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 2hwx_1_A DATA FIRST_RESID 1239 DATA SEQUENCE MELEIRPLFL VPDTNGFIDH LASLARLLES RKYILVVPLI VINCLDGLAK DATA SEQUENCE GQXXXXXAGG YARVVQEKAR KSIEFLEQRF ESRDSCLRAL TSRGNELESI DATA SEQUENCE AFRSEDITGQ XXNNDDLILS CCLHYCKDKA KDFMXXXXXX XIRLLREVVL DATA SEQUENCE LTDDRNLRVK ALTRNVPVRD IPAFLTWAQ 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 0.000 176.322 176.300 0.037 0.000 1.140 1239 M CA 0.000 55.321 55.300 0.036 0.000 0.988 1239 M CB 0.000 32.633 32.600 0.055 0.000 1.302 1240 E N 2.104 122.329 120.200 0.042 0.000 2.277 1240 E HA 0.633 4.985 4.350 0.002 0.000 0.274 1240 E C -1.495 175.131 176.600 0.043 0.000 1.022 1240 E CA -0.843 55.578 56.400 0.035 0.000 0.853 1240 E CB 1.569 31.287 29.700 0.029 0.000 1.086 1240 E HN 0.355 nan 8.360 nan 0.000 0.397 1241 L N 2.057 123.300 121.223 0.033 0.000 2.312 1241 L HA 0.252 4.593 4.340 0.002 0.000 0.281 1241 L C 0.233 177.121 176.870 0.029 0.000 1.070 1241 L CA -0.094 54.768 54.840 0.035 0.000 0.805 1241 L CB 0.917 42.991 42.059 0.025 0.000 1.174 1241 L HN 0.742 nan 8.230 nan 0.000 0.434 1242 E N 4.001 124.221 120.200 0.033 0.000 2.073 1242 E HA 0.415 4.767 4.350 0.002 0.000 0.269 1242 E C -1.183 175.436 176.600 0.032 0.000 0.917 1242 E CA -0.395 56.023 56.400 0.030 0.000 0.757 1242 E CB 0.657 30.374 29.700 0.028 0.000 1.111 1242 E HN 0.487 nan 8.360 nan 0.000 0.410 1243 I N 5.121 125.706 120.570 0.024 0.000 2.339 1243 I HA 0.363 4.534 4.170 0.002 0.000 0.290 1243 I C -0.039 176.099 176.117 0.036 0.000 0.994 1243 I CA -0.638 60.672 61.300 0.017 0.000 1.191 1243 I CB 1.254 39.239 38.000 -0.024 0.000 1.343 1243 I HN 0.363 nan 8.210 nan 0.000 0.458 1244 R N 6.106 126.644 120.500 0.062 0.000 2.513 1244 R HA 0.363 4.704 4.340 0.002 0.000 0.283 1244 R C -2.758 173.622 176.300 0.133 0.000 1.535 1244 R CA -1.837 54.328 56.100 0.108 0.000 1.315 1244 R CB 0.740 31.102 30.300 0.103 0.000 1.163 1244 R HN 0.246 nan 8.270 nan 0.000 0.573 1245 P HA -0.067 nan 4.420 nan 0.000 0.264 1245 P C -0.275 177.180 177.300 0.259 0.000 1.193 1245 P CA -0.001 63.209 63.100 0.183 0.000 0.763 1245 P CB 0.775 32.599 31.700 0.207 0.000 0.810 1246 L N 4.049 125.331 121.223 0.099 0.000 2.769 1246 L HA 0.431 4.772 4.340 0.002 0.000 0.175 1246 L C -0.184 176.530 176.870 -0.260 0.000 1.099 1246 L CA 0.769 55.552 54.840 -0.095 0.000 0.876 1246 L CB -0.469 41.356 42.059 -0.390 0.000 1.498 1246 L HN 0.063 nan 8.230 nan 0.000 0.499 1247 F N 2.507 122.447 119.950 -0.017 0.000 2.438 1247 F HA 0.499 5.027 4.527 0.002 0.000 0.356 1247 F C -0.239 175.446 175.800 -0.191 0.000 1.099 1247 F CA -0.306 57.594 58.000 -0.167 0.000 1.185 1247 F CB 0.500 39.264 39.000 -0.394 0.000 1.115 1247 F HN -0.139 nan 8.300 nan 0.000 0.526 1248 L N 4.591 125.780 121.223 -0.056 0.000 2.333 1248 L HA 0.616 4.958 4.340 0.002 0.000 0.280 1248 L C -0.914 175.888 176.870 -0.112 0.000 1.004 1248 L CA -0.953 53.772 54.840 -0.191 0.000 0.820 1248 L CB 1.765 43.615 42.059 -0.348 0.000 1.247 1248 L HN 0.291 nan 8.230 nan 0.000 0.416 1249 V N 4.552 124.402 119.914 -0.107 0.000 2.350 1249 V HA 0.448 4.569 4.120 0.002 0.000 0.285 1249 V C -2.106 173.957 176.094 -0.052 0.000 1.014 1249 V CA -1.307 60.971 62.300 -0.036 0.000 0.831 1249 V CB 1.636 33.465 31.823 0.010 0.000 1.000 1249 V HN 0.585 nan 8.190 nan 0.000 0.433 1250 P HA 0.517 nan 4.420 nan 0.000 0.285 1250 P C -1.504 175.832 177.300 0.060 0.000 1.280 1250 P CA -0.451 62.621 63.100 -0.048 0.000 0.862 1250 P CB 1.963 33.562 31.700 -0.169 0.000 1.153 1251 D N -1.359 119.074 120.400 0.055 0.000 2.494 1251 D HA 0.215 4.857 4.640 0.002 0.000 0.259 1251 D C 0.985 177.398 176.300 0.189 0.000 1.109 1251 D CA -0.522 53.543 54.000 0.108 0.000 1.040 1251 D CB -0.578 40.261 40.800 0.066 0.000 1.175 1251 D HN 0.148 nan 8.370 nan 0.000 0.584 1252 T N -0.248 114.411 114.554 0.175 0.000 2.665 1252 T HA -0.158 4.193 4.350 0.002 0.000 0.268 1252 T C 1.379 176.196 174.700 0.196 0.000 1.035 1252 T CA 1.511 63.732 62.100 0.202 0.000 1.151 1252 T CB -0.421 68.510 68.868 0.105 0.000 0.862 1252 T HN 0.408 nan 8.240 nan 0.000 0.438 1253 N N 0.861 119.632 118.700 0.119 0.000 2.289 1253 N HA -0.025 4.717 4.740 0.002 0.000 0.184 1253 N C 2.118 177.673 175.510 0.074 0.000 1.016 1253 N CA 1.003 54.103 53.050 0.083 0.000 0.872 1253 N CB -0.793 37.733 38.487 0.064 0.000 0.973 1253 N HN 0.519 nan 8.380 nan 0.000 0.433 1254 G N 0.041 108.885 108.800 0.074 0.000 2.476 1254 G HA2 -0.248 3.713 3.960 0.002 0.000 0.218 1254 G HA3 -0.248 3.713 3.960 0.002 0.000 0.218 1254 G C 1.345 176.185 174.900 -0.101 0.000 1.164 1254 G CA 0.491 45.594 45.100 0.004 0.000 0.768 1254 G HN 0.267 nan 8.290 nan 0.000 0.560 1255 F N 0.468 120.440 119.950 0.036 0.000 2.146 1255 F HA 0.058 4.587 4.527 0.002 0.000 0.298 1255 F C 2.666 178.449 175.800 -0.028 0.000 1.096 1255 F CA 0.440 58.445 58.000 0.008 0.000 1.275 1255 F CB -0.057 38.959 39.000 0.027 0.000 1.008 1255 F HN 0.011 nan 8.300 nan 0.000 0.480 1256 I N 0.132 120.786 120.570 0.139 0.000 2.179 1256 I HA -0.253 3.919 4.170 0.002 0.000 0.242 1256 I C 1.698 177.781 176.117 -0.057 0.000 1.088 1256 I CA 1.665 62.984 61.300 0.031 0.000 1.357 1256 I CB -1.078 36.929 38.000 0.012 0.000 1.051 1256 I HN 0.150 nan 8.210 nan 0.000 0.409 1257 D N -0.850 119.464 120.400 -0.143 0.000 2.301 1257 D HA -0.029 4.613 4.640 0.002 0.000 0.206 1257 D C 1.011 176.990 176.300 -0.535 0.000 0.979 1257 D CA 0.924 54.695 54.000 -0.382 0.000 0.874 1257 D CB 0.039 40.488 40.800 -0.586 0.000 0.968 1257 D HN 0.519 nan 8.370 nan 0.000 0.510 1258 H N -0.633 118.405 119.070 -0.053 0.000 2.777 1258 H HA 0.187 4.744 4.556 0.002 0.000 0.244 1258 H C 1.261 176.506 175.328 -0.139 0.000 1.185 1258 H CA -0.294 55.701 56.048 -0.087 0.000 0.945 1258 H CB 0.753 30.458 29.762 -0.095 0.000 1.994 1258 H HN -0.134 nan 8.280 nan 0.000 0.638 1259 L N 1.343 122.535 121.223 -0.051 0.000 2.021 1259 L HA -0.205 4.136 4.340 0.002 0.000 0.215 1259 L C 2.308 179.059 176.870 -0.197 0.000 1.074 1259 L CA 2.249 57.012 54.840 -0.127 0.000 0.760 1259 L CB -0.642 41.375 42.059 -0.069 0.000 0.889 1259 L HN 0.359 nan 8.230 nan 0.000 0.433 1260 A N -1.645 121.107 122.820 -0.113 0.000 1.940 1260 A HA -0.210 4.111 4.320 0.002 0.000 0.219 1260 A C 2.387 179.926 177.584 -0.075 0.000 1.176 1260 A CA 2.097 54.075 52.037 -0.098 0.000 0.631 1260 A CB -0.986 17.989 19.000 -0.040 0.000 0.814 1260 A HN 0.571 nan 8.150 nan 0.000 0.446 1261 S N -0.186 115.490 115.700 -0.040 0.000 2.368 1261 S HA -0.077 4.394 4.470 0.002 0.000 0.225 1261 S C 1.819 176.393 174.600 -0.044 0.000 1.030 1261 S CA 1.369 59.556 58.200 -0.021 0.000 0.999 1261 S CB -0.445 62.752 63.200 -0.004 0.000 0.844 1261 S HN 0.519 nan 8.310 nan 0.000 0.459 1262 L N 1.155 122.308 121.223 -0.117 0.000 2.046 1262 L HA -0.169 4.173 4.340 0.002 0.000 0.208 1262 L C 2.817 179.650 176.870 -0.062 0.000 1.077 1262 L CA 1.222 55.980 54.840 -0.137 0.000 0.747 1262 L CB -0.765 41.121 42.059 -0.288 0.000 0.896 1262 L HN 0.328 nan 8.230 nan 0.000 0.432 1263 A N 0.177 122.883 122.820 -0.190 0.000 1.883 1263 A HA -0.237 4.084 4.320 0.002 0.000 0.217 1263 A C 2.382 180.016 177.584 0.085 0.000 1.186 1263 A CA 1.691 53.688 52.037 -0.067 0.000 0.624 1263 A CB -0.537 18.320 19.000 -0.239 0.000 0.822 1263 A HN 0.329 nan 8.150 nan 0.000 0.444 1264 R N -0.709 119.815 120.500 0.040 0.000 2.091 1264 R HA -0.082 4.259 4.340 0.002 0.000 0.238 1264 R C 2.097 178.464 176.300 0.111 0.000 1.136 1264 R CA 1.490 57.630 56.100 0.068 0.000 0.959 1264 R CB -0.558 29.770 30.300 0.047 0.000 0.856 1264 R HN 0.530 nan 8.270 nan 0.000 0.437 1265 L N 0.245 121.547 121.223 0.131 0.000 2.046 1265 L HA -0.200 4.141 4.340 0.002 0.000 0.208 1265 L C 2.372 179.381 176.870 0.231 0.000 1.077 1265 L CA 0.697 55.671 54.840 0.222 0.000 0.747 1265 L CB -0.364 41.803 42.059 0.180 0.000 0.896 1265 L HN 0.180 nan 8.230 nan 0.000 0.432 1266 L N -0.013 121.320 121.223 0.183 0.000 2.056 1266 L HA -0.173 4.168 4.340 0.002 0.000 0.207 1266 L C 2.392 179.332 176.870 0.116 0.000 1.078 1266 L CA 1.712 56.651 54.840 0.166 0.000 0.749 1266 L CB -0.539 41.655 42.059 0.224 0.000 0.901 1266 L HN 0.214 nan 8.230 nan 0.000 0.433 1267 E N -0.815 119.455 120.200 0.118 0.000 2.160 1267 E HA -0.239 4.113 4.350 0.002 0.000 0.195 1267 E C 2.195 178.821 176.600 0.043 0.000 0.991 1267 E CA 1.361 57.806 56.400 0.075 0.000 0.810 1267 E CB -0.270 29.477 29.700 0.078 0.000 0.742 1267 E HN 0.686 nan 8.360 nan 0.000 0.466 1268 S N 0.801 116.535 115.700 0.057 0.000 2.420 1268 S HA -0.239 4.233 4.470 0.002 0.000 0.237 1268 S C 1.080 175.646 174.600 -0.056 0.000 1.023 1268 S CA 1.101 59.306 58.200 0.010 0.000 0.991 1268 S CB -0.177 63.055 63.200 0.052 0.000 0.792 1268 S HN 0.164 nan 8.310 nan 0.000 0.488 1269 R N 0.020 120.493 120.500 -0.044 0.000 4.016 1269 R HA -0.159 4.183 4.340 0.002 0.000 0.385 1269 R C 0.762 176.950 176.300 -0.187 0.000 1.158 1269 R CA 1.655 57.705 56.100 -0.082 0.000 1.117 1269 R CB -2.559 27.702 30.300 -0.066 0.000 1.635 1269 R HN 0.645 nan 8.270 nan 0.000 0.560 1270 K N -0.218 119.960 120.400 -0.369 0.000 2.305 1270 K HA 0.041 4.363 4.320 0.002 0.000 0.199 1270 K C 0.315 176.479 176.600 -0.727 0.000 1.047 1270 K CA 1.120 56.997 56.287 -0.684 0.000 0.976 1270 K CB 0.193 32.028 32.500 -1.109 0.000 0.765 1270 K HN 0.252 nan 8.250 nan 0.000 0.474 1271 Y N 0.040 120.344 120.300 0.006 0.000 2.524 1271 Y HA 0.360 4.911 4.550 0.002 0.000 0.344 1271 Y C 0.046 175.905 175.900 -0.069 0.000 1.012 1271 Y CA -1.548 56.535 58.100 -0.028 0.000 1.068 1271 Y CB 1.252 39.737 38.460 0.042 0.000 1.249 1271 Y HN -0.247 nan 8.280 nan 0.000 0.468 1272 I N 3.639 124.220 120.570 0.018 0.000 2.304 1272 I HA 0.155 4.327 4.170 0.002 0.000 0.291 1272 I C -0.560 175.601 176.117 0.075 0.000 1.018 1272 I CA -0.655 60.661 61.300 0.027 0.000 1.260 1272 I CB 0.839 38.855 38.000 0.027 0.000 1.390 1272 I HN 0.425 nan 8.210 nan 0.000 0.475 1273 L N 8.914 130.182 121.223 0.075 0.000 2.278 1273 L HA 0.348 4.690 4.340 0.002 0.000 0.287 1273 L C -0.320 176.605 176.870 0.090 0.000 1.072 1273 L CA 0.019 54.901 54.840 0.069 0.000 0.819 1273 L CB 0.973 43.089 42.059 0.096 0.000 1.176 1273 L HN 0.304 nan 8.230 nan 0.000 0.435 1274 V N 6.441 126.399 119.914 0.073 0.000 2.313 1274 V HA 0.342 4.463 4.120 0.002 0.000 0.278 1274 V C -0.172 176.004 176.094 0.137 0.000 1.017 1274 V CA -0.768 61.588 62.300 0.093 0.000 0.823 1274 V CB 1.385 33.197 31.823 -0.018 0.000 1.010 1274 V HN 0.468 nan 8.190 nan 0.000 0.443 1275 V N 7.620 127.655 119.914 0.201 0.000 2.385 1275 V HA 0.295 4.416 4.120 0.002 0.000 0.269 1275 V C -2.158 174.030 176.094 0.156 0.000 1.043 1275 V CA -2.045 60.392 62.300 0.227 0.000 0.906 1275 V CB 1.219 33.218 31.823 0.293 0.000 0.995 1275 V HN 0.672 nan 8.190 nan 0.000 0.467 1276 P HA 0.016 nan 4.420 nan 0.000 0.264 1276 P C 0.722 178.052 177.300 0.050 0.000 1.193 1276 P CA -0.154 62.993 63.100 0.078 0.000 0.763 1276 P CB 0.710 32.452 31.700 0.071 0.000 0.810 1277 L N 5.199 126.434 121.223 0.020 0.000 2.079 1277 L HA -0.178 4.163 4.340 0.002 0.000 0.210 1277 L C 1.888 178.748 176.870 -0.017 0.000 1.081 1277 L CA 1.779 56.612 54.840 -0.012 0.000 0.752 1277 L CB -1.252 40.789 42.059 -0.029 0.000 0.896 1277 L HN 0.311 nan 8.230 nan 0.000 0.433 1278 I N -1.310 119.258 120.570 -0.003 0.000 2.423 1278 I HA -0.240 3.931 4.170 0.002 0.000 0.254 1278 I C 2.209 178.326 176.117 0.001 0.000 1.151 1278 I CA 1.272 62.570 61.300 -0.003 0.000 1.421 1278 