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 2gns_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.660 174.600 0.100 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 2 L N 0.814 122.116 121.223 0.130 0.000 2.129 2 L HA 0.042 4.382 4.340 0.001 0.000 0.212 2 L C 2.357 179.307 176.870 0.135 0.000 1.087 2 L CA 1.629 56.578 54.840 0.182 0.000 0.757 2 L CB -1.340 40.795 42.059 0.126 0.000 0.896 2 L HN 0.761 nan 8.230 nan 0.000 0.434 3 L N -1.370 119.891 121.223 0.064 0.000 2.056 3 L HA -0.210 4.130 4.340 0.001 0.000 0.207 3 L C 2.419 179.324 176.870 0.059 0.000 1.078 3 L CA 0.959 55.825 54.840 0.042 0.000 0.749 3 L CB -0.289 41.773 42.059 0.006 0.000 0.901 3 L HN 0.201 nan 8.230 nan 0.000 0.433 4 E N -0.758 119.451 120.200 0.014 0.000 2.072 4 E HA -0.189 4.161 4.350 0.001 0.000 0.190 4 E C 1.875 178.607 176.600 0.221 0.000 0.982 4 E CA 0.899 57.324 56.400 0.043 0.000 0.803 4 E CB -0.226 29.237 29.700 -0.395 0.000 0.755 4 E HN 0.238 nan 8.360 nan 0.000 0.453 5 F N 0.925 120.916 119.950 0.069 0.000 2.146 5 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 5 F C 2.131 177.966 175.800 0.059 0.000 1.096 5 F CA 1.530 59.587 58.000 0.095 0.000 1.275 5 F CB -0.893 38.193 39.000 0.144 0.000 1.008 5 F HN 0.061 nan 8.300 nan 0.000 0.480 6 G N -0.190 108.667 108.800 0.095 0.000 2.418 6 G HA2 -0.327 3.633 3.960 0.001 0.000 0.217 6 G HA3 -0.327 3.633 3.960 0.001 0.000 0.217 6 G C 1.802 176.712 174.900 0.017 0.000 1.158 6 G CA 0.884 45.965 45.100 -0.032 0.000 0.771 6 G HN 0.408 nan 8.290 nan 0.000 0.545 7 K N -0.395 120.059 120.400 0.090 0.000 2.097 7 K HA 0.083 4.403 4.320 0.001 0.000 0.205 7 K C 2.419 179.107 176.600 0.148 0.000 1.050 7 K CA 0.989 57.345 56.287 0.116 0.000 0.938 7 K CB -0.235 32.356 32.500 0.152 0.000 0.718 7 K HN 0.319 nan 8.250 nan 0.000 0.442 8 M N 0.729 120.432 119.600 0.171 0.000 2.086 8 M HA -0.150 4.330 4.480 0.001 0.000 0.261 8 M C 1.885 178.229 176.300 0.074 0.000 1.067 8 M CA 1.618 56.991 55.300 0.121 0.000 1.116 8 M CB -0.056 32.590 32.600 0.077 0.000 1.348 8 M HN 0.195 nan 8.290 nan 0.000 0.407 9 I N -0.071 120.504 120.570 0.007 0.000 2.286 9 I HA -0.289 3.881 4.170 0.001 0.000 0.248 9 I C 2.251 178.355 176.117 -0.022 0.000 1.115 9 I CA 0.725 61.983 61.300 -0.070 0.000 1.392 9 I CB -0.425 37.408 38.000 -0.278 0.000 1.065 9 I HN 0.362 nan 8.210 nan 0.000 0.418 10 L N 0.894 122.117 121.223 0.000 0.000 2.072 10 L HA -0.156 4.184 4.340 0.001 0.000 0.205 10 L C 2.312 179.199 176.870 0.028 0.000 1.079 10 L CA 1.846 56.694 54.840 0.013 0.000 0.752 10 L CB -0.631 41.437 42.059 0.016 0.000 0.906 10 L HN 0.167 nan 8.230 nan 0.000 0.436 11 E N -0.714 119.518 120.200 0.054 0.000 2.077 11 E HA -0.261 4.090 4.350 0.001 0.000 0.193 11 E C 2.023 178.655 176.600 0.053 0.000 0.989 11 E CA 1.336 57.775 56.400 0.065 0.000 0.800 11 E CB 0.011 29.777 29.700 0.109 0.000 0.746 11 E HN 0.478 nan 8.360 nan 0.000 0.452 12 E N -0.295 119.936 120.200 0.051 0.000 2.076 12 E HA -0.094 4.256 4.350 0.001 0.000 0.190 12 E C 1.988 178.610 176.600 0.036 0.000 0.979 12 E CA 1.693 58.120 56.400 0.044 0.000 0.807 12 E CB 0.181 29.909 29.700 0.046 0.000 0.761 12 E HN 0.306 nan 8.360 nan 0.000 0.454 13 T N -3.675 110.897 114.554 0.030 0.000 2.990 13 T HA 0.457 4.808 4.350 0.001 0.000 0.250 13 T C 0.934 175.632 174.700 -0.005 0.000 1.041 13 T CA 0.315 62.429 62.100 0.023 0.000 1.010 13 T CB 0.444 69.340 68.868 0.047 0.000 1.003 13 T HN 0.307 nan 8.240 nan 0.000 0.499 17 L N 2.458 123.652 121.223 -0.048 0.000 2.462 17 L HA 0.061 4.402 4.340 0.001 0.000 0.272 17 L C 1.607 178.471 176.870 -0.009 0.000 1.166 17 L CA 0.211 55.036 54.840 -0.025 0.000 0.880 17 L CB 0.726 42.770 42.059 -0.026 0.000 1.142 17 L HN 0.968 nan 8.230 nan 0.000 0.473 18 A N 5.434 128.252 122.820 -0.005 0.000 2.024 18 A HA -0.025 4.296 4.320 0.001 0.000 0.220 18 A C 0.964 178.557 177.584 0.015 0.000 1.164 18 A CA 1.125 53.160 52.037 -0.003 0.000 0.643 18 A CB -0.485 18.444 19.000 -0.120 0.000 0.806 18 A HN 0.621 nan 8.150 nan 0.000 0.451 19 I N 0.048 120.621 120.570 0.005 0.000 2.382 19 I HA 0.270 4.440 4.170 0.001 0.000 0.285 19 I C -1.895 174.221 176.117 -0.002 0.000 1.007 19 I CA -1.498 59.810 61.300 0.013 0.000 1.142 19 I CB 2.397 40.411 38.000 0.023 0.000 1.289 19 I HN 0.058 nan 8.210 nan 0.000 0.453 20 P HA 0.168 nan 4.420 nan 0.000 0.289 20 P C 1.170 178.466 177.300 -0.007 0.000 1.239 20 P CA 0.112 63.217 63.100 0.008 0.000 0.915 20 P CB 0.782 32.490 31.700 0.014 0.000 1.400 21 S N 0.458 116.097 115.700 -0.101 0.000 2.378 21 S HA -0.186 4.285 4.470 0.001 0.000 0.229 21 S C 0.921 175.371 174.600 -0.251 0.000 1.052 21 S CA 1.660 59.701 58.200 -0.265 0.000 1.084 21 S CB -0.960 61.809 63.200 -0.718 0.000 0.950 21 S HN 0.270 nan 8.310 nan 0.000 0.440 22 Y N 0.508 120.768 120.300 -0.066 0.000 2.720 22 Y HA 0.330 4.880 4.550 -0.001 0.000 0.277 22 Y C 1.616 177.510 175.900 -0.010 0.000 1.144 22 Y CA -0.249 57.770 58.100 -0.134 0.000 1.221 22 Y CB 0.140 38.321 38.460 -0.466 0.000 1.163 22 Y HN 0.304 nan 8.280 nan 0.000 0.537 23 S N -2.087 113.710 115.700 0.161 0.000 2.526 23 S HA 0.084 4.554 4.470 0.001 0.000 0.220 23 S C 0.931 175.642 174.600 0.185 0.000 1.017 23 S CA 0.356 58.653 58.200 0.163 0.000 0.930 23 S CB -0.036 63.234 63.200 0.117 0.000 0.856 23 S HN 0.165 nan 8.310 nan 0.000 0.497 24 S N -0.185 115.628 115.700 0.188 0.000 3.025 24 S HA 0.360 4.830 4.470 0.001 0.000 0.251 24 S C -0.706 174.006 174.600 0.188 0.000 0.954 24 S CA -0.641 57.665 58.200 0.177 0.000 1.092 24 S CB -0.678 62.604 63.200 0.136 0.000 1.079 24 S HN 0.411 nan 8.310 nan 0.000 0.543 25 Y N 2.787 123.138 120.300 0.085 0.000 2.313 25 Y HA 0.538 5.089 4.550 0.001 0.000 0.332 25 Y C 1.232 177.140 175.900 0.014 0.000 1.071 25 Y CA 1.205 59.327 58.100 0.036 0.000 1.169 25 Y CB 0.523 38.984 38.460 0.002 0.000 1.192 25 Y HN 0.638 nan 8.280 nan 0.000 0.487 26 G N 3.186 111.753 108.800 -0.389 0.000 2.614 26 G HA2 -0.365 3.596 3.960 0.001 0.000 0.303 26 G HA3 -0.365 3.596 3.960 0.001 0.000 0.303 26 G C 0.825 175.636 174.900 -0.148 0.000 1.270 26 G CA 0.363 45.186 45.100 -0.461 0.000 0.988 26 G HN 0.843 nan 8.290 nan 0.000 0.551 27 c N -1.480 117.054 118.600 -0.110 0.000 2.865 27 c HA 0.480 5.050 4.570 0.001 0.000 0.280 27 c C 1.792 175.710 174.090 -0.287 0.000 1.255 27 c CA 1.100 57.350 56.329 -0.133 0.000 1.705 27 c CB -0.832 41.591 42.510 -0.144 0.000 2.080 27 c HN 0.495 nan 8.230 nan 0.000 0.591 28 Y N -1.392 118.995 120.300 0.145 0.000 2.471 28 Y HA 0.260 4.808 4.550 -0.003 0.000 0.249 28 Y C 1.104 177.153 175.900 0.247 0.000 1.116 28 Y CA -0.355 57.873 58.100 0.214 0.000 1.240 28 Y CB -0.035 38.584 38.460 0.263 0.000 1.251 28 Y HN 0.107 nan 8.280 nan 0.000 0.527 29 c N 1.720 120.543 118.600 0.373 0.000 2.227 29 c HA 0.727 5.297 4.570 0.001 0.000 0.333 29 c C 1.345 175.611 174.090 0.293 0.000 1.145 29 c CA 0.413 56.958 56.329 0.359 0.000 1.643 29 c CB -0.820 41.929 42.510 0.398 0.000 2.185 29 c HN 0.841 nan 8.230 nan 0.000 0.497 30 G N 1.614 110.588 108.800 0.290 0.000 2.556 30 G HA2 0.232 4.193 3.960 0.001 0.000 0.114 30 G HA3 0.232 4.193 3.960 0.001 0.000 0.114 30 G C -1.322 173.793 174.900 0.358 0.000 0.956 30 G CA 0.112 45.381 45.100 0.282 0.000 1.263 30 G HN 0.483 nan 8.290 nan 0.000 0.486 31 W N 1.847 123.225 121.300 0.130 0.000 3.615 31 W HA 0.537 5.198 4.660 0.001 0.000 0.319 31 W C 0.721 177.303 176.519 0.106 0.000 1.172 31 W CA -0.062 57.358 57.345 0.125 0.000 1.240 31 W CB 0.698 30.216 29.460 0.098 0.000 1.313 31 W HN 1.842 nan 8.180 nan 0.000 0.487 32 G N 2.409 