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 1g8e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTSELLKHI YDINLSYLLL AQRLIVQDKA SAMFRLGINE EMATTLAALT DATA SEQUENCE LPQMVKLAET NQLVCHFRFD SHQTITQLTQ DSRVDDLQQI HTGIMLST 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.196 176.300 -0.173 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.144 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 H N 0.262 119.337 119.070 0.008 0.000 2.505 2 H HA 0.368 4.935 4.556 0.019 0.000 0.351 2 H C -0.237 175.100 175.328 0.015 0.000 1.151 2 H CA 0.434 56.489 56.048 0.012 0.000 1.339 2 H CB 1.629 31.401 29.762 0.017 0.000 1.483 2 H HN 0.555 nan 8.280 nan 0.000 0.558 3 T N 0.285 114.932 114.554 0.155 0.000 2.856 3 T HA -0.041 4.320 4.350 0.019 0.000 0.306 3 T C 1.712 176.462 174.700 0.083 0.000 1.062 3 T CA 0.158 62.312 62.100 0.090 0.000 1.083 3 T CB 0.406 69.317 68.868 0.071 0.000 0.984 3 T HN 0.799 nan 8.240 nan 0.000 0.542 4 S N 2.413 118.146 115.700 0.055 0.000 2.380 4 S HA -0.219 4.262 4.470 0.019 0.000 0.229 4 S C 1.818 176.446 174.600 0.047 0.000 1.043 4 S CA 1.783 60.007 58.200 0.041 0.000 1.038 4 S CB -0.583 62.630 63.200 0.022 0.000 0.872 4 S HN 0.902 nan 8.310 nan 0.000 0.456 5 E N 2.285 122.525 120.200 0.066 0.000 2.150 5 E HA -0.092 4.269 4.350 0.019 0.000 0.193 5 E C 2.158 178.867 176.600 0.182 0.000 0.985 5 E CA 1.106 57.567 56.400 0.102 0.000 0.814 5 E CB -0.717 29.060 29.700 0.128 0.000 0.752 5 E HN 0.669 nan 8.360 nan 0.000 0.466 6 L N -0.078 121.226 121.223 0.135 0.000 2.156 6 L HA -0.090 4.262 4.340 0.019 0.000 0.208 6 L C 2.582 179.505 176.870 0.088 0.000 1.095 6 L CA 0.316 55.221 54.840 0.110 0.000 0.770 6 L CB -0.374 41.688 42.059 0.005 0.000 0.914 6 L HN 0.107 nan 8.230 nan 0.000 0.439 7 L N 0.302 121.571 121.223 0.076 0.000 2.093 7 L HA -0.189 4.162 4.340 0.019 0.000 0.208 7 L C 2.565 179.478 176.870 0.072 0.000 1.085 7 L CA 1.691 56.572 54.840 0.067 0.000 0.755 7 L CB -0.710 41.384 42.059 0.058 0.000 0.904 7 L HN 0.172 nan 8.230 nan 0.000 0.435 8 K N -1.730 118.694 120.400 0.039 0.000 2.097 8 K HA -0.163 4.168 4.320 0.019 0.000 0.205 8 K C 2.123 178.716 176.600 -0.013 0.000 1.050 8 K CA 1.010 57.299 56.287 0.004 0.000 0.938 8 K CB -0.045 32.398 32.500 -0.095 0.000 0.718 8 K HN 0.407 nan 8.250 nan 0.000 0.442 9 H N 0.109 119.221 119.070 0.069 0.000 2.462 9 H HA -0.029 4.538 4.556 0.019 0.000 0.292 9 H C 2.074 177.420 175.328 0.031 0.000 1.049 9 H CA 1.225 57.298 56.048 0.041 0.000 1.334 9 H CB 0.131 29.900 29.762 0.012 0.000 1.404 9 H HN 0.243 nan 8.280 nan 0.000 0.544 10 I N 0.099 120.746 120.570 0.129 0.000 2.202 10 I HA -0.302 3.879 4.170 0.019 0.000 0.242 10 I C 2.534 178.703 176.117 0.087 0.000 1.091 10 I CA 1.051 62.399 61.300 0.080 0.000 1.368 10 I CB -0.355 37.681 38.000 0.060 0.000 1.058 10 I HN 0.125 nan 8.210 nan 0.000 0.410 11 Y N 2.140 122.443 120.300 0.006 0.000 2.145 11 Y HA -0.311 4.251 4.550 0.020 0.000 0.286 11 Y C 2.139 178.043 175.900 0.007 0.000 1.145 11 Y CA 1.789 59.889 58.100 0.000 0.000 1.148 11 Y CB -0.441 38.011 38.460 -0.014 0.000 0.981 11 Y HN 0.184 nan 8.280 nan 0.000 0.507 12 D N 0.503 120.813 120.400 -0.150 0.000 2.123 12 D HA -0.229 4.422 4.640 0.019 0.000 0.196 12 D C 2.275 178.493 176.300 -0.137 0.000 0.992 12 D CA 1.879 55.756 54.000 -0.204 0.000 0.833 12 D CB -0.503 40.270 40.800 -0.046 0.000 0.954 12 D HN 0.557 nan 8.370 