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 2xew_1_K DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 1 M C 0.000 176.225 176.300 -0.126 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.084 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.080 0.000 0.000 2 Q N 2.569 122.267 119.800 -0.170 0.000 2.271 2 Q HA 0.837 5.177 4.340 0.000 0.000 0.258 2 Q C -1.452 174.297 176.000 -0.418 0.000 0.936 2 Q CA -0.822 54.809 55.803 -0.288 0.000 0.909 2 Q CB 1.648 30.202 28.738 -0.306 0.000 1.253 2 Q HN 0.724 nan 8.270 nan 0.000 0.440 3 I N -0.637 119.650 120.570 -0.471 0.000 3.002 3 I HA 0.633 4.803 4.170 0.000 0.000 0.310 3 I C -1.431 174.298 176.117 -0.648 0.000 1.087 3 I CA -1.329 59.666 61.300 -0.508 0.000 1.017 3 I CB 1.864 39.716 38.000 -0.247 0.000 1.226 3 I HN 0.476 nan 8.210 nan 0.000 0.443 4 F N 2.428 122.366 119.950 -0.021 0.000 2.469 4 F HA 0.670 5.197 4.527 -0.000 0.000 0.332 4 F C -0.246 175.552 175.800 -0.003 0.000 1.103 4 F CA -1.033 56.963 58.000 -0.005 0.000 0.979 4 F CB 2.095 41.097 39.000 0.004 0.000 1.137 4 F HN 0.091 nan 8.300 nan 0.000 0.463 5 V N 3.477 123.494 119.914 0.172 0.000 2.409 5 V HA 0.420 4.540 4.120 0.000 0.000 0.291 5 V C -0.441 175.739 176.094 0.142 0.000 1.020 5 V CA -1.068 61.305 62.300 0.122 0.000 0.848 5 V CB 1.616 33.480 31.823 0.068 0.000 0.990 5 V HN 0.669 nan 8.190 nan 0.000 0.430 6 K N 2.569 123.069 120.400 0.167 0.000 2.270 6 K HA 0.593 4.913 4.320 0.000 0.000 0.255 6 K C 0.132 176.837 176.600 0.174 0.000 0.936 6 K CA -0.646 55.745 56.287 0.173 0.000 0.809 6 K CB 2.347 34.966 32.500 0.198 0.000 1.131 6 K HN 0.813 nan 8.250 nan 0.000 0.427 7 T N -0.778 113.830 114.554 0.090 0.000 2.766 7 T HA 0.121 4.471 4.350 0.000 0.000 0.295 7 T C 1.122 175.816 174.700 -0.011 0.000 1.024 7 T CA -0.570 61.552 62.100 0.036 0.000 1.018 7 T CB 0.333 69.212 68.868 0.018 0.000 1.002 7 T HN 0.326 nan 8.240 nan 0.000 0.532 8 L N 0.643 121.815 121.223 -0.085 0.000 2.610 8 L HA 0.165 4.505 4.340 0.000 0.000 0.232 8 L C 2.615 179.441 176.870 -0.073 0.000 1.149 8 L CA 0.875 55.624 54.840 -0.152 0.000 0.872 8 L CB -1.157 40.791 42.059 -0.184 0.000 0.992 8 L HN 0.863 nan 8.230 nan 0.000 0.447 9 T N -0.976 113.557 114.554 -0.036 0.000 3.100 9 T HA 0.245 4.595 4.350 0.000 0.000 0.253 9 T C 1.586 176.282 174.700 -0.007 0.000 1.118 9 T CA 0.909 62.997 62.100 -0.019 0.000 1.058 9 T CB -0.081 68.781 68.868 -0.011 0.000 0.953 9 T HN 0.595 nan 8.240 nan 0.000 0.515 10 G N 1.420 110.223 108.800 0.004 0.000 2.241 10 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 10 