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 1kyn_1_B DATA FIRST_RESID 316 DATA SEQUENCE IIGGRESRPH SRPYMAYLQI PAGQSRcGGF LVREDFVLTA AHcWGSXNIN DATA SEQUENCE VTLGAHNIQR RENTQQHITA RRAIRHPQYN QRTIQNDIML LQLSRRVRRN DATA SEQUENCE RNVNPVALPR AQEGLRPGTL cTVAGWGRVS MRRXXGTDTL REVQLRVQRD DATA SEQUENCE RQcLRIFGSY DPRRQIcVDR REKAAFKGDS GGPLLcNNVX XXXAHGIVSY DATA SEQUENCE GKSSGVXXPP EVFTRVSSFL PWIRTTMRSF 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 316 I HA 0.000 nan 4.170 nan 0.000 0.288 316 I C 0.000 176.178 176.117 0.102 0.000 1.063 316 I CA 0.000 61.378 61.300 0.130 0.000 1.566 316 I CB 0.000 38.041 38.000 0.069 0.000 1.214 317 I N 4.758 125.376 120.570 0.079 0.000 2.371 317 I HA 0.442 4.612 4.170 -0.000 0.000 0.290 317 I C 1.454 177.570 176.117 -0.002 0.000 1.028 317 I CA 0.471 61.772 61.300 0.002 0.000 1.345 317 I CB 1.410 39.341 38.000 -0.115 0.000 1.407 317 I HN 0.905 nan 8.210 nan 0.000 0.501 318 G N 4.188 112.984 108.800 -0.006 0.000 2.189 318 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.267 318 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.267 318 G C 0.604 175.506 174.900 0.003 0.000 0.975 318 G CA 0.146 45.243 45.100 -0.006 0.000 0.644 318 G HN 0.946 nan 8.290 nan 0.000 0.537 319 G N -0.345 108.461 108.800 0.011 0.000 2.621 319 G HA2 0.634 4.594 3.960 -0.000 0.000 0.271 319 G HA3 0.634 4.594 3.960 -0.000 0.000 0.271 319 G C 0.258 175.159 174.900 0.001 0.000 1.236 319 G CA 0.015 45.119 45.100 0.008 0.000 0.958 319 G HN 1.038 nan 8.290 nan 0.000 0.512 320 R N -0.373 120.124 120.500 -0.004 0.000 2.750 320 R HA 0.452 4.792 4.340 -0.000 0.000 0.281 320 R C -0.540 175.753 176.300 -0.011 0.000 0.972 320 R CA -0.746 55.351 56.100 -0.004 0.000 0.912 320 R CB 1.764 32.063 30.300 -0.001 0.000 1.187 320 R HN 0.584 nan 8.270 nan 0.000 0.464 321 E N 1.868 122.065 120.200 -0.006 0.000 2.529 321 E HA 0.006 4.356 4.350 -0.000 0.000 0.259 321 E C -0.739 175.877 176.600 0.027 0.000 0.966 321 E CA 0.200 56.599 56.400 -0.001 0.000 0.937 321 E CB 0.714 30.427 29.700 0.021 0.000 0.923 321 E HN 0.544 nan 8.360 nan 0.000 0.468 322 S N 3.041 118.767 115.700 0.042 0.000 2.592 322 S HA 0.135 4.605 4.470 -0.000 0.000 0.271 322 S C 0.096 174.724 174.600 0.046 0.000 1.326 322 S CA -0.578 57.641 58.200 0.030 0.000 1.024 322 S CB 0.887 64.070 63.200 -0.027 0.000 0.921 322 S HN 0.525 nan 8.310 nan 0.000 0.527 323 R N 2.278 122.753 120.500 -0.043 0.000 2.421 323 R HA 0.123 4.463 4.340 -0.000 0.000 0.305 323 R C -2.556 173.575 176.300 -0.282 0.000 1.039 323 R CA -1.384 54.657 56.100 -0.099 0.000 1.003 323 R CB -0.063 30.203 30.300 -0.056 0.000 0.959 323 R HN 0.263 nan 8.270 nan 0.000 0.427 324 P HA -0.133 nan 4.420 nan 0.000 0.255 324 P C -1.023 176.198 177.300 -0.132 0.000 1.141 324 P CA 1.073 63.683 63.100 -0.816 0.000 0.767 324 P CB 0.096 31.623 31.700 -0.288 0.000 0.726 325 H N 0.245 119.120 119.070 -0.325 0.000 2.958 325 H HA -0.173 4.383 4.556 0.000 0.000 0.274 325 H C 1.252 176.512 175.328 -0.112 0.000 1.184 325 H CA 1.164 57.134 56.048 -0.130 0.000 1.143 325 H CB -2.352 27.363 29.762 -0.078 0.000 1.297 325 H HN 0.475 nan 8.280 nan 0.000 0.356 326 S N -0.057 115.607 115.700 -0.060 0.000 2.489 326 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 326 S C 0.957 175.527 174.600 -0.051 0.000 0.995 326 S CA 0.295 58.474 58.200 -0.035 0.000 0.934 326 S CB 0.388 63.560 63.200 -0.047 0.000 0.771 326 S HN 0.473 nan 8.310 nan 0.000 0.522 327 R N 1.459 121.859 120.500 -0.168 0.000 2.494 327 R HA 0.301 4.641 4.340 -0.000 0.000 0.284 327 R C -2.484 173.521 176.300 -0.492 0.000 1.525 327 R CA -1.789 54.032 56.100 -0.467 0.000 1.460 327 R CB 0.993 30.954 30.300 -0.565 0.000 1.134 327 R HN 0.253 nan 8.270 nan 0.000 0.592 328 P HA -0.207 nan 4.420 nan 0.000 0.216 328 P C 1.097 178.391 177.300 -0.010 0.000 1.153 328 P CA 1.407 64.488 63.100 -0.031 0.000 0.848 328 P CB -0.062 31.702 31.700 0.106 0.000 0.787 329 Y N -2.423 117.967 120.300 0.151 0.000 2.465 329 Y HA 0.028 4.578 4.550 -0.000 0.000 0.289 329 Y C 1.304 177.355 175.900 0.253 0.000 1.150 329 Y CA -0.278 57.939 58.100 0.195 0.000 1.293 329 Y CB -1.640 36.946 38.460 0.210 0.000 0.977 329 Y HN -0.183 nan 8.280 nan 0.000 0.556 330 M N 2.105 121.622 119.600 -0.138 0.000 2.356 330 M HA 0.266 4.746 4.480 -0.000 0.000 0.348 330 M C 0.058 176.572 176.300 0.356 0.000 1.595 330 M CA -0.702 54.679 55.300 0.135 0.000 1.095 330 M CB -0.515 32.064 32.600 -0.034 0.000 1.963 330 M HN 0.385 nan 8.290 nan 0.000 0.459 331 A N 5.148 128.203 122.820 0.392 0.000 2.320 331 A HA 0.588 4.908 4.320 -0.000 0.000 0.334 331 A C -1.475 176.258 177.584 0.248 0.000 1.147 331 A CA -0.560 51.643 52.037 0.277 0.000 0.820 331 A CB 0.838 19.944 19.000 0.177 0.000 1.218 331 A HN 0.687 nan 8.150 nan 0.000 0.482 332 Y N 2.289 122.509 120.300 -0.134 0.000 2.356 332 Y HA 0.546 5.096 4.550 0.000 0.000 0.334 332 Y C -0.697 175.078 175.900 -0.208 0.000 0.958 332 Y CA -0.646 57.222 58.100 -0.386 0.000 1.196 332 Y CB 0.843 38.824 38.460 -0.798 0.000 1.137 332 Y HN 0.577 nan 8.280 nan 0.000 0.485 333 L N 6.142 127.021 121.223 -0.573 0.000 2.326 333 L HA 0.343 4.683 4.340 -0.000 0.000 0.278 333 L C -0.158 176.349 176.870 -0.604 0.000 1.092 333 L CA -0.221 54.358 54.840 -0.436 0.000 0.810 333 L CB 1.140 43.027 42.059 -0.287 0.000 1.153 333 L HN 0.589 nan 8.230 nan 0.000 0.439 334 Q N 4.467 124.062 119.800 -0.342 0.000 2.788 334 Q HA 0.480 4.820 4.340 -0.000 0.000 0.285 334 Q C -1.158 174.723 176.000 -0.199 0.000 1.063 334 Q CA -0.242 55.405 55.803 -0.260 0.000 0.958 334 Q CB 1.343 30.000 28.738 -0.135 0.000 1.211 334 Q HN 0.425 nan 8.270 nan 0.000 0.478 335 I N -1.102 119.343 120.570 -0.208 0.000 3.016 335 I HA 0.228 4.398 4.170 -0.000 0.000 0.307 335 I C -2.234 173.795 176.117 -0.145 0.000 1.516 335 I CA -1.930 59.264 61.300 -0.177 0.000 0.938 335 I CB 1.764 39.635 38.000 -0.216 0.000 1.335 335 I HN -0.016 nan 8.210 nan 0.000 0.553 336 P HA -0.041 nan 4.420 nan 0.000 0.218 336 P C 0.137 177.363 177.300 -0.122 0.000 1.150 336 P CA 2.501 65.600 63.100 -0.002 0.000 0.841 336 P CB 0.203 31.926 31.700 0.039 0.000 0.784 337 A N -4.133 118.620 122.820 -0.112 0.000 2.408 337 A HA 0.366 4.686 4.320 -0.000 0.000 0.195 337 A C 1.586 179.108 177.584 -0.104 0.000 2.215 337 A CA 0.458 52.407 52.037 -0.147 0.000 1.224 337 A CB -0.741 18.179 19.000 -0.133 0.000 0.924 337 A HN 0.253 nan 8.150 nan 0.000 0.450 338 G N -0.121 108.634 108.800 -0.075 0.000 2.688 338 G HA2 0.421 4.381 3.960 -0.000 0.000 0.214 338 G HA3 0.421 4.381 3.960 -0.000 0.000 0.214 338 G C 0.966 175.830 174.900 -0.061 0.000 1.211 338 G CA 1.355 46.420 45.100 -0.058 0.000 0.853 338 G HN 1.132 nan 8.290 nan 0.000 0.591 339 Q N -0.232 119.536 119.800 -0.052 0.000 2.540 339 Q HA 0.474 4.814 4.340 -0.000 0.000 0.256 339 Q C 0.375 176.329 176.000 -0.077 0.000 1.084 339 Q CA 0.503 56.275 55.803 -0.052 0.000 0.956 339 Q CB 0.035 nan 28.738 nan 0.000 1.303 339 Q HN 1.494 nan 8.270 nan 0.000 0.509 340 S N 0.003 115.656 115.700 -0.078 0.000 2.511 340 S HA 0.592 5.062 4.470 -0.000 0.000 0.233 340 S C -0.933 173.579 174.600 -0.146 0.000 1.104 340 S CA -0.472 57.658 58.200 -0.117 0.000 1.129 340 S CB 0.733 63.876 63.200 -0.096 0.000 1.159 340 S HN 1.076 nan 8.310 nan 0.000 0.451 341 R N 2.339 122.710 120.500 -0.215 0.000 4.200 341 R HA 0.555 4.895 4.340 -0.000 0.000 0.288 341 R C -2.021 174.136 176.300 -0.238 0.000 1.035 341 R CA -0.020 55.913 56.100 -0.278 0.000 1.305 341 R CB 0.508 30.755 30.300 -0.089 0.000 1.269 341 R HN 0.788 nan 8.270 nan 0.000 0.508 