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 3m4g_1_E DATA FIRST_RESID 3 DATA SEQUENCE KGHSLQDPYL NTLRKERVPV SIYLVNGIKL QGQIESFDQF VILLKNTVSQ DATA SEQUENCE MVYKAAISTV VPSRPVRLPS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.000 3 K C 0.000 176.573 176.600 -0.044 0.000 0.000 3 K CA 0.000 56.268 56.287 -0.031 0.000 0.000 3 K CB 0.000 32.487 32.500 -0.022 0.000 0.000 4 G N 1.913 110.661 108.800 -0.088 0.000 2.574 4 G HA2 -0.349 3.611 3.960 0.002 0.000 0.286 4 G HA3 -0.349 3.611 3.960 0.002 0.000 0.286 4 G C 0.174 174.947 174.900 -0.213 0.000 1.212 4 G CA 0.455 45.455 45.100 -0.167 0.000 0.979 4 G HN 0.423 nan 8.290 nan 0.000 0.557 5 H N 1.682 120.751 119.070 -0.002 0.000 2.526 5 H HA 0.186 4.743 4.556 0.001 0.000 0.274 5 H C 2.767 178.098 175.328 0.005 0.000 0.999 5 H CA 1.288 57.336 56.048 -0.000 0.000 1.157 5 H CB -0.102 29.669 29.762 0.015 0.000 1.407 5 H HN 0.614 nan 8.280 nan 0.000 0.568 6 S N 0.666 116.414 115.700 0.081 0.000 2.407 6 S HA -0.186 4.285 4.470 0.002 0.000 0.235 6 S C 1.985 176.617 174.600 0.054 0.000 1.036 6 S CA 1.369 59.605 58.200 0.060 0.000 1.013 6 S CB -0.290 62.927 63.200 0.028 0.000 0.820 6 S HN 0.295 nan 8.310 nan 0.000 0.476 7 L N 0.597 121.843 121.223 0.038 0.000 2.316 7 L HA 0.345 4.686 4.340 0.002 0.000 0.207 7 L C 2.599 179.492 176.870 0.039 0.000 1.070 7 L CA 1.301 56.156 54.840 0.024 0.000 0.820 7 L CB -1.010 41.033 42.059 -0.027 0.000 0.992 7 L HN 0.378 nan 8.230 nan 0.000 0.466 8 Q N -0.378 119.447 119.800 0.041 0.000 2.016 8 Q HA -0.209 4.132 4.340 0.002 0.000 0.200 8 Q C 1.577 177.577 176.000 -0.001 0.000 0.978 8 Q CA 2.136 57.954 55.803 0.025 0.000 0.833 8 Q CB 0.058 28.840 28.738 0.072 0.000 0.895 8 Q HN 0.502 nan 8.270 nan 0.000 0.427 9 D N 0.117 120.544 120.400 0.046 0.000 2.087 9 D HA -0.137 4.504 4.640 0.002 0.000 0.192 9 D C -0.848 175.488 176.300 0.059 0.000 0.993 9 D CA 1.474 55.503 54.000 0.049 0.000 0.828 9 D CB -1.645 39.231 40.800 0.127 0.000 0.968 9 D HN 0.315 nan 8.370 nan 0.000 0.448 10 P HA -0.177 nan 4.420 nan 0.000 0.214 10 P C 1.443 178.784 177.300 0.068 0.000 1.163 10 P CA 1.116 64.263 63.100 0.078 0.000 0.889 10 P CB -0.168 31.581 31.700 0.082 0.000 0.790 11 Y N 0.186 120.454 120.300 -0.053 0.000 2.097 11 Y HA -0.219 4.332 4.550 0.002 0.000 0.282 11 Y C 2.240 178.071 175.900 -0.115 0.000 1.152 11 Y CA 1.652 59.710 58.100 -0.070 0.000 1.136 11 Y CB -1.064 37.353 38.460 -0.072 0.000 0.975 11 Y HN -0.220 nan 8.280 nan 0.000 0.498 12 L N -0.311 120.862 121.223 -0.084 0.000 2.046 12 L HA -0.247 4.094 4.340 0.002 0.000 0.208 12 L C 2.277 179.032 176.870 -0.191 0.000 1.077 12 L CA 1.630 56.275 54.840 -0.326 0.000 0.747 12 L CB -0.730 40.779 42.059 -0.917 0.000 0.896 