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 2hgj_1_1 DATA FIRST_RESID 1 DATA SEQUENCE MRKQLEEARK LSPVELEKLV REKKRELMEL RFQASIGQLS QNHKIRDLKR DATA SEQUENCE QIARLLTVLN EKRRQNA 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 R N -0.114 120.385 120.500 -0.002 0.000 2.185 2 R HA -0.151 4.189 4.340 0.000 0.000 0.247 2 R C 1.959 178.259 176.300 -0.000 0.000 1.159 2 R CA 1.271 57.370 56.100 -0.001 0.000 0.988 2 R CB -0.102 30.197 30.300 -0.002 0.000 0.871 2 R HN 0.202 nan 8.270 nan 0.000 0.458 3 K N 0.845 121.244 120.400 -0.000 0.000 2.001 3 K HA -0.211 4.109 4.320 0.000 0.000 0.214 3 K C 2.012 178.613 176.600 0.002 0.000 1.050 3 K CA 1.731 58.018 56.287 0.000 0.000 0.934 3 K CB -0.223 32.277 32.500 0.000 0.000 0.718 3 K HN 0.112 nan 8.250 nan 0.000 0.443 4 Q N 0.666 120.467 119.800 0.002 0.000 2.112 4 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 4 Q C 2.067 178.069 176.000 0.003 0.000 0.987 4 Q CA 1.159 56.964 55.803 0.004 0.000 0.858 4 Q CB -0.622 28.119 28.738 0.005 0.000 0.905 4 Q HN 0.257 nan 8.270 nan 0.000 0.420 5 L N 0.823 122.048 121.223 0.002 0.000 2.021 5 L HA -0.257 4.083 4.340 0.000 0.000 0.215 5 L C 1.809 178.681 176.870 0.002 0.000 1.074 5 L CA 1.896 56.738 54.840 0.002 0.000 0.760 5 L CB -0.503 41.557 42.059 0.001 0.000 0.889 5 L HN 0.172 nan 8.230 nan 0.000 0.433 6 E N 0.198 120.399 120.200 0.002 0.000 2.005 6 E HA -0.251 4.099 4.350 0.000 0.000 0.198 6 E C 2.003 178.604 176.600 0.002 0.000 1.010 6 E CA 1.865 58.266 56.400 0.002 0.000 0.825 6 E CB -0.833 28.867 29.700 0.001 0.000 0.769 6 E HN 0.625 nan 8.360 nan 0.000 0.456 7 E N 1.845 122.047 120.200 0.002 0.000 2.171 7 E HA -0.150 4.200 4.350 0.000 0.000 0.197 7 E C 1.871 178.473 176.600 0.003 0.000 0.997 7 E CA 1.262 57.663 56.400 0.003 0.000 0.810 7 E CB -0.540 29.162 29.700 0.003 0.000 0.738 7 E HN 0.320 nan 8.360 nan 0.000 0.467 8 A N 2.212 125.034 122.820 0.003 0.000 1.862 8 A HA -0.300 4.020 4.320 0.000 0.000 0.214 8 A C 1.998 179.584 177.584 0.003 0.000 1.228 8 A CA 2.092 54.131 52.037 0.003 0.000 0.665 8 A CB -0.595 18.407 19.000 0.003 0.000 0.845 8 A HN 0.075 nan 8.150 nan 0.000 0.459 9 R N -0.210 120.291 120.500 0.002 0.000 2.224 9 R HA -0.253 4.087 4.340 0.000 0.000 0.251 9 R C 1.929 178.230 176.300 0.002 0.000 1.123 9 R CA 1.977 58.078 56.100 0.002 0.000 0.944 9 R CB -1.229 29.072 30.300 0.002 0.000 0.910 9 R HN 0.566 nan 8.270 nan 0.000 0.440 10 K N 0.815 121.217 120.400 0.002 0.000 2.001 10 K HA -0.147 4.173 4.320 0.000 0.000 0.223 10 K C 1.545 178.147 176.600 0.002 0.000 1.055 10 K CA 1.129 57.418 56.287 0.002 0.000 0.965 10 K CB -1.048 31.453 