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 1at0_1_A DATA FIRST_RESID 258 DATA SEQUENCE CFTPESTALL ESGVRKPLGE LSIGDRVLSX TANGQAVYSE VILFXDRNLE DATA SEQUENCE QXQNFVQLHT DGGAVLTVTP AHLVSVWQPE SQKLTFVFAD RIEEKNQVLV DATA SEQUENCE RDVETGELRP QRVVKVGSVR SKGVVAPLTR EGTIVVNSVA ASCYA 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 258 C HA 0.000 nan 4.460 nan 0.000 0.325 258 C C 0.000 174.909 174.990 -0.135 0.000 1.270 258 C CA 0.000 59.022 59.018 0.006 0.000 1.963 258 C CB 0.000 27.817 27.740 0.128 0.000 2.134 259 F N -1.793 118.324 119.950 0.279 0.000 2.661 259 F HA 0.730 nan 4.527 nan 0.000 0.347 259 F C -0.585 175.236 175.800 0.035 0.000 1.086 259 F CA -2.098 55.969 58.000 0.111 0.000 1.016 259 F CB 3.507 42.509 39.000 0.003 0.000 1.368 259 F HN 0.916 9.328 8.300 0.368 0.108 0.505 260 T N -2.826 111.697 114.554 -0.052 0.000 2.874 260 T HA 0.438 nan 4.350 nan 0.000 0.281 260 T C -0.196 174.505 174.700 0.001 0.000 0.994 260 T CA -2.553 59.447 62.100 -0.166 0.000 1.015 260 T CB -0.375 68.257 68.868 -0.392 0.000 1.028 260 T HN -0.081 8.116 8.240 -0.072 0.000 0.523 261 P HA -0.063 nan 4.420 nan 0.000 0.221 261 P C 0.757 178.051 177.300 -0.009 0.000 1.150 261 P CA 2.529 65.639 63.100 0.016 0.000 0.800 261 P CB 0.195 31.900 31.700 0.009 0.000 0.787 262 E N -3.064 117.113 120.200 -0.038 0.000 2.358 262 E HA -0.104 nan 4.350 nan 0.000 0.195 262 E C -0.096 176.471 176.600 -0.056 0.000 1.010 262 E CA 0.885 57.258 56.400 -0.045 0.000 0.856 262 E CB -0.884 28.783 29.700 -0.055 0.000 0.795 262 E HN 0.257 8.559 8.360 -0.055 0.025 0.504 263 S N 0.068 115.728 115.700 -0.066 0.000 2.566 263 S HA -0.041 nan 4.470 nan 0.000 0.280 263 S C -1.009 173.539 174.600 -0.087 0.000 1.343 263 S CA 1.591 59.740 58.200 -0.086 0.000 1.036 263 S CB 0.711 63.862 63.200 -0.082 0.000 0.866 263 S HN -0.588 7.526 8.310 -0.063 0.158 0.526 264 T N -3.100 111.390 114.554 -0.108 0.000 2.887 264 T HA 0.836 nan 4.350 nan 0.000 0.288 264 T C -1.768 172.862 174.700 -0.117 0.000 1.021 264 T CA -2.460 59.587 62.100 -0.088 0.000 1.000 264 T CB 2.765 71.598 68.868 -0.058 0.000 1.034 264 T HN 0.049 8.511 8.240 -0.120 -0.294 0.467 265 A N 2.296 125.068 122.820 -0.080 0.000 2.288 265 A HA 1.049 nan 4.320 nan 0.000 0.328 265 A C -2.566 175.006 177.584 -0.020 0.000 1.123 265 A CA -2.348 49.646 52.037 -0.072 0.000 0.861 265 A CB 2.704 21.673 19.000 -0.051 0.000 1.272 265 A HN 0.932 8.947 8.150 -0.050 0.105 0.490 266 L N -0.222 121.010 121.223 0.016 0.000 2.316 266 L HA 0.711 nan 4.340 nan 0.000 0.280 266 L C -1.718 175.239 176.870 0.144 0.000 1.006 266 L CA -1.550 53.332 54.840 0.070 0.000 0.836 266 L CB 2.241 44.353 42.059 0.087 0.000 1.221 266 L HN 0.316 8.551 8.230 0.009 0.000 0.418 267 L N 5.297 126.562 121.223 0.070 0.000 2.436 267 L HA 0.070 nan 4.340 nan 0.000 0.265 267 L C 0.887 177.684 176.870 -0.120 0.000 1.168 267 L CA 0.030 54.883 54.840 0.022 0.000 0.815 267 L CB -0.022 42.025 42.059 -0.019 0.000 1.109 267 L HN 0.921 9.173 8.230 0.036 0.000 0.462 268 E N 5.301 125.271 120.200 -0.383 0.000 2.219 268 E HA -0.396 nan 4.350 nan 0.000 0.198 268 E C 1.113 177.405 176.600 -0.514 0.000 0.998 268 E CA 2.895 58.684 56.400 -1.018 0.000 0.818 268 E CB -0.072 29.158 29.700 -0.784 0.000 0.741 268 E HN 0.504 8.742 8.360 -0.203 0.000 0.477 269 S N -3.619 111.924 115.700 -0.261 0.000 2.469 269 S HA -0.151 nan 4.470 nan 0.000 0.238 269 S C 1.094 175.625 174.600 -0.116 0.000 0.998 269 S CA 0.584 58.691 58.200 -0.154 0.000 0.957 269 S CB 0.366 63.510 63.200 -0.094 0.000 0.764 269 S HN -0.130 8.027 8.310 -0.214 0.025 0.514 270 G N 0.614 109.349 108.800 -0.109 0.000 2.163 270 G HA2 -0.273 nan 3.960 nan 0.000 0.213 270 G HA3 -0.273 nan 3.960 nan 0.000 0.213 270 G C -1.371 173.517 174.900 -0.020 0.000 0.991 270 G CA -0.169 44.903 45.100 -0.047 0.000 0.653 270 G HN -0.010 8.011 8.290 -0.140 0.184 0.518 271 V N -4.806 115.094 119.914 -0.023 0.000 2.581 271 V HA 0.424 nan 4.120 nan 0.000 0.303 271 V C -0.955 175.138 176.094 -0.002 0.000 1.041 271 V CA -2.940 59.353 62.300 -0.012 0.000 0.907 271 V CB 1.609 33.423 31.823 -0.016 0.000 0.994 271 V HN -0.886 7.280 8.190 -0.039 0.000 0.442 272 R N 3.808 124.307 120.500 -0.003 0.000 2.490 272 R HA 0.338 nan 4.340 nan 0.000 0.280 272 R C -0.783 175.514 176.300 -0.006 0.000 1.077 272 R CA 0.164 56.261 56.100 -0.005 0.000 1.065 272 R CB 1.068 31.361 30.300 -0.012 0.000 1.003 272 R HN 0.430 8.696 8.270 -0.005 0.000 0.470 273 K N 3.311 123.708 120.400 -0.006 0.000 2.507 273 K HA 0.480 nan 4.320 nan 0.000 0.251 273 K C -2.528 174.071 176.600 -0.002 0.000 0.943 273 K CA -3.272 53.015 56.287 0.001 0.000 0.794 273 K CB 3.109 35.617 32.500 0.014 0.000 1.188 273 K HN 0.564 8.705 8.250 -0.010 0.104 0.428 274 P HA -0.016 nan 4.420 nan 0.000 0.268 274 P C 0.462 