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 1no4_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLKPEEHEDI LNKLLDPELA QSERTEALQQ LRVNYGSFVS EYNDLTKSHE DATA SEQUENCE KLAAEKDDLI VSNSKLFRQI GLTEK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.315 177.300 0.025 0.000 0.000 2 P CA 0.000 63.052 63.100 -0.080 0.000 0.000 2 P CB 0.000 31.639 31.700 -0.101 0.000 0.000 3 L N 1.046 122.339 121.223 0.117 0.000 2.453 3 L HA 0.197 4.538 4.340 0.001 0.000 0.272 3 L C 0.543 177.485 176.870 0.120 0.000 1.182 3 L CA -0.123 54.793 54.840 0.126 0.000 0.858 3 L CB 0.093 42.263 42.059 0.185 0.000 1.120 3 L HN 0.235 nan 8.230 nan 0.000 0.474 4 K N 4.422 124.875 120.400 0.089 0.000 2.355 4 K HA 0.079 4.399 4.320 0.001 0.000 0.270 4 K C -1.634 175.029 176.600 0.104 0.000 1.003 4 K CA -1.361 54.973 56.287 0.078 0.000 0.957 4 K CB 0.246 32.779 32.500 0.055 0.000 0.939 4 K HN 0.293 nan 8.250 nan 0.000 0.482 5 P HA -0.254 nan 4.420 nan 0.000 0.217 5 P C 1.006 178.377 177.300 0.118 0.000 1.151 5 P CA 1.309 64.467 63.100 0.097 0.000 0.849 5 P CB 0.207 31.944 31.700 0.063 0.000 0.787 6 E N -0.130 120.120 120.200 0.083 0.000 2.106 6 E HA -0.209 4.142 4.350 0.001 0.000 0.192 6 E C 1.749 178.394 176.600 0.074 0.000 0.984 6 E CA 1.012 57.452 56.400 0.068 0.000 0.806 6 E CB -0.139 29.588 29.700 0.046 0.000 0.750 6 E HN 0.342 nan 8.360 nan 0.000 0.458 7 E N -0.445 119.806 120.200 0.086 0.000 2.150 7 E HA -0.200 4.150 4.350 0.001 0.000 0.193 7 E C 2.147 178.808 176.600 0.102 0.000 0.985 7 E CA 0.740 57.187 56.400 0.080 0.000 0.814 7 E CB -0.244 29.504 29.700 0.080 0.000 0.752 7 E HN 0.400 nan 8.360 nan 0.000 0.466 8 H N 0.842 119.935 119.070 0.039 0.000 2.357 8 H HA -0.118 4.438 4.556 0.000 0.000 0.301 8 H C 2.060 177.399 175.328 0.019 0.000 1.082 8 H CA 1.574 57.643 56.048 0.036 0.000 1.342 8 H CB 0.434 30.224 29.762 0.046 0.000 1.389 8 H HN 0.047 nan 8.280 nan 0.000 0.511 9 E N 0.844 121.088 120.200 0.074 0.000 2.085 9 E HA -0.147 4.203 4.350 0.001 0.000 0.194 9 E C 1.806 178.384 176.600 -0.036 0.000 0.994 9 E CA 1.658 58.064 56.400 0.010 0.000 0.801 9 E CB -0.255 29.475 29.700 0.049 0.000 0.743 9 E HN 0.489 nan 8.360 nan 0.000 0.453 10 D N -0.312 120.079 120.400 -0.015 0.000 2.178 10 D HA -0.137 4.504 4.640 0.001 0.000 0.201 10 D C 2.009 178.281 176.300 -0.047 0.000 0.980 10 D CA 0.947 54.934 54.000 -0.021 0.000 0.842 10 D CB -0.128 40.670 40.800 -0.002 0.000 0.948 10 D HN 0.339 nan 8.370 nan 0.000 0.472 11 I N 0.441 120.963 120.570 -0.080 0.000 2.286 11 I HA -0.180 3.991 4.170 0.001 0.000 0.245 11 I C 2.373 178.413 176.117 -0.128 