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_F DATA FIRST_RESID 2 DATA SEQUENCE SKGHSLQDPY LNTLRKERVP VSIYLVNGIK LQGQIESFDQ FVILLKNTVS DATA SEQUENCE QMVYKAAIST VVPSRPVRLP S 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 2 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.595 174.600 -0.008 0.000 0.000 2 S CA 0.000 58.197 58.200 -0.005 0.000 0.000 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.000 3 K N 1.582 121.977 120.400 -0.008 0.000 2.316 3 K HA 0.615 4.936 4.320 0.001 0.000 0.251 3 K C 0.596 177.177 176.600 -0.031 0.000 0.934 3 K CA 0.006 56.281 56.287 -0.020 0.000 0.802 3 K CB 1.949 34.436 32.500 -0.021 0.000 1.171 3 K HN 0.267 nan 8.250 nan 0.000 0.426 4 G N 1.938 110.698 108.800 -0.067 0.000 2.578 4 G HA2 -0.330 3.631 3.960 0.001 0.000 0.275 4 G HA3 -0.330 3.631 3.960 0.001 0.000 0.275 4 G C 0.066 174.926 174.900 -0.067 0.000 1.271 4 G CA 0.368 45.379 45.100 -0.148 0.000 0.941 4 G HN 0.994 nan 8.290 nan 0.000 0.564 5 H N -0.872 118.198 119.070 0.000 0.000 2.605 5 H HA 0.562 5.119 4.556 0.001 0.000 0.308 5 H C 1.993 177.328 175.328 0.012 0.000 1.080 5 H CA 0.570 56.620 56.048 0.003 0.000 1.119 5 H CB 0.221 29.992 29.762 0.015 0.000 1.479 5 H HN 0.328 nan 8.280 nan 0.000 0.537 6 S N 0.862 116.672 115.700 0.183 0.000 2.420 6 S HA -0.145 4.326 4.470 0.001 0.000 0.237 6 S C 1.776 176.428 174.600 0.087 0.000 1.023 6 S CA 1.310 59.587 58.200 0.129 0.000 0.991 6 S CB -0.047 63.193 63.200 0.067 0.000 0.792 6 S HN 0.530 nan 8.310 nan 0.000 0.488 7 L N 0.731 121.993 121.223 0.065 0.000 2.349 7 L HA 0.302 4.643 4.340 0.001 0.000 0.200 7 L C 2.159 179.049 176.870 0.033 0.000 1.064 7 L CA 1.450 56.312 54.840 0.036 0.000 0.821 7 L CB -1.104 40.951 42.059 -0.007 0.000 1.027 7 L HN 0.208 nan 8.230 nan 0.000 0.476 8 Q N -0.290 119.523 119.800 0.023 0.000 2.112 8 Q HA -0.256 4.085 4.340 0.001 0.000 0.206 8 Q C 1.524 177.485 176.000 -0.065 0.000 0.987 8 Q CA 2.401 58.192 55.803 -0.019 0.000 0.858 8 Q CB -0.033 28.702 28.738 -0.004 0.000 0.905 8 Q HN 0.573 nan 8.270 nan 0.000 0.420 9 D N -0.137 120.227 120.400 -0.059 0.000 2.084 9 D HA -0.091 4.550 4.640 0.001 0.000 0.196 9 D C -0.851 175.448 176.300 -0.002 0.000 0.985 9 D CA 1.241 55.192 54.000 -0.081 0.000 0.826 9 D CB -1.430 39.253 40.800 -0.196 0.000 0.978 9 D HN 0.339 nan 8.370 nan 0.000 0.456 10 P HA -0.156 nan 4.420 nan 0.000 0.215 10 P C 1.382 178.707 177.300 0.041 