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 2cjf_1_G DATA FIRST_RESID 1202 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 1202 R HA 0.000 nan 4.340 nan 0.000 0.208 1202 R C 0.000 176.313 176.300 0.022 0.000 0.893 1202 R CA 0.000 56.112 56.100 0.020 0.000 0.921 1202 R CB 0.000 30.315 30.300 0.025 0.000 0.687 1203 S N 0.135 115.845 115.700 0.017 0.000 2.798 1203 S HA 0.487 4.957 4.470 -0.000 0.000 0.312 1203 S C 0.919 175.532 174.600 0.023 0.000 1.122 1203 S CA -0.888 57.325 58.200 0.020 0.000 0.949 1203 S CB 1.268 64.478 63.200 0.018 0.000 1.235 1203 S HN 0.491 nan 8.310 nan 0.000 0.552 1204 L N 1.015 122.254 121.223 0.028 0.000 1.989 1204 L HA 0.033 4.373 4.340 -0.000 0.000 0.211 1204 L C 2.978 179.864 176.870 0.027 0.000 1.071 1204 L CA 2.366 57.227 54.840 0.035 0.000 0.749 1204 L CB -1.044 41.045 42.059 0.049 0.000 0.890 1204 L HN 0.960 nan 8.230 nan 0.000 0.431 1205 A N -1.123 121.711 122.820 0.023 0.000 2.015 1205 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 1205 A C 1.976 179.563 177.584 0.005 0.000 1.163 1205 A CA 1.870 53.917 52.037 0.016 0.000 0.646 1205 A CB -0.557 18.452 19.000 0.016 0.000 0.806 1205 A HN 0.489 nan 8.150 nan 0.000 0.448 1206 N N -1.027 117.674 118.700 0.002 0.000 2.392 1206 N HA 0.380 5.120 4.740 -0.000 0.000 0.177 1206 N C 0.108 175.603 175.510 -0.025 0.000 1.066 1206 N CA 0.975 54.020 53.050 -0.009 0.000 0.895 1206 N CB 0.391 38.875 38.487 -0.004 0.000 0.988 1206 N HN 0.525 nan 8.380 nan 0.000 0.457 1207 A N -0.569 122.234 122.820 -0.027 0.000 2.610 1207 A HA 0.654 4.974 4.320 -0.000 0.000 0.291 1207 A C -2.913 174.642 177.584 -0.047 0.000 1.086 1207 A CA -1.060 50.937 52.037 -0.067 0.000 0.677 1207 A CB 0.781 19.731 19.000 -0.083 0.000 1.278 1207 A HN -0.150 nan 8.150 nan 0.000 0.414 1208 P HA 0.563 nan 4.420 nan 0.000 0.281 1208 P C -0.767 176.600 177.300 0.112 0.000 1.249 1208 P CA -0.350 62.752 63.100 0.003 0.000 0.810 1208 P CB 0.483 32.169 31.700 -0.022 0.000 1.008 1209 I N 1.757 122.402 120.570 0.124 0.000 2.471 1209 I HA 0.184 4.354 4.170 -0.000 0.000 0.286 1209 I C 0.769 176.982 176.117 0.159 0.000 1.079 1209 I CA -0.441 60.939 61.300 0.134 0.000 1.398 1209 I CB 0.437 38.496 38.000 0.098 0.000 1.403 1209 I HN 0.285 nan 8.210 nan 0.000 0.530 1210 M N 8.337 128.002 119.600 0.108 0.000 2.162 1210 M HA 0.400 4.880 4.480 -0.000 0.000 0.356 1210 M C -0.890 175.386 176.300 -0.041 0.000 1.303 1210 M CA 0.536 55.820 55.300 -0.027 0.000 1.116 1210 M CB 0.196 32.630 32.600 -0.278 0.000 1.632 1210 M HN 0.367 nan 8.290 nan 0.000 0.469 1211 I N 7.074 127.595 120.570 -0.082 0.000 2.382 1211 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 1211 I C -1.182 174.715 176.117 -0.366 0.000 1.002 1211 I CA -0.468 60.729 61.300 -0.171 0.000 1.135 1211 I CB 0.951 38.883 38.000 -0.114 0.000 1.288 1211 I HN 0.605 nan 8.210 nan 0.000 0.448 1212 L N 6.746 127.840 121.223 -0.215 0.000 2.307 1212 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 1212 L C -0.354 176.454 176.870 -0.104 0.000 1.023 1212 L CA -0.572 54.191 54.840 -0.127 0.000 0.810 1212 L CB 1.174 43.246 42.059 0.022 0.000 1.231 1212 L HN 0.576 nan 8.230 nan 0.000 0.423 1213 N N 1.845 120.499 118.700 -0.077 0.000 2.342 1213 N HA 0.404 5.144 4.740 -0.000 0.000 0.293 1213 N C -0.044 175.489 175.510 0.038 0.000 1.026 1213 N CA -0.306 52.736 53.050 -0.013 0.000 0.857 1213 N CB 2.825 41.299 38.487 -0.022 0.000 1.256 1213 N HN 0.754 nan 8.380 nan 0.000 0.484 1214 G N 1.524 110.325 108.800 0.002 0.000 2.504 1214 G HA2 0.324 4.284 3.960 -0.000 0.000 0.257 1214 G HA3 0.324 4.284 3.960 -0.000 0.000 0.257 1214 G C -2.459 172.384 174.900 -0.095 0.000 1.451 1214 G CA -0.731 44.347 45.100 -0.037 0.000 1.059 1214 G HN 0.285 nan 8.290 nan 0.000 0.550 1215 P HA 0.035 nan 4.420 nan 0.000 0.269 1215 P C -0.101 177.108 177.300 -0.152 0.000 1.215 1215 P CA 0.076 63.048 63.100 -0.213 0.000 0.780 1215 P CB 0.611 32.081 31.700 -0.382 0.000 0.898 1216 N N -0.543 118.090 118.700 -0.112 0.000 2.922 1216 N HA -0.210 4.530 4.740 -0.000 0.000 0.231 1216 N C 1.194 176.652 175.510 -0.086 0.000 0.889 1216 N CA 1.199 54.192 53.050 -0.094 0.000 1.027 1216 N CB -1.743 36.676 38.487 -0.112 0.000 1.059 1216 N HN 0.423 nan 8.380 nan 0.000 0.613 1217 L N 1.957 123.138 121.223 -0.069 0.000 2.275 1217 L HA -0.112 4.228 4.340 -0.000 0.000 0.215 1217 L C 2.206 179.075 176.870 -0.003 0.000 1.119 1217 L CA 1.334 56.148 54.840 -0.044 0.000 0.790 1217 L CB -0.485 41.577 42.059 0.005 0.000 0.919 1217 L HN 0.355 nan 8.230 nan 0.000 0.443 1218 N N 1.004 119.712 118.700 0.014 0.000 2.182 1218 N HA -0.262 4.478 4.740 -0.000 0.000 0.192 1218 N C 1.541 177.056 175.510 0.008 0.000 1.007 1218 N CA 1.670 54.739 53.050 0.032 0.000 0.873 1218 N CB -0.504 38.004 38.487 0.036 0.000 0.998 1218 N HN 0.428 nan 8.380 nan 0.000 0.436 1219 L N -0.018 121.195 121.223 -0.018 0.000 2.529 1219 L HA 0.253 4.593 4.340 -0.000 0.000 0.223 1219 L C 0.911 177.759 176.870 -0.036 0.000 1.113 1219 L CA -0.436 54.388 54.840 -0.027 0.000 0.861 1219 L CB -0.154 41.881 42.059 -0.039 0.000 1.012 1219 L HN 0.123 nan 8.230 nan 0.000 0.461 1220 L N 0.603 121.797 121.223 -0.048 0.000 2.543 1220 L HA 0.217 4.557 4.340 -0.000 0.000 0.285 1220 L C 1.147 178.013 176.870 -0.007 0.000 1.236 1220 L CA 1.514 56.325 54.840 -0.048 0.000 0.871 1220 L CB 0.594 42.627 42.059 -0.043 0.000 1.121 1220 L HN 0.303 nan 8.230 nan 0.000 0.501 1221 G N 2.401 111.213 