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 2bsi_1_B DATA FIRST_RESID 1 DATA SEQUENCE GQTTFTELXQ QLFLKLGLNH QVNENDVYTF EVDGHIQVLI ACYHQQWVQL DATA SEQUENCE FSELGADLPT NDNLFGEHWP AHVQGRLDGK SILWSQQSLV GLDIDEXQAW DATA SEQUENCE LERFIDDIEQ RKE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.992 3.960 0.053 0.000 0.244 1 G C 0.000 174.965 174.900 0.109 0.000 0.946 1 G CA 0.000 45.135 45.100 0.058 0.000 0.502 2 Q N 1.285 121.152 119.800 0.111 0.000 2.170 2 Q HA 0.011 4.383 4.340 0.053 0.000 0.203 2 Q C 2.495 178.618 176.000 0.204 0.000 0.976 2 Q CA 2.536 58.450 55.803 0.184 0.000 0.858 2 Q CB -0.418 28.402 28.738 0.137 0.000 0.907 2 Q HN 0.520 nan 8.270 nan 0.000 0.433 3 T N -1.287 113.342 114.554 0.125 0.000 2.821 3 T HA -0.088 4.294 4.350 0.053 0.000 0.267 3 T C 1.712 176.459 174.700 0.078 0.000 1.046 3 T CA 1.522 63.677 62.100 0.093 0.000 1.139 3 T CB -0.483 68.421 68.868 0.060 0.000 0.871 3 T HN 0.295 nan 8.240 nan 0.000 0.454 4 T N 2.032 116.639 114.554 0.088 0.000 2.737 4 T HA -0.019 4.363 4.350 0.053 0.000 0.265 4 T C 1.524 176.274 174.700 0.084 0.000 1.038 4 T CA 0.894 63.034 62.100 0.067 0.000 1.144 4 T CB -0.541 68.366 68.868 0.065 0.000 0.866 4 T HN 0.331 nan 8.240 nan 0.000 0.434 5 F N 2.311 122.262 119.950 0.002 0.000 2.095 5 F HA -0.166 4.392 4.527 0.051 0.000 0.298 5 F C 2.451 178.229 175.800 -0.037 0.000 1.104 5 F CA 1.458 59.454 58.000 -0.008 0.000 1.232 5 F CB -1.038 37.980 39.000 0.030 0.000 0.987 5 F HN 0.057 nan 8.300 nan 0.000 0.475 6 T N 0.120 114.618 114.554 -0.092 0.000 2.788 6 T HA -0.197 4.185 4.350 0.053 0.000 0.268 6 T C 1.746 176.345 174.700 -0.168 0.000 1.044 6 T CA 1.845 63.868 62.100 -0.128 0.000 1.139 6 T CB -0.319 68.610 68.868 0.102 0.000 0.867 6 T HN 0.401 nan 8.240 nan 0.000 0.454 7 E N 0.212 120.349 120.200 -0.105 0.000 2.072 7 E HA 0.019 4.401 4.350 0.053 0.000 0.191 7 E C 0.972 177.472 176.600 -0.167 0.000 0.985 7 E CA 0.023 56.366 56.400 -0.094 0.000 0.801 7 E CB -0.145 29.530 29.700 -0.043 0.000 0.750 7 E HN 0.226 nan 8.360 nan 0.000 0.452 11 Q N 1.046 120.744 119.800 -0.170 0.000 2.096 11 Q HA -0.161 4.210 4.340 0.053 0.000 0.204 11 Q C 2.027 177.878 176.000 -0.248 0.000 0.982 11 Q CA 1.652 57.355 55.803 -0.166 0.000 0.850 11 Q CB -0.024 28.622 28.738 -0.154 0.000 0.901 11 Q HN 0.185 nan 8.270 nan 0.000 0.422 12 L N -0.028 120.953 121.223 -0.404 0.000 2.012 12 L HA -0.182 4.190 4.340 0.053 0.000 0.210 12 L C 1.912 178.366 176.870 -0.693 0.000 1.073 12 L CA 1.773 56.257 54.840 -0.593 0.000 0.748 12 L CB -0.525 41.018 42.059 -0.860 0.000 0.891 12 L HN 0.090 nan 8.230 nan 0.000 0.431 13 F N -0.830 118.907 119.950 -0.354 0.000 2.134 13 F HA -0.175 4.383 4.527 0.051 0.000 0.299 13 F C 2.319 177.993 175.800 -0.210 0.000 1.097 13 F CA 1.257 59.034 58.000 -0.373 0.000 1.264 13 F CB -0.925 37.653 39.000 -0.703 0.000 1.001 13 F HN 0.011 nan 8.300 nan 0.000 0.479 14 L N -0.227 120.973 121.223 -0.039 0.000 2.012 14 L HA -0.265 4.107 4.340 0.053 0.000 0.210 14 L C 2.516 179.356 176.870 -0.051 0.000 1.073 14 L CA 1.590 56.416 54.840 -0.023 0.000 0.748 14 L CB -0.527 41.516 42.059 -0.027 0.000 0.891 14 L HN 0.069 nan 8.230 nan 0.000 0.431 15 K N -0.072 120.265 120.400 -0.105 0.000 2.057 15 K HA -0.125 4.227 4.320 0.053 0.000 0.206 15 K C 1.984 178.533 176.600 -0.084 0.000 1.050 15 K CA 1.162 57.393 56.287 -0.093 0.000 0.935 15 K CB -0.032 32.395 32.500 -0.121 0.000 0.715 15 K HN 0.218 nan 8.250 nan 0.000 0.439 16 L N -0.393 120.756 121.223 -0.123 0.000 2.395 16 L HA 0.063 4.434 4.340 0.053 0.000 0.218 16 L C 0.898 177.757 176.870 -0.019 0.000 1.130 16 L CA 0.455 55.242 54.840 -0.089 0.000 0.826 16 L CB -0.223 41.738 42.059 -0.163 0.000 0.941 16 L HN 0.453 nan 