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_B DATA FIRST_RESID 1239 DATA SEQUENCE MELEIRPLFL VPDTNGFIDH LASLARLLES RKYILVVPLI VINELDGLAK DATA SEQUENCE GXXXXXXXXX YARVVQEKAR KSIEFLEQRF ESRDSCLRAL TSRGNELESI DATA SEQUENCE AFRSEXXXXX XXNNDDLILS CCLHYCKDKA KDFXXXXXXX PIRLLREVVL 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 0.000 176.324 176.300 0.040 0.000 1.140 1239 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1239 M CB 0.000 32.625 32.600 0.041 0.000 1.302 1240 E N 3.082 123.311 120.200 0.049 0.000 2.167 1240 E HA 0.554 4.907 4.350 0.005 0.000 0.284 1240 E C -1.062 175.569 176.600 0.051 0.000 1.016 1240 E CA -0.380 56.045 56.400 0.043 0.000 0.817 1240 E CB 1.371 31.095 29.700 0.039 0.000 1.080 1240 E HN 0.405 nan 8.360 nan 0.000 0.397 1241 L N 2.611 123.858 121.223 0.040 0.000 2.357 1241 L HA 0.328 4.671 4.340 0.005 0.000 0.273 1241 L C 0.359 177.248 176.870 0.031 0.000 1.080 1241 L CA -0.357 54.507 54.840 0.040 0.000 0.803 1241 L CB 0.918 42.993 42.059 0.028 0.000 1.174 1241 L HN 0.587 nan 8.230 nan 0.000 0.443 1242 E N 3.602 123.822 120.200 0.033 0.000 2.114 1242 E HA 0.439 4.792 4.350 0.005 0.000 0.266 1242 E C -1.286 175.332 176.600 0.030 0.000 0.896 1242 E CA -0.531 55.886 56.400 0.029 0.000 0.750 1242 E CB 1.224 30.940 29.700 0.026 0.000 1.121 1242 E HN 0.491 nan 8.360 nan 0.000 0.413 1243 I N 5.161 125.743 120.570 0.021 0.000 2.355 1243 I HA 0.369 4.542 4.170 0.005 0.000 0.288 1243 I C -0.004 176.131 176.117 0.030 0.000 0.999 1243 I CA -0.670 60.636 61.300 0.010 0.000 1.163 1243 I CB 1.238 39.214 38.000 -0.040 0.000 1.316 1243 I HN 0.383 nan 8.210 nan 0.000 0.454 1244 R N 6.437 126.976 120.500 0.065 0.000 2.494 1244 R HA 0.345 4.688 4.340 0.005 0.000 0.284 1244 R C -2.684 173.703 176.300 0.145 0.000 1.525 1244 R CA -1.781 54.389 56.100 0.116 0.000 1.460 1244 R CB 1.005 31.367 30.300 0.103 0.000 1.134 1244 R HN 0.250 nan 8.270 nan 0.000 0.592 1245 P HA -0.030 nan 4.420 nan 0.000 0.267 1245 P C -0.133 177.350 177.300 0.304 0.000 1.209 1245 P CA -0.025 63.207 63.100 0.220 0.000 0.763 1245 P CB 0.804 32.663 31.700 0.265 0.000 0.816 1246 L N 3.870 125.170 121.223 0.128 0.000 2.678 1246 L HA 0.447 4.790 4.340 0.005 0.000 0.187 1246 L C -0.302 176.417 176.870 -0.252 0.000 1.073 1246 L CA 0.830 55.624 54.840 -0.077 0.000 0.883 1246 L CB -0.201 41.637 42.059 -0.370 0.000 1.501 1246 L HN 0.055 nan 8.230 nan 0.000 0.488 1247 F N 2.386 122.323 119.950 -0.022 0.000 2.411 1247 F HA 0.542 5.071 4.527 0.003 0.000 0.350 1247 F C -0.307 175.387 175.800 -0.178 0.000 1.114 1247 F CA -0.449 57.443 58.000 -0.182 0.000 1.135 1247 F CB 0.877 39.588 39.000 -0.481 0.000 1.120 1247 F HN -0.178 nan 8.300 nan 0.000 0.495 1248 L N 4.579 125.779 121.223 -0.039 0.000 2.333 1248 L HA 0.628 4.972 4.340 0.005 0.000 0.280 1248 L C -0.936 175.877 176.870 -0.095 0.000 1.004 1248 L CA -1.006 53.729 54.840 -0.175 0.000 0.820 1248 L CB 1.885 43.741 42.059 -0.337 0.000 1.247 1248 L HN 0.275 nan 8.230 nan 0.000 0.416 1249 V N 4.438 124.297 119.914 -0.093 0.000 2.326 1249 V HA 0.373 4.496 4.120 0.005 0.000 0.281 1249 V C -2.112 173.956 176.094 -0.044 0.000 1.015 1249 V CA -1.464 60.827 62.300 -0.016 0.000 0.823 1249 V CB 1.642 33.485 31.823 0.034 0.000 1.009 1249 V HN 0.575 nan 8.190 nan 0.000 0.436 1250 P HA 0.354 nan 4.420 nan 0.000 0.284 1250 P C -1.122 176.217 177.300 0.064 0.000 1.258 1250 P CA -0.266 62.808 63.100 -0.044 0.000 0.824 1250 P CB 1.502 33.103 31.700 -0.165 0.000 1.038 1251 D N 0.044 120.472 120.400 0.047 0.000 2.529 1251 D HA 0.128 4.771 4.640 0.005 0.000 0.273 1251 D C 0.948 177.354 176.300 0.177 0.000 1.197 1251 D CA -0.383 53.675 54.000 0.098 0.000 1.070 1251 D CB -0.686 40.148 40.800 0.056 0.000 1.134 1251 D HN 0.168 nan 8.370 nan 0.000 0.590 1252 T N -0.255 114.397 114.554 0.164 0.000 2.720 1252 T HA -0.137 4.217 4.350 0.005 0.000 0.268 1252 T C 1.338 176.155 174.700 0.195 0.000 1.037 1252 T CA 1.512 63.730 62.100 0.197 0.000 1.144 1252 T CB -0.413 68.520 68.868 0.108 0.000 0.864 1252 T HN 0.382 nan 8.240 nan 0.000 0.444 1253 N N 0.851 119.622 118.700 0.118 0.000 2.309 1253 N HA 0.010 4.753 4.740 0.005 0.000 0.182 1253 N C 2.038 177.605 175.510 0.094 0.000 1.018 1253 N CA 0.917 54.021 53.050 0.090 0.000 0.876 1253 N CB -0.795 37.733 38.487 0.068 0.000 0.972 1253 N HN 0.475 nan 8.380 nan 0.000 0.434 1254 G N -0.401 108.437 108.800 0.064 0.000 2.469 1254 G HA2 -0.254 3.709 3.960 0.005 0.000 0.219 1254 G HA3 -0.254 3.709 3.960 0.005 0.000 0.219 1254 G C 1.216 176.012 174.900 -0.172 0.000 1.150 1254 G CA 0.582 45.646 45.100 -0.061 0.000 0.763 1254 G HN 0.297 nan 8.290 nan 0.000 0.561 1255 F N 0.144 120.102 119.950 0.014 0.000 2.270 1255 F HA 0.176 4.705 4.527 0.005 0.000 0.295 1255 F C 2.551 178.323 175.800 -0.047 0.000 1.087 1255 F CA 0.078 58.061 58.000 -0.028 0.000 1.365 1255 F CB 0.063 39.058 39.000 -0.008 0.000 1.056 1255 F HN -0.001 nan 8.300 nan 0.000 0.506 1256 I N 0.097 120.748 120.570 0.135 0.000 2.202 1256 I HA -0.227 3.947 4.170 0.005 0.000 0.242 1256 I C 1.495 177.584 176.117 -0.046 0.000 1.091 1256 I CA 1.650 62.977 61.300 0.044 0.000 1.368 1256 I CB -0.919 37.104 38.000 0.037 0.000 1.058 1256 I HN 0.125 nan 8.210 nan 0.000 0.410 1257 D N -1.406 118.921 120.400 -0.120 0.000 2.392 1257 D HA 0.042 4.685 4.640 0.005 0.000 0.206 1257 D C 1.087 177.043 176.300 -0.574 0.000 1.046 1257 D CA 0.659 54.450 54.000 -0.349 0.000 0.865 1257 D CB 