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 3djh_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.340 177.300 0.067 0.000 1.155 1 P CA 0.000 63.106 63.100 0.009 0.000 0.800 1 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 2 M N 2.294 121.975 119.600 0.134 0.000 2.326 2 M HA 0.700 5.181 4.480 0.001 0.000 0.292 2 M C -2.089 174.377 176.300 0.276 0.000 1.081 2 M CA -0.642 54.760 55.300 0.169 0.000 0.919 2 M CB 1.927 34.595 32.600 0.114 0.000 1.634 2 M HN 0.377 nan 8.290 nan 0.000 0.451 3 F N 6.459 126.448 119.950 0.065 0.000 2.493 3 F HA 0.707 5.234 4.527 0.000 0.000 0.329 3 F C -1.768 174.071 175.800 0.065 0.000 1.126 3 F CA -0.900 57.128 58.000 0.047 0.000 0.937 3 F CB 1.167 40.157 39.000 -0.017 0.000 1.146 3 F HN 0.518 nan 8.300 nan 0.000 0.442 4 I N 7.105 127.347 120.570 -0.547 0.000 2.465 4 I HA 0.500 4.670 4.170 0.001 0.000 0.291 4 I C -1.121 174.542 176.117 -0.758 0.000 1.014 4 I CA -1.265 59.742 61.300 -0.488 0.000 1.093 4 I CB 1.931 39.810 38.000 -0.202 0.000 1.267 4 I HN 0.419 nan 8.210 nan 0.000 0.431 5 V N 6.849 126.421 119.914 -0.571 0.000 2.444 5 V HA 0.494 4.615 4.120 0.001 0.000 0.294 5 V C -0.892 175.073 176.094 -0.215 0.000 1.022 5 V CA -0.230 61.856 62.300 -0.357 0.000 0.850 5 V CB 1.618 33.345 31.823 -0.159 0.000 0.992 5 V HN 0.748 nan 8.190 nan 0.000 0.426 6 N N 4.048 122.660 118.700 -0.146 0.000 2.408 6 N HA 0.533 5.273 4.740 0.001 0.000 0.280 6 N C -0.862 174.627 175.510 -0.035 0.000 1.002 6 N CA -0.105 52.888 53.050 -0.095 0.000 0.907 6 N CB 2.037 40.478 38.487 -0.077 0.000 1.161 6 N HN 0.822 nan 8.380 nan 0.000 0.488 7 T N 0.255 114.794 114.554 -0.025 0.000 2.894 7 T HA 0.174 4.524 4.350 0.001 0.000 0.309 7 T C 0.470 175.165 174.700 -0.009 0.000 1.208 7 T CA -0.706 61.389 62.100 -0.009 0.000 1.016 7 T CB 0.735 69.597 68.868 -0.010 0.000 1.192 7 T HN 0.573 nan 8.240 nan 0.000 0.491 8 N N 2.189 120.886 118.700 -0.005 0.000 2.461 8 N HA 0.033 4.773 4.740 0.001 0.000 0.188 8 N C 0.493 175.994 175.510 -0.015 0.000 1.134 8 N CA 0.074 53.121 53.050 -0.006 0.000 0.878 8 N CB -0.419 38.069 38.487 0.001 0.000 0.972 8 N HN 0.330 nan 8.380 nan 0.000 0.456 9 V N 3.297 123.196 119.914 -0.025 0.000 2.673 9 V HA 0.098 4.218 4.120 0.001 0.000 0.303 9 V C -1.778 174.297 176.094 -0.031 0.000 1.046 9 V CA -0.963 61.315 62.300 -0.037 0.000 1.126 9 V CB 0.546 32.334 31.823 -0.058 0.000 0.934 9 V HN 0.233 nan 8.190 nan 0.000 0.487 10 P HA 0.092 nan 4.420 nan 0.000 0.274 10 P C 0.753 178.039 177.300 -0.023 0.000 1.231 10 P CA -0.298 62.790 63.100 -0.021 0.000 0.790 10 P CB 0.673 32.362 31.700 -0.019 0.000 0.951 11 R N 2.449 122.942 120.500 -0.011 0.000 2.103 11 R HA -0.196 4.144 4.340 0.001 0.000 0.242 11 R C 2.249 178.543 176.300 -0.011 0.000 1.142 11 R CA 2.122 58.219 56.100 -0.004 0.000 0.960 11 R CB -1.869 28.436 30.300 0.008 0.000 0.858 11 R HN 0.694 nan 8.270 nan 0.000 0.439 12 A N -0.603 122.209 122.820 -0.013 0.000 2.070 12 A HA -0.025 4.296 4.320 0.001 0.000 0.220 12 A C 2.238 179.805 177.584 -0.030 0.000 1.159 12 A CA 1.800 53.828 52.037 -0.015 0.000 0.656 12 A CB -0.414 18.579 19.000 -0.012 0.000 0.800 12 A HN 0.555 nan 8.150 nan 0.000 0.453 13 S N -0.758 114.915 115.700 -0.045 0.000 2.593 13 S HA 0.155 4.625 4.470 0.001 0.000 0.217 13 S C 0.394 174.925 174.600 -0.116 0.000 0.966 13 S CA -0.103 58.056 58.200 -0.070 0.000 0.914 13 S CB 0.041 63.200 63.200 -0.069 0.000 0.776 13 S HN 0.229 nan 8.310 nan 0.000 0.523 14 V N 4.630 124.480 119.914 -0.106 0.000 2.427 14 V HA 0.229 4.350 4.120 0.001 0.000 0.268 14 V C -2.263 173.776 176.094 -0.091 0.000 1.046 14 V CA -1.953 60.249 62.300 -0.162 0.000 0.970 14 V CB 0.247 32.028 31.823 -0.070 0.000 1.001 14 V HN 0.136 nan 8.190 nan 0.000 0.476 15 P HA 0.157 nan 4.420 nan 0.000 0.269 15 P C -0.501 176.842 177.300 0.071 0.000 1.209 15 P CA -0.414 62.676 63.100 -0.016 0.000 0.776 15 P CB 