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 1hwu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKQVTAIIKP FKLDEVRESL AEVGVTGLTV TEVKGFXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXPKVK IEVVVDDKVV EQAVDAIIKA ARTGKIGDGK IFVQEVEQVI DATA SEQUENCE RIRTGETGPD AV 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 1.552 121.959 120.400 0.011 0.000 2.385 2 K HA 0.553 4.874 4.320 0.000 0.000 0.248 2 K C -1.411 175.200 176.600 0.018 0.000 0.955 2 K CA -0.717 55.580 56.287 0.016 0.000 0.816 2 K CB 2.420 34.931 32.500 0.017 0.000 1.250 2 K HN 0.772 nan 8.250 nan 0.000 0.434 3 Q N 1.778 121.593 119.800 0.025 0.000 2.325 3 Q HA 0.337 4.677 4.340 0.000 0.000 0.262 3 Q C -1.229 174.797 176.000 0.043 0.000 0.968 3 Q CA -0.620 55.201 55.803 0.030 0.000 0.877 3 Q CB 1.370 30.128 28.738 0.032 0.000 1.253 3 Q HN 0.291 nan 8.270 nan 0.000 0.448 4 V N 4.319 124.254 119.914 0.034 0.000 2.370 4 V HA 0.357 4.478 4.120 0.000 0.000 0.279 4 V C -0.148 175.969 176.094 0.038 0.000 1.029 4 V CA -0.286 62.034 62.300 0.034 0.000 0.870 4 V CB 1.573 33.403 31.823 0.011 0.000 0.984 4 V HN 0.835 nan 8.190 nan 0.000 0.451 5 T N 4.377 118.971 114.554 0.067 0.000 2.855 5 T HA 0.784 5.134 4.350 0.000 0.000 0.281 5 T C -0.183 174.487 174.700 -0.051 0.000 1.007 5 T CA -0.365 61.775 62.100 0.067 0.000 1.009 5 T CB 1.727 70.726 68.868 0.219 0.000 0.983 5 T HN 0.886 nan 8.240 nan 0.000 0.455 6 A N 2.867 125.644 122.820 -0.071 0.000 2.398 6 A HA 0.741 5.061 4.320 0.000 0.000 0.301 6 A C -1.311 176.202 177.584 -0.119 0.000 1.041 6 A CA -0.680 51.267 52.037 -0.149 0.000 0.711 6 A CB 0.711 19.642 19.000 -0.115 0.000 1.240 6 A HN 0.600 nan 8.150 nan 0.000 0.420 7 I N 3.762 124.234 120.570 -0.163 0.000 2.355 7 I HA 0.527 4.697 4.170 0.000 0.000 0.288 7 I C 0.112 176.158 176.117 -0.118 0.000 0.999 7 I CA -0.859 60.384 61.300 -0.095 0.000 1.163 7 I CB 0.412 38.381 38.000 -0.051 0.000 1.316 7 I HN 0.672 nan 8.210 nan 0.000 0.454 8 I N 2.016 122.517 120.570 -0.116 0.000 3.239 8 I HA 0.635 4.805 4.170 0.000 0.000 0.314 8 I C -0.374 175.629 176.117 -0.190 0.000 1.126 8 I CA -1.317 59.890 61.300 -0.156 0.000 0.973 8 I CB 1.958 39.861 38.000 -0.161 0.000 1.252 8 I HN 0.210 nan 8.210 nan 0.000 0.463 9 K N 2.265 122.483 120.400 -0.304 0.000 2.298 9 K HA 0.303 4.624 4.320 0.000 0.000 0.280 9 K C -1.867 174.462 176.600 -0.451 0.000 1.032 9 K CA -1.211 54.819 56.287 -0.429 0.000 0.958 9 K CB 0.827 32.865 32.500 -0.770 0.000 0.978 9 K HN 0.378 nan 8.250 nan 0.000 0.472 10 P HA -0.211 nan 4.420 nan 0.000 0.216 10 P C 0.699 177.949 177.300 -0.084 0.000 1.150 10 P CA 1.375 64.405 63.100 -0.117 0.000 0.843 10 P CB -0.063 31.634 31.700 -0.005 0.000 0.787 11 F N -1.371 118.571 119.950 -0.014 0.000 2.502 11 F HA 0.113 4.640 4.527 0.000 0.000 0.298 11 F C 1.479 177.271 175.800 -0.012 0.000 1.111 11 F CA 0.603 58.595 58.000 -0.012 0.000 1.445 11 F CB -1.173 37.820 39.000 -0.012 0.000 1.081 11 F HN -0.257 nan 8.300 nan 0.000 0.558 12 K N 1.363 121.608 120.400 -0.259 0.000 2.444 12 K HA 0.130 4.450 4.320 0.000 0.000 0.193 12 K C 2.024 178.583 176.600 -0.069 0.000 