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 10 G C 0.175 175.089 174.900 0.023 0.000 0.998 10 G CA -0.057 45.054 45.100 0.018 0.000 0.621 10 G HN 0.514 nan 8.290 nan 0.000 0.519 11 K N 1.582 121.995 120.400 0.022 0.000 2.511 11 K HA 0.346 4.666 4.320 0.000 0.000 0.280 11 K C -0.140 176.488 176.600 0.046 0.000 1.008 11 K CA 0.958 57.261 56.287 0.027 0.000 1.050 11 K CB 0.290 32.804 32.500 0.023 0.000 0.889 11 K HN 0.179 nan 8.250 nan 0.000 0.484 12 T N 4.158 118.741 114.554 0.049 0.000 2.792 12 T HA 0.417 4.767 4.350 0.000 0.000 0.280 12 T C 0.012 174.768 174.700 0.094 0.000 0.990 12 T CA -0.645 61.502 62.100 0.078 0.000 0.960 12 T CB 0.563 69.466 68.868 0.060 0.000 0.939 12 T HN 0.316 nan 8.240 nan 0.000 0.439 13 I N 2.787 123.424 120.570 0.111 0.000 2.359 13 I HA 0.354 4.524 4.170 0.000 0.000 0.294 13 I C 0.410 176.605 176.117 0.130 0.000 0.987 13 I CA -0.566 60.790 61.300 0.094 0.000 1.225 13 I CB 1.552 39.589 38.000 0.062 0.000 1.366 13 I HN 0.475 nan 8.210 nan 0.000 0.466 14 T N 7.171 121.788 114.554 0.105 0.000 2.794 14 T HA 0.666 5.016 4.350 0.000 0.000 0.280 14 T C -0.264 174.415 174.700 -0.036 0.000 0.987 14 T CA -0.502 61.633 62.100 0.058 0.000 0.993 14 T CB 0.974 69.912 68.868 0.116 0.000 0.939 14 T HN 0.282 nan 8.240 nan 0.000 0.449 15 L N 2.125 123.275 121.223 -0.121 0.000 2.370 15 L HA 0.564 4.904 4.340 0.000 0.000 0.266 15 L C 0.049 176.840 176.870 -0.131 0.000 1.002 15 L CA -0.956 53.824 54.840 -0.099 0.000 0.818 15 L CB 2.437 44.447 42.059 -0.082 0.000 1.325 15 L HN 0.578 nan 8.230 nan 0.000 0.418 16 E N 2.318 122.464 120.200 -0.089 0.000 2.156 16 E HA 0.581 4.931 4.350 0.000 0.000 0.279 16 E C -1.330 175.226 176.600 -0.074 0.000 0.965 16 E CA -0.516 55.832 56.400 -0.086 0.000 0.789 16 E CB 1.773 31.437 29.700 -0.061 0.000 1.098 16 E HN 0.450 nan 8.360 nan 0.000 0.397 17 V N 0.538 120.403 119.914 -0.082 0.000 3.165 17 V HA 0.637 4.757 4.120 0.000 0.000 0.309 17 V C -0.981 175.076 176.094 -0.061 0.000 1.267 17 V CA -0.972 61.287 62.300 -0.068 0.000 1.067 17 V CB 1.935 33.711 31.823 -0.079 0.000 1.082 17 V HN 0.689 nan 8.190 nan 0.000 0.451 18 E N 0.477 120.647 120.200 -0.050 0.000 2.312 18 E HA 0.469 4.819 4.350 0.000 0.000 0.267 18 E C -2.422 174.152 176.600 -0.043 0.000 0.894 18 E CA -1.934 54.440 56.400 -0.043 0.000 0.773 18 E CB 2.553 32.233 29.700 -0.033 0.000 1.241 18 E HN 0.481 nan 8.360 nan 0.000 0.432 19 P HA -0.207 nan 4.420 nan 0.000 0.218 19 P C 1.074 178.357 177.300 -0.027 0.000 1.146 19 P CA 1.318 64.396 63.100 -0.037 0.000 0.813 19 P CB 0.150 31.831 31.700 -0.033 