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 1hk9_1_D DATA FIRST_RESID 4 DATA SEQUENCE GQSLQDPFLN ALRRERVPVS IYLVNGIKLQ GQIESFDQFV ILLKNTVSQM DATA SEQUENCE VYKHAISTVV PSRPVSH 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 3.995 3.960 0.059 0.000 0.244 4 G C 0.000 174.905 174.900 0.009 0.000 0.946 4 G CA 0.000 45.107 45.100 0.012 0.000 0.502 5 Q N 0.919 120.724 119.800 0.009 0.000 2.135 5 Q HA -0.024 4.352 4.340 0.059 0.000 0.204 5 Q C 1.297 177.300 176.000 0.004 0.000 0.981 5 Q CA 1.548 57.355 55.803 0.006 0.000 0.856 5 Q CB 0.106 28.848 28.738 0.007 0.000 0.902 5 Q HN 0.520 nan 8.270 nan 0.000 0.425 6 S N -1.111 114.594 115.700 0.009 0.000 2.501 6 S HA 0.331 4.836 4.470 0.059 0.000 0.301 6 S C 0.056 174.662 174.600 0.009 0.000 1.096 6 S CA -0.742 57.462 58.200 0.007 0.000 1.063 6 S CB 1.526 64.735 63.200 0.015 0.000 1.042 6 S HN 0.316 nan 8.310 nan 0.000 0.494 7 L N 4.266 125.486 121.223 -0.005 0.000 2.445 7 L HA 0.368 4.744 4.340 0.059 0.000 0.207 7 L C 2.440 179.311 176.870 0.002 0.000 1.053 7 L CA 1.171 56.009 54.840 -0.004 0.000 0.841 7 L CB -0.860 41.175 42.059 -0.039 0.000 1.074 7 L HN 0.914 nan 8.230 nan 0.000 0.479 8 Q N -0.367 119.411 119.800 -0.036 0.000 2.077 8 Q HA -0.286 4.089 4.340 0.059 0.000 0.206 8 Q C 1.795 177.767 176.000 -0.047 0.000 0.989 8 Q CA 2.396 58.165 55.803 -0.058 0.000 0.853 8 Q CB -0.194 28.499 28.738 -0.075 0.000 0.907 8 Q HN 0.542 nan 8.270 nan 0.000 0.418 9 D N -0.761 119.635 120.400 -0.006 0.000 2.092 9 D HA -0.127 4.548 4.640 0.059 0.000 0.193 9 D C -0.776 175.562 176.300 0.064 0.000 0.994 9 D CA 1.522 55.553 54.000 0.051 0.000 0.828 9 D CB -0.705 40.170 40.800 0.125 0.000 0.963 9 D HN 0.297 nan 8.370 nan 0.000 0.450 10 P HA -0.065 nan 4.420 nan 0.000 0.219 10 P C 1.353 178.692 177.300 0.065 0.000 1.150 10 P CA 0.647 63.791 63.100 0.073 0.000 0.814 10 P CB -0.219 31.521 31.700 0.067 0.000 0.787 11 F N 0.263 120.167 119.950 -0.077 0.000 2.075 11 F HA -0.161 4.403 4.527 0.062 0.000 0.297 11 F C 1.974 177.691 175.800 -0.138 0.000 1.113 11 F CA 1.526 59.471 58.000 -0.091 0.000 1.218 11 F CB -0.766 38.178 39.000 -0.093 0.000 0.984 11 F HN -0.277 nan 8.300 nan 0.000 0.472 12 L N 0.095 121.279 121.223 -0.066 0.000 2.046 12 L HA -0.258 4.118 4.340 0.059 0.000 0.208 12 L C 2.388 179.127 176.870 -0.218 0.000 1.077 12 L CA 1.375 56.010 54.840 -0.342 0.000 0.747 12 L CB -0.949 40.509 42.059 -1.002 0.000 0.896 12 L HN 0.271 nan 8.230 nan 0.000 0.432 13 N N 0.428 119.096 118.700 -0.053 0.000 2.120 13 N HA -0.171 4.605 4.740 0.059 0.000 0.188 13 N C 1.816 177.339 175.510 0.022 0.000 1.024 