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 1mho_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELEKAVVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DSDGDGECDF QEFMAFVAMI TTACHEFF 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 0.000 174.611 174.600 0.018 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 E N 0.286 120.496 120.200 0.017 0.000 2.077 2 E HA -0.059 4.280 4.350 -0.019 0.000 0.193 2 E C 1.714 178.327 176.600 0.023 0.000 0.989 2 E CA 1.184 57.596 56.400 0.019 0.000 0.800 2 E CB -0.275 29.434 29.700 0.014 0.000 0.746 2 E HN 0.572 nan 8.360 nan 0.000 0.452 3 L N 0.757 121.991 121.223 0.020 0.000 2.017 3 L HA -0.207 4.122 4.340 -0.019 0.000 0.208 3 L C 2.230 179.118 176.870 0.030 0.000 1.073 3 L CA 1.460 56.313 54.840 0.022 0.000 0.745 3 L CB -0.178 41.890 42.059 0.016 0.000 0.894 3 L HN 0.139 nan 8.230 nan 0.000 0.432 4 E N -0.328 119.889 120.200 0.029 0.000 2.110 4 E HA -0.258 4.081 4.350 -0.019 0.000 0.193 4 E C 2.136 178.762 176.600 0.043 0.000 0.988 4 E CA 1.230 57.651 56.400 0.034 0.000 0.804 4 E CB 0.107 29.823 29.700 0.028 0.000 0.745 4 E HN 0.405 nan 8.360 nan 0.000 0.458 5 K N 0.157 120.581 120.400 0.040 0.000 2.097 5 K HA -0.049 4.260 4.320 -0.019 0.000 0.205 5 K C 2.052 178.687 176.600 0.058 0.000 1.050 5 K CA 0.951 57.265 56.287 0.046 0.000 0.938 5 K CB 0.009 32.531 32.500 0.037 0.000 0.718 5 K HN 0.041 nan 8.250 nan 0.000 0.442 6 A N 0.745 123.598 122.820 0.055 0.000 1.930 6 A HA -0.086 4.223 4.320 -0.019 0.000 0.217 6 A C 2.278 179.914 177.584 0.087 0.000 1.175 6 A CA 1.080 53.157 52.037 0.066 0.000 0.627 6 A CB -0.482 18.549 19.000 0.051 0.000 0.815 6 A HN 0.054 nan 8.150 nan 0.000 0.443 7 V N 0.120 120.083 119.914 0.082 0.000 2.295 7 V HA -0.244 3.865 4.120 -0.019 0.000 0.246 7 V C 2.755 178.929 176.094 0.132 0.000 1.049 7 V CA 2.120 64.483 62.300 0.105 0.000 1.024 7 V CB -0.687 31.187 31.823 0.084 0.000 0.648 7 V HN 0.605 nan 8.190 nan 0.000 0.447 8 V N -0.280 119.698 119.914 0.106 0.000 2.548 8 V HA -0.073 4.036 4.120 -0.019 0.000 0.249 8 V C 2.389 178.569 176.094 0.142 0.000 1.055 8 V CA 1.929 64.297 62.300 0.113 0.000 1.065 8 V CB -0.785 31.087 31.823 0.080 0.000 0.681 8 V HN 0.387 nan 8.190 nan 0.000 0.462 9 A N 0.616 123.517 122.820 0.136 0.000 1.933 9 A HA -0.031 4.278 4.320 -0.019 0.000 0.218 9 A C 2.215 179.933 177.584 0.223 0.000 1.175 9 A CA 2.085 54.213 52.037 0.152 0.000 0.628 9 A CB -0.644 18.430 19.000 0.122 0.000 0.814 9 A HN 0.624 nan 8.150 nan 0.000 0.444 10 L N -0.681 120.696 121.223 0.257 0.000 2.017 10 L HA -0.186 4.143 4.340 -0.019 0.000 0.208 10 L C 2.490 179.675 176.870 0.526 0.000 1.073 10 L CA 1.390 56.462 54.840 0.387 0.000 0.745 10 L CB -0.569 41.687 42.059 0.328 0.000 0.894 10 L HN 0.375 nan 8.230 nan 0.000 0.432 11 I N -0.143 120.678 120.570 0.418 0.000 2.252 11 I HA -0.289 3.870 4.170 -0.019 0.000 0.245 11 I C 2.258 178.584 176.117 0.349 0.000 1.102 11 I CA 1.442 62.961 61.300 0.365 0.000 1.385 11 I CB -0.355 37.752 38.000 0.177 0.000 1.064 11 I HN 0.287 nan 8.210 nan 0.000 0.414 12 D