0.000 0.778 20 S N -2.900 112.785 115.700 -0.024 0.000 2.593 20 S HA 0.034 4.504 4.470 0.000 0.000 0.217 20 S C 0.580 175.171 174.600 -0.014 0.000 0.966 20 S CA -0.268 57.921 58.200 -0.019 0.000 0.914 20 S CB -0.787 62.402 63.200 -0.018 0.000 0.776 20 S HN -0.015 nan 8.310 nan 0.000 0.523 21 D N 3.848 124.238 120.400 -0.017 0.000 2.424 21 D HA 0.208 4.848 4.640 0.000 0.000 0.244 21 D C 0.772 177.073 176.300 0.001 0.000 1.134 21 D CA 0.502 54.495 54.000 -0.012 0.000 0.881 21 D CB 1.328 42.115 40.800 -0.021 0.000 1.191 21 D HN 0.503 nan 8.370 nan 0.000 0.445 22 T N -0.746 113.812 114.554 0.008 0.000 2.828 22 T HA 0.120 4.470 4.350 0.000 0.000 0.290 22 T C 1.801 176.519 174.700 0.031 0.000 1.019 22 T CA -0.856 61.260 62.100 0.026 0.000 1.031 22 T CB 0.705 69.586 68.868 0.022 0.000 1.001 22 T HN 0.121 nan 8.240 nan 0.000 0.531 23 I N 0.430 121.035 120.570 0.058 0.000 2.264 23 I HA -0.098 4.072 4.170 0.000 0.000 0.248 23 I C 2.559 178.688 176.117 0.021 0.000 1.111 23 I CA 1.507 62.832 61.300 0.041 0.000 1.382 23 I CB -1.587 36.452 38.000 0.066 0.000 1.060 23 I HN 0.804 nan 8.210 nan 0.000 0.418 24 E N 1.663 121.878 120.200 0.024 0.000 2.110 24 E HA -0.202 4.148 4.350 0.000 0.000 0.193 24 E C 1.877 178.481 176.600 0.007 0.000 0.988 24 E CA 1.361 57.770 56.400 0.015 0.000 0.804 24 E CB -0.186 29.524 29.700 0.016 0.000 0.745 24 E HN 0.364 nan 8.360 nan 0.000 0.458 25 N N -0.229 118.474 118.700 0.005 0.000 2.104 25 N HA -0.144 4.596 4.740 0.000 0.000 0.190 25 N C 1.830 177.335 175.510 -0.008 0.000 1.024 25 N CA 1.575 54.624 53.050 -0.002 0.000 0.853 25 N CB -0.462 38.022 38.487 -0.005 0.000 1.008 25 N HN 0.109 nan 8.380 nan 0.000 0.424 26 V N 1.521 121.429 119.914 -0.009 0.000 2.343 26 V HA -0.186 3.934 4.120 0.000 0.000 0.247 26 V C 2.127 178.215 176.094 -0.009 0.000 1.051 26 V CA 1.459 63.749 62.300 -0.016 0.000 1.036 26 V CB -0.389 31.419 31.823 -0.025 0.000 0.654 26 V HN 0.315 nan 8.190 nan 0.000 0.451 27 K N 0.301 120.700 120.400 -0.002 0.000 2.147 27 K HA -0.113 4.207 4.320 0.000 0.000 0.205 27 K C 2.244 178.845 176.600 0.002 0.000 1.049 27 K CA 1.384 57.672 56.287 0.002 0.000 0.936 27 K CB -0.340 32.163 32.500 0.005 0.000 0.722 27 K HN 0.499 nan 8.250 nan 0.000 0.446 28 A N 1.734 124.554 122.820 0.000 0.000 1.929 28 A HA -0.144 4.176 4.320 0.000 0.000 0.216 28 A C 1.832 179.414 177.584 -0.002 0.000 1.176 28 A CA 1.255 53.291 52.037 -0.000 0.000 0.628 28 A CB -0.155 18.844 19.000 -0.001 0.000 0.816 28 A HN 0.162 nan 8.150 nan 0.000 0.444 29 K N -0.254 120.142 120.400 -0.006 0.000 2.097 29 K HA 0.017 