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 2qho_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 176.225 176.300 -0.126 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.551 32.600 -0.081 0.000 0.000 2 Q N 2.973 122.673 119.800 -0.167 0.000 2.256 2 Q HA 0.793 5.134 4.340 0.001 0.000 0.254 2 Q C -1.359 174.396 176.000 -0.408 0.000 0.916 2 Q CA -0.717 54.924 55.803 -0.269 0.000 0.932 2 Q CB 1.341 29.910 28.738 -0.281 0.000 1.207 2 Q HN 0.712 nan 8.270 nan 0.000 0.426 3 I N -0.464 119.841 120.570 -0.442 0.000 3.002 3 I HA 0.637 4.807 4.170 0.001 0.000 0.310 3 I C -1.403 174.363 176.117 -0.585 0.000 1.087 3 I CA -1.327 59.683 61.300 -0.483 0.000 1.017 3 I CB 1.829 39.687 38.000 -0.238 0.000 1.226 3 I HN 0.499 nan 8.210 nan 0.000 0.443 4 F N 2.324 122.250 119.950 -0.040 0.000 2.480 4 F HA 0.692 5.219 4.527 0.001 0.000 0.329 4 F C -0.291 175.468 175.800 -0.069 0.000 1.091 4 F CA -1.097 56.876 58.000 -0.044 0.000 0.972 4 F CB 2.201 41.178 39.000 -0.038 0.000 1.150 4 F HN 0.100 nan 8.300 nan 0.000 0.467 5 V N 2.817 122.810 119.914 0.132 0.000 2.407 5 V HA 0.382 4.503 4.120 0.001 0.000 0.291 5 V C -0.526 175.590 176.094 0.036 0.000 1.018 5 V CA -0.884 61.438 62.300 0.037 0.000 0.842 5 V CB 1.541 33.375 31.823 0.018 0.000 0.996 5 V HN 0.575 nan 8.190 nan 0.000 0.426 6 K N 2.911 123.302 120.400 -0.015 0.000 2.206 6 K HA 0.640 4.961 4.320 0.001 0.000 0.264 6 K C 0.419 177.061 176.600 0.071 0.000 0.967 6 K CA -0.302 55.997 56.287 0.021 0.000 0.844 6 K CB 1.583 34.089 32.500 0.010 0.000 1.099 6 K HN 0.883 nan 8.250 nan 0.000 0.441 7 T N 0.554 115.146 114.554 0.064 0.000 2.788 7 T HA 0.106 4.457 4.350 0.001 0.000 0.280 7 T C 1.114 175.861 174.700 0.079 0.000 0.984 7 T CA -0.703 61.436 62.100 0.065 0.000 0.972 7 T CB 0.499 69.391 68.868 0.040 0.000 1.039 7 T HN 0.410 nan 8.240 nan 0.000 0.530 8 L N 0.424 121.681 121.223 0.058 0.000 2.131 8 L HA 0.046 4.387 4.340 0.001 0.000 0.210 8 L C 2.563 179.452 176.870 0.031 0.000 1.092 8 L CA 1.984 56.850 54.840 0.043 0.000 0.759 8 L CB -1.283 40.790 42.059 0.023 0.000 0.903 8 L HN 0.951 nan 8.230 nan 0.000 0.435 9 T N -1.194 113.377 114.554 0.028 0.000 3.100 9 T HA 0.244 4.595 4.350 0.001 0.000 0.253 9 T C 1.220 175.932 174.700 0.019 0.000 1.118 9 T CA 0.783 62.894 62.100 0.018 0.000 1.058 9 T CB -0.153 68.723 68.868 0.014 0.000 0.953 9 T HN 0.702 nan 8.240 nan 0.000 0.515 10 G N 1.652 110.472 108.800 0.033 0.000 2.179 10 G HA2 -0.225 3.736 3.960 0.001 0.000 0.220 10 G HA3 -0.225 3.736 3.960 0.001 0.000 0.220 10 G C 