108.800 0.019 0.000 2.308 1221 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.221 1221 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.221 1221 G C 0.780 175.696 174.900 0.025 0.000 1.032 1221 G CA 0.399 45.516 45.100 0.027 0.000 0.623 1221 G HN 0.629 nan 8.290 nan 0.000 0.506 1222 Q N 0.580 120.388 119.800 0.014 0.000 2.415 1222 Q HA 0.417 4.757 4.340 -0.000 0.000 0.206 1222 Q C 0.958 176.972 176.000 0.023 0.000 0.946 1222 Q CA 1.131 56.942 55.803 0.013 0.000 0.951 1222 Q CB 0.150 28.890 28.738 0.004 0.000 1.026 1222 Q HN 0.904 nan 8.270 nan 0.000 0.510 1223 R N -3.300 117.225 120.500 0.042 0.000 3.012 1223 R HA 0.142 4.482 4.340 -0.000 0.000 0.287 1223 R C -1.124 175.238 176.300 0.104 0.000 0.990 1223 R CA -0.986 55.148 56.100 0.056 0.000 0.839 1223 R CB -0.006 30.320 30.300 0.043 0.000 1.317 1223 R HN -0.104 nan 8.270 nan 0.000 0.518 1224 Q N -0.315 119.543 119.800 0.096 0.000 2.453 1224 Q HA -0.123 4.217 4.340 -0.000 0.000 0.294 1224 Q C -1.481 174.595 176.000 0.126 0.000 1.295 1224 Q CA 0.655 56.530 55.803 0.119 0.000 0.853 1224 Q CB -0.556 28.296 28.738 0.190 0.000 1.193 1224 Q HN 0.560 nan 8.270 nan 0.000 0.461 1225 P HA -0.153 nan 4.420 nan 0.000 0.229 1225 P C 0.905 178.223 177.300 0.030 0.000 1.160 1225 P CA 1.178 64.329 63.100 0.085 0.000 0.777 1225 P CB 0.010 31.744 31.700 0.057 0.000 0.814 1226 E N 0.347 120.547 120.200 -0.000 0.000 2.347 1226 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 1226 E C 1.651 178.194 176.600 -0.095 0.000 1.008 1226 E CA 0.870 57.251 56.400 -0.033 0.000 0.852 1226 E CB -0.905 28.781 29.700 -0.023 0.000 0.783 1226 E HN 0.297 nan 8.360 nan 0.000 0.505 1227 I N -0.844 119.628 120.570 -0.163 0.000 2.628 1227 I HA -0.088 4.082 4.170 -0.000 0.000 0.255 1227 I C 1.500 177.261 176.117 -0.595 0.000 1.119 1227 I CA 0.682 61.728 61.300 -0.423 0.000 1.448 1227 I CB -0.005 37.632 38.000 -0.605 0.000 1.133 1227 I HN -0.043 nan 8.210 nan 0.000 0.438 1228 Y N 0.676 120.987 120.300 0.019 0.000 2.442 1228 Y HA 0.391 4.941 4.550 0.000 0.000 0.250 1228 Y C 1.316 177.233 175.900 0.029 0.000 1.113 1228 Y CA 0.336 58.454 58.100 0.029 0.000 1.273 1228 Y CB 0.536 39.016 38.460 0.033 0.000 1.138 1228 Y HN 0.197 nan 8.280 nan 0.000 0.522 1229 G N 0.042 108.906 108.800 0.107 0.000 2.660 1229 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.247 1229 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.247 1229 G C 0.292 175.241 174.900 0.081 0.000 1.328 1229 G CA -0.122 45.024 45.100 0.077 0.000 0.884 1229 G HN 0.064 nan 8.290 nan 0.000 0.531 1230 S N -0.039 115.691 115.700 0.050 0.000 2.733 1230 S HA 0.296 4.766 4.470 -0.000 0.000 0.247 1230 S C 0.004 174.615 174.600 0.019 0.000 1.043 1230 S CA 0.199 58.420 58.200 0.035 0.000 1.066 1230 S CB 0.523 63.736 63.200 0.022 0.000 1.045 1230 S HN 0.636 nan 8.310 nan 0.000 0.586 1231 D N 3.668 124.078 120.400 0.018 0.000 2.389 1231 D HA 0.267 4.907 4.640 -0.000 0.000 0.247 1231 D C 0.880 177.174 176.300 -0.011 0.000 1.128 1231 D CA 0.461 54.457 54.000 -0.007 0.000 0.884 1231 D CB 0.852 41.643 40.800 -0.015 0.000 1.194 1231 D HN 0.276 nan 8.370 nan 0.000 0.441 1232 T N -0.298 114.237 114.554 -0.032 0.000 2.732 1232 T HA 0.069 4.419 4.350 -0.000 0.000 0.287 1232 T C 1.243 175.913 174.700 -0.050 0.000 0.993 1232 T CA -0.747 61.333 62.100 -0.033 0.000 0.966 1232 T CB 0.450 69.292 68.868 -0.043 0.000 1.047 1232 T HN 0.233 nan 8.240 nan 0.000 0.527 1233 L N 0.836 122.039 121.223 -0.032 0.000 2.093 1233 L HA 0.152 4.492 4.340 -0.000 0.000 0.208 1233 L C 2.776 179.567 176.870 -0.132 0.000 1.085 1233 L CA 2.035 56.865 54.840 -0.016 0.000 0.755 1233 L CB -1.328 40.771 42.059 0.067 0.000 0.904 1233 L HN 0.906 nan 8.230 nan 0.000 0.435 1234 A N -0.786 121.954 122.820 -0.132 0.000 1.940 1234 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 1234 A C 1.965 179.417 177.584 -0.219 0.000 1.176 1234 A CA 1.979 53.900 52.037 -0.192 0.000 0.631 1234 A CB -0.701 18.227 19.000 -0.119 0.000 0.814 1234 A HN 0.543 nan 8.150 nan 0.000 0.446 1235 D N -0.373 119.930 120.400 -0.162 0.000 2.183 1235 D HA -0.062 4.578 4.640 -0.000 0.000 0.203 1235 D C 2.083 178.255 176.300 -0.213 0.000 0.969 1235 D CA 1.220 55.128 54.000 -0.153 0.000 0.842 1235 D CB -0.302 40.440 40.800 -0.096 0.000 0.957 1235 D HN 0.247 nan 8.370 nan 0.000 0.484 1236 V N 1.390 121.151 119.914 -0.255 0.000 2.295 1236 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 1236 V C 2.531 178.332 176.094 -0.489 0.000 1.049 1236 V CA 1.755 63.846 62.300 -0.348 0.000 1.024 1236 V CB -0.474 31.100 31.823 -0.414 0.000 0.648 1236 V HN 0.204 nan 8.190 nan 0.000 0.447 1237 E N 0.169 119.824 120.200 -0.908 0.000 2.097 1237 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 1237 E C 2.206 178.474 176.600 -0.554 0.000 1.000 1237 E CA 1.627 57.218 56.400 -1.347 0.000 0.804 1237 E CB -0.235 28.548 29.700 -1.529 0.000 0.740 1237 E HN 0.577 nan 8.360 nan 0.000 0.454 1238 A N 0.998 123.593 122.820 -0.374 0.000 1.877 1238 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 1238 A C 2.225 179.723 177.584 -0.143 0.000 1.186 1238 A CA 1.298 53.207 52.037 -0.213 0.000 0.620 1238 A CB -0.768 18.133 19.000 -0.164 0.000 0.822 1238 A HN 0.341 nan 8.150 nan 0.000 0.443 1239 L N -1.003 120.137 121.223 -0.137 0.000 2.187 1239 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 1239 L C 2.561 179.416 176.870 -0.026 0.000 1.100 1239 L CA 1.046 55.844 54.840 -0.070 0.000 