0.315 40.850 40.800 -0.441 0.000 0.969 1257 D HN 0.403 nan 8.370 nan 0.000 0.509 1258 H N 0.019 119.038 119.070 -0.085 0.000 2.777 1258 H HA 0.121 4.680 4.556 0.005 0.000 0.244 1258 H C 1.436 176.658 175.328 -0.176 0.000 1.185 1258 H CA -0.286 55.692 56.048 -0.116 0.000 0.945 1258 H CB 0.740 30.426 29.762 -0.127 0.000 1.994 1258 H HN -0.034 nan 8.280 nan 0.000 0.638 1259 L N 1.670 122.829 121.223 -0.105 0.000 2.021 1259 L HA -0.183 4.160 4.340 0.005 0.000 0.215 1259 L C 2.412 179.148 176.870 -0.225 0.000 1.074 1259 L CA 2.264 56.975 54.840 -0.215 0.000 0.760 1259 L CB -0.490 41.454 42.059 -0.191 0.000 0.889 1259 L HN 0.304 nan 8.230 nan 0.000 0.433 1260 A N -1.997 120.755 122.820 -0.114 0.000 1.933 1260 A HA -0.182 4.141 4.320 0.005 0.000 0.218 1260 A C 2.388 179.950 177.584 -0.037 0.000 1.175 1260 A CA 1.929 53.927 52.037 -0.066 0.000 0.628 1260 A CB -0.868 18.120 19.000 -0.020 0.000 0.814 1260 A HN 0.529 nan 8.150 nan 0.000 0.444 1261 S N -0.071 115.618 115.700 -0.018 0.000 2.368 1261 S HA -0.087 4.386 4.470 0.005 0.000 0.225 1261 S C 1.800 176.380 174.600 -0.033 0.000 1.030 1261 S CA 1.412 59.609 58.200 -0.004 0.000 0.999 1261 S CB -0.454 62.755 63.200 0.015 0.000 0.844 1261 S HN 0.522 nan 8.310 nan 0.000 0.459 1262 L N 1.123 122.281 121.223 -0.108 0.000 2.083 1262 L HA -0.145 4.198 4.340 0.005 0.000 0.209 1262 L C 2.763 179.620 176.870 -0.021 0.000 1.083 1262 L CA 1.117 55.878 54.840 -0.131 0.000 0.752 1262 L CB -0.709 41.169 42.059 -0.302 0.000 0.899 1262 L HN 0.322 nan 8.230 nan 0.000 0.433 1263 A N 0.051 122.851 122.820 -0.033 0.000 1.902 1263 A HA -0.245 4.078 4.320 0.005 0.000 0.217 1263 A C 2.359 180.013 177.584 0.117 0.000 1.181 1263 A CA 1.731 53.847 52.037 0.132 0.000 0.623 1263 A CB -0.440 18.636 19.000 0.126 0.000 0.818 1263 A HN 0.237 nan 8.150 nan 0.000 0.443 1264 R N -0.375 120.168 120.500 0.071 0.000 2.081 1264 R HA 0.019 4.363 4.340 0.005 0.000 0.235 1264 R C 2.015 178.381 176.300 0.110 0.000 1.131 1264 R CA 1.286 57.434 56.100 0.079 0.000 0.960 1264 R CB -0.605 29.732 30.300 0.062 0.000 0.856 1264 R HN 0.572 nan 8.270 nan 0.000 0.436 1265 L N -0.382 120.912 121.223 0.118 0.000 2.046 1265 L HA -0.195 4.148 4.340 0.005 0.000 0.208 1265 L C 2.015 179.003 176.870 0.198 0.000 1.077 1265 L CA 0.747 55.699 54.840 0.188 0.000 0.747 1265 L CB -0.449 41.680 42.059 0.117 0.000 0.896 1265 L HN 0.214 nan 8.230 nan 0.000 0.432 1266 L N -0.072 121.239 121.223 0.147 0.000 2.093 1266 L HA -0.158 4.185 4.340 0.005 0.000 0.208 1266 L C 2.369 179.296 176.870 0.096 0.000 1.085 1266 L CA 1.671 56.589 54.840 0.130 0.000 0.755 1266 L CB -0.541 41.615 42.059 0.162 0.000 0.904 1266 L HN 0.212 nan 8.230 nan 0.000 0.435 1267 E N -1.166 119.092 120.200 0.097 0.000 2.204 1267 E HA -0.190 4.163 4.350 0.005 0.000 0.195 1267 E C 2.196 178.821 176.600 0.043 0.000 0.990 1267 E CA 1.209 57.647 56.400 0.063 0.000 0.821 1267 E CB -0.131 29.608 29.700 0.066 0.000 0.750 1267 E HN 0.629 nan 8.360 nan 0.000 0.477 1268 S N 0.503 116.240 115.700 0.061 0.000 2.419 1268 S HA -0.162 4.311 4.470 0.005 0.000 0.233 1268 S C 0.992 175.573 174.600 -0.032 0.000 1.016 1268 S CA 0.536 58.751 58.200 0.025 0.000 0.974 1268 S CB -0.034 63.209 63.200 0.071 0.000 0.786 1268 S HN 0.121 nan 8.310 nan 0.000 0.492 1269 R N -0.457 120.030 120.500 -0.022 0.000 3.953 1269 R HA -0.146 4.197 4.340 0.005 0.000 0.340 1269 R C 0.574 176.787 176.300 -0.145 0.000 1.195 1269 R CA 1.466 57.531 56.100 -0.058 0.000 0.929 1269 R CB -2.431 27.838 30.300 -0.051 0.000 1.402 1269 R HN 0.568 nan 8.270 nan 0.000 0.540 1270 K N -0.564 119.674 120.400 -0.270 0.000 2.379 1270 K HA 0.206 4.529 4.320 0.005 0.000 0.194 1270 K C -0.097 176.024 176.600 -0.799 0.000 1.031 1270 K CA 0.744 56.688 56.287 -0.572 0.000 1.037 1270 K CB 0.453 32.445 32.500 -0.847 0.000 0.824 1270 K HN 0.252 nan 8.250 nan 0.000 0.516 1271 Y N -0.566 119.726 120.300 -0.014 0.000 2.545 1271 Y HA 0.391 4.945 4.550 0.006 0.000 0.348 1271 Y C -0.426 175.423 175.900 -0.086 0.000 1.002 1271 Y CA -1.582 56.489 58.100 -0.049 0.000 1.039 1271 Y CB 1.407 39.882 38.460 0.025 0.000 1.271 1271 Y HN -0.289 nan 8.280 nan 0.000 0.467 1272 I N 3.638 124.209 120.570 0.001 0.000 2.307 1272 I HA 0.172 4.345 4.170 0.005 0.000 0.289 1272 I C -0.556 175.601 176.117 0.067 0.000 1.021 1272 I CA -0.746 60.562 61.300 0.013 0.000 1.224 1272 I CB 0.843 38.835 38.000 -0.012 0.000 1.376 1272 I HN 0.416 nan 8.210 nan 0.000 0.470 1273 L N 8.763 130.033 121.223 0.078 0.000 2.315 1273 L HA 0.305 4.648 4.340 0.005 0.000 0.283 1273 L C -0.296 176.648 176.870 0.123 0.000 1.089 1273 L CA 0.193 55.078 54.840 0.075 0.000 0.833 1273 L CB 0.777 42.888 42.059 0.086 0.000 1.170 1273 L HN 0.308 nan 8.230 nan 0.000 0.442 1274 V N 6.362 126.345 119.914 0.116 0.000 2.357 1274 V HA 0.380 4.503 4.120 0.005 0.000 0.284 1274 V C -0.218 175.987 176.094 0.185 0.000 1.018 1274 V CA -0.753 61.642 62.300 0.159 0.000 0.841 1274 V CB 1.538 33.425 31.823 0.105 0.000 0.991 1274 V HN 0.466 nan 8.190 nan 0.000 0.437 1275 V N 7.518 127.577 119.914 0.242 0.000 2.383 1275 V HA 0.339 4.462 4.120 0.005 0.000 0.275 1275 V C -2.249 173.945 176.094 0.166 0.000 1.036 1275 V CA -2.197 60.252 62.300 0.249 0.000 0.889 1275 V CB 1.472 33.486 31.823 0.318 0.000 0.985 1275 V HN 0.694 nan 8.190 nan 0.000 0.459 1276 P HA 0.021 nan 4.420 nan 0.000 0.264 1276 P C 0.685 178.010 177.300 0.042 0.000 1.193 1276 P CA -0.168 62.978 63.100 