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 1ubq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV 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 0.000 176.227 176.300 -0.122 0.000 0.000 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.000 1 M CB 0.000 32.560 32.600 -0.067 0.000 0.000 2 Q N 3.573 123.280 119.800 -0.154 0.000 2.243 2 Q HA 0.798 5.138 4.340 0.001 0.000 0.252 2 Q C -1.316 174.457 176.000 -0.377 0.000 0.909 2 Q CA -0.700 54.936 55.803 -0.278 0.000 0.922 2 Q CB 1.337 29.898 28.738 -0.296 0.000 1.215 2 Q HN 0.726 nan 8.270 nan 0.000 0.427 3 I N -0.810 119.482 120.570 -0.463 0.000 3.042 3 I HA 0.624 4.794 4.170 0.001 0.000 0.310 3 I C -1.398 174.332 176.117 -0.646 0.000 1.117 3 I CA -1.283 59.755 61.300 -0.436 0.000 1.003 3 I CB 1.823 39.694 38.000 -0.215 0.000 1.228 3 I HN 0.463 nan 8.210 nan 0.000 0.443 4 F N 2.318 122.242 119.950 -0.044 0.000 2.508 4 F HA 0.677 5.204 4.527 0.000 0.000 0.325 4 F C -0.288 175.472 175.800 -0.066 0.000 1.090 4 F CA -1.007 56.965 58.000 -0.046 0.000 0.945 4 F CB 2.217 41.193 39.000 -0.040 0.000 1.156 4 F HN 0.097 nan 8.300 nan 0.000 0.463 5 V N 3.122 123.093 119.914 0.096 0.000 2.350 5 V HA 0.308 4.429 4.120 0.001 0.000 0.285 5 V C -0.315 175.791 176.094 0.020 0.000 1.014 5 V CA -1.083 61.230 62.300 0.022 0.000 0.831 5 V CB 1.430 33.254 31.823 0.002 0.000 1.000 5 V HN 0.642 nan 8.190 nan 0.000 0.433 6 K N 3.549 123.924 120.400 -0.041 0.000 2.211 6 K HA 0.558 4.878 4.320 0.001 0.000 0.275 6 K C 0.325 176.939 176.600 0.024 0.000 1.024 6 K CA -0.294 55.979 56.287 -0.023 0.000 0.887 6 K CB 1.237 33.683 32.500 -0.090 0.000 1.084 6 K HN 0.862 nan 8.250 nan 0.000 0.463 7 T N 0.599 115.176 114.554 0.038 0.000 2.897 7 T HA 0.262 4.613 4.350 0.001 0.000 0.278 7 T C 1.322 176.055 174.700 0.055 0.000 0.981 7 T CA -0.891 61.236 62.100 0.046 0.000 0.973 7 T CB 0.672 69.559 68.868 0.031 0.000 1.092 7 T HN 0.566 nan 8.240 nan 0.000 0.543 8 L N 0.843 122.095 121.223 0.049 0.000 2.551 8 L HA 0.070 4.411 4.340 0.001 0.000 0.228 8 L C 2.361 179.249 176.870 0.029 0.000 1.153 8 L CA 1.132 55.998 54.840 0.042 0.000 0.851 8 L CB -0.674 41.404 42.059 0.033 0.000 0.959 8 L HN 0.981 nan 8.230 nan 0.000 0.451 9 T N -4.217 110.352 114.554 0.026 0.000 3.145 9 T HA 0.281 4.632 4.350 0.001 0.000 0.255 9 T C 1.307 176.018 174.700 0.018 0.000 1.039 9 T CA 0.315 62.426 62.100 0.019 0.000 0.928 9 T CB 0.546 69.424 68.868 0.016 0.000 1.029 9 T HN 0.395 nan 8.240 nan 0.000 0.554 10 G N 1.478 110.291 108.800 0.022 0.000 2.143 10 G HA2 -0.274 3.686 3.960 0.001 0.000 0.248 10 