1.024 12 K CA 0.069 56.280 56.287 -0.127 0.000 1.077 12 K CB -0.303 32.054 32.500 -0.238 0.000 0.833 12 K HN 0.456 nan 8.250 nan 0.000 0.517 13 L N 1.313 122.502 121.223 -0.058 0.000 1.989 13 L HA -0.258 4.082 4.340 0.000 0.000 0.211 13 L C 1.332 178.193 176.870 -0.015 0.000 1.071 13 L CA 1.852 56.670 54.840 -0.037 0.000 0.749 13 L CB -0.194 41.850 42.059 -0.024 0.000 0.890 13 L HN 0.174 nan 8.230 nan 0.000 0.431 14 D N -0.105 120.298 120.400 0.006 0.000 2.123 14 D HA -0.225 4.415 4.640 0.000 0.000 0.196 14 D C 2.049 178.353 176.300 0.007 0.000 0.992 14 D CA 1.532 55.539 54.000 0.011 0.000 0.833 14 D CB -0.067 40.747 40.800 0.023 0.000 0.954 14 D HN 0.544 nan 8.370 nan 0.000 0.455 15 E N 0.176 120.381 120.200 0.008 0.000 2.107 15 E HA -0.064 4.286 4.350 0.000 0.000 0.191 15 E C 2.346 178.941 176.600 -0.007 0.000 0.982 15 E CA 0.263 56.666 56.400 0.006 0.000 0.809 15 E CB 0.206 29.915 29.700 0.015 0.000 0.756 15 E HN 0.068 nan 8.360 nan 0.000 0.459 16 V N 1.794 121.697 119.914 -0.019 0.000 2.295 16 V HA -0.273 3.847 4.120 0.000 0.000 0.246 16 V C 2.522 178.605 176.094 -0.019 0.000 1.049 16 V CA 2.128 64.412 62.300 -0.026 0.000 1.024 16 V CB -0.533 31.264 31.823 -0.044 0.000 0.648 16 V HN 0.244 nan 8.190 nan 0.000 0.447 17 R N 0.407 120.898 120.500 -0.015 0.000 2.115 17 R HA -0.219 4.121 4.340 0.000 0.000 0.230 17 R C 2.185 178.481 176.300 -0.006 0.000 1.111 17 R CA 1.968 58.062 56.100 -0.010 0.000 0.976 17 R CB -0.228 30.068 30.300 -0.007 0.000 0.870 17 R HN 0.547 nan 8.270 nan 0.000 0.445 18 E N 0.550 120.747 120.200 -0.004 0.000 2.072 18 E HA -0.153 4.198 4.350 0.000 0.000 0.191 18 E C 1.893 178.491 176.600 -0.003 0.000 0.985 18 E CA 1.879 58.278 56.400 -0.002 0.000 0.801 18 E CB -0.275 29.425 29.700 0.001 0.000 0.750 18 E HN 0.300 nan 8.360 nan 0.000 0.452 19 S N -0.865 114.832 115.700 -0.006 0.000 2.402 19 S HA -0.070 4.400 4.470 0.000 0.000 0.229 19 S C 1.808 176.403 174.600 -0.008 0.000 1.021 19 S CA 0.758 58.954 58.200 -0.007 0.000 0.974 19 S CB -0.302 62.892 63.200 -0.009 0.000 0.800 19 S HN 0.278 nan 8.310 nan 0.000 0.484 20 L N 1.991 123.208 121.223 -0.010 0.000 2.017 20 L HA 0.090 4.430 4.340 0.000 0.000 0.208 20 L C 2.944 179.811 176.870 -0.006 0.000 1.073 20 L CA 1.982 56.817 54.840 -0.009 0.000 0.745 20 L CB -1.913 40.140 42.059 -0.010 0.000 0.894 20 L HN 0.456 nan 8.230 nan 0.000 0.432 21 A N -1.073 121.745 122.820 -0.005 0.000 1.978 21 A HA -0.230 4.090 4.320 0.000 0.000 0.220 21 A C 2.242 179.825 177.584 -0.002 0.000 1.170 21 A CA 1.678 53.714 52.037 -0.003 0.000 0.636 21 A CB -0.432 18.567 19.000 -0.002 0.000 0.810 21 A HN 0.396 nan 8.150 nan 0.000 0.448 22 E N -0.315 119.883 120.200 -0.003 0.000 2.274 22 E HA -0.068 4.282 4.350 0.000 0.000 0.194 22 E C 1.465 178.064 176.600 -0.002 0.000 0.996 22 E CA 1.160 57.559 56.400 -0.002 0.000 0.840 22 E CB -0.112 29.587 29.700 -0.002 0.000 0.772 22 E HN 0.535 nan 8.360 nan 0.000 0.491 23 V N -3.673 116.239 119.914 -0.003 0.000 3.342 23 V HA 0.481 4.601 4.120 0.000 0.000 0.322 23 V C 1.181 177.273 176.094 -0.002 0.000 1.370 23 V CA 0.321 62.619 62.300 -0.003 