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 1zbx_1_B DATA FIRST_RESID 485 DATA SEQUENCE TEEEYVSPRF LVADGFLIDL AEEKPINPKD PRLLTLLKDH QRAMIDQMNL DATA SEQUENCE VKWNDFKKYQ DPIPLKAKTL FKFCKQIKKK FLRGADFKLH TLPXXXXXXX DATA SEQUENCE XXXXMTVLCS CVPILLDDQT VQYLYDDSLE H 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 485 T HA 0.000 nan 4.350 nan 0.000 0.228 485 T C 0.000 174.720 174.700 0.034 0.000 1.109 485 T CA 0.000 62.117 62.100 0.028 0.000 1.349 485 T CB 0.000 68.893 68.868 0.042 0.000 0.612 486 E N 1.334 121.553 120.200 0.031 0.000 2.312 486 E HA 0.499 4.877 4.350 0.047 0.000 0.267 486 E C -0.690 175.932 176.600 0.037 0.000 0.894 486 E CA -1.015 55.407 56.400 0.036 0.000 0.773 486 E CB 2.700 32.418 29.700 0.030 0.000 1.241 486 E HN 0.678 nan 8.360 nan 0.000 0.432 487 E N 1.987 122.213 120.200 0.044 0.000 2.222 487 E HA 0.383 4.761 4.350 0.047 0.000 0.272 487 E C -0.999 175.625 176.600 0.039 0.000 0.982 487 E CA -0.418 56.003 56.400 0.035 0.000 0.842 487 E CB 1.576 31.309 29.700 0.055 0.000 1.144 487 E HN 0.511 nan 8.360 nan 0.000 0.397 488 E N 2.943 123.146 120.200 0.003 0.000 2.552 488 E HA 0.094 4.472 4.350 0.047 0.000 0.297 488 E C -1.992 174.606 176.600 -0.003 0.000 1.038 488 E CA -0.565 55.867 56.400 0.054 0.000 0.856 488 E CB 0.677 30.412 29.700 0.058 0.000 1.222 488 E HN 0.545 nan 8.360 nan 0.000 0.422 489 Y N 3.344 123.648 120.300 0.006 0.000 2.600 489 Y HA 0.143 4.722 4.550 0.048 0.000 0.351 489 Y C 1.223 177.140 175.900 0.028 0.000 1.042 489 Y CA -0.074 58.027 58.100 0.001 0.000 1.333 489 Y CB 1.061 39.510 38.460 -0.018 0.000 1.172 489 Y HN 0.423 nan 8.280 nan 0.000 0.517 490 V N 1.704 121.689 119.914 0.118 0.000 2.720 490 V HA -0.147 4.001 4.120 0.047 0.000 0.256 490 V C 0.875 177.046 176.094 0.128 0.000 1.082 490 V CA 1.600 63.958 62.300 0.096 0.000 1.101 490 V CB -0.732 31.119 31.823 0.045 0.000 0.693 490 V HN 0.772 nan 8.190 nan 0.000 0.479 491 S N -3.135 112.675 115.700 0.183 0.000 2.655 491 S HA 0.381 4.880 4.470 0.047 0.000 0.266 491 S C -2.763 171.946 174.600 0.180 0.000 1.149 491 S CA -0.561 57.737 58.200 0.164 0.000 0.818 491 S CB 1.137 64.441 63.200 0.173 0.000 1.130 491 S HN -0.072 nan 8.310 nan 0.000 0.476 492 P HA 0.076 nan 4.420 nan 0.000 0.218 492 P C 1.455 178.778 177.300 0.038 0.000 1.149 492 P CA 0.855 63.998 63.100 0.072 0.000 0.817 492 P CB 0.037 31.740 31.700 0.006 0.000 0.785 493 R N -1.254 119.196 120.500 -0.084 0.000 2.090 493 R HA 0.081 4.449 4.340 0.047 0.000 0.219 493 R C 0.148 176.148 176.300 -0.501 0.000 1.100 493 R CA 0.476 56.371 56.100 -0.341 0.000 0.991 493 R CB -0.161 29.803 30.300 -0.560 0.000 0.893 493 R HN 0.077 nan 8.270 nan 0.000 0.443 494 F N 1.584 121.519 119.950 -0.024 0.000 2.415 494 F HA 0.337 4.891 4.527 0.047 0.000 0.348 494 F C -0.368 175.333 175.800 -0.166 0.000 1.119 494 F CA -1.138 56.813 58.000 -0.081 0.000 1.069 494 F CB 1.665 40.627 39.000 -0.063 0.000 1.124 494 F HN -0.042 nan 8.300 nan 0.000 0.472 495 L N 4.988 126.145 121.223 -0.110 0.000 2.356 495 L HA 0.675 5.043 4.340 0.047 0.000 0.277 495 L C -1.285 175.484 176.870 -0.168 0.000 0.996 495 L CA -0.664 53.944 54.840 -0.388 0.000 0.822 495 L CB 1.733 43.318 42.059 -0.790 0.000 1.256 495 L HN 0.329 nan 8.230 nan 0.000 0.413 496 V N 5.312 125.148 119.914 -0.130 0.000 2.333 496 V HA 0.878 5.026 4.120 0.047 0.000 0.274 496 V C 0.161 176.241 176.094 -0.023 0.000 1.028 496 V CA 0.096 62.376 62.300 -0.034 0.000 0.851 496 V CB 0.635 32.448 31.823 -0.017 0.000 1.000 496 V HN 0.992 nan 8.190 nan 0.000 0.456 497 A N 3.406 126.247 122.820 0.035 0.000 2.520 497 A HA 0.675 5.023 4.320 0.047 0.000 0.298 497 A C -0.053 177.614 177.584 0.139 0.000 1.051 497 A CA -0.508 51.566 52.037 0.063 0.000 0.690 497 A CB 1.098 20.125 19.000 0.044 0.000 1.281 497 A HN 0.792 nan 8.150 nan 0.000 0.402 498 D N 1.098 121.574 120.400 0.127 0.000 2.811 498 D HA -0.224 4.444 4.640 0.047 0.000 0.231 498 D C 1.115 177.566 176.300 0.252 0.000 1.157 498 D CA 2.633 56.736 54.000 0.172 0.000 0.716 498 D CB -1.285 39.617 40.800 0.169 0.000 1.077 498 D HN 2.192 nan 8.370 nan 0.000 0.428 499 G N -1.325 107.555 108.800 