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 3oj4_1_E 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 0.000 176.249 176.300 -0.086 0.000 0.000 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.000 1 M CB 0.000 32.574 32.600 -0.043 0.000 0.000 2 Q N 1.734 121.469 119.800 -0.108 0.000 2.342 2 Q HA 0.899 5.241 4.340 0.002 0.000 0.267 2 Q C -1.538 174.312 176.000 -0.250 0.000 1.038 2 Q CA -0.939 54.747 55.803 -0.195 0.000 0.832 2 Q CB 2.264 30.873 28.738 -0.216 0.000 1.323 2 Q HN 0.723 nan 8.270 nan 0.000 0.448 3 I N -1.693 118.664 120.570 -0.355 0.000 3.174 3 I HA 0.641 4.812 4.170 0.002 0.000 0.313 3 I C -1.458 174.327 176.117 -0.553 0.000 1.155 3 I CA -1.194 59.908 61.300 -0.329 0.000 0.977 3 I CB 1.931 39.845 38.000 -0.144 0.000 1.248 3 I HN 0.415 nan 8.210 nan 0.000 0.453 4 F N 2.007 121.947 119.950 -0.018 0.000 2.507 4 F HA 0.681 5.210 4.527 0.002 0.000 0.325 4 F C -0.380 175.397 175.800 -0.038 0.000 1.116 4 F CA -0.920 57.065 58.000 -0.026 0.000 0.930 4 F CB 2.221 41.207 39.000 -0.024 0.000 1.146 4 F HN 0.095 nan 8.300 nan 0.000 0.447 5 V N 3.298 123.283 119.914 0.118 0.000 2.378 5 V HA 0.370 4.491 4.120 0.002 0.000 0.288 5 V C -0.419 175.687 176.094 0.020 0.000 1.016 5 V CA -1.061 61.264 62.300 0.042 0.000 0.840 5 V CB 1.550 33.381 31.823 0.014 0.000 0.994 5 V HN 0.634 nan 8.190 nan 0.000 0.431 6 K N 3.587 123.954 120.400 -0.055 0.000 2.316 6 K HA 0.521 4.843 4.320 0.002 0.000 0.267 6 K C 0.390 176.967 176.600 -0.038 0.000 1.025 6 K CA -0.363 55.876 56.287 -0.080 0.000 0.896 6 K CB 1.242 33.625 32.500 -0.195 0.000 1.124 6 K HN 0.888 nan 8.250 nan 0.000 0.451 7 T N 0.603 115.157 114.554 0.001 0.000 2.788 7 T HA 0.117 4.468 4.350 0.002 0.000 0.280 7 T C 1.423 176.144 174.700 0.035 0.000 0.984 7 T CA -0.743 61.372 62.100 0.025 0.000 0.972 7 T CB 0.573 69.452 68.868 0.020 0.000 1.039 7 T HN 0.542 nan 8.240 nan 0.000 0.530 8 L N -0.857 120.392 121.223 0.042 0.000 2.376 8 L HA 0.110 4.451 4.340 0.002 0.000 0.219 8 L C 2.305 179.192 176.870 0.027 0.000 1.133 8 L CA 1.576 56.441 54.840 0.042 0.000 0.816 8 L CB -1.752 40.330 42.059 0.038 0.000 0.933 8 L HN 0.900 nan 8.230 nan 0.000 0.449 9 T N -3.645 110.921 114.554 0.020 0.000 2.867 9 T HA 0.324 4.676 4.350 0.002 0.000 0.268 9 T C 1.676 176.383 174.700 0.011 0.000 1.057 9 T CA 0.972 63.081 62.100 0.014 0.000 1.136 9 T CB -0.243 68.632 68.868 0.012 0.000 0.874 9 T HN 0.712 nan 8.240 nan 0.000 0.466 10 G N 0.880 