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 1rj8_1_G DATA FIRST_RESID 248 DATA SEQUENCE PAVVHLQGQG SAIQVKNDLS GGVLNDWSRI TMNPKVFKLH PRSGELEVLV DATA SEQUENCE DGTYFIYSQV XXYYINFTDF ASYEVVVDEK PFLQcTRSIE TGKTNYNTcY DATA SEQUENCE TAGVCLLKAR QKIAVKMVHA DISINMSKHT TFFGAIRLGE AP 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 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P C 0.000 177.335 177.300 0.059 0.000 1.155 248 P CA 0.000 63.112 63.100 0.021 0.000 0.800 248 P CB 0.000 31.716 31.700 0.027 0.000 0.726 249 A N 1.213 124.083 122.820 0.083 0.000 2.327 249 A HA 0.800 5.122 4.320 0.003 0.000 0.283 249 A C 0.167 177.937 177.584 0.310 0.000 1.127 249 A CA -0.254 51.882 52.037 0.164 0.000 0.810 249 A CB 0.662 19.741 19.000 0.131 0.000 1.066 249 A HN 0.840 nan 8.150 nan 0.000 0.492 250 V N -0.245 119.840 119.914 0.287 0.000 3.078 250 V HA 0.890 5.012 4.120 0.003 0.000 0.311 250 V C -0.703 175.394 176.094 0.006 0.000 1.138 250 V CA -0.762 61.657 62.300 0.199 0.000 1.007 250 V CB 1.207 33.106 31.823 0.127 0.000 1.045 250 V HN 1.489 nan 8.190 nan 0.000 0.432 251 V N 1.895 121.630 119.914 -0.298 0.000 2.623 251 V HA 0.721 4.843 4.120 0.003 0.000 0.304 251 V C -1.582 174.340 176.094 -0.287 0.000 1.054 251 V CA -0.157 61.887 62.300 -0.428 0.000 0.882 251 V CB 1.815 33.069 31.823 -0.948 0.000 1.002 251 V HN 1.329 nan 8.190 nan 0.000 0.424 252 H N 6.009 124.936 119.070 -0.238 0.000 2.727 252 H HA 0.674 5.232 4.556 0.003 0.000 0.330 252 H C -1.202 174.017 175.328 -0.182 0.000 0.986 252 H CA -0.401 55.542 56.048 -0.175 0.000 1.251 252 H CB 1.386 31.131 29.762 -0.029 0.000 1.493 252 H HN 0.715 nan 8.280 nan 0.000 0.515 253 L N 4.677 125.539 121.223 -0.601 0.000 2.309 253 L HA 0.458 4.800 4.340 0.003 0.000 0.282 253 L C -0.191 176.489 176.870 -0.316 0.000 1.036 253 L CA -0.659 53.919 54.840 -0.438 0.000 0.806 253 L CB 1.691 43.327 42.059 -0.705 0.000 1.220 253 L HN 0.568 nan 8.230 nan 0.000 0.429 254 Q N 0.985 120.843 119.800 0.096 0.000 2.377 254 Q HA 0.453 4.795 4.340 0.003 0.000 0.271 254 Q C -0.049 176.238 176.000 0.479 0.000 1.077 254 Q CA -0.813 55.161 55.803 0.284 0.000 0.820 254 Q CB 2.546 31.399 28.738 0.192 0.000 1.347 254 Q HN 0.799 nan 8.270 nan 0.000 0.444 255 G N 0.601 109.656 108.800 0.425 0.000 2.554 255 G HA2 -0.050 3.912 3.960 0.003 0.000 0.238 255 G HA3 -0.050 3.912 3.960 0.003 0.000 0.238 255 G C 0.254 175.193 174.900 0.066 0.000 1.259 255 G CA 0.010 45.197 45.100 0.145 0.000 0.843 255 G HN 0.638 nan 8.290 nan 0.000 0.582 256 Q N 0.123 119.918 119.800 -0.010 0.000 2.384 256 Q HA 0.218 4.560 4.340 0.003 0.000 0.207 256 Q C 1.412 177.401 176.000 -0.018 0.000 0.904 256 Q CA 0.594 56.393 55.803 -0.006 0.000 0.933 256 Q CB 0.932 29.661 28.738 -0.015 0.000 1.077 256 Q HN 1.010 nan 8.270 nan 0.000 0.522 257 G N 0.929 109.711 108.800 -0.030 0.000 2.189 257 G HA2 -0.135 3.827 3.960 0.003 0.000 0.113 257 G HA3 -0.135 3.827 3.960 0.003 0.000 0.113 257 G C -0.235 174.656 174.900 -0.016 0.000 1.038 257 G CA -0.162 44.930 45.100 -0.013 0.000 0.704 257 G HN 0.137 nan 8.290 nan 0.000 0.490 258 S N -0.606 115.069 115.700 -0.041 0.000 2.648 258 S HA 0.870 5.342 4.470 0.003 0.000 0.305 258 S C 0.497 175.063 174.600 -0.056 0.000 1.094 258 S CA 0.052 58.227 58.200 -0.041 0.000 0.983 258 S CB 1.913 65.084 63.200 -0.047 0.000 1.101 258 S HN 1.599 nan 8.310 nan 0.000 0.514 259 A N 1.787 124.576 122.820 -0.050 0.000 2.409 259 A HA 0.579 4.901 4.320 0.003 0.000 0.267 259 A C -0.414 177.127 177.584 -0.073 0.000 1.127 259 A CA -0.176 51.822 52.037 -0.066 0.000 0.795 259 A CB -0.391 18.578 19.000 -0.051 0.000 1.061 259 A HN 0.749 nan 8.150 nan 0.000 0.502 260 I N 2.683 123.199 120.570 -0.089 0.000 2.389 260 I HA 0.174 4.346 4.170 0.003 0.000 0.288 260 I C -0.161 175.913 176.117 -0.071 0.000 0.999 260 I CA -0.221 61.025 61.300 -0.090 0.000 1.129 260 I CB 1.768 39.693 38.000 -0.125 0.000 1.288 260 I HN 0.719 nan 8.210 nan 0.000 0.444 261 Q N 4.954 124.720 119.800 -0.057 0.000 2.296 261 Q HA 0.202 4.544 4.340 0.003 0.000 0.257 261 Q C 0.985 176.958 176.000 -0.044 0.000 0.942 261 Q CA -0.415 55.363 55.803 -0.042 0.000 0.939 261 Q CB 2.534 31.251 28.738 -0.034 0.000 1.198 261 Q HN 0.562 nan 8.270 nan 0.000 0.429 262 V N 3.916 123.808 119.914 -0.036 0.000 2.282 262 V HA -0.356 3.766 4.120 0.003 0.000 0.249 262 V C 2.103 178.175 176.094 -0.037 0.000 1.057 262 V CA 2.591 64.867 62.300 -0.039 0.000 1.032 262 V CB -0.483 31.328 31.823 -0.020 0.000 0.645 262 V HN 0.813 nan 8.190 nan 0.000 0.447 263 K N -0.476 119.908 120.400 -0.027 0.000 2.418 263 K HA -0.015 4.307 4.320 0.003 0.000 0.195 263 K C 1.295 177.878 176.600 -0.028 0.000 1.035 263 K CA 1.233 57.504 56.287 -0.025 0.000 1.003 263 K CB -0.129 32.360 32.500 -0.019 0.000 0.793 263 K HN 0.406 nan 8.250 nan 0.000 0.494 264 N N 0.582 119.263 118.700 -0.032 0.000 2.250 264 N HA 0.009 4.751 