786 174.725 175.510 0.002 0.000 1.216 1403 N CA 0.158 53.210 53.050 0.004 0.000 1.123 1403 N CB 0.387 38.878 38.487 0.006 0.000 1.459 1403 N HN -0.110 nan 8.380 nan 0.000 0.509 1404 V N 2.324 122.238 119.914 -0.000 0.000 2.555 1404 V HA 0.166 4.288 4.120 0.002 0.000 0.286 1404 V C -1.737 174.348 176.094 -0.016 0.000 1.044 1404 V CA -1.597 60.700 62.300 -0.004 0.000 1.026 1404 V CB 0.840 32.661 31.823 -0.004 0.000 0.981 1404 V HN 0.393 nan 8.190 nan 0.000 0.480 1405 P HA 0.224 nan 4.420 nan 0.000 0.268 1405 P C -0.873 176.391 177.300 -0.060 0.000 1.204 1405 P CA 0.117 63.192 63.100 -0.041 0.000 0.768 1405 P CB 0.618 32.283 31.700 -0.059 0.000 0.842 1406 V N 5.024 124.906 119.914 -0.053 0.000 2.789 1406 V HA 0.622 4.744 4.120 0.002 0.000 0.311 1406 V C -0.021 176.040 176.094 -0.055 0.000 1.073 1406 V CA -0.641 61.622 62.300 -0.060 0.000 0.921 1406 V CB 2.330 34.129 31.823 -0.040 0.000 1.009 1406 V HN 0.472 nan 8.190 nan 0.000 0.426 1407 R N 1.538 121.996 120.500 -0.070 0.000 2.668 1407 R HA 0.389 4.731 4.340 0.002 0.000 0.272 1407 R C -1.431 174.835 176.300 -0.056 0.000 1.019 1407 R CA -0.754 55.325 56.100 -0.035 0.000 0.894 1407 R CB 2.559 32.871 30.300 0.019 0.000 1.228 1407 R HN 1.057 nan 8.270 nan 0.000 0.460 1408 D N 0.369 120.744 120.400 -0.041 0.000 2.344 1408 D HA 0.130 4.771 4.640 0.002 0.000 0.244 1408 D C 1.210 177.446 176.300 -0.106 0.000 1.134 1408 D CA -0.526 53.426 54.000 -0.079 0.000 0.930 1408 D CB 0.950 41.717 40.800 -0.056 0.000 1.175 1408 D HN 0.443 nan 8.370 nan 0.000 0.437 1409 I N 1.040 121.465 120.570 -0.242 0.000 2.179 1409 I HA -0.128 4.044 4.170 0.002 0.000 0.242 1409 I C -0.782 175.236 176.117 -0.165 0.000 1.088 1409 I CA 0.760 61.898 61.300 -0.269 0.000 1.357 1409 I CB -1.071 36.608 38.000 -0.535 0.000 1.051 1409 I HN 0.415 nan 8.210 nan 0.000 0.409 1410 P HA -0.221 nan 4.420 nan 0.000 0.216 1410 P C 1.413 178.701 177.300 -0.020 0.000 1.150 1410 P CA 1.958 65.014 63.100 -0.073 0.000 0.843 1410 P CB -0.011 31.665 31.700 -0.039 0.000 0.787 1411 A N -1.686 121.130 122.820 -0.006 0.000 1.897 1411 A HA -0.152 4.169 4.320 0.002 0.000 0.215 1411 A C 2.064 179.679 177.584 0.051 0.000 1.181 1411 A CA 1.060 53.113 52.037 0.026 0.000 0.620 1411 A CB -1.743 17.276 19.000 0.032 0.000 0.821 1411 A HN 0.135 nan 8.150 nan 0.000 0.443 1412 F N 0.541 120.451 119.950 -0.066 0.000 2.234 1412 F HA -0.050 4.478 4.527 0.002 0.000 0.299 1412 F C 1.802 177.605 175.800 0.005 0.000 1.087 1412 F CA 1.157 59.117 58.000 -0.066 0.000 1.340 1412 F CB -0.118 38.761 39.000 -0.202 0.000 1.031 1412 F HN 0.121 nan 8.300 nan 0.000 0.500 1413 L N -0.839 120.389 121.223 0.008 0.000 2.141 1413 L HA -0.220 4.122 4.340 0.002 0.000 0.209 1413 L C 2.306 179.144 176.870 -0.053 0.000 1.094 1413 L CA 1.535 56.365 54.840 -0.017 0.000 0.763 1413 L CB -1.125 40.938 42.059 0.007 0.000 0.908 1413 L HN 0.088 nan 8.230 nan 0.000 0.437 1414 T N -0.936 113.592 114.554 -0.043 0.000 2.684 1414 T HA -0.262 4.089 4.350 0.002 0.000 0.267 1414 T C 1.490 176.148 174.700 -0.070 0.000 1.036 1414 T CA 1.528 63.603 62.100 -0.041 0.000 1.148 1414 T CB -0.360 68.499 68.868 -0.014 0.000 0.863 1414 T HN 0.504 nan 8.240 nan 0.000 0.436 1415 W N 2.002 123.109 121.300 -0.321 0.000 2.335 1415 W HA -0.132 4.528 4.660 0.001 0.000 0.311 1415 W C 2.508 178.808 176.519 -0.365 0.000 1.213 1415 W CA 1.564 58.667 57.345 -0.402 0.000 1.274 1415 W CB -0.718 28.335 29.460 -0.677 0.000 1.148 1415 W HN 0.304 nan 8.180 nan 0.000 0.498 1416 A N 0.034 122.775 122.820 -0.131 0.000 1.968 1416 A HA -0.141 4.180 4.320 0.002 0.000 0.217 1416 A C 1.113 178.716 177.584 0.031 0.000 1.169 1416 A CA 1.270 53.339 52.037 0.053 0.000 0.638 1416 A CB -0.713 18.347 19.000 0.100 0.000 0.812 1416 A HN 0.361 nan 8.150 nan 0.000 0.446 1417 Q N -0.853 118.931 119.800 -0.026 0.000 2.443 1417 Q HA -0.151 4.190 4.340 0.002 0.000 0.337 1417 Q C 0.070 176.078 176.000 0.014 0.000 1.401 1417 Q CA 0.977 56.766 55.803 -0.022 0.000 0.943 1417 Q CB -2.606 26.097 28.738 -0.058 0.000 1.177 1417 Q HN 0.994 nan 8.270 nan 0.000 0.394 1418 V N 0.000 119.939 119.914 0.042 0.000 2.409 1418 V HA 0.000 4.121 4.120 0.002 0.000 0.244 1418 V CA 0.000 62.334 62.300 0.056 0.000 1.235 1418 V CB 0.000 31.886 31.823 0.105 0.000 1.184 1418 V HN 0.000 nan 8.190 nan 0.000 0.556