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 1rj7_1_I DATA FIRST_RESID 247 DATA SEQUENCE QPAVVHLQGQ GSAIQVKNDL SGGVLNDWSR ITMNPKVFKL HPRSGELEVL DATA SEQUENCE VDGTYFIYSQ VEVYYINFTD FASYEVVVDE KPFLQCTRSI ETGKTNYNTC DATA SEQUENCE YTAGVCLLKA RQKIAVKMVH ADISINMSKH TTFFGAIRLG EAP 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 247 Q HA 0.000 nan 4.340 nan 0.000 0.214 247 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 247 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 247 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 248 P HA 0.346 nan 4.420 nan 0.000 0.268 248 P C -1.420 175.906 177.300 0.044 0.000 1.204 248 P CA 0.268 63.372 63.100 0.008 0.000 0.768 248 P CB 1.181 32.890 31.700 0.014 0.000 0.842 249 A N 2.418 125.277 122.820 0.066 0.000 2.317 249 A HA 0.661 4.981 4.320 0.000 0.000 0.327 249 A C -0.105 177.688 177.584 0.348 0.000 1.178 249 A CA -0.482 51.644 52.037 0.150 0.000 0.817 249 A CB 0.881 19.929 19.000 0.080 0.000 1.189 249 A HN 0.487 nan 8.150 nan 0.000 0.489 250 V N -0.103 120.007 119.914 0.327 0.000 3.141 250 V HA 0.936 5.056 4.120 0.000 0.000 0.312 250 V C -0.620 175.474 176.094 0.000 0.000 1.157 250 V CA -0.793 61.645 62.300 0.229 0.000 1.041 250 V CB 1.280 33.181 31.823 0.130 0.000 1.071 250 V HN 1.527 nan 8.190 nan 0.000 0.441 251 V N 1.061 120.770 119.914 -0.341 0.000 2.851 251 V HA 0.729 4.849 4.120 0.000 0.000 0.307 251 V C -1.775 174.149 176.094 -0.282 0.000 1.129 251 V CA -0.157 61.874 62.300 -0.449 0.000 0.932 251 V CB 1.982 33.214 31.823 -0.984 0.000 1.024 251 V HN 1.366 nan 8.190 nan 0.000 0.426 252 H N 5.685 124.606 119.070 -0.247 0.000 2.823 252 H HA 0.684 5.240 4.556 0.000 0.000 0.332 252 H C -1.357 173.863 175.328 -0.180 0.000 0.980 252 H CA -0.365 55.580 56.048 -0.172 0.000 1.286 252 H CB 1.461 31.210 29.762 -0.020 0.000 1.541 252 H HN 0.720 nan 8.280 nan 0.000 0.521 253 L N 4.720 125.583 121.223 -0.600 0.000 2.295 253 L HA 0.441 4.781 4.340 0.000 0.000 0.285 253 L C -0.171 176.525 176.870 -0.291 0.000 1.035 253 L CA -0.628 53.946 54.840 -0.443 0.000 0.806 253 L CB 1.682 43.296 42.059 -0.741 0.000 1.214 253 L HN 0.551 nan 8.230 nan 0.000 0.426 254 Q N 1.415 121.260 119.800 0.074 0.000 2.312 254 Q HA 0.427 4.767 4.340 0.000 0.000 0.263 254 Q C 0.128 176.403 176.000 0.458 0.000 0.995 254 Q CA -0.763 55.200 55.803 0.268 0.000 0.853 254 Q CB 2.363 31.213 28.738 0.187 0.000 1.300 254 Q HN 0.806 nan 8.270 nan 0.000 0.448 255 G N 1.739 110.814 108.800 0.458 0.000 2.559 255 G HA2 0.153 4.114 3.960 0.000 0.000 0.235 255 G HA3 0.153 4.114 3.960 0.000 0.000 0.235 255 G C -0.484 174.458 174.900 0.069 0.000 1.266 255 G CA 0.021 45.216 45.100 0.159 0.000 0.847 255 G HN 0.608 nan 8.290 nan 0.000 0.583 256 Q N 0.152 119.944 119.800 -0.012 0.000 2.456 256 Q HA 0.689 5.030 4.340 0.000 0.000 0.284 256 Q C 0.085 176.057 176.000 -0.047 0.000 1.061 256 Q CA -0.627 55.169 55.803 -0.012 0.000 0.799 256 Q CB 1.789 30.538 28.738 0.017 0.000 1.445 256 Q HN 1.967 nan 8.270 nan 0.000 0.411 257 G N 1.037 109.817 108.800 -0.033 0.000 2.782 257 G HA2 -0.188 3.772 3.960 0.000 0.000 0.228 257 G HA3 -0.188 3.772 3.960 0.000 0.000 0.228 257 G C -0.102 174.775 174.900 -0.039 0.000 1.372 257 G CA -0.318 44.760 45.100 -0.036 0.000 0.862 257 G HN 1.458 nan 8.290 nan 0.000 0.547 258 S N -0.084 115.596 115.700 -0.034 0.000 2.633 258 S HA 0.738 5.208 4.470 0.000 0.000 0.257 258 S C 1.114 175.702 174.600 -0.020 0.000 1.265 258 S CA 0.679 58.864 58.200 -0.025 0.000 0.980 258 S CB 0.832 64.021 63.200 -0.018 0.000 1.017 258 S HN 2.471 nan 8.310 nan 0.000 0.577 259 A N 0.119 122.944 122.820 0.008 0.000 2.531 259 A HA 0.411 4.731 4.320 0.000 0.000 0.236 259 A C 0.147 177.748 177.584 0.028 0.000 1.062 259 A CA -0.324 51.751 52.037 0.064 0.000 0.760 259 A CB -0.702 18.402 19.000 0.174 0.000 0.995 259 A HN 0.716 nan 8.150 nan 0.000 0.501 260 I N 2.169 122.743 120.570 0.007 0.000 2.315 260 I HA 0.143 4.313 4.170 0.000 0.000 0.291 260 I C -0.188 175.903 176.117 -0.044 0.000 1.006 260 I CA -0.395 60.878 61.300 -0.045 0.000 1.265 260 I CB 1.448 39.385 38.000 -0.105 0.000 1.387 260 I HN 0.556 nan 8.210 nan 0.000 0.475 261 Q N 6.226 125.997 119.800 -0.048 0.000 2.566 261 Q HA 0.149 4.489 4.340 0.000 0.000 0.221 261 Q C 1.168 177.118 176.000 -0.083 0.000 1.195 261 Q CA -0.214 55.550 55.803 -0.065 0.000 0.967 261 Q CB 1.082 29.794 28.738 -0.043 0.000 1.337 261 Q HN 0.599 nan 8.270 nan 0.000 0.553 262 V N 2.435 122.282 119.914 -0.112 0.000 2.250 262 V HA -0.383 3.737 4.120 0.000 0.000 0.253 262 V C 2.380 178.397 176.094 -0.127 0.000 1.065 262 V CA 2.515 64.739 62.300 -0.128 0.000 1.039 262 V CB -0.323 31.406 31.823 -0.157 0.000 0.647 262 V HN 0.703 nan 8.190 nan 0.000 0.446 263 K N -0.327 119.982 120.400 -0.152 0.000 2.032 263 K HA -0.226 4.094 4.320 0.000 0.000 0.209 263 K C 1.936 178.512 176.600 -0.039 0.000 1.048 263 K CA 2.026 58.235 56.287 -0.130 0.000 0.927 263 K CB -0.185 32.245 32.500 -0.117 0.000 0.712 263 K HN 0.536 nan 8.250 nan 0.000 0.441 264 N N 0.276 118.953 118.700 -0.038 0.000 2.368 264 N HA -0.070 4.670 4.740 0.000 0.000 0.176 264 N C 0.623 176.118 175.510 -0.025 0.000 1.021 264 N CA 0.948 53.986 53.050 -0.020 0.000 0.888 264 N CB 0.202 38.677 38.487 -0.019 0.000 0.995 264 N HN 0.234 nan 8.380 nan 0.000 0.437 265 D N 0.087 120.462 120.400 -0.041 0.000 2.417 265 D HA 0.233 4.873 4.640 0.000 0.000 0.207 265 D C 0.172 176.439 176.300 -0.055 0.000 1.075 265 D CA 0.187 54.159 54.000 -0.047 0.000 0.851 265 D CB 1.138 41.904 40.800 -0.056 0.000 0.976 265 D HN 0.116 nan 8.370 nan 0.000 0.505 266 L N 0.553 121.743 121.223 -0.055 0.000 2.365 266 L HA 0.383 4.723 4.340 0.000 0.000 0.273 266 L C -0.143 176.711 176.870 -0.026 0.000 1.000 266 L CA -0.718 54.089 54.840 -0.054 0.000 0.819 266 L CB 2.371 44.384 42.059 -0.077 0.000 1.284 266 L HN -0.345 nan 8.230 nan 0.000 0.418 267 S N 1.215 116.905 115.700 -0.018 0.000 2.474 267 S HA 0.343 4.813 4.470 0.000 0.000 0.276 267 S C 0.995 175.598 174.600 0.005 0.000 1.227 267 S CA 0.136 58.336 58.200 -0.001 0.000 1.050 267 S CB 1.054 64.254 63.200 -0.001 0.000 0.939 267 S HN 1.042 nan 8.310 nan 0.000 0.490 268 G N 2.360 111.175 108.800 0.024 0.000 2.258 268 G HA2 -0.115 3.845 3.960 0.000 0.000 0.274 268 G HA3 -0.115 3.845 3.960 0.000 0.000 0.274 268 G C 1.060 175.975 174.900 0.025 0.000 1.021 268 G CA 0.380 45.501 45.100 0.035 0.000 0.798 268 G HN 1.936 nan 8.290 nan 0.000 0.507 269 G N -2.999 105.805 108.800 0.006 0.000 2.189 269 G HA2 -0.093 3.867 3.960 0.000 0.000 0.267 269 G HA3 -0.093 3.867 3.960 0.000 0.000 0.267 269 G C 0.480 175.350 174.900 -0.049 0.000 0.975 269 G CA 0.662 45.746 45.100 -0.027 0.000 0.644 269 G HN 1.704 nan 8.290 nan 0.000 0.537 270 V N 2.858 122.749 119.914 -0.038 0.000 2.427 270 V HA 0.372 4.492 4.120 0.000 0.000 0.268 270 V C 1.324 177.370 176.094 -0.080 0.000 1.046 270 V CA -0.600 61.676 62.300 -0.040 0.000 0.970 270 V CB 1.175 32.998 31.823 0.001 0.000 1.001 270 V HN 0.340 nan 8.190 nan 0.000 0.476 271 L N 5.768 126.913 121.223 -0.131 0.000 2.499 271 L HA 0.182 4.522 4.340 0.000 0.000 0.273 271 L C 0.837 177.528 176.870 -0.299 0.000 1.195 271 L CA 0.130 54.795 54.840 -0.292 0.000 0.882 271 L CB 0.078 41.873 42.059 -0.441 0.000 1.133 271 L HN 0.945 nan 8.230 nan 0.000 0.483 272 N N -0.206 118.251 118.700 -0.404 0.000 2.217 272 N HA 0.035 4.776 4.740 0.000 0.000 0.239 272 N C -0.589 174.765 175.510 -0.261 0.000 1.330 272 N CA -0.355 52.563 53.050 -0.220 0.000 0.838 272 N CB 0.309 38.751 38.487 -0.075 0.000 1.287 272 N HN 0.417 nan 8.380 nan 0.000 0.498 273 D N 0.729 120.827 120.400 -0.504 0.000 2.432 273 D HA 0.272 4.912 4.640 0.000 0.000 0.265 273 D C -1.424 174.696 176.300 -0.300 0.000 1.160 273 D CA -0.038 53.787 54.000 -0.292 0.000 0.911 273 D CB 0.119 40.784 40.800 -0.226 0.000 1.052 273 D HN 0.193 nan 8.370 nan 0.000 0.508 274 W N 1.597 122.904 121.300 0.012 0.000 2.600 274 W HA 0.342 5.002 4.660 0.000 0.000 0.325 274 W C 0.263 176.783 176.519 0.001 0.000 1.034 274 W CA -1.123 56.230 57.345 0.013 0.000 1.226 274 W CB 1.896 31.375 29.460 0.032 0.000 1.379 274 W HN 0.055 nan 8.180 nan 0.000 0.466 275 S N 3.696 119.571 115.700 0.293 0.000 2.429 275 S HA 0.389 4.859 4.470 0.000 0.000 0.302 275 S C 0.010 174.671 174.600 0.103 0.000 1.115 275 S CA -0.940 57.352 58.200 0.153 0.000 1.095 275 S CB 0.284 63.553 63.200 0.115 0.000 0.987 275 S HN 0.505 nan 8.310 nan 0.000 0.474 276 R N 5.418 125.953 120.500 0.059 0.000 2.325 276 R HA 0.260 4.600 4.340 0.000 0.000 0.323 276 R C 1.158 177.474 176.300 0.027 0.000 1.177 276 R CA -0.239 55.866 56.100 0.009 0.000 1.018 276 R CB -0.525 29.768 30.300 -0.011 0.000 1.070 276 R HN 0.825 nan 8.270 nan 0.000 0.495 277 I N -0.985 119.611 120.570 0.044 0.000 2.480 277 I HA 0.071 4.241 4.170 0.000 0.000 0.251 277 I C 0.497 176.644 176.117 0.051 0.000 1.124 277 I CA 0.544 61.883 61.300 0.067 0.000 1.444 277 I CB 0.445 38.514 38.000 0.116 0.000 1.098 277 I HN 0.394 nan 8.210 nan 0.000 0.428 278 T N 1.559 116.139 114.554 0.044 0.000 2.916 278 T HA 0.614 4.964 4.350 0.000 0.000 0.298 278 T C -1.095 173.599 174.700 -0.010 0.000 1.031 278 T CA -0.605 61.511 62.100 0.027 0.000 0.993 278 T CB 1.535 70.426 68.868 0.037 0.000 1.045 278 T HN 0.315 nan 8.240 nan 0.000 0.454 279 M N 5.418 125.023 119.600 0.008 0.000 2.265 279 M HA 0.352 4.832 4.480 0.000 0.000 0.251 279 M C -1.467 174.893 176.300 0.101 0.000 1.005 279 M CA -0.658 54.650 55.300 0.014 0.000 0.998 279 M CB 1.374 33.960 32.600 -0.024 0.000 2.070 279 M HN 0.559 nan 8.290 nan 0.000 0.476 280 N N 5.964 124.792 118.700 0.213 0.000 2.431 280 N HA 0.230 4.970 4.740 0.000 0.000 0.265 280 N C -2.187 173.415 175.510 0.153 0.000 1.184 280 N CA -1.018 52.143 53.050 0.185 0.000 0.943 280 N CB 1.394 40.009 38.487 0.213 0.000 1.080 280 N HN 0.409 nan 8.380 nan 0.000 0.477 281 P HA 0.008 nan 4.420 nan 0.000 0.229 281 P C 0.656 177.964 177.300 0.013 0.000 1.160 281 P CA 0.960 64.086 63.100 0.043 0.000 0.777 281 P CB 0.395 32.110 31.700 0.025 0.000 0.814 282 K N -0.755 119.646 120.400 0.002 0.000 2.217 282 K HA 0.018 4.338 