nan 0.000 0.455 13 I N 0.467 121.016 120.570 -0.035 0.000 2.439 13 I HA -0.205 3.977 4.170 0.019 0.000 0.251 13 I C 1.733 177.851 176.117 0.001 0.000 1.139 13 I CA 0.917 62.222 61.300 0.009 0.000 1.438 13 I CB 0.037 38.063 38.000 0.043 0.000 1.085 13 I HN -0.045 nan 8.210 nan 0.000 0.427 14 N N 0.277 118.947 118.700 -0.051 0.000 2.084 14 N HA -0.226 4.526 4.740 0.019 0.000 0.190 14 N C 1.800 177.282 175.510 -0.045 0.000 1.030 14 N CA 1.210 54.238 53.050 -0.037 0.000 0.849 14 N CB -0.097 38.364 38.487 -0.044 0.000 1.012 14 N HN 0.214 nan 8.380 nan 0.000 0.423 15 L N 1.167 122.270 121.223 -0.201 0.000 2.046 15 L HA -0.075 4.276 4.340 0.019 0.000 0.208 15 L C 2.116 178.935 176.870 -0.086 0.000 1.077 15 L CA 1.627 56.349 54.840 -0.195 0.000 0.747 15 L CB -0.637 41.184 42.059 -0.397 0.000 0.896 15 L HN 0.001 nan 8.230 nan 0.000 0.432 16 S N -1.655 114.005 115.700 -0.065 0.000 2.382 16 S HA -0.236 4.246 4.470 0.019 0.000 0.228 16 S C 1.856 176.464 174.600 0.014 0.000 1.027 16 S CA 1.473 59.661 58.200 -0.020 0.000 0.991 16 S CB -0.603 62.596 63.200 -0.000 0.000 0.823 16 S HN 0.602 nan 8.310 nan 0.000 0.469 17 Y N 2.058 122.327 120.300 -0.051 0.000 2.200 17 Y HA -0.033 4.528 4.550 0.019 0.000 0.290 17 Y C 1.896 177.774 175.900 -0.036 0.000 1.137 17 Y CA 1.223 59.303 58.100 -0.034 0.000 1.163 17 Y CB -0.296 38.147 38.460 -0.029 0.000 0.988 17 Y HN 0.134 nan 8.280 nan 0.000 0.518 18 L N -0.670 120.610 121.223 0.095 0.000 2.046 18 L HA -0.249 4.102 4.340 0.019 0.000 0.208 18 L C 2.345 179.189 176.870 -0.043 0.000 1.077 18 L CA 1.214 56.073 54.840 0.031 0.000 0.747 18 L CB -0.623 41.461 42.059 0.041 0.000 0.896 18 L HN 0.279 nan 8.230 nan 0.000 0.432 19 L N -0.819 120.375 121.223 -0.048 0.000 2.109 19 L HA -0.201 4.151 4.340 0.019 0.000 0.207 19 L C 2.499 179.321 176.870 -0.080 0.000 1.086 19 L CA 0.594 55.401 54.840 -0.054 0.000 0.760 19 L CB -0.302 41.731 42.059 -0.043 0.000 0.910 19 L HN 0.245 nan 8.230 nan 0.000 0.437 20 L N 0.078 121.230 121.223 -0.119 0.000 2.056 20 L HA -0.114 4.238 4.340 0.019 0.000 0.207 20 L C 2.591 179.346 176.870 -0.193 0.000 1.078 20 L CA 1.952 56.699 54.840 -0.155 0.000 0.749 20 L CB -0.637 41.299 42.059 -0.204 0.000 0.901 20 L HN 0.127 nan 8.230 nan 0.000 0.433 21 A N -1.130 121.536 122.820 -0.256 0.000 1.902 21 A HA -0.240 4.091 4.320 0.019 0.000 0.217 21 A C 2.215 179.733 177.584 -0.109 0.000 1.181 21 A CA 1.791 53.697 52.037 -0.218 0.000 0.623 21 A CB -0.562 18.312 19.000 -0.211 0.000 0.818 21 A HN 0.659 nan 8.150 nan 0.000 0.443 22 Q N -1.124 118.628 119.800 -0.080 0.000 2.119 22 Q HA -0.158 4.193 4.340 0.019 0.000 0.201 22 Q C 2.376 178.349 176.000 -0.045 0.000 0.972 22 Q CA 1.351 57.125 55.803 -0.048 0.000 0.847 22 Q CB -0.170 28.548 28.738 -0.034 0.000 0.903 22 Q HN 0.706 nan 8.270 nan 0.000 0.433 23 R N 0.381 120.848 120.500 -0.055 0.000 2.073 23 R HA -0.171 4.180 4.340 0.019 0.000 0.234 23 R C 2.002 178.276 176.300 -0.043 0.000 1.134 23 R CA 1.051 57.124 56.100 -0.045 0.000 0.952 23 R CB -0.070 30.201 30.300 -0.049 0.000 0.850 23 R HN 0.139 nan 8.270 nan 0.000 0.433 24 L N 1.110 122.298 121.223 -0.059 0.000 2.017 24 L HA -0.152 4.200 4.340 0.019 0.000 0.208 24 L C 2.327 179.179 176.870 -0.031 0.000 1.073 24 L CA 1.604 56.415 54.840 -0.048 0.000 0.745 24 L CB -0.749 41.269 42.059 -0.069 0.000 0.894 24 L HN 0.269 nan 8.230 nan 0.000 0.432 25 I N -0.672 119.878 