I CB -0.307 37.696 38.000 0.006 0.000 1.079 1278 I HN 0.103 nan 8.210 nan 0.000 0.431 1279 V N 0.664 120.589 119.914 0.018 0.000 2.358 1279 V HA -0.273 3.848 4.120 0.002 0.000 0.246 1279 V C 2.417 178.487 176.094 -0.041 0.000 1.047 1279 V CA 2.149 64.466 62.300 0.027 0.000 1.035 1279 V CB -0.506 31.379 31.823 0.104 0.000 0.658 1279 V HN 0.371 nan 8.190 nan 0.000 0.452 1280 I N 0.578 121.107 120.570 -0.069 0.000 2.179 1280 I HA -0.232 3.940 4.170 0.002 0.000 0.242 1280 I C 2.389 178.448 176.117 -0.097 0.000 1.088 1280 I CA 1.514 62.741 61.300 -0.120 0.000 1.357 1280 I CB -0.680 37.248 38.000 -0.121 0.000 1.051 1280 I HN 0.360 nan 8.210 nan 0.000 0.409 1281 N N 0.828 119.486 118.700 -0.070 0.000 2.104 1281 N HA -0.181 4.560 4.740 0.002 0.000 0.190 1281 N C 1.912 177.392 175.510 -0.049 0.000 1.024 1281 N CA 1.589 54.603 53.050 -0.060 0.000 0.853 1281 N CB -0.881 37.580 38.487 -0.044 0.000 1.008 1281 N HN 0.401 nan 8.380 nan 0.000 0.424 1282 C N 0.837 120.116 119.300 -0.035 0.000 2.429 1282 C HA -0.002 4.459 4.460 0.002 0.000 0.277 1282 C C 2.844 177.813 174.990 -0.034 0.000 1.262 1282 C CA 0.212 59.216 59.018 -0.023 0.000 1.733 1282 C CB -1.246 26.494 27.740 -0.001 0.000 2.010 1282 C HN 0.412 nan 8.230 nan 0.000 0.483 1283 L N 0.415 121.605 121.223 -0.055 0.000 2.056 1283 L HA -0.140 4.202 4.340 0.002 0.000 0.207 1283 L C 2.342 179.169 176.870 -0.072 0.000 1.078 1283 L CA 1.417 56.214 54.840 -0.072 0.000 0.749 1283 L CB -0.741 41.239 42.059 -0.130 0.000 0.901 1283 L HN 0.292 nan 8.230 nan 0.000 0.433 1284 D N 0.189 120.541 120.400 -0.081 0.000 2.104 1284 D HA -0.165 4.476 4.640 0.002 0.000 0.194 1284 D C 2.095 178.357 176.300 -0.064 0.000 0.994 1284 D CA 1.634 55.586 54.000 -0.082 0.000 0.830 1284 D CB -0.381 40.362 40.800 -0.095 0.000 0.959 1284 D HN 0.330 nan 8.370 nan 0.000 0.452 1285 G N 0.442 109.210 108.800 -0.053 0.000 2.418 1285 G HA2 -0.199 3.762 3.960 0.002 0.000 0.217 1285 G HA3 -0.199 3.762 3.960 0.002 0.000 0.217 1285 G C 1.814 176.692 174.900 -0.036 0.000 1.158 1285 G CA 0.458 45.534 45.100 -0.040 0.000 0.771 1285 G HN 0.267 nan 8.290 nan 0.000 0.545 1286 L N 0.659 121.860 121.223 -0.037 0.000 2.056 1286 L HA 0.020 4.362 4.340 0.002 0.000 0.207 1286 L C 3.401 180.244 176.870 -0.045 0.000 1.078 1286 L CA 0.891 55.708 54.840 -0.039 0.000 0.749 1286 L CB -0.422 41.612 42.059 -0.040 0.000 0.901 1286 L HN 0.280 nan 8.230 nan 0.000 0.433 1287 A N 0.219 123.010 122.820 -0.047 0.000 1.908 1287 A HA -0.278 4.044 4.320 0.002 0.000 0.218 1287 A C 2.426 179.985 177.584 -0.042 0.000 1.181 1287 A CA 2.188 54.198 52.037 -0.046 0.000 0.627 1287 A CB -0.461 18.509 19.000 -0.050 0.000 0.818 1287 A HN 0.350 nan 8.150 nan 0.000 0.445 1288 K N -1.264 119.109 120.400 -0.043 0.000 2.031 1288 K HA 0.194 4.515 4.320 0.002 0.000 0.205 1288 K C 1.043 177.624 176.600 -0.031 0.000 1.049 1288 K CA 0.947 57.210 56.287 -0.039 0.000 0.939 1288 K CB -0.435 32.040 32.500 -0.041 0.000 0.717 1288 K HN 0.862 nan 8.250 nan 0.000 0.438 1289 G N 0.462 109.244 108.800 -0.030 0.000 2.828 1289 G HA2 -0.213 3.748 3.960 0.002 0.000 0.463 1289 G HA3 -0.213 3.748 3.960 0.002 0.000 0.463 1289 G C -0.980 173.910 174.900 -0.018 0.000 1.394 1289 G CA -0.409 44.677 45.100 -0.023 0.000 0.862 1289 G HN 0.320 nan 8.290 nan 0.000 0.540 1297 G N 0.159 108.978 108.800 0.031 0.000 2.651 1297 G HA2 0.487 4.449 3.960 0.002 0.000 0.260 1297 G HA3 0.487 4.449 3.960 0.002 0.000 0.260 1297 G C 1.139 176.068 174.900 0.048 0.000 1.216 1297 G CA 0.283 45.410 45.100 0.045 0.000 0.913 1297 G HN 1.730 nan 8.290 nan 0.000 0.535 1298 G N -0.890 107.947 108.800 0.062 0.000 2.433 1298 G HA2 -0.259 3.702 3.960 0.002 0.000 0.216 1298 G HA3 -0.259 3.702 3.960 0.002 0.000 0.216 1298 G C 1.488 176.432 174.900 0.074 0.000 1.186 1298 G CA 1.370 46.505 45.100 0.058 0.000 0.779 1298 G HN 0.612 nan 8.290 nan 0.000 0.543 1299 Y N 1.966 122.263 120.300 -0.004 0.000 2.145 1299 Y HA -0.010 4.541 4.550 0.002 0.000 0.286 1299 Y C 2.961 178.858 175.900 -0.004 0.000 1.145 1299 Y CA 1.659 59.757 58.100 -0.004 0.000 1.148 1299 Y CB -0.318 38.139 38.460 -0.004 0.000 0.981 1299 Y HN 0.264 nan 8.280 nan 0.000 0.507 1300 A N 0.966 123.766 122.820 -0.034 0.000 1.892 1300 A HA -0.275 4.047 4.320 0.002 0.000 0.218 1300 A C 2.253 179.757 177.584 -0.133 0.000 1.188 1300 A CA 2.250 54.223 52.037 -0.107 0.000 0.631 1300 A CB -0.753 18.248 19.000 0.002 0.000 0.822 1300 A HN 0.596 nan 8.150 nan 0.000 0.447 1301 R N -0.873 119.582 120.500 -0.075 0.000 2.081 1301 R HA -0.069 4.273 4.340 0.002 0.000 0.235 1301 R C 2.034 178.280 176.300 -0.091 0.000 1.131 1301 R CA 1.354 57.416 56.100 -0.064 0.000 0.960 1301 R CB -0.630 29.652 30.300 -0.029 0.000 0.856 1301 R HN 0.395 nan 8.270 nan 0.000 0.436 1302 V N 0.575 120.418 119.914 -0.119 0.000 2.287 1302 V HA -0.235 3.887 4.120 0.002 0.000 0.248 1302 V C 2.325 178.312 176.094 -0.179 0.000 1.053 1302 V CA 1.739 63.960 62.300 -0.131 0.000 1.027 1302 V CB -0.341 31.415 31.823 -0.111 0.000 0.646 1302 V HN 0.137 nan 8.190 nan 0.000 0.447 1303 V N -0.180 119.555 119.914 -0.299 0.000 2.343 1303 V HA -0.347 3.775 4.120 0.002 0.000 0.247 1303 V C 2.438 178.446 176.094 -0.144 0.000 1.051 1303 V CA 2.396 64.539 62.300 -0.262 0.000 1.036 1303 V CB -0.738 30.851 31.823 -0.390 0.000 0.654 1303 V HN 0.665 nan 8.190 nan 0.000 0.451 1304 Q N 0.118 119.843 119.800 -0.125 0.000 2.096 1304 Q HA -0.317 4.025 4.340 0.002 0.000 0.204 1304 Q C 2.249 178.214 176.000 -0.059 0.000 0.982 1304 Q CA 2.367 58.123 55.803 -0.078 0.000 0.850 1304 Q CB -0.116 28.584 28.738 -0.064 0.000 0.901 1304 Q HN 0.692 nan 8.270 nan 0.000 0.422 1305 E N 0.682 120.847 120.200 -0.058 0.000 2.072 1305 E HA -0.168 4.183 4.350 0.002 0.000 0.191 1305 E C 