G HA3 -0.274 3.686 3.960 0.001 0.000 0.248 10 G C -0.131 174.778 174.900 0.015 0.000 0.991 10 G CA 0.328 45.439 45.100 0.017 0.000 0.689 10 G HN 0.848 nan 8.290 nan 0.000 0.522 11 K N 0.583 120.995 120.400 0.019 0.000 2.156 11 K HA 0.599 4.920 4.320 0.001 0.000 0.271 11 K C -0.505 176.110 176.600 0.026 0.000 0.995 11 K CA -0.249 56.050 56.287 0.020 0.000 0.890 11 K CB 0.789 33.301 32.500 0.020 0.000 1.073 11 K HN 0.035 nan 8.250 nan 0.000 0.454 12 T N 4.806 119.380 114.554 0.033 0.000 2.807 12 T HA 0.351 4.702 4.350 0.001 0.000 0.279 12 T C -0.487 174.262 174.700 0.082 0.000 0.993 12 T CA -0.702 61.431 62.100 0.056 0.000 0.970 12 T CB 0.663 69.562 68.868 0.052 0.000 0.950 12 T HN 0.643 nan 8.240 nan 0.000 0.441 13 I N 2.449 123.068 120.570 0.081 0.000 2.460 13 I HA 0.719 4.889 4.170 0.001 0.000 0.298 13 I C 0.011 176.168 176.117 0.068 0.000 0.989 13 I CA -0.579 60.759 61.300 0.062 0.000 1.173 13 I CB 1.881 39.897 38.000 0.026 0.000 1.338 13 I HN 0.665 nan 8.210 nan 0.000 0.456 14 T N 5.283 119.857 114.554 0.034 0.000 2.829 14 T HA 0.655 5.005 4.350 0.001 0.000 0.282 14 T C -0.622 174.009 174.700 -0.116 0.000 0.990 14 T CA -0.654 61.394 62.100 -0.087 0.000 1.028 14 T CB 1.603 70.429 68.868 -0.070 0.000 0.951 14 T HN 0.462 nan 8.240 nan 0.000 0.460 15 L N 1.599 122.715 121.223 -0.178 0.000 2.354 15 L HA 0.557 4.898 4.340 0.001 0.000 0.264 15 L C -0.241 176.538 176.870 -0.152 0.000 1.008 15 L CA -0.685 54.078 54.840 -0.130 0.000 0.819 15 L CB 2.156 44.148 42.059 -0.112 0.000 1.339 15 L HN 0.818 nan 8.230 nan 0.000 0.420 16 E N 1.727 121.862 120.200 -0.107 0.000 2.145 16 E HA 0.620 4.971 4.350 0.001 0.000 0.270 16 E C -1.128 175.422 176.600 -0.082 0.000 0.906 16 E CA -0.445 55.895 56.400 -0.100 0.000 0.761 16 E CB 2.219 31.873 29.700 -0.076 0.000 1.116 16 E HN 0.427 nan 8.360 nan 0.000 0.408 17 V N -0.182 119.679 119.914 -0.088 0.000 3.167 17 V HA 0.600 4.721 4.120 0.001 0.000 0.310 17 V C -0.866 175.190 176.094 -0.064 0.000 1.207 17 V CA -0.986 61.271 62.300 -0.072 0.000 1.059 17 V CB 2.477 34.251 31.823 -0.081 0.000 1.079 17 V HN 0.403 nan 8.190 nan 0.000 0.446 18 E N 1.106 121.275 120.200 -0.051 0.000 2.238 18 E HA 0.493 4.844 4.350 0.001 0.000 0.267 18 E C -2.344 174.232 176.600 -0.041 0.000 0.887 18 E CA -2.230 54.145 56.400 -0.042 0.000 0.769 18 E CB 2.219 31.900 29.700 -0.031 0.000 1.187 18 E HN 0.501 nan 8.360 nan 0.000 0.416 19 P HA -0.144 nan 4.420 nan 0.000 0.220 19 P C 0.941 178.228 177.300 -0.021 0.000 1.144 19 P CA 1.274 64.354 63.100 -0.032 0.000 0.800 19 P CB 0.292 31.976 31.700 -0.027 