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 1w1h_1_D DATA FIRST_RESID 412 DATA SEQUENCE IEQYIHDLDS NSFELDLQFS EDEKRLLLEK QAGGNPWHQF VENNLILKMG DATA SEQUENCE PVDKRKGLFA RRRQLLLTEG PHLYYVDPVN KVLKGEIPWS QELRPEAKNF DATA SEQUENCE KTFFVHTPNR TYYLMDPSGN AHKWCRKIQE VWRQRYQ 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 412 I HA 0.000 nan 4.170 nan 0.000 0.288 412 I C 0.000 176.120 176.117 0.005 0.000 1.063 412 I CA 0.000 61.352 61.300 0.087 0.000 1.566 412 I CB 0.000 38.051 38.000 0.084 0.000 1.214 413 E N 3.006 123.164 120.200 -0.070 0.000 2.267 413 E HA -0.255 4.095 4.350 0.001 0.000 0.197 413 E C 1.997 178.500 176.600 -0.162 0.000 0.998 413 E CA 2.113 58.452 56.400 -0.102 0.000 0.830 413 E CB -1.041 28.599 29.700 -0.099 0.000 0.751 413 E HN 0.878 nan 8.360 nan 0.000 0.491 414 Q N -1.330 118.324 119.800 -0.243 0.000 2.197 414 Q HA -0.209 4.131 4.340 0.001 0.000 0.207 414 Q C 1.695 177.513 176.000 -0.304 0.000 0.984 414 Q CA 1.893 57.493 55.803 -0.337 0.000 0.869 414 Q CB -0.635 27.810 28.738 -0.489 0.000 0.906 414 Q HN 0.690 nan 8.270 nan 0.000 0.426 415 Y N 0.698 121.001 120.300 0.005 0.000 2.511 415 Y HA 0.312 4.863 4.550 0.001 0.000 0.279 415 Y C 0.649 176.599 175.900 0.084 0.000 1.157 415 Y CA -0.293 57.869 58.100 0.103 0.000 1.300 415 Y CB 0.407 38.977 38.460 0.183 0.000 1.052 415 Y HN 0.030 nan 8.280 nan 0.000 0.529 416 I N 1.167 121.754 120.570 0.028 0.000 2.331 416 I HA 0.153 4.323 4.170 0.001 0.000 0.292 416 I C -0.381 175.628 176.117 -0.180 0.000 0.998 416 I CA -0.308 60.993 61.300 0.003 0.000 1.267 416 I CB 0.709 38.660 38.000 -0.080 0.000 1.386 416 I HN 0.090 nan 8.210 nan 0.000 0.476 417 H N 5.310 124.457 119.070 0.127 0.000 2.762 417 H HA 0.288 4.844 4.556 0.001 0.000 0.310 417 H C -1.080 174.326 175.328 0.130 0.000 1.004 417 H CA -0.734 55.373 56.048 0.098 0.000 1.267 417 H CB 1.375 31.184 29.762 0.079 0.000 1.437 417 H HN 0.506 nan 8.280 nan 0.000 0.498 418 D N 3.579 124.075 120.400 0.159 0.000 2.304 418 D HA 0.115 4.756 4.640 0.001 0.000 0.250 418 D C 1.098 177.479 176.300 0.135 0.000 1.107 418 D CA -0.234 53.863 54.000 0.160 0.000 0.885 418 D CB 2.383 43.237 40.800 0.089 0.000 1.192 418 D HN 0.532 nan 8.370 nan 0.000 0.436 419 L N 1.045 122.346 121.223 0.130 0.000 2.966 419 L HA 0.227 4.567 4.340 0.001 0.000 0.262 419 L C -0.181 176.734 176.870 0.076 0.000 1.165 419 L CA 0.003 54.890 54.840 0.078 0.000 0.978 419 L CB 0.474 42.548 42.059 0.025 0.000 1.337 419 L HN 0.237 nan 8.230 nan 0.000 0.563 420 D N -2.443 118.015 120.400 0.097 0.000 3.148 420 D HA 0.099 4.739 4.640 0.001 0.000 0.288 420 D C 0.419 176.792 176.300 0.121 0.000 1.079 420 D CA 0.496 54.555 54.000 0.099 0.000 0.719 420 D CB 0.592 41.452 40.800 0.100 0.000 1.413 420 D HN -0.148 nan 8.370 nan 0.000 0.466 421 S N -0.529 115.240 115.700 0.116 0.000 2.447 421 S HA 0.015 4.485 4.470 0.001 0.000 0.233 421 S C 1.193 175.900 174.600 0.178 0.000 1.006 421 S CA 2.152 60.430 58.200 0.129 0.000 0.957 421 S CB -0.613 62.654 63.200 0.113 0.000 0.773 421 S HN 0.613 nan 8.310 nan 0.000 0.507 422 N N 0.310 119.120 118.700 0.184 0.000 2.241 422 N HA 0.546 5.286 4.740 0.001 0.000 0.238 422 N C -0.128 175.489 175.510 0.179 0.000 1.244 422 N CA 0.301 53.489 53.050 0.230 0.000 0.880 422 N CB 0.618 39.241 38.487 0.226 0.000 1.179 422 N HN 0.273 nan 8.380 nan 0.000 0.513 423 S N 0.077 115.883 115.700 0.177 0.000 2.548 423 S HA 0.870 5.340 4.470 0.001 0.000 0.276 423 S C -1.263 173.444 174.600 0.179 0.000 1.129 423 S CA -0.663 57.591 58.200 0.090 0.000 0.931 423 S CB 1.139 64.360 63.200 0.036 0.000 1.068 423 S HN 0.803 nan 8.310 nan 0.000 0.480 424 F N -0.271 119.673 119.950 -0.009 0.000 2.713 424 F HA 0.829 5.356 4.527 0.000 0.000 0.311 424 F C -1.306 174.463 175.800 -0.052 0.000 1.141 424 F CA -0.999 57.000 58.000 -0.003 0.000 0.939 424 F CB 1.098 40.122 39.000 0.041 0.000 1.325 424 F HN 0.630 nan 8.300 nan 0.000 0.453 425 E N 2.223 122.508 120.200 0.142 0.000 2.367 425 E HA 0.673 5.023 4.350 0.001 0.000 0.273 425 E C -2.014 174.792 176.600 0.344 0.000 0.903 425 E CA -1.092 55.339 56.400 0.052 0.000 0.764 425 E CB 2.912 32.536 29.700 -0.127 0.000 1.252 425 E HN 0.792 nan 8.360 nan 0.000 0.446 426 L N 1.642 123.054 121.223 0.315 0.000 2.334 426 L HA 0.388 4.729 4.340 0.001 0.000 0.275 426 L C -0.268 176.796 176.870 0.324 0.000 1.036 426 L CA -1.225 53.844 54.840 0.381 0.000 0.807 426 L CB 1.192 43.478 42.059 0.378 0.000 1.231 426 L HN 0.561 nan 8.230 nan 0.000 0.438 427 D N 2.859 123.509 120.400 0.417 0.000 2.390 427 D HA 0.169 4.810 4.640 0.001 0.000 0.249 427 D C 0.202 176.656 176.300 0.257 0.000 1.144 427 D CA 0.157 54.349 54.000 0.321 0.000 0.880 427 D CB 1.583 42.651 40.800 0.447 0.000 1.182 427 D HN 0.317 nan 8.370 nan 0.000 0.451 428 L N 2.078 123.336 121.223 0.057 0.000 