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 3izs_1_m DATA FIRST_RESID 1 DATA SEQUENCE MAKRTKKVGI TGKYGVRYGS SLRRQVKKLE IQQHARYDCS FCGKKTVKRG DATA SEQUENCE AAGIWTCSCC KKTVAGGAYT VSTAAAATVR STIRRLREMV EA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 A N 0.834 123.659 122.820 0.009 0.000 2.346 2 A HA 0.283 4.602 4.320 -0.002 0.000 0.255 2 A C 0.709 178.297 177.584 0.007 0.000 1.113 2 A CA 0.658 52.699 52.037 0.008 0.000 0.798 2 A CB -0.083 18.922 19.000 0.008 0.000 1.073 2 A HN 0.740 nan 8.150 nan 0.000 0.502 3 K N 0.083 120.487 120.400 0.006 0.000 2.520 3 K HA -0.118 4.200 4.320 -0.002 0.000 0.197 3 K C 0.626 177.230 176.600 0.007 0.000 1.043 3 K CA 1.146 57.436 56.287 0.006 0.000 0.944 3 K CB -0.250 32.253 32.500 0.005 0.000 0.770 3 K HN 0.546 nan 8.250 nan 0.000 0.480 4 R N 0.510 121.015 120.500 0.008 0.000 2.811 4 R HA 0.023 4.362 4.340 -0.002 0.000 0.265 4 R C 0.425 176.731 176.300 0.010 0.000 1.026 4 R CA 0.561 56.667 56.100 0.010 0.000 1.142 4 R CB 0.389 30.696 30.300 0.011 0.000 1.027 4 R HN 0.195 nan 8.270 nan 0.000 0.465 5 T N 1.269 115.829 114.554 0.011 0.000 3.178 5 T HA -0.009 4.340 4.350 -0.002 0.000 0.184 5 T C 0.917 175.624 174.700 0.012 0.000 0.752 5 T CA 0.224 62.330 62.100 0.011 0.000 2.066 5 T CB -0.135 68.740 68.868 0.012 0.000 2.261 5 T HN 0.514 nan 8.240 nan 0.000 0.422 6 K N 2.092 122.500 120.400 0.014 0.000 2.046 6 K HA 0.146 4.464 4.320 -0.002 0.000 0.197 6 K C 0.277 176.886 176.600 0.015 0.000 1.038 6 K CA 0.767 57.063 56.287 0.014 0.000 1.022 6 K CB -0.281 32.227 32.500 0.013 0.000 1.283 6 K HN 0.384 nan 8.250 nan 0.000 0.496 7 K N -0.793 119.618 120.400 0.018 0.000 2.610 7 K HA 0.219 4.537 4.320 -0.002 0.000 0.274 7 K C -0.218 176.395 176.600 0.023 0.000 1.049 7 K CA -0.386 55.912 56.287 0.017 0.000 0.945 7 K CB 1.416 33.924 32.500 0.014 0.000 1.313 7 K HN 0.146 nan 8.250 nan 0.000 0.463 8 V N 2.860 122.788 119.914 0.023 0.000 2.232 8 V HA 0.045 4.163 4.120 -0.002 0.000 0.239 8 V C 1.743 177.848 176.094 0.019 0.000 1.040 8 V CA 2.121 64.436 62.300 0.025 0.000 0.996 8 V CB -1.019 30.812 31.823 0.013 0.000 0.638 8 V HN 1.146 nan 8.190 nan 0.000 0.453 9 G N -0.255 108.550 108.800 0.009 0.000 5.356 9 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.309 9 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.309 9 G C 1.047 175.944 174.900 -0.006 0.000 1.451 9 G CA 0.773 45.877 45.100 0.008 0.000 0.978 9 G HN 0.491 nan 8.290 nan 0.000 0.771 10 I N 1.035 121.590 120.570 -0.025 0.000 2.867 10 I HA 0.086 4.254 4.170 -0.002 0.000 0.265 10 I C 2.759 178.758 176.117 -0.197 0.000 1.162 10 I CA 1.901 63.147 61.300 -0.090 0.000 1.471 10 I CB -0.069 37.880 38.000 -0.086 0.000 1.123 10 I HN 0.424 nan 8.210 nan 0.000 0.440 11 T N 0.956 115.455 114.554 -0.093 0.000 2.714 11 T HA -0.232 4.117 4.350 -0.002 0.000 0.268 11 T C 1.742 176.353 174.700 -0.148 0.000 1.036 11 T CA 1.544 63.628 62.100 -0.027 0.000 1.148 11 T CB -1.056 67.889 68.868 0.128 0.000 0.856 11 T HN 0.634 nan 8.240 nan 0.000 0.462 12 G N 1.400 110.123 108.800 -0.129 0.000 2.475 12 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.220 12 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.220 12 G C 1.380 