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 1m18_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 -0.016 0.000 1.109 1229 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 1229 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 1230 R N 2.778 123.267 120.500 -0.018 0.000 2.807 1230 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 1230 R C -0.549 175.735 176.300 -0.026 0.000 0.862 1230 R CA 1.396 57.482 56.100 -0.023 0.000 1.034 1230 R CB -0.164 30.122 30.300 -0.023 0.000 0.918 1230 R HN 0.796 nan 8.270 nan 0.000 0.405 1231 K N 2.852 123.233 120.400 -0.031 0.000 2.589 1231 K HA 0.240 4.559 4.320 -0.000 0.000 0.253 1231 K C -1.227 175.345 176.600 -0.047 0.000 0.974 1231 K CA -0.916 55.349 56.287 -0.036 0.000 0.835 1231 K CB 1.613 34.097 32.500 -0.027 0.000 1.272 1231 K HN 0.450 nan 8.250 nan 0.000 0.444 1232 E N 1.286 121.446 120.200 -0.065 0.000 2.391 1232 E HA 0.289 4.639 4.350 -0.000 0.000 0.255 1232 E C -0.421 176.118 176.600 -0.102 0.000 1.187 1232 E CA -0.253 56.092 56.400 -0.092 0.000 0.941 1232 E CB 1.256 30.879 29.700 -0.129 0.000 1.010 1232 E HN 0.696 nan 8.360 nan 0.000 0.458 1233 S N 0.166 115.790 115.700 -0.126 0.000 2.586 1233 S HA 0.139 4.609 4.470 -0.000 0.000 0.277 1233 S C -1.019 173.545 174.600 -0.060 0.000 1.131 1233 S CA -0.722 57.427 58.200 -0.085 0.000 0.848 1233 S CB 0.063 63.265 63.200 0.003 0.000 1.091 1233 S HN 0.502 nan 8.310 nan 0.000 0.453 1234 Y N 2.022 122.409 120.300 0.145 0.000 2.502 1234 Y HA 0.329 4.879 4.550 0.000 0.000 0.295 1234 Y C 2.390 178.419 175.900 0.215 0.000 1.193 1234 Y CA 0.471 58.752 58.100 0.303 0.000 1.295 1234 Y CB -0.534 38.056 38.460 0.216 0.000 1.059 1234 Y HN 0.862 nan 8.280 nan 0.000 0.514 1235 A N 1.233 124.168 122.820 0.191 0.000 1.903 1235 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 1235 A C 2.214 179.829 177.584 0.052 0.000 1.191 1235 A CA 2.308 54.414 52.037 0.115 0.000 0.638 1235 A CB -1.075 17.955 19.000 0.049 0.000 0.823 1235 A HN 0.672 nan 8.150 nan 0.000 0.451 1236 I N -3.996 116.473 120.570 -0.168 0.000 2.394 1236 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 1236 I C 2.244 178.259 176.117 -0.169 0.000 1.136 1236 I CA 1.617 62.767 61.300 -0.251 0.000 1.425 1236 I CB -0.665 37.056 38.000 -0.464 0.000 1.079 1236 I HN 0.313 nan 8.210 nan 0.000 0.425 1237 Y N 1.484 121.880 120.300 0.160 0.000 2.220 1237 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 1237 Y C 2.771 178.761 175.900 0.149 0.000 1.129 1237 Y CA 0.957 59.150 58.100 0.154 0.000 1.161 1237 Y CB -1.171 37.397 38.460 0.180 0.000 0.997 1237 Y HN -0.080 nan 8.280 nan 0.000 0.522 1238 V N -0.667 119.432 119.914 0.309 0.000 2.343 1238 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 1238 V C 2.057 178.241 176.094 0.151 0.000 1.051 1238 V CA 1.966 64.394 62.300 0.214 0.000 1.036 1238 V CB -0.808 31.141 31.823 0.210 0.000 0.654 1238 V HN 0.428 nan 8.190 nan 0.000 0.451 1239 Y N 0.971 121.312 120.300 0.070 0.000 2.181 1239 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 1239 Y C 2.528 178.454 175.900 0.043 0.000 1.146 1239 Y CA 1.926 60.050 58.100 0.040 0.000 1.164 1239 Y CB -0.146 38.316 38.460 0.003 0.000 0.982 1239 Y HN 0.171 nan 8.280 nan 0.000 0.515 1240 K N -0.871 119.609 120.400 0.134 0.000 2.063 1240 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 1240 K C 1.930 178.537 176.600 0.011 0.000 1.048 1240 K CA 1.757 58.093 56.287 0.082 0.000 0.928 1240 K CB -0.449 32.130 32.500 