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 1dsx_1_E DATA FIRST_RESID 33 DATA SEQUENCE ERVVINISGL RFEVQLKTLA 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 0.000 176.631 176.600 0.052 0.000 1.382 33 E CA 0.000 56.424 56.400 0.041 0.000 0.976 33 E CB 0.000 29.719 29.700 0.032 0.000 0.812 34 R N 1.379 121.920 120.500 0.069 0.000 2.686 34 R HA 0.632 4.972 4.340 -0.000 0.000 0.286 34 R C -0.744 175.630 176.300 0.124 0.000 0.969 34 R CA -0.565 55.587 56.100 0.087 0.000 0.898 34 R CB 2.585 32.935 30.300 0.084 0.000 1.183 34 R HN 0.101 nan 8.270 nan 0.000 0.456 35 V N -0.479 119.528 119.914 0.154 0.000 2.960 35 V HA 0.664 4.784 4.120 -0.000 0.000 0.315 35 V C -0.501 175.742 176.094 0.249 0.000 1.087 35 V CA -0.845 61.600 62.300 0.242 0.000 0.982 35 V CB 2.094 34.127 31.823 0.351 0.000 1.039 35 V HN 0.366 nan 8.190 nan 0.000 0.437 36 V N 3.387 123.480 119.914 0.298 0.000 2.427 36 V HA 0.522 4.642 4.120 -0.000 0.000 0.286 36 V C -0.122 176.183 176.094 0.350 0.000 1.034 36 V CA -0.241 62.219 62.300 0.267 0.000 0.893 36 V CB 1.253 33.195 31.823 0.197 0.000 0.982 36 V HN 0.755 nan 8.190 nan 0.000 0.452 37 I N 4.557 125.307 120.570 0.300 0.000 2.411 37 I HA 0.366 4.536 4.170 -0.000 0.000 0.284 37 I C -0.283 175.940 176.117 0.177 0.000 1.012 37 I CA -0.380 61.083 61.300 0.272 0.000 1.119 37 I CB 1.549 39.627 38.000 0.131 0.000 1.261 37 I HN 0.511 nan 8.210 nan 0.000 0.448 38 N N 8.234 127.010 118.700 0.128 0.000 2.457 38 N HA 0.305 5.045 4.740 -0.000 0.000 0.250 38 N C -0.946 174.392 175.510 -0.287 0.000 0.982 38 N CA -0.424 52.630 53.050 0.006 0.000 0.941 38 N CB 0.979 39.540 38.487 0.124 0.000 1.120 38 N HN 0.357 nan 8.380 nan 0.000 0.505 39 I N 2.860 123.315 120.570 -0.192 0.000 2.310 39 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 39 I C 0.534 176.524 176.117 -0.212 0.000 1.073 39 I CA -0.209 60.928 61.300 -0.271 0.000 1.216 39 I CB -0.364 37.513 38.000 -0.206 0.000 1.415 39 I HN 0.537 nan 8.210 nan 0.000 0.480 40 S N 4.709 120.157 115.700 -0.420 0.000 3.581 40 S HA -0.208 4.262 4.470 -0.000 0.000 0.354 40 S C 1.339 175.983 174.600 0.074 0.000 1.059 40 S CA 1.041 59.201 58.200 -0.066 0.000 1.060 40 S CB -1.272 61.936 63.200 0.014 0.000 0.908 40 S HN 1.260 nan 8.310 nan 0.000 0.475 41 G N -1.210 107.646 108.800 0.094 0.000 2.232 41 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 41 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 41 G C -0.179 174.756 174.900 0.058 0.000 0.996 41 G CA -0.009 45.170 45.100 0.131 0.000 0.626 41 G HN 1.022 nan 8.290 nan 0.000 0.509 42 L N 2.654 123.896 121.223 0.031 0.000 2.257 42 L HA 0.691 5.030 4.340 -0.000 0.000 0.290 42 L C 0.583 177.428 176.870 -0.041 0.000 1.044 42 L CA -0.814 54.016 54.840 -0.016 0.000 0.810 42 L CB 0.543 42.627 42.059 0.042 0.000 1.193 42 L HN 0.211 nan 8.230 nan 0.000 0.425 43 R N 4.911 125.337 120.500 -0.123 0.000 2.254 43 R HA 0.448 4.788 4.340 -0.000 0.000 0.318 43 R C -1.218 174.968 176.300 -0.191 0.000 1.031 43 R CA -0.331 55.743 56.100 -0.043 