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 1kps_1_B DATA FIRST_RESID 434 DATA SEQUENCE TDLSTFLSFP SPEKLLRLGP KVSVLIVQQT DTSDPEKVVS AFLKVASVFR DATA SEQUENCE DDASVKTAVL DAIDALMKKA FSCSSFNSNT FLTRLLIHMG LLKSEDKIKA DATA SEQUENCE IPSLHGPLMV LNHVVRQDYF PKALAPLLLA FVTKPNGALE TCSFARHNLL DATA SEQUENCE QTLYNI 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 434 T HA 0.000 nan 4.350 nan 0.000 0.228 434 T C 0.000 174.724 174.700 0.040 0.000 1.109 434 T CA 0.000 62.117 62.100 0.028 0.000 1.349 434 T CB 0.000 nan 68.868 nan 0.000 0.612 435 D N 0.059 120.484 120.400 0.042 0.000 2.338 435 D HA 0.196 4.835 4.640 -0.001 0.000 0.208 435 D C 1.878 178.232 176.300 0.090 0.000 0.997 435 D CA 0.469 54.504 54.000 0.058 0.000 0.880 435 D CB 0.424 41.247 40.800 0.039 0.000 0.980 435 D HN 0.321 nan 8.370 nan 0.000 0.509 436 L N 0.438 121.709 121.223 0.080 0.000 2.275 436 L HA -0.020 4.320 4.340 -0.001 0.000 0.215 436 L C 1.841 178.807 176.870 0.161 0.000 1.119 436 L CA 1.664 56.577 54.840 0.121 0.000 0.790 436 L CB -0.656 41.447 42.059 0.073 0.000 0.919 436 L HN 0.053 nan 8.230 nan 0.000 0.443 437 S N -2.588 113.173 115.700 0.101 0.000 2.461 437 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 437 S C 1.650 176.296 174.600 0.077 0.000 1.005 437 S CA 0.968 59.210 58.200 0.070 0.000 0.942 437 S CB -1.053 62.174 63.200 0.044 0.000 0.776 437 S HN 0.582 nan 8.310 nan 0.000 0.514 438 T N 0.062 114.690 114.554 0.122 0.000 3.043 438 T HA 0.181 4.531 4.350 -0.001 0.000 0.263 438 T C 1.240 176.054 174.700 0.190 0.000 1.094 438 T CA 0.365 62.560 62.100 0.159 0.000 1.127 438 T CB -0.460 68.498 68.868 0.150 0.000 0.905 438 T HN 0.445 nan 8.240 nan 0.000 0.490 439 F N 2.125 122.115 119.950 0.067 0.000 2.234 439 F HA 0.311 4.838 4.527 -0.001 0.000 0.296 439 F C 1.605 177.427 175.800 0.036 0.000 1.089 439 F CA 0.486 58.522 58.000 0.060 0.000 1.343 439 F CB -0.408 38.611 39.000 0.030 0.000 1.040 439 F HN -0.003 nan 8.300 nan 0.000 0.498 440 L N -0.439 120.632 121.223 -0.253 0.000 2.291 440 L HA -0.090 4.250 4.340 -0.001 0.000 0.214 440 L C 2.243 178.908 176.870 -0.341 0.000 1.120 440 L CA 0.878 55.513 54.840 -0.342 0.000 0.799 440 L CB -0.723 41.284 42.059 -0.087 0.000 0.925 440 L HN 0.087 nan 8.230 nan 0.000 0.446 441 S N -0.607 114.915 115.700 -0.297 0.000 2.425 441 S HA 0.083 4.552 4.470 -0.001 0.000 0.225 441 S C 0.381 174.443 174.600 -0.896 0.000 1.024 441 S CA 0.733 58.612 58.200 -0.535 0.000 0.951 441 S CB 0.080 63.025 63.200 -0.424 0.000 0.796 441 S HN 0.253 nan 8.310 nan 0.000 0.498 442 F N 1.177 121.016 119.950 -0.184 0.000 2.794 442 F HA 0.400 4.926 4.527 -0.001 0.000 0.353 442 F C -2.970 172.681 175.800 -0.249 0.000 1.371 442 F CA -2.426 55.477 58.000 -0.161 0.000 1.173 442 F CB 0.523 39.475 39.000 -0.080 0.000 1.693 442 F HN -0.167 nan 8.300 nan 0.000 0.606 443 P HA -0.006 nan 4.420 nan 0.000 0.264 443 P C -0.113 177.159 177.300 -0.047 0.000 1.173 443 P CA 0.512 63.321 63.100 -0.485 0.000 0.761 443 P CB 0.855 32.336 31.700 -0.366 0.000 0.794 444 S N 2.777 118.595 115.700 0.196 0.000 2.542 444 S HA 0.461 4.930 4.470 -0.001 0.000 0.276 444 S C -2.413 172.361 174.600 0.290 0.000 1.148 444 S CA -1.283 57.053 58.200 0.226 0.000 0.886 444 S CB 1.188 64.496 63.200 0.180 0.000 1.109 444 S HN 0.069 nan 8.310 nan 0.000 0.458 445 P HA -0.005 nan 4.420 nan 0.000 0.221 445 P C 1.153 178.482 177.300 0.048 0.000 1.150 445 P CA 0.686 63.838 63.100 0.086 0.000 0.800 445 P CB 0.237 31.960 31.700 0.039 0.000 0.787 446 E N 0.573 120.811 120.200 0.063 0.000 2.028 446 E HA -0.163 4.186 4.350 -0.001 0.000 0.190 446 E C 1.724 178.349 176.600 0.042 0.000 0.984 446 E CA 1.051 57.472 56.400 0.036 0.000 0.800 446 E CB -0.228 29.494 29.700 0.036 0.000 0.758 446 E HN 0.045 nan 8.360 nan 0.000 0.448 447 K N 0.386 120.854 120.400 0.114 0.000 2.160 447 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 447 K C 2.300 178.897 176.600 -0.005 0.000 1.047 447 K CA 1.088 57.461 56.287 0.144 0.000 0.930 447 K CB -0.219 32.489 32.500 0.346 0.000 0.720 447 K HN 0.179 nan 8.250 nan 0.000 0.450 448 L N 1.317 122.476 121.223 -0.107 0.000 2.005 448 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 448 L C 2.004 178.724 176.870 -0.250 0.000 1.072 448 L CA 1.429 56.002 54.840 -0.446 0.000 0.744 448 L CB -0.263 41.586 42.059 -0.350 0.000 0.895 448 L HN 0.104 nan 8.230 nan 0.000 0.433 449 L N -0.705 120.440 121.223 -0.130 0.000 2.127 449 L HA -0.214 4.125 4.340 -0.001 0.000 0.211 449 L C 2.742 179.564 176.870 -0.081 0.000 1.089 449 L CA 1.223 56.006 54.840 -0.095 0.000 0.757 449 L CB -0.541 41.482 42.059 -0.060 0.000 0.899 449 L HN 0.287 nan 8.230 nan 0.000 0.434 450 R N -0.043 120.417 120.500 -0.067 0.000 2.148 450 R HA -0.101 4.239 4.340 -0.001 0.000 0.227 450 R C 2.172 178.438 176.300 -0.057 0.000 1.103 450 R CA 0.900 56.973 56.100 -0.045 0.000 0.983 450 R CB -0.344 29.946 30.300 -0.017 0.000 0.874 450 R HN 0.380 nan 8.270 nan 0.000 0.451 451 L N 0.373 121.538 121.223 -0.097 0.000 2.261 451 L HA -0.097 4.242 4.340 -0.001 0.000 0.216 451 L C 1.151 177.978 176.870 -0.073 0.000 1.114 451 L CA 0.984 55.767 54.840 -0.094 0.000 0.777 451 L CB -1.092 40.870 42.059 -0.162 0.000 0.910 451 L HN 0.438 nan 8.230 nan 0.000 0.440 452 G N -0.920 107.837 108.800 -0.073 0.000 2.712 452 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.683 452 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.683 452 G C -2.210 172.655 174.900 -0.058 0.000 1.320 452 G CA -0.483 44.585 45.100 -0.055 0.000 0.847 452 G HN -0.034 nan 