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 1tue_1_M DATA FIRST_RESID 428 DATA SEQUENCE NMSQWIRFRC SKIDEGGDWR PIVQFLRYQQ IEFITFLGAL KSFLKGTPKK DATA SEQUENCE NCLVFCGPAN TGKSYFGMSF IHFIQGAVIS FVNSTSHFWL EPLTDTKVAM DATA SEQUENCE LDDATTTCWT YFDTYMRNAL DGNPISIDXX XXXLIQLKCP PILLTTNIHP DATA SEQUENCE AKDXRWPYLE SRITVFEFPN AFPFDKNGNP VYEINDKNWK CFFERTWSRL DATA SEQUENCE DL 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 428 N HA 0.000 nan 4.740 nan 0.000 0.220 428 N C 0.000 175.569 175.510 0.099 0.000 1.280 428 N CA 0.000 53.072 53.050 0.037 0.000 0.885 428 N CB 0.000 38.510 38.487 0.039 0.000 1.341 429 M N 0.325 119.971 119.600 0.078 0.000 2.132 429 M HA 0.166 5.167 4.480 0.868 0.000 0.263 429 M C 1.226 177.635 176.300 0.183 0.000 1.065 429 M CA 1.852 57.228 55.300 0.126 0.000 1.122 429 M CB -0.792 31.846 32.600 0.063 0.000 1.365 429 M HN 0.602 nan 8.290 nan 0.000 0.411 430 S N 0.198 115.981 115.700 0.137 0.000 2.359 430 S HA -0.209 4.782 4.470 0.868 0.000 0.224 430 S C 1.849 176.693 174.600 0.407 0.000 1.035 430 S CA 1.613 59.944 58.200 0.219 0.000 1.018 430 S CB -0.474 62.853 63.200 0.213 0.000 0.876 430 S HN 0.610 nan 8.310 nan 0.000 0.448 431 Q N -0.310 119.664 119.800 0.291 0.000 2.084 431 Q HA -0.117 4.744 4.340 0.868 0.000 0.202 431 Q C 2.003 178.179 176.000 0.293 0.000 0.978 431 Q CA 1.156 57.114 55.803 0.259 0.000 0.844 431 Q CB -0.225 28.619 28.738 0.177 0.000 0.898 431 Q HN 0.706 nan 8.270 nan 0.000 0.426 432 W N 1.378 122.738 121.300 0.099 0.000 2.355 432 W HA -0.184 4.996 4.660 0.867 0.000 0.309 432 W C 1.645 178.220 176.519 0.093 0.000 1.206 432 W CA 1.164 58.558 57.345 0.082 0.000 1.284 432 W CB -0.146 29.311 29.460 -0.005 0.000 1.145 432 W HN 0.104 nan 8.180 nan 0.000 0.502 433 I N 0.619 121.260 120.570 0.119 0.000 2.226 433 I HA -0.330 4.361 4.170 0.868 0.000 0.245 433 I C 2.609 178.758 176.117 0.053 0.000 1.100 433 I CA 1.456 62.750 61.300 -0.009 0.000 1.374 433 I CB -0.617 37.504 38.000 0.202 0.000 1.057 433 I HN -0.100 nan 8.210 nan 0.000 0.413 434 R N 0.609 121.244 120.500 0.225 0.000 2.081 434 R HA -0.205 4.655 4.340 0.868 0.000 0.235 434 R C 2.187 178.478 176.300 -0.015 0.000 1.131 434 R CA 1.621 57.780 56.100 0.098 0.000 0.960 434 R CB -0.631 29.738 30.300 0.115 0.000 0.856 434 R HN 0.294 nan 8.270 nan 0.000 0.436 435 F N 0.957 120.795 119.950 -0.186 0.000 2.134 435 F HA -0.153 4.894 4.527 0.868 0.000 0.299 435 F C 1.887 177.423 175.800 -0.439 0.000 1.097 435 F CA 1.430 59.255 58.000 -0.292 0.000 1.264 435 F CB -0.034 38.774 39.000 -0.320 0.000 1.001 435 F HN -0.096 nan 8.300 nan 0.000 0.479 436 R N 0.041 120.099 120.500 -0.736 0.000 2.073 436 R HA -0.168 4.693 4.340 0.868 0.000 0.234 436 R C 2.384 178.362 176.300 -0.538 0.000 1.134 436 R CA 1.584 57.170 56.100 -0.857 0.000 0.952 436 R CB -1.789 27.861 30.300 -1.083 0.000 0.850 436 R HN 0.380 nan 8.270 nan 0.000 0.433 437 C N 0.530 119.650 119.300 -0.301 0.000 2.411 437 C HA -0.052 4.928 4.460 0.868 0.000 0.279 437 C C 2.849 177.759 174.990 -0.133 0.000 1.288 437 C CA 0.854 59.828 59.018 -0.075 0.000 1.764 437 C CB -0.948 26.828 27.740 0.061 0.000 1.974 437 C HN 0.471 nan 8.230 nan 0.000 0.498 438 S N 0.724 116.281 115.700 -0.238 0.000 2.387 438 S HA -0.182 4.808 4.470 0.868 0.000 0.230 438 S C 1.691 176.147 174.600 -0.239 0.000 1.035 438 S CA 1.344 59.403 58.200 -0.234 0.000 1.014 438 S CB -0.222 62.796 63.200 -0.304 0.000 0.836 438 S HN 0.707 nan 8.310 nan 0.000 0.466 439 K N 0.218 120.417 120.400 -0.335 0.000 2.444 439 K HA 0.161 5.002 4.320 0.868 0.000 0.193 439 K C -0.230 176.288 176.600 -0.136 0.000 1.024 439 K CA 0.359 56.488 56.287 -0.264 0.000 1.077 439 K CB 0.151 32.429 32.500 -0.369 0.000 0.833 439 K HN 0.304 nan 8.250 nan 0.000 0.517 440 I N 1.855 122.373 120.570 -0.086 0.000 2.441 440 I HA 0.175 4.865 4.170 0.868 0.000 0.295 440 I C -0.109 176.020 176.117 0.021 0.000 0.994 440 I CA -1.217 60.087 61.300 0.008 0.000 1.144 440 I CB 1.419 39.477 38.000 0.097 0.000 1.314 440 I HN -0.119 nan 8.210 nan 0.000 0.445 441 D N 4.345 124.765 120.400 0.034 0.000 2.414 441 D HA 0.090 5.250 4.640 0.868 0.000 0.242 441 D C 0.645 176.975 176.300 0.051 0.000 1.129 441 D CA 0.008 54.027 54.000 0.032 0.000 0.885 441 D CB 0.883 41.702 40.800 0.032 0.000 1.198 441 D HN 0.568 nan 8.370 nan 0.000 0.437 442 E N 0.051 120.274 120.200 0.038 0.000 2.397 442 E HA 0.358 5.228 4.350 0.868 0.000 0.254 442 E C 0.673 177.301 176.600 0.046 0.000 1.231 442 E CA -0.459 55.968 56.400 0.045 0.000 0.954 442 E CB 0.457 30.173 29.700 0.026 0.000 1.024 442 E HN 0.494 nan 8.360 nan 0.000 0.481 443 G N 0.100 108.930 108.800 0.049 0.000 2.159 443 G HA2 -0.186 4.295 3.960 0.868 0.000 0.227 443 G HA3 -0.186 4.295 3.960 0.868 0.000 0.227 443 G C 0.434 175.371 174.900 0.062 0.000 0.986 443 G CA -0.120 45.008 45.100 0.047 0.000 0.651 443 G HN 0.871 nan 8.290 nan 0.000 0.523 444 G N -0.753 108.095 108.800 0.081 0.000 2.588 444 G HA2 0.483 4.964 3.960 0.868 0.000 0.278 444 G HA3 0.483 4.964 3.960 0.868 0.000 0.278 444 G C -0.730 174.236 174.900 0.110 0.000 1.307 444 G CA 0.550 45.708 45.100 0.096 0.000 1.016 444 G HN 0.401 nan 8.290 nan 0.000 0.503 445 D N -1.153 119.322 120.400 0.125 0.000 2.736 445 D HA 0.123 5.284 4.640 0.868 0.000 0.243 445 D C 0.931 177.357 176.300 0.210 0.000 1.304 445 D CA -0.900 53.197 54.000 0.162 0.000 0.934 445 D CB 0.713 41.573 40.800 0.100 0.000 1.382 445 D HN 0.418 nan 8.370 nan 0.000 0.571 446 W N 5.714 127.021 121.300 0.012 0.000 2.595 446 W HA 0.051 5.245 4.660 0.890 0.000 0.257 446 W C 0.817 177.328 176.519 -0.013 0.000 1.267 446 W CA 0.095 57.459 57.345 0.032 0.000 1.300 446 W CB -0.576 28.921 29.460 0.062 0.000 1.120 446 W HN 0.351 nan 8.180 nan 0.000 0.618 447 R N 1.076 121.424 120.500 -0.254 0.000 2.073 447 R HA -0.122 4.739 4.340 0.868 0.000 0.234 447 R C -0.092 175.987 176.300 -0.368 0.000 1.134 447 R CA 2.083 57.889 56.100 -0.491 0.000 0.952 447 R CB -1.915 28.254 30.300 -0.218 0.000 0.850 447 R HN 0.125 nan 8.270 nan 0.000 0.433 448 P HA -0.176 nan 4.420 nan 0.000 0.217 448 P C 1.191 178.316 177.300 -0.291 0.000 1.151 448 P CA 1.403 64.412 63.100 -0.151 0.000 0.849 448 P CB -0.072 31.615 31.700 -0.021 0.000 0.787 449 I N -1.523 118.874 120.570 -0.288 0.000 2.202 449 I HA -0.199 4.491 4.170 0.868 0.000 0.242 449 I C 2.222 178.146 176.117 -0.320 0.000 1.091 449 I CA 1.298 62.429 61.300 -0.282 0.000 1.368 449 I CB -0.810 36.906 38.000 -0.474 0.000 1.058 449 I HN -0.186 nan 8.210 nan 0.000 0.410 450 V N 0.256 119.909 119.914 -0.435 0.000 2.343 450 V HA -0.294 4.347 4.120 0.868 0.000 0.247 450 V C 2.389 178.195 176.094 -0.480 0.000 1.051 450 V CA 1.802 63.799 62.300 -0.505 0.000 1.036 450 V CB -0.796 30.445 31.823 -0.969 0.000 0.654 450 V HN 0.463 nan 8.190 nan 0.000 0.451 451 Q N -1.126 118.364 119.800 -0.516 0.000 2.124 451 Q HA -0.192 4.668 4.340 0.868 0.000 0.202 451 Q C 2.134 177.688 176.000 -0.743 0.000 0.977 451 Q CA 1.872 57.354 55.803 -0.535 0.000 0.850 451 Q CB -0.259 28.209 28.738 -0.451 0.000 0.901 451 Q HN 0.654 nan 8.270 nan 0.000 0.429 452 F N 1.099 120.404 119.950 -1.076 0.000 2.146 452 F HA -0.154 4.880 4.527 0.846 0.000 0.298 452 F C 1.685 177.124 175.800 -0.602 0.000 1.096 452 F CA 1.134 58.572 58.000 -0.936 0.000 1.275 452 F CB -0.198 38.358 39.000 -0.740 0.000 1.008 452 F HN -0.040 nan 8.300 nan 0.000 0.480 453 L N 0.065 120.848 121.223 -0.733 0.000 2.012 453 L HA -0.255 4.606 4.340 0.868 0.000 0.210 453 L C 2.699 179.208 176.870 -0.602 0.000 1.073 453 L CA 1.697 56.051 54.840 -0.810 0.000 0.748 453 L CB -0.669 40.984 42.059 -0.676 0.000 0.891 453 L HN 0.049 nan 8.230 nan 0.000 0.431 454 R N -1.230 119.013 120.500 -0.427 0.000 2.092 454 R HA -0.201 4.660 4.340 0.868 0.000 0.231 454 R C 2.303 178.431 176.300 -0.287 0.000 1.119 454 R CA 1.522 57.442 56.100 -0.300 0.000 0.970 454 R CB -0.591 29.572 30.300 -0.228 0.000 0.864 454 R HN 0.321 nan 8.270 nan 0.000 0.440 455 Y N 2.032 122.082 120.300 -0.418 0.000 2.207 455 Y HA -0.202 4.359 4.550 0.018 0.000 0.287 455 Y C 1.787 177.454 175.900 -0.388 0.000 1.156 455 Y CA 1.495 59.403 58.100 -0.320 0.000 1.182 455 Y CB 0.080 38.413 38.460 -0.210 0.000 0.979 455 Y HN -0.044 nan 8.280 nan 0.000 0.521 456 Q N 0.480 119.894 119.800 -0.643 0.000 2.322 456 Q HA -0.023 4.838 4.340 0.868 0.000 0.203 456 Q C 0.027 175.693 176.000 -0.556 0.000 0.923 456 Q CA 0.470 55.838 55.803 -0.725 0.000 0.949 456 Q CB 0.142 28.236 28.738 -1.075 0.000 1.039 456 Q HN 0.599 nan 8.270 nan 0.000 0.496 457 Q N -0.689 118.851 119.800 -0.434 0.000 2.494 457 Q HA -0.199 4.661 4.340 0.868 0.000 0.272 457 Q C -0.485 175.374 176.000 -0.235 0.000 1.145 457 Q CA 0.748 56.379 55.803 -0.287 0.000 0.943 457 Q CB -2.290 26.306 28.738 -0.236 0.000 1.338 457 Q HN 0.449 nan 8.270 nan 0.000 0.492 458 I N 1.249 121.642 120.570 -0.294 0.000 2.359 458 I HA 0.155 4.845 4.170 0.868 0.000 0.294 458 I C 0.878 176.940 176.117 -0.092 0.000 0.987 458 I CA -0.586 60.609 61.300 -0.175 0.000 1.225 458 I CB 1.268 39.069 38.000 -0.331 0.000 1.366 458 I HN -0.178 nan 8.210 nan 0.000 0.466 459 E N 5.011 125.230 120.200 0.031 0.000 2.257 459 E HA -0.012 4.858 4.350 0.868 0.000 0.278 459 E C 0.514 177.195 176.600 0.135 0.000 1.049 459 E CA 0.012 56.456 56.400 0.074 0.000 0.876 459 E CB 0.693 30.445 29.700 0.085 0.000 1.035 459 E HN 0.494 nan 8.360 nan 0.000 0.419 460 F N 4.714 124.663 119.950 -0.001 0.000 2.065 460 F HA -0.281 4.765 4.527 0.865 0.000 0.298 460 F C 1.644 177.538 175.800 0.156 0.000 1.112 460 F CA 1.467 59.494 58.000 0.045 0.000 1.212 460 F CB 0.037 39.028 39.000 -0.015 0.000 0.975 460 F HN 0.415 nan 8.300 nan 0.000 0.476 461 I N 0.362 120.931 120.570 -0.000 0.000 2.208 461 I HA -0.283 4.408 4.170 0.868 0.000 0.245 461 I C 2.339 178.430 176.117 -0.042 0.000 1.097 461 I CA 1.814 63.063 61.300 -0.085 0.000 1.363 461 I CB -2.111 35.930 38.000 0.068 0.000 1.051 461 I HN 0.226 nan 8.210 nan 0.000 0.413 462 T N 1.295 115.890 114.554 0.069 0.000 2.652 462 T HA -0.222 4.649 4.350 0.868 0.000 0.267 462 T C 1.804 176.650 174.700 0.244 0.000 1.039 462 T CA 1.542 63.738 62.100 0.160 0.000 1.153 462 T CB -0.610 68.392 68.868 0.224 0.000 0.863 462 T HN 0.254 nan 8.240 nan 0.000 0.428 463 F N 1.466 121.439 119.950 0.039 0.000 2.095 463 F HA -0.091 4.966 4.527 0.883 0.000 0.298 463 F C 2.018 177.742 175.800 -0.127 0.000 1.104 463 F CA 0.916 58.806 58.000 -0.182 0.000 1.232 463 F CB -0.493 38.276 39.000 -0.385 0.000 0.987 463 F HN 0.024 nan 8.300 nan 0.000 0.475 464 L N 0.593 121.720 121.223 -0.159 0.000 2.046 464 L HA 0.010 4.871 4.340 0.868 0.000 0.208 464 L C 2.532 179.315 176.870 -0.144 0.000 1.077 464 L CA 2.144 56.852 54.840 -0.219 0.000 0.747 464 L CB -1.544 40.245 42.059 -0.450 0.000 0.896 464 L HN 0.223 nan 8.230 nan 0.000 0.432 465 G N -1.121 107.626 108.800 -0.087 0.000 2.446 465 G HA2 -0.293 4.188 3.960 0.868 0.000 0.217 465 G HA3 -0.293 4.188 3.960 0.868 0.000 0.217 465 G C 1.604 176.497 174.900 -0.012 0.000 1.168 465 G CA 0.889 45.973 45.100 -0.026 0.000 0.771 465 G HN 0.620 nan 8.290 nan 0.000 0.551 466 A N 0.298 123.116 122.820 -0.004 0.000 1.902 466 A HA 0.080 4.921 4.320 0.868 0.000 0.217 466 A C 2.365 179.914 177.584 -0.058 0.000 1.181 466 A CA 1.672 53.725 52.037 0.026 0.000 0.623 466 A CB -0.454 18.675 19.000 0.215 0.000 0.818 466 A HN 0.446 nan 8.150 nan 0.000 0.443 467 L N 0.033 121.099 121.223 -0.261 0.000 2.083 467 L HA -0.128 4.733 4.340 0.868 0.000 0.209 467 L C 2.279 179.181 176.870 0.053 0.000 1.083 467 L CA 2.551 57.275 54.840 -0.194 0.000 0.752 467 L CB -0.515 41.326 42.059 -0.364 0.000 0.899 467 L HN 0.483 nan 8.230 nan 0.000 0.433 468 K N -0.982 119.427 120.400 0.015 0.000 1.991 468 K HA -0.185 4.656 4.320 0.868 0.000 0.212 468 K C 2.052 178.691 176.600 0.065 0.000 1.049 468 K CA 2.010 58.321 56.287 0.041 0.000 0.932 468 K CB -0.217 32.287 32.500 0.008 0.000 0.717 468 K HN 0.385 nan 8.250 nan 0.000 0.441 469 S N 0.474 116.216 115.700 0.070 0.000 2.368 469 S HA -0.131 4.860 4.470 0.868 0.000 0.225 469 S C 1.541 176.209 174.600 0.113 0.000 1.030 469 S CA 1.187 59.432 58.200 0.075 0.000 0.999 469 S CB -0.484 62.761 63.200 0.074 0.000 0.844 469 S HN 0.385 nan 8.310 nan 0.000 0.459 470 F N 2.537 122.483 119.950 -0.006 0.000 2.065 470 F HA -0.145 4.905 4.527 0.872 0.000 0.298 470 F C 1.774 177.592 175.800 0.029 0.000 1.112 470 F CA 1.447 59.448 58.000 0.002 0.000 1.212 470 F CB -0.491 38.489 39.000 -0.035 0.000 0.975 470 F HN 0.098 nan 8.300 nan 0.000 0.476 471 L N -0.246 121.008 121.223 0.052 0.000 2.291 471 L HA -0.148 4.713 4.340 0.868 0.000 0.214 471 L C 2.210 179.052 176.870 -0.048 0.000 1.120 471 L CA 1.020 55.853 54.840 -0.011 0.000 0.799 471 L CB -0.596 41.575 42.059 0.187 0.000 0.925 471 L HN 0.090 nan 8.230 nan 0.000 0.446 472 K N 0.281 120.665 120.400 -0.027 0.000 2.366 472 K HA 0.050 4.891 4.320 0.868 0.000 0.198 472 K C 1.161 177.723 176.600 -0.063 0.000 1.044 472 K CA 0.611 56.878 56.287 -0.033 0.000 0.973 472 K CB 0.017 32.511 32.500 -0.009 0.000 0.767 472 K HN 0.370 nan 8.250 nan 0.000 0.475 473 G N 3.058 111.796 108.800 -0.104 0.000 2.273 473 G HA2 -0.282 4.199 3.960 0.868 0.000 0.280 473 G HA3 -0.282 4.199 3.960 0.868 0.000 0.280 473 G C 0.158 175.028 174.900 -0.052 0.000 1.047 473 G CA 0.640 45.671 45.100 -0.115 0.000 0.869 473 G HN 0.421 nan 8.290 nan 0.000 0.502 474 T N -0.867 113.676 114.554 -0.018 0.000 2.884 474 T HA 0.545 5.416 4.350 0.868 0.000 0.298 474 