0.000 0.905 43 R CB 0.868 31.171 30.300 0.005 0.000 1.050 43 R HN 0.425 nan 8.270 nan 0.000 0.456 44 F N 0.764 120.741 119.950 0.046 0.000 2.507 44 F HA 0.377 4.904 4.527 -0.000 0.000 0.327 44 F C 0.404 176.268 175.800 0.108 0.000 1.068 44 F CA -0.736 57.324 58.000 0.100 0.000 0.965 44 F CB 1.823 40.931 39.000 0.181 0.000 1.192 44 F HN 0.297 nan 8.300 nan 0.000 0.476 45 E N 1.048 121.423 120.200 0.291 0.000 2.256 45 E HA 0.644 4.994 4.350 -0.000 0.000 0.268 45 E C -1.622 175.093 176.600 0.191 0.000 0.877 45 E CA -0.866 55.656 56.400 0.204 0.000 0.757 45 E CB 3.140 32.922 29.700 0.137 0.000 1.183 45 E HN 0.366 nan 8.360 nan 0.000 0.418 46 V N 2.518 122.523 119.914 0.152 0.000 2.932 46 V HA 0.223 4.343 4.120 -0.000 0.000 0.307 46 V C -1.428 174.710 176.094 0.073 0.000 1.147 46 V CA -0.585 61.778 62.300 0.104 0.000 0.951 46 V CB 2.256 34.121 31.823 0.070 0.000 1.031 46 V HN 0.682 nan 8.190 nan 0.000 0.426 47 Q N 3.655 123.488 119.800 0.055 0.000 2.352 47 Q HA 0.317 4.657 4.340 -0.000 0.000 0.260 47 Q C 0.961 176.975 176.000 0.023 0.000 0.976 47 Q CA -0.115 55.714 55.803 0.043 0.000 0.881 47 Q CB 1.484 30.244 28.738 0.037 0.000 1.235 47 Q HN 0.744 nan 8.270 nan 0.000 0.419 48 L N 2.285 123.524 121.223 0.026 0.000 2.083 48 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 48 L C 1.961 178.834 176.870 0.005 0.000 1.083 48 L CA 1.440 56.286 54.840 0.010 0.000 0.752 48 L CB -0.278 41.793 42.059 0.020 0.000 0.899 48 L HN 0.667 nan 8.230 nan 0.000 0.433 49 K N -0.819 119.587 120.400 0.010 0.000 2.209 49 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 49 K C 1.960 178.567 176.600 0.011 0.000 1.048 49 K CA 1.593 57.883 56.287 0.005 0.000 0.940 49 K CB -0.189 32.312 32.500 0.002 0.000 0.729 49 K HN 0.322 nan 8.250 nan 0.000 0.451 50 T N 1.721 116.289 114.554 0.023 0.000 2.857 50 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 50 T C 1.812 176.585 174.700 0.121 0.000 1.048 50 T CA 0.783 62.917 62.100 0.057 0.000 1.139 50 T CB -0.028 68.870 68.868 0.050 0.000 0.874 50 T HN 0.114 nan 8.240 nan 0.000 0.455 51 L N 0.841 122.073 121.223 0.015 0.000 2.156 51 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 51 L C 2.895 179.858 176.870 0.156 0.000 1.095 51 L CA 0.816 55.641 54.840 -0.025 0.000 0.770 51 L CB -0.612 41.327 42.059 -0.201 0.000 0.914 51 L HN 0.213 nan 8.230 nan 0.000 0.439 52 A N -0.462 122.400 122.820 0.070 0.000 2.216 52 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 52 A C 2.143 179.726 177.584 -0.001 0.000 1.160 52 A CA 0.888 52.950 52.037 0.042 0.000 0.725 52 A CB -0.321 18.683 19.000 0.006 0.000 0.784 52 A HN 0.457 nan 8.150 nan 0.000 0.472 53 Q N -1.457 118.322 119.800 -0.035 0.000 2.170 53 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 53 Q C -0.512 175.147 176.000 -0.569 0.000 0.976 53 Q CA 0.896 56.503 55.803 -0.326 0.000 0.858 53 Q CB -0.043 28.424 28.738 -0.451 0.000 0.907 53 Q HN 0.730 nan 8.270 nan 0.000 0.433 54 F N 0.328 120.326 119.950 0.081 0.000 2.449 54 F HA 0.266 4.793 4.527 -0.000 0.000 0.344 54 F C -1.806 174.059 175.800 0.108 0.000 1.180 54 F CA -2.140 55.902 58.000 0.069 0.000 1.209 54 F CB 1.495 40.514 39.000 0.031 0.000 1.440 54 F HN -0.045 nan 8.300 nan 0.000 0.526 55 P HA -0.077 nan 4.420 nan 0.000 0.233 55 P C 0.529 177.894 177.300 0.107 0.000 1.167 55 P CA 1.051 64.218 63.100 0.112 0.000 0.770 55 P CB 0.280 32.010 31.700 0.050 0.000 0.837 56 E N -0.048 120.226 120.200 0.123 0.000 2.502 56 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 56 E C 0.877 177.526 176.600 0.082 0.000 1.062 56 E CA 0.290 56.743 56.400 0.088 0.000 0.867 56 E CB -0.124 29.623 29.700 0.078 0.000 0.888 56 E HN 0.377 nan 8.360 nan 0.000 0.510 57 T N -2.367 112.264 114.554 0.128 0.000 2.912 57 T HA 0.236 4.586 4.350 -0.000 0.000 0.280 57 T C 1.127 175.877 174.700 0.084 0.000 0.989 57 T CA -0.796 61.361 62.100 0.095 0.000 0.995 57 T CB 1.594 70.557 68.868 0.159 0.000 1.077 57 T HN 0.007 nan 8.240 nan 0.000 0.531 58 L N 0.267 121.509 121.223 0.032 0.000 1.989 58 L HA -0.006 4.334 4.340 -0.000 0.000 0.211 58 L C 2.456 179.363 176.870 0.061 0.000 1.071 58 L CA 1.499 56.348 54.840 0.015 0.000 0.749 58 L CB -0.507 41.477 42.059 -0.125 0.000 0.890 58 L HN 0.707 nan 8.230 nan 0.000 0.431 59 L N -0.730 120.525 121.223 0.054 0.000 2.291 59 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 59 L C 2.335 179.180 176.870 -0.042 0.000 1.120 59 L CA 0.853 55.663 54.840 -0.051 0.000 0.799 59 L CB -0.779 41.143 42.059 -0.228 0.000 0.925 59 L HN 0.392 nan 8.230 nan 0.000 0.446 60 G N -1.685 107.176 108.800 0.101 0.000 2.880 60 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.209 60 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.209 60 G C 0.135 175.085 174.900 0.082 0.000 1.157 60 G CA -0.078 45.100 45.100 0.131 0.000 0.779 60 G HN 0.158 nan 8.290 nan 0.000 0.539 61 D N -0.100 120.342 120.400 0.070 0.000 2.392 61 D HA 0.330 4.970 4.640 -0.000 0.000 0.228 61 D C -1.601 174.732 176.300 0.055 0.000 1.074 61 D CA -2.382 51.654 54.000 0.060 0.000 0.838 61 D CB 2.230 43.069 40.800 0.064 0.000 1.067 61 D HN -0.120 nan 8.370 nan 0.000 0.511 62 P HA -0.139 nan 4.420 nan 0.000 0.216 62 P C 0.923 178.268 177.300 0.074 0.000 1.150 62 P CA 1.369 64.499 63.100 0.050 0.000 0.843 62 P CB 0.381 32.101 31.700 0.032 0.000 0.787 63 K N -0.301 120.138 120.400 0.065 0.000 2.103 63 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 63 K C 2.009 178.667 176.600 0.097 0.000 1.052 63 K CA 1.201 57.529 56.287 0.069 0.000 0.945 63 K CB -0.176 32.354 32.500 0.050 0.000 0.722 63 K HN 0.162 nan 8.250 nan 0.000 0.443 64 K N 0.850 121.316 120.400 0.110 0.000 2.076 64 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 64 K C 2.131 178.894 176.600 0.271 0.000 1.051 64 K CA 1.139 57.518 56.287 0.153 0.000 0.949 64 K CB 0.019 32.588 32.500 0.115 0.000 0.726 64 K HN 0.164 nan 8.250 nan 0.000 0.443 65 R N 0.820 121.472 120.500 0.253 0.000 2.189 65 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 65 R C 2.111 178.722 176.300 0.519 0.000 1.074 65 R