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 3ejd_1_A DATA FIRST_RESID 18 DATA SEQUENCE SHMSTIEERV KKIIGEQLGV KQEEVTNNAS FVEDLGADSL DTVELVMALE DATA SEQUENCE EEFDTEIPDE EAEKITTVQA AIDYINGH 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 18 S HA 0.000 nan 4.470 nan 0.000 0.000 18 S C 0.000 174.678 174.600 0.130 0.000 0.000 18 S CA 0.000 58.231 58.200 0.052 0.000 0.000 18 S CB 0.000 63.196 63.200 -0.006 0.000 0.000 19 H N -0.463 118.612 119.070 0.009 0.000 3.014 19 H HA 0.724 5.280 4.556 -0.000 0.000 0.337 19 H C -0.668 174.667 175.328 0.011 0.000 1.320 19 H CA -1.360 54.694 56.048 0.010 0.000 1.128 19 H CB 0.373 30.143 29.762 0.012 0.000 1.862 19 H HN 0.634 nan 8.280 nan 0.000 0.536 20 M N 1.235 120.894 119.600 0.098 0.000 2.250 20 M HA 0.143 4.623 4.480 -0.000 0.000 0.325 20 M C 0.026 176.373 176.300 0.078 0.000 1.084 20 M CA 0.112 55.439 55.300 0.045 0.000 1.161 20 M CB 0.602 33.240 32.600 0.063 0.000 1.481 20 M HN 0.738 nan 8.290 nan 0.000 0.449 21 S N 1.874 117.586 115.700 0.019 0.000 2.515 21 S HA 0.126 4.596 4.470 -0.000 0.000 0.285 21 S C 0.685 175.353 174.600 0.112 0.000 1.265 21 S CA -0.431 57.795 58.200 0.042 0.000 1.079 21 S CB -0.100 63.103 63.200 0.007 0.000 0.877 21 S HN 0.721 nan 8.310 nan 0.000 0.493 22 T N 1.142 115.793 114.554 0.162 0.000 2.816 22 T HA 0.397 4.747 4.350 -0.000 0.000 0.282 22 T C 1.626 176.427 174.700 0.168 0.000 0.993 22 T CA -0.846 61.345 62.100 0.152 0.000 0.994 22 T CB 0.304 69.254 68.868 0.138 0.000 1.025 22 T HN 0.431 nan 8.240 nan 0.000 0.529 23 I N 0.430 121.109 120.570 0.181 0.000 2.151 23 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 23 I C 2.851 179.099 176.117 0.218 0.000 1.080 23 I CA 2.201 63.653 61.300 0.253 0.000 1.339 23 I CB -0.534 37.556 38.000 0.149 0.000 1.039 23 I HN 0.923 nan 8.210 nan 0.000 0.409 24 E N 1.420 121.701 120.200 0.135 0.000 2.085 24 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 24 E C 1.991 178.670 176.600 0.131 0.000 0.994 24 E CA 1.594 58.062 56.400 0.113 0.000 0.801 24 E CB -0.019 29.727 29.700 0.077 0.000 0.743 24 E HN 0.500 nan 8.360 nan 0.000 0.453 25 E N -0.043 120.236 120.200 0.132 0.000 2.106 25 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 25 E C 2.311 178.979 176.600 0.115 0.000 0.984 25 E CA 0.883 57.351 56.400 0.113 0.000 0.806 25 E CB 0.005 29.770 29.700 0.109 0.000 0.750 25 E HN 0.210 nan 8.360 nan 0.000 0.458 26 R N 0.233 120.825 120.500 0.154 0.000 2.092 26 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 26 R C 2.401 178.832 176.300 0.218 0.000 1.119 26 R CA 0.898 57.083 56.100 0.141 0.000 0.970 26 R CB -0.204 30.162 30.300 0.109 0.000 0.864 26 R HN 0.029 nan 8.270 nan 0.000 0.440 27 V N 1.440 121.546 119.914 0.320 0.000 2.343 27 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 