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 2x9s_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.610 176.600 0.017 0.000 0.000 2 K CA 0.000 56.299 56.287 0.021 0.000 0.000 2 K CB 0.000 32.516 32.500 0.026 0.000 0.000 3 L N 0.935 122.165 121.223 0.011 0.000 2.005 3 L HA 0.014 4.354 4.340 0.000 0.000 0.207 3 L C 1.872 178.747 176.870 0.008 0.000 1.072 3 L CA 2.081 56.926 54.840 0.009 0.000 0.744 3 L CB -0.441 41.621 42.059 0.005 0.000 0.895 3 L HN 0.398 nan 8.230 nan 0.000 0.433 4 S N -0.495 115.209 115.700 0.007 0.000 2.420 4 S HA -0.223 4.247 4.470 0.000 0.000 0.237 4 S C 1.562 176.166 174.600 0.007 0.000 1.023 4 S CA 1.679 59.882 58.200 0.006 0.000 0.991 4 S CB -0.237 62.966 63.200 0.005 0.000 0.792 4 S HN 0.562 nan 8.310 nan 0.000 0.488 5 E N 0.264 120.470 120.200 0.009 0.000 2.005 5 E HA -0.067 4.283 4.350 0.000 0.000 0.191 5 E C 2.158 178.763 176.600 0.009 0.000 0.987 5 E CA 1.337 57.743 56.400 0.009 0.000 0.814 5 E CB -0.516 29.192 29.700 0.012 0.000 0.772 5 E HN 0.329 nan 8.360 nan 0.000 0.453 6 V N 2.674 122.595 119.914 0.011 0.000 2.317 6 V HA -0.346 3.773 4.120 0.000 0.000 0.251 6 V C 2.523 178.622 176.094 0.008 0.000 1.065 6 V CA 2.523 64.829 62.300 0.011 0.000 1.049 6 V CB -1.081 30.750 31.823 0.013 0.000 0.651 6 V HN 0.342 nan 8.190 nan 0.000 0.450 7 R N 0.811 121.316 120.500 0.007 0.000 2.170 7 R HA -0.217 4.123 4.340 0.000 0.000 0.242 7 R C 2.126 178.428 176.300 0.005 0.000 1.145 7 R CA 1.797 57.900 56.100 0.006 0.000 0.984 7 R CB -0.539 29.764 30.300 0.005 0.000 0.869 7 R HN 0.426 nan 8.270 nan 0.000 0.455 8 K N 1.059 121.463 120.400 0.005 0.000 1.991 8 K HA -0.117 4.203 4.320 0.000 0.000 0.207 8 K C 2.261 178.863 176.600 0.004 0.000 1.045 8 K CA 1.806 58.095 56.287 0.004 0.000 0.937 8 K CB -0.173 32.330 32.500 0.004 0.000 0.720 8 K HN 0.331 nan 8.250 nan 0.000 0.438 9 Q N 0.889 120.692 119.800 0.005 0.000 2.207 9 Q HA -0.245 4.095 4.340 0.000 0.000 0.215 9 Q C 2.003 178.005 176.000 0.004 0.000 1.006 9 Q CA 1.506 57.312 55.803 0.004 0.000 0.903 9 Q CB -0.517 28.225 28.738 0.006 0.000 0.947 9 Q HN 0.286 nan 8.270 nan 0.000 0.414 10 L N 0.429 121.655 121.223 0.004 0.000 1.876 10 L HA -0.225 4.115 4.340 0.000 0.000 0.242 10 L C 2.254 179.126 176.870 0.003 0.000 1.068 10 L CA 1.009 55.851 54.840 0.004 0.000 0.971 10 L CB -0.621 41.440 42.059 0.004 0.000 0.943 10 L HN 0.232 nan 8.230 nan 0.000 0.466 11 E N -0.265 119.937 120.200 