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 1si5_1_H DATA FIRST_RESID 495 DATA SEQUENCE VVNGIPTRTN IGWMVSLRYR NKHIcGGSLI KESWVLTARQ cFPSRDLKDY DATA SEQUENCE EAWLGIHDVH GRGDEKCKQV LNVSQLVYGP EGSDLVLMKL ARPAVLDDFV DATA SEQUENCE STIDLPNYGS TIPEKTScSV YGWGYTGLIN YDGLLRVAHL YIMGNEKcSQ DATA SEQUENCE XXXXXXXLNE SEIcAGAEKI GSGPcEGDYG GPLVcEQHKM RMVLGVIVPG DATA SEQUENCE RGcAIPNRPG IFVRVAYYAK WIHKIILTYK VPQS 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 495 V HA 0.000 nan 4.120 nan 0.000 0.244 495 V C 0.000 175.965 176.094 -0.216 0.000 1.182 495 V CA 0.000 62.193 62.300 -0.178 0.000 1.235 495 V CB 0.000 31.710 31.823 -0.189 0.000 1.184 496 V N 4.087 123.909 119.914 -0.153 0.000 2.435 496 V HA 0.571 4.691 4.120 0.000 0.000 0.290 496 V C 0.405 176.428 176.094 -0.119 0.000 1.030 496 V CA -0.634 61.572 62.300 -0.157 0.000 0.881 496 V CB 1.668 33.435 31.823 -0.093 0.000 0.983 496 V HN 1.042 nan 8.190 nan 0.000 0.445 497 N N 2.999 121.628 118.700 -0.120 0.000 2.714 497 N HA -0.146 4.594 4.740 0.000 0.000 0.253 497 N C 0.084 175.531 175.510 -0.106 0.000 1.024 497 N CA 1.203 54.197 53.050 -0.093 0.000 0.726 497 N CB -0.660 37.787 38.487 -0.067 0.000 0.908 497 N HN 1.028 nan 8.380 nan 0.000 0.542 498 G N -0.778 107.944 108.800 -0.130 0.000 3.042 498 G HA2 0.889 4.850 3.960 0.000 0.000 0.278 498 G HA3 0.889 4.850 3.960 0.000 0.000 0.278 498 G C -0.048 174.783 174.900 -0.114 0.000 1.371 498 G CA -0.655 44.354 45.100 -0.152 0.000 1.009 498 G HN 0.339 nan 8.290 nan 0.000 0.523 499 I N -2.792 117.712 120.570 -0.111 0.000 3.042 499 I HA 0.668 4.838 4.170 0.000 0.000 0.310 499 I C -2.955 173.137 176.117 -0.041 0.000 1.117 499 I CA -2.904 58.363 61.300 -0.054 0.000 1.003 499 I CB 2.422 40.411 38.000 -0.018 0.000 1.228 499 I HN 0.173 nan 8.210 nan 0.000 0.443 500 P HA 0.118 nan 4.420 nan 0.000 0.269 500 P C -0.494 176.849 177.300 0.071 0.000 1.215 500 P CA 0.088 63.203 63.100 0.026 0.000 0.780 500 P CB 0.434 32.158 31.700 0.040 0.000 0.898 501 T N -0.434 114.204 114.554 0.141 0.000 2.910 501 T HA 0.254 4.604 4.350 0.000 0.000 0.293 501 T C 1.262 176.089 174.700 0.212 0.000 1.015 501 T CA -0.630 61.582 62.100 0.188 0.000 1.094 501 T CB 0.799 69.797 68.868 0.215 0.000 0.968 501 T HN 0.254 nan 8.240 nan 0.000 0.521 502 R N 0.715 121.275 120.500 0.100 0.000 2.080 502 R HA 0.015 4.355 4.340 0.000 0.000 0.236 502 R C 1.445 177.706 176.300 -0.065 0.000 1.137 502 R CA 1.438 57.569 56.100 0.052 0.000 0.943 502 R CB -0.475 29.843 30.300 0.030 0.000 0.846 502 R HN 0.735 nan 8.270 nan 0.000 0.431 503 T N -0.420 114.013 114.554 -0.201 0.000 2.742 503 T HA 0.266 4.616 4.350 0.000 0.000 0.282 503 T C -1.392 172.963 174.700 -0.575 0.000 1.025 503 T CA -1.030 60.787 62.100 -0.472 0.000 1.020 503 T CB 1.086 69.840 68.868 -0.190 0.000 1.317 503 T HN 0.271 nan 8.240 nan 0.000 0.538 504 N N 1.173 119.595 118.700 -0.465 0.000 2.503 504 N HA 0.407 5.147 4.740 0.000 0.000 0.267 504 N C -0.506 174.914 175.510 -0.151 0.000 1.214 504 N CA -0.620 52.346 53.050 -0.141 0.000 0.959 504 N CB 0.374 38.908 38.487 0.078 0.000 1.142 504 N HN 0.400 nan 8.380 nan 0.000 0.455 505 I N 1.009 121.430 120.570 -0.249 0.000 2.321 505 I HA 0.231 4.401 4.170 0.000 0.000 0.291 505 I C 1.514 177.309 176.117 -0.536 0.000 0.998 505 I CA -0.436 60.517 61.300 -0.579 0.000 1.227 505 I CB 0.743 38.094 38.000 -1.082 0.000 1.368 505 I HN 0.955 nan 8.210 nan 0.000 0.466 506 G N 6.799 115.343 108.800 -0.427 0.000 2.422 506 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 506 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 506 G C 0.955 175.832 174.900 -0.038 0.000 1.146 506 G CA 0.137 45.162 45.100 -0.125 0.000 0.769 506 G HN 0.839 nan 8.290 nan 0.000 0.547 507 W N -0.621 120.700 121.300 0.035 0.000 3.180 507 W HA 0.487 5.147 4.660 0.000 0.000 0.254 507 W C 0.056 176.629 176.519 0.091 0.000 1.318 507 W CA -0.652 56.727 57.345 0.057 0.000 1.608 507 W CB -0.682 28.796 29.460 0.029 0.000 1.124 507 W HN -0.022 nan 8.180 nan 0.000 0.694 508 M N 1.812 121.373 119.600 -0.065 0.000 2.180 508 M HA 0.285 4.765 4.480 0.000 0.000 0.358 508 M C -0.475 176.012 176.300 0.312 0.000 1.233 508 M CA -0.519 54.835 55.300 0.090 0.000 1.114 508 M CB 1.680 34.198 32.600 -0.136 0.000 1.594 508 M HN -0.331 nan 8.290 nan 0.000 0.467 509 V N 2.111 122.252 119.914 0.378 0.000 2.555 509 V HA 0.383 4.503 4.120 0.000 0.000 0.302 509 V C 0.181 176.516 176.094 0.401 0.000 1.038 509 V CA -0.840 61.667 62.300 0.346 0.000 0.887 509 V CB 1.895 33.879 31.823 0.268 0.000 0.991 509 V HN 0.897 nan 8.190 nan 0.000 0.434 510 S N 4.867 120.686 115.700 0.199 0.000 2.404 510 S HA 0.455 4.925 4.470 0.000 0.000 0.309 510 S C -0.468 174.128 174.600 -0.005 0.000 1.076 510 S CA -0.481 57.751 58.200 0.053 0.000 1.095 510 S CB 0.023 62.989 63.200 -0.389 0.000 0.972 510 S HN 0.666 nan 8.310 nan 0.000 0.484 511 L N 7.101 128.304 121.223 -0.035 0.000 2.369 511 L HA 0.383 4.724 4.340 0.000 0.000 0.279 511 L C 0.083 176.841 176.870 -0.186 0.000 1.108 511 L CA -0.521 54.281 54.840 -0.064 0.000 0.852 511 L CB 0.137 42.147 42.059 -0.082 0.000 1.169 511 L HN 0.599 nan 8.230 nan 0.000 0.452 512 R N 4.988 125.415 120.500 -0.122 0.000 2.404 512 R HA 0.276 4.616 4.340 0.000 0.000 0.291 512 R C -1.198 175.111 176.300 0.015 0.000 1.025 512 R CA -0.553 55.444 56.100 -0.172 0.000 0.991 512 R CB 1.263 31.367 30.300 -0.328 0.000 1.053 512 R HN 0.512 nan 8.270 nan 0.000 0.479 513 Y N 2.615 122.803 120.300 -0.187 0.000 2.346 513 Y HA 0.226 4.776 4.550 0.000 0.000 0.332 513 Y C -0.225 175.548 175.900 -0.212 0.000 0.985 513 Y CA -0.791 57.154 58.100 -0.258 0.000 1.112 513 Y CB 1.043 39.368 38.460 -0.224 0.000 1.170 513 Y HN 0.649 nan 8.280 nan 0.000 0.447 514 R N 4.714 124.800 120.500 -0.690 0.000 3.267 514 R HA -0.251 4.089 4.340 0.000 0.000 0.254 514 R C -0.488 175.652 176.300 -0.266 0.000 0.993 514 R CA 0.880 56.657 56.100 -0.539 0.000 0.670 514 R CB -2.314 27.583 30.300 -0.672 0.000 1.125 514 R HN 0.964 nan 8.270 nan 0.000 0.434 515 N N -0.826 117.760 118.700 -0.189 0.000 2.735 515 N HA -0.211 4.529 4.740 0.000 0.000 0.248 515 N C -0.116 175.306 175.510 -0.146 0.000 1.083 515 N CA 2.066 55.045 53.050 -0.118 0.000 0.703 515 N CB -0.489 37.961 38.487 -0.062 0.000 1.005 515 N HN 0.786 nan 8.380 nan 0.000 0.550 516 K N -0.406 119.886 120.400 -0.180 0.000 2.569 516 K HA 0.213 4.533 4.320 0.000 0.000 0.259 516 K C -0.752 175.761 176.600 -0.145 0.000 0.932 516 K CA -0.706 55.493 56.287 -0.146 0.000 0.833 516 K CB 1.208 33.675 32.500 -0.054 0.000 1.340 516 K HN 0.181 nan 8.250 nan 0.000 0.429 517 H N 3.469 122.381 119.070 -0.262 0.000 3.038 517 H HA 0.079 4.635 4.556 0.000 0.000 0.338 517 H C 0.398 175.676 175.328 -0.083 0.000 1.041 517 H CA 1.518 57.429 56.048 -0.227 0.000 1.394 517 H CB 0.635 30.238 29.762 -0.265 0.000 1.357 517 H HN 0.615 nan 8.280 nan 0.000 0.600 518 I N 2.339 122.517 120.570 -0.653 0.000 5.061 518 I HA 0.193 4.363 4.170 0.000 0.000 0.336 518 I C -0.782 175.058 176.117 -0.460 0.000 1.247 518 I CA 0.250 61.340 61.300 -0.350 0.000 1.418 518 I CB 0.457 38.362 38.000 -0.159 0.000 1.467 518 I HN 0.587 nan 8.210 nan 0.000 0.510 519 c N 0.170 118.321 118.600 -0.749 0.000 3.318 519 c HA 0.767 5.337 4.570 0.000 0.000 0.322 519 c C 0.270 174.346 174.090 -0.022 0.000 1.398 519 c CA -0.544 55.629 56.329 -0.261 0.000 1.339 519 c CB 1.090 43.527 42.510 -0.121 0.000 1.668 519 c HN 0.446 nan 8.230 nan 0.000 0.462 520 G N -0.338 108.612 108.800 0.251 0.000 2.454 520 G HA2 0.775 4.735 3.960 0.000 0.000 0.329 520 G HA3 0.775 4.735 3.960 0.000 0.000 0.329 520 G C -0.556 174.514 174.900 0.285 0.000 1.177 520 G CA -0.001 45.332 45.100 0.388 0.000 0.951 520 G HN 1.266 nan 8.290 nan 0.000 0.485 521 G N -1.060 107.926 108.800 0.310 0.000 2.694 521 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 521 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 521 G C -1.008 174.080 