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 3n50_1_F DATA FIRST_RESID 252 DATA SEQUENCE ATPCIKAISP SEGWTTGGAT VIIIGDNFFD GLQVVFGTML VWSELITPHA DATA SEQUENCE IRVQTPPRHI PGVVEVTLSY KSKQFCKGAP GRFVYTALNE PTIDYGFQRL DATA SEQUENCE QKVIPRHPGD PERLPKEVLL KRAADLVEAL YGMPHNNQEI ILKRAADIAE DATA SEQUENCE ALYS 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 0.000 177.529 177.584 -0.091 0.000 1.274 252 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 252 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 253 T N 0.899 115.387 114.554 -0.111 0.000 2.828 253 T HA 0.681 5.031 4.350 -0.000 0.000 0.290 253 T C -2.281 172.298 174.700 -0.202 0.000 1.019 253 T CA -1.410 60.548 62.100 -0.237 0.000 1.031 253 T CB 0.369 69.073 68.868 -0.273 0.000 1.001 253 T HN 0.330 nan 8.240 nan 0.000 0.531 254 P HA 0.319 nan 4.420 nan 0.000 0.268 254 P C -0.476 176.829 177.300 0.008 0.000 1.208 254 P CA -0.480 62.583 63.100 -0.061 0.000 0.777 254 P CB 0.069 31.736 31.700 -0.056 0.000 0.875 255 C N 1.195 120.551 119.300 0.093 0.000 3.082 255 C HA 0.642 5.102 4.460 -0.000 0.000 0.324 255 C C -0.808 174.278 174.990 0.159 0.000 1.210 255 C CA -1.026 58.049 59.018 0.096 0.000 1.366 255 C CB 0.160 27.912 27.740 0.020 0.000 1.756 255 C HN 0.436 nan 8.230 nan 0.000 0.485 256 I N 2.831 123.487 120.570 0.144 0.000 2.304 256 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 256 I C 0.766 176.933 176.117 0.082 0.000 1.018 256 I CA -0.050 61.343 61.300 0.155 0.000 1.260 256 I CB 1.444 39.498 38.000 0.091 0.000 1.390 256 I HN 0.785 nan 8.210 nan 0.000 0.475 257 K N 4.255 124.700 120.400 0.076 0.000 2.202 257 K HA 0.413 4.733 4.320 -0.000 0.000 0.201 257 K C 0.188 176.813 176.600 0.042 0.000 1.051 257 K CA 0.396 56.706 56.287 0.038 0.000 0.977 257 K CB 0.508 33.017 32.500 0.014 0.000 0.792 257 K HN 0.763 nan 8.250 nan 0.000 0.469 258 A N -0.208 122.649 122.820 0.062 0.000 2.586 258 A HA 0.662 4.982 4.320 -0.000 0.000 0.290 258 A C -1.695 175.929 177.584 0.066 0.000 1.086 258 A CA -0.709 51.359 52.037 0.053 0.000 0.665 258 A CB 1.039 20.063 19.000 0.040 0.000 1.279 258 A HN 0.030 nan 8.150 nan 0.000 0.423 259 I N 0.780 121.388 120.570 0.062 0.000 2.548 259 I HA 0.500 4.670 4.170 -0.000 0.000 0.287 259 I C -0.450 175.719 176.117 0.088 0.000 1.103 259 I CA -0.290 61.058 61.300 0.080 0.000 1.049 259 I CB 2.198 40.260 38.000 0.103 0.000 1.232 259 I HN 0.476 nan 8.210 nan 0.000 0.429 260 S N 7.227 122.978 115.700 0.085 0.000 2.733 260 S HA 0.604 5.074 4.470 -0.000 0.000 0.294 260 S C -2.612 172.035 174.600 0.079 0.000 1.149 260 S CA -1.218 57.025 58.200 0.071 0.000 1.034 260 S CB 1.618 64.846 63.200 0.048 0.000 1.015 260 S HN 0.228 nan 8.310 nan 0.000 0.486 261 P HA 0.256 nan 4.420 nan 0.000 0.274 261 P C -0.184 177.207 177.300 0.152 0.000 1.256 261 P CA -0.453 62.693 63.100 0.076 0.000 0.795 261 P CB 0.462 32.185 31.700 0.038 0.000 1.038 262 S N -2.260 113.462 115.700 0.037 0.000 2.561 262 S HA 0.275 4.745 4.470 -0.000 0.000 0.245 262 S C 0.046 174.392 174.600 -0.424 0.000 1.001 262 S CA -0.328 57.874 58.200 0.003 0.000 1.002 262 S CB -0.470 62.717 63.200 -0.021 0.000 0.805 262 S HN 0.623 nan 8.310 nan 0.000 0.458 263 E N -0.295 119.565 120.200 -0.567 0.000 2.380 263 E HA 0.582 4.932 4.350 -0.000 0.000 0.281 263 E C -1.036 175.153 176.600 -0.684 0.000 0.999 263 E CA -0.755 55.109 56.400 -0.894 0.000 0.800 263 E CB 1.374 30.774 29.700 -0.500 0.000 1.228 263 E HN 0.323 nan 8.360 nan 0.000 0.436 264 G N 1.827 110.186 108.800 -0.734 0.000 2.559 264 G HA2 0.385 4.344 3.960 -0.000 0.000 0.291 264 G HA3 0.385 4.344 3.960 -0.000 0.000 0.291 264 G C -1.732 173.010 174.900 -0.263 0.000 1.424 264 G CA -0.966 43.901 45.100 -0.387 0.000 0.786 264 G HN 0.441 nan 8.290 nan 0.000 0.485 265 W N -0.040 121.312 121.300 0.086 0.000 2.093 265 W HA 0.362 5.022 4.660 -0.000 0.000 0.352 265 W C 1.941 178.628 176.519 0.280 0.000 1.294 265 W CA 0.114 57.512 57.345 0.088 0.000 1.290 265 W CB 0.892 30.321 29.460 -0.052 0.000 1.149 265 W HN 0.627 nan 8.180 nan 0.000 0.606 266 T N -3.757 111.090 114.554 0.488 0.000 3.113 266 T HA -0.155 4.195 4.350 -0.000 0.000 0.263 266 T C 1.363 176.169 174.700 0.176 0.000 1.143 266 T CA 1.267 63.542 62.100 0.292 0.000 1.090 266 T CB -0.659 68.274 68.868 0.108 0.000 0.922 266 T HN 0.576 nan 8.240 nan 0.000 0.521 267 T N -1.542 113.141 114.554 0.215 0.000 3.088 267 T HA 0.452 4.802 4.350 -0.000 0.000 0.259 267 T C 1.492 176.303 174.700 0.185 0.000 1.122 267 T CA 0.197 62.385 62.100 0.147 0.000 1.095 267 T CB -0.766 68.183 68.868 0.135 0.000 0.930 267 T HN 0.946 nan 8.240 nan 0.000 0.508 268 G N 0.608 109.567 108.800 0.265 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 0.764 175.769 174.900 0.175 0.000 1.346 268 G CA 0.188 45.407 45.100 0.197 0.000 0.887 268 G HN 1.637 nan 8.290 nan 0.000 0.569 269 G N -2.163 106.686 108.800 0.081 0.000 2.217 269 G HA2 0.251 4.211 3.960 -0.000 0.000 0.246 269 G HA3 0.251 4.211 3.960 -0.000 0.000 0.246 269 G C 1.119 176.066 174.900 0.077 0.000 0.990 269 G CA 1.307 46.454 45.100 0.079 0.000 0.627 269 G HN 2.610 nan 8.290 nan 0.000 0.522 270 A N 0.081 122.950 122.820 0.083 0.000 2.366 270 A HA 0.682 5.002 4.320 -0.000 0.000 0.249 270 A C 0.578 178.167 177.584 0.008 0.000 1.084 270 A CA 1.139 53.219 52.037 0.071 0.000 0.794 270 A CB 0.432 19.481 19.000 0.083 0.000 1.034 270 A HN 0.745 nan 8.150 nan 0.000 0.491 271 T N 