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 3q0h_1_B DATA FIRST_RESID 25 DATA SEQUENCE GTIETTGNIS AEKGGSIILQ cHLSSTTAQV TQVNWEQQDQ LLAICNADLG DATA SEQUENCE WHISPSFKDR VAPGPGLGLT LQSLTVNDTG EYFcIYHTYP DGTYTGRIFL DATA SEQUENCE EVLESSV 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 25 G C 0.000 175.076 174.900 0.294 0.000 0.946 25 G CA 0.000 45.232 45.100 0.220 0.000 0.502 26 T N -0.774 113.878 114.554 0.164 0.000 2.903 26 T HA 0.628 4.985 4.350 0.012 0.000 0.299 26 T C -1.162 173.533 174.700 -0.007 0.000 1.093 26 T CA -0.606 61.573 62.100 0.133 0.000 1.002 26 T CB 1.443 70.347 68.868 0.061 0.000 1.127 26 T HN 0.501 nan 8.240 nan 0.000 0.488 27 I N 3.488 124.063 120.570 0.009 0.000 2.321 27 I HA 0.392 4.569 4.170 0.012 0.000 0.291 27 I C -0.087 175.990 176.117 -0.066 0.000 0.998 27 I CA -0.563 60.657 61.300 -0.133 0.000 1.227 27 I CB 1.577 39.488 38.000 -0.149 0.000 1.368 27 I HN 0.761 nan 8.210 nan 0.000 0.466 28 E N 3.724 123.893 120.200 -0.052 0.000 2.222 28 E HA 0.512 4.870 4.350 0.012 0.000 0.272 28 E C 0.011 176.616 176.600 0.008 0.000 0.982 28 E CA -0.416 55.987 56.400 0.005 0.000 0.842 28 E CB 1.722 31.451 29.700 0.048 0.000 1.144 28 E HN 0.673 nan 8.360 nan 0.000 0.397 29 T N -2.986 111.586 114.554 0.029 0.000 2.742 29 T HA 0.340 4.698 4.350 0.012 0.000 0.282 29 T C 0.786 175.524 174.700 0.064 0.000 1.025 29 T CA -0.276 61.859 62.100 0.058 0.000 1.020 29 T CB 1.036 69.936 68.868 0.054 0.000 1.317 29 T HN 0.418 nan 8.240 nan 0.000 0.538 30 T N -2.002 112.599 114.554 0.078 0.000 3.148 30 T HA 0.478 4.835 4.350 0.012 0.000 0.253 30 T C 1.584 176.310 174.700 0.043 0.000 1.134 30 T CA 0.607 62.737 62.100 0.050 0.000 1.051 30 T CB -1.070 67.819 68.868 0.034 0.000 0.959 30 T HN 1.778 nan 8.240 nan 0.000 0.525 31 G N 2.106 110.938 108.800 0.052 0.000 2.514 31 G HA2 -0.284 3.684 3.960 0.012 0.000 0.265 31 G HA3 -0.284 3.684 3.960 0.012 0.000 0.265 31 G C -0.309 174.637 174.900 0.076 0.000 1.150 31 G CA -0.096 45.036 45.100 0.053 0.000 0.959 31 G HN 0.746 nan 8.290 nan 0.000 0.556 32 N N 1.162 119.909 118.700 0.078 0.000 2.527 32 N HA 0.555 5.303 4.740 0.012 0.000 0.236 32 N C -0.332 175.235 175.510 0.095 0.000 0.999 32 N CA -0.307 52.816 53.050 0.121 0.000 0.935 32 N CB 0.085 38.625 38.487 0.089 0.000 1.132 32 N HN 0.886 nan 8.380 nan 0.000 0.511 33 I N -0.094 120.530 120.570 0.090 0.000 2.892 33 I HA 0.733 4.910 4.170 0.012 0.000 0.306 33 I C -0.041 176.095 176.117 0.033 0.000 1.078 33 I CA -1.256 60.067 61.300 0.039 0.000 1.032 33 I CB 1.690 39.689 38.000 -0.002 0.000 1.229 33 I HN 0.337 nan 8.210 nan 0.000 0.435 34 S N 1.996 117.705 115.700 0.015 0.000 2.599 34 S HA 1.031 5.508 4.470 0.012 0.000 0.294 34 S C -0.620 173.969 174.600 -0.019 0.000 1.094 34 S CA -0.259 57.945 58.200 0.007 0.000 0.931 34 S CB 1.779 64.995 63.200 0.026 0.000 1.093 34 S HN 1.673 nan 8.310 nan 0.000 0.488 35 A N 0.617 123.422 122.820 -0.026 0.000 2.609 35 A HA 0.746 5.073 4.320 0.012 0.000 0.291 35 A C -1.114 176.455 177.584 -0.026 0.000 1.096 35 A CA -0.776 51.240 52.037 -0.035 0.000 0.684 35 A CB 1.208 20.173 19.000 -0.059 0.000 1.282 35 A HN 0.950 nan 8.150 nan 0.000 0.412 36 E N 1.043 121.228 120.200 -0.025 0.000 2.266 36 E HA 0.329 4.686 4.350 0.012 0.000 0.277 36 E C -0.016 176.571 176.600 -0.021 0.000 1.018 36 E CA -0.616 55.773 56.400 -0.018 0.000 0.840 36 E CB 0.767 30.457 29.700 -0.017 0.000 1.082 36 E HN 0.572 nan 8.360 nan 0.000 0.395 37 K N 2.701 123.092 120.400 -0.015 0.000 2.530 37 K HA -0.074 4.254 4.320 0.012 0.000 0.280 37 K C 0.661 177.249 176.600 -0.019 0.000 1.004 37 K CA 1.321 57.599 56.287 -0.016 0.000 1.071 37 K CB -0.101 32.393 32.500 -0.009 0.000 0.876 37 K HN 0.794 nan 