32.500 0.002 0.000 0.730 10 K HN 0.057 nan 8.250 nan 0.000 0.449 11 L N 0.098 121.322 121.223 0.003 0.000 2.444 11 L HA -0.053 4.287 4.340 0.000 0.000 0.251 11 L C 1.279 178.151 176.870 0.003 0.000 1.247 11 L CA 0.694 55.535 54.840 0.003 0.000 0.825 11 L CB 0.354 42.414 42.059 0.003 0.000 1.129 11 L HN 0.144 nan 8.230 nan 0.000 0.527 12 S N -1.422 114.279 115.700 0.003 0.000 4.261 12 S HA 0.417 4.887 4.470 0.000 0.000 0.232 12 S C -2.290 172.311 174.600 0.003 0.000 1.122 12 S CA -0.190 58.011 58.200 0.003 0.000 1.487 12 S CB 0.389 63.590 63.200 0.002 0.000 1.550 12 S HN 0.501 nan 8.310 nan 0.000 0.699 13 P HA -0.063 nan 4.420 nan 0.000 0.204 13 P C 1.583 178.885 177.300 0.003 0.000 1.012 13 P CA 0.945 64.047 63.100 0.003 0.000 0.835 13 P CB -0.795 30.907 31.700 0.002 0.000 0.603 14 V N 0.923 120.838 119.914 0.003 0.000 2.257 14 V HA -0.355 3.765 4.120 0.000 0.000 0.257 14 V C 2.382 178.478 176.094 0.003 0.000 1.077 14 V CA 3.079 65.381 62.300 0.003 0.000 1.063 14 V CB -1.433 30.391 31.823 0.003 0.000 0.664 14 V HN 0.218 nan 8.190 nan 0.000 0.450 15 E N 0.229 120.431 120.200 0.003 0.000 1.983 15 E HA -0.265 4.085 4.350 0.000 0.000 0.208 15 E C 1.988 178.590 176.600 0.004 0.000 1.006 15 E CA 1.728 58.130 56.400 0.003 0.000 0.872 15 E CB -0.940 28.762 29.700 0.003 0.000 0.806 15 E HN 0.562 nan 8.360 nan 0.000 0.510 16 L N 1.603 122.828 121.223 0.004 0.000 2.082 16 L HA -0.386 3.954 4.340 0.000 0.000 0.223 16 L C 1.725 178.598 176.870 0.005 0.000 1.086 16 L CA 2.296 57.139 54.840 0.005 0.000 0.793 16 L CB -0.823 41.239 42.059 0.004 0.000 0.896 16 L HN 0.241 nan 8.230 nan 0.000 0.441 17 E N 0.364 120.567 120.200 0.005 0.000 2.012 17 E HA -0.314 4.036 4.350 0.000 0.000 0.211 17 E C 2.010 178.613 176.600 0.006 0.000 1.029 17 E CA 2.329 58.732 56.400 0.006 0.000 0.867 17 E CB -0.479 29.224 29.700 0.005 0.000 0.790 17 E HN 0.746 nan 8.360 nan 0.000 0.482 18 K N 1.445 121.848 120.400 0.006 0.000 2.152 18 K HA -0.153 4.167 4.320 0.000 0.000 0.206 18 K C 2.395 178.999 176.600 0.007 0.000 1.048 18 K CA 1.428 57.718 56.287 0.006 0.000 0.933 18 K CB -0.500 32.002 32.500 0.005 0.000 0.721 18 K HN 0.183 nan 8.250 nan 0.000 0.447 19 L N 1.936 123.163 121.223 0.006 0.000 1.976 19 L HA -0.131 4.209 4.340 0.000 0.000 0.209 19 L C 2.281 179.156 176.870 0.009 0.000 1.071 19 L CA 1.931 56.775 54.840 0.007 0.000 0.746 19 L CB -1.229 40.834 42.059 0.006 0.000 0.890 19 L HN 0.199 nan 8.230 nan 0.000 0.432 20 V N 1.213 121.133 119.914 0.009 0.000 2.332 20 V HA -0.265 3.855 4.120 0.000 0.000 0.248 20 V C 3.033 179.134 176.094 0.013 0.000 1.055 20 V CA 1.544 63.851 62.300 