177.773 177.300 0.019 0.000 1.205 274 P CA 0.186 63.283 63.100 -0.005 0.000 0.771 274 P CB 0.444 32.141 31.700 -0.006 0.000 0.858 275 L N 2.756 123.993 121.223 0.024 0.000 2.191 275 L HA -0.313 nan 4.340 nan 0.000 0.212 275 L C 2.563 179.483 176.870 0.084 0.000 1.103 275 L CA 2.666 57.558 54.840 0.087 0.000 0.769 275 L CB -0.840 41.282 42.059 0.106 0.000 0.908 275 L HN 0.845 9.074 8.230 -0.002 0.000 0.438 276 G N -2.698 106.118 108.800 0.027 0.000 2.509 276 G HA2 -0.246 nan 3.960 nan 0.000 0.218 276 G HA3 -0.246 nan 3.960 nan 0.000 0.218 276 G C 0.128 175.011 174.900 -0.030 0.000 1.124 276 G CA 1.450 46.538 45.100 -0.019 0.000 0.776 276 G HN 0.097 8.292 8.290 0.020 0.108 0.547 277 E N -1.316 118.888 120.200 0.008 0.000 2.489 277 E HA 0.114 nan 4.350 nan 0.000 0.204 277 E C -0.818 175.817 176.600 0.058 0.000 1.006 277 E CA -1.489 54.920 56.400 0.015 0.000 0.936 277 E CB 0.642 30.350 29.700 0.014 0.000 1.002 277 E HN -0.278 7.918 8.360 0.023 0.178 0.488 278 L N 0.829 122.123 121.223 0.118 0.000 2.485 278 L HA -0.187 nan 4.340 nan 0.000 0.275 278 L C -1.534 175.532 176.870 0.327 0.000 1.207 278 L CA 0.730 55.704 54.840 0.224 0.000 0.855 278 L CB 0.628 42.882 42.059 0.325 0.000 1.114 278 L HN -0.844 7.264 8.230 0.107 0.186 0.485 279 S N 4.272 120.124 115.700 0.254 0.000 2.542 279 S HA 0.309 nan 4.470 nan 0.000 0.293 279 S C -0.908 173.808 174.600 0.192 0.000 1.089 279 S CA -1.941 56.408 58.200 0.249 0.000 0.961 279 S CB 2.714 65.990 63.200 0.127 0.000 1.062 279 S HN 0.071 8.798 8.310 0.172 -0.313 0.483 280 I N 3.718 124.412 120.570 0.207 0.000 2.752 280 I HA -0.442 nan 4.170 nan 0.000 0.289 280 I C 0.819 176.964 176.117 0.046 0.000 1.197 280 I CA 2.563 63.906 61.300 0.072 0.000 1.432 280 I CB -0.328 37.727 38.000 0.092 0.000 1.359 280 I HN 0.494 8.882 8.210 0.297 0.000 0.571 281 G N 6.640 115.447 108.800 0.012 0.000 2.313 281 G HA2 -0.352 nan 3.960 nan 0.000 0.215 281 G HA3 -0.352 nan 3.960 nan 0.000 0.215 281 G C -0.197 174.710 174.900 0.012 0.000 1.023 281 G CA -0.419 44.689 45.100 0.014 0.000 0.626 281 G HN 0.758 8.928 8.290 -0.015 0.111 0.503 282 D N 3.534 123.946 120.400 0.019 0.000 2.488 282 D HA -0.053 nan 4.640 nan 0.000 0.238 282 D C -0.964 175.347 176.300 0.018 0.000 1.138 282 D CA 1.167 55.178 54.000 0.019 0.000 0.873 282 D CB 0.496 41.317 40.800 0.034 0.000 1.183 282 D HN -0.286 8.031 8.370 0.030 0.071 0.458 283 R N 1.398 121.911 120.500 0.022 0.000 2.204 283 R HA 0.445 nan 4.340 nan 0.000 0.341 283 R C -0.810 175.564 176.300 0.123 0.000 1.035 283 R CA -0.613 55.522 56.100 0.059 0.000 0.887 283 R CB -0.017 30.308 30.300 0.041 0.000 1.114 283 R HN 0.147 8.420 8.270 0.005 0.000 0.473 284 V N 0.478 120.476 119.914 0.140 0.000 2.834 284 V HA 0.875 nan 4.120 nan 0.000 0.313 284 V C -1.384 174.826 176.094 0.193 0.000 1.060 284 V CA -3.309 59.092 62.300 0.168 0.000 0.989 284 V CB 2.114 33.967 31.823 0.050 0.000 1.041 284 V HN 0.684 8.927 8.190 0.090 0.000 0.459 285 L N 2.236 123.528 121.223 0.115 0.000 2.462 285 L HA 0.283 nan 4.340 nan 0.000 0.272 285 L C -1.450 175.318 176.870 -0.170 0.000 1.166 285 L CA 0.705 55.392 54.840 -0.255 0.000 0.880 285 L CB 0.083 42.015 42.059 -0.212 0.000 1.142 285 L HN 0.288 8.521 8.230 0.165 0.097 0.473 289 A N 1.797 124.653 122.820 0.060 0.000 1.978 289 A HA -0.209 nan 4.320 nan 0.000 0.220 289 A C -0.119 177.510 177.584 0.075 0.000 1.170 289 A CA 2.128 54.219 52.037 0.091 0.000 0.636 289 A CB -0.102 18.942 19.000 0.073 0.000 0.810 289 A HN 0.559 8.736 8.150 0.045 0.000 0.448 290 N N -2.388 116.338 118.700 0.042 0.000 2.295 290 N HA -0.055 nan 4.740 nan 0.000 0.221 290 N C 0.615 176.123 175.510 -0.003 0.000 1.129 290 N CA -1.317 51.753 53.050 0.033 0.000 0.836 290 N CB -0.830 37.673 38.487 0.026 0.000 1.040 290 N HN -0.649 7.732 8.380 0.031 0.017 0.494 291 G N -0.237 108.555 108.800 -0.014 0.000 2.160 291 G HA2 -0.526 nan 3.960 nan 0.000 0.251 291 G HA3 -0.526 nan 3.960 nan 0.000 0.251 291 G C -0.934 173.908 174.900 -0.096 0.000 1.008 291 G CA 0.512 45.570 45.100 -0.069 0.000 0.724 291 G HN -0.035 8.080 8.290 0.014 0.184 0.514 292 Q N -0.385 119.373 119.800 -0.070 0.000 2.230 292 Q HA 0.147 nan 4.340 nan 0.000 0.248 292 Q C -0.863 175.080 176.000 -0.095 0.000 0.915 292 Q CA -1.525 54.229 55.803 -0.082 0.000 0.900 292 Q CB 1.715 30.417 28.738 -0.060 0.000 1.229 292 Q HN -0.299 7.944 8.270 -0.045 0.000 0.439 293 A N 2.024 124.773 122.820 -0.119 0.000 2.425 293 A HA 0.353 nan 4.320 nan 0.000 0.249 293 A C -1.646 175.823 177.584 -0.191 0.000 1.084 293 A CA 0.567 52.499 52.037 -0.174 0.000 0.781 293 A CB 0.425 19.314 19.000 -0.185 0.000 1.019 293 A HN 0.203 8.287 8.150 -0.110 0.000 0.490 294 V N 2.038 121.784 119.914 -0.281 0.000 3.167 294 V HA 0.275 nan 4.120 nan 0.000 0.293 294 V C -2.575 173.302 176.094 -0.363 