8.250 nan 0.000 0.487 38 G N 2.407 111.194 108.800 -0.023 0.000 2.253 38 G HA2 -0.260 3.707 3.960 0.012 0.000 0.251 38 G HA3 -0.260 3.707 3.960 0.012 0.000 0.251 38 G C 0.476 175.358 174.900 -0.031 0.000 0.998 38 G CA 0.123 45.208 45.100 -0.025 0.000 0.621 38 G HN 0.991 nan 8.290 nan 0.000 0.524 39 G N -0.362 108.418 108.800 -0.034 0.000 2.508 39 G HA2 0.605 4.572 3.960 0.012 0.000 0.278 39 G HA3 0.605 4.572 3.960 0.012 0.000 0.278 39 G C 0.070 174.938 174.900 -0.053 0.000 1.389 39 G CA 0.788 45.863 45.100 -0.041 0.000 1.050 39 G HN 0.994 nan 8.290 nan 0.000 0.522 40 S N -1.524 114.138 115.700 -0.063 0.000 2.634 40 S HA 0.678 5.156 4.470 0.012 0.000 0.296 40 S C -0.942 173.597 174.600 -0.100 0.000 1.104 40 S CA -0.361 57.789 58.200 -0.084 0.000 0.920 40 S CB 1.809 64.959 63.200 -0.083 0.000 1.111 40 S HN 0.643 nan 8.310 nan 0.000 0.493 41 I N 1.256 121.744 120.570 -0.137 0.000 2.692 41 I HA 0.487 4.664 4.170 0.012 0.000 0.293 41 I C -1.738 174.259 176.117 -0.201 0.000 1.200 41 I CA -0.894 60.312 61.300 -0.156 0.000 1.036 41 I CB 1.160 39.057 38.000 -0.172 0.000 1.258 41 I HN 0.619 nan 8.210 nan 0.000 0.421 42 I N 7.722 128.188 120.570 -0.173 0.000 2.379 42 I HA 0.215 4.393 4.170 0.012 0.000 0.290 42 I C -0.481 175.498 176.117 -0.230 0.000 1.063 42 I CA -0.265 60.918 61.300 -0.195 0.000 1.351 42 I CB 0.597 38.526 38.000 -0.118 0.000 1.410 42 I HN 0.340 nan 8.210 nan 0.000 0.505 43 L N 7.008 128.003 121.223 -0.380 0.000 2.276 43 L HA 0.437 4.784 4.340 0.012 0.000 0.286 43 L C -0.209 176.521 176.870 -0.234 0.000 1.061 43 L CA -0.240 54.341 54.840 -0.432 0.000 0.807 43 L CB 1.040 42.529 42.059 -0.949 0.000 1.177 43 L HN 0.557 nan 8.230 nan 0.000 0.429 44 Q N 2.352 122.236 119.800 0.139 0.000 2.379 44 Q HA 0.602 4.950 4.340 0.012 0.000 0.278 44 Q C -1.627 174.612 176.000 0.397 0.000 1.068 44 Q CA -0.297 55.707 55.803 0.334 0.000 0.816 44 Q CB 2.317 31.154 28.738 0.165 0.000 1.387 44 Q HN 0.710 nan 8.270 nan 0.000 0.413 45 c N 1.253 120.096 118.600 0.404 0.000 3.044 45 c HA 0.861 5.438 4.570 0.012 0.000 0.315 45 c C -1.305 172.907 174.090 0.202 0.000 1.320 45 c CA -0.488 55.937 56.329 0.159 0.000 1.582 45 c CB 1.820 44.255 42.510 -0.126 0.000 2.039 45 c HN 1.013 nan 8.230 nan 0.000 0.466 46 H N 0.175 119.203 119.070 -0.070 0.000 3.087 46 H HA 0.583 5.145 4.556 0.011 0.000 0.348 46 H C -1.589 173.652 175.328 -0.145 0.000 1.092 46 H CA -0.448 55.591 56.048 -0.015 0.000 1.285 46 H CB 1.040 30.819 29.762 0.028 0.000 1.875 46 H HN 0.625 nan 8.280 nan 0.000 0.512 47 L N 4.160 124.997 121.223 -0.644 0.000 2.262 47 L HA 0.639 4.986 4.340 0.012 0.000 0.288 47 L C -0.990 175.570 176.870 -0.517 0.000 1.035 47 L CA 0.251 54.749 54.840 -0.569 0.000 0.820 47 L CB 0.930 42.669 42.059 -0.534 0.000 1.204 47 L HN 0.563 nan 8.230 nan 0.000 0.424 48 S N 2.223 117.774 115.700 -0.248 0.000 2.690 48 S HA 0.579 5.056 4.470 0.012 0.000 0.291 48 S C 0.582 175.153 174.600 -0.047 0.000 1.138 48 S CA -0.217 57.939 58.200 -0.072 0.000 1.013 48 S CB 1.595 64.825 63.200 0.049 0.000 1.053 48 S HN 0.774 nan 8.310 nan 0.000 0.539 49 S N -0.089 115.609 115.700 -0.002 0.000 3.490 49 S HA -0.136 4.341 4.470 0.012 0.000 0.301 49 S C -0.082 174.529 174.600 0.018 0.000 1.233 49 S CA 1.334 59.544 58.200 0.016 0.000 0.914 49 S CB -1.521 61.696 63.200 0.029 0.000 1.047 49 S HN 0.917 nan 8.310 nan 0.000 0.602 50 T N 0.185 114.736 114.554 -0.006 0.000 2.982 50 T HA 0.506 4.863 4.350 0.012 0.000 0.321 50 T C 0.643 175.335 174.700 -0.014 0.000 1.229 50 T CA 0.136 62.240 62.100 0.006 0.000 1.044 50 T CB 1.545 70.441 68.868 0.048 0.000 1.184 50 T HN 0.237 nan 8.240 nan 0.000 0.477 51 T N 1.407 115.961 114.554 -0.001 0.000 3.272 51 T HA 0.504 