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 2c7n_1_L DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR 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 0.000 176.223 176.300 -0.129 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.000 1 M CB 0.000 32.558 32.600 -0.070 0.000 0.000 2 Q N 3.700 123.403 119.800 -0.162 0.000 2.314 2 Q HA 0.611 4.951 4.340 0.000 0.000 0.258 2 Q C -0.550 175.201 176.000 -0.415 0.000 0.954 2 Q CA -0.340 55.279 55.803 -0.307 0.000 0.890 2 Q CB 1.854 30.390 28.738 -0.336 0.000 1.210 2 Q HN 0.635 nan 8.270 nan 0.000 0.410 3 I N -0.678 119.579 120.570 -0.521 0.000 2.969 3 I HA 0.531 4.701 4.170 0.000 0.000 0.307 3 I C -1.551 174.157 176.117 -0.682 0.000 1.149 3 I CA -1.135 59.861 61.300 -0.507 0.000 1.008 3 I CB 1.448 39.306 38.000 -0.238 0.000 1.232 3 I HN 0.377 nan 8.210 nan 0.000 0.435 4 F N 3.385 123.314 119.950 -0.035 0.000 2.436 4 F HA 0.632 5.159 4.527 0.000 0.000 0.340 4 F C 0.188 175.951 175.800 -0.062 0.000 1.113 4 F CA -0.915 57.060 58.000 -0.043 0.000 1.022 4 F CB 1.926 40.904 39.000 -0.036 0.000 1.128 4 F HN 0.154 nan 8.300 nan 0.000 0.466 5 V N 3.376 123.339 119.914 0.082 0.000 2.350 5 V HA 0.307 4.427 4.120 0.000 0.000 0.285 5 V C -0.217 175.860 176.094 -0.029 0.000 1.014 5 V CA -1.159 61.142 62.300 0.001 0.000 0.831 5 V CB 1.359 33.175 31.823 -0.011 0.000 1.000 5 V HN 0.643 nan 8.190 nan 0.000 0.433 6 K N 3.787 124.091 120.400 -0.159 0.000 2.262 6 K HA 0.436 4.756 4.320 0.000 0.000 0.282 6 K C 0.456 177.001 176.600 -0.092 0.000 1.066 6 K CA -0.315 55.866 56.287 -0.176 0.000 0.901 6 K CB 0.913 33.215 32.500 -0.330 0.000 1.089 6 K HN 0.866 nan 8.250 nan 0.000 0.476 7 T N 1.156 115.702 114.554 -0.014 0.000 2.904 7 T HA 0.191 4.541 4.350 0.000 0.000 0.290 7 T C 1.293 176.025 174.700 0.053 0.000 1.018 7 T CA -0.717 61.400 62.100 0.028 0.000 1.075 7 T CB 0.671 69.552 68.868 0.021 0.000 0.986 7 T HN 0.577 nan 8.240 nan 0.000 0.523 8 L N 1.657 122.922 121.223 0.069 0.000 2.610 8 L HA 0.083 4.423 4.340 0.000 0.000 0.232 8 L C 2.520 179.415 176.870 0.041 0.000 1.149 8 L CA 0.643 55.524 54.840 0.069 0.000 0.872 8 L CB -0.846 41.250 42.059 0.062 0.000 0.992 8 L HN 0.953 nan 8.230 nan 0.000 0.447 9 T N -3.801 110.771 114.554 0.031 0.000 3.194 9 T HA 0.320 4.670 4.350 0.000 0.000 0.251 9 T C 1.490 176.201 174.700 0.018 0.000 1.132 9 T CA 0.452 62.565 62.100 0.021 0.000 1.028 9 T CB 0.497 69.375 68.868 0.017 0.000 0.976 9 T HN 0.489 nan 8.240 nan 0.000 0.535 10 G N 1.581 110.395 108.800 0.022 0.000 3.079 