2.865 428 L HA 0.183 4.523 4.340 0.001 0.000 0.233 428 L C 1.440 178.093 176.870 -0.362 0.000 1.320 428 L CA -0.018 54.690 54.840 -0.219 0.000 1.225 428 L CB -0.399 41.561 42.059 -0.165 0.000 1.542 428 L HN 0.437 nan 8.230 nan 0.000 0.432 429 Q N 1.151 120.754 119.800 -0.328 0.000 2.118 429 Q HA 0.228 4.568 4.340 0.001 0.000 0.219 429 Q C 0.179 175.964 176.000 -0.358 0.000 0.794 429 Q CA -0.454 55.221 55.803 -0.214 0.000 1.035 429 Q CB 0.026 28.832 28.738 0.113 0.000 1.177 429 Q HN 0.526 nan 8.270 nan 0.000 0.478 430 F N 1.041 120.615 119.950 -0.628 0.000 2.418 430 F HA 0.659 5.187 4.527 0.001 0.000 0.341 430 F C 0.853 176.501 175.800 -0.255 0.000 1.120 430 F CA -1.073 56.495 58.000 -0.721 0.000 1.232 430 F CB 0.738 39.167 39.000 -0.950 0.000 1.175 430 F HN 0.038 nan 8.300 nan 0.000 0.569 431 S N 0.740 116.476 115.700 0.060 0.000 2.645 431 S HA 0.444 4.914 4.470 0.001 0.000 0.266 431 S C 1.125 175.795 174.600 0.117 0.000 1.258 431 S CA -0.152 58.075 58.200 0.046 0.000 0.990 431 S CB 1.035 64.269 63.200 0.058 0.000 0.967 431 S HN 0.995 nan 8.310 nan 0.000 0.556 432 E N 1.043 121.283 120.200 0.066 0.000 2.118 432 E HA -0.234 4.117 4.350 0.001 0.000 0.195 432 E C 1.605 178.248 176.600 0.072 0.000 0.992 432 E CA 1.815 58.261 56.400 0.077 0.000 0.804 432 E CB -1.345 28.375 29.700 0.035 0.000 0.741 432 E HN 0.928 nan 8.360 nan 0.000 0.458 433 D N 0.016 120.451 120.400 0.058 0.000 2.178 433 D HA -0.174 4.466 4.640 0.001 0.000 0.202 433 D C 1.630 177.959 176.300 0.048 0.000 0.974 433 D CA 1.351 55.378 54.000 0.045 0.000 0.841 433 D CB -0.328 40.495 40.800 0.038 0.000 0.953 433 D HN 0.640 nan 8.370 nan 0.000 0.478 434 E N 0.724 120.971 120.200 0.079 0.000 2.208 434 E HA -0.107 4.243 4.350 0.001 0.000 0.193 434 E C 2.149 178.721 176.600 -0.046 0.000 0.988 434 E CA 0.365 56.806 56.400 0.068 0.000 0.828 434 E CB 0.012 29.810 29.700 0.164 0.000 0.763 434 E HN 0.291 nan 8.360 nan 0.000 0.478 435 K N 1.783 122.168 120.400 -0.025 0.000 2.063 435 K HA -0.230 4.090 4.320 0.001 0.000 0.208 435 K C 2.284 178.818 176.600 -0.110 0.000 1.048 435 K CA 1.331 57.522 56.287 -0.160 0.000 0.928 435 K CB -0.038 32.500 32.500 0.063 0.000 0.713 435 K HN -0.052 nan 8.250 nan 0.000 0.442 436 R N 0.816 121.293 120.500 -0.038 0.000 2.103 436 R HA -0.155 4.186 4.340 0.001 0.000 0.242 436 R C 2.216 178.484 176.300 -0.053 0.000 1.142 436 R CA 1.653 57.733 56.100 -0.032 0.000 0.960 436 R CB -0.316 29.978 30.300 -0.010 0.000 0.858 436 R HN 0.277 nan 8.270 nan 0.000 0.439 437 L N 0.543 121.733 121.223 -0.055 0.000 2.109 437 L HA -0.129 4.211 4.340 0.001 0.000 0.207 437 L C 2.495 179.311 176.870 -0.091 0.000 1.086 437 L CA 0.790 55.596 54.840 -0.058 0.000 0.760 437 L CB -0.293 41.747 42.059 -0.032 0.000 0.910 437 L HN 0.244 nan 8.230 nan 0.000 0.437 438 L N -0.679 120.462 121.223 -0.137 0.000 2.046 438 L HA -0.237 4.103 4.340 0.001 0.000 0.208 438 L C 2.510 179.292 176.870 -0.147 0.000 1.077 438 L CA 0.829 55.561 54.840 -0.180 0.000 0.747 438 L CB -0.386 41.469 42.059 -0.341 0.000 0.896 438 L HN 0.232 nan 8.230 nan 0.000 0.432 439 L N -0.183 120.965 121.223 -0.124 0.000 2.093 439 L HA -0.191 4.149 4.340 0.001 0.000 0.208 439 L C 2.375 179.173 176.870 -0.121 0.000 1.085 439 L CA 1.711 56.502 54.840 -0.082 0.000 0.755 439 L CB -0.416 41.624 42.059 -0.032 0.000 0.904 439 L HN 0.213 nan 8.230 nan 0.000 0.435 440 E N -0.531 119.606 120.200 -0.106 0.000 2.051 440 E HA -0.298 4.052 4.350 0.001 0.000 0.192 440 E C 2.146 178.664 176.600 -0.137 0.000 0.991 440 E CA 1.487 57.819 56.400 -0.114 0.000 0.799 440 E CB -0.176 29.477 29.700 -0.079 0.000 0.748 440 E HN 0.439 nan 8.360 nan 0.000 0.449 441 K N 1.103 121.428 120.400 -0.125 0.000 2.063 441 K HA -0.280 4.040 4.320 0.001 0.000 0.208 441 K C 2.321 178.829 176.600 -0.153 0.000 1.048 441 K CA 1.736 57.946 56.287 -0.129 0.000 0.928 441 K CB -0.035 32.389 32.500 -0.127 0.000 0.713 441 K HN 0.055 nan 8.250 nan 0.000 0.442 442 Q N -0.084 119.617 119.800 -0.165 0.000 2.061 442 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 442 Q C 1.884 177.696 176.000 -0.314 0.000 0.984 442 Q CA 1.763 57.471 55.803 -0.159 0.000 0.846 442 Q CB -0.238 28.456 28.738 -0.072 0.000 0.902 442 Q HN 0.429 nan 8.270 nan 0.000 0.421 443 A N 0.092 122.596 122.820 -0.527 0.000 1.972 443 A HA -0.072 4.248 4.320 0.001 0.000 0.219 443 A C 2.154 179.539 177.584 -0.331 0.000 1.169 443 A CA 1.533 53.091 52.037 -0.799 0.000 0.635 443 A CB -0.885 17.753 19.000 -0.604 0.000 0.810 443 A HN 0.604 nan 8.150 nan 0.000 0.446 444 G N -1.677 106.996 108.800 -0.212 0.000 2.494 444 G HA2 0.287 4.247 3.960 0.001 0.000 0.216 444 G HA3 0.287 4.247 3.960 0.001 0.000 0.216 444 G C 1.099 175.941 174.900 -0.097 0.000 1.140 444 G CA 1.117 46.142 45.100 -0.126 0.000 0.801 444 G HN 0.821 nan 8.290 nan 