342 c N 2.130 120.524 118.600 -0.343 0.000 3.292 342 c HA 0.817 5.387 4.570 -0.000 0.000 0.338 342 c C 0.524 174.532 174.090 -0.138 0.000 1.323 342 c CA -0.102 56.117 56.329 -0.183 0.000 1.232 342 c CB 1.889 44.288 42.510 -0.185 0.000 1.517 342 c HN 1.021 nan 8.230 nan 0.000 0.470 343 G N 0.040 108.856 108.800 0.026 0.000 2.537 343 G HA2 0.786 4.746 3.960 -0.000 0.000 0.297 343 G HA3 0.786 4.746 3.960 -0.000 0.000 0.297 343 G C -0.152 174.842 174.900 0.157 0.000 1.310 343 G CA 0.224 45.430 45.100 0.176 0.000 1.027 343 G HN 1.787 nan 8.290 nan 0.000 0.505 344 G N -1.904 107.074 108.800 0.297 0.000 2.376 344 G HA2 0.554 4.514 3.960 -0.000 0.000 0.302 344 G HA3 0.554 4.514 3.960 -0.000 0.000 0.302 344 G C -1.201 173.965 174.900 0.445 0.000 1.586 344 G CA -0.474 44.802 45.100 0.294 0.000 0.907 344 G HN 1.357 nan 8.290 nan 0.000 0.655 345 F N -0.404 119.667 119.950 0.201 0.000 2.576 345 F HA 0.828 5.355 4.527 -0.000 0.000 0.313 345 F C -0.752 175.178 175.800 0.218 0.000 1.078 345 F CA -2.191 55.965 58.000 0.260 0.000 0.921 345 F CB 1.760 40.956 39.000 0.326 0.000 1.232 345 F HN 0.448 nan 8.300 nan 0.000 0.459 346 L N 3.791 125.199 121.223 0.307 0.000 2.385 346 L HA 0.328 4.668 4.340 -0.000 0.000 0.281 346 L C 0.786 177.768 176.870 0.186 0.000 1.106 346 L CA -0.022 54.925 54.840 0.179 0.000 0.856 346 L CB 0.905 43.086 42.059 0.204 0.000 1.186 346 L HN 0.780 nan 8.230 nan 0.000 0.453 347 V N 2.163 122.118 119.914 0.068 0.000 2.825 347 V HA 0.354 4.474 4.120 -0.000 0.000 0.246 347 V C 1.223 177.372 176.094 0.092 0.000 1.068 347 V CA 0.276 62.628 62.300 0.086 0.000 1.088 347 V CB -0.437 31.381 31.823 -0.010 0.000 0.733 347 V HN 0.724 nan 8.190 nan 0.000 0.468 348 R N -0.583 119.987 120.500 0.118 0.000 3.003 348 R HA 0.436 4.776 4.340 -0.000 0.000 0.251 348 R C 0.853 177.231 176.300 0.129 0.000 1.265 348 R CA -0.655 55.523 56.100 0.130 0.000 1.026 348 R CB 1.100 31.506 30.300 0.176 0.000 1.307 348 R HN 0.021 nan 8.270 nan 0.000 0.475 349 E N 1.148 121.416 120.200 0.113 0.000 2.152 349 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 349 E C 0.369 176.997 176.600 0.046 0.000 0.983 349 E CA 1.400 57.845 56.400 0.075 0.000 0.818 349 E CB 0.074 29.809 29.700 0.058 0.000 0.758 349 E HN 0.517 nan 8.360 nan 0.000 0.467 350 D N -1.403 119.027 120.400 0.050 0.000 2.650 350 D HA 0.090 4.730 4.640 -0.000 0.000 0.265 350 D C -0.543 175.582 176.300 -0.292 0.000 1.339 350 D CA -0.363 53.573 54.000 -0.108 0.000 0.816 350 D CB -0.583 40.118 40.800 -0.164 0.000 1.091 350 D HN -0.104 nan 8.370 nan 0.000 0.483 351 F N 0.112 120.042 119.950 -0.033 0.000 2.581 351 F HA 0.459 4.986 4.527 -0.000 0.000 0.311 351 F C -0.591 175.164 175.800 -0.075 0.000 1.113 351 F CA -0.927 57.039 58.000 -0.058 0.000 0.935 351 F CB 2.525 41.482 39.000 -0.072 0.000 1.232 351 F HN -0.284 nan 8.300 nan 0.000 0.445 352 V N 4.366 124.339 119.914 0.098 0.000 2.656 352 V HA 0.485 4.605 4.120 -0.000 0.000 0.307 352 V C -1.171 174.845 176.094 -0.131 0.000 1.051 352 V CA -0.806 61.468 62.300 -0.042 0.000 0.893 352 V CB 2.170 33.976 31.823 -0.029 0.000 0.999 352 V HN 0.496 nan 8.190 nan 0.000 0.426 353 L N 3.932 124.884 121.223 -0.453 0.000 2.282 353 L HA 0.842 5.182 4.340 -0.000 0.000 0.288 353 L C -0.020 176.640 176.870 -0.351 0.000 1.033 353 L CA 0.831 55.368 54.840 -0.504 0.000 0.807 353 L CB 1.517 43.047 42.059 -0.882 0.000 1.209 353 L HN 0.896 nan 8.230 nan 0.000 0.423 354 T N 3.208 117.709 114.554 -0.088 0.000 2.843 354 T HA 0.774 5.124 4.350 -0.000 0.000 0.302 354 T C -0.733 173.942 174.700 -0.042 0.000 1.232 354 T CA -0.089 62.009 62.100 -0.003 0.000 1.009 354 T CB 1.204 70.051 68.868 -0.036 0.000 1.254 354 T HN 0.875 nan 8.240 nan 0.000 0.504 355 A N 1.229 123.996 122.820 -0.088 0.000 2.555 355 A HA 0.520 4.840 4.320 -0.000 0.000 0.233 355 A C 1.604 179.030 177.584 -0.264 0.000 1.060 355 A CA 0.566 52.497 52.037 -0.176 0.000 0.759 355 A CB -0.447 18.394 19.000 -0.266 0.000 0.995 355 A HN 1.374 nan 8.150 nan 0.000 0.506 356 A N 0.733 123.355 122.820 -0.329 0.000 2.209 356 A HA -0.004 4.316 4.320 -0.000 0.000 0.212 356 A C 1.495 178.759 177.584 -0.533 0.000 1.158 356 A CA 1.332 53.080 52.037 -0.482 0.000 0.742 356 A CB -0.720 17.813 19.000 -0.777 0.000 0.790 356 A HN 1.058 nan 8.150 nan 0.000 0.472 357 H N -3.635 115.221 119.070 -0.356 0.000 2.575 357 H HA 0.113 4.669 4.556 -0.000 0.000 0.267 357 H C 0.710 176.047 175.328 0.015 0.000 0.966 357 H CA 0.592 56.563 56.048 -0.128 0.000 1.165 357 H CB -0.459 29.300 29.762 -0.006 0.000 1.433 357 H HN 0.304 nan 8.280 nan 0.000 0.544 358 c N 2.132 120.492 118.600 -0.401 0.000 2.454 358 c HA 0.093 4.663 4.570 -0.000 0.000 0.321 358 c C 0.673 174.728 174.090 -0.059 0.000 1.299 358 c CA -0.873 55.305 56.329 -0.253 0.000 1.683 358 c CB -2.690 39.625 42.510 -0.324 0.000 1.772 358 c HN 0.601 nan 8.230 nan 0.000 0.596 359 W N 1.151 122.368 121.300 -0.138 0.000 2.150 359 W HA 0.508 5.168 4.660 0.001 0.000 0.341 359 W C 0.487 176.975 176.519 -0.050 0.000 1.276 359 W CA 1.172 58.467 57.345 -0.082 0.000 1.238 359 W CB 0.452 29.879 29.460 -0.055 0.000 1.128 359 W HN 0.313 nan 8.180 nan 0.000 0.581 360 G N 2.140 110.202 108.800 -1.229 0.000 2.660 360 G HA2 0.500 4.460 3.960 -0.000 0.000 0.290 360 G HA3 0.500 4.460 3.960 -0.000 0.000 0.290 360 G C -1.337 172.647 174.900 -1.527 0.000 1.432 360 G CA -0.616 43.756 45.100 -1.212 0.000 0.807 360 G HN 0.699 nan 8.290 nan 0.000 0.485 364 I N 1.601 122.053 120.570 -0.197 0.000 2.392 364 I HA 0.321 4.491 4.170 -0.000 0.000 0.295 364 I C 0.363 176.404 176.117 -0.125 0.000 0.985 364 I CA -0.829 60.366 61.300 -0.175 0.000 1.221 364 I CB 1.440 39.332 38.000 -0.180 0.000 1.366 364 I HN 0.284 nan 8.210 nan 0.000 0.467 365 N N 6.324 124.955 118.700 -0.116 0.000 2.558 365 N HA 0.325 5.065 4.740 -0.000 0.000 0.242 365 N C -0.943 174.531 175.510 -0.060 0.000 0.979 365 N CA -0.402 52.602 53.050 -0.077 0.000 0.931 365 N CB 1.028 39.471 38.487 -0.073 0.000 1.122 365 N HN 0.313 nan 8.380 nan 0.000 0.508 366 V N 2.019 121.910 119.914 -0.039 0.000 2.785 366 V HA 0.522 4.642 4.120 -0.000 0.000 0.300 366 V C 0.508 176.633 176.094 0.052 0.000 1.062 366 V CA -0.384 61.907 62.300 -0.014 0.000 1.029 366 V CB 1.431 33.243 31.823 -0.019 0.000 1.024 366 V HN 0.594 nan 8.190 nan 0.000 0.477 367 T N 5.131 119.735 114.554 0.084 0.000 3.050 367 T HA 0.485 4.835 4.350 -0.000 0.000 0.310 367 T C -0.785 173.968 174.700 0.089 0.000 0.978 367 T CA -0.399 61.780 62.100 0.132 0.000 1.013 367 T CB 0.926 69.919 68.868 0.208 0.000 1.000 367 T HN 0.265 nan 8.240 nan 0.000 0.447 368 L N 1.569 122.833 121.223 0.068 0.000 2.358 368 L HA 0.718 5.058 4.340 -0.000 0.000 0.268 368 L C 1.321 178.232 176.870 0.068 0.000 1.032 368 L CA 0.150 55.040 54.840 0.083 0.000 0.805 368 L CB 0.531 42.636 42.059 0.076 0.000 1.253 368 L HN 1.032 nan 8.230 nan 0.000 0.452 369 G N 1.662 110.522 108.800 0.100 0.000 2.351 369 G HA2 0.065 4.025 3.960 -0.000 0.000 0.297 369 G HA3 0.065 4.025 3.960 -0.000 0.000 0.297 369 G C -0.031 174.928 174.900 0.097 0.000 1.054 369 G CA 0.397 45.569 45.100 0.120 0.000 1.123 369 G HN 1.051 nan 8.290 nan 0.000 0.512 370 A N -0.832 122.023 122.820 0.057 0.000 2.566 370 A HA 0.936 5.256 4.320 -0.000 0.000 0.292 370 A C 0.061 177.694 177.584 0.082 0.000 1.112 370 A CA 0.523 52.583 52.037 0.039 0.000 0.707 370 A CB 1.433 20.458 19.000 0.042 0.000 1.302 370 A HN 1.124 nan 8.150 nan 0.000 0.409 371 H N 0.033 119.085 119.070 -0.030 0.000 2.006 371 H HA 0.234 4.790 4.556 -0.000 0.000 0.189 371 H C -0.120 175.360 175.328 