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 2zko_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPNTVSSFQ VDCFLWHVRK RVADQELGDA PFLDRLRRDQ KSLRGRGSTL DATA SEQUENCE GLDIETATRA GKQIVERILK 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 0.000 1 M C 0.000 176.296 176.300 -0.007 0.000 0.000 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.000 1 M CB 0.000 32.592 32.600 -0.014 0.000 0.000 2 D N 3.993 124.388 120.400 -0.008 0.000 2.382 2 D HA 0.203 4.837 4.640 -0.011 0.000 0.259 2 D C -1.701 174.604 176.300 0.008 0.000 1.224 2 D CA -0.657 53.343 54.000 -0.000 0.000 0.894 2 D CB 1.171 41.970 40.800 -0.002 0.000 1.127 2 D HN 0.169 nan 8.370 nan 0.000 0.487 3 P HA -0.177 nan 4.420 nan 0.000 0.215 3 P C 0.689 178.006 177.300 0.027 0.000 1.163 3 P CA 1.129 64.240 63.100 0.018 0.000 0.894 3 P CB 0.172 31.880 31.700 0.014 0.000 0.791 4 N N -1.852 116.863 118.700 0.026 0.000 2.331 4 N HA -0.069 4.665 4.740 -0.011 0.000 0.180 4 N C 1.592 177.130 175.510 0.046 0.000 1.019 4 N CA 1.206 54.276 53.050 0.034 0.000 0.881 4 N CB -1.184 37.320 38.487 0.028 0.000 0.972 4 N HN 0.152 nan 8.380 nan 0.000 0.435 5 T N 0.321 114.898 114.554 0.037 0.000 2.708 5 T HA -0.064 4.280 4.350 -0.011 0.000 0.266 5 T C 2.087 176.834 174.700 0.078 0.000 1.037 5 T CA 1.035 63.160 62.100 0.042 0.000 1.146 5 T CB -0.327 68.545 68.868 0.007 0.000 0.865 5 T HN -0.024 nan 8.240 nan 0.000 0.435 6 V N 2.266 122.221 119.914 0.068 0.000 2.307 6 V HA -0.174 3.940 4.120 -0.011 0.000 0.245 6 V C 2.847 179.031 176.094 0.150 0.000 1.045 6 V CA 2.009 64.377 62.300 0.113 0.000 1.024 6 V CB -1.042 30.824 31.823 0.071 0.000 0.651 6 V HN 0.647 nan 8.190 nan 0.000 0.449 7 S N -0.055 115.702 115.700 0.094 0.000 2.382 7 S HA -0.202 4.262 4.470 -0.011 0.000 0.228 7 S C 2.043 176.698 174.600 0.092 0.000 1.027 7 S CA 1.706 59.953 58.200 0.078 0.000 0.991 7 S CB -0.627 62.603 63.200 0.049 0.000 0.823 7 S HN 0.500 nan 8.310 nan 0.000 0.469 8 S N 1.357 117.120 115.700 0.105 0.000 2.382 8 S HA 0.041 4.505 4.470 -0.011 0.000 0.228 8 S C 1.369 176.058 174.600 0.148 0.000 1.027 8 S CA 1.148 59.412 58.200 0.108 0.000 0.991 8 S CB -0.606 62.652 63.200 0.097 0.000 0.823 8 S HN 0.584 nan 8.310 nan 0.000 0.469 9 F N 2.493 122.459 119.950 0.027 0.000 2.102 9 F HA -0.148 4.363 4.527 -0.027 0.000 0.298 9 F C 2.303 178.130 175.800 0.045 0.000 1.105 9 F CA 1.514 59.530 58.000 0.026 0.000 1.239 9 F CB -0.659 38.347 