27 V C 1.990 178.197 176.094 0.189 0.000 1.051 27 V CA 1.769 64.241 62.300 0.286 0.000 1.036 27 V CB -0.339 31.614 31.823 0.217 0.000 0.654 27 V HN 0.300 nan 8.190 nan 0.000 0.451 28 K N 0.054 120.541 120.400 0.146 0.000 2.155 28 K HA -0.175 4.145 4.320 -0.000 0.000 0.203 28 K C 2.189 178.843 176.600 0.090 0.000 1.052 28 K CA 1.135 57.489 56.287 0.110 0.000 0.948 28 K CB -0.146 32.404 32.500 0.083 0.000 0.728 28 K HN 0.259 nan 8.250 nan 0.000 0.448 29 K N 1.822 122.270 120.400 0.080 0.000 2.032 29 K HA -0.106 4.213 4.320 -0.000 0.000 0.209 29 K C 1.783 178.415 176.600 0.053 0.000 1.048 29 K CA 1.285 57.604 56.287 0.053 0.000 0.927 29 K CB -0.203 32.318 32.500 0.034 0.000 0.712 29 K HN 0.040 nan 8.250 nan 0.000 0.441 30 I N 0.273 120.885 120.570 0.070 0.000 2.179 30 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 30 I C 2.157 178.316 176.117 0.070 0.000 1.088 30 I CA 1.330 62.668 61.300 0.063 0.000 1.357 30 I CB -0.224 37.826 38.000 0.084 0.000 1.051 30 I HN 0.167 nan 8.210 nan 0.000 0.409 31 I N 0.593 121.227 120.570 0.106 0.000 2.208 31 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 31 I C 2.660 178.832 176.117 0.091 0.000 1.097 31 I CA 1.687 63.064 61.300 0.128 0.000 1.363 31 I CB -0.904 37.223 38.000 0.211 0.000 1.051 31 I HN 0.270 nan 8.210 nan 0.000 0.413 32 G N 0.248 109.092 108.800 0.074 0.000 2.418 32 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 32 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 32 G C 1.542 176.465 174.900 0.039 0.000 1.158 32 G CA 0.669 45.800 45.100 0.052 0.000 0.771 32 G HN 0.420 nan 8.290 nan 0.000 0.545 33 E N -0.354 119.867 120.200 0.034 0.000 2.106 33 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 33 E C 2.464 179.076 176.600 0.021 0.000 0.984 33 E CA 1.093 57.506 56.400 0.022 0.000 0.806 33 E CB -0.056 29.654 29.700 0.015 0.000 0.750 33 E HN 0.463 nan 8.360 nan 0.000 0.458 34 Q N 0.767 120.583 119.800 0.026 0.000 2.083 34 Q HA -0.060 4.280 4.340 -0.000 0.000 0.198 34 Q C 1.574 177.589 176.000 0.024 0.000 0.969 34 Q CA 1.307 57.122 55.803 0.020 0.000 0.838 34 Q CB 0.174 28.921 28.738 0.016 0.000 0.900 34 Q HN 0.252 nan 8.270 nan 0.000 0.436 35 L N -1.377 119.868 121.223 0.038 0.000 2.693 35 L HA 0.418 4.758 4.340 -0.000 0.000 0.235 35 L C 0.940 177.830 176.870 0.032 0.000 1.127 35 L CA 0.183 55.047 54.840 0.041 0.000 0.914 35 L CB 0.212 42.310 42.059 0.065 0.000 1.193 35 L HN 0.425 nan 8.230 nan 0.000 0.502 36 G N 1.561 110.377 108.800 0.027 0.000 2.198 36 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 36 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 36 G C 0.215 175.128 174.900 0.022 0.000 1.025 36 G CA 0.417 45.529 45.100 0.021 0.000 0.769 36 G HN 0.282 nan 8.290 nan 0.000 0.507 37 V N -3.838 