0.133 0.000 2.176 499 G HA2 -0.321 3.668 3.960 0.047 0.000 0.253 499 G HA3 -0.321 3.668 3.960 0.047 0.000 0.253 499 G C 0.101 174.922 174.900 -0.131 0.000 0.979 499 G CA 0.382 45.472 45.100 -0.016 0.000 0.641 499 G HN 0.399 nan 8.290 nan 0.000 0.530 500 F N -0.809 119.189 119.950 0.081 0.000 2.538 500 F HA 0.750 5.303 4.527 0.044 0.000 0.325 500 F C 0.160 176.009 175.800 0.081 0.000 1.066 500 F CA -1.447 56.639 58.000 0.143 0.000 0.946 500 F CB 1.698 40.791 39.000 0.154 0.000 1.199 500 F HN 0.027 nan 8.300 nan 0.000 0.473 501 L N 3.993 125.379 121.223 0.273 0.000 2.260 501 L HA 0.518 4.887 4.340 0.047 0.000 0.289 501 L C -0.793 176.206 176.870 0.216 0.000 1.057 501 L CA -0.150 54.775 54.840 0.142 0.000 0.811 501 L CB -0.057 42.004 42.059 0.003 0.000 1.184 501 L HN 0.408 nan 8.230 nan 0.000 0.429 502 I N 4.808 125.476 120.570 0.162 0.000 2.312 502 I HA 0.208 4.406 4.170 0.047 0.000 0.290 502 I C -0.174 176.023 176.117 0.133 0.000 1.008 502 I CA -0.499 60.878 61.300 0.129 0.000 1.226 502 I CB 1.250 39.263 38.000 0.022 0.000 1.371 502 I HN 0.534 nan 8.210 nan 0.000 0.468 503 D N 7.500 127.996 120.400 0.159 0.000 2.402 503 D HA 0.129 4.798 4.640 0.047 0.000 0.235 503 D C 0.954 177.188 176.300 -0.109 0.000 1.226 503 D CA -0.026 53.976 54.000 0.003 0.000 0.918 503 D CB 0.930 41.825 40.800 0.158 0.000 1.043 503 D HN 0.485 nan 8.370 nan 0.000 0.506 504 L N 2.907 124.003 121.223 -0.212 0.000 2.265 504 L HA -0.116 4.252 4.340 0.047 0.000 0.215 504 L C 2.369 179.178 176.870 -0.101 0.000 1.117 504 L CA 0.879 55.639 54.840 -0.134 0.000 0.782 504 L CB -0.169 41.793 42.059 -0.162 0.000 0.914 504 L HN 0.396 nan 8.230 nan 0.000 0.441 505 A N -0.805 121.913 122.820 -0.170 0.000 2.014 505 A HA -0.100 4.248 4.320 0.047 0.000 0.218 505 A C 2.110 179.667 177.584 -0.045 0.000 1.163 505 A CA 1.158 53.129 52.037 -0.109 0.000 0.652 505 A CB -0.061 18.848 19.000 -0.152 0.000 0.808 505 A HN 0.283 nan 8.150 nan 0.000 0.449 506 E N -0.746 119.436 120.200 -0.030 0.000 2.511 506 E HA 0.074 4.452 4.350 0.047 0.000 0.209 506 E C -0.501 176.122 176.600 0.037 0.000 0.986 506 E CA 0.182 56.592 56.400 0.016 0.000 0.974 506 E CB 0.146 29.869 29.700 0.038 0.000 1.030 506 E HN 0.670 nan 8.360 nan 0.000 0.490 507 E N 1.091 121.313 120.200 0.036 0.000 2.389 507 E HA -0.229 4.149 4.350 0.047 0.000 0.243 507 E C -0.129 176.512 176.600 0.068 0.000 1.154 507 E CA 0.829 57.269 56.400 0.066 0.000 0.723 507 E CB -1.550 28.194 29.700 0.073 0.000 1.261 507 E HN 0.321 nan 8.360 nan 0.000 0.390 508 K N -2.437 118.006 120.400 0.072 0.000 2.579 508 K HA 0.647 4.995 4.320 0.047 0.000 0.284 508 K C -3.403 173.274 176.600 0.129 0.000 0.990 508 K CA -2.203 54.133 56.287 0.082 0.000 0.880 508 K CB 2.130 34.687 32.500 0.096 0.000 1.488 508 K HN -0.284 nan 8.250 nan 0.000 0.425 509 P HA 0.273 nan 4.420 nan 0.000 0.274 509 P C -0.948 176.623 177.300 0.451 0.000 1.231 509 P CA -0.474 62.826 63.100 0.333 0.000 0.790 509 P CB 0.621 32.533 31.700 0.353 0.000 0.951 510 I N 1.860 122.633 120.570 0.339 0.000 2.608 510 I HA 0.324 4.522 4.170 0.047 0.000 0.295 510 I C -0.307 175.494 176.117 -0.526 0.000 1.049 510 I CA -1.139 60.175 61.300 0.023 0.000 1.063 510 I CB 1.705 39.740 38.000 0.058 0.000 1.248 510 I HN 0.202 nan 8.210 nan 0.000 0.424 511 N N 7.828 125.855 118.700 -1.122 0.000 2.447 511 N HA 0.096 4.864 4.740 0.047 0.000 0.263 511 N C -2.047 173.017 175.510 -0.742 0.000 1.226 511 N CA -1.130 50.999 53.050 -1.535 0.000 0.906 511 N CB 1.330 39.212 38.487 -1.007 0.000 1.060 511 N HN 0.332 nan 8.380 nan 0.000 0.468 512 P HA 0.021 nan 4.420 nan 0.000 0.239 512 P C 0.097 177.213 177.300 -0.307 0.000 1.184 512 P CA 1.069 63.944 63.100 -0.375 0.000 0.760 512 P CB 0.276 31.804 31.700 -0.288 0.000 0.884 513 K N -1.126 119.078 120.400 -0.326 0.000 2.373 513 K HA 0.059 4.407 4.320 0.047 0.000 0.202 513 K C 0.300 176.783 176.600 -0.195 0.000 1.025 513 K CA -0.205 55.949 56.287 -0.222 0.000 1.115 513 K CB 0.264 32.656 32.500 -0.181 0.000 0.858 513 K HN 0.068 nan 8.250 nan 0.000 0.525 514 D N 2.699 122.960 120.400 -0.231 0.000 2.401 514 D HA -0.011 4.657 4.640 0.047 0.000 0.254 