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_C 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 0.000 176.632 176.600 0.053 0.000 1.382 33 E CA 0.000 56.426 56.400 0.043 0.000 0.976 33 E CB 0.000 29.721 29.700 0.034 0.000 0.812 34 R N 1.356 121.897 120.500 0.069 0.000 2.803 34 R HA 0.638 4.978 4.340 -0.000 0.000 0.276 34 R C -0.393 175.980 176.300 0.121 0.000 0.978 34 R CA -0.695 55.456 56.100 0.085 0.000 0.939 34 R CB 2.744 33.095 30.300 0.085 0.000 1.179 34 R HN -0.062 nan 8.270 nan 0.000 0.472 35 V N -1.560 118.445 119.914 0.151 0.000 3.113 35 V HA 0.679 4.799 4.120 -0.000 0.000 0.316 35 V C -0.479 175.762 176.094 0.245 0.000 1.125 35 V CA -0.890 61.551 62.300 0.235 0.000 1.026 35 V CB 2.101 34.131 31.823 0.345 0.000 1.080 35 V HN 0.387 nan 8.190 nan 0.000 0.444 36 V N 2.664 122.757 119.914 0.299 0.000 2.398 36 V HA 0.522 4.642 4.120 -0.000 0.000 0.286 36 V C -0.186 176.127 176.094 0.365 0.000 1.026 36 V CA -0.239 62.226 62.300 0.276 0.000 0.868 36 V CB 1.233 33.180 31.823 0.206 0.000 0.982 36 V HN 0.737 nan 8.190 nan 0.000 0.443 37 I N 4.651 125.417 120.570 0.327 0.000 2.355 37 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 37 I C -0.211 176.064 176.117 0.263 0.000 0.999 37 I CA -0.355 61.133 61.300 0.313 0.000 1.163 37 I CB 1.561 39.659 38.000 0.164 0.000 1.316 37 I HN 0.517 nan 8.210 nan 0.000 0.454 38 N N 8.422 127.266 118.700 0.240 0.000 2.501 38 N HA 0.282 5.022 4.740 -0.000 0.000 0.245 38 N C -0.915 174.584 175.510 -0.018 0.000 0.974 38 N CA -0.473 52.686 53.050 0.182 0.000 0.941 38 N CB 0.857 39.521 38.487 0.294 0.000 1.122 38 N HN 0.345 nan 8.380 nan 0.000 0.507 39 I N 2.790 123.357 120.570 -0.005 0.000 2.282 39 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 39 I C 0.527 176.592 176.117 -0.086 0.000 1.090 39 I CA -0.153 61.069 61.300 -0.130 0.000 1.231 39 I CB -0.594 37.354 38.000 -0.087 0.000 1.434 39 I HN 0.522 nan 8.210 nan 0.000 0.487 40 S N 4.756 120.297 115.700 -0.264 0.000 3.614 40 S HA -0.204 4.266 4.470 -0.000 0.000 0.360 40 S C 1.361 176.043 174.600 0.137 0.000 1.023 40 S CA 0.986 59.186 58.200 -0.001 0.000 1.114 40 S CB -1.307 61.905 63.200 0.020 0.000 0.907 40 S HN 1.261 nan 8.310 nan 0.000 0.470 41 G N -1.211 107.712 108.800 0.204 0.000 2.213 41 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.236 41 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.236 41 G C -0.140 174.812 174.900 0.088 0.000 0.991 41 G CA 0.044 45.243 45.100 0.164 0.000 0.629 41 G HN 1.014 nan 8.290 nan 0.000 0.517 42 L N 2.395 123.660 121.223 0.070 0.000 2.261 42 L HA 0.701 5.041 4.340 -0.000 0.000 0.289 42 L C 0.613 177.454 176.870 -0.049 0.000 1.059 42 L CA -0.786 54.045 54.840 -0.016 0.000 0.816 42 L CB 0.385 42.451 42.059 0.011 0.000 1.191 42 L HN 0.232 nan 8.230 nan 0.000 0.431 43 R N 4.936 125.364 120.500 -0.120 0.000 2.221 43 R HA 0.460 4.800 4.340 -0.000 0.000 0.327 43 R C -1.143 175.045 176.300 -0.187 0.000 1.033 43 R CA -0.200 55.881 56.100 -0.032 0.000 0.887 43 R CB 0.742 