116.092 119.914 0.027 0.000 2.975 37 V HA 0.887 5.007 4.120 -0.000 0.000 0.318 37 V C 0.552 176.661 176.094 0.024 0.000 1.077 37 V CA -2.004 60.312 62.300 0.025 0.000 1.000 37 V CB 1.538 33.379 31.823 0.029 0.000 1.066 37 V HN 0.165 nan 8.190 nan 0.000 0.452 38 K N 1.371 121.783 120.400 0.020 0.000 2.401 38 K HA 0.161 4.481 4.320 -0.000 0.000 0.278 38 K C 0.991 177.604 176.600 0.023 0.000 1.018 38 K CA 0.325 56.623 56.287 0.018 0.000 0.981 38 K CB 0.482 32.990 32.500 0.014 0.000 0.933 38 K HN 0.838 nan 8.250 nan 0.000 0.477 39 Q N 1.836 121.651 119.800 0.025 0.000 2.508 39 Q HA -0.189 4.151 4.340 -0.000 0.000 0.214 39 Q C 0.115 176.133 176.000 0.030 0.000 0.979 39 Q CA 1.439 57.261 55.803 0.031 0.000 0.911 39 Q CB 0.280 29.036 28.738 0.030 0.000 0.969 39 Q HN 0.573 nan 8.270 nan 0.000 0.504 40 E N -0.782 119.432 120.200 0.023 0.000 2.489 40 E HA -0.010 4.340 4.350 -0.000 0.000 0.204 40 E C 0.942 177.550 176.600 0.014 0.000 1.006 40 E CA -0.109 56.303 56.400 0.020 0.000 0.936 40 E CB 0.453 30.163 29.700 0.018 0.000 1.002 40 E HN 0.267 nan 8.360 nan 0.000 0.488 41 E N 0.798 121.006 120.200 0.013 0.000 2.481 41 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 41 E C -0.286 176.316 176.600 0.004 0.000 1.047 41 E CA 0.124 56.529 56.400 0.008 0.000 0.867 41 E CB 0.624 30.330 29.700 0.009 0.000 0.858 41 E HN -0.047 nan 8.360 nan 0.000 0.513 42 V N 3.080 123.000 119.914 0.009 0.000 2.356 42 V HA 0.058 4.178 4.120 -0.000 0.000 0.258 42 V C 0.491 176.578 176.094 -0.011 0.000 1.065 42 V CA -0.114 62.187 62.300 0.002 0.000 0.935 42 V CB 0.241 32.081 31.823 0.027 0.000 1.061 42 V HN 0.192 nan 8.190 nan 0.000 0.484 43 T N 0.965 115.499 114.554 -0.032 0.000 2.913 43 T HA 0.254 4.604 4.350 -0.000 0.000 0.287 43 T C 1.030 175.694 174.700 -0.060 0.000 1.008 43 T CA -0.640 61.439 62.100 -0.036 0.000 1.067 43 T CB 1.036 69.882 68.868 -0.036 0.000 0.996 43 T HN 0.416 nan 8.240 nan 0.000 0.513 44 N N 1.340 120.014 118.700 -0.044 0.000 2.289 44 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 44 N C 1.352 176.813 175.510 -0.082 0.000 1.016 44 N CA 0.824 53.844 53.050 -0.051 0.000 0.872 44 N CB -0.294 38.178 38.487 -0.025 0.000 0.973 44 N HN 0.550 nan 8.380 nan 0.000 0.433 45 N N -0.020 118.634 118.700 -0.077 0.000 2.412 45 N HA 0.168 4.908 4.740 -0.000 0.000 0.184 45 N C -0.456 174.983 175.510 -0.119 0.000 1.101 45 N CA -0.011 52.990 53.050 -0.082 0.000 0.881 45 N CB 0.031 38.486 38.487 -0.053 0.000 0.969 45 N HN 0.165 nan 8.380 nan 0.000 0.459 46 A N 0.295 123.023 122.820 -0.152 0.000 2.488 46 A HA 0.223 4.543 4.320 -0.000 0.000 0.249 46 A C 0.589 177.994 177.584 -0.298 0.000 1.083 46 A CA -0.059 51.869 52.037 -0.182 0.000 0.768 46 A CB 0.098 19.000 19.000 -0.163 0.000 1.017 46 A HN 0.148 nan 8.150 nan 0.000 