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 3muj_1_B DATA FIRST_RESID 252 DATA SEQUENCE ATPCIKAISP SEGWTTGGAT VIIIGDNFFD GLQVVFGTML VWSELITPHA DATA SEQUENCE IRVQTPPRHI PGVVEVTLSY KSKQFCKGAP GRFVYTALNE PTIDYGFQRL DATA SEQUENCE QKVIPRHPGD PERLPKEVLL KRAADLVEAL YGM 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 252 A HA 0.000 nan 4.320 nan 0.000 0.244 252 A C 0.000 177.538 177.584 -0.076 0.000 1.274 252 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 252 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 253 T N -0.746 113.765 114.554 -0.072 0.000 2.909 253 T HA 0.628 4.978 4.350 -0.000 0.000 0.289 253 T C -2.790 171.795 174.700 -0.191 0.000 1.005 253 T CA -1.872 60.132 62.100 -0.160 0.000 1.084 253 T CB 1.014 69.859 68.868 -0.037 0.000 0.975 253 T HN 0.031 nan 8.240 nan 0.000 0.509 254 P HA 0.303 nan 4.420 nan 0.000 0.266 254 P C -0.332 176.962 177.300 -0.010 0.000 1.195 254 P CA -0.509 62.511 63.100 -0.132 0.000 0.768 254 P CB 0.068 31.662 31.700 -0.177 0.000 0.838 255 C N 2.418 121.745 119.300 0.045 0.000 2.888 255 C HA 0.681 5.141 4.460 -0.000 0.000 0.308 255 C C -0.684 174.396 174.990 0.149 0.000 1.213 255 C CA -1.073 57.991 59.018 0.076 0.000 1.461 255 C CB 0.309 28.054 27.740 0.008 0.000 1.934 255 C HN 0.437 nan 8.230 nan 0.000 0.474 256 I N 3.507 124.163 120.570 0.144 0.000 2.336 256 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 256 I C 0.780 176.949 176.117 0.087 0.000 0.991 256 I CA -0.151 61.245 61.300 0.160 0.000 1.227 256 I CB 1.469 39.525 38.000 0.093 0.000 1.366 256 I HN 0.728 nan 8.210 nan 0.000 0.466 257 K N 4.565 125.017 120.400 0.086 0.000 2.313 257 K HA 0.454 4.774 4.320 -0.000 0.000 0.197 257 K C 0.203 176.830 176.600 0.046 0.000 1.061 257 K CA 0.318 56.633 56.287 0.046 0.000 0.980 257 K CB 0.835 33.351 32.500 0.027 0.000 0.888 257 K HN 0.690 nan 8.250 nan 0.000 0.502 258 A N 0.688 123.547 122.820 0.064 0.000 2.601 258 A HA 0.713 5.033 4.320 -0.000 0.000 0.291 258 A C -1.522 176.100 177.584 0.062 0.000 1.075 258 A CA -0.681 51.387 52.037 0.051 0.000 0.671 258 A CB 1.201 20.225 19.000 0.040 0.000 1.277 258 A HN 0.050 nan 8.150 nan 0.000 0.417 259 I N 0.889 121.494 120.570 0.058 0.000 2.569 259 I HA 0.587 4.757 4.170 -0.000 0.000 0.290 259 I C -0.357 175.812 176.117 0.087 0.000 1.088 259 I CA -0.456 60.890 61.300 0.076 0.000 1.047 259 I CB 2.251 40.306 38.000 0.092 0.000 1.237 259 I HN 0.566 nan 8.210 nan 0.000 0.421 260 S N 7.789 123.544 115.700 0.091 0.000 2.619 260 S HA 0.606 5.076 4.470 -0.000 0.000 0.280 260 S C -2.714 171.941 174.600 0.091 0.000 1.150 260 S CA -1.237 57.009 58.200 0.076 0.000 0.978 260 S CB 1.875 65.105 63.200 0.049 0.000 1.041 260 S HN 0.339 nan 8.310 nan 0.000 0.485 261 P HA 0.205 nan 4.420 nan 0.000 0.274 261 P C 0.048 177.423 177.300 0.126 0.000 1.260 261 P CA -0.268 62.872 63.100 0.067 0.000 0.793 261 P CB 0.769 32.487 31.700 0.029 0.000 1.048 262 S N -1.746 113.947 115.700 -0.012 0.000 2.557 262 S HA 0.081 4.551 4.470 -0.000 0.000 0.223 262 S C 0.268 174.519 174.600 -0.582 0.000 0.969 262 S CA -0.374 57.771 58.200 -0.091 0.000 0.927 262 S CB -0.370 62.777 63.200 -0.089 0.000 0.806 262 S HN 0.611 nan 8.310 nan 0.000 0.489 263 E N -1.183 118.602 120.200 -0.691 0.000 2.430 263 E HA 0.688 5.038 4.350 -0.000 0.000 0.279 263 E C -0.397 175.770 176.600 -0.721 0.000 1.003 263 E CA -1.229 54.563 56.400 -1.013 0.000 0.801 263 E CB 1.278 30.631 29.700 -0.578 0.000 1.313 263 E HN 0.110 nan 8.360 nan 0.000 0.459 264 G N 0.168 108.567 108.800 -0.669 0.000 2.495 264 G HA2 0.398 4.358 3.960 -0.000 0.000 0.294 264 G HA3 0.398 4.358 3.960 -0.000 0.000 0.294 264 G C -2.006 172.747 174.900 -0.245 0.000 1.397 264 G CA -1.121 43.798 45.100 -0.302 0.000 0.790 264 G HN 0.425 nan 8.290 nan 0.000 0.486 265 W N 0.243 121.622 121.300 0.133 0.000 2.303 265 W HA 0.407 5.067 4.660 -0.000 0.000 0.334 265 W C 1.992 178.705 176.519 0.322 0.000 1.197 265 W CA 0.231 57.682 57.345 0.175 0.000 1.262 265 W CB 1.233 30.764 29.460 0.118 0.000 1.153 265 W HN 0.700 nan 8.180 nan 0.000 0.596 266 T N -3.408 111.487 114.554 0.567 0.000 2.946 266 T HA -0.231 4.119 4.350 -0.000 0.000 0.271 266 T C 1.397 176.235 174.700 0.230 0.000 1.104 266 T CA 1.722 64.033 62.100 0.352 0.000 1.114 266 T CB -0.810 68.163 68.868 0.176 0.000 0.867 266 T HN 0.576 nan 8.240 nan 0.000 0.513 267 T N -1.165 113.541 114.554 0.253 0.000 3.118 267 T HA 0.416 4.766 4.350 -0.000 0.000 0.260 267 T C 1.513 176.305 174.700 0.155 0.000 1.139 267 T CA 0.125 62.315 62.100 0.150 0.000 1.085 267 T CB -0.984 67.941 68.868 0.095 0.000 0.934 267 T HN 1.031 nan 8.240 nan 0.000 0.518 268 G N 0.796 109.740 108.800 0.241 0.000 