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 2wg5_1_B DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSPPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.301 176.300 0.001 0.000 1.140 34 M CA 0.000 55.301 55.300 0.002 0.000 0.988 34 M CB 0.000 32.601 32.600 0.001 0.000 1.302 35 K N 0.857 121.258 120.400 0.001 0.000 2.103 35 K HA -0.013 4.307 4.320 0.000 0.000 0.204 35 K C 1.531 178.133 176.600 0.002 0.000 1.052 35 K CA 1.869 58.157 56.287 0.001 0.000 0.945 35 K CB -0.070 32.431 32.500 0.001 0.000 0.722 35 K HN 0.652 nan 8.250 nan 0.000 0.443 36 Q N 0.359 120.160 119.800 0.003 0.000 2.061 36 Q HA -0.130 4.211 4.340 0.000 0.000 0.204 36 Q C 2.294 178.297 176.000 0.004 0.000 0.984 36 Q CA 1.424 57.229 55.803 0.004 0.000 0.846 36 Q CB -0.099 28.641 28.738 0.004 0.000 0.902 36 Q HN 0.259 nan 8.270 nan 0.000 0.421 37 L N 0.416 121.641 121.223 0.004 0.000 2.046 37 L HA -0.214 4.126 4.340 0.000 0.000 0.208 37 L C 2.166 179.038 176.870 0.004 0.000 1.077 37 L CA 1.274 56.117 54.840 0.004 0.000 0.747 37 L CB -0.260 41.801 42.059 0.004 0.000 0.896 37 L HN 0.242 nan 8.230 nan 0.000 0.432 38 E N -0.215 119.987 120.200 0.003 0.000 2.106 38 E HA -0.205 4.145 4.350 0.000 0.000 0.192 38 E C 1.717 178.318 176.600 0.003 0.000 0.984 38 E CA 1.171 57.572 56.400 0.002 0.000 0.806 38 E CB 0.011 29.711 29.700 -0.000 0.000 0.750 38 E HN 0.439 nan 8.360 nan 0.000 0.458 39 D N 0.467 120.870 120.400 0.004 0.000 2.144 39 D HA -0.143 4.497 4.640 0.000 0.000 0.200 39 D C 1.807 178.113 176.300 0.009 0.000 0.978 39 D CA 1.018 55.022 54.000 0.006 0.000 0.833 39 D CB -0.048 40.755 40.800 0.005 0.000 0.961 39 D HN -0.072 nan 8.370 nan 0.000 0.470 40 K N 0.569 120.974 120.400 0.009 0.000 2.057 40 K HA -0.033 4.287 4.320 0.000 0.000 0.206 40 K C 1.907 178.516 176.600 0.014 0.000 1.050 40 K CA 0.486 56.780 56.287 0.012 0.000 0.935 40 K CB -0.416 32.090 32.500 0.011 0.000 0.715 40 K HN -0.071 nan 8.250 nan 0.000 0.439 41 V N 1.105 121.026 119.914 0.011 0.000 2.332 41 V HA -0.247 3.873 4.120 0.000 0.000 0.248 41 V C 2.343 178.444 176.094 0.011 0.000 1.055 41 V CA 2.288 64.594 62.300 0.010 0.000 1.038 41 V CB -0.450 31.377 31.823 0.006 0.000 0.651 41 V HN 0.512 nan 8.190 nan 0.000 0.450 42 E N 0.049 120.254 120.200 0.008 0.000 2.072 42 E HA -0.278 4.072 4.350 0.000 0.000 0.191 42 E C 2.261 178.873 176.600 0.020 0.000 0.985 42 E CA 1.507 57.911 56.400 0.007 0.000 0.801 42 E CB -0.150 29.551 29.700 0.003 0.000 0.750 42 E HN 0.733 nan 8.360 nan 0.000 0.452 43 E N 0.475 120.690 120.200 0.025 0.000 2.058 43 E HA -0.220 4.131 4.350 0.000 0.000 0.194 43 E C 2.228 178.858 176.600 0.049 0.000 0.997 43 E CA 1.277 57.699 56.400 0.037 0.000 0.801 43 E CB -0.140 29.577 29.700 0.029 0.000 0.746 43 E HN 0.355 nan 8.360 nan 0.000 0.450 44 L N 0.504 121.751 121.223 0.039 0.000 2.093 44 L HA -0.169 4.172 4.340 0.000 0.000 0.208 44 L C 2.641 179.543 176.870 0.053 0.000 1.085 44 L CA 0.702 55.569 54.840 0.044 0.000 0.755 