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 1i8v_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDF YTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.328 176.300 0.047 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.822 40.800 0.036 0.000 0.688 2 V N 1.547 121.490 119.914 0.049 0.000 2.530 2 V HA 0.259 4.384 4.120 0.007 0.000 0.282 2 V C 1.638 177.806 176.094 0.124 0.000 1.048 2 V CA 0.230 62.594 62.300 0.106 0.000 0.997 2 V CB 1.427 33.336 31.823 0.143 0.000 0.987 2 V HN 0.777 nan 8.190 nan 0.000 0.477 3 S N 3.162 118.945 115.700 0.138 0.000 2.607 3 S HA 0.343 4.818 4.470 0.007 0.000 0.224 3 S C 0.740 175.398 174.600 0.097 0.000 0.969 3 S CA 0.463 58.726 58.200 0.105 0.000 0.927 3 S CB -0.187 63.069 63.200 0.093 0.000 0.772 3 S HN 1.653 nan 8.310 nan 0.000 0.533 4 G N -0.720 108.150 108.800 0.116 0.000 2.340 4 G HA2 0.284 4.249 3.960 0.007 0.000 0.282 4 G HA3 0.284 4.249 3.960 0.007 0.000 0.282 4 G C -1.158 173.812 174.900 0.117 0.000 1.312 4 G CA -0.439 44.719 45.100 0.097 0.000 0.942 4 G HN 0.289 nan 8.290 nan 0.000 0.495 5 T N -0.449 114.155 114.554 0.085 0.000 2.888 5 T HA 0.691 5.045 4.350 0.007 0.000 0.284 5 T C -0.730 174.002 174.700 0.052 0.000 1.017 5 T CA -0.304 61.840 62.100 0.073 0.000 1.022 5 T CB 1.897 70.795 68.868 0.049 0.000 1.013 5 T HN 1.388 nan 8.240 nan 0.000 0.465 6 V N 2.007 121.946 119.914 0.041 0.000 2.656 6 V HA 0.429 4.553 4.120 0.007 0.000 0.307 6 V C -0.337 175.747 176.094 -0.018 0.000 1.051 6 V CA -0.772 61.532 62.300 0.008 0.000 0.893 6 V CB 1.230 33.052 31.823 -0.002 0.000 0.999 6 V HN 1.144 nan 8.190 nan 0.000 0.426 7 c N 5.865 124.448 118.600 -0.028 0.000 2.644 7 c HA 0.153 4.727 4.570 0.007 0.000 0.417 7 c C 1.747 175.800 174.090 -0.061 0.000 1.304 7 c CA -0.124 56.184 56.329 -0.036 0.000 2.035 7 c CB 0.512 43.004 42.510 -0.030 0.000 2.673 7 c HN 0.989 nan 8.230 nan 0.000 0.602 8 L N 4.054 125.243 121.223 -0.056 0.000 2.079 8 L HA -0.121 4.224 4.340 0.007 0.000 0.210 8 L C 2.591 179.417 176.870 -0.074 0.000 1.081 8 L CA 2.599 57.397 54.840 -0.071 0.000 0.752 8 L CB -0.676 41.354 42.059 -0.050 0.000 0.896 8 L HN 0.871 nan 8.230 nan 0.000 0.433 9 S N -1.065 114.602 115.700 -0.054 0.000 2.474 9 S HA -0.021 4.454 4.470 0.007 0.000 0.235 9 S C 1.900 176.466 174.600 -0.057 0.000 0.997 9 S CA 0.621 58.792 58.200 -0.048 0.000 0.949 9 S CB -0.678 62.502 63.200 -0.034 0.000 0.766 9 S HN 0.480 nan 8.310 nan 0.000 0.517 10 A N 0.682 123.461 122.820 -0.069 0.000 2.178 10 A HA 0.486 4.810 4.320 0.007 0.000 0.211 10 A C 0.948 178.464 177.584 -0.114 0.000 1.157 10 A CA -0.143 51.850 52.037 -0.073 0.000 0.780 10 A CB -0.262 18.701 19.000 -0.062 0.000 0.828 10 A HN 0.530 nan 8.150 nan 0.000 0.476 11 L N 0.127 121.252 121.223 -0.164 0.000 2.454 11 L HA 0.300 4.644 4.340 0.007 0.000 0.256 11 L C -2.124 174.653 176.870 -0.155 0.000 1.136 11 L CA -2.214 52.470 54.840 -0.260 0.000 0.804 11 L CB 0.171 41.990 42.059 -0.400 0.000 1.181 11 L HN 0.015 nan 8.230 nan 0.000 0.469 12 P HA 0.023 nan 4.420 nan 0.000 0.268 12 P C -2.088 175.191 177.300 -0.037 0.000 1.208 12 P CA -0.864 62.208 63.100 -0.048 0.000 0.777 12 P CB -0.073 31.629 31.700 0.004 0.000 0.875 13 P HA -0.146 nan 4.420 nan 0.000 0.220 13 P C 0.837 178.143 