176.189 174.900 -0.151 0.000 1.125 12 G CA 1.315 46.359 45.100 -0.094 0.000 0.755 12 G HN 0.562 nan 8.290 nan 0.000 0.565 13 K N -0.538 119.670 120.400 -0.321 0.000 2.044 13 K HA -0.206 4.113 4.320 -0.002 0.000 0.210 13 K C 2.196 178.586 176.600 -0.349 0.000 1.049 13 K CA 1.569 57.620 56.287 -0.394 0.000 0.927 13 K CB -0.355 31.760 32.500 -0.641 0.000 0.713 13 K HN 0.370 nan 8.250 nan 0.000 0.443 14 Y N -0.448 119.785 120.300 -0.112 0.000 2.181 14 Y HA -0.032 4.517 4.550 -0.002 0.000 0.288 14 Y C 2.200 178.138 175.900 0.064 0.000 1.146 14 Y CA 1.076 59.094 58.100 -0.138 0.000 1.164 14 Y CB -0.707 37.614 38.460 -0.232 0.000 0.982 14 Y HN 0.487 nan 8.280 nan 0.000 0.515 15 G N -1.165 107.719 108.800 0.139 0.000 4.677 15 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.215 15 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.215 15 G C 0.912 175.897 174.900 0.141 0.000 1.506 15 G CA 0.651 45.823 45.100 0.121 0.000 1.016 15 G HN 0.229 nan 8.290 nan 0.000 0.653 16 V N 0.330 120.359 119.914 0.191 0.000 3.744 16 V HA 0.240 4.359 4.120 -0.002 0.000 0.183 16 V C 2.029 178.221 176.094 0.163 0.000 1.397 16 V CA 1.304 63.685 62.300 0.137 0.000 1.244 16 V CB -0.313 31.563 31.823 0.088 0.000 1.227 16 V HN 0.554 nan 8.190 nan 0.000 0.569 17 R N -0.310 120.298 120.500 0.180 0.000 0.631 17 R HA 0.030 4.368 4.340 -0.002 0.000 0.045 17 R C 1.305 177.690 176.300 0.141 0.000 0.423 17 R CA 1.707 57.864 56.100 0.096 0.000 2.169 17 R CB -0.942 29.337 30.300 -0.036 0.000 0.471 17 R HN 0.327 nan 8.270 nan 0.000 0.808 18 Y N -1.535 118.728 120.300 -0.061 0.000 3.301 18 Y HA -0.327 4.223 4.550 -0.000 0.000 0.459 18 Y C 1.002 176.823 175.900 -0.132 0.000 1.135 18 Y CA 2.036 60.048 58.100 -0.146 0.000 2.611 18 Y CB -1.717 36.538 38.460 -0.342 0.000 0.841 18 Y HN 0.930 nan 8.280 nan 0.000 0.522 19 G N -0.842 107.984 108.800 0.044 0.000 2.712 19 G HA2 -0.063 3.895 3.960 -0.002 0.000 0.686 19 G HA3 -0.063 3.895 3.960 -0.002 0.000 0.686 19 G C 0.457 175.359 174.900 0.004 0.000 1.321 19 G CA 0.276 45.381 45.100 0.009 0.000 0.813 19 G HN 0.815 nan 8.290 nan 0.000 0.599 20 S N -0.243 115.458 115.700 0.002 0.000 2.355 20 S HA -0.071 4.397 4.470 -0.002 0.000 0.222 20 S C 2.680 177.275 174.600 -0.009 0.000 1.031 20 S CA 2.339 60.541 58.200 0.003 0.000 0.993 20 S CB -0.329 62.873 63.200 0.004 0.000 0.859 20 S HN 1.108 nan 8.310 nan 0.000 0.453 21 S N 1.522 117.213 115.700 -0.015 0.000 2.348 21 S HA 0.029 4.498 4.470 -0.002 0.000 0.221 21 S C 1.830 176.409 174.600 -0.035 0.000 1.033 21 S CA 1.419 59.605 58.200 -0.022 0.000 1.010 21 S CB -0.546 62.641 63.200 -0.021 0.000 0.891 21 S HN 0.448 nan 8.310 nan 0.000 0.442 22 L N 1.293 122.492 121.223 -0.040 0.000 1.994 22 L HA -0.166 4.172 4.340 -0.002 0.000 0.208 22 L C 2.664 179.472 176.870 -0.103 0.000 1.071 22 L CA 1.767 56.572 54.840 -0.059 0.000 0.745 22 L CB -0.633 41.404 42.059 -0.037 0.000 0.892 22 L HN 0.354 nan 8.230 nan 0.000 0.431 23 R N 0.138 120.563 120.500 -0.126 0.000 2.152 23 R HA -0.189 4.149 4.340 -0.002 0.000 0.232 23 R C 2.091 178.370 176.300 -0.035 0.000 1.117 23 R CA 1.175 57.192 56.100 -0.138 0.000 0.981 23 R CB -0.621 29.622 30.300 -0.096 0.000 0.870 23 R HN 0.073 nan 8.270 