0.076 0.000 0.763 1276 P CB 0.677 32.419 31.700 0.070 0.000 0.810 1277 L N 4.944 126.172 121.223 0.007 0.000 2.127 1277 L HA -0.153 4.190 4.340 0.005 0.000 0.211 1277 L C 1.788 178.646 176.870 -0.020 0.000 1.089 1277 L CA 1.723 56.548 54.840 -0.026 0.000 0.757 1277 L CB -1.181 40.852 42.059 -0.044 0.000 0.899 1277 L HN 0.310 nan 8.230 nan 0.000 0.434 1278 I N -1.464 119.104 120.570 -0.003 0.000 2.361 1278 I HA -0.203 3.970 4.170 0.005 0.000 0.251 1278 I C 2.224 178.344 176.117 0.005 0.000 1.133 1278 I CA 1.248 62.548 61.300 -0.001 0.000 1.413 1278 I CB -0.309 37.695 38.000 0.007 0.000 1.073 1278 I HN 0.080 nan 8.210 nan 0.000 0.424 1279 V N 0.817 120.744 119.914 0.022 0.000 2.295 1279 V HA -0.287 3.836 4.120 0.005 0.000 0.246 1279 V C 2.466 178.544 176.094 -0.027 0.000 1.049 1279 V CA 2.234 64.553 62.300 0.032 0.000 1.024 1279 V CB -0.516 31.366 31.823 0.099 0.000 0.648 1279 V HN 0.376 nan 8.190 nan 0.000 0.447 1280 I N 0.502 121.037 120.570 -0.059 0.000 2.208 1280 I HA -0.255 3.918 4.170 0.005 0.000 0.245 1280 I C 2.376 178.448 176.117 -0.075 0.000 1.097 1280 I CA 1.489 62.726 61.300 -0.104 0.000 1.363 1280 I CB -0.614 37.320 38.000 -0.110 0.000 1.051 1280 I HN 0.378 nan 8.210 nan 0.000 0.413 1281 N N 1.006 119.675 118.700 -0.051 0.000 2.069 1281 N HA -0.190 4.553 4.740 0.005 0.000 0.191 1281 N C 1.744 177.237 175.510 -0.028 0.000 1.031 1281 N CA 1.417 54.444 53.050 -0.038 0.000 0.852 1281 N CB -0.325 38.146 38.487 -0.027 0.000 1.018 1281 N HN 0.463 nan 8.380 nan 0.000 0.423 1282 E N 0.588 120.777 120.200 -0.018 0.000 2.077 1282 E HA -0.088 4.265 4.350 0.005 0.000 0.193 1282 E C 2.122 178.715 176.600 -0.012 0.000 0.989 1282 E CA 0.645 57.042 56.400 -0.006 0.000 0.800 1282 E CB -0.148 29.559 29.700 0.011 0.000 0.746 1282 E HN 0.274 nan 8.360 nan 0.000 0.452 1283 L N 1.255 122.461 121.223 -0.029 0.000 2.017 1283 L HA -0.230 4.113 4.340 0.005 0.000 0.208 1283 L C 2.114 178.963 176.870 -0.035 0.000 1.073 1283 L CA 1.036 55.854 54.840 -0.038 0.000 0.745 1283 L CB -0.466 41.538 42.059 -0.091 0.000 0.894 1283 L HN 0.101 nan 8.230 nan 0.000 0.432 1284 D N 0.249 120.622 120.400 -0.044 0.000 2.116 1284 D HA -0.188 4.455 4.640 0.005 0.000 0.193 1284 D C 2.074 178.360 176.300 -0.023 0.000 0.998 1284 D CA 1.749 55.727 54.000 -0.037 0.000 0.836 1284 D CB -0.465 40.309 40.800 -0.044 0.000 0.951 1284 D HN 0.401 nan 8.370 nan 0.000 0.449 1285 G N 0.854 109.643 108.800 -0.018 0.000 2.446 1285 G HA2 -0.222 3.741 3.960 0.005 0.000 0.217 1285 G HA3 -0.222 3.741 3.960 0.005 0.000 0.217 1285 G C 1.880 176.778 174.900 -0.004 0.000 1.168 1285 G CA 0.563 45.657 45.100 -0.010 0.000 0.771 1285 G HN 0.263 nan 8.290 nan 0.000 0.551 1286 L N 0.661 121.883 121.223 -0.002 0.000 2.042 1286 L HA -0.069 4.274 4.340 0.005 0.000 0.210 1286 L C 3.335 180.206 176.870 0.001 0.000 1.076 1286 L CA 1.205 56.047 54.840 0.003 0.000 0.749 1286 L CB -0.364 41.700 42.059 0.008 0.000 0.893 1286 L HN 0.305 nan 8.230 nan 0.000 0.432 1287 A N -0.376 122.442 122.820 -0.004 0.000 2.067 1287 A HA -0.165 4.158 4.320 0.005 0.000 0.217 1287 A C 2.251 179.831 177.584 -0.006 0.000 1.156 1287 A CA 1.431 53.465 52.037 -0.005 0.000 0.683 1287 A CB -0.241 18.753 19.000 -0.010 0.000 0.808 1287 A HN 0.255 nan 8.150 nan 0.000 0.455 1288 K N -0.683 119.712 120.400 -0.008 0.000 2.007 1288 K HA 0.240 4.564 4.320 0.005 0.000 0.206 1288 K C 0.875 177.473 176.600 -0.003 0.000 1.047 1288 K CA 1.545 57.828 56.287 -0.007 0.000 0.937 1288 K CB -0.311 32.184 32.500 -0.009 0.000 0.718 1288 K HN 0.682 nan 8.250 nan 0.000 0.438 1300 A N 0.612 123.531 122.820 0.164 0.000 2.992 1300 A HA 0.578 4.901 4.320 0.005 0.000 0.263 1300 A C 0.512 178.123 177.584 0.045 0.000 0.928 1300 A CA -0.415 51.668 52.037 0.076 0.000 1.061 1300 A CB -0.101 18.940 19.000 0.068 0.000 1.173 1300 A HN 0.282 nan 8.150 nan 0.000 0.482 1301 R N -0.671 119.838 120.500 0.015 0.000 2.300 1301 R HA 0.067 4.411 4.340 0.005 0.000 0.199 1301 R C 1.727 178.018 176.300 -0.016 0.000 0.920 1301 R CA 0.853 56.950 56.100 -0.005 0.000 1.046 1301 R CB 0.265 30.550 30.300 -0.024 0.000 0.984 1301 R HN 0.448 nan 8.270 nan 0.000 0.493 1302 V N -0.000 119.903 119.914 -0.018 0.000 2.379 1302 V HA -0.163 3.960 4.120 0.005 0.000 0.245 1302 V C 1.790 177.883 176.094 -0.003 0.000 1.044 1302 V CA 1.658 63.948 62.300 -0.016 0.000 1.036 1302 V CB 0.057 31.869 31.823 -0.018 0.000 0.664 1302 V HN 0.099 nan 8.190 nan 0.000 0.453 1303 V N 0.574 120.493 119.914 0.008 0.000 2.343 1303 V HA -0.322 3.801 4.120 0.005 0.000 0.247 1303 V C 2.540 178.641 176.094 0.011 0.000 1.051 1303 V CA 2.586 64.893 62.300 0.012 0.000 1.036 1303 V CB -0.845 30.991 31.823 0.021 0.000 0.654 1303 V HN 0.767 nan 8.190 nan 0.000 0.451 1304 Q N 0.693 120.499 119.800 0.009 0.000 2.096 1304 Q HA -0.310 4.033 4.340 0.005 0.000 0.204 1304 Q C 2.164 178.167 176.000 0.005 0.000 0.982 1304 Q CA 2.488 58.295 55.803 0.007 0.000 0.850 1304 Q CB -0.084 28.657 28.738 0.005 0.000 0.901 1304 Q HN 0.870 nan 8.270 nan 0.000 0.422 1305 E N -0.002 120.198 120.200 0.001 0.000 2.158 1305 E HA -0.104 4.249 4.350 0.005 0.000 0.191 1305 E C 1.696 178.301 176.600 0.008 0.000 0.982 1305 E CA 1.049 57.450 56.400 0.002 0.000 0.823 1305 E CB -0.056 29.641 29.700 -0.004 0.000 0.766 1305 E HN 0.259 nan 8.360 nan 0.000 0.468 1306 K N 0.490 120.895 120.400 0.007 0.000 2.057 1306 K HA -0.017 4.306 4.320 0.005 0.000 0.207 1306 K C 2.222 178.837 176.600 0.026 