0.194 175.101 174.900 0.011 0.000 0.990 10 G CA 0.182 45.298 45.100 0.026 0.000 0.646 10 G HN 0.622 nan 8.290 nan 0.000 0.517 11 K N 1.859 122.268 120.400 0.014 0.000 2.472 11 K HA 0.462 4.782 4.320 0.001 0.000 0.280 11 K C 0.001 176.609 176.600 0.014 0.000 1.028 11 K CA 0.803 57.096 56.287 0.010 0.000 1.045 11 K CB 0.271 32.780 32.500 0.015 0.000 0.902 11 K HN 0.071 nan 8.250 nan 0.000 0.478 12 T N 6.036 120.593 114.554 0.006 0.000 2.794 12 T HA 0.449 4.800 4.350 0.001 0.000 0.280 12 T C -0.162 174.572 174.700 0.057 0.000 0.987 12 T CA -0.629 61.484 62.100 0.020 0.000 0.993 12 T CB 0.354 69.201 68.868 -0.035 0.000 0.939 12 T HN 0.478 nan 8.240 nan 0.000 0.449 13 I N 2.922 123.544 120.570 0.087 0.000 2.378 13 I HA 0.326 4.497 4.170 0.001 0.000 0.291 13 I C 0.258 176.459 176.117 0.140 0.000 0.992 13 I CA -0.745 60.605 61.300 0.084 0.000 1.154 13 I CB 1.835 39.866 38.000 0.051 0.000 1.315 13 I HN 0.476 nan 8.210 nan 0.000 0.448 14 T N 7.154 121.784 114.554 0.126 0.000 2.829 14 T HA 0.622 4.972 4.350 0.001 0.000 0.282 14 T C -0.160 174.534 174.700 -0.009 0.000 0.990 14 T CA -0.427 61.727 62.100 0.091 0.000 1.028 14 T CB 1.269 70.212 68.868 0.126 0.000 0.951 14 T HN 0.288 nan 8.240 nan 0.000 0.460 15 L N 2.319 123.493 121.223 -0.081 0.000 2.354 15 L HA 0.526 4.867 4.340 0.001 0.000 0.269 15 L C -0.010 176.795 176.870 -0.109 0.000 1.005 15 L CA -1.080 53.714 54.840 -0.078 0.000 0.819 15 L CB 2.016 44.033 42.059 -0.070 0.000 1.311 15 L HN 0.436 nan 8.230 nan 0.000 0.423 16 E N 2.881 123.035 120.200 -0.077 0.000 2.134 16 E HA 0.482 4.833 4.350 0.001 0.000 0.278 16 E C -0.791 175.768 176.600 -0.068 0.000 0.959 16 E CA -0.151 56.203 56.400 -0.077 0.000 0.783 16 E CB 2.243 31.910 29.700 -0.055 0.000 1.095 16 E HN 0.413 nan 8.360 nan 0.000 0.399 17 V N -0.057 119.811 119.914 -0.077 0.000 3.182 17 V HA 0.609 4.729 4.120 0.001 0.000 0.308 17 V C -0.466 175.592 176.094 -0.060 0.000 1.240 17 V CA -1.015 61.245 62.300 -0.066 0.000 1.063 17 V CB 2.651 34.428 31.823 -0.078 0.000 1.076 17 V HN 0.307 nan 8.190 nan 0.000 0.446 18 E N 1.540 121.710 120.200 -0.050 0.000 2.227 18 E HA 0.507 4.857 4.350 0.001 0.000 0.268 18 E C -2.158 174.415 176.600 -0.044 0.000 0.907 18 E CA -2.323 54.051 56.400 -0.044 0.000 0.786 18 E CB 2.219 31.899 29.700 -0.033 0.000 1.191 18 E HN 0.546 nan 8.360 nan 0.000 0.411 19 P HA -0.199 nan 4.420 nan 0.000 0.217 19 P C 1.023 178.303 177.300 -0.032 0.000 1.148 19 P CA 1.532 64.608 63.100 -0.040 0.000 0.834 19 P CB 0.221 31.901 31.700 -0.033 0.000 0.783 20 S N -2.462 113.221 115.700 -0.028 0.000 2.562 20 S HA -0.008 4.463 4.470 0.001 0.000 0.221 20 S C 0.657 175.246 174.600 -0.020 0.000 0.975 20 S CA -0.163 58.023 58.200 -0.023 0.000 0.918 20 S CB -0.912 62.276 63.200 -0.021 0.000 0.772 20 S HN 0.024 nan 8.310 nan 0.000 0.531 21 D N 3.797 124.183 120.400 -0.023 0.000 2.488 21 D HA 0.167 4.808 4.640 0.001 0.000 0.238 21 D C 0.788 177.084 176.300 -0.008 0.000 1.138 21 D CA 0.669 54.658 54.000 -0.019 0.000 0.873 21 D CB 0.994 41.778 40.800 -0.027 0.000 1.183 21 D HN 0.511 nan 8.370 nan 0.000 0.458 22 T N -0.782 113.772 114.554 -0.001 0.000 2.849 22 T HA 0.167 4.517 4.350 0.001 0.000 0.284 22 T C 1.745 176.457 174.700 0.020 0.000 1.004 22 T CA -0.890 61.219 62.100 0.016 0.000 1.021 22 T CB 0.754 69.631 68.868 0.015 0.000 1.013 22 T HN 0.124 nan 8.240 nan 0.000 0.527 23 I N 0.378 120.975 120.570 0.045 0.000 2.286 23 I HA -0.070 4.101 4.170 0.001 0.000 0.248 23 I C 2.578 178.702 176.117 0.013 0.000 1.115 23 I CA 1.339 62.656 61.300 0.028 0.000 1.392 23 I CB -1.556 36.474 38.000 0.050 0.000 1.065 23 I HN 0.785 nan 8.210 nan 0.000 0.418 24 E N 1.915 122.126 120.200 0.019 0.000 2.070 24 E HA -0.228 4.123 4.350 0.001 0.000 0.197 24 E C 1.873 178.475 176.600 0.002 0.000 1.004 24 E CA 1.613 58.019 56.400 0.010 0.000 0.805 24 E CB -0.244 29.463 29.700 0.012 0.000 0.744 24 E HN 0.380 nan 8.360 nan 0.000 0.451 25 N N -0.311 118.389 118.700 -0.000 0.000 2.149 25 N HA -0.133 4.608 4.740 0.001 0.000 0.188 25 N C 1.859 177.361 175.510 -0.012 0.000 1.019 25 N CA 1.508 54.554 53.050 -0.007 0.000 0.857 25 N CB -0.396 38.085 38.487 -0.010 0.000 0.997 25 N HN 0.118 nan 8.380 nan 0.000 0.426 26 V N 1.369 121.273 119.914 -0.015 0.000 2.427 26 V HA -0.168 3.953 4.120 0.001 0.000 0.248 26 V C 2.112 178.196 176.094 -0.016 0.000 1.051 26 V CA 1.414 63.700 62.300 -0.023 0.000 1.048 26 V CB -0.391 31.412 31.823 -0.035 0.000 0.666 26 V HN 0.289 nan 8.190 nan 0.000 0.456 27 K N 0.525 120.919 120.400 -0.010 0.000 2.097 27 K HA -0.066 4.255 4.320 0.001 0.000 0.205 27 K C 2.299 178.896 176.600 -0.004 0.000 1.050 27 K CA 1.359 57.643 56.287 -0.005 0.000 0.938 27 K CB -0.387 32.113 32.500 -0.000 0.000 0.718 27 K HN 0.471 nan 8.250 nan 0.000 0.442 28 A N 1.825 124.643 122.820 -0.005 0.000 1.969 28 A HA -0.181 4.139 4.320 0.001 0.000 0.218 28 A C 1.814 179.394 177.584 -0.006 0.000 1.169 28 A CA 1.403 53.438 52.037 -0.004 0.000 0.635 28 A CB -0.224 18.774 19.000 -0.004 0.000 0.810 28 A HN 0.186 nan 8.150 nan 0.000 0.445 29 K N -0.466 119.928 120.400 -0.010 