109.687 108.800 0.011 0.000 2.617 10 G HA2 -0.144 3.817 3.960 0.002 0.000 0.197 10 G HA3 -0.144 3.817 3.960 0.002 0.000 0.197 10 G C -0.021 174.879 174.900 0.001 0.000 1.017 10 G CA -0.395 44.708 45.100 0.005 0.000 0.713 10 G HN 0.582 nan 8.290 nan 0.000 0.481 11 K N 2.062 122.465 120.400 0.006 0.000 2.412 11 K HA 0.477 4.798 4.320 0.002 0.000 0.281 11 K C -0.334 176.274 176.600 0.014 0.000 1.027 11 K CA 0.663 56.955 56.287 0.010 0.000 0.989 11 K CB 0.695 33.202 32.500 0.012 0.000 0.935 11 K HN 0.184 nan 8.250 nan 0.000 0.475 12 T N 3.928 118.497 114.554 0.025 0.000 2.758 12 T HA 0.405 4.756 4.350 0.002 0.000 0.285 12 T C 0.176 174.930 174.700 0.090 0.000 0.981 12 T CA -0.680 61.453 62.100 0.055 0.000 0.965 12 T CB 0.385 69.285 68.868 0.054 0.000 0.927 12 T HN 0.301 nan 8.240 nan 0.000 0.448 13 I N 2.723 123.342 120.570 0.081 0.000 2.385 13 I HA 0.330 4.501 4.170 0.002 0.000 0.294 13 I C 0.521 176.669 176.117 0.051 0.000 0.988 13 I CA -0.578 60.755 61.300 0.054 0.000 1.265 13 I CB 1.375 39.386 38.000 0.019 0.000 1.388 13 I HN 0.511 nan 8.210 nan 0.000 0.480 14 T N 6.842 121.394 114.554 -0.002 0.000 2.767 14 T HA 0.624 4.975 4.350 0.002 0.000 0.284 14 T C -0.605 174.005 174.700 -0.151 0.000 0.973 14 T CA -0.427 61.587 62.100 -0.144 0.000 0.996 14 T CB 1.279 70.062 68.868 -0.141 0.000 0.927 14 T HN 0.208 nan 8.240 nan 0.000 0.456 15 L N 2.684 123.782 121.223 -0.209 0.000 2.408 15 L HA 0.580 4.921 4.340 0.002 0.000 0.268 15 L C -0.598 176.179 176.870 -0.155 0.000 0.986 15 L CA -0.774 53.980 54.840 -0.143 0.000 0.820 15 L CB 2.166 44.162 42.059 -0.106 0.000 1.303 15 L HN 0.518 nan 8.230 nan 0.000 0.411 16 E N 3.250 123.384 120.200 -0.111 0.000 2.089 16 E HA 0.540 4.891 4.350 0.002 0.000 0.284 16 E C -0.979 175.574 176.600 -0.078 0.000 1.023 16 E CA -0.228 56.115 56.400 -0.096 0.000 0.819 16 E CB 0.717 30.374 29.700 -0.072 0.000 1.076 16 E HN 0.424 nan 8.360 nan 0.000 0.396 17 V N 0.506 120.372 119.914 -0.080 0.000 3.156 17 V HA 0.697 4.818 4.120 0.002 0.000 0.311 17 V C -0.343 175.719 176.094 -0.054 0.000 1.208 17 V CA -0.921 61.339 62.300 -0.066 0.000 1.063 17 V CB 1.979 33.758 31.823 -0.075 0.000 1.098 17 V HN 0.605 nan 8.190 nan 0.000 0.452 18 E N 0.184 120.357 120.200 -0.045 0.000 2.369 18 E HA 0.469 4.821 4.350 0.002 0.000 0.270 18 E C -2.362 174.218 176.600 -0.033 0.000 0.909 18 E CA -1.840 54.539 56.400 -0.036 0.000 0.775 18 E CB 2.700 32.383 29.700 -0.027 0.000 1.270 