39.000 0.010 0.000 0.991 9 F HN 0.176 nan 8.300 nan 0.000 0.474 10 Q N -0.289 119.509 119.800 -0.002 0.000 2.050 10 Q HA -0.180 4.154 4.340 -0.011 0.000 0.202 10 Q C 2.334 178.312 176.000 -0.037 0.000 0.980 10 Q CA 2.131 57.883 55.803 -0.085 0.000 0.840 10 Q CB -0.621 28.129 28.738 0.021 0.000 0.898 10 Q HN 0.342 nan 8.270 nan 0.000 0.424 11 V N 1.613 121.546 119.914 0.032 0.000 2.287 11 V HA -0.280 3.833 4.120 -0.011 0.000 0.248 11 V C 1.644 177.797 176.094 0.098 0.000 1.053 11 V CA 2.064 64.423 62.300 0.100 0.000 1.027 11 V CB -0.550 31.326 31.823 0.090 0.000 0.646 11 V HN 0.351 nan 8.190 nan 0.000 0.447 12 D N -0.633 119.783 120.400 0.027 0.000 2.123 12 D HA -0.161 4.473 4.640 -0.011 0.000 0.196 12 D C 2.183 178.480 176.300 -0.004 0.000 0.992 12 D CA 1.671 55.682 54.000 0.019 0.000 0.833 12 D CB -0.439 40.373 40.800 0.019 0.000 0.954 12 D HN 0.467 nan 8.370 nan 0.000 0.455 13 C N 0.358 119.562 119.300 -0.160 0.000 2.432 13 C HA -0.152 4.302 4.460 -0.011 0.000 0.277 13 C C 2.500 177.562 174.990 0.121 0.000 1.249 13 C CA 0.091 59.026 59.018 -0.139 0.000 1.725 13 C CB -1.198 26.306 27.740 -0.393 0.000 2.028 13 C HN 0.290 nan 8.230 nan 0.000 0.477 14 F N 1.509 121.456 119.950 -0.006 0.000 2.102 14 F HA -0.079 4.455 4.527 0.013 0.000 0.298 14 F C 2.082 177.963 175.800 0.135 0.000 1.105 14 F CA 1.520 59.560 58.000 0.067 0.000 1.239 14 F CB -0.645 38.369 39.000 0.023 0.000 0.991 14 F HN 0.117 nan 8.300 nan 0.000 0.474 15 L N -1.495 119.694 121.223 -0.057 0.000 2.131 15 L HA -0.220 4.114 4.340 -0.011 0.000 0.210 15 L C 2.326 179.134 176.870 -0.103 0.000 1.092 15 L CA 1.509 56.251 54.840 -0.164 0.000 0.759 15 L CB -1.003 41.045 42.059 -0.018 0.000 0.903 15 L HN 0.405 nan 8.230 nan 0.000 0.435 16 W N 0.680 121.901 121.300 -0.132 0.000 2.355 16 W HA -0.263 4.387 4.660 -0.016 0.000 0.309 16 W C 2.801 179.262 176.519 -0.096 0.000 1.206 16 W CA 2.064 59.342 57.345 -0.111 0.000 1.284 16 W CB -0.227 29.184 29.460 -0.081 0.000 1.145 16 W HN 0.218 nan 8.180 nan 0.000 0.502 17 H N -0.528 118.615 119.070 0.121 0.000 2.352 17 H HA -0.212 4.343 4.556 -0.001 0.000 0.299 17 H C 2.009 177.184 175.328 -0.254 0.000 1.097 17 H CA 3.167 59.204 56.048 -0.018 0.000 1.311 17 H CB -0.548 29.256 29.762 0.069 0.000 1.377 17 H HN 0.018 nan 8.280 nan 0.000 0.504 18 V N 0.716 120.380 119.914 -0.417 0.000 2.332 18 V HA -0.267 3.847 4.120 -0.011 0.000 0.248 18 V C 2.545 178.437 176.094 -0.337 0.000 1.055 18 V CA 2.347 64.387 62.300 -0.432 0.000 1.038 18 V CB -0.481 31.073 31.823 -0.447 0.000 0.651 18 V HN 0.410 nan 8.190 nan 0.000 0.450 19 R N 0.041 120.341 120.500 -0.334 0.000 2.092 19 R HA -0.172 4.162 4.340 -0.011 0.000 0.231 19 R C 2.367 178.472 176.300 -0.326 0.000 1.119 19 R CA 1.434 57.400 56.100 -0.224 0.000 0.970 19 R CB -0.340 29.699 30.300 -0.436 0.000 0.864 19 R HN 0.331 nan 8.270 nan 0.000 0.440 20 K N 0.815 120.811 120.400 -0.674 0.000 2.057 20 K HA -0.093 4.221 4.320 -0.011 0.000 0.207 20 K C 1.897 178.285 176.600 -0.353 0.000 1.049 20 K CA 1.434 57.344 56.287 -0.629 0.000 0.931 20 K CB 0.063 32.066 32.500 -0.828 0.000 0.714 20 K HN -0.046 nan 8.250 nan 0.000 0.440 21 R N 0.073 120.342 120.500 -0.384 0.000 2.092 21 R HA -0.018 4.315 4.340 -0.011 0.000 0.231 21 R C 2.264 178.454 176.300 -0.184 0.000 1.119 21 R CA 1.147 57.081 56.100 -0.277 0.000 0.970 21 R CB -0.822 29.283 30.300 -0.325 0.000 0.864 21 R HN 0.130 nan 8.270 nan 0.000 0.440 22 V N 1.367 121.179 119.914 -0.169 0.000 2.332 22 V HA -0.245 3.869 4.120 -0.011 0.000 0.248 22 V C 2.562 178.568 176.094 -0.146 0.000 1.055 22 V CA 1.975 64.182 62.300 -0.155 0.000 1.038 22 V CB -0.830 30.898 31.823 -0.158 0.000 0.651 22 V HN 0.320 nan 8.190 nan 0.000 0.450 23 A N -0.270 122.511 122.820 -0.065 0.000 1.898 23 A HA -0.235 4.079 4.320 -0.011 0.000 0.216 23 A C 1.971 179.514 177.584 -0.069 0.000 1.181 23 A CA 1.908 53.925 52.037 -0.033 0.000 0.620 23 A CB -0.630 18.377 19.000 0.012 0.000 0.819 23 A HN 0.522 nan 8.150 nan 0.000 0.442 24 D N -0.135 120.212 120.400 -0.089 0.000 2.178 24 D HA -0.104 4.529 4.640 -0.011 0.000 0.201 24 D C 1.606 177.867 176.300 -0.066 0.000 0.980 24 D CA 0.933 54.891 54.000 -0.071 0.000 0.842 24 D CB -0.178 40.575 40.800 -0.078 0.000 0.948 24 D HN 0.448 nan 8.370 nan 0.000 0.472 25 Q N 0.425 120.175 119.800 -0.083 0.000 2.322 25 Q HA -0.003 4.331 4.340 -0.011 0.000 0.203 25 Q C -0.202 175.750 176.000 -0.082 0.000 0.923 25 Q CA 0.203 55.959 55.803 -0.078 0.000 0.949 25 Q CB 0.508 29.193 28.738 -0.088 0.000 1.039 25 Q HN 0.246 nan 8.270 nan 0.000 0.496 26 E N -0.246 119.905 120.200 -0.081 0.000 2.513 26 E HA -0.214 4.129 4.350 -0.011 0.000 0.257 26 E C 0.285 176.819 176.600 -0.110 0.000 1.098 26 E CA 0.416 56.769 56.400 -0.079 0.000 0.752 26 E CB -1.794 27.872 29.700 -0.056 0.000 1.324 26 E HN 0.398 nan 8.360 nan 0.000 0.403 27 L N -1.134 119.992 121.223 -0.162 0.000 2.664 27 L HA 0.211 4.544 4.340 -0.011 0.000 0.233 27 L C 1.407 178.075 176.870 -0.336 0.000 1.113 27 L CA 0.539 55.245 54.840 -0.222 0.000 0.896 27 L CB 0.590 42.505 42.059 -0.240 0.000 1.163 27 L HN 0.150 nan 8.230 nan 0.000 0.497 28 G N 0.287 108.893 108.800 -0.324 0.000 2.372 28 G HA2 0.331 4.284 3.960 -0.011 0.000 0.283 28 G HA3 0.331 4.284 3.960 -0.011 0.000 0.283 28 G C -0.708 174.113 174.900 -0.131 0.000 1.177 28 G CA -0.393 44.479 45.100 -0.380 0.000 0.842 28 G HN 0.154 nan 8.290 nan 0.000 0.503 29 D N 1.092 121.443 120.400 -0.082 0.000 2.411 29 D HA 0.391 5.024 4.640 -0.011 0.000 0.251 29 D C 1.452 177.796 176.300 0.074 0.000 1.201 29 D CA -0.013 53.989 54.000 0.002 0.000 0.996 29 D CB 0.892 41.691 40.800 -0.003 0.000 1.101 29 D HN 0.339 nan 8.370 nan 0.000 0.504 30 A N -0.046 122.804 122.820 0.049 0.000 1.902 30 A HA -0.038 4.276 4.320 -0.011 0.000 0.217 30 A C -0.404 177.221 177.584 0.069 0.000 1.181 30 A CA 1.405 53.474 52.037 0.053 0.000 0.623 30 A CB -1.707 17.311 19.000 0.030 0.000 0.818 30 A HN 0.569 nan 8.150 nan 0.000 0.443 31 P HA -0.132 nan 4.420 nan 0.000 0.217 31 P C 1.407 178.759 177.300 0.086 0.000 1.150 31 P CA 0.862 64.001 63.100 0.065 0.000 0.832 31 P CB -0.136 31.600 31.700 0.059 0.000 0.787 32 F N 0.268 120.201 119.950 -0.029 0.000 2.126 32 F HA -0.176 4.344 4.527 -0.011 0.000 0.299 32 F C 1.892 177.662 175.800 -0.050 0.000 1.096 32 F CA 1.504 59.476 58.000 -0.046 0.000 1.255 32 F CB -0.718 38.245 39.000 -0.061 0.000 0.997 32 F HN -0.252 nan 8.300 nan 0.000 0.479 33 L N -0.315 121.008 121.223 0.167 0.000 2.093 33 L HA -0.196 4.138 4.340 -0.011 0.000 0.208 33 L C 2.079 178.947 176.870 -0.003 0.000 1.085 33 L CA 1.136 56.013 54.840 0.062 0.000 0.755 33 L CB -0.889 41.221 42.059 0.085 0.000 0.904 33 L HN 0.071 nan 8.230 nan 0.000 0.435 34 D N 0.330 120.734 120.400 0.008 0.000 2.123 34 D HA -0.158 4.476 4.640 -0.011 0.000 0.196 34 D C 2.357 178.645 176.300 -0.020 0.000 0.992 34 D CA 1.181 55.183 54.000 0.003 0.000 0.833 34 D CB -0.112 40.694 40.800 0.010 0.000 0.954 34 D HN 0.260 nan 8.370 nan 0.000 0.455 35 R N -0.111 120.346 120.500 -0.072 0.000 2.092 35 R HA -0.056 4.277 4.340 -0.011 0.000 0.231 35 R C 2.313 178.560 176.300 -0.088 0.000 1.119 35 R CA 0.316 56.358 56.100 -0.097 0.000 0.970 35 R CB -0.383 29.817 30.300 -0.168 0.000 0.864 35 R HN 0.137 nan 8.270 nan 0.000 0.440 36 L N 1.328 122.446 121.223 -0.174 