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 3mgr_1_C DATA FIRST_RESID 15 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPK 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.611 176.600 0.019 0.000 0.988 15 K CA 0.000 56.296 56.287 0.015 0.000 0.838 15 K CB 0.000 32.509 32.500 0.014 0.000 1.064 16 T N 0.869 115.435 114.554 0.021 0.000 2.898 16 T HA 0.251 4.602 4.350 0.001 0.000 0.301 16 T C 1.111 175.830 174.700 0.031 0.000 1.049 16 T CA -0.539 61.577 62.100 0.026 0.000 1.095 16 T CB 1.202 70.086 68.868 0.027 0.000 0.976 16 T HN 0.673 nan 8.240 nan 0.000 0.539 17 R N 1.044 121.568 120.500 0.040 0.000 2.148 17 R HA -0.054 4.287 4.340 0.001 0.000 0.227 17 R C 2.737 179.062 176.300 0.043 0.000 1.103 17 R CA 1.149 57.276 56.100 0.045 0.000 0.983 17 R CB -0.486 29.851 30.300 0.061 0.000 0.874 17 R HN 0.671 nan 8.270 nan 0.000 0.451 18 S N 0.748 116.476 115.700 0.046 0.000 2.343 18 S HA -0.159 4.312 4.470 0.001 0.000 0.219 18 S C 2.160 176.783 174.600 0.038 0.000 1.033 18 S CA 1.827 60.056 58.200 0.049 0.000 1.014 18 S CB -0.215 63.020 63.200 0.057 0.000 0.915 18 S HN 0.505 nan 8.310 nan 0.000 0.435 19 S N 2.228 117.947 115.700 0.032 0.000 2.370 19 S HA -0.172 4.299 4.470 0.001 0.000 0.226 19 S C 1.837 176.449 174.600 0.020 0.000 1.033 19 S CA 1.338 59.553 58.200 0.024 0.000 1.011 19 S CB -0.550 62.662 63.200 0.020 0.000 0.852 19 S HN 0.481 nan 8.310 nan 0.000 0.457 20 R N 1.790 122.302 120.500 0.021 0.000 2.117 20 R HA -0.041 4.300 4.340 0.001 0.000 0.243 20 R C 2.170 178.479 176.300 0.014 0.000 1.143 20 R CA 1.429 57.539 56.100 0.017 0.000 0.968 20 R CB -0.678 29.635 30.300 0.021 0.000 0.863 20 R HN 0.550 nan 8.270 nan 0.000 0.444 21 A N -0.625 122.205 122.820 0.017 0.000 2.178 21 A HA 0.240 4.561 4.320 0.001 0.000 0.211 21 A C 1.239 178.824 177.584 0.002 0.000 1.157 21 A CA 0.619 52.661 52.037 0.008 0.000 0.780 21 A CB -0.017 18.991 19.000 0.012 0.000 0.828 21 A HN 0.560 nan 8.150 nan 0.000 0.476 22 G N -0.847 107.959 108.800 0.010 0.000 2.204 22 G HA2 -0.164 3.797 3.960 0.001 0.000 0.244 22 G HA3 -0.164 3.797 3.960 0.001 0.000 0.244 22 G C -0.241 174.668 174.900 0.016 0.000 1.062 22 G CA 0.334 45.438 45.100 0.008 0.000 0.798 22 G HN 0.460 nan 8.290 nan 0.000 0.496 23 L N -0.799 120.444 121.223 0.033 0.000 2.370 23 L HA 0.477 4.818 4.340 0.001 0.000 0.266 23 L C 1.120 178.045 176.870 0.091 0.000 1.002 23 L CA -1.252 53.623 54.840 0.058 0.000 0.818 23 L CB 1.714 43.812 42.059 0.065 0.000 1.325 23 L HN 0.001 nan 8.230 nan 0.000 0.418 24 Q N 1.076 120.959 119.800 0.139 0.000 2.204 24 Q HA 0.162 4.503 4.340 0.001 0.000 0.198 24 Q C 0.050 176.197 176.000 0.245 0.000 0.946 24 Q CA 0.783 56.691 55.803 0.174 0.000 0.859 24 Q CB 0.181 29.040 28.738 0.201 0.000 0.946 24 Q HN 0.346 nan 8.270 nan 0.000 0.474 25 F N 3.143 123.101 119.950 0.013 0.000 2.459 25 F HA 0.140 4.668 4.527 0.001 0.000 0.346 25 F C -1.659 174.153 175.800 0.019 0.000 1.128 25 F CA -2.459 55.551 58.000 0.016 0.000 1.268 25 F CB 0.145 39.157 39.000 0.019 0.000 1.161 25 F HN -0.078 nan 8.300 nan 0.000 0.583 26 P HA 0.099 nan 4.420 nan 0.000 0.279 26 P C 0.534 177.887 177.300 0.089 0.000 1.318 26 P CA 0.079 63.210 63.100 0.051 0.000 0.819 26 P CB 1.049 32.742 31.700 -0.012 0.000 0.927 27 V N 4.252 124.221 119.914 0.091 0.000 2.343 27 V HA -0.164 3.956 4.120 0.001 0.000 0.247 27 V C 2.711 178.874 176.094 0.116 0.000 1.051 27 V CA 2.722 65.079 62.300 0.095 0.000 1.036 27 V CB -1.488 30.381 31.823 0.078 0.000 0.654 27 V HN 0.617 nan 8.190 nan 0.000 0.451 28 G N -0.316 