0.000 1.170 23 V CB -0.225 31.596 31.823 -0.004 0.000 1.101 23 V HN 0.192 nan 8.190 nan 0.000 0.442 24 G N 0.163 108.961 108.800 -0.002 0.000 2.143 24 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 24 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 24 G C 0.119 175.019 174.900 -0.001 0.000 0.991 24 G CA 0.291 45.390 45.100 -0.001 0.000 0.689 24 G HN 1.590 nan 8.290 nan 0.000 0.522 25 V N 1.748 121.660 119.914 -0.002 0.000 2.350 25 V HA 0.848 4.968 4.120 0.000 0.000 0.276 25 V C 0.576 176.669 176.094 -0.002 0.000 1.028 25 V CA 1.057 63.356 62.300 -0.002 0.000 0.860 25 V CB 1.037 32.859 31.823 -0.003 0.000 0.990 25 V HN 1.053 nan 8.190 nan 0.000 0.453 26 T N 2.253 116.806 114.554 -0.001 0.000 2.633 26 T HA 0.760 5.110 4.350 0.000 0.000 0.262 26 T C 0.844 175.544 174.700 0.000 0.000 0.920 26 T CA -0.267 61.832 62.100 -0.001 0.000 1.062 26 T CB 1.105 69.973 68.868 -0.000 0.000 1.390 26 T HN 2.136 nan 8.240 nan 0.000 0.549 27 G N 0.272 109.073 108.800 0.001 0.000 2.212 27 G HA2 -0.092 3.868 3.960 0.000 0.000 0.255 27 G HA3 -0.092 3.868 3.960 0.000 0.000 0.255 27 G C -0.368 174.534 174.900 0.002 0.000 1.062 27 G CA -0.092 45.009 45.100 0.002 0.000 0.815 27 G HN 0.686 nan 8.290 nan 0.000 0.497 28 L N 0.370 121.594 121.223 0.001 0.000 2.418 28 L HA 0.689 5.029 4.340 0.000 0.000 0.265 28 L C 1.015 177.886 176.870 0.002 0.000 1.143 28 L CA 0.281 55.122 54.840 0.001 0.000 0.809 28 L CB 1.357 43.415 42.059 -0.003 0.000 1.124 28 L HN 0.168 nan 8.230 nan 0.000 0.456 29 T N 1.591 116.148 114.554 0.004 0.000 2.829 29 T HA 0.689 5.039 4.350 0.000 0.000 0.280 29 T C -0.856 173.847 174.700 0.005 0.000 0.999 29 T CA -0.412 61.692 62.100 0.006 0.000 0.983 29 T CB 1.598 70.471 68.868 0.009 0.000 0.968 29 T HN 0.224 nan 8.240 nan 0.000 0.446 30 V N 3.153 123.069 119.914 0.004 0.000 2.656 30 V HA 0.659 4.779 4.120 0.000 0.000 0.307 30 V C -0.218 175.880 176.094 0.006 0.000 1.051 30 V CA -0.654 61.647 62.300 0.002 0.000 0.893 30 V CB 2.326 34.148 31.823 -0.001 0.000 0.999 30 V HN 0.999 nan 8.190 nan 0.000 0.426 31 T N 3.424 117.983 114.554 0.008 0.000 2.861 31 T HA 0.423 4.773 4.350 0.000 0.000 0.287 31 T C -0.636 174.071 174.700 0.011 0.000 1.003 31 T CA -0.666 61.441 62.100 0.013 0.000 0.977 31 T CB 1.627 70.507 68.868 0.020 0.000 0.996 31 T HN 0.690 nan 8.240 nan 0.000 0.448 32 E N 1.950 122.158 120.200 0.012 0.000 2.223 32 E HA 0.469 4.819 4.350 0.000 0.000 0.282 32 E C 0.088 176.700 176.600 0.020 0.000 1.046 32 E CA -0.626 55.780 56.400 0.011 0.000 0.857 32 E CB 0.953 30.660 29.700 0.011 0.000 1.055 32 E HN 0.468 nan 8.360 nan 0.000 0.409 33 V N -0.049 119.877 119.914 0.020 0.000 3.155 33 V HA 0.581 4.701 4.120 0.000 0.000 0.313 33 V C -0.771 175.340 176.094 0.028 0.000 1.162 33 V CA -1.195 61.127 62.300 0.038 0.000 1.048 33 V CB 2.014 33.866 31.823 0.049 0.000 1.092 33 V HN 0.475 nan 8.190 nan 0.000 0.447 34 K N 0.881 121.315 120.400 0.056 0.000 2.323 34 K HA 0.693 5.013 4.320 0.000 0.000 0.259 34 K C -0.195 176.426 176.600 0.035 0.000 0.947 34 K CA -0.243 56.046 56.287 0.004 0.000 0.819 34 K CB 2.071 34.594 32.500 