8.290 nan 0.000 0.553 453 P HA 0.001 nan 4.420 nan 0.000 0.222 453 P C 1.243 178.519 177.300 -0.039 0.000 1.142 453 P CA 1.781 64.858 63.100 -0.039 0.000 0.788 453 P CB -0.060 31.624 31.700 -0.028 0.000 0.767 454 K N -1.151 119.224 120.400 -0.042 0.000 2.570 454 K HA 0.193 4.513 4.320 -0.001 0.000 0.210 454 K C 0.747 177.317 176.600 -0.051 0.000 1.048 454 K CA -0.052 56.212 56.287 -0.039 0.000 1.167 454 K CB -0.130 32.352 32.500 -0.030 0.000 0.892 454 K HN -0.076 nan 8.250 nan 0.000 0.480 455 V N 0.257 120.129 119.914 -0.070 0.000 2.490 455 V HA -0.236 3.884 4.120 -0.001 0.000 0.250 455 V C 2.043 178.094 176.094 -0.071 0.000 1.061 455 V CA 1.744 63.988 62.300 -0.094 0.000 1.064 455 V CB -0.506 31.230 31.823 -0.144 0.000 0.670 455 V HN 0.420 nan 8.190 nan 0.000 0.461 456 S N 0.438 116.105 115.700 -0.055 0.000 2.353 456 S HA -0.179 4.291 4.470 -0.001 0.000 0.222 456 S C 2.052 176.628 174.600 -0.041 0.000 1.035 456 S CA 1.746 59.921 58.200 -0.042 0.000 1.025 456 S CB -0.332 62.851 63.200 -0.029 0.000 0.902 456 S HN 0.416 nan 8.310 nan 0.000 0.440 457 V N 2.212 122.104 119.914 -0.037 0.000 2.358 457 V HA -0.108 4.012 4.120 -0.001 0.000 0.246 457 V C 2.220 178.294 176.094 -0.034 0.000 1.047 457 V CA 1.323 63.602 62.300 -0.034 0.000 1.035 457 V CB -0.780 31.027 31.823 -0.027 0.000 0.658 457 V HN 0.396 nan 8.190 nan 0.000 0.452 458 L N -0.437 120.765 121.223 -0.034 0.000 1.989 458 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 458 L C 2.555 179.411 176.870 -0.023 0.000 1.071 458 L CA 1.548 56.371 54.840 -0.027 0.000 0.749 458 L CB -0.685 41.356 42.059 -0.029 0.000 0.890 458 L HN 0.258 nan 8.230 nan 0.000 0.431 459 I N -0.208 120.346 120.570 -0.027 0.000 2.151 459 I HA -0.255 3.915 4.170 -0.001 0.000 0.243 459 I C 2.609 178.708 176.117 -0.031 0.000 1.080 459 I CA 1.452 62.744 61.300 -0.014 0.000 1.339 459 I CB -1.204 36.787 38.000 -0.014 0.000 1.039 459 I HN 0.102 nan 8.210 nan 0.000 0.409 460 V N 0.354 120.239 119.914 -0.047 0.000 2.594 460 V HA -0.243 3.876 4.120 -0.001 0.000 0.253 460 V C 2.498 178.557 176.094 -0.059 0.000 1.069 460 V CA 1.513 63.772 62.300 -0.067 0.000 1.082 460 V CB -0.688 31.093 31.823 -0.071 0.000 0.680 460 V HN 0.487 nan 8.190 nan 0.000 0.469 461 Q N -0.644 119.132 119.800 -0.041 0.000 2.107 461 Q HA -0.095 4.245 4.340 -0.001 0.000 0.195 461 Q C 1.936 177.919 176.000 -0.027 0.000 0.964 461 Q CA 0.798 56.581 55.803 -0.034 0.000 0.833 461 Q CB -0.008 28.715 28.738 -0.025 0.000 0.910 461 Q HN 0.488 nan 8.270 nan 0.000 0.465 462 Q N 0.281 120.071 119.800 -0.017 0.000 2.344 462 Q HA 0.059 4.398 4.340 -0.001 0.000 0.212 462 Q C -0.841 175.152 176.000 -0.011 0.000 0.943 462 Q CA 0.551 56.350 55.803 -0.008 0.000 0.955 462 Q CB 0.548 29.290 28.738 0.006 0.000 1.000 462 Q HN 0.051 nan 8.270 nan 0.000 0.488 463 T N -0.251 114.286 114.554 -0.028 0.000 2.848 463 T HA 0.124 4.473 4.350 -0.001 0.000 0.285 463 T C -1.027 173.637 174.700 -0.060 0.000 0.995 463 T CA -0.874 61.203 62.100 -0.038 0.000 0.970 463 T CB 1.365 70.205 68.868 -0.047 0.000 0.976 463 T HN -0.074 nan 8.240 nan 0.000 0.441 464 D N 3.189 123.558 120.400 -0.053 0.000 2.416 464 D HA 0.068 4.707 4.640 -0.001 0.000 0.240 464 D C 0.976 177.208 176.300 -0.114 0.000 1.250 464 D CA -0.223 53.741 54.000 -0.061 0.000 0.967 464 D CB 0.291 41.073 40.800 -0.030 0.000 1.059 464 D HN 0.563 nan 8.370 nan 0.000 0.512 465 T N 0.189 114.645 114.554 -0.164 0.000 3.820 465 T HA 0.153 4.502 4.350 -0.001 0.000 0.224 465 T C 0.931 175.434 174.700 -0.329 0.000 0.869 465 T CA 0.001 61.918 62.100 -0.305 0.000 0.932 465 T CB -0.482 68.201 68.868 -0.307 0.000 1.259 465 T HN 0.199 nan 8.240 nan 0.000 0.676 466 S N -1.691 113.894 115.700 -0.192 0.000 2.615 466 S HA 0.163 4.633 4.470 -0.001 0.000 0.277 466 S C -0.164 174.520 174.600 0.140 0.000 1.068 466 S CA -0.476 57.709 58.200 -0.025 0.000 1.315 466 S CB 0.161 63.365 63.200 0.006 0.000 1.193 466 S HN 0.466 nan 8.310 nan 0.000 0.656 467 D N 2.912 123.356 120.400 0.072 0.000 2.373 467 D HA 0.432 5.072 4.640 -0.001 0.000 0.227 467 D C -2.014 174.434 176.300 0.247 0.000 1.091 467 D CA -2.024 52.064 54.000 0.147 0.000 0.840 467 D CB 1.966 42.811 40.800 0.075 0.000 1.060 467 D HN -0.051 nan 8.370 nan 0.000 0.502 468 P HA -0.179 nan 4.420 nan 0.000 0.216 468 P C 1.043 178.564 177.300 0.368 0.000 1.154 468 P CA 1.139 64.593 63.100 0.589 0.000 0.865 468 P CB 0.448 32.316 31.700 0.281 0.000 0.789 469 E N -0.274 120.058 120.200 0.220 0.000 2.110 469 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 469 E C 1.858 178.561 176.600 0.172 0.000 0.988 469 E CA 1.390 57.901 56.400 0.184 0.000 0.804 469 E CB -0.484 29.294 29.700 0.130 0.000 0.745 469 E HN -0.050 nan 8.360 nan 0.000 0.458 470 K N -0.001 120.476 120.400 0.130 0.000 1.973 470 K HA -0.077 4.242 4.320 -0.001 0.000 0.212 470 K C 2.212 178.864 176.600 0.087 0.000 1.047 470 K CA 1.379 57.712 56.287 0.077 0.000 0.937 470 K CB -0.952 31.567 32.500 0.031 0.000 0.721 470 K HN 0.119 nan 8.250 nan 0.000 0.440 471 V N 1.594 121.549 119.914 0.069 0.000 2.324 471 V HA -0.232 3.887 4.120 -0.001 0.000 0.250 471 V C 2.580 178.833 176.094 0.265 0.000 1.060 471 V CA 1.562 63.887 62.300 0.042 0.000 1.042 471 V CB -0.557 31.134 31.823 -0.219 0.000 0.650 471 V HN 0.013 nan 8.190 nan 0.000 0.450 472 V N -0.387 119.752 119.914 0.374 0.000 2.332 472 V HA -0.294 3.826 4.120 -0.001 0.000 0.248 472 V C 2.673 178.938 176.094 0.284 0.000 1.055 472 V CA 2.479 65.002 62.300 0.371 0.000 1.038 472 V CB -0.687 31.302 31.823 0.277 0.000 0.651 