8.230 nan 0.000 0.451 17 G N 1.781 110.584 108.800 0.006 0.000 2.314 17 G HA2 -0.278 3.714 3.960 0.053 0.000 0.292 17 G HA3 -0.278 3.714 3.960 0.053 0.000 0.292 17 G C -0.450 174.494 174.900 0.073 0.000 1.059 17 G CA 0.493 45.617 45.100 0.041 0.000 0.982 17 G HN 0.258 nan 8.290 nan 0.000 0.505 18 L N -0.643 120.650 121.223 0.118 0.000 2.406 18 L HA 0.690 5.062 4.340 0.053 0.000 0.272 18 L C -0.247 176.737 176.870 0.189 0.000 0.980 18 L CA -1.369 53.560 54.840 0.148 0.000 0.831 18 L CB 1.220 43.362 42.059 0.138 0.000 1.253 18 L HN 0.058 nan 8.230 nan 0.000 0.406 19 N N 4.271 123.057 118.700 0.143 0.000 2.357 19 N HA 0.114 4.885 4.740 0.053 0.000 0.257 19 N C -0.582 174.984 175.510 0.094 0.000 1.250 19 N CA 0.445 53.561 53.050 0.110 0.000 0.862 19 N CB 0.024 38.540 38.487 0.049 0.000 1.066 19 N HN 0.762 nan 8.380 nan 0.000 0.468 20 H N -0.924 118.004 119.070 -0.237 0.000 2.907 20 H HA 0.479 5.065 4.556 0.052 0.000 0.361 20 H C -0.671 174.525 175.328 -0.221 0.000 1.194 20 H CA -0.872 54.960 56.048 -0.361 0.000 1.152 20 H CB 1.210 30.307 29.762 -1.108 0.000 1.867 20 H HN 0.426 nan 8.280 nan 0.000 0.561 21 Q N 0.712 120.375 119.800 -0.228 0.000 2.416 21 Q HA 0.665 5.037 4.340 0.053 0.000 0.279 21 Q C -1.027 174.817 176.000 -0.260 0.000 1.101 21 Q CA -1.320 54.317 55.803 -0.277 0.000 0.830 21 Q CB 2.672 31.311 28.738 -0.165 0.000 1.402 21 Q HN 0.423 nan 8.270 nan 0.000 0.445 22 V N 1.640 121.357 119.914 -0.327 0.000 2.709 22 V HA 0.376 4.528 4.120 0.053 0.000 0.308 22 V C -0.374 175.558 176.094 -0.270 0.000 1.062 22 V CA -0.968 61.052 62.300 -0.467 0.000 0.901 22 V CB 1.516 32.948 31.823 -0.653 0.000 1.003 22 V HN 0.966 nan 8.190 nan 0.000 0.425 23 N N 2.567 121.141 118.700 -0.210 0.000 2.566 23 N HA 0.269 5.041 4.740 0.053 0.000 0.299 23 N C 0.606 176.045 175.510 -0.118 0.000 1.277 23 N CA -0.613 52.357 53.050 -0.133 0.000 0.965 23 N CB 0.464 38.894 38.487 -0.096 0.000 1.142 23 N HN 0.570 nan 8.380 nan 0.000 0.596 24 E N -1.117 119.032 120.200 -0.084 0.000 2.338 24 E HA -0.067 4.315 4.350 0.053 0.000 0.197 24 E C 0.141 176.705 176.600 -0.060 0.000 1.007 24 E CA 1.021 57.382 56.400 -0.065 0.000 0.849 24 E CB -0.645 29.024 29.700 -0.052 0.000 0.774 24 E HN 0.630 nan 8.360 nan 0.000 0.506 25 N N 0.871 119.528 118.700 -0.071 0.000 2.313 25 N HA 0.010 4.782 4.740 0.053 0.000 0.207 25 N C -0.731 174.748 175.510 -0.053 0.000 1.141 25 N CA 0.035 53.041 53.050 -0.074 0.000 0.830 25 N CB 0.362 38.791 38.487 -0.098 0.000 1.008 25 N HN -0.065 nan 8.380 nan 0.000 0.481 26 D N -0.171 120.209 120.400 -0.034 0.000 2.751 26 D HA -0.148 4.524 4.640 0.053 0.000 0.233 26 D C -0.900 175.489 176.300 0.148 0.000 1.149 26 D CA 0.579 54.609 54.000 0.050 0.000 0.682 26 D CB -1.231 39.710 40.800 0.235 0.000 1.068 26 D HN 0.022 nan 8.370 nan 0.000 0.429 27 V N 1.038 120.961 119.914 0.015 0.000 2.407 27 V HA 0.246 4.397 4.120 0.053 0.000 0.278 27 V C 0.281 176.420 176.094 0.074 0.000 1.037 27 V CA -0.589 61.785 62.300 0.124 0.000 0.900 27 V CB 0.917 32.753 31.823 0.022 0.000 0.983 27 V HN 0.003 nan 8.190 nan 0.000 0.459 28 Y N 2.494 122.938 120.300 0.241 0.000 2.320 28 Y HA 0.499 5.080 4.550 0.051 0.000 0.334 28 Y C 0.874 176.926 175.900 0.253 0.000 1.055 28 Y CA -0.177 58.073 58.100 0.249 0.000 1.143 28 Y CB 1.632 40.320 38.460 0.379 0.000 1.193 28 Y HN 0.547 nan 8.280 nan 0.000 0.477 29 T N 5.583 120.291 114.554 0.257 0.000 2.888 29 T HA 0.714 5.096 4.350 0.053 0.000 0.284 29 T C -1.129 173.749 174.700 0.298 0.000 1.017 29 T CA -0.522 61.691 62.100 0.188 0.000 1.022 29 T CB 0.626 69.528 68.868 0.058 0.000 1.013 29 T HN 0.447 nan 8.240 nan 0.000 0.465 30 F N -0.519 119.489 119.950 0.096 0.000 2.741 30 F HA 0.783 5.349 4.527 