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 1ogw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQX DATA SEQUENCE EDGRTLSDYN IQKESTXHLV LRLRGG 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 0.000 176.239 176.300 -0.102 0.000 0.000 1 M CA 0.000 55.261 55.300 -0.064 0.000 0.000 1 M CB 0.000 32.568 32.600 -0.053 0.000 0.000 2 Q N 3.186 122.908 119.800 -0.130 0.000 2.243 2 Q HA 0.796 5.136 4.340 0.001 0.000 0.252 2 Q C -1.328 174.496 176.000 -0.292 0.000 0.909 2 Q CA -0.718 54.943 55.803 -0.236 0.000 0.922 2 Q CB 1.372 29.944 28.738 -0.278 0.000 1.215 2 Q HN 0.715 nan 8.270 nan 0.000 0.427 3 I N -0.826 119.528 120.570 -0.359 0.000 3.002 3 I HA 0.622 4.792 4.170 0.001 0.000 0.310 3 I C -1.358 174.452 176.117 -0.511 0.000 1.087 3 I CA -1.265 59.838 61.300 -0.329 0.000 1.017 3 I CB 1.747 39.650 38.000 -0.163 0.000 1.226 3 I HN 0.429 nan 8.210 nan 0.000 0.443 4 F N 2.189 122.112 119.950 -0.046 0.000 2.480 4 F HA 0.678 5.206 4.527 0.000 0.000 0.329 4 F C -0.242 175.520 175.800 -0.063 0.000 1.091 4 F CA -0.959 57.014 58.000 -0.044 0.000 0.972 4 F CB 2.157 41.135 39.000 -0.037 0.000 1.150 4 F HN 0.091 nan 8.300 nan 0.000 0.467 5 V N 2.951 122.930 119.914 0.108 0.000 2.349 5 V HA 0.279 4.399 4.120 0.001 0.000 0.284 5 V C -0.290 175.833 176.094 0.048 0.000 1.014 5 V CA -1.149 61.173 62.300 0.037 0.000 0.826 5 V CB 1.359 33.187 31.823 0.009 0.000 1.009 5 V HN 0.637 nan 8.190 nan 0.000 0.431 6 K N 3.772 124.179 120.400 0.011 0.000 2.285 6 K HA 0.434 4.754 4.320 0.001 0.000 0.286 6 K C 0.546 177.192 176.600 0.077 0.000 1.072 6 K CA -0.231 56.082 56.287 0.044 0.000 0.913 6 K CB 0.867 33.390 32.500 0.037 0.000 1.067 6 K HN 0.876 nan 8.250 nan 0.000 0.479 7 T N 0.733 115.325 114.554 0.064 0.000 2.849 7 T HA 0.182 4.532 4.350 0.001 0.000 0.276 7 T C 0.908 175.644 174.700 0.060 0.000 0.971 7 T CA -0.835 61.300 62.100 0.059 0.000 0.949 7 T CB 0.633 69.525 68.868 0.040 0.000 1.093 7 T HN 0.370 nan 8.240 nan 0.000 0.545 8 L N 1.265 122.516 121.223 0.047 0.000 2.599 8 L HA 0.167 4.507 4.340 0.001 0.000 0.230 8 L C 2.717 179.602 176.870 0.026 0.000 1.141 8 L CA 1.460 56.321 54.840 0.036 0.000 0.877 8 L CB -1.121 40.953 42.059 0.026 0.000 1.009 8 L HN 1.071 nan 8.230 nan 0.000 0.447 9 T N -4.810 109.760 114.554 0.025 0.000 3.088 9 T HA 0.232 4.582 4.350 0.001 0.000 0.259 9 T C 1.524 176.236 174.700 0.019 0.000 1.122 9 T CA 0.676 62.788 62.100 0.019 0.000 1.095 9 T CB 0.145 69.023 68.868 0.018 0.000 0.930 9 T HN 0.367 nan 8.240 nan 0.000 0.508 10 G N 0.895 109.710 108.800 0.025 0.000 2.179 10 G HA2 -0.207 3.753 3.960 0.001 0.000 0.220 10 G HA3 -0.207 3.753 3.960 0.001 0.000 0.220 10 G C -0.089 174.826 174.900 0.024 0.000 0.990 10 G CA 0.043 