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 1v40_1_C DATA FIRST_RESID 402 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 402 P HA 0.000 nan 4.420 nan 0.000 0.216 402 P C 0.000 177.052 177.300 -0.414 0.000 1.155 402 P CA 0.000 62.915 63.100 -0.309 0.000 0.800 402 P CB 0.000 31.416 31.700 -0.473 0.000 0.726 403 N N 1.214 119.723 118.700 -0.318 0.000 2.434 403 N HA 0.326 5.067 4.740 0.002 0.000 0.272 403 N C -1.035 174.338 175.510 -0.228 0.000 1.040 403 N CA -0.217 52.712 53.050 -0.201 0.000 0.956 403 N CB 0.915 39.346 38.487 -0.093 0.000 1.108 403 N HN 0.344 nan 8.380 nan 0.000 0.481 404 Y N 1.217 121.538 120.300 0.035 0.000 2.393 404 Y HA 0.321 4.872 4.550 0.001 0.000 0.341 404 Y C 0.203 176.133 175.900 0.051 0.000 0.988 404 Y CA -0.828 57.308 58.100 0.059 0.000 1.078 404 Y CB 1.896 40.377 38.460 0.035 0.000 1.203 404 Y HN 0.251 nan 8.280 nan 0.000 0.453 405 K N 4.231 124.784 120.400 0.255 0.000 2.640 405 K HA 0.396 4.717 4.320 0.002 0.000 0.245 405 K C -2.118 174.615 176.600 0.223 0.000 0.962 405 K CA -0.801 55.597 56.287 0.185 0.000 0.896 405 K CB 1.146 33.699 32.500 0.088 0.000 1.147 405 K HN 0.650 nan 8.250 nan 0.000 0.445 406 L N 3.420 124.812 121.223 0.282 0.000 2.276 406 L HA 0.457 4.798 4.340 0.002 0.000 0.286 406 L C -0.999 176.032 176.870 0.267 0.000 1.061 406 L CA 0.540 55.541 54.840 0.268 0.000 0.807 406 L CB 1.678 43.927 42.059 0.317 0.000 1.177 406 L HN 0.552 nan 8.230 nan 0.000 0.429 407 T N 5.391 120.080 114.554 0.224 0.000 2.786 407 T HA 0.565 4.916 4.350 0.002 0.000 0.283 407 T C -1.466 173.326 174.700 0.154 0.000 0.992 407 T CA -0.117 62.116 62.100 0.222 0.000 0.954 407 T CB 0.671 69.684 68.868 0.241 0.000 0.934 407 T HN 0.555 nan 8.240 nan 0.000 0.440 408 Y N 1.798 122.015 120.300 -0.139 0.000 2.788 408 Y HA 0.540 5.092 4.550 0.003 0.000 0.335 408 Y C -1.462 174.227 175.900 -0.352 0.000 1.287 408 Y CA -2.098 55.818 58.100 -0.306 0.000 1.068 408 Y CB 0.840 39.229 38.460 -0.118 0.000 1.340 408 Y HN 0.601 nan 8.280 nan 0.000 0.449 409 F N 1.425 120.937 119.950 -0.729 0.000 2.426 409 F HA 0.154 4.682 4.527 0.001 0.000 0.309 409 F C 0.907 176.595 175.800 -0.187 0.000 1.246 409 F CA -0.137 57.564 58.000 -0.498 0.000 1.229 409 F CB 0.306 38.908 39.000 -0.664 0.000 1.255 409 F HN 0.469 nan 8.300 nan 0.000 0.558 410 N N 2.744 121.509 118.700 0.109 0.000 2.895 410 N HA 0.216 4.957 4.740 0.002 0.000 0.277 410 N C -1.346 174.224 175.510 0.100 0.000 1.185 410 N CA 0.019 53.125 53.050 0.092 0.000 1.106 410 N CB -0.490 38.026 38.487 0.048 0.000 1.422 410 N HN 0.550 nan 8.380 nan 0.000 0.521 411 M N -1.087 118.621 119.600 0.179 0.000 2.833 411 M HA 0.389 4.870 4.480 0.002 0.000 0.270 411 M C 0.103 176.569 176.300 0.278 0.000 1.209 411 M CA -0.973 54.432 55.300 0.175 0.000 0.826 411 M CB 1.582 34.251 32.600 0.114 0.000 1.657 411 M HN -0.170 nan 8.290 nan 0.000 0.492 412 R N 0.898 121.513 120.500 0.191 0.000 2.064 412 R HA 0.214 4.555 4.340 0.002 0.000 0.228 412 R C 1.359 177.743 176.300 0.140 0.000 1.144 412 R CA 1.817 58.018 56.100 0.169 0.000 0.932 412 R CB -0.831 29.528 30.300 0.098 0.000 0.833 412 R HN 1.036 nan 8.270 nan 0.000 0.429 413 G N 0.974 109.841 108.800 0.112 0.000 2.602 413 G HA2 -0.403 3.558 3.960 0.002 0.000 0.317 413 G HA3 -0.403 3.558 3.960 0.002 0.000 0.317 413 G C 0.465 175.300 174.900 -0.109 0.000 1.327 413 G CA 0.881 46.026 45.100 0.074 0.000 0.971 413 G HN 0.419 nan 8.290 nan 0.000 0.540 414 R N 0.738 121.116 120.500 -0.204 0.000 2.313 414 R HA 0.337 4.678 4.340 0.002 0.000 0.199 414 R C 2.611 178.641 176.300 -0.450 0.000 0.958 414 R CA 0.938 56.882 56.100 -0.261 0.000 1.047 414 R CB -0.128 30.092 30.300 -0.134 0.000 0.955 414 R HN 0.532 nan 8.270 nan 0.000 0.481 415 A N 0.364 122.711 122.820 -0.787 0.000 2.169 415 A HA -0.023 4.298 4.320 0.002 0.000 0.210 415 A C 1.773 179.221 177.584 -0.227 0.000 1.168 415 A CA 0.256 51.950 52.037 -0.571 0.000 0.813 415 A CB 0.151 18.701 19.000 -0.750 0.000 0.861 415 A HN 0.086 nan 8.150 nan 0.000 0.481 416 E N 0.351 120.468 120.200 -0.140 0.000 2.130 416 E HA -0.211 4.140 4.350 0.002 0.000 0.196 416 E C 1.557 178.077 176.600 -0.134 0.000 0.998 416 E CA 1.399 57.782 56.400 -0.028 0.000 0.806 416 E CB -0.366 29.311 29.700 -0.038 0.000 0.738 416 E HN 0.522 nan 8.360 nan 0.000 0.459 417 I N 0.066 120.560 120.570 -0.125 0.000 2.286 417 I HA -0.193 3.978 4.170 0.002 0.000 0.248 417 I C 1.910 177.961 176.117 -0.111 0.000 1.115 417 I CA 1.212 62.477 61.300 -0.059 0.000 1.392 417 I CB -0.152 37.936 38.000 0.147 0.000 1.065 417 I HN 0.192 nan 8.210 nan 0.000 0.418 418 I N 0.052 120.499 120.570 -0.205 0.000 2.252 418 I HA -0.255 3.916 4.170 0.002 0.000 0.245 418 I C 2.557 178.440 176.117 -0.391 0.000 1.102 418 I CA 1.102 62.177 61.300 -0.375 0.000 1.385 418 I CB -0.452 37.346 38.000 -0.338 0.000 1.064 418 I HN 0.144 nan 8.210 nan 0.000 0.414 419 R N -0.382 119.988 120.500 -0.217 0.000 2.096 419 R HA -0.180 4.161 4.340 0.002 0.000 0.235 419 R C 2.329 178.406 176.300 -0.372 0.000 1.127 419 R CA 1.383 57.303 56.100 -0.299 0.000 0.968 419 R CB -0.447 29.714 30.300 -0.232 0.000 0.861 419 R HN 0.283 nan 8.270 nan 0.000 0.440 420 Y N 1.067 121.126 120.300 -0.402 0.000 2.181 420 Y HA -0.133 4.418 4.550 0.001 0.000 0.288 420 Y C 2.178 177.924 175.900 -0.258 0.000 1.146 420 Y CA 0.678 58.542 58.100 -0.392 0.000 1.164 420 Y CB -0.377 37.844 38.460 -0.398 0.000 0.982 420 Y HN -0.021 nan 8.280 nan 0.000 0.515 421 I N -1.548 119.006 120.570 -0.025 0.000 2.179 421 I HA -0.347 3.824 4.170 0.002 0.000 0.242 421 I C 2.107 178.149 176.117 -0.125 0.000 1.088 421 I CA 1.465 62.733 61.300 -0.054 0.000 1.357 421 I CB -0.623 37.183 38.000 -0.323 0.000 1.051 421 I HN 0.078 nan 8.210 nan 0.000 0.409 422 F N 0.873 120.657 119.950 -0.275 0.000 2.126 422 F HA -0.282 4.246 4.527 0.002 0.000 0.299 422 F C 2.676 178.396 175.800 -0.134 0.000 1.096 422 F CA 1.096 58.915 58.000 -0.301 0.000 1.255 422 F CB -0.415 38.213 39.000 -0.621 0.000 0.997 422 F HN 0.043 nan 8.300 nan 0.000 0.479 423 A N -0.535 122.296 122.820 0.018 0.000 1.858 423 A HA -0.292 4.029 4.320 0.002 0.000 0.216 423 A C 1.949 179.573 177.584 0.066 0.000 1.190 423 A CA 1.720 53.758 52.037 0.000 0.000 0.617 423 A CB -1.496 17.416 19.000 -0.147 0.000 0.827 423 A HN 0.528 nan 8.150 nan 0.000 0.443 424 Y N 0.474 120.762 120.300 -0.019 0.000 2.181 424 Y HA -0.111 4.440 4.550 0.001 0.000 0.288 424 Y C 1.753 177.689 175.900 0.060 0.000 1.146 424 Y CA 1.903 60.041 58.100 0.064 0.000 1.164 424 Y CB -0.157 38.443 38.460 0.232 0.000 0.982 424 Y HN 0.201 nan 8.280 nan 0.000 0.515 425 L N 0.186 121.499 121.223 0.150 0.000 2.599 425 L HA -0.008 4.333 4.340 0.002 0.000 0.230 425 L C 0.409 177.292 176.870 0.021 0.000 1.141 425 L CA 0.899 55.773 54.840 0.057 0.000 0.877 425 L CB -0.451 41.661 42.059 0.088 0.000 1.009 425 L HN 0.184 nan 8.230 nan 0.000 0.447 426 D N 1.232 121.650 120.400 0.030 0.000 2.699 426 D HA -0.215 4.426 