0.000 1.104 11 I CA 0.485 61.724 61.300 -0.101 0.000 1.397 11 I CB -0.081 37.845 38.000 -0.124 0.000 1.072 11 I HN -0.045 nan 8.210 nan 0.000 0.417 12 L N 0.435 121.547 121.223 -0.186 0.000 2.046 12 L HA -0.220 4.120 4.340 0.001 0.000 0.208 12 L C 2.274 179.093 176.870 -0.085 0.000 1.077 12 L CA 1.319 56.066 54.840 -0.155 0.000 0.747 12 L CB -0.844 41.112 42.059 -0.171 0.000 0.896 12 L HN 0.360 nan 8.230 nan 0.000 0.432 13 N N 0.375 119.036 118.700 -0.065 0.000 2.188 13 N HA -0.195 4.545 4.740 0.001 0.000 0.184 13 N C 1.835 177.323 175.510 -0.037 0.000 1.018 13 N CA 1.135 54.161 53.050 -0.041 0.000 0.858 13 N CB -0.043 38.427 38.487 -0.028 0.000 0.989 13 N HN 0.362 nan 8.380 nan 0.000 0.426 14 K N 1.361 121.737 120.400 -0.040 0.000 2.057 14 K HA -0.013 4.308 4.320 0.001 0.000 0.207 14 K C 1.904 178.483 176.600 -0.034 0.000 1.049 14 K CA 0.771 57.039 56.287 -0.032 0.000 0.931 14 K CB -0.081 32.400 32.500 -0.031 0.000 0.714 14 K HN 0.071 nan 8.250 nan 0.000 0.440 15 L N 1.271 122.467 121.223 -0.045 0.000 2.549 15 L HA -0.096 4.244 4.340 0.001 0.000 0.229 15 L C 2.111 178.959 176.870 -0.037 0.000 1.158 15 L CA -0.126 54.688 54.840 -0.043 0.000 0.842 15 L CB -0.203 41.823 42.059 -0.055 0.000 0.952 15 L HN 0.239 nan 8.230 nan 0.000 0.452 16 L N -0.348 120.854 121.223 -0.035 0.000 2.217 16 L HA -0.019 4.322 4.340 0.001 0.000 0.211 16 L C 0.976 177.833 176.870 -0.022 0.000 1.107 16 L CA 1.284 56.107 54.840 -0.029 0.000 0.783 16 L CB -0.317 41.726 42.059 -0.027 0.000 0.919 16 L HN 0.102 nan 8.230 nan 0.000 0.442 17 D N -0.382 120.006 120.400 -0.021 0.000 2.338 17 D HA 0.077 4.718 4.640 0.001 0.000 0.255 17 D C -1.680 174.611 176.300 -0.016 0.000 1.237 17 D CA -1.869 52.121 54.000 -0.017 0.000 0.883 17 D CB 1.537 42.328 40.800 -0.015 0.000 1.087 17 D HN 0.100 nan 8.370 nan 0.000 0.485 18 P HA -0.058 nan 4.420 nan 0.000 0.225 18 P C 0.585 177.878 177.300 -0.011 0.000 1.148 18 P CA 0.660 63.752 63.100 -0.013 0.000 0.779 18 P CB 0.411 32.104 31.700 -0.012 0.000 0.780 19 E N -0.892 119.301 120.200 -0.011 0.000 2.489 19 E HA 0.047 4.398 4.350 0.001 0.000 0.193 19 E C 0.626 177.221 176.600 -0.009 0.000 1.057 19 E CA -0.240 56.154 56.400 -0.009 0.000 0.866 19 E CB -0.353 29.343 29.700 -0.008 0.000 0.916 19 E HN 0.225 nan 8.360 nan 0.000 0.500 20 L N 1.655 122.871 121.223 -0.011 0.000 2.490 20 L HA 0.084 4.425 4.340 0.001 0.000 0.274 20 L C 0.106 176.970 176.870 -0.009 0.000 1.201 20 L CA -0.147 54.687 54.840 -0.011 0.000 0.869 20 L CB 0.487 42.537 42.059 -0.014 0.000 1.123 20 L HN -0.018 nan 8.230 nan 0.000 0.484 21 A N 3.862 