10 G HA2 -0.277 3.683 3.960 0.000 0.000 0.214 10 G HA3 -0.277 3.683 3.960 0.000 0.000 0.214 10 G C 0.118 175.023 174.900 0.008 0.000 1.335 10 G CA -0.038 45.071 45.100 0.015 0.000 0.822 10 G HN 0.716 nan 8.290 nan 0.000 0.545 11 K N 1.932 122.337 120.400 0.009 0.000 2.561 11 K HA 0.312 4.632 4.320 0.000 0.000 0.280 11 K C -0.537 176.066 176.600 0.006 0.000 0.975 11 K CA 1.159 57.450 56.287 0.007 0.000 1.024 11 K CB 0.016 32.523 32.500 0.011 0.000 0.883 11 K HN 0.278 nan 8.250 nan 0.000 0.496 12 T N 4.651 119.212 114.554 0.012 0.000 2.792 12 T HA 0.408 4.758 4.350 0.000 0.000 0.280 12 T C -0.174 174.567 174.700 0.069 0.000 0.990 12 T CA -0.592 61.526 62.100 0.031 0.000 0.960 12 T CB 0.451 69.326 68.868 0.011 0.000 0.939 12 T HN 0.370 nan 8.240 nan 0.000 0.439 13 I N 3.110 123.723 120.570 0.072 0.000 2.353 13 I HA 0.309 4.479 4.170 0.000 0.000 0.293 13 I C 0.525 176.694 176.117 0.087 0.000 0.992 13 I CA -0.513 60.823 61.300 0.061 0.000 1.268 13 I CB 1.419 39.432 38.000 0.022 0.000 1.387 13 I HN 0.457 nan 8.210 nan 0.000 0.478 14 T N 7.432 122.024 114.554 0.063 0.000 2.767 14 T HA 0.614 4.964 4.350 0.000 0.000 0.284 14 T C -0.198 174.439 174.700 -0.104 0.000 0.973 14 T CA -0.468 61.612 62.100 -0.033 0.000 0.996 14 T CB 0.687 69.578 68.868 0.038 0.000 0.927 14 T HN 0.271 nan 8.240 nan 0.000 0.456 15 L N 2.436 123.546 121.223 -0.188 0.000 2.346 15 L HA 0.616 4.956 4.340 0.000 0.000 0.274 15 L C 0.048 176.816 176.870 -0.171 0.000 1.007 15 L CA -1.162 53.592 54.840 -0.143 0.000 0.818 15 L CB 1.874 43.862 42.059 -0.117 0.000 1.284 15 L HN 0.463 nan 8.230 nan 0.000 0.424 16 E N 2.515 122.646 120.200 -0.116 0.000 2.081 16 E HA 0.494 4.844 4.350 0.000 0.000 0.281 16 E C -0.996 175.552 176.600 -0.086 0.000 0.986 16 E CA -0.488 55.851 56.400 -0.103 0.000 0.796 16 E CB 1.159 30.815 29.700 -0.073 0.000 1.085 16 E HN 0.382 nan 8.360 nan 0.000 0.398 17 V N 0.946 120.804 119.914 -0.094 0.000 3.158 17 V HA 0.713 4.833 4.120 0.000 0.000 0.311 17 V C -0.628 175.427 176.094 -0.065 0.000 1.181 17 V CA -0.958 61.297 62.300 -0.076 0.000 1.054 17 V CB 2.158 33.930 31.823 -0.086 0.000 1.085 17 V HN 0.502 nan 8.190 nan 0.000 0.446 18 E N 1.066 121.235 120.200 -0.052 0.000 2.227 18 E HA 0.483 4.834 4.350 0.000 0.000 0.268 18 E C -2.277 174.299 176.600 -0.041 0.000 0.907 18 E CA -2.211 54.164 56.400 -0.043 0.000 0.786 18 E CB 2.153 31.834 29.700 -0.032 0.000 1.191 18 E HN 0.502 nan 8.360 nan 0.000 0.411 19 P HA -0.168 nan 4.420 nan 0.000 0.218 19 P C 1.185 178.471 177.300 -0.023 