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 1m19_1_D DATA FIRST_RESID 1229 DATA SEQUENCE TRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSAK 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 1229 T HA 0.000 nan 4.350 nan 0.000 0.228 1229 T C 0.000 174.690 174.700 -0.017 0.000 1.109 1229 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 1229 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 1230 R N 2.483 122.971 120.500 -0.020 0.000 2.905 1230 R HA 0.478 4.818 4.340 0.000 0.000 0.273 1230 R C -0.422 175.861 176.300 -0.028 0.000 1.033 1230 R CA -0.249 55.837 56.100 -0.024 0.000 1.182 1230 R CB -0.063 30.222 30.300 -0.026 0.000 1.097 1230 R HN 0.570 nan 8.270 nan 0.000 0.504 1231 K N 0.328 120.707 120.400 -0.034 0.000 2.616 1231 K HA 0.218 4.539 4.320 0.000 0.000 0.255 1231 K C -1.378 175.190 176.600 -0.054 0.000 0.995 1231 K CA -0.707 55.555 56.287 -0.040 0.000 0.860 1231 K CB 1.707 34.188 32.500 -0.031 0.000 1.264 1231 K HN 0.643 nan 8.250 nan 0.000 0.451 1232 E N 1.289 121.445 120.200 -0.073 0.000 2.422 1232 E HA 0.163 4.513 4.350 0.000 0.000 0.260 1232 E C -0.373 176.159 176.600 -0.113 0.000 1.108 1232 E CA 0.120 56.458 56.400 -0.103 0.000 0.943 1232 E CB 1.040 30.651 29.700 -0.147 0.000 0.961 1232 E HN 0.603 nan 8.360 nan 0.000 0.443 1233 S N 0.610 116.231 115.700 -0.131 0.000 2.552 1233 S HA 0.222 4.692 4.470 0.000 0.000 0.272 1233 S C -1.076 173.481 174.600 -0.072 0.000 1.150 1233 S CA -0.686 57.467 58.200 -0.079 0.000 0.849 1233 S CB 0.405 63.595 63.200 -0.017 0.000 1.113 1233 S HN 0.507 nan 8.310 nan 0.000 0.458 1234 Y N 2.189 122.560 120.300 0.118 0.000 2.471 1234 Y HA 0.323 4.873 4.550 0.000 0.000 0.286 1234 Y C 2.268 178.252 175.900 0.140 0.000 1.188 1234 Y CA 0.504 58.754 58.100 0.249 0.000 1.286 1234 Y CB -0.363 38.232 38.460 0.224 0.000 1.072 1234 Y HN 0.832 nan 8.280 nan 0.000 0.517 1235 A N 1.108 124.014 122.820 0.144 0.000 1.927 1235 A HA -0.258 4.062 4.320 0.000 0.000 0.220 1235 A C 2.177 179.765 177.584 0.006 0.000 1.185 1235 A CA 2.319 54.404 52.037 0.081 0.000 0.639 1235 A CB -1.083 17.933 19.000 0.027 0.000 0.820 1235 A HN 0.669 nan 8.150 nan 0.000 0.451 1236 I N -4.305 116.124 120.570 -0.235 0.000 2.546 1236 I HA -0.163 4.007 4.170 0.000 0.000 0.255 1236 I C 2.150 178.129 176.117 -0.231 0.000 1.163 1236 I CA 1.368 62.487 61.300 -0.302 0.000 1.457 1236 I CB -0.495 37.216 38.000 -0.482 0.000 1.092 1236 I HN 0.285 nan 8.210 nan 0.000 0.434 1237 Y N 1.287 121.684 120.300 0.162 0.000 2.269 1237 Y HA 0.051 4.601 4.550 0.000 0.000 0.294 1237 Y C 2.711 178.703 175.900 0.153 0.000 1.120 1237 Y CA 0.758 58.952 58.100 0.157 0.000 1.159 1237 Y CB -1.153 37.415 38.460 0.181 0.000 1.024 1237 Y HN -0.082 nan 8.280 nan 0.000 0.532 1238 V N -0.635 119.452 119.914 0.288 0.000 2.332 1238 V HA -0.338 3.782 4.120 0.000 0.000 0.248 1238 V C 2.023 178.206 176.094 0.148 0.000 1.055 1238 V CA 2.002 64.425 62.300 0.205 0.000 1.038 1238 V CB -0.838 31.104 31.823 0.197 0.000 0.651 1238 V HN 0.413 nan 8.190 nan 0.000 0.450 1239 Y N 0.751 121.086 120.300 0.059 0.000 2.242 1239 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 1239 Y C 2.502 178.429 175.900 0.044 0.000 1.137 1239 Y CA 1.807 59.928 58.100 0.035 0.000 1.181 1239 Y CB -0.074 38.386 38.460 -0.001 0.000 0.989 1239 Y HN 0.181 nan 8.280 nan 0.000 0.527 1240 K N -0.871 119.639 120.400 0.184 0.000 2.002 1240 K HA -0.162 4.158 4.320 0.000 0.000 0.209 1240 K C 1.934 178.570 176.600 0.060 0.000 1.048 1240 K CA 1.755 58.120 56.287 0.130 0.000 0.930 1240 K CB -0.498 32.099 32.500 0.161 0.000 0.714 1240 K HN 0.119 nan 8.250 nan 0.000 0.438 1241 V N 1.720 121.678 119.914 0.073 0.000 2.392 1241 V HA -0.235 3.885 4.120 0.000 0.000 0.249 1241 V C 2.174 178.257 176.094 -0.018 0.000 1.059 1241 V CA 1.412 63.735 62.300 0.037 0.000 1.051 1241 V CB -0.422 31.438 31.823 0.062 0.000 0.658 1241 V HN 0.275 nan 8.190 nan 0.000 0.455 1242 L N 0.212 121.397 121.223 -0.064 0.000 2.046 1242 L HA -0.126 4.214 4.340 0.000 0.000 0.208 1242 L C 2.421 179.222 176.870 -0.116 0.000 1.077 1242 L CA 1.953 56.725 54.840 -0.112 0.000 0.747 1242 L CB -0.755 41.154 42.059 -0.250 0.000 0.896 1242 L HN 0.129 nan 8.230 nan 0.000 0.432 1243 K N -0.281 120.027 120.400 -0.152 0.000 2.147 1243 K HA -0.175 4.145 4.320 0.000 0.000 0.205 1243 K C 2.058 178.636 176.600 -0.036 0.000 1.049 1243 K CA 1.560 57.796 56.287 -0.084 0.000 0.936 1243 K CB -0.300 32.181 32.500 -0.032 0.000 0.722 1243 K HN 0.610 nan 8.250 nan 0.000 0.446 1244 Q N 0.277 120.057 119.800 -0.034 0.000 2.123 1244 Q HA -0.083 4.258 4.340 0.000 0.000 0.199 1244 Q C 2.143 178.098 176.000 -0.075 0.000 0.966 1244 Q CA 1.510 57.293 55.803 -0.034 0.000 0.845 1244 Q CB 0.012 28.739 28.738 -0.019 0.000 0.907 1244 Q HN 0.289 nan 8.270 nan 0.000 0.439 1245 V N -3.200 116.644 119.914 -0.117 0.000 2.992 1245 V HA 0.064 4.184 4.120 0.000 0.000 0.250 1245 V C 0.472 176.321 176.094 -0.409 0.000 1.090 1245 V CA 0.715 62.859 62.300 -0.260 0.000 1.101 1245 V CB 0.189 31.826 31.823 -0.309 0.000 0.743 1245 V HN 0.247 nan 8.190 nan 0.000 0.468 1246 H N 0.111 119.152 119.070 -0.048 0.000 2.538 1246 H HA 0.367 4.923 4.556 0.000 0.000 0.239 1246 H C -2.384 172.911 175.328 -0.056 0.000 1.401 1246 H CA -1.525 54.494 56.048 -0.048 0.000 1.499 1246 H CB 1.473 31.202 29.762 -0.054 0.000 1.624 1246 H HN 0.234 nan 8.280 nan 0.000 0.524 1247 P HA -0.162 nan 4.420 nan 0.000 0.217 1247 P C 0.777 178.093 177.300 0.027 0.000 1.151 1247 P CA 1.432 64.546 63.100 0.025 0.000 0.849 1247 P CB 0.481 32.194 31.700 0.021 0.000 0.787 1248 D N -2.312 118.110 120.400 0.037 0.000 2.368 1248 D HA 0.076 4.716 4.640 0.000 0.000 0.218 1248 D C 0.037 176.339 176.300 0.003 0.000 1.112 1248 D CA 0.504 54.517 54.000 0.021 0.000 0.834 1248 D CB -0.017 40.794 40.800 0.019 0.000 0.953 1248 D HN 0.129 nan 8.370 nan 0.000 0.505 1249 T N 0.144 114.694 114.554 -0.008 0.000 2.794 1249 T HA 0.567 4.917 4.350 0.000 0.000 0.280 1249 T C 0.625 175.292 174.700 -0.055 0.000 0.987 1249 T CA -0.634 61.438 62.100 -0.046 0.000 0.993 1249 T CB 2.212 71.022 68.868 -0.097 0.000 0.939 1249 T HN 0.010 nan 8.240 nan 0.000 0.449 1250 G N 1.363 110.149 108.800 -0.023 0.000 2.583 1250 G HA2 0.791 4.752 3.960 0.000 0.000 0.280 1250 G HA3 0.791 4.752 3.960 0.000 0.000 0.280 1250 G C -1.114 173.790 174.900 0.006 0.000 1.376 1250 G CA -0.633 44.477 45.100 0.017 0.000 1.043 1250 G HN 0.779 nan 8.290 nan 0.000 0.538 1251 I N -0.219 120.398 120.570 0.079 0.000 2.680 1251 I HA 0.370 4.541 4.170 0.000 0.000 0.291 1251 I C 0.238 176.405 176.117 0.083 0.000 1.244 1251 I CA -0.743 60.595 61.300 0.063 0.000 1.042 1251 I CB 2.052 40.087 38.000 0.059 0.000 1.277 1251 I HN 0.707 nan 8.210 nan 0.000 0.423 1252 S N 3.867 119.596 115.700 0.049 0.000 2.600 1252 S HA 0.136 4.606 4.470 0.000 