0.011 0.000 1.038 20 V CB -0.453 31.376 31.823 0.010 0.000 0.651 20 V HN 0.563 nan 8.190 nan 0.000 0.450 21 R N 0.313 120.820 120.500 0.012 0.000 2.148 21 R HA -0.172 4.168 4.340 0.000 0.000 0.230 21 R C 2.145 178.455 176.300 0.016 0.000 1.120 21 R CA 2.117 58.225 56.100 0.014 0.000 0.902 21 R CB -1.496 28.811 30.300 0.012 0.000 0.839 21 R HN 0.612 nan 8.270 nan 0.000 0.431 22 E N 1.504 121.711 120.200 0.013 0.000 2.095 22 E HA -0.235 4.115 4.350 0.000 0.000 0.212 22 E C 1.873 178.483 176.600 0.016 0.000 1.044 22 E CA 1.443 57.851 56.400 0.012 0.000 0.857 22 E CB -0.497 29.208 29.700 0.008 0.000 0.764 22 E HN 0.410 nan 8.360 nan 0.000 0.462 23 K N 0.850 121.259 120.400 0.016 0.000 2.015 23 K HA -0.203 4.117 4.320 0.000 0.000 0.220 23 K C 2.175 178.791 176.600 0.026 0.000 1.055 23 K CA 1.804 58.102 56.287 0.019 0.000 0.951 23 K CB -0.321 32.189 32.500 0.017 0.000 0.725 23 K HN 0.119 nan 8.250 nan 0.000 0.449 24 K N 0.478 120.894 120.400 0.027 0.000 2.089 24 K HA -0.183 4.137 4.320 0.000 0.000 0.210 24 K C 2.180 178.809 176.600 0.049 0.000 1.048 24 K CA 1.175 57.483 56.287 0.034 0.000 0.926 24 K CB -0.202 32.315 32.500 0.028 0.000 0.714 24 K HN 0.127 nan 8.250 nan 0.000 0.448 25 R N 1.245 121.772 120.500 0.045 0.000 2.097 25 R HA -0.192 4.148 4.340 0.000 0.000 0.236 25 R C 2.246 178.586 176.300 0.068 0.000 1.135 25 R CA 1.596 57.731 56.100 0.059 0.000 0.934 25 R CB -0.920 29.400 30.300 0.033 0.000 0.846 25 R HN 0.523 nan 8.270 nan 0.000 0.431 26 E N 0.627 120.852 120.200 0.040 0.000 2.082 26 E HA -0.268 4.082 4.350 0.000 0.000 0.215 26 E C 1.976 178.615 176.600 0.065 0.000 1.048 26 E CA 2.164 58.585 56.400 0.036 0.000 0.869 26 E CB -0.199 29.516 29.700 0.025 0.000 0.773 26 E HN 0.134 nan 8.360 nan 0.000 0.466 27 L N 0.589 121.850 121.223 0.063 0.000 2.013 27 L HA -0.238 4.102 4.340 0.000 0.000 0.212 27 L C 2.854 179.792 176.870 0.114 0.000 1.073 27 L CA 2.379 57.261 54.840 0.069 0.000 0.753 27 L CB -0.773 41.316 42.059 0.048 0.000 0.890 27 L HN 0.402 nan 8.230 nan 0.000 0.432 28 M N -0.477 119.209 119.600 0.143 0.000 2.151 28 M HA -0.358 4.122 4.480 0.000 0.000 0.256 28 M C 2.284 178.882 176.300 0.496 0.000 1.072 28 M CA 2.106 57.556 55.300 0.250 0.000 1.090 28 M CB -0.249 32.535 32.600 0.306 0.000 1.294 28 M HN 0.302 nan 8.290 nan 0.000 0.415 29 E N 0.345 120.772 120.200 0.379 0.000 2.068 29 E HA -0.282 4.068 4.350 0.000 0.000 0.207 29 E C 1.962 178.767 176.600 0.342 0.000 1.032 29 E CA 2.301 58.852 56.400 0.253 0.000 0.839 29 E CB -0.775 28.921 29.700 -0.006 0.000 0.758 29 E HN 0.654 nan 8.360 nan 0.000 0.457 30 L N 0.577 121.906 121.223 0.178 