0.000 1.146 19 P CA 1.422 64.502 63.100 -0.034 0.000 0.813 19 P CB 0.275 31.957 31.700 -0.029 0.000 0.778 20 S N -2.445 113.242 115.700 -0.021 0.000 2.489 20 S HA -0.043 4.427 4.470 0.000 0.000 0.228 20 S C 0.702 175.294 174.600 -0.012 0.000 0.995 20 S CA 0.137 58.327 58.200 -0.016 0.000 0.934 20 S CB -1.054 62.137 63.200 -0.016 0.000 0.771 20 S HN 0.035 nan 8.310 nan 0.000 0.522 21 D N 3.843 124.234 120.400 -0.016 0.000 2.533 21 D HA 0.140 4.780 4.640 0.000 0.000 0.236 21 D C 0.767 177.068 176.300 0.002 0.000 1.137 21 D CA 0.713 54.706 54.000 -0.012 0.000 0.867 21 D CB 0.910 41.696 40.800 -0.023 0.000 1.170 21 D HN 0.546 nan 8.370 nan 0.000 0.474 22 T N -0.225 114.334 114.554 0.007 0.000 2.856 22 T HA 0.077 4.427 4.350 0.000 0.000 0.306 22 T C 1.796 176.512 174.700 0.027 0.000 1.062 22 T CA -0.692 61.422 62.100 0.024 0.000 1.083 22 T CB 0.602 69.482 68.868 0.020 0.000 0.984 22 T HN 0.202 nan 8.240 nan 0.000 0.542 23 I N 0.878 121.480 120.570 0.052 0.000 2.248 23 I HA -0.161 4.009 4.170 0.000 0.000 0.248 23 I C 2.760 178.885 176.117 0.012 0.000 1.107 23 I CA 1.862 63.181 61.300 0.033 0.000 1.373 23 I CB -0.517 37.515 38.000 0.053 0.000 1.055 23 I HN 0.931 nan 8.210 nan 0.000 0.418 24 E N 0.291 120.501 120.200 0.017 0.000 2.106 24 E HA -0.217 4.133 4.350 0.000 0.000 0.192 24 E C 1.911 178.512 176.600 0.001 0.000 0.984 24 E CA 0.922 57.327 56.400 0.009 0.000 0.806 24 E CB 0.002 29.709 29.700 0.012 0.000 0.750 24 E HN 0.507 nan 8.360 nan 0.000 0.458 25 N N 0.371 119.071 118.700 -0.000 0.000 2.149 25 N HA -0.147 4.593 4.740 0.000 0.000 0.188 25 N C 1.923 177.425 175.510 -0.014 0.000 1.019 25 N CA 1.216 54.261 53.050 -0.008 0.000 0.857 25 N CB -0.113 38.368 38.487 -0.009 0.000 0.997 25 N HN 0.096 nan 8.380 nan 0.000 0.426 26 V N 1.729 121.633 119.914 -0.017 0.000 2.323 26 V HA -0.143 3.977 4.120 0.000 0.000 0.244 26 V C 2.208 178.289 176.094 -0.022 0.000 1.041 26 V CA 1.351 63.634 62.300 -0.027 0.000 1.025 26 V CB -0.335 31.467 31.823 -0.036 0.000 0.656 26 V HN 0.252 nan 8.190 nan 0.000 0.451 27 K N 0.329 120.720 120.400 -0.015 0.000 2.152 27 K HA -0.140 4.180 4.320 0.000 0.000 0.206 27 K C 2.229 178.824 176.600 -0.008 0.000 1.048 27 K CA 1.423 57.704 56.287 -0.010 0.000 0.933 27 K CB -0.339 32.158 32.500 -0.004 0.000 0.721 27 K HN 0.492 nan 8.250 nan 0.000 0.447 28 A N 1.743 124.558 122.820 -0.009 0.000 1.897 28 A HA -0.148 4.172 4.320 0.000 0.000 0.215 28 A C 1.866 179.443 177.584 -0.012 0.000 1.181 28 A CA 1.272 53.304 52.037 -0.008 0.000 0.620 28 A CB -0.190 18.806 19.000 -0.007 0.000 0.821 28 A HN 0.164 nan 8.150 nan 0.000 0.443 29 K N -0.279 120.111 120.400 -0.017 0.000 2.147 29 K HA -0.029 4.291 4.320 0.000 0.000 0.205 29 K C 1.671 178.259 176.600 -0.019 0.000 1.049 29 K CA 1.345 57.619 56.287 -0.021 0.000 0.936 29 K CB -0.330 32.152 32.500 -0.031 0.000 0.722 29 K HN 0.550 nan 8.250 nan 0.000 0.446 30 I N 0.914 121.473 120.570 -0.018 0.000 2.315 30 I HA -0.288 3.882 4.170 0.000 0.000 0.248 30 I C 2.717 178.829 176.117 -0.008 0.000 1.117 30 I CA 1.186 62.478 61.300 -0.013 0.000 1.404 30 I CB -0.266 37.728 38.000 -0.010 0.000 1.071 30 I HN 0.288 nan 8.210 nan 0.000 0.419 31 Q N 0.941 120.737 119.800 -0.007 0.000 2.167 31 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 31 Q C 1.595 177.592 176.000 -0.005 0.000 0.970 31 Q CA 1.528 57.328 55.803 -0.004 0.000 0.855 31 Q CB 0.107 28.843 28.738 -0.003 0.000 0.911 31 Q HN 0.477 nan 8.270 nan 0.000 0.438 32 D N 0.191 120.587 120.400 -0.007 0.000 2.178 32 D HA -0.120 4.520 4.640 0.000 0.000 0.202 32 D C 1.539 177.835 176.300 -0.006 0.000 0.974 32 D CA 1.079 55.075 54.000 -0.007 0.000 0.841 32 D CB 0.142 40.935 40.800 -0.010 0.000 0.953 32 D HN 0.316 nan 8.370 nan 0.000 0.478 33 K N 0.116 120.512 120.400 -0.007 0.000 2.168 33 K HA 0.028 4.349 4.320 0.000 0.000 0.201 33 K C 1.563 178.162 176.600 -0.001 0.000 1.049 33 K CA 0.582 56.866 56.287 -0.005 0.000 0.974 33 K CB 0.467 32.963 32.500 -0.006 0.000 0.792 33 K HN -0.025 nan 8.250 nan 0.000 0.463 34 E N -0.741 119.458 120.200 -0.001 0.000 2.490 34 E HA 0.080 4.430 4.350 0.000 0.000 0.209 34 E C 0.890 177.491 176.600 0.002 0.000 0.971 34 E CA 0.454 56.855 56.400 0.002 0.000 0.988 34 E CB 1.314 31.016 29.700 0.003 0.000 1.029 34 E HN 0.432 nan 8.360 nan 0.000 0.496 35 G N 2.276 111.076 108.800 0.000 0.000 2.168 35 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 35 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 35 G C 0.374 175.275 174.900 0.002 0.000 0.977 35 G CA 0.394 45.494 45.100 0.001 0.000 0.659 35 G HN 0.262 nan 8.290 nan 0.000 0.533 36 I N 2.149 122.720 120.570 0.002 0.000 2.452 36 I HA 0.245 4.415 4.170 0.000 0.000 0.287 36 I C -1.750 174.368 176.117 0.002 0.000 1.079 36 I CA -2.062 59.240 61.300 0.003 0.000 1.387 36 I CB 0.870 38.873 38.000 0.004 0.000 1.404 36 I HN -0.127 nan 8.210 nan 0.000 0.522 37 P HA 0.062 nan 4.420 nan 0.000 0.264 37 P C -2.071 175.231 177.300 0.003 0.000 1.193 37 P CA -1.027 62.074 63.100 0.002 0.000 0.763 37 P CB 0.163 31.865 31.700 0.003 0.000 0.810 38 