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 2xzw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GXXXXXXXXX DATA SEQUENCE XTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AISAW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 K N 1.557 121.966 120.400 0.015 0.000 2.469 2 K HA 0.529 4.849 4.320 0.000 0.000 0.254 2 K C -1.472 175.138 176.600 0.018 0.000 0.939 2 K CA -0.819 55.478 56.287 0.017 0.000 0.812 2 K CB 2.962 35.473 32.500 0.019 0.000 1.301 2 K HN 0.626 nan 8.250 nan 0.000 0.433 3 K N 2.583 122.996 120.400 0.021 0.000 2.258 3 K HA 0.365 4.685 4.320 0.000 0.000 0.284 3 K C -0.615 176.006 176.600 0.035 0.000 1.051 3 K CA -0.285 56.017 56.287 0.024 0.000 0.923 3 K CB 0.386 32.900 32.500 0.023 0.000 1.046 3 K HN 0.486 nan 8.250 nan 0.000 0.474 4 I N 4.113 124.700 120.570 0.029 0.000 2.339 4 I HA 0.194 4.365 4.170 0.000 0.000 0.290 4 I C -0.240 175.899 176.117 0.036 0.000 0.994 4 I CA -0.402 60.917 61.300 0.031 0.000 1.191 4 I CB 1.612 39.618 38.000 0.009 0.000 1.343 4 I HN 0.542 nan 8.210 nan 0.000 0.458 5 E N 5.926 126.169 120.200 0.072 0.000 2.145 5 E HA 0.605 4.955 4.350 0.000 0.000 0.262 5 E C -0.918 175.703 176.600 0.036 0.000 0.883 5 E CA -0.668 55.788 56.400 0.092 0.000 0.748 5 E CB 2.104 31.922 29.700 0.197 0.000 1.140 5 E HN 0.660 nan 8.360 nan 0.000 0.417 6 A N 4.811 127.619 122.820 -0.020 0.000 2.303 6 A HA 0.491 4.811 4.320 0.000 0.000 0.320 6 A C -0.402 177.145 177.584 -0.062 0.000 1.192 6 A CA -0.701 51.280 52.037 -0.093 0.000 0.821 6 A CB 0.539 19.488 19.000 -0.085 0.000 1.188 6 A HN 0.479 nan 8.150 nan 0.000 0.492 7 I N 4.347 124.864 120.570 -0.090 0.000 2.315 7 I HA 0.445 4.615 4.170 0.000 0.000 0.291 7 I C 0.091 176.172 176.117 -0.061 0.000 1.006 7 I CA -0.080 61.197 61.300 -0.038 0.000 1.265 7 I CB 0.167 38.170 38.000 0.004 0.000 1.387 7 I HN 0.702 nan 8.210 nan 0.000 0.475 8 I N 3.072 123.614 120.570 -0.047 0.000 3.174 8 I HA 0.609 4.779 4.170 0.000 0.000 0.313 8 I C -0.181 175.905 176.117 -0.053 0.000 1.155 8 I CA -1.366 59.892 61.300 -0.069 0.000 0.977 8 I CB 1.881 39.820 38.000 -0.101 0.000 1.248 8 I HN 0.324 nan 8.210 nan 0.000 0.453 9 R N 2.612 123.064 120.500 -0.080 0.000 2.522 9 R HA 0.179 4.519 4.340 0.000 0.000 0.284 9 R C -1.799 174.461 176.300 -0.067 0.000 1.032 9 R CA -0.950 55.127 56.100 -0.038 0.000 1.049 9 R CB 0.170 30.444 30.300 -0.043 0.000 0.956 9 R HN 0.480 nan 8.270 nan 0.000 0.422 10 P HA -0.237 nan 4.420 nan 0.000 0.216 10 P C 0.845 178.175 177.300 0.051 0.000 1.154 10 P CA 1.335 64.464 63.100 0.048 0.000 0.865 10 P CB -0.045 31.709 31.700 0.090 0.000 0.789 11 F N -0.469 119.483 119.950 0.003 0.000 2.408 11 F HA 0.002 4.529 4.527 0.000 0.000 0.300 11 F C 1.324 177.123 175.800 -0.002 0.000 1.090 11 F CA 1.004 59.005 58.000 0.001 0.000 1.427 11 F CB -0.962 38.039 39.000 0.002 0.000 1.070 11 F HN -0.273 nan 8.300 nan 0.000 0.549 12 K N 1.035 120.998 120.400 -0.728 0.000 2.525 12 K HA 0.045 4.365 4.320 0.000 0.000 0.192 12 K C 1.866 178.325 176.600 -0.234 0.000 1.029 12 K CA 0.281 56.238 56.287 -0.550 0.000 1.029 12 K CB -0.478 31.688 32.500 -0.558 0.000 0.814 12 K HN 0.392 nan 8.250 nan 0.000 0.503 13 L N 1.834 122.972 121.223 -0.141 0.000 2.012 13 L HA -0.197 4.143 4.340 0.000 0.000 0.210 13 L C 1.344 178.178 176.870 -0.059 0.000 1.073 13 L CA 2.009 56.802 54.840 -0.079 0.000 0.748 13 L CB -0.483 41.551 42.059 -0.041 0.000 0.891 13 L HN 0.058 nan 8.230 nan 0.000 0.431 14 D N -0.391 119.985 120.400 -0.040 0.000 2.104 14 D HA -0.232 4.408 4.640 0.000 0.000 0.194 14 D C 