0.003 0.000 2.172 11 E HA -0.350 4.000 4.350 0.000 0.000 0.213 11 E C 2.029 178.630 176.600 0.002 0.000 1.051 11 E CA 1.939 58.340 56.400 0.002 0.000 0.860 11 E CB -0.155 29.547 29.700 0.002 0.000 0.755 11 E HN 0.377 nan 8.360 nan 0.000 0.462 12 E N 0.327 120.529 120.200 0.002 0.000 2.065 12 E HA -0.240 4.110 4.350 0.000 0.000 0.201 12 E C 1.811 178.412 176.600 0.002 0.000 1.016 12 E CA 1.750 58.151 56.400 0.002 0.000 0.818 12 E CB -0.196 29.505 29.700 0.002 0.000 0.749 12 E HN 0.279 nan 8.360 nan 0.000 0.453 13 A N 0.884 123.705 122.820 0.002 0.000 2.021 13 A HA 0.018 4.338 4.320 0.000 0.000 0.216 13 A C 2.040 179.625 177.584 0.002 0.000 1.163 13 A CA 0.379 52.417 52.037 0.002 0.000 0.676 13 A CB -0.304 18.697 19.000 0.002 0.000 0.818 13 A HN 0.126 nan 8.150 nan 0.000 0.453 14 R N -0.046 120.455 120.500 0.002 0.000 2.416 14 R HA -0.092 4.248 4.340 0.000 0.000 0.205 14 R C 0.636 176.937 176.300 0.001 0.000 1.150 14 R CA 1.377 57.478 56.100 0.002 0.000 1.139 14 R CB -0.253 30.048 30.300 0.002 0.000 0.861 14 R HN 0.811 nan 8.270 nan 0.000 0.480 15 K N -2.086 118.314 120.400 0.001 0.000 2.608 15 K HA 0.110 4.430 4.320 0.000 0.000 0.209 15 K C 0.571 177.171 176.600 0.001 0.000 1.369 15 K CA -0.213 56.074 56.287 0.001 0.000 1.029 15 K CB 0.076 32.577 32.500 0.001 0.000 1.139 15 K HN -0.005 nan 8.250 nan 0.000 0.623 16 L N 3.014 124.238 121.223 0.001 0.000 2.855 16 L HA 0.081 4.421 4.340 0.000 0.000 0.257 16 L C 0.074 176.944 176.870 0.000 0.000 1.206 16 L CA 0.216 55.056 54.840 0.000 0.000 1.042 16 L CB -1.177 40.882 42.059 0.000 0.000 1.321 16 L HN 0.557 nan 8.230 nan 0.000 0.417 17 S N -0.324 115.376 115.700 0.000 0.000 3.493 17 S HA -0.094 4.376 4.470 0.000 0.000 0.825 17 S C -1.792 172.808 174.600 0.000 0.000 1.181 17 S CA -0.209 57.991 58.200 0.000 0.000 1.045 17 S CB -0.601 62.599 63.200 -0.000 0.000 0.630 17 S HN 0.319 nan 8.310 nan 0.000 0.345 18 P HA 0.057 nan 4.420 nan 0.000 0.221 18 P C 1.601 178.902 177.300 0.001 0.000 1.155 18 P CA 1.469 64.570 63.100 0.001 0.000 0.812 18 P CB -0.174 31.526 31.700 0.001 0.000 0.801 19 V N 1.264 121.178 119.914 0.000 0.000 2.251 19 V HA -0.192 3.928 4.120 0.000 0.000 0.233 19 V C 2.617 178.711 176.094 -0.000 0.000 1.041 19 V CA 2.041 64.341 62.300 -0.000 0.000 1.000 19 V CB -1.783 30.040 31.823 -0.000 0.000 0.643 19 V HN 0.101 nan 8.190 nan 0.000 0.460 20 E N 0.707 120.907 120.200 -0.001 0.000 2.435 20 E HA -0.328 