N 0.804 121.365 120.400 0.267 0.000 2.097 12 D HA -0.155 4.474 4.640 -0.019 0.000 0.195 12 D C 2.164 178.601 176.300 0.228 0.000 0.989 12 D CA 1.306 55.438 54.000 0.220 0.000 0.827 12 D CB 0.059 40.953 40.800 0.158 0.000 0.966 12 D HN 0.057 nan 8.370 nan 0.000 0.456 13 V N 0.119 120.187 119.914 0.256 0.000 2.307 13 V HA -0.171 3.938 4.120 -0.019 0.000 0.245 13 V C 2.216 178.443 176.094 0.222 0.000 1.045 13 V CA 1.702 64.165 62.300 0.271 0.000 1.024 13 V CB -0.761 31.240 31.823 0.297 0.000 0.651 13 V HN 0.254 nan 8.190 nan 0.000 0.449 14 F N 0.839 120.774 119.950 -0.025 0.000 2.126 14 F HA -0.239 4.283 4.527 -0.009 0.000 0.299 14 F C 2.338 178.011 175.800 -0.213 0.000 1.096 14 F CA 2.299 60.094 58.000 -0.343 0.000 1.255 14 F CB -0.421 38.363 39.000 -0.360 0.000 0.997 14 F HN 0.261 nan 8.300 nan 0.000 0.479 15 H N -0.681 118.474 119.070 0.141 0.000 2.423 15 H HA -0.114 4.432 4.556 -0.016 0.000 0.297 15 H C 2.227 177.484 175.328 -0.118 0.000 1.075 15 H CA 1.330 57.376 56.048 -0.003 0.000 1.342 15 H CB -0.013 29.797 29.762 0.079 0.000 1.395 15 H HN 0.284 nan 8.280 nan 0.000 0.530 16 Q N -0.207 119.594 119.800 0.001 0.000 2.135 16 Q HA -0.182 4.147 4.340 -0.019 0.000 0.204 16 Q C 1.357 177.100 176.000 -0.428 0.000 0.981 16 Q CA 1.495 57.189 55.803 -0.181 0.000 0.856 16 Q CB -0.129 28.494 28.738 -0.191 0.000 0.902 16 Q HN 0.646 nan 8.270 nan 0.000 0.425 17 Y N 0.059 120.233 120.300 -0.211 0.000 2.436 17 Y HA -0.040 4.500 4.550 -0.018 0.000 0.288 17 Y C 2.685 178.390 175.900 -0.324 0.000 1.112 17 Y CA 0.947 58.901 58.100 -0.243 0.000 1.220 17 Y CB -0.024 38.288 38.460 -0.246 0.000 1.073 17 Y HN 0.143 nan 8.280 nan 0.000 0.552 18 S N -1.043 114.414 115.700 -0.406 0.000 2.428 18 S HA -0.022 4.436 4.470 -0.019 0.000 0.230 18 S C 2.040 176.507 174.600 -0.222 0.000 1.014 18 S CA 0.888 58.822 58.200 -0.443 0.000 0.957 18 S CB -0.700 61.990 63.200 -0.850 0.000 0.784 18 S HN 0.359 nan 8.310 nan 0.000 0.499 19 G N 0.877 109.573 108.800 -0.172 0.000 3.088 19 G HA2 0.159 4.108 3.960 -0.019 0.000 0.212 19 G HA3 0.159 4.108 3.960 -0.019 0.000 0.212 19 G C 1.397 176.224 174.900 -0.122 0.000 1.173 19 G CA -0.426 44.595 45.100 -0.131 0.000 0.779 19 G HN 0.481 nan 8.290 nan 0.000 0.540 20 R N 0.059 120.482 120.500 -0.128 0.000 2.062 20 R HA 0.116 4.444 4.340 -0.019 0.000 0.229 20 R C 0.310 176.564 176.300 -0.076 0.000 1.128 20 R CA 0.920 56.955 56.100 -0.108 0.000 0.960 20 R CB 0.068 30.301 30.300 -0.111 0.000 0.855 20 R HN 0.375 nan 8.270 nan 0.000 0.432 21 E N -1.397 118.763 120.200 -0.066 0.000 2.393 21 E HA 0.400 4.739 4.350 -0.019 0.000 0.273 21 E C -0.121 176.455 176.600 -0.040 0.000 0.918 21 E CA -0.430 55.942 56.400 -0.046 0.000 0.773 21 E CB 1.983 31.663 29.700 -0.034 0.000 1.275 21 E HN 0.190 nan 8.360 nan 0.000 0.451 22 G N 2.256 111.039 108.800 -0.028 0.000 2.652 22 G HA2 -0.341 3.607 3.960 -0.019 0.000 0.318 22 G HA3 -0.341 3.607 3.960 -0.019 0.000 0.318 22 G C -0.052 174.838 174.900 -0.015 0.000 1.295 22 G CA 0.431 45.522 45.100 -0.015 0.000 0.999 22 G HN 0.710 nan 8.290 nan 0.000 