2.133 178.412 176.300 -0.036 0.000 0.994 14 D CA 1.577 55.562 54.000 -0.024 0.000 0.830 14 D CB -0.075 40.725 40.800 -0.000 0.000 0.959 14 D HN 0.537 nan 8.370 nan 0.000 0.452 15 E N 0.154 120.323 120.200 -0.051 0.000 2.077 15 E HA -0.143 4.207 4.350 0.000 0.000 0.193 15 E C 2.214 178.779 176.600 -0.058 0.000 0.989 15 E CA 1.204 57.574 56.400 -0.051 0.000 0.800 15 E CB 0.252 29.912 29.700 -0.067 0.000 0.746 15 E HN 0.189 nan 8.360 nan 0.000 0.452 16 V N 0.250 120.119 119.914 -0.075 0.000 2.295 16 V HA -0.243 3.877 4.120 0.000 0.000 0.246 16 V C 2.474 178.538 176.094 -0.051 0.000 1.049 16 V CA 2.119 64.379 62.300 -0.066 0.000 1.024 16 V CB -0.854 30.924 31.823 -0.077 0.000 0.648 16 V HN 0.150 nan 8.190 nan 0.000 0.447 17 K N 0.531 120.903 120.400 -0.047 0.000 2.032 17 K HA -0.151 4.169 4.320 0.000 0.000 0.209 17 K C 2.155 178.733 176.600 -0.037 0.000 1.048 17 K CA 2.320 58.583 56.287 -0.040 0.000 0.927 17 K CB -0.317 32.162 32.500 -0.035 0.000 0.712 17 K HN 0.553 nan 8.250 nan 0.000 0.441 18 I N 0.877 121.427 120.570 -0.034 0.000 2.252 18 I HA -0.218 3.952 4.170 0.000 0.000 0.245 18 I C 2.527 178.627 176.117 -0.030 0.000 1.102 18 I CA 1.077 62.359 61.300 -0.029 0.000 1.385 18 I CB -0.340 37.646 38.000 -0.023 0.000 1.064 18 I HN 0.243 nan 8.210 nan 0.000 0.414 19 A N 0.968 123.770 122.820 -0.031 0.000 1.902 19 A HA -0.146 4.174 4.320 0.000 0.000 0.217 19 A C 2.295 179.863 177.584 -0.028 0.000 1.181 19 A CA 1.425 53.446 52.037 -0.028 0.000 0.623 19 A CB -0.777 18.205 19.000 -0.031 0.000 0.818 19 A HN 0.360 nan 8.150 nan 0.000 0.443 20 L N -0.782 120.421 121.223 -0.033 0.000 2.005 20 L HA -0.137 4.203 4.340 0.000 0.000 0.207 20 L C 2.537 179.383 176.870 -0.039 0.000 1.072 20 L CA 1.098 55.918 54.840 -0.034 0.000 0.744 20 L CB -0.604 41.434 42.059 -0.036 0.000 0.895 20 L HN 0.228 nan 8.230 nan 0.000 0.433 21 V N 0.130 120.017 119.914 -0.045 0.000 2.343 21 V HA -0.262 3.858 4.120 0.000 0.000 0.247 21 V C 2.181 178.242 176.094 -0.055 0.000 1.051 21 V CA 1.742 64.007 62.300 -0.059 0.000 1.036 21 V CB -0.729 31.058 31.823 -0.060 0.000 0.654 21 V HN 0.475 nan 8.190 nan 0.000 0.451 22 N N 0.666 119.343 118.700 -0.038 0.000 2.289 22 N HA -0.094 4.647 4.740 0.000 0.000 0.184 22 N C 1.607 177.106 175.510 -0.017 0.000 1.016 22 N CA 1.506 54.540 53.050 -0.026 0.000 0.872 22 N CB -0.372 38.105 38.487 -0.018 0.000 0.973 22 N HN 0.521 nan 8.380 nan 0.000 0.433 23 A N -0.442 122.368 122.820 -0.017 0.000 2.238 23 A HA 0.413 4.733 4.320 0.000 0.000 0.208 23 A C 1.432 179.014 177.584 -0.003 0.000 1.177 23 A CA 0.752 52.787 52.037 -0.004 0.000 0.804 23 A CB -0.337 18.660 19.000 -0.005 0.000 0.823 23 A HN 0.304 nan 8.150 nan 0.000 0.482 24 G N -0.877 107.902 108.800 -0.035 0.000 2.141 24 G HA2 -0.170 3.790 3.960 0.000 0.000 0.242 24 G HA3 -0.170 3.790 3.960 0.000 0.000 0.242 24 G C -0.073 174.788 174.900 -0.064 0.000 0.982 24 G CA 0.122 45.184 45.100 -0.063 0.000 0.662 24 G HN 0.346 nan 8.290 nan 0.000 0.527 25 I N 1.865 122.404 120.570 -0.051 0.000 2.276 25 I HA 0.353 4.523 4.170 0.000 0.000 0.290 25 I C 0.417 176.495 176.117 -0.064 0.000 1.109 25 I CA -0.924 60.351 61.300 -0.042 0.000 1.229 25 I CB 0.794 38.778 38.000 -0.026 0.000 1.452 25 I HN -0.062 nan 8.210 nan 0.000 0.497 26 V N 4.869 124.730 119.914 -0.088 0.000 2.257 26 V HA 0.843 4.963 4.120 0.000 0.000 0.269 26 V C 0.509 176.561 176.094 -0.071 0.000 1.040 26 V CA -0.475 61.767 62.300 -0.097 0.000 0.813 26 V CB 0.996 32.727 31.823 -0.153 0.000 1.065 26 V HN 0.913 nan 8.190 nan 0.000 0.457 27 G N 5.467 