126.677 122.820 -0.008 0.000 2.540 21 A HA 0.060 4.381 4.320 0.001 0.000 0.239 21 A C 0.998 178.577 177.584 -0.007 0.000 1.061 21 A CA 0.253 52.286 52.037 -0.007 0.000 0.758 21 A CB 0.100 19.097 19.000 -0.005 0.000 0.991 21 A HN 0.907 nan 8.150 nan 0.000 0.502 22 Q N 2.293 122.089 119.800 -0.007 0.000 2.234 22 Q HA -0.145 4.196 4.340 0.001 0.000 0.206 22 Q C 2.130 178.127 176.000 -0.006 0.000 0.980 22 Q CA 2.387 58.185 55.803 -0.007 0.000 0.869 22 Q CB -0.335 28.399 28.738 -0.006 0.000 0.912 22 Q HN 0.912 nan 8.270 nan 0.000 0.436 23 S N -0.309 115.388 115.700 -0.005 0.000 2.348 23 S HA -0.194 4.277 4.470 0.001 0.000 0.221 23 S C 1.693 176.291 174.600 -0.004 0.000 1.033 23 S CA 1.529 59.727 58.200 -0.003 0.000 1.010 23 S CB -0.260 62.939 63.200 -0.002 0.000 0.891 23 S HN 0.579 nan 8.310 nan 0.000 0.442 24 E N 0.363 120.560 120.200 -0.005 0.000 2.153 24 E HA -0.154 4.197 4.350 0.001 0.000 0.194 24 E C 2.376 178.970 176.600 -0.009 0.000 0.988 24 E CA 0.852 57.248 56.400 -0.006 0.000 0.811 24 E CB -0.156 29.540 29.700 -0.007 0.000 0.746 24 E HN 0.490 nan 8.360 nan 0.000 0.466 25 R N 0.733 121.226 120.500 -0.011 0.000 2.070 25 R HA -0.147 4.193 4.340 0.001 0.000 0.233 25 R C 2.558 178.850 176.300 -0.012 0.000 1.137 25 R CA 2.176 58.268 56.100 -0.014 0.000 0.945 25 R CB -0.457 29.835 30.300 -0.014 0.000 0.845 25 R HN 0.239 nan 8.270 nan 0.000 0.430 26 T N -1.579 112.969 114.554 -0.008 0.000 2.788 26 T HA -0.124 4.227 4.350 0.001 0.000 0.268 26 T C 1.572 176.270 174.700 -0.003 0.000 1.044 26 T CA 1.523 63.620 62.100 -0.006 0.000 1.139 26 T CB -0.256 68.610 68.868 -0.003 0.000 0.867 26 T HN 0.431 nan 8.240 nan 0.000 0.454 27 E N 1.570 121.769 120.200 -0.002 0.000 2.017 27 E HA 0.012 4.362 4.350 0.001 0.000 0.193 27 E C 2.768 179.369 176.600 0.001 0.000 0.997 27 E CA 1.052 57.453 56.400 0.001 0.000 0.804 27 E CB -0.463 29.238 29.700 0.001 0.000 0.757 27 E HN 0.640 nan 8.360 nan 0.000 0.448 28 A N 1.196 124.013 122.820 -0.006 0.000 1.917 28 A HA -0.205 4.116 4.320 0.001 0.000 0.219 28 A C 2.131 179.708 177.584 -0.011 0.000 1.182 28 A CA 1.224 53.254 52.037 -0.011 0.000 0.633 28 A CB -0.594 18.392 19.000 -0.023 0.000 0.819 28 A HN 0.146 nan 8.150 nan 0.000 0.448 29 L N -0.532 120.683 121.223 -0.014 0.000 2.127 29 L HA -0.169 4.171 4.340 0.001 0.000 0.211 29 L C 2.597 179.468 176.870 0.002 0.000 1.089 29 L CA 1.695 56.526 54.840 -0.014 0.000 0.757 29 L CB -0.873 41.176 42.059 -0.016 0.000 0.899 29 L HN 0.411 nan 8.230 nan 0.000 0.434 30 Q N -0.728 119.078 119.800 0.009 0.000 2.079 30 Q HA -0.183 4.158 4.340 0.001 0.000 0.200 30 Q