1.300 115.870 114.554 0.026 0.000 2.749 271 T HA 0.511 4.860 4.350 -0.000 0.000 0.287 271 T C -0.416 174.295 174.700 0.018 0.000 0.970 271 T CA -0.188 61.921 62.100 0.015 0.000 0.980 271 T CB 0.776 69.661 68.868 0.028 0.000 0.924 271 T HN 0.431 nan 8.240 nan 0.000 0.456 272 V N 4.375 124.294 119.914 0.007 0.000 2.680 272 V HA 0.545 4.665 4.120 -0.000 0.000 0.309 272 V C -0.507 175.608 176.094 0.036 0.000 1.052 272 V CA -0.945 61.373 62.300 0.031 0.000 0.908 272 V CB 2.002 33.834 31.823 0.015 0.000 1.001 272 V HN 0.731 nan 8.190 nan 0.000 0.431 273 I N 4.957 125.556 120.570 0.048 0.000 2.354 273 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 273 I C -0.377 175.773 176.117 0.054 0.000 0.989 273 I CA -0.111 61.218 61.300 0.048 0.000 1.188 273 I CB 1.422 39.456 38.000 0.058 0.000 1.342 273 I HN 0.286 nan 8.210 nan 0.000 0.457 274 I N 7.505 128.096 120.570 0.034 0.000 2.307 274 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 274 I C 0.121 176.375 176.117 0.230 0.000 1.021 274 I CA -0.305 61.026 61.300 0.051 0.000 1.224 274 I CB 0.361 38.299 38.000 -0.104 0.000 1.376 274 I HN 0.401 nan 8.210 nan 0.000 0.470 275 I N 5.366 126.069 120.570 0.222 0.000 2.396 275 I HA 0.718 4.887 4.170 -0.000 0.000 0.292 275 I C 0.885 177.139 176.117 0.229 0.000 0.999 275 I CA 0.128 61.572 61.300 0.239 0.000 1.310 275 I CB 1.736 39.805 38.000 0.115 0.000 1.404 275 I HN 0.775 nan 8.210 nan 0.000 0.496 276 G N 4.655 113.474 108.800 0.032 0.000 2.435 276 G HA2 0.275 4.235 3.960 -0.000 0.000 0.228 276 G HA3 0.275 4.235 3.960 -0.000 0.000 0.228 276 G C -2.062 172.519 174.900 -0.531 0.000 1.198 276 G CA -0.474 44.499 45.100 -0.211 0.000 0.948 276 G HN 0.448 nan 8.290 nan 0.000 0.487 277 D N 0.166 120.132 120.400 -0.723 0.000 2.581 277 D HA 0.423 5.063 4.640 -0.000 0.000 0.232 277 D C -0.433 175.459 176.300 -0.680 0.000 1.143 277 D CA -0.559 53.105 54.000 -0.562 0.000 0.881 277 D CB 1.710 42.417 40.800 -0.155 0.000 1.500 277 D HN 0.378 nan 8.370 nan 0.000 0.458 278 N N -0.150 118.244 118.700 -0.509 0.000 2.741 278 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 278 N C -0.376 175.134 175.510 -0.000 0.000 1.115 278 N CA 0.652 53.572 53.050 -0.217 0.000 0.724 278 N CB -1.377 37.036 38.487 -0.123 0.000 1.090 278 N HN 0.253 nan 8.380 nan 0.000 0.558 279 F N 0.750 120.608 119.950 -0.153 0.000 2.435 279 F HA 0.601 5.127 4.527 -0.000 0.000 0.316 279 F C 1.333 177.093 175.800 -0.067 0.000 1.220 279 F CA -0.628 57.242 58.000 -0.217 0.000 1.241 279 F CB 0.106 38.983 39.000 -0.204 0.000 1.234 279 F HN 0.082 nan 8.300 nan 0.000 0.569 280 F N -2.477 117.527 119.950 0.091 0.000 3.250 280 F HA 0.417 4.944 4.527 -0.000 0.000 0.326 280 F C -1.636 174.165 175.800 0.002 0.000 1.154 280 F CA -1.706 56.293 58.000 -0.002 0.000 0.870 280 F CB 0.409 39.359 39.000 -0.084 0.000 1.476 280 F HN 0.188 nan 8.300 nan 0.000 0.491 281 D N -0.118 120.502 120.400 0.366 0.000 2.312 281 D HA 0.488 5.128 4.640 -0.000 0.000 0.252 281 D C 0.819 177.327 176.300 0.346 0.000 1.150 281 D CA 1.658 55.801 54.000 0.239 0.000 0.870 281 D CB 1.125 42.034 40.800 0.182 0.000 1.153 281 D HN 1.163 nan 8.370 nan 0.000 0.457 282 G N 2.657 111.614 108.800 0.262 0.000 2.201 282 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.212 282 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.212 282 G C 0.165 175.325 174.900 0.434 0.000 0.994 282 G CA -0.170 45.178 45.100 0.414 0.000 0.644 282 G HN 0.541 nan 8.290 nan 0.000 0.508 283 L N 1.628 122.902 121.223 0.085 0.000 2.485 283 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 283 L C 0.561 177.431 176.870 0.000 0.000 1.207 283 L CA 0.566 55.347 54.840 -0.099 0.000 0.855 283 L CB 0.572 42.246 42.059 -0.642 0.000 1.114 283 L HN 0.438 nan 8.230 nan 0.000 0.485 284 Q N 2.737 122.530 119.800 -0.012 0.000 2.348 284 Q HA 0.629 4.968 4.340 -0.000 0.000 0.271 284 Q C -1.320 174.597 176.000 -0.137 0.000 1.067 284 Q CA -1.057 54.678 55.803 -0.113 0.000 0.839 284 Q CB 2.491 31.080 28.738 -0.248 0.000 1.354 284 Q HN 0.456 nan 8.270 nan 0.000 0.447 285 V N 1.518 121.347 119.914 -0.142 0.000 2.547 285 V HA 0.392 4.512 4.120 -0.000 0.000 0.299 285 V C -0.580 175.433 176.094 -0.135 0.000 1.040 285 V CA -0.697 61.503 62.300 -0.166 0.000 0.913 285 V CB 1.964 33.691 31.823 -0.160 0.000 0.992 285 V HN 0.506 nan 8.190 nan 0.000 0.449 286 V N 4.818 124.614 119.914 -0.198 0.000 2.357 286 V HA 0.431 4.551 4.120 -0.000 0.000 0.284 286 V C -0.705 175.270 176.094 -0.198 0.000 1.018 286 V CA -0.410 61.816 62.300 -0.124 0.000 0.841 286 V CB 1.135 32.898 31.823 -0.100 0.000 0.991 286 V HN 0.667 nan 8.190 nan 0.000 0.437 287 F N 4.571 124.500 119.950 -0.034 0.000 2.334 287 F HA 0.601 5.128 4.527 -0.000 0.000 0.365 287 F C 1.369 177.205 175.800 0.059 0.000 1.124 287 F CA 0.854 58.870 58.000 0.026 0.000 1.166 287 F CB 0.865 39.896 39.000 0.051 0.000 1.355 287 F HN 0.797 nan 8.300 nan 0.000 0.532 288 G N 2.586 111.475 108.800 0.148 0.000 3.729 288 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.327 288 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.327 288 G C 1.086 176.017 174.900 0.053 0.000 1.293 288 G CA 0.876 46.038 45.100 0.103 0.000 1.011 288 G HN 0.638 nan 8.290 nan 0.000 0.673 289 T N -0.838 113.751 114.554 0.057 0.000 3.004 289 T HA 0.578 4.928 4.350 -0.000 0.000 0.266 289 T C 0.922 175.632 174.700 0.016 0.000 0.986 289 T CA 0.600 62.712 62.100 0.021 0.000 