13 N CA 1.598 54.738 53.050 0.151 0.000 0.852 13 N CB 0.088 38.691 38.487 0.192 0.000 1.003 13 N HN 0.313 nan 8.380 nan 0.000 0.424 14 A N 1.361 124.141 122.820 -0.067 0.000 1.902 14 A HA -0.070 4.285 4.320 0.059 0.000 0.217 14 A C 2.479 179.983 177.584 -0.134 0.000 1.181 14 A CA 0.860 52.834 52.037 -0.105 0.000 0.623 14 A CB -0.690 18.215 19.000 -0.158 0.000 0.818 14 A HN 0.302 nan 8.150 nan 0.000 0.443 15 L N -1.107 119.990 121.223 -0.211 0.000 2.046 15 L HA -0.185 4.191 4.340 0.059 0.000 0.208 15 L C 2.825 179.649 176.870 -0.075 0.000 1.077 15 L CA 1.842 56.571 54.840 -0.186 0.000 0.747 15 L CB -0.522 41.388 42.059 -0.248 0.000 0.896 15 L HN 0.507 nan 8.230 nan 0.000 0.432 16 R N 0.620 121.110 120.500 -0.016 0.000 2.062 16 R HA -0.185 4.190 4.340 0.059 0.000 0.231 16 R C 2.520 178.830 176.300 0.016 0.000 1.136 16 R CA 1.464 57.588 56.100 0.039 0.000 0.948 16 R CB -0.208 30.176 30.300 0.139 0.000 0.845 16 R HN 0.187 nan 8.270 nan 0.000 0.430 17 R N 0.398 120.906 120.500 0.014 0.000 2.094 17 R HA -0.152 4.224 4.340 0.059 0.000 0.239 17 R C 1.399 177.690 176.300 -0.014 0.000 1.137 17 R CA 2.039 58.140 56.100 0.001 0.000 0.943 17 R CB -0.116 30.184 30.300 -0.001 0.000 0.850 17 R HN 0.257 nan 8.270 nan 0.000 0.433 18 E N 0.541 120.723 120.200 -0.030 0.000 2.481 18 E HA -0.041 4.344 4.350 0.059 0.000 0.195 18 E C 0.072 176.654 176.600 -0.031 0.000 1.047 18 E CA 0.217 56.596 56.400 -0.034 0.000 0.867 18 E CB 0.045 29.715 29.700 -0.051 0.000 0.858 18 E HN 0.313 nan 8.360 nan 0.000 0.513 19 R N 0.084 120.567 120.500 -0.028 0.000 3.416 19 R HA -0.140 4.235 4.340 0.059 0.000 0.263 19 R C 0.193 176.476 176.300 -0.029 0.000 1.053 19 R CA 0.590 56.676 56.100 -0.022 0.000 0.705 19 R CB -2.489 27.802 30.300 -0.015 0.000 1.124 19 R HN 0.098 nan 8.270 nan 0.000 0.444 20 V N -1.650 118.238 119.914 -0.043 0.000 2.555 20 V HA 0.456 4.611 4.120 0.059 0.000 0.286 20 V C -1.787 174.285 176.094 -0.036 0.000 1.044 20 V CA -1.949 60.324 62.300 -0.045 0.000 1.026 20 V CB 1.121 32.902 31.823 -0.069 0.000 0.981 20 V HN -0.077 nan 8.190 nan 0.000 0.480 21 P HA 0.340 nan 4.420 nan 0.000 0.267 21 P C -0.328 176.963 177.300 -0.016 0.000 1.205 21 P CA 0.151 63.240 63.100 -0.019 0.000 0.765 21 P CB 1.038 32.730 31.700 -0.014 0.000 0.828 22 V N 0.342 120.248 119.914 -0.014 0.000 3.074 22 V HA 0.754 4.909 4.120 0.059 0.000 0.314 22 V C -0.532 175.555 176.094 -0.012 0.000 1.117 22 V CA -0.788 61.512 62.300 0.000 0.000 1.014 22 V CB 2.358 34.186 31.823 0.008 0.000 1.057 22 V HN 0.292 nan 8.190 nan 0.000 0.438 23 S N 2.163 117.864 115.700 0.002 0.000 2.478 23 S