12 L HN 0.252 nan 8.230 nan 0.000 0.432 13 N N -0.314 118.366 118.700 -0.034 0.000 2.120 13 N HA -0.160 4.581 4.740 0.002 0.000 0.188 13 N C 1.739 177.276 175.510 0.045 0.000 1.024 13 N CA 1.844 54.996 53.050 0.170 0.000 0.852 13 N CB -0.123 38.484 38.487 0.201 0.000 1.003 13 N HN 0.151 nan 8.380 nan 0.000 0.424 14 T N 0.897 115.432 114.554 -0.032 0.000 2.708 14 T HA -0.065 4.286 4.350 0.002 0.000 0.266 14 T C 1.948 176.584 174.700 -0.106 0.000 1.037 14 T CA 0.989 63.045 62.100 -0.074 0.000 1.146 14 T CB -0.333 68.463 68.868 -0.121 0.000 0.865 14 T HN 0.170 nan 8.240 nan 0.000 0.435 15 L N 0.472 121.590 121.223 -0.175 0.000 2.079 15 L HA -0.109 4.232 4.340 0.002 0.000 0.210 15 L C 2.901 179.732 176.870 -0.066 0.000 1.081 15 L CA 1.378 56.122 54.840 -0.160 0.000 0.752 15 L CB -0.486 41.445 42.059 -0.213 0.000 0.896 15 L HN 0.176 nan 8.230 nan 0.000 0.433 16 R N 0.578 121.069 120.500 -0.016 0.000 2.062 16 R HA -0.156 4.185 4.340 0.002 0.000 0.229 16 R C 2.336 178.646 176.300 0.016 0.000 1.128 16 R CA 1.357 57.477 56.100 0.033 0.000 0.960 16 R CB -0.038 30.335 30.300 0.122 0.000 0.855 16 R HN 0.234 nan 8.270 nan 0.000 0.432 17 K N 0.413 120.822 120.400 0.015 0.000 2.044 17 K HA -0.171 4.150 4.320 0.002 0.000 0.210 17 K C 1.523 178.118 176.600 -0.010 0.000 1.049 17 K CA 1.917 58.207 56.287 0.004 0.000 0.927 17 K CB -0.016 32.486 32.500 0.004 0.000 0.713 17 K HN 0.309 nan 8.250 nan 0.000 0.443 18 E N 0.155 120.341 120.200 -0.023 0.000 2.437 18 E HA 0.058 4.409 4.350 0.002 0.000 0.189 18 E C -0.629 175.955 176.600 -0.026 0.000 1.054 18 E CA -0.163 56.221 56.400 -0.027 0.000 0.874 18 E CB 0.249 29.926 29.700 -0.038 0.000 1.011 18 E HN 0.147 nan 8.360 nan 0.000 0.474 19 R N -0.240 120.247 120.500 -0.022 0.000 3.502 19 R HA -0.168 4.173 4.340 0.002 0.000 0.266 19 R C -0.512 175.774 176.300 -0.024 0.000 1.077 19 R CA 0.176 56.265 56.100 -0.018 0.000 0.718 19 R CB -2.383 27.909 30.300 -0.012 0.000 1.120 19 R HN -0.006 nan 8.270 nan 0.000 0.457 20 V N 1.374 121.265 119.914 -0.038 0.000 2.572 20 V HA 0.132 4.253 4.120 0.002 0.000 0.291 20 V C -1.492 174.582 176.094 -0.034 0.000 1.039 20 V CA -1.253 61.022 62.300 -0.042 0.000 1.055 20 V CB 0.923 32.705 31.823 -0.069 0.000 0.969 20 V HN 0.031 nan 8.190 nan 0.000 0.482 21 P HA 0.277 nan 4.420 nan 0.000 0.271 21 P C -0.687 176.604 177.300 -0.015 0.000 1.220 21 P CA 0.152 63.242 63.100 -0.018 0.000 0.768 21 P CB 0.805 32.498 31.700 -0.012 0.000 0.848 22 V N 0.190 120.096 119.914 -0.014 0.000 3.078 22 V HA 0.732 4.853 4.120 0.002 0.000 0.311 22 V C -0.624 175.460 176.094 -0.017 0.000 1.138 22 V CA -0.799 61.499 62.300 -0.003 0.000 1.007 22 V CB 2.361 34.185 31.823 0.001 0.000 1.045 22 V HN 0.303 