4.320 0.000 0.000 0.202 282 K C 1.399 177.954 176.600 -0.074 0.000 1.051 282 K CA 1.019 57.289 56.287 -0.028 0.000 0.952 282 K CB -0.094 32.391 32.500 -0.025 0.000 0.736 282 K HN 0.094 nan 8.250 nan 0.000 0.453 283 V N -0.372 119.467 119.914 -0.125 0.000 3.359 283 V HA 0.153 4.274 4.120 0.000 0.000 0.245 283 V C -0.030 175.767 176.094 -0.493 0.000 1.247 283 V CA 0.320 62.411 62.300 -0.348 0.000 1.145 283 V CB 0.231 31.738 31.823 -0.527 0.000 0.906 283 V HN -0.020 nan 8.190 nan 0.000 0.464 284 F N 0.490 120.443 119.950 0.006 0.000 2.563 284 F HA 0.705 5.232 4.527 0.000 0.000 0.316 284 F C -0.153 175.605 175.800 -0.069 0.000 1.076 284 F CA -1.049 56.929 58.000 -0.037 0.000 0.921 284 F CB 1.831 40.797 39.000 -0.057 0.000 1.209 284 F HN -0.247 nan 8.300 nan 0.000 0.462 285 K N 3.118 123.581 120.400 0.105 0.000 2.581 285 K HA 0.549 4.869 4.320 0.000 0.000 0.249 285 K C -2.192 174.332 176.600 -0.128 0.000 0.966 285 K CA -0.760 55.494 56.287 -0.054 0.000 0.811 285 K CB 2.064 34.486 32.500 -0.129 0.000 1.223 285 K HN 0.670 nan 8.250 nan 0.000 0.438 286 L N 4.867 126.005 121.223 -0.141 0.000 2.275 286 L HA 0.371 4.711 4.340 0.000 0.000 0.288 286 L C -0.901 175.873 176.870 -0.159 0.000 1.046 286 L CA -0.062 54.723 54.840 -0.091 0.000 0.805 286 L CB 0.801 42.837 42.059 -0.038 0.000 1.193 286 L HN 0.612 nan 8.230 nan 0.000 0.426 287 H N 6.627 125.735 119.070 0.064 0.000 2.741 287 H HA 0.236 4.792 4.556 0.000 0.000 0.282 287 H C -1.888 173.493 175.328 0.088 0.000 1.122 287 H CA -1.685 54.402 56.048 0.065 0.000 1.293 287 H CB 0.915 30.712 29.762 0.057 0.000 1.415 287 H HN 0.563 nan 8.280 nan 0.000 0.472 288 P HA -0.089 nan 4.420 nan 0.000 0.218 288 P C 1.428 178.797 177.300 0.115 0.000 1.149 288 P CA 0.964 64.146 63.100 0.137 0.000 0.817 288 P CB 0.396 32.149 31.700 0.089 0.000 0.785 289 R N 0.304 120.866 120.500 0.104 0.000 2.061 289 R HA -0.048 4.292 4.340 0.000 0.000 0.230 289 R C 2.514 178.852 176.300 0.064 0.000 1.140 289 R CA 2.117 58.258 56.100 0.068 0.000 0.940 289 R CB -1.054 29.282 30.300 0.059 0.000 0.839 289 R HN 0.292 nan 8.270 nan 0.000 0.429 290 S N -0.719 115.032 115.700 0.085 0.000 2.527 290 S HA 0.101 4.571 4.470 0.000 0.000 0.222 290 S C 1.424 176.091 174.600 0.111 0.000 0.985 290 S CA 0.369 58.609 58.200 0.067 0.000 0.921 290 S CB 0.597 63.816 63.200 0.033 0.000 0.772 290 S HN 0.568 nan 8.310 nan 0.000 0.529 291 G N 0.986 109.895 108.800 0.182 0.000 2.179 291 G HA2 -0.261 3.700 3.960 0.000 0.000 0.257 291 G HA3 -0.261 3.700 3.960 0.000 0.000 0.257 291 G C -0.311 174.808 174.900 0.366 0.000 1.010 291 G CA 0.260 45.549 45.100 0.315 0.000 0.736 291 G HN 0.633 nan 8.290 nan 0.000 0.513 292 E N -0.716 119.649 120.200 0.275 0.000 2.259 292 E HA 0.476 4.826 4.350 0.000 0.000 0.281 292 E C -0.026 176.751 176.600 0.295 0.000 1.027 292 E CA -0.846 55.708 56.400 0.256 0.000 0.838 292 E CB 1.428 31.197 29.700 0.114 0.000 1.066 292 E HN 0.206 nan 8.360 nan 0.000 0.401 293 L N 3.584 124.932 121.223 0.208 0.000 2.259 293 L HA 0.195 4.535 4.340 0.000 0.000 0.288 293 L C -0.337 176.592 176.870 0.098 0.000 1.051 293 L CA 0.087 54.951 54.840 0.040 0.000 0.824 293 L CB 0.750 42.627 42.059 -0.304 0.000 1.206 293 L HN 0.469 nan 8.230 nan 0.000 0.429 294 E N 4.072 124.364 120.200 0.154 0.000 2.227 294 E HA 0.437 4.787 4.350 0.000 0.000 0.282 294 E C -0.852 175.792 176.600 0.072 0.000 1.015 294 E CA -0.821 55.661 56.400 0.138 0.000 0.823 294 E CB 1.374 31.238 29.700 0.274 0.000 1.081 294 E HN 0.574 nan 8.360 nan 0.000 0.396 295 V N 3.319 123.210 119.914 -0.039 0.000 2.567 295 V HA 0.265 4.385 4.120 0.000 0.000 0.289 295 V C 0.547 176.574 176.094 -0.112 0.000 1.049 295 V CA -0.340 61.859 62.300 -0.169 0.000 0.969 295 V CB 1.193 32.731 31.823 -0.474 0.000 0.995 295 V HN 0.831 nan 8.190 nan 0.000 0.471 296 L N 4.308 125.460 121.223 -0.119 0.000 2.640 296 L HA 0.350 4.690 4.340 0.000 0.000 0.230 296 L C 0.245 177.087 176.870 -0.047 0.000 1.123 296 L CA 0.327 55.129 54.840 -0.065 0.000 0.900 296 L CB 0.888 42.909 42.059 -0.064 0.000 1.146 296 L HN 0.808 nan 8.230 nan 0.000 0.484 297 V N -5.389 114.503 119.914 -0.037 0.000 3.087 297 V HA 0.498 4.618 4.120 0.000 0.000 0.306 297 V C -0.994 175.143 176.094 0.073 0.000 1.187 297 V CA -1.241 61.061 62.300 0.003 0.000 0.999 297 V CB 1.974 33.788 31.823 -0.016 0.000 1.049 297 V HN -0.173 nan 8.190 nan 0.000 0.431 298 D N 1.479 121.914 120.400 0.058 0.000 2.449 298 D HA 0.594 5.234 4.640 0.000 0.000 0.236 298 D C 0.527 176.913 176.300 0.143 0.000 1.149 298 D CA 1.951 56.008 54.000 0.095 0.000 0.878 298 D CB 1.218 42.044 40.800 0.043 0.000 1.198 298 D HN 1.360 nan 8.370 nan 0.000 0.446 299 G N -0.206 108.730 108.800 0.226 0.000 2.322 299 G HA2 0.341 4.301 3.960 0.000 0.000 0.295 299 G HA3 0.341 4.301 3.960 0.000 0.000 0.295 299 G C -1.246 173.706 174.900 0.087 0.000 1.369 299 G CA -0.805 44.325 45.100 0.050 0.000 0.821 299 G HN 0.319 nan 8.290 nan 0.000 0.536 300 T N 1.007 115.505 114.554 -0.092 0.000 2.743 300 T HA 0.564 4.914 4.350 0.000 0.000 0.293 300 T C -1.218 