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 1irj_1_D DATA FIRST_RESID 5 DATA SEQUENCE MSQLERNIET IINTFHQYSV KLGHPDTLNQ GEFKELVRKD LQNFLKKENK DATA SEQUENCE NEKVIEHIME DLDTNADKQL SFEEFIMLMA RL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.310 176.300 0.016 0.000 1.140 5 M CA 0.000 55.309 55.300 0.015 0.000 0.988 5 M CB 0.000 32.609 32.600 0.016 0.000 1.302 6 S N 1.024 116.735 115.700 0.018 0.000 2.641 6 S HA 0.241 4.710 4.470 -0.002 0.000 0.261 6 S C 0.784 175.398 174.600 0.023 0.000 1.257 6 S CA -0.244 57.968 58.200 0.019 0.000 0.983 6 S CB 1.356 64.568 63.200 0.019 0.000 0.990 6 S HN 0.899 nan 8.310 nan 0.000 0.572 7 Q N -0.761 119.053 119.800 0.024 0.000 2.079 7 Q HA -0.122 4.217 4.340 -0.002 0.000 0.200 7 Q C 1.936 177.956 176.000 0.034 0.000 0.974 7 Q CA 1.307 57.126 55.803 0.027 0.000 0.840 7 Q CB -0.326 28.428 28.738 0.026 0.000 0.898 7 Q HN 0.744 nan 8.270 nan 0.000 0.430 8 L N 1.187 122.430 121.223 0.032 0.000 2.017 8 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 8 L C 1.815 178.712 176.870 0.044 0.000 1.073 8 L CA 1.972 56.835 54.840 0.038 0.000 0.745 8 L CB -0.364 41.715 42.059 0.033 0.000 0.894 8 L HN 0.231 nan 8.230 nan 0.000 0.432 9 E N -0.763 119.459 120.200 0.037 0.000 2.077 9 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 9 E C 2.324 178.951 176.600 0.043 0.000 0.989 9 E CA 1.246 57.669 56.400 0.039 0.000 0.800 9 E CB -0.163 29.555 29.700 0.029 0.000 0.746 9 E HN 0.460 nan 8.360 nan 0.000 0.452 10 R N 0.614 121.138 120.500 0.040 0.000 2.081 10 R HA -0.108 4.231 4.340 -0.002 0.000 0.235 10 R C 2.032 178.366 176.300 0.057 0.000 1.131 10 R CA 1.604 57.729 56.100 0.043 0.000 0.960 10 R CB -0.255 30.067 30.300 0.036 0.000 0.856 10 R HN 0.219 nan 8.270 nan 0.000 0.436 11 N N 0.348 119.085 118.700 0.061 0.000 2.043 11 N HA -0.167 4.572 4.740 -0.002 0.000 0.193 11 N C 1.841 177.413 175.510 0.103 0.000 1.037 11 N CA 1.323 54.420 53.050 0.077 0.000 0.851 11 N CB -0.151 38.379 38.487 0.072 0.000 1.027 11 N HN 0.122 nan 8.380 nan 0.000 0.422 12 I N 1.186 121.816 120.570 0.100 0.000 2.163 12 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 12 I C 2.587 178.783 176.117 0.131 0.000 1.085 12 I CA 1.220 62.599 61.300 0.131 0.000 1.347 12 I CB -0.314 37.750 38.000 0.106 0.000 1.044 12 I HN 0.288 nan 8.210 nan 0.000 0.408 13 E N 0.612 120.865 120.200 0.087 0.000 2.097 13 E HA -0.251 4.098 4.350 -0.002 0.000 0.196 13 E C 2.027 178.683 176.600 0.092 0.000 1.000 13 E CA 2.141 58.582 56.400 0.068 0.000 0.804 13 E CB 0.023 29.752 29.700 0.047 0.000 0.740 13 E HN 0.436 nan 8.360 nan 0.000 0.454 14 T N 1.372 115.988 114.554 0.104 0.000 2.821 14 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 14 T C 1.819 176.628 174.700 0.181 0.000 1.046 14 T CA 1.008 63.180 62.100 0.119 0.000 1.139 14 T CB -0.022 68.906 68.868 0.099 0.000 0.871 14 T HN 0.176 nan 8.240 nan 