HA 0.725 5.230 4.470 0.059 0.000 0.312 23 S C -0.535 174.028 174.600 -0.062 0.000 1.094 23 S CA -0.384 57.766 58.200 -0.084 0.000 1.081 23 S CB 0.967 64.112 63.200 -0.091 0.000 1.007 23 S HN 0.665 nan 8.310 nan 0.000 0.475 24 I N 3.688 124.177 120.570 -0.136 0.000 2.354 24 I HA 0.304 4.510 4.170 0.059 0.000 0.286 24 I C -1.186 174.854 176.117 -0.128 0.000 1.007 24 I CA -0.592 60.680 61.300 -0.046 0.000 1.167 24 I CB 0.863 38.852 38.000 -0.018 0.000 1.320 24 I HN 0.586 nan 8.210 nan 0.000 0.458 25 Y N 6.368 126.680 120.300 0.020 0.000 2.336 25 Y HA 0.395 4.975 4.550 0.051 0.000 0.335 25 Y C 0.343 176.256 175.900 0.022 0.000 1.046 25 Y CA -0.184 57.927 58.100 0.019 0.000 1.198 25 Y CB 0.939 39.408 38.460 0.015 0.000 1.182 25 Y HN 0.359 nan 8.280 nan 0.000 0.502 26 L N 3.127 124.437 121.223 0.145 0.000 2.416 26 L HA 0.237 4.612 4.340 0.059 0.000 0.262 26 L C 1.367 178.306 176.870 0.115 0.000 1.093 26 L CA -0.782 54.123 54.840 0.108 0.000 0.801 26 L CB 1.064 43.168 42.059 0.074 0.000 1.191 26 L HN 0.596 nan 8.230 nan 0.000 0.459 27 V N -1.548 118.423 119.914 0.096 0.000 2.867 27 V HA -0.198 3.957 4.120 0.059 0.000 0.260 27 V C 1.418 177.553 176.094 0.068 0.000 1.099 27 V CA 1.792 64.139 62.300 0.079 0.000 1.122 27 V CB -1.301 30.568 31.823 0.077 0.000 0.708 27 V HN 1.015 nan 8.190 nan 0.000 0.490 28 N N 0.782 119.524 118.700 0.070 0.000 2.336 28 N HA 0.337 5.113 4.740 0.059 0.000 0.189 28 N C 1.428 176.977 175.510 0.065 0.000 1.113 28 N CA 0.934 54.019 53.050 0.058 0.000 0.858 28 N CB 0.568 39.085 38.487 0.050 0.000 0.970 28 N HN 0.723 nan 8.380 nan 0.000 0.471 29 G N -0.466 108.389 108.800 0.092 0.000 2.254 29 G HA2 -0.218 3.777 3.960 0.059 0.000 0.225 29 G HA3 -0.218 3.777 3.960 0.059 0.000 0.225 29 G C -0.123 174.860 174.900 0.138 0.000 1.003 29 G CA -0.030 45.142 45.100 0.120 0.000 0.622 29 G HN 0.218 nan 8.290 nan 0.000 0.507 30 I N 1.630 122.250 120.570 0.084 0.000 2.752 30 I HA 0.252 4.458 4.170 0.059 0.000 0.287 30 I C 0.748 176.859 176.117 -0.011 0.000 1.188 30 I CA 0.431 61.755 61.300 0.039 0.000 1.427 30 I CB 1.114 39.128 38.000 0.023 0.000 1.365 30 I HN 0.276 nan 8.210 nan 0.000 0.585 31 K N 6.674 127.010 120.400 -0.107 0.000 2.221 31 K HA 0.644 4.999 4.320 0.059 0.000 0.258 31 K C -1.401 175.071 176.600 -0.215 0.000 0.944 31 K CA -0.640 55.452 56.287 -0.325 0.000 0.823 31 K CB 1.373 33.541 32.500 -0.552 0.000 1.113 31 K HN 0.470 nan 8.250 nan 0.000 0.431 32 L N 3.260 124.356 121.223 -0.212 0.000 2.334 32 L HA 0.482 4.857 4.340 0.059 0.000 0.273 32 L C -0.368 176.424 176.870 -0.131 0.000 1.013 32 L CA -0.965 53.801 