0.902 289 T CB 0.246 69.123 68.868 0.015 0.000 1.118 289 T HN 0.526 nan 8.240 nan 0.000 0.522 290 M N 2.165 121.798 119.600 0.054 0.000 2.108 290 M HA 0.474 4.954 4.480 -0.000 0.000 0.354 290 M C -1.041 175.278 176.300 0.032 0.000 1.229 290 M CA -0.627 54.697 55.300 0.040 0.000 1.081 290 M CB 1.081 33.720 32.600 0.065 0.000 1.606 290 M HN -0.014 nan 8.290 nan 0.000 0.467 291 L N 4.632 125.818 121.223 -0.061 0.000 2.292 291 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 291 L C -0.033 176.728 176.870 -0.182 0.000 1.065 291 L CA -0.342 54.408 54.840 -0.149 0.000 0.806 291 L CB 1.290 43.182 42.059 -0.278 0.000 1.175 291 L HN 0.574 nan 8.230 nan 0.000 0.431 292 V N -0.966 118.868 119.914 -0.133 0.000 3.046 292 V HA 0.585 4.705 4.120 -0.000 0.000 0.316 292 V C -0.534 175.459 176.094 -0.169 0.000 1.104 292 V CA -1.023 61.218 62.300 -0.097 0.000 1.006 292 V CB 1.897 33.755 31.823 0.057 0.000 1.058 292 V HN 0.600 nan 8.190 nan 0.000 0.440 293 W N 1.008 122.320 121.300 0.019 0.000 2.213 293 W HA 0.695 5.355 4.660 -0.000 0.000 0.356 293 W C 0.402 176.915 176.519 -0.010 0.000 1.273 293 W CA 0.239 57.588 57.345 0.006 0.000 1.391 293 W CB 1.835 31.301 29.460 0.010 0.000 1.187 293 W HN 0.946 nan 8.180 nan 0.000 0.649 294 S N -0.106 115.723 115.700 0.214 0.000 2.548 294 S HA 0.453 4.923 4.470 -0.000 0.000 0.286 294 S C -1.066 173.571 174.600 0.061 0.000 1.098 294 S CA -0.948 57.294 58.200 0.070 0.000 0.930 294 S CB 2.532 65.696 63.200 -0.059 0.000 1.070 294 S HN 0.415 nan 8.310 nan 0.000 0.480 295 E N 1.203 121.422 120.200 0.032 0.000 2.174 295 E HA 0.344 4.694 4.350 -0.000 0.000 0.282 295 E C -0.938 175.670 176.600 0.012 0.000 0.992 295 E CA -0.783 55.633 56.400 0.027 0.000 0.803 295 E CB 1.325 31.042 29.700 0.028 0.000 1.090 295 E HN 0.539 nan 8.360 nan 0.000 0.396 296 L N 4.953 126.189 121.223 0.022 0.000 2.360 296 L HA 0.166 4.506 4.340 -0.000 0.000 0.276 296 L C 0.028 176.926 176.870 0.047 0.000 1.121 296 L CA 0.788 55.647 54.840 0.031 0.000 0.845 296 L CB 0.259 42.347 42.059 0.048 0.000 1.143 296 L HN 0.706 nan 8.230 nan 0.000 0.452 297 I N 1.973 122.580 120.570 0.063 0.000 2.962 297 I HA 0.129 4.299 4.170 -0.000 0.000 0.246 297 I C 0.646 176.806 176.117 0.072 0.000 1.091 297 I CA 0.856 62.195 61.300 0.064 0.000 1.469 297 I CB 0.164 38.206 38.000 0.070 0.000 1.324 297 I HN 0.754 nan 8.210 nan 0.000 0.461 298 T N -2.655 111.957 114.554 0.096 0.000 2.864 298 T HA 0.367 4.717 4.350 -0.000 0.000 0.299 298 T C -2.516 172.227 174.700 0.072 0.000 1.166 298 T CA -1.740 60.411 62.100 0.085 0.000 1.007 298 T CB 1.633 70.563 68.868 0.103 0.000 1.219 298 T HN -0.248 nan 8.240 nan 0.000 0.506 299 P HA 0.022 nan 4.420 nan 0.000 0.234 299 P C 0.579 177.553 177.300 -0.544 0.000 1.162 299 P CA 0.921 63.892 63.100 -0.215 0.000 0.759 299 P CB -0.158 31.345 31.700 -0.329 0.000 0.813 300 H N -3.016 116.007 119.070 -0.078 0.000 3.170 300 H HA 0.506 5.062 4.556 -0.000 0.000 0.264 300 H C 0.465 175.811 175.328 0.030 0.000 1.113 300 H CA -0.045 55.868 56.048 -0.226 0.000 1.194 300 H CB 1.021 30.693 29.762 -0.149 0.000 1.553 300 H HN 0.005 nan 8.280 nan 0.000 0.538 301 A N 1.284 124.288 122.820 0.307 0.000 2.414 301 A HA 0.694 5.014 4.320 -0.000 0.000 0.306 301 A C -0.857 176.893 177.584 0.277 0.000 1.054 301 A CA -0.456 51.765 52.037 0.307 0.000 0.724 301 A CB 1.822 20.923 19.000 0.168 0.000 1.267 301 A HN 0.166 nan 8.150 nan 0.000 0.418 302 I N 0.988 121.640 120.570 0.137 0.000 2.722 302 I HA 0.454 4.624 4.170 -0.000 0.000 0.295 302 I C -0.393 175.703 176.117 -0.034 0.000 1.161 302 I CA -0.513 60.757 61.300 -0.050 0.000 1.032 302 I CB 2.299 40.058 38.000 -0.402 0.000 1.244 302 I HN 0.799 nan 8.210 nan 0.000 0.421 303 R N 5.777 126.264 120.500 -0.022 0.000 2.562 303 R HA 0.827 5.167 4.340 -0.000 0.000 0.298 303 R C -1.588 174.716 176.300 0.006 0.000 0.961 303 R CA -0.454 55.647 56.100 0.003 0.000 0.881 303 R CB 1.955 32.267 30.300 0.020 0.000 1.159 303 R HN 0.479 nan 8.270 nan 0.000 0.450 304 V N 0.328 120.253 119.914 0.019 0.000 3.114 304 V HA 0.519 4.639 4.120 -0.000 0.000 0.308 304 V C -1.482 174.617 176.094 0.009 0.000 1.168 304 V CA -1.144 61.178 62.300 0.038 0.000 1.015 304 V CB 2.376 34.251 31.823 0.088 0.000 1.050 304 V HN 0.635 nan 8.190 nan 0.000 0.433 305 Q N 1.981 121.777 119.800 -0.006 0.000 2.307 305 Q HA 0.418 4.758 4.340 -0.000 0.000 0.262 305 Q C 0.116 176.012 176.000 -0.172 0.000 0.961 305 Q CA -0.177 55.594 55.803 -0.054 0.000 0.882 305 Q CB 1.597 30.330 28.738 -0.009 0.000 1.264 305 Q HN 1.121 nan 8.270 nan 0.000 0.446 306 T N 0.810 115.176 114.554 -0.313 0.000 2.902 306 T HA 0.221 4.571 4.350 -0.000 0.000 0.301 306 T C -2.079 172.419 174.700 -0.337 0.000 1.012 306 T CA -1.045 60.670 62.100 -0.642 0.000 1.151 306 T CB 0.155 68.640 68.868 -0.638 0.000 0.946 306 T HN 0.284 nan 8.240 nan 0.000 0.542 307 P HA 0.360 nan 4.420 nan 0.000 0.274 307 P C -2.783 174.500 177.300 -0.028 0.000 1.237 307 P CA -1.893 61.130 63.100 -0.129 0.000 0.793 307 P CB -0.347 31.292 31.700 -0.102 0.000 0.977 308 P HA 0.440 nan 4.420 nan 0.000 0.281 308 P C -0.569 176.647 177.300 -0.140 0.000 1.249 308 P CA -0.294 62.797 63.100 -0.015 0.000 0.810 308 P CB 0.811 32.517 31.700 0.010 0.000 1.008 309 R N 0.714 121.049 120.500 -0.276 0.000 2.533 309 R HA 0.246 4.586 4.340 -0.000 0.000 0.288 309 R C 0.837 177.020 176.300 -0.195 0.000 1.039 309 R CA -0.488 55.399 56.100 -0.355 0.000 0.909 309 R CB 0.701 30.463 30.300 -0.896 0.000 1.195 309 R HN 0.672 nan 8.270 nan 0.000 0.438 310 H N 3.231 122.210 119.070 -0.151 0.000 2.556 310 H HA 0.203 4.758 4.556 -0.000 0.000 0.268 310 H C 0.291 175.577 175.328 -0.071 0.000 0.996 310 H CA 0.279 56.273 56.048 -0.090 0.000 1.157 310 H CB -0.101 29.624 29.762 -0.062 0.000 1.355 310 H HN 0.372 nan 8.280 nan 0.000 0.597 311 I N -1.951 118.354 120.570 -0.441 0.000 2.478 311 I HA 0.514 4.684 4.170 -0.000 0.000 0.287 311 I C -2.972 173.047 176.117 -0.163 0.000 1.042 311 I CA -2.917 58.203 61.300 -0.301 0.000 1.067 311 I CB 2.254 40.021 38.000 -0.388 0.000 1.233 311 I HN -0.223 nan 8.210 nan 0.000 0.431 312 P HA 0.447 nan 4.420 nan 0.000 0.270 312 P C 0.297 177.620 177.300 0.038 0.000 1.227 312 P CA 0.364 63.487 63.100 0.039 0.000 0.788 312 P CB 0.635 32.365 31.700 0.050 0.000 0.926 313 G N -1.379 107.478 108.800 0.095 0.000 2.347 313 G HA2 0.106 4.066 3.960 -0.000 0.000 0.477 313 G HA3 0.106 4.066 3.960 -0.000 0.000 0.477 313 G C -1.309 173.660 174.900 0.116 0.000 1.349 313 G CA -0.891 44.251 45.100 0.071 0.000 1.000 313 G HN 0.408 nan 8.290 nan 0.000 0.605 314 V N 0.160 120.116 119.914 0.071 0.000 2.715 314 V HA 0.535 4.655 4.120 -0.000 0.000 0.299 314 V C 1.162 177.337 176.094 0.136 0.000 1.054 314 V CA 0.348 62.696 62.300 0.079 0.000 1.077 314 V CB 0.868 32.713 31.823 0.036 0.000 0.972 314 V HN 1.666 nan 8.190 nan 0.000 0.484 315 V N 1.572 121.605 119.914 0.199 0.000 3.001 315 V HA 0.656 4.776 4.120 -0.000 0.000 0.314 315 V C -0.470 175.709 176.094 0.142 0.000 1.099 315 V CA -0.953 61.470 62.300 0.206 0.000 0.989 315 V CB 2.113 34.149 31.823 0.355 0.000 1.040 315 V HN 0.823 nan 8.190 nan 0.000 0.434 316 E N 1.647 121.899 120.200 0.087 0.000 2.130 316 E HA 0.467 4.817 4.350 -0.000 0.000 0.284 316 E C -1.065 175.521 176.600 -0.023 0.000 1.018 316 E CA -0.546 55.874 56.400 0.032 0.000 0.817 316 E CB 2.033 31.745 29.700 0.019 0.000 1.078 316 E HN 0.609 nan 8.360 nan 0.000 0.396 317 V N 4.178 124.043 119.914 -0.083 0.000 2.432 317 V HA 0.200 4.320 4.120 -0.000 0.000 0.271 317 V C 0.509 176.502 176.094 -0.169 0.000 1.046 317 V CA -0.101 62.051 62.300 -0.247 0.000 0.945 317 V CB 0.801 32.412 31.823 -0.353 0.000 0.992 317 V HN 0.786 nan 8.190 nan 0.000 0.471 318 T N 3.296 117.746 114.554 -0.174 0.000 2.831 318 T HA 0.821 5.170 4.350 -0.000 0.000 0.287 318 T C -0.760 173.882 174.700 -0.098 0.000 1.070 318 T CA -0.930 61.117 62.100 -0.088 0.000 1.010 318 T CB 1.669 70.511 68.868 -0.043 0.000 1.264 318 T HN 0.259 nan 8.240 nan 0.000 0.532 319 L N 0.919 122.142 121.223 -0.001 0.000 2.333 319 L HA 0.825 5.165 4.340 -0.000 0.000 0.269 319 L C -0.042 176.876 176.870 0.080 0.000 1.010 319 L CA -0.969 53.891 54.840 0.033 0.000 0.818 319 L CB 2.061 44.181 42.059 0.101 0.000 1.306 319 L HN 0.859 nan 8.230 nan 0.000 0.430 320 S N 0.697 116.433 115.700 0.059 0.000 2.549 320 S HA 0.652 5.122 4.470 -0.000 0.000 0.280 320 S C -1.891 172.830 174.600 0.202 0.000 1.109 320 S CA -0.418 57.785 58.200 0.005 0.000 0.905 320 S CB 1.502 64.643 63.200 -0.099 0.000 1.081 320 S HN 0.461 nan 8.310 nan 0.000 0.477 321 Y N 3.769 124.123 120.300 0.090 0.000 2.354 321 Y HA 0.430 4.979 4.550 -0.000 0.000 0.330 321 Y C -0.270 175.699 175.900 0.115 0.000 1.011 321 Y CA -0.740 57.492 58.100 0.219 0.000 1.099 321 Y CB 0.966 39.750 38.460 0.539 0.000 1.179 321 Y HN 0.820 nan 8.280 nan 0.000 0.442 322 K N 4.297 124.420 120.400 -0.462 0.000 3.278 322 K HA -0.247 4.073 4.320 -0.000 0.000 0.270 322 K C 0.462 176.961 176.600 -0.169 0.000 0.955 322 K CA 1.298 57.373 56.287 -0.353 0.000 0.723 322 K CB -2.055 30.180 32.500 -0.441 0.000 1.382 322 K HN 0.945 nan 8.250 nan 0.000 0.461 323 S N -2.591 113.024 115.700 -0.142 0.000 2.929 323 S HA -0.251 4.219 4.470 -0.000 0.000 0.271 323 S C 0.382 174.896 174.600 -0.143 0.000 1.295 323 S CA 1.878 60.004 58.200 -0.123 0.000 1.277 323 S CB -0.666 62.477 63.200 -0.095 0.000 1.557 323 S HN 0.675 nan 8.310 nan 0.000 0.666 324 K N 1.804 122.099 120.400 -0.175 0.000 2.201 324 K HA 0.443 4.763 4.320 -0.000 0.000 0.278 324 K C -0.141 176.121 176.600 -0.564 0.000 1.027 324 K CA -0.460 55.647 56.287 -0.301 0.000 0.909 324 K CB 0.797 33.144 32.500 -0.255 0.000 1.062 324 K HN 0.308 nan 8.250 nan 0.000 0.465 325 Q N 3.516 123.014 119.800 -0.503 0.000 2.235 325 Q HA 0.332 4.672 4.340 -0.000 0.000 0.250 325 Q C -1.379 174.264 176.000 -0.595 0.000 0.909 325 Q CA -0.623 54.909 55.803 -0.452 0.000 0.910 325 Q CB 0.642 29.258 28.738 -0.204 0.000 1.223 325 Q HN 0.500 nan 8.270 nan 0.000 0.432 326 F N 0.580 120.544 119.950 0.024 0.000 2.593 326 F HA 0.365 4.892 4.527 -0.000 0.000 0.320 326 F C 0.339 176.147 175.800 0.012 0.000 1.060 326 F CA -0.959 57.060 58.000 0.032 0.000 0.940 326 F CB 1.604 40.638 39.000 0.056 0.000 1.268 326 F HN 0.823 nan 8.300 nan 0.000 0.475 327 C N 0.466 119.903 119.300 0.228 0.000 4.497 327 C HA -0.205 4.254 4.460 -0.000 0.000 0.268 327 C C 2.371 177.401 174.990 0.066 0.000 1.343 327 C CA 0.254 59.345 59.018 0.121 0.000 1.742 327 C CB -2.267 25.535 27.740 0.103 0.000 1.450 327 C HN 1.001 nan 8.230 nan 0.000 0.733 328 K N 1.136 121.569 120.400 0.055 0.000 2.152 328 K HA -0.120 4.199 4.320 -0.000 0.000 0.206 328 K C 2.060 178.676 176.600 0.026 0.000 1.048 328 K CA 1.951 58.252 56.287 0.024 0.000 0.933 328 K CB -0.404 32.101 32.500 0.009 0.000 0.721 328 K HN 0.750 nan 