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 2oua_1_B DATA FIRST_RESID 15 DATA SEQUENCE DIIGGXXXXX XXXXXXXXLA YTMGGXRcSG FAAGQPGFVT AGHcVGTQXV DATA SEQUENCE SIGXXXXXXX XXXXXXXXNG RGVERSVXXF PXXXXGNDAA FVRGTSNFTL DATA SEQUENCE XXXXTTVSGS SXXXTAPIGS QVcRSGSTTX XXXXXXXXXX XGWYcGTIQA DATA SEQUENCE RNQTVSYXPQ GTVHSLTRTS VXXXcAEPGD SGGSFIGXXX XXTQAQGVTS DATA SEQUENCE GGSGcRXTGG TTFYQEVNPM LNSWNLRLRT 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 15 D HA 0.000 nan 4.640 nan 0.000 0.175 15 D C 0.000 176.184 176.300 -0.194 0.000 2.045 15 D CA 0.000 53.926 54.000 -0.123 0.000 0.868 15 D CB 0.000 40.749 40.800 -0.084 0.000 0.688 16 I N 3.067 123.514 120.570 -0.206 0.000 2.294 16 I HA 0.323 4.493 4.170 0.000 0.000 0.295 16 I C 0.463 176.482 176.117 -0.163 0.000 1.098 16 I CA 0.021 61.167 61.300 -0.257 0.000 1.277 16 I CB -0.516 37.368 38.000 -0.192 0.000 1.434 16 I HN 0.302 nan 8.210 nan 0.000 0.498 17 I N 4.229 124.679 120.570 -0.200 0.000 2.509 17 I HA 0.415 4.585 4.170 0.000 0.000 0.293 17 I C 0.928 176.927 176.117 -0.197 0.000 1.020 17 I CA -0.826 60.385 61.300 -0.149 0.000 1.088 17 I CB 2.157 40.080 38.000 -0.127 0.000 1.267 17 I HN 0.541 nan 8.210 nan 0.000 0.430 18 G N 3.485 112.180 108.800 -0.175 0.000 2.353 18 G HA2 0.443 4.403 3.960 0.000 0.000 0.239 18 G HA3 0.443 4.403 3.960 0.000 0.000 0.239 18 G C 0.342 175.118 174.900 -0.206 0.000 1.295 18 G CA 0.706 45.647 45.100 -0.265 0.000 0.884 18 G HN 1.167 nan 8.290 nan 0.000 0.537 34 A N 1.437 124.196 122.820 -0.101 0.000 2.351 34 A HA 0.708 5.028 4.320 0.000 0.000 0.257 34 A C -1.186 176.388 177.584 -0.016 0.000 1.087 34 A CA 0.158 52.129 52.037 -0.110 0.000 0.798 34 A CB 0.351 19.288 19.000 -0.104 0.000 1.033 34 A HN 0.716 nan 8.150 nan 0.000 0.488 35 Y N -1.062 119.194 120.300 -0.074 0.000 2.544 35 Y HA 0.727 5.277 4.550 0.000 0.000 0.342 35 Y C -0.199 175.706 175.900 0.008 0.000 1.062 35 Y CA -0.571 57.516 58.100 -0.021 0.000 1.023 35 Y CB 0.913 39.394 38.460 0.033 0.000 1.308 35 Y HN 0.798 nan 8.280 nan 0.000 0.457 36 T N 0.262 114.931 114.554 0.191 0.000 2.930 36 T HA 0.683 5.033 4.350 0.000 0.000 0.290 36 T C -0.265 174.525 174.700 0.150 0.000 1.052 36 T CA -0.889 61.261 62.100 0.084 0.000 1.017 36 T CB 1.844 70.731 68.868 0.032 0.000 1.137 36 T HN 0.898 nan 8.240 nan 0.000 0.511 37 M N -1.004 118.646 119.600 0.083 0.000 4.311 37 M HA 0.603 5.083 4.480 0.000 0.000 0.565 37 M C 0.724 177.049 176.300 0.041 0.000 1.923 37 M CA 0.104 55.452 55.300 0.079 0.000 0.604 37 M CB 0.496 33.163 32.600 0.111 0.000 1.527 37 M HN 1.256 nan 8.290 nan 0.000 0.607 38 G N -0.169 108.646 108.800 0.023 0.000 3.038 38 G HA2 0.087 4.047 3.960 0.000 0.000 0.197 38 G HA3 0.087 4.047 3.960 0.000 0.000 0.197 38 G C 0.322 175.220 174.900 -0.002 0.000 1.925 38 G CA -0.170 44.938 45.100 0.012 0.000 1.405 38 G HN 0.889 nan 8.290 nan 0.000 0.524 42 c N 0.967 119.204 118.600 -0.605 0.000 3.307 42 c HA 0.807 5.377 4.570 0.000 0.000 0.350 42 c C 0.305 173.982 174.090 -0.689 0.000 1.549 42 c CA -0.275 55.675 56.329 -0.630 0.000 1.396 42 c CB 2.403 44.506 42.510 -0.678 0.000 1.970 42 c HN 0.991 nan 8.230 nan 0.000 0.441 43 S N -0.655 114.842 115.700 -0.338 0.000 4.422 43 S HA 0.733 5.203 4.470 0.000 0.000 0.210 43 S C 0.703 175.340 174.600 0.062 0.000 1.082 43 S CA 0.421 58.535 58.200 -0.143 0.000 1.813 43 S CB 0.461 63.590 63.200 -0.118 0.000 0.877 43 S HN 1.026 nan 8.310 nan 0.000 0.755 44 G N -0.229 108.512 108.800 -0.100 0.000 2.508 44 G HA2 0.554 4.514 3.960 0.000 0.000 0.167 44 G HA3 0.554 4.514 3.960 0.000 0.000 0.167 44 G C -1.096 173.459 174.900 -0.574 0.000 1.534 44 G CA -0.118 44.867 45.100 -0.193 0.000 0.707 44 G HN 0.389 nan 8.290 nan 0.000 0.717 45 F N 0.678 120.731 119.950 0.172 0.000 2.596 45 F HA 0.699 5.226 4.527 0.000 0.000 0.311 45 F C 0.309 176.242 175.800 0.222 0.000 1.116 45 F CA -1.046 57.044 58.000 0.150 0.000 0.957 45 F CB 2.165 41.253 39.000 0.146 0.000 1.250 45 F HN 0.395 nan 8.300 nan 0.000 0.444 46 A N 1.990 125.015 122.820 0.341 0.000 2.462 46 A HA 0.736 5.056 4.320 0.000 0.000 0.243 46 A C -0.211 177.577 177.584 0.341 0.000 1.076 46 A CA 0.598 52.825 52.037 0.317 0.000 0.773 46 A CB -0.012 19.107 19.000 0.198 0.000 1.010 46 A HN 1.302 nan 8.150 nan 0.000 0.493 47 A N 0.978 124.029 122.820 0.386 0.000 2.610 47 A HA 0.637 4.957 4.320 0.000 0.000 0.291 47 A C 0.666 178.467 177.584 0.362 0.000 1.086 47 A CA -0.065 52.175 52.037 0.337 0.000 0.677 47 A CB 0.287 19.499 19.000 0.354 0.000 1.278 47 A HN 1.852 nan 8.150 nan 0.000 0.414 48 G N -0.183 108.628 108.800 0.019 0.000 2.916 48 G HA2 0.251 4.211 3.960 0.000 0.000 0.205 48 G HA3 0.251 4.211 3.960 0.000 0.000 0.205 48 G C 0.308 175.239 174.900 0.051 0.000 1.163 48 G CA 0.347 45.467 45.100 0.033 0.000 0.821 48 G HN 0.654 nan 8.290 nan 0.000 0.515 49 Q N 1.192 121.028 119.800 0.060 0.000 2.267 49 Q HA 0.248 4.588 4.340 0.000 0.000 