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 3pyt_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MKLSEVRKQL EEARKLSPVE LEKLVREKKR ELMELRFQAS IGQLSQNHKI DATA SEQUENCE RDLKRQIARL LT 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 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 1.707 122.104 120.400 -0.005 0.000 2.163 2 K HA -0.133 4.187 4.320 0.000 0.000 0.210 2 K C 1.792 178.393 176.600 0.002 0.000 1.048 2 K CA 2.110 58.397 56.287 -0.000 0.000 0.928 2 K CB -0.806 31.694 32.500 0.001 0.000 0.716 2 K HN 0.460 nan 8.250 nan 0.000 0.459 3 L N 0.359 121.582 121.223 0.001 0.000 1.908 3 L HA -0.358 3.982 4.340 0.000 0.000 0.227 3 L C 1.958 178.829 176.870 0.002 0.000 1.087 3 L CA 1.952 56.793 54.840 0.002 0.000 0.797 3 L CB -0.690 41.370 42.059 0.000 0.000 0.893 3 L HN 0.213 nan 8.230 nan 0.000 0.432 4 S N -0.312 115.388 115.700 0.000 0.000 2.451 4 S HA -0.391 4.079 4.470 0.000 0.000 0.272 4 S C 1.512 176.113 174.600 0.001 0.000 1.136 4 S CA 2.304 60.504 58.200 0.001 0.000 1.209 4 S CB -1.047 62.153 63.200 -0.000 0.000 1.130 4 S HN 0.623 nan 8.310 nan 0.000 0.440 5 E N 0.844 121.045 120.200 0.001 0.000 2.021 5 E HA -0.153 4.197 4.350 0.000 0.000 0.200 5 E C 2.102 178.704 176.600 0.003 0.000 1.015 5 E CA 1.619 58.020 56.400 0.002 0.000 0.824 5 E CB -0.733 28.968 29.700 0.002 0.000 0.762 5 E HN 0.371 nan 8.360 nan 0.000 0.454 6 V N 1.636 121.552 119.914 0.004 0.000 2.223 6 V HA -0.308 3.812 4.120 0.000 0.000 0.244 6 V C 2.627 178.723 176.094 0.004 0.000 1.045 6 V CA 2.292 64.595 62.300 0.004 0.000 1.000 6 V CB -0.761 31.066 31.823 0.006 0.000 0.635 6 V HN 0.258 nan 8.190 nan 0.000 0.445 7 R N 1.258 121.760 120.500 0.003 0.000 2.096 7 R HA -0.238 4.102 4.340 0.000 0.000 0.240 7 R C 2.206 178.508 176.300 0.002 0.000 1.139 7 R CA 2.443 58.545 56.100 0.003 0.000 0.952 7 R CB -0.846 29.456 30.300 0.003 0.000 0.854 7 R HN 0.501 nan 8.270 nan 0.000 0.436 8 K N 0.161 120.563 120.400 0.002 0.000 2.015 8 K HA -0.285 4.035 4.320 0.000 0.000 0.216 8 K C 2.173 178.774 176.600 0.002 0.000 1.052 8 K CA 2.271 58.559 56.287 0.002 0.000 0.937 8 K CB -0.323 32.178 32.500 0.001 0.000 0.719 8 K HN 0.494 nan 8.250 nan 0.000 0.446 9 Q N 0.316 120.117 119.800 0.002 0.000 2.443 9 Q HA -0.131 4.209 4.340 0.000 0.000 0.213 9 Q C 1.756 177.757 176.000 0.002 0.000 0.982 9 Q CA 0.790 56.594 55.803 0.002 0.000 0.894 9 Q CB 0.097 28.836 28.738 0.002 0.000 0.947 9 Q HN 0.427 