0.000 2.010 30 L HA -0.295 4.045 4.340 0.000 0.000 0.219 30 L C 2.657 179.612 176.870 0.142 0.000 1.077 30 L CA 1.783 56.696 54.840 0.121 0.000 0.773 30 L CB -1.092 41.008 42.059 0.069 0.000 0.892 30 L HN 0.113 nan 8.230 nan 0.000 0.436 31 R N 0.066 120.645 120.500 0.131 0.000 2.112 31 R HA -0.210 4.130 4.340 0.000 0.000 0.242 31 R C 2.292 178.595 176.300 0.006 0.000 1.137 31 R CA 2.145 58.247 56.100 0.004 0.000 0.944 31 R CB -0.904 29.319 30.300 -0.128 0.000 0.857 31 R HN 0.263 nan 8.270 nan 0.000 0.435 32 F N 1.491 121.437 119.950 -0.006 0.000 2.192 32 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 32 F C 2.597 178.393 175.800 -0.008 0.000 1.079 32 F CA 1.180 59.176 58.000 -0.006 0.000 1.303 32 F CB -0.708 38.289 39.000 -0.005 0.000 1.024 32 F HN -0.041 nan 8.300 nan 0.000 0.494 33 Q N 0.830 120.752 119.800 0.203 0.000 2.152 33 Q HA -0.056 4.284 4.340 0.000 0.000 0.206 33 Q C 1.512 177.544 176.000 0.053 0.000 0.985 33 Q CA 1.073 56.935 55.803 0.098 0.000 0.863 33 Q CB -1.035 27.743 28.738 0.066 0.000 0.904 33 Q HN 0.332 nan 8.270 nan 0.000 0.422 34 A N 0.515 123.356 122.820 0.035 0.000 3.698 34 A HA 0.011 4.331 4.320 0.000 0.000 0.287 34 A C 0.438 178.026 177.584 0.008 0.000 2.235 34 A CA 1.109 53.150 52.037 0.007 0.000 1.372 34 A CB -1.145 17.846 19.000 -0.014 0.000 0.722 34 A HN 0.471 nan 8.150 nan 0.000 0.528 35 S N -1.083 114.624 115.700 0.011 0.000 3.395 35 S HA -0.047 4.423 4.470 0.000 0.000 0.110 35 S C 0.733 175.339 174.600 0.010 0.000 0.765 35 S CA 0.249 58.455 58.200 0.010 0.000 1.525 35 S CB -1.181 62.029 63.200 0.016 0.000 0.923 35 S HN 0.647 nan 8.310 nan 0.000 0.657 36 I N 2.266 122.843 120.570 0.013 0.000 6.128 36 I HA 0.503 4.673 4.170 0.000 0.000 0.232 36 I C 2.313 178.430 176.117 -0.000 0.000 0.852 36 I CA 0.988 62.293 61.300 0.009 0.000 1.894 36 I CB -0.549 37.459 38.000 0.014 0.000 1.406 36 I HN 0.299 nan 8.210 nan 0.000 0.471 37 G N -0.292 108.507 108.800 -0.002 0.000 2.721 37 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 37 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 37 G C 0.911 175.799 174.900 -0.021 0.000 1.265 37 G CA 2.011 47.104 45.100 -0.011 0.000 0.796 37 G HN 0.776 nan 8.290 nan 0.000 0.620 38 Q N -1.664 118.118 119.800 -0.029 0.000 2.363 38 Q HA -0.308 4.032 4.340 0.000 0.000 0.217 38 Q C 2.070 178.029 176.000 -0.069 0.000 2.793 38 Q CA 1.575 57.354 55.803 -0.041 0.000 0.495 38 Q CB -1.527 27.196 28.738 -0.025 0.000 0.969 38 Q HN 0.354 nan 8.270 nan 0.000 0.452 39 L N 0.205 121.396 121.223 -0.053 0.000 2.071 39 L HA -0.355 3.985 4.340 0.000 0.000 0.244 39 L C 2.364 179.165 176.870 -0.116 0.000 1.107 39 L CA 2.323 57.128 54.840 -0.058 0.000 0.838 39 L CB -1.388 40.654 42.059 -0.029 0.000 0.936 39 L HN 0.580 nan 8.230 nan 0.000 0.445 40 S N -1.233 114.406 115.700 -0.102 0.000 2.400 40 S HA -0.225 4.245 4.470 0.000 0.000 0.232 40 S C 1.933 176.319 174.600 -0.356 0.000 1.025 40 S CA 1.659 59.765 58.200 -0.157 0.000 0.993 40 S CB -0.240 62.935 63.200 -0.041 0.000 0.808 40 S HN 0.425 nan 8.310 nan 0.000 0.478 41 Q N 0.975 120.647 119.800 -0.214 0.000 2.047 41 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 41 Q C 2.033 177.855 176.000 -0.295 0.000 1.005 41 Q CA 1.709 57.400 55.803 -0.186 0.000 0.866 41 Q CB -0.499 28.185 28.738 -0.091 0.000 0.938 41 Q HN 0.594 nan 8.270 nan 0.000 0.414 42 N N -0.371 118.146 118.700 -0.305 0.000 1.766 42 N HA -0.307 4.433 4.740 0.000 0.000 0.130 42 N C 1.447 176.882 175.510 -0.124 0.000 0.518 42 N CA 2.411 55.318 53.050 -0.238 0.000 0.812 42 N CB -0.809 37.514 38.487 -0.274 0.000 0.765 42 N HN 0.472 nan 8.380 nan 0.000 1.327 43 H N 0.465 119.540 119.070 0.008 0.000 2.265 43 H HA -0.072 4.484 4.556 0.000 0.000 0.295 43 H C 2.096 177.429 175.328 0.009 0.000 1.084 43 H CA 1.633 57.685 56.048 0.008 0.000 1.261 43 H CB -0.762 29.004 29.762 0.007 0.000 1.360 43 H HN 0.194 nan 8.280 nan 0.000 0.487 44 K N 1.206 121.648 120.400 0.071 0.000 2.107 44 K HA -0.161 4.159 4.320 0.000 0.000 0.211 44 K C 2.347 178.971 176.600 0.040 0.000 1.049 44 K CA 1.491 57.807 56.287 0.048 0.000 0.927 44 K CB -0.776 31.736 32.500 0.019 0.000 0.714 44 K HN 0.501 nan 8.250 nan 0.000 0.452 45 I N -1.230 119.353 120.570 0.022 0.000 2.060 45 I HA -0.297 3.873 4.170 0.000 0.000 0.233 45 I C 2.319 178.457 176.117 0.034 0.000 1.054 45 I CA 1.545 62.858 61.300 0.021 0.000 1.318 45 I CB -0.528 37.475 38.000 0.005 0.000 1.054 45 I HN 0.058 nan 8.210 nan 0.000 0.395 46 R N 0.716 121.244 120.500 0.046 0.000 2.115 46 R HA -0.239 4.101 4.340 0.000 0.000 0.239 46 R C 1.999 178.324 176.300 0.042 0.000 1.133 46 R CA 2.854 58.982 56.100 0.046 0.000 0.935 46 R CB -0.494 29.843 30.300 0.062 0.000 0.853 46 R HN 0.603 nan 8.270 nan 0.000 0.433 47 D N 0.268 120.701 120.400 0.056 0.000 2.075 47 D HA -0.160 4.480 4.640 0.000 0.000 0.196 47 D C 1.888 178.210 176.300 0.036 0.000 0.985 47 D CA 0.849 54.875 54.000 0.044 0.000 0.834 47 D CB -0.550 40.281 40.800 0.052 0.000 0.987 47 D HN 0.100 nan 8.370 nan 0.000 0.452 48 L N 0.923 122.170 121.223 0.040 0.000 2.064 48 L HA -0.250 4.090 4.340 0.000 0.000 0.216 48 L C 2.139 179.025 176.870 0.027 0.000 1.077 48 L CA 1.768 56.627 54.840 0.033 0.000 0.766 48 L CB -0.505 41.575 42.059 0.035 0.000 0.890 48 