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 1j4r_1_B DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.465 174.900 -0.725 0.000 0.946 1 G CA 0.000 44.220 45.100 -1.467 0.000 0.502 2 V N 1.135 120.791 119.914 -0.430 0.000 2.483 2 V HA 0.729 4.849 4.120 0.000 0.000 0.297 2 V C -0.666 175.380 176.094 -0.079 0.000 1.027 2 V CA -0.456 61.768 62.300 -0.126 0.000 0.855 2 V CB 1.364 33.195 31.823 0.014 0.000 0.995 2 V HN 0.859 nan 8.190 nan 0.000 0.424 3 Q N 4.765 124.538 119.800 -0.044 0.000 2.278 3 Q HA 0.637 4.978 4.340 0.000 0.000 0.257 3 Q C -1.602 174.393 176.000 -0.007 0.000 0.928 3 Q CA -0.526 55.262 55.803 -0.025 0.000 0.932 3 Q CB 1.909 30.637 28.738 -0.017 0.000 1.221 3 Q HN 0.692 nan 8.270 nan 0.000 0.434 4 V N 4.535 124.445 119.914 -0.007 0.000 2.384 4 V HA 0.311 4.431 4.120 0.000 0.000 0.287 4 V C -1.013 175.084 176.094 0.005 0.000 1.020 4 V CA -0.596 61.702 62.300 -0.003 0.000 0.850 4 V CB 1.534 33.355 31.823 -0.003 0.000 0.987 4 V HN 0.831 nan 8.190 nan 0.000 0.436 5 E N 2.498 122.703 120.200 0.009 0.000 2.186 5 E HA 0.377 4.727 4.350 0.000 0.000 0.255 5 E C -0.536 176.073 176.600 0.015 0.000 0.881 5 E CA -0.520 55.888 56.400 0.013 0.000 0.752 5 E CB 1.444 31.152 29.700 0.015 0.000 1.176 5 E HN 0.598 nan 8.360 nan 0.000 0.421 6 T N 3.294 117.857 114.554 0.016 0.000 2.867 6 T HA 0.091 4.441 4.350 0.000 0.000 0.297 6 T C 1.128 175.837 174.700 0.015 0.000 0.989 6 T CA 0.365 62.475 62.100 0.017 0.000 1.159 6 T CB 0.362 69.243 68.868 0.021 0.000 0.928 6 T HN 0.435 nan 8.240 nan 0.000 0.538 7 I N 1.369 121.948 120.570 0.015 0.000 2.729 7 I HA 0.086 4.257 4.170 0.000 0.000 0.256 7 I C 0.908 177.033 176.117 0.012 0.000 1.115 7 I CA 0.420 61.729 61.300 0.015 0.000 1.446 7 I CB 0.381 38.392 38.000 0.019 0.000 1.176 7 I HN 0.421 nan 8.210 nan 0.000 0.446 8 S N 1.526 117.233 115.700 0.011 0.000 2.547 8 S HA 0.411 4.881 4.470 0.000 0.000 0.281 8 S C -2.574 172.029 174.600 0.004 0.000 1.118 8 S CA -0.990 57.215 58.200 0.008 0.000 0.947 8 S CB 2.205 65.410 63.200 0.008 0.000 1.053 8 S HN -0.055 nan 8.310 nan 0.000 0.482 9 P HA 0.262 nan 4.420 nan 0.000 0.275 9 P C 0.198 177.485 177.300 -0.022 0.000 1.227 9 P CA -0.067 63.031 63.100 -0.003 0.000 0.781 9 P CB 0.571 32.273 31.700 0.002 0.000 0.906 10 G N 1.955 110.728 108.800 -0.045 0.000 2.509 10 G HA2 0.141 4.101 3.960 0.000 0.000 0.269 10 G HA3 0.141 4.101 3.960 0.000 0.000 0.269 10 G C 0.554 175.400 174.900 -0.090 0.000 1.416 10 G CA -0.281 44.766 45.100 -0.087 0.000 1.052 10 G HN 0.515 nan 8.290 nan 0.000 0.542 11 D N -1.988 118.335 120.400 -0.128 0.000 2.363 11 D HA 0.122 4.763 4.640 0.000 0.000 0.220 11 D C 1.702 177.952 176.300 -0.084 0.000 0.994 11 D CA 0.957 54.900 54.000 -0.094 0.000 0.890 11 D CB -0.411 40.335 40.800 -0.091 0.000 0.906 11 D HN 1.112 nan 8.370 nan 0.000 0.530 12 G N 1.463 110.182 108.800 -0.135 0.000 2.168 12 G HA2 -0.379 3.582 3.960 0.000 0.000 0.263 12 G HA3 -0.379 3.582 3.960 0.000 0.000 0.263 12 G C 1.032 175.998 174.900 0.110 0.000 0.977 12 G CA 0.705 45.805 45.100 -0.000 0.000 0.659 12 G HN 0.626 nan 8.290 nan 0.000 0.533 13 R N -1.870 118.588 120.500 -0.069 0.000 2.637 13 R HA 0.143 4.483 4.340 0.000 0.000 0.262 13 R C -0.153 176.165 176.300 0.030 0.000 0.959 13 R CA 0.602 56.770 56.100 0.114 0.000 1.061 13 R CB 0.047 30.400 30.300 0.089 0.000 1.610 13 R HN 0.251 nan 8.270 nan 0.000 0.548 14 T N 2.676 117.084 114.554 -0.242 0.000 3.016 14 T HA 0.468 4.818 4.350 0.000 0.000 0.335 14 T C -1.071 173.428 174.700 -0.334 0.000 1.176 14 T CA -0.207 61.792 62.100 -0.168 0.000 0.987 14 T CB -0.139 68.651 68.868 -0.130 0.000 1.073 14 