C 2.167 178.188 176.000 0.036 0.000 0.974 30 Q CA 1.349 57.165 55.803 0.021 0.000 0.840 30 Q CB -0.058 28.691 28.738 0.018 0.000 0.898 30 Q HN 0.609 nan 8.270 nan 0.000 0.430 31 Q N 0.080 119.900 119.800 0.034 0.000 2.096 31 Q HA -0.147 4.193 4.340 0.001 0.000 0.204 31 Q C 2.289 178.336 176.000 0.078 0.000 0.982 31 Q CA 1.179 57.013 55.803 0.051 0.000 0.850 31 Q CB -0.186 28.577 28.738 0.041 0.000 0.901 31 Q HN 0.337 nan 8.270 nan 0.000 0.422 32 L N 0.073 121.335 121.223 0.064 0.000 2.083 32 L HA -0.197 4.143 4.340 0.001 0.000 0.209 32 L C 2.671 179.609 176.870 0.112 0.000 1.083 32 L CA 1.238 56.134 54.840 0.094 0.000 0.752 32 L CB -0.413 41.666 42.059 0.034 0.000 0.899 32 L HN 0.203 nan 8.230 nan 0.000 0.433 33 R N 0.008 120.554 120.500 0.077 0.000 2.066 33 R HA -0.126 4.214 4.340 0.001 0.000 0.232 33 R C 2.255 178.632 176.300 0.127 0.000 1.131 33 R CA 1.413 57.567 56.100 0.090 0.000 0.955 33 R CB -0.208 30.124 30.300 0.053 0.000 0.851 33 R HN 0.075 nan 8.270 nan 0.000 0.432 34 V N 1.670 121.644 119.914 0.101 0.000 2.233 34 V HA -0.291 3.829 4.120 0.001 0.000 0.247 34 V C 2.106 178.277 176.094 0.129 0.000 1.050 34 V CA 2.253 64.611 62.300 0.097 0.000 1.010 34 V CB -0.945 30.921 31.823 0.071 0.000 0.637 34 V HN 0.519 nan 8.190 nan 0.000 0.444 35 N N -0.535 118.256 118.700 0.150 0.000 2.037 35 N HA -0.296 4.445 4.740 0.001 0.000 0.196 35 N C 1.843 177.508 175.510 0.257 0.000 1.034 35 N CA 2.237 55.403 53.050 0.192 0.000 0.861 35 N CB -0.437 38.181 38.487 0.218 0.000 1.039 35 N HN 0.518 nan 8.380 nan 0.000 0.427 36 Y N 0.513 120.881 120.300 0.113 0.000 2.224 36 Y HA -0.013 4.537 4.550 0.001 0.000 0.289 36 Y C 2.305 178.269 175.900 0.107 0.000 1.146 36 Y CA 1.711 59.863 58.100 0.087 0.000 1.182 36 Y CB -0.854 37.617 38.460 0.019 0.000 0.983 36 Y HN 0.182 nan 8.280 nan 0.000 0.524 37 G N -1.169 107.739 108.800 0.180 0.000 2.459 37 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 37 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 37 G C 1.923 176.858 174.900 0.057 0.000 1.183 37 G CA 1.261 46.419 45.100 0.098 0.000 0.776 37 G HN 0.424 nan 8.290 nan 0.000 0.552 38 S N 0.500 116.245 115.700 0.075 0.000 2.353 38 S HA -0.111 4.359 4.470 0.001 0.000 0.222 38 S C 1.962 176.594 174.600 0.052 0.000 1.035 38 S CA 1.189 59.417 58.200 0.048 0.000 1.025 38 S CB -0.491 62.732 63.200 0.038 0.000 0.902 38 S HN 0.293 nan 8.310 nan 0.000 0.440 39 F N 2.392 122.292 119.950 -0.083 0.000 2.063 39 F HA -0.202 4.326 4.527 0.002 0.000 0.298 39 F C 2.304 178.013 175.800 -0.152 0.000 1.109 39 F CA 1.111 59.034 58.000 -0.129 0.000 