0.000 2.097 29 K HA -0.021 4.300 4.320 0.001 0.000 0.206 29 K C 1.693 178.288 176.600 -0.009 0.000 1.049 29 K CA 1.464 57.743 56.287 -0.012 0.000 0.933 29 K CB -0.315 32.173 32.500 -0.020 0.000 0.717 29 K HN 0.523 nan 8.250 nan 0.000 0.442 30 I N 1.138 121.704 120.570 -0.007 0.000 2.315 30 I HA -0.274 3.896 4.170 0.001 0.000 0.248 30 I C 2.797 178.914 176.117 0.000 0.000 1.117 30 I CA 1.079 62.377 61.300 -0.002 0.000 1.404 30 I CB -0.156 37.844 38.000 -0.001 0.000 1.071 30 I HN 0.258 nan 8.210 nan 0.000 0.419 31 Q N 0.981 120.781 119.800 -0.000 0.000 2.084 31 Q HA -0.245 4.096 4.340 0.001 0.000 0.202 31 Q C 1.666 177.667 176.000 0.001 0.000 0.978 31 Q CA 1.862 57.665 55.803 0.001 0.000 0.844 31 Q CB 0.059 28.798 28.738 0.001 0.000 0.898 31 Q HN 0.411 nan 8.270 nan 0.000 0.426 32 D N 0.387 120.786 120.400 -0.001 0.000 2.097 32 D HA -0.169 4.471 4.640 0.001 0.000 0.195 32 D C 1.673 177.973 176.300 -0.000 0.000 0.989 32 D CA 1.411 55.410 54.000 -0.002 0.000 0.827 32 D CB -0.063 40.734 40.800 -0.004 0.000 0.966 32 D HN 0.294 nan 8.370 nan 0.000 0.456 33 K N 0.151 120.551 120.400 -0.000 0.000 2.137 33 K HA -0.039 4.282 4.320 0.001 0.000 0.202 33 K C 1.331 177.934 176.600 0.004 0.000 1.052 33 K CA 0.843 57.131 56.287 0.002 0.000 0.961 33 K CB 0.456 32.957 32.500 0.002 0.000 0.741 33 K HN -0.110 nan 8.250 nan 0.000 0.452 34 E N -1.050 119.152 120.200 0.005 0.000 2.490 34 E HA 0.109 4.459 4.350 0.001 0.000 0.209 34 E C 0.765 177.369 176.600 0.006 0.000 0.971 34 E CA 0.668 57.072 56.400 0.007 0.000 0.988 34 E CB 1.340 31.045 29.700 0.009 0.000 1.029 34 E HN 0.503 nan 8.360 nan 0.000 0.496 35 G N 2.204 111.006 108.800 0.004 0.000 2.148 35 G HA2 -0.288 3.672 3.960 0.001 0.000 0.254 35 G HA3 -0.288 3.672 3.960 0.001 0.000 0.254 35 G C 0.321 175.224 174.900 0.005 0.000 0.981 35 G CA 0.292 45.394 45.100 0.004 0.000 0.670 35 G HN 0.264 nan 8.290 nan 0.000 0.528 36 I N 2.035 122.609 120.570 0.005 0.000 2.312 36 I HA 0.267 4.438 4.170 0.001 0.000 0.291 36 I C -1.907 174.213 176.117 0.005 0.000 1.031 36 I CA -2.289 59.015 61.300 0.006 0.000 1.293 36 I CB 1.260 39.264 38.000 0.007 0.000 1.403 36 I HN -0.140 nan 8.210 nan 0.000 0.484 37 P HA 0.086 nan 4.420 nan 0.000 0.268 37 P C -2.050 175.253 177.300 0.005 0.000 1.205 37 P CA -1.082 62.020 63.100 0.004 0.000 0.771 37 P CB 0.145 31.848 31.700 0.005 0.000 0.858 38 P HA -0.215 nan 4.420 nan 0.000 0.217 38 P C 0.814 178.118 177.300 0.007 0.000 1.148 38 P CA 1.536 64.639 63.100 0.005 0.000 0.828 38 P CB -0.279 31.424 31.700 0.005 0.000 