472 V HN 0.641 nan 8.190 nan 0.000 0.450 473 S N -0.301 115.498 115.700 0.166 0.000 2.348 473 S HA -0.187 4.282 4.470 -0.001 0.000 0.221 473 S C 2.149 176.799 174.600 0.084 0.000 1.033 473 S CA 1.668 59.898 58.200 0.050 0.000 1.010 473 S CB -0.391 62.805 63.200 -0.007 0.000 0.891 473 S HN 0.622 nan 8.310 nan 0.000 0.442 474 A N 0.268 123.155 122.820 0.111 0.000 1.972 474 A HA 0.000 4.320 4.320 -0.001 0.000 0.219 474 A C 1.962 179.649 177.584 0.171 0.000 1.169 474 A CA 1.555 53.659 52.037 0.111 0.000 0.635 474 A CB -0.959 18.091 19.000 0.084 0.000 0.810 474 A HN 0.675 nan 8.150 nan 0.000 0.446 475 F N 0.312 120.316 119.950 0.089 0.000 2.060 475 F HA -0.102 4.425 4.527 -0.001 0.000 0.295 475 F C 1.981 177.843 175.800 0.104 0.000 1.120 475 F CA 1.822 59.898 58.000 0.125 0.000 1.205 475 F CB -0.383 38.759 39.000 0.236 0.000 0.986 475 F HN 0.134 nan 8.300 nan 0.000 0.470 476 L N 0.278 121.682 121.223 0.302 0.000 2.043 476 L HA -0.289 4.051 4.340 -0.001 0.000 0.212 476 L C 2.502 179.376 176.870 0.007 0.000 1.075 476 L CA 1.754 56.671 54.840 0.129 0.000 0.752 476 L CB -0.676 41.461 42.059 0.130 0.000 0.891 476 L HN 0.137 nan 8.230 nan 0.000 0.432 477 K N -0.570 119.831 120.400 0.002 0.000 1.985 477 K HA -0.168 4.151 4.320 -0.001 0.000 0.210 477 K C 1.996 178.607 176.600 0.018 0.000 1.047 477 K CA 1.611 57.869 56.287 -0.048 0.000 0.932 477 K CB -0.378 32.061 32.500 -0.102 0.000 0.716 477 K HN 0.072 nan 8.250 nan 0.000 0.439 478 V N 1.424 121.391 119.914 0.089 0.000 2.332 478 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 478 V C 2.309 178.431 176.094 0.047 0.000 1.055 478 V CA 2.092 64.492 62.300 0.165 0.000 1.038 478 V CB -0.776 31.098 31.823 0.084 0.000 0.651 478 V HN 0.406 nan 8.190 nan 0.000 0.450 479 A N 0.606 123.358 122.820 -0.113 0.000 2.070 479 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 479 A C 2.414 179.997 177.584 -0.002 0.000 1.159 479 A CA 1.882 53.825 52.037 -0.156 0.000 0.656 479 A CB -0.572 18.195 19.000 -0.388 0.000 0.800 479 A HN 0.710 nan 8.150 nan 0.000 0.453 480 S N -1.238 114.479 115.700 0.028 0.000 2.562 480 S HA 0.064 4.534 4.470 -0.001 0.000 0.221 480 S C 1.218 175.888 174.600 0.117 0.000 0.975 480 S CA 0.922 59.161 58.200 0.065 0.000 0.918 480 S CB -0.011 63.207 63.200 0.029 0.000 0.772 480 S HN 0.182 nan 8.310 nan 0.000 0.531 481 V N 0.960 120.963 119.914 0.148 0.000 3.650 481 V HA 0.328 4.447 4.120 -0.001 0.000 0.271 481 V C 0.639 176.820 176.094 0.145 0.000 1.281 481 V CA -0.223 62.178 62.300 0.168 0.000 1.120 481 V CB -0.885 31.092 31.823 0.257 0.000 0.856 481 V HN 0.641 nan 8.190 nan 0.000 0.443 482 F N 2.286 122.248 119.950 0.019 0.000 2.595 482 F HA 0.347 4.874 4.527 -0.001 0.000 0.359 482 F C 0.671 176.495 175.800 0.041 0.000 1.147 482 F CA 0.530 58.530 58.000 -0.000 0.000 1.341 482 F CB 0.243 39.214 39.000 -0.049 0.000 1.104 482 F HN 0.007 nan 8.300 nan 0.000 0.603 483 R N 3.485 123.399 120.500 -0.976 0.000 2.712 483 R HA 0.099 4.438 4.340 -0.001 0.000 0.272 483 R C -0.126 175.712 176.300 -0.770 0.000 1.032 483 R CA -0.788 54.978 56.100 -0.557 0.000 0.874 483 R CB 1.243 31.430 30.300 -0.188 0.000 1.256 483 R HN 0.569 nan 8.270 nan 0.000 0.468 484 D N 0.406 120.634 120.400 -0.286 0.000 2.310 484 D HA -0.113 4.527 4.640 -0.001 0.000 0.212 484 D C -0.028 176.182 176.300 -0.150 0.000 0.965 484 D CA 1.129 55.032 54.000 -0.160 0.000 0.879 484 D CB 0.128 40.933 40.800 0.009 0.000 0.921 484 D HN 0.358 nan 8.370 nan 0.000 0.510 485 D N 0.680 120.987 120.400 -0.156 0.000 2.472 485 D HA 0.027 4.666 4.640 -0.001 0.000 0.248 485 D C 1.255 177.483 176.300 -0.120 0.000 1.174 485 D CA -0.024 53.911 54.000 -0.110 0.000 0.883 485 D CB 1.311 42.055 40.800 -0.093 0.000 1.149 485 D HN -0.029 nan 8.370 nan 0.000 0.488 486 A N 3.855 126.628 122.820 -0.078 0.000 1.940 486 A HA -0.261 4.059 4.320 -0.001 0.000 0.221 486 A C 2.343 179.884 177.584 -0.071 0.000 1.190 486 A CA 2.155 54.154 52.037 -0.064 0.000 0.647 486 A CB -0.459 18.518 19.000 -0.037 0.000 0.821 486 A HN 0.652 nan 8.150 nan 0.000 0.457 487 S N -0.577 115.083 115.700 -0.067 0.000 2.354 487 S HA -0.172 4.297 4.470 -0.001 0.000 0.219 487 S C 1.938 176.487 174.600 -0.084 0.000 1.035 487 S CA 1.697 59.859 58.200 -0.063 0.000 1.037 487 S CB -0.851 62.316 63.200 -0.055 0.000 0.956 487 S HN 0.401 nan 8.310 nan 0.000 0.428 488 V N 2.444 122.294 119.914 -0.107 0.000 2.255 488 V HA -0.204 3.915 4.120 -0.001 0.000 0.247 488 V C 2.469 178.458 176.094 -0.174 0.000 1.051 488 V CA 1.776 63.996 62.300 -0.133 0.000 1.018 488 V CB -0.681 31.050 31.823 -0.152 0.000 0.641 488 V HN 0.408 nan 8.190 nan 0.000 0.445 489 K N -0.149 120.102 120.400 -0.248 0.000 2.074 489 K HA -0.242 4.077 4.320 -0.001 0.000 0.209 489 K C 2.220 178.752 176.600 -0.114 0.000 1.048 489 K CA 2.252 58.372 56.287 -0.278 0.000 0.926 489 K CB -0.388 31.960 32.500 -0.254 0.000 0.713 489 K HN 0.552 nan 8.250 nan 0.000 0.444 490 T N 0.635 115.137 114.554 -0.087 0.000 2.737 490 T HA -0.117 4.233 4.350 -0.001 0.000 0.265 490 T C 1.848 176.519 174.700 -0.048 0.000 1.038 490 T CA 1.356 63.424 62.100 -0.053 0.000 1.144 490 T CB -0.270 68.575 68.868 -0.039 0.000 0.866 490 T HN 0.403 nan 8.240 nan 0.000 0.434 491 A N 1.082 123.865 122.820 -0.062 0.000 1.865 491 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 491 A C 2.596 180.149 177.584 -0.052 0.000 1.191 491 A CA 1.682 53.681 52.037 -0.064 0.000 0.623 491 A CB -1.164 17.784 19.000 -0.087 0.000 0.826 491 A HN 0.342 nan 8.150 nan 0.000 0.444 492 V N 0.042 119.931 119.914 -0.041 