nan 8.190 nan 0.000 0.432 23 S N 3.154 118.849 115.700 -0.009 0.000 2.449 23 S HA 0.737 5.208 4.470 0.002 0.000 0.310 23 S C -0.429 174.116 174.600 -0.090 0.000 1.096 23 S CA -0.405 57.736 58.200 -0.099 0.000 1.095 23 S CB 0.986 64.109 63.200 -0.129 0.000 1.007 23 S HN 0.677 nan 8.310 nan 0.000 0.474 24 I N 3.581 124.056 120.570 -0.158 0.000 2.355 24 I HA 0.309 4.480 4.170 0.002 0.000 0.288 24 I C -1.177 174.839 176.117 -0.167 0.000 0.999 24 I CA -0.630 60.628 61.300 -0.070 0.000 1.163 24 I CB 0.775 38.761 38.000 -0.022 0.000 1.316 24 I HN 0.575 nan 8.210 nan 0.000 0.454 25 Y N 6.355 126.669 120.300 0.024 0.000 2.327 25 Y HA 0.425 4.975 4.550 0.001 0.000 0.336 25 Y C 0.324 176.238 175.900 0.024 0.000 1.035 25 Y CA -0.390 57.723 58.100 0.021 0.000 1.165 25 Y CB 0.925 39.395 38.460 0.017 0.000 1.181 25 Y HN 0.348 nan 8.280 nan 0.000 0.494 26 L N 3.354 124.660 121.223 0.139 0.000 2.421 26 L HA 0.196 4.537 4.340 0.002 0.000 0.263 26 L C 1.465 178.395 176.870 0.100 0.000 1.122 26 L CA -0.735 54.165 54.840 0.100 0.000 0.804 26 L CB 0.949 43.049 42.059 0.067 0.000 1.150 26 L HN 0.623 nan 8.230 nan 0.000 0.457 27 V N -1.154 118.805 119.914 0.075 0.000 2.794 27 V HA -0.227 3.894 4.120 0.002 0.000 0.260 27 V C 1.382 177.507 176.094 0.051 0.000 1.103 27 V CA 1.896 64.231 62.300 0.058 0.000 1.125 27 V CB -1.242 30.609 31.823 0.045 0.000 0.702 27 V HN 1.047 nan 8.190 nan 0.000 0.494 28 N N 0.632 119.365 118.700 0.054 0.000 2.268 28 N HA 0.328 5.069 4.740 0.002 0.000 0.204 28 N C 1.338 176.882 175.510 0.056 0.000 1.124 28 N CA 0.522 53.599 53.050 0.045 0.000 0.838 28 N CB 0.417 38.925 38.487 0.036 0.000 0.994 28 N HN 0.786 nan 8.380 nan 0.000 0.489 29 G N -0.063 108.787 108.800 0.082 0.000 2.176 29 G HA2 -0.267 3.694 3.960 0.002 0.000 0.253 29 G HA3 -0.267 3.694 3.960 0.002 0.000 0.253 29 G C -0.092 174.888 174.900 0.132 0.000 0.979 29 G CA 0.125 45.292 45.100 0.111 0.000 0.641 29 G HN 0.388 nan 8.290 nan 0.000 0.530 30 I N 1.003 121.625 120.570 0.088 0.000 2.575 30 I HA 0.272 4.443 4.170 0.002 0.000 0.285 30 I C 0.716 176.832 176.117 -0.002 0.000 1.085 30 I CA -0.024 61.303 61.300 0.046 0.000 1.403 30 I CB 1.271 39.286 38.000 0.026 0.000 1.409 30 I HN 0.051 nan 8.210 nan 0.000 0.557 31 K N 7.472 127.823 120.400 -0.080 0.000 2.293 31 K HA 0.556 4.877 4.320 0.002 0.000 0.267 31 K C -1.222 175.259 176.600 -0.199 0.000 1.010 31 K CA -0.544 55.572 56.287 -0.285 0.000 0.875 31 K CB 0.898 33.188 32.500 -0.349 0.000 1.106 31 K HN 0.530 nan 8.250 nan 0.000 0.450 32 L N 2.962 124.064 121.223 -0.202 0.000 2.352 32 L HA 0.497 4.838 4.340 0.002 0.000 0.269 32 L C -0.157 176.631 176.870 -0.137 0.000 1.034 32 L CA -0.984 53.783 54.840 -0.122 0.000 0.806 32 