177.300 0.009 0.000 1.148 13 P CA 1.370 64.465 63.100 -0.008 0.000 0.803 13 P CB 0.094 31.793 31.700 -0.002 0.000 0.782 14 E N 0.089 120.306 120.200 0.029 0.000 2.268 14 E HA -0.068 4.286 4.350 0.007 0.000 0.195 14 E C 2.133 178.775 176.600 0.069 0.000 0.995 14 E CA 1.144 57.577 56.400 0.055 0.000 0.836 14 E CB -0.997 28.748 29.700 0.074 0.000 0.763 14 E HN 0.225 nan 8.360 nan 0.000 0.491 15 A N 0.161 123.013 122.820 0.054 0.000 1.930 15 A HA -0.161 4.163 4.320 0.007 0.000 0.217 15 A C 2.272 179.879 177.584 0.038 0.000 1.175 15 A CA 1.762 53.839 52.037 0.066 0.000 0.627 15 A CB -0.748 18.247 19.000 -0.008 0.000 0.815 15 A HN 0.235 nan 8.150 nan 0.000 0.443 16 T N 0.368 114.927 114.554 0.009 0.000 2.777 16 T HA -0.115 4.239 4.350 0.007 0.000 0.266 16 T C 1.470 176.177 174.700 0.013 0.000 1.040 16 T CA 1.494 63.594 62.100 0.001 0.000 1.141 16 T CB -0.395 68.466 68.868 -0.010 0.000 0.868 16 T HN 0.474 nan 8.240 nan 0.000 0.444 17 D N 1.056 121.471 120.400 0.025 0.000 2.123 17 D HA -0.076 4.568 4.640 0.007 0.000 0.196 17 D C 2.319 178.649 176.300 0.050 0.000 0.992 17 D CA 1.293 55.312 54.000 0.031 0.000 0.833 17 D CB -0.667 40.159 40.800 0.043 0.000 0.954 17 D HN 0.328 nan 8.370 nan 0.000 0.455 18 T N 1.223 115.825 114.554 0.080 0.000 2.746 18 T HA -0.061 4.293 4.350 0.007 0.000 0.267 18 T C 2.254 176.984 174.700 0.050 0.000 1.039 18 T CA 0.481 62.648 62.100 0.111 0.000 1.142 18 T CB -0.316 68.640 68.868 0.146 0.000 0.866 18 T HN 0.112 nan 8.240 nan 0.000 0.444 19 L N 1.169 122.405 121.223 0.022 0.000 2.079 19 L HA -0.144 4.201 4.340 0.007 0.000 0.210 19 L C 2.560 179.412 176.870 -0.031 0.000 1.081 19 L CA 0.994 55.824 54.840 -0.018 0.000 0.752 19 L CB -0.582 41.469 42.059 -0.013 0.000 0.896 19 L HN 0.223 nan 8.230 nan 0.000 0.433 20 N N 0.004 118.693 118.700 -0.019 0.000 2.166 20 N HA -0.131 4.614 4.740 0.007 0.000 0.186 20 N C 1.917 177.394 175.510 -0.054 0.000 1.019 20 N CA 1.172 54.201 53.050 -0.035 0.000 0.856 20 N CB -0.258 38.212 38.487 -0.028 0.000 0.993 20 N HN 0.306 nan 8.380 nan 0.000 0.426 21 L N 0.486 121.683 121.223 -0.042 0.000 2.093 21 L HA -0.044 4.301 4.340 0.007 0.000 0.208 21 L C 2.113 178.932 176.870 -0.084 0.000 1.085 21 L CA 0.705 55.479 54.840 -0.110 0.000 0.755 21 L CB -0.348 41.669 42.059 -0.069 0.000 0.904 21 L HN 0.087 nan 8.230 nan 0.000 0.435 22 I N 0.150 120.716 120.570 -0.006 0.000 2.226 22 I HA -0.297 3.877 4.170 0.007 0.000 0.245 22 I C 2.812 178.890 176.117 -0.064 0.000 1.100 22 I CA 1.224 62.472 61.300 -0.086 0.000 1.374 22 I CB -0.441 37.371 38.000 -0.312 0.000 1.057 22 I HN 0.204 nan 8.210 nan 0.000 0.413 23 A N 0.440 123.218 122.820 -0.070 0.000 1.933 23 A HA -0.210 4.115 4.320 0.007 0.000 0.218 23 A C 2.346 179.894 177.584 -0.060 0.000 1.175 23 A CA 2.135 54.137 52.037 -0.058 0.000 0.628 23 A CB -0.668 18.300 19.000 -0.053 0.000 0.814 23 A HN 0.530 nan 8.150 nan 0.000 0.444 24 S N -0.904 114.743 115.700 -0.087 0.000 2.575 24 S HA 0.094 4.569 4.470 0.007 0.000 0.215 24 S C -0.054 174.474 174.600 -0.120 0.000 0.966 24 S CA 0.476 58.615 58.200 -0.102 0.000 0.911 24 S CB -0.387 62.739 63.200 -0.124 0.000 0.780 24 S HN 0.539 nan 8.310 nan 0.000 0.514 25 D N 1.846 122.192 120.400 -0.089 0.000 2.686 25 D HA -0.129 4.515 4.640 