514 D C -1.338 174.880 176.300 -0.137 0.000 1.192 514 D CA -1.520 52.379 54.000 -0.169 0.000 0.885 514 D CB 1.359 42.055 40.800 -0.173 0.000 1.147 514 D HN 0.008 nan 8.370 nan 0.000 0.478 515 P HA -0.186 nan 4.420 nan 0.000 0.217 515 P C 1.290 178.543 177.300 -0.077 0.000 1.148 515 P CA 0.779 63.831 63.100 -0.080 0.000 0.828 515 P CB 0.331 31.998 31.700 -0.056 0.000 0.783 516 R N -0.211 120.247 120.500 -0.069 0.000 2.119 516 R HA -0.118 4.250 4.340 0.047 0.000 0.246 516 R C 2.564 178.818 176.300 -0.076 0.000 1.146 516 R CA 1.290 57.360 56.100 -0.050 0.000 0.962 516 R CB -1.029 29.257 30.300 -0.024 0.000 0.863 516 R HN 0.296 nan 8.270 nan 0.000 0.442 517 L N 0.748 121.886 121.223 -0.141 0.000 2.187 517 L HA -0.205 4.164 4.340 0.047 0.000 0.213 517 L C 2.354 179.136 176.870 -0.146 0.000 1.100 517 L CA 0.916 55.632 54.840 -0.207 0.000 0.765 517 L CB -0.438 41.440 42.059 -0.301 0.000 0.904 517 L HN 0.242 nan 8.230 nan 0.000 0.437 518 L N -0.479 120.679 121.223 -0.109 0.000 2.079 518 L HA -0.204 4.164 4.340 0.047 0.000 0.210 518 L C 2.697 179.530 176.870 -0.061 0.000 1.081 518 L CA 2.018 56.808 54.840 -0.083 0.000 0.752 518 L CB -0.771 41.248 42.059 -0.066 0.000 0.896 518 L HN 0.518 nan 8.230 nan 0.000 0.433 519 T N -3.721 110.804 114.554 -0.048 0.000 3.021 519 T HA 0.043 4.421 4.350 0.047 0.000 0.245 519 T C 1.831 176.522 174.700 -0.014 0.000 1.028 519 T CA 0.034 62.119 62.100 -0.025 0.000 1.139 519 T CB -0.417 68.443 68.868 -0.013 0.000 0.884 519 T HN 0.124 nan 8.240 nan 0.000 0.457 520 L N 0.314 121.531 121.223 -0.011 0.000 2.187 520 L HA 0.199 4.567 4.340 0.047 0.000 0.213 520 L C 0.774 177.660 176.870 0.026 0.000 1.100 520 L CA 0.882 55.744 54.840 0.036 0.000 0.765 520 L CB -0.445 41.669 42.059 0.092 0.000 0.904 520 L HN 0.262 nan 8.230 nan 0.000 0.437 521 L N -0.808 120.386 121.223 -0.049 0.000 2.333 521 L HA 0.361 4.730 4.340 0.047 0.000 0.269 521 L C -0.190 176.630 176.870 -0.083 0.000 1.010 521 L CA -0.754 54.040 54.840 -0.076 0.000 0.818 521 L CB 2.061 44.023 42.059 -0.162 0.000 1.306 521 L HN -0.115 nan 8.230 nan 0.000 0.430 522 K N 0.687 121.023 120.400 -0.107 0.000 2.118 522 K HA 0.154 4.502 4.320 0.047 0.000 0.264 522 K C 0.104 176.623 176.600 -0.135 0.000 1.000 522 K CA -0.810 55.428 56.287 -0.081 0.000 0.929 522 K CB 1.018 33.511 32.500 -0.012 0.000 1.021 522 K HN 0.464 nan 8.250 nan 0.000 0.463 523 D N 1.565 121.936 120.400 -0.047 0.000 2.133 523 D HA -0.236 4.432 4.640 0.047 0.000 0.192 523 D C 1.791 178.068 176.300 -0.038 0.000 1.001 523 D CA 2.088 56.067 54.000 -0.035 0.000 0.844 523 D CB -0.370 40.436 40.800 0.011 0.000 0.944 523 D HN 0.738 nan 8.370 nan 0.000 0.447 524 H N 0.346 119.409 119.070 -0.012 0.000 2.422 524 H HA -0.033 4.551 4.556 0.047 0.000 0.298 524 H C 1.868 177.191 175.328 -0.010 0.000 1.098 524 H CA 1.521 57.564 56.048 -0.009 0.000 1.315 524 H CB -0.439 29.322 29.762 -0.002 0.000 1.382 524 H HN 0.190 nan 8.280 nan 0.000 0.523 525 Q N 0.363 119.768 119.800 -0.657 0.000 2.083 525 Q HA 0.011 4.380 4.340 0.047 0.000 0.198 525 Q C 2.369 178.246 176.000 -0.206 0.000 0.969 525 Q CA 0.966 56.509 55.803 -0.433 0.000 0.838 525 Q CB 0.019 28.496 28.738 -0.435 0.000 0.900 525 Q HN 0.474 nan 8.270 nan 0.000 0.436 526 R N 0.078 120.467 120.500 -0.185 0.000 2.189 526 R HA -0.022 4.347 4.340 0.047 0.000 0.223 526 R C 2.025 178.267 176.300 -0.097 0.000 1.092 526 R CA 0.808 56.824 56.100 -0.141 0.000 0.989 526 R CB -0.061 30.160 30.300 -0.131 0.000 0.876 526 R HN 0.190 nan 8.270 nan 0.000 0.457 527 A N 0.503 123.281 122.820 -0.070 0.000 1.930 527 A HA -0.097 4.251 4.320 0.047 0.000 0.215 527 A C 2.046 179.613 177.584 -0.028 0.000 1.176 527 A CA 0.780 52.796 52.037 -0.034 0.000 0.632 527 A CB -0.233 18.767 19.000 -0.001 0.000 0.819 527 A HN 0.174 nan 8.150 nan 0.000 0.445 528 M N -0.502 119.083 119.600 -0.025 0.000 2.149 528 M HA -0.116 4.392 4.480 0.047 0.000 0.261 528 M C 1.885 178.167 176.300 -0.031 0.000 1.064 528 M CA 1.507 56.801 55.300 -0.011 0.000 1.102 528 M CB -0.398 32.203 32.600 0.003 0.000 1.369 528 M HN 0.427 nan 8.290 nan 0.000 0.408 529 I N -0.623 119.912 120.570 -0.059 