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 3osj_1_D DATA FIRST_RESID 265 DATA SEQUENCE QKYAXKPGLS ALEKNAVIKA AYRQIFERDI TKAYSQSISY LESQVRNGDI DATA SEQUENCE SXKEFVRRLA KSPLYRKQFF EPFINSRALE LAFRHILGRG PSSREEVQKY DATA SEQUENCE FSIVSSGGLP ALVDALVDSQ EYADYFGEET VPYLR 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 265 Q HA 0.000 nan 4.340 nan 0.000 0.214 265 Q C 0.000 175.825 176.000 -0.292 0.000 1.003 265 Q CA 0.000 55.666 55.803 -0.228 0.000 1.022 265 Q CB 0.000 28.693 28.738 -0.074 0.000 1.108 266 K N 2.067 122.242 120.400 -0.373 0.000 2.274 266 K HA 0.604 4.925 4.320 0.000 0.000 0.262 266 K C -0.918 175.507 176.600 -0.292 0.000 0.961 266 K CA -0.562 55.590 56.287 -0.225 0.000 0.833 266 K CB 1.618 34.032 32.500 -0.143 0.000 1.102 266 K HN 0.265 nan 8.250 nan 0.000 0.436 267 Y N 0.826 121.150 120.300 0.039 0.000 2.364 267 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 267 Y C 0.195 176.121 175.900 0.043 0.000 0.975 267 Y CA -0.789 57.328 58.100 0.028 0.000 1.089 267 Y CB 2.039 40.509 38.460 0.017 0.000 1.192 267 Y HN 0.646 nan 8.280 nan 0.000 0.454 271 P HA -0.063 nan 4.420 nan 0.000 0.221 271 P C 0.757 178.047 177.300 -0.017 0.000 1.150 271 P CA 0.910 63.997 63.100 -0.021 0.000 0.800 271 P CB 0.261 31.951 31.700 -0.016 0.000 0.787 272 G N -1.163 107.631 108.800 -0.010 0.000 3.434 272 G HA2 0.220 4.180 3.960 0.000 0.000 0.258 272 G HA3 0.220 4.180 3.960 0.000 0.000 0.258 272 G C 0.268 175.165 174.900 -0.006 0.000 1.128 272 G CA -0.261 44.835 45.100 -0.008 0.000 0.792 272 G HN 0.155 nan 8.290 nan 0.000 0.539 273 L N 1.809 123.028 121.223 -0.007 0.000 2.482 273 L HA 0.198 4.539 4.340 0.000 0.000 0.273 273 L C 1.371 178.239 176.870 -0.003 0.000 1.228 273 L CA -0.374 54.465 54.840 -0.002 0.000 0.827 273 L CB 0.698 42.758 42.059 0.000 0.000 1.099 273 L HN 0.270 nan 8.230 nan 0.000 0.494 274 S N 1.037 116.738 115.700 0.002 0.000 2.593 274 S HA 0.228 4.698 4.470 0.000 0.000 0.269 274 S C 1.078 175.679 174.600 0.001 0.000 1.334 274 S CA -0.235 57.966 58.200 0.002 0.000 1.015 274 S CB 1.417 64.621 63.200 0.005 0.000 0.912 274 S HN 0.701 nan 8.310 nan 0.000 0.541 275 A N 1.688 124.508 122.820 0.000 0.000 1.892 275 A HA -0.069 4.251 4.320 0.000 0.000 0.218 275 A C 2.176 179.763 177.584 0.004 0.000 1.188 275 A CA 1.731 53.768 52.037 -0.001 0.000 0.631 275 A CB -1.192 17.809 19.000 0.001 0.000 0.822 275 A HN 0.858 nan 8.150 nan 0.000 0.447 276 L N -1.177 120.052 121.223 0.011 0.000 2.012 276 L HA -0.228 4.112 4.340 0.000 0.000 0.210 276 L C 2.742 179.628 176.870 0.027 0.000 1.073 276 L CA 1.920 56.771 54.840 0.019 0.000 0.748 276 L CB -0.444 41.628 42.059 0.021 0.000 0.891 276 L HN 0.504 nan 8.230 nan 0.000 0.431 277 E N 0.544 120.761 120.200 0.028 0.000 2.047 277 E HA -0.205 4.145 4.350 0.000 0.000 0.191 277 E C 2.074 178.695 176.600 0.036 0.000 0.987 277 E CA 1.451 57.878 56.400 0.045 0.000 0.799 277 E CB 0.041 29.762 29.700 0.036 0.000 0.752 277 E HN 0.214 nan 8.360 nan 0.000 0.449 278 K N 0.149 120.554 120.400 0.007 0.000 2.020 278 K HA -0.184 4.137 4.320 0.000 0.000 0.212 278 K C 2.127 178.706 176.600 -0.034 0.000 1.050 278 K CA 1.906 58.179 56.287 -0.022 0.000 0.929 278 K CB -0.364 32.114 32.500 -0.036 0.000 0.714 278 K HN 0.231 nan 8.250 nan 0.000 0.443 279 N N 0.291 118.981 118.700 -0.016 0.000 2.061 279 N HA -0.217 4.524 4.740 0.000 0.000 0.193 279 N C 1.888 177.384 175.510 -0.024 0.000 1.030 279 N CA 0.991 54.033 53.050 -0.013 0.000 0.856 279 N CB -0.200 38.293 38.487 0.009 0.000 1.023 279 N HN 0.226 nan 8.380 nan 0.000 0.424 280 A N 0.774 123.596 122.820 0.003 0.000 1.933 280 A HA -0.079 4.242 4.320 0.000 0.000 0.218 280 A C 2.399 179.908 177.584 -0.125 0.000 1.175 280 A CA 1.113 53.150 52.037 0.000 0.000 0.628 280 A CB -0.594 18.480 19.000 0.124 0.000 0.814 280 A HN 0.115 nan 8.150 nan 0.000 0.444 281 V N 0.394 120.277 119.914 -0.052 0.000 2.453 281 V HA -0.187 3.933 4.120 0.000 0.000 0.247 281 V C 2.376 178.355 176.094 -0.192 0.000 1.048 281 V CA 1.458 63.702 62.300 -0.093 0.000 1.049 281 V CB -0.572 31.266 31.823 0.024 0.000 0.672 281 V HN 0.494 nan 8.190 nan 0.000 0.457 282 I N 0.196 120.654 120.570 -0.185 0.000 2.226 282 I HA -0.203 3.968 4.170 0.000 0.000 0.245 282 I C 2.376 178.281 176.117 -0.352 0.000 1.100 282 I CA 1.588 62.717 61.300 -0.285 0.000 1.374 282 I CB -1.181 36.682 38.000 -0.229 0.000 1.057 282 I HN 0.351 nan 8.210 nan 0.000 0.413 283 K N 0.996 121.283 120.400 -0.187 0.000 2.026 283 K HA -0.131 4.189 4.320 0.000 0.000 0.208 283 K C 2.193 178.701 176.600 -0.153 