0.007 0.000 0.235 25 D C 0.927 177.044 176.300 -0.306 0.000 1.160 25 D CA 1.194 55.181 54.000 -0.023 0.000 0.645 25 D CB -1.850 38.978 40.800 0.046 0.000 1.039 25 D HN 1.003 nan 8.370 nan 0.000 0.423 26 G N -0.431 107.863 108.800 -0.843 0.000 2.584 26 G HA2 -0.221 3.744 3.960 0.007 0.000 0.229 26 G HA3 -0.221 3.744 3.960 0.007 0.000 0.229 26 G C -2.494 172.117 174.900 -0.481 0.000 1.320 26 G CA -0.474 43.922 45.100 -1.172 0.000 0.891 26 G HN 0.277 nan 8.290 nan 0.000 0.573 27 P HA 0.521 nan 4.420 nan 0.000 0.268 27 P C -0.316 176.767 177.300 -0.362 0.000 1.205 27 P CA 0.071 63.000 63.100 -0.285 0.000 0.771 27 P CB 0.206 31.840 31.700 -0.110 0.000 0.858 28 F N 2.833 122.815 119.950 0.053 0.000 2.399 28 F HA 0.326 4.857 4.527 0.006 0.000 0.328 28 F C -0.547 175.271 175.800 0.031 0.000 1.084 28 F CA -1.495 56.551 58.000 0.076 0.000 1.053 28 F CB 0.463 39.554 39.000 0.151 0.000 1.209 28 F HN 0.346 nan 8.300 nan 0.000 0.502 29 P HA -0.090 nan 4.420 nan 0.000 0.220 29 P C -0.610 176.586 177.300 -0.173 0.000 1.152 29 P CA 1.354 64.415 63.100 -0.065 0.000 0.812 29 P CB 0.209 31.806 31.700 -0.172 0.000 0.792 30 Y N 0.134 120.526 120.300 0.154 0.000 2.409 30 Y HA 0.206 4.760 4.550 0.007 0.000 0.339 30 Y C 2.020 177.975 175.900 0.093 0.000 1.033 30 Y CA -0.462 57.699 58.100 0.101 0.000 1.094 30 Y CB 1.499 40.004 38.460 0.076 0.000 1.210 30 Y HN -0.162 nan 8.280 nan 0.000 0.456 31 S N 0.040 115.882 115.700 0.237 0.000 2.474 31 S HA -0.135 4.339 4.470 0.007 0.000 0.235 31 S C 1.140 175.804 174.600 0.106 0.000 0.997 31 S CA 0.877 59.166 58.200 0.149 0.000 0.949 31 S CB -0.018 63.251 63.200 0.116 0.000 0.766 31 S HN 0.707 nan 8.310 nan 0.000 0.517 32 Q N 1.286 121.150 119.800 0.107 0.000 2.444 32 Q HA 0.184 4.529 4.340 0.007 0.000 0.206 32 Q C -0.560 175.408 176.000 -0.053 0.000 0.948 32 Q CA 0.312 56.129 55.803 0.025 0.000 0.946 32 Q CB -0.291 28.455 28.738 0.013 0.000 1.027 32 Q HN 0.588 nan 8.270 nan 0.000 0.513 33 D N 0.426 120.800 120.400 -0.044 0.000 2.425 33 D HA 0.205 4.850 4.640 0.007 0.000 0.247 33 D C 1.130 177.130 176.300 -0.500 0.000 1.147 33 D CA 1.006 54.841 54.000 -0.274 0.000 0.879 33 D CB 0.854 41.533 40.800 -0.201 0.000 1.179 33 D HN 0.336 nan 8.370 nan 0.000 0.456 34 G N 0.967 109.223 108.800 -0.907 0.000 2.175 34 G HA2 -0.246 3.719 3.960 0.007 0.000 0.244 34 G HA3 -0.246 3.719 3.960 0.007 0.000 0.244 34 G C 0.507 175.248 174.900 -0.265 0.000 0.982 34 G CA 0.242 44.902 45.100 -0.732 0.000 0.641 34 G HN 0.686 nan 8.290 nan 0.000 0.527 35 V N -0.990 118.805 119.914 -0.197 0.000 3.185 35 V HA 0.696 4.821 4.120 0.007 0.000 0.305 35 V C 1.349 177.417 176.094 -0.044 0.000 1.090 35 V CA -0.599 61.669 62.300 -0.052 0.000 1.107 35 V CB 1.441 33.235 31.823 -0.047 0.000 1.061 35 V HN 0.636 nan 8.190 nan 0.000 0.480 36 V N 3.386 123.241 119.914 -0.100 0.000 2.655 36 V HA 0.133 4.258 4.120 0.007 0.000 0.300 36 V C 0.079 176.067 176.094 -0.177 0.000 1.044 36 V CA 0.198 62.299 62.300 -0.333 0.000 1.095 36 V CB 0.445 31.959 31.823 -0.514 0.000 0.952 36 V HN 0.803 nan 8.190 nan 0.000 0.485 37 F N 4.284 124.062 119.950 -0.287 0.000 2.404 37 F HA 0.260 4.791 4.527 0.006 0.000 0.358 37 F C 1.340 177.027 175.800 -0.188 0.000 1.120 37 F CA -0.100 57.769 58.000 -0.219 