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 2djg_1_B DATA FIRST_RESID 207 DATA SEQUENCE LPTSWDWRNV HGINFVSPVR NQAScGSCYS FASMGMLEAR IRILTNNSQT DATA SEQUENCE PILSPQEVVS cSQYAQGcEG GFPYLIAGKY AQDFGLVEEA cFPYTGTDSP DATA SEQUENCE cKMKEDcFRY YSSEYHYVGG FYGGCNEALM KLELVHHGPM AVAFEVYDDF DATA SEQUENCE LHYKKGIYHH T 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 207 L HA 0.000 nan 4.340 nan 0.000 0.249 207 L C 0.000 176.852 176.870 -0.030 0.000 1.165 207 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 207 L CB 0.000 41.984 42.059 -0.124 0.000 0.961 208 P HA 0.251 nan 4.420 nan 0.000 0.274 208 P C 0.633 177.961 177.300 0.046 0.000 1.256 208 P CA -0.395 62.742 63.100 0.063 0.000 0.795 208 P CB 0.670 32.470 31.700 0.167 0.000 1.038 209 T N -3.215 111.367 114.554 0.046 0.000 3.023 209 T HA 0.050 4.401 4.350 0.001 0.000 0.266 209 T C 0.837 175.563 174.700 0.042 0.000 1.093 209 T CA 0.781 62.900 62.100 0.032 0.000 1.129 209 T CB -0.456 68.425 68.868 0.023 0.000 0.899 209 T HN 0.665 nan 8.240 nan 0.000 0.491 210 S N -0.923 114.813 115.700 0.061 0.000 2.595 210 S HA 0.636 5.107 4.470 0.001 0.000 0.281 210 S C -1.809 172.874 174.600 0.138 0.000 1.117 210 S CA -0.970 57.267 58.200 0.062 0.000 0.873 210 S CB 2.100 65.303 63.200 0.005 0.000 1.108 210 S HN 0.532 nan 8.310 nan 0.000 0.477 211 W N 1.739 122.957 121.300 -0.137 0.000 3.479 211 W HA 0.471 5.136 4.660 0.009 0.000 0.304 211 W C -2.439 173.964 176.519 -0.193 0.000 1.243 211 W CA -0.354 56.859 57.345 -0.221 0.000 1.202 211 W CB 2.089 31.387 29.460 -0.269 0.000 1.346 211 W HN 0.916 nan 8.180 nan 0.000 0.539 212 D N 3.366 123.297 120.400 -0.782 0.000 2.591 212 D HA 0.142 4.782 4.640 0.001 0.000 0.222 212 D C -0.173 175.827 176.300 -0.501 0.000 1.360 212 D CA -0.338 53.431 54.000 -0.385 0.000 0.967 212 D CB 0.452 41.114 40.800 -0.231 0.000 1.456 212 D HN 0.402 nan 8.370 nan 0.000 0.588 213 W N 2.571 123.835 121.300 -0.060 0.000 2.721 213 W HA 0.043 4.706 4.660 0.004 0.000 0.245 213 W C 1.978 178.558 176.519 0.101 0.000 1.276 213 W CA 0.048 57.440 57.345 0.077 0.000 1.342 213 W CB 0.318 29.904 29.460 0.211 0.000 1.135 213 W HN 0.269 nan 8.180 nan 0.000 0.654 214 R N -0.394 120.221 120.500 0.192 0.000 2.240 214 R HA -0.013 4.328 4.340 0.001 0.000 0.203 214 R C 0.408 176.721 176.300 0.021 0.000 1.011 214 R CA 0.559 56.729 56.100 0.116 0.000 1.007 214 R CB -0.210 30.131 30.300 0.068 0.000 0.911 214 R HN -0.105 nan 8.270 nan 0.000 0.468 215 N N 0.326 118.979 118.700 -0.079 0.000 2.685 215 N HA 0.072 4.813 4.740 0.001 0.000 0.252 215 N C -1.824 173.491 175.510 -0.325 0.000 1.261 215 N CA -0.197 52.759 53.050 -0.156 0.000 0.768 215 N CB 1.425 39.816 38.487 -0.159 0.000 1.304 215 N HN -0.233 nan 8.380 nan 0.000 0.536 216 V N 4.037 123.819 119.914 -0.220 0.000 2.294 216 V HA 0.265 4.386 4.120 0.001 0.000 0.272 216 V C 0.111 176.126 176.094 -0.132 0.000 1.027 216 V CA -0.531 61.557 62.300 -0.353 0.000 0.823 216 V CB -0.179 31.566 31.823 -0.129 0.000 1.030 216 V HN 0.772 nan 8.190 nan 0.000 0.457 217 H N 3.470 122.456 119.070 -0.141 0.000 2.527 217 H HA -0.197 4.354 4.556 -0.008 0.000 0.321 217 H C 1.491 176.790 175.328 -0.048 0.000 1.092 217 H CA 1.170 57.174 56.048 -0.073 0.000 1.118 217 H CB -0.990 28.751 29.762 -0.036 0.000 1.536 217 H HN 1.250 nan 8.280 nan 0.000 0.407 218 G N -1.046 107.729 108.800 -0.043 0.000 2.176 218 G HA2 -0.283 3.677 3.960 0.001 0.000 0.253 218 G HA3 -0.283 3.677 3.960 0.001 0.000 0.253 218 G C 0.225 175.095 174.900 -0.049 0.000 0.979 218 G CA 0.125 45.203 45.100 -0.037 0.000 0.641 218 G HN 0.483 nan 8.290 nan 0.000 0.530 219 I N 0.971 121.512 120.570 -0.049 0.000 2.412 219 I HA 0.345 4.516 4.170 0.001 0.000 0.296 219 I C 0.080 176.109 176.117 -0.146 0.000 0.987 219 I CA -0.921 60.298 61.300 -0.134 0.000 1.180 219 I CB 1.538 39.436 38.000 -0.170 0.000 1.340 219 I HN 0.195 nan 8.210 nan 0.000 0.455 220 N N 4.254 122.830 118.700 -0.207 0.000 2.456 220 N HA 0.380 5.121 4.740 0.001 0.000 0.288 220 N C -0.644 174.746 175.510 -0.200 0.000 1.059 220 N CA -0.141 52.859 53.050 -0.083 0.000 0.946 220 N CB 0.988 39.447 38.487 -0.047 0.000 1.150 220 N HN 0.382 nan 8.380 nan 0.000 0.479 221 F N 1.538 121.575 119.950 0.145 0.000 2.781 221 F HA 0.324 4.851 4.527 0.000 0.000 0.322 221 F C -0.312 175.522 175.800 0.056 0.000 1.108 221 F CA -0.357 57.715 58.000 0.120 0.000 1.179 221 F CB 0.737 39.861 39.000 0.206 0.000 1.072 221 F HN 0.179 nan 8.300 nan 0.000 0.545 222 V N 0.934 120.971 119.914 0.205 0.000 2.435 222 V HA 0.355 4.476 4.120 0.001 0.000 0.290 222 V C 0.413 176.545 176.094 0.064 0.000 1.030 222 V CA -1.179 61.194 62.300 0.121 0.000 0.881 222 V CB 1.422 33.329 31.823 0.140 0.000 0.983 222 V HN 0.253 nan 8.190 nan 0.000 0.445 223 S N 5.151 120.872 115.700 0.035 0.000 2.589 223 S HA 0.418 4.888 4.470 0.001 0.000 0.265 223 S C -2.352 172.260 174.600 0.021 0.000 1.342 223 S CA -0.885 57.324 58.200 0.015 0.000 1.005 223 S CB 0.018 63.214 63.200 -0.007 0.000 0.909 223 S HN 0.611 nan 8.310 nan 0.000 0.555 224 P HA 0.193 nan 4.420 nan 0.000 0.268 224 P C -0.657 176.657 177.300 0.023 0.000 1.208 224 P CA -0.523 62.588 63.100 0.017 0.000 0.777 224 P CB 0.239 31.946 31.700 0.012 0.000 0.875 225 V N 3.671 123.597 119.914 0.020 0.000 2.763 225 V HA 0.033 4.154 4.120 0.001 0.000 0.306 225 V C 1.088 177.185 176.094 0.005 0.000 1.059 225 V CA 0.668 62.976 62.300 0.014 0.000 1.138 225 V CB -0.216 31.612 31.823 0.007 0.000 0.940 225 V HN 0.512 nan 8.190 nan 0.000 0.489 226 R N 2.720 123.213 120.500 -0.010 0.000 2.960 226 R HA 0.492 4.833 4.340 0.001 0.000 0.249 226 R C -0.730 175.450 176.300 -0.199 0.000 1.192 226 R CA -1.052 55.025 56.100 -0.039 0.000 1.035 226 R CB 1.187 31.555 30.300 0.113 0.000 1.234 226 R HN 0.611 nan 8.270 nan 0.000 0.493 227 N N 1.551 120.096 118.700 -0.258 0.000 2.442 227 N HA 0.020 4.761 4.740 0.001 0.000 0.274 227 N C 0.280 175.459 175.510 -0.551 0.000 1.002 227 N CA -0.189 52.663 53.050 -0.330 0.000 0.910 227 N CB 1.780 40.188 38.487 -0.132 0.000 1.244 227 N HN 0.646 nan 8.380 nan 0.000 0.492 228 Q N 3.615 122.897 119.800 -0.863 0.000 2.364 228 Q HA 0.074 4.415 4.340 0.001 0.000 0.207 228 Q C 0.699 176.679 176.000 -0.033 0.000 0.970 228 Q CA 1.040 56.395 55.803 -0.748 0.000 0.888 228 Q CB -0.069 28.263 28.738 -0.676 0.000 0.951 228 Q HN 0.637 nan 8.270 nan 0.000 0.469 229 A N 1.311 124.096 122.820 -0.058 0.000 5.953 229 A HA -0.254 4.067 4.320 0.001 0.000 0.267 229 A C 0.624 178.212 177.584 0.007 0.000 2.116 229 A CA 1.098 53.146 52.037 0.018 0.000 0.711 229 A CB -2.008 17.051 19.000 0.099 0.000 1.100 229 A HN 1.080 nan 8.150 nan 0.000 0.364 230 S N -0.750 114.955 115.700 0.009 0.000 3.697 230 S HA 0.463 4.934 4.470 0.001 0.000 0.207 230 S C -0.103 174.500 174.600 0.005 0.000 1.459 230 S CA 0.362 58.560 58.200 -0.003 0.000 1.122 230 S CB -0.701 62.492 63.200 -0.011 0.000 1.311 230 S HN 2.189 nan 8.310 nan 0.000 0.487 231 c N 1.496 120.114 118.600 0.030 0.000 2.608 231 c HA 0.770 5.341 4.570 0.001 0.000 0.325 231 c C 0.897 175.025 174.090 0.062 0.000 1.147 231 c CA -0.371 55.990 56.329 0.054 0.000 1.359 231 c CB 0.533 43.105 42.510 0.103 0.000 1.912 231 c HN 0.766 nan 8.230 nan 0.000 0.466 232 G N 3.792 112.628 108.800 0.059 0.000 3.102 232 G HA2 0.262 4.223 3.960 0.001 0.000 0.264 232 G HA3 0.262 4.223 3.960 0.001 0.000 0.264 232 G C 0.784 175.786 174.900 0.169 0.000 0.788 232 G CA 0.345 45.485 45.100 0.068 0.000 2.029 232 G HN 0.851 nan 8.290 nan 0.000 0.608 233 S N -0.268 115.505 115.700 0.121 0.000 2.540 233 S HA -0.056 4.415 4.470 0.001 0.000 0.218 233 S C 2.491 177.060 174.600 -0.051 0.000 0.977 233 S CA 0.324 58.554 58.200 0.050 0.000 0.918 233 S CB -0.265 63.101 63.200 0.277 0.000 0.806 233 S HN 0.833 nan 8.310 nan 0.000 0.496 234 C N 1.484 120.800 119.300 0.028 0.000 2.403 234 C HA -0.151 4.310 4.460 0.001 0.000 0.277 234 C C 2.429 177.421 174.990 0.004 0.000 1.248 234 C CA 0.931 59.961 59.018 0.021 0.000 1.762 234 C CB -2.317 25.415 27.740 -0.014 0.000 2.014 234 C HN 0.797 nan 8.230 nan 0.000 0.486 235 Y N 2.458 122.730 120.300 -0.048 0.000 2.207 235 Y HA -0.096 4.455 4.550 0.001 0.000 0.287 235 Y C 2.627 178.499 175.900 -0.047 0.000 1.156 235 Y CA 1.548 59.597 58.100 -0.085 0.000 1.182 235 Y CB -1.409 36.935 38.460 -0.194 0.000 0.979 235 Y HN 0.315 nan 8.280 nan 0.000 0.521 236 S N -0.149 114.987 115.700 -0.940 0.000 2.371 236 S HA -0.091 4.380 4.470 0.001 0.000 0.224 236 S C 1.727 176.056 174.600 -0.452 0.000 1.029 236 S CA 0.950 58.724 58.200 -0.709 0.000 0.978 236 S CB -0.695 61.984 63.200 -0.869 0.000 0.833 236 S HN 0.441 nan 8.310 nan 0.000 0.466 237 F N 2.113 121.849 119.950 -0.357 0.000 2.134 237 F HA 0.013 4.540 4.527 0.001 0.000 0.299 237 F C 2.624 178.329 175.800 -0.158 0.000 1.097 237 F CA 1.026 58.875 58.000 -0.252 0.000 1.264 237 F CB -0.868 37.986 39.000 -0.244 0.000 1.001 237 F HN 0.272 nan 8.300 nan 0.000 0.479 238 A N -0.719 122.127 122.820 0.044 0.000 1.902 238 A HA -0.183 4.138 4.320 0.001 0.000 0.217 238 A C 2.392 179.973 177.584 -0.006 0.000 1.181 238 A CA 2.157 54.216 52.037 0.037 0.000 0.623 238 A CB -1.118 17.918 19.000 0.059 0.000 0.818 238 A HN 0.322 nan 8.150 nan 0.000 0.443 239 S N -0.567 115.109 115.700 -0.040 0.000 2.355 239 S HA -0.133 4.338 4.470 0.001 0.000 0.222 239 S C 2.051 176.596 174.600 -0.092 0.000 1.031 239 S CA 1.685 59.853 58.200 -0.053 0.000 0.993 239 S CB -0.312 62.859 63.200 -0.049 0.000 0.859 239 S HN 0.459 nan 8.310 nan 0.000 0.453 240 M N 1.156 120.665 119.600 -0.152 0.000 2.117 240 M HA 0.013 4.494 4.480 0.001 0.000 0.262 240 M C 2.489 178.711 176.300 -0.129 0.000 1.065 240 M CA 1.436 56.630 55.300 -0.176 0.000 1.114 240 M CB -2.160 30.271 32.600 -0.281 0.000 1.361 240 M HN 0.419 nan 8.290 nan 0.000 0.408 241 G N -0.066 108.681 108.800 -0.089 0.000 2.442 241 G HA2 -0.255 3.706 3.960 0.001 0.000 0.219 241 G HA3 -0.255 3.706 3.960 0.001 0.000 0.219 241 G C 1.679 176.548 174.900 -0.052 0.000 1.141 241 G CA 1.145 46.216 45.100 -0.048 0.000 0.763 241 G HN 0.479 nan 8.290 nan 0.000 0.554 242 M N 0.028 119.597 119.600 -0.052 0.000 2.067 242 M HA 0.064 4.545 4.480 0.001 0.000 0.260 242 M C 2.401 178.649 176.300 -0.087 0.000 1.069 242 M CA 1.436 56.699 55.300 -0.061 0.000 1.117 242 M CB -0.220 32.353 32.600 -0.044 0.000 1.334 242 M HN 0.176 nan 8.290 nan 0.000 0.407 243 L N -0.101 121.068 121.223 -0.090 0.000 2.131 243 L HA -0.169 4.172 4.340 0.001 0.000 0.210 243 L C 2.226 179.021 176.870 -0.124 0.000 1.092 243 L CA 1.369 56.148 54.840 -0.101 0.000 0.759 243 L CB -0.979 41.019 42.059 -0.103 0.000 0.903 243 L HN 0.415 nan 8.230 nan 0.000 0.435 244 E N 0.575 120.698 120.200 -0.128 0.000 2.077 244 E HA -0.193 4.158 4.350 0.001 0.000 0.193 244 E C 2.359 178.911 176.600 -0.080 0.000 0.989 244 E CA 1.245 57.572 56.400 -0.121 0.000 0.800 244 E CB -0.175 29.463 29.700 -0.103 0.000 0.746 244 E HN 0.497 nan 8.360 nan 0.000 0.452 245 A N 1.202 123.975 122.820 -0.078 0.000 1.929 245 A HA -0.127 4.194 4.320 0.001 0.000 0.216 245 A C 2.040 179.535 177.584 -0.147 0.000 1.176 245 A CA 1.063 53.050 52.037 -0.083 0.000 0.628 245 A CB -0.263 18.669 19.000 -0.112 0.000 0.816 245 A HN 0.042 nan 8.150 nan 0.000 0.444 246 R N -0.611 119.793 120.500 -0.160 0.000 2.115 246 R HA 0.033 4.374 4.340 0.001 0.000 0.230 246 R C 1.886 178.134 