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 3pjp_1_B DATA FIRST_RESID 1250 DATA SEQUENCE HRVINHPYYF PFNGKQAEDY LRSKERGDFV IRQSSRGDDH LAITWKLDKD DATA SEQUENCE LFQHVDIQEL EKENPLALGK VLVVEGQRYH DLDQIIVEYL QNKIRLLNEL DATA SEQUENCE TSNEKFKAGT KKEVVKFIED YSKVNPKKSV YYFSLNYENP GWFYLIFKLN DATA SEQUENCE AESKLYIWNV KLTHTGFFLV NYNYPTVIQL CNGFKTLLKS SNTRN 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 1250 H HA 0.000 nan 4.556 nan 0.000 0.296 1250 H C 0.000 175.364 175.328 0.059 0.000 0.993 1250 H CA 0.000 56.080 56.048 0.053 0.000 1.023 1250 H CB 0.000 29.799 29.762 0.062 0.000 1.292 1251 R N 3.122 123.527 120.500 -0.157 0.000 2.585 1251 R HA 0.283 4.628 4.340 0.009 0.000 0.275 1251 R C -1.000 175.434 176.300 0.223 0.000 1.018 1251 R CA -0.068 56.030 56.100 -0.004 0.000 1.072 1251 R CB 0.330 30.568 30.300 -0.104 0.000 0.953 1251 R HN 0.219 nan 8.270 nan 0.000 0.419 1252 V N 6.770 126.715 119.914 0.052 0.000 2.384 1252 V HA 0.330 4.455 4.120 0.009 0.000 0.287 1252 V C 0.059 175.967 176.094 -0.310 0.000 1.020 1252 V CA -0.747 61.532 62.300 -0.034 0.000 0.850 1252 V CB 1.595 33.416 31.823 -0.005 0.000 0.987 1252 V HN 0.618 nan 8.190 nan 0.000 0.436 1253 I N 3.897 123.985 120.570 -0.804 0.000 2.377 1253 I HA 0.343 4.518 4.170 0.009 0.000 0.293 1253 I C 0.338 176.228 176.117 -0.380 0.000 0.987 1253 I CA -0.441 60.435 61.300 -0.708 0.000 1.185 1253 I CB 1.578 38.928 38.000 -1.083 0.000 1.341 1253 I HN 0.643 nan 8.210 nan 0.000 0.455 1254 N N 6.056 124.652 118.700 -0.175 0.000 2.549 1254 N HA 0.127 4.872 4.740 0.009 0.000 0.267 1254 N C -0.441 175.081 175.510 0.020 0.000 1.182 1254 N CA 0.089 53.093 53.050 -0.077 0.000 1.019 1254 N CB 0.109 38.558 38.487 -0.063 0.000 1.380 1254 N HN 0.432 nan 8.380 nan 0.000 0.505 1255 H N 1.281 120.310 119.070 -0.067 0.000 3.086 1255 H HA 0.147 4.709 4.556 0.009 0.000 0.353 1255 H C -2.228 173.086 175.328 -0.023 0.000 1.134 1255 H CA -1.563 54.490 56.048 0.008 0.000 1.248 1255 H CB 2.243 32.058 29.762 0.089 0.000 1.878 1255 H HN 0.195 nan 8.280 nan 0.000 0.527 1256 P HA -0.097 nan 4.420 nan 0.000 0.219 1256 P C 0.351 177.471 177.300 -0.301 0.000 1.146 1256 P CA 1.315 64.243 63.100 -0.287 0.000 0.808 1256 P CB 0.038 31.523 31.700 -0.359 0.000 0.779 1257 Y N -3.847 116.615 120.300 0.270 0.000 2.507 1257 Y HA 0.206 4.761 4.550 0.009 0.000 0.254 1257 Y C 0.653 176.674 175.900 0.202 0.000 1.171 1257 Y CA -0.773 57.454 58.100 0.211 0.000 1.238 1257 Y CB -0.453 38.063 38.460 0.093 0.000 1.148 1257 Y HN -0.095 nan 8.280 nan 0.000 0.525 1258 Y N 0.807 121.129 120.300 0.036 0.000 2.335 1258 Y HA 0.435 4.990 4.550 0.008 0.000 0.331 1258 Y C -1.169 174.435 175.900 -0.492 0.000 1.094 1258 Y CA -0.805 57.251 58.100 -0.073 0.000 1.253 1258 Y CB 0.185 38.625 38.460 -0.033 0.000 1.203 1258 Y HN -0.077 nan 8.280 nan 0.000 0.508 1259 F N 6.740 126.113 119.950 -0.962 0.000 2.569 1259 F HA 0.353 4.885 4.527 0.008 0.000 0.312 1259 F C -2.100 172.930 175.800 -1.282 0.000 1.109 1259 F CA -2.323 54.969 58.000 -1.180 0.000 0.919 1259 F CB 2.065 39.972 39.000 -1.821 0.000 1.211 1259 F HN 0.394 nan 8.300 nan 0.000 0.446 1260 P HA 0.051 nan 4.420 nan 0.000 0.238 1260 P C -0.734 176.420 177.300 -0.243 0.000 1.714 1260 P CA 0.318 62.999 63.100 -0.699 0.000 0.908 1260 P CB -0.574 30.404 31.700 -1.203 0.000 1.893 1261 F N 1.852 121.707 119.950 -0.160 0.000 2.377 1261 F HA 0.256 4.788 4.527 0.008 0.000 0.328 1261 F C 1.402 177.193 175.800 -0.016 0.000 1.094 1261 F CA -1.529 56.417 58.000 -0.090 0.000 1.093 1261 F CB 0.394 39.322 39.000 -0.120 0.000 1.214 1261 F HN 0.060 nan 8.300 nan 0.000 0.518 1262 N N -0.181 118.634 118.700 0.190 0.000 2.405 1262 N HA 0.311 5.056 4.740 0.009 0.000 0.269 1262 N C 1.095 176.651 175.510 0.077 0.000 1.249 1262 N CA -0.091 53.021 53.050 0.103 0.000 0.974 1262 N CB -0.159 38.356 38.487 0.047 0.000 1.204 1262 N HN 0.578 nan 8.380 nan 0.000 0.565 1263 G N -0.299 108.515 108.800 0.022 0.000 2.491 1263 G HA2 -0.369 3.597 3.960 0.009 0.000 0.218 1263 G HA3 -0.369 3.597 3.960 0.009 0.000 0.218 1263 G C 1.375 176.288 174.900 0.021 0.000 1.180 1263 G CA 1.410 46.518 45.100 0.013 0.000 0.774 1263 G HN 0.678 nan 8.290 nan 0.000 0.562 1264 K N 0.659 121.023 120.400 -0.061 0.000 2.057 1264 K HA -0.054 4.272 4.320 0.009 0.000 0.207 1264 K C 2.596 179.089 176.600 -0.180 0.000 1.049 1264 K CA 1.667 57.895 56.287 -0.099 0.000 0.931 1264 K CB -0.498 31.953 32.500 -0.083 0.000 0.714 1264 K HN 0.461 nan 8.250 nan 0.000 0.440 1265 Q N -0.560 119.111 119.800 -0.214 0.000 2.124 1265 Q HA -0.080 4.266 4.340 0.009 0.000 0.202 1265 Q C 2.085 177.717 176.000 -0.614 0.000 0.977 1265 Q CA 1.545 57.080 55.803 -0.447 0.000 0.850 1265 Q CB -0.249 28.177 28.738 -0.520 0.000 0.901 1265 Q HN 0.446 nan 8.270 nan 0.000 0.429 1266 A N 1.387 124.013 122.820 -0.323 0.000 1.902 1266 A HA -0.237 4.088 4.320 0.009 0.000 0.217 1266 A C 1.845 179.279 177.584 -0.249 0.000 1.181 1266 A CA 1.512 53.468 52.037 -0.136 0.000 0.623 1266 A CB -0.393 18.673 19.000 0.110 0.000 0.818 1266 A HN 0.337 nan 8.150 nan 0.000 0.443 1267 E N -0.131 119.832 120.200 -0.394 0.000 2.077 1267 E HA -0.190 4.165 4.350 0.009 0.000 0.193 1267 E C 1.450 177.682 176.600 -0.613 0.000 0.989 1267 E CA 1.167 57.031 56.400 -0.892 0.000 0.800 1267 E CB -0.248 28.942 29.700 -0.851 0.000 0.746 1267 E HN 0.533 nan 8.360 nan 0.000 0.452 1268 D N 0.182 120.365 120.400 -0.362 0.000 2.117 1268 D HA -0.174 4.471 4.640 0.009 0.000 0.197 1268 D C 1.734 177.919 176.300 -0.192 0.000 0.987 1268 D CA 0.931 54.788 54.000 -0.237 0.000 0.829 1268 D CB -0.378 40.293 40.800 -0.215 0.000 0.961 1268 D HN 0.201 nan 8.370 nan 0.000 0.460 1269 Y N 1.125 121.205 120.300 -0.366 0.000 2.181 1269 Y HA -0.103 4.452 4.550 0.008 0.000 0.288 1269 Y C 2.055 177.867 175.900 -0.147 0.000 1.146 1269 Y CA 1.320 59.252 58.100 -0.279 0.000 1.164 1269 Y CB -0.213 38.035 38.460 -0.352 0.000 0.982 1269 Y HN -0.089 nan 8.280 nan 0.000 0.515 1270 L N -0.155 121.009 121.223 -0.099 0.000 2.492 1270 L HA -0.002 4.343 4.340 0.009 0.000 0.223 1270 L C 2.482 179.417 176.870 0.109 0.000 1.132 1270 L CA 0.455 55.294 54.840 -0.002 0.000 0.850 1270 L CB -0.408 41.750 42.059 0.166 0.000 0.966 1270 L HN 0.127 nan 8.230 nan 0.000 0.454 1271 R N 0.719 121.257 120.500 0.063 0.000 2.105 1271 R HA -0.182 4.163 4.340 0.009 0.000 0.239 1271 R C 2.165 178.526 176.300 0.102 0.000 1.135 1271 R CA 1.878 58.104 56.100 0.210 0.000 0.967 1271 R CB -0.027 30.341 30.300 0.114 0.000 0.861 1271 R HN 0.412 nan 8.270 nan 0.000 0.442 1272 S N -0.385 115.315 115.700 -0.000 0.000 2.575 1272 S HA 0.154 4.629 4.470 0.009 0.000 0.215 1272 S C 0.290 174.879 174.600 -0.020 0.000 0.966 1272 S CA -0.459 57.730 58.200 -0.018 0.000 0.911 1272 S CB 0.231 63.398 63.200 -0.055 0.000 0.780 1272 S HN 0.046 nan 8.310 nan 0.000 0.514 1273 K N 1.471 121.868 120.400 -0.005 0.000 2.488 1273 K HA 0.463 4.788 4.320 0.009 0.000 0.255 1273 K C 0.287 176.914 176.600 0.045 0.000 1.036 1273 K CA -0.392 55.899 56.287 0.008 0.000 0.990 1273 K CB 0.192 32.699 