0.000 1.157 10 P CA 1.030 64.157 63.100 0.045 0.000 0.868 10 P CB -0.123 31.611 31.700 0.058 0.000 0.788 11 Y N 0.322 120.578 120.300 -0.074 0.000 2.053 11 Y HA -0.228 4.323 4.550 0.001 0.000 0.277 11 Y C 2.254 178.070 175.900 -0.139 0.000 1.159 11 Y CA 1.673 59.720 58.100 -0.089 0.000 1.125 11 Y CB -1.097 37.309 38.460 -0.090 0.000 0.969 11 Y HN -0.239 nan 8.280 nan 0.000 0.492 12 L N -0.112 121.052 121.223 -0.098 0.000 2.042 12 L HA -0.276 4.065 4.340 0.001 0.000 0.210 12 L C 2.253 178.982 176.870 -0.236 0.000 1.076 12 L CA 1.843 56.462 54.840 -0.368 0.000 0.749 12 L CB -0.724 40.736 42.059 -0.997 0.000 0.893 12 L HN 0.305 nan 8.230 nan 0.000 0.432 13 N N -0.662 118.003 118.700 -0.059 0.000 2.166 13 N HA -0.162 4.579 4.740 0.001 0.000 0.186 13 N C 1.648 177.170 175.510 0.021 0.000 1.019 13 N CA 1.756 54.891 53.050 0.142 0.000 0.856 13 N CB 0.050 38.636 38.487 0.164 0.000 0.993 13 N HN 0.165 nan 8.380 nan 0.000 0.426 14 T N 0.562 115.078 114.554 -0.063 0.000 2.701 14 T HA -0.048 4.303 4.350 0.001 0.000 0.263 14 T C 1.875 176.497 174.700 -0.129 0.000 1.040 14 T CA 1.044 63.084 62.100 -0.101 0.000 1.147 14 T CB -0.370 68.407 68.868 -0.151 0.000 0.865 14 T HN 0.161 nan 8.240 nan 0.000 0.426 15 L N 0.601 121.700 121.223 -0.208 0.000 2.081 15 L HA -0.153 4.188 4.340 0.001 0.000 0.212 15 L C 2.832 179.654 176.870 -0.080 0.000 1.080 15 L CA 1.453 56.186 54.840 -0.177 0.000 0.754 15 L CB -0.536 41.391 42.059 -0.220 0.000 0.893 15 L HN 0.181 nan 8.230 nan 0.000 0.433 16 R N 0.667 121.147 120.500 -0.034 0.000 2.055 16 R HA -0.147 4.194 4.340 0.001 0.000 0.228 16 R C 2.374 178.677 176.300 0.004 0.000 1.143 16 R CA 1.352 57.464 56.100 0.019 0.000 0.945 16 R CB -0.062 30.299 30.300 0.102 0.000 0.841 16 R HN 0.201 nan 8.270 nan 0.000 0.429 17 K N 0.335 120.738 120.400 0.004 0.000 2.059 17 K HA -0.209 4.112 4.320 0.001 0.000 0.212 17 K C 1.696 178.286 176.600 -0.017 0.000 1.050 17 K CA 1.983 58.267 56.287 -0.005 0.000 0.927 17 K CB -0.108 32.388 32.500 -0.007 0.000 0.714 17 K HN 0.322 nan 8.250 nan 0.000 0.447 18 E N 0.283 120.464 120.200 -0.031 0.000 2.437 18 E HA 0.042 4.393 4.350 0.001 0.000 0.189 18 E C -0.712 175.869 176.600 -0.031 0.000 1.054 18 E CA -0.175 56.206 56.400 -0.033 0.000 0.874 18 E CB 0.166 29.841 29.700 -0.043 0.000 1.011 18 E HN 0.128 nan 8.360 nan 0.000 0.474 19 R N -0.456 120.029 120.500 -0.027 0.000 3.405 19 R HA -0.162 4.179 4.340 