L HN -0.022 nan 8.230 nan 0.000 0.435 49 K N -0.881 119.535 120.400 0.026 0.000 1.978 49 K HA -0.216 4.104 4.320 0.000 0.000 0.214 49 K C 2.160 178.771 176.600 0.018 0.000 1.049 49 K CA 1.808 58.107 56.287 0.020 0.000 0.939 49 K CB -0.154 32.357 32.500 0.018 0.000 0.721 49 K HN 0.220 nan 8.250 nan 0.000 0.441 50 R N 0.481 120.992 120.500 0.018 0.000 2.159 50 R HA -0.280 4.060 4.340 0.000 0.000 0.249 50 R C 2.565 178.873 176.300 0.013 0.000 1.136 50 R CA 2.424 58.533 56.100 0.015 0.000 0.951 50 R CB -0.723 29.586 30.300 0.015 0.000 0.876 50 R HN 0.440 nan 8.270 nan 0.000 0.440 51 Q N 0.242 120.051 119.800 0.015 0.000 2.014 51 Q HA -0.174 4.166 4.340 0.000 0.000 0.207 51 Q C 2.310 178.318 176.000 0.013 0.000 0.993 51 Q CA 1.672 57.483 55.803 0.014 0.000 0.850 51 Q CB -0.219 28.528 28.738 0.016 0.000 0.916 51 Q HN 0.315 nan 8.270 nan 0.000 0.417 52 I N 1.025 121.604 120.570 0.015 0.000 2.151 52 I HA -0.314 3.856 4.170 0.000 0.000 0.243 52 I C 2.438 178.562 176.117 0.011 0.000 1.080 52 I CA 1.609 62.918 61.300 0.014 0.000 1.339 52 I CB -1.922 36.087 38.000 0.016 0.000 1.039 52 I HN 0.191 nan 8.210 nan 0.000 0.409 53 A N 1.832 124.658 122.820 0.011 0.000 1.881 53 A HA -0.296 4.024 4.320 0.000 0.000 0.219 53 A C 2.486 180.075 177.584 0.008 0.000 1.215 53 A CA 2.659 54.701 52.037 0.009 0.000 0.648 53 A CB -0.870 18.135 19.000 0.008 0.000 0.832 53 A HN 0.459 nan 8.150 nan 0.000 0.455 54 R N -0.982 119.522 120.500 0.008 0.000 2.154 54 R HA -0.225 4.115 4.340 0.000 0.000 0.236 54 R C 1.913 178.217 176.300 0.006 0.000 1.121 54 R CA 1.674 57.777 56.100 0.007 0.000 0.915 54 R CB -1.187 29.117 30.300 0.007 0.000 0.856 54 R HN 0.389 nan 8.270 nan 0.000 0.431 55 L N 0.877 122.104 121.223 0.007 0.000 2.095 55 L HA -0.289 4.051 4.340 0.000 0.000 0.229 55 L C 2.412 179.286 176.870 0.006 0.000 1.097 55 L CA 1.831 56.675 54.840 0.007 0.000 0.813 55 L CB -1.104 40.960 42.059 0.009 0.000 0.907 55 L HN 0.211 nan 8.230 nan 0.000 0.445 56 L N -1.188 120.039 121.223 0.007 0.000 1.943 56 L HA -0.203 4.137 4.340 0.000 0.000 0.215 56 L C 2.489 179.362 176.870 0.005 0.000 1.074 56 L CA 2.368 57.211 54.840 0.006 0.000 0.759 56 L CB -2.183 39.879 42.059 0.006 0.000 0.888 56 L HN 0.309 nan 8.230 nan 0.000 0.433 57 T N 0.597 115.153 114.554 0.005 0.000 2.718 57 T HA -0.241 4.109 4.350 0.000 0.000 0.266 57 T C 1.936 176.638 174.700 0.004 0.000 1.033 57 T CA 2.091 64.193 62.100 0.004 0.000 1.151 57 T CB -0.710 68.161 68.868 0.004 0.000 0.853 57 T HN 0.372 nan 8.240 nan 0.000 0.466 58 V N 0.983 120.899 119.914 0.004 0.000 2.221 58 V HA -0.082 4.038 4.120 0.000 0.000 0.242 58 V C 