0.397 32.091 31.700 -0.010 0.000 0.876 16 D N 1.273 121.709 120.400 0.060 0.000 2.493 16 D HA 0.269 4.909 4.640 0.001 0.000 0.240 16 D C 1.600 177.961 176.300 0.101 0.000 1.142 16 D CA 1.719 55.764 54.000 0.075 0.000 0.872 16 D CB -0.032 40.797 40.800 0.049 0.000 1.173 16 D HN 0.672 nan 8.370 nan 0.000 0.467 17 G N 1.906 110.774 108.800 0.114 0.000 2.176 17 G HA2 -0.366 3.594 3.960 0.001 0.000 0.253 17 G HA3 -0.366 3.594 3.960 0.001 0.000 0.253 17 G C 0.895 175.893 174.900 0.164 0.000 0.979 17 G CA 0.202 45.368 45.100 0.111 0.000 0.641 17 G HN 0.468 nan 8.290 nan 0.000 0.530 18 F N 1.155 121.127 119.950 0.037 0.000 2.134 18 F HA 0.118 4.645 4.527 0.001 0.000 0.299 18 F C 2.539 178.376 175.800 0.061 0.000 1.097 18 F CA 2.104 60.132 58.000 0.048 0.000 1.264 18 F CB -0.380 38.650 39.000 0.049 0.000 1.001 18 F HN 0.222 nan 8.300 nan 0.000 0.479 19 L N -0.989 120.245 121.223 0.017 0.000 2.046 19 L HA -0.244 4.096 4.340 0.001 0.000 0.208 19 L C 2.512 179.342 176.870 -0.066 0.000 1.077 19 L CA 1.522 56.323 54.840 -0.065 0.000 0.747 19 L CB -1.002 41.074 42.059 0.029 0.000 0.896 19 L HN 0.059 nan 8.230 nan 0.000 0.432 20 S N -0.629 115.062 115.700 -0.015 0.000 2.368 20 S HA -0.223 4.247 4.470 0.001 0.000 0.224 20 S C 1.869 176.450 174.600 -0.031 0.000 1.029 20 S CA 1.365 59.559 58.200 -0.010 0.000 0.988 20 S CB -0.132 63.077 63.200 0.016 0.000 0.838 20 S HN 0.427 nan 8.310 nan 0.000 0.462 21 E N 1.107 121.285 120.200 -0.037 0.000 2.051 21 E HA -0.126 4.224 4.350 0.001 0.000 0.192 21 E C 1.981 178.515 176.600 -0.111 0.000 0.991 21 E CA 0.903 57.278 56.400 -0.042 0.000 0.799 21 E CB -0.184 29.529 29.700 0.021 0.000 0.748 21 E HN 0.405 nan 8.360 nan 0.000 0.449 22 L N 0.483 121.567 121.223 -0.232 0.000 2.042 22 L HA -0.215 4.125 4.340 0.001 0.000 0.210 22 L C 2.694 179.486 176.870 -0.131 0.000 1.076 22 L CA 1.737 56.436 54.840 -0.235 0.000 0.749 22 L CB -0.681 41.196 42.059 -0.302 0.000 0.893 22 L HN 0.247 nan 8.230 nan 0.000 0.432 23 T N -1.334 113.169 114.554 -0.085 0.000 2.652 23 T HA -0.254 4.096 4.350 0.001 0.000 0.267 23 T C 2.075 176.750 174.700 -0.042 0.000 1.039 23 T CA 1.680 63.754 62.100 -0.043 0.000 1.153 23 T CB -0.260 68.596 68.868 -0.020 0.000 0.863 23 T HN 0.304 nan 8.240 nan 0.000 0.428 24 Q N 0.705 120.482 119.800 -0.038 0.000 2.050 24 Q HA -0.078 4.262 4.340 0.001 0.000 0.202 24 Q C 2.744 178.724 176.000 -0.034 0.000 0.980 24 Q CA 1.058 56.846 55.803 -0.025 0.000 0.840 24 Q CB -0.498 28.231 28.738 -0.015 0.000 0.898 24 Q HN 0.604 nan 8.270 nan 0.000 0.424 25 Q N -0.110 119.659 119.800 -0.052 0.000 2.119 25 Q HA 0.050 4.391 4.340 0.001 0.000 0.201 25 Q C 2.238 178.195 176.000 -0.071 0.000 0.972 25 Q CA 1.075 56.845 55.803 -0.055 0.000 0.847 25 Q CB -0.292 28.405 28.738 -0.067 0.000 0.903 25 Q HN 0.466 nan 8.270 nan 0.000 0.433 26 L N -0.005 121.153 121.223 -0.109 0.000 2.109 26 L HA -0.099 4.242 4.340 0.001 0.000 0.207 26 L C 2.424 179.247 176.870 -0.078 0.000 1.086 26 L CA 0.824 55.583 54.840 -0.135 0.000 0.760 26 L CB -0.548 41.407 42.059 -0.173 0.000 0.910 26 L HN 0.098 nan 8.230 nan 0.000 0.437 27 A N -0.374 122.417 122.820 -0.047 0.000 1.883 27 A HA -0.309 4.012 4.320 0.001 0.000 0.217 27 A C 2.257 179.832 177.584 -0.014 0.000 1.186 27 A CA 2.019 54.042 52.037 -0.024 0.000 0.624 27 A CB -0.617 18.377 19.000 -0.009 0.000 0.822 27 A HN 0.478 nan 8.150 nan 0.000 0.444 28 Q N -0.777 119.016 119.800 -0.011 0.000 2.084 28 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 28 Q C 2.201 178.213 176.000 0.020 0.000 0.978 28 Q CA 1.612 57.416 55.803 0.001 0.000 0.844 28 Q CB -0.314 28.424 28.738 -0.001 0.000 0.898 28 Q HN 0.621 nan 8.270 nan 0.000 0.426 29 A N 0.109 122.951 122.820 0.036 0.000 1.897 29 A HA -0.141 4.179 4.320 0.001 0.000 0.215 29 A C 2.187 179.897 177.584 0.209 0.000 1.181 29 A CA 1.850 53.964 52.037 0.129 0.000 0.620 29 A CB -0.850 18.256 