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 3knl_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.303 176.300 0.006 0.000 0.893 8 R CA 0.000 56.103 56.100 0.004 0.000 0.921 8 R CB 0.000 30.302 30.300 0.004 0.000 0.687 9 N N 1.172 119.876 118.700 0.006 0.000 2.384 9 N HA 0.368 5.108 4.740 0.000 0.000 0.301 9 N C -1.378 174.137 175.510 0.007 0.000 1.133 9 N CA -0.372 52.682 53.050 0.007 0.000 0.853 9 N CB 2.245 40.736 38.487 0.007 0.000 1.241 9 N HN -0.022 nan 8.380 nan 0.000 0.502 10 L N 2.120 123.349 121.223 0.010 0.000 2.321 10 L HA 0.206 4.546 4.340 0.000 0.000 0.272 10 L C 1.045 177.922 176.870 0.012 0.000 1.050 10 L CA -0.133 54.713 54.840 0.010 0.000 0.893 10 L CB 0.368 42.434 42.059 0.011 0.000 1.272 10 L HN 0.552 nan 8.230 nan 0.000 0.435 11 S N 2.513 118.218 115.700 0.009 0.000 2.481 11 S HA -0.235 4.235 4.470 0.000 0.000 0.253 11 S C 1.643 176.250 174.600 0.011 0.000 0.998 11 S CA 1.343 59.548 58.200 0.008 0.000 0.972 11 S CB -0.182 63.020 63.200 0.005 0.000 0.751 11 S HN 0.783 nan 8.310 nan 0.000 0.515 12 A N 0.929 123.758 122.820 0.014 0.000 2.276 12 A HA 0.281 4.601 4.320 0.000 0.000 0.212 12 A C 1.732 179.333 177.584 0.028 0.000 1.230 12 A CA 0.108 52.156 52.037 0.017 0.000 0.844 12 A CB -0.562 18.447 19.000 0.015 0.000 0.860 12 A HN 0.521 nan 8.150 nan 0.000 0.486 13 L N -1.242 120.000 121.223 0.030 0.000 2.217 13 L HA -0.006 4.334 4.340 0.000 0.000 0.211 13 L C 1.945 178.848 176.870 0.055 0.000 1.107 13 L CA 2.245 57.116 54.840 0.051 0.000 0.783 13 L CB -0.990 41.094 42.059 0.042 0.000 0.919 13 L HN 0.374 nan 8.230 nan 0.000 0.442 14 K N 0.193 120.610 120.400 0.027 0.000 2.127 14 K HA -0.314 4.006 4.320 0.000 0.000 0.212 14 K C 2.233 178.854 176.600 0.035 0.000 1.050 14 K CA 1.832 58.129 56.287 0.016 0.000 0.929 14 K CB -0.296 32.210 32.500 0.010 0.000 0.715 14 K HN 0.304 nan 8.250 nan 0.000 0.457 15 R N 0.258 120.788 120.500 0.050 0.000 2.119 15 R HA -0.211 4.129 4.340 0.000 0.000 0.246 15 R C 2.353 178.720 176.300 0.111 0.000 1.146 15 R CA 2.175 58.312 56.100 0.061 0.000 0.962 15 R CB -1.019 29.311 30.300 0.051 0.000 0.863 15 R HN 0.682 nan 8.270 nan 0.000 0.442 16 H N -0.022 119.050 119.070 0.002 0.000 2.326 16 H HA -0.042 4.514 4.556 0.000 0.000 0.301 16 H C 2.269 177.598 175.328 0.003 0.000 1.081 16 H CA 1.348 57.397 56.048 0.002 0.000 1.334 16 H CB 0.154 29.917 29.762 0.002 0.000 1.385 16 H HN 0.058 nan 8.280 nan 0.000 0.504 17 R N 0.202 120.657 120.500 -0.075 0.000 2.159 17 R HA -0.245 4.095 4.340 0.000 0.000 0.249 17 R C 2.632 178.910 176.300 -0.036 0.000 1.136 17 R CA 2.605 58.621 56.100 -0.139 0.000 0.951 17 R CB -0.084 30.168 30.300 -0.081 0.000 0.876 17 R HN 0.619 nan 8.270 nan 0.000 0.440 18 Q N -0.817 118.992 119.800 0.016 0.000 2.016 18 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 18 Q C 2.160 178.194 176.000 0.058 0.000 0.978 18 Q CA 1.520 57.340 55.803 0.030 0.000 0.833 18 Q CB -0.331 28.426 28.738 0.031 0.000 0.895 18 Q HN 0.248 nan 8.270 nan 0.000 0.427 19 S N 0.954 116.714 115.700 0.100 0.000 2.426 19 S HA -0.252 4.218 4.470 0.000 0.000 0.253 19 S C 1.906 176.570 174.600 0.106 0.000 1.104 19 S CA 1.692 59.961 58.200 0.115 0.000 1.158 19 S CB -0.442 62.865 63.200 0.179 0.000 1.043 19 S HN 0.346 nan 8.310 nan 0.000 0.443 20 L N 0.634 121.940 121.223 0.139 0.000 2.017 20 L HA -0.119 4.221 4.340 0.000 0.000 0.208 20 L C 2.697 179.593 176.870 0.043 