31.056 30.300 0.023 0.000 1.057 43 R HN 0.403 nan 8.270 nan 0.000 0.455 44 F N 0.927 120.932 119.950 0.092 0.000 2.458 44 F HA 0.338 4.865 4.527 0.000 0.000 0.330 44 F C 0.436 176.313 175.800 0.128 0.000 1.082 44 F CA -0.704 57.376 58.000 0.133 0.000 0.995 44 F CB 1.802 40.937 39.000 0.225 0.000 1.170 44 F HN 0.304 nan 8.300 nan 0.000 0.478 45 E N 1.724 122.095 120.200 0.286 0.000 2.216 45 E HA 0.569 4.919 4.350 -0.000 0.000 0.260 45 E C -1.471 175.239 176.600 0.182 0.000 0.880 45 E CA -0.679 55.840 56.400 0.199 0.000 0.765 45 E CB 2.759 32.538 29.700 0.133 0.000 1.174 45 E HN 0.370 nan 8.360 nan 0.000 0.417 46 V N 3.010 123.015 119.914 0.152 0.000 2.925 46 V HA 0.252 4.372 4.120 -0.000 0.000 0.311 46 V C -1.204 174.932 176.094 0.070 0.000 1.104 46 V CA -0.654 61.707 62.300 0.102 0.000 0.954 46 V CB 2.235 34.099 31.823 0.069 0.000 1.022 46 V HN 0.657 nan 8.190 nan 0.000 0.427 47 Q N 3.836 123.665 119.800 0.049 0.000 2.352 47 Q HA 0.284 4.624 4.340 -0.000 0.000 0.260 47 Q C 0.949 176.960 176.000 0.018 0.000 0.976 47 Q CA -0.157 55.668 55.803 0.037 0.000 0.881 47 Q CB 1.372 30.127 28.738 0.028 0.000 1.235 47 Q HN 0.714 nan 8.270 nan 0.000 0.419 48 L N 2.150 123.387 121.223 0.023 0.000 2.042 48 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 48 L C 2.078 178.946 176.870 -0.003 0.000 1.076 48 L CA 1.586 56.431 54.840 0.008 0.000 0.749 48 L CB -0.384 41.688 42.059 0.020 0.000 0.893 48 L HN 0.661 nan 8.230 nan 0.000 0.432 49 K N -0.715 119.685 120.400 0.000 0.000 2.103 49 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 49 K C 2.049 178.642 176.600 -0.012 0.000 1.048 49 K CA 1.781 58.061 56.287 -0.010 0.000 0.930 49 K CB -0.333 32.160 32.500 -0.012 0.000 0.716 49 K HN 0.294 nan 8.250 nan 0.000 0.444 50 T N 1.940 116.494 114.554 0.000 0.000 2.708 50 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 50 T C 1.812 176.561 174.700 0.082 0.000 1.037 50 T CA 1.099 63.213 62.100 0.024 0.000 1.146 50 T CB -0.164 68.719 68.868 0.024 0.000 0.865 50 T HN 0.127 nan 8.240 nan 0.000 0.435 51 L N 0.749 121.972 121.223 -0.000 0.000 2.093 51 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 51 L C 2.984 179.935 176.870 0.134 0.000 1.085 51 L CA 0.968 55.792 54.840 -0.027 0.000 0.755 51 L CB -0.680 41.271 42.059 -0.179 0.000 0.904 51 L HN 0.227 nan 8.230 nan 0.000 0.435 52 A N -0.569 122.278 122.820 0.046 0.000 2.125 52 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 52 A C 2.204 179.764 177.584 -0.040 0.000 1.156 52 A CA 1.061 53.108 52.037 0.018 0.000 0.671 52 A CB -0.353 18.640 19.000 -0.011 0.000 0.794 52 A HN 0.476 nan 8.150 nan 0.000 0.459 53 Q N -1.444 118.286 119.800 -0.116 0.000 2.135 53 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 53 Q C -0.445 175.172 176.000 -0.638 0.000 0.981 53 Q CA 0.940 56.481 55.803 -0.437 0.000 0.856 53 Q CB -0.104 28.216 28.738 -0.696 0.000 0.902 53 Q HN 0.755 nan 8.270 nan 0.000 0.425 54 F N 0.555 120.534 119.950 0.048 0.000 2.366 54 F HA 0.239 4.766 4.527 -0.000 0.000 0.357 