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 1u1s_1_E DATA FIRST_RESID 4 DATA SEQUENCE GHSLQDPYLN TLRKERVPVS IYLVNGIKLQ GQIESFDQFV ILLKNTVSQM DATA SEQUENCE VYKHAISTVV PSRPVR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 174.826 174.900 -0.124 0.000 0.946 4 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 5 H N 1.756 120.827 119.070 0.002 0.000 2.487 5 H HA 0.231 4.788 4.556 0.001 0.000 0.290 5 H C 2.268 177.606 175.328 0.015 0.000 1.081 5 H CA 0.702 56.753 56.048 0.006 0.000 1.116 5 H CB 0.764 30.536 29.762 0.017 0.000 1.560 5 H HN 0.405 nan 8.280 nan 0.000 0.548 6 S N 0.260 116.011 115.700 0.085 0.000 2.440 6 S HA -0.132 4.339 4.470 0.001 0.000 0.238 6 S C 1.833 176.464 174.600 0.052 0.000 1.010 6 S CA 0.907 59.145 58.200 0.063 0.000 0.972 6 S CB -0.030 63.191 63.200 0.035 0.000 0.774 6 S HN 0.286 nan 8.310 nan 0.000 0.501 7 L N 0.527 121.768 121.223 0.031 0.000 2.435 7 L HA 0.357 4.697 4.340 0.001 0.000 0.195 7 L C 2.556 179.451 176.870 0.041 0.000 1.072 7 L CA 1.176 56.028 54.840 0.019 0.000 0.833 7 L CB -1.050 40.985 42.059 -0.040 0.000 1.081 7 L HN 0.315 nan 8.230 nan 0.000 0.485 8 Q N -0.212 119.597 119.800 0.014 0.000 2.045 8 Q HA -0.263 4.078 4.340 0.001 0.000 0.206 8 Q C 1.552 177.584 176.000 0.054 0.000 0.991 8 Q CA 2.516 58.332 55.803 0.022 0.000 0.851 8 Q CB -0.075 28.674 28.738 0.020 0.000 0.911 8 Q HN 0.544 nan 8.270 nan 0.000 0.418 9 D N -0.110 120.366 120.400 0.126 0.000 2.084 9 D HA -0.106 4.535 4.640 0.001 0.000 0.194 9 D C -0.768 175.617 176.300 0.141 0.000 0.990 9 D CA 1.401 55.498 54.000 0.162 0.000 0.826 9 D CB -1.454 39.477 40.800 0.218 0.000 0.971 9 D HN 0.355 nan 8.370 nan 0.000 0.453 10 P HA -0.137 nan 4.420 nan 0.000 0.216 10 P C 1.291 178.647 177.300 0.094 0.000 1.150 10 P CA 0.927 64.091 63.100 0.107 0.000 0.837 10 P CB -0.064 31.693 31.700 0.095 0.000 0.786 11 Y N 0.234 120.515 120.300 -0.033 0.000 2.114 11 Y HA -0.167 4.383 4.550 0.001 0.000 0.284 11 Y C 2.123 177.960 175.900 -0.106 0.000 1.143 11 Y CA 1.567 59.632 58.100 -0.059 0.000 1.135 11 Y CB -1.010 37.409 38.460 -0.069 0.000 0.980 11 Y HN -0.234 nan 8.280 nan 0.000 0.499 12 L N -0.086 121.077 121.223 -0.100 0.000 2.083 12 L HA -0.245 4.095 4.340 0.001 0.000 0.209 12 L C 2.207 178.971 176.870 -0.176 0.000 1.083 12 L CA 1.669 56.292 54.840 -0.362 0.000 0.752 12 L CB -0.669 40.765 42.059 -1.042 0.000 0.899 12 L HN 0.255 nan 8.230 nan 0.000 0.433 13 N N -0.551 118.171 118.700 0.037 0.000 2.188 13 N HA -0.150 4.591 4.740 0.001 0.000 0.184 13 N C 1.722 177.269 175.510 0.062 0.000 1.018 