19.000 0.177 0.000 0.821 29 A HN 0.627 nan 8.150 nan 0.000 0.443 30 T N -4.541 110.074 114.554 0.102 0.000 3.067 30 T HA 0.360 4.710 4.350 0.001 0.000 0.261 30 T C 1.554 176.275 174.700 0.036 0.000 1.110 30 T CA 1.197 63.352 62.100 0.091 0.000 1.113 30 T CB -0.056 68.790 68.868 -0.038 0.000 0.917 30 T HN 1.694 nan 8.240 nan 0.000 0.499 31 G N 1.462 110.269 108.800 0.012 0.000 2.184 31 G HA2 -0.234 3.727 3.960 0.001 0.000 0.264 31 G HA3 -0.234 3.727 3.960 0.001 0.000 0.264 31 G C 0.103 174.981 174.900 -0.037 0.000 0.975 31 G CA 0.187 45.280 45.100 -0.011 0.000 0.642 31 G HN 0.599 nan 8.290 nan 0.000 0.536 32 K N 0.866 121.236 120.400 -0.050 0.000 2.154 32 K HA 0.467 4.787 4.320 0.001 0.000 0.264 32 K C -2.348 174.236 176.600 -0.027 0.000 1.008 32 K CA -2.001 54.236 56.287 -0.082 0.000 0.937 32 K CB 0.720 33.149 32.500 -0.119 0.000 1.002 32 K HN 0.063 nan 8.250 nan 0.000 0.469 33 P HA 0.056 nan 4.420 nan 0.000 0.268 33 P C -1.845 175.518 177.300 0.105 0.000 1.205 33 P CA -1.104 62.045 63.100 0.081 0.000 0.771 33 P CB 0.138 31.941 31.700 0.172 0.000 0.858 34 P HA -0.168 nan 4.420 nan 0.000 0.222 34 P C 1.054 178.379 177.300 0.041 0.000 1.147 34 P CA 1.422 64.546 63.100 0.041 0.000 0.790 34 P CB 0.083 31.796 31.700 0.021 0.000 0.780 35 Q N -1.195 118.630 119.800 0.042 0.000 2.297 35 Q HA -0.141 4.199 4.340 0.001 0.000 0.208 35 Q C 1.414 177.323 176.000 -0.152 0.000 0.981 35 Q CA 1.399 57.169 55.803 -0.055 0.000 0.876 35 Q CB -0.893 27.783 28.738 -0.104 0.000 0.921 35 Q HN 0.445 nan 8.270 nan 0.000 0.446 36 Y N -0.822 119.435 120.300 -0.070 0.000 2.457 36 Y HA 0.158 4.708 4.550 0.001 0.000 0.263 36 Y C 0.107 175.953 175.900 -0.091 0.000 1.164 36 Y CA -0.452 57.573 58.100 -0.125 0.000 1.274 36 Y CB 0.785 39.125 38.460 -0.201 0.000 1.097 36 Y HN -0.013 nan 8.280 nan 0.000 0.523 37 I N 1.124 121.736 120.570 0.069 0.000 2.331 37 I HA 0.408 4.578 4.170 0.001 0.000 0.292 37 I C 0.210 176.353 176.117 0.043 0.000 0.998 37 I CA -0.640 60.687 61.300 0.044 0.000 1.267 37 I CB 0.672 38.685 38.000 0.023 0.000 1.386 37 I HN -0.066 nan 8.210 nan 0.000 0.476 38 A N 7.007 129.863 122.820 0.061 0.000 2.330 38 A HA 0.820 5.140 4.320 0.001 0.000 0.327 38 A C -0.646 176.996 177.584 0.097 0.000 1.155 38 A CA -0.465 51.612 52.037 0.066 0.000 0.803 38 A CB 1.523 20.562 19.000 0.065 0.000 1.208 38 A HN 0.447 nan 8.150 nan 0.000 0.477 39 V N 2.164 122.133 119.914 0.091 0.000 2.876 39 V HA 0.550 4.670 4.120 0.001 0.000 0.312 39 V C -0.571 175.609 176.094 0.145 0.000 1.085 39 V CA -0.482 61.893 62.300 0.124 0.000 0.945 39 V CB 1.969 33.846 31.823 0.091 0.000 1.017 39 V HN 1.029 nan 8.190 nan 0.000 0.428 40 H N 2.019 121.081 119.070 -0.013 0.000 3.017 40 H HA 0.705 5.261 4.556 0.001 0.000 0.340 40 H C -2.167 173.137 175.328 -0.041 0.000 1.014 40 H CA -0.459 55.575 56.048 -0.023 0.000 1.341 40 H CB 2.136 31.878 29.762 -0.033 0.000 1.739 40 H HN 0.479 nan 8.280 nan 0.000 0.506 41 V N 6.048 126.034 119.914 0.121 0.000 2.487 41 V HA 0.272 4.392 4.120 0.001 0.000 0.298 41 V C -0.401 175.693 176.094 -0.000 0.000 1.028 41 V CA -0.737 61.583 62.300 0.033 0.000 0.860 41 V CB 1.698 33.639 31.823 0.198 0.000 0.991 41 V HN 0.533 nan 8.190 nan 0.000 0.427 42 V N 7.192 127.046 119.914 -0.099 0.000 2.305 42 V HA 0.391 4.511 4.120 0.001 0.000 0.275 42 V C -2.166 173.910 176.094 -0.031 0.000 1.020 42 V CA -1.337 60.920 62.300 -0.072 0.000 0.811 42 V CB 1.360 33.088 31.823 -0.159 0.000 1.031 42 V HN 0.706 nan 8.190 nan 0.000 0.439 43 P HA 0.375 nan 4.420 nan 0.000 0.297 43 P C -0.216 177.083 177.300 -0.002 0.000 1.307 43 P CA -0.083 63.015 63.100 -0.002 0.000 0.773 43 P CB 0.793 32.495 31.700 0.004 0.000 1.265 44 D N -2.981 117.416 120.400 -0.005 0.000 2.945 44 D HA -0.114 4.526 4.640 0.001 0.000 0.225 44 D C -0.136 176.164 176.300 -0.000 0.000 1.158 44 D CA 0.994 54.992 54.000 -0.002 0.000 0.805 44 D CB -0.839 39.962 40.800 0.002 0.000 1.098 44 D HN 0.395 nan 8.370 nan 0.000 0.426 45 Q N 0.103 119.902 119.800 -0.002 0.000 2.299 45 Q HA 0.354 4.695 4.340 0.001 0.000 0.246 45 Q C 0.383 176.387 176.000 0.006 0.000 0.935 45 Q CA -0.598 55.205 55.803 0.001 0.000 0.887 45 Q CB 1.215 29.952 28.738 -0.002 0.000 1.223 45 Q HN 0.232 nan 8.270 nan 0.000 0.439 46 L N 4.887 126.115 121.223 0.008 0.000 2.385 46 L HA 0.268 4.608 4.340 0.001 0.000 0.285 46 L C -0.547 176.332 176.870 0.016 0.000 1.125 46 L CA 0.562 55.408 54.840 0.010 0.000 0.890 46 L CB -0.530 41.535 42.059 0.009 0.000 1.251 46 L HN 0.620 nan 8.230 nan 0.000 0.445 47 M N 3.576 123.189 119.600 0.021 0.000 2.622 47 M HA 0.969 5.449 4.480 0.001 0.000 0.276 47 M C -1.327 174.999 176.300 0.044 0.000 1.265 47 M CA -0.728 54.592 55.300 0.033 0.000 0.850 47 M CB 2.060 34.685 32.600 0.042 0.000 1.720 47 M HN 0.325 nan 8.290 nan 0.000 0.465 48 A N 1.180 124.033 122.820 0.055 0.000 2.539 48 A HA 0.911 5.231 4.320 0.001 0.000 0.296 48 A C -2.252 175.398 177.584 0.110 0.000 1.073 48 A CA -0.535 51.545 52.037 0.072 0.000 0.700 48 A CB 1.865 20.890 19.000 0.042 0.000 1.296 48 A HN 0.853 nan 8.150 nan 0.000 0.405 49 F N 1.228 121.157 119.950 -0.034 0.000 2.539 49 F HA 0.550 5.077 4.527 0.001 0.000 0.328 49 F C 0.974 176.744 175.800 -0.049 0.000 1.148 49 F CA 0.354 58.316 58.000 -0.062 0.000 0.940 49 F CB 1.876 40.804 39.000 -0.121 0.000 1.194 49 F HN 1.536 nan 8.300 nan 0.000 0.438 50 G N 3.248 112.047 108.800 -0.001 0.000 2.225 50 G HA2 0.031 3.991 3.960 0.001 0.000 0.267 50 G HA3 0.031 3.991 3.960 0.001 0.000 0.267 50 G C 1.139 176.070 174.900 0.052 0.000 1.024 50 G CA 0.770 45.904 45.100 0.058 0.000 0.784 50 G HN 2.232 nan 8.290 nan 0.000 0.507 51 G N -1.959 106.861 108.800 0.032 0.000 2.176 51 G HA2 0.031 3.991 3.960 0.001 0.000 0.253 51 G HA3 0.031 3.991 3.960 0.001 0.000 0.253 51 G C 0.580 175.503 174.900 0.039 0.000 0.979 51 G CA 1.439 46.556 45.100 0.028 0.000 0.641 51 G HN 2.274 nan 8.290 nan 0.000 0.530 52 S N -0.029 115.708 115.700 0.062 0.000 2.525 52 S HA 0.652 5.123 4.470 0.001 0.000 0.290 52 S C 1.196 175.827 174.600 0.053 0.000 1.152 52 S CA 0.742 58.973 58.200 0.052 0.000 1.072 52 S CB 1.565 64.797 63.200 0.053 0.000 1.027 52 S HN 1.321 nan 8.310 nan 0.000 0.500 53 S N 2.751 118.469 115.700 0.031 0.000 2.582 53 S HA 0.269 4.739 4.470 0.001 0.000 0.234 53 S C 0.203 174.809 174.600 0.009 0.000 0.961 53 S CA -0.585 57.630 58.200 0.024 0.000 0.953 53 S CB -0.207 63.004 63.200 0.017 0.000 0.800 53 S HN 0.729 nan 8.310 nan 0.000 0.471 54 E N 2.923 123.125 120.200 0.003 0.000 2.425 54 E HA 0.196 4.546 4.350 0.001 0.000 0.258 54 E C -2.523 174.059 176.600 -0.030 0.000 1.151 54 E CA -1.865 54.525 56.400 -0.017 0.000 0.958 54 E CB -0.293 29.391 29.700 -0.027 0.000 0.968 54 E HN 0.191 nan 8.360 nan 0.000 0.451 55 P HA -0.073 nan 4.420 nan 0.000 0.262 55 P C -0.523 176.726 177.300 -0.085 0.000 1.182 55 P CA 0.370 63.437 63.100 -0.054 0.000 0.761 55 P CB 0.280 31.945 31.700 -0.059 0.000 0.795 56 C N 1.289 120.549 119.300 -0.067 0.000 3.318 56 C HA 0.951 5.412 4.460 0.001 0.000 0.322 56 C C -1.113 173.856 174.990 -0.034 0.000 1.398 56 C CA -1.054 57.905 59.018 -0.099 0.000 1.339 56 C CB 1.238 28.952 27.740 -0.044 0.000 1.668 56 C HN 0.648 nan 8.230 nan 0.000 0.462 57 A N 0.894 123.703 122.820 -0.019 0.000 2.520 57 A HA 0.836 5.157 4.320 0.001 0.000 0.298 57 A C -1.499 176.143 177.584 0.096 0.000 1.051 57 A CA -0.493 51.564 52.037 0.033 0.000 0.690 57 A CB 1.022 20.041 19.000 0.033 0.000 1.281 57 A HN 1.094 nan 8.150 nan 0.000 0.402 58 L N 1.452 122.728 121.223 0.087 0.000 2.325 58 L HA 0.598 4.938 4.340 0.001 0.000 0.281 58 L C -0.784 176.102 176.870 0.027 0.000 1.004 58 L CA -0.502 54.409 54.840 0.119 0.000 0.823 58 L CB 1.467 43.599 42.059 0.120 0.000 1.236 58 L HN 0.762 nan 8.230 nan 0.000 0.415 59 C N 0.987 120.304 