T HN -0.017 nan 8.240 nan 0.000 0.547 15 F N 2.826 122.769 119.950 -0.011 0.000 2.458 15 F HA 0.463 4.990 4.527 0.002 0.000 0.330 15 F C -2.023 173.765 175.800 -0.020 0.000 1.082 15 F CA -2.941 55.052 58.000 -0.012 0.000 0.995 15 F CB 0.783 39.779 39.000 -0.007 0.000 1.170 15 F HN 0.243 nan 8.300 nan 0.000 0.478 16 P HA 0.051 nan 4.420 nan 0.000 0.262 16 P C -1.078 176.254 177.300 0.054 0.000 1.182 16 P CA 0.107 63.234 63.100 0.045 0.000 0.761 16 P CB 0.449 32.156 31.700 0.013 0.000 0.795 17 K N 2.103 122.514 120.400 0.019 0.000 2.281 17 K HA 0.407 4.727 4.320 0.000 0.000 0.242 17 K C 0.146 176.743 176.600 -0.006 0.000 0.971 17 K CA -1.108 55.189 56.287 0.016 0.000 0.834 17 K CB 1.640 34.149 32.500 0.015 0.000 1.181 17 K HN 0.283 nan 8.250 nan 0.000 0.435 18 R N 0.319 120.818 120.500 -0.001 0.000 2.502 18 R HA -0.028 4.312 4.340 0.000 0.000 0.292 18 R C 0.555 176.844 176.300 -0.018 0.000 0.998 18 R CA 1.800 57.896 56.100 -0.007 0.000 1.056 18 R CB -0.249 30.051 30.300 -0.000 0.000 0.939 18 R HN 0.913 nan 8.270 nan 0.000 0.411 19 G N 2.461 111.244 108.800 -0.028 0.000 2.176 19 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 19 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 19 G C -0.135 174.734 174.900 -0.052 0.000 0.986 19 G CA -0.003 45.076 45.100 -0.034 0.000 0.643 19 G HN 0.603 nan 8.290 nan 0.000 0.522 20 Q N 0.491 120.250 119.800 -0.068 0.000 2.230 20 Q HA 0.569 4.909 4.340 0.000 0.000 0.248 20 Q C -0.511 175.403 176.000 -0.144 0.000 0.915 20 Q CA -0.050 55.700 55.803 -0.087 0.000 0.900 20 Q CB 1.320 30.012 28.738 -0.076 0.000 1.229 20 Q HN 0.152 nan 8.270 nan 0.000 0.439 21 T N 1.655 116.122 114.554 -0.145 0.000 2.749 21 T HA 0.246 4.596 4.350 0.000 0.000 0.287 21 T C -0.406 174.161 174.700 -0.221 0.000 0.970 21 T CA -0.437 61.544 62.100 -0.199 0.000 0.980 21 T CB 0.192 68.977 68.868 -0.137 0.000 0.924 21 T HN 0.579 nan 8.240 nan 0.000 0.456 22 C N 4.005 123.077 119.300 -0.379 0.000 2.527 22 C HA 0.540 5.000 4.460 0.000 0.000 0.396 22 C C 0.509 175.441 174.990 -0.096 0.000 1.289 22 C CA -0.840 58.010 59.018 -0.281 0.000 2.047 22 C CB -0.318 27.131 27.740 -0.485 0.000 2.568 22 C HN 0.622 nan 8.230 nan 0.000 0.573 23 V N 5.142 125.054 119.914 -0.003 0.000 2.378 23 V HA 0.633 4.754 4.120 0.000 0.000 0.288 23 V C 0.031 176.200 176.094 0.126 0.000 1.016 23 V CA -0.226 62.102 62.300 0.048 0.000 0.840 23 V CB 1.157 32.974 31.823 -0.009 0.000 0.994 23 V HN 0.809 nan 8.190 nan 0.000 0.431 24 V N 1.551 121.616 119.914 0.251 0.000 3.102 24 V HA 0.723 4.843 4.120 0.000 0.000 0.312 24 V C -1.106 175.158 176.094 0.282 0.000 1.135 24 V CA -0.614 61.874 62.300 0.313 0.000 1.022 24 V CB 2.519 34.641 31.823 0.498 0.000 1.056 24 V HN 0.785 nan 8.190 nan 0.000 0.436 25 H N 2.308 121.574 119.070 0.327 0.000 2.538 25 H HA 0.756 5.312 4.556 -0.000 0.000 0.353 25 H C -1.302 174.234 175.328 0.348 0.000 1.109 25 H CA -0.056 56.148 56.048 0.261 0.000 1.192 25 H CB 1.774 31.613 29.762 0.129 0.000 1.555 25 H HN 0.945 nan 8.280 nan 0.000 0.518 26 Y N -0.628 119.912 120.300 0.400 0.000 2.625 26 Y HA 0.626 5.176 4.550 -0.000 0.000 0.338 26 Y C -1.326 174.710 175.900 0.227 0.000 1.123 26 Y CA -0.904 57.396 58.100 0.334 0.000 1.046 26 Y CB 1.257 40.034 38.460 0.528 0.000 1.299 26 Y HN 0.349 nan 8.280 nan 0.000 0.464 27 T N 1.644 116.400 114.554 0.336 0.000 2.928 27 T HA 0.646 4.996 4.350 0.000 0.000 0.296 27 T C -0.453 174.291 174.700 0.073 0.000 1.000 27 T CA -0.488 61.657 62.100 0.075 0.000 0.989 27 T CB 1.375 70.233 68.868 -0.017 0.000 1.005 27 T HN 1.116 nan 8.240 nan 0.000 0.442 28 G N 3.319 111.932 108.800 -0.311 0.000 