T C -1.718 172.990 174.700 0.014 0.000 0.998 474 T CA -1.376 60.725 62.100 0.001 0.000 1.124 474 T CB 1.651 70.527 68.868 0.013 0.000 0.931 474 T HN 0.095 nan 8.240 nan 0.000 0.531 475 P HA 0.038 nan 4.420 nan 0.000 0.263 475 P C 0.415 177.736 177.300 0.035 0.000 1.175 475 P CA 0.245 63.356 63.100 0.019 0.000 0.761 475 P CB 0.156 31.864 31.700 0.012 0.000 0.794 476 K N 0.272 120.701 120.400 0.049 0.000 3.529 476 K HA -0.213 4.628 4.320 0.868 0.000 0.313 476 K C 0.494 177.137 176.600 0.072 0.000 1.316 476 K CA 1.190 57.514 56.287 0.061 0.000 0.988 476 K CB -0.928 31.601 32.500 0.048 0.000 1.252 476 K HN 0.440 nan 8.250 nan 0.000 0.438 477 K N 0.175 120.623 120.400 0.079 0.000 2.536 477 K HA 0.150 4.991 4.320 0.868 0.000 0.203 477 K C 0.403 177.104 176.600 0.168 0.000 1.063 477 K CA -0.040 56.312 56.287 0.109 0.000 1.063 477 K CB 0.465 33.017 32.500 0.087 0.000 0.843 477 K HN 0.111 nan 8.250 nan 0.000 0.521 478 N N 0.367 119.154 118.700 0.144 0.000 2.398 478 N HA -0.037 5.224 4.740 0.868 0.000 0.188 478 N C -0.805 174.871 175.510 0.277 0.000 1.122 478 N CA 0.094 53.220 53.050 0.126 0.000 0.866 478 N CB 0.303 38.817 38.487 0.045 0.000 0.970 478 N HN 0.094 nan 8.380 nan 0.000 0.462 479 C N 0.766 120.267 119.300 0.335 0.000 2.442 479 C HA 0.525 5.505 4.460 0.868 0.000 0.335 479 C C -0.913 174.196 174.990 0.199 0.000 1.134 479 C CA -1.150 58.071 59.018 0.338 0.000 1.344 479 C CB -0.774 27.135 27.740 0.282 0.000 1.956 479 C HN 0.190 nan 8.230 nan 0.000 0.438 480 L N 6.407 127.650 121.223 0.033 0.000 2.307 480 L HA 0.772 5.633 4.340 0.868 0.000 0.284 480 L C -0.706 176.028 176.870 -0.228 0.000 1.023 480 L CA -0.358 54.328 54.840 -0.257 0.000 0.810 480 L CB 1.813 43.313 42.059 -0.933 0.000 1.231 480 L HN 0.493 nan 8.230 nan 0.000 0.423 481 V N 4.005 123.878 119.914 -0.068 0.000 2.487 481 V HA 0.420 5.060 4.120 0.868 0.000 0.298 481 V C -0.765 175.479 176.094 0.249 0.000 1.028 481 V CA -0.596 61.703 62.300 -0.002 0.000 0.860 481 V CB 1.757 33.598 31.823 0.030 0.000 0.991 481 V HN 0.361 nan 8.190 nan 0.000 0.427 482 F N 3.155 123.203 119.950 0.164 0.000 2.388 482 F HA 0.535 5.592 4.527 0.883 0.000 0.358 482 F C 0.286 176.136 175.800 0.083 0.000 1.122 482 F CA -1.251 56.851 58.000 0.170 0.000 1.056 482 F CB 1.262 40.194 39.000 -0.114 0.000 1.155 482 F HN 0.482 nan 8.300 nan 0.000 0.461 483 C N 3.004 122.529 119.300 0.375 0.000 2.345 483 C HA 0.966 5.947 4.460 0.868 0.000 0.323 483 C C 0.093 175.251 174.990 0.279 0.000 1.276 483 C CA 0.159 59.314 59.018 0.229 0.000 1.543 483 C CB 0.076 27.851 27.740 0.059 0.000 2.211 483 C HN 1.073 nan 8.230 nan 0.000 0.493 484 G N 5.709 114.637 108.800 0.213 0.000 2.338 484 G HA2 0.433 4.913 3.960 0.868 0.000 0.295 484 G HA3 0.433 4.913 3.960 0.868 0.000 0.295 484 G C -3.532 171.470 174.900 0.170 0.000 1.461 484 G CA -0.697 44.533 45.100 0.217 0.000 0.817 484 G HN 0.450 nan 8.290 nan 0.000 0.556 485 P HA 0.288 nan 4.420 nan 0.000 0.268 485 P C 1.050 178.435 177.300 0.141 0.000 1.208 485 P CA 0.748 63.932 63.100 0.140 0.000 0.777 485 P CB 0.841 32.623 31.700 0.137 0.000 0.875 486 A N 3.007 125.898 122.820 0.118 0.000 2.076 486 A HA -0.213 4.628 4.320 0.868 0.000 0.220 486 A C 1.619 179.281 177.584 0.130 0.000 1.160 486 A CA 1.838 53.940 52.037 0.109 0.000 0.653 486 A CB -1.416 17.634 19.000 0.085 0.000 0.801 486 A HN 0.802 nan 8.150 nan 0.000 0.455 487 N N -0.688 118.105 118.700 0.155 0.000 2.461 487 N HA -0.105 5.155 4.740 0.868 0.000 0.188 487 N C 1.246 176.925 175.510 0.281 0.000 1.134 487 N CA 1.129 54.297 53.050 0.196 0.000 0.878 487 N CB -0.452 38.146 38.487 0.185 0.000 0.972 487 N HN 0.443 nan 8.380 nan 0.000 0.456 488 T N -3.378 111.349 114.554 0.288 0.000 3.055 488 T HA 0.180 5.051 4.350 0.868 0.000 0.265 488 T C 1.680 176.715 174.700 0.559 0.000 1.111 488 T CA 0.660 63.009 62.100 0.414 0.000 1.118 488 T CB -0.354 68.739 68.868 0.376 0.000 0.909 488 T HN 0.378 nan 8.240 nan 0.000 0.501 489 G N 2.581 111.578 108.800 0.327 0.000 2.153 489 G HA2 -0.378 4.103 3.960 0.868 0.000 0.252 489 G HA3 -0.378 4.103 3.960 0.868 0.000 0.252 489 G C 0.771 175.848 174.900 0.295 0.000 0.994 489 G CA 0.750 45.951 45.100 0.168 0.000 0.698 489 G HN 0.816 nan 8.290 nan 0.000 0.521 490 K N -0.261 120.248 120.400 0.181 0.000 2.103 490 K HA -0.013 4.828 4.320 0.868 0.000 0.207 490 K C 2.253 178.932 176.600 0.131 0.000 1.048 490 K CA 1.887 58.109 56.287 -0.107 0.000 0.930 490 K CB -0.380 31.864 32.500 -0.427 0.000 0.716 490 K HN 0.255 nan 8.250 nan 0.000 0.444 491 S N 0.465 116.249 115.700 0.139 0.000 2.371 491 S HA -0.135 4.856 4.470 0.868 0.000 0.224 491 S C 1.671 176.381 174.600 0.184 0.000 1.029 491 S CA 0.959 59.250 58.200 0.151 0.000 0.978 491 S CB -0.482 62.782 63.200 0.108 0.000 0.833 491 S HN 0.481 nan 8.310 nan 0.000 0.466 492 Y N 1.533 121.856 120.300 0.038 0.000 2.145 492 Y HA -0.180 4.886 4.550 0.860 0.000 0.286 492 Y C 1.977 177.958 175.900 0.135 0.000 1.145 492 Y CA 1.366 59.465 58.100 -0.002 0.000 1.148 492 Y CB -0.700 37.620 38.460 -0.233 0.000 0.981 492 Y HN 0.248 nan 8.280 nan 0.000 0.507 493 F N 0.694 120.602 119.950 -0.071 0.000 2.075 493 F HA -0.037 5.024 4.527 0.890 0.000 0.297 493 F C 2.444 178.378 175.800 0.223 0.000 1.113 493 F CA 2.066 60.064 58.000 -0.003 0.000 1.218 493 F CB -1.017 38.108 39.000 0.208 0.000 0.984 493 F HN 0.079 nan 8.300 nan 0.000 0.472 494 G N -0.062 108.927 108.800 0.314 0.000 2.421 494 G HA2 -0.320 4.161 3.960 0.868 0.000 0.216 494 G HA3 -0.320 4.161 3.960 0.868 0.000 0.216 494 G C 1.584 176.576 174.900 0.154 0.000 1.171 494 G CA 1.023 46.302 45.100 0.299 0.000 0.775 494 G HN 0.377 nan 8.290 nan 0.000 0.543 495 M N 2.078 121.745 119.600 0.111 0.000 2.213 495 M HA -0.046 4.955 4.480 0.868 0.000 0.263 495 M C 2.792 179.136 176.300 0.074 0.000 1.062 495 M CA 1.761 57.116 55.300 0.091 0.000 1.105 495 M CB -0.321 32.336 32.600 0.096 0.000 1.385 495 M HN 0.348 nan 8.290 nan 0.000 0.417 496 S N -0.597 115.104 115.700 0.001 0.000 2.382 496 S HA -0.192 4.799 4.470 0.868 0.000 0.228 496 S C 1.973 176.633 174.600 0.099 0.000 1.027 496 S CA 1.245 59.477 58.200 0.054 0.000 0.991 496 S CB -1.280 61.898 63.200 -0.037 0.000 0.823 496 S HN 0.553 nan 8.310 nan 0.000 0.469 497 F N 2.473 122.284 119.950 -0.232 0.000 2.146 497 F HA 0.062 5.110 4.527 0.868 0.000 0.298 497 F C 2.007 177.687 175.800 -0.200 0.000 1.096 497 F CA 1.007 58.617 58.000 -0.650 0.000 1.275 497 F CB -0.265 38.297 39.000 -0.730 0.000 1.008 497 F HN 0.121 nan 8.300 nan 0.000 0.480 498 I N -0.005 120.526 120.570 -0.065 0.000 2.226 498 I HA -0.301 4.390 4.170 0.868 0.000 0.245 498 I C 2.413 178.485 176.117 -0.075 0.000 1.100 498 I CA 1.849 63.105 61.300 -0.074 0.000 1.374 498 I CB -1.750 36.279 