0.000 1.048 283 K CA 1.494 57.734 56.287 -0.079 0.000 0.929 283 K CB 0.013 32.486 32.500 -0.046 0.000 0.713 283 K HN 0.238 nan 8.250 nan 0.000 0.439 284 A N 1.020 123.619 122.820 -0.369 0.000 1.933 284 A HA -0.120 4.200 4.320 0.000 0.000 0.218 284 A C 2.266 179.716 177.584 -0.224 0.000 1.175 284 A CA 1.849 53.609 52.037 -0.462 0.000 0.628 284 A CB -0.671 17.628 19.000 -1.168 0.000 0.814 284 A HN 0.475 nan 8.150 nan 0.000 0.444 285 A N -0.973 121.722 122.820 -0.207 0.000 1.858 285 A HA -0.070 4.251 4.320 0.000 0.000 0.216 285 A C 2.083 179.650 177.584 -0.029 0.000 1.190 285 A CA 1.648 53.610 52.037 -0.124 0.000 0.617 285 A CB -0.854 18.114 19.000 -0.053 0.000 0.827 285 A HN 0.539 nan 8.150 nan 0.000 0.443 286 Y N 0.122 120.493 120.300 0.118 0.000 2.181 286 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 286 Y C 2.607 178.612 175.900 0.175 0.000 1.146 286 Y CA 1.239 59.491 58.100 0.254 0.000 1.164 286 Y CB -0.710 37.879 38.460 0.214 0.000 0.982 286 Y HN 0.269 nan 8.280 nan 0.000 0.515 287 R N -0.306 120.322 120.500 0.213 0.000 2.096 287 R HA -0.228 4.112 4.340 0.000 0.000 0.235 287 R C 2.196 178.530 176.300 0.057 0.000 1.127 287 R CA 1.634 57.806 56.100 0.121 0.000 0.968 287 R CB -0.360 29.976 30.300 0.060 0.000 0.861 287 R HN 0.298 nan 8.270 nan 0.000 0.440 288 Q N 0.907 120.706 119.800 -0.001 0.000 2.049 288 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 288 Q C 1.843 177.745 176.000 -0.164 0.000 0.971 288 Q CA 1.492 57.262 55.803 -0.056 0.000 0.833 288 Q CB 0.062 28.748 28.738 -0.087 0.000 0.896 288 Q HN 0.178 nan 8.270 nan 0.000 0.434 289 I N -0.600 119.815 120.570 -0.257 0.000 2.480 289 I HA -0.067 4.103 4.170 0.000 0.000 0.251 289 I C 1.243 176.874 176.117 -0.811 0.000 1.124 289 I CA 1.046 62.000 61.300 -0.577 0.000 1.444 289 I CB -0.768 36.819 38.000 -0.688 0.000 1.098 289 I HN 0.164 nan 8.210 nan 0.000 0.428 290 F N 0.549 120.444 119.950 -0.092 0.000 2.731 290 F HA 0.188 4.715 4.527 0.000 0.000 0.298 290 F C 1.015 176.875 175.800 0.101 0.000 1.106 290 F CA -0.162 57.884 58.000 0.078 0.000 1.329 290 F CB -0.143 38.899 39.000 0.071 0.000 1.100 290 F HN 0.079 nan 8.300 nan 0.000 0.592 291 E N 0.809 121.092 120.200 0.139 0.000 2.868 291 E HA -0.249 4.101 4.350 0.000 0.000 0.278 291 E C -0.004 176.690 176.600 0.155 0.000 1.009 291 E CA 0.614 57.097 56.400 0.139 0.000 0.856 291 E CB -1.298 28.509 29.700 0.178 0.000 1.428 291 E HN 0.663 nan 8.360 nan 0.000 0.423 292 R N -1.793 118.804 120.500 0.162 0.000 2.993 292 R HA 0.292 4.632 4.340 0.000 0.000 0.288 292 R C -1.996 174.372 176.300 0.113 0.000 0.982 292 R CA -1.051 55.118 56.100 0.115 0.000 0.832 292 R CB 0.306 30.660 30.300 0.089 0.000 1.340 292 R HN -0.194 nan 8.270 nan 0.000 0.516 293 D N 0.943 121.385 120.400 0.070 0.000 2.346 293 D HA 0.262 4.902 4.640 0.000 0.000 0.267 293 D C -0.609 175.672 176.300 -0.032 0.000 1.320 293 D CA 0.328 54.362 54.000 0.058 0.000 0.951 293 D CB 0.361 41.189 40.800 0.046 0.000 1.079 293 D HN 0.260 nan 8.370 nan 0.000 0.509 294 I N 1.741 122.246 120.570 -0.108 0.000 2.460 294 I HA 0.269 4.439 4.170 0.000 0.000 0.298 294 I C 0.665 176.515 176.117 -0.446 0.000 0.989 294 I CA -0.456 60.607 61.300 -0.396 0.000 1.173 294 I CB 1.709 39.228 38.000 -0.802 0.000 1.338 294 I HN 0.237 nan 8.210 nan 0.000 0.456 295 T N 1.953 116.310 114.554 -0.327 0.000 2.940 295 T HA 0.362 4.712 4.350 0.000 0.000 0.288 295 T C 0.827 175.420 174.700 -0.178 0.000 1.033 295 T CA -0.893 61.094 62.100 -0.187 0.000 1.033 295 T CB 1.376 70.222 68.868 -0.036 0.000 1.079 295 T HN 0.687 nan 8.240 nan 0.000 0.496 296 K N 0.498 120.884 120.400 -0.023 0.000 2.362 296 K HA -0.082 4.238 4.320 0.000 0.000 0.202 296 K C 1.708 178.329 176.600 0.035 0.000 1.045 296 K CA 1.350 57.667 56.287 0.050 0.000 0.936 296 K CB -0.598 31.977 32.500 0.124 0.000 0.747 296 K HN 0.602 nan 8.250 nan 0.000 0.467 297 A N 0.344 123.173 122.820 0.015 0.000 2.259 297 A HA -0.012 4.308 4.320 0.000 0.000 0.208 297 A C 1.489 179.074 177.584 0.001 0.000 1.201 297 A CA 0.010 52.053 52.037 0.009 0.000 0.824 297 A CB -0.586 18.416 19.000 0.003 0.000 0.838 297 A HN 0.567 nan 8.150 nan 0.000 0.485 298 Y N 1.215 121.450 120.300 -0.109 0.000 2.231 298 Y HA 0.084 4.635 4.550 0.000 0.000 0.294 298 Y C 1.089 176.939 175.900 -0.083 0.000 1.120 298 Y CA 1.134 59.160 58.100 -0.123 0.000 1.141 298 Y CB 0.156 38.492 38.460 -0.206 0.000 1.022 298 Y HN 0.358 nan 8.280 nan 0.000 0.523 299 S N -1.005 114.702 115.700 0.013 0.000 2.632 299 S HA 0.197 4.667 4.470 0.000 0.000 0.289 299 S C 0.464 