0.255 49 Q C -2.243 173.842 176.000 0.143 0.000 0.923 49 Q CA -1.950 53.896 55.803 0.071 0.000 0.925 49 Q CB 1.653 30.418 28.738 0.046 0.000 1.195 49 Q HN 0.159 nan 8.270 nan 0.000 0.417 50 P HA 0.268 nan 4.420 nan 0.000 0.274 50 P C -0.350 177.072 177.300 0.202 0.000 1.231 50 P CA 0.116 63.344 63.100 0.213 0.000 0.790 50 P CB 1.425 33.260 31.700 0.224 0.000 0.951 51 G N 0.824 109.816 108.800 0.320 0.000 2.364 51 G HA2 0.559 4.519 3.960 0.000 0.000 0.286 51 G HA3 0.559 4.519 3.960 0.000 0.000 0.286 51 G C -1.915 173.135 174.900 0.249 0.000 1.241 51 G CA -0.765 44.370 45.100 0.059 0.000 0.887 51 G HN 0.566 nan 8.290 nan 0.000 0.484 52 F N -1.032 118.857 119.950 -0.103 0.000 2.678 52 F HA 0.736 5.263 4.527 0.000 0.000 0.308 52 F C -0.304 175.579 175.800 0.138 0.000 1.118 52 F CA -1.368 56.698 58.000 0.110 0.000 0.959 52 F CB 1.073 40.089 39.000 0.027 0.000 1.305 52 F HN 0.826 nan 8.300 nan 0.000 0.443 53 V N -0.254 120.006 119.914 0.577 0.000 2.785 53 V HA 0.912 5.032 4.120 0.000 0.000 0.300 53 V C -0.198 176.192 176.094 0.492 0.000 1.062 53 V CA 0.427 63.041 62.300 0.523 0.000 1.029 53 V CB 0.928 33.070 31.823 0.532 0.000 1.024 53 V HN 1.309 nan 8.190 nan 0.000 0.477 54 T N 1.554 116.345 114.554 0.394 0.000 2.649 54 T HA 0.689 5.039 4.350 0.000 0.000 0.305 54 T C -0.638 174.218 174.700 0.261 0.000 1.409 54 T CA 0.014 62.320 62.100 0.344 0.000 1.021 54 T CB 1.203 70.336 68.868 0.442 0.000 1.726 54 T HN 1.684 nan 8.240 nan 0.000 0.475 55 A N 0.032 122.942 122.820 0.150 0.000 2.327 55 A HA 0.624 4.944 4.320 0.000 0.000 0.283 55 A C 1.467 179.027 177.584 -0.041 0.000 1.127 55 A CA 0.301 52.358 52.037 0.033 0.000 0.810 55 A CB 0.258 19.147 19.000 -0.185 0.000 1.066 55 A HN 1.111 nan 8.150 nan 0.000 0.492 56 G N 0.363 109.201 108.800 0.064 0.000 2.448 56 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 56 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 56 G C 1.176 176.043 174.900 -0.054 0.000 1.135 56 G CA 1.107 46.273 45.100 0.109 0.000 0.784 56 G HN 1.032 nan 8.290 nan 0.000 0.543 57 H N -0.865 117.959 119.070 -0.410 0.000 2.561 57 H HA 0.030 4.586 4.556 0.000 0.000 0.278 57 H C 1.871 177.016 175.328 -0.305 0.000 1.014 57 H CA 0.925 56.496 56.048 -0.795 0.000 1.211 57 H CB -0.707 27.983 29.762 -1.786 0.000 1.365 57 H HN 0.281 nan 8.280 nan 0.000 0.594 58 c N 1.295 119.629 118.600 -0.443 0.000 2.464 58 c HA 0.123 4.693 4.570 0.000 0.000 0.278 58 c C 1.293 175.378 174.090 -0.008 0.000 1.375 58 c CA -0.240 55.973 56.329 -0.194 0.000 1.761 58 c CB -0.264 42.184 42.510 -0.104 0.000 1.944 58 c HN 0.250 nan 8.230 nan 0.000 0.509 59 V N 0.992 120.907 119.914 0.003 0.000 2.498 59 V HA 0.556 4.676 4.120 0.000 0.000 0.279 59 V C 1.165 177.237 176.094 -0.036 0.000 1.048 59 V CA 1.296 63.575 62.300 -0.036 0.000 0.967 59 V CB 0.751 32.553 31.823 -0.035 0.000 0.988 59 V HN 0.646 nan 8.190 nan 0.000 0.473 60 G N 3.832 112.596 108.800 -0.061 0.000 2.213 60 G HA2 -0.234 3.726 3.960 0.000 0.000 0.236 60 G HA3 -0.234 3.726 3.960 0.000 0.000 0.236 60 G C 0.428 175.300 174.900 -0.047 0.000 0.991 60 G CA 0.056 45.124 45.100 -0.053 0.000 0.629 60 G HN 0.699 nan 8.290 nan 0.000 0.517 61 T N 2.478 117.009 114.554 -0.039 0.000 2.853 61 T HA 0.430 4.780 4.350 0.000 0.000 0.298 61 T C 0.722 175.400 174.700 -0.038 0.000 0.978 61 T CA 0.506 62.594 62.100 -0.020 0.000 1.152 61 T CB 1.113 69.983 68.868 0.004 0.000 0.914 61 T HN 0.506 nan 8.240 nan 0.000 0.539 65 S N 2.885 118.695 115.700 0.182 0.000 2.532 65 S HA 0.871 5.341 4.470 0.000 0.000 0.299 65 S C -0.728 173.975 174.600 0.172 0.000 1.105 65 S CA -0.462 57.830 58.200 0.154 0.000 1.018 65 S CB 1.473 64.733 63.200 0.100 0.000 1.021 65 S HN 1.317 nan 8.310 nan 0.000 0.483 66 I N 2.589 123.241 120.570 0.136 0.000 2.563 66 I HA 0.582 4.752 4.170 0.000 0.000 0.285 66 I C 0.128 176.253 176.117 0.013 0.000 1.123 66 I CA 0.324 61.662 61.300 0.063 0.000 1.059 66 I CB 0.329 38.327 38.000 -0.004 0.000 1.229 66 I HN 0.898 nan 8.210 nan 0.000 0.442 84 G N 0.334 109.196 108.800 0.104 0.000 2.437 84 G HA2 0.715 4.675 3.960 0.000 0.000 0.319 84 G HA3 0.715 4.675 3.960 0.000 0.000 0.319 84 G C -0.545 174.527 174.900 0.286 0.000 1.158 84 G CA -0.388 44.854 45.100 0.238 0.000 0.899 84 G HN 0.114 nan 8.290 nan 0.000 0.502 85 R N -0.294 120.389 120.500 0.305 0.000 2.686 85 R HA 0.707 5.047 4.340 0.000 0.000 0.283 85 R C -0.188 176.088 176.300 -0.041 0.000 0.978 85 R CA -0.554 55.633 56.100 0.145 0.000 0.897 85 R CB 2.067 32.387 30.300 0.034 0.000 1.192 85 R HN 0.807 nan 8.270 nan 0.000 0.457 86 G N -0.204 108.551 108.800 -0.075 0.000 2.727 86 G HA2 0.631 4.591 3.960 0.000 0.000 0.289 86 G HA3 0.631 4.591 3.960 0.000 0.000 0.289 86 G C -1.313 173.439 174.900 -0.246 0.000 1.418 86 G CA -0.131 44.761 45.100 -0.346 0.000 0.818 86 G HN 0.395 nan 8.290 nan 0.000 0.486 87 V N -1.512 118.203 119.914 -0.331 0.000 6.054 87 V HA 0.724 4.844 