119.300 0.028 0.000 2.971 59 C HA 0.858 5.319 4.460 0.001 0.000 0.310 59 C C 0.055 175.008 174.990 -0.061 0.000 1.285 59 C CA -0.782 58.181 59.018 -0.092 0.000 1.593 59 C CB 2.125 29.840 27.740 -0.041 0.000 2.076 59 C HN 0.857 nan 8.230 nan 0.000 0.472 60 S N 0.626 116.265 115.700 -0.103 0.000 2.541 60 S HA 0.792 5.262 4.470 0.001 0.000 0.280 60 S C -1.440 173.222 174.600 0.103 0.000 1.112 60 S CA -0.573 57.633 58.200 0.009 0.000 0.925 60 S CB 1.523 64.830 63.200 0.177 0.000 1.067 60 S HN 0.737 nan 8.310 nan 0.000 0.479 61 L N 2.578 123.827 121.223 0.043 0.000 2.343 61 L HA 0.633 4.973 4.340 0.001 0.000 0.278 61 L C -1.587 175.365 176.870 0.137 0.000 0.996 61 L CA -0.179 54.777 54.840 0.192 0.000 0.831 61 L CB 0.966 43.120 42.059 0.158 0.000 1.232 61 L HN 0.928 nan 8.230 nan 0.000 0.413 62 H N 2.546 121.748 119.070 0.219 0.000 2.459 62 H HA 0.809 5.365 4.556 0.001 0.000 0.332 62 H C -0.647 174.750 175.328 0.114 0.000 1.094 62 H CA -0.317 55.855 56.048 0.207 0.000 1.224 62 H CB 1.850 31.688 29.762 0.126 0.000 1.449 62 H HN 0.577 nan 8.280 nan 0.000 0.484 63 S N 2.202 118.024 115.700 0.204 0.000 2.537 63 S HA 0.411 4.881 4.470 0.001 0.000 0.270 63 S C -0.992 173.642 174.600 0.056 0.000 1.142 63 S CA -0.800 57.449 58.200 0.082 0.000 0.870 63 S CB 0.737 63.961 63.200 0.039 0.000 1.112 63 S HN 0.557 nan 8.310 nan 0.000 0.466 64 I N 4.457 125.007 120.570 -0.033 0.000 2.329 64 I HA 0.462 4.632 4.170 0.001 0.000 0.295 64 I C 1.172 177.259 176.117 -0.049 0.000 1.109 64 I CA 0.728 62.000 61.300 -0.047 0.000 1.297 64 I CB -0.322 37.597 38.000 -0.134 0.000 1.433 64 I HN 1.020 nan 8.210 nan 0.000 0.509 65 G N 5.768 114.567 108.800 -0.002 0.000 2.750 65 G HA2 -0.256 3.704 3.960 0.001 0.000 0.228 65 G HA3 -0.256 3.704 3.960 0.001 0.000 0.228 65 G C 0.300 175.212 174.900 0.020 0.000 1.367 65 G CA -0.496 44.603 45.100 -0.001 0.000 0.871 65 G HN 0.632 nan 8.290 nan 0.000 0.560 66 K N -2.211 118.203 120.400 0.023 0.000 3.160 66 K HA -0.172 4.148 4.320 0.001 0.000 0.280 66 K C 0.370 177.060 176.600 0.150 0.000 1.154 66 K CA 1.741 58.072 56.287 0.073 0.000 0.822 66 K CB -1.751 30.805 32.500 0.093 0.000 1.239 66 K HN 0.951 nan 8.250 nan 0.000 0.489 67 I N 0.046 120.664 120.570 0.081 0.000 2.498 67 I HA 0.696 4.866 4.170 0.001 0.000 0.290 67 I C 0.908 177.011 176.117 -0.023 0.000 1.032 67 I CA -0.160 61.182 61.300 0.070 0.000 1.073 67 I CB 1.864 39.921 38.000 0.094 0.000 1.251 67 I HN 0.263 nan 8.210 nan 0.000 0.426 68 G N 2.939 111.679 108.800 -0.100 0.000 2.349 68 G HA2 0.410 4.370 3.960 0.001 0.000 0.294 68 G HA3 0.410 4.370 3.960 0.001 0.000 0.294 68 G C 0.401 175.202 174.900 -0.166 0.000 1.380 68 G CA -0.070 44.963 45.100 -0.111 0.000 0.811 68 G HN 0.696 nan 8.290 nan 0.000 0.519 69 G N 0.109 108.833 108.800 -0.128 0.000 2.545 69 G HA2 0.119 4.079 3.960 0.001 0.000 0.217 69 G HA3 0.119 4.079 3.960 0.001 0.000 0.217 69 G C 2.032 176.831 174.900 -0.168 0.000 1.218 69 G CA 2.757 47.779 45.100 -0.129 0.000 0.787 69 G HN 1.638 nan 8.290 nan 0.000 0.571 70 A N -0.080 122.642 122.820 -0.164 0.000 1.897 70 A HA 0.003 4.323 4.320 0.001 0.000 0.215 70 A C 2.363 179.776 177.584 -0.284 0.000 1.181 70 A CA 1.877 53.805 52.037 -0.182 0.000 0.620 70 A CB -0.406 18.508 19.000 -0.143 0.000 0.821 70 A HN 0.475 nan 8.150 nan 0.000 0.443 71 Q N -0.203 119.384 119.800 -0.356 0.000 2.084 71 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 71 Q C 1.747 177.199 176.000 -0.913 0.000 0.978 71 Q CA 1.558 56.978 55.803 -0.639 0.000 0.844 71 Q CB -0.219 28.192 28.738 -0.545 0.000 0.898 71 Q HN 0.624 nan 8.270 nan 0.000 0.426 72 N N 0.412 118.737 118.700 -0.626 0.000 2.244 72 N HA -0.093 4.647 4.740 0.001 0.000 0.183 72 N C 1.497 176.756 175.510 -0.418 0.000 1.016 72 N CA 0.940 53.560 53.050 -0.716 0.000 0.866 72 N CB -0.140 37.870 38.487 -0.796 0.000 0.980 72 N HN 0.184 nan 8.380 nan 0.000 0.430 73 