0.253 0.000 0.887 371 H CA 0.934 57.001 56.048 0.030 0.000 0.958 371 H CB 0.438 30.102 29.762 -0.163 0.000 1.163 371 H HN 0.546 nan 8.280 nan 0.000 0.364 372 N N 1.371 120.137 118.700 0.110 0.000 2.621 372 N HA 0.131 4.871 4.740 -0.000 0.000 0.237 372 N C 0.441 175.915 175.510 -0.060 0.000 0.997 372 N CA -0.173 52.886 53.050 0.014 0.000 0.918 372 N CB 0.134 38.628 38.487 0.011 0.000 1.122 372 N HN 0.402 nan 8.380 nan 0.000 0.510 373 I N 0.416 120.847 120.570 -0.231 0.000 2.567 373 I HA -0.089 4.081 4.170 -0.000 0.000 0.257 373 I C 1.524 177.483 176.117 -0.262 0.000 1.184 373 I CA 0.836 61.866 61.300 -0.451 0.000 1.451 373 I CB -0.160 37.175 38.000 -1.108 0.000 1.089 373 I HN 0.314 nan 8.210 nan 0.000 0.441 374 Q N 1.466 121.168 119.800 -0.162 0.000 2.466 374 Q HA 0.185 4.525 4.340 -0.000 0.000 0.210 374 Q C 0.048 176.014 176.000 -0.056 0.000 0.961 374 Q CA 0.535 56.281 55.803 -0.096 0.000 0.953 374 Q CB -0.071 28.632 28.738 -0.058 0.000 1.011 374 Q HN 0.505 nan 8.270 nan 0.000 0.516 375 R N 0.007 120.480 120.500 -0.046 0.000 2.604 375 R HA 0.334 4.674 4.340 -0.000 0.000 0.281 375 R C -0.539 175.771 176.300 0.015 0.000 1.020 375 R CA -0.691 55.405 56.100 -0.007 0.000 0.899 375 R CB 1.573 31.883 30.300 0.015 0.000 1.205 375 R HN -0.083 nan 8.270 nan 0.000 0.450 376 R N 2.576 123.094 120.500 0.030 0.000 2.605 376 R HA 0.035 4.375 4.340 -0.000 0.000 0.271 376 R C -0.548 175.795 176.300 0.072 0.000 1.418 376 R CA 0.269 56.410 56.100 0.069 0.000 1.102 376 R CB 0.095 30.431 30.300 0.060 0.000 1.131 376 R HN 0.502 nan 8.270 nan 0.000 0.554 377 E N 1.331 121.581 120.200 0.083 0.000 2.313 377 E HA -0.027 4.323 4.350 -0.000 0.000 0.276 377 E C 0.991 177.621 176.600 0.050 0.000 1.031 377 E CA -0.348 56.100 56.400 0.082 0.000 0.857 377 E CB 0.744 30.521 29.700 0.128 0.000 1.040 377 E HN 0.450 nan 8.360 nan 0.000 0.408 378 N N 1.696 120.417 118.700 0.036 0.000 2.381 378 N HA -0.182 4.558 4.740 -0.000 0.000 0.182 378 N C 1.357 176.864 175.510 -0.005 0.000 1.025 378 N CA 1.555 54.609 53.050 0.006 0.000 0.888 378 N CB -0.604 37.885 38.487 0.004 0.000 0.965 378 N HN 0.523 nan 8.380 nan 0.000 0.438 379 T N -3.380 111.193 114.554 0.031 0.000 3.023 379 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 379 T C 0.829 175.546 174.700 0.029 0.000 1.093 379 T CA 0.053 62.181 62.100 0.047 0.000 1.129 379 T CB -0.265 68.678 68.868 0.125 0.000 0.899 379 T HN 0.189 nan 8.240 nan 0.000 0.491 380 Q N 1.222 121.016 119.800 -0.009 0.000 2.386 380 Q HA 0.195 4.535 4.340 -0.000 0.000 0.282 380 Q C -0.397 175.424 176.000 -0.299 0.000 1.050 380 Q CA 0.432 56.166 55.803 -0.114 0.000 0.918 380 Q CB 0.390 29.064 28.738 -0.107 0.000 1.266 380 Q HN 0.490 nan 8.270 nan 0.000 0.423 381 Q N 1.800 121.442 119.800 -0.262 0.000 2.394 381 Q HA 0.170 4.510 4.340 -0.000 0.000 0.261 381 Q C -1.403 174.497 176.000 -0.167 0.000 1.023 381 Q CA -0.501 55.162 55.803 -0.234 0.000 0.720 381 Q CB 0.928 29.621 28.738 -0.074 0.000 1.241 381 Q HN 0.557 nan 8.270 nan 0.000 0.483 382 H N 4.240 123.306 119.070 -0.006 0.000 3.014 382 H HA 0.281 4.837 4.556 -0.000 0.000 0.266 382 H C -0.360 174.956 175.328 -0.020 0.000 1.455 382 H CA -0.075 55.964 56.048 -0.015 0.000 1.402 382 H CB -0.383 29.367 29.762 -0.020 0.000 1.626 382 H HN 0.472 nan 8.280 nan 0.000 0.520 383 I N 2.359 122.971 120.570 0.070 0.000 2.362 383 I HA 0.094 4.264 4.170 -0.000 0.000 0.289 383 I C 1.003 177.119 176.117 -0.002 0.000 0.994 383 I CA -0.800 60.511 61.300 0.018 0.000 1.158 383 I CB 1.710 39.706 38.000 -0.007 0.000 1.315 383 I HN 0.360 nan 8.210 nan 0.000 0.451 384 T N 3.111 117.654 114.554 -0.018 0.000 2.868 384 T HA 0.546 4.896 4.350 -0.000 0.000 0.292 384 T C 0.231 174.894 174.700 -0.061 0.000 1.028 384 T CA -0.781 61.294 62.100 -0.042 0.000 1.059 384 T CB 1.306 70.147 68.868 -0.045 0.000 0.991 384 T HN 0.659 nan 8.240 nan 0.000 0.531 385 A N 2.454 125.229 122.820 -0.075 0.000 2.350 385 A HA 0.385 4.705 4.320 -0.000 0.000 0.293 385 A C 1.464 179.000 177.584 -0.080 0.000 1.231 385 A CA -0.598 51.388 52.037 -0.085 0.000 0.883 385 A CB -0.130 18.817 19.000 -0.087 0.000 1.133 385 A HN 1.057 nan 8.150 nan 0.000 0.533 386 R N 2.033 122.479 120.500 -0.091 0.000 2.189 386 R HA 0.016 4.356 4.340 -0.000 0.000 0.218 386 R C 0.710 176.977 176.300 -0.056 0.000 1.074 386 R CA 1.263 57.316 56.100 -0.077 0.000 0.991 386 R CB 0.120 30.362 30.300 -0.097 0.000 0.883 386 R HN 0.660 nan 8.270 nan 0.000 0.457 387 R N 0.047 120.513 120.500 -0.056 0.000 2.542 387 R HA 0.257 4.597 4.340 -0.000 0.000 0.284 387 R C -2.175 174.149 176.300 0.040 0.000 1.167 387 R CA -0.194 55.906 56.100 0.001 0.000 1.000 387 R CB 1.617 31.914 30.300 -0.005 0.000 1.229 387 R HN 0.123 nan 8.270 nan 0.000 0.416 388 A N 6.562 129.450 122.820 0.113 0.000 2.540 388 A HA 0.358 4.678 4.320 -0.000 0.000 0.340 388 A C -0.282 177.476 177.584 0.291 0.000 1.424 388 A CA -0.642 51.508 52.037 0.189 0.000 0.940 388 A CB 0.031 19.138 19.000 0.178 0.000 1.149 388 A HN 0.737 nan 8.150 nan 0.000 0.505 389 I N 2.045 122.754 120.570 0.230 0.000 2.428 389 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 389 I C 0.394 176.669 176.117 0.263 0.000 1.019 389 I CA -0.334 61.110 61.300 0.240 0.000 1.351 389 I CB 0.684 38.824 38.000 0.233 0.000 1.412 389 I HN 0.657 nan 8.210 nan 0.000 0.513 390 R N 4.693 125.289 120.500 0.161 0.000 2.720 390 R HA 0.322 4.662 4.340 -0.000 0.000 0.272 390 R C -0.530 175.814 176.300 0.073 0.000 0.991 390 R CA -0.949 55.177 56.100 0.043 0.000 1.010 390 R CB 0.865 31.091 30.300 -0.123 0.000 1.141 390 R HN 0.574 nan 8.270 nan 0.000 0.494 391 H N 3.169 122.098 119.070 -0.235 0.000 2.964 391 H HA 0.030 4.586 4.556 -0.000 0.000 0.328 391 H C -1.714 173.526 175.328 -0.146 0.000 1.030 391 H CA -1.556 54.218 56.048 -0.458 0.000 1.445 391 H CB 1.343 30.760 29.762 -0.575 0.000 1.449 391 H HN 0.331 nan 8.280 nan 0.000 0.581 392 P HA -0.137 nan 4.420 nan 0.000 0.218 392 P C 0.339 177.762 177.300 0.205 0.000 1.146 392 P CA 1.320 64.519 63.100 0.166 0.000 0.813 392 P CB 0.383 32.158 31.700 0.124 0.000 0.778 393 Q N -2.115 117.891 119.800 0.344 0.000 2.141 393 Q HA 0.110 4.450 4.340 -0.000 0.000 0.248 393 Q C -0.328 175.634 176.000 -0.064 0.000 0.834 393 Q CA -0.621 55.216 55.803 0.057 0.000 1.096 393 Q CB -0.344 28.395 28.738 0.001 0.000 1.189 393 Q HN 0.323 nan 8.270 nan 0.000 0.471 394 Y N 2.713 122.943 120.300 -0.116 0.000 2.730 394 Y HA 0.123 4.673 4.550 0.000 0.000 0.354 394 Y C -0.216 175.624 175.900 -0.099 0.000 1.139 394 Y CA -0.773 57.240 58.100 -0.145 0.000 1.516 394 Y CB -0.013 38.384 38.460 -0.104 0.000 1.204 394 Y HN -0.015 nan 8.280 nan 0.000 0.520 395 N N 4.871 123.288 118.700 -0.471 0.000 2.497 395 N HA 0.005 4.745 4.740 -0.000 0.000 0.271 395 N C 0.530 175.564 175.510 -0.793 0.000 1.142 395 N CA 0.127 52.880 53.050 -0.495 0.000 0.965 395 N CB 1.451 39.790 38.487 -0.247 0.000 1.077 395 N HN 0.911 nan 8.380 nan 0.000 0.462 396 Q N 2.647 122.061 119.800 -0.644 0.000 2.402 396 Q HA 0.174 4.514 4.340 -0.000 0.000 0.206 396 Q C 1.298 177.141 176.000 -0.262 0.000 0.919 396 Q CA 0.734 56.238 55.803 -0.498 0.000 0.923 396 Q CB 0.364 28.905 28.738 -0.328 0.000 1.048 396 Q HN 0.550 nan 8.270 nan 0.000 0.515 397 R N -1.119 119.247 120.500 -0.222 0.000 2.075 397 R HA 0.018 4.358 4.340 -0.000 0.000 0.220 397 R C 2.178 178.389 176.300 -0.148 0.000 1.118 397 R CA 1.707 57.715 56.100 -0.153 0.000 0.986 397 R CB 0.067 30.296 30.300 -0.118 0.000 0.884 397 R HN 0.320 nan 8.270 nan 0.000 0.439 398 T N -1.666 112.804 114.554 -0.140 0.000 3.081 