2.368 28 G HA2 0.663 4.623 3.960 0.000 0.000 0.320 28 G HA3 0.663 4.623 3.960 0.000 0.000 0.320 28 G C -0.578 173.491 174.900 -1.384 0.000 1.158 28 G CA -0.649 43.760 45.100 -1.153 0.000 0.912 28 G HN 0.528 nan 8.290 nan 0.000 0.456 29 M N 2.325 121.507 119.600 -0.696 0.000 2.530 29 M HA 0.432 4.912 4.480 0.000 0.000 0.307 29 M C -0.462 175.931 176.300 0.156 0.000 1.161 29 M CA -0.579 54.586 55.300 -0.224 0.000 0.903 29 M CB 2.378 34.908 32.600 -0.116 0.000 1.711 29 M HN 0.234 nan 8.290 nan 0.000 0.451 30 L N 0.904 122.259 121.223 0.219 0.000 2.469 30 L HA 0.277 4.617 4.340 0.000 0.000 0.253 30 L C 1.525 178.445 176.870 0.082 0.000 1.143 30 L CA -0.365 54.575 54.840 0.168 0.000 0.804 30 L CB 0.444 42.580 42.059 0.128 0.000 1.214 30 L HN 0.739 nan 8.230 nan 0.000 0.476 31 E N 0.451 120.687 120.200 0.061 0.000 2.333 31 E HA -0.195 4.155 4.350 0.000 0.000 0.198 31 E C 0.579 177.198 176.600 0.031 0.000 1.007 31 E CA 1.055 57.480 56.400 0.042 0.000 0.845 31 E CB -0.010 29.712 29.700 0.037 0.000 0.766 31 E HN 0.639 nan 8.360 nan 0.000 0.507 32 D N -0.865 119.554 120.400 0.033 0.000 2.328 32 D HA 0.022 4.663 4.640 0.000 0.000 0.226 32 D C 1.269 177.581 176.300 0.019 0.000 1.066 32 D CA 0.654 54.668 54.000 0.023 0.000 0.861 32 D CB 0.149 40.962 40.800 0.023 0.000 0.912 32 D HN 0.158 nan 8.370 nan 0.000 0.521 33 G N -0.030 108.782 108.800 0.019 0.000 2.179 33 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 33 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 33 G C 0.316 175.216 174.900 0.000 0.000 0.977 33 G CA 0.270 45.374 45.100 0.006 0.000 0.641 33 G HN 0.470 nan 8.290 nan 0.000 0.533 34 K N 1.060 121.471 120.400 0.018 0.000 2.322 34 K HA 0.445 4.765 4.320 0.000 0.000 0.283 34 K C 0.632 177.239 176.600 0.012 0.000 1.042 34 K CA -0.243 56.055 56.287 0.018 0.000 0.958 34 K CB 0.691 33.213 32.500 0.036 0.000 0.984 34 K HN 0.283 nan 8.250 nan 0.000 0.473 35 K N 4.077 124.455 120.400 -0.037 0.000 2.276 35 K HA 0.066 4.386 4.320 0.000 0.000 0.283 35 K C 0.202 176.760 176.600 -0.070 0.000 1.044 35 K CA -0.145 56.063 56.287 -0.131 0.000 0.944 35 K CB 0.292 32.710 32.500 -0.136 0.000 1.012 35 K HN 0.596 nan 8.250 nan 0.000 0.472 36 F N 0.952 120.864 119.950 -0.063 0.000 2.717 36 F HA 0.403 4.931 4.527 0.001 0.000 0.295 36 F C -0.147 175.633 175.800 -0.033 0.000 1.117 36 F CA -0.628 57.336 58.000 -0.061 0.000 1.361 36 F CB 0.415 39.360 39.000 -0.092 0.000 1.112 36 F HN 0.456 nan 8.300 nan 0.000 0.594 37 D N -0.736 119.467 120.400 -0.329 0.000 2.728 37 D HA 0.421 5.062 4.640 0.000 0.000 0.249 37 D C -1.707 174.476 176.300 -0.195 0.000 1.225 37 D CA -0.301 53.634 54.000 -0.107 0.000 0.748 37 D CB 1.956 42.857 40.800 0.168 0.000 1.326 37 D HN 0.022 nan 8.370 nan 0.000 0.426 38 S N 0.277 115.862 115.700 -0.193 0.000 2.626 38 S HA 0.386 4.856 4.470 0.000 0.000 0.275 38 S C 0.507 174.904 174.600 -0.338 0.000 1.175 38 S CA 0.165 58.183 58.200 -0.303 0.000 0.982 38 S CB 0.803 63.891 63.200 -0.187 0.000 1.093 38 S HN 0.559 nan 8.310 nan 0.000 0.472 39 S N 4.723 120.078 115.700 -0.575 0.000 2.453 39 S HA 0.005 4.475 4.470 0.000 0.000 0.231 39 S C 1.597 176.213 174.600 0.026 0.000 1.005 39 S CA 0.203 58.267 58.200 -0.227 0.000 0.949 39 S CB -0.240 62.849 63.200 -0.185 0.000 0.774 39 S HN 0.759 nan 8.310 nan 0.000 0.510 40 R N 1.226 121.660 120.500 -0.112 0.000 2.073 40 R HA 0.035 4.375 4.340 0.000 0.000 0.229 40 R C 1.688 177.913 176.300 -0.125 0.000 1.120 40 R CA 1.448 57.405 56.100 -0.239 0.000 0.967 40 R CB -0.395 29.730 30.300 -0.292 0.000 0.862 40 R HN 0.378 nan 8.270 nan 0.000 0.436 41 D N 0.458 120.794 120.400 -0.107 0.000 