0.783 39 D N -1.540 118.864 120.400 0.007 0.000 2.350 39 D HA -0.167 4.473 4.640 0.001 0.000 0.216 39 D C 1.512 177.817 176.300 0.008 0.000 0.968 39 D CA 1.015 55.020 54.000 0.007 0.000 0.894 39 D CB -0.849 39.955 40.800 0.007 0.000 0.909 39 D HN 0.138 nan 8.370 nan 0.000 0.520 40 Q N -0.320 119.485 119.800 0.008 0.000 2.408 40 Q HA 0.140 4.480 4.340 0.001 0.000 0.205 40 Q C 0.194 176.200 176.000 0.010 0.000 0.919 40 Q CA 0.307 56.115 55.803 0.009 0.000 0.932 40 Q CB 0.388 29.131 28.738 0.008 0.000 1.058 40 Q HN 0.550 nan 8.270 nan 0.000 0.517 41 Q N 0.936 120.742 119.800 0.010 0.000 2.278 41 Q HA 0.356 4.697 4.340 0.001 0.000 0.257 41 Q C -0.403 175.605 176.000 0.012 0.000 0.928 41 Q CA -0.168 55.642 55.803 0.011 0.000 0.932 41 Q CB 1.424 30.167 28.738 0.009 0.000 1.221 41 Q HN -0.119 nan 8.270 nan 0.000 0.434 42 R N 3.086 123.595 120.500 0.016 0.000 2.288 42 R HA 0.412 4.753 4.340 0.001 0.000 0.326 42 R C -0.908 175.405 176.300 0.021 0.000 0.959 42 R CA -0.528 55.582 56.100 0.016 0.000 0.834 42 R CB 0.973 31.284 30.300 0.018 0.000 1.157 42 R HN 0.508 nan 8.270 nan 0.000 0.470 43 L N 5.080 126.309 121.223 0.011 0.000 2.282 43 L HA 0.475 4.816 4.340 0.001 0.000 0.288 43 L C -0.255 176.624 176.870 0.016 0.000 1.033 43 L CA -0.719 54.129 54.840 0.012 0.000 0.807 43 L CB 1.141 43.189 42.059 -0.017 0.000 1.209 43 L HN 0.321 nan 8.230 nan 0.000 0.423 44 I N 3.592 124.207 120.570 0.074 0.000 2.474 44 I HA 0.485 4.656 4.170 0.001 0.000 0.294 44 I C -0.673 175.575 176.117 0.218 0.000 1.005 44 I CA -0.626 60.735 61.300 0.101 0.000 1.113 44 I CB 1.593 39.652 38.000 0.098 0.000 1.289 44 I HN 0.373 nan 8.210 nan 0.000 0.436 45 F N 4.034 123.969 119.950 -0.025 0.000 2.608 45 F HA 0.635 5.163 4.527 0.001 0.000 0.309 45 F C 0.581 176.387 175.800 0.009 0.000 1.103 45 F CA -0.195 57.809 58.000 0.006 0.000 0.954 45 F CB 1.927 40.870 39.000 -0.095 0.000 1.267 45 F HN 0.733 nan 8.300 nan 0.000 0.444 46 A N 3.178 125.589 122.820 -0.683 0.000 2.798 46 A HA 0.116 4.436 4.320 0.001 0.000 0.282 46 A C 1.698 179.195 177.584 -0.145 0.000 1.464 46 A CA 1.714 53.521 52.037 -0.384 0.000 0.844 46 A CB -2.278 16.563 19.000 -0.264 0.000 1.006 46 A HN 2.792 nan 8.150 nan 0.000 0.577 47 G N -2.910 105.823 108.800 -0.112 0.000 2.179 47 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 47 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 47 G C -0.004 174.879 174.900 -0.028 0.000 0.977 47 G CA 1.110 46.168 45.100 -0.070 0.000 0.641 47 G HN 1.141 nan 8.290 nan 0.000 0.533 48 K N 0.355 120.752 