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 1qdw_1_B DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFETQLKTLA QFPETLLGDP KKRMRYFDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYYY QSGGRLRRPV NVPLDIFSEE IRFYELG 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 33 E HA 0.000 nan 4.350 nan 0.000 0.291 33 E C 0.000 176.635 176.600 0.059 0.000 1.382 33 E CA 0.000 56.427 56.400 0.045 0.000 0.976 33 E CB 0.000 29.721 29.700 0.034 0.000 0.812 34 R N 1.682 122.226 120.500 0.073 0.000 2.312 34 R HA 0.518 4.858 4.340 0.000 0.000 0.311 34 R C -1.183 175.195 176.300 0.130 0.000 1.004 34 R CA -0.374 55.782 56.100 0.092 0.000 0.902 34 R CB 1.584 31.937 30.300 0.088 0.000 1.073 34 R HN 0.033 nan 8.270 nan 0.000 0.457 35 V N 5.407 125.410 119.914 0.149 0.000 2.435 35 V HA 0.425 4.545 4.120 0.000 0.000 0.290 35 V C -0.589 175.659 176.094 0.256 0.000 1.030 35 V CA -0.809 61.625 62.300 0.224 0.000 0.881 35 V CB 1.934 33.866 31.823 0.180 0.000 0.983 35 V HN 0.531 nan 8.190 nan 0.000 0.445 36 V N 6.507 126.624 119.914 0.337 0.000 2.384 36 V HA 0.508 4.628 4.120 0.000 0.000 0.287 36 V C -0.230 176.109 176.094 0.409 0.000 1.020 36 V CA -0.321 62.165 62.300 0.311 0.000 0.850 36 V CB 1.524 33.489 31.823 0.237 0.000 0.987 36 V HN 0.662 nan 8.190 nan 0.000 0.436 37 I N 4.602 125.381 120.570 0.349 0.000 2.382 37 I HA 0.381 4.551 4.170 0.000 0.000 0.285 37 I C -0.275 176.004 176.117 0.269 0.000 1.007 37 I CA -0.438 61.052 61.300 0.317 0.000 1.142 37 I CB 1.665 39.739 38.000 0.124 0.000 1.289 37 I HN 0.494 nan 8.210 nan 0.000 0.453 38 N N 8.307 127.186 118.700 0.298 0.000 2.462 38 N HA 0.294 5.034 4.740 0.000 0.000 0.242 38 N C -0.934 174.704 175.510 0.213 0.000 1.010 38 N CA -0.382 52.850 53.050 0.304 0.000 0.939 38 N CB 0.838 39.556 38.487 0.386 0.000 1.127 38 N HN 0.367 nan 8.380 nan 0.000 0.509 39 I N 2.831 123.482 120.570 0.136 0.000 2.307 39 I HA 0.135 4.305 4.170 0.000 0.000 0.287 39 I C 0.476 176.652 176.117 0.098 0.000 1.054 39 I CA -0.221 61.073 61.300 -0.009 0.000 1.218 39 I CB -0.213 37.712 38.000 -0.125 0.000 1.398 39 I HN 0.536 nan 8.210 nan 0.000 0.475 40 S N 4.698 120.433 115.700 0.058 0.000 3.521 40 S HA -0.218 4.252 4.470 0.000 0.000 0.362 40 S C 1.342 176.090 174.600 0.247 0.000 1.044 40 S CA 1.018 59.337 58.200 0.199 0.000 1.091 40 S CB -1.304 61.954 63.200 0.096 0.000 0.908 40 S HN 1.261 nan 8.310 nan 0.000 0.473 41 G N -1.212 107.768 108.800 0.299 0.000 2.232 41 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 41 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 41 G C -0.161 174.824 174.900 0.141 0.000 0.996 41 G CA -0.029 45.183 45.100 0.186 0.000 0.626 41 G HN 0.963 nan 8.290 nan 0.000 0.509 42 L N 2.029 123.350 121.223 0.163 0.000 2.261 42 L HA 0.823 5.163 4.340 0.000 0.000 0.289 42 L C 0.495 177.449 176.870 0.141 0.000 1.059 42 L CA -1.087 53.820 54.840 0.111 0.000 0.816 42 L CB 0.705 42.858 42.059 0.157 0.000 1.191 42 L HN 0.174 nan 8.230 nan 0.000 0.431 