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 3kiq_1_o DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 2 P CB 0.000 31.673 31.700 -0.045 0.000 0.726 3 I N -0.661 119.892 120.570 -0.028 0.000 2.321 3 I HA 0.602 4.772 4.170 0.000 0.000 0.291 3 I C 0.291 176.400 176.117 -0.014 0.000 0.998 3 I CA -0.591 60.699 61.300 -0.018 0.000 1.227 3 I CB 1.425 39.416 38.000 -0.016 0.000 1.368 3 I HN 0.353 nan 8.210 nan 0.000 0.466 4 T N 1.823 116.372 114.554 -0.009 0.000 2.899 4 T HA 0.276 4.626 4.350 0.000 0.000 0.295 4 T C 0.915 175.613 174.700 -0.004 0.000 1.033 4 T CA -0.693 61.403 62.100 -0.007 0.000 1.084 4 T CB 1.417 70.282 68.868 -0.004 0.000 0.979 4 T HN 0.723 nan 8.240 nan 0.000 0.532 5 K N 1.329 121.726 120.400 -0.003 0.000 2.089 5 K HA -0.218 4.102 4.320 0.000 0.000 0.210 5 K C 2.216 178.818 176.600 0.003 0.000 1.048 5 K CA 2.101 58.388 56.287 -0.001 0.000 0.926 5 K CB -0.162 32.337 32.500 -0.001 0.000 0.714 5 K HN 0.739 nan 8.250 nan 0.000 0.448 6 E N 1.150 121.352 120.200 0.003 0.000 2.017 6 E HA -0.199 4.151 4.350 0.000 0.000 0.193 6 E C 2.094 178.699 176.600 0.008 0.000 0.997 6 E CA 1.106 57.509 56.400 0.005 0.000 0.804 6 E CB -0.149 29.553 29.700 0.004 0.000 0.757 6 E HN 0.360 nan 8.360 nan 0.000 0.448 7 E N 1.059 121.263 120.200 0.007 0.000 2.147 7 E HA -0.260 4.090 4.350 0.000 0.000 0.199 7 E C 2.064 178.674 176.600 0.016 0.000 1.005 7 E CA 1.253 57.659 56.400 0.011 0.000 0.810 7 E CB -0.074 29.630 29.700 0.007 0.000 0.736 7 E HN 0.112 nan 8.360 nan 0.000 0.460 8 K N 0.397 120.805 120.400 0.012 0.000 1.973 8 K HA -0.198 4.122 4.320 0.000 0.000 0.212 8 K C 2.326 178.940 176.600 0.023 0.000 1.047 8 K CA 1.312 57.608 56.287 0.014 0.000 0.937 8 K CB 0.094 32.598 32.500 0.006 0.000 0.721 8 K HN -0.045 nan 8.250 nan 0.000 0.440 9 Q N 1.079 120.889 119.800 0.017 0.000 2.096 9 Q HA -0.265 4.075 4.340 0.000 0.000 0.208 9 Q C 1.987 178.002 176.000 0.025 0.000 0.993 9 Q CA 1.822 57.637 55.803 0.019 0.000 0.862 9 Q CB -0.480 28.266 28.738 0.013 0.000 0.915 9 Q HN 0.200 nan 8.270 nan 0.000 0.416 10 K N 0.708 121.121 120.400 0.023 0.000 2.034 10 K HA -0.158 4.162 4.320 0.000 0.000 0.214 10 K C 1.971 178.596 176.600 0.042 0.000 1.051 10 K CA 1.912 58.213 56.287 0.023 0.000 0.931 10 K CB -0.722 31.791 32.500 0.021 0.000 0.715 10 K HN 0.081 nan 8.250 nan 0.000 0.446 11 V N 1.134 121.090 119.914 0.071 0.000 2.270 11 V HA -0.227 3.893 4.120 0.000 0.000 0.245 11 V C 2.408 178.609 176.094 0.178 0.000 1.043 11 V CA 2.133 64.521 62.300 0.147 0.000 1.014 11 V CB -0.449 31.451 31.823 0.128 0.000 0.645 11 V HN 0.338 nan 8.190 nan 0.000 0.447 12 I N -0.045 120.587 120.570 0.104 0.000 2.145 12 I HA -0.359 3.811 4.170 0.000 0.000 0.244 12 I C 2.063 178.221 176.117 0.067 0.000 1.075 12 I CA 1.786 63.136 61.300 0.084 0.000 1.332 12 I CB -0.507 37.517 38.000 0.039 0.000 1.033 12 I HN 0.399 nan 8.210 nan 0.000 0.410 13 Q N 0.167 119.988 119.800 0.036 0.000 2.265 13 Q HA -0.094 4.246 4.340 0.000 0.000 0.217 13 Q C 