0.131 0.000 0.713 1240 K HN 0.173 nan 8.250 nan 0.000 0.442 1241 V N 1.577 121.514 119.914 0.038 0.000 2.515 1241 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 1241 V C 2.120 178.187 176.094 -0.045 0.000 1.058 1241 V CA 1.199 63.508 62.300 0.015 0.000 1.064 1241 V CB -0.376 31.479 31.823 0.054 0.000 0.675 1241 V HN 0.265 nan 8.190 nan 0.000 0.461 1242 L N 0.387 121.551 121.223 -0.098 0.000 1.994 1242 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 1242 L C 2.413 179.192 176.870 -0.153 0.000 1.071 1242 L CA 2.001 56.759 54.840 -0.136 0.000 0.745 1242 L CB -0.827 41.084 42.059 -0.247 0.000 0.892 1242 L HN 0.106 nan 8.230 nan 0.000 0.431 1243 K N -0.032 120.228 120.400 -0.233 0.000 2.152 1243 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 1243 K C 2.111 178.669 176.600 -0.070 0.000 1.048 1243 K CA 1.635 57.834 56.287 -0.148 0.000 0.933 1243 K CB -0.518 31.903 32.500 -0.132 0.000 0.721 1243 K HN 0.613 nan 8.250 nan 0.000 0.447 1244 Q N 0.182 119.945 119.800 -0.062 0.000 2.079 1244 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 1244 Q C 2.081 178.029 176.000 -0.085 0.000 0.974 1244 Q CA 1.688 57.461 55.803 -0.049 0.000 0.840 1244 Q CB -0.067 28.653 28.738 -0.031 0.000 0.898 1244 Q HN 0.319 nan 8.270 nan 0.000 0.430 1245 V N -3.237 116.596 119.914 -0.135 0.000 2.878 1245 V HA 0.040 4.160 4.120 -0.000 0.000 0.250 1245 V C 0.499 176.317 176.094 -0.460 0.000 1.075 1245 V CA 0.809 62.934 62.300 -0.291 0.000 1.096 1245 V CB 0.126 31.741 31.823 -0.348 0.000 0.724 1245 V HN 0.256 nan 8.190 nan 0.000 0.467 1246 H N 0.049 119.090 119.070 -0.048 0.000 2.538 1246 H HA 0.368 4.924 4.556 -0.000 0.000 0.239 1246 H C -2.368 172.926 175.328 -0.057 0.000 1.401 1246 H CA -1.739 54.281 56.048 -0.046 0.000 1.499 1246 H CB 1.353 31.086 29.762 -0.048 0.000 1.624 1246 H HN 0.232 nan 8.280 nan 0.000 0.524 1247 P HA -0.173 nan 4.420 nan 0.000 0.218 1247 P C 0.780 178.093 177.300 0.021 0.000 1.152 1247 P CA 1.483 64.595 63.100 0.019 0.000 0.857 1247 P CB 0.491 32.204 31.700 0.021 0.000 0.787 1248 D N -2.507 117.914 120.400 0.035 0.000 2.402 1248 D HA 0.084 4.724 4.640 -0.000 0.000 0.216 1248 D C 0.036 176.339 176.300 0.006 0.000 1.128 1248 D CA 0.481 54.493 54.000 0.020 0.000 0.833 1248 D CB 0.114 40.924 40.800 0.017 0.000 0.971 1248 D HN 0.129 nan 8.370 nan 0.000 0.503 1249 T N 0.125 114.679 114.554 0.000 0.000 2.794 1249 T HA 0.579 4.929 4.350 -0.000 0.000 0.280 1249 T C 0.570 175.259 174.700 -0.018 0.000 0.987 1249 T CA -0.631 61.453 62.100 -0.027 0.000 0.993 1249 T CB 2.253 71.077 68.868 -0.073 0.000 0.939 1249 T HN -0.001 nan 8.240 nan 0.000 0.449 1250 G N 1.283 110.089 108.800 0.010 0.000 2.671 1250 G HA2 0.802 4.762 3.960 -0.000 0.000 0.275 1250 G HA3 0.802 4.762 3.960 -0.000 0.000 0.275 1250 G C -1.184 173.751 174.900 0.059 0.000 1.368 1250 G CA -0.650 44.489 45.100 0.065 0.000 1.044 1250 G HN 0.776 nan 8.290 nan 0.000 0.543 1251 I N -0.176 120.464 120.570 0.117 0.000 2.644 1251 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 1251 I C 0.278 176.446 176.117 0.085 0.000 1.180 1251 I CA -0.726 60.628 61.300 0.090 0.000 1.040 1251 I CB 2.080 40.145 38.000 0.108 0.000 1.255 1251 I HN 0.703 nan 8.210 nan 0.000 0.422 1252 S N 3.821 119.552 115.700 0.052 0.000 2.600 1252 S HA 0.153 4.623 4.470 -0.000 0.000 0.265 1252 S C 1.250 175.876 174.600 0.044 0.000 1.325 1252 S CA 0.158 58.382 58.200 0.040 0.000 1.002 1252 S CB 1.498 64.713 63.200 0.025 0.000 0.921 1252 