0.000 1.144 37 F CB 0.952 39.853 39.000 -0.165 0.000 1.133 37 F HN 0.597 nan 8.300 nan 0.000 0.495 38 Q N 2.981 122.323 119.800 -0.764 0.000 2.389 38 Q HA -0.112 4.233 4.340 0.007 0.000 0.204 38 Q C 0.480 176.086 176.000 -0.658 0.000 0.944 38 Q CA 0.491 55.988 55.803 -0.509 0.000 0.908 38 Q CB -0.096 28.477 28.738 -0.275 0.000 1.002 38 Q HN 0.816 nan 8.270 nan 0.000 0.493 39 N N 0.860 118.729 118.700 -1.386 0.000 2.725 39 N HA -0.215 4.529 4.740 0.007 0.000 0.251 39 N C 0.179 175.456 175.510 -0.389 0.000 1.031 39 N CA 0.401 52.942 53.050 -0.848 0.000 0.720 39 N CB -0.517 37.720 38.487 -0.416 0.000 0.930 39 N HN 0.280 nan 8.380 nan 0.000 0.543 40 R N -0.062 120.210 120.500 -0.379 0.000 2.120 40 R HA -0.062 4.282 4.340 0.007 0.000 0.234 40 R C 0.822 177.058 176.300 -0.108 0.000 1.123 40 R CA 1.041 57.028 56.100 -0.189 0.000 0.975 40 R CB -0.017 30.186 30.300 -0.162 0.000 0.866 40 R HN 0.449 nan 8.270 nan 0.000 0.446 41 E N 0.274 120.428 120.200 -0.076 0.000 2.479 41 E HA 0.049 4.403 4.350 0.007 0.000 0.193 41 E C -0.132 176.457 176.600 -0.019 0.000 1.049 41 E CA 0.032 56.421 56.400 -0.019 0.000 0.870 41 E CB 0.413 30.134 29.700 0.034 0.000 0.944 41 E HN 0.093 nan 8.360 nan 0.000 0.492 42 S N -0.388 115.280 115.700 -0.054 0.000 3.587 42 S HA -0.148 4.326 4.470 0.007 0.000 0.337 42 S C 1.265 175.839 174.600 -0.043 0.000 1.119 42 S CA 0.519 58.687 58.200 -0.054 0.000 0.976 42 S CB -1.890 61.289 63.200 -0.036 0.000 0.922 42 S HN 0.134 nan 8.310 nan 0.000 0.503 43 V N -0.217 119.683 119.914 -0.023 0.000 2.379 43 V HA -0.025 4.100 4.120 0.007 0.000 0.245 43 V C 1.372 177.383 176.094 -0.138 0.000 1.044 43 V CA 1.581 63.881 62.300 0.001 0.000 1.036 43 V CB -0.232 31.697 31.823 0.176 0.000 0.664 43 V HN 0.546 nan 8.190 nan 0.000 0.453 44 L N -0.042 120.989 121.223 -0.319 0.000 2.439 44 L HA 0.346 4.690 4.340 0.007 0.000 0.259 44 L C -2.227 174.526 176.870 -0.195 0.000 1.129 44 L CA -1.907 52.650 54.840 -0.472 0.000 0.803 44 L CB 0.163 41.663 42.059 -0.931 0.000 1.161 44 L HN 0.025 nan 8.230 nan 0.000 0.462 45 P HA -0.019 nan 4.420 nan 0.000 0.265 45 P C -0.730 176.585 177.300 0.024 0.000 1.187 45 P CA 0.077 63.172 63.100 -0.009 0.000 0.766 45 P CB 0.273 31.985 31.700 0.021 0.000 0.820 46 T N 4.794 119.336 114.554 -0.021 0.000 2.853 46 T HA 0.146 4.500 4.350 0.007 0.000 0.298 46 T C 0.126 174.767 174.700 -0.099 0.000 0.978 46 T CA 0.091 62.174 62.100 -0.029 0.000 1.152 46 T CB -0.141 68.704 68.868 -0.037 0.000 0.914 46 T HN 0.320 nan 8.240 nan 0.000 0.539 47 Q N 1.416 121.147 119.800 -0.115 0.000 2.544 47 Q HA 0.425 4.769 4.340 0.007 0.000 0.291 47 Q C -0.330 175.598 176.000 -0.121 0.000 1.068 47 Q CA -0.810 54.827 55.803 -0.277 0.000 0.785 47 Q CB 1.956 30.222 28.738 -0.786 0.000 1.481 47 Q HN 0.562 nan 8.270 nan 0.000 0.430 48 S N 0.568 116.213 115.700 -0.091 0.000 2.573 48 S HA 0.028 4.502 4.470 0.007 0.000 0.277 48 S C -0.324 174.309 174.600 0.055 0.000 1.346 48 S CA -0.180 58.029 58.200 0.014 0.000 1.034 48 S CB -0.070 63.153 63.200 0.039 0.000 0.879 48 S HN 0.436 nan 8.310 nan 0.000 0.528 49 Y N 1.538 121.826 120.300 -0.021 0.000 2.717 49 Y HA 0.291 4.844 4.550 0.004 0.000 0.330 49 Y C 1.343 177.235 175.900 -0.013 0.000 1.217 49 Y CA 1.522 59.607 58.100 -0.025 