0.039 0.000 1.109 34 K HN 1.149 nan 8.250 nan 0.000 0.429 35 G N 2.941 111.695 108.800 -0.077 0.000 2.319 35 G HA2 0.495 4.455 3.960 0.000 0.000 0.308 35 G HA3 0.495 4.455 3.960 0.000 0.000 0.308 35 G C -0.892 173.911 174.900 -0.162 0.000 1.117 35 G CA -0.264 44.827 45.100 -0.015 0.000 0.903 35 G HN 0.320 nan 8.290 nan 0.000 0.436 58 K N 0.253 120.631 120.400 -0.038 0.000 2.331 58 K HA 0.812 5.133 4.320 0.000 0.000 0.238 58 K C -0.916 175.663 176.600 -0.036 0.000 1.058 58 K CA -1.007 55.252 56.287 -0.046 0.000 0.871 58 K CB 2.312 34.788 32.500 -0.039 0.000 1.292 58 K HN 0.220 nan 8.250 nan 0.000 0.470 59 V N 1.460 121.344 119.914 -0.050 0.000 2.588 59 V HA 0.284 4.404 4.120 0.000 0.000 0.304 59 V C -0.341 175.735 176.094 -0.030 0.000 1.042 59 V CA -0.889 61.390 62.300 -0.035 0.000 0.877 59 V CB 1.918 33.712 31.823 -0.047 0.000 0.996 59 V HN 0.594 nan 8.190 nan 0.000 0.425 60 K N 5.534 125.930 120.400 -0.008 0.000 2.156 60 K HA 0.689 5.010 4.320 0.000 0.000 0.271 60 K C -1.326 175.273 176.600 -0.003 0.000 0.995 60 K CA -0.468 55.820 56.287 0.002 0.000 0.890 60 K CB 1.276 33.796 32.500 0.033 0.000 1.073 60 K HN 0.621 nan 8.250 nan 0.000 0.454 61 I N 2.939 123.504 120.570 -0.009 0.000 2.509 61 I HA 0.273 4.443 4.170 0.000 0.000 0.293 61 I C -0.671 175.448 176.117 0.005 0.000 1.020 61 I CA -0.720 60.575 61.300 -0.008 0.000 1.088 61 I CB 2.173 40.158 38.000 -0.024 0.000 1.267 61 I HN 0.637 nan 8.210 nan 0.000 0.430 62 E N 4.754 124.961 120.200 0.010 0.000 2.248 62 E HA 0.660 5.010 4.350 0.000 0.000 0.267 62 E C -1.525 175.083 176.600 0.012 0.000 0.877 62 E CA -0.705 55.706 56.400 0.019 0.000 0.759 62 E CB 3.503 33.219 29.700 0.027 0.000 1.182 62 E HN 0.240 nan 8.360 nan 0.000 0.418 63 V N 3.292 123.213 119.914 0.013 0.000 2.777 63 V HA 0.305 4.425 4.120 0.000 0.000 0.306 63 V C -1.442 174.659 176.094 0.012 0.000 1.112 63 V CA -0.629 61.676 62.300 0.009 0.000 0.917 63 V CB 2.092 33.917 31.823 0.003 0.000 1.018 63 V HN 0.456 nan 8.190 nan 0.000 0.426 64 V N 7.569 127.489 119.914 0.010 0.000 2.318 64 V HA 0.525 4.645 4.120 0.000 0.000 0.271 64 V C 0.078 176.176 176.094 0.008 0.000 1.030 64 V CA -0.164 62.143 62.300 0.011 0.000 0.844 64 V CB 1.389 33.218 31.823 0.010 0.000 1.015 64 V HN 0.818 nan 8.190 nan 0.000 0.460 65 V N 1.300 121.218 119.914 0.008 0.000 3.103 65 V HA 0.626 4.746 4.120 0.000 0.000 0.318 65 V C 0.033 176.130 176.094 0.006 0.000 1.114 65 V CA -0.990 61.313 62.300 0.006 0.000 1.020 65 V CB 1.983 33.809 31.823 0.005 0.000 1.085 65 V HN 0.681 nan 8.190 nan 0.000 0.446 66 D N 0.816 121.219 120.400 0.004 0.000 2.414 66 D HA 0.022 4.663 4.640 0.000 0.000 0.242 66 D C 0.348 176.651 176.300 0.005 0.000 1.129 66 D CA 0.021 54.024 54.000 0.004 0.000 0.885 66 D CB 1.631 42.433 40.800 0.003 0.000 1.198 66 D HN 0.692 nan 8.370 nan 0.000 0.437 67 D N 2.426 122.828 120.400 0.005 0.000 2.158 67 D HA -0.203 4.437 4.640 0.000 0.000 0.197 67 D C 1.651 177.954 176.300 0.004 0.000 0.995 67 D CA 0.983 54.986 54.000 0.005 0.000 0.846 67 D CB -0.031 40.773 40.800 0.005 0.000 0.941 67 D HN 0.525 nan 8.370 nan 0.000 0.456 68 K