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 1tbe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.216 176.300 -0.140 0.000 0.000 1 M CA 0.000 55.241 55.300 -0.099 0.000 0.000 1 M CB 0.000 32.540 32.600 -0.099 0.000 0.000 2 Q N 3.651 123.333 119.800 -0.196 0.000 2.333 2 Q HA 0.717 5.057 4.340 0.000 0.000 0.268 2 Q C -1.252 174.455 176.000 -0.487 0.000 1.007 2 Q CA -0.544 55.068 55.803 -0.319 0.000 0.810 2 Q CB 2.492 31.043 28.738 -0.311 0.000 1.264 2 Q HN 0.648 nan 8.270 nan 0.000 0.452 3 I N -1.710 118.558 120.570 -0.502 0.000 2.846 3 I HA 0.656 4.826 4.170 0.000 0.000 0.307 3 I C -1.107 174.663 176.117 -0.578 0.000 1.053 3 I CA -1.041 59.968 61.300 -0.484 0.000 1.050 3 I CB 1.514 39.361 38.000 -0.255 0.000 1.239 3 I HN 0.212 nan 8.210 nan 0.000 0.439 4 F N 3.097 123.011 119.950 -0.061 0.000 2.469 4 F HA 0.684 5.211 4.527 -0.000 0.000 0.332 4 F C -0.182 175.561 175.800 -0.094 0.000 1.103 4 F CA -0.993 56.968 58.000 -0.065 0.000 0.979 4 F CB 2.122 41.089 39.000 -0.055 0.000 1.137 4 F HN 0.125 nan 8.300 nan 0.000 0.463 5 V N 3.327 123.300 119.914 0.098 0.000 2.349 5 V HA 0.306 4.426 4.120 0.000 0.000 0.284 5 V C -0.239 175.850 176.094 -0.009 0.000 1.014 5 V CA -1.134 61.165 62.300 -0.001 0.000 0.826 5 V CB 1.346 33.165 31.823 -0.006 0.000 1.009 5 V HN 0.676 nan 8.190 nan 0.000 0.431 6 K N 3.195 123.541 120.400 -0.090 0.000 2.172 6 K HA 0.493 4.813 4.320 0.000 0.000 0.276 6 K C 0.220 176.826 176.600 0.009 0.000 1.013 6 K CA -0.296 55.960 56.287 -0.053 0.000 0.913 6 K CB 1.313 33.758 32.500 -0.092 0.000 1.055 6 K HN 0.758 nan 8.250 nan 0.000 0.461 7 T N 2.812 117.387 114.554 0.034 0.000 2.743 7 T HA 0.109 4.459 4.350 0.000 0.000 0.293 7 T C 1.366 176.110 174.700 0.074 0.000 0.945 7 T CA -0.762 61.367 62.100 0.049 0.000 1.030 7 T CB 0.894 69.782 68.868 0.032 0.000 0.912 7 T HN 0.696 nan 8.240 nan 0.000 0.483 8 L N 4.082 125.364 121.223 0.099 0.000 2.186 8 L HA -0.160 4.180 4.340 0.000 0.000 0.221 8 L C 2.321 179.227 176.870 0.059 0.000 1.087 8 L CA 2.478 57.373 54.840 0.092 0.000 0.794 8 L CB -0.747 41.346 42.059 0.057 0.000 0.893 8 L HN 1.013 nan 8.230 nan 0.000 0.442 9 T N -2.748 111.832 114.554 0.044 0.000 4.029 9 T HA 0.486 4.836 4.350 0.000 0.000 0.226 9 T C 1.109 175.825 174.700 0.027 0.000 0.838 9 T CA 0.167 62.285 62.100 0.029 0.000 0.907 9 T CB -0.563 68.318 68.868 0.023 0.000 1.296 9 T HN 0.697 nan 8.240 nan 0.000 0.711 10 G N 1.886 110.705 108.800 0.032 