2.697 268 G HA2 0.239 4.199 3.960 -0.000 0.000 0.240 268 G HA3 0.239 4.199 3.960 -0.000 0.000 0.240 268 G C 0.698 175.667 174.900 0.114 0.000 1.346 268 G CA 0.014 45.218 45.100 0.173 0.000 0.887 268 G HN 1.668 nan 8.290 nan 0.000 0.569 269 G N -2.217 106.608 108.800 0.041 0.000 2.141 269 G HA2 0.295 4.255 3.960 -0.000 0.000 0.242 269 G HA3 0.295 4.255 3.960 -0.000 0.000 0.242 269 G C 0.770 175.696 174.900 0.043 0.000 0.982 269 G CA 1.172 46.293 45.100 0.036 0.000 0.662 269 G HN 2.565 nan 8.290 nan 0.000 0.527 270 A N 0.291 123.133 122.820 0.036 0.000 2.331 270 A HA 0.732 5.052 4.320 -0.000 0.000 0.283 270 A C 0.707 178.296 177.584 0.008 0.000 1.142 270 A CA 0.661 52.726 52.037 0.047 0.000 0.812 270 A CB 0.527 19.576 19.000 0.081 0.000 1.074 270 A HN 0.724 nan 8.150 nan 0.000 0.497 271 T N 2.076 116.648 114.554 0.029 0.000 2.834 271 T HA 0.421 4.771 4.350 -0.000 0.000 0.298 271 T C -0.118 174.604 174.700 0.037 0.000 0.966 271 T CA 0.175 62.290 62.100 0.025 0.000 1.141 271 T CB 0.262 69.149 68.868 0.032 0.000 0.905 271 T HN 0.423 nan 8.240 nan 0.000 0.535 272 V N 5.106 125.041 119.914 0.034 0.000 2.656 272 V HA 0.438 4.558 4.120 -0.000 0.000 0.307 272 V C -0.395 175.732 176.094 0.055 0.000 1.051 272 V CA -1.013 61.327 62.300 0.066 0.000 0.893 272 V CB 2.037 33.912 31.823 0.087 0.000 0.999 272 V HN 0.707 nan 8.190 nan 0.000 0.426 273 I N 5.230 125.835 120.570 0.058 0.000 2.336 273 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 273 I C -0.107 176.040 176.117 0.050 0.000 0.991 273 I CA -0.286 61.043 61.300 0.049 0.000 1.227 273 I CB 1.512 39.545 38.000 0.056 0.000 1.366 273 I HN 0.435 nan 8.210 nan 0.000 0.466 274 I N 6.531 127.115 120.570 0.024 0.000 2.339 274 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 274 I C -0.185 176.040 176.117 0.179 0.000 0.994 274 I CA -0.527 60.791 61.300 0.029 0.000 1.191 274 I CB 1.588 39.515 38.000 -0.121 0.000 1.343 274 I HN 0.229 nan 8.210 nan 0.000 0.458 275 I N 5.017 125.715 120.570 0.214 0.000 2.412 275 I HA 0.735 4.905 4.170 -0.000 0.000 0.296 275 I C 0.643 176.918 176.117 0.263 0.000 0.987 275 I CA -0.022 61.430 61.300 0.253 0.000 1.180 275 I CB 1.123 39.196 38.000 0.122 0.000 1.340 275 I HN 0.804 nan 8.210 nan 0.000 0.455 276 G N 5.763 114.616 108.800 0.088 0.000 2.485 276 G HA2 0.294 4.254 3.960 -0.000 0.000 0.182 276 G HA3 0.294 4.254 3.960 -0.000 0.000 0.182 276 G C -1.869 172.714 174.900 -0.528 0.000 1.172 276 G CA -0.367 44.627 45.100 -0.178 0.000 0.996 276 G HN 0.402 nan 8.290 nan 0.000 0.496 277 D N 0.538 120.488 120.400 -0.751 0.000 2.601 277 D HA 0.466 5.106 4.640 -0.000 0.000 0.230 277 D C -0.376 175.456 176.300 -0.780 0.000 1.106 277 D CA -0.408 53.198 54.000 -0.657 0.000 0.873 277 D CB 1.702 42.349 40.800 -0.255 0.000 1.515 277 D HN 0.397 nan 8.370 nan 0.000 0.468 278 N N 0.366 118.693 118.700 -0.622 0.000 2.780 278 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 278 N C -0.643 174.795 175.510 -0.120 0.000 1.102 278 N CA 0.567 53.433 53.050 -0.308 0.000 0.697 278 N CB -1.375 36.999 38.487 -0.188 0.000 1.028 278 N HN 0.238 nan 8.380 nan 0.000 0.554 279 F N 0.913 120.731 119.950 -0.220 0.000 2.380 279 F HA 0.656 5.183 4.527 -0.000 0.000 0.325 279 F C 1.146 176.835 175.800 -0.185 0.000 1.136 279 F CA -0.885 56.921 58.000 -0.323 0.000 1.171 279 F CB 0.293 39.126 39.000 -0.279 0.000 1.230 279 F HN 0.067 nan 8.300 nan 0.000 0.554 280 F N -2.082 117.883 119.950 0.026 0.000 2.741 280 F HA 0.457 4.984 4.527 -0.000 0.000 0.313 280 F C -1.125 174.631 175.800 -0.073 0.000 1.153 280 F CA -1.713 56.249 58.000 -0.063 0.000 0.931 280 F CB 0.656 39.566 39.000 -0.151 0.000 1.335 280 F HN 0.282 nan 8.300 nan 0.000 0.460 281 D N 0.251 120.786 120.400 0.225 0.000 2.425 281 D HA 0.436 5.076 4.640 -0.000 0.000 0.247 281 D C 1.005 177.448 176.300 0.239 0.000 1.147 281 D CA 1.986 56.080 54.000 0.157 0.000 0.879 281 D CB 1.101 41.985 40.800 0.139 0.000 1.179 281 D HN 1.144 nan 8.370 nan 0.000 0.456 282 G N 2.586 111.519 108.800 0.222 0.000 2.232 282 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 282 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 282 G C 0.194 175.274 174.900 0.300 0.000 0.996 282 G CA 0.021 45.370 45.100 0.415 0.000 0.626 282 G HN 0.619 nan 8.290 nan 0.000 0.509 283 L N 1.656 122.804 121.223 -0.125 0.000 2.490 283 L HA 0.585 4.925 4.340 -0.000 0.000 0.274 283 L C 0.489 177.252 176.870 -0.178 0.000 1.201 283 L CA 0.413 55.070 54.840 -0.306 0.000 0.869 283 L CB 0.609 42.169 42.059 -0.831 0.000 1.123 283 L HN 0.455 nan 8.230 nan 0.000 0.484 284 Q N 2.609 122.301 119.800 -0.180 0.000 2.241 284 Q HA 0.763 5.103 4.340 -0.000 0.000 0.262 284 Q C -1.279 