0.065 0.000 0.313 30 F C -0.953 174.890 175.800 0.072 0.000 1.153 30 F CA -1.373 56.669 58.000 0.071 0.000 0.931 30 F CB 1.363 40.444 39.000 0.136 0.000 1.335 30 F HN 0.435 nan 8.300 nan 0.000 0.460 31 E N 0.916 121.236 120.200 0.201 0.000 2.199 31 E HA 0.679 5.061 4.350 0.053 0.000 0.269 31 E C -1.746 174.973 176.600 0.197 0.000 0.899 31 E CA -1.083 55.357 56.400 0.067 0.000 0.772 31 E CB 2.346 32.075 29.700 0.048 0.000 1.155 31 E HN 0.620 nan 8.360 nan 0.000 0.408 32 V N 4.471 124.430 119.914 0.074 0.000 2.394 32 V HA 0.122 4.274 4.120 0.053 0.000 0.282 32 V C -0.101 175.989 176.094 -0.006 0.000 1.031 32 V CA -0.453 61.904 62.300 0.094 0.000 0.881 32 V CB 1.452 33.325 31.823 0.083 0.000 0.982 32 V HN 0.915 nan 8.190 nan 0.000 0.451 33 D N 4.024 124.478 120.400 0.090 0.000 2.882 33 D HA -0.216 4.456 4.640 0.053 0.000 0.229 33 D C 1.434 177.851 176.300 0.195 0.000 1.167 33 D CA 1.498 55.588 54.000 0.151 0.000 0.759 33 D CB -0.953 39.985 40.800 0.230 0.000 1.088 33 D HN 1.382 nan 8.370 nan 0.000 0.425 34 G N -0.448 108.423 108.800 0.119 0.000 2.212 34 G HA2 -0.393 3.598 3.960 0.053 0.000 0.267 34 G HA3 -0.393 3.598 3.960 0.053 0.000 0.267 34 G C 0.600 175.594 174.900 0.157 0.000 1.002 34 G CA 2.116 47.282 45.100 0.112 0.000 0.729 34 G HN 0.824 nan 8.290 nan 0.000 0.517 35 H N -2.512 116.569 119.070 0.017 0.000 2.545 35 H HA 0.502 5.088 4.556 0.050 0.000 0.251 35 H C 1.244 176.563 175.328 -0.015 0.000 0.934 35 H CA -0.385 55.664 56.048 0.000 0.000 1.116 35 H CB 0.315 30.075 29.762 -0.003 0.000 1.439 35 H HN 0.338 nan 8.280 nan 0.000 0.445 36 I N 2.859 123.117 120.570 -0.520 0.000 2.396 36 I HA 0.034 4.236 4.170 0.053 0.000 0.289 36 I C -0.272 175.709 176.117 -0.227 0.000 1.056 36 I CA 0.038 61.127 61.300 -0.352 0.000 1.365 36 I CB 1.235 38.986 38.000 -0.415 0.000 1.407 36 I HN 0.421 nan 8.210 nan 0.000 0.509 37 Q N 6.416 126.103 119.800 -0.189 0.000 2.372 37 Q HA 0.460 4.832 4.340 0.053 0.000 0.259 37 Q C -1.491 174.350 176.000 -0.264 0.000 0.993 37 Q CA -0.594 55.082 55.803 -0.212 0.000 0.854 37 Q CB 1.466 30.146 28.738 -0.096 0.000 1.231 37 Q HN 0.512 nan 8.270 nan 0.000 0.462 38 V N 5.066 124.638 119.914 -0.570 0.000 2.427 38 V HA 0.380 4.532 4.120 0.053 0.000 0.286 38 V C -0.532 175.391 176.094 -0.285 0.000 1.034 38 V CA -0.782 61.251 62.300 -0.446 0.000 0.893 38 V CB 1.417 32.911 31.823 -0.548 0.000 0.982 38 V HN 0.690 nan 8.190 nan 0.000 0.452 39 L N 6.034 127.318 121.223 0.102 0.000 2.307 39 L HA 0.601 4.973 4.340 0.053 0.000 0.284 39 L C -0.306 176.724 176.870 0.267 0.000 1.023 39 L CA 0.086 55.060 54.840 0.225 0.000 0.810 39 L CB 1.482 43.703 42.059 0.270 0.000 1.231 39 L HN 0.462 nan 8.230 nan 0.000 0.423 40 I N 2.877 123.660 120.570 0.355 0.000 2.436 40 I HA 0.796 4.998 4.170 0.053 0.000 0.289 40 I C -0.155 176.239 176.117 0.462 0.000 1.010 40 I CA -0.491 61.034 61.300 0.375 0.000 1.098 40 I CB 1.760 39.996 38.000 0.393 0.000 1.266 40 I HN 0.672 nan 8.210 nan 0.000 0.434 41 A N 4.615 127.621 122.820 0.310 0.000 2.532 41 A HA 0.762 5.114 4.320 0.053 0.000 0.290 41 A C -1.451 175.982 177.584 -0.251 0.000 1.143 41 A CA -0.552 51.538 52.037 0.089 0.000 0.728 41 A CB 1.974 20.947 19.000 -0.046 0.000 1.317 41 A HN 0.774 nan 8.150 nan 0.000 0.414 42 C N 0.756 119.622 119.300 -0.723 0.000 2.319 42 C HA 0.790 5.282 4.460 0.053 0.000 0.323 42 C C -1.513 173.247 174.990 -0.383 0.000 1.277 42 C CA -0.671 57.935 59.018 -0.687 0.000 1.517 42 C CB -0.987 25.959 27.740 -1.325 0.000 2.206 42 C HN 0.602 nan 8.230 nan 0.000 0.486 43 Y N 5.466 125.663 120.300 -0.172 0.000 2.342 43 Y HA 0.428 5.007 4.550 0.050 0.000 0.334 43 Y C 1.259 177.114 175.900 -0.075 0.000 1.067 43 Y CA 0.100 58.044 58.100 -0.259 0.000 