1.052 177.032 176.000 -0.034 0.000 0.916 13 Q CA 0.193 55.998 55.803 0.004 0.000 0.948 13 Q CB 0.160 28.900 28.738 0.003 0.000 1.020 13 Q HN 0.382 nan 8.270 nan 0.000 0.462 14 E N -1.040 119.132 120.200 -0.045 0.000 2.467 14 E HA 0.073 4.423 4.350 0.000 0.000 0.213 14 E C 0.283 176.613 176.600 -0.450 0.000 0.823 14 E CA 0.395 56.659 56.400 -0.226 0.000 1.233 14 E CB 0.330 29.892 29.700 -0.229 0.000 1.233 14 E HN 0.242 nan 8.360 nan 0.000 0.585 15 F N 0.531 120.456 119.950 -0.041 0.000 2.752 15 F HA 0.549 5.076 4.527 -0.000 0.000 0.310 15 F C 1.061 176.813 175.800 -0.079 0.000 1.097 15 F CA 0.069 58.038 58.000 -0.051 0.000 1.238 15 F CB 0.154 39.126 39.000 -0.047 0.000 1.061 15 F HN -0.003 nan 8.300 nan 0.000 0.591 16 A N 1.086 123.933 122.820 0.046 0.000 2.577 16 A HA 0.021 4.341 4.320 0.000 0.000 0.233 16 A C 1.481 178.974 177.584 -0.152 0.000 1.076 16 A CA -0.031 51.957 52.037 -0.081 0.000 0.767 16 A CB 0.393 19.340 19.000 -0.088 0.000 1.017 16 A HN 0.239 nan 8.150 nan 0.000 0.511 17 R N 0.010 120.294 120.500 -0.359 0.000 2.100 17 R HA 0.105 4.445 4.340 0.000 0.000 0.220 17 R C -0.407 175.762 176.300 -0.219 0.000 1.091 17 R CA 1.069 56.956 56.100 -0.355 0.000 0.986 17 R CB -0.536 29.435 30.300 -0.548 0.000 0.888 17 R HN 0.816 nan 8.270 nan 0.000 0.444 18 F N -1.328 118.637 119.950 0.025 0.000 2.615 18 F HA 0.520 5.047 4.527 0.000 0.000 0.312 18 F C -2.962 172.847 175.800 0.015 0.000 1.119 18 F CA -4.199 53.811 58.000 0.016 0.000 0.979 18 F CB 0.266 39.275 39.000 0.016 0.000 1.266 18 F HN -0.276 nan 8.300 nan 0.000 0.444 19 P HA 0.263 nan 4.420 nan 0.000 0.257 19 P C 0.826 178.275 177.300 0.247 0.000 1.162 19 P CA 2.086 65.287 63.100 0.169 0.000 0.762 19 P CB 0.359 32.124 31.700 0.109 0.000 0.753 20 G N 2.469 111.378 108.800 0.182 0.000 2.316 20 G HA2 -0.185 3.775 3.960 0.000 0.000 0.203 20 G HA3 -0.185 3.775 3.960 0.000 0.000 0.203 20 G C 0.069 175.085 174.900 0.193 0.000 0.999 20 G CA -0.196 45.018 45.100 0.190 0.000 0.649 20 G HN 0.637 nan 8.290 nan 0.000 0.489 21 D N 1.982 122.460 120.400 0.131 0.000 2.363 21 D HA 0.454 5.094 4.640 0.000 0.000 0.263 21 D C 1.500 177.783 176.300 -0.029 0.000 1.258 21 D CA 1.181 55.143 54.000 -0.063 0.000 0.907 21 D CB 0.711 41.216 40.800 -0.491 0.000 1.107 21 D HN 0.402 nan 8.370 nan 0.000 0.495 22 T N 0.359 114.917 114.554 0.006 0.000 3.111 22 T HA 0.435 4.785 4.350 0.000 0.000 0.284 22 T C 0.853 175.550 174.700 -0.004 0.000 0.983 22 T CA -0.086 62.016 62.100 0.005 0.000 0.900 22 T CB 0.723 69.603 68.868 0.021 0.000 1.132 22 T HN 0.290 nan 8.240 nan 0.000 0.531 23 G N 1.256 110.049 108.800 -0.011 0.000 3.387 23 G HA2 0.557 4.517 3.960 0.000 0.000 0.194 23 G HA3 0.557 4.517 3.960 0.000 0.000 0.194 23 G C -0.199 174.681 174.900 -0.033 0.000 1.417 23 G CA 0.073 45.164 45.100 -0.014 0.000 0.777 23 G HN 1.070 nan 8.290 nan 0.000 0.721 24 S N -2.253 113.431 115.700 -0.028 0.000 3.217 24 S HA -0.165 4.305 4.470 0.000 0.000 0.857 24 S C 1.216 175.805 174.600 -0.019 0.000 