P HA -0.202 nan 4.420 nan 0.000 0.216 38 P C 0.655 177.957 177.300 0.004 0.000 1.150 38 P CA 1.515 64.616 63.100 0.002 0.000 0.837 38 P CB -0.279 31.422 31.700 0.002 0.000 0.786 39 D N -1.299 119.104 120.400 0.005 0.000 2.392 39 D HA -0.153 4.487 4.640 0.000 0.000 0.228 39 D C 1.584 177.888 176.300 0.007 0.000 1.003 39 D CA 0.652 54.656 54.000 0.006 0.000 0.917 39 D CB -0.895 39.909 40.800 0.006 0.000 0.890 39 D HN 0.263 nan 8.370 nan 0.000 0.532 40 Q N -0.668 119.136 119.800 0.006 0.000 2.189 40 Q HA 0.109 4.449 4.340 0.000 0.000 0.223 40 Q C -0.237 175.768 176.000 0.008 0.000 0.828 40 Q CA -0.204 55.603 55.803 0.007 0.000 0.967 40 Q CB 0.449 29.191 28.738 0.006 0.000 1.139 40 Q HN 0.285 nan 8.270 nan 0.000 0.497 41 Q N 0.844 120.648 119.800 0.008 0.000 2.271 41 Q HA 0.434 4.774 4.340 0.000 0.000 0.258 41 Q C -0.983 175.022 176.000 0.009 0.000 0.936 41 Q CA -0.346 55.462 55.803 0.009 0.000 0.909 41 Q CB 1.808 30.550 28.738 0.006 0.000 1.253 41 Q HN 0.012 nan 8.270 nan 0.000 0.440 42 R N 2.529 123.036 120.500 0.013 0.000 2.360 42 R HA 0.453 4.793 4.340 0.000 0.000 0.318 42 R C -0.818 175.492 176.300 0.016 0.000 0.950 42 R CA -0.523 55.584 56.100 0.012 0.000 0.837 42 R CB 1.109 31.417 30.300 0.013 0.000 1.165 42 R HN 0.451 nan 8.270 nan 0.000 0.458 43 L N 4.831 126.056 121.223 0.003 0.000 2.289 43 L HA 0.519 4.859 4.340 0.000 0.000 0.285 43 L C -0.239 176.632 176.870 0.002 0.000 1.049 43 L CA -0.729 54.113 54.840 0.004 0.000 0.804 43 L CB 1.227 43.271 42.059 -0.025 0.000 1.195 43 L HN 0.442 nan 8.230 nan 0.000 0.428 44 I N 3.207 123.810 120.570 0.055 0.000 2.433 44 I HA 0.440 4.610 4.170 0.000 0.000 0.292 44 I C -0.872 175.341 176.117 0.159 0.000 1.001 44 I CA -0.238 61.102 61.300 0.066 0.000 1.119 44 I CB 1.866 39.903 38.000 0.061 0.000 1.289 44 I HN 0.324 nan 8.210 nan 0.000 0.438 45 F N 5.583 125.490 119.950 -0.071 0.000 2.574 45 F HA 0.649 5.176 4.527 0.000 0.000 0.313 45 F C 0.383 176.173 175.800 -0.016 0.000 1.130 45 F CA -0.580 57.399 58.000 -0.035 0.000 0.936 45 F CB 1.878 40.832 39.000 -0.076 0.000 1.219 45 F HN 0.638 nan 8.300 nan 0.000 0.445 46 A N 3.640 126.069 122.820 -0.652 0.000 2.745 46 A HA 0.180 4.501 4.320 0.000 0.000 0.296 46 A C 1.406 178.890 177.584 -0.167 0.000 1.500 46 A CA 1.478 53.233 52.037 -0.470 0.000 0.766 46 A CB -2.247 16.478 19.000 -0.458 0.000 1.030 46 A HN 2.746 nan 8.150 nan 0.000 0.489 47 G N -1.788 106.935 108.800 -0.129 0.000 2.176 47 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 47 