0.000 1.379 294 V CA -0.862 61.300 62.300 -0.229 0.000 1.019 294 V CB 4.295 36.066 31.823 -0.088 0.000 1.115 294 V HN -0.147 7.845 8.190 -0.331 0.000 0.442 295 Y N 4.586 124.880 120.300 -0.010 0.000 2.323 295 Y HA 0.673 nan 4.550 nan 0.000 0.331 295 Y C -1.401 174.493 175.900 -0.010 0.000 1.092 295 Y CA -1.147 56.946 58.100 -0.012 0.000 1.150 295 Y CB 1.883 40.335 38.460 -0.013 0.000 1.200 295 Y HN 0.299 8.627 8.280 0.080 0.000 0.472 296 S N -0.480 115.291 115.700 0.119 0.000 2.549 296 S HA 0.313 nan 4.470 nan 0.000 0.280 296 S C -2.042 172.588 174.600 0.051 0.000 1.109 296 S CA -2.188 56.049 58.200 0.062 0.000 0.905 296 S CB 2.398 65.612 63.200 0.023 0.000 1.081 296 S HN 0.471 8.858 8.310 0.129 0.000 0.477 297 E N 2.770 122.988 120.200 0.029 0.000 2.343 297 E HA 0.396 nan 4.350 nan 0.000 0.269 297 E C -0.910 175.677 176.600 -0.022 0.000 1.047 297 E CA -0.999 55.406 56.400 0.009 0.000 0.874 297 E CB 1.056 30.760 29.700 0.006 0.000 1.033 297 E HN 0.053 8.429 8.360 0.026 0.000 0.409 298 V N 1.879 121.764 119.914 -0.049 0.000 2.470 298 V HA 0.084 nan 4.120 nan 0.000 0.276 298 V C 0.908 176.935 176.094 -0.110 0.000 1.040 298 V CA 1.402 63.627 62.300 -0.125 0.000 1.008 298 V CB -1.091 30.611 31.823 -0.201 0.000 0.990 298 V HN 0.473 8.644 8.190 -0.031 0.000 0.477 299 I N 4.982 125.486 120.570 -0.110 0.000 3.265 299 I HA 0.327 nan 4.170 nan 0.000 0.282 299 I C -0.561 175.513 176.117 -0.073 0.000 1.207 299 I CA 1.852 63.112 61.300 -0.066 0.000 1.449 299 I CB 1.018 38.996 38.000 -0.036 0.000 1.121 299 I HN 0.844 8.982 8.210 -0.120 0.000 0.442 300 L N -7.170 113.961 121.223 -0.154 0.000 3.079 300 L HA 0.383 nan 4.340 nan 0.000 0.278 300 L C -2.541 174.163 176.870 -0.277 0.000 1.026 300 L CA -0.365 54.411 54.840 -0.107 0.000 0.963 300 L CB 1.493 43.559 42.059 0.010 0.000 1.526 300 L HN -0.644 7.456 8.230 -0.218 0.000 0.397 304 R N 2.101 122.646 120.500 0.074 0.000 3.190 304 R HA 0.149 nan 4.340 nan 0.000 0.244 304 R C -2.070 174.213 176.300 -0.027 0.000 1.788 304 R CA 0.358 56.450 56.100 -0.013 0.000 1.160 304 R CB 1.039 31.222 30.300 -0.195 0.000 1.494 304 R HN 0.317 8.620 8.270 0.056 0.000 0.499 305 N N 5.301 124.004 118.700 0.006 0.000 2.609 305 N HA 0.259 nan 4.740 nan 0.000 0.268 305 N C -0.665 174.856 175.510 0.017 0.000 1.106 305 N CA -0.580 52.473 53.050 0.004 0.000 0.823 305 N CB 1.089 39.585 38.487 0.015 0.000 1.263 305 N HN 0.346 8.747 8.380 0.035 0.000 0.533 306 L N 3.349 124.570 121.223 -0.002 0.000 2.622 306 L HA -0.136 nan 4.340 nan 0.000 0.233 306 L C 0.544 177.426 176.870 0.021 0.000 1.156 306 L CA 1.735 56.581 54.840 0.009 0.000 0.866 306 L CB -0.614 41.437 42.059 -0.014 0.000 0.980 306 L HN 0.648 8.865 8.230 -0.022 0.000 0.448 307 E N -4.193 116.019 120.200 0.021 0.000 2.399 307 E HA 0.086 nan 4.350 nan 0.000 0.205 307 E C 0.182 176.801 176.600 0.032 0.000 0.906 307 E CA -0.322 56.091 56.400 0.023 0.000 0.998 307 E CB 0.511 30.218 29.700 0.011 0.000 1.002 307 E HN -0.391 8.180 8.360 0.016 -0.201 0.501 311 N N 0.643 119.114 118.700 -0.383 0.000 2.472 311 N HA 0.594 nan 4.740 nan 0.000 0.277 311 N C -0.771 174.485 175.510 -0.423 0.000 1.081 311 N CA 0.090 52.998 53.050 -0.238 0.000 0.973 311 N CB 0.806 39.211 38.487 -0.137 0.000 1.105 311 N HN 0.123 8.288 8.380 -0.358 0.000 0.470 312 F N 2.081 122.036 119.950 0.008 0.000 2.563 312 F HA 0.276 nan 4.527 nan 0.000 0.316 312 F C -1.094 174.716 175.800 0.016 0.000 1.076 312 F CA -0.915 57.090 58.000 0.008 0.000 0.921 312 F CB 4.441 43.449 39.000 0.013 0.000 1.209 312 F HN 0.790 9.210 8.300 0.200 0.000 0.462 313 V N 1.484 121.529 119.914 0.219 0.000 2.567 313 V HA 0.211 nan 4.120 nan 0.000 0.289 313 V C -1.107 175.063 176.094 0.127 0.000 1.049 313 V CA -0.808 61.577 62.300 0.141 0.000 0.969 313 V CB 0.489 32.379 31.823 0.111 0.000 0.995 313 V HN 1.074 9.300 8.190 0.238 0.107 0.471 314 Q N 4.280 124.135 119.800 0.091 0.000 2.327 314 Q HA 0.663 nan 4.340 nan 0.000 0.270 314 Q C -1.182 174.803 176.000 -0.026 0.000 1.022 314 Q CA -1.524 54.277 55.803 -0.003 0.000 0.773 314 Q CB 2.312 31.046 28.738 -0.008 0.000 1.251 314 Q HN 0.093 8.330 8.270 0.111 0.100 0.457 315 L N 4.932 126.104 121.223 -0.085 0.000 2.272 315 L HA 0.530 nan 4.340 nan 0.000 0.289 315 L C -1.217 175.569 176.870 -0.140 0.000 1.032 315 L CA -0.910 53.916 54.840 -0.023 0.000 0.810 315 L CB 0.746 42.818 42.059 0.022 0.000 1.205 315 L HN 0.878 9.055 8.230 -0.088 0.000 0.422 316 H N 4.602 123.689 119.070 0.030 0.000 2.467 316 H HA 0.616 nan 4.556 nan 0.000 0.326 316 H C -0.584 174.756 175.328 0.020 0.000 1.094 316 H CA -1.064 54.996 56.048 0.021 0.000 1.253 316 H CB 2.136 31.909 29.762 0.018 0.000 1.439 316 H HN 0.699 9.145 8.280 0.277 0.000 0.479 317 T N 0.530 115.147 114.554 0.104 0.000 2.944 317 T HA 0.406 nan 4.350 nan 