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 3d5a_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.562 174.600 -0.064 0.000 0.000 4 S CA 0.000 58.134 58.200 -0.109 0.000 0.000 4 S CB 0.000 63.182 63.200 -0.030 0.000 0.000 5 L N 3.546 124.726 121.223 -0.072 0.000 3.826 5 L HA -0.162 4.178 4.340 -0.000 0.000 0.566 5 L C 1.407 178.330 176.870 0.089 0.000 1.217 5 L CA 1.004 55.852 54.840 0.013 0.000 0.823 5 L CB -0.807 41.277 42.059 0.041 0.000 1.381 5 L HN 0.607 nan 8.230 nan 0.000 0.825 6 K N 0.909 121.338 120.400 0.049 0.000 2.155 6 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 6 K C 0.658 177.284 176.600 0.044 0.000 1.052 6 K CA 0.966 57.282 56.287 0.049 0.000 0.948 6 K CB 0.063 32.579 32.500 0.027 0.000 0.728 6 K HN 0.389 nan 8.250 nan 0.000 0.448 7 K N 1.376 121.798 120.400 0.037 0.000 2.142 7 K HA 0.324 4.644 4.320 -0.000 0.000 0.250 7 K C -0.512 176.114 176.600 0.043 0.000 1.148 7 K CA 0.551 56.857 56.287 0.031 0.000 1.040 7 K CB 0.371 32.883 32.500 0.021 0.000 1.569 7 K HN 0.526 nan 8.250 nan 0.000 0.361 8 G N 1.081 109.910 108.800 0.049 0.000 2.788 8 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.301 8 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.301 8 G C -0.330 174.626 174.900 0.094 0.000 1.000 8 G CA -0.897 44.235 45.100 0.054 0.000 1.267 8 G HN 0.281 nan 8.290 nan 0.000 0.578 9 V N 3.226 123.183 119.914 0.072 0.000 2.539 9 V HA 0.211 4.331 4.120 -0.000 0.000 0.294 9 V C 1.504 177.626 176.094 0.046 0.000 0.994 9 V CA 0.754 63.098 62.300 0.073 0.000 1.169 9 V CB -1.221 30.574 31.823 -0.047 0.000 0.898 9 V HN 1.065 nan 8.190 nan 0.000 0.471 10 F N 4.839 124.785 119.950 -0.006 0.000 2.602 10 F HA 0.560 5.087 4.527 -0.000 0.000 0.367 10 F C 0.038 175.834 175.800 -0.006 0.000 1.126 10 F CA -0.381 57.617 58.000 -0.003 0.000 1.321 10 F CB 0.109 39.109 39.000 0.001 0.000 1.094 10 F HN 0.325 nan 8.300 nan 0.000 0.594 11 V N 1.237 121.153 119.914 0.004 0.000 3.298 11 V HA 0.229 4.349 4.120 -0.000 0.000 0.276 11 V C -1.621 174.456 176.094 -0.029 0.000 1.699 11 V CA -0.926 61.323 62.300 -0.086 0.000 1.039 11 V CB 2.070 33.802 31.823 -0.152 0.000 1.243 11 V HN 0.930 nan 8.190 nan 0.000 0.472 12 D N 1.332 121.681 120.400 -0.085 0.000 2.277 12 D HA 0.393 5.033 4.640 -0.000 0.000 0.250 12 D C 0.437 176.642 176.300 -0.158 0.000 1.032 12 D CA 0.315 54.244 54.000 -0.119 0.000 0.947 12 D CB 1.564 42.217 40.800 -0.245 0.000 1.159 12 D HN 0.743 nan 8.370 nan 0.000 0.460 13 D N 0.210 120.561 120.400 -0.080 0.000 2.085 13 D HA -0.213 4.427 4.640 -0.000 0.000 0.199 13 D C 1.555 177.824 176.300 -0.053 0.000 0.981 13 D CA 1.254 55.236 54.000 -0.029 0.000 0.834 13 D CB -0.736 40.094 40.800 0.051 0.000 