4.640 0.002 0.000 0.239 426 D C -0.387 175.961 176.300 0.080 0.000 1.136 426 D CA 0.598 54.620 54.000 0.038 0.000 0.668 426 D CB -1.032 39.766 40.800 -0.003 0.000 1.060 426 D HN 0.249 nan 8.370 nan 0.000 0.429 427 I N 1.270 121.922 120.570 0.138 0.000 2.404 427 I HA 0.192 4.363 4.170 0.002 0.000 0.293 427 I C 0.751 176.952 176.117 0.139 0.000 0.992 427 I CA -0.997 60.407 61.300 0.174 0.000 1.149 427 I CB 1.557 39.727 38.000 0.285 0.000 1.315 427 I HN -0.096 nan 8.210 nan 0.000 0.446 428 Q N 5.877 125.741 119.800 0.106 0.000 2.340 428 Q HA 0.373 4.714 4.340 0.002 0.000 0.249 428 Q C -1.068 174.956 176.000 0.041 0.000 0.957 428 Q CA -0.008 55.824 55.803 0.049 0.000 0.882 428 Q CB 1.612 30.366 28.738 0.027 0.000 1.235 428 Q HN 0.627 nan 8.270 nan 0.000 0.439 429 Y N -2.838 117.291 120.300 -0.285 0.000 2.662 429 Y HA 0.351 4.902 4.550 0.002 0.000 0.334 429 Y C -1.083 174.698 175.900 -0.199 0.000 1.185 429 Y CA -1.171 56.721 58.100 -0.348 0.000 1.074 429 Y CB 1.136 38.981 38.460 -1.025 0.000 1.330 429 Y HN 0.529 nan 8.280 nan 0.000 0.458 430 E N 1.941 122.078 120.200 -0.104 0.000 2.105 430 E HA 0.101 4.452 4.350 0.002 0.000 0.285 430 E C -1.242 175.322 176.600 -0.059 0.000 1.055 430 E CA -0.486 55.840 56.400 -0.123 0.000 0.843 430 E CB 0.557 30.256 29.700 -0.002 0.000 1.067 430 E HN 0.624 nan 8.360 nan 0.000 0.398 431 D N 3.829 124.088 120.400 -0.235 0.000 2.517 431 D HA 0.023 4.664 4.640 0.002 0.000 0.220 431 D C -0.959 175.426 176.300 0.142 0.000 1.158 431 D CA -0.337 53.671 54.000 0.014 0.000 0.992 431 D CB -0.174 40.583 40.800 -0.073 0.000 1.058 431 D HN 0.419 nan 8.370 nan 0.000 0.516 432 H N 2.965 122.090 119.070 0.093 0.000 2.864 432 H HA 0.314 4.871 4.556 0.001 0.000 0.281 432 H C -0.364 175.021 175.328 0.095 0.000 1.093 432 H CA -0.205 55.890 56.048 0.078 0.000 1.453 432 H CB 0.127 29.933 29.762 0.073 0.000 1.462 432 H HN 0.138 nan 8.280 nan 0.000 0.480 433 R N 6.165 126.537 120.500 -0.213 0.000 2.265 433 R HA 0.303 4.644 4.340 0.002 0.000 0.328 433 R C -0.091 176.028 176.300 -0.301 0.000 0.969 433 R CA -0.758 55.241 56.100 -0.167 0.000 0.832 433 R CB 1.024 31.320 30.300 -0.006 0.000 1.139 433 R HN 0.672 nan 8.270 nan 0.000 0.457 434 I N -1.308 119.094 120.570 -0.280 0.000 2.566 434 I HA 0.426 4.597 4.170 0.002 0.000 0.303 434 I C 0.018 176.160 176.117 0.041 0.000 0.983 434 I CA -0.874 60.332 61.300 -0.157 0.000 1.235 434 I CB 1.374 39.311 38.000 -0.106 0.000 1.386 434 I HN 0.278 nan 8.210 nan 0.000 0.494 435 E N 3.475 123.721 120.200 0.076 0.000 2.318 435 E HA 0.131 4.482 4.350 0.002 0.000 0.265 435 E C 0.654 177.369 176.600 0.192 0.000 1.069 435 E CA -0.502 55.962 56.400 0.106 0.000 0.893 435 E CB 1.006 30.747 29.700 0.067 0.000 1.076 435 E HN 0.632 nan 8.360 nan 0.000 0.414 436 Q N 0.989 120.871 119.800 0.137 0.000 2.077 436 Q HA -0.197 4.144 4.340 0.002 0.000 0.206 436 Q C 1.790 177.931 176.000 0.235 0.000 0.989 436 Q CA 1.920 57.822 55.803 0.166 0.000 0.853 436 Q CB -0.435 28.301 28.738 -0.003 0.000 0.907 436 Q HN 0.625 nan 8.270 nan 0.000 0.418 437 A N 1.186 124.094 122.820 0.146 0.000 2.024 437 A HA -0.178 4.143 4.320 0.002 0.000 0.220 437 A C 1.358 179.033 177.584 0.153 0.000 1.164 437 A CA 1.719 53.833 52.037 0.127 0.000 0.643 437 A CB -0.230 18.818 19.000 0.080 0.000 0.806 437 A HN 0.200 nan 8.150 nan 0.000 0.451 438 D N -2.173 118.341 120.400 0.190 0.000 2.339 438 D HA -0.012 4.629 4.640 0.002 0.000 0.217 438 D C 1.283 177.756 176.300 0.289 0.000 1.050 438 D CA -0.187 53.927 54.000 0.190 0.000 0.856 438 D CB -0.282 40.613 40.800 0.159 0.000 0.922 438 D HN 0.782 nan 8.370 nan 0.000 0.518 439 W N 1.682 123.047 121.300 0.109 0.000 2.408 439 W HA -0.080 4.580 4.660 0.001 0.000 0.311 439 W C -1.224 175.342 176.519 0.078 0.000 1.190 439 W CA 0.304 57.718 57.345 0.116 0.000 1.321 439 W CB -0.691 28.930 29.460 0.267 0.000 1.143 439 W HN -0.018 nan 8.180 nan 0.000 0.501 440 P HA -0.258 nan 4.420 nan 0.000 0.214 440 P C 0.918 178.071 177.300 -0.245 0.000 1.169 440 P CA 2.630 65.565 63.100 -0.276 0.000 0.908 440 P CB -0.394 31.248 31.700 -0.096 0.000 0.791 441 E N -1.346 118.795 120.200 -0.098 0.000 2.333 441 E HA -0.115 4.236 4.350 0.002 0.000 0.198 441 E C 1.883 178.440 176.600 -0.073 0.000 1.007 441 E CA 0.631 56.989 56.400 -0.070 0.000 0.845 441 E CB -0.407 29.286 29.700 -0.012 0.000 0.766 441 E HN 0.297 nan 8.360 nan 0.000 0.507 442 I N 0.400 120.929 120.570 -0.068 0.000 2.494 442 I HA -0.153 4.018 4.170 0.002 0.000 0.250 442 I C 2.405 178.418 176.117 -0.173 0.000 1.112 442 I CA 0.511 61.808 61.300 -0.006 0.000 1.438 442 I CB -0.071 38.062 38.000 0.222 0.000 1.111 442 I HN -0.025 nan 8.210 nan 0.000 0.431 443 K N 1.213 121.253 120.400 -0.601 0.000 2.063 443 K HA -0.174 4.147 4.320 0.002 0.000 0.208 443 K C 2.050 178.435 176.600 -0.358 0.000 1.048 443 K CA 1.764 57.561 56.287 -0.817 0.000 0.928 443 K CB 0.004 31.664 32.500 -1.399 0.000 0.713 443 K HN 0.120 nan 8.250 nan 0.000 0.442 444 S N -0.038 115.494 115.700 -0.280 0.000 2.500 444 S HA -0.091 4.380 4.470 0.002 0.000 0.239 444 S C 1.525 176.052 174.600 -0.123 0.000 0.989 444 S CA 1.533 59.629 58.200 -0.172 0.000 0.951 444 S CB -0.139 62.978 63.200 -0.138 0.000 0.759 444 S HN 0.647 nan 8.310 nan 0.000 0.523 445 T N -1.059 113.431 114.554 -0.106 0.000 3.054 445 T HA 0.391 4.742 4.350 0.002 0.000 0.255 445 T C 0.364 175.031 174.700 -0.055 0.000 1.035 445 T CA -0.280 61.780 62.100 -0.066 0.000 0.941 445 T CB -0.173 68.674 68.868 -0.035 0.000 1.026 445 T HN 0.119 nan 8.240 nan 0.000 0.533 446 L N 2.347 123.535 121.223 -0.058 0.000 2.399 446 L HA 0.384 4.725 4.340 0.002 0.000 0.265 446 L C -0.607 176.196 176.870 -0.112 0.000 1.089 446 L CA -2.345 52.478 54.840 -0.028 0.000 0.802 446 L CB 0.911 43.008 42.059 0.063 0.000 1.180 446 L HN -0.066 nan 8.230 nan 0.000 0.454 447 P HA -0.176 nan 4.420 nan 0.000 0.214 447 P C 0.613 177.490 177.300 -0.706 0.000 1.163 447 P CA 1.829 64.686 63.100 -0.405 0.000 0.883 447 P CB 0.161 31.690 31.700 -0.286 0.000 0.788 448 F N -1.534 118.326 119.950 -0.149 0.000 2.814 448 F HA 0.482 5.010 4.527 0.002 0.000 0.326 448 F C 1.384 177.194 175.800 0.016 0.000 1.159 448 F CA -0.104 57.856 58.000 -0.067 0.000 1.234 448 F CB -0.101 38.853 39.000 -0.077 0.000 1.016 448 F HN 0.012 nan 8.300 nan 0.000 0.510 449 G N 1.215 110.078 108.800 0.105 0.000 2.321 449 G HA2 -0.279 3.682 3.960 0.002 0.000 0.287 449 G HA3 -0.279 3.682 3.960 0.002 0.000 0.287 449 G C 0.104 175.210 174.900 0.344 0.000 1.018 449 G CA 0.323 45.497 45.100 0.123 0.000 0.855 449 G HN 0.195 nan 8.290 nan 0.000 0.507 450 K N -0.413 120.219 120.400 0.385 0.000 2.443 450 K HA 0.757 5.078 4.320 0.002 0.000 0.251 450 K C 0.426 177.227 176.600 0.335 0.000 0.972 450 K CA -0.848 55.689 56.287 0.416 0.000 0.833 450 K CB 2.335 35.016 32.500 0.300 0.000 1.317 450 K HN 0.475 nan 8.250 nan 0.000 0.441 451 I N -1.502 119.171 120.570 0.172 0.000 3.002 451 I HA 0.587 4.758 4.170 0.002 0.000 