4.861 4.350 0.012 0.000 0.250 51 T C 0.939 175.641 174.700 0.003 0.000 1.082 51 T CA 0.027 62.127 62.100 0.001 0.000 0.968 51 T CB -0.304 68.570 68.868 0.009 0.000 1.015 51 T HN 0.828 nan 8.240 nan 0.000 0.563 52 A N 1.934 124.753 122.820 -0.002 0.000 2.498 52 A HA 0.343 4.670 4.320 0.012 0.000 0.239 52 A C 0.441 178.037 177.584 0.020 0.000 1.068 52 A CA -0.313 51.734 52.037 0.017 0.000 0.766 52 A CB 0.202 19.229 19.000 0.044 0.000 1.003 52 A HN 0.382 nan 8.150 nan 0.000 0.497 53 Q N 1.228 121.066 119.800 0.063 0.000 2.274 53 Q HA 0.368 4.716 4.340 0.012 0.000 0.256 53 Q C -0.528 175.495 176.000 0.038 0.000 0.927 53 Q CA -0.314 55.518 55.803 0.049 0.000 0.939 53 Q CB 1.478 30.262 28.738 0.076 0.000 1.201 53 Q HN 0.452 nan 8.270 nan 0.000 0.426 54 V N 2.965 122.860 119.914 -0.031 0.000 2.461 54 V HA 0.155 4.282 4.120 0.012 0.000 0.275 54 V C 1.332 177.378 176.094 -0.080 0.000 1.047 54 V CA 0.224 62.473 62.300 -0.085 0.000 0.955 54 V CB 1.008 32.681 31.823 -0.251 0.000 0.988 54 V HN 0.974 nan 8.190 nan 0.000 0.471 55 T N 0.958 115.492 114.554 -0.033 0.000 2.990 55 T HA 0.229 4.586 4.350 0.012 0.000 0.249 55 T C 0.348 175.015 174.700 -0.055 0.000 1.039 55 T CA 0.055 62.135 62.100 -0.035 0.000 1.036 55 T CB 0.362 69.233 68.868 0.005 0.000 0.994 55 T HN 0.568 nan 8.240 nan 0.000 0.489 56 Q N 0.192 119.976 119.800 -0.028 0.000 2.391 56 Q HA 0.599 4.946 4.340 0.012 0.000 0.279 56 Q C -2.426 173.538 176.000 -0.061 0.000 1.028 56 Q CA -0.782 55.008 55.803 -0.022 0.000 0.836 56 Q CB 2.698 31.483 28.738 0.078 0.000 1.414 56 Q HN 0.155 nan 8.270 nan 0.000 0.397 57 V N 2.957 122.789 119.914 -0.136 0.000 2.588 57 V HA 0.546 4.673 4.120 0.012 0.000 0.304 57 V C -0.999 175.089 176.094 -0.009 0.000 1.042 57 V CA -0.858 61.346 62.300 -0.160 0.000 0.877 57 V CB 2.024 33.664 31.823 -0.304 0.000 0.996 57 V HN 0.755 nan 8.190 nan 0.000 0.425 58 N N 2.546 121.236 118.700 -0.017 0.000 2.362 58 N HA 0.578 5.326 4.740 0.012 0.000 0.298 58 N C -1.501 173.977 175.510 -0.053 0.000 1.048 58 N CA -0.387 52.704 53.050 0.069 0.000 0.858 58 N CB 1.675 40.226 38.487 0.105 0.000 1.218 58 N HN 0.666 nan 8.380 nan 0.000 0.488 59 W N 1.362 122.770 121.300 0.181 0.000 2.471 59 W HA 0.387 5.052 4.660 0.009 0.000 0.318 59 W C -0.037 176.541 176.519 0.098 0.000 1.034 59 W CA -0.453 56.987 57.345 0.159 0.000 1.224 59 W CB 1.086 30.628 29.460 0.136 0.000 1.335 59 W HN 0.451 nan 8.180 nan 0.000 0.452 60 E N 2.119 122.532 120.200 0.356 0.000 2.392 60 E HA 0.436 4.793 4.350 0.012 0.000 0.279 60 E C -1.181 175.573 176.600 0.257 0.000 0.964 60 E CA -1.004 55.526 56.400 0.216 0.000 0.777 60 E CB 1.931 31.711 29.700 0.133 0.000 1.249 60 E HN 0.434 nan 8.360 nan 0.000 0.449 61 Q N 0.309 120.185 119.800 0.126 0.000 2.427 61 Q HA 0.154 4.501 4.340 0.012 0.000 0.232 61 Q C 0.698 176.768 176.000 0.116 0.000 1.018 61 Q CA -0.867 55.006 55.803 0.117 0.000 0.965 61 Q CB 1.159 29.847 28.738 -0.083 0.000 1.232 61 Q HN 0.617 nan 8.270 nan 0.000 0.510 62 Q N 1.112 120.983 119.800 0.118 0.000 2.096 62 Q HA -0.209 4.138 4.340 0.012 0.000 0.204 62 Q C 1.017 177.027 176.000 0.017 0.000 0.982 62 Q CA 2.393 58.217 55.803 0.035 0.000 0.850 62 Q CB 0.012 28.787 28.738 0.062 0.000 0.901 62 Q HN 0.767 nan 8.270 nan 0.000 0.422 63 D N -0.798 119.623 120.400 0.036 0.000 2.327 63 D HA -0.051 4.596 4.640 0.012 0.000 0.205 63 D C 0.642 176.972 176.300 0.051 0.000 0.989 63 D CA 0.278 54.302 54.000 0.039 0.000 0.873 63 D CB 0.149 40.976 40.800 0.045 0.000 0.955 63 D HN 0.443 nan 8.370 nan 0.000 0.515 64 Q N -0.486 119.351 119.800 0.061 0.000 2.527 64 Q HA 0.385 4.732 4.340 0.012 0.000 0.280 64 Q C -1.918 174.120 176.000 0.064 0.000 0.977 64 Q CA -1.110 54.741 55.803 