2.117 41 D HA -0.103 4.537 4.640 0.000 0.000 0.198 41 D C 1.762 178.037 176.300 -0.041 0.000 0.982 41 D CA 1.152 55.109 54.000 -0.072 0.000 0.828 41 D CB -0.060 40.695 40.800 -0.074 0.000 0.967 41 D HN 0.124 nan 8.370 nan 0.000 0.464 42 R N 0.429 120.908 120.500 -0.034 0.000 2.307 42 R HA 0.044 4.384 4.340 0.000 0.000 0.199 42 R C 0.318 176.637 176.300 0.031 0.000 1.000 42 R CA 0.110 56.210 56.100 0.000 0.000 1.023 42 R CB -0.359 29.945 30.300 0.006 0.000 0.908 42 R HN 0.231 nan 8.270 nan 0.000 0.473 43 N N 1.171 119.896 118.700 0.043 0.000 2.725 43 N HA -0.211 4.529 4.740 0.000 0.000 0.251 43 N C -1.033 174.553 175.510 0.127 0.000 1.031 43 N CA 0.545 53.646 53.050 0.084 0.000 0.720 43 N CB -0.341 38.172 38.487 0.042 0.000 0.930 43 N HN 0.178 nan 8.380 nan 0.000 0.543 44 K N 0.989 121.492 120.400 0.171 0.000 2.716 44 K HA 0.345 4.665 4.320 0.000 0.000 0.249 44 K C -2.909 173.745 176.600 0.090 0.000 1.004 44 K CA -1.559 54.799 56.287 0.118 0.000 0.968 44 K CB 1.435 33.991 32.500 0.093 0.000 1.214 44 K HN -0.107 nan 8.250 nan 0.000 0.476 45 P HA -0.071 nan 4.420 nan 0.000 0.264 45 P C -1.053 176.265 177.300 0.031 0.000 1.183 45 P CA 0.030 62.922 63.100 -0.347 0.000 0.763 45 P CB 0.198 31.701 31.700 -0.327 0.000 0.807 46 F N 4.223 124.208 119.950 0.059 0.000 2.411 46 F HA 0.317 4.844 4.527 -0.000 0.000 0.350 46 F C 0.339 176.280 175.800 0.235 0.000 1.114 46 F CA -0.246 57.879 58.000 0.208 0.000 1.135 46 F CB 0.684 39.931 39.000 0.411 0.000 1.120 46 F HN 0.088 nan 8.300 nan 0.000 0.495 47 K N 7.362 127.477 120.400 -0.476 0.000 2.221 47 K HA 0.545 4.865 4.320 0.000 0.000 0.258 47 K C -1.470 174.898 176.600 -0.388 0.000 0.944 47 K CA -0.723 55.390 56.287 -0.290 0.000 0.823 47 K CB 2.046 34.429 32.500 -0.195 0.000 1.113 47 K HN 0.573 nan 8.250 nan 0.000 0.431 48 F N -0.312 119.471 119.950 -0.278 0.000 2.654 48 F HA 0.493 5.019 4.527 -0.000 0.000 0.308 48 F C -1.367 174.413 175.800 -0.033 0.000 1.108 48 F CA -1.337 56.566 58.000 -0.162 0.000 0.957 48 F CB 1.301 40.298 39.000 -0.006 0.000 1.309 48 F HN 0.381 nan 8.300 nan 0.000 0.446 49 M N 4.855 124.391 119.600 -0.106 0.000 2.180 49 M HA 0.460 4.941 4.480 0.000 0.000 0.350 49 M C -1.297 174.963 176.300 -0.067 0.000 1.125 49 M CA -0.721 54.479 55.300 -0.166 0.000 1.031 49 M CB 1.082 33.642 32.600 -0.067 0.000 1.623 49 M HN 0.789 nan 8.290 nan 0.000 0.451 50 L N 4.942 126.070 121.223 -0.157 0.000 2.490 50 L HA 0.151 4.491 4.340 0.000 0.000 0.274 50 L C 1.162 178.053 176.870 0.036 0.000 1.201 50 L CA 1.416 56.254 54.840 -0.004 0.000 0.869 50 L CB 0.557 42.593 42.059 -0.038 0.000 1.123 50 L HN 1.140 nan 8.230 nan 0.000 0.484 51 G N 2.793 111.642 108.800 0.080 0.000 2.195 51 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 51 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 51 G C 0.844 175.773 174.900 0.048 0.000 0.984 51 G CA -0.017 45.114 45.100 0.052 0.000 0.633 51 G HN 0.588 nan 8.290 nan 0.000 0.525 52 K N 0.600 121.039 120.400 0.065 0.000 2.404 52 K HA 0.257 4.577 4.320 0.000 0.000 0.194 52 K C 1.204 177.836 176.600 0.053 0.000 1.023 52 K CA 0.592 56.910 56.287 0.051 0.000 1.094 52 K CB 0.095 32.624 32.500 0.049 0.000 0.841 52 K HN 0.714 nan 8.250 nan 0.000 0.523 53 Q N 0.687 120.527 119.800 0.067 0.000 2.457 53 Q HA -0.215 4.125 4.340 0.000 0.000 0.283 53 Q C 0.071 176.091 176.000 0.035 0.000 1.234 53 Q CA 1.124 56.951 55.803 0.041 0.000 0.877 53 Q CB -1.679 27.064 28.738 0.009 0.000 1.250 53 Q HN 0.635 nan 8.270 nan 0.000 0.481 54 E N -1.075 119.171 120.200 0.076 0.000 2.479 54 E HA 0.198 4.548 4.350 0.000 0.000 0.193 54 E C 0.623 177.237 176.600 0.023 