0.000 1.049 1306 K CA 1.354 57.649 56.287 0.012 0.000 0.931 1306 K CB -0.268 32.234 32.500 0.005 0.000 0.714 1306 K HN 0.265 nan 8.250 nan 0.000 0.440 1307 A N 1.482 124.315 122.820 0.021 0.000 1.877 1307 A HA -0.184 4.139 4.320 0.005 0.000 0.216 1307 A C 2.022 179.613 177.584 0.011 0.000 1.186 1307 A CA 1.390 53.437 52.037 0.017 0.000 0.620 1307 A CB -0.415 18.591 19.000 0.010 0.000 0.822 1307 A HN 0.206 nan 8.150 nan 0.000 0.443 1308 R N 0.180 120.687 120.500 0.011 0.000 2.091 1308 R HA -0.180 4.163 4.340 0.005 0.000 0.238 1308 R C 2.284 178.601 176.300 0.028 0.000 1.136 1308 R CA 1.806 57.913 56.100 0.011 0.000 0.959 1308 R CB -0.392 29.913 30.300 0.008 0.000 0.856 1308 R HN 0.792 nan 8.270 nan 0.000 0.437 1309 K N 0.008 120.431 120.400 0.039 0.000 2.217 1309 K HA 0.063 4.386 4.320 0.005 0.000 0.202 1309 K C 1.789 178.454 176.600 0.109 0.000 1.051 1309 K CA 1.505 57.832 56.287 0.067 0.000 0.952 1309 K CB 0.094 32.627 32.500 0.055 0.000 0.736 1309 K HN -0.089 nan 8.250 nan 0.000 0.453 1310 S N 1.365 117.115 115.700 0.084 0.000 2.383 1310 S HA -0.014 4.459 4.470 0.005 0.000 0.227 1310 S C 1.908 176.559 174.600 0.084 0.000 1.026 1310 S CA 0.799 59.062 58.200 0.105 0.000 0.981 1310 S CB -0.123 63.111 63.200 0.057 0.000 0.818 1310 S HN 0.223 nan 8.310 nan 0.000 0.472 1311 I N 1.836 122.422 120.570 0.026 0.000 2.252 1311 I HA -0.118 4.056 4.170 0.005 0.000 0.245 1311 I C 2.597 178.746 176.117 0.053 0.000 1.102 1311 I CA 1.247 62.550 61.300 0.004 0.000 1.385 1311 I CB -1.222 36.763 38.000 -0.024 0.000 1.064 1311 I HN 0.417 nan 8.210 nan 0.000 0.414 1312 E N 0.823 121.067 120.200 0.073 0.000 2.070 1312 E HA -0.303 4.050 4.350 0.005 0.000 0.197 1312 E C 2.347 179.016 176.600 0.114 0.000 1.004 1312 E CA 1.635 58.081 56.400 0.077 0.000 0.805 1312 E CB -0.308 29.440 29.700 0.079 0.000 0.744 1312 E HN 0.326 nan 8.360 nan 0.000 0.451 1313 F N 1.047 121.017 119.950 0.033 0.000 2.046 1313 F HA -0.229 4.301 4.527 0.005 0.000 0.297 1313 F C 2.019 177.855 175.800 0.061 0.000 1.123 1313 F CA 1.720 59.753 58.000 0.055 0.000 1.199 1313 F CB -0.283 38.774 39.000 0.095 0.000 0.972 1313 F HN 0.019 nan 8.300 nan 0.000 0.474 1314 L N 0.161 121.544 121.223 0.267 0.000 2.012 1314 L HA -0.240 4.103 4.340 0.005 0.000 0.210 1314 L C 2.505 179.479 176.870 0.173 0.000 1.073 1314 L CA 1.788 56.748 54.840 0.201 0.000 0.748 1314 L CB -0.843 41.335 42.059 0.200 0.000 0.891 1314 L HN 0.224 nan 8.230 nan 0.000 0.431 1315 E N -0.235 120.028 120.200 0.104 0.000 2.058 1315 E HA -0.279 4.074 4.350 0.005 0.000 0.194 1315 E C 2.197 178.819 176.600 0.037 0.000 0.997 1315 E CA 1.311 57.756 56.400 0.075 0.000 0.801 1315 E CB -0.200 29.504 29.700 0.007 0.000 0.746 1315 E HN 0.601 nan 8.360 nan 0.000 0.450 1316 Q N 0.257 120.035 119.800 -0.036 0.000 2.077 1316 Q HA -0.167 4.177 4.340 0.005 0.000 0.206 1316 Q C 2.312 178.236 176.000 -0.126 0.000 0.989 1316 Q CA 1.119 56.870 55.803 -0.087 0.000 0.853 1316 Q CB -0.077 28.578 28.738 -0.139 0.000 0.907 1316 Q HN 0.081 nan 8.270 nan 0.000 0.418 1317 R N -0.192 120.171 120.500 -0.229 0.000 2.075 1317 R HA -0.073 4.270 4.340 0.005 0.000 0.232 1317 R C 2.055 178.219 176.300 -0.226 0.000 1.126 1317 R CA 1.194 57.112 56.100 -0.302 0.000 0.963 1317 R CB -0.585 29.433 30.300 -0.470 0.000 0.858 1317 R HN 0.276 nan 8.270 nan 0.000 0.435 1318 F N 1.473 121.383 119.950 -0.067 0.000 2.163 1318 F HA -0.128 4.401 4.527 0.005 0.000 0.297 1318 F C 2.558 178.343 175.800 -0.024 0.000 1.094 1318 F CA 1.555 59.538 58.000 -0.029 0.000 1.290 1318 F CB -0.536 38.452 39.000 -0.020 0.000 1.017 1318 F HN 0.197 nan 8.300 nan 0.000 0.483 1319 E N -0.376 119.910 120.200 0.143 0.000 2.130 1319 E HA -0.214 4.140 4.350 0.005 0.000 0.196 1319 E C 1.755 178.377 176.600 0.036 0.000 0.998 1319 E CA 1.950 58.393 56.400 0.072 0.000 0.806 1319 E CB -0.694 29.028 29.700 0.036 0.000 0.738 1319 E HN 0.193 nan 8.360 nan 0.000 0.459 1320 S N 0.306 116.005 115.700 -0.002 0.000 2.607 1320 S HA 0.066 4.539 4.470 0.005 0.000 0.224 1320 S C -0.018 174.569 174.600 -0.022 0.000 0.969 1320 S CA 0.271 58.457 58.200 -0.023 0.000 0.927 1320 S CB -0.092 63.071 63.200 -0.061 0.000 0.772 1320 S HN 0.249 nan 8.310 nan 0.000 0.533 1321 R N 1.720 122.218 120.500 -0.004 0.000 3.422 1321 R HA -0.142 4.201 4.340 0.005 0.000 0.267 1321 R C -0.726 175.548 176.300 -0.043 0.000 1.074 1321 R CA 0.426 56.528 56.100 0.003 0.000 0.718 1321 R CB -2.506 27.809 30.300 0.025 0.000 1.157 1321 R HN 0.442 nan 8.270 nan 0.000 0.440 1322 D N 1.236 121.570 120.400 -0.110 0.000 2.472 1322 D HA 0.001 4.644 4.640 0.005 0.000 0.248 1322 D C 1.184 177.430 176.300 -0.090 0.000 1.174 1322 D CA 0.963 54.893 54.000 -0.118 0.000 0.883 1322 D CB 0.729 41.418 40.800 -0.186 0.000 1.149 1322 D HN 0.379 nan 8.370 nan 0.000 0.488 1323 S N 2.107 117.780 115.700 -0.044 0.000 2.481 1323 S HA -0.122 4.352 4.470 0.005 0.000 0.231 1323 S C 1.640 176.235 174.600 -0.007 0.000 0.996 1323 S CA 0.180 58.372 58.200 -0.013 0.000 0.942 1323 S CB -0.097 63.101 63.200 -0.004 0.000 0.768 1323 S HN 0.573 nan 8.310 nan 0.000 0.520 1324 C N 1.369 120.655 119.300 -0.024 0.000 2.688 1324 C HA 0.609 5.072 4.460 0.005 0.000 0.297 1324 C C 0.023 175.011 174.990 -0.005 0.000 1.308 1324 C CA -0.733 58.283 59.018 -0.003 0.000 1.726 1324 C CB -1.723 26.019 27.740 0.004 0.000 1.982 1324 C HN 0.587 nan 8.230 nan 0.000 0.604 1325 L N 1.706 122.889 121.223 -0.067 0.000 2.376 1325 L HA 