0.000 0.454 15 I N 0.947 121.656 120.570 0.231 0.000 2.252 15 I HA -0.029 4.140 4.170 -0.002 0.000 0.245 15 I C 2.312 178.707 176.117 0.462 0.000 1.102 15 I CA 1.058 62.575 61.300 0.361 0.000 1.385 15 I CB -1.136 37.098 38.000 0.391 0.000 1.064 15 I HN 0.280 nan 8.210 nan 0.000 0.414 16 I N 1.086 121.835 120.570 0.299 0.000 2.179 16 I HA -0.302 3.867 4.170 -0.002 0.000 0.242 16 I C 2.225 178.467 176.117 0.208 0.000 1.088 16 I CA 1.271 62.595 61.300 0.040 0.000 1.357 16 I CB -0.459 37.447 38.000 -0.158 0.000 1.051 16 I HN 0.236 nan 8.210 nan 0.000 0.409 17 N N 0.324 119.131 118.700 0.178 0.000 2.166 17 N HA -0.134 4.605 4.740 -0.002 0.000 0.186 17 N C 1.830 177.446 175.510 0.178 0.000 1.019 17 N CA 1.625 54.772 53.050 0.162 0.000 0.856 17 N CB -0.563 37.981 38.487 0.094 0.000 0.993 17 N HN 0.293 nan 8.380 nan 0.000 0.426 18 T N 0.507 115.191 114.554 0.216 0.000 2.777 18 T HA -0.063 4.286 4.350 -0.002 0.000 0.266 18 T C 1.624 176.481 174.700 0.261 0.000 1.040 18 T CA 0.539 62.780 62.100 0.234 0.000 1.141 18 T CB -0.373 68.656 68.868 0.268 0.000 0.868 18 T HN 0.225 nan 8.240 nan 0.000 0.444 19 F N 1.591 121.590 119.950 0.081 0.000 2.095 19 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 19 F C 2.213 177.941 175.800 -0.120 0.000 1.104 19 F CA 1.612 59.543 58.000 -0.115 0.000 1.232 19 F CB -0.402 38.577 39.000 -0.035 0.000 0.987 19 F HN 0.275 nan 8.300 nan 0.000 0.475 20 H N -0.907 118.252 119.070 0.148 0.000 2.495 20 H HA -0.097 4.458 4.556 -0.002 0.000 0.287 20 H C 2.212 177.483 175.328 -0.094 0.000 1.033 20 H CA 1.202 57.251 56.048 0.002 0.000 1.307 20 H CB -0.137 29.668 29.762 0.073 0.000 1.401 20 H HN 0.434 nan 8.280 nan 0.000 0.555 21 Q N -0.023 119.768 119.800 -0.016 0.000 2.084 21 Q HA -0.191 4.148 4.340 -0.002 0.000 0.202 21 Q C 0.934 176.718 176.000 -0.359 0.000 0.978 21 Q CA 1.625 57.300 55.803 -0.213 0.000 0.844 21 Q CB 0.110 28.642 28.738 -0.344 0.000 0.898 21 Q HN 0.601 nan 8.270 nan 0.000 0.426 22 Y N -0.653 119.544 120.300 -0.171 0.000 2.503 22 Y HA 0.024 4.573 4.550 -0.002 0.000 0.277 22 Y C 2.695 178.442 175.900 -0.256 0.000 1.102 22 Y CA 0.724 58.704 58.100 -0.199 0.000 1.261 22 Y CB 0.114 38.442 38.460 -0.220 0.000 1.096 22 Y HN 0.220 nan 8.280 nan 0.000 0.546 23 S N -0.794 114.737 115.700 -0.282 0.000 2.474 23 S HA -0.126 4.343 4.470 -0.002 0.000 0.235 23 S C 1.899 176.438 174.600 -0.101 0.000 0.997 23 S CA 1.015 59.011 58.200 -0.339 0.000 0.949 23 S CB -0.707 62.052 63.200 -0.736 0.000 0.766 23 S HN 0.266 nan 8.310 nan 0.000 0.517 24 V N 1.227 121.113 119.914 -0.047 0.000 3.235 24 V HA 0.106 4.225 4.120 -0.002 0.000 0.259 24 V C 2.084 178.175 176.094 -0.004 0.000 1.133 24 V CA 1.032 63.337 62.300 0.007 0.000 1.128 24 V CB -0.515 31.315 31.823 0.012 0.000 0.757 24 V HN 0.455 nan 8.190 nan 0.000 0.469 25 K N 0.003 120.391 120.400 -0.020 0.000 2.103 25 K HA 0.001 4.320 