398 T HA 0.130 4.480 4.350 -0.000 0.000 0.255 398 T C 0.832 175.478 174.700 -0.090 0.000 1.113 398 T CA 0.120 62.162 62.100 -0.096 0.000 1.082 398 T CB -0.126 68.707 68.868 -0.060 0.000 0.939 398 T HN 0.232 nan 8.240 nan 0.000 0.506 399 I N 0.182 120.675 120.570 -0.128 0.000 6.214 399 I HA -0.189 3.981 4.170 -0.000 0.000 0.126 399 I C -0.076 176.110 176.117 0.114 0.000 1.821 399 I CA 0.063 61.353 61.300 -0.016 0.000 2.045 399 I CB -2.062 35.894 38.000 -0.073 0.000 3.452 399 I HN 0.326 nan 8.210 nan 0.000 0.172 400 Q N 1.113 120.928 119.800 0.026 0.000 2.226 400 Q HA 0.580 4.920 4.340 -0.000 0.000 0.256 400 Q C 0.624 176.649 176.000 0.041 0.000 0.962 400 Q CA -0.492 55.340 55.803 0.048 0.000 0.887 400 Q CB 0.995 29.728 28.738 -0.008 0.000 1.282 400 Q HN 0.293 nan 8.270 nan 0.000 0.449 401 N N 1.590 120.303 118.700 0.022 0.000 2.756 401 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 401 N C -1.561 173.832 175.510 -0.194 0.000 1.062 401 N CA 0.821 53.737 53.050 -0.225 0.000 0.696 401 N CB -0.948 37.169 38.487 -0.617 0.000 0.946 401 N HN 0.550 nan 8.380 nan 0.000 0.548 402 D N 1.044 121.379 120.400 -0.109 0.000 2.619 402 D HA 0.380 5.020 4.640 -0.000 0.000 0.224 402 D C -0.088 176.041 176.300 -0.285 0.000 1.133 402 D CA -0.018 53.914 54.000 -0.113 0.000 1.017 402 D CB -0.221 40.637 40.800 0.097 0.000 1.077 402 D HN 0.535 nan 8.370 nan 0.000 0.503 403 I N 1.928 122.258 120.570 -0.400 0.000 2.656 403 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 403 I C -1.793 174.184 176.117 -0.232 0.000 1.144 403 I CA -0.884 60.211 61.300 -0.342 0.000 1.038 403 I CB 1.654 39.322 38.000 -0.553 0.000 1.244 403 I HN 0.138 nan 8.210 nan 0.000 0.420 404 M N 7.927 127.494 119.600 -0.055 0.000 2.433 404 M HA 0.545 5.025 4.480 -0.000 0.000 0.290 404 M C -2.315 174.087 176.300 0.170 0.000 1.173 404 M CA -0.575 54.784 55.300 0.098 0.000 0.905 404 M CB 2.239 34.852 32.600 0.021 0.000 1.692 404 M HN 0.596 nan 8.290 nan 0.000 0.462 405 L N 4.454 125.846 121.223 0.282 0.000 2.331 405 L HA 0.638 4.978 4.340 -0.000 0.000 0.275 405 L C -1.328 175.650 176.870 0.179 0.000 1.022 405 L CA -0.850 54.113 54.840 0.205 0.000 0.812 405 L CB 2.012 44.180 42.059 0.181 0.000 1.257 405 L HN 0.728 nan 8.230 nan 0.000 0.435 406 L N 3.278 124.580 121.223 0.131 0.000 2.388 406 L HA 0.363 4.703 4.340 -0.000 0.000 0.267 406 L C -0.327 176.474 176.870 -0.115 0.000 0.995 406 L CA -0.262 54.592 54.840 0.023 0.000 0.864 406 L CB 1.501 43.550 42.059 -0.016 0.000 1.216 406 L HN 0.556 nan 8.230 nan 0.000 0.430 407 Q N 4.488 124.128 119.800 -0.267 0.000 2.348 407 Q HA 0.314 4.654 4.340 -0.000 0.000 0.251 407 Q C -0.320 175.462 176.000 -0.363 0.000 1.113 407 Q CA -0.457 54.950 55.803 -0.660 0.000 0.902 407 Q CB 0.579 28.896 28.738 -0.702 0.000 1.333 407 Q HN 0.570 nan 8.270 nan 0.000 0.457 408 L N 2.224 123.263 121.223 -0.307 0.000 2.516 408 L HA -0.076 4.264 4.340 -0.000 0.000 0.288 408 L C 1.675 178.448 176.870 -0.161 0.000 1.246 408 L CA 0.339 55.073 54.840 -0.176 0.000 0.844 408 L CB 0.189 42.172 42.059 -0.125 0.000 1.106 408 L HN 0.762 nan 8.230 nan 0.000 0.509 409 S N 1.681 117.318 115.700 -0.105 0.000 2.555 409 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 409 S C 0.573 175.129 174.600 -0.073 0.000 0.978 409 S CA 0.091 58.241 58.200 -0.084 0.000 0.934 409 S CB -0.026 63.139 63.200 -0.059 0.000 0.766 409 S HN 0.833 nan 8.310 nan 0.000 0.533 410 R N -0.930 119.525 120.500 -0.075 0.000 2.733 410 R HA 0.524 4.864 4.340 -0.000 0.000 0.272 410 R C -1.496 174.770 176.300 -0.057 0.000 1.029 410 R CA -1.171 54.895 56.100 -0.057 0.000 0.888 410 R CB 0.638 30.916 30.300 -0.037 0.000 1.251 410 R HN 0.044 nan 8.270 nan 0.000 0.464 411 R N 1.549 122.027 120.500 -0.038 0.000 2.216 411 R HA 0.212 4.552 4.340 -0.000 0.000 0.332 411 R C 0.249 176.543 176.300 -0.010 0.000 1.056 411 R CA -0.379 55.707 56.100 -0.023 0.000 0.901 411 R CB 0.973 31.267 30.300 -0.010 0.000 1.039 411 R HN 0.537 nan 8.270 nan 0.000 0.456 412 V N 2.723 122.636 119.914 -0.002 0.000 2.928 412 V HA 0.042 4.162 4.120 -0.000 0.000 0.307 412 V C 0.247 176.350 176.094 0.014 0.000 1.105 412 V CA -0.243 62.062 62.300 0.009 0.000 1.223 412 V CB 0.396 32.235 31.823 0.028 0.000 0.930 412 V HN 0.879 nan 8.190 nan 0.000 0.499 413 R N 3.129 123.636 120.500 0.011 0.000 2.608 413 R HA 0.406 4.746 4.340 -0.000 0.000 0.277 413 R C 0.239 176.554 176.300 0.024 0.000 1.341 413 R CA -0.567 55.540 56.100 0.013 0.000 1.199 413 R CB 0.059 30.361 30.300 0.003 0.000 1.156 413 R HN 0.817 nan 8.270 nan 0.000 0.558 414 R N 2.887 123.407 120.500 0.032 0.000 2.485 414 R HA -0.119 4.221 4.340 -0.000 0.000 0.304 414 R C -0.709 175.614 176.300 0.038 0.000 0.934 414 R CA 1.123 57.249 56.100 0.043 0.000 1.102 414 R CB 0.106 30.433 30.300 0.045 0.000 0.906 414 R HN 1.014 nan 8.270 nan 0.000 0.407 415 N N 0.866 119.593 118.700 0.045 0.000 3.106 415 N HA 0.211 4.951 4.740 -0.000 0.000 0.253 415 N C -0.243 175.295 175.510 0.046 0.000 1.506 415 N CA -0.991 52.081 53.050 0.036 0.000 0.876 415 N CB 0.713 39.214 38.487 0.024 0.000 1.452 415 N HN 0.091 nan 8.380 nan 0.000 0.542 416 R N 0.022 120.541 120.500 0.032 0.000 2.261 416 R HA -0.059 4.280 4.340 -0.000 0.000 0.236 416 R C 0.197 176.529 176.300 0.054 0.000 1.141 416 R CA 1.229 57.350 56.100 0.035 0.000 1.001 416 R CB -1.231 29.074 30.300 0.008 0.000 0.866 416 R HN 0.699 nan 8.270 nan 0.000 0.468 417 N N -0.747 117.992 118.700 0.066 0.000 2.322 417 N HA 0.046 4.786 4.740 -0.000 0.000 0.181 417 N C -0.646 174.940 175.510 0.126 0.000 1.088 417 N CA -0.053 53.073 53.050 0.127 0.000 0.885 417 N CB 1.043 39.623 38.487 0.154 0.000 1.013 417 N HN -0.161 nan 8.380 nan 0.000 0.472 418 V N 2.086 122.060 119.914 0.099 0.000 2.567 418 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 418 V C -1.479 174.680 176.094 0.108 0.000 1.047 418 V CA -1.009 61.353 62.300 0.103 0.000 0.880 418 V CB 1.192 33.063 31.823 0.081 0.000 1.009 418 V HN 0.348 nan 8.190 nan 0.000 0.429 419 N N 3.668 122.456 118.700 0.147 0.000 2.635 419 N HA 0.528 5.268 4.740 -0.000 0.000 0.260 419 N C -3.400 172.233 175.510 0.205 0.000 1.078 419 N CA -1.398 51.741 53.050 0.148 0.000 1.012 419 N CB 2.318 40.881 38.487 0.127 0.000 1.677 419 N HN 0.253 nan 8.380 nan 0.000 0.514 420 P HA -0.093 nan 4.420 nan 0.000 0.271 420 P C -0.741 176.657 177.300 0.163 0.000 1.212 420 P CA -0.345 62.864 63.100 0.181 0.000 0.788 420 P CB 0.540 32.315 31.700 0.125 0.000 0.865 421 V N 1.076 121.072 119.914 0.136 0.000 2.628 421 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 421 V C -0.380 175.717 176.094 0.005 0.000 1.045 421 V CA -1.025 61.245 62.300 -0.050 0.000 0.905 421 V CB 1.354 32.956 31.823 -0.368 0.000 0.997 421 V HN 0.709 nan 8.190 nan 0.000 0.436 422 A N 6.992 129.789 122.820 -0.038 0.000 2.520 422 A HA 0.484 4.804 4.320 -0.000 0.000 0.245 422 A C -0.223 177.373 177.584 0.019 0.000 1.072 422 A CA 0.115 52.152 52.037 0.000 0.000 0.761 422 A CB -0.224 18.770 19.000 -0.010 0.000 1.004 422 A HN 0.906 nan 8.150 nan 0.000 0.499 423 L N 3.692 124.944 121.223 0.049 0.000 2.375 423 L HA 0.429 4.769 4.340 -0.000 0.000 0.268 423 L C -1.814 175.065 176.870 0.016 0.000 1.058 423 L CA -2.050 52.827 54.840 0.062 0.000 0.803 423 L CB 1.528 43.643 42.059 0.093 0.000 1.212 423 L HN 0.509 nan 8.230 nan 0.000 0.451 424 P HA 0.275 nan 4.420 nan 0.000 0.274 424 P C -1.252 176.010 177.300 -0.064 0.000 1.256 424 P CA -0.679 62.355 63.100 -0.110 0.000 0.795 424 P CB 0.514 31.941 31.700 -0.455 0.000 1.038 425 R N 0.121 120.590 120.500 -0.053 0.000 2.577 425 R HA 0.599 4.939 4.340 -0.000 0.000 0.269 425 R C 0.191 176.471 176.300 -0.035 0.000 1.084 425 R CA -0.649 55.435 56.100 -0.027 0.000 1.163 425 R CB -0.428 29.866 30.300 -0.011 0.000 1.100 425 R HN 0.497 nan 8.270 nan 0.000 0.547 426 A N 1.932 124.742 122.820 -0.018 0.000 2.531 426 A HA 0.048 4.368 4.320 -0.000 0.000 0.236 426 A C -0.002 177.568 177.584 -0.025 0.000 1.062 426 A CA -0.153 51.873 52.037 -0.018 0.000 0.760 426 A CB -0.046 18.948 19.000 -0.010 0.000 0.995 426 A HN 0.756 nan 8.150 nan 0.000 0.501 427 Q N -1.238 118.542 119.800 -0.033 0.000 2.393 427 Q HA -0.224 4.116 4.340 -0.000 0.000 0.235 427 Q C 0.060 176.048 176.000 -0.021 0.000 0.823 427 Q CA 1.659 57.444 55.803 -0.030 0.000 1.284 427 Q CB -2.057 26.667 28.738 -0.023 0.000 1.669 427 Q HN 1.015 nan 8.270 nan 0.000 0.597 428 E N 1.373 121.553 120.200 -0.034 0.000 2.161 428 E HA 0.366 4.716 4.350 -0.000 0.000 0.263 428 E C 0.788 177.391 176.600 0.006 0.000 1.185 428 E CA 0.743 57.131 56.400 -0.021 0.000 0.938 428 E CB -0.053 29.608 29.700 -0.066 0.000 1.023 428 E HN 0.302 nan 8.360 nan 0.000 0.433 429 G N 3.036 111.862 108.800 0.043 0.000 2.611 429 G HA2 0.350 4.310 3.960 -0.000 0.000 0.273 429 G HA3 0.350 4.310 3.960 -0.000 0.000 0.273 429 G C -0.850 174.129 174.900 0.133 0.000 1.305 429 G CA -0.433 44.707 45.100 0.067 0.000 1.010 429 G HN 0.560 nan 8.290 nan 0.000 0.509 430 L N -0.016 121.272 121.223 0.107 0.000 2.422 430 L HA 0.350 4.690 4.340 -0.000 0.000 0.263 430 L C 0.523 177.420 176.870 0.044 0.000 1.372 430 L CA -0.629 54.265 54.840 0.090 0.000 0.857 430 L CB 0.416 42.556 42.059 0.136 0.000 1.024 430 L HN 0.562 nan 8.230 nan 0.000 0.507 431 R N 2.417 122.934 120.500 0.030 0.000 2.678 431 R HA 0.124 4.464 4.340 -0.000 0.000 0.264 431 R C -2.133 174.173 176.300 0.010 0.000 0.995 431 R CA -1.128 54.985 56.100 0.021 0.000 1.098 431 R CB -0.328 29.980 30.300 0.013 0.000 0.949 431 R HN 0.353 nan 8.270 nan 0.000 0.422 432 P HA 0.004 nan 4.420 nan 0.000 0.269 432 P C 0.616 177.914 177.300 -0.003 0.000 1.215 432 P CA 0.461 63.567 63.100 0.010 0.000 0.780 432 P CB 0.619 32.331 31.700 0.020 0.000 0.898 433 G N 0.056 108.850 108.800 -0.010 0.000 2.194 433 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 433 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 433 G C 0.305 175.187 174.900 -0.029 0.000 0.987 433 G CA 0.106 45.197 45.100 -0.016 0.000 0.635 433 G HN 0.636 nan 8.290 nan 0.000 0.520 434 T N 1.156 115.687 114.554 -0.040 0.000 2.898 434 T HA 0.487 4.837 4.350 -0.000 0.000 0.301 434 T C -0.067 174.591 174.700 -0.071 0.000 1.049 434 T CA 0.224 62.287 62.100 -0.063 0.000 1.095 434 T CB 1.936 70.751 68.868 -0.088 0.000 0.976 434 T HN 0.610 nan 8.240 nan 0.000 0.539 435 L N 3.225 124.401 121.223 -0.078 0.000 2.295 435 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 435 L C -0.668 176.142 176.870 -0.100 0.000 1.018 435 L CA -0.543 54.252 54.840 -0.075 0.000 0.841 435 L CB -0.526 41.500 42.059 -0.055 0.000 1.218 435 L HN 0.798 nan 8.230 nan 0.000 0.424 436 c N 1.788 120.318 118.600 -0.118 0.000 2.423 436 c HA 0.836 5.406 4.570 -0.000 0.000 0.378 436 c C 0.378 174.402 174.090 -0.109 0.000 1.244 436 c CA -0.536 55.706 56.329 -0.145 0.000 1.978 436 c CB 1.964 44.345 42.510 -0.215 0.000 2.252 436 c HN 0.812 nan 8.230 nan 0.000 0.526 437 T N 0.885 115.379 114.554 -0.101 0.000 2.937 437 T HA 0.495 4.845 4.350 -0.000 0.000 0.297 437 T C -1.088 173.587 174.700 -0.040 0.000 0.991 437 T CA -0.168 61.899 62.100 -0.054 0.000 0.990 437 T CB 1.427 70.279 68.868 -0.027 0.000 0.991 437 T HN 0.606 nan 8.240 nan 0.000 0.440 438 V N 3.145 123.056 119.914 -0.006 0.000 2.581 438 V HA 0.963 5.083 4.120 -0.000 0.000 0.303 438 V C -0.574 175.550 176.094 0.049 0.000 1.041 438 V CA -0.407 61.925 62.300 0.054 0.000 0.907 438 V CB 1.218 33.139 31.823 0.163 0.000 0.994 438 V HN 1.084 nan 8.190 nan 0.000 0.442 439 A N 4.157 127.004 122.820 0.046 0.000 2.479 439 A HA 1.087 5.407 4.320 -0.000 0.000 0.296 439 A C -0.023 177.539 177.584 -0.038 0.000 1.121 439 A CA -0.135 51.879 52.037 -0.039 0.000 0.743 439 A CB 1.921 20.859 19.000 -0.104 0.000 1.323 439 A HN 2.234 nan 8.150 nan 0.000 0.415 440 G N -1.435 107.255 108.800 -0.183 0.000 2.328 440 G HA2 0.345 4.305 3.960 -0.000 0.000 0.299 440 G HA3 0.345 4.305 3.960 -0.000 0.000 0.299 440 G C -0.633 174.186 174.900 -0.135 0.000 1.435 440 G CA -0.638 44.411 45.100 -0.084 0.000 0.865 440 G HN 0.791 nan 8.290 nan 0.000 0.601 441 W N 1.148 122.523 121.300 0.125 0.000 3.325 441 W HA 0.343 5.003 4.660 -0.000 0.000 0.370 441 W C 1.349 177.932 176.519 0.107 0.000 1.169 441 W CA -0.158 57.251 57.345 0.108 0.000 1.874 441 W CB 0.561 30.124 29.460 0.171 0.000 1.076 441 W HN 0.852 nan 8.180 nan 0.000 0.684 442 G N 1.551 110.520 108.800 0.281 0.000 2.794 442 G HA2 0.020 3.980 3.960 -0.000 0.000 0.249 442 G HA3 0.020 3.980 3.960 -0.000 0.000 0.249 442 G C -0.103 174.905 174.900 0.180 0.000 1.236 442 G CA -0.433 44.789 45.100 0.203 0.000 0.880 442 G HN 0.097 nan 8.290 nan 0.000 0.586 443 R N -0.991 119.611 120.500 0.170 0.000 2.401 443 R HA 0.197 4.537 4.340 -0.000 0.000 0.299 443 R C 1.508 177.954 176.300 0.244 0.000 1.064 443 R CA -0.032 56.183 56.100 0.192 0.000 1.000 443 R CB 1.417 31.828 30.300 0.184 0.000 0.973 443 R HN 0.359 nan 8.270 nan 0.000 0.438 444 V N 1.351 121.362 119.914 0.161 0.000 2.809 444 V HA -0.050 4.070 4.120 -0.000 0.000 0.256 444 V C 0.452 176.610 176.094 0.107 0.000 1.080 444 V CA 2.060 64.430 62.300 0.115 0.000 1.102 444 V CB -0.092 31.771 31.823 0.067 0.000 0.705 444 V HN 0.802 nan 8.190 nan 0.000 0.475 445 S N -1.543 114.250 115.700 0.155 0.000 2.727 445 S HA 0.469 4.939 4.470 -0.000 0.000 0.278 445 S C -0.186 174.560 174.600 0.244 0.000 1.186 445 S CA -0.298 57.978 58.200 0.128 0.000 0.836 445 S CB 1.307 64.544 63.200 0.062 0.000 1.186 445 S HN 0.098 nan 8.310 nan 0.000 0.499 446 M N 0.928 120.654 119.600 0.210 0.000 2.495 446 M HA 0.404 4.884 4.480 -0.000 0.000 0.237 446 M C 1.772 178.149 176.300 0.129 0.000 1.131 446 M CA 0.214 55.655 55.300 0.235 0.000 1.032 446 M CB -0.039 32.697 32.600 0.227 0.000 1.513 446 M HN 0.712 nan 8.290 nan 0.000 0.488 447 R N -1.000 119.560 120.500 0.099 0.000 2.310 447 R HA 0.221 4.561 4.340 -0.000 0.000 0.199 447 R C 0.656 176.993 176.300 0.062 0.000 0.891 447 R CA 0.134 56.274 56.100 0.067 0.000 1.060 447 R CB 0.883 31.213 30.300 0.049 0.000 1.188 447 R HN 0.048 nan 8.270 nan 0.000 0.607 452 T N -0.688 113.919 114.554 0.088 0.000 3.047 452 T HA 0.485 4.835 4.350 -0.000 0.000 0.340 452 T C -0.891 173.871 174.700 0.103 0.000 1.421 452 T CA 0.162 62.306 62.100 0.073 0.000 1.090 452 T CB 1.683 70.584 68.868 0.055 0.000 1.292 452 T HN 0.354 nan 8.240 nan 0.000 0.480 453 D N 1.924 122.361 120.400 0.063 0.000 2.327 453 D HA 0.115 4.755 4.640 -0.000 0.000 0.205 453 D C 1.121 177.484 176.300 0.105 0.000 0.989 453 D CA 0.477 54.513 54.000 0.060 0.000 0.873 453 D CB 0.280 41.083 40.800 0.004 0.000 0.955 453 D HN 0.687 nan 8.370 nan 0.000 0.515 454 T N -0.696 113.857 114.554 -0.002 0.000 2.829 454 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 454 T C 0.100 174.576 174.700 -0.374 0.000 0.990 454 T CA -1.006 60.950 62.100 -0.239 0.000 1.028 454 T CB 2.069 70.686 68.868 -0.419 0.000 0.951 454 T HN -0.020 nan 8.240 nan 0.000 0.460 455 L N 4.078 124.844 121.223 -0.761 0.000 2.584 455 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 455 L C 0.376 176.942 176.870 -0.505 0.000 1.195 455 L CA 0.244 54.408 54.840 -1.127 0.000 0.920 455 L CB 0.085 