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_A 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 LDKVLTQMGS PHNAISSVS 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 0.000 176.638 176.600 0.063 0.000 1.382 257 E CA 0.000 56.482 56.400 0.136 0.000 0.976 257 E CB 0.000 29.844 29.700 0.240 0.000 0.812 258 P HA 0.372 nan 4.420 nan 0.000 0.292 258 P C 0.148 177.430 177.300 -0.029 0.000 1.283 258 P CA 0.070 63.172 63.100 0.003 0.000 0.835 258 P CB 1.428 33.127 31.700 -0.002 0.000 1.017 259 A N 2.227 124.977 122.820 -0.116 0.000 1.884 259 A HA -0.119 4.204 4.320 0.003 0.000 0.219 259 A C 0.419 177.647 177.584 -0.592 0.000 1.197 259 A CA 1.418 53.219 52.037 -0.394 0.000 0.637 259 A CB -1.037 17.654 19.000 -0.516 0.000 0.827 259 A HN 0.525 nan 8.150 nan 0.000 0.450 260 F N -2.667 117.320 119.950 0.061 0.000 2.563 260 F HA 0.414 4.944 4.527 0.005 0.000 0.316 260 F C 0.975 176.695 175.800 -0.134 0.000 1.076 260 F CA -1.214 56.761 58.000 -0.042 0.000 0.921 260 F CB 1.040 39.948 39.000 -0.154 0.000 1.209 260 F HN 0.447 nan 8.300 nan 0.000 0.462 261 W N 1.036 122.300 121.300 -0.060 0.000 2.770 261 W HA 0.640 5.302 4.660 0.003 0.000 0.256 261 W C -0.596 175.660 176.519 -0.439 0.000 1.291 261 W CA 0.554 57.736 57.345 -0.272 0.000 1.396 261 W CB -0.463 28.799 29.460 -0.330 0.000 1.114 261 W HN 0.480 nan 8.180 nan 0.000 0.637 262 A N 1.275 123.439 122.820 -1.094 0.000 2.612 262 A HA 0.573 4.895 4.320 0.003 0.000 0.293 262 A C -0.907 176.111 177.584 -0.943 0.000 1.075 262 A CA -0.233 51.141 52.037 -1.105 0.000 0.680 262 A CB 1.004 19.215 19.000 -1.316 0.000 1.279 262 A HN 0.220 nan 8.150 nan 0.000 0.411 263 S N -0.040 115.318 115.700 -0.570 0.000 2.536 263 S HA 0.850 5.322 4.470 0.003 0.000 0.287 263 S C -0.885 173.596 174.600 -0.198 0.000 1.101 263 S CA -0.547 57.417 58.200 -0.393 0.000 0.950 263 S CB 1.140 64.183 63.200 -0.262 0.000 1.056 263 S HN 0.742 nan 8.310 nan 0.000 0.481 264 I N 1.612 122.057 120.570 -0.207 0.000 2.466 264 I HA 0.671 4.843 4.170 0.003 0.000 0.289 264 I C -0.139 175.910 176.117 -0.114 0.000 1.026 264 I CA -1.017 60.241 61.300 -0.069 0.000 1.078 264 I CB 1.939 39.942 38.000 0.005 0.000 1.249 264 I HN 0.883 nan 8.210 nan 0.000 0.429 265 A N 5.409 128.161 122.820 -0.114 0.000 2.304 265 A HA 0.600 4.922 4.320 0.003 0.000 0.323 265 A C -1.367 176.000 177.584 -0.360 0.000 1.195 265 A CA -0.385 51.463 52.037 -0.315 0.000 0.826 265 A CB 0.798 19.572 19.000 -0.376 0.000 1.184 265 A HN 0.607 nan 8.150 nan 0.000 0.496 266 Y N 2.337 122.307 120.300 -0.550 0.000 2.308 266 Y HA 0.607 5.159 4.550 0.003 0.000 0.329 266 Y C -1.478 173.961 175.900 -0.768 0.000 1.111 266 Y CA -0.985 56.831 58.100 -0.474 0.000 1.179 266 Y CB 0.575 38.905 38.460 -0.216 0.000 1.201 266 Y HN 0.582 nan 8.280 nan 0.000 0.483 267 Y N 2.892 122.517 120.300 -1.124 0.000 2.499 267 Y HA 0.432 4.984 4.550 0.003 0.000 0.347 267 Y C -0.520 174.694 175.900 -1.144 0.000 0.987 267 Y CA -1.204 56.161 58.100 -1.225 0.000 1.044 267 Y CB 2.001 39.410 38.460 -1.751 0.000 1.245 267 Y HN 0.502 nan 8.280 nan 0.000 0.461 268 E N 4.155 124.073 120.200 -0.470 0.000 2.346 268 E HA 0.493 4.845 4.350 0.003 0.000 0.239 268 E C -0.457 176.152 176.600 0.015 0.000 0.943 268 E CA -0.056 56.222 56.400 -0.202 0.000 0.751 268 E CB 0.733 30.307 29.700 -0.210 0.000 1.241 268 E HN 0.711 nan 8.360 nan 0.000 0.423 269 L N 1.819 123.161 121.223 0.198 0.000 5.414 269 L HA -0.402 3.940 4.340 0.003 0.000 0.053 269 L C -0.016 176.967 176.870 0.189 0.000 3.270 269 L CA 1.714 56.662 54.840 0.180 0.000 1.296 269 L CB -0.926 41.173 42.059 0.067 0.000 3.113 269 L HN 0.550 nan 8.230 nan 0.000 1.031 270 N N -0.321 118.424 118.700 0.075 0.000 2.660 270 N HA 0.443 5.185 4.740 0.003 0.000 0.316 270 N C -0.941 174.600 175.510 0.051 0.000 1.774 270 N CA -0.155 52.922 53.050 0.045 0.000 0.946 270 N CB 1.295 39.782 38.487 0.001 0.000 1.322 270 N HN 0.414 nan 8.380 nan 0.000 0.492 271 C N 1.337 120.680 119.300 0.072 0.000 2.660 271 C HA 0.358 4.820 4.460 0.003 0.000 0.336 271 C C -0.229 174.745 174.990 -0.026 0.000 1.058 271 C CA -0.815 58.215 59.018 0.021 0.000 1.368 271 C CB -0.102 27.618 27.740 -0.033 0.000 1.884 271 C HN 0.449 nan 8.230 nan 0.000 0.454 272 R N 3.191 123.685 120.500 -0.009 0.000 2.494 272 R HA 0.162 4.504 4.340 0.003 0.000 0.291 272 R C -0.474 175.638 176.300 -0.313 0.000 0.953 272 R CA 0.495 56.390 56.100 -0.342 0.000 1.098 272 R CB 0.364 30.495 30.300 -0.281 0.000 0.911 272 R HN 0.600 nan 8.270 nan 0.000 0.407 273 V N 2.673 122.335 119.914 -0.421 0.000 2.444 273 V HA 0.486 4.608 4.120 0.003 0.000 0.294 273 V C 0.681 176.689 176.094 -0.144 0.000 1.022 273 V CA -0.104 62.047 62.300 -0.248 0.000 0.850 273 V CB 1.421 33.071 31.823 -0.289 0.000 0.992 273 V HN 1.080 nan 8.190 nan 0.000 0.426 274 G N 4.662 113.386 108.800 -0.126 0.000 2.888 274 G HA2 -0.158 3.804 3.960 0.003 0.000 0.441 274 G HA3 -0.158 3.804 3.960 0.003 0.000 0.441 274 G C -0.303 174.422 174.900 -0.293 0.000 1.461 274 G CA -0.163 44.845 45.100 -0.155 0.000 0.897 274 G HN 0.780 nan 8.290 nan 0.000 0.547 275 E N -1.444 118.543 120.200 -0.354 0.000 2.421 275 E HA 0.417 4.769 4.350 0.003 0.000 0.253 275 E C 0.353 176.535 176.600 -0.697 0.000 1.277 275 E CA -0.547 55.602 56.400 -0.418 0.000 0.968 275 E CB 0.684 30.201 29.700 -0.305 0.000 1.040 275 E HN 0.409 nan 8.360 nan 0.000 0.512 276 V N 1.669 121.247 119.914 -0.560 0.000 2.465 276 V HA 0.128 4.250 4.120 0.003 0.000 0.279 276 V C -0.575 175.088 176.094 -0.718 0.000 1.045 276 V CA -0.186 61.727 62.300 -0.646 0.000 0.938 276 V CB 0.030 31.556 31.823 -0.495 0.000 0.986 276 V HN 0.365 nan 8.190 nan 0.000 0.467 277 F N 3.532 123.231 119.950 -0.419 0.000 2.394 277 F HA 0.521 5.050 4.527 0.003 0.000 0.340 277 F C 0.415 175.840 175.800 -0.624 0.000 1.105 277 F CA -0.520 57.252 58.000 -0.379 0.000 1.124 277 F CB 0.649 39.498 39.000 -0.251 0.000 1.145 277 F HN 0.498 nan 8.300 nan 0.000 0.505 278 H N 0.504 119.412 119.070 -0.270 0.000 2.492 278 H HA 0.533 5.091 4.556 0.003 0.000 0.345 278 H C -1.011 173.953 175.328 -0.606 0.000 1.136 278 H CA -0.816 54.835 56.048 -0.661 0.000 1.202 278 H CB 1.265 30.270 29.762 -1.262 0.000 1.524 278 H HN 0.574 nan 8.280 nan 0.000 0.506 279 C N 3.278 122.302 119.300 -0.460 0.000 2.258 279 C HA 0.137 4.599 4.460 0.003 0.000 0.321 279 C C 1.182 176.279 174.990 0.179 0.000 1.168 279 C CA -1.059 57.815 59.018 -0.241 0.000 1.531 279 C CB -1.134 26.212 27.740 -0.656 0.000 2.095 279 C HN 0.942 nan 8.230 nan 0.000 0.449 280 N N 1.523 120.499 118.700 0.459 0.000 2.395 280 N HA -0.057 4.685 4.740 0.003 0.000 0.175 280 N C 0.143 175.926 175.510 0.454 0.000 1.029 280 N CA 0.546 53.917 53.050 0.535 0.000 0.897 280 N CB -0.089 38.667 38.487 0.449 0.000 0.991 280 N HN 0.599 nan 8.380 nan 0.000 0.441 281 N N -0.018 118.940 118.700 0.430 0.000 2.473 281 N HA 0.218 4.960 4.740 0.003 0.000 0.291 281 N C -0.355 175.476 175.510 0.534 0.000 1.083 281 N CA -0.555 52.720 53.050 0.376 