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 2wcf_1_D DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KXXFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYHTHK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.679 174.700 -0.035 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 K N -0.579 119.800 120.400 -0.034 0.000 3.003 2 K HA 0.519 4.839 4.320 -0.000 0.000 0.213 2 K C 1.793 178.376 176.600 -0.030 0.000 1.785 2 K CA 0.494 56.739 56.287 -0.070 0.000 1.275 2 K CB -0.772 31.719 32.500 -0.015 0.000 2.112 2 K HN 0.262 nan 8.250 nan 0.000 0.542 3 L N 2.883 124.147 121.223 0.068 0.000 1.978 3 L HA -0.192 4.148 4.340 -0.000 0.000 0.218 3 L C 1.518 178.435 176.870 0.077 0.000 1.075 3 L CA 2.321 57.229 54.840 0.113 0.000 0.767 3 L CB -0.891 41.208 42.059 0.067 0.000 0.890 3 L HN 0.444 nan 8.230 nan 0.000 0.434 4 E N -0.610 119.609 120.200 0.031 0.000 2.086 4 E HA -0.317 4.033 4.350 -0.000 0.000 0.205 4 E C 2.096 178.700 176.600 0.006 0.000 1.027 4 E CA 1.921 58.331 56.400 0.017 0.000 0.830 4 E CB -0.259 29.441 29.700 0.001 0.000 0.751 4 E HN 0.635 nan 8.360 nan 0.000 0.456 5 E N -0.298 119.874 120.200 -0.047 0.000 2.049 5 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 5 E C 2.030 178.591 176.600 -0.065 0.000 1.007 5 E CA 1.532 57.873 56.400 -0.097 0.000 0.809 5 E CB -0.157 29.416 29.700 -0.212 0.000 0.749 5 E HN 0.437 nan 8.360 nan 0.000 0.450 6 H N -0.072 119.027 119.070 0.048 0.000 2.387 6 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 6 H C 2.159 177.538 175.328 0.085 0.000 1.090 6 H CA 1.046 57.133 56.048 0.064 0.000 1.332 6 H CB 0.048 29.843 29.762 0.055 0.000 1.386 6 H HN 0.091 nan 8.280 nan 0.000 0.516 7 L N 0.282 121.618 121.223 0.189 0.000 2.141 7 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 7 L C 2.526 179.465 176.870 0.115 0.000 1.094 7 L CA 1.204 56.137 54.840 0.154 0.000 0.763 7 L CB -0.259 41.861 42.059 0.102 0.000 0.908 7 L HN 0.381 nan 8.230 nan 0.000 0.437 8 E N 0.467 120.715 120.200 0.081 0.000 2.085 8 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 8 E C 2.182 178.851 176.600 0.116 0.000 0.994 8 E CA 1.504 57.944 56.400 0.067 0.000 0.801 8 E CB -0.228 29.495 29.700 0.039 0.000 0.743 8 E HN 0.409 nan 8.360 nan 0.000 0.453 9 G N 1.235 110.120 108.800 0.142 0.000 2.433 9 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.216 9 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.216 9 G C 1.635 176.668 174.900 0.222 0.000 1.186 9 G CA 1.103 46.306 45.100 0.171 0.000 0.779 9 G HN 0.305 nan 8.290 nan 0.000 0.543 10 I N 0.403 121.132 120.570 0.265 0.000 2.208 10 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 10 I C 2.789 179.182 176.117 0.459 0.000 1.097 10 I CA 0.607 62.129 61.300 0.370 0.000 1.363 10 I CB -0.436 37.812 38.000 0.413 0.000 1.051 10 I HN 0.035 nan 8.210 nan 0.000 0.413 11 V N 1.462 121.572 119.914 0.326 0.000 2.255 11 V HA -0.299 3.821 4.120 -0.000 0.000 0.247 11 V C 2.246 178.582 176.094 0.404 0.000 1.051 11 V CA 2.105 64.567 62.300 0.268 0.000 1.018 