CA 0.909 57.238 56.100 0.382 0.000 0.991 65 R CB -0.395 29.948 30.300 0.072 0.000 0.883 65 R HN 0.109 nan 8.270 nan 0.000 0.457 66 M N 1.397 121.201 119.600 0.340 0.000 2.202 66 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 66 M C 1.354 177.788 176.300 0.223 0.000 1.063 66 M CA 1.614 57.087 55.300 0.287 0.000 1.097 66 M CB 0.045 32.731 32.600 0.143 0.000 1.382 66 M HN 0.116 nan 8.290 nan 0.000 0.413 67 R N -0.439 120.120 120.500 0.099 0.000 2.193 67 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 67 R C 0.891 177.009 176.300 -0.303 0.000 1.110 67 R CA 1.322 57.326 56.100 -0.161 0.000 0.988 67 R CB -1.238 28.828 30.300 -0.390 0.000 0.871 67 R HN 0.563 nan 8.270 nan 0.000 0.458 68 Y N -0.865 119.526 120.300 0.152 0.000 2.485 68 Y HA 0.217 4.767 4.550 0.000 0.000 0.260 68 Y C 0.333 176.277 175.900 0.073 0.000 1.173 68 Y CA -0.974 57.135 58.100 0.015 0.000 1.252 68 Y CB 0.109 38.371 38.460 -0.329 0.000 1.123 68 Y HN -0.152 nan 8.280 nan 0.000 0.524 69 F N 2.006 121.968 119.950 0.018 0.000 2.412 69 F HA 0.312 4.838 4.527 -0.000 0.000 0.348 69 F C -0.195 175.493 175.800 -0.187 0.000 1.102 69 F CA -1.205 56.610 58.000 -0.308 0.000 1.196 69 F CB 0.678 39.441 39.000 -0.395 0.000 1.144 69 F HN -0.079 nan 8.300 nan 0.000 0.541 70 D N 7.995 127.789 120.400 -1.010 0.000 2.453 70 D HA 0.364 5.004 4.640 -0.000 0.000 0.238 70 D C -2.112 173.518 176.300 -1.118 0.000 1.088 70 D CA -2.641 50.913 54.000 -0.743 0.000 0.854 70 D CB 1.752 42.297 40.800 -0.425 0.000 1.076 70 D HN 0.176 nan 8.370 nan 0.000 0.533 71 P HA -0.059 nan 4.420 nan 0.000 0.222 71 P C 1.599 178.757 177.300 -0.236 0.000 1.147 71 P CA 0.625 63.486 63.100 -0.398 0.000 0.790 71 P CB 0.421 32.113 31.700 -0.014 0.000 0.780 72 L N -0.773 120.314 121.223 -0.226 0.000 2.044 72 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 72 L C 2.471 179.261 176.870 -0.134 0.000 1.075 72 L CA 1.472 56.229 54.840 -0.140 0.000 0.747 72 L CB -0.593 41.394 42.059 -0.121 0.000 0.903 72 L HN -0.118 nan 8.230 nan 0.000 0.435 73 R N -0.217 120.174 120.500 -0.182 0.000 2.334 73 R HA 0.066 4.406 4.340 -0.000 0.000 0.216 73 R C 0.098 176.320 176.300 -0.129 0.000 0.905 73 R CA -0.050 55.974 56.100 -0.127 0.000 1.064 73 R CB -0.111 30.125 30.300 -0.107 0.000 1.046 73 R HN 0.361 nan 8.270 nan 0.000 0.508 74 N N 2.059 120.623 118.700 -0.227 0.000 2.708 74 N HA -0.196 4.544 4.740 -0.000 0.000 0.255 74 N C -1.280 174.193 175.510 -0.061 0.000 1.046 74 N CA 0.700 53.672 53.050 -0.130 0.000 0.715 74 N CB -0.368 38.149 38.487 0.050 0.000 0.895 74 N HN 0.553 nan 8.380 nan 0.000 0.545 75 E N -0.130 119.896 120.200 -0.290 0.000 2.423 75 E HA 0.274 4.624 4.350 -0.000 0.000 0.280 75 E C -1.537 174.959 176.600 -0.173 0.000 1.030 75 E CA -0.926 55.451 56.400 -0.037 0.000 0.812 75 E CB 0.644 30.378 29.700 0.056 0.000 1.313 75 E HN 0.150 nan 8.360 nan 0.000 0.456 76 Y N 0.683 121.116 120.300 0.222 0.000 2.320 76 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 76 Y C -0.688 175.257 175.900 0.075 0.000 1.055 