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 3m63_1_B DATA FIRST_RESID 3 DATA SEQUENCE LNIHIKSGQD KWEVNVAPES TVLQFKEAIN KANGIPVANQ RLIYSGKILK DATA SEQUENCE DDQTVESYHI QDGHSVHLVK SQ 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 3 L HA 0.000 nan 4.340 nan 0.000 0.000 3 L C 0.000 176.854 176.870 -0.026 0.000 0.000 3 L CA 0.000 54.818 54.840 -0.038 0.000 0.000 3 L CB 0.000 42.013 42.059 -0.077 0.000 0.000 4 N N 0.680 119.348 118.700 -0.053 0.000 2.664 4 N HA 0.634 5.374 4.740 0.000 0.000 0.257 4 N C -1.903 173.483 175.510 -0.207 0.000 1.108 4 N CA -0.180 52.811 53.050 -0.098 0.000 0.822 4 N CB 0.801 39.253 38.487 -0.060 0.000 1.199 4 N HN 0.382 nan 8.380 nan 0.000 0.529 5 I N 1.884 122.325 120.570 -0.215 0.000 2.545 5 I HA 0.298 4.468 4.170 0.000 0.000 0.292 5 I C -0.777 175.199 176.117 -0.234 0.000 1.040 5 I CA -0.720 60.477 61.300 -0.172 0.000 1.068 5 I CB 1.909 39.953 38.000 0.074 0.000 1.251 5 I HN 0.434 nan 8.210 nan 0.000 0.424 6 H N 5.638 124.776 119.070 0.114 0.000 2.511 6 H HA 0.434 4.990 4.556 0.000 0.000 0.328 6 H C -0.539 174.838 175.328 0.082 0.000 1.044 6 H CA -0.737 55.358 56.048 0.077 0.000 1.212 6 H CB 1.514 31.302 29.762 0.042 0.000 1.428 6 H HN 0.310 nan 8.280 nan 0.000 0.483 7 I N 3.961 124.644 120.570 0.189 0.000 2.243 7 I HA 0.102 4.272 4.170 0.000 0.000 0.289 7 I C 0.443 176.623 176.117 0.105 0.000 1.140 7 I CA -0.518 60.877 61.300 0.160 0.000 1.289 7 I CB -0.730 37.379 38.000 0.181 0.000 1.498 7 I HN 0.483 nan 8.210 nan 0.000 0.561 8 K N 1.661 122.038 120.400 -0.039 0.000 2.159 8 K HA 0.173 4.493 4.320 0.000 0.000 0.242 8 K C 0.871 177.359 176.600 -0.187 0.000 1.043 8 K CA 0.057 56.218 56.287 -0.211 0.000 0.856 8 K CB 1.098 33.311 32.500 -0.480 0.000 1.072 8 K HN 0.334 nan 8.250 nan 0.000 0.514 9 S N -2.534 113.052 115.700 -0.190 0.000 3.050 9 S HA 0.209 4.679 4.470 0.000 0.000 0.261 9 S C 0.672 175.241 174.600 -0.051 0.000 1.057 9 S CA 0.546 58.706 58.200 -0.067 0.000 1.012 9 S CB 0.570 63.796 63.200 0.043 0.000 0.919 9 S HN 0.834 nan 8.310 nan 0.000 0.429 10 G N 0.678 109.435 108.800 -0.072 0.000 3.033 10 G HA2 -0.060 3.900 3.960 0.000 0.000 0.208 10 G HA3 -0.060 3.900 3.960 0.000 0.000 0.208 10 G C 0.380 175.252 174.900 -0.047 0.000 1.006 10 G CA 0.603 45.684 45.100 -0.032 0.000 0.808 10 G HN 0.371 nan 8.290 nan 0.000 0.499 11 Q N -0.261 119.500 119.800 -0.066 0.000 2.167 11 Q HA 0.193 4.533 4.340 0.000 0.000 0.251 11 Q C -0.719 175.189 176.000 -0.153 0.000 0.768 11 Q CA -0.003 55.750 55.803 -0.084 0.000 0.944 11 Q CB 1.036 29.743 28.738 -0.051 0.000 1.179 11 Q HN 0.435 nan 8.270 nan 0.000 0.478 12 D N 0.656 120.938 120.400 -0.196 0.000 2.414 12 D HA 0.387 5.027 4.640 0.000 0.000 0.241 12 D C -1.032 174.995 176.300 -0.456 0.000 1.008 12 D CA -0.252 53.494 54.000 -0.424 0.000 1.001 12 D CB 2.140 42.615 40.800 -0.542 0.000 1.277 12 D HN -0.083 nan 8.370 nan 0.000 0.538 13 K N 0.656 120.609 120.400 -0.745 0.000 2.557 13 K HA 0.271 4.591 4.320 0.000 0.000 0.257 13 K C -1.845 174.400 176.600 -0.591 0.000 0.933 13 K CA -0.720 55.304 56.287 -0.438 0.000 0.820 13 K CB 1.903 34.265 32.500 -0.231 0.000 1.330 13 K HN 0.409 nan 8.250 nan 0.000 0.432 14 W N 4.411 125.711 121.300 0.000 0.000 2.423 14 W HA 0.213 4.873 4.660 0.000 0.000 0.286 14 W C -0.215 176.302 176.519 -0.003 0.000 1.001 14 W CA -0.635 56.704 57.345 -0.010 0.000 1.643 14 W CB 1.117 30.550 29.460 -0.044 0.000 1.593 14 W HN 0.703 nan 8.180 nan 0.000 0.403 15 E N 1.813 122.122 120.200 0.181 0.000 2.565 15 E HA 0.103 4.453 4.350 0.000 0.000 0.268 15 E C -0.137 176.509 176.600 0.077 0.000 1.000 15 E CA 0.841 57.318 56.400 0.128 0.000 0.964 15 E CB 0.957 30.738 29.700 0.135 0.000 0.955 15 E HN 0.205 nan 8.360 nan 0.000 0.459 16 V N 1.210 121.143 119.914 0.031 0.000 2.925 16 V HA 0.512 4.632 4.120 0.000 0.000 0.311 16 V C -0.578 175.549 176.094 0.056 0.000 1.104 16 V CA -1.101 61.220 62.300 0.034 0.000 0.954 16 V CB 2.079 33.898 31.823 -0.007 0.000 1.022 16 V HN 0.611 nan 8.190 nan 0.000 0.427 17 N N 1.436 120.171 118.700 0.058 0.000 2.392 17 N HA 0.766 5.506 4.740 0.000 0.000 0.283 17 N C -1.586 173.978 175.510 0.090 0.000 1.003 17 N CA -0.137 52.949 53.050 0.058 0.000 0.892 17 N CB 2.143 40.649 38.487 0.032 0.000 1.193 17 N HN 0.652 nan 8.380 nan 0.000 0.487 18 V N 1.289 121.262 119.914 0.098 0.000 2.851 18 V HA 0.392 4.512 4.120 0.000 0.000 0.307 18 V C -0.214 175.892 176.094 0.020 0.000 1.129 18 V CA -1.115 61.244 62.300 0.099 0.000 0.932 18 V CB 1.769 33.736 31.823 0.239 0.000 1.024 18 V HN 0.767 nan 8.190 nan 0.000 0.426 19 A N 6.866 129.691 122.820 0.008 0.000 2.546 19 A HA 0.396 4.717 4.320 0.000 0.000 0.243 19 A C -0.910 176.640 177.584 -0.055 0.000 1.063 19 A CA -0.393 51.630 52.037 -0.022 0.000 0.757 19 A CB -0.052 18.940 19.000 -0.014 0.000 0.991 19 A HN 0.706 nan 8.150 nan 0.000 0.503 20 P HA -0.232 nan 4.420 nan 0.000 0.215 20 P C 1.146 178.377 177.300 -0.116 0.000 1.157 20 P CA 1.654 64.681 63.100 -0.121 0.000 0.868 20 