0.615 4.958 4.340 0.005 0.000 0.275 1325 L C -0.511 176.308 176.870 -0.084 0.000 0.987 1325 L CA -0.226 54.536 54.840 -0.129 0.000 0.828 1325 L CB 0.532 42.370 42.059 -0.369 0.000 1.249 1325 L HN 0.148 nan 8.230 nan 0.000 0.409 1326 R N 3.351 123.930 120.500 0.132 0.000 2.837 1326 R HA 0.955 5.298 4.340 0.005 0.000 0.271 1326 R C -1.273 175.294 176.300 0.445 0.000 0.993 1326 R CA -0.960 55.330 56.100 0.317 0.000 0.931 1326 R CB 2.053 32.505 30.300 0.252 0.000 1.206 1326 R HN 0.730 nan 8.270 nan 0.000 0.474 1327 A N 1.505 124.564 122.820 0.399 0.000 2.380 1327 A HA 0.753 5.076 4.320 0.005 0.000 0.315 1327 A C -1.604 176.043 177.584 0.106 0.000 1.101 1327 A CA -0.593 51.570 52.037 0.210 0.000 0.771 1327 A CB 1.480 20.480 19.000 0.000 0.000 1.287 1327 A HN 0.486 nan 8.150 nan 0.000 0.436 1328 L N 1.334 122.592 121.223 0.058 0.000 2.409 1328 L HA 0.623 4.966 4.340 0.005 0.000 0.272 1328 L C 0.594 177.438 176.870 -0.044 0.000 0.980 1328 L CA 0.117 54.949 54.840 -0.014 0.000 0.826 1328 L CB 2.200 44.244 42.059 -0.025 0.000 1.268 1328 L HN 0.965 nan 8.230 nan 0.000 0.407 1329 T N -0.134 114.376 114.554 -0.073 0.000 2.816 1329 T HA 0.228 4.581 4.350 0.005 0.000 0.282 1329 T C 1.316 175.975 174.700 -0.068 0.000 0.993 1329 T CA 0.051 62.114 62.100 -0.061 0.000 0.994 1329 T CB 1.008 69.843 68.868 -0.055 0.000 1.025 1329 T HN 0.736 nan 8.240 nan 0.000 0.529 1330 S N 0.276 115.950 115.700 -0.044 0.000 2.442 1330 S HA -0.109 4.364 4.470 0.005 0.000 0.236 1330 S C 1.669 176.246 174.600 -0.039 0.000 1.007 1330 S CA 0.406 58.585 58.200 -0.035 0.000 0.965 1330 S CB -0.526 62.661 63.200 -0.021 0.000 0.773 1330 S HN 0.768 nan 8.310 nan 0.000 0.504 1331 R N 0.711 121.184 120.500 -0.046 0.000 2.317 1331 R HA 0.318 4.661 4.340 0.005 0.000 0.208 1331 R C 1.256 177.523 176.300 -0.055 0.000 0.914 1331 R CA 0.380 56.457 56.100 -0.038 0.000 1.060 1331 R CB -0.002 30.282 30.300 -0.027 0.000 1.015 1331 R HN 0.554 nan 8.270 nan 0.000 0.498 1332 G N 1.150 109.873 108.800 -0.128 0.000 2.142 1332 G HA2 -0.269 3.695 3.960 0.005 0.000 0.225 1332 G HA3 -0.269 3.695 3.960 0.005 0.000 0.225 1332 G C -0.668 174.048 174.900 -0.305 0.000 1.015 1332 G CA -0.354 44.577 45.100 -0.282 0.000 0.716 1332 G HN 0.407 nan 8.290 nan 0.000 0.508 1333 N N 0.554 119.145 118.700 -0.183 0.000 2.408 1333 N HA 0.476 5.220 4.740 0.005 0.000 0.280 1333 N C -0.186 175.267 175.510 -0.096 0.000 1.002 1333 N CA -0.650 52.337 53.050 -0.106 0.000 0.907 1333 N CB 1.256 39.714 38.487 -0.048 0.000 1.161 1333 N HN 0.373 nan 8.380 nan 0.000 0.488 1334 E N 1.606 121.777 120.200 -0.048 0.000 2.366 1334 E HA 0.266 4.620 4.350 0.005 0.000 0.266 1334 E C -0.656 175.968 176.600 0.039 0.000 1.051 1334 E CA -0.153 56.261 56.400 0.022 0.000 0.884 1334 E CB 1.127 30.881 29.700 0.090 0.000 1.006 1334 E HN 0.287 nan 8.360 nan 0.000 0.417 1335 L N 2.300 123.560 121.223 0.060 0.000 2.346 1335 L HA 0.272 4.615 4.340 0.005 0.000 0.276 1335 L C 0.745 177.692 176.870 0.128 0.000 1.006 1335 L CA -0.280 54.583 54.840 0.038 0.000 0.817 1335 L CB 1.581 43.605 42.059 -0.057 0.000 1.272 1335 L HN 0.625 nan 8.230 nan 0.000 0.421 1336 E N 0.529 120.804 120.200 0.125 0.000 2.476 1336 E HA 0.078 4.432 4.350 0.005 0.000 0.199 1336 E C -0.036 176.713 176.600 0.249 0.000 1.021 1336 E CA 0.008 56.546 56.400 0.230 0.000 0.907 1336 E CB 1.106 30.899 29.700 0.155 0.000 0.974 1336 E HN 0.444 nan 8.360 nan 0.000 0.489 1337 S N 0.222 115.942 115.700 0.033 0.000 2.540 1337 S HA 0.393 4.866 4.470 0.005 0.000 0.275 1337 S C -0.120 174.319 174.600 -0.268 0.000 1.123 1337 S CA -0.789 57.382 58.200 -0.049 0.000 0.907 1337 S CB 1.038 64.261 63.200 0.039 0.000 1.081 1337 S HN 0.278 nan 8.310 nan 0.000 0.476 1338 I N 1.597 121.952 120.570 -0.359 0.000 4.240 1338 I HA 0.502 4.675 4.170 0.005 0.000 0.331 1338 I C 1.569 177.564 176.117 -0.203 0.000 1.381 1338 I CA -0.222 60.867 61.300 -0.352 0.000 1.136 1338 I CB 0.098 37.773 38.000 -0.543 0.000 1.137 1338 I HN 0.524 nan 8.210 nan 0.000 0.411 1339 A N 1.852 124.582 122.820 -0.149 0.000 1.908 1339 A HA -0.029 4.294 4.320 0.005 0.000 0.218 1339 A C 1.427 178.723 177.584 -0.480 0.000 1.181 1339 A CA 1.624 53.492 52.037 -0.282 0.000 0.627 1339 A CB -0.850 18.002 19.000 -0.248 0.000 0.818 1339 A HN 0.515 nan 8.150 nan 0.000 0.445 1340 F N 0.734 120.650 119.950 -0.057 0.000 2.750 1340 F HA 0.208 4.738 4.527 0.005 0.000 0.297 1340 F C 0.994 176.763 175.800 -0.052 0.000 1.138 1340 F CA -0.633 57.340 58.000 -0.045 0.000 1.346 1340 F CB 0.075 39.055 39.000 -0.033 0.000 0.965 1340 F HN 0.199 nan 8.300 nan 0.000 0.514 1341 R N -0.130 120.364 120.500 -0.010 0.000 2.640 1341 R HA 0.222 4.565 4.340 0.005 0.000 0.270 1341 R C -0.130 176.166 176.300 -0.006 0.000 1.024 1341 R CA -0.010 56.075 56.100 -0.024 0.000 1.085 1341 R CB 0.198 30.449 30.300 -0.082 0.000 0.963 1341 R HN 0.043 nan 8.270 nan 0.000 0.426 1342 S N 1.947 117.647 115.700 -0.000 0.000 2.562 1342 S HA 0.126 4.599 4.470 0.005 0.000 0.275 1342 S C -0.339 174.255 174.600 -0.009 0.000 1.281 1342 S CA -0.851 57.353 58.200 0.006 0.000 1.045 1342 S CB 1.372 64.576 63.200 0.006 0.000 0.962 1342 S HN 0.597 nan 8.310 nan 0.000 0.503 1352 N N 1.406 120.114 118.700 0.014 0.000 2.279 1352 N HA 0.069 4.812 4.740 0.005 0.000 0.226 1352 N C 0.150 175.670 175.510 0.018 0.000 1.126 1352 N CA -0.143 52.916 53.050 0.015 0.000 0.846 1352 N CB 0.590 39.087 38.487 0.016 0.000 1.050 1352 N HN 0.464 nan 