0.000 0.772 20 S N -2.703 112.985 115.700 -0.020 0.000 2.561 20 S HA 0.005 4.475 4.470 0.001 0.000 0.225 20 S C 0.731 175.324 174.600 -0.012 0.000 0.977 20 S CA 0.085 58.276 58.200 -0.014 0.000 0.926 20 S CB -0.747 62.444 63.200 -0.014 0.000 0.769 20 S HN 0.065 nan 8.310 nan 0.000 0.533 21 D N 3.480 123.870 120.400 -0.016 0.000 2.372 21 D HA 0.252 4.893 4.640 0.001 0.000 0.243 21 D C 0.675 176.974 176.300 -0.001 0.000 1.121 21 D CA 0.411 54.404 54.000 -0.013 0.000 0.898 21 D CB 1.195 41.981 40.800 -0.023 0.000 1.202 21 D HN 0.424 nan 8.370 nan 0.000 0.428 22 T N -0.986 113.570 114.554 0.004 0.000 2.849 22 T HA 0.185 4.535 4.350 0.001 0.000 0.284 22 T C 1.756 176.466 174.700 0.018 0.000 1.004 22 T CA -0.855 61.257 62.100 0.019 0.000 1.021 22 T CB 0.755 69.632 68.868 0.016 0.000 1.013 22 T HN 0.118 nan 8.240 nan 0.000 0.527 23 I N 0.550 121.143 120.570 0.039 0.000 2.286 23 I HA -0.109 4.061 4.170 0.001 0.000 0.248 23 I C 2.554 178.677 176.117 0.010 0.000 1.115 23 I CA 1.450 62.764 61.300 0.024 0.000 1.392 23 I CB -1.393 36.636 38.000 0.048 0.000 1.065 23 I HN 0.924 nan 8.210 nan 0.000 0.418 24 E N 1.086 121.295 120.200 0.015 0.000 2.085 24 E HA -0.299 4.052 4.350 0.001 0.000 0.194 24 E C 1.984 178.584 176.600 0.000 0.000 0.994 24 E CA 1.723 58.128 56.400 0.008 0.000 0.801 24 E CB -0.044 29.662 29.700 0.010 0.000 0.743 24 E HN 0.437 nan 8.360 nan 0.000 0.453 25 N N -0.171 118.527 118.700 -0.002 0.000 2.142 25 N HA -0.145 4.595 4.740 0.001 0.000 0.186 25 N C 1.754 177.255 175.510 -0.015 0.000 1.023 25 N CA 1.531 54.576 53.050 -0.008 0.000 0.852 25 N CB -0.135 38.346 38.487 -0.010 0.000 0.998 25 N HN 0.015 nan 8.380 nan 0.000 0.424 26 V N 0.949 120.852 119.914 -0.019 0.000 2.287 26 V HA -0.229 3.892 4.120 0.001 0.000 0.248 26 V C 2.245 178.326 176.094 -0.023 0.000 1.053 26 V CA 1.718 64.001 62.300 -0.028 0.000 1.027 26 V CB -0.500 31.300 31.823 -0.039 0.000 0.646 26 V HN 0.383 nan 8.190 nan 0.000 0.447 27 K N 0.096 120.487 120.400 -0.015 0.000 2.097 27 K HA -0.138 4.182 4.320 0.001 0.000 0.206 27 K C 2.282 178.877 176.600 -0.009 0.000 1.049 27 K CA 1.456 57.737 56.287 -0.010 0.000 0.933 27 K CB -0.399 32.099 32.500 -0.005 0.000 0.717 27 K HN 0.494 nan 8.250 nan 0.000 0.442 28 A N 1.854 124.669 122.820 -0.009 0.000 1.930 28 A HA -0.182 4.138 4.320 0.001 0.000 0.217 28 A C 1.843 179.421 177.584 -0.011 0.000 1.175 28 A CA 1.436 53.468 52.037 -0.008 0.000 0.627 28 A CB -0.235 18.760 19.000 -0.007 0.000 0.815 28 A HN 0.200 nan 8.150 nan 0.000 0.443 29 K N -0.409 119.982 120.400 -0.016 0.000 2.097 29 K HA -0.013 