0.000 0.951 281 N CB 0.816 39.459 38.487 0.261 0.000 1.164 281 N HN -0.045 nan 8.380 nan 0.000 0.480 282 N N 0.192 119.064 118.700 0.286 0.000 2.571 282 N HA -0.024 4.718 4.740 0.003 0.000 0.189 282 N C -0.729 174.938 175.510 0.262 0.000 1.154 282 N CA 0.433 53.513 53.050 0.050 0.000 0.907 282 N CB 0.130 38.532 38.487 -0.142 0.000 0.977 282 N HN 0.323 nan 8.380 nan 0.000 0.449 283 S N 0.489 116.437 115.700 0.413 0.000 2.664 283 S HA 0.417 4.889 4.470 0.003 0.000 0.262 283 S C -0.754 174.113 174.600 0.445 0.000 1.229 283 S CA -0.750 57.757 58.200 0.512 0.000 1.151 283 S CB -0.147 63.321 63.200 0.446 0.000 1.054 283 S HN 0.023 nan 8.310 nan 0.000 0.483 284 V N 3.180 123.385 119.914 0.485 0.000 2.581 284 V HA 0.743 4.865 4.120 0.003 0.000 0.303 284 V C -0.408 175.869 176.094 0.306 0.000 1.041 284 V CA -0.819 61.672 62.300 0.317 0.000 0.907 284 V CB 1.485 33.438 31.823 0.217 0.000 0.994 284 V HN 0.714 nan 8.190 nan 0.000 0.442 285 I N 3.444 124.112 120.570 0.165 0.000 2.436 285 I HA 0.506 4.678 4.170 0.003 0.000 0.289 285 I C -0.763 175.369 176.117 0.026 0.000 1.010 285 I CA -0.818 60.563 61.300 0.135 0.000 1.098 285 I CB 2.267 40.321 38.000 0.089 0.000 1.266 285 I HN 0.475 nan 8.210 nan 0.000 0.434 286 V N 5.641 125.592 119.914 0.061 0.000 2.347 286 V HA 0.406 4.528 4.120 0.003 0.000 0.280 286 V C -0.573 175.499 176.094 -0.038 0.000 1.021 286 V CA -0.395 61.897 62.300 -0.014 0.000 0.847 286 V CB 1.249 33.150 31.823 0.131 0.000 0.990 286 V HN 0.829 nan 8.190 nan 0.000 0.444 287 D N 3.289 123.579 120.400 -0.183 0.000 2.636 287 D HA 0.478 5.120 4.640 0.003 0.000 0.275 287 D C 0.705 176.715 176.300 -0.484 0.000 1.130 287 D CA -0.318 53.514 54.000 -0.278 0.000 1.031 287 D CB 1.715 42.469 40.800 -0.077 0.000 1.451 287 D HN 0.412 nan 8.370 nan 0.000 0.505 288 G N -0.918 107.438 108.800 -0.741 0.000 3.371 288 G HA2 0.269 4.231 3.960 0.003 0.000 0.248 288 G HA3 0.269 4.231 3.960 0.003 0.000 0.248 288 G C -0.290 174.203 174.900 -0.679 0.000 1.161 288 G CA -0.228 44.447 45.100 -0.709 0.000 0.796 288 G HN 0.210 nan 8.290 nan 0.000 0.539 289 F N 0.021 119.884 119.950 -0.146 0.000 2.266 289 F HA 0.444 4.973 4.527 0.003 0.000 0.306 289 F C 1.813 177.552 175.800 -0.103 0.000 1.016 289 F CA -0.125 57.812 58.000 -0.106 0.000 1.127 289 F CB 0.335 39.283 39.000 -0.088 0.000 1.735 289 F HN -0.052 nan 8.300 nan 0.000 0.540 290 T N -3.487 111.163 114.554 0.161 0.000 3.111 290 T HA 0.208 4.560 4.350 0.003 0.000 0.284 290 T C -0.092 174.625 174.700 0.029 0.000 0.983 290 T CA -0.420 61.714 62.100 0.057 0.000 0.900 290 T CB -0.893 68.006 68.868 0.051 0.000 1.132 290 T HN 0.315 nan 8.240 nan 0.000 0.531 291 N N 2.993 121.707 118.700 0.024 0.000 2.497 291 N HA 0.273 5.015 4.740 0.003 0.000 0.268 291 N C -1.767 173.739 175.510 -0.007 0.000 1.171 291 N CA -1.558 51.491 53.050 -0.002 0.000 0.948 291 N CB 1.411 39.889 38.487 -0.016 0.000 1.069 291 N HN -0.013 nan 8.380 nan 0.000 0.460 292 P HA 0.006 nan 4.420 nan 0.000 0.211 292 P C -0.237 177.082 177.300 0.032 0.000 1.188 292 P CA 0.202 63.319 63.100 0.028 0.000 0.904 292 P CB -0.152 31.564 31.700 0.025 0.000 0.765 293 S N 0.043 115.755 115.700 0.020 0.000 3.332 293 S HA -0.146 4.326 4.470 0.003 0.000 0.398 293 S C 1.184 175.803 174.600 0.033 0.000 1.174 293 S CA 0.265 58.480 58.200 0.025 0.000 0.953 293 S CB -0.660 62.548 63.200 0.014 0.000 0.664 293 S HN 0.060 nan 8.310 nan 0.000 0.491 294 N N 3.119 121.856 118.700 0.060 0.000 2.409 294 N HA 0.011 4.753 4.740 0.003 0.000 0.174 294 N C 1.743 177.287 175.510 0.055 0.000 1.037 294 N CA 0.827 53.930 53.050 0.088 0.000 0.898 294 N CB -0.118 38.446 38.487 0.128 0.000 1.010 294 N HN 0.799 nan 8.380 nan 0.000 0.445 295 N N 0.470 119.202 118.700 0.053 0.000 2.223 295 N HA -0.171 4.571 4.740 0.003 0.000 0.185 295 N C 1.516 177.061 175.510 0.057 0.000 1.016 295 N CA 1.496 54.584 53.050 0.064 0.000 0.863 295 N CB -0.405 38.119 38.487 0.062 0.000 0.983 295 N HN 0.194 nan 8.380 nan 0.000 0.429 296 S N 1.080 116.800 115.700 0.033 0.000 2.392 296 S HA -0.228 4.244 4.470 0.003 0.000 0.225 296 S C 0.553 175.173 174.600 0.034 0.000 1.041 296 S CA 1.871 60.085 58.200 0.023 0.000 1.100 296 S CB -0.221 62.977 63.200 -0.002 0.000 1.029 296 S HN 0.431 nan 8.310 nan 0.000 0.424 297 D N -1.044 119.362 120.400 0.010 0.000 4.280 297 D HA -0.035 4.607 4.640 0.003 0.000 0.110 297 D C -0.362 175.928 176.300 -0.016 0.000 0.445 297 D CA 0.101 54.118 54.000 0.029 0.000 0.625 297 D CB -0.779 40.074 40.800 0.089 0.000 1.582 297 D HN 0.423 nan 8.370 nan 0.000 0.159 298 R N 0.540 120.992 120.500 -0.081 0.000 2.360 298 R HA 0.570 4.912 4.340 0.003 0.000 0.318 298 R C -0.700 175.403 176.300 -0.328 0.000 0.950 298 R CA -0.321 55.697 56.100 -0.136 0.000 0.837 298 R CB 1.330 31.582 30.300 -0.080 0.000 1.165 298 R HN -0.005 nan 8.270 nan 0.000 0.458 299 C N 4.050 123.053 119.300 -0.496 0.000 2.225 299 C HA 0.360 4.822 4.460 0.003 0.000 0.328 299 C C 0.396 175.003 174.990 -0.637 0.000 1.187 299 C CA -1.080 57.298 59.018 -1.066 0.000 1.665 299 C CB -0.905 26.025 27.740 -1.350 0.000 2.253 299 C HN 0.743 nan 8.230 nan 0.000 0.497 300 C N 4.401 123.410 119.300 -0.484 0.000 2.307 300 C HA 0.348 4.810 4.460 0.003 0.000 0.340 300 C C 1.255 176.109 174.990 -0.226 0.000 1.275 300 C CA -0.430 58.434 59.018 -0.257 0.000 1.811 300 C CB 0.246 27.923 27.740 -0.105 0.000 2.372 300 C HN 0.821 nan 8.230 nan 0.000 0.531 301 L N 2.803 123.837 121.223 -0.315 0.000 2.556 301 L HA 0.226 4.568 4.340 0.003 0.000 0.226 301 L C 2.371 179.089 176.870 -0.254 0.000 1.089 301 L CA 1.056 55.660 54.840 -0.394 0.000 0.864 301 L CB -1.218 40.363 42.059 -0.797 0.000 1.067 301 L HN 0.987 nan 8.230 nan 0.000 0.477 302 G N -0.126 108.546 108.800 -0.213 0.000 2.534 302 G HA2 -0.211 3.751 3.960 0.003 0.000 0.217 302 G HA3 -0.211 3.751 3.960 0.003 0.000 0.217 302 G C 1.223 176.088 174.900 -0.058 0.000 1.128 302 G CA 0.628 45.643 45.100 -0.142 0.000 0.784 302 G HN 0.552 nan 8.290 nan 0.000 0.542 303 Q N -0.297 119.483 119.800 -0.034 0.000 2.356 303 Q HA 0.359 4.701 4.340 0.003 0.000 0.205 303 Q C 0.705 176.713 176.000 0.013 0.000 0.901 303 Q CA -0.093 55.709 55.803 -0.001 0.000 0.938 303 Q CB -0.032 28.713 28.738 0.011 0.000 1.081 303 Q HN 0.297 nan 8.270 nan 0.000 0.517 304 L N 1.721 122.956 121.223 0.020 0.000 2.360 304 L HA 0.250 4.592 4.340 0.003 0.000 0.276 304 L C -0.214 176.685 176.870 0.049 0.000 1.121 304 L CA -0.376 54.495 54.840 0.052 0.000 0.845 304 L CB 1.010 43.138 42.059 0.115 0.000 1.143 304 L HN 0.075 nan 8.230 nan 0.000 0.452 305 S N 2.807 118.522 115.700 0.025 0.000 2.525 305 S HA 0.400 4.872 4.470 0.003 0.000 0.278 305 S C -0.307 174.296 174.600 0.004 0.000 1.234 305 S CA -0.610 57.597 58.200 0.011 0.000 1.058 305 S CB 1.174 64.373 63.200 -0.001 0.000 0.983 305 S HN 0.583 nan 8.310 nan 0.000 0.495 306 N N 0.754 119.455 118.700 0.002 0.000 2.277 306 N HA 0.424 5.166 4.740 0.003 0.000 0.286 306 N C 0.233 175.737 175.510 -0.010 0.000 1.140 306 