8.380 nan 0.000 0.502 1353 D N 1.201 121.611 120.400 0.017 0.000 2.117 1353 D HA -0.132 4.511 4.640 0.005 0.000 0.197 1353 D C 1.134 177.444 176.300 0.018 0.000 0.987 1353 D CA 1.167 55.178 54.000 0.018 0.000 0.829 1353 D CB 0.121 40.930 40.800 0.015 0.000 0.961 1353 D HN 0.179 nan 8.370 nan 0.000 0.460 1354 D N -0.025 120.383 120.400 0.014 0.000 2.144 1354 D HA -0.080 4.563 4.640 0.005 0.000 0.199 1354 D C 2.290 178.599 176.300 0.015 0.000 0.984 1354 D CA 0.372 54.380 54.000 0.013 0.000 0.834 1354 D CB -0.210 40.595 40.800 0.009 0.000 0.955 1354 D HN 0.241 nan 8.370 nan 0.000 0.465 1355 L N 0.248 121.479 121.223 0.015 0.000 2.109 1355 L HA -0.070 4.273 4.340 0.005 0.000 0.207 1355 L C 2.462 179.346 176.870 0.024 0.000 1.086 1355 L CA 0.511 55.360 54.840 0.015 0.000 0.760 1355 L CB -0.213 41.853 42.059 0.011 0.000 0.910 1355 L HN 0.006 nan 8.230 nan 0.000 0.437 1356 I N -0.168 120.421 120.570 0.030 0.000 2.163 1356 I HA -0.342 3.832 4.170 0.005 0.000 0.243 1356 I C 2.394 178.538 176.117 0.045 0.000 1.085 1356 I CA 1.537 62.862 61.300 0.042 0.000 1.347 1356 I CB -0.299 37.726 38.000 0.041 0.000 1.044 1356 I HN 0.220 nan 8.210 nan 0.000 0.408 1357 L N -0.160 121.084 121.223 0.035 0.000 2.083 1357 L HA -0.183 4.160 4.340 0.005 0.000 0.209 1357 L C 2.653 179.549 176.870 0.043 0.000 1.083 1357 L CA 1.066 55.928 54.840 0.037 0.000 0.752 1357 L CB -0.563 41.512 42.059 0.026 0.000 0.899 1357 L HN 0.164 nan 8.230 nan 0.000 0.433 1358 S N -1.013 114.707 115.700 0.033 0.000 2.383 1358 S HA -0.248 4.225 4.470 0.005 0.000 0.229 1358 S C 2.163 176.790 174.600 0.045 0.000 1.030 1358 S CA 1.429 59.648 58.200 0.031 0.000 1.002 1358 S CB -0.603 62.606 63.200 0.015 0.000 0.829 1358 S HN 0.573 nan 8.310 nan 0.000 0.467 1359 C N 1.065 120.398 119.300 0.054 0.000 2.432 1359 C HA -0.128 4.335 4.460 0.005 0.000 0.277 1359 C C 2.947 178.049 174.990 0.186 0.000 1.249 1359 C CA 0.805 59.877 59.018 0.090 0.000 1.725 1359 C CB -1.610 26.189 27.740 0.100 0.000 2.028 1359 C HN 0.710 nan 8.230 nan 0.000 0.477 1360 C N 0.651 120.045 119.300 0.157 0.000 2.413 1360 C HA -0.110 4.353 4.460 0.005 0.000 0.276 1360 C C 2.537 177.630 174.990 0.172 0.000 1.236 1360 C CA 1.245 60.373 59.018 0.184 0.000 1.735 1360 C CB -1.653 26.148 27.740 0.102 0.000 2.031 1360 C HN 0.656 nan 8.230 nan 0.000 0.474 1361 L N -0.052 121.230 121.223 0.097 0.000 2.265 1361 L HA -0.166 4.177 4.340 0.005 0.000 0.215 1361 L C 2.480 179.349 176.870 -0.002 0.000 1.117 1361 L CA 1.460 56.330 54.840 0.051 0.000 0.782 1361 L CB -0.865 41.213 42.059 0.032 0.000 0.914 1361 L HN 0.519 nan 8.230 nan 0.000 0.441 1362 H N -0.228 118.754 119.070 -0.146 0.000 2.426 1362 H HA -0.234 4.325 4.556 0.005 0.000 0.298 1362 H C 1.350 176.374 175.328 -0.507 0.000 1.107 1362 H CA 1.918 57.749 56.048 -0.361 0.000 1.298 1362 H CB -0.031 29.416 29.762 -0.525 0.000 1.377 1362 H HN 0.362 nan 8.280 nan 0.000 0.519 1363 Y N -1.426 118.813 120.300 -0.101 0.000 2.493 1363 Y HA 0.210 4.762 4.550 0.004 0.000 0.275 1363 Y C 0.455 176.303 175.900 -0.086 0.000 1.183 1363 Y CA -0.476 57.503 58.100 -0.201 0.000 1.258 1363 Y CB 0.253 38.536 38.460 -0.294 0.000 1.108 1363 Y HN 0.139 nan 8.280 nan 0.000 0.521 1364 C N 1.948 121.257 119.300 0.014 0.000 2.170 1364 C HA 0.241 4.704 4.460 0.005 0.000 0.339 1364 C C 0.539 175.525 174.990 -0.007 0.000 1.056 1364 C CA -1.155 57.886 59.018 0.038 0.000 1.535 1364 C CB -1.162 26.607 27.740 0.049 0.000 1.785 1364 C HN 0.291 nan 8.230 nan 0.000 0.440 1365 K N 2.187 122.584 120.400 -0.005 0.000 2.535 1365 K HA 0.141 4.464 4.320 0.005 0.000 0.242 1365 K C -0.456 176.149 176.600 0.009 0.000 1.210 1365 K CA -0.056 56.211 56.287 -0.033 0.000 1.178 1365 K CB 0.105 32.573 32.500 -0.054 0.000 1.778 1365 K HN 0.640 nan 8.250 nan 0.000 0.372 1366 D N 2.890 123.315 120.400 0.041 0.000 2.308 1366 D HA 0.153 4.796 4.640 0.005 0.000 0.251 1366 D C 0.056 176.421 176.300 0.108 0.000 1.127 1366 D CA 0.102 54.169 54.000 0.112 0.000 0.876 1366 D CB 1.297 42.207 40.800 0.183 0.000 1.176 1366 D HN 0.173 nan 8.370 nan 0.000 0.446 1367 K N 0.323 120.803 120.400 0.133 0.000 2.426 1367 K HA 0.589 4.913 4.320 0.005 0.000 0.251 1367 K C 0.398 177.123 176.600 0.208 0.000 0.941 1367 K CA -1.019 55.336 56.287 0.113 0.000 0.808 1367 K CB 2.162 34.690 32.500 0.046 0.000 1.265 1367 K HN 0.218 nan 8.250 nan 0.000 0.432 1368 A N 2.297 125.218 122.820 0.170 0.000 1.948 1368 A HA -0.252 4.071 4.320 0.005 0.000 0.220 1368 A C 1.992 179.697 177.584 0.202 0.000 1.177 1368 A CA 2.073 54.235 52.037 0.209 0.000 0.636 1368 A CB -0.680 18.382 19.000 0.103 0.000 0.815 1368 A HN 0.893 nan 8.150 nan 0.000 0.449 1369 K N -0.717 119.741 120.400 0.097 0.000 2.360 1369 K HA -0.168 4.155 4.320 0.005 0.000 0.201 1369 K C 0.410 176.994 176.600 -0.026 0.000 1.046 1369 K CA 1.576 57.886 56.287 0.039 0.000 0.945 1369 K CB -0.320 32.188 32.500 0.012 0.000 0.750 1369 K HN 0.273 nan 8.250 nan 0.000 0.464 1370 D N 0.067 120.404 120.400 -0.105 0.000 2.348 1370 D HA 0.031 4.674 4.640 0.005 0.000 0.216 1370 D C 0.067 175.968 176.300 -0.665 0.000 0.970 1370 D CA 0.706 54.458 54.000 -0.413 0.000 0.889 1370 D CB -0.010 40.415 40.800 -0.625 0.000 0.912 1370 D HN 0.157 nan 8.370 nan 0.000 0.524 1380 I N 0.390 120.990 120.570 0.049 0.000 2.365 1380 I HA 0.719 4.892 4.170 0.005 0.000 0.291 1380 I C -0.211 175.950 176.117 0.074 0.000 1.004 1380 I CA -0.003 61.331 61.300 0.056 0.000 1.311 1380 