0.992 13 D HN 0.648 nan 8.370 nan 0.000 0.457 14 H N 0.788 119.868 119.070 0.016 0.000 2.518 14 H HA -0.035 4.521 4.556 0.000 0.000 0.292 14 H C 2.109 177.444 175.328 0.012 0.000 1.068 14 H CA 0.298 56.356 56.048 0.016 0.000 1.275 14 H CB -0.303 29.477 29.762 0.029 0.000 1.375 14 H HN 0.118 nan 8.280 nan 0.000 0.563 15 L N 0.380 121.360 121.223 -0.405 0.000 1.961 15 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 15 L C 2.712 179.500 176.870 -0.135 0.000 1.075 15 L CA 0.940 55.633 54.840 -0.246 0.000 0.749 15 L CB -0.859 41.040 42.059 -0.267 0.000 0.890 15 L HN 0.267 nan 8.230 nan 0.000 0.433 16 L N 0.113 121.262 121.223 -0.123 0.000 2.042 16 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 16 L C 2.596 179.429 176.870 -0.062 0.000 1.076 16 L CA 1.580 56.367 54.840 -0.088 0.000 0.749 16 L CB -0.917 41.100 42.059 -0.070 0.000 0.893 16 L HN 0.365 nan 8.230 nan 0.000 0.432 17 E N 0.028 120.206 120.200 -0.037 0.000 2.012 17 E HA -0.335 4.015 4.350 -0.000 0.000 0.197 17 E C 2.214 178.807 176.600 -0.012 0.000 1.007 17 E CA 1.689 58.084 56.400 -0.009 0.000 0.816 17 E CB -0.057 29.657 29.700 0.024 0.000 0.762 17 E HN 0.192 nan 8.360 nan 0.000 0.451 18 K N 0.187 120.587 120.400 0.000 0.000 2.211 18 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 18 K C 1.793 178.362 176.600 -0.051 0.000 1.047 18 K CA 1.071 57.357 56.287 -0.001 0.000 0.935 18 K CB -0.353 32.167 32.500 0.034 0.000 0.728 18 K HN 0.165 nan 8.250 nan 0.000 0.452 19 V N 0.151 120.009 119.914 -0.094 0.000 3.235 19 V HA 0.044 4.164 4.120 -0.000 0.000 0.259 19 V C 1.716 177.732 176.094 -0.129 0.000 1.133 19 V CA 0.584 62.777 62.300 -0.178 0.000 1.128 19 V CB -0.111 31.568 31.823 -0.240 0.000 0.757 19 V HN 0.299 nan 8.190 nan 0.000 0.469 20 L N 0.421 121.601 121.223 -0.071 0.000 2.044 20 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 20 L C 2.644 179.501 176.870 -0.022 0.000 1.075 20 L CA 2.127 56.943 54.840 -0.040 0.000 0.747 20 L CB -0.516 41.527 42.059 -0.027 0.000 0.903 20 L HN 0.533 nan 8.230 nan 0.000 0.435 21 E N -0.104 120.086 120.200 -0.017 0.000 2.153 21 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 21 E C 2.199 178.803 176.600 0.006 0.000 0.988 21 E CA 0.870 57.269 56.400 -0.002 0.000 0.811 21 E CB -0.205 29.497 29.700 0.002 0.000 0.746 21 E HN 0.322 nan 8.360 nan 0.000 0.466 22 L N 1.217 122.437 121.223 -0.006 0.000 2.093 22 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 22 L C 1.108 178.026 176.870 0.080 0.000 1.085 22 L CA 1.496 56.354 54.840 0.031 0.000 0.755 22 L CB -0.928 41.115 42.059 -0.027 0.000 0.904 22 L HN 0.216 nan 8.230 nan 0.000 0.435 23 N N -0.568 118.159 118.700 0.045 0.000 2.322 23 N HA 0.091 4.831 