173.409 174.700 -0.121 0.000 0.945 300 T CA 0.412 62.508 62.100 -0.006 0.000 1.030 300 T CB 0.367 69.233 68.868 -0.004 0.000 0.912 300 T HN 0.318 nan 8.240 nan 0.000 0.483 301 Y N 1.876 122.242 120.300 0.109 0.000 2.376 301 Y HA 0.521 5.071 4.550 0.000 0.000 0.340 301 Y C -0.413 175.641 175.900 0.257 0.000 0.965 301 Y CA -1.484 56.719 58.100 0.172 0.000 1.078 301 Y CB 1.355 39.892 38.460 0.128 0.000 1.193 301 Y HN 0.645 nan 8.280 nan 0.000 0.452 302 F N 5.186 125.308 119.950 0.288 0.000 2.410 302 F HA 0.678 5.205 4.527 0.000 0.000 0.349 302 F C -0.910 175.093 175.800 0.338 0.000 1.117 302 F CA -0.945 57.233 58.000 0.297 0.000 1.104 302 F CB 0.300 39.449 39.000 0.248 0.000 1.122 302 F HN 0.302 nan 8.300 nan 0.000 0.483 303 I N 7.612 128.065 120.570 -0.196 0.000 2.509 303 I HA 0.366 4.536 4.170 0.000 0.000 0.293 303 I C -1.225 174.736 176.117 -0.259 0.000 1.020 303 I CA -1.020 60.220 61.300 -0.101 0.000 1.088 303 I CB 1.722 39.782 38.000 0.099 0.000 1.267 303 I HN 0.611 nan 8.210 nan 0.000 0.430 304 Y N 3.358 123.585 120.300 -0.121 0.000 2.609 304 Y HA 0.864 5.414 4.550 0.000 0.000 0.342 304 Y C -0.684 175.232 175.900 0.026 0.000 1.058 304 Y CA -1.106 56.911 58.100 -0.138 0.000 1.055 304 Y CB 1.729 40.201 38.460 0.021 0.000 1.292 304 Y HN 0.551 nan 8.280 nan 0.000 0.476 305 S N 1.404 117.091 115.700 -0.021 0.000 2.547 305 S HA 0.575 5.045 4.470 0.000 0.000 0.270 305 S C -1.788 172.654 174.600 -0.264 0.000 1.150 305 S CA -0.874 57.273 58.200 -0.087 0.000 0.850 305 S CB 2.211 65.287 63.200 -0.206 0.000 1.118 305 S HN 1.023 nan 8.310 nan 0.000 0.461 306 Q N 1.211 120.734 119.800 -0.461 0.000 2.289 306 Q HA 0.690 5.030 4.340 0.000 0.000 0.270 306 Q C -2.118 173.644 176.000 -0.396 0.000 1.038 306 Q CA -0.758 54.747 55.803 -0.496 0.000 0.812 306 Q CB 2.232 30.361 28.738 -1.016 0.000 1.300 306 Q HN 0.742 nan 8.270 nan 0.000 0.427 307 V N 2.974 122.750 119.914 -0.230 0.000 2.588 307 V HA 0.360 4.480 4.120 0.000 0.000 0.304 307 V C -0.739 175.333 176.094 -0.036 0.000 1.042 307 V CA -0.745 61.438 62.300 -0.195 0.000 0.877 307 V CB 1.797 33.389 31.823 -0.384 0.000 0.996 307 V HN 0.791 nan 8.190 nan 0.000 0.425 308 E N 3.398 123.601 120.200 0.005 0.000 2.146 308 E HA 0.541 4.891 4.350 0.000 0.000 0.282 308 E C -1.272 175.377 176.600 0.082 0.000 0.989 308 E CA -0.350 56.100 56.400 0.083 0.000 0.799 308 E CB 1.670 31.457 29.700 0.146 0.000 1.088 308 E HN 0.499 nan 8.360 nan 0.000 0.397 309 V N 5.925 125.875 119.914 0.060 0.000 2.532 309 V HA 0.137 4.258 4.120 0.000 0.000 0.295 309 V C -0.053 176.041 176.094 -0.001 0.000 1.041 309 V CA -0.234 62.062 62.300 -0.005 0.000 0.926 309 V CB 1.081 32.868 31.823 -0.061 0.000 0.992 309 V HN 0.812 nan 8.190 nan 0.000 0.457 310 Y N 2.768 122.944 120.300 -0.207 0.000 2.441 310 Y HA 0.522 5.072 4.550 0.000 0.000 0.266 310 Y C -0.233 175.533 175.900 -0.223 0.000 1.093 310 Y CA -0.632 57.197 58.100 -0.452 0.000 1.246 310 Y CB 0.374 38.270 38.460 -0.941 0.000 1.262 310 Y HN 0.428 nan 8.280 nan 0.000 0.518 311 Y N 1.632 121.532 120.300 -0.666 0.000 2.470 311 Y HA 0.699 5.250 4.550 0.000 0.000 0.341 311 Y C -1.594 174.105 175.900 -0.335 0.000 1.021 311 Y CA -2.193 55.636 58.100 -0.451 0.000 1.025 311 Y CB 1.701 39.858 38.460 -0.505 0.000 1.266 311 Y HN 0.004 nan 8.280 nan 0.000 0.448 312 I N 4.367 124.470 120.570 -0.778 0.000 2.647 312 I HA 0.410 4.581 4.170 0.000 0.000 0.295 312 I C -1.118 174.599 176.117 -0.666 0.000 1.078 312 I CA -1.032 59.956 61.300 -0.520 0.000 1.048 312 I CB 2.176 39.990 38.000 -0.311 0.000 1.239 312 I HN 0.505 nan 8.210 nan 0.000 0.421 313 N N 3.715 122.239 118.700 -0.294 0.000 2.372 313 N HA 0.502 5.242 4.740 0.000 0.000 0.291 313 N C -0.290 175.214 175.510 -0.010 0.000 1.024 313 N CA -0.339 52.599 53.050 -0.187 0.000 0.873 313 N CB 0.930 39.473 38.487 0.094 0.000 1.206 313 N HN 0.569 nan 8.380 nan 0.000 0.486 314 F N -0.575 119.337 119.950 -0.063 0.000 3.079 314 F HA -0.298 4.229 4.527 0.000 0.000 0.285 314 F C -0.044 175.743 175.800 -0.022 0.000 0.819 314 F CA 0.921 58.903 58.000 -0.030 0.000 1.067 314 F CB -1.937 37.059 39.000 -0.005 0.000 1.263 314 F HN 0.324 nan 8.300 nan 0.000 0.458 315 T N -0.893 113.700 114.554 0.066 0.000 3.097 315 T HA 0.414 4.764 4.350 0.000 0.000 0.332 315 T C -0.488 174.218 174.700 0.009 0.000 1.269 315 T CA -0.579 61.563 62.100 0.070 0.000 1.076 315 T CB 1.961 70.897 68.868 0.114 0.000 1.209 315 T HN 0.087 nan 8.240 nan 0.000 0.474 316 D N 0.734 121.157 120.400 0.037 0.000 3.058 316 D HA 0.261 4.901 4.640 0.000 0.000 0.272 316 D C -0.427 175.942 176.300 0.115 0.000 1.350 316 D CA -0.522 53.488 54.000 0.017 0.000 0.863 316 D CB -0.329 40.466 40.800 -0.008 0.000 1.064 316 D HN 0.318 nan 8.370 nan 0.000 0.488 317 F N 1.272 121.187 119.950 -0.058 0.000 2.824 317 F HA 0.612 5.139 4.527 0.000 0.000 0.375 317 F C -1.120 174.652 175.800 -0.048 0.000 1.190 317 F CA -1.188 56.785 58.000 -0.045 0.000 1.180 317 F CB 0.816 39.798 39.000 -0.031 0.000 1.477 317 F HN 0.112 nan 8.300 nan 0.000 0.542 318 A N 3.490 126.102 122.820 -0.347 0.000 2.362 318 A HA 0.684 5.004 4.320 0.000 0.000 0.276 318 A C -0.166 177.074 177.584 -0.573 0.000 1.153 318 A CA -0.018 51.790 52.037 -0.382 0.000 0.813 318 A CB 0.642 19.522 19.000 -0.201 0.000 1.081 318 A HN 0.671 nan 8.150 nan 0.000 0.507 319 S N 0.865 116.233 115.700 -0.553 0.000 2.556 319 S HA 0.772 5.242 4.470 0.000 0.000 0.271 319 S C -1.369 173.127 174.600 -0.173 0.000 1.135 319 S CA -0.496 57.413 58.200 -0.484 0.000 0.858 319 S CB 1.103 63.847 63.200 -0.759 0.000 1.114 319 S HN 1.269 nan 8.310 nan 0.000 0.468 320 Y N 0.216 120.394 120.300 -0.204 0.000 2.588 320 Y HA 0.811 5.361 4.550 0.000 0.000 0.343 320 Y C -1.048 174.777 175.900 -0.125 0.000 1.065 320 Y CA -1.011 56.998 58.100 -0.152 0.000 1.038 320 Y CB 0.848 39.215 38.460 -0.154 0.000 1.297 320 Y HN 0.533 nan 8.280 nan 0.000 0.467 321 E N 1.473 121.732 120.200 0.100 0.000 2.212 321 E HA 0.567 4.917 4.350 0.000 0.000 0.268 321 E C -1.399 175.268 176.600 0.111 0.000 0.902 321 E CA -1.346 55.068 56.400 0.023 0.000 0.779 321 E CB 2.867 32.575 29.700 0.014 0.000 1.172 321 E HN 0.526 nan 8.360 nan 0.000 0.409 322 V N 3.507 123.454 119.914 0.055 0.000 2.432 322 V HA 0.176 4.296 4.120 0.000 0.000 0.271 322 V C 0.119 176.271 176.094 0.097 0.000 1.046 322 V CA -0.485 61.842 62.300 0.045 0.000 0.945 322 V CB 0.711 32.561 31.823 0.046 0.000 0.992 322 V HN 0.465 nan 8.190 nan 0.000 0.471 323 V N 3.829 123.793 119.914 0.084 0.000 2.667 323 V HA 0.818 4.938 4.120 0.000 0.000 0.308 323 V C -0.475 175.677 176.094 0.098 0.000 1.048 323 V CA -0.707 61.650 62.300 0.096 0.000 0.928 323 V CB 2.014 33.872 31.823 0.057 0.000 1.004 323 V HN 0.427 nan 8.190 nan 0.000 0.444 324 V N 3.167 123.127 119.914 0.076 0.000 2.409 324 V HA 0.459 4.579 4.120 0.000 0.000 0.290 324 V C -0.326 175.773 176.094 0.009 0.000 1.017 324 V CA -0.317 61.997 62.300 0.024 0.000 0.841 324 V CB 0.849 32.649 31.823 -0.038 0.000 1.003 324 V HN 1.065 nan 8.190 nan 0.000 0.426 325 D N 4.506 124.907 120.400 0.003 0.000 2.697 325 D HA -0.174 4.466 4.640 0.000 0.000 0.235 325 D C 1.009 177.313 176.300 0.007 0.000 1.167 325 D CA 1.276 55.274 54.000 -0.002 0.000 0.656 325 D CB -0.359 40.433 40.800 -0.013 0.000 1.025 325 D HN 0.916 nan 8.370 nan 0.000 0.419 326 E N -2.821 117.389 120.200 0.017 0.000 3.916 326 E HA -0.271 4.079 4.350 0.000 0.000 0.331 326 E C 0.498 177.115 176.600 0.028 0.000 0.729 326 E CA 1.442 57.854 56.400 0.020 0.000 1.222 326 E CB -1.083 28.623 29.700 0.010 0.000 1.633 326 E HN 0.657 nan 8.360 nan 0.000 0.437 327 K N 1.343 121.764 120.400 0.034 0.000 2.206 327 K HA 0.373 4.693 4.320 0.000 0.000 0.264 327 K C -2.749 173.895 176.600 0.073 0.000 0.967 327 K CA -2.107 54.207 56.287 0.044 0.000 0.844 327 K CB 1.465 33.986 32.500 0.035 0.000 1.099 327 K HN -0.309 nan 8.250 nan 0.000 0.441 328 P HA -0.027 nan 4.420 nan 0.000 0.265 328 P C -0.927 176.477 177.300 0.174 0.000 1.193 328 P CA 0.034 63.189 63.100 0.093 0.000 0.765 328 P CB 0.319 32.052 31.700 0.054 0.000 0.823 329 F N 4.248 124.197 119.950 -0.002 0.000 2.495 329 F HA 0.348 4.875 4.527 0.000 0.000 0.272 329 F C -0.487 175.307 175.800 -0.010 0.000 0.919 329 F CA 0.639 58.639 58.000 0.000 0.000 1.178 329 F CB 0.095 39.098 39.000 0.005 0.000 1.030 329 F HN 0.037 nan 8.300 nan 0.000 0.777 330 L N 1.871 122.887 121.223 -0.345 0.000 2.354 330 L HA 0.530 4.870 4.340 0.000 0.000 0.269 330 L C -0.923 175.804 176.870 -0.239 0.000 1.005 330 L CA -0.700 53.884 54.840 -0.428 0.000 0.819 330 L CB 2.030 43.792 42.059 -0.495 0.000 1.311 330 L HN 0.078 nan 8.230 nan 0.000 0.423 331 Q N 1.332 120.984 119.800 -0.245 0.000 2.323 331 Q HA 0.432 4.772 4.340 0.000 0.000 0.271 331 Q C -1.796 174.002 176.000 -0.338 0.000 1.048 331 Q CA -0.482 55.164 55.803 -0.262 0.000 0.792 331 Q CB 2.909 31.559 28.738 -0.147 0.000 1.280 331 Q HN 0.750 nan 8.270 nan 0.000 0.441 332 C N 3.041 121.999 119.300 -0.570 0.000 2.351 332 C HA 0.890 5.351 4.460 0.000 0.000 0.326 332 C C -0.355 174.375 174.990 -0.433 0.000 1.272 332 C CA 0.060 58.744 59.018 -0.556 0.000 1.650 332 C CB 0.602 27.779 27.740 -0.938 0.000 2.257 332 C HN 0.860 nan 8.230 nan 0.000 0.505 333 T N 3.526 117.938 114.554 -0.237 0.000 2.909 333 T HA 0.683 5.033 4.350 0.000 0.000 0.299 333 T C -0.993 173.646 174.700 -0.101 0.000 1.073 333 T CA -0.691 61.295 62.100 -0.191 0.000 0.999 333 T CB 1.497 70.357 68.868 -0.012 0.000 1.098 333 T HN 0.962 nan 8.240 nan 0.000 0.477 334 R N 1.342 121.775 120.500 -0.111 0.000 2.604 334 R HA 0.563 4.903 4.340 0.000 0.000 0.281 334 R C -1.284 175.006 176.300 -0.017 0.000 1.020 334 R CA -0.536 55.541 56.100 -0.039 0.000 0.899 334 R CB 2.141 32.421 30.300 -0.034 0.000 1.205 334 R HN 0.748 nan 8.270 nan 0.000 0.450 335 S N 4.627 120.343 115.700 0.027 0.000 2.430 335 S HA 0.445 4.915 4.470 0.000 0.000 0.289 335 S C -0.228 174.373 174.600 0.001 0.000 1.143 335 S CA -0.378 57.844 58.200 0.037 0.000 1.067 335 S CB 0.321 63.553 63.200 0.055 0.000 0.964 335 S HN 0.378 nan 8.310 nan 0.000 0.485 336 I N 2.470 123.024 120.570 -0.026 0.000 2.509 336 I HA 