N 0.899 121.300 120.400 0.003 0.000 2.360 68 K HA -0.110 4.210 4.320 0.000 0.000 0.201 68 K C 1.191 177.792 176.600 0.002 0.000 1.046 68 K CA 0.957 57.246 56.287 0.002 0.000 0.940 68 K CB 0.271 32.772 32.500 0.002 0.000 0.748 68 K HN 0.198 nan 8.250 nan 0.000 0.465 69 V N -3.099 116.817 119.914 0.002 0.000 3.276 69 V HA 0.116 4.236 4.120 0.000 0.000 0.319 69 V C 1.472 177.567 176.094 0.001 0.000 1.427 69 V CA -0.293 62.008 62.300 0.001 0.000 1.102 69 V CB 0.524 32.347 31.823 0.000 0.000 1.020 69 V HN -0.099 nan 8.190 nan 0.000 0.456 70 V N 1.030 120.945 119.914 0.003 0.000 2.407 70 V HA -0.156 3.964 4.120 0.000 0.000 0.248 70 V C 2.763 178.857 176.094 0.000 0.000 1.055 70 V CA 2.506 64.808 62.300 0.003 0.000 1.049 70 V CB -0.307 31.520 31.823 0.007 0.000 0.662 70 V HN 0.577 nan 8.190 nan 0.000 0.455 71 E N -0.341 119.859 120.200 0.000 0.000 2.047 71 E HA -0.197 4.153 4.350 0.000 0.000 0.191 71 E C 2.213 178.811 176.600 -0.004 0.000 0.987 71 E CA 1.130 57.529 56.400 -0.001 0.000 0.799 71 E CB -0.402 29.297 29.700 -0.001 0.000 0.752 71 E HN 0.572 nan 8.360 nan 0.000 0.449 72 Q N -0.210 119.588 119.800 -0.003 0.000 2.045 72 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 72 Q C 2.114 178.110 176.000 -0.007 0.000 0.991 72 Q CA 1.741 57.541 55.803 -0.005 0.000 0.851 72 Q CB -0.214 28.523 28.738 -0.003 0.000 0.911 72 Q HN 0.308 nan 8.270 nan 0.000 0.418 73 A N -0.206 122.610 122.820 -0.006 0.000 1.902 73 A HA -0.133 4.187 4.320 0.000 0.000 0.217 73 A C 2.212 179.787 177.584 -0.015 0.000 1.181 73 A CA 1.406 53.437 52.037 -0.009 0.000 0.623 73 A CB -0.581 18.415 19.000 -0.006 0.000 0.818 73 A HN 0.266 nan 8.150 nan 0.000 0.443 74 V N 0.236 120.142 119.914 -0.014 0.000 2.427 74 V HA -0.234 3.886 4.120 0.000 0.000 0.248 74 V C 2.256 178.336 176.094 -0.024 0.000 1.051 74 V CA 2.400 64.687 62.300 -0.021 0.000 1.048 74 V CB -0.751 31.062 31.823 -0.017 0.000 0.666 74 V HN 0.697 nan 8.190 nan 0.000 0.456 75 D N 0.199 120.589 120.400 -0.017 0.000 2.117 75 D HA -0.116 4.524 4.640 0.000 0.000 0.198 75 D C 2.135 178.424 176.300 -0.017 0.000 0.982 75 D CA 1.337 55.327 54.000 -0.016 0.000 0.828 75 D CB -0.122 40.672 40.800 -0.011 0.000 0.967 75 D HN 0.365 nan 8.370 nan 0.000 0.464 76 A N -0.110 122.701 122.820 -0.016 0.000 1.972 76 A HA -0.105 4.215 4.320 0.000 0.000 0.219 76 A C 2.267 179.838 177.584 -0.022 0.000 1.169 76 A CA 0.981 53.008 52.037 -0.016 0.000 0.635 76 A CB -0.689 18.303 19.000 -0.013 0.000 0.810 76 A HN 0.353 nan 8.150 nan 0.000 0.446 77 I N -0.538 120.014 120.570 -0.029 0.000 2.163 77 I HA -0.233 3.937 4.170 0.000 0.000 0.240 77 I C 2.281 178.371 176.117 -0.044 0.000 1.081 77 I CA 1.266 62.541 61.300 -0.041 0.000 1.353 77 I CB -0.298 37.671 38.000 -0.052 0.000 1.054 77 I HN 0.276 nan 8.210 nan 0.000 0.407 78 I N 0.604 121.149 120.570 -0.041 0.000 2.163 78 I HA -0.341 3.829 4.170 0.000 0.000 0.243 78 I C 2.525 178.625 176.117 -0.029 0.000 1.085 78 I CA 1.562 62.839 61.300 -0.039 0.000 1.347 78 I CB -0.440 37.540 38.000 -0.033 0.000 1.044 78 I HN 0.142 nan 8.210 nan 0.000 0.408 79 K N 0.622 121.009 120.400 -0.022 