174.591 176.000 -0.217 0.000 1.014 284 Q CA -0.721 54.900 55.803 -0.303 0.000 0.885 284 Q CB 2.225 30.632 28.738 -0.551 0.000 1.311 284 Q HN 0.483 nan 8.270 nan 0.000 0.461 285 V N 0.921 120.722 119.914 -0.188 0.000 2.588 285 V HA 0.511 4.631 4.120 -0.000 0.000 0.304 285 V C -1.027 175.010 176.094 -0.095 0.000 1.042 285 V CA -0.834 61.368 62.300 -0.163 0.000 0.877 285 V CB 1.981 33.715 31.823 -0.148 0.000 0.996 285 V HN 0.517 nan 8.190 nan 0.000 0.425 286 V N 4.717 124.547 119.914 -0.141 0.000 2.409 286 V HA 0.474 4.594 4.120 -0.000 0.000 0.291 286 V C -0.781 175.252 176.094 -0.102 0.000 1.020 286 V CA -0.419 61.852 62.300 -0.048 0.000 0.848 286 V CB 1.393 33.186 31.823 -0.050 0.000 0.990 286 V HN 0.684 nan 8.190 nan 0.000 0.430 287 F N 4.552 124.494 119.950 -0.014 0.000 2.334 287 F HA 0.614 5.140 4.527 -0.000 0.000 0.365 287 F C 1.331 177.187 175.800 0.093 0.000 1.124 287 F CA 0.713 58.741 58.000 0.047 0.000 1.166 287 F CB 0.731 39.777 39.000 0.078 0.000 1.355 287 F HN 0.812 nan 8.300 nan 0.000 0.532 288 G N 2.625 111.528 108.800 0.171 0.000 3.181 288 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.322 288 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.322 288 G C 1.102 176.057 174.900 0.091 0.000 1.246 288 G CA 0.769 45.952 45.100 0.138 0.000 0.989 288 G HN 0.759 nan 8.290 nan 0.000 0.607 289 T N -1.996 112.616 114.554 0.097 0.000 3.040 289 T HA 0.626 4.976 4.350 -0.000 0.000 0.266 289 T C 0.733 175.468 174.700 0.059 0.000 1.005 289 T CA 0.478 62.613 62.100 0.058 0.000 0.906 289 T CB 0.292 69.184 68.868 0.040 0.000 1.082 289 T HN 0.374 nan 8.240 nan 0.000 0.531 290 M N 2.359 122.022 119.600 0.105 0.000 2.088 290 M HA 0.506 4.986 4.480 -0.000 0.000 0.346 290 M C -0.668 175.702 176.300 0.116 0.000 1.111 290 M CA -1.162 54.194 55.300 0.095 0.000 1.017 290 M CB 1.308 33.966 32.600 0.097 0.000 1.568 290 M HN 0.249 nan 8.290 nan 0.000 0.445 291 L N 5.501 126.755 121.223 0.052 0.000 2.325 291 L HA 0.797 5.137 4.340 -0.000 0.000 0.279 291 L C -0.614 176.263 176.870 0.012 0.000 1.054 291 L CA -0.599 54.244 54.840 0.005 0.000 0.804 291 L CB 1.123 43.137 42.059 -0.075 0.000 1.200 291 L HN 0.628 nan 8.230 nan 0.000 0.436 292 V N 0.160 120.070 119.914 -0.007 0.000 3.078 292 V HA 0.588 4.708 4.120 -0.000 0.000 0.311 292 V C -1.005 175.055 176.094 -0.057 0.000 1.138 292 V CA -0.964 61.368 62.300 0.054 0.000 1.007 292 V CB 1.348 33.233 31.823 0.104 0.000 1.045 292 V HN 0.860 nan 8.190 nan 0.000 0.432 293 W N 1.302 122.620 121.300 0.030 0.000 2.183 293 W HA 0.745 5.405 4.660 -0.000 0.000 0.348 293 W C 0.813 177.330 176.519 -0.003 0.000 1.257 293 W CA 0.549 57.906 57.345 0.020 0.000 1.324 293 W CB 1.202 30.677 29.460 0.025 0.000 1.144 293 W HN 0.975 nan 8.180 nan 0.000 0.622 294 S N -0.388 115.435 115.700 0.205 0.000 2.638 294 S HA 0.621 5.091 4.470 -0.000 0.000 0.302 294 S C -1.000 173.647 174.600 0.078 0.000 1.096 294 S CA -1.120 57.120 58.200 0.066 0.000 0.953 294 S CB 1.836 64.987 63.200 -0.082 0.000 1.107 294 S HN 0.503 nan 8.310 nan 0.000 0.503 295 E N 0.625 120.845 120.200 0.032 0.000 2.166 295 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 295 E C -1.208 175.396 176.600 0.006 0.000 0.941 295 E CA -0.821 55.598 56.400 0.032 0.000 0.784 295 E CB 1.713 31.432 29.700 0.032 0.000 1.115 295 E HN 0.513 nan 8.360 nan 0.000 0.399 296 L N 4.530 125.764 121.223 0.017 0.000 2.319 296 L HA 0.207 4.547 4.340 -0.000 0.000 0.280 296 L C 0.099 176.994 176.870 0.042 0.000 1.099 296 L CA 0.698 55.550 54.840 0.021 0.000 0.828 296 L CB 0.309 42.389 42.059 0.035 0.000 1.150 296 L HN 0.720 nan 8.230 nan 0.000 0.442 297 I N 2.089 122.693 120.570 0.058 0.000 2.685 297 I HA 0.089 4.259 4.170 -0.000 0.000 0.251 297 I C 0.696 176.856 176.117 0.071 0.000 1.102 297 I CA 0.932 62.269 61.300 0.062 0.000 1.442 297 I CB 0.004 38.043 38.000 0.066 0.000 1.194 297 I HN 0.779 nan 8.210 nan 0.000 0.448 298 T N -3.425 111.187 114.554 0.096 0.000 2.778 298 T HA 0.357 4.707 4.350 -0.000 0.000 0.293 298 T C -2.487 172.261 174.700 0.080 0.000 1.144 298 T CA -1.502 60.653 62.100 0.090 0.000 1.010 298 T CB 1.377 70.315 68.868 0.116 0.000 1.325 298 T HN -0.296 nan 8.240 nan 0.000 0.515 299 P HA 0.053 nan 4.420 nan 0.000 0.231 299 P C 0.708 177.733 177.300 -0.458 0.000 1.158 299 P CA 0.818 63.810 63.100 -0.180 0.000 0.763 299 P CB -0.110 31.422 31.700 -0.281 0.000 0.805 300 H N -2.210 116.809 119.070 -0.084 0.000 2.755 300 H HA 0.562 5.118 4.556 0.000 0.000 0.273 300 H C 0.353 175.718 175.328 0.060 0.000 1.055 300 H CA 0.022 55.950 56.048 -0.199 0.000 1.191 300 H CB 0.964 30.646 29.762 -0.132 0.000 1.536 300 H HN 0.002 nan 8.280 nan 0.000 0.529 301 A