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 47 G C -0.105 174.781 174.900 -0.024 0.000 1.024 47 G CA 1.146 46.206 45.100 -0.067 0.000 0.755 47 G HN 1.434 nan 8.290 nan 0.000 0.507 48 K N -0.514 119.879 120.400 -0.011 0.000 2.498 48 K HA 0.407 4.727 4.320 0.000 0.000 0.254 48 K C -0.290 176.305 176.600 -0.008 0.000 0.933 48 K CA -0.804 55.495 56.287 0.018 0.000 0.806 48 K CB 1.846 34.392 32.500 0.078 0.000 1.301 48 K HN 0.244 nan 8.250 nan 0.000 0.432 49 Q N 2.393 122.193 119.800 -0.001 0.000 2.279 49 Q HA 0.298 4.638 4.340 0.000 0.000 0.256 49 Q C -0.465 175.504 176.000 -0.052 0.000 0.937 49 Q CA -0.366 55.425 55.803 -0.021 0.000 0.933 49 Q CB 0.865 29.605 28.738 0.003 0.000 1.189 49 Q HN 0.301 nan 8.270 nan 0.000 0.417 50 L N 2.636 123.773 121.223 -0.144 0.000 2.331 50 L HA 0.223 4.563 4.340 0.000 0.000 0.278 50 L C 0.219 177.085 176.870 -0.007 0.000 1.106 50 L CA -0.120 54.562 54.840 -0.263 0.000 0.824 50 L CB 0.377 42.172 42.059 -0.439 0.000 1.142 50 L HN 0.520 nan 8.230 nan 0.000 0.443 51 E N 1.682 121.986 120.200 0.173 0.000 2.259 51 E HA 0.030 4.380 4.350 0.000 0.000 0.281 51 E C -0.042 176.631 176.600 0.121 0.000 1.027 51 E CA -0.536 55.950 56.400 0.144 0.000 0.838 51 E CB 1.441 31.241 29.700 0.165 0.000 1.066 51 E HN 0.487 nan 8.360 nan 0.000 0.401 52 D N 2.672 123.113 120.400 0.069 0.000 2.154 52 D HA -0.176 4.464 4.640 0.000 0.000 0.190 52 D C 1.728 178.062 176.300 0.057 0.000 1.003 52 D CA 1.662 55.693 54.000 0.052 0.000 0.849 52 D CB -0.107 40.713 40.800 0.033 0.000 0.942 52 D HN 0.665 nan 8.370 nan 0.000 0.446 53 G N -0.443 108.390 108.800 0.054 0.000 3.026 53 G HA2 -0.051 3.909 3.960 0.000 0.000 0.208 53 G HA3 -0.051 3.909 3.960 0.000 0.000 0.208 53 G C 0.616 175.541 174.900 0.042 0.000 1.169 53 G CA -0.164 44.960 45.100 0.040 0.000 0.788 53 G HN 0.037 nan 8.290 nan 0.000 0.533 54 R N 0.074 120.622 120.500 0.079 0.000 2.549 54 R HA 0.527 4.867 4.340 0.000 0.000 0.259 54 R C 0.280 176.638 176.300 0.097 0.000 1.095 54 R CA -0.209 55.926 56.100 0.058 0.000 1.148 54 R CB 0.109 30.433 30.300 0.041 0.000 1.181 54 R HN 0.183 nan 8.270 nan 0.000 0.571 55 T N -3.011 111.572 114.554 0.048 0.000 2.940 55 T HA 0.367 4.717 4.350 0.000 0.000 0.288 55 T C 1.616 176.399 174.700 0.137 0.000 1.045 55 T CA -0.920 61.219 62.100 0.064 0.000 1.018 55 T CB 0.932 69.804 68.868 0.007 0.000 1.151 55 T HN 0.397 nan 8.240 nan 0.000 0.529 56 L N 1.160 122.435 121.223 0.087 0.000 2.042 56 L HA -0.108 4.232 4.340 0.000 0.000 0.210 56 L C 3.199 180.102 176.870 0.055 0.000 1.076 56 