0.000 2.343 492 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 492 V C 2.534 178.638 176.094 0.016 0.000 1.051 492 V CA 1.955 64.257 62.300 0.005 0.000 1.036 492 V CB -0.714 31.155 31.823 0.077 0.000 0.654 492 V HN 0.552 nan 8.190 nan 0.000 0.451 493 L N -0.427 120.798 121.223 0.002 0.000 2.217 493 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 493 L C 2.141 179.032 176.870 0.034 0.000 1.107 493 L CA 1.337 56.150 54.840 -0.044 0.000 0.783 493 L CB -0.566 41.321 42.059 -0.287 0.000 0.919 493 L HN 0.362 nan 8.230 nan 0.000 0.442 494 D N 0.251 120.663 120.400 0.021 0.000 2.103 494 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 494 D C 2.286 178.605 176.300 0.032 0.000 0.978 494 D CA 1.284 55.311 54.000 0.045 0.000 0.829 494 D CB -0.034 40.775 40.800 0.016 0.000 0.981 494 D HN 0.244 nan 8.370 nan 0.000 0.464 495 A N 0.969 123.790 122.820 0.001 0.000 1.883 495 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 495 A C 2.078 179.665 177.584 0.004 0.000 1.186 495 A CA 1.083 53.112 52.037 -0.014 0.000 0.624 495 A CB -0.673 18.306 19.000 -0.035 0.000 0.822 495 A HN 0.130 nan 8.150 nan 0.000 0.444 496 I N 0.506 121.095 120.570 0.032 0.000 2.163 496 I HA -0.214 3.956 4.170 -0.001 0.000 0.243 496 I C 1.932 178.099 176.117 0.084 0.000 1.085 496 I CA 1.630 62.977 61.300 0.079 0.000 1.347 496 I CB -1.652 36.408 38.000 0.099 0.000 1.044 496 I HN 0.307 nan 8.210 nan 0.000 0.408 497 D N 1.066 121.548 120.400 0.137 0.000 2.104 497 D HA -0.152 4.487 4.640 -0.001 0.000 0.194 497 D C 2.261 178.487 176.300 -0.124 0.000 0.994 497 D CA 1.734 55.800 54.000 0.110 0.000 0.830 497 D CB 0.000 40.960 40.800 0.266 0.000 0.959 497 D HN 0.328 nan 8.370 nan 0.000 0.452 498 A N 0.851 123.635 122.820 -0.059 0.000 1.858 498 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 498 A C 2.199 179.684 177.584 -0.165 0.000 1.190 498 A CA 1.231 53.212 52.037 -0.094 0.000 0.617 498 A CB -0.830 18.138 19.000 -0.053 0.000 0.827 498 A HN 0.255 nan 8.150 nan 0.000 0.443 499 L N -0.949 120.188 121.223 -0.144 0.000 1.989 499 L HA -0.175 4.165 4.340 -0.001 0.000 0.211 499 L C 2.316 178.978 176.870 -0.347 0.000 1.071 499 L CA 2.350 57.079 54.840 -0.185 0.000 0.749 499 L CB -0.517 41.494 42.059 -0.081 0.000 0.890 499 L HN 0.305 nan 8.230 nan 0.000 0.431 500 M N -0.540 118.820 119.600 -0.401 0.000 2.200 500 M HA -0.136 4.343 4.480 -0.001 0.000 0.265 500 M C 2.253 178.096 176.300 -0.761 0.000 1.066 500 M CA 1.457 56.341 55.300 -0.694 0.000 1.127 500 M CB -1.236 31.084 32.600 -0.468 0.000 1.379 500 M HN 0.346 nan 8.290 nan 0.000 0.420 501 K N 0.731 120.641 120.400 -0.817 0.000 2.032 501 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 501 K C 2.176 178.637 176.600 -0.231 0.000 1.048 501 K CA 1.748 57.731 56.287 -0.506 0.000 0.927 501 K CB -0.069 32.238 32.500 -0.322 0.000 0.712 501 K HN 0.189 nan 8.250 nan 0.000 0.441 502 K N -0.078 120.168 120.400 -0.258 0.000 2.057 502 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 502 K C 1.992 178.434 176.600 -0.263 0.000 1.049 502 K CA 1.220 57.387 56.287 -0.201 0.000 0.931 502 K CB -0.194 32.191 32.500 -0.192 0.000 0.714 502 K HN 0.259 nan 8.250 nan 0.000 0.440 503 A N 0.744 123.279 122.820 -0.475 0.000 1.865 503 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 503 A C 1.964 179.331 177.584 -0.361 0.000 1.191 503 A CA 1.443 53.008 52.037 -0.785 0.000 0.623 503 A CB -0.997 17.209 19.000 -1.324 0.000 0.826 503 A HN 0.423 nan 8.150 nan 0.000 0.444 504 F N -0.253 119.636 119.950 -0.101 0.000 2.451 504 F HA -0.105 4.421 4.527 -0.001 0.000 0.299 504 F C 2.808 178.650 175.800 0.071 0.000 1.101 504 F CA 0.777 58.840 58.000 0.105 0.000 1.436 504 F CB 0.133 39.182 39.000 0.081 0.000 1.074 504 F HN 0.344 nan 8.300 nan 0.000 0.553 505 S N -0.850 114.949 115.700 0.166 0.000 2.406 505 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 505 S C 1.023 175.672 174.600 0.081 0.000 1.030 505 S CA -0.086 58.175 58.200 0.101 0.000 0.958 505 S CB -0.410 62.816 63.200 0.044 0.000 0.811 505 S HN 0.295 nan 8.310 nan 0.000 0.489 506 C N 3.245 122.582 119.300 0.062 0.000 2.662 506 C HA 0.331 4.790 4.460 -0.001 0.000 0.402 506 C C 2.072 177.132 174.990 0.117 0.000 1.397 506 C CA 0.011 59.066 59.018 0.062 0.000 1.575 506 C CB -1.527 26.225 27.740 0.020 0.000 2.406 506 C HN 0.681 nan 8.230 nan 0.000 0.609 507 S N 3.268 119.012 115.700 0.074 0.000 2.372 507 S HA -0.215 4.255 4.470 -0.001 0.000 0.227 507 S C 2.223 176.866 174.600 0.071 0.000 1.044 507 S CA 2.066 60.303 58.200 0.062 0.000 1.050 507 S CB -0.337 62.884 63.200 0.035 0.000 0.901 507 S HN 0.984 nan 8.310 nan 0.000 0.447 508 S N 0.261 116.008 115.700 0.077 0.000 2.399 508 S HA -0.064 4.406 4.470 -0.001 0.000 0.231 508 S C 0.469 175.142 174.600 0.123 0.000 1.022 508 S CA 0.335 58.582 58.200 0.078 0.000 0.983 508 S CB -0.440 62.801 63.200 0.068 0.000 0.803 508 S HN 0.371 nan 8.310 nan 0.000 0.480 509 F N 3.643 123.588 119.950 -0.009 0.000 2.541 509 F HA 0.381 4.907 4.527 -0.001 0.000 0.378 509 F C 0.060 175.872 175.800 0.018 0.000 1.068 509 F CA -1.021 56.973 58.000 -0.009 0.000 1.199 509 F CB 0.119 39.092 39.000 -0.045 0.000 1.091 509 F HN 0.085 nan 8.300 nan 0.000 0.555 510 N N 3.524 121.912 118.700 -0.520 0.000 2.527 510 N HA 0.088 4.828 4.740 -0.001 0.000 0.236 510 N C 0.792 175.913 175.510 -0.648 0.000 0.999 510 N CA 0.272 53.057 53.050 -0.441 0.000 0.935 510 N CB 0.887 39.242 38.487 -0.220 0.000 1.132 510 N HN 0.617 nan 8.380 nan 0.000 0.511 511 S N 3.283 118.686 115.700 -0.495 0.000 2.392 511 S HA -0.237 4.233 4.470 -0.001 0.000 0.232 511 S C 1.509 176.072 174.600 -0.062 0.000 1.041 511 S CA 1.355 59.432 58.200 -0.205 0.000 1.026 511 S CB -0.452 62.715 63.200 -0.055 0.000 0.845 511 S HN 0.622 nan 8.310 nan 0.000 0.465 512 N N 1.581 120.210 118.700 -0.119 0.000 2.166 512 N HA -0.058 4.682 4.740 -0.001 0.000 0.186 512 N C 1.814 177.266 175.510 -0.096 0.000 1.019 512 N CA 1.955 54.950 53.050 -0.091 0.000 0.856 512 N CB -0.558 37.872 38.487 -0.094 0.000 0.993 512 N HN 0.709 nan 8.380 nan 0.000 0.426 513 T N -0.577 113.909 114.554 -0.113 0.000 2.812 513 T HA -0.101 4.248 4.350 -0.001 0.000 0.264 513 T C 1.634 176.301 174.700 -0.055 0.000 1.042 513 T CA 0.623 62.667 62.100 -0.093 0.000 1.140 513 T CB -0.640 68.177 68.868 -0.084 0.000 0.870 513 T HN 0.187 nan 8.240 nan 0.000 0.445 514 F N 2.304 122.141 119.950 -0.188 0.000 2.043 514 F HA -0.094 4.432 4.527 -0.001 0.000 0.297 514 F C 2.022 177.792 175.800 -0.051 0.000 1.121 514 F CA 0.923 58.886 58.000 -0.061 0.000 1.199 514 F CB -0.894 38.111 39.000 0.008 0.000 0.968 514 F HN 0.042 nan 8.300 nan 0.000 0.478 515 L N 0.304 121.403 121.223 -0.206 0.000 1.989 515 L HA -0.205 4.135 4.340 -0.001 0.000 0.211 515 L C 2.430 179.096 176.870 -0.341 0.000 1.071 515 L CA 2.695 57.347 54.840 -0.314 0.000 0.749 515 L CB -1.376 40.624 42.059 -0.099 0.000 0.890 515 L HN 0.289 nan 8.230 nan 0.000 0.431 516 T N -0.219 114.180 114.554 -0.258 0.000 2.597 516 T HA -0.225 4.125 4.350 -0.001 0.000 0.267 516 T C 1.993 176.512 174.700 -0.301 0.000 1.053 516 T CA 1.681 63.615 62.100 -0.276 0.000 1.165 516 T CB -0.259 68.491 68.868 -0.197 0.000 0.863 516 T HN 0.232 nan 8.240 nan 0.000 0.427 517 R N 0.718 121.056 120.500 -0.271 0.000 2.096 517 R HA 0.058 4.398 4.340 -0.001 0.000 0.235 517 R C 2.330 178.412 176.300 -0.364 0.000 1.127 517 R CA 0.686 56.598 56.100 -0.313 0.000 0.968 517 R CB -1.349 28.835 30.300 -0.194 0.000 0.861 517 R HN 0.322 nan 8.270 nan 0.000 0.440 518 L N 1.069 122.059 121.223 -0.388 0.000 1.994 518 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 518 L C 2.142 178.869 176.870 -0.238 0.000 1.071 518 L CA 1.610 56.235 54.840 -0.357 0.000 0.745 518 L CB -0.802 40.857 42.059 -0.666 0.000 0.892 518 L HN 0.085 nan 8.230 nan 0.000 0.431 519 L N -0.955 120.091 121.223 -0.294 0.000 2.079 519 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 519 L C 2.531 179.278 176.870 -0.206 0.000 1.081 519 L CA 0.927 55.609 54.840 -0.263 0.000 0.752 519 L CB -0.632 41.146 42.059 -0.468 0.000 0.896 519 L HN 0.318 nan 8.230 nan 0.000 0.433 520 I N -0.580 119.834 120.570 -0.259 0.000 2.076 520 I HA -0.310 3.860 4.170 -0.001 0.000 0.237 520 I C 2.629 178.661 176.117 -0.142 0.000 1.059 520 I CA 1.700 62.858 61.300 -0.237 0.000 1.317 520 I CB -1.540 36.244 38.000 -0.361 0.000 1.037 520 I HN 0.342 nan 8.210 nan 0.000 0.398 521 H N 0.467 119.497 119.070 -0.066 0.000 2.457 521 H HA -0.063 4.492 4.556 -0.001 0.000 0.297 521 H C 2.136 177.453 175.328 -0.018 0.000 1.092 521 H CA 1.081 57.109 56.048 -0.033 0.000 1.309 521 H CB -0.260 29.489 29.762 -0.021 0.000 1.382 521 H HN 0.390 nan 8.280 nan 0.000 0.535 522 M N -0.650 118.998 119.600 0.079 0.000 2.618 522 M HA 0.116 4.595 4.480 -0.001 0.000 0.240 522 M C 1.168 177.493 176.300 0.041 0.000 1.123 522 M CA 0.590 55.925 55.300 0.058 0.000 1.060 522 M CB 0.466 33.089 32.600 0.038 0.000 1.535 522 M HN 0.329 nan 8.290 nan 0.000 0.507 523 G N 1.126 109.944 108.800 0.031 0.000 2.179 523 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.257 523 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.257 523 G C 0.573 175.494 174.900 0.036 0.000 1.010 523 G CA 0.170 45.287 45.100 0.028 0.000 0.736 523 G HN 0.508 nan 8.290 nan 0.000 0.513 524 L N -1.639 119.602 121.223 0.030 0.000 2.298 524 L HA 0.410 4.750 4.340 -0.001 0.000 0.209 524 L C 1.122 178.080 176.870 0.147 0.000 1.084 524 L CA 0.337 55.237 54.840 0.099 0.000 0.816 524 L CB 0.148 42.276 42.059 0.114 0.000 0.967 524 L HN 0.304 nan 8.230 nan 0.000 0.460 525 L N 1.197 122.419 121.223 -0.001 0.000 2.343 525 L HA 0.329 4.668 4.340 -0.001 0.000 0.278 525 L C 0.180 177.030 176.870 -0.034 0.000 0.996 525 L CA -0.688 54.135 54.840 -0.028 0.000 0.831 525 L CB 1.004 42.878 42.059 -0.310 0.000 1.232 525 L HN 0.047 nan 8.230 nan 0.000 0.413 526 K N 2.863 123.273 120.400 0.016 0.000 2.234 526 K HA 0.538 4.858 4.320 -0.001 0.000 0.251 526 K C -0.324 176.257 176.600 -0.033 0.000 1.011 526 K CA -0.022 56.264 56.287 -0.002 0.000 0.889 526 K CB 0.365 32.875 32.500 0.017 0.000 1.011 526 K HN 0.724 nan 8.250 nan 0.000 0.505 527 S N -0.944 114.737 115.700 -0.031 0.000 2.720 527 S HA 0.197 4.666 4.470 -0.001 0.000 0.287 527 S C 0.346 174.931 174.600 -0.026 0.000 1.168 527 S CA -0.990 57.183 58.200 -0.045 0.000 0.832 527 S CB 1.739 64.897 63.200 -0.070 0.000 1.166 527 S HN 0.769 nan 8.310 nan 0.000 0.493 528 E N 0.478 120.661 120.200 -0.028 0.000 2.075 528 E HA -0.063 4.286 4.350 -0.001 0.000 0.190 528 E C 0.811 177.404 176.600 -0.012 0.000 0.969 528 E CA 1.317 57.707 56.400 -0.017 0.000 0.815 528 E CB -0.215 29.474 29.700 -0.018 0.000 0.776 528 E HN 0.840 nan 8.360 nan 0.000 0.457 529 D N 0.721 121.112 120.400 -0.015 0.000 2.309 529 D HA -0.160 4.479 4.640 -0.001 0.000 0.212 529 D C 0.512 176.813 176.300 0.001 0.000 0.968 529 D CA 0.642 54.639 54.000 -0.004 0.000 0.882 529 D CB -0.206 40.593 40.800 -0.001 0.000 0.918 529 D HN -0.078 nan 8.370 nan 0.000 0.503 530 K N -0.347 120.051 120.400 -0.003 0.000 3.162 530 K HA -0.145 4.175 4.320 -0.001 0.000 0.268 530 K