0.000 1.506 49 Y CB -0.176 38.261 38.460 -0.038 0.000 1.268 49 Y HN 0.881 nan 8.280 nan 0.000 0.561 50 G N 3.754 112.195 108.800 -0.598 0.000 2.213 50 G HA2 -0.391 3.573 3.960 0.007 0.000 0.226 50 G HA3 -0.391 3.573 3.960 0.007 0.000 0.226 50 G C 0.697 175.454 174.900 -0.237 0.000 0.992 50 G CA 0.359 45.211 45.100 -0.413 0.000 0.632 50 G HN 0.773 nan 8.290 nan 0.000 0.511 51 Y N 0.672 120.789 120.300 -0.304 0.000 2.242 51 Y HA 0.369 4.920 4.550 0.002 0.000 0.291 51 Y C 1.103 176.819 175.900 -0.306 0.000 1.137 51 Y CA 1.278 59.188 58.100 -0.315 0.000 1.181 51 Y CB 0.073 38.242 38.460 -0.485 0.000 0.989 51 Y HN 0.341 nan 8.280 nan 0.000 0.527 52 Y N -0.157 120.147 120.300 0.007 0.000 2.387 52 Y HA 0.429 4.986 4.550 0.012 0.000 0.336 52 Y C -0.501 175.240 175.900 -0.265 0.000 1.067 52 Y CA -0.853 57.274 58.100 0.046 0.000 1.114 52 Y CB 1.120 39.716 38.460 0.227 0.000 1.208 52 Y HN -0.059 nan 8.280 nan 0.000 0.458 53 H N -0.123 119.090 119.070 0.238 0.000 2.865 53 H HA 0.393 4.952 4.556 0.005 0.000 0.372 53 H C -1.174 174.151 175.328 -0.004 0.000 1.173 53 H CA -1.239 54.838 56.048 0.048 0.000 1.147 53 H CB 1.881 31.635 29.762 -0.013 0.000 1.805 53 H HN 0.624 nan 8.280 nan 0.000 0.553 54 E N 1.142 121.242 120.200 -0.166 0.000 2.288 54 E HA 0.541 4.895 4.350 0.007 0.000 0.268 54 E C -1.544 174.713 176.600 -0.571 0.000 0.885 54 E CA -0.946 55.348 56.400 -0.176 0.000 0.767 54 E CB 2.219 31.905 29.700 -0.023 0.000 1.220 54 E HN 0.469 nan 8.360 nan 0.000 0.427 55 Y N 0.243 120.538 120.300 -0.008 0.000 2.492 55 Y HA 0.292 4.845 4.550 0.006 0.000 0.346 55 Y C -0.151 175.746 175.900 -0.004 0.000 0.997 55 Y CA -1.083 56.988 58.100 -0.049 0.000 1.025 55 Y CB 2.620 41.050 38.460 -0.049 0.000 1.263 55 Y HN 0.447 nan 8.280 nan 0.000 0.454 56 T N 2.692 117.339 114.554 0.155 0.000 2.901 56 T HA 0.318 4.672 4.350 0.007 0.000 0.301 56 T C -0.297 174.499 174.700 0.160 0.000 1.012 56 T CA -0.380 61.785 62.100 0.107 0.000 1.135 56 T CB 0.523 69.471 68.868 0.134 0.000 0.936 56 T HN 0.316 nan 8.240 nan 0.000 0.539 57 V N 5.049 125.024 119.914 0.102 0.000 2.328 57 V HA 0.297 4.422 4.120 0.007 0.000 0.278 57 V C 0.528 176.690 176.094 0.113 0.000 1.021 57 V CA -0.756 61.623 62.300 0.132 0.000 0.838 57 V CB 0.658 32.578 31.823 0.161 0.000 0.999 57 V HN 0.786 nan 8.190 nan 0.000 0.447 58 I N 4.053 124.710 120.570 0.144 0.000 2.710 58 I HA 0.044 4.218 4.170 0.007 0.000 0.286 58 I C 0.702 176.877 176.117 0.097 0.000 1.181 58 I CA 0.820 62.206 61.300 0.143 0.000 1.430 58 I CB 0.677 38.773 38.000 0.161 0.000 1.367 58 I HN 0.529 nan 8.210 nan 0.000 0.577 59 T N 7.486 122.087 114.554 0.078 0.000 2.801 59 T HA 0.311 4.665 4.350 0.007 0.000 0.306 59 T C -2.245 172.488 174.700 0.056 0.000 1.020 59 T CA -1.228 60.907 62.100 0.057 0.000 0.948 59 T CB 0.860 69.750 68.868 0.036 0.000 0.962 59 T HN 0.307 nan 8.240 nan 0.000 0.465 60 P HA 0.289 nan 4.420 nan 0.000 0.265 60 P C 1.141 178.462 177.300 0.035 0.000 1.193 60 P CA 0.713 63.839 63.100 0.043 0.000 0.765 60 P CB 0.426 32.147 31.700 0.035 0.000 0.823 61 G N 1.236 110.056 108.800 0.034 0.000 2.241 61 G HA2 -0.171 3.793 3.960 0.007 0.000 0.244 61 G HA3 -0.171 3.793 3.960 0.007 0.000 0.244 61 G C 0.428 175.344 174.900 0.026 0.000 0.998 61 G CA 