0.000 0.265 1252 S C 1.279 175.907 174.600 0.047 0.000 1.325 1252 S CA 0.159 58.384 58.200 0.042 0.000 1.002 1252 S CB 1.508 64.722 63.200 0.024 0.000 0.921 1252 S HN 0.817 nan 8.310 nan 0.000 0.554 1253 S N 1.753 117.475 115.700 0.037 0.000 2.399 1253 S HA -0.140 4.330 4.470 0.000 0.000 0.231 1253 S C 1.526 176.147 174.600 0.035 0.000 1.022 1253 S CA 0.868 59.089 58.200 0.035 0.000 0.983 1253 S CB -0.582 62.631 63.200 0.021 0.000 0.803 1253 S HN 0.783 nan 8.310 nan 0.000 0.480 1254 K N 1.575 121.992 120.400 0.029 0.000 2.103 1254 K HA 0.152 4.472 4.320 0.000 0.000 0.204 1254 K C 2.595 179.214 176.600 0.031 0.000 1.052 1254 K CA 1.025 57.328 56.287 0.027 0.000 0.945 1254 K CB -0.507 32.005 32.500 0.019 0.000 0.722 1254 K HN 0.482 nan 8.250 nan 0.000 0.443 1255 A N 1.442 124.280 122.820 0.030 0.000 1.902 1255 A HA -0.192 4.128 4.320 0.000 0.000 0.217 1255 A C 2.136 179.749 177.584 0.047 0.000 1.181 1255 A CA 1.483 53.537 52.037 0.028 0.000 0.623 1255 A CB -0.385 18.627 19.000 0.020 0.000 0.818 1255 A HN 0.217 nan 8.150 nan 0.000 0.443 1256 M N -0.163 119.474 119.600 0.063 0.000 2.213 1256 M HA -0.070 4.411 4.480 0.000 0.000 0.263 1256 M C 2.217 178.570 176.300 0.089 0.000 1.062 1256 M CA 2.006 57.358 55.300 0.086 0.000 1.105 1256 M CB -0.606 32.051 32.600 0.095 0.000 1.385 1256 M HN 0.373 nan 8.290 nan 0.000 0.417 1257 S N -0.120 115.622 115.700 0.070 0.000 2.368 1257 S HA -0.063 4.408 4.470 0.000 0.000 0.224 1257 S C 1.867 176.516 174.600 0.082 0.000 1.029 1257 S CA 1.195 59.437 58.200 0.070 0.000 0.988 1257 S CB -0.318 62.912 63.200 0.050 0.000 0.838 1257 S HN 0.516 nan 8.310 nan 0.000 0.462 1258 I N 2.014 122.625 120.570 0.069 0.000 2.163 1258 I HA -0.172 3.999 4.170 0.000 0.000 0.243 1258 I C 2.410 178.598 176.117 0.118 0.000 1.085 1258 I CA 1.438 62.782 61.300 0.073 0.000 1.347 1258 I CB -1.225 36.798 38.000 0.038 0.000 1.044 1258 I HN 0.399 nan 8.210 nan 0.000 0.408 1259 M N 0.071 119.738 119.600 0.113 0.000 2.159 1259 M HA -0.204 4.276 4.480 0.000 0.000 0.263 1259 M C 2.026 178.459 176.300 0.222 0.000 1.063 1259 M CA 1.522 56.921 55.300 0.166 0.000 1.110 1259 M CB -1.748 30.930 32.600 0.130 0.000 1.374 1259 M HN 0.290 nan 8.290 nan 0.000 0.411 1260 N N 0.293 119.103 118.700 0.184 0.000 2.142 1260 N HA -0.080 4.660 4.740 0.000 0.000 0.186 1260 N C 1.641 177.257 175.510 0.176 0.000 1.023 1260 N CA 1.604 54.778 53.050 0.207 0.000 0.852 1260 N CB 0.029 38.626 38.487 0.184 0.000 0.998 1260 N HN 0.156 nan 8.380 nan 0.000 0.424 1261 S N -0.410 115.382 115.700 0.153 0.000 2.368 1261 S HA -0.103 4.367 4.470 0.000 0.000 0.225 1261 S C 1.565 176.252 174.600 0.146 0.000 1.030 1261 S CA 0.935 59.213 58.200 0.130 0.000 0.999 1261 S CB -0.531 62.739 63.200 0.117 0.000 0.844 1261 S HN 0.490 nan 8.310 nan 0.000 0.459 1262 F N 2.634 122.602 119.950 0.030 0.000 2.069 1262 F HA -0.148 4.379 4.527 0.000 0.000 0.298 1262 F C 2.115 177.911 175.800 -0.007 0.000 1.113 1262 F CA 1.200 59.208 58.000 0.013 0.000 1.214 1262 F CB -0.779 38.226 39.000 0.008 0.000 0.978 1262 F HN -0.028 nan 8.300 nan 0.000 0.474 1263 V N 0.939 120.753 119.914 -0.166 0.000 2.287 1263 V HA -0.366 3.754 4.120 0.000 0.000 0.248 1263 V C 2.081 178.018 176.094 -0.263 0.000 1.053 1263 V CA 2.497 64.565 62.300 -0.387 0.000 1.027 1263 V CB -1.100 30.426 31.823 -0.495 0.000 0.646 1263 V HN 0.413 nan 8.190 nan 0.000 0.447 1264 N N -0.130 118.527 