1.212 39 F CB -0.800 38.075 39.000 -0.208 0.000 0.973 39 F HN -0.025 nan 8.300 nan 0.000 0.480 40 V N -1.147 118.786 119.914 0.032 0.000 2.490 40 V HA -0.271 3.850 4.120 0.001 0.000 0.250 40 V C 2.564 178.709 176.094 0.085 0.000 1.061 40 V CA 1.811 64.100 62.300 -0.019 0.000 1.064 40 V CB -0.880 30.840 31.823 -0.173 0.000 0.670 40 V HN 0.492 nan 8.190 nan 0.000 0.461 41 S N -0.163 115.568 115.700 0.053 0.000 2.345 41 S HA -0.265 4.206 4.470 0.001 0.000 0.220 41 S C 2.099 176.723 174.600 0.039 0.000 1.031 41 S CA 1.944 60.168 58.200 0.040 0.000 0.996 41 S CB -0.303 62.911 63.200 0.023 0.000 0.882 41 S HN 0.700 nan 8.310 nan 0.000 0.445 42 E N -1.217 118.997 120.200 0.023 0.000 2.160 42 E HA -0.212 4.139 4.350 0.001 0.000 0.195 42 E C 1.837 178.454 176.600 0.029 0.000 0.991 42 E CA 1.353 57.744 56.400 -0.014 0.000 0.810 42 E CB -0.293 29.349 29.700 -0.097 0.000 0.742 42 E HN 0.778 nan 8.360 nan 0.000 0.466 43 Y N 1.069 121.358 120.300 -0.018 0.000 2.243 43 Y HA -0.041 4.509 4.550 0.000 0.000 0.293 43 Y C 1.673 177.573 175.900 -0.001 0.000 1.124 43 Y CA 1.919 60.026 58.100 0.012 0.000 1.159 43 Y CB -0.210 38.298 38.460 0.080 0.000 1.008 43 Y HN 0.068 nan 8.280 nan 0.000 0.527 44 N N -0.076 118.655 118.700 0.052 0.000 2.166 44 N HA -0.200 4.540 4.740 0.001 0.000 0.186 44 N C 1.108 176.566 175.510 -0.087 0.000 1.019 44 N CA 1.193 54.227 53.050 -0.027 0.000 0.856 44 N CB -0.113 38.397 38.487 0.039 0.000 0.993 44 N HN 0.374 nan 8.380 nan 0.000 0.426 45 D N 1.006 121.370 120.400 -0.060 0.000 2.097 45 D HA -0.107 4.534 4.640 0.001 0.000 0.197 45 D C 2.005 178.254 176.300 -0.084 0.000 0.984 45 D CA 0.517 54.483 54.000 -0.056 0.000 0.826 45 D CB -0.437 40.341 40.800 -0.036 0.000 0.973 45 D HN 0.098 nan 8.370 nan 0.000 0.460 46 L N 1.016 122.166 121.223 -0.121 0.000 2.042 46 L HA -0.164 4.177 4.340 0.001 0.000 0.210 46 L C 2.193 178.975 176.870 -0.147 0.000 1.076 46 L CA 1.747 56.512 54.840 -0.125 0.000 0.749 46 L CB -0.968 40.999 42.059 -0.153 0.000 0.893 46 L HN -0.032 nan 8.230 nan 0.000 0.432 47 T N -0.461 113.924 114.554 -0.281 0.000 2.684 47 T HA -0.213 4.138 4.350 0.001 0.000 0.267 47 T C 1.898 176.552 174.700 -0.077 0.000 1.036 47 T CA 1.812 63.761 62.100 -0.252 0.000 1.148 47 T CB -0.136 68.529 68.868 -0.337 0.000 0.863 47 T HN 0.368 nan 8.240 nan 0.000 0.436 48 K N 0.781 121.141 120.400 -0.067 0.000 2.057 48 K HA -0.006 4.315 4.320 0.001 0.000 0.206 48 K C 2.750 179.346 176.600 -0.007 0.000 1.050 48 K CA 1.168 57.440 56.287 -0.025 0.000 0.935 48 K CB -0.286 32.197 32.500 -0.027 0.000 0.715 48 K HN 0.180 nan 8.250 nan 