108.545 108.800 0.102 0.000 2.418 28 G HA2 -0.302 3.659 3.960 0.001 0.000 0.217 28 G HA3 -0.302 3.659 3.960 0.001 0.000 0.217 28 G C 1.716 176.677 174.900 0.102 0.000 1.158 28 G CA 0.991 46.155 45.100 0.108 0.000 0.771 28 G HN 0.453 nan 8.290 nan 0.000 0.545 29 R N -0.128 120.416 120.500 0.074 0.000 2.066 29 R HA -0.018 4.323 4.340 0.001 0.000 0.232 29 R C 2.620 178.975 176.300 0.091 0.000 1.131 29 R CA 1.456 57.592 56.100 0.060 0.000 0.955 29 R CB -0.461 29.856 30.300 0.027 0.000 0.851 29 R HN 0.215 nan 8.270 nan 0.000 0.432 30 V N 0.797 120.775 119.914 0.106 0.000 2.287 30 V HA -0.282 3.839 4.120 0.001 0.000 0.248 30 V C 2.420 178.608 176.094 0.156 0.000 1.053 30 V CA 2.200 64.571 62.300 0.118 0.000 1.027 30 V CB -0.862 31.028 31.823 0.112 0.000 0.646 30 V HN 0.499 nan 8.190 nan 0.000 0.447 31 H N 0.479 119.583 119.070 0.056 0.000 2.352 31 H HA -0.171 4.387 4.556 0.002 0.000 0.299 31 H C 2.481 177.842 175.328 0.055 0.000 1.097 31 H CA 2.392 58.472 56.048 0.053 0.000 1.311 31 H CB -0.149 29.640 29.762 0.044 0.000 1.377 31 H HN 0.313 nan 8.280 nan 0.000 0.504 32 R N -0.064 120.535 120.500 0.166 0.000 2.075 32 R HA -0.050 4.291 4.340 0.001 0.000 0.232 32 R C 2.571 178.930 176.300 0.099 0.000 1.126 32 R CA 1.130 57.273 56.100 0.072 0.000 0.963 32 R CB -0.156 30.167 30.300 0.039 0.000 0.858 32 R HN 0.296 nan 8.270 nan 0.000 0.435 33 L N 0.671 121.965 121.223 0.119 0.000 2.201 33 L HA -0.155 4.186 4.340 0.001 0.000 0.212 33 L C 2.309 179.303 176.870 0.206 0.000 1.105 33 L CA 0.849 55.769 54.840 0.134 0.000 0.775 33 L CB -0.257 41.875 42.059 0.121 0.000 0.913 33 L HN 0.279 nan 8.230 nan 0.000 0.440 34 L N -0.747 120.607 121.223 0.219 0.000 2.109 34 L HA -0.147 4.194 4.340 0.001 0.000 0.207 34 L C 2.841 179.884 176.870 0.289 0.000 1.086 34 L CA 1.100 56.112 54.840 0.287 0.000 0.760 34 L CB -0.380 41.795 42.059 0.192 0.000 0.910 34 L HN 0.215 nan 8.230 nan 0.000 0.437 35 R N 0.124 120.740 120.500 0.194 0.000 2.066 35 R HA -0.188 4.153 4.340 0.001 0.000 0.232 35 R C 2.278 178.617 176.300 0.064 0.000 1.131 35 R CA 1.246 57.415 56.100 0.115 0.000 0.955 35 R CB -0.289 30.045 30.300 0.056 0.000 0.851 35 R HN 0.233 nan 8.270 nan 0.000 0.432 36 K N 0.337 120.773 120.400 0.061 0.000 2.147 36 K HA -0.100 4.221 4.320 0.001 0.000 0.205 36 K C 1.796 178.372 176.600 -0.040 0.000 1.049 36 K CA 1.491 57.788 56.287 0.017 0.000 0.936 36 K CB -0.104 32.416 32.500 0.034 0.000 0.722 36 K HN 0.276 nan 8.250 nan 0.000 0.446 37 G N -0.039 108.726 108.800 -0.060 0.000 2.985 37 G HA2 -0.082 3.879 3.960 0.001 0.000 0.209 37 G HA3 -0.082 3.879 3.960 0.001 0.000 0.209 37 G C -0.454 174.018 174.900 -0.715 0.000 1.165 37 G CA 0.029 44.912 45.100 -0.361 0.000 0.776 37 G HN 0.529 nan 8.290 nan 0.000 0.541 38 N N -1.467 117.014 118.700 -0.364 0.000 2.726 38 N HA -0.203 4.538 4.740 0.001 0.000 0.253 38 N C 0.209 175.543 175.510 -0.292 0.000 1.059 38 N CA 0.347 53.247 53.050 -0.250 0.000 0.701 38 N CB -1.296 37.072 38.487 -0.198 0.000 0.899 38 N HN 0.537 nan 8.380 nan 0.000 0.548 39 Y N -0.931 119.381 120.300 0.018 0.000 2.479 39 Y HA 0.492 5.042 4.550 0.001 0.000 0.283 39 Y C 1.385 177.292 175.900 0.011 0.000 1.109 39 Y CA 0.655 58.764 58.100 0.015 0.000 1.239 39 Y CB 0.593 39.063 38.460 0.017 0.000 1.108 39 Y HN 0.414 nan 8.280 nan 0.000 0.548 40 A N -0.848 122.059 122.820 0.146 0.000 2.581 40 A HA 0.488 4.809 4.320 0.001 0.000 0.290 40 A C 0.031 177.651 177.584 0.061 0.000 1.119 40 A CA -0.557 51.531 52.037 0.085 0.000 0.670 40 A CB 0.766 19.814 19.000 0.081 0.000 1.280 40 A HN -0.051 nan 8.150 nan 0.000 0.425 41 E N -0.006 120.220 120.200 0.042 0.000 2.072 41 E HA 0.013 4.364 4.350 0.001 0.000 0.191 41 E C 0.387 177.012 176.600 0.042 0.000 0.985 41 E CA 1.369 57.789 56.400 0.032 0.000 0.801 41 E CB 0.024 29.737 29.700 0.023 0.000 0.750 41 E HN 0.494 nan 8.360 nan 0.000 0.452 42 R N -0.923 119.607 120.500 0.050 0.000 2.670 42 R HA 0.563 4.904 4.340 0.001 0.000 0.289 42 R C -1.338 175.009 176.300 0.078 0.000 0.965 42 R CA -0.715 55.421 56.100 0.059 0.000 0.899 42 R CB 2.585 32.912 30.300 0.044 0.000 1.173 42 R HN -0.195 nan 8.270 nan 0.000 0.456 43 V N 2.059 122.042 119.914 0.115 0.000 2.378 43 V HA 0.418 4.539 4.120 0.001 0.000 0.288 43 V C 0.619 176.787 176.094 0.123 0.000 1.016 43 V CA -0.908 61.469 62.300 0.128 0.000 0.840 43 V CB 1.559 33.515 31.823 0.222 0.000 0.994 43 V HN 0.960 nan 8.190 nan 0.000 0.431 44 G N 2.963 111.785 108.800 0.036 0.000 2.554 44 G HA2 0.376 4.337 3.960 0.001 0.000 0.238 44 G HA3 0.376 4.337 3.960 0.001 0.000 0.238 44 G C 1.098 175.967 174.900 -0.052 0.000 1.259 44 G CA 0.228 45.336 45.100 0.014 0.000 0.843 44 G HN 1.038 nan 8.290 nan 0.000 0.582 45 A N 1.085 123.903 122.820 -0.004 0.000 1.972 45 A HA 0.065 4.386 4.320 0.001 0.000 0.219 45 A C 2.500 180.034 177.584 -0.083 0.000 1.169 45 A CA 2.120 54.140 52.037 -0.027 0.000 0.635 45 A CB -0.535 18.496 19.000 0.051 0.000 0.810 45 A HN 1.024 nan 8.150 nan 0.000 0.446 46 G N -1.032 107.740 108.800 -0.047 0.000 2.511 46 G HA2 0.182 4.143 3.960 0.001 0.000 0.217 46 G HA3 0.182 4.143 3.960 0.001 0.000 0.217 46 G C 1.580 176.468 174.900 -0.020 0.000 1.133 46 G CA 1.063 46.154 45.100 -0.015 0.000 0.792 46 G HN 0.688 nan 8.290 nan 0.000 0.539 47 A N 2.133 124.899 122.820 -0.089 0.000 1.865 47 A HA -0.017 4.304 4.320 0.001 0.000 0.217 47 A C 0.949 178.491 177.584 -0.070 0.000 1.191 47 A CA 1.963 53.944 52.037 -0.093 0.000 0.623 47 A CB -1.151 17.778 19.000 -0.118 0.000 0.826 47 A HN 0.390 nan 8.150 nan 0.000 0.444 48 P HA -0.038 nan 4.420 nan 0.000 0.223 48 P C 1.539 178.839 177.300 0.001 0.000 1.151 48 P CA 1.100 64.148 63.100 -0.086 0.000 0.787 48 P CB -0.109 31.485 31.700 -0.178 0.000 0.788 49 V N -0.662 119.253 119.914 0.001 0.000 2.283 49 V HA -0.232 3.889 4.120 0.001 0.000 0.243 49 V C 2.580 178.708 176.094 0.056 0.000 1.039 49 V CA 1.614 63.933 62.300 0.031 0.000 1.016 49 V CB -1.466 30.370 31.823 0.022 0.000 0.650 49 V HN -0.030 nan 8.190 nan 0.000 0.449 50 Y N -0.071 120.202 120.300 -0.044 0.000 2.165 50 Y HA -0.288 4.262 4.550 0.001 0.000 0.286 50 Y C 2.320 178.196 175.900 -0.040 0.000 1.155 50 Y CA 2.017 60.090 58.100 -0.045 0.000 1.164 50 Y CB 0.004 38.433 38.460 -0.052 0.000 0.978 50 Y HN 0.227 nan 8.280 nan 0.000 0.513 51 L N 0.090 121.437 121.223 0.206 0.000 2.072 51 L HA -0.036 4.304 4.340 0.001 0.000 0.205 51 L C 2.420 179.338 176.870 0.079 0.000 1.079 51 L CA 1.939 56.855 54.840 0.127 0.000 0.752 51 L CB -1.123 40.972 42.059 0.060 0.000 0.906 51 L HN 0.196 nan 8.230 nan 0.000 0.436 52 A N -0.324 122.545 122.820 0.083 0.000 1.940 52 A HA -0.151 4.169 4.320 0.001 0.000 0.219 52 A C 2.453 180.028 177.584 -0.016 0.000 1.176 52 A CA 1.845 53.946 52.037 0.106 0.000 0.631 52 A CB -1.135 17.957 19.000 0.153 0.000 0.814 52 A HN 0.581 nan 8.150 nan 0.000 0.446 53 A N -0.650 122.144 122.820 -0.044 0.000 1.877 53 A HA -0.012 4.308 4.320 0.001 0.000 0.216 53 A C 2.241 179.755 177.584 -0.117 0.000 1.186 53 A CA 1.822 53.791 52.037 -0.114 0.000 0.620 53 A CB -0.951 17.935 19.000 -0.191 0.000 0.822 53 A HN 0.398 nan 8.150 nan 0.000 0.443 54 V N 