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 3gmj_1_C DATA FIRST_RESID 257 DATA SEQUENCE EPAFWASIAY YELNCRVGEV FHCNNNSVIV DGFTNPSNNS DRCCLGQLSN DATA SEQUENCE VNRNSTIENT RRHIGKGVHL YYVTGEVYAE CLSDSAIFVQ SRNCNYQHGF DATA SEQUENCE HPSTVCKIPP GCSLKIFNNQ EFAQLLSQSV NNGFEAVYEL TKMCTIRMSF DATA SEQUENCE VKGWGAEYHR QDVTSTPCWI EIHLHGPLQW LDKVLTQM 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 257 E HA 0.000 nan 4.350 nan 0.000 0.291 257 E C 0.000 176.555 176.600 -0.075 0.000 1.382 257 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 257 E CB 0.000 29.616 29.700 -0.139 0.000 0.812 258 P HA 0.248 nan 4.420 nan 0.000 0.274 258 P C 0.399 177.662 177.300 -0.062 0.000 1.231 258 P CA 0.364 63.446 63.100 -0.029 0.000 0.790 258 P CB 0.774 32.489 31.700 0.025 0.000 0.951 259 A N 1.366 124.152 122.820 -0.057 0.000 1.842 259 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 259 A C 0.394 177.646 177.584 -0.554 0.000 1.206 259 A CA 1.320 53.201 52.037 -0.261 0.000 0.630 259 A CB -1.047 17.910 19.000 -0.071 0.000 0.839 259 A HN 0.526 nan 8.150 nan 0.000 0.447 260 F N -2.176 117.785 119.950 0.019 0.000 2.540 260 F HA 0.355 4.882 4.527 -0.001 0.000 0.317 260 F C 1.033 176.667 175.800 -0.277 0.000 1.104 260 F CA -1.098 56.830 58.000 -0.119 0.000 0.913 260 F CB 1.146 40.025 39.000 -0.201 0.000 1.170 260 F HN 0.546 nan 8.300 nan 0.000 0.450 261 W N 1.499 122.689 121.300 -0.185 0.000 2.421 261 W HA 0.415 5.075 4.660 -0.001 0.000 0.270 261 W C -0.408 175.853 176.519 -0.431 0.000 1.233 261 W CA 0.810 57.907 57.345 -0.413 0.000 1.226 261 W CB -0.727 28.238 29.460 -0.825 0.000 1.121 261 W HN 0.474 nan 8.180 nan 0.000 0.579 262 A N 0.785 122.948 122.820 -1.096 0.000 2.599 262 A HA 0.552 4.872 4.320 -0.001 0.000 0.290 262 A C -0.914 176.179 177.584 -0.819 0.000 1.101 262 A CA -0.079 51.335 52.037 -1.038 0.000 0.674 262 A CB 0.996 19.325 19.000 -1.119 0.000 1.277 262 A HN 0.284 nan 8.150 nan 0.000 0.419 263 S N -0.083 115.374 115.700 -0.406 0.000 2.548 263 S HA 0.850 5.319 4.470 -0.001 0.000 0.286 263 S C -0.940 173.660 174.600 0.000 0.000 1.098 263 S CA -0.580 57.550 58.200 -0.117 0.000 0.930 263 S CB 1.168 64.481 63.200 0.189 0.000 1.070 263 S HN 0.836 nan 8.310 nan 0.000 0.480 264 I N 1.651 122.222 120.570 0.001 0.000 2.466 264 I HA 0.633 4.802 4.170 -0.001 0.000 0.289 264 I C -0.272 175.927 176.117 0.137 0.000 1.026 264 I CA -1.093 60.270 61.300 0.105 0.000 1.078 264 I CB 1.882 39.938 38.000 0.094 0.000 1.249 264 I HN 0.894 nan 8.210 nan 0.000 0.429 265 A N 5.913 128.835 122.820 0.170 0.000 2.273 265 A HA 0.534 4.853 4.320 -0.001 0.000 0.315 265 A C -1.201 176.451 177.584 0.113 0.000 1.256 265 A CA -0.381 51.707 52.037 0.085 0.000 0.851 265 A CB 0.627 19.702 19.000 0.125 0.000 1.172 265 A HN 0.617 nan 8.150 nan 0.000 0.508 266 Y N 2.586 122.797 120.300 -0.148 0.000 2.299 266 Y HA 0.593 5.142 4.550 -0.001 0.000 0.326 266 Y C -1.113 174.512 175.900 -0.459 0.000 1.164 266 Y CA -0.665 57.318 58.100 -0.195 0.000 1.234 266 Y CB 0.540 38.920 38.460 -0.134 0.000 1.219 266 Y HN 0.604 nan 8.280 nan 0.000 0.497 267 Y N 2.486 121.997 120.300 -1.315 0.000 2.545 267 Y HA 0.418 4.967 4.550 -0.000 0.000 0.348 267 Y C -0.601 174.488 175.900 -1.351 0.000 1.002 267 Y CA -1.192 56.112 58.100 -1.327 0.000 1.039 267 Y CB 2.037 39.481 38.460 -1.694 0.000 1.271 267 Y HN 0.454 nan 8.280 nan 0.000 0.467 268 E N 3.616 123.437 120.200 -0.631 0.000 2.255 268 E HA 0.496 4.845 4.350 -0.001 0.000 0.245 268 E C -0.675 175.891 176.600 -0.058 0.000 0.909 268 E CA -0.113 56.099 56.400 -0.312 0.000 0.747 268 E CB 1.005 30.558 29.700 -0.245 0.000 1.215 268 E HN 0.645 nan 8.360 nan 0.000 0.424 269 L N 1.599 122.899 121.223 0.127 0.000 6.995 269 L HA -0.363 3.977 4.340 -0.001 0.000 0.053 269 L C 0.982 178.040 176.870 0.313 0.000 2.228 269 L CA 1.395 56.350 54.840 0.192 0.000 1.404 269 L CB -0.949 41.153 42.059 0.072 0.000 2.978 269 L HN 0.592 nan 8.230 nan 0.000 1.152 270 N N 0.236 119.043 118.700 0.177 0.000 2.235 270 N HA 0.124 4.864 4.740 -0.001 0.000 0.209 270 N C -0.359 175.266 175.510 0.192 0.000 1.122 270 N CA 0.416 53.592 53.050 0.210 0.000 0.845 270 N CB 0.417 38.969 38.487 0.109 0.000 1.004 270 N HN 0.500 nan 8.380 nan 0.000 0.499 271 C N 1.423 120.784 119.300 0.102 0.000 2.322 271 C HA 0.549 5.009 4.460 -0.001 0.000 0.324 271 C C 0.307 175.168 174.990 -0.216 0.000 1.284 271 C CA -0.964 58.036 59.018 -0.030 0.000 1.606 271 C CB 0.495 28.200 27.740 -0.059 0.000 2.251 271 C HN 0.270 nan 8.230 nan 0.000 0.502 272 R N 3.559 123.826 120.500 -0.388 0.000 2.590 272 R HA 0.487 4.827 4.340 -0.001 0.000 0.274 272 R C -0.804 175.199 176.300 -0.496 0.000 1.061 272 R CA 0.109 55.753 56.100 -0.760 0.000 1.081 272 R CB 1.067 30.957 30.300 -0.684 0.000 0.984 272 R HN 0.702 nan 8.270 nan 0.000 0.448 273 V N 1.712 121.312 119.914 -0.523 0.000 2.623 273 V HA 0.516 4.635 4.120 -0.001 0.000 0.304 273 V C 0.293 176.301 176.094 -0.144 0.000 1.054 273 V CA -0.201 61.929 62.300 -0.284 0.000 0.882 273 V CB 1.624 33.291 31.823 -0.261 0.000 1.002 273 V HN 1.093 nan 8.190 nan 0.000 0.424 274 G N 4.125 112.839 108.800 -0.144 0.000 2.795 274 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.664 274 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.664 274 G C -0.521 174.217 174.900 -0.269 0.000 1.381 274 G CA -0.389 44.607 45.100 -0.174 0.000 0.853 274 G HN 0.789 nan 8.290 nan 0.000 0.545 275 E N -1.220 118.772 120.200 -0.346 0.000 2.373 275 E HA 0.414 4.764 4.350 -0.001 0.000 0.263 275 E C 0.849 177.114 176.600 -0.558 0.000 1.073 275 E CA -0.569 55.596 56.400 -0.391 0.000 0.894 275 E CB 1.240 30.725 29.700 -0.359 0.000 1.008 275 E HN 0.484 nan 8.360 nan 0.000 0.420 276 V N 3.256 122.895 119.914 -0.459 0.000 2.763 276 V HA -0.061 4.059 4.120 -0.001 0.000 0.306 276 V C -0.116 175.528 176.094 -0.751 0.000 1.059 276 V CA 0.625 62.623 62.300 -0.503 0.000 1.138 276 V CB -0.039 31.555 31.823 -0.381 0.000 0.940 276 V HN 0.436 nan 8.190 nan 0.000 0.489 277 F N 3.146 122.803 119.950 -0.489 0.000 2.399 277 F HA 0.511 5.038 4.527 -0.001 0.000 0.334 277 F C 0.430 175.789 175.800 -0.735 0.000 1.097 277 F CA -0.297 57.403 58.000 -0.500 0.000 1.076 277 F CB 0.982 39.815 39.000 -0.278 0.000 1.162 277 F HN 0.509 nan 8.300 nan 0.000 0.495 278 H N 0.353 119.326 119.070 -0.162 0.000 2.538 278 H HA 0.554 5.110 4.556 -0.001 0.000 0.353 278 H C -1.199 173.907 175.328 -0.370 0.000 1.109 278 H CA -0.934 54.805 56.048 -0.516 0.000 1.192 278 H CB 1.285 30.343 29.762 -1.174 0.000 1.555 278 H HN 0.564 nan 8.280 nan 0.000 0.518 279 C N 2.745 121.917 119.300 -0.213 0.000 2.301 279 C HA 0.213 4.673 4.460 -0.001 0.000 0.323 279 C C 1.356 176.487 