120.570 -0.033 0.000 2.286 25 I HA -0.257 3.924 4.170 0.019 0.000 0.248 25 I C 2.374 178.483 176.117 -0.014 0.000 1.115 25 I CA 1.386 62.674 61.300 -0.020 0.000 1.392 25 I CB -0.453 37.535 38.000 -0.019 0.000 1.065 25 I HN 0.248 nan 8.210 nan 0.000 0.418 26 V N -1.512 118.392 119.914 -0.017 0.000 2.548 26 V HA -0.186 3.945 4.120 0.019 0.000 0.249 26 V C 2.040 178.127 176.094 -0.011 0.000 1.055 26 V CA 1.273 63.566 62.300 -0.013 0.000 1.065 26 V CB -0.714 31.101 31.823 -0.013 0.000 0.681 26 V HN 0.436 nan 8.190 nan 0.000 0.462 27 Q N 0.056 119.848 119.800 -0.013 0.000 2.163 27 Q HA 0.103 4.455 4.340 0.019 0.000 0.198 27 Q C 0.310 176.306 176.000 -0.007 0.000 0.954 27 Q CA 1.246 57.043 55.803 -0.010 0.000 0.851 27 Q CB 0.329 29.060 28.738 -0.012 0.000 0.928 27 Q HN 0.687 nan 8.270 nan 0.000 0.459 28 D N -0.471 119.926 120.400 -0.006 0.000 2.362 28 D HA 0.052 4.704 4.640 0.019 0.000 0.232 28 D C -0.255 176.047 176.300 0.002 0.000 1.329 28 D CA -0.047 53.952 54.000 -0.002 0.000 0.944 28 D CB 0.605 41.406 40.800 0.001 0.000 1.471 28 D HN -0.110 nan 8.370 nan 0.000 0.533 29 K N 1.523 121.924 120.400 0.001 0.000 2.152 29 K HA -0.157 4.175 4.320 0.019 0.000 0.206 29 K C 1.632 178.241 176.600 0.015 0.000 1.048 29 K CA 1.536 57.826 56.287 0.005 0.000 0.933 29 K CB 0.235 32.736 32.500 0.002 0.000 0.721 29 K HN 0.368 nan 8.250 nan 0.000 0.447 30 A N 0.566 123.393 122.820 0.011 0.000 1.845 30 A HA -0.144 4.188 4.320 0.019 0.000 0.215 30 A C 2.208 179.820 177.584 0.046 0.000 1.195 30 A CA 2.058 54.104 52.037 0.014 0.000 0.616 30 A CB -0.821 18.174 19.000 -0.009 0.000 0.832 30 A HN 0.334 nan 8.150 nan 0.000 0.443 31 S N -0.020 115.708 115.700 0.046 0.000 2.370 31 S HA -0.117 4.365 4.470 0.019 0.000 0.226 31 S C 2.316 176.979 174.600 0.105 0.000 1.033 31 S CA 1.370 59.626 58.200 0.092 0.000 1.011 31 S CB -0.618 62.617 63.200 0.058 0.000 0.852 31 S HN 0.825 nan 8.310 nan 0.000 0.457 32 A N 1.701 124.550 122.820 0.049 0.000 1.873 32 A HA -0.179 4.153 4.320 0.019 0.000 0.218 32 A C 2.180 179.787 177.584 0.038 0.000 1.193 32 A CA 1.951 54.000 52.037 0.020 0.000 0.629 32 A CB -0.748 18.250 19.000 -0.003 0.000 0.826 32 A HN 0.501 nan 8.150 nan 0.000 0.447 33 M N -2.278 117.359 119.600 0.062 0.000 2.149 33 M HA -0.092 4.399 4.480 0.019 0.000 0.261 33 M C 2.151 178.520 176.300 0.115 0.000 1.064 33 M CA 1.908 57.250 55.300 0.071 0.000 1.102 33 M CB -0.403 32.237 32.600 0.067 0.000 1.369 33 M HN 0.591 nan 8.290 nan 0.000 0.408 34 F N 0.800 120.739 119.950 -0.018 0.000 2.074 34 F HA -0.143 4.395 4.527 0.018 0.000 0.293 34 F C 2.570 178.356 175.800 -0.024 0.000 1.116 34 F CA 1.249 59.236 58.000 -0.022 0.000 1.212 34 F CB -0.058 38.928 39.000 -0.023 0.000 0.998 34 F HN -0.097 nan 8.300 nan 0.000 0.471 35 R N 0.695 121.146 120.500 -0.081 0.000 2.105 35 R HA -0.134 4.217 4.340 0.019 0.000 0.239 35 R C 2.025 178.244 176.300 -0.135 0.000 1.135 35 R CA 1.499 57.495 56.100 -0.172 0.000 0.967 35 R CB -1.039 29.229 30.300 -0.052 0.000 0.861 35 R HN 0.415 nan 8.270 nan 0.000 0.442 36 L N -0.997 120.187 121.223 -0.065 0.000 2.477 36 L HA 0.219 4.570 4.340 0.019 0.000 0.220 36 L C 0.909 177.785 176.870 0.009 0.000 1.106 36 L CA 0.419 55.264 54.840 0.009 0.000 0.851 36 L CB -0.011 42.050 42.059 0.004 0.000 0.994 36 L HN 0.305 nan 8.230 nan 0.000 0.462 37 G N 2.235 111.009 108.800 -0.044 0.000 2.324 37 G HA2 -0.251 3.721 3.960 