0.081 0.000 0.837 64 Q CB 1.452 30.274 28.738 0.141 0.000 1.454 64 Q HN 0.035 nan 8.270 nan 0.000 0.387 65 L N 2.635 123.895 121.223 0.063 0.000 2.290 65 L HA 0.276 4.623 4.340 0.012 0.000 0.284 65 L C -0.532 176.333 176.870 -0.008 0.000 1.078 65 L CA -0.144 54.725 54.840 0.049 0.000 0.815 65 L CB 0.985 43.082 42.059 0.062 0.000 1.162 65 L HN 0.935 nan 8.230 nan 0.000 0.435 66 L N 5.004 126.180 121.223 -0.078 0.000 2.221 66 L HA 0.560 4.908 4.340 0.012 0.000 0.202 66 L C 0.561 177.398 176.870 -0.055 0.000 1.074 66 L CA 1.136 55.794 54.840 -0.304 0.000 0.795 66 L CB -0.387 41.371 42.059 -0.501 0.000 0.960 66 L HN 0.808 nan 8.230 nan 0.000 0.458 67 A N -1.037 121.863 122.820 0.132 0.000 2.605 67 A HA 0.682 5.009 4.320 0.012 0.000 0.294 67 A C -1.460 176.343 177.584 0.366 0.000 1.062 67 A CA -0.377 51.823 52.037 0.272 0.000 0.682 67 A CB 0.977 20.194 19.000 0.361 0.000 1.278 67 A HN -0.059 nan 8.150 nan 0.000 0.410 68 I N 0.739 121.522 120.570 0.356 0.000 2.509 68 I HA 0.528 4.705 4.170 0.012 0.000 0.293 68 I C -0.458 175.763 176.117 0.174 0.000 1.020 68 I CA -0.618 60.841 61.300 0.264 0.000 1.088 68 I CB 1.998 40.128 38.000 0.217 0.000 1.267 68 I HN 0.776 nan 8.210 nan 0.000 0.430 69 C N 6.518 125.737 119.300 -0.135 0.000 2.369 69 C HA 0.801 5.268 4.460 0.012 0.000 0.322 69 C C -0.665 174.146 174.990 -0.300 0.000 1.258 69 C CA -0.182 58.512 59.018 -0.540 0.000 1.487 69 C CB -0.008 26.997 27.740 -1.225 0.000 2.165 69 C HN 0.954 nan 8.230 nan 0.000 0.483 70 N N 3.738 122.296 118.700 -0.236 0.000 2.972 70 N HA 0.599 5.346 4.740 0.012 0.000 0.262 70 N C 0.246 175.663 175.510 -0.156 0.000 1.478 70 N CA -0.173 52.775 53.050 -0.170 0.000 0.841 70 N CB 1.112 39.538 38.487 -0.102 0.000 1.512 70 N HN 0.619 nan 8.380 nan 0.000 0.548 71 A N -0.511 122.237 122.820 -0.119 0.000 1.933 71 A HA -0.116 4.211 4.320 0.012 0.000 0.218 71 A C 1.117 178.653 177.584 -0.079 0.000 1.175 71 A CA 1.701 53.681 52.037 -0.096 0.000 0.628 71 A CB -0.767 18.186 19.000 -0.078 0.000 0.814 71 A HN 0.720 nan 8.150 nan 0.000 0.444 72 D N -0.304 120.051 120.400 -0.076 0.000 2.162 72 D HA 0.008 4.656 4.640 0.012 0.000 0.203 72 D C 1.706 177.966 176.300 -0.067 0.000 0.967 72 D CA 1.027 54.988 54.000 -0.066 0.000 0.840 72 D CB -0.065 40.696 40.800 -0.066 0.000 0.972 72 D HN 0.467 nan 8.370 nan 0.000 0.482 73 L N -0.434 120.743 121.223 -0.076 0.000 2.590 73 L HA 0.275 4.622 4.340 0.012 0.000 0.227 73 L C 1.523 178.376 176.870 -0.029 0.000 1.099 73 L CA 0.106 54.904 54.840 -0.071 0.000 0.872 73 L CB 0.027 42.017 42.059 -0.116 0.000 1.088 73 L HN 0.022 nan 8.230 nan 0.000 0.479 74 G N 0.332 109.092 108.800 -0.066 0.000 2.582 74 G HA2 -0.336 3.631 3.960 0.012 0.000 0.288 74 G HA3 -0.336 3.631 3.960 0.012 0.000 0.288 74 G C -0.608 174.241 174.900 -0.084 0.000 1.247 74 G CA -0.085 44.957 45.100 -0.097 0.000 0.972 74 G HN 0.240 nan 8.290 nan 0.000 0.557 75 W N 1.249 122.595 121.300 0.076 0.000 2.303 75 W HA 0.552 5.219 4.660 0.012 0.000 0.318 75 W C 0.825 177.444 176.519 0.166 0.000 1.362 75 W CA 0.386 57.796 57.345 0.109 0.000 1.234 75 W CB 0.376 29.886 29.460 0.084 0.000 1.248 75 W HN 0.561 nan 8.180 nan 0.000 0.546 76 H N 5.134 124.409 119.070 0.341 0.000 2.866 76 H HA 0.269 4.832 4.556 0.013 0.000 0.287 76 H C -0.808 174.664 175.328 0.239 0.000 1.106 76 H CA -0.674 55.504 56.048 0.217 0.000 1.396 76 H CB 0.354 30.197 29.762 0.135 0.000 1.469 76 H HN 0.177 nan 8.280 nan 0.000 0.500 77 I N 3.013 123.666 120.570 0.137 0.000 2.392 77 I HA 0.067 4.244 4.170 0.012 0.000 0.295 77 I C 1.001 177.113 176.117 -0.008 0.000 0.985 77 I CA -0.364 60.978 61.300 0.071 0.000 1.221 77 I CB 1.382 39.428 38.000 0.076 0.000 1.366 77 I HN 0.463 nan 8.210 