0.496 47 S N 1.933 117.509 115.700 -0.207 0.000 2.523 47 S HA 0.400 4.870 4.470 -0.000 0.000 0.275 47 S C 0.818 175.317 174.600 -0.170 0.000 1.281 47 S CA -0.493 57.588 58.200 -0.197 0.000 1.050 47 S CB -0.255 62.903 63.200 -0.070 0.000 0.937 47 S HN 0.469 nan 8.310 nan 0.000 0.492 48 F N 3.435 123.384 119.950 -0.003 0.000 2.095 48 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 48 F C 2.300 178.098 175.800 -0.003 0.000 1.104 48 F CA 1.264 59.263 58.000 -0.003 0.000 1.232 48 F CB -0.416 38.580 39.000 -0.007 0.000 0.987 48 F HN 0.457 nan 8.300 nan 0.000 0.475 49 V N -0.503 119.517 119.914 0.177 0.000 2.273 49 V HA -0.185 3.935 4.120 -0.000 0.000 0.242 49 V C 2.063 178.190 176.094 0.055 0.000 1.035 49 V CA 1.803 64.162 62.300 0.098 0.000 1.013 49 V CB -0.544 31.323 31.823 0.073 0.000 0.652 49 V HN 0.142 nan 8.190 nan 0.000 0.452 50 E N 0.450 120.671 120.200 0.035 0.000 2.016 50 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 50 E C 2.036 178.641 176.600 0.008 0.000 0.985 50 E CA 1.524 57.933 56.400 0.015 0.000 0.802 50 E CB -0.280 29.423 29.700 0.004 0.000 0.762 50 E HN 0.552 nan 8.360 nan 0.000 0.448 51 D N -0.171 120.225 120.400 -0.007 0.000 2.120 51 D HA -0.033 4.607 4.640 -0.000 0.000 0.202 51 D C 1.905 178.204 176.300 -0.002 0.000 0.972 51 D CA 0.821 54.812 54.000 -0.016 0.000 0.837 51 D CB 0.043 40.817 40.800 -0.044 0.000 0.989 51 D HN 0.137 nan 8.370 nan 0.000 0.469 52 L N -0.338 120.892 121.223 0.011 0.000 2.529 52 L HA 0.199 4.539 4.340 -0.000 0.000 0.223 52 L C 1.158 178.061 176.870 0.055 0.000 1.113 52 L CA 0.352 55.215 54.840 0.039 0.000 0.861 52 L CB 0.086 42.187 42.059 0.070 0.000 1.012 52 L HN 0.094 nan 8.230 nan 0.000 0.461 53 G N 1.020 109.852 108.800 0.053 0.000 2.212 53 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.255 53 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.255 53 G C 0.241 175.171 174.900 0.051 0.000 1.062 53 G CA 0.044 45.171 45.100 0.044 0.000 0.815 53 G HN 0.453 nan 8.290 nan 0.000 0.497 54 A N 0.445 123.311 122.820 0.075 0.000 2.404 54 A HA 0.589 4.909 4.320 -0.000 0.000 0.273 54 A C 0.740 178.345 177.584 0.035 0.000 1.144 54 A CA 0.462 52.536 52.037 0.061 0.000 0.806 54 A CB 0.322 19.375 19.000 0.088 0.000 1.080 54 A HN 0.912 nan 8.150 nan 0.000 0.509 55 D N 1.446 121.857 120.400 0.018 0.000 2.440 55 D HA 0.215 4.855 4.640 -0.000 0.000 0.269 55 D C 1.171 177.469 176.300 -0.003 0.000 1.249 55 D CA 0.173 54.178 54.000 0.008 0.000 1.055 55 D CB 0.118 40.921 40.800 0.005 0.000 1.104 55 D HN 0.344 nan 8.370 nan 0.000 0.561 56 S N -1.433 114.263 115.700 -0.006 0.000 2.607 56 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 56 S C 1.439 176.027 174.600 -0.021 0.000 0.969 56 S CA 0.012 58.204 58.200 -0.014 0.000 0.927 56 S CB -0.404 