0.310 451 I C -2.395 173.840 176.117 0.197 0.000 1.087 451 I CA -2.585 58.775 61.300 0.099 0.000 1.017 451 I CB 2.009 39.883 38.000 -0.210 0.000 1.226 451 I HN 0.292 nan 8.210 nan 0.000 0.443 452 P HA 0.384 nan 4.420 nan 0.000 0.274 452 P C -0.943 176.423 177.300 0.110 0.000 1.237 452 P CA -0.063 63.105 63.100 0.114 0.000 0.793 452 P CB 1.407 33.044 31.700 -0.104 0.000 0.977 453 I N -1.600 119.044 120.570 0.123 0.000 2.828 453 I HA 0.649 4.820 4.170 0.002 0.000 0.302 453 I C -1.426 174.765 176.117 0.123 0.000 1.101 453 I CA -1.547 59.836 61.300 0.138 0.000 1.031 453 I CB 2.278 40.376 38.000 0.163 0.000 1.231 453 I HN 0.098 nan 8.210 nan 0.000 0.427 454 L N 3.607 124.896 121.223 0.111 0.000 2.372 454 L HA 0.529 4.870 4.340 0.002 0.000 0.274 454 L C -0.804 176.150 176.870 0.139 0.000 0.988 454 L CA 0.094 55.018 54.840 0.141 0.000 0.833 454 L CB 1.779 43.913 42.059 0.125 0.000 1.236 454 L HN 0.673 nan 8.230 nan 0.000 0.410 455 E N 4.272 124.564 120.200 0.154 0.000 2.200 455 E HA 0.498 4.849 4.350 0.002 0.000 0.283 455 E C -1.152 175.531 176.600 0.137 0.000 1.015 455 E CA -0.591 55.876 56.400 0.112 0.000 0.819 455 E CB 1.977 31.725 29.700 0.079 0.000 1.081 455 E HN 0.400 nan 8.360 nan 0.000 0.397 456 V N 3.697 123.660 119.914 0.081 0.000 2.376 456 V HA 0.076 4.197 4.120 0.002 0.000 0.287 456 V C -0.462 175.609 176.094 -0.038 0.000 1.015 456 V CA -0.862 61.454 62.300 0.027 0.000 0.834 456 V CB 1.311 33.182 31.823 0.081 0.000 1.001 456 V HN 0.740 nan 8.190 nan 0.000 0.428 457 D N 4.524 124.874 120.400 -0.082 0.000 2.686 457 D HA -0.190 4.451 4.640 0.002 0.000 0.235 457 D C 1.380 177.660 176.300 -0.032 0.000 1.160 457 D CA 1.942 55.903 54.000 -0.065 0.000 0.645 457 D CB -1.021 39.736 40.800 -0.070 0.000 1.039 457 D HN 1.401 nan 8.370 nan 0.000 0.423 458 G N -1.662 107.126 108.800 -0.019 0.000 2.199 458 G HA2 -0.312 3.649 3.960 0.002 0.000 0.254 458 G HA3 -0.312 3.649 3.960 0.002 0.000 0.254 458 G C 0.303 175.202 174.900 -0.002 0.000 0.982 458 G CA 0.387 45.482 45.100 -0.009 0.000 0.632 458 G HN 0.505 nan 8.290 nan 0.000 0.529 459 L N 1.383 122.606 121.223 -0.001 0.000 2.329 459 L HA 0.581 4.922 4.340 0.002 0.000 0.279 459 L C 0.180 177.060 176.870 0.016 0.000 1.014 459 L CA -0.800 54.042 54.840 0.003 0.000 0.814 459 L CB 2.000 44.054 42.059 -0.009 0.000 1.257 459 L HN 0.045 nan 8.230 nan 0.000 0.424 460 T N 4.213 118.786 114.554 0.032 0.000 2.806 460 T HA 0.574 4.925 4.350 0.002 0.000 0.290 460 T C -0.075 174.671 174.700 0.076 0.000 0.966 460 T CA -0.311 61.825 62.100 0.060 0.000 1.060 460 T CB 0.830 69.740 68.868 0.071 0.000 0.927 460 T HN 0.268 nan 8.240 nan 0.000 0.485 461 L N 4.680 125.945 121.223 0.070 0.000 2.342 461 L HA 0.640 4.981 4.340 0.002 0.000 0.271 461 L C 0.312 177.264 176.870 0.137 0.000 1.008 461 L CA -1.160 53.707 54.840 0.045 0.000 0.818 461 L CB 1.468 43.466 42.059 -0.101 0.000 1.296 461 L HN 0.765 nan 8.230 nan 0.000 0.427 462 H N 1.407 120.482 119.070 0.009 0.000 2.908 462 H HA 0.506 5.063 4.556 0.002 0.000 0.350 462 H C -1.363 173.958 175.328 -0.012 0.000 1.217 462 H CA -0.886 55.181 56.048 0.033 0.000 1.168 462 H CB 1.781 31.607 29.762 0.106 0.000 1.891 462 H HN 0.508 nan 8.280 nan 0.000 0.566 463 Q N 0.599 120.393 119.800 -0.009 0.000 2.584 463 Q HA -0.143 4.198 4.340 0.002 0.000 0.235 463 Q C 1.212 177.153 176.000 -0.099 0.000 1.360 463 Q CA 0.796 56.548 55.803 -0.086 0.000 0.626 463 Q CB -0.955 27.643 28.738 -0.233 0.000 0.753 463 Q HN 1.052 nan 8.270 nan 0.000 0.316 464 S N 1.933 117.592 115.700 -0.069 0.000 2.372 464 S HA -0.217 4.254 4.470 0.002 0.000 0.227 464 S C 1.688 176.204 174.600 -0.141 0.000 1.044 464 S CA 1.798 59.931 58.200 -0.111 0.000 1.050 464 S CB -0.163 62.976 63.200 -0.101 0.000 0.901 464 S HN 0.632 nan 8.310 nan 0.000 0.447 465 L N 1.238 122.400 121.223 -0.102 0.000 2.156 465 L HA 0.071 4.412 4.340 0.002 0.000 0.208 465 L C 3.203 180.006 176.870 -0.112 0.000 1.095 465 L CA 0.942 55.738 54.840 -0.072 0.000 0.770 465 L CB -0.948 41.109 42.059 -0.003 0.000 0.914 465 L HN 0.494 nan 8.230 nan 0.000 0.439 466 A N 0.652 123.396 122.820 -0.126 0.000 1.898 466 A HA -0.143 4.178 4.320 0.002 0.000 0.216 466 A C 2.208 179.694 177.584 -0.163 0.000 1.181 466 A CA 1.336 53.290 52.037 -0.139 0.000 0.620 466 A CB -0.501 18.386 19.000 -0.187 0.000 0.819 466 A HN 0.327 nan 8.150 nan 0.000 0.442 467 I N -0.335 120.123 120.570 -0.187 0.000 2.202 467 I HA -0.235 3.936 4.170 0.002 0.000 0.242 467 I C 2.993 178.940 176.117 -0.283 0.000 1.091 467 I CA 0.962 62.155 61.300 -0.178 0.000 1.368 467 I CB -0.428 37.471 38.000 -0.169 0.000 1.058 467 I HN 0.343 nan 8.210 nan 0.000 0.410 468 A N 0.950 123.510 122.820 -0.433 0.000 1.883 468 A HA -0.277 4.044 4.320 0.002 0.000 0.217 468 A C 2.448 179.424 177.584 -1.013 0.000 1.186 468 A CA 2.041 53.628 52.037 -0.750 0.000 0.624 468 A CB -0.729 17.764 19.000 -0.845 0.000 0.822 468 A HN 0.362 nan 8.150 nan 0.000 0.444 469 R N -1.999 117.997 120.500 -0.841 0.000 2.081 469 R HA -0.201 4.140 4.340 0.002 0.000 0.235 469 R C 2.103 178.189 176.300 -0.357 0.000 1.131 469 R CA 1.940 57.683 56.100 -0.596 0.000 0.960 469 R CB -0.531 29.674 30.300 -0.157 0.000 0.856 469 R HN 0.641 nan 8.270 nan 0.000 0.436 470 Y N 1.053 121.147 120.300 -0.344 0.000 2.165 470 Y HA -0.182 4.369 4.550 0.002 0.000 0.286 470 Y C 1.726 177.469 175.900 -0.261 0.000 1.155 470 Y CA 1.715 59.673 58.100 -0.236 0.000 1.164 470 Y CB -0.240 38.113 38.460 -0.177 0.000 0.978 470 Y HN 0.050 nan 8.280 nan 0.000 0.513 471 L N -0.181 120.774 121.223 -0.446 0.000 2.201 471 L HA -0.143 4.198 4.340 0.002 0.000 0.212 471 L C 2.320 178.892 176.870 -0.496 0.000 1.105 471 L CA 1.703 56.209 54.840 -0.556 0.000 0.775 471 L CB -0.788 40.884 42.059 -0.646 0.000 0.913 471 L HN 0.422 nan 8.230 nan 0.000 0.440 472 T N -4.270 109.976 114.554 -0.514 0.000 3.065 472 T HA 0.024 4.375 4.350 0.002 0.000 0.252 472 T C 0.889 175.427 174.700 -0.270 0.000 1.099 472 T CA -0.277 61.582 62.100 -0.401 0.000 1.063 472 T CB -0.073 68.469 68.868 -0.543 0.000 0.948 472 T HN 0.065 nan 8.240 nan 0.000 0.506 473 K N 2.634 122.862 120.400 -0.287 0.000 2.511 473 K HA 0.040 4.361 4.320 0.002 0.000 0.280 473 K C 0.019 176.524 176.600 -0.159 0.000 1.008 473 K CA 0.194 56.365 56.287 -0.194 0.000 1.050 473 K CB 0.084 32.463 32.500 -0.202 0.000 0.889 473 K HN 0.244 nan 8.250 nan 0.000 0.484 474 N N 0.558 119.198 118.700 -0.099 0.000 2.776 474 N HA -0.155 4.586 4.740 0.002 0.000 0.250 474 N C -0.398 175.075 175.510 -0.063 0.000 1.112 474 N CA 1.641 54.648 53.050 -0.072 0.000 0.733 474 N CB -1.466 36.978 38.487 -0.072 0.000 1.097 474 N HN 0.857 nan 8.380 nan 0.000 0.558 475 T N -3.874 110.640 114.554 -0.066 0.000 2.887 475 T HA 0.511 4.862 4.350 0.002 0.000 0.292 475 T C 0.697 175.380 174.700 -0.028 0.000 1.087 475 T CA -0.268 61.809 62.100 -0.038 0.000 1.009 475 T CB 1.788 70.630 68.868 -0.043 0.000 1.203 475 T HN -0.042 nan 8.240 nan 0.000 0.518 