4.740 0.003 0.000 0.190 264 N C 0.094 175.582 175.510 -0.038 0.000 1.116 264 N CA 0.461 53.492 53.050 -0.031 0.000 0.881 264 N CB 0.746 39.215 38.487 -0.029 0.000 1.006 264 N HN 0.254 nan 8.380 nan 0.000 0.491 265 D N -0.153 120.219 120.400 -0.047 0.000 2.473 265 D HA 0.223 4.865 4.640 0.003 0.000 0.242 265 D C 0.463 176.724 176.300 -0.066 0.000 1.106 265 D CA 0.151 54.117 54.000 -0.058 0.000 0.854 265 D CB 1.551 42.308 40.800 -0.071 0.000 1.192 265 D HN 0.091 nan 8.370 nan 0.000 0.503 266 L N 0.513 121.698 121.223 -0.064 0.000 2.322 266 L HA 0.454 4.796 4.340 0.003 0.000 0.269 266 L C 0.004 176.844 176.870 -0.050 0.000 1.012 266 L CA -0.656 54.143 54.840 -0.068 0.000 0.815 266 L CB 2.092 44.104 42.059 -0.079 0.000 1.295 266 L HN -0.345 nan 8.230 nan 0.000 0.438 267 S N 0.659 116.331 115.700 -0.047 0.000 2.420 267 S HA 0.415 4.887 4.470 0.003 0.000 0.313 267 S C 0.770 175.349 174.600 -0.035 0.000 1.079 267 S CA 0.017 58.195 58.200 -0.036 0.000 1.104 267 S CB 1.067 64.249 63.200 -0.030 0.000 0.969 267 S HN 1.020 nan 8.310 nan 0.000 0.471 268 G N 2.251 111.032 108.800 -0.032 0.000 2.258 268 G HA2 -0.130 3.832 3.960 0.003 0.000 0.274 268 G HA3 -0.130 3.832 3.960 0.003 0.000 0.274 268 G C 1.011 175.888 174.900 -0.038 0.000 1.021 268 G CA 0.368 45.449 45.100 -0.031 0.000 0.798 268 G HN 1.837 nan 8.290 nan 0.000 0.507 269 G N -3.122 105.652 108.800 -0.043 0.000 2.179 269 G HA2 -0.046 3.916 3.960 0.003 0.000 0.260 269 G HA3 -0.046 3.916 3.960 0.003 0.000 0.260 269 G C 0.403 175.265 174.900 -0.063 0.000 0.977 269 G CA 0.508 45.578 45.100 -0.050 0.000 0.641 269 G HN 1.666 nan 8.290 nan 0.000 0.533 270 V N 2.461 122.337 119.914 -0.063 0.000 2.432 270 V HA 0.437 4.559 4.120 0.003 0.000 0.271 270 V C 1.223 177.258 176.094 -0.099 0.000 1.046 270 V CA -0.578 61.682 62.300 -0.066 0.000 0.945 270 V CB 1.363 33.162 31.823 -0.039 0.000 0.992 270 V HN 0.335 nan 8.190 nan 0.000 0.471 271 L N 5.944 127.088 121.223 -0.132 0.000 2.455 271 L HA 0.256 4.598 4.340 0.003 0.000 0.272 271 L C 1.037 177.756 176.870 -0.252 0.000 1.174 271 L CA 0.019 54.701 54.840 -0.263 0.000 0.869 271 L CB 0.269 42.124 42.059 -0.340 0.000 1.130 271 L HN 0.913 nan 8.230 nan 0.000 0.474 272 N N 0.209 118.680 118.700 -0.382 0.000 2.082 272 N HA -0.037 4.705 4.740 0.003 0.000 0.228 272 N C -0.021 175.330 175.510 -0.266 0.000 1.341 272 N CA -0.239 52.683 53.050 -0.214 0.000 0.873 272 N CB 0.243 38.682 38.487 -0.080 0.000 1.137 272 N HN 0.443 nan 8.380 nan 0.000 0.505 273 D N 0.813 120.924 120.400 -0.482 0.000 3.139 273 D HA 0.184 4.826 4.640 0.003 0.000 0.268 273 D C -1.068 175.077 176.300 -0.259 0.000 1.322 273 D CA -0.331 53.496 54.000 -0.289 0.000 0.940 273 D CB -0.441 40.209 40.800 -0.250 0.000 1.050 273 D HN 0.183 nan 8.370 nan 0.000 0.503 274 W N 0.572 121.872 121.300 0.001 0.000 2.376 274 W HA 0.302 4.963 4.660 0.003 0.000 0.322 274 W C 0.826 177.344 176.519 -0.001 0.000 1.160 274 W CA -1.036 56.312 57.345 0.003 0.000 1.218 274 W CB 1.251 30.724 29.460 0.022 0.000 1.205 274 W HN -0.061 nan 8.180 nan 0.000 0.559 275 S N 3.421 119.301 115.700 0.300 0.000 2.422 275 S HA 0.282 4.754 4.470 0.003 0.000 0.298 275 S C 0.138 174.811 174.600 0.122 0.000 1.118 275 S CA -1.002 57.295 58.200 0.162 0.000 1.083 275 S CB 0.177 63.452 63.200 0.125 0.000 0.971 275 S HN 0.521 nan 8.310 nan 0.000 0.478 276 R N 5.761 126.308 120.500 0.078 0.000 2.891 276 R HA 0.251 4.593 4.340 0.003 0.000 0.248 276 R C 1.099 177.419 176.300 0.033 0.000 1.439 276 R CA -0.223 55.894 56.100 0.028 0.000 1.288 276 R CB -0.712 29.597 30.300 0.016 0.000 1.212 276 R HN 0.815 nan 8.270 nan 0.000 0.605 277 I N -1.133 119.466 120.570 0.048 0.000 2.233 277 I HA 0.007 4.179 4.170 0.003 0.000 0.243 277 I C 0.682 176.826 176.117 0.046 0.000 1.093 277 I CA 0.636 61.972 61.300 0.060 0.000 1.380 277 I CB 0.052 38.108 38.000 0.094 0.000 1.067 277 I HN 0.363 nan 8.210 nan 0.000 0.413 278 T N 1.680 116.260 114.554 0.042 0.000 2.881 278 T HA 0.627 4.979 4.350 0.003 0.000 0.290 278 T C -0.975 173.723 174.700 -0.004 0.000 1.000 278 T CA -0.594 61.523 62.100 0.029 0.000 0.978 278 T CB 1.266 70.156 68.868 0.038 0.000 0.997 278 T HN 0.335 nan 8.240 nan 0.000 0.443 279 M N 5.157 124.763 119.600 0.010 0.000 2.296 279 M HA 0.372 4.854 4.480 0.003 0.000 0.268 279 M C -1.613 174.739 176.300 0.088 0.000 1.048 279 M CA -0.561 54.745 55.300 0.010 0.000 0.966 279 M CB 1.410 33.998 32.600 -0.020 0.000 1.912 279 M HN 0.652 nan 8.290 nan 0.000 0.484 280 N N 5.936 124.745 118.700 0.183 0.000 2.405 280 N HA 0.301 5.043 4.740 0.003 0.000 0.260 280 N C -2.048 173.561 175.510 0.164 0.000 1.152 280 N CA -1.123 52.033 53.050 0.177 0.000 0.948 280 N CB 1.163 39.781 38.487 0.218 0.000 1.111 280 N HN 0.320 nan 8.380 nan 0.000 0.485 281 P HA -0.069 nan 4.420 nan 0.000 0.229 281 P C 0.166 177.482 177.300 0.026 0.000 1.160 281 P CA 1.074 64.208 63.100 