4.320 -0.002 0.000 0.207 25 K C 0.262 176.866 176.600 0.007 0.000 1.048 25 K CA 0.968 57.249 56.287 -0.010 0.000 0.930 25 K CB -0.011 32.488 32.500 -0.001 0.000 0.716 25 K HN 0.384 nan 8.250 nan 0.000 0.444 26 L N -1.531 119.701 121.223 0.015 0.000 2.415 26 L HA 0.358 4.697 4.340 -0.002 0.000 0.256 26 L C 0.758 177.651 176.870 0.038 0.000 1.010 26 L CA -0.840 54.014 54.840 0.024 0.000 0.826 26 L CB 1.815 43.889 42.059 0.026 0.000 1.405 26 L HN 0.275 nan 8.230 nan 0.000 0.410 27 G N 0.219 109.044 108.800 0.042 0.000 2.632 27 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.322 27 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.322 27 G C 0.003 174.965 174.900 0.105 0.000 1.326 27 G CA 0.618 45.756 45.100 0.063 0.000 0.986 27 G HN 0.969 nan 8.290 nan 0.000 0.541 28 H N 2.550 121.633 119.070 0.022 0.000 3.046 28 H HA 0.284 4.839 4.556 -0.001 0.000 0.303 28 H C -0.992 174.359 175.328 0.038 0.000 1.002 28 H CA -0.862 55.206 56.048 0.034 0.000 1.460 28 H CB 1.010 30.799 29.762 0.045 0.000 1.493 28 H HN 0.140 nan 8.280 nan 0.000 0.559 29 P HA -0.139 nan 4.420 nan 0.000 0.222 29 P C 0.359 177.813 177.300 0.258 0.000 1.147 29 P CA 1.010 64.258 63.100 0.248 0.000 0.790 29 P CB 0.331 32.146 31.700 0.191 0.000 0.780 30 D N -1.510 119.058 120.400 0.280 0.000 2.349 30 D HA 0.021 4.660 4.640 -0.002 0.000 0.215 30 D C 0.933 177.281 176.300 0.079 0.000 1.016 30 D CA 0.811 54.903 54.000 0.153 0.000 0.870 30 D CB -0.063 40.768 40.800 0.051 0.000 0.917 30 D HN 0.280 nan 8.370 nan 0.000 0.524 31 T N -2.089 112.421 114.554 -0.073 0.000 2.901 31 T HA 0.553 4.902 4.350 -0.002 0.000 0.293 31 T C -0.682 173.957 174.700 -0.102 0.000 1.084 31 T CA -0.946 61.157 62.100 0.005 0.000 1.008 31 T CB 2.062 70.894 68.868 -0.061 0.000 1.170 31 T HN -0.264 nan 8.240 nan 0.000 0.509 32 L N 3.836 125.011 121.223 -0.080 0.000 2.265 32 L HA 0.490 4.829 4.340 -0.002 0.000 0.289 32 L C 0.212 177.075 176.870 -0.011 0.000 1.033 32 L CA -0.391 54.377 54.840 -0.119 0.000 0.814 32 L CB 0.734 42.726 42.059 -0.111 0.000 1.203 32 L HN 0.944 nan 8.230 nan 0.000 0.423 33 N N 2.095 120.800 118.700 0.008 0.000 2.476 33 N HA 0.112 4.851 4.740 -0.002 0.000 0.287 33 N C 0.622 176.171 175.510 0.065 0.000 1.262 33 N CA -0.506 52.562 53.050 0.030 0.000 0.980 33 N CB 0.168 38.675 38.487 0.034 0.000 1.163 33 N HN 0.577 nan 8.380 nan 0.000 0.592 34 Q N -0.834 119.006 119.800 0.066 0.000 2.112 34 Q HA -0.126 4.213 4.340 -0.002 0.000 0.206 34 Q C 1.661 177.738 176.000 0.129 0.000 0.987 34 Q CA 2.261 58.132 55.803 0.112 0.000 0.858 34 Q CB -0.844 27.942 28.738 0.079 0.000 0.905 34 Q HN 0.835 nan 8.270 nan 0.000 0.420 35 G N 0.272 109.119 108.800 0.078 0.000 2.421 35 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.216 35 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.216 35 G C 1.029 175.960 174.900 0.053 0.000 1.171 35 G CA 0.910 