114.237 108.800 -0.050 0.000 1.932 27 G HA2 0.519 4.479 3.960 0.000 0.000 0.260 27 G HA3 0.519 4.479 3.960 0.000 0.000 0.260 27 G C -1.325 173.558 174.900 -0.027 0.000 1.708 27 G CA -0.420 44.659 45.100 -0.036 0.000 0.912 27 G HN 0.850 nan 8.290 nan 0.000 0.710 28 M N 0.037 119.622 119.600 -0.024 0.000 2.562 28 M HA 0.782 5.263 4.480 0.000 0.000 0.281 28 M C -1.581 174.710 176.300 -0.016 0.000 1.195 28 M CA -0.820 54.468 55.300 -0.019 0.000 0.888 28 M CB 2.024 34.610 32.600 -0.023 0.000 1.731 28 M HN 0.280 nan 8.290 nan 0.000 0.493 29 T N 2.418 116.965 114.554 -0.012 0.000 2.848 29 T HA 0.686 5.036 4.350 0.000 0.000 0.285 29 T C -0.792 173.904 174.700 -0.008 0.000 0.995 29 T CA -0.655 61.439 62.100 -0.009 0.000 0.970 29 T CB 1.829 70.694 68.868 -0.006 0.000 0.976 29 T HN 0.810 nan 8.240 nan 0.000 0.441 30 V N 1.157 121.066 119.914 -0.008 0.000 2.540 30 V HA 0.993 5.113 4.120 0.000 0.000 0.302 30 V C -0.312 175.779 176.094 -0.005 0.000 1.035 30 V CA -0.789 61.507 62.300 -0.008 0.000 0.873 30 V CB 1.516 33.332 31.823 -0.011 0.000 0.992 30 V HN 0.970 nan 8.190 nan 0.000 0.428 31 S N 2.488 118.186 115.700 -0.003 0.000 2.627 31 S HA 0.678 5.148 4.470 0.000 0.000 0.283 31 S C -0.795 173.805 174.600 -0.000 0.000 1.127 31 S CA -0.944 57.255 58.200 -0.003 0.000 0.863 31 S CB 1.918 65.115 63.200 -0.004 0.000 1.121 31 S HN 0.858 nan 8.310 nan 0.000 0.479 32 E N 0.656 120.856 120.200 -0.001 0.000 2.259 32 E HA 0.547 4.897 4.350 0.000 0.000 0.281 32 E C -0.169 176.429 176.600 -0.003 0.000 1.027 32 E CA -0.764 55.638 56.400 0.002 0.000 0.838 32 E CB 1.522 31.223 29.700 0.003 0.000 1.066 32 E HN 0.631 nan 8.360 nan 0.000 0.401 33 V N 0.210 120.126 119.914 0.003 0.000 3.167 33 V HA 0.649 4.770 4.120 0.000 0.000 0.310 33 V C -0.887 175.210 176.094 0.006 0.000 1.207 33 V CA -1.209 61.086 62.300 -0.009 0.000 1.059 33 V CB 2.197 34.018 31.823 -0.003 0.000 1.079 33 V HN 0.579 nan 8.190 nan 0.000 0.446 34 R N 0.444 120.933 120.500 -0.018 0.000 2.740 34 R HA 0.865 5.205 4.340 0.000 0.000 0.282 34 R C -0.325 176.063 176.300 0.147 0.000 0.969 34 R CA -0.306 55.824 56.100 0.050 0.000 0.918 34 R CB 2.220 32.511 30.300 -0.015 0.000 1.175 34 R HN 1.284 nan 8.270 nan 0.000 0.464 35 G N 1.514 110.516 108.800 0.337 0.000 2.704 35 G HA2 0.612 4.572 3.960 0.000 0.000 0.293 35 G HA3 0.612 4.572 3.960 0.000 0.000 0.293 35 G C -1.427 173.701 174.900 0.380 0.000 1.421 35 G CA -0.738 44.559 45.100 0.328 0.000 0.870 35 G HN 0.445 nan 8.290 nan 0.000 0.492 36 F N -0.242 119.819 119.950 0.186 0.000 2.561 36 F HA 0.926 5.453 4.527 -0.000 0.000 0.321 36 F C 0.280 176.110 175.800 0.050 0.000 1.065 36 F CA -1.157 56.860 58.000 0.028 0.000 0.934 36 F CB 1.868 40.791 39.000 -0.127 0.000 1.215 36 F HN 0.749 nan 8.300 nan 0.000 0.471 37 G N 1.068 110.007 108.800 0.231 0.000 2.735 37 G HA2 0.350 4.310 3.960 0.000 0.000 0.301 37 G HA3 0.350 4.310 3.960 0.000 0.000 0.301 37 G C 0.168 175.193 174.900 0.208 0.000 1.279 37 G CA -1.040 44.143 45.100 0.137 0.000 1.019 37 G HN 0.971 nan 8.290 nan 0.000 0.497 38 R N -0.555 120.027 120.500 0.136 0.000 2.303 38 R HA -0.097 4.243 4.340 0.000 0.000 0.225 38 R C 1.158 177.518 176.300 0.100 0.000 1.114 38 R CA 1.378 57.556 56.100 0.130 0.000 1.007 38 R CB -0.233 30.117 30.300 0.084 0.000 0.861 38 R HN 0.451 nan 8.270 nan 0.000 0.471 39 Q N 0.867 120.718 119.800 0.085 0.000 2.444 39 Q HA 0.096 4.436 4.340 0.000 0.000 0.206 39 Q C -0.135 175.870 176.000 0.009 0.000 0.948 39 Q CA 0.474 56.302 55.803 0.041 0.000 0.946 39 Q CB 0.263 29.020 28.738 0.031 