44 L CB -0.274 41.804 42.059 0.032 0.000 0.904 44 L HN 0.267 nan 8.230 nan 0.000 0.435 45 L N -1.248 120.000 121.223 0.043 0.000 2.109 45 L HA -0.168 4.172 4.340 0.000 0.000 0.207 45 L C 2.824 179.735 176.870 0.069 0.000 1.086 45 L CA 0.934 55.799 54.840 0.043 0.000 0.760 45 L CB -0.360 41.706 42.059 0.012 0.000 0.910 45 L HN 0.209 nan 8.230 nan 0.000 0.437 46 S N 0.079 115.825 115.700 0.077 0.000 2.356 46 S HA -0.267 4.203 4.470 0.000 0.000 0.223 46 S C 2.112 176.866 174.600 0.257 0.000 1.032 46 S CA 1.792 60.077 58.200 0.141 0.000 1.005 46 S CB -0.082 63.209 63.200 0.152 0.000 0.867 46 S HN 0.342 nan 8.310 nan 0.000 0.449 47 K N 1.147 121.661 120.400 0.191 0.000 2.026 47 K HA -0.131 4.189 4.320 0.000 0.000 0.208 47 K C 2.274 178.963 176.600 0.149 0.000 1.048 47 K CA 1.530 57.925 56.287 0.181 0.000 0.929 47 K CB -0.497 32.066 32.500 0.105 0.000 0.713 47 K HN 0.448 nan 8.250 nan 0.000 0.439 48 N N -0.053 118.713 118.700 0.111 0.000 2.094 48 N HA -0.250 4.490 4.740 0.000 0.000 0.191 48 N C 1.912 177.475 175.510 0.088 0.000 1.023 48 N CA 1.589 54.691 53.050 0.086 0.000 0.857 48 N CB -0.223 38.307 38.487 0.072 0.000 1.013 48 N HN 0.310 nan 8.380 nan 0.000 0.426 49 Y N 1.059 121.327 120.300 -0.052 0.000 2.145 49 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 49 Y C 2.178 177.976 175.900 -0.169 0.000 1.145 49 Y CA 2.050 60.063 58.100 -0.145 0.000 1.148 49 Y CB -0.746 37.566 38.460 -0.247 0.000 0.981 49 Y HN 0.265 nan 8.280 nan 0.000 0.507 50 H N -0.684 118.387 119.070 0.002 0.000 2.389 50 H HA -0.110 4.446 4.556 0.000 0.000 0.299 50 H C 2.236 177.509 175.328 -0.093 0.000 1.081 50 H CA 1.840 57.837 56.048 -0.085 0.000 1.345 50 H CB -0.246 29.526 29.762 0.016 0.000 1.393 50 H HN 0.306 nan 8.280 nan 0.000 0.520 51 L N 0.368 121.627 121.223 0.059 0.000 2.046 51 L HA -0.167 4.173 4.340 0.000 0.000 0.208 51 L C 2.225 179.081 176.870 -0.023 0.000 1.077 51 L CA 1.311 56.166 54.840 0.024 0.000 0.747 51 L CB -0.281 41.803 42.059 0.041 0.000 0.896 51 L HN 0.374 nan 8.230 nan 0.000 0.432 52 E N 0.006 120.169 120.200 -0.062 0.000 2.085 52 E HA -0.218 4.132 4.350 0.000 0.000 0.194 52 E C 1.937 178.460 176.600 -0.129 0.000 0.994 52 E CA 1.281 57.628 56.400 -0.088 0.000 0.801 52 E CB -0.109 29.528 29.700 -0.105 0.000 0.743 52 E HN 0.484 nan 8.360 nan 0.000 0.453 53 N N 0.851 119.420 118.700 -0.219 0.000 2.142 53 N HA -0.182 4.558 4.740 0.000 0.000 0.186 53 N C 1.728 177.181 175.510 -0.095 0.000 1.023 53 N CA 0.911 53.841 53.050 -0.200 0.000 0.852 53 N CB -0.278 38.036 38.487 -0.289 0.000 0.998 53 N HN 0.260 nan 8.380 nan 0.000 0.424 54 E N 0.723 120.887 120.200 -0.060 0.000 2.058 54 E HA -0.123 4.228 4.350 0.000 0.000 0.194 54 E C 1.781 178.369 176.600 -0.020 0.000 0.997 54 E CA 0.943 57.328 56.400 -0.026 0.000 0.801 54 E CB 0.164 29.861 29.700 -0.005 0.000 0.746 54 E HN 0.012 nan 8.360 nan 0.000 0.450 55 V N 1.072 120.976 119.914 -0.017 0.000 2.343 55 V HA -0.273 3.847 4.120 0.000 0.000 