0.000 0.284 317 T C 1.788 176.526 174.700 0.063 0.000 1.010 317 T CA -2.512 59.628 62.100 0.067 0.000 1.025 317 T CB 1.674 70.561 68.868 0.033 0.000 1.079 317 T HN 0.522 8.809 8.240 0.077 0.000 0.516 318 D N 3.685 124.112 120.400 0.045 0.000 2.263 318 D HA -0.216 nan 4.640 nan 0.000 0.208 318 D C 1.279 177.595 176.300 0.027 0.000 0.971 318 D CA 2.245 56.266 54.000 0.035 0.000 0.867 318 D CB -0.547 40.269 40.800 0.028 0.000 0.929 318 D HN 0.210 8.605 8.370 0.042 0.000 0.492 319 G N -2.789 106.025 108.800 0.022 0.000 2.813 319 G HA2 -0.083 nan 3.960 nan 0.000 0.209 319 G HA3 -0.083 nan 3.960 nan 0.000 0.209 319 G C 0.274 175.184 174.900 0.017 0.000 1.150 319 G CA -0.153 44.955 45.100 0.013 0.000 0.785 319 G HN -0.195 8.286 8.290 0.022 -0.178 0.535 320 G N -0.513 108.305 108.800 0.031 0.000 2.184 320 G HA2 -0.331 nan 3.960 nan 0.000 0.206 320 G HA3 -0.331 nan 3.960 nan 0.000 0.206 320 G C -0.583 174.336 174.900 0.031 0.000 0.995 320 G CA -0.422 44.701 45.100 0.039 0.000 0.651 320 G HN -0.359 7.778 8.290 0.040 0.178 0.511 321 A N 0.240 123.068 122.820 0.013 0.000 2.371 321 A HA 0.175 nan 4.320 nan 0.000 0.257 321 A C -1.817 175.743 177.584 -0.039 0.000 1.089 321 A CA 0.220 52.248 52.037 -0.014 0.000 0.794 321 A CB 1.585 20.572 19.000 -0.021 0.000 1.029 321 A HN -0.474 7.685 8.150 0.015 0.000 0.488 322 V N 1.111 120.973 119.914 -0.087 0.000 2.569 322 V HA 0.452 nan 4.120 nan 0.000 0.301 322 V C -1.283 174.723 176.094 -0.147 0.000 1.044 322 V CA -0.747 61.433 62.300 -0.200 0.000 0.874 322 V CB 1.761 33.422 31.823 -0.271 0.000 1.002 322 V HN 0.227 8.375 8.190 -0.070 0.000 0.424 323 L N 8.914 130.060 121.223 -0.127 0.000 2.287 323 L HA 0.484 nan 4.340 nan 0.000 0.287 323 L C -1.426 175.422 176.870 -0.038 0.000 1.022 323 L CA -1.146 53.664 54.840 -0.051 0.000 0.814 323 L CB 3.262 45.323 42.059 0.003 0.000 1.217 323 L HN 0.665 8.804 8.230 -0.152 0.000 0.420 324 T N 8.791 123.330 114.554 -0.026 0.000 2.753 324 T HA 0.506 nan 4.350 nan 0.000 0.297 324 T C -1.539 173.204 174.700 0.072 0.000 0.981 324 T CA -0.209 61.870 62.100 -0.037 0.000 0.956 324 T CB -0.319 68.429 68.868 -0.199 0.000 0.936 324 T HN 0.308 8.531 8.240 -0.027 0.000 0.463 325 V N 1.334 121.357 119.914 0.182 0.000 3.007 325 V HA 0.842 nan 4.120 nan 0.000 0.311 325 V C -0.660 175.608 176.094 0.290 0.000 1.120 325 V CA -2.761 59.642 62.300 0.172 0.000 0.980 325 V CB 3.355 35.140 31.823 -0.064 0.000 1.033 325 V HN 0.585 8.880 8.190 0.175 0.000 0.429 326 T N -1.092 113.567 114.554 0.176 0.000 2.900 326 T HA 0.339 nan 4.350 nan 0.000 0.307 326 T C -0.427 174.287 174.700 0.023 0.000 1.065 326 T CA -0.859 61.224 62.100 -0.028 0.000 1.105 326 T CB -1.028 67.754 68.868 -0.143 0.000 0.979 326 T HN 0.291 8.599 8.240 0.113 0.000 0.544 327 P HA -0.243 nan 4.420 nan 0.000 0.216 327 P C 0.196 177.518 177.300 0.036 0.000 1.154 327 P CA 2.807 65.909 63.100 0.003 0.000 0.865 327 P CB -0.255 31.410 31.700 -0.058 0.000 0.789 328 A N -6.214 116.588 122.820 -0.030 0.000 2.327 328 A HA 0.079 nan 4.320 nan 0.000 0.228 328 A C -0.857 176.853 177.584 0.211 0.000 1.275 328 A CA -0.869 51.145 52.037 -0.038 0.000 0.875 328 A CB -0.756 18.104 19.000 -0.233 0.000 0.925 328 A HN -0.112 7.991 8.150 -0.079 0.000 0.493 329 H N -0.454 118.674 119.070 0.097 0.000 2.548 329 H HA 0.023 nan 4.556 nan 0.000 0.331 329 H C -1.086 174.314 175.328 0.119 0.000 1.093 329 H CA -0.535 55.517 56.048 0.007 0.000 1.367 329 H CB 1.551 31.224 29.762 -0.149 0.000 1.455 329 H HN -0.560 7.777 8.280 0.227 0.079 0.519 330 L N 5.434 126.789 121.223 0.220 0.000 2.380 330 L HA 0.253 nan 4.340 nan 0.000 0.273 330 L C -1.335 175.775 176.870 0.399 0.000 1.138 330 L CA 0.738 55.689 54.840 0.185 0.000 0.832 330 L CB 0.498 42.603 42.059 0.078 0.000 1.124 330 L HN 0.120 8.328 8.230 -0.037 0.000 0.454 331 V N 3.556 123.655 119.914 0.309 0.000 2.789 331 V HA 0.394 nan 4.120 nan 0.000 0.311 331 V C -1.042 175.128 176.094 0.127 0.000 1.073 331 V CA -1.611 60.840 62.300 0.250 0.000 0.921 331 V CB 3.903 35.822 31.823 0.159 0.000 1.009 331 V HN 0.980 9.195 8.190 0.218 0.106 0.426 332 S N 5.153 120.843 115.700 -0.018 0.000 2.531 332 S HA 0.371 nan 4.470 nan 0.000 0.279 332 S C -1.021 173.515 174.600 -0.108 0.000 1.305 332 S CA 1.191 59.213 58.200 -0.297 0.000 1.058 332 S CB 0.452 63.472 63.200 -0.300 0.000 0.899 332 S HN -0.003 8.345 8.310 0.064 0.000 0.493 333 V N 4.263 124.115 119.914 -0.105 0.000 2.531 333 V HA 0.429 nan 4.120 nan 0.000 0.301 333 V C -1.697 174.441 176.094 0.074 0.000 1.034 333 V CA -1.085 61.219 62.300 0.007 0.000 0.865 333 V CB 2.943 34.766 31.823 0.000 0.000 0.995 333 V HN 1.025 8.986 8.190 -0.205 0.106 0.424 334 W N 7.226 128.476 121.300 -0.083 0.000 2.390 334 W HA 0.503 nan 4.660 nan 0.000 0.312 334 W C -2.034 174.458 176.519 -0.046 0.000 