0.001 0.000 0.258 19 R C -0.590 175.693 176.300 -0.027 0.000 1.030 19 R CA 0.240 56.327 56.100 -0.022 0.000 0.691 19 R CB -2.380 27.911 30.300 -0.015 0.000 1.093 19 R HN -0.033 nan 8.270 nan 0.000 0.448 20 V N 1.186 121.076 119.914 -0.041 0.000 2.508 20 V HA 0.152 4.273 4.120 0.001 0.000 0.281 20 V C -1.480 174.594 176.094 -0.033 0.000 1.041 20 V CA -1.447 60.828 62.300 -0.043 0.000 1.016 20 V CB 0.932 32.713 31.823 -0.069 0.000 0.984 20 V HN 0.040 nan 8.190 nan 0.000 0.478 21 P HA 0.220 nan 4.420 nan 0.000 0.267 21 P C -0.567 176.725 177.300 -0.013 0.000 1.205 21 P CA 0.275 63.365 63.100 -0.016 0.000 0.765 21 P CB 0.716 32.409 31.700 -0.012 0.000 0.828 22 V N 0.407 120.314 119.914 -0.012 0.000 3.040 22 V HA 0.719 4.840 4.120 0.001 0.000 0.312 22 V C -0.586 175.502 176.094 -0.009 0.000 1.115 22 V CA -0.795 61.506 62.300 0.002 0.000 0.998 22 V CB 2.406 34.232 31.823 0.006 0.000 1.042 22 V HN 0.293 nan 8.190 nan 0.000 0.433 23 S N 3.114 118.818 115.700 0.007 0.000 2.451 23 S HA 0.731 5.202 4.470 0.001 0.000 0.301 23 S C -0.412 174.160 174.600 -0.047 0.000 1.116 23 S CA -0.405 57.753 58.200 -0.070 0.000 1.093 23 S CB 0.956 64.109 63.200 -0.079 0.000 1.017 23 S HN 0.677 nan 8.310 nan 0.000 0.482 24 I N 3.642 124.132 120.570 -0.135 0.000 2.390 24 I HA 0.280 4.450 4.170 0.001 0.000 0.283 24 I C -1.259 174.791 176.117 -0.112 0.000 1.016 24 I CA -0.580 60.696 61.300 -0.040 0.000 1.151 24 I CB 0.803 38.795 38.000 -0.013 0.000 1.293 24 I HN 0.591 nan 8.210 nan 0.000 0.458 25 Y N 6.403 126.715 120.300 0.019 0.000 2.365 25 Y HA 0.383 4.933 4.550 0.001 0.000 0.340 25 Y C 0.385 176.298 175.900 0.021 0.000 1.016 25 Y CA -0.287 57.824 58.100 0.018 0.000 1.196 25 Y CB 0.828 39.296 38.460 0.013 0.000 1.167 25 Y HN 0.354 nan 8.280 nan 0.000 0.509 26 L N 3.433 124.733 121.223 0.128 0.000 2.439 26 L HA 0.184 4.525 4.340 0.001 0.000 0.259 26 L C 1.512 178.440 176.870 0.097 0.000 1.129 26 L CA -0.669 54.227 54.840 0.094 0.000 0.803 26 L CB 0.782 42.878 42.059 0.062 0.000 1.161 26 L HN 0.615 nan 8.230 nan 0.000 0.462 27 V N -1.081 118.877 119.914 0.074 0.000 2.688 27 V HA -0.225 3.896 4.120 0.001 0.000 0.256 27 V C 1.544 177.669 176.094 0.051 0.000 1.084 27 V CA 1.876 64.211 62.300 0.058 0.000 1.103 27 V CB -1.151 30.699 31.823 0.045 0.000 0.688 27 V HN 1.050 nan 8.190 nan 0.000 0.480 28 N N 0.904 119.635 118.700 0.052 0.000 2.383 28 N HA 0.310 5.051 4.740 0.001 