P CB 0.050 31.676 31.700 -0.123 0.000 0.788 21 E N 1.091 121.239 120.200 -0.086 0.000 2.409 21 E HA -0.072 4.278 4.350 0.000 0.000 0.198 21 E C 0.690 177.257 176.600 -0.056 0.000 1.024 21 E CA 0.273 56.629 56.400 -0.074 0.000 0.861 21 E CB -0.757 28.909 29.700 -0.056 0.000 0.788 21 E HN 0.160 nan 8.360 nan 0.000 0.521 22 S N 1.304 116.977 115.700 -0.046 0.000 2.562 22 S HA 0.103 4.574 4.470 0.000 0.000 0.281 22 S C 0.574 175.162 174.600 -0.020 0.000 1.333 22 S CA 0.012 58.200 58.200 -0.020 0.000 1.052 22 S CB 0.537 63.739 63.200 0.004 0.000 0.884 22 S HN 0.379 nan 8.310 nan 0.000 0.506 23 T N 1.611 116.169 114.554 0.006 0.000 2.667 23 T HA 0.195 4.545 4.350 0.000 0.000 0.305 23 T C 1.338 176.077 174.700 0.066 0.000 1.022 23 T CA -0.382 61.732 62.100 0.023 0.000 0.995 23 T CB 0.197 69.083 68.868 0.029 0.000 1.026 23 T HN 0.496 nan 8.240 nan 0.000 0.527 24 V N 0.880 120.857 119.914 0.105 0.000 2.951 24 V HA -0.004 4.116 4.120 0.000 0.000 0.255 24 V C 2.393 178.596 176.094 0.181 0.000 1.088 24 V CA 0.563 62.970 62.300 0.178 0.000 1.109 24 V CB -0.759 31.190 31.823 0.211 0.000 0.724 24 V HN 0.738 nan 8.190 nan 0.000 0.471 25 L N 0.941 122.234 121.223 0.116 0.000 2.131 25 L HA -0.159 4.181 4.340 0.000 0.000 0.210 25 L C 2.568 179.485 176.870 0.079 0.000 1.092 25 L CA 1.918 56.808 54.840 0.083 0.000 0.759 25 L CB -0.581 41.511 42.059 0.055 0.000 0.903 25 L HN 0.472 nan 8.230 nan 0.000 0.435 26 Q N -1.520 118.337 119.800 0.096 0.000 2.123 26 Q HA -0.213 4.127 4.340 0.000 0.000 0.199 26 Q C 2.095 178.177 176.000 0.137 0.000 0.966 26 Q CA 1.129 56.987 55.803 0.092 0.000 0.845 26 Q CB -0.723 28.067 28.738 0.087 0.000 0.907 26 Q HN 0.389 nan 8.270 nan 0.000 0.439 27 F N 2.325 122.274 119.950 -0.002 0.000 2.293 27 F HA -0.047 4.480 4.527 0.000 0.000 0.300 27 F C 1.953 177.745 175.800 -0.014 0.000 1.086 27 F CA 0.884 58.880 58.000 -0.007 0.000 1.375 27 F CB 0.136 39.136 39.000 -0.001 0.000 1.045 27 F HN -0.064 nan 8.300 nan 0.000 0.516 28 K N -0.121 120.307 120.400 0.047 0.000 2.001 28 K HA -0.169 4.151 4.320 0.000 0.000 0.208 28 K C 1.860 178.405 176.600 -0.091 0.000 1.048 28 K CA 1.752 58.009 56.287 -0.049 0.000 0.932 28 K CB -0.340 32.162 32.500 0.003 0.000 0.715 28 K HN 0.169 nan 8.250 nan 0.000 0.437 29 E N 0.205 120.379 120.200 -0.044 0.000 2.478 29 E HA -0.042 4.308 4.350 0.000 0.000 0.198 29 E C 1.328 177.888 176.600 -0.067 0.000 1.046 29 E CA 0.292 56.662 56.400 -0.051 0.000 0.870 29 E CB 0.195 29.882 29.700 -0.022 