175.082 174.600 0.031 0.000 1.115 299 S CA -0.569 57.610 58.200 -0.035 0.000 0.889 299 S CB 1.733 64.984 63.200 0.085 0.000 1.116 299 S HN 0.414 nan 8.310 nan 0.000 0.486 300 Q N 0.956 120.768 119.800 0.020 0.000 2.096 300 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 300 Q C 2.037 178.117 176.000 0.134 0.000 0.982 300 Q CA 2.162 58.001 55.803 0.060 0.000 0.850 300 Q CB -0.452 28.303 28.738 0.028 0.000 0.901 300 Q HN 0.794 nan 8.270 nan 0.000 0.422 301 S N 0.056 115.837 115.700 0.136 0.000 2.365 301 S HA -0.182 4.288 4.470 0.000 0.000 0.221 301 S C 1.907 176.658 174.600 0.252 0.000 1.037 301 S CA 1.630 59.951 58.200 0.202 0.000 1.060 301 S CB -0.450 62.849 63.200 0.164 0.000 0.974 301 S HN 0.506 nan 8.310 nan 0.000 0.427 302 I N 1.000 121.693 120.570 0.205 0.000 2.264 302 I HA -0.150 4.020 4.170 0.000 0.000 0.248 302 I C 2.784 179.048 176.117 0.245 0.000 1.111 302 I CA 1.396 62.830 61.300 0.223 0.000 1.382 302 I CB -0.532 37.539 38.000 0.117 0.000 1.060 302 I HN 0.390 nan 8.210 nan 0.000 0.418 303 S N 0.166 115.978 115.700 0.187 0.000 2.368 303 S HA -0.260 4.210 4.470 0.000 0.000 0.225 303 S C 2.174 176.875 174.600 0.169 0.000 1.030 303 S CA 1.306 59.604 58.200 0.164 0.000 0.999 303 S CB -0.423 62.849 63.200 0.121 0.000 0.844 303 S HN 0.511 nan 8.310 nan 0.000 0.459 304 Y N 2.010 122.373 120.300 0.105 0.000 2.181 304 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 304 Y C 1.864 177.839 175.900 0.125 0.000 1.146 304 Y CA 1.665 59.820 58.100 0.091 0.000 1.164 304 Y CB -0.562 37.943 38.460 0.074 0.000 0.982 304 Y HN 0.262 nan 8.280 nan 0.000 0.515 305 L N 0.109 121.321 121.223 -0.019 0.000 2.017 305 L HA -0.214 4.127 4.340 0.000 0.000 0.208 305 L C 2.596 179.501 176.870 0.059 0.000 1.073 305 L CA 1.984 56.850 54.840 0.044 0.000 0.745 305 L CB -0.681 41.596 42.059 0.364 0.000 0.894 305 L HN 0.288 nan 8.230 nan 0.000 0.432 306 E N 0.269 120.570 120.200 0.168 0.000 2.118 306 E HA -0.251 4.099 4.350 0.000 0.000 0.195 306 E C 2.263 178.742 176.600 -0.202 0.000 0.992 306 E CA 1.615 57.980 56.400 -0.058 0.000 0.804 306 E CB 0.065 29.866 29.700 0.168 0.000 0.741 306 E HN 0.518 nan 8.360 nan 0.000 0.458 307 S N 0.079 115.692 115.700 -0.146 0.000 2.382 307 S HA -0.204 4.266 4.470 0.000 0.000 0.228 307 S C 1.962 176.435 174.600 -0.212 0.000 1.027 307 S CA 0.932 59.044 58.200 -0.146 0.000 0.991 307 S CB -0.210 62.944 63.200 -0.076 0.000 0.823 307 S HN 0.253 nan 8.310 nan 0.000 0.469 308 Q N 0.519 120.124 119.800 -0.325 0.000 2.049 308 Q HA 0.047 4.387 4.340 0.000 0.000 0.198 308 Q C 2.532 178.393 176.000 -0.231 0.000 0.971 308 Q CA 1.403 57.041 55.803 -0.275 0.000 0.833 308 Q CB -0.967 27.570 28.738 -0.334 0.000 0.896 308 Q HN 0.529 nan 8.270 nan 0.000 0.434 309 V N 1.236 120.941 119.914 -0.347 0.000 2.427 309 V HA -0.230 3.891 4.120 0.000 0.000 0.248 309 V C 2.526 178.437 176.094 -0.305 0.000 1.051 309 V CA 1.723 63.787 62.300 -0.394 0.000 1.048 309 V CB -0.337 30.975 31.823 -0.851 0.000 0.666 309 V HN 0.277 nan 8.190 nan 0.000 0.456 310 R N 0.109 120.431 120.500 -0.297 0.000 2.075 310 R HA -0.150 4.190 4.340 0.000 0.000 0.232 310 R C 2.172 178.398 176.300 -0.124 0.000 1.126 310 R CA 1.926 57.910 56.100 -0.194 0.000 0.963 310 R CB -0.415 29.787 30.300 -0.163 0.000 0.858 310 R HN 0.666 nan 8.270 nan 0.000 0.435 311 N N -0.799 117.833 118.700 -0.113 0.000 2.398 311 N HA -0.053 4.687 4.740 0.000 0.000 0.188 311 N C 0.324 175.798 175.510 -0.060 0.000 1.122 311 N CA 0.805 53.813 53.050 -0.071 0.000 0.866 311 N CB 0.482 38.936 38.487 -0.055 0.000 0.970 311 N HN 0.442 nan 8.380 nan 0.000 0.462 312 G N 0.998 109.752 108.800 -0.076 0.000 2.157 312 G HA2 -0.209 3.751 3.960 0.000 0.000 0.248 312 G HA3 -0.209 3.751 3.960 0.000 0.000 0.248 312 G C 0.451 175.327 174.900 -0.040 0.000 0.979 312 G CA 0.335 45.404 45.100 -0.053 0.000 0.650 312 G HN 0.435 nan 8.290 nan 0.000 0.529 313 D N 0.014 120.384 120.400 -0.049 0.000 2.183 313 D HA 0.064 4.704 4.640 0.000 0.000 0.203 313 D C 1.699 177.987 176.300 -0.020 0.000 0.969 313 D CA 1.445 55.429 54.000 -0.028 0.000 0.842 313 D CB 0.322 41.106 40.800 -0.027 0.000 0.957 313 D HN 0.827 nan 8.370 nan 0.000 0.484 314 I N -1.937 118.611 120.570 -0.037 0.000 2.892 314 I HA 0.374 4.544 4.170 0.000 0.000 0.306 314 I C 0.358 176.471 176.117 -0.008 0.000 1.078 314 I CA -1.007 60.288 61.300 -0.007 0.000 1.032 314 I CB 2.285 40.293 38.000 0.014 0.000 1.229 314 I HN -0.256 nan 8.210 nan 0.000 0.435 318 E N 0.622 120.852 120.200 0.050 0.000 2.152 318 E HA -0.054 4.297 4.350 0.000 0.000 0.192 