8.250 nan 0.000 0.447 329 G N 0.149 108.972 108.800 0.038 0.000 2.394 329 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.214 329 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.214 329 G C 0.596 175.513 174.900 0.029 0.000 1.176 329 G CA 0.708 45.827 45.100 0.032 0.000 0.786 329 G HN 0.348 nan 8.290 nan 0.000 0.533 330 A N 0.960 123.801 122.820 0.035 0.000 3.165 330 A HA 0.704 5.023 4.320 -0.000 0.000 0.331 330 A C -2.572 175.029 177.584 0.028 0.000 1.034 330 A CA -1.117 50.937 52.037 0.029 0.000 0.906 330 A CB 0.807 19.825 19.000 0.030 0.000 1.054 330 A HN 0.174 nan 8.150 nan 0.000 0.484 331 P HA 0.348 nan 4.420 nan 0.000 0.272 331 P C 0.772 178.076 177.300 0.006 0.000 1.230 331 P CA 0.201 63.305 63.100 0.008 0.000 0.788 331 P CB 0.930 32.632 31.700 0.004 0.000 0.949 332 G N 1.038 109.832 108.800 -0.011 0.000 2.522 332 G HA2 0.581 4.541 3.960 -0.000 0.000 0.304 332 G HA3 0.581 4.541 3.960 -0.000 0.000 0.304 332 G C -0.873 174.031 174.900 0.006 0.000 1.210 332 G CA -0.651 44.447 45.100 -0.004 0.000 0.960 332 G HN 0.369 nan 8.290 nan 0.000 0.497 333 R N -0.758 119.761 120.500 0.033 0.000 2.514 333 R HA 0.361 4.701 4.340 -0.000 0.000 0.296 333 R C -1.815 174.553 176.300 0.113 0.000 1.012 333 R CA -0.543 55.592 56.100 0.058 0.000 0.897 333 R CB 2.079 32.397 30.300 0.029 0.000 1.184 333 R HN 0.430 nan 8.270 nan 0.000 0.440 334 F N 2.886 122.829 119.950 -0.012 0.000 2.522 334 F HA 0.579 5.105 4.527 -0.000 0.000 0.324 334 F C -0.900 174.879 175.800 -0.034 0.000 1.077 334 F CA -0.816 57.173 58.000 -0.019 0.000 0.944 334 F CB 1.604 40.648 39.000 0.073 0.000 1.175 334 F HN 0.114 nan 8.300 nan 0.000 0.468 335 V N 6.147 125.560 119.914 -0.834 0.000 2.407 335 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 335 V C -1.019 174.684 176.094 -0.652 0.000 1.018 335 V CA -0.807 61.193 62.300 -0.500 0.000 0.842 335 V CB 1.035 32.659 31.823 -0.333 0.000 0.996 335 V HN 0.614 nan 8.190 nan 0.000 0.426 336 Y N 2.490 122.677 120.300 -0.188 0.000 2.304 336 Y HA 0.523 5.073 4.550 -0.000 0.000 0.328 336 Y C 1.042 176.913 175.900 -0.049 0.000 1.123 336 Y CA 0.106 58.166 58.100 -0.068 0.000 1.218 336 Y CB 1.487 39.991 38.460 0.073 0.000 1.207 336 Y HN 0.578 nan 8.280 nan 0.000 0.495 337 T N 1.961 116.611 114.554 0.161 0.000 2.908 337 T HA 0.693 5.043 4.350 -0.000 0.000 0.290 337 T C -0.450 174.471 174.700 0.367 0.000 1.034 337 T CA -0.910 61.311 62.100 0.201 0.000 1.010 337 T CB 1.439 70.385 68.868 0.129 0.000 1.068 337 T HN 0.730 nan 8.240 nan 0.000 0.481 338 A N 1.846 124.817 122.820 0.251 0.000 2.401 338 A HA 0.588 4.908 4.320 -0.000 0.000 0.259 338 A C -0.295 177.336 177.584 0.078 0.000 1.103 338 A CA -0.429 51.698 52.037 0.149 0.000 0.789 338 A CB -0.044 18.993 19.000 0.062 0.000 1.035 338 A HN 0.662 nan 8.150 nan 0.000 0.491 339 L N 2.508 123.610 121.223 -0.201 0.000 2.276 339 L HA 0.394 4.734 4.340 -0.000 0.000 0.286 339 L C 0.368 177.012 176.870 -0.376 0.000 1.061 339 L CA 0.363 54.766 54.840 -0.728 0.000 0.807 339 L CB 0.387 41.817 42.059 -1.048 0.000 1.177 339 L HN 0.884 nan 8.230 nan 0.000 0.429 340 N N 1.591 120.090 118.700 -0.335 0.000 2.765 340 N HA 0.173 4.912 4.740 -0.000 0.000 0.230 340 N C -0.751 174.703 175.510 -0.094 0.000 1.022 340 N CA -0.174 52.801 53.050 -0.125 0.000 1.106 340 N CB 0.335 38.778 38.487 -0.073 0.000 1.527 340 N HN 0.529 nan 8.380 nan 0.000 0.507 341 E N 1.947 122.066 120.200 -0.135 0.000 2.146 341 E HA 0.324 4.674 4.350 -0.000 0.000 0.282 341 E C -2.410 174.114 176.600 -0.127 0.000 0.989 341 E CA -1.879 54.453 56.400 -0.113 0.000 0.799 341 E CB 1.016 30.679 29.700 -0.062 0.000 1.088 341 E HN 0.157 nan 8.360 nan 0.000 0.397 342 P HA 0.008 nan 4.420 nan 0.000 0.265 342 P C -0.084 177.223 177.300 0.011 0.000 1.193 342 P CA 0.124 63.192 63.100 -0.054 0.000 0.765 342 P CB 0.549 32.132 31.700 -0.195 0.000 0.823 343 T N -0.975 113.649 114.554 0.116 0.000 2.883 343 T HA 0.460 4.810 4.350 -0.000 0.000 0.284 343 T C 1.134 175.908 174.700 0.123 0.000 1.041 343 T CA -0.767 61.407 62.100 0.124 0.000 1.007 343 T CB 0.713 69.690 68.868 0.182 0.000 1.220 343 T HN 0.120 nan 8.240 nan 0.000 0.552 344 I N 0.358 120.987 120.570 0.100 0.000 2.202 344 I HA -0.101 4.068 4.170 -0.000 0.000 0.242 344 I C 2.135 178.344 176.117 0.152 0.000 1.091 344 I CA 1.323 62.660 61.300 0.062 0.000 1.368 344 I CB -0.183 37.872 38.000 0.092 0.000 1.058 344 I HN 0.706 nan 8.210 nan 0.000 0.410 345 D N -0.153 120.390 120.400 0.238 0.000 2.144 345 D HA -0.227 4.413 4.640 -0.000 0.000 0.199 345 D C 1.876 178.365 176.300 0.315 0.000 0.984 345 D CA 1.293 55.469 54.000 0.293 0.000 0.834 345 D CB -0.148 40.801 40.800 0.249 0.000 0.955 345 D HN 0.317 nan 8.370 nan 0.000 0.465 346 Y N 1.453 121.872 120.300 0.200 0.000 2.133 346 Y HA -0.074 4.476 4.550 -0.000 0.000 0.287 346 Y C 2.378 178.360 175.900 0.136 0.000 1.134 346 Y CA 1.971 60.191 58.100 0.201 0.000 1.133 346 Y CB -0.685 37.897 38.460 0.204 0.000 0.987 346 Y HN -0.051 nan 8.280 nan 0.000 0.502 347 G N -0.364 108.463 108.800 0.044 0.000 2.503 347 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.221 347 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.221 347 G C 1.538 176.340 174.900 -0.164 0.000 1.131 347 G CA 1.248 46.269 45.100 -0.132 0.000 0.756 347 G HN 0.409 nan 8.290 nan 0.000 0.572 348 F N 0.714 120.653 119.950 -0.018 0.000 2.098 348 F HA -0.001 4.526 4.527 -0.000 0.000 0.294 348 