0.548 23 D N 1.201 121.604 120.400 0.004 0.000 2.520 23 D HA 0.079 4.708 4.640 -0.019 0.000 0.243 23 D C 1.598 177.886 176.300 -0.020 0.000 1.160 23 D CA 0.047 54.061 54.000 0.023 0.000 0.877 23 D CB 0.589 41.428 40.800 0.065 0.000 1.150 23 D HN 0.313 nan 8.370 nan 0.000 0.494 24 K N 2.844 123.193 120.400 -0.085 0.000 2.486 24 K HA -0.070 4.239 4.320 -0.019 0.000 0.194 24 K C 0.749 177.177 176.600 -0.287 0.000 1.033 24 K CA 0.651 56.807 56.287 -0.218 0.000 1.004 24 K CB 0.124 32.418 32.500 -0.344 0.000 0.798 24 K HN 0.588 nan 8.250 nan 0.000 0.495 25 H N -0.036 119.126 119.070 0.153 0.000 2.674 25 H HA 0.297 4.841 4.556 -0.020 0.000 0.274 25 H C -0.245 175.279 175.328 0.326 0.000 1.121 25 H CA -0.068 56.157 56.048 0.297 0.000 1.132 25 H CB 0.882 30.806 29.762 0.271 0.000 1.606 25 H HN -0.010 nan 8.280 nan 0.000 0.558 26 K N 0.999 121.528 120.400 0.216 0.000 2.512 26 K HA 0.475 4.784 4.320 -0.019 0.000 0.263 26 K C -0.930 175.665 176.600 -0.008 0.000 0.966 26 K CA -0.816 55.594 56.287 0.205 0.000 0.851 26 K CB 2.914 35.519 32.500 0.174 0.000 1.395 26 K HN -0.091 nan 8.250 nan 0.000 0.440 27 L N 2.952 124.175 121.223 -0.000 0.000 2.265 27 L HA 0.362 4.691 4.340 -0.019 0.000 0.289 27 L C 0.047 176.907 176.870 -0.016 0.000 1.033 27 L CA -0.631 54.165 54.840 -0.073 0.000 0.814 27 L CB 0.866 42.875 42.059 -0.084 0.000 1.203 27 L HN 0.577 nan 8.230 nan 0.000 0.423 28 K N 2.253 122.638 120.400 -0.025 0.000 2.148 28 K HA 0.419 4.728 4.320 -0.019 0.000 0.239 28 K C 0.461 177.047 176.600 -0.022 0.000 1.018 28 K CA -0.860 55.419 56.287 -0.013 0.000 0.923 28 K CB 1.203 33.697 32.500 -0.010 0.000 1.117 28 K HN 0.241 nan 8.250 nan 0.000 0.477 29 K N 0.337 120.726 120.400 -0.020 0.000 2.059 29 K HA -0.221 4.087 4.320 -0.019 0.000 0.212 29 K C 2.198 178.784 176.600 -0.023 0.000 1.050 29 K CA 2.422 58.693 56.287 -0.026 0.000 0.927 29 K CB -0.375 32.112 32.500 -0.021 0.000 0.714 29 K HN 0.767 nan 8.250 nan 0.000 0.447 30 S N 0.867 116.559 115.700 -0.014 0.000 2.406 30 S HA -0.122 4.337 4.470 -0.019 0.000 0.228 30 S C 1.827 176.431 174.600 0.007 0.000 1.020 30 S CA 0.903 59.100 58.200 -0.005 0.000 0.965 30 S CB -0.148 63.051 63.200 -0.002 0.000 0.798 30 S HN 0.298 nan 8.310 nan 0.000 0.488 31 E N 1.107 121.310 120.200 0.005 0.000 2.072 31 E HA 0.031 4.370 4.350 -0.019 0.000 0.191 31 E C 2.077 178.680 176.600 0.004 0.000 0.985 31 E CA 0.902 57.328 56.400 0.043 0.000 0.801 31 E CB -0.260 29.440 29.700 -0.001 0.000 0.750 31 E HN 0.404 nan 8.360 nan 0.000 0.452 32 L N 1.344 122.538 121.223 -0.049 0.000 2.046 32 L HA -0.216 4.113 4.340 -0.019 0.000 0.208 32 L C 2.546 179.359 176.870 -0.095 0.000 1.077 32 L CA 1.463 56.247 54.840 -0.093 0.000 0.747 32 L CB -0.223 41.778 42.059 -0.098 0.000 0.896 32 L HN 0.084 nan 8.230 nan 0.000 0.432 33 K N -0.331 120.034 120.400 -0.059 0.000 2.063 33 K HA -0.225 4.084 4.320 -0.019 0.000 0.208 33 K C 1.836 178.409 176.600 -0.044 0.000 1.048 33 K CA 1.606 57.867 56.287 -0.044 0.000 0.928 33 K CB 0.053 32.540 32.500 -0.023 0.000 0.713 33 K HN 0.299 nan 8.250 nan 0.000 