54 F C -1.689 174.169 175.800 0.096 0.000 1.107 54 F CA -2.111 55.909 58.000 0.034 0.000 1.208 54 F CB 1.408 40.371 39.000 -0.062 0.000 1.464 54 F HN -0.044 nan 8.300 nan 0.000 0.501 55 P HA -0.095 nan 4.420 nan 0.000 0.233 55 P C 0.470 177.837 177.300 0.112 0.000 1.167 55 P CA 1.108 64.276 63.100 0.113 0.000 0.770 55 P CB 0.307 32.039 31.700 0.053 0.000 0.837 56 E N 0.012 120.288 120.200 0.127 0.000 2.489 56 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 56 E C 0.912 177.563 176.600 0.085 0.000 1.057 56 E CA 0.243 56.697 56.400 0.089 0.000 0.866 56 E CB -0.071 29.672 29.700 0.073 0.000 0.916 56 E HN 0.370 nan 8.360 nan 0.000 0.500 57 T N -2.161 112.475 114.554 0.136 0.000 2.862 57 T HA 0.224 4.574 4.350 -0.000 0.000 0.276 57 T C 1.172 175.938 174.700 0.110 0.000 0.974 57 T CA -0.771 61.403 62.100 0.123 0.000 0.966 57 T CB 1.551 70.548 68.868 0.215 0.000 1.072 57 T HN 0.008 nan 8.240 nan 0.000 0.538 58 L N 0.079 121.345 121.223 0.072 0.000 1.994 58 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 58 L C 2.418 179.347 176.870 0.099 0.000 1.071 58 L CA 1.463 56.331 54.840 0.046 0.000 0.745 58 L CB -0.485 41.523 42.059 -0.086 0.000 0.892 58 L HN 0.693 nan 8.230 nan 0.000 0.431 59 L N -0.671 120.617 121.223 0.108 0.000 2.376 59 L HA -0.039 4.301 4.340 -0.000 0.000 0.219 59 L C 2.317 179.187 176.870 0.001 0.000 1.133 59 L CA 0.704 55.545 54.840 0.002 0.000 0.816 59 L CB -0.689 41.268 42.059 -0.170 0.000 0.933 59 L HN 0.380 nan 8.230 nan 0.000 0.449 60 G N -1.597 107.289 108.800 0.143 0.000 2.777 60 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.211 60 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.211 60 G C 0.143 175.100 174.900 0.095 0.000 1.149 60 G CA -0.043 45.156 45.100 0.165 0.000 0.785 60 G HN 0.171 nan 8.290 nan 0.000 0.536 61 D N -0.212 120.238 120.400 0.083 0.000 2.414 61 D HA 0.346 4.986 4.640 -0.000 0.000 0.232 61 D C -1.605 174.732 176.300 0.062 0.000 1.070 61 D CA -2.402 51.638 54.000 0.067 0.000 0.839 61 D CB 2.179 43.021 40.800 0.071 0.000 1.079 61 D HN -0.128 nan 8.370 nan 0.000 0.521 62 P HA -0.177 nan 4.420 nan 0.000 0.217 62 P C 0.961 178.310 177.300 0.082 0.000 1.151 62 P CA 1.468 64.602 63.100 0.056 0.000 0.849 62 P CB 0.351 32.072 31.700 0.036 0.000 0.787 63 K N -0.387 120.055 120.400 0.069 0.000 2.148 63 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 63 K C 1.965 178.625 176.600 0.099 0.000 1.050 63 K CA 1.231 57.562 56.287 0.072 0.000 0.942 63 K CB -0.156 32.374 32.500 0.051 0.000 0.724 63 K HN 0.212 nan 8.250 nan 0.000 0.446 64 K N 0.658 121.126 120.400 0.114 0.000 2.067 64 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 64 K C 2.138 178.899 176.600 0.269 0.000 1.048 64 K CA 1.048 57.430 56.287 0.157 0.000 0.954 64 K CB -0.034 32.539 32.500 0.122 0.000 0.737 64 K HN 0.151 nan 8.250 nan 0.000 0.444 65 R N 0.842 121.490 120.500 0.247 0.000 2.189 65 R HA 0.041 4.381 4.340 -0.000 0.000 0.223 65 R C 2.087 178.691 176.300 0.507 0.000 1.092 65 R CA 0.895 57.204 