4.337 4.320 0.000 0.000 0.205 29 K C 1.708 178.305 176.600 -0.003 0.000 1.050 29 K CA 1.319 57.601 56.287 -0.008 0.000 0.938 29 K CB -0.299 32.191 32.500 -0.016 0.000 0.718 29 K HN 0.511 nan 8.250 nan 0.000 0.442 30 I N 1.138 121.707 120.570 -0.001 0.000 2.252 30 I HA -0.300 3.870 4.170 0.000 0.000 0.245 30 I C 2.801 178.922 176.117 0.007 0.000 1.102 30 I CA 1.265 62.568 61.300 0.006 0.000 1.385 30 I CB -0.286 37.719 38.000 0.009 0.000 1.064 30 I HN 0.308 nan 8.210 nan 0.000 0.414 31 Q N 1.032 120.835 119.800 0.005 0.000 2.084 31 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 31 Q C 1.702 177.704 176.000 0.004 0.000 0.978 31 Q CA 1.900 57.706 55.803 0.005 0.000 0.844 31 Q CB 0.050 28.790 28.738 0.004 0.000 0.898 31 Q HN 0.411 nan 8.270 nan 0.000 0.426 32 D N 0.316 120.718 120.400 0.002 0.000 2.149 32 D HA -0.153 4.487 4.640 0.000 0.000 0.198 32 D C 1.559 177.861 176.300 0.003 0.000 0.990 32 D CA 1.289 55.290 54.000 0.001 0.000 0.839 32 D CB 0.051 40.850 40.800 -0.001 0.000 0.948 32 D HN 0.313 nan 8.370 nan 0.000 0.460 33 K N -0.195 120.208 120.400 0.004 0.000 2.284 33 K HA 0.038 4.358 4.320 0.000 0.000 0.198 33 K C 1.202 177.807 176.600 0.010 0.000 1.048 33 K CA 0.601 56.892 56.287 0.007 0.000 0.987 33 K CB 0.579 33.085 32.500 0.009 0.000 0.800 33 K HN 0.040 nan 8.250 nan 0.000 0.486 34 E N -1.032 119.173 120.200 0.010 0.000 2.571 34 E HA 0.098 4.448 4.350 0.000 0.000 0.222 34 E C 0.934 177.540 176.600 0.009 0.000 0.904 34 E CA 0.533 56.940 56.400 0.011 0.000 1.157 34 E CB 1.417 31.125 29.700 0.014 0.000 1.158 34 E HN 0.355 nan 8.360 nan 0.000 0.540 35 G N 2.371 111.176 108.800 0.007 0.000 2.179 35 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 35 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 35 G C 0.364 175.268 174.900 0.006 0.000 0.977 35 G CA 0.417 45.520 45.100 0.006 0.000 0.641 35 G HN 0.361 nan 8.290 nan 0.000 0.533 36 I N 2.620 123.194 120.570 0.008 0.000 2.396 36 I HA 0.409 4.579 4.170 0.000 0.000 0.289 36 I C -1.815 174.307 176.117 0.007 0.000 1.056 36 I CA -2.482 58.823 61.300 0.008 0.000 1.365 36 I CB 1.107 39.112 38.000 0.010 0.000 1.407 36 I HN -0.116 nan 8.210 nan 0.000 0.509 37 P HA 0.138 nan 4.420 nan 0.000 0.268 37 P C -2.225 175.079 177.300 0.007 0.000 1.205 37 P CA -1.084 62.019 63.100 0.006 0.000 0.771 37 P CB 0.107 31.810 31.700 0.005 0.000 0.858 38 P HA -0.249 nan 4.420 nan 0.000 0.216 38 P C 1.150 178.455 177.300 0.008 0.000 1.154 38 P CA 1.667 64.772 63.100 0.008 0.000 0.865 38 P CB -0.324 31.380 31.700 0.007 0.000 0.789 39 D N -0.342 120.062 120.400 