F C 2.918 178.690 175.800 -0.046 0.000 1.107 348 F CA 1.303 59.293 58.000 -0.018 0.000 1.234 348 F CB -0.939 38.071 39.000 0.016 0.000 1.002 348 F HN 0.278 nan 8.300 nan 0.000 0.472 349 Q N 0.460 120.355 119.800 0.158 0.000 2.096 349 Q HA -0.326 4.014 4.340 -0.000 0.000 0.208 349 Q C 2.345 178.315 176.000 -0.050 0.000 0.993 349 Q CA 2.256 58.091 55.803 0.053 0.000 0.862 349 Q CB -0.258 28.520 28.738 0.065 0.000 0.915 349 Q HN 0.191 nan 8.270 nan 0.000 0.416 350 R N 0.304 120.677 120.500 -0.211 0.000 2.081 350 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 350 R C 2.260 178.503 176.300 -0.095 0.000 1.131 350 R CA 1.544 57.488 56.100 -0.259 0.000 0.960 350 R CB -0.490 29.524 30.300 -0.476 0.000 0.856 350 R HN 0.444 nan 8.270 nan 0.000 0.436 351 L N -0.142 121.062 121.223 -0.032 0.000 2.141 351 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 351 L C 2.446 179.343 176.870 0.045 0.000 1.094 351 L CA 1.277 56.132 54.840 0.025 0.000 0.763 351 L CB -0.340 41.769 42.059 0.083 0.000 0.908 351 L HN 0.296 nan 8.230 nan 0.000 0.437 352 Q N 0.442 120.277 119.800 0.058 0.000 2.124 352 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 352 Q C 2.165 178.175 176.000 0.018 0.000 0.977 352 Q CA 1.715 57.542 55.803 0.041 0.000 0.850 352 Q CB -0.017 28.745 28.738 0.039 0.000 0.901 352 Q HN 0.204 nan 8.270 nan 0.000 0.429 353 K N -0.765 119.638 120.400 0.005 0.000 2.097 353 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 353 K C 1.747 178.345 176.600 -0.003 0.000 1.050 353 K CA 1.500 57.787 56.287 -0.000 0.000 0.938 353 K CB 0.143 32.639 32.500 -0.007 0.000 0.718 353 K HN 0.324 nan 8.250 nan 0.000 0.442 354 V N -1.478 118.433 119.914 -0.005 0.000 3.125 354 V HA 0.137 4.256 4.120 -0.000 0.000 0.249 354 V C 0.936 177.026 176.094 -0.005 0.000 1.113 354 V CA -0.215 62.081 62.300 -0.007 0.000 1.106 354 V CB -0.175 31.643 31.823 -0.009 0.000 0.768 354 V HN -0.036 nan 8.190 nan 0.000 0.468 355 I N 3.082 123.654 120.570 0.003 0.000 2.668 355 I HA 0.282 4.451 4.170 -0.000 0.000 0.285 355 I C -1.991 174.118 176.117 -0.014 0.000 1.168 355 I CA -1.904 59.398 61.300 0.004 0.000 1.424 355 I CB 0.230 38.244 38.000 0.024 0.000 1.377 355 I HN 0.241 nan 8.210 nan 0.000 0.560 356 P HA 0.215 nan 4.420 nan 0.000 0.269 356 P C -1.006 176.233 177.300 -0.102 0.000 1.209 356 P CA -0.170 62.883 63.100 -0.078 0.000 0.776 356 P CB 0.469 32.105 31.700 -0.108 0.000 0.876 357 R N 1.479 121.910 120.500 -0.114 0.000 2.589 357 R HA 0.465 4.805 4.340 -0.000 0.000 0.293 357 R C -0.159 176.048 176.300 -0.155 0.000 0.963 357 R CA -0.689 55.361 56.100 -0.083 0.000 0.905 357 R CB 1.021 31.305 30.300 -0.027 0.000 1.144 357 R HN 0.610 nan 8.270 nan 0.000 0.459 358 H N 1.431 120.503 119.070 0.004 0.000 2.488 358 H HA 0.249 4.804 4.556 -0.000 0.000 0.347 358 H C -2.037 173.292 175.328 0.001 0.000 1.174 358 H CA -1.622 54.428 56.048 0.003 0.000 1.307 358 H CB 0.850 30.614 29.762 0.004 0.000 1.517 358 H HN 0.298 nan 8.280 nan 0.000 0.554 359 P HA 0.093 nan 4.420 nan 0.000 0.268 359 P C 0.354 177.690 177.300 0.061 0.000 1.204 359 P CA 0.706 63.849 63.100 0.071 0.000 0.768 359 P CB 0.667 32.401 31.700 0.057 0.000 0.842 360 G N 1.239 110.062 108.800 0.039 0.000 2.140 360 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.211 360 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.211 360 G C -0.406 174.511 174.900 0.029 0.000 1.013 360 G CA -0.517 44.600 45.100 0.027 0.000 0.705 360 G HN 0.481 nan 8.290 nan 0.000 0.508 361 D N 0.546 120.967 120.400 0.035 0.000 2.217 361 D HA 0.568 5.207 4.640 -0.000 0.000 0.248 361 D C -1.656 174.656 176.300 0.019 0.000 1.008 361 D CA -1.170 52.849 54.000 0.033 0.000 0.914 361 D CB 0.969 41.797 40.800 0.047 0.000 1.182 361 D HN 0.068 nan 8.370 nan 0.000 0.451 362 P HA 0.015 nan 4.420 nan 0.000 0.267 362 P C 0.707 178.011 177.300 0.007 0.000 1.201 362 P CA -0.036 63.069 63.100 0.008 0.000 0.775 362 P CB 0.805 32.508 31.700 0.004 0.000 0.854 363 E N 1.137 121.340 120.200 0.004 0.000 2.204 363 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 363 E C 0.529 177.131 176.600 0.003 0.000 0.990 363 E CA 0.697 57.099 56.400 0.004 0.000 0.821 363 E CB 0.193 29.895 29.700 0.003 0.000 0.750 363 E HN 0.230 nan 8.360 nan 0.000 0.477 364 R N 0.697 121.197 120.500 0.001 0.000 2.435 364 R HA 0.280 4.620 4.340 -0.000 0.000 0.308 364 R C -1.008 175.287 176.300 -0.007 0.000 0.975 364 R CA -0.507 55.591 56.100 -0.003 0.000 0.867 364 R CB 0.692 30.988 30.300 -0.007 0.000 1.171 364 R HN 0.006 nan 8.270 nan 0.000 0.470 365 L N 5.877 127.099 121.223 -0.003 0.000 2.456 365 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 365 L C -1.836 175.018 176.870 -0.026 0.000 1.189 365 L CA -1.739 53.099 54.840 -0.003 0.000 0.846 365 L CB 0.479 42.546 42.059 0.013 0.000 1.111 365 L HN 0.448 nan 8.230 nan 0.000 0.475 366 P HA 0.060 nan 4.420 nan 0.000 0.271 366 P C -0.238 177.012 177.300 -0.084 0.000 1.216 366 P CA -0.245 62.820 63.100 -0.057 0.000 0.776 366 P CB 0.455 32.134 31.700 -0.034 0.000 0.881 367 K N 1.684 121.975 120.400 -0.182 0.000 2.585 367 K HA -0.150 4.170 4.320 -0.000 0.000 0.194 367 K C 0.868 177.415 176.600 -0.089 0.000 1.037 367 K CA 1.173 57.270 56.287 -0.317 0.000 0.964 367 K CB -0.083 31.982 32.500 -0.726 0.000 0.787 367 K HN 0.572 nan 8.250 nan 0.000 0.488 368 E N 0.106 120.286 120.200 -0.034 0.000 2.216 368 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 