0.000 1.049 54 E CA 0.547 56.984 56.400 0.062 0.000 0.870 54 E CB 0.507 30.264 29.700 0.096 0.000 0.944 54 E HN 0.322 nan 8.360 nan 0.000 0.492 55 V N -1.355 118.542 119.914 -0.029 0.000 3.160 55 V HA 0.484 4.604 4.120 0.000 0.000 0.310 55 V C 0.273 176.253 176.094 -0.189 0.000 1.181 55 V CA -1.655 60.533 62.300 -0.186 0.000 1.047 55 V CB 1.493 33.085 31.823 -0.386 0.000 1.068 55 V HN 0.203 nan 8.190 nan 0.000 0.441 56 I N -1.012 119.384 120.570 -0.291 0.000 2.872 56 I HA 0.263 4.433 4.170 0.000 0.000 0.291 56 I C 1.695 177.751 176.117 -0.103 0.000 1.216 56 I CA -0.052 61.097 61.300 -0.251 0.000 1.424 56 I CB 0.232 38.034 38.000 -0.331 0.000 1.351 56 I HN 0.904 nan 8.210 nan 0.000 0.592 57 R N 3.727 124.154 120.500 -0.121 0.000 2.117 57 R HA -0.154 4.187 4.340 0.000 0.000 0.243 57 R C 2.082 178.422 176.300 0.066 0.000 1.143 57 R CA 2.080 58.109 56.100 -0.118 0.000 0.968 57 R CB -0.730 29.335 30.300 -0.392 0.000 0.863 57 R HN 1.037 nan 8.270 nan 0.000 0.444 58 G N -0.498 108.423 108.800 0.202 0.000 2.422 58 G HA2 -0.263 3.698 3.960 0.000 0.000 0.218 58 G HA3 -0.263 3.698 3.960 0.000 0.000 0.218 58 G C 0.817 175.811 174.900 0.157 0.000 1.146 58 G CA 0.655 45.933 45.100 0.297 0.000 0.769 58 G HN 0.407 nan 8.290 nan 0.000 0.547 59 W N 0.485 121.696 121.300 -0.147 0.000 2.443 59 W HA 0.192 4.853 4.660 0.001 0.000 0.296 59 W C 2.564 179.031 176.519 -0.087 0.000 1.202 59 W CA 0.932 58.129 57.345 -0.248 0.000 1.312 59 W CB -0.220 28.919 29.460 -0.536 0.000 1.120 59 W HN 0.205 nan 8.180 nan 0.000 0.536 60 E N 0.660 120.965 120.200 0.175 0.000 2.070 60 E HA -0.236 4.114 4.350 0.000 0.000 0.197 60 E C 1.818 178.515 176.600 0.163 0.000 1.004 60 E CA 2.122 58.639 56.400 0.196 0.000 0.805 60 E CB -0.243 29.522 29.700 0.108 0.000 0.744 60 E HN 0.327 nan 8.360 nan 0.000 0.451 61 E N -1.294 118.981 120.200 0.126 0.000 2.112 61 E HA -0.009 4.341 4.350 0.000 0.000 0.190 61 E C 2.072 178.719 176.600 0.079 0.000 0.979 61 E CA 0.693 57.163 56.400 0.116 0.000 0.814 61 E CB -0.162 29.641 29.700 0.172 0.000 0.762 61 E HN 0.379 nan 8.360 nan 0.000 0.460 62 G N 1.274 110.094 108.800 0.033 0.000 2.404 62 G HA2 -0.196 3.764 3.960 0.000 0.000 0.214 62 G HA3 -0.196 3.764 3.960 0.000 0.000 0.214 62 G C 1.750 176.615 174.900 -0.058 0.000 1.189 62 G CA 0.526 45.600 45.100 -0.044 0.000 0.789 62 G HN 0.097 nan 8.290 nan 0.000 0.533 63 V N 1.689 121.552 119.914 -0.084 0.000 2.626 63 V HA -0.072 4.049 4.120 0.000 0.000 0.252 63 V C 3.233 179.389 176.094 0.102 0.000 1.067 63 V CA 1.655 63.950 62.300 -0.008 0.000 1.081 63 V CB -0.638 31.259 31.823 0.123 0.000 0.686 63 V HN 0.458 nan 8.190 nan 0.000 0.468 64 A N -0.578 122.317 122.820 0.126 0.000 2.070 64 A HA -0.229 4.091 4.320 0.000 0.000 0.220 64 A C 2.103 179.781 177.584 0.157 0.000 1.159 64 A CA 1.439 53.556 52.037 0.133 0.000 0.656 64 A CB -0.343 18.724 19.000 0.110 0.000 0.800 64 A HN 0.643 nan 8.150 nan 0.000 0.453 65 Q N -0.999 118.881 119.800 0.133 0.000 2.403 65 Q HA 0.243 4.583 4.340 0.000 0.000 0.203 65 Q C 0.044 176.245 176.000 0.337 0.000 0.932 65 Q CA -0.030 55.865 55.803 0.153 0.000 0.945 65 Q CB 0.112 28.893 28.738 0.073 0.000 1.045 65 Q HN 0.654 nan 8.270 nan 0.000 0.511 66 M N 0.642 120.398 119.600 0.261 0.000 2.367 66 M HA 0.223 4.704 4.480 0.000 0.000 0.339 66 M C -0.043 176.215 176.300 -0.069 0.000 1.177 66 M CA -0.517 54.870 55.300 0.145 0.000 1.068 66 M CB 1.698 34.313 32.600 0.026 0.000 1.602 66 M HN -0.082 nan 8.290 nan 0.000 0.457 67 S N 0.790 116.253 115.700 -0.394 0.000 2.608 67 S HA 0.583 5.053 4.470 0.000 0.000 0.291 67 S C -0.225 174.178 174.600 -0.328 0.000 1.146 67 S CA -1.110 56.640 58.200 -0.750 0.000 1.043 67 S CB 1.206 63.759 63.200 -1.079 0.000 1.037 67 S HN 0.472 nan 8.310 nan 0.000 0.520 68 V N 2.527 122.278 119.914 -0.273 0.000 2.625 68 V HA 0.352 4.472 4.120 0.000 0.000 0.305 68 V C 1.717 177.746 176.094 -0.109 0.000 1.055 68 V CA 1.707 63.921 62.300 -0.144 0.000 1.209 68 V CB -0.488 31.266 31.823 -0.115 0.000 0.877 68 V HN 1.555 nan 8.190 nan 0.000 0.489 69 G N 3.077 111.840 108.800 -0.061 0.000 2.213 69 G HA2 -0.253 3.708 3.960 0.000 0.000 0.236 69 G HA3 -0.253 3.708 3.960 0.000 0.000 0.236 69 G C 0.303 175.186 174.900 -0.028 0.000 0.991 69 G CA 0.341 45.420 45.100 -0.036 0.000 0.629 69 G HN 0.749 nan 8.290 nan 0.000 0.517 70 Q N 0.367 120.139 119.800 -0.046 0.000 2.352 70 Q HA 0.541 4.881 4.340 0.000 0.000 0.260 70 Q C 0.267 176.264 176.000 -0.005 0.000 0.976 70 Q CA -0.314 55.471 55.803 -0.030 0.000 0.881 70 Q CB 0.428 29.140 28.738 -0.044 0.000 1.235 70 Q HN 0.454 nan 8.270 nan 0.000 0.419 71 R N 1.539 122.043 120.500 0.006 0.000 2.513 71 R HA 0.731 5.071 4.340 0.000 0.000 0.301 71 R C -1.911 174.398 176.300 0.014 0.000 0.968 71 R CA -0.184 55.928 56.100 0.019 0.000 0.872 71 R CB 1.559 31.875 30.300 0.027 0.000 1.177 71 R HN 0.656 nan 8.270 nan 0.000 0.444 72 A N 3.457 126.284 122.820 0.012 0.000 2.609 72 A HA 0.448 4.768 4.320 0.000 0.000 0.291 72 A C -1.684 175.910 177.584 0.017 0.000 1.096 72 A CA -0.876 51.166 52.037 0.009 0.000 0.684 72 A CB 1.729 20.726 19.000 -0.005 0.000 1.282 72 A HN 0.647 nan 8.150 nan 0.000 0.412 73 K N 0.981 121.396 120.400 0.024 0.000 2.263 73 K HA 0.582 4.902 4.320 0.000 0.000 0.272 73 K C -1.649 174.975 176.600 0.039 0.000 1.033 73 K CA -0.497 55.817 56.287 0.046 0.000 0.884 73 K CB 0.517 33.043 32.500 0.044 0.000 1.107 73 K HN 0.440 nan 8.250 nan 0.000 0.460 74 L N 3.952 125.213 121.223 0.064 0.000 2.265 74 L HA 0.300 4.640 4.340 0.000 0.000 0.289 74 L C -0.358 176.601 176.870 0.148 0.000 1.033 74 L CA 0.076 54.950 54.840 0.057 0.000 0.814 74 L CB 1.619 43.655 42.059 -0.038 0.000 1.203 74 L HN 0.607 nan 8.230 nan 0.000 0.423 75 T N 5.432 120.045 114.554 0.097 0.000 2.770 75 T HA 0.585 4.935 4.350 0.000 0.000 0.297 75 T C 0.130 174.887 174.700 0.096 0.000 0.997 75 T CA -0.160 62.004 62.100 0.106 0.000 0.949 75 T CB 0.170 69.073 68.868 0.058 0.000 0.941 75 T HN 0.236 nan 8.240 nan 0.000 0.457 76 I N 3.328 123.998 120.570 0.166 0.000 2.339 76 I HA 0.306 4.477 4.170 0.000 0.000 0.290 76 I C 0.997 177.187 176.117 0.122 0.000 0.994 76 I CA -0.852 60.541 61.300 0.153 0.000 1.191 76 I CB 1.450 39.623 38.000 0.288 0.000 1.343 76 I HN 0.581 nan 8.210 nan 0.000 0.458 77 S N 7.037 122.766 115.700 0.048 0.000 2.584 77 S HA 0.234 4.704 4.470 0.000 0.000 0.270 77 S C -1.471 173.211 174.600 0.137 0.000 1.346 77 S CA -0.959 57.280 58.200 0.064 0.000 1.018 77 S CB 0.568 63.770 63.200 0.003 0.000 0.899 77 S HN 0.510 nan 8.310 nan 0.000 0.542 78 P HA -0.162 nan 4.420 nan 0.000 0.219 78 P C 0.877 178.263 177.300 0.144 0.000 1.146 78 P CA 1.415 64.604 63.100 0.148 0.000 0.808 78 P CB -0.228 31.570 31.700 0.164 0.000 0.779 79 D N -1.751 118.758 120.400 0.181 0.000 2.348 79 D HA -0.174 4.466 4.640 0.000 0.000 0.216 79 D C 0.881 177.313 176.300 0.220 0.000 0.970 79 D CA 0.765 54.875 54.000 0.184 0.000 0.889 79 D CB -0.786 40.138 40.800 0.206 0.000 0.912 79 D HN 0.209 nan 8.370 nan 0.000 0.524 80 Y N 0.329 120.634 120.300 0.007 0.000 2.555 80 Y HA 0.517 5.067 4.550 0.000 0.000 0.259 80 Y C 1.328 177.203 175.900 -0.042 0.000 1.179 80 Y CA -0.494 57.602 58.100 -0.007 0.000 1.230 80 Y CB 0.697 39.172 38.460 0.025 0.000 1.146 80 Y HN 0.167 nan 8.280 nan 0.000 