nan 8.270 nan 0.000 0.480 10 L N -0.739 120.485 121.223 0.002 0.000 2.298 10 L HA -0.003 4.337 4.340 0.000 0.000 0.209 10 L C 1.655 178.526 176.870 0.002 0.000 1.084 10 L CA 0.437 55.279 54.840 0.002 0.000 0.816 10 L CB 0.009 42.070 42.059 0.003 0.000 0.967 10 L HN 0.090 nan 8.230 nan 0.000 0.460 11 E N 0.375 120.576 120.200 0.002 0.000 2.274 11 E HA -0.222 4.128 4.350 0.000 0.000 0.194 11 E C 1.837 178.438 176.600 0.001 0.000 0.996 11 E CA 0.523 56.924 56.400 0.001 0.000 0.840 11 E CB -0.009 29.691 29.700 0.001 0.000 0.772 11 E HN 0.351 nan 8.360 nan 0.000 0.491 12 E N 0.865 121.065 120.200 0.001 0.000 2.273 12 E HA -0.155 4.195 4.350 0.000 0.000 0.198 12 E C 0.186 176.786 176.600 0.001 0.000 1.002 12 E CA 0.611 57.012 56.400 0.001 0.000 0.828 12 E CB -0.048 29.653 29.700 0.001 0.000 0.747 12 E HN 0.185 nan 8.360 nan 0.000 0.491 13 A N 1.236 124.056 122.820 0.001 0.000 2.899 13 A HA 0.129 4.449 4.320 0.000 0.000 0.287 13 A C 0.453 178.037 177.584 0.001 0.000 1.715 13 A CA 0.059 52.096 52.037 0.001 0.000 1.393 13 A CB -0.250 18.750 19.000 0.001 0.000 1.070 13 A HN 0.269 nan 8.150 nan 0.000 0.587 14 R N 0.372 120.873 120.500 0.000 0.000 2.468 14 R HA 0.052 4.392 4.340 0.000 0.000 0.352 14 R C 1.020 177.320 176.300 0.000 0.000 0.858 14 R CA -0.341 55.759 56.100 0.000 0.000 1.108 14 R CB 0.311 30.611 30.300 0.000 0.000 1.741 14 R HN 0.499 nan 8.270 nan 0.000 0.504 15 K N 0.707 121.107 120.400 0.000 0.000 1.965 15 K HA -0.045 4.275 4.320 0.000 0.000 0.218 15 K C 0.876 177.475 176.600 -0.000 0.000 1.048 15 K CA 1.108 57.395 56.287 -0.000 0.000 0.960 15 K CB -0.140 32.360 32.500 -0.000 0.000 0.732 15 K HN -0.016 nan 8.250 nan 0.000 0.444 16 L N 0.318 121.541 121.223 -0.000 0.000 2.331 16 L HA 0.239 4.579 4.340 0.000 0.000 0.275 16 L C 1.141 178.011 176.870 -0.000 0.000 1.022 16 L CA 0.190 55.030 54.840 -0.000 0.000 0.812 16 L CB 1.439 43.497 42.059 -0.001 0.000 1.257 16 L HN 0.272 nan 8.230 nan 0.000 0.435 17 S N 1.769 117.469 115.700 -0.000 0.000 3.608 17 S HA 0.237 4.707 4.470 0.000 0.000 0.234 17 S C -1.569 173.031 174.600 0.000 0.000 1.077 17 S CA 0.168 58.368 58.200 0.000 0.000 0.827 17 S CB -0.194 63.007 63.200 0.000 0.000 0.964 17 S HN 0.440 nan 8.310 nan 0.000 0.547 18 P HA 0.039 nan 4.420 nan 0.000 0.216 18 P C 1.514 178.814 177.300 0.000 0.000 1.153 18 P CA 1.130 64.230 63.100 0.001 0.000 0.844 18 P CB -0.194 31.506 31.700 0.001 0.000 0.787 19 V N 0.329 