S HN 0.802 nan 8.310 nan 0.000 0.554 1253 S N 1.699 117.419 115.700 0.033 0.000 2.399 1253 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 1253 S C 1.602 176.223 174.600 0.034 0.000 1.022 1253 S CA 0.550 58.769 58.200 0.032 0.000 0.983 1253 S CB -0.515 62.696 63.200 0.018 0.000 0.803 1253 S HN 0.732 nan 8.310 nan 0.000 0.480 1254 K N 2.110 122.527 120.400 0.028 0.000 2.057 1254 K HA 0.097 4.417 4.320 -0.000 0.000 0.207 1254 K C 2.557 179.177 176.600 0.034 0.000 1.049 1254 K CA 1.301 57.604 56.287 0.028 0.000 0.931 1254 K CB -0.900 31.612 32.500 0.020 0.000 0.714 1254 K HN 0.509 nan 8.250 nan 0.000 0.440 1255 A N 1.363 124.203 122.820 0.033 0.000 1.972 1255 A HA -0.161 4.158 4.320 -0.000 0.000 0.219 1255 A C 2.186 179.802 177.584 0.054 0.000 1.169 1255 A CA 1.536 53.593 52.037 0.034 0.000 0.635 1255 A CB -0.345 18.671 19.000 0.027 0.000 0.810 1255 A HN 0.235 nan 8.150 nan 0.000 0.446 1256 M N -0.409 119.231 119.600 0.066 0.000 2.229 1256 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 1256 M C 2.161 178.516 176.300 0.091 0.000 1.063 1256 M CA 1.849 57.203 55.300 0.090 0.000 1.114 1256 M CB -0.600 32.057 32.600 0.094 0.000 1.387 1256 M HN 0.335 nan 8.290 nan 0.000 0.420 1257 S N -0.154 115.589 115.700 0.071 0.000 2.383 1257 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 1257 S C 1.887 176.537 174.600 0.084 0.000 1.026 1257 S CA 1.306 59.549 58.200 0.071 0.000 0.981 1257 S CB -0.399 62.832 63.200 0.051 0.000 0.818 1257 S HN 0.593 nan 8.310 nan 0.000 0.472 1258 I N 1.239 121.853 120.570 0.074 0.000 2.226 1258 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 1258 I C 2.414 178.606 176.117 0.124 0.000 1.100 1258 I CA 0.986 62.334 61.300 0.079 0.000 1.374 1258 I CB -0.276 37.751 38.000 0.044 0.000 1.057 1258 I HN 0.348 nan 8.210 nan 0.000 0.413 1259 M N 0.035 119.708 119.600 0.121 0.000 2.159 1259 M HA -0.199 4.281 4.480 -0.000 0.000 0.263 1259 M C 2.024 178.456 176.300 0.221 0.000 1.063 1259 M CA 1.619 57.025 55.300 0.177 0.000 1.110 1259 M CB -1.651 31.033 32.600 0.141 0.000 1.374 1259 M HN 0.247 nan 8.290 nan 0.000 0.411 1260 N N 0.390 119.199 118.700 0.182 0.000 2.142 1260 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 1260 N C 1.607 177.217 175.510 0.166 0.000 1.023 1260 N CA 1.687 54.856 53.050 0.199 0.000 0.852 1260 N CB 0.004 38.599 38.487 0.179 0.000 0.998 1260 N HN 0.167 nan 8.380 nan 0.000 0.424 1261 S N -0.375 115.414 115.700 0.148 0.000 2.368 1261 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 1261 S C 1.579 176.262 174.600 0.137 0.000 1.030 1261 S CA 0.896 59.172 58.200 0.125 0.000 0.999 1261 S CB -0.530 62.740 63.200 0.117 0.000 0.844 1261 S HN 0.491 nan 8.310 nan 0.000 0.459 1262 F N 2.707 122.670 119.950 0.022 0.000 2.075 1262 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 1262 F C 2.116 177.906 175.800 -0.018 0.000 1.113 1262 F CA 1.136 59.139 58.000 0.004 0.000 1.218 1262 F CB -0.789 38.211 39.000 -0.000 0.000 0.984 1262 F HN -0.029 nan 8.300 nan 0.000 0.472 1263 V N 1.278 121.044 119.914 -0.247 0.000 2.295 1263 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 1263 V C 2.338 178.251 176.094 -0.301 0.000 1.049 1263 V CA 2.242 64.264 62.300 -0.463 0.000 1.024 1263 V CB -0.925 30.535 31.823 -0.604 0.000 0.648 1263 V HN 0.404 nan 8.190 nan 0.000 0.447 1264 N N 0.114 118.754 118.700 -0.100 0.000 2.120 1264 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 1264 N C 1.701 177.230 175.510 0.033 0.000 1.024 