118.700 -0.073 0.000 2.120 1264 N HA -0.214 4.526 4.740 0.000 0.000 0.188 1264 N C 1.709 177.236 175.510 0.029 0.000 1.024 1264 N CA 1.406 54.473 53.050 0.028 0.000 0.852 1264 N CB -0.189 38.340 38.487 0.071 0.000 1.003 1264 N HN 0.530 nan 8.380 nan 0.000 0.424 1265 D N 0.411 120.798 120.400 -0.022 0.000 2.084 1265 D HA -0.102 4.538 4.640 0.000 0.000 0.194 1265 D C 1.820 178.077 176.300 -0.071 0.000 0.990 1265 D CA 0.832 54.819 54.000 -0.020 0.000 0.826 1265 D CB -0.154 40.645 40.800 -0.001 0.000 0.971 1265 D HN -0.036 nan 8.370 nan 0.000 0.453 1266 V N 0.396 120.172 119.914 -0.230 0.000 2.407 1266 V HA -0.173 3.947 4.120 0.000 0.000 0.248 1266 V C 2.242 178.266 176.094 -0.118 0.000 1.055 1266 V CA 1.523 63.675 62.300 -0.246 0.000 1.049 1266 V CB -0.762 30.769 31.823 -0.487 0.000 0.662 1266 V HN 0.214 nan 8.190 nan 0.000 0.455 1267 F N 1.749 121.575 119.950 -0.207 0.000 2.095 1267 F HA -0.205 4.322 4.527 0.000 0.000 0.298 1267 F C 2.374 178.125 175.800 -0.081 0.000 1.104 1267 F CA 2.225 60.147 58.000 -0.130 0.000 1.232 1267 F CB -0.299 38.647 39.000 -0.089 0.000 0.987 1267 F HN 0.277 nan 8.300 nan 0.000 0.475 1268 E N 0.037 120.409 120.200 0.287 0.000 2.051 1268 E HA -0.208 4.142 4.350 0.000 0.000 0.192 1268 E C 2.304 178.911 176.600 0.012 0.000 0.991 1268 E CA 1.297 57.800 56.400 0.172 0.000 0.799 1268 E CB -0.380 29.401 29.700 0.136 0.000 0.748 1268 E HN 0.431 nan 8.360 nan 0.000 0.449 1269 R N 0.581 121.072 120.500 -0.015 0.000 2.083 1269 R HA -0.145 4.195 4.340 0.000 0.000 0.237 1269 R C 2.450 178.700 176.300 -0.083 0.000 1.137 1269 R CA 1.475 57.551 56.100 -0.041 0.000 0.951 1269 R CB -0.462 29.813 30.300 -0.041 0.000 0.851 1269 R HN 0.229 nan 8.270 nan 0.000 0.434 1270 I N 0.361 120.848 120.570 -0.138 0.000 2.286 1270 I HA -0.193 3.977 4.170 0.000 0.000 0.245 1270 I C 2.620 178.609 176.117 -0.213 0.000 1.104 1270 I CA 1.062 62.258 61.300 -0.174 0.000 1.397 1270 I CB -0.358 37.513 38.000 -0.216 0.000 1.072 1270 I HN 0.166 nan 8.210 nan 0.000 0.417 1271 A N 0.871 123.511 122.820 -0.300 0.000 1.933 1271 A HA -0.105 4.215 4.320 0.000 0.000 0.218 1271 A C 2.413 179.906 177.584 -0.150 0.000 1.175 1271 A CA 1.860 53.725 52.037 -0.286 0.000 0.628 1271 A CB -1.336 17.443 19.000 -0.369 0.000 0.814 1271 A HN 0.461 nan 8.150 nan 0.000 0.444 1272 G N -0.547 108.195 108.800 -0.097 0.000 2.394 1272 G HA2 -0.174 3.787 3.960 0.000 0.000 0.215 1272 G HA3 -0.174 3.787 3.960 0.000 0.000 0.215 1272 G C 1.447 176.302 174.900 -0.076 0.000 1.165 1272 G CA 1.204 46.268 45.100 -0.059 0.000 0.784 1272 G HN 0.541 nan 8.290 nan 0.000 0.535 1273 E N 1.121 121.276 120.200 -0.076 0.000 2.110 1273 E HA 0.031 4.381 4.350 0.000 0.000 0.193 1273 E C 2.615 179.151 176.600 -0.107 0.000 0.988 1273 E CA 1.398 57.757 56.400 -0.069 0.000 0.804 1273 E CB -0.506 29.165 29.700 -0.049 0.000 0.745 1273 E HN 0.280 nan 8.360 nan 0.000 0.458 1274 A N -0.129 122.615 122.820 -0.127 0.000 1.930 1274 A HA -0.144 4.176 4.320 0.000 0.000 0.217 1274 A C 2.416 179.890 177.584 -0.183 0.000 1.175 1274 A CA 1.823 53.774 52.037 -0.144 0.000 0.627 1274 A CB -0.994 17.914 19.000 -0.155 0.000 0.815 1274 A HN 0.332 nan 8.150 nan 0.000 0.443 1275 S N -0.683 114.907 115.700 -0.183 0.000 2.356 1275 S HA -0.210 4.260 4.470 0.000 0.000 0.223 1275 S C 2.214 176.638 174.600 -0.293 0.000 1.032 1275 S CA 1.632 59.693 58.200 -0.232 0.000 1.005 1275 S CB -0.343 62.780 