nan 0.000 0.467 78 S N 7.631 123.346 115.700 0.025 0.000 2.558 78 S HA 0.130 4.607 4.470 0.012 0.000 0.288 78 S C -1.087 173.584 174.600 0.117 0.000 1.318 78 S CA -0.772 57.470 58.200 0.071 0.000 1.056 78 S CB 0.578 63.898 63.200 0.200 0.000 0.853 78 S HN 0.499 nan 8.310 nan 0.000 0.505 79 P HA -0.038 nan 4.420 nan 0.000 0.222 79 P C 0.959 178.287 177.300 0.047 0.000 1.147 79 P CA 0.878 64.014 63.100 0.059 0.000 0.790 79 P CB -0.083 31.643 31.700 0.042 0.000 0.780 80 S N -1.685 114.062 115.700 0.077 0.000 2.555 80 S HA 0.075 4.552 4.470 0.012 0.000 0.230 80 S C 0.952 175.369 174.600 -0.305 0.000 0.978 80 S CA 0.722 58.883 58.200 -0.066 0.000 0.934 80 S CB -0.657 62.531 63.200 -0.020 0.000 0.766 80 S HN 0.193 nan 8.310 nan 0.000 0.533 81 F N -0.324 119.622 119.950 -0.006 0.000 2.880 81 F HA 0.345 4.877 4.527 0.009 0.000 0.346 81 F C 1.578 177.357 175.800 -0.035 0.000 1.054 81 F CA -0.375 57.615 58.000 -0.017 0.000 1.151 81 F CB 0.226 39.221 39.000 -0.009 0.000 1.066 81 F HN -0.104 nan 8.300 nan 0.000 0.566 82 K N 1.021 121.492 120.400 0.120 0.000 2.152 82 K HA -0.149 4.179 4.320 0.012 0.000 0.206 82 K C 1.143 177.755 176.600 0.020 0.000 1.048 82 K CA 1.895 58.218 56.287 0.060 0.000 0.933 82 K CB -0.187 32.343 32.500 0.051 0.000 0.721 82 K HN 0.008 nan 8.250 nan 0.000 0.447 83 D N -0.138 120.265 120.400 0.005 0.000 2.347 83 D HA -0.067 4.580 4.640 0.012 0.000 0.215 83 D C 0.613 176.900 176.300 -0.022 0.000 0.976 83 D CA 0.826 54.818 54.000 -0.014 0.000 0.884 83 D CB 0.187 40.972 40.800 -0.024 0.000 0.915 83 D HN 0.465 nan 8.370 nan 0.000 0.526 84 R N -0.336 120.155 120.500 -0.014 0.000 2.599 84 R HA 0.242 4.590 4.340 0.012 0.000 0.451 84 R C -0.593 175.697 176.300 -0.016 0.000 0.988 84 R CA -0.295 55.791 56.100 -0.023 0.000 1.085 84 R CB -0.131 30.150 30.300 -0.031 0.000 1.452 84 R HN -0.042 nan 8.270 nan 0.000 0.596 85 V N -2.260 117.638 119.914 -0.028 0.000 2.735 85 V HA 0.956 5.084 4.120 0.012 0.000 0.310 85 V C -0.395 175.613 176.094 -0.144 0.000 1.061 85 V CA -1.031 61.214 62.300 -0.090 0.000 0.913 85 V CB 1.770 33.536 31.823 -0.095 0.000 1.005 85 V HN 0.238 nan 8.190 nan 0.000 0.428 86 A N 5.199 127.902 122.820 -0.195 0.000 2.303 86 A HA 0.938 5.265 4.320 0.012 0.000 0.320 86 A C -2.581 174.790 177.584 -0.355 0.000 1.192 86 A CA -1.921 49.987 52.037 -0.215 0.000 0.821 86 A CB 1.041 19.947 19.000 -0.157 0.000 1.188 86 A HN 0.777 nan 8.150 nan 0.000 0.492 87 P HA 0.464 nan 4.420 nan 0.000 0.275 87 P C 0.592 177.573 177.300 -0.532 0.000 1.228 87 P CA 1.205 63.744 63.100 -0.936 0.000 0.786 87 P CB 1.022 31.795 31.700 -1.544 0.000 0.927 88 G N 2.252 110.814 108.800 -0.396 0.000 2.710 88 G HA2 -0.081 3.886 3.960 0.012 0.000 0.668 88 G HA3 -0.081 3.886 3.960 0.012 0.000 0.668 88 G C -3.141 171.709 174.900 -0.083 0.000 1.320 88 G CA -0.921 44.165 45.100 -0.023 0.000 0.860 88 G HN 0.514 nan 8.290 nan 0.000 0.538 89 P HA 0.427 nan 4.420 nan 0.000 0.271 89 P C 1.380 178.774 177.300 0.156 0.000 1.218 89 P CA 1.630 64.768 63.100 0.063 0.000 0.780 89 P CB 0.735 32.459 31.700 0.040 0.000 0.901 90 G N 2.503 111.417 108.800 0.190 0.000 2.660 90 G HA2 -0.327 3.641 3.960 0.012 0.000 0.321 90 G HA3 -0.327 3.641 3.960 0.012 0.000 0.321 90 G C 0.669 175.783 174.900 0.356 0.000 1.246 90 G CA 0.496 45.731 45.100 0.225 0.000 1.000 90 G HN 0.523 nan 8.290 nan 0.000 0.550 91 L N 2.777 124.204 121.223 0.340 0.000 2.629 91 L HA 0.430 4.778 4.340 0.012 0.000 0.230 91 L C 1.820 179.141 176.870 0.752 0.000 1.151 91 L CA 0.218 55.323 54.840 0.441 0.000 0.924 91 L CB -0.628 41.554 42.059 0.205 0.000 1.137 91 L HN 0.651 nan 8.230 nan 0.000 0.457 92 G N -0.160 108.971 108.800 0.551 0.000 2.557 92 G HA2 0.565 4.533 3.960 