176.300 -0.087 0.000 1.111 246 R CA 1.298 57.300 56.100 -0.163 0.000 0.976 246 R CB -0.406 29.820 30.300 -0.124 0.000 0.870 246 R HN 0.558 nan 8.270 nan 0.000 0.445 247 I N 0.451 120.986 120.570 -0.059 0.000 2.179 247 I HA -0.292 3.879 4.170 0.001 0.000 0.242 247 I C 2.401 178.534 176.117 0.027 0.000 1.088 247 I CA 1.376 62.667 61.300 -0.015 0.000 1.357 247 I CB -0.191 37.778 38.000 -0.051 0.000 1.051 247 I HN 0.130 nan 8.210 nan 0.000 0.409 248 R N 0.604 121.128 120.500 0.041 0.000 2.083 248 R HA -0.174 4.167 4.340 0.001 0.000 0.237 248 R C 2.313 178.767 176.300 0.257 0.000 1.137 248 R CA 1.606 57.797 56.100 0.152 0.000 0.951 248 R CB -0.473 29.944 30.300 0.194 0.000 0.851 248 R HN 0.346 nan 8.270 nan 0.000 0.434 249 I N 0.786 121.404 120.570 0.080 0.000 2.179 249 I HA -0.292 3.879 4.170 0.001 0.000 0.242 249 I C 2.239 178.355 176.117 -0.002 0.000 1.088 249 I CA 1.295 62.515 61.300 -0.134 0.000 1.357 249 I CB -0.246 37.467 38.000 -0.478 0.000 1.051 249 I HN 0.134 nan 8.210 nan 0.000 0.409 250 L N 0.145 121.373 121.223 0.009 0.000 2.131 250 L HA -0.173 4.168 4.340 0.001 0.000 0.210 250 L C 2.306 179.224 176.870 0.081 0.000 1.092 250 L CA 1.822 56.688 54.840 0.044 0.000 0.759 250 L CB -0.673 41.412 42.059 0.043 0.000 0.903 250 L HN 0.440 nan 8.230 nan 0.000 0.435 251 T N -5.007 109.609 114.554 0.102 0.000 3.092 251 T HA 0.110 4.461 4.350 0.001 0.000 0.258 251 T C 0.825 175.609 174.700 0.140 0.000 1.031 251 T CA -0.005 62.159 62.100 0.106 0.000 0.925 251 T CB -0.150 68.771 68.868 0.089 0.000 1.036 251 T HN 0.268 nan 8.240 nan 0.000 0.544 252 N N 2.705 121.535 118.700 0.216 0.000 2.725 252 N HA -0.244 4.496 4.740 0.001 0.000 0.251 252 N C -0.113 175.522 175.510 0.209 0.000 1.031 252 N CA 0.921 54.152 53.050 0.302 0.000 0.720 252 N CB -2.081 36.532 38.487 0.210 0.000 0.930 252 N HN 0.539 nan 8.380 nan 0.000 0.543 253 N N -2.188 116.631 118.700 0.200 0.000 2.828 253 N HA -0.188 4.553 4.740 0.001 0.000 0.248 253 N C 0.546 176.084 175.510 0.046 0.000 1.044 253 N CA 1.160 54.255 53.050 0.074 0.000 0.851 253 N CB -1.475 36.976 38.487 -0.059 0.000 1.136 253 N HN 0.476 nan 8.380 nan 0.000 0.572 254 S N -0.297 115.441 115.700 0.064 0.000 2.406 254 S HA -0.002 4.468 4.470 0.001 0.000 0.228 254 S C 0.612 175.233 174.600 0.036 0.000 1.020 254 S CA 0.904 59.130 58.200 0.043 0.000 0.965 254 S CB 0.210 63.440 63.200 0.049 0.000 0.798 254 S HN 0.379 nan 8.310 nan 0.000 0.488 255 Q N 0.418 120.246 119.800 0.046 0.000 2.340 255 Q HA 0.397 4.738 4.340 0.001 0.000 0.268 255 Q C -0.741 175.274 176.000 0.025 0.000 1.031 255 Q CA -0.336 55.489 55.803 0.038 0.000 0.804 255 Q CB 1.911 30.684 28.738 0.057 0.000 1.286 255 Q HN 0.242 nan 8.270 nan 0.000 0.448 256 T N -1.879 112.680 114.554 0.008 0.000 3.741 256 T HA 0.308 4.658 4.350 0.001 0.000 0.242 256 T C -2.314 172.371 174.700 -0.025 0.000 1.042 256 T CA -1.252 60.844 62.100 -0.007 0.000 1.278 256 T CB -0.064 68.802 68.868 -0.004 0.000 0.994 256 T HN 0.322 nan 8.240 nan 0.000 0.594 257 P HA 0.387 nan 4.420 nan 0.000 0.272 257 P C -0.513 176.726 177.300 -0.100 0.000 1.223 257 P CA -0.534 62.522 63.100 -0.073 0.000 0.784 257 P CB 0.961 32.565 31.700 -0.159 0.000 0.923 258 I N 2.788 123.318 120.570 -0.068 0.000 2.354 258 I HA 0.319 4.490 4.170 0.001 0.000 0.292 258 I C 0.660 176.723 176.117 -0.090 0.000 0.989 258 I CA -0.816 60.437 61.300 -0.078 0.000 1.188 258 I CB 0.793 38.768 38.000 -0.042 0.000 1.342 258 I HN 0.267 nan 8.210 nan 0.000 0.457 259 L N 3.876 125.014 121.223 -0.140 0.000 2.360 259 L HA 0.385 4.725 4.340 0.001 0.000 0.271 259 L C 0.751 177.527 176.870 -0.158 0.000 1.057 259 L CA -0.561 54.196 54.840 -0.138 0.000 0.803 259 L CB 1.548 43.496 42.059 -0.185 0.000 1.207 259 L HN 0.570 nan 8.230 nan 0.000 0.445 260 S N 2.444 118.074 115.700 -0.117 0.000 2.400 260 S HA 0.286 4.757 4.470 0.001 0.000 0.295 260 S C -1.520 172.922 174.600 -0.263 0.000 1.113 260 S CA -1.466 56.646 58.200 -0.147 0.000 1.064 260 S CB 0.695 63.872 63.200 -0.038 0.000 0.990 260 S HN 0.377 nan 8.310 nan 0.000 0.502 261 P HA -0.077 nan 4.420 nan 0.000 0.223 261 P C 1.196 178.276 177.300 -0.367 0.000 1.151 261 P CA 0.640 63.399 63.100 -0.569 0.000 0.787 261 P CB 0.253 31.212 31.700 -1.236 0.000 0.788 262 Q N 0.700 120.331 119.800 -0.281 0.000 2.123 262 Q HA -0.155 4.186 4.340 0.001 0.000 0.199 262 Q C 2.329 177.877 176.000 -0.754 0.000 0.966 262 Q CA 1.361 56.913 55.803 -0.419 0.000 0.845 262 Q CB -0.951 27.484 28.738 -0.506 0.000 0.907 262 Q HN 0.079 nan 8.270 nan 0.000 0.439 263 E N -0.391 119.383 120.200 -0.711 0.000 2.085 263 E HA -0.147 4.204 4.350 0.001 0.000 0.194 263 E C 1.824 178.289 176.600 -0.225 0.000 0.994 263 E CA 1.446 57.600 56.400 -0.409 0.000 0.801 263 E CB -0.077 29.636 29.700 0.022 0.000 0.743 263 E HN 0.305 nan 8.360 nan 0.000 0.453 264 V N 0.592 120.361 119.914 -0.243 0.000 2.295 264 V HA -0.235 3.885 4.120 0.001 0.000 0.246 264 V C 2.731 178.674 176.094 -0.251 0.000 1.049 264 V CA 1.496 63.616 62.300 -0.300 0.000 1.024 264 V CB -0.493 31.166 31.823 -0.274 0.000 0.648 264 V HN 0.112 nan 8.190 nan 0.000 0.447 265 V N -0.142 119.641 119.914 -0.219 0.000 2.287 265 V HA -0.256 3.865 4.120 0.001 0.000 0.248 265 V C 2.514 178.537 176.094 -0.118 0.000 1.053 265 V CA 2.566 64.795 62.300 -0.120 0.000 1.027 265 V CB -0.551 31.209 31.823 -0.103 0.000 0.646 265 V HN 0.561 nan 8.190 nan 0.000 0.447 266 S N -2.043 113.555 115.700 -0.169 0.000 2.425 266 S HA -0.101 4.370 4.470 0.001 0.000 0.225 266 S C 1.721 176.305 174.600 -0.027 0.000 1.024 266 S CA 1.363 59.527 58.200 -0.060 0.000 0.951 266 S CB -0.071 63.152 63.200 0.039 0.000 0.796 266 S HN 0.677 nan 