32.500 0.012 0.000 1.304 1273 K HN 0.214 nan 8.250 nan 0.000 0.505 1274 E N 1.225 121.463 120.200 0.064 0.000 2.232 1274 E HA 0.187 4.542 4.350 0.009 0.000 0.265 1274 E C -0.055 176.604 176.600 0.099 0.000 1.001 1274 E CA -0.859 55.582 56.400 0.068 0.000 0.870 1274 E CB 1.088 30.828 29.700 0.066 0.000 1.175 1274 E HN 0.319 nan 8.360 nan 0.000 0.407 1275 R N -0.094 120.458 120.500 0.085 0.000 2.538 1275 R HA 0.107 4.452 4.340 0.009 0.000 0.282 1275 R C 0.814 177.234 176.300 0.199 0.000 1.009 1275 R CA 1.474 57.648 56.100 0.124 0.000 1.063 1275 R CB -0.284 30.070 30.300 0.091 0.000 0.945 1275 R HN 0.757 nan 8.270 nan 0.000 0.414 1276 G N 2.951 111.956 108.800 0.341 0.000 2.234 1276 G HA2 -0.225 3.740 3.960 0.009 0.000 0.235 1276 G HA3 -0.225 3.740 3.960 0.009 0.000 0.235 1276 G C -0.297 174.820 174.900 0.363 0.000 0.997 1276 G CA 0.144 45.449 45.100 0.341 0.000 0.623 1276 G HN 0.679 nan 8.290 nan 0.000 0.514 1277 D N 0.801 121.391 120.400 0.318 0.000 2.399 1277 D HA 0.572 5.217 4.640 0.009 0.000 0.241 1277 D C 0.456 177.010 176.300 0.423 0.000 1.133 1277 D CA 0.971 55.145 54.000 0.290 0.000 0.890 1277 D CB 0.571 41.481 40.800 0.183 0.000 1.201 1277 D HN 0.598 nan 8.370 nan 0.000 0.432 1278 F N -0.912 119.140 119.950 0.170 0.000 2.711 1278 F HA 0.634 5.167 4.527 0.009 0.000 0.313 1278 F C -1.192 174.760 175.800 0.254 0.000 1.141 1278 F CA -1.217 56.906 58.000 0.206 0.000 0.941 1278 F CB 0.933 40.004 39.000 0.119 0.000 1.349 1278 F HN 0.153 nan 8.300 nan 0.000 0.464 1279 V N -0.111 120.009 119.914 0.343 0.000 3.040 1279 V HA 0.723 4.849 4.120 0.009 0.000 0.312 1279 V C -0.936 175.401 176.094 0.406 0.000 1.115 1279 V CA -1.129 61.354 62.300 0.304 0.000 0.998 1279 V CB 1.838 33.767 31.823 0.176 0.000 1.042 1279 V HN 0.928 nan 8.190 nan 0.000 0.433 1280 I N 3.307 124.093 120.570 0.359 0.000 2.437 1280 I HA 0.774 4.949 4.170 0.009 0.000 0.298 1280 I C 0.242 176.420 176.117 0.100 0.000 0.984 1280 I CA -0.623 60.842 61.300 0.275 0.000 1.214 1280 I CB 1.722 39.892 38.000 0.282 0.000 1.365 1280 I HN 0.975 nan 8.210 nan 0.000 0.469 1281 R N 3.899 124.461 120.500 0.104 0.000 2.766 1281 R HA 0.456 4.801 4.340 0.009 0.000 0.270 1281 R C -1.359 175.046 176.300 0.174 0.000 1.035 1281 R CA -1.096 54.964 56.100 -0.067 0.000 0.911 1281 R CB 1.127 31.444 30.300 0.028 0.000 1.243 1281 R HN 0.617 nan 8.270 nan 0.000 0.460 1282 Q N 1.052 120.969 119.800 0.195 0.000 2.368 1282 Q HA 0.378 4.723 4.340 0.009 0.000 0.237 1282 Q C -0.772 175.322 176.000 0.158 0.000 0.987 1282 Q CA -0.600 55.338 55.803 0.224 0.000 0.896 1282 Q CB 1.484 30.339 28.738 0.195 0.000 1.241 1282 Q HN 0.477 nan 8.270 nan 0.000 0.485 1283 S N 0.676 116.455 115.700 0.131 0.000 2.593 1283 S HA 0.283 4.758 4.470 0.009 0.000 0.297 1283 S C 0.489 175.117 174.600 0.046 0.000 1.112 1283 S CA -0.515 57.742 58.200 0.093 0.000 1.043 1283 S CB 1.626 64.894 63.200 0.114 0.000 1.054 1283 S HN 0.748 nan 8.310 nan 0.000 0.516 1284 S N 2.202 117.907 115.700 0.008 0.000 2.354 1284 S HA -0.047 4.428 4.470 0.009 0.000 0.219 1284 S C 1.009 175.598 174.600 -0.020 0.000 1.035 1284 S CA 1.158 59.354 58.200 -0.007 0.000 1.037 1284 S CB -0.217 62.967 63.200 -0.025 0.000 0.956 1284 S HN 0.710 nan 8.310 nan 0.000 0.428 1285 R N 0.638 121.104 120.500 -0.057 0.000 2.396 1285 R HA 0.467 4.813 4.340 0.009 0.000 0.292 1285 R C -1.052 175.208 176.300 -0.066 0.000 1.240 1285 R CA -0.014 56.055 56.100 -0.052 0.000 1.270 1285 R CB 0.184 30.451 30.300 -0.054 0.000 1.108 1285 R HN 0.394 nan 8.270 nan 0.000 0.573 1286 G N 3.023 111.834 108.800 0.018 0.000 1.853 1286 G HA2 -0.044 3.922 3.960 0.009 0.000 0.225 1286 G HA3 -0.044 3.922 3.960 0.009 0.000 0.225 1286 G C -0.526 174.460 174.900 0.144 0.000 1.960 1286 G CA -0.700 44.487 45.100 0.146 0.000 0.909 1286 G HN 0.491 nan 8.290 nan 0.000 0.599 1287 D N 1.147 121.598 120.400 0.084 0.000 2.392 1287 D HA -0.020 4.625 4.640 0.009 0.000 0.228 1287 D C 1.309 177.634 176.300 0.042 0.000 1.003 1287 D CA 1.299 55.325 54.000 0.044 0.000 0.917 1287 D CB 0.465 41.274 40.800 0.016 0.000 0.890 1287 D HN 0.641 nan 8.370 nan 0.000 0.532 1288 D N -0.997 119.446 120.400 0.071 0.000 2.593 1288 D HA -0.020 4.625 4.640 0.009 0.000 0.241 1288 D C 0.052 176.261 176.300 -0.152 0.000 1.257 1288 D CA -0.287 53.695 54.000 -0.031 0.000 0.828 1288 D CB -0.248 40.512 40.800 -0.065 0.000 1.049 1288 D HN 0.152 nan 8.370 nan 0.000 0.490 1289 H N 0.096 119.171 119.070 0.008 0.000 2.637 1289 H HA 0.511 5.072 4.556 0.008 0.000 0.363 1289 H C -0.288 175.061 175.328 0.035 0.000 1.131 1289 H CA -0.596 55.462 56.048 0.016 0.000 1.183 1289 H CB 2.606 32.379 29.762 0.018 0.000 1.637 1289 H HN -0.074 nan 8.280 nan 0.000 0.531 1290 L N 0.829 122.138 121.223 0.143 0.000 2.235 1290 L HA 0.844 5.189 4.340 0.009 0.000 0.260 1290 L C -0.175 176.779 176.870 0.140 0.000 1.025 1290 L CA -1.045 53.882 54.840 0.146 0.000 0.836 1290 L CB 1.821 43.950 42.059 0.115 0.000 1.395 1290 L HN 0.617 nan 8.230 nan 0.000 0.443 1291 A N 0.398 123.307 122.820 0.148 0.000 2.572 1291 A HA 0.803 5.128 4.320 0.009 0.000 0.295 1291 A C -1.407 176.272 177.584 0.159 0.000 1.072 1291 A CA -0.384 51.742 52.037 0.147 0.000 0.691 1291 A CB 1.490 20.599 19.000 0.181 0.000 1.291 1291 A HN 0.534 nan 8.150 nan 0.000 0.404 1292 I N 1.564 122.226 120.570 0.155 0.000 2.389 1292 I HA 0.375 4.550 4.170 0.009 0.000 0.288 1292 I C -0.365 175.918 176.117 0.276 0.000 0.999 1292 I CA -0.248 61.173 61.300 0.202 0.000 1.129 1292 I CB 2.277 40.328 38.000 0.086 0.000 1.288 1292 I HN 0.609 nan 8.210 nan 0.000 0.444 1293 T N 6.274 121.001 114.554 0.288 0.000 2.771 1293 T HA 0.456 4.811 4.350 0.009 0.000 0.281 1293 T C -0.845 174.072 174.700 0.360 0.000 0.982 1293 T CA -0.448 61.753 62.100 0.169 0.000 0.978 1293 T CB 0.610 69.499 68.868 0.036 0.000 0.930 1293 T HN 0.564 nan 8.240 nan 0.000 0.447 1294 W N 2.253 123.605 121.300 0.087 0.000 2.962 1294 W HA 0.653 5.317 4.660 0.007 0.000 0.341 1294 W C -1.343 175.289 176.519 0.187 0.000 1.155 1294 W CA -1.496 55.954 57.345 0.175 0.000 1.165 1294 W CB 1.241 30.784 29.460 0.139 0.000 1.435 1294 W HN 0.478 nan 8.180 nan 0.000 0.546 1295 K N 1.821 122.392 120.400 0.284 0.000 2.234 1295 K HA 0.346 4.671 4.320 0.009 0.000 0.277 1295 K C 0.013 176.494 176.600 -0.197 0.000 1.038 1295 K CA -0.400 55.891 56.287 0.006 0.000 0.888 1295 K CB 1.260 33.849 32.500 0.149 0.000 1.091 1295 K HN 0.459 nan 8.250 nan 0.000 0.467 1296 L N 2.582 123.495 121.223 -0.516 0.000 2.253 1296 L HA 0.255 4.600 4.340 0.009 0.000 0.205 1296 L C 0.631 177.360 176.870 -0.235 0.000 1.078 1296 L CA 0.996 55.575 54.840 -0.435 0.000 0.805 1296 L CB 0.110 41.818 42.059 -0.585 0.000 0.963 1296 L HN 0.789 nan 8.230 nan 0.000 0.459 1297 D N -2.150 118.074 120.400 -0.294 0.000 2.809 1297 D HA 0.031 4.676 4.640 0.009 0.000 0.336 1297 D C -1.191 174.974 176.300 -0.224 0.000 1.367 1297 D CA -0.634 53.267 54.000 -0.167 0.000 0.815 1297 D CB 1.351 42.105 40.800 -0.075 0.000 1.381 1297 D HN -0.214 nan 8.370 nan 0.000 0.471 1298 K N 1.023 121.371 120.400 -0.087 