174.990 0.235 0.000 1.265 279 C CA -0.887 58.086 59.018 -0.075 0.000 1.503 279 C CB -0.605 26.878 27.740 -0.427 0.000 2.195 279 C HN 1.064 nan 8.230 nan 0.000 0.477 280 N N 2.069 121.044 118.700 0.458 0.000 2.499 280 N HA -0.070 4.670 4.740 -0.001 0.000 0.182 280 N C 0.472 176.208 175.510 0.377 0.000 1.034 280 N CA 0.007 53.298 53.050 0.401 0.000 0.882 280 N CB -0.212 38.427 38.487 0.252 0.000 1.125 280 N HN 0.625 nan 8.380 nan 0.000 0.436 281 N N 0.639 119.533 118.700 0.323 0.000 2.407 281 N HA -0.045 4.695 4.740 -0.001 0.000 0.250 281 N C -0.369 175.379 175.510 0.396 0.000 1.236 281 N CA 0.130 53.349 53.050 0.282 0.000 0.879 281 N CB 0.519 39.141 38.487 0.225 0.000 1.088 281 N HN 0.252 nan 8.380 nan 0.000 0.450 282 N N 0.211 119.018 118.700 0.179 0.000 2.467 282 N HA -0.011 4.729 4.740 -0.001 0.000 0.184 282 N C -0.568 174.923 175.510 -0.033 0.000 1.106 282 N CA 0.227 53.208 53.050 -0.115 0.000 0.892 282 N CB 0.207 38.507 38.487 -0.311 0.000 0.969 282 N HN 0.465 nan 8.380 nan 0.000 0.454 283 S N 0.293 116.169 115.700 0.293 0.000 2.473 283 S HA 0.636 5.106 4.470 -0.001 0.000 0.307 283 S C -1.044 173.785 174.600 0.382 0.000 1.094 283 S CA -0.759 57.727 58.200 0.476 0.000 1.070 283 S CB 0.673 64.256 63.200 0.638 0.000 1.019 283 S HN 0.013 nan 8.310 nan 0.000 0.480 284 V N 3.523 123.630 119.914 0.321 0.000 2.612 284 V HA 0.612 4.732 4.120 -0.001 0.000 0.301 284 V C -0.781 175.420 176.094 0.177 0.000 1.059 284 V CA -0.881 61.552 62.300 0.222 0.000 0.886 284 V CB 1.387 33.308 31.823 0.164 0.000 1.007 284 V HN 0.773 nan 8.190 nan 0.000 0.426 285 I N 4.759 125.430 120.570 0.169 0.000 2.395 285 I HA 0.393 4.563 4.170 -0.001 0.000 0.289 285 I C -0.156 175.984 176.117 0.038 0.000 1.023 285 I CA -0.130 61.262 61.300 0.154 0.000 1.350 285 I CB 1.918 40.010 38.000 0.154 0.000 1.409 285 I HN 0.570 nan 8.210 nan 0.000 0.507 286 V N 7.550 127.504 119.914 0.067 0.000 2.284 286 V HA 0.173 4.293 4.120 -0.001 0.000 0.274 286 V C -0.188 175.954 176.094 0.081 0.000 1.023 286 V CA -0.655 61.637 62.300 -0.014 0.000 0.808 286 V CB 1.192 33.035 31.823 0.032 0.000 1.035 286 V HN 0.815 nan 8.190 nan 0.000 0.445 287 D N 3.022 123.430 120.400 0.013 0.000 2.616 287 D HA 0.564 5.204 4.640 -0.001 0.000 0.260 287 D C 1.005 177.211 176.300 -0.156 0.000 1.158 287 D CA -0.197 53.834 54.000 0.052 0.000 1.085 287 D CB 1.451 42.411 40.800 0.267 0.000 1.222 287 D HN 0.308 nan 8.370 nan 0.000 0.626 288 G N -1.380 107.250 108.800 -0.284 0.000 3.605 288 G HA2 0.287 4.247 3.960 -0.001 0.000 0.277 288 G HA3 0.287 4.247 3.960 -0.001 0.000 0.277 288 G C -0.539 174.065 174.900 -0.494 0.000 1.093 288 G CA -0.377 44.466 45.100 -0.427 0.000 0.821 288 G HN 0.197 nan 8.290 nan 0.000 0.532 289 F N 0.122 120.024 119.950 -0.079 0.000 2.363 289 F HA 0.478 5.005 4.527 -0.001 0.000 0.332 289 F C 1.552 177.320 175.800 -0.055 0.000 1.039 289 F CA -0.277 57.690 58.000 -0.055 0.000 1.127 289 F CB 0.827 39.806 39.000 -0.035 0.000 1.701 289 F HN -0.065 nan 8.300 nan 0.000 0.532 290 T N -2.186 112.493 114.554 0.209 0.000 3.448 290 T HA 0.286 4.636 4.350 -0.001 0.000 0.271 290 T C -0.691 174.049 174.700 0.066 0.000 1.002 290 T CA -0.580 61.574 62.100 0.091 0.000 0.995 290 T CB -0.991 67.920 68.868 0.071 0.000 1.153 290 T HN 0.352 nan 8.240 nan 0.000 0.510 291 N N 2.266 121.007 118.700 0.069 0.000 2.426 291 N HA 0.437 5.176 4.740 -0.001 0.000 0.257 291 N C -1.801 173.742 175.510 0.055 0.000 1.002 291 N CA -2.201 50.878 53.050 0.047 0.000 0.942 291 N CB 1.717 40.225 38.487 0.036 0.000 1.112 291 N HN -0.031 nan 8.380 nan 0.000 0.499 292 P HA -0.056 nan 4.420 nan 0.000 0.220 292 P C -0.096 177.239 177.300 0.058 0.000 1.148 292 P CA 0.623 63.748 63.100 0.042 0.000 0.803 292 P CB 0.264 31.976 31.700 0.020 0.000 0.782 293 S N -0.130 115.604 115.700 0.057 0.000 2.549 293 S HA 0.072 4.542 4.470 -0.001 0.000 0.283 293 S C 1.079 175.739 174.600 0.099 0.000 1.320 293 S CA -0.279 57.959 58.200 0.063 0.000 1.058 293 S CB -0.159 63.070 63.200 0.049 0.000 0.882 293 S HN -0.010 nan 8.310 nan 0.000 0.498 294 N N 3.263 122.026 118.700 0.104 0.000 2.282 294 N HA 0.102 4.842 4.740 -0.001 0.000 0.185 294 N C 0.581 176.154 175.510 0.106 0.000 1.099 294 N CA 0.114 53.246 53.050 0.137 0.000 0.878 294 N CB -0.076 38.490 38.487 0.130 0.000 0.993 294 N HN 0.495 nan 8.380 nan 0.000 0.481 295 N N -0.389 118.363 118.700 0.087 0.000 2.512 295 N HA -0.062 4.678 4.740 -0.001 0.000 0.183 295 N C 1.311 176.869 175.510 0.080 0.000 1.073 295 N CA 0.633 53.734 53.050 0.086 0.000 0.911 295 N CB -0.035 38.493 38.487 0.069 0.000 0.964 295 N HN 0.267 nan 8.380 nan 0.000 0.447 296 S N -0.748 114.995 115.700 0.071 0.000 2.503 296 S HA 0.044 4.514 4.470 -0.001 0.000 0.217 296 S C 0.121 174.761 174.600 0.066 0.000 0.999 296 S CA -0.092 58.144 58.200 0.060 0.000 0.914 296 S CB 0.281 63.507 63.200 0.043 0.000 0.782 296 S HN 0.083 nan 8.310 nan 0.000 0.520 297 D N 0.786 121.226 120.400 0.066 0.000 2.945 297 D HA -0.129 4.511 4.640 -0.001 0.000 0.225 297 D C -0.241 176.068 176.300 0.016 0.000 1.158 297 D CA 0.726 54.761 54.000 0.058 0.000 0.805 297 D CB -1.187 39.685 40.800 0.120 0.000 1.098 297 D HN 0.548 nan 8.370 nan 0.000 0.426 298 R N -0.204 120.287 120.500 -0.015 0.000 2.346 298 R HA 0.504 4.843 4.340 -0.001 0.000 0.311 298 R C -0.365 175.808 176.300 -0.213 0.000 0.983 298 R CA -0.367 55.696 56.100 -0.061 0.000 0.880 298 R CB 1.462 31.757 30.300 -0.009 0.000 1.100 298 R HN 0.049 nan 8.270 nan 0.000 0.453 299 C N 3.911 122.972 119.300 -0.397 0.000 2.206 299 C HA 0.321 4.781 4.460 -0.001 0.000 0.324 299 C C 0.104 174.851 174.990 -0.406 0.000 1.120 299 C CA -0.971 57.509 59.018 -0.895 0.000 1.546 299 C CB -0.707 26.111 27.740 -1.538 0.000 2.023 299 C HN 0.760 nan 8.230 nan 0.000 0.448 300 C N 4.376 123.593 119.300 -0.139 0.000 2.265 300 C HA 0.275 4.735 4.460 -0.001 0.000 0.332 300 C C 1.418 176.365 174.990 -0.070 0.000 1.248 300 C CA -0.480 58.507 59.018 -0.051 0.000 1.727 300 C CB -0.175 27.591 27.740 0.043 0.000 2.348 300 C HN 0.785 nan 8.230 nan 0.000 0.519 301 L N 3.099 124.180 121.223 -0.237 0.000 2.375 301 L HA 0.146 4.486 4.340 -0.001 0.000 0.215 301 L C 2.515 179.230 176.870 -0.258 0.000 1.108 301 L CA 1.333 55.934 54.840 -0.399 0.000 0.830 301 L CB -1.501 40.080 42.059 -0.797 0.000 0.959 301 L HN 0.959 nan 8.230 nan 0.000 0.457 302 G N 0.384 109.070 108.800 -0.190 0.000 2.475 302 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.220 302 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.220 302 G C 1.304 176.158 174.900 -0.076 0.000 1.125 302 G CA 1.089 46.107 45.100 -0.137 0.000 0.755 302 G HN 0.584 nan 8.290 nan 0.000 0.565 303 Q N -0.342 119.427 