62.789 63.200 -0.011 0.000 0.772 56 S HN 0.455 nan 8.310 nan 0.000 0.533 57 L N 1.403 122.615 121.223 -0.019 0.000 2.362 57 L HA 0.295 4.635 4.340 -0.000 0.000 0.204 57 L C 1.498 178.350 176.870 -0.031 0.000 1.060 57 L CA 1.294 56.120 54.840 -0.023 0.000 0.827 57 L CB -0.472 41.577 42.059 -0.016 0.000 1.027 57 L HN -0.038 nan 8.230 nan 0.000 0.474 58 D N -0.115 120.270 120.400 -0.026 0.000 2.133 58 D HA -0.233 4.407 4.640 -0.000 0.000 0.192 58 D C 2.077 178.336 176.300 -0.069 0.000 1.001 58 D CA 2.301 56.282 54.000 -0.032 0.000 0.844 58 D CB -0.394 40.399 40.800 -0.011 0.000 0.944 58 D HN 0.554 nan 8.370 nan 0.000 0.447 59 T N -1.361 113.145 114.554 -0.081 0.000 2.821 59 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 59 T C 2.228 176.846 174.700 -0.138 0.000 1.046 59 T CA 0.974 62.987 62.100 -0.144 0.000 1.139 59 T CB -0.685 68.111 68.868 -0.119 0.000 0.871 59 T HN -0.013 nan 8.240 nan 0.000 0.454 60 V N 2.098 121.958 119.914 -0.090 0.000 2.295 60 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 60 V C 2.798 178.849 176.094 -0.073 0.000 1.049 60 V CA 2.014 64.268 62.300 -0.077 0.000 1.024 60 V CB -0.675 31.116 31.823 -0.052 0.000 0.648 60 V HN 0.575 nan 8.190 nan 0.000 0.447 61 E N -0.209 119.954 120.200 -0.063 0.000 2.204 61 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 61 E C 2.248 178.812 176.600 -0.060 0.000 0.989 61 E CA 0.848 57.218 56.400 -0.050 0.000 0.824 61 E CB -0.125 29.553 29.700 -0.035 0.000 0.756 61 E HN 0.504 nan 8.360 nan 0.000 0.477 62 L N 0.510 121.675 121.223 -0.096 0.000 2.017 62 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 62 L C 2.453 179.254 176.870 -0.115 0.000 1.073 62 L CA 0.865 55.630 54.840 -0.126 0.000 0.745 62 L CB -0.293 41.615 42.059 -0.252 0.000 0.894 62 L HN 0.047 nan 8.230 nan 0.000 0.432 63 V N -0.400 119.433 119.914 -0.135 0.000 2.343 63 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 63 V C 2.472 178.535 176.094 -0.052 0.000 1.051 63 V CA 1.858 64.091 62.300 -0.111 0.000 1.036 63 V CB -0.442 31.302 31.823 -0.131 0.000 0.654 63 V HN 0.396 nan 8.190 nan 0.000 0.451 64 M N 0.021 119.594 119.600 -0.045 0.000 2.108 64 M HA -0.188 4.292 4.480 -0.000 0.000 0.261 64 M C 2.402 178.701 176.300 -0.003 0.000 1.066 64 M CA 2.250 57.537 55.300 -0.021 0.000 1.107 64 M CB -0.662 31.924 32.600 -0.024 0.000 1.356 64 M HN 0.416 nan 8.290 nan 0.000 0.406 65 A N 0.402 123.219 122.820 -0.005 0.000 1.930 65 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 65 A C 2.117 179.731 177.584 0.050 0.000 1.175 65 A CA 1.275 53.318 52.037 0.009 0.000 0.627 65 A CB -0.791 18.211 19.000 0.003 0.000 0.815 65 A HN 0.441 nan 8.150 nan 0.000 0.443 66 L N -0.830 120.445 121.223 0.087 0.000 2.072 66 L HA -0.161 4.179 4.340 -0.000 0.000 0.205 66 L C 2.589 179.615 