0.000 0.818 29 E HN 0.309 nan 8.360 nan 0.000 0.527 30 A N -0.230 122.540 122.820 -0.083 0.000 2.206 30 A HA 0.039 4.359 4.320 0.000 0.000 0.211 30 A C 1.747 179.231 177.584 -0.166 0.000 1.158 30 A CA 0.573 52.551 52.037 -0.098 0.000 0.761 30 A CB 0.049 19.008 19.000 -0.068 0.000 0.801 30 A HN 0.210 nan 8.150 nan 0.000 0.473 31 I N -2.109 118.333 120.570 -0.213 0.000 3.565 31 I HA -0.012 4.158 4.170 0.000 0.000 0.287 31 I C 2.020 177.996 176.117 -0.234 0.000 1.193 31 I CA 0.400 61.546 61.300 -0.256 0.000 1.402 31 I CB -0.135 37.667 38.000 -0.330 0.000 1.284 31 I HN 0.416 nan 8.210 nan 0.000 0.454 32 N N 1.384 119.974 118.700 -0.184 0.000 2.073 32 N HA -0.294 4.446 4.740 0.000 0.000 0.199 32 N C 1.527 176.952 175.510 -0.142 0.000 1.023 32 N CA 1.662 54.620 53.050 -0.153 0.000 0.880 32 N CB 0.089 38.514 38.487 -0.103 0.000 1.052 32 N HN 0.116 nan 8.380 nan 0.000 0.449 33 K N -0.946 119.385 120.400 -0.114 0.000 2.437 33 K HA 0.226 4.546 4.320 0.000 0.000 0.205 33 K C -0.286 176.261 176.600 -0.088 0.000 1.026 33 K CA -0.018 56.216 56.287 -0.089 0.000 1.153 33 K CB 0.691 33.156 32.500 -0.059 0.000 0.863 33 K HN 0.254 nan 8.250 nan 0.000 0.502 34 A N 0.775 123.519 122.820 -0.128 0.000 2.551 34 A HA 0.047 4.367 4.320 0.000 0.000 0.252 34 A C 0.913 178.387 177.584 -0.183 0.000 1.199 34 A CA -0.207 51.767 52.037 -0.105 0.000 0.972 34 A CB 0.135 19.091 19.000 -0.074 0.000 1.153 34 A HN 0.362 nan 8.150 nan 0.000 0.559 35 N N -2.157 116.338 118.700 -0.341 0.000 2.354 35 N HA 0.219 4.959 4.740 0.000 0.000 0.253 35 N C 1.015 176.248 175.510 -0.462 0.000 1.096 35 N CA 1.545 54.186 53.050 -0.683 0.000 0.820 35 N CB 0.353 38.035 38.487 -1.342 0.000 1.610 35 N HN 0.746 nan 8.380 nan 0.000 0.501 36 G N 0.772 109.377 108.800 -0.326 0.000 2.425 36 G HA2 0.026 3.986 3.960 0.000 0.000 0.177 36 G HA3 0.026 3.986 3.960 0.000 0.000 0.177 36 G C -0.467 174.326 174.900 -0.177 0.000 0.999 36 G CA -0.159 44.821 45.100 -0.200 0.000 0.723 36 G HN 0.239 nan 8.290 nan 0.000 0.491 37 I N 2.389 122.824 120.570 -0.225 0.000 2.392 37 I HA 0.372 4.542 4.170 0.000 0.000 0.295 37 I C -1.896 174.143 176.117 -0.130 0.000 0.985 37 I CA -2.459 58.740 61.300 -0.168 0.000 1.221 37 I CB 2.092 39.975 38.000 -0.195 0.000 1.366 37 I HN -0.126 nan 8.210 nan 0.000 0.467 38 P HA 0.018 nan 4.420 nan 0.000 0.274 38 P C 1.007 178.270 177.300 -0.062 0.000 1.264 38 P CA -0.312 62.747 63.100 -0.067 0.000 0.795 38 P CB 0.534 32.206 31.700 -0.048 0.000 1.064 39 V N 0.201 