45.157 45.100 0.022 0.000 0.646 10 G HN 0.783 nan 8.290 nan 0.000 0.517 11 K N 1.065 121.481 120.400 0.027 0.000 2.172 11 K HA 0.591 4.912 4.320 0.001 0.000 0.276 11 K C -0.703 175.922 176.600 0.041 0.000 1.013 11 K CA -0.115 56.191 56.287 0.031 0.000 0.913 11 K CB 0.732 33.248 32.500 0.027 0.000 1.055 11 K HN 0.043 nan 8.250 nan 0.000 0.461 12 T N 5.019 119.603 114.554 0.051 0.000 2.792 12 T HA 0.393 4.743 4.350 0.001 0.000 0.280 12 T C -0.322 174.436 174.700 0.096 0.000 0.990 12 T CA -0.671 61.476 62.100 0.078 0.000 0.960 12 T CB 0.457 69.377 68.868 0.086 0.000 0.939 12 T HN 0.610 nan 8.240 nan 0.000 0.439 13 I N 0.042 120.665 120.570 0.087 0.000 2.750 13 I HA 0.827 4.998 4.170 0.001 0.000 0.308 13 I C -0.156 175.990 176.117 0.049 0.000 1.016 13 I CA -0.500 60.838 61.300 0.063 0.000 1.098 13 I CB 2.018 40.033 38.000 0.025 0.000 1.279 13 I HN 0.321 nan 8.210 nan 0.000 0.454 14 T N 4.929 119.474 114.554 -0.014 0.000 2.895 14 T HA 0.714 5.065 4.350 0.001 0.000 0.283 14 T C -0.475 174.141 174.700 -0.141 0.000 1.014 14 T CA -0.482 61.525 62.100 -0.155 0.000 1.037 14 T CB 1.125 69.877 68.868 -0.194 0.000 1.006 14 T HN 0.442 nan 8.240 nan 0.000 0.468 15 L N 1.934 123.042 121.223 -0.192 0.000 2.388 15 L HA 0.621 4.961 4.340 0.001 0.000 0.264 15 L C -0.507 176.271 176.870 -0.152 0.000 0.998 15 L CA -1.141 53.617 54.840 -0.137 0.000 0.817 15 L CB 2.264 44.258 42.059 -0.109 0.000 1.338 15 L HN 0.471 nan 8.230 nan 0.000 0.414 16 E N 2.187 122.323 120.200 -0.108 0.000 2.156 16 E HA 0.576 4.926 4.350 0.001 0.000 0.279 16 E C -1.157 175.397 176.600 -0.078 0.000 0.965 16 E CA -0.496 55.846 56.400 -0.096 0.000 0.789 16 E CB 1.538 31.194 29.700 -0.074 0.000 1.098 16 E HN 0.386 nan 8.360 nan 0.000 0.397 17 V N 0.869 120.736 119.914 -0.079 0.000 3.159 17 V HA 0.698 4.819 4.120 0.001 0.000 0.308 17 V C -0.838 175.223 176.094 -0.055 0.000 1.190 17 V CA -0.974 61.287 62.300 -0.065 0.000 1.037 17 V CB 2.169 33.947 31.823 -0.075 0.000 1.060 17 V HN 0.563 nan 8.190 nan 0.000 0.437 18 E N 1.693 121.866 120.200 -0.044 0.000 2.207 18 E HA 0.461 4.812 4.350 0.001 0.000 0.270 18 E C -2.306 174.272 176.600 -0.036 0.000 0.927 18 E CA -2.090 54.288 56.400 -0.037 0.000 0.799 18 E CB 2.113 31.796 29.700 -0.028 0.000 1.172 18 E HN 0.505 nan 8.360 nan 0.000 0.404 19 P HA -0.150 nan 4.420 nan 0.000 0.221 19 P C 1.102 178.391 177.300 -0.019 0.000 1.145 19 P CA 1.292 64.374 63.100 -0.029 0.000 0.795 19 P CB 0.236 31.922 31.700 -0.024 0.000 0.775 20 S N -2.562 113.128 115.700 -0.017 0.000 2.561 20 S HA -0.022 4.449 4.470 0.001 0.000 0.225 20 S C 0.680 175.274 174.600 -0.011 0.000 0.977 20 S CA 0.124 58.316 58.200 -0.013 0.000 0.926 20 S CB -0.874 62.319 63.200 -0.013 0.000 0.769 