0.765 1239 L CB -0.449 41.568 42.059 -0.070 0.000 0.904 1239 L HN 0.545 nan 8.230 nan 0.000 0.437 1240 C N -1.784 117.488 119.300 -0.046 0.000 2.522 1240 C HA -0.040 4.420 4.460 -0.000 0.000 0.280 1240 C C 2.717 177.732 174.990 0.041 0.000 1.303 1240 C CA 0.084 59.131 59.018 0.047 0.000 1.709 1240 C CB -0.089 27.731 27.740 0.133 0.000 2.071 1240 C HN 0.312 nan 8.230 nan 0.000 0.492 1241 V N 1.630 121.533 119.914 -0.020 0.000 2.282 1241 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 1241 V C 2.435 178.532 176.094 0.006 0.000 1.057 1241 V CA 2.397 64.690 62.300 -0.012 0.000 1.032 1241 V CB -0.763 31.028 31.823 -0.053 0.000 0.645 1241 V HN 0.583 nan 8.190 nan 0.000 0.447 1242 K N 0.244 120.641 120.400 -0.005 0.000 2.009 1242 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 1242 K C 2.207 178.833 176.600 0.044 0.000 1.049 1242 K CA 1.749 58.042 56.287 0.009 0.000 0.929 1242 K CB -0.456 32.042 32.500 -0.003 0.000 0.714 1242 K HN 0.421 nan 8.250 nan 0.000 0.440 1243 A N 0.753 123.618 122.820 0.075 0.000 1.902 1243 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 1243 A C 2.327 180.029 177.584 0.197 0.000 1.181 1243 A CA 1.896 54.019 52.037 0.142 0.000 0.623 1243 A CB -0.926 18.163 19.000 0.148 0.000 0.818 1243 A HN 0.499 nan 8.150 nan 0.000 0.443 1244 A N -0.010 122.894 122.820 0.140 0.000 1.858 1244 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 1244 A C 2.553 180.207 177.584 0.116 0.000 1.190 1244 A CA 2.289 54.408 52.037 0.136 0.000 0.617 1244 A CB -1.265 17.795 19.000 0.100 0.000 0.827 1244 A HN 1.189 nan 8.150 nan 0.000 0.443 1245 A N 0.086 122.946 122.820 0.067 0.000 1.896 1245 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 1245 A C 2.490 180.076 177.584 0.003 0.000 1.206 1245 A CA 2.895 54.950 52.037 0.030 0.000 0.647 1245 A CB -1.280 17.727 19.000 0.011 0.000 0.828 1245 A HN 1.344 nan 8.150 nan 0.000 0.455 1246 A N -2.325 120.481 122.820 -0.024 0.000 2.125 1246 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 1246 A C 1.609 178.986 177.584 -0.344 0.000 1.156 1246 A CA 1.421 53.351 52.037 -0.178 0.000 0.671 1246 A CB -0.638 18.223 19.000 -0.231 0.000 0.794 1246 A HN 0.717 nan 8.150 nan 0.000 0.459 1247 H N -1.654 117.432 119.070 0.027 0.000 2.528 1247 H HA 0.289 4.845 4.556 -0.000 0.000 0.282 1247 H C 1.406 176.746 175.328 0.021 0.000 1.097 1247 H CA 0.340 56.404 56.048 0.026 0.000 1.121 1247 H CB 0.094 29.877 29.762 0.034 0.000 1.590 1247 H HN 0.573 nan 8.280 nan 0.000 0.553 1248 G N 1.220 110.057 108.800 0.060 0.000 2.198 1248 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 1248 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 1248 G C 0.604 175.535 174.900 0.052 0.000 1.025 1248 G CA 0.377 45.503 45.100 0.044 0.000 0.769 1248 G HN 0.694 nan 8.290 nan 0.000 0.507 1249 G N -1.467 107.375 108.800 0.069 0.000 2.644 1249 G HA2 0.955 4.915 3.960 -0.000 0.000 0.307 1249 G HA3 0.955 4.915 3.960 -0.000 0.000 0.307 1249 G C 0.038 174.967 174.900 0.048 0.000 1.250 1249 G CA 0.547 45.682 45.100 0.059 0.000 0.996 1249 G HN 1.186 nan 8.290 nan 0.000 0.489 1250 T N -2.978 111.600 114.554 0.041 0.000 2.883 1250 T HA 0.752 5.102 4.350 -0.000 0.000 0.284 1250 T C -0.322 174.415 174.700 0.061 0.000 1.041 1250 T CA -0.421 61.702 62.100 0.039 0.000 1.007 1250 T CB 1.386 70.264 68.868 0.018 0.000 1.220 1250 T HN 1.519 nan 8.240 nan 0.000 0.552 1251 V N -1.604 118.353 119.914 0.071 0.000 2.789 1251 V HA 0.701 4.821 4.120 -0.000 0.000 0.311 1251 V C -1.469 174.692 176.094 0.112 0.000 1.073 1251 V CA -0.888 61.478 62.300 0.111 0.000 0.921 1251 V CB 1.908 33.826 31.823 0.159 0.000 1.009 1251 V HN 0.949 nan 8.190 nan 0.000 0.426 1252 D N 3.579 124.060 120.400 0.136 0.000 2.493 1252 D HA 0.308 4.948 4.640 -0.000 0.000 0.235 1252 D C -1.082 175.258 176.300 0.066 0.000 1.117 1252 D CA -0.273 53.793 54.000 0.110 0.000 0.930 1252 D CB 0.610 41.538 40.800 0.213 0.000 1.010 1252 D HN 0.607 nan 8.370 nan 0.000 0.514 1253 F N 4.273 124.182 119.950 -0.069 0.000 2.371 1253 F HA 0.416 4.943 4.527 -0.000 0.000 0.363 1253 F C -0.014 175.710 175.800 -0.126 0.000 1.122 1253 F CA -0.591 57.363 58.000 -0.077 0.000 1.129 1253 F CB 0.347 39.314 39.000 -0.054 0.000 1.173 1253 F HN 0.080 nan 8.300 nan 0.000 0.489 1254 R N 4.569 124.868 120.500 -0.334 0.000 2.795 1254 R HA 0.397 4.737 4.340 -0.000 0.000 0.275 1254 R C -1.364 174.859 176.300 -0.129 0.000 0.981 1254 R CA -1.164 54.776 56.100 -0.267 0.000 0.917 1254 R CB 2.358 32.182 30.300 -0.795 0.000 1.202 1254 R HN 0.522 nan 8.270 nan 0.000 0.469 1255 Q N 1.206 121.097 119.800 0.150 0.000 2.377 1255 Q HA 0.522 4.862 4.340 -0.000 0.000 0.271 1255 Q C -1.495 174.756 176.000 0.418 0.000 1.077 1255 Q CA -0.336 55.611 55.803 0.239 0.000 0.820 1255 Q CB 2.639 31.476 28.738 0.165 0.000 1.347 1255 Q HN 0.613 nan 8.270 nan 0.000 0.444 1256 S N 2.038 117.888 115.700 0.249 0.000 2.535 1256 S HA 0.368 4.838 4.470 -0.000 0.000 0.272 1256 S C -0.531 174.090 174.600 0.035 0.000 1.149 1256 S CA -0.518 57.754 58.200 0.121 0.000 0.888 1256 S CB 0.926 64.011 63.200 -0.191 0.000 1.110 1256 S HN 0.698 nan 8.310 nan 0.000 0.463 1257 N N 1.867 120.553 118.700 -0.024 0.000 2.398 1257 N HA 0.104 4.844 4.740 -0.000 0.000 0.188 1257 N C -0.491 174.916 175.510 -0.172 0.000 1.122 1257 N CA 0.483 53.445 53.050 -0.147 0.000 0.866 1257 N CB -0.026 38.312 38.487 -0.249 0.000 0.970 1257 N HN 0.597 nan 8.380 nan 0.000 0.462 1258 H N 0.160 119.253 