0.000 2.034 79 K HA -0.244 4.077 4.320 0.000 0.000 0.214 79 K C 2.181 178.772 176.600 -0.014 0.000 1.051 79 K CA 1.944 58.222 56.287 -0.015 0.000 0.931 79 K CB -0.354 32.139 32.500 -0.011 0.000 0.715 79 K HN 0.392 nan 8.250 nan 0.000 0.446 80 A N 0.714 123.523 122.820 -0.018 0.000 1.975 80 A HA 0.087 4.407 4.320 0.000 0.000 0.215 80 A C 2.140 179.710 177.584 -0.023 0.000 1.170 80 A CA 1.326 53.354 52.037 -0.016 0.000 0.656 80 A CB -0.192 18.797 19.000 -0.018 0.000 0.821 80 A HN 0.324 nan 8.150 nan 0.000 0.449 81 A N -0.788 122.007 122.820 -0.041 0.000 2.178 81 A HA 0.180 4.500 4.320 0.000 0.000 0.211 81 A C 1.411 178.966 177.584 -0.049 0.000 1.157 81 A CA -0.017 51.983 52.037 -0.062 0.000 0.780 81 A CB -0.265 18.680 19.000 -0.092 0.000 0.828 81 A HN 0.397 nan 8.150 nan 0.000 0.476 82 R N 1.534 122.016 120.500 -0.031 0.000 2.413 82 R HA 0.102 4.442 4.340 0.000 0.000 0.333 82 R C 1.253 177.554 176.300 0.003 0.000 1.074 82 R CA 0.817 56.905 56.100 -0.020 0.000 0.982 82 R CB 0.232 30.522 30.300 -0.017 0.000 0.981 82 R HN 0.461 nan 8.270 nan 0.000 0.452 83 T N 0.648 115.211 114.554 0.014 0.000 2.901 83 T HA 0.163 4.513 4.350 0.000 0.000 0.252 83 T C 1.377 176.095 174.700 0.030 0.000 1.035 83 T CA 0.877 63.004 62.100 0.046 0.000 1.142 83 T CB 0.221 69.145 68.868 0.094 0.000 0.869 83 T HN 0.684 nan 8.240 nan 0.000 0.442 84 G N 1.086 109.897 108.800 0.019 0.000 2.380 84 G HA2 -0.112 3.849 3.960 0.000 0.000 0.197 84 G HA3 -0.112 3.849 3.960 0.000 0.000 0.197 84 G C 0.070 174.979 174.900 0.015 0.000 1.001 84 G CA -0.159 44.948 45.100 0.013 0.000 0.668 84 G HN 0.686 nan 8.290 nan 0.000 0.483 85 K N 0.313 120.728 120.400 0.025 0.000 2.098 85 K HA 0.616 4.936 4.320 0.000 0.000 0.244 85 K C 0.457 177.068 176.600 0.018 0.000 1.014 85 K CA -0.594 55.707 56.287 0.024 0.000 0.917 85 K CB 1.728 34.250 32.500 0.036 0.000 1.072 85 K HN 0.365 nan 8.250 nan 0.000 0.477 86 I N 0.129 120.708 120.570 0.016 0.000 2.775 86 I HA 0.016 4.186 4.170 0.000 0.000 0.290 86 I C 0.882 177.004 176.117 0.009 0.000 1.203 86 I CA 1.560 62.866 61.300 0.010 0.000 1.433 86 I CB -0.039 37.967 38.000 0.011 0.000 1.354 86 I HN 0.880 nan 8.210 nan 0.000 0.579 87 G N 4.334 113.133 108.800 -0.002 0.000 2.141 87 G HA2 -0.255 3.705 3.960 0.000 0.000 0.231 87 G HA3 -0.255 3.705 3.960 0.000 0.000 0.231 87 G C 0.627 175.505 174.900 -0.036 0.000 0.984 87 G CA 0.288 45.380 45.100 -0.013 0.000 0.660 87 G HN 0.710 nan 8.290 nan 0.000 0.525 88 D N 0.687 121.063 120.400 -0.040 0.000 2.265 88 D HA 0.316 4.957 4.640 0.000 0.000 0.208 88 D C 1.898 178.142 176.300 -0.094 0.000 0.977 88 D CA 2.607 56.567 54.000 -0.068 0.000 0.871 88 D CB -0.187 40.583 40.800 -0.050 0.000 0.925 88 D HN 1.784 nan 8.370 nan 0.000 0.485 89 G N -0.646 108.103 108.800 -0.085 0.000 2.582 89 G HA2 -0.127 3.834 3.960 0.000 0.000 0.222 89 G HA3 -0.127 3.834 3.960 0.000 0.000 0.222 89 G C -0.741 174.075 174.900 -0.140 0.000 1.311 89 G CA -0.575 44.462 45.100 -0.106 0.000 0.915 89 G HN 0.061 nan 8.290 nan 0.000 0.528 90 K N -0.947 119.315 120.400 -0.230 0.000 2.409 90 K HA 0.815 5.135 4.320 0.000 0.000 