L CB 1.743 43.761 42.059 -0.070 0.000 1.244 32 L HN 0.630 nan 8.230 nan 0.000 0.447 33 Q N -0.041 119.708 119.800 -0.085 0.000 2.377 33 Q HA 0.711 5.052 4.340 0.002 0.000 0.279 33 Q C -0.545 175.431 176.000 -0.041 0.000 1.049 33 Q CA -0.531 55.230 55.803 -0.070 0.000 0.825 33 Q CB 3.119 31.817 28.738 -0.067 0.000 1.401 33 Q HN 0.883 nan 8.270 nan 0.000 0.404 34 G N 0.867 109.648 108.800 -0.031 0.000 2.373 34 G HA2 0.014 3.975 3.960 0.002 0.000 0.250 34 G HA3 0.014 3.975 3.960 0.002 0.000 0.250 34 G C -1.782 173.108 174.900 -0.016 0.000 1.304 34 G CA -0.802 44.285 45.100 -0.020 0.000 0.948 34 G HN 0.391 nan 8.290 nan 0.000 0.474 35 Q N -0.355 119.439 119.800 -0.011 0.000 2.342 35 Q HA 0.592 4.933 4.340 0.002 0.000 0.267 35 Q C -0.427 175.574 176.000 0.002 0.000 1.038 35 Q CA -0.833 54.965 55.803 -0.008 0.000 0.832 35 Q CB 2.813 31.547 28.738 -0.007 0.000 1.323 35 Q HN 0.481 nan 8.270 nan 0.000 0.448 36 I N 2.341 122.915 120.570 0.006 0.000 2.483 36 I HA -0.079 4.091 4.170 0.002 0.000 0.291 36 I C 1.355 177.502 176.117 0.050 0.000 1.112 36 I CA 0.562 61.882 61.300 0.032 0.000 1.350 36 I CB 0.307 38.323 38.000 0.026 0.000 1.419 36 I HN 0.814 nan 8.210 nan 0.000 0.523 37 E N 4.142 124.371 120.200 0.049 0.000 2.276 37 E HA 0.015 4.366 4.350 0.002 0.000 0.193 37 E C 0.466 177.094 176.600 0.047 0.000 0.983 37 E CA 0.215 56.636 56.400 0.036 0.000 0.861 37 E CB 0.600 30.309 29.700 0.015 0.000 0.817 37 E HN 0.609 nan 8.360 nan 0.000 0.485 38 S N -1.653 114.098 115.700 0.087 0.000 2.643 38 S HA 0.503 4.974 4.470 0.002 0.000 0.266 38 S C -2.019 172.689 174.600 0.180 0.000 1.130 38 S CA -0.639 57.595 58.200 0.057 0.000 0.817 38 S CB 0.618 63.792 63.200 -0.043 0.000 1.107 38 S HN 0.239 nan 8.310 nan 0.000 0.471 39 F N 0.700 120.625 119.950 -0.042 0.000 2.725 39 F HA 0.777 5.304 4.527 0.001 0.000 0.309 39 F C -1.026 174.735 175.800 -0.065 0.000 1.132 39 F CA -0.757 57.213 58.000 -0.049 0.000 0.957 39 F CB 0.438 39.413 39.000 -0.042 0.000 1.286 39 F HN 0.643 nan 8.300 nan 0.000 0.440 40 D N -0.039 120.389 120.400 0.047 0.000 2.808 40 D HA 0.208 4.849 4.640 0.002 0.000 0.249 40 D C 0.672 176.965 176.300 -0.011 0.000 1.151 40 D CA -0.194 53.770 54.000 -0.060 0.000 1.089 40 D CB 0.274 41.029 40.800 -0.074 0.000 1.295 40 D HN 0.752 nan 8.370 nan 0.000 0.631 41 Q N -1.398 118.272 119.800 -0.216 0.000 2.226 41 Q HA -0.085 4.256 4.340 0.002 0.000 0.204 41 Q C 0.575 176.268 176.000 -0.512 0.000 0.975 41 Q CA 1.513 57.036 55.803 -0.466 0.000 0.866 41 Q CB -0.103 28.166 28.738 -0.781 0.000 0.915 41 Q HN 0.502 nan 8.270 nan 0.000 0.440 42 F N -1.118 118.885 119.950 0.088 0.000 2.711 42 F HA 0.191 4.719 4.527 0.001 0.000 0.296 42 F C 0.491 176.320 175.800 