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 1t8k_1_A DATA FIRST_RESID 1 DATA SEQUENCE STIEERVKKI IGEQLGVKQE EVTNNASFVE DLGADSLDTV ELVMALEEEF DATA SEQUENCE DTEIPDEEAE KITTVQAAID YINGHQA 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 0.000 1 S C 0.000 174.635 174.600 0.058 0.000 0.000 1 S CA 0.000 58.225 58.200 0.043 0.000 0.000 1 S CB 0.000 63.226 63.200 0.044 0.000 0.000 2 T N -0.349 114.241 114.554 0.059 0.000 2.816 2 T HA 0.596 4.947 4.350 0.002 0.000 0.282 2 T C 1.517 176.277 174.700 0.100 0.000 0.993 2 T CA -0.747 61.392 62.100 0.065 0.000 0.994 2 T CB 0.192 69.088 68.868 0.046 0.000 1.025 2 T HN 0.482 nan 8.240 nan 0.000 0.529 3 I N 0.389 121.014 120.570 0.092 0.000 2.208 3 I HA -0.159 4.012 4.170 0.002 0.000 0.245 3 I C 2.889 179.050 176.117 0.073 0.000 1.097 3 I CA 1.945 63.305 61.300 0.100 0.000 1.363 3 I CB -0.445 37.554 38.000 -0.001 0.000 1.051 3 I HN 0.922 nan 8.210 nan 0.000 0.413 4 E N 1.315 121.542 120.200 0.044 0.000 2.070 4 E HA -0.289 4.062 4.350 0.002 0.000 0.197 4 E C 2.005 178.649 176.600 0.074 0.000 1.004 4 E CA 1.770 58.196 56.400 0.043 0.000 0.805 4 E CB -0.025 29.694 29.700 0.031 0.000 0.744 4 E HN 0.497 nan 8.360 nan 0.000 0.451 5 E N -0.113 120.133 120.200 0.077 0.000 2.077 5 E HA -0.179 4.172 4.350 0.002 0.000 0.193 5 E C 2.347 179.012 176.600 0.109 0.000 0.989 5 E CA 1.023 57.470 56.400 0.078 0.000 0.800 5 E CB -0.017 29.720 29.700 0.062 0.000 0.746 5 E HN 0.211 nan 8.360 nan 0.000 0.452 6 R N 0.245 120.843 120.500 0.163 0.000 2.075 6 R HA -0.084 4.257 4.340 0.002 0.000 0.232 6 R C 2.432 178.914 176.300 0.302 0.000 1.126 6 R CA 0.907 57.137 56.100 0.217 0.000 0.963 6 R CB -0.264 30.212 30.300 0.294 0.000 0.858 6 R HN 0.032 nan 8.270 nan 0.000 0.435 7 V N 1.577 121.695 119.914 0.341 0.000 2.295 7 V HA -0.275 3.847 4.120 0.002 0.000 0.246 7 V C 2.092 178.283 176.094 0.162 0.000 1.049 7 V CA 1.767 64.226 62.300 0.264 0.000 1.024 7 V CB -0.374 31.503 31.823 0.091 0.000 0.648 7 V HN 0.307 nan 8.190 nan 0.000 0.447 8 K N -0.132 120.341 120.400 0.122 0.000 2.097 8 K HA -0.235 4.087 4.320 0.002 0.000 0.206 8 K C 2.252 178.895 176.600 0.071 0.000 1.049 8 K CA 1.451 57.793 56.287 0.092 0.000 0.933 8 K CB -0.187 32.359 32.500 0.076 0.000 0.717 8 K HN 0.213 nan 8.250 nan 0.000 0.442 9 K N 1.306 121.749 120.400 0.072 0.000 2.057 9 K HA -0.070 4.251 4.320 0.002 0.000 0.207 9 K C 1.892 178.509 176.600 0.029 0.000 1.049 9 K CA 0.978 57.291 56.287 0.043 0.000 0.931 9 K CB -0.101 32.421 32.500 0.036 0.000 0.714 9 K HN -0.018 nan 8.250 nan 0.000 0.440 10 I N 0.907 121.505 120.570 0.046 0.000 2.163 10 I HA -0.281 3.891 4.170 0.002 0.000 0.243 10 I C 2.204 