56.100 0.349 0.000 0.989 65 R CB -0.277 30.064 30.300 0.068 0.000 0.876 65 R HN 0.062 nan 8.270 nan 0.000 0.457 66 M N 1.392 121.210 119.600 0.364 0.000 2.358 66 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 66 M C 1.585 178.034 176.300 0.249 0.000 1.064 66 M CA 1.527 57.021 55.300 0.324 0.000 1.093 66 M CB -0.233 32.459 32.600 0.154 0.000 1.401 66 M HN 0.250 nan 8.290 nan 0.000 0.440 67 R N -1.414 119.188 120.500 0.170 0.000 2.189 67 R HA -0.142 4.198 4.340 -0.000 0.000 0.223 67 R C 0.729 176.874 176.300 -0.259 0.000 1.092 67 R CA 1.043 57.098 56.100 -0.075 0.000 0.989 67 R CB -0.102 30.069 30.300 -0.215 0.000 0.876 67 R HN 0.434 nan 8.270 nan 0.000 0.457 68 Y N -1.294 119.089 120.300 0.139 0.000 2.555 68 Y HA 0.153 4.703 4.550 -0.000 0.000 0.259 68 Y C 0.078 176.020 175.900 0.071 0.000 1.179 68 Y CA -0.868 57.223 58.100 -0.015 0.000 1.230 68 Y CB 0.224 38.424 38.460 -0.434 0.000 1.146 68 Y HN -0.098 nan 8.280 nan 0.000 0.526 69 F N 2.036 122.015 119.950 0.047 0.000 2.427 69 F HA 0.261 4.788 4.527 0.000 0.000 0.352 69 F C 0.023 175.726 175.800 -0.162 0.000 1.100 69 F CA -1.032 56.823 58.000 -0.242 0.000 1.191 69 F CB 0.592 39.396 39.000 -0.328 0.000 1.128 69 F HN -0.077 nan 8.300 nan 0.000 0.533 70 D N 8.655 128.510 120.400 -0.908 0.000 2.443 70 D HA 0.280 4.920 4.640 -0.000 0.000 0.221 70 D C -1.877 173.793 176.300 -1.051 0.000 1.097 70 D CA -2.606 50.974 54.000 -0.700 0.000 0.865 70 D CB 1.497 42.039 40.800 -0.430 0.000 1.034 70 D HN 0.247 nan 8.370 nan 0.000 0.511 71 P HA -0.080 nan 4.420 nan 0.000 0.223 71 P C 1.587 178.751 177.300 -0.226 0.000 1.151 71 P CA 0.552 63.444 63.100 -0.346 0.000 0.787 71 P CB 0.494 32.192 31.700 -0.004 0.000 0.788 72 L N -1.247 119.839 121.223 -0.228 0.000 2.313 72 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 72 L C 2.552 179.328 176.870 -0.156 0.000 1.119 72 L CA 1.011 55.758 54.840 -0.154 0.000 0.809 72 L CB -0.404 41.573 42.059 -0.137 0.000 0.933 72 L HN -0.109 nan 8.230 nan 0.000 0.449 73 R N -0.475 119.890 120.500 -0.225 0.000 2.476 73 R HA 0.103 4.443 4.340 -0.000 0.000 0.276 73 R C 0.096 176.299 176.300 -0.161 0.000 0.941 73 R CA -0.084 55.918 56.100 -0.164 0.000 1.088 73 R CB 0.356 30.566 30.300 -0.150 0.000 1.216 73 R HN 0.245 nan 8.270 nan 0.000 0.533 74 N N 2.102 120.639 118.700 -0.272 0.000 2.696 74 N HA -0.209 4.531 4.740 -0.000 0.000 0.256 74 N C -1.381 174.093 175.510 -0.060 0.000 1.031 74 N CA 1.009 53.980 53.050 -0.131 0.000 0.730 74 N CB -0.368 38.159 38.487 0.067 0.000 0.894 74 N HN 0.563 nan 8.380 nan 0.000 0.544 75 E N -0.205 119.810 120.200 -0.309 0.000 2.416 75 E HA 0.254 4.604 4.350 -0.000 0.000 0.280 75 E C -1.601 174.878 176.600 -0.202 0.000 1.055 75 E CA -0.937 55.433 56.400 -0.051 0.000 0.825 75 E CB 0.549 30.285 29.700 0.060 0.000 1.312 75 E HN 0.152 nan 8.360 nan 0.000 0.452 76 Y N 0.665 121.090 120.300 0.208 0.000 2.326 76 Y HA 0.487 5.037 4.550 -0.000 0.000 0.337 76 Y C -0.704 175.258 175.900 0.103 0.000 1.023 76 Y CA -0.699 57.513 58.100 