0.000 2.046 36 L HA -0.188 4.146 4.340 -0.011 0.000 0.208 36 L C 2.541 179.551 176.870 0.233 0.000 1.077 36 L CA 1.720 56.513 54.840 -0.079 0.000 0.747 36 L CB -0.355 41.538 42.059 -0.277 0.000 0.896 36 L HN 0.025 nan 8.230 nan 0.000 0.432 37 R N -0.614 119.959 120.500 0.121 0.000 2.073 37 R HA -0.207 4.127 4.340 -0.011 0.000 0.234 37 R C 2.581 178.944 176.300 0.104 0.000 1.134 37 R CA 1.722 57.902 56.100 0.134 0.000 0.952 37 R CB -0.372 29.973 30.300 0.074 0.000 0.850 37 R HN 0.351 nan 8.270 nan 0.000 0.433 38 R N 0.193 120.733 120.500 0.067 0.000 2.091 38 R HA -0.152 4.182 4.340 -0.011 0.000 0.238 38 R C 1.148 177.477 176.300 0.048 0.000 1.136 38 R CA 2.199 58.325 56.100 0.042 0.000 0.959 38 R CB -0.185 30.130 30.300 0.024 0.000 0.856 38 R HN 0.278 nan 8.270 nan 0.000 0.437 39 D N -0.043 120.416 120.400 0.099 0.000 2.224 39 D HA -0.151 4.483 4.640 -0.011 0.000 0.205 39 D C 1.766 178.038 176.300 -0.047 0.000 0.965 39 D CA 0.731 54.789 54.000 0.097 0.000 0.852 39 D CB -0.148 40.781 40.800 0.215 0.000 0.947 39 D HN 0.404 nan 8.370 nan 0.000 0.494 40 Q N 0.879 120.651 119.800 -0.047 0.000 2.084 40 Q HA -0.170 4.164 4.340 -0.011 0.000 0.202 40 Q C 1.713 177.578 176.000 -0.224 0.000 0.978 40 Q CA 1.289 56.857 55.803 -0.391 0.000 0.844 40 Q CB 0.177 28.818 28.738 -0.161 0.000 0.898 40 Q HN 0.166 nan 8.270 nan 0.000 0.426 41 K N -0.190 120.159 120.400 -0.085 0.000 2.057 41 K HA -0.109 4.205 4.320 -0.011 0.000 0.206 41 K C 2.335 178.906 176.600 -0.049 0.000 1.050 41 K CA 1.270 57.524 56.287 -0.056 0.000 0.935 41 K CB -0.246 32.242 32.500 -0.019 0.000 0.715 41 K HN 0.078 nan 8.250 nan 0.000 0.439 42 S N 1.294 116.973 115.700 -0.036 0.000 2.356 42 S HA -0.098 4.365 4.470 -0.011 0.000 0.223 42 S C 1.951 176.553 174.600 0.003 0.000 1.032 42 S CA 1.005 59.199 58.200 -0.010 0.000 1.005 42 S CB -0.205 63.001 63.200 0.009 0.000 0.867 42 S HN 0.207 nan 8.310 nan 0.000 0.449 43 L N 0.648 121.850 121.223 -0.034 0.000 2.141 43 L HA -0.013 4.321 4.340 -0.011 0.000 0.209 43 L C 2.915 179.830 176.870 0.074 0.000 1.094 43 L CA 1.064 55.930 54.840 0.044 0.000 0.763 43 L CB -0.391 41.579 42.059 -0.148 0.000 0.908 43 L HN 0.282 nan 8.230 nan 0.000 0.437 44 R N -0.256 120.218 120.500 -0.043 0.000 2.081 44 R HA -0.114 4.220 4.340 -0.011 0.000 0.235 44 R C 2.369 178.659 176.300 -0.018 0.000 1.131 44 R CA 1.350 57.430 56.100 -0.034 0.000 0.960 44 R CB -0.688 29.570 30.300 -0.069 