0.000 4.794 10 G HA2 -0.232 3.728 3.960 0.000 0.000 0.275 10 G HA3 -0.232 3.728 3.960 0.000 0.000 0.275 10 G C -0.085 174.826 174.900 0.019 0.000 1.648 10 G CA -0.454 44.661 45.100 0.024 0.000 1.154 10 G HN 0.676 nan 8.290 nan 0.000 0.680 11 K N 2.039 122.446 120.400 0.012 0.000 2.382 11 K HA 0.429 4.749 4.320 0.000 0.000 0.275 11 K C -0.387 176.216 176.600 0.004 0.000 1.009 11 K CA 0.631 56.920 56.287 0.003 0.000 0.970 11 K CB 0.626 33.129 32.500 0.004 0.000 0.934 11 K HN 0.390 nan 8.250 nan 0.000 0.479 12 T N 3.771 118.320 114.554 -0.008 0.000 2.767 12 T HA 0.368 4.718 4.350 0.000 0.000 0.284 12 T C 0.521 175.247 174.700 0.043 0.000 0.973 12 T CA -0.713 61.388 62.100 0.001 0.000 0.996 12 T CB 0.342 69.168 68.868 -0.070 0.000 0.927 12 T HN 0.497 nan 8.240 nan 0.000 0.456 13 I N 0.090 120.708 120.570 0.080 0.000 3.204 13 I HA 0.794 4.964 4.170 0.000 0.000 0.313 13 I C -0.398 175.834 176.117 0.192 0.000 1.082 13 I CA -0.780 60.577 61.300 0.095 0.000 1.033 13 I CB 1.874 39.904 38.000 0.051 0.000 1.304 13 I HN 0.326 nan 8.210 nan 0.000 0.536 14 T N 3.402 118.048 114.554 0.153 0.000 2.887 14 T HA 0.693 5.043 4.350 0.000 0.000 0.288 14 T C -0.544 174.148 174.700 -0.014 0.000 1.021 14 T CA -0.551 61.613 62.100 0.105 0.000 1.000 14 T CB 1.721 70.681 68.868 0.153 0.000 1.034 14 T HN 0.415 nan 8.240 nan 0.000 0.467 15 L N 1.966 123.128 121.223 -0.102 0.000 2.464 15 L HA 0.545 4.885 4.340 0.000 0.000 0.266 15 L C -0.737 176.051 176.870 -0.138 0.000 0.965 15 L CA -1.023 53.762 54.840 -0.093 0.000 0.833 15 L CB 2.360 44.373 42.059 -0.077 0.000 1.296 15 L HN 0.508 nan 8.230 nan 0.000 0.405 16 E N 2.917 123.060 120.200 -0.096 0.000 2.081 16 E HA 0.516 4.866 4.350 0.000 0.000 0.281 16 E C -0.948 175.604 176.600 -0.080 0.000 0.986 16 E CA -0.406 55.938 56.400 -0.094 0.000 0.796 16 E CB 1.252 30.915 29.700 -0.063 0.000 1.085 16 E HN 0.377 nan 8.360 nan 0.000 0.398 17 V N 0.686 120.545 119.914 -0.092 0.000 3.126 17 V HA 0.645 4.765 4.120 0.000 0.000 0.314 17 V C -0.204 175.850 176.094 -0.067 0.000 1.138 17 V CA -1.036 61.219 62.300 -0.075 0.000 1.034 17 V CB 1.904 33.676 31.823 -0.086 0.000 1.075 17 V HN 0.578 nan 8.190 nan 0.000 0.442 18 E N 1.420 121.588 120.200 -0.053 0.000 2.214 18 E HA 0.384 4.734 4.350 0.000 0.000 0.274 18 E C -2.186 174.386 176.600 -0.047 0.000 0.977 18 E CA -1.810 54.563 56.400 -0.045 0.000 0.827 18 E CB 2.098 31.777 29.700 -0.035 0.000 1.130 18 E HN 0.482 nan 8.360 