0.057 0.000 0.777 281 P CB 0.264 31.983 31.700 0.032 0.000 0.814 282 K N -0.920 119.490 120.400 0.017 0.000 2.366 282 K HA 0.049 4.371 4.320 0.003 0.000 0.198 282 K C 1.366 177.929 176.600 -0.061 0.000 1.044 282 K CA 0.749 57.027 56.287 -0.015 0.000 0.973 282 K CB -0.001 32.493 32.500 -0.009 0.000 0.767 282 K HN 0.071 nan 8.250 nan 0.000 0.475 283 V N -0.341 119.511 119.914 -0.103 0.000 3.250 283 V HA 0.163 4.285 4.120 0.003 0.000 0.240 283 V C -0.158 175.632 176.094 -0.507 0.000 1.275 283 V CA 0.278 62.382 62.300 -0.326 0.000 1.206 283 V CB 0.284 31.830 31.823 -0.461 0.000 0.976 283 V HN -0.014 nan 8.190 nan 0.000 0.467 284 F N 0.917 120.870 119.950 0.005 0.000 2.532 284 F HA 0.670 5.199 4.527 0.004 0.000 0.321 284 F C -0.097 175.674 175.800 -0.048 0.000 1.089 284 F CA -0.981 56.997 58.000 -0.036 0.000 0.926 284 F CB 1.719 40.683 39.000 -0.060 0.000 1.168 284 F HN -0.181 nan 8.300 nan 0.000 0.459 285 K N 3.014 123.497 120.400 0.138 0.000 2.378 285 K HA 0.708 5.030 4.320 0.003 0.000 0.252 285 K C -2.138 174.472 176.600 0.017 0.000 0.931 285 K CA -0.859 55.439 56.287 0.018 0.000 0.794 285 K CB 2.056 34.513 32.500 -0.073 0.000 1.181 285 K HN 0.634 nan 8.250 nan 0.000 0.425 286 L N 4.626 125.833 121.223 -0.027 0.000 2.287 286 L HA 0.355 4.697 4.340 0.003 0.000 0.287 286 L C -1.091 175.767 176.870 -0.021 0.000 1.022 286 L CA -0.165 54.693 54.840 0.029 0.000 0.814 286 L CB 0.971 43.052 42.059 0.036 0.000 1.217 286 L HN 0.684 nan 8.230 nan 0.000 0.420 287 H N 6.630 125.741 119.070 0.068 0.000 2.782 287 H HA 0.206 4.764 4.556 0.003 0.000 0.285 287 H C -1.882 173.492 175.328 0.077 0.000 1.093 287 H CA -1.478 54.607 56.048 0.060 0.000 1.410 287 H CB 1.013 30.806 29.762 0.051 0.000 1.439 287 H HN 0.549 nan 8.280 nan 0.000 0.469 288 P HA -0.074 nan 4.420 nan 0.000 0.217 288 P C 1.742 179.098 177.300 0.092 0.000 1.151 288 P CA 0.836 64.004 63.100 0.114 0.000 0.828 288 P CB 0.424 32.166 31.700 0.070 0.000 0.788 289 R N 0.178 120.729 120.500 0.085 0.000 2.088 289 R HA -0.099 4.243 4.340 0.003 0.000 0.232 289 R C 2.454 178.783 176.300 0.048 0.000 1.136 289 R CA 2.422 58.553 56.100 0.052 0.000 0.926 289 R CB -1.102 29.227 30.300 0.047 0.000 0.837 289 R HN 0.288 nan 8.270 nan 0.000 0.429 290 S N -1.072 114.669 115.700 0.068 0.000 2.489 290 S HA 0.029 4.501 4.470 0.003 0.000 0.228 290 S C 1.424 176.064 174.600 0.067 0.000 0.995 290 S CA 0.738 58.961 58.200 0.039 0.000 0.934 290 S CB 0.343 63.542 63.200 -0.001 0.000 0.771 290 S HN 0.616 nan 8.310 nan 0.000 0.522 291 G N 0.932 109.813 108.800 0.136 0.000 2.143 291 G HA2 -0.246 3.716 3.960 0.003 0.000 0.248 291 G HA3 -0.246 3.716 3.960 0.003 0.000 0.248 291 G C -0.350 174.713 174.900 0.272 0.000 0.991 291 G CA 0.201 45.441 45.100 0.233 0.000 0.689 291 G HN 0.632 nan 8.290 nan 0.000 0.522 292 E N -0.470 119.850 120.200 0.200 0.000 2.146 292 E HA 0.477 4.829 4.350 0.003 0.000 0.282 292 E C -0.215 176.532 176.600 0.245 0.000 0.989 292 E CA -0.908 55.591 56.400 0.164 0.000 0.799 292 E CB 1.648 31.343 29.700 -0.008 0.000 1.088 292 E HN 0.154 nan 8.360 nan 0.000 0.397 293 L N 3.836 125.191 121.223 0.220 0.000 2.302 293 L HA 0.155 4.497 4.340 0.003 0.000 0.285 293 L C -0.180 176.763 176.870 0.121 0.000 1.090 293 L CA 0.156 55.069 54.840 0.122 0.000 0.866 293 L CB 0.387 42.384 42.059 -0.104 0.000 1.244 293 L HN 0.471 nan 8.230 nan 0.000 0.435 294 E N 3.663 123.973 120.200 0.183 0.000 2.229 294 E HA 0.368 4.720 4.350 0.003 0.000 0.283 294 E C -0.665 175.972 176.600 0.062 0.000 1.030 294 E CA -0.721 55.755 56.400 0.126 0.000 0.836 294 E CB 1.211 31.054 29.700 0.239 0.000 1.068 294 E HN 0.542 nan 8.360 nan 0.000 0.401 295 V N 3.066 122.941 119.914 -0.066 0.000 2.649 295 V HA 0.193 4.315 4.120 0.003 0.000 0.292 295 V C 0.735 176.754 176.094 -0.125 0.000 1.055 295 V CA -0.207 61.964 62.300 -0.215 0.000 1.023 295 V CB 1.113 32.647 31.823 -0.480 0.000 0.992 295 V HN 0.799 nan 8.190 nan 0.000 0.480 296 L N 3.249 124.391 121.223 -0.135 0.000 2.609 296 L HA 0.362 4.704 4.340 0.003 0.000 0.230 296 L C 0.169 177.009 176.870 -0.050 0.000 1.087 296 L CA 0.310 55.108 54.840 -0.070 0.000 0.874 296 L CB 0.709 42.728 42.059 -0.066 0.000 1.114 296 L HN 0.583 nan 8.230 nan 0.000 0.488 297 V N -1.124 118.764 119.914 -0.044 0.000 2.914 297 V HA 0.314 4.436 4.120 0.003 0.000 0.314 297 V C -0.712 175.421 176.094 0.065 0.000 1.084 297 V CA -1.109 61.189 62.300 -0.004 0.000 0.963 297 V CB 2.309 34.117 31.823 -0.024 0.000 1.025 297 V HN -0.061 nan 8.190 nan 0.000 0.432 298 D N 1.323 121.753 120.400 0.051 0.000 2.346 298 D HA 0.528 5.170 4.640 0.003 0.000 0.236 298 D C 0.488 176.853 176.300 0.108 0.000 1.259 298 D CA 1.340 55.391 54.000 0.086 0.000 0.898 298 D CB 0.818 41.638 40.800 0.033 0.000 1.178 298 D HN 1.078 nan 8.370 nan 0.000 0.457 299 G N -1.208 107.663 108.800 0.118 0.000 2.356 299 G HA2 0.256 4.218 3.960 0.003 0.000 