R N 0.128 120.460 120.500 -0.281 0.000 2.081 73 R HA -0.028 4.313 4.340 0.001 0.000 0.235 73 R C 2.261 178.485 176.300 -0.127 0.000 1.131 73 R CA 1.267 57.281 56.100 -0.143 0.000 0.960 73 R CB -0.405 29.826 30.300 -0.116 0.000 0.856 73 R HN 0.153 nan 8.270 nan 0.000 0.436 74 S N -0.175 115.389 115.700 -0.227 0.000 2.368 74 S HA -0.145 4.326 4.470 0.001 0.000 0.224 74 S C 1.764 176.321 174.600 -0.071 0.000 1.029 74 S CA 1.058 59.149 58.200 -0.182 0.000 0.988 74 S CB -0.192 62.846 63.200 -0.269 0.000 0.838 74 S HN 0.286 nan 8.310 nan 0.000 0.462 75 Y N 2.092 122.347 120.300 -0.075 0.000 2.224 75 Y HA -0.013 4.537 4.550 0.000 0.000 0.289 75 Y C 3.027 178.967 175.900 0.066 0.000 1.146 75 Y CA 0.860 58.950 58.100 -0.015 0.000 1.182 75 Y CB -1.208 37.264 38.460 0.021 0.000 0.983 75 Y HN 0.243 nan 8.280 nan 0.000 0.524 76 S N -0.288 115.560 115.700 0.247 0.000 2.368 76 S HA -0.187 4.284 4.470 0.001 0.000 0.224 76 S C 2.062 176.740 174.600 0.130 0.000 1.029 76 S CA 1.351 59.692 58.200 0.234 0.000 0.988 76 S CB -0.208 63.123 63.200 0.219 0.000 0.838 76 S HN 0.420 nan 8.310 nan 0.000 0.462 77 K N 0.867 121.313 120.400 0.077 0.000 2.026 77 K HA -0.104 4.216 4.320 0.001 0.000 0.208 77 K C 2.178 178.809 176.600 0.050 0.000 1.048 77 K CA 1.186 57.502 56.287 0.048 0.000 0.929 77 K CB -0.298 32.212 32.500 0.018 0.000 0.713 77 K HN 0.231 nan 8.250 nan 0.000 0.439 78 L N 1.314 122.571 121.223 0.056 0.000 1.994 78 L HA -0.151 4.190 4.340 0.001 0.000 0.208 78 L C 1.967 178.856 176.870 0.031 0.000 1.071 78 L CA 1.628 56.493 54.840 0.041 0.000 0.745 78 L CB -0.313 41.775 42.059 0.049 0.000 0.892 78 L HN 0.222 nan 8.230 nan 0.000 0.431 79 L N -1.734 119.510 121.223 0.034 0.000 2.095 79 L HA -0.189 4.152 4.340 0.001 0.000 0.204 79 L C 2.591 179.518 176.870 0.095 0.000 1.080 79 L CA 0.980 55.827 54.840 0.012 0.000 0.759 79 L CB -0.716 41.306 42.059 -0.062 0.000 0.914 79 L HN 0.363 nan 8.230 nan 0.000 0.439 80 C N 0.236 119.595 119.300 0.098 0.000 2.413 80 C HA -0.120 4.341 4.460 0.001 0.000 0.276 80 C C 2.928 177.956 174.990 0.064 0.000 1.248 80 C CA 0.916 59.983 59.018 0.082 0.000 1.742 80 C CB -1.561 26.218 27.740 0.066 0.000 2.017 80 C HN 0.712 nan 8.230 nan 0.000 0.481 81 G N 0.381 109.215 108.800 0.056 0.000 2.446 81 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 81 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 81 G C 1.553 176.493 174.900 0.066 0.000 1.168 81 G CA 0.783 45.911 45.100 0.047 0.000 0.771 81 G HN 0.528 nan 8.290 nan 0.000 0.551 82 L N -0.165 121.114 121.223 0.092 0.000 2.056 82 L HA 0.020 4.360 4.340 0.001 0.000 0.207 82 L C 2.911 179.898 176.870 0.195 0.000 1.078 82 L CA 0.531 55.465 54.840 0.156 0.000 0.749 82 L CB -0.323 41.839 42.059 0.171 0.000 0.901 82 L HN 0.186 nan 8.230 nan 0.000 0.433 83 L N -0.747 120.583 121.223 0.179 0.000 2.093 83 L HA -0.167 4.173 4.340 0.001 0.000 0.208 83 L C 2.834 179.726 176.870 0.038 0.000 1.085 83 L CA 1.009 55.931 54.840 0.137 0.000 0.755 83 L CB -0.719 41.425 42.059 0.142 0.000 0.904 83 L HN 0.230 nan 8.230 nan 0.000 0.435 84 A N -0.142 122.697 122.820 0.032 0.000 1.873 84 A HA -0.227 4.093 4.320 0.001 0.000 0.215 84 A C 2.303 179.885 177.584 -0.004 0.000 1.186 84 A CA 1.959 53.997 52.037 0.001 0.000 0.616 84 A CB -0.656 18.345 19.000 0.002 0.000 0.823 84 A HN 0.305 nan 8.150 nan 0.000 0.442 85 E N -0.473 119.737 120.200 0.017 0.000 2.072 85 E HA -0.127 4.224 4.350 0.001 0.000 0.191 85 E C 2.308 178.902 176.600 -0.010 0.000 0.985 85 E CA 1.402 57.809 56.400 0.012 0.000 0.801 85 E CB -0.323 29.398 29.700 0.035 0.000 0.750 85 E HN 0.594 nan 8.360 nan 0.000 0.452 86 R N -0.598 119.891 120.500 -0.019 0.000 2.128 86 R HA 0.297 4.637 4.340 0.001 0.000 0.211 86 R C 2.362 178.530 176.300 -0.220 0.000 1.067 86 R CA 0.737 56.769 56.100 -0.114 0.000 1.010 86 R CB -0.284 29.934 30.300 -0.137 0.000 0.922 86 R HN 0.372 nan 