174.900 0.314 0.000 1.386 521 G CA -0.422 44.848 45.100 0.284 0.000 0.872 521 G HN 0.717 nan 8.290 nan 0.000 0.475 522 S N 0.054 115.934 115.700 0.301 0.000 2.448 522 S HA 0.283 4.753 4.470 0.000 0.000 0.320 522 S C -0.180 174.585 174.600 0.276 0.000 1.071 522 S CA -0.443 57.950 58.200 0.321 0.000 1.113 522 S CB 1.337 64.706 63.200 0.281 0.000 0.972 522 S HN 0.573 nan 8.310 nan 0.000 0.465 523 L N 5.891 127.287 121.223 0.289 0.000 2.704 523 L HA 0.170 4.510 4.340 0.000 0.000 0.279 523 L C 0.911 177.913 176.870 0.220 0.000 1.147 523 L CA 0.468 55.456 54.840 0.248 0.000 0.994 523 L CB -0.425 41.779 42.059 0.241 0.000 1.332 523 L HN 0.774 nan 8.230 nan 0.000 0.471 524 I N 0.230 120.919 120.570 0.199 0.000 3.603 524 I HA 0.256 4.426 4.170 0.000 0.000 0.297 524 I C 0.539 176.737 176.117 0.135 0.000 1.269 524 I CA 0.172 61.555 61.300 0.139 0.000 1.361 524 I CB -0.225 37.831 38.000 0.092 0.000 1.063 524 I HN 0.325 nan 8.210 nan 0.000 0.448 525 K N 0.968 121.486 120.400 0.196 0.000 2.499 525 K HA 0.316 4.636 4.320 0.000 0.000 0.277 525 K C -0.001 176.719 176.600 0.200 0.000 1.025 525 K CA -0.521 55.881 56.287 0.192 0.000 0.900 525 K CB 1.607 34.244 32.500 0.228 0.000 1.494 525 K HN -0.258 nan 8.250 nan 0.000 0.442 526 E N 0.208 120.508 120.200 0.167 0.000 2.333 526 E HA -0.043 4.308 4.350 0.000 0.000 0.198 526 E C 0.473 177.141 176.600 0.114 0.000 1.007 526 E CA 1.222 57.699 56.400 0.128 0.000 0.845 526 E CB 0.130 29.889 29.700 0.098 0.000 0.766 526 E HN 0.341 nan 8.360 nan 0.000 0.507 527 S N -1.383 114.411 115.700 0.156 0.000 2.847 527 S HA 0.206 4.677 4.470 0.000 0.000 0.254 527 S C -0.934 173.538 174.600 -0.214 0.000 1.039 527 S CA -0.529 57.666 58.200 -0.008 0.000 1.113 527 S CB 0.380 63.549 63.200 -0.051 0.000 1.092 527 S HN 0.179 nan 8.310 nan 0.000 0.620 528 W N 1.127 122.449 121.300 0.036 0.000 2.785 528 W HA 0.658 5.318 4.660 0.000 0.000 0.333 528 W C -1.032 175.527 176.519 0.067 0.000 1.062 528 W CA -0.653 56.711 57.345 0.032 0.000 1.233 528 W CB 1.341 30.799 29.460 -0.004 0.000 1.413 528 W HN -0.264 nan 8.180 nan 0.000 0.489 529 V N 4.867 124.954 119.914 0.288 0.000 2.443 529 V HA 0.307 4.428 4.120 0.000 0.000 0.293 529 V C -0.706 175.555 176.094 0.279 0.000 1.021 529 V CA -1.046 61.406 62.300 0.253 0.000 0.848 529 V CB 1.227 33.172 31.823 0.203 0.000 0.998 529 V HN 0.368 nan 8.190 nan 0.000 0.424 530 L N 5.153 126.534 121.223 0.264 0.000 2.319 530 L HA 0.747 5.087 4.340 0.000 0.000 0.280 530 L C 0.192 177.222 176.870 0.267 0.000 1.099 530 L CA 1.451 56.449 54.840 0.263 0.000 0.828 530 L CB 1.141 43.335 42.059 0.224 0.000 1.150 530 L HN 0.887 nan 8.230 nan 0.000 0.442 531 T N 3.248 117.973 114.554 0.284 0.000 2.598 531 T HA 0.877 5.227 4.350 0.000 0.000 0.289 531 T C -1.447 173.418 174.700 0.275 0.000 1.056 531 T CA -0.011 62.256 62.100 0.278 0.000 1.088 531 T CB 1.067 70.106 68.868 0.285 0.000 1.519 531 T HN 0.855 nan 8.240 nan 0.000 0.488 532 A N 0.656 123.633 122.820 0.263 0.000 2.356 532 A HA 0.732 5.052 4.320 0.000 0.000 0.323 532 A C 0.741 178.496 177.584 0.285 0.000 1.119 532 A CA -0.493 51.671 52.037 0.212 0.000 0.790 532 A CB 1.616 20.698 19.000 0.135 0.000 1.273 532 A HN 0.776 nan 8.150 nan 0.000 0.452 533 R N 0.311 120.927 120.500 0.194 0.000 2.083 533 R HA -0.150 4.190 4.340 0.000 0.000 0.237 533 R C 1.464 177.876 176.300 0.187 0.000 1.137 533 R CA 2.257 58.484 56.100 0.212 0.000 0.951 533 R CB -0.708 29.611 30.300 0.032 0.000 0.851 533 R HN 0.829 nan 8.270 nan 0.000 0.434 534 Q N -1.159 118.661 119.800 0.034 0.000 2.576 534 Q HA -0.070 4.270 4.340 0.000 0.000 0.218 534 Q C 1.243 177.224 176.000 -0.031 0.000 0.983 534 Q CA 1.070 56.851 55.803 -0.036 0.000 0.920 534 Q CB -0.324 28.308 28.738 -0.177 0.000 0.973 534 Q HN 0.316 nan 8.270 nan 0.000 0.528 535 c N -0.256 118.296 118.600 -0.079 0.000 2.673 535 c HA 0.230 4.800 4.570 0.000 0.000 0.274 535 c C -0.286 173.367 174.090 -0.728 0.000 1.276 535 c CA -0.449 55.630 56.329 -0.417 0.000 1.701 535 c CB -1.101 41.067 42.510 -0.571 0.000 1.836 535 c HN 0.249 nan 8.230 nan 0.000 0.596 536 F N 0.562 120.504 119.950 -0.014 0.000 2.810 536 F HA 0.335 4.862 4.527 0.000 0.000 0.373 536 F C -1.686 174.084 175.800 -0.049 0.000 1.174 536 F CA -1.656 56.360 58.000 0.025 0.000 1.141 536 F CB 0.267 39.289 39.000 0.038 0.000 1.420 536 F HN -0.075 nan 8.300 nan 0.000 0.518 537 P HA -0.075 nan 4.420 nan 0.000 0.217 537 P C 0.327 177.649 177.300 0.037 0.000 1.150 537 P CA 1.038 64.060 63.100 -0.129 0.000 0.832 537 P CB 0.249 31.725 31.700 -0.374 0.000 0.787 538 S N -1.540 114.250 115.700 0.150 0.000 2.607 538 S HA 0.408 4.879 4.470 0.000 0.000 0.303 538 S C 0.509 175.321 174.600 0.353 0.000 1.086 538 S CA -0.891 57.464 58.200 0.258 0.000 0.995 538 S CB 2.011 65.397 63.200 0.311 0.000 1.084 538 S HN -0.134 nan 8.310 nan 0.000 0.507 539 R N 0.815 121.466 120.500 0.252 0.000 2.391 539 R HA 0.152 4.492 4.340 0.000 0.000 0.249 539 R C -0.434 176.006 176.300 0.233 0.000 0.957 539 R CA 0.071 56.309 56.100 0.229 0.000 1.093 539 R CB -0.221 30.177 30.300 0.163 0.000 1.156 539 R HN 0.776 nan 8.270 nan 0.000 0.526 540 D N 0.428 121.005 120.400 0.294 0.000 2.392 540 D HA 0.051 4.691 4.640 0.000 0.000 0.228 540 D C 1.098 177.605 176.300 0.345 0.000 1.074 540 D CA -0.397 53.749 54.000 0.245 0.000 0.838 540 D CB 1.461 42.351 40.800 0.151 0.000 1.067 540 D HN -0.074 nan 8.370 nan 0.000 0.511 541 L N 1.617 123.017 121.223 0.294 0.000 2.103 541 L HA -0.314 4.026 4.340 0.000 0.000 0.215 541 L C 1.946 179.008 176.870 0.320 0.000 1.080 541 L CA 1.584 56.628 54.840 0.340 0.000 0.764 541 L CB -0.602 41.548 42.059 0.151 0.000 0.890 541 L HN 0.259 nan 8.230 nan 0.000 0.435 542 K N -0.247 120.256 120.400 0.172 0.000 2.442 542 K HA -0.136 4.184 4.320 0.000 0.000 0.199 542 K C 1.326 177.944 176.600 0.030 0.000 1.044 542 K CA 0.909 57.251 56.287 0.091 0.000 0.941 542 K CB -0.300 32.229 32.500 0.047 0.000 0.759 542 K HN 0.263 nan 8.250 nan 0.000 0.472 543 D N -0.673 119.717 120.400 -0.018 0.000 2.355 543 D HA -0.022 4.618 4.640 0.000 0.000 0.218 543 D C -0.345 175.673 176.300 -0.470 0.000 1.004 543 D CA 0.643 54.438 54.000 -0.341 0.000 0.880 543 D CB 0.186 40.689 40.800 -0.495 0.000 0.911 543 D HN 0.191 nan 8.370 nan 0.000 0.528 544 Y N 0.187 120.562 120.300 0.125 0.000 2.524 544 Y HA 0.514 5.064 4.550 0.000 0.000 0.344 544 Y C 0.573 176.542 175.900 0.115 0.000 1.012 544 Y CA -0.905 57.282 58.100 0.145 0.000 1.068 544 Y CB 1.855 40.445 38.460 0.218 0.000 1.249 544 Y HN -0.346 nan 8.280 nan 0.000 0.468 545 E N 0.461 120.838 120.200 0.294 0.000 2.429 545 E HA 0.836 5.186 4.350 0.000 0.000 0.276 545 E C -1.607 175.155 176.600 0.270 0.000 0.953 545 E CA -1.378 55.185 56.400 0.272 0.000 0.787 545 E CB 2.637 32.536 29.700 0.331 0.000 1.307 545 E HN 0.636 nan 8.360 nan 0.000 0.458 546 A N 1.385 124.395 122.820 0.317 0.000 2.353 546 A HA 0.527 4.847 4.320 0.000 0.000 0.299 546 A C -1.922 175.925 177.584 0.438 0.000 1.089 546 A CA -0.612 51.599 52.037 0.289 0.000 0.736 546 A CB 0.492 19.609 19.000 0.195 0.000 1.195 546 A HN 0.417 nan 8.150 nan 0.000 0.447 547 W N 3.080 124.382 121.300 0.003 0.000 2.361 547 W HA 0.622 5.282 4.660 0.000 0.000 0.309 547 W C -0.410 176.110 176.519 0.002 0.000 1.122 547 W CA -0.864 56.465 57.345 -0.026 0.000 1.208 547 W CB 1.018 30.421 29.460 -0.095 0.000 1.246 547 W HN 0.366 nan 8.180 nan 0.000 0.490 548 L N 2.026 123.364 121.223 0.193 0.000 2.303 548 L HA 0.576 4.917 4.340 0.000 0.000 0.266 548 L C 1.250 178.193 176.870 0.121 0.000 1.011 548 L CA -0.599 54.337 54.840 0.160 0.000 0.818 548 L CB 0.985 43.122 42.059 0.131 0.000 1.326 548 L HN 0.776 nan 8.230 nan 0.000 0.435 549 G N 1.799 110.687 108.800 0.147 0.000 2.225 549 G HA2 -0.263 3.697 3.960 0.000 0.000 0.267 549 G HA3 -0.263 3.697 3.960 0.000 0.000 0.267 549 G C 0.007 174.971 174.900 0.106 0.000 1.024 549 G CA 0.853 46.035 45.100 0.137 0.000 0.784 