0.000 2.466 1298 K HA -0.045 4.280 4.320 0.009 0.000 0.278 1298 K C -0.532 175.985 176.600 -0.139 0.000 1.048 1298 K CA 0.602 56.839 56.287 -0.085 0.000 1.088 1298 K CB 0.040 32.533 32.500 -0.011 0.000 0.884 1298 K HN 0.288 nan 8.250 nan 0.000 0.478 1299 D N 1.592 121.872 120.400 -0.200 0.000 2.792 1299 D HA -0.236 4.410 4.640 0.009 0.000 0.231 1299 D C -0.824 175.280 176.300 -0.326 0.000 1.160 1299 D CA 0.959 54.885 54.000 -0.123 0.000 0.697 1299 D CB -0.691 40.150 40.800 0.069 0.000 1.070 1299 D HN 0.288 nan 8.370 nan 0.000 0.426 1300 L N 0.450 121.187 121.223 -0.809 0.000 2.372 1300 L HA 0.525 4.870 4.340 0.009 0.000 0.273 1300 L C -1.278 175.019 176.870 -0.956 0.000 0.989 1300 L CA -0.567 53.926 54.840 -0.578 0.000 0.841 1300 L CB 0.925 42.796 42.059 -0.314 0.000 1.225 1300 L HN -0.099 nan 8.230 nan 0.000 0.414 1301 F N 2.551 122.387 119.950 -0.189 0.000 2.565 1301 F HA 0.592 5.124 4.527 0.008 0.000 0.313 1301 F C -0.079 175.484 175.800 -0.396 0.000 1.091 1301 F CA -0.606 57.196 58.000 -0.329 0.000 0.915 1301 F CB 1.942 40.790 39.000 -0.253 0.000 1.208 1301 F HN 0.410 nan 8.300 nan 0.000 0.453 1302 Q N 2.328 121.858 119.800 -0.451 0.000 2.309 1302 Q HA 0.368 4.714 4.340 0.009 0.000 0.264 1302 Q C -1.535 174.322 176.000 -0.238 0.000 1.008 1302 Q CA -0.717 54.896 55.803 -0.317 0.000 0.853 1302 Q CB 1.243 29.733 28.738 -0.413 0.000 1.314 1302 Q HN 0.689 nan 8.270 nan 0.000 0.448 1303 H N 2.806 121.940 119.070 0.106 0.000 2.595 1303 H HA 0.310 4.871 4.556 0.008 0.000 0.313 1303 H C -0.885 174.541 175.328 0.163 0.000 1.023 1303 H CA -0.434 55.703 56.048 0.148 0.000 1.218 1303 H CB 1.316 31.139 29.762 0.102 0.000 1.403 1303 H HN 0.331 nan 8.280 nan 0.000 0.477 1304 V N 3.553 123.630 119.914 0.273 0.000 2.407 1304 V HA -0.013 4.113 4.120 0.009 0.000 0.278 1304 V C 0.412 176.570 176.094 0.106 0.000 1.037 1304 V CA -0.607 61.803 62.300 0.183 0.000 0.900 1304 V CB 1.654 33.568 31.823 0.151 0.000 0.983 1304 V HN 0.708 nan 8.190 nan 0.000 0.459 1305 D N 4.374 124.821 120.400 0.079 0.000 2.264 1305 D HA 0.443 5.088 4.640 0.009 0.000 0.250 1305 D C -0.568 175.748 176.300 0.026 0.000 1.113 1305 D CA -0.033 54.020 54.000 0.088 0.000 0.871 1305 D CB 0.837 41.706 40.800 0.114 0.000 1.167 1305 D HN 0.434 nan 8.370 nan 0.000 0.447 1306 I N 3.084 123.683 120.570 0.049 0.000 2.389 1306 I HA 0.222 4.397 4.170 0.009 0.000 0.288 1306 I C -0.396 175.693 176.117 -0.047 0.000 0.999 1306 I CA -0.958 60.323 61.300 -0.031 0.000 1.129 1306 I CB 1.767 39.726 38.000 -0.069 0.000 1.288 1306 I HN 0.366 nan 8.210 nan 0.000 0.444 1307 Q N 5.992 125.716 119.800 -0.127 0.000 2.278 1307 Q HA 0.319 4.664 4.340 0.009 0.000 0.257 1307 Q C -0.907 174.960 176.000 -0.223 0.000 0.928 1307 Q CA -0.315 55.284 55.803 -0.339 0.000 0.932 1307 Q CB 1.260 29.835 28.738 -0.272 0.000 1.221 1307 Q HN 0.496 nan 8.270 nan 0.000 0.434 1308 E N 3.529 123.584 120.200 -0.243 0.000 2.283 1308 E HA 0.391 4.746 4.350 0.009 0.000 0.278 1308 E C -0.756 175.775 176.600 -0.114 0.000 1.027 1308 E CA -0.299 56.020 56.400 -0.134 0.000 0.843 1308 E CB 0.988 30.627 29.700 -0.103 0.000 1.062 1308 E HN 0.556 nan 8.360 nan 0.000 0.401 1309 L N 1.561 122.741 121.223 -0.073 0.000 2.301 1309 L HA 0.374 4.719 4.340 0.009 0.000 0.264 1309 L C 0.100 176.950 176.870 -0.034 0.000 1.016 1309 L CA -0.827 53.981 54.840 -0.053 0.000 0.821 1309 L CB 1.413 43.444 42.059 -0.047 0.000 1.346 1309 L HN 0.621 nan 8.230 nan 0.000 0.429 1310 E N -0.350 119.834 120.200 -0.026 0.000 2.416 1310 E HA -0.190 4.165 4.350 0.009 0.000 0.249 1310 E C -0.852 175.737 176.600 -0.017 0.000 1.124 1310 E CA 0.373 56.763 56.400 -0.017 0.000 0.732 1310 E CB -1.220 28.474 29.700 -0.009 0.000 1.286 1310 E HN 0.473 nan 8.360 nan 0.000 0.394 1311 K N 0.599 120.985 120.400 -0.022 0.000 2.322 1311 K HA 0.107 4.432 4.320 0.009 0.000 0.283 1311 K C 1.167 177.757 176.600 -0.017 0.000 1.042 1311 K CA -0.055 56.219 56.287 -0.022 0.000 0.958 1311 K CB 0.828 33.312 32.500 -0.026 0.000 0.984 1311 K HN 0.193 nan 8.250 nan 0.000 0.473 1312 E N 2.388 122.578 120.200 -0.016 0.000 2.153 1312 E HA -0.198 4.157 4.350 0.009 0.000 0.194 1312 E C -0.261 176.331 176.600 -0.013 0.000 0.988 1312 E CA 1.303 57.695 56.400 -0.013 0.000 0.811 1312 E CB 0.234 29.926 29.700 -0.013 0.000 0.746 1312 E HN 0.700 nan 8.360 nan 0.000 0.466 1313 N N -3.038 115.654 118.700 -0.015 0.000 2.934 1313 N HA 0.201 4.946 4.740 0.009 0.000 0.253 1313 N C -2.564 172.938 175.510 -0.015 0.000 1.466 1313 N CA -1.294 51.748 53.050 -0.013 0.000 0.858 1313 N CB 0.960 39.440 38.487 -0.013 0.000 1.459 1313 N HN -0.366 nan 8.380 nan 0.000 0.532 1314 P HA -0.011 nan 4.420 nan 0.000 0.221 1314 P C 0.528 177.818 177.300 -0.017 0.000 1.145 1314 P CA 1.057 64.150 63.100 -0.012 0.000 0.795 1314 P CB 0.214 31.909 31.700 -0.008 0.000 0.775 1315 L N -2.718 118.494 121.223 -0.019 0.000 2.585 1315 L HA 0.237 4.582 4.340 0.009 0.000 0.226 1315 L C 1.086 177.938 176.870 -0.031 0.000 1.113 1315 L CA -0.420 54.405 54.840 -0.025 0.000 0.876 1315 L CB -0.272 41.773 42.059 -0.023 0.000 1.072 1315 L HN -0.143 nan 8.230 nan 0.000 0.468 1316 A N 0.694 123.497 122.820 -0.028 0.000 2.316 1316 A HA 0.404 4.730 4.320 0.009 0.000 0.284 1316 A C -0.466 177.097 177.584 -0.035 0.000 1.115 1316 A CA -0.492 51.527 52.037 -0.031 0.000 0.812 1316 A CB 0.580 19.565 19.000 -0.024 0.000 1.064 1316 A HN 0.094 nan 8.150 nan 0.000 0.489 1317 L N 2.459 123.659 121.223 -0.039 0.000 2.462 1317 L HA 0.453 4.799 4.340 0.009 0.000 0.272 1317 L C 0.975 177.828 176.870 -0.029 0.000 1.166 1317 L CA 0.639 55.455 54.840 -0.040 0.000 0.880 1317 L CB 0.191 42.223 42.059 -0.044 0.000 1.142 1317 L HN 0.771 nan 8.230 nan 0.000 0.473 1318 G N 3.979 112.761 108.800 -0.031 0.000 2.432 1318 G HA2 0.076 4.041 3.960 0.009 0.000 0.239 1318 G HA3 0.076 4.041 3.960 0.009 0.000 0.239 1318 G C 0.609 175.505 174.900 -0.008 0.000 1.291 1318 G CA -0.532 44.553 45.100 -0.025 0.000 0.863 1318 G HN 0.759 nan 8.290 nan 0.000 0.560 1319 K N 0.364 120.765 120.400 0.001 0.000 2.365 1319 K HA 0.037 4.362 4.320 0.009 0.000 0.199 1319 K C 0.684 177.313 176.600 0.048 0.000 1.045 1319 K CA 0.392 56.694 56.287 0.025 0.000 0.962 1319 K CB 0.164 32.678 32.500 0.023 0.000 0.759 1319 K HN 0.269 nan 8.250 nan 0.000 0.469 1320 V N 1.879 121.804 119.914 0.018 0.000 2.638 1320 V HA 0.376 4.501 4.120 0.009 0.000 0.306 1320 V C -0.555 175.530 176.094 -0.015 0.000 1.052 1320 V CA -0.865 61.438 62.300 0.004 0.000 0.885 1320 V CB 2.326 34.138 31.823 -0.018 0.000 0.999 1320 V HN -0.042 nan 8.190 nan 0.000 0.424 1321 L N 4.680 125.903 121.223 -0.001 0.000 2.341 1321 L HA 0.712 5.058 4.340 0.009 0.000 0.278 1321 L C -0.815 176.074 176.870 0.032 0.000 1.005 1321 L CA -0.891 53.945 54.840 -0.006 0.000 0.818 1321 L CB 2.116 44.168 42.059 -0.011 0.000 1.259 1321 L HN 0.334 nan 8.230 nan 0.000 0.418 1322 V N 3.890 123.796 119.914 -0.014 0.000 2.417 1322 V HA 0.468 4.593 4.120 0.009 0.000 0.291 1322 V C -0.137 175.949 176.094 -0.014 0.000 1.024 1322 V CA -0.603 61.697 62.300 -0.001 