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 2ox7_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLIPKFRAWD TYEKEXLENV TPLFDDSNSX IAIITDFQIK GSPGTSEIEI DATA SEQUENCE GSYDTTFNWD EFPYVIXQST GLKDKNGVEI FEGDILVYDA PKKYAHRRSX DATA SEQUENCE HEIAYADGRF FWEFLDLVFC QSNILYRDGY LVIGNIHENP ELL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 L N 3.011 124.232 121.223 -0.004 0.000 2.372 3 L HA 0.664 5.000 4.340 -0.007 0.000 0.274 3 L C -0.898 175.949 176.870 -0.038 0.000 0.988 3 L CA -0.467 54.362 54.840 -0.019 0.000 0.833 3 L CB 1.092 43.163 42.059 0.019 0.000 1.236 3 L HN 0.248 nan 8.230 nan 0.000 0.410 4 I N 7.437 127.970 120.570 -0.062 0.000 2.517 4 I HA 0.178 4.344 4.170 -0.007 0.000 0.285 4 I C -1.663 174.386 176.117 -0.113 0.000 1.106 4 I CA -1.361 59.901 61.300 -0.062 0.000 1.402 4 I CB 0.626 38.592 38.000 -0.056 0.000 1.399 4 I HN 0.547 nan 8.210 nan 0.000 0.535 5 P HA 0.120 nan 4.420 nan 0.000 0.269 5 P C -0.867 176.279 177.300 -0.256 0.000 1.252 5 P CA -0.066 62.925 63.100 -0.182 0.000 0.780 5 P CB 0.328 32.052 31.700 0.041 0.000 0.829 6 K N 3.510 123.586 120.400 -0.540 0.000 2.468 6 K HA 0.587 4.903 4.320 -0.007 0.000 0.252 6 K C -1.564 174.743 176.600 -0.488 0.000 0.932 6 K CA -0.609 55.485 56.287 -0.322 0.000 0.794 6 K CB 1.127 33.534 32.500 -0.154 0.000 1.241 6 K HN 0.122 nan 8.250 nan 0.000 0.428 7 F N 2.310 122.425 119.950 0.275 0.000 2.588 7 F HA 0.557 5.081 4.527 -0.006 0.000 0.314 7 F C 0.012 175.971 175.800 0.265 0.000 1.069 7 F CA -0.815 57.375 58.000 0.318 0.000 0.931 7 F CB 1.905 41.024 39.000 0.198 0.000 1.260 7 F HN 0.477 nan 8.300 nan 0.000 0.465 8 R N 1.278 121.991 120.500 0.355 0.000 2.867 8 R HA 0.996 5.332 4.340 -0.007 0.000 0.268 8 R C -1.910 174.457 176.300 0.111 0.000 1.014 8 R CA -1.250 54.892 56.100 0.069 0.000 0.946 8 R CB 2.122 32.227 30.300 -0.325 0.000 1.208 8 R HN 0.737 nan 8.270 nan 0.000 0.477 9 A N 1.729 124.590 122.820 0.069 0.000 2.374 9 A HA 0.377 4.693 4.320 -0.007 0.000 0.305 9 A C -1.807 175.847 177.584 0.117 0.000 1.053 9 A CA -0.777 51.311 52.037 0.084 0.000 0.726 9 A CB 1.228 20.252 19.000 0.039 0.000 1.229 9 A HN 0.761 nan 8.150 nan 0.000 0.431 10 W N 3.755 124.980 121.300 -0.126 0.000 2.335 10 W HA 0.294 4.950 4.660 -0.007 0.000 0.306 10 W C -1.216 175.189 176.519 -0.191 0.000 1.216 10 W CA -0.018 57.224 57.345 -0.173 0.000 1.237 10 W CB 1.004 30.274 29.460 -0.318 0.000 1.243 10 W HN 0.730 nan 8.180 nan 0.000 0.493 11 D N 4.561 124.515 120.400 -0.743 0.000 2.365 11 D HA -0.006 4.630 4.640 -0.007 0.000 0.237 11 D C 1.441 177.081 176.300 -1.100 0.000 1.190 11 D CA 0.104 53.607 54.000 -0.829 0.000 0.867 11 D CB 1.254 41.713 40.800 -0.567 0.000 1.050 11 D HN 0.458 nan 8.370 nan 0.000 0.491 12 T N 1.165 115.245 114.554 -0.789 0.000 3.118 12 T HA -0.126 4.220 4.350 -0.007 0.000 0.260 12 T C 1.627 176.133 174.700 -0.324 0.000 1.139 12 T CA 0.412 62.234 62.100 -0.463 0.000 1.085 12 T CB -0.291 68.466 68.868 -0.185 0.000 0.934 12 T HN 0.463 nan 8.240 nan 0.000 0.518 13 Y N 2.015 122.009 120.300 -0.510 0.000 2.205 13 Y HA 0.185 4.731 4.550 -0.006 0.000 0.292 13 Y C 2.347 178.099 175.900 -0.247 0.000 1.119 13 Y CA 1.037 58.957 58.100 -0.301 0.000 1.117 13 Y CB 0.017 38.329 38.460 -0.246 0.000 1.037 13 Y HN 0.013 nan 8.280 nan 0.000 0.510 14 E N 0.641 120.631 120.200 -0.349 0.000 2.268 14 E HA -0.120 4.226 4.350 -0.007 0.000 0.195 14 E C 0.187 176.534 176.600 -0.423 0.000 0.995 14 E CA 0.916 57.094 56.400 -0.370 0.000 0.836 14 E CB -0.154 29.425 29.700 -0.201 0.000 0.763 14 E HN 0.251 nan 8.360 nan 0.000 0.491 15 K N 1.279 121.317 120.400 -0.604 0.000 3.393 15 K HA -0.206 4.110 4.320 -0.007 0.000 0.272 15 K C -0.259 175.873 176.600 -0.780 0.000 1.004 15 K CA 0.975 56.824 56.287 -0.731 0.000 0.764 15 K CB -1.341 31.065 32.500 -0.155 0.000 1.373 15 K HN 0.539 nan 8.250 nan 0.000 0.458 19 E N 2.121 122.329 120.200 0.012 0.000 2.227 19 E HA 0.371 4.717 4.350 -0.007 0.000 0.268 19 E C -0.248 176.397 176.600 0.074 0.000 0.990 19 E CA -0.635 55.778 56.400 0.023 0.000 0.856 19 E CB 1.241 30.951 29.700 0.018 0.000 1.159 19 E HN 0.569 nan 8.360 nan 0.000 0.401 20 N N -0.192 118.584 118.700 0.127 0.000 2.714 20 N HA -0.161 4.575 4.740 -0.007 0.000 0.253 20 N C -0.068 175.548 175.510 0.176 0.000 1.024 20 N CA 0.931 54.079 53.050 0.163 0.000 0.726 20 N CB -1.621 36.936 38.487 0.116 0.000 0.908 20 N HN 0.363 nan 8.380 nan 0.000 0.542 21 V N -2.541 117.489 119.914 0.193 0.000 2.837 21 V HA 0.746 4.862 4.120 -0.007 0.000 0.310 21 V C 0.743 176.960 176.094 