549 G HN 0.641 nan 8.290 nan 0.000 0.507 550 I N -4.551 116.124 120.570 0.175 0.000 2.607 550 I HA 0.703 4.873 4.170 0.000 0.000 0.305 550 I C 0.923 177.266 176.117 0.376 0.000 0.995 550 I CA -1.229 60.188 61.300 0.195 0.000 1.148 550 I CB 1.652 39.733 38.000 0.136 0.000 1.323 550 I HN 0.046 nan 8.210 nan 0.000 0.461 551 H N 1.421 120.620 119.070 0.214 0.000 2.501 551 H HA 0.186 4.742 4.556 0.000 0.000 0.281 551 H C -0.114 175.432 175.328 0.363 0.000 0.988 551 H CA -0.117 56.090 56.048 0.266 0.000 1.232 551 H CB 0.876 30.719 29.762 0.135 0.000 1.455 551 H HN 0.849 nan 8.280 nan 0.000 0.501 552 D N 0.055 120.548 120.400 0.155 0.000 2.329 552 D HA 0.012 4.652 4.640 0.000 0.000 0.246 552 D C 1.072 177.288 176.300 -0.140 0.000 1.111 552 D CA 0.007 54.010 54.000 0.004 0.000 0.941 552 D CB 2.127 42.920 40.800 -0.013 0.000 1.169 552 D HN 0.056 nan 8.370 nan 0.000 0.441 553 V N 2.045 121.723 119.914 -0.393 0.000 2.788 553 V HA -0.067 4.053 4.120 0.000 0.000 0.251 553 V C 0.843 176.558 176.094 -0.631 0.000 1.068 553 V CA 1.551 63.361 62.300 -0.817 0.000 1.090 553 V CB -0.588 30.737 31.823 -0.830 0.000 0.710 553 V HN 0.612 nan 8.190 nan 0.000 0.467 554 H N -0.089 118.892 119.070 -0.147 0.000 2.529 554 H HA 0.422 4.978 4.556 0.000 0.000 0.277 554 H C 1.587 177.024 175.328 0.182 0.000 1.004 554 H CA 0.448 56.493 56.048 -0.005 0.000 1.167 554 H CB 0.217 29.962 29.762 -0.029 0.000 1.445 554 H HN 0.488 nan 8.280 nan 0.000 0.554 555 G N 1.482 110.402 108.800 0.199 0.000 2.225 555 G HA2 -0.405 3.555 3.960 0.000 0.000 0.267 555 G HA3 -0.405 3.555 3.960 0.000 0.000 0.267 555 G C 1.234 176.185 174.900 0.085 0.000 1.024 555 G CA 0.720 45.914 45.100 0.158 0.000 0.784 555 G HN 0.443 nan 8.290 nan 0.000 0.507 556 R N -0.296 120.255 120.500 0.086 0.000 2.097 556 R HA -0.083 4.257 4.340 0.000 0.000 0.236 556 R C 2.900 179.212 176.300 0.020 0.000 1.135 556 R CA 1.992 58.123 56.100 0.051 0.000 0.934 556 R CB -0.496 29.833 30.300 0.048 0.000 0.846 556 R HN 0.455 nan 8.270 nan 0.000 0.431 557 G N -0.131 108.683 108.800 0.025 0.000 2.880 557 G HA2 -0.104 3.857 3.960 0.000 0.000 0.209 557 G HA3 -0.104 3.857 3.960 0.000 0.000 0.209 557 G C 0.406 175.296 174.900 -0.017 0.000 1.157 557 G CA 0.101 45.208 45.100 0.013 0.000 0.779 557 G HN 0.223 nan 8.290 nan 0.000 0.539 558 D N 0.845 121.232 120.400 -0.021 0.000 2.319 558 D HA 0.026 4.666 4.640 0.000 0.000 0.230 558 D C 1.624 177.845 176.300 -0.132 0.000 1.094 558 D CA -0.021 53.929 54.000 -0.083 0.000 0.856 558 D CB 0.151 40.930 40.800 -0.035 0.000 0.915 558 D HN 0.412 nan 8.370 nan 0.000 0.517 559 E N 0.677 120.817 120.200 -0.099 0.000 2.312 559 E HA -0.286 4.065 4.350 0.000 0.000 0.209 559 E C 1.541 178.061 176.600 -0.133 0.000 1.047 559 E CA 1.495 57.833 56.400 -0.104 0.000 0.840 559 E CB 0.109 29.766 29.700 -0.072 0.000 0.738 559 E HN 0.368 nan 8.360 nan 0.000 0.478 560 K N -1.489 118.810 120.400 -0.168 0.000 2.474 560 K HA 0.141 4.461 4.320 0.000 0.000 0.204 560 K C 1.807 178.252 176.600 -0.258 0.000 1.220 560 K CA 0.402 56.584 56.287 -0.176 0.000 0.966 560 K CB -0.330 32.088 32.500 -0.137 0.000 1.049 560 K HN -0.009 nan 8.250 nan 0.000 0.554 561 C N 2.310 121.367 119.300 -0.406 0.000 2.429 561 C HA -0.015 4.445 4.460 0.000 0.000 0.277 561 C C 1.097 175.931 174.990 -0.261 0.000 1.262 561 C CA 0.369 59.030 59.018 -0.595 0.000 1.733 561 C CB -1.034 26.227 27.740 -0.799 0.000 2.010 561 C HN 0.594 nan 8.230 nan 0.000 0.483 562 K N 1.979 122.256 120.400 -0.204 0.000 2.295 562 K HA 0.335 4.655 4.320 0.000 0.000 0.270 562 K C -0.723 175.778 176.600 -0.165 0.000 1.011 562 K CA 0.394 56.583 56.287 -0.163 0.000 0.953 562 K CB 0.310 32.680 32.500 -0.216 0.000 0.956 562 K HN 0.440 nan 8.250 nan 0.000 0.477 563 Q N 1.881 121.607 119.800 -0.123 0.000 2.325 563 Q HA 0.330 4.670 4.340 0.000 0.000 0.270 563 Q C -1.616 174.294 176.000 -0.151 0.000 1.020 563 Q CA -1.080 54.657 55.803 -0.111 0.000 0.785 563 Q CB 2.519 31.243 28.738 -0.023 0.000 1.259 563 Q HN 0.563 nan 8.270 nan 0.000 0.452 564 V N 5.805 125.585 119.914 -0.223 0.000 2.347 564 V HA 0.565 4.685 4.120 0.000 0.000 0.280 564 V C -1.340 174.724 176.094 -0.051 0.000 1.021 564 V CA -0.380 61.790 62.300 -0.217 0.000 0.847 564 V CB 0.610 32.170 31.823 -0.438 0.000 0.990 564 V HN 0.655 nan 8.190 nan 0.000 0.444 565 L N 6.676 127.925 121.223 0.042 0.000 2.362 565 L HA 0.610 4.950 4.340 0.000 0.000 0.275 565 L C 0.131 177.051 176.870 0.084 0.000 0.998 565 L CA -0.755 54.113 54.840 0.047 0.000 0.820 565 L CB 1.953 44.036 42.059 0.039 0.000 1.270 565 L HN 0.539 nan 8.230 nan 0.000 0.415 566 N N 1.008 119.745 118.700 0.062 0.000 2.326 566 N HA 0.230 4.970 4.740 0.000 0.000 0.239 566 N C -0.656 174.888 175.510 0.057 0.000 1.301 566 N CA -0.199 52.897 53.050 0.078 0.000 0.909 566 N CB 1.396 39.917 38.487 0.056 0.000 1.156 566 N HN 0.189 nan 8.380 nan 0.000 0.462 567 V N 1.044 121.003 119.914 0.076 0.000 2.357 567 V HA 0.123 4.244 4.120 0.000 0.000 0.284 567 V C 1.220 177.305 176.094 -0.014 0.000 1.018 567 V CA -0.393 61.919 62.300 0.019 0.000 0.841 567 V CB 1.132 32.983 31.823 0.047 0.000 0.991 567 V HN 0.853 nan 8.190 nan 0.000 0.437 568 S N 3.522 119.176 115.700 -0.078 0.000 2.478 568 S HA 0.239 4.709 4.470 0.000 0.000 0.222 568 S C 0.496 175.033 174.600 -0.104 0.000 1.008 568 S CA 0.024 58.178 58.200 -0.076 0.000 0.928 568 S CB 0.252 63.400 63.200 -0.087 0.000 0.781 568 S HN 0.736 nan 8.310 nan 0.000 0.518 569 Q N -0.734 118.963 119.800 -0.172 0.000 2.648 569 Q HA 0.680 5.020 4.340 0.000 0.000 0.300 569 Q C -2.405 173.443 176.000 -0.254 0.000 0.954 569 Q CA -0.927 54.762 55.803 -0.190 0.000 0.757 569 Q CB 1.976 30.599 28.738 -0.192 0.000 1.482 569 Q HN 0.234 nan 8.270 nan 0.000 0.437 570 L N 1.061 122.116 121.223 -0.280 0.000 2.676 570 L HA 0.411 4.751 4.340 0.000 0.000 0.262 570 L C -1.907 174.665 176.870 -0.497 0.000 0.965 570 L CA -0.234 54.349 54.840 -0.430 0.000 0.920 570 L CB 1.867 43.582 42.059 -0.573 0.000 1.260 570 L HN 0.441 nan 8.230 nan 0.000 0.422 571 V N 5.064 124.817 119.914 -0.270 0.000 2.483 571 V HA 0.507 4.627 4.120 0.000 0.000 0.295 571 V C -0.612 175.448 176.094 -0.057 0.000 1.035 571 V CA -0.597 61.633 62.300 -0.117 0.000 0.896 571 V CB 1.581 33.510 31.823 0.176 0.000 0.986 571 V HN 0.499 nan 8.190 nan 0.000 0.447 572 Y N 1.945 122.349 120.300 0.174 0.000 2.376 572 Y HA 0.688 5.238 4.550 0.000 0.000 0.325 572 Y C 0.971 176.839 175.900 -0.053 0.000 1.199 572 Y CA -0.417 57.712 58.100 0.049 0.000 1.206 572 Y CB 1.128 39.558 38.460 -0.051 0.000 1.229 572 Y HN 0.739 nan 8.280 nan 0.000 0.480 573 G N 1.613 110.252 108.800 -0.268 0.000 2.588 573 G HA2 0.438 4.398 3.960 0.000 0.000 0.281 573 G HA3 0.438 4.398 3.960 0.000 0.000 0.281 573 G C -2.283 172.196 174.900 -0.703 0.000 1.236 573 G CA -1.279 43.152 45.100 -1.115 0.000 0.969 573 G HN 0.381 nan 8.290 nan 0.000 0.504 574 P HA -0.006 nan 4.420 nan 0.000 0.304 574 P C 1.065 178.215 177.300 -0.250 0.000 1.332 574 P CA -0.153 62.728 63.100 -0.363 0.000 0.807 574 P CB 0.437 32.010 31.700 -0.212 0.000 1.545 575 E N -0.229 119.893 120.200 -0.131 0.000 2.993 575 E HA -0.035 4.316 4.350 0.000 0.000 0.408 575 E C 1.641 178.165 176.600 -0.126 0.000 0.684 575 E CA 1.152 57.490 56.400 -0.102 0.000 2.506 575 E CB -1.368 28.304 29.700 -0.047 0.000 1.463 575 E HN 0.511 nan 8.360 nan 0.000 0.530 576 G N 1.334 110.088 108.800 -0.077 0.000 3.180 576 G HA2 0.002 3.962 3.960 0.000 0.000 0.246 576 G HA3 0.002 3.962 3.960 0.000 0.000 0.246 576 G C 0.975 175.820 174.900 -0.091 0.000 0.939 576 G CA 0.813 45.867 45.100 -0.078 0.000 1.920 576 G HN 0.251 nan 8.290 nan 0.000 0.612 577 S N -0.545 115.023 115.700 -0.220 0.000 2.510 577 S HA 0.064 4.534 4.470 0.000 0.000 0.230 577 S C 1.099 175.533 174.600 -0.278 0.000 1.066 577 S CA 0.832 58.781 58.200 -0.419 0.000 0.941 577 S CB 0.349 62.950 63.200 -0.999 0.000 0.829 577 S HN 0.321 nan 8.310 nan 