4.307 4.320 0.001 0.000 0.206 29 K C 1.694 178.283 176.600 -0.018 0.000 1.049 29 K CA 1.437 57.712 56.287 -0.020 0.000 0.933 29 K CB -0.316 32.167 32.500 -0.028 0.000 0.717 29 K HN 0.522 nan 8.250 nan 0.000 0.442 30 I N 1.093 121.653 120.570 -0.017 0.000 2.315 30 I HA -0.273 3.898 4.170 0.001 0.000 0.248 30 I C 2.816 178.929 176.117 -0.007 0.000 1.117 30 I CA 1.096 62.388 61.300 -0.012 0.000 1.404 30 I CB -0.163 37.831 38.000 -0.010 0.000 1.071 30 I HN 0.260 nan 8.210 nan 0.000 0.419 31 Q N 1.036 120.832 119.800 -0.006 0.000 2.050 31 Q HA -0.299 4.042 4.340 0.001 0.000 0.202 31 Q C 1.792 177.789 176.000 -0.004 0.000 0.980 31 Q CA 2.314 58.115 55.803 -0.004 0.000 0.840 31 Q CB -0.067 28.669 28.738 -0.003 0.000 0.898 31 Q HN 0.390 nan 8.270 nan 0.000 0.424 32 D N -0.046 120.350 120.400 -0.006 0.000 2.133 32 D HA -0.215 4.425 4.640 0.001 0.000 0.195 32 D C 1.708 178.005 176.300 -0.006 0.000 0.997 32 D CA 2.032 56.028 54.000 -0.007 0.000 0.840 32 D CB 0.080 40.875 40.800 -0.009 0.000 0.947 32 D HN 0.444 nan 8.370 nan 0.000 0.452 33 K N -0.904 119.492 120.400 -0.007 0.000 2.323 33 K HA 0.124 4.445 4.320 0.001 0.000 0.197 33 K C 1.275 177.873 176.600 -0.002 0.000 1.043 33 K CA 0.699 56.983 56.287 -0.006 0.000 0.997 33 K CB 0.441 32.936 32.500 -0.009 0.000 0.807 33 K HN -0.053 nan 8.250 nan 0.000 0.497 34 E N -0.120 120.080 120.200 -0.001 0.000 2.572 34 E HA 0.128 4.478 4.350 0.001 0.000 0.220 34 E C 0.616 177.217 176.600 0.002 0.000 0.945 34 E CA 0.511 56.913 56.400 0.002 0.000 1.070 34 E CB 1.441 31.144 29.700 0.004 0.000 1.090 34 E HN 0.494 nan 8.360 nan 0.000 0.506 35 G N 2.218 111.019 108.800 0.001 0.000 2.159 35 G HA2 -0.290 3.670 3.960 0.001 0.000 0.256 35 G HA3 -0.290 3.670 3.960 0.001 0.000 0.256 35 G C 0.373 175.274 174.900 0.002 0.000 0.977 35 G CA 0.297 45.398 45.100 0.001 0.000 0.652 35 G HN 0.251 nan 8.290 nan 0.000 0.531 36 I N 2.107 122.679 120.570 0.002 0.000 2.452 36 I HA 0.255 4.425 4.170 0.001 0.000 0.287 36 I C -1.794 174.325 176.117 0.003 0.000 1.079 36 I CA -2.106 59.196 61.300 0.004 0.000 1.387 36 I CB 0.988 38.991 38.000 0.005 0.000 1.404 36 I HN -0.134 nan 8.210 nan 0.000 0.522 37 P HA 0.037 nan 4.420 nan 0.000 0.265 37 P C -2.038 175.264 177.300 0.003 0.000 1.193 37 P CA -0.823 62.279 63.100 0.003 0.000 0.765 37 P CB 0.188 31.890 31.700 0.003 0.000 0.823 38 P HA -0.211 nan 4.420 nan 0.000 0.218 38 P C 1.103 178.406 177.300 0.005 0.000 1.148 38 P CA 1.349 64.450 63.100 0.003 0.000 0.822 38 P CB -0.160 31.541 31.700 0.002 0.000 0.784 39 D N -0.263 120.140 120.400 0.005 0.000 2.310 39 D