N CA -0.693 52.349 53.050 -0.013 0.000 0.799 306 N CB 1.778 40.253 38.487 -0.020 0.000 1.596 306 N HN 0.286 nan 8.380 nan 0.000 0.473 307 V N 0.046 119.951 119.914 -0.014 0.000 3.048 307 V HA 0.329 4.451 4.120 0.003 0.000 0.241 307 V C 0.991 177.079 176.094 -0.010 0.000 1.129 307 V CA 0.401 62.695 62.300 -0.011 0.000 1.128 307 V CB -0.487 31.329 31.823 -0.012 0.000 0.849 307 V HN 0.461 nan 8.190 nan 0.000 0.475 308 N N 1.513 120.205 118.700 -0.013 0.000 2.666 308 N HA -0.047 4.695 4.740 0.003 0.000 0.194 308 N C 0.819 176.325 175.510 -0.007 0.000 1.220 308 N CA 0.507 53.550 53.050 -0.011 0.000 0.928 308 N CB -0.731 37.747 38.487 -0.014 0.000 0.997 308 N HN 0.607 nan 8.380 nan 0.000 0.447 309 R N 1.473 121.969 120.500 -0.006 0.000 2.340 309 R HA 0.064 4.406 4.340 0.003 0.000 0.300 309 R C 0.143 176.444 176.300 0.003 0.000 1.069 309 R CA -0.397 55.703 56.100 -0.001 0.000 0.984 309 R CB 0.351 30.652 30.300 0.001 0.000 1.003 309 R HN 0.202 nan 8.270 nan 0.000 0.459 310 N N 1.275 119.979 118.700 0.007 0.000 2.823 310 N HA 0.092 4.834 4.740 0.003 0.000 0.324 310 N C 0.529 176.043 175.510 0.006 0.000 1.336 310 N CA -0.139 52.916 53.050 0.007 0.000 0.861 310 N CB 0.046 38.540 38.487 0.011 0.000 1.157 310 N HN 0.466 nan 8.380 nan 0.000 0.585 311 S N -1.498 114.206 115.700 0.007 0.000 2.357 311 S HA -0.148 4.324 4.470 0.003 0.000 0.221 311 S C 1.751 176.355 174.600 0.005 0.000 1.031 311 S CA 1.604 59.806 58.200 0.004 0.000 0.982 311 S CB -1.644 61.559 63.200 0.006 0.000 0.853 311 S HN 0.851 nan 8.310 nan 0.000 0.458 312 T N -0.182 114.381 114.554 0.016 0.000 3.072 312 T HA 0.239 4.591 4.350 0.003 0.000 0.266 312 T C 1.660 176.379 174.700 0.032 0.000 1.127 312 T CA 0.533 62.648 62.100 0.025 0.000 1.107 312 T CB -0.656 68.233 68.868 0.035 0.000 0.910 312 T HN 0.436 nan 8.240 nan 0.000 0.513 313 I N 0.589 121.176 120.570 0.028 0.000 2.339 313 I HA 0.046 4.219 4.170 0.003 0.000 0.245 313 I C 2.790 178.916 176.117 0.015 0.000 1.096 313 I CA 0.901 62.224 61.300 0.038 0.000 1.408 313 I CB -0.195 37.828 38.000 0.037 0.000 1.092 313 I HN 0.216 nan 8.210 nan 0.000 0.423 314 E N 1.010 121.209 120.200 -0.003 0.000 2.171 314 E HA -0.229 4.123 4.350 0.003 0.000 0.197 314 E C 1.779 178.338 176.600 -0.067 0.000 0.997 314 E CA 1.256 57.640 56.400 -0.027 0.000 0.810 314 E CB 0.034 29.720 29.700 -0.023 0.000 0.738 314 E HN 0.428 nan 8.360 nan 0.000 0.467 315 N N -0.525 118.136 118.700 -0.065 0.000 2.135 315 N HA -0.079 4.663 4.740 0.003 0.000 0.186 315 N C 1.774 177.153 175.510 -0.218 0.000 1.027 315 N CA 1.335 54.306 53.050 -0.132 0.000 0.849 315 N CB -0.600 37.853 38.487 -0.056 0.000 1.002 315 N HN 0.053 nan 8.380 nan 0.000 0.425 316 T N 1.288 115.803 114.554 -0.065 0.000 2.821 316 T HA -0.017 4.335 4.350 0.003 0.000 0.267 316 T C 1.914 176.585 174.700 -0.047 0.000 1.046 316 T CA 0.814 62.919 62.100 0.008 0.000 1.139 316 T CB -0.021 68.917 68.868 0.117 0.000 0.871 316 T HN 0.228 nan 8.240 nan 0.000 0.454 317 R N 0.730 121.191 120.500 -0.066 0.000 2.127 317 R HA -0.029 4.313 4.340 0.003 0.000 0.238 317 R C 2.671 178.864 176.300 -0.179 0.000 1.134 317 R CA 1.150 57.183 56.100 -0.111 0.000 0.975 317 R CB -0.150 30.106 30.300 -0.073 0.000 0.865 317 R HN 0.383 nan 8.270 nan 0.000 0.447 318 R N -0.586 119.784 120.500 -0.218 0.000 2.075 318 R HA -0.078 4.264 4.340 0.003 0.000 0.232 318 R C 1.794 178.017 176.300 -0.129 0.000 1.126 318 R CA 1.082 57.054 56.100 -0.214 0.000 0.963 318 R CB -0.292 29.837 30.300 -0.285 0.000 0.858 318 R HN 0.370 nan 8.270 nan 0.000 0.435 319 H N 0.600 119.644 119.070 -0.043 0.000 2.546 319 H HA 0.042 4.600 4.556 0.003 0.000 0.277 319 H C 1.996 177.295 175.328 -0.049 0.000 1.004 319 H CA 0.562 56.599 56.048 -0.019 0.000 1.231 319 H CB -0.199 29.584 29.762 0.034 0.000 1.382 319 H HN 0.222 nan 8.280 nan 0.000 0.580 320 I N -0.008 120.533 120.570 -0.049 0.000 2.113 320 I HA -0.194 3.978 4.170 0.003 0.000 0.238 320 I C 2.175 178.167 176.117 -0.208 0.000 1.070 320 I CA 1.135 62.318 61.300 -0.194 0.000 1.332 320 I CB -0.638 37.054 38.000 -0.514 0.000 1.044 320 I HN 0.397 nan 8.210 nan 0.000 0.402 321 G N 1.010 109.592 108.800 -0.365 0.000 2.651 321 G HA2 -0.427 3.535 3.960 0.003 0.000 0.315 321 G HA3 -0.427 3.535 3.960 0.003 0.000 0.315 321 G C 0.948 175.627 174.900 -0.369 0.000 1.258 321 G CA 0.899 45.746 45.100 -0.421 0.000 1.002 321 G HN 0.319 nan 8.290 nan 0.000 0.551 322 K N 1.502 121.921 120.400 0.033 0.000 2.152 322 K HA 0.200 4.522 4.320 0.003 0.000 0.206 322 K C 1.977 178.628 176.600 0.084 0.000 1.048 322 K CA 1.862 58.252 56.287 0.173 0.000 0.933 322 K CB -0.572 32.022 32.500 0.157 0.000 0.721 322 K HN 1.860 nan 8.250 nan 0.000 0.447 323 G N 0.011 108.843 108.800 0.054 0.000 2.545 323 G HA2 -0.271 3.691 3.960 0.003 0.000 0.240 323 G HA3 -0.271 3.691 3.960 0.003 0.000 0.240 323 G C -0.867 174.192 174.900 0.265 0.000 1.172 323 G CA -0.246 44.930 45.100 0.128 0.000 0.949 323 G HN 0.224 nan 8.290 nan 0.000 0.574 324 V N 1.771 121.867 119.914 0.304 0.000 2.709 324 V HA 0.705 4.827 4.120 0.003 0.000 0.308 324 V C -0.307 175.941 176.094 0.257 0.000 1.062 324 V CA -0.121 62.331 62.300 0.254 0.000 0.901 324 V CB 1.686 33.634 31.823 0.208 0.000 1.003 324 V HN 1.120 nan 8.190 nan 0.000 0.425 325 H N 6.896 126.043 119.070 0.127 0.000 2.504 325 H HA 0.544 5.102 4.556 0.003 0.000 0.322 325 H C -1.436 174.009 175.328 0.195 0.000 1.055 325 H CA -0.774 55.357 56.048 0.138 0.000 1.231 325 H CB 1.414 31.234 29.762 0.097 0.000 1.417 325 H HN 0.556 nan 8.280 nan 0.000 0.472 326 L N 6.198 127.470 121.223 0.081 0.000 2.296 326 L HA 0.210 4.552 4.340 0.003 0.000 0.286 326 L C -1.166 175.782 176.870 0.130 0.000 1.023 326 L CA -0.879 54.036 54.840 0.125 0.000 0.812 326 L CB 1.109 43.336 42.059 0.279 0.000 1.223 326 L HN 0.570 nan 8.230 nan 0.000 0.421 327 Y N 4.045 124.300 120.300 -0.075 0.000 2.326 327 Y HA 0.332 4.885 4.550 0.004 0.000 0.329 327 Y C -1.474 174.425 175.900 -0.001 0.000 0.973 327 Y CA -1.193 56.846 58.100 -0.101 0.000 1.162 327 Y CB 1.108 39.436 38.460 -0.221 0.000 1.147 327 Y HN 0.449 nan 8.280 nan 0.000 0.456 328 Y N 6.718 126.541 120.300 -0.796 0.000 2.331 328 Y HA 0.689 5.241 4.550 0.003 0.000 0.338 328 Y C -1.528 173.834 175.900 -0.897 0.000 0.976 328 Y CA -0.740 56.778 58.100 -0.970 0.000 1.137 328 Y CB 1.138 38.541 38.460 -1.761 0.000 1.172 328 Y HN 0.526 nan 8.280 nan 0.000 0.478 329 V N 7.210 126.543 119.914 -0.969 0.000 2.851 329 V HA 0.418 4.540 4.120 0.003 0.000 0.307 329 V C 0.034 175.803 176.094 -0.542 0.000 1.129 329 V CA 0.336 62.170 62.300 -0.776 0.000 0.932 329 V CB 1.620 33.037 31.823 -0.675 0.000 1.024 329 V HN 1.159 nan 8.190 nan 0.000 0.426 330 T N 3.836 118.118 114.554 -0.452 0.000 14.016 330 T HA -0.278 4.074 4.350 0.003 0.000 0.419 330 T C 1.371 175.897 174.700 -0.291 0.000 1.441 330 T CA 1.785 63.722 62.100 -0.272 0.000 2.336 330 T CB -1.916 66.887 68.868 -0.109 0.000 2.765 330 T HN 2.063 nan 8.240 nan 0.000 0.338 331 G N 2.758 