43 R N 4.308 124.824 120.500 0.026 0.000 2.267 43 R HA 0.465 4.805 4.340 0.000 0.000 0.319 43 R C -1.219 175.054 176.300 -0.046 0.000 1.067 43 R CA 0.329 56.474 56.100 0.074 0.000 0.936 43 R CB 0.278 30.610 30.300 0.055 0.000 1.006 43 R HN 0.381 nan 8.270 nan 0.000 0.452 44 F N 0.886 120.897 119.950 0.101 0.000 2.522 44 F HA 0.451 4.978 4.527 -0.000 0.000 0.324 44 F C 0.323 176.208 175.800 0.142 0.000 1.077 44 F CA -0.618 57.469 58.000 0.145 0.000 0.944 44 F CB 1.974 41.114 39.000 0.235 0.000 1.175 44 F HN 0.326 nan 8.300 nan 0.000 0.468 45 E N 0.872 121.252 120.200 0.299 0.000 2.275 45 E HA 0.537 4.887 4.350 0.000 0.000 0.270 45 E C -0.924 175.788 176.600 0.187 0.000 0.882 45 E CA -0.704 55.823 56.400 0.212 0.000 0.758 45 E CB 2.781 32.567 29.700 0.143 0.000 1.195 45 E HN 0.592 nan 8.360 nan 0.000 0.419 46 T N 1.086 115.732 114.554 0.153 0.000 2.681 46 T HA 0.299 4.649 4.350 0.000 0.000 0.296 46 T C -1.473 173.276 174.700 0.082 0.000 1.157 46 T CA -0.527 61.637 62.100 0.108 0.000 1.025 46 T CB 1.519 70.437 68.868 0.083 0.000 1.441 46 T HN 0.369 nan 8.240 nan 0.000 0.504 47 Q N 1.088 120.922 119.800 0.057 0.000 2.214 47 Q HA 0.486 4.826 4.340 0.000 0.000 0.251 47 Q C 1.135 177.155 176.000 0.032 0.000 0.936 47 Q CA -0.647 55.184 55.803 0.047 0.000 0.894 47 Q CB 1.908 30.668 28.738 0.037 0.000 1.252 47 Q HN 0.532 nan 8.270 nan 0.000 0.448 48 L N 1.752 122.995 121.223 0.033 0.000 2.042 48 L HA -0.284 4.056 4.340 0.000 0.000 0.210 48 L C 2.335 179.213 176.870 0.012 0.000 1.076 48 L CA 1.965 56.818 54.840 0.021 0.000 0.749 48 L CB -0.316 41.758 42.059 0.025 0.000 0.893 48 L HN 0.733 nan 8.230 nan 0.000 0.432 49 K N -1.317 119.091 120.400 0.014 0.000 2.209 49 K HA -0.148 4.173 4.320 0.000 0.000 0.204 49 K C 1.672 178.282 176.600 0.018 0.000 1.048 49 K CA 1.816 58.108 56.287 0.008 0.000 0.940 49 K CB -0.550 31.951 32.500 0.002 0.000 0.729 49 K HN 0.135 nan 8.250 nan 0.000 0.451 50 T N 1.919 116.489 114.554 0.027 0.000 2.746 50 T HA -0.040 4.310 4.350 0.000 0.000 0.267 50 T C 1.793 176.563 174.700 0.117 0.000 1.039 50 T CA 1.363 63.497 62.100 0.057 0.000 1.142 50 T CB -0.177 68.716 68.868 0.043 0.000 0.866 50 T HN 0.148 nan 8.240 nan 0.000 0.444 51 L N 0.765 121.998 121.223 0.016 0.000 2.109 51 L HA 0.053 4.393 4.340 0.000 0.000 0.207 51 L C 3.055 180.017 176.870 0.154 0.000 1.086 51 L CA 0.888 55.705 54.840 -0.039 0.000 0.760 51 L CB -0.710 41.226 42.059 -0.205 0.000 0.910 51 L HN 0.226 nan 8.230 nan 0.000 0.437 52 A N -0.187 122.678 122.820 0.074 0.000 2.076 52 A HA -0.262 4.058 4.320 0.000 0.000 0.220 52 A C 2.186 179.789 177.584 0.032 0.000 1.160 52 A CA 1.470 53.539 52.037 0.054 0.000 0.653 52 A CB -0.440 18.567 19.000 0.013 0.000 0.801 52 A HN 0.516 nan 8.150 nan 0.000 0.455 53 Q N -1.437 118.376 119.800 0.022 0.000 2.096 53 Q HA -0.170 4.170 4.340 0.000 0.000 0.208 53 Q C -0.361 175.357 176.000 -0.470 0.000 0.993 53 Q CA 1.202 56.850 55.803 -0.257 0.000 0.862 53 Q CB -0.208 28.334 28.738 -0.328 0.000 0.915 53 Q HN 0.731 nan 8.270 nan 0.000 0.416 54 F N 0.562 120.558 119.950 0.077 0.000 2.366 54 F HA 0.250 4.777 4.527 -0.000 0.000 0.357 54 F C -1.680 174.189 175.800 0.114 0.000 1.107 54 F CA -2.479 55.555 58.000 0.056 0.000 1.208 54 F CB 1.153 40.145 39.000 -0.014 0.000 1.464 54 F HN -0.036 nan 8.300 nan 0.000 0.501 55 P HA -0.165 nan 4.420 nan 0.000 0.222 55 P C 0.506 177.878 177.300 0.121 0.000 1.147 55 P CA 1.325 64.496 63.100 0.119 0.000 0.790 55 P CB 0.321 32.053 31.700 0.054 0.000 0.780 56 E N 0.065 120.345 120.200 0.134 0.000 2.494 56 E HA 0.025 4.375 4.350 0.000 0.000 0.193 56 E C 0.746 177.406 176.600 0.101 0.000 1.074 56 E CA 0.124 56.584 56.400 0.100 0.000 0.867 56 E CB -0.132 29.618 29.700 0.084 0.000 0.924 56 E HN 0.415 nan 8.360 nan 0.000 0.502 57 T N -2.876 111.768 114.554 0.151 0.000 2.936 57 T HA 0.263 4.613 4.350 0.000 0.000 0.282 57 T C 1.051 175.819 174.700 0.114 0.000 1.003 57 T CA -0.844 61.337 62.100 0.134 0.000 1.005 57 T CB 1.571 70.577 68.868 0.230 0.000 1.097 57 T HN 0.031 nan 8.240 nan 0.000 0.532 58 L N 0.349 121.613 121.223 0.069 0.000 2.012 58 L HA 0.011 4.351 4.340 0.000 0.000 0.210 58 L C 2.330 179.255 176.870 0.091 0.000 1.073 58 L CA 1.457 56.325 54.840 0.048 0.000 0.748 58 L CB -0.499 41.518 42.059 -0.070 0.000 0.891 58 L HN 0.707 nan 8.230 nan 0.000 0.431 59 L N -0.713 120.561 121.223 0.084 0.000 2.217 59 L HA -0.050 4.290 4.340 0.000 0.000 0.211 59 L C 2.472 179.319 176.870 -0.037 0.000 1.107 59 L CA 0.885 55.695 54.840 -0.050 0.000 0.783 59 L CB -0.891 41.011 42.059 -0.261 0.000 0.919 59 L HN 0.393 nan 8.230 nan 0.000 0.442 60 G N -1.507 107.374 108.800 0.135 0.000 2.572 60 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 60 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 60 G C 0.371 175.333 174.900 0.104 0.000 1.133 60 G CA 0.016 45.223 45.100 0.179 0.000 0.791 60 G HN 0.183 nan 8.290 nan 0.000 0.538 61 D N 0.313 120.766 120.400 0.088 0.000 2.373 61 D HA 0.219 4.859 4.640 0.000 0.000 0.227 61 D C -1.243 175.097 176.300 0.068 0.000 1.091 61 D CA -2.196 51.847 54.000 0.072 0.000 0.840 61 D CB 2.327 43.171 40.800 0.073 0.000 1.060 61 D HN 0.002 nan 8.370 nan 0.000 0.502 62 P HA -0.187 nan 4.420 nan 0.000 0.219 62 P C 1.164 178.515 177.300 0.085 0.000 1.146 62 P CA 0.904 64.043 63.100 0.064 0.000 0.808 62 P CB 0.678 32.401 31.700 0.040 0.000 0.779 63 K N 0.949 121.391 120.400 0.070 0.000 2.025 63 K HA -0.090 4.230 4.320 0.000 0.000 0.207 63 K C 2.201 178.858 176.600 0.095 0.000 1.049 63 K CA 1.596 57.924 56.287 0.069 0.000 0.933 63 K CB -0.415 32.114 32.500 0.049 0.000 0.714 63 K HN -0.029 nan 8.250 nan 0.000 0.438 64 K N 0.132 120.595 120.400 0.105 0.000 2.001 64 K HA -0.137 4.183 4.320 0.000 0.000 0.208 64 K C 2.162 178.914 176.600 0.254 0.000 1.048 64 K CA 1.815 58.187 56.287 0.142 0.000 0.932 64 K CB -0.210 32.357 32.500 0.112 0.000 0.715 64 K HN 0.251 nan 8.250 nan 0.000 0.437 65 R N 0.733 121.389 120.500 0.260 0.000 