0.000 2.439 529 I HA -0.262 3.937 4.170 0.047 0.000 0.251 529 I C 1.802 177.878 176.117 -0.067 0.000 1.139 529 I CA 0.831 62.088 61.300 -0.072 0.000 1.438 529 I CB -0.549 37.384 38.000 -0.112 0.000 1.085 529 I HN 0.254 nan 8.210 nan 0.000 0.427 530 D N 0.756 121.119 120.400 -0.062 0.000 2.097 530 D HA -0.160 4.509 4.640 0.047 0.000 0.197 530 D C 2.030 178.306 176.300 -0.041 0.000 0.984 530 D CA 1.125 55.092 54.000 -0.055 0.000 0.826 530 D CB -0.190 40.581 40.800 -0.049 0.000 0.973 530 D HN 0.305 nan 8.370 nan 0.000 0.460 531 Q N -0.202 119.580 119.800 -0.030 0.000 2.500 531 Q HA 0.017 4.385 4.340 0.047 0.000 0.213 531 Q C 0.888 176.877 176.000 -0.019 0.000 0.974 531 Q CA 0.477 56.268 55.803 -0.020 0.000 0.918 531 Q CB -0.013 28.720 28.738 -0.009 0.000 0.980 531 Q HN 0.435 nan 8.270 nan 0.000 0.505 532 M N 0.418 120.002 119.600 -0.027 0.000 2.654 532 M HA 0.228 4.736 4.480 0.047 0.000 0.310 532 M C -0.492 175.786 176.300 -0.035 0.000 1.211 532 M CA -0.649 54.636 55.300 -0.024 0.000 0.947 532 M CB 1.212 33.799 32.600 -0.022 0.000 1.647 532 M HN -0.135 nan 8.290 nan 0.000 0.481 533 N N 1.921 120.601 118.700 -0.033 0.000 2.414 533 N HA 0.472 5.240 4.740 0.047 0.000 0.256 533 N C -1.469 174.003 175.510 -0.064 0.000 1.029 533 N CA -0.151 52.872 53.050 -0.046 0.000 0.948 533 N CB 0.628 39.093 38.487 -0.037 0.000 1.102 533 N HN 0.377 nan 8.380 nan 0.000 0.496 534 L N 1.957 123.129 121.223 -0.085 0.000 2.365 534 L HA 0.505 4.873 4.340 0.047 0.000 0.273 534 L C -0.202 176.578 176.870 -0.150 0.000 1.000 534 L CA -1.439 53.331 54.840 -0.117 0.000 0.819 534 L CB 1.808 43.804 42.059 -0.105 0.000 1.284 534 L HN 0.220 nan 8.230 nan 0.000 0.418 535 V N 2.611 122.381 119.914 -0.240 0.000 2.599 535 V HA -0.034 4.114 4.120 0.047 0.000 0.300 535 V C 0.514 176.528 176.094 -0.133 0.000 1.034 535 V CA -0.137 61.993 62.300 -0.283 0.000 1.115 535 V CB 0.087 31.591 31.823 -0.533 0.000 0.934 535 V HN 0.660 nan 8.190 nan 0.000 0.485 536 K N 4.871 125.168 120.400 -0.172 0.000 2.273 536 K HA 0.120 4.468 4.320 0.047 0.000 0.287 536 K C 0.141 176.691 176.600 -0.082 0.000 1.089 536 K CA -0.317 55.923 56.287 -0.078 0.000 0.909 536 K CB 0.557 32.998 32.500 -0.099 0.000 1.123 536 K HN 0.665 nan 8.250 nan 0.000 0.473 537 W N 1.890 123.044 121.300 -0.243 0.000 2.359 537 W HA -0.157 4.534 4.660 0.052 0.000 0.275 537 W C 1.300 177.783 176.519 -0.059 0.000 1.217 537 W CA 0.605 57.885 57.345 -0.108 0.000 1.196 537 W CB -0.536 28.977 29.460 0.089 0.000 1.129 537 W HN 0.637 nan 8.180 nan 0.000 0.566 538 N N -0.005 118.763 118.700 0.113 0.000 2.331 538 N HA -0.122 4.646 4.740 0.047 0.000 0.180 538 N C 0.970 176.492 175.510 0.020 0.000 1.019 538 N CA 1.241 54.337 53.050 0.077 0.000 0.881 538 N CB -0.437 38.075 38.487 0.040 0.000 0.972 538 N HN 0.157 nan 8.380 nan 0.000 0.435 539 D N -0.159 120.183 120.400 -0.097 0.000 2.309 539 D HA -0.077 4.591 4.640 0.047 0.000 0.212 539 D C 1.444 177.800 176.300 0.094 0.000 0.968 539 D CA 0.472 54.427 54.000 -0.075 0.000 0.882 539 D CB -0.247 40.450 40.800 -0.171 0.000 0.918 539 D HN 0.375 nan 8.370 nan 0.000 0.503 540 F N 0.987 121.026 119.950 0.149 0.000 2.367 540 F HA 0.013 4.564 4.527 0.040 0.000 0.298 540 F C 2.278 178.170 175.800 0.153 0.000 1.094 540 F CA 0.172 58.287 58.000 0.192 0.000 1.409 540 F CB 0.189 39.206 39.000 0.028 0.000 1.064 540 F HN -0.169 nan 8.300 nan 0.000 0.528 541 K N 0.970 121.519 120.400 0.248 0.000 2.113 541 K HA -0.264 4.084 4.320 0.047 0.000 0.208 541 K C 1.966 178.597 176.600 0.051 0.000 1.047 541 K CA 1.649 58.015 56.287 0.130 0.000 0.928 541 K CB -0.320 32.228 32.500 0.081 0.000 0.716 541 K HN 0.204 nan 8.250 nan 0.000 0.446 542 K N 0.584 120.949 120.400 -0.059 0.000 2.442 542 K HA -0.119 4.230 4.320 0.047 0.000 0.198 542 K C -0.409 175.961 176.600 -0.382 0.000 1.044 542 K CA 0.832 56.958 56.287 -0.269 0.000 0.948 542 K CB 0.078 32.317 32.500 -0.435 0.000 0.762 542 K HN 0.059 nan 8.250 nan 0.000 0.472 543 Y N 0.842 121.194 120.300 0.087 0.000 2.360 543 Y HA 0.190 4.766 4.550 0.043 0.000 0.337 543 Y C 1.081 177.014 175.900 0.056 0.000 1.039 543 Y CA -0.817 57.324 58.100 0.068 