2.265 178.362 176.094 0.003 0.000 1.041 58 V CA 1.563 63.865 62.300 0.004 0.000 0.995 58 V CB -1.124 30.702 31.823 0.004 0.000 0.635 58 V HN 0.323 nan 8.190 nan 0.000 0.448 59 L N 2.356 123.582 121.223 0.004 0.000 2.051 59 L HA -0.234 4.106 4.340 0.000 0.000 0.214 59 L C 2.402 179.274 176.870 0.003 0.000 1.076 59 L CA 2.792 57.634 54.840 0.004 0.000 0.758 59 L CB -2.067 39.994 42.059 0.004 0.000 0.890 59 L HN 0.838 nan 8.230 nan 0.000 0.433 60 N N -0.129 118.572 118.700 0.003 0.000 2.005 60 N HA -0.301 4.439 4.740 0.000 0.000 0.199 60 N C 1.924 177.435 175.510 0.002 0.000 1.054 60 N CA 2.304 55.356 53.050 0.003 0.000 0.864 60 N CB -0.603 37.885 38.487 0.003 0.000 1.063 60 N HN 0.533 nan 8.380 nan 0.000 0.428 61 E N 0.224 120.426 120.200 0.002 0.000 2.055 61 E HA -0.377 3.973 4.350 0.000 0.000 0.209 61 E C 1.966 178.567 176.600 0.002 0.000 1.036 61 E CA 1.845 58.247 56.400 0.002 0.000 0.849 61 E CB -0.307 29.394 29.700 0.002 0.000 0.767 61 E HN 0.472 nan 8.360 nan 0.000 0.461 62 K N -0.077 120.324 120.400 0.002 0.000 1.985 62 K HA -0.125 4.195 4.320 0.000 0.000 0.210 62 K C 2.441 179.042 176.600 0.002 0.000 1.047 62 K CA 1.750 58.038 56.287 0.002 0.000 0.932 62 K CB -0.041 32.460 32.500 0.002 0.000 0.716 62 K HN 0.051 nan 8.250 nan 0.000 0.439 63 R N 0.066 120.568 120.500 0.002 0.000 2.235 63 R HA 0.008 4.348 4.340 0.000 0.000 0.213 63 R C 2.245 178.546 176.300 0.002 0.000 1.059 63 R CA 0.245 56.346 56.100 0.002 0.000 0.997 63 R CB -0.010 30.291 30.300 0.002 0.000 0.884 63 R HN 0.090 nan 8.270 nan 0.000 0.462 64 R N 1.151 121.652 120.500 0.002 0.000 2.113 64 R HA -0.171 4.169 4.340 0.000 0.000 0.231 64 R C 2.081 178.382 176.300 0.001 0.000 1.129 64 R CA 1.738 57.840 56.100 0.002 0.000 0.915 64 R CB -0.592 29.709 30.300 0.002 0.000 0.837 64 R HN 0.122 nan 8.270 nan 0.000 0.430 65 Q N 0.628 120.429 119.800 0.001 0.000 2.152 65 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 65 Q C 1.587 177.588 176.000 0.001 0.000 0.985 65 Q CA 2.006 57.810 55.803 0.001 0.000 0.863 65 Q CB -0.694 28.044 28.738 0.001 0.000 0.904 65 Q HN 0.478 nan 8.270 nan 0.000 0.422 66 N N -0.044 118.656 118.700 0.001 0.000 2.020 66 N HA -0.200 4.540 4.740 0.000 0.000 0.199 66 N C 0.348 175.858 175.510 0.001 0.000 1.059 66 N CA 1.951 55.001 53.050 0.001 0.000 0.877 66 N CB -0.597 37.891 38.487 0.002 0.000 1.078 66 N HN 0.210 nan 8.380 nan 0.000 0.452 67 A N 0.000 122.821 122.820 0.001 0.000 2.254 67 A HA 0.000 4.320 4.320 0.000 0.000 0.244 67 A CA 0.000 52.038 52.037 0.001 0.000 0.836 67 A CB 0.000 19.001 19.000 0.001 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486