2.148 65 R HA -0.051 4.289 4.340 0.000 0.000 0.227 65 R C 2.164 178.806 176.300 0.570 0.000 1.103 65 R CA 1.237 57.578 56.100 0.401 0.000 0.983 65 R CB -0.466 29.889 30.300 0.092 0.000 0.874 65 R HN 0.046 nan 8.270 nan 0.000 0.451 66 M N 1.847 121.681 119.600 0.390 0.000 2.195 66 M HA -0.100 4.380 4.480 0.000 0.000 0.260 66 M C 1.770 178.219 176.300 0.249 0.000 1.066 66 M CA 1.665 57.160 55.300 0.325 0.000 1.089 66 M CB -0.170 32.525 32.600 0.157 0.000 1.377 66 M HN 0.092 nan 8.290 nan 0.000 0.411 67 R N -1.583 118.996 120.500 0.131 0.000 2.303 67 R HA -0.146 4.194 4.340 0.000 0.000 0.225 67 R C 0.619 176.736 176.300 -0.304 0.000 1.114 67 R CA 1.320 57.346 56.100 -0.123 0.000 1.007 67 R CB -0.331 29.809 30.300 -0.267 0.000 0.861 67 R HN 0.521 nan 8.270 nan 0.000 0.471 68 Y N -2.183 118.204 120.300 0.146 0.000 2.531 68 Y HA 0.184 4.734 4.550 0.000 0.000 0.249 68 Y C -0.044 175.907 175.900 0.085 0.000 1.168 68 Y CA -0.980 57.121 58.100 0.003 0.000 1.226 68 Y CB 0.353 38.584 38.460 -0.382 0.000 1.177 68 Y HN -0.109 nan 8.280 nan 0.000 0.527 69 F N 2.335 122.313 119.950 0.048 0.000 2.427 69 F HA 0.250 4.777 4.527 -0.000 0.000 0.352 69 F C 0.072 175.784 175.800 -0.148 0.000 1.100 69 F CA -0.990 56.872 58.000 -0.229 0.000 1.191 69 F CB 0.534 39.317 39.000 -0.361 0.000 1.128 69 F HN -0.070 nan 8.300 nan 0.000 0.533 70 D N 8.624 128.466 120.400 -0.931 0.000 2.454 70 D HA 0.283 4.923 4.640 0.000 0.000 0.225 70 D C -2.037 173.668 176.300 -0.990 0.000 1.081 70 D CA -2.321 51.268 54.000 -0.685 0.000 0.864 70 D CB 1.744 42.297 40.800 -0.411 0.000 1.040 70 D HN 0.239 nan 8.370 nan 0.000 0.517 71 P HA -0.114 nan 4.420 nan 0.000 0.215 71 P C 1.556 178.711 177.300 -0.242 0.000 1.153 71 P CA 0.462 63.349 63.100 -0.354 0.000 0.853 71 P CB 0.387 32.041 31.700 -0.077 0.000 0.788 72 L N -1.153 119.943 121.223 -0.212 0.000 2.362 72 L HA -0.046 4.294 4.340 0.000 0.000 0.219 72 L C 1.842 178.622 176.870 -0.150 0.000 1.134 72 L CA 1.714 56.468 54.840 -0.144 0.000 0.807 72 L CB -1.120 40.867 42.059 -0.120 0.000 0.927 72 L HN 0.085 nan 8.230 nan 0.000 0.447 73 R N -0.980 119.389 120.500 -0.219 0.000 2.476 73 R HA 0.090 4.430 4.340 0.000 0.000 0.276 73 R C 0.137 176.338 176.300 -0.165 0.000 0.941 73 R CA -0.199 55.799 56.100 -0.169 0.000 1.088 73 R CB 0.199 30.396 30.300 -0.171 0.000 1.216 73 R HN 0.125 nan 8.270 nan 0.000 0.533 74 N N 2.928 121.467 118.700 -0.268 0.000 2.667 74 N HA -0.226 4.514 4.740 0.000 0.000 0.263 74 N C -1.323 174.157 175.510 -0.050 0.000 1.038 74 N CA 1.343 54.307 53.050 -0.143 0.000 0.749 74 N CB -0.570 37.953 38.487 0.061 0.000 0.892 74 N HN 0.638 nan 8.380 nan 0.000 0.546 75 E N -0.787 119.243 120.200 -0.284 0.000 2.396 75 E HA 0.302 4.652 4.350 0.000 0.000 0.280 75 E C -1.403 175.130 176.600 -0.111 0.000 1.065 75 E CA -0.988 55.417 56.400 0.009 0.000 0.831 75 E CB 0.504 30.247 29.700 0.071 0.000 1.272 75 E HN 0.093 nan 8.360 nan 0.000 0.443 76 Y N 0.685 121.151 120.300 0.278 0.000 