18 E HN 0.523 nan 8.360 nan 0.000 0.445 19 P HA -0.144 nan 4.420 nan 0.000 0.220 19 P C 0.950 178.241 177.300 -0.014 0.000 1.148 19 P CA 1.109 64.196 63.100 -0.023 0.000 0.803 19 P CB 0.190 31.880 31.700 -0.017 0.000 0.782 20 S N -2.696 112.996 115.700 -0.013 0.000 2.575 20 S HA 0.068 4.540 4.470 0.002 0.000 0.215 20 S C 0.488 175.086 174.600 -0.005 0.000 0.966 20 S CA -0.330 57.866 58.200 -0.007 0.000 0.911 20 S CB -0.846 62.349 63.200 -0.007 0.000 0.780 20 S HN -0.021 nan 8.310 nan 0.000 0.514 21 D N 3.564 123.958 120.400 -0.010 0.000 2.414 21 D HA 0.310 4.951 4.640 0.002 0.000 0.242 21 D C 0.832 177.132 176.300 0.001 0.000 1.129 21 D CA 0.482 54.476 54.000 -0.010 0.000 0.885 21 D CB 1.250 42.036 40.800 -0.023 0.000 1.198 21 D HN 0.471 nan 8.370 nan 0.000 0.437 22 T N -0.925 113.632 114.554 0.005 0.000 2.849 22 T HA 0.252 4.603 4.350 0.002 0.000 0.276 22 T C 1.638 176.343 174.700 0.007 0.000 0.971 22 T CA -0.815 61.296 62.100 0.018 0.000 0.949 22 T CB 0.648 69.527 68.868 0.019 0.000 1.093 22 T HN 0.108 nan 8.240 nan 0.000 0.545 23 I N 0.593 121.172 120.570 0.016 0.000 2.252 23 I HA -0.064 4.107 4.170 0.002 0.000 0.245 23 I C 2.447 178.558 176.117 -0.009 0.000 1.102 23 I CA 1.331 62.627 61.300 -0.008 0.000 1.385 23 I CB -1.803 36.194 38.000 -0.005 0.000 1.064 23 I HN 0.698 nan 8.210 nan 0.000 0.414 24 E N 1.393 121.593 120.200 0.000 0.000 2.085 24 E HA -0.206 4.145 4.350 0.002 0.000 0.194 24 E C 1.945 178.541 176.600 -0.007 0.000 0.994 24 E CA 1.212 57.611 56.400 -0.002 0.000 0.801 24 E CB -0.377 29.324 29.700 0.003 0.000 0.743 24 E HN 0.434 nan 8.360 nan 0.000 0.453 25 N N 0.066 118.761 118.700 -0.008 0.000 2.104 25 N HA -0.132 4.609 4.740 0.002 0.000 0.190 25 N C 1.813 177.311 175.510 -0.019 0.000 1.024 25 N CA 1.154 54.196 53.050 -0.013 0.000 0.853 25 N CB -0.459 38.021 38.487 -0.013 0.000 1.008 25 N HN 0.053 nan 8.380 nan 0.000 0.424 26 V N 1.408 121.307 119.914 -0.024 0.000 2.270 26 V HA -0.166 3.955 4.120 0.002 0.000 0.245 26 V C 2.104 178.182 176.094 -0.026 0.000 1.043 26 V CA 1.469 63.750 62.300 -0.032 0.000 1.014 26 V CB -0.381 31.415 31.823 -0.045 0.000 0.645 26 V HN 0.283 nan 8.190 nan 0.000 0.447 27 K N 0.185 120.572 120.400 -0.021 0.000 2.211 27 K HA -0.120 4.201 4.320 0.002 0.000 0.204 27 K C 2.133 178.725 176.600 -0.012 0.000 1.047 27 K CA 1.334 57.612 56.287 -0.015 0.000 0.935 27 K CB -0.314 32.179 32.500 -0.012 0.000 0.728 27 K HN 0.503 nan 8.250 nan 0.000 