0.000 1.073 20 L CA 1.733 56.627 54.840 0.090 0.000 0.745 20 L CB -0.696 41.404 42.059 0.069 0.000 0.894 20 L HN 0.315 nan 8.230 nan 0.000 0.432 21 K N -0.006 120.410 120.400 0.027 0.000 2.113 21 K HA -0.223 4.097 4.320 0.000 0.000 0.208 21 K C 2.329 178.941 176.600 0.020 0.000 1.047 21 K CA 1.497 57.793 56.287 0.016 0.000 0.928 21 K CB -0.195 32.311 32.500 0.009 0.000 0.716 21 K HN 0.240 nan 8.250 nan 0.000 0.446 22 R N 0.674 121.190 120.500 0.027 0.000 2.057 22 R HA -0.058 4.282 4.340 0.000 0.000 0.229 22 R C 2.446 178.761 176.300 0.025 0.000 1.136 22 R CA 1.151 57.266 56.100 0.025 0.000 0.952 22 R CB -0.126 30.192 30.300 0.029 0.000 0.848 22 R HN 0.111 nan 8.270 nan 0.000 0.430 23 R N 0.553 121.071 120.500 0.031 0.000 2.140 23 R HA -0.206 4.134 4.340 0.000 0.000 0.250 23 R C 1.989 178.301 176.300 0.021 0.000 1.150 23 R CA 1.635 57.751 56.100 0.028 0.000 0.966 23 R CB -0.335 29.986 30.300 0.036 0.000 0.869 23 R HN 0.176 nan 8.270 nan 0.000 0.445 24 L N 1.206 122.441 121.223 0.020 0.000 2.044 24 L HA -0.071 4.269 4.340 0.000 0.000 0.205 24 L C 2.472 179.348 176.870 0.010 0.000 1.075 24 L CA 1.731 56.579 54.840 0.014 0.000 0.747 24 L CB -1.167 40.900 42.059 0.013 0.000 0.903 24 L HN 0.283 nan 8.230 nan 0.000 0.435 25 R N 0.357 120.864 120.500 0.011 0.000 2.103 25 R HA -0.197 4.143 4.340 0.000 0.000 0.242 25 R C 1.762 178.065 176.300 0.006 0.000 1.142 25 R CA 2.088 58.193 56.100 0.008 0.000 0.960 25 R CB -0.135 30.171 30.300 0.009 0.000 0.858 25 R HN 0.738 nan 8.270 nan 0.000 0.439 26 N N -0.791 117.914 118.700 0.008 0.000 2.409 26 N HA -0.091 4.649 4.740 0.000 0.000 0.174 26 N C 1.589 177.101 175.510 0.003 0.000 1.037 26 N CA -0.155 52.897 53.050 0.004 0.000 0.898 26 N CB -0.126 38.365 38.487 0.008 0.000 1.010 26 N HN -0.058 nan 8.380 nan 0.000 0.445 27 K N 1.911 122.315 120.400 0.006 0.000 2.160 27 K HA -0.070 4.250 4.320 0.000 0.000 0.206 27 K C 1.799 178.401 176.600 0.002 0.000 1.047 27 K CA 1.301 57.591 56.287 0.006 0.000 0.930 27 K CB -0.436 32.069 32.500 0.008 0.000 0.720 27 K HN 0.286 nan 8.250 nan 0.000 0.450 28 A N 2.412 125.233 122.820 0.002 0.000 1.823 28 A HA -0.197 4.123 4.320 0.000 0.000 0.214 28 A C 1.855 179.437 177.584 -0.003 0.000 1.227 28 A CA 2.346 54.383 52.037 -0.000 0.000 0.616 28 A CB -0.752 18.247 19.000 -0.000 0.000 0.874 28 A HN 0.466 nan 8.150 nan 0.000 0.455 29 K N -0.503 119.894 120.400 -0.006 0.000 2.366 29 K HA -0.217 4.103 4.320 0.000 0.000 0.202 29 K C 1.581 178.175 176.600 -0.010 0.000 1.045 29 K CA 1.409 57.690 56.287 -0.010 0.000 0.934 29 K CB -0.268 32.223 32.500 -0.015 0.000 0.746 29 K HN 0.241 nan 8.250 nan 0.000 0.470 30 K N 1.614 122.010 120.400 -0.007 0.000 1.963 30 K HA -0.061 4.259 4.320 0.000 0.000 0.216 30 K C 2.322 178.919 176.600 -0.005 0.000 1.045 30 K CA 1.953 58.237 56.287 -0.005 0.000 0.954 30 K CB -0.577 31.923 32.500 -0.001 0.000 0.732 30 K HN 0.325 nan 8.250 nan 0.000 0.442 31 S N 1.082 116.781 115.700 -0.003 0.000 2.547 31 S HA -0.009 4.461 4.470 0.000 0.000 0.235 31 S C 1.943 176.541 174.600 -0.004 0.000 0.980 31 S CA 0.802 59.000 58.200 -0.002 0.000 0.941 31 S CB -0.119 63.080 63.200 -0.001 0.000 0.763 31 S HN 0.342 nan 8.310 nan 0.000 0.532 32 A N 1.947 124.764 122.820 -0.005 0.000 1.970 32 A HA 0.116 4.436 4.320 0.000 0.000 0.216 32 A C 1.973 179.553 177.584 -0.007 0.000 1.170 32 A CA 0.728 52.762 52.037 -0.006 0.000 0.645 32 A CB -0.359 