0.261 4.431 4.170 0.000 0.000 0.293 336 I C 0.303 176.373 176.117 -0.077 0.000 1.020 336 I CA -0.715 60.553 61.300 -0.053 0.000 1.088 336 I CB 1.839 39.789 38.000 -0.084 0.000 1.267 336 I HN 0.485 nan 8.210 nan 0.000 0.430 337 E N 3.436 123.593 120.200 -0.072 0.000 2.502 337 E HA 0.021 4.371 4.350 0.000 0.000 0.261 337 E C -0.036 176.462 176.600 -0.170 0.000 0.974 337 E CA 0.109 56.455 56.400 -0.091 0.000 0.936 337 E CB 0.577 30.239 29.700 -0.063 0.000 0.926 337 E HN 0.603 nan 8.360 nan 0.000 0.459 338 T N 0.263 114.704 114.554 -0.188 0.000 2.898 338 T HA 0.365 4.715 4.350 0.000 0.000 0.301 338 T C 1.126 175.634 174.700 -0.320 0.000 1.049 338 T CA -0.195 61.722 62.100 -0.305 0.000 1.095 338 T CB 1.257 69.967 68.868 -0.263 0.000 0.976 338 T HN 0.732 nan 8.240 nan 0.000 0.539 339 G N 1.309 109.821 108.800 -0.481 0.000 2.148 339 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 339 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 339 G C -0.162 174.750 174.900 0.020 0.000 0.981 339 G CA 0.600 45.574 45.100 -0.210 0.000 0.670 339 G HN 1.276 nan 8.290 nan 0.000 0.528 340 K N -0.932 119.437 120.400 -0.052 0.000 2.546 340 K HA 0.649 4.969 4.320 0.000 0.000 0.264 340 K C -0.008 176.674 176.600 0.137 0.000 0.937 340 K CA -0.249 56.112 56.287 0.123 0.000 0.833 340 K CB 0.917 33.444 32.500 0.044 0.000 1.378 340 K HN 0.496 nan 8.250 nan 0.000 0.432 341 T N 0.859 115.546 114.554 0.222 0.000 2.867 341 T HA 0.216 4.566 4.350 0.000 0.000 0.297 341 T C -0.342 174.418 174.700 0.099 0.000 0.989 341 T CA -0.392 61.820 62.100 0.188 0.000 1.159 341 T CB -0.113 68.885 68.868 0.215 0.000 0.928 341 T HN 0.552 nan 8.240 nan 0.000 0.538 342 N N 2.651 121.354 118.700 0.005 0.000 2.607 342 N HA 0.234 4.974 4.740 0.000 0.000 0.271 342 N C -1.633 173.885 175.510 0.014 0.000 1.142 342 N CA -0.561 52.514 53.050 0.042 0.000 0.810 342 N CB 0.781 39.271 38.487 0.006 0.000 1.306 342 N HN 0.619 nan 8.380 nan 0.000 0.536 343 Y N 1.214 121.585 120.300 0.118 0.000 2.496 343 Y HA 0.266 4.816 4.550 0.000 0.000 0.334 343 Y C 0.646 176.595 175.900 0.082 0.000 1.080 343 Y CA 0.213 58.384 58.100 0.118 0.000 1.355 343 Y CB 0.438 38.953 38.460 0.093 0.000 1.193 343 Y HN 0.218 nan 8.280 nan 0.000 0.523 344 N N 1.663 120.475 118.700 0.186 0.000 2.478 344 N HA 0.135 4.875 4.740 0.000 0.000 0.291 344 N C -1.162 174.420 175.510 0.121 0.000 1.090 344 N CA -0.563 52.564 53.050 0.129 0.000 0.911 344 N CB 1.934 40.466 38.487 0.076 0.000 1.546 344 N HN 0.548 nan 8.380 nan 0.000 0.500 345 T N -0.942 113.689 114.554 0.128 0.000 2.884 345 T HA 0.391 4.741 4.350 0.000 0.000 0.298 345 T C 0.254 175.030 174.700 0.127 0.000 0.998 345 T CA -0.333 61.840 62.100 0.122 0.000 1.124 345 T CB 0.226 69.177 68.868 0.139 0.000 0.931 345 T HN 0.399 nan 8.240 nan 0.000 0.531 346 C N 4.134 123.517 119.300 0.139 0.000 2.321 346 C HA 0.505 4.965 4.460 0.000 0.000 0.323 346 C C -0.603 174.538 174.990 0.251 0.000 1.191 346 C CA -1.118 58.009 59.018 0.181 0.000 1.455 346 C CB -1.416 26.448 27.740 0.206 0.000 2.083 346 C HN 0.953 nan 8.230 nan 0.000 0.442 347 Y N 2.091 122.450 120.300 0.098 0.000 2.377 347 Y HA 0.720 5.270 4.550 0.000 0.000 0.339 347 Y C 0.253 176.209 175.900 0.093 0.000 1.011 347 Y CA 0.225 58.395 58.100 0.117 0.000 1.093 347 Y CB 1.546 40.081 38.460 0.124 0.000 1.201 347 Y HN 0.621 nan 8.280 nan 0.000 0.455 348 T N 3.900 118.280 114.554 -0.290 0.000 2.868 348 T HA 0.874 5.224 4.350 0.000 0.000 0.306 348 T C -1.869 172.618 174.700 -0.355 0.000 1.224 348 T CA -0.101 61.885 62.100 -0.190 0.000 1.012 348 T CB 1.011 69.769 68.868 -0.184 0.000 1.221 348 T HN 1.078 nan 8.240 nan 0.000 0.499 349 A N 0.920 123.654 122.820 -0.142 0.000 2.612 349 A HA 0.972 5.292 4.320 0.000 0.000 0.293 349 A C -0.312 177.176 177.584 -0.160 0.000 1.075 349 A CA -0.119 51.801 52.037 -0.194 0.000 0.680 349 A CB 1.372 20.354 19.000 -0.030 0.000 1.279 349 A HN 1.596 nan 8.150 nan 0.000 0.411 350 G N -1.031 107.579 108.800 -0.316 0.000 2.523 350 G HA2 0.641 4.601 3.960 0.000 0.000 0.291 350 G HA3 0.641 4.601 3.960 0.000 0.000 0.291 350 G C -1.670 173.340 174.900 0.183 0.000 1.450 350 G CA -0.033 45.063 45.100 -0.008 0.000 0.790 350 G HN 1.405 nan 8.290 nan 0.000 0.496 351 V N -0.424 119.755 119.914 0.441 0.000 2.547 351 V HA 0.768 4.889 4.120 0.000 0.000 0.299 351 V C 0.595 176.901 176.094 0.354 0.000 1.040 351 V CA -0.338 62.224 62.300 0.436 0.000 0.913 351 V CB 0.643 32.710 31.823 0.406 0.000 0.992 351 V HN 1.590 nan 8.190 nan 0.000 0.449 352 C N 2.995 122.395 119.300 0.168 0.000 3.320 352 C HA 0.766 5.226 4.460 0.000 0.000 0.335 352 C C -1.033 173.982 174.990 0.042 0.000 1.430 352 C CA -1.108 57.891 59.018 -0.032 0.000 1.271 352 C CB 0.823 28.242 27.740 -0.536 0.000 1.609 352 C HN 0.799 nan 8.230 nan 0.000 0.457 353 L N 1.611 122.833 121.223 -0.001 0.000 2.307 353 L HA 0.773 5.113 4.340 0.000 0.000 0.282 353 L C -0.378 176.500 176.870 0.013 0.000 1.051 353 L CA -0.371 54.502 54.840 0.056 0.000 0.804 353 L CB 1.082 43.162 42.059 0.035 0.000 1.197 353 L HN 0.624 nan 8.230 