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 3al3_1_A DATA FIRST_RESID 1266 DATA SEQUENCE KQYIFQLSSL NPQERIDYCH LIEKLGGLVI EKQCFDPTCT HIVVGHPLRN DATA SEQUENCE EKYLASVAAG KWVLHRSYLE ACRTAGHFVQ EEDYEWGSSS ILDVLTGINV DATA SEQUENCE QQRRLALAAM RWRKKIQQRQ ESGIVEGAFS GWKVILHVDQ SREAGFKRLL DATA SEQUENCE QSGGAKVLPG HSVPLFKEAT HLFSDLXXXX XXXXGVNIAE AAAQNVYCLR DATA SEQUENCE TEYIADYLMQ ESPPHVENYC LPEAIS 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 1266 K HA 0.000 nan 4.320 nan 0.000 0.191 1266 K C 0.000 176.529 176.600 -0.119 0.000 0.988 1266 K CA 0.000 56.248 56.287 -0.064 0.000 0.838 1266 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 1267 Q N 0.404 120.073 119.800 -0.218 0.000 2.235 1267 Q HA 0.619 4.962 4.340 0.004 0.000 0.250 1267 Q C -1.117 174.612 176.000 -0.452 0.000 0.909 1267 Q CA -0.658 55.036 55.803 -0.182 0.000 0.910 1267 Q CB 1.075 29.755 28.738 -0.097 0.000 1.223 1267 Q HN 0.599 nan 8.270 nan 0.000 0.432 1268 Y N 2.256 122.459 120.300 -0.163 0.000 2.662 1268 Y HA 0.374 4.927 4.550 0.004 0.000 0.358 1268 Y C -0.721 175.069 175.900 -0.183 0.000 1.041 1268 Y CA -0.351 57.495 58.100 -0.424 0.000 1.184 1268 Y CB 0.566 38.522 38.460 -0.839 0.000 1.114 1268 Y HN 0.451 nan 8.280 nan 0.000 0.650 1269 I N 3.113 123.630 120.570 -0.088 0.000 2.330 1269 I HA 0.309 4.481 4.170 0.004 0.000 0.286 1269 I C -0.684 175.407 176.117 -0.043 0.000 1.025 1269 I CA -0.351 60.965 61.300 0.027 0.000 1.197 1269 I CB 0.558 38.559 38.000 0.002 0.000 1.358 1269 I HN 0.248 nan 8.210 nan 0.000 0.467 1270 F N 4.393 124.383 119.950 0.066 0.000 2.397 1270 F HA 0.491 5.020 4.527 0.003 0.000 0.331 1270 F C 0.674 176.512 175.800 0.064 0.000 1.090 1270 F CA -0.267 57.787 58.000 0.090 0.000 1.065 1270 F CB 1.149 40.207 39.000 0.097 0.000 1.184 1270 F HN 0.393 nan 8.300 nan 0.000 0.499 1271 Q N 2.004 121.951 119.800 0.244 0.000 2.378 1271 Q HA 0.733 5.076 4.340 0.004 0.000 0.276 1271 Q C -1.370 174.775 176.000 0.241 0.000 1.083 1271 Q CA -1.104 54.813 55.803 0.190 0.000 0.856 1271 Q CB 3.050 31.849 28.738 0.102 0.000 1.383 1271 Q HN 0.524 nan 8.270 nan 0.000 0.458 1272 L N 0.190 121.526 121.223 0.188 0.000 2.388 1272 L HA 0.671 5.014 4.340 0.004 0.000 0.264 1272 L C -0.677 176.291 176.870 0.162 0.000 0.998 1272 L CA -0.641 54.310 54.840 0.185 0.000 0.817 1272 L CB 2.277 44.432 42.059 0.161 0.000 1.338 1272 L HN 0.510 nan 8.230 nan 0.000 0.414 1273 S N -0.184 115.620 115.700 0.174 0.000 2.541 1273 S HA 0.488 4.960 4.470 0.004 0.000 0.271 1273 S C -0.446 174.254 174.600 0.166 0.000 1.133 1273 S CA -0.258 58.037 58.200 0.159 0.000 0.876 1273 S CB 1.569 64.872 63.200 0.172 0.000 1.105 1273 S HN 0.705 nan 8.310 nan 0.000 0.470 1274 S N 1.407 117.190 115.700 0.139 0.000 3.628 1274 S HA -0.164 4.309 4.470 0.004 0.000 0.373 1274 S C -0.390 174.340 174.600 0.216 0.000 0.968 1274 S CA 0.895 59.190 58.200 0.158 0.000 1.215 1274 S CB -2.186 61.115 63.200 0.168 0.000 0.912 1274 S HN 0.688 nan 8.310 nan 0.000 0.495 1275 L N 0.921 122.243 121.223 0.166 0.000 2.370 1275 L HA 0.514 4.857 4.340 0.004 0.000 0.266 1275 L C 0.718 177.654 176.870 0.111 0.000 1.002 1275 L CA -0.746 54.193 54.840 0.164 0.000 0.818 1275 L CB 1.224 43.386 42.059 0.170 0.000 1.325 1275 L HN 0.360 nan 8.230 nan 0.000 0.418 1276 N N 2.162 120.920 118.700 0.096 0.000 2.395 1276 N HA 0.012 4.754 4.740 0.004 0.000 0.246 1276 N C -1.926 173.601 175.510 0.028 0.000 1.246 1276 N CA -0.920 52.161 53.050 0.053 0.000 0.879 1276 N CB 1.505 40.018 38.487 0.043 0.000 1.098 1276 N HN 0.314 nan 8.380 nan 0.000 0.444 1277 P HA -0.175 nan 4.420 nan 0.000 0.216 1277 P C 1.071 178.350 177.300 -0.036 0.000 1.150 1277 P CA 1.369 64.466 63.100 -0.004 0.000 0.843 1277 P CB 0.191 31.889 31.700 -0.004 0.000 0.787 1278 Q N -0.117 119.656 119.800 -0.044 0.000 2.119 1278 Q HA -0.169 4.174 4.340 0.004 0.000 0.201 1278 Q C 2.047 177.963 176.000 -0.140 0.000 0.972 1278 Q CA 1.566 57.319 55.803 -0.083 0.000 0.847 1278 Q CB -0.876 27.822 28.738 -0.066 0.000 0.903 1278 Q HN 0.147 nan 8.270 nan 0.000 0.433 1279 E N 0.294 120.429 120.200 -0.108 0.000 2.085 1279 E HA -0.194 4.158 4.350 0.004 0.000 0.194 1279 E C 2.062 178.590 176.600 -0.121 0.000 0.994 1279 E CA 1.192 57.498 56.400 -0.157 0.000 0.801 1279 E CB -0.171 29.539 29.700 0.016 0.000 0.743 1279 E HN 0.421 nan 8.360 nan 0.000 0.453 1280 R N 0.111 120.595 120.500 -0.026 0.000 2.081 1280 R HA -0.038 4.304 4.340 0.004 0.000 0.235 1280 R C 2.601 178.844 176.300 -0.095 0.000 1.131 1280 R CA 0.988 57.092 56.100 0.008 0.000 0.960 1280 R CB -0.316 29.998 30.300 0.023 0.000 0.856 1280 R HN 0.183 nan 8.270 nan 0.000 0.436 1281 I N 0.734 121.193 120.570 -0.186 0.000 2.202 1281 I HA -0.283 3.889 4.170 0.004 0.000 0.242 1281 I C 2.391 178.140 176.117 -0.613 0.000 1.091 1281 I CA 1.266 62.339 61.300 -0.378 0.000 1.368 1281 I CB -0.361 37.471 38.000 -0.280 0.000 1.058 1281 I HN 0.197 nan 8.210 nan 0.000 0.410 1282 D N 0.318 120.462 120.400 -0.426 0.000 2.123 1282 D HA -0.229 4.414 4.640 0.004 0.000 0.196 1282 D C 2.073 178.182 176.300 -0.318 0.000 0.992 1282 D CA 1.787 55.543 54.000 -0.408 0.000 0.833 1282 D CB 0.064 40.559 40.800 -0.508 0.000 0.954 1282 D HN 0.288 nan 8.370 nan 0.000 0.455 1283 Y N 0.211 120.418 120.300 -0.156 0.000 2.365 1283 Y HA -0.015 4.537 4.550 0.003 0.000 0.293 1283 Y C 2.657 178.480 175.900 -0.129 0.000 1.119 1283 Y CA -0.152 57.868 58.100 -0.133 0.000 1.203 1283 Y CB -1.103 37.291 38.460 -0.109 0.000 1.026 1283 Y HN 0.158 nan 8.280 nan 0.000 0.549 1284 C N 0.143 119.447 119.300 0.008 0.000 2.413 1284 C HA -0.234 4.228 4.460 0.004 0.000 0.276 1284 C C 2.694 177.744 174.990 0.100 0.000 1.236 1284 C CA 1.586 60.617 59.018 0.020 0.000 1.735 1284 C CB -1.109 26.618 27.740 -0.022 0.000 2.031 1284 C HN 0.638 nan 8.230 nan 0.000 0.474 1285 H N -0.779 118.289 119.070 -0.003 0.000 2.353 1285 H HA -0.142 4.417 4.556 0.005 0.000 0.300 1285 H C 2.075 177.380 175.328 -0.038 0.000 1.090 1285 H CA 1.466 57.500 56.048 -0.024 0.000 1.327 1285 H CB -0.209 29.529 29.762 -0.042 0.000 1.383 1285 H HN 0.408 nan 8.280 nan 0.000 0.508 1286 L N 1.157 122.432 121.223 0.086 0.000 2.017 1286 L HA -0.126 4.216 4.340 0.004 0.000 0.208 1286 L C 2.104 178.926 176.870 -0.079 0.000 1.073 1286 L CA 1.394 56.230 54.840 -0.006 0.000 0.745 1286 L CB -0.575 41.503 42.059 0.031 0.000 0.894 1286 L HN 0.241 nan 8.230 nan 0.000 0.432 1287 I N -0.417 120.118 120.570 -0.059 0.000 2.208 1287 I HA -0.304 3.869 4.170 0.004 0.000 0.245 1287 I C 2.397 178.541 176.117 0.046 0.000 1.097 1287 I CA 1.535 62.803 61.300 -0.053 0.000 1.363 1287 I CB -0.334 37.588 38.000 -0.130 0.000 1.051 1287 I HN 0.389 nan 8.210 nan 0.000 0.413 1288 E N 0.525 120.756 120.200 0.052 0.000 2.072 1288 E HA -0.256 4.097 4.350 0.004 0.000 0.191 1288 E C 2.103 178.711 176.600 0.012 0.000 0.985 1288 E CA 0.998 57.435 56.400 0.063 0.000 0.801 1288 E CB -0.035 29.706 29.700 0.068 0.000 0.750 1288 E HN 0.220 nan 8.360 nan 0.000 0.452 1289 K N 0.920 121.302 120.400 -0.030 0.000 2.103 1289 K HA -0.104 4.219 4.320 0.004 0.000 0.207 1289 K C 1.813 178.340 176.600 -0.121 0.000 1.048 1289 K CA 0.913 57.158 56.287 -0.070 0.000 0.930 1289 K CB -0.069 32.382 32.500 -0.083 0.000 0.716 1289 K HN 0.061 nan 8.250 nan 0.000 0.444 1290 L N -1.545 119.552 121.223 -0.209 0.000 2.478 1290 L HA 0.097 4.439 4.340 0.004 0.000 0.223 1290 L C 1.122 177.870 176.870 -0.204 0.000 1.140 1290 L CA 0.582 55.181 54.840 -0.401 0.000 0.842 1290 L CB 0.062 41.545 42.059 -0.959 0.000 0.953 1290 L HN 0.547 nan 8.230 nan 0.000 0.452 1291 G N -0.689 108.117 108.800 0.010 0.000 2.159 1291 G HA2 -0.188 3.774 3.960 0.004 0.000 0.227 1291 G HA3 -0.188 3.774 3.960 0.004 0.000 0.227 1291 G C 0.461 175.551 174.900 0.316 0.000 0.986 1291 G CA -0.239 44.949 45.100 0.147 0.000 0.651 