0.000 0.861 1322 V CB 2.089 33.888 31.823 -0.039 0.000 0.985 1322 V HN 0.448 nan 8.190 nan 0.000 0.436 1323 V N 3.554 123.484 119.914 0.027 0.000 2.444 1323 V HA 0.424 4.549 4.120 0.009 0.000 0.294 1323 V C 0.228 176.307 176.094 -0.026 0.000 1.022 1323 V CA -0.793 61.438 62.300 -0.116 0.000 0.850 1323 V CB 1.273 32.807 31.823 -0.481 0.000 0.992 1323 V HN 1.025 nan 8.190 nan 0.000 0.426 1324 E N 3.596 123.793 120.200 -0.005 0.000 2.199 1324 E HA -0.287 4.069 4.350 0.009 0.000 0.208 1324 E C 1.327 177.963 176.600 0.061 0.000 1.310 1324 E CA 0.688 57.123 56.400 0.059 0.000 0.709 1324 E CB -1.143 28.640 29.700 0.138 0.000 1.127 1324 E HN 1.489 nan 8.360 nan 0.000 0.354 1325 G N -0.144 108.671 108.800 0.025 0.000 2.212 1325 G HA2 -0.413 3.552 3.960 0.009 0.000 0.266 1325 G HA3 -0.413 3.552 3.960 0.009 0.000 0.266 1325 G C 0.183 175.069 174.900 -0.023 0.000 0.978 1325 G CA 0.746 45.849 45.100 0.004 0.000 0.632 1325 G HN 0.405 nan 8.290 nan 0.000 0.537 1326 Q N 0.534 120.321 119.800 -0.022 0.000 2.241 1326 Q HA 0.708 5.053 4.340 0.009 0.000 0.254 1326 Q C 0.421 176.245 176.000 -0.294 0.000 0.917 1326 Q CA -0.608 55.102 55.803 -0.155 0.000 0.919 1326 Q CB 0.566 29.224 28.738 -0.134 0.000 1.237 1326 Q HN 0.463 nan 8.270 nan 0.000 0.434 1327 R N 2.664 122.922 120.500 -0.402 0.000 2.410 1327 R HA 0.479 4.824 4.340 0.009 0.000 0.288 1327 R C -0.872 175.014 176.300 -0.690 0.000 1.051 1327 R CA -0.136 55.738 56.100 -0.377 0.000 1.021 1327 R CB 0.866 31.014 30.300 -0.253 0.000 1.032 1327 R HN 0.609 nan 8.270 nan 0.000 0.481 1328 Y N -0.542 119.627 120.300 -0.218 0.000 2.609 1328 Y HA 0.257 4.813 4.550 0.008 0.000 0.342 1328 Y C 1.045 176.791 175.900 -0.258 0.000 1.058 1328 Y CA -0.943 57.005 58.100 -0.254 0.000 1.055 1328 Y CB 1.477 39.839 38.460 -0.164 0.000 1.292 1328 Y HN 0.551 nan 8.280 nan 0.000 0.476 1329 H N 0.212 119.356 119.070 0.123 0.000 2.465 1329 H HA 0.096 4.658 4.556 0.009 0.000 0.289 1329 H C -0.609 174.745 175.328 0.043 0.000 1.022 1329 H CA 1.462 57.543 56.048 0.055 0.000 1.340 1329 H CB 0.336 30.120 29.762 0.036 0.000 1.437 1329 H HN 0.814 nan 8.280 nan 0.000 0.539 1330 D N -1.947 118.547 120.400 0.158 0.000 2.692 1330 D HA 0.116 4.761 4.640 0.009 0.000 0.290 1330 D C 0.576 176.885 176.300 0.014 0.000 1.281 1330 D CA -0.701 53.346 54.000 0.079 0.000 0.804 1330 D CB 0.580 41.435 40.800 0.091 0.000 1.331 1330 D HN -0.166 nan 8.370 nan 0.000 0.432 1331 L N -0.173 121.043 121.223 -0.011 0.000 2.093 1331 L HA -0.047 4.298 4.340 0.009 0.000 0.208 1331 L C 1.316 178.154 176.870 -0.053 0.000 1.085 1331 L CA 1.241 56.027 54.840 -0.090 0.000 0.755 1331 L CB -0.389 41.580 42.059 -0.150 0.000 0.904 1331 L HN 0.474 nan 8.230 nan 0.000 0.435 1332 D N -0.407 120.038 120.400 0.076 0.000 2.144 1332 D HA -0.220 4.425 4.640 0.009 0.000 0.200 1332 D C 2.117 178.435 176.300 0.030 0.000 0.978 1332 D CA 1.010 55.081 54.000 0.118 0.000 0.833 1332 D CB -0.000 40.892 40.800 0.154 0.000 0.961 1332 D HN 0.395 nan 8.370 nan 0.000 0.470 1333 Q N 0.315 120.132 119.800 0.028 0.000 2.124 1333 Q HA -0.116 4.229 4.340 0.009 0.000 0.202 1333 Q C 2.366 178.306 176.000 -0.100 0.000 0.977 1333 Q CA 0.810 56.635 55.803 0.035 0.000 0.850 1333 Q CB -0.012 28.810 28.738 0.140 0.000 0.901 1333 Q HN 0.286 nan 8.270 nan 0.000 0.429 1334 I N 0.419 120.819 120.570 -0.284 0.000 2.226 1334 I HA -0.307 3.869 4.170 0.009 0.000 0.245 1334 I C 2.169 178.063 176.117 -0.371 0.000 1.100 1334 I CA 0.993 61.937 61.300 -0.593 0.000 1.374 1334 I CB -0.211 37.397 38.000 -0.653 0.000 1.057 1334 I HN 0.281 nan 8.210 nan 0.000 0.413 1335 I N -0.093 120.313 120.570 -0.274 0.000 2.226 1335 I HA -0.259 3.917 4.170 0.009 0.000 0.245 1335 I C 2.472 178.465 176.117 -0.206 0.000 1.100 1335 I CA 1.234 62.357 61.300 -0.295 0.000 1.374 1335 I CB -0.311 37.565 38.000 -0.206 0.000 1.057 1335 I HN 0.027 nan 8.210 nan 0.000 0.413 1336 V N 0.544 120.392 119.914 -0.109 0.000 2.283 1336 V HA -0.217 3.908 4.120 0.009 0.000 0.243 1336 V C 2.258 178.321 176.094 -0.052 0.000 1.039 1336 V CA 1.842 64.106 62.300 -0.062 0.000 1.016 1336 V CB -0.556 31.263 31.823 -0.008 0.000 0.650 1336 V HN 0.411 nan 8.190 nan 0.000 0.449 1337 E N -1.587 118.603 120.200 -0.016 0.000 2.170 1337 E HA -0.119 4.236 4.350 0.009 0.000 0.191 1337 E C 1.906 178.554 176.600 0.079 0.000 0.981 1337 E CA 1.158 57.604 56.400 0.076 0.000 0.830 1337 E CB 0.037 29.874 29.700 0.228 0.000 0.775 1337 E HN 0.745 nan 8.360 nan 0.000 0.470 1338 Y N 0.312 120.479 120.300 -0.222 0.000 2.333 1338 Y HA 0.025 4.579 4.550 0.008 0.000 0.287 1338 Y C 2.042 177.743 175.900 -0.330 0.000 1.149 1338 Y CA 0.327 58.233 58.100 -0.325 0.000 1.193 1338 Y CB -0.125 37.963 38.460 -0.620 0.000 1.175 1338 Y HN -0.066 nan 8.280 nan 0.000 0.518 1339 L N 0.910 121.993 121.223 -0.233 0.000 2.027 1339 L HA -0.160 4.185 4.340 0.009 0.000 0.206 1339 L C 2.205 178.764 176.870 -0.517 0.000 1.074 1339 L CA 1.885 56.432 54.840 -0.489 0.000 0.745 1339 L CB -0.775 40.916 42.059 -0.613 0.000 0.898 1339 L HN 0.341 nan 8.230 nan 0.000 0.433 1340 Q N -0.938 118.652 119.800 -0.351 0.000 2.124 1340 Q HA -0.227 4.118 4.340 0.009 0.000 0.202 1340 Q C 1.955 177.816 176.000 -0.233 0.000 0.977 1340 Q CA 1.688 57.336 55.803 -0.258 0.000 0.850 1340 Q CB -0.199 28.444 28.738 -0.159 0.000 0.901 1340 Q HN 0.512 nan 8.270 nan 0.000 0.429 1341 N N 0.719 119.281 118.700 -0.231 0.000 2.216 1341 N HA -0.114 4.631 4.740 0.009 0.000 0.183 1341 N C 1.407 176.759 175.510 -0.263 0.000 1.017 1341 N CA 0.986 53.916 53.050 -0.201 0.000 0.861 1341 N CB 0.092 38.487 38.487 -0.154 0.000 0.986 1341 N HN 0.045 nan 8.380 nan 0.000 0.428 1342 K N 0.155 120.322 120.400 -0.388 0.000 2.097 1342 K HA -0.040 4.285 4.320 0.009 0.000 0.206 1342 K C 1.801 178.222 176.600 -0.298 0.000 1.049 1342 K CA 1.009 57.051 56.287 -0.408 0.000 0.933 1342 K CB -0.087 32.035 32.500 -0.630 0.000 0.717 1342 K HN 0.203 nan 8.250 nan 0.000 0.442 1343 I N 0.321 120.661 120.570 -0.385 0.000 2.252 1343 I HA -0.268 3.907 4.170 0.009 0.000 0.245 1343 I C 2.672 178.754 176.117 -0.058 0.000 1.102 1343 I CA 1.010 62.201 61.300 -0.180 0.000 1.385 1343 I CB -0.262 37.619 38.000 -0.198 0.000 1.064 1343 I HN 0.199 nan 8.210 nan 0.000 0.414 1344 R N 1.267 121.708 120.500 -0.099 0.000 2.091 1344 R HA -0.184 4.162 4.340 0.009 0.000 0.238 1344 R C 2.333 178.616 176.300 -0.028 0.000 1.136 1344 R CA 1.577 57.643 56.100 -0.057 0.000 0.959 1344 R CB -0.241 30.015 30.300 -0.073 0.000 0.856 1344 R HN 0.323 nan 8.270 nan 0.000 0.437 1345 L N 0.561 121.746 121.223 -0.064 0.000 2.056 1345 L HA -0.189 4.156 4.340 0.009 0.000 0.207 1345 L C 2.474 179.439 176.870 0.159 0.000 1.078 1345 L CA 0.533 55.356 54.840 -0.028 0.000 0.749 1345 L CB -0.451 41.415 42.059 -0.323 0.000 0.901 1345 L HN 0.261 nan 8.230 nan 0.000 0.433 1346 L N 0.214 121.528 121.223 0.152 0.000 2.012 1346 L HA -0.234 4.111 4.340 0.009 0.000 0.210 1346 L C 2.260 179.178 176.870 0.080 0.000 1.073 1346 L CA 1.857 56.837 54.840 0.233 0.000 0.748 1346 L CB -0.820 41.410 42.059 0.285 0.000 