0.452 28 A N 1.302 124.114 122.820 -0.013 0.000 1.970 28 A HA -0.097 4.225 4.320 0.002 0.000 0.216 28 A C 1.766 179.341 177.584 -0.014 0.000 1.170 28 A CA 1.062 53.092 52.037 -0.012 0.000 0.645 28 A CB -0.054 18.940 19.000 -0.010 0.000 0.816 28 A HN 0.125 nan 8.150 nan 0.000 0.447 29 K N -0.453 119.935 120.400 -0.019 0.000 2.155 29 K HA 0.068 4.389 4.320 0.002 0.000 0.203 29 K C 1.536 178.123 176.600 -0.022 0.000 1.052 29 K CA 1.129 57.403 56.287 -0.023 0.000 0.948 29 K CB -0.218 32.264 32.500 -0.031 0.000 0.728 29 K HN 0.522 nan 8.250 nan 0.000 0.448 30 I N 0.875 121.433 120.570 -0.019 0.000 2.546 30 I HA -0.213 3.959 4.170 0.002 0.000 0.255 30 I C 2.583 178.694 176.117 -0.010 0.000 1.163 30 I CA 0.819 62.110 61.300 -0.015 0.000 1.457 30 I CB -0.099 37.894 38.000 -0.012 0.000 1.092 30 I HN 0.209 nan 8.210 nan 0.000 0.434 31 Q N 1.070 120.865 119.800 -0.010 0.000 2.170 31 Q HA -0.252 4.089 4.340 0.002 0.000 0.203 31 Q C 1.379 177.375 176.000 -0.008 0.000 0.976 31 Q CA 1.876 57.675 55.803 -0.007 0.000 0.858 31 Q CB 0.089 28.823 28.738 -0.007 0.000 0.907 31 Q HN 0.487 nan 8.270 nan 0.000 0.433 32 D N -0.570 119.824 120.400 -0.010 0.000 2.224 32 D HA -0.088 4.553 4.640 0.002 0.000 0.205 32 D C 1.644 177.937 176.300 -0.011 0.000 0.965 32 D CA 0.852 54.846 54.000 -0.011 0.000 0.852 32 D CB 0.321 41.113 40.800 -0.013 0.000 0.947 32 D HN 0.117 nan 8.370 nan 0.000 0.494 33 K N 0.114 120.507 120.400 -0.012 0.000 2.078 33 K HA 0.044 4.365 4.320 0.002 0.000 0.203 33 K C 1.598 178.194 176.600 -0.006 0.000 1.043 33 K CA 0.773 57.054 56.287 -0.010 0.000 0.960 33 K CB 0.250 32.742 32.500 -0.013 0.000 0.761 33 K HN 0.124 nan 8.250 nan 0.000 0.448 34 E N -0.707 119.490 120.200 -0.004 0.000 2.175 34 E HA 0.067 4.418 4.350 0.002 0.000 0.195 34 E C 0.685 177.284 176.600 -0.001 0.000 0.934 34 E CA 0.660 57.060 56.400 -0.001 0.000 0.870 34 E CB 0.704 30.404 29.700 0.001 0.000 0.838 34 E HN 0.408 nan 8.360 nan 0.000 0.474 35 G N 1.995 110.794 108.800 -0.002 0.000 2.455 35 G HA2 -0.155 3.806 3.960 0.002 0.000 0.169 35 G HA3 -0.155 3.806 3.960 0.002 0.000 0.169 35 G C -0.183 174.716 174.900 -0.001 0.000 1.074 35 G CA -0.208 44.891 45.100 -0.002 0.000 0.796 35 G HN 0.109 nan 8.290 nan 0.000 0.489 36 I N 1.013 121.583 120.570 -0.001 0.000 2.460 36 I HA 0.269 4.440 4.170 0.002 0.000 0.277 36 I C -2.093 174.024 176.117 -0.001 0.000 1.057 36 I CA -2.350 58.951 61.300 0.000 0.000 1.179 36 I CB 1.630 