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 3iq5_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMAAAAADA WSATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFWILIG QIHDALHLAN EGKVKEAQAA AEQLKCTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 D N 0.988 121.404 120.400 0.027 0.000 2.362 2 D HA 0.257 4.911 4.640 0.023 0.000 0.238 2 D C 1.314 177.646 176.300 0.053 0.000 1.212 2 D CA -0.104 53.919 54.000 0.037 0.000 0.902 2 D CB 0.483 41.305 40.800 0.036 0.000 1.180 2 D HN 0.437 nan 8.370 nan 0.000 0.445 3 L N 1.268 122.537 121.223 0.076 0.000 1.971 3 L HA -0.214 4.140 4.340 0.023 0.000 0.215 3 L C 2.195 179.134 176.870 0.114 0.000 1.072 3 L CA 1.714 56.625 54.840 0.119 0.000 0.758 3 L CB -0.478 41.685 42.059 0.175 0.000 0.889 3 L HN 0.650 nan 8.230 nan 0.000 0.433 4 E N -0.391 119.863 120.200 0.091 0.000 2.130 4 E HA -0.255 4.109 4.350 0.023 0.000 0.196 4 E C 1.714 178.352 176.600 0.063 0.000 0.998 4 E CA 1.429 57.874 56.400 0.075 0.000 0.806 4 E CB -0.140 29.592 29.700 0.053 0.000 0.738 4 E HN 0.595 nan 8.360 nan 0.000 0.459 5 D N 0.540 120.972 120.400 0.053 0.000 2.097 5 D HA -0.103 4.551 4.640 0.023 0.000 0.197 5 D C 1.707 178.037 176.300 0.049 0.000 0.984 5 D CA 0.709 54.735 54.000 0.043 0.000 0.826 5 D CB -0.223 40.597 40.800 0.034 0.000 0.973 5 D HN 0.138 nan 8.370 nan 0.000 0.460 6 N N 0.704 119.438 118.700 0.055 0.000 2.084 6 N HA -0.095 4.659 4.740 0.023 0.000 0.190 6 N C 1.947 177.508 175.510 0.085 0.000 1.030 6 N CA 0.706 53.791 53.050 0.057 0.000 0.849 6 N CB -0.270 38.243 38.487 0.043 0.000 1.012 6 N HN 0.140 nan 8.380 nan 0.000 0.423 7 M N 1.351 121.019 119.600 0.114 0.000 2.106 7 M HA -0.160 4.334 4.480 0.023 0.000 0.259 7 M C 2.125 178.482 176.300 0.095 0.000 1.068 7 M CA 1.236 56.617 55.300 0.136 0.000 1.100 7 M CB -1.118 31.572 32.600 0.150 0.000 1.351 7 M HN 0.303 nan 8.290 nan 0.000 0.404 8 E N -0.475 119.767 120.200 0.070 0.000 2.077 8 E HA -0.174 4.190 4.350 0.023 0.000 0.193 8 E C 1.693 178.321 176.600 0.047 0.000 0.989 8 E CA 1.990 58.421 56.400 0.052 0.000 0.800 8 E CB 0.074 29.798 29.700 0.040 0.000 0.746 8 E HN 0.437 nan 8.360 nan 0.000 0.452 9 T N 1.578 116.160 114.554 0.047 0.000 2.708 9 T HA -0.131 4.233 4.350 0.023 0.000 0.266 9 T C 1.722 176.447 174.700 0.041 0.000 1.037 9 T CA 0.966 63.090 62.100 0.039 0.000 1.146 9 T CB -0.143 68.746 68.868 0.036 0.000 0.865 9 T HN 0.075 nan 8.240 nan 0.000 0.435 10 L N 2.250 123.506 121.223 0.055 0.000 1.989 10 L HA -0.075 4.279 4.340 0.023 0.000 0.211 10 L C 2.421 179.318 176.870 0.046 0.000 1.071 10 L CA 1.585 56.457 54.840 0.053 0.000 0.749 10 L CB -1.512 40.593 42.059 0.077 0.000 0.890 10 L HN 0.314 nan 8.230 nan 0.000 0.431 11 N N -0.302 118.432 118.700 0.058 0.000 2.223 11 N HA -0.185 4.569 4.740 0.023 0.000 0.185 11 N C 1.308 176.838 175.510 0.034 0.000 1.016 11 N CA 1.285 54.365 53.050 0.051 0.000 0.863 11 N CB 0.159 38.683 38.487 0.061 0.000 0.983 11 N HN 0.366 nan 8.380 nan 0.000 0.429 12 D N 0.441 120.860 120.400 0.031 0.000 2.107 12 D HA -0.045 4.609 4.640 0.023 0.000 0.204 12 D C 1.380 177.691 176.300 0.017 0.000 0.978 12 D CA 0.887 54.901 54.000 0.023 0.000 0.852 12 D CB -0.733 40.079 40.800 0.021 0.000 1.008 12 D HN 0.261 nan 8.370 nan 0.000 0.458 13 N N 0.567 119.278 118.700 0.018 0.000 2.417 13 N HA -0.138 4.616 4.740 0.023 0.000 0.187 13 N C 1.539 177.054 175.510 0.009 0.000 1.027 13 N CA 0.234 53.292 53.050 0.013 0.000 0.891 13 N CB -0.110 38.385 38.487 0.014 0.000 0.956 13 N HN 0.053 nan 8.380 nan 0.000 0.442 14 L N 0.690 121.920 121.223 0.011 0.000 2.156 14 L HA -0.033 4.321 4.340 0.023 0.000 0.208 14 L C 1.641 