0.247 55 V C 2.402 178.491 176.094 -0.009 0.000 1.051 55 V CA 1.749 64.049 62.300 0.001 0.000 1.036 55 V CB -0.776 31.061 31.823 0.023 0.000 0.654 55 V HN 0.437 nan 8.190 nan 0.000 0.451 56 A N -0.013 122.788 122.820 -0.031 0.000 1.883 56 A HA -0.253 4.067 4.320 0.000 0.000 0.217 56 A C 2.387 179.955 177.584 -0.027 0.000 1.186 56 A CA 1.989 54.006 52.037 -0.034 0.000 0.624 56 A CB -0.530 18.438 19.000 -0.054 0.000 0.822 56 A HN 0.499 nan 8.150 nan 0.000 0.444 57 R N -0.718 119.764 120.500 -0.030 0.000 2.083 57 R HA -0.074 4.266 4.340 0.000 0.000 0.237 57 R C 2.085 178.375 176.300 -0.017 0.000 1.137 57 R CA 1.542 57.628 56.100 -0.023 0.000 0.951 57 R CB -0.566 29.720 30.300 -0.023 0.000 0.851 57 R HN 0.524 nan 8.270 nan 0.000 0.434 58 L N 0.133 121.348 121.223 -0.014 0.000 2.131 58 L HA -0.160 4.180 4.340 0.000 0.000 0.210 58 L C 2.110 178.975 176.870 -0.009 0.000 1.092 58 L CA 1.380 56.214 54.840 -0.011 0.000 0.759 58 L CB -0.181 41.875 42.059 -0.005 0.000 0.903 58 L HN 0.144 nan 8.230 nan 0.000 0.435 59 R N -0.641 119.856 120.500 -0.004 0.000 2.334 59 R HA 0.071 4.411 4.340 0.000 0.000 0.216 59 R C 0.935 177.231 176.300 -0.007 0.000 0.905 59 R CA 0.018 56.118 56.100 -0.000 0.000 1.064 59 R CB 0.207 30.513 30.300 0.010 0.000 1.046 59 R HN 0.273 nan 8.270 nan 0.000 0.508 60 S N 1.374 117.067 115.700 -0.012 0.000 2.592 60 S HA 0.295 4.765 4.470 0.000 0.000 0.271 60 S C -2.313 172.279 174.600 -0.013 0.000 1.326 60 S CA -1.478 56.714 58.200 -0.013 0.000 1.024 60 S CB 1.228 64.418 63.200 -0.015 0.000 0.921 60 S HN -0.174 nan 8.310 nan 0.000 0.527 61 P HA 0.190 nan 4.420 nan 0.000 0.269 61 P C -2.322 174.970 177.300 -0.012 0.000 1.211 61 P CA -0.805 62.288 63.100 -0.011 0.000 0.781 61 P CB -0.369 31.325 31.700 -0.009 0.000 0.877 62 P HA 0.245 nan 4.420 nan 0.000 0.286 62 P C -1.113 176.177 177.300 -0.017 0.000 1.269 62 P CA 0.138 63.231 63.100 -0.013 0.000 0.787 62 P CB 0.694 32.387 31.700 -0.012 0.000 0.920 63 L N 3.037 124.250 121.223 -0.016 0.000 2.329 63 L HA 0.406 4.746 4.340 0.000 0.000 0.279 63 L C 0.372 177.230 176.870 -0.020 0.000 1.014 63 L CA -1.362 53.466 54.840 -0.020 0.000 0.814 63 L CB 1.680 43.729 42.059 -0.016 0.000 1.257 63 L HN 0.259 nan 8.230 nan 0.000 0.424 64 L N 3.248 124.454 121.223 -0.029 0.000 2.380 64 L HA 0.327 4.667 4.340 0.000 0.000 0.273 64 L C -0.233 176.627 176.870 -0.017 0.000 1.138 64 L CA 0.249 55.074 54.840 -0.026 0.000 0.832 64 L CB 1.351 43.383 42.059 -0.044 0.000 1.124 64 L HN 0.260 nan 8.230 nan 0.000 0.454 65 V N 4.984 124.895 119.914 -0.005 0.000 2.607 65 V HA 0.802 4.922 4.120 0.000 0.000 0.289 65 V C 0.700 176.800 176.094 0.010 0.000 1.053 65 V CA 0.274 62.575 62.300 0.002 0.000 0.996 65 V CB 0.753 32.579 31.823 0.005 0.000 0.995 65 V HN 1.000 nan 8.190 nan 0.000 0.476 66 G N 2.803 111.612 108.800 0.014 0.000 2.788 66 G HA2 0.696 4.656 3.960 0.000 0.000 0.293 66 G HA3 0.696 4.656 3.960 0.000 0.000 0.293 66 G C -1.771 173.144 174.900 0.025 