0.000 0.192 28 N C 1.382 176.923 175.510 0.053 0.000 1.141 28 N CA 0.922 53.998 53.050 0.043 0.000 0.851 28 N CB 0.475 38.983 38.487 0.035 0.000 0.976 28 N HN 0.803 nan 8.380 nan 0.000 0.465 29 G N -0.287 108.559 108.800 0.076 0.000 2.317 29 G HA2 -0.254 3.707 3.960 0.001 0.000 0.227 29 G HA3 -0.254 3.707 3.960 0.001 0.000 0.227 29 G C 0.028 175.001 174.900 0.121 0.000 1.042 29 G CA 0.080 45.242 45.100 0.103 0.000 0.623 29 G HN 0.252 nan 8.290 nan 0.000 0.509 30 I N 1.688 122.298 120.570 0.067 0.000 3.058 30 I HA 0.221 4.392 4.170 0.001 0.000 0.299 30 I C 0.789 176.891 176.117 -0.026 0.000 1.238 30 I CA 0.575 61.890 61.300 0.025 0.000 1.423 30 I CB 0.643 38.650 38.000 0.012 0.000 1.330 30 I HN 0.436 nan 8.210 nan 0.000 0.589 31 K N 6.306 126.637 120.400 -0.115 0.000 2.463 31 K HA 0.598 4.919 4.320 0.001 0.000 0.255 31 K C -1.587 174.882 176.600 -0.219 0.000 0.942 31 K CA -0.595 55.496 56.287 -0.326 0.000 0.814 31 K CB 1.139 33.364 32.500 -0.459 0.000 1.122 31 K HN 0.497 nan 8.250 nan 0.000 0.425 32 L N 3.413 124.511 121.223 -0.209 0.000 2.325 32 L HA 0.474 4.814 4.340 0.001 0.000 0.278 32 L C -0.273 176.517 176.870 -0.132 0.000 1.023 32 L CA -0.914 53.851 54.840 -0.124 0.000 0.811 32 L CB 1.943 43.960 42.059 -0.071 0.000 1.249 32 L HN 0.651 nan 8.230 nan 0.000 0.431 33 Q N 0.566 120.313 119.800 -0.087 0.000 2.413 33 Q HA 0.840 5.181 4.340 0.001 0.000 0.276 33 Q C -0.223 175.753 176.000 -0.040 0.000 1.099 33 Q CA -0.522 55.242 55.803 -0.067 0.000 0.814 33 Q CB 2.948 31.650 28.738 -0.061 0.000 1.379 33 Q HN 0.844 nan 8.270 nan 0.000 0.436 34 G N 0.525 109.308 108.800 -0.029 0.000 2.373 34 G HA2 0.073 4.034 3.960 0.001 0.000 0.250 34 G HA3 0.073 4.034 3.960 0.001 0.000 0.250 34 G C -1.807 173.083 174.900 -0.015 0.000 1.304 34 G CA -0.775 44.313 45.100 -0.020 0.000 0.948 34 G HN 0.412 nan 8.290 nan 0.000 0.474 35 Q N -0.414 119.380 119.800 -0.010 0.000 2.347 35 Q HA 0.555 4.896 4.340 0.001 0.000 0.271 35 Q C -0.500 175.501 176.000 0.001 0.000 1.064 35 Q CA -0.813 54.985 55.803 -0.009 0.000 0.800 35 Q CB 2.855 31.588 28.738 -0.009 0.000 1.304 35 Q HN 0.498 nan 8.270 nan 0.000 0.438 36 I N 2.798 123.369 120.570 0.003 0.000 2.574 36 I HA -0.094 4.077 4.170 0.001 0.000 0.291 36 I C 1.172 177.316 176.117 0.044 0.000 1.131 36 I CA 0.360 61.676 61.300 0.027 0.000 1.352 36 I CB 0.366 38.378 38.000 0.019 0.000 1.431 36 I HN 0.756 nan 8.210 nan 0.000 