178.514 176.870 0.005 0.000 1.095 14 L CA 1.552 56.395 54.840 0.006 0.000 0.770 14 L CB -0.178 41.887 42.059 0.009 0.000 0.914 14 L HN -0.039 nan 8.230 nan 0.000 0.439 15 K N -0.635 119.770 120.400 0.008 0.000 2.025 15 K HA -0.031 4.303 4.320 0.023 0.000 0.207 15 K C 2.105 178.707 176.600 0.003 0.000 1.049 15 K CA 1.500 57.791 56.287 0.006 0.000 0.933 15 K CB -1.047 31.459 32.500 0.009 0.000 0.714 15 K HN 0.239 nan 8.250 nan 0.000 0.438 16 V N 2.467 122.383 119.914 0.004 0.000 2.219 16 V HA -0.279 3.855 4.120 0.023 0.000 0.248 16 V C 2.465 178.559 176.094 -0.001 0.000 1.053 16 V CA 1.950 64.251 62.300 0.002 0.000 1.009 16 V CB -0.611 31.214 31.823 0.003 0.000 0.636 16 V HN 0.183 nan 8.190 nan 0.000 0.445 17 I N -0.123 120.446 120.570 -0.002 0.000 2.185 17 I HA -0.341 3.843 4.170 0.023 0.000 0.246 17 I C 2.594 178.707 176.117 -0.007 0.000 1.088 17 I CA 2.259 63.556 61.300 -0.006 0.000 1.347 17 I CB -0.467 37.528 38.000 -0.007 0.000 1.041 17 I HN 0.432 nan 8.210 nan 0.000 0.415 18 E N 0.821 121.018 120.200 -0.005 0.000 2.268 18 E HA -0.174 4.190 4.350 0.023 0.000 0.195 18 E C 1.728 178.325 176.600 -0.005 0.000 0.995 18 E CA 0.954 57.350 56.400 -0.006 0.000 0.836 18 E CB 0.214 29.911 29.700 -0.004 0.000 0.763 18 E HN 0.345 nan 8.360 nan 0.000 0.491 19 K N -0.525 119.873 120.400 -0.004 0.000 2.387 19 K HA 0.256 4.590 4.320 0.023 0.000 0.203 19 K C -0.032 176.565 176.600 -0.004 0.000 1.030 19 K CA -0.183 56.102 56.287 -0.003 0.000 1.099 19 K CB 1.085 33.584 32.500 -0.001 0.000 0.863 19 K HN 0.025 nan 8.250 nan 0.000 0.529 20 A N 0.977 123.794 122.820 -0.005 0.000 2.262 20 A HA 0.129 4.463 4.320 0.023 0.000 0.273 20 A C 0.164 177.744 177.584 -0.007 0.000 1.202 20 A CA 0.195 52.229 52.037 -0.006 0.000 0.811 20 A CB 0.318 19.314 19.000 -0.007 0.000 1.159 20 A HN 0.097 nan 8.150 nan 0.000 0.505 21 D N -2.417 117.978 120.400 -0.008 0.000 2.412 21 D HA 0.040 4.694 4.640 0.023 0.000 0.298 21 D C 1.013 177.307 176.300 -0.011 0.000 1.136 21 D CA 0.818 54.813 54.000 -0.009 0.000 0.988 21 D CB -0.439 40.357 40.800 -0.007 0.000 1.712 21 D HN 0.778 nan 8.370 nan 0.000 0.503 22 N N 0.625 119.318 118.700 -0.010 0.000 2.216 22 N HA 0.287 5.041 4.740 0.023 0.000 0.261 22 N C 0.923 176.424 175.510 -0.015 0.000 1.300 22 N CA 0.451 53.494 53.050 -0.012 0.000 0.938 22 N CB 0.406 38.887 38.487 -0.010 0.000 1.042 22 N HN 0.016 nan 8.380 nan 0.000 0.438 23 A N -2.108 120.703 122.820 -0.016 0.000 2.167 23 A HA 0.553 4.887 4.320 0.023 0.000 0.184 23 A C 1.783 179.357 177.584 -0.017 0.000 1.675 23 A CA 0.433 52.458 52.037 -0.020 0.000 1.215 23 A CB -0.668 18.317 19.000 -0.024 0.000 1.427 23 A HN 0.584 nan 8.150 nan 0.000 0.457 24 A N 0.442 123.254 122.820 -0.014 0.000 1.877 24 A HA -0.199 4.135 4.320 0.023 0.000 0.216 24 A C 1.996 179.574 177.584 -0.010 0.000 1.186 24 A CA 1.847 53.877 52.037 -0.012 0.000 0.620 24 A CB -0.650 18.344 19.000 -0.009 0.000 0.822 24 A HN 0.566 nan 8.150 nan 0.000 0.443 25 Q N -0.492 119.303 119.800 -0.008 0.000 2.170 25 Q HA -0.114 4.240 4.340 0.023 0.000 0.203 25 Q C 2.140 178.136 176.000 -0.007 0.000 0.976 25 Q CA 1.620 57.420 55.803 -0.006 0.000 0.858 25 Q CB -0.315 28.420 28.738 -0.005 0.000 0.907 25 Q HN 0.553 nan 8.270 nan 0.000 0.433 26 V N 0.929 120.837 119.914 -0.010 0.000 2.283 26 V HA -0.210 3.924 4.120 0.023 0.000 0.243 26 V C 2.050 178.138 176.094 -0.011 0.000 1.039 26 V CA 1.569 63.862 62.300 -0.011 0.000 1.016 26 V CB -0.430 31.384 31.823 -0.016 0.000 0.650 26 V HN 0.238 nan 8.190 nan 0.000 0.449 27 K N -0.083 120.308 120.400 -0.014 0.000 2.152 27 K HA -0.244 4.090 4.320 0.023 0.000 0.206 27 K C 1.934 178.528 