63.200 -0.128 0.000 0.867 1275 S HN 0.591 nan 8.310 nan 0.000 0.449 1276 R N -0.253 120.097 120.500 -0.250 0.000 2.083 1276 R HA -0.045 4.295 4.340 0.000 0.000 0.237 1276 R C 2.248 178.068 176.300 -0.800 0.000 1.137 1276 R CA 1.559 57.365 56.100 -0.490 0.000 0.951 1276 R CB -0.533 29.539 30.300 -0.380 0.000 0.851 1276 R HN 0.337 nan 8.270 nan 0.000 0.434 1277 L N 0.386 121.361 121.223 -0.414 0.000 2.012 1277 L HA -0.171 4.169 4.340 0.000 0.000 0.210 1277 L C 2.279 179.046 176.870 -0.171 0.000 1.073 1277 L CA 2.141 56.858 54.840 -0.205 0.000 0.748 1277 L CB -1.090 40.913 42.059 -0.094 0.000 0.891 1277 L HN 0.223 nan 8.230 nan 0.000 0.431 1278 A N -1.704 120.984 122.820 -0.222 0.000 1.877 1278 A HA -0.252 4.068 4.320 0.000 0.000 0.216 1278 A C 2.153 179.644 177.584 -0.155 0.000 1.186 1278 A CA 1.810 53.731 52.037 -0.194 0.000 0.620 1278 A CB -0.922 17.919 19.000 -0.264 0.000 0.822 1278 A HN 0.630 nan 8.150 nan 0.000 0.443 1279 H N -2.316 116.655 119.070 -0.166 0.000 2.321 1279 H HA -0.164 4.393 4.556 0.000 0.000 0.300 1279 H C 1.982 177.308 175.328 -0.004 0.000 1.087 1279 H CA 1.901 57.884 56.048 -0.109 0.000 1.319 1279 H CB -0.213 29.456 29.762 -0.153 0.000 1.379 1279 H HN 0.578 nan 8.280 nan 0.000 0.501 1280 Y N 0.608 120.980 120.300 0.119 0.000 2.207 1280 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 1280 Y C 1.841 177.764 175.900 0.039 0.000 1.156 1280 Y CA 0.858 58.994 58.100 0.060 0.000 1.182 1280 Y CB -0.403 38.079 38.460 0.036 0.000 0.979 1280 Y HN 0.326 nan 8.280 nan 0.000 0.521 1281 N N 0.299 119.098 118.700 0.165 0.000 2.268 1281 N HA -0.006 4.735 4.740 0.000 0.000 0.204 1281 N C -0.178 175.370 175.510 0.064 0.000 1.124 1281 N CA 0.171 53.278 53.050 0.094 0.000 0.838 1281 N CB 0.072 38.595 38.487 0.060 0.000 0.994 1281 N HN 0.272 nan 8.380 nan 0.000 0.489 1282 K N 0.879 121.327 120.400 0.079 0.000 3.077 1282 K HA -0.176 4.144 4.320 0.000 0.000 0.264 1282 K C -0.710 175.909 176.600 0.031 0.000 1.008 1282 K CA 0.674 57.000 56.287 0.064 0.000 0.740 1282 K CB -0.734 31.800 32.500 0.056 0.000 1.273 1282 K HN 0.187 nan 8.250 nan 0.000 0.477 1283 R N -0.305 120.196 120.500 0.002 0.000 2.664 1283 R HA 0.281 4.621 4.340 0.000 0.000 0.286 1283 R C 0.930 177.202 176.300 -0.046 0.000 0.967 1283 R CA -0.701 55.386 56.100 -0.021 0.000 0.933 1283 R CB 1.239 31.518 30.300 -0.035 0.000 1.146 1283 R HN 0.163 nan 8.270 nan 0.000 0.468 1284 S N -1.127 114.552 115.700 -0.035 0.000 2.577 1284 S HA 0.105 4.575 4.470 0.000 0.000 0.219 1284 S C 0.175 174.738 174.600 -0.062 0.000 0.962 1284 S CA -0.282 57.893 58.200 -0.042 0.000 0.921 1284 S CB 0.169 63.363 63.200 -0.011 0.000 0.789 1284 S HN 0.529 nan 8.310 nan 0.000 0.497 1285 T N 2.272 116.786 114.554 -0.066 0.000 2.841 1285 T HA 0.563 4.914 4.350 0.000 0.000 0.283 1285 T C -0.568 174.082 174.700 -0.084 0.000 1.000 1285 T CA -0.498 61.563 62.100 -0.064 0.000 0.977 1285 T CB 1.596 70.440 68.868 -0.041 0.000 0.979 1285 T HN 0.180 nan 8.240 nan 0.000 0.446 1286 I N 3.781 124.299 120.570 -0.088 0.000 2.307 1286 I HA 0.317 4.487 4.170 0.000 0.000 0.289 1286 I C 1.076 177.147 176.117 -0.077 0.000 1.021 1286 I CA -0.312 60.929 61.300 -0.099 0.000 1.224 1286 I CB 1.033 38.963 38.000 -0.115 0.000 1.376 1286 I HN 0.771 nan 8.210 nan 0.000 0.470 1287 T N 0.735 115.247 114.554 -0.069 0.000 2.870 1287 T HA 0.226 4.576 4.350 0.000 0.000 0.277 1287 T C 1.266 175.927 