11 V CB -0.852 31.007 31.823 0.060 0.000 0.641 11 V HN 0.466 nan 8.190 nan 0.000 0.445 12 N N 0.316 119.196 118.700 0.301 0.000 2.037 12 N HA -0.220 4.519 4.740 -0.000 0.000 0.196 12 N C 1.764 177.447 175.510 0.289 0.000 1.034 12 N CA 2.152 55.370 53.050 0.281 0.000 0.861 12 N CB -0.557 38.047 38.487 0.194 0.000 1.039 12 N HN 0.438 nan 8.380 nan 0.000 0.427 13 I N 0.414 121.151 120.570 0.280 0.000 2.163 13 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 13 I C 2.234 178.502 176.117 0.253 0.000 1.085 13 I CA 1.123 62.586 61.300 0.272 0.000 1.347 13 I CB -0.335 37.818 38.000 0.256 0.000 1.044 13 I HN 0.023 nan 8.210 nan 0.000 0.408 14 F N 1.074 121.041 119.950 0.029 0.000 2.250 14 F HA -0.259 4.268 4.527 -0.000 0.000 0.301 14 F C 2.289 177.963 175.800 -0.209 0.000 1.077 14 F CA 1.810 59.656 58.000 -0.257 0.000 1.348 14 F CB -0.452 38.374 39.000 -0.290 0.000 1.040 14 F HN 0.121 nan 8.300 nan 0.000 0.509 15 H N -0.634 118.484 119.070 0.080 0.000 2.502 15 H HA -0.017 4.539 4.556 -0.000 0.000 0.283 15 H C 2.020 177.354 175.328 0.011 0.000 1.015 15 H CA 1.219 57.238 56.048 -0.048 0.000 1.298 15 H CB -0.085 29.718 29.762 0.069 0.000 1.411 15 H HN 0.380 nan 8.280 nan 0.000 0.556 16 Q N -0.727 119.165 119.800 0.153 0.000 2.291 16 Q HA -0.135 4.204 4.340 -0.000 0.000 0.205 16 Q C 0.908 176.840 176.000 -0.112 0.000 0.970 16 Q CA 1.129 56.963 55.803 0.051 0.000 0.876 16 Q CB 0.189 28.956 28.738 0.049 0.000 0.935 16 Q HN 0.587 nan 8.270 nan 0.000 0.455 17 Y N -1.127 119.068 120.300 -0.175 0.000 2.389 17 Y HA -0.031 4.519 4.550 -0.000 0.000 0.292 17 Y C 2.512 178.270 175.900 -0.238 0.000 1.117 17 Y CA 1.007 58.981 58.100 -0.210 0.000 1.195 17 Y CB 0.165 38.455 38.460 -0.284 0.000 1.076 17 Y HN 0.103 nan 8.280 nan 0.000 0.548 18 S N -1.322 114.245 115.700 -0.221 0.000 2.527 18 S HA -0.037 4.433 4.470 -0.000 0.000 0.222 18 S C 1.640 176.284 174.600 0.073 0.000 0.985 18 S CA 0.734 58.790 58.200 -0.240 0.000 0.921 18 S CB -0.696 62.126 63.200 -0.631 0.000 0.772 18 S HN 0.142 nan 8.310 nan 0.000 0.529 19 V N 2.015 122.016 119.914 0.145 0.000 2.951 19 V HA 0.062 4.181 4.120 -0.000 0.000 0.255 19 V C 2.572 178.697 176.094 0.051 0.000 1.088 19 V CA 0.738 63.156 62.300 0.196 0.000 1.109 19 V CB -0.666 31.256 31.823 0.165 0.000 0.724 19 V HN 0.424 nan 8.190 nan 0.000 0.471 20 R N 1.124 121.622 120.500 -0.003 0.000 2.261 20 R HA -0.041 4.299 4.340 -0.000 0.000 0.236 20 R C 0.784 177.075 176.300 -0.015 0.000 1.141 20 R CA 1.484 57.563 56.100 -0.035 0.000 1.001 20 R CB -0.622 29.637 30.300 -0.069 0.000 0.866 20 R HN 0.634 nan 8.270 nan 0.000 0.468 25 D N 1.947 122.352 120.400 0.008 0.000 2.340 25 D HA 0.137 4.777 4.640 -0.000 0.000 0.217 25 D C 0.455 176.909 176.300 0.256 0.000 1.081 25 D CA 0.939 54.986 54.000 0.077 0.000 0.842 25 D CB 0.117 40.968 40.800 0.085 0.000 0.934 25 D HN 0.290 nan 8.370 nan 0.000 0.511 26 T N -1.064 113.582 114.554 0.153 0.000 2.924 26 T HA 0.643 4.993 4.350 -0.000 0.000 0.291 26 T C -0.197 174.512 174.700 0.015 0.000 1.045 26 T CA -1.005 61.191 62.100 0.160 0.000 1.015 26 T CB 2.280 71.223 68.868 0.125 0.000 1.103 26 T HN 0.215 nan 8.240 nan 0.000 0.496 27 L N -0.373 120.860 121.223 0.017 0.000 2.434 27 L HA 0.781 5.120 4.340 -0.000 0.000 0.260 27 L C -0.081 176.798 176.870 0.015 0.000 0.983 27 L CA -1.173 53.647 54.840 -0.033 0.000 0.820 27 L CB 1.993 43.968 42.059 -0.141 0.000 1.361 27 L HN 0.940 nan 8.230 nan 0.000 0.410 28 S N 0.888 116.593 115.700 0.009 0.000 2.566 28 S HA 0.109 4.579 4.470 -0.000 0.000 0.280 28 S C 0.810 175.416 174.600 0.010 0.000 1.343 28 S CA -0.268 57.940 58.200 0.013 0.000 1.036 28 S CB 0.971 64.175 63.200 0.006 0.000 0.866 28 S HN 0.851 nan 8.310 nan 0.000 0.526 29 K N 2.178 122.584 120.400 0.011 0.000 2.057 29 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 29 K C 2.372 178.960 176.600 -0.020 0.000 1.049 29 K CA 1.356 57.647 56.287 0.007 0.000 0.931 29 K CB -0.998 31.507 32.500 0.009 0.000 0.714 29 K HN 0.859 nan 8.250 nan 0.000 0.440 30 G N 1.519 110.302 108.800 -0.030 0.000 2.442 30 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.219 30 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.219 30 G C 1.253 176.127 174.900 -0.044 0.000 1.141 30 G CA 0.742 45.811 45.100 -0.052 0.000 0.763 30 G HN 0.362 nan 8.290 nan 0.000 0.554 31 E N -0.162 120.028 120.200 -0.016 0.000 2.107 31 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 31 E C 3.047 179.643 176.600 -0.007 0.000 0.982 31 E CA 0.892 57.298 56.400 0.010 0.000 0.809 31 E CB -0.300 29.413 29.700 0.021 0.000 0.756 31 E HN 0.406 nan 8.360 nan 0.000 0.459 32 L N 1.663 122.872 121.223 -0.024 0.000 2.027 32 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 32 L C 2.709 179.573 176.870 -0.010 0.000 1.074 32 L CA 2.745 57.571 54.840 -0.024 0.000 0.745 32 L CB -2.307 39.778 42.059 0.043 0.000 0.898 32 L HN 0.261 nan 8.230 nan 0.000 0.433 33 K N -0.817 119.544 120.400 -0.064 0.000 2.034 33 K HA -0.337 3.983 4.320 -0.000 0.000 0.214 33 K C 2.213 178.721 176.600 -0.154 0.000 1.051 33 K CA 2.118 58.269 56.287 -0.227 0.000 0.931 33 K CB -1.197 31.038 32.500 -0.442 0.000 0.715 33 K HN 0.836 nan 8.250 nan 0.000 0.446 34 Q N -0.628 119.120 119.800 -0.086 0.000 2.045 34 Q HA -0.168 4.171 4.340 -0.000 0.000 0.206 34 Q C 2.209 178.235 176.000 0.044 0.000 0.991 34 Q CA 1.777 57.583 55.803 0.005 0.000 0.851 34 Q CB -0.253 28.521 28.738 0.061 0.000 0.911 34 Q HN 0.486 nan 8.270 nan 0.000 0.418 35 L N 1.124 122.313 121.223 -0.056 0.000 1.997 35 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 35 L C 2.110 178.915 176.870 -0.108 0.000 1.074 35 L CA 1.770 56.404 54.840 -0.344 0.000 0.763 35 L CB -1.302 40.420 42.059 -0.562 0.000 0.890 35 L HN 0.358 nan 8.230 nan 0.000 0.434 36 L N -0.934 120.322 121.223 0.055 0.000 2.083 36 L HA -0.216 4.123 4.340 -0.000 0.000 0.209 36 L C 2.338 179.309 176.870 0.169 0.000 1.083 36 L CA 1.613 56.545 54.840 0.154 0.000 0.752 36 L CB -0.942 41.290 42.059 0.289 0.000 0.899 36 L HN 0.334 nan 8.230 nan 0.000 0.433 37 T N -0.589 114.100 114.554 0.226 0.000 