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 3gzl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSLKSTFDDI KKIISKQLSV EEDKIQMNSN FTKDLGADSL DLVELIMALE DATA SEQUENCE EKFNVTISDQ DALKINTVQD AIDYIEKNNK Q 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.631 174.600 0.051 0.000 1.055 1 S CA 0.000 58.237 58.200 0.062 0.000 1.107 1 S CB 0.000 63.262 63.200 0.103 0.000 0.593 2 S N 2.724 118.454 115.700 0.051 0.000 2.562 2 S HA 0.269 4.775 4.470 0.060 0.000 0.281 2 S C 1.700 176.339 174.600 0.064 0.000 1.333 2 S CA -0.445 57.782 58.200 0.045 0.000 1.052 2 S CB 0.423 63.647 63.200 0.040 0.000 0.884 2 S HN 0.580 nan 8.310 nan 0.000 0.506 3 L N 2.577 123.832 121.223 0.053 0.000 2.127 3 L HA -0.170 4.206 4.340 0.060 0.000 0.211 3 L C 2.558 179.507 176.870 0.132 0.000 1.089 3 L CA 1.288 56.170 54.840 0.070 0.000 0.757 3 L CB -0.423 41.651 42.059 0.025 0.000 0.899 3 L HN 0.688 nan 8.230 nan 0.000 0.434 4 K N -0.267 120.204 120.400 0.119 0.000 2.009 4 K HA -0.227 4.129 4.320 0.060 0.000 0.210 4 K C 2.456 179.156 176.600 0.167 0.000 1.049 4 K CA 1.849 58.230 56.287 0.156 0.000 0.929 4 K CB -0.137 32.425 32.500 0.104 0.000 0.714 4 K HN 0.103 nan 8.250 nan 0.000 0.440 5 S N -0.450 115.326 115.700 0.127 0.000 2.383 5 S HA -0.112 4.394 4.470 0.060 0.000 0.227 5 S C 1.751 176.450 174.600 0.166 0.000 1.026 5 S CA 1.893 60.162 58.200 0.115 0.000 0.981 5 S CB -0.347 62.908 63.200 0.093 0.000 0.818 5 S HN 0.442 nan 8.310 nan 0.000 0.472 6 T N 0.966 115.647 114.554 0.211 0.000 2.746 6 T HA -0.052 4.334 4.350 0.060 0.000 0.267 6 T C 1.367 176.245 174.700 0.296 0.000 1.039 6 T CA 1.479 63.755 62.100 0.292 0.000 1.142 6 T CB -0.508 68.470 68.868 0.183 0.000 0.866 6 T HN 0.588 nan 8.240 nan 0.000 0.444 7 F N 1.736 121.745 119.950 0.098 0.000 2.259 7 F HA -0.065 4.496 4.527 0.056 0.000 0.298 7 F C 2.110 177.965 175.800 0.091 0.000 1.088 7 F CA 1.055 59.103 58.000 0.079 0.000 1.358 7 F CB -0.043 38.984 39.000 0.045 0.000 1.040 7 F HN 0.061 nan 8.300 nan 0.000 0.505 8 D N 0.509 120.875 120.400 -0.056 0.000 2.097 8 D HA -0.212 4.463 4.640 0.060 0.000 0.195 8 D C 1.726 177.959 176.300 -0.111 0.000 0.989 8 D CA 1.917 55.825 54.000 -0.153 0.000 0.827 8 D CB -0.267 40.520 40.800 -0.022 0.000 0.966 8 D HN 0.288 nan 8.370 nan 0.000 0.456 9 D N -0.427 119.984 120.400 0.017 0.000 2.162 9 D HA -0.043 4.633 4.640 0.060 0.000 0.203 9 D C 2.340 178.690 176.300 0.083 0.000 0.967 9 D CA 0.328 54.351 54.000 0.039 0.000 0.840 9 D CB -0.121 40.705 40.800 0.045 0.000 0.972 9 D HN 0.344 nan 8.370 nan 0.000 0.482 10 I N 1.087 121.765 120.570 0.179 0.000 2.208 10 I HA -0.267 3.938 4.170 0.060 0.000 0.245 10 I C 2.495 178.648 176.117 0.059 0.000 1.097 10 I CA 1.108 62.523 61.300 0.192 0.000 1.363 10 I CB -0.069 38.071 38.000 0.232 0.000 1.051 10 I HN -0.082 nan 