1.123 334 W CA -1.551 55.751 57.345 -0.071 0.000 1.202 334 W CB 2.666 32.090 29.460 -0.061 0.000 1.251 334 W HN 0.824 9.022 8.180 0.236 0.123 0.511 335 Q N 7.098 126.450 119.800 -0.747 0.000 2.465 335 Q HA 0.305 nan 4.340 nan 0.000 0.237 335 Q C -1.134 174.286 176.000 -0.967 0.000 1.051 335 Q CA -2.638 52.798 55.803 -0.611 0.000 0.874 335 Q CB -0.113 28.364 28.738 -0.435 0.000 1.207 335 Q HN 0.491 8.182 8.270 -0.966 0.000 0.508 336 P HA -0.215 nan 4.420 nan 0.000 0.216 336 P C 0.131 177.308 177.300 -0.205 0.000 1.150 336 P CA 2.519 65.449 63.100 -0.284 0.000 0.843 336 P CB -0.148 31.561 31.700 0.015 0.000 0.787 337 E N -0.638 119.446 120.200 -0.194 0.000 2.047 337 E HA -0.227 nan 4.350 nan 0.000 0.191 337 E C 0.568 177.076 176.600 -0.153 0.000 0.987 337 E CA 2.376 58.699 56.400 -0.128 0.000 0.799 337 E CB -0.785 28.856 29.700 -0.099 0.000 0.752 337 E HN 0.399 8.638 8.360 -0.202 0.000 0.449 338 S N -1.022 114.539 115.700 -0.231 0.000 2.575 338 S HA -0.111 nan 4.470 nan 0.000 0.215 338 S C 0.225 174.659 174.600 -0.276 0.000 0.966 338 S CA -0.078 57.998 58.200 -0.207 0.000 0.911 338 S CB 0.060 63.149 63.200 -0.185 0.000 0.780 338 S HN -0.606 7.533 8.310 -0.286 0.000 0.514 339 Q N -0.878 118.655 119.800 -0.444 0.000 2.453 339 Q HA -0.299 nan 4.340 nan 0.000 0.294 339 Q C -1.402 174.225 176.000 -0.622 0.000 1.295 339 Q CA 1.510 56.999 55.803 -0.524 0.000 0.853 339 Q CB -1.797 26.937 28.738 -0.007 0.000 1.193 339 Q HN -0.359 7.457 8.270 -0.468 0.173 0.461 340 K N -1.615 118.281 120.400 -0.840 0.000 2.244 340 K HA 0.298 nan 4.320 nan 0.000 0.260 340 K C -2.075 174.309 176.600 -0.360 0.000 0.951 340 K CA -2.306 53.726 56.287 -0.425 0.000 0.826 340 K CB 2.121 34.465 32.500 -0.260 0.000 1.108 340 K HN -0.597 7.046 8.250 -1.006 0.003 0.433 341 L N 4.374 125.609 121.223 0.019 0.000 2.272 341 L HA 0.503 nan 4.340 nan 0.000 0.289 341 L C -0.746 176.093 176.870 -0.052 0.000 1.032 341 L CA -0.675 54.244 54.840 0.131 0.000 0.810 341 L CB 1.422 43.610 42.059 0.215 0.000 1.205 341 L HN 0.148 8.419 8.230 0.068 0.000 0.422 342 T N 3.581 118.058 114.554 -0.128 0.000 2.887 342 T HA 0.400 nan 4.350 nan 0.000 0.292 342 T C -2.123 172.425 174.700 -0.254 0.000 1.087 342 T CA -1.812 60.220 62.100 -0.114 0.000 1.009 342 T CB 3.244 72.089 68.868 -0.039 0.000 1.203 342 T HN 0.687 8.861 8.240 -0.110 0.000 0.518 343 F N -0.191 119.749 119.950 -0.017 0.000 2.469 343 F HA 0.864 nan 4.527 nan 0.000 0.332 343 F C -0.808 174.935 175.800 -0.095 0.000 1.103 343 F CA -0.897 57.077 58.000 -0.043 0.000 0.979 343 F CB 2.259 41.219 39.000 -0.066 0.000 1.137 343 F HN 0.130 8.569 8.300 0.232 0.000 0.463 344 V N 1.945 121.904 119.914 0.075 0.000 2.925 344 V HA 0.299 nan 4.120 nan 0.000 0.311 344 V C -1.199 174.893 176.094 -0.004 0.000 1.104 344 V CA -1.533 60.772 62.300 0.008 0.000 0.954 344 V CB 4.016 35.874 31.823 0.059 0.000 1.022 344 V HN 0.713 8.970 8.190 0.112 0.000 0.427 345 F N 2.690 122.718 119.950 0.131 0.000 2.518 345 F HA 0.043 nan 4.527 nan 0.000 0.359 345 F C 0.895 176.753 175.800 0.096 0.000 1.118 345 F CA 0.166 58.232 58.000 0.111 0.000 1.287 345 F CB 0.385 39.430 39.000 0.075 0.000 1.132 345 F HN 0.296 8.675 8.300 0.132 0.000 0.587 346 A N 5.976 128.974 122.820 0.297 0.000 1.903 346 A HA -0.445 nan 4.320 nan 0.000 0.219 346 A C 1.986 179.662 177.584 0.155 0.000 1.191 346 A CA 3.478 55.628 52.037 0.189 0.000 0.638 346 A CB -0.475 18.622 19.000 0.162 0.000 0.823 346 A HN 0.860 9.223 8.150 0.355 0.000 0.451 347 D N -2.731 117.759 120.400 0.151 0.000 2.350 347 D HA -0.170 nan 4.640 nan 0.000 0.216 347 D C 1.232 177.594 176.300 0.102 0.000 0.968 347 D CA 2.079 56.138 54.000 0.099 0.000 0.894 347 D CB -0.573 40.257 40.800 0.050 0.000 0.909 347 D HN -0.292 8.179 8.370 0.178 0.006 0.520 348 R N -2.528 118.059 120.500 0.145 0.000 2.334 348 R HA 0.042 nan 4.340 nan 0.000 0.216 348 R C 0.084 176.446 176.300 0.102 0.000 0.905 348 R CA -0.138 56.038 56.100 0.126 0.000 1.064 348 R CB 0.543 30.946 30.300 0.170 0.000 1.046 348 R HN -0.495 7.718 8.270 0.198 0.176 0.508 349 I N 0.690 121.321 120.570 0.103 0.000 2.519 349 I HA -0.115 nan 4.170 nan 0.000 0.287 349 I C -0.493 175.667 176.117 0.072 0.000 1.047 349 I CA 0.482 61.832 61.300 0.084 0.000 1.381 349 I CB 0.817 38.869 38.000 0.088 0.000 1.417 349 I HN -0.513 7.592 8.210 0.116 0.175 0.540 350 E N 6.605 126.841 120.200 0.060 0.000 2.410 350 E HA 0.363 nan 4.350 nan 0.000 0.269 350 E C -1.585 175.046 176.600 0.051 0.000 0.937 350 E CA -2.586 53.846 56.400 0.054 0.000 0.793 350 E CB 2.409 32.136 29.700 0.043 0.000 1.314 350 E HN 0.354 9.054 8.360 0.056 -0.306 0.447 351 E N 0.453 120.682 120.200 0.047 0.000 2.436 351 E HA -0.372 nan 4.350 nan 0.000 0.262 351 E C 0.146 176.768 176.600 0.037 0.000 1.063 351 E CA 2.194 58.620 56.400 