0.186 0.000 1.143 76 Y CB 1.177 39.826 38.460 0.315 0.000 1.183 76 Y HN 0.449 nan 8.280 nan 0.000 0.485 77 F N 4.605 124.502 119.950 -0.088 0.000 2.444 77 F HA 0.647 5.174 4.527 -0.000 0.000 0.342 77 F C -1.712 173.911 175.800 -0.294 0.000 1.121 77 F CA -1.463 56.482 58.000 -0.091 0.000 0.997 77 F CB 0.527 39.485 39.000 -0.070 0.000 1.130 77 F HN 0.278 nan 8.300 nan 0.000 0.454 78 F N 4.160 123.703 119.950 -0.679 0.000 2.493 78 F HA 0.233 4.760 4.527 -0.000 0.000 0.329 78 F C 0.148 175.489 175.800 -0.765 0.000 1.126 78 F CA -0.897 56.820 58.000 -0.472 0.000 0.937 78 F CB 1.416 40.219 39.000 -0.329 0.000 1.146 78 F HN 0.340 nan 8.300 nan 0.000 0.442 79 D N 3.558 123.816 120.400 -0.237 0.000 3.085 79 D HA 0.182 4.822 4.640 -0.000 0.000 0.243 79 D C 0.099 176.337 176.300 -0.104 0.000 1.232 79 D CA 0.284 54.219 54.000 -0.109 0.000 0.913 79 D CB -0.046 40.835 40.800 0.135 0.000 1.108 79 D HN 0.447 nan 8.370 nan 0.000 0.468 80 R N -0.199 120.214 120.500 -0.146 0.000 3.018 80 R HA 0.331 4.671 4.340 -0.000 0.000 0.243 80 R C 0.226 176.501 176.300 -0.042 0.000 1.315 80 R CA -1.012 55.009 56.100 -0.131 0.000 1.039 80 R CB 0.652 30.816 30.300 -0.228 0.000 1.315 80 R HN 0.084 nan 8.270 nan 0.000 0.492 81 N N 1.244 119.939 118.700 -0.007 0.000 2.411 81 N HA -0.068 4.672 4.740 -0.000 0.000 0.265 81 N C 0.412 175.990 175.510 0.114 0.000 1.266 81 N CA 0.272 53.356 53.050 0.058 0.000 0.889 81 N CB 0.700 39.235 38.487 0.080 0.000 1.069 81 N HN 0.387 nan 8.380 nan 0.000 0.476 82 R N 3.636 124.207 120.500 0.119 0.000 2.062 82 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 82 R C -0.710 175.727 176.300 0.228 0.000 1.128 82 R CA 1.184 57.394 56.100 0.184 0.000 0.960 82 R CB -0.866 29.526 30.300 0.153 0.000 0.855 82 R HN 0.589 nan 8.270 nan 0.000 0.432 83 P HA -0.024 nan 4.420 nan 0.000 0.222 83 P C 0.656 178.049 177.300 0.156 0.000 1.147 83 P CA 1.303 64.490 63.100 0.144 0.000 0.790 83 P CB 0.136 31.889 31.700 0.088 0.000 0.780 84 S N -1.197 114.630 115.700 0.213 0.000 2.428 84 S HA -0.064 4.406 4.470 -0.000 0.000 0.230 84 S C 1.471 176.224 174.600 0.254 0.000 1.014 84 S CA 0.481 58.868 58.200 0.312 0.000 0.957 84 S CB -0.958 62.479 63.200 0.395 0.000 0.784 84 S HN 0.088 nan 8.310 nan 0.000 0.499 85 F N 2.677 122.640 119.950 0.022 0.000 2.325 85 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 85 F C 1.845 177.495 175.800 -0.251 0.000 1.090 85 F CA 0.809 58.669 58.000 -0.233 0.000 1.392 85 F CB -0.227 38.491 39.000 -0.470 0.000 1.053 85 F HN 0.107 nan 8.300 nan 0.000 0.521 86 D N 0.302 120.694 120.400 -0.014 0.000 2.133 86 D HA -0.228 4.412 4.640 -0.000 0.000 0.195 86 D C 2.310 178.561 176.300 -0.081 0.000 0.997 86 D CA 1.605 55.612 54.000 0.011 0.000 0.840 86 D CB -0.336 40.535 40.800 0.119 0.000 0.947 86 D HN 0.391 nan 8.370 nan 0.000 0.452 87 A N 0.851 123.644 122.820 -0.044 0.000 1.929 87 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 87 A C 2.211 179.818 177.584 0.038 0.000 1.176 87 A CA 0.508 52.574 52.037 0.048 