0.000 0.536 445 G N -0.851 107.890 108.800 -0.099 0.000 3.215 445 G HA2 0.117 4.077 3.960 0.001 0.000 0.236 445 G HA3 0.117 4.077 3.960 0.001 0.000 0.236 445 G C -0.052 174.833 174.900 -0.026 0.000 1.029 445 G CA -0.223 44.839 45.100 -0.063 0.000 0.909 445 G HN 0.225 nan 8.290 nan 0.000 0.543 446 N N 1.192 119.889 118.700 -0.006 0.000 2.446 446 N HA 0.333 5.073 4.740 0.001 0.000 0.265 446 N C -1.569 173.989 175.510 0.081 0.000 0.975 446 N CA -2.092 51.018 53.050 0.099 0.000 0.928 446 N CB 2.947 41.546 38.487 0.187 0.000 1.160 446 N HN -0.148 nan 8.380 nan 0.000 0.495 447 P HA -0.022 nan 4.420 nan 0.000 0.223 447 P C 0.658 177.821 177.300 -0.228 0.000 1.151 447 P CA 0.927 63.904 63.100 -0.206 0.000 0.787 447 P CB 0.045 31.513 31.700 -0.386 0.000 0.788 448 W N -1.112 120.314 121.300 0.210 0.000 2.937 448 W HA 0.013 4.674 4.660 0.000 0.000 0.245 448 W C 2.353 178.987 176.519 0.193 0.000 1.306 448 W CA 0.101 57.632 57.345 0.310 0.000 1.470 448 W CB -1.379 28.267 29.460 0.310 0.000 1.132 448 W HN 0.152 nan 8.180 nan 0.000 0.675 449 H N 0.991 120.150 119.070 0.150 0.000 2.460 449 H HA -0.260 4.297 4.556 0.001 0.000 0.297 449 H C 2.137 177.394 175.328 -0.118 0.000 1.103 449 H CA 2.271 58.340 56.048 0.035 0.000 1.292 449 H CB -0.151 29.608 29.762 -0.005 0.000 1.376 449 H HN 0.118 nan 8.280 nan 0.000 0.531 450 Q N -0.502 119.098 119.800 -0.334 0.000 2.173 450 Q HA -0.164 4.176 4.340 0.001 0.000 0.208 450 Q C 1.002 176.547 176.000 -0.759 0.000 0.989 450 Q CA 2.199 57.584 55.803 -0.696 0.000 0.872 450 Q CB -0.314 27.754 28.738 -1.116 0.000 0.909 450 Q HN 0.588 nan 8.270 nan 0.000 0.420 451 F N -1.715 118.146 119.950 -0.147 0.000 2.695 451 F HA 0.168 4.695 4.527 0.000 0.000 0.303 451 F C 1.298 176.775 175.800 -0.538 0.000 1.091 451 F CA 0.052 57.913 58.000 -0.230 0.000 1.300 451 F CB 0.604 39.548 39.000 -0.092 0.000 1.071 451 F HN 0.049 nan 8.300 nan 0.000 0.578 452 V N -3.037 116.639 119.914 -0.397 0.000 3.319 452 V HA 0.299 4.419 4.120 0.001 0.000 0.317 452 V C 0.293 176.174 176.094 -0.355 0.000 1.411 452 V CA -0.410 61.523 62.300 -0.611 0.000 1.112 452 V CB -0.724 30.982 31.823 -0.195 0.000 1.031 452 V HN 0.406 nan 8.190 nan 0.000 0.448 453 E N 1.285 121.295 120.200 -0.317 0.000 2.389 453 E HA -0.337 4.013 4.350 0.001 0.000 0.243 453 E C 0.601 177.132 176.600 -0.115 0.000 1.154 453 E CA 0.666 56.956 56.400 -0.183 0.000 0.723 453 E CB -1.963 27.672 29.700 -0.109 0.000 1.261 453 E HN 0.840 nan 8.360 nan 0.000 0.390 454 N N -0.043 118.551 118.700 -0.177 0.000 2.708 454 N HA -0.180 4.561 4.740 0.001 0.000 0.251 454 N C -0.907 174.645 175.510 0.069 0.000 1.123 454 N CA 1.312 54.344 53.050 -0.030 0.000 0.739 454 N CB -0.516 37.977 38.487 0.011 0.000 1.113 454 N HN 0.397 nan 8.380 nan 0.000 0.561 455 N N 0.519 119.259 118.700 0.068 0.000 2.529 455 N HA 0.192 4.933 4.740 0.001 0.000 0.278 455 N C -0.018 175.593 175.510 0.168 0.000 1.146 455 N CA -0.434 52.698 53.050 0.136 0.000 0.980 455 N CB 0.822 39.428 38.487 0.199 0.000 1.124 455 N HN 0.252 nan 8.380 nan 0.000 0.458 456 L N 2.684 123.997 121.223 0.150 0.000 2.410 456 L HA 0.243 4.583 4.340 0.001 0.000 0.273 456 L C -0.213 176.774 176.870 0.195 0.000 1.144 456 L CA 0.143 55.067 54.840 0.141 0.000 0.863 456 L CB 0.033 42.132 42.059 0.066 0.000 1.140 456 L HN 0.403 nan 8.230 nan 0.000 0.463 457 I N 6.738 127.454 120.570 0.244 0.000 2.396 457 I HA 0.037 4.207 4.170 0.001 0.000 0.289 457 I C 0.902 177.188 176.117 0.281 0.000 1.056 457 I CA 0.028 61.495 61.300 0.278 0.000 1.365 457 I CB 0.732 38.948 38.000 0.360 0.000 1.407 457 I HN 0.731 nan 8.210 nan 0.000 0.509 458 L N 5.436 126.770 121.223 0.186 0.000 2.354 458 L HA 0.247 4.587 4.340 0.001 0.000 0.212 458 L C 0.728 177.598 176.870 0.001 0.000 1.091 458 L CA 0.458 55.400 54.840 0.170 0.000 0.828 458 L CB -0.100 42.054 42.059 0.159 0.000 0.973 458 L HN 0.538 nan 8.230 nan 0.000 0.461 459 K N 1.113 121.416 120.400 -0.161 0.000 2.569 459 K HA 0.500 4.820 4.320 0.001 0.000 0.259 459 K C -1.415 174.944 176.600 -0.401 0.000 0.932 459 K CA -0.461 55.546 56.287 -0.466 0.000 0.833 459 K CB 1.906 34.128 32.500 -0.463 0.000 1.340 459 K HN 0.016 nan 8.250 nan 0.000 0.429 460 M N 1.003 120.235 119.600 -0.614 0.000 2.618 460 M HA 0.876 5.356 4.480 0.001 0.000 0.281 460 M C -0.829 175.416 176.300 -0.091 0.000 1.267 460 M CA -0.565 54.626 55.300 -0.182 0.000 0.845 460 M CB 2.388 34.864 32.600 -0.207 0.000 1.732 460 M HN 0.658 nan 8.290 nan 0.000 0.461 461 G N 0.693 109.596 108.800 0.172 0.000 2.325 461 G HA2 0.502 4.462 3.960 0.001 0.000 0.297 461 G HA3 0.502 4.462 3.960 0.001 0.000 0.297 461 G C -3.651 171.347 174.900 0.162 0.000 1.448 461 G CA -0.846 44.366 45.100 0.185 0.000 0.838 461 G HN 0.559 nan 8.290 nan 0.000 0.579 462 P HA 0.481 nan 4.420 nan 0.000 0.275 462 P C -0.055 