nan 0.000 0.451 24 R N 0.656 121.137 120.500 -0.032 0.000 2.075 24 R HA -0.045 4.294 4.340 -0.002 0.000 0.232 24 R C 1.993 178.267 176.300 -0.043 0.000 1.126 24 R CA 1.741 57.827 56.100 -0.024 0.000 0.963 24 R CB -0.359 29.927 30.300 -0.022 0.000 0.858 24 R HN 0.366 nan 8.270 nan 0.000 0.435 25 Q N -0.774 118.988 119.800 -0.064 0.000 2.050 25 Q HA -0.068 4.271 4.340 -0.002 0.000 0.202 25 Q C 1.998 177.925 176.000 -0.122 0.000 0.980 25 Q CA 1.935 57.682 55.803 -0.093 0.000 0.840 25 Q CB -0.132 28.547 28.738 -0.099 0.000 0.898 25 Q HN 0.182 nan 8.270 nan 0.000 0.424 26 V N 0.753 120.608 119.914 -0.098 0.000 2.515 26 V HA -0.241 3.877 4.120 -0.002 0.000 0.250 26 V C 2.144 178.213 176.094 -0.042 0.000 1.058 26 V CA 1.824 64.078 62.300 -0.076 0.000 1.064 26 V CB -0.577 31.232 31.823 -0.024 0.000 0.675 26 V HN 0.338 nan 8.190 nan 0.000 0.461 27 K N 0.662 121.053 120.400 -0.016 0.000 2.026 27 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 27 K C 2.256 178.818 176.600 -0.063 0.000 1.048 27 K CA 1.622 57.897 56.287 -0.021 0.000 0.929 27 K CB -0.106 32.395 32.500 0.001 0.000 0.713 27 K HN 0.408 nan 8.250 nan 0.000 0.439 28 K N 0.514 120.871 120.400 -0.072 0.000 2.026 28 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 28 K C 2.125 178.674 176.600 -0.085 0.000 1.048 28 K CA 1.767 58.011 56.287 -0.072 0.000 0.929 28 K CB -0.209 32.250 32.500 -0.068 0.000 0.713 28 K HN 0.159 nan 8.250 nan 0.000 0.439 29 L N 0.400 121.541 121.223 -0.136 0.000 2.056 29 L HA -0.088 4.250 4.340 -0.002 0.000 0.207 29 L C 2.568 179.418 176.870 -0.034 0.000 1.078 29 L CA 1.335 56.103 54.840 -0.119 0.000 0.749 29 L CB -0.506 41.427 42.059 -0.210 0.000 0.901 29 L HN 0.183 nan 8.230 nan 0.000 0.433 30 E N 0.872 121.005 120.200 -0.111 0.000 2.051 30 E HA -0.164 4.185 4.350 -0.002 0.000 0.189 30 E C 2.353 178.682 176.600 -0.453 0.000 0.979 30 E CA 0.684 56.948 56.400 -0.227 0.000 0.803 30 E CB 0.040 29.617 29.700 -0.205 0.000 0.761 30 E HN 0.459 nan 8.360 nan 0.000 0.451 31 I N 0.892 121.292 120.570 -0.282 0.000 2.286 31 I HA -0.274 3.894 4.170 -0.002 0.000 0.248 31 I C 2.047 178.123 176.117 -0.068 0.000 1.115 31 I CA 1.024 62.207 61.300 -0.195 0.000 1.392 31 I CB 0.028 37.982 38.000 -0.076 0.000 1.065 31 I HN 0.233 nan 8.210 nan 0.000 0.418 32 Q N 0.029 119.804 119.800 -0.041 0.000 2.170 32 Q HA -0.290 4.048 4.340 -0.002 0.000 0.203 32 Q C 1.929 177.949 176.000 0.034 0.000 0.976 32 Q CA 1.443 57.247 55.803 0.001 0.000 0.858 32 Q CB -0.472 28.259 28.738 -0.012 0.000 0.907 32 Q HN 0.645 nan 8.270 nan 0.000 0.433 33 Q N 0.049 119.896 119.800 0.079 0.000 2.084 33 Q HA -0.184 4.155 4.340 -0.002 0.000 0.202 33 Q C 1.688 177.890 176.000 0.338 0.000 0.978 33 Q CA 1.308 57.265 55.803 0.257 0.000 0.844 33 Q CB -0.011 28.907 28.738 0.300 0.000 0.898 33 Q HN 0.649 nan 8.270 nan 0.000 0.426 34 H N -0.204 118.943 119.070 0.127 0.000 2.423 34 H HA 0.085 4.639 4.556 -0.002 0.000 0.297 34 H C 0.698 176.082 175.328 0.095 0.000 1.075 34 H CA -0.238 55.871 56.048 0.102 0.000 1.342 34 H CB 0.005 29.807 29.762 0.066 0.000 1.395 34 H HN 0.299 nan 8.280 nan 0.000 0.530 35 A N 2.022 124.960 122.820 0.196 0.000 2.565 35 A HA -0.010 4.308 4.320 -0.002 0.000 0.237 