1264 N CA 1.772 54.833 53.050 0.018 0.000 0.852 1264 N CB -0.413 38.113 38.487 0.064 0.000 1.003 1264 N HN 0.565 nan 8.380 nan 0.000 0.424 1265 D N 0.990 121.374 120.400 -0.027 0.000 2.078 1265 D HA -0.093 4.547 4.640 -0.000 0.000 0.193 1265 D C 1.935 178.196 176.300 -0.066 0.000 0.990 1265 D CA 0.810 54.798 54.000 -0.020 0.000 0.827 1265 D CB -0.177 40.624 40.800 0.001 0.000 0.975 1265 D HN -0.067 nan 8.370 nan 0.000 0.451 1266 V N 0.480 120.262 119.914 -0.220 0.000 2.490 1266 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 1266 V C 2.255 178.277 176.094 -0.120 0.000 1.061 1266 V CA 1.519 63.681 62.300 -0.229 0.000 1.064 1266 V CB -0.773 30.776 31.823 -0.456 0.000 0.670 1266 V HN 0.214 nan 8.190 nan 0.000 0.461 1267 F N 1.608 121.431 119.950 -0.212 0.000 2.046 1267 F HA -0.219 4.308 4.527 -0.000 0.000 0.297 1267 F C 2.408 178.154 175.800 -0.089 0.000 1.123 1267 F CA 2.315 60.232 58.000 -0.137 0.000 1.199 1267 F CB -0.254 38.690 39.000 -0.093 0.000 0.972 1267 F HN 0.221 nan 8.300 nan 0.000 0.474 1268 E N 0.058 120.392 120.200 0.224 0.000 2.058 1268 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 1268 E C 2.301 178.883 176.600 -0.030 0.000 0.997 1268 E CA 1.495 57.964 56.400 0.116 0.000 0.801 1268 E CB -0.337 29.437 29.700 0.124 0.000 0.746 1268 E HN 0.445 nan 8.360 nan 0.000 0.450 1269 R N 0.429 120.906 120.500 -0.039 0.000 2.091 1269 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 1269 R C 2.420 178.660 176.300 -0.101 0.000 1.136 1269 R CA 1.271 57.337 56.100 -0.057 0.000 0.959 1269 R CB -0.357 29.916 30.300 -0.046 0.000 0.856 1269 R HN 0.239 nan 8.270 nan 0.000 0.437 1270 I N 0.217 120.693 120.570 -0.156 0.000 2.286 1270 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 1270 I C 2.604 178.580 176.117 -0.235 0.000 1.104 1270 I CA 0.971 62.158 61.300 -0.187 0.000 1.397 1270 I CB -0.352 37.519 38.000 -0.215 0.000 1.072 1270 I HN 0.160 nan 8.210 nan 0.000 0.417 1271 A N 0.990 123.605 122.820 -0.340 0.000 1.902 1271 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 1271 A C 2.424 179.891 177.584 -0.195 0.000 1.181 1271 A CA 1.882 53.714 52.037 -0.341 0.000 0.623 1271 A CB -1.445 17.265 19.000 -0.483 0.000 0.818 1271 A HN 0.453 nan 8.150 nan 0.000 0.443 1272 G N -0.471 108.246 108.800 -0.137 0.000 2.446 1272 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 1272 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 1272 G C 1.442 176.279 174.900 -0.104 0.000 1.168 1272 G CA 1.027 46.075 45.100 -0.086 0.000 0.771 1272 G HN 0.486 nan 8.290 nan 0.000 0.551 1273 E N 0.817 120.953 120.200 -0.107 0.000 2.077 1273 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 1273 E C 2.986 179.494 176.600 -0.153 0.000 0.989 1273 E CA 1.038 57.374 56.400 -0.107 0.000 0.800 1273 E CB -0.520 29.131 29.700 -0.081 0.000 0.746 1273 E HN 0.356 nan 8.360 nan 0.000 0.452 1274 A N 0.983 123.706 122.820 -0.162 0.000 1.908 1274 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 1274 A C 2.424 179.875 177.584 -0.222 0.000 1.181 1274 A CA 2.045 53.976 52.037 -0.177 0.000 0.627 1274 A CB -0.672 18.220 19.000 -0.180 0.000 0.818 1274 A HN 0.258 nan 8.150 nan 0.000 0.445 1275 S N -0.780 114.787 115.700 -0.221 0.000 2.359 1275 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 1275 S C 2.216 176.600 174.600 -0.360 0.000 1.035 1275 S CA 1.662 59.695 58.200 -0.277 0.000 1.018 1275 S CB -0.300 62.805 63.200 -0.158 0.000 0.876 1275 S HN 0.624 nan 8.310 nan 0.000 