nan 0.000 0.394 19 P HA -0.168 nan 4.420 nan 0.000 0.217 19 P C 1.042 178.320 177.300 -0.037 0.000 1.150 19 P CA 1.226 64.300 63.100 -0.043 0.000 0.832 19 P CB 0.184 31.862 31.700 -0.037 0.000 0.787 20 S N -2.214 113.467 115.700 -0.032 0.000 2.607 20 S HA 0.002 4.472 4.470 0.000 0.000 0.224 20 S C 0.534 175.119 174.600 -0.025 0.000 0.969 20 S CA 0.069 58.252 58.200 -0.029 0.000 0.927 20 S CB -0.999 62.186 63.200 -0.025 0.000 0.772 20 S HN 0.039 nan 8.310 nan 0.000 0.533 21 D N 3.995 124.380 120.400 -0.025 0.000 2.371 21 D HA 0.199 4.839 4.640 0.000 0.000 0.256 21 D C 0.527 176.822 176.300 -0.008 0.000 1.193 21 D CA 0.412 54.400 54.000 -0.020 0.000 0.881 21 D CB 1.139 41.923 40.800 -0.027 0.000 1.143 21 D HN 0.445 nan 8.370 nan 0.000 0.473 22 T N 0.288 114.840 114.554 -0.002 0.000 2.918 22 T HA 0.106 4.456 4.350 0.000 0.000 0.302 22 T C 1.753 176.469 174.700 0.027 0.000 1.045 22 T CA -0.730 61.378 62.100 0.013 0.000 1.114 22 T CB 0.801 69.675 68.868 0.009 0.000 0.965 22 T HN 0.133 nan 8.240 nan 0.000 0.540 23 I N 1.466 122.072 120.570 0.059 0.000 2.248 23 I HA -0.157 4.013 4.170 0.000 0.000 0.248 23 I C 2.658 178.794 176.117 0.032 0.000 1.107 23 I CA 1.688 63.022 61.300 0.057 0.000 1.373 23 I CB -0.696 37.364 38.000 0.100 0.000 1.055 23 I HN 0.989 nan 8.210 nan 0.000 0.418 24 E N 0.296 120.515 120.200 0.031 0.000 2.130 24 E HA -0.336 4.014 4.350 0.000 0.000 0.196 24 E C 1.993 178.599 176.600 0.011 0.000 0.998 24 E CA 1.810 58.222 56.400 0.021 0.000 0.806 24 E CB -0.169 29.542 29.700 0.019 0.000 0.738 24 E HN 0.544 nan 8.360 nan 0.000 0.459 25 N N -0.335 118.370 118.700 0.008 0.000 2.251 25 N HA -0.104 4.636 4.740 0.000 0.000 0.181 25 N C 1.638 177.146 175.510 -0.004 0.000 1.019 25 N CA 1.373 54.423 53.050 0.000 0.000 0.862 25 N CB -0.011 38.474 38.487 -0.004 0.000 0.992 25 N HN 0.057 nan 8.380 nan 0.000 0.429 26 V N 0.661 120.572 119.914 -0.004 0.000 2.759 26 V HA -0.073 4.047 4.120 0.000 0.000 0.256 26 V C 2.174 178.264 176.094 -0.007 0.000 1.080 26 V CA 1.221 63.513 62.300 -0.013 0.000 1.101 26 V CB -0.504 31.306 31.823 -0.021 0.000 0.698 26 V HN 0.319 nan 8.190 nan 0.000 0.477 27 K N 0.548 120.949 120.400 0.001 0.000 2.062 27 K HA -0.014 4.306 4.320 0.000 0.000 0.205 27 K C 2.259 178.860 176.600 0.002 0.000 1.051 27 K CA 1.298 57.588 56.287 0.004 0.000 0.941 27 K CB -0.319 32.187 32.500 0.010 0.000 0.719 27 K HN 0.456 nan 8.250 nan 0.000 0.440 28 A N 1.159 123.980 