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 1y77_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.367 176.600 -0.389 0.000 0.988 72 K CA 0.000 56.109 56.287 -0.297 0.000 0.838 72 K CB 0.000 32.366 32.500 -0.223 0.000 1.064 73 A N 1.056 123.401 122.820 -0.792 0.000 2.974 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.664 73 A C -0.975 176.435 177.584 -0.290 0.000 0.453 73 A CA 0.193 51.820 52.037 -0.684 0.000 0.176 73 A CB -0.995 17.902 19.000 -0.171 0.000 3.841 73 A HN 0.222 nan 8.150 nan 0.000 0.538 74 I N 0.693 121.217 120.570 -0.077 0.000 2.680 74 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 74 I C -2.231 173.871 176.117 -0.025 0.000 1.244 74 I CA -1.593 59.677 61.300 -0.049 0.000 1.042 74 I CB 2.417 40.398 38.000 -0.031 0.000 1.277 74 I HN 0.780 nan 8.210 nan 0.000 0.423 75 P HA 0.032 nan 4.420 nan 0.000 0.267 75 P C 0.044 177.289 177.300 -0.092 0.000 1.200 75 P CA -0.187 62.880 63.100 -0.055 0.000 0.772 75 P CB 1.100 32.770 31.700 -0.051 0.000 0.855 76 K N 0.415 120.748 120.400 -0.111 0.000 2.442 76 K HA -0.096 4.224 4.320 -0.000 0.000 0.198 76 K C 0.896 177.387 176.600 -0.182 0.000 1.044 76 K CA 0.876 57.056 56.287 -0.179 0.000 0.948 76 K CB 0.032 32.438 32.500 -0.157 0.000 0.762 76 K HN 0.491 nan 8.250 nan 0.000 0.472 77 D N -0.915 119.413 120.400 -0.120 0.000 2.494 77 D HA 0.091 4.731 4.640 -0.000 0.000 0.259 77 D C -0.048 176.203 176.300 -0.081 0.000 1.109 77 D CA -0.027 53.915 54.000 -0.096 0.000 1.040 77 D CB 1.112 41.873 40.800 -0.065 0.000 1.175 77 D HN 0.063 nan 8.370 nan 0.000 0.584 78 Q N -1.334 118.433 119.800 -0.054 0.000 2.284 78 Q HA -0.281 4.059 4.340 -0.000 0.000 0.205 78 Q C -0.106 175.876 176.000 -0.030 0.000 0.682 78 Q CA 0.980 56.763 55.803 -0.033 0.000 1.401 78 Q CB -0.884 27.835 28.738 -0.032 0.000 1.643 78 Q HN 0.293 nan 8.270 nan 0.000 0.717 79 R N -0.099 120.359 120.500 -0.070 0.000 2.638 79 R HA 0.149 4.489 4.340 -0.000 0.000 0.268 79 R C 0.808 177.135 176.300 0.044 0.000 1.006 79 R CA 1.353 57.404 56.100 -0.082 0.000 1.088 79 R CB 0.375 30.508 30.300 -0.277 0.000 0.950 79 R HN 0.303 nan 8.270 nan 0.000 0.419 80 A N 1.963 124.872 122.820 0.147 0.000 2.530 80 A HA 0.162 4.482 4.320 -0.000 0.000 0.214 80 A C 0.421 178.157 177.584 0.253 0.000 1.352 80 A CA 0.078 52.220 52.037 0.175 0.000 1.035 80 A CB -0.144 18.922 19.000 0.109 0.000 1.296 80 A HN 0.754 nan 8.150 nan 0.000 0.563 81 T N 0.306 115.104 114.554 0.407 0.000 2.718 81 T HA 0.229 4.579 4.350 -0.000 0.000 0.377 81 T C 0.459 175.263 174.700 0.173 0.000 1.072 81 T CA 0.470 62.752 62.100 0.304 0.000 1.065 81 T CB -0.231 68.842 68.868 0.342 0.000 1.194 81 T HN 0.154 nan 8.240 nan 0.000 0.517 82 T N 2.705 117.211 114.554 -0.080 0.000 2.743 82 T HA 0.307 4.657 4.350 -0.000 0.000 0.293 82 T C -1.646 172.848 174.700 -0.343 0.000 0.945 82 