4.740 -0.000 0.000 0.194 23 N C 1.495 177.025 175.510 0.033 0.000 1.126 23 N CA 0.607 53.694 53.050 0.062 0.000 0.845 23 N CB 0.391 38.910 38.487 0.053 0.000 0.976 23 N HN 0.172 nan 8.380 nan 0.000 0.475 24 A N 0.136 122.970 122.820 0.024 0.000 1.975 24 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 24 A C 1.767 179.362 177.584 0.018 0.000 1.170 24 A CA 1.066 53.112 52.037 0.016 0.000 0.656 24 A CB 0.149 19.155 19.000 0.011 0.000 0.821 24 A HN 0.166 nan 8.150 nan 0.000 0.449 25 K N -2.128 118.287 120.400 0.024 0.000 2.582 25 K HA 0.299 4.619 4.320 -0.000 0.000 0.204 25 K C 0.365 176.981 176.600 0.026 0.000 1.221 25 K CA 0.567 56.867 56.287 0.021 0.000 1.048 25 K CB 0.489 33.000 32.500 0.018 0.000 1.011 25 K HN 0.710 nan 8.250 nan 0.000 0.597 26 G N 2.600 111.423 108.800 0.039 0.000 2.324 26 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.292 26 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.292 26 G C -0.186 174.740 174.900 0.042 0.000 1.079 26 G CA 0.562 45.687 45.100 0.043 0.000 1.026 26 G HN 0.367 nan 8.290 nan 0.000 0.506 27 E N -0.012 120.223 120.200 0.057 0.000 4.599 27 E HA 0.463 4.813 4.350 -0.000 0.000 0.511 27 E C 1.919 178.554 176.600 0.059 0.000 1.366 27 E CA 0.295 56.725 56.400 0.051 0.000 3.281 27 E CB 0.281 30.010 29.700 0.049 0.000 1.717 27 E HN 0.526 nan 8.360 nan 0.000 0.617 28 K N -0.222 120.215 120.400 0.062 0.000 2.696 28 K HA 0.125 4.445 4.320 -0.000 0.000 0.169 28 K C 1.032 177.698 176.600 0.109 0.000 1.126 28 K CA 0.583 56.909 56.287 0.065 0.000 1.251 28 K CB 0.032 32.563 32.500 0.053 0.000 1.753 28 K HN 0.233 nan 8.250 nan 0.000 0.480 29 R N -0.596 119.972 120.500 0.113 0.000 2.366 29 R HA 0.213 4.553 4.340 -0.000 0.000 0.223 29 R C -0.099 176.258 176.300 0.094 0.000 0.861 29 R CA -0.177 56.020 56.100 0.161 0.000 1.226 29 R CB -1.076 29.310 30.300 0.143 0.000 1.693 29 R HN 0.250 nan 8.270 nan 0.000 0.451 30 L N 2.414 123.675 121.223 0.064 0.000 2.559 30 L HA 0.285 4.625 4.340 -0.000 0.000 0.274 30 L C -0.758 176.127 176.870 0.024 0.000 1.205 30 L CA 0.254 55.116 54.840 0.037 0.000 0.907 30 L CB 0.428 42.502 42.059 0.026 0.000 1.153 30 L HN 0.401 nan 8.230 nan 0.000 0.490 31 I N 4.685 125.261 120.570 0.010 0.000 2.612 31 I HA 0.161 4.331 4.170 -0.000 0.000 0.273 31 I C -1.184 174.927 176.117 -0.010 0.000 1.266 31 I CA -0.462 60.846 61.300 0.012 0.000 1.125 31 I CB 0.955 38.964 38.000 0.016 0.000 1.382 31 I HN 0.461 nan 8.210 nan 0.000 0.463 32 K N 5.106 125.475 120.400 -0.052 0.000 2.292 32 K HA 0.391 4.711 4.320 -0.000 0.000 0.290 32 K C 0.187 176.768 176.600 -0.031 0.000 1.083 32 K CA -0.186 55.988 56.287 -0.190 0.000 0.918 32 K CB 0.825 33.024 32.500 -0.502 0.000 1.089 32 