54.840 -0.123 0.000 0.816 32 L CB 2.035 44.050 42.059 -0.073 0.000 1.278 32 L HN 0.668 nan 8.230 nan 0.000 0.431 33 Q N 0.557 120.306 119.800 -0.086 0.000 2.451 33 Q HA 0.850 5.226 4.340 0.059 0.000 0.281 33 Q C -0.370 175.605 176.000 -0.041 0.000 1.099 33 Q CA -0.796 54.966 55.803 -0.068 0.000 0.806 33 Q CB 3.174 31.875 28.738 -0.062 0.000 1.419 33 Q HN 0.854 nan 8.270 nan 0.000 0.427 34 G N 0.432 109.213 108.800 -0.031 0.000 2.339 34 G HA2 0.029 4.025 3.960 0.059 0.000 0.275 34 G HA3 0.029 4.025 3.960 0.059 0.000 0.275 34 G C -1.853 173.037 174.900 -0.017 0.000 1.323 34 G CA -0.889 44.198 45.100 -0.021 0.000 0.927 34 G HN 0.419 nan 8.290 nan 0.000 0.486 35 Q N -0.651 119.142 119.800 -0.011 0.000 2.345 35 Q HA 0.649 5.024 4.340 0.059 0.000 0.268 35 Q C -0.384 175.618 176.000 0.003 0.000 1.054 35 Q CA -0.843 54.955 55.803 -0.008 0.000 0.835 35 Q CB 2.829 31.562 28.738 -0.008 0.000 1.339 35 Q HN 0.484 nan 8.270 nan 0.000 0.447 36 I N 2.372 122.948 120.570 0.010 0.000 2.347 36 I HA -0.054 4.151 4.170 0.059 0.000 0.294 36 I C 1.420 177.572 176.117 0.057 0.000 1.090 36 I CA 0.339 61.663 61.300 0.041 0.000 1.314 36 I CB 0.360 38.388 38.000 0.047 0.000 1.423 36 I HN 0.837 nan 8.210 nan 0.000 0.503 37 E N 4.363 124.592 120.200 0.047 0.000 2.051 37 E HA -0.081 4.304 4.350 0.059 0.000 0.189 37 E C 0.640 177.265 176.600 0.042 0.000 0.979 37 E CA 0.624 57.043 56.400 0.031 0.000 0.803 37 E CB 0.496 30.202 29.700 0.011 0.000 0.761 37 E HN 0.593 nan 8.360 nan 0.000 0.451 38 S N -1.992 113.750 115.700 0.069 0.000 2.661 38 S HA 0.543 5.048 4.470 0.059 0.000 0.268 38 S C -1.903 172.777 174.600 0.134 0.000 1.162 38 S CA -0.529 57.684 58.200 0.022 0.000 0.817 38 S CB 0.878 64.032 63.200 -0.076 0.000 1.141 38 S HN 0.265 nan 8.310 nan 0.000 0.477 39 F N 0.446 120.379 119.950 -0.028 0.000 2.744 39 F HA 0.779 5.341 4.527 0.058 0.000 0.311 39 F C -1.302 174.478 175.800 -0.035 0.000 1.144 39 F CA -0.760 57.220 58.000 -0.033 0.000 0.938 39 F CB 0.454 39.440 39.000 -0.023 0.000 1.292 39 F HN 0.669 nan 8.300 nan 0.000 0.444 40 D N -0.280 120.173 120.400 0.087 0.000 2.867 40 D HA 0.213 4.888 4.640 0.059 0.000 0.308 40 D C 0.603 176.936 176.300 0.054 0.000 1.202 40 D CA -0.256 53.744 54.000 -0.001 0.000 1.035 40 D CB 0.566 41.342 40.800 -0.040 0.000 1.427 40 D HN 0.758 nan 8.370 nan 0.000 0.570 41 Q N -1.359 118.372 119.800 -0.116 0.000 2.197 41 Q HA -0.135 4.240 4.340 0.059 0.000 0.207 41 Q C 0.561 176.219 176.000 -0.571 0.000 0.984 41 Q CA 1.850 57.411 55.803 -0.402 0.000 0.869 41 Q CB -0.140 28.180 28.738 -0.696 0.000 0.906 41 Q HN 0.509 nan 8.270 nan 