0.019 0.000 0.292 37 G HA3 -0.251 3.721 3.960 0.019 0.000 0.292 37 G C -0.095 174.807 174.900 0.004 0.000 1.079 37 G CA 0.548 45.625 45.100 -0.039 0.000 1.026 37 G HN 0.455 nan 8.290 nan 0.000 0.506 38 I N -2.707 117.876 120.570 0.021 0.000 2.934 38 I HA 0.806 4.988 4.170 0.019 0.000 0.306 38 I C -0.113 176.021 176.117 0.030 0.000 1.110 38 I CA -1.612 59.702 61.300 0.025 0.000 1.019 38 I CB 2.089 40.104 38.000 0.026 0.000 1.227 38 I HN 0.165 nan 8.210 nan 0.000 0.434 39 N N 1.451 120.165 118.700 0.024 0.000 2.447 39 N HA 0.178 4.929 4.740 0.019 0.000 0.271 39 N C 0.474 175.995 175.510 0.019 0.000 1.226 39 N CA -0.486 52.578 53.050 0.023 0.000 0.980 39 N CB 0.748 39.246 38.487 0.018 0.000 1.206 39 N HN 0.869 nan 8.380 nan 0.000 0.558 40 E N -0.311 119.899 120.200 0.016 0.000 2.130 40 E HA -0.290 4.072 4.350 0.019 0.000 0.196 40 E C 0.884 177.489 176.600 0.010 0.000 0.998 40 E CA 1.512 57.920 56.400 0.012 0.000 0.806 40 E CB -0.023 29.683 29.700 0.009 0.000 0.738 40 E HN 0.723 nan 8.360 nan 0.000 0.459 41 E N -0.087 120.118 120.200 0.009 0.000 2.077 41 E HA -0.233 4.128 4.350 0.019 0.000 0.193 41 E C 2.015 178.620 176.600 0.009 0.000 0.989 41 E CA 1.363 57.768 56.400 0.008 0.000 0.800 41 E CB -0.188 29.517 29.700 0.008 0.000 0.746 41 E HN 0.273 nan 8.360 nan 0.000 0.452 42 M N 1.107 120.714 119.600 0.011 0.000 2.156 42 M HA 0.007 4.498 4.480 0.019 0.000 0.264 42 M C 2.124 178.431 176.300 0.011 0.000 1.067 42 M CA 1.573 56.880 55.300 0.012 0.000 1.131 42 M CB -0.225 32.384 32.600 0.014 0.000 1.368 42 M HN 0.071 nan 8.290 nan 0.000 0.416 43 A N -1.242 121.584 122.820 0.011 0.000 1.933 43 A HA -0.126 4.205 4.320 0.019 0.000 0.218 43 A C 2.165 179.752 177.584 0.004 0.000 1.175 43 A CA 2.184 54.225 52.037 0.007 0.000 0.628 43 A CB -1.328 17.676 19.000 0.007 0.000 0.814 43 A HN 0.561 nan 8.150 nan 0.000 0.444 44 T N -0.390 114.167 114.554 0.005 0.000 2.821 44 T HA -0.092 4.269 4.350 0.019 0.000 0.267 44 T C 1.978 176.680 174.700 0.004 0.000 1.046 44 T CA 1.877 63.979 62.100 0.003 0.000 1.139 44 T CB -0.412 68.458 68.868 0.004 0.000 0.871 44 T HN 0.540 nan 8.240 nan 0.000 0.454 45 T N 2.281 116.839 114.554 0.006 0.000 2.857 45 T HA 0.130 4.491 4.350 0.019 0.000 0.266 45 T C 1.968 176.672 174.700 0.007 0.000 1.048 45 T CA 0.694 62.798 62.100 0.007 0.000 1.139 45 T CB -0.313 68.559 68.868 0.008 0.000 0.874 45 T HN 0.239 nan 8.240 nan 0.000 0.455 46 L N 0.758 121.986 121.223 0.007 0.000 2.093 46 L HA -0.005 4.346 4.340 0.019 0.000 0.208 46 L C 3.046 179.917 176.870 0.001 0.000 1.085 46 L CA 1.032 55.877 54.840 0.007 0.000 0.755 46 L CB -0.661 41.403 42.059 0.009 0.000 0.904 46 L HN 0.236 nan 8.230 nan 0.000 0.435 47 A N 0.124 122.943 122.820 -0.001 0.000 1.972 47 A HA -0.131 4.200 4.320 0.019 0.000 0.219 47 A C 2.320 179.903 177.584 -0.002 0.000 1.169 47 A CA 1.666 53.700 52.037 -0.004 0.000 0.635 47 A CB -0.501 18.496 19.000 -0.004 0.000 0.810 47 A HN 0.403 nan 8.150 nan 0.000 0.446 48 A N -0.828 121.993 122.820 0.001 0.000 2.238 48 A HA 0.424 4.755 4.320 0.019 0.000 0.208 48 A C 0.793 178.379 177.584 0.004 0.000 1.177 48 A CA -0.284 51.754 52.037 0.002 0.000 0.804 48 A CB -0.378 18.625 19.000 0.003 0.000 0.823 48 A HN 0.425 nan 8.150 nan 0.000 0.482 49 L N 2.018 123.244 121.223 0.005 0.000 2.455 49 L HA 0.131 4.483 4.340 0.019 0.000 0.272 49 L C 1.103 177.978 176.870 0.008 0.000 1.174 49 L CA -0.163 