K HN 0.607 nan 8.250 nan 0.000 0.473 33 T N 1.082 115.623 114.554 -0.022 0.000 2.923 33 T HA 0.333 4.683 4.350 -0.000 0.000 0.281 33 T C -0.345 174.393 174.700 0.064 0.000 0.995 33 T CA -0.610 61.605 62.100 0.191 0.000 0.985 33 T CB 0.592 69.566 68.868 0.177 0.000 1.114 33 T HN 0.678 nan 8.240 nan 0.000 0.548 34 W N 1.727 123.150 121.300 0.205 0.000 2.190 34 W HA 0.253 4.913 4.660 -0.000 0.000 0.337 34 W C 0.317 176.937 176.519 0.168 0.000 0.911 34 W CA -0.465 56.984 57.345 0.173 0.000 1.925 34 W CB 0.268 29.779 29.460 0.084 0.000 1.134 34 W HN 0.743 nan 8.180 nan 0.000 0.536 35 S N -0.009 115.879 115.700 0.313 0.000 2.150 35 S HA 0.237 4.707 4.470 -0.000 0.000 0.171 35 S C 0.762 175.447 174.600 0.141 0.000 1.620 35 S CA -0.739 57.595 58.200 0.224 0.000 1.190 35 S CB 0.121 63.440 63.200 0.199 0.000 1.102 35 S HN 0.365 nan 8.310 nan 0.000 0.464 36 R N 1.069 121.648 120.500 0.131 0.000 2.323 36 R HA 0.084 4.424 4.340 -0.000 0.000 0.198 36 R C 1.201 177.565 176.300 0.106 0.000 0.988 36 R CA 0.145 56.301 56.100 0.095 0.000 1.041 36 R CB -0.467 29.877 30.300 0.072 0.000 0.926 36 R HN 0.532 nan 8.270 nan 0.000 0.476 37 R N 0.743 121.324 120.500 0.134 0.000 2.276 37 R HA 0.093 4.433 4.340 -0.000 0.000 0.196 37 R C 0.776 177.228 176.300 0.254 0.000 0.961 37 R CA 0.497 56.704 56.100 0.179 0.000 1.024 37 R CB -0.158 30.240 30.300 0.164 0.000 0.940 37 R HN 0.222 nan 8.270 nan 0.000 0.480 38 S N -0.527 115.251 115.700 0.129 0.000 2.661 38 S HA 0.383 4.853 4.470 -0.000 0.000 0.265 38 S C -0.025 174.474 174.600 -0.169 0.000 1.225 38 S CA -0.614 57.581 58.200 -0.008 0.000 0.986 38 S CB 1.160 64.332 63.200 -0.047 0.000 1.008 38 S HN 0.133 nan 8.310 nan 0.000 0.565 39 T N 1.300 115.603 114.554 -0.418 0.000 2.823 39 T HA 0.460 4.810 4.350 -0.000 0.000 0.279 39 T C 0.174 174.757 174.700 -0.195 0.000 0.998 39 T CA -0.547 61.323 62.100 -0.384 0.000 0.994 39 T CB 0.470 68.932 68.868 -0.675 0.000 0.960 39 T HN 0.556 nan 8.240 nan 0.000 0.448 40 I N 2.701 123.222 120.570 -0.081 0.000 2.752 40 I HA 0.026 4.196 4.170 -0.000 0.000 0.289 40 I C 0.339 176.414 176.117 -0.070 0.000 1.197 40 I CA -0.190 61.086 61.300 -0.040 0.000 1.432 40 I CB 0.210 38.232 38.000 0.035 0.000 1.359 40 I HN 0.231 nan 8.210 nan 0.000 0.571 41 V N 8.493 128.364 119.914 -0.071 0.000 2.546 41 V HA 0.090 4.210 4.120 -0.000 0.000 0.284 41 V C -1.212 174.856 176.094 -0.043 0.000 1.050 41 V CA -1.104 61.154 62.300 -0.069 0.000 0.981 41 V CB 0.987 32.764 31.823 -0.078 0.000 0.990 41 V HN 0.651 nan 8.190 nan 0.000 0.474 42 P HA -0.234 nan 4.420 nan 0.000 0.212 42 P C 1.158 178.451 177.300 -0.011 0.000 1.174 42 P CA 1.240 64.327 63.100 -0.022 0.000 0.934 42 P CB 0.207 31.894 