0.448 1276 R N -0.003 120.312 120.500 -0.309 0.000 2.070 1276 R HA -0.032 4.308 4.340 -0.000 0.000 0.233 1276 R C 2.343 178.095 176.300 -0.914 0.000 1.137 1276 R CA 1.551 57.314 56.100 -0.561 0.000 0.945 1276 R CB -0.724 29.253 30.300 -0.539 0.000 0.845 1276 R HN 0.353 nan 8.270 nan 0.000 0.430 1277 L N 0.774 121.653 121.223 -0.574 0.000 2.051 1277 L HA -0.242 4.098 4.340 -0.000 0.000 0.214 1277 L C 2.223 178.951 176.870 -0.237 0.000 1.076 1277 L CA 2.163 56.801 54.840 -0.337 0.000 0.758 1277 L CB -0.641 41.322 42.059 -0.160 0.000 0.890 1277 L HN 0.219 nan 8.230 nan 0.000 0.433 1278 A N -1.643 121.013 122.820 -0.274 0.000 1.873 1278 A HA -0.250 4.070 4.320 -0.000 0.000 0.215 1278 A C 2.119 179.606 177.584 -0.161 0.000 1.186 1278 A CA 1.834 53.739 52.037 -0.220 0.000 0.616 1278 A CB -1.045 17.780 19.000 -0.291 0.000 0.823 1278 A HN 0.679 nan 8.150 nan 0.000 0.442 1279 H N -2.203 116.780 119.070 -0.144 0.000 2.319 1279 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 1279 H C 1.990 177.361 175.328 0.073 0.000 1.092 1279 H CA 1.870 57.885 56.048 -0.056 0.000 1.302 1279 H CB -0.220 29.498 29.762 -0.073 0.000 1.373 1279 H HN 0.559 nan 8.280 nan 0.000 0.497 1280 Y N 0.646 121.012 120.300 0.111 0.000 2.193 1280 Y HA -0.178 4.372 4.550 -0.000 0.000 0.285 1280 Y C 1.670 177.592 175.900 0.037 0.000 1.166 1280 Y CA 0.889 59.024 58.100 0.057 0.000 1.181 1280 Y CB -0.409 38.070 38.460 0.032 0.000 0.976 1280 Y HN 0.331 nan 8.280 nan 0.000 0.520 1281 N N 0.292 119.094 118.700 0.170 0.000 2.295 1281 N HA 0.021 4.761 4.740 -0.000 0.000 0.221 1281 N C -0.186 175.363 175.510 0.066 0.000 1.129 1281 N CA 0.063 53.170 53.050 0.095 0.000 0.836 1281 N CB 0.057 38.578 38.487 0.057 0.000 1.040 1281 N HN 0.206 nan 8.380 nan 0.000 0.494 1282 K N 0.697 121.151 120.400 0.089 0.000 3.177 1282 K HA -0.208 4.112 4.320 -0.000 0.000 0.266 1282 K C -0.440 176.184 176.600 0.041 0.000 0.937 1282 K CA 0.688 57.019 56.287 0.075 0.000 0.702 1282 K CB -0.739 31.797 32.500 0.060 0.000 1.365 1282 K HN 0.157 nan 8.250 nan 0.000 0.466 1283 R N 0.062 120.571 120.500 0.016 0.000 2.532 1283 R HA 0.206 4.546 4.340 -0.000 0.000 0.295 1283 R C 1.081 177.361 176.300 -0.033 0.000 0.968 1283 R CA -0.078 56.014 56.100 -0.014 0.000 0.916 1283 R CB 1.621 31.898 30.300 -0.038 0.000 1.124 1283 R HN 0.294 nan 8.270 nan 0.000 0.463 1284 S N -0.636 115.050 115.700 -0.023 0.000 2.556 1284 S HA 0.072 4.542 4.470 -0.000 0.000 0.216 1284 S C 0.413 174.983 174.600 -0.051 0.000 0.970 1284 S CA -0.170 58.014 58.200 -0.027 0.000 0.912 1284 S CB 0.392 63.591 63.200 -0.001 0.000 0.790 1284 S HN 0.471 nan 8.310 nan 0.000 0.504 1285 T N 2.446 116.967 114.554 -0.056 0.000 2.807 1285 T HA 0.566 4.916 4.350 -0.000 0.000 0.279 1285 T C -0.541 174.111 174.700 -0.081 0.000 0.993 1285 T CA -0.476 61.589 62.100 -0.058 0.000 0.970 1285 T CB 1.555 70.400 68.868 -0.037 0.000 0.950 1285 T HN 0.189 nan 8.240 nan 0.000 0.441 1286 I N 3.983 124.499 120.570 -0.089 0.000 2.297 1286 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 1286 I C 1.074 177.142 176.117 -0.081 0.000 1.033 1286 I CA -0.308 60.930 61.300 -0.104 0.000 1.253 1286 I CB 0.947 38.872 38.000 -0.124 0.000 1.396 1286 I HN 0.757 nan 8.210 nan 0.000 0.476 1287 T N 0.748 115.258 114.554 -0.073 0.000 2.922 1287 T HA 0.211 4.561 4.350 -0.000 0.000 0.281 1287 T C 1.282 175.942 174.700 -0.067 0.000 1.005 1287 T CA -0.134 61.930 62.100 -0.059 0.000 0.982 1287 T CB 1.508 70.351 68.868 -0.042 