2.643 37 T HA -0.260 4.090 4.350 -0.000 0.000 0.264 37 T C 1.879 176.656 174.700 0.129 0.000 1.045 37 T CA 1.501 63.729 62.100 0.213 0.000 1.155 37 T CB -0.150 68.837 68.868 0.197 0.000 0.863 37 T HN 0.217 nan 8.240 nan 0.000 0.420 38 K N 0.514 120.988 120.400 0.123 0.000 2.439 38 K HA -0.025 4.295 4.320 -0.000 0.000 0.197 38 K C 1.624 178.292 176.600 0.114 0.000 1.041 38 K CA 0.846 57.209 56.287 0.126 0.000 0.970 38 K CB 0.248 32.851 32.500 0.172 0.000 0.773 38 K HN 0.191 nan 8.250 nan 0.000 0.479 39 E N -0.422 119.830 120.200 0.086 0.000 2.514 39 E HA 0.071 4.421 4.350 -0.000 0.000 0.215 39 E C 1.196 177.836 176.600 0.066 0.000 0.946 39 E CA 0.111 56.558 56.400 0.079 0.000 1.038 39 E CB 0.677 30.414 29.700 0.061 0.000 1.069 39 E HN 0.263 nan 8.360 nan 0.000 0.503 40 L N 0.145 121.400 121.223 0.054 0.000 2.638 40 L HA 0.254 4.593 4.340 -0.000 0.000 0.232 40 L C 2.136 179.012 176.870 0.010 0.000 1.099 40 L CA 0.393 55.247 54.840 0.024 0.000 0.883 40 L CB -0.011 42.047 42.059 -0.003 0.000 1.136 40 L HN -0.027 nan 8.230 nan 0.000 0.492 41 A N 1.572 124.409 122.820 0.028 0.000 1.836 41 A HA -0.404 3.916 4.320 -0.000 0.000 0.269 41 A C 1.927 179.511 177.584 -0.000 0.000 2.597 41 A CA 2.862 54.912 52.037 0.021 0.000 0.810 41 A CB -1.117 17.908 19.000 0.041 0.000 0.833 41 A HN 0.622 nan 8.150 nan 0.000 0.542 42 N N -1.179 117.526 118.700 0.009 0.000 2.028 42 N HA -0.138 4.602 4.740 -0.000 0.000 0.194 42 N C 1.822 177.317 175.510 -0.025 0.000 1.050 42 N CA 2.147 55.199 53.050 0.003 0.000 0.848 42 N CB -0.996 37.509 38.487 0.030 0.000 1.038 42 N HN 0.638 nan 8.380 nan 0.000 0.423 43 T N 2.878 117.414 114.554 -0.029 0.000 2.649 43 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 43 T C 2.122 176.769 174.700 -0.087 0.000 1.036 43 T CA 1.196 63.262 62.100 -0.057 0.000 1.157 43 T CB -0.438 68.391 68.868 -0.066 0.000 0.861 43 T HN 0.235 nan 8.240 nan 0.000 0.445 44 I N 1.614 122.130 120.570 -0.090 0.000 2.226 44 I HA -0.160 4.009 4.170 -0.000 0.000 0.245 44 I C 3.201 179.251 176.117 -0.110 0.000 1.100 44 I CA 1.736 62.959 61.300 -0.128 0.000 1.374 44 I CB -0.768 37.151 38.000 -0.135 0.000 1.057 44 I HN 0.323 nan 8.210 nan 0.000 0.413 45 K N 0.525 120.880 120.400 -0.075 0.000 2.283 45 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 45 K C 1.638 178.190 176.600 -0.081 0.000 1.048 45 K CA 1.417 57.664 56.287 -0.066 0.000 0.948 45 K CB -0.830 31.645 32.500 -0.042 0.000 0.742 45 K HN 0.354 nan 8.250 nan 0.000 0.458 46 N N -0.458 118.188 118.700 -0.089 0.000 2.415 46 N HA 0.073 4.813 4.740 -0.000 0.000 0.176 46 N C 0.830 176.257 175.510 -0.139 0.000 1.042 46 N CA 0.833 53.821 53.050 -0.103 0.000 0.902 46 N CB -0.135 38.307 38.487 -0.074 0.000 0.986 46 N HN 0.528 nan 8.380 nan 0.000 0.447 47 I N 1.694 122.172 120.570 -0.152 0.000 2.680 47 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 47 I C 1.575 177.588 176.117 -0.173 0.000 1.144 47 I CA 0.313 61.498 61.300 -0.191 0.000 1.370 47 I CB -1.173 36.722 38.000 -0.175 0.000 1.420 47 I HN 0.280 