111.561 108.800 0.587 0.000 2.627 32 G HA2 0.324 4.284 3.960 0.001 0.000 0.312 32 G HA3 0.324 4.284 3.960 0.001 0.000 0.312 32 G C 0.373 175.380 174.900 0.179 0.000 1.299 32 G CA 1.485 46.770 45.100 0.309 0.000 0.989 32 G HN 2.288 nan 8.290 nan 0.000 0.547 33 G N -2.235 106.568 108.800 0.007 0.000 2.321 33 G HA2 0.577 4.537 3.960 0.001 0.000 0.339 33 G HA3 0.577 4.537 3.960 0.001 0.000 0.339 33 G C -1.054 173.674 174.900 -0.286 0.000 1.518 33 G CA 0.436 45.335 45.100 -0.335 0.000 0.994 33 G HN 1.064 nan 8.290 nan 0.000 0.668 34 K N -0.746 119.360 120.400 -0.490 0.000 2.571 34 K HA 0.738 5.058 4.320 0.001 0.000 0.289 34 K C 0.350 176.912 176.600 -0.063 0.000 1.028 34 K CA -0.063 56.176 56.287 -0.080 0.000 0.895 34 K CB 2.289 34.775 32.500 -0.023 0.000 1.534 34 K HN 2.464 nan 8.250 nan 0.000 0.421 35 G N 0.234 109.095 108.800 0.102 0.000 2.681 35 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 35 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 35 G C -0.884 174.108 174.900 0.153 0.000 1.353 35 G CA -0.519 44.632 45.100 0.085 0.000 0.872 35 G HN 0.466 nan 8.290 nan 0.000 0.557 36 T N 3.026 117.616 114.554 0.061 0.000 2.799 36 T HA 0.595 4.945 4.350 0.001 0.000 0.286 36 T C -2.301 172.403 174.700 0.006 0.000 0.973 36 T CA -0.613 61.480 62.100 -0.012 0.000 1.035 36 T CB 1.709 70.546 68.868 -0.053 0.000 0.932 36 T HN 0.526 nan 8.240 nan 0.000 0.469 37 P HA 0.116 nan 4.420 nan 0.000 0.265 37 P C 0.732 177.943 177.300 -0.148 0.000 1.193 37 P CA -0.370 62.715 63.100 -0.025 0.000 0.765 37 P CB 0.634 32.242 31.700 -0.153 0.000 0.823 38 K N 1.747 121.975 120.400 -0.285 0.000 2.155 38 K HA -0.004 4.317 4.320 0.001 0.000 0.203 38 K C 0.688 177.036 176.600 -0.419 0.000 1.052 38 K CA 1.498 57.468 56.287 -0.527 0.000 0.948 38 K CB -0.440 31.320 32.500 -1.234 0.000 0.728 38 K HN 0.672 nan 8.250 nan 0.000 0.448 39 D N -3.121 117.115 120.400 -0.273 0.000 2.768 39 D HA 0.252 4.893 4.640 0.001 0.000 0.327 39 D C 0.610 176.907 176.300 -0.005 0.000 1.302 39 D CA -0.049 53.890 54.000 -0.102 0.000 0.897 39 D CB 0.212 40.984 40.800 -0.045 0.000 1.420 39 D HN -0.144 nan 8.370 nan 0.000 0.494 40 A N -0.192 122.651 122.820 0.039 0.000 1.917 40 A HA -0.166 4.154 4.320 0.001 0.000 0.219 40 A C 1.929 179.578 177.584 0.108 0.000 1.182 40 A CA 2.860 54.934 52.037 0.061 0.000 0.633 40 A CB -1.392 17.650 19.000 0.070 0.000 0.819 40 A HN 0.635 nan 8.150 nan 0.000 0.448 41 T N -0.619 114.023 114.554 0.146 0.000 2.821 41 T HA -0.107 4.243 4.350 0.001 0.000 0.267 41 T C 1.673 176.526 174.700 0.256 0.000 1.046 41 T CA 1.460 63.687 62.100 0.211 0.000 1.139 41 T CB -0.332 68.557 68.868 0.035 0.000 0.871 41 T HN 0.547 nan 8.240 nan 0.000 0.454 42 D N 0.918 121.452 120.400 0.224 0.000 2.178 42 D HA -0.013 4.628 4.640 0.001 0.000 0.202 42 D C 2.328 178.751 176.300 0.206 0.000 0.974 42 D CA 0.796 54.949 54.000 0.255 0.000 0.841 42 D CB -0.005 40.858 40.800 0.106 0.000 0.953 42 D HN 0.254 nan 8.370 nan 0.000 0.478 43 R N -0.521 120.044 120.500 0.109 0.000 2.115 43 R HA -0.045 4.295 4.340 0.001 0.000 0.230 43 R C 2.540 178.912 176.300 0.120 0.000 1.111 43 R CA 0.992 57.138 56.100 0.077 0.000 0.976 43 R CB -0.467 29.839 30.300 0.011 0.000 0.870 43 R HN 0.286 nan 8.270 nan 0.000 0.445 44 c N -0.162 118.497 118.600 0.098 0.000 2.413 44 c HA -0.156 4.414 4.570 0.001 0.000 0.276 44 c C 2.898 176.991 174.090 0.006 0.000 1.248 44 c CA 0.285 56.599 56.329 -0.025 0.000 1.742 44 c CB -0.860 41.558 42.510 -0.154 0.000 2.017 44 c HN 0.612 nan 8.230 nan 0.000 0.481 45 c N -0.112 118.605 118.600 0.196 0.000 2.446 45 c HA -0.085 4.485 4.570 0.001 0.000 0.277 45 c C 2.444 176.658 174.090 0.207 0.000 1.275 45 c CA 0.857 57.344 56.329 0.264 0.000 1.727 45 c CB -1.613 41.148 42.510 0.417 0.000 2.010 45 c HN 