13 N CA 1.649 54.834 53.050 0.224 0.000 0.858 13 N CB -0.020 38.618 38.487 0.251 0.000 0.989 13 N HN 0.135 nan 8.380 nan 0.000 0.426 14 T N 0.654 115.194 114.554 -0.024 0.000 2.777 14 T HA -0.031 4.320 4.350 0.001 0.000 0.266 14 T C 1.889 176.527 174.700 -0.103 0.000 1.040 14 T CA 0.795 62.854 62.100 -0.067 0.000 1.141 14 T CB -0.243 68.558 68.868 -0.112 0.000 0.868 14 T HN 0.167 nan 8.240 nan 0.000 0.444 15 L N 0.492 121.609 121.223 -0.177 0.000 2.083 15 L HA -0.092 4.249 4.340 0.001 0.000 0.209 15 L C 2.866 179.697 176.870 -0.065 0.000 1.083 15 L CA 1.343 56.084 54.840 -0.164 0.000 0.752 15 L CB -0.476 41.446 42.059 -0.229 0.000 0.899 15 L HN 0.179 nan 8.230 nan 0.000 0.433 16 R N 0.685 121.181 120.500 -0.008 0.000 2.062 16 R HA -0.153 4.187 4.340 0.001 0.000 0.231 16 R C 2.330 178.643 176.300 0.022 0.000 1.136 16 R CA 1.408 57.535 56.100 0.045 0.000 0.948 16 R CB -0.028 30.361 30.300 0.148 0.000 0.845 16 R HN 0.234 nan 8.270 nan 0.000 0.430 17 K N 0.254 120.666 120.400 0.020 0.000 2.097 17 K HA -0.152 4.169 4.320 0.001 0.000 0.206 17 K C 1.696 178.291 176.600 -0.008 0.000 1.049 17 K CA 1.682 57.973 56.287 0.007 0.000 0.933 17 K CB 0.004 32.509 32.500 0.008 0.000 0.717 17 K HN 0.371 nan 8.250 nan 0.000 0.442 18 E N 0.330 120.517 120.200 -0.021 0.000 2.489 18 E HA 0.048 4.399 4.350 0.001 0.000 0.193 18 E C -0.495 176.090 176.600 -0.025 0.000 1.057 18 E CA -0.165 56.219 56.400 -0.026 0.000 0.866 18 E CB 0.218 29.895 29.700 -0.038 0.000 0.916 18 E HN 0.143 nan 8.360 nan 0.000 0.500 19 R N -0.082 120.405 120.500 -0.022 0.000 3.416 19 R HA -0.159 4.182 4.340 0.001 0.000 0.263 19 R C -0.583 175.702 176.300 -0.026 0.000 1.053 19 R CA 0.097 56.186 56.100 -0.019 0.000 0.705 19 R CB -2.427 27.865 30.300 -0.013 0.000 1.124 19 R HN -0.024 nan 8.270 nan 0.000 0.444 20 V N 1.434 121.324 119.914 -0.040 0.000 2.572 20 V HA 0.102 4.222 4.120 0.001 0.000 0.291 20 V C -1.449 174.624 176.094 -0.035 0.000 1.039 20 V CA -1.077 61.198 62.300 -0.043 0.000 1.055 20 V CB 0.846 32.627 31.823 -0.069 0.000 0.969 20 V HN 0.035 nan 8.190 nan 0.000 0.482 21 P HA 0.240 nan 4.420 nan 0.000 0.268 21 P C -0.653 176.637 177.300 -0.016 0.000 1.204 21 P CA 0.251 63.340 63.100 -0.018 0.000 0.768 21 P CB 0.728 32.420 31.700 -0.012 0.000 0.842 22 V N 0.082 119.986 119.914 -0.017 0.000 3.130 22 V HA 0.767 4.888 4.120 0.001 0.000 0.310 22 V C -0.690 175.392 176.094 -0.021 0.000 1.158 22 V CA -0.780 61.516 62.300 -0.007 0.000 1.029 22 V CB 2.389 34.207 31.823 -0.008 0.000 1.057 22 V HN 0.294 nan 8.190 nan 0.000 0.436 23 S N 