0.000 1.158 1287 T HN 0.538 nan 8.240 nan 0.000 0.566 1288 S N -0.187 115.479 115.700 -0.058 0.000 2.440 1288 S HA -0.208 4.262 4.470 -0.000 0.000 0.238 1288 S C 1.992 176.560 174.600 -0.054 0.000 1.010 1288 S CA 1.069 59.233 58.200 -0.060 0.000 0.972 1288 S CB -0.740 62.432 63.200 -0.047 0.000 0.774 1288 S HN 0.796 nan 8.310 nan 0.000 0.501 1289 R N 1.014 121.487 120.500 -0.046 0.000 2.090 1289 R HA -0.023 4.317 4.340 -0.000 0.000 0.228 1289 R C 1.943 178.213 176.300 -0.050 0.000 1.110 1289 R CA 1.432 57.508 56.100 -0.040 0.000 0.973 1289 R CB -0.140 30.142 30.300 -0.030 0.000 0.869 1289 R HN 0.381 nan 8.270 nan 0.000 0.440 1290 E N 0.353 120.514 120.200 -0.066 0.000 2.072 1290 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 1290 E C 1.771 178.315 176.600 -0.092 0.000 0.982 1290 E CA 0.792 57.142 56.400 -0.083 0.000 0.803 1290 E CB -0.011 29.625 29.700 -0.107 0.000 0.755 1290 E HN 0.249 nan 8.360 nan 0.000 0.453 1291 I N 0.955 121.465 120.570 -0.099 0.000 2.286 1291 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 1291 I C 2.386 178.452 176.117 -0.085 0.000 1.115 1291 I CA 1.391 62.624 61.300 -0.112 0.000 1.392 1291 I CB -1.060 36.869 38.000 -0.118 0.000 1.065 1291 I HN 0.259 nan 8.210 nan 0.000 0.418 1292 Q N 0.665 120.426 119.800 -0.065 0.000 2.016 1292 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 1292 Q C 2.171 178.147 176.000 -0.040 0.000 0.978 1292 Q CA 2.538 58.313 55.803 -0.047 0.000 0.833 1292 Q CB 0.009 28.726 28.738 -0.035 0.000 0.895 1292 Q HN 0.399 nan 8.270 nan 0.000 0.427 1293 T N 0.762 115.293 114.554 -0.038 0.000 2.788 1293 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 1293 T C 1.768 176.448 174.700 -0.034 0.000 1.044 1293 T CA 1.161 63.244 62.100 -0.028 0.000 1.139 1293 T CB -0.436 68.418 68.868 -0.023 0.000 0.867 1293 T HN 0.483 nan 8.240 nan 0.000 0.454 1294 A N 0.992 123.779 122.820 -0.056 0.000 1.908 1294 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 1294 A C 2.567 180.118 177.584 -0.055 0.000 1.181 1294 A CA 1.466 53.464 52.037 -0.065 0.000 0.627 1294 A CB -1.025 17.915 19.000 -0.100 0.000 0.818 1294 A HN 0.376 nan 8.150 nan 0.000 0.445 1295 V N -0.034 119.847 119.914 -0.055 0.000 2.490 1295 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 1295 V C 2.591 178.672 176.094 -0.022 0.000 1.061 1295 V CA 2.123 64.398 62.300 -0.042 0.000 1.064 1295 V CB -0.811 30.988 31.823 -0.040 0.000 0.670 1295 V HN 0.526 nan 8.190 nan 0.000 0.461 1296 R N -0.469 120.021 120.500 -0.017 0.000 2.115 1296 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 1296 R C 2.195 178.493 176.300 -0.003 0.000 1.100 1296 R CA 1.050 57.147 56.100 -0.006 0.000 0.980 1296 R CB -0.255 30.043 30.300 -0.003 0.000 0.875 1296 R HN 0.419 nan 8.270 nan 0.000 0.445 1297 L N 0.042 121.261 121.223 -0.006 0.000 2.179 1297 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 1297 L C 2.208 179.077 176.870 -0.002 0.000 1.096 1297 L CA 0.506 55.347 54.840 0.000 0.000 0.779 1297 L CB -0.144 41.917 42.059 0.003 0.000 0.922 1297 L HN 0.132 nan 8.230 nan 0.000 0.443 1298 L N -0.652 120.564 121.223 -0.011 0.000 2.127 1298 L HA 0.095 4.435 4.340 -0.000 0.000 0.203 1298 L C 0.762 177.631 176.870 -0.002 0.000 1.080 1298 L CA 1.037 55.870 54.840 -0.011 0.000 0.768 1298 L CB 0.245 42.287 42.059 -0.029 0.000 0.924 1298 L HN -0.031 nan 8.230 nan 0.000 0.444 1299 L N 0.430 121.652 121.223 -0.002 0.000 2.343 1299 L HA 0.402 4.742 4.340 -0.000 0.000 0.275 1299 