0.048 0.000 1.096 42 F CA -0.313 57.748 58.000 0.103 0.000 1.280 42 F CB 0.824 39.905 39.000 0.134 0.000 1.060 42 F HN -0.068 nan 8.300 nan 0.000 0.608 43 V N -1.212 118.780 119.914 0.129 0.000 3.040 43 V HA 0.669 4.790 4.120 0.002 0.000 0.312 43 V C -0.746 175.376 176.094 0.047 0.000 1.115 43 V CA -1.332 60.954 62.300 -0.023 0.000 0.998 43 V CB 2.759 34.443 31.823 -0.232 0.000 1.042 43 V HN 0.009 nan 8.190 nan 0.000 0.433 44 I N 2.696 123.278 120.570 0.019 0.000 2.509 44 I HA 0.448 4.619 4.170 0.002 0.000 0.293 44 I C -1.090 175.040 176.117 0.021 0.000 1.020 44 I CA -0.830 60.511 61.300 0.069 0.000 1.088 44 I CB 2.005 40.037 38.000 0.053 0.000 1.267 44 I HN 0.553 nan 8.210 nan 0.000 0.430 45 L N 7.313 128.561 121.223 0.041 0.000 2.259 45 L HA 0.407 4.748 4.340 0.002 0.000 0.288 45 L C -0.901 175.980 176.870 0.019 0.000 1.051 45 L CA -0.273 54.575 54.840 0.013 0.000 0.824 45 L CB 0.867 42.930 42.059 0.007 0.000 1.206 45 L HN 0.439 nan 8.230 nan 0.000 0.429 46 L N 5.954 127.181 121.223 0.006 0.000 2.255 46 L HA 0.414 4.755 4.340 0.002 0.000 0.289 46 L C -0.141 176.729 176.870 -0.001 0.000 1.046 46 L CA 0.030 54.873 54.840 0.004 0.000 0.816 46 L CB 0.534 42.592 42.059 -0.002 0.000 1.197 46 L HN 0.627 nan 8.230 nan 0.000 0.427 47 K N 5.079 125.479 120.400 -0.000 0.000 2.201 47 K HA 0.414 4.735 4.320 0.002 0.000 0.278 47 K C -0.821 175.775 176.600 -0.006 0.000 1.027 47 K CA -0.258 56.027 56.287 -0.003 0.000 0.909 47 K CB 0.810 33.309 32.500 -0.001 0.000 1.062 47 K HN 0.885 nan 8.250 nan 0.000 0.465 48 N N 0.622 119.318 118.700 -0.007 0.000 3.517 48 N HA 0.098 4.839 4.740 0.002 0.000 0.329 48 N C 0.356 175.862 175.510 -0.007 0.000 1.569 48 N CA -0.495 52.550 53.050 -0.008 0.000 0.852 48 N CB 1.030 39.510 38.487 -0.012 0.000 1.955 48 N HN 0.374 nan 8.380 nan 0.000 0.555 49 T N -0.175 114.375 114.554 -0.007 0.000 2.653 49 T HA -0.112 4.239 4.350 0.002 0.000 0.268 49 T C 0.547 175.244 174.700 -0.004 0.000 1.035 49 T CA 1.255 63.352 62.100 -0.005 0.000 1.154 49 T CB -0.136 68.729 68.868 -0.005 0.000 0.862 49 T HN 0.236 nan 8.240 nan 0.000 0.441 50 V N 1.220 121.131 119.914 -0.005 0.000 2.398 50 V HA 0.594 4.715 4.120 0.002 0.000 0.286 50 V C -0.127 175.964 176.094 -0.004 0.000 1.026 50 V CA -0.671 61.627 62.300 -0.003 0.000 0.868 50 V CB 1.745 33.567 31.823 -0.002 0.000 0.982 50 V HN 0.265 nan 8.190 nan 0.000 0.443 51 S N 5.314 121.012 115.700 -0.003 0.000 2.610 51 S HA 0.699 5.170 4.470 0.002 0.000 0.273 51 S C -0.647 173.951 174.600 -0.002 0.000 1.274 51 S CA -0.447 57.751 58.200 -0.004 0.000 1.023 51 S CB 0.889 64.087 63.200 -0.004 0.000 0.962 51 S HN 0.978 nan 8.310 nan 0.000 0.523 52 Q N 2.326 122.124 119.800 -0.004 0.000 2.527 52 Q