119.800 -0.050 0.000 2.319 303 Q HA 0.401 4.741 4.340 -0.001 0.000 0.202 303 Q C 0.808 176.787 176.000 -0.035 0.000 0.896 303 Q CA -0.154 55.632 55.803 -0.028 0.000 0.942 303 Q CB -0.070 28.665 28.738 -0.006 0.000 1.083 303 Q HN 0.316 nan 8.270 nan 0.000 0.510 304 L N 1.432 122.626 121.223 -0.048 0.000 2.416 304 L HA 0.230 4.569 4.340 -0.001 0.000 0.272 304 L C -0.101 176.760 176.870 -0.013 0.000 1.161 304 L CA -0.184 54.637 54.840 -0.032 0.000 0.845 304 L CB 1.002 43.054 42.059 -0.011 0.000 1.119 304 L HN 0.153 nan 8.230 nan 0.000 0.464 305 S N 2.565 118.252 115.700 -0.021 0.000 2.525 305 S HA 0.501 4.971 4.470 -0.001 0.000 0.290 305 S C -0.461 174.125 174.600 -0.024 0.000 1.152 305 S CA -0.661 57.526 58.200 -0.022 0.000 1.072 305 S CB 1.557 64.739 63.200 -0.031 0.000 1.027 305 S HN 0.611 nan 8.310 nan 0.000 0.500 306 N N 0.436 119.123 118.700 -0.022 0.000 2.396 306 N HA 0.454 5.194 4.740 -0.001 0.000 0.275 306 N C -0.041 175.452 175.510 -0.027 0.000 1.218 306 N CA -0.630 52.400 53.050 -0.033 0.000 0.812 306 N CB 1.614 40.080 38.487 -0.036 0.000 1.592 306 N HN 0.280 nan 8.380 nan 0.000 0.480 307 V N -0.625 119.271 119.914 -0.031 0.000 3.250 307 V HA 0.338 4.458 4.120 -0.001 0.000 0.240 307 V C 1.204 177.286 176.094 -0.021 0.000 1.275 307 V CA 0.001 62.287 62.300 -0.024 0.000 1.206 307 V CB -0.305 31.503 31.823 -0.024 0.000 0.976 307 V HN 0.533 nan 8.190 nan 0.000 0.467 308 N N 1.885 120.569 118.700 -0.027 0.000 2.659 308 N HA -0.119 4.620 4.740 -0.001 0.000 0.194 308 N C 0.905 176.405 175.510 -0.017 0.000 1.140 308 N CA 0.659 53.696 53.050 -0.022 0.000 0.936 308 N CB -0.347 38.123 38.487 -0.029 0.000 0.970 308 N HN 0.577 nan 8.380 nan 0.000 0.449 309 R N 2.029 122.519 120.500 -0.017 0.000 2.267 309 R HA 0.035 4.375 4.340 -0.001 0.000 0.319 309 R C 0.194 176.493 176.300 -0.002 0.000 1.067 309 R CA -0.491 55.603 56.100 -0.010 0.000 0.936 309 R CB 0.427 30.722 30.300 -0.009 0.000 1.006 309 R HN 0.124 nan 8.270 nan 0.000 0.452 310 N N 1.866 120.568 118.700 0.003 0.000 2.531 310 N HA 0.033 4.773 4.740 -0.001 0.000 0.301 310 N C 0.537 176.054 175.510 0.011 0.000 1.310 310 N CA -0.172 52.883 53.050 0.008 0.000 0.949 310 N CB 0.057 38.550 38.487 0.011 0.000 1.111 310 N HN 0.486 nan 8.380 nan 0.000 0.565 311 S N -2.174 113.535 115.700 0.015 0.000 2.406 311 S HA -0.136 4.333 4.470 -0.001 0.000 0.224 311 S C 1.855 176.471 174.600 0.027 0.000 1.030 311 S CA 1.142 59.352 58.200 0.018 0.000 0.958 311 S CB -1.311 61.899 63.200 0.018 0.000 0.811 311 S HN 0.854 nan 8.310 nan 0.000 0.489 312 T N 1.298 115.869 114.554 0.029 0.000 2.821 312 T HA 0.083 4.432 4.350 -0.001 0.000 0.267 312 T C 1.739 176.465 174.700 0.044 0.000 1.046 312 T CA 0.984 63.106 62.100 0.037 0.000 1.139 312 T CB -0.711 68.178 68.868 0.034 0.000 0.871 312 T HN 0.423 nan 8.240 nan 0.000 0.454 313 I N 0.664 121.256 120.570 0.036 0.000 2.353 313 I HA -0.011 4.158 4.170 -0.001 0.000 0.248 313 I C 2.806 178.946 176.117 0.037 0.000 1.119 313 I CA 1.482 62.806 61.300 0.040 0.000 1.417 313 I CB -0.355 37.662 38.000 0.027 0.000 1.078 313 I HN 0.413 nan 8.210 nan 0.000 0.421 314 E N 1.165 121.380 120.200 0.026 0.000 2.110 314 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 314 E C 1.824 178.434 176.600 0.017 0.000 0.988 314 E CA 1.471 57.880 56.400 0.014 0.000 0.804 314 E CB 0.172 29.877 29.700 0.008 0.000 0.745 314 E HN 0.430 nan 8.360 nan 0.000 0.458 315 N N -0.186 118.538 118.700 0.040 0.000 2.092 315 N HA -0.099 4.641 4.740 -0.001 0.000 0.189 315 N C 1.805 177.384 175.510 0.115 0.000 1.040 315 N CA 1.929 55.021 53.050 0.071 0.000 0.845 315 N CB -0.999 37.545 38.487 0.095 0.000 1.017 315 N HN 0.098 nan 8.380 nan 0.000 0.426 316 T N 1.290 115.917 114.554 0.121 0.000 2.760 316 T HA -0.160 4.189 4.350 -0.001 0.000 0.269 316 T C 1.878 176.643 174.700 0.109 0.000 1.047 316 T CA 1.177 63.364 62.100 0.146 0.000 1.139 316 T CB -0.135 68.801 68.868 0.113 0.000 0.855 316 T HN 0.267 nan 8.240 nan 0.000 0.471 317 R N 0.391 120.915 120.500 0.040 0.000 2.148 317 R HA 0.064 4.403 4.340 -0.001 0.000 0.227 317 R C 2.721 178.958 176.300 -0.105 0.000 1.103 317 R CA 0.878 56.957 56.100 -0.035 0.000 0.983 317 R CB -0.076 30.201 30.300 -0.037 0.000 0.874 317 R HN 0.402 nan 8.270 nan 0.000 0.451 318 R N -0.523 119.907 120.500 -0.116 0.000 2.115 318 R HA -0.036 4.304 4.340 -0.001 0.000 0.226 318 R C 0.769 176.884 176.300 -0.309 0.000 1.100 318 R CA 0.796 56.747 56.100 -0.248 0.000 0.980 318 R CB -0.060 30.054 30.300 -0.310 0.000 0.875 318 R HN 0.357 nan 8.270 nan 0.000 0.445 319 H N 0.221 119.276 119.070 -0.024 0.000 2.704 319 H HA 0.168 4.724 4.556 -0.001 0.000 0.315 319 H C 1.256 176.615 175.328 0.052 0.000 1.117 319 H CA 0.272 56.330 56.048 0.018 0.000 1.129 319 H CB 0.182 29.976 29.762 0.053 0.000 1.439 319 H HN 0.219 nan 8.280 nan 0.000 0.528 320 I N -1.197 119.394 120.570 0.035 0.000 3.172 320 I HA 0.046 4.215 4.170 -0.001 0.000 0.278 320 I C 1.962 178.086 176.117 0.012 0.000 1.174 320 I CA 0.514 61.858 61.300 0.072 0.000 1.445 320 I CB 0.187 38.095 38.000 -0.154 0.000 1.175 320 I HN 0.390 nan 8.210 nan 0.000 0.447 321 G N 2.334 111.006 108.800 -0.214 0.000 2.684 321 G HA2 -0.437 3.523 3.960 -0.001 0.000 0.342 321 G HA3 -0.437 3.523 3.960 -0.001 0.000 0.342 321 G C 0.958 175.890 174.900 0.054 0.000 1.316 321 G CA 1.143 46.096 45.100 -0.244 0.000 0.994 321 G HN 0.293 nan 8.290 nan 0.000 0.541 322 K N 1.744 122.327 120.400 0.305 0.000 2.283 322 K HA 0.264 4.584 4.320 -0.001 0.000 0.202 322 K C 2.258 179.013 176.600 0.260 0.000 1.048 322 K CA 1.600 58.088 56.287 0.334 0.000 0.948 322 K CB -0.438 32.200 32.500 0.230 0.000 0.742 322 K HN 1.609 nan 8.250 nan 0.000 0.458 323 G N 0.375 109.330 108.800 0.259 0.000 4.766 323 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.314 323 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.314 323 G C -0.152 174.948 174.900 0.334 0.000 1.427 323 G CA 0.157 45.504 45.100 0.411 0.000 1.024 323 G HN 0.330 nan 8.290 nan 0.000 0.754 324 V N 1.606 121.696 119.914 0.292 0.000 3.023 324 V HA 0.619 4.739 4.120 -0.001 0.000 0.294 324 V C -1.265 174.970 176.094 0.235 0.000 1.324 324 V CA 0.060 62.475 62.300 0.192 0.000 0.979 324 V CB 1.971 33.848 31.823 0.089 0.000 1.093 324 V HN 1.274 nan 8.190 nan 0.000 0.434 325 H N 6.489 125.634 119.070 0.125 0.000 2.489 325 H HA 0.713 5.269 4.556 -0.001 0.000 0.343 325 H C -1.969 173.475 175.328 0.193 0.000 1.086 325 H CA -0.648 55.485 56.048 0.141 0.000 1.198 325 H CB 1.836 31.656 29.762 0.097 0.000 1.490 325 H HN 0.600 nan 8.280 nan 0.000 0.504 326 L N 5.518 126.531 121.223 -0.351 0.000 2.385 326 L HA 0.326 4.665 4.340 -0.001 0.000 0.273 326 L C -1.424 