nan 8.210 nan 0.000 0.540 48 K N 3.655 123.931 120.400 -0.207 0.000 2.103 48 K HA -0.067 4.253 4.320 -0.000 0.000 0.204 48 K C 1.171 177.704 176.600 -0.111 0.000 1.052 48 K CA 1.197 57.395 56.287 -0.148 0.000 0.945 48 K CB -0.373 32.037 32.500 -0.149 0.000 0.722 48 K HN 0.939 nan 8.250 nan 0.000 0.443 49 D N 1.020 121.350 120.400 -0.116 0.000 2.441 49 D HA 0.210 4.850 4.640 -0.000 0.000 0.243 49 D C 1.236 177.486 176.300 -0.084 0.000 1.257 49 D CA 0.609 54.560 54.000 -0.080 0.000 1.027 49 D CB 0.519 41.280 40.800 -0.065 0.000 1.084 49 D HN 0.381 nan 8.370 nan 0.000 0.514 50 K N 2.340 122.696 120.400 -0.074 0.000 2.519 50 K HA 0.043 4.363 4.320 -0.000 0.000 0.196 50 K C 1.332 177.892 176.600 -0.067 0.000 1.041 50 K CA 1.211 57.453 56.287 -0.076 0.000 0.954 50 K CB -0.264 32.201 32.500 -0.058 0.000 0.774 50 K HN 0.497 nan 8.250 nan 0.000 0.480 51 A N -0.250 122.538 122.820 -0.054 0.000 3.012 51 A HA 0.634 4.954 4.320 -0.000 0.000 0.295 51 A C 1.489 179.046 177.584 -0.044 0.000 1.338 51 A CA 0.539 52.553 52.037 -0.040 0.000 0.981 51 A CB -0.507 18.478 19.000 -0.025 0.000 1.091 51 A HN 0.831 nan 8.150 nan 0.000 0.602 52 V N -1.572 118.301 119.914 -0.068 0.000 3.103 52 V HA 0.291 4.411 4.120 -0.000 0.000 0.229 52 V C 2.049 178.087 176.094 -0.093 0.000 1.304 52 V CA 1.206 63.463 62.300 -0.072 0.000 1.298 52 V CB -0.598 nan 31.823 nan 0.000 1.093 52 V HN 0.505 nan 8.190 nan 0.000 0.489 53 I N 0.777 121.256 120.570 -0.152 0.000 3.059 53 I HA 0.186 4.355 4.170 -0.000 0.000 0.270 53 I C 2.038 178.062 176.117 -0.156 0.000 1.238 53 I CA 2.466 63.621 61.300 -0.242 0.000 1.478 53 I CB -1.696 36.023 38.000 -0.467 0.000 1.097 53 I HN 0.602 nan 8.210 nan 0.000 0.455 54 D N 0.880 121.229 120.400 -0.085 0.000 2.087 54 D HA -0.185 4.455 4.640 -0.000 0.000 0.192 54 D C 2.211 178.532 176.300 0.034 0.000 0.993 54 D CA 2.929 56.925 54.000 -0.008 0.000 0.828 54 D CB -0.800 39.994 40.800 -0.011 0.000 0.968 54 D HN 0.820 nan 8.370 nan 0.000 0.448 55 E N -0.424 119.782 120.200 0.009 0.000 2.038 55 E HA 0.093 4.442 4.350 -0.000 0.000 0.195 55 E C 2.571 179.204 176.600 0.055 0.000 1.000 55 E CA 2.724 59.138 56.400 0.024 0.000 0.803 55 E CB -1.422 28.280 29.700 0.004 0.000 0.750 55 E HN 1.354 nan 8.360 nan 0.000 0.448 56 I N -0.772 119.827 120.570 0.049 0.000 2.315 56 I HA 0.096 4.266 4.170 -0.000 0.000 0.248 56 I C 2.615 178.864 176.117 0.219 0.000 1.117 56 I CA 1.764 63.117 61.300 0.089 0.000 1.404 56 I CB -1.025 37.001 38.000 0.044 0.000 1.071 56 I HN 0.387 nan 8.210 nan 0.000 0.419 57 F N 1.276 121.219 119.950 -0.012 0.000 2.113 57 F HA -0.049 4.478 4.527 -0.000 0.000 0.297 57 F C 3.145 178.943 175.800 -0.003 0.000 1.103 57 F CA 1.817 59.813 58.000 -0.007 0.000 1.248 57 F CB -1.197 37.798 39.000 -0.008 0.000 0.999 57 F HN 0.442 nan 8.300 nan 0.000 0.475 58 Q N 0.237 120.138 119.800 0.170 0.000 2.124 58 Q HA -0.041 4.298 4.340 -0.000 0.000 0.202 58 Q C 2.512 178.538 176.000 0.043 0.000 0.977 58 Q CA 1.571 57.415 55.803 0.069 0.000 0.850 58 Q CB -1.934 26.839 28.738 