178.313 176.117 -0.014 0.000 1.085 10 I CA 1.485 62.797 61.300 0.019 0.000 1.347 10 I CB -0.766 37.271 38.000 0.062 0.000 1.044 10 I HN 0.196 nan 8.210 nan 0.000 0.408 11 I N 0.783 121.349 120.570 -0.006 0.000 2.163 11 I HA -0.227 3.944 4.170 0.002 0.000 0.243 11 I C 2.718 178.804 176.117 -0.052 0.000 1.085 11 I CA 1.688 62.944 61.300 -0.073 0.000 1.347 11 I CB -0.858 37.133 38.000 -0.015 0.000 1.044 11 I HN 0.229 nan 8.210 nan 0.000 0.408 12 G N 0.179 108.975 108.800 -0.006 0.000 2.418 12 G HA2 -0.220 3.742 3.960 0.002 0.000 0.217 12 G HA3 -0.220 3.742 3.960 0.002 0.000 0.217 12 G C 1.526 176.416 174.900 -0.016 0.000 1.158 12 G CA 0.638 45.737 45.100 -0.002 0.000 0.771 12 G HN 0.416 nan 8.290 nan 0.000 0.545 13 E N -0.141 120.048 120.200 -0.019 0.000 2.047 13 E HA -0.107 4.245 4.350 0.002 0.000 0.191 13 E C 2.763 179.340 176.600 -0.037 0.000 0.987 13 E CA 0.833 57.219 56.400 -0.025 0.000 0.799 13 E CB -0.058 29.628 29.700 -0.024 0.000 0.752 13 E HN 0.279 nan 8.360 nan 0.000 0.449 14 Q N 0.298 120.065 119.800 -0.055 0.000 2.079 14 Q HA -0.082 4.259 4.340 0.002 0.000 0.200 14 Q C 2.262 178.219 176.000 -0.072 0.000 0.974 14 Q CA 1.053 56.813 55.803 -0.072 0.000 0.840 14 Q CB -0.040 28.635 28.738 -0.104 0.000 0.898 14 Q HN 0.361 nan 8.270 nan 0.000 0.430 15 L N -0.811 120.365 121.223 -0.079 0.000 2.509 15 L HA 0.122 4.464 4.340 0.002 0.000 0.222 15 L C 0.965 177.817 176.870 -0.030 0.000 1.123 15 L CA 0.461 55.264 54.840 -0.062 0.000 0.856 15 L CB -0.248 41.770 42.059 -0.069 0.000 0.985 15 L HN 0.332 nan 8.230 nan 0.000 0.456 16 G N 1.530 110.314 108.800 -0.025 0.000 2.225 16 G HA2 -0.224 3.738 3.960 0.002 0.000 0.264 16 G HA3 -0.224 3.738 3.960 0.002 0.000 0.264 16 G C 0.049 174.946 174.900 -0.004 0.000 1.060 16 G CA 0.335 45.427 45.100 -0.013 0.000 0.833 16 G HN 0.279 nan 8.290 nan 0.000 0.498 17 V N -2.994 116.920 119.914 0.000 0.000 2.815 17 V HA 0.906 5.028 4.120 0.002 0.000 0.314 17 V C 0.465 176.566 176.094 0.012 0.000 1.064 17 V CA -1.131 61.175 62.300 0.010 0.000 0.952 17 V CB 1.783 33.619 31.823 0.021 0.000 1.020 17 V HN 0.738 nan 8.190 nan 0.000 0.439 18 K N 1.717 122.126 120.400 0.014 0.000 2.258 18 K HA 0.253 4.575 4.320 0.002 0.000 0.264 18 K C 0.912 177.524 176.600 0.020 0.000 1.007 18 K CA 0.041 56.336 56.287 0.014 0.000 0.941 18 K CB 1.042 33.549 32.500 0.013 0.000 0.966 18 K HN 0.830 nan 8.250 nan 0.000 0.480 19 Q N 0.764 120.575 119.800 0.019 0.000 2.096 19 Q HA -0.264 4.077 4.340 0.002 0.000 0.204 19 Q C 1.791 177.806 176.000 0.026 0.000 0.982 19 Q CA 1.668 57.485 55.803 0.023 0.000 0.850 19 Q CB 0.011 28.761 28.738 0.021 0.000 0.901 19 Q HN 0.831 nan 8.270 nan 