1.724 178.306 176.600 -0.031 0.000 0.985 1305 E CA 1.683 58.060 56.400 -0.039 0.000 0.801 1305 E CB 0.009 29.688 29.700 -0.035 0.000 0.750 1305 E HN 0.317 nan 8.360 nan 0.000 0.452 1306 K N -0.066 120.308 120.400 -0.043 0.000 2.103 1306 K HA -0.134 4.188 4.320 0.002 0.000 0.207 1306 K C 2.149 178.745 176.600 -0.007 0.000 1.048 1306 K CA 1.236 57.507 56.287 -0.027 0.000 0.930 1306 K CB -0.251 32.221 32.500 -0.046 0.000 0.716 1306 K HN 0.224 nan 8.250 nan 0.000 0.444 1307 A N 1.605 124.411 122.820 -0.023 0.000 1.873 1307 A HA -0.182 4.140 4.320 0.002 0.000 0.215 1307 A C 2.124 179.694 177.584 -0.023 0.000 1.186 1307 A CA 1.353 53.377 52.037 -0.023 0.000 0.616 1307 A CB -0.485 18.491 19.000 -0.039 0.000 0.823 1307 A HN 0.229 nan 8.150 nan 0.000 0.442 1308 R N 0.069 120.556 120.500 -0.022 0.000 2.094 1308 R HA -0.197 4.144 4.340 0.002 0.000 0.239 1308 R C 2.106 178.412 176.300 0.010 0.000 1.137 1308 R CA 2.095 58.186 56.100 -0.014 0.000 0.943 1308 R CB -0.330 29.961 30.300 -0.015 0.000 0.850 1308 R HN 0.513 nan 8.270 nan 0.000 0.433 1309 K N -0.191 120.222 120.400 0.021 0.000 2.113 1309 K HA -0.109 4.212 4.320 0.002 0.000 0.208 1309 K C 2.215 178.873 176.600 0.097 0.000 1.047 1309 K CA 1.907 58.225 56.287 0.051 0.000 0.928 1309 K CB -0.040 32.481 32.500 0.036 0.000 0.716 1309 K HN 0.155 nan 8.250 nan 0.000 0.446 1310 S N 0.900 116.647 115.700 0.078 0.000 2.355 1310 S HA -0.062 4.409 4.470 0.002 0.000 0.222 1310 S C 1.899 176.546 174.600 0.078 0.000 1.031 1310 S CA 0.797 59.064 58.200 0.112 0.000 0.993 1310 S CB -0.102 63.121 63.200 0.038 0.000 0.859 1310 S HN 0.157 nan 8.310 nan 0.000 0.453 1311 I N 1.980 122.548 120.570 -0.003 0.000 2.163 1311 I HA -0.187 3.984 4.170 0.002 0.000 0.243 1311 I C 2.620 178.758 176.117 0.036 0.000 1.085 1311 I CA 1.460 62.747 61.300 -0.022 0.000 1.347 1311 I CB -1.319 36.648 38.000 -0.055 0.000 1.044 1311 I HN 0.460 nan 8.210 nan 0.000 0.408 1312 E N 0.826 121.063 120.200 0.061 0.000 2.038 1312 E HA -0.299 4.052 4.350 0.002 0.000 0.195 1312 E C 2.392 179.064 176.600 0.120 0.000 1.000 1312 E CA 1.600 58.045 56.400 0.074 0.000 0.803 1312 E CB -0.354 29.392 29.700 0.077 0.000 0.750 1312 E HN 0.354 nan 8.360 nan 0.000 0.448 1313 F N 1.322 121.298 119.950 0.043 0.000 2.043 1313 F HA -0.287 4.241 4.527 0.002 0.000 0.297 1313 F C 2.065 177.919 175.800 0.090 0.000 1.121 1313 F CA 1.939 59.982 58.000 0.071 0.000 1.199 1313 F CB -0.340 38.723 39.000 0.105 0.000 0.968 1313 F HN 0.018 nan 8.300 nan 0.000 0.478 1314 L N 0.212 121.472 121.223 0.061 0.000 1.990 1314 L HA -0.269 4.072 4.340 0.002 0.000 0.213 1314 L C 2.478 179.419 176.870 0.119 0.000 1.072 1314 L CA 2.077 56.947 54.840 0.049 0.000 0.755 1314 L CB -1.008 41.133 42.059 0.135 0.000 0.889 1314 L HN 0.245 nan 8.230 nan 0.000 0.432 1315 E N -0.548 119.693 120.200 0.069 0.000 2.118 1315 E HA -0.292 4.059 4.350 0.002 0.000 0.195 1315 E C 2.211 178.836 176.600 0.042 0.000 0.992 1315 E CA 1.198 57.634 56.400 0.060 0.000 0.804 1315 E CB -0.152 29.553 29.700 0.009 0.000 0.741 1315 E HN 0.436 nan 8.360 nan 0.000 0.458 1316 Q N 0.822 120.613 119.800 -0.016 0.000 2.046 1316 Q HA -0.187 4.154 4.340 0.002 0.000 0.200 1316 Q C 2.104 178.053 176.000 -0.086 0.000 0.975 1316 Q CA 1.179 56.958 55.803 -0.041 0.000 0.836 1316 Q CB 0.115 28.828 28.738 -0.041 0.000 0.896 1316 Q HN 0.101 nan 8.270 nan 0.000 0.428 1317 R N -0.225 120.146 120.500 -0.214 0.000 2.073 1317 R HA -0.093 4.248 4.340 0.002 0.000 0.234 1317 R C 2.277 178.464 176.300 -0.188 0.000 1.134 1317 R CA 1.098 57.029 56.100 -0.281 0.000 0.952 1317 R CB -1.231 28.749 30.300 -0.534 0.000 0.850 1317 R HN 0.300 nan 8.270 nan 0.000 0.433 1318 F N 1.425 121.305 119.950 -0.116 0.000 2.134 1318 F HA -0.138 4.390 4.527 0.002 0.000 0.299 1318 F C 2.597 178.372 175.800 -0.042 0.000 1.097 1318 F CA 1.536 59.499 58.000 -0.061 0.000 1.264 1318 F CB -0.346 38.625 39.000 -0.048 0.000 1.001 1318 F HN 0.193 nan 8.300 nan 0.000 0.479 1319 E N 0.176 120.458 120.200 0.136 0.000 2.153 1319 E HA -0.218 4.134 4.350 0.002 0.000 0.194 1319 E C 2.060 178.683 176.600 0.038 0.000 0.988 1319 E CA 1.422 57.867 56.400 0.074 0.000 0.811 1319 E CB -0.154 29.574 29.700 0.046 0.000 0.746 1319 E HN 0.372 nan 8.360 nan 0.000 0.466 1320 S N -0.192 115.513 115.700 0.008 0.000 2.607 1320 S HA 0.018 4.489 4.470 0.002 0.000 0.224 1320 S C 0.646 175.237 174.600 -0.015 0.000 0.969 1320 S CA -0.026 58.168 58.200 -0.011 0.000 0.927 1320 S CB 0.125 63.306 63.200 -0.032 0.000 0.772 1320 S HN 0.218 nan 8.310 nan 0.000 0.533 1321 R N 1.252 121.749 120.500 -0.005 0.000 3.532 1321 R HA -0.110 4.231 4.340 0.002 0.000 0.284 1321 R C -0.799 175.473 176.300 -0.046 0.000 1.140 1321 R CA 0.854 56.952 56.100 -0.003 0.000 0.768 1321 R CB -2.891 27.418 30.300 0.016 0.000 1.252 1321 R HN 0.696 nan 8.270 nan 0.000 0.454 1322 D N 0.767 121.102 120.400 -0.108 0.000 2.412 1322 D HA 0.014 4.655 4.640 0.002 0.000 0.257 1322 D C 1.172 177.407 176.300 -0.107 0.000 1.217 1322 D CA 0.974 54.900 54.000 -0.123 0.000 0.897 1322 D CB 0.703 41.389 40.800 -0.189 0.000 1.132 1322 D HN 0.335 nan 8.370 nan 0.000 0.493 1323 S N 2.184 117.850 115.700 -0.056 0.000 2.442 1323 S HA -0.152 4.319 4.470 0.002 0.000 0.236 1323 S C 1.646 176.233 174.600 -0.023 0.000 1.007 1323 S CA 0.367 58.550 58.200 -0.028 0.000 0.965 1323 S CB -0.152 63.041 63.200 -0.012 0.000 0.773 1323 S HN 0.583 nan 8.310 nan 0.000 0.504 1324 C N 1.070 120.345 119.300 -0.042 0.000 2.780 1324 C HA 0.612 5.074 4.460 0.002 0.000 0.287 1324 C C 0.020 174.990 174.990 -0.033 0.000 1.288 1324 C CA -0.758 58.247 59.018 -0.022 0.000 1.713 1324 C CB -1.540 26.193 27.740 -0.012 0.000 1.955 1324 C HN 0.583 nan 8.230 nan 0.000 0.613 1325 L N 1.701 122.854 121.223 -0.118 0.000 2.356 1325 L HA 0.637 4.979 4.340 0.002 0.000 0.277 1325 L C -0.480 176.262 176.870 -0.213 0.000 0.996 1325 L CA -0.204 54.511 54.840 -0.208 0.000 0.822 1325 L CB 0.574 42.357 42.059 -0.460 0.000 1.256 1325 L HN 0.149 nan 8.230 nan 0.000 0.413 1326 R N 3.247 123.746 120.500 -0.002 0.000 2.808 1326 R HA 0.931 5.272 4.340 0.002 0.000 0.272 1326 R C -1.369 175.146 176.300 0.358 0.000 0.995 1326 R CA -0.969 55.250 56.100 0.197 0.000 0.917 1326 R CB 2.054 32.471 30.300 0.196 0.000 1.217 1326 R HN 0.732 nan 8.270 nan 0.000 0.471 1327 A N 1.693 124.756 122.820 0.405 0.000 2.350 1327 A HA 0.691 5.013 4.320 0.002 0.000 0.324 1327 A C -1.503 176.156 177.584 0.126 0.000 1.118 1327 A CA -0.580 51.601 52.037 0.240 0.000 0.783 1327 A CB 1.286 20.363 19.000 0.127 0.000 1.236 1327 A HN 0.502 nan 8.150 nan 0.000 0.457 1328 L N 2.005 123.275 121.223 0.077 0.000 2.333 1328 L HA 0.569 4.910 4.340 0.002 0.000 0.280 1328 L C 0.806 177.659 176.870 -0.029 0.000 1.004 1328 L CA 0.083 54.923 54.840 0.000 0.000 0.820 1328 L CB 1.923 43.969 42.059 -0.021 0.000 1.247 1328 L HN 0.922 nan 8.230 nan 0.000 0.416 1329 T N 0.549 115.070 114.554 -0.055 0.000 2.802 1329 T HA 0.118 4.469 4.350 0.002 0.000 0.305 1329 T C 1.214 175.877 174.700 -0.061 0.000 1.053 1329 T CA 0.067 62.137 62.100 -0.051 0.000 1.058 1329 T CB 0.887 69.728 68.868 -0.046 0.000 0.988 1329 T HN 0.625 nan 8.240 nan 0.000 0.539 1330 S N 1.277 116.953 115.700 -0.039 0.000 2.400 1330 S HA -0.102 4.369 4.470 0.002 0.000 0.232 1330 S C 1.897 176.475 174.600 -0.036 0.000 1.025 1330 S CA 1.065 59.247 58.200 -0.030 0.000 0.993 1330 S CB -0.331 62.859 63.200 -0.018 0.000 0.808 1330 S HN 0.740 nan 8.310 nan 0.000 0.478 1331 R N 0.785 121.261 120.500 -0.041 0.000 2.313 1331 R HA 0.334 4.675 4.340 0.002 0.000 0.199 1331 R C 1.397 177.664 176.300 -0.056 0.000 0.958 1331 R CA 0.412 56.490 56.100 -0.036 0.000 1.047 1331 R CB -1.015 29.269 30.300 -0.026 0.000 0.955 1331 R HN 0.347 nan 8.270 nan 0.000 0.481 1332 G N 0.333 109.062 108.800 -0.119 0.000 2.132 1332 G HA2 -0.259 3.702 3.960 0.002 0.000 0.234 1332 G HA3 -0.259 3.702 3.960 0.002 0.000 0.234 1332 G C -0.790 173.966 174.900 -0.239 0.000 0.989 1332 G CA -0.302 44.650 45.100 -0.247 0.000 0.676 1332 G HN 0.332 nan 8.290 nan 0.000 0.522 1333 N N 1.559 120.178 118.700 -0.135 0.000 2.422 1333 N HA 0.336 5.077 4.740 0.002 0.000 0.264 1333 N C 0.108 175.575 175.510 -0.072 0.000 1.063 1333 N CA -0.005 52.998 53.050 -0.078 0.000 0.959 1333 N CB 0.982 39.448 38.487 -0.035 0.000 1.087 1333 N HN 0.536 nan 8.380 nan 0.000 0.483 1334 E N 1.775 121.956 120.200 -0.032 0.000 2.344 1334 E HA 0.188 4.540 4.350 0.002 0.000 0.270 1334 E C -0.216 176.420 176.600 0.061 0.000 1.021 1334 E CA -0.029 56.396 56.400 0.041 0.000 0.887 1334 E CB 0.977 30.740 29.700 0.105 0.000 0.997 1334 E HN 0.327 nan 8.360 nan 0.000 0.429 1335 L N 2.760 124.033 121.223 0.084 0.000 2.317 1335 L HA 0.241 4.583 4.340 0.002 0.000 0.281 1335 L C 0.976 177.963 176.870 0.194 0.000 1.024 1335 L CA -0.303 54.587 54.840 0.083 0.000 0.810 1335 L CB 1.399 43.461 42.059 0.005 0.000 1.240 1335 L HN 0.607 nan 8.230 nan 0.000 0.427 1336 E N 0.489 120.795 120.200 0.177 0.000 2.489 1336 E HA 0.076 4.427 4.350 0.002 0.000 0.204 1336 E C -0.017 176.759 176.600 0.293 0.000 1.006 1336 E CA 0.007 56.562 56.400 0.259 0.000 0.936 1336 E CB 1.210 31.001 29.700 0.152 0.000 1.002 1336 E HN 0.435 nan 8.360 nan 0.000 0.488 1337 S N 0.787 116.546 115.700 0.098 0.000 2.536 1337 S HA 0.429 4.900 4.470 0.002 0.000 0.287 1337 S C -0.131 174.303 174.600 -0.276 0.000 1.101 1337 S CA -0.809 57.371 58.200 -0.033 0.000 0.950 1337 S CB 0.984 64.186 63.200 0.005 0.000 1.056 1337 S HN 0.310 nan 8.310 nan 0.000 0.481 1338 I N 2.107 122.418 120.570 -0.430 0.000 3.833 1338 I HA 0.535 4.706 4.170 0.002 0.000 0.328 1338 I C 1.272 177.277 176.117 -0.186 0.000 1.554 1338 I CA -0.519 60.539 61.300 -0.402 0.000 1.116 1338 I CB 0.178 37.766 38.000 -0.687 0.000 1.182 1338 I HN 0.534 nan 8.210 nan 0.000 0.459 1339 A N 1.649 124.421 122.820 -0.080 0.000 1.908 1339 A HA -0.031 4.291 4.320 0.002 0.000 0.218 1339 A C 0.797 178.416 177.584 0.059 0.000 1.181 1339 A CA 1.497 53.534 52.037 0.001 0.000 0.627 1339 A CB -0.327 18.701 19.000 0.047 0.000 0.818 1339 A HN 0.609 nan 8.150 nan 0.000 0.445 1340 F N 0.028 119.933 119.950 -0.076 0.000 2.659 1340 F HA 0.502 5.031 4.527 0.002 0.000 0.342 1340 F C -0.154 175.605 175.800 -0.068 0.000 1.168 1340 F CA -0.900 57.064 58.000 -0.061 0.000 1.003 1340 F CB 1.179 40.152 39.000 -0.043 0.000 1.267 1340 F HN -0.010 nan 8.300 nan 0.000 0.463 1341 R N 2.846 123.233 120.500 -0.189 0.000 2.486 1341 R HA 0.370 4.712 4.340 0.002 0.000 0.286 1341 R C -0.280 175.986 176.300 -0.056 0.000 0.999 1341 R CA -0.961 55.080 56.100 -0.099 0.000 0.993 1341 R CB 1.828 32.035 30.300 -0.154 0.000 1.084 1341 R HN 0.531 nan 8.270 nan 0.000 0.487 1342 S N 1.790 117.498 115.700 0.014 0.000 2.465 1342 S HA 0.013 4.485 4.470 0.002 0.000 0.280 1342 S C -0.266 174.319 174.600 -0.025 0.000 1.232 1342 S CA -0.342 57.874 58.200 0.026 0.000 1.066 1342 S CB 0.174 63.392 63.200 0.030 0.000 0.929 1342 S HN 0.382 nan 8.310 nan 0.000 0.494 1343 E N 3.487 123.669 120.200 -0.030 0.000 2.277 1343 E HA 0.206 4.558 4.350 0.002 0.000 0.274 1343 E C -0.533 176.051 176.600 -0.027 0.000 1.022 1343 E CA -0.890 55.481 56.400 -0.049 0.000 0.853 1343 E CB 0.586 30.244 29.700 -0.071 0.000 1.086 1343 E HN 0.605 nan 8.360 nan 0.000 0.397 1344 D N 1.967 122.349 120.400 -0.030 0.000 2.443 1344 D HA -0.026 4.616 4.640 0.002 0.000 0.239 1344 D C 1.419 177.710 176.300 -0.016 0.000 1.136 1344 D CA 0.185 54.173 54.000 -0.020 0.000 0.879 1344 D CB 0.849 41.637 40.800 -0.021 0.000 1.195 