120.243 119.914 -0.000 0.000 2.453 19 V HA -0.251 3.869 4.120 0.000 0.000 0.252 19 V C 2.111 178.205 176.094 -0.001 0.000 1.068 19 V CA 1.863 64.163 62.300 -0.000 0.000 1.070 19 V CB -1.333 30.490 31.823 -0.001 0.000 0.664 19 V HN 0.214 nan 8.190 nan 0.000 0.461 20 E N -0.022 120.178 120.200 -0.000 0.000 2.216 20 E HA 0.005 4.355 4.350 0.000 0.000 0.192 20 E C 2.159 178.759 176.600 0.000 0.000 0.973 20 E CA 0.784 57.184 56.400 -0.000 0.000 0.851 20 E CB -0.092 29.608 29.700 -0.000 0.000 0.804 20 E HN 0.586 nan 8.360 nan 0.000 0.477 21 L N 1.924 123.148 121.223 0.001 0.000 2.034 21 L HA -0.315 4.025 4.340 0.000 0.000 0.217 21 L C 2.063 178.933 176.870 0.001 0.000 1.077 21 L CA 1.969 56.810 54.840 0.001 0.000 0.769 21 L CB -0.139 41.921 42.059 0.001 0.000 0.890 21 L HN 0.064 nan 8.230 nan 0.000 0.435 22 E N -0.136 120.064 120.200 0.000 0.000 2.008 22 E HA -0.223 4.127 4.350 0.000 0.000 0.191 22 E C 2.171 178.770 176.600 -0.001 0.000 0.986 22 E CA 1.461 57.861 56.400 0.000 0.000 0.807 22 E CB -0.223 29.477 29.700 -0.000 0.000 0.766 22 E HN 0.507 nan 8.360 nan 0.000 0.450 23 K N 0.964 121.363 120.400 -0.001 0.000 2.077 23 K HA -0.214 4.106 4.320 0.000 0.000 0.213 23 K C 2.317 178.916 176.600 -0.003 0.000 1.051 23 K CA 1.237 57.523 56.287 -0.003 0.000 0.929 23 K CB -0.371 32.127 32.500 -0.003 0.000 0.715 23 K HN 0.137 nan 8.250 nan 0.000 0.451 24 L N 0.889 122.111 121.223 -0.001 0.000 1.994 24 L HA -0.226 4.114 4.340 0.000 0.000 0.208 24 L C 2.296 179.165 176.870 -0.001 0.000 1.071 24 L CA 1.258 56.097 54.840 -0.001 0.000 0.745 24 L CB -0.295 41.764 42.059 0.000 0.000 0.892 24 L HN 0.030 nan 8.230 nan 0.000 0.431 25 V N 0.266 120.180 119.914 0.000 0.000 2.250 25 V HA -0.396 3.724 4.120 0.000 0.000 0.250 25 V C 2.643 178.737 176.094 -0.000 0.000 1.060 25 V CA 2.375 64.676 62.300 0.001 0.000 1.030 25 V CB -0.654 31.170 31.823 0.002 0.000 0.643 25 V HN 0.495 nan 8.190 nan 0.000 0.445 26 R N -0.207 120.292 120.500 -0.002 0.000 2.094 26 R HA -0.224 4.116 4.340 0.000 0.000 0.239 26 R C 2.290 178.586 176.300 -0.007 0.000 1.137 26 R CA 2.150 58.247 56.100 -0.004 0.000 0.943 26 R CB -0.457 29.839 30.300 -0.005 0.000 0.850 26 R HN 0.646 nan 8.270 nan 0.000 0.433 27 E N 0.348 120.544 120.200 -0.007 0.000 2.085 27 E HA -0.181 4.169 4.350 0.000 0.000 0.194 27 E C 1.936 178.532 176.600 -0.008 0.000 0.994 27 E CA 0.820 57.214 56.400 -0.010 0.000 0.801 27 E CB 0.025 29.720 