0.000 1.392 66 G CA -0.540 44.577 45.100 0.028 0.000 0.810 66 G HN 0.556 nan 8.290 nan 0.000 0.508 67 V N 0.090 120.023 119.914 0.033 0.000 2.638 67 V HA 0.410 4.530 4.120 0.000 0.000 0.306 67 V C 0.069 176.181 176.094 0.030 0.000 1.052 67 V CA -0.747 61.569 62.300 0.026 0.000 0.885 67 V CB 1.697 33.534 31.823 0.023 0.000 0.999 67 V HN 0.628 nan 8.190 nan 0.000 0.424 68 V N 3.401 123.330 119.914 0.024 0.000 2.585 68 V HA 0.092 4.212 4.120 0.000 0.000 0.296 68 V C 1.401 177.508 176.094 0.021 0.000 1.035 68 V CA 1.259 63.573 62.300 0.024 0.000 1.084 68 V CB 1.258 33.092 31.823 0.018 0.000 0.953 68 V HN 1.105 nan 8.190 nan 0.000 0.483 69 S N 2.694 118.408 115.700 0.023 0.000 2.452 69 S HA 0.094 4.564 4.470 0.000 0.000 0.225 69 S C 0.407 175.015 174.600 0.012 0.000 1.057 69 S CA 0.714 58.924 58.200 0.017 0.000 0.949 69 S CB 0.120 63.330 63.200 0.017 0.000 0.836 69 S HN 1.012 nan 8.310 nan 0.000 0.518 70 D N -0.353 120.056 120.400 0.014 0.000 2.694 70 D HA 0.221 4.861 4.640 0.000 0.000 0.260 70 D C -1.350 174.957 176.300 0.011 0.000 1.250 70 D CA -0.629 53.377 54.000 0.010 0.000 0.763 70 D CB 0.573 41.377 40.800 0.007 0.000 1.311 70 D HN 0.180 nan 8.370 nan 0.000 0.420 71 I N 1.104 121.679 120.570 0.008 0.000 2.378 71 I HA 0.340 4.510 4.170 0.000 0.000 0.291 71 I C 0.306 176.426 176.117 0.006 0.000 0.992 71 I CA -0.678 60.627 61.300 0.007 0.000 1.154 71 I CB 1.491 39.494 38.000 0.005 0.000 1.315 71 I HN 0.334 nan 8.210 nan 0.000 0.448 72 L N 3.949 125.175 121.223 0.006 0.000 2.399 72 L HA 0.352 4.692 4.340 0.000 0.000 0.266 72 L C 1.868 178.739 176.870 0.002 0.000 1.114 72 L CA -0.217 54.626 54.840 0.004 0.000 0.804 72 L CB 0.810 42.872 42.059 0.006 0.000 1.146 72 L HN 0.813 nan 8.230 nan 0.000 0.451 73 E N 1.343 121.544 120.200 0.001 0.000 2.097 73 E HA -0.276 4.074 4.350 0.000 0.000 0.196 73 E C 1.255 177.854 176.600 -0.002 0.000 1.000 73 E CA 1.843 58.242 56.400 -0.000 0.000 0.804 73 E CB -0.829 28.871 29.700 -0.001 0.000 0.740 73 E HN 0.910 nan 8.360 nan 0.000 0.454 74 D N -2.007 118.393 120.400 -0.001 0.000 2.349 74 D HA 0.257 4.897 4.640 0.000 0.000 0.224 74 D C 1.442 177.739 176.300 -0.004 0.000 1.029 74 D CA 0.969 54.967 54.000 -0.003 0.000 0.879 74 D CB -0.135 40.663 40.800 -0.002 0.000 0.906 74 D HN 0.923 nan 8.370 nan 0.000 0.528 75 G N 0.187 108.985 108.800 -0.003 0.000 2.176 75 G HA2 -0.339 3.621 3.960 0.000 0.000 0.253 75 G HA3 -0.339 3.621 3.960 0.000 0.000 0.253 75 G C 0.364 175.262 174.900 -0.003 0.000 0.979 75 G CA 0.013 45.110 45.100 -0.005 0.000 0.641 75 G HN 0.488 nan 8.290 nan 0.000 0.530 76 R N -0.562 119.939 120.500 0.001 0.000 2.707 76 R HA 0.548 4.888 4.340 0.000 0.000 0.270 76 R C 0.070 176.377 176.300 0.012 0.000 1.083 76 R CA 0.020 56.124 56.100 0.007 0.000 1.182 76 R CB 0.974 31.281 30.300 0.012 0.000 1.084 76 R HN 0.130 nan 8.270 nan 0.000 0.528 77 V N 1.593 121.518 119.914 0.019 0.000 2.735 77 V HA 0.275 4.395 4.120 0.000 0.000 0.310 77 V C -0.396 