76 Y CA -0.587 57.625 58.100 0.187 0.000 1.143 76 Y CB 1.191 39.830 38.460 0.297 0.000 1.193 76 Y HN 0.453 nan 8.280 nan 0.000 0.477 77 F N 4.262 124.157 119.950 -0.091 0.000 2.482 77 F HA 0.637 5.164 4.527 0.000 0.000 0.331 77 F C -1.699 173.906 175.800 -0.325 0.000 1.115 77 F CA -1.293 56.647 58.000 -0.100 0.000 0.955 77 F CB 0.633 39.594 39.000 -0.066 0.000 1.136 77 F HN 0.281 nan 8.300 nan 0.000 0.452 78 F N 4.371 124.050 119.950 -0.451 0.000 2.518 78 F HA 0.218 4.745 4.527 -0.000 0.000 0.323 78 F C 0.133 175.701 175.800 -0.386 0.000 1.129 78 F CA -0.954 56.903 58.000 -0.240 0.000 0.920 78 F CB 1.375 40.245 39.000 -0.217 0.000 1.160 78 F HN 0.355 nan 8.300 nan 0.000 0.440 79 D N 4.483 124.936 120.400 0.088 0.000 2.845 79 D HA 0.128 4.768 4.640 -0.000 0.000 0.235 79 D C 0.063 176.338 176.300 -0.042 0.000 1.158 79 D CA 0.178 54.234 54.000 0.092 0.000 0.990 79 D CB 0.020 40.932 40.800 0.187 0.000 1.094 79 D HN 0.348 nan 8.370 nan 0.000 0.486 80 R N 0.447 120.894 120.500 -0.088 0.000 3.029 80 R HA 0.299 4.639 4.340 -0.000 0.000 0.239 80 R C -0.165 176.115 176.300 -0.034 0.000 1.351 80 R CA -1.014 55.009 56.100 -0.129 0.000 1.052 80 R CB -0.133 30.059 30.300 -0.180 0.000 1.354 80 R HN 0.106 nan 8.270 nan 0.000 0.499 81 N N 0.588 119.291 118.700 0.004 0.000 2.431 81 N HA 0.020 4.760 4.740 -0.000 0.000 0.265 81 N C 0.822 176.406 175.510 0.123 0.000 1.184 81 N CA 0.181 53.271 53.050 0.066 0.000 0.943 81 N CB 0.649 39.187 38.487 0.084 0.000 1.080 81 N HN 0.306 nan 8.380 nan 0.000 0.477 82 R N 3.879 124.447 120.500 0.114 0.000 2.070 82 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 82 R C -0.765 175.665 176.300 0.217 0.000 1.138 82 R CA 1.499 57.698 56.100 0.166 0.000 0.936 82 R CB -0.966 29.412 30.300 0.129 0.000 0.839 82 R HN 0.597 nan 8.270 nan 0.000 0.429 83 P HA -0.028 nan 4.420 nan 0.000 0.222 83 P C 0.597 177.998 177.300 0.170 0.000 1.147 83 P CA 1.292 64.482 63.100 0.151 0.000 0.790 83 P CB 0.157 31.914 31.700 0.096 0.000 0.780 84 S N -1.585 114.251 115.700 0.226 0.000 2.461 84 S HA -0.002 4.468 4.470 -0.000 0.000 0.228 84 S C 1.397 176.150 174.600 0.255 0.000 1.005 84 S CA 0.199 58.591 58.200 0.320 0.000 0.942 84 S CB -0.866 62.585 63.200 0.419 0.000 0.776 84 S HN 0.094 nan 8.310 nan 0.000 0.514 85 F N 2.806 122.771 119.950 0.024 0.000 2.325 85 F HA -0.057 4.470 4.527 0.000 0.000 0.299 85 F C 1.801 177.456 175.800 -0.240 0.000 1.090 85 F CA 0.827 58.685 58.000 -0.237 0.000 1.392 85 F CB -0.160 38.525 39.000 -0.524 0.000 1.053 85 F HN 0.122 nan 8.300 nan 0.000 0.521 86 D N 0.283 120.699 120.400 0.027 0.000 2.123 86 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 86 D C 2.330 178.605 176.300 -0.042 0.000 0.992 86 D CA 1.536 55.567 54.000 0.052 0.000 0.833 86 D CB -0.342 40.543 40.800 0.142 0.000 0.954 86 D HN 0.390 nan 8.370 nan 0.000 0.455 87 A N 1.090 123.902 122.820 -0.013 0.000 1.897 87 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 87 A C 2.205 179.818 177.584 0.049 0.000 1.181 87 A CA 0.631 52.710 