nan 0.000 0.431 354 L N 2.427 123.701 121.223 0.084 0.000 2.350 354 L HA 0.610 4.951 4.340 0.000 0.000 0.260 354 L C -0.507 176.371 176.870 0.014 0.000 1.015 354 L CA -1.105 53.718 54.840 -0.027 0.000 0.821 354 L CB 2.271 44.201 42.059 -0.215 0.000 1.370 354 L HN 0.457 nan 8.230 nan 0.000 0.416 355 K N 0.864 121.245 120.400 -0.032 0.000 2.123 355 K HA 0.651 4.971 4.320 0.000 0.000 0.248 355 K C -0.366 176.212 176.600 -0.037 0.000 0.969 355 K CA -0.667 55.611 56.287 -0.014 0.000 0.882 355 K CB 1.948 34.438 32.500 -0.017 0.000 1.080 355 K HN 0.693 nan 8.250 nan 0.000 0.441 356 A N 1.480 124.290 122.820 -0.017 0.000 2.561 356 A HA 0.009 4.329 4.320 0.000 0.000 0.234 356 A C 0.445 178.012 177.584 -0.029 0.000 1.055 356 A CA 0.766 52.788 52.037 -0.026 0.000 0.756 356 A CB -0.264 18.729 19.000 -0.012 0.000 0.986 356 A HN 0.861 nan 8.150 nan 0.000 0.505 357 R N -0.962 119.521 120.500 -0.028 0.000 3.603 357 R HA -0.155 4.185 4.340 0.000 0.000 0.479 357 R C 0.235 176.525 176.300 -0.017 0.000 0.745 357 R CA 1.632 57.727 56.100 -0.009 0.000 1.476 357 R CB -1.559 28.739 30.300 -0.003 0.000 2.147 357 R HN 0.915 nan 8.270 nan 0.000 0.447 358 Q N 1.639 121.411 119.800 -0.047 0.000 2.432 358 Q HA 0.208 4.548 4.340 0.000 0.000 0.264 358 Q C -0.407 175.568 176.000 -0.042 0.000 1.035 358 Q CA 0.682 56.452 55.803 -0.055 0.000 0.908 358 Q CB 0.627 29.312 28.738 -0.087 0.000 1.280 358 Q HN 0.079 nan 8.270 nan 0.000 0.455 359 K N 2.240 122.627 120.400 -0.021 0.000 2.426 359 K HA 0.509 4.829 4.320 0.000 0.000 0.254 359 K C -0.888 175.737 176.600 0.041 0.000 0.936 359 K CA -0.398 55.899 56.287 0.018 0.000 0.801 359 K CB 1.428 33.929 32.500 0.003 0.000 1.139 359 K HN 0.440 nan 8.250 nan 0.000 0.424 360 I N 1.815 122.440 120.570 0.092 0.000 2.525 360 I HA 0.691 4.861 4.170 0.000 0.000 0.301 360 I C -0.334 175.955 176.117 0.287 0.000 0.992 360 I CA -0.725 60.679 61.300 0.174 0.000 1.162 360 I CB 1.955 40.077 38.000 0.204 0.000 1.332 360 I HN 0.673 nan 8.210 nan 0.000 0.458 361 A N 4.138 127.080 122.820 0.204 0.000 2.612 361 A HA 0.740 5.060 4.320 0.000 0.000 0.293 361 A C -1.512 175.943 177.584 -0.214 0.000 1.075 361 A CA -0.536 51.547 52.037 0.076 0.000 0.680 361 A CB 1.654 20.711 19.000 0.095 0.000 1.279 361 A HN 0.346 nan 8.150 nan 0.000 0.411 362 V N 1.809 121.501 119.914 -0.371 0.000 2.328 362 V HA 0.479 4.599 4.120 0.000 0.000 0.278 362 V C 0.098 176.100 176.094 -0.155 0.000 1.021 362 V CA -0.297 61.785 62.300 -0.364 0.000 0.838 362 V CB 0.989 32.469 31.823 -0.572 0.000 0.999 362 V HN 0.798 nan 8.190 nan 0.000 0.447 363 K N 5.828 126.192 120.400 -0.061 0.000 2.394 363 K HA 0.526 4.846 4.320 0.000 0.000 0.260 363 K C -0.411 176.198 176.600 0.014 0.000 0.967 363 K CA -0.754 55.521 56.287 -0.021 0.000 0.855 363 K CB 0.986 33.491 32.500 0.008 0.000 1.101 363 K HN 0.468 nan 8.250 nan 0.000 0.433 364 M N 4.421 124.007 119.600 -0.024 0.000 2.219 364 M HA 0.045 4.525 4.480 0.000 0.000 0.353 364 M C 0.274 176.572 176.300 -0.005 0.000 1.304 364 M CA -0.430 54.862 55.300 -0.015 0.000 1.115 364 M CB 0.555 33.109 32.600 -0.077 0.000 1.664 364 M HN 0.499 nan 8.290 nan 0.000 0.459 365 V N 1.942 121.851 119.914 -0.008 0.000 2.740 365 V HA 0.107 4.227 4.120 0.000 0.000 0.303 365 V C 0.708 176.819 176.094 0.028 0.000 1.054 365 V CA -0.568 61.746 62.300 0.023 0.000 1.106 365 V CB 0.200 32.034 31.823 0.018 0.000 0.957 365 V HN 0.770 nan 8.190 nan 0.000 0.486 366 H N 3.906 122.983 119.070 0.011 0.000 3.107 366 H HA 0.484 5.040 4.556 0.000 0.000 0.301 366 H C 0.122 175.463 175.328 0.022 0.000 0.981 366 H CA 1.080 57.135 56.048 0.010 0.000 1.443 366 H CB 0.660 30.432 29.762 0.016 0.000 1.479 366 H HN 1.229 nan 8.280 nan 0.000 0.564 367 A N 4.336 127.000 122.820 -0.260 0.000 2.586 367 A HA 0.120 4.440 4.320 0.000 0.000 0.291 367 A C -1.029 176.439 177.584 -0.192 0.000 1.062 367 A CA -0.801 51.170 52.037 -0.110 0.000 0.666 367 A CB 1.116 20.086 19.000 -0.049 0.000 1.281 367 A HN 0.621 nan 8.150 nan 0.000 0.421 368 D N 1.235 121.591 120.400 -0.073 0.000 2.517 368 D HA 0.448 5.088 4.640 0.000 0.000 0.220 368 D C -0.594 175.666 176.300 -0.067 0.000 1.158 368 D CA 0.623 54.591 54.000 -0.053 0.000 0.992 368 D CB -0.232 40.597 40.800 0.050 0.000 1.058 368 D HN 0.499 nan 8.370 nan 0.000 0.516 369 I N 1.210 121.708 120.570 -0.120 0.000 2.608 369 I HA 0.367 4.537 4.170 0.000 0.000 0.295 369 I C -0.884 175.124 176.117 -0.183 0.000 1.049 369 I CA -0.539 60.669 61.300 -0.154 0.000 1.063 369 I CB 1.753 39.653 38.000 -0.168 0.000 1.248 369 I HN 0.018 nan 8.210 nan 0.000 0.424 370 S N 7.133 122.661 115.700 -0.286 0.000 2.454 370 S HA 0.641 5.111 4.470 0.000 0.000 0.306 370 S C -0.515 173.852 174.600 -0.389 0.000 1.100 370 S CA -0.506 57.436 58.200 -0.429 0.000 1.087 370 S CB 1.382 64.047 63.200 -0.891 0.000 1.019 370 S HN 0.376 nan 8.310 nan 0.000 0.480 371 I N 2.623 123.126 120.570 -0.112 0.000 2.530 371 I HA 0.346 4.516 4.170 0.000 0.000 0.297 371 I C -0.311 175.946 176.117 0.234 0.000 1.011 371 I CA -0.812 60.508 61.300 0.033 0.000 1.107 371 