2.352 76 Y HA 0.595 5.145 4.550 -0.000 0.000 0.326 76 Y C -0.549 175.450 175.900 0.166 0.000 1.166 76 Y CA -0.695 57.557 58.100 0.253 0.000 1.182 76 Y CB 1.285 39.965 38.460 0.366 0.000 1.216 76 Y HN 0.502 nan 8.280 nan 0.000 0.474 77 F N 3.448 123.366 119.950 -0.053 0.000 2.529 77 F HA 0.654 5.181 4.527 -0.000 0.000 0.320 77 F C -2.084 173.511 175.800 -0.341 0.000 1.118 77 F CA -1.835 56.113 58.000 -0.086 0.000 0.915 77 F CB 0.739 39.706 39.000 -0.055 0.000 1.161 77 F HN 0.277 nan 8.300 nan 0.000 0.445 78 F N 4.540 123.989 119.950 -0.835 0.000 2.507 78 F HA 0.249 4.776 4.527 0.000 0.000 0.328 78 F C 0.082 175.293 175.800 -0.982 0.000 1.136 78 F CA -0.915 56.642 58.000 -0.737 0.000 0.930 78 F CB 1.372 40.111 39.000 -0.434 0.000 1.166 78 F HN 0.352 nan 8.300 nan 0.000 0.436 79 D N 4.391 124.411 120.400 -0.633 0.000 2.845 79 D HA 0.190 4.830 4.640 0.000 0.000 0.235 79 D C 0.056 176.239 176.300 -0.196 0.000 1.158 79 D CA 0.287 54.075 54.000 -0.353 0.000 0.990 79 D CB -0.066 40.669 40.800 -0.108 0.000 1.094 79 D HN 0.525 nan 8.370 nan 0.000 0.486 80 R N 0.123 120.515 120.500 -0.180 0.000 2.922 80 R HA 0.320 4.660 4.340 0.000 0.000 0.256 80 R C 0.287 176.560 176.300 -0.045 0.000 1.138 80 R CA -1.012 55.002 56.100 -0.142 0.000 0.995 80 R CB 0.763 30.926 30.300 -0.229 0.000 1.226 80 R HN 0.083 nan 8.270 nan 0.000 0.481 81 N N 1.274 119.964 118.700 -0.017 0.000 2.359 81 N HA -0.086 4.654 4.740 0.000 0.000 0.261 81 N C 0.314 175.889 175.510 0.108 0.000 1.267 81 N CA 0.421 53.502 53.050 0.051 0.000 0.864 81 N CB 0.702 39.230 38.487 0.068 0.000 1.063 81 N HN 0.416 nan 8.380 nan 0.000 0.474 82 R N 3.815 124.391 120.500 0.127 0.000 2.055 82 R HA -0.005 4.335 4.340 0.000 0.000 0.226 82 R C -0.593 175.857 176.300 0.250 0.000 1.135 82 R CA 1.100 57.319 56.100 0.199 0.000 0.959 82 R CB -0.931 29.479 30.300 0.182 0.000 0.854 82 R HN 0.604 nan 8.270 nan 0.000 0.431 83 P HA -0.081 nan 4.420 nan 0.000 0.218 83 P C 0.725 178.131 177.300 0.177 0.000 1.148 83 P CA 1.426 64.626 63.100 0.165 0.000 0.822 83 P CB 0.091 31.850 31.700 0.100 0.000 0.784 84 S N -0.745 115.082 115.700 0.213 0.000 2.402 84 S HA -0.109 4.361 4.470 0.000 0.000 0.229 84 S C 1.568 176.307 174.600 0.233 0.000 1.021 84 S CA 0.649 59.031 58.200 0.302 0.000 0.974 84 S CB -1.100 62.316 63.200 0.361 0.000 0.800 84 S HN 0.068 nan 8.310 nan 0.000 0.484 85 F N 2.744 122.696 119.950 0.004 0.000 2.269 85 F HA -0.121 4.406 4.527 0.000 0.000 0.301 85 F C 1.868 177.551 175.800 -0.194 0.000 1.082 85 F CA 0.923 58.768 58.000 -0.258 0.000 1.360 85 F CB -0.281 38.344 39.000 -0.624 0.000 1.041 85 F HN 0.134 nan 8.300 nan 0.000 0.512 86 D N 0.001 120.437 120.400 0.060 0.000 2.149 86 D HA -0.183 4.457 4.640 0.000 0.000 0.198 86 D C 2.319 178.617 176.300 -0.003 0.000 0.990 86 D CA 1.453 55.527 54.000 0.123 0.000 0.839 86 D CB -0.312 40.595 40.800 0.178 0.000 0.948 86 D HN 0.377 nan 8.370 nan 0.000 0.460 87 A N 0.782 123.600 122.820 -0.003 0.000 1.930 87 A HA -0.077 