4.022 4.350 0.000 0.000 0.242 20 E C 1.638 178.237 176.600 -0.001 0.000 1.125 20 E CA 2.378 58.777 56.400 -0.001 0.000 1.067 20 E CB -0.986 28.713 29.700 -0.001 0.000 0.903 20 E HN 0.585 nan 8.360 nan 0.000 0.466 21 L N 0.386 121.609 121.223 -0.000 0.000 2.556 21 L HA -0.200 4.140 4.340 0.000 0.000 0.230 21 L C 2.063 178.933 176.870 0.000 0.000 1.163 21 L CA 1.099 55.939 54.840 0.000 0.000 0.819 21 L CB -0.652 41.408 42.059 0.001 0.000 0.939 21 L HN 0.176 nan 8.230 nan 0.000 0.452 22 E N 0.641 120.841 120.200 -0.000 0.000 2.024 22 E HA -0.103 4.247 4.350 0.000 0.000 0.190 22 E C 2.030 178.630 176.600 -0.001 0.000 0.974 22 E CA 0.813 57.213 56.400 -0.000 0.000 0.810 22 E CB -0.268 29.432 29.700 -0.001 0.000 0.775 22 E HN 0.392 nan 8.360 nan 0.000 0.453 23 K N 0.724 121.122 120.400 -0.002 0.000 2.059 23 K HA -0.190 4.130 4.320 0.000 0.000 0.212 23 K C 2.203 178.800 176.600 -0.004 0.000 1.050 23 K CA 1.162 57.447 56.287 -0.004 0.000 0.927 23 K CB -0.358 32.139 32.500 -0.004 0.000 0.714 23 K HN -0.036 nan 8.250 nan 0.000 0.447 24 L N 1.090 122.312 121.223 -0.003 0.000 1.970 24 L HA -0.204 4.136 4.340 0.000 0.000 0.212 24 L C 2.189 179.058 176.870 -0.002 0.000 1.071 24 L CA 1.575 56.414 54.840 -0.003 0.000 0.751 24 L CB -0.668 41.390 42.059 -0.001 0.000 0.889 24 L HN -0.045 nan 8.230 nan 0.000 0.432 25 V N -0.005 119.909 119.914 -0.000 0.000 2.252 25 V HA -0.364 3.756 4.120 0.000 0.000 0.249 25 V C 2.716 178.810 176.094 0.000 0.000 1.056 25 V CA 2.272 64.573 62.300 0.001 0.000 1.022 25 V CB -0.654 31.171 31.823 0.002 0.000 0.641 25 V HN 0.469 nan 8.190 nan 0.000 0.445 26 R N -0.207 120.293 120.500 -0.001 0.000 2.103 26 R HA -0.236 4.104 4.340 0.000 0.000 0.234 26 R C 2.339 178.636 176.300 -0.005 0.000 1.132 26 R CA 2.264 58.363 56.100 -0.002 0.000 0.925 26 R CB -0.519 29.779 30.300 -0.003 0.000 0.842 26 R HN 0.641 nan 8.270 nan 0.000 0.430 27 E N 0.421 120.617 120.200 -0.007 0.000 2.058 27 E HA -0.184 4.166 4.350 0.000 0.000 0.194 27 E C 2.077 178.671 176.600 -0.010 0.000 0.997 27 E CA 0.921 57.315 56.400 -0.011 0.000 0.801 27 E CB -0.007 29.687 29.700 -0.011 0.000 0.746 27 E HN 0.151 nan 8.360 nan 0.000 0.450 28 K N 1.192 121.588 120.400 -0.006 0.000 2.074 28 K HA -0.171 4.149 4.320 0.000 0.000 0.209 28 K C 1.983 178.582 176.600 -0.003 0.000 1.048 28 K CA 1.213 57.497 56.287 -0.005 0.000 0.926 28 K CB -0.247 32.252 32.500 -0.001 0.000 0.713 28 K HN 0.098 nan 