476 D N 0.240 120.641 120.400 0.002 0.000 2.378 476 D HA 0.034 4.675 4.640 0.002 0.000 0.227 476 D C 1.480 177.723 176.300 -0.095 0.000 1.012 476 D CA 0.310 54.296 54.000 -0.024 0.000 0.905 476 D CB -0.406 40.401 40.800 0.011 0.000 0.895 476 D HN 0.487 nan 8.370 nan 0.000 0.532 477 L N -0.289 120.864 121.223 -0.116 0.000 2.446 477 L HA 0.260 4.601 4.340 0.002 0.000 0.219 477 L C 2.349 179.217 176.870 -0.003 0.000 1.116 477 L CA 0.473 55.193 54.840 -0.202 0.000 0.844 477 L CB -0.098 41.788 42.059 -0.288 0.000 0.970 477 L HN 0.109 nan 8.230 nan 0.000 0.457 478 A N 0.185 123.011 122.820 0.011 0.000 1.968 478 A HA 0.318 4.639 4.320 0.002 0.000 0.217 478 A C 1.187 178.812 177.584 0.069 0.000 1.169 478 A CA 1.192 53.289 52.037 0.100 0.000 0.638 478 A CB -0.273 18.736 19.000 0.014 0.000 0.812 478 A HN 0.420 nan 8.150 nan 0.000 0.446 479 G N -1.993 106.805 108.800 -0.004 0.000 2.435 479 G HA2 0.022 3.983 3.960 0.002 0.000 0.603 479 G HA3 0.022 3.983 3.960 0.002 0.000 0.603 479 G C -0.256 174.634 174.900 -0.016 0.000 1.496 479 G CA -0.115 44.975 45.100 -0.016 0.000 0.896 479 G HN 0.195 nan 8.290 nan 0.000 0.657 480 N N -0.842 117.848 118.700 -0.016 0.000 2.446 480 N HA 0.165 4.906 4.740 0.002 0.000 0.179 480 N C 1.075 176.583 175.510 -0.002 0.000 1.054 480 N CA 1.095 54.139 53.050 -0.011 0.000 0.905 480 N CB 0.407 38.887 38.487 -0.011 0.000 0.973 480 N HN 0.894 nan 8.380 nan 0.000 0.448 481 T N -3.313 111.243 114.554 0.004 0.000 2.864 481 T HA 0.260 4.611 4.350 0.002 0.000 0.299 481 T C 0.410 175.108 174.700 -0.002 0.000 1.166 481 T CA -0.845 61.257 62.100 0.004 0.000 1.007 481 T CB 2.078 70.954 68.868 0.012 0.000 1.219 481 T HN -0.129 nan 8.240 nan 0.000 0.506 482 E N 0.182 120.376 120.200 -0.010 0.000 2.118 482 E HA -0.124 4.227 4.350 0.002 0.000 0.195 482 E C 1.805 178.380 176.600 -0.043 0.000 0.992 482 E CA 1.238 57.625 56.400 -0.022 0.000 0.804 482 E CB -0.176 29.511 29.700 -0.022 0.000 0.741 482 E HN 0.580 nan 8.360 nan 0.000 0.458 483 M N 0.395 119.970 119.600 -0.042 0.000 2.254 483 M HA -0.129 4.352 4.480 0.002 0.000 0.265 483 M C 1.843 178.086 176.300 -0.095 0.000 1.066 483 M CA 1.212 56.454 55.300 -0.097 0.000 1.123 483 M CB 0.107 32.680 32.600 -0.045 0.000 1.388 483 M HN 0.054 nan 8.290 nan 0.000 0.425 484 E N -0.299 119.923 120.200 0.037 0.000 2.152 484 E HA -0.188 4.163 4.350 0.002 0.000 0.192 484 E C 1.876 178.501 176.600 0.041 0.000 0.983 484 E CA 0.802 57.273 56.400 0.119 0.000 0.818 484 E CB -0.066 29.687 29.700 0.088 0.000 0.758 484 E HN 0.614 nan 8.360 nan 0.000 0.467 485 Q N 0.060 119.857 119.800 -0.005 0.000 2.167 485 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 485 Q C 2.321 178.298 176.000 -0.039 0.000 0.970 485 Q CA 1.001 56.799 55.803 -0.007 0.000 0.855 485 Q CB -0.179 28.561 28.738 0.002 0.000 0.911 485 Q HN 0.293 nan 8.270 nan 0.000 0.438 486 C N 0.163 119.405 119.300 -0.098 0.000 2.466 486 C HA -0.117 4.344 4.460 0.002 0.000 0.278 486 C C 2.445 177.345 174.990 -0.150 0.000 1.288 486 C CA 0.521 59.448 59.018 -0.151 0.000 1.722 486 C CB -0.810 26.787 27.740 -0.239 0.000 2.017 486 C HN 0.531 nan 8.230 nan 0.000 0.488 487 H N -0.028 119.026 119.070 -0.028 0.000 2.387 487 H HA -0.053 4.504 4.556 0.002 0.000 0.299 487 H C 2.366 177.636 175.328 -0.097 0.000 1.090 487 H CA 1.916 57.951 56.048 -0.022 0.000 1.332 487 H CB -0.645 29.153 29.762 0.060 0.000 1.386 487 H HN 0.402 nan 8.280 nan 0.000 0.516 488 V N 1.330 121.230 119.914 -0.022 0.000 2.261 488 V HA -0.228 3.893 4.120 0.002 0.000 0.246 488 V C 2.071 177.966 176.094 -0.331 0.000 1.047 488 V CA 2.050 64.217 62.300 -0.222 0.000 1.015 488 V CB -0.329 31.331 31.823 -0.272 0.000 0.642 488 V HN 0.326 nan 8.190 nan 0.000 0.446 489 D N 0.235 120.511 120.400 -0.208 0.000 2.144 489 D HA -0.127 4.514 4.640 0.002 0.000 0.199 489 D C 2.200 178.406 176.300 -0.156 0.000 0.984 489 D CA 1.638 55.534 54.000 -0.174 0.000 0.834 489 D CB -0.359 40.408 40.800 -0.056 0.000 0.955 489 D HN 0.442 nan 8.370 nan 0.000 0.465 490 A N 1.009 123.760 122.820 -0.114 0.000 1.877 490 A HA -0.150 4.171 4.320 0.002 0.000 0.216 490 A C 2.175 179.681 177.584 -0.130 0.000 1.186 490 A CA 0.898 52.881 52.037 -0.091 0.000 0.620 490 A CB -0.501 18.474 19.000 -0.040 0.000 0.822 490 A HN 0.113 nan 8.150 nan 0.000 0.443 491 I N -0.055 120.408 120.570 -0.179 0.000 2.226 491 I HA -0.167 4.004 4.170 0.002 0.000 0.245 491 I C 2.543 178.589 176.117 -0.118 0.000 1.100 491 I CA 1.085 62.260 61.300 -0.208 0.000 1.374 491 I CB -1.345 36.514 38.000 -0.235 0.000 1.057 491 I HN 0.126 nan 8.210 nan 0.000 0.413 492 V N 1.118 120.911 119.914 -0.202 0.000 2.287 492 V HA -0.282 3.839 4.120 0.002 0.000 0.248 492 V C 2.170 178.245 176.094 -0.031 0.000 1.053 492 V CA 2.015 64.199 62.300 -0.193 0.000 1.027 492 V CB -0.619 30.826 31.823 -0.631 0.000 0.646 492 V HN 0.310 nan 8.190 nan 0.000 0.447 493 D N -0.535 119.830 120.400 -0.058 0.000 2.178 493 D HA -0.108 4.532 4.640 0.002 0.000 0.202 493 D C 2.298 178.634 176.300 0.061 0.000 0.974 493 D CA 1.497 55.504 54.000 0.012 0.000 0.841 493 D CB -0.320 40.474 40.800 -0.010 0.000 0.953 493 D HN 0.372 nan 8.370 nan 0.000 0.478 494 T N 0.767 115.336 114.554 0.025 0.000 2.708 494 T HA -0.082 4.269 4.350 0.002 0.000 0.266 494 T C 2.147 176.922 174.700 0.125 0.000 1.037 494 T CA 0.653 62.774 62.100 0.036 0.000 1.146 494 T CB -0.210 68.626 68.868 -0.053 0.000 0.865 494 T HN 0.131 nan 8.240 nan 0.000 0.435 495 L N 0.558 121.883 121.223 0.170 0.000 2.056 495 L HA -0.075 4.266 4.340 0.002 0.000 0.207 495 L C 2.537 179.600 176.870 0.322 0.000 1.078 495 L CA 1.300 56.297 54.840 0.262 0.000 0.749 495 L CB -0.482 41.748 42.059 0.286 0.000 0.901 495 L HN 0.201 nan 8.230 nan 0.000 0.433 496 D N -0.036 120.580 120.400 0.361 0.000 2.144 496 D HA -0.199 4.442 4.640 0.002 0.000 0.199 496 D C 1.724 178.172 176.300 0.247 0.000 0.984 496 D CA 1.038 55.238 54.000 0.334 0.000 0.834 496 D CB 0.098 41.069 40.800 0.285 0.000 0.955 496 D HN 0.171 nan 8.370 nan 0.000 0.465 497 D N -0.760 119.767 120.400 0.212 0.000 2.123 497 D HA -0.173 4.468 4.640 0.002 0.000 0.196 497 D C 1.686 178.127 176.300 0.235 0.000 0.992 497 D CA 0.604 54.713 54.000 0.182 0.000 0.833 497 D CB -0.397 40.490 40.800 0.144 0.000 0.954 497 D HN 0.265 nan 8.370 nan 0.000 0.455 498 F N 0.918 120.953 119.950 0.140 0.000 2.163 498 F HA -0.109 4.419 4.527 0.002 0.000 0.297 498 F C 2.164 178.149 175.800 0.309 0.000 1.094 498 F CA 0.927 59.029 58.000 0.170 0.000 1.290 498 F CB -0.161 38.944 39.000 0.174 0.000 1.017 498 F HN -0.190 nan 8.300 nan 0.000 0.483 499 M N -0.365 119.405 119.600 0.282 0.000 2.149 499 M HA -0.171 4.310 4.480 0.002 0.000 0.261 499 M C 2.178 178.740 176.300 0.438 0.000 1.064 499 M CA 1.282 56.764 55.300 0.304 0.000 1.102 499 M CB -1.758 30.985 32.600 0.239 0.000 1.369 499 M HN 0.054 nan 8.290 nan 0.000 0.408 500 S N -0.376 115.496 115.700 0.286 0.000 2.555 500 S HA -0.078 4.393 4.470 0.002 0.000 0.230 