368 E C 1.815 178.440 176.600 0.042 0.000 0.973 368 E CA 0.423 56.836 56.400 0.021 0.000 0.851 368 E CB 0.238 29.942 29.700 0.006 0.000 0.804 368 E HN 0.014 nan 8.360 nan 0.000 0.477 369 V N 1.719 121.652 119.914 0.031 0.000 2.488 369 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 369 V C 2.298 178.431 176.094 0.066 0.000 1.046 369 V CA 1.100 63.426 62.300 0.043 0.000 1.053 369 V CB -0.492 31.351 31.823 0.035 0.000 0.679 369 V HN 0.214 nan 8.190 nan 0.000 0.458 370 L N -0.364 120.907 121.223 0.080 0.000 1.989 370 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 370 L C 2.497 179.444 176.870 0.128 0.000 1.071 370 L CA 1.775 56.686 54.840 0.119 0.000 0.749 370 L CB -0.632 41.540 42.059 0.189 0.000 0.890 370 L HN 0.287 nan 8.230 nan 0.000 0.431 371 L N -0.482 120.838 121.223 0.161 0.000 2.083 371 L HA -0.234 4.106 4.340 -0.000 0.000 0.209 371 L C 2.743 179.658 176.870 0.075 0.000 1.083 371 L CA 1.248 56.161 54.840 0.121 0.000 0.752 371 L CB -0.513 41.632 42.059 0.142 0.000 0.899 371 L HN 0.284 nan 8.230 nan 0.000 0.433 372 K N 0.289 120.731 120.400 0.070 0.000 2.002 372 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 372 K C 2.335 178.967 176.600 0.053 0.000 1.048 372 K CA 1.307 57.626 56.287 0.054 0.000 0.930 372 K CB 0.031 32.560 32.500 0.048 0.000 0.714 372 K HN 0.220 nan 8.250 nan 0.000 0.438 373 R N -0.020 120.517 120.500 0.061 0.000 2.096 373 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 373 R C 2.366 178.694 176.300 0.046 0.000 1.127 373 R CA 1.037 57.173 56.100 0.061 0.000 0.968 373 R CB -0.329 30.010 30.300 0.065 0.000 0.861 373 R HN 0.232 nan 8.270 nan 0.000 0.440 374 A N 1.673 124.520 122.820 0.045 0.000 1.865 374 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 374 A C 2.450 180.050 177.584 0.026 0.000 1.191 374 A CA 1.857 53.913 52.037 0.031 0.000 0.623 374 A CB -0.739 18.278 19.000 0.029 0.000 0.826 374 A HN 0.380 nan 8.150 nan 0.000 0.444 375 A N -0.141 122.696 122.820 0.029 0.000 1.883 375 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 375 A C 1.783 179.384 177.584 0.029 0.000 1.186 375 A CA 2.088 54.140 52.037 0.024 0.000 0.624 375 A CB -0.812 18.203 19.000 0.025 0.000 0.822 375 A HN 0.467 nan 8.150 nan 0.000 0.444 376 D N -0.018 120.403 120.400 0.035 0.000 2.133 376 D HA -0.176 4.464 4.640 -0.000 0.000 0.192 376 D C 1.882 178.204 176.300 0.037 0.000 1.001 376 D CA 1.399 55.422 54.000 0.039 0.000 0.844 376 D CB -0.319 40.509 40.800 0.048 0.000 0.944 376 D HN 0.477 nan 8.370 nan 0.000 0.447 377 L N -0.134 121.109 121.223 0.033 0.000 2.095 377 L HA -0.088 4.251 4.340 -0.000 0.000 0.204 377 L C 2.500 179.388 176.870 0.031 0.000 1.080 377 L CA 0.392 55.249 54.840 0.028 0.000 0.759 377 L CB -0.226 41.846 42.059 0.020 0.000 0.914 377 L HN -0.048 nan 8.230 nan 0.000 0.439 378 V N -0.005 119.926 119.914 0.029 0.000 2.407 378 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 378 V C 2.308 178.432 176.094 0.050 0.000 1.055 378 V CA 1.688 64.007 62.300 0.033 0.000 1.049 378 V CB -0.518 31.317 31.823 0.020 0.000 0.662 378 V HN 0.455 nan 8.190 nan 0.000 0.455 379 E N 0.812 121.039 120.200 0.046 0.000 2.017 379 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 379 E C 2.328 178.977 176.600 0.082 0.000 0.997 379 E CA 1.360 57.795 56.400 0.059 0.000 0.804 379 E CB -0.462 29.264 29.700 0.043 0.000 0.757 379 E HN 0.549 nan 8.360 nan 0.000 0.448 380 A N 1.398 124.254 122.820 0.060 0.000 2.139 380 A HA -0.182 4.137 4.320 -0.000 0.000 0.221 380 A C 2.149 179.766 177.584 0.054 0.000 1.159 380 A CA 1.000 53.069 52.037 0.054 0.000 0.662 380 A CB -0.707 18.316 19.000 0.039 0.000 0.796 380 A HN 0.307 nan 8.150 nan 0.000 0.463 381 L N -1.950 119.311 121.223 0.063 0.000 1.976 381 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 381 L C 2.408 179.322 176.870 0.073 0.000 1.071 381 L CA 2.360 57.234 54.840 0.057 0.000 0.746 381 L CB -0.468 41.627 42.059 0.060 0.000 0.890 381 L HN 0.478 nan 8.230 nan 0.000 0.432 382 Y N 0.746 121.052 120.300 0.010 0.000 2.403 382 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 382 Y C 1.917 177.830 175.900 0.023 0.000 1.143 382 Y CA 1.072 59.182 58.100 0.018 0.000 1.257 382 Y CB -0.436 38.035 38.460 0.017 0.000 0.984 382 Y HN 0.247 nan 8.280 nan 0.000 0.550 383 G N 0.626 109.459 108.800 0.056 0.000 3.262 383 G HA2 0.092 4.052 3.960 -0.000 0.000 0.222 383 G HA3 0.092 4.052 3.960 -0.000 0.000 0.222 383 G C 0.121 174.982 174.900 -0.066 0.000 1.269 383 G CA -0.241 44.856 45.100 -0.004 0.000 1.032 383 G HN 0.259 nan 8.290 nan 0.000 0.502 384 M N -0.001 119.522 119.600 -0.128 0.000 2.644 384 M HA 0.291 4.770 4.480 -0.000 0.000 0.316 384 M C -1.449 174.787 176.300 -0.107 0.000 1.200 384 M CA -2.217 53.027 55.300 -0.093 0.000 0.944 384 M CB 2.522 35.081 32.600 -0.068 0.000 1.691 384 M HN -0.222 nan 8.290 nan 0.000 0.471 385 P HA -0.198 nan 4.420 nan 0.000 0.238 385 P C 0.448 177.780 177.300 0.052 0.000 1.175 385 P CA 1.554 64.643 63.100 -0.018 0.000 0.757 385 P CB -0.416 31.279 31.700 -0.008 0.000 0.839 386 H N -0.865 118.131 119.070 -0.124 0.000 4.912 386 H HA -0.257 4.299 4.556 -0.000 0.000 0.092 386 H C 1.272 176.565 175.328 -0.057 0.000 0.587 386 H CA 1.973 57.959 56.048 -0.103 0.000 1.168 386 H CB -1.590 28.113 29.762 -0.098 0.000 0.574 386 H HN 0.103 nan 8.280 nan 0.000 0.652 387 N N 1.315 120.018 118.700 0.005 0.000 2.069 387 N HA -0.107 4.633 