HA -0.179 4.462 4.640 0.001 0.000 0.212 39 D C 1.353 177.657 176.300 0.007 0.000 0.965 39 D CA 1.037 55.041 54.000 0.006 0.000 0.879 39 D CB -0.113 40.691 40.800 0.006 0.000 0.921 39 D HN 0.271 nan 8.370 nan 0.000 0.510 40 Q N -0.423 119.381 119.800 0.007 0.000 2.384 40 Q HA 0.100 4.440 4.340 0.001 0.000 0.207 40 Q C 0.270 176.275 176.000 0.009 0.000 0.904 40 Q CA 0.005 55.812 55.803 0.008 0.000 0.933 40 Q CB 0.581 29.323 28.738 0.007 0.000 1.077 40 Q HN 0.408 nan 8.270 nan 0.000 0.522 41 Q N 1.502 121.307 119.800 0.008 0.000 2.288 41 Q HA 0.280 4.620 4.340 0.001 0.000 0.258 41 Q C -0.460 175.546 176.000 0.010 0.000 0.957 41 Q CA -0.041 55.768 55.803 0.009 0.000 0.919 41 Q CB 1.124 29.865 28.738 0.006 0.000 1.185 41 Q HN 0.020 nan 8.270 nan 0.000 0.408 42 R N 3.775 124.283 120.500 0.014 0.000 2.409 42 R HA 0.404 4.744 4.340 0.001 0.000 0.313 42 R C -1.514 174.798 176.300 0.019 0.000 0.953 42 R CA -0.417 55.691 56.100 0.014 0.000 0.849 42 R CB 0.619 30.928 30.300 0.016 0.000 1.171 42 R HN 0.596 nan 8.270 nan 0.000 0.458 43 L N 5.778 127.005 121.223 0.007 0.000 2.295 43 L HA 0.510 4.850 4.340 0.001 0.000 0.285 43 L C -0.441 176.437 176.870 0.013 0.000 1.035 43 L CA -0.966 53.880 54.840 0.010 0.000 0.806 43 L CB 1.649 43.695 42.059 -0.023 0.000 1.214 43 L HN 0.513 nan 8.230 nan 0.000 0.426 44 I N 3.631 124.246 120.570 0.075 0.000 2.465 44 I HA 0.435 4.606 4.170 0.001 0.000 0.291 44 I C -0.821 175.425 176.117 0.215 0.000 1.014 44 I CA -0.490 60.870 61.300 0.100 0.000 1.093 44 I CB 1.655 39.709 38.000 0.090 0.000 1.267 44 I HN 0.386 nan 8.210 nan 0.000 0.431 45 F N 4.867 124.802 119.950 -0.026 0.000 2.573 45 F HA 0.649 5.176 4.527 0.000 0.000 0.316 45 F C 0.568 176.374 175.800 0.010 0.000 1.148 45 F CA -0.445 57.556 58.000 0.002 0.000 0.940 45 F CB 1.816 40.776 39.000 -0.067 0.000 1.214 45 F HN 0.724 nan 8.300 nan 0.000 0.448 46 A N 3.859 126.325 122.820 -0.591 0.000 2.640 46 A HA 0.128 4.449 4.320 0.001 0.000 0.300 46 A C 1.573 179.058 177.584 -0.165 0.000 1.499 46 A CA 1.558 53.314 52.037 -0.467 0.000 0.759 46 A CB -2.218 16.412 19.000 -0.616 0.000 1.048 46 A HN 2.747 nan 8.150 nan 0.000 0.450 47 G N -1.724 107.011 108.800 -0.109 0.000 2.203 47 G HA2 -0.307 3.654 3.960 0.001 0.000 0.263 47 G HA3 -0.307 3.654 3.960 0.001 0.000 0.263 47 G C 0.043 174.937 174.900 -0.010 0.000 1.012 47 G CA 1.310 46.377 45.100 -0.055 0.000 0.749 47 G HN 1.214 nan 8.290 nan 0.000 0.512 48 K N -0.319 120.089 120.400 0.015 0.000 2.259 48 K HA 0.489 4.809 4.320 0.001 0.000 0.252 48 K C 0.102 176.709 176.600 0.012 0.000 0.936 48 