0.075 119.945 119.914 -0.073 0.000 2.358 54 V HA -0.234 3.887 4.120 0.001 0.000 0.246 54 V C 2.564 178.648 176.094 -0.018 0.000 1.047 54 V CA 1.905 64.204 62.300 -0.002 0.000 1.035 54 V CB -0.711 31.151 31.823 0.065 0.000 0.658 54 V HN 0.557 nan 8.190 nan 0.000 0.452 55 L N -0.251 120.911 121.223 -0.102 0.000 2.093 55 L HA -0.186 4.155 4.340 0.001 0.000 0.208 55 L C 2.571 179.090 176.870 -0.585 0.000 1.085 55 L CA 1.898 56.620 54.840 -0.197 0.000 0.755 55 L CB -0.513 41.523 42.059 -0.038 0.000 0.904 55 L HN 0.420 nan 8.230 nan 0.000 0.435 56 E N -0.359 119.308 120.200 -0.888 0.000 2.072 56 E HA -0.269 4.081 4.350 0.001 0.000 0.191 56 E C 2.203 178.537 176.600 -0.443 0.000 0.985 56 E CA 1.120 56.853 56.400 -1.113 0.000 0.801 56 E CB -0.123 29.136 29.700 -0.736 0.000 0.750 56 E HN 0.462 nan 8.360 nan 0.000 0.452 57 Y N 1.227 121.331 120.300 -0.327 0.000 2.145 57 Y HA -0.181 4.369 4.550 0.001 0.000 0.286 57 Y C 1.868 177.678 175.900 -0.151 0.000 1.145 57 Y CA 1.645 59.629 58.100 -0.193 0.000 1.148 57 Y CB -0.330 38.038 38.460 -0.153 0.000 0.981 57 Y HN 0.008 nan 8.280 nan 0.000 0.507 58 L N -0.558 120.451 121.223 -0.356 0.000 2.083 58 L HA -0.225 4.116 4.340 0.001 0.000 0.209 58 L C 2.363 179.067 176.870 -0.277 0.000 1.083 58 L CA 1.773 56.403 54.840 -0.350 0.000 0.752 58 L CB -0.983 41.008 42.059 -0.113 0.000 0.899 58 L HN 0.240 nan 8.230 nan 0.000 0.433 59 T N 0.043 114.460 114.554 -0.229 0.000 2.684 59 T HA -0.225 4.126 4.350 0.001 0.000 0.267 59 T C 2.057 176.675 174.700 -0.135 0.000 1.036 59 T CA 1.458 63.483 62.100 -0.125 0.000 1.148 59 T CB -0.317 68.513 68.868 -0.062 0.000 0.863 59 T HN 0.463 nan 8.240 nan 0.000 0.436 60 A N 1.469 124.172 122.820 -0.196 0.000 1.892 60 A HA -0.201 4.119 4.320 0.001 0.000 0.218 60 A C 2.215 179.685 177.584 -0.190 0.000 1.188 60 A CA 2.225 54.165 52.037 -0.162 0.000 0.631 60 A CB -0.774 18.133 19.000 -0.155 0.000 0.822 60 A HN 0.484 nan 8.150 nan 0.000 0.447 61 E N -0.043 119.959 120.200 -0.331 0.000 2.058 61 E HA -0.191 4.160 4.350 0.001 0.000 0.194 61 E C 1.763 178.266 176.600 -0.162 0.000 0.997 61 E CA 1.670 57.893 56.400 -0.296 0.000 0.801 61 E CB -0.398 29.012 29.700 -0.484 0.000 0.746 61 E HN 0.609 nan 8.360 nan 0.000 0.450 62 I N -0.374 120.112 120.570 -0.140 0.000 2.252 62 I HA -0.219 3.952 4.170 0.001 0.000 0.245 62 I C 2.020 178.110 176.117 -0.045 0.000 1.102 62 I CA 0.904 62.160 61.300 -0.073 0.000 1.385 62 I CB 0.013 37.982 38.000 -0.051 0.000 1.064 62 I HN 0.169 nan 8.210 nan 0.000 0.414 63 L N 0.420 121.617 121.223 -0.043 0.000 2.131 63 L HA -0.223 4.118 4.340 0.001 0.000 0.210 63 L C 2.473 179.326 176.870 -0.027 0.000 1.092 63 L CA 1.202 56.030 54.840 -0.020 0.000 0.759 63 L CB -0.688 41.367 42.059 -0.007 0.000 0.903 63 L HN 0.308 nan 8.230 nan 0.000 0.435 64 E N 1.054 121.226 120.200 -0.045 0.000 2.023 64 E HA -0.220 4.131 4.350 0.001 0.000 0.196 64 E C 2.157 178.735 176.600 -0.036 0.000 1.003 64 E CA 1.653 58.028 56.400 -0.041 0.000 0.809 64 E CB -0.359 29.310 29.700 -0.052 0.000 0.755 64 E HN 0.350 nan 8.360 nan 0.000 0.449 65 L N -0.154 121.046 121.223 -0.038 0.000 2.083 65 L HA -0.127 4.214 4.340 0.001 0.000 0.209 65 L C 2.514 179.372 176.870 -0.020 0.000 1.083 65 L CA 1.146 55.969 54.840 -0.028 0.000 0.752 65 L CB -0.552 41.492 42.059 -0.026 0.000 0.899 65 L HN 0.224 nan 8.230 nan 0.000 0.433 66 A N 0.270 123.084 122.820 -0.010 0.000 1.897 66 A HA -0.048 4.272 4.320 0.001 0.000 0.215 66 A C 2.426 179.992 177.584 -0.029 0.000 1.181 66 A CA 1.414 53.460 52.037 0.014 0.000 0.620 66 A CB -1.163 17.863 19.000 0.043 0.000 0.821 66 A HN 0.411 nan 8.150 nan 0.000 0.443 67 G N 0.215 108.993 108.800 -0.037 0.000 2.442 67 G HA2 -0.278 3.683 3.960 0.001 0.000 0.219 67 G HA3 -0.278 3.683 3.960 0.001 0.000 0.219 67 G C 1.364 176.210 174.900 -0.090 0.000 1.141 67 G CA 1.166 46.228 45.100 -0.063 0.000 0.763 67 G HN 0.528 nan 8.290 nan 0.000 0.554 68 N N 1.333 119.993 118.700 -0.068 0.000 2.142 68 N HA -0.047 4.694 4.740 0.001 0.000 0.186 68 N C 2.498 177.952 175.510 -0.094 0.000 1.023 68 N CA 1.297 54.307 53.050 -0.067 0.000 0.852 68 N CB -0.671 37.791 38.487 -0.042 0.000 0.998 68 N HN 0.300 nan 8.380 nan 0.000 0.424 69 A N 0.975 123.737 122.820 -0.097 0.000 1.940 69 A HA -0.009 4.312 4.320 0.001 0.000 0.219 69 A C 2.342 179.733 177.584 -0.321 0.000 1.176 69 A CA 1.969 53.938 52.037 -0.113 0.000 0.631 69 A CB -0.834 18.158 19.000 -0.015 0.000 0.814 69 A HN 0.324 nan 8.150 nan 0.000 0.446 70 A N -0.549 121.944 122.820 -0.545 0.000 1.902 70 A HA -0.160 4.161 4.320 0.001 0.000 0.217 70 A C 2.281 179.667 177.584 -0.331 0.000 1.181 70 A CA 1.644 53.200 52.037 -0.800 0.000 0.623 70 A CB -0.483 18.191 19.000 -0.544 0.000 0.818 70 A HN 0.529 nan 8.150 nan 0.000 0.443 71 R N -0.361 120.022 120.500 -0.196 0.000 2.066 71 R HA -0.141 4.200 4.340 0.001 0.000 0.232 71 R C 1.306 177.557 176.300 -0.081 0.000 1.131 71 R CA 1.672 57.708 56.100 -0.107 0.000 0.955 71 R CB -0.369 29.885 30.300 -0.076 0.000 0.851 71 R HN 0.448 nan 8.270 nan 0.000 0.432 72 D N 0.435 120.787 120.400 -0.080 0.000 2.182 72 D HA -0.136 4.505 4.640 0.001 0.000 0.201 72 D C 0.772 177.051 176.300 -0.034 0.000 0.986 72 D CA 1.007 54.979 54.000 -0.047 0.000 0.847 72 D CB -0.247 40.531 40.800 -0.037 0.000 0.942 72 D HN 0.289 nan 8.370 nan 0.000 0.467 73 N N 0.716 119.386 118.700 -0.049 0.000 2.276 73 N HA 0.014 4.755 4.740 0.001 0.000 0.212 73 N C -0.286 175.223 175.510 -0.002 0.000 1.127 73 N CA 0.012 53.061 53.050 -0.002 0.000 0.834 73 N CB 0.561 39.084 38.487 0.061 0.000 1.014 73 N HN 0.178 nan 8.380 nan 0.000 0.491 74 K N 0.614 120.999 120.400 -0.025 0.000 3.077 74 K HA -0.163 4.158 4.320 0.001 0.000 0.264 74 K C -0.629 175.966 176.600 -0.009 0.000 1.008 74 K CA 0.879 57.157 56.287 -0.016 0.000 0.740 74 K CB -0.770 31.728 32.500 -0.003 0.000 1.273 74 K HN 0.181 nan 8.250 nan 0.000 0.477 75 K N -0.441 119.941 120.400 -0.030 0.000 2.385 75 K HA 0.298 4.619 4.320 0.001 0.000 0.248 75 K C 1.143 177.725 176.600 -0.030 0.000 0.955 75 K CA -0.312 55.973 56.287 -0.003 0.000 0.816 75 K CB 1.834 34.372 32.500 0.064 0.000 1.250 75 K HN 0.165 nan 8.250 nan 0.000 0.434 76 T N -2.408 112.147 114.554 0.001 0.000 2.985 76 T HA 0.126 4.477 4.350 0.001 0.000 0.254 76 T C 0.585 175.293 174.700 0.014 0.000 1.021 76 T CA -0.021 62.077 62.100 -0.005 0.000 0.957 76 T CB 0.397 69.265 68.868 -0.000 0.000 1.047 76 T HN 0.433 nan 8.240 nan 0.000 0.511 77 R N 1.303 121.832 120.500 0.047 0.000 2.255 77 R HA 0.566 4.907 4.340 0.001 0.000 0.326 77 R C -0.764 175.627 176.300 0.152 0.000 0.986 77 R CA -0.828 55.315 56.100 0.072 0.000 0.847 77 R CB 0.506 30.842 30.300 0.060 0.000 1.111 77 R HN 0.341 nan 8.270 nan 0.000 0.452 78 I N 7.199 127.855 120.570 0.144 0.000 2.598 78 I HA 0.065 4.236 4.170 0.001 0.000 0.284 78 I C 0.765 176.988 176.117 0.177 0.000 1.140 78 I CA 0.204 61.667 61.300 0.272 0.000 1.420 78 I CB 0.357 38.443 38.000 0.143 0.000 1.387 78 I HN 0.557 nan 8.210 nan 0.000 0.553 79 I N 4.554 125.185 120.570 0.102 0.000 3.133 79 I HA 0.507 4.678 4.170 0.001 0.000 0.311 79 I C -2.155 173.872 176.117 -0.151 