0.891 1346 L HN 0.265 nan 8.230 nan 0.000 0.431 1347 N N -0.235 118.490 118.700 0.040 0.000 2.188 1347 N HA -0.218 4.527 4.740 0.009 0.000 0.184 1347 N C 1.798 177.278 175.510 -0.051 0.000 1.018 1347 N CA 1.400 54.437 53.050 -0.021 0.000 0.858 1347 N CB -0.166 38.319 38.487 -0.005 0.000 0.989 1347 N HN 0.585 nan 8.380 nan 0.000 0.426 1348 E N 0.343 120.541 120.200 -0.003 0.000 2.085 1348 E HA -0.174 4.181 4.350 0.009 0.000 0.194 1348 E C 1.855 178.388 176.600 -0.112 0.000 0.994 1348 E CA 0.782 57.176 56.400 -0.009 0.000 0.801 1348 E CB 0.004 29.753 29.700 0.083 0.000 0.743 1348 E HN 0.100 nan 8.360 nan 0.000 0.453 1349 L N 0.712 121.829 121.223 -0.177 0.000 2.044 1349 L HA -0.093 4.252 4.340 0.009 0.000 0.205 1349 L C 2.582 179.171 176.870 -0.468 0.000 1.075 1349 L CA 2.429 56.988 54.840 -0.468 0.000 0.747 1349 L CB -0.861 40.711 42.059 -0.811 0.000 0.903 1349 L HN 0.300 nan 8.230 nan 0.000 0.435 1350 T N -3.652 110.559 114.554 -0.572 0.000 3.007 1350 T HA -0.092 4.264 4.350 0.009 0.000 0.270 1350 T C 1.713 176.130 174.700 -0.472 0.000 1.107 1350 T CA 1.059 62.525 62.100 -1.056 0.000 1.118 1350 T CB -0.683 67.655 68.868 -0.884 0.000 0.889 1350 T HN 0.486 nan 8.240 nan 0.000 0.506 1351 S N -0.106 115.458 115.700 -0.227 0.000 2.556 1351 S HA 0.202 4.677 4.470 0.009 0.000 0.216 1351 S C 0.491 175.071 174.600 -0.034 0.000 0.970 1351 S CA -0.689 57.460 58.200 -0.086 0.000 0.912 1351 S CB -0.674 62.488 63.200 -0.063 0.000 0.790 1351 S HN 0.536 nan 8.310 nan 0.000 0.504 1352 N N 2.372 121.043 118.700 -0.049 0.000 2.482 1352 N HA 0.084 4.830 4.740 0.009 0.000 0.260 1352 N C 1.131 176.678 175.510 0.062 0.000 1.236 1352 N CA 0.061 53.104 53.050 -0.012 0.000 0.938 1352 N CB 0.765 39.209 38.487 -0.072 0.000 1.128 1352 N HN 0.465 nan 8.380 nan 0.000 0.448 1353 E N 1.071 121.297 120.200 0.043 0.000 2.265 1353 E HA -0.180 4.175 4.350 0.009 0.000 0.196 1353 E C 0.501 177.149 176.600 0.081 0.000 0.996 1353 E CA 0.933 57.364 56.400 0.051 0.000 0.832 1353 E CB 0.041 29.755 29.700 0.023 0.000 0.756 1353 E HN 0.393 nan 8.360 nan 0.000 0.491 1354 K N 0.413 120.870 120.400 0.096 0.000 2.444 1354 K HA 0.105 4.431 4.320 0.009 0.000 0.193 1354 K C -0.055 176.741 176.600 0.326 0.000 1.024 1354 K CA -0.048 56.309 56.287 0.117 0.000 1.077 1354 K CB -0.234 32.329 32.500 0.106 0.000 0.833 1354 K HN 0.161 nan 8.250 nan 0.000 0.517 1355 F N 1.872 121.892 119.950 0.117 0.000 2.396 1355 F HA 0.251 4.783 4.527 0.008 0.000 0.343 1355 F C 0.050 175.841 175.800 -0.015 0.000 1.104 1355 F CA -0.661 57.393 58.000 0.089 0.000 1.161 1355 F CB 0.807 39.807 39.000 0.000 0.000 1.146 1355 F HN -0.286 nan 8.300 nan 0.000 0.522 1356 K N 4.916 124.770 120.400 -0.910 0.000 2.345 1356 K HA 0.734 5.059 4.320 0.009 0.000 0.255 1356 K C -1.000 175.010 176.600 -0.983 0.000 0.934 1356 K CA -0.844 54.942 56.287 -0.836 0.000 0.801 1356 K CB 1.539 33.520 32.500 -0.865 0.000 1.137 1356 K HN 0.798 nan 8.250 nan 0.000 0.424 1357 A N 2.333 124.855 122.820 -0.497 0.000 2.313 1357 A HA 0.742 5.068 4.320 0.009 0.000 0.261 1357 A C 0.357 177.852 177.584 -0.148 0.000 1.090 1357 A CA 0.598 52.525 52.037 -0.183 0.000 0.807 1357 A CB 0.064 19.089 19.000 0.041 0.000 1.055 1357 A HN 1.049 nan 8.150 nan 0.000 0.492 1358 G N -0.829 107.979 108.800 0.013 0.000 2.479 1358 G HA2 0.418 4.384 3.960 0.009 0.000 0.686 1358 G HA3 0.418 4.384 3.960 0.009 0.000 0.686 1358 G C -0.127 174.838 174.900 0.109 0.000 1.295 1358 G CA 0.066 45.176 45.100 0.017 0.000 0.922 1358 G HN 2.063 nan 8.290 nan 0.000 0.582 1359 T N -1.444 113.148 114.554 0.064 0.000 2.788 1359 T HA 0.496 4.851 4.350 0.009 0.000 0.287 1359 T C 1.594 176.339 174.700 0.076 0.000 1.007 1359 T CA 0.633 62.800 62.100 0.113 0.000 1.005 1359 T CB 1.612 70.494 68.868 0.023 0.000 1.012 1359 T HN 0.926 nan 8.240 nan 0.000 0.530 1360 K N 0.560 120.997 120.400 0.061 0.000 2.032 1360 K HA -0.173 4.152 4.320 0.009 0.000 0.209 1360 K C 2.160 178.695 176.600 -0.108 0.000 1.048 1360 K CA 1.508 57.709 56.287 -0.143 0.000 0.927 1360 K CB -0.217 32.022 32.500 -0.435 0.000 0.712 1360 K HN 0.606 nan 8.250 nan 0.000 0.441 1361 K N 0.488 120.848 120.400 -0.067 0.000 2.057 1361 K HA -0.155 4.170 4.320 0.009 0.000 0.207 1361 K C 2.091 178.674 176.600 -0.030 0.000 1.049 1361 K CA 1.773 58.028 56.287 -0.052 0.000 0.931 1361 K CB -0.035 32.442 32.500 -0.038 0.000 0.714 1361 K HN 0.289 nan 8.250 nan 0.000 0.440 1362 E N 0.302 120.490 120.200 -0.020 0.000 2.077 1362 E HA -0.160 4.196 4.350 0.009 0.000 0.193 1362 E C 1.997 178.599 176.600 0.003 0.000 0.989 1362 E CA 1.207 57.603 56.400 -0.007 0.000 0.800 1362 E CB 0.064 29.754 29.700 -0.017 0.000 0.746 1362 E HN 0.038 nan 8.360 nan 0.000 0.452 1363 V N 0.633 120.529 119.914 -0.031 0.000 2.379 1363 V HA -0.198 3.928 4.120 0.009 0.000 0.245 1363 V C 2.293 178.407 176.094 0.034 0.000 1.044 1363 V CA 1.063 63.337 62.300 -0.042 0.000 1.036 1363 V CB -0.254 31.518 31.823 -0.084 0.000 0.664 1363 V HN 0.130 nan 8.190 nan 0.000 0.453 1364 V N 0.222 120.132 119.914 -0.007 0.000 2.287 1364 V HA -0.333 3.792 4.120 0.009 0.000 0.248 1364 V C 2.482 178.592 176.094 0.027 0.000 1.053 1364 V CA 2.525 64.820 62.300 -0.009 0.000 1.027 1364 V CB -0.655 31.131 31.823 -0.061 0.000 0.646 1364 V HN 0.572 nan 8.190 nan 0.000 0.447 1365 K N -0.681 119.736 120.400 0.028 0.000 2.057 1365 K HA -0.230 4.095 4.320 0.009 0.000 0.207 1365 K C 2.187 178.828 176.600 0.067 0.000 1.049 1365 K CA 1.993 58.298 56.287 0.030 0.000 0.931 1365 K CB -0.323 32.188 32.500 0.018 0.000 0.714 1365 K HN 0.410 nan 8.250 nan 0.000 0.440 1366 F N 1.644 121.573 119.950 -0.034 0.000 2.095 1366 F HA -0.217 4.315 4.527 0.008 0.000 0.298 1366 F C 1.906 177.740 175.800 0.056 0.000 1.104 1366 F CA 1.635 59.622 58.000 -0.022 0.000 1.232 1366 F CB -0.098 38.834 39.000 -0.115 0.000 0.987 1366 F HN -0.017 nan 8.300 nan 0.000 0.475 1367 I N 0.165 120.935 120.570 0.333 0.000 2.226 1367 I HA -0.275 3.900 4.170 0.009 0.000 0.245 1367 I C 2.260 178.464 176.117 0.145 0.000 1.100 1367 I CA 1.600 63.074 61.300 0.291 0.000 1.374 1367 I CB -0.553 37.592 38.000 0.240 0.000 1.057 1367 I HN 0.225 nan 8.210 nan 0.000 0.413 1368 E N 0.732 120.969 120.200 0.062 0.000 2.058 1368 E HA -0.247 4.108 4.350 0.009 0.000 0.194 1368 E C 1.730 178.319 176.600 -0.017 0.000 0.997 1368 E CA 1.536 57.941 56.400 0.008 0.000 0.801 1368 E CB -0.088 29.601 29.700 -0.018 0.000 0.746 1368 E HN 0.461 nan 8.360 nan 0.000 0.450 1369 D N -0.183 120.186 120.400 -0.052 0.000 2.117 1369 D HA -0.159 4.486 4.640 0.009 0.000 0.198 1369 D C 1.729 177.952 176.300 -0.128 0.000 0.982 1369 D CA 0.890 54.825 54.000 -0.108 0.000 0.828 1369 D CB -0.371 40.335 40.800 -0.157 0.000 0.967 1369 D HN 0.209 nan 8.370 nan 0.000 0.464 1370 Y N 1.300 121.434 120.300 -0.277 0.000 2.163 1370 Y HA -0.223 4.332 4.550 0.008 0.000 0.288 1370 Y C 2.584 178.431 175.900 -0.089 0.000 1.136 1370 Y CA 1.921 59.881 58.100 -0.233 0.000 1.147 1370 Y CB -0.294 38.031 38.460 -0.225 0.000 0.987 1370 Y HN -0.098 nan 8.280 nan 0.000 0.509 1371 S N 0.120 