0.691 nan 8.230 nan 0.000 0.486 46 F N 1.718 121.645 119.950 -0.038 0.000 2.134 46 F HA -0.137 4.396 4.527 0.009 0.000 0.299 46 F C 2.135 177.818 175.800 -0.195 0.000 1.097 46 F CA 1.724 59.518 58.000 -0.344 0.000 1.264 46 F CB -0.406 38.169 39.000 -0.709 0.000 1.001 46 F HN 0.030 nan 8.300 nan 0.000 0.479 47 V N 0.309 120.146 119.914 -0.128 0.000 2.427 47 V HA -0.288 3.832 4.120 0.001 0.000 0.248 47 V C 2.538 178.487 176.094 -0.241 0.000 1.051 47 V CA 2.178 64.346 62.300 -0.220 0.000 1.048 47 V CB -1.047 30.738 31.823 -0.064 0.000 0.666 47 V HN 0.518 nan 8.190 nan 0.000 0.456 48 H N 0.210 119.117 119.070 -0.271 0.000 2.321 48 H HA -0.184 4.372 4.556 -0.000 0.000 0.300 48 H C 2.180 177.260 175.328 -0.413 0.000 1.087 48 H CA 2.123 57.955 56.048 -0.360 0.000 1.319 48 H CB 0.063 29.636 29.762 -0.314 0.000 1.379 48 H HN 0.390 nan 8.280 nan 0.000 0.501 49 D N -0.056 120.219 120.400 -0.210 0.000 2.104 49 D HA -0.151 4.489 4.640 0.001 0.000 0.194 49 D C 2.553 178.723 176.300 -0.216 0.000 0.994 49 D CA 1.251 55.158 54.000 -0.154 0.000 0.830 49 D CB -0.670 40.137 40.800 0.012 0.000 0.959 49 D HN 0.343 nan 8.370 nan 0.000 0.452 50 c N -0.158 118.222 118.600 -0.367 0.000 2.429 50 c HA -0.148 4.422 4.570 0.001 0.000 0.277 50 c C 3.045 177.003 174.090 -0.220 0.000 1.262 50 c CA 0.209 56.336 56.329 -0.336 0.000 1.733 50 c CB -0.988 41.229 42.510 -0.488 0.000 2.010 50 c HN 0.506 nan 8.230 nan 0.000 0.483 51 c N -0.272 118.171 118.600 -0.263 0.000 2.432 51 c HA -0.128 4.442 4.570 0.001 0.000 0.277 51 c C 2.662 176.702 174.090 -0.082 0.000 1.249 51 c CA 0.976 57.181 56.329 -0.207 0.000 1.725 51 c CB -1.487 40.841 42.510 -0.303 0.000 2.028 51 c HN 0.648 nan 8.230 nan 0.000 0.477 52 Y N 1.285 121.407 120.300 -0.296 0.000 2.181 52 Y HA 0.005 4.556 4.550 0.002 0.000 0.288 52 Y C 2.725 178.545 175.900 -0.134 0.000 1.146 52 Y CA 1.305 59.275 58.100 -0.217 0.000 1.164 52 Y CB -1.585 36.764 38.460 -0.185 0.000 0.982 52 Y HN 0.426 nan 8.280 nan 0.000 0.515 53 G N -0.034 108.792 108.800 0.044 0.000 2.485 53 G HA2 -0.288 3.672 3.960 0.001 0.000 0.221 53 G HA3 -0.288 3.672 3.960 0.001 0.000 0.221 53 G C 1.483 176.372 174.900 -0.019 0.000 1.115 53 G CA 1.035 46.137 45.100 0.003 0.000 0.751 53 G HN 0.310 nan 8.290 nan 0.000 0.567 54 N N 0.048 118.726 118.700 -0.036 0.000 2.449 54 N HA 0.104 4.844 4.740 0.001 0.000 0.191 54 N C 0.330 175.815 175.510 -0.042 0.000 1.161 54 N CA 0.252 53.277 53.050 -0.043 0.000 0.863 54 N CB 0.245 38.698 38.487 -0.057 0.000 0.980 54 N HN 0.287 nan 8.380 nan 0.000 0.458 55 L N 0.941 122.138 121.223 -0.043 0.000 2.637 55 L HA 0.410 4.750 4.340 0.001 0.000 0.241 55 L C -2.369 174.466 176.870 -0.058 0.000 1.398 55 L CA -1.564 53.240 54.840 -0.060 0.000 0.895 55 L CB 1.106 43.110 42.059 -0.091 0.000 1.183 55 L HN -0.268 nan 8.230 nan 0.000 0.497 68 P HA -0.162 nan 4.420 nan 0.000 0.216 68 P C 1.170 178.351 177.300 -0.199 0.000 1.153 68 P CA 1.441 64.269 63.100 -0.453 0.000 0.858 68 P CB 0.461 31.358 31.700 -1.337 0.000 0.789 69 K N -0.607 119.714 120.400 -0.131 0.000 2.217 69 K HA -0.003 4.317 4.320 0.001 0.000 0.202 69 K C 1.973 178.570 176.600 -0.004 0.000 1.051 69 K CA 1.723 58.008 56.287 -0.005 0.000 0.952 69 K CB -0.221 32.275 32.500 -0.006 0.000 0.736 69 K HN 0.269 nan 8.250 nan 0.000 0.453 70 S N -0.429 115.253 115.700 -0.031 0.000 2.520 70 S HA 0.021 4.492 4.470 0.001 0.000 0.219 70 S C 0.306 174.895 174.600 -0.019 0.000 1.028 70 S CA -0.392 57.795 58.200 -0.022 0.000 0.921 70 S CB 0.220 63.404 63.200 -0.027 0.000 0.844 70 S HN 0.023 nan 8.310 nan 0.000 0.495 71 D N 2.754 123.144 120.400 -0.017 0.000 2.336 71 D HA 0.257 4.898 4.640 0.001 0.000 0.249 71 D C -0.258 176.059 176.300 0.027 0.000 1.213 71 D CA -0.130 53.872 54.000 0.003 0.000 0.870 71 D CB 0.545 