K CA -0.711 55.605 56.287 0.047 0.000 0.810 48 K CB 1.793 34.366 32.500 0.123 0.000 1.143 48 K HN 0.231 nan 8.250 nan 0.000 0.427 49 Q N 3.360 123.171 119.800 0.018 0.000 2.267 49 Q HA 0.228 4.568 4.340 0.001 0.000 0.255 49 Q C -0.872 175.105 176.000 -0.038 0.000 0.923 49 Q CA -0.475 55.326 55.803 -0.004 0.000 0.925 49 Q CB 0.642 29.390 28.738 0.017 0.000 1.195 49 Q HN 0.480 nan 8.270 nan 0.000 0.417 50 L N 3.265 124.413 121.223 -0.126 0.000 2.380 50 L HA 0.294 4.634 4.340 0.001 0.000 0.273 50 L C 0.170 177.041 176.870 0.003 0.000 1.138 50 L CA -0.126 54.575 54.840 -0.232 0.000 0.832 50 L CB 0.818 42.656 42.059 -0.369 0.000 1.124 50 L HN 0.693 nan 8.230 nan 0.000 0.454 51 E N 1.331 121.626 120.200 0.159 0.000 2.191 51 E HA 0.085 4.435 4.350 0.001 0.000 0.278 51 E C 0.015 176.684 176.600 0.115 0.000 0.972 51 E CA -0.633 55.846 56.400 0.133 0.000 0.804 51 E CB 1.376 31.171 29.700 0.159 0.000 1.110 51 E HN 0.515 nan 8.360 nan 0.000 0.394 52 D N 3.083 123.523 120.400 0.067 0.000 2.149 52 D HA -0.162 4.478 4.640 0.001 0.000 0.194 52 D C 1.518 177.849 176.300 0.051 0.000 1.001 52 D CA 1.696 55.726 54.000 0.049 0.000 0.849 52 D CB -0.181 40.638 40.800 0.031 0.000 0.939 52 D HN 0.668 nan 8.370 nan 0.000 0.449 53 G N -0.167 108.663 108.800 0.051 0.000 2.813 53 G HA2 -0.085 3.875 3.960 0.001 0.000 0.209 53 G HA3 -0.085 3.875 3.960 0.001 0.000 0.209 53 G C 0.864 175.787 174.900 0.038 0.000 1.150 53 G CA -0.130 44.991 45.100 0.036 0.000 0.785 53 G HN 0.042 nan 8.290 nan 0.000 0.535 54 R N 0.513 121.056 120.500 0.071 0.000 2.546 54 R HA 0.421 4.761 4.340 0.001 0.000 0.266 54 R C 0.474 176.823 176.300 0.081 0.000 1.086 54 R CA -0.079 56.054 56.100 0.055 0.000 1.160 54 R CB 0.233 30.572 30.300 0.064 0.000 1.138 54 R HN 0.215 nan 8.270 nan 0.000 0.567 55 T N -2.630 111.950 114.554 0.044 0.000 2.944 55 T HA 0.349 4.699 4.350 0.001 0.000 0.284 55 T C 1.736 176.500 174.700 0.107 0.000 1.010 55 T CA -0.907 61.222 62.100 0.049 0.000 1.025 55 T CB 0.824 69.696 68.868 0.007 0.000 1.079 55 T HN 0.406 nan 8.240 nan 0.000 0.516 56 L N 1.073 122.338 121.223 0.069 0.000 2.083 56 L HA -0.100 4.240 4.340 0.001 0.000 0.209 56 L C 3.107 180.008 176.870 0.051 0.000 1.083 56 L CA 1.632 56.507 54.840 0.057 0.000 0.752 56 L CB -0.845 41.191 42.059 -0.039 0.000 0.899 56 L HN 0.941 nan 8.230 nan 0.000 0.433 57 S N -1.146 114.562 115.700 0.013 0.000 2.419 57 S HA -0.187 4.283 4.470 0.001 0.000 0.233 57 S C 1.517 176.108 174.600 -0.015 0.000 1.016 57 S CA 1.136 59.335 58.200 -0.002 0.000 0.974 57 S CB -0.403 62.789 63.200 -0.013 0.000 0.786 