111.517 108.800 -0.068 0.000 2.459 331 G HA2 0.285 4.247 3.960 0.003 0.000 0.213 331 G HA3 0.285 4.247 3.960 0.003 0.000 0.213 331 G C 0.620 175.662 174.900 0.237 0.000 1.155 331 G CA 0.732 45.908 45.100 0.127 0.000 0.811 331 G HN 1.219 nan 8.290 nan 0.000 0.534 332 E N 0.608 120.863 120.200 0.092 0.000 2.373 332 E HA 0.360 4.712 4.350 0.003 0.000 0.263 332 E C -0.800 175.847 176.600 0.078 0.000 1.073 332 E CA -0.633 55.804 56.400 0.062 0.000 0.894 332 E CB 2.185 31.808 29.700 -0.127 0.000 1.008 332 E HN 0.159 nan 8.360 nan 0.000 0.420 333 V N 1.811 121.741 119.914 0.026 0.000 2.588 333 V HA 0.504 4.626 4.120 0.003 0.000 0.304 333 V C -1.845 174.185 176.094 -0.107 0.000 1.042 333 V CA -0.679 61.658 62.300 0.061 0.000 0.877 333 V CB 0.824 32.757 31.823 0.183 0.000 0.996 333 V HN 0.634 nan 8.190 nan 0.000 0.425 334 Y N 4.262 124.627 120.300 0.108 0.000 2.393 334 Y HA 0.831 5.383 4.550 0.003 0.000 0.341 334 Y C 0.513 176.462 175.900 0.082 0.000 0.988 334 Y CA -0.284 57.884 58.100 0.114 0.000 1.078 334 Y CB 2.325 40.879 38.460 0.157 0.000 1.203 334 Y HN 0.956 nan 8.280 nan 0.000 0.453 335 A N 2.779 125.714 122.820 0.192 0.000 2.288 335 A HA 0.565 4.887 4.320 0.003 0.000 0.320 335 A C -0.817 176.836 177.584 0.116 0.000 1.217 335 A CA -0.637 51.472 52.037 0.120 0.000 0.840 335 A CB 0.810 19.850 19.000 0.067 0.000 1.179 335 A HN 0.780 nan 8.150 nan 0.000 0.504 336 E N 1.903 122.171 120.200 0.113 0.000 2.199 336 E HA 0.341 4.693 4.350 0.003 0.000 0.265 336 E C -1.129 175.544 176.600 0.121 0.000 0.882 336 E CA -0.590 55.885 56.400 0.125 0.000 0.759 336 E CB 1.454 31.259 29.700 0.176 0.000 1.148 336 E HN 0.687 nan 8.360 nan 0.000 0.412 337 C N 7.292 126.637 119.300 0.075 0.000 2.311 337 C HA 0.222 4.684 4.460 0.003 0.000 0.357 337 C C 1.217 176.256 174.990 0.081 0.000 1.086 337 C CA -0.536 58.521 59.018 0.065 0.000 1.486 337 C CB -1.607 26.138 27.740 0.008 0.000 1.974 337 C HN 0.824 nan 8.230 nan 0.000 0.508 338 L N 4.423 125.714 121.223 0.113 0.000 2.478 338 L HA 0.118 4.460 4.340 0.003 0.000 0.223 338 L C 1.871 178.794 176.870 0.088 0.000 1.140 338 L CA 1.101 55.999 54.840 0.095 0.000 0.842 338 L CB -0.965 41.157 42.059 0.106 0.000 0.953 338 L HN 0.753 nan 8.230 nan 0.000 0.452 339 S N -0.701 115.060 115.700 0.102 0.000 2.584 339 S HA -0.016 4.456 4.470 0.003 0.000 0.270 339 S C 0.957 175.597 174.600 0.067 0.000 1.346 339 S CA -0.429 57.828 58.200 0.095 0.000 1.018 339 S CB 0.580 63.868 63.200 0.146 0.000 0.899 339 S HN 0.245 nan 8.310 nan 0.000 0.542 340 D N 1.134 121.569 120.400 0.058 0.000 2.348 340 D HA 0.188 4.830 4.640 0.003 0.000 0.211 340 D C 0.108 176.423 176.300 0.025 0.000 0.998 340 D CA 0.489 54.511 54.000 0.036 0.000 0.873 340 D CB 0.208 41.026 40.800 0.030 0.000 0.925 340 D HN 0.328 nan 8.370 nan 0.000 0.524 341 S N -0.103 115.627 115.700 0.051 0.000 2.638 341 S HA 0.737 5.209 4.470 0.003 0.000 0.298 341 S C 0.191 174.828 174.600 0.061 0.000 1.111 341 S CA -0.948 57.288 58.200 0.061 0.000 1.027 341 S CB 2.276 65.540 63.200 0.106 0.000 1.064 341 S HN 0.164 nan 8.310 nan 0.000 0.525 342 A N 1.421 124.253 122.820 0.020 0.000 2.267 342 A HA 0.798 5.120 4.320 0.003 0.000 0.271 342 A C 0.061 177.571 177.584 -0.123 0.000 1.131 342 A CA -0.605 51.359 52.037 -0.122 0.000 0.818 342 A CB -0.174 18.641 19.000 -0.308 0.000 1.118 342 A HN 0.908 nan 8.150 nan 0.000 0.501 343 I N -4.081 116.271 120.570 -0.363 0.000 2.894 343 I HA 0.780 4.952 4.170 0.003 0.000 0.302 343 I C -1.740 174.033 176.117 -0.575 0.000 1.188 343 I CA -0.804 60.341 61.300 -0.258 0.000 1.014 343 I CB 2.185 40.070 38.000 -0.192 0.000 1.242 343 I HN 0.410 nan 8.210 nan 0.000 0.430 344 F N 3.014 122.923 119.950 -0.069 0.000 2.540 344 F HA 0.721 5.250 4.527 0.003 0.000 0.317 344 F C -0.267 175.478 175.800 -0.093 0.000 1.104 344 F CA -0.908 57.008 58.000 -0.140 0.000 0.913 344 F CB 2.266 41.111 39.000 -0.259 0.000 1.170 344 F HN 0.143 nan 8.300 nan 0.000 0.450 345 V N 2.478 122.372 119.914 -0.033 0.000 2.604 345 V HA 0.448 4.570 4.120 0.003 0.000 0.305 345 V C -0.717 175.327 176.094 -0.084 0.000 1.043 345 V CA -0.837 61.459 62.300 -0.007 0.000 0.888 345 V CB 1.807 33.603 31.823 -0.045 0.000 0.995 345 V HN 0.757 nan 8.190 nan 0.000 0.429 346 Q N 2.459 122.295 119.800 0.059 0.000 2.454 346 Q HA 0.454 4.796 4.340 0.003 0.000 0.255 346 Q C -0.841 175.187 176.000 0.047 0.000 1.034 346 Q CA -0.050 55.770 55.803 0.028 0.000 0.736 346 Q CB 1.486 30.350 28.738 0.209 0.000 1.210 346 Q HN 0.792 nan 8.270 nan 0.000 0.500 347 S N 3.405 119.105 115.700 0.001 0.000 2.530 347 S HA 0.363 4.835 4.470 0.003 0.000 0.322 347 S C 0.778 175.407 174.600 0.049 0.000 1.085 347 S CA -0.524 57.700 58.200 0.040 0.000 1.096 347 S CB 0.868 64.097 63.200 0.048 0.000 0.988 347 S HN 0.773 nan 8.310 nan 0.000 0.466 348 R N 3.069 123.616 120.500 0.078 0.000 2.115 348 R HA -0.077 4.265 4.340 0.003 0.000 0.230 348 R C 2.013 178.391 176.300 0.131 0.000 1.111 348 R CA 1.059 57.213 56.100 0.090 0.000 0.976 348 R CB -0.307 30.045 30.300 0.087 0.000 0.870 348 R HN 0.692 nan 8.270 nan 0.000 0.445 349 N N 0.992 119.774 118.700 0.137 0.000 2.142 349 N HA -0.161 4.581 4.740 0.003 0.000 0.186 349 N C 1.874 177.437 175.510 0.088 0.000 1.023 349 N CA 1.215 54.313 53.050 0.079 0.000 0.852 349 N CB -0.271 38.139 38.487 -0.127 0.000 0.998 349 N HN 0.182 nan 8.380 nan 0.000 0.424 350 C N 1.194 120.526 119.300 0.053 0.000 2.435 350 C HA 0.077 4.539 4.460 0.003 0.000 0.279 350 C C 2.407 177.403 174.990 0.010 0.000 1.321 350 C CA 0.586 59.587 59.018 -0.028 0.000 1.752 350 C CB -1.407 26.262 27.740 -0.118 0.000 1.959 350 C HN 0.416 nan 8.230 nan 0.000 0.500 351 N N -0.545 118.205 118.700 0.084 0.000 2.207 351 N HA -0.078 4.665 4.740 0.003 0.000 0.182 351 N C 1.537 177.205 175.510 0.263 0.000 1.020 351 N CA 1.503 54.660 53.050 0.178 0.000 0.858 351 N CB -0.799 37.754 38.487 0.109 0.000 0.991 351 N HN 0.792 nan 8.380 nan 0.000 0.427 352 Y N 1.839 122.205 120.300 0.110 0.000 2.352 352 Y HA -0.132 4.420 4.550 0.003 0.000 0.292 352 Y C 2.523 178.488 175.900 0.109 0.000 1.136 352 Y CA 1.548 59.706 58.100 0.097 0.000 1.227 352 Y CB -0.055 38.446 38.460 0.068 0.000 0.991 352 Y HN 0.104 nan 8.280 nan 0.000 0.545 353 Q N -1.222 118.689 119.800 0.185 0.000 2.123 353 Q HA -0.179 4.163 4.340 0.003 0.000 0.199 353 Q C 1.056 177.173 176.000 0.196 0.000 0.966 353 Q CA 1.628 57.520 55.803 0.149 0.000 0.845 353 Q CB -0.082 28.801 28.738 0.242 0.000 0.907 353 Q HN 0.598 nan 8.270 nan 0.000 0.439 354 H N -1.760 117.356 119.070 0.077 0.000 2.575 354 H HA 0.269 4.827 4.556 0.003 0.000 0.267 354 H C 0.992 176.264 175.328 -0.094 0.000 0.966 354 H CA 0.752 56.861 56.048 0.101 0.000 1.165 354 H CB 1.112 31.142 29.762 0.447 0.000 1.433 354 H HN 0.485 nan 8.280 nan 0.000 0.544 355 G N -0.277 108.546 108.800 0.039 0.000 2.195 355 G HA2 -0.281 3.681 3.960 0.003 0.000 0.246 355 G HA3 -0.281 3.681 3.960 0.003 0.000 0.246 355 G C 0.168 175.033 174.900 -0.059 0.000 0.984 355 G