2.105 117.798 115.700 -0.011 0.000 2.502 23 S HA 0.760 5.231 4.470 0.001 0.000 0.304 23 S C -0.610 173.937 174.600 -0.089 0.000 1.097 23 S CA -0.428 57.712 58.200 -0.101 0.000 1.045 23 S CB 1.131 64.268 63.200 -0.106 0.000 1.019 23 S HN 0.685 nan 8.310 nan 0.000 0.481 24 I N 3.534 124.001 120.570 -0.171 0.000 2.382 24 I HA 0.324 4.495 4.170 0.001 0.000 0.286 24 I C -1.307 174.708 176.117 -0.171 0.000 1.002 24 I CA -0.619 60.637 61.300 -0.073 0.000 1.135 24 I CB 0.997 38.976 38.000 -0.036 0.000 1.288 24 I HN 0.579 nan 8.210 nan 0.000 0.448 25 Y N 6.321 126.632 120.300 0.019 0.000 2.327 25 Y HA 0.430 4.980 4.550 0.001 0.000 0.336 25 Y C 0.329 176.243 175.900 0.024 0.000 1.035 25 Y CA -0.376 57.736 58.100 0.019 0.000 1.165 25 Y CB 0.979 39.449 38.460 0.016 0.000 1.181 25 Y HN 0.332 nan 8.280 nan 0.000 0.494 26 L N 3.339 124.642 121.223 0.134 0.000 2.439 26 L HA 0.220 4.560 4.340 0.001 0.000 0.259 26 L C 1.463 178.401 176.870 0.114 0.000 1.129 26 L CA -0.730 54.173 54.840 0.105 0.000 0.803 26 L CB 0.932 43.034 42.059 0.073 0.000 1.161 26 L HN 0.612 nan 8.230 nan 0.000 0.462 27 V N -1.216 118.756 119.914 0.096 0.000 2.720 27 V HA -0.213 3.907 4.120 0.001 0.000 0.256 27 V C 1.592 177.727 176.094 0.069 0.000 1.082 27 V CA 1.820 64.167 62.300 0.080 0.000 1.101 27 V CB -1.177 30.692 31.823 0.076 0.000 0.693 27 V HN 1.033 nan 8.190 nan 0.000 0.479 28 N N 1.090 119.832 118.700 0.070 0.000 2.461 28 N HA 0.288 5.029 4.740 0.001 0.000 0.188 28 N C 1.437 176.984 175.510 0.062 0.000 1.134 28 N CA 1.069 54.153 53.050 0.057 0.000 0.878 28 N CB 0.412 38.929 38.487 0.051 0.000 0.972 28 N HN 0.818 nan 8.380 nan 0.000 0.456 29 G N -0.652 108.199 108.800 0.085 0.000 2.238 29 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 29 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 29 G C -0.168 174.803 174.900 0.119 0.000 0.996 29 G CA -0.064 45.099 45.100 0.106 0.000 0.632 29 G HN 0.226 nan 8.290 nan 0.000 0.503 30 I N 1.670 122.285 120.570 0.075 0.000 2.710 30 I HA 0.196 4.367 4.170 0.001 0.000 0.286 30 I C 0.764 176.870 176.117 -0.018 0.000 1.181 30 I CA 0.502 61.822 61.300 0.032 0.000 1.430 30 I CB 1.125 39.136 38.000 0.018 0.000 1.367 30 I HN 0.254 nan 8.210 nan 0.000 0.577 31 K N 7.571 127.909 120.400 -0.104 0.000 2.339 31 K HA 0.523 4.844 4.320 0.001 0.000 0.264 31 K C -1.258 175.196 176.600 -0.243 0.000 0.986 31 K CA -0.577 55.502 56.287 -0.346 0.000 0.866 31 K CB 0.862 33.115 32.500 -0.412 0.000 1.103 31 K HN 0.479 nan 8.250 nan 0.000 0.441 32 L N 3.684 124.764 121.223 -0.239 0.000 2.322 32 L HA 