46.045 45.100 0.058 0.000 0.775 35 G HN 0.490 nan 8.290 nan 0.000 0.543 36 E N -0.480 119.754 120.200 0.057 0.000 2.106 36 E HA -0.068 4.281 4.350 -0.002 0.000 0.192 36 E C 2.054 178.649 176.600 -0.008 0.000 0.984 36 E CA 0.652 57.076 56.400 0.041 0.000 0.806 36 E CB -0.207 29.503 29.700 0.016 0.000 0.750 36 E HN 0.445 nan 8.360 nan 0.000 0.458 37 F N 2.198 122.086 119.950 -0.103 0.000 2.146 37 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 37 F C 1.848 177.585 175.800 -0.104 0.000 1.096 37 F CA 1.417 59.356 58.000 -0.103 0.000 1.275 37 F CB 0.061 39.056 39.000 -0.008 0.000 1.008 37 F HN -0.226 nan 8.300 nan 0.000 0.480 38 K N -0.166 120.187 120.400 -0.078 0.000 2.063 38 K HA -0.249 4.070 4.320 -0.002 0.000 0.208 38 K C 2.028 178.490 176.600 -0.230 0.000 1.048 38 K CA 1.776 57.961 56.287 -0.169 0.000 0.928 38 K CB -0.312 32.173 32.500 -0.024 0.000 0.713 38 K HN 0.227 nan 8.250 nan 0.000 0.442 39 E N 1.473 121.562 120.200 -0.186 0.000 2.072 39 E HA -0.143 4.206 4.350 -0.002 0.000 0.191 39 E C 1.850 178.183 176.600 -0.446 0.000 0.985 39 E CA 0.781 57.075 56.400 -0.176 0.000 0.801 39 E CB -0.172 29.529 29.700 0.000 0.000 0.750 39 E HN 0.240 nan 8.360 nan 0.000 0.452 40 L N -0.391 120.332 121.223 -0.833 0.000 1.989 40 L HA -0.175 4.164 4.340 -0.002 0.000 0.211 40 L C 2.173 178.692 176.870 -0.584 0.000 1.071 40 L CA 1.387 55.510 54.840 -1.195 0.000 0.749 40 L CB -0.288 41.156 42.059 -1.025 0.000 0.890 40 L HN 0.097 nan 8.230 nan 0.000 0.431 41 V N 0.422 120.007 119.914 -0.548 0.000 2.343 41 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 41 V C 2.761 178.706 176.094 -0.248 0.000 1.051 41 V CA 2.249 64.308 62.300 -0.403 0.000 1.036 41 V CB -0.885 30.618 31.823 -0.533 0.000 0.654 41 V HN 0.566 nan 8.190 nan 0.000 0.451 42 R N 0.433 120.796 120.500 -0.227 0.000 2.081 42 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 42 R C 2.233 178.476 176.300 -0.094 0.000 1.131 42 R CA 1.895 57.917 56.100 -0.130 0.000 0.960 42 R CB -0.120 30.121 30.300 -0.099 0.000 0.856 42 R HN 0.462 nan 8.270 nan 0.000 0.436 43 K N -0.781 119.559 120.400 -0.101 0.000 2.242 43 K HA 0.031 4.350 4.320 -0.002 0.000 0.200 43 K C 0.871 177.449 176.600 -0.037 0.000 1.050 43 K CA 0.985 57.254 56.287 -0.030 0.000 0.981 43 K CB 0.421 32.962 32.500 0.069 0.000 0.795 43 K HN 0.191 nan 8.250 nan 0.000 0.477 44 D N -0.156 120.194 120.400 -0.083 0.000 2.433 44 D HA 0.114 4.753 4.640 -0.002 0.000 0.211 44 D C 0.430 176.653 176.300 -0.129 0.000 1.114 44 D CA 0.328 54.285 54.000 -0.072 0.000 0.837 44 D CB 0.953 41.748 40.800 -0.007 0.000 0.984 44 D HN 0.059 nan 8.370 nan 0.000 0.505 45 L N 1.227 122.369 121.223 -0.135 0.000 3.209 45 L HA 0.222 4.561 4.340 -0.002 0.000 0.279 45 L C 1.529 178.349 176.870 -0.084 0.000 1.301 45 L CA -0.009 54.752 54.840 -0.131 0.000 1.004 45 L CB 0.635 42.654 42.059 -0.068 0.000 1.402 45 L HN -0.279 nan 8.230 nan 0.000 0.577 46 Q N -0.059 119.687 119.800 -0.090 0.000 2.226 46 Q HA -0.143 4.196 4.340 -0.002 0.000 0.204 46 Q C 1.315 177.307 176.000 -0.014 0.000 0.975 46 Q CA 1.289 57.063 55.803 -0.049 0.000 0.866 46 Q CB 0.177 28.887 28.738 -0.047 0.000 0.915 46 Q HN 0.615 nan 8.270 nan 0.000 0.440 47 N N -0.250 118.439 118.700 -0.019 0.000 2.420 47 N HA 0.023 4.762 4.740 -0.002 0.000 0.185 47 N C 1.632 177.284 175.510 0.237 0.000 1.033 47 N CA 0.656 53.751 53.050 0.074 0.000 0.879 47 N CB -0.264 38.255 38.487 0.053 0.000 1.071 47 N HN 0.216 nan 8.380 nan 0.000 0.437 48 F N 1.058 120.999 119.950 -0.015 0.000 2.269 48 F HA 0.017 4.543 4.527 -0.002 0.000 0.301 48 F C 1.140 176.926 175.800 -0.023 0.000 1.082 48 F CA 0.540 58.529 58.000 -0.018 0.000 1.360 48 F CB 0.260 39.248 39.000 -0.019 0.000 1.041 48 F HN -0.106 nan 8.300 nan 0.000 0.512 49 L N -0.266 121.056 121.223 0.165 0.000 3.291 49 L HA 0.140 4.479 4.340 -0.002 0.000 0.307 49 L C 1.348 178.240 176.870 0.036 0.000 1.303 49 L CA -0.145 54.739 54.840 0.073 0.000 0.949 49 L CB 0.405 42.489 42.059 0.042 0.000 1.375 49 L HN -0.064 nan 8.230 nan 0.000 0.596 50 K N 1.216 121.643 120.400 0.046 0.000 2.020 50 K HA -0.265 4.054 4.320 -0.002 0.000 0.212 50 K C 2.118 178.727 176.600 0.015 0.000 1.050 50 K CA 1.986 58.288 56.287 0.025 0.000 0.929 50 K CB 0.263 32.782 32.500 0.032 0.000 0.714 50 K HN 0.098 nan 8.250 nan 0.000 0.443 51 K N 1.181 121.591 120.400 0.018 0.000 2.025 51 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 51 K C 1.758 178.365 176.600 0.011 0.000 1.049 51 K CA 2.002 58.296 56.287 0.012 0.000 0.933 51 K CB -0.164 32.343 32.500 0.010 0.000 0.714 51 K HN 0.134 nan 8.250 nan 0.000 0.438 52 E N 0.608 120.815 120.200 0.013 0.000 2.160 52 E HA -0.114 4.235 4.350 -0.002 0.000 0.195 52 E C 1.653 178.259 176.600 0.010 0.000 0.991 52 E CA 1.051 57.460 56.400 0.015 0.000 0.810 52 E CB -0.278 29.434 29.700 0.019 0.000 0.742 52 E HN 0.320 nan 8.360 nan 0.000 0.466 53 N N 0.490 119.189 118.700 -0.001 0.000 2.443 53 N HA -0.108 4.631 4.740 -0.002 0.000 0.184 53 N C 0.839 176.346 175.510 -0.005 0.000 1.037 53 N CA 0.691 53.733 53.050 -0.014 0.000 0.896 53 N CB 0.104 38.575 38.487 -0.026 0.000 0.959 53 N HN 0.223 nan 8.380 nan 0.000 0.442 54 K N -0.116 120.286 120.400 0.003 0.000 2.459 54 K HA 0.040 4.359 4.320 -0.002 0.000 0.193 54 K C 0.286 176.892 176.600 0.010 0.000 1.030 54 K CA 0.166 56.456 56.287 0.005 0.000 1.026 54 K CB 0.247 32.750 32.500 0.006 0.000 0.809 54 K HN -0.011 nan 8.250 nan 0.000 0.504 55 N N 1.362 120.071 118.700 0.015 0.000 2.576 55 N HA 0.006 4.745 4.740 -0.002 0.000 0.269 55 N C -0.007 175.522 175.510 0.031 0.000 1.058 55 N CA 0.006 53.070 53.050 0.023 0.000 0.860 55 N CB 1.356 39.860 38.487 0.029 0.000 1.249 55 N HN 0.007 nan 8.380 nan 0.000 0.525 56 E N 2.353 122.569 120.200 0.027 0.000 2.147 56 E HA -0.205 4.144 4.350 -0.002 0.000 0.199 56 E C 0.744 177.377 176.600 0.055 0.000 1.005 56 E CA 1.417 57.837 56.400 0.034 0.000 0.810 56 E CB 0.380 30.096 29.700 0.027 0.000 0.736 56 E HN 0.530 nan 8.360 nan 0.000 0.460 57 K N -0.260 120.171 120.400 0.052 0.000 2.147 57 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 57 K C 2.052 178.714 176.600 0.104 0.000 1.049 57 K CA 1.049 57.373 56.287 0.063 0.000 0.936 57 K CB 0.123 32.651 32.500 0.047 0.000 0.722 57 K HN 0.052 nan 8.250 nan 0.000 0.446 58 V N 1.599 121.573 119.914 0.100 0.000 2.379 58 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 58 V C 2.123 178.303 176.094 0.144 0.000 1.044 58 V CA 1.206 63.580 62.300 0.123 0.000 1.036 58 V CB -0.306 31.559 31.823 0.070 0.000 0.664 58 V HN 0.244 nan 8.190 nan 0.000 0.453 59 I N 0.423 121.067 120.570 0.124 0.000 2.226 59 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 59 I C 2.484 178.752 176.117 0.252 0.000 1.100 59 I CA 1.569 62.972 61.300 0.171 0.000 1.374 59 I CB -1.294 36.760 38.000 0.090 0.000 1.057 59 I HN 0.475 nan 8.210 nan 0.000 0.413 60 E N -0.600 119.708 120.200 0.181 0.000 2.153 60 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 60 E C 2.094 178.792 176.600 0.163 0.000 0.988 60 E CA 1.029 57.522 56.400 0.156 0.000 0.811 60 E CB -0.329 29.426 29.700 0.091 0.000 0.746 60 E HN 0.630 nan 8.360 nan 0.000 0.466 61 H N 0.524 119.632 119.070 0.064 0.000 2.357 61 H HA -0.035 4.520 4.556 -0.002 0.000 0.301 61 H C 2.170 177.521 175.328 0.037 0.000 1.082 61 H CA 0.986 57.057 56.048 0.038 0.000 1.342 61 H CB 0.179 29.960 29.762 0.033 0.000 1.389 61 H HN 0.059 nan 8.280 nan 0.000 0.511 62 I N 0.198 120.893 120.570 0.209 0.000 2.208 62 I HA -0.308 3.861 4.170 -0.002 0.000 0.245 62 I C 2.616 178.756 176.117 0.038 0.000 1.097 62 I CA 1.215 62.596 61.300 0.135 0.000 1.363 62 I CB -0.213 37.938 38.000 0.250 0.000 1.051 62 I HN 0.409 nan 8.210 nan 0.000 0.413 63 M N 1.566 121.176 119.600 0.017 0.000 2.065 63 M HA -0.279 4.200 4.480 -0.002 0.000 0.259 63 M C 2.182 178.397 176.300 -0.142 0.000 1.071 63 M CA 2.299 57.435 55.300 -0.274 0.000 1.109 63 M CB -0.414 32.124 32.600 -0.103 0.000 1.313 63 M HN 0.149 nan 8.290 nan 0.000 0.408 64 E N -0.187 120.003 120.200 -0.017 0.000 2.085 64 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 64 E C 1.657 178.263 176.600 0.009 0.000 0.994 64 E CA 2.264 58.664 56.400 -0.000 0.000 0.801 64 E CB -0.628 29.085 29.700 0.021 0.000 0.743 64 E HN 0.703 nan 8.360 nan 0.000 0.453 65 D N -0.768 119.663 120.400 0.051 0.000 2.144 65 D HA -0.089 4.550 4.640 -0.002 0.000 0.199 65 D C 1.756 178.036 176.300 -0.033 0.000 0.984 65 D CA 1.133 55.150 54.000 0.027 0.000 0.834 65 D CB 0.005 40.821 40.800 0.026 0.000 0.955 65 D HN 0.300 nan 8.370 nan 0.000 0.465 66 L N -0.348 120.828 121.223 -0.079 0.000 2.341 66 L HA 0.018 4.357 4.340 -0.002 0.000 0.214 66 L C 