HA 0.426 4.767 4.340 0.002 0.000 0.280 52 Q C -1.506 174.487 176.000 -0.012 0.000 0.977 52 Q CA -0.784 55.017 55.803 -0.003 0.000 0.837 52 Q CB 1.287 30.026 28.738 0.003 0.000 1.454 52 Q HN 0.631 nan 8.270 nan 0.000 0.387 53 M N 2.856 122.442 119.600 -0.022 0.000 2.088 53 M HA 0.423 4.904 4.480 0.002 0.000 0.346 53 M C -1.596 174.656 176.300 -0.080 0.000 1.111 53 M CA -0.758 54.501 55.300 -0.068 0.000 1.017 53 M CB 1.288 33.824 32.600 -0.107 0.000 1.568 53 M HN 0.621 nan 8.290 nan 0.000 0.445 54 V N 6.019 125.888 119.914 -0.075 0.000 2.394 54 V HA 0.268 4.389 4.120 0.002 0.000 0.282 54 V C -0.835 175.220 176.094 -0.066 0.000 1.031 54 V CA -0.650 61.641 62.300 -0.016 0.000 0.881 54 V CB 0.915 32.752 31.823 0.022 0.000 0.982 54 V HN 0.644 nan 8.190 nan 0.000 0.451 55 Y N 3.737 124.076 120.300 0.065 0.000 2.496 55 Y HA 0.129 4.680 4.550 0.002 0.000 0.334 55 Y C 1.611 177.564 175.900 0.088 0.000 1.080 55 Y CA 0.057 58.209 58.100 0.085 0.000 1.355 55 Y CB 0.660 39.159 38.460 0.066 0.000 1.193 55 Y HN 0.597 nan 8.280 nan 0.000 0.523 56 K N 2.569 123.101 120.400 0.219 0.000 2.113 56 K HA -0.247 4.074 4.320 0.002 0.000 0.208 56 K C 2.078 178.777 176.600 0.166 0.000 1.047 56 K CA 1.374 57.760 56.287 0.164 0.000 0.928 56 K CB -0.140 32.451 32.500 0.152 0.000 0.716 56 K HN 0.832 nan 8.250 nan 0.000 0.446 57 A N 1.112 124.058 122.820 0.210 0.000 2.076 57 A HA -0.112 4.209 4.320 0.002 0.000 0.220 57 A C 2.117 179.767 177.584 0.110 0.000 1.160 57 A CA 1.819 53.945 52.037 0.147 0.000 0.653 57 A CB -0.425 18.654 19.000 0.132 0.000 0.801 57 A HN 0.345 nan 8.150 nan 0.000 0.455 58 A N -1.043 121.856 122.820 0.132 0.000 2.308 58 A HA 0.467 4.788 4.320 0.002 0.000 0.217 58 A C 0.647 178.286 177.584 0.092 0.000 1.216 58 A CA -0.231 51.866 52.037 0.101 0.000 0.864 58 A CB -0.171 18.898 19.000 0.114 0.000 0.902 58 A HN 0.410 nan 8.150 nan 0.000 0.499 59 I N -0.172 120.455 120.570 0.094 0.000 2.365 59 I HA 0.145 4.316 4.170 0.002 0.000 0.291 59 I C 1.516 177.678 176.117 0.075 0.000 1.004 59 I CA -0.263 61.089 61.300 0.085 0.000 1.311 59 I CB 1.793 39.840 38.000 0.079 0.000 1.401 59 I HN 0.218 nan 8.210 nan 0.000 0.491 60 S N 3.432 119.185 115.700 0.087 0.000 2.327 60 S HA 0.012 4.483 4.470 0.002 0.000 0.213 60 S C 0.766 175.402 174.600 0.061 0.000 1.032 60 S CA 0.881 59.123 58.200 0.069 0.000 0.960 60 S CB 0.318 63.564 63.200 0.076 0.000 0.900 60 S HN 0.764 nan 8.310 nan 0.000 0.469 61 T N 0.449 115.066 114.554 0.105 0.000 2.900 61 T HA 0.614 4.965 4.350 0.002 0.000 0.303 61 T C -1.916 172.877 174.700 0.155 0.000 1.142 61 T CA -0.598 61.557 62.100 0.092 0.000 1.007 61 T CB 1.668 70.565 68.868 0.049 0.000 1.156 61 T HN 0.010 nan 8.240 nan 0.000 0.490 62 V