119.070 0.038 0.000 2.476 1258 H HA 0.105 4.661 4.556 0.000 0.000 0.328 1258 H C 0.823 176.076 175.328 -0.126 0.000 1.073 1258 H CA -0.272 55.757 56.048 -0.032 0.000 1.229 1258 H CB 2.261 31.941 29.762 -0.137 0.000 1.432 1258 H HN 0.168 nan 8.280 nan 0.000 0.477 1259 E N 3.025 123.091 120.200 -0.223 0.000 2.077 1259 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 1259 E C 1.948 178.349 176.600 -0.331 0.000 0.989 1259 E CA 1.206 57.280 56.400 -0.542 0.000 0.800 1259 E CB -0.130 29.032 29.700 -0.897 0.000 0.746 1259 E HN 0.899 nan 8.360 nan 0.000 0.452 1260 G N 0.510 109.157 108.800 -0.255 0.000 2.443 1260 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 1260 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 1260 G C 1.410 176.118 174.900 -0.321 0.000 1.131 1260 G CA 0.780 45.733 45.100 -0.244 0.000 0.775 1260 G HN 0.375 nan 8.290 nan 0.000 0.547 1261 E N -0.092 119.880 120.200 -0.381 0.000 2.072 1261 E HA -0.003 4.347 4.350 -0.000 0.000 0.190 1261 E C 2.481 178.513 176.600 -0.946 0.000 0.982 1261 E CA 0.242 56.245 56.400 -0.662 0.000 0.803 1261 E CB -0.151 29.158 29.700 -0.650 0.000 0.755 1261 E HN 0.428 nan 8.360 nan 0.000 0.453 1262 L N 0.314 121.166 121.223 -0.618 0.000 1.989 1262 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 1262 L C 2.559 179.272 176.870 -0.261 0.000 1.071 1262 L CA 1.012 55.639 54.840 -0.355 0.000 0.749 1262 L CB -0.598 41.379 42.059 -0.136 0.000 0.890 1262 L HN 0.100 nan 8.230 nan 0.000 0.431 1263 V N -0.155 119.576 119.914 -0.305 0.000 2.324 1263 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 1263 V C 2.220 177.968 176.094 -0.577 0.000 1.060 1263 V CA 2.056 64.122 62.300 -0.390 0.000 1.042 1263 V CB -0.559 31.049 31.823 -0.357 0.000 0.650 1263 V HN 0.449 nan 8.190 nan 0.000 0.450 1264 D N -0.999 119.140 120.400 -0.434 0.000 2.106 1264 D HA -0.197 4.443 4.640 -0.000 0.000 0.191 1264 D C 1.913 178.202 176.300 -0.018 0.000 0.997 1264 D CA 1.395 55.239 54.000 -0.260 0.000 0.834 1264 D CB -0.281 40.383 40.800 -0.227 0.000 0.956 1264 D HN 0.529 nan 8.370 nan 0.000 0.448 1265 W N 0.824 122.042 121.300 -0.137 0.000 2.350 1265 W HA -0.008 4.652 4.660 -0.000 0.000 0.289 1265 W C 2.331 178.772 176.519 -0.130 0.000 1.215 1265 W CA 0.121 57.398 57.345 -0.112 0.000 1.236 1265 W CB -1.043 28.356 29.460 -0.102 0.000 1.130 1265 W HN 0.090 nan 8.180 nan 0.000 0.541 1266 I N -1.276 119.334 120.570 0.066 0.000 2.353 1266 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 1266 I C 2.247 178.421 176.117 0.095 0.000 1.119 1266 I CA 1.174 62.488 61.300 0.023 0.000 1.417 1266 I CB -0.657 37.330 38.000 -0.023 0.000 1.078 1266 I HN 0.008 nan 8.210 nan 0.000 0.421 1267 H N 0.284 119.381 119.070 0.044 0.000 2.289 1267 H HA -0.252 4.304 4.556 -0.000 0.000 0.296 1267 H C 2.211 177.569 175.328 0.050 0.000 1.091 1267 H CA 1.588 57.659 56.048 0.039 0.000 1.274 1267 H CB -0.058 29.724 29.762 0.032 0.000 1.364 1267 H HN 0.337 nan 8.280 nan 0.000 0.490 1268 E N 0.756 121.067 120.200 0.186 0.000 2.065 1268 E HA -0.273 4.077 4.350 -0.000 0.000 0.201 1268 E C 2.451 179.107 176.600 0.094 0.000 1.016 1268 E CA 1.125 57.604 56.400 0.133 0.000 0.818 1268 E CB -0.113 29.654 29.700 0.112 0.000 0.749 1268 E HN 0.484 nan 8.360 nan 0.000 0.453 1269 A N 1.021 123.812 122.820 -0.050 0.000 1.877 1269 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 1269 A C 2.155 179.780 177.584 0.068 0.000 1.186 1269 A CA 1.658 53.603 52.037 -0.152 0.000 0.620 1269 A CB -0.639 18.232 19.000 -0.215 0.000 0.822 1269 A HN 0.231 nan 8.150 nan 0.000 0.443 1270 R N -0.745 119.798 120.500 0.073 0.000 2.153 1270 R HA -0.185 4.155 4.340 -0.000 0.000 0.252 1270 R C 1.886 178.239 176.300 0.089 0.000 1.158 1270 R CA 1.917 58.066 56.100 0.082 0.000 0.975 1270 R CB -0.337 30.013 30.300 0.084 0.000 0.871 1270 R HN 0.592 nan 8.270 nan 0.000 0.450 1271 L N -0.898 120.391 121.223 0.111 0.000 2.168 1271 L HA -0.013 4.327 4.340 -0.000 0.000 0.203 1271 L C 1.354 178.295 176.870 0.118 0.000 1.078 1271 L CA 0.749 55.648 54.840 0.099 0.000 0.780 1271 L CB -0.096 42.017 42.059 0.090 0.000 0.939 1271 L HN 0.182 nan 8.230 nan 0.000 0.451 1272 N N -1.687 117.145 118.700 0.220 0.000 2.187 1272 N HA 0.119 4.859 4.740 -0.000 0.000 0.212 1272 N C -0.543 174.992 175.510 0.042 0.000 1.152 1272 N CA 0.134 53.280 53.050 0.160 0.000 0.872 1272 N CB 0.795 39.391 38.487 0.182 0.000 1.025 1272 N HN 0.298 nan 8.380 nan 0.000 0.514 1273 H N -1.724 117.356 119.070 0.017 0.000 2.977 1273 H HA 0.211 4.767 4.556 0.000 0.000 0.350 1273 H C 0.861 176.198 175.328 0.016 0.000 1.238 1273 H CA -0.956 55.100 56.048 0.014 0.000 1.124 1273 H CB 1.063 30.831 29.762 0.011 0.000 1.866 1273 H HN 0.019 nan 8.280 nan 0.000 0.550 1274 C N -0.873 118.518 119.300 0.150 0.000 2.590 1274 C HA 0.750 5.210 4.460 -0.000 0.000 0.272 1274 C C 0.996 176.031 174.990 0.075 0.000 1.338 1274 C CA 0.654 59.723 59.018 0.084 0.000 1.746 1274 C CB -0.858 26.913 27.740 0.053 0.000 2.020 1274 C HN 0.895 nan 8.230 nan 0.000 0.531 1275 G N -0.073 108.779 108.800 0.087 0.000 2.489 1275 G HA2 0.594 4.554 3.960 -0.000 0.000 0.305 1275 G HA3 0.594 4.554 3.960 -0.000 0.000 0.305 1275 G C -1.975 172.949 174.900 0.040 0.000 1.311 1275 G CA -0.654 44.478 45.100 0.054 0.000 0.813 1275 G HN 0.297 nan 8.290 nan 0.000 0.480 1276 I N -0.216 120.364 120.570 0.016 0.000 2.582 1276 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 1276 I C -0.708 175.403 176.117 -0.009 0.000 1.066 1276 I CA -1.150 60.146 61.300 -0.007 0.000 1.053 1276 I CB 2.464 40.453 38.000 -0.019 0.000 1.241 1276 I HN 0.244 nan 8.210 nan 0.000 0.421 1277 V N 6.513 126.418 119.914 -0.014 0.000 2.487 1277 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 1277 V C -0.536 175.522 176.094 -0.059 0.000 1.028 1277 V CA -0.579 61.704 62.300 -0.028 0.000 0.860 1277 V CB 2.313 34.150 31.823 0.024 0.000 0.991 1277 V HN 0.551 nan 8.190 nan 0.000 0.427 1278 I N 4.344 124.849 120.570 -0.108 0.000 2.534 1278 I HA 0.529 4.699 4.170 -0.000 0.000 0.288 1278 I C -1.106 174.896 176.117 -0.191 0.000 1.077 1278 I CA -0.437 60.795 61.300 -0.113 0.000 1.051 1278 I CB 1.929 39.886 38.000 -0.070 0.000 1.234 1278 I HN 0.623 nan 8.210 nan 0.000 0.425 1279 N N 8.835 127.447 118.700 -0.147 0.000 2.511 1279 N HA 0.468 5.208 4.740 -0.000 0.000 0.249 1279 N C -2.406 173.058 175.510 -0.076 0.000 0.971 1279 N CA -2.325 50.626 53.050 -0.165 0.000 0.938 1279 N CB 2.034 40.445 38.487 -0.126 0.000 1.131 1279 N HN 0.296 nan 8.380 nan 0.000 0.505 1280 P HA 0.176 nan 4.420 nan 0.000 0.240 1280 P C 0.400 177.647 177.300 -0.090 0.000 1.190 1280 P CA 0.503 63.580 63.100 -0.038 0.000 0.781 1280 P CB 0.317 32.003 31.700 -0.023 0.000 0.931 1281 A N 0.813 123.591 122.820 -0.069 0.000 5.382 1281 A HA -0.288 4.032 4.320 -0.000 0.000 0.307 1281 A C 1.841 179.323 177.584 -0.170 0.000 1.937 1281 A CA 1.558 53.545 52.037 -0.084 0.000 0.715 1281 A CB -2.118 16.805 19.000 -0.129 0.000 1.293 1281 A HN 0.266 nan 8.150 nan 0.000 0.374 1282 A N -2.013 120.663 122.820 -0.240 0.000 2.235 1282 A HA 0.360 4.680 4.320 -0.000 0.000 0.208 1282 A C 1.444 178.928 177.584 -0.166 0.000 1.172 1282 A CA 1.627 53.565 52.037 -0.164 0.000 0.786 1282 A CB -0.688 18.288 19.000 -0.040 0.000 0.804 1282 A HN 0.873 nan 8.150 nan 0.000 0.479 1283 Y N -0.483 119.792 120.300 -0.042 0.000 2.544 1283 Y HA -0.067 4.483 4.550 -0.000 0.000 0.286 1283 Y C 2.534 178.422 175.900 -0.021 0.000 1.141 1283 Y CA 0.324 58.418 58.100 -0.011 0.000 1.299 1283 Y CB 0.040 38.486 38.460 -0.024 0.000 1.030 1283 Y HN 0.295 nan 8.280 nan 0.000 0.543 1284 S N -0.496 115.156 115.700 -0.081 0.000 2.407 1284 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 1284 S C 1.240 175.790 174.600 -0.083 0.000 1.036 1284 S CA 1.594 59.689 58.200 -0.175 0.000 1.013 1284 S CB -0.307 62.587 63.200 -0.510 0.000 0.820 1284 S HN 0.596 nan 8.310 nan 0.000 0.476 1285 H N -0.297 118.873 119.070 0.167 0.000 2.654 1285 H HA 0.207 4.763 4.556 0.000 0.000 0.264 1285 H C 2.074 177.608 175.328 0.343 0.000 0.954 1285 H CA 1.526 57.668 56.048 0.156 0.000 1.199 1285 H CB -0.030 29.835 29.762 0.172 0.000 1.446 1285 H HN 0.616 nan 8.280 nan 0.000 0.516 1286 T N -3.416 111.423 114.554 0.475 0.000 2.969 1286 T HA 0.117 4.467 4.350 -0.000 0.000 0.258 1286 T C 0.994 175.823 174.700 0.215 0.000 0.962 1286 T CA -0.174 62.160 62.100 0.389 0.000 0.903 1286 T CB 0.012 69.059 68.868 0.300 0.000 1.177 1286 T HN 0.009 nan 8.240 nan 0.000 0.511 1287 S N 1.907 117.728 115.700 0.201 0.000 3.489 1287 S HA 0.397 4.867 4.470 -0.000 0.000 0.227 1287 S C 1.318 175.794 174.600 -0.206 0.000 1.360 1287 S CA -0.524 57.656 58.200 -0.033 0.000 0.934 1287 S CB -0.369 62.842 63.200 0.017 0.000 1.410 1287 S HN 0.288 nan 8.310 nan 0.000 0.483 1288 V N 4.174 123.779 119.914 -0.514 0.000 2.469 1288 V HA -0.234 3.886 4.120 -0.000 0.000 0.251 1288 V C 2.757 178.732 176.094 -0.198 0.000 1.064 1288 V CA 2.194 64.216 62.300 -0.462 0.000 1.066 1288 V CB -1.333 30.192 31.823 -0.496 0.000 0.667 1288 V HN 0.844 nan 8.190 nan 0.000 0.461 1289 A N 0.298 123.013 122.820 -0.175 0.000 1.859 1289 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 1289 A C 2.181 179.704 177.584 -0.103 0.000 1.198 1289 A CA 2.381 54.339 52.037 -0.132 0.000 0.629 1289 A CB -0.634 18.264 19.000 -0.169 0.000 0.830 1289 A HN 0.474 nan 8.150 nan 0.000 0.446 1290 I N -0.847 119.660 120.570 -0.104 0.000 2.118 1290 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 1290 I C 2.430 178.537 176.117 -0.016 0.000 1.070 1290 I CA 1.614 62.880 61.300 -0.056 0.000 1.327 1290 I CB -0.366 37.623 38.000 -0.019 0.000 1.034 1290 I HN 0.472 nan 8.210 nan 0.000 0.405 1291 L N 0.710 121.933 121.223 0.001 0.000 1.978 1291 L HA -0.320 4.020 4.340 -0.000 0.000 0.218 1291 L C 2.034 178.916 176.870 0.021 0.000 1.075 1291 L CA 2.145 57.005 54.840 0.033 0.000 0.767 1291 L CB -1.075 41.018 42.059 0.057 0.000 0.890 1291 L HN 0.245 nan 8.230 nan 0.000 0.434 1292 D N -0.309 120.088 120.400 -0.004 0.000 2.123 1292 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 1292 D C 2.172 178.493 176.300 0.035 0.000 0.992 1292 D CA 1.642 55.647 54.000 0.008 0.000 0.833 1292 D CB -0.226 40.568 40.800 -0.011 0.000 0.954 1292 D HN 0.554 nan 8.370 nan 0.000 0.455 1293 A N 0.267 123.107 122.820 0.033 0.000 1.902 1293 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 1293 A C 2.344 179.973 177.584 0.075 0.000 1.181 1293 A CA 1.025 53.108 52.037 0.077 0.000 0.623 1293 A CB -0.665 18.327 19.000 -0.013 0.000 0.818 1293 A HN 0.240 nan 8.150 nan 0.000 0.443 1294 L N -0.459 120.788 121.223 0.041 0.000 2.240 1294 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 1294 L C 2.114 179.009 176.870 0.042 0.000 1.106 1294 L CA 0.622 55.486 54.840 0.040 0.000 0.793 1294 L CB -0.549 41.526 42.059 0.026 0.000 0.927 1294 L HN 0.246 nan 8.230 nan 0.000 0.446 1295 N N -0.009 118.715 118.700 0.041 0.000 