1.078 24 S CA 1.067 59.248 58.200 -0.031 0.000 1.169 24 S CB -1.157 61.990 63.200 -0.088 0.000 0.822 24 S HN 1.069 nan 8.310 nan 0.000 0.256 25 T N 4.887 119.450 114.554 0.015 0.000 2.595 25 T HA -0.146 4.204 4.350 0.000 0.000 0.264 25 T C 1.628 176.331 174.700 0.006 0.000 1.058 25 T CA 1.842 63.961 62.100 0.032 0.000 1.166 25 T CB -0.609 68.338 68.868 0.133 0.000 0.863 25 T HN 0.818 nan 8.240 nan 0.000 0.415 26 E N 0.357 120.568 120.200 0.018 0.000 2.253 26 E HA -0.149 4.201 4.350 0.000 0.000 0.202 26 E C 2.174 178.740 176.600 -0.057 0.000 1.014 26 E CA 1.072 57.471 56.400 -0.002 0.000 0.823 26 E CB -0.291 29.439 29.700 0.050 0.000 0.736 26 E HN 0.307 nan 8.360 nan 0.000 0.478 27 V N 0.551 120.440 119.914 -0.041 0.000 2.436 27 V HA -0.170 3.950 4.120 0.000 0.000 0.240 27 V C 2.113 178.157 176.094 -0.085 0.000 1.040 27 V CA 1.243 63.513 62.300 -0.051 0.000 1.052 27 V CB -0.364 31.447 31.823 -0.020 0.000 0.707 27 V HN 0.149 nan 8.190 nan 0.000 0.469 28 Q N -0.147 119.616 119.800 -0.062 0.000 2.248 28 Q HA -0.197 4.143 4.340 0.000 0.000 0.208 28 Q C 2.190 178.140 176.000 -0.082 0.000 0.984 28 Q CA 1.830 57.597 55.803 -0.061 0.000 0.875 28 Q CB -0.333 28.376 28.738 -0.049 0.000 0.910 28 Q HN 0.564 nan 8.270 nan 0.000 0.433 29 V N 0.627 120.478 119.914 -0.104 0.000 2.221 29 V HA -0.258 3.862 4.120 0.000 0.000 0.242 29 V C 2.273 178.247 176.094 -0.199 0.000 1.041 29 V CA 1.783 64.005 62.300 -0.130 0.000 0.995 29 V CB -1.194 30.549 31.823 -0.134 0.000 0.635 29 V HN 0.420 nan 8.190 nan 0.000 0.448 30 A N -0.082 122.535 122.820 -0.339 0.000 1.958 30 A HA -0.215 4.105 4.320 0.000 0.000 0.221 30 A C 2.229 179.680 177.584 -0.222 0.000 1.178 30 A CA 1.910 53.675 52.037 -0.454 0.000 0.642 30 A CB -0.641 17.841 19.000 -0.864 0.000 0.816 30 A HN 0.408 nan 8.150 nan 0.000 0.453 31 L N -0.723 120.411 121.223 -0.148 0.000 1.970 31 L HA -0.190 4.150 4.340 0.000 0.000 0.212 31 L C 2.684 179.510 176.870 -0.074 0.000 1.071 31 L CA 1.919 56.710 54.840 -0.082 0.000 0.751 31 L CB -1.327 40.696 42.059 -0.060 0.000 0.889 31 L HN 0.448 nan 8.230 nan 0.000 0.432 32 L N -0.948 120.228 121.223 -0.078 0.000 1.994 32 L HA -0.246 4.094 4.340 0.000 0.000 0.208 32 L C 2.526 179.356 176.870 -0.066 0.000 1.071 32 L CA 1.662 56.464 54.840 -0.063 0.000 0.745 32 L CB -0.994 41.030 42.059 -0.059 0.000 0.892 32 L HN 0.304 nan 8.230 nan 0.000 0.431 33 T N 0.586 115.086 114.554 -0.089 0.000 2.594 33 T HA -0.325 4.025 4.350 0.000 0.000 0.266 33 T C 1.801 176.466 174.700 -0.059 0.000 1.070 33 T CA 2.197 64.246 62.100 -0.085 0.000 1.166 33 T CB -0.529 68.261 68.868 -0.129 0.000 0.862 33 T HN 0.167 nan 8.240 nan 0.000 0.436 34 L N 0.911 122.099 121.223 -0.059 0.000 1.970 34 L HA -0.125 4.215 4.340 0.000 0.000 0.212 34 L C 2.728 179.583 176.870 -0.025 0.000 1.071 34 L CA 1.792 56.613 54.840 -0.032 0.000 0.751 34 L CB -0.353 41.691 42.059 -0.024 0.000 0.889 34 L HN 0.123 nan 8.230 nan 0.000 0.432 35 R N -0.393 120.089 120.500 -0.030 0.000 2.134 35 R