0.442 34 E N 0.939 121.128 120.200 -0.019 0.000 2.152 34 E HA -0.159 4.180 4.350 -0.019 0.000 0.192 34 E C 2.048 178.552 176.600 -0.159 0.000 0.983 34 E CA 0.593 57.007 56.400 0.022 0.000 0.818 34 E CB -0.203 29.605 29.700 0.180 0.000 0.758 34 E HN 0.397 nan 8.360 nan 0.000 0.467 35 L N 0.706 121.661 121.223 -0.446 0.000 2.017 35 L HA -0.166 4.163 4.340 -0.019 0.000 0.208 35 L C 2.333 179.006 176.870 -0.327 0.000 1.073 35 L CA 1.104 55.397 54.840 -0.912 0.000 0.745 35 L CB -0.192 41.359 42.059 -0.846 0.000 0.894 35 L HN 0.040 nan 8.230 nan 0.000 0.432 36 I N 0.263 120.756 120.570 -0.129 0.000 2.127 36 I HA -0.379 3.780 4.170 -0.019 0.000 0.241 36 I C 2.087 178.188 176.117 -0.026 0.000 1.075 36 I CA 2.240 63.538 61.300 -0.003 0.000 1.334 36 I CB -0.528 37.499 38.000 0.045 0.000 1.040 36 I HN 0.404 nan 8.210 nan 0.000 0.405 37 N N 0.394 119.069 118.700 -0.041 0.000 2.216 37 N HA -0.131 4.598 4.740 -0.019 0.000 0.183 37 N C 1.469 176.958 175.510 -0.034 0.000 1.017 37 N CA 0.917 53.949 53.050 -0.031 0.000 0.861 37 N CB -0.037 38.439 38.487 -0.017 0.000 0.986 37 N HN 0.339 nan 8.380 nan 0.000 0.428 38 N N 0.580 119.265 118.700 -0.026 0.000 2.333 38 N HA -0.030 4.699 4.740 -0.019 0.000 0.178 38 N C 0.897 176.406 175.510 -0.001 0.000 1.018 38 N CA 0.888 53.946 53.050 0.013 0.000 0.882 38 N CB 0.171 38.725 38.487 0.111 0.000 0.984 38 N HN 0.256 nan 8.380 nan 0.000 0.434 39 E N -0.255 119.921 120.200 -0.041 0.000 2.490 39 E HA 0.233 4.572 4.350 -0.019 0.000 0.209 39 E C 0.526 177.100 176.600 -0.042 0.000 0.971 39 E CA 0.071 56.461 56.400 -0.017 0.000 0.988 39 E CB 0.870 30.564 29.700 -0.010 0.000 1.029 39 E HN 0.260 nan 8.360 nan 0.000 0.496 40 L N 1.726 122.920 121.223 -0.049 0.000 3.218 40 L HA 0.155 4.484 4.340 -0.019 0.000 0.279 40 L C 1.497 178.309 176.870 -0.096 0.000 1.287 40 L CA -0.001 54.799 54.840 -0.065 0.000 1.024 40 L CB 0.359 42.449 42.059 0.050 0.000 1.409 40 L HN -0.049 nan 8.230 nan 0.000 0.580 41 S N -2.396 113.203 115.700 -0.168 0.000 2.447 41 S HA -0.156 4.303 4.470 -0.019 0.000 0.233 41 S C 1.459 175.837 174.600 -0.371 0.000 1.006 41 S CA 0.891 58.937 58.200 -0.258 0.000 0.957 41 S CB -0.341 62.669 63.200 -0.317 0.000 0.773 41 S HN 0.556 nan 8.310 nan 0.000 0.507 42 H N -0.495 118.471 119.070 -0.172 0.000 2.525 42 H HA 0.323 4.867 4.556 -0.020 0.000 0.275 42 H C 0.903 176.290 175.328 0.098 0.000 0.984 42 H CA 1.006 56.990 56.048 -0.108 0.000 1.264 42 H CB 0.008 29.645 29.762 -0.210 0.000 1.432 42 H HN 0.407 nan 8.280 nan 0.000 0.549 43 F N -0.369 119.615 119.950 0.056 0.000 2.500 43 F HA 0.314 4.829 4.527 -0.019 0.000 0.285 43 F C 0.542 176.323 175.800 -0.032 0.000 1.088 43 F CA -0.119 57.879 58.000 -0.005 0.000 1.432 43 F CB 0.018 39.012 39.000 -0.011 0.000 1.131 43 F HN -0.074 nan 8.300 nan 0.000 0.582 44 L N 0.097 121.417 121.223 0.161 0.000 2.333 44 L HA 0.356 4.685 4.340 -0.019 0.000 0.269 44 L C 0.072 176.965 176.870 0.039 0.000 1.010 44 L CA -0.875 54.021 54.840 0.093 0.000 0.818 44 L CB 2.141 44.271 42.059 0.118 0.000 1.306 44 L HN -0.163 nan 8.230 