0.000 0.856 44 R HN 0.416 nan 8.270 nan 0.000 0.436 45 G N 0.728 109.515 108.800 -0.021 0.000 2.402 45 G HA2 -0.242 3.712 3.960 -0.011 0.000 0.216 45 G HA3 -0.242 3.712 3.960 -0.011 0.000 0.216 45 G C 1.392 176.260 174.900 -0.053 0.000 1.162 45 G CA 0.358 45.439 45.100 -0.031 0.000 0.777 45 G HN 0.227 nan 8.290 nan 0.000 0.539 46 R N 0.107 120.587 120.500 -0.034 0.000 2.073 46 R HA -0.013 4.321 4.340 -0.011 0.000 0.234 46 R C 2.922 179.015 176.300 -0.344 0.000 1.134 46 R CA 1.090 57.117 56.100 -0.121 0.000 0.952 46 R CB -0.675 29.632 30.300 0.011 0.000 0.850 46 R HN 0.347 nan 8.270 nan 0.000 0.433 47 G N 0.219 108.875 108.800 -0.240 0.000 2.446 47 G HA2 -0.288 3.666 3.960 -0.011 0.000 0.217 47 G HA3 -0.288 3.666 3.960 -0.011 0.000 0.217 47 G C 1.461 176.238 174.900 -0.206 0.000 1.168 47 G CA 1.076 46.003 45.100 -0.290 0.000 0.771 47 G HN 0.249 nan 8.290 nan 0.000 0.551 48 S N 0.169 115.801 115.700 -0.113 0.000 2.368 48 S HA -0.119 4.345 4.470 -0.011 0.000 0.225 48 S C 2.534 177.070 174.600 -0.107 0.000 1.030 48 S CA 1.723 59.871 58.200 -0.087 0.000 0.999 48 S CB -0.514 62.653 63.200 -0.056 0.000 0.844 48 S HN 0.455 nan 8.310 nan 0.000 0.459 49 T N 2.606 117.083 114.554 -0.127 0.000 2.746 49 T HA 0.030 4.373 4.350 -0.011 0.000 0.267 49 T C 1.603 176.217 174.700 -0.143 0.000 1.039 49 T CA 0.981 63.009 62.100 -0.119 0.000 1.142 49 T CB -0.319 68.482 68.868 -0.112 0.000 0.866 49 T HN 0.274 nan 8.240 nan 0.000 0.444 50 L N 0.118 121.208 121.223 -0.222 0.000 2.418 50 L HA 0.235 4.569 4.340 -0.011 0.000 0.218 50 L C 1.859 178.632 176.870 -0.162 0.000 1.125 50 L CA 0.393 55.096 54.840 -0.229 0.000 0.835 50 L CB -0.462 41.357 42.059 -0.399 0.000 0.953 50 L HN 0.476 nan 8.230 nan 0.000 0.454 51 G N 0.904 109.622 108.800 -0.137 0.000 2.198 51 G HA2 -0.264 3.690 3.960 -0.011 0.000 0.257 51 G HA3 -0.264 3.690 3.960 -0.011 0.000 0.257 51 G C -0.046 174.815 174.900 -0.065 0.000 1.042 51 G CA 0.081 45.132 45.100 -0.082 0.000 0.791 51 G HN 0.231 nan 8.290 nan 0.000 0.502 52 L N -0.563 120.606 121.223 -0.089 0.000 2.303 52 L HA 0.656 4.990 4.340 -0.011 0.000 0.266 52 L C -0.290 176.628 176.870 0.080 0.000 1.011 52 L CA -1.181 53.659 54.840 -0.001 0.000 0.818 52 L CB 1.642 43.706 42.059 0.007 0.000 1.326 52 L HN 0.103 nan 8.230 nan 0.000 0.435 53 D N 0.674 121.152 120.400 0.130 0.000 2.256 53 D HA 0.294 4.928 4.640 -0.011 0.000 0.240 53 D C 0.846 177.241 176.300 0.157 0.000 