0.000 0.426 42 F N -1.378 118.627 119.950 0.093 0.000 2.752 42 F HA 0.210 4.761 4.527 0.041 0.000 0.310 42 F C 0.439 176.258 175.800 0.032 0.000 1.097 42 F CA -0.275 57.788 58.000 0.104 0.000 1.238 42 F CB 0.893 39.992 39.000 0.165 0.000 1.061 42 F HN -0.033 nan 8.300 nan 0.000 0.591 43 V N -1.535 118.442 119.914 0.104 0.000 3.141 43 V HA 0.687 4.843 4.120 0.059 0.000 0.312 43 V C -0.756 175.351 176.094 0.020 0.000 1.157 43 V CA -1.299 60.965 62.300 -0.061 0.000 1.041 43 V CB 2.887 34.551 31.823 -0.265 0.000 1.071 43 V HN -0.034 nan 8.190 nan 0.000 0.441 44 I N 1.739 122.298 120.570 -0.018 0.000 2.533 44 I HA 0.438 4.643 4.170 0.059 0.000 0.290 44 I C -0.923 175.197 176.117 0.006 0.000 1.056 44 I CA -0.565 60.768 61.300 0.056 0.000 1.057 44 I CB 2.173 40.196 38.000 0.039 0.000 1.240 44 I HN 0.464 nan 8.210 nan 0.000 0.423 45 L N 6.441 127.685 121.223 0.035 0.000 2.257 45 L HA 0.422 4.797 4.340 0.059 0.000 0.290 45 L C -0.781 176.098 176.870 0.014 0.000 1.044 45 L CA -0.656 54.185 54.840 0.002 0.000 0.810 45 L CB 1.403 43.460 42.059 -0.003 0.000 1.193 45 L HN 0.360 nan 8.230 nan 0.000 0.425 46 L N 4.831 126.052 121.223 -0.003 0.000 2.307 46 L HA 0.456 4.832 4.340 0.059 0.000 0.284 46 L C -0.292 176.574 176.870 -0.007 0.000 1.023 46 L CA -0.269 54.570 54.840 -0.003 0.000 0.810 46 L CB 1.421 43.474 42.059 -0.011 0.000 1.231 46 L HN 0.385 nan 8.230 nan 0.000 0.423 47 K N 4.425 124.822 120.400 -0.006 0.000 2.207 47 K HA 0.580 4.936 4.320 0.059 0.000 0.255 47 K C -0.642 175.952 176.600 -0.010 0.000 0.941 47 K CA -0.310 55.972 56.287 -0.008 0.000 0.825 47 K CB 1.151 33.648 32.500 -0.005 0.000 1.119 47 K HN 0.817 nan 8.250 nan 0.000 0.430 48 N N 0.433 119.126 118.700 -0.010 0.000 3.313 48 N HA 0.029 4.804 4.740 0.059 0.000 0.257 48 N C 0.273 175.778 175.510 -0.009 0.000 1.427 48 N CA -0.087 52.956 53.050 -0.011 0.000 0.967 48 N CB 0.345 38.824 38.487 -0.014 0.000 3.255 48 N HN 0.422 nan 8.380 nan 0.000 0.507 49 T N 0.998 115.547 114.554 -0.009 0.000 2.652 49 T HA -0.018 4.367 4.350 0.059 0.000 0.267 49 T C 0.837 175.533 174.700 -0.006 0.000 1.039 49 T CA 1.931 64.027 62.100 -0.007 0.000 1.153 49 T CB -0.253 68.611 68.868 -0.006 0.000 0.863 49 T HN 0.399 nan 8.240 nan 0.000 0.428 50 V N -1.742 118.169 119.914 -0.007 0.000 3.113 50 V HA 0.701 4.856 4.120 0.059 0.000 0.316 50 V C -0.435 175.655 176.094 -0.008 0.000 1.125 50 V CA -1.257 61.040 62.300 -0.006 0.000 1.026 50 V CB 2.098 33.919 31.823 -0.004 0.000 1.080 50 V HN 0.009 nan 8.190 nan 0.000 0.444 51 S N 2.425 118.120 115.700 -0.009 0.000 2.448 51 S HA 0.409 4.915 4.470 0.059 0.000 