18.637 19.000 -0.007 0.000 0.816 32 A HN 0.441 nan 8.150 nan 0.000 0.447 33 I N 0.135 120.700 120.570 -0.008 0.000 2.130 33 I HA -0.156 4.014 4.170 0.000 0.000 0.234 33 I C 2.125 178.238 176.117 -0.006 0.000 1.067 33 I CA 1.403 62.697 61.300 -0.009 0.000 1.339 33 I CB -1.680 36.314 38.000 -0.011 0.000 1.073 33 I HN 0.271 nan 8.210 nan 0.000 0.405 34 K N 0.429 120.826 120.400 -0.005 0.000 2.097 34 K HA -0.266 4.054 4.320 0.000 0.000 0.214 34 K C 2.156 178.754 176.600 -0.003 0.000 1.052 34 K CA 2.545 58.830 56.287 -0.004 0.000 0.932 34 K CB -0.620 31.878 32.500 -0.003 0.000 0.716 34 K HN 0.307 nan 8.250 nan 0.000 0.455 35 T N 1.247 115.799 114.554 -0.003 0.000 2.652 35 T HA -0.120 4.230 4.350 0.000 0.000 0.267 35 T C 1.650 176.348 174.700 -0.003 0.000 1.039 35 T CA 1.136 63.234 62.100 -0.003 0.000 1.153 35 T CB -0.042 68.824 68.868 -0.003 0.000 0.863 35 T HN 0.033 nan 8.240 nan 0.000 0.428 36 L N 1.189 122.410 121.223 -0.004 0.000 2.093 36 L HA 0.004 4.344 4.340 0.000 0.000 0.208 36 L C 2.744 179.611 176.870 -0.004 0.000 1.085 36 L CA 1.457 56.294 54.840 -0.004 0.000 0.755 36 L CB -1.701 40.355 42.059 -0.005 0.000 0.904 36 L HN 0.288 nan 8.230 nan 0.000 0.435 37 S N 0.080 115.778 115.700 -0.004 0.000 2.359 37 S HA -0.240 4.230 4.470 0.000 0.000 0.223 37 S C 1.906 176.505 174.600 -0.003 0.000 1.039 37 S CA 1.323 59.521 58.200 -0.004 0.000 1.042 37 S CB -0.226 62.972 63.200 -0.004 0.000 0.915 37 S HN 0.393 nan 8.310 nan 0.000 0.439 38 K N 1.228 121.627 120.400 -0.002 0.000 2.015 38 K HA -0.178 4.142 4.320 0.000 0.000 0.216 38 K C 2.289 178.888 176.600 -0.002 0.000 1.052 38 K CA 1.621 57.907 56.287 -0.002 0.000 0.937 38 K CB -0.254 32.245 32.500 -0.002 0.000 0.719 38 K HN 0.304 nan 8.250 nan 0.000 0.446 39 K N 0.304 120.703 120.400 -0.002 0.000 2.032 39 K HA -0.176 4.144 4.320 0.000 0.000 0.209 39 K C 2.274 178.873 176.600 -0.002 0.000 1.048 39 K CA 1.337 57.623 56.287 -0.002 0.000 0.927 39 K CB -0.268 32.231 32.500 -0.002 0.000 0.712 39 K HN 0.183 nan 8.250 nan 0.000 0.441 40 A N 2.246 125.065 122.820 -0.002 0.000 1.849 40 A HA -0.232 4.088 4.320 0.000 0.000 0.217 40 A C 2.273 179.856 177.584 -0.002 0.000 1.202 40 A CA 2.214 54.250 52.037 -0.002 0.000 0.629 40 A CB -1.006 17.992 19.000 -0.002 0.000 0.834 40 A HN 0.449 nan 8.150 nan 0.000 0.447 41 I N -2.393 118.176 120.570 -0.002 0.000 2.179 41 I HA -0.256 3.914 4.170 0.000 0.000 0.242 41 I C 2.447 178.564 176.117 -0.001 0.000 1.088 41 I CA 2.208 63.508 61.300 -0.001 0.000 1.357 41 I CB -0.848 37.152 38.000 -0.001 0.000 1.051 41 I HN 0.382 nan 8.210 nan 0.000 0.409 42 Q N 2.352 122.151 119.800 -0.001 0.000 1.900 42 Q HA -0.227 4.113 4.340 0.000 0.000 0.219 42 Q C 2.142 178.141 176.000 -0.001 0.000 1.012 42 Q CA 2.619 58.421 55.803 -0.001 0.000 0.876 42 Q CB -1.090 27.647 28.738 -0.001 0.000 0.952 42 Q HN 0.664 nan 8.270 nan 0.000 0.419 43 L N 0.122 121.344 121.223 -0.001 0.000 1.997 43 L HA -0.288 4.052 4.340 0.000 0.000 0.216 43 L C 2.513 179.383 176.870 -0.001 0.000 1.074 43 L CA 1.493 56.333 54.840 -0.001 0.000 0.763 43 L CB -1.186 40.873 42.059 -0.001 0.000 0.890 43 L HN 0.440 nan 8.230 nan 0.000 0.434 44 A N -0.577 122.243 122.820 -0.001 0.000 1.896 44 A HA -0.334 3.986 4.320 0.000 0.000 0.220 44 A C 2.303 179.887 177.584 -0.001 0.000 1.206 44 A CA 2.289 54.326 52.037 -0.001 0.000 0.647 44 A CB -0.807 18.192 19.000 -0.001 0.000 0.828 44 A HN 0.516 