0.722 177.538 176.870 -0.089 0.000 1.115 66 L CA 0.228 55.005 54.840 -0.106 0.000 0.820 66 L CB -0.116 41.839 42.059 -0.173 0.000 0.944 66 L HN -0.040 nan 8.230 nan 0.000 0.452 67 D N 0.542 120.891 120.400 -0.085 0.000 2.545 67 D HA -0.028 4.611 4.640 -0.002 0.000 0.227 67 D C 1.514 177.793 176.300 -0.035 0.000 1.150 67 D CA 0.135 54.100 54.000 -0.058 0.000 1.046 67 D CB 0.553 41.319 40.800 -0.057 0.000 1.098 67 D HN 0.166 nan 8.370 nan 0.000 0.502 68 T N -0.229 114.305 114.554 -0.033 0.000 2.962 68 T HA -0.197 4.152 4.350 -0.002 0.000 0.270 68 T C 1.304 175.995 174.700 -0.015 0.000 1.088 68 T CA 0.745 62.830 62.100 -0.024 0.000 1.127 68 T CB -0.147 68.705 68.868 -0.027 0.000 0.883 68 T HN 0.336 nan 8.240 nan 0.000 0.493 69 N N 1.590 120.282 118.700 -0.012 0.000 2.280 69 N HA 0.286 5.025 4.740 -0.002 0.000 0.192 69 N C 0.978 176.486 175.510 -0.003 0.000 1.109 69 N CA 0.459 53.506 53.050 -0.005 0.000 0.855 69 N CB -0.200 38.287 38.487 -0.000 0.000 0.974 69 N HN 0.600 nan 8.380 nan 0.000 0.482 70 A N 1.433 124.248 122.820 -0.008 0.000 2.704 70 A HA -0.210 4.109 4.320 -0.002 0.000 0.299 70 A C 0.561 178.144 177.584 -0.002 0.000 1.507 70 A CA 1.237 53.269 52.037 -0.007 0.000 0.776 70 A CB -2.152 16.845 19.000 -0.006 0.000 1.027 70 A HN 0.706 nan 8.150 nan 0.000 0.475 71 D N -0.853 119.547 120.400 0.001 0.000 2.388 71 D HA 0.197 4.836 4.640 -0.002 0.000 0.221 71 D C 0.574 176.880 176.300 0.009 0.000 1.133 71 D CA 0.276 54.281 54.000 0.009 0.000 0.831 71 D CB -0.318 40.492 40.800 0.017 0.000 0.962 71 D HN 0.661 nan 8.370 nan 0.000 0.502 72 K N -0.572 119.828 120.400 -0.001 0.000 3.160 72 K HA -0.173 4.146 4.320 -0.002 0.000 0.280 72 K C -0.431 176.169 176.600 0.000 0.000 1.154 72 K CA 0.786 57.072 56.287 -0.002 0.000 0.822 72 K CB -1.150 31.355 32.500 0.007 0.000 1.239 72 K HN 0.355 nan 8.250 nan 0.000 0.489 73 Q N 0.006 119.805 119.800 -0.002 0.000 2.379 73 Q HA 0.473 4.812 4.340 -0.002 0.000 0.278 73 Q C -0.638 175.365 176.000 0.004 0.000 1.068 73 Q CA -0.693 55.113 55.803 0.005 0.000 0.816 73 Q CB 2.052 30.799 28.738 0.016 0.000 1.387 73 Q HN 0.142 nan 8.270 nan 0.000 0.413 74 L N 1.851 123.091 121.223 0.029 0.000 2.287 74 L HA 0.405 4.744 4.340 -0.002 0.000 0.287 74 L C 0.629 177.621 176.870 0.202 0.000 1.022 74 L CA -0.594 54.295 54.840 0.080 0.000 0.814 74 L CB 1.479 43.593 42.059 0.091 0.000 1.217 74 L HN 0.675 nan 8.230 nan 0.000 0.420 75 S N 1.640 117.419 115.700 0.131 0.000 2.624 75 S HA 0.180 4.649 4.470 -0.002 0.000 0.263 75 S C 0.884 175.505 174.600 0.035 0.000 1.287 75 S CA -0.511 57.769 58.200 0.133 0.000 0.990 75 S CB 0.888 64.116 63.200 0.046 0.000 0.950 75 S HN 0.520 nan 8.310 nan 0.000 0.561 76 F N 1.283 120.967 119.950 -0.443 0.000 2.126 76 F HA -0.096 4.430 4.527 -0.002 0.000 0.299 76 F C 2.506 178.129 175.800 -0.295 0.000 1.096 76 F CA 2.144 59.588 58.000 -0.926 0.000 1.255 