8.310 nan 0.000 0.498 267 c N -0.028 118.528 118.600 -0.073 0.000 2.800 267 c HA 0.369 4.940 4.570 0.001 0.000 0.379 267 c C 1.329 175.286 174.090 -0.222 0.000 1.304 267 c CA -0.862 55.423 56.329 -0.073 0.000 1.960 267 c CB -0.511 42.020 42.510 0.035 0.000 2.599 267 c HN 0.424 nan 8.230 nan 0.000 0.578 268 S N 1.418 116.869 115.700 -0.414 0.000 2.488 268 S HA 0.083 4.554 4.470 0.001 0.000 0.278 268 S C 0.776 175.146 174.600 -0.383 0.000 1.259 268 S CA 0.006 57.770 58.200 -0.727 0.000 1.061 268 S CB 0.373 62.870 63.200 -1.171 0.000 0.910 268 S HN 0.578 nan 8.310 nan 0.000 0.491 269 Q N 3.628 123.209 119.800 -0.365 0.000 2.444 269 Q HA 0.062 4.402 4.340 0.001 0.000 0.206 269 Q C -0.023 176.023 176.000 0.076 0.000 0.948 269 Q CA 0.599 56.312 55.803 -0.150 0.000 0.946 269 Q CB 0.116 28.782 28.738 -0.120 0.000 1.027 269 Q HN 0.802 nan 8.270 nan 0.000 0.513 270 Y N -0.370 119.891 120.300 -0.065 0.000 2.468 270 Y HA 0.493 5.043 4.550 0.001 0.000 0.268 270 Y C 0.644 176.515 175.900 -0.049 0.000 1.177 270 Y CA -0.818 57.282 58.100 -0.000 0.000 1.265 270 Y CB 0.035 38.547 38.460 0.086 0.000 1.103 270 Y HN 0.055 nan 8.280 nan 0.000 0.522 271 A N -0.520 122.315 122.820 0.025 0.000 2.533 271 A HA 0.712 5.032 4.320 0.001 0.000 0.293 271 A C -0.706 176.829 177.584 -0.083 0.000 1.228 271 A CA -0.701 51.284 52.037 -0.088 0.000 0.689 271 A CB 0.910 19.799 19.000 -0.184 0.000 1.303 271 A HN -0.001 nan 8.150 nan 0.000 0.444 272 Q N 0.268 119.991 119.800 -0.129 0.000 2.263 272 Q HA 0.466 4.807 4.340 0.001 0.000 0.337 272 Q C 0.812 176.804 176.000 -0.015 0.000 0.906 272 Q CA 0.693 56.458 55.803 -0.063 0.000 1.124 272 Q CB 0.702 29.400 28.738 -0.066 0.000 1.255 272 Q HN 1.846 nan 8.270 nan 0.000 0.435 273 G N 0.262 109.087 108.800 0.042 0.000 2.622 273 G HA2 -0.410 3.551 3.960 0.001 0.000 0.307 273 G HA3 -0.410 3.551 3.960 0.001 0.000 0.307 273 G C 1.035 176.026 174.900 0.152 0.000 1.226 273 G CA 0.303 45.453 45.100 0.082 0.000 0.997 273 G HN 0.479 nan 8.290 nan 0.000 0.551 274 c N 1.008 119.656 118.600 0.080 0.000 2.522 274 c HA 0.318 4.889 4.570 0.001 0.000 0.271 274 c C 2.098 176.229 174.090 0.067 0.000 1.425 274 c CA 1.198 57.579 56.329 0.086 0.000 1.751 274 c CB -1.073 41.458 42.510 0.035 0.000 1.775 274 c HN 0.599 nan 8.230 nan 0.000 0.557 275 E N 0.660 120.882 120.200 0.036 0.000 2.437 275 E HA 0.393 4.743 4.350 0.001 0.000 0.189 275 E C 1.058 177.626 176.600 -0.054 0.000 1.054 275 E CA 0.575 56.972 56.400 -0.006 0.000 0.874 275 E CB -0.181 29.509 29.700 -0.017 0.000 1.011 275 E HN 0.580 nan 8.360 nan 0.000 0.474 276 G N -1.538 107.230 108.800 -0.054 0.000 2.525 276 G HA2 0.338 4.299 3.960 0.001 0.000 0.685 276 G HA3 0.338 4.299 3.960 0.001 0.000 0.685 276 G C 0.063 174.420 174.900 -0.906 0.000 1.290 276 G CA -0.528 44.397 45.100 -0.292 0.000 0.915 276 G HN 0.640 nan 8.290 nan 0.000 0.548 277 G N -2.063 105.941 108.800 -1.326 0.000 2.321 277 G HA2 0.678 4.638 3.960 0.001 0.000 0.296 277 G HA3 0.678 4.638 3.960 0.001 0.000 0.296 277 G C -1.891 172.269 174.900 -1.233 0.000 1.287 277 G CA -0.228 44.034 45.100 -1.397 0.000 0.846 277 G HN 1.349 nan 8.290 nan 0.000 0.508 278 F N -0.099 119.695 119.950 -0.259 0.000 2.561 278 F HA 0.518 5.046 4.527 0.001 0.000 0.313 278 F C -1.746 174.123 175.800 0.116 0.000 1.126 278 F CA -1.674 56.326 58.000 -0.001 0.000 0.918 278 F CB 2.910 41.909 39.000 -0.001 0.000 1.199 278 F HN 0.217 nan 8.300 nan 0.000 0.444 279 P HA -0.228 nan 4.420 nan 0.000 0.217 279 P C 1.618 178.990 177.300 0.120 0.000 1.148 279 P CA 1.335 64.538 63.100 0.172 0.000 0.828 279 P CB 0.001 31.789 31.700 0.148 0.000 0.783 280 Y N 0.237 120.544 120.300 0.011 0.000 2.165 280 Y HA -0.188 4.363 4.550 0.001 0.000 0.286 280 Y C 1.925 177.740 175.900 -0.141 0.000 1.155 280 Y CA 1.551 59.555 58.100 -0.159 0.000 1.164 280 Y CB -0.847 37.405 38.460 -0.347 0.000 0.978 280 Y HN -0.170 nan 8.280 nan 0.000 0.513 281 L N -0.744 120.580 121.223 0.168 0.000 2.395 281 L HA -0.136 4.205 4.340 0.001 0.000 0.218 281 L C 1.480 178.427 176.870 0.128 0.000 1.130 281 L CA 0.119 55.022 54.840 0.104 0.000 0.826 281 L CB -0.141 42.026 42.059 0.180 0.000 0.941 281 L HN 0.315 nan 8.230 nan 0.000 0.451 282 I N -0.741 119.892 120.570 0.105 0.000 3.341 282 I HA 0.070 4.241 4.170 0.001 0.000 0.243 282 I C 2.632 178.782 176.117 0.054 0.000 1.094 282 I CA 1.097 62.483 61.300 0.144 0.000 1.507 282 I CB -1.452 36.641 38.000 0.155 0.000 1.441 282 I HN -0.006 nan 8.210 nan 0.000 0.465 283 A N 1.039 123.851 122.820 -0.014 0.000 1.940 283 A HA -0.063 4.258 4.320 0.001 0.000 0.219 283 A C 2.189 179.682 177.584 -0.152 0.000 1.176 283 A CA 2.082 54.081 52.037 -0.064 0.000 0.631 283 A CB -1.229 17.735 19.000 -0.059 0.000 0.814 283 A HN 0.479 nan 8.150 nan 0.000 0.446 284 G N -0.859 107.735 108.800 -0.343 0.000 2.648 284 G HA2 -0.056 3.905 3.960 0.001 0.000 0.217 284 G HA3 -0.056 3.905 3.960 0.001 0.000 0.217 284 G C 1.550 175.827 174.900 -1.037 0.000 1.386 284 G CA 0.720 45.304 45.100 -0.859 0.000 0.920 284 G HN 0.439 nan 8.290 nan 0.000 0.540 285 K N -1.055 118.697 120.400 -1.080 0.000 2.025 285 K HA -0.093 4.227 4.320 0.001 0.000 0.207 285 K C 2.270 178.933 176.600 0.104 0.000 1.049 285 K CA 1.161 57.117 56.287 -0.551 0.000 0.933 285 K CB -0.379 31.922 32.500 -0.332 0.000 0.714 285 K HN 0.310 nan 8.250 nan 0.000 0.438 286 Y N 0.939 121.356 120.300 0.194 0.000 2.181 286 Y HA -0.177 4.374 4.550 0.001 0.000 0.288 286 Y C 2.001 177.988 175.900 0.144 0.000 1.146 286 Y CA 1.481 59.765 58.100 0.306 0.000 1.164 286 Y CB -0.477 38.102 38.460 0.198 0.000 0.982 286 Y HN 0.168 nan 8.280 nan 0.000 0.515 287 A N -0.078 122.780 122.820 0.063 0.000 