L CA 1.849 56.733 54.840 0.073 0.000 0.749 56 L CB -0.894 41.144 42.059 -0.035 0.000 0.893 56 L HN 0.958 nan 8.230 nan 0.000 0.432 57 S N -0.867 114.837 115.700 0.006 0.000 2.400 57 S HA -0.226 4.245 4.470 0.000 0.000 0.232 57 S C 1.486 176.067 174.600 -0.031 0.000 1.025 57 S CA 1.506 59.698 58.200 -0.014 0.000 0.993 57 S CB -0.539 62.647 63.200 -0.023 0.000 0.808 57 S HN 0.388 nan 8.310 nan 0.000 0.478 58 D N 0.301 120.649 120.400 -0.088 0.000 2.351 58 D HA -0.007 4.634 4.640 0.000 0.000 0.216 58 D C 0.515 176.626 176.300 -0.315 0.000 0.968 58 D CA 0.918 54.773 54.000 -0.241 0.000 0.899 58 D CB -0.204 40.348 40.800 -0.413 0.000 0.907 58 D HN 0.648 nan 8.370 nan 0.000 0.514 59 Y N -0.783 119.524 120.300 0.011 0.000 2.500 59 Y HA 0.135 4.685 4.550 0.000 0.000 0.246 59 Y C 0.735 176.682 175.900 0.078 0.000 1.146 59 Y CA -0.469 57.669 58.100 0.063 0.000 1.230 59 Y CB 0.277 38.772 38.460 0.059 0.000 1.214 59 Y HN -0.224 nan 8.280 nan 0.000 0.526 60 N N 0.779 119.554 118.700 0.125 0.000 2.776 60 N HA -0.231 4.509 4.740 0.000 0.000 0.250 60 N C -0.749 174.769 175.510 0.014 0.000 1.112 60 N CA 0.368 53.473 53.050 0.092 0.000 0.733 60 N CB -1.549 37.029 38.487 0.152 0.000 1.097 60 N HN 0.398 nan 8.380 nan 0.000 0.558 61 I N 1.332 121.811 120.570 -0.151 0.000 2.483 61 I HA -0.025 4.145 4.170 0.000 0.000 0.291 61 I C 1.210 177.213 176.117 -0.190 0.000 1.112 61 I CA 0.441 61.491 61.300 -0.417 0.000 1.350 61 I CB 0.275 37.955 38.000 -0.533 0.000 1.419 61 I HN 0.221 nan 8.210 nan 0.000 0.523 62 Q N 5.853 125.582 119.800 -0.119 0.000 2.527 62 Q HA 0.349 4.689 4.340 0.000 0.000 0.220 62 Q C -0.126 175.847 176.000 -0.045 0.000 1.014 62 Q CA -1.123 54.651 55.803 -0.048 0.000 0.978 62 Q CB 1.142 29.885 28.738 0.007 0.000 1.245 62 Q HN 0.445 nan 8.270 nan 0.000 0.513 63 K N 0.886 121.273 120.400 -0.021 0.000 2.524 63 K HA -0.129 4.191 4.320 0.000 0.000 0.279 63 K C -0.441 176.174 176.600 0.025 0.000 0.993 63 K CA 0.595 56.872 56.287 -0.017 0.000 1.030 63 K CB 0.582 33.080 32.500 -0.003 0.000 0.891 63 K HN 0.692 nan 8.250 nan 0.000 0.488 64 E N 0.317 120.532 120.200 0.026 0.000 3.628 64 E HA -0.155 4.196 4.350 0.000 0.000 0.309 64 E C -1.007 175.735 176.600 0.237 0.000 0.839 64 E CA 1.179 57.685 56.400 0.177 0.000 1.123 64 E CB -1.345 28.477 29.700 0.202 0.000 1.568 64 E HN 0.701 nan 8.360 nan 0.000 0.440 65 S N 0.273 116.043 115.700 0.117 0.000 2.562 65 S HA 0.314 4.784 4.470 0.000 0.000 0.281 65 S C 0.129 174.862 174.600 0.222 0.000 1.333 65 S CA 0.338 58.631 58.200 