122.820 0.001 0.000 2.121 28 A HA -0.145 4.175 4.320 0.000 0.000 0.218 28 A C 1.857 179.440 177.584 -0.002 0.000 1.154 28 A CA 1.312 53.349 52.037 0.000 0.000 0.679 28 A CB -0.143 18.857 19.000 -0.000 0.000 0.795 28 A HN 0.154 nan 8.150 nan 0.000 0.458 29 K N -0.653 119.743 120.400 -0.005 0.000 2.166 29 K HA 0.218 4.538 4.320 0.000 0.000 0.201 29 K C 1.515 178.112 176.600 -0.006 0.000 1.052 29 K CA 0.710 56.991 56.287 -0.009 0.000 0.969 29 K CB -0.086 32.405 32.500 -0.016 0.000 0.761 29 K HN 0.487 nan 8.250 nan 0.000 0.459 30 I N 0.843 121.410 120.570 -0.004 0.000 2.761 30 I HA -0.195 3.975 4.170 0.000 0.000 0.261 30 I C 2.503 178.622 176.117 0.003 0.000 1.198 30 I CA 0.697 61.997 61.300 -0.000 0.000 1.482 30 I CB -0.050 37.951 38.000 0.002 0.000 1.100 30 I HN 0.311 nan 8.210 nan 0.000 0.445 31 Q N 1.382 121.183 119.800 0.002 0.000 1.965 31 Q HA -0.236 4.104 4.340 0.000 0.000 0.200 31 Q C 1.684 177.685 176.000 0.003 0.000 0.981 31 Q CA 2.080 57.886 55.803 0.004 0.000 0.834 31 Q CB 0.073 28.813 28.738 0.004 0.000 0.900 31 Q HN 0.385 nan 8.270 nan 0.000 0.426 32 D N 0.547 120.948 120.400 0.001 0.000 2.149 32 D HA -0.209 4.431 4.640 0.000 0.000 0.194 32 D C 1.742 178.044 176.300 0.002 0.000 1.001 32 D CA 1.385 55.386 54.000 0.001 0.000 0.849 32 D CB -0.151 40.649 40.800 -0.001 0.000 0.939 32 D HN 0.264 nan 8.370 nan 0.000 0.449 33 K N 0.206 120.608 120.400 0.003 0.000 2.243 33 K HA 0.019 4.339 4.320 0.000 0.000 0.201 33 K C 1.542 178.146 176.600 0.007 0.000 1.051 33 K CA 0.663 56.953 56.287 0.005 0.000 0.970 33 K CB 0.287 32.791 32.500 0.006 0.000 0.755 33 K HN 0.241 nan 8.250 nan 0.000 0.465 34 E N -0.902 119.302 120.200 0.007 0.000 2.514 34 E HA 0.115 4.465 4.350 0.000 0.000 0.215 34 E C 0.928 177.533 176.600 0.008 0.000 0.946 34 E CA 0.506 56.911 56.400 0.008 0.000 1.038 34 E CB 1.021 30.727 29.700 0.010 0.000 1.069 34 E HN 0.356 nan 8.360 nan 0.000 0.503 35 G N 2.191 110.994 108.800 0.006 0.000 2.184 35 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 35 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 35 G C 0.443 175.347 174.900 0.006 0.000 0.975 35 G CA 0.465 45.568 45.100 0.006 0.000 0.642 35 G HN 0.273 nan 8.290 nan 0.000 0.536 36 I N 3.368 123.943 120.570 0.008 0.000 2.416 36 I HA 0.271 4.441 4.170 0.000 0.000 0.288 36 I C -1.411 174.711 176.117 0.008 0.000 1.051 36 I CA -2.166 59.139 61.300 0.008 0.000 1.375 36 I CB 1.011 39.017 38.000 0.010 0.000 1.407 36 