0.000 1.109 543 Y CB 1.893 40.398 38.460 0.075 0.000 1.201 543 Y HN -0.066 nan 8.280 nan 0.000 0.458 544 Q N 0.442 120.359 119.800 0.193 0.000 2.339 544 Q HA 0.046 4.414 4.340 0.047 0.000 0.205 544 Q C -0.458 175.634 176.000 0.153 0.000 0.925 544 Q CA 0.452 56.342 55.803 0.146 0.000 0.898 544 Q CB 0.555 29.364 28.738 0.119 0.000 1.013 544 Q HN 0.650 nan 8.270 nan 0.000 0.504 545 D N 1.524 122.001 120.400 0.128 0.000 2.277 545 D HA 0.229 4.897 4.640 0.047 0.000 0.250 545 D C -2.308 174.007 176.300 0.025 0.000 1.032 545 D CA -1.733 52.302 54.000 0.058 0.000 0.947 545 D CB 0.941 41.680 40.800 -0.102 0.000 1.159 545 D HN -0.070 nan 8.370 nan 0.000 0.460 546 P HA 0.181 nan 4.420 nan 0.000 0.271 546 P C -0.314 176.963 177.300 -0.040 0.000 1.218 546 P CA -0.066 63.016 63.100 -0.030 0.000 0.780 546 P CB 0.903 32.401 31.700 -0.337 0.000 0.901 547 I N 4.408 124.903 120.570 -0.124 0.000 2.331 547 I HA 0.260 4.458 4.170 0.047 0.000 0.292 547 I C -1.953 173.879 176.117 -0.475 0.000 0.998 547 I CA -2.704 58.443 61.300 -0.255 0.000 1.267 547 I CB 1.700 39.521 38.000 -0.297 0.000 1.386 547 I HN 0.132 nan 8.210 nan 0.000 0.476 548 P HA 0.343 nan 4.420 nan 0.000 0.287 548 P C -1.062 175.998 177.300 -0.401 0.000 1.281 548 P CA -0.182 62.320 63.100 -0.997 0.000 0.781 548 P CB 1.340 32.581 31.700 -0.764 0.000 0.903 549 L N 4.354 125.430 121.223 -0.244 0.000 2.362 549 L HA 0.438 4.806 4.340 0.047 0.000 0.271 549 L C 0.792 177.713 176.870 0.085 0.000 1.002 549 L CA -0.970 53.872 54.840 0.003 0.000 0.818 549 L CB 2.400 44.528 42.059 0.114 0.000 1.298 549 L HN 0.249 nan 8.230 nan 0.000 0.420 550 K N 2.436 122.883 120.400 0.077 0.000 2.290 550 K HA 0.619 4.967 4.320 0.047 0.000 0.250 550 K C -0.859 175.818 176.600 0.127 0.000 1.092 550 K CA -0.257 56.078 56.287 0.081 0.000 1.006 550 K CB 1.281 33.804 32.500 0.039 0.000 1.549 550 K HN 0.523 nan 8.250 nan 0.000 0.436 551 A N 3.974 126.920 122.820 0.211 0.000 2.876 551 A HA 0.260 4.608 4.320 0.047 0.000 0.309 551 A C 0.482 178.204 177.584 0.230 0.000 1.168 551 A CA -0.754 51.383 52.037 0.166 0.000 0.762 551 A CB 0.505 19.542 19.000 0.062 0.000 1.262 551 A HN 0.329 nan 8.150 nan 0.000 0.435 552 K N 0.332 120.831 120.400 0.166 0.000 2.147 552 K HA -0.090 4.258 4.320 0.047 0.000 0.205 552 K C 1.572 178.245 176.600 0.122 0.000 1.049 552 K CA 2.178 58.554 56.287 0.150 0.000 0.936 552 K CB -0.723 31.828 32.500 0.085 0.000 0.722 552 K HN 0.598 nan 8.250 nan 0.000 0.446 553 T N 2.449 117.070 114.554 0.110 0.000 2.770 553 T HA -0.090 4.289 4.350 0.047 0.000 0.263 553 T C 1.929 176.704 174.700 0.125 0.000 1.039 553 T CA 0.880 63.067 62.100 0.145 0.000 1.142 553 T CB -0.326 68.646 68.868 0.174 0.000 0.868 553 T HN 0.082 nan 8.240 nan 0.000 0.435 554 L N 0.751 121.959 121.223 -0.025 0.000 1.990 554 L HA -0.031 4.338 4.340 0.047 0.000 0.213 554 L C 1.894 178.590 176.870 -0.289 0.000 1.072 554 L CA 1.845 56.544 54.840 -0.234 0.000 0.755 554 L CB -0.790 40.919 42.059 -0.585 0.000 0.889 554 L HN 0.232 nan 8.230 nan 0.000 0.432 555 F N -0.434 119.496 119.950 -0.034 0.000 2.604 555 F HA -0.081 4.473 4.527 0.044 0.000 0.298 555 F C 2.422 178.175 175.800 -0.078 0.000 1.131 555 F CA 1.069 59.041 58.000 -0.046 0.000 1.457 555 F CB -0.400 38.574 39.000 -0.043 0.000 1.095 555 F HN 0.129 nan 8.300 nan 0.000 0.574 556 K N 0.121 120.514 120.400 -0.010 0.000 2.116 556 K HA -0.064 4.285 4.320 0.047 0.000 0.203 556 K C 1.254 177.589 176.600 -0.443 0.000 1.052 556 K CA 1.292 57.418 56.287 -0.267 0.000 0.952 556 K CB -0.099 32.129 32.500 -0.453 0.000 0.729 556 K HN 0.251 nan 8.250 nan 0.000 0.446 557 F N 0.016 119.973 119.950 0.012 0.000 2.721 557 F HA 0.197 4.751 4.527 0.046 0.000 0.301 557 F C 0.489 176.285 175.800 -0.007 0.000 1.096 557 F CA -0.778 57.225 58.000 0.004 0.000 1.308 557 F CB 0.554 39.548 39.000 -0.010 0.000 1.086 557 F HN -0.116 nan 8.300 nan 0.000 0.587 558 C N 1.435 120.797 119.300 0.103 0.000 2.350 558 C HA 0.324 4.813 4.460 0.047 0.000 0.348 558 C C 0.579 175.609 174.990 0.067 0.000 1.260 558 C CA -1.462 57.591 59.018 0.058 0.000 1.966 558 C CB 0.489 28.208 27.740 -0.036 0.000 2.380 558 C HN 