nan 0.000 0.430 45 E N 1.350 121.567 120.200 0.029 0.000 2.373 45 E HA 0.008 4.347 4.350 -0.019 0.000 0.267 45 E C -0.376 176.227 176.600 0.005 0.000 1.032 45 E CA -0.052 56.353 56.400 0.008 0.000 0.889 45 E CB 0.832 30.537 29.700 0.008 0.000 0.984 45 E HN 0.398 nan 8.360 nan 0.000 0.425 46 E N 2.993 123.187 120.200 -0.010 0.000 2.529 46 E HA -0.082 4.257 4.350 -0.019 0.000 0.259 46 E C -0.676 175.921 176.600 -0.004 0.000 0.966 46 E CA 0.024 56.417 56.400 -0.013 0.000 0.937 46 E CB 0.448 30.136 29.700 -0.020 0.000 0.923 46 E HN 0.355 nan 8.360 nan 0.000 0.468 47 I N 5.670 126.238 120.570 -0.003 0.000 2.325 47 I HA 0.070 4.229 4.170 -0.019 0.000 0.291 47 I C 0.866 176.979 176.117 -0.006 0.000 1.019 47 I CA 0.046 61.344 61.300 -0.003 0.000 1.302 47 I CB 0.954 38.950 38.000 -0.006 0.000 1.401 47 I HN 0.605 nan 8.210 nan 0.000 0.485 48 K N 3.336 123.734 120.400 -0.005 0.000 2.474 48 K HA 0.188 4.497 4.320 -0.019 0.000 0.202 48 K C 0.008 176.605 176.600 -0.004 0.000 1.248 48 K CA -0.056 56.228 56.287 -0.005 0.000 0.946 48 K CB 0.662 33.160 32.500 -0.004 0.000 1.102 48 K HN 0.434 nan 8.250 nan 0.000 0.541 49 E N 1.531 121.728 120.200 -0.004 0.000 2.249 49 E HA 0.015 4.354 4.350 -0.019 0.000 0.280 49 E C 0.375 176.971 176.600 -0.006 0.000 1.016 49 E CA 0.014 56.412 56.400 -0.004 0.000 0.830 49 E CB 1.876 31.575 29.700 -0.003 0.000 1.081 49 E HN 0.021 nan 8.360 nan 0.000 0.395 50 Q N 3.147 122.944 119.800 -0.006 0.000 2.135 50 Q HA -0.252 4.077 4.340 -0.019 0.000 0.204 50 Q C 1.696 177.691 176.000 -0.008 0.000 0.981 50 Q CA 2.427 58.225 55.803 -0.007 0.000 0.856 50 Q CB -0.044 28.690 28.738 -0.006 0.000 0.902 50 Q HN 0.706 nan 8.270 nan 0.000 0.425 51 E N -1.240 118.956 120.200 -0.006 0.000 2.153 51 E HA -0.156 4.183 4.350 -0.019 0.000 0.194 51 E C 1.629 178.224 176.600 -0.008 0.000 0.988 51 E CA 1.524 57.920 56.400 -0.006 0.000 0.811 51 E CB -0.215 29.482 29.700 -0.004 0.000 0.746 51 E HN 0.267 nan 8.360 nan 0.000 0.466 52 V N 1.115 121.024 119.914 -0.007 0.000 2.407 52 V HA -0.190 3.918 4.120 -0.019 0.000 0.245 52 V C 2.505 178.589 176.094 -0.016 0.000 1.041 52 V CA 1.314 63.609 62.300 -0.008 0.000 1.040 52 V CB 0.007 31.828 31.823 -0.004 0.000 0.671 52 V HN 0.242 nan 8.190 nan 0.000 0.455 53 V N 0.353 120.255 119.914 -0.019 0.000 2.282 53 V HA -0.304 3.805 4.120 -0.019 0.000 0.249 53 V C 2.289 178.365 176.094 -0.031 0.000 1.057 53 V CA 2.310 64.592 62.300 -0.029 0.000 1.032 53 V CB -0.863 30.945 31.823 -0.026 0.000 0.645 53 V HN 0.508 nan 8.190 nan 0.000 0.447 54 D N -0.033 120.354 120.400 -0.021 0.000 2.123 54 D HA -0.180 4.449 4.640 -0.019 0.000 0.196 54 D C 2.166 178.453 176.300 -0.021 0.000 0.992 54 D CA 1.650 55.638 54.000 -0.019 0.000 0.833 54 D CB -0.250 40.542 40.800 -0.012 0.000 0.954 54 D HN 0.395 nan 8.370 nan 0.000 0.455 55 K N 0.876 121.265 120.400 -0.018 0.000 2.026 55 K HA -0.073 4.236 4.320 -0.019 0.000 0.208 55 K C 1.937 178.522 176.600 -0.025 0.000 1.048 55 K CA 0.844 57.121 56.287 -0.015 0.000 0.929 55 K CB -0.605 31.890 32.500 -0.008 0.000 0.713 55 K HN -0.044 