0.000 1.027 39 Q HN 0.326 nan 8.270 nan 0.000 0.513 40 K N -1.135 119.290 120.400 0.042 0.000 3.251 40 K HA -0.147 4.173 4.320 0.000 0.000 0.282 40 K C 0.183 176.648 176.600 -0.224 0.000 1.201 40 K CA 0.248 56.429 56.287 -0.177 0.000 0.827 40 K CB -2.179 30.166 32.500 -0.258 0.000 1.286 40 K HN 0.465 nan 8.250 nan 0.000 0.503 53 V N 2.119 121.862 119.914 -0.286 0.000 2.409 53 V HA 0.525 4.645 4.120 0.000 0.000 0.291 53 V C -0.446 175.367 176.094 -0.469 0.000 1.020 53 V CA -0.725 61.291 62.300 -0.473 0.000 0.848 53 V CB 1.608 32.952 31.823 -0.798 0.000 0.990 53 V HN 0.870 nan 8.190 nan 0.000 0.430 54 E N 3.929 123.908 120.200 -0.370 0.000 2.202 54 E HA 0.528 4.878 4.350 0.000 0.000 0.272 54 E C -1.245 175.221 176.600 -0.223 0.000 0.951 54 E CA -0.614 55.651 56.400 -0.226 0.000 0.813 54 E CB 2.201 31.857 29.700 -0.073 0.000 1.151 54 E HN 0.398 nan 8.360 nan 0.000 0.398 55 F N 1.104 121.118 119.950 0.106 0.000 2.384 55 F HA 0.310 4.837 4.527 0.000 0.000 0.338 55 F C 0.453 176.310 175.800 0.095 0.000 1.103 55 F CA -0.554 57.532 58.000 0.143 0.000 1.157 55 F CB 0.635 39.710 39.000 0.126 0.000 1.167 55 F HN 0.134 nan 8.300 nan 0.000 0.529 56 L N 1.797 123.189 121.223 0.281 0.000 2.330 56 L HA 0.479 4.819 4.340 0.000 0.000 0.271 56 L C -0.372 176.594 176.870 0.160 0.000 1.013 56 L CA -1.431 53.516 54.840 0.177 0.000 0.816 56 L CB 1.431 43.571 42.059 0.135 0.000 1.287 56 L HN 0.437 nan 8.230 nan 0.000 0.435 57 Q N 2.607 122.477 119.800 0.116 0.000 2.311 57 Q HA 0.231 4.571 4.340 0.000 0.000 0.272 57 Q C -1.169 174.881 176.000 0.083 0.000 1.012 57 Q CA 0.618 56.475 55.803 0.089 0.000 0.891 57 Q CB 0.597 29.379 28.738 0.074 0.000 1.201 57 Q HN 0.301 nan 8.270 nan 0.000 0.391 58 K N 3.321 123.761 120.400 0.067 0.000 2.466 58 K HA 0.531 4.851 4.320 0.000 0.000 0.260 58 K C -0.950 175.669 176.600 0.032 0.000 1.011 58 K CA -0.808 55.510 56.287 0.051 0.000 0.871 58 K CB 1.336 33.868 32.500 0.053 0.000 1.404 58 K HN 0.610 nan 8.250 nan 0.000 0.450 59 L N 1.207 122.439 121.223 0.015 0.000 2.334 59 L HA 0.455 4.796 4.340 0.000 0.000 0.276 59 L C -0.030 176.841 176.870 0.001 0.000 1.014 59 L CA -0.873 53.969 54.840 0.005 0.000 0.815 59 L CB 1.719 43.774 42.059 -0.007 0.000 1.268 59 L HN 0.451 nan 8.230 nan 0.000 0.428 60 K N 3.113 123.517 120.400 0.006 0.000 2.263 60 K HA 0.481 4.801 4.320 0.000 0.000 0.272 60 K C -1.364 175.238 176.600 0.003 0.000 1.033 60 K CA -0.648 55.646 56.287 0.012 0.000 0.884 60 K CB 0.936 33.451 32.500 0.026 0.000 1.107 60 K HN 0.311 nan 8.250 nan 0.000 0.460 61 L N 3.903 125.123 121.223 -0.005 0.000 2.289 61 L HA 0.353 4.694 4.340 0.000 0.000 0.285 61 L C -0.372 176.498 176.870 0.001 0.000 1.049 61 L CA 0.147 54.981 54.840 -0.010 0.000 0.804 61 L CB 1.458 43.502 42.059 -0.025 0.000 1.195 61 L HN 0.678 nan 8.230 nan 0.000 0.428 62 E N 4.337 124.538 120.200 0.002 0.000 2.191 62 E HA 0.626 4.976 4.350 0.000 0.000 0.263 62 E C -1.231 175.370 176.600 0.002 0.000 0.881 62 E CA -0.354 56.051 56.400 0.009 0.000 0.757 62 E CB 2.047 31.753 29.700 0.011 0.000 1.147 62 E HN 0.383 nan 8.360 nan 0.000 0.414 63 I N 2.704 123.276 120.570 0.003 0.000 2.512 63 I HA 0.272 4.442 4.170 0.000 0.000 0.287 63 I C -0.842 175.278 176.117 0.004 0.000 1.069 63 I CA -0.943 60.356 61.300 -0.002 0.000 1.056 63 I CB 1.972 39.968 38.000 -0.008 0.000 1.229 63 I HN 0.183 nan 8.210 nan 0.000 0.429 64 V N 6.859 126.775 119.914 0.003 0.000 2.394 64 V HA 0.659 4.779 4.120 0.000 0.000 0.282 64 V C 0.041 176.140 176.094 0.009 0.000 1.031 64 V CA -0.491 61.813 62.300 