31.700 -0.021 0.000 0.791 43 E N -1.350 118.846 120.200 -0.007 0.000 2.335 43 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 43 E C 0.523 177.151 176.600 0.047 0.000 1.150 43 E CA -0.050 56.357 56.400 0.012 0.000 1.001 43 E CB -0.519 29.187 29.700 0.011 0.000 1.127 43 E HN 0.027 nan 8.360 nan 0.000 0.462 44 M N 0.390 120.014 119.600 0.040 0.000 2.453 44 M HA 0.056 4.536 4.480 -0.000 0.000 0.239 44 M C -0.182 176.220 176.300 0.170 0.000 1.151 44 M CA -0.171 55.203 55.300 0.123 0.000 0.989 44 M CB 0.525 33.118 32.600 -0.012 0.000 1.548 44 M HN -0.062 nan 8.290 nan 0.000 0.479 45 V N -1.177 118.753 119.914 0.028 0.000 2.585 45 V HA 0.651 4.771 4.120 -0.000 0.000 0.296 45 V C 1.195 177.161 176.094 -0.214 0.000 1.035 45 V CA 0.258 62.505 62.300 -0.089 0.000 1.084 45 V CB -0.151 31.638 31.823 -0.058 0.000 0.953 45 V HN 0.738 nan 8.190 nan 0.000 0.483 46 G N 2.327 110.890 108.800 -0.395 0.000 2.179 46 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 46 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 46 G C 0.061 174.561 174.900 -0.667 0.000 0.990 46 G CA 0.192 45.026 45.100 -0.445 0.000 0.646 46 G HN 1.034 nan 8.290 nan 0.000 0.517 47 H N 0.145 118.926 119.070 -0.483 0.000 2.544 47 H HA 0.651 5.207 4.556 -0.000 0.000 0.342 47 H C -0.484 174.616 175.328 -0.379 0.000 1.185 47 H CA 0.446 56.312 56.048 -0.303 0.000 1.264 47 H CB 1.721 31.379 29.762 -0.174 0.000 1.607 47 H HN 0.083 nan 8.280 nan 0.000 0.550 48 T N 3.135 117.694 114.554 0.008 0.000 2.934 48 T HA 0.292 4.642 4.350 -0.000 0.000 0.328 48 T C 0.189 174.914 174.700 0.041 0.000 1.068 48 T CA -0.592 61.533 62.100 0.042 0.000 1.018 48 T CB -0.233 68.732 68.868 0.162 0.000 1.009 48 T HN 0.231 nan 8.240 nan 0.000 0.471 49 I N 2.524 123.105 120.570 0.018 0.000 2.352 49 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 49 I C 0.931 177.064 176.117 0.026 0.000 1.036 49 I CA -0.510 60.800 61.300 0.016 0.000 1.336 49 I CB 0.891 38.895 38.000 0.007 0.000 1.407 49 I HN 0.641 nan 8.210 nan 0.000 0.497 50 A N 7.090 129.918 122.820 0.013 0.000 3.063 50 A HA 0.410 4.730 4.320 -0.000 0.000 0.263 50 A C 0.225 177.840 177.584 0.052 0.000 1.736 50 A CA -0.444 51.609 52.037 0.026 0.000 1.408 50 A CB -0.918 18.065 19.000 -0.028 0.000 1.108 50 A HN 0.510 nan 8.150 nan 0.000 0.621 51 V N 2.004 121.939 119.914 0.035 0.000 2.585 51 V HA -0.043 4.077 4.120 -0.000 0.000 0.296 51 V C 0.500 176.574 176.094 -0.034 0.000 1.035 51 V CA 0.074 62.378 62.300 0.007 0.000 1.084 51 V CB -0.400 31.433 31.823 0.017 0.000 0.953 51 V HN 0.671 nan 8.190 nan 0.000 0.483 52 Y N 5.276 125.388 120.300 -0.314 0.000 2.296 52 Y HA 0.250 4.800 4.550 -0.000 0.000 0.343 52 Y C 1.272 177.019 175.900 -0.255 