0.044 0.000 0.944 351 E CB 0.203 29.924 29.700 0.035 0.000 0.950 351 E HN 0.191 8.578 8.360 0.045 0.000 0.444 352 K N -1.384 119.039 120.400 0.038 0.000 3.471 352 K HA -0.519 nan 4.320 nan 0.000 0.289 352 K C -0.153 176.469 176.600 0.036 0.000 0.879 352 K CA 2.004 58.311 56.287 0.033 0.000 1.257 352 K CB -0.536 31.979 32.500 0.024 0.000 1.334 352 K HN 0.607 8.882 8.250 0.042 0.000 0.491 353 N N 0.077 118.800 118.700 0.039 0.000 2.340 353 N HA -0.093 nan 4.740 nan 0.000 0.236 353 N C -1.735 173.810 175.510 0.058 0.000 1.296 353 N CA 1.410 54.484 53.050 0.041 0.000 0.896 353 N CB 0.920 39.433 38.487 0.043 0.000 1.127 353 N HN -0.653 7.650 8.380 0.041 0.102 0.442 354 Q N -2.246 117.600 119.800 0.076 0.000 2.353 354 Q HA 0.822 nan 4.340 nan 0.000 0.268 354 Q C -1.157 174.912 176.000 0.116 0.000 1.045 354 Q CA -0.880 54.990 55.803 0.112 0.000 0.811 354 Q CB 3.524 32.371 28.738 0.183 0.000 1.305 354 Q HN 0.149 8.459 8.270 0.066 0.000 0.447 355 V N -2.671 117.291 119.914 0.081 0.000 3.046 355 V HA 0.776 nan 4.120 nan 0.000 0.316 355 V C -2.155 173.947 176.094 0.013 0.000 1.104 355 V CA -3.084 59.246 62.300 0.050 0.000 1.006 355 V CB 3.128 34.972 31.823 0.035 0.000 1.058 355 V HN 0.797 9.028 8.190 0.068 0.000 0.440 356 L N 0.773 121.982 121.223 -0.024 0.000 2.276 356 L HA 0.621 nan 4.340 nan 0.000 0.286 356 L C -0.799 176.035 176.870 -0.060 0.000 1.061 356 L CA -0.932 53.862 54.840 -0.076 0.000 0.807 356 L CB -0.942 41.049 42.059 -0.113 0.000 1.177 356 L HN 0.271 8.490 8.230 -0.018 0.000 0.429 357 V N 4.113 123.986 119.914 -0.067 0.000 2.656 357 V HA 0.499 nan 4.120 nan 0.000 0.307 357 V C -1.289 174.766 176.094 -0.065 0.000 1.051 357 V CA -1.859 60.409 62.300 -0.054 0.000 0.893 357 V CB 3.127 34.928 31.823 -0.036 0.000 0.999 357 V HN 1.049 9.074 8.190 -0.083 0.115 0.426 358 R N 5.757 126.221 120.500 -0.061 0.000 2.449 358 R HA -0.057 nan 4.340 nan 0.000 0.296 358 R C -0.919 175.353 176.300 -0.047 0.000 1.047 358 R CA 0.455 56.519 56.100 -0.060 0.000 1.018 358 R CB 0.898 31.165 30.300 -0.055 0.000 0.962 358 R HN 0.483 8.609 8.270 -0.056 0.110 0.428 359 D N 6.461 126.832 120.400 -0.048 0.000 2.308 359 D HA 0.078 nan 4.640 nan 0.000 0.251 359 D C 1.055 177.339 176.300 -0.026 0.000 1.127 359 D CA -0.194 53.783 54.000 -0.037 0.000 0.876 359 D CB 2.050 42.824 40.800 -0.042 0.000 1.176 359 D HN 0.180 8.515 8.370 -0.058 0.000 0.446 360 V N 5.587 125.490 119.914 -0.019 0.000 2.261 360 V HA -0.368 nan 4.120 nan 0.000 0.246 360 V C 1.452 177.541 176.094 -0.009 0.000 1.047 360 V CA 3.890 66.183 62.300 -0.011 0.000 1.015 360 V CB -0.152 31.665 31.823 -0.009 0.000 0.642 360 V HN 0.480 8.658 8.190 -0.019 0.000 0.446 361 E N -2.393 117.800 120.200 -0.011 0.000 2.038 361 E HA -0.271 nan 4.350 nan 0.000 0.195 361 E C 1.789 178.383 176.600 -0.010 0.000 1.000 361 E CA 2.545 58.940 56.400 -0.009 0.000 0.803 361 E CB 0.051 29.745 29.700 -0.010 0.000 0.750 361 E HN 0.066 8.419 8.360 -0.013 0.000 0.448 362 T N -7.148 107.396 114.554 -0.016 0.000 3.035 362 T HA 0.107 nan 4.350 nan 0.000 0.259 362 T C 1.522 176.212 174.700 -0.016 0.000 1.078 362 T CA -0.004 62.085 62.100 -0.017 0.000 1.132 362 T CB 0.912 69.764 68.868 -0.027 0.000 0.900 362 T HN -0.263 8.297 8.240 -0.020 -0.332 0.480 363 G N 3.386 112.175 108.800 -0.019 0.000 2.179 363 G HA2 -0.324 nan 3.960 nan 0.000 0.260 363 G HA3 -0.324 nan 3.960 nan 0.000 0.260 363 G C -0.511 174.362 174.900 -0.045 0.000 0.977 363 G CA 0.180 45.269 45.100 -0.017 0.000 0.641 363 G HN 0.145 8.325 8.290 -0.021 0.098 0.533 364 E N 0.291 120.458 120.200 -0.055 0.000 2.349 364 E HA 0.027 nan 4.350 nan 0.000 0.265 364 E C -0.666 175.876 176.600 -0.096 0.000 1.064 364 E CA -1.010 55.343 56.400 -0.079 0.000 0.886 364 E CB 1.214 30.867 29.700 -0.079 0.000 1.036 364 E HN -0.570 7.697 8.360 -0.047 0.065 0.413 365 L N 2.204 123.355 121.223 -0.120 0.000 2.295 365 L HA 0.170 nan 4.340 nan 0.000 0.288 365 L C -0.132 176.632 176.870 -0.177 0.000 1.079 365 L CA 0.141 54.900 54.840 -0.135 0.000 0.830 365 L CB -0.184 41.791 42.059 -0.140 0.000 1.200 365 L HN 0.285 8.441 8.230 -0.123 0.000 0.438 366 R N 4.282 124.687 120.500 -0.158 0.000 2.670 366 R HA 0.580 nan 4.340 nan 0.000 0.289 366 R C -2.091 174.105 176.300 -0.173 0.000 0.965 366 R CA -3.648 52.338 56.100 -0.189 0.000 0.899 366 R CB 2.053 32.274 30.300 -0.132 0.000 1.173 366 R HN 0.671 8.868 8.270 -0.122 0.000 0.456 367 P HA 0.097 nan 4.420 nan 0.000 0.271 367 P C -1.333 175.950 177.300 -0.030 0.000 1.216 367 P CA -0.053 62.975 63.100 -0.121 0.000 0.776 367 P CB 0.388 32.002 31.700 -0.143 0.000 0.881 368 Q N 0.714 120.519 119.800 0.010 0.000 2.379 368 Q HA 0.465 nan 4.340 nan 0.000 0.278 368 Q C -1.172 174.855 176.000 0.046 0.000 1.068 368 Q CA -1.290 54.526 55.803 0.022 0.000 0.816 368 Q CB 