115.857 115.700 0.061 0.000 2.370 1371 S HA -0.279 4.196 4.470 0.009 0.000 0.226 1371 S C 2.217 176.759 174.600 -0.096 0.000 1.033 1371 S CA 1.803 60.003 58.200 0.000 0.000 1.011 1371 S CB -0.586 62.656 63.200 0.069 0.000 0.852 1371 S HN 0.594 nan 8.310 nan 0.000 0.457 1372 K N 0.501 120.847 120.400 -0.090 0.000 2.063 1372 K HA -0.096 4.229 4.320 0.009 0.000 0.208 1372 K C 1.792 178.318 176.600 -0.124 0.000 1.048 1372 K CA 1.940 58.172 56.287 -0.092 0.000 0.928 1372 K CB -0.300 32.153 32.500 -0.079 0.000 0.713 1372 K HN 0.496 nan 8.250 nan 0.000 0.442 1373 V N -1.834 117.972 119.914 -0.179 0.000 3.649 1373 V HA 0.164 4.289 4.120 0.009 0.000 0.275 1373 V C 0.045 175.993 176.094 -0.243 0.000 1.281 1373 V CA 0.184 62.371 62.300 -0.187 0.000 1.143 1373 V CB -0.214 31.500 31.823 -0.181 0.000 0.892 1373 V HN 0.205 nan 8.190 nan 0.000 0.441 1374 N N 1.745 120.260 118.700 -0.308 0.000 2.679 1374 N HA 0.285 5.030 4.740 0.009 0.000 0.302 1374 N C -2.154 173.259 175.510 -0.160 0.000 1.941 1374 N CA -0.720 52.154 53.050 -0.295 0.000 0.875 1374 N CB 1.451 39.600 38.487 -0.565 0.000 1.278 1374 N HN 0.355 nan 8.380 nan 0.000 0.490 1375 P HA -0.092 nan 4.420 nan 0.000 0.225 1375 P C 0.767 178.050 177.300 -0.028 0.000 1.148 1375 P CA 1.081 64.146 63.100 -0.057 0.000 0.779 1375 P CB 0.505 32.174 31.700 -0.051 0.000 0.780 1376 K N -0.884 119.499 120.400 -0.028 0.000 2.353 1376 K HA 0.079 4.404 4.320 0.009 0.000 0.195 1376 K C 0.694 177.303 176.600 0.014 0.000 1.031 1376 K CA -0.086 56.198 56.287 -0.006 0.000 1.079 1376 K CB 0.322 32.816 32.500 -0.010 0.000 0.857 1376 K HN -0.080 nan 8.250 nan 0.000 0.535 1377 K N 2.062 122.473 120.400 0.019 0.000 2.213 1377 K HA 0.106 4.431 4.320 0.009 0.000 0.270 1377 K C -0.446 176.227 176.600 0.122 0.000 1.002 1377 K CA -0.437 55.891 56.287 0.069 0.000 0.868 1377 K CB 1.127 33.675 32.500 0.080 0.000 1.093 1377 K HN -0.024 nan 8.250 nan 0.000 0.454 1378 S N 2.260 118.033 115.700 0.121 0.000 2.572 1378 S HA 0.391 4.867 4.470 0.009 0.000 0.279 1378 S C -0.095 174.626 174.600 0.201 0.000 1.341 1378 S CA -0.783 57.507 58.200 0.150 0.000 1.043 1378 S CB 1.197 64.464 63.200 0.111 0.000 0.887 1378 S HN 0.520 nan 8.310 nan 0.000 0.516 1379 V N 3.840 123.885 119.914 0.218 0.000 2.841 1379 V HA 0.836 4.961 4.120 0.009 0.000 0.310 1379 V C -1.725 174.445 176.094 0.126 0.000 1.090 1379 V CA -0.866 61.498 62.300 0.108 0.000 0.930 1379 V CB 1.710 33.643 31.823 0.184 0.000 1.014 1379 V HN 1.126 nan 8.190 nan 0.000 0.425 1380 Y N 4.188 124.264 120.300 -0.373 0.000 2.581 1380 Y HA 0.867 5.424 4.550 0.011 0.000 0.337 1380 Y C -2.103 173.283 175.900 -0.856 0.000 1.108 1380 Y CA -1.227 56.621 58.100 -0.421 0.000 1.033 1380 Y CB 1.545 39.790 38.460 -0.360 0.000 1.318 1380 Y HN 0.590 nan 8.280 nan 0.000 0.459 1381 Y N 1.324 121.432 120.300 -0.321 0.000 2.615 1381 Y HA 0.662 5.217 4.550 0.009 0.000 0.341 1381 Y C -1.401 174.210 175.900 -0.481 0.000 1.089 1381 Y CA -1.636 56.204 58.100 -0.432 0.000 1.049 1381 Y CB 1.922 40.181 38.460 -0.336 0.000 1.296 1381 Y HN 0.606 nan 8.280 nan 0.000 0.470 1382 F N 1.071 121.066 119.950 0.075 0.000 2.422 1382 F HA 0.703 5.234 4.527 0.007 0.000 0.333 1382 F C 0.199 175.991 175.800 -0.012 0.000 1.095 1382 F CA -0.519 57.531 58.000 0.083 0.000 1.038 1382 F CB 1.964 40.980 39.000 0.028 0.000 1.156 1382 F HN 0.388 nan 8.300 nan 0.000 0.483 1383 S N 1.931 117.828 115.700 0.329 0.000 2.607 1383 S HA 0.684 5.159 4.470 0.009 0.000 0.273 1383 S C -1.248 173.639 174.600 0.478 0.000 1.148 1383 S CA -1.084 57.209 58.200 0.155 0.000 0.833 1383 S CB 1.198 64.439 63.200 0.069 0.000 1.130 1383 S HN 0.568 nan 8.310 nan 0.000 0.470 1384 L N 2.411 123.862 121.223 0.380 0.000 2.416 1384 L HA 0.344 4.689 4.340 0.009 0.000 0.272 1384 L C 0.359 177.130 176.870 -0.166 0.000 1.161 1384 L CA -0.439 54.437 54.840 0.059 0.000 0.845 1384 L CB 0.423 42.327 42.059 -0.259 0.000 1.119 1384 L HN 0.731 nan 8.230 nan 0.000 0.464 1385 N N 2.727 121.187 118.700 -0.400 0.000 2.469 1385 N HA 0.047 4.793 4.740 0.009 0.000 0.239 1385 N C 0.243 175.621 175.510 -0.220 0.000 1.053 1385 N CA 0.047 52.833 53.050 -0.440 0.000 0.937 1385 N CB 0.513 38.620 38.487 -0.633 0.000 1.163 1385 N HN 0.380 nan 8.380 nan 0.000 0.509 1386 Y N 1.255 121.575 120.300 0.033 0.000 2.457 1386 Y HA 0.053 4.609 4.550 0.009 0.000 0.292 1386 Y C 1.578 177.490 175.900 0.021 0.000 1.125 1386 Y CA 0.558 58.670 58.100 0.020 0.000 1.254 1386 Y CB 0.548 39.035 38.460 0.045 0.000 1.012 1386 Y HN 0.483 nan 8.280 nan 0.000 0.555 1387 E N -0.369 119.933 120.200 0.170 0.000 2.385 1387 E HA 0.032 4.388 4.350 0.009 0.000 0.194 1387 E C -0.224 176.414 176.600 0.064 0.000 1.013 1387 E CA 0.466 56.935 56.400 0.114 0.000 0.866 1387 E CB -0.082 29.687 29.700 0.115 0.000 0.832 1387 E HN 0.464 nan 8.360 nan 0.000 0.500 1388 N N 1.828 120.546 118.700 0.030 0.000 2.762 1388 N HA 0.228 4.973 4.740 0.009 0.000 0.252 1388 N C -2.815 172.754 175.510 0.098 0.000 1.269 1388 N CA -1.300 51.783 53.050 0.055 0.000 0.799 1388 N CB 1.821 40.274 38.487 -0.056 0.000 1.173 1388 N HN -0.145 nan 8.380 nan 0.000 0.516 1389 P HA 0.022 nan 4.420 nan 0.000 0.262 1389 P C 1.051 178.305 177.300 -0.077 0.000 1.182 1389 P CA 1.085 64.135 63.100 -0.083 0.000 0.761 1389 P CB 0.480 32.130 31.700 -0.083 0.000 0.795 1390 G N 0.764 109.417 108.800 -0.245 0.000 2.195 1390 G HA2 -0.191 3.774 3.960 0.009 0.000 0.224 1390 G HA3 -0.191 3.774 3.960 0.009 0.000 0.224 1390 G C -0.479 174.164 174.900 -0.428 0.000 0.990 1390 G CA -0.743 44.186 45.100 -0.286 0.000 0.639 1390 G HN 0.381 nan 8.290 nan 0.000 0.514 1391 W N -0.185 120.876 121.300 -0.400 0.000 2.509 1391 W HA 0.800 5.462 4.660 0.004 0.000 0.351 1391 W C 0.049 176.183 176.519 -0.643 0.000 1.107 1391 W CA -0.806 56.331 57.345 -0.348 0.000 1.264 1391 W CB 0.824 30.167 29.460 -0.195 0.000 1.312 1391 W HN -0.001 nan 8.180 nan 0.000 0.608 1392 F N 0.719 120.811 119.950 0.235 0.000 2.577 1392 F HA 0.429 4.960 4.527 0.007 0.000 0.318 1392 F C -0.616 175.273 175.800 0.149 0.000 1.065 1392 F CA -1.371 56.713 58.000 0.139 0.000 0.929 1392 F CB 0.976 40.133 39.000 0.262 0.000 1.237 1392 F HN 0.064 nan 8.300 nan 0.000 0.468 1393 Y N 1.954 122.543 120.300 0.483 0.000 2.301 1393 Y HA 0.521 5.076 4.550 0.007 0.000 0.325 1393 Y C -0.258 175.843 175.900 0.335 0.000 1.203 1393 Y CA -0.936 57.378 58.100 0.356 0.000 1.255 1393 Y CB 1.017 39.610 38.460 0.221 0.000 1.232 1393 Y HN 0.321 nan 8.280 nan 0.000 0.501 1394 L N 5.084 126.564 121.223 0.429 0.000 2.318 1394 L HA 0.569 4.914 4.340 0.009 0.000 0.277 1394 L C -1.314 175.631 176.870 0.125 0.000 1.008 1394 L CA -0.717 54.185 54.840 0.104 0.000 0.846 1394 L CB 0.060 42.154 42.059 0.058 0.000 1.220 1394 L HN 0.492 nan 8.230 nan 0.000 0.423 1395 I N 6.351 126.946 120.570 0.042 0.000 2.378 1395 I HA 0.560 4.736 4.170 0.009 0.000 0.291 1395 I C -0.670 175.498 176.117 0.086 0.000 0.992 1395 I CA -0.635 60.686 61.300 0.035 0.000 1.154 1395 I CB 1.233 39.246 38.000 0.021 0.000 1.315 1395 I HN 0.626 nan 8.210 nan 0.000 0.448 1396 