176.870 0.259 0.000 1.079 66 L CA 1.387 56.366 54.840 0.231 0.000 0.752 66 L CB -0.532 41.626 42.059 0.165 0.000 0.906 66 L HN 0.450 nan 8.230 nan 0.000 0.436 67 E N -0.175 120.100 120.200 0.126 0.000 2.085 67 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 67 E C 2.059 178.717 176.600 0.095 0.000 0.994 67 E CA 1.372 57.837 56.400 0.108 0.000 0.801 67 E CB -0.010 29.717 29.700 0.046 0.000 0.743 67 E HN 0.454 nan 8.360 nan 0.000 0.453 68 E N 0.593 120.825 120.200 0.053 0.000 2.028 68 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 68 E C 2.062 178.649 176.600 -0.022 0.000 0.988 68 E CA 1.085 57.494 56.400 0.014 0.000 0.799 68 E CB 0.100 29.796 29.700 -0.006 0.000 0.755 68 E HN 0.029 nan 8.360 nan 0.000 0.447 69 E N -0.152 120.007 120.200 -0.068 0.000 2.118 69 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 69 E C 1.039 177.383 176.600 -0.428 0.000 0.992 69 E CA 1.417 57.641 56.400 -0.293 0.000 0.804 69 E CB -0.199 29.234 29.700 -0.444 0.000 0.741 69 E HN 0.285 nan 8.360 nan 0.000 0.458 70 F N 0.012 119.980 119.950 0.030 0.000 2.653 70 F HA 0.243 4.770 4.527 -0.000 0.000 0.304 70 F C 0.203 176.025 175.800 0.037 0.000 1.092 70 F CA -0.019 58.004 58.000 0.039 0.000 1.279 70 F CB 0.415 39.448 39.000 0.056 0.000 1.044 70 F HN -0.162 nan 8.300 nan 0.000 0.564 71 D N 1.750 122.231 120.400 0.134 0.000 2.737 71 D HA -0.216 4.424 4.640 -0.000 0.000 0.238 71 D C -0.100 176.266 176.300 0.111 0.000 1.157 71 D CA 1.073 55.129 54.000 0.092 0.000 0.694 71 D CB -0.681 40.157 40.800 0.063 0.000 1.021 71 D HN 0.289 nan 8.370 nan 0.000 0.420 72 T N 0.010 114.640 114.554 0.126 0.000 2.864 72 T HA 0.570 4.920 4.350 -0.000 0.000 0.299 72 T C -1.303 173.454 174.700 0.095 0.000 1.166 72 T CA -0.624 61.548 62.100 0.120 0.000 1.007 72 T CB 1.346 70.308 68.868 0.157 0.000 1.219 72 T HN 0.066 nan 8.240 nan 0.000 0.506 73 E N 2.130 122.382 120.200 0.086 0.000 2.185 73 E HA 0.447 4.797 4.350 -0.000 0.000 0.261 73 E C -0.811 175.827 176.600 0.064 0.000 0.879 73 E CA -0.449 55.987 56.400 0.058 0.000 0.756 73 E CB 1.568 31.295 29.700 0.044 0.000 1.152 73 E HN 0.479 nan 8.360 nan 0.000 0.416 74 I N 4.566 125.144 120.570 0.013 0.000 2.312 74 I HA 0.278 4.447 4.170 -0.000 0.000 0.290 74 I C -2.109 173.965 176.117 -0.071 0.000 1.008 74 I CA -2.185 59.077 61.300 -0.063 0.000 1.226 74 I CB 0.586 38.436 38.000 -0.251 0.000 1.371 74 I HN 0.207 nan 8.210 nan 0.000 0.468 75 P HA 0.071 nan 4.420 nan 0.000 0.269 75 P C -0.063 177.195 177.300 -0.070 0.000 1.209 75 P CA -0.139 62.939 63.100 -0.036 0.000 0.776 75 P CB 0.656 32.354 31.700 -0.003 0.000 0.876 76 D N 0.874 121.242 120.400 -0.053 0.000 2.149 76 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 76 D C 1.440 177.703 176.300 -0.061 0.000 0.990 76 D CA 1.435 