41.331 42.059 -1.355 0.000 1.173 455 L HN 0.694 nan 8.230 nan 0.000 0.489 456 R N 4.256 124.536 120.500 -0.366 0.000 2.875 456 R HA 0.717 5.057 4.340 -0.000 0.000 0.251 456 R C -0.980 175.235 176.300 -0.140 0.000 1.123 456 R CA -0.837 55.162 56.100 -0.169 0.000 1.064 456 R CB 1.514 31.761 30.300 -0.088 0.000 1.205 456 R HN 0.786 nan 8.270 nan 0.000 0.503 457 E N -0.882 119.277 120.200 -0.069 0.000 2.437 457 E HA 0.640 4.990 4.350 -0.000 0.000 0.280 457 E C -1.648 174.945 176.600 -0.011 0.000 1.044 457 E CA -1.040 55.335 56.400 -0.041 0.000 0.826 457 E CB 2.297 31.968 29.700 -0.049 0.000 1.358 457 E HN 0.243 nan 8.360 nan 0.000 0.459 458 V N 0.063 119.978 119.914 0.002 0.000 3.236 458 V HA 0.243 4.363 4.120 -0.000 0.000 0.287 458 V C -1.829 174.267 176.094 0.002 0.000 1.491 458 V CA -0.593 61.710 62.300 0.006 0.000 1.037 458 V CB 2.300 34.135 31.823 0.019 0.000 1.160 458 V HN 0.768 nan 8.190 nan 0.000 0.453 459 Q N 4.189 123.985 119.800 -0.007 0.000 2.235 459 Q HA 0.646 4.986 4.340 -0.000 0.000 0.250 459 Q C -1.330 174.659 176.000 -0.018 0.000 0.909 459 Q CA -0.461 55.329 55.803 -0.021 0.000 0.910 459 Q CB 2.298 31.022 28.738 -0.024 0.000 1.223 459 Q HN 0.621 nan 8.270 nan 0.000 0.432 460 L N 2.272 123.471 121.223 -0.041 0.000 2.404 460 L HA 0.429 4.769 4.340 -0.000 0.000 0.272 460 L C -0.307 176.529 176.870 -0.057 0.000 0.980 460 L CA -0.844 53.975 54.840 -0.035 0.000 0.836 460 L CB 1.908 43.950 42.059 -0.030 0.000 1.238 460 L HN 0.462 nan 8.230 nan 0.000 0.408 461 R N 2.880 123.360 120.500 -0.034 0.000 2.343 461 R HA 0.284 4.624 4.340 -0.000 0.000 0.326 461 R C -0.769 175.513 176.300 -0.030 0.000 1.055 461 R CA -0.283 55.796 56.100 -0.035 0.000 0.961 461 R CB 0.424 30.711 30.300 -0.021 0.000 0.978 461 R HN 0.392 nan 8.270 nan 0.000 0.443 462 V N 6.191 126.077 119.914 -0.047 0.000 2.509 462 V HA -0.051 4.069 4.120 -0.000 0.000 0.297 462 V C 0.680 176.773 176.094 -0.002 0.000 1.014 462 V CA 0.485 62.767 62.300 -0.030 0.000 1.127 462 V CB 0.392 32.190 31.823 -0.041 0.000 0.925 462 V HN 0.779 nan 8.190 nan 0.000 0.480 463 Q N 4.254 124.065 119.800 0.017 0.000 2.180 463 Q HA 0.502 4.842 4.340 -0.000 0.000 0.241 463 Q C -0.105 175.917 176.000 0.036 0.000 0.970 463 Q CA -0.929 54.886 55.803 0.021 0.000 0.919 463 Q CB 1.648 30.397 28.738 0.019 0.000 1.222 463 Q HN 0.625 nan 8.270 nan 0.000 0.482 464 R N 0.801 121.321 120.500 0.033 0.000 2.643 464 R HA 0.006 4.346 4.340 -0.000 0.000 0.270 464 R C 0.268 176.608 176.300 0.068 0.000 1.061 464 R CA -0.307 55.823 56.100 0.050 0.000 1.107 464 R CB 0.266 30.589 30.300 0.038 0.000 0.999 464 R HN 0.530 nan 8.270 nan 0.000 0.460 465 D N 1.394 121.865 120.400 0.119 0.000 2.384 465 D HA -0.143 4.497 4.640 -0.000 0.000 0.222 465 D C 1.657 178.038 176.300 0.134 0.000 0.976 465 D CA 0.763 54.886 54.000 0.206 0.000 0.915 465 D CB -0.006 40.974 40.800 0.299 0.000 0.896 465 D HN 0.368 nan 8.370 nan 0.000 0.523 466 R N 0.739 121.285 120.500 0.077 0.000 2.070 466 R HA -0.140 4.200 4.340 -0.000 0.000 0.233 466 R C 1.769 178.078 176.300 0.016 0.000 1.137 466 R CA 1.183 57.313 56.100 0.051 0.000 0.945 466 R CB -0.110 30.211 30.300 0.035 0.000 0.845 466 R HN 0.139 nan 8.270 nan 0.000 0.430 467 Q N 0.568 120.364 119.800 -0.008 0.000 1.927 467 Q HA -0.176 4.164 4.340 -0.000 0.000 0.210 467 Q C 2.412 178.365 176.000 -0.078 0.000 1.001 467 Q CA 1.897 57.677 55.803 -0.038 0.000 0.862 467 Q CB -1.269 27.449 28.738 -0.032 0.000 0.934 467 Q HN 0.431 nan 8.270 nan 0.000 0.420 468 c N 0.771 119.289 118.600 -0.136 0.000 2.400 468 c HA -0.102 4.468 4.570 -0.000 0.000 0.291 468 c C 2.476 176.484 174.090 -0.138 0.000 1.372 468 c CA 0.151 56.361 56.329 -0.199 0.000 1.800 468 c CB -1.165 40.962 42.510 -0.638 0.000 1.869 468 c HN 0.363 nan 8.230 nan 0.000 0.533 469 L N 0.540 121.740 121.223 -0.038 0.000 2.395 469 L HA 0.109 4.449 4.340 -0.000 0.000 0.218 469 L C 2.253 179.160 176.870 0.062 0.000 1.130 469 L CA 1.534 56.442 54.840 0.113 0.000 0.826 469 L CB -0.956 41.193 42.059 0.149 0.000 0.941 469 L HN 0.299 nan 8.230 nan 0.000 0.451 470 R N -1.151 119.346 120.500 -0.004 0.000 2.577 470 R HA 0.232 4.572 4.340 -0.000 0.000 0.344 470 R C 0.927 177.174 176.300 -0.088 0.000 1.037 470 R CA 0.206 56.291 56.100 -0.026 0.000 1.102 470 R CB 0.609 30.894 30.300 -0.025 0.000 1.313 470 R HN 0.287 nan 8.270 nan 0.000 0.561 471 I N -1.110 119.369 120.570 -0.152 0.000 3.623 471 I HA 0.212 4.382 4.170 -0.000 0.000 0.253 471 I C -0.100 175.791 176.117 -0.376 0.000 1.144 471 I CA -0.045 61.042 61.300 -0.356 0.000 1.461 471 I CB -0.025 37.592 38.000 -0.638 0.000 1.575 471 I HN -0.192 nan 8.210 nan 0.000 0.445 472 F N 1.275 121.248 119.950 0.038 0.000 2.370 472 F HA 0.440 4.967 4.527 -0.000 0.000 0.324 472 F C 1.460 177.331 175.800 0.118 0.000 1.116 472 F CA -0.172 57.896 58.000 0.114 0.000 1.123 472 F CB 0.452 39.585 39.000 0.221 0.000 1.238 472 F HN -0.075 nan 8.300 nan 0.000 0.536 473 G N -0.173 108.809 108.800 0.303 0.000 2.499 473 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.213 473 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.213 473 G C 0.314 175.338 174.900 0.207 0.000 1.230 473 G CA 0.057 45.268 45.100 0.185 0.000 0.813 473 G HN 0.455 nan 8.290 nan 0.000 0.542 474 S N 0.693 116.511 115.700 0.196 0.000 3.729 474 S HA 0.373 4.843 4.470 -0.000 0.000 0.235 474 S C -1.302 173.465 174.600 0.278 0.000 1.367 474 S CA -0.448 57.855 58.200 0.170 0.000 0.907 474 S CB -0.295 62.951 63.200 0.078 0.000 1.471 474 S HN 0.349 nan 8.310 nan 0.000 0.476 475 Y N 2.670 123.069 120.300 0.166 0.000 2.328 475 Y HA 0.458 5.009 4.550 0.000 0.000 0.337 475 Y C -0.635 175.327 175.900 0.103 0.000 0.966 475 Y CA -1.382 56.813 58.100 0.157 0.000 1.136 475 Y CB 0.802 39.383 38.460 0.203 0.000 1.170 475 Y HN 0.260 nan 8.280 nan 0.000 0.470 476 D N 8.898 128.986 120.400 -0.520 0.000 2.392 476 D HA 0.307 4.947 4.640 -0.000 0.000 0.228 476 D C -2.030 173.880 176.300 -0.650 0.000 1.074 476 D CA -2.640 51.106 54.000 -0.424 0.000 0.838 476 D CB 2.073 42.758 40.800 -0.193 0.000 1.067 476 D HN 0.349 nan 8.370 nan 0.000 0.511 477 P HA -0.079 nan 4.420 nan 0.000 0.228 477 P C 1.188 178.400 177.300 -0.147 0.000 1.151 477 P CA 0.487 63.415 63.100 -0.287 0.000 0.770 477 P CB 0.598 32.273 31.700 -0.042 0.000 0.786 478 R N -0.021 120.387 120.500 -0.153 0.000 2.100 478 R HA 0.119 4.459 4.340 -0.000 0.000 0.220 478 R C 2.270 178.501 176.300 -0.115 0.000 1.091 478 R CA 0.985 57.019 56.100 -0.111 0.000 0.986 478 R CB 0.164 30.397 30.300 -0.112 0.000 0.888 478 R HN 0.070 nan 8.270 nan 0.000 0.444 479 R N -1.112 119.323 120.500 -0.109 0.000 2.419 479 R HA 0.199 4.539 4.340 -0.000 0.000 0.235 479 R C 0.086 176.457 176.300 0.118 0.000 0.899 479 R CA 0.043 56.142 56.100 -0.003 0.000 1.048 479 R CB 0.919 31.238 30.300 0.030 0.000 1.182 479 R HN 0.174 nan 8.270 nan 0.000 0.544 480 Q N 0.773 120.545 119.800 -0.047 0.000 2.297 480 Q HA 0.572 4.912 4.340 -0.000 0.000 0.269 480 Q C -0.702 175.348 176.000 0.084 0.000 1.051 480 Q CA -0.740 55.059 55.803 -0.007 0.000 0.869 480 Q CB 2.756 31.398 28.738 -0.161 0.000 1.346 480 Q HN -0.010 nan 8.270 nan 0.000 0.457 481 I N 0.054 120.793 120.570 0.281 0.000 2.582 481 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 481 I C -0.894 175.446 176.117 0.371 0.000 1.066 481 I CA -0.918 60.575 61.300 0.323 0.000 1.053 481 I CB 2.095 40.225 38.000 0.216 0.000 1.241 481 I HN 0.564 nan 8.210 nan 0.000 0.421 482 c N 7.262 126.040 118.600 0.297 0.000 2.200 482 c HA 0.628 5.198 4.570 -0.000 0.000 0.328 482 c C 0.010 