8.270 nan 0.000 0.457 87 L N 0.693 121.798 121.223 -0.197 0.000 2.693 87 L HA 0.255 4.595 4.340 0.001 0.000 0.235 87 L C -0.144 176.663 176.870 -0.106 0.000 1.127 87 L CA -0.259 54.467 54.840 -0.191 0.000 0.914 87 L CB 0.286 42.224 42.059 -0.202 0.000 1.193 87 L HN -0.044 nan 8.230 nan 0.000 0.502 88 R N 0.494 120.948 120.500 -0.077 0.000 3.531 88 R HA -0.129 4.211 4.340 0.001 0.000 0.280 88 R C -0.522 175.743 176.300 -0.058 0.000 1.130 88 R CA 0.659 56.724 56.100 -0.057 0.000 0.757 88 R CB -3.019 27.248 30.300 -0.054 0.000 1.218 88 R HN 0.337 nan 8.270 nan 0.000 0.454 89 I N 0.382 120.917 120.570 -0.057 0.000 2.336 89 I HA 0.144 4.315 4.170 0.001 0.000 0.292 89 I C 1.125 177.197 176.117 -0.076 0.000 0.991 89 I CA -0.491 60.767 61.300 -0.071 0.000 1.227 89 I CB 1.762 39.724 38.000 -0.064 0.000 1.366 89 I HN 0.044 nan 8.210 nan 0.000 0.466 90 S N 7.117 122.755 115.700 -0.103 0.000 2.537 90 S HA 0.134 4.605 4.470 0.001 0.000 0.286 90 S C -1.441 173.080 174.600 -0.131 0.000 1.299 90 S CA -0.964 57.172 58.200 -0.107 0.000 1.067 90 S CB 0.795 63.922 63.200 -0.123 0.000 0.864 90 S HN 0.376 nan 8.310 nan 0.000 0.494 91 P HA -0.113 nan 4.420 nan 0.000 0.219 91 P C 0.633 177.858 177.300 -0.124 0.000 1.146 91 P CA 1.039 64.096 63.100 -0.071 0.000 0.808 91 P CB -0.041 31.644 31.700 -0.025 0.000 0.779 92 D N -1.504 118.801 120.400 -0.159 0.000 2.336 92 D HA -0.084 4.556 4.640 0.001 0.000 0.229 92 D C 0.974 176.960 176.300 -0.522 0.000 1.061 92 D CA 0.423 54.301 54.000 -0.202 0.000 0.875 92 D CB -0.551 40.185 40.800 -0.106 0.000 0.904 92 D HN 0.174 nan 8.370 nan 0.000 0.525 93 R N -0.019 120.077 120.500 -0.674 0.000 2.662 93 R HA 0.321 4.661 4.340 0.001 0.000 0.396 93 R C -0.818 174.890 176.300 -0.987 0.000 1.096 93 R CA -0.250 55.069 56.100 -1.302 0.000 1.081 93 R CB 1.499 31.354 30.300 -0.743 0.000 1.382 93 R HN -0.002 nan 8.270 nan 0.000 0.580 94 V N 1.360 120.933 119.914 -0.568 0.000 2.487 94 V HA 0.369 4.489 4.120 0.001 0.000 0.298 94 V C -1.023 175.107 176.094 0.060 0.000 1.028 94 V CA -0.881 61.326 62.300 -0.154 0.000 0.860 94 V CB 1.752 33.559 31.823 -0.026 0.000 0.991 94 V HN 0.074 nan 8.190 nan 0.000 0.427 95 Y N 4.467 124.909 120.300 0.237 0.000 2.377 95 Y HA 0.684 5.235 4.550 0.001 0.000 0.339 95 Y C 0.063 176.007 175.900 0.073 0.000 1.011 95 Y CA -1.627 56.583 58.100 0.183 0.000 1.093 95 Y CB 1.845 40.415 38.460 0.184 0.000 1.201 95 Y HN 0.444 nan 8.280 nan 0.000 0.455 96 I N 4.097 124.775 120.570 0.180 0.000 2.439 96 I HA 0.293 4.464 4.170 0.001 0.000 0.285 96 I C -0.710 175.219 176.117 -0.314 0.000 1.021 96 I CA -0.776 60.475 61.300 -0.081 0.000 1.091 96 I CB 1.145 39.052 38.000 -0.155 0.000 1.242 96 I HN 0.472 nan 8.210 nan 0.000 0.439 97 N N 5.810 124.327 118.700 -0.305 0.000 2.444 97 N HA 0.301 5.041 4.740 0.001 0.000 0.271 97 N C -1.141 173.947 175.510 -0.704 0.000 1.069 97 N CA -0.140 52.651 53.050 -0.432 0.000 0.965 97 N CB 0.903 39.229 38.487 -0.267 0.000 1.092 97 N HN 0.355 nan 8.380 nan 0.000 0.476 98 Y N 1.671 121.705 120.300 -0.444 0.000 2.342 98 Y HA 0.335 4.885 4.550 0.001 0.000 0.334 98 Y C -0.429 175.081 175.900 -0.649 0.000 1.067 98 Y CA -0.572 57.315 58.100 -0.356 0.000 1.128 98 Y CB 0.953 39.341 38.460 -0.120 0.000 1.200 98 Y HN 0.382 nan 8.280 nan 0.000 0.464 99 Y N 1.329 121.624 120.300 -0.008 0.000 2.329 99 Y HA 0.201 4.752 4.550 0.000 0.000 0.328 99 Y C -0.590 175.345 175.900 0.058 0.000 0.992 99 Y CA -1.414 56.668 58.100 -0.029 0.000 1.151 99 Y CB 1.366 39.720 38.460 -0.177 0.000 1.150 99 Y HN 0.510 nan 8.280 nan 0.000 0.450 100 D N 4.488 124.997 120.400 0.183 0.000 2.422 100 D HA 0.175 4.816 4.640 0.001 0.000 0.227 100 D C -0.486 175.902 176.300 0.148 0.000 1.190 100 D CA -0.154 53.928 54.000 0.137 0.000 0.905 100 D CB 0.513 41.364 40.800 0.085 0.000 1.034 100 D HN 0.310 nan 8.370 nan 0.000 0.507 101 M N 2.586 122.279 119.600 0.155 