I HN -0.057 nan 8.210 nan 0.000 0.516 37 P HA 0.132 nan 4.420 nan 0.000 0.271 37 P C -2.333 174.972 177.300 0.008 0.000 1.218 37 P CA -1.352 61.752 63.100 0.007 0.000 0.780 37 P CB 0.343 32.047 31.700 0.006 0.000 0.901 38 P HA -0.219 nan 4.420 nan 0.000 0.215 38 P C 0.969 178.275 177.300 0.011 0.000 1.157 38 P CA 1.855 64.961 63.100 0.010 0.000 0.874 38 P CB -0.348 31.357 31.700 0.009 0.000 0.790 39 D N -1.232 119.174 120.400 0.010 0.000 2.384 39 D HA -0.170 4.470 4.640 0.000 0.000 0.222 39 D C 1.534 177.841 176.300 0.011 0.000 0.976 39 D CA 0.995 55.001 54.000 0.011 0.000 0.915 39 D CB -1.083 39.722 40.800 0.010 0.000 0.896 39 D HN 0.246 nan 8.370 nan 0.000 0.523 40 Q N -0.354 119.452 119.800 0.010 0.000 2.282 40 Q HA 0.061 4.401 4.340 0.000 0.000 0.206 40 Q C 0.269 176.276 176.000 0.012 0.000 0.878 40 Q CA -0.034 55.775 55.803 0.010 0.000 0.944 40 Q CB 0.548 29.292 28.738 0.009 0.000 1.100 40 Q HN 0.658 nan 8.270 nan 0.000 0.509 41 Q N -0.034 119.774 119.800 0.014 0.000 2.301 41 Q HA 0.596 4.936 4.340 0.000 0.000 0.267 41 Q C -0.821 175.190 176.000 0.018 0.000 1.035 41 Q CA -0.890 54.922 55.803 0.016 0.000 0.856 41 Q CB 1.949 30.697 28.738 0.016 0.000 1.337 41 Q HN -0.116 nan 8.270 nan 0.000 0.450 42 R N 2.461 122.974 120.500 0.021 0.000 2.500 42 R HA 0.420 4.760 4.340 0.000 0.000 0.299 42 R C -1.585 174.733 176.300 0.029 0.000 1.038 42 R CA -0.363 55.750 56.100 0.022 0.000 0.903 42 R CB 1.152 31.463 30.300 0.019 0.000 1.177 42 R HN 0.757 nan 8.270 nan 0.000 0.455 43 L N 6.011 127.249 121.223 0.025 0.000 2.275 43 L HA 0.472 4.812 4.340 0.000 0.000 0.288 43 L C -0.658 176.231 176.870 0.032 0.000 1.046 43 L CA -0.914 53.946 54.840 0.033 0.000 0.805 43 L CB 1.346 43.414 42.059 0.015 0.000 1.193 43 L HN 0.551 nan 8.230 nan 0.000 0.426 44 I N 4.069 124.687 120.570 0.080 0.000 2.433 44 I HA 0.393 4.563 4.170 0.000 0.000 0.292 44 I C -0.583 175.656 176.117 0.203 0.000 1.001 44 I CA -0.248 61.103 61.300 0.086 0.000 1.119 44 I CB 1.685 39.717 38.000 0.053 0.000 1.289 44 I HN 0.232 nan 8.210 nan 0.000 0.438 45 F N 6.335 126.268 119.950 -0.028 0.000 2.518 45 F HA 0.734 5.261 4.527 -0.000 0.000 0.323 45 F C 0.491 176.287 175.800 -0.008 0.000 1.129 45 F CA -1.319 56.679 58.000 -0.004 0.000 0.920 45 F CB 1.501 40.450 39.000 -0.085 0.000 1.160 45 F HN 0.753 nan 8.300 nan 0.000 0.440 46 A N 4.493 127.028 122.820 -0.474 0.000 2.046 46 A HA 0.183 4.503 4.320 0.000 0.000 0.265 46 A C 1.707 