1.128 43 Y CB 0.543 38.835 38.460 -0.280 0.000 1.200 43 Y HN 0.835 nan 8.280 nan 0.000 0.464 44 H N 1.987 121.164 119.070 0.178 0.000 2.958 44 H HA -0.221 4.367 4.556 0.053 0.000 0.274 44 H C 0.233 175.622 175.328 0.101 0.000 1.184 44 H CA 0.843 56.987 56.048 0.160 0.000 1.143 44 H CB -1.246 28.668 29.762 0.253 0.000 1.297 44 H HN 0.895 nan 8.280 nan 0.000 0.356 45 Q N -1.882 117.973 119.800 0.090 0.000 2.468 45 Q HA -0.282 4.089 4.340 0.053 0.000 0.256 45 Q C 0.910 176.925 176.000 0.025 0.000 0.984 45 Q CA 1.960 57.788 55.803 0.042 0.000 1.110 45 Q CB -1.450 27.320 28.738 0.053 0.000 1.527 45 Q HN 0.824 nan 8.270 nan 0.000 0.535 46 Q N -2.206 117.616 119.800 0.035 0.000 2.330 46 Q HA 0.139 4.511 4.340 0.053 0.000 0.254 46 Q C -0.405 175.383 176.000 -0.352 0.000 0.777 46 Q CA 0.139 55.837 55.803 -0.175 0.000 0.972 46 Q CB 0.708 29.312 28.738 -0.224 0.000 1.236 46 Q HN 0.316 nan 8.270 nan 0.000 0.508 47 W N 1.470 122.819 121.300 0.082 0.000 2.471 47 W HA 0.535 5.228 4.660 0.055 0.000 0.318 47 W C -0.744 175.836 176.519 0.102 0.000 1.034 47 W CA -0.695 56.709 57.345 0.100 0.000 1.224 47 W CB 1.370 30.896 29.460 0.111 0.000 1.335 47 W HN -0.263 nan 8.180 nan 0.000 0.452 48 V N 3.600 123.724 119.914 0.350 0.000 2.498 48 V HA 0.237 4.389 4.120 0.053 0.000 0.279 48 V C -0.148 176.250 176.094 0.506 0.000 1.048 48 V CA -0.538 61.991 62.300 0.381 0.000 0.967 48 V CB 1.186 33.319 31.823 0.517 0.000 0.988 48 V HN 0.434 nan 8.190 nan 0.000 0.473 49 Q N 4.225 124.244 119.800 0.366 0.000 2.327 49 Q HA 0.579 4.950 4.340 0.053 0.000 0.270 49 Q C -1.536 174.570 176.000 0.177 0.000 1.022 49 Q CA -0.380 55.602 55.803 0.298 0.000 0.773 49 Q CB 1.594 30.474 28.738 0.236 0.000 1.251 49 Q HN 0.600 nan 8.270 nan 0.000 0.457 50 L N 4.568 125.798 121.223 0.011 0.000 2.325 50 L HA 0.681 5.053 4.340 0.053 0.000 0.279 50 L C -0.970 175.896 176.870 -0.006 0.000 1.054 50 L CA -0.234 54.414 54.840 -0.319 0.000 0.804 50 L CB 1.116 42.463 42.059 -1.186 0.000 1.200 50 L HN 0.723 nan 8.230 nan 0.000 0.436 51 F N 2.291 122.246 119.950 0.009 0.000 2.608 51 F HA 0.695 5.233 4.527 0.019 0.000 0.309 51 F C -0.831 175.132 175.800 0.271 0.000 1.103 51 F CA -0.289 57.855 58.000 0.241 0.000 0.954 51 F CB 2.003 41.099 39.000 0.161 0.000 1.267 51 F HN 0.358 nan 8.300 nan 0.000 0.444 52 S N 3.721 119.095 115.700 -0.543 0.000 2.543 52 S HA 0.352 4.854 4.470 0.053 0.000 0.271 52 S C -1.597 172.564 174.600 -0.732 0.000 1.148 52 S CA -0.679 57.229 58.200 -0.485 0.000 0.914 52 S CB 1.270 64.338 63.200 -0.220 0.000 1.096 52 S HN 0.781 nan 8.310 nan 0.000 0.471 53 E N 3.098 123.004 120.200 -0.490 0.000 2.344 53 E HA 0.194 4.576 4.350 0.053 0.000 0.270 53 E C 0.523 177.015 176.600 -0.179 0.000 1.021 53 E CA -0.094 56.158 56.400 -0.248 0.000 0.887 53 E CB 0.697 30.362 29.700 -0.057 0.000 0.997 53 E HN 0.564 nan 8.360 nan 0.000 0.429 54 L N 2.386 123.523 121.223 -0.145 0.000 2.492 54 L HA 0.093 4.465 4.340 0.053 0.000 0.223 54 L C 1.442 178.270 176.870 -0.069 0.000 1.132 54 L CA 0.577 55.344 54.840 -0.121 0.000 0.850 54 L CB -0.060 41.928 42.059 -0.117 0.000 0.966 54 L HN 0.966 nan 8.230 nan 0.000 0.454 55 G N -0.226 108.546 108.800 -0.047 0.000 2.176 55 G HA2 -0.189 3.803 3.960 0.053 0.000 0.253 55 G HA3 -0.189 3.803 3.960 0.053 0.000 0.253 55 G C 0.163 175.055 174.900 -0.013 0.000 0.979 55 G CA 0.161 45.248 45.100 -0.022 0.000 0.641 55 G HN 0.621 nan 8.290 nan 0.000 0.530 56 A N -0.978 121.832 122.820 -0.017 0.000 2.529 56 A HA 0.695 5.047 4.320 0.053 0.000 0.296 56 A C -1.668 175.910 177.584 -0.010 0.000 1.205 56 A CA -0.100 51.930 52.037 -0.010 0.000 0.671 56 A CB 0.659 19.651 19.000 -0.012 0.000 1.301 56 A HN 0.171 nan 8.150 nan 0.000 0.450 57 