500 S C 1.991 176.660 174.600 0.116 0.000 0.978 500 S CA 0.433 58.788 58.200 0.258 0.000 0.934 500 S CB -0.431 62.875 63.200 0.177 0.000 0.766 500 S HN 0.499 nan 8.310 nan 0.000 0.533 501 C N 0.801 120.069 119.300 -0.053 0.000 2.464 501 C HA 0.203 4.664 4.460 0.002 0.000 0.278 501 C C 0.776 175.437 174.990 -0.548 0.000 1.375 501 C CA -0.498 58.327 59.018 -0.321 0.000 1.761 501 C CB -1.241 26.173 27.740 -0.544 0.000 1.944 501 C HN 0.411 nan 8.230 nan 0.000 0.509 502 F N 2.617 122.181 119.950 -0.643 0.000 2.484 502 F HA 0.241 4.769 4.527 0.001 0.000 0.360 502 F C -1.426 173.896 175.800 -0.798 0.000 1.101 502 F CA -2.288 55.060 58.000 -1.086 0.000 1.251 502 F CB -0.060 37.698 39.000 -2.070 0.000 1.132 502 F HN 0.044 nan 8.300 nan 0.000 0.570 503 P HA -0.006 nan 4.420 nan 0.000 0.226 503 P C 0.200 177.553 177.300 0.089 0.000 1.783 503 P CA 0.023 63.096 63.100 -0.046 0.000 0.980 503 P CB -0.448 31.253 31.700 0.002 0.000 1.967 504 W N 1.814 123.251 121.300 0.229 0.000 2.342 504 W HA -0.158 4.502 4.660 0.001 0.000 0.297 504 W C 2.416 178.993 176.519 0.097 0.000 1.213 504 W CA 1.143 58.603 57.345 0.192 0.000 1.251 504 W CB -1.150 28.395 29.460 0.142 0.000 1.136 504 W HN 0.223 nan 8.180 nan 0.000 0.526 505 A N 0.104 123.100 122.820 0.293 0.000 1.975 505 A HA -0.045 4.276 4.320 0.002 0.000 0.215 505 A C 0.857 178.505 177.584 0.106 0.000 1.170 505 A CA 0.530 52.672 52.037 0.176 0.000 0.656 505 A CB -0.700 18.398 19.000 0.163 0.000 0.821 505 A HN 0.093 nan 8.150 nan 0.000 0.449 506 E N 0.313 120.566 120.200 0.088 0.000 3.131 506 E HA -0.122 4.229 4.350 0.002 0.000 0.258 506 E C 0.700 177.316 176.600 0.026 0.000 0.901 506 E CA 0.493 56.920 56.400 0.046 0.000 0.964 506 E CB 0.323 30.039 29.700 0.028 0.000 0.903 506 E HN 0.230 nan 8.360 nan 0.000 0.537 507 K N 3.294 123.708 120.400 0.023 0.000 2.031 507 K HA 0.034 4.355 4.320 0.002 0.000 0.205 507 K C -0.004 176.596 176.600 -0.000 0.000 1.049 507 K CA 1.110 57.405 56.287 0.013 0.000 0.939 507 K CB 0.070 32.580 32.500 0.017 0.000 0.717 507 K HN 0.416 nan 8.250 nan 0.000 0.438 508 K N 1.923 122.323 120.400 -0.001 0.000 2.382 508 K HA -0.006 4.315 4.320 0.002 0.000 0.286 508 K C 0.837 177.423 176.600 -0.022 0.000 1.062 508 K CA -0.158 56.124 56.287 -0.008 0.000 1.000 508 K CB 0.654 33.152 32.500 -0.003 0.000 0.954 508 K HN 0.041 nan 8.250 nan 0.000 0.470 509 Q N 2.243 122.026 119.800 -0.028 0.000 2.084 509 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 509 Q C 1.440 177.411 176.000 -0.048 0.000 0.978 509 Q CA 1.772 57.547 55.803 -0.047 0.000 0.844 509 Q CB -0.109 28.606 28.738 -0.038 0.000 0.898 509 Q HN 0.762 nan 8.270 nan 0.000 0.426 510 D N 0.125 120.508 120.400 -0.027 0.000 2.097 510 D HA -0.127 4.514 4.640 0.002 0.000 0.195 510 D C 1.952 178.242 176.300 -0.016 0.000 0.989 510 D CA 1.216 55.205 54.000 -0.019 0.000 0.827 510 D CB -0.912 39.883 40.800 -0.008 0.000 0.966 510 D HN 0.126 nan 8.370 nan 0.000 0.456 511 V N 0.628 120.534 119.914 -0.013 0.000 2.343 511 V HA -0.236 3.885 4.120 0.002 0.000 0.247 511 V C 2.563 178.653 176.094 -0.007 0.000 1.051 511 V CA 2.388 64.684 62.300 -0.005 0.000 1.036 511 V CB -0.562 31.259 31.823 -0.003 0.000 0.654 511 V HN 0.227 nan 8.190 nan 0.000 0.451 512 K N -0.217 120.165 120.400 -0.030 0.000 2.009 512 K HA -0.287 4.034 4.320 0.002 0.000 0.210 512 K C 2.240 178.798 176.600 -0.069 0.000 1.049 512 K CA 2.335 58.592 56.287 -0.050 0.000 0.929 512 K CB -0.377 32.041 32.500 -0.137 0.000 0.714 512 K HN 0.673 nan 8.250 nan 0.000 0.440 513 E N 0.123 120.251 120.200 -0.120 0.000 2.085 513 E HA -0.290 4.061 4.350 0.002 0.000 0.194 513 E C 2.143 178.760 176.600 0.029 0.000 0.994 513 E CA 1.545 57.892 56.400 -0.088 0.000 0.801 513 E CB 0.003 29.666 29.700 -0.061 0.000 0.743 513 E HN 0.288 nan 8.360 nan 0.000 0.453 514 Q N 0.546 120.360 119.800 0.023 0.000 2.050 514 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 514 Q C 2.086 178.115 176.000 0.049 0.000 0.980 514 Q CA 2.149 57.974 55.803 0.037 0.000 0.840 514 Q CB -0.310 28.444 28.738 0.026 0.000 0.898 514 Q HN 0.398 nan 8.270 nan 0.000 0.424 515 M N -1.171 118.458 119.600 0.048 0.000 2.175 515 M HA -0.100 4.381 4.480 0.002 0.000 0.264 515 M C 1.245 177.536 176.300 -0.015 0.000 1.063 515 M CA 1.289 56.589 55.300 0.001 0.000 1.119 515 M CB -0.102 32.477 32.600 -0.035 0.000 1.377 515 M HN 0.268 nan 8.290 nan 0.000 0.415 516 F N 1.331 121.183 119.950 -0.164 0.000 2.069 516 F HA -0.256 4.273 4.527 0.002 0.000 0.298 516 F C 2.298 178.070 175.800 -0.046 0.000 1.113 516 F CA 1.697 59.625 58.000 -0.121 0.000 1.214 516 F CB -1.005 37.899 39.000 -0.159 0.000 0.978 516 F HN 0.290 nan 8.300 nan 0.000 0.474 517 N N 0.287 119.082 118.700 0.158 0.000 2.104 517 N HA -0.172 4.569 4.740 0.002 0.000 0.190 517 N C 1.791 177.249 175.510 -0.086 0.000 1.024 517 N CA 1.481 54.562 53.050 0.052 0.000 0.853 517 N CB -0.512 37.996 38.487 0.034 0.000 1.008 517 N HN 0.444 nan 8.380 nan 0.000 0.424 518 E N 0.714 120.866 120.200 -0.079 0.000 2.047 518 E HA -0.065 4.286 4.350 0.002 0.000 0.191 518 E C 2.160 178.700 176.600 -0.100 0.000 0.987 518 E CA 0.596 56.926 56.400 -0.117 0.000 0.799 518 E CB -0.122 29.640 29.700 0.103 0.000 0.752 518 E HN 0.259 nan 8.360 nan 0.000 0.449 519 L N 0.607 121.756 121.223 -0.123 0.000 2.046 519 L HA -0.204 4.137 4.340 0.002 0.000 0.208 519 L C 2.275 179.184 176.870 0.064 0.000 1.077 519 L CA 0.587 55.335 54.840 -0.153 0.000 0.747 519 L CB -0.268 41.368 42.059 -0.705 0.000 0.896 519 L HN 0.221 nan 8.230 nan 0.000 0.432 520 L N -0.851 120.421 121.223 0.082 0.000 2.291 520 L HA -0.100 4.241 4.340 0.002 0.000 0.214 520 L C 2.376 179.268 176.870 0.037 0.000 1.120 520 L CA 1.653 56.597 54.840 0.174 0.000 0.799 520 L CB -1.470 40.707 42.059 0.197 0.000 0.925 520 L HN 0.295 nan 8.230 nan 0.000 0.446 521 T N -2.123 112.350 114.554 -0.135 0.000 2.953 521 T HA -0.038 4.313 4.350 0.002 0.000 0.247 521 T C 1.725 176.302 174.700 -0.205 0.000 1.029 521 T CA 0.773 62.709 62.100 -0.274 0.000 1.144 521 T CB -0.084 68.431 68.868 -0.589 0.000 0.870 521 T HN 0.231 nan 8.240 nan 0.000 0.446 522 Y N 1.001 121.323 120.300 0.036 0.000 2.509 522 Y HA 0.289 4.840 4.550 0.002 0.000 0.270 522 Y C 2.447 178.387 175.900 0.066 0.000 1.103 522 Y CA -0.214 57.909 58.100 0.038 0.000 1.278 522 Y CB 0.179 38.670 38.460 0.051 0.000 1.087 522 Y HN 0.142 nan 8.280 nan 0.000 0.542 523 N N -0.051 118.777 118.700 0.214 0.000 2.571 523 N HA 0.058 4.799 4.740 0.002 0.000 0.195 523 N C 2.005 177.550 175.510 0.059 0.000 1.040 523 N CA 0.887 54.072 53.050 0.226 0.000 0.890 523 N CB -0.228 38.445 38.487 0.310 0.000 1.233 523 N HN 0.209 nan 8.380 nan 0.000 0.435 524 A N 2.613 125.476 122.820 0.072 0.000 1.917 524 A HA -0.090 4.231 4.320 0.002 0.000 0.219 524 A C -0.375 177.109 177.584 -0.167 0.000 1.182 524 A CA 1.596 53.551 52.037 -0.137 0.000 0.633 524 A CB -1.596 17.494 19.000 0.150 0.000 0.819 524 A HN 0.181 nan 8.150 nan 0.000 