175.721 176.094 0.039 0.000 1.061 77 V CA -0.935 61.379 62.300 0.023 0.000 0.913 77 V CB 2.166 34.001 31.823 0.020 0.000 1.005 77 V HN 0.414 nan 8.190 nan 0.000 0.428 78 V N 4.915 124.850 119.914 0.036 0.000 2.383 78 V HA 0.474 4.594 4.120 0.000 0.000 0.275 78 V C -0.007 176.120 176.094 0.055 0.000 1.036 78 V CA -0.356 61.972 62.300 0.047 0.000 0.889 78 V CB 1.445 33.284 31.823 0.026 0.000 0.985 78 V HN 0.738 nan 8.190 nan 0.000 0.459 79 V N 2.315 122.284 119.914 0.091 0.000 2.715 79 V HA 0.642 4.762 4.120 0.000 0.000 0.310 79 V C -0.345 175.821 176.094 0.120 0.000 1.054 79 V CA -1.160 61.196 62.300 0.093 0.000 0.928 79 V CB 1.737 33.616 31.823 0.092 0.000 1.007 79 V HN 0.790 nan 8.190 nan 0.000 0.437 80 K N 3.058 123.509 120.400 0.086 0.000 2.253 80 K HA 0.479 4.799 4.320 0.000 0.000 0.277 80 K C 0.392 177.057 176.600 0.109 0.000 1.053 80 K CA -0.094 56.246 56.287 0.089 0.000 0.892 80 K CB 1.014 33.542 32.500 0.047 0.000 1.102 80 K HN 1.121 nan 8.250 nan 0.000 0.469 81 S N 2.187 117.991 115.700 0.173 0.000 2.580 81 S HA 0.004 4.474 4.470 0.000 0.000 0.274 81 S C 1.139 175.794 174.600 0.091 0.000 1.329 81 S CA -0.200 58.083 58.200 0.138 0.000 1.036 81 S CB 1.518 64.836 63.200 0.197 0.000 0.919 81 S HN 0.682 nan 8.310 nan 0.000 0.515 82 S N 0.771 116.505 115.700 0.056 0.000 2.507 82 S HA -0.123 4.347 4.470 0.000 0.000 0.235 82 S C 1.726 176.354 174.600 0.046 0.000 0.988 82 S CA 0.922 59.147 58.200 0.042 0.000 0.944 82 S CB -1.441 61.775 63.200 0.026 0.000 0.762 82 S HN 1.039 nan 8.310 nan 0.000 0.526 83 T N -2.609 111.983 114.554 0.064 0.000 3.035 83 T HA 0.412 4.763 4.350 0.000 0.000 0.268 83 T C 1.644 176.390 174.700 0.077 0.000 1.109 83 T CA 1.215 63.357 62.100 0.069 0.000 1.119 83 T CB -0.428 68.489 68.868 0.081 0.000 0.900 83 T HN 0.977 nan 8.240 nan 0.000 0.503 84 G N 1.308 110.157 108.800 0.083 0.000 2.905 84 G HA2 -0.073 3.887 3.960 0.000 0.000 0.199 84 G HA3 -0.073 3.887 3.960 0.000 0.000 0.199 84 G C -2.413 172.513 174.900 0.044 0.000 1.370 84 G CA -0.318 44.814 45.100 0.055 0.000 0.966 84 G HN 0.639 nan 8.290 nan 0.000 0.522 85 P HA 0.468 nan 4.420 nan 0.000 0.275 85 P C -0.545 176.679 177.300 -0.126 0.000 1.266 85 P CA 0.081 63.117 63.100 -0.107 0.000 0.793 85 P CB 0.532 32.072 31.700 -0.267 0.000 1.074 86 K N 0.368 120.565 120.400 -0.339 0.000 2.207 86 K HA 0.629 4.949 4.320 0.000 0.000 0.255 86 K C -0.850 175.445 176.600 -0.509 0.000 0.941 86 K CA -0.333 55.824 56.287 -0.217 0.000 0.825 86 K CB 1.128 33.562 32.500 -0.109 0.000 1.119 86 K HN 0.319 nan 8.250 nan 0.000 0.430 87 F N 0.148 120.097 119.950 -0.002 0.000 2.599 87 F HA 0.321 4.848 4.527 0.000 0.000 0.311 87 F C -0.337 175.461 175.800 -0.003 0.000 1.076 87 F CA -1.157 56.842 58.000 -0.002 0.000 0.937 87 F CB 1.658 40.657 39.000 -0.002 0.000 1.282 87 F HN 0.035 nan 8.300 nan 0.000 0.460 88 V N 3.612 123.632 119.914 0.177 0.000 2.383 88 V HA 0.642 4.762 4.120 0.000 0.000 0.275 88 V C -0.381 175.780 176.094 0.112 