0.205 0.000 1.059 21 V CA -0.253 62.138 62.300 0.152 0.000 1.004 21 V CB 2.175 34.034 31.823 0.059 0.000 1.045 21 V HN 0.161 nan 8.190 nan 0.000 0.465 22 T N 5.208 119.833 114.554 0.118 0.000 2.864 22 T HA 0.512 4.858 4.350 -0.007 0.000 0.310 22 T C -2.758 171.906 174.700 -0.059 0.000 1.040 22 T CA -0.801 61.342 62.100 0.072 0.000 0.977 22 T CB 1.378 70.281 68.868 0.060 0.000 0.976 22 T HN 0.824 nan 8.240 nan 0.000 0.459 23 P HA 0.470 nan 4.420 nan 0.000 0.282 23 P C -0.987 176.207 177.300 -0.177 0.000 1.249 23 P CA -0.630 62.325 63.100 -0.241 0.000 0.806 23 P CB 1.240 32.748 31.700 -0.320 0.000 0.984 24 L N 3.180 124.236 121.223 -0.279 0.000 2.356 24 L HA 0.498 4.834 4.340 -0.007 0.000 0.277 24 L C -0.357 176.310 176.870 -0.339 0.000 0.996 24 L CA -0.692 54.047 54.840 -0.169 0.000 0.822 24 L CB 1.169 43.152 42.059 -0.128 0.000 1.256 24 L HN 0.277 nan 8.230 nan 0.000 0.413 25 F N 0.976 120.877 119.950 -0.082 0.000 2.495 25 F HA 0.311 4.834 4.527 -0.007 0.000 0.327 25 F C 0.429 176.195 175.800 -0.056 0.000 1.103 25 F CA -0.797 57.161 58.000 -0.070 0.000 0.949 25 F CB 1.631 40.593 39.000 -0.063 0.000 1.142 25 F HN 0.501 nan 8.300 nan 0.000 0.457 26 D N 0.207 120.657 120.400 0.084 0.000 2.433 26 D HA 0.069 4.705 4.640 -0.007 0.000 0.255 26 D C 0.425 176.770 176.300 0.075 0.000 1.226 26 D CA -0.291 53.740 54.000 0.052 0.000 1.015 26 D CB 0.443 41.252 40.800 0.014 0.000 1.091 26 D HN 0.386 nan 8.370 nan 0.000 0.527 27 D N -1.394 119.035 120.400 0.048 0.000 2.263 27 D HA -0.113 4.523 4.640 -0.007 0.000 0.208 27 D C 1.668 177.992 176.300 0.040 0.000 0.971 27 D CA 1.428 55.451 54.000 0.039 0.000 0.867 27 D CB -0.270 40.546 40.800 0.027 0.000 0.929 27 D HN 0.439 nan 8.370 nan 0.000 0.492 28 S N -0.583 115.145 115.700 0.047 0.000 2.607 28 S HA -0.074 4.392 4.470 -0.007 0.000 0.224 28 S C 0.901 175.539 174.600 0.064 0.000 0.969 28 S CA 0.146 58.374 58.200 0.047 0.000 0.927 28 S CB -0.337 62.889 63.200 0.043 0.000 0.772 28 S HN 0.327 nan 8.310 nan 0.000 0.533 29 N N -0.023 118.734 118.700 0.094 0.000 2.818 29 N HA -0.149 4.587 4.740 -0.007 0.000 0.250 29 N C -0.710 174.962 175.510 0.270 0.000 1.108 29 N CA 0.544 53.669 53.050 0.126 0.000 0.745 29 N CB -1.289 37.207 38.487 0.014 0.000 1.104 29 N HN 0.473 nan 8.380 nan 0.000 0.557 33 A N 0.794 123.371 122.820 -0.405 0.000 2.586 33 A HA 0.824 5.140 4.320 -0.007 0.000 0.290 33 A C -1.985 175.567 177.584 -0.054 0.000 1.086 33 A CA -0.358 51.567 52.037 -0.187 0.000 0.665 33 A CB 1.545 20.485 19.000 -0.100 0.000 1.279 33 A HN 0.149 nan 8.150 nan 0.000 0.423 34 I N 0.385 120.974 120.570 0.032 0.000 2.692 34 I HA 0.564 4.730 4.170 -0.007 0.000 0.293 34 I C -1.777 174.341 176.117 0.002 0.000 1.200 34 I CA -0.910 60.347 61.300 -0.072 0.000 1.036 34 I CB 1.558 39.391 38.000 -0.278 0.000 1.258 34 I HN 0.601 nan 8.210 nan 0.000 0.421 35 I N 6.467 127.047 120.570 0.017 0.000 2.312 35 I HA 0.240 4.406 4.170 -0.007 0.000 0.290 35 I C 1.048 177.230 176.117 0.108 0.000 1.008 35 I CA -0.152 61.209 61.300 0.101 0.000 1.226 35 I CB 1.860 39.911 38.000 0.085 0.000 1.371 35 I HN 0.673 nan 8.210 nan 0.000 0.468 36 T N -0.075 114.544 114.554 0.108 0.000 3.022 36 T HA 0.163 4.510 4.350 -0.007 0.000 0.250 36 T C 0.064 174.833 174.700 0.116 0.000 1.060 36 T CA -0.049 62.099 62.100 0.081 0.000 1.013 36 T CB 0.028 68.908 68.868 0.020 0.000 0.982 36 T HN 0.579 nan 8.240 nan 0.000 0.508 37 D N 0.182 120.681 120.400 0.164 0.000 2.937 37 D HA 0.511 5.147 4.640 -0.007 0.000 0.215 37 D C -1.313 175.116 176.300 0.214 0.000 1.274 37 D CA -0.902 53.169 54.000 0.119 0.000 0.869 37 D CB 1.465 42.302 40.800 0.062 0.000 1.675 37 D HN 0.259 nan 8.370 nan 0.000 0.538 38 F N 0.432 120.407 119.950 0.040 0.000 2.668 38 F HA 0.682 5.205 4.527 -0.006 0.000 0.309 38 F C -1.540 174.275 175.800 0.026 0.000 1.117 38 F CA -0.747 57.271 58.000 0.030 0.000 0.951 38 F CB 1.371 40.385 39.000 0.022 0.000 1.323 38 F HN 0.279 nan 8.300 nan 0.000 0.451 39 Q N 1.432 121.308 119.800 0.126 0.000 2.433 39 Q HA 0.619 4.956 4.340 -0.007 0.000 0.279 39 Q C -1.744 174.374 176.000 0.197 0.000 1.105 39 Q CA -1.198 54.626 55.803 0.037 0.000 0.815 39 Q CB 3.275 32.018 28.738 0.009 0.000 1.403 39 Q HN 0.649 nan 8.270 nan 0.000 0.435 40 I N 2.123 122.778 120.570 0.140 0.000 2.306 40 I HA 0.196 4.362 4.170 -0.007 0.000 0.288 40 I C -0.516 175.643 176.117 0.070 0.000 1.036 40 I CA -0.140 61.238 61.300 0.130 0.000 1.221 40 I CB 0.715 38.797 38.000 0.136 0.000 1.385 40 I HN 0.140 nan 8.210 nan 0.000 0.472 41 K N 5.313 125.749 120.400 