8.210 nan 0.000 0.413 11 K N 1.253 121.584 120.400 -0.115 0.000 2.032 11 K HA -0.284 4.072 4.320 0.060 0.000 0.209 11 K C 2.157 178.710 176.600 -0.078 0.000 1.048 11 K CA 2.058 58.239 56.287 -0.176 0.000 0.927 11 K CB -0.058 32.161 32.500 -0.468 0.000 0.712 11 K HN 0.115 nan 8.250 nan 0.000 0.441 12 K N 0.868 121.223 120.400 -0.074 0.000 2.147 12 K HA -0.117 4.239 4.320 0.060 0.000 0.205 12 K C 1.690 178.284 176.600 -0.011 0.000 1.049 12 K CA 1.567 57.829 56.287 -0.041 0.000 0.936 12 K CB -0.171 32.302 32.500 -0.045 0.000 0.722 12 K HN 0.197 nan 8.250 nan 0.000 0.446 13 I N 0.409 120.986 120.570 0.013 0.000 2.193 13 I HA -0.157 4.049 4.170 0.060 0.000 0.240 13 I C 2.252 178.389 176.117 0.033 0.000 1.084 13 I CA 1.019 62.335 61.300 0.026 0.000 1.365 13 I CB -0.176 37.860 38.000 0.059 0.000 1.064 13 I HN 0.099 nan 8.210 nan 0.000 0.410 14 I N 0.010 120.619 120.570 0.064 0.000 2.264 14 I HA -0.341 3.864 4.170 0.060 0.000 0.248 14 I C 2.687 178.841 176.117 0.063 0.000 1.111 14 I CA 1.481 62.836 61.300 0.092 0.000 1.382 14 I CB -0.332 37.781 38.000 0.189 0.000 1.060 14 I HN 0.201 nan 8.210 nan 0.000 0.418 15 S N 0.112 115.834 115.700 0.038 0.000 2.447 15 S HA -0.178 4.328 4.470 0.060 0.000 0.233 15 S C 2.037 176.645 174.600 0.013 0.000 1.006 15 S CA 1.281 59.495 58.200 0.022 0.000 0.957 15 S CB -0.080 63.122 63.200 0.004 0.000 0.773 15 S HN 0.347 nan 8.310 nan 0.000 0.507 16 K N -0.167 120.238 120.400 0.008 0.000 2.137 16 K HA 0.086 4.442 4.320 0.060 0.000 0.202 16 K C 2.031 178.631 176.600 0.000 0.000 1.052 16 K CA 0.718 57.005 56.287 0.001 0.000 0.961 16 K CB -0.009 32.487 32.500 -0.006 0.000 0.741 16 K HN 0.282 nan 8.250 nan 0.000 0.452 17 Q N 0.031 119.832 119.800 0.001 0.000 2.331 17 Q HA 0.027 4.403 4.340 0.060 0.000 0.203 17 Q C 1.641 177.640 176.000 -0.003 0.000 0.944 17 Q CA 0.739 56.537 55.803 -0.008 0.000 0.892 17 Q CB 0.550 29.274 28.738 -0.024 0.000 0.983 17 Q HN 0.356 nan 8.270 nan 0.000 0.482 18 L N -0.782 120.449 121.223 0.014 0.000 2.817 18 L HA 0.205 4.581 4.340 0.060 0.000 0.248 18 L C 0.258 177.142 176.870 0.023 0.000 1.133 18 L CA -0.167 54.688 54.840 0.024 0.000 0.935 18 L CB 0.402 42.493 42.059 0.053 0.000 1.266 18 L HN -0.140 nan 8.230 nan 0.000 0.535 19 S N 0.879 116.590 115.700 0.018 0.000 3.614 19 S HA -0.121 4.385 4.470 0.060 0.000 0.360 19 S C 0.173 174.784 174.600 0.018 0.000 1.023 19 S CA 0.665 58.873 58.200 0.014 0.000 1.114 19 S CB -1.926 61.279 63.200 0.009 0.000 0.907 19 S HN 0.365 nan 8.310 nan 0.000 0.470 20 V N -2.031 117.898 119.914 0.025 0.000 3.096 20 V HA 0.712 4.868 4.120 0.060 0.000 0.319 20 V C 0.598 176.704 176.094 0.020 0.000 1.082 20 V CA -1.167 61.148 62.300 0.026 0.000 1.022 20 V CB 1.338 33.183 31.823 0.037 0.000 1.103 20 V HN 0.247 nan 8.190 nan 0.000 0.455 21 E N 0.936 121.147 