1.062 53 D CA -0.283 53.784 54.000 0.113 0.000 0.832 53 D CB 1.856 42.692 40.800 0.060 0.000 1.135 53 D HN 0.386 nan 8.370 nan 0.000 0.484 54 I N 2.663 123.306 120.570 0.122 0.000 2.208 54 I HA -0.266 3.898 4.170 -0.011 0.000 0.245 54 I C 1.785 177.887 176.117 -0.025 0.000 1.097 54 I CA 0.977 62.286 61.300 0.015 0.000 1.363 54 I CB 0.158 38.125 38.000 -0.055 0.000 1.051 54 I HN 0.405 nan 8.210 nan 0.000 0.413 55 E N 0.362 120.563 120.200 0.003 0.000 2.072 55 E HA -0.152 4.192 4.350 -0.011 0.000 0.191 55 E C 2.219 178.815 176.600 -0.006 0.000 0.985 55 E CA 1.555 57.954 56.400 -0.002 0.000 0.801 55 E CB -0.485 29.220 29.700 0.008 0.000 0.750 55 E HN 0.356 nan 8.360 nan 0.000 0.452 56 T N 0.343 114.905 114.554 0.014 0.000 2.708 56 T HA -0.139 4.204 4.350 -0.011 0.000 0.266 56 T C 1.888 176.595 174.700 0.011 0.000 1.037 56 T CA 1.446 63.556 62.100 0.016 0.000 1.146 56 T CB -0.389 68.499 68.868 0.034 0.000 0.865 56 T HN 0.280 nan 8.240 nan 0.000 0.435 57 A N 1.229 124.063 122.820 0.023 0.000 1.972 57 A HA -0.123 4.191 4.320 -0.011 0.000 0.219 57 A C 2.525 180.072 177.584 -0.062 0.000 1.169 57 A CA 1.987 54.016 52.037 -0.013 0.000 0.635 57 A CB -1.244 17.707 19.000 -0.082 0.000 0.810 57 A HN 0.469 nan 8.150 nan 0.000 0.446 58 T N -0.126 114.399 114.554 -0.048 0.000 2.684 58 T HA -0.182 4.161 4.350 -0.011 0.000 0.267 58 T C 2.040 176.744 174.700 0.007 0.000 1.036 58 T CA 1.734 63.850 62.100 0.027 0.000 1.148 58 T CB -0.258 68.619 68.868 0.015 0.000 0.863 58 T HN 0.571 nan 8.240 nan 0.000 0.436 59 R N 0.925 121.400 120.500 -0.042 0.000 2.081 59 R HA 0.040 4.374 4.340 -0.011 0.000 0.235 59 R C 2.828 179.061 176.300 -0.112 0.000 1.131 59 R CA 1.263 57.316 56.100 -0.079 0.000 0.960 59 R CB -0.470 29.797 30.300 -0.054 0.000 0.856 59 R HN 0.363 nan 8.270 nan 0.000 0.436 60 A N 0.843 123.619 122.820 -0.072 0.000 1.902 60 A HA -0.071 4.243 4.320 -0.011 0.000 0.217 60 A C 2.408 179.928 177.584 -0.108 0.000 1.181 60 A CA 1.700 53.696 52.037 -0.068 0.000 0.623 60 A CB -1.082 17.906 19.000 -0.020 0.000 0.818 60 A HN 0.462 nan 8.150 nan 0.000 0.443 61 G N -0.410 108.331 108.800 -0.099 0.000 2.422 61 G HA2 -0.254 3.700 3.960 -0.011 0.000 0.218 61 G HA3 -0.254 3.700 3.960 -0.011 0.000 0.218 61 G C 1.623 176.271 174.900 -0.421 0.000 1.146 61 G CA 1.200 46.243 45.100 -0.096 0.000 0.769 61 G HN 0.590 nan 8.290 nan 0.000 0.547 62 K N 0.068 119.996 120.400 -0.788 0.000 2.026 62 K