0.008 0.000 2.265 39 D HA -0.214 4.426 4.640 0.000 0.000 0.208 39 D C 1.359 177.664 176.300 0.008 0.000 0.977 39 D CA 1.124 55.129 54.000 0.008 0.000 0.871 39 D CB -0.720 40.084 40.800 0.007 0.000 0.925 39 D HN 0.311 nan 8.370 nan 0.000 0.485 40 Q N -0.313 119.492 119.800 0.007 0.000 2.360 40 Q HA 0.113 4.453 4.340 0.000 0.000 0.202 40 Q C 0.128 176.133 176.000 0.008 0.000 0.915 40 Q CA 0.039 55.846 55.803 0.007 0.000 0.943 40 Q CB 0.510 29.252 28.738 0.006 0.000 1.064 40 Q HN 0.407 nan 8.270 nan 0.000 0.511 41 Q N 1.060 120.866 119.800 0.010 0.000 2.325 41 Q HA 0.356 4.696 4.340 0.000 0.000 0.262 41 Q C -0.767 175.240 176.000 0.012 0.000 0.968 41 Q CA -0.356 55.454 55.803 0.012 0.000 0.877 41 Q CB 1.815 30.560 28.738 0.012 0.000 1.253 41 Q HN 0.014 nan 8.270 nan 0.000 0.448 42 R N 4.025 124.533 120.500 0.013 0.000 2.310 42 R HA 0.439 4.779 4.340 0.000 0.000 0.324 42 R C -1.333 174.978 176.300 0.019 0.000 0.955 42 R CA -0.373 55.735 56.100 0.013 0.000 0.830 42 R CB 0.610 30.918 30.300 0.012 0.000 1.154 42 R HN 0.583 nan 8.270 nan 0.000 0.458 43 L N 5.937 127.166 121.223 0.009 0.000 2.322 43 L HA 0.552 4.892 4.340 0.000 0.000 0.279 43 L C -0.295 176.576 176.870 0.001 0.000 1.036 43 L CA -0.845 54.002 54.840 0.012 0.000 0.807 43 L CB 1.706 43.758 42.059 -0.011 0.000 1.226 43 L HN 0.606 nan 8.230 nan 0.000 0.433 44 I N 2.392 122.989 120.570 0.044 0.000 2.582 44 I HA 0.420 4.590 4.170 0.000 0.000 0.292 44 I C -1.321 174.857 176.117 0.102 0.000 1.066 44 I CA -0.435 60.893 61.300 0.046 0.000 1.053 44 I CB 2.600 40.646 38.000 0.077 0.000 1.241 44 I HN 0.335 nan 8.210 nan 0.000 0.421 45 F N 5.539 125.416 119.950 -0.122 0.000 2.573 45 F HA 0.652 5.179 4.527 -0.000 0.000 0.316 45 F C 0.477 176.235 175.800 -0.070 0.000 1.148 45 F CA -0.547 57.384 58.000 -0.114 0.000 0.940 45 F CB 1.836 40.754 39.000 -0.137 0.000 1.214 45 F HN 0.649 nan 8.300 nan 0.000 0.448 46 A N 3.889 126.265 122.820 -0.741 0.000 2.704 46 A HA 0.140 4.460 4.320 0.000 0.000 0.299 46 A C 1.672 179.137 177.584 -0.198 0.000 1.507 46 A CA 1.601 53.332 52.037 -0.510 0.000 0.776 46 A CB -2.170 16.481 19.000 -0.581 0.000 1.027 46 A HN 2.749 nan 8.150 nan 0.000 0.475 47 G N -3.291 105.441 108.800 -0.114 0.000 2.184 47 G HA2 0.248 4.208 3.960 0.000 0.000 0.264 47 G HA3 0.248 4.208 3.960 0.000 0.000 0.264 47 G C 0.480 175.371 174.900 -0.016 0.000 0.975 47 G CA 1.851 46.928 45.100 -0.040 0.000 0.642 47 G HN 2.513 nan 8.290 nan 0.000 0.536 48 K N 0.487 120.876 120.400 -0.019 0.000 2.185 48 K HA 0.769 5.089 4.320 0.000 0.000 0.269 48 K C 0.331 176.916 