20 S HN 0.056 nan 8.310 nan 0.000 0.533 21 D N 3.666 124.057 120.400 -0.015 0.000 2.414 21 D HA 0.220 4.860 4.640 0.001 0.000 0.242 21 D C 0.669 176.968 176.300 -0.001 0.000 1.129 21 D CA 0.433 54.425 54.000 -0.012 0.000 0.885 21 D CB 1.167 41.954 40.800 -0.022 0.000 1.198 21 D HN 0.458 nan 8.370 nan 0.000 0.437 22 T N -0.705 113.851 114.554 0.004 0.000 2.860 22 T HA 0.100 4.451 4.350 0.001 0.000 0.299 22 T C 1.727 176.438 174.700 0.018 0.000 1.045 22 T CA -0.849 61.262 62.100 0.018 0.000 1.071 22 T CB 0.725 69.602 68.868 0.016 0.000 0.985 22 T HN 0.096 nan 8.240 nan 0.000 0.537 23 I N 0.790 121.383 120.570 0.040 0.000 2.264 23 I HA -0.111 4.059 4.170 0.001 0.000 0.248 23 I C 2.545 178.667 176.117 0.009 0.000 1.111 23 I CA 1.328 62.642 61.300 0.023 0.000 1.382 23 I CB -1.519 36.510 38.000 0.047 0.000 1.060 23 I HN 0.948 nan 8.210 nan 0.000 0.418 24 E N 0.968 121.178 120.200 0.015 0.000 2.070 24 E HA -0.281 4.069 4.350 0.001 0.000 0.197 24 E C 2.149 178.749 176.600 0.000 0.000 1.004 24 E CA 1.587 57.992 56.400 0.008 0.000 0.805 24 E CB -0.182 29.524 29.700 0.011 0.000 0.744 24 E HN 0.466 nan 8.360 nan 0.000 0.451 25 N N 0.005 118.704 118.700 -0.002 0.000 2.166 25 N HA -0.155 4.586 4.740 0.001 0.000 0.186 25 N C 1.925 177.426 175.510 -0.015 0.000 1.019 25 N CA 1.411 54.456 53.050 -0.008 0.000 0.856 25 N CB 0.102 38.583 38.487 -0.009 0.000 0.993 25 N HN 0.081 nan 8.380 nan 0.000 0.426 26 V N 1.654 121.557 119.914 -0.018 0.000 2.343 26 V HA -0.210 3.911 4.120 0.001 0.000 0.247 26 V C 2.271 178.351 176.094 -0.023 0.000 1.051 26 V CA 1.594 63.877 62.300 -0.029 0.000 1.036 26 V CB -0.397 31.402 31.823 -0.040 0.000 0.654 26 V HN 0.320 nan 8.190 nan 0.000 0.451 27 K N 0.242 120.632 120.400 -0.016 0.000 2.097 27 K HA -0.094 4.227 4.320 0.001 0.000 0.206 27 K C 2.301 178.896 176.600 -0.009 0.000 1.049 27 K CA 1.361 57.641 56.287 -0.011 0.000 0.933 27 K CB -0.388 32.109 32.500 -0.005 0.000 0.717 27 K HN 0.484 nan 8.250 nan 0.000 0.442 28 A N 2.002 124.817 122.820 -0.009 0.000 1.902 28 A HA -0.191 4.129 4.320 0.001 0.000 0.217 28 A C 1.847 179.424 177.584 -0.012 0.000 1.181 28 A CA 1.465 53.497 52.037 -0.009 0.000 0.623 28 A CB -0.261 18.734 19.000 -0.008 0.000 0.818 28 A HN 0.190 nan 8.150 nan 0.000 0.443 29 K N -0.481 119.908 120.400 -0.017 0.000 2.147 29 K HA -0.032 4.288 4.320 0.001 0.000 0.205 29 K C 1.704 178.292 176.600 -0.020 0.000 1.049 29 K CA 1.402 57.676 56.287 -0.022 0.000 0.936 29 K CB -0.324 32.158 32.500 -0.031 0.000 0.722 29 K HN 0.547 nan 8.250 nan 0.000 0.446 30 I N 1.019 121.579 120.570 -0.018 0.000 2.353 30 I HA -0.255 3.916 4.170 0.001 0.000 0.248 30 I C 2.784 178.896 176.117 -0.008 0.000 1.119 30 I CA 1.039 62.331 61.300 -0.013 