I CB 0.850 38.926 38.000 0.127 0.000 1.401 1380 I HN 0.118 nan 8.210 nan 0.000 0.491 1381 R N 5.317 125.838 120.500 0.036 0.000 2.803 1381 R HA 0.519 4.862 4.340 0.005 0.000 0.276 1381 R C -1.222 175.112 176.300 0.057 0.000 0.978 1381 R CA -1.213 54.920 56.100 0.055 0.000 0.939 1381 R CB 1.781 32.098 30.300 0.028 0.000 1.179 1381 R HN 0.701 nan 8.270 nan 0.000 0.472 1382 L N 3.360 124.653 121.223 0.117 0.000 2.342 1382 L HA 0.214 4.557 4.340 0.005 0.000 0.285 1382 L C -0.590 176.317 176.870 0.063 0.000 1.095 1382 L CA -0.452 54.469 54.840 0.134 0.000 0.843 1382 L CB 0.172 42.339 42.059 0.180 0.000 1.201 1382 L HN 0.469 nan 8.230 nan 0.000 0.445 1383 L N 6.358 127.594 121.223 0.021 0.000 2.410 1383 L HA 0.406 4.749 4.340 0.005 0.000 0.273 1383 L C -0.440 176.465 176.870 0.057 0.000 1.152 1383 L CA 0.599 55.456 54.840 0.029 0.000 0.855 1383 L CB 0.011 42.074 42.059 0.007 0.000 1.129 1383 L HN 0.557 nan 8.230 nan 0.000 0.463 1384 R N 4.475 125.014 120.500 0.065 0.000 2.532 1384 R HA 0.296 4.639 4.340 0.005 0.000 0.297 1384 R C -0.415 175.945 176.300 0.099 0.000 0.984 1384 R CA -0.327 55.822 56.100 0.082 0.000 0.884 1384 R CB 1.518 31.856 30.300 0.063 0.000 1.182 1384 R HN 0.760 nan 8.270 nan 0.000 0.442 1385 E N 0.798 121.090 120.200 0.153 0.000 2.548 1385 E HA 0.109 4.462 4.350 0.005 0.000 0.206 1385 E C 0.083 176.821 176.600 0.232 0.000 1.005 1385 E CA -0.089 56.424 56.400 0.187 0.000 0.951 1385 E CB 1.552 31.399 29.700 0.246 0.000 1.035 1385 E HN 0.079 nan 8.360 nan 0.000 0.470 1386 V N 0.978 121.006 119.914 0.190 0.000 2.715 1386 V HA 0.467 4.590 4.120 0.005 0.000 0.310 1386 V C -1.014 175.110 176.094 0.050 0.000 1.054 1386 V CA -0.738 61.658 62.300 0.160 0.000 0.928 1386 V CB 1.931 33.868 31.823 0.190 0.000 1.007 1386 V HN -0.132 nan 8.190 nan 0.000 0.437 1387 V N 6.619 126.516 119.914 -0.029 0.000 2.577 1387 V HA 0.431 4.554 4.120 0.005 0.000 0.303 1387 V C -0.553 175.461 176.094 -0.134 0.000 1.042 1387 V CA -0.707 61.530 62.300 -0.104 0.000 0.872 1387 V CB 1.599 33.300 31.823 -0.204 0.000 0.998 1387 V HN 0.827 nan 8.190 nan 0.000 0.423 1388 L N 6.233 127.401 121.223 -0.090 0.000 2.319 1388 L HA 0.508 4.851 4.340 0.005 0.000 0.280 1388 L C -0.548 176.243 176.870 -0.130 0.000 1.099 1388 L CA 0.357 55.147 54.840 -0.083 0.000 0.828 1388 L CB 0.608 42.646 42.059 -0.035 0.000 1.150 1388 L HN 0.568 nan 8.230 nan 0.000 0.442 1389 L N 5.913 127.041 121.223 -0.158 0.000 2.264 1389 L HA 0.549 4.893 4.340 0.005 0.000 0.287 1389 L C 0.093 176.892 176.870 -0.118 0.000 1.039 1389 L CA -0.136 54.590 54.840 -0.189 0.000 0.829 1389 L CB 1.074 42.965 42.059 -0.280 0.000 1.211 1389 L HN 0.726 nan 8.230 nan 0.000 0.427 1390 T N -0.227 114.274 114.554 -0.088 0.000 2.853 1390 T HA 0.242 4.595 4.350 0.005 0.000 0.311 1390 T C -0.359 174.323 174.700 -0.030 0.000 1.307 1390 T CA -0.478 61.595 62.100 -0.044 0.000 1.019 1390 T CB 1.813 70.669 68.868 -0.020 0.000 1.264 1390 T HN 0.539 nan 8.240 nan 0.000 0.497 1391 D N 0.820 121.223 120.400 0.005 0.000 2.407 1391 D HA 0.094 4.737 4.640 0.005 0.000 0.208 1391 D C 0.022 176.332 176.300 0.018 0.000 1.083 1391 D CA -0.009 54.002 54.000 0.019 0.000 0.844 1391 D CB 0.467 41.303 40.800 0.060 0.000 0.967 1391 D HN 0.552 nan 8.370 nan 0.000 0.506 1392 D N 1.814 122.224 120.400 0.016 0.000 2.343 1392 D HA -0.011 4.632 4.640 0.005 0.000 0.255 1392 D C 1.654 177.959 176.300 0.009 0.000 1.187 1392 D CA -0.211 53.798 54.000 0.015 0.000 0.875 1392 D CB 1.280 42.090 40.800 0.017 0.000 1.136 1392 D HN 0.111 nan 8.370 nan 0.000 0.469 1393 R N 3.776 124.281 120.500 0.009 0.000 2.096 1393 R HA -0.148 4.195 4.340 0.005 0.000 0.235 1393 R C 0.874 177.177 176.300 0.005 0.000 1.127 1393 R CA 0.886 56.990 56.100 0.006 0.000 0.968 1393 R CB -0.188 30.116 30.300 0.006 0.000 0.861 1393 R HN 0.313 nan 8.270 nan 0.000 0.440 1394 N N 1.004 119.708 118.700 0.006 0.000 2.207 1394 N HA -0.098 4.645 4.740 0.005 0.000 0.182 1394 N C 1.767 177.281 175.510 0.006 0.000 1.020 1394 N CA 0.806 53.860 53.050 0.006 0.000 0.858 1394 N CB -0.267 38.224 38.487 0.007 0.000 0.991 1394 N HN 0.141 nan 8.380 nan 0.000 0.427 1395 L N 1.974 123.202 121.223 0.008 0.000 2.046 1395 L HA -0.062 4.281 4.340 0.005 0.000 0.208 1395 L C 2.449 179.321 176.870 0.003 0.000 1.077 1395 L CA 1.475 56.319 54.840 0.007 0.000 0.747 1395 L CB -0.439 41.626 42.059 0.010 0.000 0.896 1395 L HN 0.068 nan 8.230 nan 0.000 0.432 1396 R N -1.158 119.342 120.500 0.000 0.000 2.083 1396 R HA -0.149 4.194 4.340 0.005 0.000 0.237 1396 R C 2.105 178.404 176.300 -0.002 0.000 1.137 1396 R CA 1.993 58.091 56.100 -0.004 0.000 0.951 1396 R CB -0.416 29.881 30.300 -0.005 0.000 0.851 1396 R HN 0.315 nan 8.270 nan 0.000 0.434 1397 V N 1.548 121.462 119.914 0.000 0.000 2.343 1397 V HA -0.254 3.870 4.120 0.005 0.000 0.247 1397 V C 2.308 178.403 176.094 0.002 0.000 1.051 1397 V CA 1.973 64.274 62.300 0.001 0.000 1.036 1397 V CB -0.403 31.421 31.823 0.001 0.000 0.654 1397 V HN 0.397 nan 8.190 nan 0.000 0.451 1398 K N -0.044 120.358 120.400 0.003 0.000 2.032 1398 K HA -0.175 4.148 4.320 0.005 0.000 0.209 1398 K C 2.320 178.923 176.600 0.006 0.000 1.048 1398 K CA 1.544 57.834 56.287 0.005 0.000 0.927 1398 K CB -0.464 32.040 32.500 0.007 0.000 0.712 1398 K HN 0.477 nan 8.250 nan 0.000 0.441 1399 A N 1.285 124.108 122.820 0.005 0.000 1.908 1399 A HA -0.181 4.142 4.320 0.005 0.000 0.218 1399 A C 2.028 179.614 177.584 0.004 0.000 