HA -0.241 4.099 4.340 0.000 0.000 0.248 35 R C 2.200 178.488 176.300 -0.020 0.000 1.143 35 R CA 2.231 58.316 56.100 -0.027 0.000 0.957 35 R CB -0.889 29.392 30.300 -0.031 0.000 0.867 35 R HN 0.455 nan 8.270 nan 0.000 0.441 36 I N 1.230 121.785 120.570 -0.024 0.000 2.058 36 I HA -0.330 3.840 4.170 0.000 0.000 0.235 36 I C 1.833 177.949 176.117 -0.002 0.000 1.053 36 I CA 1.698 62.987 61.300 -0.018 0.000 1.313 36 I CB -0.609 37.374 38.000 -0.027 0.000 1.039 36 I HN 0.292 nan 8.210 nan 0.000 0.396 37 N N 0.203 118.900 118.700 -0.005 0.000 2.322 37 N HA -0.207 4.533 4.740 0.000 0.000 0.189 37 N C 1.873 177.395 175.510 0.019 0.000 1.012 37 N CA 0.721 53.775 53.050 0.006 0.000 0.880 37 N CB -0.065 38.423 38.487 0.001 0.000 0.967 37 N HN 0.346 nan 8.380 nan 0.000 0.439 38 R N 0.826 121.335 120.500 0.016 0.000 2.052 38 R HA 0.051 4.391 4.340 0.000 0.000 0.224 38 R C 2.245 178.578 176.300 0.056 0.000 1.149 38 R CA 0.320 56.434 56.100 0.024 0.000 0.962 38 R CB -1.008 29.292 30.300 0.001 0.000 0.856 38 R HN 0.215 nan 8.270 nan 0.000 0.433 39 L N 1.382 122.633 121.223 0.046 0.000 2.127 39 L HA -0.157 4.183 4.340 0.000 0.000 0.211 39 L C 2.198 179.146 176.870 0.130 0.000 1.089 39 L CA 1.775 56.673 54.840 0.097 0.000 0.757 39 L CB -0.827 41.261 42.059 0.049 0.000 0.899 39 L HN 0.158 nan 8.230 nan 0.000 0.434 40 S N -0.249 115.494 115.700 0.072 0.000 2.348 40 S HA -0.251 4.219 4.470 0.000 0.000 0.221 40 S C 1.857 176.498 174.600 0.068 0.000 1.033 40 S CA 1.665 59.901 58.200 0.060 0.000 1.010 40 S CB -0.137 63.084 63.200 0.035 0.000 0.891 40 S HN 0.532 nan 8.310 nan 0.000 0.442 41 E N -0.283 119.958 120.200 0.070 0.000 2.204 41 E HA -0.156 4.194 4.350 0.000 0.000 0.195 41 E C 1.749 178.408 176.600 0.099 0.000 0.990 41 E CA 1.396 57.837 56.400 0.069 0.000 0.821 41 E CB -0.278 29.458 29.700 0.060 0.000 0.750 41 E HN 0.802 nan 8.360 nan 0.000 0.477 42 H N -0.218 118.872 119.070 0.032 0.000 2.307 42 H HA 0.025 4.581 4.556 0.000 0.000 0.303 42 H C 1.770 177.146 175.328 0.080 0.000 1.073 42 H CA 1.718 57.785 56.048 0.031 0.000 1.338 42 H CB -0.328 29.417 29.762 -0.029 0.000 1.389 42 H HN 0.168 nan 8.280 nan 0.000 0.503 43 L N 0.225 121.331 121.223 -0.194 0.000 2.191 43 L HA -0.142 4.198 4.340 0.000 0.000 0.212 43 L C 2.594 179.411 176.870 -0.089 0.000 1.103 43 L CA 1.407 56.129 54.840 -0.196 0.000 0.769 43 L CB -0.411 41.663 42.059 0.024 0.000 0.908 43 L HN 0.329 nan 8.230 nan 0.000 0.438 44 K N -0.210 120.173 120.400 -0.028 0.000 2.152 44 K HA -0.157 4.163 4.320 0.000 0.000 0.206 44 K C 1.859 178.447 176.600 -0.020 0.000 1.048 44 K CA 1.215 57.499 56.287 -0.006 0.000 0.933 44 K CB 0.168 32.678 32.500 0.017 0.000 0.721 44 K HN 0.118 nan 8.250 nan 0.000 0.447 45 V N -0.196 119.714 119.914 -0.007 0.000 2.374 45 V HA -0.080 4.040 4.120 0.000 0.000 0.241 45 V C 0.252 176.279 176.094 -0.112 0.000 1.034 45 V CA 0.978 63.269 62.300 -0.016 0.000 1.037 45 V CB -0.345 31.538 31.823 0.099 0.000 0.682 45 V HN 0.236 nan 8.190 nan 0.000 