0.448 525 P HA -0.191 nan 4.420 nan 0.000 0.216 525 P C 1.038 178.212 177.300 -0.209 0.000 1.150 525 P CA 1.583 64.581 63.100 -0.171 0.000 0.843 525 P CB -0.244 31.305 31.700 -0.251 0.000 0.787 526 H N -1.501 117.543 119.070 -0.043 0.000 2.389 526 H HA -0.031 4.525 4.556 0.002 0.000 0.299 526 H C 1.919 177.168 175.328 -0.133 0.000 1.081 526 H CA 0.950 56.961 56.048 -0.061 0.000 1.345 526 H CB -0.915 28.823 29.762 -0.041 0.000 1.393 526 H HN 0.087 nan 8.280 nan 0.000 0.520 527 L N 0.389 121.534 121.223 -0.129 0.000 2.072 527 L HA -0.095 4.246 4.340 0.002 0.000 0.205 527 L C 2.103 178.821 176.870 -0.254 0.000 1.079 527 L CA 1.216 55.917 54.840 -0.233 0.000 0.752 527 L CB -0.429 41.356 42.059 -0.456 0.000 0.906 527 L HN 0.012 nan 8.230 nan 0.000 0.436 528 M N -0.835 118.601 119.600 -0.273 0.000 2.117 528 M HA -0.199 4.282 4.480 0.002 0.000 0.262 528 M C 2.331 178.282 176.300 -0.581 0.000 1.065 528 M CA 1.658 56.709 55.300 -0.416 0.000 1.114 528 M CB -1.351 31.035 32.600 -0.358 0.000 1.361 528 M HN 0.410 nan 8.290 nan 0.000 0.408 529 Q N 0.975 120.581 119.800 -0.322 0.000 2.079 529 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 529 Q C 1.439 177.371 176.000 -0.114 0.000 0.974 529 Q CA 1.754 57.479 55.803 -0.130 0.000 0.840 529 Q CB -0.229 28.550 28.738 0.069 0.000 0.898 529 Q HN 0.385 nan 8.270 nan 0.000 0.430 530 D N -0.255 120.079 120.400 -0.109 0.000 2.117 530 D HA -0.143 4.498 4.640 0.002 0.000 0.197 530 D C 1.847 178.082 176.300 -0.108 0.000 0.987 530 D CA 1.102 55.053 54.000 -0.083 0.000 0.829 530 D CB -0.158 40.590 40.800 -0.086 0.000 0.961 530 D HN 0.301 nan 8.370 nan 0.000 0.460 531 L N 0.455 121.548 121.223 -0.218 0.000 2.056 531 L HA -0.163 4.178 4.340 0.002 0.000 0.207 531 L C 2.169 178.915 176.870 -0.207 0.000 1.078 531 L CA 0.973 55.651 54.840 -0.270 0.000 0.749 531 L CB -0.265 41.491 42.059 -0.505 0.000 0.901 531 L HN -0.048 nan 8.230 nan 0.000 0.433 532 D N -0.390 119.865 120.400 -0.242 0.000 2.097 532 D HA -0.158 4.483 4.640 0.002 0.000 0.195 532 D C 2.072 178.339 176.300 -0.055 0.000 0.989 532 D CA 1.582 55.499 54.000 -0.139 0.000 0.827 532 D CB 0.109 40.874 40.800 -0.058 0.000 0.966 532 D HN 0.130 nan 8.370 nan 0.000 0.456 533 T N -0.689 113.846 114.554 -0.032 0.000 2.746 533 T HA -0.185 4.166 4.350 0.002 0.000 0.267 533 T C 1.693 176.383 174.700 -0.016 0.000 1.039 533 T CA 1.168 63.260 62.100 -0.012 0.000 1.142 533 T CB -0.583 68.287 68.868 0.003 0.000 0.866 533 T HN 0.255 nan 8.240 nan 0.000 0.444 534 Y N 1.495 121.722 120.300 -0.121 0.000 2.181 534 Y HA -0.101 4.450 4.550 0.002 0.000 0.288 534 Y C 2.124 177.946 175.900 -0.131 0.000 1.146 534 Y CA 1.009 59.032 58.100 -0.129 0.000 1.164 534 Y CB -0.425 37.945 38.460 -0.149 0.000 0.982 534 Y HN 0.118 nan 8.280 nan 0.000 0.515 535 L N 0.181 121.375 121.223 -0.048 0.000 2.093 535 L HA 0.147 4.488 4.340 0.002 0.000 0.208 535 L C 1.703 178.488 176.870 -0.143 0.000 1.085 535 L CA 1.545 56.318 54.840 -0.112 0.000 0.755 535 L CB -1.171 40.836 42.059 -0.088 0.000 0.904 535 L HN 0.511 nan 8.230 nan 0.000 0.435 536 G N -0.692 108.041 108.800 -0.112 0.000 2.594 536 G HA2 -0.376 3.585 3.960 0.002 0.000 0.297 536 G HA3 -0.376 3.585 3.960 0.002 0.000 0.297 536 G C 0.797 175.648 174.900 -0.081 0.000 1.273 536 G CA 0.113 45.157 45.100 -0.095 0.000 0.974 536 G HN 0.890 nan 8.290 nan 0.000 0.552 537 G N 0.142 108.896 108.800 -0.078 0.000 3.233 537 G HA2 0.404 4.365 3.960 0.002 0.000 0.227 537 G HA3 0.404 4.365 3.960 0.002 0.000 0.227 537 G C 0.844 175.696 174.900 -0.081 0.000 1.175 537 G CA 0.554 45.613 45.100 -0.069 0.000 0.781 537 G HN 0.657 nan 8.290 nan 0.000 0.542 538 R N -0.069 120.375 120.500 -0.093 0.000 2.679 538 R HA 0.197 4.538 4.340 0.002 0.000 0.269 538 R C 0.901 177.125 176.300 -0.127 0.000 1.076 538 R CA -0.278 55.769 56.100 -0.089 0.000 1.160 538 R CB 1.062 31.313 30.300 -0.081 0.000 1.054 538 R HN 0.210 nan 8.270 nan 0.000 0.507 539 E N 0.834 120.937 120.200 -0.161 0.000 2.072 539 E HA -0.088 4.263 4.350 0.002 0.000 0.190 539 E C -0.404 175.836 176.600 -0.600 0.000 0.982 539 E CA 1.002 57.154 56.400 -0.414 0.000 0.803 539 E CB 0.293 29.722 29.700 -0.451 0.000 0.755 539 E HN 0.354 nan 8.360 nan 0.000 0.453 540 W N -1.073 120.223 121.300 -0.005 0.000 2.902 540 W HA 0.352 5.013 4.660 0.001 0.000 0.346 540 W C 0.705 177.211 176.519 -0.022 0.000 1.139 540 W CA -0.816 56.529 57.345 0.001 0.000 1.139 540 W CB 0.507 29.967 29.460 -0.002 0.000 1.439 540 W HN -0.193 nan 8.180 nan 0.000 0.558 541 L N 1.098 122.474 121.223 0.255 0.000 2.079 541 L HA -0.065 4.276 4.340 0.002 0.000 0.210 541 L C 0.250 177.216 176.870 0.160 0.000 1.081 541 L CA 1.416 56.361 54.840 0.174 0.000 0.752 541 L CB -0.391 41.761 42.059 0.155 0.000 0.896 541 L HN 0.275 nan 8.230 nan 0.000 0.433 542 I N -1.216 119.433 120.570 0.131 0.000 2.498 542 I HA 0.527 4.698 4.170 0.002 0.000 0.290 542 I C 0.674 176.824 176.117 0.054 0.000 1.032 542 I CA -0.109 61.233 61.300 0.071 0.000 1.073 542 I CB 1.478 39.510 38.000 0.054 0.000 1.251 542 I HN 0.149 nan 8.210 nan 0.000 0.426 543 G N 5.657 114.475 108.800 0.030 0.000 2.575 543 G HA2 -0.241 3.720 3.960 0.002 0.000 0.267 543 G HA3 -0.241 3.720 3.960 0.002 0.000 0.267 543 G C 0.203 175.158 174.900 0.092 0.000 1.264 543 G CA 0.511 45.632 45.100 0.035 0.000 0.935 543 G HN 0.799 nan 8.290 nan 0.000 0.568 544 M N 0.078 119.734 119.600 0.094 0.000 2.496 544 M HA 0.609 5.090 4.480 0.002 0.000 0.330 544 M C 0.420 176.851 176.300 0.217 0.000 1.133 544 M CA -0.203 55.210 55.300 0.189 0.000 0.964 544 M CB -0.203 32.467 32.600 0.117 0.000 1.401 544 M HN 1.556 nan 8.290 nan 0.000 0.520 545 S N -1.318 114.360 115.700 -0.038 0.000 2.588 545 S HA 0.753 5.224 4.470 0.002 0.000 0.275 545 S C -0.538 173.474 174.600 -0.980 0.000 1.130 545 S CA -0.952 56.995 58.200 -0.421 0.000 0.855 545 S CB 1.786 64.858 63.200 -0.213 0.000 1.116 545 S HN 0.266 nan 8.310 nan 0.000 0.472 546 V N 2.758 121.720 119.914 -1.585 0.000 2.763 546 V HA 0.506 4.627 4.120 0.002 0.000 0.306 546 V C 0.335 175.953 176.094 -0.794 0.000 1.059 546 V CA 1.300 62.698 62.300 -1.504 0.000 1.138 546 V CB 0.483 31.429 31.823 -1.461 0.000 0.940 546 V HN 1.344 nan 8.190 nan 0.000 0.489 547 T N 4.552 118.735 114.554 -0.618 0.000 2.887 547 T HA 0.406 4.757 4.350 0.002 0.000 0.292 547 T C 0.671 175.030 174.700 -0.570 0.000 1.087 547 T CA -0.210 61.613 62.100 -0.461 0.000 1.009 547 T CB 1.430 70.132 68.868 -0.277 0.000 1.203 547 T HN 0.903 nan 8.240 nan 0.000 0.518 548 W N 0.278 121.224 121.300 -0.589 0.000 2.721 548 W HA 0.254 4.915 4.660 0.001 0.000 0.245 548 W C 1.356 177.787 176.519 -0.147 0.000 1.276 548 W CA 0.361 57.403 57.345 -0.506 0.000 1.342 548 W CB -1.673 27.621 29.460 -0.277 0.000 1.135 548 W HN 0.803 nan 8.180 nan 0.000 0.654 549 A N 1.530 124.074 122.820 -0.460 0.000 1.968 549 A HA -0.176 4.145 4.320 0.002 0.000 0.217 549 A C 1.859 179.479 177.584 0.059 0.000 1.169 549 A CA 1.747 53.600 