175.405 176.870 -0.067 0.000 0.990 326 L CA -0.948 53.838 54.840 -0.090 0.000 0.821 326 L CB 1.980 44.147 42.059 0.179 0.000 1.279 326 L HN 0.500 nan 8.230 nan 0.000 0.412 327 Y N 2.198 122.447 120.300 -0.084 0.000 2.442 327 Y HA 0.374 4.924 4.550 -0.001 0.000 0.344 327 Y C -1.437 174.448 175.900 -0.025 0.000 0.976 327 Y CA -1.101 56.968 58.100 -0.052 0.000 1.040 327 Y CB 1.851 40.320 38.460 0.014 0.000 1.228 327 Y HN 0.485 nan 8.280 nan 0.000 0.451 328 Y N 6.487 126.230 120.300 -0.929 0.000 2.854 328 Y HA 0.629 5.178 4.550 -0.001 0.000 0.330 328 Y C -1.515 173.920 175.900 -0.775 0.000 1.037 328 Y CA -0.704 56.808 58.100 -0.980 0.000 1.263 328 Y CB 0.625 37.984 38.460 -1.835 0.000 1.120 328 Y HN 0.474 nan 8.280 nan 0.000 0.532 329 V N 7.172 126.725 119.914 -0.603 0.000 2.398 329 V HA 0.315 4.435 4.120 -0.001 0.000 0.286 329 V C 0.559 176.414 176.094 -0.400 0.000 1.026 329 V CA 0.681 62.712 62.300 -0.449 0.000 0.868 329 V CB 1.079 32.880 31.823 -0.037 0.000 0.982 329 V HN 1.115 nan 8.190 nan 0.000 0.443 330 T N 4.051 118.361 114.554 -0.407 0.000 13.621 330 T HA -0.279 4.071 4.350 -0.001 0.000 0.419 330 T C 1.047 175.514 174.700 -0.389 0.000 1.441 330 T CA 1.230 63.158 62.100 -0.288 0.000 2.349 330 T CB -1.808 66.996 68.868 -0.108 0.000 2.788 330 T HN 1.905 nan 8.240 nan 0.000 0.506 331 G N 2.297 110.982 108.800 -0.192 0.000 4.543 331 G HA2 0.533 4.492 3.960 -0.001 0.000 0.286 331 G HA3 0.533 4.492 3.960 -0.001 0.000 0.286 331 G C -0.256 174.658 174.900 0.024 0.000 1.112 331 G CA -0.187 44.893 45.100 -0.034 0.000 0.870 331 G HN 0.839 nan 8.290 nan 0.000 0.540 332 E N -0.252 119.895 120.200 -0.087 0.000 2.281 332 E HA 0.647 4.997 4.350 -0.001 0.000 0.262 332 E C -1.225 175.389 176.600 0.023 0.000 0.933 332 E CA -1.033 55.343 56.400 -0.040 0.000 0.809 332 E CB 3.075 32.773 29.700 -0.005 0.000 1.242 332 E HN 0.195 nan 8.360 nan 0.000 0.418 333 V N 1.014 120.871 119.914 -0.094 0.000 2.737 333 V HA 0.458 4.577 4.120 -0.001 0.000 0.298 333 V C -2.141 173.924 176.094 -0.048 0.000 1.163 333 V CA -0.428 61.929 62.300 0.095 0.000 0.925 333 V CB 0.690 32.689 31.823 0.294 0.000 1.037 333 V HN 0.664 nan 8.190 nan 0.000 0.433 334 Y N 4.094 124.492 120.300 0.164 0.000 2.549 334 Y HA 0.922 5.471 4.550 -0.001 0.000 0.339 334 Y C 0.448 176.416 175.900 0.113 0.000 1.053 334 Y CA -0.532 57.651 58.100 0.139 0.000 1.105 334 Y CB 2.525 41.074 38.460 0.148 0.000 1.258 334 Y HN 0.970 nan 8.280 nan 0.000 0.478 335 A N 1.770 124.742 122.820 0.253 0.000 2.457 335 A HA 0.477 4.796 4.320 -0.001 0.000 0.283 335 A C -1.280 176.387 177.584 0.138 0.000 1.166 335 A CA -0.573 51.561 52.037 0.161 0.000 0.740 335 A CB 0.811 19.876 19.000 0.108 0.000 1.181 335 A HN 0.771 nan 8.150 nan 0.000 0.446 336 E N 1.682 121.978 120.200 0.161 0.000 2.151 336 E HA 0.358 4.707 4.350 -0.001 0.000 0.275 336 E C -0.642 176.018 176.600 0.099 0.000 0.936 336 E CA -0.522 55.956 56.400 0.130 0.000 0.777 336 E CB 1.266 31.063 29.700 0.163 0.000 1.108 336 E HN 0.680 nan 8.360 nan 0.000 0.401 337 C N 7.520 126.852 119.300 0.055 0.000 2.365 337 C HA 0.222 4.682 4.460 -0.001 0.000 0.412 337 C C 1.097 176.127 174.990 0.067 0.000 1.023 337 C CA -0.505 58.536 59.018 0.039 0.000 1.287 337 C CB -1.912 25.834 27.740 0.009 0.000 1.675 337 C HN 0.829 nan 8.230 nan 0.000 0.520 338 L N 4.059 125.341 121.223 0.099 0.000 2.313 338 L HA 0.095 4.435 4.340 -0.001 0.000 0.214 338 L C 1.949 178.894 176.870 0.125 0.000 1.119 338 L CA 1.066 55.970 54.840 0.107 0.000 0.809 338 L CB -0.788 41.345 42.059 0.124 0.000 0.933 338 L HN 0.688 nan 8.230 nan 0.000 0.449 339 S N 0.004 115.793 115.700 0.148 0.000 2.537 339 S HA -0.060 4.410 4.470 -0.001 0.000 0.286 339 S C 1.030 175.710 174.600 0.133 0.000 1.299 339 S CA -0.533 57.765 58.200 0.165 0.000 1.067 339 S CB 0.327 63.659 63.200 0.221 0.000 0.864 339 S HN 0.263 nan 8.310 nan 0.000 0.494 340 D N 2.836 123.317 120.400 0.134 0.000 2.271 340 D HA -0.015 4.625 4.640 -0.001 0.000 0.207 340 D C 0.563 176.929 176.300 0.110 0.000 0.983 340 D CA 1.067 55.136 54.000 0.115 0.000 0.878 340 D CB 0.016 40.892 40.800 0.126 0.000 0.920 340 D HN 0.341 nan 8.370 nan 0.000 0.479 341 S N -0.765 115.018 115.700 0.138 0.000 2.687 341 S HA 0.674 5.144 4.470 -0.001 0.000 0.283 341 S C 0.092 174.772 174.600 0.134 0.000 1.170 341 S CA -0.844 57.429 58.200 0.122 0.000 1.008 341 S CB 1.790 65.070 63.200 0.132 0.000 1.026 341 S HN 0.202 nan 8.310 nan 0.000 0.541 342 A N 1.458 124.367 122.820 0.148 0.000 2.313 342 A HA 0.652 4.971 4.320 -0.001 0.000 0.261 342 A C 0.224 177.927 177.584 0.199 0.000 1.090 342 A CA -0.495 51.629 52.037 0.145 0.000 0.807 342 A CB -0.189 18.900 19.000 0.148 0.000 1.055 342 A HN 0.831 nan 8.150 nan 0.000 0.492 343 I N -4.107 116.527 120.570 0.107 0.000 3.436 343 I HA 0.849 5.018 4.170 -0.001 0.000 0.296 343 I C -1.223 175.017 176.117 0.205 0.000 1.143 343 I CA -0.870 60.518 61.300 0.147 0.000 1.009 343 I CB 2.006 39.920 38.000 -0.145 0.000 1.301 343 I HN 0.403 nan 8.210 nan 0.000 0.503 344 F N 2.037 121.963 119.950 -0.040 0.000 2.706 344 F HA 0.358 4.885 4.527 -0.001 0.000 0.365 344 F C -0.302 175.509 175.800 0.018 0.000 1.469 344 F CA -0.427 57.542 58.000 -0.051 0.000 1.110 344 F CB 0.818 39.839 39.000 0.035 0.000 1.893 344 F HN 0.129 nan 8.300 nan 0.000 0.573 345 V N 1.435 121.397 119.914 0.081 0.000 3.178 345 V HA -0.009 4.111 4.120 -0.001 0.000 0.306 345 V C 0.472 176.622 176.094 0.092 0.000 1.107 345 V CA 0.265 62.638 62.300 0.122 0.000 1.195 345 V CB 1.272 33.123 31.823 0.046 0.000 0.993 345 V HN 0.593 nan 8.190 nan 0.000 0.493 346 Q N 1.955 121.874 119.800 0.198 0.000 3.484 346 Q HA 0.251 4.591 4.340 -0.001 0.000 0.255 346 Q C -0.461 175.614 176.000 0.124 0.000 0.909 346 Q CA -0.085 55.805 55.803 0.145 0.000 0.774 346 Q CB 1.198 30.132 28.738 0.326 0.000 1.431 346 Q HN 0.826 nan 8.270 nan 0.000 0.423 347 S N 0.754 116.512 115.700 0.096 0.000 2.580 347 S HA 0.296 4.766 4.470 -0.001 0.000 0.274 347 S C 0.899 175.576 174.600 0.128 0.000 1.329 347 S CA -0.134 58.143 58.200 0.129 0.000 1.036 347 S CB 0.859 64.149 63.200 0.150 0.000 0.919 347 S HN 0.700 nan 8.310 nan 0.000 0.515 348 R N 2.516 123.114 120.500 0.163 0.000 2.206 348 R HA 0.062 4.402 4.340 -0.001 0.000 0.198 348 R C 2.156 178.581 176.300 0.209 0.000 0.986 348 R CA 0.167 56.363 56.100 0.160 0.000 1.029 348 R CB -0.330 30.052 30.300 0.137 0.000 0.966 348 R HN 0.781 nan 8.270 nan 0.000 0.487 349 N N 0.925 119.772 118.700 0.243 0.000 2.021 349 N HA -0.209 4.531 4.740 -0.001 0.000 0.198 349 N C 1.583 177.192 175.510 0.165 0.000 1.041 349 N CA 2.198 55.342 53.050 0.157 0.000 0.862 349 N CB 0.047 38.482 38.487 -0.087 0.000 1.048 349 N HN 0.328 