0.000 1.417 30 I CB -0.182 37.811 38.000 -0.011 0.000 1.078 30 I HN 0.256 nan 8.210 nan 0.000 0.421 31 Q N 0.944 120.740 119.800 -0.007 0.000 2.124 31 Q HA -0.246 4.094 4.340 0.001 0.000 0.202 31 Q C 1.580 177.577 176.000 -0.005 0.000 0.977 31 Q CA 1.714 57.515 55.803 -0.004 0.000 0.850 31 Q CB 0.069 28.805 28.738 -0.004 0.000 0.901 31 Q HN 0.418 nan 8.270 nan 0.000 0.429 32 D N 0.278 120.673 120.400 -0.008 0.000 2.182 32 D HA -0.153 4.488 4.640 0.001 0.000 0.201 32 D C 1.572 177.866 176.300 -0.009 0.000 0.986 32 D CA 1.261 55.256 54.000 -0.009 0.000 0.847 32 D CB 0.055 40.848 40.800 -0.012 0.000 0.942 32 D HN 0.247 nan 8.370 nan 0.000 0.467 33 K N -0.293 120.102 120.400 -0.009 0.000 2.276 33 K HA 0.012 4.333 4.320 0.001 0.000 0.198 33 K C 1.328 177.926 176.600 -0.004 0.000 1.052 33 K CA 0.605 56.888 56.287 -0.008 0.000 0.984 33 K CB 0.609 33.101 32.500 -0.013 0.000 0.836 33 K HN -0.212 nan 8.250 nan 0.000 0.490 34 E N -1.204 118.995 120.200 -0.002 0.000 2.485 34 E HA 0.169 4.520 4.350 0.001 0.000 0.213 34 E C 0.654 177.255 176.600 0.002 0.000 0.923 34 E CA 0.690 57.091 56.400 0.002 0.000 1.054 34 E CB 1.523 31.225 29.700 0.004 0.000 1.077 34 E HN 0.431 nan 8.360 nan 0.000 0.509 35 G N 1.723 110.523 108.800 0.000 0.000 2.176 35 G HA2 -0.280 3.680 3.960 0.001 0.000 0.253 35 G HA3 -0.280 3.680 3.960 0.001 0.000 0.253 35 G C 0.351 175.252 174.900 0.002 0.000 0.979 35 G CA 0.255 45.356 45.100 0.001 0.000 0.641 35 G HN 0.236 nan 8.290 nan 0.000 0.530 36 I N 2.634 123.205 120.570 0.002 0.000 2.452 36 I HA 0.262 4.433 4.170 0.001 0.000 0.287 36 I C -1.770 174.349 176.117 0.002 0.000 1.079 36 I CA -2.033 59.269 61.300 0.003 0.000 1.387 36 I CB 0.926 38.929 38.000 0.005 0.000 1.404 36 I HN -0.126 nan 8.210 nan 0.000 0.522 37 P HA 0.049 nan 4.420 nan 0.000 0.265 37 P C -2.062 175.240 177.300 0.003 0.000 1.193 37 P CA -0.975 62.127 63.100 0.002 0.000 0.765 37 P CB 0.160 31.862 31.700 0.003 0.000 0.823 38 P HA -0.231 nan 4.420 nan 0.000 0.216 38 P C 0.753 178.055 177.300 0.004 0.000 1.150 38 P CA 1.667 64.768 63.100 0.002 0.000 0.843 38 P CB -0.293 31.408 31.700 0.002 0.000 0.787 39 D N -1.402 119.001 120.400 0.005 0.000 2.371 39 D HA -0.159 4.481 4.640 0.001 0.000 0.221 39 D C 1.552 177.856 176.300 0.006 0.000 0.986 39 D CA 0.724 54.727 54.000 0.006 0.000 0.899 39 D CB -0.789 40.014 40.800 0.006 0.000 0.902 39 D HN 0.248 nan 8.370 nan 0.000 0.530 40 Q N -0.481 119.323 119.800 0.006 0.000 2.392 40 Q HA 0.092 4.432 4.340 0.001 0.000 0.203 40 Q C 0.077 176.082 176.000 0.008 0.000 0.917 40 Q CA 0.179 55.986 55.803 0.007 0.000 0.939 40 Q CB 0.370 29.112 28.738 0.007 0.000 1.063 40 Q HN 0.461 nan 8.270 nan 0.000 0.516 41 Q N 1.286 121.090 119.800 0.008 