41.346 40.800 0.001 0.000 1.076 71 D HN 0.245 nan 8.370 nan 0.000 0.483 72 R N 3.007 123.504 120.500 -0.005 0.000 2.490 72 R HA 0.336 4.676 4.340 0.001 0.000 0.280 72 R C -0.387 175.920 176.300 0.012 0.000 1.077 72 R CA -0.400 55.659 56.100 -0.067 0.000 1.065 72 R CB 0.713 30.970 30.300 -0.072 0.000 1.003 72 R HN 0.475 nan 8.270 nan 0.000 0.470 73 Y N -1.229 119.105 120.300 0.056 0.000 2.665 73 Y HA 0.622 5.172 4.550 0.000 0.000 0.336 73 Y C -0.888 175.075 175.900 0.104 0.000 1.085 73 Y CA -1.525 56.613 58.100 0.063 0.000 1.096 73 Y CB 1.159 39.653 38.460 0.057 0.000 1.301 73 Y HN 0.094 nan 8.280 nan 0.000 0.493 74 K N 1.248 121.863 120.400 0.358 0.000 2.318 74 K HA 0.438 4.758 4.320 0.001 0.000 0.249 74 K C -1.716 175.116 176.600 0.387 0.000 0.942 74 K CA -0.712 55.718 56.287 0.238 0.000 0.808 74 K CB 2.435 34.991 32.500 0.093 0.000 1.189 74 K HN 0.964 nan 8.250 nan 0.000 0.428 75 Y N -1.202 119.204 120.300 0.177 0.000 2.571 75 Y HA 0.598 5.149 4.550 0.001 0.000 0.341 75 Y C -0.931 175.021 175.900 0.087 0.000 1.076 75 Y CA -1.241 56.944 58.100 0.143 0.000 1.029 75 Y CB 1.504 40.083 38.460 0.198 0.000 1.308 75 Y HN 0.537 nan 8.280 nan 0.000 0.461 76 K N 1.336 121.796 120.400 0.101 0.000 2.395 76 K HA 0.706 5.026 4.320 0.001 0.000 0.245 76 K C -1.166 175.501 176.600 0.112 0.000 1.017 76 K CA -1.337 54.946 56.287 -0.006 0.000 0.852 76 K CB 2.117 34.616 32.500 -0.001 0.000 1.311 76 K HN 0.597 nan 8.250 nan 0.000 0.452 77 R N 1.140 121.676 120.500 0.061 0.000 2.295 77 R HA 0.285 4.626 4.340 0.001 0.000 0.324 77 R C -0.807 175.524 176.300 0.053 0.000 0.968 77 R CA -0.772 55.380 56.100 0.087 0.000 0.837 77 R CB 1.699 32.046 30.300 0.077 0.000 1.133 77 R HN 0.460 nan 8.270 nan 0.000 0.450 78 V N 4.960 124.906 119.914 0.054 0.000 2.306 78 V HA 0.061 4.181 4.120 0.001 0.000 0.286 78 V C 0.443 176.556 176.094 0.031 0.000 1.404 78 V CA -0.111 62.210 62.300 0.035 0.000 1.467 78 V CB -0.657 31.185 31.823 0.032 0.000 1.459 78 V HN 0.807 nan 8.190 nan 0.000 0.518 79 N N 2.090 120.808 118.700 0.030 0.000 2.965 79 N HA -0.186 4.554 4.740 0.001 0.000 0.232 79 N C 1.046 176.574 175.510 0.031 0.000 0.913 79 N CA 1.902 54.968 53.050 0.026 0.000 0.981 79 N CB -1.184 37.315 38.487 0.020 0.000 1.077 79 N HN 0.813 nan 8.380 nan 0.000 0.589 80 G N -2.556 106.268 108.800 0.041 0.000 3.609 80 G HA2 0.332 4.293 3.960 0.001 0.000 0.219 80 G HA3 0.332 4.293 3.960 0.001 0.000 0.219 80 G C 0.001 174.931 174.900 0.050 0.000 0.951 80 G CA 0.568 45.694 45.100 0.043 0.000 0.867 80 G HN 0.784 nan 8.290 nan 0.000 0.478 81 A N 0.864 123.711 122.820 0.046 0.000 2.388 81 A HA 0.703 5.023 4.320 0.001 0.000 0.257 81 A C 0.148 177.775 177.584 0.073 0.000 1.095 81 A CA -0.083 51.980 52.037 0.045 0.000 0.791 81 A CB 0.112 19.131 19.000 0.031 0.000 1.029 81 A HN 0.499 nan 8.150 nan 0.000 0.489 82 I N 3.139 123.749 120.570 0.067 0.000 2.291 82 I HA 0.206 4.376 4.170 0.001 0.000 0.290 82 I C -0.740 175.429 176.117 0.085 0.000 1.050 82 I CA -0.341 61.022 61.300 0.104 0.000 1.245 82 I CB 0.982 38.991 38.000 0.015 0.000 1.405 82 I HN 0.235 nan 8.210 nan 0.000 0.478 83 V N 5.798 125.793 119.914 0.135 0.000 2.347 83 V HA 0.200 4.320 4.120 0.001 0.000 0.280 83 V C 0.232 176.404 176.094 0.131 0.000 1.021 83 V CA -0.680 61.675 62.300 0.093 0.000 0.847 83 V CB 1.206 33.071 31.823 0.070 0.000 0.990 83 V HN 0.776 nan 8.190 nan 0.000 0.444 84 c N 4.460 123.102 118.600 0.070 0.000 2.629 84 c HA 0.276 4.847 4.570 0.001 0.000 0.410 84 c C 0.889 175.023 174.090 0.073 0.000 1.339 84 c CA -0.292 56.079 56.329 0.070 0.000 1.810 84 c CB -0.554 41.922 42.510 -0.057 0.000 2.549 84 c HN 0.898 nan 8.230 nan 0.000 0.589 85 E N 1.896 122.167 120.200 0.118 0.000 2.373 85 E HA 0.244 4.594 4.350 0.001 0.000 0.263 85 E C 0.340 