0.543 37 E N 4.581 124.806 120.200 0.042 0.000 2.122 37 E HA -0.050 4.301 4.350 0.001 0.000 0.190 37 E C 0.355 176.983 176.600 0.048 0.000 0.977 37 E CA 0.701 57.120 56.400 0.032 0.000 0.820 37 E CB 0.425 30.133 29.700 0.014 0.000 0.770 37 E HN 0.752 nan 8.360 nan 0.000 0.462 38 S N -2.059 113.688 115.700 0.079 0.000 2.655 38 S HA 0.593 5.064 4.470 0.001 0.000 0.266 38 S C -1.094 173.623 174.600 0.195 0.000 1.149 38 S CA -0.636 57.611 58.200 0.080 0.000 0.818 38 S CB 0.924 64.102 63.200 -0.038 0.000 1.130 38 S HN 0.354 nan 8.310 nan 0.000 0.476 39 F N -0.808 119.121 119.950 -0.035 0.000 2.744 39 F HA 0.846 5.374 4.527 0.001 0.000 0.311 39 F C -1.415 174.360 175.800 -0.041 0.000 1.144 39 F CA -0.655 57.323 58.000 -0.037 0.000 0.938 39 F CB 0.465 39.444 39.000 -0.035 0.000 1.292 39 F HN 0.843 nan 8.300 nan 0.000 0.444 40 D N -0.187 120.242 120.400 0.049 0.000 2.961 40 D HA 0.207 4.848 4.640 0.001 0.000 0.257 40 D C 0.582 176.914 176.300 0.053 0.000 1.211 40 D CA -0.089 53.881 54.000 -0.050 0.000 1.066 40 D CB 0.208 40.980 40.800 -0.047 0.000 1.291 40 D HN 0.715 nan 8.370 nan 0.000 0.629 41 Q N -1.461 118.259 119.800 -0.134 0.000 2.224 41 Q HA -0.029 4.311 4.340 0.001 0.000 0.203 41 Q C 0.739 176.432 176.000 -0.512 0.000 0.970 41 Q CA 1.497 57.056 55.803 -0.406 0.000 0.865 41 Q CB -0.075 28.177 28.738 -0.809 0.000 0.922 41 Q HN 0.480 nan 8.270 nan 0.000 0.445 42 F N -1.348 118.668 119.950 0.110 0.000 2.711 42 F HA 0.188 4.716 4.527 0.001 0.000 0.296 42 F C 0.501 176.338 175.800 0.061 0.000 1.096 42 F CA -0.360 57.708 58.000 0.114 0.000 1.280 42 F CB 0.764 39.847 39.000 0.139 0.000 1.060 42 F HN -0.083 nan 8.300 nan 0.000 0.608 43 V N -1.353 118.648 119.914 0.145 0.000 3.102 43 V HA 0.678 4.799 4.120 0.001 0.000 0.312 43 V C -0.821 175.307 176.094 0.056 0.000 1.135 43 V CA -1.319 60.971 62.300 -0.016 0.000 1.022 43 V CB 2.866 34.555 31.823 -0.223 0.000 1.056 43 V HN -0.004 nan 8.190 nan 0.000 0.436 44 I N 2.200 122.783 120.570 0.020 0.000 2.498 44 I HA 0.441 4.612 4.170 0.001 0.000 0.290 44 I C -1.171 174.961 176.117 0.025 0.000 1.032 44 I CA -0.732 60.611 61.300 0.072 0.000 1.073 44 I CB 2.030 40.062 38.000 0.053 0.000 1.251 44 I HN 0.623 nan 8.210 nan 0.000 0.426 45 L N 7.401 128.650 121.223 0.043 0.000 2.260 45 L HA 0.395 4.736 4.340 0.001 0.000 0.289 45 L C -0.915 175.967 176.870 0.020 0.000 1.057 45 L CA -0.176 54.673 54.840 0.015 0.000 0.811 