0.000 2.303 41 Q HA 0.302 4.643 4.340 0.001 0.000 0.257 41 Q C -0.614 175.391 176.000 0.009 0.000 0.941 41 Q CA -0.223 55.585 55.803 0.009 0.000 0.931 41 Q CB 1.426 30.167 28.738 0.005 0.000 1.215 41 Q HN 0.014 nan 8.270 nan 0.000 0.437 42 R N 4.045 124.553 120.500 0.013 0.000 2.310 42 R HA 0.424 4.765 4.340 0.001 0.000 0.324 42 R C -1.406 174.905 176.300 0.018 0.000 0.955 42 R CA -0.412 55.696 56.100 0.013 0.000 0.830 42 R CB 0.598 30.907 30.300 0.015 0.000 1.154 42 R HN 0.600 nan 8.270 nan 0.000 0.458 43 L N 6.264 127.491 121.223 0.006 0.000 2.307 43 L HA 0.538 4.879 4.340 0.001 0.000 0.284 43 L C -0.379 176.497 176.870 0.010 0.000 1.023 43 L CA -0.793 54.051 54.840 0.007 0.000 0.810 43 L CB 1.812 43.854 42.059 -0.027 0.000 1.231 43 L HN 0.581 nan 8.230 nan 0.000 0.423 44 I N 2.950 123.564 120.570 0.073 0.000 2.545 44 I HA 0.454 4.625 4.170 0.001 0.000 0.292 44 I C -1.167 175.077 176.117 0.211 0.000 1.040 44 I CA -0.522 60.839 61.300 0.103 0.000 1.068 44 I CB 2.273 40.338 38.000 0.108 0.000 1.251 44 I HN 0.360 nan 8.210 nan 0.000 0.424 45 F N 5.290 125.224 119.950 -0.025 0.000 2.588 45 F HA 0.638 5.165 4.527 -0.000 0.000 0.314 45 F C 0.410 176.223 175.800 0.022 0.000 1.134 45 F CA -0.486 57.515 58.000 0.001 0.000 0.961 45 F CB 1.870 40.825 39.000 -0.074 0.000 1.239 45 F HN 0.655 nan 8.300 nan 0.000 0.448 46 A N 3.692 126.174 122.820 -0.564 0.000 2.745 46 A HA 0.150 4.470 4.320 0.001 0.000 0.296 46 A C 1.638 179.137 177.584 -0.142 0.000 1.500 46 A CA 1.535 53.309 52.037 -0.438 0.000 0.766 46 A CB -2.236 16.455 19.000 -0.516 0.000 1.030 46 A HN 2.780 nan 8.150 nan 0.000 0.489 47 G N -1.962 106.789 108.800 -0.082 0.000 2.168 47 G HA2 -0.304 3.656 3.960 0.001 0.000 0.263 47 G HA3 -0.304 3.656 3.960 0.001 0.000 0.263 47 G C 0.049 174.950 174.900 0.002 0.000 0.977 47 G CA 1.281 46.359 45.100 -0.036 0.000 0.659 47 G HN 1.283 nan 8.290 nan 0.000 0.533 48 K N 0.280 120.696 120.400 0.025 0.000 2.244 48 K HA 0.529 4.850 4.320 0.001 0.000 0.260 48 K C 0.410 177.019 176.600 0.016 0.000 0.951 48 K CA -0.647 55.671 56.287 0.053 0.000 0.826 48 K CB 1.910 34.486 32.500 0.126 0.000 1.108 48 K HN 0.336 nan 8.250 nan 0.000 0.433 52 D N 1.671 122.111 120.400 0.067 0.000 2.158 52 D HA -0.136 4.504 4.640 0.001 0.000 0.197 52 D C 1.785 178.117 176.300 0.053 0.000 0.995 52 D CA 1.812 55.842 54.000 0.049 0.000 0.846 52 D CB -0.034 40.785 40.800 0.031 0.000 0.941 52 D HN 0.610 nan 8.370 nan 0.000 0.456 53 G N -0.669 108.163 108.800 0.053 0.000 2.712 53 G HA2 -0.078 3.882 3.960 0.001 0.000 0.212 53 G HA3 -0.078 3.882 3.960 0.001 0.000 0.212 53 G C 1.018 175.941 174.900 0.039 0.000 1.142 53 G CA -0.157 44.966 45.100 0.038 0.000 0.789 53 G HN 0.072 nan 8.290 nan 