176.600 -0.025 0.000 0.987 48 K CA -0.307 55.984 56.287 0.006 0.000 0.865 48 K CB 0.586 33.119 32.500 0.055 0.000 1.090 48 K HN 0.569 nan 8.250 nan 0.000 0.450 49 Q N 1.466 121.262 119.800 -0.006 0.000 2.297 49 Q HA 0.272 4.612 4.340 0.000 0.000 0.267 49 Q C -0.322 175.641 176.000 -0.063 0.000 1.006 49 Q CA -0.120 55.671 55.803 -0.019 0.000 0.896 49 Q CB 0.363 29.107 28.738 0.010 0.000 1.186 49 Q HN 0.599 nan 8.270 nan 0.000 0.392 50 L N 2.838 123.976 121.223 -0.142 0.000 2.305 50 L HA 0.253 4.593 4.340 0.000 0.000 0.281 50 L C 0.289 177.155 176.870 -0.007 0.000 1.085 50 L CA -0.231 54.451 54.840 -0.264 0.000 0.813 50 L CB 0.514 42.339 42.059 -0.391 0.000 1.157 50 L HN 0.516 nan 8.230 nan 0.000 0.436 51 E N 1.828 122.131 120.200 0.171 0.000 2.227 51 E HA 0.048 4.398 4.350 0.000 0.000 0.282 51 E C -0.140 176.543 176.600 0.138 0.000 1.015 51 E CA -0.701 55.792 56.400 0.154 0.000 0.823 51 E CB 1.537 31.341 29.700 0.173 0.000 1.081 51 E HN 0.505 nan 8.360 nan 0.000 0.396 52 D N 2.772 123.219 120.400 0.079 0.000 2.149 52 D HA -0.159 4.481 4.640 0.000 0.000 0.194 52 D C 1.750 178.086 176.300 0.061 0.000 1.001 52 D CA 1.449 55.484 54.000 0.058 0.000 0.849 52 D CB -0.179 40.643 40.800 0.037 0.000 0.939 52 D HN 0.702 nan 8.370 nan 0.000 0.449 53 G N -0.067 108.768 108.800 0.058 0.000 2.712 53 G HA2 -0.089 3.871 3.960 0.000 0.000 0.212 53 G HA3 -0.089 3.871 3.960 0.000 0.000 0.212 53 G C 0.810 175.732 174.900 0.035 0.000 1.142 53 G CA -0.140 44.983 45.100 0.038 0.000 0.789 53 G HN 0.051 nan 8.290 nan 0.000 0.535 54 R N 0.861 121.401 120.500 0.067 0.000 2.500 54 R HA 0.362 4.702 4.340 0.000 0.000 0.275 54 R C 0.540 176.879 176.300 0.065 0.000 1.051 54 R CA -0.104 56.015 56.100 0.031 0.000 1.088 54 R CB 0.564 30.860 30.300 -0.007 0.000 1.063 54 R HN 0.229 nan 8.270 nan 0.000 0.511 55 T N -1.990 112.568 114.554 0.007 0.000 2.824 55 T HA 0.274 4.624 4.350 0.000 0.000 0.277 55 T C 1.776 176.521 174.700 0.075 0.000 0.975 55 T CA -0.810 61.306 62.100 0.026 0.000 0.966 55 T CB 0.667 69.529 68.868 -0.010 0.000 1.054 55 T HN 0.439 nan 8.240 nan 0.000 0.533 56 L N 0.880 122.132 121.223 0.048 0.000 2.093 56 L HA -0.068 4.272 4.340 0.000 0.000 0.208 56 L C 3.172 180.055 176.870 0.022 0.000 1.085 56 L CA 1.539 56.403 54.840 0.040 0.000 0.755 56 L CB -0.718 41.321 42.059 -0.033 0.000 0.904 56 L HN 0.949 nan 8.230 nan 0.000 0.435 57 S N -1.134 114.561 115.700 -0.009 0.000 2.402 57 S HA -0.182 4.288 4.470 0.000 0.000 0.229 57 S C 1.529 176.110 174.600 -0.031 0.000 1.021 57 S CA 1.122 59.310 58.200 -0.020 0.000 0.974 57 S