120.088 119.914 -0.046 0.000 2.220 39 V HA -0.274 3.846 4.120 0.000 0.000 0.246 39 V C 2.094 178.172 176.094 -0.027 0.000 1.049 39 V CA 2.988 65.267 62.300 -0.035 0.000 1.003 39 V CB -1.875 29.933 31.823 -0.023 0.000 0.634 39 V HN 0.662 nan 8.190 nan 0.000 0.444 40 A N -0.665 122.142 122.820 -0.021 0.000 2.275 40 A HA 0.107 4.427 4.320 0.000 0.000 0.212 40 A C 1.469 179.044 177.584 -0.015 0.000 1.201 40 A CA 0.332 52.362 52.037 -0.012 0.000 0.843 40 A CB -0.537 18.459 19.000 -0.006 0.000 0.873 40 A HN 0.535 nan 8.150 nan 0.000 0.492 41 N N 0.517 119.202 118.700 -0.026 0.000 2.313 41 N HA 0.100 4.840 4.740 0.000 0.000 0.207 41 N C -0.238 175.252 175.510 -0.033 0.000 1.141 41 N CA 0.310 53.343 53.050 -0.028 0.000 0.830 41 N CB 0.115 38.580 38.487 -0.036 0.000 1.008 41 N HN 0.582 nan 8.380 nan 0.000 0.481 42 Q N 0.042 119.824 119.800 -0.030 0.000 2.282 42 Q HA 0.529 4.869 4.340 0.000 0.000 0.260 42 Q C -0.564 175.434 176.000 -0.002 0.000 0.964 42 Q CA -0.484 55.302 55.803 -0.030 0.000 0.880 42 Q CB 2.016 30.727 28.738 -0.045 0.000 1.286 42 Q HN -0.037 nan 8.270 nan 0.000 0.445 43 R N 2.048 122.554 120.500 0.009 0.000 2.515 43 R HA 0.447 4.787 4.340 0.000 0.000 0.291 43 R C -1.652 174.676 176.300 0.047 0.000 1.046 43 R CA -0.273 55.844 56.100 0.028 0.000 0.914 43 R CB 1.191 31.508 30.300 0.027 0.000 1.191 43 R HN 0.483 nan 8.270 nan 0.000 0.435 44 L N 5.175 126.432 121.223 0.057 0.000 2.313 44 L HA 0.598 4.938 4.340 0.000 0.000 0.283 44 L C -0.665 176.247 176.870 0.070 0.000 1.013 44 L CA -0.499 54.392 54.840 0.084 0.000 0.816 44 L CB 1.612 43.739 42.059 0.113 0.000 1.236 44 L HN 0.498 nan 8.230 nan 0.000 0.419 45 I N 3.698 124.332 120.570 0.108 0.000 2.436 45 I HA 0.427 4.597 4.170 0.000 0.000 0.289 45 I C -1.200 175.010 176.117 0.154 0.000 1.010 45 I CA -0.607 60.741 61.300 0.081 0.000 1.098 45 I CB 1.699 39.733 38.000 0.056 0.000 1.266 45 I HN 0.412 nan 8.210 nan 0.000 0.434 46 Y N 4.426 124.689 120.300 -0.062 0.000 2.544 46 Y HA 0.301 4.851 4.550 0.000 0.000 0.342 46 Y C 0.742 176.610 175.900 -0.053 0.000 1.062 46 Y CA -1.101 56.973 58.100 -0.044 0.000 1.023 46 Y CB 2.103 40.538 38.460 -0.042 0.000 1.308 46 Y HN 0.566 nan 8.280 nan 0.000 0.457 47 S N 3.200 118.347 115.700 -0.922 0.000 3.365 47 S HA -0.218 4.252 4.470 0.000 0.000 0.377 47 S C 1.145 175.555 174.600 -0.316 0.000 1.043 47 S CA 2.325 60.082 58.200 -0.739 0.000 1.101 47 S CB -1.628 60.973 63.200 -0.998 0.000 0.900 47 S HN 2.265 nan 8.310 nan 0.000 0.480 