D N 1.452 121.849 120.400 -0.006 0.000 2.467 57 D HA 0.503 5.175 4.640 0.053 0.000 0.220 57 D C -0.702 175.593 176.300 -0.009 0.000 1.103 57 D CA 0.116 54.114 54.000 -0.004 0.000 0.886 57 D CB 0.656 41.457 40.800 0.002 0.000 1.025 57 D HN 0.221 nan 8.370 nan 0.000 0.514 58 L N 3.140 124.355 121.223 -0.014 0.000 2.421 58 L HA 0.365 4.737 4.340 0.053 0.000 0.263 58 L C -1.772 175.088 176.870 -0.016 0.000 1.122 58 L CA -1.666 53.163 54.840 -0.020 0.000 0.804 58 L CB -0.099 41.941 42.059 -0.031 0.000 1.150 58 L HN 0.158 nan 8.230 nan 0.000 0.457 59 P HA 0.084 nan 4.420 nan 0.000 0.271 59 P C -0.475 176.814 177.300 -0.017 0.000 1.216 59 P CA -0.403 62.688 63.100 -0.015 0.000 0.776 59 P CB 0.093 31.784 31.700 -0.016 0.000 0.881 60 T N 2.765 117.312 114.554 -0.013 0.000 2.923 60 T HA -0.064 4.318 4.350 0.053 0.000 0.320 60 T C 0.517 175.205 174.700 -0.020 0.000 1.074 60 T CA 0.471 62.563 62.100 -0.012 0.000 1.131 60 T CB -0.262 68.602 68.868 -0.007 0.000 1.058 60 T HN 0.501 nan 8.240 nan 0.000 0.535 61 N N 0.984 119.669 118.700 -0.024 0.000 2.352 61 N HA 0.113 4.885 4.740 0.053 0.000 0.291 61 N C -0.153 175.338 175.510 -0.032 0.000 1.040 61 N CA -0.583 52.447 53.050 -0.034 0.000 0.864 61 N CB 1.730 40.190 38.487 -0.045 0.000 1.440 61 N HN 0.375 nan 8.380 nan 0.000 0.483 62 D N 1.488 121.867 120.400 -0.035 0.000 2.322 62 D HA -0.144 4.528 4.640 0.053 0.000 0.210 62 D C -0.014 176.266 176.300 -0.034 0.000 0.983 62 D CA 0.912 54.892 54.000 -0.033 0.000 0.902 62 D CB -0.128 40.645 40.800 -0.045 0.000 0.905 62 D HN 0.609 nan 8.370 nan 0.000 0.483 63 N N -0.342 118.330 118.700 -0.048 0.000 2.727 63 N HA -0.175 4.597 4.740 0.053 0.000 0.251 63 N C -0.833 174.656 175.510 -0.036 0.000 1.040 63 N CA 0.360 53.379 53.050 -0.052 0.000 0.712 63 N CB -1.169 37.298 38.487 -0.033 0.000 0.912 63 N HN 0.335 nan 8.380 nan 0.000 0.545 64 L N 0.757 121.933 121.223 -0.078 0.000 2.343 64 L HA 0.501 4.873 4.340 0.053 0.000 0.275 64 L C 1.314 178.100 176.870 -0.140 0.000 1.056 64 L CA -1.033 53.734 54.840 -0.121 0.000 0.804 64 L CB 0.569 42.477 42.059 -0.250 0.000 1.203 64 L HN 0.096 nan 8.230 nan 0.000 0.440 65 F N -0.085 119.777 119.950 -0.148 0.000 2.373 65 F HA 0.633 5.191 4.527 0.051 0.000 0.302 65 F C 1.215 176.818 175.800 -0.328 0.000 1.247 65 F CA -0.123 57.711 58.000 -0.278 0.000 1.169 65 F CB -0.173 38.688 39.000 -0.232 0.000 1.309 65 F HN 0.657 nan 8.300 nan 0.000 0.537 66 G N -0.778 107.711 108.800 -0.518 0.000 2.279 66 G HA2 -0.321 3.671 3.960 0.053 0.000 0.223 66 G HA3 -0.321 3.671 3.960 0.053 0.000 0.223 66 G C 0.994 175.699 174.900 -0.326 0.000 1.015 66 G CA 0.376 45.263 45.100 -0.355 0.000 0.621 66 G HN 0.903 nan 8.290 nan 0.000 0.506 67 E N 0.251 120.204 120.200 -0.411 0.000 2.086 67 E HA 0.138 4.520 4.350 0.053 0.000 0.190 67 E C 0.711 176.899 176.600 -0.688 0.000 0.975 67 E CA 0.737 56.870 56.400 -0.447 0.000 0.813 67 E CB 0.183 29.629 29.700 -0.423 0.000 0.768 67 E HN 0.738 nan 8.360 nan 0.000 0.457 68 H N -2.381 116.396 119.070 -0.488 0.000 2.797 68 H HA 0.396 4.986 4.556 0.056 0.000 0.372 68 H C -1.653 173.308 175.328 -0.612 0.000 1.168 68 H CA -0.728 55.060 56.048 -0.433 0.000 1.163 68 H CB 0.817 30.195 29.762 -0.642 0.000 1.778 68 H HN 0.033 nan 8.280 nan 0.000 0.551 69 W N 2.694 124.062 121.300 0.112 0.000 2.499 69 W HA 0.403 5.098 4.660 0.058 0.000 0.320 69 W C -2.367 174.158 176.519 0.010 0.000 1.010 69 W CA -1.690 55.690 57.345 0.058 0.000 1.267 69 W CB 1.084 30.562 29.460 0.031 0.000 1.316 69 W HN 0.449 nan 8.180 nan 0.000 0.431 70 P HA 0.365 nan 4.420 nan 0.000 0.276 70 P C -0.100 177.234 177.300 0.057 0.000 1.261 70 P CA -0.370 62.782 63.100 0.087 0.000 0.800 70 P CB 0.728 32.419 31.700 -0.014 