CB -0.420 62.765 63.200 -0.025 0.000 0.800 57 S HN 0.336 nan 8.310 nan 0.000 0.484 58 D N 0.818 121.174 120.400 -0.074 0.000 2.228 58 D HA -0.086 4.554 4.640 0.000 0.000 0.203 58 D C 0.816 176.965 176.300 -0.251 0.000 0.988 58 D CA 1.170 55.059 54.000 -0.186 0.000 0.864 58 D CB -0.357 40.269 40.800 -0.290 0.000 0.928 58 D HN 0.667 nan 8.370 nan 0.000 0.469 59 Y N -0.048 120.249 120.300 -0.004 0.000 2.524 59 Y HA 0.131 4.681 4.550 0.000 0.000 0.266 59 Y C 0.427 176.345 175.900 0.030 0.000 1.180 59 Y CA -0.515 57.602 58.100 0.029 0.000 1.244 59 Y CB 0.151 38.625 38.460 0.023 0.000 1.125 59 Y HN -0.194 nan 8.280 nan 0.000 0.524 60 N N 1.054 119.813 118.700 0.099 0.000 2.721 60 N HA -0.226 4.514 4.740 0.000 0.000 0.249 60 N C -0.686 174.827 175.510 0.005 0.000 1.072 60 N CA 0.844 53.933 53.050 0.065 0.000 0.710 60 N CB -1.398 37.153 38.487 0.107 0.000 0.993 60 N HN 0.406 nan 8.380 nan 0.000 0.547 61 I N 1.286 121.789 120.570 -0.110 0.000 2.322 61 I HA 0.028 4.198 4.170 0.000 0.000 0.292 61 I C 1.037 177.039 176.117 -0.192 0.000 1.060 61 I CA 0.126 61.218 61.300 -0.347 0.000 1.309 61 I CB 0.591 38.308 38.000 -0.472 0.000 1.415 61 I HN 0.018 nan 8.210 nan 0.000 0.492 62 Q N 5.423 125.133 119.800 -0.149 0.000 2.576 62 Q HA 0.376 4.716 4.340 0.000 0.000 0.249 62 Q C -0.388 175.563 176.000 -0.082 0.000 1.041 62 Q CA -1.151 54.605 55.803 -0.078 0.000 0.928 62 Q CB 1.408 30.132 28.738 -0.023 0.000 1.302 62 Q HN 0.480 nan 8.270 nan 0.000 0.504 63 K N 0.450 120.817 120.400 -0.056 0.000 2.527 63 K HA -0.071 4.249 4.320 0.000 0.000 0.278 63 K C -0.376 176.206 176.600 -0.031 0.000 0.981 63 K CA 0.213 56.462 56.287 -0.063 0.000 1.009 63 K CB 0.430 32.905 32.500 -0.041 0.000 0.895 63 K HN 0.590 nan 8.250 nan 0.000 0.493 64 E N -0.273 119.887 120.200 -0.067 0.000 3.916 64 E HA -0.174 4.176 4.350 0.000 0.000 0.331 64 E C -0.917 175.794 176.600 0.185 0.000 0.729 64 E CA 1.406 57.857 56.400 0.084 0.000 1.222 64 E CB -1.476 28.331 29.700 0.179 0.000 1.633 64 E HN 0.696 nan 8.360 nan 0.000 0.437 65 S N 0.291 116.019 115.700 0.047 0.000 2.563 65 S HA 0.228 4.698 4.470 0.000 0.000 0.284 65 S C 0.274 174.980 174.600 0.177 0.000 1.331 65 S CA 0.553 58.803 58.200 0.083 0.000 1.047 65 S CB 0.964 64.050 63.200 -0.190 0.000 0.859 65 S HN 0.193 nan 8.310 nan 0.000 0.514 66 T N 4.004 118.703 114.554 0.241 0.000 2.756 66 T HA 0.419 4.769 4.350 0.000 0.000 0.290 66 T C -0.485 174.296 174.700 0.135 0.000 0.985 66 T CA -0.568 61.646 62.100 0.190 0.000 0.955 66 T CB 0.272 69.201 68.868 0.102 0.000 0.930 66 T HN 0.157 nan 8.240 nan 