2.192 1295 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 1295 N C 1.894 177.425 175.510 0.034 0.000 1.013 1295 N CA 1.950 55.022 53.050 0.037 0.000 0.863 1295 N CB -0.375 38.132 38.487 0.034 0.000 0.990 1295 N HN 0.451 nan 8.380 nan 0.000 0.430 1296 T N -3.248 111.332 114.554 0.042 0.000 3.163 1296 T HA 0.016 4.366 4.350 -0.000 0.000 0.260 1296 T C 1.192 175.913 174.700 0.035 0.000 1.156 1296 T CA 0.188 62.309 62.100 0.034 0.000 1.072 1296 T CB -0.728 68.161 68.868 0.034 0.000 0.937 1296 T HN 0.092 nan 8.240 nan 0.000 0.528 1297 C N 3.586 122.911 119.300 0.041 0.000 2.534 1297 C HA 0.238 4.698 4.460 -0.000 0.000 0.435 1297 C C 0.237 175.245 174.990 0.030 0.000 1.329 1297 C CA -1.654 57.387 59.018 0.039 0.000 1.675 1297 C CB -1.971 25.795 27.740 0.043 0.000 2.384 1297 C HN 0.538 nan 8.230 nan 0.000 0.605 1298 D N 1.595 122.010 120.400 0.025 0.000 3.434 1298 D HA -0.032 4.608 4.640 -0.000 0.000 0.215 1298 D C 1.353 177.666 176.300 0.022 0.000 1.157 1298 D CA 1.627 55.639 54.000 0.021 0.000 0.785 1298 D CB 0.218 41.027 40.800 0.016 0.000 1.164 1298 D HN 0.786 nan 8.370 nan 0.000 0.580 1299 G N 2.087 110.899 108.800 0.020 0.000 2.341 1299 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.292 1299 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.292 1299 G C 0.076 174.990 174.900 0.023 0.000 1.021 1299 G CA 0.012 45.124 45.100 0.020 0.000 0.905 1299 G HN 0.492 nan 8.290 nan 0.000 0.508 1300 L N 1.825 123.064 121.223 0.026 0.000 2.264 1300 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 1300 L C -1.551 175.334 176.870 0.024 0.000 1.044 1300 L CA -2.450 52.408 54.840 0.030 0.000 0.807 1300 L CB 1.007 43.087 42.059 0.035 0.000 1.192 1300 L HN -0.017 nan 8.230 nan 0.000 0.425 1301 P HA 0.063 nan 4.420 nan 0.000 0.267 1301 P C -1.160 176.149 177.300 0.015 0.000 1.209 1301 P CA 0.040 63.150 63.100 0.017 0.000 0.763 1301 P CB 0.990 32.700 31.700 0.016 0.000 0.816 1302 V N 4.864 124.783 119.914 0.009 0.000 2.577 1302 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 1302 V C 0.129 176.218 176.094 -0.008 0.000 1.042 1302 V CA -0.711 61.590 62.300 0.001 0.000 0.872 1302 V CB 2.455 34.280 31.823 0.003 0.000 0.998 1302 V HN 0.271 nan 8.190 nan 0.000 0.423 1303 V N 3.774 123.675 119.914 -0.021 0.000 2.487 1303 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 1303 V C -0.082 175.961 176.094 -0.084 0.000 1.028 1303 V CA -0.648 61.629 62.300 -0.038 0.000 0.860 1303 V CB 1.866 33.674 31.823 -0.025 0.000 0.991 1303 V HN 0.954 nan 8.190 nan 0.000 0.427 1304 E N 3.542 123.679 120.200 -0.104 0.000 2.227 1304 E HA 0.612 4.962 4.350 -0.000 0.000 0.282 1304 E C -1.562 174.865 176.600 -0.288 0.000 1.015 1304 E CA -0.363 55.922 56.400 -0.193 0.000 0.823 1304 E CB 1.754 31.361 29.700 -0.153 0.000 1.081 1304 E HN 0.487 nan 8.360 nan 0.000 0.396 1305 V N 5.191 124.833 119.914 -0.453 0.000 2.588 1305 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 1305 V C -0.870 174.834 176.094 -0.650 0.000 1.042 1305 V CA -0.851 61.153 62.300 -0.494 0.000 0.877 1305 V CB 1.822 33.288 31.823 -0.594 0.000 0.996 1305 V HN 0.696 nan 8.190 nan 0.000 0.425 1306 H N 4.694 123.665 119.070 -0.166 0.000 2.658 1306 H HA 0.482 5.038 4.556 0.000 0.000 0.337 1306 H C 0.758 176.054 175.328 -0.053 0.000 1.009 1306 H CA -0.531 55.458 56.048 -0.099 0.000 1.231 1306 H CB 2.242 31.956 29.762 -0.081 0.000 1.508 1306 H HN 0.509 nan 8.280 nan 0.000 0.517 1307 I N 1.437 122.095 120.570 0.148 0.000 2.127 1307 I HA -0.238 3.932 4.170 -0.000 0.000 0.241 1307 I C 1.375 177.542 176.117 0.084 0.000 1.075 1307 I CA 1.237 62.632 61.300 0.159 0.000 1.334 1307 I CB -0.023 38.160 38.000 0.304 0.000 1.040 1307 I HN 0.414 nan 8.210 nan 0.000 0.405 1308 S N 1.020 116.757 115.700 0.063 0.000 2.632 1308 S HA 0.152 4.622 4.470 -0.000 0.000 0.271 1308 S C 0.136 174.693 174.600 -0.072 0.000 1.260 1308 S CA -0.780 57.378 58.200 -0.070 0.000 1.010 1308 S CB 1.117 64.213 63.200 -0.173 0.000 0.965 1308 S HN 0.258 nan 8.310 nan 0.000 0.534 1309 N N 1.393 120.031 118.700 -0.102 0.000 2.555 1309 N HA 0.115 4.855 4.740 -0.000 0.000 0.244 1309 N C 1.043 176.410 175.510 -0.238 0.000 1.114 1309 N CA -0.866 52.104 53.050 -0.134 0.000 0.963 1309 N CB -0.506 37.950 38.487 -0.052 0.000 1.276 1309 N HN 0.765 nan 8.380 nan 0.000 0.510 1310 I N 0.324 120.657 120.570 -0.395 0.000 2.399 1310 I HA -0.228 3.942 4.170 -0.000 0.000 0.254 1310 I C 1.119 177.008 176.117 -0.380 0.000 1.146 1310 I CA 1.250 62.311 61.300 -0.398 0.000 1.412 1310 I CB -0.380 37.313 38.000 -0.512 0.000 1.076 1310 I HN 0.340 nan 8.210 nan 0.000 0.432 1311 H N 1.256 120.161 119.070 -0.274 0.000 2.561 1311 H HA 0.021 4.577 4.556 -0.000 0.000 0.278 1311 H C 1.374 176.400 175.328 -0.504 0.000 1.014 1311 H CA 1.005 56.731 56.048 -0.538 0.000 1.211 1311 H CB -0.231 29.339 29.762 -0.321 0.000 1.365 1311 H HN 0.660 nan 8.280 nan 0.000 0.594 1312 Q N -0.168 119.534 119.800 -0.163 0.000 2.247 1312 Q HA 0.122 4.462 4.340 -0.000 0.000 0.211 1312 Q C 0.698 176.682 176.000 -0.028 0.000 0.861 1312 Q CA -0.184 55.572 55.803 -0.078 0.000 0.949 1312 Q CB 1.158 29.860 28.738 -0.059 0.000 1.115 1312 Q HN 0.172 nan 8.270 nan 0.000 0.507 1313 R N 0.705 121.187 120.500 -0.031 0.000 2.740 1313 R HA 0.263 4.603 4.340 -0.000 0.000 0.223 1313 R C -0.087 176.204 176.300 -0.015 0.000 1.362 1313 R CA -0.731 55.339 56.100 -0.049 0.000 1.069 1313 R CB 0.018 30.241 30.300 -0.127 0.000 1.739 1313 R