0.000 0.422 20 E N 0.705 120.918 120.200 0.021 0.000 2.219 20 E HA -0.236 4.115 4.350 0.002 0.000 0.198 20 E C 1.149 177.763 176.600 0.024 0.000 0.998 20 E CA 1.421 57.833 56.400 0.021 0.000 0.818 20 E CB 0.069 29.779 29.700 0.016 0.000 0.741 20 E HN 0.548 nan 8.360 nan 0.000 0.477 21 E N -0.439 119.778 120.200 0.028 0.000 2.371 21 E HA -0.008 4.343 4.350 0.002 0.000 0.194 21 E C 0.565 177.191 176.600 0.044 0.000 1.012 21 E CA 0.139 56.559 56.400 0.033 0.000 0.860 21 E CB 0.522 30.242 29.700 0.033 0.000 0.811 21 E HN -0.007 nan 8.360 nan 0.000 0.502 22 V N 3.232 123.174 119.914 0.048 0.000 2.008 22 V HA 0.018 4.139 4.120 0.002 0.000 0.262 22 V C 0.502 176.630 176.094 0.056 0.000 1.580 22 V CA -0.028 62.311 62.300 0.065 0.000 1.515 22 V CB -1.007 30.857 31.823 0.067 0.000 1.474 22 V HN 0.207 nan 8.190 nan 0.000 0.504 23 T N -1.231 113.351 114.554 0.046 0.000 2.882 23 T HA 0.209 4.560 4.350 0.002 0.000 0.287 23 T C 1.149 175.870 174.700 0.034 0.000 1.014 23 T CA -0.485 61.635 62.100 0.034 0.000 1.049 23 T CB 1.027 69.909 68.868 0.023 0.000 1.001 23 T HN 0.299 nan 8.240 nan 0.000 0.525 24 N N 1.206 119.920 118.700 0.024 0.000 2.223 24 N HA -0.068 4.674 4.740 0.002 0.000 0.185 24 N C 1.239 176.749 175.510 -0.000 0.000 1.016 24 N CA 0.915 53.976 53.050 0.019 0.000 0.863 24 N CB -0.287 38.208 38.487 0.013 0.000 0.983 24 N HN 0.554 nan 8.380 nan 0.000 0.429 25 N N 0.164 118.860 118.700 -0.007 0.000 2.322 25 N HA 0.144 4.885 4.740 0.002 0.000 0.194 25 N C -0.391 175.096 175.510 -0.038 0.000 1.126 25 N CA -0.010 53.024 53.050 -0.026 0.000 0.845 25 N CB 0.106 38.580 38.487 -0.020 0.000 0.976 25 N HN 0.157 nan 8.380 nan 0.000 0.475 26 A N 0.511 123.319 122.820 -0.020 0.000 2.477 26 A HA 0.238 4.559 4.320 0.002 0.000 0.246 26 A C 0.648 178.185 177.584 -0.078 0.000 1.078 26 A CA -0.150 51.879 52.037 -0.014 0.000 0.770 26 A CB 0.273 19.295 19.000 0.037 0.000 1.011 26 A HN 0.134 nan 8.150 nan 0.000 0.494 27 S N 1.721 117.374 115.700 -0.079 0.000 2.523 27 S HA 0.421 4.893 4.470 0.002 0.000 0.275 27 S C 0.830 175.423 174.600 -0.011 0.000 1.281 27 S CA -0.634 57.478 58.200 -0.145 0.000 1.050 27 S CB -0.288 62.862 63.200 -0.083 0.000 0.937 27 S HN 0.425 nan 8.310 nan 0.000 0.492 28 F N 3.874 123.826 119.950 0.003 0.000 2.091 28 F HA -0.093 4.435 4.527 0.003 0.000 0.299 28 F C 2.397 178.198 175.800 0.001 0.000 1.103 28 F CA 0.979 58.981 58.000 0.002 0.000 1.228 28 F CB -1.420 37.580 39.000 0.000 0.000 0.984 28 F HN 0.446 nan 8.300 nan 0.000 0.477 29 V N -0.365 119.655 119.914 0.177 0.000 2.346 29 V HA -0.133 3.989 4.120 0.002 0.000 0.244 29 V C 2.299 178.429 176.094 0.059 0.000 1.037 29 V CA 1.653 