4.120 0.000 0.000 0.082 87 V C 0.596 176.504 176.094 -0.309 0.000 0.991 87 V CA 1.048 63.200 62.300 -0.248 0.000 1.253 87 V CB 1.053 32.761 31.823 -0.192 0.000 2.395 87 V HN 1.001 nan 8.190 nan 0.000 0.360 88 E N -0.984 119.066 120.200 -0.251 0.000 2.330 88 E HA 0.250 4.600 4.350 0.000 0.000 0.204 88 E C -0.386 176.073 176.600 -0.236 0.000 1.024 88 E CA -0.330 55.962 56.400 -0.180 0.000 1.545 88 E CB 0.746 30.396 29.700 -0.084 0.000 3.224 88 E HN 0.419 nan 8.360 nan 0.000 1.075 89 R N 0.586 120.879 120.500 -0.344 0.000 2.621 89 R HA 0.592 4.932 4.340 0.000 0.000 0.284 89 R C -1.490 174.578 176.300 -0.387 0.000 0.998 89 R CA -0.641 55.098 56.100 -0.602 0.000 0.895 89 R CB 1.735 31.099 30.300 -1.560 0.000 1.195 89 R HN 0.048 nan 8.270 nan 0.000 0.450 90 S N 1.291 116.907 115.700 -0.141 0.000 2.563 90 S HA 0.622 5.092 4.470 0.000 0.000 0.279 90 S C -1.282 173.459 174.600 0.235 0.000 1.155 90 S CA -0.489 57.765 58.200 0.090 0.000 0.928 90 S CB 1.113 64.345 63.200 0.053 0.000 1.107 90 S HN 0.223 nan 8.310 nan 0.000 0.462 101 N N 0.334 119.122 118.700 0.146 0.000 2.890 101 N HA 0.571 5.311 4.740 0.000 0.000 0.317 101 N C -1.826 173.893 175.510 0.349 0.000 1.355 101 N CA -0.308 52.863 53.050 0.201 0.000 0.803 101 N CB 2.204 40.791 38.487 0.167 0.000 1.465 101 N HN 0.165 nan 8.380 nan 0.000 0.591 102 D N -0.013 120.612 120.400 0.375 0.000 2.714 102 D HA 0.507 5.147 4.640 0.000 0.000 0.264 102 D C -1.624 174.884 176.300 0.347 0.000 1.231 102 D CA -0.142 54.145 54.000 0.478 0.000 0.802 102 D CB 0.180 41.302 40.800 0.535 0.000 1.319 102 D HN 0.628 nan 8.370 nan 0.000 0.528 103 A N 0.452 123.490 122.820 0.363 0.000 2.454 103 A HA 1.021 5.341 4.320 0.000 0.000 0.302 103 A C -1.074 176.837 177.584 0.544 0.000 1.079 103 A CA -0.210 52.073 52.037 0.411 0.000 0.731 103 A CB 1.905 21.091 19.000 0.310 0.000 1.299 103 A HN 0.578 nan 8.150 nan 0.000 0.413 104 A N 0.023 123.174 122.820 0.552 0.000 2.597 104 A HA 0.702 5.022 4.320 0.000 0.000 0.292 104 A C -1.931 175.825 177.584 0.288 0.000 1.057 104 A CA -0.376 51.847 52.037 0.309 0.000 0.674 104 A CB 0.787 19.866 19.000 0.132 0.000 1.278 104 A HN 1.941 nan 8.150 nan 0.000 0.416 105 F N 1.461 121.296 119.950 -0.191 0.000 2.536 105 F HA 0.643 5.170 4.527 0.000 0.000 0.322 105 F C -1.176 174.413 175.800 -0.352 0.000 1.144 105 F CA -0.761 57.118 58.000 -0.203 0.000 0.924 105 F CB 1.939 40.805 39.000 -0.222 0.000 1.181 105 F HN 0.422 nan 8.300 nan 0.000 0.438 106 V N 6.989 126.143 119.914 -1.266 0.000 2.394 106 V HA 0.467 4.587 4.120 0.000 0.000 0.282 106 V C -0.136 175.067 176.094 -1.486 0.000 1.031 106 V CA -0.739 60.806 62.300 -1.258 0.000 0.881 106 V CB 1.438 32.336 31.823 -1.541 0.000 0.982 106 V HN 0.759 nan 8.190 nan 0.000 0.451 107 R N 3.499 123.408 120.500 -0.985 0.000 2.312 107 R HA 0.575 4.915 4.340 0.000 0.000 0.311 107 R C 0.344 176.182 176.300 -0.769 0.000 1.004 107 R CA -0.343 55.322 56.100 -0.724 0.000 0.902 107 R CB 1.250 31.350 30.300 -0.333 0.000 1.073 107 R HN 0.867 nan 8.270 nan 0.000 0.457 108 G N 1.396 109.618 108.800 -0.964 0.000 2.378 108 G HA2 0.109 4.069 3.960 0.000 0.000 0.255 108 G HA3 0.109 4.069 3.960 0.000 0.000 0.255 108 G C 0.778 175.212 174.900 -0.776 0.000 1.270 108 G CA -0.252 43.822 45.100 -1.710 0.000 0.876 108 G HN 0.808 nan 8.290 nan 0.000 0.521 109 T N -1.878 112.310 114.554 -0.611 0.000 3.001 109 T HA 0.363 4.713 4.350 0.000 0.000 0.251 109 T C 0.856 175.449 174.700 -0.177 0.000 1.040 109 T CA 0.536 62.459 62.100 -0.295 0.000 0.985 109 T CB 0.135 68.874 68.868 -0.216 0.000 1.011 109 T HN 1.264 nan 8.240 nan 0.000 0.509 110 S N 0.992 116.598 115.700 -0.156 0.000 2.560 110 S HA 0.434 4.904 4.470 0.000 0.000 0.283 110 S C -1.097 173.584 174.600 0.134 0.000 1.141 110 S CA -0.896 57.300 58.200 -0.008 0.000 0.902 110 S CB 0.686 63.887 63.200 0.002 0.000 1.104 110 S HN 0.141 nan 8.310 nan 0.000 0.454 111 N N 0.254 119.038 118.700 0.141 0.000 2.714 111 N HA -0.145 4.595 4.740 0.000 0.000 0.253 111 N C -1.484 174.219 175.510 0.321 0.000 1.024 111 N CA 0.919 54.077 53.050 0.180 0.000 0.726 111 N CB -1.372 37.190 38.487 0.125 0.000 0.908 111 N HN 0.585 nan 8.380 nan 0.000 0.542 112 F N 0.466 120.425 119.950 0.015 0.000 2.375 112 F HA 0.301 4.828 4.527 0.000 0.000 0.361 112 F C 0.667 176.486 175.800 0.032 0.000 1.117 112 F CA -0.510 57.507 58.000 0.028 0.000 1.037 112 F CB 1.451 40.468 39.000 0.028 0.000 1.192 112 F HN -0.224 nan 8.300 nan 0.000 0.452 113 T N 5.949 120.551 114.554 0.081 0.000 2.788 113 T HA 0.520 4.870 4.350 0.000 0.000 0.296 113 T C 0.375 175.093 174.700 0.030 0.000 1.009 113 T CA -0.488 61.647 62.100 0.058 0.000 0.949 113 T CB 0.528 69.409 68.868 0.021 0.000 0.946 113 T HN 0.261 nan 8.240 nan 0.000 0.453 120 T N -0.237 114.340 114.554 0.037 0.000 2.895 120 T HA 0.720 5.070 4.350 0.000 0.000 0.283 120 T C -0.388 174.363 174.700 0.085 0.000 1.014 120 T CA -0.716 61.414 