0.000 1.036 88 V CA -0.627 61.738 62.300 0.108 0.000 0.889 88 V CB 1.122 32.981 31.823 0.060 0.000 0.985 88 V HN 0.630 nan 8.190 nan 0.000 0.459 89 V N 2.240 122.200 119.914 0.076 0.000 3.040 89 V HA 0.720 4.841 4.120 0.000 0.000 0.312 89 V C -0.309 175.795 176.094 0.018 0.000 1.115 89 V CA -0.912 61.414 62.300 0.043 0.000 0.998 89 V CB 2.244 34.083 31.823 0.027 0.000 1.042 89 V HN 0.644 nan 8.190 nan 0.000 0.433 90 N N 0.999 119.701 118.700 0.003 0.000 2.379 90 N HA 0.694 5.434 4.740 0.000 0.000 0.260 90 N C -0.286 175.215 175.510 -0.014 0.000 1.254 90 N CA 0.482 53.527 53.050 -0.009 0.000 0.958 90 N CB 1.631 40.110 38.487 -0.014 0.000 1.208 90 N HN 1.190 nan 8.380 nan 0.000 0.532 91 T N -2.959 111.581 114.554 -0.023 0.000 2.903 91 T HA 0.342 4.693 4.350 0.000 0.000 0.299 91 T C -0.131 174.544 174.700 -0.042 0.000 1.093 91 T CA -0.883 61.202 62.100 -0.025 0.000 1.002 91 T CB 1.177 70.030 68.868 -0.025 0.000 1.127 91 T HN 0.303 nan 8.240 nan 0.000 0.488 92 S N 0.986 116.667 115.700 -0.033 0.000 2.560 92 S HA 0.024 4.494 4.470 0.000 0.000 0.284 92 S C 1.546 176.065 174.600 -0.135 0.000 1.327 92 S CA -0.031 58.137 58.200 -0.053 0.000 1.055 92 S CB 0.377 63.594 63.200 0.029 0.000 0.868 92 S HN 0.903 nan 8.310 nan 0.000 0.506 93 Q N 3.029 122.642 119.800 -0.311 0.000 2.488 93 Q HA -0.087 4.253 4.340 0.000 0.000 0.211 93 Q C -0.095 175.599 176.000 -0.510 0.000 0.967 93 Q CA 1.304 56.840 55.803 -0.445 0.000 0.926 93 Q CB -0.277 28.119 28.738 -0.570 0.000 0.992 93 Q HN 0.909 nan 8.270 nan 0.000 0.506 94 Y N 0.569 120.867 120.300 -0.003 0.000 2.571 94 Y HA 0.400 4.950 4.550 0.000 0.000 0.275 94 Y C 0.369 176.267 175.900 -0.003 0.000 1.179 94 Y CA -0.981 57.118 58.100 -0.003 0.000 1.242 94 Y CB 0.331 38.789 38.460 -0.004 0.000 1.126 94 Y HN 0.025 nan 8.280 nan 0.000 0.524 95 I N 0.837 121.452 120.570 0.075 0.000 2.519 95 I HA -0.001 4.170 4.170 0.000 0.000 0.287 95 I C 0.692 176.835 176.117 0.042 0.000 1.047 95 I CA -0.116 61.216 61.300 0.054 0.000 1.381 95 I CB 0.745 38.758 38.000 0.023 0.000 1.417 95 I HN 0.188 nan 8.210 nan 0.000 0.540 96 N N 5.210 123.934 118.700 0.040 0.000 2.406 96 N HA -0.018 4.722 4.740 0.000 0.000 0.265 96 N C 0.808 176.328 175.510 0.018 0.000 1.203 96 N CA -0.130 52.938 53.050 0.029 0.000 0.945 96 N CB 0.537 39.040 38.487 0.027 0.000 1.165 96 N HN 0.604 nan 8.380 nan 0.000 0.485 97 E N 2.085 122.292 120.200 0.012 0.000 2.209 97 E HA -0.274 4.077 4.350 0.000 0.000 0.196 97 E C 1.244 177.848 176.600 0.007 0.000 0.993 97 E CA 0.942 57.345 56.400 0.006 0.000 0.819 97 E CB 0.169 29.869 29.700 0.001 0.000 0.745 97 E HN 0.724 nan 8.360 nan 0.000 0.477 98 E N 0.929 121.135 120.200 0.009 0.000 2.085 98 E HA -0.228 4.122 4.350 0.000 0.000 0.194 98 E C 1.338 177.943 176.600 0.008 0.000 0.994 98 E CA 1.303 57.708 56.400 0.008 0.000 0.801 98 E CB 0.148 29.854 29.700 0.009 0.000 0.743 98 E HN 0.275 nan 8.360 nan 0.000 0.453 99 E N -0.036 120.170 120.200 0.010 0.000 2.481 