35 A C 0.264 177.939 177.584 0.152 0.000 1.053 35 A CA -0.081 52.038 52.037 0.138 0.000 0.755 35 A CB -0.003 19.057 19.000 0.099 0.000 0.980 35 A HN 0.412 nan 8.150 nan 0.000 0.506 36 R N 0.776 121.355 120.500 0.132 0.000 2.449 36 R HA 0.195 4.534 4.340 -0.002 0.000 0.296 36 R C -0.980 175.432 176.300 0.185 0.000 1.047 36 R CA 0.462 56.646 56.100 0.139 0.000 1.018 36 R CB 0.257 30.610 30.300 0.089 0.000 0.962 36 R HN 0.702 nan 8.270 nan 0.000 0.428 37 Y N 2.090 122.404 120.300 0.023 0.000 2.446 37 Y HA 0.157 4.705 4.550 -0.002 0.000 0.345 37 Y C -0.746 175.156 175.900 0.003 0.000 0.984 37 Y CA -1.753 56.342 58.100 -0.008 0.000 1.058 37 Y CB 1.311 39.740 38.460 -0.052 0.000 1.220 37 Y HN 0.670 nan 8.280 nan 0.000 0.455 38 D N 3.048 123.197 120.400 -0.418 0.000 2.304 38 D HA 0.223 4.862 4.640 -0.002 0.000 0.250 38 D C -0.452 175.661 176.300 -0.311 0.000 1.107 38 D CA -0.348 53.473 54.000 -0.298 0.000 0.885 38 D CB 0.949 41.606 40.800 -0.239 0.000 1.192 38 D HN 0.578 nan 8.370 nan 0.000 0.436 39 C N 2.713 121.979 119.300 -0.057 0.000 2.644 39 C HA 0.223 4.681 4.460 -0.002 0.000 0.417 39 C C 2.122 177.120 174.990 0.013 0.000 1.304 39 C CA -0.121 58.916 59.018 0.032 0.000 2.035 39 C CB 0.225 28.023 27.740 0.097 0.000 2.673 39 C HN 0.862 nan 8.230 nan 0.000 0.602 40 S N 2.459 118.192 115.700 0.055 0.000 2.368 40 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 40 S C 1.476 176.163 174.600 0.146 0.000 1.029 40 S CA 1.573 59.812 58.200 0.063 0.000 0.988 40 S CB -0.384 62.862 63.200 0.078 0.000 0.838 40 S HN 0.823 nan 8.310 nan 0.000 0.462 41 F N 2.074 122.023 119.950 -0.002 0.000 2.022 41 F HA -0.147 4.379 4.527 -0.002 0.000 0.293 41 F C 2.800 178.597 175.800 -0.006 0.000 1.142 41 F CA 1.979 59.980 58.000 0.002 0.000 1.177 41 F CB -0.857 38.152 39.000 0.016 0.000 0.982 41 F HN 0.507 nan 8.300 nan 0.000 0.473 42 C N -0.710 118.765 119.300 0.290 0.000 2.518 42 C HA 0.464 4.923 4.460 -0.002 0.000 0.279 42 C C 2.249 177.270 174.990 0.051 0.000 1.279 42 C CA 0.557 59.651 59.018 0.127 0.000 1.703 42 C CB -0.509 27.319 27.740 0.147 0.000 2.072 42 C HN 0.941 nan 8.230 nan 0.000 0.487 43 G N 0.210 109.034 108.800 0.041 0.000 2.179 43 G HA2 -0.126 3.832 3.960 -0.002 0.000 0.220 43 G HA3 -0.126 3.832 3.960 -0.002 0.000 0.220 43 G C -0.052 174.840 174.900 -0.012 0.000 0.990 43 G CA 0.072 45.167 45.100 -0.008 0.000 0.646 43 G HN 0.623 nan 8.290 nan 0.000 0.517 44 K N 0.616 121.025 120.400 0.016 0.000 2.202 44 K HA 0.308 4.626 4.320 -0.002 0.000 0.264 44 K C 0.496 177.106 176.600 0.015 0.000 1.010 44 K CA -0.329 55.969 56.287 0.018 0.000 0.940 44 K CB 0.745 33.267 32.500 0.038 0.000 0.983 44 K HN 0.237 nan 8.250 nan 0.000 0.475 45 K N 2.003 122.414 120.400 0.018 0.000 3.192 45 K HA 0.014 4.333 4.320 -0.002 0.000 0.269 45 K C 1.028 177.668 176.600 0.066 0.000 1.270 45 K CA 0.019 56.325 56.287 0.031 0.000 1.249 45 K CB -0.357 32.160 32.500 0.028 0.000 1.528 45 K HN 0.629 nan 8.250 nan 0.000 0.360 46 T N -2.943 111.657 114.554 0.077 0.000 2.851 46 T HA -0.033 4.315 4.350 -0.002 0.000 0.262 46 T C 1.173 175.953 174.700 0.132 0.000 1.043 46 T CA 0.032 62.188 62.100 0.093 0.000 1.140 46 T CB -0.131 68.785 68.868 0.080 0.000 