0.463 46 H N 0.919 119.848 119.070 -0.236 0.000 2.908 46 H HA 0.320 4.876 4.556 0.000 0.000 0.269 46 H C 0.869 176.054 175.328 -0.239 0.000 1.303 46 H CA -0.208 55.701 56.048 -0.233 0.000 1.341 46 H CB 0.243 29.835 29.762 -0.283 0.000 1.519 46 H HN 0.276 nan 8.280 nan 0.000 0.505 47 K N 1.481 121.819 120.400 -0.103 0.000 2.314 47 K HA 0.011 4.331 4.320 0.000 0.000 0.198 47 K C 1.248 177.700 176.600 -0.246 0.000 1.045 47 K CA 0.353 56.567 56.287 -0.122 0.000 0.988 47 K CB 0.431 32.882 32.500 -0.082 0.000 0.783 47 K HN 0.163 nan 8.250 nan 0.000 0.484 48 K N 1.198 121.453 120.400 -0.242 0.000 2.432 48 K HA -0.054 4.266 4.320 0.000 0.000 0.196 48 K C 0.297 176.625 176.600 -0.454 0.000 1.038 48 K CA 0.610 56.664 56.287 -0.389 0.000 0.986 48 K CB -0.176 32.230 32.500 -0.158 0.000 0.782 48 K HN 0.067 nan 8.250 nan 0.000 0.485 49 D N 1.385 121.659 120.400 -0.210 0.000 2.541 49 D HA -0.047 4.593 4.640 0.000 0.000 0.231 49 D C 0.914 177.228 176.300 0.023 0.000 1.163 49 D CA 0.179 54.162 54.000 -0.028 0.000 1.077 49 D CB -0.049 40.792 40.800 0.069 0.000 1.110 49 D HN 0.074 nan 8.370 nan 0.000 0.499 50 H N 1.449 120.634 119.070 0.193 0.000 2.389 50 H HA -0.085 4.471 4.556 0.000 0.000 0.299 50 H C 1.176 176.593 175.328 0.148 0.000 1.081 50 H CA 1.112 57.236 56.048 0.126 0.000 1.345 50 H CB 0.069 29.844 29.762 0.021 0.000 1.393 50 H HN 0.563 nan 8.280 nan 0.000 0.520 51 H N 0.209 119.393 119.070 0.190 0.000 2.321 51 H HA -0.044 4.512 4.556 0.000 0.000 0.300 51 H C 2.379 177.782 175.328 0.124 0.000 1.087 51 H CA 1.505 57.634 56.048 0.135 0.000 1.319 51 H CB -0.234 29.582 29.762 0.091 0.000 1.379 51 H HN 0.117 nan 8.280 nan 0.000 0.501 52 S N -0.272 115.586 115.700 0.264 0.000 2.469 52 S HA -0.189 4.281 4.470 0.000 0.000 0.238 52 S C 1.920 176.618 174.600 0.163 0.000 0.998 52 S CA 0.843 59.152 58.200 0.181 0.000 0.957 52 S CB -0.254 63.065 63.200 0.199 0.000 0.764 52 S HN 0.585 nan 8.310 nan 0.000 0.514 53 H N 1.633 120.772 119.070 0.115 0.000 2.395 53 H HA 0.074 4.630 4.556 0.000 0.000 0.299 53 H C 2.433 177.797 175.328 0.059 0.000 1.070 53 H CA 1.341 57.442 56.048 0.087 0.000 1.356 53 H CB -0.055 29.773 29.762 0.111 0.000 1.401 53 H HN 0.318 nan 8.280 nan 0.000 0.524 54 R N 0.228 120.791 120.500 0.106 0.000 2.080 54 R HA -0.118 4.222 4.340 0.000 0.000 0.236 54 R C 2.592 178.876 176.300 -0.027 0.000 1.137 54 R CA 1.637 57.756 56.100 0.033 0.000 0.943 54 R CB -0.694 29.631 30.300 0.042 0.000 0.846 54 R HN 0.374 nan 8.270 nan 0.000 0.431 55 G N 1.787 110.589 108.800 0.003 0.000 2.553 55 G HA2 -0.337 3.623 3.960 0.000 0.000 0.218 55 G HA3 -0.337 3.623 3.960 0.000 0.000 0.218 55 G C 1.314 176.183 174.900 -0.052 0.000 1.195 55 G CA 1.003 46.096 45.100 -0.011 0.000 0.779 55 G HN 0.351 nan 8.290 nan 0.000 0.577 56 L N 0.850 122.022 121.223 -0.084 0.000 1.991 56 L HA -0.147 4.193 4.340 0.000 0.000 0.221 56 L C 2.809 179.591 176.870 -0.147 0.000 1.079 56 L CA 1.728 56.492 54.840 -0.127 0.000 0.778 56 L CB -0.937 40.999 42.059 -0.204 0.000 0.893 56 L HN 0.298 nan 8.230 nan 0.000 0.437 57 L N -1.431 119.664 121.223 -0.213 0.000 1.978 57 L HA -0.355 3.985 4.340 0.000 0.000 0.218 57 L C 2.676 179.503 176.870 -0.071 0.000 1.075 57 L CA 2.355 57.112 54.840 -0.139 0.000 0.767 57 L CB -0.580 41.412 42.059 -0.112 0.000 0.890 57 L HN 0.386 nan 8.230 nan 0.000 0.434 58 M N -1.306 118.262 119.600 -0.054 0.000 2.089 58 M HA -0.335 4.145 4.480 0.000 0.000 0.257 58 M C 2.404 178.683 176.300 -0.034 0.000 1.071 58 M CA 2.022 57.302 55.300 -0.033 0.000 1.096 58 M CB -0.404 32.182 32.600 -0.024 0.000 1.330 58 M HN 0.277 nan 8.290 nan 0.000 0.403 59 M N -0.616 118.959 119.600 -0.042 0.000 2.080 59 M HA -0.210 4.270 4.480 0.000 0.000 0.260 59 M C 2.130 178.408 176.300 -0.037 0.000 1.068 59 M CA 1.527 56.804 55.300 -0.038 0.000 1.109 59 M CB -0.509 32.066 32.600 -0.041 0.000 1.342 59 M HN 0.146 nan 8.290 nan 0.000 0.405 60 V N 0.057 119.945 119.914 -0.043 0.000 2.332 60 V HA -0.211 3.909 4.120 0.000 0.000 0.248 60 V C 2.530 178.611 176.094 -0.021 0.000 1.055 60 V CA 2.118 64.397 62.300 -0.034 0.000 1.038 60 V CB -1.958 29.842 31.823 -0.039 0.000 0.651 60 V HN 0.652 nan 8.190 nan 0.000 0.450 61 G N -0.689 108.098 108.800 -0.021 0.000 2.480 61 G HA2 -0.389 3.571 3.960 0.000 0.000 0.216 61 G HA3 -0.389 3.571 3.960 0.000 0.000 0.216 61 G C 1.497 176.393 174.900 -0.007 0.000 1.200 61 G CA 1.254 46.347 45.100 -0.011 0.000 0.782 61 G HN 0.489 nan 8.290 nan 0.000 0.554 62 Q N 0.299 120.091 119.800 -0.014 0.000 2.062 62 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 62 Q C 2.522 178.516 176.000 -0.009 0.000 0.996 62 Q CA 2.243 58.038 55.803 -0.014 0.000 0.859 62 Q CB -0.416 28.309 28.738 -0.022 0.000 0.920 62 Q HN 0.538 nan 8.270 nan 0.000 0.415 63 R N -0.366 120.126 120.500 -0.014 0.000 2.127 63 R HA -0.176 4.164 4.340 0.000 0.000 0.238 63 R C 2.377 178.686 176.300 0.014 0.000 1.134 63 R CA 1.585 57.679 56.100 -0.011 0.000 0.975 63 R CB -0.186 30.099 30.300 -0.024 0.000 0.865 63 R HN 0.281 nan 8.270 nan 0.000 0.447 64 R N 0.198 120.709 120.500 0.017 0.000 2.061 64 R HA -0.155 4.185 4.340 0.000 0.000 0.230 64 R C 2.055 178.385 176.300 0.050 0.000 1.140 64 R CA 1.634 57.756 56.100 0.036 0.000 0.940 64 R CB -0.124 30.191 30.300 0.026 0.000 0.839 64 R HN 0.051 nan 8.270 nan 0.000 0.429 65 R N 0.608 121.130 120.500 0.036 0.000 2.143 65 R HA -0.199 4.141 4.340 0.000 0.000 0.239 65 R C 2.265 178.615 176.300 0.083 0.000 1.126 65 R CA 1.921 58.049 56.100 0.047 0.000 0.927 65 R CB -1.215 29.097 30.300 0.021 0.000 0.860 65 R HN 0.192 nan 8.270 nan 0.000 0.433 66 L N 0.262 121.524 121.223 0.066 0.000 1.990 66 L HA -0.203 4.137 4.340 0.000 0.000 0.213 66 L C 2.311 179.283 176.870 0.171 0.000 1.072 66 L CA 1.720 56.621 54.840 0.102 0.000 0.755 66 L CB -0.824 41.261 42.059 0.044 0.000 0.889 66 L HN 0.178 nan 8.230 nan 0.000 0.432 67 L N -1.144 120.164 121.223 0.142 0.000 2.079 67 L HA -0.256 4.084 4.340 0.000 0.000 0.210 67 L C 2.782 179.766 176.870 0.189 