1344 D HN 0.403 nan 8.370 nan 0.000 0.443 1345 I N -0.073 120.491 120.570 -0.010 0.000 2.163 1345 I HA -0.225 3.946 4.170 0.002 0.000 0.243 1345 I C 1.519 177.631 176.117 -0.009 0.000 1.085 1345 I CA 1.288 62.584 61.300 -0.007 0.000 1.347 1345 I CB -0.182 37.816 38.000 -0.004 0.000 1.044 1345 I HN 0.303 nan 8.210 nan 0.000 0.408 1346 T N -0.705 113.844 114.554 -0.009 0.000 2.883 1346 T HA 0.550 4.901 4.350 0.002 0.000 0.296 1346 T C -0.151 174.542 174.700 -0.010 0.000 1.117 1346 T CA -0.293 61.801 62.100 -0.009 0.000 1.006 1346 T CB 1.629 70.494 68.868 -0.006 0.000 1.191 1346 T HN 0.302 nan 8.240 nan 0.000 0.508 1347 G N 1.909 110.703 108.800 -0.010 0.000 2.321 1347 G HA2 0.335 4.297 3.960 0.002 0.000 0.237 1347 G HA3 0.335 4.297 3.960 0.002 0.000 0.237 1347 G C -0.139 174.758 174.900 -0.005 0.000 1.282 1347 G CA 0.095 45.189 45.100 -0.010 0.000 0.886 1347 G HN 0.760 nan 8.290 nan 0.000 0.528 1352 N N 0.477 119.189 118.700 0.020 0.000 2.234 1352 N HA 0.053 4.794 4.740 0.002 0.000 0.227 1352 N C 0.453 175.976 175.510 0.023 0.000 1.151 1352 N CA -0.121 52.941 53.050 0.021 0.000 0.865 1352 N CB 0.733 39.235 38.487 0.024 0.000 1.066 1352 N HN 0.149 nan 8.380 nan 0.000 0.515 1353 D N 1.700 122.113 120.400 0.021 0.000 2.133 1353 D HA -0.180 4.462 4.640 0.002 0.000 0.192 1353 D C 1.181 177.493 176.300 0.020 0.000 1.001 1353 D CA 1.346 55.358 54.000 0.021 0.000 0.844 1353 D CB 0.028 40.838 40.800 0.017 0.000 0.944 1353 D HN 0.237 nan 8.370 nan 0.000 0.447 1354 D N -0.050 120.360 120.400 0.017 0.000 2.123 1354 D HA -0.101 4.541 4.640 0.002 0.000 0.196 1354 D C 2.349 178.659 176.300 0.017 0.000 0.992 1354 D CA 0.480 54.489 54.000 0.015 0.000 0.833 1354 D CB -0.248 40.559 40.800 0.011 0.000 0.954 1354 D HN 0.262 nan 8.370 nan 0.000 0.455 1355 L N 0.307 121.541 121.223 0.018 0.000 2.131 1355 L HA -0.021 4.320 4.340 0.002 0.000 0.206 1355 L C 2.506 179.393 176.870 0.029 0.000 1.087 1355 L CA 0.342 55.193 54.840 0.019 0.000 0.767 1355 L CB -0.102 41.966 42.059 0.015 0.000 0.917 1355 L HN -0.024 nan 8.230 nan 0.000 0.441 1356 I N -0.246 120.344 120.570 0.033 0.000 2.179 1356 I HA -0.324 3.848 4.170 0.002 0.000 0.242 1356 I C 2.381 178.525 176.117 0.044 0.000 1.088 1356 I CA 1.426 62.751 61.300 0.042 0.000 1.357 1356 I CB -0.279 37.746 38.000 0.041 0.000 1.051 1356 I HN 0.196 nan 8.210 nan 0.000 0.409 1357 L N -0.053 121.191 121.223 0.035 0.000 2.042 1357 L HA -0.223 4.119 4.340 0.002 0.000 0.210 1357 L C 2.714 179.611 176.870 0.044 0.000 1.076 1357 L CA 1.297 56.159 54.840 0.036 0.000 0.749 1357 L CB -0.678 41.397 42.059 0.025 0.000 0.893 1357 L HN 0.176 nan 8.230 nan 0.000 0.432 1358 S N -0.936 114.786 115.700 0.037 0.000 2.370 1358 S HA -0.271 4.201 4.470 0.002 0.000 0.226 1358 S C 2.189 176.826 174.600 0.061 0.000 1.033 1358 S CA 1.477 59.700 58.200 0.038 0.000 1.011 1358 S CB -0.667 62.546 63.200 0.022 0.000 0.852 1358 S HN 0.559 nan 8.310 nan 0.000 0.457 1359 C N 1.254 120.593 119.300 0.065 0.000 2.367 1359 C HA -0.208 4.254 4.460 0.002 0.000 0.276 1359 C C 2.974 178.088 174.990 0.207 0.000 1.195 1359 C CA 1.167 60.251 59.018 0.111 0.000 1.756 1359 C CB -1.627 26.175 27.740 0.103 0.000 2.046 1359 C HN 0.723 nan 8.230 nan 0.000 0.453 1360 C N 0.533 119.925 119.300 0.154 0.000 2.398 1360 C HA -0.141 4.321 4.460 0.002 0.000 0.276 1360 C C 2.515 177.605 174.990 0.167 0.000 1.222 1360 C CA 1.420 60.535 59.018 0.162 0.000 1.746 1360 C CB -1.680 26.111 27.740 0.086 0.000 2.039 1360 C HN 0.678 nan 8.230 nan 0.000 0.470 1361 L N -0.272 121.014 121.223 0.106 0.000 2.275 1361 L HA -0.147 4.194 4.340 0.002 0.000 0.215 1361 L C 2.721 179.607 176.870 0.027 0.000 1.119 1361 L CA 1.179 56.056 54.840 0.063 0.000 0.790 1361 L CB -0.955 41.129 42.059 0.040 0.000 0.919 1361 L HN 0.577 nan 8.230 nan 0.000 0.443 1362 H N -0.009 119.006 119.070 -0.093 0.000 2.457 1362 H HA -0.208 4.349 4.556 0.003 0.000 0.297 1362 H C 0.975 176.026 175.328 -0.461 0.000 1.092 1362 H CA 1.656 57.532 56.048 -0.287 0.000 1.309 1362 H CB 0.201 29.724 29.762 -0.397 0.000 1.382 1362 H HN 0.373 nan 8.280 nan 0.000 0.535 1363 Y N -0.667 119.557 120.300 -0.127 0.000 2.607 1363 Y HA 0.180 4.731 4.550 0.002 0.000 0.266 1363 Y C 0.576 176.423 175.900 -0.089 0.000 1.178 1363 Y CA -0.430 57.529 58.100 -0.235 0.000 1.226 1363 Y CB 0.267 38.525 38.460 -0.336 0.000 1.144 1363 Y HN 0.097 nan 8.280 nan 0.000 0.528 1364 C N 2.539 121.845 119.300 0.010 0.000 2.146 1364 C HA 0.280 4.742 4.460 0.002 0.000 0.338 1364 C C 0.514 175.494 174.990 -0.016 0.000 1.074 1364 C CA -1.140 57.895 59.018 0.029 0.000 1.527 1364 C CB -0.788 26.979 27.740 0.045 0.000 1.915 1364 C HN 0.183 nan 8.230 nan 0.000 0.453 1365 K N 2.277 122.673 120.400 -0.006 0.000 2.997 1365 K HA 0.141 4.462 4.320 0.002 0.000 0.249 1365 K C -0.010 176.601 176.600 0.019 0.000 1.284 1365 K CA 0.128 56.396 56.287 -0.031 0.000 1.245 1365 K CB -0.160 32.317 32.500 -0.038 0.000 1.670 1365 K HN 0.693 nan 8.250 nan 0.000 0.385 1366 D N 1.633 122.066 120.400 0.055 0.000 2.350 1366 D HA 0.148 4.790 4.640 0.002 0.000 0.249 1366 D C 0.021 176.398 176.300 0.129 0.000 1.119 1366 D CA 0.262 54.343 54.000 0.135 0.000 0.886 1366 D CB 1.359 42.291 40.800 0.219 0.000 1.195 1366 D HN -0.003 nan 8.370 nan 0.000 0.437 1367 K N 0.423 120.929 120.400 0.177 0.000 2.464 1367 K HA 0.462 4.783 4.320 0.002 0.000 0.253 1367 K C 0.418 177.157 176.600 0.232 0.000 0.933 1367 K CA -0.822 55.546 56.287 0.134 0.000 0.801 1367 K CB 2.334 34.865 32.500 0.052 0.000 1.271 1367 K HN 0.304 nan 8.250 nan 0.000 0.430 1368 A N 2.663 125.590 122.820 0.177 0.000 1.908 1368 A HA -0.218 4.104 4.320 0.002 0.000 0.218 1368 A C 1.567 179.268 177.584 0.195 0.000 1.181 1368 A CA 1.584 53.745 52.037 0.208 0.000 