N 1.706 124.741 122.820 0.357 0.000 2.459 301 A HA 0.573 4.893 4.320 -0.000 0.000 0.296 301 A C -0.449 177.278 177.584 0.239 0.000 1.039 301 A CA -0.705 51.538 52.037 0.344 0.000 0.698 301 A CB 1.403 20.510 19.000 0.179 0.000 1.261 301 A HN 0.268 nan 8.150 nan 0.000 0.405 302 I N -0.954 119.656 120.570 0.065 0.000 2.892 302 I HA 0.877 5.047 4.170 -0.000 0.000 0.306 302 I C -0.428 175.656 176.117 -0.055 0.000 1.078 302 I CA -1.089 60.160 61.300 -0.086 0.000 1.032 302 I CB 2.168 39.962 38.000 -0.344 0.000 1.229 302 I HN 0.736 nan 8.210 nan 0.000 0.435 303 R N 3.596 124.077 120.500 -0.032 0.000 2.599 303 R HA 0.825 5.165 4.340 -0.000 0.000 0.295 303 R C -1.398 174.904 176.300 0.004 0.000 0.963 303 R CA -0.549 55.550 56.100 -0.001 0.000 0.883 303 R CB 2.094 32.406 30.300 0.018 0.000 1.171 303 R HN 0.779 nan 8.270 nan 0.000 0.450 304 V N 0.082 120.008 119.914 0.019 0.000 3.130 304 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 304 V C -1.350 174.750 176.094 0.010 0.000 1.158 304 V CA -1.129 61.192 62.300 0.035 0.000 1.029 304 V CB 2.306 34.180 31.823 0.085 0.000 1.057 304 V HN 0.649 nan 8.190 nan 0.000 0.436 305 Q N 1.965 121.761 119.800 -0.008 0.000 2.290 305 Q HA 0.419 4.759 4.340 -0.000 0.000 0.259 305 Q C 0.127 176.025 176.000 -0.169 0.000 0.941 305 Q CA -0.159 55.612 55.803 -0.053 0.000 0.912 305 Q CB 1.680 30.409 28.738 -0.015 0.000 1.244 305 Q HN 1.129 nan 8.270 nan 0.000 0.441 306 T N 0.706 115.081 114.554 -0.299 0.000 2.934 306 T HA 0.233 4.583 4.350 -0.000 0.000 0.306 306 T C -2.117 172.385 174.700 -0.329 0.000 1.042 306 T CA -1.014 60.719 62.100 -0.613 0.000 1.145 306 T CB 0.218 68.693 68.868 -0.656 0.000 0.982 306 T HN 0.288 nan 8.240 nan 0.000 0.544 307 P HA 0.384 nan 4.420 nan 0.000 0.276 307 P C -2.757 174.534 177.300 -0.015 0.000 1.244 307 P CA -2.117 60.912 63.100 -0.118 0.000 0.801 307 P CB -0.315 31.339 31.700 -0.078 0.000 1.006 308 P HA 0.269 nan 4.420 nan 0.000 0.269 308 P C -0.281 176.943 177.300 -0.128 0.000 1.215 308 P CA 0.125 63.225 63.100 0.001 0.000 0.780 308 P CB 0.546 32.253 31.700 0.012 0.000 0.898 309 R N 1.176 121.520 120.500 -0.260 0.000 2.621 309 R HA 0.207 4.547 4.340 -0.000 0.000 0.284 309 R C 1.691 177.922 176.300 -0.115 0.000 0.998 309 R CA -0.540 55.373 56.100 -0.311 0.000 0.895 309 R CB 0.787 30.549 30.300 -0.897 0.000 1.195 309 R HN 0.660 nan 8.270 nan 0.000 0.450 310 H N 4.226 123.216 119.070 -0.132 0.000 2.357 310 H HA -0.023 4.533 4.556 -0.000 0.000 0.301 310 H C 0.753 176.055 175.328 -0.043 0.000 1.082 310 H CA 1.138 57.147 56.048 -0.064 0.000 1.342 310 H CB -0.309 29.428 29.762 -0.042 0.000 1.389 310 H HN 0.488 nan 8.280 nan 0.000 0.511 311 I N -0.875 119.294 120.570 -0.669 0.000 2.603 311 I HA 0.541 4.711 4.170 -0.000 0.000 0.300 311 I C -2.747 173.236 176.117 -0.223 0.000 1.017 311 I CA -2.782 58.271 61.300 -0.413 0.000 1.098 311 I CB 2.656 40.356 38.000 -0.500 0.000 1.279 311 I HN -0.169 nan 8.210 nan 0.000 0.437 312 P HA 0.545 nan 4.420 nan 0.000 0.274 312 P C -0.053 177.274 177.300 0.045 0.000 1.256 312 P CA 0.186 63.316 63.100 0.050 0.000 0.795 312 P CB 1.240 32.985 31.700 0.076 0.000 1.038 313 G N -1.413 107.457 108.800 0.116 0.000 2.361 313 G HA2 0.117 4.077 3.960 -0.000 0.000 0.331 313 G HA3 0.117 4.077 3.960 -0.000 0.000 0.331 313 G C -1.489 173.499 174.900 0.146 0.000 1.324 313 G CA -0.759 44.395 45.100 0.090 0.000 0.984 313 G HN 0.387 nan 8.290 nan 0.000 0.586 314 V N 0.371 120.344 119.914 0.098 0.000 2.583 314 V HA 0.572 4.692 4.120 -0.000 0.000 0.287 314 V C 1.062 177.256 176.094 0.166 0.000 1.051 314 V CA 0.214 62.577 62.300 0.105 0.000 1.010 314 V CB 0.868 32.721 31.823 0.050 0.000 0.988 314 V HN 1.605 nan 8.190 nan 0.000 0.478 315 V N 1.746 121.802 119.914 0.237 0.000 2.960 315 V HA 0.664 4.784 4.120 -0.000 0.000 0.315 315 V C -0.368 175.817 176.094 0.153 0.000 1.087 315 V CA -0.971 61.468 62.300 0.231 0.000 0.982 315 V CB 1.947 33.995 31.823 0.375 0.000 1.039 315 V HN 0.839 nan 8.190 nan 0.000 0.437 316 E N 1.573 121.828 120.200 0.092 0.000 2.289 316 E HA 0.499 4.849 4.350 -0.000 0.000 0.278 316 E C -1.068 175.516 176.600 -0.027 0.000 1.032 316 E CA -0.559 55.860 56.400 0.032 0.000 0.854 316 E CB 1.991 31.702 29.700 0.018 0.000 1.046 316 E HN 0.617 nan 8.360 nan 0.000 0.409 317 V N 3.781 123.633 119.914 -0.104 0.000 2.350 317 V HA 0.241 4.361 4.120 -0.000 0.000 0.276 317 V C 0.413 176.397 176.094 -0.184 0.000 1.028 317 V CA -0.416 61.716 62.300 -0.281 0.000 0.860 317 V CB 0.936 32.491 31.823 -0.447 0.000 0.990 317 V HN 0.819 nan 8.190 nan 0.000 0.453 318 T N 3.348 117.802 114.554 -0.167 0.000 2.910 318 T HA 0.841 5.191 4.350 -0.000 0.000 0.287 318 T