0.872 46 T HN 0.011 nan 8.240 nan 0.000 0.446 47 V N 2.616 122.644 119.914 0.191 0.000 2.694 47 V HA 0.203 4.322 4.120 -0.002 0.000 0.306 47 V C 0.265 176.517 176.094 0.263 0.000 1.054 47 V CA 0.340 62.792 62.300 0.254 0.000 1.161 47 V CB 0.040 32.064 31.823 0.335 0.000 0.916 47 V HN 0.451 nan 8.190 nan 0.000 0.490 48 K N 3.434 123.998 120.400 0.274 0.000 2.480 48 K HA 0.511 4.830 4.320 -0.002 0.000 0.258 48 K C -0.589 176.156 176.600 0.241 0.000 0.990 48 K CA -1.136 55.292 56.287 0.235 0.000 0.857 48 K CB 2.133 34.695 32.500 0.102 0.000 1.384 48 K HN 0.411 nan 8.250 nan 0.000 0.446 49 R N 1.265 121.806 120.500 0.069 0.000 2.210 49 R HA 0.134 4.472 4.340 -0.002 0.000 0.338 49 R C 0.539 176.665 176.300 -0.291 0.000 1.062 49 R CA 0.217 56.073 56.100 -0.407 0.000 0.902 49 R CB 0.735 30.809 30.300 -0.377 0.000 1.050 49 R HN 0.976 nan 8.270 nan 0.000 0.461 50 G N 2.724 111.323 108.800 -0.335 0.000 2.394 50 G HA2 0.061 4.020 3.960 -0.002 0.000 0.215 50 G HA3 0.061 4.020 3.960 -0.002 0.000 0.215 50 G C 0.168 174.928 174.900 -0.233 0.000 1.165 50 G CA 0.913 45.882 45.100 -0.219 0.000 0.784 50 G HN 0.757 nan 8.290 nan 0.000 0.535 51 A N -1.716 120.903 122.820 -0.335 0.000 2.493 51 A HA 0.763 5.081 4.320 -0.002 0.000 0.300 51 A C -0.546 176.813 177.584 -0.375 0.000 1.152 51 A CA -0.001 51.877 52.037 -0.265 0.000 0.643 51 A CB 0.022 18.904 19.000 -0.197 0.000 1.316 51 A HN 1.292 nan 8.150 nan 0.000 0.469 52 A N -0.504 122.151 122.820 -0.276 0.000 2.522 52 A HA 0.500 4.818 4.320 -0.002 0.000 0.256 52 A C 1.597 178.992 177.584 -0.315 0.000 1.086 52 A CA 1.177 53.039 52.037 -0.292 0.000 0.763 52 A CB -1.126 17.748 19.000 -0.210 0.000 1.024 52 A HN 2.827 nan 8.150 nan 0.000 0.502 53 G N 1.582 110.178 108.800 -0.340 0.000 2.184 53 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.264 53 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.264 53 G C 0.073 174.800 174.900 -0.288 0.000 0.975 53 G CA 0.594 45.589 45.100 -0.175 0.000 0.642 53 G HN 0.835 nan 8.290 nan 0.000 0.536 54 I N -0.371 119.842 120.570 -0.594 0.000 2.465 54 I HA 0.645 4.813 4.170 -0.002 0.000 0.291 54 I C -0.496 175.111 176.117 -0.851 0.000 1.014 54 I CA -1.072 59.946 61.300 -0.470 0.000 1.093 54 I CB 1.225 39.043 38.000 -0.303 0.000 1.267 54 I HN 0.128 nan 8.210 nan 0.000 0.431 55 W N 4.081 125.358 121.300 -0.039 0.000 2.915 55 W HA 0.644 5.302 4.660 -0.003 0.000 0.337 55 W C -0.187 176.318 176.519 -0.024 0.000 1.102 55 W CA -0.680 56.647 57.345 -0.030 0.000 1.224 55 W CB 2.040 31.479 29.460 -0.035 0.000 1.416 55 W HN 0.185 nan 8.180 nan 0.000 0.503 56 T N 1.049 115.711 114.554 0.181 0.000 2.909 56 T HA 0.425 4.773 4.350 -0.002 0.000 0.299 56 T C -1.274 173.498 174.700 0.119 0.000 1.073 56 T CA -0.450 61.705 62.100 0.092 0.000 0.999 56 T CB 0.973 69.854 68.868 0.022 0.000 1.098 56 T HN 0.600 nan 8.240 nan 0.000 0.477 57 C N 3.565 122.909 119.300 0.073 0.000 2.307 57 C HA 0.615 5.074 4.460 -0.002 0.000 0.340 57 C C 2.010 177.029 174.990 0.049 0.000 1.275 57 C CA -0.195 58.866 59.018 0.071 0.000 1.811 57 C CB -0.168 27.595 27.740 0.039 0.000 2.372 57 C HN 1.051 nan 8.230 nan 0.000 0.531 58 S N 2.689 118.423 115.700 0.058 0.000 2.356 58 S HA -0.166 4.302 