318 E C 1.446 178.104 176.600 0.097 0.000 0.983 318 E CA 1.339 57.761 56.400 0.038 0.000 0.818 318 E CB -0.167 29.561 29.700 0.046 0.000 0.758 318 E HN 0.346 nan 8.360 nan 0.000 0.467 319 F N 0.095 120.025 119.950 -0.034 0.000 2.102 319 F HA -0.139 4.388 4.527 0.000 0.000 0.298 319 F C 1.950 177.728 175.800 -0.037 0.000 1.105 319 F CA 1.176 59.158 58.000 -0.029 0.000 1.239 319 F CB -0.612 38.367 39.000 -0.035 0.000 0.991 319 F HN -0.055 nan 8.300 nan 0.000 0.474 320 V N 1.144 121.010 119.914 -0.079 0.000 2.343 320 V HA -0.299 3.821 4.120 0.000 0.000 0.247 320 V C 2.671 178.614 176.094 -0.252 0.000 1.051 320 V CA 2.220 64.385 62.300 -0.225 0.000 1.036 320 V CB -0.819 30.940 31.823 -0.106 0.000 0.654 320 V HN 0.309 nan 8.190 nan 0.000 0.451 321 R N 0.181 120.572 120.500 -0.182 0.000 2.080 321 R HA -0.189 4.152 4.340 0.000 0.000 0.236 321 R C 2.565 178.762 176.300 -0.172 0.000 1.137 321 R CA 1.953 57.940 56.100 -0.189 0.000 0.943 321 R CB -0.189 30.027 30.300 -0.140 0.000 0.846 321 R HN 0.456 nan 8.270 nan 0.000 0.431 322 R N 0.186 120.618 120.500 -0.112 0.000 2.073 322 R HA -0.041 4.299 4.340 0.000 0.000 0.229 322 R C 2.512 178.754 176.300 -0.096 0.000 1.120 322 R CA 1.152 57.214 56.100 -0.064 0.000 0.967 322 R CB -0.378 29.939 30.300 0.028 0.000 0.862 322 R HN 0.269 nan 8.270 nan 0.000 0.436 323 L N 0.524 121.629 121.223 -0.196 0.000 2.042 323 L HA -0.178 4.162 4.340 0.000 0.000 0.210 323 L C 2.473 179.218 176.870 -0.207 0.000 1.076 323 L CA 1.352 56.090 54.840 -0.170 0.000 0.749 323 L CB -0.495 41.333 42.059 -0.386 0.000 0.893 323 L HN 0.264 nan 8.230 nan 0.000 0.432 324 A N -0.756 121.813 122.820 -0.418 0.000 2.206 324 A HA -0.102 4.219 4.320 0.000 0.000 0.211 324 A C 2.064 179.349 177.584 -0.498 0.000 1.158 324 A CA 0.930 52.503 52.037 -0.774 0.000 0.761 324 A CB -0.173 18.372 19.000 -0.759 0.000 0.801 324 A HN 0.337 nan 8.150 nan 0.000 0.473 325 K N 0.520 120.790 120.400 -0.217 0.000 2.354 325 K HA 0.073 4.393 4.320 0.000 0.000 0.194 325 K C 0.702 177.312 176.600 0.016 0.000 1.038 325 K CA 0.436 56.660 56.287 -0.105 0.000 1.052 325 K CB 0.362 32.806 32.500 -0.094 0.000 0.861 325 K HN 0.514 nan 8.250 nan 0.000 0.535 326 S N 1.298 117.047 115.700 0.080 0.000 2.566 326 S HA 0.052 4.522 4.470 0.000 0.000 0.280 326 S C -1.884 172.831 174.600 0.192 0.000 1.343 326 S CA -1.076 57.217 58.200 0.155 0.000 1.036 326 S CB 0.757 64.088 63.200 0.218 0.000 0.866 326 S HN -0.169 nan 8.310 nan 0.000 0.526 327 P HA -0.179 nan 4.420 nan 0.000 0.217 327 P C 1.735 179.126 177.300 0.151 0.000 1.162 327 P CA 0.814 63.999 63.100 0.142 0.000 0.901 327 P CB -0.114 31.667 31.700 0.134 0.000 0.793 328 L N -1.624 119.691 121.223 0.152 0.000 1.990 328 L HA -0.218 4.122 4.340 0.000 0.000 0.213 328 L C 2.440 179.390 176.870 0.133 0.000 1.072 328 L CA 1.896 56.738 54.840 0.004 0.000 0.755 328 L CB -1.649 40.254 42.059 -0.259 0.000 0.889 328 L HN -0.059 nan 8.230 nan 0.000 0.432 329 Y N 0.066 120.532 120.300 0.275 0.000 2.200 329 Y HA -0.252 4.298 4.550 0.000 0.000 0.290 329 Y C 2.920 178.961 175.900 0.236 0.000 1.137 329 Y CA 2.170 60.474 58.100 0.340 0.000 1.163 329 Y CB -0.174 38.436 38.460 0.249 0.000 0.988 329 Y HN 0.224 nan 8.280 nan 0.000 0.518 330 R N 1.164 121.874 120.500 0.350 0.000 2.096 330 R HA -0.197 4.143 4.340 0.000 0.000 0.235 330 R C 2.297 178.688 176.300 0.151 0.000 1.127 330 R CA 1.991 58.270 56.100 0.299 0.000 0.968 330 R CB -0.295 30.132 30.300 0.212 0.000 0.861 330 R HN 0.505 nan 8.270 nan 0.000 0.440 331 K N -0.117 120.309 120.400 0.042 0.000 2.097 331 K HA -0.159 4.161 4.320 0.000 0.000 0.205 331 K C 1.808 178.297 176.600 -0.185 0.000 1.050 331 K CA 1.608 57.864 56.287 -0.051 0.000 0.938 331 K CB -0.057 32.418 32.500 -0.041 0.000 0.718 331 K HN 0.294 nan 8.250 nan 0.000 0.442 332 Q N -0.948 118.653 119.800 -0.331 0.000 2.250 332 Q HA 0.070 4.410 4.340 0.000 0.000 0.200 332 Q C 0.486 176.129 176.000 -0.595 0.000 0.941 332 Q CA 0.772 56.176 55.803 -0.665 0.000 0.872 332 Q CB 0.365 28.408 28.738 -1.159 0.000 0.965 332 Q HN 0.355 nan 8.270 nan 0.000 0.480 333 F N -2.635 117.322 119.950 0.012 0.000 2.838 333 F HA 0.252 4.779 4.527 0.000 0.000 0.329 333 F C 0.541 176.611 175.800 0.450 0.000 1.116 333 F CA -0.521 57.595 58.000 0.193 0.000 1.155 333 F CB 0.534 39.321 39.000 -0.355 0.000 1.106 333 F HN -0.049 nan 8.300 nan 0.000 0.538 334 F N 0.499 120.625 119.950 0.293 0.000 2.017 334 F HA 0.169 4.697 4.527 0.000 0.000 0.245 334 F C 2.336 178.199 175.800 0.104 0.000 1.060 334 F CA 0.512 58.686 58.000 0.289 0.000 