0.526 81 A N -1.593 121.252 122.820 0.042 0.000 2.364 81 A HA 0.319 4.639 4.320 0.000 0.000 0.193 81 A C -0.097 177.256 177.584 -0.385 0.000 1.530 81 A CA -0.091 51.866 52.037 -0.133 0.000 1.613 81 A CB -0.074 18.998 19.000 0.119 0.000 1.767 81 A HN 0.094 nan 8.150 nan 0.000 0.657 82 Y N 1.135 121.436 120.300 0.002 0.000 2.507 82 Y HA 0.432 4.982 4.550 0.000 0.000 0.254 82 Y C 1.684 177.555 175.900 -0.048 0.000 1.171 82 Y CA 0.208 58.294 58.100 -0.023 0.000 1.238 82 Y CB 0.143 38.586 38.460 -0.030 0.000 1.148 82 Y HN 0.991 nan 8.280 nan 0.000 0.525 83 G N 1.346 110.173 108.800 0.044 0.000 2.578 83 G HA2 -0.368 3.592 3.960 0.000 0.000 0.275 83 G HA3 -0.368 3.592 3.960 0.000 0.000 0.275 83 G C 1.395 176.179 174.900 -0.193 0.000 1.271 83 G CA 0.415 45.502 45.100 -0.023 0.000 0.941 83 G HN 0.534 nan 8.290 nan 0.000 0.564 84 A N -2.083 120.563 122.820 -0.290 0.000 1.873 84 A HA 0.020 4.340 4.320 0.000 0.000 0.218 84 A C 2.606 179.919 177.584 -0.452 0.000 1.193 84 A CA 3.615 55.265 52.037 -0.645 0.000 0.629 84 A CB -1.085 17.767 19.000 -0.247 0.000 0.826 84 A HN 1.442 nan 8.150 nan 0.000 0.447 85 T N -1.246 113.189 114.554 -0.199 0.000 3.014 85 T HA 0.402 4.753 4.350 0.000 0.000 0.263 85 T C 1.257 175.900 174.700 -0.093 0.000 1.078 85 T CA 1.322 63.347 62.100 -0.124 0.000 1.135 85 T CB -0.444 68.376 68.868 -0.081 0.000 0.895 85 T HN 1.565 nan 8.240 nan 0.000 0.480 86 G N 0.947 109.718 108.800 -0.049 0.000 2.593 86 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 86 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 86 G C -0.452 174.439 174.900 -0.014 0.000 1.312 86 G CA -0.153 44.944 45.100 -0.005 0.000 0.896 86 G HN 0.653 nan 8.290 nan 0.000 0.574 87 H N 1.260 120.202 119.070 -0.214 0.000 2.791 87 H HA 0.562 5.119 4.556 0.001 0.000 0.272 87 H C -2.410 172.808 175.328 -0.183 0.000 1.188 87 H CA -1.532 54.382 56.048 -0.223 0.000 1.436 87 H CB 1.143 30.633 29.762 -0.453 0.000 1.467 87 H HN 0.375 nan 8.280 nan 0.000 0.500 88 P HA -0.052 nan 4.420 nan 0.000 0.255 88 P C 0.825 178.110 177.300 -0.025 0.000 1.151 88 P CA 2.202 65.242 63.100 -0.100 0.000 0.767 88 P CB 0.514 32.139 31.700 -0.124 0.000 0.736 89 G N 2.922 111.714 108.800 -0.012 0.000 2.284 89 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 89 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 89 G C 0.533 175.436 174.900 0.004 0.000 1.009 89 G CA 0.355 45.461 45.100 0.010 0.000 0.625 89 G HN 0.580 nan 8.290 nan 0.000 0.501 90 I N -1.003 119.555 120.570 -0.020 0.000 4.399 90 I HA 0.476 4.647 4.170 0.000 0.000 0.301 90 I C -0.632 175.362 176.117 -0.205 0.000 1.198 90 I CA -0.098 61.151 61.300 -0.086 0.000 1.315 90 I CB 0.714 38.645 38.000 -0.116 0.000 1.452 90 I HN -0.035 nan 8.210 nan 0.000 0.457 91 I N 3.703 124.108 120.570 -0.275 0.000 2.382 91 I HA 0.457 4.628 4.170 0.000 0.000 0.286 91 I C -2.431 173.572 176.117 -0.191 0.000 1.002 91 I CA -2.218 58.862 61.300 -0.366 0.000 1.135 91 I CB 0.566 38.180 38.000 -0.644 0.000 1.288 91 I HN -0.045 nan 8.210 nan 0.000 0.448 92 P HA 0.196 nan 4.420 nan 0.000 0.273 92 P C -2.468 174.801 177.300 -0.052 0.000 1.250 92 P CA -1.003 62.056 63.100 -0.068 0.000 0.793 92 P CB -0.280 31.398 31.700 -0.037 0.000 1.011 93 P HA -0.060 nan 4.420 nan 0.000 0.268 93 P C -0.122 177.192 177.300 0.023 0.000 1.205 93 P CA 0.646 63.710 63.100 -0.060 0.000 0.771 93 P CB -0.017 31.670 31.700 -0.020 0.000 0.858 94 H N -1.170 117.915 119.070 0.025 0.000 2.626 94 H HA -0.187 4.369 4.556 0.000 0.000 0.317 94 H C 0.217 175.562 175.328 0.028 0.000 1.140 94 H CA 0.891 56.958 56.048 0.032 0.000 1.134 94 H CB -1.711 28.065 29.762 0.023 