C -0.819 175.790 176.600 0.016 0.000 1.062 530 K CA 0.073 56.362 56.287 0.004 0.000 0.769 530 K CB -1.458 31.046 32.500 0.006 0.000 1.274 530 K HN 0.193 nan 8.250 nan 0.000 0.478 531 I N 1.290 121.874 120.570 0.023 0.000 2.710 531 I HA -0.029 4.141 4.170 -0.001 0.000 0.286 531 I C 1.122 177.279 176.117 0.066 0.000 1.181 531 I CA 0.336 61.673 61.300 0.063 0.000 1.430 531 I CB 0.765 38.838 38.000 0.122 0.000 1.367 531 I HN 0.257 nan 8.210 nan 0.000 0.577 532 K N 5.311 125.747 120.400 0.061 0.000 2.338 532 K HA 0.359 4.678 4.320 -0.001 0.000 0.290 532 K C 0.038 176.673 176.600 0.058 0.000 1.069 532 K CA -0.344 55.969 56.287 0.045 0.000 0.941 532 K CB 0.423 32.937 32.500 0.024 0.000 1.023 532 K HN 0.764 nan 8.250 nan 0.000 0.477 533 A N 4.859 127.715 122.820 0.060 0.000 2.507 533 A HA 0.120 4.440 4.320 -0.001 0.000 0.235 533 A C 0.591 178.200 177.584 0.041 0.000 1.070 533 A CA -0.420 51.657 52.037 0.066 0.000 0.768 533 A CB -0.187 18.846 19.000 0.054 0.000 1.011 533 A HN 0.926 nan 8.150 nan 0.000 0.502 534 I N 0.194 120.788 120.570 0.041 0.000 3.094 534 I HA 0.100 4.269 4.170 -0.001 0.000 0.291 534 I C -1.086 175.048 176.117 0.028 0.000 1.250 534 I CA -1.096 60.218 61.300 0.022 0.000 1.401 534 I CB -0.051 37.966 38.000 0.029 0.000 1.343 534 I HN 0.546 nan 8.210 nan 0.000 0.599 535 P HA -0.046 nan 4.420 nan 0.000 0.214 535 P C 0.688 178.013 177.300 0.041 0.000 1.162 535 P CA 0.718 63.837 63.100 0.031 0.000 0.871 535 P CB 0.185 31.903 31.700 0.030 0.000 0.783 536 S N -1.399 114.330 115.700 0.049 0.000 2.578 536 S HA 0.500 4.970 4.470 -0.001 0.000 0.301 536 S C 0.430 175.068 174.600 0.062 0.000 1.091 536 S CA -0.727 57.511 58.200 0.064 0.000 1.032 536 S CB 0.822 64.074 63.200 0.086 0.000 1.064 536 S HN -0.043 nan 8.310 nan 0.000 0.508 537 L N 2.291 123.553 121.223 0.065 0.000 2.966 537 L HA 0.295 4.635 4.340 -0.001 0.000 0.262 537 L C 1.562 178.452 176.870 0.033 0.000 1.165 537 L CA 0.029 54.895 54.840 0.043 0.000 0.978 537 L CB -0.115 41.961 42.059 0.028 0.000 1.337 537 L HN 0.848 nan 8.230 nan 0.000 0.563 538 H N 0.438 119.495 119.070 -0.023 0.000 2.389 538 H HA -0.059 4.496 4.556 -0.001 0.000 0.299 538 H C 1.948 177.242 175.328 -0.057 0.000 1.081 538 H CA 1.728 57.751 56.048 -0.042 0.000 1.345 538 H CB 0.169 29.956 29.762 0.042 0.000 1.393 538 H HN 0.209 nan 8.280 nan 0.000 0.520 539 G N 0.851 109.608 108.800 -0.071 0.000 2.464 539 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.214 539 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.214 539 G C -0.476 174.261 174.900 -0.272 0.000 1.218 539 G CA 0.670 45.675 45.100 -0.158 0.000 0.794 539 G HN 0.433 nan 8.290 nan 0.000 0.542 540 P HA -0.088 nan 4.420 nan 0.000 0.216 540 P C 2.049 179.299 177.300 -0.083 0.000 1.150 540 P CA 0.935 63.995 63.100 -0.068 0.000 0.843 540 P CB -0.164 31.576 31.700 0.066 0.000 0.787 541 L N -1.936 119.203 121.223 -0.140 0.000 2.141 541 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 541 L C 2.740 179.461 176.870 -0.249 0.000 1.094 541 L CA 1.064 55.816 54.840 -0.147 0.000 0.763 541 L CB -0.727 41.251 42.059 -0.136 0.000 0.908 541 L HN -0.058 nan 8.230 nan 0.000 0.437 542 M N -0.916 118.395 119.600 -0.482 0.000 2.200 542 M HA -0.097 4.382 4.480 -0.001 0.000 0.265 542 M C 2.314 178.322 176.300 -0.485 0.000 1.066 542 M CA 1.317 56.237 55.300 -0.633 0.000 1.127 542 M CB -0.675 31.120 32.600 -1.342 0.000 1.379 542 M HN 0.081 nan 8.290 nan 0.000 0.420 543 V N 0.183 119.832 119.914 -0.442 0.000 2.453 543 V HA -0.195 3.925 4.120 -0.001 0.000 0.247 543 V C 2.479 178.606 176.094 0.056 0.000 1.048 543 V CA 1.063 63.253 62.300 -0.183 0.000 1.049 543 V CB -0.683 31.001 31.823 -0.231 0.000 0.672 543 V HN 0.371 nan 8.190 nan 0.000 0.457 544 L N 0.516 121.780 121.223 0.068 0.000 2.079 544 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 544 L C 2.487 179.345 176.870 -0.019 0.000 1.081 544 L CA 1.951 56.858 54.840 0.112 0.000 0.752 544 L CB -0.671 41.438 42.059 0.083 0.000 0.896 544 L HN 0.445 nan 8.230 nan 0.000 0.433 545 N N -0.367 118.306 118.700 -0.044 0.000 2.084 545 N HA -0.266 4.473 4.740 -0.001 0.000 0.190 545 N C 1.891 177.380 175.510 -0.035 0.000 1.030 545 N CA 1.672 54.686 53.050 -0.060 0.000 0.849 545 N CB -0.093 38.369 38.487 -0.043 0.000 1.012 545 N HN 0.328 nan 8.380 nan 0.000 0.423 546 H N -0.469 118.563 119.070 -0.064 0.000 2.293 546 H HA -0.002 4.554 4.556 -0.001 0.000 0.300 546 H C 1.984 177.288 175.328 -0.039 0.000 1.082 546 H CA 2.143 58.176 56.048 -0.025 0.000 1.308 546 H CB -0.532 29.245 29.762 0.026 0.000 1.375 546 H HN 0.039 nan 8.280 nan 0.000 0.495 547 V N -0.086 119.882 119.914 0.091 0.000 2.250 547 V HA -0.299 3.820 4.120 -0.001 0.000 0.250 547 V C 2.565 178.470 176.094 -0.315 0.000 1.060 547 V CA 1.882 64.222 62.300 0.067 0.000 1.030 547 V CB -0.675 31.364 31.823 0.361 0.000 0.643 547 V HN 0.379 nan 8.190 nan 0.000 0.445 548 V N -0.161 119.452 119.914 -0.502 0.000 2.720 548 V HA -0.207 3.913 4.120 -0.001 0.000 0.256 548 V C 2.353 178.184 176.094 -0.439 0.000 1.082 548 V CA 1.739 63.520 62.300 -0.865 0.000 1.101 548 V CB -0.887 30.500 31.823 -0.727 0.000 0.693 548 V HN 0.519 nan 8.190 nan 0.000 0.479 549 R N -0.631 119.674 120.500 -0.325 0.000 2.275 549 R HA 0.065 4.405 4.340 -0.001 0.000 0.199 549 R C 0.615 176.755 176.300 -0.267 0.000 0.989 549 R CA 0.068 56.024 56.100 -0.239 0.000 1.016 549 R CB 0.044 30.224 30.300 -0.201 0.000 0.918 549 R HN 0.486 nan 8.270 nan 0.000 0.473 550 Q N 0.720 120.284 119.800 -0.394 0.000 2.312 550 Q HA 0.041 4.380 4.340 -0.001 0.000 0.236 550 Q C 0.465 176.258 176.000 -0.345 0.000 0.965 550 Q CA 0.094 55.616 55.803 -0.469 0.000 0.894 550 Q CB 0.880 29.055 28.738 -0.939 0.000 1.225 550 Q HN 0.014 nan 8.270 nan 0.000 0.478 551 D N 0.769 121.040 120.400 -0.216 0.000 2.117 551 D HA -0.142 4.498 4.640 -0.001 0.000 0.198 551 D C 1.730 178.015 176.300 -0.025 0.000 0.982 551 D CA 1.266 55.219 54.000 -0.079 0.000 0.828 551 D CB 0.012 40.808 40.800 -0.006 0.000 0.967 551 D HN 0.645 nan 8.370 nan 0.000 0.464 552 Y N 0.275 120.641 120.300 0.109 0.000 2.446 552 Y HA -0.087 4.462 4.550 -0.001 0.000 0.287 552 Y C 0.622 176.577 175.900 0.092 0.000 1.159 552 Y CA -0.278 57.909 58.100 0.146 0.000 1.297 552 Y CB -1.393 37.205 38.460 0.231 0.000 0.974 552 Y HN -0.185 nan 8.280 nan 0.000 0.557 553 F N 5.817 125.643 119.950 -0.207 0.000 2.472 553 F HA 0.385 4.911 4.527 -0.001 0.000 0.364 553 F C -2.254 173.334 175.800 -0.354 0.000 1.090 553 F CA -3.844 53.961 58.000 -0.326 0.000 1.188 553 F CB 0.512 39.352 39.000 -0.266 0.000 1.105 553 F HN -0.102 nan 8.300 nan 0.000 0.536 554 P HA 0.074 nan 4.420 nan 0.000 0.275 554 P C -0.355 176.474 177.300 -0.785 0.000 1.276 554 P CA -0.120 62.499 63.100 -0.802 0.000 0.782 554 P CB 0.861 32.101 31.700 -0.767 0.000 0.851 555 K N 2.693 122.901 120.400 -0.320 0.000 2.360 555 K HA -0.121 4.198 4.320 -0.001 0.000 0.201 555 K C 1.799 178.338 176.600 -0.102 0.000 1.046 555 K CA 1.465 57.693 56.287 -0.099 0.000 0.940 555 K CB -0.270 32.214 32.500 -0.026 0.000 0.748 555 K HN 0.449 nan 8.250 nan 0.000 0.465 556 A N 0.609 123.324 122.820 -0.176 0.000 2.235 556 A HA 0.017 4.336 4.320 -0.001 0.000 0.208 556 A C 1.678 179.192 177.584 -0.115 0.000 1.172 556 A CA 0.666 52.631 52.037 -0.121 0.000 0.786 556 A CB -0.309 18.617 19.000 -0.123 0.000 0.804 556 A HN 0.172 nan 8.150 nan 0.000 0.479 557 L N -1.871 119.249 121.223 -0.170 0.000 2.463 557 L HA 0.075 4.415 4.340 -0.001 0.000 0.219 557 L C 2.843 179.776 176.870 0.105 0.000 1.088 557 L CA 0.566 55.358 54.840 -0.080 0.000 0.849 557 L CB -0.541 41.382 42.059 -0.227 0.000 1.012 557 L HN 0.367 nan 8.230 nan 0.000 0.468 558 A N 2.079 125.005 122.820 0.177 0.000 1.881 558 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 558 A C 0.110 177.720 177.584 0.043 0.000 1.215 558 A CA 2.397 54.534 52.037 0.167 0.000 0.648 558 A CB -2.038 17.034 19.000 0.119 0.000 0.832 558 A HN 0.296 nan 8.150 nan 0.000 0.455 559 P HA -0.143 nan 4.420 nan 0.000 0.216 559 P C 1.651 178.959 177.300 0.013 0.000 1.150 559 P CA 1.163 64.243 63.100 -0.033 0.000 0.837 559 P CB -0.206 31.476 31.700 -0.031 0.000 0.786 560 L N -1.277 119.978 121.223 0.054 0.000 2.027 560 L HA -0.156 4.183 4.340 -0.001 0.000 0.206 560 L C 2.709 179.695 176.870 0.193 0.000 1.074 560 L CA 0.947 55.861 54.840 0.123 0.000 0.745 560 L CB -1.032 41.065 42.059 0.063 0.000 0.898 560 L HN -0.027 nan 8.230 nan 0.000 0.433 561 L N -0.393 120.900 121.223 0.116 0.000 2.046 561 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 561 L C 2.288 179.210 176.870 0.088 0.000 1.077 561 L CA 1.538 56.442 54.840 0.107 0.000 0.747 561 L CB -0.710 41.405 42.059 0.092 0.000 0.896 561 L HN 0.130 nan 8.230 nan 0.000 0.432 562 L N 0.418 121.644 121.223 0.005 0.000 1.971 562 L HA -0.195 4.145 4.340 -0.001 0.000 0.215 562 L C 2.560 179.396 176.870 -0.058 0.000 1.072 562 L CA 2.436 57.214 54.840 -0.103 0.000 0.758 562 L CB -1.579 40.330 42.059 -0.251 0.000 0.889 562 L HN 0.309 nan 8.230 nan 0.000 0.433 563 A N -1.322 121.480 122.820 -0.031 0.000 1.948 563 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 563 A C 2.067 179.521 177.584 -0.217 0.000 1.177 563 A CA 2.352 54.320 52.037 -0.115 0.000 0.636 563 A CB -1.061 17.859 19.000 -0.132 0.000 0.815 563 A HN 0.541 nan 8.150 nan 0.000 0.449 564 F N -1.381 118.548 119.950 -0.035 0.000 2.619 564 F HA 0.069 4.595 4.527 -0.001 0.000 0.293 564 F C 2.102 177.891 175.800 -0.018 0.000 1.119 564 F CA 0.700 58.685 58.000 -0.025 0.000 1.445 564 F CB 0.113 39.095 39.000 -0.030 0.000 1.119 564 F HN 0.009 nan 8.300 nan 0.000 0.573 565 V N -1.659 118.330 119.914 0.126 0.000 2.788 565 V HA -0.131 3.988 4.120 -0.001 0.000 0.251 565 V C 2.028 178.149 176.094 0.045 0.000 1.068 565 V CA 1.905 64.247 62.300 0.071 0.000 1.090 565 V CB -0.447 31.401 31.823 0.042 0.000 0.710 565 V HN 0.310 nan 8.190 nan 0.000 0.467 566 T N -0.598 113.971 114.554 0.026 0.000 3.122 566 T HA 0.067 4.416 4.350 -0.001 0.000 0.250 566 T C 0.819 175.520 174.700 0.002 0.000 1.067 566 T CA -0.181 61.944 62.100 0.042 0.000 0.966 566 T CB -0.388 68.525 68.868 0.076 0.000 1.002 566 T HN 0.311 nan 8.240 nan 0.000 0.542 567 K N 3.713 124.089 120.400 -0.041 0.000 2.294 567 K HA 0.131 4.451 4.320 -0.001 0.000 0.288 567 K C -2.325 174.257 176.600 -0.031 0.000 1.072 567 K CA -1.631 54.607 56.287 -0.082 0.000 0.960 567 K CB 0.606 33.017 32.500 -0.148 0.000 1.043 567 K HN 0.177 nan 8.250 nan 0.000 0.455 568 P HA 0.102 nan 4.420 nan 0.000 0.249 568 P C -1.006 176.289 177.300 -0.008 0.000 1.737 568 P CA 0.064 63.161 63.100 -0.004 0.000 1.128 568 P CB 0.226 31.927 31.700 0.002 0.000 1.942 569 N N -0.151 118.547 118.700 -0.004 0.000 2.861 569 N HA -0.035 4.705 4.740 -0.001 0.000 0.161 569 N C 0.632 176.145 175.510 0.005 0.000 1.467 569 N CA 0.275 53.325 53.050 -0.001 0.000 3.132 569 N CB -0.741 37.741 38.487 -0.008 0.000 1.405 569 N HN 0.385 nan 8.380 nan 0.000 1.031 570 G N 0.067 108.872 108.800 0.009 0.000 2.563 570 G HA2 0.546 4.505 3.960 -0.001 0.000 0.283 570 G HA3 0.546 4.505 3.960 -0.001 0.000 0.283 570 G