nan 8.150 nan 0.000 0.455 45 Q N -0.660 119.139 119.800 -0.001 0.000 2.291 45 Q HA -0.153 4.187 4.340 0.000 0.000 0.206 45 Q C 1.656 177.656 176.000 -0.001 0.000 0.976 45 Q CA 1.628 57.431 55.803 -0.001 0.000 0.875 45 Q CB -0.112 28.625 28.738 -0.001 0.000 0.927 45 Q HN 0.824 nan 8.270 nan 0.000 0.450 46 E N -1.875 118.324 120.200 -0.001 0.000 2.442 46 E HA 0.011 4.361 4.350 0.000 0.000 0.195 46 E C 0.833 177.432 176.600 -0.001 0.000 1.030 46 E CA 0.405 56.805 56.400 -0.001 0.000 0.869 46 E CB 0.411 30.110 29.700 -0.001 0.000 0.857 46 E HN 0.558 nan 8.360 nan 0.000 0.505 47 G N 1.658 110.457 108.800 -0.001 0.000 3.047 47 G HA2 -0.284 3.676 3.960 0.000 0.000 0.203 47 G HA3 -0.284 3.676 3.960 0.000 0.000 0.203 47 G C -0.117 174.782 174.900 -0.001 0.000 1.444 47 G CA -0.196 44.904 45.100 -0.001 0.000 1.020 47 G HN 0.179 nan 8.290 nan 0.000 0.563 48 K N 2.404 122.804 120.400 -0.001 0.000 1.953 48 K HA 0.192 4.512 4.320 0.000 0.000 0.236 48 K C 1.717 178.317 176.600 -0.001 0.000 1.294 48 K CA 0.302 56.589 56.287 -0.001 0.000 1.409 48 K CB 0.017 32.517 32.500 -0.001 0.000 0.816 48 K HN 0.691 nan 8.250 nan 0.000 0.419 49 A N 3.162 125.982 122.820 -0.001 0.000 1.828 49 A HA -0.264 4.056 4.320 0.000 0.000 0.215 49 A C 2.166 179.749 177.584 -0.001 0.000 1.203 49 A CA 1.725 53.761 52.037 -0.001 0.000 0.614 49 A CB -0.388 18.611 19.000 -0.001 0.000 0.844 49 A HN 0.809 nan 8.150 nan 0.000 0.445 50 E N 0.136 120.336 120.200 -0.001 0.000 2.086 50 E HA -0.315 4.035 4.350 0.000 0.000 0.205 50 E C 1.946 178.546 176.600 -0.001 0.000 1.027 50 E CA 2.049 58.448 56.400 -0.001 0.000 0.830 50 E CB -0.221 29.478 29.700 -0.001 0.000 0.751 50 E HN 0.859 nan 8.360 nan 0.000 0.456 51 E N -0.467 119.733 120.200 -0.001 0.000 2.371 51 E HA 0.021 4.372 4.350 0.000 0.000 0.194 51 E C 1.853 178.452 176.600 -0.002 0.000 1.012 51 E CA 0.587 56.986 56.400 -0.001 0.000 0.860 51 E CB 0.044 29.743 29.700 -0.001 0.000 0.811 51 E HN 0.294 nan 8.360 nan 0.000 0.502 52 A N 2.407 125.226 122.820 -0.001 0.000 1.845 52 A HA -0.140 4.180 4.320 0.000 0.000 0.215 52 A C 2.280 179.863 177.584 -0.002 0.000 1.195 52 A CA 1.523 53.559 52.037 -0.001 0.000 0.616 52 A CB -0.873 18.127 19.000 -0.001 0.000 0.832 52 A HN 0.279 nan 8.150 nan 0.000 0.443 53 L N -0.527 120.695 121.223 -0.002 0.000 1.971 53 L HA -0.289 4.051 4.340 0.000 0.000 0.215 53 L C 2.582 179.451 176.870 -0.002 0.000 1.072 53 L CA 2.227 57.066 54.840 -0.002 0.000 0.758 53 L CB -0.862 41.197 42.059 -0.002 0.000 0.889 53 L HN 0.536 nan 8.230 nan 0.000 0.433 54 K N 0.347 120.746 120.400 -0.002 0.000 2.031 54 K HA -0.311 4.009 4.320 0.000 0.000 0.228 54 K C 2.123 178.721 176.600 -0.003 0.000 1.050 54 K CA 2.341 58.627 56.287 -0.002 0.000 0.980 54 K CB -0.249 32.250 32.500 -0.002 0.000 0.738 54 K HN 0.112 nan 8.250 nan 0.000 0.451 55 I N 1.447 122.016 120.570 -0.003 0.000 2.068 55 I HA -0.369 3.801 4.170 0.000 0.000 0.238 55 I C 2.671 178.786 176.117 -0.004 0.000 1.046 55 I CA 2.167 63.465 61.300 -0.003 0.000 1.306 55 I CB -1.030 36.969 38.000 -0.003 0.000 1.023 55 I HN 0.603 nan 8.210 nan 0.000 0.399 56 M N 0.191 119.789 119.600 -0.003 0.000 2.108 56 M HA -0.328 4.152 4.480 0.000 0.000 0.257 56 M C 2.429 178.726 176.300 -0.004 0.000 1.071 56 M CA 2.123 57.420 55.300 -0.004 0.000 1.093 56 M CB -0.402 32.196 32.600 -0.003 0.000 1.345 56 M HN 0.089 nan 8.290 nan 0.000 0.403 57 R N 0.199 120.697 