0.008 0.000 0.881 64 V CB 1.670 33.498 31.823 0.008 0.000 0.982 64 V HN 0.559 nan 8.190 nan 0.000 0.451 65 V N 1.478 121.400 119.914 0.012 0.000 3.182 65 V HA 0.700 4.820 4.120 0.000 0.000 0.308 65 V C -0.408 175.698 176.094 0.020 0.000 1.240 65 V CA -1.106 61.203 62.300 0.016 0.000 1.063 65 V CB 2.037 33.869 31.823 0.015 0.000 1.076 65 V HN 0.641 nan 8.190 nan 0.000 0.446 66 E N 0.965 121.180 120.200 0.025 0.000 2.404 66 E HA 0.095 4.445 4.350 0.000 0.000 0.261 66 E C 0.414 177.026 176.600 0.020 0.000 1.074 66 E CA 0.053 56.467 56.400 0.024 0.000 0.917 66 E CB 0.826 30.543 29.700 0.029 0.000 0.965 66 E HN 0.778 nan 8.360 nan 0.000 0.433 67 D N 1.772 122.182 120.400 0.017 0.000 2.149 67 D HA -0.203 4.437 4.640 0.000 0.000 0.194 67 D C 1.423 177.732 176.300 0.015 0.000 1.001 67 D CA 2.003 56.012 54.000 0.015 0.000 0.849 67 D CB -0.162 40.646 40.800 0.012 0.000 0.939 67 D HN 0.541 nan 8.370 nan 0.000 0.449 68 A N 0.141 122.971 122.820 0.016 0.000 2.206 68 A HA -0.088 4.232 4.320 0.000 0.000 0.211 68 A C 1.809 179.404 177.584 0.018 0.000 1.158 68 A CA 0.595 52.641 52.037 0.016 0.000 0.761 68 A CB -0.259 18.750 19.000 0.016 0.000 0.801 68 A HN 0.244 nan 8.150 nan 0.000 0.473 69 Q N -0.865 118.947 119.800 0.021 0.000 2.408 69 Q HA 0.089 4.429 4.340 0.000 0.000 0.205 69 Q C 1.593 177.601 176.000 0.013 0.000 0.919 69 Q CA 0.386 56.202 55.803 0.021 0.000 0.932 69 Q CB 0.069 28.823 28.738 0.026 0.000 1.058 69 Q HN 0.420 nan 8.270 nan 0.000 0.517 70 V N 1.780 121.701 119.914 0.011 0.000 2.282 70 V HA -0.306 3.815 4.120 0.000 0.000 0.249 70 V C 1.522 177.618 176.094 0.003 0.000 1.057 70 V CA 2.223 64.527 62.300 0.007 0.000 1.032 70 V CB -0.403 31.426 31.823 0.010 0.000 0.645 70 V HN 0.350 nan 8.190 nan 0.000 0.447 71 D N -0.238 120.164 120.400 0.004 0.000 2.123 71 D HA -0.145 4.495 4.640 0.000 0.000 0.196 71 D C 2.290 178.589 176.300 -0.002 0.000 0.992 71 D CA 1.923 55.923 54.000 0.001 0.000 0.833 71 D CB -0.466 40.336 40.800 0.003 0.000 0.954 71 D HN 0.428 nan 8.370 nan 0.000 0.455 72 T N 0.283 114.838 114.554 0.002 0.000 2.777 72 T HA -0.078 4.272 4.350 0.000 0.000 0.266 72 T C 2.251 176.947 174.700 -0.006 0.000 1.040 72 T CA 0.720 62.820 62.100 0.001 0.000 1.141 72 T CB -0.309 68.564 68.868 0.008 0.000 0.868 72 T HN -0.024 nan 8.240 nan 0.000 0.444 73 V N 1.376 121.286 119.914 -0.006 0.000 2.343 73 V HA -0.128 3.992 4.120 0.000 0.000 0.247 73 V C 2.376 178.457 176.094 -0.021 0.000 1.051 73 V CA 1.408 63.700 62.300 -0.014 0.000 1.036 73 V CB -0.627 31.189 31.823 -0.011 0.000 0.654 73 V HN 0.472 nan 8.190 nan 0.000 0.451 74 I N 0.091 120.649 120.570 -0.019 0.000 2.179 74 I HA -0.246 3.924 4.170 0.000 0.000 0.242 74 I C 2.318 178.418 176.117 -0.028 0.000 1.088 74 I CA 1.684 62.967 61.300 -0.028 0.000 1.357 74 I CB -0.540 37.446 38.000 -0.024 0.000 1.051 74 I HN 0.300 nan 8.210 nan 0.000 0.409 75 D N 0.902 121.290 120.400 -0.020 0.000 2.123 75 D HA -0.161 4.479 4.640 0.000 0.000 0.196 75 D C 2.202 178.488 176.300 -0.024 0.000 0.992 75 D CA 1.159 55.148 54.000 -0.019 0.000 0.833 75 D CB -0.168 40.625 40.800 -0.012 0.000 0.954 75 D HN 0.200 nan 8.370 nan 0.000 0.455 76 K N 0.399 120.785 120.400 -0.024 0.000 2.103 76 K HA 0.041 4.361 4.320 0.000 0.000 0.204 76 K C 2.397 178.973 176.600 -0.039 0.000 1.052 76 K CA 0.187 56.458 56.287 -0.028 0.000 0.945 76 K CB -0.343 32.142 32.500 -0.025 0.000 0.722 76 K HN 0.279 nan 8.250 nan 0.000 0.443 77 I N 0.802 121.346 120.570 -0.044 0.000 2.163 77 I HA -0.263 3.907 4.170 0.000 0.000 0.243 77 I C 2.282 178.362 