0.300 299 G HA3 0.256 4.218 3.960 0.003 0.000 0.300 299 G C -1.258 173.583 174.900 -0.099 0.000 1.331 299 G CA -0.863 44.174 45.100 -0.105 0.000 0.905 299 G HN 0.369 nan 8.290 nan 0.000 0.587 300 T N 1.063 115.485 114.554 -0.220 0.000 2.749 300 T HA 0.569 4.921 4.350 0.003 0.000 0.295 300 T C -1.093 173.481 174.700 -0.211 0.000 0.936 300 T CA 0.443 62.486 62.100 -0.095 0.000 1.060 300 T CB 0.365 69.207 68.868 -0.044 0.000 0.904 300 T HN 0.364 nan 8.240 nan 0.000 0.500 301 Y N 1.843 122.207 120.300 0.107 0.000 2.361 301 Y HA 0.482 5.034 4.550 0.003 0.000 0.337 301 Y C -0.332 175.719 175.900 0.252 0.000 0.965 301 Y CA -1.469 56.732 58.100 0.167 0.000 1.091 301 Y CB 1.259 39.792 38.460 0.122 0.000 1.182 301 Y HN 0.624 nan 8.280 nan 0.000 0.450 302 F N 5.272 125.394 119.950 0.287 0.000 2.424 302 F HA 0.589 5.117 4.527 0.003 0.000 0.356 302 F C -0.690 175.300 175.800 0.318 0.000 1.110 302 F CA -0.989 57.184 58.000 0.288 0.000 1.161 302 F CB 0.176 39.324 39.000 0.247 0.000 1.115 302 F HN 0.302 nan 8.300 nan 0.000 0.507 303 I N 7.796 128.241 120.570 -0.208 0.000 2.433 303 I HA 0.338 4.510 4.170 0.003 0.000 0.292 303 I C -1.165 174.783 176.117 -0.283 0.000 1.001 303 I CA -0.996 60.218 61.300 -0.145 0.000 1.119 303 I CB 1.592 39.647 38.000 0.092 0.000 1.289 303 I HN 0.589 nan 8.210 nan 0.000 0.438 304 Y N 3.466 123.648 120.300 -0.196 0.000 2.609 304 Y HA 0.866 5.418 4.550 0.003 0.000 0.342 304 Y C -0.703 175.181 175.900 -0.027 0.000 1.058 304 Y CA -1.180 56.800 58.100 -0.199 0.000 1.055 304 Y CB 1.714 40.141 38.460 -0.054 0.000 1.292 304 Y HN 0.546 nan 8.280 nan 0.000 0.476 305 S N 1.372 117.040 115.700 -0.053 0.000 2.537 305 S HA 0.548 5.020 4.470 0.003 0.000 0.271 305 S C -1.807 172.582 174.600 -0.351 0.000 1.148 305 S CA -0.890 57.237 58.200 -0.122 0.000 0.868 305 S CB 2.082 65.220 63.200 -0.103 0.000 1.115 305 S HN 1.035 nan 8.310 nan 0.000 0.461 306 Q N 1.666 121.119 119.800 -0.578 0.000 2.271 306 Q HA 0.705 5.047 4.340 0.003 0.000 0.268 306 Q C -1.724 173.973 176.000 -0.506 0.000 1.021 306 Q CA -0.644 54.819 55.803 -0.567 0.000 0.802 306 Q CB 2.034 30.206 28.738 -0.943 0.000 1.282 306 Q HN 0.742 nan 8.270 nan 0.000 0.431 311 Y N 5.989 126.326 120.300 0.062 0.000 2.526 311 Y HA 0.148 4.700 4.550 0.004 0.000 0.330 311 Y C 1.090 176.807 175.900 -0.305 0.000 1.156 311 Y CA 0.084 58.148 58.100 -0.060 0.000 1.419 311 Y CB 0.441 38.944 38.460 0.072 0.000 1.250 311 Y HN 0.503 nan 8.280 nan 0.000 0.540 312 I N 1.060 121.502 120.570 -0.213 0.000 3.443 312 I HA 0.069 4.241 4.170 0.003 0.000 0.277 312 I C 0.439 176.450 176.117 -0.177 0.000 1.169 312 I CA 0.574 61.483 61.300 -0.652 0.000 1.419 312 I CB -0.163 37.436 38.000 -0.668 0.000 1.331 312 I HN 0.593 nan 8.210 nan 0.000 0.458 313 N N 0.339 119.051 118.700 0.020 0.000 2.367 313 N HA 0.431 5.173 4.740 0.003 0.000 0.278 313 N C -1.667 173.933 175.510 0.149 0.000 1.117 313 N CA -0.274 52.794 53.050 0.030 0.000 0.867 313 N CB 2.524 41.002 38.487 -0.015 0.000 1.649 313 N HN -0.060 nan 8.380 nan 0.000 0.479 314 F N -1.074 118.809 119.950 -0.112 0.000 2.877 314 F HA 0.547 5.075 4.527 0.003 0.000 0.319 314 F C -1.509 174.197 175.800 -0.156 0.000 1.174 314 F CA -0.706 57.194 58.000 -0.166 0.000 0.903 314 F CB 1.282 40.119 39.000 -0.273 0.000 1.357 314 F HN 0.056 nan 8.300 nan 0.000 0.472 315 T N 1.665 116.201 114.554 -0.030 0.000 2.809 315 T HA 0.440 4.792 4.350 0.003 0.000 0.284 315 T C -0.448 174.171 174.700 -0.136 0.000 0.992 315 T CA 0.404 62.423 62.100 -0.135 0.000 0.957 315 T CB 1.302 70.090 68.868 -0.133 0.000 0.942 315 T HN 0.961 nan 8.240 nan 0.000 0.439 316 D N 1.828 122.176 120.400 -0.086 0.000 4.286 316 D HA -0.200 4.442 4.640 0.003 0.000 0.203 316 D C -0.205 176.226 176.300 0.218 0.000 1.071 316 D CA 2.702 56.709 54.000 0.012 0.000 2.291 316 D CB -1.076 39.687 40.800 -0.062 0.000 1.164 316 D HN 0.653 nan 8.370 nan 0.000 0.407 317 F N -0.979 119.010 119.950 0.065 0.000 2.628 317 F HA 0.804 5.332 4.527 0.003 0.000 0.309 317 F C -0.887 174.792 175.800 -0.203 0.000 1.108 317 F CA -0.652 57.371 58.000 0.039 0.000 0.971 317 F CB 1.342 40.330 39.000 -0.020 0.000 1.279 317 F HN 0.227 nan 8.300 nan 0.000 0.441 318 A N 1.891 124.470 122.820 -0.403 0.000 2.337 318 A HA 0.889 5.211 4.320 0.003 0.000 0.329 318 A C -0.865 176.672 177.584 -0.077 0.000 1.146 318 A CA -0.719 50.998 52.037 -0.534 0.000 0.800 318 A CB 1.415 19.439 19.000 -1.628 0.000 1.220 318 A HN 0.832 nan 8.150 nan 0.000 0.472 319 S N 0.075 115.927 115.700 0.253 0.000 2.541 319 S HA 0.706 5.178 4.470 0.003 0.000 0.280 319 S C -1.305 173.379 174.600 0.140 0.000 1.112 319 S CA -0.390 57.910 58.200 0.166 0.000 0.925 319 S CB 1.267 64.557 63.200 0.151 0.000 1.067 319 S HN 0.891 nan 8.310 nan 0.000 0.479 320 Y N 0.053 120.381 120.300 0.047 0.000 2.602 320 Y HA 0.844 5.396 4.550 0.004 0.000 0.342 320 Y C -0.801 175.056 175.900 -0.072 0.000 1.029 320 Y CA -1.072 57.005 58.100 -0.037 0.000 1.080 320 Y CB 1.034 39.468 38.460 -0.043 0.000 1.284 320 Y HN 0.520 nan 8.280 nan 0.000 0.485 321 E N 1.317 121.582 120.200 0.108 0.000 2.248 321 E HA 0.520 4.872 4.350 0.003 0.000 0.267 321 E C -1.576 175.075 176.600 0.084 0.000 0.877 321 E CA -1.261 55.137 56.400 -0.002 0.000 0.759 321 E CB 2.901 32.587 29.700 -0.024 0.000 1.182 321 E HN 0.564 nan 8.360 nan 0.000 0.418 322 V N 3.765 123.700 119.914 0.035 0.000 2.408 322 V HA 0.159 4.281 4.120 0.003 0.000 0.267 322 V C 0.146 176.295 176.094 0.092 0.000 1.047 322 V CA -0.431 61.893 62.300 0.040 0.000 0.937 322 V CB 0.517 32.382 31.823 0.070 0.000 0.999 322 V HN 0.442 nan 8.190 nan 0.000 0.472 323 V N 3.937 123.885 119.914 0.057 0.000 2.769 323 V HA 0.831 4.953 4.120 0.003 0.000 0.312 323 V C -0.455 175.676 176.094 0.061 0.000 1.058 323 V CA -0.708 61.631 62.300 0.066 0.000 0.952 323 V CB 2.054 33.890 31.823 0.022 0.000 1.019 323 V HN 0.402 nan 8.190 nan 0.000 0.445 324 V N 3.089 123.026 119.914 0.038 0.000 2.409 324 V HA 0.476 4.598 4.120 0.003 0.000 0.290 324 V C -0.350 175.733 176.094 -0.019 0.000 1.017 324 V CA -0.306 61.988 62.300 -0.011 0.000 0.841 324 V CB 0.878 32.653 31.823 -0.080 0.000 1.003 324 V HN 1.054 nan 8.190 nan 0.000 0.426 325 D N 3.753 124.140 120.400 -0.022 0.000 2.708 325 D HA -0.208 4.434 4.640 0.003 0.000 0.236 325 D C 0.917 177.207 176.300 -0.015 0.000 1.146 325 D CA 1.423 55.408 54.000 -0.024 0.000 0.662 325 D CB -0.719 40.064 40.800 -0.028 0.000 1.059 325 D HN 1.057 nan 8.370 nan 0.000 0.428 326 E N -2.916 117.278 120.200 -0.009 0.000 3.916 326 E HA -0.283 4.069 4.350 0.003 0.000 0.331 326 E C 0.491 177.092 176.600 0.001 0.000 0.729 326 E CA 1.348 57.744 56.400 -0.007 0.000 1.222 326 E CB -0.726 28.966 29.700 -0.013 0.000 1.633 326 E HN 0.485 nan 8.360 nan 0.000 0.437 327 K N 1.527 121.933 120.400 0.009 0.000 2.183 327 K HA 0.320 4.642 4.320 0.003 0.000 0.274 327 K C -2.704 173.924 176.600 0.048 0.000 1.009 327 K CA -2.279 54.021 56.287 0.022 0.000 0.888 327 K CB 1.077 33.589 32.500 0.019 0.000 1.078 327 K HN -0.279 nan 8.250 nan 0.000 0.459 328 P HA -0.021 nan 4.420 nan 0.000 0.268 328 P C -0.870 176.519 177.300 0.148 0.000 1.204 328 P CA 0.011 63.149 63.100 0.064 0.000 0.768 328 P CB 0.339 32.051 31.700 0.021 0.000 0.842 329 F N 4.132 124.067 119.950 -0.025 0.000 2.537 329 F HA 0.354 4.883 4.527 0.003 0.000 0.275 329 F C -0.408 175.374 175.800 -0.029 0.000 0.947 329 F CA 0.667 58.657 58.000 -0.018 0.000 1.238 329 F CB -0.008 38.987 39.000 -0.009 0.000 1.071 329 F HN 0.041 nan 8.300 nan 0.000 0.749 330 L N 1.418 122.463 121.223 -0.298 0.000 2.341 330 L HA 0.531 4.873 4.340 0.003 0.000 0.267 330 L C -0.874 175.844 176.870 -0.252 0.000 1.009 330 L CA -0.745 53.857 54.840 -0.397 0.000 0.819 330 L CB 2.005 43.778 42.059 -0.477 0.000 1.323 330 L HN 0.073 nan 8.230 nan 0.000 0.425 331 Q N 0.904 120.542 119.800 -0.269 0.000 2.372 331 Q HA 0.527 4.869 4.340 0.003 0.000 0.273 331 Q C -1.923 173.855 176.000 -0.371 0.000 1.078 331 Q CA -0.513 55.114 55.803 -0.295 0.000 0.806 331 Q CB 2.812 31.441 28.738 -0.182 0.000 1.332 331 Q HN 0.739 nan 8.270 nan 0.000 0.435 332 c N 2.566 120.817 118.600 -0.582 0.000 2.396 332 c HA 0.820 5.392 4.570 0.003 0.000 0.321 332 c C -0.910 173.038 174.090 -0.237 0.000 1.233 332 c CA 0.106 56.144 56.329 -0.485 0.000 1.440 332 c CB 1.199 43.225 42.510 -0.807 0.000 2.110 332 c HN 0.872 nan 8.230 nan 0.000 0.473 333 T N 6.030 120.554 114.554 -0.050 0.000 2.886 333 T HA 0.658 5.010 4.350 0.003 0.000 0.292 333 T C -0.778 173.987 174.700 0.108 0.000 1.012 333 T CA -0.634 61.499 62.100 0.055 0.000 0.982 333 T CB 1.301 70.184 68.868 0.024 0.000 1.018 333 T HN 0.664 nan 8.240 nan 0.000 0.451 334 R N 1.072 121.625 120.500 0.089 0.000 2.888 334 R HA 0.856 5.198 4.340 0.003 0.000 0.266 334 R C -0.738 175.658 176.300 0.160 0.000 1.020 334 R CA -0.826 55.346 56.100 0.120 0.000 0.963 334 R CB 2.078 32.496 30.300 0.197 0.000 1.197 334 R HN 0.626 nan 8.270 nan 0.000 0.481 335 S N 0.216 116.101 115.700 0.309 0.000 2.671 335 S HA 0.724 5.196 4.470 0.003 0.000 0.299 335 S C -0.774 174.050 174.600 0.373 0.000 1.116 335 S CA -0.705 57.724 58.200 0.381 0.000 0.912 335 S CB 1.953 65.284 63.200 0.218 0.000 1.130 335 S HN 0.557 nan 8.310 nan 0.000 0.501 336 I N 1.631 122.318 120.570 0.194 0.000 2.743 336 I HA 0.302 4.474 4.170 0.003 0.000 0.292 336 I C -1.351 174.738 176.117 -0.046 0.000 1.343 336 I CA -0.710 60.562 61.300 -0.046 0.000 1.038 336 I CB 1.830 39.519 38.000 -0.518 0.000 1.311 336 I HN 0.837 nan 8.210 nan 0.000 0.426 337 E N 4.759 124.930 120.200 -0.048 0.000 2.331 337 E HA 0.293 4.646 4.350 0.003 0.000 0.272 337 E C -0.741 175.816 176.600 -0.072 0.000 1.036 337 E CA -0.550 55.827 56.400 -0.038 0.000 0.864 337 E CB 0.818 30.507 29.700 -0.019 0.000 1.035 337 E HN 0.498 nan 8.360 