1.940 287 A HA -0.301 4.020 4.320 0.001 0.000 0.219 287 A C 2.239 179.822 177.584 -0.003 0.000 1.176 287 A CA 2.049 54.055 52.037 -0.052 0.000 0.631 287 A CB -0.909 18.077 19.000 -0.023 0.000 0.814 287 A HN 0.667 nan 8.150 nan 0.000 0.446 288 Q N -0.859 118.971 119.800 0.050 0.000 2.083 288 Q HA -0.182 4.159 4.340 0.001 0.000 0.198 288 Q C 1.175 177.260 176.000 0.141 0.000 0.969 288 Q CA 1.720 57.615 55.803 0.154 0.000 0.838 288 Q CB -0.043 28.800 28.738 0.175 0.000 0.900 288 Q HN 0.597 nan 8.270 nan 0.000 0.436 289 D N -0.930 119.483 120.400 0.022 0.000 2.149 289 D HA -0.040 4.601 4.640 0.001 0.000 0.206 289 D C 1.007 177.001 176.300 -0.511 0.000 0.967 289 D CA 1.078 54.940 54.000 -0.230 0.000 0.848 289 D CB 0.098 40.776 40.800 -0.204 0.000 0.998 289 D HN 0.287 nan 8.370 nan 0.000 0.474 290 F N -0.356 119.453 119.950 -0.234 0.000 2.740 290 F HA 0.372 4.899 4.527 0.001 0.000 0.304 290 F C 1.381 176.893 175.800 -0.481 0.000 1.098 290 F CA 0.318 58.090 58.000 -0.381 0.000 1.258 290 F CB 0.633 39.139 39.000 -0.823 0.000 1.061 290 F HN -0.024 nan 8.300 nan 0.000 0.598 291 G N 1.572 110.053 108.800 -0.533 0.000 2.814 291 G HA2 -0.178 3.783 3.960 0.001 0.000 0.677 291 G HA3 -0.178 3.783 3.960 0.001 0.000 0.677 291 G C -1.165 173.464 174.900 -0.453 0.000 1.429 291 G CA -0.853 43.682 45.100 -0.941 0.000 0.868 291 G HN 0.156 nan 8.290 nan 0.000 0.553 292 L N -0.123 120.919 121.223 -0.301 0.000 2.386 292 L HA 0.751 5.092 4.340 0.001 0.000 0.271 292 L C 0.936 177.838 176.870 0.052 0.000 0.993 292 L CA -1.307 53.502 54.840 -0.051 0.000 0.819 292 L CB 1.880 43.931 42.059 -0.012 0.000 1.294 292 L HN 0.979 nan 8.230 nan 0.000 0.414 293 V N -1.086 118.878 119.914 0.084 0.000 3.211 293 V HA 0.535 4.656 4.120 0.001 0.000 0.319 293 V C -0.020 176.173 176.094 0.165 0.000 1.096 293 V CA -0.779 61.611 62.300 0.150 0.000 1.029 293 V CB 1.533 33.434 31.823 0.130 0.000 1.137 293 V HN 0.780 nan 8.190 nan 0.000 0.453 294 E N 0.012 120.333 120.200 0.202 0.000 2.349 294 E HA 0.163 4.514 4.350 0.001 0.000 0.262 294 E C 0.718 177.374 176.600 0.093 0.000 1.088 294 E CA -0.021 56.464 56.400 0.142 0.000 0.899 294 E CB 1.336 31.143 29.700 0.179 0.000 1.044 294 E HN 0.903 nan 8.360 nan 0.000 0.420 295 E N 2.036 122.263 120.200 0.046 0.000 2.086 295 E HA -0.274 4.077 4.350 0.001 0.000 0.200 295 E C 1.669 178.324 176.600 0.091 0.000 1.012 295 E CA 2.155 58.582 56.400 0.045 0.000 0.812 295 E CB -0.228 29.482 29.700 0.017 0.000 0.743 295 E HN 0.593 nan 8.360 nan 0.000 0.453 296 A N -0.121 122.749 122.820 0.082 0.000 2.019 296 A HA -0.184 4.137 4.320 0.001 0.000 0.219 296 A C 2.588 180.228 177.584 0.094 0.000 1.164 296 A CA 1.420 53.506 52.037 0.081 0.000 0.644 296 A CB -1.205 17.832 19.000 0.063 0.000 0.805 296 A HN 0.569 nan 8.150 nan 0.000 0.449 297 c N -2.425 116.243 118.600 0.114 0.000 2.450 297 c HA 0.209 4.779 4.570 0.001 0.000 0.279 297 c C 0.456 174.644 174.090 0.163 0.000 1.335 297 c CA 0.766 57.162 56.329 0.113 0.000 1.749 297 c CB -0.802 41.782 42.510 0.123 0.000 1.963 297 c HN 0.534 nan 8.230 nan 0.000 0.501 298 F N 1.873 121.838 119.950 0.025 0.000 3.282 298 F HA 0.448 4.976 4.527 0.001 0.000 0.398 298 F C -2.884 172.934 175.800 0.030 0.000 1.205 298 F CA -3.172 54.839 58.000 0.018 0.000 1.273 298 F CB 0.193 39.200 39.000 0.011 0.000 2.153 298 F HN -0.015 nan 8.300 nan 0.000 0.680 299 P HA 0.038 nan 4.420 nan 0.000 0.269 299 P C -0.943 176.467 177.300 0.184 0.000 1.215 299 P CA 0.203 63.424 63.100 0.200 0.000 0.780 299 P CB 0.443 32.232 31.700 0.150 0.000 0.898 300 Y N 1.949 122.256 120.300 0.013 0.000 2.465 300 Y HA 0.152 4.703 4.550 0.002 0.000 0.331 300 Y C 1.426 177.342 175.900 0.026 0.000 1.102 300 Y CA 0.904 58.995 58.100 -0.015 0.000 1.358 300 Y CB 0.304 38.784 38.460 0.033 0.000 1.213 300 Y HN 0.425 nan 8.280 nan 0.000 0.525 301 T N 0.488 114.704 114.554 -0.564 0.000 2.975 301 T HA 0.250 4.601 4.350 0.001 0.000 0.257 301 T C 1.169 175.444 174.700 -0.709 0.000 1.003 301 T CA 0.190 62.008 62.100 -0.471 0.000 0.932 301 T CB -0.193 68.545 68.868 -0.217 0.000 1.087 301 T HN 1.258 nan 8.240 nan 0.000 0.512 302 G N 2.165 110.176 108.800 -1.316 0.000 2.246 302 G HA2 -0.147 3.814 3.960 0.001 0.000 0.273 302 G HA3 -0.147 3.814 3.960 0.001 0.000 0.273 302 G C 0.097 174.828 174.900 -0.282 0.000 1.055 302 G CA 0.527 45.185 45.100 -0.736 0.000 0.851 302 G HN 1.299 nan 8.290 nan 0.000 0.500 303 T N -3.472 110.935 114.554 -0.243 0.000 2.883 303 T HA 0.590 4.940 4.350 0.001 0.000 0.296 303 T C -0.719 173.930 174.700 -0.085 0.000 1.117 303 T CA -0.675 61.353 62.100 -0.119 0.000 1.006 303 T CB 2.269 71.080 68.868 -0.095 0.000 1.191 303 T HN -0.105 nan 8.240 nan 0.000 0.508 304 D N 2.600 122.973 120.400 -0.045 0.000 2.713 304 D HA 0.254 4.895 4.640 0.001 0.000 0.229 304 D C 0.614 176.907 176.300 -0.011 0.000 1.136 304 D CA 0.046 54.030 54.000 -0.027 0.000 1.010 304 D CB 0.014 40.804 40.800 -0.016 0.000 1.084 304 D HN 0.655 nan 8.370 nan 0.000 0.495 305 S N 0.315 116.015 115.700 0.000 0.000 2.652 305 S HA 0.578 5.049 4.470 0.001 0.000 0.270 305 S C -2.491 172.156 174.600 0.079 0.000 1.243 305 S CA -1.375 56.850 58.200 0.041 0.000 0.999 305 S CB 1.541 64.786 63.200 0.075 0.000 0.973 305 S HN -0.061 nan 8.310 nan 0.000 0.544 306 P HA 0.127 nan 4.420 nan 0.000 0.269 306 P C -0.405 176.974 177.300 0.132 0.000 1.209 306 P CA -0.558 62.579 63.100 0.062 0.000 0.776 306 P CB 0.194 31.906 31.700 0.021 0.000 0.876 307 c N 4.853 123.517 118.600 0.107 0.000 2.551 307 c HA 0.210 4.781 4.570 0.001 0.000 0.378 307 c C 0.072 174.158 174.090 -0.007 0.000 1.101 307 c CA 0.267 56.687 56.329 0.152 0.000 1.360 307 c CB -2.773 