176.600 -0.010 0.000 1.048 27 K CA 1.795 58.073 56.287 -0.015 0.000 0.933 27 K CB -0.246 32.242 32.500 -0.019 0.000 0.721 27 K HN 0.470 nan 8.250 nan 0.000 0.447 28 D N 0.117 120.513 120.400 -0.007 0.000 2.213 28 D HA -0.021 4.633 4.640 0.023 0.000 0.205 28 D C 1.584 177.884 176.300 0.001 0.000 0.961 28 D CA 0.942 54.941 54.000 -0.003 0.000 0.853 28 D CB 0.177 40.975 40.800 -0.003 0.000 0.967 28 D HN 0.131 nan 8.370 nan 0.000 0.496 29 A N 0.063 122.883 122.820 0.001 0.000 1.970 29 A HA 0.070 4.404 4.320 0.023 0.000 0.216 29 A C 2.384 179.972 177.584 0.007 0.000 1.170 29 A CA 0.506 52.546 52.037 0.004 0.000 0.645 29 A CB -0.551 18.451 19.000 0.003 0.000 0.816 29 A HN 0.321 nan 8.150 nan 0.000 0.447 30 L N 0.038 121.264 121.223 0.005 0.000 2.072 30 L HA -0.141 4.213 4.340 0.023 0.000 0.205 30 L C 3.026 179.908 176.870 0.020 0.000 1.079 30 L CA 1.763 56.609 54.840 0.011 0.000 0.752 30 L CB -0.749 41.314 42.059 0.007 0.000 0.906 30 L HN 0.630 nan 8.230 nan 0.000 0.436 31 T N -2.775 111.786 114.554 0.010 0.000 2.788 31 T HA -0.221 4.143 4.350 0.023 0.000 0.268 31 T C 1.809 176.522 174.700 0.022 0.000 1.044 31 T CA 1.067 63.174 62.100 0.011 0.000 1.139 31 T CB -0.232 68.636 68.868 -0.001 0.000 0.867 31 T HN 0.259 nan 8.240 nan 0.000 0.454 32 K N 0.514 120.925 120.400 0.018 0.000 2.155 32 K HA 0.153 4.487 4.320 0.023 0.000 0.203 32 K C 2.472 179.088 176.600 0.026 0.000 1.052 32 K CA 1.231 57.530 56.287 0.021 0.000 0.948 32 K CB -0.266 32.244 32.500 0.017 0.000 0.728 32 K HN 0.406 nan 8.250 nan 0.000 0.448 33 M N 0.213 119.829 119.600 0.026 0.000 2.175 33 M HA -0.097 4.397 4.480 0.023 0.000 0.264 33 M C 2.432 178.750 176.300 0.031 0.000 1.063 33 M CA 1.304 56.620 55.300 0.026 0.000 1.119 33 M CB -0.322 32.289 32.600 0.017 0.000 1.377 33 M HN 0.165 nan 8.290 nan 0.000 0.415 34 A N 0.686 123.536 122.820 0.050 0.000 1.902 34 A HA -0.084 4.250 4.320 0.023 0.000 0.217 34 A C 2.385 180.011 177.584 0.071 0.000 1.181 34 A CA 2.004 54.092 52.037 0.086 0.000 0.623 34 A CB -0.910 18.194 19.000 0.174 0.000 0.818 34 A HN 0.486 nan 8.150 nan 0.000 0.443 35 A N -0.062 122.792 122.820 0.057 0.000 1.858 35 A HA 0.130 4.464 4.320 0.023 0.000 0.216 35 A C 2.566 180.169 177.584 0.032 0.000 1.190 35 A CA 2.374 54.439 52.037 0.048 0.000 0.617 35 A CB -1.231 17.791 19.000 0.036 0.000 0.827 35 A HN 1.132 nan 8.150 nan 0.000 0.443 36 A N -0.217 122.618 122.820 0.024 0.000 1.883 36 A HA 0.097 4.431 4.320 0.023 0.000 0.217 36 A C 2.531 180.104 177.584 -0.019 0.000 1.186 36 A CA 2.442 54.487 52.037 0.013 0.000 0.624 36 A CB -1.119 17.900 19.000 0.031 0.000 0.822 36 A HN 1.145 nan 8.150 nan 0.000 0.444 37 A N -0.245 122.571 122.820 -0.008 0.000 1.902 37 A HA 0.152 4.486 4.320 0.023 0.000 0.217 37 A C 2.519 180.032 177.584 -0.118 0.000 1.181 37 A CA 2.165 54.174 52.037 -0.046 0.000 0.623 37 A CB -1.049 17.942 19.000 -0.015 0.000 0.818 37 A HN 1.112 nan 8.150 nan 0.000 0.443 38 A N -0.211 122.608 122.820 -0.003 0.000 1.902 38 A HA -0.208 4.126 4.320 0.023 0.000 0.217 38 A C 1.903 179.549 177.584 0.104 0.000 1.181 38 A CA 2.194 54.315 52.037 0.140 0.000 0.623 38 A CB -0.617 18.482 19.000 0.163 0.000 0.818 38 A HN 0.515 nan 8.150 nan 0.000 0.443 39 D N -0.172 120.233 120.400 0.008 0.000 2.084 39 D HA -0.022 4.632 4.640 0.023 0.000 0.196 39 D C 2.115 178.353 176.300 -0.103 0.000 0.985 39 D CA 1.677 55.665 54.000 -0.020 0.000 0.826 39 D CB -0.324 40.468 40.800 -0.014 0.000 0.978 39 D HN 0.304 nan 8.370 nan 0.000 0.456 40 A N 0.194 122.861 122.820 -0.256 0.000 1.978 40 A HA -0.182 4.152 4.320 0.023 0.000 0.220 40 A C 2.111 179.199 177.584 -0.826 0.000 1.170 40 