1291 G HN 0.496 nan 8.290 nan 0.000 0.523 1292 G N -0.899 108.177 108.800 0.460 0.000 2.532 1292 G HA2 0.750 4.712 3.960 0.004 0.000 0.291 1292 G HA3 0.750 4.712 3.960 0.004 0.000 0.291 1292 G C -0.127 174.950 174.900 0.296 0.000 1.349 1292 G CA -0.861 44.516 45.100 0.461 0.000 1.038 1292 G HN 0.673 nan 8.290 nan 0.000 0.518 1293 L N -0.884 120.513 121.223 0.290 0.000 2.354 1293 L HA 0.594 4.937 4.340 0.004 0.000 0.264 1293 L C -0.794 176.228 176.870 0.253 0.000 1.008 1293 L CA -1.089 53.878 54.840 0.211 0.000 0.819 1293 L CB 2.369 44.516 42.059 0.146 0.000 1.339 1293 L HN 0.164 nan 8.230 nan 0.000 0.420 1294 V N 2.523 122.546 119.914 0.181 0.000 2.540 1294 V HA 0.431 4.554 4.120 0.004 0.000 0.302 1294 V C -0.079 176.084 176.094 0.115 0.000 1.035 1294 V CA -0.425 61.981 62.300 0.178 0.000 0.873 1294 V CB 2.158 34.066 31.823 0.142 0.000 0.992 1294 V HN 0.490 nan 8.190 nan 0.000 0.428 1295 I N 3.722 124.351 120.570 0.098 0.000 2.291 1295 I HA 0.289 4.461 4.170 0.004 0.000 0.292 1295 I C 0.383 176.530 176.117 0.050 0.000 1.064 1295 I CA -0.055 61.273 61.300 0.047 0.000 1.269 1295 I CB 0.623 38.622 38.000 -0.003 0.000 1.418 1295 I HN 0.677 nan 8.210 nan 0.000 0.485 1296 E N 7.531 127.760 120.200 0.048 0.000 1.932 1296 E HA 0.282 4.634 4.350 0.004 0.000 0.259 1296 E C -0.688 175.932 176.600 0.034 0.000 1.099 1296 E CA -0.196 56.232 56.400 0.047 0.000 0.970 1296 E CB 0.495 30.224 29.700 0.047 0.000 1.143 1296 E HN 0.468 nan 8.360 nan 0.000 0.441 1297 K N 1.112 121.530 120.400 0.031 0.000 2.435 1297 K HA 0.221 4.544 4.320 0.004 0.000 0.251 1297 K C 0.508 177.129 176.600 0.035 0.000 0.954 1297 K CA -0.635 55.666 56.287 0.024 0.000 0.820 1297 K CB 1.829 34.332 32.500 0.006 0.000 1.292 1297 K HN 0.167 nan 8.250 nan 0.000 0.436 1298 Q N -0.033 119.787 119.800 0.034 0.000 2.297 1298 Q HA 0.001 4.343 4.340 0.004 0.000 0.204 1298 Q C 0.232 176.261 176.000 0.048 0.000 0.962 1298 Q CA 0.685 56.511 55.803 0.039 0.000 0.879 1298 Q CB 0.165 28.921 28.738 0.030 0.000 0.947 1298 Q HN 0.439 nan 8.270 nan 0.000 0.462 1299 C N 0.199 119.527 119.300 0.047 0.000 2.335 1299 C HA 0.354 4.817 4.460 0.004 0.000 0.363 1299 C C 0.275 175.324 174.990 0.098 0.000 1.198 1299 C CA -1.310 57.750 59.018 0.070 0.000 2.279 1299 C CB 0.152 27.924 27.740 0.053 0.000 2.334 1299 C HN 0.330 nan 8.230 nan 0.000 0.559 1300 F N 2.418 122.363 119.950 -0.009 0.000 2.471 1300 F HA 0.334 4.864 4.527 0.004 0.000 0.353 1300 F C 0.292 176.088 175.800 -0.007 0.000 1.113 1300 F CA 0.460 58.453 58.000 -0.011 0.000 1.262 1300 F CB 0.361 39.344 39.000 -0.029 0.000 1.146 1300 F HN 0.511 nan 8.300 nan 0.000 0.578 1301 D N 7.705 127.494 120.400 -1.018 0.000 2.542 1301 D HA 0.271 4.913 4.640 0.004 0.000 0.252 1301 D C -2.057 173.610 176.300 -1.054 0.000 1.222 1301 D CA -2.117 51.455 54.000 -0.714 0.000 0.895 1301 D CB 2.202 42.799 40.800 -0.338 0.000 1.207 1301 D HN 0.237 nan 8.370 nan 0.000 0.558 1302 P HA -0.091 nan 4.420 nan 0.000 0.226 1302 P C 1.104 178.287 177.300 -0.195 0.000 1.146 1302 P CA 0.708 63.630 63.100 -0.297 0.000 0.773 1302 P CB 0.270 31.977 31.700 0.012 0.000 0.772 1303 T N 0.137 114.569 114.554 -0.202 0.000 2.881 1303 T HA -0.093 4.260 4.350 0.004 0.000 0.270 1303 T C 1.331 175.956 174.700 -0.125 0.000 1.068 1303 T CA 0.895 62.919 62.100 -0.126 0.000 1.131 1303 T CB -1.040 67.770 68.868 -0.097 0.000 0.871 1303 T HN 0.388 nan 8.240 nan 0.000 0.479 1304 C N 2.985 122.176 119.300 -0.182 0.000 2.703 1304 C HA 0.460 4.922 4.460 0.004 0.000 0.411 1304 C C 2.096 177.025 174.990 -0.103 0.000 1.290 1304 C CA 0.150 59.091 59.018 -0.129 0.000 2.054 1304 C CB 0.217 27.874 27.740 -0.139 0.000 2.732 1304 C HN 0.542 nan 8.230 nan 0.000 0.650 1305 T N -2.002 112.496 114.554 -0.093 0.000 2.955 1305 T HA 0.288 4.640 4.350 0.004 0.000 0.251 1305 T C 0.189 174.750 174.700 -0.231 0.000 1.002 1305 T CA 0.334 62.365 62.100 -0.116 0.000 0.970 1305 T CB -0.276 68.554 68.868 -0.064 0.000 1.091 1305 T HN 0.899 nan 8.240 nan 0.000 0.495 1306 H N -0.151 118.720 119.070 -0.333 0.000 2.821 1306 H HA 0.798 5.356 4.556 0.004 0.000 0.373 1306 H C -1.438 173.774 175.328 -0.193 0.000 1.165 1306 H CA -1.043 54.788 56.048 -0.362 0.000 1.154 1306 H CB 2.212 31.358 29.762 -1.026 0.000 1.765 1306 H HN 0.260 nan 8.280 nan 0.000 0.549 1307 I N 1.604 122.254 120.570 0.133 0.000 2.656 1307 I HA 0.429 4.602 4.170 0.004 0.000 0.292 1307 I C -1.369 174.934 176.117 0.308 0.000 1.144 1307 I CA -0.892 60.546 61.300 0.230 0.000 1.038 1307 I CB 1.393 39.485 38.000 0.152 0.000 1.244 1307 I HN 0.330 nan 8.210 nan 0.000 0.420 1308 V N 7.565 127.693 119.914 0.357 0.000 2.394 1308 V HA 0.469 4.591 4.120 0.004 0.000 0.282 1308 V C -0.318 175.946 176.094 0.283 0.000 1.031 1308 V CA -0.497 61.982 62.300 0.298 0.000 0.881 1308 V CB 1.550 33.477 31.823 0.174 0.000 0.982 1308 V HN 0.448 nan 8.190 nan 0.000 0.451 1309 V N 3.918 124.064 119.914 0.387 0.000 2.540 1309 V HA 0.506 4.629 4.120 0.004 0.000 0.302 1309 V C 1.094 177.438 176.094 0.417 0.000 1.035 1309 V CA 0.233 62.752 62.300 0.366 0.000 0.873 1309 V CB 1.578 33.600 31.823 0.331 0.000 0.992 1309 V HN 0.903 nan 8.190 nan 0.000 0.428 1310 G N 2.546 111.498 108.800 0.253 0.000 2.396 1310 G HA2 0.007 3.969 3.960 0.004 0.000 0.214 1310 G HA3 0.007 3.969 3.960 0.004 0.000 0.214 1310 G C 0.530 175.365 174.900 -0.108 0.000 1.166 1310 G CA 0.415 45.599 45.100 0.141 0.000 0.793 1310 G HN 0.678 nan 8.290 nan 0.000 0.533 1311 H N 0.201 119.322 119.070 0.085 0.000 2.924 1311 H HA 0.255 4.815 4.556 0.007 0.000 0.333 1311 H C -2.728 172.386 175.328 -0.356 0.000 0.979 1311 H CA -1.754 54.231 56.048 -0.106 0.000 1.326 1311 H CB 2.233 31.972 29.762 -0.038 0.000 1.600 1311 H HN 0.017 nan 8.280 nan 0.000 0.520 1312 P HA 0.062 nan 4.420 nan 0.000 0.262 1312 P C -0.313 176.602 177.300 -0.643 0.000 1.199 1312 P CA 0.549 63.091 63.100 -0.931 0.000 0.763 1312 P CB 0.546 31.633 31.700 -1.023 0.000 0.790 1313 L N 3.183 124.006 121.223 -0.668 0.000 2.403 1313 L HA 0.488 4.830 4.340 0.004 0.000 0.253 1313 L C 0.785 177.469 176.870 -0.310 0.000 1.045 1313 L CA -0.988 53.644 54.840 -0.348 0.000 0.845 1313 L CB 2.053 44.008 42.059 -0.174 0.000 1.447 1313 L HN 0.049 nan 8.230 nan 0.000 0.411 1314 R N 1.379 121.776 120.500 -0.172 0.000 4.394 1314 R HA 0.122 4.464 4.340 0.004 0.000 0.257 1314 R C -0.515 175.727 176.300 -0.096 0.000 1.727 1314 R CA -0.294 55.742 56.100 -0.106 0.000 1.497 1314 R CB -0.688 29.573 30.300 -0.065 0.000 1.406 1314 R HN 0.491 nan 8.270 nan 0.000 0.745 1315 N N -1.648 117.006 118.700 -0.076 0.000 2.502 1315 N HA 0.011 4.754 4.740 0.004 0.000 0.280 1315 N C 0.670 176.132 175.510 -0.080 0.000 1.223 1315 N CA -0.808 52.195 53.050 -0.078 0.000 0.966 1315 N CB 0.630 39.094 38.487 -0.038 0.000 1.203 1315 N HN 0.013 nan 8.380 nan 0.000 0.565 1316 E N 0.311 120.446 120.200 -0.109 0.000 2.038 1316 E HA -0.249 4.104 4.350 0.004 0.000 0.195 1316 E C 0.998 177.548 176.600 -0.083 0.000 1.000 1316 E CA 1.449 57.774 56.400 -0.126 0.000 0.803 1316 E CB -0.008 29.641 29.700 -0.085 0.000 0.750 1316 E HN 0.586 nan 8.360 nan 0.000 0.448 1317 K N -0.572 119.851 120.400 0.039 0.000 2.057 1317 K HA -0.200 4.122 4.320 0.004 0.000 0.207 1317 K C 2.179 178.786 176.600 0.011 0.000 1.049 1317 K CA 1.625 57.988 56.287 0.128 0.000 0.931 1317 K CB -0.357 32.261 32.500 0.197 0.000 0.714 1317 K HN 0.246 nan 8.250 nan 0.000 0.440 1318 Y N 1.532 121.788 120.300 -0.073 0.000 2.133 1318 Y HA -0.188 4.366 4.550 0.007 0.000 0.287 1318 Y C 1.919 177.717 175.900 -0.170 0.000 1.134 1318 Y CA 1.420 59.461 58.100 -0.098 0.000 1.133 1318 Y CB -0.082 38.315 38.460 -0.105 0.000 0.987 1318 Y HN -0.077 nan 8.280 nan 0.000 0.502 1319 L N -0.603 120.634 121.223 0.024 0.000 2.046 1319 L HA -0.218 4.125 4.340 0.004 0.000 0.208 1319 L C 2.710 