1.181 1399 A CA 1.417 53.457 52.037 0.006 0.000 0.627 1399 A CB -0.501 18.500 19.000 0.001 0.000 0.818 1399 A HN 0.099 nan 8.150 nan 0.000 0.445 1400 L N 0.376 121.599 121.223 0.001 0.000 2.046 1400 L HA -0.130 4.213 4.340 0.005 0.000 0.208 1400 L C 2.920 179.792 176.870 0.002 0.000 1.077 1400 L CA 2.483 57.323 54.840 0.000 0.000 0.747 1400 L CB -1.553 40.505 42.059 -0.002 0.000 0.896 1400 L HN 0.665 nan 8.230 nan 0.000 0.432 1401 T N -3.566 110.989 114.554 0.002 0.000 3.035 1401 T HA -0.133 4.220 4.350 0.005 0.000 0.268 1401 T C 1.804 176.507 174.700 0.004 0.000 1.109 1401 T CA 0.746 62.847 62.100 0.002 0.000 1.119 1401 T CB -0.198 68.670 68.868 0.001 0.000 0.900 1401 T HN 0.231 nan 8.240 nan 0.000 0.503 1402 R N 0.787 121.291 120.500 0.007 0.000 2.468 1402 R HA 0.318 4.661 4.340 0.005 0.000 0.280 1402 R C 0.030 176.340 176.300 0.017 0.000 0.963 1402 R CA -0.231 55.875 56.100 0.011 0.000 1.083 1402 R CB 0.141 30.449 30.300 0.013 0.000 1.200 1402 R HN 0.189 nan 8.270 nan 0.000 0.541 1403 N N 0.247 118.956 118.700 0.015 0.000 2.740 1403 N HA -0.146 4.597 4.740 0.005 0.000 0.248 1403 N C -1.270 174.256 175.510 0.027 0.000 1.062 1403 N CA 0.769 53.832 53.050 0.021 0.000 0.704 1403 N CB -1.011 37.494 38.487 0.029 0.000 0.968 1403 N HN -0.019 nan 8.380 nan 0.000 0.547 1404 V N 1.134 121.061 119.914 0.021 0.000 2.347 1404 V HA 0.330 4.453 4.120 0.005 0.000 0.280 1404 V C -1.847 174.250 176.094 0.006 0.000 1.021 1404 V CA -1.458 60.856 62.300 0.023 0.000 0.847 1404 V CB 1.844 33.683 31.823 0.026 0.000 0.990 1404 V HN -0.052 nan 8.190 nan 0.000 0.444 1405 P HA 0.153 nan 4.420 nan 0.000 0.266 1405 P C -0.877 176.401 177.300 -0.037 0.000 1.195 1405 P CA 0.237 63.323 63.100 -0.024 0.000 0.768 1405 P CB 0.563 32.243 31.700 -0.033 0.000 0.838 1406 V N 4.758 124.645 119.914 -0.044 0.000 2.733 1406 V HA 0.595 4.718 4.120 0.005 0.000 0.306 1406 V C -0.148 175.916 176.094 -0.051 0.000 1.084 1406 V CA -0.606 61.665 62.300 -0.049 0.000 0.905 1406 V CB 2.361 34.164 31.823 -0.033 0.000 1.010 1406 V HN 0.462 nan 8.190 nan 0.000 0.424 1407 R N 2.041 122.505 120.500 -0.060 0.000 2.707 1407 R HA 0.397 4.740 4.340 0.005 0.000 0.272 1407 R C -1.236 175.030 176.300 -0.057 0.000 1.011 1407 R CA -0.706 55.373 56.100 -0.035 0.000 0.893 1407 R CB 2.381 32.698 30.300 0.029 0.000 1.233 1407 R HN 1.021 nan 8.270 nan 0.000 0.464 1408 D N 1.522 121.893 120.400 -0.048 0.000 2.357 1408 D HA 0.060 4.703 4.640 0.005 0.000 0.242 1408 D C 1.146 177.372 176.300 -0.123 0.000 1.153 1408 D CA -0.385 53.560 54.000 -0.093 0.000 0.918 1408 D CB 1.367 42.125 40.800 -0.071 0.000 1.181 1408 D HN 0.404 nan 8.370 nan 0.000 0.435 1409 I N 0.825 121.224 120.570 -0.286 0.000 2.179 1409 I HA -0.173 4.001 4.170 0.005 0.000 0.242 1409 I C -0.716 175.300 176.117 -0.168 0.000 1.088 1409 I CA 0.854 61.973 61.300 -0.302 0.000 1.357 1409 I CB -1.153 36.527 38.000 -0.534 0.000 1.051 1409 I HN 0.368 nan 8.210 nan 0.000 0.409 1410 P HA -0.206 nan 4.420 nan 0.000 0.216 1410 P C 1.448 178.750 177.300 0.003 0.000 1.153 1410 P CA 1.930 64.997 63.100 -0.054 0.000 0.858 1410 P CB -0.034 31.653 31.700 -0.021 0.000 0.789 1411 A N -1.506 121.317 122.820 0.006 0.000 1.898 1411 A HA -0.180 4.143 4.320 0.005 0.000 0.216 1411 A C 2.124 179.754 177.584 0.077 0.000 1.181 1411 A CA 1.233 53.291 52.037 0.034 0.000 0.620 1411 A CB -1.808 17.203 19.000 0.019 0.000 0.819 1411 A HN 0.138 nan 8.150 nan 0.000 0.442 1412 F N -0.087 119.837 119.950 -0.042 0.000 2.134 1412 F HA -0.137 4.392 4.527 0.005 0.000 0.299 1412 F C 1.866 177.719 175.800 0.088 0.000 1.097 1412 F CA 1.597 59.595 58.000 -0.004 0.000 1.264 1412 F CB -0.116 38.814 39.000 -0.116 0.000 1.001 1412 F HN 0.219 nan 8.300 nan 0.000 0.479 1413 L N 0.118 121.437 121.223 0.160 0.000 2.046 1413 L HA -0.173 4.171 4.340 0.005 0.000 0.208 1413 L C 2.292 179.170 176.870 0.015 0.000 1.077 1413 L CA 2.344 57.241 54.840 0.096 0.000 0.747 1413 L CB -1.350 40.753 42.059 0.074 0.000 0.896 1413 L HN 0.153 nan 8.230 nan 0.000 0.432 1414 T N -1.622 112.943 114.554 0.018 0.000 2.674 1414 T HA -0.280 4.073 4.350 0.005 0.000 0.265 1414 T C 1.379 176.061 174.700 -0.030 0.000 1.039 1414 T CA 1.805 63.904 62.100 -0.002 0.000 1.150 1414 T CB -0.732 68.146 68.868 0.018 0.000 0.864 1414 T HN 0.638 nan 8.240 nan 0.000 0.427 1415 W N 2.148 123.325 121.300 -0.204 0.000 2.321 1415 W HA -0.153 4.510 4.660 0.004 0.000 0.306 1415 W C 2.480 178.835 176.519 -0.272 0.000 1.217 1415 W CA 1.361 58.551 57.345 -0.257 0.000 1.257 1415 W CB -0.469 28.770 29.460 -0.368 0.000 1.145 1415 W HN 0.238 nan 8.180 nan 0.000 0.509 1416 A N -0.268 122.332 122.820 -0.366 0.000 2.066 1416 A HA -0.108 4.215 4.320 0.005 0.000 0.218 1416 A C 1.037 178.426 177.584 -0.325 0.000 1.157 1416 A CA 1.172 52.932 52.037 -0.462 0.000 0.670 1416 A CB -0.657 18.298 19.000 -0.076 0.000 0.804 1416 A HN 0.448 nan 8.150 nan 0.000 0.453 1417 Q N -0.804 118.855 119.800 -0.235 0.000 2.447 1417 Q HA -0.144 4.199 4.340 0.005 0.000 0.348 1417 Q C -0.149 175.791 176.000 -0.100 0.000 1.421 1417 Q CA 0.465 56.169 55.803 -0.164 0.000 0.978 1417 Q CB -1.999 26.607 28.738 -0.220 0.000 1.191 1417 Q HN 0.990 nan 8.270 nan 0.000 0.371 1418 V N 0.000 119.891 119.914 -0.038 0.000 2.409 1418 V HA 0.000 4.123 4.120 0.005 0.000 0.244 1418 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1418 V CB 0.000 31.873 31.823 0.083 0.000 1.184 1418 V HN 0.000 nan 8.190 nan 0.000 0.556