55.399 54.000 -0.059 0.000 0.839 76 D CB -0.188 40.588 40.800 -0.040 0.000 0.948 76 D HN 0.582 nan 8.370 nan 0.000 0.460 77 E N 0.347 120.521 120.200 -0.043 0.000 2.150 77 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 77 E C 1.831 178.404 176.600 -0.045 0.000 0.985 77 E CA 0.661 57.043 56.400 -0.031 0.000 0.814 77 E CB 0.033 29.727 29.700 -0.010 0.000 0.752 77 E HN 0.351 nan 8.360 nan 0.000 0.466 78 E N 0.586 120.742 120.200 -0.074 0.000 2.112 78 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 78 E C 2.109 178.581 176.600 -0.212 0.000 0.979 78 E CA 0.738 57.064 56.400 -0.122 0.000 0.814 78 E CB -0.059 29.547 29.700 -0.156 0.000 0.762 78 E HN 0.194 nan 8.360 nan 0.000 0.460 79 A N 1.582 124.267 122.820 -0.224 0.000 1.972 79 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 79 A C 1.977 179.483 177.584 -0.130 0.000 1.169 79 A CA 1.318 53.225 52.037 -0.217 0.000 0.635 79 A CB -0.413 18.474 19.000 -0.189 0.000 0.810 79 A HN 0.177 nan 8.150 nan 0.000 0.446 80 E N -0.159 119.987 120.200 -0.089 0.000 2.153 80 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 80 E C 1.913 178.495 176.600 -0.030 0.000 0.988 80 E CA 1.253 57.623 56.400 -0.050 0.000 0.811 80 E CB -0.098 29.580 29.700 -0.035 0.000 0.746 80 E HN 0.614 nan 8.360 nan 0.000 0.466 81 K N 0.345 120.723 120.400 -0.036 0.000 2.148 81 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 81 K C 0.634 177.239 176.600 0.008 0.000 1.050 81 K CA 0.521 56.803 56.287 -0.008 0.000 0.942 81 K CB 0.043 32.543 32.500 -0.001 0.000 0.724 81 K HN 0.103 nan 8.250 nan 0.000 0.446 82 I N 2.254 122.819 120.570 -0.010 0.000 2.363 82 I HA -0.047 4.123 4.170 -0.000 0.000 0.292 82 I C 1.127 177.322 176.117 0.130 0.000 1.075 82 I CA 0.072 61.401 61.300 0.048 0.000 1.333 82 I CB 1.089 39.090 38.000 0.000 0.000 1.415 82 I HN 0.189 nan 8.210 nan 0.000 0.502 83 T N -0.574 114.075 114.554 0.159 0.000 2.959 83 T HA 0.181 4.531 4.350 -0.000 0.000 0.254 83 T C 0.676 175.462 174.700 0.144 0.000 1.003 83 T CA -0.014 62.201 62.100 0.192 0.000 0.950 83 T CB 0.346 69.264 68.868 0.083 0.000 1.090 83 T HN 0.440 nan 8.240 nan 0.000 0.503 84 T N 1.250 115.821 114.554 0.029 0.000 2.924 84 T HA 0.517 4.867 4.350 -0.000 0.000 0.291 84 T C 1.356 175.865 174.700 -0.318 0.000 1.045 84 T CA -0.580 61.366 62.100 -0.257 0.000 1.015 84 T CB 2.278 71.070 68.868 -0.126 0.000 1.103 84 T HN -0.142 nan 8.240 nan 0.000 0.496 85 V N 1.484 121.062 119.914 -0.560 0.000 2.324 85 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 85 V C 2.701 178.779 176.094 -0.025 0.000 1.060 85 V CA 1.910 64.056 62.300 -0.258 0.000 1.042 85 V CB -0.622 31.066 31.823 -0.224 0.000 0.650 85 V HN 0.776 nan 8.190 nan 0.000 0.450 86 Q N 0.541 120.311 119.800 -0.049 0.000 2.084 86 