54.682 54.840 0.008 0.000 0.869 49 L CB 0.590 42.655 42.059 0.010 0.000 1.130 49 L HN 0.432 nan 8.230 nan 0.000 0.474 50 T N -0.144 114.416 114.554 0.011 0.000 2.902 50 T HA 0.342 4.703 4.350 0.019 0.000 0.280 50 T C 1.318 176.027 174.700 0.016 0.000 0.992 50 T CA -0.866 61.240 62.100 0.011 0.000 1.015 50 T CB 1.254 70.129 68.868 0.012 0.000 1.044 50 T HN 0.444 nan 8.240 nan 0.000 0.520 51 L N 0.998 122.231 121.223 0.017 0.000 2.012 51 L HA 0.004 4.356 4.340 0.019 0.000 0.210 51 L C -0.477 176.415 176.870 0.036 0.000 1.073 51 L CA 1.451 56.305 54.840 0.024 0.000 0.748 51 L CB -1.533 40.540 42.059 0.023 0.000 0.891 51 L HN 0.552 nan 8.230 nan 0.000 0.431 52 P HA -0.178 nan 4.420 nan 0.000 0.217 52 P C 1.452 178.776 177.300 0.040 0.000 1.150 52 P CA 1.241 64.364 63.100 0.037 0.000 0.832 52 P CB 0.030 31.745 31.700 0.026 0.000 0.787 53 Q N -1.406 118.413 119.800 0.031 0.000 2.079 53 Q HA -0.068 4.284 4.340 0.019 0.000 0.200 53 Q C 2.196 178.219 176.000 0.038 0.000 0.974 53 Q CA 1.270 57.091 55.803 0.030 0.000 0.840 53 Q CB -0.479 28.272 28.738 0.022 0.000 0.898 53 Q HN 0.286 nan 8.270 nan 0.000 0.430 54 M N -0.185 119.437 119.600 0.037 0.000 2.159 54 M HA -0.161 4.330 4.480 0.019 0.000 0.263 54 M C 2.166 178.506 176.300 0.067 0.000 1.063 54 M CA 0.989 56.312 55.300 0.038 0.000 1.110 54 M CB -0.067 32.545 32.600 0.021 0.000 1.374 54 M HN 0.073 nan 8.290 nan 0.000 0.411 55 V N 0.368 120.342 119.914 0.099 0.000 2.407 55 V HA -0.260 3.872 4.120 0.019 0.000 0.248 55 V C 2.354 178.543 176.094 0.158 0.000 1.055 55 V CA 1.492 63.908 62.300 0.194 0.000 1.049 55 V CB -0.588 31.341 31.823 0.177 0.000 0.662 55 V HN 0.358 nan 8.190 nan 0.000 0.455 56 K N 0.012 120.465 120.400 0.088 0.000 2.057 56 K HA -0.071 4.261 4.320 0.019 0.000 0.207 56 K C 1.989 178.628 176.600 0.066 0.000 1.049 56 K CA 1.418 57.742 56.287 0.062 0.000 0.931 56 K CB -0.741 31.782 32.500 0.039 0.000 0.714 56 K HN 0.391 nan 8.250 nan 0.000 0.440 57 L N 0.053 121.313 121.223 0.063 0.000 2.156 57 L HA -0.064 4.288 4.340 0.019 0.000 0.208 57 L C 2.332 179.243 176.870 0.067 0.000 1.095 57 L CA 0.974 55.844 54.840 0.051 0.000 0.770 57 L CB -0.381 41.700 42.059 0.037 0.000 0.914 57 L HN 0.072 nan 8.230 nan 0.000 0.439 58 A N -0.173 122.711 122.820 0.107 0.000 1.975 58 A HA -0.125 4.207 4.320 0.019 0.000 0.215 58 A C 1.586 179.352 177.584 0.303 0.000 1.170 58 A CA 0.525 52.644 52.037 0.136 0.000 0.656 58 A CB -0.222 18.781 19.000 0.005 0.000 0.821 58 A HN 0.306 nan 8.150 nan 0.000 0.449 59 E N 1.117 121.501 120.200 0.306 0.000 2.467 59 E HA 0.236 4.598 4.350 0.019 0.000 0.321 59 E C -0.033 176.617 176.600 0.083 0.000 1.388 59 E CA 0.291 56.793 56.400 0.170 0.000 1.508 59 E CB -0.968 28.742 29.700 0.016 0.000 1.250 59 E HN 0.259 nan 8.360 nan 0.000 0.500 60 T N 0.553 115.164 114.554 0.096 0.000 2.883 60 T HA 0.325 4.686 4.350 0.019 0.000 0.296 60 T C 0.268 175.005 174.700 0.062 0.000 1.117 60 T CA -0.772 61.363 62.100 0.059 0.000 1.006 60 T CB 1.107 70.002 68.868 0.046 0.000 1.191 60 T HN 0.362 nan 8.240 nan 0.000 0.508 61 N N 0.795 119.526 118.700 0.051 0.000 2.449 61 N HA 0.121 4.873 4.740 0.019 0.000 0.191 61 N C 0.106 175.651 175.510 0.058 0.000 1.161 61 N CA 0.097 53.183 53.050 0.061 0.000 0.863 61 N CB 0.343 38.869 38.487 0.064 0.000 0.980 61 N HN 0.405 nan 8.380 nan 0.000 0.458 62 Q N 0.778 120.605 119.800 0.045 0.000 2.342 62 Q HA 