177.274 177.300 0.048 0.000 1.227 462 P CA -0.160 62.957 63.100 0.029 0.000 0.781 462 P CB 1.597 33.327 31.700 0.050 0.000 0.906 463 V N -0.914 118.973 119.914 -0.045 0.000 3.114 463 V HA 0.589 4.709 4.120 0.001 0.000 0.308 463 V C -1.021 175.013 176.094 -0.099 0.000 1.168 463 V CA -0.955 61.288 62.300 -0.095 0.000 1.015 463 V CB 2.516 34.190 31.823 -0.248 0.000 1.050 463 V HN 0.245 nan 8.190 nan 0.000 0.433 464 D N 2.375 122.712 120.400 -0.104 0.000 2.329 464 D HA 0.361 5.001 4.640 0.001 0.000 0.232 464 D C -0.564 175.646 176.300 -0.151 0.000 1.088 464 D CA -0.042 53.902 54.000 -0.093 0.000 0.835 464 D CB 2.082 42.849 40.800 -0.056 0.000 1.078 464 D HN 0.736 nan 8.370 nan 0.000 0.495 465 K N 2.571 122.877 120.400 -0.156 0.000 2.211 465 K HA 0.243 4.563 4.320 0.001 0.000 0.275 465 K C 0.041 176.570 176.600 -0.119 0.000 1.024 465 K CA -0.704 55.466 56.287 -0.195 0.000 0.887 465 K CB 1.424 33.758 32.500 -0.277 0.000 1.084 465 K HN 0.252 nan 8.250 nan 0.000 0.463 466 R N 3.425 123.868 120.500 -0.096 0.000 2.490 466 R HA 0.085 4.426 4.340 0.001 0.000 0.280 466 R C -0.795 175.470 176.300 -0.058 0.000 1.077 466 R CA 0.043 56.103 56.100 -0.067 0.000 1.065 466 R CB 0.652 30.910 30.300 -0.070 0.000 1.003 466 R HN 0.529 nan 8.270 nan 0.000 0.470 467 K N 3.604 123.984 120.400 -0.034 0.000 2.656 467 K HA 0.239 4.559 4.320 0.001 0.000 0.241 467 K C -0.051 176.543 176.600 -0.011 0.000 0.967 467 K CA 0.194 56.470 56.287 -0.018 0.000 0.946 467 K CB 1.136 33.646 32.500 0.017 0.000 1.164 467 K HN 0.887 nan 8.250 nan 0.000 0.459 468 G N 3.057 111.812 108.800 -0.074 0.000 2.622 468 G HA2 -0.368 3.592 3.960 0.001 0.000 0.307 468 G HA3 -0.368 3.592 3.960 0.001 0.000 0.307 468 G C 0.668 175.437 174.900 -0.219 0.000 1.226 468 G CA 0.398 45.428 45.100 -0.118 0.000 0.997 468 G HN 0.546 nan 8.290 nan 0.000 0.551 469 L N 0.111 121.129 121.223 -0.341 0.000 2.217 469 L HA 0.248 4.589 4.340 0.001 0.000 0.211 469 L C 1.451 177.901 176.870 -0.700 0.000 1.107 469 L CA 0.570 55.025 54.840 -0.640 0.000 0.783 469 L CB -0.311 41.120 42.059 -1.046 0.000 0.919 469 L HN 0.276 nan 8.230 nan 0.000 0.442 470 F N -0.855 119.051 119.950 -0.072 0.000 2.452 470 F HA 0.670 5.197 4.527 0.001 0.000 0.353 470 F C 0.445 176.206 175.800 -0.064 0.000 1.089 470 F CA -0.871 57.094 58.000 -0.058 0.000 1.080 470 F CB 0.704 39.678 39.000 -0.044 0.000 1.399 470 F HN -0.308 nan 8.300 nan 0.000 0.492 471 A N 0.301 123.212 122.820 0.152 0.000 2.566 471 A HA 0.902 5.222 4.320 0.001 0.000 0.292 471 A C -1.279 176.328 177.584 0.039 0.000 1.112 471 A CA -0.903 51.160 52.037 0.043 0.000 0.707 471 A CB 1.864 20.866 19.000 0.002 0.000 1.302 471 A HN 0.572 nan 8.150 nan 0.000 0.409 472 R N 0.535 121.034 120.500 -0.001 0.000 2.628 472 R HA 0.440 4.780 4.340 0.001 0.000 0.288 472 R C -0.819 175.470 176.300 -0.018 0.000 0.980 472 R CA -0.932 55.168 56.100 -0.000 0.000 0.891 472 R CB 1.810 32.112 30.300 0.003 0.000 1.188 472 R HN 0.789 nan 8.270 nan 0.000 0.450 473 R N 2.450 122.948 120.500 -0.003 0.000 2.401 473 R HA 0.187 4.527 4.340 0.001 0.000 0.299 473 R C -0.540 175.755 176.300 -0.009 0.000 1.064 473 R CA 0.416 56.512 56.100 -0.007 0.000 1.000 473 R CB 0.444 30.754 30.300 0.017 0.000 0.973 473 R HN 0.392 nan 8.270 nan 0.000 0.438 474 R N 3.139 123.617 120.500 -0.038 0.000 2.795 474 R HA 0.243 4.584 4.340 0.001 0.000 0.275 474 R C -0.987 175.251 176.300 -0.103 0.000 0.981 474 R CA -1.237 54.838 56.100 -0.041 0.000 0.917 474 R CB 1.516 31.810 30.300 -0.010 0.000 1.202 474 R HN 0.584 nan 8.270 nan 0.000 0.469 475 Q N 1.491 121.173 119.800 -0.197 0.000 2.294 475 Q HA 0.318 4.658 4.340 0.001 0.000 0.257 475 Q C -1.182 174.695 176.000 -0.205 0.000 0.955 475 Q CA -0.375 55.204 55.803 -0.374 0.000 0.936 475 Q CB 0.759 28.881 28.738 -1.027 0.000 1.188 475 Q HN 0.411 nan 8.270 nan 0.000 0.420 476 L N 5.372 126.529 121.223 -0.110 0.000 2.295 476 L HA 0.563 4.904 4.340 0.001 0.000 0.285 476 L C -1.683 175.277 176.870 0.150 0.000 1.035 476 L CA -0.259 54.571 54.840 -0.017 0.000 0.806 476 L CB 1.095 42.999 42.059 -0.258 0.000 1.214 476 L HN 0.730 nan 8.230 nan 0.000 0.426 477 L N 6.083 127.437 121.223 0.218 0.000 2.406 477 L HA 0.452 4.793 4.340 0.001 0.000 0.270 477 L C -0.983 176.107 176.870 0.366 0.000 0.982 477 L CA -0.440 54.568 54.840 0.281 0.000 0.843 477 L CB 1.672 43.892 42.059 0.268 0.000 1.225 477 L HN 0.462 nan 8.230 nan 0.000 0.412 478 L N 3.866 125.308 121.223 0.365 0.000 2.265 478 L HA 0.730 5.071 4.340 0.001 0.000 0.288 478 L C 0.355 177.379 176.870 0.257 0.000 1.058 478 L CA 0.531 55.580 54.840 0.348 0.000 0.809 478 L CB 1.099 43.390 42.059 0.386 0.000 1.179 478 L HN 0.757 nan 8.230 nan 0.000 0.429 479 T N 0.921 115.625 114.554 0.250 0.000 2.907 479 T HA 0.531 4.881 4.350 0.001 0.000 0.290 479 T C -0.098 174.672 