C -0.600 174.042 174.700 -0.097 0.000 1.050 318 T CA -0.861 61.188 62.100 -0.087 0.000 1.011 318 T CB 1.738 70.579 68.868 -0.045 0.000 1.195 318 T HN 0.274 nan 8.240 nan 0.000 0.540 319 L N 0.635 121.857 121.223 -0.003 0.000 2.303 319 L HA 0.829 5.169 4.340 -0.000 0.000 0.266 319 L C -0.023 176.902 176.870 0.092 0.000 1.011 319 L CA -1.036 53.818 54.840 0.023 0.000 0.818 319 L CB 2.074 44.190 42.059 0.095 0.000 1.326 319 L HN 0.854 nan 8.230 nan 0.000 0.435 320 S N 0.270 116.023 115.700 0.089 0.000 2.533 320 S HA 0.659 5.129 4.470 -0.000 0.000 0.271 320 S C -2.051 172.691 174.600 0.235 0.000 1.143 320 S CA -0.395 57.840 58.200 0.059 0.000 0.891 320 S CB 1.471 64.625 63.200 -0.077 0.000 1.105 320 S HN 0.458 nan 8.310 nan 0.000 0.468 321 Y N 2.976 123.359 120.300 0.137 0.000 2.399 321 Y HA 0.432 4.982 4.550 0.000 0.000 0.327 321 Y C -0.276 175.698 175.900 0.124 0.000 1.111 321 Y CA -0.769 57.459 58.100 0.214 0.000 1.047 321 Y CB 1.132 39.923 38.460 0.552 0.000 1.259 321 Y HN 0.920 nan 8.280 nan 0.000 0.434 322 K N 4.154 124.267 120.400 -0.479 0.000 3.156 322 K HA -0.252 4.068 4.320 -0.000 0.000 0.266 322 K C 0.500 176.998 176.600 -0.170 0.000 0.966 322 K CA 1.184 57.256 56.287 -0.359 0.000 0.719 322 K CB -1.432 30.812 32.500 -0.426 0.000 1.333 322 K HN 0.858 nan 8.250 nan 0.000 0.468 323 S N -2.534 113.082 115.700 -0.139 0.000 3.146 323 S HA -0.248 4.222 4.470 -0.000 0.000 0.285 323 S C 0.089 174.603 174.600 -0.144 0.000 1.293 323 S CA 1.796 59.925 58.200 -0.118 0.000 1.137 323 S CB -0.808 62.337 63.200 -0.093 0.000 1.357 323 S HN 0.534 nan 8.310 nan 0.000 0.678 324 K N 1.545 121.838 120.400 -0.178 0.000 2.276 324 K HA 0.339 4.659 4.320 -0.000 0.000 0.283 324 K C 0.258 176.534 176.600 -0.541 0.000 1.044 324 K CA -0.150 55.939 56.287 -0.331 0.000 0.944 324 K CB 0.682 32.953 32.500 -0.381 0.000 1.012 324 K HN 0.378 nan 8.250 nan 0.000 0.472 325 Q N 3.151 122.657 119.800 -0.491 0.000 2.243 325 Q HA 0.309 4.649 4.340 -0.000 0.000 0.252 325 Q C -1.339 174.305 176.000 -0.593 0.000 0.909 325 Q CA -0.483 55.073 55.803 -0.412 0.000 0.922 325 Q CB 0.600 29.219 28.738 -0.198 0.000 1.215 325 Q HN 0.374 nan 8.270 nan 0.000 0.427 326 F N 1.174 121.136 119.950 0.020 0.000 2.561 326 F HA 0.402 4.929 4.527 0.000 0.000 0.321 326 F C 0.412 176.217 175.800 0.008 0.000 1.065 326 F CA -0.842 57.176 58.000 0.030 0.000 0.934 326 F CB 1.655 40.689 39.000 0.057 0.000 1.215 326 F HN 0.823 nan 8.300 nan 0.000 0.471 327 C N 0.496 119.920 119.300 0.205 0.000 4.617 327 C HA -0.205 4.255 4.460 -0.000 0.000 0.260 327 C C 2.254 177.278 174.990 0.057 0.000 1.288 327 C CA 0.394 59.480 59.018 0.113 0.000 1.668 327 C CB -2.380 25.418 27.740 0.097 0.000 1.518 327 C HN 0.989 nan 8.230 nan 0.000 0.708 328 K N 2.107 122.533 120.400 0.043 0.000 2.147 328 K HA 0.002 4.322 4.320 -0.000 0.000 0.205 328 K C 1.836 178.448 176.600 0.021 0.000 1.049 328 K CA 2.284 58.581 56.287 0.017 0.000 0.936 328 K CB -0.682 31.819 32.500 0.002 0.000 0.722 328 K HN 0.686 nan 8.250 nan 0.000 0.446 329 G N -1.487 107.331 108.800 0.031 0.000 2.650 329 G HA2 0.151 4.111 3.960 -0.000 0.000 0.214 329 G HA3 0.151 4.111 3.960 -0.000 0.000 0.214 329 G C 0.167 175.082 174.900 0.026 0.000 1.136 329 G CA 0.442 45.557 45.100 0.027 0.000 0.789 329 G HN 0.370 nan 8.290 nan 0.000 0.536 330 A N 0.753 123.591 122.820 0.030 0.000 3.422 330 A HA 0.619 4.939 4.320 -0.000 0.000 0.271 330 A C -2.752 174.846 177.584 0.024 0.000 1.104 330 A CA -0.867 51.185 52.037 0.025 0.000 0.899 330 A CB 1.111 20.128 19.000 0.028 0.000 1.309 330 A HN 0.115 nan 8.150 nan 0.000 0.580 331 P HA 0.407 nan 4.420 nan 0.000 0.276 331 P C 0.702 178.000 177.300 -0.003 0.000 1.252 331 P CA 0.223 63.324 63.100 0.002 0.000 0.802 331 P CB 0.928 32.625 31.700 -0.004 0.000 1.035 332 G N 0.871 109.655 108.800 -0.026 0.000 2.606 332 G HA2 0.336 4.296 3.960 -0.000 0.000 0.252 332 G HA3 0.336 4.296 3.960 -0.000 0.000 0.252 332 G C -0.615 174.285 174.900 0.001 0.000 1.206 332 G CA -0.517 44.571 45.100 -0.019 0.000 0.861 332 G HN 0.564 nan 8.290 nan 0.000 0.561 333 R N -0.082 120.438 120.500 0.033 0.000 2.437 333 R HA 0.565 4.905 4.340 -0.000 0.000 0.310 333 R C -1.892 174.480 176.300 0.121 0.000 0.955 333 R CA -0.715 55.419 56.100 0.057 0.000 0.851 333 R CB 1.020 31.333 30.300 0.022 0.000 1.161 333 R HN 0.394 nan 8.270 nan 0.000 0.446 334 F N 4.339 124.280 119.950 -0.014 0.000 2.569 334 F HA 0.463 4.990 4.527 -0.000 0.000 0.312 334 F C -1.493 174.287 175.800 -0.034 0.000 1.109 334 F CA -0.700 57.288 58.000 -0.021 0.000 0.919 334 F CB 1.847 40.883 39.000 0.061 0.000 1.211 334 F HN 0.159 nan 8.300 nan 0.000 0.446 335 V N 6.326 125.801 119.914 -0.731 0.000 2.384 335 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 335 V C -0.956 174.803 176.094 -0.559 0.000 1.020 335 V CA -0.769 61.279 62.300 -0.420 0.000 0.850 335 V CB 1.111 32.749 31.823 -0.308 0.000 0.987 335 V HN 0.626 nan 8.190 nan 0.000 0.436 336 Y N 2.250 122.488 120.300 -0.104 0.000 2.308 336 Y HA 0.536 5.086 4.550 0.000 0.000 0.329 336 Y C 0.924 176.794 175.900 -0.050 0.000 1.111 336 Y CA -0.008 58.085 58.100 -0.013 0.000 1.179 336 Y CB 1.787 40.323 38.460 0.127 0.000 1.201 336 Y HN 0.566 nan 8.280 nan 0.000 0.483 337 T N 2.725 117.337 114.554 0.097 0.000 2.856 337 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 337 T C -0.662 174.240 174.700 0.337 0.000 1.008 337 T CA -0.796 61.366 62.100 0.102 0.000 0.997 337 T CB 1.236 70.025 68.868 -0.131 0.000 0.992 337 T HN 0.699 nan 8.240 nan 0.000 0.454 338 A N 2.228 125.232 122.820 0.306 0.000 2.290 338 A HA 0.566 4.886 4.320 -0.000 0.000 0.310 338 A C 1.146 178.960 177.584 0.382 0.000 1.202 338 A CA -0.550 51.678 52.037 0.319 0.000 0.837 338 A CB 0.321 19.424 19.000 0.172 0.000 1.139 338 A HN 0.845 nan 8.150 nan 0.000 0.509 339 L N 2.218 123.610 121.223 0.283 0.000 2.191 339 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 339 L C 1.678 178.619 176.870 0.119 0.000 1.103 339 L CA 2.311 57.190 54.840 0.065 0.000 0.769 339 L CB -0.416 41.424 42.059 -0.364 0.000 0.908 339 L HN 0.863 nan 8.230 nan 0.000 0.438 340 N N -0.392 118.367 118.700 0.098 0.000 2.313 340 N HA -0.051 4.689 4.740 -0.000 0.000 0.207 340 N C 0.329 175.907 175.510 0.113 0.000 1.141 340 N CA -0.112 52.993 53.050 0.092 0.000 0.830 340 N CB -0.571 37.944 38.487 0.046 0.000 1.008 340 N HN 0.471 nan 8.380 nan 0.000 0.481 341 E N 1.338 121.623 120.200 0.142 0.000 2.502 341 E HA 0.045 4.395 4.350 -0.000 0.000 0.261 341 E C -1.647 175.023 176.600 0.117 0.000 0.974 341 E CA -1.037 55.435 56.400 0.119 0.000 0.936 341 E CB 0.722 30.499 29.700 0.128 0.000 0.926 341 E HN 0.030 nan 8.360 nan 0.000 0.459 342 P HA -0.186 nan 4.420 nan 0.000 0.215 342 P C 0.969 178.338 177.300 0.116 0.000 1.153 342 P CA 2.341 65.494 63.100 0.089 0.000 0.853 342 P CB -0.059 31.669 31.700 0.046 0.000 0.788 343 T N -3.290 111.320 114.554 0.094 0.000 2.904 343 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 343 T C 1.845 176.626 174.700 0.135 0.000 1.059 343 T CA 0.868 63.034 62.100 0.110 0.000 1.137 343 T CB -1.165 67.742 68.868 0.064 0.000 0.879 343 T HN 0.031 nan 8.240 nan 0.000 0.467 344 I N 1.607 122.254 120.570 0.129 0.000 2.286 344 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 344 I C 2.544 178.768 176.117 0.178 0.000 1.104 344 I CA 1.694 63.065 61.300 0.118 0.000 1.397 344 I CB -0.429 37.695 38.000 0.207 0.000 1.072 344 I HN 0.239 nan 8.210 nan 0.000 0.417 345 D N 0.187 120.730 120.400 0.238 0.000 2.144 345 D HA -0.270 4.370 4.640 -0.000 0.000 0.199 345 D C 2.097 178.543 176.300 0.244 0.000 0.984 345 D CA 1.187 55.353 54.000 0.277 0.000 0.834 345 D CB -0.082 40.833 40.800 0.192 0.000 0.955 345 D HN 0.313 nan 8.370 nan 0.000 0.465 346 Y N 0.451 120.800 120.300 0.081 0.000 2.224 346 Y HA -0.024 4.526 4.550 -0.000 0.000 0.289 346 Y C 2.185 178.104 175.900 0.031 0.000 1.146 346 Y CA 1.927 60.058 58.100 0.052 0.000 1.182 346 Y CB -0.643 37.834 38.460 0.029 0.000 0.983 346 Y HN 0.005 nan 8.280 nan 0.000 0.524 347 G N -0.467 108.318 108.800 -0.026 0.000 2.446 347 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 347 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 347 G C 1.491 176.270 174.900 -0.202 0.000 1.168 347 G CA 1.070 46.060 45.100 -0.184 0.000 0.771 347 G HN 0.414 nan 8.290 nan 0.000 0.551 348 F N 0.994 120.919 119.950 -0.041 0.000 2.134 348 F HA -0.023 4.504 4.527 -0.000 0.000 0.299 348 F C 3.086 178.841 175.800 -0.074 0.000 1.097 348 F CA 1.466 59.439 58.000 -0.045 0.000 1.264 348 F CB -0.550 38.435 39.000 -0.026 0.000 1.001 348 F HN 0.178 nan 8.300 nan 0.000 0.479 349 Q N -0.239 119.613 119.800 0.087 0.000 2.135 349 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 349 Q C 2.303 178.242 176.000 -0.101 0.000 0.981 349 Q CA 1.551 57.347 55.803 -0.012 0.000 0.856 349 Q CB -0.243 28.477 28.738 -0.029 0.000 0.902 349 Q HN 0.403 nan 8.270 nan 0.000 0.425 350 R N 0.256 120.619 120.500 -0.228 0.000 2.073 350 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 350 R C 2.324 178.567 176.300 -0.095 0.000 1.134 350 R CA 1.123 57.091 56.100 -0.219 0.000 0.952 350 R CB -0.341 29.773 30.300 -0.309 0.000 0.850 350 R HN 0.233 nan 8.270 nan 0.000 0.433 351 L N 0.442 121.631 121.223 -0.056 0.000 2.083 351 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 351 L C 2.649 179.532 176.870 