8.250 nan 0.000 0.444 29 K N 0.339 120.739 120.400 -0.000 0.000 2.057 29 K HA -0.131 4.189 4.320 0.000 0.000 0.206 29 K C 2.241 178.842 176.600 0.002 0.000 1.050 29 K CA 0.998 57.288 56.287 0.005 0.000 0.935 29 K CB -0.137 32.368 32.500 0.008 0.000 0.715 29 K HN 0.093 nan 8.250 nan 0.000 0.439 30 R N 1.723 122.218 120.500 -0.009 0.000 2.117 30 R HA -0.204 4.136 4.340 0.000 0.000 0.243 30 R C 1.719 178.001 176.300 -0.030 0.000 1.143 30 R CA 1.741 57.826 56.100 -0.024 0.000 0.968 30 R CB -0.015 30.265 30.300 -0.034 0.000 0.863 30 R HN 0.261 nan 8.270 nan 0.000 0.444 31 E N 0.619 120.806 120.200 -0.020 0.000 2.023 31 E HA -0.258 4.092 4.350 0.000 0.000 0.196 31 E C 2.117 178.713 176.600 -0.007 0.000 1.003 31 E CA 1.635 58.023 56.400 -0.020 0.000 0.809 31 E CB -0.276 29.415 29.700 -0.015 0.000 0.755 31 E HN 0.353 nan 8.360 nan 0.000 0.449 32 L N 0.740 121.967 121.223 0.007 0.000 1.978 32 L HA -0.312 4.028 4.340 0.000 0.000 0.218 32 L C 2.774 179.676 176.870 0.054 0.000 1.075 32 L CA 1.796 56.651 54.840 0.025 0.000 0.767 32 L CB -0.263 41.812 42.059 0.027 0.000 0.890 32 L HN 0.300 nan 8.230 nan 0.000 0.434 33 M N -0.322 119.315 119.600 0.062 0.000 2.151 33 M HA -0.362 4.118 4.480 0.000 0.000 0.256 33 M C 2.084 178.457 176.300 0.121 0.000 1.072 33 M CA 2.660 58.039 55.300 0.131 0.000 1.090 33 M CB -0.332 32.311 32.600 0.071 0.000 1.294 33 M HN 0.331 nan 8.290 nan 0.000 0.415 34 E N 0.435 120.612 120.200 -0.039 0.000 2.048 34 E HA -0.245 4.105 4.350 0.000 0.000 0.202 34 E C 1.772 178.393 176.600 0.036 0.000 1.021 34 E CA 2.676 59.023 56.400 -0.089 0.000 0.825 34 E CB -0.875 28.773 29.700 -0.086 0.000 0.756 34 E HN 0.716 nan 8.360 nan 0.000 0.454 35 L N -0.081 121.164 121.223 0.037 0.000 2.051 35 L HA -0.259 4.081 4.340 0.000 0.000 0.214 35 L C 2.886 179.812 176.870 0.093 0.000 1.076 35 L CA 1.903 56.771 54.840 0.046 0.000 0.758 35 L CB -0.710 41.362 42.059 0.021 0.000 0.890 35 L HN 0.185 nan 8.230 nan 0.000 0.433 36 R N -0.339 120.249 120.500 0.146 0.000 2.088 36 R HA -0.175 4.165 4.340 0.000 0.000 0.232 36 R C 2.353 178.772 176.300 0.198 0.000 1.136 36 R CA 1.856 58.050 56.100 0.157 0.000 0.926 36 R CB -0.574 29.830 30.300 0.174 0.000 0.837 36 R HN 0.159 nan 8.270 nan 0.000 0.429 37 F N 1.656 121.602 119.950 -0.006 0.000 2.091 37 F HA -0.266 4.261 4.527 0.000 0.000 0.299 37 F C 2.754 178.550 175.800 -0.006 0.000 1.103 37 F CA 1.295 59.292 58.000 -0.005 0.000 1.228 