179.396 176.870 -0.307 0.000 1.077 1319 L CA 1.140 55.925 54.840 -0.091 0.000 0.747 1319 L CB -0.950 41.069 42.059 -0.068 0.000 0.896 1319 L HN 0.310 nan 8.230 nan 0.000 0.432 1320 A N -0.686 121.851 122.820 -0.472 0.000 1.930 1320 A HA -0.148 4.174 4.320 0.004 0.000 0.217 1320 A C 2.505 179.564 177.584 -0.875 0.000 1.175 1320 A CA 1.791 53.333 52.037 -0.826 0.000 0.627 1320 A CB -0.480 17.669 19.000 -1.418 0.000 0.815 1320 A HN 0.356 nan 8.150 nan 0.000 0.443 1321 S N -0.303 115.007 115.700 -0.649 0.000 2.368 1321 S HA -0.132 4.341 4.470 0.004 0.000 0.225 1321 S C 1.885 176.278 174.600 -0.344 0.000 1.030 1321 S CA 1.475 59.489 58.200 -0.309 0.000 0.999 1321 S CB -0.424 62.662 63.200 -0.191 0.000 0.844 1321 S HN 0.359 nan 8.310 nan 0.000 0.459 1322 V N 2.026 121.694 119.914 -0.411 0.000 2.307 1322 V HA -0.162 3.960 4.120 0.004 0.000 0.245 1322 V C 2.651 178.424 176.094 -0.536 0.000 1.045 1322 V CA 1.618 63.692 62.300 -0.376 0.000 1.024 1322 V CB -1.232 30.409 31.823 -0.303 0.000 0.651 1322 V HN 0.539 nan 8.190 nan 0.000 0.449 1323 A N -0.237 122.192 122.820 -0.652 0.000 2.024 1323 A HA -0.040 4.283 4.320 0.004 0.000 0.220 1323 A C 2.106 179.304 177.584 -0.643 0.000 1.164 1323 A CA 2.024 53.531 52.037 -0.883 0.000 0.643 1323 A CB -0.442 18.093 19.000 -0.774 0.000 0.806 1323 A HN 0.635 nan 8.150 nan 0.000 0.451 1324 A N -2.061 120.509 122.820 -0.418 0.000 2.390 1324 A HA 0.468 4.791 4.320 0.004 0.000 0.232 1324 A C 1.499 178.956 177.584 -0.211 0.000 1.233 1324 A CA 0.940 52.822 52.037 -0.258 0.000 0.907 1324 A CB -0.669 18.257 19.000 -0.124 0.000 0.967 1324 A HN 1.865 nan 8.150 nan 0.000 0.512 1325 G N 0.787 109.448 108.800 -0.230 0.000 2.272 1325 G HA2 -0.233 3.729 3.960 0.004 0.000 0.280 1325 G HA3 -0.233 3.729 3.960 0.004 0.000 0.280 1325 G C -0.039 174.684 174.900 -0.296 0.000 1.067 1325 G CA 0.340 45.318 45.100 -0.203 0.000 0.902 1325 G HN 0.387 nan 8.290 nan 0.000 0.500 1326 K N -1.010 119.232 120.400 -0.262 0.000 2.138 1326 K HA 0.277 4.600 4.320 0.004 0.000 0.251 1326 K C 0.538 176.931 176.600 -0.345 0.000 1.015 1326 K CA -0.842 55.275 56.287 -0.283 0.000 0.917 1326 K CB 0.557 32.977 32.500 -0.134 0.000 1.021 1326 K HN 0.302 nan 8.250 nan 0.000 0.485 1327 W N 0.881 121.982 121.300 -0.331 0.000 2.381 1327 W HA 0.117 4.779 4.660 0.004 0.000 0.321 1327 W C 0.021 176.442 176.519 -0.163 0.000 1.407 1327 W CA -0.473 56.699 57.345 -0.290 0.000 1.274 1327 W CB 0.377 29.529 29.460 -0.514 0.000 1.310 1327 W HN -0.022 nan 8.180 nan 0.000 0.551 1328 V N 6.867 126.879 119.914 0.163 0.000 2.313 1328 V HA 0.385 4.507 4.120 0.004 0.000 0.278 1328 V C -0.032 176.289 176.094 0.378 0.000 1.017 1328 V CA -0.791 61.607 62.300 0.164 0.000 0.823 1328 V CB 0.270 32.067 31.823 -0.042 0.000 1.010 1328 V HN 0.343 nan 8.190 nan 0.000 0.443 1329 L N 3.973 125.434 121.223 0.396 0.000 2.362 1329 L HA 0.588 4.930 4.340 0.004 0.000 0.271 1329 L C 0.100 177.162 176.870 0.320 0.000 1.002 1329 L CA -0.773 54.254 54.840 0.311 0.000 0.818 1329 L CB 1.993 44.120 42.059 0.113 0.000 1.298 1329 L HN 0.576 nan 8.230 nan 0.000 0.420 1330 H N 2.951 121.957 119.070 -0.108 0.000 2.690 1330 H HA 0.093 4.651 4.556 0.004 0.000 0.365 1330 H C 0.850 176.166 175.328 -0.019 0.000 1.142 1330 H CA -0.037 55.829 56.048 -0.303 0.000 1.417 1330 H CB 1.374 30.747 29.762 -0.647 0.000 1.446 1330 H HN 0.709 nan 8.280 nan 0.000 0.599 1331 R N 1.534 121.655 120.500 -0.631 0.000 2.159 1331 R HA -0.141 4.202 4.340 0.004 0.000 0.237 1331 R C 1.697 177.867 176.300 -0.218 0.000 1.131 1331 R CA 1.674 57.538 56.100 -0.395 0.000 0.982 1331 R CB -0.433 29.688 30.300 -0.300 0.000 0.868 1331 R HN 0.550 nan 8.270 nan 0.000 0.453 1332 S N 0.178 115.885 115.700 0.012 0.000 2.419 1332 S HA -0.257 4.216 4.470 0.004 0.000 0.235 1332 S C 1.810 176.365 174.600 -0.076 0.000 1.019 1332 S CA 0.886 59.176 58.200 0.150 0.000 0.982 1332 S CB -0.762 62.666 63.200 0.380 0.000 0.789 1332 S HN 0.575 nan 8.310 nan 0.000 0.490 1333 Y N 2.652 122.807 120.300 -0.243 0.000 2.069 1333 Y HA -0.190 4.363 4.550 0.004 0.000 0.278 1333 Y C 2.006 177.605 175.900 -0.501 0.000 1.175 1333 Y CA 1.785 59.489 58.100 -0.660 0.000 1.134 1333 Y CB -0.630 37.675 38.460 -0.258 0.000 0.965 1333 Y HN 0.245 nan 8.280 nan 0.000 0.498 1334 L N -0.245 120.711 121.223 -0.446 0.000 2.141 1334 L HA -0.163 4.179 4.340 0.004 0.000 0.209 1334 L C 2.429 179.065 176.870 -0.391 0.000 1.094 1334 L CA 1.206 55.733 54.840 -0.520 0.000 0.763 1334 L CB -0.557 41.128 42.059 -0.624 0.000 0.908 1334 L HN 0.203 nan 8.230 nan 0.000 0.437 1335 E N 0.410 120.455 120.200 -0.260 0.000 2.110 1335 E HA -0.174 4.178 4.350 0.004 0.000 0.193 1335 E C 2.288 178.747 176.600 -0.235 0.000 0.988 1335 E CA 1.344 57.651 56.400 -0.154 0.000 0.804 1335 E CB -0.196 29.476 29.700 -0.047 0.000 0.745 1335 E HN 0.452 nan 8.360 nan 0.000 0.458 1336 A N 0.517 123.126 122.820 -0.353 0.000 1.930 1336 A HA -0.153 4.170 4.320 0.004 0.000 0.217 1336 A C 2.596 179.907 177.584 -0.455 0.000 1.175 1336 A CA 1.193 53.012 52.037 -0.363 0.000 0.627 1336 A CB -0.778 17.954 19.000 -0.447 0.000 0.815 1336 A HN 0.331 nan 8.150 nan 0.000 0.443 1337 C N -1.046 117.882 119.300 -0.620 0.000 2.432 1337 C HA -0.075 4.388 4.460 0.004 0.000 0.277 1337 C C 2.788 177.488 174.990 -0.484 0.000 1.249 1337 C CA 1.186 59.825 59.018 -0.632 0.000 1.725 1337 C CB -1.229 26.060 27.740 -0.752 0.000 2.028 1337 C HN 0.743 nan 8.230 nan 0.000 0.477 1338 R N 0.658 120.935 120.500 -0.371 0.000 2.103 1338 R HA -0.182 4.160 4.340 0.004 0.000 0.242 1338 R C 1.936 178.100 176.300 -0.226 0.000 1.142 1338 R CA 2.285 58.230 56.100 -0.259 0.000 0.960 1338 R CB -0.571 29.628 30.300 -0.168 0.000 0.858 1338 R HN 0.512 nan 8.270 nan 0.000 0.439 1339 T N 0.235 114.657 114.554 -0.221 0.000 2.777 1339 T HA -0.039 4.313 4.350 0.004 0.000 0.266 1339 T C 1.755 176.331 174.700 -0.206 0.000 1.040 1339 T CA 1.333 63.328 62.100 -0.175 0.000 1.141 1339 T CB -0.204 68.579 68.868 -0.142 0.000 0.868 1339 T HN 0.484 nan 8.240 nan 0.000 0.444 1340 A N 0.335 122.969 122.820 -0.310 0.000 2.014 1340 A HA 0.421 4.743 4.320 0.004 0.000 0.218 1340 A C 2.100 179.451 177.584 -0.389 0.000 1.163 1340 A CA 1.361 53.154 52.037 -0.406 0.000 0.652 1340 A CB -0.847 17.746 19.000 -0.677 0.000 0.808 1340 A HN 0.827 nan 8.150 nan 0.000 0.449 1341 G N -1.089 107.497 108.800 -0.356 0.000 2.143 1341 G HA2 -0.222 3.740 3.960 0.004 0.000 0.249 1341 G HA3 -0.222 3.740 3.960 0.004 0.000 0.249 1341 G C 0.092 174.871 174.900 -0.202 0.000 0.981 1341 G CA 0.760 45.722 45.100 -0.229 0.000 0.665 1341 G HN 1.667 nan 8.290 nan 0.000 0.528 1342 H N -2.714 116.171 119.070 -0.308 0.000 2.932 1342 H HA 0.515 5.074 4.556 0.004 0.000 0.307 1342 H C -1.030 174.019 175.328 -0.464 0.000 1.391 1342 H CA -1.466 54.357 56.048 -0.376 0.000 1.130 1342 H CB 0.197 29.844 29.762 -0.193 0.000 1.836 1342 H HN 0.023 nan 8.280 nan 0.000 0.522 1343 F N 2.308 122.158 119.950 -0.166 0.000 2.533 1343 F HA 0.191 4.720 4.527 0.004 0.000 0.378 1343 F C 1.383 177.167 175.800 -0.027 0.000 1.070 1343 F CA -0.062 57.756 58.000 -0.303 0.000 1.172 1343 F CB 0.334 38.861 39.000 -0.790 0.000 1.085 1343 F HN 0.431 nan 8.300 nan 0.000 0.552 1344 V N 1.290 121.221 119.914 0.029 0.000 3.295 1344 V HA 0.358 4.480 4.120 0.004 0.000 0.308 1344 V C 0.172 176.446 176.094 0.301 0.000 1.068 1344 V CA -1.337 61.040 62.300 0.129 0.000 1.062 1344 V CB 0.572 32.371 31.823 -0.039 0.000 1.162 1344 V HN 0.657 nan 8.190 nan 0.000 0.456 1345 Q N 0.356 120.309 119.800 0.255 0.000 2.286 1345 Q HA 0.043 4.385 4.340 0.004 0.000 0.290 1345 Q C 0.690 176.839 176.000 0.249 0.000 1.049 1345 Q CA 0.395 56.318 55.803 0.200 0.000 0.923 1345 Q CB 0.725 29.555 28.738 0.153 0.000 1.183 1345 Q HN 0.813 nan 8.270 nan 0.000 0.383 1346 E N 2.037 122.185 120.200 -0.087 0.000 2.152 1346 E HA -0.175 4.178 4.350 0.004 0.000 0.192 1346 E C 1.182 177.740 176.600 -0.071 0.000 0.983 1346 E CA 0.806 56.998 56.400 -0.346 0.000 0.818 1346 E CB 0.181 29.024 29.700 -1.428 0.000 0.758 1346 E HN 0.534 nan 8.360 nan 0.000 0.467 1347 E N 0.815 121.005 120.200 -0.017 0.000 2.086 1347 E HA -0.204 4.149 4.350 0.004 0.000 0.200 1347 E C 1.107 177.744 176.600 0.062 0.000 1.012 1347 E CA 1.532 58.011 56.400 0.133 0.000 0.812 1347 E CB -0.099 29.681 29.700 0.134 0.000 0.743 1347 E HN 0.197 nan 8.360 nan 0.000 0.453 1348 D N -1.415 118.950 120.400 -0.059 0.000 2.363 1348 D HA -0.063 4.580 4.640 0.004 0.000 0.226 1348 D C 0.281 176.242 176.300 -0.565 0.000 1.020 1348 D CA 0.610 54.413 54.000 -0.330 0.000 0.892 1348 D CB 0.141 40.656 40.800 -0.474 0.000 0.900 1348 D HN 0.365 nan 8.370 nan 0.000 0.531 1349 Y N 0.101 120.435 120.300 0.056 0.000 2.500 1349 Y HA 0.246 4.799 4.550 0.004 0.000 0.246 1349 Y C 0.732 176.646 175.900 0.024 0.000 1.146 1349 Y CA -0.562 57.568 58.100 0.050 0.000 1.230 1349 Y CB 0.414 38.992 38.460 0.195 0.000 1.214 1349 Y HN -0.204 nan 8.280 nan 0.000 0.526 1350 E N -0.111 120.189 120.200 0.166 0.000 2.384 1350 E HA -0.110 4.243 4.350 0.004 0.000 0.266 1350 E C 0.014 176.722 176.600 0.181 0.000 1.012 1350 E CA -0.079 56.456 56.400 0.226 0.000 0.901 1350 E CB 0.463 30.327 29.700 0.273 0.000 0.967 1350 E HN 0.437 nan 8.360 nan 0.000 0.435 1351 W N 2.506 123.913 121.300 0.179 0.000 2.342 1351 W HA -0.120 4.544 4.660 0.008 0.000 0.297 1351 W C 2.091 178.679 176.519 0.114 0.000 1.213 1351 W CA 1.296 58.743 57.345 0.169 0.000 1.251 1351 W CB 0.027 29.624 29.460 0.227 0.000 1.136 1351 W HN 0.709 nan 8.180 nan 0.000 0.526 1352 G N -0.846 108.157 108.800 0.338 0.000 2.744 1352 G HA2 -0.055 3.908 3.960 0.004 0.000 0.211 1352 G HA3 -0.055 3.908 3.960 0.004 0.000 0.211 1352 G C 0.585 175.558 174.900 0.121 0.000 1.143 1352 G CA 0.446 45.671 45.100 0.209 0.000 0.788 1352 G HN 0.144 nan 8.290 nan 0.000 0.534 1353 S N -0.504 115.253 115.700 0.095 0.000 2.617 1353 S HA 0.361 4.833 4.470 0.004 0.000 0.269 1353 S C 1.438 176.038 174.600 0.000 0.000 1.292 1353 S CA 0.276 58.498 58.200 0.036 0.000 1.010 1353 S CB 1.815 65.025 63.200 0.016 0.000 0.944 1353 S HN 0.000 nan 8.310 nan 0.000 0.536 1354 S N 2.168 117.859 115.700 -0.015 0.000 2.382 1354 S HA -0.106 4.367 4.470 0.004 0.000 0.228 1354 S C 2.140 176.702 174.600 -0.062 0.000 1.027 1354 S CA 1.511 59.694 58.200 -0.027 0.000 0.991 1354 S CB -0.736 62.449 63.200 -0.025 0.000 0.823 1354 S HN 0.781 nan 8.310 nan 0.000 0.469 1355 S N 1.184 116.828 115.700 -0.093 0.000 2.387 1355 S HA -0.066 4.406 4.470 0.004 0.000 0.230 1355 S C 1.661 176.153 174.600 -0.180 0.000 1.035 1355 S CA 1.023 59.136 58.200 -0.144 0.000 1.014 1355 S CB -0.257 62.818 63.200 -0.208 0.000 0.836 1355 S HN 0.340 nan 8.310 nan 0.000 0.466 1356 I N 0.790 121.246 120.570 -0.189 0.000 2.512 1356 I HA 0.089 4.262 4.170 0.004 0.000 0.247 1356 I C 2.126 178.127 176.117 -0.194 0.000 1.094 1356 I CA 0.772 61.896 61.300 -0.293 0.000 1.427 1356 I CB -1.440 36.323 38.000 -0.395 0.000 1.149 1356 I HN 0.242 nan 8.210 nan 0.000 0.438 1357 L N 0.683 121.864 121.223 -0.069 0.000 2.079 1357 L HA -0.240 4.103 4.340 0.004 0.000 0.210 1357 L C 2.042 178.907 176.870 -0.008 0.000 1.081 1357 L CA 1.346 56.194 54.840 0.013 0.000 0.752 1357 L CB -0.585 41.512 42.059 0.064 0.000 0.896 1357 L HN 0.231 nan 8.230 nan 0.000 0.433 1358 D N -0.743 119.637 120.400 -0.033 0.000 2.224 1358 D HA -0.106 4.536 4.640 0.004 0.000 0.205 1358 D C 2.228 178.507 176.300 -0.036 0.000 0.965 1358 D CA 0.892 54.876 54.000 -0.027 0.000 0.852 1358 D CB 0.093 40.873 40.800 -0.032 0.000 0.947 1358 D HN 0.140 nan 8.370 nan 0.000 0.494 1359 V N 0.557 120.430 119.914 -0.067 0.000 2.725 1359 V HA 0.010 4.133 4.120 0.004 0.000 0.247 1359 V C 1.302 177.363 176.094 -0.056 0.000 1.058 1359 V CA 0.382 62.640 62.300 -0.071 0.000 1.080 1359 V CB 0.056 31.814 31.823 -0.108 0.000 0.713 1359 V HN 0.093 nan 8.190 nan 0.000 0.465 1360 L N 1.007 122.192 121.223 -0.063 0.000 2.418 1360 L HA 0.359 4.702 4.340 0.004 0.000 0.265 1360 L C 0.665 177.557 176.870 0.036 0.000 1.143 1360 L CA 0.105 54.936 54.840 -0.015 0.000 0.809 1360 L CB 1.090 43.142 42.059 -0.012 0.000 1.124 1360 L HN 0.321 nan 8.230 nan 0.000 0.456 1361 T N -2.467 112.121 114.554 0.058 0.000 2.919 1361 T HA 0.594 4.947 4.350 0.004 0.000 0.282 1361 T C 0.906 175.664 174.700 0.095 0.000 1.020 1361 T CA -0.055 62.085 62.100 0.066 0.000 0.994 1361 T CB 1.685 70.584 68.868 0.051 0.000 1.180 1361 T HN 0.901 nan 8.240 nan 0.000 0.566 1362 G N 0.290 109.141 108.800 0.084 0.000 2.220 1362 G HA2 -0.242 3.721 3.960 0.004 0.000 0.269 1362 G HA3 -0.242 3.721 3.960 0.004 0.000 0.269 1362 G C 0.207 175.170 174.900 0.105 0.000 0.977 1362 G CA 0.278 45.435 45.100 0.094 0.000 0.634 1362 G HN 0.970 nan 8.290 nan 0.000 0.539 1363 I N 2.590 123.231 120.570 0.118 0.000 2.578 1363 I HA 0.139 4.311 4.170 0.004 0.000 0.286 1363 I C 0.999 177.159 176.117 0.071 0.000 1.126 1363 I CA -0.147 61.222 61.300 0.116 0.000 1.380 1363 I CB 0.067 38.162 38.000 0.159 0.000 1.408 1363 I HN 0.511 nan 8.210 nan 0.000 0.532 1364 N N 5.592 124.320 118.700 0.047 0.000 2.364 1364 N HA 0.157 4.899 4.740 0.004 0.000 0.264 1364 N C 0.993 176.516 175.510 0.021 0.000 1.263 1364 N CA -0.644 52.423 53.050 0.029 0.000 0.959 1364 N CB 0.430 38.927 38.487 0.017 0.000 1.204 1364 N HN 0.323 nan 8.380 nan 0.000 0.550 1365 V N -3.382 116.543 119.914 0.017 0.000 2.407 1365 V HA -0.255 3.868 4.120 0.004 0.000 0.248 1365 V C 2.296 178.394 176.094 0.006 0.000 1.055 1365 V CA 1.950 64.260 62.300 0.017 0.000 1.049 1365 V CB -1.435 30.399 31.823 0.018 0.000 0.662 1365 V HN 0.818 nan 8.190 nan 0.000 0.455 1366 Q N 0.152 119.948 119.800 -0.007 0.000 2.030 1366 Q HA -0.283 4.060 4.340 0.004 0.000 0.204 1366 Q C 2.470 178.434 176.000 -0.061 0.000 0.986 1366 Q CA 2.513 58.300 55.803 -0.028 0.000 0.843 1366 Q CB -0.252 28.463 28.738 -0.038 0.000 0.904 1366 Q HN 0.800 nan 8.270 nan 0.000 0.420 1367 Q N -0.167 119.589 119.800 -0.073 0.000 2.084 1367 Q HA -0.194 4.149 4.340 0.004 0.000 0.202 1367 Q C 2.234 178.201 176.000 -0.055 0.000 0.978 1367 Q CA 1.396 57.123 55.803 -0.126 0.000 0.844 1367 Q CB -0.213 28.459 28.738 -0.109 0.000 0.898 1367 Q HN 0.320 nan 8.270 nan 0.000 0.426 1368 R N 1.056 121.565 120.500 0.014 0.000 2.083 1368 R HA -0.145 4.197 4.340 0.004 0.000 0.237 1368 R C 2.213 178.545 176.300 0.053 0.000 1.137 1368 R CA 1.435 57.571 56.100 0.060 0.000 0.951 1368 R CB 0.025 30.360 30.300 0.058 0.000 0.851 1368 R HN 0.134 nan 8.270 nan 0.000 0.434 1369 R N 0.202 120.720 120.500 0.029 0.000 2.091 1369 R HA -0.136 4.207 4.340 0.004 0.000 0.238 1369 R C 2.453 178.785 176.300 0.053 0.000 1.136 1369 R CA 1.703 57.824 56.100 0.035 0.000 0.959 1369 R CB -0.461 29.854 30.300 0.025 0.000 0.856 1369 R HN 0.266 nan 8.270 nan 0.000 0.437 1370 L N 0.110 121.342 121.223 0.016 0.000 2.046 1370 L HA -0.191 4.152 4.340 0.004 0.000 0.208 1370 L C 2.707 179.693 176.870 0.194 0.000 1.077 1370 L CA 1.349 56.218 54.840 0.047 0.000 0.747 1370 L CB -0.565 41.350 42.059 -0.241 0.000 0.896 1370 L HN 0.269 nan 8.230 nan 0.000 0.432 1371 A N 0.123 123.027 122.820 0.141 0.000 1.858 1371 A HA -0.177 4.146 4.320 0.004 0.000 0.216 1371 A C 2.234 179.954 177.584 0.227 0.000 1.190 1371 A CA 1.493 53.693 52.037 0.271 0.000 0.617 1371 A CB -0.826 18.380 19.000 0.344 0.000 0.827 1371 A HN 0.336 nan 8.150 nan 0.000 0.443 1372 L N -0.657 120.656 121.223 0.150 0.000 2.042 1372 L HA -0.246 4.097 4.340 0.004 0.000 0.210 1372 L C 3.103 180.018 176.870 0.075 0.000 1.076 1372 L CA 1.202 56.098 54.840 0.093 0.000 0.749 1372 L CB -0.598 41.493 42.059 0.054 0.000 0.893 1372 L HN 0.456 nan 8.230 nan 0.000 0.432 