nan 0.000 0.408 338 T N 3.314 117.834 114.554 -0.057 0.000 2.709 338 T HA 0.186 4.538 4.350 0.003 0.000 0.269 338 T C 1.256 175.915 174.700 -0.068 0.000 1.008 338 T CA 1.055 63.115 62.100 -0.066 0.000 1.194 338 T CB -0.146 68.697 68.868 -0.043 0.000 0.986 338 T HN 0.920 nan 8.240 nan 0.000 0.508 339 G N 3.057 111.804 108.800 -0.087 0.000 2.320 339 G HA2 -0.280 3.682 3.960 0.003 0.000 0.242 339 G HA3 -0.280 3.682 3.960 0.003 0.000 0.242 339 G C 0.320 175.175 174.900 -0.074 0.000 1.033 339 G CA 0.463 45.519 45.100 -0.073 0.000 0.620 339 G HN 0.802 nan 8.290 nan 0.000 0.517 340 K N 1.641 121.995 120.400 -0.077 0.000 2.230 340 K HA 0.457 4.779 4.320 0.003 0.000 0.253 340 K C 0.708 177.257 176.600 -0.084 0.000 1.008 340 K CA 0.552 56.799 56.287 -0.067 0.000 0.910 340 K CB 0.251 32.720 32.500 -0.052 0.000 0.994 340 K HN 0.380 nan 8.250 nan 0.000 0.495 341 T N 0.587 115.109 114.554 -0.053 0.000 2.749 341 T HA 0.229 4.581 4.350 0.003 0.000 0.287 341 T C -0.391 174.328 174.700 0.032 0.000 0.970 341 T CA -0.835 61.253 62.100 -0.020 0.000 0.980 341 T CB 0.716 69.556 68.868 -0.046 0.000 0.924 341 T HN 0.500 nan 8.240 nan 0.000 0.456 342 N N 3.555 122.296 118.700 0.068 0.000 2.851 342 N HA 0.244 4.986 4.740 0.003 0.000 0.248 342 N C -1.691 174.070 175.510 0.418 0.000 1.221 342 N CA -0.655 52.506 53.050 0.185 0.000 0.847 342 N CB -0.030 38.510 38.487 0.087 0.000 1.150 342 N HN 0.584 nan 8.380 nan 0.000 0.507 343 Y N 1.580 121.980 120.300 0.167 0.000 2.436 343 Y HA 0.346 4.898 4.550 0.003 0.000 0.336 343 Y C 0.728 176.860 175.900 0.388 0.000 1.049 343 Y CA -0.302 57.938 58.100 0.234 0.000 1.294 343 Y CB 0.345 38.927 38.460 0.203 0.000 1.179 343 Y HN 0.368 nan 8.280 nan 0.000 0.520 344 N N 1.656 120.710 118.700 0.589 0.000 2.493 344 N HA 0.070 4.812 4.740 0.003 0.000 0.279 344 N C -1.502 174.263 175.510 0.425 0.000 1.082 344 N CA -0.442 52.900 53.050 0.487 0.000 0.963 344 N CB 1.539 40.301 38.487 0.459 0.000 1.627 344 N HN 0.547 nan 8.380 nan 0.000 0.499 345 T N 0.546 115.250 114.554 0.250 0.000 2.761 345 T HA 0.302 4.654 4.350 0.003 0.000 0.296 345 T C 0.374 175.124 174.700 0.085 0.000 0.934 345 T CA -0.503 61.657 62.100 0.100 0.000 1.091 345 T CB 0.230 69.094 68.868 -0.006 0.000 0.896 345 T HN 0.451 nan 8.240 nan 0.000 0.515 346 c N 6.143 124.736 118.600 -0.012 0.000 2.206 346 c HA 0.506 5.078 4.570 0.003 0.000 0.324 346 c C -0.504 173.664 174.090 0.130 0.000 1.120 346 c CA -1.011 55.346 56.329 0.047 0.000 1.546 346 c CB -1.871 40.597 42.510 -0.069 0.000 2.023 346 c HN 0.942 nan 8.230 nan 0.000 0.448 347 Y N 4.123 124.445 120.300 0.036 0.000 2.323 347 Y HA 0.620 5.172 4.550 0.003 0.000 0.331 347 Y C 0.439 176.373 175.900 0.055 0.000 1.092 347 Y CA 0.401 58.537 58.100 0.060 0.000 1.150 347 Y CB 1.349 39.859 38.460 0.083 0.000 1.200 347 Y HN 0.603 nan 8.280 nan 0.000 0.472 348 T N 3.960 118.301 114.554 -0.355 0.000 2.868 348 T HA 0.871 5.223 4.350 0.003 0.000 0.306 348 T C -1.827 172.621 174.700 -0.419 0.000 1.224 348 T CA -0.097 61.862 62.100 -0.234 0.000 1.012 348 T CB 0.998 69.737 68.868 -0.214 0.000 1.221 348 T HN 1.075 nan 8.240 nan 0.000 0.499 349 A N 0.810 123.532 122.820 -0.162 0.000 2.608 349 A HA 0.945 5.268 4.320 0.003 0.000 0.292 349 A C -0.348 177.144 177.584 -0.154 0.000 1.066 349 A CA -0.112 51.807 52.037 -0.197 0.000 0.676 349 A CB 1.278 20.252 19.000 -0.043 0.000 1.277 349 A HN 1.587 nan 8.150 nan 0.000 0.413 350 G N -1.235 107.398 108.800 -0.278 0.000 2.523 350 G HA2 0.644 4.606 3.960 0.003 0.000 0.291 350 G HA3 0.644 4.606 3.960 0.003 0.000 0.291 350 G C -1.946 173.100 174.900 0.243 0.000 1.450 350 G CA 0.112 45.221 45.100 0.016 0.000 0.790 350 G HN 1.756 nan 8.290 nan 0.000 0.496 351 V N -0.109 120.092 119.914 0.478 0.000 2.513 351 V HA 0.755 4.877 4.120 0.003 0.000 0.299 351 V C 0.133 176.470 176.094 0.406 0.000 1.035 351 V CA -0.091 62.498 62.300 0.483 0.000 0.889 351 V CB 0.794 32.897 31.823 0.468 0.000 0.988 351 V HN 1.610 nan 8.190 nan 0.000 0.440 352 C N 5.238 124.665 119.300 0.212 0.000 3.241 352 C HA 0.698 5.160 4.460 0.003 0.000 0.312 352 C C -0.775 174.245 174.990 0.050 0.000 1.350 352 C CA -1.303 57.724 59.018 0.015 0.000 1.415 352 C CB 0.831 28.304 27.740 -0.444 0.000 1.770 352 C HN 0.822 nan 8.230 nan 0.000 0.466 353 L N 1.939 123.176 121.223 0.023 0.000 2.305 353 L HA 0.629 4.971 4.340 0.003 0.000 0.281 353 L C -0.190 176.699 176.870 0.033 0.000 1.085 353 L CA -0.139 54.735 54.840 0.057 0.000 0.813 353 L CB 0.699 42.780 42.059 0.036 0.000 1.157 353 L HN 0.611 nan 8.230 nan 0.000 0.436 354 L N 3.146 124.440 121.223 0.120 0.000 2.333 354 L HA 0.613 4.955 4.340 0.003 0.000 0.263 354 L C -0.263 176.649 176.870 0.070 0.000 1.014 354 L CA -1.072 53.795 54.840 0.045 0.000 0.820 354 L CB 2.245 44.269 42.059 -0.058 0.000 1.352 354 L HN 0.510 nan 8.230 nan 0.000 0.421 355 K N 0.620 121.026 120.400 0.009 0.000 2.211 