174.700 -0.063 0.000 1.000 1287 T CA -0.065 62.001 62.100 -0.056 0.000 0.982 1287 T CB 1.413 70.257 68.868 -0.039 0.000 1.249 1287 T HN 0.513 nan 8.240 nan 0.000 0.589 1288 S N -0.399 115.269 115.700 -0.054 0.000 2.442 1288 S HA -0.091 4.379 4.470 0.000 0.000 0.236 1288 S C 1.984 176.553 174.600 -0.051 0.000 1.007 1288 S CA 0.152 58.318 58.200 -0.057 0.000 0.965 1288 S CB -0.555 62.618 63.200 -0.045 0.000 0.773 1288 S HN 0.598 nan 8.310 nan 0.000 0.504 1289 R N 1.322 121.797 120.500 -0.042 0.000 2.092 1289 R HA 0.008 4.348 4.340 0.000 0.000 0.231 1289 R C 2.001 178.274 176.300 -0.044 0.000 1.119 1289 R CA 1.392 57.471 56.100 -0.035 0.000 0.970 1289 R CB -0.373 29.912 30.300 -0.026 0.000 0.864 1289 R HN 0.611 nan 8.270 nan 0.000 0.440 1290 E N 0.473 120.638 120.200 -0.058 0.000 2.107 1290 E HA -0.098 4.252 4.350 0.000 0.000 0.191 1290 E C 2.066 178.617 176.600 -0.081 0.000 0.982 1290 E CA 0.502 56.859 56.400 -0.071 0.000 0.809 1290 E CB -0.167 29.478 29.700 -0.093 0.000 0.756 1290 E HN 0.219 nan 8.360 nan 0.000 0.459 1291 I N 1.637 122.152 120.570 -0.092 0.000 2.226 1291 I HA -0.256 3.914 4.170 0.000 0.000 0.245 1291 I C 2.662 178.731 176.117 -0.080 0.000 1.100 1291 I CA 1.276 62.512 61.300 -0.106 0.000 1.374 1291 I CB -1.123 36.808 38.000 -0.116 0.000 1.057 1291 I HN 0.192 nan 8.210 nan 0.000 0.413 1292 Q N 0.691 120.454 119.800 -0.061 0.000 2.046 1292 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 1292 Q C 2.130 178.108 176.000 -0.036 0.000 0.975 1292 Q CA 2.382 58.159 55.803 -0.044 0.000 0.836 1292 Q CB 0.026 28.745 28.738 -0.032 0.000 0.896 1292 Q HN 0.409 nan 8.270 nan 0.000 0.428 1293 T N 0.691 115.225 114.554 -0.034 0.000 2.788 1293 T HA -0.101 4.249 4.350 0.000 0.000 0.268 1293 T C 1.778 176.461 174.700 -0.027 0.000 1.044 1293 T CA 1.101 63.187 62.100 -0.023 0.000 1.139 1293 T CB -0.388 68.472 68.868 -0.014 0.000 0.867 1293 T HN 0.478 nan 8.240 nan 0.000 0.454 1294 A N 1.069 123.862 122.820 -0.045 0.000 1.883 1294 A HA -0.068 4.252 4.320 0.000 0.000 0.217 1294 A C 2.573 180.127 177.584 -0.049 0.000 1.186 1294 A CA 1.405 53.410 52.037 -0.052 0.000 0.624 1294 A CB -1.088 17.861 19.000 -0.084 0.000 0.822 1294 A HN 0.351 nan 8.150 nan 0.000 0.444 1295 V N -0.281 119.600 119.914 -0.055 0.000 2.392 1295 V HA -0.252 3.868 4.120 0.000 0.000 0.249 1295 V C 2.634 178.709 176.094 -0.031 0.000 1.059 1295 V CA 2.324 64.595 62.300 -0.048 0.000 1.051 1295 V CB -0.767 31.027 31.823 -0.047 0.000 0.658 1295 V HN 0.597 nan 8.190 nan 0.000 0.455 1296 R N -0.622 119.863 120.500 -0.026 0.000 2.090 1296 R HA -0.025 4.315 4.340 0.000 0.000 0.228 1296 R C 2.186 178.478 176.300 -0.013 0.000 1.110 1296 R CA 1.194 57.284 56.100 -0.018 0.000 0.973 1296 R CB -0.136 30.155 30.300 -0.014 0.000 0.869 1296 R HN 0.435 nan 8.270 nan 0.000 0.440 1297 L N -0.020 121.196 121.223 -0.011 0.000 2.240 1297 L HA -0.080 4.260 4.340 0.000 0.000 0.211 1297 L C 1.908 178.774 176.870 -0.006 0.000 1.106 1297 L CA 0.734 55.572 54.840 -0.004 0.000 0.793 1297 L CB -0.024 42.038 42.059 0.005 0.000 0.927 1297 L HN 0.206 nan 8.230 nan 0.000 0.446 1298 L N -0.988 120.226 121.223 -0.014 0.000 2.202 1298 L HA 0.068 4.408 4.340 0.000 0.000 0.205 1298 L C 0.683 177.548 176.870 -0.008 0.000 1.083 1298 L CA 0.229 55.061 54.840 -0.013 0.000 0.790 1298 L CB 0.142 42.185 42.059 -0.027 0.000 0.942 1298 L HN 0.072 nan 8.230 nan 0.000 0.452 1299 L N 0.021 