39.792 42.510 0.092 0.000 1.895 307 c HN 0.369 nan 8.230 nan 0.000 0.540 308 K N 6.263 126.544 120.400 -0.198 0.000 2.513 308 K HA 0.707 5.028 4.320 0.001 0.000 0.251 308 K C -0.313 175.870 176.600 -0.694 0.000 0.939 308 K CA -0.344 55.756 56.287 -0.313 0.000 0.793 308 K CB 1.747 34.124 32.500 -0.206 0.000 1.241 308 K HN 0.803 nan 8.250 nan 0.000 0.431 309 M N -0.889 118.424 119.600 -0.478 0.000 3.385 309 M HA 0.493 4.974 4.480 0.001 0.000 0.286 309 M C -1.317 174.850 176.300 -0.222 0.000 1.381 309 M CA -1.125 53.870 55.300 -0.508 0.000 0.813 309 M CB 1.195 33.507 32.600 -0.481 0.000 1.731 309 M HN 0.165 nan 8.290 nan 0.000 0.460 310 K N 1.161 121.477 120.400 -0.139 0.000 2.230 310 K HA 0.230 4.551 4.320 0.001 0.000 0.253 310 K C -0.469 176.107 176.600 -0.040 0.000 1.008 310 K CA -0.057 56.191 56.287 -0.064 0.000 0.910 310 K CB 0.429 32.915 32.500 -0.023 0.000 0.994 310 K HN 0.484 nan 8.250 nan 0.000 0.495 311 E N 1.262 121.448 120.200 -0.024 0.000 2.319 311 E HA -0.010 4.341 4.350 0.001 0.000 0.268 311 E C -0.824 175.779 176.600 0.006 0.000 1.050 311 E CA -0.342 56.051 56.400 -0.012 0.000 0.878 311 E CB 0.613 30.306 29.700 -0.012 0.000 1.066 311 E HN 0.458 nan 8.360 nan 0.000 0.406 312 D N 0.412 120.817 120.400 0.010 0.000 2.708 312 D HA -0.175 4.465 4.640 0.001 0.000 0.236 312 D C -0.790 175.536 176.300 0.044 0.000 1.146 312 D CA 0.547 54.561 54.000 0.023 0.000 0.662 312 D CB -1.930 38.885 40.800 0.025 0.000 1.059 312 D HN 0.267 nan 8.370 nan 0.000 0.428 313 c N 0.569 119.194 118.600 0.042 0.000 2.601 313 c HA 0.365 4.936 4.570 0.001 0.000 0.409 313 c C 1.193 175.328 174.090 0.075 0.000 1.293 313 c CA -0.948 55.426 56.329 0.076 0.000 2.101 313 c CB -0.409 42.145 42.510 0.072 0.000 2.639 313 c HN 0.344 nan 8.230 nan 0.000 0.592 314 F N 3.846 123.778 119.950 -0.031 0.000 2.529 314 F HA 0.265 4.793 4.527 0.002 0.000 0.365 314 F C 0.884 176.609 175.800 -0.125 0.000 1.102 314 F CA 0.452 58.393 58.000 -0.098 0.000 1.271 314 F CB 0.386 39.287 39.000 -0.166 0.000 1.120 314 F HN 0.534 nan 8.300 nan 0.000 0.579 315 R N 5.808 125.806 120.500 -0.837 0.000 2.393 315 R HA 0.294 4.635 4.340 0.001 0.000 0.310 315 R C -1.625 174.161 176.300 -0.855 0.000 0.968 315 R CA -0.854 54.862 56.100 -0.640 0.000 0.867 315 R CB 1.299 31.272 30.300 -0.544 0.000 1.124 315 R HN 0.575 nan 8.270 nan 0.000 0.450 316 Y N 1.797 121.871 120.300 -0.377 0.000 2.323 316 Y HA 0.293 4.844 4.550 0.002 0.000 0.331 316 Y C -0.163 175.503 175.900 -0.391 0.000 1.092 316 Y CA -0.273 57.729 58.100 -0.162 0.000 1.150 316 Y CB 0.901 39.375 38.460 0.024 0.000 1.200 316 Y HN 0.423 nan 8.280 nan 0.000 0.472 317 Y N -0.290 120.073 120.300 0.105 0.000 2.549 317 Y HA 0.546 5.096 4.550 0.001 0.000 0.339 317 Y C -0.049 175.884 175.900 0.055 0.000 1.053 317 Y CA -1.038 57.079 58.100 0.028 0.000 1.105 317 Y CB 1.986 40.424 38.460 -0.036 0.000 1.258 317 Y HN 0.388 nan 8.280 nan 0.000 0.478 318 S N 0.186 115.999 115.700 0.188 0.000 2.451 318 S HA 0.183 4.654 4.470 0.001 0.000 0.301 318 S C 0.532 175.223 174.600 0.152 0.000 1.116 318 S CA -0.623 57.659 58.200 0.136 0.000 1.093 318 S CB 1.233 64.485 63.200 0.087 0.000 1.017 318 S HN 0.764 nan 8.310 nan 0.000 0.482 319 S N 1.310 117.077 115.700 0.112 0.000 2.501 319 S HA 0.188 4.658 4.470 0.001 0.000 0.220 319 S C 0.417 175.055 174.600 0.064 0.000 0.997 319 S CA 0.032 58.279 58.200 0.078 0.000 0.919 319 S CB 0.112 63.341 63.200 0.049 0.000 0.778 319 S HN 0.710 nan 8.310 nan 0.000 0.523 320 E N -0.281 119.969 120.200 0.085 0.000 2.390 320 E HA 0.448 4.799 4.350 0.001 0.000 0.280 320 E C -2.139 174.522 176.600 0.103 0.000 0.992 320 E CA -0.789 55.625 56.400 0.024 0.000 0.790 320 E CB 2.143 31.840 29.700 -0.005 0.000 1.248 320 E HN 0.409 nan 8.360 nan 0.000 0.447 321 Y N 0.122 120.381 120.300 -0.068 0.000 2.558 321 Y HA 0.672 5.222 4.550 0.001 0.000 0.333 321 Y C -0.980 174.864 175.900 -0.093 0.000 1.125 321 Y CA -0.938 57.048 58.100 -0.190 0.000 1.039 321 Y CB 1.098 39.358 38.460 -0.333 0.000 1.331 321 Y HN 0.538 nan 8.280 nan 0.000 0.456 322 H N -0.219 118.861 119.070 0.018 0.000 3.068 322 H HA 0.341 4.898 4.556 0.001 0.000 0.342 322 H C -2.030 173.411 175.328 0.189 0.000 1.284 322 H CA -1.113 55.008 56.048 0.121 0.000 1.181 322 H CB 1.080 30.890 29.762 0.079 0.000 1.898 322 H HN 0.761 nan 8.280 nan 0.000 0.540 323 Y N 1.306 121.898 120.300 0.487 0.000 2.526 323 Y HA 0.086 4.637 4.550 0.001 0.000 0.330 323 Y C 1.373 177.468 175.900 0.326 0.000 1.156 323 Y CA 0.194 58.493 58.100 0.332 0.000 1.419 323 Y CB 0.598 39.218 38.460 0.267 0.000 1.250 323 Y HN 0.482 nan 8.280 nan 0.000 0.540 324 V N 4.246 124.396 119.914 0.393 0.000 2.617 324 V HA 0.367 4.488 4.120 0.001 0.000 0.304 324 V C 0.933 177.101 176.094 0.123 0.000 1.040 324 V CA 0.874 63.349 62.300 0.292 0.000 1.149 324 V CB 0.163 32.109 31.823 0.205 0.000 0.914 324 V HN 1.134 nan 8.190 nan 0.000 0.487 325 G N 3.253 112.080 108.800 0.045 0.000 2.176 325 G HA2 0.079 4.040 3.960 0.001 0.000 0.232 325 G HA3 0.079 4.040 3.960 0.001 0.000 0.232 325 G C 1.588 176.320 174.900 -0.281 0.000 0.986 325 G CA 0.678 45.694 45.100 -0.140 0.000 0.643 325 G HN 2.554 nan 8.290 nan 0.000 0.522 326 G N -1.403 107.350 108.800 -0.079 0.000 2.279 326 G HA2 0.202 4.163 3.960 0.001 0.000 0.223 326 G HA3 0.202 4.163 3.960 0.001 0.000 0.223 326 G C 0.400 175.462 174.900 0.269 0.000 1.015 326 G CA 0.882 46.009 45.100 0.045 0.000 0.621 326 G HN 2.273 nan 8.290 nan 0.000 0.506 327 F N -2.710 117.364 119.950 0.206 0.000 2.741 327 F HA 0.661 5.189 4.527 0.002 0.000 0.311 327 F C -0.327 175.508 175.800 0.059 0.000 1.149 327 F CA -2.438 55.688 58.000 0.210 0.000 0.930 