0.000 1.066 71 A N 0.770 123.557 122.820 -0.054 0.000 2.406 71 A HA 0.149 4.501 4.320 0.053 0.000 0.243 71 A C -0.121 177.522 177.584 0.098 0.000 1.082 71 A CA 0.002 51.975 52.037 -0.108 0.000 0.786 71 A CB -0.647 18.262 19.000 -0.153 0.000 1.029 71 A HN 0.663 nan 8.150 nan 0.000 0.495 72 H N -0.479 118.534 119.070 -0.095 0.000 2.481 72 H HA 0.495 5.084 4.556 0.054 0.000 0.333 72 H C -1.016 174.125 175.328 -0.311 0.000 1.066 72 H CA -0.978 54.989 56.048 -0.135 0.000 1.209 72 H CB 1.599 31.239 29.762 -0.202 0.000 1.445 72 H HN 0.374 nan 8.280 nan 0.000 0.488 73 V N 3.573 123.175 119.914 -0.520 0.000 2.459 73 V HA 0.127 4.279 4.120 0.053 0.000 0.295 73 V C -0.098 175.651 176.094 -0.576 0.000 1.029 73 V CA -0.748 61.118 62.300 -0.724 0.000 0.874 73 V CB 1.730 32.658 31.823 -1.492 0.000 0.985 73 V HN 0.759 nan 8.190 nan 0.000 0.438 74 Q N 2.904 122.538 119.800 -0.277 0.000 2.340 74 Q HA 0.627 4.999 4.340 0.053 0.000 0.259 74 Q C -0.099 175.883 176.000 -0.030 0.000 0.964 74 Q CA -0.325 55.390 55.803 -0.146 0.000 0.900 74 Q CB 1.508 30.185 28.738 -0.102 0.000 1.228 74 Q HN 0.940 nan 8.270 nan 0.000 0.449 75 G N 2.986 111.840 108.800 0.089 0.000 2.667 75 G HA2 0.656 4.648 3.960 0.053 0.000 0.310 75 G HA3 0.656 4.648 3.960 0.053 0.000 0.310 75 G C -1.292 173.698 174.900 0.150 0.000 1.259 75 G CA -0.775 44.454 45.100 0.216 0.000 1.019 75 G HN 0.596 nan 8.290 nan 0.000 0.496 76 R N -0.764 119.822 120.500 0.142 0.000 2.502 76 R HA 0.490 4.861 4.340 0.053 0.000 0.298 76 R C -1.766 174.595 176.300 0.102 0.000 1.018 76 R CA -0.581 55.580 56.100 0.101 0.000 0.899 76 R CB 1.675 32.014 30.300 0.065 0.000 1.181 76 R HN 0.367 nan 8.270 nan 0.000 0.444 77 L N 4.288 125.576 121.223 0.108 0.000 2.377 77 L HA 0.427 4.799 4.340 0.053 0.000 0.270 77 L C -0.879 176.040 176.870 0.082 0.000 0.991 77 L CA 0.064 54.967 54.840 0.106 0.000 0.851 77 L CB 1.453 43.609 42.059 0.162 0.000 1.218 77 L HN 0.749 nan 8.230 nan 0.000 0.420 78 D N 4.185 124.620 120.400 0.058 0.000 2.800 78 D HA -0.199 4.473 4.640 0.053 0.000 0.232 78 D C 1.014 177.339 176.300 0.041 0.000 1.137 78 D CA 1.413 55.440 54.000 0.045 0.000 0.718 78 D CB -1.202 39.624 40.800 0.044 0.000 1.084 78 D HN 1.241 nan 8.370 nan 0.000 0.432 79 G N -0.457 108.367 108.800 0.041 0.000 2.148 79 G HA2 -0.356 3.636 3.960 0.053 0.000 0.254 79 G HA3 -0.356 3.636 3.960 0.053 0.000 0.254 79 G C 0.156 175.075 174.900 0.032 0.000 0.981 79 G CA 0.749 45.868 45.100 0.032 0.000 0.670 79 G HN 0.477 nan 8.290 nan 0.000 0.528 80 K N 0.740 121.166 120.400 0.043 0.000 2.292 80 K HA 0.576 4.928 4.320 0.053 0.000 0.257 80 K C 0.076 176.699 176.600 0.038 0.000 0.940 80 K CA -0.508 55.801 56.287 0.037 0.000 0.811 80 K CB 1.639 34.169 32.500 0.050 0.000 1.120 80 K HN 0.134 nan 8.250 nan 0.000 0.428 81 S N 2.568 118.275 115.700 0.013 0.000 2.576 81 S HA 0.379 4.881 4.470 0.053 0.000 0.276 81 S C 0.179 174.765 174.600 -0.024 0.000 1.339 81 S CA -0.621 57.580 58.200 0.003 0.000 1.039 81 S CB 0.056 63.243 63.200 -0.022 0.000 0.902 81 S HN 0.549 nan 8.310 nan 0.000 0.516 82 I N -0.649 119.911 120.570 -0.016 0.000 3.074 82 I HA 0.838 5.040 4.170 0.053 0.000 0.310 82 I C -1.405 174.665 176.117 -0.078 0.000 1.153 82 I CA -1.303 59.932 61.300 -0.108 0.000 0.993 82 I CB 1.594 39.554 38.000 -0.067 0.000 1.237 82 I HN 0.465 nan 8.210 nan 0.000 0.443 83 L N 4.192 125.325 121.223 -0.151 0.000 2.381 83 L HA 0.764 5.136 4.340 0.053 0.000 0.268 83 L C -1.463 175.552 176.870 0.242 0.000 0.997 83 L CA -0.049 54.731 54.840 -0.099 0.000 0.818 83 L CB 1.922 43.782 42.059 -0.332 0.000 1.310 83 L HN 0.884 nan 8.230 nan 0.000 0.416 84 W N 2.543 124.005 121.300 0.270 0.000 3.075 84 W HA 0.797 5.476 4.660 0.031 0.000 0.334 