0.000 1.486 94 H HN 0.589 nan 8.280 nan 0.000 0.417 95 A N 1.297 124.170 122.820 0.088 0.000 2.320 95 A HA 0.404 4.725 4.320 0.000 0.000 0.287 95 A C 0.747 178.375 177.584 0.073 0.000 1.181 95 A CA -0.188 51.881 52.037 0.053 0.000 0.831 95 A CB 0.574 19.556 19.000 -0.030 0.000 1.102 95 A HN 0.262 nan 8.150 nan 0.000 0.513 96 T N 3.866 118.463 114.554 0.072 0.000 2.780 96 T HA 0.456 4.806 4.350 0.000 0.000 0.294 96 T C -0.034 174.719 174.700 0.088 0.000 0.949 96 T CA 0.189 62.340 62.100 0.086 0.000 1.074 96 T CB -0.039 68.871 68.868 0.069 0.000 0.910 96 T HN 0.434 nan 8.240 nan 0.000 0.501 97 L N 3.644 124.948 121.223 0.135 0.000 2.317 97 L HA 0.624 4.964 4.340 0.000 0.000 0.281 97 L C -0.449 176.525 176.870 0.172 0.000 1.024 97 L CA -1.121 53.809 54.840 0.149 0.000 0.810 97 L CB 1.616 43.812 42.059 0.228 0.000 1.240 97 L HN 0.293 nan 8.230 nan 0.000 0.427 98 V N 3.496 123.458 119.914 0.080 0.000 2.326 98 V HA 0.384 4.505 4.120 0.000 0.000 0.281 98 V C -0.564 175.530 176.094 0.000 0.000 1.015 98 V CA -0.301 62.048 62.300 0.082 0.000 0.823 98 V CB 1.036 32.891 31.823 0.053 0.000 1.009 98 V HN 0.390 nan 8.190 nan 0.000 0.436 99 F N 2.469 122.517 119.950 0.163 0.000 2.427 99 F HA 0.449 4.976 4.527 -0.000 0.000 0.346 99 F C 0.370 176.223 175.800 0.089 0.000 1.120 99 F CA -0.665 57.436 58.000 0.169 0.000 1.033 99 F CB 1.525 40.675 39.000 0.249 0.000 1.126 99 F HN 0.400 nan 8.300 nan 0.000 0.462 100 D N 3.883 124.454 120.400 0.284 0.000 2.380 100 D HA 0.362 5.002 4.640 0.000 0.000 0.230 100 D C -1.023 175.414 176.300 0.228 0.000 1.154 100 D CA 0.032 54.138 54.000 0.177 0.000 0.859 100 D CB 0.929 41.796 40.800 0.112 0.000 1.045 100 D HN 0.184 nan 8.370 nan 0.000 0.495 101 V N 3.950 123.942 119.914 0.131 0.000 2.555 101 V HA 0.430 4.550 4.120 0.000 0.000 0.302 101 V C 0.008 176.145 176.094 0.072 0.000 1.038 101 V CA -0.917 61.440 62.300 0.095 0.000 0.887 101 V CB 1.866 33.581 31.823 -0.181 0.000 0.991 101 V HN 0.524 nan 8.190 nan 0.000 0.434 102 E N 3.315 123.592 120.200 0.129 0.000 2.218 102 E HA 0.417 4.768 4.350 0.000 0.000 0.263 102 E C -1.575 175.089 176.600 0.106 0.000 0.879 102 E CA -0.920 55.540 56.400 0.101 0.000 0.762 102 E CB 1.933 31.706 29.700 0.123 0.000 1.166 102 E HN 0.580 nan 8.360 nan 0.000 0.415 103 L N 6.843 128.097 121.223 0.052 0.000 2.385 103 L HA 0.179 4.519 4.340 0.000 0.000 0.285 103 L C 0.387 177.278 176.870 0.034 0.000 1.125 103 L CA 0.365 55.232 54.840 0.044 0.000 0.890 103 L CB 0.111 42.168 42.059 -0.004 0.000 1.251 103 L HN 0.857 nan 8.230 nan 0.000 0.445 104 L N 4.320 125.578 121.223 0.058 0.000 2.027 104 L HA -0.036 4.305 4.340 0.000 0.000 0.206 104 L C 0.942 177.818 176.870 0.009 0.000 1.074 104 L CA 1.163 56.029 54.840 0.043 0.000 0.745 104 L CB -0.419 41.672 42.059 0.054 0.000 0.898 104 L HN 0.705 nan 8.230 nan 0.000 0.433 105 K N -1.150 119.249 120.400 -0.003 0.000 2.658 105 K HA 0.440 4.760 4.320 0.000 0.000 0.293 105 K C -1.596 174.981 176.600 -0.039 0.000 1.026 105 K CA -0.815 55.458 56.287 -0.024 0.000 0.871 105 K CB 1.543 34.032 32.500 -0.018 0.000 1.524 105 K HN -0.138 nan 8.250 nan 0.000 0.400 106 L N 1.264 122.457 121.223 -0.050 0.000 2.333 106 L HA 0.494 4.834 4.340 0.000 0.000 0.280 106 L C -0.344 176.492 176.870 -0.057 0.000 1.004 106 L CA -0.564 54.237 54.840 -0.065 0.000 0.820 106 L CB 1.941 43.962 42.059 -0.064 0.000 1.247 106 L HN 0.690 nan 8.230 nan 0.000 0.416 107 E N 0.000 120.160 120.200 -0.067 0.000 2.725 107 E HA 0.000 4.350 4.350 0.000 0.000 0.291 107 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 107 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440