355 K HA 0.679 5.001 4.320 0.003 0.000 0.237 355 K C -0.457 176.137 176.600 -0.010 0.000 1.002 355 K CA -0.716 55.578 56.287 0.012 0.000 0.885 355 K CB 1.801 34.300 32.500 -0.002 0.000 1.136 355 K HN 0.648 nan 8.250 nan 0.000 0.448 356 A N 0.672 123.489 122.820 -0.005 0.000 2.466 356 A HA 0.185 4.507 4.320 0.003 0.000 0.238 356 A C 0.376 177.946 177.584 -0.025 0.000 1.074 356 A CA 0.416 52.441 52.037 -0.019 0.000 0.774 356 A CB -0.139 18.855 19.000 -0.011 0.000 1.015 356 A HN 0.812 nan 8.150 nan 0.000 0.498 357 R N -1.229 119.255 120.500 -0.026 0.000 3.785 357 R HA -0.147 4.195 4.340 0.003 0.000 0.476 357 R C -0.028 176.257 176.300 -0.026 0.000 0.905 357 R CA 1.599 57.691 56.100 -0.013 0.000 1.412 357 R CB -1.525 28.771 30.300 -0.007 0.000 2.077 357 R HN 0.923 nan 8.270 nan 0.000 0.504 358 Q N 1.500 121.270 119.800 -0.049 0.000 2.373 358 Q HA 0.235 4.577 4.340 0.003 0.000 0.255 358 Q C -0.379 175.588 176.000 -0.055 0.000 0.980 358 Q CA 0.471 56.239 55.803 -0.060 0.000 0.882 358 Q CB 0.859 29.547 28.738 -0.083 0.000 1.249 358 Q HN 0.050 nan 8.270 nan 0.000 0.438 359 K N 2.760 123.135 120.400 -0.041 0.000 2.358 359 K HA 0.476 4.798 4.320 0.003 0.000 0.260 359 K C -0.739 175.867 176.600 0.011 0.000 0.956 359 K CA -0.386 55.892 56.287 -0.015 0.000 0.834 359 K CB 1.255 33.728 32.500 -0.044 0.000 1.102 359 K HN 0.455 nan 8.250 nan 0.000 0.431 360 I N 2.038 122.646 120.570 0.064 0.000 2.437 360 I HA 0.574 4.746 4.170 0.003 0.000 0.298 360 I C -0.169 176.086 176.117 0.229 0.000 0.984 360 I CA -0.634 60.755 61.300 0.148 0.000 1.214 360 I CB 1.810 39.931 38.000 0.202 0.000 1.365 360 I HN 0.606 nan 8.210 nan 0.000 0.469 361 A N 4.746 127.623 122.820 0.095 0.000 2.572 361 A HA 0.755 5.077 4.320 0.003 0.000 0.295 361 A C -1.225 176.170 177.584 -0.315 0.000 1.072 361 A CA -0.557 51.438 52.037 -0.071 0.000 0.691 361 A CB 1.743 20.738 19.000 -0.007 0.000 1.291 361 A HN 0.375 nan 8.150 nan 0.000 0.404 362 V N 2.006 121.631 119.914 -0.483 0.000 2.333 362 V HA 0.411 4.533 4.120 0.003 0.000 0.274 362 V C 0.191 176.183 176.094 -0.169 0.000 1.028 362 V CA -0.276 61.792 62.300 -0.385 0.000 0.851 362 V CB 0.820 32.312 31.823 -0.553 0.000 1.000 362 V HN 0.778 nan 8.190 nan 0.000 0.456 363 K N 5.724 126.082 120.400 -0.069 0.000 2.339 363 K HA 0.502 4.824 4.320 0.003 0.000 0.264 363 K C -0.398 176.205 176.600 0.005 0.000 0.986 363 K CA -0.822 55.441 56.287 -0.040 0.000 0.866 363 K CB 0.930 33.411 32.500 -0.031 0.000 1.103 363 K HN 0.479 nan 8.250 nan 0.000 0.441 364 M N 4.116 123.707 119.600 -0.015 0.000 2.238 364 M HA 0.007 4.489 4.480 0.003 0.000 0.350 364 M C 1.103 177.373 176.300 -0.051 0.000 1.321 364 M CA 0.174 55.483 55.300 0.016 0.000 1.097 364 M CB 0.778 33.380 32.600 0.003 0.000 1.713 364 M HN 0.431 nan 8.290 nan 0.000 0.455 365 V N 2.827 122.661 119.914 -0.133 0.000 2.407 365 V HA -0.116 4.006 4.120 0.003 0.000 0.245 365 V C 0.879 176.756 176.094 -0.361 0.000 1.041 365 V CA 1.311 63.417 62.300 -0.324 0.000 1.040 365 V CB -0.452 31.036 31.823 -0.559 0.000 0.671 365 V HN 0.661 nan 8.190 nan 0.000 0.455 366 H N -0.976 118.080 119.070 -0.024 0.000 2.457 366 H HA 0.549 5.107 4.556 0.003 0.000 0.335 366 H C 0.828 176.124 175.328 -0.053 0.000 1.115 366 H CA 0.090 56.101 56.048 -0.062 0.000 1.219 366 H CB 1.909 31.594 29.762 -0.128 0.000 1.471 366 H HN 0.148 nan 8.280 nan 0.000 0.491 367 A N 2.195 125.056 122.820 0.068 0.000 2.123 367 A HA -0.110 4.212 4.320 0.003 0.000 0.214 367 A C 1.169 178.759 177.584 0.009 0.000 1.152 367 A CA 0.823 52.872 52.037 0.019 0.000 0.728 367 A CB -0.217 18.786 19.000 0.005 0.000 0.814 367 A HN 0.688 nan 8.150 nan 0.000 0.464 368 D N -0.325 120.079 120.400 0.006 0.000 2.352 368 D HA 0.154 4.796 4.640 0.003 0.000 0.236 368 D C 0.146 176.450 176.300 0.007 0.000 1.148 368 D CA -0.152 53.840 54.000 -0.012 0.000 0.844 368 D CB -0.574 40.200 40.800 -0.044 0.000 0.933 368 D HN 0.418 nan 8.370 nan 0.000 0.507 369 I N 0.459 121.042 120.570 0.022 0.000 2.440 369 I HA 0.204 4.376 4.170 0.003 0.000 0.294 369 I C 0.143 176.277 176.117 0.028 0.000 0.995 369 I CA -0.483 60.841 61.300 0.040 0.000 1.306 369 I CB 1.486 39.509 38.000 0.037 0.000 1.407 369 I HN -0.141 nan 8.210 nan 0.000 0.501 370 S N 6.500 122.223 115.700 0.039 0.000 2.503 370 S HA 0.755 5.227 4.470 0.003 0.000 0.301 370 S C -0.450 174.144 174.600 -0.009 0.000 1.087 370 S CA -0.635 57.561 58.200 -0.006 0.000 1.042 370 S CB 1.832 65.013 63.200 -0.031 0.000 1.043 370 S HN 0.522 nan 8.310 nan 0.000 0.489 371 I N -0.123 120.409 120.570 -0.064 0.000 2.865 371 I HA 0.656 4.828 4.170 0.003 0.000 0.302 371 I C -1.140 174.879 176.117 -0.163 0.000 1.140 371 I CA -0.975 60.262 61.300 -0.105 0.000 1.021 371 I CB 2.100 40.055 38.000 -0.075 0.000 1.233 371 I HN 0.400 nan 8.210 nan 0.000 0.427 372 N N 5.543 124.118 118.700 -0.210 0.000 2.457 372 N HA 0.345 5.087 4.740 0.003 0.000 