52.037 0.070 0.000 0.620 87 A CB -0.334 18.705 19.000 0.066 0.000 0.821 87 A HN 0.086 nan 8.150 nan 0.000 0.443 88 I N -0.340 120.128 120.570 -0.170 0.000 2.127 88 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 88 I C 2.442 178.321 176.117 -0.396 0.000 1.075 88 I CA 1.340 62.384 61.300 -0.427 0.000 1.334 88 I CB -1.388 36.079 38.000 -0.889 0.000 1.040 88 I HN 0.372 nan 8.210 nan 0.000 0.405 89 L N 0.100 120.893 121.223 -0.715 0.000 2.083 89 L HA -0.255 4.085 4.340 -0.000 0.000 0.209 89 L C 2.519 179.399 176.870 0.018 0.000 1.083 89 L CA 1.720 56.337 54.840 -0.371 0.000 0.752 89 L CB -1.105 40.684 42.059 -0.450 0.000 0.899 89 L HN 0.209 nan 8.230 nan 0.000 0.433 90 Y N -1.395 118.861 120.300 -0.074 0.000 2.333 90 Y HA -0.299 4.251 4.550 -0.000 0.000 0.290 90 Y C 2.432 178.341 175.900 0.015 0.000 1.144 90 Y CA 1.676 59.773 58.100 -0.004 0.000 1.228 90 Y CB -0.579 37.875 38.460 -0.009 0.000 0.985 90 Y HN 0.423 nan 8.280 nan 0.000 0.542 91 Y N -0.520 119.677 120.300 -0.173 0.000 2.114 91 Y HA -0.380 4.170 4.550 0.000 0.000 0.282 91 Y C 1.841 177.501 175.900 -0.400 0.000 1.165 91 Y CA 2.253 60.134 58.100 -0.365 0.000 1.148 91 Y CB -0.983 37.179 38.460 -0.496 0.000 0.972 91 Y HN 0.176 nan 8.280 nan 0.000 0.504 92 Y N 0.289 120.491 120.300 -0.164 0.000 2.163 92 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 92 Y C 2.629 178.464 175.900 -0.108 0.000 1.136 92 Y CA 1.908 59.974 58.100 -0.057 0.000 1.147 92 Y CB -0.782 37.688 38.460 0.018 0.000 0.987 92 Y HN 0.175 nan 8.280 nan 0.000 0.509 93 Q N -0.362 119.429 119.800 -0.015 0.000 2.124 93 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 93 Q C 2.236 178.098 176.000 -0.230 0.000 0.977 93 Q CA 1.814 57.569 55.803 -0.080 0.000 0.850 93 Q CB -0.289 28.440 28.738 -0.015 0.000 0.901 93 Q HN 0.502 nan 8.270 nan 0.000 0.429 94 S N -1.094 114.303 115.700 -0.505 0.000 2.558 94 S HA 0.191 4.661 4.470 -0.000 0.000 0.217 94 S C 1.351 175.778 174.600 -0.288 0.000 0.975 94 S CA 0.261 58.154 58.200 -0.510 0.000 0.912 94 S CB 0.425 63.050 63.200 -0.958 0.000 0.776 94 S HN 0.497 nan 8.310 nan 0.000 0.526 95 G N 0.289 108.960 108.800 -0.215 0.000 2.149 95 G HA2 0.180 4.140 3.960 -0.000 0.000 0.235 95 G HA3 0.180 4.140 3.960 -0.000 0.000 0.235 95 G C 0.850 175.688 174.900 -0.103 0.000 1.018 95 G CA 0.095 45.131 45.100 -0.106 0.000 0.728 95 G HN 1.852 nan 8.290 nan 0.000 0.508 96 G N -1.557 106.967 108.800 -0.460 0.000 2.164 96 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.154 96 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.154 96 G C 0.185 174.848 174.900 -0.395 0.000 1.014 96 G CA 0.232 44.882 45.100 -0.751 0.000 0.683 96 G HN 0.921 nan 8.290 nan 0.000 0.500 97 R N 0.127 120.457 120.500 -0.283 0.000 2.220 97 R HA 0.479 4.819 4.340 -0.000 0.000 0.340 97 R C -0.514 175.853 176.300 0.111 0.000 1.076 97 R CA -0.484 55.589 56.100 -0.046 0.000 0.920 97 R CB 1.032 31.326 30.300 -0.010 0.000 1.062 97 R HN 0.167 nan 8.270 nan 0.000 0.469 98 L N 3.964 125.304 121.223 0.195 0.000 2.276 