179.111 177.584 -0.300 0.000 1.343 46 A CA 1.671 53.391 52.037 -0.528 0.000 0.749 46 A CB -1.966 16.460 19.000 -0.958 0.000 1.171 46 A HN 2.758 nan 8.150 nan 0.000 0.316 47 G N 0.333 109.025 108.800 -0.181 0.000 2.562 47 G HA2 -0.333 3.627 3.960 0.000 0.000 0.241 47 G HA3 -0.333 3.627 3.960 0.000 0.000 0.241 47 G C 0.371 175.213 174.900 -0.096 0.000 1.120 47 G CA 1.621 46.645 45.100 -0.128 0.000 0.673 47 G HN 2.191 nan 8.290 nan 0.000 0.519 48 K N 1.476 121.816 120.400 -0.101 0.000 2.156 48 K HA 0.619 4.939 4.320 0.000 0.000 0.254 48 K C -0.478 176.085 176.600 -0.063 0.000 0.950 48 K CA -0.905 55.341 56.287 -0.067 0.000 0.849 48 K CB 1.721 34.188 32.500 -0.055 0.000 1.100 48 K HN 0.366 nan 8.250 nan 0.000 0.434 49 Q N 2.781 122.554 119.800 -0.046 0.000 2.288 49 Q HA 0.254 4.594 4.340 0.000 0.000 0.258 49 Q C -0.771 175.185 176.000 -0.074 0.000 0.957 49 Q CA -0.508 55.270 55.803 -0.042 0.000 0.919 49 Q CB 0.643 29.375 28.738 -0.011 0.000 1.185 49 Q HN 0.561 nan 8.270 nan 0.000 0.408 50 L N 3.019 124.162 121.223 -0.134 0.000 2.292 50 L HA 0.387 4.727 4.340 0.000 0.000 0.284 50 L C 0.483 177.388 176.870 0.059 0.000 1.065 50 L CA -0.508 54.224 54.840 -0.180 0.000 0.806 50 L CB 0.968 42.766 42.059 -0.435 0.000 1.175 50 L HN 0.524 nan 8.230 nan 0.000 0.431 51 E N 1.587 121.905 120.200 0.196 0.000 2.343 51 E HA 0.021 4.371 4.350 0.000 0.000 0.269 51 E C -0.010 176.672 176.600 0.137 0.000 1.047 51 E CA -0.176 56.309 56.400 0.141 0.000 0.874 51 E CB 1.399 31.173 29.700 0.123 0.000 1.033 51 E HN 0.643 nan 8.360 nan 0.000 0.409 52 D N 2.208 122.658 120.400 0.084 0.000 2.190 52 D HA -0.180 4.460 4.640 0.000 0.000 0.200 52 D C 1.531 177.865 176.300 0.056 0.000 0.992 52 D CA 1.492 55.530 54.000 0.063 0.000 0.854 52 D CB 0.058 40.881 40.800 0.039 0.000 0.936 52 D HN 0.645 nan 8.370 nan 0.000 0.462 53 G N 0.495 109.326 108.800 0.052 0.000 2.404 53 G HA2 -0.150 3.810 3.960 0.000 0.000 0.214 53 G HA3 -0.150 3.810 3.960 0.000 0.000 0.214 53 G C 0.848 175.756 174.900 0.014 0.000 1.189 53 G CA -0.030 45.086 45.100 0.027 0.000 0.789 53 G HN 0.043 nan 8.290 nan 0.000 0.533 54 R N 1.023 121.531 120.500 0.014 0.000 2.734 54 R HA 0.210 4.550 4.340 0.000 0.000 0.266 54 R C 0.658 176.945 176.300 -0.022 0.000 1.044 54 R CA 0.353 56.410 56.100 -0.073 0.000 1.128 54 R CB -0.265 29.888 30.300 -0.245 0.000 1.010 54 R HN 0.406 nan 8.270 nan 0.000 0.461 55 T N -2.202 112.305 114.554 -0.078 0.000 2.912 55 T