120.500 -0.004 0.000 2.105 57 R HA -0.216 4.124 4.340 0.000 0.000 0.239 57 R C 2.133 178.430 176.300 -0.005 0.000 1.135 57 R CA 2.047 58.144 56.100 -0.004 0.000 0.967 57 R CB -0.158 30.140 30.300 -0.003 0.000 0.861 57 R HN 0.286 nan 8.270 nan 0.000 0.442 58 K N 0.010 120.407 120.400 -0.005 0.000 2.228 58 K HA 0.091 4.411 4.320 0.000 0.000 0.202 58 K C 1.507 178.103 176.600 -0.007 0.000 1.051 58 K CA 1.211 57.494 56.287 -0.006 0.000 0.960 58 K CB -0.081 32.416 32.500 -0.005 0.000 0.743 58 K HN 0.212 nan 8.250 nan 0.000 0.458 59 A N 1.132 123.948 122.820 -0.007 0.000 1.828 59 A HA -0.213 4.107 4.320 0.000 0.000 0.215 59 A C 2.154 179.732 177.584 -0.010 0.000 1.203 59 A CA 1.888 53.920 52.037 -0.008 0.000 0.614 59 A CB -0.977 18.019 19.000 -0.006 0.000 0.844 59 A HN 0.555 nan 8.150 nan 0.000 0.445 60 E N -0.083 120.112 120.200 -0.009 0.000 2.086 60 E HA -0.267 4.083 4.350 0.000 0.000 0.200 60 E C 2.217 178.810 176.600 -0.013 0.000 1.012 60 E CA 1.836 58.230 56.400 -0.010 0.000 0.812 60 E CB -0.212 29.483 29.700 -0.007 0.000 0.743 60 E HN 0.620 nan 8.360 nan 0.000 0.453 61 S N 0.329 116.022 115.700 -0.011 0.000 2.359 61 S HA -0.218 4.252 4.470 0.000 0.000 0.223 61 S C 2.125 176.714 174.600 -0.017 0.000 1.039 61 S CA 1.556 59.749 58.200 -0.013 0.000 1.042 61 S CB -0.520 62.675 63.200 -0.010 0.000 0.915 61 S HN 0.452 nan 8.310 nan 0.000 0.439 62 L N 0.488 121.701 121.223 -0.016 0.000 2.131 62 L HA -0.042 4.298 4.340 0.000 0.000 0.210 62 L C 2.380 179.233 176.870 -0.027 0.000 1.092 62 L CA 1.194 56.022 54.840 -0.020 0.000 0.759 62 L CB -0.328 41.722 42.059 -0.015 0.000 0.903 62 L HN 0.464 nan 8.230 nan 0.000 0.435 63 I N -0.513 120.041 120.570 -0.026 0.000 2.090 63 I HA -0.322 3.848 4.170 0.000 0.000 0.236 63 I C 1.896 177.983 176.117 -0.050 0.000 1.064 63 I CA 1.461 62.740 61.300 -0.034 0.000 1.324 63 I CB -0.474 37.511 38.000 -0.025 0.000 1.044 63 I HN 0.229 nan 8.210 nan 0.000 0.399 64 D N 0.802 121.176 120.400 -0.042 0.000 2.351 64 D HA -0.134 4.506 4.640 0.000 0.000 0.216 64 D C 2.034 178.297 176.300 -0.062 0.000 0.968 64 D CA 0.750 54.719 54.000 -0.052 0.000 0.899 64 D CB -0.006 40.776 40.800 -0.031 0.000 0.907 64 D HN 0.248 nan 8.370 nan 0.000 0.514 65 K N 0.846 121.215 120.400 -0.052 0.000 1.967 65 K HA -0.013 4.307 4.320 0.000 0.000 0.212 65 K C 2.133 178.689 176.600 -0.073 0.000 1.044 65 K CA 0.879 57.137 56.287 -0.048 0.000 0.942 65 K CB -0.735 31.745 32.500 -0.033 0.000 0.726 65 K HN 0.009 nan 8.250 nan 0.000 0.440 66 A N 1.720 124.495 122.820 -0.075 0.000 1.948 66 A HA -0.208 4.112 4.320 0.000 0.000 0.220 66 A C 2.381 179.852 177.584 -0.188 0.000 1.177 66 A CA 2.435 54.415 52.037 -0.094 0.000 0.636 66 A CB -0.747 18.210 19.000 -0.071 0.000 0.815 66 A HN 0.385 nan 8.150 nan 0.000 0.449 67 A N -0.031 122.661 122.820 -0.213 0.000 1.859 67 A HA -0.279 4.041 4.320 0.000 0.000 0.218 67 A C 2.044 179.268 177.584 -0.600 0.000 1.209 67 A CA 2.180 53.985 52.037 -0.387 0.000 0.639 67 A CB -0.732 18.146 19.000 -0.204 0.000 0.835 67 A HN 0.577 nan 8.150 nan 0.000 0.450 68 K N -0.914 119.336 120.400 -0.249 0.000 2.005 68 K HA -0.251 4.069 4.320 0.000 0.000 0.229 68 K C 1.960 178.545 176.600 -0.025 0.000 1.050 68 K CA 1.640 57.867 56.287 -0.100 0.000 0.994 68 K CB -1.153 31.326 32.500 -0.035 0.000 0.736 68 K HN 0.518 nan 8.250 nan 0.000 0.448 69 G N -0.199 108.582 108.800 -0.032 0.000 2.700 69 G HA2 -0.221 3.739 