0.279 51 S C -0.180 174.412 174.600 -0.013 0.000 1.195 51 S CA -0.483 57.710 58.200 -0.011 0.000 1.051 51 S CB 0.198 63.391 63.200 -0.012 0.000 0.948 51 S HN 0.928 nan 8.310 nan 0.000 0.493 52 Q N 2.914 122.704 119.800 -0.016 0.000 2.309 52 Q HA 0.634 5.010 4.340 0.059 0.000 0.264 52 Q C -0.793 175.185 176.000 -0.036 0.000 1.008 52 Q CA -0.811 54.980 55.803 -0.018 0.000 0.853 52 Q CB 1.338 30.069 28.738 -0.011 0.000 1.314 52 Q HN 0.615 nan 8.270 nan 0.000 0.448 53 M N 3.667 123.234 119.600 -0.055 0.000 2.080 53 M HA 0.349 4.864 4.480 0.059 0.000 0.350 53 M C -1.653 174.555 176.300 -0.154 0.000 1.173 53 M CA -0.745 54.483 55.300 -0.120 0.000 1.052 53 M CB 1.092 33.596 32.600 -0.161 0.000 1.577 53 M HN 0.622 nan 8.290 nan 0.000 0.455 54 V N 6.022 125.846 119.914 -0.150 0.000 2.398 54 V HA 0.287 4.442 4.120 0.059 0.000 0.286 54 V C -0.853 175.120 176.094 -0.201 0.000 1.026 54 V CA -0.660 61.574 62.300 -0.111 0.000 0.868 54 V CB 0.880 32.678 31.823 -0.041 0.000 0.982 54 V HN 0.644 nan 8.190 nan 0.000 0.443 55 Y N 3.570 123.792 120.300 -0.130 0.000 2.359 55 Y HA 0.193 4.778 4.550 0.057 0.000 0.334 55 Y C 1.591 177.328 175.900 -0.272 0.000 1.058 55 Y CA -0.105 57.823 58.100 -0.287 0.000 1.244 55 Y CB 0.921 38.966 38.460 -0.691 0.000 1.187 55 Y HN 0.592 nan 8.280 nan 0.000 0.510 56 K N 1.480 121.877 120.400 -0.005 0.000 2.152 56 K HA -0.237 4.119 4.320 0.059 0.000 0.206 56 K C 1.792 178.438 176.600 0.077 0.000 1.048 56 K CA 1.758 58.070 56.287 0.042 0.000 0.933 56 K CB -0.231 32.320 32.500 0.085 0.000 0.721 56 K HN 0.857 nan 8.250 nan 0.000 0.447 57 H N -1.164 118.027 119.070 0.202 0.000 2.543 57 H HA 0.077 4.649 4.556 0.026 0.000 0.286 57 H C 1.407 176.796 175.328 0.102 0.000 1.037 57 H CA 0.838 56.967 56.048 0.136 0.000 1.250 57 H CB 0.095 29.927 29.762 0.117 0.000 1.373 57 H HN 0.158 nan 8.280 nan 0.000 0.580 58 A N 1.383 124.310 122.820 0.178 0.000 2.303 58 A HA 0.280 4.636 4.320 0.059 0.000 0.217 58 A C 0.998 178.651 177.584 0.116 0.000 1.205 58 A CA -0.430 51.725 52.037 0.198 0.000 0.875 58 A CB 0.145 19.241 19.000 0.160 0.000 0.910 58 A HN 0.246 nan 8.150 nan 0.000 0.501 59 I N 0.859 121.483 120.570 0.090 0.000 2.396 59 I HA 0.135 4.340 4.170 0.059 0.000 0.292 59 I C 1.586 177.750 176.117 0.079 0.000 0.999 59 I CA 0.045 61.391 61.300 0.078 0.000 1.310 59 I CB 1.906 39.939 38.000 0.054 0.000 1.404 59 I HN 0.326 nan 8.210 nan 0.000 0.496 60 S N 2.793 118.547 115.700 0.090 0.000 2.452 60 S HA 0.101 4.606 4.470 0.059 0.000 0.225 60 S C 0.730 175.360 174.600 0.050 0.000 1.057 60 S CA 0.104 58.345 58.200 0.068 0.000 0.949 60 S CB 