4.470 -0.002 0.000 0.223 58 S C 1.949 176.574 174.600 0.041 0.000 1.032 58 S CA 1.827 60.052 58.200 0.043 0.000 1.005 58 S CB -0.349 62.877 63.200 0.043 0.000 0.867 58 S HN 0.982 nan 8.310 nan 0.000 0.449 59 C N 1.587 120.919 119.300 0.053 0.000 2.496 59 C HA -0.111 4.348 4.460 -0.002 0.000 0.281 59 C C 3.243 178.275 174.990 0.070 0.000 1.250 59 C CA 1.143 60.197 59.018 0.059 0.000 1.717 59 C CB -1.516 26.265 27.740 0.068 0.000 2.082 59 C HN 0.827 nan 8.230 nan 0.000 0.472 60 C N -0.532 118.819 119.300 0.086 0.000 2.467 60 C HA 0.294 4.753 4.460 -0.002 0.000 0.279 60 C C 1.864 176.862 174.990 0.013 0.000 1.347 60 C CA 1.112 60.190 59.018 0.100 0.000 1.748 60 C CB -0.997 26.850 27.740 0.179 0.000 1.977 60 C HN 0.725 nan 8.230 nan 0.000 0.501 61 K N -0.153 120.237 120.400 -0.017 0.000 3.467 61 K HA -0.156 4.163 4.320 -0.002 0.000 0.309 61 K C -0.316 176.234 176.600 -0.082 0.000 1.350 61 K CA 0.910 57.178 56.287 -0.032 0.000 0.934 61 K CB -2.035 30.459 32.500 -0.011 0.000 1.312 61 K HN 0.789 nan 8.250 nan 0.000 0.461 62 K N 1.223 121.514 120.400 -0.181 0.000 2.368 62 K HA 0.185 4.504 4.320 -0.002 0.000 0.282 62 K C 0.463 176.991 176.600 -0.120 0.000 1.035 62 K CA 0.554 56.702 56.287 -0.233 0.000 0.973 62 K CB 0.949 33.135 32.500 -0.523 0.000 0.957 62 K HN 0.372 nan 8.250 nan 0.000 0.474 63 T N -0.993 113.518 114.554 -0.073 0.000 2.888 63 T HA 0.634 4.983 4.350 -0.002 0.000 0.284 63 T C -0.274 174.435 174.700 0.014 0.000 1.017 63 T CA -0.822 61.273 62.100 -0.009 0.000 1.022 63 T CB 1.407 70.265 68.868 -0.017 0.000 1.013 63 T HN 0.397 nan 8.240 nan 0.000 0.465 64 V N -0.685 119.286 119.914 0.094 0.000 3.147 64 V HA 0.971 5.090 4.120 -0.002 0.000 0.306 64 V C -0.211 176.006 176.094 0.204 0.000 1.209 64 V CA -1.143 61.226 62.300 0.114 0.000 1.023 64 V CB 1.192 33.086 31.823 0.118 0.000 1.059 64 V HN 1.443 nan 8.190 nan 0.000 0.435 65 A N 1.059 123.973 122.820 0.157 0.000 2.286 65 A HA 1.036 5.355 4.320 -0.002 0.000 0.286 65 A C 0.589 178.312 177.584 0.232 0.000 1.097 65 A CA 0.293 52.442 52.037 0.187 0.000 0.821 65 A CB 0.815 19.868 19.000 0.089 0.000 1.076 65 A HN 2.566 nan 8.150 nan 0.000 0.490 66 G N -0.965 108.008 108.800 0.289 0.000 2.500 66 G HA2 0.577 4.536 3.960 -0.002 0.000 0.299 66 G HA3 0.577 4.536 3.960 -0.002 0.000 0.299 66 G C -0.020 175.017 174.900 0.229 0.000 1.242 66 G CA 0.047 45.247 45.100 0.167 0.000 0.859 66 G HN 1.362 nan 8.290 nan 0.000 0.481 67 G N -0.871 108.018 108.800 0.147 0.000 2.599 67 G HA2 0.595 4.553 3.960 -0.002 0.000 0.264 67 G HA3 0.595 4.553 3.960 -0.002 0.000 0.264 67 G C 1.243 176.288 174.900 0.242 0.000 1.200 67 G CA 0.921 46.100 45.100 0.132 0.000 0.896 67 G HN 1.455 nan 8.290 nan 0.000 0.536 68 A N 0.065 122.857 122.820 -0.047 0.000 1.855 68 A HA 0.029 4.347 4.320 -0.002 0.000 0.215 68 A C 2.028 179.548 177.584 -0.106 0.000 1.191 68 A CA 1.572 53.467 52.037 -0.238 0.000 0.613 68 A CB -0.641 17.956 19.000 -0.672 0.000 0.829 68 A HN 0.689 nan 8.150 nan 0.000 0.442 69 Y N -0.232 120.188 120.300 0.199 0.000 2.243 69 Y HA 0.157 4.705 4.550 -0.002 0.000 0.293 69 Y C 1.676 177.745 175.900 0.282 0.000 1.124 69 Y CA 1.049 59.265 58.100 0.193 0.000 1.159 69 Y CB -0.740 37.766 38.460 