1373 A N -0.050 122.834 122.820 0.107 0.000 1.933 1373 A HA -0.190 4.132 4.320 0.004 0.000 0.218 1373 A C 2.552 180.252 177.584 0.193 0.000 1.175 1373 A CA 1.772 53.901 52.037 0.153 0.000 0.628 1373 A CB -0.721 18.410 19.000 0.218 0.000 0.814 1373 A HN 0.418 nan 8.150 nan 0.000 0.444 1374 A N -0.503 122.409 122.820 0.154 0.000 1.883 1374 A HA -0.192 4.130 4.320 0.004 0.000 0.217 1374 A C 2.312 179.916 177.584 0.034 0.000 1.186 1374 A CA 2.071 54.146 52.037 0.062 0.000 0.624 1374 A CB -0.572 18.450 19.000 0.037 0.000 0.822 1374 A HN 0.646 nan 8.150 nan 0.000 0.444 1375 M N -1.237 118.396 119.600 0.055 0.000 2.117 1375 M HA -0.165 4.317 4.480 0.004 0.000 0.262 1375 M C 2.359 178.616 176.300 -0.071 0.000 1.065 1375 M CA 1.965 57.266 55.300 0.003 0.000 1.114 1375 M CB -0.165 32.461 32.600 0.044 0.000 1.361 1375 M HN 0.426 nan 8.290 nan 0.000 0.408 1376 R N -0.764 119.684 120.500 -0.086 0.000 2.073 1376 R HA -0.188 4.154 4.340 0.004 0.000 0.234 1376 R C 1.799 177.929 176.300 -0.283 0.000 1.134 1376 R CA 2.439 58.409 56.100 -0.216 0.000 0.952 1376 R CB -0.375 29.747 30.300 -0.298 0.000 0.850 1376 R HN 0.561 nan 8.270 nan 0.000 0.433 1377 W N 0.196 121.389 121.300 -0.178 0.000 2.436 1377 W HA -0.035 4.628 4.660 0.004 0.000 0.284 1377 W C 2.490 178.856 176.519 -0.256 0.000 1.225 1377 W CA 0.251 57.465 57.345 -0.219 0.000 1.271 1377 W CB -0.055 29.259 29.460 -0.242 0.000 1.114 1377 W HN 0.054 nan 8.180 nan 0.000 0.559 1378 R N 1.581 122.026 120.500 -0.091 0.000 2.083 1378 R HA -0.168 4.175 4.340 0.004 0.000 0.237 1378 R C 1.713 177.831 176.300 -0.303 0.000 1.137 1378 R CA 1.718 57.640 56.100 -0.297 0.000 0.951 1378 R CB -0.537 29.488 30.300 -0.459 0.000 0.851 1378 R HN 0.184 nan 8.270 nan 0.000 0.434 1379 K N 0.444 120.699 120.400 -0.241 0.000 2.002 1379 K HA -0.145 4.178 4.320 0.004 0.000 0.209 1379 K C 2.327 178.823 176.600 -0.172 0.000 1.048 1379 K CA 1.810 57.976 56.287 -0.201 0.000 0.930 1379 K CB -0.106 32.298 32.500 -0.161 0.000 0.714 1379 K HN 0.183 nan 8.250 nan 0.000 0.438 1380 K N 0.659 120.950 120.400 -0.180 0.000 2.009 1380 K HA -0.140 4.183 4.320 0.004 0.000 0.210 1380 K C 2.148 178.691 176.600 -0.095 0.000 1.049 1380 K CA 1.509 57.699 56.287 -0.162 0.000 0.929 1380 K CB -0.198 32.150 32.500 -0.254 0.000 0.714 1380 K HN 0.091 nan 8.250 nan 0.000 0.440 1381 I N 1.199 121.729 120.570 -0.068 0.000 2.353 1381 I HA -0.236 3.937 4.170 0.004 0.000 0.248 1381 I C 2.337 178.393 176.117 -0.102 0.000 1.119 1381 I CA 1.130 62.393 61.300 -0.062 0.000 1.417 1381 I CB -0.085 37.881 38.000 -0.056 0.000 1.078 1381 I HN 0.190 nan 8.210 nan 0.000 0.421 1382 Q N 0.382 120.093 119.800 -0.149 0.000 2.291 1382 Q HA -0.231 4.111 4.340 0.004 0.000 0.205 1382 Q C 2.100 178.042 176.000 -0.097 0.000 0.970 1382 Q CA 1.149 56.864 55.803 -0.147 0.000 0.876 1382 Q CB -0.097 28.514 28.738 -0.212 0.000 0.935 1382 Q HN 0.658 nan 8.270 nan 0.000 0.455 1383 Q N -0.044 119.703 119.800 -0.088 0.000 2.331 1383 Q HA -0.066 4.276 4.340 0.004 0.000 0.203 1383 Q C 1.431 177.401 176.000 -0.050 0.000 0.944 1383 Q CA 0.670 56.434 55.803 -0.064 0.000 0.892 1383 Q CB 0.140 28.837 28.738 -0.067 0.000 0.983 1383 Q HN 0.106 nan 8.270 nan 0.000 0.482 1384 R N 0.578 121.047 120.500 -0.052 0.000 2.140 1384 R HA 0.074 4.417 4.340 0.004 0.000 0.213 1384 R C 2.257 178.535 176.300 -0.036 0.000 1.059 1384 R CA 1.227 57.304 56.100 -0.038 0.000 1.000 1384 R CB 0.045 30.327 30.300 -0.031 0.000 0.910 1384 R HN 0.345 nan 8.270 nan 0.000 0.455 1385 Q N 0.544 120.315 119.800 -0.047 0.000 2.014 1385 Q HA -0.227 4.116 4.340 0.004 0.000 0.207 1385 Q C 1.591 177.571 176.000 -0.033 0.000 0.993 1385 Q CA 2.013 57.789 55.803 -0.044 0.000 0.850 1385 Q CB -0.098 28.604 28.738 -0.060 0.000 0.916 1385 Q HN 0.422 nan 8.270 nan 0.000 0.417 1386 E N -0.120 120.060 120.200 -0.033 0.000 2.338 1386 E HA -0.092 4.260 4.350 0.004 0.000 0.197 1386 E C 1.753 178.342 176.600 -0.018 0.000 1.007 1386 E CA 0.572 56.959 56.400 -0.022 0.000 0.849 1386 E CB 0.021 29.709 29.700 -0.020 0.000 0.774 1386 E HN 0.063 nan 8.360 nan 0.000 0.506 1387 S N -0.918 114.770 115.700 -0.020 0.000 2.501 1387 S HA 0.106 4.578 4.470 0.004 0.000 0.220 1387 S C 1.275 175.868 174.600 -0.012 0.000 0.997 1387 S CA 0.706 58.896 58.200 -0.016 0.000 0.919 1387 S CB 0.194 63.383 63.200 -0.017 0.000 0.778 1387 S HN 0.475 nan 8.310 nan 0.000 0.523 1388 G N 1.579 110.370 108.800 -0.015 0.000 2.140 1388 G HA2 -0.198 3.765 3.960 0.004 0.000 0.211 1388 G HA3 -0.198 3.765 3.960 0.004 0.000 0.211 1388 G C -0.084 174.810 174.900 -0.010 0.000 1.013 1388 G CA 0.208 45.301 45.100 -0.011 0.000 0.705 1388 G HN 0.788 nan 8.290 nan 0.000 0.508 1389 I N -2.352 118.211 120.570 -0.012 0.000 2.509 1389 I HA 0.853 5.025 4.170 0.004 0.000 0.293 1389 I C -0.067 176.041 176.117 -0.015 0.000 1.020 1389 I CA -1.665 59.630 61.300 -0.009 0.000 1.088 1389 I CB 2.453 40.451 38.000 -0.003 0.000 1.267 1389 I HN 0.151 nan 8.210 nan 0.000 0.430 1390 V N 5.371 125.277 119.914 -0.013 0.000 2.364 1390 V HA 0.548 4.671 4.120 0.004 0.000 0.272 1390 V C -0.532 175.551 176.094 -0.018 0.000 1.036 1390 V CA 0.311 62.599 62.300 -0.020 0.000 0.880 1390 V CB 0.915 32.728 31.823 -0.016 0.000 0.991 1390 V HN 1.003 nan 8.190 nan 0.000 0.460 1391 E N 4.887 125.069 120.200 -0.031 0.000 2.565 1391 E HA 0.511 4.864 4.350 0.004 0.000 0.343 1391 E C -0.035 176.527 176.600 -0.063 0.000 0.968 1391 E CA -0.053 56.329 56.400 -0.031 0.000 0.773 1391 E CB 0.728 30.426 29.700 -0.004 0.000 1.513 1391 E HN 0.865 nan 8.360 nan 0.000 0.384 1392 G N 1.436 110.162 108.800 -0.125 0.000 2.588 1392 G HA2 0.411 4.373 3.960 0.004 0.000 0.278 1392 G HA3 0.411 4.373 3.960 0.004 0.000 0.278 1392 G C 0.998 175.673 174.900 -0.375 0.000 1.307 1392 G CA 0.016 44.964 45.100 -0.254 0.000 1.016 1392 G HN 0.601 nan 8.290 nan 0.000 0.503 1393 A N -0.953 121.381 122.820 -0.810 0.000 1.978 1393 A HA 0.057 4.380 4.320 0.004 0.000 0.220 1393 A C 1.346 178.349 177.584 -0.968 0.000 1.170 1393 A CA 1.199 52.529 52.037 -1.179 0.000 0.636 1393 A CB -0.365 17.316 19.000 -2.197 0.000 0.810 1393 A HN 0.443 nan 8.150 nan 0.000 0.448 1394 F N 0.107 119.627 119.950 -0.716 0.000 2.750 1394 F HA 0.363 4.892 4.527 0.004 0.000 0.297 1394 F C 1.011 176.448 175.800 -0.604 0.000 1.138 1394 F CA -1.017 56.289 58.000 -1.156 0.000 1.346 1394 F CB -0.610 37.692 39.000 -1.163 0.000 0.965 1394 F HN -0.074 nan 8.300 nan 0.000 0.514 1395 S N 0.344 115.927 115.700 -0.194 0.000 2.537 1395 S HA 0.385 4.857 4.470 0.004 0.000 0.286 1395 S C 1.290 175.973 174.600 0.139 0.000 1.299 1395 S CA 0.997 59.193 58.200 -0.007 0.000 1.067 1395 S CB 0.270 63.471 63.200 0.003 0.000 0.864 1395 S HN 0.896 nan 8.310 nan 0.000 0.494 1396 G N 3.806 112.723 108.800 0.195 0.000 2.225 1396 G HA2 -0.226 3.736 3.960 0.004 0.000 0.254 1396 G HA3 -0.226 3.736 3.960 0.004 0.000 0.254 1396 G C -0.176 174.982 174.900 0.430 0.000 0.988 1396 G CA -0.025 45.244 45.100 0.281 0.000 0.625 1396 G HN 0.606 nan 8.290 nan 0.000 0.527 1397 W N 1.581 122.958 121.300 0.128 0.000 2.266 1397 W HA 0.679 5.341 4.660 0.002 0.000 0.317 1397 W C 0.588 177.179 176.519 0.120 0.000 1.310 1397 W CA -0.682 56.744 57.345 0.136 0.000 1.207 1397 W CB 0.598 30.059 29.460 0.002 0.000 1.199 1397 W HN 0.013 nan 8.180 nan 0.000 0.544 1398 K N 2.606 123.197 120.400 0.319 0.000 2.507 1398 K HA 0.508 4.830 4.320 0.004 0.000 0.253 1398 K C -1.106 175.599 176.600 0.176 0.000 0.969 1398 K CA -0.621 55.789 56.287 0.204 0.000 0.908 1398 K CB 1.664 34.245 32.500 0.136 0.000 1.127 1398 K HN 0.099 nan 8.250 nan 0.000 0.437 1399 V N 4.923 124.947 119.914 0.183 0.000 2.495 1399 V HA 0.436 4.559 4.120 0.004 0.000 0.298 1399 V C -0.133 176.050 176.094 0.147 0.000 1.031 1399 V CA -0.873 61.534 62.300 0.179 0.000 0.871 1399 V CB 1.643 