120.200 0.017 0.000 2.344 21 E HA 0.053 4.439 4.350 0.060 0.000 0.270 21 E C 0.917 177.524 176.600 0.012 0.000 1.021 21 E CA 0.401 56.808 56.400 0.012 0.000 0.887 21 E CB 1.304 31.010 29.700 0.011 0.000 0.997 21 E HN 0.952 nan 8.360 nan 0.000 0.429 22 E N 3.072 123.274 120.200 0.002 0.000 2.114 22 E HA -0.263 4.122 4.350 0.060 0.000 0.199 22 E C 0.782 177.381 176.600 -0.002 0.000 1.008 22 E CA 1.472 57.867 56.400 -0.009 0.000 0.810 22 E CB 0.205 29.890 29.700 -0.025 0.000 0.739 22 E HN 0.406 nan 8.360 nan 0.000 0.456 23 D N -0.248 120.156 120.400 0.007 0.000 2.347 23 D HA -0.028 4.648 4.640 0.060 0.000 0.215 23 D C 1.117 177.435 176.300 0.030 0.000 0.976 23 D CA 0.543 54.555 54.000 0.020 0.000 0.884 23 D CB 0.168 40.978 40.800 0.017 0.000 0.915 23 D HN 0.091 nan 8.370 nan 0.000 0.526 24 K N -0.238 120.178 120.400 0.026 0.000 2.444 24 K HA 0.127 4.483 4.320 0.060 0.000 0.193 24 K C 0.324 176.946 176.600 0.036 0.000 1.024 24 K CA 0.072 56.376 56.287 0.028 0.000 1.077 24 K CB 0.841 33.355 32.500 0.023 0.000 0.833 24 K HN 0.212 nan 8.250 nan 0.000 0.517 25 I N 1.879 122.477 120.570 0.047 0.000 2.325 25 I HA 0.084 4.290 4.170 0.060 0.000 0.291 25 I C -0.061 176.127 176.117 0.117 0.000 1.019 25 I CA -0.177 61.163 61.300 0.068 0.000 1.302 25 I CB 1.002 39.040 38.000 0.064 0.000 1.401 25 I HN -0.035 nan 8.210 nan 0.000 0.485 26 Q N 4.370 124.228 119.800 0.097 0.000 2.484 26 Q HA 0.429 4.805 4.340 0.060 0.000 0.285 26 Q C 0.411 176.442 176.000 0.052 0.000 1.097 26 Q CA -1.026 54.840 55.803 0.105 0.000 0.802 26 Q CB 2.434 31.197 28.738 0.042 0.000 1.444 26 Q HN 0.511 nan 8.270 nan 0.000 0.429 27 M N 1.280 120.871 119.600 -0.015 0.000 2.108 27 M HA -0.186 4.329 4.480 0.060 0.000 0.257 27 M C 1.203 177.448 176.300 -0.091 0.000 1.071 27 M CA 1.887 57.130 55.300 -0.096 0.000 1.093 27 M CB -1.107 31.386 32.600 -0.179 0.000 1.345 27 M HN 0.672 nan 8.290 nan 0.000 0.403 28 N N -0.460 118.193 118.700 -0.078 0.000 2.322 28 N HA 0.005 4.781 4.740 0.060 0.000 0.194 28 N C -0.377 175.070 175.510 -0.105 0.000 1.126 28 N CA -0.015 52.983 53.050 -0.086 0.000 0.845 28 N CB -0.491 37.958 38.487 -0.063 0.000 0.976 28 N HN -0.013 nan 8.380 nan 0.000 0.475 29 S N 1.535 117.165 115.700 -0.116 0.000 2.516 29 S HA -0.003 4.503 4.470 0.060 0.000 0.282 29 S C 0.088 174.531 174.600 -0.261 0.000 1.286 29 S CA -0.520 57.596 58.200 -0.139 0.000 1.066 29 S CB 0.236 63.377 63.200 -0.099 0.000 0.884 29 S HN 0.370 nan 8.310 nan 0.000 0.491 30 N N 1.924 120.516 118.700 -0.181 0.000 2.472 30 N HA 0.139 4.915 4.740 0.060 0.000 0.277 30 N C 0.415 175.852 175.510 -0.121 0.000 1.081 30 N CA -0.250 52.691 53.050 -0.182 0.000 0.973 30 N CB 0.341 38.786 38.487 -0.070 0.000 1.105 30 N HN 0.354 nan 8.380 nan 0.000 0.470 31 F N 1.192 121.149 119.950 0.011 0.000 2.102 31 F HA -0.160 4.402 4.527 0.059 0.000 0.298 31 F C 2.628 178.432 175.800 0.006 0.000 1.105 31 F CA 1.675 59.681 58.000 0.010 0.000 1.239 31 F CB -0.836 38.167 39.000 0.006 0.000 0.991 31 F HN 0.588 nan 8.300 nan 0.000 0.474 32 T N -2.997 111.671 114.554 0.189 0.000 3.009 32 T HA 0.028 4.414 4.350 0.060 0.000 0.258 32 T C 1.788 176.527 174.700 0.064 0.000 1.063 32 T CA 0.672 62.836 62.100 0.107 0.000 1.139 32 T CB -0.110 68.807 68.868 0.082 0.000 0.890 32 T HN 0.148 nan 8.240 nan 0.000 0.471 33 K N 0.658 121.086 120.400 0.047 0.000 2.202 33 K HA 0.123 4.479 4.320 0.060 0.000 0.201 33 K C 1.596 178.207 176.600 0.018 0.000 1.051 33 K CA 1.014 57.315 56.287 0.024 0.000 0.977 33 K CB 0.279 32.785 32.500 0.011 0.000 0.792 33 K HN 0.226 nan 8.250 nan 0.000 0.469 34 D N 0.163 120.571 120.400 0.013 0.000 2.324 34 D HA 0.057 4.733 4.640 0.060 0.000 0.212 34 D C 1.530 177.845 176.300 0.025 0.000 0.984 34 D CA 0.723 54.728 54.000 0.008 0.000 0.885 34 D CB 0.527 41.318 40.800 -0.015 0.000 0.996 34 D HN 0.070 nan 8.370 nan 0.000 0.505 35 L N -0.453 120.800 121.223 0.050 0.000 2.638 35 L HA 0.282 4.658 4.340 0.060 0.000 0.232 35 L C 1.189 178.103 176.870 0.073 0.000 1.099 35 L CA 0.269 55.153 54.840 0.074 0.000 0.883 35 L CB 0.461 42.597 42.059 0.128 0.000 1.136 35 L HN 0.050 nan 8.230 nan 0.000 0.492 36 G N 1.166 110.005 108.800 0.066 0.000 2.160 36 G HA2 -0.283 3.713 3.960 0.060 0.000 0.251 36 G HA3 -0.283 3.713 3.960 0.060 0.000 0.251 36 G C 0.408 175.338 174.900 0.050 0.000 1.008 36 G CA 0.141 45.271 45.100 0.050 0.000 0.724 36 G HN 0.477 nan 8.290 nan 0.000 0.514 37 A N 0.203 123.066 122.820 0.071 0.000 2.488 37 A HA 0.536 4.892 4.320 0.060 0.000 0.249 37 A C 0.715 178.316 177.584 0.029 0.000 1.083 37 A CA 0.753 52.818 52.037 0.048 0.000 0.768 37 A CB 0.191 19.224 19.000 0.055 0.000 1.017 37 A HN 0.941 nan 8.150 nan 0.000 0.496 38 D N 1.673 122.080 120.400 0.011 0.000 2.529 38 D HA 0.571 5.247 4.640 0.060 0.000 0.273 38 D C 1.423 177.719 176.300 -0.007 0.000 1.197 38 D CA 0.034 54.037 54.000 0.005 0.000 1.070 38 D CB 0.195 40.997 40.800 0.003 0.000 1.134 38 D HN 0.414 nan 8.370 nan 0.000 0.590 39 S N -0.586 115.110 115.700 -0.007 0.000 2.380 39 S HA -0.161 4.345 4.470 0.060 0.000 0.229 39 S C 1.864 176.449 174.600 -0.024 0.000 1.043 39 S CA 1.426 59.618 58.200 -0.014 0.000 1.038 39 S CB -0.719 62.475 63.200 -0.010 0.000 0.872 39 S HN 0.442 nan 8.310 nan 0.000 0.456 40 L N 1.068 122.279 121.223 -0.021 0.000 2.209 40 L HA 0.002 4.378 4.340 0.060 0.000 0.207 40 L C 1.780 178.630 176.870 -0.033 0.000 1.094 40 L CA 1.112 55.937 54.840 -0.024 0.000 0.790 40 L CB -1.478 40.571 42.059 -0.017 0.000 0.932 40 L HN 0.322 nan 8.230 nan 0.000 0.447 41 D N 0.257 120.638 120.400 -0.033 0.000 2.117 41 D HA -0.151 4.525 4.640 0.060 0.000 0.197 41 D C 2.482 178.733 