120.400 -0.005 0.000 2.375 48 K HA 0.496 4.817 4.320 0.001 0.000 0.249 48 K C 0.299 176.904 176.600 0.008 0.000 0.942 48 K CA -0.726 55.570 56.287 0.015 0.000 0.806 48 K CB 1.390 33.917 32.500 0.045 0.000 1.227 48 K HN 0.428 nan 8.250 nan 0.000 0.430 49 Q N 1.773 121.579 119.800 0.010 0.000 2.311 49 Q HA 0.220 4.561 4.340 0.001 0.000 0.272 49 Q C -0.077 175.907 176.000 -0.026 0.000 1.012 49 Q CA 0.019 55.821 55.803 -0.002 0.000 0.891 49 Q CB 0.429 29.174 28.738 0.012 0.000 1.201 49 Q HN 0.297 nan 8.270 nan 0.000 0.391 50 L N 2.256 123.423 121.223 -0.093 0.000 2.395 50 L HA 0.229 4.569 4.340 0.001 0.000 0.269 50 L C 0.244 177.120 176.870 0.009 0.000 1.133 50 L CA -0.272 54.452 54.840 -0.194 0.000 0.812 50 L CB 0.637 42.470 42.059 -0.376 0.000 1.125 50 L HN 0.557 nan 8.230 nan 0.000 0.452 51 E N 1.168 121.470 120.200 0.169 0.000 2.227 51 E HA 0.024 4.375 4.350 0.001 0.000 0.282 51 E C -0.056 176.624 176.600 0.134 0.000 1.015 51 E CA -0.544 55.947 56.400 0.151 0.000 0.823 51 E CB 1.275 31.079 29.700 0.173 0.000 1.081 51 E HN 0.463 nan 8.360 nan 0.000 0.396 52 D N 2.755 123.200 120.400 0.075 0.000 2.158 52 D HA -0.151 4.490 4.640 0.001 0.000 0.197 52 D C 1.734 178.068 176.300 0.057 0.000 0.995 52 D CA 1.306 55.339 54.000 0.054 0.000 0.846 52 D CB -0.051 40.769 40.800 0.034 0.000 0.941 52 D HN 0.689 nan 8.370 nan 0.000 0.456 53 G N -0.264 108.570 108.800 0.057 0.000 2.623 53 G HA2 -0.072 3.888 3.960 0.001 0.000 0.214 53 G HA3 -0.072 3.888 3.960 0.001 0.000 0.214 53 G C 0.891 175.809 174.900 0.031 0.000 1.138 53 G CA -0.165 44.956 45.100 0.036 0.000 0.794 53 G HN 0.142 nan 8.290 nan 0.000 0.535 54 R N 0.367 120.902 120.500 0.059 0.000 2.577 54 R HA 0.433 4.774 4.340 0.001 0.000 0.269 54 R C 0.470 176.800 176.300 0.049 0.000 1.084 54 R CA 0.026 56.136 56.100 0.015 0.000 1.163 54 R CB 0.490 30.751 30.300 -0.065 0.000 1.100 54 R HN 0.228 nan 8.270 nan 0.000 0.547 55 T N -2.048 112.501 114.554 -0.008 0.000 2.912 55 T HA 0.249 4.600 4.350 0.001 0.000 0.280 55 T C 1.702 176.442 174.700 0.067 0.000 0.989 55 T CA -0.898 61.212 62.100 0.016 0.000 0.995 55 T CB 0.721 69.577 68.868 -0.020 0.000 1.077 55 T HN 0.431 nan 8.240 nan 0.000 0.531 56 L N 0.678 121.923 121.223 0.037 0.000 2.013 56 L HA -0.161 4.180 4.340 0.001 0.000 0.212 56 L C 3.153 180.020 176.870 -0.005 0.000 1.073 56 L CA 1.609 56.453 54.840 0.007 0.000 0.753 56 L CB -1.069 40.954 42.059 -0.059 0.000 0.890 56 L HN 0.769 nan 8.230 nan 0.000 0.432 57 S N -0.133 115.553 115.700 -0.025 0.000 2.368 57 S HA -0.241 4.229 