CA -0.092 44.943 45.100 -0.107 0.000 0.633 355 G HN 0.234 nan 8.290 nan 0.000 0.525 356 F N 1.730 121.721 119.950 0.068 0.000 2.586 356 F HA 0.286 4.815 4.527 0.003 0.000 0.344 356 F C 1.520 177.385 175.800 0.110 0.000 1.188 356 F CA 0.281 58.328 58.000 0.079 0.000 1.359 356 F CB 0.218 39.253 39.000 0.057 0.000 1.129 356 F HN 0.230 nan 8.300 nan 0.000 0.609 357 H N 4.209 123.411 119.070 0.220 0.000 3.125 357 H HA -0.019 4.539 4.556 0.004 0.000 0.310 357 H C -1.841 173.575 175.328 0.147 0.000 0.980 357 H CA -1.225 54.910 56.048 0.144 0.000 1.422 357 H CB 0.789 30.615 29.762 0.107 0.000 1.432 357 H HN 0.243 nan 8.280 nan 0.000 0.577 358 P HA -0.095 nan 4.420 nan 0.000 0.236 358 P C 0.507 177.655 177.300 -0.253 0.000 1.172 358 P CA 0.970 64.008 63.100 -0.103 0.000 0.759 358 P CB 0.072 31.779 31.700 0.011 0.000 0.843 359 S N -2.989 112.356 115.700 -0.592 0.000 2.562 359 S HA 0.186 4.658 4.470 0.003 0.000 0.246 359 S C 0.393 174.868 174.600 -0.208 0.000 1.056 359 S CA -0.435 57.566 58.200 -0.332 0.000 1.042 359 S CB -0.866 62.169 63.200 -0.275 0.000 0.822 359 S HN -0.142 nan 8.310 nan 0.000 0.465 360 T N 2.212 116.659 114.554 -0.178 0.000 2.869 360 T HA 0.418 4.770 4.350 0.003 0.000 0.295 360 T C -0.272 174.269 174.700 -0.265 0.000 0.987 360 T CA -0.241 61.772 62.100 -0.145 0.000 1.109 360 T CB 1.353 70.169 68.868 -0.087 0.000 0.932 360 T HN 0.206 nan 8.240 nan 0.000 0.518 361 V N 3.856 123.547 119.914 -0.371 0.000 2.294 361 V HA 0.211 4.333 4.120 0.003 0.000 0.272 361 V C 0.342 176.230 176.094 -0.343 0.000 1.027 361 V CA -0.959 61.001 62.300 -0.566 0.000 0.823 361 V CB 0.029 31.167 31.823 -1.141 0.000 1.030 361 V HN 1.059 nan 8.190 nan 0.000 0.457 362 C N 4.432 123.552 119.300 -0.301 0.000 2.539 362 C HA 0.439 4.901 4.460 0.003 0.000 0.392 362 C C 0.585 175.501 174.990 -0.123 0.000 1.269 362 C CA -0.932 57.944 59.018 -0.237 0.000 2.250 362 C CB 0.227 27.769 27.740 -0.330 0.000 2.584 362 C HN 0.869 nan 8.230 nan 0.000 0.589 363 K N 1.833 122.178 120.400 -0.091 0.000 2.172 363 K HA 0.608 4.930 4.320 0.003 0.000 0.276 363 K C -1.124 175.306 176.600 -0.283 0.000 1.013 363 K CA -0.300 55.807 56.287 -0.300 0.000 0.913 363 K CB 0.468 32.889 32.500 -0.131 0.000 1.055 363 K HN 0.711 nan 8.250 nan 0.000 0.461 364 I N 7.092 127.436 120.570 -0.376 0.000 2.502 364 I HA 0.249 4.421 4.170 0.003 0.000 0.276 364 I C -2.262 173.733 176.117 -0.204 0.000 1.057 364 I CA -2.573 58.602 61.300 -0.209 0.000 1.163 364 I CB 1.526 39.441 38.000 -0.141 0.000 1.288 364 I HN 0.447 nan 8.210 nan 0.000 0.479 365 P HA 0.165 nan 4.420 nan 0.000 0.272 365 P C -2.462 174.809 177.300 -0.049 0.000 1.230 365 P CA -1.287 61.754 63.100 -0.097 0.000 0.788 365 P CB -0.234 31.436 31.700 -0.050 0.000 0.949 366 P HA -0.059 nan 4.420 nan 0.000 0.261 366 P C 1.041 178.346 177.300 0.010 0.000 1.165 366 P CA 1.812 64.914 63.100 0.004 0.000 0.759 366 P CB -0.237 31.469 31.700 0.011 0.000 0.772 367 G N 1.102 109.915 108.800 0.022 0.000 2.179 367 G HA2 -0.271 3.691 3.960 0.003 0.000 0.260 367 G HA3 -0.271 3.691 3.960 0.003 0.000 0.260 367 G C 0.343 175.257 174.900 0.024 0.000 0.977 367 G CA -0.003 45.111 45.100 0.024 0.000 0.641 367 G HN 0.660 nan 8.290 nan 0.000 0.533 368 C N -0.149 119.162 119.300 0.019 0.000 2.325 368 C HA 0.898 5.360 4.460 0.003 0.000 0.370 368 C C 0.940 175.955 174.990 0.041 0.000 1.217 368 C CA 0.328 59.359 59.018 0.023 0.000 2.254 368 C CB 1.654 29.396 27.740 0.003 0.000 2.282 368 C HN 0.632 nan 8.230 nan 0.000 0.564 369 S N 0.190 115.925 115.700 0.059 0.000 2.570 369 S HA 0.872 5.344 4.470 0.003 0.000 0.286 369 S C -1.699 172.971 174.600 0.116 0.000 1.099 369 S CA -0.420 57.840 58.200 0.099 0.000 0.913 369 S CB 1.330 64.596 63.200 0.111 0.000 1.085 369 S HN 0.607 nan 8.310 nan 0.000 0.480 370 L N 3.282 124.596 121.223 0.152 0.000 2.543 370 L HA 0.541 4.883 4.340 0.003 0.000 0.265 370 L C -0.911 176.040 176.870 0.134 0.000 0.945 370 L CA -0.308 54.606 54.840 0.125 0.000 0.869 370 L CB 1.806 43.880 42.059 0.024 0.000 1.294 370 L HN 0.729 nan 8.230 nan 0.000 0.405 371 K N 5.171 125.634 120.400 0.104 0.000 2.338 371 K HA 0.306 4.628 4.320 0.003 0.000 0.290 371 K C 1.000 177.548 176.600 -0.088 0.000 1.069 371 K CA 0.019 56.212 56.287 -0.157 0.000 0.941 371 K CB 0.278 32.645 32.500 -0.221 0.000 1.023 371 K HN 0.745 nan 8.250 nan 0.000 0.477 372 I N 1.615 122.149 120.570 -0.060 0.000 3.883 372 I HA 0.322 4.494 4.170 0.003 0.000 0.326 372 I C -0.520 175.680 176.117 0.139 0.000 1.283 372 I CA -0.335 60.972 61.300 0.011 0.000 1.161 372 I CB 0.100 38.123 38.000 0.038 0.000 1.012 372 I HN 0.390 nan 8.210 nan 0.000 0.421 373 F N 2.024 121.913 119.950 -0.101 0.000 2.683 373 F HA 0.355 4.884 4.527 0.003 0.000 0.333 373 F C -1.483 174.292 175.800 -0.042 0.000 1.160 373 F CA -0.727 57.244 58.000 -0.047 0.000 1.099 373 F CB 1.094 40.070 39.000 -0.040 0.000 1.344 373 F HN -0.019 nan 8.300 nan 0.000 0.534 374 N N 5.016 123.511 118.700 -0.341 0.000 2.424 374 N HA 0.139 4.882 4.740 0.003 0.000 0.271 374 N C 0.003 175.368 175.510 -0.242 0.000 0.985 374 N CA -0.287 52.663 53.050 -0.167 0.000 0.921 374 N CB 1.074 39.508 38.487 -0.088 0.000 1.149 374 N HN 0.752 nan 8.380 nan 0.000 0.492 375 N N 2.598 121.393 118.700 0.158 0.000 2.381 375 N HA -0.109 4.633 4.740 0.003 0.000 0.182 375 N C 1.014 176.680 175.510 0.261 0.000 1.025 375 N CA 1.279 54.564 53.050 0.393 0.000 0.888 375 N CB 0.372 39.188 38.487 0.549 0.000 0.965 375 N HN 0.695 nan 8.380 nan 0.000 0.438 376 Q N 0.222 120.097 119.800 0.125 0.000 2.033 376 Q HA -0.099 4.244 4.340 0.003 0.000 0.196 376 Q C 1.717 177.754 176.000 0.063 0.000 0.970 376 Q CA 0.920 56.769 55.803 0.078 0.000 0.828 376 Q CB -0.191 28.574 28.738 0.045 0.000 0.895 376 Q HN 0.203 nan 8.270 nan 0.000 0.440 377 E N 0.958 121.182 120.200 0.041 0.000 2.136 377 E HA -0.262 4.090 4.350 0.003 0.000 0.208 377 E C 1.421 178.057 176.600 0.060 0.000 1.035 377 E CA 1.660 58.095 56.400 0.058 0.000 0.838 377 E CB -0.348 29.377 29.700 0.042 0.000 0.748 377 E HN 0.365 nan 8.360 nan 0.000 0.459 378 F N 0.349 120.223 119.950 -0.127 0.000 1.997 378 F HA -0.194 4.335 4.527 0.003 0.000 0.296 378 F C 2.203 178.002 175.800 -0.001 0.000 1.160 378 F CA 1.874 59.825 58.000 -0.082 0.000 1.176 378 F CB -0.745 38.247 39.000 -0.012 0.000 0.964 378 F HN 0.116 nan 8.300 nan 0.000 0.484 379 A N -0.469 122.363 122.820 0.020 0.000 2.194 379 A HA -0.261 4.061 4.320 0.003 0.000 0.220 379 A C 1.886 179.379 177.584 -0.153 0.000 1.162 379 A CA 1.957 53.921 52.037 -0.122 0.000 0.674 379 A CB -0.839 18.159 19.000 -0.003 0.000 0.789 379 A HN 0.727 nan 8.150 nan 0.000 0.470 380 Q N -1.111 118.622 119.800 -0.113 0.000 2.036 380 Q HA 0.056 4.398 4.340 0.003 0.000 0.195 380 Q C 1.927 177.841 176.000 -0.143 0.000 0.971 380 Q CA 0.757 56.505 55.803 -0.091 0.000 0.826 380 Q CB -0.241 28.479 28.738 -0.029 0.000 0.896 380 Q HN 0.463 nan 8.270 nan 0.000 0.449 381 L N 0.789 121.900 121.223 -0.188 0.000 2.123 381 L HA -0.248 4.094 