0.252 90 K C -0.518 175.767 176.600 -0.524 0.000 1.036 90 K CA -0.813 55.261 56.287 -0.356 0.000 0.871 90 K CB 2.261 34.453 32.500 -0.514 0.000 1.374 90 K HN 0.592 nan 8.250 nan 0.000 0.459 91 I N 0.996 121.239 120.570 -0.545 0.000 2.608 91 I HA 0.476 4.646 4.170 0.000 0.000 0.295 91 I C -1.043 174.781 176.117 -0.489 0.000 1.049 91 I CA -0.836 60.188 61.300 -0.460 0.000 1.063 91 I CB 1.374 39.252 38.000 -0.203 0.000 1.248 91 I HN 0.398 nan 8.210 nan 0.000 0.424 92 F N 3.957 123.903 119.950 -0.006 0.000 2.588 92 F HA 0.696 5.223 4.527 0.000 0.000 0.314 92 F C -0.536 175.261 175.800 -0.004 0.000 1.069 92 F CA -1.141 56.857 58.000 -0.004 0.000 0.931 92 F CB 2.085 41.084 39.000 -0.003 0.000 1.260 92 F HN -0.073 nan 8.300 nan 0.000 0.465 93 V N 1.895 121.926 119.914 0.195 0.000 2.588 93 V HA 0.511 4.631 4.120 0.000 0.000 0.304 93 V C -0.835 175.307 176.094 0.080 0.000 1.042 93 V CA -0.616 61.745 62.300 0.102 0.000 0.877 93 V CB 1.841 33.701 31.823 0.062 0.000 0.996 93 V HN 0.779 nan 8.190 nan 0.000 0.425 94 Q N 1.848 121.682 119.800 0.057 0.000 2.389 94 Q HA 0.459 4.799 4.340 0.000 0.000 0.277 94 Q C -1.061 174.953 176.000 0.023 0.000 1.082 94 Q CA -0.918 54.905 55.803 0.033 0.000 0.810 94 Q CB 2.851 31.603 28.738 0.024 0.000 1.374 94 Q HN 0.596 nan 8.270 nan 0.000 0.422 95 E N 0.950 121.158 120.200 0.014 0.000 2.398 95 E HA 0.194 4.545 4.350 0.000 0.000 0.263 95 E C -1.036 175.569 176.600 0.009 0.000 1.046 95 E CA 0.037 56.443 56.400 0.011 0.000 0.908 95 E CB 1.263 30.967 29.700 0.006 0.000 0.963 95 E HN 0.263 nan 8.360 nan 0.000 0.431 96 V N 4.037 123.956 119.914 0.008 0.000 2.409 96 V HA 0.106 4.226 4.120 0.000 0.000 0.291 96 V C 1.268 177.365 176.094 0.005 0.000 1.020 96 V CA -0.494 61.810 62.300 0.007 0.000 0.848 96 V CB 1.500 33.328 31.823 0.008 0.000 0.990 96 V HN 0.639 nan 8.190 nan 0.000 0.430 97 E N 2.364 122.566 120.200 0.003 0.000 2.051 97 E HA -0.138 4.212 4.350 0.000 0.000 0.192 97 E C 0.473 177.075 176.600 0.002 0.000 0.991 97 E CA 0.999 57.400 56.400 0.002 0.000 0.799 97 E CB 0.276 29.977 29.700 0.001 0.000 0.748 97 E HN 0.583 nan 8.360 nan 0.000 0.449 98 Q N -0.552 119.250 119.800 0.003 0.000 2.391 98 Q HA 0.318 4.659 4.340 0.000 0.000 0.279 98 Q C -1.916 174.086 176.000 0.003 0.000 1.028 98 Q CA -0.500 55.304 55.803 0.003 0.000 0.836 98 Q CB 2.529 31.268 28.738 0.002 0.000 1.414 98 Q HN -0.088 nan 8.270 nan 0.000 0.397 99 V N 4.103 124.019 119.914 0.003 0.000 2.531 99 V HA 0.633 4.753 4.120 0.000 0.000 0.301 99 V C -0.734 175.362 176.094 0.003 0.000 1.034 99 V CA -0.578 61.724 62.300 0.003 0.000 0.865 99 V CB 1.637 33.462 31.823 0.004 0.000 0.995 99 V HN 0.700 nan 8.190 nan 0.000 0.424 100 I N 4.262 124.834 120.570 0.003 0.000 2.436 100 I HA 0.521 4.691 4.170 0.000 0.000 0.289 100 I C 0.130 176.249 176.117 0.003 0.000 1.010 100 I CA -0.423 60.879 61.300 0.002 0.000 1.098 100 I CB 1.823 39.824 38.000 0.002 0.000 1.266 100 I HN 0.591 nan 8.210 nan 0.000 0.434 101 R N 6.063 126.564 120.500 0.002 0.000 2.234 101 R HA 0.415 4.755 4.340 0.000 0.000 0.324 101 R C 0.536 176.838 176.300 0.002 0.000 1.054 101 