39.631 38.000 0.002 0.000 1.329 36 I HN -0.134 nan 8.210 nan 0.000 0.478 37 P HA -0.068 nan 4.420 nan 0.000 0.261 37 P C -1.896 175.404 177.300 -0.001 0.000 1.158 37 P CA -0.512 62.588 63.100 -0.001 0.000 0.758 37 P CB 0.065 31.765 31.700 0.000 0.000 0.763 38 P HA -0.220 nan 4.420 nan 0.000 0.217 38 P C 1.031 178.331 177.300 -0.000 0.000 1.148 38 P CA 1.492 64.591 63.100 -0.002 0.000 0.828 38 P CB -0.207 31.491 31.700 -0.003 0.000 0.783 39 D N -0.785 119.616 120.400 0.001 0.000 2.219 39 D HA -0.177 4.464 4.640 0.002 0.000 0.205 39 D C 1.503 177.805 176.300 0.003 0.000 0.970 39 D CA 1.000 55.001 54.000 0.002 0.000 0.851 39 D CB -0.797 40.005 40.800 0.003 0.000 0.943 39 D HN 0.271 nan 8.370 nan 0.000 0.488 40 Q N -0.132 119.669 119.800 0.003 0.000 2.280 40 Q HA 0.114 4.455 4.340 0.002 0.000 0.201 40 Q C 0.140 176.143 176.000 0.005 0.000 0.890 40 Q CA -0.058 55.747 55.803 0.004 0.000 0.947 40 Q CB 0.643 29.383 28.738 0.004 0.000 1.081 40 Q HN 0.436 nan 8.270 nan 0.000 0.502 41 Q N 0.527 120.329 119.800 0.003 0.000 2.235 41 Q HA 0.378 4.719 4.340 0.002 0.000 0.250 41 Q C -0.550 175.453 176.000 0.004 0.000 0.909 41 Q CA -0.035 55.770 55.803 0.004 0.000 0.910 41 Q CB 1.350 30.088 28.738 0.000 0.000 1.223 41 Q HN -0.037 nan 8.270 nan 0.000 0.432 42 R N 2.436 122.941 120.500 0.008 0.000 2.435 42 R HA 0.414 4.755 4.340 0.002 0.000 0.308 42 R C -1.195 175.113 176.300 0.013 0.000 0.975 42 R CA -0.415 55.690 56.100 0.008 0.000 0.867 42 R CB 1.016 31.323 30.300 0.011 0.000 1.171 42 R HN 0.463 nan 8.270 nan 0.000 0.470 43 L N 5.185 126.408 121.223 -0.000 0.000 2.309 43 L HA 0.601 4.942 4.340 0.002 0.000 0.282 43 L C -0.248 176.626 176.870 0.006 0.000 1.036 43 L CA -0.614 54.229 54.840 0.004 0.000 0.806 43 L CB 1.448 43.489 42.059 -0.030 0.000 1.220 43 L HN 0.446 nan 8.230 nan 0.000 0.429 44 I N 1.931 122.539 120.570 0.063 0.000 2.740 44 I HA 0.461 4.632 4.170 0.002 0.000 0.303 44 I C -1.179 175.058 176.117 0.199 0.000 1.044 44 I CA -0.673 60.674 61.300 0.078 0.000 1.064 44 I CB 2.363 40.389 38.000 0.043 0.000 1.249 44 I HN 0.331 nan 8.210 nan 0.000 0.433 45 F N 4.266 124.208 119.950 -0.013 0.000 2.562 45 F HA 0.626 5.153 4.527 0.002 0.000 0.319 45 F C 0.657 176.487 175.800 0.049 0.000 1.154 45 F CA -0.775 57.248 58.000 0.037 0.000 0.931 45 F CB 1.680 40.676 39.000 -0.006 0.000 1.198 45 F HN 0.708 nan 8.300 nan 0.000 0.444 46 A N 3.905 126.411 122.820 -0.522 0.000 2.715 46 A HA 0.109 4.430 