0.590 63.833 63.200 0.071 0.000 0.836 60 S HN 0.684 nan 8.310 nan 0.000 0.518 61 T N 0.740 115.351 114.554 0.096 0.000 2.932 61 T HA 0.574 4.960 4.350 0.059 0.000 0.318 61 T C -2.089 172.700 174.700 0.149 0.000 1.265 61 T CA -0.524 61.622 62.100 0.076 0.000 1.036 61 T CB 1.889 70.774 68.868 0.028 0.000 1.209 61 T HN 0.111 nan 8.240 nan 0.000 0.484 62 V N 4.643 124.621 119.914 0.108 0.000 2.357 62 V HA 0.537 4.693 4.120 0.059 0.000 0.284 62 V C -0.282 175.942 176.094 0.216 0.000 1.018 62 V CA -0.597 61.801 62.300 0.164 0.000 0.841 62 V CB 1.480 33.412 31.823 0.182 0.000 0.991 62 V HN 0.739 nan 8.190 nan 0.000 0.437 63 V N 7.894 127.937 119.914 0.215 0.000 2.313 63 V HA 0.360 4.515 4.120 0.059 0.000 0.278 63 V C -2.325 173.856 176.094 0.145 0.000 1.017 63 V CA -2.004 60.416 62.300 0.201 0.000 0.823 63 V CB 1.529 33.496 31.823 0.239 0.000 1.010 63 V HN 0.705 nan 8.190 nan 0.000 0.443 64 P HA 0.120 nan 4.420 nan 0.000 0.269 64 P C 0.874 178.199 177.300 0.042 0.000 1.209 64 P CA -0.069 63.055 63.100 0.041 0.000 0.776 64 P CB 0.688 32.382 31.700 -0.009 0.000 0.876 65 S N 2.238 117.949 115.700 0.018 0.000 2.561 65 S HA -0.004 4.501 4.470 0.059 0.000 0.225 65 S C 0.607 175.215 174.600 0.013 0.000 0.977 65 S CA 0.022 58.234 58.200 0.020 0.000 0.926 65 S CB -0.547 62.658 63.200 0.008 0.000 0.769 65 S HN 0.633 nan 8.310 nan 0.000 0.533 66 R N -0.991 119.512 120.500 0.004 0.000 2.690 66 R HA 0.569 4.944 4.340 0.059 0.000 0.269 66 R C -3.671 172.626 176.300 -0.006 0.000 1.037 66 R CA -1.924 54.177 56.100 0.001 0.000 0.877 66 R CB -0.605 29.692 30.300 -0.006 0.000 1.255 66 R HN -0.109 nan 8.270 nan 0.000 0.467 67 P HA 0.036 nan 4.420 nan 0.000 0.265 67 P C -0.999 176.285 177.300 -0.026 0.000 1.187 67 P CA -0.290 62.808 63.100 -0.003 0.000 0.766 67 P CB 0.594 32.295 31.700 0.002 0.000 0.820 68 V N 2.442 122.332 119.914 -0.040 0.000 2.380 68 V HA 0.084 4.239 4.120 0.059 0.000 0.286 68 V C 1.273 177.336 176.094 -0.050 0.000 1.015 68 V CA -0.117 62.139 62.300 -0.073 0.000 0.834 68 V CB 1.130 32.858 31.823 -0.159 0.000 1.009 68 V HN 0.677 nan 8.190 nan 0.000 0.428 69 S N 2.308 117.988 115.700 -0.033 0.000 2.402 69 S HA 0.065 4.571 4.470 0.059 0.000 0.229 69 S C 0.720 175.309 174.600 -0.017 0.000 1.021 69 S CA 1.414 59.604 58.200 -0.017 0.000 0.974 69 S CB -0.333 62.860 63.200 -0.012 0.000 0.800 69 S HN 1.636 nan 8.310 nan 0.000 0.484 70 H N 0.000 119.050 119.070 -0.033 0.000 2.539 70 H HA 0.000 4.591 4.556 0.059 0.000 0.296 70 H CA 0.000 nan 56.048 nan 0.000 1.023 70 H CB 0.000 nan 29.762 nan 0.000 1.292 70 H HN 0.000 nan 8.280 nan 0.000 0.496