4.243 4.320 0.000 0.000 0.215 87 A C 2.172 179.779 177.584 0.038 0.000 1.176 87 A CA 0.452 52.535 52.037 0.077 0.000 0.632 87 A CB -0.226 18.831 19.000 0.096 0.000 0.819 87 A HN 0.090 nan 8.150 nan 0.000 0.445 88 I N -0.384 120.051 120.570 -0.225 0.000 2.179 88 I HA -0.187 3.983 4.170 0.000 0.000 0.242 88 I C 2.411 178.300 176.117 -0.379 0.000 1.088 88 I CA 1.224 62.249 61.300 -0.458 0.000 1.357 88 I CB -1.218 36.190 38.000 -0.985 0.000 1.051 88 I HN 0.368 nan 8.210 nan 0.000 0.409 89 L N 0.157 120.987 121.223 -0.655 0.000 2.093 89 L HA -0.221 4.119 4.340 0.000 0.000 0.208 89 L C 2.537 179.417 176.870 0.015 0.000 1.085 89 L CA 1.664 56.304 54.840 -0.332 0.000 0.755 89 L CB -1.177 40.663 42.059 -0.365 0.000 0.904 89 L HN 0.186 nan 8.230 nan 0.000 0.435 90 Y N -1.187 119.078 120.300 -0.057 0.000 2.256 90 Y HA -0.333 4.216 4.550 -0.000 0.000 0.288 90 Y C 2.490 178.409 175.900 0.032 0.000 1.155 90 Y CA 1.916 60.022 58.100 0.010 0.000 1.203 90 Y CB -0.609 37.855 38.460 0.006 0.000 0.980 90 Y HN 0.423 nan 8.280 nan 0.000 0.530 91 Y N -0.412 119.817 120.300 -0.118 0.000 2.114 91 Y HA -0.377 4.173 4.550 0.000 0.000 0.282 91 Y C 1.873 177.546 175.900 -0.378 0.000 1.165 91 Y CA 2.230 60.148 58.100 -0.303 0.000 1.148 91 Y CB -1.100 37.098 38.460 -0.437 0.000 0.972 91 Y HN 0.198 nan 8.280 nan 0.000 0.504 92 Y N 0.253 120.395 120.300 -0.263 0.000 2.200 92 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 92 Y C 2.633 178.446 175.900 -0.145 0.000 1.137 92 Y CA 1.826 59.824 58.100 -0.169 0.000 1.163 92 Y CB -0.796 37.642 38.460 -0.036 0.000 0.988 92 Y HN 0.189 nan 8.280 nan 0.000 0.518 93 Q N -0.331 119.442 119.800 -0.045 0.000 2.124 93 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 93 Q C 2.273 178.117 176.000 -0.260 0.000 0.977 93 Q CA 1.855 57.584 55.803 -0.123 0.000 0.850 93 Q CB -0.302 28.370 28.738 -0.110 0.000 0.901 93 Q HN 0.517 nan 8.270 nan 0.000 0.429 94 S N -1.044 114.352 115.700 -0.507 0.000 2.562 94 S HA 0.146 4.616 4.470 0.000 0.000 0.221 94 S C 1.377 175.826 174.600 -0.251 0.000 0.975 94 S CA 0.336 58.248 58.200 -0.480 0.000 0.918 94 S CB 0.323 63.071 63.200 -0.753 0.000 0.772 94 S HN 0.512 nan 8.310 nan 0.000 0.531 95 G N 0.157 108.840 108.800 -0.195 0.000 2.149 95 G HA2 0.177 4.137 3.960 0.000 0.000 0.235 95 G HA3 0.177 4.137 3.960 0.000 0.000 0.235 95 G C 0.825 175.708 174.900 -0.028 0.000 1.018 95 G CA 0.110 45.165 45.100 -0.076 0.000 0.728 95 G HN 1.828 nan 8.290 nan 0.000 0.508 96 G N -1.582 107.008 108.800 -0.351 0.000 2.227 96 G HA2 -0.103 3.857 3.960 0.000 0.000 0.168 96 G HA3 -0.103 3.857 3.960 0.000 0.000 0.168 96 G C 0.229 174.987 174.900 -0.237 0.000 1.006 96 G CA 0.166 44.947 45.100 -0.533 0.000 0.684 96 G HN 0.809 nan 8.290 nan 0.000 0.489 97 R N 0.662 121.072 120.500 -0.151 0.000 2.210 97 R HA 0.397 4.737 4.340 0.000 0.000 0.338 97 R C -0.438 176.017 176.300 0.257 0.000 1.062 97 R CA -0.346 55.802 56.100 0.080 0.000 0.902 97 R CB 1.125 31.489 30.300 0.108 