64.012 62.300 0.099 0.000 1.029 29 V CB -0.410 31.455 31.823 0.069 0.000 0.663 29 V HN 0.196 nan 8.190 nan 0.000 0.454 30 E N -0.184 120.037 120.200 0.035 0.000 2.158 30 E HA -0.098 4.253 4.350 0.002 0.000 0.191 30 E C 1.594 178.208 176.600 0.023 0.000 0.982 30 E CA 0.953 57.364 56.400 0.019 0.000 0.823 30 E CB -0.038 29.663 29.700 0.000 0.000 0.766 30 E HN 0.632 nan 8.360 nan 0.000 0.468 31 D N -0.389 120.031 120.400 0.033 0.000 2.463 31 D HA 0.101 4.742 4.640 0.002 0.000 0.237 31 D C 1.617 177.948 176.300 0.052 0.000 1.013 31 D CA 0.163 54.184 54.000 0.035 0.000 0.910 31 D CB 0.706 41.523 40.800 0.028 0.000 1.080 31 D HN 0.112 nan 8.370 nan 0.000 0.498 32 L N 0.156 121.428 121.223 0.081 0.000 2.667 32 L HA 0.298 4.639 4.340 0.002 0.000 0.232 32 L C 1.237 178.146 176.870 0.064 0.000 1.138 32 L CA 0.136 55.027 54.840 0.085 0.000 0.921 32 L CB 0.433 42.571 42.059 0.132 0.000 1.180 32 L HN 0.044 nan 8.230 nan 0.000 0.487 33 G N 0.784 109.618 108.800 0.057 0.000 2.155 33 G HA2 -0.310 3.651 3.960 0.002 0.000 0.257 33 G HA3 -0.310 3.651 3.960 0.002 0.000 0.257 33 G C 0.484 175.408 174.900 0.039 0.000 0.983 33 G CA 0.207 45.331 45.100 0.040 0.000 0.676 33 G HN 0.523 nan 8.290 nan 0.000 0.528 34 A N 0.166 123.021 122.820 0.059 0.000 2.445 34 A HA 0.555 4.877 4.320 0.002 0.000 0.242 34 A C 0.591 178.199 177.584 0.040 0.000 1.075 34 A CA 0.693 52.757 52.037 0.046 0.000 0.777 34 A CB 0.252 19.294 19.000 0.071 0.000 1.013 34 A HN 1.019 nan 8.150 nan 0.000 0.493 35 D N 0.325 120.738 120.400 0.021 0.000 2.437 35 D HA 0.421 5.062 4.640 0.002 0.000 0.259 35 D C 0.724 177.036 176.300 0.020 0.000 1.118 35 D CA -0.015 53.996 54.000 0.019 0.000 1.017 35 D CB 0.768 41.574 40.800 0.009 0.000 1.120 35 D HN 0.149 nan 8.370 nan 0.000 0.541 36 S N -0.640 115.071 115.700 0.018 0.000 2.428 36 S HA -0.059 4.413 4.470 0.002 0.000 0.230 36 S C 1.772 176.375 174.600 0.006 0.000 1.014 36 S CA 0.341 58.553 58.200 0.019 0.000 0.957 36 S CB -0.399 62.811 63.200 0.016 0.000 0.784 36 S HN 0.393 nan 8.310 nan 0.000 0.499 37 L N 2.018 123.240 121.223 -0.001 0.000 2.046 37 L HA -0.115 4.227 4.340 0.002 0.000 0.208 37 L C 2.004 178.862 176.870 -0.021 0.000 1.077 37 L CA 1.444 56.278 54.840 -0.010 0.000 0.747 37 L CB -0.789 41.263 42.059 -0.011 0.000 0.896 37 L HN 0.138 nan 8.230 nan 0.000 0.432 38 D N -0.776 119.610 120.400 -0.024 0.000 2.117 38 D HA -0.169 4.472 4.640 0.002 0.000 0.197 38 D C 2.267 178.524 176.300 -0.072 0.000 0.987 38 D CA 1.970 55.943 54.000 -0.046 0.000 0.829 38 D CB -0.461 40.313 40.800 -0.044 0.000 0.961 38 D HN 0.476 nan 8.370 nan 0.000 0.460 39 T N -1.115 113.413 114.554 -0.044 0.000 2.821 39 T HA -0.074 4.278 4.350 0.002 0.000 0.267 39 T C 2.235 176.905 174.700 -0.050 0.000 1.046 39 T CA 0.810 62.880 62.100 -0.051 0.000 1.139 39 T CB -0.707 68.199 68.868 0.064 0.000 0.871 39 T HN -0.022 nan 8.240 nan 0.000 0.454 40 V N 2.111 122.007 119.914 -0.030 0.000 2.295 40 V HA -0.167 3.954 4.120 0.002 0.000 0.246 40 V C 2.765 178.830 176.094 -0.050 0.000 1.049 40 V CA 2.117 64.397 62.300 -0.033 0.000 1.024 40 V CB -0.764 31.046 31.823 -0.022 0.000 0.648 40 V HN 0.568 nan 8.190 nan 0.000 0.447 41 E N -0.207 119.961 120.200 -0.053 0.000 2.153 41 E HA -0.236 4.115 4.350 0.002 0.000 0.194 41 E C 2.086 178.640 176.600 -0.076 0.000 0.988 41 E CA 1.215 57.580 56.400 -0.057 0.000 0.811 41 E CB -0.219 29.450 29.700 -0.051 0.000 0.746 41 E HN 0.430 nan 8.360 nan 0.000 0.466 42 L N 0.597 121.753 121.223 -0.112 0.000 2.056 42 L HA -0.140 4.201 4.340 0.002 0.000 0.207 42 L C 2.156 178.958 176.870 -0.113 0.000 1.078 42 L CA 1.404 56.152 54.840 -0.154 0.000 0.749 42 L CB -0.418 41.461 42.059 -0.300 0.000 0.901 42 L HN -0.060 nan 8.230 nan 0.000 0.433 43 V N -0.165 119.690 119.914 -0.098 0.000 2.332 43 V HA -0.363 3.758 4.120 0.002 0.000 0.248 43 V C 2.628 178.682 176.094 -0.066 0.000 1.055 43 V CA 2.372 64.621 62.300 -0.085 0.000 1.038 43 V CB -0.599 31.171 31.823 -0.088 0.000 0.651 43 V HN 0.469 nan 8.190 nan 0.000 0.450 44 M N -0.175 119.391 119.600 -0.056 0.000 2.108 44 M HA -0.170 4.311 4.480 0.002 0.000 0.261 44 M C 2.343 178.625 176.300 -0.030 0.000 1.066 44 M CA 2.161 57.437 55.300 -0.041 0.000 1.107 44 M CB -0.583 31.994 32.600 -0.038 0.000 1.356 44 M HN 0.402 nan 8.290 nan 0.000 0.406 45 A N 0.338 123.136 122.820 -0.036 0.000 1.930 45 A HA -0.082 4.240 4.320 0.002 0.000 0.217 45 A C 2.095 179.681 177.584 0.002 0.000 1.175 45 A CA 1.228 53.246 52.037 -0.031 0.000 0.627 45 A CB -0.821 18.152 19.000 -0.044 0.000 0.815 45 A HN 0.448 nan 8.150 nan 0.000 0.443 46 L N -0.624 120.625 121.223 0.044 0.000 2.093 46 L HA -0.192 4.149 4.340 0.002 0.000 0.208 46 L C 2.569 179.555 176.870 0.194 0.000 1.085 46 L CA 1.454 56.405 54.840 0.185 0.000 0.755 46 L CB -0.579 41.567 42.059 0.146 0.000 0.904 46 L HN 0.466 nan 8.230 nan 0.000 0.435 47 E N -0.179 120.063 120.200 0.071 0.000 2.085 47 E HA -0.218 4.134 4.350 0.002 0.000 0.194 47 E C 2.107 178.739 176.600 0.052 0.000 0.994 47 E CA 1.094 57.531 56.400 0.062 0.000 0.801 47 E CB 0.004 29.709 29.700 0.009 0.000 0.743 47 E HN 0.462 nan 8.360 nan 0.000 0.453 48 E N 0.723 120.927 120.200 0.007 0.000 2.046 48 E HA -0.190 4.161 4.350 0.002 0.000 0.190 48 E C 2.033 178.583 176.600 -0.082 0.000 0.982 48 E CA 0.917 57.300 56.400 -0.029 0.000 0.800 48 E CB -0.173 