0.326 4.677 4.340 0.019 0.000 0.267 62 Q C -0.821 175.187 176.000 0.014 0.000 1.038 62 Q CA -0.826 54.999 55.803 0.036 0.000 0.832 62 Q CB 2.061 30.819 28.738 0.034 0.000 1.323 62 Q HN 0.071 nan 8.270 nan 0.000 0.448 63 L N 2.827 124.052 121.223 0.003 0.000 2.456 63 L HA 0.013 4.365 4.340 0.019 0.000 0.272 63 L C 1.404 178.215 176.870 -0.099 0.000 1.189 63 L CA 0.505 55.322 54.840 -0.038 0.000 0.846 63 L CB 0.864 42.905 42.059 -0.029 0.000 1.111 63 L HN 0.702 nan 8.230 nan 0.000 0.475 64 V N 0.132 119.959 119.914 -0.145 0.000 3.510 64 V HA 0.002 4.134 4.120 0.019 0.000 0.270 64 V C 0.693 176.584 176.094 -0.337 0.000 1.201 64 V CA -0.112 62.074 62.300 -0.189 0.000 1.166 64 V CB -0.748 31.007 31.823 -0.114 0.000 0.825 64 V HN 0.828 nan 8.190 nan 0.000 0.484 65 C N -0.354 118.701 119.300 -0.407 0.000 2.634 65 C HA 0.791 5.262 4.460 0.019 0.000 0.313 65 C C -0.435 174.469 174.990 -0.143 0.000 1.198 65 C CA -0.695 58.054 59.018 -0.448 0.000 1.605 65 C CB 1.225 28.427 27.740 -0.897 0.000 2.196 65 C HN 0.464 nan 8.230 nan 0.000 0.486 66 H N 0.991 120.003 119.070 -0.097 0.000 2.463 66 H HA 0.496 5.063 4.556 0.019 0.000 0.332 66 H C -0.408 174.967 175.328 0.080 0.000 1.127 66 H CA -0.980 55.070 56.048 0.003 0.000 1.238 66 H CB 1.173 30.936 29.762 0.003 0.000 1.478 66 H HN 0.749 nan 8.280 nan 0.000 0.499 67 F N 3.325 123.325 119.950 0.084 0.000 2.602 67 F HA -0.039 4.498 4.527 0.018 0.000 0.385 67 F C 1.816 177.634 175.800 0.030 0.000 1.063 67 F CA -0.051 57.993 58.000 0.073 0.000 1.233 67 F CB 0.472 39.528 39.000 0.093 0.000 1.067 67 F HN 0.608 nan 8.300 nan 0.000 0.564 68 R N 3.722 124.001 120.500 -0.368 0.000 2.323 68 R HA 0.043 4.394 4.340 0.019 0.000 0.198 68 R C -0.591 175.306 176.300 -0.672 0.000 0.988 68 R CA 0.448 56.252 56.100 -0.492 0.000 1.041 68 R CB -0.471 29.488 30.300 -0.568 0.000 0.926 68 R HN 0.336 nan 8.270 nan 0.000 0.476 69 F N 1.615 121.200 119.950 -0.609 0.000 2.391 69 F HA 0.243 4.781 4.527 0.018 0.000 0.359 69 F C 0.552 176.288 175.800 -0.108 0.000 1.122 69 F CA -0.951 56.820 58.000 -0.381 0.000 1.120 69 F CB 1.578 40.275 39.000 -0.505 0.000 1.142 69 F HN -0.146 nan 8.300 nan 0.000 0.483 70 D N 0.443 120.893 120.400 0.083 0.000 2.194 70 D HA -0.074 4.578 4.640 0.019 0.000 0.204 70 D C 0.874 177.242 176.300 0.113 0.000 0.964 70 D CA 0.922 54.972 54.000 0.083 0.000 0.846 70 D CB 0.239 41.056 40.800 0.028 0.000 0.962 70 D HN 0.308 nan 8.370 nan 0.000 0.490 71 S N -0.691 115.069 115.700 0.101 0.000 2.437 71 S HA 0.176 4.657 4.470 0.019 0.000 0.305 71 S C 0.931 175.556 174.600 0.043 0.000 1.109 71 S CA -0.687 57.523 58.200 0.017 0.000 1.099 71 S CB 0.599 63.768 63.200 -0.051 0.000 1.004 71 S HN 0.259 nan 8.310 nan 0.000 0.475 72 H N 2.901 122.016 119.070 0.076 0.000 2.457 72 H HA 0.053 4.620 4.556 0.019 0.000 0.294 72 H C 1.858 177.200 175.328 0.023 0.000 1.064 72 H CA 1.357 57.440 56.048 0.058 0.000 1.330 72 H CB -0.134 29.652 29.762 0.039 0.000 1.395 72 H HN 0.653 nan 8.280 nan 0.000 0.541 73 Q N 0.671 120.318 119.800 -0.254 0.000 2.181 73 Q HA -0.162 4.189 4.340 0.019 0.000 0.205 73 Q C 1.579 177.544 176.000 -0.058 0.000 0.980 73 Q CA 2.044 57.770 55.803 -0.128 0.000 0.862 73 Q CB -0.020 28.611 28.738 -0.178 0.000 0.905 73 Q HN 0.634 nan 8.270 nan 0.000 0.429 74 T N 1.156 115.678 114.554 -0.053 0.000 2.746 74 T HA -0.133 4.229 4.350 0.019 0.000 0.267 74 T C 1.755 176.381 