HA -0.163 4.151 4.320 -0.011 0.000 0.208 62 K C 2.489 178.735 176.600 -0.591 0.000 1.048 62 K CA 1.691 57.186 56.287 -1.320 0.000 0.929 62 K CB -0.257 31.703 32.500 -0.900 0.000 0.713 62 K HN 0.427 nan 8.250 nan 0.000 0.439 63 Q N 0.591 120.193 119.800 -0.330 0.000 2.061 63 Q HA -0.186 4.148 4.340 -0.011 0.000 0.204 63 Q C 2.081 177.992 176.000 -0.148 0.000 0.984 63 Q CA 1.871 57.562 55.803 -0.187 0.000 0.846 63 Q CB -0.110 28.557 28.738 -0.119 0.000 0.902 63 Q HN 0.415 nan 8.270 nan 0.000 0.421 64 I N -0.175 120.311 120.570 -0.139 0.000 2.179 64 I HA -0.288 3.876 4.170 -0.011 0.000 0.242 64 I C 2.285 178.362 176.117 -0.068 0.000 1.088 64 I CA 0.939 62.193 61.300 -0.077 0.000 1.357 64 I CB -0.261 37.714 38.000 -0.043 0.000 1.051 64 I HN 0.102 nan 8.210 nan 0.000 0.409 65 V N 0.670 120.522 119.914 -0.104 0.000 2.343 65 V HA -0.282 3.831 4.120 -0.011 0.000 0.247 65 V C 2.346 178.419 176.094 -0.035 0.000 1.051 65 V CA 1.938 64.220 62.300 -0.030 0.000 1.036 65 V CB -0.697 31.158 31.823 0.054 0.000 0.654 65 V HN 0.439 nan 8.190 nan 0.000 0.451 66 E N -0.144 119.998 120.200 -0.097 0.000 2.118 66 E HA -0.286 4.057 4.350 -0.011 0.000 0.195 66 E C 2.383 178.963 176.600 -0.033 0.000 0.992 66 E CA 1.503 57.868 56.400 -0.058 0.000 0.804 66 E CB -0.230 29.419 29.700 -0.084 0.000 0.741 66 E HN 0.531 nan 8.360 nan 0.000 0.458 67 R N 1.484 121.960 120.500 -0.039 0.000 2.073 67 R HA -0.142 4.192 4.340 -0.011 0.000 0.234 67 R C 2.508 178.803 176.300 -0.009 0.000 1.134 67 R CA 1.768 57.855 56.100 -0.023 0.000 0.952 67 R CB -0.425 29.860 30.300 -0.025 0.000 0.850 67 R HN 0.320 nan 8.270 nan 0.000 0.433 68 I N -1.693 118.875 120.570 -0.003 0.000 2.928 68 I HA -0.032 4.132 4.170 -0.011 0.000 0.266 68 I C 1.408 177.533 176.117 0.014 0.000 1.234 68 I CA 0.951 62.256 61.300 0.008 0.000 1.483 68 I CB -0.012 37.997 38.000 0.015 0.000 1.097 68 I HN 0.138 nan 8.210 nan 0.000 0.455 69 L N 0.738 121.970 121.223 0.015 0.000 2.529 69 L HA 0.198 4.532 4.340 -0.011 0.000 0.223 69 L C 1.531 178.410 176.870 0.015 0.000 1.113 69 L CA 0.165 55.018 54.840 0.021 0.000 0.861 69 L CB -0.234 41.845 42.059 0.034 0.000 1.012 69 L HN 0.231 nan 8.230 nan 0.000 0.461 70 K N 0.000 120.405 120.400 0.008 0.000 2.780 70 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 70 K CA 0.000 56.290 56.287 0.005 0.000 0.838 70 K CB 0.000 32.500 32.500 0.000 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543