0.220 nan 8.230 nan 0.000 0.535 559 K N 2.002 122.443 120.400 0.069 0.000 2.440 559 K HA 0.164 4.512 4.320 0.047 0.000 0.270 559 K C -0.051 176.601 176.600 0.088 0.000 0.980 559 K CA 0.597 56.926 56.287 0.071 0.000 0.953 559 K CB 0.349 32.889 32.500 0.066 0.000 0.925 559 K HN 0.667 nan 8.250 nan 0.000 0.497 560 Q N 1.330 121.186 119.800 0.093 0.000 2.451 560 Q HA 0.576 4.945 4.340 0.047 0.000 0.281 560 Q C -0.736 175.320 176.000 0.093 0.000 1.099 560 Q CA -0.841 55.032 55.803 0.117 0.000 0.806 560 Q CB 2.246 31.067 28.738 0.139 0.000 1.419 560 Q HN 0.584 nan 8.270 nan 0.000 0.427 561 I N -2.964 117.667 120.570 0.102 0.000 3.145 561 I HA 0.638 4.836 4.170 0.047 0.000 0.313 561 I C -1.065 175.078 176.117 0.043 0.000 1.122 561 I CA -1.314 60.025 61.300 0.066 0.000 0.987 561 I CB 1.862 39.905 38.000 0.071 0.000 1.236 561 I HN 0.151 nan 8.210 nan 0.000 0.453 562 K N 2.539 122.940 120.400 0.001 0.000 2.172 562 K HA 0.527 4.875 4.320 0.047 0.000 0.276 562 K C -0.889 175.640 176.600 -0.118 0.000 1.013 562 K CA -0.425 55.841 56.287 -0.035 0.000 0.913 562 K CB 1.466 33.944 32.500 -0.037 0.000 1.055 562 K HN 0.553 nan 8.250 nan 0.000 0.461 563 K N 1.459 121.745 120.400 -0.190 0.000 2.502 563 K HA 0.313 4.661 4.320 0.047 0.000 0.257 563 K C -1.279 174.953 176.600 -0.613 0.000 0.938 563 K CA -0.530 55.472 56.287 -0.476 0.000 0.819 563 K CB 1.383 33.467 32.500 -0.692 0.000 1.333 563 K HN 0.255 nan 8.250 nan 0.000 0.434 564 K N 3.035 122.998 120.400 -0.728 0.000 2.213 564 K HA 0.452 4.800 4.320 0.047 0.000 0.270 564 K C -0.939 175.186 176.600 -0.791 0.000 1.002 564 K CA -0.453 55.502 56.287 -0.553 0.000 0.868 564 K CB 0.789 33.100 32.500 -0.315 0.000 1.093 564 K HN 0.332 nan 8.250 nan 0.000 0.454 565 F N 1.264 121.106 119.950 -0.180 0.000 2.611 565 F HA 0.433 4.986 4.527 0.042 0.000 0.324 565 F C 0.056 175.785 175.800 -0.119 0.000 1.061 565 F CA -1.187 56.719 58.000 -0.157 0.000 0.954 565 F CB 1.100 39.965 39.000 -0.224 0.000 1.301 565 F HN 0.127 nan 8.300 nan 0.000 0.482 566 L N 1.737 123.051 121.223 0.152 0.000 2.326 566 L HA 0.453 4.821 4.340 0.047 0.000 0.278 566 L C 0.041 176.939 176.870 0.047 0.000 1.092 566 L CA -0.572 54.298 54.840 0.049 0.000 0.810 566 L CB 1.267 43.335 42.059 0.015 0.000 1.153 566 L HN 0.552 nan 8.230 nan 0.000 0.439 567 R N 2.833 123.319 120.500 -0.022 0.000 2.287 567 R HA 0.327 4.695 4.340 0.047 0.000 0.327 567 R C 0.086 176.322 176.300 -0.106 0.000 1.109 567 R CA -0.322 55.756 56.100 -0.037 0.000 1.013 567 R CB 0.734 31.008 30.300 -0.044 0.000 1.126 567 R HN 0.793 nan 8.270 nan 0.000 0.503 568 G N 1.200 109.917 108.800 -0.139 0.000 2.621 568 G HA2 0.272 4.260 3.960 0.047 0.000 0.271 568 G HA3 0.272 4.260 3.960 0.047 0.000 0.271 568 G C 0.511 175.231 174.900 -0.300 0.000 1.236 568 G CA -0.062 44.864 45.100 -0.290 0.000 0.958 568 G HN 0.673 nan 8.290 nan 0.000 0.512 569 A N -0.757 121.864 122.820 -0.332 0.000 2.251 569 A HA 0.170 4.518 4.320 0.047 0.000 0.209 569 A C 1.436 178.663 177.584 -0.595 0.000 1.187 569 A CA 1.286 53.025 52.037 -0.497 0.000 0.823 569 A CB -0.102 18.720 19.000 -0.295 0.000 0.846 569 A HN 0.560 nan 8.150 nan 0.000 0.486 570 D N -2.388 117.855 120.400 -0.262 0.000 2.340 570 D HA 0.113 4.782 4.640 0.047 0.000 0.217 570 D C 0.165 176.621 176.300 0.260 0.000 1.081 570 D CA -0.532 53.502 54.000 0.056 0.000 0.842 570 D CB -0.893 39.996 40.800 0.150 0.000 0.934 570 D HN 0.252 nan 8.370 nan 0.000 0.511 571 F N -0.507 119.495 119.950 0.088 0.000 3.034 571 F HA -0.277 4.279 4.527 0.048 0.000 0.286 571 F C 0.473 176.338 175.800 0.107 0.000 0.804 571 F CA 0.587 58.637 58.000 0.083 0.000 1.161 571 F CB -2.247 36.791 39.000 0.063 0.000 1.317 571 F HN 0.002 nan 8.300 nan 0.000 0.453 572 K N 0.121 120.666 120.400 0.241 0.000 2.280 572 K HA 0.858 5.206 4.320 0.047 0.000 0.234 572 K C -0.173 176.503 176.600 0.126 0.000 1.028 572 K CA -1.138 55.256 56.287 0.178 0.000 0.882 572 K CB 1.814 34.359 32.500 0.075 0.000 1.194 572 K HN -0.031 nan 8.250 nan 0.000 0.458 573 L N 1.719 122.890 121.223 -0.087 0.000 2.322 573 L HA 0.428 4.796 4.340 0.047 0.000 0.279 573 L C -0.638 176.091 176.870 -0.234 0.000 1.036 573 L CA -0.731 53.989 54.840 -0.200 0.000 0.807 573 L CB 0.974 42.555 42.059 -0.796 0.000 1.226 573 L HN 0.561 nan 8.230 nan 0.000 0.433 574 H N -0.700 118.343 119.070 -0.046 0.000 2.834 574 H HA 0.398 4.969 4.556 0.026 0.000 0.369 574 H C -0.392 175.055 175.328 0.199 0.000 1.174 574 H CA -0.764 55.316 56.048 0.054 0.000 1.165 574 H CB 1.359 31.144 29.762 0.038 0.000 1.820 574 H HN 0.442 nan 8.280 nan 0.000 0.558 575 T N 2.028 116.767 114.554 0.309 0.000 2.937 575 T HA -0.043 4.335 4.350 0.047 0.000 0.316 575 T C 1.413 176.201 174.700 0.147 0.000 1.079 575 T CA -0.292 61.959 62.100 0.251 0.000 1.131 575 T CB 0.574 69.551 68.868 0.182 0.000 1.000 575 T HN 0.268 nan 8.240 nan 0.000 0.549 576 L N 3.621 124.871 121.223 0.046 0.000 1.908 576 L HA 0.082 4.450 4.340 0.047 0.000 0.227 576 L C -0.873 175.996 176.870 -0.001 0.000 1.087 576 L CA 1.685 56.517 54.840 -0.012 0.000 0.797 576 L CB -2.171 39.835 42.059 -0.088 0.000 0.893 576 L HN 0.623 nan 8.230 nan 0.000 0.432 590 T N 1.219 115.751 114.554 -0.036 0.000 2.875 590 T HA 0.744 5.123 4.350 0.047 0.000 0.284 590 T C -0.247 174.431 174.700 -0.038 0.000 0.995 590 T CA -0.181 61.894 62.100 -0.041 0.000 1.060 590 T CB 2.144 70.981 68.868 -0.051 0.000 0.967 590 T HN 0.025 nan 8.240 nan 0.000 0.476 591 V N 3.988 123.875 119.914 -0.045 0.000 2.709 591 V HA 0.449 4.597 4.120 0.047 0.000 0.308 591 V C -0.773 175.288 176.094 -0.054 0.000 1.062 591 V CA -0.938 61.336 62.300 -0.043 0.000 0.901 591 V CB 1.973 33.749 31.823 -0.078 0.000 1.003 591 V HN 0.673 nan 8.190 nan 0.000 0.425 592 L N 5.173 126.375 121.223 -0.034 0.000 2.282 592 L HA 0.580 4.948 4.340 0.047 0.000 0.287 592 L C -0.329 176.546 176.870 0.008 0.000 1.075 592 L CA 0.366 55.181 54.840 -0.042 0.000 0.839 592 L CB 0.466 42.506 42.059 -0.033 0.000 1.219 592 L HN 0.858 nan 8.230 nan 0.000 0.434 593 C N 3.940 123.248 119.300 0.014 0.000 2.456 593 C HA 0.822 5.311 4.460 0.047 0.000 0.325 593 C C 0.392 175.435 174.990 0.089 0.000 1.217 593 C CA -0.445 58.610 59.018 0.062 0.000 1.687 593 C CB 1.055 28.742 27.740 -0.088 0.000 2.270 593 C HN 0.902 nan 8.230 nan 0.000 0.499 594 S N 4.056 119.816 115.700 0.100 0.000 2.554 594 S HA 0.813 5.311 4.470 0.047 0.000 0.278 594 S C -0.144 174.548 174.600 0.154 0.000 1.242 594 S CA -0.261 58.000 58.200 0.101 0.000 1.051 594 S CB 0.415 63.659 63.200 0.074 0.000 0.986 594 S HN 1.440 nan 8.310 nan 0.000 0.502 595 C N 0.184 119.603 119.300 0.198 0.000 3.320 595 C HA 0.812 5.300 4.460 0.047 0.000 0.335 595 C C -0.651 174.513 174.990 0.289 0.000 1.430 595 C CA -0.924 58.270 59.018 0.294 0.000 1.271 595 C CB 0.412 28.353 27.740 0.334 0.000 1.609 595 C HN 0.719 nan 8.230 nan 0.000 0.457 596 V N 2.303 122.387 119.914 0.283 0.000 2.427 596 V HA 0.603 4.751 4.120 0.047 0.000 0.286 596 V C -2.354 173.807 176.094 0.110 0.000 1.034 596 V CA -0.934 61.447 62.300 0.136 0.000 0.893 596 V CB 1.522 33.317 31.823 -0.046 0.000 0.982 596 V HN 0.846 nan 8.190 nan 0.000 0.452 597 P HA 0.609 nan 4.420 nan 0.000 0.298 597 P C -1.052 176.168 177.300 -0.134 0.000 1.314 597 P CA -0.510 62.549 63.100 -0.068 0.000 0.854 597 P CB 1.099 32.838 31.700 0.065 0.000 1.019 598 I N 0.275 120.685 120.570 -0.266 0.000 2.499 598 I HA 0.524 4.722 4.170 0.047 0.000 0.288 598 I C -1.121 174.927 176.117 -0.115 0.000 1.048 598 I CA -1.482 59.705 61.300 -0.189 0.000 1.062 598 I CB 1.985 39.663 38.000 -0.535 0.000 1.238 598 I HN 0.054 nan 8.210 nan 0.000 0.426 599 L N 7.283 128.566 121.223 0.100 0.000 2.315 599 L HA 0.504 4.873 4.340 0.047 0.000 0.283 599 L C -0.549 176.477 176.870 0.260 0.000 1.089 599 L CA 0.147 55.062 54.840 0.125 0.000 0.833 599 L CB 0.527 42.662 42.059 0.126 0.000 1.170 599 L HN 0.661 nan 8.230 nan 0.000 0.442 600 L N 3.615 124.949 121.223 0.185 0.000 2.567 600 L HA 0.337 4.705 4.340 0.047 0.000 0.238 600 L C 0.811 177.791 176.870 0.182 0.000 1.168 600 L CA -0.816 54.179 54.840 0.258 0.000 0.817 600 L CB 0.299 42.474 42.059 0.194 0.000 1.409 600 L HN 0.516 nan 8.230 nan 0.000 0.502 601 D N -0.639 119.858 120.400 0.163 0.000 2.213 601 D HA -0.127 4.541 4.640 0.047 0.000 0.205 601 D