29.700 -0.008 0.000 0.743 27 E HN 0.125 nan 8.360 nan 0.000 0.453 28 K N 1.107 121.505 120.400 -0.003 0.000 2.103 28 K HA -0.127 4.193 4.320 0.000 0.000 0.207 28 K C 1.910 178.511 176.600 0.001 0.000 1.048 28 K CA 1.073 57.361 56.287 0.000 0.000 0.930 28 K CB -0.094 32.408 32.500 0.004 0.000 0.716 28 K HN 0.097 nan 8.250 nan 0.000 0.444 29 K N 0.267 120.667 120.400 -0.000 0.000 2.031 29 K HA -0.083 4.237 4.320 0.000 0.000 0.205 29 K C 2.148 178.745 176.600 -0.004 0.000 1.049 29 K CA 0.465 56.754 56.287 0.002 0.000 0.939 29 K CB -0.236 32.267 32.500 0.004 0.000 0.717 29 K HN 0.112 nan 8.250 nan 0.000 0.438 30 R N 1.907 122.397 120.500 -0.016 0.000 2.117 30 R HA -0.185 4.155 4.340 0.000 0.000 0.243 30 R C 1.746 178.026 176.300 -0.035 0.000 1.143 30 R CA 1.596 57.675 56.100 -0.035 0.000 0.968 30 R CB -0.003 30.273 30.300 -0.041 0.000 0.863 30 R HN 0.328 nan 8.270 nan 0.000 0.444 31 E N 0.421 120.610 120.200 -0.019 0.000 2.072 31 E HA -0.184 4.166 4.350 0.000 0.000 0.191 31 E C 2.128 178.728 176.600 -0.000 0.000 0.985 31 E CA 0.937 57.329 56.400 -0.013 0.000 0.801 31 E CB -0.127 29.569 29.700 -0.006 0.000 0.750 31 E HN 0.329 nan 8.360 nan 0.000 0.452 32 L N 0.828 122.057 121.223 0.009 0.000 2.012 32 L HA -0.217 4.123 4.340 0.000 0.000 0.210 32 L C 2.554 179.454 176.870 0.050 0.000 1.073 32 L CA 1.229 56.085 54.840 0.026 0.000 0.748 32 L CB -0.222 41.853 42.059 0.027 0.000 0.891 32 L HN 0.328 nan 8.230 nan 0.000 0.431 33 M N -0.371 119.254 119.600 0.042 0.000 2.067 33 M HA -0.280 4.200 4.480 0.000 0.000 0.260 33 M C 2.044 178.386 176.300 0.070 0.000 1.069 33 M CA 2.093 57.443 55.300 0.084 0.000 1.117 33 M CB -0.248 32.359 32.600 0.012 0.000 1.334 33 M HN 0.188 nan 8.290 nan 0.000 0.407 34 E N 0.480 120.648 120.200 -0.054 0.000 2.187 34 E HA -0.229 4.121 4.350 0.000 0.000 0.199 34 E C 1.868 178.500 176.600 0.054 0.000 1.004 34 E CA 1.473 57.830 56.400 -0.073 0.000 0.813 34 E CB -0.375 29.283 29.700 -0.071 0.000 0.736 34 E HN 0.597 nan 8.360 nan 0.000 0.468 35 L N -0.152 121.108 121.223 0.062 0.000 2.209 35 L HA -0.010 4.330 4.340 0.000 0.000 0.207 35 L C 2.248 179.170 176.870 0.086 0.000 1.094 35 L CA 1.170 56.044 54.840 0.056 0.000 0.790 35 L CB -0.099 41.977 42.059 0.028 0.000 0.932 35 L HN 0.188 nan 8.230 nan 0.000 0.447 36 R N -2.515 118.065 120.500 0.134 0.000 2.300 36 R HA 0.007 4.347 4.340 0.000 0.000 0.199 36 R C 1.736 178.118 176.300 0.137 0.000 0.920 36 R