48 G N -0.911 107.760 108.800 -0.214 0.000 2.234 48 G HA2 -0.260 3.700 3.960 0.000 0.000 0.235 48 G HA3 -0.260 3.700 3.960 0.000 0.000 0.235 48 G C -0.090 174.767 174.900 -0.071 0.000 0.997 48 G CA 0.470 45.498 45.100 -0.120 0.000 0.623 48 G HN 0.693 nan 8.290 nan 0.000 0.514 49 K N 0.097 120.456 120.400 -0.069 0.000 2.123 49 K HA 0.741 5.061 4.320 0.000 0.000 0.248 49 K C 0.072 176.646 176.600 -0.043 0.000 0.969 49 K CA -0.840 55.431 56.287 -0.028 0.000 0.882 49 K CB 1.762 34.267 32.500 0.010 0.000 1.080 49 K HN 0.202 nan 8.250 nan 0.000 0.441 50 I N 2.693 123.253 120.570 -0.017 0.000 2.440 50 I HA 0.168 4.338 4.170 0.000 0.000 0.294 50 I C 0.331 176.421 176.117 -0.044 0.000 0.995 50 I CA -0.675 60.615 61.300 -0.017 0.000 1.306 50 I CB 0.722 38.731 38.000 0.015 0.000 1.407 50 I HN 0.289 nan 8.210 nan 0.000 0.501 51 L N 5.282 126.453 121.223 -0.086 0.000 2.482 51 L HA 0.391 4.731 4.340 0.000 0.000 0.242 51 L C 0.055 176.986 176.870 0.101 0.000 1.210 51 L CA -0.622 54.149 54.840 -0.115 0.000 0.819 51 L CB 0.166 42.134 42.059 -0.152 0.000 1.203 51 L HN 0.455 nan 8.230 nan 0.000 0.495 52 K N 0.093 120.629 120.400 0.226 0.000 2.464 52 K HA 0.217 4.537 4.320 0.000 0.000 0.253 52 K C -0.125 176.571 176.600 0.161 0.000 0.933 52 K CA -0.553 55.842 56.287 0.180 0.000 0.801 52 K CB 1.796 34.407 32.500 0.184 0.000 1.271 52 K HN 0.420 nan 8.250 nan 0.000 0.430 53 D N 0.604 121.068 120.400 0.106 0.000 2.158 53 D HA -0.242 4.398 4.640 0.000 0.000 0.197 53 D C 0.949 177.297 176.300 0.080 0.000 0.995 53 D CA 2.022 56.075 54.000 0.088 0.000 0.846 53 D CB 0.199 41.034 40.800 0.059 0.000 0.941 53 D HN 0.640 nan 8.370 nan 0.000 0.456 54 D N -0.398 120.043 120.400 0.068 0.000 2.249 54 D HA -0.090 4.550 4.640 0.000 0.000 0.205 54 D C 0.610 176.924 176.300 0.023 0.000 0.962 54 D CA 0.465 54.489 54.000 0.040 0.000 0.860 54 D CB -0.220 40.596 40.800 0.027 0.000 0.955 54 D HN 0.053 nan 8.370 nan 0.000 0.505 55 Q N 0.852 120.674 119.800 0.038 0.000 2.259 55 Q HA 0.240 4.580 4.340 0.000 0.000 0.246 55 Q C 0.326 176.314 176.000 -0.021 0.000 0.920 55 Q CA -0.088 55.685 55.803 -0.051 0.000 0.895 55 Q CB 1.504 30.129 28.738 -0.188 0.000 1.220 55 Q HN 0.400 nan 8.270 nan 0.000 0.439 56 T N -2.475 112.023 114.554 -0.093 0.000 2.860 56 T HA 0.155 4.505 4.350 0.000 0.000 0.299 56 T C 1.333 176.008 174.700 -0.042 0.000 1.045 56 T CA -0.701 61.359 62.100 -0.066 0.000 1.071 56 T CB 0.641 69.454 68.868 -0.091 0.000 0.985 56 T HN 0.281 nan 8.240 nan 0.000 