0.000 1.072 79 I CA -2.374 58.855 61.300 -0.119 0.000 1.015 79 I CB 1.249 39.110 38.000 -0.232 0.000 1.233 79 I HN 0.206 nan 8.210 nan 0.000 0.473 80 P HA -0.148 nan 4.420 nan 0.000 0.216 80 P C 1.407 178.650 177.300 -0.095 0.000 1.150 80 P CA 1.217 64.273 63.100 -0.074 0.000 0.837 80 P CB -0.074 31.594 31.700 -0.053 0.000 0.786 81 R N -0.042 120.352 120.500 -0.176 0.000 2.119 81 R HA -0.215 4.126 4.340 0.001 0.000 0.246 81 R C 2.068 178.325 176.300 -0.071 0.000 1.146 81 R CA 1.998 58.003 56.100 -0.158 0.000 0.962 81 R CB -1.611 28.552 30.300 -0.228 0.000 0.863 81 R HN 0.377 nan 8.270 nan 0.000 0.442 82 H N -0.808 118.261 119.070 -0.002 0.000 2.363 82 H HA 0.035 4.591 4.556 0.001 0.000 0.301 82 H C 1.991 177.316 175.328 -0.005 0.000 1.074 82 H CA 1.185 57.231 56.048 -0.004 0.000 1.354 82 H CB 0.012 29.771 29.762 -0.004 0.000 1.397 82 H HN 0.097 nan 8.280 nan 0.000 0.516 83 L N 0.511 121.793 121.223 0.098 0.000 2.042 83 L HA -0.249 4.092 4.340 0.001 0.000 0.210 83 L C 2.684 179.572 176.870 0.030 0.000 1.076 83 L CA 1.421 56.290 54.840 0.048 0.000 0.749 83 L CB -0.350 41.725 42.059 0.026 0.000 0.893 83 L HN 0.297 nan 8.230 nan 0.000 0.432 84 Q N 0.644 120.456 119.800 0.021 0.000 2.016 84 Q HA -0.169 4.171 4.340 0.001 0.000 0.200 84 Q C 2.187 178.200 176.000 0.021 0.000 0.978 84 Q CA 1.675 57.486 55.803 0.013 0.000 0.833 84 Q CB -0.375 28.364 28.738 0.001 0.000 0.895 84 Q HN 0.424 nan 8.270 nan 0.000 0.427 85 L N 0.143 121.388 121.223 0.037 0.000 2.043 85 L HA -0.226 4.115 4.340 0.001 0.000 0.212 85 L C 2.512 179.399 176.870 0.029 0.000 1.075 85 L CA 1.248 56.112 54.840 0.039 0.000 0.752 85 L CB -0.951 41.147 42.059 0.065 0.000 0.891 85 L HN 0.373 nan 8.230 nan 0.000 0.432 86 A N -0.328 122.512 122.820 0.032 0.000 1.883 86 A HA -0.161 4.160 4.320 0.001 0.000 0.217 86 A C 2.345 179.932 177.584 0.005 0.000 1.186 86 A CA 2.073 54.119 52.037 0.015 0.000 0.624 86 A CB -0.862 18.146 19.000 0.014 0.000 0.822 86 A HN 0.198 nan 8.150 nan 0.000 0.444 87 V N 0.037 119.955 119.914 0.007 0.000 2.323 87 V HA -0.166 3.955 4.120 0.001 0.000 0.244 87 V C 2.641 178.738 176.094 0.004 0.000 1.041 87 V CA 1.874 64.175 62.300 0.002 0.000 1.025 87 V CB -0.737 31.088 31.823 0.004 0.000 0.656 87 V HN 0.442 nan 8.190 nan 0.000 0.451 88 R N 0.464 120.968 120.500 0.007 0.000 2.189 88 R HA 0.026 4.367 4.340 0.001 0.000 0.218 88 R C 1.657 177.961 176.300 0.006 0.000 1.074 88 R CA 0.587 56.691 56.100 0.007 0.000 0.991 88 R CB -0.904 29.401 30.300 0.007 0.000 0.883 88 R HN 0.483 nan 8.270 nan 0.000 0.457 89 N N 1.119 119.823 118.700 0.007 0.000 2.461 89 N HA -0.063 4.678 4.740 0.001 0.000 0.188 89 N C -0.598 174.913 175.510 0.003 0.000 1.134 89 N CA 0.382 53.435 53.050 0.005 0.000 0.878 89 N CB 0.185 38.676 38.487 0.006 0.000 0.972 89 N HN 0.183 nan 8.380 nan 0.000 0.456 90 D N 0.037 120.438 120.400 0.001 0.000 2.408 90 D HA 0.101 4.742 4.640 0.001 0.000 0.243 90 D C 0.869 177.170 176.300 0.002 0.000 1.075 90 D CA -0.395 53.605 54.000 0.000 0.000 0.832 90 D CB 1.585 42.382 40.800 -0.005 0.000 1.162 90 D HN -0.098 nan 8.370 nan 0.000 0.515 91 E N 2.455 122.658 120.200 0.004 0.000 2.085 91 E HA -0.211 4.140 4.350 0.001 0.000 0.194 91 E C 0.836 177.440 176.600 0.007 0.000 0.994 91 E CA 1.209 57.612 56.400 0.006 0.000 0.801 91 E CB 0.380 30.084 29.700 0.006 0.000 0.743 91 E HN 0.631 nan 8.360 nan 0.000 0.453 92 E N 0.098 120.303 120.200 0.009 0.000 2.072 92 E HA -0.123 4.228 4.350 0.001 0.000 0.190 92 E C 2.323 178.928 176.600 0.009 0.000 0.982 92 E CA 0.605 57.013 56.400 0.012 