57 S HN 0.368 nan 8.310 nan 0.000 0.492 58 D N 1.209 121.573 120.400 -0.059 0.000 2.149 58 D HA -0.101 4.539 4.640 0.001 0.000 0.198 58 D C 1.112 177.263 176.300 -0.248 0.000 0.990 58 D CA 1.298 55.176 54.000 -0.204 0.000 0.839 58 D CB -0.411 40.178 40.800 -0.351 0.000 0.948 58 D HN 0.661 nan 8.370 nan 0.000 0.460 59 Y N 0.065 120.373 120.300 0.013 0.000 2.466 59 Y HA 0.118 4.669 4.550 0.001 0.000 0.272 59 Y C 0.664 176.610 175.900 0.076 0.000 1.169 59 Y CA -0.137 57.998 58.100 0.060 0.000 1.285 59 Y CB -0.295 38.196 38.460 0.051 0.000 1.078 59 Y HN -0.058 nan 8.280 nan 0.000 0.523 60 N N 1.217 119.997 118.700 0.133 0.000 2.738 60 N HA -0.226 4.514 4.740 0.001 0.000 0.249 60 N C -0.829 174.739 175.510 0.095 0.000 1.047 60 N CA -0.137 52.981 53.050 0.114 0.000 0.707 60 N CB -0.944 37.628 38.487 0.142 0.000 0.937 60 N HN 0.310 nan 8.380 nan 0.000 0.545 61 I N 1.845 122.376 120.570 -0.066 0.000 2.337 61 I HA 0.097 4.267 4.170 0.001 0.000 0.291 61 I C 0.831 176.874 176.117 -0.123 0.000 1.046 61 I CA 0.037 61.152 61.300 -0.309 0.000 1.324 61 I CB 1.128 38.808 38.000 -0.533 0.000 1.409 61 I HN 0.175 nan 8.210 nan 0.000 0.494 62 Q N 5.530 125.306 119.800 -0.039 0.000 2.195 62 Q HA 0.345 4.686 4.340 0.001 0.000 0.250 62 Q C -0.371 175.624 176.000 -0.009 0.000 0.988 62 Q CA -1.116 54.686 55.803 -0.001 0.000 0.911 62 Q CB 1.917 30.683 28.738 0.045 0.000 1.258 62 Q HN 0.499 nan 8.270 nan 0.000 0.475 63 K N 0.292 120.689 120.400 -0.005 0.000 2.527 63 K HA -0.055 4.266 4.320 0.001 0.000 0.278 63 K C -0.471 176.151 176.600 0.036 0.000 0.981 63 K CA 0.268 56.547 56.287 -0.012 0.000 1.009 63 K CB 0.291 32.785 32.500 -0.010 0.000 0.895 63 K HN 0.606 nan 8.250 nan 0.000 0.493 64 E N -0.569 119.647 120.200 0.027 0.000 3.286 64 E HA -0.194 4.157 4.350 0.001 0.000 0.292 64 E C -0.879 175.888 176.600 0.278 0.000 0.928 64 E CA 0.960 57.469 56.400 0.182 0.000 0.982 64 E CB -1.349 28.504 29.700 0.255 0.000 1.500 64 E HN 0.662 nan 8.360 nan 0.000 0.441 65 S N 0.076 115.873 115.700 0.161 0.000 2.593 65 S HA 0.354 4.825 4.470 0.001 0.000 0.269 65 S C 0.319 175.074 174.600 0.258 0.000 1.334 65 S CA -0.072 58.257 58.200 0.215 0.000 1.015 65 S CB 1.198 64.436 63.200 0.064 0.000 0.912 65 S HN 0.169 nan 8.310 nan 0.000 0.541 66 T N 2.880 117.599 114.554 0.275 0.000 2.792 66 T HA 0.503 4.854 4.350 0.001 0.000 0.280 66 T C -0.419 174.354 174.700 0.121 0.000 0.990 66 T CA -0.506 61.696 62.100 0.169 0.000 0.960 66 T CB 0.392 69.288 68.868 0.047 0.000 0.939 66 T HN 0.325 nan 8.240 nan 0.000 0.439 67 L N 2.988 124.224 121.223 0.023 0.000 