121.238 121.223 -0.011 0.000 2.357 1299 L HA 0.363 4.703 4.340 0.000 0.000 0.273 1299 L C -2.169 174.696 176.870 -0.010 0.000 1.080 1299 L CA -2.122 52.715 54.840 -0.005 0.000 0.803 1299 L CB 0.085 42.141 42.059 -0.006 0.000 1.174 1299 L HN -0.202 nan 8.230 nan 0.000 0.443 1300 P HA 0.065 nan 4.420 nan 0.000 0.272 1300 P C 0.865 178.146 177.300 -0.032 0.000 1.223 1300 P CA -0.023 63.069 63.100 -0.014 0.000 0.784 1300 P CB 0.837 32.532 31.700 -0.008 0.000 0.923 1301 G N 2.066 110.846 108.800 -0.035 0.000 3.051 1301 G HA2 -0.419 3.541 3.960 0.000 0.000 0.266 1301 G HA3 -0.419 3.541 3.960 0.000 0.000 0.266 1301 G C 1.462 176.309 174.900 -0.088 0.000 1.060 1301 G CA 1.663 46.733 45.100 -0.050 0.000 0.757 1301 G HN 0.564 nan 8.290 nan 0.000 0.926 1302 E N 0.335 120.465 120.200 -0.117 0.000 2.077 1302 E HA 0.025 4.375 4.350 0.000 0.000 0.193 1302 E C 2.753 179.182 176.600 -0.285 0.000 0.989 1302 E CA 0.921 57.184 56.400 -0.228 0.000 0.800 1302 E CB -0.365 29.209 29.700 -0.209 0.000 0.746 1302 E HN 0.536 nan 8.360 nan 0.000 0.452 1303 L N -0.289 120.849 121.223 -0.142 0.000 2.083 1303 L HA -0.149 4.192 4.340 0.000 0.000 0.209 1303 L C 2.451 179.288 176.870 -0.055 0.000 1.083 1303 L CA 1.009 55.803 54.840 -0.076 0.000 0.752 1303 L CB -0.549 41.505 42.059 -0.009 0.000 0.899 1303 L HN 0.203 nan 8.230 nan 0.000 0.433 1304 A N 0.389 123.175 122.820 -0.057 0.000 1.877 1304 A HA -0.231 4.089 4.320 0.000 0.000 0.216 1304 A C 2.325 179.891 177.584 -0.031 0.000 1.186 1304 A CA 1.765 53.781 52.037 -0.035 0.000 0.620 1304 A CB -0.355 18.626 19.000 -0.032 0.000 0.822 1304 A HN 0.326 nan 8.150 nan 0.000 0.443 1305 K N -0.984 119.374 120.400 -0.070 0.000 2.032 1305 K HA -0.197 4.123 4.320 0.000 0.000 0.209 1305 K C 1.915 178.561 176.600 0.076 0.000 1.048 1305 K CA 1.876 58.145 56.287 -0.030 0.000 0.927 1305 K CB -0.454 32.002 32.500 -0.073 0.000 0.712 1305 K HN 0.770 nan 8.250 nan 0.000 0.441 1306 H N -0.226 118.844 119.070 -0.001 0.000 2.423 1306 H HA -0.017 4.539 4.556 0.000 0.000 0.297 1306 H C 2.176 177.502 175.328 -0.003 0.000 1.075 1306 H CA 0.431 56.478 56.048 -0.001 0.000 1.342 1306 H CB 0.083 29.846 29.762 0.002 0.000 1.395 1306 H HN 0.284 nan 8.280 nan 0.000 0.530 1307 A N 0.745 123.629 122.820 0.106 0.000 1.873 1307 A HA -0.123 4.197 4.320 0.000 0.000 0.215 1307 A C 2.584 180.184 177.584 0.028 0.000 1.186 1307 A CA 1.297 53.364 52.037 0.050 0.000 0.616 1307 A CB -0.804 18.208 19.000 0.020 0.000 0.823 1307 A HN 0.200 nan 8.150 nan 0.000 0.442 1308 V N 0.101 120.030 119.914 0.025 0.000 2.332 1308 V HA -0.248 3.872 4.120 0.000 0.000 0.248 1308 V C 2.821 178.927 176.094 0.020 0.000 1.055 1308 V CA 2.394 64.702 62.300 0.013 0.000 1.038 1308 V CB -0.772 31.056 31.823 0.009 0.000 0.651 1308 V HN 0.576 nan 8.190 nan 0.000 0.450 1309 S N -0.712 115.012 115.700 0.040 0.000 2.356 1309 S HA -0.181 4.289 4.470 0.000 0.000 0.223 1309 S C 1.948 176.557 174.600 0.016 0.000 1.032 1309 S CA 1.292 59.510 58.200 0.030 0.000 1.005 1309 S CB -0.289 62.935 63.200 0.039 0.000 0.867 1309 S HN 0.626 nan 8.310 nan 0.000 0.449 1310 E N 0.759 120.970 120.200 0.018 0.000 2.110 1310 E HA -0.091 4.260 4.350 0.000 0.000 0.193 1310 E C 2.306 178.905 176.600 -0.001 0.000 0.988 1310 E CA 1.090 57.494 56.400 0.006 0.000 0.804 1310 E CB -0.515 29.191 29.700 0.009 0.000 0.745 1310 E HN 0.562 nan 8.360 nan 0.000 0.458 1311 G N 0.824 109.621 