0.000 0.628 87 A CB -0.277 18.741 19.000 0.029 0.000 0.816 87 A HN 0.094 nan 8.150 nan 0.000 0.444 88 I N -0.255 120.210 120.570 -0.176 0.000 2.163 88 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 88 I C 2.465 178.356 176.117 -0.377 0.000 1.085 88 I CA 1.375 62.441 61.300 -0.391 0.000 1.347 88 I CB -1.337 36.159 38.000 -0.840 0.000 1.044 88 I HN 0.391 nan 8.210 nan 0.000 0.408 89 L N 0.397 121.164 121.223 -0.761 0.000 2.046 89 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 89 L C 2.595 179.454 176.870 -0.018 0.000 1.077 89 L CA 1.820 56.393 54.840 -0.446 0.000 0.747 89 L CB -1.228 40.499 42.059 -0.553 0.000 0.896 89 L HN 0.221 nan 8.230 nan 0.000 0.432 90 Y N -1.107 119.137 120.300 -0.093 0.000 2.256 90 Y HA -0.336 4.214 4.550 -0.000 0.000 0.288 90 Y C 2.493 178.412 175.900 0.032 0.000 1.155 90 Y CA 1.937 60.032 58.100 -0.008 0.000 1.203 90 Y CB -0.687 37.766 38.460 -0.012 0.000 0.980 90 Y HN 0.459 nan 8.280 nan 0.000 0.530 91 Y N -0.532 119.688 120.300 -0.134 0.000 2.165 91 Y HA -0.355 4.195 4.550 -0.000 0.000 0.286 91 Y C 1.733 177.461 175.900 -0.288 0.000 1.155 91 Y CA 2.100 60.028 58.100 -0.285 0.000 1.164 91 Y CB -0.981 37.270 38.460 -0.348 0.000 0.978 91 Y HN 0.192 nan 8.280 nan 0.000 0.513 92 Y N 0.385 120.539 120.300 -0.243 0.000 2.184 92 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 92 Y C 2.661 178.468 175.900 -0.155 0.000 1.129 92 Y CA 1.867 59.890 58.100 -0.128 0.000 1.144 92 Y CB -0.816 37.633 38.460 -0.018 0.000 0.995 92 Y HN 0.152 nan 8.280 nan 0.000 0.513 93 Q N -0.304 119.487 119.800 -0.016 0.000 2.135 93 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 93 Q C 2.231 178.105 176.000 -0.209 0.000 0.981 93 Q CA 1.950 57.707 55.803 -0.076 0.000 0.856 93 Q CB -0.327 28.402 28.738 -0.015 0.000 0.902 93 Q HN 0.520 nan 8.270 nan 0.000 0.425 94 S N -1.183 114.241 115.700 -0.461 0.000 2.562 94 S HA 0.172 4.642 4.470 -0.000 0.000 0.221 94 S C 1.332 175.767 174.600 -0.276 0.000 0.975 94 S CA 0.303 58.217 58.200 -0.478 0.000 0.918 94 S CB 0.437 63.094 63.200 -0.906 0.000 0.772 94 S HN 0.512 nan 8.310 nan 0.000 0.531 95 G N 0.294 108.959 108.800 -0.226 0.000 2.160 95 G HA2 0.156 4.116 3.960 -0.000 0.000 0.244 95 G HA3 0.156 4.116 3.960 -0.000 0.000 0.244 95 G C 0.815 175.657 174.900 -0.096 0.000 1.022 95 G CA 0.084 45.104 45.100 -0.133 0.000 0.741 95 G HN 1.845 nan 8.290 nan 0.000 0.508 96 G N -1.428 107.163 108.800 -0.350 0.000 2.198 96 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.156 96 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.156 96 G C 0.138 174.952 174.900 -0.143 0.000 1.012 96 G CA 0.643 45.487 45.100 -0.427 0.000 0.692 96 G HN 1.114 nan 8.290 nan 0.000 0.492 97 R N 0.478 120.895 120.500 -0.139 0.000 2.216 97 R HA 0.624 4.964 4.340 -0.000 0.000 0.332 97 R C -0.694 175.716 176.300 0.184 0.000 1.056 97 R CA -0.638 55.482 56.100 0.033 0.000 0.901 97 R CB 0.369 30.678 30.300 0.016 0.000 1.039 97 R HN 0.180 nan 8.270 nan 0.000 0.456 98 L N 5.377 126.719 121.223 0.198 