38.000 0.048 0.000 1.057 498 I HN 0.290 nan 8.210 nan 0.000 0.413 499 H N 0.582 119.610 119.070 -0.071 0.000 2.319 499 H HA -0.281 4.797 4.556 0.869 0.000 0.299 499 H C 2.243 177.526 175.328 -0.075 0.000 1.092 499 H CA 2.286 58.312 56.048 -0.036 0.000 1.302 499 H CB -0.264 29.514 29.762 0.028 0.000 1.373 499 H HN 0.180 nan 8.280 nan 0.000 0.497 500 F N 0.676 120.604 119.950 -0.037 0.000 2.065 500 F HA -0.222 4.828 4.527 0.872 0.000 0.298 500 F C 2.190 177.804 175.800 -0.310 0.000 1.112 500 F CA 1.930 59.835 58.000 -0.159 0.000 1.212 500 F CB -0.563 38.248 39.000 -0.315 0.000 0.975 500 F HN 0.267 nan 8.300 nan 0.000 0.476 501 I N 0.439 120.599 120.570 -0.683 0.000 3.684 501 I HA -0.034 4.657 4.170 0.868 0.000 0.304 501 I C 0.842 176.860 176.117 -0.165 0.000 1.278 501 I CA 0.540 61.447 61.300 -0.654 0.000 1.272 501 I CB -0.489 37.148 38.000 -0.604 0.000 1.029 501 I HN 0.407 nan 8.210 nan 0.000 0.458 502 Q N 1.033 120.720 119.800 -0.188 0.000 2.452 502 Q HA -0.160 4.700 4.340 0.868 0.000 0.318 502 Q C 0.130 176.145 176.000 0.024 0.000 1.386 502 Q CA 0.246 56.021 55.803 -0.048 0.000 0.872 502 Q CB -1.323 27.453 28.738 0.063 0.000 1.151 502 Q HN 0.647 nan 8.270 nan 0.000 0.417 503 G N -0.101 108.672 108.800 -0.045 0.000 2.557 503 G HA2 0.724 5.205 3.960 0.868 0.000 0.292 503 G HA3 0.724 5.205 3.960 0.868 0.000 0.292 503 G C -0.575 174.307 174.900 -0.030 0.000 1.237 503 G CA -0.020 45.056 45.100 -0.039 0.000 0.978 503 G HN 0.547 nan 8.290 nan 0.000 0.498 504 A N -0.893 121.911 122.820 -0.027 0.000 2.312 504 A HA 0.639 5.479 4.320 0.868 0.000 0.326 504 A C -0.402 177.190 177.584 0.014 0.000 1.172 504 A CA -0.448 51.579 52.037 -0.017 0.000 0.821 504 A CB 1.459 20.436 19.000 -0.039 0.000 1.166 504 A HN 0.764 nan 8.150 nan 0.000 0.493 505 V N 3.757 123.685 119.914 0.024 0.000 2.407 505 V HA 0.380 5.020 4.120 0.868 0.000 0.278 505 V C 0.143 176.273 176.094 0.060 0.000 1.037 505 V CA -0.168 62.160 62.300 0.048 0.000 0.900 505 V CB 0.743 32.594 31.823 0.046 0.000 0.983 505 V HN 0.741 nan 8.190 nan 0.000 0.459 506 I N 1.625 122.255 120.570 0.100 0.000 2.525 506 I HA 0.728 5.419 4.170 0.868 0.000 0.301 506 I C 0.055 176.302 176.117 0.217 0.000 0.992 506 I CA -0.267 61.133 61.300 0.167 0.000 1.162 506 I CB 1.961 40.076 38.000 0.192 0.000 1.332 506 I HN 0.480 nan 8.210 nan 0.000 0.458 507 S N 4.788 120.620 115.700 0.221 0.000 2.498 507 S HA 0.424 5.415 4.470 0.868 0.000 0.324 507 S C -0.604 173.953 174.600 -0.072 0.000 1.071 507 S CA -0.579 57.670 58.200 0.082 0.000 1.113 507 S CB 0.261 63.471 63.200 0.017 0.000 0.976 507 S HN 0.476 nan 8.310 nan 0.000 0.462 508 F N 6.115 125.774 119.950 -0.485 0.000 2.578 508 F HA 0.404 5.452 4.527 0.869 0.000 0.376 508 F C -0.489 174.697 175.800 -1.024 0.000 1.085 508 F CA 0.239 57.493 58.000 -1.243 0.000 1.260 508 F CB 0.446 38.932 39.000 -0.857 0.000 1.095 508 F HN 0.272 nan 8.300 nan 0.000 0.573 509 V N 5.915 124.424 119.914 -2.342 0.000 2.577 509 V HA 0.171 4.811 4.120 0.868 0.000 0.303 509 V C -0.494 174.456 176.094 -1.907 0.000 1.042 509 V CA -1.245 60.103 62.300 -1.587 0.000 0.872 509 V CB 1.644 32.988 31.823 -0.798 0.000 0.998 509 V HN 0.727 nan 8.190 nan 0.000 0.423 510 N N 3.242 121.142 118.700 -1.333 0.000 2.427 510 N HA 0.321 5.581 4.740 0.868 0.000 0.269 510 N C -0.339 174.985 175.510 -0.309 0.000 1.235 510 N CA 0.766 53.407 53.050 -0.682 0.000 0.934 510 N CB 0.640 38.998 38.487 -0.216 0.000 1.121 510 N HN 0.853 nan 8.380 nan 0.000 0.480 511 S N 0.982 116.586 115.700 -0.159 0.000 2.688 511 S HA 0.511 5.502 4.470 0.868 0.000 0.275 511 S C 0.473 175.052 174.600 -0.034 0.000 1.175 511 S CA -0.140 58.055 58.200 -0.009 0.000 0.818 511 S CB 0.438 63.730 63.200 0.153 0.000 1.157 511 S HN 0.584 nan 8.310 nan 0.000 0.482 512 T N -0.863 113.604 114.554 -0.146 0.000 3.003 512 T HA 0.357 5.228 4.350 0.868 0.000 0.261 512 T C 0.676 175.110 174.700 -0.443 0.000 1.003 512 T CA 0.559 62.333 62.100 -0.544 0.000 0.917 512 T CB -0.287 68.433 68.868 -0.247 0.000 1.084 512 T HN 0.761 nan 8.240 nan 0.000 0.522 513 S N 0.500 116.136 115.700 -0.107 0.000 2.747 513 S HA 0.453 5.444 4.470 0.868 0.000 0.300 513 S C 0.064 174.648 174.600 -0.027 0.000 1.121 513 S CA -0.897 57.269 58.200 -0.057 0.000 0.995 513 S CB 0.739 64.012 63.200 0.123 0.000 1.113 513 S HN 0.305 nan 8.310 nan 0.000 0.547 514 H N 0.643 119.780 119.070 0.112 0.000 2.505 514 H HA 0.172 5.248 4.556 0.867 0.000 0.289 514 H C 1.086 176.261 175.328 -0.256 0.000 1.052 514 H CA 0.042 56.014 56.048 -0.127 0.000 1.156 514 H CB -0.413 29.263 29.762 -0.144 0.000 1.507 514 H HN 0.793 nan 8.280 nan 0.000 0.548 515 F N 0.580 120.519 119.950 -0.019 0.000 2.161 515 F HA -0.208 4.841 4.527 0.869 0.000 0.300 515 F C 2.211 178.000 175.800 -0.018 0.000 1.089 515 F CA 0.651 58.646 58.000 -0.009 0.000 1.282 515 F CB -0.836 38.183 39.000 0.032 0.000 1.010 515 F HN 0.147 nan 8.300 nan 0.000 0.485 516 W N 1.421 121.940 121.300 -1.301 0.000 2.699 516 W HA 0.103 5.283 4.660 0.867 0.000 0.249 516 W C 0.908 177.194 176.519 -0.387 0.000 1.280 516 W CA 0.175 56.940 57.345 -0.967 0.000 1.345 516 W CB -1.321 27.462 29.460 -1.127 0.000 1.128 516 W HN 0.182 nan 8.180 nan 0.000 0.642 517 L N 1.153 121.849 121.223 -0.879 0.000 2.610 517 L HA -0.036 4.824 4.340 0.868 0.000 0.232 517 L C 2.674 179.358 176.870 -0.310 0.000 1.149 517 L CA 0.460 54.895 54.840 -0.675 0.000 0.872 517 L CB -0.589 41.048 42.059 -0.703 0.000 0.992 517 L HN -0.072 nan 8.230 nan 0.000 0.447 518 E N 1.380 121.456 120.200 -0.207 0.000 2.086 518 E HA -0.226 4.645 4.350 0.868 0.000 0.200 518 E C -0.433 176.114 176.600 -0.089 0.000 1.012 518 E CA 1.735 58.072 56.400 -0.104 0.000 0.812 518 E CB -0.980 28.702 29.700 -0.031 0.000 0.743 518 E HN 0.348 nan 8.360 nan 0.000 0.453 519 P HA -0.137 nan 4.420 nan 0.000 0.222 519 P C 1.389 178.640 177.300 -0.083 0.000 1.142 519 P CA 0.950 64.015 63.100 -0.058 0.000 0.788 519 P CB -0.136 31.548 31.700 -0.026 0.000 0.767 520 L N -1.760 119.394 121.223 -0.114 0.000 2.179 520 L HA -0.095 4.766 4.340 0.868 0.000 0.208 520 L C 2.108 178.897 176.870 -0.136 0.000 1.096 520 L CA 1.369 56.132 54.840 -0.128 0.000 0.779 520 L CB -1.526 40.438 42.059 -0.159 0.000 0.922 520 L HN 0.007 nan 8.230 nan 0.000 0.443 521 T N 0.210 114.686 114.554 -0.130 0.000 2.751 521 T HA -0.217 4.653 4.350 0.868 0.000 0.268 521 T C 0.864 175.484 174.700 -0.133 0.000 1.045 521 T CA 1.968 63.993 62.100 -0.124 0.000 1.142 521 T CB -0.387 68.421 68.868 -0.101 0.000 0.851 521 T HN 0.586 nan 8.240 nan 0.000 0.474 522 D N -0.910 119.406 120.400 -0.140 0.000 2.503 522 D HA 0.209 5.370 4.640 0.868 0.000 0.218 522 D C 0.463 176.626 176.300 -0.227 0.000 1.183 522 D CA -0.269 53.632 54.000 -0.165 