1.231 334 F CB -0.316 38.843 39.000 0.266 0.000 1.527 334 F HN -0.159 nan 8.300 nan 0.000 0.636 335 E N 2.098 122.405 120.200 0.178 0.000 2.113 335 E HA -0.219 4.131 4.350 0.000 0.000 0.210 335 E C -1.019 175.439 176.600 -0.236 0.000 1.040 335 E CA 2.673 59.069 56.400 -0.006 0.000 0.847 335 E CB -1.797 27.908 29.700 0.008 0.000 0.755 335 E HN 0.307 nan 8.360 nan 0.000 0.459 336 P HA 0.051 nan 4.420 nan 0.000 0.242 336 P C -0.519 176.332 177.300 -0.747 0.000 1.197 336 P CA 0.638 63.330 63.100 -0.679 0.000 0.765 336 P CB -0.193 30.969 31.700 -0.897 0.000 0.936 337 F N -0.067 119.822 119.950 -0.101 0.000 2.631 337 F HA 0.444 4.971 4.527 0.000 0.000 0.328 337 F C 1.297 176.991 175.800 -0.177 0.000 1.067 337 F CA -1.932 56.002 58.000 -0.110 0.000 0.969 337 F CB 0.790 39.740 39.000 -0.083 0.000 1.332 337 F HN -0.335 nan 8.300 nan 0.000 0.490 338 I N -0.854 119.778 120.570 0.103 0.000 3.079 338 I HA 0.324 4.495 4.170 0.000 0.000 0.295 338 I C 0.718 176.812 176.117 -0.039 0.000 1.094 338 I CA -0.686 60.621 61.300 0.012 0.000 1.295 338 I CB 0.330 38.372 38.000 0.070 0.000 1.443 338 I HN 0.478 nan 8.210 nan 0.000 0.607 339 N N 1.431 120.109 118.700 -0.037 0.000 2.149 339 N HA -0.149 4.591 4.740 0.000 0.000 0.188 339 N C 1.754 177.339 175.510 0.126 0.000 1.019 339 N CA 1.554 54.589 53.050 -0.025 0.000 0.857 339 N CB -0.441 37.996 38.487 -0.083 0.000 0.997 339 N HN 0.688 nan 8.380 nan 0.000 0.426 340 S N 0.270 116.099 115.700 0.216 0.000 2.383 340 S HA -0.004 4.467 4.470 0.000 0.000 0.227 340 S C 1.947 176.589 174.600 0.070 0.000 1.026 340 S CA 0.812 59.136 58.200 0.206 0.000 0.981 340 S CB 0.125 63.425 63.200 0.166 0.000 0.818 340 S HN 0.200 nan 8.310 nan 0.000 0.472 341 R N 1.495 122.003 120.500 0.014 0.000 2.073 341 R HA 0.222 4.562 4.340 0.000 0.000 0.229 341 R C 2.352 178.577 176.300 -0.126 0.000 1.120 341 R CA 1.200 57.233 56.100 -0.113 0.000 0.967 341 R CB -0.887 29.295 30.300 -0.197 0.000 0.862 341 R HN 0.349 nan 8.270 nan 0.000 0.436 342 A N 0.837 123.658 122.820 0.003 0.000 1.940 342 A HA -0.179 4.141 4.320 0.000 0.000 0.219 342 A C 2.112 179.820 177.584 0.206 0.000 1.176 342 A CA 1.518 53.655 52.037 0.167 0.000 0.631 342 A CB -0.719 18.393 19.000 0.186 0.000 0.814 342 A HN 0.389 nan 8.150 nan 0.000 0.446 343 L N -0.501 120.830 121.223 0.181 0.000 2.046 343 L HA -0.200 4.140 4.340 0.000 0.000 0.208 343 L C 2.386 179.359 176.870 0.172 0.000 1.077 343 L CA 2.176 57.153 54.840 0.229 0.000 0.747 343 L CB -0.437 41.764 42.059 0.237 0.000 0.896 343 L HN 0.513 nan 8.230 nan 0.000 0.432 344 E N 0.082 120.294 120.200 0.020 0.000 2.110 344 E HA -0.239 4.111 4.350 0.000 0.000 0.193 344 E C 2.280 178.820 176.600 -0.101 0.000 0.988 344 E CA 1.400 57.757 56.400 -0.072 0.000 0.804 344 E CB -0.198 29.420 29.700 -0.137 0.000 0.745 344 E HN 0.545 nan 8.360 nan 0.000 0.458 345 L N 0.465 121.593 121.223 -0.159 0.000 2.141 345 L HA -0.110 4.230 4.340 0.000 0.000 0.209 345 L C 2.503 179.115 176.870 -0.431 0.000 1.094 345 L CA 0.779 55.380 54.840 -0.398 0.000 0.763 345 L CB -0.326 41.526 42.059 -0.345 0.000 0.908 345 L HN 0.146 nan 8.230 nan 0.000 0.437 346 A N -0.412 122.392 122.820 -0.027 0.000 1.897 346 A HA -0.151 4.169 4.320 0.000 0.000 0.215 346 A C 2.034 179.600 177.584 -0.031 0.000 1.181 346 A CA 0.931 53.007 52.037 0.065 0.000 0.620 346 A CB -0.655 18.431 19.000 0.144 0.000 0.821 346 A HN 0.236 nan 8.150 nan 0.000 0.443 347 F N 0.079 119.938 119.950 -0.152 0.000 2.065 347 F HA -0.211 4.316 4.527 0.000 0.000 0.298 347 F C 2.521 178.228 175.800 -0.155 0.000 1.112 347 F CA 2.239 60.135 58.000 -0.174 0.000 1.212 347 F CB -0.247 38.634 39.000 -0.199 0.000 0.975 347 F HN 0.187 nan 8.300 nan 0.000 0.476 348 R N -0.885 119.602 120.500 -0.022 0.000 2.081 348 R HA -0.185 4.155 4.340 0.000 0.000 0.235 348 R C 2.269 178.533 176.300 -0.060 0.000 1.131 348 R CA 1.707 57.751 56.100 -0.095 0.000 0.960 348 R CB -0.378 29.801 30.300 -0.200 0.000 0.856 348 R HN 0.271 nan 8.270 nan 0.000 0.436 349 H N 0.017 119.020 119.070 -0.111 0.000 2.321 349 H HA -0.072 4.484 4.556 0.000 0.000 0.300 349 H C 2.048 177.275 175.328 -0.169 0.000 1.087 349 H CA 1.792 57.747 56.048 -0.154 0.000 1.319 349 H CB -0.104 29.573 29.762 -0.141 0.000 1.379 349 H HN 0.271 nan 8.280 nan 0.000 0.501 350 I N -0.513 120.045 120.570 -0.020 0.000 2.731 350 I HA -0.067 4.103 4.170 0.000 0.000 0.260 350 I C 1.759 177.894 176.117 0.030 0.000 1.138 350 I CA 0.484 61.761 61.300 -0.039 0.000 1.461 350 I CB 0.314 38.264 38.000 -0.083 0.000 1.128 350 I HN 0.055 nan 8.210 nan 0.000 