45 L CB 0.949 43.014 42.059 0.010 0.000 1.184 45 L HN 0.476 nan 8.230 nan 0.000 0.429 46 L N 6.022 127.249 121.223 0.006 0.000 2.287 46 L HA 0.368 4.709 4.340 0.001 0.000 0.280 46 L C -0.001 176.869 176.870 -0.001 0.000 1.055 46 L CA -0.078 54.764 54.840 0.003 0.000 0.863 46 L CB 0.357 42.414 42.059 -0.003 0.000 1.245 46 L HN 0.602 nan 8.230 nan 0.000 0.432 47 K N 5.069 125.469 120.400 0.000 0.000 2.378 47 K HA 0.123 4.444 4.320 0.001 0.000 0.288 47 K C -0.382 176.214 176.600 -0.006 0.000 1.057 47 K CA 0.195 56.480 56.287 -0.003 0.000 0.971 47 K CB 0.310 32.809 32.500 -0.001 0.000 0.975 47 K HN 0.882 nan 8.250 nan 0.000 0.475 48 N N 1.712 120.408 118.700 -0.007 0.000 3.614 48 N HA 0.113 4.854 4.740 0.001 0.000 0.341 48 N C -1.178 174.328 175.510 -0.007 0.000 1.567 48 N CA -0.503 52.542 53.050 -0.009 0.000 0.641 48 N CB 1.763 40.243 38.487 -0.012 0.000 2.734 48 N HN 0.380 nan 8.380 nan 0.000 0.604 49 T N 1.601 116.151 114.554 -0.007 0.000 3.336 49 T HA 0.488 4.838 4.350 0.001 0.000 0.384 49 T C -0.077 174.621 174.700 -0.004 0.000 1.704 49 T CA -0.479 61.617 62.100 -0.005 0.000 1.334 49 T CB -1.107 67.758 68.868 -0.005 0.000 1.131 49 T HN 0.361 nan 8.240 nan 0.000 0.684 50 V N 0.942 120.854 119.914 -0.004 0.000 5.412 50 V HA 0.738 4.859 4.120 0.001 0.000 0.289 50 V C 0.553 176.645 176.094 -0.004 0.000 1.523 50 V CA -0.934 61.363 62.300 -0.004 0.000 0.771 50 V CB 0.620 32.441 31.823 -0.003 0.000 1.379 50 V HN 0.405 nan 8.190 nan 0.000 0.431 51 S N 0.874 116.572 115.700 -0.003 0.000 2.549 51 S HA 0.425 4.896 4.470 0.001 0.000 0.279 51 S C -0.372 174.226 174.600 -0.003 0.000 1.321 51 S CA -0.019 58.179 58.200 -0.003 0.000 1.054 51 S CB 0.116 63.314 63.200 -0.004 0.000 0.899 51 S HN 0.687 nan 8.310 nan 0.000 0.497 52 Q N 2.421 122.218 119.800 -0.004 0.000 2.305 52 Q HA 0.463 4.804 4.340 0.001 0.000 0.271 52 Q C -1.284 174.709 176.000 -0.013 0.000 1.046 52 Q CA -0.390 55.411 55.803 -0.004 0.000 0.798 52 Q CB 1.529 30.266 28.738 -0.001 0.000 1.286 52 Q HN 0.697 nan 8.270 nan 0.000 0.435 53 M N 4.457 124.043 119.600 -0.023 0.000 2.108 53 M HA 0.392 4.872 4.480 0.001 0.000 0.354 53 M C -1.493 174.759 176.300 -0.079 0.000 1.229 53 M CA -0.535 54.724 55.300 -0.068 0.000 1.081 53 M CB 0.779 33.314 32.600 -0.108 0.000 1.606 53 M HN 0.390 nan 8.290 nan 0.000 0.467 54 V N 6.030 125.895 119.914 -0.081 0.000 2.417 54 V HA 0.298 4.419 4.120 0.001 0.000 0.291 