62.100 0.050 0.000 1.037 120 T CB 1.369 70.254 68.868 0.028 0.000 1.006 120 T HN 0.798 nan 8.240 nan 0.000 0.468 121 V N 3.419 123.389 119.914 0.093 0.000 2.350 121 V HA 0.455 4.575 4.120 0.000 0.000 0.276 121 V C 1.075 177.196 176.094 0.046 0.000 1.028 121 V CA -0.212 62.142 62.300 0.089 0.000 0.860 121 V CB 1.018 32.922 31.823 0.135 0.000 0.990 121 V HN 1.178 nan 8.190 nan 0.000 0.453 122 S N 2.398 118.112 115.700 0.025 0.000 2.578 122 S HA 0.607 5.077 4.470 0.000 0.000 0.228 122 S C 0.571 175.170 174.600 -0.001 0.000 1.022 122 S CA 0.321 58.530 58.200 0.015 0.000 0.967 122 S CB 0.901 64.112 63.200 0.018 0.000 0.914 122 S HN 1.253 nan 8.310 nan 0.000 0.515 123 G N 0.848 109.634 108.800 -0.023 0.000 2.325 123 G HA2 0.418 4.378 3.960 0.000 0.000 0.295 123 G HA3 0.418 4.378 3.960 0.000 0.000 0.295 123 G C -0.914 173.936 174.900 -0.083 0.000 1.274 123 G CA -0.039 45.037 45.100 -0.040 0.000 0.857 123 G HN 0.849 nan 8.290 nan 0.000 0.499 124 S N -0.515 115.140 115.700 -0.075 0.000 2.794 124 S HA 0.586 5.056 4.470 0.000 0.000 0.244 124 S C 0.336 174.908 174.600 -0.048 0.000 1.045 124 S CA 0.237 58.378 58.200 -0.098 0.000 1.114 124 S CB 0.315 63.438 63.200 -0.127 0.000 1.085 124 S HN 0.752 nan 8.310 nan 0.000 0.488 130 A N 4.749 127.603 122.820 0.056 0.000 2.331 130 A HA 0.809 5.129 4.320 0.000 0.000 0.283 130 A C -2.126 175.489 177.584 0.052 0.000 1.142 130 A CA -1.428 50.641 52.037 0.054 0.000 0.812 130 A CB -0.082 18.958 19.000 0.067 0.000 1.074 130 A HN 0.537 nan 8.150 nan 0.000 0.497 131 P HA 0.142 nan 4.420 nan 0.000 0.270 131 P C -0.208 177.109 177.300 0.029 0.000 1.223 131 P CA -0.037 63.080 63.100 0.029 0.000 0.785 131 P CB 0.483 32.196 31.700 0.021 0.000 0.923 132 I N 0.721 121.303 120.570 0.018 0.000 2.775 132 I HA 0.044 4.214 4.170 0.000 0.000 0.290 132 I C 1.765 177.889 176.117 0.013 0.000 1.203 132 I CA 1.695 63.001 61.300 0.011 0.000 1.433 132 I CB -0.480 37.518 38.000 -0.002 0.000 1.354 132 I HN 0.816 nan 8.210 nan 0.000 0.579 133 G N 3.592 112.400 108.800 0.013 0.000 2.232 133 G HA2 -0.237 3.723 3.960 0.000 0.000 0.226 133 G HA3 -0.237 3.723 3.960 0.000 0.000 0.226 133 G C 0.368 175.282 174.900 0.023 0.000 0.996 133 G CA -0.023 45.085 45.100 0.014 0.000 0.626 133 G HN 0.561 nan 8.290 nan 0.000 0.509 134 S N 0.798 116.518 115.700 0.033 0.000 2.572 134 S HA 0.424 4.894 4.470 0.000 0.000 0.279 134 S C 0.442 175.071 174.600 0.049 0.000 1.341 134 S CA 0.048 58.272 58.200 0.041 0.000 1.043 134 S CB 1.458 64.688 63.200 0.050 0.000 0.887 134 S HN 0.668 nan 8.310 nan 0.000 0.516 135 Q N 1.301 121.128 119.800 0.045 0.000 2.364 135 Q HA 0.457 4.797 4.340 0.000 0.000 0.267 135 Q C -0.975 175.059 176.000 0.058 0.000 0.999 135 Q CA -0.045 55.784 55.803 0.043 0.000 0.886 135 Q CB 0.648 29.408 28.738 0.036 0.000 1.243 135 Q HN 0.467 nan 8.270 nan 0.000 0.415 136 V N 3.878 123.826 119.914 0.056 0.000 2.932 136 V HA 0.514 4.634 4.120 0.000 0.000 0.307 136 V C -1.500 174.582 176.094 -0.021 0.000 1.147 136 V CA -0.646 61.705 62.300 0.084 0.000 0.951 136 V CB 2.183 34.132 31.823 0.208 0.000 1.031 136 V HN 1.050 nan 8.190 nan 0.000 0.426 137 c N 5.528 124.025 118.600 -0.172 0.000 2.561 137 c HA 0.748 5.318 4.570 0.000 0.000 0.319 137 c C -0.177 173.495 174.090 -0.697 0.000 1.198 137 c CA -0.742 55.225 56.329 -0.604 0.000 1.665 137 c CB 1.642 43.405 42.510 -1.244 0.000 2.258 137 c HN 0.988 nan 8.230 nan 0.000 0.493 138 R N 1.211 121.204 120.500 -0.845 0.000 2.589 138 R HA 0.641 4.981 4.340 0.000 0.000 0.293 138 R C -0.845 175.170 176.300 -0.474 0.000 0.963 138 R CA 0.095 55.637 56.100 -0.930 0.000 0.905 138 R CB 1.591 31.187 30.300 -1.174 0.000 1.144 138 R HN 0.774 nan 8.270 nan 0.000 0.459 139 S N 1.848 117.390 115.700 -0.263 0.000 2.552 139 S HA 0.706 5.176 4.470 0.000 0.000 0.314 139 S C -0.948 173.606 174.600 -0.077 0.000 1.099 139 S CA -0.448 57.765 58.200 0.022 0.000 1.070 139 S CB 1.436 64.736 63.200 0.166 0.000 0.998 139 S HN 0.817 nan 8.310 nan 0.000 0.474 140 G N 1.381 110.165 108.800 -0.027 0.000 2.612 140 G HA2 0.449 4.409 3.960 0.000 0.000 0.298 140 G HA3 0.449 4.409 3.960 0.000 0.000 0.298 140 G C 0.504 175.385 174.900 -0.031 0.000 1.336 140 G CA -0.305 44.764 45.100 -0.052 0.000 0.953 140 G HN 0.891 nan 8.290 nan 0.000 0.482 141 S N -0.315 115.348 115.700 -0.061 0.000 2.607 141 S HA 0.001 4.471 4.470 0.000 0.000 0.224 141 S C 1.507 176.083 174.600 -0.040 0.000 0.969 141 S CA 1.473 59.639 58.200 -0.057 0.000 0.927 141 S CB 0.115 63.261 63.200 -0.091 0.000 0.772 141 S HN 0.420 nan 8.310 nan 0.000 0.533 142 T N 2.042 116.577 114.554 -0.033 0.000 3.044 142 T HA 0.145 4.495 4.350 0.000 0.000 0.237 142 T C 1.152 175.855 174.700 0.005 0.000 1.001 142 T CA 1.128 63.214 62.100 -0.024 0.000 1.160 142 T CB -0.149 68.697 68.868 -0.037 0.000 0.889 142 T HN 0.747 nan 8.240 nan 0.000 0.442 157 W N 1.674 122.986 121.300 0.019 0.000 2.294 157 W HA 0.754 