A CA 1.366 53.089 52.037 -0.522 0.000 0.636 40 A CB -1.371 17.220 19.000 -0.681 0.000 0.810 40 A HN 0.523 nan 8.150 nan 0.000 0.448 41 W N 1.852 122.557 121.300 -0.992 0.000 2.274 41 W HA -0.304 4.378 4.660 0.036 0.000 0.314 41 W C 2.371 178.781 176.519 -0.182 0.000 1.254 41 W CA 2.359 59.364 57.345 -0.566 0.000 1.265 41 W CB -0.794 28.545 29.460 -0.201 0.000 1.141 41 W HN 0.517 nan 8.180 nan 0.000 0.505 42 S N -0.894 114.840 115.700 0.057 0.000 2.556 42 S HA 0.509 4.993 4.470 0.023 0.000 0.216 42 S C 0.774 175.428 174.600 0.090 0.000 0.970 42 S CA 0.084 58.308 58.200 0.040 0.000 0.912 42 S CB -0.450 62.722 63.200 -0.047 0.000 0.790 42 S HN 0.244 nan 8.310 nan 0.000 0.504 43 A N 1.401 124.295 122.820 0.123 0.000 2.346 43 A HA 0.580 4.914 4.320 0.023 0.000 0.252 43 A C 0.296 178.010 177.584 0.216 0.000 1.089 43 A CA -0.167 51.965 52.037 0.157 0.000 0.797 43 A CB 0.078 19.179 19.000 0.169 0.000 1.047 43 A HN 0.346 nan 8.150 nan 0.000 0.494 44 T N 3.208 117.814 114.554 0.086 0.000 2.797 44 T HA 0.593 4.957 4.350 0.023 0.000 0.279 44 T C -2.567 172.067 174.700 -0.110 0.000 0.991 44 T CA -0.724 61.351 62.100 -0.042 0.000 0.979 44 T CB 1.394 70.235 68.868 -0.043 0.000 0.943 44 T HN 0.609 nan 8.240 nan 0.000 0.444 45 P HA 0.344 nan 4.420 nan 0.000 0.286 45 P C -2.384 174.822 177.300 -0.157 0.000 1.261 45 P CA -1.920 61.021 63.100 -0.266 0.000 0.821 45 P CB 1.415 32.755 31.700 -0.598 0.000 1.013 46 P HA -0.217 nan 4.420 nan 0.000 0.218 46 P C 1.336 178.613 177.300 -0.039 0.000 1.165 46 P CA 2.264 65.345 63.100 -0.032 0.000 0.922 46 P CB -0.114 31.585 31.700 -0.001 0.000 0.794 47 K N -1.111 119.272 120.400 -0.028 0.000 2.360 47 K HA -0.047 4.287 4.320 0.023 0.000 0.201 47 K C 1.545 178.123 176.600 -0.036 0.000 1.046 47 K CA 0.844 57.128 56.287 -0.005 0.000 0.945 47 K CB -0.324 32.209 32.500 0.054 0.000 0.750 47 K HN 0.256 nan 8.250 nan 0.000 0.464 48 L N -0.177 120.978 121.223 -0.114 0.000 2.693 48 L HA 0.089 4.443 4.340 0.023 0.000 0.235 48 L C 1.334 178.141 176.870 -0.104 0.000 1.127 48 L CA 0.000 54.756 54.840 -0.140 0.000 0.914 48 L CB 0.090 41.973 42.059 -0.293 0.000 1.193 48 L HN 0.098 nan 8.230 nan 0.000 0.502 49 E N 1.248 121.399 120.200 -0.082 0.000 2.273 49 E HA -0.249 4.115 4.350 0.023 0.000 0.198 49 E C 1.084 177.662 176.600 -0.036 0.000 1.002 49 E CA 1.550 57.918 56.400 -0.053 0.000 0.828 49 E CB 0.035 29.713 29.700 -0.036 0.000 0.747 49 E HN 0.629 nan 8.360 nan 0.000 0.491 50 D N 0.045 120.426 120.400 -0.031 0.000 2.354 50 D HA -0.030 4.624 4.640 0.023 0.000 0.209 50 D C 0.523 176.812 176.300 -0.018 0.000 1.015 50 D CA 0.174 54.163 54.000 -0.019 0.000 0.867 50 D CB 0.222 41.015 40.800 -0.012 0.000 0.933 50 D HN -0.122 nan 8.370 nan 0.000 0.520 51 K N 0.988 121.372 120.400 -0.027 0.000 2.102 51 K HA 0.239 4.574 4.320 0.023 0.000 0.244 51 K C 0.283 176.872 176.600 -0.018 0.000 1.021 51 K CA -0.499 55.775 56.287 -0.021 0.000 0.913 51 K CB 1.054 33.536 32.500 -0.030 0.000 1.062 51 K HN -0.015 nan 8.250 nan 0.000 0.485 52 S N 0.699 116.394 115.700 -0.009 0.000 2.580 52 S HA 0.169 4.653 4.470 0.023 0.000 0.274 52 S C -1.750 172.850 174.600 0.000 0.000 1.329 52 S CA -1.282 56.915 58.200 -0.005 0.000 1.036 52 S CB 0.554 63.752 63.200 -0.002 0.000 0.919 52 S HN 0.192 nan 8.310 nan 0.000 0.515 53 P HA 0.027 nan 4.420 nan 0.000 0.223 53 P C -0.049 177.269 177.300 0.029 0.000 1.151 53 P CA 0.826 63.935 63.100 0.015 0.000 0.787 53 P CB 0.096 31.801 31.700 0.008 0.000 0.788 54 D N -1.430 118.979 120.400 0.016 0.000 2.342 54 D HA 0.035 4.689 4.640 0.023 0.000 0.221 54 D C 0.479 176.786 176.300 0.012 0.000 1.101 54 D CA 0.309 54.316 