HN 0.013 nan 8.270 nan 0.000 0.533 1314 E N 2.025 122.083 120.200 -0.237 0.000 2.975 1314 E HA -0.118 4.232 4.350 -0.000 0.000 0.269 1314 E C -1.588 174.652 176.600 -0.600 0.000 0.905 1314 E CA -0.102 56.023 56.400 -0.457 0.000 0.967 1314 E CB 0.054 29.192 29.700 -0.937 0.000 0.925 1314 E HN 0.223 nan 8.360 nan 0.000 0.507 1315 P HA -0.223 nan 4.420 nan 0.000 0.217 1315 P C 0.904 177.859 177.300 -0.575 0.000 1.148 1315 P CA 1.284 63.853 63.100 -0.885 0.000 0.834 1315 P CB -0.099 31.358 31.700 -0.405 0.000 0.783 1316 F N -0.791 118.986 119.950 -0.288 0.000 2.502 1316 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 1316 F C 1.734 177.318 175.800 -0.361 0.000 1.111 1316 F CA 0.523 58.386 58.000 -0.228 0.000 1.445 1316 F CB -1.107 37.794 39.000 -0.165 0.000 1.081 1316 F HN -0.217 nan 8.300 nan 0.000 0.558 1317 R N -0.424 119.653 120.500 -0.705 0.000 2.254 1317 R HA 0.096 4.436 4.340 -0.000 0.000 0.195 1317 R C 1.707 177.910 176.300 -0.162 0.000 0.957 1317 R CA 0.524 56.183 56.100 -0.734 0.000 1.024 1317 R CB -0.682 29.276 30.300 -0.569 0.000 0.952 1317 R HN 0.502 nan 8.270 nan 0.000 0.484 1318 H N -0.321 118.631 119.070 -0.197 0.000 2.390 1318 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 1318 H C 0.742 176.132 175.328 0.105 0.000 1.106 1318 H CA 0.877 56.922 56.048 -0.006 0.000 1.297 1318 H CB 0.032 29.818 29.762 0.040 0.000 1.375 1318 H HN 0.200 nan 8.280 nan 0.000 0.509 1319 H N 0.518 119.665 119.070 0.129 0.000 2.458 1319 H HA 0.284 4.840 4.556 -0.000 0.000 0.330 1319 H C -0.859 174.565 175.328 0.160 0.000 1.111 1319 H CA -0.337 55.766 56.048 0.091 0.000 1.245 1319 H CB 1.687 31.444 29.762 -0.008 0.000 1.456 1319 H HN 0.064 nan 8.280 nan 0.000 0.488 1320 S N 4.151 119.519 115.700 -0.553 0.000 2.502 1320 S HA 0.185 4.655 4.470 -0.000 0.000 0.304 1320 S C 0.131 174.344 174.600 -0.645 0.000 1.097 1320 S CA -0.665 57.242 58.200 -0.487 0.000 1.045 1320 S CB 0.809 63.962 63.200 -0.078 0.000 1.019 1320 S HN 0.647 nan 8.310 nan 0.000 0.481 1321 Y N 3.049 123.159 120.300 -0.316 0.000 2.242 1321 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 1321 Y C 2.370 178.262 175.900 -0.013 0.000 1.137 1321 Y CA 1.355 59.417 58.100 -0.064 0.000 1.181 1321 Y CB -0.160 38.318 38.460 0.031 0.000 0.989 1321 Y HN 0.596 nan 8.280 nan 0.000 0.527 1322 V N -1.170 118.808 119.914 0.106 0.000 2.626 1322 V HA -0.249 3.871 4.120 -0.000 0.000 0.252 1322 V C 2.009 178.135 176.094 0.054 0.000 1.067 1322 V CA 1.881 64.223 62.300 0.071 0.000 1.081 1322 V CB -0.698 31.142 31.823 0.029 0.000 0.686 1322 V HN 0.336 nan 8.190 nan 0.000 0.468 1323 S N -0.063 115.666 115.700 0.047 0.000 2.423 1323 S HA -0.233 4.237 4.470 -0.000 0.000 0.231 1323 S C 1.932 176.574 174.600 0.070 0.000 1.014 1323 S CA 1.194 59.428 58.200 0.057 0.000 0.965 1323 S CB -0.290 62.954 63.200 0.072 0.000 0.785 1323 S HN 0.726 nan 8.310 nan 0.000 0.495 1324 Q N 0.477 120.333 119.800 0.093 0.000 2.226 1324 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 1324 Q C 2.254 178.300 176.000 0.076 0.000 0.975 1324 Q CA 1.230 57.093 55.803 0.100 0.000 0.866 1324 Q CB -0.108 28.718 28.738 0.146 0.000 0.915 1324 Q HN 0.291 nan 8.270 nan 0.000 0.440 1325 R N 0.856 121.396 120.500 0.067 0.000 2.164 1325 R HA 0.226 4.566 4.340 -0.000 0.000 0.198 1325 R C 0.035 176.356 176.300 0.035 0.000 1.028 1325 R CA 0.781 56.910 56.100 0.049 0.000 1.083 1325 R CB -0.424 29.904 30.300 0.047 0.000 1.026 1325 R HN 0.079 nan 8.270 nan 0.000 0.514 1326 A N 1.359 124.197 122.820 0.030 0.000 2.587 1326 A HA -0.013 4.307 4.320 -0.000 0.000 0.235 1326 A C 0.059 177.653 177.584 0.017 0.000 1.044 1326 A CA 0.655 52.701 52.037 0.014 0.000 0.754 1326 A CB -0.080 18.919 19.000 -0.000 0.000 0.968 1326 A HN 0.563 nan 8.150 nan 0.000 0.509 1327 D N 1.215 121.621 120.400 0.011 0.000 2.103 1327 D HA 0.239 4.879 4.640 -0.000 0.000 0.199 1327 D C 1.065 177.372 176.300 0.011 0.000 0.978 1327 D CA 1.936 55.943 54.000 0.012 0.000 0.829 1327 D CB 0.068 40.874 40.800 0.009 0.000 0.981 1327 D HN 0.746 nan 8.370 nan 0.000 0.464 1328 G N -0.930 107.873 108.800 0.005 0.000 2.574 1328 G HA2 0.570 4.530 3.960 -0.000 0.000 0.299 1328 G HA3 0.570 4.530 3.960 -0.000 0.000 0.299 1328 G C -1.570 173.331 174.900 0.001 0.000 1.298 1328 G CA -0.501 44.604 45.100 0.008 0.000 0.952 1328 G HN -0.018 nan 8.290 nan 0.000 0.477 1329 V N 0.624 120.547 119.914 0.016 0.000 2.567 1329 V HA 0.424 4.544 4.120 -0.000 0.000 0.298 1329 V C -0.496 175.626 176.094 0.047 0.000 1.047 1329 V CA -0.662 61.647 62.300 0.015 0.000 0.880 1329 V CB 1.571 33.431 31.823 0.062 0.000 1.009 1329 V HN 0.646 nan 8.190 nan 0.000 0.429 1330 V N 3.460 123.388 119.914 0.022 0.000 2.435 1330 V HA 0.920 5.040 4.120 -0.000 0.000 0.290 1330 V C 0.329 176.467 176.094 0.074 0.000 1.030 1330 V CA -0.337 62.008 62.300 0.075 0.000 0.881 1330 V CB 1.673 33.565 31.823 0.115 0.000 0.983 1330 V HN 1.034 nan 8.190 nan 0.000 0.445 1331 A N 2.954 125.850 122.820 0.127 0.000 2.393 1331 A HA 0.769 5.089 4.320 -0.000 0.000 0.306 1331 A C 0.762 178.399 177.584 0.088 0.000 1.050 1331 A CA -0.014 52.100 52.037 0.129 0.000 0.724 1331 A CB 1.459 20.528 19.000 0.114 0.000 1.248 1331 A HN 2.036 nan 8.150 nan 0.000 0.424 1332 G N 0.018 108.852 108.800 0.056 0.000 2.148 1332 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 1332 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 1332 G C 0.701 175.628 174.900 0.045 0.000 0.981 1332 G