HA 0.295 4.645 4.350 0.000 0.000 0.280 55 T C 1.872 176.573 174.700 0.002 0.000 0.989 55 T CA -0.930 61.154 62.100 -0.027 0.000 0.995 55 T CB 0.819 69.662 68.868 -0.041 0.000 1.077 55 T HN 0.443 nan 8.240 nan 0.000 0.531 56 L N 0.630 121.869 121.223 0.027 0.000 2.043 56 L HA -0.148 4.192 4.340 0.000 0.000 0.212 56 L C 3.064 179.940 176.870 0.011 0.000 1.075 56 L CA 1.518 56.377 54.840 0.032 0.000 0.752 56 L CB -0.784 41.253 42.059 -0.037 0.000 0.891 56 L HN 0.756 nan 8.230 nan 0.000 0.432 57 S N -0.738 114.945 115.700 -0.028 0.000 2.402 57 S HA -0.145 4.326 4.470 0.000 0.000 0.229 57 S C 1.393 175.962 174.600 -0.052 0.000 1.021 57 S CA 0.909 59.088 58.200 -0.034 0.000 0.974 57 S CB -0.215 62.963 63.200 -0.037 0.000 0.800 57 S HN 0.430 nan 8.310 nan 0.000 0.484 58 D N 0.063 120.381 120.400 -0.136 0.000 2.309 58 D HA -0.070 4.570 4.640 0.000 0.000 0.212 58 D C 0.236 176.370 176.300 -0.277 0.000 0.968 58 D CA 1.002 54.849 54.000 -0.256 0.000 0.882 58 D CB -0.062 40.487 40.800 -0.418 0.000 0.918 58 D HN 0.487 nan 8.370 nan 0.000 0.503 59 Y N -0.446 119.871 120.300 0.027 0.000 2.660 59 Y HA 0.164 4.714 4.550 0.000 0.000 0.254 59 Y C 0.332 176.296 175.900 0.106 0.000 1.176 59 Y CA -0.973 57.182 58.100 0.093 0.000 1.195 59 Y CB -0.489 38.032 38.460 0.100 0.000 1.190 59 Y HN -0.213 nan 8.280 nan 0.000 0.535 60 N N 1.409 120.199 118.700 0.150 0.000 2.699 60 N HA -0.221 4.519 4.740 0.000 0.000 0.256 60 N C -0.897 174.641 175.510 0.048 0.000 0.993 60 N CA 0.225 53.336 53.050 0.101 0.000 0.759 60 N CB -0.883 37.688 38.487 0.140 0.000 0.906 60 N HN 0.345 nan 8.380 nan 0.000 0.541 61 I N 1.055 121.576 120.570 -0.080 0.000 2.322 61 I HA 0.077 4.247 4.170 0.000 0.000 0.292 61 I C 0.998 177.029 176.117 -0.144 0.000 1.060 61 I CA -0.278 60.851 61.300 -0.286 0.000 1.309 61 I CB 0.950 38.701 38.000 -0.414 0.000 1.415 61 I HN 0.386 nan 8.210 nan 0.000 0.492 62 Q N 5.993 125.740 119.800 -0.088 0.000 2.179 62 Q HA 0.248 4.588 4.340 0.000 0.000 0.174 62 Q C -0.027 175.928 176.000 -0.075 0.000 1.044 62 Q CA -0.423 55.352 55.803 -0.047 0.000 1.105 62 Q CB 0.781 29.521 28.738 0.004 0.000 1.213 62 Q HN 0.456 nan 8.270 nan 0.000 0.574 63 K N 1.165 121.532 120.400 -0.055 0.000 2.298 63 K HA -0.009 4.311 4.320 0.000 0.000 0.280 63 K C -0.645 175.918 176.600 -0.062 0.000 1.032 63 K CA 0.259 56.498 56.287 -0.079 0.000 0.958 63 K CB 0.382 32.849 32.500 -0.054 0.000 0.978 63 K HN 0.446 nan 8.250 nan 0.000 