0.076 0.000 1.008 69 Y HN 0.239 nan 8.280 nan 0.000 0.527 70 T N -0.969 113.769 114.554 0.307 0.000 2.932 70 T HA 0.375 4.724 4.350 -0.002 0.000 0.289 70 T C 0.956 175.389 174.700 -0.445 0.000 1.039 70 T CA -0.596 61.473 62.100 -0.051 0.000 1.024 70 T CB 1.521 70.370 68.868 -0.032 0.000 1.090 70 T HN -0.127 nan 8.240 nan 0.000 0.496 71 V N 2.084 121.259 119.914 -1.233 0.000 2.867 71 V HA 0.152 4.271 4.120 -0.002 0.000 0.260 71 V C 1.202 176.748 176.094 -0.913 0.000 1.099 71 V CA 1.231 62.408 62.300 -1.872 0.000 1.122 71 V CB -0.710 29.931 31.823 -1.970 0.000 0.708 71 V HN 0.825 nan 8.190 nan 0.000 0.490 72 S N -1.521 113.867 115.700 -0.520 0.000 2.615 72 S HA 0.616 5.085 4.470 -0.002 0.000 0.268 72 S C -0.650 173.862 174.600 -0.147 0.000 1.146 72 S CA 0.126 58.169 58.200 -0.262 0.000 0.818 72 S CB 2.055 65.139 63.200 -0.194 0.000 1.111 72 S HN 0.538 nan 8.310 nan 0.000 0.465 73 T N -0.595 113.920 114.554 -0.066 0.000 2.731 73 T HA 0.756 5.105 4.350 -0.002 0.000 0.300 73 T C 1.064 175.756 174.700 -0.013 0.000 1.283 73 T CA -0.144 61.940 62.100 -0.027 0.000 1.005 73 T CB 0.777 69.645 68.868 0.000 0.000 1.420 73 T HN 1.113 nan 8.240 nan 0.000 0.503 74 A N 0.334 123.153 122.820 -0.002 0.000 1.930 74 A HA 0.330 4.648 4.320 -0.002 0.000 0.217 74 A C 2.511 180.098 177.584 0.005 0.000 1.175 74 A CA 2.001 54.040 52.037 0.003 0.000 0.627 74 A CB -1.509 17.494 19.000 0.005 0.000 0.815 74 A HN 1.323 nan 8.150 nan 0.000 0.443 75 A N 0.004 122.828 122.820 0.007 0.000 1.877 75 A HA 0.144 4.462 4.320 -0.002 0.000 0.216 75 A C 2.530 180.119 177.584 0.008 0.000 1.186 75 A CA 2.194 54.237 52.037 0.010 0.000 0.620 75 A CB -1.100 17.909 19.000 0.014 0.000 0.822 75 A HN 1.056 nan 8.150 nan 0.000 0.443 76 A N -0.211 122.612 122.820 0.006 0.000 1.902 76 A HA 0.160 4.478 4.320 -0.002 0.000 0.217 76 A C 2.510 180.097 177.584 0.006 0.000 1.181 76 A CA 2.144 54.184 52.037 0.005 0.000 0.623 76 A CB -1.042 17.957 19.000 -0.001 0.000 0.818 76 A HN 1.096 nan 8.150 nan 0.000 0.443 77 A N -1.078 121.745 122.820 0.005 0.000 1.933 77 A HA -0.096 4.222 4.320 -0.002 0.000 0.218 77 A C 2.295 179.884 177.584 0.008 0.000 1.175 77 A CA 2.311 54.353 52.037 0.008 0.000 0.628 77 A CB -1.250 17.755 19.000 0.008 0.000 0.814 77 A HN 0.427 nan 8.150 nan 0.000 0.444 78 T N -0.374 114.184 114.554 0.007 0.000 2.746 78 T HA -0.110 4.238 4.350 -0.002 0.000 0.267 78 T C 1.877 176.581 174.700 0.008 0.000 1.039 78 T CA 1.576 63.681 62.100 0.007 0.000 1.142 78 T CB -0.379 68.493 68.868 0.007 0.000 0.866 78 T HN 0.169 nan 8.240 nan 0.000 0.444 79 V N 2.709 122.628 119.914 0.008 0.000 2.343 79 V HA -0.220 3.898 4.120 -0.002 0.000 0.247 79 V C 2.655 178.754 176.094 0.009 0.000 1.051 79 V CA 2.061 64.366 62.300 0.009 0.000 1.036 79 V CB -0.718 31.111 31.823 0.010 0.000 0.654 79 V HN 0.562 nan 8.190 nan 0.000 0.451 80 R N 0.689 121.194 120.500 0.010 0.000 2.096 80 R HA -0.115 4.223 4.340 -0.002 0.000 0.235 80 R C 2.198 178.503 176.300 0.010 0.000 1.127 80 R CA 1.905 58.011 56.100 0.011 0.000 0.968 80 R CB -0.870 29.438 30.300 0.012 0.000 0.861 80 R HN 0.456 nan 8.270 nan 0.000 0.440 81 S N 0.555 116.261 115.700 0.008 0.000 2.368 81 S HA -0.166 4.303 4.470 -0.002 0.000 