5.414 4.660 0.000 0.000 0.314 157 W C -2.031 174.418 176.519 -0.116 0.000 1.044 157 W CA -0.784 56.537 57.345 -0.041 0.000 1.284 157 W CB 0.876 30.277 29.460 -0.098 0.000 1.231 157 W HN 0.360 nan 8.180 nan 0.000 0.419 158 Y N 3.845 123.922 120.300 -0.372 0.000 2.462 158 Y HA 0.428 4.978 4.550 0.000 0.000 0.346 158 Y C 0.131 175.731 175.900 -0.501 0.000 0.976 158 Y CA -0.432 57.467 58.100 -0.336 0.000 1.044 158 Y CB 1.698 40.052 38.460 -0.176 0.000 1.230 158 Y HN 0.158 nan 8.280 nan 0.000 0.455 159 c N 0.937 119.402 118.600 -0.225 0.000 2.667 159 c HA 1.016 5.586 4.570 0.000 0.000 0.323 159 c C 0.721 174.783 174.090 -0.047 0.000 1.214 159 c CA -0.357 55.844 56.329 -0.213 0.000 1.721 159 c CB 1.290 43.657 42.510 -0.239 0.000 2.275 159 c HN 1.080 nan 8.230 nan 0.000 0.491 160 G N 0.650 109.442 108.800 -0.014 0.000 2.696 160 G HA2 0.771 4.731 3.960 0.000 0.000 0.151 160 G HA3 0.771 4.731 3.960 0.000 0.000 0.151 160 G C -0.844 174.077 174.900 0.035 0.000 1.197 160 G CA 0.463 45.576 45.100 0.023 0.000 1.053 160 G HN 0.988 nan 8.290 nan 0.000 0.546 161 T N -1.824 112.754 114.554 0.041 0.000 2.883 161 T HA 0.690 5.040 4.350 0.000 0.000 0.296 161 T C -0.615 174.109 174.700 0.040 0.000 1.117 161 T CA -0.630 61.496 62.100 0.042 0.000 1.006 161 T CB 1.714 70.596 68.868 0.022 0.000 1.191 161 T HN 0.533 nan 8.240 nan 0.000 0.508 162 I N 2.546 123.144 120.570 0.046 0.000 2.396 162 I HA 0.171 4.341 4.170 0.000 0.000 0.289 162 I C 1.439 177.541 176.117 -0.025 0.000 1.056 162 I CA -0.283 61.029 61.300 0.020 0.000 1.365 162 I CB 0.997 39.033 38.000 0.060 0.000 1.407 162 I HN 0.750 nan 8.210 nan 0.000 0.509 163 Q N 5.042 124.798 119.800 -0.073 0.000 2.324 163 Q HA 0.367 4.707 4.340 0.000 0.000 0.207 163 Q C 0.269 176.230 176.000 -0.064 0.000 0.928 163 Q CA 0.289 56.051 55.803 -0.068 0.000 0.890 163 Q CB 0.651 29.334 28.738 -0.091 0.000 1.001 163 Q HN 0.816 nan 8.270 nan 0.000 0.517 164 A N 0.234 122.999 122.820 -0.091 0.000 2.608 164 A HA 0.659 4.979 4.320 0.000 0.000 0.292 164 A C -1.354 176.180 177.584 -0.084 0.000 1.066 164 A CA -0.773 51.226 52.037 -0.063 0.000 0.676 164 A CB 1.399 20.377 19.000 -0.035 0.000 1.277 164 A HN 0.035 nan 8.150 nan 0.000 0.413 165 R N 0.370 120.837 120.500 -0.055 0.000 2.960 165 R HA 0.593 4.933 4.340 0.000 0.000 0.249 165 R C -0.520 175.765 176.300 -0.025 0.000 1.192 165 R CA -0.881 55.183 56.100 -0.060 0.000 1.035 165 R CB 0.600 30.871 30.300 -0.048 0.000 1.234 165 R HN 0.831 nan 8.270 nan 0.000 0.493 166 N N 1.373 120.061 118.700 -0.019 0.000 2.740 166 N HA -0.157 4.583 4.740 0.000 0.000 0.248 166 N C -1.023 174.492 175.510 0.010 0.000 1.062 166 N CA 0.915 53.964 53.050 -0.001 0.000 0.704 166 N CB -0.694 37.790 38.487 -0.004 0.000 0.968 166 N HN 0.481 nan 8.380 nan 0.000 0.547 167 Q N 0.216 120.021 119.800 0.009 0.000 2.230 167 Q HA 0.394 4.734 4.340 0.000 0.000 0.253 167 Q C 0.264 176.217 176.000 -0.078 0.000 0.919 167 Q CA 0.034 55.837 55.803 -0.001 0.000 0.908 167 Q CB 1.442 30.235 28.738 0.092 0.000 1.245 167 Q HN 0.065 nan 8.270 nan 0.000 0.437 168 T N 1.878 116.358 114.554 -0.123 0.000 2.771 168 T HA 0.504 4.854 4.350 0.000 0.000 0.281 168 T C -0.186 174.270 174.700 -0.406 0.000 0.982 168 T CA -0.588 61.369 62.100 -0.238 0.000 0.978 168 T CB 0.905 69.710 68.868 -0.106 0.000 0.930 168 T HN 0.439 nan 8.240 nan 0.000 0.447 169 V N 1.043 120.602 119.914 -0.592 0.000 2.735 169 V HA 0.815 4.935 4.120 0.000 0.000 0.310 169 V C -0.304 175.350 176.094 -0.734 0.000 1.061 169 V CA -0.792 61.054 62.300 -0.755 0.000 0.913 169 V CB 2.233 33.360 31.823 -1.161 0.000 1.005 169 V HN 0.716 nan 8.190 nan 0.000 0.428 170 S N 4.096 119.462 115.700 -0.557 0.000 2.422 170 S HA 0.695 5.165 4.470 0.000 0.000 0.308 170 S C -0.847 173.569 174.600 -0.306 0.000 1.097 170 S CA -0.261 57.708 58.200 -0.386 0.000 1.099 170 S CB 0.322 63.395 63.200 -0.211 0.000 0.976 170 S HN 0.739 nan 8.310 nan 0.000 0.471 174 Q N 0.556 120.422 119.800 0.110 0.000 2.432 174 Q HA 0.520 4.860 4.340 0.000 0.000 0.205 174 Q C 1.003 176.959 176.000 -0.074 0.000 0.945 174 Q CA 1.232 57.056 55.803 0.035 0.000 0.924 174 Q CB 0.531 29.320 28.738 0.084 0.000 1.016 174 Q HN 0.458 nan 8.270 nan 0.000 0.503 175 G N -1.477 107.290 108.800 -0.055 0.000 2.340 175 G HA2 0.020 3.980 3.960 0.000 0.000 0.282 175 G HA3 0.020 3.980 3.960 0.000 0.000 0.282 175 G C -1.055 173.749 174.900 -0.160 0.000 1.312 175 G CA -0.781 44.249 45.100 -0.118 0.000 0.942 175 G HN -0.115 nan 8.290 nan 0.000 0.495 176 T N -0.077 114.348 114.554 -0.214 0.000 2.907 176 T HA 0.631 4.981 4.350 0.000 0.000 0.284 176 T C -0.162 174.315 174.700 -0.372 0.000 1.004 176 T CA -0.321 61.576 62.100 -0.339 0.000 1.063 176 T CB 1.707 70.357 68.868 -0.363 0.000 0.992 176 T HN 0.877 nan 8.240 nan 0.000 0.483 177 V N 3.872 123.513 119.914 -0.456 0.000 2.540 177 V HA 0.406 4.526 4.120 0.000 0.000 0.302 177 V C -0.351 175.500 