3.960 0.000 0.000 0.179 69 G HA3 -0.221 3.739 3.960 0.000 0.000 0.179 69 G C 1.242 176.268 174.900 0.211 0.000 1.497 69 G CA 1.464 46.603 45.100 0.065 0.000 0.839 69 G HN 0.379 nan 8.290 nan 0.000 0.540 70 S N -1.701 114.092 115.700 0.154 0.000 2.784 70 S HA 0.179 4.649 4.470 0.000 0.000 0.266 70 S C 0.839 175.540 174.600 0.168 0.000 1.079 70 S CA 0.181 58.551 58.200 0.283 0.000 0.989 70 S CB 0.292 63.574 63.200 0.137 0.000 0.926 70 S HN 0.524 nan 8.310 nan 0.000 0.497 71 T N 3.182 117.764 114.554 0.047 0.000 2.854 71 T HA 0.104 4.454 4.350 0.000 0.000 0.336 71 T C 0.382 175.076 174.700 -0.010 0.000 1.095 71 T CA -0.041 62.066 62.100 0.012 0.000 1.118 71 T CB -0.127 68.731 68.868 -0.017 0.000 1.025 71 T HN 0.496 nan 8.240 nan 0.000 0.549 72 L N 2.946 124.172 121.223 0.004 0.000 4.091 72 L HA -0.251 4.089 4.340 0.000 0.000 0.526 72 L C 0.596 177.457 176.870 -0.015 0.000 0.961 72 L CA 0.482 55.325 54.840 0.004 0.000 0.778 72 L CB -0.308 41.742 42.059 -0.016 0.000 0.861 72 L HN 0.722 nan 8.230 nan 0.000 0.901 73 H N 4.173 123.243 119.070 0.001 0.000 3.584 73 H HA 0.377 4.933 4.556 -0.000 0.000 0.154 73 H C 0.838 176.166 175.328 0.001 0.000 1.584 73 H CA 0.197 56.246 56.048 0.001 0.000 1.585 73 H CB 0.496 30.259 29.762 0.001 0.000 0.705 73 H HN 0.585 nan 8.280 nan 0.000 0.748 74 K N -0.040 120.543 120.400 0.305 0.000 2.396 74 K HA -0.272 4.048 4.320 0.000 0.000 0.113 74 K C 1.063 177.721 176.600 0.098 0.000 1.338 74 K CA 1.600 57.973 56.287 0.143 0.000 0.695 74 K CB -1.302 31.240 32.500 0.070 0.000 0.482 74 K HN 0.660 nan 8.250 nan 0.000 1.033 75 N N 1.187 119.921 118.700 0.056 0.000 2.467 75 N HA 0.030 4.770 4.740 0.000 0.000 0.184 75 N C 1.601 177.128 175.510 0.028 0.000 1.106 75 N CA 0.811 53.882 53.050 0.035 0.000 0.892 75 N CB -0.054 38.447 38.487 0.024 0.000 0.969 75 N HN 0.524 nan 8.380 nan 0.000 0.454 76 A N 1.885 124.726 122.820 0.035 0.000 1.892 76 A HA -0.123 4.197 4.320 0.000 0.000 0.218 76 A C 2.471 180.062 177.584 0.012 0.000 1.188 76 A CA 1.956 54.007 52.037 0.024 0.000 0.631 76 A CB -0.834 18.185 19.000 0.031 0.000 0.822 76 A HN 0.309 nan 8.150 nan 0.000 0.447 77 A N -0.450 122.375 122.820 0.008 0.000 1.986 77 A HA 0.087 4.407 4.320 0.000 0.000 0.220 77 A C 2.428 180.010 177.584 -0.003 0.000 1.171 77 A CA 2.264 54.295 52.037 -0.010 0.000 0.640 77 A CB -0.868 18.115 19.000 -0.028 0.000 0.811 77 A HN 1.138 nan 8.150 nan 0.000 0.451 78 A N -0.265 122.558 122.820 0.006 0.000 1.929 78 A HA -0.057 4.263 4.320 0.000 0.000 0.216 78 A C 2.176 179.763 177.584 0.004 0.000 1.176 78 A CA 1.491 53.532 52.037 0.005 0.000 0.628 78 A CB -0.445 18.562 19.000 0.010 0.000 0.816 78 A HN 0.616 nan 8.150 nan 0.000 0.444 79 R N -0.354 120.149 120.500 0.006 0.000 2.080 79 R HA -0.171 4.169 4.340 0.000 0.000 0.236 79 R C 2.301 178.602 176.300 0.002 0.000 1.137 79 R CA 1.631 57.734 56.100 0.004 0.000 0.943 79 R CB -0.315 29.989 30.300 0.006 0.000 0.846 79 R HN 0.380 nan 8.270 nan 0.000 0.431 80 R N 1.112 121.612 120.500 0.000 0.000 2.103 80 R HA -0.164 4.176 4.340 0.000 0.000 0.234 80 R C 2.288 178.587 176.300 -0.003 0.000 1.132 80 R CA 2.144 58.243 56.100 -0.002 0.000 0.925 80 R CB -0.791 29.506 30.300 -0.006 0.000 0.842 80 R HN 0.348 nan 8.270 nan 0.000 0.430 81 K N 0.953 121.351 120.400 -0.004 0.000 2.015 81 K HA -0.215 4.105 4.320 0.000 0.000 0.220 81 K C 2.410 179.009 176.600 -0.002 0.000 1.055 81 K CA 2.493 