nan 8.250 nan 0.000 0.439 56 V N 1.047 120.937 119.914 -0.039 0.000 2.287 56 V HA -0.284 3.824 4.120 -0.019 0.000 0.248 56 V C 2.461 178.499 176.094 -0.093 0.000 1.053 56 V CA 2.233 64.490 62.300 -0.072 0.000 1.027 56 V CB -0.538 31.223 31.823 -0.103 0.000 0.646 56 V HN 0.484 nan 8.190 nan 0.000 0.447 57 M N 0.222 119.776 119.600 -0.077 0.000 2.117 57 M HA -0.182 4.287 4.480 -0.019 0.000 0.262 57 M C 2.080 178.356 176.300 -0.040 0.000 1.065 57 M CA 2.171 57.432 55.300 -0.066 0.000 1.114 57 M CB -0.589 31.984 32.600 -0.045 0.000 1.361 57 M HN 0.404 nan 8.290 nan 0.000 0.408 58 E N -1.144 119.040 120.200 -0.027 0.000 2.058 58 E HA -0.213 4.126 4.350 -0.019 0.000 0.194 58 E C 1.633 178.225 176.600 -0.012 0.000 0.997 58 E CA 2.053 58.444 56.400 -0.014 0.000 0.801 58 E CB -0.161 29.532 29.700 -0.010 0.000 0.746 58 E HN 0.588 nan 8.360 nan 0.000 0.450 59 T N 1.179 115.723 114.554 -0.017 0.000 2.684 59 T HA -0.137 4.202 4.350 -0.019 0.000 0.267 59 T C 1.796 176.491 174.700 -0.009 0.000 1.036 59 T CA 1.331 63.427 62.100 -0.008 0.000 1.148 59 T CB -0.126 68.740 68.868 -0.004 0.000 0.863 59 T HN 0.179 nan 8.240 nan 0.000 0.436 60 L N 0.464 121.667 121.223 -0.033 0.000 2.240 60 L HA 0.117 4.446 4.340 -0.019 0.000 0.211 60 L C 0.986 177.855 176.870 -0.002 0.000 1.106 60 L CA 0.396 55.222 54.840 -0.024 0.000 0.793 60 L CB -0.340 41.665 42.059 -0.090 0.000 0.927 60 L HN 0.144 nan 8.230 nan 0.000 0.446 61 D N -0.083 120.315 120.400 -0.003 0.000 2.416 61 D HA 0.042 4.671 4.640 -0.019 0.000 0.240 61 D C 1.038 177.346 176.300 0.014 0.000 1.250 61 D CA 0.195 54.201 54.000 0.011 0.000 0.967 61 D CB 0.969 41.775 40.800 0.009 0.000 1.059 61 D HN -0.100 nan 8.370 nan 0.000 0.512 62 S N 2.199 117.910 115.700 0.018 0.000 2.395 62 S HA -0.127 4.332 4.470 -0.019 0.000 0.225 62 S C 1.166 175.777 174.600 0.018 0.000 1.027 62 S CA 0.803 59.013 58.200 0.016 0.000 0.965 62 S CB 0.009 63.219 63.200 0.017 0.000 0.812 62 S HN 0.704 nan 8.310 nan 0.000 0.482 63 D N 0.610 121.024 120.400 0.024 0.000 2.328 63 D HA 0.191 4.820 4.640 -0.019 0.000 0.226 63 D C 1.125 177.438 176.300 0.022 0.000 1.066 63 D CA 0.520 54.534 54.000 0.023 0.000 0.861 63 D CB -0.892 39.925 40.800 0.029 0.000 0.912 63 D HN 0.295 nan 8.370 nan 0.000 0.521 64 G N 2.158 110.970 108.800 0.019 0.000 2.296 64 G HA2 -0.333 3.616 3.960 -0.019 0.000 0.282 64 G HA3 -0.333 3.616 3.960 -0.019 0.000 0.282 64 G C 0.444 175.355 174.900 0.018 0.000 1.014 64 G CA 0.670 45.780 45.100 0.016 0.000 0.812 64 G HN 0.581 nan 8.290 nan 0.000 0.508 65 D N -1.024 119.391 120.400 0.024 0.000 2.325 65 D HA 0.354 4.983 4.640 -0.019 0.000 0.225 65 D C 1.790 178.105 176.300 0.025 0.000 1.096 65 D CA 0.346 54.362 54.000 0.027 0.000 0.844 65 D CB -0.536 40.285 40.800 0.035 0.000 0.925 65 D HN 1.418 nan 8.370 nan 0.000 0.513 66 G N -0.365 108.447 108.800 0.020 0.000 2.184 66 G HA2 -0.288 3.661 3.960 -0.019 0.000 0.264 66 G HA3 -0.288 3.661 3.960 -0.019 0.000 0.264 66 G C 0.085 174.995 174.900 0.017 0.000 0.975 66 G CA 0.448 45.557 45.100 0.015 0.000 0.642 66 G HN 0.490 