29.501 29.700 -0.042 0.000 0.756 48 E HN 0.176 nan 8.360 nan 0.000 0.449 49 E N 0.096 120.201 120.200 -0.159 0.000 2.110 49 E HA -0.132 4.220 4.350 0.002 0.000 0.193 49 E C 0.987 177.231 176.600 -0.593 0.000 0.988 49 E CA 1.005 57.144 56.400 -0.436 0.000 0.804 49 E CB -0.135 29.175 29.700 -0.649 0.000 0.745 49 E HN 0.164 nan 8.360 nan 0.000 0.458 50 F N 0.034 119.998 119.950 0.024 0.000 2.661 50 F HA 0.249 4.780 4.527 0.007 0.000 0.306 50 F C 0.116 175.942 175.800 0.044 0.000 1.094 50 F CA 0.005 58.030 58.000 0.042 0.000 1.254 50 F CB 0.241 39.280 39.000 0.065 0.000 1.040 50 F HN -0.148 nan 8.300 nan 0.000 0.562 51 D N 1.611 122.083 120.400 0.120 0.000 2.737 51 D HA -0.228 4.413 4.640 0.002 0.000 0.238 51 D C -0.232 176.138 176.300 0.116 0.000 1.157 51 D CA 1.115 55.167 54.000 0.088 0.000 0.694 51 D CB -0.735 40.102 40.800 0.062 0.000 1.021 51 D HN 0.245 nan 8.370 nan 0.000 0.420 52 T N 0.475 115.106 114.554 0.129 0.000 2.923 52 T HA 0.401 4.752 4.350 0.002 0.000 0.311 52 T C -1.417 173.337 174.700 0.090 0.000 1.183 52 T CA -0.750 61.430 62.100 0.134 0.000 1.020 52 T CB 1.433 70.424 68.868 0.204 0.000 1.165 52 T HN 0.024 nan 8.240 nan 0.000 0.482 53 E N 3.380 123.625 120.200 0.076 0.000 2.134 53 E HA 0.378 4.729 4.350 0.002 0.000 0.278 53 E C -0.430 176.181 176.600 0.019 0.000 0.959 53 E CA -0.363 56.059 56.400 0.035 0.000 0.783 53 E CB 1.352 31.073 29.700 0.036 0.000 1.095 53 E HN 0.553 nan 8.360 nan 0.000 0.399 54 I N 5.381 125.907 120.570 -0.073 0.000 2.307 54 I HA 0.204 4.375 4.170 0.002 0.000 0.289 54 I C -2.129 173.918 176.117 -0.116 0.000 1.021 54 I CA -2.085 59.090 61.300 -0.208 0.000 1.224 54 I CB 1.022 38.728 38.000 -0.490 0.000 1.376 54 I HN 0.047 nan 8.210 nan 0.000 0.470 55 P HA 0.063 nan 4.420 nan 0.000 0.271 55 P C 0.158 177.441 177.300 -0.028 0.000 1.218 55 P CA -0.175 62.921 63.100 -0.007 0.000 0.780 55 P CB 0.816 32.541 31.700 0.042 0.000 0.901 56 D N 1.195 121.583 120.400 -0.019 0.000 2.263 56 D HA -0.162 4.479 4.640 0.002 0.000 0.208 56 D C 1.508 177.806 176.300 -0.004 0.000 0.971 56 D CA 0.983 54.971 54.000 -0.021 0.000 0.867 56 D CB 0.015 40.807 40.800 -0.014 0.000 0.929 56 D HN 0.586 nan 8.370 nan 0.000 0.492 57 E N 0.753 120.961 120.200 0.014 0.000 2.110 57 E HA -0.188 4.164 4.350 0.002 0.000 0.193 57 E C 1.446 178.069 176.600 0.039 0.000 0.988 57 E CA 0.931 57.347 56.400 0.027 0.000 0.804 57 E CB 0.220 29.943 29.700 0.037 0.000 0.745 57 E HN 0.373 nan 8.360 nan 0.000 0.458 58 E N -0.355 119.876 120.200 0.051 0.000 2.140 58 E HA -0.019 4.332 4.350 0.002 0.000 0.191 58 E C 1.985 178.584 176.600 -0.003 0.000 0.973 58 E CA 0.493 56.942 56.400 0.081 0.000 0.829 