0.059 0.000 0.901 58 Q HN 0.473 nan 8.270 nan 0.000 0.429 59 G N 0.935 109.772 108.800 0.062 0.000 2.514 59 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 59 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 59 G C 1.645 176.563 174.900 0.030 0.000 1.198 59 G CA 1.271 46.397 45.100 0.044 0.000 0.780 59 G HN 0.536 nan 8.290 nan 0.000 0.565 60 L N 1.251 122.495 121.223 0.035 0.000 1.925 60 L HA -0.196 4.144 4.340 -0.000 0.000 0.232 60 L C 2.948 179.802 176.870 -0.028 0.000 1.089 60 L CA 1.993 56.832 54.840 -0.002 0.000 0.806 60 L CB -0.857 41.185 42.059 -0.027 0.000 0.899 60 L HN 0.334 nan 8.230 nan 0.000 0.435 61 D N 0.559 120.920 120.400 -0.065 0.000 2.191 61 D HA -0.268 4.372 4.640 -0.000 0.000 0.195 61 D C 1.908 178.190 176.300 -0.030 0.000 1.003 61 D CA 1.541 55.505 54.000 -0.060 0.000 0.867 61 D CB -0.691 40.060 40.800 -0.082 0.000 0.926 61 D HN 0.426 nan 8.370 nan 0.000 0.450 62 A N -0.047 122.763 122.820 -0.017 0.000 2.042 62 A HA -0.212 4.108 4.320 -0.000 0.000 0.222 62 A C 0.877 178.459 177.584 -0.003 0.000 1.167 62 A CA 1.570 53.603 52.037 -0.005 0.000 0.649 62 A CB -0.328 18.674 19.000 0.003 0.000 0.809 62 A HN 0.224 nan 8.150 nan 0.000 0.457 63 N N -1.916 116.783 118.700 -0.003 0.000 2.716 63 N HA 0.186 4.926 4.740 -0.000 0.000 0.245 63 N C 0.630 176.139 175.510 -0.001 0.000 1.495 63 N CA 0.533 53.583 53.050 0.000 0.000 0.759 63 N CB 1.221 39.711 38.487 0.006 0.000 1.261 63 N HN 0.373 nan 8.380 nan 0.000 0.515 64 Q N -1.434 118.361 119.800 -0.008 0.000 2.269 64 Q HA 0.046 4.386 4.340 -0.000 0.000 0.201 64 Q C 0.465 176.463 176.000 -0.004 0.000 0.946 64 Q CA 1.085 56.880 55.803 -0.013 0.000 0.877 64 Q CB -0.336 28.386 28.738 -0.027 0.000 0.963 64 Q HN 0.347 nan 8.270 nan 0.000 0.472 65 D N 1.043 121.443 120.400 0.000 0.000 2.378 65 D HA 0.008 4.647 4.640 -0.000 0.000 0.227 65 D C -0.120 176.188 176.300 0.013 0.000 1.012 65 D CA 0.297 54.300 54.000 0.006 0.000 0.905 65 D CB -0.071 40.732 40.800 0.005 0.000 0.895 65 D HN 0.664 nan 8.370 nan 0.000 0.532 66 E N 1.762 121.971 120.200 0.014 0.000 2.351 66 E HA 0.014 4.364 4.350 -0.000 0.000 0.266 66 E C 0.309 176.926 176.600 0.030 0.000 1.031 66 E CA 0.016 56.429 56.400 0.022 0.000 0.911 66 E CB 0.638 30.351 29.700 0.022 0.000 0.986 66 E HN 0.036 nan 8.360 nan 0.000 0.446 67 Q N 1.981 121.803 119.800 0.037 0.000 2.286 67 Q HA 0.238 4.577 4.340 -0.000 0.000 0.257 67 Q C -0.177 175.864 176.000 0.068 0.000 0.941 67 Q CA -0.232 55.601 55.803 0.050 0.000 0.912 67 Q CB 1.457 30.227 28.738 0.053 0.000 1.192 67 Q HN 0.414 nan 8.270 nan 0.000 0.410 68 V N -0.753 119.215 119.914 0.090 0.000 3.040 68 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 68 V C -0.731 175.480 176.094 0.195 0.000 1.115 68 V CA -1.160 61.210 62.300 0.117 0.000 0.998 68 V CB 2.309 34.197 31.823 0.108 0.000 1.042 68 V HN 0.760 nan 8.190 nan 0.000 0.433 69 D N 0.975 121.479 120.400 0.174 0.000 2.467 69 D HA 0.403 5.042 4.640 -0.000 0.000 0.245 69 D C 0.658 176.957 176.300 -0.002 0.000 1.038 69 D CA -0.963 