I CB 1.926 39.889 38.000 -0.063 0.000 1.285 371 I HN 0.461 nan 8.210 nan 0.000 0.436 372 N N 5.100 123.956 118.700 0.260 0.000 2.444 372 N HA 0.297 5.037 4.740 0.000 0.000 0.271 372 N C 0.072 175.611 175.510 0.050 0.000 1.069 372 N CA -0.197 52.946 53.050 0.154 0.000 0.965 372 N CB 0.875 39.459 38.487 0.161 0.000 1.092 372 N HN 0.452 nan 8.380 nan 0.000 0.476 373 M N 1.220 120.821 119.600 0.001 0.000 2.637 373 M HA 0.107 4.587 4.480 0.000 0.000 0.286 373 M C 0.418 176.711 176.300 -0.012 0.000 1.246 373 M CA -0.093 55.177 55.300 -0.050 0.000 0.978 373 M CB -1.290 31.240 32.600 -0.116 0.000 1.417 373 M HN 0.476 nan 8.290 nan 0.000 0.487 374 S N 0.888 116.599 115.700 0.019 0.000 2.558 374 S HA -0.000 4.470 4.470 0.000 0.000 0.291 374 S C 1.349 175.956 174.600 0.013 0.000 1.306 374 S CA 0.367 58.574 58.200 0.011 0.000 1.056 374 S CB 1.003 64.230 63.200 0.046 0.000 0.836 374 S HN 0.492 nan 8.310 nan 0.000 0.504 375 K N 2.072 122.394 120.400 -0.129 0.000 2.152 375 K HA -0.115 4.205 4.320 0.000 0.000 0.206 375 K C 1.295 177.856 176.600 -0.064 0.000 1.048 375 K CA 1.591 57.763 56.287 -0.192 0.000 0.933 375 K CB -0.221 31.993 32.500 -0.475 0.000 0.721 375 K HN 0.697 nan 8.250 nan 0.000 0.447 376 H N -1.455 117.763 119.070 0.247 0.000 2.750 376 H HA 0.080 4.636 4.556 0.000 0.000 0.263 376 H C 1.892 177.478 175.328 0.430 0.000 0.964 376 H CA 1.295 57.523 56.048 0.298 0.000 1.205 376 H CB 0.423 30.292 29.762 0.178 0.000 1.454 376 H HN 0.272 nan 8.280 nan 0.000 0.503 377 T N -1.909 112.886 114.554 0.402 0.000 3.037 377 T HA 0.092 4.442 4.350 0.000 0.000 0.252 377 T C 0.831 175.635 174.700 0.173 0.000 1.073 377 T CA 0.158 62.444 62.100 0.310 0.000 1.091 377 T CB 0.099 69.090 68.868 0.205 0.000 0.935 377 T HN -0.035 nan 8.240 nan 0.000 0.488 378 T N 3.050 117.728 114.554 0.207 0.000 2.864 378 T HA 0.655 5.005 4.350 0.000 0.000 0.299 378 T C -1.321 173.587 174.700 0.347 0.000 1.011 378 T CA -0.767 61.391 62.100 0.097 0.000 0.975 378 T CB 0.653 69.560 68.868 0.066 0.000 0.962 378 T HN 0.438 nan 8.240 nan 0.000 0.448 379 F N 1.273 121.409 119.950 0.309 0.000 2.715 379 F HA 0.918 5.445 4.527 0.000 0.000 0.318 379 F C -2.010 173.758 175.800 -0.053 0.000 1.141 379 F CA -1.997 56.087 58.000 0.140 0.000 0.950 379 F CB 1.399 40.439 39.000 0.066 0.000 1.374 379 F HN 0.372 nan 8.300 nan 0.000 0.477 380 F N 0.810 120.498 119.950 -0.436 0.000 2.651 380 F HA 0.773 5.300 4.527 0.000 0.000 0.329 380 F C -0.752 174.551 175.800 -0.828 0.000 1.186 380 F CA -1.042 56.515 58.000 -0.737 0.000 1.046 380 F CB 1.604 39.821 39.000 -1.305 0.000 1.296 380 F HN 1.030 nan 8.300 nan 0.000 0.497 381 G N 2.229 110.410 108.800 -1.033 0.000 2.721 381 G HA2 0.963 4.923 3.960 0.000 0.000 0.296 381 G HA3 0.963 4.923 3.960 0.000 0.000 0.296 381 G C -2.197 172.078 174.900 -1.042 0.000 1.383 381 G CA -0.348 44.048 45.100 -1.173 0.000 0.788 381 G HN 1.350 nan 8.290 nan 0.000 0.500 382 A N -0.990 121.477 122.820 -0.589 0.000 2.601 382 A HA 0.776 5.096 4.320 0.000 0.000 0.291 382 A C -1.744 175.922 177.584 0.136 0.000 1.075 382 A CA -0.524 51.421 52.037 -0.153 0.000 0.671 382 A CB 1.101 20.008 19.000 -0.155 0.000 1.277 382 A HN 0.864 nan 8.150 nan 0.000 0.417 383 I N 0.976 121.791 120.570 0.408 0.000 2.478 383 I HA 0.412 4.582 4.170 0.000 0.000 0.287 383 I C 0.227 176.535 176.117 0.318 0.000 1.042 383 I CA -0.396 61.134 61.300 0.382 0.000 1.067 383 I CB 1.933 40.141 38.000 0.347 0.000 1.233 383 I HN 0.723 nan 8.210 nan 0.000 0.431 384 R N 6.206 126.821 120.500 0.191 0.000 2.272 384 R HA 0.299 4.639 4.340 0.000 0.000 0.334 384 R C 0.483 176.683 176.300 -0.167 0.000 1.117 384 R CA -0.174 55.730 56.100 -0.328 0.000 0.966 384 R CB 0.500 30.519 30.300 -0.468 0.000 1.049 384 R HN 0.768 nan 8.270 nan 0.000 0.477 385 L N 3.081 124.217 121.223 -0.146 0.000 2.156 385 L HA 0.122 4.462 4.340 0.000 0.000 0.208 385 L C 1.280 178.101 176.870 -0.082 0.000 1.095 385 L CA 1.157 55.961 54.840 -0.060 0.000 0.770 385 L CB -0.096 41.956 42.059 -0.010 0.000 0.914 385 L HN 0.942 nan 8.230 nan 0.000 0.439 386 G N -1.352 107.366 108.800 -0.138 0.000 2.351 386 G HA2 0.036 3.996 3.960 0.000 0.000 0.279 386 G HA3 0.036 3.996 3.960 0.000 0.000 0.279 386 G C -1.377 173.456 174.900 -0.112 0.000 1.297 386 G CA -0.851 44.187 45.100 -0.105 0.000 0.886 386 G HN -0.026 nan 8.290 nan 0.000 0.493 387 E N -0.213 119.948 120.200 -0.065 0.000 2.409 387 E HA 0.464 4.814 4.350 0.000 0.000 0.257 387 E C 0.506 177.090 176.600 -0.026 0.000 1.150 387 E CA 0.277 56.650 56.400 -0.044 0.000 0.942 387 E CB 0.956 30.641 29.700 -0.025 0.000 0.979 387 E HN 0.787 nan 8.360 nan 0.000 0.447 388 A N 2.638 125.455 122.820 -0.005 0.000 2.310 388 A HA 0.450 4.770 4.320 0.000 0.000 0.299 388 A C -1.955 175.636 177.584 0.011 0.000 1.147 388 A CA -1.246 50.799 52.037 0.014 0.000 0.818 388 A CB -0.101 18.918 19.000 0.032 0.000 1.096 388 A HN 0.398 nan 8.150 nan 0.000 0.495 389 P HA 0.000 nan 4.420 nan 0.000 0.216 389 P CA 0.000 63.107 63.100 0.012 0.000 0.800 389 P CB 0.000 31.710 31.700 0.016 0.000 0.726