T CA -1.116 60.935 62.100 -0.082 0.000 1.030 82 T CB 1.181 70.019 68.868 -0.049 0.000 0.912 82 T HN 0.358 nan 8.240 nan 0.000 0.483 83 P HA -0.066 nan 4.420 nan 0.000 0.222 83 P C -0.353 176.737 177.300 -0.349 0.000 1.142 83 P CA 1.052 64.050 63.100 -0.169 0.000 0.788 83 P CB 0.012 31.684 31.700 -0.047 0.000 0.767 84 Y N -1.755 118.413 120.300 -0.220 0.000 2.403 84 Y HA 0.395 4.945 4.550 -0.000 0.000 0.323 84 Y C 1.021 176.794 175.900 -0.212 0.000 1.226 84 Y CA -1.345 56.658 58.100 -0.161 0.000 1.235 84 Y CB 0.359 38.763 38.460 -0.094 0.000 1.248 84 Y HN -0.251 nan 8.280 nan 0.000 0.489 85 M N 2.689 122.302 119.600 0.023 0.000 2.185 85 M HA 0.207 4.687 4.480 -0.000 0.000 0.357 85 M C 0.062 176.362 176.300 -0.001 0.000 1.260 85 M CA -0.345 54.936 55.300 -0.031 0.000 1.124 85 M CB 0.549 33.142 32.600 -0.013 0.000 1.600 85 M HN 0.890 nan 8.290 nan 0.000 0.467 86 T N 1.867 116.415 114.554 -0.009 0.000 2.904 86 T HA 0.274 4.624 4.350 -0.000 0.000 0.290 86 T C 0.989 175.696 174.700 0.011 0.000 1.018 86 T CA -0.525 61.596 62.100 0.036 0.000 1.075 86 T CB 0.961 69.894 68.868 0.109 0.000 0.986 86 T HN 0.878 nan 8.240 nan 0.000 0.523 87 K N 1.278 121.645 120.400 -0.056 0.000 2.063 87 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 87 K C 1.595 178.050 176.600 -0.241 0.000 1.048 87 K CA 1.669 57.834 56.287 -0.202 0.000 0.928 87 K CB -0.874 31.414 32.500 -0.352 0.000 0.713 87 K HN 0.709 nan 8.250 nan 0.000 0.442 88 Y N 2.218 122.511 120.300 -0.011 0.000 2.207 88 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 88 Y C 2.319 178.217 175.900 -0.004 0.000 1.156 88 Y CA 1.543 59.639 58.100 -0.006 0.000 1.182 88 Y CB -0.302 38.155 38.460 -0.005 0.000 0.979 88 Y HN 0.220 nan 8.280 nan 0.000 0.521 89 E N 0.231 120.506 120.200 0.126 0.000 1.998 89 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 89 E C 2.257 178.876 176.600 0.032 0.000 1.003 89 E CA 1.280 57.721 56.400 0.068 0.000 0.829 89 E CB -0.330 29.392 29.700 0.036 0.000 0.777 89 E HN 0.392 nan 8.360 nan 0.000 0.460 90 R N 1.564 122.068 120.500 0.007 0.000 2.134 90 R HA -0.258 4.082 4.340 -0.000 0.000 0.248 90 R C 2.172 178.467 176.300 -0.008 0.000 1.143 90 R CA 2.089 58.187 56.100 -0.004 0.000 0.957 90 R CB -0.700 29.590 30.300 -0.017 0.000 0.867 90 R HN 0.177 nan 8.270 nan 0.000 0.441 91 A N 0.919 123.722 122.820 -0.028 0.000 1.859 91 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 91 A C 2.393 179.977 177.584 0.001 0.000 1.198 91 A CA 1.900 53.917 52.037 -0.032 0.000 0.629 91 A CB -0.778 18.181 19.000 -0.070 0.000 0.830 91 A HN 0.549 nan 8.150 nan 0.000 0.446 92 R N -0.360 120.155 120.500 0.024 0.000 2.115 92 R HA -0.014 4.326 4.340 -0.000 0.000 0.230 92 R C 1.925 178.243 176.300 0.030 0.000 1.111 92 R CA 1.304 57.425 56.100 0.035 0.000 0.976 92 R CB -0.391 29.941 30.300 0.054 0.000 