33.632 31.823 0.276 0.000 0.988 1399 V HN 0.642 nan 8.190 nan 0.000 0.432 1400 I N 5.221 125.860 120.570 0.115 0.000 2.331 1400 I HA 0.340 4.512 4.170 0.004 0.000 0.292 1400 I C -0.808 175.401 176.117 0.153 0.000 0.998 1400 I CA -0.537 60.847 61.300 0.140 0.000 1.267 1400 I CB 1.516 39.612 38.000 0.160 0.000 1.386 1400 I HN 0.314 nan 8.210 nan 0.000 0.476 1401 L N 6.961 128.291 121.223 0.179 0.000 2.296 1401 L HA 0.336 4.679 4.340 0.004 0.000 0.286 1401 L C -0.502 176.491 176.870 0.206 0.000 1.023 1401 L CA -0.402 54.539 54.840 0.168 0.000 0.812 1401 L CB 0.720 42.864 42.059 0.142 0.000 1.223 1401 L HN 0.446 nan 8.230 nan 0.000 0.421 1402 H N 3.974 123.065 119.070 0.035 0.000 2.423 1402 H HA 0.605 5.165 4.556 0.007 0.000 0.237 1402 H C -1.207 174.111 175.328 -0.016 0.000 1.391 1402 H CA -0.634 55.410 56.048 -0.007 0.000 1.453 1402 H CB 0.481 30.206 29.762 -0.061 0.000 1.484 1402 H HN 0.304 nan 8.280 nan 0.000 0.505 1403 V N 0.575 120.402 119.914 -0.145 0.000 3.074 1403 V HA 0.474 4.597 4.120 0.004 0.000 0.314 1403 V C 0.086 176.116 176.094 -0.107 0.000 1.117 1403 V CA -1.296 60.915 62.300 -0.148 0.000 1.014 1403 V CB 1.891 33.659 31.823 -0.093 0.000 1.057 1403 V HN 0.544 nan 8.190 nan 0.000 0.438 1404 D N 1.820 122.182 120.400 -0.064 0.000 2.583 1404 D HA -0.011 4.632 4.640 0.004 0.000 0.232 1404 D C 1.135 177.449 176.300 0.022 0.000 1.128 1404 D CA 0.572 54.558 54.000 -0.024 0.000 0.859 1404 D CB 0.966 41.773 40.800 0.012 0.000 1.169 1404 D HN 0.695 nan 8.370 nan 0.000 0.481 1405 Q N 1.867 121.677 119.800 0.016 0.000 2.234 1405 Q HA -0.184 4.158 4.340 0.004 0.000 0.206 1405 Q C 1.928 177.954 176.000 0.043 0.000 0.980 1405 Q CA 1.480 57.305 55.803 0.037 0.000 0.869 1405 Q CB -0.447 28.311 28.738 0.034 0.000 0.912 1405 Q HN 0.684 nan 8.270 nan 0.000 0.436 1406 S N -0.869 114.853 115.700 0.036 0.000 2.465 1406 S HA -0.104 4.369 4.470 0.004 0.000 0.241 1406 S C 1.663 176.286 174.600 0.039 0.000 1.000 1406 S CA 1.015 59.235 58.200 0.033 0.000 0.964 1406 S CB -0.006 63.210 63.200 0.026 0.000 0.763 1406 S HN 0.335 nan 8.310 nan 0.000 0.512 1407 R N -0.425 120.117 120.500 0.070 0.000 2.517 1407 R HA 0.334 4.677 4.340 0.004 0.000 0.265 1407 R C 1.996 178.394 176.300 0.163 0.000 0.921 1407 R CA 0.302 56.457 56.100 0.092 0.000 1.054 1407 R CB 0.062 30.474 30.300 0.187 0.000 1.340 1407 R HN 0.494 nan 8.270 nan 0.000 0.551 1408 E N 1.295 121.591 120.200 0.159 0.000 2.058 1408 E HA -0.179 4.174 4.350 0.004 0.000 0.194 1408 E C 1.758 178.454 176.600 0.159 0.000 0.997 1408 E CA 1.532 58.044 56.400 0.188 0.000 0.801 1408 E CB 0.049 29.824 29.700 0.125 0.000 0.746 1408 E HN 0.342 nan 8.360 nan 0.000 0.450 1409 A N 0.471 123.350 122.820 0.098 0.000 1.972 1409 A HA -0.088 4.235 4.320 0.004 0.000 0.219 1409 A C 2.335 179.951 177.584 0.054 0.000 1.169 1409 A CA 1.625 53.707 52.037 0.075 0.000 0.635 1409 A CB -1.022 18.011 19.000 0.056 0.000 0.810 1409 A HN 0.452 nan 8.150 nan 0.000 0.446 1410 G N -1.223 107.581 108.800 0.007 0.000 2.402 1410 G HA2 -0.140 3.822 3.960 0.004 0.000 0.216 1410 G HA3 -0.140 3.822 3.960 0.004 0.000 0.216 1410 G C 1.319 176.137 174.900 -0.137 0.000 1.162 1410 G CA 1.033 46.079 45.100 -0.090 0.000 0.777 1410 G HN 0.404 nan 8.290 nan 0.000 0.539 1411 F N 1.105 121.036 119.950 -0.031 0.000 2.171 1411 F HA 0.061 4.587 4.527 -0.001 0.000 0.300 1411 F C 2.561 178.323 175.800 -0.063 0.000 1.090 1411 F CA 1.515 59.472 58.000 -0.072 0.000 1.293 1411 F CB -0.125 38.830 39.000 -0.075 0.000 1.013 1411 F HN 0.101 nan 8.300 nan 0.000 0.486 1412 K N 0.460 120.961 120.400 0.168 0.000 2.026 1412 K HA -0.178 4.144 4.320 0.004 0.000 0.208 1412 K C 2.296 178.942 176.600 0.075 0.000 1.048 1412 K CA 1.411 57.765 56.287 0.112 0.000 0.929 1412 K CB -0.110 32.454 32.500 0.106 0.000 0.713 1412 K HN 0.129 nan 8.250 nan 0.000 0.439 1413 R N 0.488 121.028 120.500 0.068 0.000 2.081 1413 R HA -0.153 4.189 4.340 0.004 0.000 0.235 1413 R C 2.446 178.757 176.300 0.020 0.000 1.131 1413 R CA 1.380 57.528 56.100 0.080 0.000 0.960 1413 R CB -0.525 29.849 30.300 0.124 0.000 0.856 1413 R HN 0.235 nan 8.270 nan 0.000 0.436 1414 L N 1.259 122.452 121.223 -0.050 0.000 1.989 1414 L HA -0.181 4.161 4.340 0.004 0.000 0.211 1414 L C 1.906 178.765 176.870 -0.018 0.000 1.071 1414 L CA 1.781 56.552 54.840 -0.116 0.000 0.749 1414 L CB -0.630 41.353 42.059 -0.127 0.000 0.890 1414 L HN 0.122 nan 8.230 nan 0.000 0.431 1415 L N -0.806 120.396 121.223 -0.034 0.000 2.046 1415 L HA -0.232 4.111 4.340 0.004 0.000 0.208 1415 L C 2.740 179.648 176.870 0.063 0.000 1.077 1415 L CA 1.627 56.415 54.840 -0.088 0.000 0.747 1415 L CB -0.617 41.366 42.059 -0.126 0.000 0.896 1415 L HN 0.408 nan 8.230 nan 0.000 0.432 1416 Q N -1.048 118.785 119.800 0.054 0.000 2.124 1416 Q HA -0.218 4.125 4.340 0.004 0.000 0.202 1416 Q C 2.468 178.499 176.000 0.053 0.000 0.977 1416 Q CA 1.697 57.539 55.803 0.065 0.000 0.850 1416 Q CB -0.213 28.569 28.738 0.073 0.000 0.901 1416 Q HN 0.399 nan 8.270 nan 0.000 0.429 1417 S N -0.006 115.713 115.700 0.033 0.000 2.383 1417 S HA -0.129 4.343 4.470 0.004 0.000 0.229 1417 S C 1.731 176.272 174.600 -0.098 0.000 1.030 1417 S CA 1.393 59.587 58.200 -0.010 0.000 1.002 1417 S CB -0.368 62.707 63.200 -0.209 0.000 0.829 1417 S HN 0.550 nan 8.310 nan 0.000 0.467 1418 G N -1.098 107.636 108.800 -0.110 0.000 3.181 1418 G HA2 0.407 4.369 3.960 0.004 0.000 0.219 1418 G HA3 0.407 4.369 3.960 0.004 0.000 0.219 1418 G C 0.936 175.733 174.900 -0.172 0.000 1.182 1418 G CA 0.266 45.184 45.100 -0.304 0.000 0.791 1418 G HN 1.196 nan 8.290 nan 0.000 0.537 1419 G N -1.380 107.394 108.800 -0.044 0.000 2.132 1419 G HA2 0.116 4.078 3.960 0.004 0.000 0.234 1419 G HA3 0.116 4.078 3.960 0.004 0.000 0.234 1419 G C 0.493 175.417 174.900 0.041 0.000 0.989 1419 G CA 0.157 45.250 45.100 -0.013 0.000 0.676 1419 G HN 1.299 nan 8.290 nan 0.000 0.522 1420 A N -0.289 122.580 122.820 0.082 0.000 2.340 1420 A HA 0.698 5.021 4.320 0.004 0.000 0.268 1420 A C 0.524 178.180 177.584 0.120 0.000 1.100 1420 A CA 0.429 52.547 52.037 0.134 0.000 0.803 1420 A CB 0.550 19.635 19.000 0.142 0.000 1.043 1420 A HN 0.619 nan 8.150 nan 0.000 0.488 1421 K N 1.757 122.243 120.400 0.144 0.000 2.276 1421 K HA 0.451 4.773 4.320 0.004 0.000 0.285 1421 K C -1.165 175.511 176.600 0.127 0.000 1.062 1421 K CA -0.262 56.096 56.287 0.117 0.000 0.918 1421 K CB 0.635 33.201 32.500 0.110 0.000 1.055 1421 K HN 0.391 nan 8.250 nan 0.000 0.477 1422 V N 6.933 126.911 119.914 0.106 0.000 2.364 1422 V HA 0.198 4.321 4.120 0.004 0.000 0.272 1422 V C 0.204 176.355 176.094 0.094 0.000 1.036 1422 V CA -0.745 61.621 62.300 0.110 0.000 0.880 1422 V CB 0.703 32.588 31.823 0.103 0.000 0.991 1422 V HN 0.724 nan 8.190 nan 0.000 0.460 1423 L N 7.671 128.953 121.223 0.099 0.000 2.439 1423 L HA 0.341 4.683 4.340 0.004 0.000 0.269 1423 L C -1.835 175.075 176.870 0.068 0.000 1.179 1423 L CA -1.476 53.411 54.840 0.078 0.000 0.828 1423 L CB 0.705 42.813 42.059 0.082 0.000 1.106 1423 L HN 0.457 nan 8.230 nan 0.000 0.467 1424 P HA 0.287 nan 4.420 nan 0.000 0.284 1424 P C 0.093 177.392 177.300 -0.003 0.000 1.343 1424 P CA 0.255 63.370 63.100 0.025 0.000 0.826 1424 P CB 1.004 32.710 31.700 0.010 0.000 0.956 1425 G N 3.319 112.125 108.800 0.009 0.000 2.610 1425 G HA2 -0.131 3.832 3.960 0.004 0.000 0.304 1425 G HA3 -0.131 3.832 3.960 0.004 0.000 0.304 1425 G C -0.103 174.793 174.900 -0.007 0.000 1.309 1425 G CA -0.265 44.783 45.100 -0.086 0.000 0.906 1425 G HN 0.797 nan 8.290 nan 0.000 0.521 1426 H N -1.661 117.431 119.070 0.036 0.000 2.865 1426 H HA 0.514 5.073 4.556 0.006 0.000 0.247 1426 H C 0.514 175.818 175.328 -0.041 0.000 1.181 1426 H CA 0.351 56.443 56.048 0.073 0.000 0.975 1426 H CB -0.252 29.560 29.762 0.082 0.000 1.899 1426 H HN 0.443 nan 8.280 nan 0.000 0.651 