84 W C -1.684 175.008 176.519 0.288 0.000 1.243 84 W CA -0.988 56.535 57.345 0.298 0.000 1.170 84 W CB 1.304 30.895 29.460 0.219 0.000 1.452 84 W HN 0.716 nan 8.180 nan 0.000 0.572 85 S N 0.889 116.922 115.700 0.555 0.000 2.542 85 S HA 0.412 4.914 4.470 0.053 0.000 0.276 85 S C -1.504 173.523 174.600 0.713 0.000 1.148 85 S CA -0.558 57.973 58.200 0.553 0.000 0.886 85 S CB 1.600 65.080 63.200 0.467 0.000 1.109 85 S HN 0.568 nan 8.310 nan 0.000 0.458 86 Q N 2.324 122.544 119.800 0.700 0.000 2.421 86 Q HA 0.769 5.141 4.340 0.053 0.000 0.280 86 Q C -1.318 174.885 176.000 0.339 0.000 1.085 86 Q CA -1.036 55.130 55.803 0.606 0.000 0.807 86 Q CB 2.081 31.084 28.738 0.441 0.000 1.405 86 Q HN 0.775 nan 8.270 nan 0.000 0.419 87 Q N -0.570 119.382 119.800 0.254 0.000 2.685 87 Q HA 0.466 4.838 4.340 0.053 0.000 0.301 87 Q C -1.279 174.753 176.000 0.053 0.000 0.924 87 Q CA -1.034 54.836 55.803 0.112 0.000 0.755 87 Q CB 1.568 30.096 28.738 -0.350 0.000 1.470 87 Q HN 0.587 nan 8.270 nan 0.000 0.434 88 S N 0.365 115.911 115.700 -0.256 0.000 2.516 88 S HA 0.054 4.556 4.470 0.053 0.000 0.282 88 S C 0.734 175.161 174.600 -0.289 0.000 1.286 88 S CA -0.544 57.294 58.200 -0.604 0.000 1.066 88 S CB 0.345 63.100 63.200 -0.741 0.000 0.884 88 S HN 0.634 nan 8.310 nan 0.000 0.491 89 L N 6.927 128.007 121.223 -0.238 0.000 2.261 89 L HA 0.078 4.450 4.340 0.053 0.000 0.216 89 L C 0.545 177.361 176.870 -0.089 0.000 1.114 89 L CA 1.287 56.081 54.840 -0.077 0.000 0.777 89 L CB -0.267 41.781 42.059 -0.019 0.000 0.910 89 L HN 0.607 nan 8.230 nan 0.000 0.440 90 V N 1.136 120.959 119.914 -0.153 0.000 2.637 90 V HA 0.309 4.461 4.120 0.053 0.000 0.296 90 V C 1.379 177.419 176.094 -0.090 0.000 1.046 90 V CA 0.019 62.254 62.300 -0.109 0.000 1.066 90 V CB 0.062 31.810 31.823 -0.124 0.000 0.968 90 V HN 0.554 nan 8.190 nan 0.000 0.483 91 G N 4.323 113.088 108.800 -0.059 0.000 2.357 91 G HA2 -0.215 3.777 3.960 0.053 0.000 0.282 91 G HA3 -0.215 3.777 3.960 0.053 0.000 0.282 91 G C -0.602 174.269 174.900 -0.049 0.000 0.910 91 G CA 0.292 45.363 45.100 -0.047 0.000 1.267 91 G HN 0.656 nan 8.290 nan 0.000 0.476 92 L N 1.589 122.794 121.223 -0.029 0.000 2.342 92 L HA 0.628 5.000 4.340 0.053 0.000 0.276 92 L C -0.012 176.865 176.870 0.011 0.000 0.997 92 L CA -1.193 53.647 54.840 -0.000 0.000 0.838 92 L CB 1.534 43.613 42.059 0.034 0.000 1.224 92 L HN 0.452 nan 8.230 nan 0.000 0.416 93 D N 2.362 122.767 120.400 0.009 0.000 2.440 93 D HA 0.216 4.888 4.640 0.053 0.000 0.258 93 D C 1.435 177.737 176.300 0.002 0.000 1.092 93 D CA -0.660 53.340 54.000 0.000 0.000 1.016 93 D CB 0.849 41.644 40.800 -0.008 0.000 1.141 93 D HN 0.442 nan 8.370 nan 0.000 0.552 94 I N -0.117 120.439 120.570 -0.024 0.000 2.236 94 I HA -0.310 3.892 4.170 0.053 0.000 0.249 94 I C 0.734 176.836 176.117 -0.025 0.000 1.102 94 I CA 1.774 63.046 61.300 -0.047 0.000 1.365 94 I CB 0.027 37.985 38.000 -0.069 0.000 1.051 94 I HN 0.327 nan 8.210 nan 0.000 0.420 95 D N 0.384 120.780 120.400 -0.007 0.000 2.077 95 D HA -0.161 4.511 4.640 0.053 0.000 0.196 95 D C 1.250 177.575 176.300 0.042 0.000 0.986 95 D CA 0.831 54.836 54.000 0.009 0.000 0.829 95 D CB -0.360 40.445 40.800 0.008 0.000 0.983 95 D HN 0.395 nan 8.370 nan 0.000 0.453 99 A N 0.742 123.629 122.820 0.112 0.000 1.908 99 A HA -0.191 4.161 4.320 0.053 0.000 0.218 99 A C 1.521 179.264 177.584 0.265 0.000 1.181 99 A CA 1.681 53.815 52.037 0.162 0.000 0.627 99 A CB -0.997 18.095 19.000 0.154 0.000 0.818 99 A HN 0.702 nan 8.150 nan 0.000 0.445 100 W N 0.423 121.778 121.300 0.091 0.000 2.355 100 W HA -0.114 4.579 4.660 0.055 0.000 0.309 100 W C 1.661 178.262 176.519 0.136 0.000 1.206 100 W CA 1.429 58.856 57.345 0.137 0.000 1.284 100 W