176.117 -0.061 0.000 1.085 77 I CA 1.024 62.290 61.300 -0.058 0.000 1.347 77 I CB -0.424 37.538 38.000 -0.063 0.000 1.044 77 I HN -0.172 nan 8.210 nan 0.000 0.408 78 V N 1.013 120.895 119.914 -0.053 0.000 2.427 78 V HA -0.255 3.865 4.120 0.000 0.000 0.248 78 V C 2.674 178.742 176.094 -0.043 0.000 1.051 78 V CA 1.947 64.217 62.300 -0.050 0.000 1.048 78 V CB -0.889 30.909 31.823 -0.041 0.000 0.666 78 V HN 0.496 nan 8.190 nan 0.000 0.456 79 A N -0.348 122.450 122.820 -0.037 0.000 1.968 79 A HA 0.035 4.356 4.320 0.000 0.000 0.217 79 A C 2.315 179.877 177.584 -0.038 0.000 1.169 79 A CA 1.833 53.852 52.037 -0.030 0.000 0.638 79 A CB -0.472 18.514 19.000 -0.023 0.000 0.812 79 A HN 0.544 nan 8.150 nan 0.000 0.446 80 A N -0.772 122.018 122.820 -0.050 0.000 1.943 80 A HA 0.461 4.781 4.320 0.000 0.000 0.213 80 A C 2.278 179.804 177.584 -0.096 0.000 1.181 80 A CA 1.334 53.333 52.037 -0.065 0.000 0.653 80 A CB -0.560 18.400 19.000 -0.067 0.000 0.833 80 A HN 0.903 nan 8.150 nan 0.000 0.451 81 A N -0.733 122.027 122.820 -0.100 0.000 2.132 81 A HA 0.191 4.511 4.320 0.000 0.000 0.213 81 A C 1.432 178.954 177.584 -0.103 0.000 1.154 81 A CA 0.005 51.963 52.037 -0.132 0.000 0.753 81 A CB -0.230 18.697 19.000 -0.121 0.000 0.826 81 A HN 0.422 nan 8.150 nan 0.000 0.469 82 R N 0.599 121.060 120.500 -0.065 0.000 2.491 82 R HA 0.211 4.551 4.340 0.000 0.000 0.283 82 R C 0.993 177.285 176.300 -0.013 0.000 1.072 82 R CA 1.030 57.108 56.100 -0.037 0.000 1.048 82 R CB 0.460 30.745 30.300 -0.026 0.000 0.983 82 R HN 0.353 nan 8.270 nan 0.000 0.450 83 T N -0.360 114.201 114.554 0.012 0.000 2.958 83 T HA 0.226 4.576 4.350 0.000 0.000 0.256 83 T C 1.165 175.885 174.700 0.035 0.000 0.983 83 T CA 0.466 62.593 62.100 0.045 0.000 0.924 83 T CB 0.678 69.603 68.868 0.096 0.000 1.136 83 T HN 0.765 nan 8.240 nan 0.000 0.506 84 G N 1.255 110.069 108.800 0.022 0.000 2.213 84 G HA2 -0.172 3.788 3.960 0.000 0.000 0.236 84 G HA3 -0.172 3.788 3.960 0.000 0.000 0.236 84 G C -0.169 174.745 174.900 0.022 0.000 0.991 84 G CA 0.026 45.137 45.100 0.019 0.000 0.629 84 G HN 0.609 nan 8.290 nan 0.000 0.517 85 E N 0.792 121.011 120.200 0.032 0.000 2.248 85 E HA 0.517 4.867 4.350 0.000 0.000 0.272 85 E C 1.223 177.842 176.600 0.031 0.000 1.008 85 E CA -0.633 55.787 56.400 0.033 0.000 0.856 85 E CB 1.519 31.245 29.700 0.044 0.000 1.120 85 E HN 0.814 nan 8.360 nan 0.000 0.397 86 I N -1.825 118.762 120.570 0.029 0.000 2.775 86 I HA 0.256 4.426 4.170 0.000 0.000 0.290 86 I C 0.994 177.134 176.117 0.039 0.000 1.203 86 I CA 0.720 62.038 61.300 0.030 0.000 1.433 86 I CB 0.008 38.026 38.000 0.029 0.000 1.354 86 I HN 0.643 nan 8.210 nan 0.000 0.579 87 G N 3.504 112.326 108.800 0.037 0.000 2.163 87 G HA2 -0.226 3.734 3.960 0.000 0.000 0.213 87 G HA3 -0.226 3.734 3.960 0.000 0.000 0.213 87 G C 0.376 175.295 174.900 0.031 0.000 0.991 87 G CA 0.206 45.333 45.100 0.044 0.000 0.653 87 G HN 0.749 nan 8.290 nan 0.000 0.518 88 D N 0.777 121.186 120.400 0.015 0.000 2.265 88 D HA 0.328 4.968 4.640 0.000 0.000 0.208 88 D C 1.810 178.088 176.300 -0.036 0.000 0.977 88 D CA 2.617 56.612 54.000 -0.008 0.000 0.871 88 D CB -0.102 40.688 40.800 -0.016 0.000 0.925 88 D HN 1.755 nan 8.370 nan 0.000 0.485 89 G N -0.763 108.015 108.800 -0.037 0.000 2.498 89 G HA2 -0.092 3.868 3.960 0.000 0.000 0.651 89 G HA3 -0.092 3.868 3.960 0.000 0.000 0.651 89 G C -0.911 173.910 174.900 -0.131 0.000 1.284 89 G CA -0.742 44.314 45.100 -0.074 0.000 0.950 89 G HN 0.104 nan 8.290 nan 0.000 0.511 90 K N -0.942 119.319 120.400 -0.232 0.000 2.532 