0.421 4.762 4.340 0.001 0.000 0.279 32 L C -0.064 176.716 176.870 -0.151 0.000 1.036 32 L CA -0.816 53.939 54.840 -0.141 0.000 0.807 32 L CB 1.695 43.701 42.059 -0.088 0.000 1.226 32 L HN 0.598 nan 8.230 nan 0.000 0.433 33 Q N 1.002 120.743 119.800 -0.099 0.000 2.394 33 Q HA 0.777 5.117 4.340 0.001 0.000 0.273 33 Q C -0.198 175.773 176.000 -0.049 0.000 1.089 33 Q CA -0.527 55.229 55.803 -0.079 0.000 0.812 33 Q CB 3.025 31.722 28.738 -0.068 0.000 1.353 33 Q HN 0.878 nan 8.270 nan 0.000 0.438 34 G N 0.953 109.730 108.800 -0.038 0.000 2.534 34 G HA2 0.068 4.029 3.960 0.001 0.000 0.142 34 G HA3 0.068 4.029 3.960 0.001 0.000 0.142 34 G C -1.929 172.958 174.900 -0.022 0.000 1.178 34 G CA -0.478 44.606 45.100 -0.026 0.000 1.037 34 G HN 0.603 nan 8.290 nan 0.000 0.474 35 Q N -0.548 119.242 119.800 -0.017 0.000 2.416 35 Q HA 0.679 5.020 4.340 0.001 0.000 0.281 35 Q C -1.265 174.732 176.000 -0.004 0.000 1.067 35 Q CA -1.084 54.711 55.803 -0.014 0.000 0.809 35 Q CB 2.321 31.052 28.738 -0.012 0.000 1.418 35 Q HN 0.451 nan 8.270 nan 0.000 0.411 36 I N 2.447 123.018 120.570 0.001 0.000 2.436 36 I HA 0.023 4.193 4.170 0.001 0.000 0.289 36 I C 1.102 177.250 176.117 0.050 0.000 1.083 36 I CA 0.518 61.836 61.300 0.029 0.000 1.372 36 I CB 0.576 38.592 38.000 0.026 0.000 1.408 36 I HN 0.983 nan 8.210 nan 0.000 0.516 37 E N 4.193 124.423 120.200 0.050 0.000 2.166 37 E HA 0.003 4.353 4.350 0.001 0.000 0.192 37 E C 0.092 176.725 176.600 0.054 0.000 0.967 37 E CA 0.460 56.883 56.400 0.037 0.000 0.840 37 E CB 0.616 30.324 29.700 0.014 0.000 0.795 37 E HN 0.799 nan 8.360 nan 0.000 0.470 38 S N -1.417 114.337 115.700 0.090 0.000 2.636 38 S HA 0.544 5.015 4.470 0.001 0.000 0.266 38 S C -1.026 173.687 174.600 0.188 0.000 1.147 38 S CA -0.927 57.311 58.200 0.064 0.000 0.815 38 S CB 1.341 64.514 63.200 -0.045 0.000 1.119 38 S HN 0.234 nan 8.310 nan 0.000 0.470 39 F N -1.077 118.851 119.950 -0.037 0.000 2.744 39 F HA 0.838 5.365 4.527 0.001 0.000 0.311 39 F C -1.589 174.181 175.800 -0.050 0.000 1.144 39 F CA -0.697 57.279 58.000 -0.041 0.000 0.938 39 F CB 0.382 39.366 39.000 -0.027 0.000 1.292 39 F HN 0.851 nan 8.300 nan 0.000 0.444 40 D N -0.355 120.088 120.400 0.072 0.000 2.904 40 D HA 0.217 4.858 4.640 0.001 0.000 0.290 40 D C 0.594 176.905 176.300 0.018 0.000 1.180 40 D CA -0.198 53.775 54.000 -0.045 0.000 1.065 40 D CB 0.450 41.212 40.800 -0.063 0.000 1.386 40 D HN 0.743 nan 8.370 nan 0.000 0.599 41 Q N -1.367 118.336 119.800 -0.162 0.000 2.135 41 Q HA -0.104 4.237 4.340 0.001 0.000 0.204 41 Q C 0.705 176.402 176.000 -0.506 0.000 0.981 41 Q CA 1.748 57.294 55.803 -0.429 0.000 0.856 41 Q CB -0.126 28.161 28.738 -0.750 0.000 0.902 41 Q HN 0.500 nan 8.270 nan 0.000 0.425 42 F N -1.235 118.780 119.950 0.108 0.000 2.727 42 F HA 0.201 4.728 4.527 0.001 0.000 0.302 42 F C 0.417 176.246 175.800 0.048 0.000 1.107 42 F CA -0.358 57.716 58.000 0.123 0.000 1.277 42 F CB 0.931 40.035 39.000 0.173 0.000 1.079 42 F HN -0.062 nan 8.300 nan 0.000 0.594 43 V N -1.593 118.395 119.914 0.123 0.000 3.141 43 V HA 0.682 4.802 4.120 0.001 0.000 0.312 43 V C -0.757 175.357 176.094 0.034 0.000 1.157 43 V CA -1.314 60.963 62.300 -0.038 0.000 1.041 43 V CB 2.897 34.577 31.823 -0.238 0.000 1.071 43 V HN -0.033 nan 8.190 nan 0.000 0.441 44 I N 2.083 122.649 120.570 -0.008 0.000 2.533 44 I HA 0.460 4.631 4.170 0.001 0.000 0.290 44 I C -1.333 174.787 176.117 0.004 0.000 1.056 44 I CA -0.716 60.617 61.300 0.055 0.000 1.057 44 I CB 2.073 40.093 38.000 0.034 0.000 1.240 44 I HN 0.591 nan 8.210 nan 0.000 0.423 45 L N 7.209 128.451 121.223 0.032 0.000 2.257 45 L HA 0.502 4.843 4.340 0.001 0.000 0.290 45 L C -1.103 175.773 176.870 0.011 0.000 1.044 45 L CA -0.237 54.604 54.840 0.001 0.000 0.810 45 L CB 1.127 43.186 42.059 -0.001 0.000 1.193 45 L HN 0.467 nan 8.230 nan 0.000 0.425 46 L N 5.504 126.724 121.223 -0.006 0.000 2.307 46 L HA 0.600 4.941 4.340 0.001 0.000 0.284 46 L C -0.675 176.189 176.870 -0.010 0.000 1.023 46 L CA -0.292 54.544 54.840 -0.007 0.000 0.810 46 L CB 1.208 43.258 42.059 -0.016 0.000 1.231 46 L HN 0.716 nan 8.230 nan 0.000 0.423 47 K N 3.782 124.177 120.400 -0.008 0.000 2.292 47 K HA 0.598 4.918 4.320 0.001 0.000 0.257 47 K C -0.724 175.869 176.600 -0.012 0.000 0.940 47 K CA -0.226 56.056 56.287 -0.009 0.000 0.811 47 K CB 1.563 34.059 32.500 -0.006 0.000 1.120 47 K HN 0.631 nan 8.250 nan 0.000 0.428 48 N N 0.677 119.370 118.700 -0.012 0.000 2.996 48 N HA 0.075 4.816 4.740 0.001 0.000 0.319 48 N C 0.321 175.825 175.510 -0.010 0.000 1.045 48 N CA 0.993 54.036 53.050 -0.012 0.000 1.512 48 N CB 0.421 38.899 38.487 -0.016 0.000 0.896 48 N HN 0.606 nan 8.380 nan 0.000 1.366 49 T N -0.055 114.493 114.554 -0.010 0.000 2.809 49 T HA 0.255 4.606 4.350 0.001 0.000 0.260 49 T C 0.722 175.418 174.700 -0.007 0.000 1.039 49 T CA 0.818 62.913 62.100 -0.008 0.000 1.141 49 T CB 0.159 69.023 68.868 -0.007 0.000 0.869 49 T HN 0.062 nan 8.240 nan 0.000 0.437 50 V N 0.193 120.102 119.914 -0.007 0.000 3.159 50 V HA 0.470 4.591 4.120 0.001 0.000 0.308 50 V C -0.767 175.322 176.094 -0.008 0.000 1.190 50 V CA -1.157 61.139 62.300 -0.007 