99 E HA 0.049 4.400 4.350 0.000 0.000 0.195 99 E C 0.209 176.814 176.600 0.009 0.000 1.047 99 E CA -0.125 56.281 56.400 0.010 0.000 0.867 99 E CB 0.266 29.973 29.700 0.011 0.000 0.858 99 E HN 0.217 nan 8.360 nan 0.000 0.513 100 L N 3.123 124.352 121.223 0.009 0.000 2.401 100 L HA 0.187 4.527 4.340 0.000 0.000 0.283 100 L C -0.315 176.559 176.870 0.008 0.000 1.151 100 L CA 0.067 54.913 54.840 0.008 0.000 0.942 100 L CB -0.278 41.785 42.059 0.006 0.000 1.283 100 L HN 0.067 nan 8.230 nan 0.000 0.442 101 K N 3.501 123.906 120.400 0.008 0.000 2.555 101 K HA 0.607 4.927 4.320 0.000 0.000 0.279 101 K C -2.997 173.608 176.600 0.009 0.000 0.986 101 K CA -2.061 54.230 56.287 0.008 0.000 0.880 101 K CB 1.239 33.742 32.500 0.007 0.000 1.474 101 K HN -0.060 nan 8.250 nan 0.000 0.433 102 P HA -0.033 nan 4.420 nan 0.000 0.261 102 P C 0.622 177.927 177.300 0.009 0.000 1.173 102 P CA 1.951 65.057 63.100 0.009 0.000 0.760 102 P CB 0.384 32.089 31.700 0.007 0.000 0.783 103 G N 1.916 110.722 108.800 0.011 0.000 2.253 103 G HA2 -0.234 3.727 3.960 0.000 0.000 0.251 103 G HA3 -0.234 3.727 3.960 0.000 0.000 0.251 103 G C 0.492 175.398 174.900 0.011 0.000 0.998 103 G CA 0.011 45.117 45.100 0.010 0.000 0.621 103 G HN 0.863 nan 8.290 nan 0.000 0.524 104 A N 0.389 123.216 122.820 0.011 0.000 2.498 104 A HA 0.573 4.893 4.320 0.000 0.000 0.239 104 A C 0.755 178.347 177.584 0.012 0.000 1.068 104 A CA 0.965 53.008 52.037 0.011 0.000 0.766 104 A CB 0.166 19.173 19.000 0.011 0.000 1.003 104 A HN 0.790 nan 8.150 nan 0.000 0.497 105 R N 1.202 121.709 120.500 0.011 0.000 2.349 105 R HA 0.522 4.863 4.340 0.000 0.000 0.299 105 R C -0.628 175.679 176.300 0.011 0.000 1.027 105 R CA -0.220 55.887 56.100 0.011 0.000 0.958 105 R CB 0.748 31.054 30.300 0.010 0.000 1.047 105 R HN 0.762 nan 8.270 nan 0.000 0.468 106 V N 0.442 120.362 119.914 0.011 0.000 2.962 106 V HA 0.849 4.970 4.120 0.000 0.000 0.313 106 V C -0.736 175.360 176.094 0.003 0.000 1.099 106 V CA -1.188 61.117 62.300 0.008 0.000 0.971 106 V CB 1.838 33.667 31.823 0.009 0.000 1.028 106 V HN 0.863 nan 8.190 nan 0.000 0.430 107 A N 4.210 127.030 122.820 0.000 0.000 2.271 107 A HA 0.866 5.186 4.320 0.000 0.000 0.317 107 A C -0.614 176.962 177.584 -0.013 0.000 1.245 107 A CA -0.582 51.452 52.037 -0.006 0.000 0.857 107 A CB 0.371 19.369 19.000 -0.003 0.000 1.175 107 A HN 0.932 nan 8.150 nan 0.000 0.512 108 L N 2.819 124.027 121.223 -0.025 0.000 2.346 108 L HA 0.378 4.719 4.340 0.000 0.000 0.276 108 L C 0.555 177.393 176.870 -0.053 0.000 1.006 108 L CA -0.970 53.843 54.840 -0.045 0.000 0.817 108 L CB 1.512 43.532 42.059 -0.066 0.000 1.272 108 L HN 0.804 nan 8.230 nan 0.000 0.421 109 N N 2.324 120.991 118.700 -0.055 0.000 2.357 109 N HA -0.098 4.642 4.740 0.000 0.000 0.257 109 N C 0.583 176.044 175.510 -0.083 0.000 1.250 109 N CA 0.523 53.539 53.050 -0.057 0.000 0.862 109 N CB 1.172 39.628 38.487 -0.051 0.000 1.066 109 N HN 0.738 nan 8.380 nan 0.000 0.468 110 Q N 2.077 