37 F CB -0.819 38.178 39.000 -0.005 0.000 0.984 37 F HN 0.032 nan 8.300 nan 0.000 0.477 38 Q N -0.095 119.829 119.800 0.207 0.000 2.173 38 Q HA -0.222 4.118 4.340 0.000 0.000 0.208 38 Q C 2.435 178.475 176.000 0.067 0.000 0.989 38 Q CA 1.771 57.633 55.803 0.099 0.000 0.872 38 Q CB -0.958 27.814 28.738 0.057 0.000 0.909 38 Q HN 0.501 nan 8.270 nan 0.000 0.420 39 A N 0.734 123.592 122.820 0.063 0.000 1.887 39 A HA -0.082 4.238 4.320 0.000 0.000 0.212 39 A C 2.367 179.961 177.584 0.016 0.000 1.198 39 A CA 1.402 53.458 52.037 0.032 0.000 0.628 39 A CB -0.594 18.422 19.000 0.025 0.000 0.847 39 A HN 0.459 nan 8.150 nan 0.000 0.449 40 S N 1.534 117.236 115.700 0.002 0.000 2.374 40 S HA -0.218 4.252 4.470 0.000 0.000 0.227 40 S C 1.577 176.167 174.600 -0.016 0.000 1.037 40 S CA 1.440 59.622 58.200 -0.030 0.000 1.024 40 S CB -1.239 61.906 63.200 -0.092 0.000 0.861 40 S HN 0.950 nan 8.310 nan 0.000 0.456 41 I N -0.491 120.082 120.570 0.005 0.000 3.472 41 I HA 0.394 4.564 4.170 0.000 0.000 0.313 41 I C 1.462 177.586 176.117 0.012 0.000 1.173 41 I CA 0.114 61.422 61.300 0.013 0.000 1.198 41 I CB -1.686 36.337 38.000 0.038 0.000 0.992 41 I HN 0.479 nan 8.210 nan 0.000 0.538 42 G N 1.956 110.760 108.800 0.006 0.000 3.274 42 G HA2 -0.343 3.617 3.960 0.000 0.000 0.313 42 G HA3 -0.343 3.617 3.960 0.000 0.000 0.313 42 G C 0.155 175.061 174.900 0.011 0.000 1.295 42 G CA 0.496 45.600 45.100 0.006 0.000 1.004 42 G HN 0.631 nan 8.290 nan 0.000 0.614 43 Q N 0.302 120.109 119.800 0.011 0.000 2.407 43 Q HA 0.692 5.032 4.340 0.000 0.000 0.214 43 Q C 0.578 176.587 176.000 0.015 0.000 1.043 43 Q CA 0.109 55.919 55.803 0.012 0.000 0.983 43 Q CB 0.817 29.561 28.738 0.010 0.000 1.211 43 Q HN 1.057 nan 8.270 nan 0.000 0.564 44 L N -0.102 121.129 121.223 0.012 0.000 3.624 44 L HA -0.193 4.147 4.340 0.000 0.000 0.425 44 L C -1.122 175.756 176.870 0.012 0.000 1.247 44 L CA 0.182 55.029 54.840 0.012 0.000 0.861 44 L CB -2.318 39.752 42.059 0.018 0.000 1.965 44 L HN 0.820 nan 8.230 nan 0.000 0.751 45 S N -1.209 114.495 115.700 0.006 0.000 2.606 45 S HA 0.669 5.139 4.470 0.000 0.000 0.290 45 S C -1.332 173.265 174.600 -0.005 0.000 1.103 45 S CA -1.169 57.031 58.200 0.000 0.000 0.870 45 S CB 2.294 65.500 63.200 0.011 0.000 1.077 45 S HN 0.124 nan 8.310 nan 0.000 0.448 46 Q N 2.167 121.953 119.800 -0.024 0.000 2.309 46 Q HA 0.493 4.833 4.340 0.000 0.000 0.270 46 Q C 0.480 176.453 176.000 -0.045 