0.000 0.530 578 D N 0.726 120.988 120.400 -0.230 0.000 3.077 578 D HA -0.101 4.539 4.640 0.000 0.000 0.212 578 D C -0.552 175.707 176.300 -0.068 0.000 1.125 578 D CA 0.668 54.592 54.000 -0.126 0.000 0.970 578 D CB -1.671 39.075 40.800 -0.091 0.000 1.110 578 D HN 0.428 nan 8.370 nan 0.000 0.419 579 L N 0.366 121.499 121.223 -0.151 0.000 2.379 579 L HA 0.627 4.967 4.340 0.000 0.000 0.269 579 L C 0.664 177.594 176.870 0.100 0.000 1.084 579 L CA -0.692 54.141 54.840 -0.011 0.000 0.802 579 L CB 1.896 43.923 42.059 -0.053 0.000 1.175 579 L HN -0.018 nan 8.230 nan 0.000 0.448 580 V N 2.272 122.339 119.914 0.255 0.000 2.851 580 V HA 0.501 4.621 4.120 0.000 0.000 0.307 580 V C -1.294 174.993 176.094 0.323 0.000 1.129 580 V CA -0.634 61.839 62.300 0.288 0.000 0.932 580 V CB 2.068 33.988 31.823 0.161 0.000 1.024 580 V HN 0.584 nan 8.190 nan 0.000 0.426 581 L N 6.222 127.651 121.223 0.343 0.000 2.265 581 L HA 0.575 4.915 4.340 0.000 0.000 0.289 581 L C 0.222 177.217 176.870 0.208 0.000 1.033 581 L CA -0.371 54.684 54.840 0.359 0.000 0.814 581 L CB 1.585 43.906 42.059 0.437 0.000 1.203 581 L HN 0.635 nan 8.230 nan 0.000 0.423 582 M N 4.406 124.083 119.600 0.128 0.000 2.180 582 M HA 0.270 4.750 4.480 0.000 0.000 0.358 582 M C -0.036 176.064 176.300 -0.333 0.000 1.233 582 M CA -0.210 55.046 55.300 -0.074 0.000 1.114 582 M CB 1.073 33.689 32.600 0.026 0.000 1.594 582 M HN 0.337 nan 8.290 nan 0.000 0.467 583 K N 4.458 124.458 120.400 -0.667 0.000 2.183 583 K HA 0.505 4.825 4.320 0.000 0.000 0.274 583 K C -1.185 175.094 176.600 -0.536 0.000 1.009 583 K CA -0.339 55.274 56.287 -1.124 0.000 0.888 583 K CB 0.826 32.546 32.500 -1.299 0.000 1.078 583 K HN 0.720 nan 8.250 nan 0.000 0.459 584 L N 3.115 124.074 121.223 -0.440 0.000 2.399 584 L HA 0.203 4.543 4.340 0.000 0.000 0.266 584 L C 1.644 178.415 176.870 -0.164 0.000 1.114 584 L CA -0.344 54.375 54.840 -0.201 0.000 0.804 584 L CB 1.362 43.355 42.059 -0.110 0.000 1.146 584 L HN 0.809 nan 8.230 nan 0.000 0.451 585 A N 3.341 126.111 122.820 -0.085 0.000 1.834 585 A HA -0.117 4.203 4.320 0.000 0.000 0.216 585 A C 1.218 178.772 177.584 -0.049 0.000 1.203 585 A CA 1.299 53.300 52.037 -0.060 0.000 0.621 585 A CB -0.160 18.825 19.000 -0.024 0.000 0.841 585 A HN 0.785 nan 8.150 nan 0.000 0.446 586 R N 0.237 120.720 120.500 -0.029 0.000 2.778 586 R HA 0.436 4.776 4.340 0.000 0.000 0.277 586 R C -2.927 173.367 176.300 -0.011 0.000 0.977 586 R CA -2.091 53.999 56.100 -0.016 0.000 0.950 586 R CB 1.388 31.683 30.300 -0.007 0.000 1.165 586 R HN 0.169 nan 8.270 nan 0.000 0.474 587 P HA 0.002 nan 4.420 nan 0.000 0.268 587 P C -0.956 176.359 177.300 0.026 0.000 1.208 587 P CA -0.067 63.043 63.100 0.017 0.000 0.777 587 P CB 0.671 32.389 31.700 0.029 0.000 0.875 588 A N 2.867 125.713 122.820 0.042 0.000 2.401 588 A HA 0.274 4.594 4.320 0.000 0.000 0.259 588 A C 0.210 177.828 177.584 0.057 0.000 1.103 588 A CA -0.514 51.556 52.037 0.054 0.000 0.789 588 A CB -0.012 19.034 19.000 0.078 0.000 1.035 588 A HN 0.376 nan 8.150 nan 0.000 0.491 589 V N 5.228 125.174 119.914 0.052 0.000 2.356 589 V HA 0.083 4.203 4.120 0.000 0.000 0.258 589 V C 0.404 176.539 176.094 0.069 0.000 1.065 589 V CA -0.060 62.272 62.300 0.053 0.000 0.935 589 V CB -0.272 31.577 31.823 0.043 0.000 1.061 589 V HN 0.681 nan 8.190 nan 0.000 0.484 590 L N 6.249 127.512 121.223 0.068 0.000 2.490 590 L HA 0.275 4.615 4.340 0.000 0.000 0.274 590 L C 0.358 177.265 176.870 0.062 0.000 1.201 590 L CA 0.356 55.239 54.840 0.072 0.000 0.869 590 L CB 0.134 42.232 42.059 0.065 0.000 1.123 590 L HN 0.789 nan 8.230 nan 0.000 0.484 591 D N 0.332 120.771 120.400 0.064 0.000 3.455 591 D HA 0.070 4.710 4.640 0.000 0.000 0.320 591 D C 0.123 176.394 176.300 -0.049 0.000 1.401 591 D CA -0.493 53.528 54.000 0.035 0.000 0.982 591 D CB 0.298 41.159 40.800 0.102 0.000 1.397 591 D HN 0.291 nan 8.370 nan 0.000 0.607 592 D N -1.682 118.598 120.400 -0.200 0.000 2.269 592 D HA 0.108 4.749 4.640 0.000 0.000 0.208 592 D C 0.880 176.838 176.300 -0.570 0.000 0.963 592 D CA 1.036 54.744 54.000 -0.486 0.000 0.864 592 D CB -0.045 40.255 40.800 -0.834 0.000 0.936 592 D HN 0.223 nan 8.370 nan 0.000 0.505 593 F N -0.772 119.184 119.950 0.010 0.000 2.694 593 F HA 0.239 4.766 4.527 0.000 0.000 0.292 593 F C 0.404 176.213 175.800 0.015 0.000 1.121 593 F CA -0.146 57.856 58.000 0.004 0.000 1.352 593 F CB 0.518 39.522 39.000 0.007 0.000 1.107 593 F HN -0.298 nan 8.300 nan 0.000 0.597 594 V N 0.612 120.635 119.914 0.183 0.000 2.540 594 V HA 0.691 4.812 4.120 0.000 0.000 0.302 594 V C -0.263 175.903 176.094 0.119 0.000 1.035 594 V CA -0.773 61.614 62.300 0.145 0.000 0.873 594 V CB 1.433 33.343 31.823 0.144 0.000 0.992 594 V HN 0.181 nan 8.190 nan 0.000 0.428 595 S N 2.106 117.893 115.700 0.146 0.000 2.656 595 S HA 0.842 5.312 4.470 0.000 0.000 0.273 595 S C -0.498 174.239 174.600 0.227 0.000 1.168 595 S CA -0.359 57.940 58.200 0.164 0.000 0.817 595 S CB 2.199 65.501 63.200 0.170 0.000 1.146 595 S HN 1.025 nan 8.310 nan 0.000 0.475 596 T N -1.092 113.582 114.554 0.200 0.000 2.932 596 T HA 0.762 5.112 4.350 0.000 0.000 0.289 596 T C -0.470 174.300 174.700 0.116 0.000 1.039 596 T CA -0.806 61.407 62.100 0.188 0.000 1.024 596 T CB 1.209 70.155 68.868 0.130 0.000 1.090 596 T HN 0.957 nan 8.240 nan 0.000 0.496 597 I N 0.944 121.529 120.570 0.026 0.000 2.530 597 I HA 0.437 4.607 4.170 0.000 0.000 0.297 597 I C -0.871 175.175 176.117 -0.118 0.000 1.011 597 I CA -0.911 60.261 61.300 -0.213 0.000 1.107 597 I CB 1.627 39.275 38.000 -0.588 0.000 1.285 597 I HN 0.662 nan 8.210 nan 0.000 0.436 598 D N 6.549 126.872 120.400 -0.129 0.000 2.360 598 D HA 0.370 5.010 4.640 0.000 0.000 0.242 598 D C -0.471 175.785 176.300 -0.073 0.000 1.184 598 D CA 0.240 54.201 54.000 -0.065 0.000 0.930 598 D CB 1.299 42.072 40.800 -0.045 0.000 1.161 598 D HN 0.341 nan 8.370 nan 0.000 0.447 599 L N 1.691 122.896 121.223 -0.030 0.000 2.334 599 L HA 0.396 4.737 4.340 0.000 0.000 0.273 599 L C -1.918 174.939 176.870 -0.022 0.000 1.013 599 L CA -1.645 53.179 54.840 -0.027 0.000 0.816 599 L CB 1.724 43.760 42.059 -0.039 0.000 1.278 599 L HN 0.212 nan 8.230 nan 0.000 0.431 600 P HA 0.107 nan 4.420 nan 0.000 0.277 600 P C -1.337 175.922 177.300 -0.068 0.000 1.276 600 P CA -0.559 62.505 63.100 -0.060 0.000 0.788 600 P CB 0.514 32.181 31.700 -0.055 0.000 1.114 601 N N -0.009 118.629 118.700 -0.102 0.000 2.434 601 N HA 0.115 4.855 4.740 0.000 0.000 0.272 601 N C -0.326 175.111 175.510 -0.122 0.000 1.040 601 N CA -0.329 52.571 53.050 -0.251 0.000 0.956 601 N CB -0.137 38.261 38.487 -0.150 0.000 1.108 601 N HN 0.287 nan 8.380 nan 0.000 0.481 602 Y N 0.993 121.323 120.300 0.051 0.000 2.581 602 Y HA -0.001 4.549 4.550 0.000 0.000 0.418 602 Y C 1.757 177.654 175.900 -0.005 0.000 1.400 602 Y CA 0.369 58.477 58.100 0.013 0.000 1.925 602 Y CB -1.490 36.976 38.460 0.010 0.000 1.364 602 Y HN 0.821 nan 8.280 nan 0.000 0.409 603 G N 0.167 109.034 108.800 0.111 0.000 2.205 603 G HA2 -0.210 3.750 3.960 0.000 0.000 0.180 603 G HA3 -0.210 3.750 3.960 0.000 0.000 0.180 603 G C 0.037 174.963 174.900 0.044 0.000 1.004 603 G CA -0.296 44.844 45.100 0.066 0.000 0.670 603 G HN 0.498 nan 8.290 nan 0.000 0.496 604 S N 1.921 117.636 115.700 0.025 0.000 2.575 604 S HA 0.422 4.892 4.470 0.000 0.000 0.295 604 S C 0.772 175.371 174.600 -0.002 0.000 1.267 604 S CA 0.895 59.090 58.200 -0.007 0.000 1.074 604 S CB 0.906 64.065 63.200 -0.069 0.000 0.829 604 S HN 1.225 nan 8.310 nan 0.000 0.497 605 T N 1.465 116.018 114.554 -0.001 0.000 2.753 605 T HA 0.470 4.820 4.350 0.000 0.000 0.297 605 T C -0.008 174.683 174.700 -0.015 0.000 0.981 605 T CA -0.999 61.102 62.100 0.002 0.000 0.956 605 T CB -0.017 68.857 68.868 0.011 0.000 0.936 605 T HN 0.331 nan 8.240 nan 0.000 0.463 606 I N 5.771 126.330 120.570 -0.019 0.000 2.396 606 I HA 0.309 4.479 4.170 0.000 0.000 0.289 606 I C -1.631 174.474 176.117 -0.019 0.000 1.056 606 I CA -3.146 58.136 61.300 -0.029 0.000 1.365 606 I CB -0.144 37.836 38.000 -0.034 0.000 1.407 606 I HN 0.514 nan 8.210 nan 0.000 0.509 607 P HA 0.218 nan 4.420 nan 0.000 0.274 607 P C -0.234 177.049 177.300 -0.028 0.000 1.231 607 P CA -0.445 62.642 63.100 -0.023 0.000 0.790 607 P CB 0.881 32.565 31.700 -0.028 0.000 0.951 608 E N 1.080 121.266 120.200 -0.024 0.000 2.404 608 E HA -0.008 4.342 4.350 0.000 0.000 0.261 608 E C 0.233 176.796 176.600 -0.062 0.000 1.074 608 E CA -0.130 56.256 56.400 -0.024 0.000 0.917 608 E CB 0.155 29.848 29.700 -0.012 0.000 0.965 608 E HN 0.365 nan 8.360 nan 0.000 0.433 609 K N -0.775 119.580 120.400 -0.075 0.000 3.500 609 K HA -0.152 4.168 4.320 0.000 0.000 0.313 609 K C -0.332 176.066 176.600 -0.336 0.000 1.338 609 K CA 0.747 56.907 56.287 -0.212 0.000 0.963 609 K CB -1.710 30.669 32.500 -0.202 0.000 1.267 609 K HN 0.492 nan 8.250 nan 0.000 0.448 610 T N 1.296 115.755 114.554 -0.158 0.000 2.916 610 T HA 0.129 4.479 4.350 0.000 0.000 0.303 610 T C 0.273 174.961 174.700 -0.020 0.000 1.025 610 T CA 0.045 62.079 62.100 -0.110 0.000 1.142 610 T CB 1.413 70.251 68.868 -0.050 0.000 0.947 610 T HN 0.217 nan 8.240 nan 0.000 0.544 611 S N 1.914 117.626 115.700 0.020 0.000 2.523 611 S HA 0.396 4.866 4.470 0.000 0.000 0.275 611 S C -0.290 174.403 174.600 0.155 0.000 1.281 611 S CA -0.703 57.639 58.200 0.237 0.000 1.050 611 S CB -0.354 62.976 63.200 0.216 0.000 0.937 611 S HN 0.806 nan 8.310 nan 0.000 0.492 612 c N 3.228 121.928 118.600 0.168 0.000 2.994 612 c HA 0.798 5.368 4.570 0.000 0.000 0.304 612 c C -0.352 173.786 174.090 0.080 0.000 1.273 612 c CA -0.772 55.603 56.329 0.076 0.000 1.537 612 c CB 1.872 44.371 42.510 -0.018 0.000 2.001 612 c HN 0.891 nan 8.230 nan 0.000 0.471 613 S N 0.579 116.313 115.700 0.057 0.000 2.526 613 S HA 0.766 5.236 4.470 0.000 0.000 0.293 613 S C -0.511 174.002 174.600 -0.144 0.000 1.092 613 S CA -0.625 57.525 58.200 -0.083 0.000 0.980 613 S CB 1.627 64.772 63.200 -0.091 0.000 1.048 613 S HN 0.893 nan 8.310 nan 0.000 0.483 614 V N 0.694 120.430 119.914 -0.297 0.000 2.630 614 V HA 0.779 4.899 4.120 0.000 0.000 0.305 614 V C -1.679 174.175 176.094 -0.399 0.000 1.046 614 V CA -0.653 61.566 62.300 -0.133 0.000 0.934 614 V CB 0.694 32.533 31.823 0.026 0.000 1.003 614 V HN 0.823 nan 8.190 nan 0.000 0.451 615 Y N 1.547 121.848 120.300 0.001 0.000 2.499 615 Y HA 0.941 5.491 4.550 0.000 0.000 0.347 615 Y C 0.599 176.398 175.900 -0.169 0.000 0.987 615 Y CA -0.020 58.000 58.100 -0.134 0.000 1.044 615 Y CB 2.731 41.084 38.460 -0.178 0.000 1.245 615 Y HN 1.215 nan 8.280 nan 0.000 0.461 616 G N 0.224 108.910 108.800 -0.190 0.000 2.547 616 G HA2 0.190 4.151 3.960 0.000 0.000 0.291 616 G HA3 0.190 4.151 3.960 0.000 0.000 0.291 616 G C -1.252 173.439 174.900 -0.350 0.000 1.471 616 G CA -0.862 44.117 45.100 -0.202 0.000 0.798 616 G HN 0.652 nan 8.290 nan 0.000 0.504 617 W N 1.309 122.552 121.300 -0.096 0.000 3.330 617 W HA 0.299 4.959 4.660 0.000 0.000 0.348 617 W C 1.193 177.557 176.519 -0.257 0.000 1.205 617 W CA -0.012 57.209 57.345 -0.206 0.000 1.841 617 W CB 0.672 29.803 29.460 -0.548 0.000 1.084 617 W HN 0.792 nan 8.180 nan 0.000 0.665 618 G N 0.356 109.153 108.800 -0.005 0.000 2.447 618 G HA2 -0.098 3.862 3.960 0.000 0.000 0.269 618 G HA3 -0.098 3.862 3.960 0.000 0.000 0.269 618 G C -1.087 173.715 174.900 -0.163 0.000 1.455 618 G CA -0.411 44.673 45.100 -0.026 0.000 1.061 618 G HN 0.061 nan 8.290 nan 0.000 0.545 619 Y N 0.362 120.531 120.300 -0.218 0.000 2.721 619 Y HA 0.212 4.762 4.550 0.000 0.000 0.329 619 Y C 1.817 177.550 175.900 -0.278 0.000 1.211 619 Y CA 0.797 58.763 58.100 -0.225 0.000 1.512 619 Y CB 0.917 39.288 38.460 -0.149 0.000 1.249 619 Y HN 0.442 nan 8.280 nan 0.000 0.549 620 T N 0.733 114.726 114.554 -0.934 0.000 2.971 620 T HA 0.278 4.628 4.350 0.000 0.000 0.252 620 T C 1.422 175.649 174.700 -0.789 0.000 1.022 620 T CA 0.360 62.005 62.100 -0.759 0.000 0.980 620 T CB -0.143 68.338 68.868 -0.646 0.000 1.044 620 T HN 1.293 nan 8.240 nan 0.000 0.501 621 G N 1.616 109.674 108.800 -1.236 0.000 2.184 621 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 621 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 621 G C -0.030 174.696 174.900 -0.291 0.000 0.975 621 G CA 0.337 45.042 45.100 -0.658 0.000 0.642 621 G HN 0.653 nan 8.290 nan 0.000 0.536 622 L N 0.405 121.467 121.223 -0.269 0.000 2.436 622 L HA 0.413 4.753 4.340 0.000 0.000 0.265 622 L C 2.219 179.064 176.870 -0.042 0.000 1.168 622 L CA -0.687 54.089 54.840 -0.108 0.000 0.815 622 L CB 0.549 42.575 42.059 -0.055 0.000 1.109 622 L HN 0.044 nan 8.230 nan 0.000 0.462 623 I N 0.682 121.249 120.570 -0.005 0.000 2.252 623 I HA -0.144 4.026 4.170 0.000 0.000 0.245 623 I C 0.456 176.598 176.117 0.041 0.000 1.102 623 I CA 1.224 62.536 61.300 0.020 0.000 1.385 623 I CB -0.089 37.920 38.000 0.016 0.000 1.064 623 I HN 0.619 nan 8.210 nan 0.000 0.414 624 N N 0.472 119.200 118.700 0.047 0.000 2.664 624 N HA 0.110 4.850 4.740 0.000 0.000 0.257 624 N C -1.194 174.380 175.510 0.107 0.000 1.108 624 N CA -0.445 52.645 53.050 0.067 0.000 0.822 624 N CB 1.139 39.648 38.487 0.038 0.000 1.199 624 N HN 0.031 nan 8.380 nan 0.000 0.529 625 Y N 3.396 123.684 120.300 -0.021 0.000 2.544 625 Y HA -0.000 4.550 4.550 0.000 0.000 0.330 625 Y C 1.565 177.460 175.900 -0.009 0.000 1.136 625 Y CA -0.428 57.653 58.100 -0.033 0.000 1.417 625 Y CB 0.517 38.952 38.460 -0.042 0.000 1.229 625 Y HN 0.463 nan 8.280 nan 0.000 0.532 626 D N 3.192 123.496 120.400 -0.160 0.000 2.264 626 D HA -0.030 4.610 4.640 0.000 0.000 0.208 626 D C 1.492 177.517 176.300 -0.457 0.000 0.966 626 D CA 1.059 54.919 54.000 -0.234 0.000 0.864 626 D CB 0.104 40.831 40.800 -0.122 0.000 0.933 626 D HN 0.889 nan 8.370 nan 0.000 0.499 627 G N 0.578 108.725 108.800 -1.088 0.000 2.231 627 G HA2 -0.198 3.762 3.960 0.000 0.000 0.206 627 G HA3 -0.198 3.762 3.960 0.000 0.000 0.206 627 G C 0.212 174.807 174.900 -0.509 0.000 0.996 627 G CA -0.013 44.518 45.100 -0.949 0.000 0.645 627 G HN 0.294 nan 8.290 nan 0.000 0.498 628 L N 1.299 122.294 121.223 -0.380 0.000 2.417 628 L HA 0.556 4.896 4.340 0.000 0.000 0.268 628 L C 1.149 177.957 176.870 -0.103 0.000 1.158 628 L CA -0.994 53.696 54.840 -0.251 0.000 0.819 628 L CB 0.938 42.794 42.059 -0.339 0.000 1.112 628 L HN 0.253 nan 8.230 nan 0.000 0.458 629 L N 3.611 124.684 121.223 -0.249 0.000 2.514 629 L HA 0.089 4.429 4.340 0.000 0.000 0.280 629 L C -0.025 176.693 176.870 -0.254 0.000 1.223 629 L CA 0.923 55.419 54.840 -0.573 0.000 0.864 629 L CB 0.106 41.847 42.059 -0.530 0.000 1.118 629 L HN 0.513 nan 8.230 nan 0.000 0.494 630 R N 3.202 123.540 120.500 -0.270 0.000 2.807 630 R HA 0.783 5.123 4.340 0.000 0.000 0.276 630 R C -1.598 174.571 176.300 -0.218 0.000 0.979 630 R CA -0.957 55.044 56.100 -0.164 0.000 0.928 630 R CB 2.287 32.499 30.300 -0.147 0.000 1.191 630 R HN 0.512 nan 8.270 nan 0.000 0.471 631 V N 0.863 120.619 119.914 -0.263 0.000 2.823 631 V HA 0.895 5.016 4.120 0.000 0.000 0.312 631 V C -1.332 174.448 176.094 -0.524 0.000 1.072 631 V CA -0.421 61.571 62.300 -0.513 0.000 0.937 631 V CB 1.838 33.286 31.823 -0.625 0.000 1.013 631 V HN 0.932 nan 8.190 nan 0.000 0.430 632 A N 4.710 127.176 122.820 -0.589 0.000 2.435 632 A HA 0.862 5.182 4.320 0.000 0.000 0.304 632 A C -1.162 176.064 177.584 -0.597 0.000 1.064 632 A CA -0.641 51.090 52.037 -0.510 0.000 0.727 632 A CB 1.443 20.284 19.000 -0.266 0.000 1.284 632 A HN 0.969 nan 8.150 nan 0.000 0.415 633 H N 1.113 120.084 119.070 -0.164 0.000 2.457 633 H HA 0.685 5.241 4.556 0.000 0.000 0.335 633 H C -0.833 174.371 175.328 -0.208 0.000 1.115 633 H CA -0.152 55.794 56.048 -0.170 0.000 1.219 633 H CB 1.353 31.022 29.762 -0.157 0.000 1.471 633 H HN 0.516 nan 8.280 nan 0.000 0.491 634 L N 2.149 123.335 121.223 -0.062 0.000 2.359 634 L HA 0.368 4.708 4.340 0.000 0.000 0.256 634 L C -1.187 175.686 