0.000 0.827 522 D CB 0.064 40.783 40.800 -0.135 0.000 1.034 522 D HN 0.153 nan 8.370 nan 0.000 0.510 523 T N -0.456 113.968 114.554 -0.217 0.000 2.943 523 T HA 0.227 5.098 4.350 0.868 0.000 0.284 523 T C 0.925 175.441 174.700 -0.307 0.000 1.015 523 T CA -0.611 61.333 62.100 -0.259 0.000 1.042 523 T CB 1.218 69.986 68.868 -0.167 0.000 1.055 523 T HN -0.265 nan 8.240 nan 0.000 0.500 524 K N 1.283 121.450 120.400 -0.389 0.000 2.137 524 K HA 0.212 5.053 4.320 0.868 0.000 0.202 524 K C 0.140 176.623 176.600 -0.195 0.000 1.052 524 K CA 0.746 56.821 56.287 -0.354 0.000 0.961 524 K CB 0.256 32.448 32.500 -0.513 0.000 0.741 524 K HN 0.414 nan 8.250 nan 0.000 0.452 525 V N 0.603 120.444 119.914 -0.123 0.000 2.733 525 V HA 0.484 5.124 4.120 0.868 0.000 0.306 525 V C -0.828 175.272 176.094 0.009 0.000 1.084 525 V CA -1.295 60.991 62.300 -0.023 0.000 0.905 525 V CB 1.783 33.688 31.823 0.136 0.000 1.010 525 V HN 0.177 nan 8.190 nan 0.000 0.424 526 A N 4.952 127.797 122.820 0.042 0.000 2.294 526 A HA 0.991 5.831 4.320 0.868 0.000 0.330 526 A C -0.592 177.066 177.584 0.123 0.000 1.133 526 A CA -0.632 51.441 52.037 0.061 0.000 0.836 526 A CB 1.637 20.658 19.000 0.035 0.000 1.190 526 A HN 0.945 nan 8.150 nan 0.000 0.492 527 M N 1.838 121.497 119.600 0.098 0.000 2.395 527 M HA 0.629 5.629 4.480 0.868 0.000 0.307 527 M C -2.052 174.296 176.300 0.080 0.000 1.091 527 M CA -0.615 54.739 55.300 0.089 0.000 0.919 527 M CB 1.619 34.267 32.600 0.080 0.000 1.662 527 M HN 0.684 nan 8.290 nan 0.000 0.440 528 L N 4.255 125.509 121.223 0.051 0.000 2.319 528 L HA 0.490 5.351 4.340 0.868 0.000 0.281 528 L C -1.318 175.521 176.870 -0.051 0.000 1.005 528 L CA -0.485 54.369 54.840 0.023 0.000 0.828 528 L CB 1.311 43.385 42.059 0.025 0.000 1.227 528 L HN 0.686 nan 8.230 nan 0.000 0.415 529 D N 3.478 123.862 120.400 -0.027 0.000 2.210 529 D HA 0.152 5.312 4.640 0.868 0.000 0.249 529 D C -0.206 176.053 176.300 -0.068 0.000 1.078 529 D CA 0.484 54.469 54.000 -0.026 0.000 0.875 529 D CB 1.066 41.874 40.800 0.014 0.000 1.175 529 D HN 0.539 nan 8.370 nan 0.000 0.440 530 D N 2.127 122.488 120.400 -0.065 0.000 2.812 530 D HA -0.197 4.964 4.640 0.868 0.000 0.237 530 D C -1.017 175.168 176.300 -0.192 0.000 1.162 530 D CA 0.753 54.706 54.000 -0.079 0.000 0.740 530 D CB -0.861 39.920 40.800 -0.033 0.000 1.000 530 D HN 0.479 nan 8.370 nan 0.000 0.416 531 A N 1.629 124.247 122.820 -0.337 0.000 2.492 531 A HA 0.496 5.337 4.320 0.868 0.000 0.254 531 A C 1.202 178.442 177.584 -0.573 0.000 1.091 531 A CA 0.521 52.143 52.037 -0.691 0.000 0.768 531 A CB 0.315 18.529 19.000 -1.310 0.000 1.028 531 A HN 0.522 nan 8.150 nan 0.000 0.498 532 T N -0.460 113.768 114.554 -0.544 0.000 2.862 532 T HA 0.395 5.266 4.350 0.868 0.000 0.276 532 T C 1.555 176.098 174.700 -0.262 0.000 0.974 532 T CA 0.201 62.140 62.100 -0.269 0.000 0.966 532 T CB 0.687 69.462 68.868 -0.154 0.000 1.072 532 T HN 1.073 nan 8.240 nan 0.000 0.538 533 T N -1.561 113.025 114.554 0.053 0.000 2.788 533 T HA -0.154 4.716 4.350 0.868 0.000 0.268 533 T C 1.873 176.679 174.700 0.177 0.000 1.044 533 T CA 1.871 64.140 62.100 0.282 0.000 1.139 533 T CB -1.580 67.572 68.868 0.473 0.000 0.867 533 T HN 0.656 nan 8.240 nan 0.000 0.454 534 T N 0.839 115.436 114.554 0.072 0.000 2.746 534 T HA -0.125 4.745 4.350 0.868 0.000 0.267 534 T C 2.246 176.856 174.700 -0.150 0.000 1.039 534 T CA 1.250 63.413 62.100 0.105 0.000 1.142 534 T CB -1.121 67.869 68.868 0.203 0.000 0.866 534 T HN 0.636 nan 8.240 nan 0.000 0.444 535 C N 0.062 118.908 119.300 -0.756 0.000 2.429 535 C HA -0.063 4.918 4.460 0.868 0.000 0.277 535 C C 2.418 177.057 174.990 -0.585 0.000 1.262 535 C CA 0.302 58.514 59.018 -1.342 0.000 1.733 535 C CB -1.599 25.168 27.740 -1.622 0.000 2.010 535 C HN 0.768 nan 8.230 nan 0.000 0.483 536 W N 0.399 121.365 121.300 -0.556 0.000 2.388 536 W HA -0.078 5.101 4.660 0.865 0.000 0.294 536 W C 2.686 178.779 176.519 -0.710 0.000 1.212 536 W CA 1.169 58.000 57.345 -0.858 0.000 1.271 536 W CB -0.653 27.779 29.460 -1.713 0.000 1.126 536 W HN 0.201 nan 8.180 nan 0.000 0.535 537 T N -0.304 114.227 114.554 -0.038 0.000 2.746 537 T HA -0.325 4.546 4.350 0.868 0.000 0.267 537 T C 1.310 176.240 174.700 0.383 0.000 1.039 537 T CA 1.663 63.996 62.100 0.388 0.000 1.142 537 T CB -0.780 68.418 68.868 0.550 0.000 0.866 537 T HN 0.225 nan 8.240 nan 0.000 0.444 538 Y N 0.677 121.161 120.300 0.308 0.000 2.165 538 Y HA -0.148 4.922 4.550 0.867 0.000 0.286 538 Y C 1.920 178.085 175.900 0.442 0.000 1.155 538 Y CA 1.225 59.605 58.100 0.466 0.000 1.164 538 Y CB -0.519 38.284 38.460 0.572 0.000 0.978 538 Y HN 0.209 nan 8.280 nan 0.000 0.513 539 F N 0.306 120.442 119.950 0.309 0.000 2.113 539 F HA -0.189 4.859 4.527 0.870 0.000 0.297 539 F C 2.369 178.242 175.800 0.122 0.000 1.103 539 F CA 1.743 59.889 58.000 0.244 0.000 1.248 539 F CB -0.531 38.657 39.000 0.313 0.000 0.999 539 F HN 0.098 nan 8.300 nan 0.000 0.475 540 D N -0.607 119.984 120.400 0.318 0.000 2.133 540 D HA -0.177 4.984 4.640 0.868 0.000 0.195 540 D C 1.991 178.306 176.300 0.025 0.000 0.997 540 D CA 2.088 56.243 54.000 0.259 0.000 0.840 540 D CB -0.078 40.983 40.800 0.434 0.000 0.947 540 D HN 0.138 nan 8.370 nan 0.000 0.452 541 T N -1.791 112.725 114.554 -0.062 0.000 2.901 541 T HA -0.025 4.846 4.350 0.868 0.000 0.252 541 T C 1.109 175.445 174.700 -0.608 0.000 1.035 541 T CA 0.816 62.679 62.100 -0.396 0.000 1.142 541 T CB -0.273 68.323 68.868 -0.452 0.000 0.869 541 T HN 0.225 nan 8.240 nan 0.000 0.442 542 Y N -0.280 119.809 120.300 -0.352 0.000 2.467 542 Y HA 0.402 5.472 4.550 0.867 0.000 0.250 542 Y C 1.475 177.214 175.900 -0.268 0.000 1.155 542 Y CA -0.168 57.672 58.100 -0.433 0.000 1.249 542 Y CB 0.403 38.340 38.460 -0.873 0.000 1.146 542 Y HN 0.039 nan 8.280 nan 0.000 0.524 543 M N -0.513 118.993 119.600 -0.156 0.000 2.576 543 M HA 0.224 5.225 4.480 0.868 0.000 0.322 543 M C 1.108 177.374 176.300 -0.057 0.000 1.184 543 M CA 0.190 55.401 55.300 -0.149 0.000 0.967 543 M CB -0.026 32.306 32.600 -0.446 0.000 1.372 543 M HN 0.265 nan 8.290 nan 0.000 0.509 544 R N 0.481 120.946 120.500 -0.058 0.000 2.073 544 R HA -0.105 4.755 4.340 0.868 0.000 0.234 544 R C 1.667 177.957 176.300 -0.017 0.000 1.134 544 R CA 1.323 57.405 56.100 -0.030 0.000 0.952 544 R CB -0.099 30.142 30.300 -0.098 0.000 0.850 544 R HN 0.372 nan 8.270 nan 0.000 0.433 545 N N 0.791 119.465 118.700 -0.043 0.000 2.084 545 N HA -0.139 5.121 4.740 0.868 0.000 0.190 545 N C 1.684 177.160 175.510 -0.057 0.000 1.030 545 N CA 1.590 54.610 53.050 -0.049 0.000 0.849 545 N CB -0.451 37.995 38.487 -0.070 0.000 1.012 545 N HN 0.222 nan 8.380 nan 0.000 0.423 546 A N 1.233 124.002 122.820 -0.084 0.000 1.883 546 A HA -0.092 