nan 8.380 nan 0.000 0.427 350 C N -1.412 117.968 119.300 0.133 0.000 2.912 350 C HA 0.366 4.825 4.460 -0.001 0.000 0.274 350 C C 1.592 176.672 174.990 0.149 0.000 1.248 350 C CA -0.670 58.430 59.018 0.136 0.000 1.694 350 C CB -1.206 26.594 27.740 0.099 0.000 2.024 350 C HN 0.313 nan 8.230 nan 0.000 0.605 351 N N 0.336 119.123 118.700 0.145 0.000 2.551 351 N HA -0.029 4.710 4.740 -0.001 0.000 0.199 351 N C 0.608 176.280 175.510 0.270 0.000 1.277 351 N CA 0.678 53.821 53.050 0.155 0.000 0.870 351 N CB -0.310 38.233 38.487 0.094 0.000 1.028 351 N HN 0.901 nan 8.380 nan 0.000 0.452 352 Y N -1.167 119.205 120.300 0.120 0.000 2.856 352 Y HA 0.148 4.697 4.550 -0.001 0.000 0.252 352 Y C 1.968 177.913 175.900 0.075 0.000 1.145 352 Y CA 0.066 58.230 58.100 0.106 0.000 1.204 352 Y CB -0.265 38.244 38.460 0.083 0.000 1.403 352 Y HN -0.050 nan 8.280 nan 0.000 0.462 353 Q N 0.441 120.120 119.800 -0.200 0.000 2.197 353 Q HA -0.234 4.106 4.340 -0.001 0.000 0.207 353 Q C -0.083 175.682 176.000 -0.391 0.000 0.984 353 Q CA 2.093 57.673 55.803 -0.372 0.000 0.869 353 Q CB -0.294 28.400 28.738 -0.073 0.000 0.906 353 Q HN 0.715 nan 8.270 nan 0.000 0.426 354 H N -1.235 117.748 119.070 -0.145 0.000 2.452 354 H HA 0.290 4.845 4.556 -0.001 0.000 0.240 354 H C 0.785 176.105 175.328 -0.014 0.000 1.498 354 H CA 0.411 56.415 56.048 -0.074 0.000 1.142 354 H CB 0.469 30.214 29.762 -0.028 0.000 1.599 354 H HN 0.515 nan 8.280 nan 0.000 0.527 355 G N 0.754 109.509 108.800 -0.075 0.000 2.693 355 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.240 355 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.240 355 G C 0.616 175.568 174.900 0.087 0.000 1.102 355 G CA 0.586 45.669 45.100 -0.030 0.000 0.694 355 G HN 0.468 nan 8.290 nan 0.000 0.531 356 F N 2.476 122.445 119.950 0.031 0.000 2.650 356 F HA 0.246 4.772 4.527 -0.001 0.000 0.355 356 F C 1.436 177.310 175.800 0.123 0.000 1.163 356 F CA 0.610 58.649 58.000 0.064 0.000 1.374 356 F CB 0.338 39.360 39.000 0.036 0.000 1.065 356 F HN 0.356 nan 8.300 nan 0.000 0.616 357 H N 6.410 125.505 119.070 0.041 0.000 2.864 357 H HA 0.133 4.689 4.556 -0.001 0.000 0.281 357 H C -1.950 173.517 175.328 0.231 0.000 1.093 357 H CA -1.660 54.449 56.048 0.102 0.000 1.453 357 H CB 0.901 30.651 29.762 -0.020 0.000 1.462 357 H HN 0.344 nan 8.280 nan 0.000 0.480 358 P HA -0.241 nan 4.420 nan 0.000 0.219 358 P C 1.117 178.303 177.300 -0.190 0.000 1.158 358 P CA 2.055 65.132 63.100 -0.038 0.000 0.895 358 P CB -0.011 31.716 31.700 0.044 0.000 0.792 359 S N -1.433 113.966 115.700 -0.502 0.000 3.227 359 S HA 0.099 4.569 4.470 -0.001 0.000 0.249 359 S C 0.051 174.539 174.600 -0.188 0.000 1.322 359 S CA -0.165 57.875 58.200 -0.266 0.000 1.253 359 S CB -1.479 61.642 63.200 -0.132 0.000 1.076 359 S HN -0.018 nan 8.310 nan 0.000 0.471 360 T N 1.412 115.894 114.554 -0.120 0.000 2.863 360 T HA 0.483 4.833 4.350 -0.001 0.000 0.285 360 T C -0.043 174.535 174.700 -0.202 0.000 1.009 360 T CA -0.666 61.405 62.100 -0.048 0.000 0.989 360 T CB 1.684 70.700 68.868 0.247 0.000 1.004 360 T HN 0.188 nan 8.240 nan 0.000 0.455 361 V N 1.493 121.177 119.914 -0.383 0.000 2.811 361 V HA 0.177 4.297 4.120 -0.001 0.000 0.302 361 V C 0.254 176.101 176.094 -0.413 0.000 1.063 361 V CA -0.380 61.555 62.300 -0.608 0.000 1.088 361 V CB 0.597 31.844 31.823 -0.959 0.000 0.982 361 V HN 1.153 nan 8.190 nan 0.000 0.485 362 C N 4.370 123.432 119.300 -0.397 0.000 3.495 362 C HA 0.362 4.821 4.460 -0.001 0.000 0.201 362 C C 0.331 175.113 174.990 -0.347 0.000 1.408 362 C CA -1.355 57.442 59.018 -0.368 0.000 1.367 362 C CB -1.280 26.267 27.740 -0.322 0.000 1.845 362 C HN 0.982 nan 8.230 nan 0.000 0.500 363 K N 1.669 121.809 120.400 -0.432 0.000 2.461 363 K HA -0.145 4.175 4.320 -0.001 0.000 0.252 363 K C -0.460 175.963 176.600 -0.296 0.000 1.035 363 K CA 1.110 57.125 56.287 -0.454 0.000 1.122 363 K CB 0.163 32.462 32.500 -0.334 0.000 0.739 363 K HN 0.741 nan 8.250 nan 0.000 0.452 364 I N 6.635 127.043 120.570 -0.270 0.000 2.854 364 I HA 0.146 4.315 4.170 -0.001 0.000 0.280 364 I C -2.287 173.767 176.117 -0.105 0.000 1.482 364 I CA -1.901 59.311 61.300 -0.147 0.000 0.884 364 I CB 1.370 39.311 38.000 -0.099 0.000 1.600 364 I HN 0.458 nan 8.210 nan 0.000 0.585 365 P HA 0.065 nan 4.420 nan 0.000 0.271 365 P C -2.320 174.973 177.300 -0.012 0.000 1.233 365 P CA -0.543 62.530 63.100 -0.044 0.000 0.795 365 P CB -0.338 31.337 31.700 -0.041 0.000 0.936 366 P HA -0.143 nan 4.420 nan 0.000 0.271 366 P C 1.169 178.482 177.300 0.020 0.000 1.212 366 P CA 1.600 64.719 63.100 0.030 0.000 0.788 366 P CB -0.164 31.560 31.700 0.040 0.000 0.865 367 G N -0.211 108.607 108.800 0.029 0.000 2.317 367 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.265 367 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.265 367 G C 0.495 175.404 174.900 0.015 0.000 0.983 367 G CA 0.508 45.620 45.100 0.021 0.000 0.641 367 G HN 0.834 nan 8.290 nan 0.000 0.556 368 C N 2.019 121.325 119.300 0.010 0.000 2.373 368 C HA 0.733 5.193 4.460 -0.001 0.000 0.354 368 C C 1.374 176.373 174.990 0.016 0.000 1.249 368 C CA 0.046 59.065 59.018 0.001 0.000 1.784 368 C CB -0.226 27.501 27.740 -0.021 0.000 2.408 368 C HN 0.497 nan 8.230 nan 0.000 0.542 369 S N 2.915 118.632 115.700 0.029 0.000 2.617 369 S HA 0.646 5.115 4.470 -0.001 0.000 0.259 369 S C -0.203 174.423 174.600 0.043 0.000 1.301 369 S CA -0.216 58.021 58.200 0.063 0.000 0.984 369 S CB 0.820 64.070 63.200 0.083 0.000 0.954 369 S HN 0.837 nan 8.310 nan 0.000 0.572 370 L N 1.893 123.160 121.223 0.074 0.000 2.342 370 L HA 0.219 4.558 4.340 -0.001 0.000 0.272 370 L C -0.510 176.383 176.870 0.038 0.000 1.398 370 L CA -0.051 54.803 54.840 0.023 0.000 0.651 370 L CB 0.046 42.085 42.059 -0.033 0.000 0.902 370 L HN 0.691 nan 8.230 nan 0.000 0.525 371 K N 1.221 121.679 120.400 0.098 0.000 2.475 371 K HA -0.128 4.191 4.320 -0.001 0.000 0.259 371 K C 1.141 177.704 176.600 -0.061 0.000 1.029 371 K CA 1.550 57.815 56.287 -0.037 0.000 1.137 371 K CB 0.291 32.630 32.500 -0.268 0.000 0.774 371 K HN 0.651 nan 8.250 nan 0.000 0.475 372 I N 1.375 121.933 120.570 -0.019 0.000 4.070 372 I HA 0.326 4.495 4.170 -0.001 0.000 0.328 372 I C -0.025 176.198 176.117 0.177 0.000 1.298 372 I CA -0.397 60.947 61.300 0.073 0.000 1.173 372 I CB 0.218 38.287 38.000 0.116 0.000 1.051 372 I HN 0.407 nan 8.210 nan 0.000 0.409 373 F N 1.947 121.863 119.950 -0.057 0.000 2.665 373 F HA 0.473 5.000 4.527 -0.000 0.000 0.308 373 F C -1.688 174.087 175.800 -0.041 0.000 1.112 373 F CA -0.758 57.232 58.000 -0.017 0.000 0.972 373 F CB 1.665 40.680 39.000 0.025 0.000 1.295 373 F HN 0.018 nan 8.300 nan 0.000 0.440 374 N N 3.790 122.209 118.700 -0.469 0.000 2.336 374 N HA 0.231 4.971 4.740 -0.001 0.000 0.290 374 N C -1.031 174.341 175.510 -0.229 0.000 1.058 374 N CA -0.494 52.429 53.050 -0.212 0.000 0.865 374 N CB 1.760 40.138 38.487 -0.183 0.000 1.581 374 N HN 0.666 nan 8.380 nan 0.000 0.480 375 N N 1.752 120.490 118.700 0.063 0.000 2.409 375 N HA -0.036 4.703 4.740 -0.001 0.000 0.179 375 N C 1.240 176.749 175.510 -0.003 0.000 1.032 375 N CA 0.956 54.084 53.050 0.130 0.000 0.898 375 N CB 0.162 38.792 38.487 0.237 0.000 0.971 375 N HN 0.629 nan 8.380 nan 0.000 0.441 376 Q N 0.290 120.073 119.800 -0.027 0.000 2.049 376 Q HA -0.112 4.228 4.340 -0.001 0.000 0.198 376 Q C 1.391 177.361 176.000 -0.051 0.000 0.971 376 Q CA 1.020 56.794 55.803 -0.048 0.000 0.833 376 Q CB -0.081 28.636 28.738 -0.034 0.000 0.896 376 Q HN 0.210 nan 8.270 nan 0.000 0.434 377 E N -0.113 120.049 120.200 -0.062 0.000 2.448 377 E HA -0.179 4.171 4.350 -0.001 0.000 0.203 377 E C 0.897 177.513 176.600 0.027 0.000 1.046 377 E CA 0.975 57.349 56.400 -0.044 0.000 0.871 377 E CB -0.076 29.559 29.700 -0.108 0.000 0.790 377 E HN 0.357 nan 8.360 nan 0.000 0.545 378 F N -1.145 118.695 119.950 -0.183 0.000 2.482 378 F HA 0.315 4.841 4.527 -0.001 0.000 0.278 378 F C 2.032 177.716 175.800 -0.193 0.000 0.969 378 F CA 0.533 58.449 58.000 -0.140 0.000 1.223 378 F CB -0.370 38.604 39.000 -0.044 0.000 1.140 378 F HN 0.037 nan 8.300 nan 0.000 0.672 379 A N -0.040 122.646 122.820 -0.224 0.000 2.245 379 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 379 A C 1.694 179.126 177.584 -0.253 0.000 1.171 379 A CA 1.871 53.673 52.037 -0.391 0.000 0.688 379 A CB -0.661 18.073 19.000 -0.442 0.000 0.781 379 A HN 0.667 nan 8.150 nan 0.000 0.479 380 Q N -1.391 118.294 119.800 -0.192 0.000 2.387 380 Q HA 0.218 4.557 4.340 -0.001 0.000 0.208 380 Q C 1.515 177.422 176.000 -0.155 0.000 0.935 380 Q CA 0.038 55.760 55.803 -0.135 0.000 0.891 380 Q CB -0.100 28.590 28.738 -0.080 0.000 1.007 380 Q HN 0.432 nan 8.270 nan 0.000 0.548 381 L N 1.316 122.433 121.223 -0.176 0.000 2.447 381 L HA -0.143 4.196 4.340 -0.001 0.000 0.225 381 L C 2.059 178.760 176.870 -0.281 0.000 1.148 381 L CA 1.049 55.773 54.840 -0.193 0.000 0.808 381 L CB -0.741 41.213 42.059 -0.175 0.000 0.928 381 L HN 0.295 nan 8.230 nan 0.000 0.448 382 L N -0.552 120.453 121.223 -0.363 0.000 2.022 382 L HA -0.078 4.262 4.340 -0.001 0.000 0.204 382 L C 2.504 179.267 176.870 -0.178 0.000 1.076 382 L CA 1.688 56.326 54.840 -0.337 0.000 0.749 382 L CB -0.710 41.116 42.059 -0.389 0.000 0.903 382 L HN 0.031 nan 8.230 nan 0.000 0.439 383 S N -0.802 114.812 115.700 -0.142 0.000 2.447 383 S HA -0.154 4.316 4.470 -0.001 0.000 0.233 383 S C 1.791 176.348 174.600 -0.071 0.000 1.006 383 S CA 0.678 58.827 58.200 -0.085 0.000 0.957 383 S CB -0.211 62.949 63.200 -0.066 0.000 0.773 383 S HN 0.477 nan 8.310 nan 0.000 0.507 384 Q N 0.727 120.477 119.800 -0.083 0.000 2.226 384 Q HA -0.081 4.258 4.340 -0.001 0.000 0.204 384 Q C 1.651 177.617 176.000 -0.056 0.000 0.975 384 Q CA 1.459 57.225 55.803 -0.061 0.000 0.866 384 Q CB -0.059 28.642 28.738 -0.060 0.000 0.915 384 Q HN 0.648 nan 8.270 nan 0.000 0.440 385 S N -1.938 113.718 115.700 -0.074 0.000 2.730 385 S HA 0.161 4.631 4.470 -0.001 0.000 0.244 385 S C 1.368 175.946 174.600 -0.036 0.000 1.022 385 S CA -0.385 57.783 58.200 -0.054 0.000 1.014 385 S CB 0.561 63.719 63.200 -0.070 0.000 0.963 385 S HN 0.005 nan 8.310 nan 0.000 0.540 386 V N 3.544 123.433 119.914 -0.043 0.000 2.270 386 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 386 V C 1.974 178.055 176.094 -0.021 0.000 1.043 386 V CA 2.449 64.730 62.300 -0.032 0.000 1.014 386 V CB -0.959 30.843 31.823 -0.036 0.000 0.645 386 V HN 0.782 nan 8.190 nan 0.000 0.447 387 N N 0.331 119.019 118.700 -0.020 0.000 2.461 387 N HA -0.048 4.691 4.740 -0.001 0.000 0.188 387 N C 1.071 176.581 175.510 -0.001 0.000 1.134 387 N CA 0.581 53.624 53.050 -0.013 0.000 0.878 387 N CB -0.250 38.229 38.487 -0.013 0.000 0.972 387 N HN 0.478 nan 8.380 nan 0.000 0.456 388 N N -0.319 118.384 118.700 0.005 0.000 2.395 388 N HA 0.200 4.940 4.740 -0.001 0.000 0.175 388 N C 0.585 176.117 175.510 0.037 0.000 1.029 388 N CA 0.807 53.867 53.050 0.016 0.000 0.897 388 N CB 0.526 39.020 38.487 0.012 0.000 0.991 388 N HN 0.357 nan 8.380 nan 0.000 0.441 389 G N -1.619 107.212 108.800 0.052 0.000 2.324 389 G HA2 0.050 4.010 3.960 -0.001 0.000 0.293 389 G HA3 0.050 4.010 3.960 -0.001 0.000 0.293 389 G C -0.480 174.517 174.900 0.162 0.000 1.297 389 G CA -0.756 44.402 45.100 0.096 0.000 0.853 389 G HN 0.096 nan 8.290 nan 0.000 0.535 390 F N -0.138 119.836 119.950 0.039 0.000 2.104 390 F HA 0.165 4.692 4.527 -0.001 0.000 0.288 390 F C 2.622 178.482 175.800 0.100 0.000 1.107 390 F CA 1.426 59.457 58.000 0.051 0.000 1.208 390 F CB 0.294 39.311 39.000 0.028 0.000 1.033 390 F HN 0.659 nan 8.300 nan 0.000 0.478 391 E N 0.374 120.757 120.200 0.304 0.000 2.219 391 E HA -0.261 4.088 4.350 -0.001 0.000 0.198 391 E C 1.971 178.688 176.600 0.195 0.000 0.998 391 E CA 0.969 57.487 56.400 0.197 0.000 0.818 391 E CB -0.098 29.667 29.700 0.107 0.000 0.741 391 E HN 0.496 nan 8.360 nan 0.000 0.477 392 A N 0.023 122.949 122.820 0.177 0.000 1.872 392 A HA -0.104 4.215 4.320 -0.001 0.000 0.214 392 A C 2.273 179.924 177.584 0.112 0.000 1.187 392 A CA 1.320 53.424 52.037 0.111 0.000 0.614 392 A CB -0.426 18.622 19.000 0.080 0.000 0.826 392 A HN 0.280 nan 8.150 nan 0.000 0.442 393 V N -1.566 118.446 119.914 0.163 0.000 3.052 393 V HA -0.051 4.069 4.120 -0.001 0.000 0.254 393 V C 1.939 178.174 176.094 0.235 0.000 1.100 393 V CA 1.224 63.610 62.300 0.144 0.000 1.112 393 V CB -0.543 31.344 31.823 0.107 0.000 0.738 393 V HN 0.667 nan 8.190 nan 0.000 0.469 394 Y N 0.028 120.428 120.300 0.166 0.000 2.651 394 Y HA -0.091 4.459 4.550 -0.001 0.000 0.296 394 Y C 2.339 178.302 175.900 0.105 0.000 1.150 394 Y CA 1.262 59.450 58.100 0.147 0.000 1.348 394 Y CB 0.386 38.917 38.460 0.119 0.000 0.983 394 Y HN 0.307 nan 8.280 nan 0.000 0.555 395 E N 0.304 120.520 120.200 0.027 0.000 2.318 395 E HA -0.044 4.305 4.350 -0.001 0.000 0.193 395 E C 1.928 178.525 176.600 -0.004 0.000 0.998 395 E CA 0.303 56.663 56.400 -0.068 0.000 0.859 395 E CB 0.033 29.721 29.700 -0.020 0.000 0.812 395 E HN 0.573 nan 8.360 nan 0.000 0.492 396 L N 0.789 122.053 121.223 0.067 0.000 2.549 396 L HA -0.118 4.222 4.340 -0.001 0.000 0.230 396 L C 2.173 179.176 176.870 0.220 0.000 1.162 396 L CA 0.647 55.578 54.840 0.152 0.000 0.834 396 L CB -0.805 41.330 42.059 0.126 0.000 0.947 396 L HN 0.072 nan 8.230 nan 0.000 0.452 397 T N 0.429 115.054 114.554 0.118 0.000 2.570 397 T HA -0.253 4.096 4.350 -0.001 0.000 0.266 397 T C 1.864 