0.060 0.000 2.592 41 K HA 0.590 4.906 4.320 -0.007 0.000 0.212 41 K C -0.168 176.452 176.600 0.032 0.000 1.013 41 K CA -0.235 56.075 56.287 0.039 0.000 1.034 41 K CB 1.322 33.842 32.500 0.033 0.000 1.292 41 K HN 0.712 nan 8.250 nan 0.000 0.521 42 G N -0.366 108.452 108.800 0.029 0.000 2.753 42 G HA2 0.522 4.478 3.960 -0.007 0.000 0.285 42 G HA3 0.522 4.478 3.960 -0.007 0.000 0.285 42 G C -0.941 173.969 174.900 0.018 0.000 1.344 42 G CA -0.457 44.657 45.100 0.022 0.000 1.050 42 G HN 0.261 nan 8.290 nan 0.000 0.532 43 S N 0.135 115.844 115.700 0.014 0.000 2.612 43 S HA 0.402 4.868 4.470 -0.007 0.000 0.167 43 S C -2.143 172.463 174.600 0.010 0.000 0.961 43 S CA -0.597 57.610 58.200 0.012 0.000 1.085 43 S CB 1.416 64.622 63.200 0.011 0.000 1.477 43 S HN 0.503 nan 8.310 nan 0.000 0.413 44 P HA 0.349 nan 4.420 nan 0.000 0.269 44 P C 1.085 178.392 177.300 0.011 0.000 1.231 44 P CA 0.211 63.318 63.100 0.011 0.000 0.865 44 P CB 0.258 31.964 31.700 0.010 0.000 1.243 45 G N 0.253 109.059 108.800 0.009 0.000 3.233 45 G HA2 0.157 4.113 3.960 -0.007 0.000 0.234 45 G HA3 0.157 4.113 3.960 -0.007 0.000 0.234 45 G C 0.071 174.976 174.900 0.008 0.000 1.137 45 G CA 0.251 45.356 45.100 0.008 0.000 0.763 45 G HN 0.367 nan 8.290 nan 0.000 0.549 46 T N -0.809 113.751 114.554 0.009 0.000 3.317 46 T HA 0.548 4.894 4.350 -0.007 0.000 0.361 46 T C 0.115 174.821 174.700 0.011 0.000 1.499 46 T CA -0.452 61.653 62.100 0.008 0.000 1.529 46 T CB 0.707 69.579 68.868 0.006 0.000 0.997 46 T HN 0.126 nan 8.240 nan 0.000 0.624 47 S N 1.484 117.192 115.700 0.013 0.000 2.652 47 S HA 0.716 5.182 4.470 -0.007 0.000 0.270 47 S C -0.304 174.306 174.600 0.017 0.000 1.243 47 S CA -0.863 57.349 58.200 0.019 0.000 0.999 47 S CB 1.922 65.136 63.200 0.024 0.000 0.973 47 S HN 0.842 nan 8.310 nan 0.000 0.544 48 E N -0.306 119.909 120.200 0.024 0.000 2.383 48 E HA 0.478 4.824 4.350 -0.007 0.000 0.275 48 E C -1.600 175.023 176.600 0.038 0.000 0.918 48 E CA -0.821 55.592 56.400 0.021 0.000 0.764 48 E CB 1.531 31.241 29.700 0.017 0.000 1.252 48 E HN 0.699 nan 8.360 nan 0.000 0.449 49 I N 2.966 123.551 120.570 0.025 0.000 2.297 49 I HA 0.167 4.333 4.170 -0.007 0.000 0.291 49 I C 0.089 176.238 176.117 0.053 0.000 1.033 49 I CA -0.174 61.155 61.300 0.048 0.000 1.253 49 I CB 1.084 39.063 38.000 -0.035 0.000 1.396 49 I HN 0.412 nan 8.210 nan 0.000 0.476 50 E N 8.067 128.328 120.200 0.103 0.000 2.001 50 E HA 0.294 4.640 4.350 -0.007 0.000 0.279 50 E C -0.448 176.226 176.600 0.123 0.000 1.045 50 E CA -0.638 55.811 56.400 0.081 0.000 0.833 50 E CB 0.718 30.459 29.700 0.069 0.000 1.077 50 E HN 0.540 nan 8.360 nan 0.000 0.397 51 I N 3.886 124.496 120.570 0.066 0.000 2.533 51 I HA 0.039 4.205 4.170 -0.007 0.000 0.284 51 I C 1.361 177.544 176.117 0.111 0.000 1.109 51 I CA 0.278 61.630 61.300 0.087 0.000 1.412 51 I CB 1.109 39.067 38.000 -0.069 0.000 1.396 51 I HN 0.692 nan 8.210 nan 0.000 0.543 52 G N 3.721 112.619 108.800 0.163 0.000 2.724 52 G HA2 0.053 4.009 3.960 -0.007 0.000 0.205 52 G HA3 0.053 4.009 3.960 -0.007 0.000 0.205 52 G C 0.371 175.382 174.900 0.184 0.000 1.112 52 G CA 0.186 45.372 45.100 0.143 0.000 0.793 52 G HN 0.525 nan 8.290 nan 0.000 0.526 53 S N -0.892 114.943 115.700 0.224 0.000 2.572 53 S HA 0.688 5.154 4.470 -0.007 0.000 0.274 53 S C -1.183 173.592 174.600 0.291 0.000 1.150 53 S CA -0.849 57.479 58.200 0.214 0.000 0.944 53 S CB 0.980 64.247 63.200 0.112 0.000 1.071 53 S HN 0.667 nan 8.310 nan 0.000 0.479 54 Y N 1.092 121.422 120.300 0.050 0.000 2.788 54 Y HA 0.846 5.392 4.550 -0.007 0.000 0.335 54 Y C -1.630 174.311 175.900 0.067 0.000 1.287 54 Y CA -0.934 57.186 58.100 0.034 0.000 1.068 54 Y CB 0.919 39.401 38.460 0.037 0.000 1.340 54 Y HN 0.524 nan 8.280 nan 0.000 0.449 55 D N -0.242 120.185 120.400 0.044 0.000 2.623 55 D HA 0.542 5.179 4.640 -0.007 0.000 0.241 55 D C -1.563 174.916 176.300 0.299 0.000 1.241 55 D CA 0.128 54.192 54.000 0.106 0.000 0.788 55 D CB 2.677 43.625 40.800 0.246 0.000 1.413 55 D HN 0.985 nan 8.370 nan 0.000 0.429 56 T N -2.596 112.133 114.554 0.291 0.000 2.883 56 T HA 0.430 4.776 4.350 -0.007 0.000 0.301 56 T C 1.052 175.514 174.700 -0.396 0.000 1.158 56 T CA -0.035 61.991 62.100 -0.123 0.000 1.007 56 T CB 1.189 70.048 68.868 -0.015 0.000 1.186 56 T HN 0.304 nan 8.240 nan 0.000 0.499 57 T N -0.426 113.490 114.554 -1.062 0.000 3.051 57 T HA 0.041 4.387 4.350 -0.007 0.000 0.269 57 T C 1.075 175.541 174.700 -0.390 0.000 1.127 57 T CA 0.634 62.184 62.100 -0.917 0.000 1.107 57 T CB -0.715 67.565 68.868 -0.981 