0.020 45.136 45.100 0.026 0.000 0.621 61 G HN 0.870 nan 8.290 nan 0.000 0.519 62 A N 0.326 123.165 122.820 0.032 0.000 2.322 62 A HA 0.721 5.045 4.320 0.007 0.000 0.269 62 A C 1.335 178.940 177.584 0.035 0.000 1.094 62 A CA 0.720 52.773 52.037 0.026 0.000 0.807 62 A CB 0.342 19.356 19.000 0.024 0.000 1.047 62 A HN 1.071 nan 8.150 nan 0.000 0.487 63 R N 0.354 120.870 120.500 0.026 0.000 2.280 63 R HA 0.080 4.424 4.340 0.007 0.000 0.195 63 R C 0.565 176.888 176.300 0.038 0.000 0.935 63 R CA 1.047 57.167 56.100 0.033 0.000 1.033 63 R CB -0.432 29.882 30.300 0.023 0.000 0.964 63 R HN 0.691 nan 8.270 nan 0.000 0.489 64 T N -2.876 111.692 114.554 0.024 0.000 2.841 64 T HA 0.352 4.706 4.350 0.007 0.000 0.276 64 T C 0.776 175.466 174.700 -0.018 0.000 1.003 64 T CA -1.072 61.031 62.100 0.005 0.000 0.995 64 T CB 1.732 70.591 68.868 -0.015 0.000 1.260 64 T HN -0.005 nan 8.240 nan 0.000 0.581 65 R N 0.097 120.527 120.500 -0.117 0.000 2.285 65 R HA 0.247 4.592 4.340 0.007 0.000 0.213 65 R C 1.507 177.742 176.300 -0.108 0.000 1.068 65 R CA 0.810 56.767 56.100 -0.238 0.000 1.004 65 R CB -1.053 28.978 30.300 -0.450 0.000 0.873 65 R HN 1.012 nan 8.270 nan 0.000 0.467 66 G N -0.072 108.698 108.800 -0.051 0.000 2.642 66 G HA2 -0.338 3.626 3.960 0.007 0.000 0.231 66 G HA3 -0.338 3.626 3.960 0.007 0.000 0.231 66 G C 0.403 175.294 174.900 -0.015 0.000 1.338 66 G CA 0.140 45.223 45.100 -0.029 0.000 0.883 66 G HN 0.285 nan 8.290 nan 0.000 0.570 67 T N -2.400 112.126 114.554 -0.047 0.000 3.084 67 T HA 0.472 4.827 4.350 0.007 0.000 0.270 67 T C 0.754 175.294 174.700 -0.267 0.000 1.008 67 T CA 0.366 62.417 62.100 -0.082 0.000 0.900 67 T CB 0.179 69.011 68.868 -0.059 0.000 1.084 67 T HN 0.697 nan 8.240 nan 0.000 0.538 68 R N 1.595 121.961 120.500 -0.224 0.000 2.346 68 R HA 0.722 5.066 4.340 0.007 0.000 0.311 68 R C -0.347 175.777 176.300 -0.293 0.000 0.983 68 R CA -0.782 55.140 56.100 -0.296 0.000 0.880 68 R CB 0.987 31.235 30.300 -0.087 0.000 1.100 68 R HN 0.100 nan 8.270 nan 0.000 0.453 69 R N 2.542 122.792 120.500 -0.416 0.000 2.707 69 R HA 0.473 4.817 4.340 0.007 0.000 0.272 69 R C -0.730 175.500 176.300 -0.116 0.000 1.011 69 R CA -0.866 55.094 56.100 -0.232 0.000 0.893 69 R CB 1.769 31.888 30.300 -0.301 0.000 1.233 69 R HN 0.521 nan 8.270 nan 0.000 0.464 70 I N 2.362 122.985 120.570 0.089 0.000 2.377 70 I HA 0.334 4.509 4.170 0.007 0.000 0.293 70 I C -0.420 175.841 176.117 0.239 0.000 0.987 70 I CA -0.990 60.425 61.300 0.193 0.000 1.185 70 I CB 1.465 39.594 38.000 0.215 0.000 1.341 70 I HN 0.267 nan 8.210 nan 0.000 0.455 71 I N 5.221 125.936 120.570 0.241 0.000 2.354 71 I HA 0.274 4.448 4.170 0.007 0.000 0.292 71 I C 0.495 176.830 176.117 0.363 0.000 0.989 71 I CA -0.344 61.090 61.300 0.223 0.000 1.188 71 I CB 1.794 39.763 38.000 -0.053 0.000 1.342 71 I HN 0.525 nan 8.210 nan 0.000 0.457 72 T N 2.268 117.062 114.554 0.401 0.000 2.902 72 T HA 0.872 5.226 4.350 0.007 0.000 0.283 72 T C 0.158 175.107 174.700 0.416 0.000 1.009 72 T CA -0.734 61.565 62.100 0.332 0.000 1.051 72 T CB 1.599 70.628 68.868 0.267 0.000 0.999 72 T HN 0.697 nan 8.240 nan 0.000 0.474 73 G N 0.520 109.502 108.800 0.302 0.000 2.601 73 G HA2 0.452 4.416 3.960 0.007 0.000 0.317 73 G HA3 0.452 4.416 3.960 0.007 