0.000 0.439 49 S N 0.573 116.265 115.700 -0.012 0.000 2.382 49 S HA -0.202 4.269 4.470 0.001 0.000 0.228 49 S C 2.016 176.622 174.600 0.009 0.000 1.027 49 S CA 1.076 59.272 58.200 -0.008 0.000 0.991 49 S CB -0.287 62.904 63.200 -0.014 0.000 0.823 49 S HN 0.365 nan 8.310 nan 0.000 0.469 50 H N 0.850 119.879 119.070 -0.069 0.000 2.389 50 H HA 0.039 4.596 4.556 0.001 0.000 0.299 50 H C 1.866 177.166 175.328 -0.047 0.000 1.081 50 H CA 1.769 57.781 56.048 -0.060 0.000 1.345 50 H CB -0.119 29.597 29.762 -0.077 0.000 1.393 50 H HN 0.607 nan 8.280 nan 0.000 0.520 51 E N 0.529 120.784 120.200 0.091 0.000 2.106 51 E HA -0.135 4.216 4.350 0.001 0.000 0.192 51 E C 2.307 178.890 176.600 -0.027 0.000 0.984 51 E CA 0.571 56.997 56.400 0.042 0.000 0.806 51 E CB 0.156 29.883 29.700 0.045 0.000 0.750 51 E HN 0.371 nan 8.360 nan 0.000 0.458 52 K N 1.211 121.592 120.400 -0.032 0.000 2.025 52 K HA -0.118 4.202 4.320 0.001 0.000 0.207 52 K C 2.151 178.712 176.600 -0.065 0.000 1.049 52 K CA 0.807 57.070 56.287 -0.039 0.000 0.933 52 K CB -0.009 32.473 32.500 -0.030 0.000 0.714 52 K HN 0.061 nan 8.250 nan 0.000 0.438 53 L N 0.543 121.706 121.223 -0.100 0.000 2.046 53 L HA -0.179 4.162 4.340 0.001 0.000 0.208 53 L C 2.636 179.421 176.870 -0.143 0.000 1.077 53 L CA 1.282 56.047 54.840 -0.124 0.000 0.747 53 L CB -0.574 41.386 42.059 -0.165 0.000 0.896 53 L HN 0.326 nan 8.230 nan 0.000 0.432 54 A N -0.051 122.652 122.820 -0.194 0.000 1.908 54 A HA -0.204 4.116 4.320 0.001 0.000 0.218 54 A C 2.509 180.047 177.584 -0.078 0.000 1.181 54 A CA 1.848 53.793 52.037 -0.153 0.000 0.627 54 A CB -0.679 18.235 19.000 -0.142 0.000 0.818 54 A HN 0.430 nan 8.150 nan 0.000 0.445 55 A N -0.209 122.576 122.820 -0.059 0.000 1.873 55 A HA -0.157 4.163 4.320 0.001 0.000 0.215 55 A C 1.926 179.489 177.584 -0.035 0.000 1.186 55 A CA 1.606 53.621 52.037 -0.036 0.000 0.616 55 A CB -0.539 18.446 19.000 -0.026 0.000 0.823 55 A HN 0.637 nan 8.150 nan 0.000 0.442 56 E N -0.367 119.808 120.200 -0.042 0.000 2.077 56 E HA -0.211 4.139 4.350 0.001 0.000 0.193 56 E C 2.094 178.673 176.600 -0.036 0.000 0.989 56 E CA 1.323 57.701 56.400 -0.036 0.000 0.800 56 E CB -0.177 29.500 29.700 -0.038 0.000 0.746 56 E HN 0.660 nan 8.360 nan 0.000 0.452 57 K N 1.206 121.577 120.400 -0.048 0.000 2.063 57 K HA -0.252 4.069 4.320 0.001 0.000 0.208 57 K C 1.818 178.398 176.600 -0.033 0.000 1.048 57 K CA 1.917 58.177 56.287 -0.044 0.000 0.928 57 K CB -0.070 32.395 32.500 -0.059 0.000 0.713 57 K HN -0.021 nan 8.250 nan 0.000 0.442 58 D N 0.801 121.182 120.400 -0.032 0.000 2.092 58 D HA -0.189 4.451 