121.835 119.800 -0.070 0.000 2.167 110 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 110 Q C 1.013 176.954 176.000 -0.098 0.000 0.970 110 Q CA 1.398 57.153 55.803 -0.080 0.000 0.855 110 Q CB 0.278 28.985 28.738 -0.052 0.000 0.911 110 Q HN 0.635 nan 8.270 nan 0.000 0.438 111 Q N -1.147 118.605 119.800 -0.081 0.000 2.089 111 Q HA -0.053 4.288 4.340 0.000 0.000 0.195 111 Q C 1.877 177.815 176.000 -0.103 0.000 0.963 111 Q CA 1.894 57.651 55.803 -0.077 0.000 0.834 111 Q CB 0.153 28.861 28.738 -0.050 0.000 0.906 111 Q HN 0.476 nan 8.270 nan 0.000 0.452 112 T N -2.932 111.559 114.554 -0.105 0.000 3.022 112 T HA 0.245 4.595 4.350 0.000 0.000 0.250 112 T C 0.805 175.406 174.700 -0.165 0.000 1.060 112 T CA -0.083 61.953 62.100 -0.107 0.000 1.013 112 T CB 0.096 68.926 68.868 -0.064 0.000 0.982 112 T HN 0.219 nan 8.240 nan 0.000 0.508 113 L N -0.267 120.834 121.223 -0.204 0.000 4.367 113 L HA -0.208 4.132 4.340 0.000 0.000 0.424 113 L C 0.989 177.788 176.870 -0.119 0.000 1.152 113 L CA 0.038 54.742 54.840 -0.226 0.000 0.974 113 L CB -2.650 39.135 42.059 -0.456 0.000 2.012 113 L HN 0.574 nan 8.230 nan 0.000 0.922 114 A N 0.490 123.262 122.820 -0.081 0.000 2.561 114 A HA 0.365 4.685 4.320 0.000 0.000 0.234 114 A C 0.494 178.057 177.584 -0.034 0.000 1.055 114 A CA 0.086 52.096 52.037 -0.044 0.000 0.756 114 A CB 0.052 19.031 19.000 -0.035 0.000 0.986 114 A HN 0.302 nan 8.150 nan 0.000 0.505 115 I N 3.419 123.977 120.570 -0.020 0.000 2.436 115 I HA 0.046 4.216 4.170 0.000 0.000 0.289 115 I C 0.949 177.064 176.117 -0.003 0.000 1.083 115 I CA -0.173 61.121 61.300 -0.010 0.000 1.372 115 I CB 0.905 38.903 38.000 -0.002 0.000 1.408 115 I HN 0.470 nan 8.210 nan 0.000 0.516 116 V N 5.866 125.780 119.914 0.000 0.000 2.575 116 V HA 0.038 4.158 4.120 0.000 0.000 0.242 116 V C 0.534 176.643 176.094 0.025 0.000 1.045 116 V CA 1.069 63.377 62.300 0.014 0.000 1.065 116 V CB -0.321 31.506 31.823 0.006 0.000 0.717 116 V HN 0.795 nan 8.190 nan 0.000 0.467 117 N N -1.844 116.866 118.700 0.017 0.000 2.331 117 N HA 0.472 5.212 4.740 0.000 0.000 0.280 117 N C -1.311 174.208 175.510 0.015 0.000 1.155 117 N CA -0.516 52.547 53.050 0.020 0.000 0.822 117 N CB 3.005 41.501 38.487 0.015 0.000 1.619 117 N HN -0.113 nan 8.380 nan 0.000 0.476 118 V N 2.206 122.130 119.914 0.017 0.000 2.583 118 V HA 0.283 4.404 4.120 0.000 0.000 0.287 118 V C -0.231 175.869 176.094 0.011 0.000 1.051 118 V CA -0.299 62.009 62.300 0.013 0.000 1.010 118 V CB 0.704 32.535 31.823 0.014 0.000 0.988 118 V HN 0.429 nan 8.190 nan 0.000 0.478 119 L N 6.842 128.070 121.223 0.009 0.000 2.344 119 L HA 0.638 4.979 4.340 0.000 0.000 0.272 119 L C -1.570 175.305 176.870 0.007 0.000 1.035 119 L CA -2.020 52.824 54.840 0.007 0.000 0.807 119 L CB 0.996 43.058 42.059 0.006 0.000 1.237 119 L HN 0.495 nan 8.230 nan 0.000 0.442 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.103 63.100 0.006 0.000 0.800 120 P CB 0.000 31.703 31.700 0.005 0.000 0.726