0.870 92 R HN 0.593 nan 8.270 nan 0.000 0.445 93 I N 0.764 121.351 120.570 0.028 0.000 2.113 93 I HA -0.340 3.830 4.170 -0.000 0.000 0.238 93 I C 2.190 178.323 176.117 0.026 0.000 1.070 93 I CA 1.399 62.717 61.300 0.030 0.000 1.332 93 I CB -0.457 37.561 38.000 0.030 0.000 1.044 93 I HN 0.212 nan 8.210 nan 0.000 0.402 94 L N 0.732 121.966 121.223 0.018 0.000 2.021 94 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 94 L C 2.694 179.571 176.870 0.013 0.000 1.074 94 L CA 1.922 56.770 54.840 0.014 0.000 0.760 94 L CB -1.372 40.690 42.059 0.005 0.000 0.889 94 L HN 0.371 nan 8.230 nan 0.000 0.433 95 G N -1.068 107.739 108.800 0.012 0.000 2.587 95 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 95 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 95 G C 1.492 176.400 174.900 0.014 0.000 1.240 95 G CA 1.405 46.511 45.100 0.011 0.000 0.794 95 G HN 0.286 nan 8.290 nan 0.000 0.580 96 T N 0.513 115.079 114.554 0.020 0.000 2.620 96 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 96 T C 2.446 177.160 174.700 0.023 0.000 1.044 96 T CA 2.071 64.184 62.100 0.023 0.000 1.161 96 T CB -0.204 68.682 68.868 0.029 0.000 0.862 96 T HN 0.273 nan 8.240 nan 0.000 0.438 97 R N 1.196 121.713 120.500 0.027 0.000 2.091 97 R HA 0.040 4.380 4.340 -0.000 0.000 0.238 97 R C 2.365 178.672 176.300 0.012 0.000 1.136 97 R CA 1.714 57.832 56.100 0.029 0.000 0.959 97 R CB -0.984 29.339 30.300 0.039 0.000 0.856 97 R HN 0.396 nan 8.270 nan 0.000 0.437 98 A N 0.925 123.750 122.820 0.008 0.000 1.841 98 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 98 A C 1.976 179.557 177.584 -0.004 0.000 1.199 98 A CA 1.633 53.669 52.037 -0.001 0.000 0.621 98 A CB -1.149 17.851 19.000 -0.000 0.000 0.835 98 A HN 0.366 nan 8.150 nan 0.000 0.445 99 L N 0.302 121.526 121.223 0.001 0.000 2.058 99 L HA -0.334 4.006 4.340 -0.000 0.000 0.226 99 L C 2.496 179.364 176.870 -0.003 0.000 1.089 99 L CA 2.813 57.654 54.840 0.001 0.000 0.799 99 L CB -1.424 40.639 42.059 0.006 0.000 0.900 99 L HN 0.644 nan 8.230 nan 0.000 0.442 100 Q N -0.900 118.900 119.800 -0.001 0.000 2.016 100 Q HA -0.169 4.171 4.340 -0.000 0.000 0.200 100 Q C 2.294 178.278 176.000 -0.026 0.000 0.978 100 Q CA 1.857 57.655 55.803 -0.007 0.000 0.833 100 Q CB -0.242 28.498 28.738 0.004 0.000 0.895 100 Q HN 0.584 nan 8.270 nan 0.000 0.427 101 I N 1.697 122.247 120.570 -0.034 0.000 2.248 101 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 101 I C 2.526 178.618 176.117 -0.042 0.000 1.107 101 I CA 1.469 62.736 61.300 -0.055 0.000 1.373 101 I CB -0.556 37.413 38.000 -0.052 0.000 1.055 101 I HN 0.228 nan 8.210 nan 0.000 0.418 102 S N 0.247 115.931 115.700 -0.027 0.000 2.515 102 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 102 S C 1.651 176.239 174.600 -0.020 0.000 0.987 102 S CA 0.612 58.800 58.200 -0.021 0.000 0.936 102 