176.616 174.700 0.087 0.000 1.071 397 T CA 1.667 63.825 62.100 0.097 0.000 1.172 397 T CB -0.143 68.696 68.868 -0.048 0.000 0.864 397 T HN 0.367 nan 8.240 nan 0.000 0.421 398 K N 0.559 120.978 120.400 0.031 0.000 2.173 398 K HA -0.104 4.216 4.320 -0.001 0.000 0.207 398 K C 2.331 178.979 176.600 0.080 0.000 1.046 398 K CA 1.166 57.476 56.287 0.038 0.000 0.929 398 K CB -0.240 32.269 32.500 0.014 0.000 0.720 398 K HN 0.313 nan 8.250 nan 0.000 0.453 399 M N 0.118 119.806 119.600 0.147 0.000 2.213 399 M HA -0.148 4.331 4.480 -0.001 0.000 0.263 399 M C 1.932 178.300 176.300 0.113 0.000 1.062 399 M CA 1.267 56.695 55.300 0.214 0.000 1.105 399 M CB -0.562 32.294 32.600 0.426 0.000 1.385 399 M HN 0.265 nan 8.290 nan 0.000 0.417 400 C N -0.137 119.180 119.300 0.028 0.000 2.576 400 C HA 0.069 4.528 4.460 -0.001 0.000 0.267 400 C C 1.162 176.072 174.990 -0.134 0.000 1.364 400 C CA -0.005 58.928 59.018 -0.143 0.000 1.723 400 C CB -1.134 26.579 27.740 -0.044 0.000 1.778 400 C HN 0.323 nan 8.230 nan 0.000 0.572 401 T N 2.214 116.717 114.554 -0.085 0.000 2.874 401 T HA 0.480 4.830 4.350 -0.001 0.000 0.321 401 T C -0.228 174.414 174.700 -0.097 0.000 1.075 401 T CA 0.214 62.206 62.100 -0.181 0.000 0.966 401 T CB 0.294 69.050 68.868 -0.186 0.000 1.001 401 T HN 0.191 nan 8.240 nan 0.000 0.476 402 I N 4.740 125.254 120.570 -0.093 0.000 2.304 402 I HA 0.375 4.544 4.170 -0.001 0.000 0.291 402 I C 0.813 176.957 176.117 0.044 0.000 1.018 402 I CA -0.983 60.323 61.300 0.010 0.000 1.260 402 I CB 0.716 38.738 38.000 0.036 0.000 1.390 402 I HN 0.286 nan 8.210 nan 0.000 0.475 403 R N 7.082 127.637 120.500 0.093 0.000 2.574 403 R HA 0.786 5.126 4.340 -0.001 0.000 0.266 403 R C -0.350 176.085 176.300 0.226 0.000 1.157 403 R CA -0.668 55.522 56.100 0.151 0.000 1.187 403 R CB 0.972 31.277 30.300 0.007 0.000 1.179 403 R HN 0.802 nan 8.270 nan 0.000 0.600 404 M N -2.345 117.422 119.600 0.279 0.000 2.439 404 M HA 0.212 4.692 4.480 -0.001 0.000 0.281 404 M C -1.576 174.938 176.300 0.357 0.000 1.011 404 M CA -0.407 55.094 55.300 0.335 0.000 0.869 404 M CB 1.758 34.483 32.600 0.208 0.000 1.922 404 M HN 0.410 nan 8.290 nan 0.000 0.530 405 S N 1.986 117.951 115.700 0.442 0.000 2.654 405 S HA 0.874 5.344 4.470 -0.001 0.000 0.283 405 S C -1.400 173.360 174.600 0.267 0.000 1.180 405 S CA -0.440 57.978 58.200 0.364 0.000 1.021 405 S CB 0.863 64.215 63.200 0.253 0.000 1.018 405 S HN 0.541 nan 8.310 nan 0.000 0.532 406 F N 3.388 123.454 119.950 0.194 0.000 2.458 406 F HA 0.480 5.007 4.527 -0.001 0.000 0.336 406 F C 1.052 176.915 175.800 0.104 0.000 1.114 406 F CA -0.254 57.852 58.000 0.177 0.000 0.987 406 F CB 1.395 40.492 39.000 0.162 0.000 1.130 406 F HN 0.511 nan 8.300 nan 0.000 0.458 407 V N 0.026 120.103 119.914 0.273 0.000 0.672 407 V HA -0.429 3.691 4.120 -0.001 0.000 0.092 407 V C 0.757 176.865 176.094 0.023 0.000 1.066 407 V CA 0.951 63.361 62.300 0.184 0.000 3.159 407 V CB -1.483 30.443 31.823 0.172 0.000 0.346 407 V HN 0.745 nan 8.190 nan 0.000 0.322 408 K N 1.584 121.931 120.400 -0.088 0.000 2.230 408 K HA 0.486 4.805 4.320 -0.001 0.000 0.253 408 K C 0.170 176.309 176.600 -0.769 0.000 1.008 408 K CA 0.599 56.744 56.287 -0.236 0.000 0.910 408 K CB 0.507 32.952 32.500 -0.091 0.000 0.994 408 K HN 0.835 nan 8.250 nan 0.000 0.495 409 G N 0.702 109.050 108.800 -0.753 0.000 2.453 409 G HA2 0.544 4.503 3.960 -0.001 0.000 0.323 409 G HA3 0.544 4.503 3.960 -0.001 0.000 0.323 409 G C -1.738 172.835 174.900 -0.545 0.000 1.198 409 G CA -0.762 43.539 45.100 -1.332 0.000 0.959 409 G HN 0.761 nan 8.290 nan 0.000 0.482 410 W N 0.482 121.385 121.300 -0.660 0.000 3.029 410 W HA 0.737 5.396 4.660 -0.000 0.000 0.339 410 W C 0.147 176.644 176.519 -0.038 0.000 1.198 410 W CA -0.870 56.321 57.345 -0.258 0.000 1.148 410 W CB 1.313 30.613 29.460 -0.266 0.000 1.451 410 W HN 1.720 nan 8.180 nan 0.000 0.564 411 G N 1.080 109.854 108.800 -0.044 0.000 3.039 411 G HA2 0.402 4.361 3.960 -0.001 0.000 0.686 411 G HA3 0.402 4.361 3.960 -0.001 0.000 0.686 411 G C -0.042 174.914 174.900 0.094 0.000 1.066 411 G CA -0.364 44.663 45.100 -0.121 0.000 0.774 411 G HN 2.045 nan 8.290 nan 0.000 0.591 412 A N 1.037 123.905 122.820 0.080 0.000 2.488 412 A HA 0.393 4.713 4.320 -0.001 0.000 0.285 412 A C 1.198 178.832 177.584 0.084 0.000 1.059 412 A CA 2.486 54.573 52.037 0.083 0.000 0.977 412 A CB -0.533 18.511 19.000 0.073 0.000 0.908 412 A HN 2.156 nan 8.150 nan 0.000 0.514 413 E N 0.120 120.363 120.200 0.071 0.000 1.065 413 E HA 0.002 4.351 4.350 -0.001 0.000 0.202 413 E C -0.700 175.685 176.600 -0.359 0.000 0.902 413 E CA 0.220 56.567 56.400 -0.089 0.000 0.809 413 E CB -0.332 29.401 29.700 0.054 0.000 4.927 413 E HN 0.760 nan 8.360 nan 0.000 0.555 414 Y N -1.662 118.671 120.300 0.055 0.000 2.677 414 Y HA 0.383 4.933 4.550 -0.000 0.000 0.334 414 Y C 0.686 176.651 175.900 0.108 0.000 1.154 414 Y CA -0.739 57.420 58.100 0.100 0.000 1.070 414 Y CB 0.584 39.121 38.460 0.128 0.000 1.294 414 Y HN 0.009 nan 8.280 nan 0.000 0.475 415 H N 0.179 119.379 119.070 0.216 0.000 2.495 415 H HA 0.198 4.754 4.556 -0.001 0.000 0.287 415 H C -0.046 175.358 175.328 0.127 0.000 1.033 415 H CA 0.804 56.930 56.048 0.130 0.000 1.307 415 H CB 0.388 30.207 29.762 0.095 0.000 1.401 415 H HN 0.299 nan 8.280 nan 0.000 0.555 416 R N 1.011 121.609 120.500 0.163 0.000 2.216 416 R HA 0.070 4.409 4.340 -0.001 0.000 0.332 416 R C 0.422 176.798 176.300 0.127 0.000 1.056 416 R CA -0.249 55.907 56.100 0.093 0.000 0.901 416 R CB 1.097 31.463 30.300 0.111 0.000 1.039 416 R HN 0.451 nan 8.270 nan 0.000 0.456 417 Q N 0.765 120.607 119.800 0.069 0.000 2.304 417 Q HA 0.048 4.388 4.340 -0.001 0.000 0.204 417 Q C -0.253 175.877 176.000 0.216 0.000 0.936 417 Q CA 0.961 56.838 55.803 0.123 0.000 0.878 417 Q CB 0.449 29.210 28.738 0.038 0.000 0.983 417 Q HN 0.547 nan 8.270 nan 0.000 0.516 418 D N 1.332 121.768 120.400 0.059 0.000 2.277 418 D HA 0.008 4.648 4.640 -0.001 0.000 0.249 418 D C 1.068 177.147 176.300 -0.369 0.000 1.134 418 D CA -0.087 53.860 54.000 -0.089 0.000 0.863 418 D CB 2.420 43.148 40.800 -0.120 0.000 1.143 418 D HN -0.199 nan 8.370 nan 0.000 0.458 419 V N 3.323 122.678 119.914 -0.931 0.000 2.688 419 V HA -0.250 3.870 4.120 -0.001 0.000 0.256 419 V C 2.027 177.383 176.094 -1.231 0.000 1.084 419 V CA 2.605 63.845 62.300 -1.766 0.000 1.103 419 V CB -0.749 29.516 31.823 -2.596 0.000 0.688 419 V HN 0.781 nan 8.190 nan 0.000 0.480 420 T N -3.129 110.981 114.554 -0.740 0.000 3.139 420 T HA -0.070 4.280 4.350 -0.001 0.000 0.267 420 T C 1.691 176.299 174.700 -0.153 0.000 1.164 420 T CA 1.392 63.312 62.100 -0.299 0.000 1.075 420 T CB -0.302 68.488 68.868 -0.131 0.000 0.904 420 T