CA 0.357 56.522 56.100 0.109 0.000 1.046 36 R CB -0.447 29.901 30.300 0.082 0.000 0.984 36 R HN 0.037 nan 8.270 nan 0.000 0.493 37 F N 2.193 122.137 119.950 -0.010 0.000 2.128 37 F HA 0.007 4.534 4.527 -0.000 0.000 0.295 37 F C 2.426 178.220 175.800 -0.011 0.000 1.100 37 F CA 1.389 59.383 58.000 -0.009 0.000 1.260 37 F CB -0.359 38.637 39.000 -0.008 0.000 1.009 37 F HN -0.009 nan 8.300 nan 0.000 0.476 38 Q N -0.359 119.557 119.800 0.193 0.000 2.234 38 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 38 Q C 2.380 178.406 176.000 0.043 0.000 0.980 38 Q CA 1.285 57.141 55.803 0.090 0.000 0.869 38 Q CB -0.430 28.343 28.738 0.057 0.000 0.912 38 Q HN 0.444 nan 8.270 nan 0.000 0.436 39 A N 0.973 123.817 122.820 0.039 0.000 1.873 39 A HA -0.177 4.143 4.320 0.000 0.000 0.215 39 A C 2.288 179.862 177.584 -0.016 0.000 1.186 39 A CA 1.733 53.774 52.037 0.006 0.000 0.616 39 A CB -0.501 18.503 19.000 0.007 0.000 0.823 39 A HN 0.454 nan 8.150 nan 0.000 0.442 40 S N 0.779 116.455 115.700 -0.040 0.000 2.377 40 S HA -0.101 4.369 4.470 0.000 0.000 0.223 40 S C 1.907 176.474 174.600 -0.054 0.000 1.030 40 S CA 1.012 59.169 58.200 -0.072 0.000 0.970 40 S CB -0.960 62.152 63.200 -0.146 0.000 0.830 40 S HN 0.853 nan 8.310 nan 0.000 0.473 41 I N -0.475 120.072 120.570 -0.039 0.000 3.010 41 I HA 0.192 4.362 4.170 0.000 0.000 0.271 41 I C 1.905 178.015 176.117 -0.011 0.000 1.293 41 I CA 0.951 62.239 61.300 -0.019 0.000 1.452 41 I CB -1.415 36.589 38.000 0.007 0.000 1.082 41 I HN 0.498 nan 8.210 nan 0.000 0.484 42 G N 1.686 110.479 108.800 -0.011 0.000 5.229 42 G HA2 -0.391 3.569 3.960 0.000 0.000 0.250 42 G HA3 -0.391 3.569 3.960 0.000 0.000 0.250 42 G C 0.635 175.533 174.900 -0.003 0.000 1.380 42 G CA 0.407 45.502 45.100 -0.009 0.000 0.933 42 G HN 0.576 nan 8.290 nan 0.000 0.731 43 Q N 0.717 120.517 119.800 -0.000 0.000 2.216 43 Q HA 0.476 4.816 4.340 0.000 0.000 0.175 43 Q C 0.582 176.586 176.000 0.005 0.000 0.816 43 Q CA 0.520 56.324 55.803 0.002 0.000 1.016 43 Q CB -0.399 28.341 28.738 0.003 0.000 1.400 43 Q HN 0.607 nan 8.270 nan 0.000 0.373 44 L N -0.907 120.319 121.223 0.004 0.000 3.814 44 L HA 0.091 4.431 4.340 0.000 0.000 0.397 44 L C -0.921 175.948 176.870 -0.002 0.000 1.269 44 L CA -0.114 54.728 54.840 0.005 0.000 1.213 44 L CB 0.805 42.874 42.059 0.016 0.000 1.369 44 L HN 0.042 nan 8.230 nan 0.000 0.581 45 S N -0.080 115.614 115.700 -0.010 0.000 2.541 45 S HA 0.622 