176.300 -0.082 0.000 0.987 41 D CA 0.900 54.873 54.000 -0.045 0.000 0.829 41 D CB 0.020 40.803 40.800 -0.029 0.000 0.961 41 D HN 0.236 nan 8.370 nan 0.000 0.460 42 L N 0.439 121.609 121.223 -0.088 0.000 2.017 42 L HA -0.158 4.218 4.340 0.060 0.000 0.208 42 L C 2.585 179.382 176.870 -0.122 0.000 1.073 42 L CA 0.697 55.457 54.840 -0.134 0.000 0.745 42 L CB -0.467 41.534 42.059 -0.097 0.000 0.894 42 L HN -0.053 nan 8.230 nan 0.000 0.432 43 V N -0.147 119.719 119.914 -0.079 0.000 2.287 43 V HA -0.336 3.820 4.120 0.060 0.000 0.248 43 V C 2.416 178.471 176.094 -0.064 0.000 1.053 43 V CA 2.154 64.416 62.300 -0.064 0.000 1.027 43 V CB -0.538 31.259 31.823 -0.043 0.000 0.646 43 V HN 0.472 nan 8.190 nan 0.000 0.447 44 E N -0.415 119.749 120.200 -0.060 0.000 2.110 44 E HA -0.231 4.155 4.350 0.060 0.000 0.193 44 E C 2.092 178.654 176.600 -0.064 0.000 0.988 44 E CA 1.197 57.566 56.400 -0.051 0.000 0.804 44 E CB -0.084 29.591 29.700 -0.042 0.000 0.745 44 E HN 0.480 nan 8.360 nan 0.000 0.458 45 L N 0.567 121.728 121.223 -0.103 0.000 2.005 45 L HA -0.152 4.224 4.340 0.060 0.000 0.207 45 L C 1.994 178.793 176.870 -0.119 0.000 1.072 45 L CA 1.320 56.078 54.840 -0.137 0.000 0.744 45 L CB -0.303 41.594 42.059 -0.269 0.000 0.895 45 L HN 0.172 nan 8.230 nan 0.000 0.433 46 I N -0.406 120.082 120.570 -0.137 0.000 2.264 46 I HA -0.305 3.901 4.170 0.060 0.000 0.248 46 I C 2.518 178.609 176.117 -0.043 0.000 1.111 46 I CA 1.659 62.896 61.300 -0.104 0.000 1.382 46 I CB -1.079 36.851 38.000 -0.116 0.000 1.060 46 I HN 0.414 nan 8.210 nan 0.000 0.418 47 M N -0.296 119.281 119.600 -0.037 0.000 2.288 47 M HA -0.063 4.453 4.480 0.060 0.000 0.266 47 M C 2.386 178.688 176.300 0.004 0.000 1.072 47 M CA 1.314 56.606 55.300 -0.013 0.000 1.132 47 M CB -0.301 32.288 32.600 -0.019 0.000 1.386 47 M HN 0.200 nan 8.290 nan 0.000 0.432 48 A N 0.742 123.561 122.820 -0.003 0.000 1.902 48 A HA -0.108 4.248 4.320 0.060 0.000 0.217 48 A C 2.051 179.669 177.584 0.056 0.000 1.181 48 A CA 1.275 53.318 52.037 0.009 0.000 0.623 48 A CB -0.821 18.177 19.000 -0.002 0.000 0.818 48 A HN 0.444 nan 8.150 nan 0.000 0.443 49 L N -0.867 120.416 121.223 0.100 0.000 2.093 49 L HA -0.149 4.227 4.340 0.060 0.000 0.208 49 L C 2.473 179.508 176.870 0.276 0.000 1.085 49 L CA 1.294 56.288 54.840 0.255 0.000 0.755 49 L CB -0.525 41.646 42.059 0.185 0.000 0.904 49 L HN 0.452 nan 8.230 nan 0.000 0.435 50 E N -0.046 120.237 120.200 0.139 0.000 2.204 50 E HA -0.205 4.181 4.350 0.060 0.000 0.194 50 E C 1.871 178.528 176.600 0.096 0.000 0.989 50 E CA 0.934 57.406 56.400 0.120 0.000 0.824 50 E CB 0.164 29.902 29.700 0.063 0.000 0.756 50 E HN 0.531 nan 8.360 nan 0.000 0.477 51 E N 0.104 120.339 120.200 0.057 0.000 2.166 51 E HA -0.083 4.303 4.350 0.060 0.000 0.192 51 E C 1.842 178.422 176.600 -0.033 