1427 S N 1.198 116.763 115.700 -0.224 0.000 2.562 1427 S HA 0.028 4.501 4.470 0.004 0.000 0.281 1427 S C 1.768 175.979 174.600 -0.648 0.000 1.333 1427 S CA -0.221 57.796 58.200 -0.305 0.000 1.052 1427 S CB 1.970 65.019 63.200 -0.253 0.000 0.884 1427 S HN 0.213 nan 8.310 nan 0.000 0.506 1428 V N 4.870 124.330 119.914 -0.757 0.000 2.324 1428 V HA -0.160 3.962 4.120 0.004 0.000 0.250 1428 V C -0.862 174.741 176.094 -0.818 0.000 1.060 1428 V CA 1.747 63.319 62.300 -1.214 0.000 1.042 1428 V CB -1.736 29.788 31.823 -0.499 0.000 0.650 1428 V HN 0.699 nan 8.190 nan 0.000 0.450 1429 P HA -0.125 nan 4.420 nan 0.000 0.220 1429 P C 1.479 178.663 177.300 -0.194 0.000 1.144 1429 P CA 1.103 64.059 63.100 -0.240 0.000 0.800 1429 P CB -0.083 31.516 31.700 -0.168 0.000 0.772 1430 L N -2.952 118.122 121.223 -0.250 0.000 2.478 1430 L HA 0.007 4.350 4.340 0.004 0.000 0.223 1430 L C 1.864 178.776 176.870 0.070 0.000 1.140 1430 L CA 1.170 55.960 54.840 -0.083 0.000 0.842 1430 L CB -1.439 40.592 42.059 -0.046 0.000 0.953 1430 L HN -0.087 nan 8.230 nan 0.000 0.452 1431 F N 0.868 120.792 119.950 -0.044 0.000 2.216 1431 F HA -0.177 4.353 4.527 0.004 0.000 0.300 1431 F C 2.308 178.063 175.800 -0.076 0.000 1.085 1431 F CA 0.988 58.949 58.000 -0.066 0.000 1.326 1431 F CB -1.051 37.905 39.000 -0.073 0.000 1.027 1431 F HN 0.285 nan 8.300 nan 0.000 0.497 1432 K N 0.566 121.034 120.400 0.113 0.000 2.283 1432 K HA -0.181 4.141 4.320 0.004 0.000 0.202 1432 K C 1.743 178.353 176.600 0.017 0.000 1.048 1432 K CA 1.725 58.034 56.287 0.036 0.000 0.948 1432 K CB -0.425 32.081 32.500 0.011 0.000 0.742 1432 K HN 0.313 nan 8.250 nan 0.000 0.458 1433 E N 0.638 120.857 120.200 0.032 0.000 2.400 1433 E HA 0.092 4.445 4.350 0.004 0.000 0.195 1433 E C -0.238 176.381 176.600 0.033 0.000 1.012 1433 E CA -0.051 56.366 56.400 0.028 0.000 0.875 1433 E CB 0.363 30.082 29.700 0.032 0.000 0.859 1433 E HN 0.447 nan 8.360 nan 0.000 0.498 1434 A N 0.437 123.279 122.820 0.037 0.000 2.354 1434 A HA 0.218 4.540 4.320 0.004 0.000 0.269 1434 A C 0.997 178.533 177.584 -0.080 0.000 1.109 1434 A CA 0.075 52.120 52.037 0.014 0.000 0.800 1434 A CB 0.752 19.774 19.000 0.037 0.000 1.045 1434 A HN 0.267 nan 8.150 nan 0.000 0.489 1435 T N -0.617 113.888 114.554 -0.081 0.000 3.034 1435 T HA 0.237 4.589 4.350 0.004 0.000 0.248 1435 T C 0.392 174.772 174.700 -0.533 0.000 1.040 1435 T CA 0.838 62.788 62.100 -0.249 0.000 1.107 1435 T CB -0.259 68.556 68.868 -0.089 0.000 0.932 1435 T HN 0.701 nan 8.240 nan 0.000 0.474 1436 H N -0.176 118.696 119.070 -0.329 0.000 2.717 1436 H HA 0.735 5.293 4.556 0.004 0.000 0.366 1436 H C -1.435 173.569 175.328 -0.540 0.000 1.132 1436 H CA -0.850 54.856 56.048 -0.571 0.000 1.180 1436 H CB 2.211 31.446 29.762 -0.879 0.000 1.678 1436 H HN 0.184 nan 8.280 nan 0.000 0.537 1437 L N 3.519 124.412 121.223 -0.550 0.000 2.376 1437 L HA 0.532 4.875 4.340 0.004 0.000 0.275 1437 L C -1.630 174.943 176.870 -0.496 0.000 0.987 1437 L CA -0.644 53.965 54.840 -0.385 0.000 0.828 1437 L CB 0.540 42.411 42.059 -0.314 0.000 1.249 1437 L HN 0.463 nan 8.230 nan 0.000 0.409 1438 F N 2.967 122.876 119.950 -0.069 0.000 2.480 1438 F HA 0.678 5.207 4.527 0.003 0.000 0.329 1438 F C 0.384 176.125 175.800 -0.097 0.000 1.091 1438 F CA -0.397 57.537 58.000 -0.109 0.000 0.972 1438 F CB 2.188 41.074 39.000 -0.191 0.000 1.150 1438 F HN 0.370 nan 8.300 nan 0.000 0.467 1439 S N 0.563 116.323 115.700 0.100 0.000 2.564 1439 S HA 0.471 4.943 4.470 0.004 0.000 0.274 1439 S C -0.944 173.650 174.600 -0.010 0.000 1.124 1439 S CA -0.721 57.497 58.200 0.030 0.000 0.869 1439 S CB 1.241 64.496 63.200 0.090 0.000 1.105 1439 S HN 0.703 nan 8.310 nan 0.000 0.472 1440 D N 2.821 123.186 120.400 -0.059 0.000 2.599 1440 D HA 0.285 4.927 4.640 0.004 0.000 0.249 1440 D C 0.106 176.391 176.300 -0.025 0.000 1.313 1440 D CA -0.151 53.834 54.000 -0.024 0.000 0.815 1440 D CB -0.288 40.505 40.800 -0.012 0.000 1.077 1440 D HN 0.361 nan 8.370 nan 0.000 0.492 1451 V N 1.496 121.175 119.914 -0.391 0.000 2.398 1451 V HA 0.585 4.708 4.120 0.004 0.000 0.286 1451 V C -0.608 175.408 176.094 -0.131 0.000 1.026 1451 V CA -1.004 61.074 62.300 -0.369 0.000 0.868 1451 V CB 1.602 32.931 31.823 -0.822 0.000 0.982 1451 V HN 0.158 nan 8.190 nan 0.000 0.443 1452 N N 7.085 125.819 118.700 0.057 0.000 2.739 1452 N HA 0.166 4.909 4.740 0.004 0.000 0.266 1452 N C 1.074 176.614 175.510 0.049 0.000 1.168 1452 N CA -0.182 52.917 53.050 0.082 0.000 1.055 1452 N CB 0.340 38.911 38.487 0.140 0.000 1.393 1452 N HN 0.682 nan 8.380 nan 0.000 0.514 1453 I N 0.891 121.415 120.570 -0.077 0.000 2.226 1453 I HA -0.225 3.947 4.170 0.004 0.000 0.245 1453 I C 2.067 178.074 176.117 -0.184 0.000 1.100 1453 I CA 0.827 62.022 61.300 -0.174 0.000 1.374 1453 I CB -1.178 36.743 38.000 -0.131 0.000 1.057 1453 I HN 0.390 nan 8.210 nan 0.000 0.413 1454 A N 0.549 123.308 122.820 -0.101 0.000 1.972 1454 A HA -0.235 4.088 4.320 0.004 0.000 0.219 1454 A C 2.252 179.786 177.584 -0.083 0.000 1.169 1454 A CA 1.819 53.804 52.037 -0.087 0.000 0.635 1454 A CB -0.509 18.462 19.000 -0.049 0.000 0.810 1454 A HN 0.393 nan 8.150 nan 0.000 0.446 1455 E N 0.309 120.489 120.200 -0.032 0.000 2.072 1455 E HA -0.050 4.302 4.350 0.004 0.000 0.191 1455 E C 2.062 178.636 176.600 -0.043 0.000 0.985 1455 E CA 1.550 57.981 56.400 0.051 0.000 0.801 1455 E CB -0.467 29.366 29.700 0.221 0.000 0.750 1455 E HN 0.464 nan 8.360 nan 0.000 0.452 1456 A N 0.791 123.363 122.820 -0.414 0.000 1.877 1456 A HA -0.058 4.264 4.320 0.004 0.000 0.216 1456 A C 2.454 179.788 177.584 -0.417 0.000 1.186 1456 A CA 2.160 53.704 52.037 -0.821 0.000 0.620 1456 A CB -1.103 17.015 19.000 -1.471 0.000 0.822 1456 A HN 0.374 nan 8.150 nan 0.000 0.443 1457 A N -0.099 122.529 122.820 -0.321 0.000 1.940 1457 A HA 0.127 4.450 4.320 0.004 0.000 0.219 1457 A C 2.449 179.930 177.584 -0.173 0.000 1.176 1457 A CA 2.087 53.984 52.037 -0.233 0.000 0.631 1457 A CB -1.006 17.889 19.000 -0.176 0.000 0.814 1457 A HN 1.160 nan 8.150 nan 0.000 0.446 1458 A N -1.155 121.588 122.820 -0.130 0.000 2.070 1458 A HA -0.157 4.166 4.320 0.004 0.000 0.220 1458 A C 1.890 179.420 177.584 -0.089 0.000 1.159 1458 A CA 1.494 53.479 52.037 -0.087 0.000 0.656 1458 A CB -0.358 18.612 19.000 -0.050 0.000 0.800 1458 A HN 0.667 nan 8.150 nan 0.000 0.453 1459 Q N -0.928 118.805 119.800 -0.112 0.000 2.220 1459 Q HA 0.086 4.428 4.340 0.004 0.000 0.205 1459 Q C -0.435 175.462 176.000 -0.173 0.000 0.865 1459 Q CA -0.237 55.503 55.803 -0.106 0.000 0.960 1459 Q CB 0.324 29.028 28.738 -0.056 0.000 1.097 1459 Q HN 0.651 nan 8.270 nan 0.000 0.493 1460 N N -0.506 118.063 118.700 -0.219 0.000 2.782 1460 N HA -0.143 4.600 4.740 0.004 0.000 0.251 1460 N C -0.664 174.561 175.510 -0.475 0.000 1.101 1460 N CA 0.491 53.357 53.050 -0.307 0.000 0.764 1460 N CB -1.689 36.642 38.487 -0.260 0.000 1.122 1460 N HN 0.046 nan 8.380 nan 0.000 0.561 1461 V N 1.497 121.151 119.914 -0.434 0.000 2.637 1461 V HA -0.017 4.105 4.120 0.004 0.000 0.296 1461 V C 0.708 176.463 176.094 -0.566 0.000 1.046 1461 V CA -0.099 61.891 62.300 -0.518 0.000 1.066 1461 V CB 0.021 31.578 31.823 -0.444 0.000 0.968 1461 V HN 0.072 nan 8.190 nan 0.000 0.483 1462 Y N 3.047 123.029 120.300 -0.530 0.000 2.650 1462 Y HA 0.154 4.706 4.550 0.004 0.000 0.342 1462 Y C 0.730 176.306 175.900 -0.540 0.000 1.110 1462 Y CA -0.353 57.412 58.100 -0.558 0.000 1.438 1462 Y CB 0.050 38.041 38.460 -0.781 0.000 1.181 1462 Y HN 0.530 nan 8.280 nan 0.000 0.526 1463 C N 6.871 126.018 119.300 -0.255 0.000 2.203 1463 C HA 0.614 5.077 4.460 0.004 0.000 0.325 1463 C C 0.018 174.899 174.990 -0.181 0.000 1.156 1463 C CA -1.132 57.730 59.018 -0.260 0.000 1.597 1463 C CB -1.800 25.805 27.740 -0.225 0.000 2.148 1463 C HN 0.656 nan 8.230 nan 0.000 0.472 1464 L N 2.524 