54 V C -0.909 175.141 176.094 -0.072 0.000 1.024 54 V CA -0.733 61.553 62.300 -0.024 0.000 0.861 54 V CB 1.061 32.895 31.823 0.019 0.000 0.985 54 V HN 0.662 nan 8.190 nan 0.000 0.436 55 Y N 3.412 123.751 120.300 0.065 0.000 2.465 55 Y HA 0.150 4.701 4.550 0.001 0.000 0.331 55 Y C 1.626 177.577 175.900 0.085 0.000 1.102 55 Y CA 0.044 58.196 58.100 0.086 0.000 1.358 55 Y CB 0.756 39.258 38.460 0.070 0.000 1.213 55 Y HN 0.595 nan 8.280 nan 0.000 0.525 56 K N 2.496 123.029 120.400 0.221 0.000 2.152 56 K HA -0.202 4.118 4.320 0.001 0.000 0.206 56 K C 2.016 178.710 176.600 0.157 0.000 1.048 56 K CA 1.229 57.610 56.287 0.156 0.000 0.933 56 K CB -0.114 32.468 32.500 0.137 0.000 0.721 56 K HN 0.816 nan 8.250 nan 0.000 0.447 57 A N 1.094 124.035 122.820 0.202 0.000 2.125 57 A HA -0.071 4.250 4.320 0.001 0.000 0.219 57 A C 2.066 179.714 177.584 0.107 0.000 1.156 57 A CA 1.706 53.828 52.037 0.141 0.000 0.671 57 A CB -0.349 18.728 19.000 0.129 0.000 0.794 57 A HN 0.327 nan 8.150 nan 0.000 0.459 58 A N -1.064 121.834 122.820 0.131 0.000 2.348 58 A HA 0.498 4.819 4.320 0.001 0.000 0.224 58 A C 0.590 178.228 177.584 0.089 0.000 1.227 58 A CA -0.232 51.865 52.037 0.100 0.000 0.885 58 A CB -0.072 18.997 19.000 0.115 0.000 0.933 58 A HN 0.386 nan 8.150 nan 0.000 0.506 59 I N 0.832 121.456 120.570 0.090 0.000 2.385 59 I HA 0.140 4.311 4.170 0.001 0.000 0.294 59 I C 1.567 177.725 176.117 0.069 0.000 0.988 59 I CA -0.055 61.293 61.300 0.080 0.000 1.265 59 I CB 1.994 40.037 38.000 0.072 0.000 1.388 59 I HN 0.317 nan 8.210 nan 0.000 0.480 60 S N 2.673 118.420 115.700 0.078 0.000 2.452 60 S HA 0.098 4.569 4.470 0.001 0.000 0.225 60 S C 0.750 175.379 174.600 0.049 0.000 1.057 60 S CA 0.126 58.361 58.200 0.058 0.000 0.949 60 S CB 0.498 63.731 63.200 0.056 0.000 0.836 60 S HN 0.680 nan 8.310 nan 0.000 0.518 61 T N 0.665 115.273 114.554 0.090 0.000 2.932 61 T HA 0.584 4.935 4.350 0.001 0.000 0.318 61 T C -2.124 172.660 174.700 0.139 0.000 1.265 61 T CA -0.545 61.600 62.100 0.076 0.000 1.036 61 T CB 1.896 70.782 68.868 0.030 0.000 1.209 61 T HN 0.112 nan 8.240 nan 0.000 0.484 62 V N 4.163 124.140 119.914 0.105 0.000 2.409 62 V HA 0.601 4.722 4.120 0.001 0.000 0.291 62 V C -0.436 175.760 176.094 0.170 0.000 1.020 62 V CA -0.659 61.725 62.300 0.140 0.000 0.848 62 V CB 1.596 33.499 31.823 0.133 0.000 0.990 62 V HN 0.742 nan 8.190 nan 0.000 0.430 63 V N 7.256 127.279 