58 E CB 0.048 29.884 29.700 0.226 0.000 0.781 58 E HN 0.253 nan 8.360 nan 0.000 0.466 59 A N 1.857 124.631 122.820 -0.077 0.000 1.940 59 A HA -0.212 4.109 4.320 0.002 0.000 0.219 59 A C 1.939 179.506 177.584 -0.028 0.000 1.176 59 A CA 1.235 53.209 52.037 -0.104 0.000 0.631 59 A CB -0.288 18.646 19.000 -0.110 0.000 0.814 59 A HN 0.062 nan 8.150 nan 0.000 0.446 60 E N -0.108 120.087 120.200 -0.008 0.000 2.265 60 E HA -0.129 4.222 4.350 0.002 0.000 0.196 60 E C 1.136 177.743 176.600 0.013 0.000 0.996 60 E CA 0.845 57.250 56.400 0.007 0.000 0.832 60 E CB -0.089 29.615 29.700 0.007 0.000 0.756 60 E HN 0.362 nan 8.360 nan 0.000 0.491 61 K N 0.163 120.572 120.400 0.016 0.000 2.404 61 K HA 0.197 4.518 4.320 0.002 0.000 0.194 61 K C 0.720 177.325 176.600 0.008 0.000 1.023 61 K CA -0.087 56.209 56.287 0.014 0.000 1.094 61 K CB 0.180 32.698 32.500 0.030 0.000 0.841 61 K HN 0.124 nan 8.250 nan 0.000 0.523 62 I N 2.392 122.977 120.570 0.025 0.000 2.260 62 I HA 0.016 4.187 4.170 0.002 0.000 0.297 62 I C 0.808 176.941 176.117 0.027 0.000 1.143 62 I CA 0.065 61.393 61.300 0.047 0.000 1.271 62 I CB 0.340 38.394 38.000 0.090 0.000 1.461 62 I HN 0.048 nan 8.210 nan 0.000 0.530 63 T N -0.798 113.627 114.554 -0.215 0.000 3.004 63 T HA 0.140 4.491 4.350 0.002 0.000 0.266 63 T C 0.583 174.673 174.700 -1.016 0.000 0.986 63 T CA -0.034 61.809 62.100 -0.429 0.000 0.902 63 T CB 0.250 69.002 68.868 -0.192 0.000 1.118 63 T HN 0.504 nan 8.240 nan 0.000 0.522 64 T N -1.294 112.716 114.554 -0.906 0.000 2.916 64 T HA 0.636 4.987 4.350 0.002 0.000 0.292 64 T C 1.185 175.576 174.700 -0.515 0.000 1.064 64 T CA -0.405 61.244 62.100 -0.751 0.000 1.011 64 T CB 1.674 70.357 68.868 -0.308 0.000 1.152 64 T HN -0.185 nan 8.240 nan 0.000 0.510 65 V N 1.023 120.844 119.914 -0.155 0.000 2.287 65 V HA -0.188 3.934 4.120 0.002 0.000 0.248 65 V C 2.971 179.103 176.094 0.064 0.000 1.053 65 V CA 2.377 64.754 62.300 0.128 0.000 1.027 65 V CB -1.024 30.876 31.823 0.128 0.000 0.646 65 V HN 0.981 nan 8.190 nan 0.000 0.447 66 Q N 0.348 120.147 119.800 -0.001 0.000 2.084 66 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 66 Q C 2.127 178.136 176.000 0.014 0.000 0.978 66 Q CA 2.145 57.951 55.803 0.005 0.000 0.844 66 Q CB -0.651 28.079 28.738 -0.013 0.000 0.898 66 Q HN 0.618 nan 8.270 nan 0.000 0.426 67 A N 0.050 122.864 122.820 -0.010 0.000 1.933 67 A HA -0.060 4.261 4.320 0.002 0.000 0.218 67 A C 2.252 179.896 177.584 0.100 0.000 1.175 67 A CA 1.828 53.881 52.037 0.026 0.000 0.628 67 A CB -1.073 17.915 19.000 -0.020 0.000 0.814 67 A HN 0.506 nan 8.150 nan 0.000 0.444 68 A N 0.001 122.899 122.820 0.130 0.000 1.873 68 A HA -0.046 