176.870 0.005 0.000 1.026 634 L CA -1.119 53.663 54.840 -0.095 0.000 0.828 634 L CB 1.918 43.956 42.059 -0.035 0.000 1.406 634 L HN 0.386 nan 8.230 nan 0.000 0.413 635 Y N 1.303 121.610 120.300 0.012 0.000 2.393 635 Y HA 0.432 4.983 4.550 0.000 0.000 0.341 635 Y C 0.343 176.241 175.900 -0.003 0.000 0.988 635 Y CA -1.491 56.609 58.100 0.002 0.000 1.078 635 Y CB 1.618 40.083 38.460 0.008 0.000 1.203 635 Y HN 0.200 nan 8.280 nan 0.000 0.453 636 I N 4.914 125.571 120.570 0.147 0.000 2.710 636 I HA 0.016 4.186 4.170 0.000 0.000 0.286 636 I C 0.192 176.353 176.117 0.075 0.000 1.181 636 I CA 0.797 62.138 61.300 0.069 0.000 1.430 636 I CB -0.096 37.917 38.000 0.021 0.000 1.367 636 I HN 0.588 nan 8.210 nan 0.000 0.577 637 M N 3.620 123.263 119.600 0.072 0.000 2.691 637 M HA 0.419 4.899 4.480 0.000 0.000 0.293 637 M C 0.342 176.671 176.300 0.049 0.000 1.259 637 M CA -0.778 54.560 55.300 0.065 0.000 0.827 637 M CB 1.995 34.643 32.600 0.080 0.000 1.753 637 M HN 0.607 nan 8.290 nan 0.000 0.465 638 G N 0.733 109.556 108.800 0.039 0.000 2.305 638 G HA2 -0.017 3.943 3.960 0.000 0.000 0.243 638 G HA3 -0.017 3.943 3.960 0.000 0.000 0.243 638 G C 0.502 175.423 174.900 0.035 0.000 1.288 638 G CA -0.231 44.887 45.100 0.030 0.000 0.901 638 G HN 0.915 nan 8.290 nan 0.000 0.516 639 N N 1.048 119.766 118.700 0.030 0.000 2.334 639 N HA -0.149 4.592 4.740 0.000 0.000 0.187 639 N C 2.187 177.711 175.510 0.023 0.000 1.016 639 N CA 1.319 54.387 53.050 0.029 0.000 0.879 639 N CB 0.175 38.674 38.487 0.020 0.000 0.965 639 N HN 0.825 nan 8.380 nan 0.000 0.438 640 E N 1.330 121.541 120.200 0.019 0.000 2.204 640 E HA -0.161 4.189 4.350 0.000 0.000 0.194 640 E C 1.136 177.747 176.600 0.018 0.000 0.989 640 E CA 1.005 57.414 56.400 0.015 0.000 0.824 640 E CB -0.293 29.415 29.700 0.012 0.000 0.756 640 E HN 0.303 nan 8.360 nan 0.000 0.477 641 K N -0.041 120.375 120.400 0.025 0.000 2.288 641 K HA 0.037 4.358 4.320 0.000 0.000 0.201 641 K C 2.005 178.621 176.600 0.028 0.000 1.048 641 K CA 1.023 57.327 56.287 0.028 0.000 0.956 641 K CB -0.065 32.458 32.500 0.037 0.000 0.746 641 K HN 0.162 nan 8.250 nan 0.000 0.461 642 c N 0.695 119.313 118.600 0.030 0.000 2.533 642 c HA 0.056 4.626 4.570 0.000 0.000 0.272 642 c C 1.317 175.412 174.090 0.009 0.000 1.371 642 c CA -0.311 56.032 56.329 0.024 0.000 1.758 642 c CB -0.495 42.036 42.510 0.035 0.000 1.972 642 c HN 0.417 nan 8.230 nan 0.000 0.522 643 S N 2.014 117.718 115.700 0.007 0.000 3.649 643 S HA -0.132 4.339 4.470 0.000 0.000 0.266 643 S C 0.461 175.056 174.600 -0.007 0.000 0.483 643 S CA 0.764 58.964 58.200 -0.001 0.000 1.677 643 S CB -0.930 62.270 63.200 0.001 0.000 1.239 643 S HN 0.769 nan 8.310 nan 0.000 0.425 653 N N 0.723 119.369 118.700 -0.090 0.000 2.368 653 N HA -0.011 4.729 4.740 0.000 0.000 0.178 653 N C 1.297 176.740 175.510 -0.110 0.000 1.021 653 N CA 1.057 54.061 53.050 -0.076 0.000 0.875 653 N CB 0.238 38.702 38.487 -0.039 0.000 1.020 653 N HN 0.345 nan 8.380 nan 0.000 0.433 654 E N 0.846 120.955 120.200 -0.151 0.000 2.160 654 E HA -0.110 4.241 4.350 0.000 0.000 0.195 654 E C 1.643 178.045 176.600 -0.330 0.000 0.991 654 E CA 1.243 57.548 56.400 -0.158 0.000 0.810 654 E CB -0.043 29.619 29.700 -0.062 0.000 0.742 654 E HN 0.358 nan 8.360 nan 0.000 0.466 655 S N 0.284 115.593 115.700 -0.652 0.000 2.555 655 S HA -0.045 4.425 4.470 0.000 0.000 0.230 655 S C 0.501 175.006 174.600 -0.159 0.000 0.978 655 S CA 0.253 58.050 58.200 -0.671 0.000 0.934 655 S CB -0.046 62.742 63.200 -0.687 0.000 0.766 655 S HN 0.116 nan 8.310 nan 0.000 0.533 656 E N 0.328 120.473 120.200 -0.093 0.000 2.207 656 E HA 0.620 4.970 4.350 0.000 0.000 0.270 656 E C -0.944 175.690 176.600 0.056 0.000 0.927 656 E CA -0.670 55.739 56.400 0.016 0.000 0.799 656 E CB 1.758 31.460 29.700 0.004 0.000 1.172 656 E HN 0.268 nan 8.360 nan 0.000 0.404 657 I N 1.195 121.842 120.570 0.129 0.000 2.562 657 I HA 0.273 4.443 4.170 0.000 0.000 0.301 657 I C -0.704 175.541 176.117 0.212 0.000 1.003 657 I CA -0.899 60.487 61.300 0.143 0.000 1.127 657 I CB 1.732 39.814 38.000 0.136 0.000 1.304 657 I HN 0.513 nan 8.210 nan 0.000 0.446 658 c N 6.170 124.865 118.600 0.160 0.000 2.293 658 c HA 0.854 5.424 4.570 0.000 0.000 0.323 658 c C 0.019 174.212 174.090 0.172 0.000 1.240 658 c CA -0.165 56.272 56.329 0.179 0.000 1.497 658 c CB -0.530 42.042 42.510 0.105 0.000 2.171 658 c HN 0.797 nan 8.230 nan 0.000 0.465 659 A N 4.404 127.383 122.820 0.265 0.000 2.393 659 A HA 0.963 5.283 4.320 0.000 0.000 0.306 659 A C -0.237 177.478 177.584 0.219 0.000 1.050 659 A CA 0.001 52.137 52.037 0.165 0.000 0.724 659 A CB 1.380 20.354 19.000 -0.043 0.000 1.248 659 A HN 1.397 nan 8.150 nan 0.000 0.424 660 G N -0.278 108.602 108.800 0.133 0.000 2.695 660 G HA2 0.786 4.746 3.960 0.000 0.000 0.290 660 G HA3 0.786 4.746 3.960 0.000 0.000 0.290 660 G C -0.485 174.429 174.900 0.023 0.000 1.410 660 G CA 0.074 45.230 45.100 0.094 0.000 0.844 660 G HN 1.566 nan 8.290 nan 0.000 0.478 661 A N -0.154 122.654 122.820 -0.019 0.000 2.279 661 A HA 0.704 5.024 4.320 0.000 0.000 0.303 661 A C -0.006 177.545 177.584 -0.055 0.000 1.108 661 A CA -0.421 51.555 52.037 -0.101 0.000 0.830 661 A CB 1.184 20.130 19.000 -0.089 0.000 1.106 661 A HN 0.603 nan 8.150 nan 0.000 0.493 662 E N 1.255 121.407 120.200 -0.080 0.000 2.070 662 E HA 0.286 4.636 4.350 0.000 0.000 0.282 662 E C 0.458 177.054 176.600 -0.006 0.000 1.104 662 E CA 0.288 56.687 56.400 -0.002 0.000 0.876 662 E CB -0.170 29.555 29.700 0.042 0.000 1.055 662 E HN 0.601 nan 8.360 nan 0.000 0.401 663 K N 2.104 122.508 120.400 0.006 0.000 7.487 663 K HA -0.262 4.058 4.320 0.000 0.000 0.481 663 K C 0.911 177.509 176.600 -0.002 0.000 0.360 663 K CA 1.790 58.081 56.287 0.006 0.000 1.960 663 K CB -2.370 30.135 32.500 0.009 0.000 0.652 663 K HN 0.794 nan 8.250 nan 0.000 0.846 664 I N 0.359 120.922 120.570 -0.012 0.000 2.948 664 I HA 0.261 4.431 4.170 0.000 0.000 0.290 664 I C 0.694 176.802 176.117 -0.015 0.000 1.226 664 I CA 0.767 62.058 61.300 -0.016 0.000 1.413 664 I CB 0.685 38.670 38.000 -0.026 0.000 1.352 664 I HN 0.257 nan 8.210 nan 0.000 0.597 665 G N 4.769 113.561 108.800 -0.013 0.000 2.475 665 G HA2 0.480 4.440 3.960 0.000 0.000 0.322 665 G HA3 0.480 4.440 3.960 0.000 0.000 0.322 665 G C -0.292 174.598 174.900 -0.017 0.000 1.044 665 G CA -0.078 45.017 45.100 -0.009 0.000 1.047 665 G HN 1.008 nan 8.290 nan 0.000 0.436 666 S N 1.295 116.983 115.700 -0.020 0.000 2.618 666 S HA 0.976 5.446 4.470 0.000 0.000 0.277 666 S C -0.122 174.468 174.600 -0.017 0.000 1.138 666 S CA -0.040 58.140 58.200 -0.033 0.000 0.844 666 S CB 2.326 65.491 63.200 -0.058 0.000 1.127 666 S HN 2.024 nan 8.310 nan 0.000 0.474 667 G N 0.629 109.414 108.800 -0.025 0.000 2.359 667 G HA2 0.401 4.361 3.960 0.000 0.000 0.293 667 G HA3 0.401 4.361 3.960 0.000 0.000 0.293 667 G C -3.629 171.273 174.900 0.004 0.000 1.300 667 G CA -0.440 44.668 45.100 0.013 0.000 0.888 667 G HN 0.734 nan 8.290 nan 0.000 0.541 668 P HA 0.647 nan 4.420 nan 0.000 0.276 668 P C -0.329 176.977 177.300 0.010 0.000 1.244 668 P CA -0.245 62.869 63.100 0.022 0.000 0.801 668 P CB 1.568 33.326 31.700 0.097 0.000 1.006 669 c N -0.759 117.803 118.600 -0.063 0.000 3.292 669 c HA 0.299 4.869 4.570 0.000 0.000 0.369 669 c C -0.065 173.749 174.090 -0.461 0.000 1.664 669 c CA -0.674 55.599 56.329 -0.094 0.000 1.204 669 c CB 1.134 43.676 42.510 0.054 0.000 1.978 669 c HN 0.652 nan 8.230 nan 0.000 0.435 670 E N 1.024 120.970 120.200 -0.424 0.000 2.608 670 E HA 0.314 4.664 4.350 0.000 0.000 0.259 670 E C 0.933 177.305 176.600 -0.379 0.000 0.951 670 E CA 1.134 57.169 56.400 -0.609 0.000 0.945 670 E CB -0.294 29.304 29.700 -0.170 0.000 0.916 670 E HN 1.592 nan 8.360 nan 0.000 0.477 671 G N 3.757 112.320 108.800 -0.394 0.000 2.258 671 G HA2 -0.257 3.703 3.960 0.000 0.000 0.233 671 G HA3 -0.257 3.703 3.960 0.000 0.000 0.233 671 G C 0.452 175.415 174.900 