5.336 34.079 28.738 0.008 0.000 1.387 368 Q HN 0.553 8.834 8.270 0.019 0.000 0.413 369 R N 1.116 121.645 120.500 0.047 0.000 2.543 369 R HA 0.237 nan 4.340 nan 0.000 0.277 369 R C -0.373 175.959 176.300 0.054 0.000 1.074 369 R CA 0.715 56.847 56.100 0.052 0.000 1.076 369 R CB 0.708 31.035 30.300 0.045 0.000 0.993 369 R HN 0.539 9.160 8.270 0.040 -0.327 0.459 370 V N 4.057 124.006 119.914 0.059 0.000 2.405 370 V HA 0.148 nan 4.120 nan 0.000 0.264 370 V C 0.563 176.697 176.094 0.067 0.000 1.048 370 V CA 1.336 63.678 62.300 0.070 0.000 0.966 370 V CB -0.850 31.015 31.823 0.071 0.000 1.015 370 V HN 0.259 8.484 8.190 0.058 0.000 0.477 371 V N 2.799 122.758 119.914 0.075 0.000 3.506 371 V HA 0.293 nan 4.120 nan 0.000 0.263 371 V C -0.504 175.611 176.094 0.035 0.000 1.203 371 V CA 0.291 62.621 62.300 0.050 0.000 1.133 371 V CB 0.216 32.062 31.823 0.039 0.000 0.802 371 V HN 0.715 8.864 8.190 0.095 0.098 0.459 372 K N -1.627 118.818 120.400 0.075 0.000 2.583 372 K HA 0.229 nan 4.320 nan 0.000 0.260 372 K C -2.824 173.885 176.600 0.183 0.000 0.931 372 K CA 0.174 56.485 56.287 0.039 0.000 0.849 372 K CB 3.957 36.353 32.500 -0.174 0.000 1.347 372 K HN -0.753 7.532 8.250 0.129 0.043 0.425 373 V N 5.059 125.052 119.914 0.131 0.000 2.350 373 V HA 0.651 nan 4.120 nan 0.000 0.285 373 V C -0.698 175.481 176.094 0.142 0.000 1.014 373 V CA -1.015 61.380 62.300 0.158 0.000 0.831 373 V CB 0.694 32.578 31.823 0.101 0.000 1.000 373 V HN 0.605 8.838 8.190 0.072 0.000 0.433 374 G N 6.024 114.946 108.800 0.203 0.000 2.971 374 G HA2 0.643 nan 3.960 nan 0.000 0.235 374 G HA3 0.643 nan 3.960 nan 0.000 0.235 374 G C -2.143 172.836 174.900 0.131 0.000 1.351 374 G CA -1.688 43.510 45.100 0.163 0.000 1.039 374 G HN 0.866 9.205 8.290 0.260 0.107 0.563 375 S N -1.917 113.855 115.700 0.119 0.000 2.588 375 S HA 0.687 nan 4.470 nan 0.000 0.269 375 S C -1.774 172.894 174.600 0.114 0.000 1.157 375 S CA -0.519 57.748 58.200 0.111 0.000 0.824 375 S CB 1.971 65.219 63.200 0.081 0.000 1.126 375 S HN -0.104 8.277 8.310 0.119 0.000 0.464 376 V N 1.471 121.467 119.914 0.138 0.000 3.174 376 V HA 0.265 nan 4.120 nan 0.000 0.280 376 V C -3.015 173.196 176.094 0.194 0.000 1.554 376 V CA -0.211 62.172 62.300 0.139 0.000 1.016 376 V CB 4.456 36.351 31.823 0.120 0.000 1.197 376 V HN 0.539 8.825 8.190 0.160 0.000 0.453 377 R N 5.095 125.687 120.500 0.153 0.000 2.393 377 R HA 0.876 nan 4.340 nan 0.000 0.315 377 R C -1.475 174.929 176.300 0.173 0.000 0.952 377 R CA -0.778 55.418 56.100 0.161 0.000 0.842 377 R CB 1.596 31.942 30.300 0.077 0.000 1.163 377 R HN 0.399 8.737 8.270 0.113 0.000 0.450 378 S N 6.624 122.485 115.700 0.269 0.000 2.732 378 S HA 0.583 nan 4.470 nan 0.000 0.293 378 S C -2.162 172.565 174.600 0.211 0.000 1.159 378 S CA -1.110 57.207 58.200 0.195 0.000 0.847 378 S CB 3.091 66.367 63.200 0.126 0.000 1.169 378 S HN 0.433 8.993 8.310 0.417 0.000 0.501 379 K N -1.211 119.268 120.400 0.132 0.000 2.159 379 K HA 0.322 nan 4.320 nan 0.000 0.266 379 K C -0.290 176.382 176.600 0.120 0.000 0.975 379 K CA -0.963 55.392 56.287 0.113 0.000 0.865 379 K CB 0.294 32.832 32.500 0.063 0.000 1.087 379 K HN 0.160 8.465 8.250 0.092 0.000 0.446 380 G N -0.154 108.726 108.800 0.134 0.000 2.911 380 G HA2 -0.261 nan 3.960 nan 0.000 0.686 380 G HA3 -0.261 nan 3.960 nan 0.000 0.686 380 G C -1.682 173.353 174.900 0.225 0.000 1.136 380 G CA -0.646 44.529 45.100 0.126 0.000 0.764 380 G HN 0.023 8.241 8.290 0.125 0.147 0.626 381 V N -2.916 117.108 119.914 0.183 0.000 2.686 381 V HA 0.675 nan 4.120 nan 0.000 0.306 381 V C -1.794 174.411 176.094 0.185 0.000 1.065 381 V CA -1.984 60.460 62.300 0.240 0.000 0.894 381 V CB 2.899 34.818 31.823 0.161 0.000 1.004 381 V HN 0.256 8.402 8.190 0.117 0.114 0.424 382 V N 3.868 123.934 119.914 0.253 0.000 2.623 382 V HA 0.722 nan 4.120 nan 0.000 0.304 382 V C -2.032 174.315 176.094 0.423 0.000 1.054 382 V CA -0.964 61.511 62.300 0.292 0.000 0.882 382 V CB 3.670 35.655 31.823 0.270 0.000 1.002 382 V HN 0.837 9.213 8.190 0.312 0.000 0.424 383 A N 5.958 129.030 122.820 0.421 0.000 2.763 383 A HA 0.729 nan 4.320 nan 0.000 0.325 383 A C -3.171 174.627 177.584 0.356 0.000 1.209 383 A CA -2.787 49.483 52.037 0.389 0.000 0.764 383 A CB 1.003 20.123 19.000 0.199 0.000 1.120 383 A HN 0.972 9.376 8.150 0.424 0.000 0.463 384 P HA 0.502 nan 4.420 nan 0.000 0.284 384 P C -1.775 175.518 177.300 -0.012 0.000 1.253 384 P CA -0.981 62.079 63.100 -0.067 0.000 0.800 384 P CB 0.910 32.532 31.700 -0.129 0.000 0.961 385 L N 4.191 125.338 121.223 -0.126 0.000 2.305 385 L HA 0.406 nan 4.340 nan 0.000 0.284 385 L C -1.444 175.381 176.870 -0.074 0.000 1.013 385 L CA -1.359 53.455 54.840 -0.042 0.000 0.819 385 L CB 2.688 44.733 42.059 -0.023 0.000 1.227 385 L HN 0.693 8.752 8.230 -0.284 0.000 0.417 386 