4.640 0.001 0.000 0.193 58 D C 1.461 177.752 176.300 -0.015 0.000 0.994 58 D CA 1.762 55.750 54.000 -0.021 0.000 0.828 58 D CB -0.097 40.692 40.800 -0.019 0.000 0.963 58 D HN 0.215 nan 8.370 nan 0.000 0.450 59 D N -0.287 120.104 120.400 -0.015 0.000 2.123 59 D HA -0.129 4.511 4.640 0.001 0.000 0.196 59 D C 2.320 178.616 176.300 -0.008 0.000 0.992 59 D CA 0.592 54.587 54.000 -0.010 0.000 0.833 59 D CB -0.324 40.470 40.800 -0.010 0.000 0.954 59 D HN 0.328 nan 8.370 nan 0.000 0.455 60 L N 0.368 121.584 121.223 -0.012 0.000 2.017 60 L HA -0.127 4.213 4.340 0.001 0.000 0.208 60 L C 2.608 179.474 176.870 -0.007 0.000 1.073 60 L CA 0.768 55.602 54.840 -0.010 0.000 0.745 60 L CB -0.240 41.810 42.059 -0.015 0.000 0.894 60 L HN 0.008 nan 8.230 nan 0.000 0.432 61 I N -0.997 119.565 120.570 -0.012 0.000 2.252 61 I HA -0.241 3.929 4.170 0.001 0.000 0.245 61 I C 2.403 178.518 176.117 -0.004 0.000 1.102 61 I CA 0.868 62.160 61.300 -0.012 0.000 1.385 61 I CB -0.003 37.985 38.000 -0.019 0.000 1.064 61 I HN 0.018 nan 8.210 nan 0.000 0.414 62 V N 0.773 120.686 119.914 -0.001 0.000 2.295 62 V HA -0.289 3.832 4.120 0.001 0.000 0.246 62 V C 2.580 178.683 176.094 0.015 0.000 1.049 62 V CA 2.334 64.638 62.300 0.006 0.000 1.024 62 V CB -0.823 31.002 31.823 0.004 0.000 0.648 62 V HN 0.600 nan 8.190 nan 0.000 0.447 63 S N 0.119 115.827 115.700 0.013 0.000 2.453 63 S HA -0.199 4.271 4.470 0.001 0.000 0.231 63 S C 1.888 176.508 174.600 0.034 0.000 1.005 63 S CA 1.352 59.564 58.200 0.021 0.000 0.949 63 S CB -0.816 62.392 63.200 0.014 0.000 0.774 63 S HN 0.688 nan 8.310 nan 0.000 0.510 64 N N 1.632 120.348 118.700 0.027 0.000 2.120 64 N HA -0.111 4.630 4.740 0.001 0.000 0.188 64 N C 1.551 177.105 175.510 0.073 0.000 1.024 64 N CA 1.675 54.748 53.050 0.038 0.000 0.852 64 N CB -0.336 38.156 38.487 0.009 0.000 1.003 64 N HN 0.483 nan 8.380 nan 0.000 0.424 65 S N 0.750 116.483 115.700 0.055 0.000 2.357 65 S HA -0.066 4.404 4.470 0.001 0.000 0.221 65 S C 1.840 176.514 174.600 0.124 0.000 1.031 65 S CA 0.782 59.035 58.200 0.087 0.000 0.982 65 S CB -0.125 63.102 63.200 0.046 0.000 0.853 65 S HN 0.399 nan 8.310 nan 0.000 0.458 66 K N 1.148 121.593 120.400 0.076 0.000 2.032 66 K HA -0.033 4.288 4.320 0.001 0.000 0.209 66 K C 1.992 178.629 176.600 0.063 0.000 1.048 66 K CA 1.081 57.403 56.287 0.059 0.000 0.927 66 K CB -0.266 32.255 32.500 0.035 0.000 0.712 66 K HN 0.246 nan 8.250 nan 0.000 0.441 67 L N -0.024 121.241 121.223 0.071 0.000 2.017 67 L HA -0.167 4.173 4.340 0.001 0.000 0.208 67 L C 2.367 179.285 176.870 0.079 0.000 1.073 67 L CA 1.168 56.045 