4.470 0.001 0.000 0.226 57 S C 1.561 176.133 174.600 -0.046 0.000 1.044 57 S CA 1.778 59.958 58.200 -0.032 0.000 1.062 57 S CB -0.435 62.743 63.200 -0.036 0.000 0.931 57 S HN 0.459 nan 8.310 nan 0.000 0.440 58 D N -0.014 120.327 120.400 -0.098 0.000 2.190 58 D HA -0.110 4.531 4.640 0.001 0.000 0.200 58 D C 1.032 177.181 176.300 -0.252 0.000 0.992 58 D CA 1.211 55.081 54.000 -0.216 0.000 0.854 58 D CB -0.221 40.358 40.800 -0.368 0.000 0.936 58 D HN 0.575 nan 8.370 nan 0.000 0.462 59 Y N 0.136 120.420 120.300 -0.027 0.000 2.468 59 Y HA 0.130 4.681 4.550 0.001 0.000 0.268 59 Y C 0.534 176.443 175.900 0.015 0.000 1.177 59 Y CA -0.408 57.693 58.100 0.002 0.000 1.265 59 Y CB 0.044 38.471 38.460 -0.055 0.000 1.103 59 Y HN -0.140 nan 8.280 nan 0.000 0.522 60 N N 0.684 119.440 118.700 0.094 0.000 2.693 60 N HA -0.236 4.505 4.740 0.001 0.000 0.249 60 N C -0.496 175.018 175.510 0.007 0.000 1.119 60 N CA 0.844 53.939 53.050 0.074 0.000 0.717 60 N CB -1.510 37.056 38.487 0.132 0.000 1.071 60 N HN 0.393 nan 8.380 nan 0.000 0.555 61 I N 1.532 122.008 120.570 -0.156 0.000 2.452 61 I HA -0.037 4.134 4.170 0.001 0.000 0.287 61 I C 1.171 177.199 176.117 -0.149 0.000 1.079 61 I CA 0.382 61.477 61.300 -0.342 0.000 1.387 61 I CB 0.567 38.265 38.000 -0.504 0.000 1.404 61 I HN 0.158 nan 8.210 nan 0.000 0.522 62 Q N 6.521 126.263 119.800 -0.096 0.000 3.019 62 Q HA 0.431 4.772 4.340 0.001 0.000 0.337 62 Q C -1.119 174.845 176.000 -0.060 0.000 0.900 62 Q CA -1.317 54.453 55.803 -0.055 0.000 0.800 62 Q CB 1.040 29.771 28.738 -0.012 0.000 1.437 62 Q HN 0.494 nan 8.270 nan 0.000 0.505 63 K N 0.633 121.003 120.400 -0.050 0.000 2.489 63 K HA -0.021 4.300 4.320 0.001 0.000 0.278 63 K C -0.519 176.055 176.600 -0.043 0.000 1.000 63 K CA 0.293 56.537 56.287 -0.071 0.000 1.012 63 K CB 0.357 32.827 32.500 -0.050 0.000 0.903 63 K HN 0.689 nan 8.250 nan 0.000 0.485 64 E N -0.735 119.399 120.200 -0.110 0.000 3.799 64 E HA -0.179 4.172 4.350 0.001 0.000 0.320 64 E C -0.689 175.999 176.600 0.147 0.000 0.760 64 E CA 1.242 57.656 56.400 0.024 0.000 1.153 64 E CB -1.847 27.953 29.700 0.168 0.000 1.589 64 E HN 0.747 nan 8.360 nan 0.000 0.448 65 S N 0.660 116.397 115.700 0.061 0.000 2.579 65 S HA 0.269 4.740 4.470 0.001 0.000 0.275 65 S C 0.415 175.129 174.600 0.190 0.000 1.345 65 S CA 0.250 58.545 58.200 0.158 0.000 1.031 65 S CB 1.069 64.309 63.200 0.066 0.000 0.892 65 S HN 0.143 nan 8.310 nan 0.000 0.529 66 T N 3.720 118.435 114.554 0.268 0.000 2.770 66 T HA 0.439 4.789 4.350 0.001 0.000 0.283 66 T C -0.620 