0.000 0.803 92 E CB 0.032 29.744 29.700 0.020 0.000 0.755 92 E HN 0.270 nan 8.360 nan 0.000 0.453 93 L N 1.184 122.408 121.223 0.002 0.000 2.056 93 L HA -0.185 4.156 4.340 0.001 0.000 0.207 93 L C 2.400 179.271 176.870 0.002 0.000 1.078 93 L CA 0.948 55.787 54.840 -0.002 0.000 0.749 93 L CB -0.434 41.618 42.059 -0.012 0.000 0.901 93 L HN 0.153 nan 8.230 nan 0.000 0.433 94 N N 0.589 119.291 118.700 0.003 0.000 2.061 94 N HA -0.275 4.466 4.740 0.001 0.000 0.193 94 N C 1.835 177.348 175.510 0.006 0.000 1.030 94 N CA 1.688 54.740 53.050 0.005 0.000 0.856 94 N CB -0.055 38.434 38.487 0.005 0.000 1.023 94 N HN 0.148 nan 8.380 nan 0.000 0.424 95 K N -0.359 120.045 120.400 0.007 0.000 2.025 95 K HA -0.124 4.197 4.320 0.001 0.000 0.207 95 K C 1.954 178.560 176.600 0.009 0.000 1.049 95 K CA 1.049 57.341 56.287 0.008 0.000 0.933 95 K CB -0.349 32.157 32.500 0.009 0.000 0.714 95 K HN 0.224 nan 8.250 nan 0.000 0.438 96 L N 1.371 122.600 121.223 0.010 0.000 2.079 96 L HA -0.122 4.218 4.340 0.001 0.000 0.210 96 L C 1.348 178.224 176.870 0.011 0.000 1.081 96 L CA 1.707 56.554 54.840 0.012 0.000 0.752 96 L CB -0.116 41.951 42.059 0.013 0.000 0.896 96 L HN 0.189 nan 8.230 nan 0.000 0.433 97 L N -0.804 120.424 121.223 0.008 0.000 2.984 97 L HA 0.270 4.611 4.340 0.001 0.000 0.246 97 L C 1.934 178.809 176.870 0.008 0.000 1.268 97 L CA 0.280 55.125 54.840 0.009 0.000 1.054 97 L CB -0.589 41.474 42.059 0.007 0.000 1.393 97 L HN 0.278 nan 8.230 nan 0.000 0.532 98 G N 0.497 109.302 108.800 0.008 0.000 2.462 98 G HA2 -0.195 3.765 3.960 0.001 0.000 0.220 98 G HA3 -0.195 3.765 3.960 0.001 0.000 0.220 98 G C 1.369 176.273 174.900 0.007 0.000 1.121 98 G CA 0.393 45.497 45.100 0.007 0.000 0.758 98 G HN 0.216 nan 8.290 nan 0.000 0.559 99 R N -0.189 120.316 120.500 0.008 0.000 2.700 99 R HA 0.377 4.718 4.340 0.001 0.000 0.377 99 R C -0.869 175.437 176.300 0.009 0.000 1.130 99 R CA -0.156 55.949 56.100 0.009 0.000 1.055 99 R CB 0.523 30.829 30.300 0.010 0.000 1.387 99 R HN 0.190 nan 8.270 nan 0.000 0.580 100 V N 0.661 120.580 119.914 0.009 0.000 2.604 100 V HA 0.379 4.500 4.120 0.001 0.000 0.305 100 V C 0.027 176.125 176.094 0.007 0.000 1.043 100 V CA -0.580 61.725 62.300 0.009 0.000 0.888 100 V CB 2.507 34.336 31.823 0.010 0.000 0.995 100 V HN 0.084 nan 8.190 nan 0.000 0.429 101 T N 5.797 120.355 114.554 0.006 0.000 2.749 101 T HA 0.565 4.916 4.350 0.001 0.000 0.287 101 T C -0.095 174.607 174.700 0.003 0.000 0.970 101 T CA -0.077 62.025 62.100 0.004 0.000 0.980 101 T CB 0.637 69.507 68.868 0.003 0.000 0.924 101 T HN 0.383 nan 8.240 nan 0.000 0.456 102 I N 3.413 123.984 120.570 0.001 0.000 2.308 102 I HA 0.339 4.510 4.170 0.001 0.000 0.293 102 I C 1.054 177.168 176.117 -0.005 0.000 1.078 102 I CA -0.657 60.642 61.300 -0.001 0.000 1.292 102 I CB 0.564 38.563 38.000 -0.001 0.000 1.423 102 I HN 0.669 nan 8.210 nan 0.000 0.493 103 A N 6.151 128.968 122.820 -0.006 0.000 2.520 103 A HA 0.056 4.377 4.320 0.001 0.000 0.235 103 A C 0.958 178.532 177.584 -0.016 0.000 1.065 103 A CA 0.042 52.074 52.037 -0.009 0.000 0.764 103 A CB 0.155 19.151 19.000 -0.007 0.000 1.002 103 A HN 0.820 nan 8.150 nan 0.000 0.502 104 Q N -0.304 119.485 119.800 -0.019 0.000 2.480 104 Q HA -0.212 4.129 4.340 0.001 0.000 0.265 104 Q C 0.969 176.946 176.000 -0.037 0.000 1.072 104 Q CA 1.370 57.156 55.803 -0.028 0.000 1.018 104 Q CB -2.032 26.686 28.738 -0.032 0.000 1.433 104 Q HN 1.252 nan 8.270 nan 0.000 0.513 105 G N -1.179 107.604 108.800 -0.027 0.000 2.762 105 G HA2 0.368 4.328 3.960 0.001 0.000 0.209 