0.627 1368 A CB -0.418 18.643 19.000 0.101 0.000 0.818 1368 A HN 0.792 nan 8.150 nan 0.000 0.445 1369 K N 0.181 120.635 120.400 0.090 0.000 2.144 1369 K HA -0.223 4.098 4.320 0.002 0.000 0.209 1369 K C 1.000 177.574 176.600 -0.043 0.000 1.047 1369 K CA 1.601 57.905 56.287 0.028 0.000 0.927 1369 K CB -0.604 31.898 32.500 0.004 0.000 0.716 1369 K HN 0.626 nan 8.250 nan 0.000 0.454 1370 D N 0.055 120.357 120.400 -0.164 0.000 2.371 1370 D HA -0.074 4.567 4.640 0.002 0.000 0.221 1370 D C 0.104 175.994 176.300 -0.684 0.000 0.986 1370 D CA 0.727 54.448 54.000 -0.465 0.000 0.899 1370 D CB -0.101 40.315 40.800 -0.640 0.000 0.902 1370 D HN 0.193 nan 8.370 nan 0.000 0.530 1371 F N 1.737 121.691 119.950 0.007 0.000 2.453 1371 F HA 0.262 4.790 4.527 0.001 0.000 0.358 1371 F C 0.419 176.222 175.800 0.005 0.000 1.129 1371 F CA -0.958 57.045 58.000 0.006 0.000 1.200 1371 F CB 0.250 39.253 39.000 0.005 0.000 1.431 1371 F HN -0.352 nan 8.300 nan 0.000 0.503 1381 R N 4.643 125.168 120.500 0.042 0.000 2.873 1381 R HA 0.751 5.092 4.340 0.002 0.000 0.264 1381 R C -1.335 175.006 176.300 0.069 0.000 1.026 1381 R CA -1.217 54.918 56.100 0.059 0.000 1.002 1381 R CB 1.765 32.087 30.300 0.037 0.000 1.174 1381 R HN 0.607 nan 8.270 nan 0.000 0.488 1382 L N 2.684 123.965 121.223 0.097 0.000 2.261 1382 L HA 0.286 4.628 4.340 0.002 0.000 0.289 1382 L C -0.998 175.913 176.870 0.069 0.000 1.059 1382 L CA -0.509 54.407 54.840 0.126 0.000 0.816 1382 L CB 0.670 42.823 42.059 0.158 0.000 1.191 1382 L HN 0.436 nan 8.230 nan 0.000 0.431 1383 L N 6.368 127.614 121.223 0.039 0.000 2.534 1383 L HA 0.248 4.589 4.340 0.002 0.000 0.271 1383 L C -0.302 176.607 176.870 0.063 0.000 1.178 1383 L CA 0.861 55.724 54.840 0.038 0.000 0.907 1383 L CB -0.342 41.726 42.059 0.015 0.000 1.164 1383 L HN 0.571 nan 8.230 nan 0.000 0.482 1384 R N 5.047 125.585 120.500 0.064 0.000 2.476 1384 R HA 0.279 4.621 4.340 0.002 0.000 0.305 1384 R C -0.219 176.137 176.300 0.092 0.000 0.965 1384 R CA -0.318 55.829 56.100 0.078 0.000 0.867 1384 R CB 1.355 31.691 30.300 0.060 0.000 1.176 1384 R HN 0.698 nan 8.270 nan 0.000 0.447 1385 E N 0.926 121.211 120.200 0.141 0.000 2.548 1385 E HA 0.099 4.450 4.350 0.002 0.000 0.206 1385 E C -0.029 176.704 176.600 0.222 0.000 1.005 1385 E CA -0.052 56.451 56.400 0.171 0.000 0.951 1385 E CB 1.488 31.311 29.700 0.204 0.000 1.035 1385 E HN 0.063 nan 8.360 nan 0.000 0.470 1386 V N 1.101 121.126 119.914 0.185 0.000 2.628 1386 V HA 0.421 4.542 4.120 0.002 0.000 0.306 1386 V C -1.004 175.111 176.094 0.035 0.000 1.045 1386 V CA -0.712 61.681 62.300 0.156 0.000 0.905 1386 V CB 1.950 33.884 31.823 0.186 0.000 0.997 1386 V HN -0.159 nan 8.190 nan 0.000 0.436 1387 V N 6.811 126.697 119.914 -0.047 0.000 2.577 1387 V HA 0.432 4.553 4.120 0.002 0.000 0.303 1387 V C -0.502 175.500 176.094 -0.153 0.000 1.042 1387 V CA -0.746 61.480 62.300 -0.124 0.000 0.872 1387 V CB 1.623 33.301 31.823 -0.242 0.000 0.998 1387 V HN 0.809 nan 8.190 nan 0.000 0.423 1388 L N 6.227 127.388 121.223 -0.103 0.000 2.360 1388 L HA 0.473 4.815 4.340 0.002 0.000 0.276 1388 L C -0.512 176.278 176.870 -0.134 0.000 1.121 1388 L CA 0.415 55.200 54.840 -0.090 0.000 0.845 1388 L CB 0.477 42.511 42.059 -0.042 0.000 1.143 1388 L HN 0.557 nan 8.230 nan 0.000 0.452 1389 L N 5.765 126.895 121.223 -0.155 0.000 2.262 1389 L HA 0.585 4.926 4.340 0.002 0.000 0.288 1389 L C 0.108 176.922 176.870 -0.094 0.000 1.035 1389 L CA -0.172 54.568 54.840 -0.166 0.000 0.820 1389 L CB 1.213 43.126 42.059 -0.243 0.000 1.204 1389 L HN 0.708 nan 8.230 nan 0.000 0.424 1390 T N -0.101 114.413 114.554 -0.066 0.000 2.942 1390 T HA 0.191 4.542 4.350 0.002 0.000 0.327 1390 T C -0.260 174.436 174.700 -0.007 0.000 1.360 1390 T CA -0.526 61.561 62.100 -0.022 0.000 1.055 1390 T CB 1.611 70.475 68.868 -0.008 0.000 1.261 1390 T HN 0.576 nan 8.240 nan 0.000 0.485 1391 D N 1.087 121.505 120.400 0.030 0.000 2.354 1391 D HA 0.048 4.690 4.640 0.002 0.000 0.209 1391 D C 0.240 176.558 176.300 0.031 0.000 1.015 1391 D CA 0.112 54.136 54.000 0.041 0.000 0.867 1391 D CB 0.351 41.205 40.800 0.089 0.000 0.933 1391 D HN 0.544 nan 8.370 nan 0.000 0.520 1392 D N 1.620 122.036 120.400 0.027 0.000 2.358 1392 D HA -0.013 4.629 4.640 0.002 0.000 0.258 1392 D C 1.325 177.634 176.300 0.013 0.000 1.223 1392 D CA -0.133 53.880 54.000 0.022 0.000 0.886 1392 D CB 0.849 41.663 40.800 0.023 0.000 1.120 1392 D HN -0.075 nan 8.370 nan 0.000 0.482 1393 R N 3.535 124.043 120.500 0.012 0.000 2.081 1393 R HA -0.127 4.214 4.340 0.002 0.000 0.235 1393 R C 1.462 177.766 176.300 0.006 0.000 1.131 1393 R CA 0.872 56.977 56.100 0.008 0.000 0.960 1393 R CB -0.219 30.086 30.300 0.007 0.000 0.856 1393 R HN 0.569 nan 8.270 nan 0.000 0.436 1394 N N 1.143 119.848 118.700 0.008 0.000 2.106 1394 N HA -0.144 4.597 4.740 0.002 0.000 0.188 1394 N C 1.914 177.429 175.510 0.007 0.000 1.029 1394 N CA 0.721 53.775 53.050 0.007 0.000 0.848 1394 N CB -0.387 38.105 38.487 0.008 0.000 1.007 1394 N HN 0.058 nan 8.380 nan 0.000 0.423 1395 L N 2.375 123.603 121.223 0.009 0.000 2.013 1395 L HA -0.185 4.157 4.340 0.002 0.000 0.212 1395 L C 2.517 179.390 176.870 0.005 0.000 1.073 1395 L CA 1.648 56.493 54.840 0.009 0.000 0.753 1395 L CB -0.737 41.329 42.059 0.013 0.000 0.890 1395 L HN 0.109 nan 8.230 nan 0.000 0.432 1396 R N -0.942 119.559 120.500 0.002 0.000 2.112 1396 R HA -0.199 4.142 4.340 0.002 0.000 0.242 1396 R C 2.071 178.370 176.300 -0.002 0.000 1.137 1396 R CA 2.561 58.659 56.100 -0.003 0.000 0.944 1396 R CB -0.613 29.684 30.300 -0.005 0.000 0.857 1396 R HN 0.360 nan 8.270 nan 0.000 0.435 1397 V N 1.468 121.382 119.914 -0.000 0.000 2.252 1397 V HA -0.311 3.810 4.120 0.002 0.000 0.249 1397 V C 2.398 178.493 176.094 0.002 