174.700 -0.124 0.000 1.039 74 T CA 1.073 63.141 62.100 -0.054 0.000 1.142 74 T CB -0.052 68.817 68.868 0.002 0.000 0.866 74 T HN 0.218 nan 8.240 nan 0.000 0.444 75 I N 1.835 122.334 120.570 -0.118 0.000 2.179 75 I HA -0.120 4.062 4.170 0.019 0.000 0.242 75 I C 2.666 178.744 176.117 -0.066 0.000 1.088 75 I CA 1.411 62.632 61.300 -0.132 0.000 1.357 75 I CB -1.999 35.987 38.000 -0.023 0.000 1.051 75 I HN 0.245 nan 8.210 nan 0.000 0.409 76 T N 0.730 115.275 114.554 -0.016 0.000 2.665 76 T HA -0.262 4.099 4.350 0.019 0.000 0.268 76 T C 1.916 176.602 174.700 -0.022 0.000 1.035 76 T CA 1.690 63.787 62.100 -0.004 0.000 1.151 76 T CB -0.264 68.618 68.868 0.023 0.000 0.862 76 T HN 0.280 nan 8.240 nan 0.000 0.438 77 Q N -0.107 119.675 119.800 -0.030 0.000 2.230 77 Q HA 0.100 4.451 4.340 0.019 0.000 0.202 77 Q C 2.052 178.030 176.000 -0.036 0.000 0.963 77 Q CA 0.759 56.546 55.803 -0.028 0.000 0.866 77 Q CB -0.205 28.519 28.738 -0.023 0.000 0.931 77 Q HN 0.295 nan 8.270 nan 0.000 0.452 78 L N -0.400 120.785 121.223 -0.063 0.000 2.127 78 L HA 0.006 4.358 4.340 0.019 0.000 0.203 78 L C 0.881 177.719 176.870 -0.054 0.000 1.080 78 L CA 1.115 55.913 54.840 -0.070 0.000 0.768 78 L CB -0.809 41.166 42.059 -0.140 0.000 0.924 78 L HN 0.150 nan 8.230 nan 0.000 0.444 79 T N -0.654 113.867 114.554 -0.056 0.000 2.738 79 T HA 0.478 4.840 4.350 0.019 0.000 0.293 79 T C 0.081 174.766 174.700 -0.025 0.000 0.913 79 T CA -0.548 61.529 62.100 -0.038 0.000 1.103 79 T CB 1.189 70.035 68.868 -0.036 0.000 0.880 79 T HN 0.065 nan 8.240 nan 0.000 0.526 80 Q N 1.186 120.975 119.800 -0.020 0.000 2.885 80 Q HA 0.416 4.767 4.340 0.019 0.000 0.353 80 Q C -1.178 174.814 176.000 -0.014 0.000 0.784 80 Q CA -0.634 55.160 55.803 -0.015 0.000 0.840 80 Q CB 0.720 29.450 28.738 -0.014 0.000 1.306 80 Q HN 0.861 nan 8.270 nan 0.000 0.510 81 D N 0.088 120.480 120.400 -0.013 0.000 4.669 81 D HA -0.092 4.559 4.640 0.019 0.000 0.240 81 D C -1.092 175.201 176.300 -0.012 0.000 1.111 81 D CA 0.499 54.491 54.000 -0.014 0.000 1.179 81 D CB -0.101 40.689 40.800 -0.017 0.000 0.750 81 D HN 0.469 nan 8.370 nan 0.000 0.360 82 S N 2.708 118.402 115.700 -0.010 0.000 2.569 82 S HA 0.038 4.519 4.470 0.019 0.000 0.274 82 S C 1.858 176.454 174.600 -0.006 0.000 1.353 82 S CA -0.094 58.102 58.200 -0.007 0.000 1.023 82 S CB 1.076 64.273 63.200 -0.005 0.000 0.876 82 S HN 0.564 nan 8.310 nan 0.000 0.540 83 R N 1.917 122.415 120.500 -0.002 0.000 2.191 83 R HA -0.212 4.139 4.340 0.019 0.000 0.248 83 R C 1.601 177.905 176.300 0.007 0.000 1.127 83 R CA 2.453 58.554 56.100 0.002 0.000 0.943 83 R CB -2.034 28.268 30.300 0.004 0.000 0.891 83 R HN 0.505 nan 8.270 nan 0.000 0.439 84 V N 3.411 123.330 119.914 0.009 0.000 2.244 84 V HA -0.225 3.906 4.120 0.019 0.000 0.244 84 V C 2.411 178.509 176.094 0.007 0.000 1.042 84 V CA 2.320 64.630 62.300 0.017 0.000 1.006 84 V CB -0.873 30.959 31.823 0.016 0.000 0.641 84 V HN 0.506 nan 8.190 nan 0.000 0.446 85 D N -0.430 119.966 120.400 -0.005 0.000 2.309 85 D HA -0.226 4.425 4.640 0.019 0.000 0.212 85 D C 1.662 177.937 176.300 -0.041 0.000 0.968 85 D CA 1.293 55.280 54.000 -0.022 0.000 0.882 85 D CB -0.286 40.504 40.800 -0.017 0.000 0.918 85 D HN 0.495 nan 8.370 nan 0.000 0.503 86 D N -0.023 120.359 120.400 -0.029 0.000 2.338 86 D HA -0.045 4.606 4.640 0.019 0.000 0.208 86 D C 2.105 178.380 176.300 -0.041 0.000 0.997 86 D CA -0.178 53.800 