0.000 1.037 50 V CB 2.342 34.162 31.823 -0.005 0.000 1.060 50 V HN 0.158 nan 8.190 nan 0.000 0.437 51 S N 2.488 118.183 115.700 -0.009 0.000 2.411 51 S HA 0.376 4.847 4.470 0.001 0.000 0.294 51 S C -0.285 174.307 174.600 -0.013 0.000 1.115 51 S CA -0.510 57.684 58.200 -0.011 0.000 1.071 51 S CB 0.348 63.541 63.200 -0.011 0.000 0.967 51 S HN 0.727 nan 8.310 nan 0.000 0.488 52 Q N 3.014 122.805 119.800 -0.015 0.000 2.235 52 Q HA 0.615 4.956 4.340 0.001 0.000 0.256 52 Q C -0.631 175.348 176.000 -0.034 0.000 0.951 52 Q CA -0.808 54.984 55.803 -0.018 0.000 0.890 52 Q CB 1.258 29.989 28.738 -0.012 0.000 1.279 52 Q HN 0.584 nan 8.270 nan 0.000 0.444 53 M N 3.090 122.660 119.600 -0.051 0.000 2.113 53 M HA 0.364 4.844 4.480 0.001 0.000 0.352 53 M C -1.671 174.551 176.300 -0.130 0.000 1.170 53 M CA -0.727 54.508 55.300 -0.108 0.000 1.053 53 M CB 1.194 33.703 32.600 -0.152 0.000 1.601 53 M HN 0.604 nan 8.290 nan 0.000 0.459 54 V N 5.987 125.819 119.914 -0.137 0.000 2.417 54 V HA 0.310 4.431 4.120 0.001 0.000 0.291 54 V C -0.996 174.989 176.094 -0.183 0.000 1.024 54 V CA -0.666 61.575 62.300 -0.099 0.000 0.861 54 V CB 1.232 33.032 31.823 -0.038 0.000 0.985 54 V HN 0.676 nan 8.190 nan 0.000 0.436 55 Y N 3.637 123.856 120.300 -0.136 0.000 2.402 55 Y HA 0.185 4.735 4.550 0.001 0.000 0.333 55 Y C 1.605 177.336 175.900 -0.281 0.000 1.076 55 Y CA -0.044 57.875 58.100 -0.301 0.000 1.299 55 Y CB 0.909 38.917 38.460 -0.754 0.000 1.197 55 Y HN 0.595 nan 8.280 nan 0.000 0.517 56 K N 1.622 122.024 120.400 0.003 0.000 2.113 56 K HA -0.251 4.070 4.320 0.001 0.000 0.208 56 K C 1.879 178.534 176.600 0.093 0.000 1.047 56 K CA 1.836 58.160 56.287 0.062 0.000 0.928 56 K CB -0.260 32.315 32.500 0.126 0.000 0.716 56 K HN 0.866 nan 8.250 nan 0.000 0.446 57 H N -0.924 118.277 119.070 0.218 0.000 2.489 57 H HA 0.002 4.559 4.556 0.001 0.000 0.295 57 H C 1.505 176.897 175.328 0.108 0.000 1.082 57 H CA 0.995 57.129 56.048 0.144 0.000 1.295 57 H CB -0.018 29.812 29.762 0.114 0.000 1.380 57 H HN 0.173 nan 8.280 nan 0.000 0.548 58 A N 1.620 124.555 122.820 0.192 0.000 2.275 58 A HA 0.231 4.551 4.320 0.001 0.000 0.212 58 A C 0.830 178.486 177.584 0.120 0.000 1.201 58 A CA -0.292 51.866 52.037 0.200 0.000 0.843 58 A CB 0.174 19.280 19.000 0.176 0.000 0.873 58 A HN 0.184 nan 8.150 nan 0.000 0.492 59 I N 1.071 121.699 120.570 0.097 0.000 2.396 59 I HA 0.168 4.339 4.170 0.001 0.000 0.292 59 I C 1.428 177.597 176.117 0.086 0.000 0.999 59 I CA 0.339 61.689 61.300 0.084 0.000 1.310 59 I CB 1.332 39.370 38.000 0.063 0.000 1.404 59 I HN 