C 1.361 177.708 176.300 0.079 0.000 0.961 601 D CA 0.862 54.923 54.000 0.101 0.000 0.853 601 D CB -0.136 40.713 40.800 0.081 0.000 0.967 601 D HN 0.523 nan 8.370 nan 0.000 0.496 602 D N 0.079 120.531 120.400 0.085 0.000 2.351 602 D HA -0.154 4.515 4.640 0.047 0.000 0.216 602 D C 0.650 176.985 176.300 0.058 0.000 0.968 602 D CA 0.682 54.721 54.000 0.065 0.000 0.899 602 D CB 0.195 41.037 40.800 0.071 0.000 0.907 602 D HN -0.159 nan 8.370 nan 0.000 0.514 603 Q N -1.466 118.374 119.800 0.066 0.000 2.324 603 Q HA -0.182 4.187 4.340 0.047 0.000 0.200 603 Q C 0.075 176.101 176.000 0.044 0.000 0.645 603 Q CA 1.440 57.276 55.803 0.055 0.000 1.377 603 Q CB -2.973 25.792 28.738 0.045 0.000 1.486 603 Q HN 0.591 nan 8.270 nan 0.000 0.796 604 T N -2.048 112.533 114.554 0.044 0.000 2.884 604 T HA 0.545 4.923 4.350 0.047 0.000 0.298 604 T C 0.531 175.224 174.700 -0.011 0.000 0.998 604 T CA -0.539 61.579 62.100 0.030 0.000 1.124 604 T CB 1.836 70.729 68.868 0.043 0.000 0.931 604 T HN 0.026 nan 8.240 nan 0.000 0.531 605 V N 3.571 123.448 119.914 -0.063 0.000 2.498 605 V HA 0.375 4.523 4.120 0.047 0.000 0.279 605 V C 0.219 176.089 176.094 -0.373 0.000 1.048 605 V CA -0.502 61.663 62.300 -0.226 0.000 0.967 605 V CB 1.223 32.872 31.823 -0.291 0.000 0.988 605 V HN 0.995 nan 8.190 nan 0.000 0.473 606 Q N 3.963 123.491 119.800 -0.452 0.000 2.282 606 Q HA 0.449 4.818 4.340 0.047 0.000 0.260 606 Q C -1.685 173.945 176.000 -0.616 0.000 0.964 606 Q CA -0.276 55.260 55.803 -0.445 0.000 0.880 606 Q CB 1.354 29.820 28.738 -0.453 0.000 1.286 606 Q HN 0.611 nan 8.270 nan 0.000 0.445 607 Y N 3.050 123.287 120.300 -0.105 0.000 2.341 607 Y HA 0.511 5.086 4.550 0.041 0.000 0.337 607 Y C -0.515 175.322 175.900 -0.105 0.000 1.014 607 Y CA -0.827 57.248 58.100 -0.041 0.000 1.111 607 Y CB 1.337 39.884 38.460 0.144 0.000 1.194 607 Y HN 0.421 nan 8.280 nan 0.000 0.462 608 L N 5.337 126.601 121.223 0.068 0.000 2.333 608 L HA 0.487 4.855 4.340 0.047 0.000 0.280 608 L C -0.998 176.057 176.870 0.309 0.000 1.004 608 L CA -1.119 53.736 54.840 0.025 0.000 0.820 608 L CB 0.899 42.849 42.059 -0.181 0.000 1.247 608 L HN 0.644 nan 8.230 nan 0.000 0.416 609 Y N -0.457 119.923 120.300 0.133 0.000 2.562 609 Y HA 0.512 5.087 4.550 0.041 0.000 0.343 609 Y C -0.404 175.361 175.900 -0.226 0.000 1.025 609 Y CA -1.466 56.640 58.100 0.011 0.000 1.082 609 Y CB 1.049 39.439 38.460 -0.117 0.000 1.264 609 Y HN 0.426 nan 8.280 nan 0.000 0.478 610 D N 1.832 121.812 120.400 -0.700 0.000 2.358 610 D HA -0.017 4.651 4.640 0.047 0.000 0.258 610 D C 0.077 176.212 176.300 -0.274 0.000 1.223 610 D CA 0.489 53.927 54.000 -0.937 0.000 0.886 610 D CB 0.959 41.137 40.800 -1.037 0.000 1.120 610 D HN 0.887 nan 8.370 nan 0.000 0.482 611 D N 1.490 121.747 120.400 -0.239 0.000 2.363 611 D HA -0.118 4.550 4.640 0.047 0.000 0.220 611 D C 1.467 177.734 176.300 -0.055 0.000 0.994 611 D CA 0.603 54.533 54.000 -0.117 0.000 0.890 611 D CB 0.276 40.991 40.800 -0.141 0.000 0.906 611 D HN 0.261 nan 8.370 nan 0.000 0.530 612 S N -0.778 114.868 115.700 -0.090 0.000 2.631 612 S HA 0.144 4.642 4.470 0.047 0.000 0.217 612 S C 0.493 175.038 174.600 -0.092 0.000 0.958 612 S CA -0.485 57.673 58.200 -0.070 0.000 0.920 612 S CB -0.334 62.828 63.200 -0.063 0.000 0.776 612 S HN 0.145 nan 8.310 nan 0.000 0.517 613 L N 1.766 122.921 121.223 -0.115 0.000 2.334 613 L HA 0.586 4.954 4.340 0.047 0.000 0.276 613 L C -0.338 176.391 176.870 -0.234 0.000 1.014 613 L CA -0.704 54.012 54.840 -0.207 0.000 0.815 613 L CB 1.549 43.419 42.059 -0.317 0.000 1.268 613 L HN 0.137 nan 8.230 nan 0.000 0.428 614 E N 1.632 121.688 120.200 -0.241 0.000 2.156 614 E HA 0.360 4.738 4.350 0.047 0.000 0.279 614 E C -0.966 175.477 176.600 -0.261 0.000 0.965 614 E CA -0.549 55.767 56.400 -0.140 0.000 0.789 614 E CB 1.783 31.449 29.700 -0.056 0.000 1.098 614 E HN 0.459 nan 8.360 nan 0.000 0.397 615 H N 0.000 119.075 119.070 0.008 0.000 2.539 615 H HA 0.000 4.586 4.556 0.050 0.000 0.296 615 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 615 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 615 H HN 0.000 nan 8.280 nan 0.000 0.496