76 F CB -0.568 37.905 39.000 -0.879 0.000 0.997 76 F HN 0.952 nan 8.300 nan 0.000 0.479 77 E N 0.024 120.111 120.200 -0.188 0.000 2.118 77 E HA -0.255 4.094 4.350 -0.002 0.000 0.195 77 E C 1.941 178.437 176.600 -0.175 0.000 0.992 77 E CA 1.812 58.107 56.400 -0.175 0.000 0.804 77 E CB -0.251 29.420 29.700 -0.047 0.000 0.741 77 E HN 0.647 nan 8.360 nan 0.000 0.458 78 E N -0.344 119.795 120.200 -0.101 0.000 2.112 78 E HA -0.126 4.223 4.350 -0.002 0.000 0.190 78 E C 1.837 178.390 176.600 -0.078 0.000 0.979 78 E CA 0.788 57.145 56.400 -0.073 0.000 0.814 78 E CB -0.236 29.448 29.700 -0.027 0.000 0.762 78 E HN 0.290 nan 8.360 nan 0.000 0.460 79 F N 2.591 122.428 119.950 -0.190 0.000 2.102 79 F HA -0.170 4.356 4.527 -0.002 0.000 0.298 79 F C 2.166 177.857 175.800 -0.182 0.000 1.105 79 F CA 1.506 59.433 58.000 -0.122 0.000 1.239 79 F CB -0.292 38.720 39.000 0.020 0.000 0.991 79 F HN -0.047 nan 8.300 nan 0.000 0.474 80 I N -1.747 118.509 120.570 -0.524 0.000 2.530 80 I HA -0.277 3.892 4.170 -0.002 0.000 0.257 80 I C 1.824 177.703 176.117 -0.397 0.000 1.179 80 I CA 1.060 62.021 61.300 -0.566 0.000 1.440 80 I CB -0.781 36.887 38.000 -0.553 0.000 1.087 80 I HN 0.140 nan 8.210 nan 0.000 0.440 81 M N 1.001 120.417 119.600 -0.307 0.000 2.446 81 M HA -0.102 4.377 4.480 -0.002 0.000 0.263 81 M C 2.186 178.361 176.300 -0.209 0.000 1.066 81 M CA 1.261 56.435 55.300 -0.209 0.000 1.087 81 M CB -1.314 31.195 32.600 -0.153 0.000 1.406 81 M HN 0.446 nan 8.290 nan 0.000 0.459 82 L N 0.539 121.585 121.223 -0.295 0.000 2.131 82 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 82 L C 2.144 178.909 176.870 -0.175 0.000 1.092 82 L CA 1.643 56.347 54.840 -0.226 0.000 0.759 82 L CB -0.487 41.396 42.059 -0.294 0.000 0.903 82 L HN 0.239 nan 8.230 nan 0.000 0.435 83 M N -1.022 118.457 119.600 -0.203 0.000 2.202 83 M HA -0.185 4.294 4.480 -0.002 0.000 0.262 83 M C 2.069 178.307 176.300 -0.104 0.000 1.063 83 M CA 1.717 56.944 55.300 -0.122 0.000 1.097 83 M CB -0.504 32.031 32.600 -0.109 0.000 1.382 83 M HN 0.458 nan 8.290 nan 0.000 0.413 84 A N -0.448 122.306 122.820 -0.110 0.000 2.169 84 A HA -0.002 4.317 4.320 -0.002 0.000 0.212 84 A C 1.948 179.479 177.584 -0.087 0.000 1.153 84 A CA 0.688 52.671 52.037 -0.091 0.000 0.756 84 A CB -0.234 18.714 19.000 -0.086 0.000 0.813 84 A HN 0.297 nan 8.150 nan 0.000 0.471 85 R N -0.858 119.587 120.500 -0.092 0.000 2.276 85 R HA 0.200 4.539 4.340 -0.002 0.000 0.196 85 R C 0.038 176.284 176.300 -0.090 0.000 0.961 85 R CA -0.003 56.048 56.100 -0.082 0.000 1.024 85 R CB -0.693 29.563 30.300 -0.073 0.000 0.940 85 R HN 0.359 nan 8.270 nan 0.000 0.480 86 L N 0.000 121.157 121.223 -0.110 0.000 2.949 86 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 86 L CA 0.000 54.747 54.840 -0.155 0.000 0.813 86 L CB 0.000 41.924 42.059 -0.225 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502