54.000 0.012 0.000 0.837 54 D CB -0.163 40.633 40.800 -0.007 0.000 0.938 54 D HN 0.203 nan 8.370 nan 0.000 0.508 55 S N 0.263 115.978 115.700 0.025 0.000 2.592 55 S HA 0.249 4.733 4.470 0.023 0.000 0.271 55 S C -1.707 172.931 174.600 0.062 0.000 1.326 55 S CA -1.012 57.205 58.200 0.027 0.000 1.024 55 S CB 2.108 65.319 63.200 0.018 0.000 0.921 55 S HN -0.256 nan 8.310 nan 0.000 0.527 56 P HA -0.125 nan 4.420 nan 0.000 0.216 56 P C 1.023 178.415 177.300 0.153 0.000 1.153 56 P CA 1.376 64.538 63.100 0.105 0.000 0.858 56 P CB 0.005 31.750 31.700 0.074 0.000 0.789 57 E N -1.423 118.835 120.200 0.098 0.000 2.077 57 E HA -0.131 4.233 4.350 0.023 0.000 0.193 57 E C 1.967 178.549 176.600 -0.030 0.000 0.989 57 E CA 1.193 57.626 56.400 0.055 0.000 0.800 57 E CB -0.815 28.895 29.700 0.017 0.000 0.746 57 E HN 0.143 nan 8.360 nan 0.000 0.452 58 M N -0.117 119.494 119.600 0.018 0.000 2.319 58 M HA -0.082 4.412 4.480 0.023 0.000 0.265 58 M C 2.063 178.487 176.300 0.206 0.000 1.068 58 M CA 1.359 56.702 55.300 0.071 0.000 1.118 58 M CB -0.724 31.910 32.600 0.056 0.000 1.395 58 M HN 0.233 nan 8.290 nan 0.000 0.435 59 H N 0.145 119.276 119.070 0.101 0.000 2.276 59 H HA -0.155 4.417 4.556 0.026 0.000 0.301 59 H C 1.713 177.147 175.328 0.178 0.000 1.073 59 H CA 2.541 58.663 56.048 0.123 0.000 1.311 59 H CB -0.319 29.485 29.762 0.070 0.000 1.379 59 H HN 0.326 nan 8.280 nan 0.000 0.494 60 D N -0.846 119.587 120.400 0.056 0.000 2.123 60 D HA -0.205 4.449 4.640 0.023 0.000 0.196 60 D C 2.075 178.466 176.300 0.151 0.000 0.992 60 D CA 1.223 55.253 54.000 0.050 0.000 0.833 60 D CB -0.499 40.422 40.800 0.202 0.000 0.954 60 D HN 0.365 nan 8.370 nan 0.000 0.455 61 F N 1.023 120.935 119.950 -0.062 0.000 2.069 61 F HA -0.100 4.446 4.527 0.031 0.000 0.298 61 F C 2.398 178.264 175.800 0.110 0.000 1.113 61 F CA 1.521 59.465 58.000 -0.094 0.000 1.214 61 F CB -0.369 38.484 39.000 -0.245 0.000 0.978 61 F HN -0.168 nan 8.300 nan 0.000 0.474 62 R N -0.771 119.879 120.500 0.251 0.000 2.096 62 R HA -0.204 4.150 4.340 0.023 0.000 0.235 62 R C 2.566 179.013 176.300 0.245 0.000 1.127 62 R CA 1.486 57.811 56.100 0.375 0.000 0.968 62 R CB -0.916 29.662 30.300 0.463 0.000 0.861 62 R HN 0.450 nan 8.270 nan 0.000 0.440 63 H N -0.334 118.746 119.070 0.017 0.000 2.353 63 H HA -0.120 4.442 4.556 0.010 0.000 0.298 63 H C 1.821 177.152 175.328 0.004 0.000 1.103 63 H CA 1.923 57.974 56.048 0.005 0.000 1.293 63 H CB -0.192 29.488 29.762 -0.137 0.000 1.372 63 H HN 0.340 nan 8.280 nan 0.000 0.501 64 G N -0.291 108.470 108.800 -0.064 0.000 2.440 64 G HA2 -0.260 3.714 3.960 0.023 0.000 0.218 64 G HA3 -0.260 3.714 3.960 0.023 0.000 0.218 64 G C 1.711 176.321 174.900 -0.484 0.000 1.154 64 G CA 0.734 45.662 45.100 -0.286 0.000 0.767 64 G HN 0.406 nan 8.290 nan 0.000 0.552 65 F N -1.183 118.551 119.950 -0.359 0.000 2.186 65 F HA 0.055 4.596 4.527 0.023 0.000 0.299 65 F C 2.384 177.743 175.800 -0.735 0.000 1.090 65 F CA 0.867 58.554 58.000 -0.522 0.000 1.307 65 F CB -0.157 38.527 39.000 -0.527 0.000 1.019 65 F HN 0.283 nan 8.300 nan 0.000 0.489 66 W N 1.081 121.958 121.300 -0.706 0.000 2.358 66 W HA -0.204 4.448 4.660 -0.013 0.000 0.303 66 W C 2.013 178.195 176.519 -0.562 0.000 1.208 66 W CA 1.371 58.257 57.345 -0.764 0.000 1.274 66 W CB -0.253 28.969 29.460 -0.398 0.000 1.138 66 W HN -0.125 nan 8.180 nan 0.000 0.515 67 I N 0.429 120.703 120.570 -0.494 0.000 2.142 67 I HA -0.269 3.915 4.170 0.023 0.000 0.240 67 I C 2.397 178.208 176.117 -0.511 0.000 1.078 67 I CA 1.330 62.296 61.300 -0.557 0.000 1.343 67 I CB -1.779 36.022 38.000 -0.332 0.000 1.046 67 I HN 0.097 nan 8.210 nan 0.000 0.405 