0.000 0.967 51 E CA 0.408 56.816 56.400 0.012 0.000 0.840 51 E CB 0.219 29.915 29.700 -0.006 0.000 0.795 51 E HN -0.120 nan 8.360 nan 0.000 0.470 52 K N 0.224 120.572 120.400 -0.087 0.000 2.057 52 K HA -0.062 4.294 4.320 0.060 0.000 0.206 52 K C 0.907 177.252 176.600 -0.425 0.000 1.050 52 K CA 1.282 57.379 56.287 -0.316 0.000 0.935 52 K CB -0.015 32.180 32.500 -0.508 0.000 0.715 52 K HN 0.042 nan 8.250 nan 0.000 0.439 53 F N 0.331 120.299 119.950 0.029 0.000 2.695 53 F HA 0.274 4.810 4.527 0.014 0.000 0.303 53 F C -0.303 175.518 175.800 0.034 0.000 1.091 53 F CA -0.335 57.687 58.000 0.036 0.000 1.300 53 F CB -0.505 38.528 39.000 0.054 0.000 1.071 53 F HN 0.009 nan 8.300 nan 0.000 0.578 54 N N 0.391 119.178 118.700 0.146 0.000 2.714 54 N HA -0.152 4.624 4.740 0.060 0.000 0.252 54 N C -0.522 175.058 175.510 0.117 0.000 1.014 54 N CA 0.486 53.595 53.050 0.099 0.000 0.735 54 N CB -1.244 37.278 38.487 0.058 0.000 0.924 54 N HN 0.237 nan 8.380 nan 0.000 0.540 55 V N -4.164 115.841 119.914 0.151 0.000 3.234 55 V HA 0.816 4.972 4.120 0.060 0.000 0.317 55 V C 0.615 176.784 176.094 0.125 0.000 1.147 55 V CA -0.573 61.813 62.300 0.144 0.000 1.037 55 V CB 2.282 34.221 31.823 0.194 0.000 1.148 55 V HN 0.014 nan 8.190 nan 0.000 0.455 56 T N 1.890 116.525 114.554 0.135 0.000 2.847 56 T HA 0.605 4.991 4.350 0.060 0.000 0.291 56 T C -0.435 174.347 174.700 0.137 0.000 0.998 56 T CA 0.040 62.203 62.100 0.106 0.000 0.967 56 T CB 0.709 69.621 68.868 0.074 0.000 0.954 56 T HN 0.585 nan 8.240 nan 0.000 0.441 57 I N 3.943 124.546 120.570 0.055 0.000 2.282 57 I HA 0.202 4.407 4.170 0.060 0.000 0.290 57 I C 1.098 177.182 176.117 -0.055 0.000 1.090 57 I CA -0.545 60.714 61.300 -0.067 0.000 1.231 57 I CB 0.508 38.368 38.000 -0.233 0.000 1.434 57 I HN 0.636 nan 8.210 nan 0.000 0.487 58 S N 2.859 118.556 115.700 -0.005 0.000 2.566 58 S HA 0.022 4.528 4.470 0.060 0.000 0.280 58 S C 0.899 175.478 174.600 -0.036 0.000 1.343 58 S CA -0.574 57.624 58.200 -0.003 0.000 1.036 58 S CB 0.978 64.195 63.200 0.028 0.000 0.866 58 S HN 0.516 nan 8.310 nan 0.000 0.526 59 D N 0.879 121.265 120.400 -0.025 0.000 2.221 59 D HA -0.142 4.534 4.640 0.060 0.000 0.204 59 D C 1.857 178.141 176.300 -0.026 0.000 0.982 59 D CA 1.526 55.508 54.000 -0.030 0.000 0.857 59 D CB -0.297 40.492 40.800 -0.018 0.000 0.934 59 D HN 0.796 nan 8.370 nan 0.000 0.475 60 Q N 0.906 120.699 119.800 -0.012 0.000 2.084 60 Q HA -0.135 4.241 4.340 0.060 0.000 0.202 60 Q C 1.244 177.239 176.000 -0.008 0.000 0.978 60 Q CA 1.523 57.325 55.803 -0.001 0.000 0.844 60 Q CB -0.000 28.746 28.738 0.015 0.000 0.898 60 Q HN 0.098 nan 8.270 nan 0.000 0.426 61 D N -0.526 119.859 120.400 -0.026 0.000 2.234 61 D HA 0.017 4.693 4.640 0.060 0.000 0.205 61 D C 1.435 177.645 176.300 -0.150 0.000 0.962 61 D CA 1.090 55.050 54.000 -0.066 0.000 0.855 61 D CB -0.146 40.600 40.800 -0.090 0.000 0.951 61 D HN 0.410 nan 8.370 nan 0.000 0.500 62 A N 0.606 123.342 122.820 -0.140 0.000 2.067 62 A HA -0.038 4.317 4.320 0.060 0.000 0.219 62 A C 2.216 179.764 177.584 -0.059 0.000 1.158 62 A CA 0.455 52.417 52.037 -0.125 0.000 0.661 62 A CB -0.565 18.370 19.000 -0.109 0.000 0.801 62 A HN 0.193 nan 8.150 nan 0.000 0.452 63 L N -1.273 119.928 121.223 -0.037 0.000 2.275 63 L HA -0.099 4.277 4.340 0.060 0.000 0.215 63 L C 1.796 178.668 176.870 0.002 0.000 1.119 63 L CA 1.200 56.033 54.840 -0.011 0.000 0.790 63 L CB -0.178 41.877 42.059 -0.006 0.000 0.919 63 L HN 0.321 nan 8.230 nan 0.000 0.443 64 K N -0.260 120.138 120.400 -0.002 0.000 2.373 64 K HA 0.281 4.637 4.320 0.060 0.000 0.202 64 K C 0.113 176.730 176.600 0.028 0.000 1.025 64 K CA -0.048 56.249 56.287 0.017 0.000 1.115 64 K CB 0.691 33.207 32.500 0.027 0.000 0.858 64 K HN 0.173 nan 8.250 nan 0.000 0.525 65 I N 1.792 122.378 120.570 0.027 0.000 2.313 65 I HA 0.105 4.311 4.170 0.060 0.000 0.286 65 I C 0.308 176.529 176.117 0.173 0.000 1.091 65 I CA -0.136 61.216 61.300 0.086 0.000 1.216 65 I CB 0.541 38.569 38.000 0.046 0.000 1.434 65 I HN 0.182 nan 8.210 nan 0.000 0.487 66 N N 2.232 121.004 118.700 0.120 0.000 2.454 66 N HA 0.037 4.813 4.740 0.060 0.000 0.177 66 N C 0.495 175.975 175.510 -0.050 0.000 1.049 66 N CA 0.231 53.341 53.050 0.099 0.000 0.887 66 N CB 0.581 39.086 38.487 0.030 0.000 1.095 66 N HN 0.572 nan 8.380 nan 0.000 0.446 67 T N -2.702 111.756 114.554 -0.160 0.000 2.926 67 T HA 0.328 4.714 4.350 0.060 0.000 0.289 67 T C 1.252 175.676 174.700 -0.461 0.000 1.054 67 T CA -0.803 61.048 62.100 -0.415 0.000 1.015 67 T CB 1.864 70.604 68.868 -0.213 0.000 1.167 67 T HN -0.280 nan 8.240 nan 0.000 0.526 68 V N 1.127 120.731 119.914 -0.518 0.000 2.392 68 V HA -0.188 3.968 4.120 0.060 0.000 0.249 68 V C 3.005 179.095 176.094 -0.006 0.000 1.059 68 V CA 2.296 64.488 62.300 -0.179 0.000 1.051 68 V CB -1.029 30.766 31.823 -0.045 0.000 0.658 68 V HN 1.016 nan 8.190 nan 0.000 0.455 69 Q N -0.093 119.671 119.800 -0.061 0.000 2.096 69 Q HA -0.277 4.099 4.340 0.060 0.000 0.204 69 Q C 1.968 177.969 176.000 0.002 0.000 0.982 69 Q CA 2.166 57.944 55.803 -0.042 0.000 0.850 69 Q CB -0.169 28.527 28.738 -0.071 0.000 0.901 69 Q HN 0.632 nan 8.270 nan 0.000 0.422 70 D N 0.284 120.690 120.400 0.010 0.000 2.123 70 D HA -0.166 4.510 4.640 0.060 0.000 0.196 70 D C 1.746 178.115 176.300 0.114 0.000 0.992 70 D CA 1.420 55.455 54.000 0.059 0.000 0.833 70 D CB -0.326 40.509 40.800 0.059 0.000 0.954 70 D HN 0.429 nan 8.370 nan 0.000 0.455 71 A N 0.685 123.595 122.820 0.150 0.000 1.877 71 A HA -0.156 4.199 4.320 0.060 0.000 0.216 71 A C 2.402 180.048 177.584 0.102 0.000 1.186 71 A CA 1.085 53.225 52.037 0.171 0.000 0.620 71 A CB -0.725 18.451 19.000 0.294 0.000 0.822 71 A HN 0.200 nan 8.150 nan 0.000 0.443 72 I N -0.371 120.243 120.570 0.073 0.000 2.202 72 I HA -0.206 3.999 4.170 0.060 0.000 0.242 72 I C 1.956 178.074 176.117 0.001 0.000 1.091 72 I CA 1.404 62.713 61.300 0.015 0.000 1.368 72 I CB -0.480 37.539 38.000 0.032 0.000 1.058 72 I HN 0.212 nan 8.210 nan 0.000 0.410 73 D N 0.129 120.543 120.400 0.023 0.000 2.123 73 D HA -0.251 4.425 4.640 0.060 0.000 0.196 73 D C 1.917 178.231 176.300 0.023 0.000 0.992 73 D CA 1.522 55.530 54.000 0.013 0.000 0.833 73 D CB -0.315 40.498 40.800 0.020 0.000 0.954 73 D HN 0.386 nan 8.370 nan 0.000 0.455 74 Y N 1.093 121.372 120.300 -0.036 0.000 2.133 74 Y HA -0.141 4.440 4.550 0.051 0.000 0.287 74 Y C 2.347 178.210 175.900 -0.061 0.000 1.134 74 Y CA 1.284 59.363 58.100 -0.035 0.000 1.133 74 Y CB -0.376 38.074 38.460 -0.017 0.000 0.987 74 Y HN -0.130 nan 8.280 nan 0.000 0.502 75 I N 0.425 121.050 120.570 0.092 0.000 2.194 75 I HA -0.342 3.864 4.170 0.060 0.000 0.246 75 I C 2.254 178.272 176.117 -0.165 0.000 1.093 75 I CA 1.691 62.942 61.300 -0.083 0.000 1.355 75 I CB -0.369 37.434 38.000 -0.329 0.000 1.046 75 I HN 0.347 nan 8.210 nan 0.000 0.413 76 E N 0.641 120.759 120.200 -0.136 0.000 2.204 76 E HA -0.176 4.210 4.350 0.060 0.000 0.194 76 E C 2.104 178.631 176.600 -0.121 0.000 0.989 76 E CA 1.050 57.388 56.400 -0.103 0.000 0.824 76 E CB 0.010 29.669 29.700 -0.068 0.000 0.756 76 E HN 0.548 nan 8.360 nan 0.000 0.477 77 K N 0.415 120.705 120.400 -0.182 0.000 2.078 77 K HA 0.017 4.373 4.320 0.060 0.000 0.203 77 K C 1.094 177.542 176.600 -0.255 0.000 1.043 77 K CA 0.703 56.871 56.287 -0.197 0.000 0.960 77 K CB 0.078 32.461 32.500 -0.195 0.000 0.761 77 K HN -0.064 nan 8.250 nan 0.000 0.448 78 N N 0.824 119.254 118.700 -0.449 0.000 2.346 78 N HA 0.039 4.815 4.740 0.060 0.000 0.225 78 N C 0.144 175.525 175.510 -0.214 0.000 1.144 78 N CA 0.187 52.984 53.050 -0.421 0.000 0.837 78 N CB 0.215 38.213 38.487 -0.815 0.000 1.069 78 N HN 0.217 nan 8.380 nan 0.000 0.487 79 N N 0.162 118.779 118.700 -0.138 0.000 2.294 79 N HA 0.063 4.839 4.740 0.060 0.000 0.186 79 N C -0.662 174.833 175.510 -0.026 0.000 1.107 79 N CA 0.206 53.231 53.050 -0.043 0.000 0.884 79 N CB 0.348 38.828 38.487 -0.012 0.000 1.030 79 N HN -0.075 nan 8.380 nan 0.000 0.482 80 K N 1.647 122.018 120.400 -0.048 0.000 2.579 80 K HA 0.148 4.504 4.320 0.060 0.000 0.225 80 K C -0.778 175.800 176.600 -0.037 0.000 0.992 80 K CA -0.280 55.988 56.287 -0.031 0.000 1.018 80 K CB 1.780 34.264 32.500 -0.027 0.000 1.249 80 K HN 0.221 nan 8.250 nan 0.000 0.489 81 Q N 0.000 119.785 119.800 -0.026 0.000 0.000 81 Q HA 0.000 4.376 4.340 0.060 0.000 0.000 81 Q CA 0.000 55.789 55.803 -0.023 0.000 0.000 81 Q CB 0.000 28.731 28.738 -0.011 0.000 0.000 81 Q HN 0.000 nan 8.270 nan 0.000 0.000