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 86 Q C 2.154 178.175 176.000 0.035 0.000 0.978 86 Q CA 2.135 57.937 55.803 -0.003 0.000 0.844 86 Q CB -0.668 28.060 28.738 -0.016 0.000 0.898 86 Q HN 0.605 nan 8.270 nan 0.000 0.426 87 A N 0.115 122.964 122.820 0.047 0.000 1.933 87 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 87 A C 2.255 179.912 177.584 0.123 0.000 1.175 87 A CA 1.885 53.973 52.037 0.085 0.000 0.628 87 A CB -1.082 17.969 19.000 0.085 0.000 0.814 87 A HN 0.511 nan 8.150 nan 0.000 0.444 88 A N -0.068 122.843 122.820 0.151 0.000 1.898 88 A HA -0.032 4.287 4.320 -0.000 0.000 0.216 88 A C 2.102 179.736 177.584 0.082 0.000 1.181 88 A CA 1.415 53.536 52.037 0.140 0.000 0.620 88 A CB -0.579 18.561 19.000 0.232 0.000 0.819 88 A HN 0.482 nan 8.150 nan 0.000 0.442 89 I N 0.085 120.692 120.570 0.062 0.000 2.226 89 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 89 I C 1.809 177.934 176.117 0.013 0.000 1.100 89 I CA 1.543 62.849 61.300 0.010 0.000 1.374 89 I CB -0.467 37.547 38.000 0.023 0.000 1.057 89 I HN 0.238 nan 8.210 nan 0.000 0.413 90 D N -0.055 120.376 120.400 0.052 0.000 2.117 90 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 90 D C 1.924 178.282 176.300 0.096 0.000 0.987 90 D CA 1.315 55.350 54.000 0.059 0.000 0.829 90 D CB -0.387 40.454 40.800 0.068 0.000 0.961 90 D HN 0.379 nan 8.370 nan 0.000 0.460 91 Y N 1.038 121.351 120.300 0.022 0.000 2.163 91 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 91 Y C 2.171 178.115 175.900 0.074 0.000 1.136 91 Y CA 1.252 59.383 58.100 0.052 0.000 1.147 91 Y CB -0.262 38.152 38.460 -0.075 0.000 0.987 91 Y HN -0.115 nan 8.280 nan 0.000 0.509 92 I N 0.355 120.936 120.570 0.019 0.000 2.226 92 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 92 I C 2.059 178.097 176.117 -0.132 0.000 1.100 92 I CA 1.352 62.550 61.300 -0.170 0.000 1.374 92 I CB -0.493 37.198 38.000 -0.514 0.000 1.057 92 I HN 0.285 nan 8.210 nan 0.000 0.413 93 N N 0.919 119.566 118.700 -0.087 0.000 2.166 93 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 93 N C 1.834 177.295 175.510 -0.082 0.000 1.019 93 N CA 1.622 54.635 53.050 -0.061 0.000 0.856 93 N CB -0.530 37.935 38.487 -0.036 0.000 0.993 93 N HN 0.423 nan 8.380 nan 0.000 0.426 94 G N -0.964 107.780 108.800 -0.093 0.000 2.744 94 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.211 94 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.211 94 G C 0.068 174.646 174.900 -0.537 0.000 1.143 94 G CA 0.522 45.472 45.100 -0.249 0.000 0.788 94 G HN 0.368 nan 8.290 nan 0.000 0.534 95 H N 0.000 118.901 119.070 -0.282 0.000 2.539 95 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 95 H CA 0.000 55.885 56.048 -0.272 0.000 1.023 95 H CB 0.000 29.461 29.762 -0.502 0.000 1.292 95 H HN 0.000 nan 8.280 nan 0.000 0.496