0.472 64 E N 0.580 120.687 120.200 -0.156 0.000 3.181 64 E HA -0.141 4.209 4.350 0.000 0.000 0.293 64 E C -1.143 175.528 176.600 0.119 0.000 0.936 64 E CA 0.840 57.190 56.400 -0.085 0.000 0.975 64 E CB -1.587 28.203 29.700 0.150 0.000 1.496 64 E HN 0.583 nan 8.360 nan 0.000 0.429 65 S N -0.029 115.681 115.700 0.015 0.000 2.580 65 S HA 0.460 4.930 4.470 0.000 0.000 0.274 65 S C 0.266 174.941 174.600 0.126 0.000 1.329 65 S CA -0.124 58.124 58.200 0.080 0.000 1.036 65 S CB 1.179 64.340 63.200 -0.066 0.000 0.919 65 S HN 0.175 nan 8.310 nan 0.000 0.515 66 T N 3.767 118.429 114.554 0.181 0.000 2.795 66 T HA 0.500 4.850 4.350 0.000 0.000 0.282 66 T C -0.768 173.936 174.700 0.007 0.000 0.980 66 T CA -0.466 61.689 62.100 0.092 0.000 1.012 66 T CB 0.779 69.673 68.868 0.042 0.000 0.936 66 T HN 0.188 nan 8.240 nan 0.000 0.457 67 L N 3.006 124.153 121.223 -0.128 0.000 2.322 67 L HA 0.518 4.858 4.340 0.000 0.000 0.269 67 L C -0.403 176.281 176.870 -0.310 0.000 1.012 67 L CA -0.722 54.069 54.840 -0.081 0.000 0.815 67 L CB 1.483 43.514 42.059 -0.046 0.000 1.295 67 L HN 0.660 nan 8.230 nan 0.000 0.438 68 H N 3.108 122.220 119.070 0.070 0.000 2.529 68 H HA 0.430 4.986 4.556 0.000 0.000 0.348 68 H C -1.138 174.209 175.328 0.031 0.000 1.079 68 H CA -0.827 55.249 56.048 0.047 0.000 1.198 68 H CB 2.556 32.342 29.762 0.040 0.000 1.521 68 H HN 0.323 nan 8.280 nan 0.000 0.514 69 L N 3.543 124.834 121.223 0.114 0.000 2.309 69 L HA 0.440 4.780 4.340 0.000 0.000 0.282 69 L C -0.979 175.933 176.870 0.070 0.000 1.036 69 L CA -0.497 54.385 54.840 0.070 0.000 0.806 69 L CB 1.319 43.403 42.059 0.042 0.000 1.220 69 L HN 0.350 nan 8.230 nan 0.000 0.429 70 V N 5.455 125.399 119.914 0.050 0.000 2.760 70 V HA 0.388 4.508 4.120 0.000 0.000 0.309 70 V C -0.741 175.368 176.094 0.026 0.000 1.077 70 V CA -0.769 61.553 62.300 0.036 0.000 0.910 70 V CB 1.869 33.711 31.823 0.031 0.000 1.008 70 V HN 0.704 nan 8.190 nan 0.000 0.424 71 L N 6.244 127.479 121.223 0.021 0.000 2.290 71 L HA 0.568 4.908 4.340 0.000 0.000 0.284 71 L C 0.594 177.471 176.870 0.013 0.000 1.078 71 L CA 0.246 55.096 54.840 0.016 0.000 0.815 71 L CB 0.638 42.706 42.059 0.014 0.000 1.162 71 L HN 0.830 nan 8.230 nan 0.000 0.435 72 R N 0.000 120.507 120.500 0.012 0.000 2.786 72 R HA 0.000 4.340 4.340 0.000 0.000 0.208 72 R CA 0.000 56.106 56.100 0.010 0.000 0.921 72 R CB 0.000 30.306 30.300 0.010 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535