HN 0.523 nan 8.240 nan 0.000 0.540 421 S N 1.247 116.812 115.700 -0.225 0.000 2.427 421 S HA 0.093 4.562 4.470 -0.001 0.000 0.224 421 S C 1.340 175.894 174.600 -0.078 0.000 1.047 421 S CA 0.524 58.664 58.200 -0.099 0.000 0.953 421 S CB -0.228 62.934 63.200 -0.063 0.000 0.824 421 S HN 0.885 nan 8.310 nan 0.000 0.502 422 T N 2.318 116.770 114.554 -0.170 0.000 2.946 422 T HA 0.077 4.427 4.350 -0.001 0.000 0.312 422 T C -2.038 172.696 174.700 0.057 0.000 1.066 422 T CA -0.989 61.054 62.100 -0.095 0.000 1.138 422 T CB 0.668 69.418 68.868 -0.197 0.000 1.014 422 T HN -0.017 nan 8.240 nan 0.000 0.544 423 P HA 0.235 nan 4.420 nan 0.000 0.224 423 P C -0.226 177.149 177.300 0.125 0.000 1.157 423 P CA 0.036 63.190 63.100 0.090 0.000 0.799 423 P CB 0.197 31.939 31.700 0.069 0.000 0.809 424 C N 0.683 120.109 119.300 0.210 0.000 2.516 424 C HA 0.642 5.101 4.460 -0.001 0.000 0.338 424 C C -0.913 174.350 174.990 0.455 0.000 1.132 424 C CA -0.762 58.407 59.018 0.253 0.000 1.310 424 C CB 0.886 28.769 27.740 0.238 0.000 1.898 424 C HN 0.394 nan 8.230 nan 0.000 0.452 425 W N 2.807 124.203 121.300 0.161 0.000 3.005 425 W HA 0.821 5.481 4.660 -0.000 0.000 0.343 425 W C -1.753 174.950 176.519 0.307 0.000 1.243 425 W CA -1.311 56.168 57.345 0.223 0.000 1.186 425 W CB 0.545 29.959 29.460 -0.077 0.000 1.453 425 W HN 0.763 nan 8.180 nan 0.000 0.575 426 I N -0.834 120.043 120.570 0.512 0.000 3.002 426 I HA 0.771 4.941 4.170 -0.001 0.000 0.310 426 I C -1.226 175.091 176.117 0.333 0.000 1.087 426 I CA -1.025 60.475 61.300 0.333 0.000 1.017 426 I CB 2.697 40.925 38.000 0.380 0.000 1.226 426 I HN 0.539 nan 8.210 nan 0.000 0.443 427 E N 3.456 123.790 120.200 0.223 0.000 2.241 427 E HA 0.557 4.907 4.350 -0.001 0.000 0.263 427 E C -1.707 174.916 176.600 0.038 0.000 0.882 427 E CA -0.693 55.800 56.400 0.153 0.000 0.769 427 E CB 2.169 31.984 29.700 0.191 0.000 1.185 427 E HN 0.628 nan 8.360 nan 0.000 0.415 428 I N 4.206 124.729 120.570 -0.078 0.000 2.339 428 I HA 0.288 4.458 4.170 -0.001 0.000 0.290 428 I C -0.802 175.165 176.117 -0.251 0.000 0.994 428 I CA -0.836 60.407 61.300 -0.097 0.000 1.191 428 I CB 1.136 39.106 38.000 -0.050 0.000 1.343 428 I HN 0.545 nan 8.210 nan 0.000 0.458 429 H N 6.007 125.063 119.070 -0.023 0.000 2.541 429 H HA 0.390 4.946 4.556 -0.000 0.000 0.316 429 H C -0.785 174.522 175.328 -0.035 0.000 1.043 429 H CA -0.724 55.336 56.048 0.020 0.000 1.232 429 H CB 1.130 30.969 29.762 0.128 0.000 1.406 429 H HN 0.246 nan 8.280 nan 0.000 0.469 430 L N 4.002 125.219 121.223 -0.010 0.000 2.260 430 L HA 0.160 4.499 4.340 -0.001 0.000 0.289 430 L C 1.245 178.196 176.870 0.135 0.000 1.057 430 L CA 0.266 55.067 54.840 -0.064 0.000 0.811 430 L CB 0.010 41.911 42.059 -0.264 0.000 1.184 430 L HN 0.875 nan 8.230 nan 0.000 0.429 431 H N 2.520 121.584 119.070 -0.010 0.000 2.403 431 H HA -0.061 4.494 4.556 -0.001 0.000 0.298 431 H C 1.821 177.183 175.328 0.057 0.000 1.059 431 H CA 0.694 56.761 56.048 0.031 0.000 1.363 431 H CB 0.562 30.340 29.762 0.027 0.000 1.410 431 H HN 0.872 nan 8.280 nan 0.000 0.528 432 G N 2.252 111.169 108.800 0.193 0.000 2.586 432 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 432 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 432 G C -0.754 174.386 174.900 0.399 0.000 1.216 432 G CA 0.859 46.050 45.100 0.153 0.000 0.786 432 G HN 0.317 nan 8.290 nan 0.000 0.583 433 P HA -0.083 nan 4.420 nan 0.000 0.217 433 P C 2.025 179.624 177.300 0.498 0.000 1.148 433 P CA 0.871 64.293 63.100 0.537 0.000 0.834 433 P CB -0.128 31.476 31.700 -0.159 0.000 0.783 434 L N -1.474 119.926 121.223 0.294 0.000 2.072 434 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 434 L C 2.768 179.772 176.870 0.222 0.000 1.079 434 L CA 1.407 56.389 54.840 0.237 0.000 0.752 434 L CB -0.791 41.350 42.059 0.136 0.000 0.906 434 L HN -0.048 nan 8.230 nan 0.000 0.436 435 Q N -0.593 119.310 119.800 0.173 0.000 2.020 435 Q HA -0.237 4.102 4.340 -0.001 0.000 0.202 435 Q C 2.188 178.293 176.000 0.176 0.000 0.982 435 Q CA 1.943 57.803 55.803 0.095 0.000 0.838 435 Q CB -0.156 28.567 28.738 -0.025 0.000 0.899 435 Q HN 0.405 nan 8.270 nan 0.000 0.423 436 W N 0.337 121.736 121.300 0.166 0.000 2.302 436 W HA -0.270 4.390 4.660 -0.000 0.000 0.320 436 W C 2.079 178.694 176.519 0.160 0.000 1.241 436 W CA 1.149 58.600 57.345 0.176 0.000 1.264 436 W CB -1.046 28.571 29.460 0.261 0.000 1.154 436 W HN 0.333 nan 8.180 nan 0.000 0.483 437 L N 1.132 122.632 121.223 0.461 0.000 2.083 437 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 437 L C 1.925 178.931 176.870 0.228 0.000 1.083 437 L CA 2.694 57.725 54.840 0.318 0.000 0.752 437 L CB -1.485 40.786 42.059 0.353 0.000 0.899 437 L HN -0.092 nan 8.230 nan 0.000 0.433 438 D N -0.776 119.745 120.400 0.201 0.000 2.097 438 D HA -0.227 4.412 4.640 -0.001 0.000 0.195 438 D C 1.994 178.361 176.300 0.112 0.000 0.989 438 D CA 1.277 55.361 54.000 0.140 0.000 0.827 438 D CB 0.091 40.953 40.800 0.102 0.000 0.966 438 D HN 0.128 nan 8.370 nan 0.000 0.456 439 K N -0.373 120.095 120.400 0.115 0.000 2.283 439 K HA -0.008 4.311 4.320 -0.001 0.000 0.202 439 K C 1.918 178.565 176.600 0.077 0.000 1.048 439 K CA 0.303 56.642 56.287 0.086 0.000 0.948 439 K CB -0.275 32.279 32.500 0.091 0.000 0.742 439 K HN 0.106 nan 8.250 nan 0.000 0.458 440 V N 0.568 120.542 119.914 0.099 0.000 2.255 440 V HA -0.190 3.930 4.120 -0.001 0.000 0.243 440 V C 2.043 178.154 176.094 0.027 0.000 1.038 440 V CA 1.478 63.817 62.300 0.064 0.000 1.008 440 V CB -0.391 31.480 31.823 0.079 0.000 0.645 440 V HN 0.180 nan 8.190 nan 0.000 0.449 441 L N 0.756 122.019 121.223 0.066 0.000 2.127 441 L HA -0.169 4.171 4.340 -0.001 0.000 0.211 441 L C 2.521 179.395 176.870 0.006 0.000 1.089 441 L CA 1.985 56.859 54.840 0.057 0.000 0.757 441 L CB -0.974 41.184 42.059 0.164 0.000 0.899 441 L HN 0.569 nan 8.230 nan 0.000 0.434 442 T N -3.169 111.400 114.554 0.025 0.000 3.163 442 T HA -0.090 4.260 4.350 -0.001 0.000 0.260 442 T C 0.654 175.341 174.700 -0.020 0.000 1.156 442 T CA 0.423 62.531 62.100 0.014 0.000 1.072 442 T CB -0.257 68.627 68.868 0.026 0.000 0.937 442 T HN 0.371 nan 8.240 nan 0.000 0.528 443 Q N 0.767 120.534 119.800 -0.055 0.000 3.064 443 Q HA 0.654 4.993 4.340 -0.001 0.000 0.258 443 Q C -0.790 175.116 176.000 -0.157 0.000 0.972 443 Q CA -0.118 55.639 55.803 -0.077 0.000 0.761 443 Q CB 1.167 29.878 28.738 -0.045 0.000 1.281 443 Q HN 0.400 nan 8.270 nan 0.000 0.455 444 M N 0.000 119.456 119.600 -0.240 0.000 2.572 444 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 444 M CA 0.000 55.039 55.300 -0.435 0.000 0.988 444 M CB 0.000 32.079 32.600 -0.868 0.000 1.302 444 M HN 0.000 nan 8.290 nan 0.000 0.411