0.000 0.317 73 G C 0.264 174.993 174.900 -0.285 0.000 1.246 73 G CA -0.822 44.304 45.100 0.043 0.000 1.012 73 G HN 0.796 nan 8.290 nan 0.000 0.494 74 E N -0.504 119.195 120.200 -0.835 0.000 2.285 74 E HA 0.115 4.470 4.350 0.007 0.000 0.194 74 E C 1.557 178.052 176.600 -0.175 0.000 0.997 74 E CA 0.325 56.444 56.400 -0.469 0.000 0.845 74 E CB 0.210 29.542 29.700 -0.613 0.000 0.782 74 E HN 0.477 nan 8.360 nan 0.000 0.491 75 A N 1.248 124.035 122.820 -0.055 0.000 2.346 75 A HA 0.100 4.425 4.320 0.007 0.000 0.252 75 A C 0.404 177.980 177.584 -0.013 0.000 1.089 75 A CA -0.140 51.907 52.037 0.016 0.000 0.797 75 A CB 0.475 19.528 19.000 0.088 0.000 1.047 75 A HN 0.032 nan 8.150 nan 0.000 0.494 76 T N 0.865 115.413 114.554 -0.009 0.000 2.867 76 T HA 0.201 4.555 4.350 0.007 0.000 0.297 76 T C 0.560 175.241 174.700 -0.031 0.000 0.989 76 T CA 0.934 63.022 62.100 -0.020 0.000 1.159 76 T CB -0.521 68.339 68.868 -0.014 0.000 0.928 76 T HN 0.694 nan 8.240 nan 0.000 0.538 77 Q N 1.266 121.040 119.800 -0.044 0.000 2.480 77 Q HA -0.201 4.143 4.340 0.007 0.000 0.265 77 Q C -0.127 175.807 176.000 -0.109 0.000 1.072 77 Q CA 0.880 56.644 55.803 -0.065 0.000 1.018 77 Q CB -1.064 27.642 28.738 -0.053 0.000 1.433 77 Q HN 0.845 nan 8.270 nan 0.000 0.513 78 E N 1.540 121.675 120.200 -0.108 0.000 1.861 78 E HA 0.060 4.414 4.350 0.007 0.000 0.263 78 E C -0.818 175.610 176.600 -0.286 0.000 1.137 78 E CA -0.029 56.249 56.400 -0.203 0.000 0.944 78 E CB 0.384 30.077 29.700 -0.011 0.000 1.092 78 E HN 0.081 nan 8.360 nan 0.000 0.420 79 D N 4.076 124.216 120.400 -0.433 0.000 2.757 79 D HA 0.225 4.870 4.640 0.007 0.000 0.249 79 D C -0.829 175.248 176.300 -0.371 0.000 1.168 79 D CA -0.362 53.487 54.000 -0.252 0.000 0.870 79 D CB 1.116 41.862 40.800 -0.089 0.000 1.411 79 D HN 0.253 nan 8.370 nan 0.000 0.525 80 F N 1.341 121.373 119.950 0.136 0.000 2.495 80 F HA 0.328 4.858 4.527 0.005 0.000 0.327 80 F C -0.155 175.797 175.800 0.253 0.000 1.103 80 F CA -1.135 56.972 58.000 0.178 0.000 0.949 80 F CB 1.643 40.702 39.000 0.099 0.000 1.142 80 F HN 0.241 nan 8.300 nan 0.000 0.457 81 Y N 1.611 122.097 120.300 0.311 0.000 2.342 81 Y HA 0.527 5.081 4.550 0.007 0.000 0.334 81 Y C -0.226 175.728 175.900 0.089 0.000 1.067 81 Y CA -0.379 57.818 58.100 0.162 0.000 1.128 81 Y CB 1.590 40.097 38.460 0.078 0.000 1.200 81 Y HN 0.605 nan 8.280 nan 0.000 0.464 82 T N 3.622 117.732 114.554 -0.740 0.000 2.848 82 T HA 0.462 4.816 4.350 0.007 0.000 0.285 82 T C 0.469 174.502 174.700 -1.111 0.000 0.995 82 T CA -0.132 61.435 62.100 -0.889 0.000 0.970 82 T CB 0.881 69.091 68.868 -1.098 0.000 0.976 82 T HN 0.904 nan 8.240 nan 0.000 0.441 83 G N 2.109 110.495 108.800 -0.689 0.000 3.159 83 G HA2 0.199 4.164 3.960 0.007 0.000 0.232 83 G HA3 0.199 4.164 3.960 0.007 0.000 0.232 83 G C 0.202 174.940 174.900 -0.270 0.000 1.116 83 G CA -0.120 44.745 45.100 -0.391 0.000 0.767 83 G HN 0.780 nan 8.290 nan 0.000 0.547 84 D N -1.987 118.219 120.400 -0.324 0.000 2.819 84 D HA 0.084 4.728 4.640 0.007 0.000 0.326 84 D C 0.450 176.632 176.300 -0.196 0.000 1.408 84 D CA -1.126 52.752 54.000 -0.204 0.000 0.811 84 D CB -1.109 39.602 40.800 -0.149 0.000 1.148 84 D HN 0.145 nan 8.370 nan 0.000 0.457 85 H N 1.103 119.886 119.070 -0.478 0.000 