176.094 -0.405 0.000 1.035 177 V CA -0.932 61.203 62.300 -0.275 0.000 0.873 177 V CB 1.577 33.395 31.823 -0.008 0.000 0.992 177 V HN 0.853 nan 8.190 nan 0.000 0.428 178 H N 1.846 120.881 119.070 -0.059 0.000 2.630 178 H HA 0.443 4.999 4.556 0.000 0.000 0.343 178 H C 0.758 176.066 175.328 -0.033 0.000 1.232 178 H CA 0.010 56.020 56.048 -0.064 0.000 1.294 178 H CB 1.813 31.545 29.762 -0.051 0.000 1.746 178 H HN 0.748 nan 8.280 nan 0.000 0.593 179 S N -0.242 115.527 115.700 0.116 0.000 3.445 179 S HA -0.167 4.303 4.470 0.000 0.000 0.319 179 S C 0.469 175.084 174.600 0.025 0.000 1.209 179 S CA 0.218 58.449 58.200 0.052 0.000 0.934 179 S CB -1.766 61.464 63.200 0.050 0.000 0.999 179 S HN 0.355 nan 8.310 nan 0.000 0.582 180 L N 0.855 122.082 121.223 0.007 0.000 2.456 180 L HA 0.402 4.742 4.340 0.000 0.000 0.257 180 L C 0.806 177.639 176.870 -0.062 0.000 1.162 180 L CA -0.100 54.740 54.840 -0.000 0.000 0.808 180 L CB 0.610 42.684 42.059 0.025 0.000 1.136 180 L HN 0.084 nan 8.230 nan 0.000 0.466 181 T N 1.532 115.920 114.554 -0.277 0.000 2.779 181 T HA 0.304 4.654 4.350 0.000 0.000 0.280 181 T C -0.215 174.173 174.700 -0.520 0.000 0.987 181 T CA -0.544 61.254 62.100 -0.504 0.000 0.966 181 T CB 1.322 69.584 68.868 -1.011 0.000 0.933 181 T HN 0.434 nan 8.240 nan 0.000 0.442 182 R N 2.493 122.796 120.500 -0.328 0.000 2.357 182 R HA 0.560 4.900 4.340 0.000 0.000 0.296 182 R C -0.154 175.890 176.300 -0.426 0.000 1.052 182 R CA -0.293 55.489 56.100 -0.531 0.000 0.988 182 R CB 0.585 30.647 30.300 -0.397 0.000 1.025 182 R HN 0.798 nan 8.270 nan 0.000 0.469 183 T N -0.574 113.724 114.554 -0.426 0.000 2.901 183 T HA 0.202 4.552 4.350 0.000 0.000 0.293 183 T C 0.579 175.190 174.700 -0.149 0.000 1.084 183 T CA -0.567 61.419 62.100 -0.189 0.000 1.008 183 T CB 1.658 70.504 68.868 -0.037 0.000 1.170 183 T HN 0.525 nan 8.240 nan 0.000 0.509 184 S N 0.126 115.794 115.700 -0.054 0.000 2.671 184 S HA 0.295 4.765 4.470 0.000 0.000 0.220 184 S C 0.746 175.347 174.600 0.002 0.000 0.951 184 S CA -0.479 57.697 58.200 -0.039 0.000 0.932 184 S CB -0.680 62.508 63.200 -0.020 0.000 0.777 184 S HN 0.629 nan 8.310 nan 0.000 0.508 190 A N 0.751 123.501 122.820 -0.116 0.000 2.608 190 A HA 0.907 5.227 4.320 0.000 0.000 0.292 190 A C -1.370 176.174 177.584 -0.066 0.000 1.066 190 A CA -0.313 51.675 52.037 -0.082 0.000 0.676 190 A CB 1.477 20.496 19.000 0.031 0.000 1.277 190 A HN 1.023 nan 8.150 nan 0.000 0.413 191 E N 0.460 120.624 120.200 -0.061 0.000 2.393 191 E HA 0.523 4.873 4.350 0.000 0.000 0.273 191 E C -2.821 173.760 176.600 -0.032 0.000 0.918 191 E CA -2.189 54.183 56.400 -0.046 0.000 0.773 191 E CB 2.293 31.957 29.700 -0.061 0.000 1.275 191 E HN 0.390 nan 8.360 nan 0.000 0.451 192 P HA -0.054 nan 4.420 nan 0.000 0.260 192 P C 0.452 177.728 177.300 -0.039 0.000 1.172 192 P CA 1.398 64.479 63.100 -0.031 0.000 0.760 192 P CB 0.324 32.005 31.700 -0.032 0.000 0.773 193 G N 3.122 111.894 108.800 -0.045 0.000 2.307 193 G HA2 -0.200 3.760 3.960 0.000 0.000 0.210 193 G HA3 -0.200 3.760 3.960 0.000 0.000 0.210 193 G C 0.875 175.725 174.900 -0.084 0.000 1.005 193 G CA -0.015 45.038 45.100 -0.078 0.000 0.634 193 G HN 0.466 nan 8.290 nan 0.000 0.496 194 D N 1.455 121.826 120.400 -0.049 0.000 2.347 194 D HA 0.175 4.815 4.640 0.000 0.000 0.215 194 D C 1.356 177.648 176.300 -0.013 0.000 0.976 194 D CA 0.829 54.804 54.000 -0.043 0.000 0.884 194 D CB 0.008 40.787 40.800 -0.035 0.000 0.915 194 D HN 0.382 nan 8.370 nan 0.000 0.526 195 S N -0.374 115.336 115.700 0.017 0.000 2.593 195 S HA 0.261 4.731 4.470 0.000 0.000 0.300 195 S C 1.594 176.194 174.600 -0.000 0.000 1.267 195 S CA 0.763 59.006 58.200 0.072 0.000 1.065 195 S CB 0.807 64.111 63.200 0.173 0.000 0.807 195 S HN 0.476 nan 8.310 nan 0.000 0.499 196 G N 2.339 111.178 108.800 0.066 0.000 2.225 196 G HA2 -0.199 3.761 3.960 0.000 0.000 0.254 196 G HA3 -0.199 3.761 3.960 0.000 0.000 0.254 196 G C 0.454 175.408 174.900 0.089 0.000 0.988 196 G CA -0.056 45.104 45.100 0.099 0.000 0.625 196 G HN 1.154 nan 8.290 nan 0.000 0.527 197 G N 0.305 109.120 108.800 0.025 0.000 2.636 197 G HA2 0.504 4.464 3.960 0.000 0.000 0.246 197 G HA3 0.504 4.464 3.960 0.000 0.000 0.246 197 G C 0.531 175.354 174.900 -0.130 0.000 1.216 197 G CA 0.766 45.818 45.100 -0.081 0.000 0.854 197 G HN 1.161 nan 8.290 nan 0.000 0.572 198 S N -0.465 115.047 115.700 -0.314 0.000 2.549 198 S HA 0.344 4.814 4.470 0.000 0.000 0.279 198 S C -0.797 173.638 174.600 -0.274 0.000 1.321 198 S CA -0.009 57.917 58.200 -0.457 0.000 1.054 198 S CB 0.737 63.489 63.200 -0.747 0.000 0.899 198 S HN 0.343 nan 8.310 nan 0.000 0.497 199 F N 2.102 122.037 119.950 -0.024 0.000 2.449 199 F HA 0.655 5.182 4.527 0.000 0.000 0.342 199 F C 0.151 176.006 175.800 0.092 0.000 1.127 199 F CA -0.540 57.404 58.000 -0.095 0.000 0.975 199 F CB 0.973 39.698 39.000 -0.457 0.000 1.146 199 F HN 0.526 nan 8.300 nan 