4.320 0.002 0.000 0.301 46 A C 1.626 179.057 177.584 -0.256 0.000 1.515 46 A CA 1.846 53.576 52.037 -0.511 0.000 0.816 46 A CB -2.054 16.420 19.000 -0.876 0.000 1.004 46 A HN 2.641 nan 8.150 nan 0.000 0.483 47 G N -2.329 106.376 108.800 -0.158 0.000 2.184 47 G HA2 -0.107 3.854 3.960 0.002 0.000 0.206 47 G HA3 -0.107 3.854 3.960 0.002 0.000 0.206 47 G C -0.047 174.838 174.900 -0.025 0.000 0.995 47 G CA 0.853 45.898 45.100 -0.091 0.000 0.651 47 G HN 1.487 nan 8.290 nan 0.000 0.511 48 K N 0.731 121.142 120.400 0.018 0.000 2.376 48 K HA 0.581 4.902 4.320 0.002 0.000 0.257 48 K C 0.089 176.728 176.600 0.066 0.000 0.939 48 K CA -0.689 55.649 56.287 0.084 0.000 0.809 48 K CB 1.198 33.813 32.500 0.191 0.000 1.121 48 K HN 0.169 nan 8.250 nan 0.000 0.425 49 Q N 4.463 124.294 119.800 0.051 0.000 2.297 49 Q HA 0.160 4.502 4.340 0.002 0.000 0.267 49 Q C -0.763 175.229 176.000 -0.015 0.000 1.006 49 Q CA -0.307 55.505 55.803 0.014 0.000 0.896 49 Q CB 0.573 29.325 28.738 0.023 0.000 1.186 49 Q HN 0.553 nan 8.270 nan 0.000 0.392 50 L N 3.918 125.048 121.223 -0.155 0.000 2.380 50 L HA 0.238 4.579 4.340 0.002 0.000 0.273 50 L C -0.082 176.748 176.870 -0.067 0.000 1.138 50 L CA 0.046 54.674 54.840 -0.353 0.000 0.832 50 L CB 0.616 42.389 42.059 -0.476 0.000 1.124 50 L HN 0.632 nan 8.230 nan 0.000 0.454 51 E N 2.347 122.608 120.200 0.101 0.000 2.133 51 E HA 0.184 4.535 4.350 0.002 0.000 0.274 51 E C -1.101 175.564 176.600 0.108 0.000 0.930 51 E CA -0.798 55.675 56.400 0.120 0.000 0.770 51 E CB 1.437 31.235 29.700 0.163 0.000 1.104 51 E HN 0.440 nan 8.360 nan 0.000 0.403 52 D N 1.880 122.313 120.400 0.055 0.000 2.583 52 D HA 0.001 4.642 4.640 0.002 0.000 0.232 52 D C 1.111 177.445 176.300 0.056 0.000 1.128 52 D CA 1.557 55.584 54.000 0.045 0.000 0.859 52 D CB 1.048 41.863 40.800 0.026 0.000 1.169 52 D HN 0.889 nan 8.370 nan 0.000 0.481 53 G N 2.690 111.522 108.800 0.055 0.000 2.184 53 G HA2 -0.230 3.731 3.960 0.002 0.000 0.206 53 G HA3 -0.230 3.731 3.960 0.002 0.000 0.206 53 G C 0.399 175.334 174.900 0.058 0.000 0.995 53 G CA -0.394 44.734 45.100 0.047 0.000 0.651 53 G HN 0.521 nan 8.290 nan 0.000 0.511 54 R N 0.828 121.390 120.500 0.103 0.000 2.740 54 R HA 0.633 4.975 4.340 0.002 0.000 0.282 54 R C 0.692 177.088 176.300 0.159 0.000 0.969 54 R CA 0.003 56.174 56.100 0.118 0.000 0.918 54 R CB 1.452 31.837 30.300 0.141 0.000 1.175 54 R HN 0.313 nan 8.270 nan 0.000 0.464 55 T N -0.911 113.702 114.554 