4.749 4.320 0.868 0.000 0.217 546 A C 2.287 179.861 177.584 -0.017 0.000 1.186 546 A CA 1.110 53.096 52.037 -0.085 0.000 0.624 546 A CB -0.789 18.132 19.000 -0.131 0.000 0.822 546 A HN 0.259 nan 8.150 nan 0.000 0.444 547 L N -0.715 120.525 121.223 0.029 0.000 2.291 547 L HA -0.088 4.773 4.340 0.868 0.000 0.214 547 L C 1.116 178.019 176.870 0.054 0.000 1.120 547 L CA 0.910 55.798 54.840 0.080 0.000 0.799 547 L CB -0.528 41.615 42.059 0.139 0.000 0.925 547 L HN 0.280 nan 8.230 nan 0.000 0.446 548 D N 0.295 120.713 120.400 0.031 0.000 2.349 548 D HA 0.062 5.223 4.640 0.868 0.000 0.224 548 D C 1.582 177.884 176.300 0.003 0.000 1.029 548 D CA 0.881 54.895 54.000 0.023 0.000 0.879 548 D CB 0.419 41.231 40.800 0.020 0.000 0.906 548 D HN 0.348 nan 8.370 nan 0.000 0.528 549 G N 1.170 109.964 108.800 -0.010 0.000 2.153 549 G HA2 -0.286 4.195 3.960 0.868 0.000 0.252 549 G HA3 -0.286 4.195 3.960 0.868 0.000 0.252 549 G C 0.298 175.175 174.900 -0.038 0.000 0.994 549 G CA -0.173 44.911 45.100 -0.027 0.000 0.698 549 G HN 0.210 nan 8.290 nan 0.000 0.521 550 N N 0.996 119.672 118.700 -0.040 0.000 2.483 550 N HA 0.505 5.765 4.740 0.868 0.000 0.269 550 N C -2.459 173.009 175.510 -0.071 0.000 1.209 550 N CA -1.464 51.558 53.050 -0.047 0.000 0.969 550 N CB 0.698 39.161 38.487 -0.040 0.000 1.173 550 N HN 0.087 nan 8.380 nan 0.000 0.475 551 P HA 0.254 nan 4.420 nan 0.000 0.276 551 P C -0.396 176.836 177.300 -0.113 0.000 1.230 551 P CA -0.201 62.846 63.100 -0.088 0.000 0.776 551 P CB 0.469 32.127 31.700 -0.069 0.000 0.888 552 I N -0.949 119.526 120.570 -0.159 0.000 2.910 552 I HA 0.751 5.442 4.170 0.868 0.000 0.310 552 I C -0.360 175.641 176.117 -0.193 0.000 1.043 552 I CA -1.044 60.117 61.300 -0.232 0.000 1.053 552 I CB 2.421 40.174 38.000 -0.412 0.000 1.242 552 I HN 0.237 nan 8.210 nan 0.000 0.452 553 S N 2.921 118.515 115.700 -0.177 0.000 2.593 553 S HA 0.645 5.636 4.470 0.868 0.000 0.297 553 S C 0.211 174.788 174.600 -0.038 0.000 1.112 553 S CA -0.751 57.405 58.200 -0.073 0.000 1.043 553 S CB 2.089 65.289 63.200 0.000 0.000 1.054 553 S HN 0.730 nan 8.310 nan 0.000 0.516 554 I N 0.084 120.651 120.570 -0.005 0.000 3.565 554 I HA 0.159 4.849 4.170 0.868 0.000 0.287 554 I C 0.693 176.859 176.117 0.081 0.000 1.193 554 I CA 0.240 61.564 61.300 0.041 0.000 1.402 554 I CB -0.136 37.855 38.000 -0.015 0.000 1.284 554 I HN 0.810 nan 8.210 nan 0.000 0.454 562 I N 1.726 122.281 120.570 -0.025 0.000 2.404 562 I HA 0.435 5.126 4.170 0.868 0.000 0.293 562 I C 0.142 176.230 176.117 -0.049 0.000 0.992 562 I CA -0.528 60.751 61.300 -0.036 0.000 1.149 562 I CB 1.903 39.880 38.000 -0.039 0.000 1.315 562 I HN 0.706 nan 8.210 nan 0.000 0.446 563 Q N 5.119 124.889 119.800 -0.050 0.000 2.286 563 Q HA 0.318 5.179 4.340 0.868 0.000 0.267 563 Q C -0.992 174.961 176.000 -0.077 0.000 1.028 563 Q CA -0.200 55.565 55.803 -0.063 0.000 0.901 563 Q CB 1.280 29.986 28.738 -0.053 0.000 1.183 563 Q HN 0.397 nan 8.270 nan 0.000 0.392 564 L N 3.007 124.170 121.223 -0.099 0.000 2.362 564 L HA 0.386 5.247 4.340 0.868 0.000 0.275 564 L C -0.888 175.910 176.870 -0.120 0.000 0.998 564 L CA -0.420 54.353 54.840 -0.112 0.000 0.820 564 L CB 1.521 43.502 42.059 -0.129 0.000 1.270 564 L HN 0.327 nan 8.230 nan 0.000 0.415 565 K N 5.224 125.559 120.400 -0.108 0.000 2.315 565 K HA 0.137 4.977 4.320 0.868 0.000 0.291 565 K C -0.595 175.931 176.600 -0.124 0.000 1.074 565 K CA -0.378 55.844 56.287 -0.107 0.000 0.936 565 K CB 0.163 32.606 32.500 -0.093 0.000 1.049 565 K HN 0.855 nan 8.250 nan 0.000 0.471 566 C N 7.971 127.192 119.300 -0.132 0.000 2.590 566 C HA 0.152 5.133 4.460 0.868 0.000 0.411 566 C C -1.684 173.232 174.990 -0.124 0.000 1.420 566 C CA -1.545 57.391 59.018 -0.137 0.000 1.643 566 C CB -0.486 27.171 27.740 -0.137 0.000 2.528 566 C HN 0.691 nan 8.230 nan 0.000 0.606 567 P HA 0.274 nan 4.420 nan 0.000 0.274 567 P C -2.732 174.475 177.300 -0.155 0.000 1.256 567 P CA -1.374 61.634 63.100 -0.153 0.000 0.795 567 P CB -0.382 31.224 31.700 -0.157 0.000 1.038 568 P HA 0.137 nan 4.420 nan 0.000 0.263 568 P C -0.392 176.842 177.300 -0.110 0.000 1.195 568 P CA 0.885 63.725 63.100 -0.433 0.000 0.762 568 P CB -0.011 30.999 31.700 -1.150 0.000 0.799 569 I N 3.908 124.579 120.570 0.168 0.000 2.362 569 I HA 0.269 4.959 4.170 0.868 0.000 0.289 569 I C 0.007 176.381 176.117 0.427 0.000 0.994 569 I CA -1.054 60.420 61.300 0.291 0.000 1.158 569 I CB 1.415 39.580 38.000 0.275 0.000 1.315 569 I HN 0.157 nan 8.210 nan 0.000 0.451 570 L N 8.308 129.722 121.223 0.319 0.000 2.292 570 L HA 0.589 5.450 4.340 0.868 0.000 0.284 570 L C -1.087 175.753 176.870 -0.049 0.000 1.065 570 L CA 0.043 54.886 54.840 0.004 0.000 0.806 570 L CB 0.971 42.974 42.059 -0.094 0.000 1.175 570 L HN 0.411 nan 8.230 nan 0.000 0.431 571 L N 4.177 125.325 121.223 -0.127 0.000 2.354 571 L HA 0.676 5.537 4.340 0.868 0.000 0.269 571 L C 0.112 176.928 176.870 -0.091 0.000 1.005 571 L CA -0.228 54.549 54.840 -0.106 0.000 0.819 571 L CB 2.229 44.214 42.059 -0.124 0.000 1.311 571 L HN 0.530 nan 8.230 nan 0.000 0.423 572 T N 0.460 114.983 114.554 -0.051 0.000 2.856 572 T HA 0.749 5.619 4.350 0.868 0.000 0.283 572 T C -0.761 173.954 174.700 0.024 0.000 1.008 572 T CA -0.372 61.745 62.100 0.030 0.000 0.997 572 T CB 1.599 70.496 68.868 0.048 0.000 0.992 572 T HN 0.704 nan 8.240 nan 0.000 0.454 573 T N 1.378 115.991 114.554 0.098 0.000 2.827 573 T HA 0.341 5.211 4.350 0.868 0.000 0.328 573 T C -0.353 174.439 174.700 0.154 0.000 1.598 573 T CA -0.623 61.551 62.100 0.124 0.000 1.043 573 T CB 1.396 70.439 68.868 0.292 0.000 1.447 573 T HN 0.607 nan 8.240 nan 0.000 0.491 574 N N 1.638 120.429 118.700 0.152 0.000 2.184 574 N HA 0.229 5.490 4.740 0.868 0.000 0.206 574 N C -0.240 175.392 175.510 0.203 0.000 1.151 574 N CA -0.118 53.029 53.050 0.161 0.000 0.878 574 N CB 0.300 38.863 38.487 0.127 0.000 1.014 574 N HN 0.431 nan 8.380 nan 0.000 0.512 575 I N 1.800 122.532 120.570 0.270 0.000 2.371 575 I HA 0.118 4.808 4.170 0.868 0.000 0.282 575 I C -0.139 176.156 176.117 0.298 0.000 1.031 575 I CA -0.530 60.973 61.300 0.338 0.000 1.180 575 I CB 0.081 38.349 38.000 0.447 0.000 1.336 575 I HN 0.098 nan 8.210 nan 0.000 0.467 576 H N 8.698 127.853 119.070 0.142 0.000 3.145 576 H HA 0.077 5.152 4.556 0.866 0.000 0.288 576 H C -1.402 173.893 175.328 -0.055 0.000 0.969 576 H CA -0.678 55.388 56.048 0.030 0.000 1.444 576 H CB 1.017 30.806 29.762 0.046 0.000 1.500 576 H HN 0.349 nan 8.280 nan 0.000 0.552 577 P HA 0.082 nan 4.420 nan 0.000 0.245 577 P C 0.007 177.312 177.300 0.008 0.000 1.206 577 P CA 0.600 63.395 63.100 -0.507 0.000 0.781 577 P CB 0.659 31.297 31.700 -1.769 0.000 0.994 578 A N -0.675 122.264 122.820 0.197 0.000 2.631 