53.149 54.000 0.187 0.000 1.038 69 D CB 1.065 41.940 40.800 0.125 0.000 1.278 69 D HN 0.380 nan 8.370 nan 0.000 0.564 70 F N 0.240 119.872 119.950 -0.531 0.000 2.087 70 F HA -0.312 4.214 4.527 -0.001 0.000 0.299 70 F C 2.657 178.348 175.800 -0.181 0.000 1.100 70 F CA 2.527 60.156 58.000 -0.619 0.000 1.226 70 F CB -0.335 38.249 39.000 -0.693 0.000 0.983 70 F HN 0.279 nan 8.300 nan 0.000 0.479 71 Q N -0.357 119.473 119.800 0.049 0.000 2.014 71 Q HA -0.322 4.018 4.340 -0.000 0.000 0.207 71 Q C 2.201 178.161 176.000 -0.067 0.000 0.993 71 Q CA 1.992 57.798 55.803 0.005 0.000 0.850 71 Q CB -0.875 27.883 28.738 0.033 0.000 0.916 71 Q HN 0.739 nan 8.270 nan 0.000 0.417 72 E N -0.302 119.885 120.200 -0.022 0.000 2.153 72 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 72 E C 1.626 178.213 176.600 -0.022 0.000 0.988 72 E CA 1.544 57.936 56.400 -0.014 0.000 0.811 72 E CB -0.521 29.194 29.700 0.025 0.000 0.746 72 E HN 0.505 nan 8.360 nan 0.000 0.466 73 F N 1.031 120.851 119.950 -0.217 0.000 2.069 73 F HA -0.160 4.366 4.527 -0.000 0.000 0.298 73 F C 1.911 177.517 175.800 -0.322 0.000 1.113 73 F CA 1.384 59.228 58.000 -0.260 0.000 1.214 73 F CB -0.465 38.306 39.000 -0.382 0.000 0.978 73 F HN 0.084 nan 8.300 nan 0.000 0.474 74 I N 1.041 121.152 120.570 -0.765 0.000 2.361 74 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 74 I C 2.839 178.685 176.117 -0.451 0.000 1.133 74 I CA 1.604 62.404 61.300 -0.834 0.000 1.413 74 I CB -1.834 35.769 38.000 -0.660 0.000 1.073 74 I HN 0.446 nan 8.210 nan 0.000 0.424 75 S N 1.210 116.742 115.700 -0.279 0.000 2.359 75 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 75 S C 2.144 176.645 174.600 -0.165 0.000 1.039 75 S CA 1.655 59.757 58.200 -0.165 0.000 1.042 75 S CB -0.614 nan 63.200 nan 0.000 0.915 75 S HN 0.355 nan 8.310 nan 0.000 0.439 76 L N 0.839 121.960 121.223 -0.169 0.000 2.056 76 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 76 L C 2.562 179.322 176.870 -0.183 0.000 1.078 76 L CA 0.747 55.511 54.840 -0.127 0.000 0.749 76 L CB -0.626 41.403 42.059 -0.050 0.000 0.901 76 L HN 0.307 nan 8.230 nan 0.000 0.433 77 V N 0.441 120.167 119.914 -0.314 0.000 2.287 77 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 77 V C 2.862 178.824 176.094 -0.221 0.000 1.053 77 V CA 1.833 63.943 62.300 -0.316 0.000 1.027 77 V CB -1.092 30.414 31.823 -0.529 0.000 0.646 77 V HN 0.499 nan 8.190 nan 0.000 0.447 78 A N 0.011 122.705 122.820 -0.211 0.000 1.940 78 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 78 A C 2.162 179.675 177.584 -0.117 0.000 1.190 78 A CA 2.599 54.560 52.037 -0.126 0.000 0.647 78 A CB -0.643 18.290 19.000 -0.112 0.000 0.821 78 A HN 0.536 nan 8.150 nan 0.000 0.457 79 I N -0.563 119.932 120.570 -0.124 0.000 2.193 79 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 79 I C 2.972 179.001 176.117 -0.147 0.000 1.084 79 I CA 1.056 62.286 61.300 -0.116 0.000 1.365 79 I CB -0.433 37.511 38.000 -0.094 0.000 1.064 79 I HN 0.330 nan 8.210 nan 0.000 0.410 80 A N 0.769 123.499 122.820 -0.151 