54.840 0.061 0.000 0.745 67 L CB -0.487 41.610 42.059 0.063 0.000 0.894 67 L HN 0.214 nan 8.230 nan 0.000 0.432 68 F N 0.803 120.750 119.950 -0.004 0.000 2.069 68 F HA -0.267 4.261 4.527 0.001 0.000 0.298 68 F C 2.849 178.647 175.800 -0.003 0.000 1.113 68 F CA 1.784 59.782 58.000 -0.003 0.000 1.214 68 F CB -0.297 38.701 39.000 -0.003 0.000 0.978 68 F HN -0.119 nan 8.300 nan 0.000 0.474 69 R N 0.211 120.744 120.500 0.055 0.000 2.080 69 R HA -0.255 4.085 4.340 0.001 0.000 0.236 69 R C 2.479 178.713 176.300 -0.109 0.000 1.137 69 R CA 2.031 58.105 56.100 -0.043 0.000 0.943 69 R CB -0.699 29.637 30.300 0.059 0.000 0.846 69 R HN 0.529 nan 8.270 nan 0.000 0.431 70 Q N 0.457 120.222 119.800 -0.059 0.000 2.112 70 Q HA -0.198 4.142 4.340 0.001 0.000 0.206 70 Q C 2.071 178.014 176.000 -0.096 0.000 0.987 70 Q CA 2.115 57.883 55.803 -0.059 0.000 0.858 70 Q CB -0.162 28.559 28.738 -0.029 0.000 0.905 70 Q HN 0.501 nan 8.270 nan 0.000 0.420 71 I N 0.089 120.578 120.570 -0.135 0.000 2.361 71 I HA -0.188 3.982 4.170 0.001 0.000 0.251 71 I C 2.142 178.143 176.117 -0.194 0.000 1.133 71 I CA 1.063 62.271 61.300 -0.153 0.000 1.413 71 I CB -0.400 37.498 38.000 -0.170 0.000 1.073 71 I HN 0.354 nan 8.210 nan 0.000 0.424 72 G N 0.367 109.002 108.800 -0.275 0.000 2.650 72 G HA2 -0.001 3.959 3.960 0.001 0.000 0.214 72 G HA3 -0.001 3.959 3.960 0.001 0.000 0.214 72 G C 1.594 176.413 174.900 -0.136 0.000 1.136 72 G CA 0.050 45.004 45.100 -0.244 0.000 0.789 72 G HN 0.273 nan 8.290 nan 0.000 0.536 73 L N 0.125 121.284 121.223 -0.107 0.000 2.249 73 L HA 0.048 4.389 4.340 0.001 0.000 0.207 73 L C 2.731 179.567 176.870 -0.056 0.000 1.090 73 L CA 0.934 55.734 54.840 -0.066 0.000 0.802 73 L CB -0.357 41.672 42.059 -0.051 0.000 0.947 73 L HN 0.045 nan 8.230 nan 0.000 0.453 74 T N -0.232 114.285 114.554 -0.062 0.000 3.072 74 T HA 0.090 4.441 4.350 0.001 0.000 0.266 74 T C 0.870 175.543 174.700 -0.046 0.000 1.127 74 T CA 1.275 63.346 62.100 -0.048 0.000 1.107 74 T CB -0.050 68.789 68.868 -0.047 0.000 0.910 74 T HN 0.637 nan 8.240 nan 0.000 0.513 75 E N -0.019 120.146 120.200 -0.057 0.000 1.337 75 E HA 0.572 4.922 4.350 0.001 0.000 0.123 75 E C 0.268 176.832 176.600 -0.060 0.000 2.172 75 E CA -0.009 56.362 56.400 -0.048 0.000 1.281 75 E CB -0.803 28.869 29.700 -0.047 0.000 1.370 75 E HN 0.387 nan 8.360 nan 0.000 0.792 76 K N 0.000 120.364 120.400 -0.060 0.000 2.780 76 K HA 0.000 4.321 4.320 0.001 0.000 0.191 76 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 76 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 76 K HN 0.000 nan 8.250 nan 0.000 0.543