0.000 1.056 1397 V CA 2.369 64.669 62.300 0.000 0.000 1.022 1397 V CB -0.553 31.270 31.823 0.001 0.000 0.641 1397 V HN 0.433 nan 8.190 nan 0.000 0.445 1398 K N 0.041 120.443 120.400 0.003 0.000 2.032 1398 K HA -0.187 4.134 4.320 0.002 0.000 0.209 1398 K C 2.348 178.951 176.600 0.005 0.000 1.048 1398 K CA 1.583 57.873 56.287 0.005 0.000 0.927 1398 K CB -0.521 31.983 32.500 0.007 0.000 0.712 1398 K HN 0.486 nan 8.250 nan 0.000 0.441 1399 A N 1.608 124.431 122.820 0.005 0.000 1.865 1399 A HA -0.178 4.144 4.320 0.002 0.000 0.217 1399 A C 2.176 179.762 177.584 0.003 0.000 1.191 1399 A CA 1.456 53.496 52.037 0.005 0.000 0.623 1399 A CB -0.778 18.221 19.000 0.000 0.000 0.826 1399 A HN 0.178 nan 8.150 nan 0.000 0.444 1400 L N -0.157 121.066 121.223 -0.000 0.000 2.046 1400 L HA -0.158 4.183 4.340 0.002 0.000 0.208 1400 L C 2.897 179.767 176.870 0.001 0.000 1.077 1400 L CA 1.818 56.657 54.840 -0.001 0.000 0.747 1400 L CB -0.919 41.137 42.059 -0.004 0.000 0.896 1400 L HN 0.667 nan 8.230 nan 0.000 0.432 1401 T N -3.111 111.444 114.554 0.002 0.000 3.072 1401 T HA -0.116 4.235 4.350 0.002 0.000 0.266 1401 T C 1.690 176.392 174.700 0.003 0.000 1.127 1401 T CA 0.579 62.680 62.100 0.002 0.000 1.107 1401 T CB -0.200 68.668 68.868 0.001 0.000 0.910 1401 T HN 0.283 nan 8.240 nan 0.000 0.513 1402 R N 0.830 121.333 120.500 0.006 0.000 2.393 1402 R HA 0.293 4.634 4.340 0.002 0.000 0.244 1402 R C 0.068 176.376 176.300 0.013 0.000 0.920 1402 R CA -0.202 55.903 56.100 0.008 0.000 1.076 1402 R CB 0.092 30.398 30.300 0.011 0.000 1.119 1402 R HN 0.182 nan 8.270 nan 0.000 0.524 1403 N N 0.092 118.799 118.700 0.012 0.000 2.754 1403 N HA -0.137 4.604 4.740 0.002 0.000 0.248 1403 N C -1.328 174.196 175.510 0.024 0.000 1.093 1403 N CA 0.758 53.819 53.050 0.018 0.000 0.699 1403 N CB -1.119 37.383 38.487 0.024 0.000 1.016 1403 N HN -0.026 nan 8.380 nan 0.000 0.552 1404 V N 1.079 121.003 119.914 0.018 0.000 2.328 1404 V HA 0.346 4.468 4.120 0.002 0.000 0.278 1404 V C -1.826 174.268 176.094 -0.000 0.000 1.021 1404 V CA -1.459 60.852 62.300 0.018 0.000 0.838 1404 V CB 1.768 33.604 31.823 0.021 0.000 0.999 1404 V HN -0.055 nan 8.190 nan 0.000 0.447 1405 P HA 0.151 nan 4.420 nan 0.000 0.267 1405 P C -0.810 176.463 177.300 -0.045 0.000 1.201 1405 P CA 0.198 63.279 63.100 -0.031 0.000 0.775 1405 P CB 0.566 32.241 31.700 -0.042 0.000 0.854 1406 V N 3.531 123.413 119.914 -0.053 0.000 2.888 1406 V HA 0.592 4.713 4.120 0.002 0.000 0.309 1406 V C -0.182 175.877 176.094 -0.058 0.000 1.114 1406 V CA -0.690 61.576 62.300 -0.057 0.000 0.940 1406 V CB 2.437 34.237 31.823 -0.038 0.000 1.021 1406 V HN 0.462 nan 8.190 nan 0.000 0.426 1407 R N 1.357 121.820 120.500 -0.062 0.000 2.740 1407 R HA 0.422 4.763 4.340 0.002 0.000 0.273 1407 R C -1.146 175.124 176.300 -0.050 0.000 0.998 1407 R CA -0.808 55.273 56.100 -0.032 0.000 0.900 1407 R CB 2.323 32.650 30.300 0.045 0.000 1.223 1407 R HN 1.082 nan 8.270 nan 0.000 0.466 1408 D N 0.084 120.459 120.400 -0.043 0.000 2.400 1408 D HA 0.030 4.672 4.640 0.002 0.000 0.238 1408 D C 1.191 177.426 176.300 -0.110 0.000 1.157 1408 D CA -0.366 53.586 54.000 -0.079 0.000 0.889 1408 D CB 0.801 41.562 40.800 -0.066 0.000 1.199 1408 D HN 0.458 nan 8.370 nan 0.000 0.436 1409 I N 1.408 121.828 120.570 -0.250 0.000 2.163 1409 I HA -0.151 4.021 4.170 0.002 0.000 0.243 1409 I C -0.771 175.239 176.117 -0.178 0.000 1.085 1409 I CA 0.870 62.009 61.300 -0.268 0.000 1.347 1409 I CB -1.220 36.525 38.000 -0.425 0.000 1.044 1409 I HN 0.440 nan 8.210 nan 0.000 0.408 1410 P HA -0.213 nan 4.420 nan 0.000 0.215 1410 P C 1.537 178.826 177.300 -0.019 0.000 1.157 1410 P CA 2.031 65.071 63.100 -0.100 0.000 0.874 1410 P CB -0.038 31.616 31.700 -0.077 0.000 0.790 1411 A N -1.433 121.381 122.820 -0.010 0.000 1.877 1411 A HA -0.209 4.112 4.320 0.002 0.000 0.216 1411 A C 2.163 179.788 177.584 0.068 0.000 1.186 1411 A CA 1.450 53.502 52.037 0.025 0.000 0.620 1411 A CB -1.843 17.165 19.000 0.013 0.000 0.822 1411 A HN 0.127 nan 8.150 nan 0.000 0.443 1412 F N -0.144 119.781 119.950 -0.041 0.000 2.102 1412 F HA -0.155 4.373 4.527 0.002 0.000 0.298 1412 F C 1.955 177.804 175.800 0.081 0.000 1.105 1412 F CA 1.775 59.773 58.000 -0.004 0.000 1.239 1412 F CB -0.214 38.717 39.000 -0.114 0.000 0.991 1412 F HN 0.224 nan 8.300 nan 0.000 0.474 1413 L N 0.065 121.381 121.223 0.154 0.000 2.012 1413 L HA -0.216 4.125 4.340 0.002 0.000 0.210 1413 L C 2.330 179.208 176.870 0.013 0.000 1.073 1413 L CA 2.489 57.384 54.840 0.092 0.000 0.748 1413 L CB -1.303 40.794 42.059 0.063 0.000 0.891 1413 L HN 0.170 nan 8.230 nan 0.000 0.431 1414 T N -1.436 113.125 114.554 0.013 0.000 2.635 1414 T HA -0.304 4.047 4.350 0.002 0.000 0.267 1414 T C 1.347 176.028 174.700 -0.031 0.000 1.040 1414 T CA 1.972 64.070 62.100 -0.005 0.000 1.156 1414 T CB -0.763 68.112 68.868 0.011 0.000 0.863 1414 T HN 0.663 nan 8.240 nan 0.000 0.430 1415 W N 2.086 123.257 121.300 -0.216 0.000 2.338 1415 W HA -0.109 4.552 4.660 0.002 0.000 0.304 1415 W C 2.519 178.871 176.519 -0.277 0.000 1.212 1415 W CA 1.194 58.376 57.345 -0.272 0.000 1.264 1415 W CB -0.560 28.659 29.460 -0.402 0.000 1.142 1415 W HN 0.245 nan 8.180 nan 0.000 0.512 1416 A N 0.224 122.841 122.820 -0.338 0.000 2.070 1416 A HA -0.135 4.187 4.320 0.002 0.000 0.220 1416 A C 0.913 178.327 177.584 -0.284 0.000 1.159 1416 A CA 1.678 53.504 52.037 -0.352 0.000 0.656 1416 A CB -0.555 18.433 19.000 -0.019 0.000 0.800 1416 A HN 0.526 nan 8.150 nan 0.000 0.453 1417 Q N 0.000 119.663 119.800 -0.228 0.000 2.315 1417 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 1417 Q CA 0.000 55.702 55.803 -0.169 0.000 1.022 1417 Q CB 0.000 28.608 28.738 -0.216 0.000 1.108 1417 Q HN 0.000 nan 8.270 nan 0.000 0.481