0.537 57 V N 1.044 120.910 119.914 -0.081 0.000 2.626 57 V HA -0.067 4.053 4.120 0.000 0.000 0.252 57 V C 2.817 178.832 176.094 -0.131 0.000 1.067 57 V CA 1.737 63.945 62.300 -0.153 0.000 1.081 57 V CB -0.725 30.841 31.823 -0.429 0.000 0.686 57 V HN 0.943 nan 8.190 nan 0.000 0.468 58 E N 0.163 120.261 120.200 -0.169 0.000 2.230 58 E HA -0.097 4.253 4.350 0.000 0.000 0.192 58 E C 2.397 178.836 176.600 -0.269 0.000 0.987 58 E CA 1.121 57.369 56.400 -0.254 0.000 0.841 58 E CB 0.052 29.592 29.700 -0.266 0.000 0.783 58 E HN 0.750 nan 8.360 nan 0.000 0.481 59 S N -0.419 115.168 115.700 -0.188 0.000 2.442 59 S HA -0.142 4.328 4.470 0.000 0.000 0.236 59 S C 1.551 176.053 174.600 -0.163 0.000 1.007 59 S CA 0.701 58.784 58.200 -0.195 0.000 0.965 59 S CB -0.430 62.606 63.200 -0.273 0.000 0.773 59 S HN 0.242 nan 8.310 nan 0.000 0.504 60 Y N 0.523 120.843 120.300 0.032 0.000 2.462 60 Y HA 0.308 4.858 4.550 0.000 0.000 0.261 60 Y C 0.301 176.328 175.900 0.213 0.000 1.146 60 Y CA -0.536 57.637 58.100 0.122 0.000 1.283 60 Y CB -0.591 37.934 38.460 0.109 0.000 1.090 60 Y HN 0.338 nan 8.280 nan 0.000 0.526 61 H N -0.399 118.749 119.070 0.130 0.000 2.680 61 H HA -0.147 4.409 4.556 0.000 0.000 0.328 61 H C -0.659 174.724 175.328 0.092 0.000 1.139 61 H CA 0.239 56.332 56.048 0.075 0.000 1.124 61 H CB -1.733 28.069 29.762 0.068 0.000 1.584 61 H HN 0.203 nan 8.280 nan 0.000 0.410 62 I N 1.369 121.945 120.570 0.010 0.000 2.428 62 I HA 0.178 4.348 4.170 0.000 0.000 0.296 62 I C 0.635 176.634 176.117 -0.197 0.000 0.985 62 I CA -0.773 60.434 61.300 -0.155 0.000 1.260 62 I CB 1.170 38.916 38.000 -0.424 0.000 1.389 62 I HN 0.245 nan 8.210 nan 0.000 0.484 63 Q N 3.336 122.953 119.800 -0.305 0.000 2.180 63 Q HA 0.275 4.615 4.340 0.000 0.000 0.241 63 Q C -0.740 175.159 176.000 -0.168 0.000 0.970 63 Q CA -0.693 54.899 55.803 -0.351 0.000 0.919 63 Q CB 1.241 29.496 28.738 -0.805 0.000 1.222 63 Q HN 0.474 nan 8.270 nan 0.000 0.482 64 D N -0.485 119.851 120.400 -0.107 0.000 2.351 64 D HA 0.256 4.897 4.640 0.000 0.000 0.251 64 D C 0.399 176.729 176.300 0.048 0.000 1.137 64 D CA 0.711 54.692 54.000 -0.032 0.000 0.879 64 D CB 0.517 41.303 40.800 -0.022 0.000 1.181 64 D HN 0.711 nan 8.370 nan 0.000 0.448 65 G N 2.898 111.749 108.800 0.084 0.000 2.225 65 G HA2 -0.207 3.753 3.960 0.000 0.000 0.264 65 G HA3 -0.207 3.753 3.960 0.000 0.000 0.264 65 G C 0.050 175.154 174.900 0.339 0.000 1.060 65 G CA 0.160 45.385 45.100 0.208 0.000 0.833 65 G HN 0.755 nan 