4.340 0.003 0.000 0.217 381 L C 2.251 178.949 176.870 -0.287 0.000 1.081 381 L CA 1.516 56.199 54.840 -0.261 0.000 0.772 381 L CB -1.062 40.776 42.059 -0.368 0.000 0.890 381 L HN 0.359 nan 8.230 nan 0.000 0.437 382 L N -0.461 120.524 121.223 -0.398 0.000 1.961 382 L HA -0.186 4.156 4.340 0.003 0.000 0.210 382 L C 2.613 179.372 176.870 -0.184 0.000 1.072 382 L CA 2.029 56.659 54.840 -0.350 0.000 0.749 382 L CB -0.871 40.937 42.059 -0.418 0.000 0.889 382 L HN 0.110 nan 8.230 nan 0.000 0.432 383 S N -0.968 114.645 115.700 -0.146 0.000 2.419 383 S HA -0.200 4.272 4.470 0.003 0.000 0.233 383 S C 1.769 176.328 174.600 -0.069 0.000 1.016 383 S CA 1.161 59.309 58.200 -0.087 0.000 0.974 383 S CB -0.219 62.939 63.200 -0.071 0.000 0.786 383 S HN 0.540 nan 8.310 nan 0.000 0.492 384 Q N 1.087 120.838 119.800 -0.082 0.000 1.993 384 Q HA -0.051 4.291 4.340 0.003 0.000 0.202 384 Q C 1.421 177.391 176.000 -0.051 0.000 0.984 384 Q CA 1.436 57.205 55.803 -0.057 0.000 0.837 384 Q CB -0.230 28.474 28.738 -0.057 0.000 0.902 384 Q HN 0.564 nan 8.270 nan 0.000 0.423 385 S N 0.005 115.661 115.700 -0.074 0.000 3.513 385 S HA 0.257 4.729 4.470 0.003 0.000 0.209 385 S C 0.762 175.336 174.600 -0.045 0.000 1.446 385 S CA -0.515 57.652 58.200 -0.055 0.000 1.150 385 S CB 0.506 63.665 63.200 -0.068 0.000 1.266 385 S HN 0.025 nan 8.310 nan 0.000 0.502 386 V N 1.832 121.729 119.914 -0.028 0.000 2.599 386 V HA -0.005 4.117 4.120 0.003 0.000 0.237 386 V C 1.673 177.778 176.094 0.018 0.000 1.081 386 V CA 1.320 63.616 62.300 -0.006 0.000 1.107 386 V CB -0.567 31.253 31.823 -0.005 0.000 0.808 386 V HN 0.792 nan 8.190 nan 0.000 0.486 387 N N 0.673 119.380 118.700 0.012 0.000 2.421 387 N HA -0.038 4.704 4.740 0.003 0.000 0.201 387 N C 0.791 176.311 175.510 0.017 0.000 1.198 387 N CA 0.414 53.474 53.050 0.018 0.000 0.838 387 N CB -0.495 37.999 38.487 0.011 0.000 1.011 387 N HN 0.412 nan 8.380 nan 0.000 0.463 388 N N 0.068 118.777 118.700 0.015 0.000 2.236 388 N HA 0.226 4.968 4.740 0.003 0.000 0.196 388 N C 0.073 175.603 175.510 0.032 0.000 1.114 388 N CA 0.424 53.484 53.050 0.016 0.000 0.859 388 N CB 0.561 39.050 38.487 0.003 0.000 0.982 388 N HN 0.375 nan 8.380 nan 0.000 0.493 389 G N -0.953 107.878 108.800 0.051 0.000 2.354 389 G HA2 -0.100 3.862 3.960 0.003 0.000 0.582 389 G HA3 -0.100 3.862 3.960 0.003 0.000 0.582 389 G C -0.340 174.643 174.900 0.138 0.000 1.316 389 G CA -0.294 44.862 45.100 0.092 0.000 0.995 389 G HN 0.118 nan 8.290 nan 0.000 0.573 390 F N -0.012 119.962 119.950 0.041 0.000 2.315 390 F HA 0.323 4.851 4.527 0.003 0.000 0.284 390 F C 2.355 178.209 175.800 0.090 0.000 1.049 390 F CA 1.775 59.811 58.000 0.059 0.000 1.323 390 F CB 0.163 39.192 39.000 0.049 0.000 1.113 390 F HN 0.640 nan 8.300 nan 0.000 0.544 391 E N 0.730 121.070 120.200 0.232 0.000 2.265 391 E HA -0.172 4.180 4.350 0.003 0.000 0.196 391 E C 2.115 178.746 176.600 0.051 0.000 0.996 391 E CA 0.828 57.301 56.400 0.121 0.000 0.832 391 E CB -0.183 29.619 29.700 0.171 0.000 0.756 391 E HN 0.507 nan 8.360 nan 0.000 0.491 392 A N 0.916 123.755 122.820 0.031 0.000 1.849 392 A HA -0.197 4.125 4.320 0.003 0.000 0.217 392 A C 2.371 179.930 177.584 -0.040 0.000 1.202 392 A CA 1.703 53.743 52.037 0.005 0.000 0.629 392 A CB -1.155 17.847 19.000 0.003 0.000 0.834 392 A HN 0.293 nan 8.150 nan 0.000 0.447 393 V N -1.572 118.283 119.914 -0.099 0.000 3.241 393 V HA -0.156 3.966 4.120 0.003 0.000 0.269 393 V C 1.862 177.861 176.094 -0.159 0.000 1.151 393 V CA 2.066 64.283 62.300 -0.139 0.000 1.158 393 V CB -0.753 30.979 31.823 -0.150 0.000 0.764 393 V HN 0.644 nan 8.190 nan 0.000 0.508 394 Y N 0.069 120.190 120.300 -0.298 0.000 2.389 394 Y HA 0.118 4.670 4.550 0.003 0.000 0.292 394 Y C 2.430 178.283 175.900 -0.078 0.000 1.117 394 Y CA 1.229 59.190 58.100 -0.231 0.000 1.195 394 Y CB 0.251 38.541 38.460 -0.283 0.000 1.076 394 Y HN 0.214 nan 8.280 nan 0.000 0.548 395 E N 0.639 120.895 120.200 0.094 0.000 2.267 395 E HA -0.187 4.165 4.350 0.003 0.000 0.197 395 E C 2.064 178.672 176.600 0.013 0.000 0.998 395 E CA 0.842 57.284 56.400 0.071 0.000 0.830 395 E CB -0.214 29.529 29.700 0.073 0.000 0.751 395 E HN 0.556 nan 8.360 nan 0.000 0.491 396 L N 0.488 121.704 121.223 -0.011 0.000 2.265 396 L HA -0.158 4.184 4.340 0.003 0.000 0.215 396 L C 2.303 179.221 176.870 0.080 0.000 1.117 396 L CA 0.974 55.848 54.840 0.057 0.000 0.782 396 L CB -0.525 41.563 42.059 0.048 0.000 0.914 396 L HN 0.100 nan 8.230 nan 0.000 0.441 397 T N -0.414 114.104 114.554 -0.059 0.000 2.737 397 T HA -0.251 4.101 4.350 0.003 0.000 0.269 397 T C 1.845 176.537 174.700 -0.013 0.000 1.040 397 T CA 1.341 63.390 62.100 -0.085 0.000 1.142 397 T CB -0.123 68.592 68.868 -0.256 0.000 0.861 397 T HN 0.340 nan 8.240 nan 0.000 0.456 398 K N 0.411 120.816 120.400 0.007 0.000 2.211 398 K HA 0.028 4.350 4.320 0.003 0.000 0.204 398 K C 2.350 178.980 176.600 0.050 0.000 1.047 398 K CA 0.967 57.271 56.287 0.029 0.000 0.935 398 K CB -0.141 32.383 32.500 0.039 0.000 0.728 398 K HN 0.313 nan 8.250 nan 0.000 0.452 399 M N -0.003 119.657 119.600 0.099 0.000 2.175 399 M HA -0.145 4.337 4.480 0.003 0.000 0.264 399 M C 2.095 178.451 176.300 0.094 0.000 1.063 399 M CA 1.237 56.631 55.300 0.157 0.000 1.119 399 M CB -0.553 32.240 32.600 0.321 0.000 1.377 399 M HN 0.228 nan 8.290 nan 0.000 0.415 400 C N 0.419 119.717 119.300 -0.003 0.000 2.539 400 C HA 0.046 4.508 4.460 0.003 0.000 0.271 400 C C 1.168 176.058 174.990 -0.167 0.000 1.412 400 C CA 0.132 59.049 59.018 -0.169 0.000 1.729 400 C CB -1.373 26.279 27.740 -0.146 0.000 1.739 400 C HN 0.358 nan 8.230 nan 0.000 0.570 401 T N 1.150 115.638 114.554 -0.111 0.000 2.824 401 T HA 0.658 5.011 4.350 0.003 0.000 0.282 401 T C -0.530 174.102 174.700 -0.112 0.000 0.993 401 T CA 0.033 62.018 62.100 -0.192 0.000 0.967 401 T CB 1.486 70.222 68.868 -0.222 0.000 0.960 401 T HN 0.054 nan 8.240 nan 0.000 0.441 402 I N 2.862 123.358 120.570 -0.124 0.000 2.569 402 I HA 0.546 4.718 4.170 0.003 0.000 0.296 402 I C -0.003 176.123 176.117 0.016 0.000 1.028 402 I CA -0.937 60.349 61.300 -0.023 0.000 1.082 402 I CB 1.828 39.822 38.000 -0.011 0.000 1.264 402 I HN 0.305 nan 8.210 nan 0.000 0.429 403 R N 6.852 127.416 120.500 0.106 0.000 2.599 403 R HA 0.809 5.151 4.340 0.003 0.000 0.295 403 R C -1.001 175.461 176.300 0.271 0.000 0.963 403 R CA -0.879 55.342 56.100 0.202 0.000 0.883 403 R CB 2.542 32.923 30.300 0.134 0.000 1.171 403 R HN 0.700 nan 8.270 nan 0.000 0.450 404 M N -0.715 119.051 119.600 0.277 0.000 2.531 404 M HA 0.521 5.003 4.480 0.003 0.000 0.286 404 M C -1.400 175.037 176.300 0.229 0.000 1.232 404 M CA -0.629 54.823 55.300 0.254 0.000 0.877 404 M CB 2.767 35.397 32.600 0.049 0.000 1.726 404 M HN 0.433 nan 8.290 nan 0.000 0.463 405 S N 1.706 117.585 115.700 0.299 0.000 2.502 405 S HA 0.743 5.215 4.470 0.003 0.000 0.304 405 S C -1.457 173.263 174.600 0.200 0.000 1.097 405 S CA -0.572 57.822 58.200 0.323 0.000 1.045 405 S CB 0.796 64.263 63.200 