S CB -0.110 63.082 63.200 -0.013 0.000 0.766 102 S HN 0.375 nan 8.310 nan 0.000 0.528 103 M N 1.278 120.866 119.600 -0.021 0.000 2.419 103 M HA 0.287 4.767 4.480 -0.000 0.000 0.252 103 M C -0.201 176.085 176.300 -0.024 0.000 1.143 103 M CA 0.076 55.365 55.300 -0.018 0.000 0.985 103 M CB -0.626 31.967 32.600 -0.012 0.000 1.489 103 M HN 0.255 nan 8.290 nan 0.000 0.484 104 N N 0.219 118.899 118.700 -0.034 0.000 2.869 104 N HA -0.104 4.636 4.740 -0.000 0.000 0.249 104 N C -0.090 175.388 175.510 -0.053 0.000 1.104 104 N CA 0.762 53.787 53.050 -0.041 0.000 0.760 104 N CB -1.321 37.149 38.487 -0.029 0.000 1.108 104 N HN 0.486 nan 8.380 nan 0.000 0.555 105 A N 0.431 123.212 122.820 -0.065 0.000 2.313 105 A HA 0.610 4.930 4.320 -0.000 0.000 0.261 105 A C -1.892 175.598 177.584 -0.157 0.000 1.090 105 A CA -0.706 51.281 52.037 -0.083 0.000 0.807 105 A CB 0.108 19.067 19.000 -0.069 0.000 1.055 105 A HN -0.007 nan 8.150 nan 0.000 0.492 106 P HA 0.357 nan 4.420 nan 0.000 0.275 106 P C -1.094 175.797 177.300 -0.681 0.000 1.227 106 P CA -0.176 62.708 63.100 -0.360 0.000 0.781 106 P CB 0.881 32.402 31.700 -0.297 0.000 0.906 107 V N 3.883 123.487 119.914 -0.516 0.000 2.347 107 V HA 0.229 4.349 4.120 -0.000 0.000 0.280 107 V C 0.524 176.367 176.094 -0.418 0.000 1.021 107 V CA -0.155 61.860 62.300 -0.474 0.000 0.847 107 V CB 0.372 32.070 31.823 -0.208 0.000 0.990 107 V HN 0.487 nan 8.190 nan 0.000 0.444 108 F N 3.106 123.057 119.950 0.002 0.000 2.769 108 F HA 0.263 4.790 4.527 -0.000 0.000 0.304 108 F C 0.577 176.378 175.800 0.002 0.000 1.158 108 F CA -0.014 57.987 58.000 0.002 0.000 1.398 108 F CB 0.178 39.180 39.000 0.002 0.000 1.094 108 F HN 0.281 nan 8.300 nan 0.000 0.553 109 V N -1.251 118.720 119.914 0.096 0.000 3.102 109 V HA 0.228 4.348 4.120 -0.000 0.000 0.312 109 V C -0.495 175.617 176.094 0.030 0.000 1.135 109 V CA -1.326 61.014 62.300 0.067 0.000 1.022 109 V CB 2.233 34.088 31.823 0.054 0.000 1.056 109 V HN -0.187 nan 8.190 nan 0.000 0.436 110 D N 2.001 122.417 120.400 0.026 0.000 2.312 110 D HA 0.352 4.992 4.640 -0.000 0.000 0.252 110 D C -0.577 175.727 176.300 0.006 0.000 1.150 110 D CA -0.135 53.873 54.000 0.013 0.000 0.870 110 D CB 1.609 42.417 40.800 0.014 0.000 1.153 110 D HN 0.172 nan 8.370 nan 0.000 0.457 111 L N 2.555 123.776 121.223 -0.003 0.000 2.385 111 L HA 0.071 4.411 4.340 -0.000 0.000 0.281 111 L C 1.685 178.554 176.870 -0.002 0.000 1.106 111 L CA 0.252 55.089 54.840 -0.006 0.000 0.856 111 L CB 0.092 42.143 42.059 -0.013 0.000 1.186 111 L HN 0.379 nan 8.230 nan 0.000 0.453 112 E N 2.588 122.788 120.200 0.000 0.000 2.520 112 E HA -0.005 4.345 4.350 -0.000 0.000 0.201 112 E C 1.172 177.771 176.600 -0.001 0.000 1.122 112 E CA 0.630 57.030 56.400 0.001 0.000 0.896 112 E CB -0.030 29.672 29.700 0.002 0.000 0.891 112 E HN 0.986 nan 8.360 nan 