0.000 1.292 52 Y CA -0.082 57.720 58.100 -0.498 0.000 1.490 52 Y CB 0.788 38.698 38.460 -0.917 0.000 1.359 52 Y HN 0.831 nan 8.280 nan 0.000 0.599 53 N N 1.266 119.555 118.700 -0.686 0.000 2.600 53 N HA 0.235 4.975 4.740 -0.000 0.000 0.246 53 N C 0.431 175.695 175.510 -0.409 0.000 1.454 53 N CA 0.220 53.058 53.050 -0.354 0.000 1.120 53 N CB 0.436 38.779 38.487 -0.240 0.000 1.478 53 N HN 0.948 nan 8.380 nan 0.000 0.541 54 G N 1.680 110.209 108.800 -0.453 0.000 2.900 54 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.223 54 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.223 54 G C 0.787 175.473 174.900 -0.358 0.000 1.293 54 G CA 1.115 46.113 45.100 -0.170 0.000 0.792 54 G HN 0.496 nan 8.290 nan 0.000 0.527 55 K N 1.024 121.105 120.400 -0.531 0.000 2.103 55 K HA 0.343 4.663 4.320 -0.000 0.000 0.215 55 K C 1.771 178.067 176.600 -0.505 0.000 1.027 55 K CA 1.737 57.809 56.287 -0.358 0.000 0.953 55 K CB -0.343 32.019 32.500 -0.230 0.000 0.904 55 K HN 0.792 nan 8.250 nan 0.000 0.454 56 Q N -1.566 117.896 119.800 -0.563 0.000 3.323 56 Q HA 0.332 4.672 4.340 -0.000 0.000 0.329 56 Q C -0.749 174.898 176.000 -0.588 0.000 0.939 56 Q CA -0.918 54.629 55.803 -0.426 0.000 0.828 56 Q CB 0.822 29.489 28.738 -0.118 0.000 1.564 56 Q HN 0.213 nan 8.270 nan 0.000 0.463 57 H N 1.056 120.080 119.070 -0.078 0.000 2.541 57 H HA 0.334 4.890 4.556 -0.000 0.000 0.316 57 H C -0.471 174.816 175.328 -0.069 0.000 1.043 57 H CA -0.527 55.472 56.048 -0.081 0.000 1.232 57 H CB 1.613 31.346 29.762 -0.047 0.000 1.406 57 H HN 0.468 nan 8.280 nan 0.000 0.469 58 V N 2.577 122.496 119.914 0.008 0.000 2.439 58 V HA 0.170 4.290 4.120 -0.000 0.000 0.271 58 V C -2.078 174.042 176.094 0.043 0.000 1.040 58 V CA -1.911 60.397 62.300 0.012 0.000 1.002 58 V CB 0.862 32.680 31.823 -0.009 0.000 1.000 58 V HN 0.546 nan 8.190 nan 0.000 0.477 59 P HA 0.101 nan 4.420 nan 0.000 0.231 59 P C -0.082 177.260 177.300 0.071 0.000 1.756 59 P CA 0.279 63.413 63.100 0.058 0.000 0.990 59 P CB 0.588 32.318 31.700 0.050 0.000 1.973 60 V N 3.500 123.456 119.914 0.070 0.000 2.432 60 V HA 0.130 4.250 4.120 -0.000 0.000 0.271 60 V C 0.326 176.477 176.094 0.096 0.000 1.046 60 V CA -0.461 61.886 62.300 0.079 0.000 0.945 60 V CB 0.082 31.952 31.823 0.079 0.000 0.992 60 V HN 0.160 nan 8.190 nan 0.000 0.471 61 Y N 6.555 126.833 120.300 -0.037 0.000 2.697 61 Y HA 0.551 5.101 4.550 -0.000 0.000 0.471 61 Y C 0.249 176.107 175.900 -0.069 0.000 1.418 61 Y CA 0.192 58.266 58.100 -0.044 0.000 2.076 61 Y CB 0.620 39.045 38.460 -0.058 0.000 1.805 61 Y HN 0.646 nan 8.280 nan 0.000 0.660 62 I N -0.240 120.070 120.570 -0.432 0.000 2.771 62 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 