174.163 174.090 0.105 0.000 1.148 482 c CA -0.197 56.197 56.329 0.109 0.000 1.624 482 c CB -1.009 41.497 42.510 -0.007 0.000 2.167 482 c HN 0.508 nan 8.230 nan 0.000 0.484 483 V N 6.232 126.235 119.914 0.149 0.000 2.495 483 V HA 0.471 4.591 4.120 -0.000 0.000 0.298 483 V C -0.339 175.833 176.094 0.129 0.000 1.031 483 V CA -0.374 61.987 62.300 0.103 0.000 0.871 483 V CB 1.753 33.589 31.823 0.023 0.000 0.988 483 V HN 0.750 nan 8.190 nan 0.000 0.432 484 D N 3.688 124.105 120.400 0.029 0.000 2.381 484 D HA 0.290 4.930 4.640 -0.000 0.000 0.235 484 D C 1.304 177.610 176.300 0.010 0.000 1.068 484 D CA -0.659 53.350 54.000 0.014 0.000 0.832 484 D CB 1.717 42.520 40.800 0.005 0.000 1.101 484 D HN 0.641 nan 8.370 nan 0.000 0.515 485 R N 3.321 123.825 120.500 0.006 0.000 2.117 485 R HA -0.158 4.182 4.340 -0.000 0.000 0.243 485 R C 1.538 177.833 176.300 -0.008 0.000 1.143 485 R CA 0.878 56.976 56.100 -0.003 0.000 0.968 485 R CB -0.229 30.064 30.300 -0.013 0.000 0.863 485 R HN 0.214 nan 8.270 nan 0.000 0.444 486 R N 1.045 121.541 120.500 -0.008 0.000 2.341 486 R HA -0.047 4.293 4.340 -0.000 0.000 0.213 486 R C 0.346 176.640 176.300 -0.009 0.000 1.082 486 R CA 1.290 57.385 56.100 -0.009 0.000 1.017 486 R CB 0.123 30.418 30.300 -0.008 0.000 0.860 486 R HN 0.587 nan 8.270 nan 0.000 0.473 487 E N -0.496 119.700 120.200 -0.008 0.000 2.989 487 E HA 0.319 4.669 4.350 -0.000 0.000 0.182 487 E C -1.043 175.549 176.600 -0.013 0.000 0.730 487 E CA -1.148 55.247 56.400 -0.009 0.000 1.204 487 E CB 0.468 30.166 29.700 -0.004 0.000 1.863 487 E HN -0.086 nan 8.360 nan 0.000 0.366 488 K N -0.536 119.854 120.400 -0.018 0.000 6.984 488 K HA 0.096 4.416 4.320 -0.000 0.000 0.664 488 K C -1.149 175.464 176.600 0.021 0.000 2.558 488 K CA 0.310 56.595 56.287 -0.004 0.000 1.934 488 K CB -1.591 30.911 32.500 0.003 0.000 2.338 488 K HN 0.809 nan 8.250 nan 0.000 0.216 489 A N 0.979 123.823 122.820 0.040 0.000 2.452 489 A HA 0.735 5.055 4.320 -0.000 0.000 0.294 489 A C -1.115 176.549 177.584 0.134 0.000 1.010 489 A CA -0.556 51.539 52.037 0.096 0.000 0.613 489 A CB 0.322 19.381 19.000 0.098 0.000 1.363 489 A HN 1.726 nan 8.150 nan 0.000 0.463 490 A N -0.248 122.690 122.820 0.196 0.000 2.406 490 A HA 0.699 5.019 4.320 -0.000 0.000 0.243 490 A C -0.214 177.540 177.584 0.283 0.000 1.082 490 A CA 0.693 52.854 52.037 0.207 0.000 0.786 490 A CB 0.070 19.175 19.000 0.175 0.000 1.029 490 A HN 1.988 nan 8.150 nan 0.000 0.495 491 F N -0.410 119.571 119.950 0.052 0.000 3.305 491 F HA 0.461 4.988 4.527 0.000 0.000 0.330 491 F C 0.010 175.844 175.800 0.057 0.000 1.233 491 F CA -1.157 56.873 58.000 0.050 0.000 0.962 491 F CB 0.692 39.724 39.000 0.055 0.000 1.540 491 F HN 0.543 nan 8.300 nan 0.000 0.524 492 K N 0.814 120.793 120.400 -0.700 0.000 2.453 492 K HA 0.396 4.716 4.320 -0.000 0.000 0.280 492 K C 0.493 177.019 176.600 -0.123 0.000 1.045 492 K CA 1.470 57.461 56.287 -0.494 0.000 1.059 492 K CB -0.321 31.752 32.500 -0.713 0.000 0.901 492 K HN 0.889 nan 8.250 nan 0.000 0.475 493 G N 3.617 112.396 108.800 -0.036 0.000 2.213 493 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 493 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 493 G C 0.381 175.347 174.900 0.110 0.000 0.992 493 G CA 0.162 45.292 45.100 0.050 0.000 0.632 493 G HN 0.725 nan 8.290 nan 0.000 0.511 494 D N 0.800 121.261 120.400 0.103 0.000 2.354 494 D HA 0.212 4.852 4.640 -0.000 0.000 0.209 494 D C 1.271 177.634 176.300 0.105 0.000 1.015 494 D CA 0.562 54.643 54.000 0.134 0.000 0.867 494 D CB 0.172 41.054 40.800 0.136 0.000 0.933 494 D HN 0.272 nan 8.370 nan 0.000 0.520 495 S N -0.198 115.549 115.700 0.079 0.000 2.811 495 S HA 0.255 4.725 4.470 -0.000 0.000 0.325 495 S C 1.404 176.024 174.600 0.034 0.000 1.224 495 S CA 0.937 59.190 58.200 0.087 0.000 1.125 495 S CB 0.104 63.439 63.200 0.225 0.000 0.867 495 S HN 0.523 nan 8.310 nan 0.000 0.512 496 G N 3.180 112.019 108.800 0.065 0.000 2.352 496 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.204 496 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.204 496 G C 0.399 175.458 174.900 0.264 0.000 1.004 496 G CA -0.237 44.930 45.100 0.110 0.000 0.648 496 G HN 1.101 nan 8.290 nan 0.000 0.491 497 G N 2.207 111.152 108.800 0.242 0.000 2.353 497 G HA2 0.482 4.442 3.960 -0.000 0.000 0.239 497 G HA3 0.482 4.442 3.960 -0.000 0.000 0.239 497 G C -1.826 173.229 174.900 0.258 0.000 1.295 497 G CA 0.241 45.510 45.100 0.282 0.000 0.884 497 G HN 0.400 nan 8.290 nan 0.000 0.537 498 P HA 0.218 nan 4.420 nan 0.000 0.282 498 P C -0.632 176.623 177.300 -0.074 0.000 1.249 498 P CA -0.759 62.194 63.100 -0.245 0.000 0.806 498 P CB 1.859 32.888 31.700 -1.119 0.000 0.984 499 L N 4.306 125.466 121.223 -0.105 0.000 2.287 499 L HA 0.301 4.641 4.340 -0.000 0.000 0.280 499 L C -0.748 176.007 176.870 -0.192 0.000 1.055 499 L CA -0.467 54.240 54.840 -0.222 0.000 0.863 499 L CB -0.477 41.202 42.059 -0.634 0.000 1.245 499 L HN 0.148 nan 8.230 nan 0.000 0.432 500 L N 4.864 125.996 121.223 -0.152 0.000 2.313 500 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 500 L C -0.473 176.300 176.870 -0.162 0.000 1.092 500 L CA -0.046 54.708 54.840 -0.143 0.000 0.831 500 L CB 0.622 42.609 42.059 -0.120 0.000 1.159 500 L HN 0.541 nan 8.230 nan 0.000 0.442 501 c N 3.255 121.721 118.600 -0.224 0.000 2.346 501 c HA 0.429 4.999 4.570 -0.000 0.000 0.326 501 c C 0.171 174.099 174.090 -0.270 0.000 1.224 501 c CA -0.996 55.153 56.329 -0.300 0.000 1.408 501 c CB 0.358 42.577 42.510 -0.486 0.000 2.089 501 c HN 0.949 nan 8.230 nan 0.000 0.456 502 N N 2.364 120.967 118.700 -0.162 0.000 2.816 502 N HA -0.173 4.567 4.740 -0.000 0.000 0.247 502 N C -0.040 175.427 175.510 -0.071 0.000 1.100 502 N CA 1.081 54.068 53.050 -0.104 0.000 0.687 502 N CB -1.443 36.980 38.487 -0.105 0.000 1.003 502 N HN 0.976 nan 8.380 nan 0.000 0.554 503 N N -2.425 116.230 118.700 -0.075 0.000 2.725 503 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 503 N C -0.640 174.819 175.510 -0.084 0.000 1.103 503 N CA 1.425 54.432 53.050 -0.072 0.000 0.707 503 N CB -0.773 37.688 38.487 -0.043 0.000 1.043 503 N HN 0.411 nan 8.380 nan 0.000 0.553 510 H N 1.501 120.487 119.070 -0.140 0.000 2.451 510 H HA 0.224 4.780 4.556 0.000 0.000 0.294 510 H C 1.317 176.638 175.328 -0.012 0.000 1.028 510 H CA 1.239 57.252 56.048 -0.059 0.000 1.349 510 H CB 1.055 30.772 29.762 -0.075 0.000 1.444 510 H HN 0.735 nan 8.280 nan 0.000 0.538 511 G N 0.205 109.042 108.800 0.063 0.000 2.714 511 G HA2 0.571 4.531 3.960 -0.000 0.000 0.292 511 G HA3 0.571 4.531 3.960 -0.000 0.000 0.292 511 G C -1.241 173.817 174.900 0.264 0.000 1.308 511 G CA -0.604 44.592 45.100 0.159 0.000 0.964 511 G HN 0.088 nan 8.290 nan 0.000 0.484 512 I N 0.348 121.183 120.570 0.441 0.000 2.478 512 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 512 I C -0.183 176.045 176.117 0.185 0.000 1.042 512 I CA -1.091 60.425 61.300 0.360 0.000 1.067 512 I CB 2.315 40.477 38.000 0.271 0.000 1.233 512 I HN 0.145 nan 8.210 nan 0.000 0.431 513 V N 4.557 124.457 119.914 -0.025 0.000 2.486 513 V HA -0.060 4.060 4.120 -0.000 0.000 0.290 513 V C 1.017 176.961 176.094 -0.250 0.000 0.991 513 V CA 0.616 62.567 62.300 -0.581 0.000 1.142 513 V CB 0.322 31.973 31.823 -0.287 0.000 0.926 513 V HN 1.005 nan 8.190 nan 0.000 0.472 514 S N 4.275 119.769 115.700 -0.343 0.000 2.460 514 S HA 0.293 4.763 4.470 -0.000 0.000 0.185 514 S C 0.241 174.805 174.600 -0.059 0.000 0.908 514 S CA 0.619 58.759 58.200 -0.099 0.000 0.894 514 S CB 0.253 63.353 63.200 -0.165 0.000 0.855 514 S HN 0.834 nan 