0.000 0.533 113 G N 0.447 109.245 108.800 -0.004 0.000 2.205 113 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.180 113 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.180 113 G C 0.012 174.909 174.900 -0.006 0.000 1.004 113 G CA -0.386 44.711 45.100 -0.005 0.000 0.670 113 G HN 0.186 nan 8.290 nan 0.000 0.496 114 E N 0.564 120.760 120.200 -0.006 0.000 2.442 114 E HA 0.379 4.729 4.350 -0.000 0.000 0.260 114 E C 1.318 177.912 176.600 -0.011 0.000 1.148 114 E CA 1.334 57.729 56.400 -0.008 0.000 0.976 114 E CB 0.738 30.433 29.700 -0.007 0.000 0.967 114 E HN 0.731 nan 8.360 nan 0.000 0.454 115 T N -3.056 111.491 114.554 -0.011 0.000 3.412 115 T HA 0.012 4.362 4.350 -0.000 0.000 0.305 115 T C -0.325 174.368 174.700 -0.013 0.000 0.892 115 T CA -0.544 61.548 62.100 -0.013 0.000 0.936 115 T CB 0.202 69.064 68.868 -0.011 0.000 1.202 115 T HN 0.284 nan 8.240 nan 0.000 0.621 116 D N 2.673 123.066 120.400 -0.011 0.000 2.349 116 D HA 0.307 4.947 4.640 -0.000 0.000 0.232 116 D C -1.521 174.772 176.300 -0.012 0.000 1.071 116 D CA -2.236 51.758 54.000 -0.010 0.000 0.832 116 D CB 2.694 43.489 40.800 -0.008 0.000 1.086 116 D HN -0.088 nan 8.370 nan 0.000 0.504 117 P HA -0.242 nan 4.420 nan 0.000 0.214 117 P C 1.698 178.992 177.300 -0.010 0.000 1.172 117 P CA 0.779 63.870 63.100 -0.015 0.000 0.925 117 P CB 0.190 31.881 31.700 -0.015 0.000 0.793 118 L N -0.678 120.541 121.223 -0.007 0.000 2.447 118 L HA -0.060 4.280 4.340 -0.000 0.000 0.225 118 L C 2.505 179.373 176.870 -0.003 0.000 1.148 118 L CA 1.618 56.456 54.840 -0.004 0.000 0.808 118 L CB -1.085 40.971 42.059 -0.004 0.000 0.928 118 L HN -0.187 nan 8.230 nan 0.000 0.448 119 R N -1.014 119.483 120.500 -0.005 0.000 2.156 119 R HA 0.172 4.512 4.340 -0.000 0.000 0.207 119 R C 2.155 178.454 176.300 -0.002 0.000 1.040 119 R CA 0.743 56.841 56.100 -0.004 0.000 1.013 119 R CB -0.076 30.221 30.300 -0.005 0.000 0.931 119 R HN 0.448 nan 8.270 nan 0.000 0.465 120 I N 0.413 120.980 120.570 -0.006 0.000 2.286 120 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 120 I C 2.324 178.443 176.117 0.002 0.000 1.104 120 I CA 1.070 62.366 61.300 -0.006 0.000 1.397 120 I CB -0.310 37.678 38.000 -0.019 0.000 1.072 120 I HN 0.244 nan 8.210 nan 0.000 0.417 121 A N 0.929 123.750 122.820 0.002 0.000 1.908 121 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 121 A C 2.381 179.975 177.584 0.016 0.000 1.181 121 A CA 1.540 53.584 52.037 0.013 0.000 0.627 121 A CB -0.540 18.465 19.000 0.010 0.000 0.818 121 A HN 0.310 nan 8.150 nan 0.000 0.445 122 M N -0.977 118.629 119.600 0.009 0.000 2.213 122 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 122 M C 2.228 178.536 176.300 0.014 0.000 1.062 122 M CA 2.008 57.313 55.300 0.009 0.000 1.105 122 M CB -0.486 32.116 32.600 0.004 0.000 1.385 122 M HN 0.564 nan 8.290 nan 0.000 