0.000 2.276 98 L HA 0.496 4.836 4.340 -0.000 0.000 0.286 98 L C -1.106 175.848 176.870 0.139 0.000 1.024 98 L CA -0.211 54.726 54.840 0.162 0.000 0.826 98 L CB 0.962 43.012 42.059 -0.015 0.000 1.211 98 L HN 0.575 nan 8.230 nan 0.000 0.422 99 R N 4.166 124.752 120.500 0.144 0.000 2.628 99 R HA 0.440 4.780 4.340 -0.000 0.000 0.288 99 R C -0.851 175.344 176.300 -0.175 0.000 0.980 99 R CA -0.815 55.300 56.100 0.026 0.000 0.891 99 R CB 1.985 32.292 30.300 0.011 0.000 1.188 99 R HN 0.638 nan 8.270 nan 0.000 0.450 100 R N 3.116 123.434 120.500 -0.304 0.000 2.298 100 R HA 0.298 4.638 4.340 -0.000 0.000 0.310 100 R C -1.994 173.996 176.300 -0.516 0.000 1.068 100 R CA -1.348 54.285 56.100 -0.779 0.000 0.957 100 R CB 0.511 30.529 30.300 -0.469 0.000 1.003 100 R HN 0.250 nan 8.270 nan 0.000 0.454 101 P HA -0.046 nan 4.420 nan 0.000 0.268 101 P C 0.678 177.847 177.300 -0.219 0.000 1.204 101 P CA -0.269 62.651 63.100 -0.301 0.000 0.768 101 P CB 0.840 32.394 31.700 -0.243 0.000 0.842 102 V N 2.152 121.981 119.914 -0.141 0.000 2.324 102 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 102 V C 1.597 177.647 176.094 -0.074 0.000 1.060 102 V CA 1.957 64.200 62.300 -0.096 0.000 1.042 102 V CB -0.886 30.896 31.823 -0.069 0.000 0.650 102 V HN 0.592 nan 8.190 nan 0.000 0.450 103 N N -0.235 118.425 118.700 -0.066 0.000 2.461 103 N HA 0.031 4.771 4.740 -0.000 0.000 0.188 103 N C 0.024 175.518 175.510 -0.027 0.000 1.134 103 N CA 0.301 53.329 53.050 -0.037 0.000 0.878 103 N CB 0.422 38.895 38.487 -0.023 0.000 0.972 103 N HN 0.362 nan 8.380 nan 0.000 0.456 104 V N 2.584 122.468 119.914 -0.051 0.000 2.378 104 V HA 0.314 4.434 4.120 -0.000 0.000 0.288 104 V C -2.187 173.906 176.094 -0.002 0.000 1.016 104 V CA -1.962 60.332 62.300 -0.009 0.000 0.840 104 V CB 1.973 33.801 31.823 0.009 0.000 0.994 104 V HN -0.117 nan 8.190 nan 0.000 0.431 105 P HA 0.045 nan 4.420 nan 0.000 0.267 105 P C 0.782 178.127 177.300 0.075 0.000 1.200 105 P CA -0.242 62.879 63.100 0.035 0.000 0.772 105 P CB 0.721 32.443 31.700 0.036 0.000 0.855 106 L N 3.132 124.392 121.223 0.062 0.000 2.042 106 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 106 L C 1.722 178.656 176.870 0.106 0.000 1.076 106 L CA 2.208 57.107 54.840 0.098 0.000 0.749 106 L CB -1.193 40.901 42.059 0.059 0.000 0.893 106 L HN 0.443 nan 8.230 nan 0.000 0.432 107 D N -0.951 119.490 120.400 0.068 0.000 2.144 107 D HA -0.229 4.411 4.640 -0.000 0.000 0.200 107 D C 2.194 178.529 176.300 0.058 0.000 0.978 107 D CA 1.720 55.750 54.000 0.051 0.000 0.833 107 D CB -0.648 40.171 40.800 0.032 0.000 0.961 107 D HN 0.500 nan 8.370 nan 0.000 0.470 108 I N -0.535 120.083 120.570 0.079 0.000 2.252 108 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 108 I C 2.316 178.510 176.117 0.127 0.000 1.102 108 I CA 0.725 62.076 61.300 0.085 0.000 1.385 108 I CB -0.281 37.772 38.000 0.088 0.000 1.064 108 I HN -0.141 nan 8.210 nan 0.000 0.414 109 F N 1.522 121.478 119.950 0.010 0.000 2.186 109 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 