0.000 0.451 67 L N 3.208 124.484 121.223 0.088 0.000 2.357 67 L HA 0.421 4.761 4.340 0.000 0.000 0.273 67 L C 0.458 177.351 176.870 0.038 0.000 1.080 67 L CA -0.387 54.497 54.840 0.075 0.000 0.803 67 L CB 0.486 42.566 42.059 0.036 0.000 1.174 67 L HN 0.656 nan 8.230 nan 0.000 0.443 68 H N 1.716 120.841 119.070 0.092 0.000 2.473 68 H HA 0.521 5.077 4.556 0.000 0.000 0.327 68 H C -0.815 174.533 175.328 0.033 0.000 1.105 68 H CA -0.879 55.200 56.048 0.052 0.000 1.280 68 H CB 1.829 31.610 29.762 0.032 0.000 1.450 68 H HN 0.348 nan 8.280 nan 0.000 0.492 69 L N 4.497 125.822 121.223 0.170 0.000 2.313 69 L HA 0.493 4.833 4.340 0.000 0.000 0.283 69 L C -1.406 175.492 176.870 0.047 0.000 1.013 69 L CA -0.442 54.449 54.840 0.084 0.000 0.816 69 L CB 1.121 43.220 42.059 0.066 0.000 1.236 69 L HN 0.404 nan 8.230 nan 0.000 0.419 70 V N 5.209 125.141 119.914 0.031 0.000 2.876 70 V HA 0.456 4.576 4.120 0.000 0.000 0.312 70 V C -0.579 175.519 176.094 0.008 0.000 1.085 70 V CA -0.853 61.452 62.300 0.008 0.000 0.945 70 V CB 2.192 34.016 31.823 0.002 0.000 1.017 70 V HN 0.558 nan 8.190 nan 0.000 0.428 71 L N 3.516 124.740 121.223 0.001 0.000 2.416 71 L HA 0.411 4.751 4.340 0.000 0.000 0.272 71 L C 0.414 177.285 176.870 0.002 0.000 1.161 71 L CA 0.493 55.335 54.840 0.002 0.000 0.845 71 L CB 0.187 42.246 42.059 -0.000 0.000 1.119 71 L HN 0.563 nan 8.230 nan 0.000 0.464 72 R N 3.657 124.160 120.500 0.005 0.000 2.246 72 R HA 0.538 4.878 4.340 0.000 0.000 0.332 72 R C -0.810 175.492 176.300 0.004 0.000 0.974 72 R CA -0.460 55.643 56.100 0.005 0.000 0.837 72 R CB 0.502 30.806 30.300 0.007 0.000 1.145 72 R HN 0.582 nan 8.270 nan 0.000 0.467 73 L N 3.281 124.505 121.223 0.003 0.000 2.454 73 L HA 0.488 4.828 4.340 0.000 0.000 0.256 73 L C 0.656 177.528 176.870 0.003 0.000 1.136 73 L CA -0.995 53.847 54.840 0.002 0.000 0.804 73 L CB 0.753 42.812 42.059 0.001 0.000 1.181 73 L HN 0.472 nan 8.230 nan 0.000 0.469 74 R N 0.303 120.805 120.500 0.003 0.000 2.390 74 R HA 0.286 4.626 4.340 0.000 0.000 0.291 74 R C 0.280 176.582 176.300 0.003 0.000 1.070 74 R CA 0.020 56.121 56.100 0.003 0.000 1.014 74 R CB 0.976 31.278 30.300 0.003 0.000 1.007 74 R HN 0.854 nan 8.270 nan 0.000 0.466 75 G N 1.705 110.507 108.800 0.003 0.000 3.374 75 G HA2 0.368 4.328 3.960 0.000 0.000 0.200 75 G HA3 0.368 4.328 3.960 0.000 0.000 0.200 75 G C 0.073 174.975 174.900 0.003 0.000 1.801 75 G CA 0.036 45.138 45.100 0.003 0.000 0.842 75 G HN 0.603 nan 8.290 nan 0.000 0.688 76 G N 0.000 108.802 108.800 0.004 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925