4.740 -0.000 0.000 0.191 387 N C 1.640 177.087 175.510 -0.105 0.000 1.031 387 N CA 1.722 54.751 53.050 -0.036 0.000 0.852 387 N CB -0.508 37.990 38.487 0.018 0.000 1.018 387 N HN 0.500 nan 8.380 nan 0.000 0.423 388 N N 0.867 119.517 118.700 -0.084 0.000 2.216 388 N HA -0.028 4.711 4.740 -0.000 0.000 0.183 388 N C 1.573 177.016 175.510 -0.111 0.000 1.017 388 N CA 0.648 53.651 53.050 -0.078 0.000 0.861 388 N CB -0.124 38.333 38.487 -0.051 0.000 0.986 388 N HN 0.370 nan 8.380 nan 0.000 0.428 389 Q N 0.424 120.134 119.800 -0.151 0.000 2.077 389 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 389 Q C 1.718 177.612 176.000 -0.176 0.000 0.989 389 Q CA 1.341 57.053 55.803 -0.151 0.000 0.853 389 Q CB -0.139 28.500 28.738 -0.165 0.000 0.907 389 Q HN 0.524 nan 8.270 nan 0.000 0.418 390 E N 0.382 120.404 120.200 -0.298 0.000 2.023 390 E HA -0.200 4.149 4.350 -0.000 0.000 0.196 390 E C 2.099 178.631 176.600 -0.113 0.000 1.003 390 E CA 1.215 57.481 56.400 -0.223 0.000 0.809 390 E CB -0.193 29.344 29.700 -0.271 0.000 0.755 390 E HN 0.356 nan 8.360 nan 0.000 0.449 391 I N 1.100 121.610 120.570 -0.099 0.000 2.151 391 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 391 I C 2.509 178.600 176.117 -0.045 0.000 1.080 391 I CA 1.163 62.428 61.300 -0.058 0.000 1.339 391 I CB -0.446 37.524 38.000 -0.049 0.000 1.039 391 I HN 0.150 nan 8.210 nan 0.000 0.409 392 I N 0.629 121.169 120.570 -0.049 0.000 2.099 392 I HA -0.322 3.848 4.170 -0.000 0.000 0.239 392 I C 2.598 178.702 176.117 -0.022 0.000 1.066 392 I CA 1.658 62.939 61.300 -0.031 0.000 1.324 392 I CB -0.378 37.605 38.000 -0.029 0.000 1.037 392 I HN 0.208 nan 8.210 nan 0.000 0.401 393 L N 0.433 121.640 121.223 -0.027 0.000 2.081 393 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 393 L C 2.709 179.573 176.870 -0.010 0.000 1.080 393 L CA 1.347 56.179 54.840 -0.013 0.000 0.754 393 L CB -0.619 41.432 42.059 -0.013 0.000 0.893 393 L HN 0.263 nan 8.230 nan 0.000 0.433 394 K N 0.527 120.916 120.400 -0.018 0.000 2.001 394 K HA -0.156 4.163 4.320 -0.000 0.000 0.208 394 K C 2.240 178.837 176.600 -0.005 0.000 1.048 394 K CA 1.451 57.732 56.287 -0.011 0.000 0.932 394 K CB -0.070 32.419 32.500 -0.017 0.000 0.715 394 K HN 0.254 nan 8.250 nan 0.000 0.437 395 R N -0.029 120.466 120.500 -0.008 0.000 2.096 395 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 395 R C 2.344 178.647 176.300 0.005 0.000 1.127 395 R CA 1.250 57.348 56.100 -0.003 0.000 0.968 395 R CB -0.311 29.984 30.300 -0.007 0.000 0.861 395 R HN 0.225 nan 8.270 nan 0.000 0.440 396 A N 1.084 123.907 122.820 0.005 0.000 1.933 396 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 396 A C 2.330 179.928 177.584 0.024 0.000 1.175 396 A CA 1.665 53.711 52.037 0.015 0.000 0.628 396 A CB -0.506 18.500 19.000 0.011 0.000 0.814 396 A HN 0.403 nan 8.150 nan 0.000 0.444 397 A N 0.013 122.843 122.820 0.017 0.000 1.898 397 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 397 A C 1.737 179.337 177.584 0.027 0.000 1.181 397 A CA 1.737 53.786 52.037 0.021 0.000 0.620 397 A CB -0.497 18.510 19.000 0.012 0.000 0.819 397 A HN 0.441 nan 8.150 nan 0.000 0.442 398 D N 0.253 120.664 120.400 0.018 0.000 2.117 398 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 398 D C 1.828 178.142 176.300 0.023 0.000 0.987 398 D CA 1.146 55.156 54.000 0.016 0.000 0.829 398 D CB -0.357 40.447 40.800 0.007 0.000 0.961 398 D HN 0.534 nan 8.370 nan 0.000 0.460 399 I N 1.000 121.587 120.570 0.028 0.000 2.252 399 I HA -0.223 3.946 4.170 -0.000 0.000 0.245 399 I C 2.447 178.602 176.117 0.063 0.000 1.102 399 I CA 0.909 62.229 61.300 0.033 0.000 1.385 399 I CB -0.216 37.804 38.000 0.034 0.000 1.064 399 I HN -0.074 nan 8.210 nan 0.000 0.414 400 A N 0.426 123.308 122.820 0.103 0.000 1.873 400 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 400 A C 2.278 179.975 177.584 0.188 0.000 1.186 400 A CA 1.783 53.943 52.037 0.206 0.000 0.616 400 A CB -0.649 18.438 19.000 0.145 0.000 0.823 400 A HN 0.439 nan 8.150 nan 0.000 0.442 401 E N -0.342 119.915 120.200 0.095 0.000 2.171 401 E HA -0.165 4.184 4.350 -0.000 0.000 0.197 401 E C 1.859 178.484 176.600 0.040 0.000 0.997 401 E CA 1.184 57.622 56.400 0.064 0.000 0.810 401 E CB -0.195 29.525 29.700 0.035 0.000 0.738 401 E HN 0.580 nan 8.360 nan 0.000 0.467 402 A N -0.278 122.552 122.820 0.016 0.000 2.132 402 A HA 0.098 4.418 4.320 -0.000 0.000 0.213 402 A C 1.880 179.413 177.584 -0.085 0.000 1.154 402 A CA 0.168 52.192 52.037 -0.022 0.000 0.753 402 A CB 0.041 19.030 19.000 -0.018 0.000 0.826 402 A HN 0.229 nan 8.150 nan 0.000 0.469 403 L N -1.898 119.229 121.223 -0.160 0.000 2.253 403 L HA 0.156 4.496 4.340 -0.000 0.000 0.205 403 L C -0.019 176.464 176.870 -0.645 0.000 1.078 403 L CA 0.422 54.983 54.840 -0.466 0.000 0.805 403 L CB -0.106 41.515 42.059 -0.731 0.000 0.963 403 L HN 0.432 nan 8.230 nan 0.000 0.459 404 Y N -1.341 118.919 120.300 -0.067 0.000 2.485 404 Y HA 0.591 5.141 4.550 -0.000 0.000 0.345 404 Y C 0.047 175.906 175.900 -0.070 0.000 0.998 404 Y CA -0.746 57.291 58.100 -0.104 0.000 1.059 404 Y CB 1.919 40.314 38.460 -0.108 0.000 1.234 404 Y HN -0.234 nan 8.280 nan 0.000 0.461 405 S N 0.000 115.741 115.700 0.068 0.000 2.498 405 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 405 S CA 0.000 58.219 58.200 0.032 0.000 1.107 405 S CB 0.000 63.207 63.200 0.011 0.000 0.593 405 S HN 0.000 nan 8.310 nan 0.000 0.517