0.438 351 L N -0.041 121.179 121.223 -0.005 0.000 2.590 351 L HA 0.316 4.656 4.340 0.000 0.000 0.227 351 L C 1.344 178.242 176.870 0.045 0.000 1.099 351 L CA 0.470 55.358 54.840 0.081 0.000 0.872 351 L CB 0.167 42.180 42.059 -0.077 0.000 1.088 351 L HN 0.433 nan 8.230 nan 0.000 0.479 352 G N 2.076 110.862 108.800 -0.022 0.000 2.160 352 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 352 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 352 G C 0.230 175.122 174.900 -0.012 0.000 1.008 352 G CA 0.699 45.785 45.100 -0.023 0.000 0.724 352 G HN 0.555 nan 8.290 nan 0.000 0.514 353 R N -1.636 118.865 120.500 0.002 0.000 2.733 353 R HA 0.685 5.025 4.340 0.000 0.000 0.272 353 R C 0.307 176.641 176.300 0.056 0.000 1.029 353 R CA -0.463 55.642 56.100 0.009 0.000 0.888 353 R CB 0.261 30.552 30.300 -0.015 0.000 1.251 353 R HN 0.849 nan 8.270 nan 0.000 0.464 354 G N 0.982 109.775 108.800 -0.012 0.000 2.528 354 G HA2 0.520 4.480 3.960 0.000 0.000 0.289 354 G HA3 0.520 4.480 3.960 0.000 0.000 0.289 354 G C -2.382 172.379 174.900 -0.233 0.000 1.192 354 G CA -1.670 43.373 45.100 -0.096 0.000 0.921 354 G HN 0.410 nan 8.290 nan 0.000 0.512 355 P HA 0.048 nan 4.420 nan 0.000 0.266 355 P C 0.717 177.818 177.300 -0.331 0.000 1.193 355 P CA 0.168 62.764 63.100 -0.840 0.000 0.770 355 P CB 0.954 32.137 31.700 -0.862 0.000 0.836 356 S N -0.211 115.368 115.700 -0.202 0.000 2.539 356 S HA 0.320 4.790 4.470 0.000 0.000 0.221 356 S C 0.277 174.836 174.600 -0.068 0.000 0.987 356 S CA 0.174 58.318 58.200 -0.093 0.000 0.929 356 S CB -0.411 62.770 63.200 -0.031 0.000 0.832 356 S HN 0.599 nan 8.310 nan 0.000 0.492 357 S N -0.090 115.561 115.700 -0.082 0.000 2.611 357 S HA 0.479 4.949 4.470 0.000 0.000 0.270 357 S C 0.008 174.577 174.600 -0.051 0.000 1.131 357 S CA -1.072 57.097 58.200 -0.050 0.000 0.826 357 S CB 0.890 64.081 63.200 -0.016 0.000 1.095 357 S HN 0.085 nan 8.310 nan 0.000 0.461 358 R N 0.814 121.290 120.500 -0.040 0.000 2.127 358 R HA -0.083 4.257 4.340 0.000 0.000 0.238 358 R C 1.717 178.013 176.300 -0.007 0.000 1.134 358 R CA 1.914 57.992 56.100 -0.036 0.000 0.975 358 R CB -0.355 29.922 30.300 -0.037 0.000 0.865 358 R HN 0.747 nan 8.270 nan 0.000 0.447 359 E N 0.687 120.893 120.200 0.009 0.000 2.085 359 E HA -0.259 4.091 4.350 0.000 0.000 0.194 359 E C 1.703 178.351 176.600 0.080 0.000 0.994 359 E CA 1.292 57.714 56.400 0.036 0.000 0.801 359 E CB -0.247 29.474 29.700 0.035 0.000 0.743 359 E HN 0.520 nan 8.360 nan 0.000 0.453 360 E N 1.000 121.253 120.200 0.088 0.000 2.046 360 E HA -0.100 4.250 4.350 0.000 0.000 0.190 360 E C 2.255 178.994 176.600 0.232 0.000 0.982 360 E CA 0.825 57.344 56.400 0.198 0.000 0.800 360 E CB 0.198 29.974 29.700 0.126 0.000 0.756 360 E HN 0.013 nan 8.360 nan 0.000 0.449 361 V N 1.370 121.312 119.914 0.047 0.000 2.231 361 V HA -0.353 3.767 4.120 0.000 0.000 0.250 361 V C 2.637 178.839 176.094 0.181 0.000 1.058 361 V CA 2.413 64.745 62.300 0.053 0.000 1.022 361 V CB -0.856 30.943 31.823 -0.041 0.000 0.640 361 V HN 0.384 nan 8.190 nan 0.000 0.445 362 Q N 0.755 120.623 119.800 0.113 0.000 2.077 362 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 362 Q C 2.232 178.353 176.000 0.201 0.000 0.989 362 Q CA 2.553 58.434 55.803 0.130 0.000 0.853 362 Q CB -0.570 28.198 28.738 0.050 0.000 0.907 362 Q HN 0.619 nan 8.270 nan 0.000 0.418 363 K N -1.177 119.317 120.400 0.156 0.000 2.059 363 K HA -0.238 4.082 4.320 0.000 0.000 0.212 363 K C 1.745 178.368 176.600 0.038 0.000 1.050 363 K CA 1.880 58.208 56.287 0.068 0.000 0.927 363 K CB -0.359 32.153 32.500 0.020 0.000 0.714 363 K HN 0.384 nan 8.250 nan 0.000 0.447 364 Y N -0.805 119.613 120.300 0.197 0.000 2.475 364 Y HA -0.041 4.509 4.550 0.000 0.000 0.289 364 Y C 1.893 177.916 175.900 0.206 0.000 1.121 364 Y CA 0.640 58.870 58.100 0.216 0.000 1.257 364 Y CB -0.132 38.538 38.460 0.351 0.000 1.026 364 Y HN 0.124 nan 8.280 nan 0.000 0.555 365 F N 0.451 120.524 119.950 0.205 0.000 2.146 365 F HA -0.232 4.295 4.527 0.000 0.000 0.298 365 F C 2.312 178.172 175.800 0.099 0.000 1.096 365 F CA 1.737 59.819 58.000 0.137 0.000 1.275 365 F CB -0.303 38.751 39.000 0.090 0.000 1.008 365 F HN -0.123 nan 8.300 nan 0.000 0.480 366 S N 1.039 116.858 115.700 0.197 0.000 2.382 366 S HA -0.180 4.290 4.470 0.000 0.000 0.228 366 S C 2.098 176.683 174.600 -0.025 0.000 1.027 366 S CA 1.582 59.823 58.200 0.067 0.000 0.991 366 S CB -0.653 62.601 63.200 0.091 0.000 0.823 366 S HN 0.427 nan 8.310 nan 0.000 0.469 367 I N 1.468 122.032 120.570 -0.009 0.000 2.127 367 I HA -0.162 4.009 4.170 0.000 0.000 0.241 367 I C 2.208 178.318 176.117 -0.013 0.000 1.075 367 I CA 1.074 62.360 61.300 -0.023 0.000 1.334 367 I CB -0.514 37.462 38.000 -0.039 0.000 1.040 367 I HN 0.159 nan 8.210 nan 0.000 0.405 368 V N -0.059 119.855 119.914 0.000 0.000 2.427 368 V HA -0.236 3.884 4.120 0.000 0.000 0.248 368 V C 2.467 178.516 176.094 -0.074 0.000 1.051 368 V CA 1.947 64.255 62.300 0.013 0.000 1.048 368 V CB -0.595 31.276 31.823 0.079 0.000 0.666 368 V HN 0.362 nan 8.190 nan 0.000 0.456 369 S N -0.374 115.186 115.700 -0.234 0.000 2.382 369 S HA -0.197 4.274 4.470 0.000 0.000 0.228 369 S C 2.216 176.767 174.600 -0.081 0.000 1.027 369 S CA 1.788 59.857 58.200 -0.218 0.000 0.991 369 S CB -0.275 62.748 63.200 -0.294 0.000 0.823 369 S HN 0.601 nan 8.310 nan 0.000 0.469 370 S N 0.436 116.100 115.700 -0.059 0.000 2.336 370 S HA 0.081 4.551 4.470 0.000 0.000 0.216 370 S C 1.661 176.250 174.600 -0.017 0.000 1.032 370 S CA 1.222 59.405 58.200 -0.028 0.000 0.973 370 S CB -0.319 62.866 63.200 -0.025 0.000 0.888 370 S HN 0.562 nan 8.310 nan 0.000 0.455 371 G N -0.788 108.002 108.800 -0.017 0.000 3.377 371 G HA2 0.529 4.489 3.960 0.000 0.000 0.257 371 G HA3 0.529 4.489 3.960 0.000 0.000 0.257 371 G C 0.662 175.551 174.900 -0.017 0.000 1.038 371 G CA 0.356 45.447 45.100 -0.016 0.000 0.809 371 G HN 1.044 nan 8.290 nan 0.000 0.526 372 G N 0.089 108.893 108.800 0.008 0.000 2.642 372 G HA2 -0.129 3.832 3.960 0.000 0.000 0.231 372 G HA3 -0.129 3.832 3.960 0.000 0.000 0.231 372 G C 0.777 175.627 174.900 -0.083 0.000 1.338 372 G CA -0.005 45.105 45.100 0.017 0.000 0.883 372 G HN 0.920 nan 8.290 nan 0.000 0.570 373 L N 1.516 122.487 121.223 -0.420 0.000 2.043 373 L HA 0.069 4.410 4.340 0.000 0.000 0.212 373 L C 0.419 177.127 176.870 -0.270 0.000 1.075 373 L CA 3.511 57.980 54.840 -0.619 0.000 0.752 373 L CB -1.261 40.075 42.059 -1.205 0.000 0.891 373 L HN 0.445 nan 8.230 nan 0.000 0.432 374 P HA -0.102 nan 4.420 nan 0.000 0.216 374 P C 1.595 178.840 177.300 -0.092 0.000 1.153 374 P CA 1.976 64.996 63.100 -0.133 0.000 0.848 374 P CB -0.199 31.442 31.700 -0.100 0.000 0.787 375 A N -0.519 122.261 122.820 -0.066 0.000 1.933 375 A HA -0.173 4.147 4.320 0.000 0.000 0.218 375 A C 2.117 179.695 177.584 -0.009 0.000 1.175 375 A CA 1.414 53.429 52.037 -0.037 0.000 0.628 375 A CB -1.671 17.314 19.000 -0.025 0.000 0.814 375 A HN 0.153 nan 8.150 nan 0.000 0.444 376 L N 0.051 121.282 121.223 0.013 0.000 2.017 376 L HA -0.113 4.227 4.340 0.000 0.000 0.208 376 L C 2.362 179.239 176.870 0.011 0.000 1.073 376 L CA 2.025 56.916 54.840 0.084 0.000 0.745 376 L CB -0.668 41.467 42.059 0.127 0.000 0.894 376 L HN 0.150 nan 8.230 nan 0.000 0.432 377 V N 0.086 119.955 119.914 -0.074 0.000 2.261 377 V HA -0.295 3.825 4.120 0.000 0.000 0.246 377 V C 2.349 178.364 176.094 -0.132 0.000 1.047 377 V CA 2.051 64.266 62.300 -0.142 0.000 1.015 377 V CB -0.872 30.833 31.823 -0.197 0.000 0.642 377 V HN 0.457 nan 8.190 nan 0.000 0.446 378 D N 0.411 120.751 120.400 -0.101 0.000 2.117 378 D HA -0.138 4.502 4.640 0.000 0.000 0.197 378 D C 2.239 178.495 176.300 -0.073 0.000 0.987 378 D CA 1.706 55.648 54.000 -0.097 0.000 0.829 378 D CB -0.385 40.371 40.800 -0.072 0.000 0.961 378 D HN 0.440 nan 8.370 nan 0.000 0.460 379 A N 0.687 123.495 122.820 -0.020 0.000 1.908 379 A HA -0.141 4.179 4.320 0.000 0.000 0.218 379 A C 2.423 180.053 177.584 0.077 0.000 1.181 379 A CA 1.031 53.091 52.037 0.037 0.000 0.627 379 A CB -0.749 18.296 19.000 0.075 0.000 0.818 379 A HN 0.198 nan 8.150 nan 0.000 0.445 380 L N -0.818 120.416 121.223 0.018 0.000 2.044 380 L HA -0.110 4.230 4.340 0.000 0.000 0.205 380 L C 2.515 179.310 176.870 -0.125 0.000 1.075 380 L CA 0.913 55.690 54.840 -0.104 0.000 0.747 380 L CB -0.459 41.432 42.059 -0.279 0.000 0.903 380 L HN 0.235 nan 8.230 nan 0.000 0.435 381 V N -0.465 119.296 119.914 -0.255 0.000 2.407 381 V HA -0.257 3.864 4.120 0.000 0.000 0.248 381 V C 1.501 177.342 176.094 -0.421 0.000 1.055 381 V CA 1.674 63.627 62.300 -0.577 0.000 1.049 381 V CB -0.458 31.062 31.823 -0.506 0.000 0.662 381 V HN 0.436 nan 8.190 nan 0.000 0.455 382 D N 0.095 120.388 120.400 -0.178 0.000 2.339 382 D HA 0.066 4.706 4.640 0.000 0.000 0.217 382 D C 1.206 177.507 176.300 0.002 0.000 1.050 382 D CA 0.414 54.366 54.000 -0.080 0.000 0.856 382 D CB 0.096 40.861 40.800 -0.060 0.000 0.922 382 D HN 0.579 nan 8.370 nan 0.000 0.518 383 S N 0.366 116.088 115.700 0.036 0.000 2.573 383 S HA -0.052 4.418 4.470 0.000 0.000 0.277 383 S C 1.250 175.915 174.600 0.108 0.000 1.346 