N 3.968 123.952 119.914 0.117 0.000 2.384 62 V HA 0.577 4.697 4.120 0.002 0.000 0.287 62 V C -0.456 175.748 176.094 0.183 0.000 1.020 62 V CA -0.594 61.796 62.300 0.150 0.000 0.850 62 V CB 1.604 33.514 31.823 0.145 0.000 0.987 62 V HN 0.746 nan 8.190 nan 0.000 0.436 63 V N 7.616 127.644 119.914 0.190 0.000 2.325 63 V HA 0.349 4.470 4.120 0.002 0.000 0.280 63 V C -2.325 173.846 176.094 0.128 0.000 1.016 63 V CA -1.866 60.542 62.300 0.180 0.000 0.818 63 V CB 1.471 33.439 31.823 0.242 0.000 1.019 63 V HN 0.707 nan 8.190 nan 0.000 0.434 64 P HA 0.086 nan 4.420 nan 0.000 0.268 64 P C 1.010 178.335 177.300 0.042 0.000 1.208 64 P CA 0.092 63.220 63.100 0.046 0.000 0.777 64 P CB 0.658 32.367 31.700 0.016 0.000 0.875 65 S N 1.279 116.990 115.700 0.018 0.000 2.461 65 S HA -0.017 4.454 4.470 0.002 0.000 0.228 65 S C 0.622 175.230 174.600 0.014 0.000 1.005 65 S CA 0.274 58.485 58.200 0.018 0.000 0.942 65 S CB -0.412 62.792 63.200 0.007 0.000 0.776 65 S HN 0.579 nan 8.310 nan 0.000 0.514 66 R N -0.192 120.312 120.500 0.005 0.000 2.799 66 R HA 0.759 5.100 4.340 0.002 0.000 0.270 66 R C -3.618 172.682 176.300 0.001 0.000 1.010 66 R CA -2.079 54.024 56.100 0.004 0.000 0.916 66 R CB -0.867 29.431 30.300 -0.003 0.000 1.228 66 R HN -0.122 nan 8.270 nan 0.000 0.469 67 P HA 0.082 nan 4.420 nan 0.000 0.267 67 P C -0.851 176.443 177.300 -0.011 0.000 1.200 67 P CA -0.493 62.614 63.100 0.010 0.000 0.772 67 P CB 0.589 32.296 31.700 0.012 0.000 0.855 68 V N 0.308 120.215 119.914 -0.012 0.000 2.735 68 V HA 0.633 4.754 4.120 0.002 0.000 0.310 68 V C -0.129 175.958 176.094 -0.012 0.000 1.061 68 V CA -1.342 60.930 62.300 -0.047 0.000 0.913 68 V CB 1.954 33.687 31.823 -0.150 0.000 1.005 68 V HN 0.570 nan 8.190 nan 0.000 0.428 69 R N 3.439 123.930 120.500 -0.016 0.000 2.340 69 R HA 0.490 4.831 4.340 0.002 0.000 0.300 69 R C 0.072 176.378 176.300 0.010 0.000 1.069 69 R CA -0.508 55.593 56.100 0.003 0.000 0.984 69 R CB 0.995 31.295 30.300 -0.000 0.000 1.003 69 R HN 0.659 nan 8.270 nan 0.000 0.459 70 L N 2.430 123.673 121.223 0.034 0.000 2.012 70 L HA -0.028 4.313 4.340 0.002 0.000 0.210 70 L C -1.058 175.838 176.870 0.044 0.000 1.073 70 L CA 1.055 55.929 54.840 0.057 0.000 0.748 70 L CB -1.571 40.523 42.059 0.058 0.000 0.891 70 L HN 0.646 nan 8.230 nan 0.000 0.431 71 P HA -0.024 nan 4.420 nan 0.000 0.258 71 P C 0.373 177.684 177.300 0.019 0.000 1.172 71 P CA 0.455 63.569 63.100 0.024 0.000 0.762 71 P CB 0.446 32.156 31.700 0.016 0.000 0.764 72 S N 0.000 115.716 115.700 0.027 0.000 2.498 72 S HA 0.000 4.471 4.470 0.002 0.000 0.327 72 S CA 0.000 58.215 58.200 0.026 0.000 1.107 72 S CB 0.000 63.226 63.200 0.043 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517