0.000 0.898 57 T HN 0.510 nan 8.240 nan 0.000 0.517 58 F N 1.818 121.743 119.950 -0.041 0.000 2.615 58 F HA 0.327 4.850 4.527 -0.006 0.000 0.297 58 F C 1.791 177.605 175.800 0.023 0.000 1.124 58 F CA -0.531 57.470 58.000 0.001 0.000 1.451 58 F CB -0.614 38.378 39.000 -0.015 0.000 1.103 58 F HN 0.169 nan 8.300 nan 0.000 0.569 59 N N -1.448 117.370 118.700 0.197 0.000 2.336 59 N HA -0.005 4.731 4.740 -0.007 0.000 0.189 59 N C -0.855 174.494 175.510 -0.268 0.000 1.113 59 N CA 0.341 53.388 53.050 -0.006 0.000 0.858 59 N CB 0.028 38.514 38.487 -0.001 0.000 0.970 59 N HN 0.191 nan 8.380 nan 0.000 0.471 60 W N -0.680 120.661 121.300 0.068 0.000 3.127 60 W HA 0.285 4.941 4.660 -0.006 0.000 0.330 60 W C 1.107 177.654 176.519 0.047 0.000 1.187 60 W CA -0.889 56.488 57.345 0.053 0.000 1.198 60 W CB 0.859 30.397 29.460 0.130 0.000 1.408 60 W HN -0.281 nan 8.180 nan 0.000 0.529 61 D N 0.711 121.271 120.400 0.268 0.000 2.091 61 D HA -0.130 4.506 4.640 -0.007 0.000 0.199 61 D C -0.202 176.219 176.300 0.202 0.000 0.980 61 D CA 1.337 55.448 54.000 0.185 0.000 0.831 61 D CB 0.330 41.209 40.800 0.131 0.000 0.987 61 D HN 0.509 nan 8.370 nan 0.000 0.460 62 E N -0.296 120.045 120.200 0.235 0.000 2.145 62 E HA 0.093 4.439 4.350 -0.007 0.000 0.262 62 E C -0.984 175.697 176.600 0.135 0.000 0.883 62 E CA -0.701 55.794 56.400 0.157 0.000 0.748 62 E CB 0.357 30.110 29.700 0.088 0.000 1.140 62 E HN -0.152 nan 8.360 nan 0.000 0.417 63 F N 7.465 127.368 119.950 -0.079 0.000 2.571 63 F HA 0.098 4.622 4.527 -0.006 0.000 0.390 63 F C -1.628 173.898 175.800 -0.457 0.000 1.043 63 F CA -1.899 55.935 58.000 -0.276 0.000 1.164 63 F CB 0.907 39.832 39.000 -0.126 0.000 1.049 63 F HN 0.438 nan 8.300 nan 0.000 0.552 64 P HA 0.059 nan 4.420 nan 0.000 0.243 64 P C -1.490 175.079 177.300 -1.218 0.000 1.672 64 P CA 0.264 62.695 63.100 -1.115 0.000 1.000 64 P CB -0.433 30.409 31.700 -1.430 0.000 1.562 65 Y N -0.931 118.909 120.300 -0.767 0.000 2.393 65 Y HA 0.431 4.977 4.550 -0.007 0.000 0.341 65 Y C 0.370 176.087 175.900 -0.305 0.000 0.988 65 Y CA -1.248 56.505 58.100 -0.579 0.000 1.078 65 Y CB 2.098 40.104 38.460 -0.757 0.000 1.203 65 Y HN -0.330 nan 8.280 nan 0.000 0.453 66 V N 5.347 125.228 119.914 -0.054 0.000 2.444 66 V HA 0.370 4.486 4.120 -0.007 0.000 0.294 66 V C -0.082 176.034 176.094 0.036 0.000 1.022 66 V CA -0.737 61.546 62.300 -0.028 0.000 0.850 66 V CB 1.020 32.747 31.823 -0.160 0.000 0.992 66 V HN 0.615 nan 8.190 nan 0.000 0.426 70 S N 0.285 115.626 115.700 -0.599 0.000 2.549 70 S HA 0.134 4.600 4.470 -0.007 0.000 0.279 70 S C 1.197 175.306 174.600 -0.818 0.000 1.321 70 S CA 0.575 58.078 58.200 -1.163 0.000 1.054 70 S CB 0.827 63.313 63.200 -1.190 0.000 0.899 70 S HN 0.690 nan 8.310 nan 0.000 0.497 71 T N 1.933 115.927 114.554 -0.934 0.000 3.085 71 T HA 0.215 4.561 4.350 -0.007 0.000 0.263 71 T C 1.568 175.952 174.700 -0.528 0.000 1.127 71 T CA 0.862 62.317 62.100 -1.074 0.000 1.103 71 T CB -0.699 67.729 68.868 -0.734 0.000 0.921 71 T HN 1.650 nan 8.240 nan 0.000 0.510 72 G N 0.948 109.479 108.800 -0.449 0.000 2.184 72 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.264 72 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.264 72 G C -0.053 174.710 174.900 -0.229 0.000 0.975 72 G CA 0.402 45.331 45.100 -0.285 0.000 0.642 72 G HN 0.642 nan 8.290 nan 0.000 0.536 73 L N -0.475 120.597 121.223 -0.252 0.000 2.334 73 L HA 0.697 5.033 4.340 -0.007 0.000 0.270 73 L C 0.452 177.237 176.870 -0.143 0.000 1.018 73 L CA -1.010 53.701 54.840 -0.216 0.000 0.811 73 L CB 1.622 43.482 42.059 -0.332 0.000 1.271 73 L HN -0.018 nan 8.230 nan 0.000 0.443 74 K N 0.362 120.705 120.400 -0.096 0.000 2.267 74 K HA 0.332 4.648 4.320 -0.007 0.000 0.246 74 K C -1.122 175.490 176.600 0.019 0.000 0.954 74 K CA -0.923 55.349 56.287 -0.024 0.000 0.824 74 K CB 1.946 34.439 32.500 -0.012 0.000 1.167 74 K HN 0.597 nan 8.250 nan 0.000 0.431 75 D N 0.656 121.100 120.400 0.074 0.000 2.447 75 D HA 0.003 4.640 4.640 -0.007 0.000 0.265 75 D C 0.786 177.148 176.300 0.104 0.000 1.250 75 D CA -0.332 53.745 54.000 0.128 0.000 1.046 75 D CB 0.610 41.512 40.800 0.170 0.000 1.095 75 D HN 0.226 nan 8.370 nan 0.000 0.555 76 K N -0.827 119.647 120.400 0.124 0.000 2.280 76 K HA -0.041 4.275 4.320 -0.007 0.000 0.202 76 K C 0.687 177.319 176.600 0.053 0.000 1.047 76 K CA 0.968 57.306 56.287 0.084 0.000 0.942 76 K CB -0.286 32.256 32.500 0.069 0.000 0.739 76 K HN 0.300 nan 8.250 nan 0.000 0.457 77 N N -0.426 118.307 118.700 0.056 0.000 2.268 77 N HA 0.123 4.859 4.740 -0.007 0.000 0.204 77 N C 0.252 175.787 175.510 0.041 0.000 1.124 77 N CA 0.793 53.867 53.050 0.041 0.000 0.838 77 N CB 0.822 39.333 38.487 0.039 0.000 0.994 77 N HN 0.324 nan 8.380 nan 0.000 0.489 78 G N -0.357 108.469 108.800 0.044 0.000 2.148 78 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.254 78 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.254 78 G C -0.040 174.887 174.900 0.045 0.000 0.981 78 G CA 0.173 45.295 45.100 0.036 0.000 0.670 78 G HN 0.206 nan 8.290 nan 0.000 0.528 79 V N 0.946 120.898 119.914 0.063 0.000 2.488 79 V HA 0.319 4.435 4.120 -0.007 0.000 0.277 79 V C 0.960 177.108 176.094 0.091 0.000 1.046 79 V CA -0.270 62.079 62.300 0.083 0.000 0.986 79 V CB 1.583 33.462 31.823 0.094 0.000 0.989 79 V HN 0.468 nan 8.190 nan 0.000 0.475 80 E N 4.305 124.569 120.200 0.106 0.000 2.376 80 E HA 0.198 4.544 4.350 -0.007 0.000 0.266 80 E C -0.702 175.981 176.600 0.139 0.000 1.009 80 E CA -0.247 56.192 56.400 0.065 0.000 0.902 80 E CB 0.572 30.311 29.700 0.065 0.000 0.972 80 E HN 0.560 nan 8.360 nan 0.000 0.439 81 I N 5.318 125.886 120.570 -0.002 0.000 2.331 81 I HA 0.228 4.394 4.170 -0.007 0.000 0.292 81 I C -0.453 175.598 176.117 -0.110 0.000 0.998 81 I CA -0.273 61.066 61.300 0.065 0.000 1.267 81 I CB 0.557 38.611 38.000 0.091 0.000 1.386 81 I HN 0.430 nan 8.210 nan 0.000 0.476 82 F N 3.373 123.290 119.950 -0.055 0.000 2.541 82 F HA 0.364 4.886 4.527 -0.007 0.000 0.331 82 F C 0.693 176.459 175.800 -0.057 0.000 1.057 82 F CA -0.900 57.055 58.000 -0.075 0.000 0.975 82 F CB 1.050 40.048 39.000 -0.002 0.000 1.246 82 F HN 0.381 nan 8.300 nan 0.000 0.484 83 E N 0.625 120.930 120.200 0.175 0.000 2.608 83 E HA 0.187 4.533 4.350 -0.007 0.000 0.259 83 E C 0.839 177.535 176.600 0.159 0.000 0.951 83 E CA 1.272 57.776 56.400 0.174 0.000 0.945 83 E CB 0.131 29.990 29.700 0.264 0.000 0.916 83 E HN 0.901 nan 8.360 nan 0.000 0.477 84 G N 3.202 112.041 108.800 0.065 0.000 2.217 84 G HA2 -0.231 3.726 3.960 -0.007 0.000 0.246 84 G HA3 -0.231 3.726 3.960 -0.007 0.000 0.246 84 G C 0.041 174.941 174.900 -0.001 0.000 0.990 84 G CA 0.039 45.149 45.100 0.017 0.000 0.627 84 G HN 0.582 nan 8.290 nan 0.000 0.522 85 D N 0.297 120.728 120.400 0.051 0.000 2.378 85 D HA 0.463 5.099 4.640 -0.007 0.000 0.238 85 D C 0.720 177.051 176.300 0.053 0.000 1.180 85 D CA 0.475 54.511 54.000 0.059 0.000 0.895 85 D CB 0.766 41.636 40.800 0.117 0.000 1.192 85 D HN 0.349 nan 8.370 nan 0.000 0.438 86 I N 1.958 122.568 120.570 0.066 0.000 2.418 86 I HA 0.200 4.366 4.170 -0.007 0.000 0.287 86 I C -0.711 175.496 176.117 0.150 0.000 1.008 86 I CA -0.671 60.681 61.300 0.086 0.000 1.104 86 I CB 1.279 39.296 38.000 0.029 0.000 1.264 86 I HN -0.016 nan 8.210 nan 0.000 0.438 87 L N 7.297 128.666 121.223 0.245 0.000 2.334 87 L HA 0.720 5.056 4.340 -0.007 0.000 0.273 87 L C -0.288 176.825 176.870 0.404 0.000 1.013 87 L CA -0.704 54.349 54.840 0.355 0.000 0.816 87 L CB 2.064 44.430 42.059 0.511 0.000 1.278 87 L HN 0.389 nan 8.230 nan 0.000 0.431 88 V N -0.827 119.311 119.914 0.374 0.000 2.914 88 V HA 0.537 4.653 4.120 -0.007 0.000 0.314 88 V C -1.065 175.114 176.094 0.141 0.000 1.084 88 V CA -1.010 61.472 62.300 0.303 0.000 0.963 88 V CB 1.615 33.512 31.823 0.124 0.000 1.025 88 V HN 0.573 nan 8.190 nan 0.000 0.432 89 Y N 2.144 122.291 120.300 -0.255 0.000 2.402 89 Y HA 0.427 4.975 4.550 -0.003 0.000 0.333 89 Y C 0.703 176.427 175.900 -0.293 0.000 1.076 89 Y CA -0.174 57.502 58.100 -0.707 0.000 1.299 89 Y CB 1.186 39.246 38.460 -0.666 0.000 1.197 89 Y HN 0.963 nan 8.280 nan 0.000 0.517 90 D N 5.028 124.938 120.400 -0.816 0.000 3.060 90 D HA 0.243 4.879 4.640 -0.007 0.000 0.245 90 D C -0.208 175.767 176.300 -0.541 0.000 1.274 90 D CA 0.004 53.707 54.000 -0.495 0.000 0.864 90 D CB -0.727 39.877 40.800 -0.326 0.000 1.073 90 D HN 0.646 nan 8.370 nan 0.000 0.473 91 A N 1.261 123.772 122.820 -0.515 0.000 2.425 91 A HA 0.422 4.738 4.320 -0.007 0.000 0.242 91 A C -2.029 175.496 177.584 -0.099 0.000 1.077 91 A CA -0.979 50.925 52.037 -0.222 0.000 0.781 91 A CB -0.039 18.994 19.000 0.055 0.000 1.020 91 A HN 0.267 nan 8.150 nan 0.000 0.494 92 P HA 0.021 nan 4.420 nan 0.000 0.266 92 P C -0.500 176.809 177.300 0.015 0.000 1.193 92 P CA 0.028 63.115 63.100 -0.022 0.000 0.770 92 P CB 0.344 32.041 31.700 -0.005 0.000 0.836 93 K N 3.476 123.877 120.400 0.001 0.000 2.250 93 K HA 0.035 4.351 4.320 -0.007 0.000 0.277 93 K C 0.241 176.842 176.600 0.003 0.000 1.091 93 K CA 0.434 56.717 56.287 -0.006 0.000 1.046 93 K CB -0.188 32.296 32.500 -0.027 