0.021 0.000 1.083 351 L CA 1.142 55.980 54.840 -0.003 0.000 0.752 351 L CB -0.373 41.708 42.059 0.037 0.000 0.899 351 L HN 0.178 nan 8.230 nan 0.000 0.433 352 Q N 0.785 120.604 119.800 0.033 0.000 2.197 352 Q HA -0.228 4.112 4.340 -0.000 0.000 0.207 352 Q C 1.977 177.983 176.000 0.011 0.000 0.984 352 Q CA 1.725 57.544 55.803 0.027 0.000 0.869 352 Q CB -0.007 28.745 28.738 0.024 0.000 0.906 352 Q HN 0.355 nan 8.270 nan 0.000 0.426 353 K N -1.113 119.284 120.400 -0.004 0.000 2.296 353 K HA -0.018 4.302 4.320 -0.000 0.000 0.200 353 K C 1.490 178.091 176.600 0.000 0.000 1.048 353 K CA 1.232 57.516 56.287 -0.005 0.000 0.966 353 K CB 0.437 32.927 32.500 -0.017 0.000 0.754 353 K HN 0.296 nan 8.250 nan 0.000 0.466 354 V N -2.646 117.269 119.914 0.002 0.000 3.485 354 V HA 0.229 4.349 4.120 -0.000 0.000 0.280 354 V C 0.499 176.604 176.094 0.019 0.000 1.495 354 V CA -0.533 61.771 62.300 0.007 0.000 1.018 354 V CB 0.071 31.894 31.823 -0.001 0.000 0.818 354 V HN -0.048 nan 8.190 nan 0.000 0.436 355 I N 3.184 123.770 120.570 0.026 0.000 2.618 355 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 355 I C -2.037 174.115 176.117 0.059 0.000 1.146 355 I CA -1.449 59.877 61.300 0.042 0.000 1.425 355 I CB 0.392 38.418 38.000 0.044 0.000 1.383 355 I HN 0.175 nan 8.210 nan 0.000 0.562 356 P HA 0.168 nan 4.420 nan 0.000 0.268 356 P C -0.535 176.873 177.300 0.180 0.000 1.205 356 P CA -0.047 63.113 63.100 0.099 0.000 0.771 356 P CB 0.466 32.227 31.700 0.101 0.000 0.858 357 R N 2.216 122.799 120.500 0.139 0.000 2.312 357 R HA 0.379 4.719 4.340 -0.000 0.000 0.311 357 R C 0.325 176.753 176.300 0.214 0.000 1.004 357 R CA -0.490 55.710 56.100 0.167 0.000 0.902 357 R CB 0.873 31.218 30.300 0.076 0.000 1.073 357 R HN 0.642 nan 8.270 nan 0.000 0.457 358 H N 2.146 121.216 119.070 -0.000 0.000 2.544 358 H HA 0.262 4.818 4.556 -0.000 0.000 0.342 358 H C -2.022 173.305 175.328 -0.002 0.000 1.185 358 H CA -2.309 53.738 56.048 -0.001 0.000 1.264 358 H CB 1.530 31.292 29.762 0.000 0.000 1.607 358 H HN 0.255 nan 8.280 nan 0.000 0.550 359 P HA -0.012 nan 4.420 nan 0.000 0.265 359 P C 0.794 178.129 177.300 0.059 0.000 1.193 359 P CA 1.022 64.156 63.100 0.056 0.000 0.765 359 P CB 0.403 32.123 31.700 0.033 0.000 0.823 360 G N 1.540 110.362 108.800 0.037 0.000 2.176 360 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.253 360 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.253 360 G C 0.076 174.989 174.900 0.021 0.000 0.979 360 G CA -0.286 44.829 45.100 0.025 0.000 0.641 360 G HN 0.500 nan 8.290 nan 0.000 0.530 361 D N 2.006 122.424 120.400 0.031 0.000 2.382 361 D HA 0.429 5.069 4.640 -0.000 0.000 0.240 361 D C -0.945 175.359 176.300 0.007 0.000 1.146 361 D CA -0.462 53.548 54.000 0.017 0.000 0.897 361 D CB 0.816 41.633 40.800 0.028 0.000 1.197 361 D HN 0.293 nan 8.370 nan 0.000 0.432 362 P HA 0.055 nan 4.420 nan 0.000 0.273 362 P C 0.532 177.829 177.300 -0.005 0.000 1.250 362 P CA -0.298 62.797 63.100 -0.008 0.000 0.793 362 P CB 1.046 32.736 31.700 -0.017 0.000 1.011 363 E N 0.406 120.602 120.200 -0.006 0.000 2.077 363 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 363 E C 0.674 177.270 176.600 -0.006 0.000 0.989 363 E CA 0.719 57.117 56.400 -0.004 0.000 0.800 363 E CB 0.192 29.890 29.700 -0.005 0.000 0.746 363 E HN 0.292 nan 8.360 nan 0.000 0.452 364 R N 0.853 121.344 120.500 -0.014 0.000 2.343 364 R HA 0.287 4.627 4.340 -0.000 0.000 0.320 364 R C -0.837 175.447 176.300 -0.027 0.000 0.956 364 R CA -0.485 55.603 56.100 -0.019 0.000 0.836 364 R CB 0.738 31.022 30.300 -0.027 0.000 1.151 364 R HN 0.030 nan 8.270 nan 0.000 0.450 365 L N 6.652 127.862 121.223 -0.022 0.000 2.410 365 L HA 0.299 4.639 4.340 -0.000 0.000 0.273 365 L C -1.805 175.031 176.870 -0.056 0.000 1.152 365 L CA -1.946 52.875 54.840 -0.030 0.000 0.855 365 L CB 0.584 42.635 42.059 -0.015 0.000 1.129 365 L HN 0.476 nan 8.230 nan 0.000 0.463 366 P HA 0.093 nan 4.420 nan 0.000 0.272 366 P C 0.011 177.230 177.300 -0.135 0.000 1.230 366 P CA -0.379 62.654 63.100 -0.111 0.000 0.788 366 P CB 0.693 32.336 31.700 -0.095 0.000 0.949 367 K N 0.826 121.077 120.400 -0.249 0.000 2.103 367 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 367 K C 1.665 178.204 176.600 -0.102 0.000 1.048 367 K CA 1.682 57.757 56.287 -0.354 0.000 0.930 367 K CB -0.167 31.831 32.500 -0.836 0.000 0.716 367 K HN 0.447 nan 8.250 nan 0.000 0.444 368 E N 0.324 120.467 120.200 -0.095 0.000 2.118 368 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 368 E C 1.906 178.507 176.600 0.001 0.000 0.992 368 E CA 1.060 57.444 56.400 -0.026 0.000 0.804 368 E CB -0.058 29.616 29.700 -0.043 0.000 0.741 368 E HN 0.029 