52.037 -0.306 0.000 0.638 549 A CB -0.690 18.113 19.000 -0.327 0.000 0.812 549 A HN 0.131 nan 8.150 nan 0.000 0.446 550 D N -0.568 119.872 120.400 0.068 0.000 2.117 550 D HA -0.104 4.537 4.640 0.002 0.000 0.198 550 D C 1.597 178.190 176.300 0.488 0.000 0.982 550 D CA 0.968 55.157 54.000 0.314 0.000 0.828 550 D CB -0.331 40.673 40.800 0.341 0.000 0.967 550 D HN 0.380 nan 8.370 nan 0.000 0.464 551 F N 0.575 120.677 119.950 0.253 0.000 2.095 551 F HA -0.186 4.343 4.527 0.002 0.000 0.298 551 F C 2.387 178.304 175.800 0.195 0.000 1.104 551 F CA 0.335 58.504 58.000 0.281 0.000 1.232 551 F CB -1.355 37.824 39.000 0.297 0.000 0.987 551 F HN 0.010 nan 8.300 nan 0.000 0.475 552 Y N -0.476 119.984 120.300 0.267 0.000 2.224 552 Y HA -0.257 4.294 4.550 0.001 0.000 0.289 552 Y C 2.522 178.506 175.900 0.141 0.000 1.146 552 Y CA 1.314 59.490 58.100 0.126 0.000 1.182 552 Y CB -0.792 37.708 38.460 0.067 0.000 0.983 552 Y HN 0.269 nan 8.280 nan 0.000 0.524 553 W N 0.953 122.312 121.300 0.098 0.000 2.358 553 W HA -0.196 4.465 4.660 0.002 0.000 0.303 553 W C 1.988 178.522 176.519 0.025 0.000 1.208 553 W CA 1.818 59.178 57.345 0.024 0.000 1.274 553 W CB -0.246 29.257 29.460 0.073 0.000 1.138 553 W HN 0.104 nan 8.180 nan 0.000 0.515 554 E N 1.207 121.306 120.200 -0.169 0.000 2.110 554 E HA -0.217 4.134 4.350 0.002 0.000 0.193 554 E C 2.115 178.550 176.600 -0.276 0.000 0.988 554 E CA 1.654 57.897 56.400 -0.261 0.000 0.804 554 E CB -0.571 29.207 29.700 0.131 0.000 0.745 554 E HN 0.430 nan 8.360 nan 0.000 0.458 555 I N 0.052 120.472 120.570 -0.250 0.000 2.233 555 I HA -0.302 3.869 4.170 0.002 0.000 0.243 555 I C 2.722 178.633 176.117 -0.344 0.000 1.093 555 I CA 0.696 61.811 61.300 -0.307 0.000 1.380 555 I CB -0.264 37.498 38.000 -0.397 0.000 1.067 555 I HN 0.181 nan 8.210 nan 0.000 0.413 556 C N 0.570 119.596 119.300 -0.457 0.000 2.432 556 C HA -0.162 4.299 4.460 0.002 0.000 0.277 556 C C 3.309 178.094 174.990 -0.342 0.000 1.249 556 C CA 1.517 60.304 59.018 -0.385 0.000 1.725 556 C CB -1.147 26.375 27.740 -0.364 0.000 2.028 556 C HN 0.646 nan 8.230 nan 0.000 0.477 557 S N -0.070 115.258 115.700 -0.620 0.000 2.419 557 S HA -0.169 4.301 4.470 0.002 0.000 0.233 557 S C 1.526 175.928 174.600 -0.330 0.000 1.016 557 S CA 2.031 59.843 58.200 -0.646 0.000 0.974 557 S CB -0.926 61.447 63.200 -1.377 0.000 0.786 557 S HN 0.623 nan 8.310 nan 0.000 0.492 558 T N 2.088 116.475 114.554 -0.278 0.000 2.746 558 T HA -0.063 4.288 4.350 0.002 0.000 0.267 558 T C 1.927 176.580 174.700 -0.078 0.000 1.039 558 T CA 1.958 63.973 62.100 -0.142 0.000 1.142 558 T CB -0.788 68.023 68.868 -0.095 0.000 0.866 558 T HN 0.578 nan 8.240 nan 0.000 0.444 559 T N 2.086 116.603 114.554 -0.061 0.000 2.812 559 T HA 0.141 4.492 4.350 0.002 0.000 0.264 559 T C 1.966 176.767 174.700 0.168 0.000 1.042 559 T CA 0.660 62.795 62.100 0.059 0.000 1.140 559 T CB -0.311 68.599 68.868 0.070 0.000 0.870 559 T HN 0.241 nan 8.240 nan 0.000 0.445 560 L N 0.626 121.896 121.223 0.078 0.000 2.131 560 L HA -0.019 4.322 4.340 0.002 0.000 0.210 560 L C 2.347 179.307 176.870 0.150 0.000 1.092 560 L CA 0.969 55.884 54.840 0.126 0.000 0.759 560 L CB -0.591 41.512 42.059 0.073 0.000 0.903 560 L HN 0.255 nan 8.230 nan 0.000 0.435 561 L N -0.976 120.276 121.223 0.049 0.000 2.191 561 L HA -0.171 4.170 4.340 0.002 0.000 0.212 561 L C 2.429 179.295 176.870 -0.008 0.000 1.103 561 L CA 0.499 55.355 54.840 0.026 0.000 0.769 561 L CB -0.327 41.722 42.059 -0.018 0.000 0.908 561 L HN 0.073 nan 8.230 nan 0.000 0.438 562 V N -0.768 119.107 119.914 -0.064 0.000 2.407 562 V HA -0.269 3.852 4.120 0.002 0.000 0.248 562 V C 1.940 177.816 176.094 -0.365 0.000 1.055 562 V CA 1.898 64.033 62.300 -0.275 0.000 1.049 562 V CB -0.513 31.020 31.823 -0.484 0.000 0.662 562 V HN 0.305 nan 8.190 nan 0.000 0.455 563 F N -0.437 119.558 119.950 0.075 0.000 2.619 563 F HA 0.271 4.799 4.527 0.001 0.000 0.293 563 F C 1.246 177.099 175.800 0.089 0.000 1.119 563 F CA 0.352 58.416 58.000 0.107 0.000 1.445 563 F CB 0.247 39.379 39.000 0.220 0.000 1.119 563 F HN -0.018 nan 8.300 nan 0.000 0.573 564 K N 0.285 120.813 120.400 0.214 0.000 2.752 564 K HA 0.346 4.667 4.320 0.002 0.000 0.199 564 K C -2.397 174.258 176.600 0.091 0.000 1.069 564 K CA -2.138 54.238 56.287 0.148 0.000 1.033 564 K CB 0.807 33.408 32.500 0.169 0.000 1.229 564 K HN -0.245 nan 8.250 nan 0.000 0.572 565 P HA -0.186 nan 4.420 nan 0.000 0.216 565 P C 0.164 177.490 177.300 0.044 0.000 1.150 565 P CA 1.319 64.439 63.100 0.033 0.000 0.843 565 P CB 0.195 31.905 31.700 0.016 0.000 0.787 566 D N -1.355 119.075 120.400 0.050 0.000 2.319 566 D HA -0.039 4.602 4.640 0.002 0.000 0.230 566 D C 1.581 177.926 176.300 0.075 0.000 1.094 566 D CA -0.156 53.875 54.000 0.051 0.000 0.856 566 D CB -1.061 39.760 40.800 0.036 0.000 0.915 566 D HN 0.006 nan 8.370 nan 0.000 0.517 567 L N -0.217 121.063 121.223 0.096 0.000 2.064 567 L HA -0.191 4.150 4.340 0.002 0.000 0.216 567 L C 1.190 178.169 176.870 0.181 0.000 1.077 567 L CA 1.757 56.676 54.840 0.132 0.000 0.766 567 L CB -0.194 41.949 42.059 0.141 0.000 0.890 567 L HN 0.141 nan 8.230 nan 0.000 0.435 568 L N -1.006 120.323 121.223 0.176 0.000 2.769 568 L HA 0.173 4.514 4.340 0.002 0.000 0.240 568 L C 1.346 178.304 176.870 0.147 0.000 1.163 568 L CA 0.185 55.165 54.840 0.234 0.000 0.962 568 L CB -0.400 41.804 42.059 0.243 0.000 1.258 568 L HN 0.045 nan 8.230 nan 0.000 0.513 569 D N 0.483 120.933 120.400 0.082 0.000 2.221 569 D HA -0.160 4.481 4.640 0.002 0.000 0.204 569 D C 1.326 177.601 176.300 -0.042 0.000 0.982 569 D CA 1.286 55.300 54.000 0.024 0.000 0.857 569 D CB -0.054 40.754 40.800 0.014 0.000 0.934 569 D HN 0.464 nan 8.370 nan 0.000 0.475 570 N N -1.169 117.454 118.700 -0.128 0.000 2.280 570 N HA 0.016 4.757 4.740 0.002 0.000 0.192 570 N C -0.388 174.747 175.510 -0.626 0.000 1.109 570 N CA 0.044 52.873 53.050 -0.368 0.000 0.855 570 N CB 0.350 38.549 38.487 -0.480 0.000 0.974 570 N HN 0.215 nan 8.380 nan 0.000 0.482 571 H N -0.589 118.497 119.070 0.025 0.000 2.379 571 H HA 0.155 4.712 4.556 0.002 0.000 0.229 571 H C -1.856 173.493 175.328 0.036 0.000 1.423 571 H CA -1.535 54.526 56.048 0.021 0.000 1.375 571 H CB 0.924 30.697 29.762 0.018 0.000 1.592 571 H HN 0.086 nan 8.280 nan 0.000 0.507 572 P HA -0.189 nan 4.420 nan 0.000 0.221 572 P C 1.138 178.480 177.300 0.069 0.000 1.145 572 P CA 0.992 64.131 63.100 0.066 0.000 0.795 572 P CB 0.515 32.230 31.700 0.026 0.000 0.775 573 R N -0.526 120.012 120.500 0.065 0.000 2.148 573 R HA 0.077 4.418 4.340 0.002 0.000 0.223 573 R C 2.508 178.835 176.300 0.045 0.000 1.088 573 R CA 0.763 56.881 56.100 0.031 0.000 0.985 573 R CB -0.570 29.733 30.300 0.005 0.000 0.880 573 R HN 0.285 nan 8.270 nan 0.000 0.451 574 L N 0.047 121.325 121.223 0.092 0.000 2.240 574 L HA -0.067 4.274 4.340 0.002 0.000 0.211 574 L C 2.192 179.259 176.870 0.328 0.000 1.106 574 L CA 0.525 55.452 54.840 0.146 0.000 0.793 574 L CB -0.139 41.991 42.059 0.120 0.000 0.927 574 L HN -0.010 nan 8.230 nan 0.000 0.446 575 V N -0.593 119.457 119.914 0.227 0.000 2.379 575 V HA -0.231 3.890 4.120 0.002 0.000 0.245 575 V C 2.538 178.715 176.094 0.139 0.000 1.044 575 V CA 2.165 64.576 62.300 0.185 0.000 1.036 575 V CB -0.575 31.323 31.823 0.124 0.000 0.664 575 V HN 0.435 nan 8.190 nan 0.000 0.453 576 T N 0.713 115.322 114.554 0.092 0.000 2.720 576 T HA -0.209 4.142 4.350 0.002 0.000 0.268 576 T C 1.906 176.632 174.700 0.043 0.000 1.037 576 T CA 1.882 64.007 62.100 0.041 0.000 1.144 576 T CB -0.366 68.500 68.868 -0.004 0.000 0.864 576 T HN 0.282 nan 8.240 nan 0.000 0.444 577 L N 1.288 122.561 121.223 0.082 0.000 2.012 577 L HA -0.039 4.302 4.340 0.002 0.000 0.210 577 L C 2.459 179.471 176.870 0.237 0.000 1.073 577 L CA 1.726 56.635 54.840 0.114 0.000 0.748 577 L CB -0.550 41.618 42.059 0.181 0.000 0.891 577 L HN 0.080 nan 8.230 nan 0.000 0.431 578 R N -0.410 120.268 120.500 0.297 0.000 2.096 578 R HA -0.201 4.140 4.340 0.002 0.000 0.240 578 R C 2.301 178.699 176.300 0.164 0.000 1.139 578 R CA 2.076 58.307 56.100 0.217 0.000 0.952 578 R CB -0.329 30.047 30.300 0.127 0.000 0.854 578 R HN 0.395 nan 8.270 nan 0.000 0.436 579 K N 0.457 120.930 120.400 0.121 0.000 2.097 579 K HA -0.148 4.173 4.320 0.002 0.000 0.206 579 K C 2.022 178.686 176.600 0.106 0.000 1.049 579 K CA 1.352 57.694 56.287 0.092 0.000 0.933 579 K CB -0.009 32.526 32.500 0.060 0.000 0.717 579 K HN 0.131 nan 8.250 nan 0.000 0.442 580 K N 0.480 120.935 120.400 0.092 0.000 2.057 580 K HA -0.104 4.217 4.320 0.002 0.000 0.207 580 K C 2.061 178.838 176.600 0.295 0.000 1.049 580 K CA 1.162 57.507 56.287 0.096 0.000 0.931 580 K CB -0.073 32.330 32.500 -0.162 0.000 0.714 580 K HN -0.071 nan 8.250 nan 0.000 0.440 581 V N 1.658 121.795 119.914 0.372 0.000 2.295 581 V HA -0.265 3.856 4.120 0.002 0.000 0.246 581 V C 2.115 178.381 176.094 0.287 0.000 1.049 581 V CA 1.719 64.302 62.300 0.473 0.000 1.024 581 V CB -0.488 31.641 31.823 0.510 0.000 0.648 581 V HN 0.344 nan 8.190 nan 0.000 0.447 582 Q N -0.200 119.720 119.800 0.200 0.000 2.291 582 Q HA -0.121 4.220 4.340 0.002 0.000 0.206 582 Q C 2.206 178.267 176.000 0.100 0.000 0.976 582 Q CA 1.530 57.401 55.803 0.113 0.000 0.875 582 Q CB -0.336 28.454 28.738 0.088 0.000 0.927 582 Q HN 0.692 nan 8.270 nan 0.000 0.450 583 A N 0.534 123.436 122.820 0.136 0.000 2.123 583 A HA 0.047 4.368 4.320 0.002 0.000 0.214 583 A C 0.918 178.588 177.584 0.144 0.000 1.152 583 A CA -0.092 52.017 52.037 0.120 0.000 0.728 583 A CB -0.118 18.952 19.000 0.116 0.000 0.814 583 A HN 0.233 nan 8.150 nan 0.000 0.464 584 I N 1.183 121.874 120.570 0.202 0.000 2.752 584 I HA -0.015 4.156 4.170 0.002 0.000 0.286 584 I C -1.385 174.813 176.117 0.135 0.000 1.180 584 I CA -1.168 60.265 61.300 0.221 0.000 1.404 584 I CB 0.750 38.952 38.000 0.336 0.000 1.389 584 I HN 0.114 nan 8.210 nan 0.000 0.549 585 P HA -0.325 nan 4.420 nan 0.000 0.216 585 P C 1.422 178.751 177.300 0.049 0.000 1.167 585 P CA 1.990 65.128 63.100 0.062 0.000 0.914 585 P CB 0.181 31.909 31.700 0.047 0.000 0.793 586 A N -1.205 121.642 122.820 0.045 0.000 1.972 586 A HA -0.152 4.169 4.320 0.002 0.000 0.219 586 A C 2.313 179.921 177.584 0.041 0.000 1.169 586 A CA 1.862 53.920 52.037 0.035 0.000 0.635 586 A CB -1.590 17.405 19.000 -0.008 0.000 0.810 586 A HN 0.078 nan 8.150 nan 0.000 0.446 587 V N -0.490 119.434 119.914 0.016 0.000 2.407 587 V HA -0.133 3.988 4.120 0.002 0.000 0.245 587 V C 3.018 179.065 176.094 -0.079 0.000 1.041 587 V CA 1.604 63.825 62.300 -0.131 0.000 1.040 587 V CB -1.122 30.573 31.823 -0.214 0.000 0.671 587 V HN 0.582 nan 8.190 nan 0.000 0.455 588 A N 0.688 123.500 122.820 -0.014 0.000 1.940 588 A HA -0.296 4.025 4.320 0.002 0.000 0.219 588 A C 2.052 179.629 177.584 -0.011 0.000 1.176 588 A CA 2.384 54.415 52.037 -0.009 0.000 0.631 588 A CB -0.852 18.160 19.000 0.020 0.000 0.814 588 A HN 0.619 nan 8.150 nan 0.000 0.446 589 N N -0.963 117.751 118.700 0.023 0.000 2.084 589 N HA -0.197 4.544 4.740 0.002 0.000 0.190 589 N C 1.663 177.204 175.510 0.052 0.000 1.030 589 N CA 1.915 54.986 53.050 0.036 0.000 0.849 589 N CB -0.439 38.086 38.487 0.063 0.000 1.012 589 N HN 0.722 nan 8.380 nan 0.000 0.423 590 W N 1.134 122.381 121.300 -0.089 0.000 2.354 590 W HA -0.138 4.522 4.660 0.001 0.000 0.315 590 W C 1.634 178.107 176.519 -0.077 0.000 1.206 590 W CA 0.953 58.248 57.345 -0.083 0.000 1.290 590 W CB -0.479 28.896 29.460 -0.141 0.000 1.152 590 W HN 0.085 nan 8.180 nan 0.000 0.489 591 I N 1.145 121.552 120.570 -0.272 0.000 2.248 591 I HA -0.367 3.804 4.170 0.002 0.000 0.248 591 I C 2.600 178.550 176.117 -0.278 0.000 1.107 591 I CA 1.821 62.938 61.300 -0.306 0.000 1.373 591 I CB -0.595 37.327 38.000 -0.130 0.000 1.055 591 I HN -0.002 nan 8.210 nan 0.000 0.418 592 K N 0.882 121.165 120.400 -0.196 0.000 2.167 592 K HA -0.062 4.259 4.320 0.002 0.000 0.203 592 K C 2.144 178.630 176.600 -0.190 0.000 1.052 592 K CA 0.894 57.091 56.287 -0.151 0.000 0.956 592 K CB 0.157 32.607 32.500 -0.084 0.000 0.735 592 K HN 0.231 nan 8.250 nan 0.000 0.451 593 R N 0.645 120.998 120.500 -0.245 0.000 2.254 593 R HA 0.046 4.387 4.340 0.002 0.000 0.195 593 R C 0.408 176.476 176.300 -0.387 0.000 0.957 593 R CA -0.088 55.870 56.100 -0.237 0.000 1.024 593 R CB 0.134 30.361 30.300 -0.121 0.000 0.952 593 R HN 0.184 nan 8.270 nan 0.000 0.484 594 R N 2.258 122.317 120.500 -0.736 0.000 2.734 594 R HA 0.139 4.480 4.340 0.002 0.000 0.266 594 R C -2.433 173.641 176.300 -0.377 0.000 1.044 594 R CA -1.392 54.193 56.100 -0.858 0.000 1.128 594 R CB -0.565 28.942 30.300 -1.322 0.000 1.010 594 R HN -0.257 nan 8.270 nan 0.000 0.461 595 P HA -0.030 nan 4.420 nan 0.000 0.267 595 P C -0.998 176.245 177.300 -0.095 0.000 1.205 595 P CA 0.204 63.242 63.100 -0.103 0.000 0.765 595 P CB 0.574 32.257 31.700 -0.028 0.000 0.828 596 Q N 1.775 121.527 119.800 -0.080 0.000 2.323 596 Q HA 0.318 4.659 4.340 0.002 0.000 0.257 596 Q C 0.224 176.201 176.000 -0.038 0.000 1.022 596 Q CA -0.012 55.751 55.803 -0.065 0.000 0.919 596 Q CB 0.329 29.028 28.738 -0.064 0.000 1.220 596 Q HN 0.486 nan 8.270 nan 0.000 0.427 597 T N -1.522 113.017 114.554 -0.024 0.000 2.906 597 T HA 0.327 4.678 4.350 0.002 0.000 0.295 597 T C 0.582 175.275 174.700 -0.011 0.000 1.075 597 T CA -1.035 61.060 62.100 -0.009 0.000 1.005 597 T CB 1.848 70.725 68.868 0.016 0.000 1.136 597 T HN 0.306 nan 8.240 nan 0.000 0.498 598 K N 0.660 121.053 120.400 -0.012 0.000 2.002 598 K HA 0.167 4.488 4.320 0.002 0.000 0.209 598 K C 0.550 177.156 176.600 0.009 0.000 1.048 598 K CA 1.356 57.631 56.287 -0.019 0.000 0.930 598 K CB -0.684 31.808 32.500 -0.014 0.000 0.714 598 K HN 0.691 nan 8.250 nan 0.000 0.438 599 L N 0.000 121.248 121.223 0.041 0.000 2.949 599 L HA 0.000 4.341 4.340 0.002 0.000 0.249 599 L CA 0.000 54.877 54.840 0.061 0.000 0.813 599 L CB 0.000 42.115 42.059 0.093 0.000 0.961 599 L HN 0.000 nan 8.230 nan 0.000 0.502