0.000 1.081 67 L CA 1.384 56.356 54.840 0.221 0.000 0.752 67 L CB -0.543 41.654 42.059 0.228 0.000 0.896 67 L HN 0.312 nan 8.230 nan 0.000 0.433 68 R N -0.684 119.883 120.500 0.112 0.000 2.075 68 R HA -0.231 4.109 4.340 0.000 0.000 0.232 68 R C 2.492 178.803 176.300 0.019 0.000 1.126 68 R CA 1.612 57.728 56.100 0.027 0.000 0.963 68 R CB -0.444 29.878 30.300 0.036 0.000 0.858 68 R HN 0.273 nan 8.270 nan 0.000 0.435 69 Y N 1.234 121.530 120.300 -0.007 0.000 2.070 69 Y HA -0.250 4.300 4.550 -0.000 0.000 0.280 69 Y C 2.046 177.944 175.900 -0.004 0.000 1.148 69 Y CA 2.031 60.127 58.100 -0.007 0.000 1.125 69 Y CB -0.579 37.883 38.460 0.004 0.000 0.975 69 Y HN 0.134 nan 8.280 nan 0.000 0.492 70 L N 0.437 121.709 121.223 0.081 0.000 2.261 70 L HA -0.232 4.108 4.340 0.000 0.000 0.216 70 L C 2.526 179.359 176.870 -0.061 0.000 1.114 70 L CA 1.935 56.784 54.840 0.016 0.000 0.777 70 L CB -0.474 41.703 42.059 0.196 0.000 0.910 70 L HN 0.528 nan 8.230 nan 0.000 0.440 71 Q N -0.295 119.418 119.800 -0.145 0.000 2.123 71 Q HA -0.234 4.106 4.340 0.000 0.000 0.196 71 Q C 2.349 178.174 176.000 -0.292 0.000 0.958 71 Q CA 1.121 56.688 55.803 -0.394 0.000 0.841 71 Q CB -0.089 28.138 28.738 -0.851 0.000 0.915 71 Q HN 0.467 nan 8.270 nan 0.000 0.455 72 R N -0.303 120.040 120.500 -0.262 0.000 2.148 72 R HA -0.097 4.243 4.340 0.000 0.000 0.227 72 R C 1.386 177.538 176.300 -0.247 0.000 1.103 72 R CA 1.323 57.288 56.100 -0.226 0.000 0.983 72 R CB 0.274 30.461 30.300 -0.188 0.000 0.874 72 R HN 0.220 nan 8.270 nan 0.000 0.451 73 E N -0.410 119.584 120.200 -0.343 0.000 2.340 73 E HA 0.017 4.367 4.350 0.000 0.000 0.198 73 E C -0.516 175.980 176.600 -0.173 0.000 0.961 73 E CA 0.425 56.635 56.400 -0.317 0.000 0.905 73 E CB 0.674 30.034 29.700 -0.568 0.000 0.884 73 E HN 0.168 nan 8.360 nan 0.000 0.491 74 D N -0.148 120.171 120.400 -0.136 0.000 2.445 74 D HA 0.079 4.719 4.640 0.000 0.000 0.236 74 D C -2.140 174.154 176.300 -0.010 0.000 1.315 74 D CA -1.458 52.512 54.000 -0.051 0.000 0.924 74 D CB 1.324 42.117 40.800 -0.013 0.000 1.447 74 D HN -0.187 nan 8.370 nan 0.000 0.532 75 P HA -0.157 nan 4.420 nan 0.000 0.221 75 P C 1.052 178.406 177.300 0.091 0.000 1.145 75 P CA 0.782 63.885 63.100 0.005 0.000 0.795 75 P CB 0.825 32.507 31.700 -0.031 0.000 0.775 76 E N 1.976 122.213 120.200 0.062 0.000 2.015 76 E HA -0.166 4.184 4.350 0.000 0.000 0.191 76 E C 1.909 178.560 176.600 0.086 0.000 0.991 76 E CA 1.210 57.650 56.400 0.066 0.000 0.802 76 E CB -0.696 29.029 29.700 0.041 0.000 0.759 76 E HN 0.243 nan 8.360 nan 0.000 0.447 77 R N -0.350 120.201 120.500 0.086 0.000 2.541 77 R HA 0.027 4.367 4.340 0.000 0.000 0.245 77 R C 1.071 177.443 176.300 0.121 0.000 1.154 77 R CA 0.148 56.299 56.100 0.086 0.000 1.179 77 R CB -0.372 29.971 30.300 0.072 0.000 1.189 77 R HN 0.257 nan 8.270 nan 0.000 0.526 78 Y N 1.828 122.135 120.300 0.011 0.000 2.259 78 Y HA 0.149 4.699 4.550 0.000 0.000 0.285 78 Y C 1.975 177.884 175.900 0.014 0.000 1.130 78 Y CA 0.608 58.713 