174.700 0.116 0.000 1.066 479 T CA -0.962 61.276 62.100 0.231 0.000 1.012 479 T CB 0.978 70.058 68.868 0.354 0.000 1.184 479 T HN 0.625 nan 8.240 nan 0.000 0.522 480 E N -0.288 119.984 120.200 0.120 0.000 2.459 480 E HA 0.370 4.721 4.350 0.001 0.000 0.264 480 E C 1.010 177.646 176.600 0.059 0.000 1.055 480 E CA 1.080 57.506 56.400 0.044 0.000 0.957 480 E CB 0.238 29.990 29.700 0.086 0.000 0.952 480 E HN 1.032 nan 8.360 nan 0.000 0.448 481 G N 2.071 110.812 108.800 -0.099 0.000 4.020 481 G HA2 -0.136 3.824 3.960 0.001 0.000 0.195 481 G HA3 -0.136 3.824 3.960 0.001 0.000 0.195 481 G C -2.279 172.379 174.900 -0.402 0.000 1.819 481 G CA -0.618 44.371 45.100 -0.184 0.000 1.109 481 G HN 0.498 nan 8.290 nan 0.000 0.385 482 P HA 0.703 nan 4.420 nan 0.000 0.278 482 P C -1.045 175.706 177.300 -0.916 0.000 1.258 482 P CA -0.035 62.552 63.100 -0.855 0.000 0.811 482 P CB 0.890 31.570 31.700 -1.699 0.000 1.063 483 H N -1.139 117.718 119.070 -0.356 0.000 2.895 483 H HA 0.580 5.136 4.556 0.001 0.000 0.373 483 H C -0.920 174.461 175.328 0.088 0.000 1.174 483 H CA -0.564 55.370 56.048 -0.191 0.000 1.144 483 H CB 1.445 30.834 29.762 -0.621 0.000 1.793 483 H HN 0.120 nan 8.280 nan 0.000 0.551 484 L N 3.393 124.769 121.223 0.255 0.000 2.401 484 L HA 0.343 4.684 4.340 0.001 0.000 0.263 484 L C -1.164 175.737 176.870 0.052 0.000 1.004 484 L CA -0.521 54.447 54.840 0.214 0.000 0.881 484 L CB 0.254 42.434 42.059 0.201 0.000 1.219 484 L HN 0.553 nan 8.230 nan 0.000 0.441 485 Y N 2.041 122.435 120.300 0.156 0.000 2.320 485 Y HA 0.427 4.978 4.550 0.001 0.000 0.324 485 Y C -0.186 175.732 175.900 0.030 0.000 1.190 485 Y CA -0.495 57.612 58.100 0.011 0.000 1.215 485 Y CB 1.034 39.507 38.460 0.021 0.000 1.221 485 Y HN 0.344 nan 8.280 nan 0.000 0.486 486 Y N -0.845 119.524 120.300 0.115 0.000 2.361 486 Y HA 0.784 5.334 4.550 0.001 0.000 0.337 486 Y C -1.477 174.399 175.900 -0.040 0.000 0.965 486 Y CA -1.546 56.547 58.100 -0.011 0.000 1.091 486 Y CB 0.516 38.937 38.460 -0.066 0.000 1.182 486 Y HN 0.272 nan 8.280 nan 0.000 0.450 487 V N 2.723 122.627 119.914 -0.016 0.000 2.628 487 V HA 0.247 4.367 4.120 0.001 0.000 0.306 487 V C -0.677 175.378 176.094 -0.066 0.000 1.045 487 V CA -0.769 61.437 62.300 -0.158 0.000 0.905 487 V CB 1.930 33.522 31.823 -0.386 0.000 0.997 487 V HN 0.857 nan 8.190 nan 0.000 0.436 488 D N 6.097 126.467 120.400 -0.049 0.000 2.336 488 D HA 0.211 4.851 4.640 0.001 0.000 0.249 488 D C -1.431 174.904 176.300 0.059 0.000 1.213 488 D CA -1.935 52.075 54.000 0.017 0.000 0.870 488 D CB 1.898 42.712 40.800 0.023 0.000 1.076 488 D HN 0.249 nan 8.370 nan 0.000 0.483 489 P HA -0.070 nan 4.420 nan 0.000 0.231 489 P C 1.429 178.830 177.300 0.169 0.000 1.168 489 P CA 0.109 63.371 63.100 0.271 0.000 0.779 489 P CB 0.662 32.541 31.700 0.299 0.000 0.844 490 V N 1.355 121.332 119.914 0.106 0.000 2.255 490 V HA -0.120 4.001 4.120 0.001 0.000 0.243 490 V C 2.110 178.244 176.094 0.067 0.000 1.038 490 V CA 1.858 64.205 62.300 0.078 0.000 1.008 490 V CB -1.087 30.770 31.823 0.057 0.000 0.645 490 V HN 0.149 nan 8.190 nan 0.000 0.449 491 N N -0.149 118.587 118.700 0.060 0.000 2.336 491 N HA 0.001 4.741 4.740 0.001 0.000 0.189 491 N C -0.106 175.450 175.510 0.076 0.000 1.113 491 N CA 0.078 53.162 53.050 0.057 0.000 0.858 491 N CB 0.150 38.665 38.487 0.046 0.000 0.970 491 N HN 0.327 nan 8.380 nan 0.000 0.471 492 K N 0.514 120.964 120.400 0.083 0.000 3.419 492 K HA -0.119 4.201 4.320 0.001 0.000 0.272 492 K C -1.067 175.626 176.600 0.155 0.000 0.973 492 K CA 0.291 56.659 56.287 0.134 0.000 0.749 492 K CB -2.036 30.603 32.500 0.232 0.000 1.403 492 K HN -0.001 nan 8.250 nan 0.000 0.456 493 V N 1.273 121.181 119.914 -0.011 0.000 2.577 493 V HA 0.264 4.384 4.120 0.001 0.000 0.303 493 V C 0.071 176.098 176.094 -0.112 0.000 1.042 493 V CA -1.155 61.162 62.300 0.029 0.000 0.872 493 V CB 1.996 33.846 31.823 0.045 0.000 0.998 493 V HN 0.381 nan 8.190 nan 0.000 0.423 494 L N 6.067 127.255 121.223 -0.059 0.000 2.562 494 L HA 0.259 4.600 4.340 0.001 0.000 0.271 494 L C 1.259 178.088 176.870 -0.067 0.000 1.167 494 L CA 0.777 55.563 54.840 -0.090 0.000 0.917 494 L CB 0.281 42.354 42.059 0.023 0.000 1.187 494 L HN 0.535 nan 8.230 nan 0.000 0.482 495 K N 3.905 124.239 120.400 -0.110 0.000 2.314 495 K HA 0.428 4.749 4.320 0.001 0.000 0.198 495 K C 0.692 177.177 176.600 -0.192 0.000 1.045 495 K CA 0.692 56.949 56.287 -0.051 0.000 0.988 495 K CB 0.244 32.828 32.500 0.140 0.000 0.783 495 K HN 0.841 nan 8.250 nan 0.000 0.484 496 G N 0.197 108.629 108.800 -0.613 0.000 2.317 496 G HA2 0.245 4.205 3.960 0.001 0.000 0.293 496 G HA3 0.245 4.205 3.960 0.001 0.000 0.293 496 G C -1.841 172.514 174.900 -0.910 0.000 1.287 496 G CA -0.792 43.911 45.100 -0.661 0.000 0.850 496 G HN -0.032 nan 8.290 nan 0.000 0.515 497 E N -0.908 119.051 120.200 -0.402 0.000 2.356 497 E HA 0.481 4.832 4.350 0.001 0.000 0.275 497 E C -0.826 175.784 176.600 0.018 0.000 0.904 497 E CA -0.841 55.454 56.400 -0.174 0.000 0.757 497 E CB 2.906 32.553 29.700 -0.089 0.000 1.232 497 E HN 0.411 nan 8.360 nan 0.000 0.442 498 I N 3.817 124.347 120.570 -0.066 0.000 2.352 498 I HA 0.177 4.348 4.170 0.001 0.000 0.290 498 I C -2.005 174.012 176.117 -0.168 0.000 1.036 498 I CA -1.894 59.191 61.300 -0.357 0.000 1.336 498 I CB 0.497 38.114 38.000 -0.638 0.000 1.407 498 I HN 0.130 nan 8.210 nan 0.000 0.497 499 P HA -0.018 nan 4.420 nan 0.000 0.271 499 P C -1.146 176.139 177.300 -0.025 0.000 1.220 499 P CA -0.124 62.987 63.100 0.019 0.000 0.768 499 P CB 0.350 32.089 31.700 0.065 0.000 0.848 500 W N 2.678 123.974 121.300 -0.006 0.000 2.316 500 W HA 0.411 5.071 4.660 0.000 0.000 0.321 500 W C 0.778 177.355 176.519 0.096 0.000 1.203 500 W CA 0.862 58.241 57.345 0.056 0.000 1.214 500 W CB 1.138 30.619 29.460 0.033 0.000 1.169 500 W HN 0.478 nan 8.180 nan 0.000 0.561 501 S N 0.556 116.475 115.700 0.365 0.000 2.636 501 S HA 0.104 4.575 4.470 0.001 0.000 0.266 501 S C 0.151 174.732 174.600 -0.033 0.000 1.147 501 S CA -0.874 57.453 58.200 0.212 0.000 0.815 501 S CB 1.470 64.717 63.200 0.078 0.000 1.119 501 S HN 0.583 nan 8.310 nan 0.000 0.470 502 Q N -0.124 119.385 119.800 -0.486 0.000 2.364 502 Q HA -0.063 4.277 4.340 0.001 0.000 0.209 502 Q C 0.928 176.933 176.000 0.009 0.000 0.977 502 Q CA 1.516 56.849 55.803 -0.784 0.000 0.885 502 Q CB -0.022 28.348 28.738 -0.613 0.000 0.941 502 Q HN 0.641 nan 8.270 nan 0.000 0.464 503 E N 0.154 120.349 120.200 -0.008 0.000 2.442 503 E HA 0.012 4.362 4.350 0.001 0.000 0.195 503 E C 0.208 176.798 176.600 -0.017 0.000 1.030 503 E CA -0.061 56.347 56.400 0.013 0.000 0.869 503 E CB 0.004 29.699 29.700 -0.009 0.000 0.857 503 E HN 0.380 nan 8.360 nan 0.000 0.505 504 L N 1.800 123.010 121.223 -0.020 0.000 2.540 504 L HA 0.013 4.353 4.340 0.001 0.000 0.276 504 L C 0.172 176.928 176.870 -0.190 0.000 1.212 504 L CA 0.433 55.181 54.840 -0.153 0.000 0.893 504 L CB 0.346 42.158 42.059 -0.411 0.000 1.138 504 L HN -0.134 nan 8.230 nan 0.000 0.491 505 R N 7.015 127.415 120.500 -0.167 0.000 2.512 505 R HA 0.495 4.836 4.340 0.001 0.000 0.291 505 R C -2.891 173.361 176.300 -0.080 0.000 1.097 505 R CA -1.527 54.471 56.100 -0.168 0.000 0.940 505 R CB 1.971 32.213 30.300 -0.097 0.000 1.198 505 R HN 0.394 nan 8.270 nan 0.000 0.429 506 P HA 0.239 nan 4.420 nan 0.000 0.282 506 P C -1.490 175.805 177.300 -0.008 0.000 1.259 506 P CA -0.318 62.758 63.100 -0.040 0.000 0.826 506 P CB 1.591 33.298 31.700 0.012 0.000 1.064 507 E N 0.708 120.895 120.200 -0.021 0.000 2.307 507 E HA 0.539 4.889 4.350 0.001 0.000 0.280 507 E C -1.518 174.967 176.600 -0.192 0.000 0.900 507 E CA -0.901 55.477 56.400 -0.036 0.000 0.790 507 E CB 1.479 31.254 29.700 0.126 0.000 1.261 507 E HN 0.467 nan 8.360 nan 0.000 0.405 508 A N 4.552 127.277 122.820 -0.158 0.000 2.320 508 A HA 0.225 4.545 4.320 0.001 0.000 0.287 508 A C 0.803 178.199 177.584 -0.313 0.000 1.181 508 A CA -0.305 51.571 52.037 -0.267 0.000 0.831 508 A CB 0.966 19.773 19.000 -0.322 0.000 1.102 508 A HN 0.815 nan 8.150 nan 0.000 0.513 509 K N 1.693 121.807 120.400 -0.476 0.000 2.076 509 K HA -0.076 4.244 4.320 0.001 0.000 0.204 509 K C 0.462 176.977 176.600 -0.142 0.000 1.051 509 K CA 1.716 57.806 56.287 -0.328 0.000 0.949 509 K CB -0.057 32.213 32.500 -0.383 0.000 0.726 509 K HN 0.971 nan 8.250 nan 0.000 0.443 510 N N -2.400 116.180 118.700 -0.200 0.000 3.517 510 N HA -0.001 4.739 4.740 0.001 0.000 0.329 510 N C 0.520 175.894 175.510 -0.226 0.000 1.569 510 N CA -0.442 52.558 53.050 -0.084 0.000 0.852 510 N CB -0.334 38.125 38.487 -0.047 0.000 1.955 510 N HN -0.072 nan 8.380 nan 0.000 0.555 511 F N -2.821 117.102 119.950 -0.045 0.000 2.451 511 F HA 0.296 4.823 4.527 0.001 0.000 0.299 511 F C 1.946 177.721 175.800 -0.042 0.000 1.101 511 F CA 1.318 59.297 58.000 -0.034 0.000 1.436 511 F CB -0.776 38.271 39.000 0.079 0.000 1.074 511 F HN 0.610 nan 8.300 nan 0.000 0.553 512 K N 0.335 120.249 120.400 -0.809 0.000 2.286 512 K HA 0.271 4.591 4.320 0.001 0.000 0.203 512 K C 0.876 177.354 176.600 -0.202 0.000 1.078 512 K CA 1.009 56.988 56.287 -0.512 0.000 0.957 512 K CB -0.921 31.140 32.500 -0.731 0.000 1.018 512 K HN 0.265 nan 8.250 nan 0.000 0.484 513 T N 2.027 116.432 114.554 -0.249 0.000 2.799 513 T HA 0.644 4.994 4.350 0.001 0.000 0.286 513 T C -0.718 173.886 174.700 -0.159 0.000 0.973 513 T CA -0.401 61.605 62.100 -0.156 0.000 1.035 513 T CB 0.179 68.962 68.868 -0.142 0.000 0.932 513 T HN 0.434 nan 8.240 nan 0.000 0.469 514 F N 1.081 120.820 119.950 -0.352 0.000 2.626 514 F HA 0.866 5.393 4.527 0.000 0.000 0.311 514 F C -1.957 173.654 175.800 -0.316 0.000 1.088 514 F CA -2.166 55.543 58.000 -0.485 0.000 0.949 514 F CB 0.915 39.714 39.000 -0.335 0.000 1.322 514 F HN 0.255 nan 8.300 nan 0.000 0.461 515 F N 1.087 120.898 119.950 -0.232 0.000 2.507 515 F HA 0.754 5.281 4.527 0.001 0.000 0.327 515 F C -0.448 175.060 175.800 -0.487 0.000 1.068 515 F CA -2.087 55.574 58.000 -0.566 0.000 0.965 515 F CB 1.858 40.401 39.000 -0.762 0.000 1.192 515 F HN 0.385 nan 8.300 nan 0.000 0.476 516 V N 2.910 122.622 119.914 -0.337 0.000 2.376 516 V HA 0.293 4.413 4.120 0.001 0.000 0.287 516 V C -0.457 175.463 176.094 -0.290 0.000 1.015 516 V CA -0.794 61.340 62.300 -0.277 0.000 0.834 516 V CB 0.921 32.617 31.823 -0.212 0.000 1.001 516 V HN 0.611 nan 8.190 nan 0.000 0.428 517 H N 3.222 122.244 119.070 -0.079 0.000 2.580 517 H HA 0.576 5.133 4.556 0.001 0.000 0.322 517 H C 0.410 175.691 175.328 -0.079 0.000 1.082 517 H CA -0.040 55.951 56.048 -0.094 0.000 1.383 517 H CB 1.789 31.492 29.762 -0.097 0.000 1.450 517 H HN 0.747 nan 8.280 nan 0.000 0.505 518 T N -0.383 114.217 114.554 0.077 0.000 2.901 518 T HA 0.249 4.600 4.350 0.001 0.000 0.293 518 T C -2.024 172.688 174.700 0.020 0.000 1.084 518 T CA -2.150 59.973 62.100 0.038 0.000 1.008 518 T CB 2.206 71.119 68.868 0.074 0.000 1.170 518 T HN 0.076 nan 8.240 nan 0.000 0.509 519 P HA -0.086 nan 4.420 nan 0.000 0.216 519 P C 1.148 178.441 177.300 -0.012 0.000 1.154 519 P CA 1.110 64.206 63.100 -0.006 0.000 0.865 519 P CB 0.043 31.742 31.700 -0.001 0.000 0.789 520 N N -1.467 117.233 118.700 -0.001 0.000 2.424 520 N HA 0.015 4.755 4.740 0.001 0.000 0.178 520 N C 0.684 176.160 175.510 -0.056 0.000 1.060 520 N CA 0.460 53.499 53.050 -0.017 0.000 0.901 520 N CB 0.294 38.783 38.487 0.003 0.000 0.979 520 N HN 0.157 nan 8.380 nan 0.000 0.451 521 R N -0.700 119.755 120.500 -0.075 0.000 2.644 521 R HA 0.203 4.543 4.340 0.001 0.000 0.257 521 R C -1.701 174.464 176.300 -0.225 0.000 1.082 521 R CA -0.336 55.642 56.100 -0.203 0.000 0.927 521 R CB 0.662 30.738 30.300 -0.374 0.000 1.258 521 R HN -0.204 nan 8.270 nan 0.000 0.459 522 T N 3.777 118.170 114.554 -0.268 0.000 2.767 522 T HA 0.378 4.728 4.350 0.001 0.000 0.288 522 T C -1.119 173.226 174.700 -0.591 0.000 0.963 522 T CA -0.037 61.853 62.100 -0.350 0.000 1.019 522 T CB 0.263 68.927 68.868 -0.339 0.000 0.923 522 T HN 0.276 nan 8.240 nan 0.000 0.468 523 Y N 2.047 122.065 120.300 -0.470 0.000 2.320 523 Y HA 0.417 4.967 4.550 0.000 0.000 0.334 523 Y C -0.275 175.263 175.900 -0.605 0.000 1.055 523 Y CA -0.860 56.993 58.100 -0.412 0.000 1.143 523 Y CB 0.719 38.970 38.460 -0.347 0.000 1.193 523 Y HN 0.575 nan 8.280 nan 0.000 0.477 524 Y N 4.018 124.218 120.300 -0.166 0.000 2.331 524 Y HA 0.586 5.136 4.550 0.001 0.000 0.338 524 Y C -0.507 175.224 175.900 -0.282 0.000 0.976 524 Y CA -0.670 57.330 58.100 -0.167 0.000 1.137 524 Y CB 0.897 39.255 38.460 -0.170 0.000 1.172 524 Y HN 0.365 nan 8.280 nan 0.000 0.478 525 L N 4.607 125.608 121.223 -0.370 0.000 2.370 525 L HA 0.632 4.972 4.340 0.001 0.000 0.266 525 L C -0.670 175.898 176.870 -0.503 0.000 1.002 525 L CA -1.014 53.448 54.840 -0.630 0.000 0.818 525 L CB 2.215 43.485 42.059 -1.315 0.000 1.325 525 L HN 0.506 nan 8.230 nan 0.000 0.418 526 M N 2.779 122.196 119.600 -0.305 0.000 2.263 526 M HA 0.299 4.780 4.480 0.001 0.000 0.295 526 M C -1.729 174.548 176.300 -0.039 0.000 1.028 526 M CA -0.388 54.831 55.300 -0.136 0.000 0.921 526 M CB 1.849 34.388 32.600 -0.102 0.000 1.601 526 M HN 0.506 nan 8.290 nan 0.000 0.440 527 D N 7.275 127.729 120.400 0.089 0.000 2.380 527 D HA 0.340 4.980 4.640 0.001 0.000 0.230 527 D C -1.704 174.663 176.300 0.112 0.000 1.154 527 D CA -1.776 52.325 54.000 0.168 0.000 0.859 527 D CB 1.517 42.503 40.800 0.311 0.000 1.045 527 D HN 0.351 nan 8.370 nan 0.000 0.495 528 P HA -0.130 nan 4.420 nan 0.000 0.225 528 P C 0.938 178.313 177.300 0.124 0.000 1.148 528 P CA 0.626 63.780 63.100 0.090 0.000 0.779 528 P CB 0.179 31.923 31.700 0.074 0.000 0.780 529 S N -1.339 114.450 115.700 0.147 0.000 2.558 529 S HA 0.250 4.720 4.470 0.001 0.000 0.217 529 S C 1.540 176.248 174.600 0.180 0.000 0.975 529 S CA 0.489 58.777 58.200 0.148 0.000 0.912 529 S CB -1.332 61.950 63.200 0.136 0.000 0.776 529 S HN 0.285 nan 8.310 nan 0.000 0.526 530 G N 1.821 110.752 108.800 0.220 0.000 2.225 530 G HA2 -0.214 3.746 3.960 0.001 0.000 0.264 530 G HA3 -0.214 3.746 3.960 0.001 0.000 0.264 530 G C -0.012 175.049 174.900 0.268 0.000 1.060 530 G CA 0.140 45.447 45.100 0.344 0.000 0.833 530 G HN 0.557 nan 8.290 nan 0.000 0.498 531 N N -0.004 118.806 118.700 0.182 0.000 2.541 531 N HA 0.419 5.159 4.740 0.001 0.000 0.297 531 N C 1.724 177.274 175.510 0.066 0.000 1.503 531 N CA 0.448 53.567 53.050 0.116 0.000 0.919 531 N CB 0.786 39.301 38.487 0.048 0.000 1.305 531 N HN 0.483 nan 8.380 nan 0.000 0.501 532 A N 0.199 123.016 122.820 -0.004 0.000 1.940 532 A HA -0.190 4.130 4.320 0.001 0.000 0.219 532 A C 1.712 179.103 177.584 -0.322 0.000 1.176 532 A CA 1.223 53.119 52.037 -0.235 0.000 0.631 532 A CB -0.482 18.385 19.000 -0.221 0.000 0.814 532 A HN 0.400 nan 8.150 nan 0.000 0.446 533 H N -0.186 118.844 119.070 -0.068 0.000 2.389 533 H HA -0.043 4.514 4.556 0.001 0.000 0.299 533 H C 1.919 177.186 175.328 -0.102 0.000 1.081 533 H CA 1.633 57.637 56.048 -0.074 0.000 1.345 533 H CB -0.119 29.628 29.762 -0.025 0.000 1.393 533 H HN 0.543 nan 8.280 nan 0.000 0.520 534 K N -0.062 120.327 120.400 -0.018 0.000 2.097 534 K HA -0.153 4.168 4.320 0.001 0.000 0.205 534 K C 2.161 178.635 176.600 -0.210 0.000 1.050 534 K CA 0.879 57.091 56.287 -0.125 0.000 0.938 534 K CB -0.134 32.259 32.500 -0.178 0.000 0.718 534 K HN 0.238 nan 8.250 nan 0.000 0.442 535 W N 0.815 121.924 121.300 -0.318 0.000 2.333 535 W HA -0.300 4.360 4.660 0.000 0.000 0.316 535 W C 2.477 178.777 176.519 -0.366 0.000 1.215 535 W CA 0.622 57.694 57.345 -0.454 0.000 1.278 535 W CB -0.563 28.272 29.460 -1.042 0.000 1.154 535 W HN 0.116 nan 8.180 nan 0.000 0.486 536 C N -0.895 118.313 119.300 -0.153 0.000 2.429 536 C HA -0.176 4.285 4.460 0.001 0.000 0.277 536 C C 2.681 177.683 174.990 0.019 0.000 1.262 536 C CA 1.127 60.110 59.018 -0.057 0.000 1.733 536 C CB -1.448 26.248 27.740 -0.074 0.000 2.010 536 C HN 0.358 nan 8.230 nan 0.000 0.483 537 R N 1.203 121.707 120.500 0.006 0.000 2.091 537 R HA -0.190 4.151 4.340 0.001 0.000 0.238 537 R C 2.137 178.465 176.300 0.047 0.000 1.136 537 R CA 1.876 57.990 56.100 0.023 0.000 0.959 537 R CB -0.224 30.075 30.300 -0.002 0.000 0.856 537 R HN 0.315 nan 8.270 nan 0.000 0.437 538 K N 0.694 121.109 120.400 0.026 0.000 2.103 538 K HA -0.006 4.315 4.320 0.001 0.000 0.204 538 K C 1.850 178.551 176.600 0.168 0.000 1.052 538 K CA 1.310 57.627 56.287 0.051 0.000 0.945 538 K CB -0.181 32.294 32.500 -0.042 0.000 0.722 538 K HN 0.246 nan 8.250 nan 0.000 0.443 539 I N 0.453 121.160 120.570 0.228 0.000 2.179 539 I HA -0.274 3.897 4.170 0.001 0.000 0.242 539 I C 2.346 178.698 176.117 0.393 0.000 1.088 539 I CA 1.350 62.871 61.300 0.368 0.000 1.357 539 I CB -0.262 37.924 38.000 0.309 0.000 1.051 539 I HN 0.261 nan 8.210 nan 0.000 0.409 540 Q N 1.246 121.193 119.800 0.245 0.000 2.167 540 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 540 Q C 1.868 178.072 176.000 0.339 0.000 0.970 540 Q CA 1.589 57.545 55.803 0.255 0.000 0.855 540 Q CB -0.097 28.700 28.738 0.100 0.000 0.911 540 Q HN 0.469 nan 8.270 nan 0.000 0.438 541 E N -0.984 119.355 120.200 0.231 0.000 2.072 541 E HA -0.130 4.220 4.350 0.001 0.000 0.191 541 E C 1.924 178.627 176.600 0.172 0.000 0.985 541 E CA 1.335 57.841 56.400 0.176 0.000 0.801 541 E CB 0.057 29.815 29.700 0.096 0.000 0.750 541 E HN 0.200 nan 8.360 nan 0.000 0.452 542 V N 0.485 120.517 119.914 0.195 0.000 2.343 542 V HA -0.242 3.878 4.120 0.001 0.000 0.247 542 V C 1.907 178.082 176.094 0.136 0.000 1.051 542 V CA 1.908 64.260 62.300 0.087 0.000 1.036 542 V CB -0.567 31.284 31.823 0.047 0.000 0.654 542 V HN 0.475 nan 8.190 nan 0.000 0.451 543 W N 1.269 122.740 121.300 0.285 0.000 2.335 543 W HA -0.266 4.394 4.660 0.001 0.000 0.311 543 W C 2.774 179.452 176.519 0.265 0.000 1.213 543 W CA 2.350 59.971 57.345 0.459 0.000 1.274 543 W CB -0.169 29.599 29.460 0.513 0.000 1.148 543 W HN 0.064 nan 8.180 nan 0.000 0.498 544 R N 0.324 121.081 120.500 0.428 0.000 2.075 544 R HA -0.230 4.111 4.340 0.001 0.000 0.232 544 R C 2.414 178.669 176.300 -0.075 0.000 1.126 544 R CA 2.098 58.307 56.100 0.183 0.000 0.963 544 R CB -0.744 29.744 30.300 0.313 0.000 0.858 544 R HN 0.394 nan 8.270 nan 0.000 0.435 545 Q N -0.120 119.636 119.800 -0.074 0.000 2.124 545 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 545 Q C 2.058 177.890 176.000 -0.279 0.000 0.977 545 Q CA 1.720 57.428 55.803 -0.158 0.000 0.850 545 Q CB -0.012 28.635 28.738 -0.151 0.000 0.901 545 Q HN 0.119 nan 8.270 nan 0.000 0.429 546 R N -0.796 119.449 120.500 -0.425 0.000 2.073 546 R HA -0.107 4.233 4.340 0.001 0.000 0.229 546 R C 1.084 176.915 176.300 -0.783 0.000 1.120 546 R CA 1.792 57.473 56.100 -0.698 0.000 0.967 546 R CB -0.339 29.344 30.300 -1.027 0.000 0.862 546 R HN 0.374 nan 8.270 nan 0.000 0.436 547 Y N -0.377 119.641 120.300 -0.470 0.000 2.462 547 Y HA 0.386 4.936 4.550 0.000 0.000 0.253 547 Y C 0.557 176.207 175.900 -0.417 0.000 1.095 547 Y CA -0.279 57.510 58.100 -0.520 0.000 1.283 547 Y CB 0.363 38.285 38.460 -0.897 0.000 1.138 547 Y HN 0.054 nan 8.280 nan 0.000 0.522 548 Q N 0.000 119.641 119.800 -0.264 0.000 2.315 548 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 548 Q CA 0.000 55.723 55.803 -0.133 0.000 1.022 548 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 548 Q HN 0.000 nan 8.270 nan 0.000 0.481