62 I C -0.938 175.038 176.117 -0.235 0.000 1.527 62 I CA 0.085 61.186 61.300 -0.331 0.000 1.024 62 I CB 1.729 39.539 38.000 -0.317 0.000 1.388 62 I HN 0.634 nan 8.210 nan 0.000 0.447 63 T N 2.889 117.368 114.554 -0.126 0.000 2.696 63 T HA 0.375 4.725 4.350 -0.000 0.000 0.291 63 T C 0.646 175.316 174.700 -0.050 0.000 1.095 63 T CA 0.307 62.379 62.100 -0.048 0.000 1.026 63 T CB 1.227 70.094 68.868 -0.002 0.000 1.390 63 T HN 0.729 nan 8.240 nan 0.000 0.513 64 E N 0.909 121.096 120.200 -0.021 0.000 2.110 64 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 64 E C 1.261 177.863 176.600 0.003 0.000 0.988 64 E CA 1.702 58.097 56.400 -0.009 0.000 0.804 64 E CB -0.289 29.410 29.700 -0.001 0.000 0.745 64 E HN 0.468 nan 8.360 nan 0.000 0.458 65 N N 1.181 119.880 118.700 -0.001 0.000 2.188 65 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 65 N C 0.783 176.338 175.510 0.074 0.000 1.018 65 N CA 1.597 54.665 53.050 0.030 0.000 0.858 65 N CB -0.212 38.283 38.487 0.012 0.000 0.989 65 N HN 0.445 nan 8.380 nan 0.000 0.426 66 M N -0.408 119.183 119.600 -0.014 0.000 2.664 66 M HA 0.364 4.844 4.480 -0.000 0.000 0.332 66 M C -0.555 175.805 176.300 0.100 0.000 1.354 66 M CA -0.097 55.215 55.300 0.020 0.000 1.399 66 M CB 0.869 33.159 32.600 -0.516 0.000 1.224 66 M HN -0.221 nan 8.290 nan 0.000 0.479 67 V N 2.016 122.039 119.914 0.181 0.000 3.629 67 V HA 0.186 4.306 4.120 -0.000 0.000 0.194 67 V C 2.078 178.209 176.094 0.061 0.000 1.343 67 V CA 1.089 63.441 62.300 0.086 0.000 1.292 67 V CB -0.191 31.649 31.823 0.028 0.000 1.287 67 V HN 0.844 nan 8.190 nan 0.000 0.554 68 G N 0.606 109.409 108.800 0.004 0.000 2.527 68 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 68 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 68 G C 0.643 175.441 174.900 -0.170 0.000 1.117 68 G CA 0.603 45.632 45.100 -0.118 0.000 0.759 68 G HN 0.533 nan 8.290 nan 0.000 0.556 69 H N -0.006 119.116 119.070 0.086 0.000 2.509 69 H HA 0.311 4.867 4.556 -0.000 0.000 0.359 69 H C 0.230 175.584 175.328 0.043 0.000 1.253 69 H CA -0.357 55.731 56.048 0.067 0.000 1.373 69 H CB 0.947 30.759 29.762 0.084 0.000 1.555 69 H HN -0.010 nan 8.280 nan 0.000 0.586 70 K N 1.008 121.494 120.400 0.143 0.000 2.117 70 K HA 0.154 4.474 4.320 -0.000 0.000 0.240 70 K C 1.546 178.207 176.600 0.102 0.000 1.031 70 K CA -0.565 55.772 56.287 0.084 0.000 0.909 70 K CB 0.671 33.230 32.500 0.099 0.000 1.097 70 K HN 0.456 nan 8.250 nan 0.000 0.492 71 L N 0.707 121.979 121.223 0.082 0.000 2.478 71 L HA -0.015 4.325 4.340 -0.000 0.000 0.223 71 L C 1.855 178.773 176.870 0.081 0.000 1.140 71 L CA 0.996 55.898 54.840 0.103 0.000 0.842 71 L CB -0.302 41.797 42.059 0.066 0.000 0.953 71 L HN 