58.100 0.008 0.000 1.144 78 Y CB 0.120 38.577 38.460 -0.004 0.000 1.093 78 Y HN -0.123 nan 8.280 nan 0.000 0.507 79 R N 0.867 121.406 120.500 0.066 0.000 2.133 79 R HA -0.216 4.124 4.340 0.000 0.000 0.247 79 R C 2.335 178.597 176.300 -0.063 0.000 1.151 79 R CA 1.362 57.443 56.100 -0.032 0.000 0.971 79 R CB -0.871 29.464 30.300 0.058 0.000 0.866 79 R HN 0.454 nan 8.270 nan 0.000 0.447 80 A N 1.816 124.630 122.820 -0.010 0.000 1.828 80 A HA -0.175 4.145 4.320 0.000 0.000 0.215 80 A C 2.156 179.742 177.584 0.004 0.000 1.203 80 A CA 1.346 53.388 52.037 0.009 0.000 0.614 80 A CB -0.722 18.301 19.000 0.038 0.000 0.844 80 A HN 0.250 nan 8.150 nan 0.000 0.445 81 L N -0.416 120.801 121.223 -0.009 0.000 2.042 81 L HA -0.152 4.188 4.340 0.000 0.000 0.210 81 L C 2.160 178.973 176.870 -0.096 0.000 1.076 81 L CA 1.909 56.743 54.840 -0.011 0.000 0.749 81 L CB -0.514 41.520 42.059 -0.042 0.000 0.893 81 L HN 0.491 nan 8.230 nan 0.000 0.432 82 I N -0.230 120.198 120.570 -0.237 0.000 2.110 82 I HA -0.280 3.890 4.170 0.000 0.000 0.236 82 I C 2.434 178.473 176.117 -0.129 0.000 1.068 82 I CA 2.042 63.186 61.300 -0.260 0.000 1.333 82 I CB -0.682 37.027 38.000 -0.486 0.000 1.054 82 I HN 0.582 nan 8.210 nan 0.000 0.402 83 E N 0.931 121.069 120.200 -0.104 0.000 2.085 83 E HA -0.244 4.106 4.350 0.000 0.000 0.194 83 E C 1.370 177.968 176.600 -0.003 0.000 0.994 83 E CA 1.213 57.586 56.400 -0.044 0.000 0.801 83 E CB -0.052 29.630 29.700 -0.030 0.000 0.743 83 E HN 0.409 nan 8.360 nan 0.000 0.453 84 K N 0.279 120.694 120.400 0.025 0.000 2.968 84 K HA 0.104 4.424 4.320 0.000 0.000 0.249 84 K C 0.755 177.457 176.600 0.171 0.000 1.062 84 K CA -0.020 56.314 56.287 0.079 0.000 1.215 84 K CB 0.306 32.854 32.500 0.081 0.000 1.097 84 K HN 0.236 nan 8.250 nan 0.000 0.462 85 L N -1.801 119.474 121.223 0.088 0.000 4.379 85 L HA 0.102 4.442 4.340 0.000 0.000 0.437 85 L C -0.130 176.742 176.870 0.004 0.000 0.984 85 L CA 0.141 55.021 54.840 0.067 0.000 1.693 85 L CB 0.846 42.877 42.059 -0.046 0.000 1.966 85 L HN 0.371 nan 8.230 nan 0.000 0.629 86 G N 2.733 111.527 108.800 -0.010 0.000 2.460 86 G HA2 -0.245 3.715 3.960 0.000 0.000 0.259 86 G HA3 -0.245 3.715 3.960 0.000 0.000 0.259 86 G C -0.359 174.521 174.900 -0.034 0.000 0.959 86 G CA 0.797 45.885 45.100 -0.020 0.000 1.330 86 G HN 0.656 nan 8.290 nan 0.000 0.451 87 I N -3.049 117.489 120.570 -0.052 0.000 3.627 87 I HA 0.840 5.010 4.170 0.000 0.000 0.303 87 I C 0.664 176.755 176.117 -0.043 0.000 1.209 87 I CA -1.370 59.901 61.300 -0.048 0.000 1.132 87 I CB 0.875 38.839 38.000 -0.062 0.000 1.290 87 I HN 0.303 nan 8.210 nan 0.000 0.437 88 R N 1.355 121.837 120.500 -0.029 0.000 3.127 88 R HA -0.104 4.236 4.340 0.000 0.000 0.247 88 R C -0.560 175.745 176.300 0.009 0.000 0.896 88 R CA 0.846 56.947 56.100 0.001 0.000 0.624 88 R CB -1.914 28.389 30.300 0.006 0.000 1.154 88 R HN 1.130 nan 8.270 nan 0.000 0.474 89 G N 0.000 108.805 108.800 0.008 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925