0.319 nan 8.210 nan 0.000 0.496 60 S N 3.572 119.329 115.700 0.095 0.000 2.444 60 S HA 0.126 4.597 4.470 0.001 0.000 0.223 60 S C 0.739 175.377 174.600 0.063 0.000 1.054 60 S CA 0.293 58.538 58.200 0.074 0.000 0.947 60 S CB 0.217 63.463 63.200 0.076 0.000 0.850 60 S HN 0.760 nan 8.310 nan 0.000 0.527 61 T N -0.755 113.864 114.554 0.108 0.000 2.883 61 T HA 0.728 5.079 4.350 0.001 0.000 0.301 61 T C -1.326 173.468 174.700 0.156 0.000 1.158 61 T CA -0.789 61.369 62.100 0.097 0.000 1.007 61 T CB 1.903 70.807 68.868 0.059 0.000 1.186 61 T HN 0.120 nan 8.240 nan 0.000 0.499 62 V N 2.020 122.008 119.914 0.123 0.000 2.407 62 V HA 0.570 4.691 4.120 0.001 0.000 0.291 62 V C -0.600 175.605 176.094 0.186 0.000 1.018 62 V CA -0.711 61.680 62.300 0.151 0.000 0.842 62 V CB 1.547 33.459 31.823 0.149 0.000 0.996 62 V HN 0.891 nan 8.190 nan 0.000 0.426 63 V N 7.477 127.509 119.914 0.196 0.000 2.326 63 V HA 0.389 4.510 4.120 0.001 0.000 0.281 63 V C -2.408 173.764 176.094 0.130 0.000 1.015 63 V CA -1.937 60.472 62.300 0.181 0.000 0.823 63 V CB 1.684 33.647 31.823 0.232 0.000 1.009 63 V HN 0.688 nan 8.190 nan 0.000 0.436 64 P HA 0.139 nan 4.420 nan 0.000 0.271 64 P C 0.975 178.300 177.300 0.042 0.000 1.218 64 P CA -0.112 63.015 63.100 0.044 0.000 0.780 64 P CB 0.794 32.498 31.700 0.007 0.000 0.901 65 S N 2.547 118.259 115.700 0.021 0.000 2.474 65 S HA -0.082 4.388 4.470 0.001 0.000 0.235 65 S C 0.642 175.252 174.600 0.017 0.000 0.997 65 S CA 0.359 58.571 58.200 0.021 0.000 0.949 65 S CB -0.520 62.685 63.200 0.008 0.000 0.766 65 S HN 0.603 nan 8.310 nan 0.000 0.517 66 R N -0.548 119.958 120.500 0.010 0.000 2.710 66 R HA 0.643 4.984 4.340 0.001 0.000 0.270 66 R C -3.671 172.633 176.300 0.007 0.000 1.021 66 R CA -2.125 53.980 56.100 0.008 0.000 0.889 66 R CB -0.284 30.016 30.300 -0.001 0.000 1.243 66 R HN -0.078 nan 8.270 nan 0.000 0.464 67 P HA 0.066 nan 4.420 nan 0.000 0.267 67 P C -0.771 176.527 177.300 -0.003 0.000 1.200 67 P CA -0.452 62.658 63.100 0.016 0.000 0.772 67 P CB 0.787 32.498 31.700 0.018 0.000 0.855 68 V N 0.136 120.048 119.914 -0.004 0.000 3.007 68 V HA 0.789 4.909 4.120 0.001 0.000 0.311 68 V C -0.328 175.761 176.094 -0.007 0.000 1.120 68 V CA -1.083 61.195 62.300 -0.036 0.000 0.980 68 V CB 2.268 34.020 31.823 -0.119 0.000 1.033 68 V HN 0.651 nan 8.190 nan 0.000 0.429 69 R N 0.000 120.493 120.500 -0.012 0.000 2.786 69 R HA 0.000 4.341 4.340 0.001 0.000 0.208 69 R CA 0.000 56.105 56.100 0.008 0.000 0.921 69 R CB 0.000 30.304 30.300 0.007 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535