8.290 nan 0.000 0.498 66 H N -0.538 118.589 119.070 0.094 0.000 2.731 66 H HA 0.575 5.131 4.556 0.000 0.000 0.368 66 H C -0.518 174.908 175.328 0.163 0.000 1.168 66 H CA -0.425 55.702 56.048 0.133 0.000 1.181 66 H CB 1.990 31.801 29.762 0.081 0.000 1.743 66 H HN 0.214 nan 8.280 nan 0.000 0.547 67 S N 2.088 117.901 115.700 0.187 0.000 2.438 67 S HA 0.293 4.763 4.470 0.000 0.000 0.316 67 S C -0.350 174.452 174.600 0.336 0.000 1.084 67 S CA -0.726 57.617 58.200 0.239 0.000 1.107 67 S CB 1.254 64.579 63.200 0.207 0.000 0.981 67 S HN 0.232 nan 8.310 nan 0.000 0.466 68 V N 4.414 124.497 119.914 0.281 0.000 2.459 68 V HA 0.357 4.477 4.120 0.000 0.000 0.295 68 V C 0.007 176.305 176.094 0.339 0.000 1.029 68 V CA -0.721 61.774 62.300 0.325 0.000 0.874 68 V CB 1.218 33.158 31.823 0.194 0.000 0.985 68 V HN 0.855 nan 8.190 nan 0.000 0.438 69 H N 3.516 122.687 119.070 0.169 0.000 2.482 69 H HA 0.577 5.133 4.556 0.000 0.000 0.344 69 H C -0.835 174.558 175.328 0.109 0.000 1.151 69 H CA -0.643 55.480 56.048 0.124 0.000 1.300 69 H CB 2.330 32.150 29.762 0.096 0.000 1.494 69 H HN 0.360 nan 8.280 nan 0.000 0.542 70 L N 1.761 123.090 121.223 0.178 0.000 2.333 70 L HA 0.467 4.807 4.340 0.000 0.000 0.263 70 L C -1.411 175.519 176.870 0.101 0.000 1.014 70 L CA -0.736 54.173 54.840 0.116 0.000 0.820 70 L CB 2.174 44.277 42.059 0.074 0.000 1.352 70 L HN 0.344 nan 8.230 nan 0.000 0.421 71 V N 3.144 123.098 119.914 0.067 0.000 2.623 71 V HA 0.417 4.537 4.120 0.000 0.000 0.304 71 V C -0.550 175.559 176.094 0.025 0.000 1.054 71 V CA -1.018 61.314 62.300 0.054 0.000 0.882 71 V CB 1.939 33.795 31.823 0.054 0.000 1.002 71 V HN 0.664 nan 8.190 nan 0.000 0.424 72 K N 2.441 122.854 120.400 0.021 0.000 2.436 72 K HA 0.184 4.504 4.320 0.000 0.000 0.282 72 K C 0.329 176.932 176.600 0.005 0.000 1.044 72 K CA 0.210 56.499 56.287 0.003 0.000 1.028 72 K CB 0.824 33.328 32.500 0.007 0.000 0.919 72 K HN 0.654 nan 8.250 nan 0.000 0.474 73 S N 3.737 119.435 115.700 -0.004 0.000 2.512 73 S HA 0.058 4.528 4.470 0.000 0.000 0.291 73 S C -0.145 174.454 174.600 -0.002 0.000 1.151 73 S CA -0.793 57.407 58.200 0.000 0.000 1.120 73 S CB 0.664 63.864 63.200 -0.000 0.000 1.029 73 S HN 0.518 nan 8.310 nan 0.000 0.485 74 Q N 0.000 119.801 119.800 0.001 0.000 2.315 74 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 74 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 74 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 74 Q HN 0.000 nan 8.270 nan 0.000 0.481