0.012 0.000 0.302 92 G HA3 0.565 4.533 3.960 0.012 0.000 0.302 92 G C -1.386 173.458 174.900 -0.093 0.000 1.311 92 G CA -0.334 44.970 45.100 0.341 0.000 1.030 92 G HN -0.069 nan 8.290 nan 0.000 0.509 93 L N -0.898 119.974 121.223 -0.584 0.000 2.464 93 L HA 0.549 4.896 4.340 0.012 0.000 0.266 93 L C -0.296 176.241 176.870 -0.555 0.000 0.965 93 L CA -0.278 54.129 54.840 -0.722 0.000 0.833 93 L CB 2.566 43.974 42.059 -1.086 0.000 1.296 93 L HN 0.479 nan 8.230 nan 0.000 0.405 94 T N 5.336 119.644 114.554 -0.410 0.000 2.770 94 T HA 0.515 4.872 4.350 0.012 0.000 0.297 94 T C -0.113 174.432 174.700 -0.257 0.000 0.997 94 T CA -0.322 61.600 62.100 -0.298 0.000 0.949 94 T CB 0.343 69.082 68.868 -0.215 0.000 0.941 94 T HN 0.339 nan 8.240 nan 0.000 0.457 95 L N 4.207 125.280 121.223 -0.250 0.000 2.319 95 L HA 0.353 4.700 4.340 0.012 0.000 0.280 95 L C 0.619 177.418 176.870 -0.118 0.000 1.099 95 L CA -0.359 54.382 54.840 -0.164 0.000 0.828 95 L CB 0.573 42.517 42.059 -0.192 0.000 1.150 95 L HN 0.556 nan 8.230 nan 0.000 0.442 96 Q N 1.197 120.952 119.800 -0.075 0.000 2.378 96 Q HA 0.408 4.755 4.340 0.012 0.000 0.276 96 Q C 0.027 175.999 176.000 -0.047 0.000 1.083 96 Q CA -0.964 54.800 55.803 -0.065 0.000 0.856 96 Q CB 1.857 30.558 28.738 -0.062 0.000 1.383 96 Q HN 0.587 nan 8.270 nan 0.000 0.458 97 S N 0.259 115.932 115.700 -0.045 0.000 3.628 97 S HA -0.160 4.317 4.470 0.012 0.000 0.373 97 S C -0.042 174.538 174.600 -0.034 0.000 0.968 97 S CA 0.043 58.221 58.200 -0.038 0.000 1.215 97 S CB -1.594 61.584 63.200 -0.038 0.000 0.912 97 S HN 0.419 nan 8.310 nan 0.000 0.495 98 L N 1.510 122.712 121.223 -0.035 0.000 2.525 98 L HA 0.210 4.557 4.340 0.012 0.000 0.278 98 L C 1.264 178.122 176.870 -0.019 0.000 1.218 98 L CA 0.650 55.474 54.840 -0.027 0.000 0.878 98 L CB 0.276 42.312 42.059 -0.038 0.000 1.127 98 L HN 0.562 nan 8.230 nan 0.000 0.492 99 T N -1.165 113.383 114.554 -0.010 0.000 2.926 99 T HA 0.339 4.696 4.350 0.012 0.000 0.289 99 T C 0.935 175.636 174.700 0.003 0.000 1.054 99 T CA -0.930 61.165 62.100 -0.008 0.000 1.015 99 T CB 1.650 70.509 68.868 -0.014 0.000 1.167 99 T HN 0.147 nan 8.240 nan 0.000 0.526 100 V N 1.766 121.682 119.914 0.004 0.000 2.568 100 V HA -0.146 3.981 4.120 0.012 0.000 0.253 100 V C 2.345 178.450 176.094 0.018 0.000 1.072 100 V CA 1.775 64.082 62.300 0.012 0.000 1.084 100 V CB -1.060 30.771 31.823 0.013 0.000 0.676 100 V HN 0.790 nan 8.190 nan 0.000 0.469 101 N N 0.222 118.931 118.700 0.015 0.000 2.520 101 N HA -0.106 4.642 4.740 0.012 0.000 0.185 101 N C 1.297 176.833 175.510 0.043 0.000 1.068 101 N CA 0.867 53.930 53.050 0.021 0.000 0.911 101 N CB -0.278 38.213 38.487 0.007 0.000 0.961 101 N HN 0.504 nan 8.380 nan 0.000 0.446 102 D N -0.189 120.248 120.400 0.061 0.000 2.347 102 D HA -0.018 4.629 4.640 0.012 0.000 0.215 102 D C 0.099 176.475 176.300 0.126 0.000 0.976 102 D CA 0.478 54.560 54.000 0.137 0.000 0.884 102 D CB -0.155 40.721 40.800 0.127 0.000 0.915 102 D HN 0.066 nan 8.370 nan 0.000 0.526 103 T N 0.715 115.287 114.554 0.031 0.000 2.928 103 T HA 0.437 4.795 4.350 0.012 0.000 0.305 103 T C 0.724 175.343 174.700 -0.135 0.000 1.035 103 T CA 0.568 62.634 62.100 -0.057 0.000 1.145 103 T CB 1.198 70.059 68.868 -0.012 0.000 0.963 103 T HN 0.323 nan 8.240 nan 0.000 0.545 104 G N 2.539 111.064 108.800 -0.457 0.000 2.340 104 G HA2 0.129 4.097 3.960 0.012 0.000 0.282 104 G HA3 0.129 4.097 3.960 0.012 0.000 0.282 104 G C -1.645 172.914 174.900 -0.569 0.000 1.312 104 G CA -1.020 43.797 45.100 -0.472 0.000 0.942 104 G HN 0.614 nan 8.290 nan 0.000 0.495 105 E N -0.503 119.558 120.200 -0.231 0.000 2.301 105 E HA 0.555 4.912 4.350 0.012 0.000 0.275 105 E C -1.260 175.091 176.600 -0.416 0.000 1.030 105 E CA -0.138 56.156 56.400 -0.178 0.000 0.852 105 E CB 1.345 31.011 29.700 -0.057 0.000 1.060 105 E HN 0.399 nan 8.360 nan 0.000 0.401 106 Y N 1.154 121.278 120.300 -0.293 0.000 2.425 106 Y HA 0.404 4.957 4.550 0.005 0.000 0.344 106 Y C -0.731 174.997 175.900 -0.287 0.000 0.969 106 Y CA -0.848 57.198 58.100 -0.090 0.000 1.052 106 Y CB 1.282 39.772 38.460 0.050 0.000 1.215 106 Y HN 0.397 nan 8.280 nan 0.000 0.451 107 F N 2.000 122.101 119.950 0.251 0.000 2.495 107 F HA 0.559 5.095 4.527 0.016 0.000 0.327 107 F C -0.254 175.491 175.800 -0.091 0.000 1.103 107 F CA -1.162 56.889 58.000 0.084 0.000 0.949 107 F CB 1.274 40.284 39.000 0.017 0.000 1.142 107 F HN 0.500 nan 8.300 nan 0.000 0.457 108 c N 3.630 122.097 118.600 -0.220 0.000 2.319 108 c HA 0.820 5.397 4.570 0.012 0.000 0.335 108 c C -0.502 173.411 174.090 -0.296 0.000 1.274 108 c CA -0.937 54.962 56.329 -0.718 0.000 1.806 108 c CB -0.001 41.840 42.510 -1.115 0.000 2.329 108 c HN 0.569 nan 8.230 nan 0.000 0.524 109 I N 3.581 124.019 120.570 -0.221 0.000 2.382 109 I HA 0.326 4.503 4.170 0.012 0.000 0.286 109 I C -0.913 175.182 176.117 -0.037 0.000 1.002 109 I CA -0.523 60.693 61.300 -0.141 0.000 1.135 109 I CB 0.650 38.540 38.000 -0.183 0.000 1.288 109 I HN 0.638 nan 8.210 nan 0.000 0.448 110 Y N 4.529 124.661 120.300 -0.280 0.000 2.331 110 Y HA 0.370 4.928 4.550 0.013 0.000 0.338 110 Y C 0.360 176.130 175.900 -0.216 0.000 0.976 110 Y CA -1.045 56.928 58.100 -0.213 0.000 1.137 110 Y CB 0.703 39.068 38.460 -0.159 0.000 1.172 110 Y HN 0.455 nan 8.280 nan 0.000 0.478 111 H N 0.978 120.111 119.070 0.104 0.000 2.668 111 H HA 0.489 5.053 4.556 0.013 0.000 0.303 111 H C 0.265 175.648 175.328 0.091 0.000 1.074 111 H CA -0.205 55.895 56.048 0.087 0.000 1.406 111 H CB 0.867 30.648 29.762 0.032 0.000 1.442 111 H HN 0.606 nan 8.280 nan 0.000 0.482 112 T N 0.476 115.170 114.554 0.234 0.000 2.906 112 T HA 0.382 4.739 4.350 0.012 0.000 0.295 112 T C -1.326 173.503 174.700 0.215 0.000 1.075 112 T CA -0.975 61.245 62.100 0.200 0.000 1.005 112 T CB 1.552 70.555 68.868 0.225 0.000 1.136 112 T HN 0.504 nan 8.240 nan 0.000 0.498 113 Y N 2.888 123.229 120.300 0.068 0.000 2.364 113 Y HA 0.583 5.140 4.550 0.012 0.000 0.340 113 Y C -2.275 173.655 175.900 0.049 0.000 0.975 113 Y CA -2.678 55.452 58.100 0.049 0.000 1.089 113 Y CB 2.646 41.122 38.460 0.026 0.000 1.192 113 Y HN 0.476 nan 8.280 nan 0.000 0.454 114 P HA 0.106 nan 4.420 nan 0.000 0.261 114 P C 0.192 177.357 177.300 -0.225 0.000 1.268 114 P CA 0.562 63.197 63.100 -0.775 0.000 0.833 114 P CB 0.650 31.802 31.700 -0.914 0.000 1.231 115 D N 0.553 120.890 120.400 -0.104 0.000 2.123 115 D HA 0.005 4.652 4.640 0.012 0.000 0.196 115 D C 1.612 177.890 176.300 -0.037 0.000 0.992 115 D CA 2.129 56.109 54.000 -0.033 0.000 0.833 115 D CB -0.535 40.330 40.800 0.108 0.000 0.954 115 D HN 0.276 nan 8.370 nan 0.000 0.455 116 G N -1.158 107.667 108.800 0.041 0.000 2.451 116 G HA2 -0.182 3.785 3.960 0.012 0.000 0.208 116 G HA3 -0.182 3.785 3.960 0.012 0.000 0.208 116 G C -0.446 174.503 174.900 0.082 0.000 1.248 116 G CA -0.192 44.940 45.100 0.053 0.000 0.989 116 G HN 0.147 nan 8.290 nan 0.000 0.559 117 T N 1.226 115.795 114.554 0.025 0.000 2.780 117 T HA 0.587 4.945 4.350 0.012 0.000 0.294 117 T C -0.586 174.084 174.700 -0.049 0.000 0.949 117 T CA 0.374 62.484 62.100 0.018 0.000 1.074 117 T CB 0.691 69.556 68.868 -0.004 0.000 0.910 117 T HN 0.439 nan 8.240 nan 0.000 0.501 118 Y N 1.139 121.391 120.300 -0.080 0.000 2.420 118 Y HA 0.496 5.052 4.550 0.011 0.000 0.334 118 Y C 0.933 176.750 175.900 -0.139 0.000 1.094 118 Y CA -0.870 57.169 58.100 -0.102 0.000 1.126 118 Y CB 1.886 40.267 38.460 -0.132 0.000 