0.098 0.000 2.788 55 T HA 0.151 4.502 4.350 0.002 0.000 0.280 55 T C 1.206 176.001 174.700 0.157 0.000 0.984 55 T CA -0.693 61.459 62.100 0.087 0.000 0.972 55 T CB 0.561 69.448 68.868 0.032 0.000 1.039 55 T HN 0.246 nan 8.240 nan 0.000 0.530 56 L N 1.282 122.557 121.223 0.087 0.000 2.217 56 L HA 0.025 4.366 4.340 0.002 0.000 0.211 56 L C 3.032 179.934 176.870 0.054 0.000 1.107 56 L CA 1.866 56.748 54.840 0.070 0.000 0.783 56 L CB -1.125 40.914 42.059 -0.034 0.000 0.919 56 L HN 0.978 nan 8.230 nan 0.000 0.442 57 S N -1.476 114.237 115.700 0.023 0.000 2.419 57 S HA -0.185 4.286 4.470 0.002 0.000 0.233 57 S C 1.642 176.234 174.600 -0.013 0.000 1.016 57 S CA 1.193 59.394 58.200 0.001 0.000 0.974 57 S CB -0.439 62.757 63.200 -0.007 0.000 0.786 57 S HN 0.420 nan 8.310 nan 0.000 0.492 58 D N 1.089 121.461 120.400 -0.047 0.000 2.097 58 D HA -0.062 4.579 4.640 0.002 0.000 0.197 58 D C 1.335 177.518 176.300 -0.196 0.000 0.984 58 D CA 1.290 55.182 54.000 -0.180 0.000 0.826 58 D CB -0.480 40.101 40.800 -0.366 0.000 0.973 58 D HN 0.603 nan 8.370 nan 0.000 0.460 59 Y N 0.109 120.417 120.300 0.013 0.000 2.529 59 Y HA 0.018 4.568 4.550 0.001 0.000 0.290 59 Y C 0.685 176.645 175.900 0.099 0.000 1.177 59 Y CA 0.151 58.291 58.100 0.067 0.000 1.305 59 Y CB -0.316 38.174 38.460 0.050 0.000 1.047 59 Y HN -0.099 nan 8.280 nan 0.000 0.522 60 N N 0.317 119.095 118.700 0.130 0.000 2.747 60 N HA -0.225 4.516 4.740 0.002 0.000 0.249 60 N C -0.978 174.556 175.510 0.041 0.000 1.107 60 N CA 0.256 53.372 53.050 0.110 0.000 0.707 60 N CB -1.524 37.062 38.487 0.167 0.000 1.054 60 N HN 0.343 nan 8.380 nan 0.000 0.555 61 I N 1.051 121.518 120.570 -0.171 0.000 2.421 61 I HA 0.043 4.214 4.170 0.002 0.000 0.291 61 I C 1.175 177.199 176.117 -0.156 0.000 1.089 61 I CA 0.183 61.233 61.300 -0.417 0.000 1.354 61 I CB 0.545 38.188 38.000 -0.596 0.000 1.413 61 I HN 0.256 nan 8.210 nan 0.000 0.513 62 Q N 5.524 125.286 119.800 -0.064 0.000 3.018 62 Q HA 0.393 4.734 4.340 0.002 0.000 0.209 62 Q C -0.369 175.632 176.000 0.001 0.000 1.036 62 Q CA -1.171 54.627 55.803 -0.008 0.000 0.886 62 Q CB 1.013 29.774 28.738 0.040 0.000 2.058 62 Q HN 0.502 nan 8.270 nan 0.000 0.452 63 K N 0.558 120.971 120.400 0.021 0.000 2.401 63 K HA 0.080 4.401 4.320 0.002 0.000 0.278 63 K C -0.587 176.062 176.600 0.083 0.000 1.018 63 K CA 0.175 56.479 56.287 0.027 0.000 0.981 63 K CB 0.596 33.111 32.500 0.024 0.000 0.933 63 K HN 0.606 nan 8.250 