L C -2.035 174.839 176.870 0.007 0.000 1.056 1299 L CA -2.150 52.694 54.840 0.007 0.000 0.804 1299 L CB 0.248 42.313 42.059 0.009 0.000 1.203 1299 L HN -0.060 nan 8.230 nan 0.000 0.440 1300 P HA 0.089 nan 4.420 nan 0.000 0.271 1300 P C 0.818 178.118 177.300 -0.000 0.000 1.218 1300 P CA -0.111 62.991 63.100 0.003 0.000 0.780 1300 P CB 0.829 32.529 31.700 0.001 0.000 0.901 1301 G N 2.158 110.959 108.800 0.001 0.000 3.051 1301 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.266 1301 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.266 1301 G C 1.443 176.345 174.900 0.002 0.000 1.060 1301 G CA 1.578 46.679 45.100 0.003 0.000 0.757 1301 G HN 0.548 nan 8.290 nan 0.000 0.926 1302 E N 0.397 120.584 120.200 -0.021 0.000 2.118 1302 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 1302 E C 2.744 179.287 176.600 -0.094 0.000 0.992 1302 E CA 0.925 57.289 56.400 -0.060 0.000 0.804 1302 E CB -0.389 29.240 29.700 -0.120 0.000 0.741 1302 E HN 0.545 nan 8.360 nan 0.000 0.458 1303 L N -0.535 120.647 121.223 -0.067 0.000 2.093 1303 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 1303 L C 2.382 179.268 176.870 0.026 0.000 1.085 1303 L CA 0.935 55.752 54.840 -0.038 0.000 0.755 1303 L CB -0.534 41.519 42.059 -0.010 0.000 0.904 1303 L HN 0.189 nan 8.230 nan 0.000 0.435 1304 A N 0.522 123.357 122.820 0.025 0.000 1.845 1304 A HA -0.252 4.068 4.320 -0.000 0.000 0.215 1304 A C 2.302 179.925 177.584 0.065 0.000 1.195 1304 A CA 1.906 53.963 52.037 0.034 0.000 0.616 1304 A CB -0.452 18.561 19.000 0.021 0.000 0.832 1304 A HN 0.273 nan 8.150 nan 0.000 0.443 1305 K N -1.294 119.162 120.400 0.094 0.000 2.059 1305 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 1305 K C 2.017 178.724 176.600 0.178 0.000 1.050 1305 K CA 2.065 58.431 56.287 0.133 0.000 0.927 1305 K CB -0.379 32.218 32.500 0.160 0.000 0.714 1305 K HN 0.645 nan 8.250 nan 0.000 0.447 1306 H N -0.385 118.684 119.070 -0.001 0.000 2.395 1306 H HA 0.050 4.606 4.556 -0.000 0.000 0.299 1306 H C 1.916 177.242 175.328 -0.003 0.000 1.070 1306 H CA 1.192 57.239 56.048 -0.001 0.000 1.356 1306 H CB -0.410 29.353 29.762 0.002 0.000 1.401 1306 H HN 0.275 nan 8.280 nan 0.000 0.524 1307 A N 0.431 123.326 122.820 0.125 0.000 1.902 1307 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 1307 A C 2.625 180.224 177.584 0.025 0.000 1.181 1307 A CA 1.749 53.820 52.037 0.056 0.000 0.623 1307 A CB -0.929 18.090 19.000 0.033 0.000 0.818 1307 A HN 0.237 nan 8.150 nan 0.000 0.443 1308 V N 0.073 120.001 119.914 0.023 0.000 2.287 1308 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 1308 V C 2.813 178.902 176.094 -0.007 0.000 1.053 1308 V CA 2.446 64.748 62.300 0.003 0.000 1.027 1308 V CB -0.996 30.830 31.823 0.006 0.000 0.646 1308 V HN 0.574 nan 8.190 nan 0.000 0.447 1309 S N -0.611 115.080 115.700 -0.015 0.000 2.353 1309 S HA -0.211 4.259 4.470 -0.000 0.000 0.222 1309 S C 1.963 176.547 174.600 -0.026 0.000 1.035 1309 S CA 1.498 59.676 58.200 -0.037 0.000 1.025 1309 S CB -0.358 62.790 63.200 -0.086 0.000 0.902 1309 S HN 0.633 nan 8.310 nan 0.000 0.440 1310 E N 0.787 120.977 120.200 -0.016 0.000 2.085 1310 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 1310 E C 2.349 178.944 176.600 -0.009 0.000 0.994 1310 E CA 1.236 57.632 56.400 -0.008 0.000 0.801 1310 E CB -0.669 29.036 29.700 0.007 0.000 0.743 1310 E HN 0.569 nan 8.360 nan 0.000 0.453 1311 G N 0.859 109.651 108.800 -0.013 0.000 2.414 1311 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 