0.000 1.050 97 R HN 0.209 nan 8.270 nan 0.000 0.461 98 L N 5.194 126.573 121.223 0.260 0.000 2.262 98 L HA 0.388 4.728 4.340 0.000 0.000 0.288 98 L C -0.561 176.403 176.870 0.157 0.000 1.035 98 L CA -0.458 54.508 54.840 0.210 0.000 0.820 98 L CB 0.681 42.766 42.059 0.043 0.000 1.204 98 L HN 0.468 nan 8.230 nan 0.000 0.424 99 R N 4.314 124.903 120.500 0.147 0.000 2.686 99 R HA 0.440 4.780 4.340 0.000 0.000 0.286 99 R C -0.672 175.530 176.300 -0.164 0.000 0.969 99 R CA -0.781 55.327 56.100 0.014 0.000 0.898 99 R CB 2.319 32.602 30.300 -0.028 0.000 1.183 99 R HN 0.608 nan 8.270 nan 0.000 0.456 100 R N 2.816 123.127 120.500 -0.316 0.000 2.297 100 R HA 0.357 4.697 4.340 0.000 0.000 0.308 100 R C -2.119 173.839 176.300 -0.569 0.000 1.029 100 R CA -1.501 54.098 56.100 -0.835 0.000 0.929 100 R CB 0.729 30.732 30.300 -0.494 0.000 1.046 100 R HN 0.227 nan 8.270 nan 0.000 0.461 101 P HA -0.058 nan 4.420 nan 0.000 0.270 101 P C 0.787 177.946 177.300 -0.236 0.000 1.242 101 P CA -0.136 62.767 63.100 -0.329 0.000 0.768 101 P CB 1.258 32.801 31.700 -0.261 0.000 0.820 102 V N 3.988 123.804 119.914 -0.164 0.000 2.428 102 V HA -0.283 3.837 4.120 0.000 0.000 0.255 102 V C 1.507 177.549 176.094 -0.086 0.000 1.080 102 V CA 2.566 64.799 62.300 -0.112 0.000 1.083 102 V CB -0.724 31.050 31.823 -0.081 0.000 0.665 102 V HN 0.667 nan 8.190 nan 0.000 0.461 103 N N -0.415 118.236 118.700 -0.082 0.000 2.370 103 N HA 0.033 4.773 4.740 0.000 0.000 0.198 103 N C -0.056 175.430 175.510 -0.039 0.000 1.156 103 N CA 0.295 53.316 53.050 -0.048 0.000 0.839 103 N CB 0.463 38.931 38.487 -0.032 0.000 0.989 103 N HN 0.435 nan 8.380 nan 0.000 0.468 104 V N 1.673 121.545 119.914 -0.069 0.000 2.483 104 V HA 0.367 4.487 4.120 0.000 0.000 0.297 104 V C -2.351 173.731 176.094 -0.021 0.000 1.027 104 V CA -1.830 60.452 62.300 -0.030 0.000 0.855 104 V CB 2.088 33.894 31.823 -0.028 0.000 0.995 104 V HN -0.060 nan 8.190 nan 0.000 0.424 105 P HA 0.002 nan 4.420 nan 0.000 0.265 105 P C 0.800 178.140 177.300 0.067 0.000 1.187 105 P CA -0.045 63.073 63.100 0.029 0.000 0.766 105 P CB 0.662 32.382 31.700 0.033 0.000 0.820 106 L N 4.018 125.273 121.223 0.053 0.000 2.013 106 L HA -0.243 4.097 4.340 0.000 0.000 0.212 106 L C 1.679 178.612 176.870 0.106 0.000 1.073 106 L CA 2.344 57.235 54.840 0.085 0.000 0.753 106 L CB -1.145 40.943 42.059 0.049 0.000 0.890 106 L HN 0.433 nan 8.230 nan 0.000 0.432 107 D N -0.776 119.664 120.400 0.068 0.000 2.117 107 D HA -0.227 4.413 4.640 0.000 0.000 0.198 107 D C 2.228 178.564 176.300 0.059 0.000 0.982 107 D CA 1.883 55.913 54.000 0.051 0.000 0.828 107 D CB -0.825 39.993 40.800 0.031 0.000 0.967 107 D HN 0.506 nan 8.370 nan 0.000 0.464 108 I N -0.410 120.205 120.570 0.075 0.000 2.127 108 I HA -0.249 3.921 4.170 0.000 0.000 0.241 108 I C 2.396 178.584 176.117 0.119 0.000 1.075 108 I CA 1.161 62.508 61.300 0.079 0.000 1.334 108 I CB -0.344 37.708 38.000 0.087 0.000 1.040 108 I HN -0.118 nan 8.210 nan 0.000 0.405 109 