0.000 0.535 54 R N 0.346 120.888 120.500 0.069 0.000 2.583 54 R HA 0.529 4.870 4.340 0.001 0.000 0.268 54 R C 0.699 177.048 176.300 0.081 0.000 1.101 54 R CA 0.038 56.170 56.100 0.054 0.000 1.180 54 R CB 0.557 30.897 30.300 0.066 0.000 1.128 54 R HN 0.169 nan 8.270 nan 0.000 0.568 55 T N -1.799 112.782 114.554 0.044 0.000 2.952 55 T HA 0.309 4.659 4.350 0.001 0.000 0.286 55 T C 1.498 176.265 174.700 0.111 0.000 1.024 55 T CA -0.872 61.260 62.100 0.053 0.000 1.029 55 T CB 0.746 69.619 68.868 0.009 0.000 1.094 55 T HN 0.388 nan 8.240 nan 0.000 0.515 56 L N 1.144 122.408 121.223 0.068 0.000 2.043 56 L HA -0.154 4.186 4.340 0.001 0.000 0.212 56 L C 3.153 180.052 176.870 0.048 0.000 1.075 56 L CA 1.898 56.767 54.840 0.049 0.000 0.752 56 L CB -0.870 41.163 42.059 -0.043 0.000 0.891 56 L HN 0.957 nan 8.230 nan 0.000 0.432 57 S N -1.109 114.598 115.700 0.012 0.000 2.399 57 S HA -0.205 4.265 4.470 0.001 0.000 0.231 57 S C 1.561 176.153 174.600 -0.014 0.000 1.022 57 S CA 1.297 59.496 58.200 -0.001 0.000 0.983 57 S CB -0.474 62.719 63.200 -0.012 0.000 0.803 57 S HN 0.380 nan 8.310 nan 0.000 0.480 58 D N 0.846 121.211 120.400 -0.059 0.000 2.182 58 D HA -0.076 4.564 4.640 0.001 0.000 0.201 58 D C 0.987 177.138 176.300 -0.249 0.000 0.986 58 D CA 1.162 55.049 54.000 -0.188 0.000 0.847 58 D CB -0.337 40.273 40.800 -0.318 0.000 0.942 58 D HN 0.656 nan 8.370 nan 0.000 0.467 59 Y N -0.404 119.906 120.300 0.016 0.000 2.457 59 Y HA 0.079 4.630 4.550 0.001 0.000 0.263 59 Y C 0.649 176.606 175.900 0.095 0.000 1.164 59 Y CA -0.339 57.800 58.100 0.064 0.000 1.274 59 Y CB 0.142 38.635 38.460 0.054 0.000 1.097 59 Y HN -0.184 nan 8.280 nan 0.000 0.523 60 N N 0.962 119.748 118.700 0.144 0.000 2.735 60 N HA -0.231 4.510 4.740 0.001 0.000 0.248 60 N C -0.944 174.634 175.510 0.113 0.000 1.083 60 N CA 0.313 53.439 53.050 0.126 0.000 0.703 60 N CB -1.495 37.088 38.487 0.161 0.000 1.005 60 N HN 0.379 nan 8.380 nan 0.000 0.550 61 I N 1.067 121.599 120.570 -0.063 0.000 2.363 61 I HA 0.075 4.245 4.170 0.001 0.000 0.292 61 I C 0.841 176.884 176.117 -0.122 0.000 1.075 61 I CA -0.265 60.848 61.300 -0.312 0.000 1.333 61 I CB 0.702 38.352 38.000 -0.584 0.000 1.415 61 I HN 0.124 nan 8.210 nan 0.000 0.502 62 Q N 5.852 125.631 119.800 -0.034 0.000 2.169 62 Q HA 0.314 4.655 4.340 0.001 0.000 0.234 62 Q C -0.218 175.782 176.000 -0.001 0.000 0.980 62 Q CA -0.928 54.878 55.803 0.005 0.000 0.941 62 Q CB 1.057 29.826 28.738 0.052 0.000 1.199 62 Q HN 0.521 nan 8.270 nan 0.000 0.496 63 K N 1.008 121.413 120.400 0.008 0.000 2.485 63 K HA -0.049 4.271 4.320 0.001 0.000 0.277 63 K C -0.336 176.297 176.600 0.055 0.000 0.990 63 K CA 0.141 56.432 56.287 0.008 0.000 0.994 63 K CB 0.448 32.952 32.500 