CB -0.904 28.620 29.460 0.107 0.000 1.145 100 W HN 0.280 nan 8.180 nan 0.000 0.502 101 L N 1.594 122.802 121.223 -0.026 0.000 2.042 101 L HA -0.207 4.165 4.340 0.053 0.000 0.210 101 L C 2.278 179.183 176.870 0.058 0.000 1.076 101 L CA 2.460 57.221 54.840 -0.131 0.000 0.749 101 L CB -1.168 40.804 42.059 -0.145 0.000 0.893 101 L HN 0.122 nan 8.230 nan 0.000 0.432 102 E N -1.076 119.180 120.200 0.094 0.000 2.110 102 E HA -0.209 4.172 4.350 0.053 0.000 0.193 102 E C 2.265 178.967 176.600 0.169 0.000 0.988 102 E CA 1.025 57.495 56.400 0.117 0.000 0.804 102 E CB -0.114 29.643 29.700 0.095 0.000 0.745 102 E HN 0.492 nan 8.360 nan 0.000 0.458 103 R N -0.100 120.552 120.500 0.254 0.000 2.075 103 R HA -0.122 4.250 4.340 0.053 0.000 0.232 103 R C 2.216 178.722 176.300 0.343 0.000 1.126 103 R CA 1.138 57.450 56.100 0.352 0.000 0.963 103 R CB -0.359 30.250 30.300 0.517 0.000 0.858 103 R HN 0.152 nan 8.270 nan 0.000 0.435 104 F N 1.583 121.525 119.950 -0.014 0.000 2.075 104 F HA -0.161 4.395 4.527 0.048 0.000 0.297 104 F C 2.085 177.777 175.800 -0.180 0.000 1.113 104 F CA 1.318 59.100 58.000 -0.363 0.000 1.218 104 F CB -0.301 38.403 39.000 -0.494 0.000 0.984 104 F HN -0.140 nan 8.300 nan 0.000 0.472 105 I N 0.342 120.952 120.570 0.067 0.000 2.118 105 I HA -0.378 3.823 4.170 0.053 0.000 0.241 105 I C 2.227 178.318 176.117 -0.043 0.000 1.070 105 I CA 2.141 63.437 61.300 -0.007 0.000 1.327 105 I CB -0.671 37.388 38.000 0.097 0.000 1.034 105 I HN 0.141 nan 8.210 nan 0.000 0.405 106 D N 0.447 120.867 120.400 0.033 0.000 2.228 106 D HA -0.267 4.405 4.640 0.053 0.000 0.203 106 D C 1.766 178.084 176.300 0.030 0.000 0.988 106 D CA 1.475 55.506 54.000 0.052 0.000 0.864 106 D CB -0.074 40.791 40.800 0.108 0.000 0.928 106 D HN 0.302 nan 8.370 nan 0.000 0.469 107 D N -0.700 119.696 120.400 -0.007 0.000 2.149 107 D HA -0.041 4.631 4.640 0.053 0.000 0.206 107 D C 2.236 178.453 176.300 -0.139 0.000 0.967 107 D CA 0.564 54.548 54.000 -0.026 0.000 0.848 107 D CB -0.203 40.589 40.800 -0.013 0.000 0.998 107 D HN 0.302 nan 8.370 nan 0.000 0.474 108 I N 0.700 121.100 120.570 -0.284 0.000 2.118 108 I HA -0.277 3.925 4.170 0.053 0.000 0.241 108 I C 2.383 178.419 176.117 -0.136 0.000 1.070 108 I CA 1.358 62.488 61.300 -0.284 0.000 1.327 108 I CB -0.350 37.423 38.000 -0.377 0.000 1.034 108 I HN 0.075 nan 8.210 nan 0.000 0.405 109 E N 0.149 120.301 120.200 -0.081 0.000 2.097 109 E HA -0.315 4.067 4.350 0.053 0.000 0.196 109 E C 2.211 178.814 176.600 0.006 0.000 1.000 109 E CA 1.493 57.895 56.400 0.003 0.000 0.804 109 E CB -0.106 29.614 29.700 0.034 0.000 0.740 109 E HN 0.469 nan 8.360 nan 0.000 0.454 110 Q N 0.451 120.245 119.800 -0.009 0.000 2.049 110 Q HA -0.147 4.225 4.340 0.053 0.000 0.198 110 Q C 2.160 178.147 176.000 -0.021 0.000 0.971 110 Q CA 1.024 56.825 55.803 -0.004 0.000 0.833 110 Q CB 0.081 28.826 28.738 0.010 0.000 0.896 110 Q HN 0.149 nan 8.270 nan 0.000 0.434 111 R N 0.243 120.715 120.500 -0.047 0.000 2.096 111 R HA -0.094 4.278 4.340 0.053 0.000 0.235 111 R C 2.236 178.507 176.300 -0.049 0.000 1.127 111 R CA 1.478 57.544 56.100 -0.057 0.000 0.968 111 R CB 0.026 30.270 30.300 -0.093 0.000 0.861 111 R HN 0.210 nan 8.270 nan 0.000 0.440 112 K N 0.317 120.690 120.400 -0.045 0.000 2.283 112 K HA -0.050 4.302 4.320 0.053 0.000 0.202 112 K C 0.059 176.650 176.600 -0.016 0.000 1.048 112 K CA 0.630 56.900 56.287 -0.028 0.000 0.948 112 K CB 0.048 32.542 32.500 -0.009 0.000 0.742 112 K HN 0.197 nan 8.250 nan 0.000 0.458 113 E N 0.000 120.192 120.200 -0.013 0.000 2.725 113 E HA 0.000 4.382 4.350 0.053 0.000 0.291 113 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 113 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440