C 1.231 176.149 174.900 0.031 0.000 1.309 570 G CA 0.325 45.440 45.100 0.026 0.000 1.022 570 G HN 0.123 nan 8.290 nan 0.000 0.501 571 A N -0.853 121.992 122.820 0.041 0.000 1.958 571 A HA -0.066 4.253 4.320 -0.001 0.000 0.221 571 A C 1.383 178.984 177.584 0.028 0.000 1.178 571 A CA 0.896 52.954 52.037 0.035 0.000 0.642 571 A CB -0.676 18.348 19.000 0.040 0.000 0.816 571 A HN 0.390 nan 8.150 nan 0.000 0.453 572 L N 0.926 122.166 121.223 0.028 0.000 2.597 572 L HA 0.036 4.375 4.340 -0.001 0.000 0.271 572 L C 0.913 177.794 176.870 0.018 0.000 1.157 572 L CA 0.842 55.693 54.840 0.018 0.000 0.928 572 L CB -0.069 42.002 42.059 0.019 0.000 1.216 572 L HN 0.396 nan 8.230 nan 0.000 0.481 573 E N 0.830 121.040 120.200 0.016 0.000 2.498 573 E HA 0.114 4.463 4.350 -0.001 0.000 0.203 573 E C 0.345 176.959 176.600 0.022 0.000 1.013 573 E CA 0.297 56.709 56.400 0.019 0.000 0.927 573 E CB 0.548 30.261 29.700 0.021 0.000 1.012 573 E HN 0.834 nan 8.360 nan 0.000 0.482 574 T N -3.591 110.976 114.554 0.022 0.000 2.587 574 T HA 0.158 4.507 4.350 -0.001 0.000 0.282 574 T C 0.139 174.861 174.700 0.037 0.000 1.018 574 T CA -0.596 61.523 62.100 0.032 0.000 1.120 574 T CB 0.774 69.670 68.868 0.046 0.000 1.538 574 T HN -0.056 nan 8.240 nan 0.000 0.480 575 C N 3.039 122.374 119.300 0.059 0.000 2.329 575 C HA 0.616 5.075 4.460 -0.001 0.000 0.399 575 C C 1.409 176.463 174.990 0.107 0.000 1.323 575 C CA -0.144 58.920 59.018 0.078 0.000 1.721 575 C CB -2.663 25.127 27.740 0.083 0.000 2.124 575 C HN 0.867 nan 8.230 nan 0.000 0.585 576 S N -0.026 115.682 115.700 0.012 0.000 2.542 576 S HA -0.021 4.448 4.470 -0.001 0.000 0.287 576 S C 0.947 175.538 174.600 -0.016 0.000 1.315 576 S CA 0.363 58.448 58.200 -0.191 0.000 1.037 576 S CB 0.284 63.313 63.200 -0.285 0.000 0.822 576 S HN 0.601 nan 8.310 nan 0.000 0.513 577 F N 2.098 122.121 119.950 0.122 0.000 2.220 577 F HA 0.263 4.790 4.527 -0.001 0.000 0.290 577 F C 2.519 178.419 175.800 0.167 0.000 1.080 577 F CA 0.204 58.285 58.000 0.136 0.000 1.318 577 F CB -1.222 37.854 39.000 0.127 0.000 1.063 577 F HN 0.606 nan 8.300 nan 0.000 0.498 578 A N 1.261 124.086 122.820 0.009 0.000 1.902 578 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 578 A C 2.312 179.887 177.584 -0.015 0.000 1.181 578 A CA 1.744 53.783 52.037 0.002 0.000 0.623 578 A CB -0.964 17.964 19.000 -0.121 0.000 0.818 578 A HN 0.414 nan 8.150 nan 0.000 0.443 579 R N -1.030 119.441 120.500 -0.049 0.000 2.117 579 R HA -0.266 4.073 4.340 -0.001 0.000 0.243 579 R C 2.107 178.440 176.300 0.057 0.000 1.143 579 R CA 2.249 58.347 56.100 -0.004 0.000 0.968 579 R CB -0.553 29.742 30.300 -0.008 0.000 0.863 579 R HN 0.746 nan 8.270 nan 0.000 0.444 580 H N 0.415 119.504 119.070 0.031 0.000 2.357 580 H HA 0.003 4.558 4.556 -0.001 0.000 0.301 580 H C 1.668 177.031 175.328 0.058 0.000 1.082 580 H CA 2.148 58.229 56.048 0.055 0.000 1.342 580 H CB -0.093 29.710 29.762 0.069 0.000 1.389 580 H HN 0.289 nan 8.280 nan 0.000 0.511 581 N N 0.344 119.021 118.700 -0.038 0.000 2.084 581 N HA -0.142 4.598 4.740 -0.001 0.000 0.190 581 N C 2.030 177.482 175.510 -0.097 0.000 1.030 581 N CA 1.153 54.154 53.050 -0.081 0.000 0.849 581 N CB -0.480 38.031 38.487 0.040 0.000 1.012 581 N HN 0.296 nan 8.380 nan 0.000 0.423 582 L N 1.998 123.186 121.223 -0.058 0.000 1.956 582 L HA -0.133 4.206 4.340 -0.001 0.000 0.216 582 L C 2.272 179.112 176.870 -0.050 0.000 1.073 582 L CA 1.465 56.270 54.840 -0.058 0.000 0.762 582 L CB -1.139 40.892 42.059 -0.046 0.000 0.889 582 L HN 0.135 nan 8.230 nan 0.000 0.433 583 L N -0.869 120.342 121.223 -0.021 0.000 2.021 583 L HA -0.334 4.005 4.340 -0.001 0.000 0.215 583 L C 2.735 179.682 176.870 0.128 0.000 1.074 583 L CA 2.012 56.898 54.840 0.076 0.000 0.760 583 L CB -0.600 41.541 42.059 0.137 0.000 0.889 583 L HN 0.556 nan 8.230 nan 0.000 0.433 584 Q N -0.615 119.138 119.800 -0.078 0.000 2.061 584 Q HA -0.223 4.116 4.340 -0.001 0.000 0.204 584 Q C 2.043 178.047 176.000 0.005 0.000 0.984 584 Q CA 2.509 58.263 55.803 -0.082 0.000 0.846 584 Q CB -0.025 28.550 28.738 -0.272 0.000 0.902 584 Q HN 0.497 nan 8.270 nan 0.000 0.421 585 T N 1.547 116.079 114.554 -0.036 0.000 2.720 585 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 585 T C 1.840 176.526 174.700 -0.023 0.000 1.037 585 T CA 1.297 63.377 62.100 -0.034 0.000 1.144 585 T CB -0.233 68.594 68.868 -0.067 0.000 0.864 585 T HN 0.245 nan 8.240 nan 0.000 0.444 586 L N -0.738 120.464 121.223 -0.035 0.000 2.046 586 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 586 L C 2.429 179.245 176.870 -0.090 0.000 1.077 586 L CA 1.553 56.342 54.840 -0.086 0.000 0.747 586 L CB -0.605 41.361 42.059 -0.154 0.000 0.896 586 L HN 0.275 nan 8.230 nan 0.000 0.432 587 Y N -0.041 120.239 120.300 -0.033 0.000 2.263 587 Y HA -0.157 4.392 4.550 -0.001 0.000 0.292 587 Y C 2.371 178.259 175.900 -0.020 0.000 1.130 587 Y CA 1.373 59.460 58.100 -0.022 0.000 1.179 587 Y CB -0.546 37.899 38.460 -0.025 0.000 0.998 587 Y HN 0.249 nan 8.280 nan 0.000 0.532 588 N N 0.086 118.862 118.700 0.126 0.000 2.289 588 N HA -0.110 4.630 4.740 -0.001 0.000 0.184 588 N C 0.531 176.061 175.510 0.034 0.000 1.016 588 N CA 0.230 53.318 53.050 0.062 0.000 0.872 588 N CB -0.039 38.468 38.487 0.032 0.000 0.973 588 N HN 0.205 nan 8.380 nan 0.000 0.433 589 I N 0.000 120.581 120.570 0.019 0.000 2.984 589 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 589 I CA 0.000 61.304 61.300 0.007 0.000 1.566 589 I CB 0.000 38.002 38.000 0.003 0.000 1.214 589 I HN 0.000 nan 8.210 nan 0.000 0.494