0.105 0.000 1.006 671 G CA 0.229 45.324 45.100 -0.007 0.000 0.620 671 G HN 0.564 nan 8.290 nan 0.000 0.511 672 D N -0.006 120.299 120.400 -0.158 0.000 2.350 672 D HA 0.198 4.838 4.640 0.000 0.000 0.213 672 D C 0.593 176.943 176.300 0.082 0.000 1.031 672 D CA -0.122 53.877 54.000 -0.002 0.000 0.861 672 D CB 0.034 40.814 40.800 -0.034 0.000 0.926 672 D HN 0.427 nan 8.370 nan 0.000 0.520 673 Y N 0.828 121.190 120.300 0.103 0.000 2.702 673 Y HA 0.288 4.838 4.550 0.000 0.000 0.336 673 Y C 2.091 178.049 175.900 0.096 0.000 1.235 673 Y CA 0.586 58.728 58.100 0.070 0.000 1.492 673 Y CB 0.058 38.528 38.460 0.016 0.000 1.308 673 Y HN 0.147 nan 8.280 nan 0.000 0.589 674 G N 0.596 109.570 108.800 0.290 0.000 2.320 674 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 674 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 674 G C 0.743 175.803 174.900 0.267 0.000 1.033 674 G CA -0.017 45.227 45.100 0.240 0.000 0.620 674 G HN 1.177 nan 8.290 nan 0.000 0.517 675 G N 1.354 110.326 108.800 0.286 0.000 2.684 675 G HA2 0.522 4.482 3.960 0.000 0.000 0.255 675 G HA3 0.522 4.482 3.960 0.000 0.000 0.255 675 G C -2.006 173.090 174.900 0.327 0.000 1.219 675 G CA 0.110 45.396 45.100 0.310 0.000 0.901 675 G HN 0.485 nan 8.290 nan 0.000 0.548 676 P HA 0.301 nan 4.420 nan 0.000 0.293 676 P C -0.953 176.519 177.300 0.287 0.000 1.291 676 P CA -0.803 62.490 63.100 0.321 0.000 0.867 676 P CB 1.988 33.894 31.700 0.344 0.000 1.074 677 L N 4.773 126.085 121.223 0.148 0.000 2.268 677 L HA 0.349 4.689 4.340 0.000 0.000 0.289 677 L C -0.402 176.466 176.870 -0.004 0.000 1.064 677 L CA -0.578 54.231 54.840 -0.052 0.000 0.824 677 L CB 0.271 42.066 42.059 -0.441 0.000 1.202 677 L HN 0.196 nan 8.230 nan 0.000 0.433 678 V N 4.483 124.446 119.914 0.082 0.000 2.483 678 V HA 0.775 4.895 4.120 0.000 0.000 0.295 678 V C -0.189 175.928 176.094 0.039 0.000 1.035 678 V CA -0.342 61.977 62.300 0.032 0.000 0.896 678 V CB 1.043 32.869 31.823 0.004 0.000 0.986 678 V HN 0.942 nan 8.190 nan 0.000 0.447 679 c N 3.525 122.114 118.600 -0.017 0.000 3.157 679 c HA 0.764 5.334 4.570 0.000 0.000 0.368 679 c C -0.137 173.942 174.090 -0.019 0.000 1.623 679 c CA -0.471 55.857 56.329 -0.002 0.000 1.530 679 c CB 1.433 43.929 42.510 -0.024 0.000 2.152 679 c HN 0.998 nan 8.230 nan 0.000 0.456 680 E N 0.620 120.812 120.200 -0.013 0.000 2.173 680 E HA 0.263 4.613 4.350 0.000 0.000 0.249 680 E C 0.358 176.933 176.600 -0.041 0.000 0.923 680 E CA 0.073 56.462 56.400 -0.019 0.000 0.754 680 E CB 0.268 29.971 29.700 0.005 0.000 1.177 680 E HN 0.622 nan 8.360 nan 0.000 0.430 681 Q N 3.502 123.253 119.800 -0.082 0.000 1.922 681 Q HA -0.022 4.318 4.340 0.000 0.000 0.224 681 Q C 0.592 176.545 176.000 -0.078 0.000 0.973 681 Q CA 0.390 56.107 55.803 -0.143 0.000 0.858 681 Q CB -0.015 28.549 28.738 -0.290 0.000 0.910 681 Q HN 0.634 nan 8.270 nan 0.000 0.456 682 H N 0.684 119.734 119.070 -0.033 0.000 2.878 682 H HA -0.012 4.544 4.556 0.000 0.000 0.320 682 H C 1.969 177.280 175.328 -0.027 0.000 1.070 682 H CA 1.767 57.796 56.048 -0.032 0.000 1.415 682 H CB -0.390 29.348 29.762 -0.039 0.000 1.612 682 H HN 0.360 nan 8.280 nan 0.000 0.776 683 K N -0.201 120.280 120.400 0.135 0.000 2.242 683 K HA 0.169 4.489 4.320 0.000 0.000 0.200 683 K C 0.896 177.515 176.600 0.032 0.000 1.050 683 K CA 0.748 57.067 56.287 0.054 0.000 0.981 683 K CB 0.956 33.474 32.500 0.030 0.000 0.795 683 K HN 0.136 nan 8.250 nan 0.000 0.477 684 M N 0.174 119.788 119.600 0.023 0.000 3.321 684 M HA 0.354 4.834 4.480 0.000 0.000 0.314 684 M C -0.994 175.286 176.300 -0.033 0.000 1.413 684 M CA -1.148 54.152 55.300 -0.000 0.000 0.768 684 M CB 1.700 34.298 32.600 -0.003 0.000 1.997 684 M HN -0.210 nan 8.290 nan 0.000 0.433 685 R N 0.848 121.311 120.500 -0.062 0.000 2.390 685 R HA 0.596 4.936 4.340 0.000 0.000 0.291 685 R C -1.094 175.074 176.300 -0.221 0.000 1.070 685 R CA 0.335 56.355 56.100 -0.133 0.000 1.014 685 R CB 0.547 30.757 30.300 -0.151 0.000 1.007 685 R HN 0.504 nan 8.270 nan 0.000 0.466 686 M N 1.736 121.204 119.600 -0.221 0.000 2.446 686 M HA 0.172 4.652 4.480 0.000 0.000 0.294 686 M C -0.793 175.377 176.300 -0.216 0.000 1.158 686 M CA -0.987 54.184 55.300 -0.216 0.000 0.899 686 M CB 2.890 35.403 32.600 -0.145 0.000 1.687 686 M HN 0.300 nan 8.290 nan 0.000 0.455 687 V N 4.720 124.514 119.914 -0.201 0.000 2.359 687 V HA 0.003 4.123 4.120 0.000 0.000 0.248 687 V C 0.495 176.573 176.094 -0.027 0.000 1.091 687 V CA 0.389 62.629 62.300 -0.099 0.000 1.103 687 V CB -0.080 31.719 31.823 -0.041 0.000 1.176 687 V HN 0.769 nan 8.190 nan 0.000 0.488 688 L N 6.046 127.251 121.223 -0.030 0.000 2.341 688 L HA 0.440 4.780 4.340 0.000 0.000 0.214 688 L C 1.213 178.112 176.870 0.048 0.000 1.115 688 L CA 1.362 56.198 54.840 -0.008 0.000 0.820 688 L CB -0.493 41.540 42.059 -0.044 0.000 0.944 688 L HN 0.717 nan 8.230 nan 0.000 0.452 689 G N -1.851 106.990 108.800 0.070 0.000 2.718 689 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 689 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 689 G C -1.937 173.110 174.900 0.245 0.000 1.421 689 G CA -0.378 44.818 45.100 0.160 0.000 0.902 689 G HN -0.287 nan 8.290 nan 0.000 0.501 690 V N 1.769 121.873 119.914 0.317 0.000 2.495 690 V HA 0.413 4.533 4.120 0.000 0.000 0.298 690 V C 0.194 176.504 176.094 0.360 0.000 1.031 690 V CA -0.659 61.828 62.300 0.312 0.000 0.871 690 V CB 1.559 33.529 31.823 0.245 0.000 0.988 690 V HN 0.657 nan 8.190 nan 0.000 0.432 691 I N 5.511 126.305 120.570 0.373 0.000 2.556 691 I HA 0.345 4.515 4.170 0.000 0.000 0.284 691 I C -0.041 176.167 176.117 0.152 0.000 1.114 691 I CA 0.109 61.573 61.300 0.273 0.000 1.418 691 I CB 1.002 39.206 38.000 0.339 0.000 1.394 691 I HN 0.537 nan 8.210 nan 0.000 0.552 692 V N 4.771 124.663 119.914 -0.037 0.000 2.925 692 V HA 0.646 4.766 4.120 0.000 0.000 0.311 692 V C -2.586 173.328 176.094 -0.300 0.000 1.104 692 V CA -2.213 59.984 62.300 -0.172 0.000 0.954 692 V CB 1.489 33.222 31.823 -0.149 0.000 1.022 692 V HN 0.484 nan 8.190 nan 0.000 0.427 693 P HA 0.536 nan 4.420 nan 0.000 0.270 693 P C 0.348 177.509 177.300 -0.232 0.000 1.223 693 P CA 1.051 63.875 63.100 -0.459 0.000 0.785 693 P CB 1.355 32.641 31.700 -0.690 0.000 0.923 694 G N 1.532 110.257 108.800 -0.125 0.000 2.440 694 G HA2 -0.029 3.931 3.960 0.000 0.000 0.114 694 G HA3 -0.029 3.931 3.960 0.000 0.000 0.114 694 G C -0.560 174.301 174.900 -0.065 0.000 0.940 694 G CA -0.622 44.415 45.100 -0.105 0.000 1.305 694 G HN 0.394 nan 8.290 nan 0.000 0.525 695 R N 2.204 122.667 120.500 -0.063 0.000 3.206 695 R HA 0.427 4.767 4.340 0.000 0.000 0.209 695 R C 1.286 177.574 176.300 -0.021 0.000 1.632 695 R CA 0.736 56.813 56.100 -0.038 0.000 1.234 695 R CB -0.410 29.870 30.300 -0.035 0.000 1.270 695 R HN 1.145 nan 8.270 nan 0.000 0.665 696 G N 1.290 110.082 108.800 -0.014 0.000 2.581 696 G HA2 -0.371 3.589 3.960 0.000 0.000 0.291 696 G HA3 -0.371 3.589 3.960 0.000 0.000 0.291 696 G C -0.406 174.503 174.900 0.015 0.000 1.277 696 G CA 0.252 45.351 45.100 -0.001 0.000 0.959 696 G HN 0.686 nan 8.290 nan 0.000 0.554 697 c N -0.676 117.937 118.600 0.021 0.000 2.892 697 c HA 0.815 5.385 4.570 0.000 0.000 0.360 697 c C 0.823 174.937 174.090 0.039 0.000 1.054 697 c CA 0.953 57.305 56.329 0.039 0.000 1.326 697 c CB -0.211 42.331 42.510 0.054 0.000 1.806 697 c HN 2.818 nan 8.230 nan 0.000 0.490 698 A N 5.615 128.451 122.820 0.027 0.000 2.846 698 A HA -0.125 4.196 4.320 0.000 0.000 0.287 698 A C -0.125 177.467 177.584 0.014 0.000 1.469 698 A CA 1.006 53.053 52.037 0.016 0.000 0.757 698 A CB -2.044 16.962 19.000 0.009 0.000 1.033 698 A HN 1.106 nan 8.150 nan 0.000 0.516 699 I N 0.246 120.824 120.570 0.014 0.000 2.371 699 I HA 0.287 4.457 4.170 0.000 0.000 0.290 699 I C -1.897 174.226 176.117 0.009 0.000 1.028 699 I CA -2.495 58.811 61.300 0.011 0.000 1.345 699 I CB 0.194 38.200 38.000 0.009 0.000 1.407 699 I HN 0.064 nan 8.210 nan 