176.973 176.600 0.055 0.000 1.073 85 E CA -0.181 56.267 56.400 0.081 0.000 0.894 85 E CB 0.582 30.336 29.700 0.090 0.000 1.008 85 E HN 0.593 nan 8.360 nan 0.000 0.420 89 T N -1.372 113.193 114.554 0.018 0.000 2.788 89 T HA 0.437 4.788 4.350 0.001 0.000 0.287 89 T C 1.786 176.481 174.700 -0.008 0.000 1.007 89 T CA 1.083 63.185 62.100 0.003 0.000 1.005 89 T CB 1.399 70.269 68.868 0.003 0.000 1.012 89 T HN 1.456 nan 8.240 nan 0.000 0.530 90 S N -0.507 115.183 115.700 -0.016 0.000 2.383 90 S HA -0.145 4.326 4.470 0.001 0.000 0.229 90 S C 2.082 176.658 174.600 -0.039 0.000 1.030 90 S CA 1.291 59.475 58.200 -0.027 0.000 1.002 90 S CB -1.121 62.063 63.200 -0.026 0.000 0.829 90 S HN 0.776 nan 8.310 nan 0.000 0.467 91 c N 1.271 119.850 118.600 -0.035 0.000 2.446 91 c HA 0.059 4.629 4.570 0.001 0.000 0.277 91 c C 2.670 176.730 174.090 -0.050 0.000 1.275 91 c CA 0.979 57.279 56.329 -0.048 0.000 1.727 91 c CB -1.404 41.080 42.510 -0.043 0.000 2.010 91 c HN 0.709 nan 8.230 nan 0.000 0.486 92 E N 0.840 121.031 120.200 -0.015 0.000 2.077 92 E HA -0.178 4.172 4.350 0.001 0.000 0.193 92 E C 1.818 178.366 176.600 -0.088 0.000 0.989 92 E CA 1.213 57.625 56.400 0.019 0.000 0.800 92 E CB -0.158 29.597 29.700 0.092 0.000 0.746 92 E HN 0.578 nan 8.360 nan 0.000 0.452 93 N N 0.742 119.394 118.700 -0.079 0.000 2.058 93 N HA -0.140 4.600 4.740 0.001 0.000 0.191 93 N C 1.673 177.082 175.510 -0.168 0.000 1.037 93 N CA 1.180 54.161 53.050 -0.116 0.000 0.848 93 N CB -0.207 38.239 38.487 -0.069 0.000 1.021 93 N HN 0.101 nan 8.380 nan 0.000 0.422 94 R N -0.066 120.354 120.500 -0.133 0.000 2.115 94 R HA 0.074 4.415 4.340 0.001 0.000 0.230 94 R C 2.026 178.224 176.300 -0.170 0.000 1.111 94 R CA 0.622 56.640 56.100 -0.136 0.000 0.976 94 R CB -0.264 29.976 30.300 -0.100 0.000 0.870 94 R HN 0.178 nan 8.270 nan 0.000 0.445 95 I N 0.013 120.469 120.570 -0.190 0.000 2.252 95 I HA -0.305 3.866 4.170 0.001 0.000 0.245 95 I C 2.543 178.447 176.117 -0.354 0.000 1.102 95 I CA 1.058 62.246 61.300 -0.186 0.000 1.385 95 I CB -0.240 37.689 38.000 -0.118 0.000 1.064 95 I HN 0.279 nan 8.210 nan 0.000 0.414 96 c N 0.795 118.976 118.600 -0.699 0.000 2.413 96 c HA -0.159 4.411 4.570 0.001 0.000 0.277 96 c C 2.763 176.564 174.090 -0.482 0.000 1.265 96 c CA 1.046 56.749 56.329 -1.042 0.000 1.752 96 c CB -0.991 40.868 42.510 -1.085 0.000 1.998 96 c HN 0.449 nan 8.230 nan 0.000 0.489 97 E N -0.309 119.700 120.200 -0.318 0.000 2.204 97 E HA -0.130 4.221 4.350 0.001 0.000 0.194 97 E C 2.245 178.723 176.600 -0.203 0.000 0.989 97 E CA 1.295 57.566 56.400 -0.215 0.000 0.824 97 E CB -0.562 29.042 29.700 -0.159 0.000 0.756 97 E HN 0.765 nan 8.360 nan 0.000 0.477 98 c N 1.203 119.673 118.600 -0.215 0.000 2.457 98 c HA -0.082 4.488 4.570 0.001 0.000 0.278 98 c C 2.204 176.153 174.090 -0.234 0.000 1.309 98 c CA 0.441 56.622 56.329 -0.247 0.000 1.735 98 c CB -0.599 41.742 42.510 -0.282 0.000 1.992 98 c HN 0.368 nan 8.230 nan 0.000 0.493 99 D N 0.693 120.933 120.400 -0.267 0.000 2.123 99 D HA -0.110 4.531 4.640 0.001 0.000 0.200 99 D C 2.174 178.318 176.300 -0.261 0.000 0.976 99 D CA 0.958 54.680 54.000 -0.463 0.000 0.831 99 D CB -0.483 40.046 40.800 -0.451 0.000 0.974 99 D HN 0.522 nan 8.370 nan 0.000 0.469 100 K N 0.925 121.199 120.400 -0.211 0.000 2.063 100 K HA -0.120 4.201 4.320 0.001 0.000 0.208 100 K C 1.981 178.503 176.600 -0.130 0.000 1.048 100 K CA 1.401 57.594 56.287 -0.156 0.000 0.928 100 K CB -0.070 32.333 32.500 -0.162 0.000 0.713 100 K HN 0.026 nan 8.250 nan 0.000 0.442 101 A N 1.168 123.901 122.820 -0.145 0.000 1.902 101 A HA -0.096 4.224 4.320 0.001 0.000 0.217 101 A C 2.377 179.848 177.584 -0.188 0.000 1.181 101 A CA 1.922 53.876 52.037 -0.140 0.000 0.623 101 A CB -0.845 18.074 19.000 -0.135 0.000 0.818 101 