0.000 2.211 101 M HA 0.189 4.669 4.480 0.001 0.000 0.356 101 M C 0.270 176.628 176.300 0.096 0.000 1.216 101 M CA -0.559 54.826 55.300 0.142 0.000 1.134 101 M CB 0.366 33.058 32.600 0.154 0.000 1.564 101 M HN 0.159 nan 8.290 nan 0.000 0.463 102 N N 1.708 120.463 118.700 0.092 0.000 2.492 102 N HA 0.156 4.897 4.740 0.001 0.000 0.262 102 N C 0.969 176.536 175.510 0.094 0.000 1.202 102 N CA 0.070 53.166 53.050 0.077 0.000 0.926 102 N CB 0.766 39.296 38.487 0.071 0.000 1.078 102 N HN 0.745 nan 8.380 nan 0.000 0.454 103 A N 2.353 125.228 122.820 0.091 0.000 1.940 103 A HA -0.167 4.153 4.320 0.001 0.000 0.219 103 A C 1.947 179.636 177.584 0.176 0.000 1.176 103 A CA 2.012 54.136 52.037 0.145 0.000 0.631 103 A CB -0.696 18.382 19.000 0.130 0.000 0.814 103 A HN 0.726 nan 8.150 nan 0.000 0.446 104 A N -0.532 122.361 122.820 0.120 0.000 2.121 104 A HA -0.065 4.256 4.320 0.001 0.000 0.218 104 A C 1.422 179.064 177.584 0.096 0.000 1.154 104 A CA 1.280 53.377 52.037 0.101 0.000 0.679 104 A CB -0.333 18.710 19.000 0.072 0.000 0.795 104 A HN 0.493 nan 8.150 nan 0.000 0.458 105 N N -0.327 118.436 118.700 0.105 0.000 2.251 105 N HA 0.187 4.927 4.740 0.001 0.000 0.217 105 N C -0.831 174.748 175.510 0.114 0.000 1.124 105 N CA 0.300 53.406 53.050 0.092 0.000 0.843 105 N CB 1.007 39.541 38.487 0.080 0.000 1.024 105 N HN 0.149 nan 8.380 nan 0.000 0.501 106 V N 0.253 120.271 119.914 0.172 0.000 2.376 106 V HA 0.565 4.685 4.120 0.001 0.000 0.287 106 V C 0.637 176.867 176.094 0.227 0.000 1.015 106 V CA -1.172 61.268 62.300 0.233 0.000 0.834 106 V CB 1.399 33.437 31.823 0.358 0.000 1.001 106 V HN 0.099 nan 8.190 nan 0.000 0.428 107 G N 3.154 112.040 108.800 0.143 0.000 2.444 107 G HA2 0.519 4.480 3.960 0.001 0.000 0.268 107 G HA3 0.519 4.480 3.960 0.001 0.000 0.268 107 G C -1.429 173.557 174.900 0.143 0.000 1.203 107 G CA -0.290 44.860 45.100 0.082 0.000 0.835 107 G HN 0.870 nan 8.290 nan 0.000 0.543 108 W N 2.332 123.502 121.300 -0.216 0.000 3.818 108 W HA 0.386 5.047 4.660 0.000 0.000 0.283 108 W C -0.321 176.050 176.519 -0.247 0.000 1.265 108 W CA -0.910 56.285 57.345 -0.249 0.000 1.226 108 W CB 0.679 29.855 29.460 -0.473 0.000 1.281 108 W HN 0.783 nan 8.180 nan 0.000 0.539 109 N N 4.865 122.980 118.700 -0.975 0.000 2.714 109 N HA -0.292 4.449 4.740 0.001 0.000 0.253 109 N C 0.319 175.505 175.510 -0.539 0.000 1.024 109 N CA 1.980 54.415 53.050 -1.024 0.000 0.726 109 N CB -0.989 36.361 38.487 -1.896 0.000 0.908 109 N HN 0.683 nan 8.380 nan 0.000 0.542 110 N N -2.911 115.590 118.700 -0.331 0.000 2.936 110 N HA -0.198 4.542 4.740 0.001 0.000 0.236 110 N C -0.193 175.227 175.510 -0.151 0.000 0.930 110 N CA 1.432 54.360 53.050 -0.203 0.000 0.966 110 N CB -1.447 36.928 38.487 -0.186 0.000 1.090 110 N HN 0.616 nan 8.380 nan 0.000 0.592 111 S N -1.655 113.948 115.700 -0.161 0.000 3.121 111 S HA 0.739 5.209 4.470 0.001 0.000 0.324 111 S C -0.496 174.061 174.600 -0.072 0.000 1.192 111 S CA 0.362 58.506 58.200 -0.094 0.000 0.937 111 S CB 1.347 64.500 63.200 -0.079 0.000 1.336 111 S HN 0.366 nan 8.310 nan 0.000 0.664 112 T N -0.994 113.539 114.554 -0.036 0.000 2.883 112 T HA 0.634 4.985 4.350 0.001 0.000 0.284 112 T C -0.023 174.664 174.700 -0.021 0.000 1.041 112 T CA -0.393 61.702 62.100 -0.008 0.000 1.007 112 T CB 0.436 69.343 68.868 0.064 0.000 1.220 112 T HN 0.319 nan 8.240 nan 0.000 0.552 113 F N 1.053 121.095 119.950 0.154 0.000 2.811 113 F HA 0.482 5.010 4.527 0.000 0.000 0.301 113 F C 1.969 177.818 175.800 0.082 0.000 1.151 113 F CA -0.123 57.953 58.000 0.127 0.000 1.412 113 F CB -0.836 38.208 39.000 0.073 0.000 1.113 113 F HN 0.821 nan 8.300 nan 0.000 0.579 114 A N 0.000 122.946 122.820 0.209 0.000 2.254 114 A HA 0.000 4.320 4.320 0.001 0.000 0.244 114 A CA 0.000 52.120 52.037 0.138 0.000 0.836 114 A CB 0.000 19.058 19.000 0.097 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486