R CA -0.189 55.913 56.100 0.002 0.000 0.912 101 R CB 0.581 30.883 30.300 0.002 0.000 1.030 101 R HN 0.735 nan 8.270 nan 0.000 0.455 102 I N 3.815 124.386 120.570 0.002 0.000 2.226 102 I HA -0.280 3.890 4.170 0.000 0.000 0.245 102 I C 2.533 178.651 176.117 0.002 0.000 1.100 102 I CA 1.306 62.607 61.300 0.002 0.000 1.374 102 I CB -0.287 37.714 38.000 0.002 0.000 1.057 102 I HN 0.729 nan 8.210 nan 0.000 0.413 103 R N 0.858 121.359 120.500 0.002 0.000 2.081 103 R HA -0.173 4.167 4.340 0.000 0.000 0.235 103 R C 2.116 178.417 176.300 0.001 0.000 1.131 103 R CA 2.224 58.325 56.100 0.002 0.000 0.960 103 R CB -0.154 30.147 30.300 0.002 0.000 0.856 103 R HN 0.486 nan 8.270 nan 0.000 0.436 104 T N -5.200 109.355 114.554 0.002 0.000 2.969 104 T HA 0.266 4.617 4.350 0.000 0.000 0.250 104 T C 1.298 175.999 174.700 0.001 0.000 1.021 104 T CA 0.487 62.587 62.100 0.001 0.000 1.003 104 T CB 0.846 69.715 68.868 0.001 0.000 1.040 104 T HN 0.388 nan 8.240 nan 0.000 0.492 105 G N 1.618 110.419 108.800 0.001 0.000 2.179 105 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 105 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 105 G C -0.154 174.747 174.900 0.001 0.000 0.977 105 G CA 0.201 45.302 45.100 0.001 0.000 0.641 105 G HN 0.697 nan 8.290 nan 0.000 0.533 106 E N 0.289 120.490 120.200 0.001 0.000 2.459 106 E HA 0.415 4.765 4.350 0.000 0.000 0.264 106 E C 0.475 177.076 176.600 0.002 0.000 1.055 106 E CA 1.079 57.480 56.400 0.002 0.000 0.957 106 E CB 0.537 30.238 29.700 0.002 0.000 0.952 106 E HN 0.146 nan 8.360 nan 0.000 0.448 107 T N 0.272 114.827 114.554 0.002 0.000 2.887 107 T HA 0.560 4.911 4.350 0.000 0.000 0.292 107 T C 0.220 174.921 174.700 0.002 0.000 1.087 107 T CA 0.174 62.275 62.100 0.002 0.000 1.009 107 T CB 1.332 70.201 68.868 0.002 0.000 1.203 107 T HN 0.755 nan 8.240 nan 0.000 0.518 108 G N 2.840 111.642 108.800 0.002 0.000 2.582 108 G HA2 -0.215 3.746 3.960 0.000 0.000 0.300 108 G HA3 -0.215 3.746 3.960 0.000 0.000 0.300 108 G C -1.642 173.259 174.900 0.003 0.000 1.300 108 G CA 0.359 45.460 45.100 0.002 0.000 0.959 108 G HN 0.655 nan 8.290 nan 0.000 0.548 109 P HA -0.085 nan 4.420 nan 0.000 0.218 109 P C 1.120 178.421 177.300 0.002 0.000 1.152 109 P CA 2.214 65.316 63.100 0.003 0.000 0.857 109 P CB -0.297 31.404 31.700 0.002 0.000 0.787 110 D N -1.661 118.741 120.400 0.002 0.000 2.336 110 D HA 0.086 4.727 4.640 0.000 0.000 0.229 110 D C 1.429 177.730 176.300 0.002 0.000 1.061 110 D CA 0.381 54.383 54.000 0.002 0.000 0.875 110 D CB -0.837 39.964 40.800 0.002 0.000 0.904 110 D HN 0.154 nan 8.370 nan 0.000 0.525 111 A N 0.656 123.478 122.820 0.002 0.000 2.147 111 A HA 0.229 4.549 4.320 0.000 0.000 0.211 111 A C 1.414 179.000 177.584 0.003 0.000 1.160 111 A CA 0.229 52.268 52.037 0.002 0.000 0.781 111 A CB -0.480 18.521 19.000 0.003 0.000 0.842 111 A HN 0.218 nan 8.150 nan 0.000 0.475 112 V N 0.000 119.916 119.914 0.003 0.000 2.409 112 V HA 0.000 4.120 4.120 0.000 0.000 0.244 112 V CA 0.000 62.302 62.300 0.003 0.000 1.235 112 V CB 0.000 31.825 31.823 0.003 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556