0.000 0.982 93 K HN 0.255 nan 8.250 nan 0.000 0.429 94 K N 3.273 123.704 120.400 0.052 0.000 2.310 94 K HA 0.025 4.341 4.320 -0.007 0.000 0.290 94 K C -0.045 176.399 176.600 -0.260 0.000 1.077 94 K CA -0.682 55.649 56.287 0.073 0.000 0.922 94 K CB 0.243 32.934 32.500 0.317 0.000 1.057 94 K HN 0.336 nan 8.250 nan 0.000 0.479 95 Y N 2.543 122.717 120.300 -0.211 0.000 3.036 95 Y HA -0.207 4.338 4.550 -0.009 0.000 0.354 95 Y C 0.699 176.340 175.900 -0.431 0.000 1.267 95 Y CA 1.328 59.278 58.100 -0.250 0.000 1.606 95 Y CB 0.011 38.397 38.460 -0.122 0.000 1.164 95 Y HN 0.856 nan 8.280 nan 0.000 0.587 96 A N 4.133 126.308 122.820 -1.074 0.000 2.734 96 A HA -0.180 4.137 4.320 -0.007 0.000 0.294 96 A C -0.771 176.463 177.584 -0.583 0.000 1.455 96 A CA 1.167 52.614 52.037 -0.983 0.000 0.730 96 A CB -2.742 15.485 19.000 -1.288 0.000 1.077 96 A HN 1.519 nan 8.150 nan 0.000 0.448 97 H N -2.379 116.571 119.070 -0.200 0.000 3.029 97 H HA 0.743 5.296 4.556 -0.004 0.000 0.358 97 H C -0.285 174.987 175.328 -0.094 0.000 1.129 97 H CA -0.842 55.133 56.048 -0.122 0.000 1.230 97 H CB 0.613 30.328 29.762 -0.079 0.000 1.827 97 H HN 0.437 nan 8.280 nan 0.000 0.530 98 R N 1.931 122.460 120.500 0.049 0.000 2.543 98 R HA 0.351 4.687 4.340 -0.007 0.000 0.277 98 R C -0.191 176.129 176.300 0.033 0.000 1.074 98 R CA -0.704 55.401 56.100 0.008 0.000 1.076 98 R CB 0.905 31.189 30.300 -0.026 0.000 0.993 98 R HN 0.563 nan 8.270 nan 0.000 0.459 99 R N 1.068 121.582 120.500 0.023 0.000 2.438 99 R HA 0.063 4.399 4.340 -0.007 0.000 0.287 99 R C 0.603 176.901 176.300 -0.003 0.000 1.077 99 R CA -0.183 55.937 56.100 0.034 0.000 1.034 99 R CB 0.819 31.143 30.300 0.041 0.000 0.993 99 R HN 0.748 nan 8.270 nan 0.000 0.459 103 E N 3.944 124.263 120.200 0.199 0.000 2.331 103 E HA 0.242 4.588 4.350 -0.007 0.000 0.272 103 E C -0.206 176.380 176.600 -0.025 0.000 1.036 103 E CA -0.672 55.772 56.400 0.074 0.000 0.864 103 E CB 0.792 30.514 29.700 0.038 0.000 1.035 103 E HN 0.297 nan 8.360 nan 0.000 0.408 104 I N 2.986 123.496 120.570 -0.100 0.000 2.365 104 I HA 0.416 4.582 4.170 -0.007 0.000 0.291 104 I C 0.298 176.229 176.117 -0.311 0.000 1.004 104 I CA -0.186 60.939 61.300 -0.293 0.000 1.311 104 I CB 0.372 38.228 38.000 -0.240 0.000 1.401 104 I HN 0.556 nan 8.210 nan 0.000 0.491 105 A N 6.364 128.819 122.820 -0.609 0.000 2.532 105 A HA 0.711 5.027 4.320 -0.007 0.000 0.290 105 A C -1.854 175.516 177.584 -0.358 0.000 1.143 105 A CA -0.549 51.208 52.037 -0.468 0.000 0.728 105 A CB 1.781 20.433 19.000 -0.579 0.000 1.317 105 A HN 0.578 nan 8.150 nan 0.000 0.414 106 Y N 0.218 120.435 120.300 -0.138 0.000 2.393 106 Y HA 0.674 5.220 4.550 -0.007 0.000 0.341 106 Y C -0.176 175.796 175.900 0.121 0.000 0.988 106 Y CA 0.049 58.081 58.100 -0.114 0.000 1.078 106 Y CB 1.721 39.965 38.460 -0.361 0.000 1.203 106 Y HN 1.287 nan 8.280 nan 0.000 0.453 107 A N 4.181 126.779 122.820 -0.370 0.000 2.577 107 A HA 0.464 4.781 4.320 -0.007 0.000 0.297 107 A C -0.643 176.643 177.584 -0.496 0.000 1.060 107 A CA -0.203 51.695 52.037 -0.232 0.000 0.697 107 A CB 0.759 19.788 19.000 0.048 0.000 1.281 107 A HN 0.817 nan 8.150 nan 0.000 0.402 108 D N 0.410 120.628 120.400 -0.304 0.000 2.772 108 D HA -0.019 4.617 4.640 -0.007 0.000 0.233 108 D C 1.234 177.365 176.300 -0.282 0.000 1.143 108 D CA 3.345 57.210 54.000 -0.225 0.000 0.700 108 D CB -1.004 39.676 40.800 -0.201 0.000 1.076 108 D HN 2.436 nan 8.370 nan 0.000 0.430 109 G N -0.453 108.119 108.800 -0.379 0.000 2.195 109 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.224 109 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.224 109 G C 0.207 174.926 174.900 -0.302 0.000 0.990 109 G CA 0.417 45.394 45.100 -0.205 0.000 0.639 109 G HN 0.896 nan 8.290 nan 0.000 0.514 110 R N -1.123 118.979 120.500 -0.663 0.000 2.707 110 R HA 0.734 5.070 4.340 -0.007 0.000 0.272 110 R C -0.844 175.213 176.300 -0.406 0.000 1.011 110 R CA -1.149 54.752 56.100 -0.331 0.000 0.893 110 R CB 0.770 31.014 30.300 -0.094 0.000 1.233 110 R HN 0.023 nan 8.270 nan 0.000 0.464 111 F N 2.268 122.292 119.950 0.123 0.000 2.429 111 F HA 0.467 4.990 4.527 -0.006 0.000 0.348 111 F C 0.195 176.016 175.800 0.035 0.000 1.109 111 F CA 0.178 58.228 58.000 0.083 0.000 1.232 111 F CB 0.744 39.819 39.000 0.124 0.000 1.157 111 F HN 0.522 nan 8.300 nan 0.000 0.564 112 F N 0.129 119.930 119.950 -0.247 0.000 2.686 112 F HA 0.721 5.245 4.527 -0.006 0.000 0.311 112 F C -2.005 173.531 175.800 -0.441 0.000 1.128 112 F CA -1.943 55.833 58.000 -0.373 0.000 0.946 112 F CB 