105 G HA3 0.368 4.328 3.960 0.001 0.000 0.209 105 G C 0.930 175.817 174.900 -0.021 0.000 1.134 105 G CA 0.986 46.069 45.100 -0.028 0.000 0.781 105 G HN 0.829 nan 8.290 nan 0.000 0.528 106 G N -0.458 108.332 108.800 -0.016 0.000 2.581 106 G HA2 0.005 3.966 3.960 0.001 0.000 0.291 106 G HA3 0.005 3.966 3.960 0.001 0.000 0.291 106 G C 0.284 175.182 174.900 -0.005 0.000 1.277 106 G CA 1.415 46.509 45.100 -0.010 0.000 0.959 106 G HN 1.569 nan 8.290 nan 0.000 0.554 107 V N -2.738 117.175 119.914 -0.002 0.000 3.141 107 V HA 0.815 4.936 4.120 0.001 0.000 0.312 107 V C 0.626 176.722 176.094 0.004 0.000 1.157 107 V CA -1.284 61.017 62.300 0.001 0.000 1.041 107 V CB 1.731 33.555 31.823 0.001 0.000 1.071 107 V HN 1.026 nan 8.190 nan 0.000 0.441 108 L N 1.959 123.186 121.223 0.006 0.000 2.416 108 L HA 0.391 4.732 4.340 0.001 0.000 0.272 108 L C -2.045 174.829 176.870 0.006 0.000 1.161 108 L CA -1.303 53.542 54.840 0.008 0.000 0.845 108 L CB 0.456 42.520 42.059 0.008 0.000 1.119 108 L HN 0.529 nan 8.230 nan 0.000 0.464 109 P HA 0.027 nan 4.420 nan 0.000 0.260 109 P C -0.892 176.411 177.300 0.005 0.000 1.185 109 P CA 0.401 63.505 63.100 0.006 0.000 0.763 109 P CB 0.260 31.964 31.700 0.007 0.000 0.776 110 N N 3.445 122.147 118.700 0.004 0.000 2.752 110 N HA 0.249 4.990 4.740 0.001 0.000 0.268 110 N C -1.767 173.744 175.510 0.003 0.000 1.190 110 N CA -0.286 52.766 53.050 0.004 0.000 0.897 110 N CB 0.553 39.042 38.487 0.004 0.000 1.515 110 N HN 0.115 nan 8.380 nan 0.000 0.567 111 I N 2.292 122.863 120.570 0.003 0.000 2.362 111 I HA 0.310 4.481 4.170 0.001 0.000 0.289 111 I C 0.249 176.367 176.117 0.002 0.000 0.994 111 I CA -0.936 60.366 61.300 0.002 0.000 1.158 111 I CB 1.602 39.603 38.000 0.002 0.000 1.315 111 I HN 0.240 nan 8.210 nan 0.000 0.451 112 Q N 3.657 123.458 119.800 0.002 0.000 2.315 112 Q HA 0.049 4.390 4.340 0.001 0.000 0.289 112 Q C 1.159 177.160 176.000 0.002 0.000 1.044 112 Q CA 0.249 56.053 55.803 0.002 0.000 0.920 112 Q CB 0.811 29.550 28.738 0.002 0.000 1.214 112 Q HN 0.705 nan 8.270 nan 0.000 0.392 113 S N 1.697 117.398 115.700 0.002 0.000 2.365 113 S HA -0.166 4.305 4.470 0.001 0.000 0.225 113 S C 1.826 176.426 174.600 0.001 0.000 1.039 113 S CA 1.595 59.796 58.200 0.002 0.000 1.033 113 S CB -0.361 62.840 63.200 0.002 0.000 0.887 113 S HN 0.688 nan 8.310 nan 0.000 0.447 114 V N 0.294 120.208 119.914 0.001 0.000 2.982 114 V HA -0.013 4.108 4.120 0.001 0.000 0.265 114 V C 1.501 177.596 176.094 0.001 0.000 1.122 114 V CA 1.451 63.752 62.300 0.001 0.000 1.143 114 V CB -0.997 30.826 31.823 0.001 0.000 0.726 114 V HN 0.456 nan 8.190 nan 0.000 0.507 115 L N -0.605 120.619 121.223 0.001 0.000 2.477 115 L HA 0.308 4.649 4.340 0.001 0.000 0.220 115 L C 1.117 177.988 176.870 0.001 0.000 1.106 115 L CA 0.090 54.931 54.840 0.001 0.000 0.851 115 L CB -0.098 41.962 42.059 0.001 0.000 0.994 115 L HN 0.285 nan 8.230 nan 0.000 0.462 116 L N 1.191 122.415 121.223 0.001 0.000 2.452 116 L HA 0.194 4.535 4.340 0.001 0.000 0.267 116 L C -1.701 175.170 176.870 0.001 0.000 1.188 116 L CA -1.614 53.227 54.840 0.001 0.000 0.821 116 L CB -0.181 41.879 42.059 0.001 0.000 1.102 116 L HN -0.069 nan 8.230 nan 0.000 0.470 117 P HA 0.420 nan 4.420 nan 0.000 0.278 117 P C -0.928 176.373 177.300 0.001 0.000 1.258 117 P CA -0.506 62.595 63.100 0.001 0.000 0.811 117 P CB 1.746 33.446 31.700 0.001 0.000 1.063 118 K N 0.000 120.401 120.400 0.001 0.000 2.780 118 K HA 0.000 4.321 4.320 0.001 0.000 0.191 118 K CA 0.000 56.288 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543