68 L N 0.972 121.943 121.223 -0.421 0.000 2.012 68 L HA -0.195 4.159 4.340 0.023 0.000 0.210 68 L C 2.450 179.098 176.870 -0.371 0.000 1.073 68 L CA 1.784 56.424 54.840 -0.333 0.000 0.748 68 L CB -0.492 41.413 42.059 -0.256 0.000 0.891 68 L HN 0.095 nan 8.230 nan 0.000 0.431 69 I N -0.852 119.415 120.570 -0.506 0.000 2.163 69 I HA -0.273 3.911 4.170 0.023 0.000 0.243 69 I C 2.461 178.137 176.117 -0.735 0.000 1.085 69 I CA 1.445 62.366 61.300 -0.630 0.000 1.347 69 I CB -1.080 36.445 38.000 -0.792 0.000 1.044 69 I HN 0.436 nan 8.210 nan 0.000 0.408 70 G N -0.146 108.211 108.800 -0.738 0.000 2.440 70 G HA2 -0.257 3.717 3.960 0.023 0.000 0.218 70 G HA3 -0.257 3.717 3.960 0.023 0.000 0.218 70 G C 1.563 176.260 174.900 -0.337 0.000 1.154 70 G CA 0.481 45.227 45.100 -0.590 0.000 0.767 70 G HN 0.422 nan 8.290 nan 0.000 0.552 71 Q N -0.386 119.226 119.800 -0.312 0.000 2.167 71 Q HA 0.069 4.423 4.340 0.023 0.000 0.202 71 Q C 2.575 178.508 176.000 -0.112 0.000 0.970 71 Q CA 0.715 56.407 55.803 -0.186 0.000 0.855 71 Q CB -0.106 28.522 28.738 -0.183 0.000 0.911 71 Q HN 0.526 nan 8.270 nan 0.000 0.438 72 I N -0.132 120.365 120.570 -0.121 0.000 2.286 72 I HA -0.250 3.934 4.170 0.023 0.000 0.245 72 I C 1.954 178.126 176.117 0.092 0.000 1.104 72 I CA 0.917 62.203 61.300 -0.022 0.000 1.397 72 I CB -0.173 37.815 38.000 -0.021 0.000 1.072 72 I HN 0.219 nan 8.210 nan 0.000 0.417 73 H N 0.751 119.761 119.070 -0.100 0.000 2.387 73 H HA -0.165 4.407 4.556 0.027 0.000 0.299 73 H C 1.834 177.143 175.328 -0.032 0.000 1.099 73 H CA 1.315 57.321 56.048 -0.069 0.000 1.315 73 H CB -0.469 29.232 29.762 -0.102 0.000 1.380 73 H HN 0.291 nan 8.280 nan 0.000 0.513 74 D N -0.116 120.329 120.400 0.076 0.000 2.149 74 D HA -0.039 4.615 4.640 0.023 0.000 0.201 74 D C 2.238 178.579 176.300 0.067 0.000 0.972 74 D CA 1.145 55.179 54.000 0.057 0.000 0.835 74 D CB -0.246 40.551 40.800 -0.005 0.000 0.966 74 D HN 0.366 nan 8.370 nan 0.000 0.476 75 A N 0.880 123.717 122.820 0.028 0.000 1.898 75 A HA -0.125 4.209 4.320 0.023 0.000 0.216 75 A C 2.128 179.720 177.584 0.013 0.000 1.181 75 A CA 0.838 52.881 52.037 0.010 0.000 0.620 75 A CB -0.653 18.343 19.000 -0.007 0.000 0.819 75 A HN 0.223 nan 8.150 nan 0.000 0.442 76 L N -0.640 120.601 121.223 0.030 0.000 2.131 76 L HA -0.149 4.205 4.340 0.023 0.000 0.210 76 L C 2.259 179.143 176.870 0.023 0.000 1.092 76 L CA 2.728 57.577 54.840 0.016 0.000 0.759 76 L CB -0.864 41.201 42.059 0.010 0.000 0.903 76 L HN 0.656 nan 8.230 nan 0.000 0.435 77 H N -1.182 117.867 119.070 -0.035 0.000 2.428 77 H HA -0.060 4.510 4.556 0.023 0.000 0.296 77 H C 2.028 177.340 175.328 -0.027 0.000 1.062 77 H CA 1.816 57.843 56.048 -0.035 0.000 1.350 77 H CB -0.110 29.633 29.762 -0.032 0.000 1.403 77 H HN 0.380 nan 8.280 nan 0.000 0.533 78 L N -0.319 120.814 121.223 -0.151 0.000 2.093 78 L HA -0.105 4.249 4.340 0.023 0.000 0.208 78 L C 2.782 179.557 176.870 -0.160 0.000 1.085 78 L CA 0.977 55.705 54.840 -0.187 0.000 0.755 78 L CB -0.611 41.404 42.059 -0.073 0.000 0.904 78 L HN 0.451 nan 8.230 nan 0.000 0.435 79 A N 0.475 123.234 122.820 -0.102 0.000 1.873 79 A HA -0.234 4.100 4.320 0.023 0.000 0.215 79 A C 1.963 179.493 177.584 -0.089 0.000 1.186 79 A CA 2.055 54.047 52.037 -0.075 0.000 0.616 79 A CB -0.885 18.088 19.000 -0.045 0.000 0.823 79 A HN 0.518 nan 8.150 nan 0.000 0.442 80 N N -0.181 118.459 118.700 -0.100 0.000 2.258 80 N HA -0.166 4.589 4.740 0.023 0.000 0.187 80 N C 1.099 176.538 175.510 -0.117 0.000 1.012 80 N CA 1.241 54.239 53.050 -0.087 0.000 0.870 80 N CB -0.134 38.319 38.487 -0.057 0.000 0.977 80 N HN 0.623 nan 8.380 nan 0.000 0.434 