1.217 118 Y HN 0.478 nan 8.280 nan 0.000 0.462 119 T N 1.955 116.529 114.554 0.033 0.000 2.841 119 T HA 0.604 4.961 4.350 0.012 0.000 0.285 119 T C -0.164 174.553 174.700 0.028 0.000 0.991 119 T CA -0.846 61.259 62.100 0.009 0.000 0.966 119 T CB 1.344 70.223 68.868 0.018 0.000 0.962 119 T HN 0.883 nan 8.240 nan 0.000 0.438 120 G N 1.542 110.340 108.800 -0.003 0.000 2.498 120 G HA2 0.752 4.719 3.960 0.012 0.000 0.312 120 G HA3 0.752 4.719 3.960 0.012 0.000 0.312 120 G C -1.313 173.612 174.900 0.041 0.000 1.230 120 G CA -0.831 44.267 45.100 -0.002 0.000 0.968 120 G HN 0.684 nan 8.290 nan 0.000 0.481 121 R N 0.527 121.020 120.500 -0.012 0.000 2.686 121 R HA 0.680 5.027 4.340 0.012 0.000 0.286 121 R C -1.264 174.992 176.300 -0.073 0.000 0.969 121 R CA -0.714 55.278 56.100 -0.181 0.000 0.898 121 R CB 1.599 31.772 30.300 -0.211 0.000 1.183 121 R HN 0.428 nan 8.270 nan 0.000 0.456 122 I N 3.589 124.120 120.570 -0.065 0.000 2.569 122 I HA 0.388 4.566 4.170 0.012 0.000 0.296 122 I C -1.091 175.081 176.117 0.092 0.000 1.028 122 I CA -0.927 60.406 61.300 0.055 0.000 1.082 122 I CB 2.063 40.129 38.000 0.111 0.000 1.264 122 I HN 0.532 nan 8.210 nan 0.000 0.429 123 F N 6.979 126.935 119.950 0.009 0.000 2.449 123 F HA 0.563 5.095 4.527 0.009 0.000 0.342 123 F C -1.092 174.744 175.800 0.059 0.000 1.127 123 F CA -0.804 57.220 58.000 0.041 0.000 0.975 123 F CB 1.370 40.376 39.000 0.009 0.000 1.146 123 F HN 0.239 nan 8.300 nan 0.000 0.444 124 L N 6.189 127.131 121.223 -0.470 0.000 2.296 124 L HA 0.477 4.824 4.340 0.012 0.000 0.286 124 L C -0.839 175.817 176.870 -0.356 0.000 1.023 124 L CA -0.189 54.482 54.840 -0.280 0.000 0.812 124 L CB 1.394 43.322 42.059 -0.218 0.000 1.223 124 L HN 0.709 nan 8.230 nan 0.000 0.421 125 E N 4.042 124.207 120.200 -0.058 0.000 2.113 125 E HA 0.450 4.807 4.350 0.012 0.000 0.273 125 E C -1.512 175.091 176.600 0.005 0.000 0.924 125 E CA -0.772 55.647 56.400 0.032 0.000 0.764 125 E CB 1.416 31.222 29.700 0.177 0.000 1.104 125 E HN 0.552 nan 8.360 nan 0.000 0.406 126 V N 6.584 126.496 119.914 -0.003 0.000 2.408 126 V HA 0.217 4.344 4.120 0.012 0.000 0.267 126 V C 0.162 176.263 176.094 0.011 0.000 1.047 126 V CA -0.377 61.921 62.300 -0.004 0.000 0.937 126 V CB 0.503 32.322 31.823 -0.008 0.000 0.999 126 V HN 0.674 nan 8.190 nan 0.000 0.472 127 L N 4.373 125.601 121.223 0.007 0.000 2.322 127 L HA 0.522 4.869 4.340 0.012 0.000 0.279 127 L C 0.580 177.453 176.870 0.006 0.000 1.036 127 L CA -0.779 54.068 54.840 0.012 0.000 0.807 127 L CB 1.204 43.270 42.059 0.012 0.000 1.226 127 L HN 0.520 nan 8.230 nan 0.000 0.433 128 E N 1.244 121.449 120.200 0.008 0.000 2.418 128 E HA 0.083 4.440 4.350 0.012 0.000 0.261 128 E C -0.378 176.223 176.600 0.001 0.000 1.070 128 E CA -0.044 56.358 56.400 0.004 0.000 0.931 128 E CB 0.665 30.369 29.700 0.006 0.000 0.954 128 E HN 0.468 nan 8.360 nan 0.000 0.439 129 S N 1.107 116.806 115.700 -0.002 0.000 2.564 129 S HA 0.102 4.579 4.470 0.012 0.000 0.278 129 S C 0.432 175.031 174.600 -0.002 0.000 1.333 129 S CA -0.549 57.649 58.200 -0.003 0.000 1.048 129 S CB 0.748 63.944 63.200 -0.006 0.000 0.900 129 S HN 0.527 nan 8.310 nan 0.000 0.505 130 S N 2.094 117.793 115.700 -0.002 0.000 2.584 130 S HA 0.459 4.936 4.470 0.012 0.000 0.273 130 S C 0.331 174.930 174.600 -0.002 0.000 1.311 130 S CA -0.836 57.364 58.200 -0.001 0.000 1.034 130 S CB 0.313 63.513 63.200 -0.001 0.000 0.939 130 S HN 0.681 nan 8.310 nan 0.000 0.513 131 V N 0.000 119.913 119.914 -0.001 0.000 2.409 131 V HA 0.000 4.127 4.120 0.012 0.000 0.244 131 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 131 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 131 V HN 0.000 nan 8.190 nan 0.000 0.556