0.000 0.444 200 I N 0.951 121.649 120.570 0.213 0.000 3.600 200 I HA 0.752 4.922 4.170 0.000 0.000 0.302 200 I C 0.742 176.945 176.117 0.143 0.000 1.175 200 I CA -0.765 60.674 61.300 0.232 0.000 1.059 200 I CB 1.322 39.531 38.000 0.349 0.000 1.359 200 I HN 0.606 nan 8.210 nan 0.000 0.468 208 Q N 1.932 121.754 119.800 0.037 0.000 2.331 208 Q HA 0.761 5.101 4.340 0.000 0.000 0.257 208 Q C 0.035 176.004 176.000 -0.052 0.000 0.957 208 Q CA -0.207 55.589 55.803 -0.013 0.000 0.923 208 Q CB 1.560 30.298 28.738 -0.001 0.000 1.212 208 Q HN 0.635 nan 8.270 nan 0.000 0.443 209 A N 3.003 125.694 122.820 -0.216 0.000 2.477 209 A HA 0.107 4.427 4.320 0.000 0.000 0.246 209 A C 0.752 178.175 177.584 -0.268 0.000 1.078 209 A CA 0.102 51.831 52.037 -0.515 0.000 0.770 209 A CB 0.383 18.575 19.000 -1.347 0.000 1.011 209 A HN 0.639 nan 8.150 nan 0.000 0.494 210 Q N 1.286 121.016 119.800 -0.115 0.000 2.548 210 Q HA 0.310 4.650 4.340 0.000 0.000 0.230 210 Q C 0.904 176.836 176.000 -0.113 0.000 0.899 210 Q CA 1.252 56.999 55.803 -0.093 0.000 0.936 210 Q CB 0.608 29.265 28.738 -0.134 0.000 1.114 210 Q HN 1.058 nan 8.270 nan 0.000 0.606 211 G N 0.034 108.776 108.800 -0.097 0.000 2.428 211 G HA2 0.446 4.406 3.960 0.000 0.000 0.304 211 G HA3 0.446 4.406 3.960 0.000 0.000 0.304 211 G C -1.656 173.429 174.900 0.309 0.000 1.303 211 G CA -0.103 45.037 45.100 0.068 0.000 0.825 211 G HN 0.118 nan 8.290 nan 0.000 0.484 212 V N -2.176 117.956 119.914 0.362 0.000 2.604 212 V HA 0.786 4.906 4.120 0.000 0.000 0.305 212 V C 0.226 176.589 176.094 0.449 0.000 1.043 212 V CA -0.679 61.846 62.300 0.375 0.000 0.888 212 V CB 1.163 33.178 31.823 0.320 0.000 0.995 212 V HN 0.911 nan 8.190 nan 0.000 0.429 213 T N 3.582 118.422 114.554 0.476 0.000 2.866 213 T HA 0.097 4.447 4.350 0.000 0.000 0.293 213 T C 1.075 176.009 174.700 0.391 0.000 1.005 213 T CA 1.123 63.535 62.100 0.519 0.000 1.162 213 T CB 0.991 70.085 68.868 0.377 0.000 0.968 213 T HN 1.083 nan 8.240 nan 0.000 0.530 214 S N 1.994 117.944 115.700 0.418 0.000 2.566 214 S HA 0.544 5.014 4.470 0.000 0.000 0.234 214 S C 0.889 175.650 174.600 0.269 0.000 1.075 214 S CA 0.639 59.079 58.200 0.401 0.000 0.926 214 S CB 0.086 63.552 63.200 0.444 0.000 0.811 214 S HN 1.091 nan 8.310 nan 0.000 0.518 215 G N -1.394 107.615 108.800 0.348 0.000 2.325 215 G HA2 0.516 4.476 3.960 0.000 0.000 0.295 215 G HA3 0.516 4.476 3.960 0.000 0.000 0.295 215 G C -0.270 174.892 174.900 0.437 0.000 1.274 215 G CA 0.042 45.299 45.100 0.262 0.000 0.857 215 G HN 1.190 nan 8.290 nan 0.000 0.499 216 G N -1.535 107.511 108.800 0.410 0.000 2.351 216 G HA2 0.703 4.663 3.960 0.000 0.000 0.279 216 G HA3 0.703 4.663 3.960 0.000 0.000 0.279 216 G C -0.514 174.536 174.900 0.249 0.000 1.297 216 G CA 0.950 46.299 45.100 0.415 0.000 0.886 216 G HN 2.223 nan 8.290 nan 0.000 0.493 217 S N -1.276 114.531 115.700 0.178 0.000 2.632 217 S HA 0.985 5.455 4.470 0.000 0.000 0.289 217 S C 0.678 175.310 174.600 0.054 0.000 1.115 217 S CA 0.553 58.817 58.200 0.108 0.000 0.889 217 S CB 1.594 64.859 63.200 0.109 0.000 1.116 217 S HN 2.929 nan 8.310 nan 0.000 0.486 218 G N -0.114 108.706 108.800 0.032 0.000 2.542 218 G HA2 -0.224 3.736 3.960 0.000 0.000 0.235 218 G HA3 -0.224 3.736 3.960 0.000 0.000 0.235 218 G C 0.449 175.343 174.900 -0.011 0.000 1.286 218 G CA -0.189 44.915 45.100 0.006 0.000 0.904 218 G HN 1.484 nan 8.290 nan 0.000 0.577 219 c N 2.480 120.981 118.600 -0.166 0.000 2.693 219 c HA 0.722 5.292 4.570 0.000 0.000 0.286 219 c C 1.820 175.858 174.090 -0.087 0.000 1.277 219 c CA 1.163 57.344 56.329 -0.246 0.000 1.705 219 c CB -2.131 40.065 42.510 -0.523 0.000 1.879 219 c HN 0.985 nan 8.230 nan 0.000 0.607 223 G N -0.702 108.086 108.800 -0.020 0.000 2.619 223 G HA2 0.492 4.452 3.960 0.000 0.000 0.686 223 G HA3 0.492 4.452 3.960 0.000 0.000 0.686 223 G C -0.185 174.697 174.900 -0.030 0.000 1.256 223 G CA -0.218 44.868 45.100 -0.023 0.000 0.826 223 G HN 1.860 nan 8.290 nan 0.000 0.619 224 G N -1.608 107.173 108.800 -0.032 0.000 2.488 224 G HA2 0.863 4.823 3.960 0.000 0.000 0.301 224 G HA3 0.863 4.823 3.960 0.000 0.000 0.301 224 G C -0.973 173.905 174.900 -0.036 0.000 1.339 224 G CA 0.671 45.756 45.100 -0.026 0.000 0.803 224 G HN 1.391 nan 8.290 nan 0.000 0.482 225 T N 0.594 115.124 114.554 -0.040 0.000 2.841 225 T HA 0.743 5.093 4.350 0.000 0.000 0.283 225 T C -0.713 173.913 174.700 -0.122 0.000 1.000 225 T CA -0.256 61.768 62.100 -0.127 0.000 0.977 225 T CB 1.785 70.549 68.868 -0.172 0.000 0.979 225 T HN 0.573 nan 8.240 nan 0.000 0.446 226 T N 2.894 117.331 114.554 -0.195 0.000 2.886 226 T HA 0.660 5.010 4.350 0.000 0.000 0.292 226 T C -1.100 173.439 174.700 -0.268 0.000 1.012 226 T CA -0.502 61.579 62.100 -0.033 0.000 0.982 226 T CB 0.681 69.689 68.868 0.234 0.000 1.018 226 T HN 0.326 nan 8.240 nan 0.000 0.451 227 F N 2.398 122.378 119.950 0.050 0.000 2.458 227 F HA 0.695 5.222 4.527 