F N 3.729 123.635 119.950 -0.072 0.000 2.686 1396 F HA 0.762 5.293 4.527 0.006 0.000 0.311 1396 F C -1.231 174.598 175.800 0.048 0.000 1.128 1396 F CA -1.078 56.916 58.000 -0.011 0.000 0.946 1396 F CB 1.864 40.863 39.000 -0.001 0.000 1.336 1396 F HN 0.264 nan 8.300 nan 0.000 0.457 1397 K N 2.308 122.856 120.400 0.246 0.000 2.588 1397 K HA 0.391 4.716 4.320 0.009 0.000 0.250 1397 K C -0.706 176.024 176.600 0.217 0.000 0.972 1397 K CA -0.737 55.638 56.287 0.146 0.000 0.821 1397 K CB 2.382 34.916 32.500 0.058 0.000 1.249 1397 K HN 0.829 nan 8.250 nan 0.000 0.442 1398 L N 3.674 125.025 121.223 0.213 0.000 2.109 1398 L HA 0.123 4.468 4.340 0.009 0.000 0.207 1398 L C -0.224 176.707 176.870 0.102 0.000 1.086 1398 L CA 1.798 56.731 54.840 0.155 0.000 0.760 1398 L CB -0.343 41.794 42.059 0.129 0.000 0.910 1398 L HN 0.889 nan 8.230 nan 0.000 0.437 1399 N N -4.050 114.699 118.700 0.083 0.000 0.000 1399 N HA 0.290 5.035 4.740 0.009 0.000 0.000 1399 N C 0.216 175.744 175.510 0.029 0.000 0.000 1399 N CA -0.138 52.942 53.050 0.050 0.000 0.000 1399 N CB 0.170 38.678 38.487 0.035 0.000 0.000 1399 N HN -0.130 nan 8.380 nan 0.000 0.000 1400 A N -0.690 122.135 122.820 0.008 0.000 2.024 1400 A HA -0.102 4.224 4.320 0.009 0.000 0.220 1400 A C 1.087 178.667 177.584 -0.007 0.000 1.164 1400 A CA 1.720 53.752 52.037 -0.008 0.000 0.643 1400 A CB -0.751 18.237 19.000 -0.020 0.000 0.806 1400 A HN 0.695 nan 8.150 nan 0.000 0.451 1401 E N -0.063 120.139 120.200 0.003 0.000 2.479 1401 E HA 0.178 4.533 4.350 0.009 0.000 0.193 1401 E C -0.035 176.571 176.600 0.011 0.000 1.049 1401 E CA 0.152 56.554 56.400 0.003 0.000 0.870 1401 E CB 0.396 30.100 29.700 0.008 0.000 0.944 1401 E HN 0.419 nan 8.360 nan 0.000 0.492 1402 S N 0.114 115.825 115.700 0.017 0.000 2.607 1402 S HA 0.403 4.878 4.470 0.009 0.000 0.303 1402 S C -0.122 174.459 174.600 -0.030 0.000 1.086 1402 S CA -0.975 57.246 58.200 0.036 0.000 0.995 1402 S CB 1.697 64.956 63.200 0.099 0.000 1.084 1402 S HN -0.057 nan 8.310 nan 0.000 0.507 1403 K N 1.031 121.372 120.400 -0.099 0.000 2.258 1403 K HA 0.262 4.587 4.320 0.009 0.000 0.264 1403 K C -0.264 176.052 176.600 -0.473 0.000 1.007 1403 K CA -0.324 55.751 56.287 -0.354 0.000 0.941 1403 K CB 0.473 32.595 32.500 -0.631 0.000 0.966 1403 K HN 0.468 nan 8.250 nan 0.000 0.480 1404 L N 2.920 123.876 121.223 -0.446 0.000 2.380 1404 L HA 0.199 4.544 4.340 0.009 0.000 0.273 1404 L C -1.284 175.164 176.870 -0.704 0.000 1.138 1404 L CA -0.139 54.439 54.840 -0.437 0.000 0.832 1404 L CB 0.180 42.087 42.059 -0.253 0.000 1.124 1404 L HN 0.440 nan 8.230 nan 0.000 0.454 1405 Y N 4.465 124.370 120.300 -0.658 0.000 2.536 1405 Y HA 0.571 5.128 4.550 0.011 0.000 0.347 1405 Y C -0.243 175.303 175.900 -0.589 0.000 1.000 1405 Y CA -0.702 57.000 58.100 -0.663 0.000 1.051 1405 Y CB 1.909 39.765 38.460 -1.006 0.000 1.259 1405 Y HN 0.332 nan 8.280 nan 0.000 0.468 1406 I N 2.234 122.801 120.570 -0.004 0.000 2.411 1406 I HA 0.230 4.405 4.170 0.009 0.000 0.284 1406 I C -1.176 175.242 176.117 0.503 0.000 1.012 1406 I CA -0.553 60.832 61.300 0.143 0.000 1.119 1406 I CB 0.829 38.883 38.000 0.090 0.000 1.261 1406 I HN 0.417 nan 8.210 nan 0.000 0.448 1407 W N 4.447 125.935 121.300 0.314 0.000 2.492 1407 W HA 0.467 5.139 4.660 0.019 0.000 0.373 1407 W C 0.002 176.727 176.519 0.343 0.000 1.323 1407 W CA -0.893 56.647 57.345 0.326 0.000 1.406 1407 W CB 0.553 30.230 29.460 0.362 0.000 1.398 1407 W HN 0.301 nan 8.180 nan 0.000 0.671 1408 N N 0.307 119.358 118.700 0.586 0.000 2.295 1408 N HA 0.467 5.212 4.740 0.009 0.000 0.293 1408 N C -1.794 174.140 175.510 0.707 0.000 1.040 1408 N CA -0.489 52.910 53.050 0.582 0.000 0.840 1408 N CB 2.730 41.446 38.487 0.381 0.000 1.468 1408 N HN -0.050 nan 8.380 nan 0.000 0.478 1409 V N 1.773 122.139 119.914 0.754 0.000 2.487 1409 V HA 0.321 4.446 4.120 0.009 0.000 0.298 1409 V C -0.061 176.296 176.094 0.438 0.000 1.028 1409 V CA -0.741 61.921 62.300 0.603 0.000 0.860 1409 V CB 1.966 34.118 31.823 0.549 0.000 0.991 1409 V HN 0.560 nan 8.190 nan 0.000 0.427 1410 K N 4.273 124.695 120.400 0.036 0.000 2.213 1410 K HA 0.594 4.919 4.320 0.009 0.000 0.270 1410 K C -0.889 175.674 176.600 -0.062 0.000 1.002 1410 K CA -0.494 55.445 56.287 -0.580 0.000 0.868 1410 K CB 1.418 33.233 32.500 -1.141 0.000 1.093 1410 K HN 0.548 nan 8.250 nan 0.000 0.454 1411 L N 4.598 125.803 121.223 -0.029 0.000 2.410 1411 L HA 0.345 4.691 4.340 0.009 0.000 0.273 1411 L C -0.263 176.571 176.870 -0.059 0.000 1.144 1411 L CA 0.869 55.778 54.840 0.115 0.000 0.863 1411 L CB 0.560 42.753 42.059 0.223 0.000 1.140 1411 L HN 0.958 nan 8.230 nan 0.000 0.463 1412 T N 0.147 114.625 114.554 -0.127 0.000 2.883 1412 T HA 0.376 4.731 4.350 0.009 0.000 0.284 1412 T C 0.813 175.361 174.700 -0.253 0.000 1.041 1412 T CA 0.243 62.262 62.100 -0.135 0.000 1.007 1412 T CB 0.859 69.662 68.868 -0.108 0.000 1.220 1412 T HN 0.787 nan 8.240 nan 0.000 0.552 1413 H N -1.414 117.428 119.070 -0.381 0.000 2.547 1413 H HA 0.252 4.813 4.556 0.008 0.000 0.266 1413 H C 1.272 176.411 175.328 -0.315 0.000 0.988 1413 H CA 0.887 56.632 56.048 -0.504 0.000 1.147 1413 H CB -0.225 29.045 29.762 -0.820 0.000 1.365 1413 H HN 0.702 nan 8.280 nan 0.000 0.589 1414 T N -3.940 110.234 114.554 -0.633 0.000 3.043 1414 T HA 0.584 4.939 4.350 0.009 0.000 0.272 1414 T C 0.887 175.370 174.700 -0.362 0.000 0.990 1414 T CA -0.053 61.757 62.100 -0.483 0.000 0.897 1414 T CB 0.873 69.439 68.868 -0.504 0.000 1.111 1414 T HN 0.647 nan 8.240 nan 0.000 0.529 1415 G N 1.060 109.593 108.800 -0.445 0.000 2.398 1415 G HA2 0.397 4.362 3.960 0.009 0.000 0.251 1415 G HA3 0.397 4.362 3.960 0.009 0.000 0.251 1415 G C -2.135 172.376 174.900 -0.648 0.000 1.277 1415 G CA -0.996 43.770 45.100 -0.556 0.000 0.927 1415 G HN 0.161 nan 8.290 nan 0.000 0.477 1416 F N 0.600 120.602 119.950 0.086 0.000 2.445 1416 F HA 0.593 5.124 4.527 0.007 0.000 0.348 1416 F C -0.332 175.612 175.800 0.240 0.000 1.125 1416 F CA -0.729 57.347 58.000 0.128 0.000 0.983 1416 F CB 1.857 40.880 39.000 0.039 0.000 1.198 1416 F HN 0.401 nan 8.300 nan 0.000 0.436 1417 F N 5.650 125.725 119.950 0.210 0.000 2.445 1417 F HA 0.573 5.101 4.527 0.002 0.000 0.359 1417 F C -0.987 174.980 175.800 0.277 0.000 1.101 1417 F CA -0.705 57.404 58.000 0.183 0.000 1.177 1417 F CB 0.619 39.647 39.000 0.046 0.000 1.110 1417 F HN 0.343 nan 8.300 nan 0.000 0.522 1418 L N 8.040 129.102 121.223 -0.268 0.000 2.415 1418 L HA 0.447 4.792 4.340 0.009 0.000 0.268 1418 L C 0.201 176.802 176.870 -0.448 0.000 0.984 1418 L CA -0.310 54.456 54.840 -0.122 0.000 0.853 1418 L CB 1.104 43.284 42.059 0.201 0.000 1.215 1418 L HN 0.684 nan 8.230 nan 0.000 0.419 1419 V N 2.750 122.372 119.914 -0.487 0.000 0.524 1419 V HA -0.481 3.644 4.120 0.009 0.000 0.092 1419 V C 1.493 177.338 176.094 -0.415 0.000 2.204 1419 V CA 2.672 64.763 62.300 -0.349 0.000 3.556 1419 V CB -1.627 30.003 31.823 -0.322 0.000 0.846 1419 V HN 1.006 nan 8.190 nan 0.000 0.884 1420 N N -2.867 115.481 118.700 -0.586 0.000 2.529 1420 N HA 0.158 4.904 4.740 