5.092 4.470 0.000 0.000 0.271 45 S C -1.161 173.416 174.600 -0.038 0.000 1.133 45 S CA -0.303 57.881 58.200 -0.026 0.000 0.876 45 S CB 1.668 64.856 63.200 -0.021 0.000 1.105 45 S HN 0.178 nan 8.310 nan 0.000 0.470 46 Q N 2.831 122.588 119.800 -0.072 0.000 2.506 46 Q HA 0.380 4.720 4.340 0.000 0.000 0.380 46 Q C 0.142 176.043 176.000 -0.164 0.000 0.867 46 Q CA -0.337 55.412 55.803 -0.089 0.000 1.093 46 Q CB 0.110 28.798 28.738 -0.084 0.000 1.388 46 Q HN 0.761 nan 8.270 nan 0.000 0.400 47 N N 1.151 119.785 118.700 -0.110 0.000 2.349 47 N HA -0.280 4.460 4.740 0.000 0.000 0.190 47 N C 1.064 176.502 175.510 -0.119 0.000 0.638 47 N CA 2.157 55.163 53.050 -0.074 0.000 1.509 47 N CB -1.339 37.151 38.487 0.004 0.000 1.496 47 N HN 0.711 nan 8.380 nan 0.000 0.396 48 H N 1.197 120.271 119.070 0.007 0.000 2.518 48 H HA -0.022 4.534 4.556 0.000 0.000 0.292 48 H C 1.299 176.632 175.328 0.009 0.000 1.068 48 H CA 1.744 57.796 56.048 0.007 0.000 1.275 48 H CB -0.111 29.654 29.762 0.006 0.000 1.375 48 H HN 0.329 nan 8.280 nan 0.000 0.563 49 K N 0.861 121.033 120.400 -0.380 0.000 2.107 49 K HA -0.140 4.180 4.320 0.000 0.000 0.211 49 K C 2.252 178.840 176.600 -0.021 0.000 1.049 49 K CA 1.431 57.631 56.287 -0.144 0.000 0.927 49 K CB -0.192 32.207 32.500 -0.169 0.000 0.714 49 K HN 0.299 nan 8.250 nan 0.000 0.452 50 I N 0.537 121.093 120.570 -0.022 0.000 2.060 50 I HA -0.279 3.891 4.170 0.000 0.000 0.233 50 I C 2.417 178.554 176.117 0.033 0.000 1.054 50 I CA 1.459 62.765 61.300 0.010 0.000 1.318 50 I CB -1.108 36.896 38.000 0.008 0.000 1.054 50 I HN 0.270 nan 8.210 nan 0.000 0.395 51 R N 1.036 121.565 120.500 0.048 0.000 2.162 51 R HA -0.272 4.068 4.340 0.000 0.000 0.245 51 R C 1.927 178.259 176.300 0.053 0.000 1.129 51 R CA 2.720 58.851 56.100 0.052 0.000 0.940 51 R CB -0.421 29.920 30.300 0.068 0.000 0.875 51 R HN 0.352 nan 8.270 nan 0.000 0.437 52 D N 0.494 120.941 120.400 0.078 0.000 2.133 52 D HA -0.204 4.436 4.640 0.000 0.000 0.195 52 D C 1.990 178.318 176.300 0.046 0.000 0.997 52 D CA 1.270 55.312 54.000 0.070 0.000 0.840 52 D CB -0.256 40.612 40.800 0.114 0.000 0.947 52 D HN 0.321 nan 8.370 nan 0.000 0.452 53 L N 0.471 121.718 121.223 0.040 0.000 1.988 53 L HA -0.176 4.164 4.340 0.000 0.000 0.207 53 L C 2.377 179.260 176.870 0.023 0.000 1.071 53 L CA 1.295 56.151 54.840 0.027 0.000 0.744 53 L CB -0.149 41.923 42.059 0.021 0.000 0.893 53 L HN -0.017 nan 8.230 nan 0.000 0.433 