4.275 4.320 0.002 0.000 0.215 68 A C 2.106 179.750 177.584 0.101 0.000 1.186 68 A CA 1.430 53.567 52.037 0.167 0.000 0.616 68 A CB -0.600 18.553 19.000 0.255 0.000 0.823 68 A HN 0.483 nan 8.150 nan 0.000 0.442 69 I N 0.101 120.710 120.570 0.065 0.000 2.163 69 I HA -0.278 3.893 4.170 0.002 0.000 0.243 69 I C 1.912 178.031 176.117 0.003 0.000 1.085 69 I CA 1.648 62.952 61.300 0.007 0.000 1.347 69 I CB -0.512 37.496 38.000 0.015 0.000 1.044 69 I HN 0.248 nan 8.210 nan 0.000 0.408 70 D N -0.044 120.377 120.400 0.034 0.000 2.117 70 D HA -0.237 4.404 4.640 0.002 0.000 0.197 70 D C 1.932 178.259 176.300 0.045 0.000 0.987 70 D CA 1.376 55.390 54.000 0.025 0.000 0.829 70 D CB -0.453 40.365 40.800 0.031 0.000 0.961 70 D HN 0.385 nan 8.370 nan 0.000 0.460 71 Y N 1.162 121.481 120.300 0.031 0.000 2.114 71 Y HA -0.210 4.338 4.550 -0.002 0.000 0.284 71 Y C 2.163 178.126 175.900 0.105 0.000 1.143 71 Y CA 1.368 59.526 58.100 0.097 0.000 1.135 71 Y CB -0.076 38.387 38.460 0.005 0.000 0.980 71 Y HN -0.123 nan 8.280 nan 0.000 0.499 72 I N 0.596 121.239 120.570 0.123 0.000 2.252 72 I HA -0.293 3.878 4.170 0.002 0.000 0.245 72 I C 1.930 177.969 176.117 -0.129 0.000 1.102 72 I CA 1.290 62.542 61.300 -0.080 0.000 1.385 72 I CB -1.435 36.265 38.000 -0.500 0.000 1.064 72 I HN 0.368 nan 8.210 nan 0.000 0.414 73 N N 1.231 119.862 118.700 -0.115 0.000 2.166 73 N HA -0.112 4.629 4.740 0.002 0.000 0.186 73 N C 1.865 177.313 175.510 -0.104 0.000 1.019 73 N CA 1.534 54.528 53.050 -0.094 0.000 0.856 73 N CB -0.398 38.047 38.487 -0.070 0.000 0.993 73 N HN 0.422 nan 8.380 nan 0.000 0.426 74 G N -1.714 107.003 108.800 -0.139 0.000 2.813 74 G HA2 -0.087 3.874 3.960 0.002 0.000 0.209 74 G HA3 -0.087 3.874 3.960 0.002 0.000 0.209 74 G C 0.071 174.709 174.900 -0.436 0.000 1.150 74 G CA 0.238 45.178 45.100 -0.267 0.000 0.785 74 G HN 0.403 nan 8.290 nan 0.000 0.535 75 H N -0.277 118.633 119.070 -0.267 0.000 2.676 75 H HA 0.289 4.845 4.556 -0.000 0.000 0.238 75 H C 0.054 175.334 175.328 -0.081 0.000 1.276 75 H CA -0.588 55.331 56.048 -0.214 0.000 0.983 75 H CB 0.184 29.743 29.762 -0.338 0.000 2.000 75 H HN 0.217 nan 8.280 nan 0.000 0.584 76 Q N 1.151 120.958 119.800 0.011 0.000 2.300 76 Q HA 0.360 4.702 4.340 0.002 0.000 0.280 76 Q C 0.484 176.523 176.000 0.065 0.000 1.033 76 Q CA -0.123 55.706 55.803 0.042 0.000 0.903 76 Q CB 1.157 29.905 28.738 0.016 0.000 1.195 76 Q HN 0.565 nan 8.270 nan 0.000 0.386 77 A N 0.000 122.879 122.820 0.099 0.000 0.000 77 A HA 0.000 4.321 4.320 0.002 0.000 0.000 77 A CA 0.000 52.092 52.037 0.092 0.000 0.000 77 A CB 0.000 19.067 19.000 0.112 0.000 0.000 77 A HN 0.000 nan 8.150 nan 0.000 0.000