0.445 0.000 1.019 405 S HN 0.560 nan 8.310 nan 0.000 0.481 406 F N 4.755 124.916 119.950 0.350 0.000 2.438 406 F HA 0.388 4.917 4.527 0.003 0.000 0.356 406 F C 1.451 177.427 175.800 0.293 0.000 1.099 406 F CA 0.057 58.219 58.000 0.269 0.000 1.185 406 F CB 0.902 40.017 39.000 0.193 0.000 1.115 406 F HN 0.502 nan 8.300 nan 0.000 0.526 407 V N -0.524 119.674 119.914 0.473 0.000 0.414 407 V HA -0.345 3.777 4.120 0.003 0.000 0.092 407 V C 0.196 176.548 176.094 0.431 0.000 2.653 407 V CA 1.380 63.925 62.300 0.407 0.000 3.769 407 V CB -1.312 30.713 31.823 0.337 0.000 1.032 407 V HN 0.712 nan 8.190 nan 0.000 1.086 408 K N 1.558 122.143 120.400 0.309 0.000 2.182 408 K HA 0.654 4.976 4.320 0.003 0.000 0.262 408 K C 0.290 176.596 176.600 -0.490 0.000 0.957 408 K CA 0.501 56.803 56.287 0.025 0.000 0.842 408 K CB 1.724 34.261 32.500 0.062 0.000 1.099 408 K HN 0.529 nan 8.250 nan 0.000 0.438 409 G N 1.405 109.496 108.800 -1.182 0.000 2.528 409 G HA2 0.507 4.469 3.960 0.003 0.000 0.289 409 G HA3 0.507 4.469 3.960 0.003 0.000 0.289 409 G C -1.111 173.230 174.900 -0.932 0.000 1.192 409 G CA -0.590 43.234 45.100 -2.126 0.000 0.921 409 G HN 0.707 nan 8.290 nan 0.000 0.512 410 W N -0.708 120.007 121.300 -0.974 0.000 3.213 410 W HA 0.670 5.332 4.660 0.003 0.000 0.318 410 W C 0.183 176.581 176.519 -0.202 0.000 1.248 410 W CA -0.544 56.556 57.345 -0.408 0.000 1.187 410 W CB 0.659 29.909 29.460 -0.350 0.000 1.403 410 W HN 1.777 nan 8.180 nan 0.000 0.556 411 G N 0.584 109.414 108.800 0.050 0.000 2.416 411 G HA2 0.354 4.316 3.960 0.003 0.000 0.203 411 G HA3 0.354 4.316 3.960 0.003 0.000 0.203 411 G C -0.134 174.797 174.900 0.052 0.000 1.227 411 G CA -0.048 45.055 45.100 0.005 0.000 1.041 411 G HN 1.971 nan 8.290 nan 0.000 0.546 412 A N -0.076 122.760 122.820 0.027 0.000 3.017 412 A HA 0.559 4.881 4.320 0.003 0.000 0.283 412 A C 0.903 178.507 177.584 0.033 0.000 1.892 412 A CA 2.191 54.253 52.037 0.043 0.000 1.469 412 A CB -0.855 18.187 19.000 0.069 0.000 0.999 412 A HN 1.681 nan 8.150 nan 0.000 0.605 413 E N -0.878 119.331 120.200 0.015 0.000 1.070 413 E HA -0.020 4.332 4.350 0.003 0.000 0.203 413 E C -0.751 175.705 176.600 -0.241 0.000 0.978 413 E CA 0.103 56.433 56.400 -0.117 0.000 0.828 413 E CB -0.449 29.153 29.700 -0.164 0.000 4.933 413 E HN 0.648 nan 8.360 nan 0.000 0.563 414 Y N -0.356 119.912 120.300 -0.053 0.000 2.568 414 Y HA 0.410 4.962 4.550 0.003 0.000 0.327 414 Y C 1.434 177.347 175.900 0.022 0.000 1.163 414 Y CA -0.166 57.917 58.100 -0.027 0.000 1.219 414 Y CB 0.738 39.143 38.460 -0.092 0.000 1.308 414 Y HN 0.053 nan 8.280 nan 0.000 0.503 415 H N 0.778 119.933 119.070 0.141 0.000 2.253 415 H HA -0.007 4.551 4.556 0.003 0.000 0.296 415 H C 0.166 175.542 175.328 0.080 0.000 1.067 415 H CA 1.594 57.690 56.048 0.081 0.000 1.245 415 H CB 0.149 29.951 29.762 0.067 0.000 1.364 415 H HN 0.487 nan 8.280 nan 0.000 0.494 416 R N 1.016 121.635 120.500 0.197 0.000 2.538 416 R HA -0.055 4.287 4.340 0.003 0.000 0.282 416 R C 0.972 177.323 176.300 0.085 0.000 1.009 416 R CA 0.145 56.303 56.100 0.096 0.000 1.063 416 R CB 0.429 30.784 30.300 0.092 0.000 0.945 416 R HN 0.557 nan 8.270 nan 0.000 0.414 417 Q N 1.041 120.860 119.800 0.031 0.000 2.396 417 Q HA 0.075 4.418 4.340 0.003 0.000 0.220 417 Q C -0.420 175.631 176.000 0.085 0.000 0.900 417 Q CA 1.032 56.872 55.803 0.062 0.000 0.925 417 Q CB 0.738 29.480 28.738 0.005 0.000 1.065 417 Q HN 0.615 nan 8.270 nan 0.000 0.535 418 D N -0.127 120.244 120.400 -0.049 0.000 2.342 418 D HA 0.082 4.724 4.640 0.003 0.000 0.243 418 D C 0.622 176.586 176.300 -0.561 0.000 1.019 418 D CA -0.343 53.521 54.000 -0.226 0.000 0.864 418 D CB 2.952 43.628 40.800 -0.207 0.000 1.315 418 D HN -0.261 nan 8.370 nan 0.000 0.468 419 V N 2.121 121.358 119.914 -1.128 0.000 2.759 419 V HA -0.198 3.924 4.120 0.003 0.000 0.256 419 V C 2.366 177.670 176.094 -1.316 0.000 1.080 419 V CA 2.512 63.739 62.300 -1.789 0.000 1.101 419 V CB -0.535 29.738 31.823 -2.583 0.000 0.698 419 V HN 0.797 nan 8.190 nan 0.000 0.477 420 T N -3.046 111.037 114.554 -0.784 0.000 3.007 420 T HA -0.116 4.236 4.350 0.003 0.000 0.270 420 T C 1.748 176.326 174.700 -0.204 0.000 1.107 420 T CA 1.683 63.575 62.100 -0.347 0.000 1.118 420 T CB -0.340 68.397 68.868 -0.217 0.000 0.889 420 T HN 0.491 nan 8.240 nan 0.000 0.506 421 S N 1.329 116.867 115.700 -0.270 0.000 2.470 421 S HA 0.085 4.557 4.470 0.003 0.000 0.225 421 S C 1.266 175.811 174.600 -0.091 0.000 1.006 421 S CA 0.611 58.732 58.200 -0.130 0.000 0.934 421 S CB -0.232 62.909 63.200 -0.098 0.000 0.778 421 S HN 0.913 nan 8.310 nan 0.000 0.517 422 T N 1.287 115.725 114.554 -0.193 0.000 2.907 422 T HA 0.256 4.608 4.350 0.003 0.000 0.298 422 T C -2.045 172.734 174.700 0.132 0.000 1.017 422 T CA -1.705 60.358 62.100 -0.060 0.000 1.118 422 T CB 1.281 70.054 68.868 -0.157 0.000 0.948 422 T HN -0.105 nan 8.240 nan 0.000 0.531 423 P HA 0.146 nan 4.420 nan 0.000 0.216 423 P C 0.012 177.461 177.300 0.248 0.000 1.153 423 P CA 0.242 63.447 63.100 0.176 0.000 0.844 423 P CB 0.196 31.982 31.700 0.143 0.000 0.787 424 C N 0.707 120.226 119.300 0.366 0.000 2.431 424 C HA 0.656 5.118 4.460 0.003 0.000 0.321 424 C C -0.771 174.640 174.990 0.702 0.000 1.202 424 C CA -0.495 58.816 59.018 0.488 0.000 1.398 424 C CB 0.412 28.438 27.740 0.477 0.000 2.047 424 C HN 0.443 nan 8.230 nan 0.000 0.465 425 W N 3.285 124.841 121.300 0.427 0.000 2.982 425 W HA 0.737 5.399 4.660 0.003 0.000 0.344 425 W C -2.072 174.685 176.519 0.396 0.000 1.215 425 W CA -1.315 56.222 57.345 0.320 0.000 1.182 425 W CB 0.475 29.959 29.460 0.039 0.000 1.437 425 W HN 0.732 nan 8.180 nan 0.000 0.570 426 I N -0.859 119.965 120.570 0.424 0.000 2.865 426 I HA 0.671 4.843 4.170 0.003 0.000 0.302 426 I C -1.127 175.159 176.117 0.281 0.000 1.140 426 I CA -0.937 60.494 61.300 0.219 0.000 1.021 426 I CB 2.809 40.958 38.000 0.248 0.000 1.233 426 I HN 0.483 nan 8.210 nan 0.000 0.427 427 E N 4.577 124.867 120.200 0.150 0.000 2.171 427 E HA 0.658 5.010 4.350 0.003 0.000 0.271 427 E C -1.513 175.066 176.600 -0.036 0.000 0.916 427 E CA -0.852 55.632 56.400 0.140 0.000 0.774 427 E CB 2.140 32.000 29.700 0.268 0.000 1.128 427 E HN 0.603 nan 8.360 nan 0.000 0.403 428 I N 3.691 124.159 120.570 -0.170 0.000 2.436 428 I HA 0.275 4.447 4.170 0.003 0.000 0.289 428 I C -0.987 174.913 176.117 -0.362 0.000 1.010 428 I CA -0.732 60.454 61.300 -0.189 0.000 1.098 428 I CB 1.388 39.308 38.000 -0.133 0.000 1.266 428 I HN 0.505 nan 8.210 nan 0.000 0.434 429 H N 5.916 124.912 119.070 -0.122 0.000 2.466 429 H HA 0.486 5.044 4.556 0.003 0.000 0.338 429 H C -0.972 174.278 175.328 -0.130 0.000 1.091 429 H CA -0.777 55.217 56.048 -0.090 0.000 1.207 429 H CB 1.465 31.221 29.762 -0.011 0.000 1.466 429 H HN 0.262 nan 8.280 nan 0.000 0.493 430 L N 3.888 125.044 121.223 -0.110 0.000 2.288 430 L HA 0.141 4.483 4.340 0.003 0.000 0.283 430 L C 1.070 177.857 176.870 -0.138 0.000 1.072 430 L CA 0.254 54.943 54.840 -0.253 0.000 0.862 430 L