327 F CB 0.516 39.578 39.000 0.105 0.000 1.312 327 F HN 0.212 nan 8.300 nan 0.000 0.450 328 Y N 1.941 122.182 120.300 -0.097 0.000 2.729 328 Y HA 0.374 4.925 4.550 0.001 0.000 0.331 328 Y C 1.125 176.965 175.900 -0.099 0.000 1.208 328 Y CA 1.957 59.765 58.100 -0.487 0.000 1.521 328 Y CB 0.427 38.430 38.460 -0.761 0.000 1.233 328 Y HN 1.201 nan 8.280 nan 0.000 0.539 329 G N 3.134 111.490 108.800 -0.740 0.000 2.231 329 G HA2 -0.255 3.706 3.960 0.001 0.000 0.206 329 G HA3 -0.255 3.706 3.960 0.001 0.000 0.206 329 G C 0.968 175.660 174.900 -0.347 0.000 0.996 329 G CA 0.021 44.829 45.100 -0.486 0.000 0.645 329 G HN 1.180 nan 8.290 nan 0.000 0.498 330 G N -0.353 108.141 108.800 -0.511 0.000 3.042 330 G HA2 0.318 4.279 3.960 0.001 0.000 0.212 330 G HA3 0.318 4.279 3.960 0.001 0.000 0.212 330 G C 0.936 175.671 174.900 -0.274 0.000 1.166 330 G CA 0.895 45.677 45.100 -0.531 0.000 0.767 330 G HN 0.931 nan 8.290 nan 0.000 0.546 331 C N 1.644 120.825 119.300 -0.199 0.000 2.652 331 C HA 0.588 5.049 4.460 0.001 0.000 0.412 331 C C 0.399 175.351 174.990 -0.063 0.000 1.294 331 C CA -0.271 58.697 59.018 -0.083 0.000 2.127 331 C CB -0.147 27.573 27.740 -0.034 0.000 2.691 331 C HN 0.731 nan 8.230 nan 0.000 0.615 332 N N 1.310 119.996 118.700 -0.024 0.000 3.106 332 N HA 0.211 4.952 4.740 0.001 0.000 0.253 332 N C 0.073 175.587 175.510 0.007 0.000 1.506 332 N CA -0.588 52.455 53.050 -0.012 0.000 0.876 332 N CB 0.411 38.886 38.487 -0.020 0.000 1.452 332 N HN 0.633 nan 8.380 nan 0.000 0.542 333 E N -0.272 119.933 120.200 0.008 0.000 2.046 333 E HA -0.116 4.234 4.350 0.001 0.000 0.190 333 E C 1.572 178.177 176.600 0.008 0.000 0.982 333 E CA 1.331 57.739 56.400 0.014 0.000 0.800 333 E CB -0.329 29.379 29.700 0.013 0.000 0.756 333 E HN 0.622 nan 8.360 nan 0.000 0.449 334 A N 1.662 124.484 122.820 0.003 0.000 1.892 334 A HA -0.187 4.134 4.320 0.001 0.000 0.218 334 A C 2.326 179.911 177.584 0.001 0.000 1.188 334 A CA 1.524 53.560 52.037 -0.003 0.000 0.631 334 A CB -0.848 18.151 19.000 -0.002 0.000 0.822 334 A HN 0.336 nan 8.150 nan 0.000 0.447 335 L N -1.414 119.816 121.223 0.012 0.000 2.141 335 L HA -0.183 4.157 4.340 0.001 0.000 0.209 335 L C 2.813 179.710 176.870 0.046 0.000 1.094 335 L CA 1.262 56.122 54.840 0.032 0.000 0.763 335 L CB -0.460 41.618 42.059 0.032 0.000 0.908 335 L HN 0.436 nan 8.230 nan 0.000 0.437 336 M N -0.536 119.087 119.600 0.038 0.000 2.099 336 M HA -0.192 4.288 4.480 0.001 0.000 0.262 336 M C 2.263 178.573 176.300 0.017 0.000 1.067 336 M CA 1.773 57.102 55.300 0.048 0.000 1.124 336 M CB -0.267 32.363 32.600 0.051 0.000 1.353 336 M HN 0.060 nan 8.290 nan 0.000 0.410 337 K N 0.543 120.935 120.400 -0.015 0.000 2.032 337 K HA -0.120 4.201 4.320 0.001 0.000 0.209 337 K C 1.884 178.383 176.600 -0.167 0.000 1.048 337 K CA 1.268 57.511 56.287 -0.074 0.000 0.927 337 K CB -0.405 32.051 32.500 -0.073 0.000 0.712 337 K HN 0.277 nan 8.250 nan 0.000 0.441 338 L N 0.807 121.950 121.223 -0.134 0.000 1.989 338 L HA -0.235 4.105 4.340 0.001 0.000 0.211 338 L C 2.652 179.425 176.870 -0.163 0.000 1.071 338 L CA 1.378 56.096 54.840 -0.205 0.000 0.749 338 L CB -0.420 41.640 42.059 0.002 0.000 0.890 338 L HN 0.212 nan 8.230 nan 0.000 0.431 339 E N 0.526 120.741 120.200 0.024 0.000 2.085 339 E HA -0.261 4.089 4.350 0.001 0.000 0.194 339 E C 2.005 178.650 176.600 0.075 0.000 0.994 339 E CA 1.343 57.828 56.400 0.142 0.000 0.801 339 E CB -0.307 29.502 29.700 0.182 0.000 0.743 339 E HN 0.248 nan 8.360 nan 0.000 0.453 340 L N 0.068 121.304 121.223 0.022 0.000 1.994 340 L HA -0.104 4.237 4.340 0.001 0.000 0.208 340 L C 2.559 179.459 176.870 0.051 0.000 1.071 340 L CA 2.153 57.055 54.840 0.103 0.000 0.745 340 L CB -0.843 41.279 42.059 0.105 0.000 0.892 340 L HN 0.279 nan 8.230 nan 0.000 0.431 341 V N -1.675 118.000 119.914 -0.400 0.000 2.591 341 V HA -0.189 3.931 4.120 0.001 0.000 0.249 341 V C 2.357 178.195 176.094 -0.427 0.000 1.053 341 V CA 1.569 63.361 62.300 -0.847 0.000 1.068 341 V CB -0.796 30.083 31.823 -1.572 0.000 0.689 341 V HN 0.619 nan 8.190 nan 0.000 0.462 342 H N -0.393 118.506 119.070 -0.285 0.000 2.482 342 H HA 0.182 4.738 4.556 0.001 0.000 0.286 342 H C 1.626 176.649 175.328 -0.509 0.000 1.017 342 H CA 1.909 57.701 56.048 -0.428 0.000 1.322 342 H CB 0.013 29.414 29.762 -0.602 0.000 1.426 342 H HN 0.740 nan 8.280 nan 0.000 0.546 343 H N -1.668 117.496 119.070 0.156 0.000 3.622 343 H HA 0.403 4.960 4.556 0.002 0.000 0.259 343 H C 0.741 176.019 175.328 -0.083 0.000 1.145 343 H CA 0.164 56.246 56.048 0.056 0.000 1.178 343 H CB 1.929 31.729 29.762 0.062 0.000 1.542 343 H HN 0.430 nan 8.280 nan 0.000 0.586 344 G N 0.875 109.672 108.800 -0.005 0.000 2.423 344 G HA2 -0.124 3.837 3.960 0.001 0.000 0.684 344 G HA3 -0.124 3.837 3.960 0.001 0.000 0.684 344 G C -2.849 171.926 174.900 -0.208 0.000 1.309 344 G CA -1.395 43.425 45.100 -0.467 0.000 0.950 344 G HN -0.103 nan 8.290 nan 0.000 0.587 345 P HA 0.292 nan 4.420 nan 0.000 0.264 345 P C 0.392 177.678 177.300 -0.023 0.000 1.179 345 P CA 0.546 63.613 63.100 -0.055 0.000 0.763 345 P CB 0.349 32.004 31.700 -0.074 0.000 0.806 346 M N 0.980 120.604 119.600 0.040 0.000 2.591 346 M HA 0.766 5.247 4.480 0.001 0.000 0.306 346 M C -0.936 175.399 176.300 0.059 0.000 1.190 346 M CA -1.342 53.980 55.300 0.038 0.000 0.889 346 M CB 2.534 35.167 32.600 0.056 0.000 1.728 346 M HN 0.223 nan 8.290 nan 0.000 0.458 347 A N 2.402 125.257 122.820 0.057 0.000 2.477 347 A HA 0.572 4.892 4.320 0.001 0.000 0.246 347 A C 0.043 177.701 177.584 0.123 0.000 1.078 347 A CA -0.155 51.933 52.037 0.085 0.000 0.770 347 A CB -0.101 18.950 19.000 0.085 0.000 1.011 347 A HN 1.272 nan 