A HN 0.527 nan 8.150 nan 0.000 0.443 102 A N -0.154 122.535 122.820 -0.218 0.000 1.877 102 A HA 0.166 4.486 4.320 0.001 0.000 0.216 102 A C 2.529 179.772 177.584 -0.568 0.000 1.186 102 A CA 2.137 53.898 52.037 -0.460 0.000 0.620 102 A CB -1.088 17.632 19.000 -0.465 0.000 0.822 102 A HN 1.087 nan 8.150 nan 0.000 0.443 103 A N -0.268 122.452 122.820 -0.166 0.000 1.908 103 A HA -0.115 4.206 4.320 0.001 0.000 0.218 103 A C 2.127 179.674 177.584 -0.061 0.000 1.181 103 A CA 1.674 53.692 52.037 -0.032 0.000 0.627 103 A CB -0.600 18.439 19.000 0.064 0.000 0.818 103 A HN 0.480 nan 8.150 nan 0.000 0.445 104 I N -1.113 119.404 120.570 -0.087 0.000 2.202 104 I HA -0.277 3.893 4.170 0.001 0.000 0.242 104 I C 2.662 178.739 176.117 -0.067 0.000 1.091 104 I CA 1.306 62.573 61.300 -0.056 0.000 1.368 104 I CB -0.330 37.637 38.000 -0.055 0.000 1.058 104 I HN 0.542 nan 8.210 nan 0.000 0.410 105 c N 0.608 119.118 118.600 -0.151 0.000 2.401 105 c HA -0.241 4.330 4.570 0.001 0.000 0.276 105 c C 2.803 176.874 174.090 -0.031 0.000 1.233 105 c CA 0.865 57.112 56.329 -0.135 0.000 1.753 105 c CB -1.168 41.202 42.510 -0.234 0.000 2.029 105 c HN 0.441 nan 8.230 nan 0.000 0.478 106 F N 1.309 121.208 119.950 -0.084 0.000 2.146 106 F HA 0.013 4.539 4.527 -0.001 0.000 0.298 106 F C 2.517 178.300 175.800 -0.027 0.000 1.096 106 F CA 1.798 59.734 58.000 -0.107 0.000 1.275 106 F CB -1.276 37.509 39.000 -0.357 0.000 1.008 106 F HN 0.178 nan 8.300 nan 0.000 0.480 107 R N 0.979 121.575 120.500 0.160 0.000 2.081 107 R HA -0.195 4.145 4.340 0.001 0.000 0.235 107 R C 2.082 178.432 176.300 0.083 0.000 1.131 107 R CA 1.760 57.919 56.100 0.098 0.000 0.960 107 R CB -0.983 29.352 30.300 0.057 0.000 0.856 107 R HN 0.383 nan 8.270 nan 0.000 0.436 108 Q N -0.326 119.514 119.800 0.067 0.000 2.291 108 Q HA -0.045 4.296 4.340 0.001 0.000 0.206 108 Q C 0.206 176.251 176.000 0.075 0.000 0.976 108 Q CA 1.520 57.355 55.803 0.053 0.000 0.875 108 Q CB 0.142 28.898 28.738 0.029 0.000 0.927 108 Q HN 0.368 nan 8.270 nan 0.000 0.450 109 N N -0.318 118.450 118.700 0.113 0.000 2.338 109 N HA 0.099 4.840 4.740 0.001 0.000 0.251 109 N C 0.618 176.227 175.510 0.165 0.000 1.199 109 N CA -0.018 53.112 53.050 0.132 0.000 0.879 109 N CB 0.580 39.155 38.487 0.147 0.000 1.159 109 N HN 0.277 nan 8.380 nan 0.000 0.514 110 L N 0.579 121.887 121.223 0.142 0.000 2.083 110 L HA -0.137 4.203 4.340 0.001 0.000 0.209 110 L C 1.538 178.488 176.870 0.133 0.000 1.083 110 L CA 1.348 56.267 54.840 0.131 0.000 0.752 110 L CB -0.230 41.871 42.059 0.070 0.000 0.899 110 L HN 0.243 nan 8.230 nan 0.000 0.433 111 N N -1.176 117.587 118.700 0.105 0.000 2.364 111 N HA -0.153 4.587 4.740 0.001 0.000 0.183 111 N C 1.234 176.814 175.510 0.116 0.000 1.022 111 N CA 1.563 54.669 53.050 0.094 0.000 0.883 111 N CB 0.059 38.587 38.487 0.068 0.000 0.965 111 N HN 0.419 nan 8.380 nan 0.000 0.438 112 T N -3.387 111.252 114.554 0.142 0.000 3.092 112 T HA 0.026 4.376 4.350 0.001 0.000 0.258 112 T C 0.167 174.987 174.700 0.201 0.000 1.031 112 T CA -0.545 61.644 62.100 0.147 0.000 0.925 112 T CB -0.459 68.482 68.868 0.121 0.000 1.036 112 T HN 0.127 nan 8.240 nan 0.000 0.544 113 Y N 2.586 122.946 120.300 0.099 0.000 2.632 113 Y HA 0.407 4.959 4.550 0.004 0.000 0.329 113 Y C 0.085 176.085 175.900 0.167 0.000 1.174 113 Y CA -0.211 57.955 58.100 0.111 0.000 1.469 113 Y CB 0.353 38.807 38.460 -0.011 0.000 1.242 113 Y HN 0.156 nan 8.280 nan 0.000 0.540 114 S N 5.940 121.598 115.700 -0.070 0.000 2.552 114 S HA 0.293 4.763 4.470 0.001 0.000 0.314 114 S C 0.627 175.132 174.600 -0.158 0.000 1.099 114 S CA -0.889 57.293 58.200 -0.030 0.000 1.070 114 S CB 0.943 64.132 63.200 -0.019 0.000 0.998 114 S HN 0.876 nan 8.310 nan 0.000 0.474 115 K N 2.585 122.968 120.400 -0.028 0.000 