0.224 81 S C 1.983 176.587 174.600 0.007 0.000 1.029 81 S CA 1.681 59.886 58.200 0.007 0.000 0.988 81 S CB -0.445 62.759 63.200 0.006 0.000 0.838 81 S HN 0.580 nan 8.310 nan 0.000 0.462 82 T N 2.890 117.448 114.554 0.007 0.000 2.777 82 T HA -0.043 4.306 4.350 -0.002 0.000 0.266 82 T C 1.853 176.557 174.700 0.006 0.000 1.040 82 T CA 1.411 63.515 62.100 0.006 0.000 1.141 82 T CB -0.678 68.194 68.868 0.006 0.000 0.868 82 T HN 0.538 nan 8.240 nan 0.000 0.444 83 I N -0.845 119.730 120.570 0.007 0.000 2.226 83 I HA -0.104 4.065 4.170 -0.002 0.000 0.245 83 I C 2.707 178.828 176.117 0.007 0.000 1.100 83 I CA 1.340 62.644 61.300 0.007 0.000 1.374 83 I CB -0.590 37.415 38.000 0.008 0.000 1.057 83 I HN 0.082 nan 8.210 nan 0.000 0.413 84 R N 0.676 121.180 120.500 0.007 0.000 2.081 84 R HA -0.065 4.274 4.340 -0.002 0.000 0.235 84 R C 2.559 178.862 176.300 0.006 0.000 1.131 84 R CA 1.256 57.360 56.100 0.007 0.000 0.960 84 R CB -0.298 30.007 30.300 0.007 0.000 0.856 84 R HN 0.362 nan 8.270 nan 0.000 0.436 85 R N 0.758 121.261 120.500 0.005 0.000 2.081 85 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 85 R C 2.302 178.605 176.300 0.004 0.000 1.131 85 R CA 1.141 57.244 56.100 0.005 0.000 0.960 85 R CB -0.804 29.498 30.300 0.004 0.000 0.856 85 R HN 0.303 nan 8.270 nan 0.000 0.436 86 L N 0.423 121.649 121.223 0.005 0.000 2.056 86 L HA -0.107 4.231 4.340 -0.002 0.000 0.207 86 L C 2.863 179.736 176.870 0.005 0.000 1.078 86 L CA 1.132 55.974 54.840 0.005 0.000 0.749 86 L CB -0.376 41.686 42.059 0.005 0.000 0.901 86 L HN 0.156 nan 8.230 nan 0.000 0.433 87 R N 0.541 121.044 120.500 0.005 0.000 2.092 87 R HA -0.209 4.129 4.340 -0.002 0.000 0.231 87 R C 2.006 178.308 176.300 0.005 0.000 1.119 87 R CA 1.689 57.792 56.100 0.005 0.000 0.970 87 R CB -0.162 30.142 30.300 0.006 0.000 0.864 87 R HN 0.439 nan 8.270 nan 0.000 0.440 88 E N 0.063 120.265 120.200 0.005 0.000 2.077 88 E HA -0.181 4.167 4.350 -0.002 0.000 0.193 88 E C 2.106 178.708 176.600 0.003 0.000 0.989 88 E CA 1.340 57.742 56.400 0.004 0.000 0.800 88 E CB -0.015 29.688 29.700 0.004 0.000 0.746 88 E HN 0.329 nan 8.360 nan 0.000 0.452 89 M N -0.077 119.525 119.600 0.003 0.000 2.132 89 M HA -0.153 4.325 4.480 -0.002 0.000 0.263 89 M C 2.354 178.656 176.300 0.003 0.000 1.065 89 M CA 0.961 56.263 55.300 0.003 0.000 1.122 89 M CB -0.030 32.572 32.600 0.003 0.000 1.365 89 M HN 0.064 nan 8.290 nan 0.000 0.411 90 V N 1.299 121.215 119.914 0.003 0.000 2.295 90 V HA -0.281 3.837 4.120 -0.002 0.000 0.246 90 V C 2.381 178.477 176.094 0.003 0.000 1.049 90 V CA 2.373 64.675 62.300 0.003 0.000 1.024 90 V CB -0.955 30.870 31.823 0.004 0.000 0.648 90 V HN 0.607 nan 8.190 nan 0.000 0.447 91 E N 1.030 121.232 120.200 0.003 0.000 2.051 91 E HA 0.008 4.357 4.350 -0.002 0.000 0.192 91 E C 1.099 177.701 176.600 0.003 0.000 0.991 91 E CA 0.939 57.340 56.400 0.003 0.000 0.799 91 E CB -0.248 29.455 29.700 0.004 0.000 0.748 91 E HN 0.637 nan 8.360 nan 0.000 0.449 92 A N 0.000 122.822 122.820 0.003 0.000 2.254 92 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 92 A CA 0.000 52.038 52.037 0.002 0.000 0.836 92 A CB 0.000 19.001 19.000 0.002 0.000 0.831 92 A HN 0.000 nan 8.150 nan 0.000 0.486