90 K HA 0.671 4.991 4.320 0.000 0.000 0.265 90 K C -0.990 175.260 176.600 -0.584 0.000 0.948 90 K CA -0.855 55.179 56.287 -0.421 0.000 0.842 90 K CB 2.417 34.565 32.500 -0.586 0.000 1.392 90 K HN 0.508 nan 8.250 nan 0.000 0.436 91 I N 1.968 122.178 120.570 -0.601 0.000 2.509 91 I HA 0.446 4.616 4.170 0.000 0.000 0.293 91 I C -1.185 174.626 176.117 -0.511 0.000 1.020 91 I CA -0.802 60.216 61.300 -0.470 0.000 1.088 91 I CB 1.114 38.989 38.000 -0.209 0.000 1.267 91 I HN 0.340 nan 8.210 nan 0.000 0.430 92 F N 4.853 124.795 119.950 -0.014 0.000 2.540 92 F HA 0.617 5.145 4.527 0.000 0.000 0.317 92 F C -0.280 175.514 175.800 -0.011 0.000 1.104 92 F CA -1.019 56.973 58.000 -0.012 0.000 0.913 92 F CB 1.932 40.923 39.000 -0.015 0.000 1.170 92 F HN -0.060 nan 8.300 nan 0.000 0.450 93 V N 2.326 122.342 119.914 0.170 0.000 2.487 93 V HA 0.767 4.888 4.120 0.000 0.000 0.298 93 V C -0.539 175.599 176.094 0.074 0.000 1.028 93 V CA -0.661 61.693 62.300 0.090 0.000 0.860 93 V CB 1.665 33.519 31.823 0.052 0.000 0.991 93 V HN 0.860 nan 8.190 nan 0.000 0.427 94 S N 4.958 120.689 115.700 0.052 0.000 2.627 94 S HA 0.802 5.272 4.470 0.000 0.000 0.283 94 S C -3.254 171.358 174.600 0.021 0.000 1.127 94 S CA -1.769 56.450 58.200 0.030 0.000 0.863 94 S CB 2.577 65.788 63.200 0.019 0.000 1.121 94 S HN 0.479 nan 8.310 nan 0.000 0.479 95 P HA 0.397 nan 4.420 nan 0.000 0.275 95 P C -1.045 176.260 177.300 0.008 0.000 1.227 95 P CA -0.430 62.676 63.100 0.010 0.000 0.781 95 P CB 0.774 32.478 31.700 0.007 0.000 0.906 96 V N 3.532 123.452 119.914 0.009 0.000 2.448 96 V HA 0.158 4.278 4.120 0.000 0.000 0.295 96 V C 0.792 176.889 176.094 0.006 0.000 1.025 96 V CA -0.106 62.198 62.300 0.007 0.000 0.859 96 V CB 1.548 33.376 31.823 0.008 0.000 0.988 96 V HN 0.474 nan 8.190 nan 0.000 0.431 97 D N 2.363 122.766 120.400 0.004 0.000 2.240 97 D HA 0.076 4.716 4.640 0.000 0.000 0.206 97 D C 0.648 176.951 176.300 0.005 0.000 0.963 97 D CA 0.808 54.810 54.000 0.004 0.000 0.863 97 D CB 0.667 41.469 40.800 0.002 0.000 0.973 97 D HN 0.574 nan 8.370 nan 0.000 0.501 98 Q N -0.503 119.299 119.800 0.005 0.000 2.340 98 Q HA 0.407 4.747 4.340 0.000 0.000 0.276 98 Q C -1.664 174.340 176.000 0.006 0.000 1.048 98 Q CA -0.392 55.414 55.803 0.005 0.000 0.832 98 Q CB 2.254 30.994 28.738 0.004 0.000 1.373 98 Q HN -0.205 nan 8.270 nan 0.000 0.409 99 T N 3.206 117.764 114.554 0.007 0.000 2.876 99 T HA 0.794 5.144 4.350 0.000 0.000 0.289 99 T C -1.080 173.625 174.700 0.008 0.000 1.014 99 T CA -0.381 61.723 62.100 0.008 0.000 0.986 99 T CB 0.725 69.599 68.868 0.010 0.000 1.021 99 T HN 0.467 nan 8.240 nan 0.000 0.458 100 I N 1.709 122.283 120.570 0.006 0.000 2.607 100 I HA 0.442 4.612 4.170 0.000 0.000 0.290 100 I C -0.124 175.996 176.117 0.006 0.000 1.129 100 I CA -0.741 60.563 61.300 0.006 0.000 1.042 100 I CB 2.091 40.094 38.000 0.005 0.000 1.242 100 I HN 0.401 nan 8.210 nan 0.000 0.421 101 R N 5.645 126.149 120.500 0.008 0.000 2.202 101 R HA 0.478 4.818 4.340 0.000 0.000 0.334 101 R C 0.625 176.928 176.300 0.005 0.000 1.036 101 R CA -0.264 55.840 56.100 0.007 0.000 0.878 101 R CB 0.600 30.906 30.300 0.010 0.000 1.067 101 R HN 0.771 nan 8.270 nan 0.000 0.457 102 I N 3.704 124.276 120.570 0.003 0.000 2.208 102 I HA -0.321 3.849 4.170 0.000 0.000 0.245 102 I C 2.514 178.633 176.117 0.003 0.000 1.097 102 I CA 1.361 62.663 61.300 0.002 0.000 1.363 102 I CB -0.250 37.751 38.000 0.001 0.000 1.051 102 I HN 0.716 nan 8.210 nan 0.000 0.413 103 R N 0.690 121.192 120.500 0.003 0.000 2.091 103 R HA -0.195 4.145 