98 L HA 0.360 4.700 4.340 -0.000 0.000 0.286 98 L C -0.507 176.463 176.870 0.166 0.000 1.024 98 L CA -0.131 54.845 54.840 0.226 0.000 0.826 98 L CB 0.796 42.938 42.059 0.138 0.000 1.211 98 L HN 0.460 nan 8.230 nan 0.000 0.422 99 R N 3.803 124.398 120.500 0.159 0.000 2.513 99 R HA 0.441 4.781 4.340 -0.000 0.000 0.301 99 R C -0.611 175.609 176.300 -0.134 0.000 0.968 99 R CA -0.856 55.271 56.100 0.045 0.000 0.872 99 R CB 1.261 31.577 30.300 0.025 0.000 1.177 99 R HN 0.535 nan 8.270 nan 0.000 0.444 100 R N 4.704 125.070 120.500 -0.224 0.000 2.370 100 R HA 0.162 4.502 4.340 -0.000 0.000 0.309 100 R C -2.183 173.816 176.300 -0.502 0.000 1.059 100 R CA -1.366 54.341 56.100 -0.656 0.000 0.981 100 R CB 0.617 30.732 30.300 -0.309 0.000 0.972 100 R HN 0.457 nan 8.270 nan 0.000 0.437 101 P HA -0.049 nan 4.420 nan 0.000 0.265 101 P C 0.839 177.997 177.300 -0.236 0.000 1.193 101 P CA -0.139 62.758 63.100 -0.338 0.000 0.765 101 P CB 0.617 32.137 31.700 -0.301 0.000 0.823 102 V N 2.217 122.042 119.914 -0.149 0.000 2.407 102 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 102 V C 1.660 177.707 176.094 -0.079 0.000 1.055 102 V CA 1.773 64.013 62.300 -0.101 0.000 1.049 102 V CB -0.857 30.923 31.823 -0.073 0.000 0.662 102 V HN 0.577 nan 8.190 nan 0.000 0.455 103 N N -0.075 118.582 118.700 -0.072 0.000 2.461 103 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 103 N C 0.007 175.495 175.510 -0.036 0.000 1.134 103 N CA 0.275 53.299 53.050 -0.043 0.000 0.878 103 N CB 0.554 39.023 38.487 -0.029 0.000 0.972 103 N HN 0.319 nan 8.380 nan 0.000 0.456 104 V N 2.729 122.604 119.914 -0.064 0.000 2.357 104 V HA 0.297 4.417 4.120 -0.000 0.000 0.284 104 V C -2.161 173.927 176.094 -0.011 0.000 1.018 104 V CA -2.003 60.281 62.300 -0.028 0.000 0.841 104 V CB 1.739 33.542 31.823 -0.034 0.000 0.991 104 V HN -0.108 nan 8.190 nan 0.000 0.437 105 P HA -0.026 nan 4.420 nan 0.000 0.264 105 P C 0.804 178.145 177.300 0.069 0.000 1.179 105 P CA -0.034 63.087 63.100 0.033 0.000 0.763 105 P CB 0.672 32.394 31.700 0.035 0.000 0.806 106 L N 3.814 125.073 121.223 0.059 0.000 2.079 106 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 106 L C 1.766 178.696 176.870 0.100 0.000 1.081 106 L CA 2.139 57.034 54.840 0.091 0.000 0.752 106 L CB -1.041 41.052 42.059 0.057 0.000 0.896 106 L HN 0.423 nan 8.230 nan 0.000 0.433 107 D N -0.602 119.838 120.400 0.066 0.000 2.144 107 D HA -0.249 4.391 4.640 -0.000 0.000 0.200 107 D C 2.203 178.538 176.300 0.058 0.000 0.978 107 D CA 1.902 55.932 54.000 0.050 0.000 0.833 107 D CB -0.630 40.189 40.800 0.032 0.000 0.961 107 D HN 0.521 nan 8.370 nan 0.000 0.470 108 I N -0.476 120.142 120.570 0.079 0.000 2.202 108 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 108 I C 2.399 178.595 176.117 0.131 0.000 1.091 108 I CA 0.803 62.156 61.300 0.088 0.000 1.368 108 I CB -0.294 37.762 38.000 0.094 0.000 1.058 108 I HN -0.147 nan 8.210 nan 0.000 0.410 109 F N 0.952 120.907 119.950 0.009 0.000 2.186 109 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 