54 K N -0.382 120.032 120.400 0.024 0.000 2.107 54 K HA -0.266 4.054 4.320 0.000 0.000 0.211 54 K C 2.103 178.714 176.600 0.018 0.000 1.049 54 K CA 1.792 58.091 56.287 0.021 0.000 0.927 54 K CB -0.211 32.302 32.500 0.021 0.000 0.714 54 K HN 0.353 nan 8.250 nan 0.000 0.452 55 R N 0.526 121.038 120.500 0.020 0.000 2.119 55 R HA -0.040 4.300 4.340 0.000 0.000 0.222 55 R C 2.392 178.701 176.300 0.015 0.000 1.088 55 R CA 0.635 56.745 56.100 0.017 0.000 0.984 55 R CB -0.094 30.216 30.300 0.018 0.000 0.884 55 R HN 0.305 nan 8.270 nan 0.000 0.447 56 Q N 0.771 120.581 119.800 0.017 0.000 2.062 56 Q HA -0.207 4.133 4.340 0.000 0.000 0.209 56 Q C 2.166 178.173 176.000 0.011 0.000 0.996 56 Q CA 1.707 57.519 55.803 0.014 0.000 0.859 56 Q CB -0.161 28.586 28.738 0.015 0.000 0.920 56 Q HN 0.420 nan 8.270 nan 0.000 0.415 57 I N -0.046 120.531 120.570 0.012 0.000 2.315 57 I HA -0.201 3.969 4.170 0.000 0.000 0.248 57 I C 2.430 178.553 176.117 0.009 0.000 1.117 57 I CA 0.870 62.175 61.300 0.010 0.000 1.404 57 I CB -0.692 37.315 38.000 0.011 0.000 1.071 57 I HN 0.101 nan 8.210 nan 0.000 0.419 58 A N 1.376 124.202 122.820 0.010 0.000 1.902 58 A HA -0.186 4.134 4.320 0.000 0.000 0.217 58 A C 2.488 180.076 177.584 0.007 0.000 1.181 58 A CA 1.433 53.475 52.037 0.008 0.000 0.623 58 A CB -0.538 18.468 19.000 0.009 0.000 0.818 58 A HN 0.316 nan 8.150 nan 0.000 0.443 59 R N -0.768 119.736 120.500 0.007 0.000 2.066 59 R HA 0.017 4.357 4.340 0.000 0.000 0.232 59 R C 2.156 178.460 176.300 0.005 0.000 1.131 59 R CA 1.285 57.389 56.100 0.006 0.000 0.955 59 R CB -0.531 29.773 30.300 0.006 0.000 0.851 59 R HN 0.492 nan 8.270 nan 0.000 0.432 60 L N 0.567 121.793 121.223 0.006 0.000 1.990 60 L HA -0.220 4.120 4.340 0.000 0.000 0.213 60 L C 1.543 178.416 176.870 0.004 0.000 1.072 60 L CA 0.890 55.733 54.840 0.005 0.000 0.755 60 L CB -0.354 41.708 42.059 0.005 0.000 0.889 60 L HN 0.209 nan 8.230 nan 0.000 0.432 61 L N 0.297 121.523 121.223 0.005 0.000 2.885 61 L HA -0.038 4.302 4.340 0.000 0.000 0.258 61 L C 0.545 177.417 176.870 0.004 0.000 1.146 61 L CA 1.101 55.944 54.840 0.004 0.000 0.922 61 L CB -2.068 39.994 42.059 0.005 0.000 1.138 61 L HN 0.296 nan 8.230 nan 0.000 0.431 62 T N 0.000 114.556 114.554 0.004 0.000 0.000 62 T HA 0.000 4.350 4.350 0.000 0.000 0.000 62 T CA 0.000 62.102 62.100 0.003 0.000 0.000 62 T CB 0.000 68.870 68.868 0.003 0.000 0.000 62 T HN 0.000 nan 8.240 nan 0.000 0.000