nan 8.360 nan 0.000 0.458 369 V N 0.496 120.397 119.914 -0.021 0.000 2.407 369 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 369 V C 2.166 178.265 176.094 0.009 0.000 1.041 369 V CA 1.126 63.413 62.300 -0.023 0.000 1.040 369 V CB -0.419 31.376 31.823 -0.048 0.000 0.671 369 V HN 0.245 nan 8.190 nan 0.000 0.455 370 L N -0.552 120.695 121.223 0.041 0.000 2.013 370 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 370 L C 2.423 179.361 176.870 0.114 0.000 1.073 370 L CA 1.739 56.637 54.840 0.097 0.000 0.753 370 L CB -0.573 41.603 42.059 0.195 0.000 0.890 370 L HN 0.307 nan 8.230 nan 0.000 0.432 371 L N -0.702 120.611 121.223 0.149 0.000 2.072 371 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 371 L C 2.795 179.708 176.870 0.071 0.000 1.079 371 L CA 0.865 55.782 54.840 0.129 0.000 0.752 371 L CB -0.529 41.633 42.059 0.171 0.000 0.906 371 L HN 0.231 nan 8.230 nan 0.000 0.436 372 K N 1.052 121.482 120.400 0.050 0.000 2.020 372 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 372 K C 2.191 178.803 176.600 0.019 0.000 1.050 372 K CA 1.763 58.065 56.287 0.025 0.000 0.929 372 K CB -0.077 32.424 32.500 0.001 0.000 0.714 372 K HN 0.279 nan 8.250 nan 0.000 0.443 373 R N -0.275 120.232 120.500 0.012 0.000 2.115 373 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 373 R C 2.432 178.753 176.300 0.035 0.000 1.100 373 R CA 0.874 56.985 56.100 0.018 0.000 0.980 373 R CB -0.277 30.029 30.300 0.009 0.000 0.875 373 R HN 0.226 nan 8.270 nan 0.000 0.445 374 A N 1.531 124.374 122.820 0.039 0.000 1.902 374 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 374 A C 2.362 179.969 177.584 0.037 0.000 1.181 374 A CA 1.751 53.809 52.037 0.036 0.000 0.623 374 A CB -0.544 18.473 19.000 0.028 0.000 0.818 374 A HN 0.378 nan 8.150 nan 0.000 0.443 375 A N -0.219 122.624 122.820 0.039 0.000 1.929 375 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 375 A C 1.735 179.342 177.584 0.038 0.000 1.176 375 A CA 1.649 53.710 52.037 0.041 0.000 0.628 375 A CB -0.477 18.548 19.000 0.041 0.000 0.816 375 A HN 0.445 nan 8.150 nan 0.000 0.444 376 D N 0.347 120.767 120.400 0.034 0.000 2.104 376 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 376 D C 1.921 178.239 176.300 0.030 0.000 0.994 376 D CA 1.207 55.226 54.000 0.031 0.000 0.830 376 D CB -0.338 40.482 40.800 0.034 0.000 0.959 376 D HN 0.464 nan 8.370 nan 0.000 0.452 377 L N 0.211 121.454 121.223 0.033 0.000 2.056 377 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 377 L C 2.550 179.434 176.870 0.023 0.000 1.078 377 L CA 0.532 55.387 54.840 0.025 0.000 0.749 377 L CB -0.306 41.770 42.059 0.028 0.000 0.901 377 L HN -0.071 nan 8.230 nan 0.000 0.433 378 V N -0.316 119.626 119.914 0.047 0.000 2.427 378 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 378 V C 2.321 178.465 176.094 0.084 0.000 1.051 378 V CA 1.536 63.889 62.300 0.088 0.000 1.048 378 V CB -0.451 31.437 31.823 0.110 0.000 0.666 378 V HN 0.433 nan 8.190 nan 0.000 0.456 379 E N 0.520 120.755 120.200 0.058 0.000 2.110 379 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 379 E C 2.286 178.893 176.600 0.012 0.000 0.988 379 E CA 1.312 57.740 56.400 0.047 0.000 0.804 379 E CB -0.311 29.412 29.700 0.037 0.000 0.745 379 E HN 0.606 nan 8.360 nan 0.000 0.458 380 A N 0.649 123.464 122.820 -0.008 0.000 2.067 380 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 380 A C 2.051 179.573 177.584 -0.103 0.000 1.158 380 A CA 0.887 52.901 52.037 -0.039 0.000 0.661 380 A CB -0.311 18.672 19.000 -0.029 0.000 0.801 380 A HN 0.117 nan 8.150 nan 0.000 0.452 381 L N -3.301 117.825 121.223 -0.161 0.000 2.102 381 L HA 0.008 4.348 4.340 -0.000 0.000 0.202 381 L C 1.753 178.272 176.870 -0.585 0.000 1.076 381 L CA 1.029 55.607 54.840 -0.437 0.000 0.761 381 L CB -0.189 41.516 42.059 -0.590 0.000 0.921 381 L HN 0.444 nan 8.230 nan 0.000 0.444 382 Y N -0.752 119.551 120.300 0.004 0.000 2.563 382 Y HA 0.350 4.900 4.550 -0.000 0.000 0.250 382 Y C 1.326 177.228 175.900 0.003 0.000 1.126 382 Y CA -0.784 57.318 58.100 0.003 0.000 1.231 382 Y CB 0.033 38.494 38.460 0.002 0.000 1.288 382 Y HN -0.053 nan 8.280 nan 0.000 0.537 383 G N 0.730 109.591 108.800 0.101 0.000 2.569 383 G HA2 0.427 4.387 3.960 -0.000 0.000 0.249 383 G HA3 0.427 4.387 3.960 -0.000 0.000 0.249 383 G C 0.161 175.090 174.900 0.048 0.000 1.216 383 G CA -0.050 45.091 45.100 0.069 0.000 0.845 383 G HN 0.044 nan 8.290 nan 0.000 0.568 384 M N 0.000 119.624 119.600 0.041 0.000 2.572 384 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 384 M CA 0.000 55.318 55.300 0.030 0.000 0.988 384 M CB 0.000 32.612 32.600 0.020 0.000 1.302 384 M HN 0.000 nan 8.290 nan 0.000 0.411