0.007 0.000 0.906 63 K HN 0.402 nan 8.250 nan 0.000 0.488 64 E N -0.710 119.528 120.200 0.063 0.000 3.628 64 E HA -0.162 4.189 4.350 0.001 0.000 0.309 64 E C -0.785 175.990 176.600 0.291 0.000 0.839 64 E CA 1.070 57.602 56.400 0.221 0.000 1.123 64 E CB -2.160 27.680 29.700 0.233 0.000 1.568 64 E HN 0.714 nan 8.360 nan 0.000 0.440 65 S N 0.375 116.183 115.700 0.180 0.000 2.584 65 S HA 0.394 4.864 4.470 0.001 0.000 0.270 65 S C 0.699 175.445 174.600 0.244 0.000 1.346 65 S CA 0.216 58.541 58.200 0.209 0.000 1.018 65 S CB 1.243 64.508 63.200 0.109 0.000 0.899 65 S HN 0.219 nan 8.310 nan 0.000 0.542 69 L N 3.704 125.001 121.223 0.123 0.000 2.280 69 L HA 0.517 4.858 4.340 0.001 0.000 0.287 69 L C -1.104 175.805 176.870 0.065 0.000 1.023 69 L CA -0.465 54.417 54.840 0.070 0.000 0.819 69 L CB 1.105 43.189 42.059 0.042 0.000 1.212 69 L HN 0.356 nan 8.230 nan 0.000 0.420 70 V N 6.203 126.146 119.914 0.049 0.000 2.513 70 V HA 0.471 4.592 4.120 0.001 0.000 0.299 70 V C -0.011 176.096 176.094 0.023 0.000 1.035 70 V CA -0.672 61.647 62.300 0.033 0.000 0.889 70 V CB 1.799 33.638 31.823 0.025 0.000 0.988 70 V HN 0.592 nan 8.190 nan 0.000 0.440 71 L N 5.509 126.742 121.223 0.018 0.000 2.295 71 L HA 0.656 4.997 4.340 0.001 0.000 0.285 71 L C 0.411 177.288 176.870 0.011 0.000 1.035 71 L CA -0.618 54.230 54.840 0.014 0.000 0.806 71 L CB 1.407 43.474 42.059 0.013 0.000 1.214 71 L HN 0.758 nan 8.230 nan 0.000 0.426 72 R N 2.480 122.985 120.500 0.009 0.000 2.691 72 R HA 0.599 4.940 4.340 0.001 0.000 0.259 72 R C 0.683 176.987 176.300 0.007 0.000 1.048 72 R CA -0.850 55.255 56.100 0.008 0.000 1.086 72 R CB 1.007 31.311 30.300 0.008 0.000 1.166 72 R HN 0.420 nan 8.270 nan 0.000 0.526 73 L N -1.170 120.056 121.223 0.006 0.000 3.419 73 L HA -0.407 3.934 4.340 0.001 0.000 0.211 73 L C 1.029 177.902 176.870 0.005 0.000 4.425 73 L CA 2.929 57.772 54.840 0.005 0.000 0.584 73 L CB -0.859 41.203 42.059 0.005 0.000 3.534 73 L HN 0.971 nan 8.230 nan 0.000 0.751 74 R N -1.210 119.293 120.500 0.005 0.000 2.164 74 R HA 0.362 4.702 4.340 0.001 0.000 0.198 74 R C 1.749 178.052 176.300 0.005 0.000 1.028 74 R CA 0.677 56.780 56.100 0.005 0.000 1.083 74 R CB -0.285 30.017 30.300 0.005 0.000 1.026 74 R HN 0.588 nan 8.270 nan 0.000 0.514 75 G N 0.585 109.389 108.800 0.006 0.000 3.088 75 G HA2 0.220 4.181 3.960 0.001 0.000 0.212 75 G HA3 0.220 4.181 3.960 0.001 0.000 0.212 75 G C 0.207 175.112 174.900 0.008 0.000 1.173 75 G CA 0.361 45.465 45.100 0.007 0.000 0.779 75 G HN 0.338 nan 8.290 nan 0.000 0.540 76 G N 0.000 108.804 108.800 0.007 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 76 G CA 0.000 45.104 45.100 0.006 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925