1311 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 1311 G C 1.703 176.592 174.900 -0.018 0.000 1.188 1311 G CA 1.421 46.508 45.100 -0.022 0.000 0.783 1311 G HN 0.214 nan 8.290 nan 0.000 0.537 1312 T N 0.511 115.057 114.554 -0.014 0.000 2.720 1312 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 1312 T C 2.181 176.881 174.700 0.000 0.000 1.037 1312 T CA 1.600 63.695 62.100 -0.008 0.000 1.144 1312 T CB -0.160 68.702 68.868 -0.010 0.000 0.864 1312 T HN 0.411 nan 8.240 nan 0.000 0.444 1313 K N 1.256 121.655 120.400 -0.003 0.000 1.991 1313 K HA -0.109 4.211 4.320 -0.000 0.000 0.212 1313 K C 2.586 179.198 176.600 0.020 0.000 1.049 1313 K CA 1.478 57.767 56.287 0.004 0.000 0.932 1313 K CB -0.476 32.022 32.500 -0.003 0.000 0.717 1313 K HN 0.253 nan 8.250 nan 0.000 0.441 1314 A N 0.733 123.563 122.820 0.016 0.000 1.948 1314 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 1314 A C 2.281 179.901 177.584 0.061 0.000 1.177 1314 A CA 1.983 54.039 52.037 0.031 0.000 0.636 1314 A CB -0.739 18.263 19.000 0.003 0.000 0.815 1314 A HN 0.239 nan 8.150 nan 0.000 0.449 1315 V N -0.581 119.354 119.914 0.036 0.000 2.270 1315 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 1315 V C 2.749 178.910 176.094 0.111 0.000 1.043 1315 V CA 2.446 64.784 62.300 0.063 0.000 1.014 1315 V CB -1.315 30.518 31.823 0.018 0.000 0.645 1315 V HN 0.616 nan 8.190 nan 0.000 0.447 1316 T N -0.032 114.560 114.554 0.063 0.000 2.622 1316 T HA -0.306 4.044 4.350 -0.000 0.000 0.266 1316 T C 1.943 176.679 174.700 0.060 0.000 1.047 1316 T CA 2.140 64.271 62.100 0.051 0.000 1.159 1316 T CB -0.308 68.576 68.868 0.026 0.000 0.863 1316 T HN 0.474 nan 8.240 nan 0.000 0.422 1317 K N -0.133 120.304 120.400 0.063 0.000 2.103 1317 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 1317 K C 2.213 178.862 176.600 0.082 0.000 1.048 1317 K CA 1.411 57.732 56.287 0.058 0.000 0.930 1317 K CB -0.367 32.167 32.500 0.056 0.000 0.716 1317 K HN 0.438 nan 8.250 nan 0.000 0.444 1318 Y N 1.398 121.696 120.300 -0.004 0.000 2.274 1318 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 1318 Y C 2.001 177.899 175.900 -0.003 0.000 1.145 1318 Y CA 2.040 60.139 58.100 -0.003 0.000 1.203 1318 Y CB -0.258 38.200 38.460 -0.004 0.000 0.984 1318 Y HN 0.057 nan 8.280 nan 0.000 0.533 1319 T N -0.841 113.740 114.554 0.045 0.000 2.942 1319 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 1319 T C 2.093 176.751 174.700 -0.071 0.000 1.062 1319 T CA 1.364 63.446 62.100 -0.029 0.000 1.139 1319 T CB -0.439 68.461 68.868 0.053 0.000 0.883 1319 T HN 0.551 nan 8.240 nan 0.000 0.468 1320 S N 1.420 117.094 115.700 -0.043 0.000 2.447 1320 S HA 0.253 4.723 4.470 -0.000 0.000 0.233 1320 S C 1.047 175.606 174.600 -0.070 0.000 1.006 1320 S CA 0.221 58.396 58.200 -0.042 0.000 0.957 1320 S CB -0.305 62.883 63.200 -0.020 0.000 0.773 1320 S HN 0.473 nan 8.310 nan 0.000 0.507 1321 A N 2.057 124.809 122.820 -0.113 0.000 2.327 1321 A HA 0.643 4.963 4.320 -0.000 0.000 0.283 1321 A C 0.352 177.836 177.584 -0.168 0.000 1.127 1321 A CA -0.472 51.487 52.037 -0.130 0.000 0.810 1321 A CB 0.311 19.229 19.000 -0.138 0.000 1.066 1321 A HN 0.499 nan 8.150 nan 0.000 0.492 1322 K N 0.000 120.331 120.400 -0.116 0.000 2.780 1322 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1322 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 1322 K CB 0.000 32.415 32.500 -0.141 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543