2.280 115 K HA -0.124 4.197 4.320 0.001 0.000 0.202 115 K C 1.811 178.335 176.600 -0.126 0.000 1.047 115 K CA 1.177 57.462 56.287 -0.003 0.000 0.942 115 K CB -0.037 32.500 32.500 0.062 0.000 0.739 115 K HN 0.652 nan 8.250 nan 0.000 0.457 116 K N -0.366 119.887 120.400 -0.246 0.000 2.515 116 K HA -0.131 4.189 4.320 0.001 0.000 0.196 116 K C 0.663 177.031 176.600 -0.388 0.000 1.038 116 K CA 1.208 57.305 56.287 -0.316 0.000 0.967 116 K CB 0.022 32.288 32.500 -0.390 0.000 0.780 116 K HN 0.080 nan 8.250 nan 0.000 0.483 117 Y N 0.703 120.803 120.300 -0.334 0.000 2.458 117 Y HA 0.332 4.879 4.550 -0.005 0.000 0.256 117 Y C 0.537 176.118 175.900 -0.531 0.000 1.159 117 Y CA -0.559 57.187 58.100 -0.589 0.000 1.261 117 Y CB 0.126 37.852 38.460 -1.223 0.000 1.119 117 Y HN -0.019 nan 8.280 nan 0.000 0.524 118 M N 0.592 120.090 119.600 -0.170 0.000 2.217 118 M HA 0.116 4.597 4.480 0.001 0.000 0.354 118 M C 0.381 176.708 176.300 0.044 0.000 1.225 118 M CA 0.337 55.627 55.300 -0.018 0.000 1.137 118 M CB 0.435 33.065 32.600 0.050 0.000 1.576 118 M HN 0.218 nan 8.290 nan 0.000 0.461 119 L N 2.339 123.610 121.223 0.079 0.000 3.843 119 L HA -0.285 4.055 4.340 0.001 0.000 0.411 119 L C -0.499 176.435 176.870 0.106 0.000 1.205 119 L CA -0.029 54.862 54.840 0.086 0.000 0.945 119 L CB -2.358 39.735 42.059 0.057 0.000 1.929 119 L HN 0.636 nan 8.230 nan 0.000 0.934 120 Y N 2.676 122.961 120.300 -0.024 0.000 2.721 120 Y HA 0.203 4.750 4.550 -0.005 0.000 0.329 120 Y C -1.163 174.738 175.900 0.003 0.000 1.211 120 Y CA -1.368 56.718 58.100 -0.024 0.000 1.512 120 Y CB 0.461 38.893 38.460 -0.047 0.000 1.249 120 Y HN -0.020 nan 8.280 nan 0.000 0.549 121 P HA -0.022 nan 4.420 nan 0.000 0.269 121 P C -0.233 177.004 177.300 -0.104 0.000 1.209 121 P CA -0.147 62.891 63.100 -0.102 0.000 0.776 121 P CB 0.557 32.298 31.700 0.069 0.000 0.876 125 L N 1.018 121.743 121.223 -0.829 0.000 2.592 125 L HA 0.251 4.591 4.340 0.001 0.000 0.227 125 L C 0.099 176.878 176.870 -0.153 0.000 1.127 125 L CA 0.176 54.615 54.840 -0.668 0.000 0.884 125 L CB 0.064 41.600 42.059 -0.872 0.000 1.065 125 L HN 0.258 nan 8.230 nan 0.000 0.457 126 c N 1.884 120.441 118.600 -0.072 0.000 2.158 126 c HA 0.299 4.869 4.570 0.001 0.000 0.350 126 c C 0.566 174.646 174.090 -0.017 0.000 1.064 126 c CA -0.774 55.556 56.329 0.001 0.000 1.507 126 c CB -1.372 41.130 42.510 -0.012 0.000 1.934 126 c HN 0.283 nan 8.230 nan 0.000 0.479 127 K N 1.635 122.028 120.400 -0.012 0.000 2.281 127 K HA 0.864 5.184 4.320 0.001 0.000 0.242 127 K C 0.320 176.924 176.600 0.007 0.000 0.971 127 K CA -0.175 56.110 56.287 -0.003 0.000 0.834 127 K CB 1.657 34.150 32.500 -0.011 0.000 1.181 127 K HN 0.783 nan 8.250 nan 0.000 0.435 128 G N 0.591 109.399 108.800 0.013 0.000 2.631 128 G HA2 -0.073 3.888 3.960 0.001 0.000 0.504 128 G HA3 -0.073 3.888 3.960 0.001 0.000 0.504 128 G C -1.456 173.461 174.900 0.028 0.000 1.306 128 G CA -0.819 44.289 45.100 0.013 0.000 0.897 128 G HN 0.422 nan 8.290 nan 0.000 0.520 129 E N -0.806 119.407 120.200 0.022 0.000 2.314 129 E HA 0.724 5.074 4.350 0.001 0.000 0.272 129 E C -0.899 175.711 176.600 0.018 0.000 0.884 129 E CA -0.657 55.768 56.400 0.042 0.000 0.753 129 E CB 1.975 31.702 29.700 0.046 0.000 1.213 129 E HN 0.678 nan 8.360 nan 0.000 0.432 130 L N 2.886 124.136 121.223 0.045 0.000 2.482 130 L HA 0.420 4.761 4.340 0.001 0.000 0.269 130 L C -0.318 176.657 176.870 0.176 0.000 0.967 130 L CA -0.500 54.339 54.840 -0.002 0.000 0.851 130 L CB 1.396 43.266 42.059 -0.315 0.000 1.242 130 L HN 0.318 nan 8.230 nan 0.000 0.404 133 c N 0.000 118.672 118.600 0.120 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.338 56.329 0.015 0.000 1.963 133 c CB 0.000 42.428 42.510 -0.136 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568