174.133 174.700 0.088 0.000 0.988 66 T CA -0.582 61.608 62.100 0.150 0.000 0.957 66 T CB 0.496 69.393 68.868 0.048 0.000 0.930 66 T HN 0.144 nan 8.240 nan 0.000 0.443 67 L N 3.728 124.940 121.223 -0.018 0.000 2.357 67 L HA 0.400 4.740 4.340 0.001 0.000 0.273 67 L C 0.461 177.186 176.870 -0.242 0.000 1.080 67 L CA -0.458 54.368 54.840 -0.023 0.000 0.803 67 L CB 0.566 42.613 42.059 -0.021 0.000 1.174 67 L HN 0.601 nan 8.230 nan 0.000 0.443 68 H N 3.215 122.346 119.070 0.101 0.000 2.504 68 H HA 0.350 4.907 4.556 0.001 0.000 0.322 68 H C -0.812 174.538 175.328 0.038 0.000 1.055 68 H CA -0.786 55.297 56.048 0.058 0.000 1.231 68 H CB 2.127 31.911 29.762 0.037 0.000 1.417 68 H HN 0.297 nan 8.280 nan 0.000 0.472 69 L N 4.880 126.170 121.223 0.111 0.000 2.257 69 L HA 0.273 4.614 4.340 0.001 0.000 0.290 69 L C -0.908 176.001 176.870 0.066 0.000 1.044 69 L CA -0.453 54.428 54.840 0.068 0.000 0.810 69 L CB 0.748 42.832 42.059 0.041 0.000 1.193 69 L HN 0.279 nan 8.230 nan 0.000 0.425 70 V N 6.242 126.187 119.914 0.053 0.000 2.435 70 V HA 0.421 4.542 4.120 0.001 0.000 0.290 70 V C -0.177 175.932 176.094 0.025 0.000 1.030 70 V CA -0.752 61.570 62.300 0.037 0.000 0.881 70 V CB 1.603 33.444 31.823 0.030 0.000 0.983 70 V HN 0.483 nan 8.190 nan 0.000 0.445 71 L N 5.406 126.641 121.223 0.020 0.000 2.334 71 L HA 0.530 4.870 4.340 0.001 0.000 0.277 71 L C 0.705 177.582 176.870 0.012 0.000 1.075 71 L CA -0.333 54.516 54.840 0.016 0.000 0.804 71 L CB 0.998 43.065 42.059 0.014 0.000 1.174 71 L HN 0.547 nan 8.230 nan 0.000 0.438 72 R N 2.023 122.530 120.500 0.011 0.000 2.698 72 R HA 0.128 4.469 4.340 0.001 0.000 0.266 72 R C -0.378 175.927 176.300 0.007 0.000 1.026 72 R CA -0.622 55.483 56.100 0.009 0.000 1.102 72 R CB 0.154 30.459 30.300 0.008 0.000 0.978 72 R HN 0.280 nan 8.270 nan 0.000 0.436 73 L N 2.551 123.778 121.223 0.006 0.000 2.464 73 L HA 0.165 4.506 4.340 0.001 0.000 0.264 73 L C 1.364 178.237 176.870 0.005 0.000 1.199 73 L CA 0.167 55.011 54.840 0.005 0.000 0.818 73 L CB -0.246 41.816 42.059 0.004 0.000 1.102 73 L HN 0.388 nan 8.230 nan 0.000 0.473 74 R N 1.173 121.676 120.500 0.005 0.000 2.566 74 R HA 0.251 4.592 4.340 0.001 0.000 0.273 74 R C 0.681 176.984 176.300 0.004 0.000 0.981 74 R CA 0.922 57.025 56.100 0.004 0.000 1.091 74 R CB -0.329 29.973 30.300 0.004 0.000 0.924 74 R HN 0.912 nan 8.270 nan 0.000 0.411 75 G N 0.000 108.802 108.800 0.004 0.000 5.446 75 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 75 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925