F N 1.243 121.193 119.950 0.000 0.000 2.216 109 F HA -0.205 4.322 4.527 0.000 0.000 0.300 109 F C 2.699 178.497 175.800 -0.003 0.000 1.085 109 F CA 1.445 59.445 58.000 0.001 0.000 1.326 109 F CB -0.327 38.666 39.000 -0.011 0.000 1.027 109 F HN -0.084 nan 8.300 nan 0.000 0.497 110 S N -0.344 115.371 115.700 0.025 0.000 2.399 110 S HA -0.203 4.267 4.470 0.000 0.000 0.231 110 S C 1.878 176.416 174.600 -0.103 0.000 1.022 110 S CA 1.280 59.440 58.200 -0.067 0.000 0.983 110 S CB -0.297 62.902 63.200 -0.001 0.000 0.803 110 S HN 0.464 nan 8.310 nan 0.000 0.480 111 E N 1.704 121.867 120.200 -0.062 0.000 2.047 111 E HA -0.132 4.218 4.350 0.000 0.000 0.191 111 E C 1.902 178.454 176.600 -0.079 0.000 0.987 111 E CA 1.300 57.668 56.400 -0.054 0.000 0.799 111 E CB -0.222 29.458 29.700 -0.033 0.000 0.752 111 E HN 0.257 nan 8.360 nan 0.000 0.449 112 E N 0.376 120.506 120.200 -0.116 0.000 2.077 112 E HA -0.147 4.203 4.350 0.000 0.000 0.193 112 E C 2.366 178.908 176.600 -0.097 0.000 0.989 112 E CA 1.027 57.371 56.400 -0.093 0.000 0.800 112 E CB -0.372 29.297 29.700 -0.052 0.000 0.746 112 E HN 0.433 nan 8.360 nan 0.000 0.452 113 I N 0.932 121.306 120.570 -0.327 0.000 2.208 113 I HA -0.314 3.856 4.170 0.000 0.000 0.245 113 I C 2.589 178.603 176.117 -0.172 0.000 1.097 113 I CA 1.264 62.366 61.300 -0.329 0.000 1.363 113 I CB -0.223 37.527 38.000 -0.417 0.000 1.051 113 I HN 0.050 nan 8.210 nan 0.000 0.413 114 R N 0.125 120.547 120.500 -0.130 0.000 2.070 114 R HA -0.208 4.132 4.340 0.000 0.000 0.232 114 R C 2.402 178.649 176.300 -0.089 0.000 1.138 114 R CA 1.904 57.950 56.100 -0.090 0.000 0.936 114 R CB -0.836 29.431 30.300 -0.054 0.000 0.839 114 R HN 0.236 nan 8.270 nan 0.000 0.429 115 F N 0.900 120.717 119.950 -0.222 0.000 2.120 115 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 115 F C 1.494 177.082 175.800 -0.353 0.000 1.095 115 F CA 1.540 59.354 58.000 -0.311 0.000 1.249 115 F CB -0.291 38.423 39.000 -0.477 0.000 0.995 115 F HN 0.011 nan 8.300 nan 0.000 0.480 116 Y N 0.670 120.859 120.300 -0.184 0.000 2.529 116 Y HA 0.074 4.624 4.550 0.000 0.000 0.290 116 Y C 0.660 176.418 175.900 -0.237 0.000 1.177 116 Y CA 0.475 58.414 58.100 -0.268 0.000 1.305 116 Y CB -0.669 37.697 38.460 -0.156 0.000 1.047 116 Y HN 0.147 nan 8.280 nan 0.000 0.522 117 E N -0.247 119.873 120.200 -0.133 0.000 2.360 117 E HA -0.278 4.072 4.350 0.000 0.000 0.238 117 E C 0.734 177.266 176.600 -0.113 0.000 1.186 117 E CA 0.219 56.552 56.400 -0.112 0.000 0.719 117 E CB -1.650 27.993 29.700 -0.094 0.000 1.236 117 E HN 0.600 nan 8.360 nan 0.000 0.386 118 L N -0.429 120.676 121.223 -0.197 0.000 2.217 118 L HA -0.025 4.315 4.340 0.000 0.000 0.211 118 L C 1.859 178.571 176.870 -0.263 0.000 1.107 118 L CA 0.996 55.621 54.840 -0.359 0.000 0.783 118 L CB -0.603 41.047 42.059 -0.682 0.000 0.919 118 L HN 0.328 nan 8.230 nan 0.000 0.442 119 G N 0.000 108.691 108.800 -0.182 0.000 5.446 119 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925