81 E N -0.325 119.759 120.200 -0.192 0.000 2.465 81 E HA 0.082 4.446 4.350 0.023 0.000 0.191 81 E C 0.824 177.360 176.600 -0.106 0.000 1.053 81 E CA -0.088 56.209 56.400 -0.170 0.000 0.869 81 E CB 0.385 29.928 29.700 -0.261 0.000 0.977 81 E HN 0.418 nan 8.360 nan 0.000 0.483 82 G N 2.414 111.162 108.800 -0.087 0.000 2.148 82 G HA2 -0.329 3.645 3.960 0.023 0.000 0.254 82 G HA3 -0.329 3.645 3.960 0.023 0.000 0.254 82 G C 0.258 175.123 174.900 -0.057 0.000 0.981 82 G CA 0.204 45.268 45.100 -0.060 0.000 0.670 82 G HN 0.211 nan 8.290 nan 0.000 0.528 83 K N 0.826 121.183 120.400 -0.071 0.000 2.778 83 K HA 0.477 4.811 4.320 0.023 0.000 0.238 83 K C 1.742 178.312 176.600 -0.049 0.000 1.233 83 K CA -0.256 55.996 56.287 -0.057 0.000 1.195 83 K CB 0.946 33.406 32.500 -0.065 0.000 1.743 83 K HN 0.145 nan 8.250 nan 0.000 0.418 84 V N 0.882 120.772 119.914 -0.040 0.000 2.287 84 V HA -0.327 3.807 4.120 0.023 0.000 0.248 84 V C 2.152 178.230 176.094 -0.027 0.000 1.053 84 V CA 1.595 63.876 62.300 -0.032 0.000 1.027 84 V CB -0.299 31.509 31.823 -0.026 0.000 0.646 84 V HN 0.519 nan 8.190 nan 0.000 0.447 85 K N 0.421 120.807 120.400 -0.024 0.000 2.009 85 K HA -0.211 4.123 4.320 0.023 0.000 0.210 85 K C 2.071 178.658 176.600 -0.022 0.000 1.049 85 K CA 1.856 58.131 56.287 -0.020 0.000 0.929 85 K CB -0.633 31.856 32.500 -0.018 0.000 0.714 85 K HN 0.622 nan 8.250 nan 0.000 0.440 86 E N 0.606 120.791 120.200 -0.025 0.000 2.130 86 E HA -0.191 4.173 4.350 0.023 0.000 0.196 86 E C 2.039 178.625 176.600 -0.025 0.000 0.998 86 E CA 1.233 57.618 56.400 -0.024 0.000 0.806 86 E CB -0.177 29.507 29.700 -0.027 0.000 0.738 86 E HN 0.346 nan 8.360 nan 0.000 0.459 87 A N 1.283 124.085 122.820 -0.029 0.000 1.873 87 A HA -0.247 4.088 4.320 0.023 0.000 0.215 87 A C 2.071 179.642 177.584 -0.022 0.000 1.186 87 A CA 1.428 53.449 52.037 -0.027 0.000 0.616 87 A CB -0.433 18.548 19.000 -0.031 0.000 0.823 87 A HN 0.169 nan 8.150 nan 0.000 0.442 88 Q N -0.731 119.056 119.800 -0.021 0.000 2.167 88 Q HA -0.050 4.304 4.340 0.023 0.000 0.202 88 Q C 2.346 178.335 176.000 -0.019 0.000 0.970 88 Q CA 1.170 56.963 55.803 -0.018 0.000 0.855 88 Q CB -0.353 28.376 28.738 -0.016 0.000 0.911 88 Q HN 0.693 nan 8.270 nan 0.000 0.438 89 A N 1.009 123.818 122.820 -0.019 0.000 1.930 89 A HA -0.105 4.229 4.320 0.023 0.000 0.217 89 A C 2.283 179.854 177.584 -0.022 0.000 1.175 89 A CA 1.441 53.467 52.037 -0.019 0.000 0.627 89 A CB -0.696 18.293 19.000 -0.018 0.000 0.815 89 A HN 0.395 nan 8.150 nan 0.000 0.443 90 A N 0.032 122.838 122.820 -0.024 0.000 1.940 90 A HA 0.122 4.456 4.320 0.023 0.000 0.219 90 A C 2.465 180.028 177.584 -0.034 0.000 1.176 90 A CA 2.027 54.047 52.037 -0.029 0.000 0.631 90 A CB -0.995 17.990 19.000 -0.026 0.000 0.814 90 A HN 1.120 nan 8.150 nan 0.000 0.446 91 A N -0.554 122.248 122.820 -0.029 0.000 2.024 91 A HA -0.171 4.163 4.320 0.023 0.000 0.220 91 A C 1.921 179.485 177.584 -0.033 0.000 1.164 91 A CA 1.797 53.816 52.037 -0.031 0.000 0.643 91 A CB -0.376 18.610 19.000 -0.023 0.000 0.806 91 A HN 0.472 nan 8.150 nan 0.000 0.451 92 E N -0.560 119.623 120.200 -0.029 0.000 2.051 92 E HA -0.208 4.156 4.350 0.023 0.000 0.192 92 E C 2.138 178.717 176.600 -0.035 0.000 0.991 92 E CA 1.611 57.995 56.400 -0.028 0.000 0.799 92 E CB -0.387 29.299 29.700 -0.022 0.000 0.748 92 E HN 0.701 nan 8.360 nan 0.000 0.449 93 Q N 0.706 120.482 119.800 -0.039 0.000 2.167 93 Q HA -0.017 4.337 4.340 0.023 0.000 0.202 93 Q C 2.226 178.190 176.000 -0.061 0.000 0.970 93 Q CA 0.550 56.325 55.803 -0.045 0.000 0.855 93 Q CB -0.304 28.408 28.738 -0.044 0.000 0.911 93 Q HN 0.283 nan 8.270 nan 0.000 0.438 