108.800 -0.004 0.000 2.404 1311 G HA2 -0.222 3.739 3.960 0.000 0.000 0.215 1311 G HA3 -0.222 3.739 3.960 0.000 0.000 0.215 1311 G C 1.695 176.587 174.900 -0.013 0.000 1.174 1311 G CA 1.259 46.348 45.100 -0.019 0.000 0.780 1311 G HN 0.196 nan 8.290 nan 0.000 0.537 1312 T N 0.439 114.990 114.554 -0.004 0.000 2.746 1312 T HA -0.098 4.252 4.350 0.000 0.000 0.267 1312 T C 2.204 176.909 174.700 0.009 0.000 1.039 1312 T CA 1.582 63.682 62.100 0.001 0.000 1.142 1312 T CB -0.139 68.732 68.868 0.004 0.000 0.866 1312 T HN 0.402 nan 8.240 nan 0.000 0.444 1313 K N 1.177 121.582 120.400 0.008 0.000 2.002 1313 K HA -0.067 4.253 4.320 0.000 0.000 0.209 1313 K C 2.555 179.168 176.600 0.022 0.000 1.048 1313 K CA 1.360 57.655 56.287 0.013 0.000 0.930 1313 K CB -0.402 32.103 32.500 0.007 0.000 0.714 1313 K HN 0.259 nan 8.250 nan 0.000 0.438 1314 A N 0.733 123.562 122.820 0.015 0.000 1.940 1314 A HA -0.130 4.190 4.320 0.000 0.000 0.219 1314 A C 2.241 179.853 177.584 0.048 0.000 1.176 1314 A CA 1.854 53.905 52.037 0.023 0.000 0.631 1314 A CB -0.643 18.353 19.000 -0.008 0.000 0.814 1314 A HN 0.215 nan 8.150 nan 0.000 0.446 1315 V N -0.711 119.221 119.914 0.029 0.000 2.270 1315 V HA -0.201 3.919 4.120 0.000 0.000 0.245 1315 V C 2.720 178.875 176.094 0.102 0.000 1.043 1315 V CA 2.411 64.743 62.300 0.054 0.000 1.014 1315 V CB -1.345 30.488 31.823 0.016 0.000 0.645 1315 V HN 0.580 nan 8.190 nan 0.000 0.447 1316 T N -0.179 114.412 114.554 0.062 0.000 2.720 1316 T HA -0.282 4.068 4.350 0.000 0.000 0.268 1316 T C 1.944 176.681 174.700 0.061 0.000 1.037 1316 T CA 2.068 64.200 62.100 0.053 0.000 1.144 1316 T CB -0.242 68.644 68.868 0.031 0.000 0.864 1316 T HN 0.483 nan 8.240 nan 0.000 0.444 1317 K N -0.236 120.206 120.400 0.069 0.000 2.097 1317 K HA -0.131 4.189 4.320 0.000 0.000 0.205 1317 K C 2.192 178.848 176.600 0.094 0.000 1.050 1317 K CA 1.090 57.417 56.287 0.066 0.000 0.938 1317 K CB -0.285 32.251 32.500 0.061 0.000 0.718 1317 K HN 0.411 nan 8.250 nan 0.000 0.442 1318 Y N 1.529 121.827 120.300 -0.003 0.000 2.242 1318 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 1318 Y C 1.989 177.887 175.900 -0.003 0.000 1.137 1318 Y CA 1.953 60.052 58.100 -0.003 0.000 1.181 1318 Y CB -0.245 38.213 38.460 -0.005 0.000 0.989 1318 Y HN 0.041 nan 8.280 nan 0.000 0.527 1319 T N -0.830 113.779 114.554 0.093 0.000 2.904 1319 T HA -0.149 4.201 4.350 0.000 0.000 0.267 1319 T C 2.021 176.689 174.700 -0.054 0.000 1.059 1319 T CA 1.428 63.531 62.100 0.005 0.000 1.137 1319 T CB -0.467 68.440 68.868 0.065 0.000 0.879 1319 T HN 0.524 nan 8.240 nan 0.000 0.467 1320 S N 0.823 116.504 115.700 -0.032 0.000 2.515 1320 S HA 0.373 4.843 4.470 0.000 0.000 0.231 1320 S C 0.894 175.457 174.600 -0.062 0.000 0.987 1320 S CA 0.102 58.281 58.200 -0.036 0.000 0.936 1320 S CB -0.201 62.991 63.200 -0.013 0.000 0.766 1320 S HN 0.487 nan 8.310 nan 0.000 0.528 1321 A N 0.988 123.742 122.820 -0.110 0.000 2.263 1321 A HA 0.758 5.078 4.320 0.000 0.000 0.318 1321 A C 0.227 177.722 177.584 -0.148 0.000 1.111 1321 A CA -0.469 51.496 52.037 -0.119 0.000 0.901 1321 A CB 0.468 19.395 19.000 -0.122 0.000 1.280 1321 A HN 0.608 nan 8.150 nan 0.000 0.503 1322 K N 0.000 120.330 120.400 -0.117 0.000 2.780 1322 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1322 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 1322 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543