0.250 372 N C -0.299 175.211 175.510 0.000 0.000 0.982 372 N CA -0.607 52.374 53.050 -0.114 0.000 0.941 372 N CB 1.081 39.480 38.487 -0.147 0.000 1.120 372 N HN 0.656 nan 8.380 nan 0.000 0.505 373 M N 1.681 121.252 119.600 -0.048 0.000 3.131 373 M HA 0.104 4.586 4.480 0.003 0.000 0.213 373 M C 0.053 176.355 176.300 0.004 0.000 1.307 373 M CA 0.082 55.342 55.300 -0.066 0.000 1.263 373 M CB -1.592 30.907 32.600 -0.169 0.000 1.419 373 M HN 0.260 nan 8.290 nan 0.000 0.446 374 S N 1.112 116.858 115.700 0.077 0.000 2.580 374 S HA 0.120 4.592 4.470 0.003 0.000 0.274 374 S C 1.423 176.053 174.600 0.050 0.000 1.329 374 S CA -0.492 57.746 58.200 0.063 0.000 1.036 374 S CB 1.170 64.442 63.200 0.120 0.000 0.919 374 S HN 0.545 nan 8.310 nan 0.000 0.515 375 K N 1.760 122.106 120.400 -0.090 0.000 2.211 375 K HA -0.164 4.158 4.320 0.003 0.000 0.204 375 K C 0.721 177.318 176.600 -0.005 0.000 1.047 375 K CA 1.537 57.762 56.287 -0.104 0.000 0.935 375 K CB -0.274 32.078 32.500 -0.245 0.000 0.728 375 K HN 0.623 nan 8.250 nan 0.000 0.452 376 H N 0.551 119.759 119.070 0.230 0.000 2.582 376 H HA 0.068 4.625 4.556 0.003 0.000 0.269 376 H C 1.927 177.464 175.328 0.348 0.000 0.962 376 H CA 1.533 57.727 56.048 0.243 0.000 1.230 376 H CB 0.360 30.201 29.762 0.131 0.000 1.445 376 H HN 0.518 nan 8.280 nan 0.000 0.528 377 T N -1.878 112.871 114.554 0.324 0.000 3.040 377 T HA 0.079 4.431 4.350 0.003 0.000 0.252 377 T C 0.854 175.628 174.700 0.124 0.000 1.064 377 T CA 0.191 62.382 62.100 0.151 0.000 1.110 377 T CB 0.026 68.821 68.868 -0.122 0.000 0.921 377 T HN -0.002 nan 8.240 nan 0.000 0.480 378 T N 3.082 117.763 114.554 0.211 0.000 2.815 378 T HA 0.662 5.014 4.350 0.003 0.000 0.289 378 T C -1.255 173.658 174.700 0.356 0.000 1.000 378 T CA -0.762 61.400 62.100 0.104 0.000 0.958 378 T CB 0.784 69.707 68.868 0.091 0.000 0.944 378 T HN 0.455 nan 8.240 nan 0.000 0.442 379 F N 1.080 121.175 119.950 0.241 0.000 2.741 379 F HA 0.897 5.426 4.527 0.004 0.000 0.313 379 F C -2.160 173.514 175.800 -0.210 0.000 1.153 379 F CA -2.048 55.954 58.000 0.003 0.000 0.931 379 F CB 1.388 40.371 39.000 -0.029 0.000 1.335 379 F HN 0.405 nan 8.300 nan 0.000 0.460 380 F N 0.979 120.594 119.950 -0.559 0.000 2.722 380 F HA 0.768 5.297 4.527 0.003 0.000 0.336 380 F C -0.822 174.449 175.800 -0.881 0.000 1.216 380 F CA -0.975 56.548 58.000 -0.794 0.000 1.065 380 F CB 1.541 39.812 39.000 -1.215 0.000 1.325 380 F HN 1.031 nan 8.300 nan 0.000 0.524 381 G N 2.460 110.483 108.800 -1.295 0.000 2.725 381 G HA2 0.946 4.908 3.960 0.003 0.000 0.288 381 G HA3 0.946 4.908 3.960 0.003 0.000 0.288 381 G C -2.190 171.972 174.900 -1.230 0.000 1.399 381 G CA -0.452 43.804 45.100 -1.405 0.000 0.859 381 G HN 1.272 nan 8.290 nan 0.000 0.479 382 A N -0.601 121.806 122.820 -0.689 0.000 2.594 382 A HA 0.793 5.115 4.320 0.003 0.000 0.295 382 A C -1.487 176.159 177.584 0.105 0.000 1.071 382 A CA -0.533 51.356 52.037 -0.245 0.000 0.685 382 A CB 1.277 20.094 19.000 -0.305 0.000 1.285 382 A HN 0.764 nan 8.150 nan 0.000 0.405 383 I N 1.180 121.986 120.570 0.393 0.000 2.439 383 I HA 0.404 4.576 4.170 0.003 0.000 0.285 383 I C 0.276 176.622 176.117 0.381 0.000 1.021 383 I CA -0.433 61.105 61.300 0.396 0.000 1.091 383 I CB 1.920 40.139 38.000 0.365 0.000 1.242 383 I HN 0.747 nan 8.210 nan 0.000 0.439 384 R N 6.082 126.755 120.500 0.289 0.000 2.325 384 R HA 0.277 4.619 4.340 0.003 0.000 0.323 384 R C 0.548 176.788 176.300 -0.100 0.000 1.177 384 R CA -0.157 55.835 56.100 -0.181 0.000 1.018 384 R CB 0.412 30.538 30.300 -0.290 0.000 1.070 384 R HN 0.747 nan 8.270 nan 0.000 0.495 385 L N 2.566 123.734 121.223 -0.091 0.000 2.027 385 L HA 0.050 4.392 4.340 0.003 0.000 0.206 385 L C 1.423 178.248 176.870 -0.075 0.000 1.074 385 L CA 1.548 56.364 54.840 -0.040 0.000 0.745 385 L CB -0.231 41.823 42.059 -0.008 0.000 0.898 385 L HN 0.827 nan 8.230 nan 0.000 0.433 386 G N -2.134 106.589 108.800 -0.129 0.000 2.604 386 G HA2 0.222 4.184 3.960 0.003 0.000 0.242 386 G HA3 0.222 4.184 3.960 0.003 0.000 0.242 386 G C -1.342 173.469 174.900 -0.148 0.000 1.208 386 G CA -0.627 44.404 45.100 -0.114 0.000 0.912 386 G HN -0.181 nan 8.290 nan 0.000 0.502 387 E N -0.005 120.138 120.200 -0.095 0.000 2.391 387 E HA 0.529 4.881 4.350 0.003 0.000 0.255 387 E C 0.377 176.938 176.600 -0.065 0.000 1.187 387 E CA 0.008 56.360 56.400 -0.080 0.000 0.941 387 E CB 1.396 31.067 29.700 -0.048 0.000 1.010 387 E HN 0.703 nan 8.360 nan 0.000 0.458 388 A N 2.014 124.809 122.820 -0.042 0.000 2.304 388 A HA 0.544 4.866 4.320 0.003 0.000 0.301 388 A C -1.906 175.673 177.584 -0.009 0.000 1.132 388 A CA -1.108 50.919 52.037 -0.016 0.000 0.819 388 A CB -0.308 18.695 19.000 0.004 0.000 1.094 388 A HN 0.350 nan 8.150 nan 0.000 0.492 389 P HA 0.000 nan 4.420 nan 0.000 0.216 389 P CA 0.000 63.100 63.100 0.001 0.000 0.800 389 P CB 0.000 31.704 31.700 0.006 0.000 0.726