54.000 -0.036 0.000 0.880 86 D CB 0.390 41.178 40.800 -0.020 0.000 0.980 86 D HN 0.139 nan 8.370 nan 0.000 0.509 87 L N 1.412 122.626 121.223 -0.015 0.000 2.023 87 L HA -0.120 4.231 4.340 0.019 0.000 0.205 87 L C 2.505 179.363 176.870 -0.020 0.000 1.073 87 L CA 1.744 56.603 54.840 0.031 0.000 0.745 87 L CB -0.911 41.192 42.059 0.074 0.000 0.900 87 L HN -0.027 nan 8.230 nan 0.000 0.435 88 Q N -0.272 119.470 119.800 -0.096 0.000 2.030 88 Q HA -0.329 4.022 4.340 0.019 0.000 0.204 88 Q C 2.122 177.685 176.000 -0.728 0.000 0.986 88 Q CA 2.378 57.908 55.803 -0.455 0.000 0.843 88 Q CB -0.632 28.044 28.738 -0.103 0.000 0.904 88 Q HN 0.777 nan 8.270 nan 0.000 0.420 89 Q N 0.743 120.361 119.800 -0.304 0.000 1.954 89 Q HA -0.248 4.104 4.340 0.019 0.000 0.215 89 Q C 2.383 178.258 176.000 -0.209 0.000 1.026 89 Q CA 3.156 58.836 55.803 -0.205 0.000 0.881 89 Q CB -0.643 28.032 28.738 -0.104 0.000 0.977 89 Q HN 0.720 nan 8.270 nan 0.000 0.416 90 I N -1.021 119.463 120.570 -0.144 0.000 2.226 90 I HA -0.243 3.939 4.170 0.019 0.000 0.245 90 I C 2.345 178.442 176.117 -0.033 0.000 1.100 90 I CA 2.041 63.301 61.300 -0.066 0.000 1.374 90 I CB -1.144 36.847 38.000 -0.016 0.000 1.057 90 I HN 0.403 nan 8.210 nan 0.000 0.413 91 H N 0.826 119.899 119.070 0.005 0.000 2.545 91 H HA 0.017 4.575 4.556 0.003 0.000 0.282 91 H C 1.571 176.902 175.328 0.005 0.000 1.020 91 H CA 1.372 57.423 56.048 0.005 0.000 1.243 91 H CB -1.654 28.111 29.762 0.004 0.000 1.377 91 H HN 0.294 nan 8.280 nan 0.000 0.581 92 T N -0.264 114.258 114.554 -0.053 0.000 3.163 92 T HA 0.036 4.397 4.350 0.019 0.000 0.260 92 T C 1.572 176.299 174.700 0.045 0.000 1.156 92 T CA 0.766 62.884 62.100 0.030 0.000 1.072 92 T CB -0.513 68.303 68.868 -0.087 0.000 0.937 92 T HN 0.679 nan 8.240 nan 0.000 0.528 93 G N 2.001 110.826 108.800 0.042 0.000 2.909 93 G HA2 0.157 4.128 3.960 0.019 0.000 0.269 93 G HA3 0.157 4.128 3.960 0.019 0.000 0.269 93 G C 1.171 176.096 174.900 0.042 0.000 0.726 93 G CA -0.454 44.665 45.100 0.033 0.000 2.082 93 G HN 0.254 nan 8.290 nan 0.000 0.588 94 I N 1.167 121.762 120.570 0.042 0.000 2.191 94 I HA -0.337 3.844 4.170 0.019 0.000 0.248 94 I C 2.753 178.886 176.117 0.026 0.000 1.061 94 I CA 1.681 63.002 61.300 0.036 0.000 1.329 94 I CB -0.413 37.605 38.000 0.029 0.000 1.024 94 I HN 0.468 nan 8.210 nan 0.000 0.423 95 M N -0.355 119.258 119.600 0.022 0.000 2.331 95 M HA -0.240 4.252 4.480 0.019 0.000 0.260 95 M C 1.814 178.124 176.300 0.018 0.000 1.072 95 M CA 1.383 56.694 55.300 0.017 0.000 1.065 95 M CB -0.428 32.181 32.600 0.015 0.000 1.392 95 M HN 0.212 nan 8.290 nan 0.000 0.427 96 L N -1.195 120.041 121.223 0.022 0.000 2.622 96 L HA -0.056 4.296 4.340 0.019 0.000 0.233 96 L C 1.069 177.950 176.870 0.017 0.000 1.156 96 L CA 0.331 55.184 54.840 0.021 0.000 0.866 96 L CB -0.507 41.568 42.059 0.027 0.000 0.980 96 L HN 0.209 nan 8.230 nan 0.000 0.448 97 S N -2.783 112.927 115.700 0.016 0.000 2.817 97 S HA 0.091 4.572 4.470 0.019 0.000 0.262 97 S C 0.781 175.388 174.600 0.010 0.000 1.051 97 S CA -0.377 57.831 58.200 0.012 0.000 1.185 97 S CB 0.647 63.855 63.200 0.012 0.000 1.152 97 S HN 0.209 nan 8.310 nan 0.000 0.653 98 T N 0.000 114.561 114.554 0.011 0.000 3.816 98 T HA 0.000 4.361 4.350 0.019 0.000 0.228 98 T CA 0.000 62.106 62.100 0.009 0.000 1.349 98 T CB 0.000 68.874 68.868 0.010 0.000 0.612 98 T HN 0.000 nan 8.240 nan 0.000 0.658