2.672 85 H HA -0.284 4.277 4.556 0.008 0.000 0.325 85 H C -0.559 174.538 175.328 -0.386 0.000 1.158 85 H CA 1.287 56.983 56.048 -0.586 0.000 1.134 85 H CB -1.361 28.239 29.762 -0.269 0.000 1.553 85 H HN 0.472 nan 8.280 nan 0.000 0.419 86 Y N -4.177 115.902 120.300 -0.368 0.000 4.929 86 Y HA -0.358 4.196 4.550 0.008 0.000 0.252 86 Y C 1.708 177.448 175.900 -0.267 0.000 0.950 86 Y CA 1.298 59.162 58.100 -0.393 0.000 1.935 86 Y CB -2.024 36.455 38.460 0.032 0.000 1.440 86 Y HN 0.452 nan 8.280 nan 0.000 0.567 87 A N 0.033 122.760 122.820 -0.155 0.000 1.897 87 A HA 0.195 4.519 4.320 0.007 0.000 0.215 87 A C 1.424 178.942 177.584 -0.110 0.000 1.181 87 A CA 1.913 53.911 52.037 -0.065 0.000 0.620 87 A CB -0.244 18.727 19.000 -0.049 0.000 0.821 87 A HN 0.717 nan 8.150 nan 0.000 0.443 88 T N -4.289 110.099 114.554 -0.277 0.000 2.906 88 T HA 0.701 5.055 4.350 0.007 0.000 0.295 88 T C -0.916 173.530 174.700 -0.424 0.000 1.075 88 T CA -0.690 61.303 62.100 -0.179 0.000 1.005 88 T CB 1.551 70.377 68.868 -0.070 0.000 1.136 88 T HN 0.085 nan 8.240 nan 0.000 0.498 89 F N 0.117 120.060 119.950 -0.011 0.000 2.588 89 F HA 0.699 5.232 4.527 0.010 0.000 0.310 89 F C 0.121 175.987 175.800 0.111 0.000 1.082 89 F CA -0.736 57.273 58.000 0.015 0.000 0.929 89 F CB 2.916 41.869 39.000 -0.078 0.000 1.254 89 F HN 0.680 nan 8.300 nan 0.000 0.455 90 S N 2.184 118.127 115.700 0.405 0.000 2.526 90 S HA 0.558 5.032 4.470 0.007 0.000 0.293 90 S C -1.331 173.514 174.600 0.408 0.000 1.092 90 S CA -0.600 57.803 58.200 0.339 0.000 0.980 90 S CB 1.989 65.332 63.200 0.239 0.000 1.048 90 S HN 0.531 nan 8.310 nan 0.000 0.483 91 L N 3.682 125.101 121.223 0.326 0.000 2.410 91 L HA 0.437 4.781 4.340 0.007 0.000 0.273 91 L C -0.768 176.134 176.870 0.052 0.000 1.152 91 L CA 0.242 55.165 54.840 0.138 0.000 0.855 91 L CB -0.077 42.037 42.059 0.092 0.000 1.129 91 L HN 0.577 nan 8.230 nan 0.000 0.463 92 I N 4.619 125.180 120.570 -0.014 0.000 2.441 92 I HA 0.145 4.320 4.170 0.007 0.000 0.287 92 I C -0.133 175.962 176.117 -0.036 0.000 1.049 92 I CA -0.162 61.132 61.300 -0.011 0.000 1.381 92 I CB 0.776 38.772 38.000 -0.008 0.000 1.409 92 I HN 0.575 nan 8.210 nan 0.000 0.523 93 D N 6.270 126.656 120.400 -0.024 0.000 2.373 93 D HA 0.144 4.788 4.640 0.007 0.000 0.227 93 D C 0.360 176.643 176.300 -0.028 0.000 1.091 93 D CA -0.244 53.741 54.000 -0.024 0.000 0.840 93 D CB 1.217 42.009 40.800 -0.013 0.000 1.060 93 D HN 0.485 nan 8.370 nan 0.000 0.502 94 Q N 1.449 121.231 119.800 -0.031 0.000 2.444 94 Q HA -0.000 4.344 4.340 0.007 0.000 0.206 94 Q C 1.269 177.254 176.000 -0.025 0.000 0.948 94 Q CA 0.550 56.335 55.803 -0.030 0.000 0.946 94 Q CB 0.354 29.073 28.738 -0.032 0.000 1.027 94 Q HN 0.542 nan 8.270 nan 0.000 0.513 95 T N -3.266 111.275 114.554 -0.022 0.000 3.086 95 T HA 0.152 4.507 4.350 0.007 0.000 0.250 95 T C 0.719 175.410 174.700 -0.017 0.000 1.074 95 T CA -0.259 61.830 62.100 -0.018 0.000 0.988 95 T CB -0.341 68.518 68.868 -0.014 0.000 0.988 95 T HN 0.344 nan 8.240 nan 0.000 0.530 96 c N 0.000 118.589 118.600 -0.019 0.000 2.653 96 c HA 0.000 4.574 4.570 0.007 0.000 0.325 96 c CA 0.000 56.318 56.329 -0.018 0.000 1.963 96 c CB 0.000 42.501 42.510 -0.014 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568