nan 8.290 nan 0.000 0.536 67 E N -1.253 118.966 120.200 0.032 0.000 2.359 67 E HA 0.516 4.855 4.350 -0.019 0.000 0.266 67 E C -0.715 175.924 176.600 0.064 0.000 0.920 67 E CA -0.634 55.791 56.400 0.042 0.000 0.788 67 E CB 2.217 31.951 29.700 0.057 0.000 1.279 67 E HN 0.239 nan 8.360 nan 0.000 0.438 68 C N 2.846 122.197 119.300 0.084 0.000 2.239 68 C HA 0.301 4.749 4.460 -0.019 0.000 0.325 68 C C -0.241 174.898 174.990 0.249 0.000 1.231 68 C CA -0.501 58.597 59.018 0.134 0.000 1.652 68 C CB -1.420 26.389 27.740 0.116 0.000 2.284 68 C HN 0.702 nan 8.230 nan 0.000 0.499 69 D N 2.910 123.444 120.400 0.223 0.000 2.506 69 D HA 0.142 4.770 4.640 -0.019 0.000 0.272 69 D C 0.704 177.097 176.300 0.155 0.000 1.214 69 D CA -0.832 53.334 54.000 0.277 0.000 1.067 69 D CB 0.130 41.041 40.800 0.186 0.000 1.117 69 D HN 0.392 nan 8.370 nan 0.000 0.578 70 F N -0.233 119.592 119.950 -0.208 0.000 2.234 70 F HA -0.114 4.409 4.527 -0.005 0.000 0.299 70 F C 2.205 177.897 175.800 -0.179 0.000 1.087 70 F CA 1.312 58.939 58.000 -0.621 0.000 1.340 70 F CB 0.000 38.590 39.000 -0.683 0.000 1.031 70 F HN 0.175 nan 8.300 nan 0.000 0.500 71 Q N 0.408 120.172 119.800 -0.060 0.000 2.084 71 Q HA -0.206 4.123 4.340 -0.019 0.000 0.202 71 Q C 2.122 178.066 176.000 -0.093 0.000 0.978 71 Q CA 1.944 57.699 55.803 -0.080 0.000 0.844 71 Q CB -0.413 28.331 28.738 0.011 0.000 0.898 71 Q HN 0.577 nan 8.270 nan 0.000 0.426 72 E N -0.134 120.058 120.200 -0.014 0.000 2.106 72 E HA -0.140 4.199 4.350 -0.019 0.000 0.192 72 E C 1.701 178.335 176.600 0.056 0.000 0.984 72 E CA 0.543 56.958 56.400 0.025 0.000 0.806 72 E CB -0.182 29.555 29.700 0.062 0.000 0.750 72 E HN 0.186 nan 8.360 nan 0.000 0.458 73 F N 1.334 121.224 119.950 -0.099 0.000 2.134 73 F HA -0.219 4.302 4.527 -0.009 0.000 0.299 73 F C 2.033 177.763 175.800 -0.116 0.000 1.097 73 F CA 1.262 59.237 58.000 -0.042 0.000 1.264 73 F CB -0.041 38.895 39.000 -0.107 0.000 1.001 73 F HN -0.037 nan 8.300 nan 0.000 0.479 74 M N 0.368 119.691 119.600 -0.462 0.000 2.159 74 M HA -0.123 4.345 4.480 -0.019 0.000 0.263 74 M C 2.499 178.629 176.300 -0.283 0.000 1.063 74 M CA 1.532 56.548 55.300 -0.474 0.000 1.110 74 M CB -1.980 30.379 32.600 -0.402 0.000 1.374 74 M HN 0.321 nan 8.290 nan 0.000 0.411 75 A N -0.579 122.149 122.820 -0.154 0.000 1.972 75 A HA -0.186 4.123 4.320 -0.019 0.000 0.219 75 A C 2.041 179.606 177.584 -0.032 0.000 1.169 75 A CA 1.177 53.169 52.037 -0.075 0.000 0.635 75 A CB -0.924 18.063 19.000 -0.022 0.000 0.810 75 A HN 0.432 nan 8.150 nan 0.000 0.446 76 F N 0.592 120.413 119.950 -0.216 0.000 2.163 76 F HA -0.074 4.434 4.527 -0.032 0.000 0.297 76 F C 2.155 177.808 175.800 -0.245 0.000 1.094 76 F CA 1.500 59.387 58.000 -0.189 0.000 1.290 76 F CB -0.444 38.461 39.000 -0.159 0.000 1.017 76 F HN 0.012 nan 8.300 nan 0.000 0.483 77 V N 0.637 120.239 119.914 -0.520 0.000 2.490 77 V HA -0.273 3.836 4.120 -0.019 0.000 0.250 77 V C 2.764 178.645 176.094 -0.355 0.000 1.061 77 V CA 1.626 63.589 62.300 -0.562 0.000 1.064 77 V CB -1.553 29.938 31.823 -0.552 0.000 0.670 77 V