0.000 0.501 700 P HA 0.073 nan 4.420 nan 0.000 0.265 700 P C -0.180 177.126 177.300 0.010 0.000 1.193 700 P CA 0.167 63.271 63.100 0.006 0.000 0.765 700 P CB 0.084 31.786 31.700 0.004 0.000 0.823 701 N N 0.752 119.459 118.700 0.013 0.000 2.714 701 N HA -0.242 4.498 4.740 0.000 0.000 0.252 701 N C -0.155 175.366 175.510 0.020 0.000 1.014 701 N CA 0.566 53.627 53.050 0.018 0.000 0.735 701 N CB -0.867 37.630 38.487 0.016 0.000 0.924 701 N HN 0.415 nan 8.380 nan 0.000 0.540 702 R N 0.501 121.014 120.500 0.022 0.000 2.855 702 R HA 0.189 4.529 4.340 0.000 0.000 0.261 702 R C -2.846 173.473 176.300 0.032 0.000 1.826 702 R CA -1.346 54.767 56.100 0.022 0.000 1.435 702 R CB 1.020 31.328 30.300 0.013 0.000 1.383 702 R HN 0.032 nan 8.270 nan 0.000 0.583 703 P HA 0.154 nan 4.420 nan 0.000 0.272 703 P C -0.006 177.339 177.300 0.075 0.000 1.230 703 P CA -0.060 63.088 63.100 0.080 0.000 0.788 703 P CB 1.044 32.800 31.700 0.094 0.000 0.949 704 G N 1.531 110.407 108.800 0.126 0.000 2.400 704 G HA2 0.429 4.389 3.960 0.000 0.000 0.301 704 G HA3 0.429 4.389 3.960 0.000 0.000 0.301 704 G C -0.559 174.344 174.900 0.004 0.000 1.154 704 G CA -0.505 44.584 45.100 -0.017 0.000 0.852 704 G HN 0.549 nan 8.290 nan 0.000 0.511 705 I N 1.277 121.743 120.570 -0.173 0.000 2.342 705 I HA 0.567 4.737 4.170 0.000 0.000 0.291 705 I C -1.263 174.693 176.117 -0.269 0.000 1.010 705 I CA -0.790 60.465 61.300 -0.076 0.000 1.308 705 I CB 0.689 38.653 38.000 -0.060 0.000 1.400 705 I HN 0.212 nan 8.210 nan 0.000 0.488 706 F N 6.065 126.041 119.950 0.044 0.000 2.532 706 F HA 0.320 4.847 4.527 0.000 0.000 0.321 706 F C 0.157 175.998 175.800 0.068 0.000 1.089 706 F CA -0.825 57.214 58.000 0.064 0.000 0.926 706 F CB 1.720 40.765 39.000 0.076 0.000 1.168 706 F HN 0.168 nan 8.300 nan 0.000 0.459 707 V N 4.413 124.472 119.914 0.242 0.000 2.529 707 V HA 0.198 4.319 4.120 0.000 0.000 0.292 707 V C 0.363 176.612 176.094 0.258 0.000 1.028 707 V CA -0.308 62.126 62.300 0.222 0.000 1.074 707 V CB 0.446 32.388 31.823 0.198 0.000 0.958 707 V HN 0.763 nan 8.190 nan 0.000 0.481 708 R N 5.077 125.705 120.500 0.213 0.000 2.345 708 R HA 0.206 4.546 4.340 0.000 0.000 0.331 708 R C 0.873 177.311 176.300 0.230 0.000 1.067 708 R CA -0.089 56.114 56.100 0.172 0.000 0.962 708 R CB 0.782 31.138 30.300 0.094 0.000 0.987 708 R HN 0.803 nan 8.270 nan 0.000 0.451 709 V N 4.472 124.518 119.914 0.222 0.000 2.392 709 V HA -0.301 3.820 4.120 0.000 0.000 0.249 709 V C 2.275 178.498 176.094 0.215 0.000 1.059 709 V CA 2.197 64.646 62.300 0.249 0.000 1.051 709 V CB -0.691 31.237 31.823 0.176 0.000 0.658 709 V HN 0.950 nan 8.190 nan 0.000 0.455 710 A N -1.127 121.782 122.820 0.148 0.000 2.032 710 A HA -0.298 4.022 4.320 0.000 0.000 0.221 710 A C 2.126 179.784 177.584 0.123 0.000 1.165 710 A CA 2.141 54.258 52.037 0.133 0.000 0.645 710 A CB -0.756 18.295 19.000 0.085 0.000 0.807 710 A HN 0.670 nan 8.150 nan 0.000 0.453 711 Y N -1.579 118.664 120.300 -0.096 0.000 2.314 711 Y HA -0.098 4.452 4.550 0.000 0.000 0.293 711 Y C 1.010 176.666 175.900 -0.407 0.000 1.129 711 Y CA 1.466 59.372 58.100 -0.323 0.000 1.201 711 Y CB 0.057 38.174 38.460 -0.572 0.000 0.999 711 Y HN 0.384 nan 8.280 nan 0.000 0.541 712 Y N -1.082 119.366 120.300 0.246 0.000 2.658 712 Y HA 0.423 4.973 4.550 0.000 0.000 0.276 712 Y C 1.705 177.743 175.900 0.230 0.000 1.167 712 Y CA -0.117 58.118 58.100 0.225 0.000 1.230 712 Y CB -0.525 38.089 38.460 0.257 0.000 1.144 712 Y HN 0.150 nan 8.280 nan 0.000 0.529 713 A N 0.588 123.553 122.820 0.241 0.000 1.902 713 A HA -0.145 4.175 4.320 0.000 0.000 0.217 713 A C 2.316 179.918 177.584 0.030 0.000 1.181 713 A CA 1.362 53.565 52.037 0.277 0.000 0.623 713 A CB -0.131 19.230 19.000 0.602 0.000 0.818 713 A HN 0.189 nan 8.150 nan 0.000 0.443 714 K N -1.244 118.955 120.400 -0.335 0.000 1.991 714 K HA -0.247 4.073 4.320 0.000 0.000 0.212 714 K C 1.804 178.329 176.600 -0.125 0.000 1.049 714 K CA 1.698 57.676 56.287 -0.514 0.000 0.932 714 K CB -0.732 31.507 32.500 -0.435 0.000 0.717 714 K HN 0.736 nan 8.250 nan 0.000 0.441 715 W N 2.420 123.648 121.300 -0.119 0.000 2.304 715 W HA -0.226 4.434 4.660 0.000 0.000 0.315 715 W C 1.863 178.337 176.519 -0.075 0.000 1.233 715 W CA 1.736 59.050 57.345 -0.050 0.000 1.261 715 W CB -0.415 29.068 29.460 0.038 0.000 1.150 715 W HN -0.002 nan 8.180 nan 0.000 0.494 716 I N -0.575 119.886 120.570 -0.182 0.000 2.264 716 I HA -0.359 3.811 4.170 0.000 0.000 0.248 716 I C 2.255 178.046 176.117 -0.543 0.000 1.111 716 I CA 1.995 62.992 61.300 -0.505 0.000 1.382 716 I CB -0.940 36.931 38.000 -0.215 0.000 1.060 716 I HN 0.099 nan 8.210 nan 0.000 0.418 717 H N 0.798 119.717 119.070 -0.251 0.000 2.333 717 H HA -0.078 4.478 4.556 0.000 0.000 0.302 717 H C 2.239 177.385 175.328 -0.304 0.000 1.075 717 H CA 1.085 56.999 56.048 -0.223 0.000 1.348 717 H CB 0.127 29.859 29.762 -0.050 0.000 1.393 717 H HN 0.172 nan 8.280 nan 0.000 0.509 718 K N 0.250 120.539 120.400 -0.185 0.000 2.113 718 K HA -0.155 4.165 4.320 0.000 0.000 0.208 718 K C 1.687 178.089 176.600 -0.330 0.000 1.047 718 K CA 1.300 57.458 56.287 -0.215 0.000 0.928 718 K CB 0.094 32.498 32.500 -0.160 0.000 0.716 718 K HN 0.277 nan 8.250 nan 0.000 0.446 719 I N 0.801 121.028 120.570 -0.573 0.000 2.480 719 I HA -0.127 4.044 4.170 0.000 0.000 0.251 719 I C 2.200 177.829 176.117 -0.814 0.000 1.124 719 I CA 1.076 61.971 61.300 -0.674 0.000 1.444 719 I CB -0.648 36.762 38.000 -0.983 0.000 1.098 719 I HN 0.130 nan 8.210 nan 0.000 0.428 720 I N 0.673 120.702 120.570 -0.901 0.000 2.567 720 I HA -0.190 3.980 4.170 0.000 0.000 0.257 720 I C 0.689 176.496 176.117 -0.517 0.000 1.184 720 I CA 1.063 61.746 61.300 -1.029 0.000 1.451 720 I CB 0.010 37.579 38.000 -0.718 0.000 1.089 720 I HN 0.062 nan 8.210 nan 0.000 0.441 721 L N 0.414 121.436 121.223 -0.336 0.000 2.581 721 L HA 0.393 4.733 4.340 0.000 0.000 0.241 721 L C -0.232 176.519 176.870 -0.199 0.000 1.265 721 L CA -0.091 54.623 54.840 -0.210 0.000 0.954 721 L CB 0.804 42.771 42.059 -0.154 0.000 1.269 721 L HN -0.082 nan 8.230 nan 0.000 0.475 722 T N -1.311 113.130 114.554 -0.189 0.000 2.893 722 T HA 0.380 4.730 4.350 0.000 0.000 0.337 722 T C -0.694 173.952 174.700 -0.090 0.000 1.587 722 T CA -0.445 61.560 62.100 -0.158 0.000 1.066 722 T CB 0.758 69.579 68.868 -0.078 0.000 1.414 722 T HN 0.090 nan 8.240 nan 0.000 0.488 723 Y N 2.288 122.609 120.300 0.036 0.000 2.379 723 Y HA 0.213 4.763 4.550 0.000 0.000 0.354 723 Y C 2.135 178.073 175.900 0.064 0.000 1.269 723 Y CA 0.356 58.485 58.100 0.049 0.000 1.532 723 Y CB 0.468 38.947 38.460 0.031 0.000 1.371 723 Y HN 0.726 nan 8.280 nan 0.000 0.666 724 K N 0.143 120.697 120.400 0.257 0.000 1.965 724 K HA -0.063 4.257 4.320 0.000 0.000 0.214 724 K C -0.573 176.096 176.600 0.116 0.000 1.046 724 K CA 1.490 57.865 56.287 0.147 0.000 0.944 724 K CB -0.281 32.281 32.500 0.103 0.000 0.726 724 K HN 0.468 nan 8.250 nan 0.000 0.441 725 V N 0.878 120.851 119.914 0.098 0.000 3.493 725 V HA -0.123 3.997 4.120 0.000 0.000 0.498 725 V C -2.531 173.590 176.094 0.046 0.000 0.682 725 V CA -0.256 62.084 62.300 0.066 0.000 2.046 725 V CB -0.961 30.910 31.823 0.081 0.000 2.479 725 V HN 0.479 nan 8.190 nan 0.000 0.507 726 P HA 0.086 nan 4.420 nan 0.000 0.256 726 P C 0.641 177.958 177.300 0.028 0.000 1.189 726 P CA 0.631 63.746 63.100 0.025 0.000 0.808 726 P CB 0.510 32.222 31.700 0.021 0.000 0.793 727 Q N 1.237 121.050 119.800 0.021 0.000 1.879 727 Q HA 0.101 4.441 4.340 0.000 0.000 0.214 727 Q C 0.703 176.723 176.000 0.033 0.000 0.973 727 Q CA 0.771 56.586 55.803 0.019 0.000 0.856 727 Q CB -0.097 28.629 28.738 -0.021 0.000 0.907 727 Q HN 0.452 nan 8.270 nan 0.000 0.436 728 S N 0.000 115.718 115.700 0.030 0.000 2.498 728 S HA 0.000 4.470 4.470 0.000 0.000 0.327 728 S CA 0.000 58.227 58.200 0.045 0.000 1.107 728 S CB 0.000 63.244 63.200 0.073 0.000 0.593 728 S HN 0.000 nan 8.310 nan 0.000 0.517