0.000 1.023 46 Q CA -0.530 55.259 55.803 -0.023 0.000 0.758 46 Q CB 1.512 30.233 28.738 -0.027 0.000 1.247 46 Q HN 0.785 nan 8.270 nan 0.000 0.455 47 N N 1.845 120.556 118.700 0.018 0.000 0.994 47 N HA -0.316 4.424 4.740 0.000 0.000 0.153 47 N C 1.164 176.695 175.510 0.034 0.000 0.280 47 N CA 2.409 55.495 53.050 0.060 0.000 0.971 47 N CB -0.915 37.662 38.487 0.150 0.000 1.664 47 N HN 0.860 nan 8.380 nan 0.000 0.502 48 H N 0.801 119.875 119.070 0.007 0.000 2.561 48 H HA 0.002 4.558 4.556 0.000 0.000 0.289 48 H C 1.137 176.470 175.328 0.008 0.000 1.054 48 H CA 1.133 57.185 56.048 0.007 0.000 1.210 48 H CB -0.159 29.606 29.762 0.006 0.000 1.353 48 H HN 0.240 nan 8.280 nan 0.000 0.601 49 K N 1.028 121.208 120.400 -0.367 0.000 2.211 49 K HA -0.071 4.249 4.320 0.000 0.000 0.204 49 K C 2.223 178.767 176.600 -0.094 0.000 1.047 49 K CA 1.211 57.346 56.287 -0.254 0.000 0.935 49 K CB 0.033 32.425 32.500 -0.182 0.000 0.728 49 K HN 0.542 nan 8.250 nan 0.000 0.452 50 I N 0.022 120.564 120.570 -0.047 0.000 2.512 50 I HA -0.104 4.066 4.170 0.000 0.000 0.247 50 I C 2.101 178.229 176.117 0.019 0.000 1.094 50 I CA 0.397 61.694 61.300 -0.005 0.000 1.427 50 I CB -0.570 37.434 38.000 0.007 0.000 1.149 50 I HN 0.032 nan 8.210 nan 0.000 0.438 51 R N 1.187 121.712 120.500 0.042 0.000 2.395 51 R HA -0.080 4.260 4.340 0.000 0.000 0.203 51 R C 0.480 176.815 176.300 0.058 0.000 1.076 51 R CA 1.244 57.376 56.100 0.052 0.000 1.059 51 R CB -0.439 29.901 30.300 0.066 0.000 0.860 51 R HN 0.348 nan 8.270 nan 0.000 0.476 52 D N 0.454 120.885 120.400 0.051 0.000 2.840 52 D HA -0.002 4.638 4.640 0.000 0.000 0.277 52 D C 1.651 177.966 176.300 0.025 0.000 1.066 52 D CA 0.387 54.417 54.000 0.051 0.000 0.979 52 D CB -0.046 40.788 40.800 0.057 0.000 1.157 52 D HN 0.157 nan 8.370 nan 0.000 0.466 53 L N 0.619 121.848 121.223 0.010 0.000 2.275 53 L HA -0.066 4.274 4.340 0.000 0.000 0.215 53 L C 1.904 178.781 176.870 0.011 0.000 1.119 53 L CA 1.255 56.098 54.840 0.005 0.000 0.790 53 L CB 0.078 42.135 42.059 -0.003 0.000 0.919 53 L HN -0.063 nan 8.230 nan 0.000 0.443 54 K N -0.396 120.014 120.400 0.015 0.000 2.001 54 K HA -0.194 4.126 4.320 0.000 0.000 0.208 54 K C 2.236 178.845 176.600 0.016 0.000 1.048 54 K CA 1.179 57.476 56.287 0.016 0.000 0.932 54 K CB 0.025 32.536 32.500 0.019 0.000 0.715 54 K HN 0.125 nan 8.250 nan 0.000 0.437 55 R N 1.178 121.690 120.500 0.019 0.000 2.094 55 R HA -0.149 4.191 