8.150 nan 0.000 0.494 348 V N -1.545 118.450 119.914 0.135 0.000 3.160 348 V HA 1.001 5.122 4.120 0.001 0.000 0.310 348 V C -0.145 176.062 176.094 0.189 0.000 1.181 348 V CA -0.388 62.011 62.300 0.164 0.000 1.047 348 V CB 1.350 33.255 31.823 0.136 0.000 1.068 348 V HN 1.960 nan 8.190 nan 0.000 0.441 349 A N 1.378 124.326 122.820 0.213 0.000 2.498 349 A HA 1.057 5.378 4.320 0.001 0.000 0.298 349 A C -1.021 176.726 177.584 0.271 0.000 1.075 349 A CA -0.497 51.664 52.037 0.206 0.000 0.714 349 A CB 1.823 20.904 19.000 0.135 0.000 1.299 349 A HN 2.171 nan 8.150 nan 0.000 0.407 350 F N -1.021 118.886 119.950 -0.072 0.000 2.715 350 F HA 0.827 5.355 4.527 0.002 0.000 0.318 350 F C -0.587 175.094 175.800 -0.199 0.000 1.141 350 F CA -0.994 56.937 58.000 -0.115 0.000 0.950 350 F CB 1.331 40.243 39.000 -0.147 0.000 1.374 350 F HN 0.486 nan 8.300 nan 0.000 0.477 351 E N 1.587 121.611 120.200 -0.293 0.000 2.089 351 E HA 0.393 4.743 4.350 0.001 0.000 0.284 351 E C -1.216 174.919 176.600 -0.776 0.000 1.023 351 E CA -0.502 55.550 56.400 -0.580 0.000 0.819 351 E CB 1.144 30.528 29.700 -0.527 0.000 1.076 351 E HN 0.625 nan 8.360 nan 0.000 0.396 352 V N 6.557 125.911 119.914 -0.934 0.000 2.446 352 V HA 0.050 4.171 4.120 0.001 0.000 0.276 352 V C -0.316 175.466 176.094 -0.520 0.000 1.030 352 V CA 0.163 62.050 62.300 -0.688 0.000 1.033 352 V CB -0.631 30.850 31.823 -0.570 0.000 0.993 352 V HN 0.582 nan 8.190 nan 0.000 0.477 353 Y N 2.092 122.365 120.300 -0.045 0.000 2.519 353 Y HA 0.235 4.786 4.550 0.001 0.000 0.324 353 Y C 1.342 177.353 175.900 0.186 0.000 1.214 353 Y CA -0.813 57.319 58.100 0.054 0.000 1.260 353 Y CB 0.715 39.187 38.460 0.019 0.000 1.311 353 Y HN 0.659 nan 8.280 nan 0.000 0.505 354 D N 0.383 121.004 120.400 0.368 0.000 2.158 354 D HA -0.243 4.397 4.640 0.001 0.000 0.197 354 D C 1.550 178.103 176.300 0.421 0.000 0.995 354 D CA 2.017 56.202 54.000 0.310 0.000 0.846 354 D CB 0.015 40.976 40.800 0.268 0.000 0.941 354 D HN 0.720 nan 8.370 nan 0.000 0.456 355 D N -0.344 120.346 120.400 0.484 0.000 2.218 355 D HA -0.228 4.412 4.640 0.001 0.000 0.204 355 D C 1.959 178.599 176.300 0.566 0.000 0.976 355 D CA 0.579 54.888 54.000 0.515 0.000 0.853 355 D CB -1.130 39.921 40.800 0.419 0.000 0.939 355 D HN 0.446 nan 8.370 nan 0.000 0.481 356 F N 0.948 121.102 119.950 0.341 0.000 2.234 356 F HA 0.016 4.543 4.527 0.001 0.000 0.299 356 F C 2.181 178.032 175.800 0.085 0.000 1.087 356 F CA 0.813 58.839 58.000 0.042 0.000 1.340 356 F CB -0.016 38.865 39.000 -0.198 0.000 1.031 356 F HN -0.119 nan 8.300 nan 0.000 0.500 357 L N -0.691 120.626 121.223 0.158 0.000 2.131 357 L HA -0.254 4.087 4.340 0.001 0.000 0.210 357 L C 1.665 178.419 176.870 -0.194 0.000 1.092 357 L CA 1.380 56.186 54.840 -0.056 0.000 0.759 357 L CB -0.849 41.145 42.059 -0.107 0.000 0.903 357 L HN 0.177 nan 8.230 nan 0.000 0.435 358 H N -2.629 116.472 119.070 0.052 0.000 2.543 358 H HA -0.038 4.519 4.556 0.001 0.000 0.269 358 H C -0.018 175.320 175.328 0.016 0.000 1.005 358 H CA -0.265 55.805 56.048 0.037 0.000 1.146 358 H CB -0.261 29.544 29.762 0.072 0.000 1.353 358 H HN 0.223 nan 8.280 nan 0.000 0.595 359 Y N 1.465 121.703 120.300 -0.104 0.000 2.526 359 Y HA 0.020 4.570 4.550 0.000 0.000 0.330 359 Y C 0.713 176.543 175.900 -0.117 0.000 1.156 359 Y CA 0.071 58.086 58.100 -0.142 0.000 1.419 359 Y CB 0.595 38.783 38.460 -0.454 0.000 1.250 359 Y HN -0.075 nan 8.280 nan 0.000 0.540 360 K N 4.394 124.411 120.400 -0.639 0.000 2.344 360 K HA 0.192 4.513 4.320 0.001 0.000 0.200 360 K C -0.671 175.452 176.600 -0.794 0.000 1.132 360 K CA 0.402 56.379 56.287 -0.517 0.000 0.935 360 K CB 0.454 32.804 32.500 -0.250 0.000 1.089 360 K HN 0.691 nan 8.250 nan 0.000 0.496 361 K N -1.387 118.368 120.400 -1.074 0.000 2.711 361 K HA 0.500 4.821 4.320 0.001 0.000 0.294 361 K C -0.509 175.903 176.600 -0.313 0.000 1.037 361 K CA -0.560 55.356 56.287 -0.618 0.000 0.858 361 K CB 1.173 33.530 32.500 -0.238 0.000 1.521 361 K HN 0.133 nan 8.250 nan 0.000 0.386 362 G N 0.418 109.239 108.800 0.034 0.000 2.587 362 G HA2 -0.087 3.873 3.960 0.001 0.000 0.212 362 G HA3 -0.087 3.873 3.960 0.001 0.000 0.212 362 G C -0.924 174.179 174.900 0.337 0.000 1.327 362 G CA -0.382 44.810 45.100 0.153 0.000 0.898 362 G HN 0.644 nan 8.290 nan 0.000 0.551 363 I N 1.138 121.861 120.570 0.255 0.000 2.307 363 I HA 0.277 4.447 4.170 0.001 0.000 0.287 363 I C 0.354 176.643 176.117 0.285 0.000 1.054 363 I CA -0.523 60.921 61.300 0.240 0.000 1.218 363 I CB 0.952 39.032 38.000 0.134 0.000 1.398 363 I HN 0.554 nan 8.210 nan 0.000 0.475 364 Y N 7.155 127.597 120.300 0.237 0.000 2.610 364 Y HA 0.043 4.593 4.550 0.000 0.000 0.332 364 Y C -0.107 175.954 175.900 0.268 0.000 1.201 364 Y CA 0.402 58.655 58.100 0.256 0.000 1.465 364 Y CB 0.296 38.847 38.460 0.151 0.000 1.283 364 Y HN 0.578 nan 8.280 nan 0.000 0.563 365 H N 4.038 122.654 119.070 -0.757 0.000 2.894 365 H HA 0.248 4.804 4.556 0.001 0.000 0.367 365 H C -1.764 173.110 175.328 -0.757 0.000 1.144 365 H CA -1.060 54.636 56.048 -0.588 0.000 1.180 365 H CB 0.676 30.310 29.762 -0.213 0.000 1.758 365 H HN 0.768 nan 8.280 nan 0.000 0.541 366 H N 3.835 122.293 119.070 -1.019 0.000 2.742 366 H HA 0.391 4.947 4.556 0.001 0.000 0.302 366 H C 0.098 175.016 175.328 -0.682 0.000 1.069 366 H CA 1.337 57.027 56.048 -0.596 0.000 1.446 366 H CB -0.056 29.570 29.762 -0.227 0.000 1.462 366 H HN 0.957 nan 8.280 nan 0.000 0.499 367 T N 0.000 114.096 114.554 -0.763 0.000 3.816 367 T HA 0.000 4.351 4.350 0.001 0.000 0.228 367 T CA 0.000 61.716 62.100 -0.641 0.000 1.349 367 T CB 0.000 68.260 68.868 -1.013 0.000 0.612 367 T HN 0.000 nan 8.240 nan 0.000 0.658