HN 0.467 nan 8.190 nan 0.000 0.461 78 A N -0.574 122.090 122.820 -0.260 0.000 1.902 78 A HA -0.245 4.064 4.320 -0.019 0.000 0.217 78 A C 2.227 179.719 177.584 -0.152 0.000 1.181 78 A CA 2.199 54.133 52.037 -0.171 0.000 0.623 78 A CB -0.456 18.468 19.000 -0.126 0.000 0.818 78 A HN 0.493 nan 8.150 nan 0.000 0.443 79 M N -0.814 118.696 119.600 -0.151 0.000 2.117 79 M HA -0.090 4.379 4.480 -0.019 0.000 0.262 79 M C 2.067 178.271 176.300 -0.160 0.000 1.065 79 M CA 1.572 56.806 55.300 -0.110 0.000 1.114 79 M CB -0.455 32.122 32.600 -0.039 0.000 1.361 79 M HN 0.399 nan 8.290 nan 0.000 0.408 80 I N -0.633 119.766 120.570 -0.285 0.000 2.202 80 I HA -0.255 3.904 4.170 -0.019 0.000 0.242 80 I C 2.297 178.284 176.117 -0.217 0.000 1.091 80 I CA 1.310 62.443 61.300 -0.279 0.000 1.368 80 I CB -0.563 37.201 38.000 -0.393 0.000 1.058 80 I HN 0.294 nan 8.210 nan 0.000 0.410 81 T N -0.046 114.395 114.554 -0.189 0.000 2.708 81 T HA -0.176 4.163 4.350 -0.019 0.000 0.266 81 T C 1.904 176.562 174.700 -0.069 0.000 1.037 81 T CA 2.076 64.100 62.100 -0.126 0.000 1.146 81 T CB -0.416 68.385 68.868 -0.112 0.000 0.865 81 T HN 0.362 nan 8.240 nan 0.000 0.435 82 T N 2.095 116.609 114.554 -0.068 0.000 2.674 82 T HA -0.047 4.292 4.350 -0.019 0.000 0.265 82 T C 2.434 177.148 174.700 0.024 0.000 1.039 82 T CA 1.241 63.335 62.100 -0.010 0.000 1.150 82 T CB -0.666 68.183 68.868 -0.031 0.000 0.864 82 T HN 0.435 nan 8.240 nan 0.000 0.427 83 A N 0.435 123.234 122.820 -0.035 0.000 1.908 83 A HA -0.183 4.126 4.320 -0.019 0.000 0.218 83 A C 2.737 180.301 177.584 -0.034 0.000 1.181 83 A CA 1.839 53.854 52.037 -0.037 0.000 0.627 83 A CB -1.469 17.481 19.000 -0.083 0.000 0.818 83 A HN 0.651 nan 8.150 nan 0.000 0.445 84 C N -1.260 117.987 119.300 -0.089 0.000 2.453 84 C HA -0.132 4.317 4.460 -0.019 0.000 0.277 84 C C 2.591 177.684 174.990 0.171 0.000 1.262 84 C CA 1.390 60.373 59.018 -0.058 0.000 1.718 84 C CB -1.422 26.174 27.740 -0.239 0.000 2.031 84 C HN 0.754 nan 8.230 nan 0.000 0.480 85 H N 0.414 119.509 119.070 0.042 0.000 2.289 85 H HA -0.175 4.372 4.556 -0.014 0.000 0.296 85 H C 2.118 177.501 175.328 0.092 0.000 1.091 85 H CA 2.544 58.638 56.048 0.076 0.000 1.274 85 H CB -0.350 29.422 29.762 0.016 0.000 1.364 85 H HN 0.641 nan 8.280 nan 0.000 0.490 86 E N -0.464 119.758 120.200 0.037 0.000 2.110 86 E HA -0.167 4.172 4.350 -0.019 0.000 0.193 86 E C 2.090 178.648 176.600 -0.070 0.000 0.988 86 E CA 0.828 57.205 56.400 -0.038 0.000 0.804 86 E CB -0.248 29.461 29.700 0.016 0.000 0.745 86 E HN 0.368 nan 8.360 nan 0.000 0.458 87 F N 0.601 120.421 119.950 -0.218 0.000 2.126 87 F HA -0.139 4.376 4.527 -0.021 0.000 0.299 87 F C 0.664 176.177 175.800 -0.479 0.000 1.096 87 F CA 1.120 58.878 58.000 -0.404 0.000 1.255 87 F CB 0.054 38.667 39.000 -0.644 0.000 0.997 87 F HN -0.182 nan 8.300 nan 0.000 0.479 88 F N 0.000 119.935 119.950 -0.024 0.000 2.286 88 F HA 0.000 4.514 4.527 -0.021 0.000 0.279 88 F CA 0.000 57.943 58.000 -0.095 0.000 1.383 88 F CB 0.000 39.006 39.000 0.011 0.000 1.145 88 F HN 0.000 nan 8.300 nan 0.000 0.574