4.340 0.000 0.000 0.239 55 R C 2.283 178.592 176.300 0.014 0.000 1.137 55 R CA 1.703 57.814 56.100 0.018 0.000 0.943 55 R CB -0.578 29.735 30.300 0.022 0.000 0.850 55 R HN 0.323 nan 8.270 nan 0.000 0.433 56 Q N -0.227 119.582 119.800 0.014 0.000 2.029 56 Q HA -0.219 4.121 4.340 0.000 0.000 0.209 56 Q C 2.171 178.176 176.000 0.009 0.000 0.999 56 Q CA 2.066 57.875 55.803 0.011 0.000 0.857 56 Q CB -0.383 28.360 28.738 0.009 0.000 0.926 56 Q HN 0.380 nan 8.270 nan 0.000 0.415 57 I N 0.497 121.072 120.570 0.008 0.000 2.194 57 I HA -0.346 3.824 4.170 0.000 0.000 0.246 57 I C 2.464 178.585 176.117 0.008 0.000 1.093 57 I CA 1.113 62.418 61.300 0.008 0.000 1.355 57 I CB -0.594 37.411 38.000 0.008 0.000 1.046 57 I HN 0.220 nan 8.210 nan 0.000 0.413 58 A N 0.774 123.599 122.820 0.009 0.000 1.845 58 A HA -0.225 4.095 4.320 0.000 0.000 0.215 58 A C 2.440 180.028 177.584 0.007 0.000 1.195 58 A CA 1.614 53.656 52.037 0.008 0.000 0.616 58 A CB -0.708 18.297 19.000 0.009 0.000 0.832 58 A HN 0.272 nan 8.150 nan 0.000 0.443 59 R N -0.575 119.930 120.500 0.008 0.000 2.112 59 R HA -0.176 4.164 4.340 0.000 0.000 0.242 59 R C 2.171 178.474 176.300 0.006 0.000 1.137 59 R CA 1.832 57.936 56.100 0.007 0.000 0.944 59 R CB -0.694 29.610 30.300 0.007 0.000 0.857 59 R HN 0.582 nan 8.270 nan 0.000 0.435 60 L N 0.617 121.843 121.223 0.005 0.000 1.978 60 L HA -0.286 4.054 4.340 0.000 0.000 0.218 60 L C 2.535 179.407 176.870 0.004 0.000 1.075 60 L CA 1.651 56.494 54.840 0.004 0.000 0.767 60 L CB -0.825 41.236 42.059 0.004 0.000 0.890 60 L HN 0.277 nan 8.230 nan 0.000 0.434 61 L N -0.666 120.560 121.223 0.004 0.000 2.013 61 L HA -0.248 4.092 4.340 0.000 0.000 0.212 61 L C 2.678 179.550 176.870 0.004 0.000 1.073 61 L CA 1.829 56.671 54.840 0.004 0.000 0.753 61 L CB -1.272 40.790 42.059 0.005 0.000 0.890 61 L HN 0.347 nan 8.230 nan 0.000 0.432 62 T N -0.395 114.162 114.554 0.004 0.000 2.685 62 T HA -0.195 4.155 4.350 0.000 0.000 0.268 62 T C 1.957 176.659 174.700 0.003 0.000 1.034 62 T CA 1.650 63.752 62.100 0.004 0.000 1.149 62 T CB -0.379 68.492 68.868 0.004 0.000 0.860 62 T HN 0.110 nan 8.240 nan 0.000 0.449 63 V N 1.099 121.015 119.914 0.003 0.000 2.548 63 V HA -0.003 4.117 4.120 0.000 0.000 0.249 63 V C 2.342 178.438 176.094 0.002 0.000 1.055 63 V CA 0.993 63.294 62.300 0.003 0.000 1.065 63 V CB -0.572 31.253 31.823 0.003 0.000 0.681 63 V HN 0.421 nan 8.190 nan 0.000 0.462 64 L N 0.120 