0.953 39.877 39.000 -0.125 0.000 1.336 112 F HN 0.346 nan 8.300 nan 0.000 0.457 113 W N 0.801 121.940 121.300 -0.267 0.000 2.520 113 W HA 0.711 5.367 4.660 -0.007 0.000 0.323 113 W C -0.979 175.564 176.519 0.039 0.000 1.062 113 W CA -1.885 55.326 57.345 -0.223 0.000 1.215 113 W CB 0.122 29.493 29.460 -0.147 0.000 1.340 113 W HN 0.651 nan 8.180 nan 0.000 0.516 114 E N 1.922 122.282 120.200 0.267 0.000 2.366 114 E HA 0.292 4.638 4.350 -0.007 0.000 0.266 114 E C -0.797 175.980 176.600 0.294 0.000 1.051 114 E CA -0.530 55.958 56.400 0.146 0.000 0.884 114 E CB 0.361 30.041 29.700 -0.033 0.000 1.006 114 E HN 0.424 nan 8.360 nan 0.000 0.417 115 F N -0.043 120.035 119.950 0.213 0.000 3.058 115 F HA -0.201 4.323 4.527 -0.006 0.000 0.295 115 F C -0.598 175.250 175.800 0.079 0.000 0.875 115 F CA 0.026 58.128 58.000 0.170 0.000 1.150 115 F CB -1.276 37.838 39.000 0.190 0.000 1.175 115 F HN 0.275 nan 8.300 nan 0.000 0.599 116 L N 1.418 122.659 121.223 0.029 0.000 2.436 116 L HA 0.453 4.789 4.340 -0.007 0.000 0.268 116 L C 0.943 177.761 176.870 -0.086 0.000 0.974 116 L CA -0.664 54.036 54.840 -0.232 0.000 0.826 116 L CB 1.076 42.586 42.059 -0.914 0.000 1.291 116 L HN 0.112 nan 8.230 nan 0.000 0.406 117 D N 3.610 123.967 120.400 -0.072 0.000 2.263 117 D HA -0.129 4.507 4.640 -0.007 0.000 0.208 117 D C 0.293 176.620 176.300 0.046 0.000 0.971 117 D CA 0.924 54.921 54.000 -0.006 0.000 0.867 117 D CB -0.003 40.790 40.800 -0.012 0.000 0.929 117 D HN 0.414 nan 8.370 nan 0.000 0.492 118 L N 0.954 122.218 121.223 0.070 0.000 2.399 118 L HA 0.244 4.580 4.340 -0.007 0.000 0.266 118 L C 0.303 177.431 176.870 0.430 0.000 1.114 118 L CA -1.127 53.846 54.840 0.221 0.000 0.804 118 L CB 2.065 44.276 42.059 0.254 0.000 1.146 118 L HN -0.263 nan 8.230 nan 0.000 0.451 119 V N 2.217 122.291 119.914 0.267 0.000 2.529 119 V HA -0.093 4.024 4.120 -0.007 0.000 0.292 119 V C 0.047 176.219 176.094 0.129 0.000 1.028 119 V CA 0.025 62.436 62.300 0.185 0.000 1.074 119 V CB 0.327 32.186 31.823 0.060 0.000 0.958 119 V HN 0.389 nan 8.190 nan 0.000 0.481 120 F N 7.690 127.487 119.950 -0.254 0.000 2.462 120 F HA 0.485 5.008 4.527 -0.007 0.000 0.360 120 F C 0.437 175.965 175.800 -0.454 0.000 1.134 120 F CA -0.564 56.920 58.000 -0.859 0.000 1.148 120 F CB -0.139 38.249 39.000 -1.020 0.000 1.147 120 F HN 0.731 nan 8.300 nan 0.000 0.550 121 C N 3.330 122.151 119.300 -0.797 0.000 3.321 121 C HA 0.390 4.846 4.460 -0.007 0.000 0.329 121 C C 1.022 175.697 174.990 -0.525 0.000 1.394 121 C CA -0.792 57.880 59.018 -0.577 0.000 1.291 121 C CB 1.260 28.842 27.740 -0.264 0.000 1.606 121 C HN 0.751 nan 8.230 nan 0.000 0.463 122 Q N 2.108 121.685 119.800 -0.372 0.000 2.061 122 Q HA -0.118 4.218 4.340 -0.007 0.000 0.204 122 Q C 2.277 178.203 176.000 -0.124 0.000 0.984 122 Q CA 3.162 58.813 55.803 -0.254 0.000 0.846 122 Q CB -0.279 28.356 28.738 -0.172 0.000 0.902 122 Q HN 1.057 nan 8.270 nan 0.000 0.421 123 S N -0.400 115.243 115.700 -0.094 0.000 2.382 123 S HA -0.122 4.344 4.470 -0.007 0.000 0.228 123 S C 1.797 176.427 174.600 0.051 0.000 1.027 123 S CA 1.199 59.388 58.200 -0.019 0.000 0.991 123 S CB -0.502 62.664 63.200 -0.055 0.000 0.823 123 S HN 0.381 nan 8.310 nan 0.000 0.469 124 N N 1.871 120.585 118.700 0.024 0.000 2.188 124 N HA 0.111 4.847 4.740 -0.007 0.000 0.184 124 N C 1.683 177.440 175.510 0.411 0.000 1.018 124 N CA 1.330 54.500 53.050 0.199 0.000 0.858 124 N CB -0.546 38.077 38.487 0.227 0.000 0.989 124 N HN 0.516 nan 8.380 nan 0.000 0.426 125 I N 0.673 121.379 120.570 0.227 0.000 2.264 125 I HA -0.240 3.926 4.170 -0.007 0.000 0.248 125 I C 1.629 178.008 176.117 0.436 0.000 1.111 125 I CA 1.029 62.548 61.300 0.365 0.000 1.382 125 I CB -0.084 37.951 38.000 0.058 0.000 1.060 125 I HN 0.073 nan 8.210 nan 0.000 0.418 126 L N -1.283 120.112 121.223 0.286 0.000 2.554 126 L HA 0.047 4.383 4.340 -0.007 0.000 0.225 126 L C 0.624 177.673 176.870 0.298 0.000 1.104 126 L CA -0.342 54.642 54.840 0.240 0.000 0.866 126 L CB -0.287 41.857 42.059 0.142 0.000 1.047 126 L HN 0.133 nan 8.230 nan 0.000 0.468 127 Y N 2.197 122.626 120.300 0.215 0.000 2.610 127 Y HA 0.035 4.583 4.550 -0.005 0.000 0.332 127 Y C 1.284 177.313 175.900 0.215 0.000 1.201 127 Y CA -0.285 57.925 58.100 0.184 0.000 1.465 127 Y CB 0.132 38.705 38.460 0.189 0.000 1.283 127 Y HN 0.124 nan 8.280 nan 0.000 0.563 128 R N 1.534 121.927 120.500 -0.179 0.000 3.883 128 R HA -0.350 3.986 4.340 -0.007 0.000 0.407 128 R C 0.976 177.252 176.300 -0.041 0.000 0.242 128 R CA 1.847 57.839 56.100 -0.179 