0.000 1.903 80 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 80 A C 2.361 179.827 177.584 -0.197 0.000 1.191 80 A CA 1.883 53.821 52.037 -0.166 0.000 0.638 80 A CB -1.128 17.781 19.000 -0.152 0.000 0.823 80 A HN 0.411 nan 8.150 nan 0.000 0.451 81 L N -0.996 120.100 121.223 -0.212 0.000 2.046 81 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 81 L C 2.860 179.341 176.870 -0.649 0.000 1.077 81 L CA 1.904 56.552 54.840 -0.319 0.000 0.747 81 L CB -0.485 41.474 42.059 -0.165 0.000 0.896 81 L HN 0.476 nan 8.230 nan 0.000 0.432 82 K N 0.067 120.161 120.400 -0.511 0.000 1.977 82 K HA -0.226 4.094 4.320 -0.000 0.000 0.218 82 K C 2.060 178.502 176.600 -0.264 0.000 1.051 82 K CA 1.404 57.417 56.287 -0.457 0.000 0.953 82 K CB -0.941 31.448 32.500 -0.185 0.000 0.727 82 K HN 0.491 nan 8.250 nan 0.000 0.445 83 A N 0.068 122.788 122.820 -0.167 0.000 2.148 83 A HA -0.041 4.279 4.320 -0.000 0.000 0.222 83 A C 2.102 179.575 177.584 -0.185 0.000 1.161 83 A CA 2.201 54.168 52.037 -0.116 0.000 0.662 83 A CB -0.737 18.185 19.000 -0.130 0.000 0.799 83 A HN 0.727 nan 8.150 nan 0.000 0.466 84 A N -2.389 120.302 122.820 -0.214 0.000 2.423 84 A HA 0.424 4.744 4.320 -0.000 0.000 0.246 84 A C 0.584 178.094 177.584 -0.125 0.000 1.278 84 A CA 0.319 52.232 52.037 -0.206 0.000 0.903 84 A CB -0.308 18.603 19.000 -0.149 0.000 0.997 84 A HN 0.575 nan 8.150 nan 0.000 0.510 85 H N -2.666 116.227 119.070 -0.296 0.000 2.820 85 H HA -0.244 4.312 4.556 -0.000 0.000 0.295 85 H C -0.357 174.759 175.328 -0.352 0.000 1.187 85 H CA 1.075 56.953 56.048 -0.282 0.000 1.144 85 H CB -3.023 26.673 29.762 -0.111 0.000 1.354 85 H HN 0.733 nan 8.280 nan 0.000 0.395 86 Y N -3.140 117.093 120.300 -0.111 0.000 4.032 86 Y HA -0.270 4.280 4.550 -0.000 0.000 0.230 86 Y C 0.548 176.318 175.900 -0.216 0.000 1.202 86 Y CA 0.934 58.930 58.100 -0.173 0.000 1.878 86 Y CB -2.121 36.235 38.460 -0.175 0.000 1.586 86 Y HN 0.546 nan 8.280 nan 0.000 0.673 87 H N 0.621 119.658 119.070 -0.055 0.000 2.702 87 H HA 0.334 4.890 4.556 -0.000 0.000 0.252 87 H C 1.371 176.592 175.328 -0.179 0.000 1.493 87 H CA 0.383 56.353 56.048 -0.130 0.000 1.273 87 H CB 0.590 30.290 29.762 -0.103 0.000 1.537 87 H HN 0.459 nan 8.280 nan 0.000 0.547 88 T N -1.409 113.078 114.554 -0.112 0.000 3.113 88 T HA -0.009 4.341 4.350 -0.000 0.000 0.256 88 T C 0.884 175.552 174.700 -0.054 0.000 1.131 88 T CA 0.259 62.307 62.100 -0.087 0.000 1.074 88 T CB 0.086 68.926 68.868 -0.046 0.000 0.944 88 T HN 0.624 nan 8.240 nan 0.000 0.516 89 H N -0.877 118.228 119.070 0.059 0.000 3.117 89 H HA 0.829 5.385 4.556 -0.001 0.000 0.288 89 H C 0.356 175.687 175.328 0.006 0.000 1.604 89 H CA -1.181 54.886 56.048 0.032 0.000 1.488 89 H CB 0.682 30.465 29.762 0.034 0.000 1.813 89 H HN 0.224 nan 8.280 nan 0.000 0.817 90 K N 0.000 120.530 120.400 0.217 0.000 2.780 90 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 90 K CA 0.000 56.343 56.287 0.093 0.000 0.838 90 K CB 0.000 32.533 32.500 0.055 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543