0.000 0.000 0.330 227 F C -0.195 175.606 175.800 0.003 0.000 1.082 227 F CA -1.055 56.903 58.000 -0.069 0.000 0.995 227 F CB 1.202 40.193 39.000 -0.016 0.000 1.170 227 F HN 0.596 nan 8.300 nan 0.000 0.478 228 Y N -0.643 119.661 120.300 0.007 0.000 2.545 228 Y HA 0.664 5.214 4.550 0.000 0.000 0.348 228 Y C -0.960 174.997 175.900 0.094 0.000 1.002 228 Y CA -1.945 56.157 58.100 0.005 0.000 1.039 228 Y CB 0.976 39.248 38.460 -0.314 0.000 1.271 228 Y HN 0.562 nan 8.280 nan 0.000 0.467 229 Q N 2.348 122.411 119.800 0.438 0.000 2.279 229 Q HA 0.234 4.574 4.340 0.000 0.000 0.256 229 Q C -0.693 175.547 176.000 0.400 0.000 0.937 229 Q CA -0.110 55.894 55.803 0.334 0.000 0.933 229 Q CB 0.819 29.737 28.738 0.299 0.000 1.189 229 Q HN 0.624 nan 8.270 nan 0.000 0.417 230 E N 3.062 123.449 120.200 0.310 0.000 2.442 230 E HA -0.075 4.275 4.350 0.000 0.000 0.262 230 E C 0.284 176.994 176.600 0.184 0.000 1.004 230 E CA 0.131 56.700 56.400 0.282 0.000 0.928 230 E CB 1.422 31.223 29.700 0.168 0.000 0.937 230 E HN 0.650 nan 8.360 nan 0.000 0.446 231 V N 4.120 124.122 119.914 0.147 0.000 2.649 231 V HA -0.197 3.923 4.120 0.000 0.000 0.248 231 V C 1.475 177.594 176.094 0.040 0.000 1.054 231 V CA 1.293 63.656 62.300 0.105 0.000 1.073 231 V CB -0.146 31.700 31.823 0.040 0.000 0.699 231 V HN 0.479 nan 8.190 nan 0.000 0.463 232 N N 0.717 119.426 118.700 0.015 0.000 2.149 232 N HA -0.093 4.647 4.740 0.000 0.000 0.188 232 N C -0.640 174.844 175.510 -0.044 0.000 1.019 232 N CA 1.929 54.971 53.050 -0.014 0.000 0.857 232 N CB -1.638 36.842 38.487 -0.011 0.000 0.997 232 N HN 0.448 nan 8.380 nan 0.000 0.426 233 P HA -0.039 nan 4.420 nan 0.000 0.217 233 P C 1.610 178.761 177.300 -0.247 0.000 1.150 233 P CA 1.112 64.136 63.100 -0.126 0.000 0.832 233 P CB 0.058 31.694 31.700 -0.106 0.000 0.787 234 M N -1.598 117.867 119.600 -0.225 0.000 2.099 234 M HA -0.108 4.372 4.480 0.000 0.000 0.262 234 M C 2.097 178.326 176.300 -0.118 0.000 1.067 234 M CA 1.766 56.865 55.300 -0.334 0.000 1.124 234 M CB -1.058 31.530 32.600 -0.020 0.000 1.353 234 M HN -0.089 nan 8.290 nan 0.000 0.410 235 L N 0.022 121.232 121.223 -0.021 0.000 2.042 235 L HA -0.252 4.088 4.340 0.000 0.000 0.210 235 L C 2.270 179.125 176.870 -0.026 0.000 1.076 235 L CA 1.390 56.233 54.840 0.005 0.000 0.749 235 L CB -0.912 41.148 42.059 0.002 0.000 0.893 235 L HN 0.397 nan 8.230 nan 0.000 0.432 236 N N -0.367 118.295 118.700 -0.064 0.000 2.092 236 N HA -0.138 4.602 4.740 0.000 0.000 0.189 236 N C 1.910 177.375 175.510 -0.075 0.000 1.040 236 N CA 1.601 54.614 53.050 -0.061 0.000 0.845 236 N CB -0.014 38.434 38.487 -0.064 0.000 1.017 236 N HN 0.029 nan 8.380 nan 0.000 0.426 237 S N -0.939 114.657 115.700 -0.173 0.000 2.419 237 S HA -0.064 4.406 4.470 0.000 0.000 0.233 237 S C 0.442 175.007 174.600 -0.057 0.000 1.016 237 S CA 0.738 58.814 58.200 -0.207 0.000 0.974 237 S CB -0.240 62.700 63.200 -0.434 0.000 0.786 237 S HN 0.520 nan 8.310 nan 0.000 0.492 238 W N 1.820 123.094 121.300 -0.042 0.000 3.123 238 W HA 0.422 5.082 4.660 0.000 0.000 0.383 238 W C -0.043 176.396 176.519 -0.133 0.000 1.102 238 W CA -1.149 56.145 57.345 -0.084 0.000 1.865 238 W CB -1.242 28.155 29.460 -0.104 0.000 1.111 238 W HN 0.217 nan 8.180 nan 0.000 0.621 239 N N 1.285 120.033 118.700 0.080 0.000 2.688 239 N HA -0.206 4.534 4.740 0.000 0.000 0.258 239 N C -0.562 174.921 175.510 -0.044 0.000 1.016 239 N CA 1.034 54.090 53.050 0.010 0.000 0.747 239 N CB -1.791 36.702 38.487 0.009 0.000 0.895 239 N HN 0.189 nan 8.380 nan 0.000 0.543 240 L N -0.578 120.615 121.223 -0.051 0.000 2.334 240 L HA 0.746 5.086 4.340 0.000 0.000 0.272 240 L C 1.135 177.985 176.870 -0.034 0.000 1.020 240 L CA -0.862 53.910 54.840 -0.113 0.000 0.812 240 L CB 1.400 43.366 42.059 -0.154 0.000 1.264 240 L HN 0.270 nan 8.230 nan 0.000 0.439 241 R N 2.213 122.705 120.500 -0.013 0.000 2.360 241 R HA 0.551 4.891 4.340 0.000 0.000 0.318 241 R C -0.979 175.356 176.300 0.058 0.000 0.950 241 R CA -0.736 55.376 56.100 0.020 0.000 0.837 241 R CB 1.104 31.417 30.300 0.022 0.000 1.165 241 R HN 0.549 nan 8.270 nan 0.000 0.458 242 L N 1.368 122.622 121.223 0.052 0.000 2.490 242 L HA 0.319 4.659 4.340 0.000 0.000 0.274 242 L C 0.756 177.674 176.870 0.080 0.000 1.201 242 L CA -0.169 54.714 54.840 0.072 0.000 0.869 242 L CB 0.980 43.044 42.059 0.008 0.000 1.123 242 L HN 0.762 nan 8.230 nan 0.000 0.484 243 R N 3.049 123.621 120.500 0.120 0.000 2.296 243 R HA 0.391 4.731 4.340 0.000 0.000 0.323 243 R C -0.472 175.879 176.300 0.084 0.000 1.067 243 R CA 0.516 56.681 56.100 0.107 0.000 0.946 243 R CB 0.023 30.404 30.300 0.135 0.000 0.991 243 R HN 0.890 nan 8.270 nan 0.000 0.448 244 T N 0.000 114.589 114.554 0.059 0.000 3.816 244 T HA 0.000 4.350 4.350 0.000 0.000 0.228 244 T CA 0.000 62.127 62.100 0.045 0.000 1.349 244 T CB 0.000 68.885 68.868 0.028 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658