CA 0.536 45.654 45.100 0.029 0.000 0.670 1332 G HN 1.212 nan 8.290 nan 0.000 0.528 1333 C N 0.908 120.243 119.300 0.058 0.000 2.780 1333 C HA 0.632 5.092 4.460 -0.000 0.000 0.287 1333 C C 1.848 176.825 174.990 -0.023 0.000 1.288 1333 C CA 0.667 59.723 59.018 0.065 0.000 1.713 1333 C CB -1.408 26.421 27.740 0.148 0.000 1.955 1333 C HN 2.007 nan 8.230 nan 0.000 0.613 1334 G N 0.844 109.645 108.800 0.002 0.000 2.660 1334 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 1334 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 1334 G C 0.581 175.513 174.900 0.054 0.000 1.345 1334 G CA 0.130 45.240 45.100 0.017 0.000 0.877 1334 G HN 0.834 nan 8.290 nan 0.000 0.549 1335 V N -1.990 117.980 119.914 0.094 0.000 2.759 1335 V HA -0.072 4.048 4.120 -0.000 0.000 0.256 1335 V C 2.527 178.697 176.094 0.127 0.000 1.080 1335 V CA 2.924 65.340 62.300 0.194 0.000 1.101 1335 V CB -0.745 31.134 31.823 0.093 0.000 0.698 1335 V HN 0.916 nan 8.190 nan 0.000 0.477 1336 Q N 1.399 121.153 119.800 -0.076 0.000 2.234 1336 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 1336 Q C 2.130 177.728 176.000 -0.670 0.000 0.980 1336 Q CA 1.891 57.506 55.803 -0.312 0.000 0.869 1336 Q CB -0.582 27.944 28.738 -0.355 0.000 0.912 1336 Q HN 0.740 nan 8.270 nan 0.000 0.436 1337 G N -0.675 107.838 108.800 -0.478 0.000 2.443 1337 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 1337 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 1337 G C 0.723 175.490 174.900 -0.221 0.000 1.131 1337 G CA 0.579 45.429 45.100 -0.417 0.000 0.775 1337 G HN 0.389 nan 8.290 nan 0.000 0.547 1338 Y N 0.825 121.043 120.300 -0.135 0.000 2.128 1338 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 1338 Y C 3.069 178.953 175.900 -0.028 0.000 1.154 1338 Y CA 1.275 59.351 58.100 -0.039 0.000 1.149 1338 Y CB -0.621 37.850 38.460 0.018 0.000 0.976 1338 Y HN 0.049 nan 8.280 nan 0.000 0.505 1339 V N -0.259 119.709 119.914 0.090 0.000 2.324 1339 V HA -0.357 3.763 4.120 -0.000 0.000 0.250 1339 V C 2.032 178.224 176.094 0.162 0.000 1.060 1339 V CA 1.996 64.333 62.300 0.061 0.000 1.042 1339 V CB -1.001 30.823 31.823 0.001 0.000 0.650 1339 V HN 0.410 nan 8.190 nan 0.000 0.450 1340 F N 0.822 120.807 119.950 0.057 0.000 2.206 1340 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 1340 F C 2.593 178.392 175.800 -0.002 0.000 1.090 1340 F CA 0.595 58.606 58.000 0.019 0.000 1.323 1340 F CB -0.898 38.107 39.000 0.008 0.000 1.028 1340 F HN 0.276 nan 8.300 nan 0.000 0.492 1341 G N 0.794 109.690 108.800 0.160 0.000 2.513 1341 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 1341 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 1341 G C 1.640 176.583 174.900 0.072 0.000 1.160 1341 G CA 1.485 46.626 45.100 0.067 0.000 0.767 1341 G HN 0.225 nan 8.290 nan 0.000 0.571 1342 V N 0.698 120.671 119.914 0.100 0.000 2.379 1342 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 1342 V C 2.611 178.707 176.094 0.005 0.000 1.044 1342 V CA 2.168 64.514 62.300 0.076 0.000 1.036 1342 V CB -0.683 31.210 31.823 0.116 0.000 0.664 1342 V HN 0.475 nan 8.190 nan 0.000 0.453 1343 E N 0.170 120.375 120.200 0.009 0.000 2.114 1343 E HA -0.324 4.026 4.350 -0.000 0.000 0.199 1343 E C 2.400 178.936 176.600 -0.106 0.000 1.008 1343 E CA 1.768 58.100 56.400 -0.114 0.000 0.810 1343 E CB -0.241 29.462 29.700 0.005 0.000 0.739 1343 E HN 0.316 nan 8.360 nan 0.000 0.456 1344 R N 0.917 121.403 120.500 -0.023 0.000 2.075 1344 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 1344 R C 2.044 178.327 176.300 -0.028 0.000 1.126 1344 R CA 1.136 57.222 56.100 -0.024 0.000 0.963 1344 R CB -0.505 29.797 30.300 0.004 0.000 0.858 1344 R HN 0.122 nan 8.270 nan 0.000 0.435 1345 I N 1.043 121.604 120.570 -0.016 0.000 2.163 1345 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 1345 I C 2.257 178.360 176.117 -0.023 0.000 1.085 1345 I CA 1.678 62.975 61.300 -0.006 0.000 1.347 1345 I CB -1.679 36.330 38.000 0.015 0.000 1.044 1345 I HN 0.264 nan 8.210 nan 0.000 0.408 1346 A N 0.868 123.650 122.820 -0.064 0.000 1.917 1346 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 1346 A C 2.506 180.052 177.584 -0.063 0.000 1.182 1346 A CA 2.446 54.430 52.037 -0.089 0.000 0.633 1346 A CB -0.836 18.000 19.000 -0.273 0.000 0.819 1346 A HN 0.460 nan 8.150 nan 0.000 0.448 1347 A N -1.146 121.631 122.820 -0.072 0.000 2.016 1347 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 1347 A C 2.102 179.676 177.584 -0.017 0.000 1.162 1347 A CA 1.231 53.245 52.037 -0.039 0.000 0.662 1347 A CB -0.322 18.653 19.000 -0.041 0.000 0.812 1347 A HN 0.468 nan 8.150 nan 0.000 0.450 1348 L N -1.199 120.016 121.223 -0.013 0.000 2.189 1348 L HA 0.126 4.466 4.340 -0.000 0.000 0.199 1348 L C 2.225 179.098 176.870 0.005 0.000 1.074 1348 L CA 0.635 55.474 54.840 -0.002 0.000 0.783 1348 L CB -0.424 41.635 42.059 0.001 0.000 0.955 1348 L HN 0.269 nan 8.230 nan 0.000 0.460 1349 A N 0.736 123.561 122.820 0.008 0.000 2.167 1349 A HA 0.406 4.726 4.320 -0.000 0.000 0.220 1349 A C 0.735 178.329 177.584 0.017 0.000 1.548 1349 A CA 0.959 53.005 52.037 0.016 0.000 1.583 1349 A CB -1.565 17.448 19.000 0.022 0.000 0.761 1349 A HN 0.482 nan 8.150 nan 0.000 0.627 1350 G N 0.000 108.808 108.800 0.014 0.000 5.446 1350 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1350 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1350 G CA 0.000 45.110 45.100 0.016 0.000 0.502 1350 G HN 0.000 nan 8.290 nan 0.000 0.925