0.417 123 K N 0.886 121.295 120.400 0.015 0.000 1.991 123 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 123 K C 1.685 178.304 176.600 0.031 0.000 1.045 123 K CA 1.395 57.693 56.287 0.019 0.000 0.937 123 K CB -0.026 32.483 32.500 0.015 0.000 0.720 123 K HN 0.243 nan 8.250 nan 0.000 0.438 124 E N 0.463 120.688 120.200 0.041 0.000 2.136 124 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 124 E C 1.936 178.570 176.600 0.057 0.000 1.019 124 E CA 1.464 57.905 56.400 0.069 0.000 0.819 124 E CB -0.207 29.551 29.700 0.095 0.000 0.739 124 E HN 0.257 nan 8.360 nan 0.000 0.458 125 L N -0.140 121.109 121.223 0.042 0.000 2.465 125 L HA -0.022 4.318 4.340 -0.000 0.000 0.224 125 L C 1.831 178.716 176.870 0.025 0.000 1.145 125 L CA 1.171 56.031 54.840 0.033 0.000 0.834 125 L CB 0.062 42.136 42.059 0.026 0.000 0.944 125 L HN 0.008 nan 8.230 nan 0.000 0.451 126 A N -1.480 121.354 122.820 0.024 0.000 2.197 126 A HA 0.140 4.460 4.320 -0.000 0.000 0.210 126 A C 1.637 179.232 177.584 0.020 0.000 1.180 126 A CA 0.209 52.257 52.037 0.019 0.000 0.846 126 A CB -0.100 18.909 19.000 0.016 0.000 0.884 126 A HN 0.524 nan 8.150 nan 0.000 0.487 127 E N 0.149 120.364 120.200 0.025 0.000 2.499 127 E HA 0.135 4.485 4.350 -0.000 0.000 0.199 127 E C -0.606 176.008 176.600 0.023 0.000 1.016 127 E CA -0.426 55.988 56.400 0.024 0.000 0.933 127 E CB 0.008 29.727 29.700 0.031 0.000 1.050 127 E HN 0.392 nan 8.360 nan 0.000 0.462 128 K N 1.698 122.112 120.400 0.023 0.000 3.356 128 K HA -0.219 4.101 4.320 -0.000 0.000 0.270 128 K C -0.352 176.258 176.600 0.016 0.000 0.901 128 K CA 0.671 56.969 56.287 0.020 0.000 0.688 128 K CB -0.787 31.719 32.500 0.011 0.000 1.460 128 K HN 0.125 nan 8.250 nan 0.000 0.458 129 K N 0.972 121.393 120.400 0.036 0.000 3.174 129 K HA 0.272 4.592 4.320 -0.000 0.000 0.207 129 K C -0.351 176.293 176.600 0.073 0.000 1.190 129 K CA -0.147 56.160 56.287 0.033 0.000 1.054 129 K CB 0.442 32.986 32.500 0.072 0.000 1.154 129 K HN 0.200 nan 8.250 nan 0.000 0.495 130 I N 2.554 123.153 120.570 0.048 0.000 2.382 130 I HA 0.188 4.358 4.170 -0.000 0.000 0.286 130 I C -1.588 174.538 176.117 0.015 0.000 1.002 130 I CA -2.244 59.107 61.300 0.085 0.000 1.135 130 I CB 1.800 39.850 38.000 0.083 0.000 1.288 130 I HN -0.008 nan 8.210 nan 0.000 0.448 131 P HA 0.027 nan 4.420 nan 0.000 0.269 131 P C -0.128 177.166 177.300 -0.010 0.000 1.376 131 P CA 0.634 63.689 63.100 -0.075 0.000 0.775 131 P CB 0.061 31.671 31.700 -0.149 0.000 1.345 132 L N -0.438 120.797 121.223 0.020 0.000 2.387 132 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 132 L C 0.243 177.127 176.870 0.023 0.000 1.059 132 L CA -1.204 53.651 54.840 0.026 0.000 0.801 132 L CB 1.818 43.902 42.059 0.042 0.000 1.223 132 L HN -0.318 nan 8.230 nan 0.000 0.456 133 V N 2.101 122.028 119.914 0.022 0.000 2.525 133 V HA 