CB -0.533 41.182 42.059 -0.574 0.000 1.245 430 L HN 0.842 nan 8.230 nan 0.000 0.432 431 H N 1.688 120.605 119.070 -0.255 0.000 2.518 431 H HA -0.107 4.451 4.556 0.003 0.000 0.289 431 H C 1.723 176.819 175.328 -0.387 0.000 1.051 431 H CA 0.572 56.479 56.048 -0.235 0.000 1.280 431 H CB 0.550 30.234 29.762 -0.130 0.000 1.380 431 H HN 0.808 nan 8.280 nan 0.000 0.566 432 G N 2.152 110.735 108.800 -0.361 0.000 2.575 432 G HA2 -0.193 3.769 3.960 0.003 0.000 0.215 432 G HA3 -0.193 3.769 3.960 0.003 0.000 0.215 432 G C -0.808 173.381 174.900 -1.186 0.000 1.262 432 G CA 0.433 45.041 45.100 -0.819 0.000 0.807 432 G HN 0.276 nan 8.290 nan 0.000 0.567 433 P HA -0.126 nan 4.420 nan 0.000 0.215 433 P C 2.183 179.471 177.300 -0.020 0.000 1.163 433 P CA 0.983 64.021 63.100 -0.103 0.000 0.894 433 P CB -0.232 31.155 31.700 -0.522 0.000 0.791 434 L N -0.909 120.218 121.223 -0.159 0.000 2.051 434 L HA -0.270 4.072 4.340 0.003 0.000 0.214 434 L C 2.830 179.641 176.870 -0.098 0.000 1.076 434 L CA 1.781 56.566 54.840 -0.091 0.000 0.758 434 L CB -0.948 41.026 42.059 -0.140 0.000 0.890 434 L HN 0.056 nan 8.230 nan 0.000 0.433 435 Q N -0.864 118.784 119.800 -0.253 0.000 2.170 435 Q HA -0.208 4.134 4.340 0.003 0.000 0.203 435 Q C 2.072 178.046 176.000 -0.044 0.000 0.976 435 Q CA 1.509 57.181 55.803 -0.217 0.000 0.858 435 Q CB -0.000 28.532 28.738 -0.344 0.000 0.907 435 Q HN 0.489 nan 8.270 nan 0.000 0.433 436 W N -0.066 121.307 121.300 0.123 0.000 2.443 436 W HA -0.044 4.618 4.660 0.004 0.000 0.296 436 W C 1.876 178.460 176.519 0.108 0.000 1.202 436 W CA -0.060 57.363 57.345 0.129 0.000 1.312 436 W CB -1.025 28.545 29.460 0.183 0.000 1.120 436 W HN 0.240 nan 8.180 nan 0.000 0.536 437 L N 1.359 122.782 121.223 0.334 0.000 2.051 437 L HA -0.287 4.055 4.340 0.003 0.000 0.214 437 L C 2.156 179.093 176.870 0.111 0.000 1.076 437 L CA 2.618 57.569 54.840 0.186 0.000 0.758 437 L CB -1.158 41.000 42.059 0.165 0.000 0.890 437 L HN -0.076 nan 8.230 nan 0.000 0.433 438 D N -1.113 119.345 120.400 0.096 0.000 2.123 438 D HA -0.225 4.417 4.640 0.003 0.000 0.196 438 D C 1.969 178.323 176.300 0.091 0.000 0.992 438 D CA 1.229 55.269 54.000 0.067 0.000 0.833 438 D CB 0.060 40.881 40.800 0.037 0.000 0.954 438 D HN 0.008 nan 8.370 nan 0.000 0.455 439 K N -0.263 120.212 120.400 0.125 0.000 2.365 439 K HA 0.050 4.372 4.320 0.003 0.000 0.199 439 K C 1.915 178.574 176.600 0.098 0.000 1.045 439 K CA 0.154 56.512 56.287 0.118 0.000 0.962 439 K CB -0.371 32.220 32.500 0.151 0.000 0.759 439 K HN 0.155 nan 8.250 nan 0.000 0.469 440 V N 0.783 120.754 119.914 0.095 0.000 2.256 440 V HA -0.164 3.958 4.120 0.003 0.000 0.240 440 V C 2.145 178.287 176.094 0.080 0.000 1.036 440 V CA 1.342 63.684 62.300 0.070 0.000 1.008 440 V CB -0.428 31.421 31.823 0.044 0.000 0.648 440 V HN 0.154 nan 8.190 nan 0.000 0.453 441 L N -0.267 121.003 121.223 0.079 0.000 2.042 441 L HA -0.193 4.149 4.340 0.003 0.000 0.210 441 L C 2.637 179.600 176.870 0.155 0.000 1.076 441 L CA 1.924 56.838 54.840 0.124 0.000 0.749 441 L CB -1.420 40.704 42.059 0.108 0.000 0.893 441 L HN 0.366 nan 8.230 nan 0.000 0.432 442 T N -0.979 113.644 114.554 0.116 0.000 2.680 442 T HA -0.280 4.072 4.350 0.003 0.000 0.268 442 T C 0.948 175.708 174.700 0.101 0.000 1.033 442 T CA 1.506 63.666 62.100 0.101 0.000 1.152 442 T CB -0.211 68.705 68.868 0.081 0.000 0.859 442 T HN 0.253 nan 8.240 nan 0.000 0.452 443 Q N 0.354 120.213 119.800 0.099 0.000 2.626 443 Q HA 0.621 4.963 4.340 0.003 0.000 0.239 443 Q C -0.932 175.137 176.000 0.114 0.000 1.101 443 Q CA 0.152 56.009 55.803 0.090 0.000 0.918 443 Q CB 0.663 29.442 28.738 0.069 0.000 1.151 443 Q HN 0.338 nan 8.270 nan 0.000 0.531 444 M N 0.358 120.045 119.600 0.146 0.000 2.394 444 M HA 0.264 4.746 4.480 0.003 0.000 0.267 444 M C -0.546 175.866 176.300 0.187 0.000 0.992 444 M CA -0.551 54.870 55.300 0.201 0.000 0.858 444 M CB 1.402 34.181 32.600 0.298 0.000 2.027 444 M HN 0.621 nan 8.290 nan 0.000 0.508 445 G N 1.787 110.629 108.800 0.069 0.000 2.606 445 G HA2 0.428 4.390 3.960 0.003 0.000 0.252 445 G HA3 0.428 4.390 3.960 0.003 0.000 0.252 445 G C 0.371 175.056 174.900 -0.358 0.000 1.206 445 G CA -0.057 45.000 45.100 -0.071 0.000 0.861 445 G HN 0.843 nan 8.290 nan 0.000 0.561 446 S N 1.361 116.838 115.700 -0.372 0.000 2.563 446 S HA 0.176 4.648 4.470 0.003 0.000 0.269 446 S C -2.056 172.116 174.600 -0.712 0.000 1.364 446 S CA -0.650 57.196 58.200 -0.591 0.000 1.010 446 S CB 0.294 63.317 63.200 -0.294 0.000 0.877 446 S HN 0.430 nan 8.310 nan 0.000 0.549 447 P HA 0.227 nan 4.420 nan 0.000 0.271 447 P C 0.613 177.836 177.300 -0.129 0.000 1.233 447 P CA -0.208 62.673 63.100 -0.365 0.000 0.789 447 P CB 0.304 31.905 31.700 -0.165 0.000 0.951 448 H N 1.056 120.063 119.070 -0.105 0.000 2.312 448 H HA -0.083 4.475 4.556 0.003 0.000 0.299 448 H C 0.615 175.906 175.328 -0.061 0.000 1.051 448 H CA 1.417 57.423 56.048 -0.069 0.000 1.227 448 H CB -0.729 29.015 29.762 -0.030 0.000 1.389 448 H HN 0.294 nan 8.280 nan 0.000 0.524 449 N N 1.403 120.059 118.700 -0.074 0.000 2.276 449 N HA -0.053 4.689 4.740 0.003 0.000 0.279 449 N C -0.790 174.635 175.510 -0.141 0.000 1.379 449 N CA 0.676 53.646 53.050 -0.133 0.000 0.886 449 N CB -0.285 38.184 38.487 -0.030 0.000 1.199 449 N HN 0.580 nan 8.380 nan 0.000 0.493 450 A N 4.102 126.813 122.820 -0.181 0.000 2.409 450 A HA 0.330 4.652 4.320 0.003 0.000 0.246 450 A C 0.577 178.109 177.584 -0.088 0.000 1.099 450 A CA -0.197 51.762 52.037 -0.130 0.000 0.789 450 A CB 0.310 19.234 19.000 -0.127 0.000 1.053 450 A HN 0.774 nan 8.150 nan 0.000 0.503 451 I N -0.202 120.326 120.570 -0.070 0.000 2.689 451 I HA 0.467 4.639 4.170 0.003 0.000 0.299 451 I C 0.242 176.335 176.117 -0.041 0.000 1.059 451 I CA -0.489 60.781 61.300 -0.051 0.000 1.055 451 I CB 2.062 40.034 38.000 -0.047 0.000 1.243 451 I HN 0.678 nan 8.210 nan 0.000 0.425 452 S N 2.637 118.318 115.700 -0.031 0.000 2.592 452 S HA 0.165 4.637 4.470 0.003 0.000 0.271 452 S C 0.963 175.550 174.600 -0.021 0.000 1.326 452 S CA 0.179 58.364 58.200 -0.025 0.000 1.024 452 S CB 0.947 64.135 63.200 -0.020 0.000 0.921 452 S HN 0.729 nan 8.310 nan 0.000 0.527 453 S N 2.542 118.230 115.700 -0.019 0.000 2.540 453 S HA 0.161 4.633 4.470 0.003 0.000 0.218 453 S C 0.863 175.456 174.600 -0.012 0.000 0.977 453 S CA -0.029 58.162 58.200 -0.015 0.000 0.918 453 S CB 0.255 63.446 63.200 -0.016 0.000 0.806 453 S HN 0.487 nan 8.310 nan 0.000 0.496 454 V N 1.501 121.408 119.914 -0.012 0.000 3.307 454 V HA 0.227 4.349 4.120 0.003 0.000 0.244 454 V C 1.415 177.504 176.094 -0.008 0.000 1.196 454 V CA 0.715 63.010 62.300 -0.009 0.000 1.132 454 V CB 0.132 31.949 31.823 -0.009 0.000 0.875 454 V HN 0.653 nan 8.190 nan 0.000 0.468 455 S N 0.000 115.695 115.700 -0.009 0.000 2.498 455 S HA 0.000 4.472 4.470 0.003 0.000 0.327 455 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 455 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 455 S HN 0.000 nan 8.310 nan 0.000 0.517