0.009 0.000 0.231 1420 N C 0.266 175.572 175.510 -0.341 0.000 1.072 1420 N CA 0.140 52.903 53.050 -0.478 0.000 0.854 1420 N CB 0.604 38.653 38.487 -0.730 0.000 1.465 1420 N HN 0.549 nan 8.380 nan 0.000 0.452 1421 Y N 0.799 120.827 120.300 -0.454 0.000 2.524 1421 Y HA 0.425 4.982 4.550 0.011 0.000 0.344 1421 Y C -0.702 174.944 175.900 -0.422 0.000 1.012 1421 Y CA -2.070 55.752 58.100 -0.463 0.000 1.068 1421 Y CB 1.002 38.947 38.460 -0.858 0.000 1.249 1421 Y HN -0.013 nan 8.280 nan 0.000 0.468 1422 N N 1.609 120.334 118.700 0.042 0.000 2.602 1422 N HA 0.127 4.872 4.740 0.009 0.000 0.238 1422 N C -1.651 173.831 175.510 -0.048 0.000 1.084 1422 N CA -0.270 52.839 53.050 0.099 0.000 0.952 1422 N CB -0.441 38.107 38.487 0.101 0.000 1.244 1422 N HN 0.393 nan 8.380 nan 0.000 0.512 1423 Y N 3.320 123.710 120.300 0.149 0.000 2.465 1423 Y HA 0.175 4.730 4.550 0.007 0.000 0.331 1423 Y C -1.138 174.825 175.900 0.104 0.000 1.102 1423 Y CA -1.669 56.514 58.100 0.138 0.000 1.358 1423 Y CB 0.807 39.376 38.460 0.182 0.000 1.213 1423 Y HN 0.527 nan 8.280 nan 0.000 0.525 1424 P HA -0.051 nan 4.420 nan 0.000 0.225 1424 P C 0.046 177.402 177.300 0.094 0.000 1.156 1424 P CA 1.090 64.212 63.100 0.038 0.000 0.787 1424 P CB 0.364 32.066 31.700 0.003 0.000 0.802 1425 T N -5.915 108.769 114.554 0.218 0.000 2.883 1425 T HA 0.343 4.698 4.350 0.009 0.000 0.296 1425 T C 0.910 175.758 174.700 0.246 0.000 1.117 1425 T CA -0.733 61.506 62.100 0.232 0.000 1.006 1425 T CB 1.212 70.148 68.868 0.113 0.000 1.191 1425 T HN -0.328 nan 8.240 nan 0.000 0.508 1426 V N 1.313 121.287 119.914 0.101 0.000 2.427 1426 V HA -0.087 4.038 4.120 0.009 0.000 0.248 1426 V C 2.523 178.559 176.094 -0.098 0.000 1.051 1426 V CA 1.180 63.352 62.300 -0.214 0.000 1.048 1426 V CB -0.862 30.758 31.823 -0.337 0.000 0.666 1426 V HN 0.764 nan 8.190 nan 0.000 0.456 1427 I N -0.003 120.562 120.570 -0.009 0.000 2.163 1427 I HA -0.220 3.955 4.170 0.009 0.000 0.243 1427 I C 2.638 178.771 176.117 0.027 0.000 1.085 1427 I CA 1.645 62.957 61.300 0.020 0.000 1.347 1427 I CB -1.263 36.756 38.000 0.032 0.000 1.044 1427 I HN 0.376 nan 8.210 nan 0.000 0.408 1428 Q N -0.055 119.781 119.800 0.061 0.000 2.167 1428 Q HA -0.162 4.183 4.340 0.009 0.000 0.202 1428 Q C 2.269 178.233 176.000 -0.060 0.000 0.970 1428 Q CA 1.020 56.882 55.803 0.098 0.000 0.855 1428 Q CB -0.710 28.161 28.738 0.222 0.000 0.911 1428 Q HN 0.421 nan 8.270 nan 0.000 0.438 1429 L N 0.247 121.421 121.223 -0.081 0.000 2.017 1429 L HA -0.155 4.190 4.340 0.009 0.000 0.208 1429 L C 2.205 178.943 176.870 -0.220 0.000 1.073 1429 L CA 1.771 56.427 54.840 -0.306 0.000 0.745 1429 L CB -0.825 41.105 42.059 -0.214 0.000 0.894 1429 L HN 0.152 nan 8.230 nan 0.000 0.432 1430 C N 0.052 119.337 119.300 -0.024 0.000 2.446 1430 C HA -0.084 4.381 4.460 0.009 0.000 0.277 1430 C C 2.545 177.542 174.990 0.011 0.000 1.275 1430 C CA 0.804 59.898 59.018 0.125 0.000 1.727 1430 C CB -1.447 26.438 27.740 0.241 0.000 2.010 1430 C HN 0.633 nan 8.230 nan 0.000 0.486 1431 N N 1.067 119.744 118.700 -0.040 0.000 2.120 1431 N HA -0.075 4.670 4.740 0.009 0.000 0.188 1431 N C 1.913 177.359 175.510 -0.107 0.000 1.024 1431 N CA 1.796 54.812 53.050 -0.056 0.000 0.852 1431 N CB -0.832 37.653 38.487 -0.004 0.000 1.003 1431 N HN 0.617 nan 8.380 nan 0.000 0.424 1432 G N 0.263 108.921 108.800 -0.236 0.000 2.402 1432 G HA2 -0.241 3.725 3.960 0.009 0.000 0.216 1432 G HA3 -0.241 3.725 3.960 0.009 0.000 0.216 1432 G C 1.392 176.203 174.900 -0.148 0.000 1.162 1432 G CA 0.412 45.339 45.100 -0.288 0.000 0.777 1432 G HN 0.309 nan 8.290 nan 0.000 0.539 1433 F N 1.940 121.710 119.950 -0.300 0.000 2.095 1433 F HA -0.061 4.470 4.527 0.007 0.000 0.298 1433 F C 2.551 178.190 175.800 -0.268 0.000 1.104 1433 F CA 1.940 59.806 58.000 -0.223 0.000 1.232 1433 F CB -0.338 38.462 39.000 -0.334 0.000 0.987 1433 F HN 0.078 nan 8.300 nan 0.000 0.475 1434 K N -0.514 119.502 120.400 -0.640 0.000 2.147 1434 K HA -0.123 4.202 4.320 0.009 0.000 0.205 1434 K C 2.004 178.363 176.600 -0.401 0.000 1.049 1434 K CA 1.808 57.681 56.287 -0.689 0.000 0.936 1434 K CB -0.526 31.726 32.500 -0.412 0.000 0.722 1434 K HN 0.285 nan 8.250 nan 0.000 0.446 1435 T N 1.686 116.104 114.554 -0.227 0.000 2.821 1435 T HA -0.046 4.309 4.350 0.009 0.000 0.267 1435 T C 1.701 176.340 174.700 -0.102 0.000 1.046 1435 T CA 0.904 62.935 62.100 -0.115 0.000 1.139 1435 T CB -0.067 68.789 68.868 -0.021 0.000 0.871 1435 T HN 0.112 nan 8.240 nan 0.000 0.454 1436 L N 0.569 121.739 121.223 -0.087 0.000 2.376 1436 L HA 0.099 4.445 4.340 0.009 0.000 0.219 1436 L C 2.082 178.968 176.870 0.027 0.000 1.133 1436 L CA 0.562 55.407 54.840 0.008 0.000 0.816 1436 L CB -0.427 41.710 42.059 0.130 0.000 0.933 1436 L HN 0.263 nan 8.230 nan 0.000 0.449 1437 L N -0.636 120.467 121.223 -0.199 0.000 2.376 1437 L HA -0.064 4.281 4.340 0.009 0.000 0.219 1437 L C 0.935 177.726 176.870 -0.133 0.000 1.133 1437 L CA 0.647 55.342 54.840 -0.243 0.000 0.816 1437 L CB -0.246 41.500 42.059 -0.521 0.000 0.933 1437 L HN 0.176 nan 8.230 nan 0.000 0.449 1438 K N 0.487 120.819 120.400 -0.114 0.000 2.154 1438 K HA 0.191 4.516 4.320 0.009 0.000 0.264 1438 K C 0.593 177.171 176.600 -0.037 0.000 1.008 1438 K CA -0.369 55.875 56.287 -0.072 0.000 0.937 1438 K CB 1.097 33.555 32.500 -0.070 0.000 1.002 1438 K HN -0.004 nan 8.250 nan 0.000 0.469 1439 S N 0.345 116.030 115.700 -0.025 0.000 2.566 1439 S HA -0.076 4.399 4.470 0.009 0.000 0.280 1439 S C 1.308 175.899 174.600 -0.014 0.000 1.343 1439 S CA -0.085 58.107 58.200 -0.013 0.000 1.036 1439 S CB 1.055 64.251 63.200 -0.008 0.000 0.866 1439 S HN 0.714 nan 8.310 nan 0.000 0.526 1440 S N 1.508 117.202 115.700 -0.010 0.000 2.419 1440 S HA -0.227 4.248 4.470 0.009 0.000 0.235 1440 S C 1.334 175.931 174.600 -0.005 0.000 1.019 1440 S CA 1.068 59.262 58.200 -0.009 0.000 0.982 1440 S CB -0.931 62.264 63.200 -0.009 0.000 0.789 1440 S HN 0.947 nan 8.310 nan 0.000 0.490 1441 N N 1.645 120.342 118.700 -0.004 0.000 2.383 1441 N HA -0.006 4.739 4.740 0.009 0.000 0.192 1441 N C 0.708 176.216 175.510 -0.004 0.000 1.141 1441 N CA 0.871 53.919 53.050 -0.002 0.000 0.851 1441 N CB -0.519 37.968 38.487 -0.000 0.000 0.976 1441 N HN 0.655 nan 8.380 nan 0.000 0.465 1442 T N -4.064 110.485 114.554 -0.008 0.000 3.200 1442 T HA 0.380 4.736 4.350 0.009 0.000 0.284 1442 T C 1.217 175.909 174.700 -0.014 0.000 1.009 1442 T CA -0.565 61.528 62.100 -0.011 0.000 0.907 1442 T CB 0.205 69.063 68.868 -0.015 0.000 1.120 1442 T HN -0.013 nan 8.240 nan 0.000 0.534 1443 R N 1.918 122.412 120.500 -0.009 0.000 2.080 1443 R HA 0.239 4.584 4.340 0.009 0.000 0.222 1443 R C 0.930 177.231 176.300 0.002 0.000 1.107 1443 R CA 0.954 57.050 56.100 -0.007 0.000 0.980 1443 R CB 0.034 30.334 30.300 -0.000 0.000 0.879 1443 R HN 0.670 nan 8.270 nan 0.000 0.439 1444 N N 0.000 118.704 118.700 0.006 0.000 1.763 1444 N HA 0.000 4.745 4.740 0.009 0.000 0.220 1444 N CA 0.000 53.056 53.050 0.010 0.000 0.885 1444 N CB 0.000 38.498 38.487 0.019 0.000 1.341 1444 N HN 0.000 nan 8.380 nan 0.000 0.667