383 S CA -0.338 57.913 58.200 0.085 0.000 1.034 383 S CB 1.941 65.210 63.200 0.114 0.000 0.879 383 S HN -0.095 nan 8.310 nan 0.000 0.528 384 Q N 0.848 120.700 119.800 0.087 0.000 2.224 384 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 384 Q C 1.961 178.014 176.000 0.089 0.000 0.970 384 Q CA 2.094 57.943 55.803 0.077 0.000 0.865 384 Q CB -0.397 28.373 28.738 0.053 0.000 0.922 384 Q HN 0.953 nan 8.270 nan 0.000 0.445 385 E N -1.273 118.988 120.200 0.102 0.000 2.051 385 E HA -0.257 4.093 4.350 0.000 0.000 0.192 385 E C 1.679 178.332 176.600 0.089 0.000 0.991 385 E CA 1.264 57.727 56.400 0.106 0.000 0.799 385 E CB -0.392 29.350 29.700 0.070 0.000 0.748 385 E HN 0.554 nan 8.360 nan 0.000 0.449 386 Y N 0.775 121.074 120.300 -0.002 0.000 2.128 386 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 386 Y C 2.099 178.013 175.900 0.024 0.000 1.154 386 Y CA 1.838 59.957 58.100 0.032 0.000 1.149 386 Y CB -0.677 37.837 38.460 0.090 0.000 0.976 386 Y HN 0.174 nan 8.280 nan 0.000 0.505 387 A N 0.143 123.132 122.820 0.281 0.000 1.883 387 A HA -0.232 4.088 4.320 0.000 0.000 0.217 387 A C 1.963 179.554 177.584 0.011 0.000 1.186 387 A CA 2.176 54.316 52.037 0.173 0.000 0.624 387 A CB -0.899 18.173 19.000 0.120 0.000 0.822 387 A HN 0.551 nan 8.150 nan 0.000 0.444 388 D N -1.830 118.543 120.400 -0.045 0.000 2.144 388 D HA -0.102 4.538 4.640 0.000 0.000 0.200 388 D C 1.582 177.663 176.300 -0.366 0.000 0.978 388 D CA 1.315 55.214 54.000 -0.169 0.000 0.833 388 D CB -0.269 40.436 40.800 -0.160 0.000 0.961 388 D HN 0.641 nan 8.370 nan 0.000 0.470 389 Y N -1.393 118.588 120.300 -0.532 0.000 2.347 389 Y HA 0.032 4.582 4.550 0.000 0.000 0.294 389 Y C 1.506 176.961 175.900 -0.743 0.000 1.117 389 Y CA 0.638 58.219 58.100 -0.864 0.000 1.184 389 Y CB 0.197 37.672 38.460 -1.641 0.000 1.047 389 Y HN -0.098 nan 8.280 nan 0.000 0.546 390 F N -2.230 117.609 119.950 -0.186 0.000 2.784 390 F HA 0.449 4.976 4.527 0.000 0.000 0.316 390 F C 1.681 177.433 175.800 -0.080 0.000 1.026 390 F CA 0.027 57.884 58.000 -0.238 0.000 1.188 390 F CB -0.513 38.090 39.000 -0.662 0.000 0.999 390 F HN -0.009 nan 8.300 nan 0.000 0.605 391 G N 1.331 110.203 108.800 0.120 0.000 2.582 391 G HA2 -0.303 3.657 3.960 0.000 0.000 0.288 391 G HA3 -0.303 3.657 3.960 0.000 0.000 0.288 391 G C 1.005 176.062 174.900 0.262 0.000 1.247 391 G CA 0.659 45.866 45.100 0.179 0.000 0.972 391 G HN 0.216 nan 8.290 nan 0.000 0.557 392 E N 0.777 121.080 120.200 0.172 0.000 2.250 392 E HA 0.048 4.398 4.350 0.000 0.000 0.192 392 E C 2.302 178.991 176.600 0.147 0.000 0.986 392 E CA 1.408 57.901 56.400 0.154 0.000 0.849 392 E CB 0.238 29.995 29.700 0.095 0.000 0.797 392 E HN 0.766 nan 8.360 nan 0.000 0.482 393 E N 0.010 120.292 120.200 0.136 0.000 2.434 393 E HA 0.085 4.435 4.350 0.000 0.000 0.207 393 E C -0.058 176.618 176.600 0.127 0.000 0.929 393 E CA 0.134 56.599 56.400 0.109 0.000 1.001 393 E CB 0.804 30.552 29.700 0.079 0.000 1.016 393 E HN -0.079 nan 8.360 nan 0.000 0.502 394 T N 2.190 116.841 114.554 0.162 0.000 2.806 394 T HA 0.226 4.577 4.350 0.000 0.000 0.290 394 T C 0.180 174.954 174.700 0.123 0.000 0.966 394 T CA -0.448 61.762 62.100 0.183 0.000 1.060 394 T CB 1.963 70.993 68.868 0.271 0.000 0.927 394 T HN -0.187 nan 8.240 nan 0.000 0.485 395 V N 6.771 126.747 119.914 0.103 0.000 2.599 395 V HA 0.088 4.209 4.120 0.000 0.000 0.300 395 V C -1.824 174.112 176.094 -0.264 0.000 1.034 395 V CA -1.356 60.934 62.300 -0.016 0.000 1.115 395 V CB -0.242 31.612 31.823 0.051 0.000 0.934 395 V HN 0.730 nan 8.190 nan 0.000 0.485 396 P HA 0.117 nan 4.420 nan 0.000 0.266 396 P C -1.106 175.813 177.300 -0.635 0.000 1.193 396 P CA 0.487 62.669 63.100 -1.530 0.000 0.770 396 P CB 0.134 31.224 31.700 -1.017 0.000 0.836 397 Y N -0.673 119.356 120.300 -0.451 0.000 2.581 397 Y HA 0.591 5.141 4.550 0.000 0.000 0.345 397 Y C -0.887 175.044 175.900 0.051 0.000 1.036 397 Y CA -1.773 56.298 58.100 -0.048 0.000 1.042 397 Y CB 0.718 39.232 38.460 0.091 0.000 1.289 397 Y HN 0.021 nan 8.280 nan 0.000 0.471 398 L N 3.892 125.278 121.223 0.272 0.000 2.455 398 L HA 0.365 4.706 4.340 0.000 0.000 0.272 398 L C 0.126 177.155 176.870 0.266 0.000 1.174 398 L CA 0.220 55.170 54.840 0.182 0.000 0.869 398 L CB 0.355 42.490 42.059 0.127 0.000 1.130 398 L HN 0.743 nan 8.230 nan 0.000 0.474 399 R N 0.000 120.588 120.500 0.146 0.000 2.786 399 R HA 0.000 4.340 4.340 0.000 0.000 0.208 399 R CA 0.000 56.181 56.100 0.136 0.000 0.921 399 R CB 0.000 30.310 30.300 0.017 0.000 0.687 399 R HN 0.000 nan 8.270 nan 0.000 0.535