4.340 0.000 0.000 0.238 103 R C 2.182 178.486 176.300 0.005 0.000 1.136 103 R CA 2.341 58.443 56.100 0.004 0.000 0.959 103 R CB -0.151 30.152 30.300 0.004 0.000 0.856 103 R HN 0.507 nan 8.270 nan 0.000 0.437 104 T N -5.082 109.476 114.554 0.007 0.000 2.971 104 T HA 0.258 4.608 4.350 0.000 0.000 0.252 104 T C 1.278 175.983 174.700 0.008 0.000 1.022 104 T CA 0.409 62.514 62.100 0.008 0.000 0.980 104 T CB 0.907 69.782 68.868 0.011 0.000 1.044 104 T HN 0.404 nan 8.240 nan 0.000 0.501 105 G N 1.645 110.449 108.800 0.007 0.000 2.162 105 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 105 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 105 G C -0.167 174.738 174.900 0.008 0.000 0.976 105 G CA 0.257 45.361 45.100 0.007 0.000 0.655 105 G HN 0.688 nan 8.290 nan 0.000 0.533 106 E N 0.237 120.443 120.200 0.011 0.000 2.418 106 E HA 0.438 4.788 4.350 0.000 0.000 0.261 106 E C 0.506 177.113 176.600 0.012 0.000 1.070 106 E CA 0.443 56.851 56.400 0.013 0.000 0.931 106 E CB 0.473 30.184 29.700 0.018 0.000 0.954 106 E HN 0.389 nan 8.360 nan 0.000 0.439 107 K N 2.101 122.509 120.400 0.013 0.000 2.328 107 K HA 0.253 4.573 4.320 0.000 0.000 0.246 107 K C -0.094 176.514 176.600 0.014 0.000 0.955 107 K CA -0.871 55.423 56.287 0.012 0.000 0.817 107 K CB 1.412 33.917 32.500 0.009 0.000 1.208 107 K HN 0.451 nan 8.250 nan 0.000 0.432 108 N N 0.607 119.315 118.700 0.013 0.000 1.194 108 N HA -0.388 4.352 4.740 0.000 0.000 0.131 108 N C 1.184 176.706 175.510 0.020 0.000 0.688 108 N CA 2.074 55.133 53.050 0.015 0.000 0.927 108 N CB -1.500 36.995 38.487 0.012 0.000 1.224 108 N HN 0.744 nan 8.380 nan 0.000 0.529 109 A N 0.627 123.459 122.820 0.021 0.000 1.927 109 A HA -0.231 4.089 4.320 0.000 0.000 0.220 109 A C 1.734 179.340 177.584 0.037 0.000 1.185 109 A CA 2.675 54.729 52.037 0.029 0.000 0.639 109 A CB -0.713 18.302 19.000 0.025 0.000 0.820 109 A HN 0.644 nan 8.150 nan 0.000 0.451 110 D N -0.094 120.325 120.400 0.031 0.000 2.117 110 D HA -0.056 4.584 4.640 0.000 0.000 0.197 110 D C 2.185 178.508 176.300 0.039 0.000 0.987 110 D CA 1.608 55.630 54.000 0.036 0.000 0.829 110 D CB -0.492 40.324 40.800 0.027 0.000 0.961 110 D HN 0.457 nan 8.370 nan 0.000 0.460 111 A N 0.481 123.318 122.820 0.029 0.000 2.067 111 A HA -0.096 4.225 4.320 0.000 0.000 0.219 111 A C 2.000 179.599 177.584 0.025 0.000 1.158 111 A CA 0.690 52.742 52.037 0.024 0.000 0.661 111 A CB -0.219 18.791 19.000 0.017 0.000 0.801 111 A HN 0.108 nan 8.150 nan 0.000 0.452 112 I N -0.537 120.052 120.570 0.031 0.000 2.703 112 I HA 0.019 4.190 4.170 0.000 0.000 0.259 112 I C 1.436 177.582 176.117 0.049 0.000 1.151 112 I CA 0.373 61.692 61.300 0.032 0.000 1.470 112 I CB -1.212 36.807 38.000 0.033 0.000 1.112 112 I HN 0.249 nan 8.210 nan 0.000 0.437 113 S N 1.641 117.387 115.700 0.076 0.000 2.546 113 S HA 0.154 4.624 4.470 0.000 0.000 0.290 113 S C 1.365 176.028 174.600 0.105 0.000 1.290 113 S CA 0.221 58.503 58.200 0.137 0.000 1.069 113 S CB 0.721 64.026 63.200 0.175 0.000 0.846 113 S HN 0.350 nan 8.310 nan 0.000 0.495 114 A N 6.388 129.251 122.820 0.073 0.000 2.239 114 A HA 0.171 4.491 4.320 0.000 0.000 0.209 114 A C 0.726 178.151 177.584 -0.264 0.000 1.171 114 A CA -0.088 51.864 52.037 -0.142 0.000 0.768 114 A CB -0.139 18.675 19.000 -0.310 0.000 0.790 114 A HN 0.829 nan 8.150 nan 0.000 0.478 115 W N 0.000 121.299 121.300 -0.002 0.000 2.388 115 W HA 0.000 4.660 4.660 0.000 0.000 0.303 115 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 115 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535