2.344 67 L HA 0.563 4.903 4.340 0.001 0.000 0.272 67 L C 0.259 177.033 176.870 -0.161 0.000 1.035 67 L CA -1.207 53.656 54.840 0.039 0.000 0.807 67 L CB 0.988 43.053 42.059 0.011 0.000 1.237 67 L HN 0.527 nan 8.230 nan 0.000 0.442 68 H N 2.196 121.318 119.070 0.087 0.000 2.457 68 H HA 0.355 4.911 4.556 0.001 0.000 0.335 68 H C -0.938 174.409 175.328 0.032 0.000 1.115 68 H CA -0.685 55.393 56.048 0.051 0.000 1.219 68 H CB 2.768 32.550 29.762 0.034 0.000 1.471 68 H HN 0.225 nan 8.280 nan 0.000 0.491 69 L N 4.554 125.843 121.223 0.111 0.000 2.280 69 L HA 0.294 4.635 4.340 0.001 0.000 0.287 69 L C -1.040 175.870 176.870 0.067 0.000 1.023 69 L CA -0.494 54.387 54.840 0.068 0.000 0.819 69 L CB 0.790 42.871 42.059 0.037 0.000 1.212 69 L HN 0.263 nan 8.230 nan 0.000 0.420 70 V N 5.804 125.750 119.914 0.053 0.000 2.483 70 V HA 0.454 4.574 4.120 0.001 0.000 0.295 70 V C -0.173 175.936 176.094 0.025 0.000 1.035 70 V CA -0.751 61.571 62.300 0.037 0.000 0.896 70 V CB 1.677 33.517 31.823 0.030 0.000 0.986 70 V HN 0.525 nan 8.190 nan 0.000 0.447 71 L N 4.757 125.992 121.223 0.020 0.000 2.307 71 L HA 0.549 4.890 4.340 0.001 0.000 0.282 71 L C 0.354 177.231 176.870 0.012 0.000 1.051 71 L CA 0.037 54.886 54.840 0.015 0.000 0.804 71 L CB 1.221 43.289 42.059 0.014 0.000 1.197 71 L HN 0.713 nan 8.230 nan 0.000 0.431 72 R N 4.256 124.762 120.500 0.010 0.000 2.312 72 R HA 0.462 4.802 4.340 0.001 0.000 0.310 72 R C -1.507 174.798 176.300 0.008 0.000 1.064 72 R CA -0.749 55.356 56.100 0.009 0.000 0.983 72 R CB 0.556 30.861 30.300 0.009 0.000 1.139 72 R HN 0.367 nan 8.270 nan 0.000 0.536 73 L N 2.991 124.218 121.223 0.007 0.000 2.418 73 L HA 0.378 4.718 4.340 0.001 0.000 0.265 73 L C 0.690 177.563 176.870 0.005 0.000 1.143 73 L CA -0.111 54.733 54.840 0.006 0.000 0.809 73 L CB 0.972 43.034 42.059 0.006 0.000 1.124 73 L HN 0.534 nan 8.230 nan 0.000 0.456 74 R N 1.577 122.080 120.500 0.005 0.000 2.391 74 R HA 0.554 4.894 4.340 0.001 0.000 0.310 74 R C -0.620 175.682 176.300 0.004 0.000 1.174 74 R CA 0.125 56.228 56.100 0.005 0.000 1.118 74 R CB 0.069 30.372 30.300 0.005 0.000 1.134 74 R HN 0.837 nan 8.270 nan 0.000 0.524 75 G N 1.066 109.868 108.800 0.004 0.000 3.101 75 G HA2 0.313 4.274 3.960 0.001 0.000 0.672 75 G HA3 0.313 4.274 3.960 0.001 0.000 0.672 75 G C -0.607 174.295 174.900 0.003 0.000 1.331 75 G CA -0.637 44.465 45.100 0.003 0.000 0.925 75 G HN 0.883 nan 8.290 nan 0.000 0.596 76 G N 0.000 108.802 108.800 0.003 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 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925