8.310 nan 0.000 0.574 515 Y N -1.845 118.321 120.300 -0.222 0.000 2.818 515 Y HA 0.824 5.374 4.550 -0.000 0.000 0.322 515 Y C -0.061 175.702 175.900 -0.228 0.000 1.323 515 Y CA -0.619 57.356 58.100 -0.210 0.000 1.090 515 Y CB 0.753 39.092 38.460 -0.202 0.000 1.328 515 Y HN 0.553 nan 8.280 nan 0.000 0.482 516 G N -0.079 108.851 108.800 0.217 0.000 2.340 516 G HA2 0.297 4.257 3.960 -0.000 0.000 0.299 516 G HA3 0.297 4.257 3.960 -0.000 0.000 0.299 516 G C -2.060 173.130 174.900 0.484 0.000 1.291 516 G CA -1.478 43.779 45.100 0.262 0.000 0.841 516 G HN 0.533 nan 8.290 nan 0.000 0.500 517 K N 0.958 121.662 120.400 0.508 0.000 2.436 517 K HA 0.147 4.467 4.320 -0.000 0.000 0.282 517 K C 1.051 177.827 176.600 0.294 0.000 1.044 517 K CA 0.072 56.555 56.287 0.325 0.000 1.028 517 K CB 1.409 34.016 32.500 0.178 0.000 0.919 517 K HN 0.362 nan 8.250 nan 0.000 0.474 518 S N 1.799 117.646 115.700 0.245 0.000 2.571 518 S HA -0.105 4.365 4.470 -0.000 0.000 0.245 518 S C 1.616 176.415 174.600 0.331 0.000 0.976 518 S CA 1.361 59.720 58.200 0.264 0.000 0.954 518 S CB -0.115 63.176 63.200 0.151 0.000 0.756 518 S HN 0.706 nan 8.310 nan 0.000 0.535 519 S N -0.606 115.225 115.700 0.218 0.000 2.524 519 S HA 0.335 4.805 4.470 -0.000 0.000 0.216 519 S C 1.618 176.175 174.600 -0.072 0.000 0.987 519 S CA 0.812 59.071 58.200 0.099 0.000 0.909 519 S CB -0.116 63.108 63.200 0.040 0.000 0.781 519 S HN 0.866 nan 8.310 nan 0.000 0.521 520 G N 0.520 109.303 108.800 -0.027 0.000 2.179 520 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 520 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 520 G C 0.208 174.996 174.900 -0.186 0.000 0.977 520 G CA 0.224 45.056 45.100 -0.446 0.000 0.641 520 G HN 0.639 nan 8.290 nan 0.000 0.533 525 P HA 0.283 nan 4.420 nan 0.000 0.271 525 P C -0.529 176.924 177.300 0.256 0.000 1.244 525 P CA 0.119 63.299 63.100 0.133 0.000 0.793 525 P CB 0.418 32.178 31.700 0.100 0.000 0.984 526 E N -1.515 118.820 120.200 0.225 0.000 2.416 526 E HA 0.565 4.915 4.350 -0.000 0.000 0.273 526 E C -1.282 175.269 176.600 -0.081 0.000 0.935 526 E CA -1.213 55.262 56.400 0.125 0.000 0.784 526 E CB 1.142 30.890 29.700 0.080 0.000 1.301 526 E HN -0.075 nan 8.360 nan 0.000 0.454 527 V N 1.679 121.277 119.914 -0.527 0.000 2.465 527 V HA 0.380 4.500 4.120 -0.000 0.000 0.279 527 V C -0.953 174.891 176.094 -0.416 0.000 1.045 527 V CA -0.198 61.755 62.300 -0.578 0.000 0.938 527 V CB 0.234 31.233 31.823 -1.372 0.000 0.986 527 V HN 0.502 nan 8.190 nan 0.000 0.467 528 F N 1.380 121.251 119.950 -0.133 0.000 2.563 528 F HA 0.470 4.997 4.527 -0.000 0.000 0.316 528 F C 0.630 176.433 175.800 0.005 0.000 1.076 528 F CA -0.543 57.430 58.000 -0.044 0.000 0.921 528 F CB 2.257 41.262 39.000 0.009 0.000 1.209 528 F HN 0.379 nan 8.300 nan 0.000 0.462 529 T N 2.236 116.918 114.554 0.213 0.000 2.794 529 T HA 0.203 4.553 4.350 -0.000 0.000 0.296 529 T C 0.047 174.893 174.700 0.243 0.000 0.949 529 T CA -0.511 61.690 62.100 0.169 0.000 1.101 529 T CB 0.510 69.412 68.868 0.057 0.000 0.905 529 T HN 0.454 nan 8.240 nan 0.000 0.516 530 R N 3.620 124.290 120.500 0.285 0.000 2.325 530 R HA 0.244 4.584 4.340 -0.000 0.000 0.323 530 R C 0.903 177.424 176.300 0.368 0.000 1.177 530 R CA -0.207 56.049 56.100 0.260 0.000 1.018 530 R CB -0.439 29.966 30.300 0.176 0.000 1.070 530 R HN 0.549 nan 8.270 nan 0.000 0.495 531 V N 2.579 122.657 119.914 0.274 0.000 2.343 531 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 531 V C 2.268 178.499 176.094 0.229 0.000 1.051 531 V CA 2.108 64.589 62.300 0.303 0.000 1.036 531 V CB -0.656 31.302 31.823 0.224 0.000 0.654 531 V HN 0.910 nan 8.190 nan 0.000 0.451 532 S N -0.038 115.701 115.700 0.065 0.000 2.462 532 S HA -0.214 4.256 4.470 -0.000 0.000 0.243 532 S C 1.826 176.430 174.600 0.005 0.000 1.003 532 S CA 1.877 60.069 58.200 -0.014 0.000 0.970 532 S CB -0.471 62.662 63.200 -0.112 0.000 0.762 532 S HN 0.545 nan 8.310 nan 0.000 0.510 533 S N 0.079 115.787 115.700 0.012 0.000 2.492 533 S HA 0.367 4.837 4.470 -0.000 0.000 0.218 533 S C 0.343 174.782 174.600 -0.269 0.000 1.016 533 S CA -0.111 57.982 58.200 -0.179 0.000 0.916 533 S CB -0.176 62.817 63.200 -0.345 0.000 0.791 533 S HN 0.639 nan 8.310 nan 0.000 0.513 534 F N 1.323 121.330 119.950 0.095 0.000 2.819 534 F HA 0.337 4.864 4.527 -0.000 0.000 0.294 534 F C 1.255 177.172 175.800 0.195 0.000 1.166 534 F CA -0.259 57.840 58.000 0.166 0.000 1.374 534 F CB 0.024 39.134 39.000 0.184 0.000 0.956 534 F HN 0.100 nan 8.300 nan 0.000 0.509 535 L N 1.392 122.743 121.223 0.214 0.000 2.023 535 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 535 L C -0.159 176.785 176.870 0.122 0.000 1.073 535 L CA 1.821 56.747 54.840 0.144 0.000 0.745 535 L CB -2.027 40.072 42.059 0.066 0.000 0.900 535 L HN 0.043 nan 8.230 nan 0.000 0.435 536 P HA -0.249 nan 4.420 nan 0.000 0.215 536 P C 1.518 178.883 177.300 0.109 0.000 1.163 536 P CA 1.673 64.822 63.100 0.081 0.000 0.894 536 P CB -0.322 31.424 31.700 0.077 0.000 0.791 537 W N 0.110 121.412 121.300 0.003 0.000 2.354 537 W HA -0.159 4.501 4.660 -0.000 0.000 0.315 537 W C 2.184 178.671 176.519 -0.053 0.000 1.206 537 W CA 1.309 58.636 57.345 -0.029 0.000 1.290 537 W CB -0.972 28.473 29.460 -0.025 0.000 1.152 537 W HN -0.215 nan 8.180 nan 0.000 0.489 538 I N 0.866 121.536 120.570 0.168 0.000 2.113 538 I HA -0.469 3.701 4.170 -0.000 0.000 0.242 538 I C 2.870 178.802 176.117 -0.307 0.000 1.064 538 I CA 2.657 63.906 61.300 -0.086 0.000 1.320 538 I CB -1.066 36.992 38.000 0.096 0.000 1.028 538 I HN 0.189 nan 8.210 nan 0.000 0.406 539 R N 0.197 120.590 120.500 -0.178 0.000 2.070 539 R HA -0.166 4.174 4.340 -0.000 0.000 0.233 539 R C 2.138 178.287 176.300 -0.252 0.000 1.137 539 R CA 2.200 58.182 56.100 -0.197 0.000 0.945 539 R CB -2.133 28.106 30.300 -0.102 0.000 0.845 539 R HN 0.431 nan 8.270 nan 0.000 0.430 540 T N 0.245 114.662 114.554 -0.229 0.000 2.699 540 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 540 T C 2.089 176.586 174.700 -0.338 0.000 1.036 540 T CA 1.971 63.934 62.100 -0.229 0.000 1.147 540 T CB -0.439 68.326 68.868 -0.173 0.000 0.862 540 T HN 0.598 nan 8.240 nan 0.000 0.446 541 T N 1.909 116.118 114.554 -0.574 0.000 2.777 541 T HA 0.076 4.426 4.350 -0.000 0.000 0.266 541 T C 2.073 176.474 174.700 -0.498 0.000 1.040 541 T CA 1.007 62.723 62.100 -0.640 0.000 1.141 541 T CB -0.281 67.895 68.868 -1.154 0.000 0.868 541 T HN 0.327 nan 8.240 nan 0.000 0.444 542 M N 0.844 120.029 119.600 -0.693 0.000 2.200 542 M HA 0.014 4.494 4.480 -0.000 0.000 0.265 542 M C 1.753 177.858 176.300 -0.324 0.000 1.066 542 M CA 1.089 55.839 55.300 -0.918 0.000 1.127 542 M CB -0.210 31.744 32.600 -1.077 0.000 1.379 542 M HN 0.266 nan 8.290 nan 0.000 0.420 543 R N 0.878 121.232 120.500 -0.244 0.000 2.615 543 R HA 0.294 4.634 4.340 -0.000 0.000 0.178 543 R C -0.126 176.127 176.300 -0.078 0.000 0.958 543 R CA -0.009 56.020 56.100 -0.118 0.000 1.275 543 R CB -0.107 30.128 30.300 -0.109 0.000 1.207 543 R HN 0.088 nan 8.270 nan 0.000 0.535 544 S N -1.816 113.849 115.700 -0.057 0.000 2.511 544 S HA 0.607 5.077 4.470 -0.000 0.000 0.233 544 S C -0.657 173.921 174.600 -0.037 0.000 1.104 544 S CA -0.727 57.450 58.200 -0.040 0.000 1.129 544 S CB 0.239 63.428 63.200 -0.018 0.000 1.159 544 S HN 0.671 nan 8.310 nan 0.000 0.451 545 F N 0.000 119.925 119.950 -0.042 0.000 2.286 545 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 545 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 545 F CB 0.000 nan 39.000 nan 0.000 1.145 545 F HN 0.000 nan 8.300 nan 0.000 0.574