578 A HA 0.272 5.112 4.320 0.868 0.000 0.294 578 A C 1.806 179.429 177.584 0.066 0.000 1.156 578 A CA -0.089 52.038 52.037 0.150 0.000 0.963 578 A CB -0.200 18.865 19.000 0.108 0.000 1.202 578 A HN -0.121 nan 8.150 nan 0.000 0.523 579 K N 0.831 121.258 120.400 0.044 0.000 1.991 579 K HA -0.054 4.787 4.320 0.868 0.000 0.212 579 K C -0.077 176.463 176.600 -0.101 0.000 1.049 579 K CA 2.281 58.484 56.287 -0.140 0.000 0.932 579 K CB 0.028 32.493 32.500 -0.058 0.000 0.717 579 K HN 0.407 nan 8.250 nan 0.000 0.441 583 W N 3.262 124.589 121.300 0.046 0.000 2.492 583 W HA 0.341 5.521 4.660 0.866 0.000 0.287 583 W C -2.294 174.258 176.519 0.055 0.000 1.008 583 W CA -1.579 55.819 57.345 0.089 0.000 1.557 583 W CB 1.129 30.652 29.460 0.105 0.000 1.419 583 W HN -0.071 nan 8.180 nan 0.000 0.408 584 P HA -0.204 nan 4.420 nan 0.000 0.217 584 P C 1.113 178.387 177.300 -0.043 0.000 1.151 584 P CA 1.630 64.718 63.100 -0.020 0.000 0.828 584 P CB 0.353 31.947 31.700 -0.176 0.000 0.788 585 Y N -0.569 119.796 120.300 0.109 0.000 2.293 585 Y HA -0.102 4.968 4.550 0.867 0.000 0.291 585 Y C 2.559 178.519 175.900 0.100 0.000 1.137 585 Y CA 0.552 58.706 58.100 0.090 0.000 1.202 585 Y CB -1.184 37.327 38.460 0.085 0.000 0.990 585 Y HN -0.142 nan 8.280 nan 0.000 0.537 586 L N 0.313 121.709 121.223 0.288 0.000 2.072 586 L HA -0.147 4.714 4.340 0.868 0.000 0.205 586 L C 2.101 179.031 176.870 0.100 0.000 1.079 586 L CA 1.624 56.582 54.840 0.196 0.000 0.752 586 L CB -0.672 41.495 42.059 0.180 0.000 0.906 586 L HN 0.175 nan 8.230 nan 0.000 0.436 587 E N -0.752 119.500 120.200 0.087 0.000 2.114 587 E HA -0.254 4.616 4.350 0.868 0.000 0.199 587 E C 1.874 178.488 176.600 0.024 0.000 1.008 587 E CA 1.750 58.173 56.400 0.038 0.000 0.810 587 E CB -0.206 29.511 29.700 0.028 0.000 0.739 587 E HN 0.644 nan 8.360 nan 0.000 0.456 588 S N -0.403 115.319 115.700 0.036 0.000 2.575 588 S HA 0.139 5.129 4.470 0.868 0.000 0.215 588 S C 1.339 175.967 174.600 0.046 0.000 0.966 588 S CA -0.164 58.054 58.200 0.029 0.000 0.911 588 S CB 0.287 63.500 63.200 0.021 0.000 0.780 588 S HN 0.107 nan 8.310 nan 0.000 0.514 589 R N 0.798 121.337 120.500 0.065 0.000 2.565 589 R HA 0.473 5.334 4.340 0.868 0.000 0.347 589 R C -0.207 176.147 176.300 0.090 0.000 1.010 589 R CA -0.034 56.117 56.100 0.086 0.000 1.126 589 R CB 0.513 30.884 30.300 0.118 0.000 1.331 589 R HN 0.594 nan 8.270 nan 0.000 0.552 590 I N -2.808 117.792 120.570 0.050 0.000 2.865 590 I HA 0.524 5.215 4.170 0.868 0.000 0.302 590 I C -0.456 175.656 176.117 -0.008 0.000 1.140 590 I CA -1.031 60.288 61.300 0.031 0.000 1.021 590 I CB 2.462 40.444 38.000 -0.031 0.000 1.233 590 I HN -0.195 nan 8.210 nan 0.000 0.427 591 T N 2.402 116.952 114.554 -0.007 0.000 2.792 591 T HA 0.729 5.599 4.350 0.868 0.000 0.280 591 T C -0.713 173.932 174.700 -0.092 0.000 0.990 591 T CA -0.569 61.489 62.100 -0.070 0.000 0.960 591 T CB 1.424 70.265 68.868 -0.046 0.000 0.939 591 T HN 0.507 nan 8.240 nan 0.000 0.439 592 V N 4.888 124.686 119.914 -0.193 0.000 2.417 592 V HA 0.545 5.186 4.120 0.868 0.000 0.291 592 V C -0.796 175.162 176.094 -0.226 0.000 1.024 592 V CA -0.830 61.383 62.300 -0.144 0.000 0.861 592 V CB 0.902 32.562 31.823 -0.273 0.000 0.985 592 V HN 0.892 nan 8.190 nan 0.000 0.436 593 F N 2.410 122.511 119.950 0.251 0.000 2.427 593 F HA 0.480 5.527 4.527 0.866 0.000 0.346 593 F C 0.705 176.691 175.800 0.309 0.000 1.120 593 F CA -0.514 57.649 58.000 0.272 0.000 1.033 593 F CB 1.402 40.636 39.000 0.391 0.000 1.126 593 F HN 0.453 nan 8.300 nan 0.000 0.462 594 E N 3.074 123.437 120.200 0.272 0.000 2.266 594 E HA 0.330 5.200 4.350 0.868 0.000 0.277 594 E C -1.310 175.360 176.600 0.117 0.000 1.018 594 E CA -0.464 56.092 56.400 0.259 0.000 0.840 594 E CB 1.253 31.053 29.700 0.166 0.000 1.082 594 E HN 0.427 nan 8.360 nan 0.000 0.395 595 F N 3.807 123.780 119.950 0.038 0.000 2.443 595 F HA 0.227 5.275 4.527 0.869 0.000 0.369 595 F C -1.520 174.280 175.800 -0.001 0.000 1.090 595 F CA -1.730 56.250 58.000 -0.034 0.000 1.129 595 F CB 1.432 40.433 39.000 0.001 0.000 1.367 595 F HN 0.391 nan 8.300 nan 0.000 0.465 596 P HA -0.034 nan 4.420 nan 0.000 0.221 596 P C -0.317 177.002 177.300 0.033 0.000 1.155 596 P CA 0.879 63.995 63.100 0.026 0.000 0.812 596 P CB 0.426 32.092 31.700 -0.056 0.000 0.801 597 N N 0.217 118.911 118.700 -0.010 0.000 2.443 597 N HA 0.380 5.641 4.740 0.868 0.000 0.295 597 N C -0.157 175.515 175.510 0.269 0.000 1.076 597 N CA -0.567 52.500 53.050 0.029 0.000 0.919 597 N CB 1.161 39.469 38.487 -0.298 0.000 1.176 597 N HN -0.024 nan 8.380 nan 0.000 0.487 598 A N 1.347 124.338 122.820 0.285 0.000 2.498 598 A HA 0.086 4.926 4.320 0.868 0.000 0.239 598 A C 0.006 177.849 177.584 0.433 0.000 1.068 598 A CA -0.215 52.026 52.037 0.340 0.000 0.766 598 A CB -0.424 18.734 19.000 0.263 0.000 1.003 598 A HN 0.612 nan 8.150 nan 0.000 0.497 599 F N 4.992 125.096 119.950 0.257 0.000 2.569 599 F HA 0.228 5.306 4.527 0.918 0.000 0.395 599 F C -1.565 174.134 175.800 -0.168 0.000 1.028 599 F CA -1.401 56.660 58.000 0.101 0.000 1.158 599 F CB 0.411 39.414 39.000 0.005 0.000 1.023 599 F HN 0.362 nan 8.300 nan 0.000 0.547 600 P HA 0.192 nan 4.420 nan 0.000 0.280 600 P C -1.285 175.485 177.300 -0.883 0.000 1.244 600 P CA 0.087 62.781 63.100 -0.677 0.000 0.784 600 P CB 0.604 31.756 31.700 -0.913 0.000 0.913 601 F N 1.766 121.572 119.950 -0.239 0.000 2.532 601 F HA 0.266 5.325 4.527 0.887 0.000 0.321 601 F C 0.996 176.698 175.800 -0.163 0.000 1.089 601 F CA -0.363 57.530 58.000 -0.178 0.000 0.926 601 F CB 1.424 40.385 39.000 -0.066 0.000 1.168 601 F HN 0.283 nan 8.300 nan 0.000 0.459 602 D N 1.543 121.959 120.400 0.028 0.000 2.478 602 D HA 0.143 5.303 4.640 0.868 0.000 0.274 602 D C 1.047 177.351 176.300 0.007 0.000 1.234 602 D CA -0.374 53.606 54.000 -0.033 0.000 1.069 602 D CB 0.488 41.239 40.800 -0.082 0.000 1.113 602 D HN 0.444 nan 8.370 nan 0.000 0.571 603 K N -1.105 119.286 120.400 -0.015 0.000 2.113 603 K HA -0.129 4.712 4.320 0.868 0.000 0.208 603 K C 0.428 177.025 176.600 -0.006 0.000 1.047 603 K CA 1.263 57.544 56.287 -0.010 0.000 0.928 603 K CB -0.141 32.349 32.500 -0.017 0.000 0.716 603 K HN 0.373 nan 8.250 nan 0.000 0.446 604 N N -0.605 118.093 118.700 -0.004 0.000 2.320 604 N HA 0.088 5.348 4.740 0.868 0.000 0.237 604 N C 0.367 175.877 175.510 -0.000 0.000 1.129 604 N CA 0.688 53.735 53.050 -0.005 0.000 0.854 604 N CB 1.104 39.588 38.487 -0.006 0.000 1.083 604 N HN 0.320 nan 8.380 nan 0.000 0.504 605 G N 0.691 109.496 108.800 0.009 0.000 2.168 605 G HA2 -0.289 4.191 3.960 0.868 0.000 0.257 605 G HA3 -0.289 4.191 3.960 0.868 0.000 0.257 605 G C -0.138 174.820 174.900 0.097 0.000 0.997 605 G CA -0.149 44.942 45.100 -0.014 