121.345 121.223 0.003 0.000 2.353 64 L HA -0.178 4.162 4.340 0.000 0.000 0.220 64 L C 2.124 178.996 176.870 0.002 0.000 1.133 64 L CA 1.292 56.134 54.840 0.002 0.000 0.798 64 L CB -0.276 41.785 42.059 0.002 0.000 0.922 64 L HN 0.443 nan 8.230 nan 0.000 0.445 65 N N -0.265 118.436 118.700 0.002 0.000 2.135 65 N HA -0.222 4.518 4.740 0.000 0.000 0.186 65 N C 1.658 177.169 175.510 0.002 0.000 1.027 65 N CA 1.279 54.331 53.050 0.002 0.000 0.849 65 N CB -0.098 38.391 38.487 0.003 0.000 1.002 65 N HN 0.336 nan 8.380 nan 0.000 0.425 66 E N 1.367 121.568 120.200 0.002 0.000 2.070 66 E HA -0.287 4.063 4.350 0.000 0.000 0.197 66 E C 1.159 177.760 176.600 0.002 0.000 1.004 66 E CA 1.191 57.592 56.400 0.002 0.000 0.805 66 E CB 0.108 29.809 29.700 0.002 0.000 0.744 66 E HN 0.131 nan 8.360 nan 0.000 0.451 67 K N 0.551 120.952 120.400 0.002 0.000 1.980 67 K HA -0.165 4.155 4.320 0.000 0.000 0.223 67 K C 2.074 178.674 176.600 0.001 0.000 1.052 67 K CA 1.439 57.727 56.287 0.001 0.000 0.974 67 K CB -0.719 31.782 32.500 0.001 0.000 0.734 67 K HN 0.175 nan 8.250 nan 0.000 0.447 68 R N 0.984 121.485 120.500 0.001 0.000 2.303 68 R HA -0.104 4.236 4.340 0.000 0.000 0.225 68 R C 1.568 177.869 176.300 0.001 0.000 1.114 68 R CA 0.545 56.645 56.100 0.001 0.000 1.007 68 R CB -0.548 29.753 30.300 0.002 0.000 0.861 68 R HN 0.259 nan 8.270 nan 0.000 0.471 69 R N 1.479 121.980 120.500 0.001 0.000 3.541 69 R HA -0.007 4.333 4.340 0.000 0.000 0.277 69 R C 0.193 176.494 176.300 0.001 0.000 1.539 69 R CA 0.211 56.312 56.100 0.001 0.000 1.338 69 R CB -0.102 30.199 30.300 0.001 0.000 1.343 69 R HN 0.334 nan 8.270 nan 0.000 0.623 70 Q N -2.241 117.560 119.800 0.001 0.000 1.929 70 Q HA 0.004 4.344 4.340 0.000 0.000 0.134 70 Q C -1.013 174.988 176.000 0.001 0.000 0.791 70 Q CA -0.288 55.516 55.803 0.001 0.000 0.585 70 Q CB -0.730 28.009 28.738 0.001 0.000 0.994 70 Q HN 0.157 nan 8.270 nan 0.000 0.370 71 N N 0.612 119.312 118.700 0.001 0.000 3.649 71 N HA 0.756 5.496 4.740 0.000 0.000 0.342 71 N C -0.316 175.194 175.510 0.001 0.000 1.609 71 N CA 0.353 53.403 53.050 0.001 0.000 0.692 71 N CB 0.912 39.399 38.487 0.001 0.000 2.712 71 N HN 0.476 nan 8.380 nan 0.000 0.598 72 A N 0.000 122.820 122.820 0.001 0.000 0.000 72 A HA 0.000 4.320 4.320 0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 0.001 0.000 0.000 72 A CB 0.000 19.000 19.000 0.001 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000