109 F C 2.805 178.608 175.800 0.005 0.000 1.090 109 F CA 1.458 59.464 58.000 0.010 0.000 1.307 109 F CB -0.385 38.614 39.000 -0.001 0.000 1.019 109 F HN -0.087 nan 8.300 nan 0.000 0.489 110 S N -0.301 115.415 115.700 0.026 0.000 2.370 110 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 110 S C 2.025 176.565 174.600 -0.099 0.000 1.033 110 S CA 1.560 59.724 58.200 -0.060 0.000 1.011 110 S CB -0.404 62.797 63.200 0.002 0.000 0.852 110 S HN 0.546 nan 8.310 nan 0.000 0.457 111 E N 1.216 121.381 120.200 -0.058 0.000 2.106 111 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 111 E C 1.864 178.417 176.600 -0.079 0.000 0.984 111 E CA 1.357 57.725 56.400 -0.053 0.000 0.806 111 E CB -0.279 29.402 29.700 -0.031 0.000 0.750 111 E HN 0.367 nan 8.360 nan 0.000 0.458 112 E N 0.470 120.601 120.200 -0.116 0.000 2.072 112 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 112 E C 2.349 178.892 176.600 -0.095 0.000 0.985 112 E CA 1.061 57.407 56.400 -0.089 0.000 0.801 112 E CB -0.369 29.315 29.700 -0.025 0.000 0.750 112 E HN 0.435 nan 8.360 nan 0.000 0.452 113 I N 1.050 121.430 120.570 -0.316 0.000 2.194 113 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 113 I C 2.845 178.859 176.117 -0.172 0.000 1.093 113 I CA 1.261 62.376 61.300 -0.308 0.000 1.355 113 I CB -0.310 37.457 38.000 -0.389 0.000 1.046 113 I HN 0.062 nan 8.210 nan 0.000 0.413 114 R N 0.800 121.223 120.500 -0.129 0.000 2.080 114 R HA -0.254 4.086 4.340 -0.000 0.000 0.236 114 R C 2.505 178.757 176.300 -0.080 0.000 1.137 114 R CA 2.151 58.200 56.100 -0.086 0.000 0.943 114 R CB -0.546 29.725 30.300 -0.048 0.000 0.846 114 R HN 0.277 nan 8.270 nan 0.000 0.431 115 F N 0.525 120.338 119.950 -0.228 0.000 2.126 115 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 115 F C 1.390 176.978 175.800 -0.353 0.000 1.096 115 F CA 1.556 59.367 58.000 -0.315 0.000 1.255 115 F CB -0.419 38.286 39.000 -0.492 0.000 0.997 115 F HN 0.069 nan 8.300 nan 0.000 0.479 116 Y N 0.648 120.814 120.300 -0.224 0.000 2.578 116 Y HA 0.043 4.593 4.550 0.000 0.000 0.297 116 Y C 0.634 176.360 175.900 -0.290 0.000 1.176 116 Y CA 0.622 58.521 58.100 -0.336 0.000 1.315 116 Y CB -0.525 37.812 38.460 -0.206 0.000 1.031 116 Y HN 0.154 nan 8.280 nan 0.000 0.524 117 E N -0.427 119.679 120.200 -0.156 0.000 2.416 117 E HA -0.258 4.092 4.350 -0.000 0.000 0.249 117 E C 0.588 177.098 176.600 -0.150 0.000 1.124 117 E CA 0.229 56.547 56.400 -0.137 0.000 0.732 117 E CB -1.701 27.930 29.700 -0.115 0.000 1.286 117 E HN 0.563 nan 8.360 nan 0.000 0.394 118 L N -0.645 120.431 121.223 -0.245 0.000 2.270 118 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 118 L C 1.843 178.532 176.870 -0.302 0.000 1.104 118 L CA 0.807 55.391 54.840 -0.427 0.000 0.804 118 L CB -0.437 41.149 42.059 -0.789 0.000 0.937 118 L HN 0.290 nan 8.230 nan 0.000 0.450 119 G N 0.000 108.673 108.800 -0.212 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 45.019 45.100 -0.135 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925