123.621 121.223 -0.209 0.000 2.388 1464 L HA 0.590 4.932 4.340 0.004 0.000 0.264 1464 L C 0.219 177.172 176.870 0.138 0.000 0.998 1464 L CA -0.848 53.961 54.840 -0.051 0.000 0.817 1464 L CB 1.395 43.355 42.059 -0.164 0.000 1.338 1464 L HN 0.520 nan 8.230 nan 0.000 0.414 1465 R N -0.070 120.561 120.500 0.219 0.000 2.679 1465 R HA 0.048 4.390 4.340 0.004 0.000 0.268 1465 R C 1.211 177.683 176.300 0.286 0.000 1.044 1465 R CA 0.484 56.722 56.100 0.229 0.000 1.105 1465 R CB 0.755 31.202 30.300 0.245 0.000 0.989 1465 R HN 0.808 nan 8.270 nan 0.000 0.447 1466 T N -1.075 113.545 114.554 0.111 0.000 2.897 1466 T HA -0.163 4.190 4.350 0.004 0.000 0.271 1466 T C 1.207 175.926 174.700 0.032 0.000 1.084 1466 T CA 1.211 63.248 62.100 -0.105 0.000 1.123 1466 T CB -0.108 68.528 68.868 -0.387 0.000 0.865 1466 T HN 0.558 nan 8.240 nan 0.000 0.496 1467 E N 0.403 120.718 120.200 0.191 0.000 2.209 1467 E HA -0.087 4.265 4.350 0.004 0.000 0.196 1467 E C 1.560 178.289 176.600 0.216 0.000 0.993 1467 E CA 0.870 57.422 56.400 0.252 0.000 0.819 1467 E CB -0.624 29.287 29.700 0.352 0.000 0.745 1467 E HN 0.754 nan 8.360 nan 0.000 0.477 1468 Y N 0.628 120.921 120.300 -0.012 0.000 2.207 1468 Y HA -0.241 4.311 4.550 0.002 0.000 0.287 1468 Y C 1.686 177.538 175.900 -0.080 0.000 1.156 1468 Y CA 1.456 59.331 58.100 -0.375 0.000 1.182 1468 Y CB -0.110 38.148 38.460 -0.336 0.000 0.979 1468 Y HN 0.021 nan 8.280 nan 0.000 0.521 1469 I N -0.188 120.320 120.570 -0.103 0.000 2.142 1469 I HA -0.349 3.824 4.170 0.004 0.000 0.240 1469 I C 2.690 178.811 176.117 0.007 0.000 1.078 1469 I CA 1.396 62.596 61.300 -0.166 0.000 1.343 1469 I CB -0.805 36.963 38.000 -0.387 0.000 1.046 1469 I HN 0.302 nan 8.210 nan 0.000 0.405 1470 A N 0.371 123.210 122.820 0.031 0.000 1.898 1470 A HA -0.218 4.105 4.320 0.004 0.000 0.216 1470 A C 1.928 179.539 177.584 0.045 0.000 1.181 1470 A CA 2.031 54.101 52.037 0.055 0.000 0.620 1470 A CB -0.597 18.442 19.000 0.065 0.000 0.819 1470 A HN 0.347 nan 8.150 nan 0.000 0.442 1471 D N -1.772 118.646 120.400 0.029 0.000 2.178 1471 D HA -0.130 4.512 4.640 0.004 0.000 0.202 1471 D C 1.584 177.864 176.300 -0.033 0.000 0.974 1471 D CA 1.181 55.200 54.000 0.031 0.000 0.841 1471 D CB -0.444 40.422 40.800 0.109 0.000 0.953 1471 D HN 0.606 nan 8.370 nan 0.000 0.478 1472 Y N 1.060 121.192 120.300 -0.280 0.000 2.207 1472 Y HA -0.149 4.402 4.550 0.003 0.000 0.287 1472 Y C 2.027 177.918 175.900 -0.016 0.000 1.156 1472 Y CA 1.330 59.284 58.100 -0.244 0.000 1.182 1472 Y CB -0.129 38.120 38.460 -0.353 0.000 0.979 1472 Y HN -0.058 nan 8.280 nan 0.000 0.521 1473 L N -1.082 120.181 121.223 0.066 0.000 2.162 1473 L HA -0.153 4.190 4.340 0.004 0.000 0.205 1473 L C 2.245 179.209 176.870 0.158 0.000 1.086 1473 L CA 1.029 55.895 54.840 0.043 0.000 0.778 1473 L CB -0.326 41.662 42.059 -0.118 0.000 0.928 1473 L HN 0.249 nan 8.230 nan 0.000 0.446 1474 M N -1.079 118.569 119.600 0.079 0.000 2.492 1474 M HA -0.058 4.424 4.480 0.004 0.000 0.262 1474 M C 0.179 176.508 176.300 0.049 0.000 1.090 1474 M CA 1.058 56.404 55.300 0.076 0.000 1.110 1474 M CB 0.207 32.839 32.600 0.053 0.000 1.407 1474 M HN 0.179 nan 8.290 nan 0.000 0.470 1475 Q N 0.150 119.961 119.800 0.018 0.000 2.331 1475 Q HA 0.154 4.497 4.340 0.004 0.000 0.267 1475 Q C 0.395 176.352 176.000 -0.072 0.000 1.006 1475 Q CA -0.553 55.241 55.803 -0.014 0.000 0.818 1475 Q CB 1.861 30.602 28.738 0.006 0.000 1.276 1475 Q HN 0.059 nan 8.270 nan 0.000 0.450 1476 E N 0.974 121.124 120.200 -0.083 0.000 2.068 1476 E HA -0.148 4.205 4.350 0.004 0.000 0.207 1476 E C -0.182 176.349 176.600 -0.115 0.000 1.032 1476 E CA 1.387 57.710 56.400 -0.129 0.000 0.839 1476 E CB 0.166 29.807 29.700 -0.099 0.000 0.758 1476 E HN 0.410 nan 8.360 nan 0.000 0.457 1477 S N 2.286 117.950 115.700 -0.061 0.000 2.622 1477 S HA 0.291 4.763 4.470 0.004 0.000 0.283 1477 S C -2.314 172.290 174.600 0.007 0.000 1.197 1477 S CA -1.216 56.966 58.200 -0.031 0.000 1.146 1477 S CB 1.791 64.988 63.200 -0.006 0.000 1.007 1477 S HN 0.065 nan 8.310 nan 0.000 0.478 1478 P HA 0.338 nan 4.420 nan 0.000 0.272 1478 P C -2.642 174.755 177.300 0.161 0.000 1.223 1478 P CA -1.248 61.892 63.100 0.067 0.000 0.784 1478 P CB -0.614 31.090 31.700 0.007 0.000 0.923 1479 P HA 0.103 nan 4.420 nan 0.000 0.271 1479 P C -0.075 177.456 177.300 0.384 0.000 1.233 1479 P CA 0.007 63.294 63.100 0.312 0.000 0.789 1479 P CB 0.087 32.002 31.700 0.359 0.000 0.951 1480 H N -0.416 118.798 119.070 0.240 0.000 2.972 1480 H HA -0.003 4.555 4.556 0.003 0.000 0.343 1480 H C 1.457 176.944 175.328 0.265 0.000 1.054 1480 H CA 0.084 56.252 56.048 0.201 0.000 1.412 1480 H CB 0.641 30.476 29.762 0.121 0.000 1.385 1480 H HN 0.176 nan 8.280 nan 0.000 0.600 1481 V N 1.458 121.490 119.914 0.196 0.000 2.453 1481 V HA -0.245 3.877 4.120 0.004 0.000 0.252 1481 V C 1.614 177.842 176.094 0.222 0.000 1.068 1481 V CA 2.123 64.447 62.300 0.039 0.000 1.070 1481 V CB -0.543 31.000 31.823 -0.468 0.000 0.664 1481 V HN 0.853 nan 8.190 nan 0.000 0.461 1482 E N 1.157 121.572 120.200 0.359 0.000 2.219 1482 E HA -0.246 4.107 4.350 0.004 0.000 0.198 1482 E C 1.887 178.552 176.600 0.110 0.000 0.998 1482 E CA 1.740 58.233 56.400 0.156 0.000 0.818 1482 E CB -0.496 29.203 29.700 -0.002 0.000 0.741 1482 E HN 0.831 nan 8.360 nan 0.000 0.477 1483 N N -0.712 118.091 118.700 0.171 0.000 2.550 1483 N HA -0.089 4.654 4.740 0.004 0.000 0.186 1483 N C 0.380 175.770 175.510 -0.200 0.000 1.110 1483 N CA 0.466 53.504 53.050 -0.021 0.000 0.912 1483 N CB 0.202 38.652 38.487 -0.061 0.000 0.968 1483 N HN 0.210 nan 8.380 nan 0.000 0.448 1484 Y N -0.686 119.651 120.300 0.062 0.000 2.641 1484 Y HA 0.309 4.861 4.550 0.003 0.000 0.248 1484 Y C 0.231 176.133 175.900 0.004 0.000 1.170 1484 Y CA -1.026 57.111 58.100 0.061 0.000 1.201 1484 Y CB 0.147 38.676 38.460 0.115 0.000 1.232 1484 Y HN -0.051 nan 8.280 nan 0.000 0.537 1485 C N 2.646 122.000 119.300 0.091 0.000 2.634 1485 C HA 0.114 4.577 4.460 0.004 0.000 0.418 1485 C C 0.980 175.978 174.990 0.014 0.000 1.373 1485 C CA -0.706 58.328 59.018 0.027 0.000 1.756 1485 C CB -1.113 26.630 27.740 0.005 0.000 2.589 1485 C HN 0.323 nan 8.230 nan 0.000 0.602 1486 L N 6.157 127.376 121.223 -0.007 0.000 2.473 1486 L HA 0.130 4.473 4.340 0.004 0.000 0.268 1486 L C -1.132 175.727 176.870 -0.020 0.000 1.215 1486 L CA -0.986 53.849 54.840 -0.009 0.000 0.823 1486 L CB 0.142 42.186 42.059 -0.025 0.000 1.099 1486 L HN 0.450 nan 8.230 nan 0.000 0.483 1487 P HA -0.189 nan 4.420 nan 0.000 0.215 1487 P C 0.864 178.148 177.300 -0.027 0.000 1.157 1487 P CA 1.282 64.372 63.100 -0.017 0.000 0.874 1487 P CB 0.206 31.900 31.700 -0.010 0.000 0.790 1488 E N -0.834 119.346 120.200 -0.035 0.000 2.338 1488 E HA -0.034 4.319 4.350 0.004 0.000 0.197 1488 E C 1.799 178.363 176.600 -0.059 0.000 1.007 1488 E CA 1.077 57.450 56.400 -0.045 0.000 0.849 1488 E CB -0.746 28.923 29.700 -0.052 0.000 0.774 1488 E HN 0.216 nan 8.360 nan 0.000 0.506 1489 A N 0.619 123.400 122.820 -0.065 0.000 2.238 1489 A HA 0.117 4.439 4.320 0.004 0.000 0.210 1489 A C 0.594 178.145 177.584 -0.055 0.000 1.179 1489 A CA -0.247 51.744 52.037 -0.076 0.000 0.827 1489 A CB 0.080 19.022 19.000 -0.097 0.000 0.856 1489 A HN 0.053 nan 8.150 nan 0.000 0.488 1490 I N 2.078 122.623 120.570 -0.041 0.000 2.598 1490 I HA 0.081 4.254 4.170 0.004 0.000 0.284 1490 I C 1.363 177.460 176.117 -0.034 0.000 1.140 1490 I CA 0.846 62.126 61.300 -0.033 0.000 1.420 1490 I CB -0.833 37.151 38.000 -0.026 0.000 1.387 1490 I HN 0.573 nan 8.210 nan 0.000 0.553 1491 S N 0.000 115.680 115.700 -0.033 0.000 2.498 1491 S HA 0.000 4.473 4.470 0.004 0.000 0.327 1491 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 1491 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 1491 S HN 0.000 nan 8.310 nan 0.000 0.517