0.000 1.306 128 R CB -1.231 28.917 30.300 -0.253 0.000 0.973 128 R HN 0.711 nan 8.270 nan 0.000 0.574 129 D N 1.428 121.793 120.400 -0.059 0.000 2.269 129 D HA 0.120 4.756 4.640 -0.007 0.000 0.208 129 D C 1.133 177.253 176.300 -0.299 0.000 0.963 129 D CA 1.696 55.520 54.000 -0.293 0.000 0.864 129 D CB -0.291 40.128 40.800 -0.636 0.000 0.936 129 D HN 0.692 nan 8.370 nan 0.000 0.505 130 G N -0.181 108.552 108.800 -0.112 0.000 2.814 130 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.677 130 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.677 130 G C -1.058 173.784 174.900 -0.098 0.000 1.429 130 G CA -0.768 44.380 45.100 0.079 0.000 0.868 130 G HN 0.170 nan 8.290 nan 0.000 0.553 131 Y N -0.910 119.511 120.300 0.202 0.000 2.387 131 Y HA 0.730 5.278 4.550 -0.004 0.000 0.336 131 Y C 1.001 177.000 175.900 0.165 0.000 1.067 131 Y CA -0.717 57.524 58.100 0.236 0.000 1.114 131 Y CB 1.759 40.473 38.460 0.424 0.000 1.208 131 Y HN 0.560 nan 8.280 nan 0.000 0.458 132 L N 2.828 124.203 121.223 0.254 0.000 2.381 132 L HA 0.524 4.860 4.340 -0.007 0.000 0.268 132 L C -0.928 176.068 176.870 0.210 0.000 0.997 132 L CA -1.359 53.591 54.840 0.185 0.000 0.818 132 L CB 1.990 44.099 42.059 0.084 0.000 1.310 132 L HN 0.279 nan 8.230 nan 0.000 0.416 133 V N 3.676 123.697 119.914 0.178 0.000 2.521 133 V HA 0.018 4.134 4.120 -0.007 0.000 0.286 133 V C 0.976 177.132 176.094 0.103 0.000 1.034 133 V CA 0.321 62.712 62.300 0.151 0.000 1.045 133 V CB 0.996 32.901 31.823 0.137 0.000 0.974 133 V HN 0.735 nan 8.190 nan 0.000 0.480 134 I N 1.776 122.398 120.570 0.087 0.000 4.154 134 I HA 0.762 4.928 4.170 -0.007 0.000 0.334 134 I C 0.678 176.811 176.117 0.027 0.000 1.371 134 I CA 0.322 61.652 61.300 0.051 0.000 1.110 134 I CB 0.518 38.544 38.000 0.044 0.000 1.085 134 I HN 0.694 nan 8.210 nan 0.000 0.398 135 G N 1.798 110.613 108.800 0.025 0.000 2.343 135 G HA2 0.262 4.219 3.960 -0.007 0.000 0.289 135 G HA3 0.262 4.219 3.960 -0.007 0.000 0.289 135 G C -2.126 172.760 174.900 -0.023 0.000 1.295 135 G CA -0.374 44.720 45.100 -0.010 0.000 0.869 135 G HN 0.591 nan 8.290 nan 0.000 0.522 136 N N -2.082 116.570 118.700 -0.081 0.000 2.647 136 N HA 0.526 5.262 4.740 -0.007 0.000 0.266 136 N C 1.188 176.568 175.510 -0.216 0.000 1.373 136 N CA -0.435 52.548 53.050 -0.112 0.000 0.807 136 N CB 1.322 39.760 38.487 -0.082 0.000 1.513 136 N HN 1.083 nan 8.380 nan 0.000 0.505 137 I N -3.504 116.895 120.570 -0.285 0.000 2.756 137 I HA -0.090 4.076 4.170 -0.007 0.000 0.262 137 I C 0.603 176.365 176.117 -0.592 0.000 1.225 137 I CA 1.002 62.060 61.300 -0.404 0.000 1.472 137 I CB -0.413 37.330 38.000 -0.430 0.000 1.094 137 I HN 0.456 nan 8.210 nan 0.000 0.454 138 H N 1.326 120.116 119.070 -0.467 0.000 2.361 138 H HA 0.144 4.696 4.556 -0.007 0.000 0.308 138 H C 1.755 176.404 175.328 -1.132 0.000 1.053 138 H CA 1.112 56.629 56.048 -0.885 0.000 1.377 138 H CB -0.115 28.862 29.762 -1.308 0.000 1.434 138 H HN 0.447 nan 8.280 nan 0.000 0.548 139 E N 0.900 120.496 120.200 -1.006 0.000 2.204 139 E HA -0.104 4.242 4.350 -0.007 0.000 0.195 139 E C -0.029 176.400 176.600 -0.285 0.000 0.990 139 E CA 0.784 56.791 56.400 -0.655 0.000 0.821 139 E CB 0.012 29.511 29.700 -0.336 0.000 0.750 139 E HN 0.438 nan 8.360 nan 0.000 0.477 140 N N 0.294 118.837 118.700 -0.261 0.000 2.757 140 N HA 0.073 4.809 4.740 -0.007 0.000 0.296 140 N C -2.224 173.197 175.510 -0.149 0.000 1.874 140 N CA -0.763 52.197 53.050 -0.150 0.000 0.885 140 N CB 1.269 39.689 38.487 -0.111 0.000 1.242 140 N HN 0.017 nan 8.380 nan 0.000 0.488 141 P HA -0.123 nan 4.420 nan 0.000 0.226 141 P C 0.131 177.378 177.300 -0.088 0.000 1.153 141 P CA 1.218 64.239 63.100 -0.131 0.000 0.777 141 P CB 0.412 32.058 31.700 -0.090 0.000 0.794 142 E N -1.409 118.749 120.200 -0.070 0.000 2.538 142 E HA 0.087 4.433 4.350 -0.007 0.000 0.207 142 E C 1.429 177.997 176.600 -0.055 0.000 1.002 142 E CA -0.360 56.009 56.400 -0.052 0.000 0.952 142 E CB -0.145 29.533 29.700 -0.037 0.000 1.031 142 E HN 0.026 nan 8.360 nan 0.000 0.476 143 L N 0.830 122.014 121.223 -0.065 0.000 2.056 143 L HA 0.004 4.340 4.340 -0.007 0.000 0.207 143 L C 0.801 177.634 176.870 -0.063 0.000 1.078 143 L CA 1.486 56.289 54.840 -0.060 0.000 0.749 143 L CB -0.084 41.938 42.059 -0.063 0.000 0.901 143 L HN 0.084 nan 8.230 nan 0.000 0.433 144 L N 0.000 121.183 121.223 -0.067 0.000 2.949 144 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 144 L CA 0.000 54.798 54.840 -0.069 0.000 0.813 144 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502