58.778 56.287 -0.004 0.000 0.951 81 K CB -0.446 32.052 32.500 -0.004 0.000 0.725 81 K HN 0.325 nan 8.250 nan 0.000 0.449 82 S N 1.488 117.187 115.700 -0.000 0.000 2.482 82 S HA -0.264 4.206 4.470 0.000 0.000 0.226 82 S C 1.860 176.460 174.600 0.000 0.000 1.048 82 S CA 1.462 59.662 58.200 0.000 0.000 1.158 82 S CB -0.878 62.323 63.200 0.002 0.000 1.130 82 S HN 0.258 nan 8.310 nan 0.000 0.413 83 R N 0.781 121.282 120.500 0.000 0.000 2.267 83 R HA -0.100 4.240 4.340 0.000 0.000 0.259 83 R C 2.266 178.565 176.300 -0.001 0.000 1.192 83 R CA 1.323 57.423 56.100 0.000 0.000 1.013 83 R CB -0.720 29.581 30.300 0.000 0.000 0.877 83 R HN 0.408 nan 8.270 nan 0.000 0.474 84 L N 1.092 122.314 121.223 -0.001 0.000 2.004 84 L HA -0.053 4.287 4.340 0.000 0.000 0.205 84 L C 1.931 178.800 176.870 -0.001 0.000 1.089 84 L CA 1.713 56.552 54.840 -0.002 0.000 0.756 84 L CB -0.663 41.394 42.059 -0.003 0.000 0.900 84 L HN 0.222 nan 8.230 nan 0.000 0.440 85 M N -1.141 118.458 119.600 -0.002 0.000 2.752 85 M HA -0.002 4.478 4.480 0.000 0.000 0.214 85 M C 1.486 177.785 176.300 -0.001 0.000 1.123 85 M CA 0.899 56.198 55.300 -0.001 0.000 1.017 85 M CB -0.396 32.203 32.600 -0.001 0.000 1.785 85 M HN 0.235 nan 8.290 nan 0.000 0.499 86 R N 1.058 121.558 120.500 -0.001 0.000 2.167 86 R HA 0.133 4.473 4.340 0.000 0.000 0.195 86 R C 2.022 178.322 176.300 -0.000 0.000 1.027 86 R CA 0.382 56.482 56.100 -0.000 0.000 1.114 86 R CB 0.220 30.521 30.300 0.000 0.000 1.075 86 R HN 0.389 nan 8.270 nan 0.000 0.538 87 K N 0.201 120.601 120.400 -0.000 0.000 2.128 87 K HA 0.054 4.374 4.320 0.000 0.000 0.202 87 K C 1.830 178.430 176.600 -0.001 0.000 1.050 87 K CA 0.748 57.035 56.287 -0.000 0.000 0.966 87 K CB 0.262 32.762 32.500 -0.000 0.000 0.759 87 K HN -0.002 nan 8.250 nan 0.000 0.454 88 V N 1.969 121.883 119.914 -0.001 0.000 2.278 88 V HA -0.340 3.780 4.120 0.000 0.000 0.251 88 V C 2.542 178.635 176.094 -0.001 0.000 1.062 88 V CA 2.382 64.682 62.300 -0.001 0.000 1.038 88 V CB -0.571 31.252 31.823 -0.001 0.000 0.646 88 V HN 0.419 nan 8.190 nan 0.000 0.447 89 R N -0.154 120.345 120.500 -0.001 0.000 2.062 89 R HA -0.165 4.175 4.340 0.000 0.000 0.231 89 R C 2.170 178.469 176.300 -0.000 0.000 1.136 89 R CA 1.669 57.769 56.100 -0.001 0.000 0.948 89 R CB -0.278 30.022 30.300 -0.000 0.000 0.845 89 R HN 0.550 nan 8.270 nan 0.000 0.430 90 Q N 0.070 119.869 119.800 -0.000 0.000 2.547 90 Q HA -0.037 4.303 4.340 0.000 0.000 0.217 90 Q C 1.157 177.157 176.000 -0.000 0.000 0.978 90 Q CA 0.394 56.196 55.803 -0.000 0.000 0.962 90 Q CB 0.258 28.996 28.738 -0.000 0.000 0.990 90 Q HN 0.465 nan 8.270 nan 0.000 0.538 91 L N -2.006 119.216 121.223 -0.000 0.000 2.694 91 L HA 0.058 4.398 4.340 0.000 0.000 0.228 91 L C 1.625 178.495 176.870 -0.000 0.000 1.048 91 L CA 0.096 54.936 54.840 -0.000 0.000 0.887 91 L CB 0.084 42.142 42.059 -0.001 0.000 1.265 91 L HN 0.188 nan 8.230 nan 0.000 0.492 92 L N 0.855 122.078 121.223 -0.000 0.000 2.217 92 L HA -0.116 4.224 4.340 0.000 0.000 0.211 92 L C 2.589 179.459 176.870 -0.000 0.000 1.107 92 L CA 0.905 55.745 54.840 -0.000 0.000 0.783 92 L CB -0.312 41.746 42.059 -0.001 0.000 0.919 92 L HN 0.385 nan 8.230 nan 0.000 0.442 93 E N 1.549 121.749 120.200 -0.000 0.000 2.418 93 E HA -0.147 4.204 4.350 0.000 0.000 0.197 93 E C 1.136 177.736 176.600 -0.000 0.000 1.026 93 E CA 0.890 57.289 56.400 -0.000 0.000 0.862 93 E CB 0.014 29.714 29.700 -0.000 0.000 0.799 93 E HN 0.295 nan 8.360 nan 0.000 0.518 94 A N 1.358 124.178 122.820 -0.000 0.000 2.958 94 A HA 0.488 4.808 4.320 0.000 0.000 0.247 94 A C 0.441 178.025 177.584 -0.000 0.000 1.679 94 A CA 0.550 52.587 52.037 -0.000 0.000 1.345 94 A CB -1.360 17.640 19.000 -0.000 0.000 1.013 94 A HN 0.772 nan 8.150 nan 0.000 0.641 95 A N -1.650 121.170 122.820 -0.000 0.000 2.244 95 A HA 0.386 4.706 4.320 0.000 0.000 0.605 95 A C 1.158 178.741 177.584 -0.000 0.000 0.381 95 A CA 0.707 52.744 52.037 -0.000 0.000 0.288 95 A CB -1.166 17.834 19.000 -0.000 0.000 3.501 95 A HN 2.450 nan 8.150 nan 0.000 0.485 96 G N 0.697 109.497 108.800 -0.000 0.000 4.018 96 G HA2 0.628 4.588 3.960 0.000 0.000 0.195 96 G HA3 0.628 4.588 3.960 0.000 0.000 0.195 96 G C 0.541 175.441 174.900 -0.000 0.000 1.019 96 G CA 1.715 46.815 45.100 -0.000 0.000 0.871 96 G HN 3.222 nan 8.290 nan 0.000 0.339 97 A N 0.254 123.073 122.820 -0.000 0.000 2.423 97 A HA 0.220 4.540 4.320 0.000 0.000 0.682 97 A C -1.506 176.078 177.584 -0.000 0.000 0.145 97 A CA 0.708 52.745 52.037 -0.000 0.000 0.058 97 A CB -0.983 18.017 19.000 -0.000 0.000 3.950 97 A HN 0.849 nan 8.150 nan 0.000 0.545 98 P HA 0.118 nan 4.420 nan 0.000 0.238 98 P C 0.647 177.947 177.300 -0.001 0.000 1.649 98 P CA 0.252 63.351 63.100 -0.001 0.000 0.960 98 P CB -0.492 31.208 31.700 -0.001 0.000 1.911 99 L N 0.031 121.254 121.223 -0.000 0.000 2.955 99 L HA -0.017 4.323 4.340 0.000 0.000 0.260 99 L C 0.622 177.492 176.870 -0.001 0.000 1.146 99 L CA 0.730 55.570 54.840 -0.000 0.000 0.905 99 L CB -0.932 41.126 42.059 -0.000 0.000 1.136 99 L HN 0.155 nan 8.230 nan 0.000 0.438 100 I N -1.928 118.641 120.570 -0.001 0.000 3.004 100 I HA 0.494 4.664 4.170 0.000 0.000 0.305 100 I C 0.369 176.486 176.117 -0.001 0.000 1.312 100 I CA -0.356 60.944 61.300 -0.001 0.000 0.992 100 I CB 1.688 39.687 38.000 -0.001 0.000 1.282 100 I HN -0.190 nan 8.210 nan 0.000 0.449 101 G N 0.515 109.315 108.800 -0.001 0.000 2.389 101 G HA2 0.788 4.748 3.960 0.000 0.000 0.328 101 G HA3 0.788 4.748 3.960 0.000 0.000 0.328 101 G C -0.421 174.478 174.900 -0.001 0.000 1.133 101 G CA -0.099 45.000 45.100 -0.001 0.000 0.891 101 G HN 1.047 nan 8.290 nan 0.000 0.485 102 G N -0.490 108.310 108.800 -0.001 0.000 2.364 102 G HA2 0.556 4.516 3.960 0.000 0.000 0.286 102 G HA3 0.556 4.516 3.960 0.000 0.000 0.286 102 G C 0.949 175.848 174.900 -0.001 0.000 1.241 102 G CA 0.409 45.508 45.100 -0.001 0.000 0.887 102 G HN 1.300 nan 8.290 nan 0.000 0.484 103 G N 0.059 108.858 108.800 -0.002 0.000 2.875 103 G HA2 -0.130 3.830 3.960 0.000 0.000 0.220 103 G HA3 -0.130 3.830 3.960 0.000 0.000 0.220 103 G C 1.268 176.167 174.900 -0.001 0.000 1.293 103 G CA 1.269 46.368 45.100 -0.002 0.000 0.789 103 G HN 1.332 nan 8.290 nan 0.000 0.677 104 L N 1.240 122.462 121.223 -0.001 0.000 2.558 104 L HA 0.225 4.565 4.340 0.000 0.000 0.301 104 L C 0.739 177.609 176.870 -0.001 0.000 1.267 104 L CA 0.290 55.130 54.840 -0.001 0.000 0.854 104 L CB 0.452 42.511 42.059 -0.001 0.000 1.103 104 L HN 0.460 nan 8.230 nan 0.000 0.522 105 S N 4.075 119.775 115.700 -0.000 0.000 2.489 105 S HA 0.749 5.219 4.470 0.000 0.000 0.291 105 S C 0.082 174.682 174.600 -0.000 0.000 1.151 105 S CA -0.532 57.668 58.200 -0.000 0.000 1.082 105 S CB 1.625 64.825 63.200 0.000 0.000 1.019 105 S HN 0.978 nan 8.310 nan 0.000 0.492 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486