0.825 nan 8.230 nan 0.000 0.452 72 G N -1.140 107.684 108.800 0.041 0.000 2.603 72 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 72 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 72 G C 1.366 176.221 174.900 -0.075 0.000 1.140 72 G CA -0.153 44.949 45.100 0.004 0.000 0.800 72 G HN 0.164 nan 8.290 nan 0.000 0.533 73 E N 0.496 120.594 120.200 -0.170 0.000 2.085 73 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 73 E C 0.348 176.587 176.600 -0.601 0.000 0.994 73 E CA 0.779 56.901 56.400 -0.463 0.000 0.801 73 E CB -0.204 29.051 29.700 -0.743 0.000 0.743 73 E HN 0.529 nan 8.360 nan 0.000 0.453 74 F N -0.164 119.771 119.950 -0.026 0.000 2.848 74 F HA 0.458 4.985 4.527 0.000 0.000 0.321 74 F C 0.015 175.801 175.800 -0.024 0.000 1.281 74 F CA -0.442 57.538 58.000 -0.033 0.000 1.209 74 F CB 0.811 39.793 39.000 -0.030 0.000 1.152 74 F HN -0.205 nan 8.300 nan 0.000 0.521 75 A N 1.457 124.310 122.820 0.055 0.000 2.686 75 A HA 0.504 4.824 4.320 -0.000 0.000 0.299 75 A C -2.759 174.811 177.584 -0.024 0.000 1.151 75 A CA -1.177 50.873 52.037 0.022 0.000 0.851 75 A CB 0.570 19.582 19.000 0.020 0.000 1.448 75 A HN 0.028 nan 8.150 nan 0.000 0.404 76 P HA 0.135 nan 4.420 nan 0.000 0.269 76 P C 0.737 178.000 177.300 -0.062 0.000 1.211 76 P CA 0.907 63.980 63.100 -0.045 0.000 0.781 76 P CB 0.816 32.493 31.700 -0.039 0.000 0.877 77 T N -2.113 112.407 114.554 -0.056 0.000 3.048 77 T HA 0.187 4.537 4.350 -0.000 0.000 0.254 77 T C 0.723 175.395 174.700 -0.046 0.000 0.942 77 T CA -0.229 61.835 62.100 -0.060 0.000 0.931 77 T CB 0.272 69.114 68.868 -0.043 0.000 1.220 77 T HN 0.245 nan 8.240 nan 0.000 0.503 78 R N 1.929 122.410 120.500 -0.032 0.000 2.474 78 R HA 0.613 4.953 4.340 -0.000 0.000 0.295 78 R C -0.614 175.686 176.300 -0.000 0.000 0.980 78 R CA -0.498 55.594 56.100 -0.013 0.000 0.934 78 R CB 1.253 31.549 30.300 -0.006 0.000 1.101 78 R HN 0.166 nan 8.270 nan 0.000 0.469 79 T N 2.596 117.164 114.554 0.023 0.000 2.930 79 T HA -0.034 4.316 4.350 -0.000 0.000 0.306 79 T C -0.258 174.525 174.700 0.140 0.000 1.045 79 T CA 0.287 62.422 62.100 0.058 0.000 1.134 79 T CB 0.017 68.916 68.868 0.052 0.000 0.961 79 T HN 0.648 nan 8.240 nan 0.000 0.545 80 Y N 2.036 122.325 120.300 -0.018 0.000 3.018 80 Y HA -0.241 4.309 4.550 -0.000 0.000 0.181 80 Y C -0.193 175.699 175.900 -0.013 0.000 1.542 80 Y CA 0.264 58.356 58.100 -0.013 0.000 0.975 80 Y CB -0.889 37.565 38.460 -0.011 0.000 1.379 80 Y HN 0.543 nan 8.280 nan 0.000 0.423 81 R N 0.000 120.393 120.500 -0.179 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.980 56.100 -0.201 0.000 0.921 81 R CB 0.000 30.242 30.300 -0.096 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535