T N 1.472 116.010 114.554 -0.027 0.000 2.936 386 T HA 0.507 nan 4.350 nan 0.000 0.282 386 T C 0.419 175.112 174.700 -0.012 0.000 1.003 386 T CA -1.883 60.201 62.100 -0.027 0.000 1.005 386 T CB 1.643 70.507 68.868 -0.006 0.000 1.097 386 T HN -0.140 8.106 8.240 0.009 0.000 0.532 387 R N -0.215 120.281 120.500 -0.008 0.000 2.096 387 R HA -0.228 nan 4.340 nan 0.000 0.235 387 R C 1.696 177.998 176.300 0.003 0.000 1.127 387 R CA 2.657 58.755 56.100 -0.002 0.000 0.968 387 R CB 0.293 30.595 30.300 0.002 0.000 0.861 387 R HN 0.179 8.445 8.270 -0.008 0.000 0.440 388 E N -4.052 116.153 120.200 0.008 0.000 2.150 388 E HA -0.101 nan 4.350 nan 0.000 0.193 388 E C 1.228 177.839 176.600 0.018 0.000 0.985 388 E CA 0.671 57.079 56.400 0.014 0.000 0.814 388 E CB 0.390 30.099 29.700 0.015 0.000 0.752 388 E HN -0.469 7.884 8.360 0.008 0.012 0.466 389 G N -0.597 108.216 108.800 0.021 0.000 2.176 389 G HA2 -0.342 nan 3.960 nan 0.000 0.232 389 G HA3 -0.342 nan 3.960 nan 0.000 0.232 389 G C -1.341 173.597 174.900 0.062 0.000 0.986 389 G CA 0.606 45.720 45.100 0.023 0.000 0.643 389 G HN -0.203 7.976 8.290 0.019 0.123 0.522 390 T N -3.829 110.775 114.554 0.083 0.000 2.907 390 T HA 1.024 nan 4.350 nan 0.000 0.290 390 T C -2.634 172.125 174.700 0.099 0.000 1.066 390 T CA -2.491 59.691 62.100 0.137 0.000 1.012 390 T CB 3.564 72.526 68.868 0.157 0.000 1.184 390 T HN -0.719 7.496 8.240 0.058 0.060 0.522 391 I N -1.061 119.576 120.570 0.110 0.000 2.787 391 I HA 0.543 nan 4.170 nan 0.000 0.294 391 I C -2.507 173.598 176.117 -0.019 0.000 1.365 391 I CA -0.704 60.611 61.300 0.025 0.000 1.029 391 I CB 3.920 41.928 38.000 0.013 0.000 1.313 391 I HN 0.567 8.877 8.210 0.167 0.000 0.431 392 V N 7.672 127.540 119.914 -0.078 0.000 2.348 392 V HA 0.388 nan 4.120 nan 0.000 0.270 392 V C -0.794 175.204 176.094 -0.161 0.000 1.037 392 V CA -0.751 61.491 62.300 -0.096 0.000 0.872 392 V CB -0.565 31.202 31.823 -0.093 0.000 1.002 392 V HN 0.278 8.419 8.190 -0.081 0.000 0.464 393 V N 8.346 128.128 119.914 -0.220 0.000 2.417 393 V HA 0.233 nan 4.120 nan 0.000 0.291 393 V C 0.010 175.998 176.094 -0.178 0.000 1.024 393 V CA -1.585 60.526 62.300 -0.315 0.000 0.861 393 V CB 1.459 32.847 31.823 -0.725 0.000 0.985 393 V HN 0.637 8.728 8.190 -0.165 0.000 0.436 394 N N 8.865 127.481 118.700 -0.140 0.000 2.740 394 N HA -0.444 nan 4.740 nan 0.000 0.248 394 N C -0.824 174.643 175.510 -0.071 0.000 1.062 394 N CA 1.201 54.196 53.050 -0.092 0.000 0.704 394 N CB -1.150 37.284 38.487 -0.088 0.000 0.968 394 N HN 0.872 9.163 8.380 -0.149 0.000 0.547 395 S N -9.369 106.289 115.700 -0.070 0.000 2.929 395 S HA -0.463 nan 4.470 nan 0.000 0.271 395 S C -1.147 173.420 174.600 -0.055 0.000 1.295 395 S CA 1.577 59.743 58.200 -0.057 0.000 1.277 395 S CB -0.025 63.149 63.200 -0.043 0.000 1.557 395 S HN 0.346 8.598 8.310 -0.081 0.010 0.666 396 V N 0.118 119.999 119.914 -0.054 0.000 2.394 396 V HA 0.400 nan 4.120 nan 0.000 0.282 396 V C -0.989 175.091 176.094 -0.024 0.000 1.031 396 V CA -1.737 60.543 62.300 -0.033 0.000 0.881 396 V CB 0.913 32.727 31.823 -0.015 0.000 0.982 396 V HN -0.491 7.462 8.190 -0.067 0.197 0.451 397 A N 6.737 129.547 122.820 -0.016 0.000 2.440 397 A HA 0.575 nan 4.320 nan 0.000 0.251 397 A C -1.896 175.734 177.584 0.076 0.000 1.089 397 A CA -0.250 51.792 52.037 0.008 0.000 0.779 397 A CB 0.650 19.638 19.000 -0.021 0.000 1.022 397 A HN 0.647 8.781 8.150 -0.027 0.000 0.492 398 A N 2.478 125.390 122.820 0.154 0.000 2.609 398 A HA 0.614 nan 4.320 nan 0.000 0.291 398 A C -2.266 175.559 177.584 0.401 0.000 1.096 398 A CA -0.882 51.327 52.037 0.286 0.000 0.684 398 A CB 3.548 22.735 19.000 0.313 0.000 1.282 398 A HN 0.226 8.455 8.150 0.132 0.000 0.412 399 S N -2.116 113.893 115.700 0.514 0.000 2.645 399 S HA 0.533 nan 4.470 nan 0.000 0.266 399 S C 1.422 176.289 174.600 0.445 0.000 1.258 399 S CA -1.883 56.545 58.200 0.381 0.000 0.990 399 S CB 1.489 64.773 63.200 0.139 0.000 0.967 399 S HN -0.112 8.523 8.310 0.543 0.000 0.556 400 C N 4.178 123.642 119.300 0.272 0.000 2.533 400 C HA 0.103 nan 4.460 nan 0.000 0.272 400 C C -0.287 174.742 174.990 0.066 0.000 1.371 400 C CA 0.413 59.597 59.018 0.277 0.000 1.758 400 C CB -0.862 26.976 27.740 0.162 0.000 1.972 400 C HN 0.280 8.608 8.230 0.162 0.000 0.522 401 Y N 1.491 121.700 120.300 -0.151 0.000 2.425 401 Y HA -0.164 nan 4.550 nan 0.000 0.331 401 Y C -2.130 173.441 175.900 -0.549 0.000 1.157 401 Y CA 0.922 58.861 58.100 -0.267 0.000 1.372 401 Y CB 1.228 39.569 38.460 -0.197 0.000 1.253 401 Y HN -0.549 7.770 8.280 0.128 0.038 0.536 402 A N 0.000 122.050 122.820 -1.283 0.000 2.254 402 A HA 0.000 nan 4.320 nan 0.000 0.244 402 A CA 0.000 51.405 52.037 -1.053 0.000 0.836 402 A CB 0.000 18.546 19.000 -0.756 0.000 0.831 402 A HN 0.000 7.439 8.150 -1.186 0.000 0.486