94 L N 0.192 121.376 121.223 -0.064 0.000 2.012 94 L HA -0.274 4.080 4.340 0.023 0.000 0.210 94 L C 1.745 178.562 176.870 -0.088 0.000 1.073 94 L CA 1.663 56.454 54.840 -0.083 0.000 0.748 94 L CB -0.197 41.819 42.059 -0.072 0.000 0.891 94 L HN 0.160 nan 8.230 nan 0.000 0.431 95 K N -0.821 119.538 120.400 -0.068 0.000 2.228 95 K HA -0.241 4.093 4.320 0.023 0.000 0.205 95 K C 2.011 178.559 176.600 -0.087 0.000 1.045 95 K CA 1.665 57.912 56.287 -0.067 0.000 0.931 95 K CB -0.542 31.934 32.500 -0.040 0.000 0.727 95 K HN 0.508 nan 8.250 nan 0.000 0.458 96 C N 0.661 119.913 119.300 -0.081 0.000 2.425 96 C HA -0.108 4.366 4.460 0.023 0.000 0.277 96 C C 3.107 178.026 174.990 -0.118 0.000 1.280 96 C CA 1.494 60.462 59.018 -0.083 0.000 1.744 96 C CB -1.156 26.546 27.740 -0.064 0.000 1.989 96 C HN 0.653 nan 8.230 nan 0.000 0.491 97 T N -1.266 113.204 114.554 -0.140 0.000 2.821 97 T HA -0.182 4.182 4.350 0.023 0.000 0.267 97 T C 1.677 176.220 174.700 -0.260 0.000 1.046 97 T CA 1.977 63.968 62.100 -0.182 0.000 1.139 97 T CB -0.952 67.796 68.868 -0.200 0.000 0.871 97 T HN 0.568 nan 8.240 nan 0.000 0.454 98 C N 2.448 121.582 119.300 -0.276 0.000 2.388 98 C HA -0.087 4.387 4.460 0.023 0.000 0.277 98 C C 2.879 177.521 174.990 -0.579 0.000 1.210 98 C CA 1.046 59.797 59.018 -0.446 0.000 1.743 98 C CB -1.710 25.856 27.740 -0.291 0.000 2.047 98 C HN 0.574 nan 8.230 nan 0.000 0.458 99 N N 1.396 119.923 118.700 -0.288 0.000 2.094 99 N HA -0.105 4.649 4.740 0.023 0.000 0.191 99 N C 1.817 177.256 175.510 -0.118 0.000 1.023 99 N CA 1.891 54.854 53.050 -0.145 0.000 0.857 99 N CB -0.642 37.809 38.487 -0.061 0.000 1.013 99 N HN 0.592 nan 8.380 nan 0.000 0.426 100 A N 0.194 122.933 122.820 -0.135 0.000 1.858 100 A HA -0.186 4.148 4.320 0.023 0.000 0.216 100 A C 2.634 180.158 177.584 -0.101 0.000 1.190 100 A CA 1.622 53.599 52.037 -0.100 0.000 0.617 100 A CB -1.393 17.556 19.000 -0.086 0.000 0.827 100 A HN 0.512 nan 8.150 nan 0.000 0.443 101 C N -0.550 118.667 119.300 -0.138 0.000 2.413 101 C HA -0.178 4.296 4.460 0.023 0.000 0.276 101 C C 2.568 177.623 174.990 0.109 0.000 1.248 101 C CA 1.538 60.540 59.018 -0.028 0.000 1.742 101 C CB -1.777 25.866 27.740 -0.162 0.000 2.017 101 C HN 0.734 nan 8.230 nan 0.000 0.481 102 H N -0.463 118.615 119.070 0.013 0.000 2.290 102 H HA -0.184 4.390 4.556 0.029 0.000 0.298 102 H C 2.444 177.763 175.328 -0.015 0.000 1.087 102 H CA 1.855 57.923 56.048 0.033 0.000 1.291 102 H CB -0.256 29.517 29.762 0.019 0.000 1.369 102 H HN 0.597 nan 8.280 nan 0.000 0.492 103 Q N 0.595 120.443 119.800 0.080 0.000 2.197 103 Q HA -0.172 4.182 4.340 0.023 0.000 0.207 103 Q C 1.874 177.814 176.000 -0.101 0.000 0.984 103 Q CA 1.483 57.280 55.803 -0.010 0.000 0.869 103 Q CB 0.093 28.811 28.738 -0.033 0.000 0.906 103 Q HN 0.464 nan 8.270 nan 0.000 0.426 104 K N -1.444 118.819 120.400 -0.229 0.000 2.242 104 K HA 0.011 4.345 4.320 0.023 0.000 0.200 104 K C 0.807 176.976 176.600 -0.719 0.000 1.050 104 K CA 0.699 56.644 56.287 -0.570 0.000 0.981 104 K CB 0.505 32.440 32.500 -0.942 0.000 0.795 104 K HN 0.238 nan 8.250 nan 0.000 0.477 105 Y N -0.349 120.033 120.300 0.138 0.000 2.499 105 Y HA 0.224 4.785 4.550 0.018 0.000 0.253 105 Y C 0.959 176.925 175.900 0.110 0.000 1.105 105 Y CA -0.829 57.350 58.100 0.131 0.000 1.240 105 Y CB 0.752 39.349 38.460 0.228 0.000 1.289 105 Y HN -0.140 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.628 120.500 0.214 0.000 2.786 106 R HA 0.000 4.354 4.340 0.023 0.000 0.208 106 R CA 0.000 56.174 56.100 0.123 0.000 0.921 106 R CB 0.000 30.319 30.300 0.032 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535