0.000 0.708 605 G HN 0.329 nan 8.290 nan 0.000 0.520 606 N N 1.368 120.153 118.700 0.142 0.000 2.524 606 N HA 0.440 5.701 4.740 0.868 0.000 0.283 606 N C -2.379 173.269 175.510 0.230 0.000 1.142 606 N CA -1.494 51.656 53.050 0.166 0.000 0.984 606 N CB 1.319 39.834 38.487 0.046 0.000 1.155 606 N HN 0.120 nan 8.380 nan 0.000 0.467 607 P HA -0.002 nan 4.420 nan 0.000 0.268 607 P C 0.889 177.957 177.300 -0.386 0.000 1.204 607 P CA -0.119 62.806 63.100 -0.293 0.000 0.768 607 P CB 0.869 32.515 31.700 -0.090 0.000 0.842 608 V N 2.604 122.095 119.914 -0.705 0.000 2.427 608 V HA -0.156 4.485 4.120 0.868 0.000 0.248 608 V C 0.450 176.057 176.094 -0.811 0.000 1.051 608 V CA 1.762 63.571 62.300 -0.819 0.000 1.048 608 V CB -1.158 29.961 31.823 -1.174 0.000 0.666 608 V HN 0.463 nan 8.190 nan 0.000 0.456 609 Y N -0.277 119.775 120.300 -0.413 0.000 2.331 609 Y HA 0.581 5.568 4.550 0.730 0.000 0.334 609 Y C 0.038 175.870 175.900 -0.114 0.000 0.960 609 Y CA -1.578 56.360 58.100 -0.270 0.000 1.130 609 Y CB 0.798 39.069 38.460 -0.316 0.000 1.164 609 Y HN 0.121 nan 8.280 nan 0.000 0.458 610 E N 4.052 124.319 120.200 0.111 0.000 2.156 610 E HA 0.505 5.375 4.350 0.868 0.000 0.279 610 E C -1.146 175.532 176.600 0.130 0.000 0.965 610 E CA -0.729 55.774 56.400 0.172 0.000 0.789 610 E CB 1.891 31.659 29.700 0.114 0.000 1.098 610 E HN 0.475 nan 8.360 nan 0.000 0.397 611 I N 3.463 124.135 120.570 0.171 0.000 2.354 611 I HA 0.221 4.912 4.170 0.868 0.000 0.286 611 I C 0.026 176.137 176.117 -0.010 0.000 1.007 611 I CA -0.378 60.903 61.300 -0.032 0.000 1.167 611 I CB 0.766 38.700 38.000 -0.110 0.000 1.320 611 I HN 0.311 nan 8.210 nan 0.000 0.458 612 N N 3.338 122.043 118.700 0.008 0.000 2.457 612 N HA 0.288 5.549 4.740 0.868 0.000 0.290 612 N C 0.393 176.038 175.510 0.226 0.000 1.232 612 N CA -0.567 52.537 53.050 0.091 0.000 0.852 612 N CB 1.731 40.264 38.487 0.077 0.000 1.313 612 N HN 0.401 nan 8.380 nan 0.000 0.522 613 D N 0.740 121.274 120.400 0.224 0.000 2.117 613 D HA -0.078 5.082 4.640 0.868 0.000 0.197 613 D C 1.343 177.836 176.300 0.321 0.000 0.987 613 D CA 1.458 55.677 54.000 0.365 0.000 0.829 613 D CB 0.262 41.236 40.800 0.291 0.000 0.961 613 D HN 0.418 nan 8.370 nan 0.000 0.460 614 K N 0.197 120.717 120.400 0.200 0.000 2.057 614 K HA -0.094 4.747 4.320 0.868 0.000 0.207 614 K C 1.715 178.415 176.600 0.166 0.000 1.049 614 K CA 0.902 57.288 56.287 0.166 0.000 0.931 614 K CB -0.020 32.547 32.500 0.113 0.000 0.714 614 K HN 0.077 nan 8.250 nan 0.000 0.440 615 N N -0.032 118.740 118.700 0.121 0.000 2.216 615 N HA -0.130 5.131 4.740 0.868 0.000 0.183 615 N C 1.457 177.019 175.510 0.087 0.000 1.017 615 N CA 0.997 54.090 53.050 0.071 0.000 0.861 615 N CB -0.353 38.109 38.487 -0.041 0.000 0.986 615 N HN 0.292 nan 8.380 nan 0.000 0.428 616 W N 1.959 123.287 121.300 0.046 0.000 2.388 616 W HA -0.040 5.146 4.660 0.876 0.000 0.294 616 W C 2.437 178.889 176.519 -0.112 0.000 1.212 616 W CA 0.636 57.896 57.345 -0.143 0.000 1.271 616 W CB 0.006 29.097 29.460 -0.616 0.000 1.126 616 W HN 0.079 nan 8.180 nan 0.000 0.535 617 K N -0.197 120.348 120.400 0.243 0.000 2.026 617 K HA -0.207 4.634 4.320 0.868 0.000 0.208 617 K C 1.855 178.677 176.600 0.369 0.000 1.048 617 K CA 1.967 58.483 56.287 0.382 0.000 0.929 617 K CB -0.680 32.031 32.500 0.351 0.000 0.713 617 K HN 0.101 nan 8.250 nan 0.000 0.439 618 C N 0.419 119.897 119.300 0.296 0.000 2.429 618 C HA -0.088 4.892 4.460 0.868 0.000 0.277 618 C C 2.364 177.524 174.990 0.283 0.000 1.262 618 C CA 0.514 59.674 59.018 0.236 0.000 1.733 618 C CB -1.100 26.768 27.740 0.213 0.000 2.010 618 C HN 0.588 nan 8.230 nan 0.000 0.483 619 F N 0.567 120.703 119.950 0.310 0.000 2.095 619 F HA -0.169 4.876 4.527 0.863 0.000 0.298 619 F C 1.965 177.924 175.800 0.264 0.000 1.104 619 F CA 1.851 60.084 58.000 0.388 0.000 1.232 619 F CB -0.412 38.805 39.000 0.361 0.000 0.987 619 F HN 0.182 nan 8.300 nan 0.000 0.475 620 F N 0.675 120.959 119.950 0.557 0.000 2.259 620 F HA -0.080 4.968 4.527 0.868 0.000 0.298 620 F C 2.321 178.359 175.800 0.397 0.000 1.088 620 F CA 1.376 59.694 58.000 0.530 0.000 1.358 620 F CB -0.540 38.839 39.000 0.632 0.000 1.040 620 F HN -0.018 nan 8.300 nan 0.000 0.505 621 E N -0.088 120.349 120.200 0.395 0.000 2.077 621 E HA -0.191 4.680 4.350 0.868 0.000 0.193 621 E C 2.227 178.848 176.600 0.035 0.000 0.989 621 E CA 0.939 57.449 56.400 0.183 0.000 0.800 621 E CB -0.111 29.636 29.700 0.077 0.000 0.746 621 E HN 0.359 nan 8.360 nan 0.000 0.452 622 R N -0.085 120.317 120.500 -0.164 0.000 2.153 622 R HA -0.032 4.829 4.340 0.868 0.000 0.218 622 R C 1.950 178.047 176.300 -0.337 0.000 1.072 622 R CA 1.570 57.397 56.100 -0.455 0.000 0.990 622 R CB 0.077 29.684 30.300 -1.156 0.000 0.889 622 R HN 0.230 nan 8.270 nan 0.000 0.452 623 T N -3.543 110.889 114.554 -0.202 0.000 3.044 623 T HA -0.010 4.860 4.350 0.868 0.000 0.260 623 T C 1.262 176.007 174.700 0.075 0.000 1.019 623 T CA -0.657 61.380 62.100 -0.105 0.000 0.921 623 T CB -0.101 68.627 68.868 -0.234 0.000 1.053 623 T HN 0.301 nan 8.240 nan 0.000 0.533 624 W N 3.340 124.652 121.300 0.020 0.000 2.290 624 W HA -0.327 4.853 4.660 0.866 0.000 0.328 624 W C 2.175 178.747 176.519 0.089 0.000 1.272 624 W CA 2.798 60.212 57.345 0.115 0.000 1.262 624 W CB -0.772 28.760 29.460 0.120 0.000 1.151 624 W HN 0.539 nan 8.180 nan 0.000 0.473 625 S N 0.426 116.279 115.700 0.256 0.000 2.383 625 S HA -0.142 4.848 4.470 0.868 0.000 0.227 625 S C 1.830 176.457 174.600 0.044 0.000 1.026 625 S CA 1.154 59.442 58.200 0.148 0.000 0.981 625 S CB -0.725 62.572 63.200 0.162 0.000 0.818 625 S HN 0.341 nan 8.310 nan 0.000 0.472 626 R N 0.613 121.136 120.500 0.037 0.000 2.189 626 R HA 0.235 5.096 4.340 0.868 0.000 0.223 626 R C 1.551 177.844 176.300 -0.011 0.000 1.092 626 R CA 0.869 56.979 56.100 0.016 0.000 0.989 626 R CB -0.417 29.899 30.300 0.026 0.000 0.876 626 R HN 0.440 nan 8.270 nan 0.000 0.457 627 L N 0.401 121.600 121.223 -0.039 0.000 2.592 627 L HA 0.048 4.908 4.340 0.868 0.000 0.227 627 L C 0.023 176.839 176.870 -0.089 0.000 1.127 627 L CA -0.116 54.693 54.840 -0.052 0.000 0.884 627 L CB -0.126 41.911 42.059 -0.036 0.000 1.065 627 L HN 0.146 nan 8.230 nan 0.000 0.457 628 D N 1.057 121.402 120.400 -0.092 0.000 2.697 628 D HA -0.205 4.955 4.640 0.868 0.000 0.238 628 D C -0.231 175.981 176.300 -0.147 0.000 1.152 628 D CA 0.658 54.611 54.000 -0.078 0.000 0.666 628 D CB -0.901 39.880 40.800 -0.031 0.000 1.037 628 D HN 0.186 nan 8.370 nan 0.000 0.423 629 L N 0.000 121.016 121.223 -0.344 0.000 2.949 629 L HA 0.000 4.861 4.340 0.868 0.000 0.249 629 L CA 0.000 54.541 54.840 -0.498 0.000 0.813 629 L CB 0.000 41.280 42.059 -1.299 0.000 0.961 629 L HN 0.000 nan 8.230 nan 0.000 0.502