nan 0.000 0.477 64 E N -0.302 119.962 120.200 0.107 0.000 3.673 64 E HA -0.206 4.145 4.350 0.002 0.000 0.309 64 E C -0.729 176.066 176.600 0.324 0.000 0.819 64 E CA 0.930 57.502 56.400 0.287 0.000 1.111 64 E CB -1.251 28.610 29.700 0.269 0.000 1.561 64 E HN 0.699 nan 8.360 nan 0.000 0.450 65 S N 0.515 116.342 115.700 0.211 0.000 2.572 65 S HA 0.253 4.724 4.470 0.002 0.000 0.279 65 S C 0.171 174.945 174.600 0.290 0.000 1.341 65 S CA 0.216 58.573 58.200 0.262 0.000 1.043 65 S CB 0.956 64.250 63.200 0.157 0.000 0.887 65 S HN 0.190 nan 8.310 nan 0.000 0.516 66 T N 3.960 118.729 114.554 0.358 0.000 2.786 66 T HA 0.466 4.817 4.350 0.002 0.000 0.283 66 T C -0.514 174.359 174.700 0.289 0.000 0.992 66 T CA -0.554 61.700 62.100 0.256 0.000 0.954 66 T CB 0.454 69.392 68.868 0.117 0.000 0.934 66 T HN 0.362 nan 8.240 nan 0.000 0.440 67 L N 3.649 124.975 121.223 0.171 0.000 2.282 67 L HA 0.494 4.835 4.340 0.002 0.000 0.288 67 L C -0.001 176.907 176.870 0.064 0.000 1.033 67 L CA -1.056 53.897 54.840 0.188 0.000 0.807 67 L CB 0.603 42.717 42.059 0.090 0.000 1.209 67 L HN 0.654 nan 8.230 nan 0.000 0.423 68 H N 2.769 121.896 119.070 0.095 0.000 2.582 68 H HA 0.439 4.996 4.556 0.002 0.000 0.345 68 H C -0.589 174.760 175.328 0.035 0.000 1.104 68 H CA -0.173 55.907 56.048 0.053 0.000 1.390 68 H CB 1.405 31.188 29.762 0.034 0.000 1.461 68 H HN 0.322 nan 8.280 nan 0.000 0.551 69 L N 3.689 124.986 121.223 0.123 0.000 2.372 69 L HA 0.374 4.715 4.340 0.002 0.000 0.274 69 L C -1.333 175.574 176.870 0.062 0.000 0.988 69 L CA -0.631 54.251 54.840 0.071 0.000 0.833 69 L CB 1.176 43.258 42.059 0.038 0.000 1.236 69 L HN 0.420 nan 8.230 nan 0.000 0.410 70 V N 6.064 126.008 119.914 0.050 0.000 2.461 70 V HA 0.256 4.377 4.120 0.002 0.000 0.275 70 V C 0.078 176.186 176.094 0.023 0.000 1.047 70 V CA -0.474 61.847 62.300 0.035 0.000 0.955 70 V CB 1.167 33.006 31.823 0.026 0.000 0.988 70 V HN 0.511 nan 8.190 nan 0.000 0.471 71 L N 6.054 127.290 121.223 0.020 0.000 2.334 71 L HA 0.365 4.706 4.340 0.002 0.000 0.286 71 L C 0.812 177.689 176.870 0.011 0.000 1.108 71 L CA 0.553 55.401 54.840 0.014 0.000 0.875 71 L CB -0.118 41.949 42.059 0.013 0.000 1.246 71 L HN 0.576 nan 8.230 nan 0.000 0.439 72 R N 0.000 120.506 120.500 0.010 0.000 2.786 72 R HA 0.000 4.341 4.340 0.002 0.000 0.208 72 R CA 0.000 56.105 56.100 0.008 0.000 0.921 72 R CB 0.000 30.304 30.300 0.007 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535