119.914 0.183 0.000 2.349 63 V HA 0.377 4.498 4.120 0.001 0.000 0.284 63 V C -2.359 173.809 176.094 0.123 0.000 1.014 63 V CA -1.880 60.520 62.300 0.167 0.000 0.826 63 V CB 1.564 33.511 31.823 0.208 0.000 1.009 63 V HN 0.696 nan 8.190 nan 0.000 0.431 64 P HA 0.141 nan 4.420 nan 0.000 0.269 64 P C 0.951 178.275 177.300 0.040 0.000 1.215 64 P CA -0.067 63.058 63.100 0.042 0.000 0.780 64 P CB 0.717 32.420 31.700 0.004 0.000 0.898 65 S N 1.077 116.788 115.700 0.019 0.000 2.461 65 S HA -0.013 4.458 4.470 0.001 0.000 0.228 65 S C 0.623 175.232 174.600 0.015 0.000 1.005 65 S CA 0.284 58.496 58.200 0.020 0.000 0.942 65 S CB -0.434 62.772 63.200 0.010 0.000 0.776 65 S HN 0.550 nan 8.310 nan 0.000 0.514 66 R N 0.170 120.674 120.500 0.005 0.000 2.808 66 R HA 0.765 5.106 4.340 0.001 0.000 0.272 66 R C -3.661 172.639 176.300 -0.000 0.000 0.995 66 R CA -2.174 53.927 56.100 0.003 0.000 0.917 66 R CB -0.979 29.319 30.300 -0.004 0.000 1.217 66 R HN -0.120 nan 8.270 nan 0.000 0.471 67 P HA 0.108 nan 4.420 nan 0.000 0.266 67 P C -0.952 176.342 177.300 -0.009 0.000 1.195 67 P CA -0.395 62.710 63.100 0.008 0.000 0.768 67 P CB 0.605 32.311 31.700 0.010 0.000 0.838 68 V N 4.043 123.951 119.914 -0.009 0.000 2.483 68 V HA 0.356 4.477 4.120 0.001 0.000 0.297 68 V C 0.369 176.453 176.094 -0.018 0.000 1.027 68 V CA -0.720 61.551 62.300 -0.048 0.000 0.855 68 V CB 1.529 33.267 31.823 -0.142 0.000 0.995 68 V HN 0.554 nan 8.190 nan 0.000 0.424 69 R N 5.309 125.797 120.500 -0.020 0.000 2.404 69 R HA 0.791 5.132 4.340 0.001 0.000 0.291 69 R C -1.367 174.931 176.300 -0.003 0.000 1.025 69 R CA -0.641 55.459 56.100 0.000 0.000 0.991 69 R CB 1.164 31.464 30.300 -0.000 0.000 1.053 69 R HN 0.545 nan 8.270 nan 0.000 0.479 70 L N 3.219 124.456 121.223 0.022 0.000 2.317 70 L HA 0.460 4.801 4.340 0.001 0.000 0.281 70 L C -1.941 174.942 176.870 0.022 0.000 1.024 70 L CA -2.578 52.279 54.840 0.029 0.000 0.810 70 L CB 1.775 43.877 42.059 0.071 0.000 1.240 70 L HN 0.573 nan 8.230 nan 0.000 0.427 71 P HA -0.006 nan 4.420 nan 0.000 0.261 71 P C 0.164 177.475 177.300 0.018 0.000 1.173 71 P CA 0.526 63.634 63.100 0.014 0.000 0.760 71 P CB 0.650 32.359 31.700 0.014 0.000 0.783 72 S N 0.000 115.708 115.700 0.014 0.000 0.000 72 S HA 0.000 4.471 4.470 0.001 0.000 0.000 72 S CA 0.000 58.209 58.200 0.014 0.000 0.000 72 S CB 0.000 63.208 63.200 0.014 0.000 0.000 72 S HN 0.000 nan 8.310 nan 0.000 0.000