109 F C 2.651 178.456 175.800 0.010 0.000 1.090 109 F CA 1.418 59.425 58.000 0.013 0.000 1.307 109 F CB -0.331 38.669 39.000 -0.000 0.000 1.019 109 F HN -0.075 nan 8.300 nan 0.000 0.489 110 S N -0.249 115.450 115.700 -0.001 0.000 2.399 110 S HA -0.228 4.242 4.470 -0.000 0.000 0.231 110 S C 1.837 176.370 174.600 -0.112 0.000 1.022 110 S CA 1.383 59.529 58.200 -0.091 0.000 0.983 110 S CB -0.362 62.833 63.200 -0.009 0.000 0.803 110 S HN 0.448 nan 8.310 nan 0.000 0.480 111 E N 1.471 121.634 120.200 -0.062 0.000 2.106 111 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 111 E C 1.926 178.489 176.600 -0.062 0.000 0.984 111 E CA 1.053 57.425 56.400 -0.046 0.000 0.806 111 E CB -0.085 29.603 29.700 -0.020 0.000 0.750 111 E HN 0.296 nan 8.360 nan 0.000 0.458 112 E N 0.245 120.386 120.200 -0.099 0.000 2.072 112 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 112 E C 2.311 178.886 176.600 -0.042 0.000 0.985 112 E CA 0.904 57.275 56.400 -0.050 0.000 0.801 112 E CB -0.302 29.404 29.700 0.011 0.000 0.750 112 E HN 0.424 nan 8.360 nan 0.000 0.452 113 I N 0.927 121.321 120.570 -0.293 0.000 2.208 113 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 113 I C 2.638 178.664 176.117 -0.152 0.000 1.097 113 I CA 1.205 62.331 61.300 -0.289 0.000 1.363 113 I CB -0.192 37.557 38.000 -0.418 0.000 1.051 113 I HN 0.018 nan 8.210 nan 0.000 0.413 114 R N -0.124 120.303 120.500 -0.121 0.000 2.081 114 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 114 R C 2.376 178.626 176.300 -0.083 0.000 1.131 114 R CA 1.737 57.785 56.100 -0.086 0.000 0.960 114 R CB -0.561 29.707 30.300 -0.054 0.000 0.856 114 R HN 0.281 nan 8.270 nan 0.000 0.436 115 F N 0.476 120.299 119.950 -0.212 0.000 2.134 115 F HA -0.222 4.305 4.527 0.000 0.000 0.299 115 F C 1.403 176.981 175.800 -0.369 0.000 1.097 115 F CA 1.469 59.282 58.000 -0.311 0.000 1.264 115 F CB -0.256 38.469 39.000 -0.459 0.000 1.001 115 F HN -0.027 nan 8.300 nan 0.000 0.479 116 Y N 0.792 120.971 120.300 -0.201 0.000 2.529 116 Y HA 0.067 4.617 4.550 -0.000 0.000 0.290 116 Y C 0.518 176.283 175.900 -0.226 0.000 1.177 116 Y CA 0.533 58.474 58.100 -0.264 0.000 1.305 116 Y CB -0.653 37.738 38.460 -0.114 0.000 1.047 116 Y HN 0.143 nan 8.280 nan 0.000 0.522 117 E N -0.196 119.926 120.200 -0.130 0.000 2.320 117 E HA -0.257 4.093 4.350 -0.000 0.000 0.234 117 E C 0.501 177.039 176.600 -0.105 0.000 1.183 117 E CA 0.212 56.544 56.400 -0.113 0.000 0.713 117 E CB -1.659 27.979 29.700 -0.105 0.000 1.226 117 E HN 0.577 nan 8.360 nan 0.000 0.382 118 L N -0.653 120.463 121.223 -0.178 0.000 2.307 118 L HA 0.085 4.425 4.340 -0.000 0.000 0.211 118 L C 1.864 178.572 176.870 -0.271 0.000 1.099 118 L CA 0.661 55.311 54.840 -0.317 0.000 0.816 118 L CB -0.446 41.255 42.059 -0.596 0.000 0.952 118 L HN 0.334 nan 8.230 nan 0.000 0.455 119 G N 0.000 108.680 108.800 -0.200 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 45.013 45.100 -0.145 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925