0.155 0.000 1.052 65 S CB 1.122 64.281 63.200 -0.068 0.000 0.884 65 S HN 0.206 nan 8.310 nan 0.000 0.506 66 T N 4.181 118.921 114.554 0.310 0.000 2.770 66 T HA 0.497 4.847 4.350 0.000 0.000 0.283 66 T C -0.587 174.292 174.700 0.298 0.000 0.988 66 T CA -0.534 61.719 62.100 0.255 0.000 0.957 66 T CB 0.535 69.504 68.868 0.168 0.000 0.930 66 T HN 0.171 nan 8.240 nan 0.000 0.443 67 L N 2.952 124.275 121.223 0.167 0.000 2.352 67 L HA 0.541 4.882 4.340 0.000 0.000 0.269 67 L C -0.023 176.838 176.870 -0.015 0.000 1.034 67 L CA -0.593 54.351 54.840 0.174 0.000 0.806 67 L CB 0.989 43.094 42.059 0.077 0.000 1.244 67 L HN 0.637 nan 8.230 nan 0.000 0.447 68 H N 0.817 119.939 119.070 0.087 0.000 2.499 68 H HA 0.650 5.206 4.556 0.000 0.000 0.340 68 H C -0.997 174.349 175.328 0.030 0.000 1.148 68 H CA -0.590 55.487 56.048 0.049 0.000 1.215 68 H CB 1.782 31.563 29.762 0.031 0.000 1.529 68 H HN 0.337 nan 8.280 nan 0.000 0.510 69 L N 3.337 124.631 121.223 0.117 0.000 2.322 69 L HA 0.560 4.900 4.340 0.000 0.000 0.281 69 L C -1.287 175.629 176.870 0.078 0.000 1.014 69 L CA -0.483 54.399 54.840 0.070 0.000 0.815 69 L CB 1.174 43.253 42.059 0.034 0.000 1.247 69 L HN 0.448 nan 8.230 nan 0.000 0.421 70 V N 5.682 125.628 119.914 0.054 0.000 2.864 70 V HA 0.549 4.669 4.120 0.000 0.000 0.314 70 V C -0.419 175.691 176.094 0.026 0.000 1.073 70 V CA -0.661 61.662 62.300 0.040 0.000 0.956 70 V CB 2.113 33.954 31.823 0.030 0.000 1.023 70 V HN 0.645 nan 8.190 nan 0.000 0.435 71 L N 3.783 125.019 121.223 0.021 0.000 2.341 71 L HA 0.598 4.938 4.340 0.000 0.000 0.278 71 L C 0.276 177.153 176.870 0.012 0.000 1.005 71 L CA -0.434 54.415 54.840 0.016 0.000 0.818 71 L CB 1.681 43.749 42.059 0.015 0.000 1.259 71 L HN 0.509 nan 8.230 nan 0.000 0.418 72 R N 2.623 123.129 120.500 0.010 0.000 2.582 72 R HA 0.613 4.953 4.340 0.000 0.000 0.271 72 R C -0.837 175.468 176.300 0.007 0.000 1.078 72 R CA -0.422 55.683 56.100 0.008 0.000 1.127 72 R CB 0.757 31.062 30.300 0.008 0.000 1.038 72 R HN 0.454 nan 8.270 nan 0.000 0.500 73 L N 0.321 121.548 121.223 0.006 0.000 2.271 73 L HA 0.875 5.215 4.340 0.000 0.000 0.265 73 L C 0.419 177.292 176.870 0.005 0.000 1.013 73 L CA -0.881 53.963 54.840 0.006 0.000 0.820 73 L CB 1.502 43.565 42.059 0.005 0.000 1.352 73 L HN 0.806 nan 8.230 nan 0.000 0.443 74 R N 0.000 120.503 120.500 0.004 0.000 0.000 74 R HA 0.000 4.340 4.340 0.000 0.000 0.000 74 R CA 0.000 nan 56.100 nan 0.000 0.000 74 R CB 0.000 nan 30.300 nan 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000