0.374 4.494 4.120 -0.000 0.000 0.299 133 V C -0.105 176.009 176.094 0.033 0.000 1.034 133 V CA -0.356 61.960 62.300 0.027 0.000 0.863 133 V CB 2.175 33.994 31.823 -0.007 0.000 0.999 133 V HN 0.489 nan 8.190 nan 0.000 0.423 134 I N 4.719 125.332 120.570 0.071 0.000 2.291 134 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 134 I C 0.658 176.827 176.117 0.086 0.000 1.064 134 I CA -0.167 61.178 61.300 0.075 0.000 1.269 134 I CB 0.615 38.658 38.000 0.072 0.000 1.418 134 I HN 0.594 nan 8.210 nan 0.000 0.485 135 R N 7.015 127.527 120.500 0.020 0.000 2.267 135 R HA 0.286 4.626 4.340 -0.000 0.000 0.319 135 R C -0.425 175.902 176.300 0.045 0.000 1.067 135 R CA -0.380 55.668 56.100 -0.086 0.000 0.936 135 R CB 0.524 30.657 30.300 -0.280 0.000 1.006 135 R HN 0.511 nan 8.270 nan 0.000 0.452 136 R N 4.707 125.260 120.500 0.089 0.000 2.369 136 R HA 0.138 4.478 4.340 -0.000 0.000 0.310 136 R C -0.907 175.503 176.300 0.184 0.000 1.141 136 R CA -0.512 55.693 56.100 0.175 0.000 1.116 136 R CB 0.536 30.961 30.300 0.208 0.000 1.135 136 R HN 0.521 nan 8.270 nan 0.000 0.529 137 Y N 2.017 122.423 120.300 0.176 0.000 2.497 137 Y HA 0.038 4.588 4.550 0.000 0.000 0.334 137 Y C 0.912 176.886 175.900 0.124 0.000 1.199 137 Y CA 0.310 58.523 58.100 0.188 0.000 1.425 137 Y CB 0.470 39.016 38.460 0.143 0.000 1.291 137 Y HN 0.322 nan 8.280 nan 0.000 0.562 138 L N 5.084 126.443 121.223 0.227 0.000 2.365 138 L HA 0.340 4.680 4.340 -0.000 0.000 0.267 138 L C -1.061 175.882 176.870 0.123 0.000 1.033 138 L CA -1.947 52.977 54.840 0.141 0.000 0.802 138 L CB 1.386 43.499 42.059 0.090 0.000 1.267 138 L HN 0.471 nan 8.230 nan 0.000 0.457 139 P HA -0.211 nan 4.420 nan 0.000 0.217 139 P C 0.339 177.672 177.300 0.054 0.000 1.148 139 P CA 1.554 64.689 63.100 0.058 0.000 0.828 139 P CB -0.004 31.719 31.700 0.038 0.000 0.783 140 D N -2.295 118.134 120.400 0.048 0.000 2.339 140 D HA 0.171 4.811 4.640 -0.000 0.000 0.217 140 D C 1.491 177.817 176.300 0.042 0.000 1.050 140 D CA 0.591 54.611 54.000 0.034 0.000 0.856 140 D CB -0.237 40.572 40.800 0.014 0.000 0.922 140 D HN 0.310 nan 8.370 nan 0.000 0.518 141 G N 0.057 108.908 108.800 0.085 0.000 2.339 141 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.209 141 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.209 141 G C 0.499 175.429 174.900 0.049 0.000 1.015 141 G CA 0.069 45.242 45.100 0.122 0.000 0.635 141 G HN 0.730 nan 8.290 nan 0.000 0.499 142 S N 1.203 116.862 115.700 -0.068 0.000 2.576 142 S HA 0.640 5.110 4.470 -0.000 0.000 0.272 142 S C 0.012 174.497 174.600 -0.191 0.000 1.352 142 S CA 0.583 58.630 58.200 -0.255 0.000 1.021 142 S CB 0.911 64.002 63.200 -0.182 0.000 0.887 142 S HN 1.658 nan 8.310 nan 0.000 0.542 143 F N -1.976 117.882 119.950 -0.153 0.000 2.650 143 F HA 0.824 5.351 4.527 -0.000 0.000 0.320 143 F C -0.622 175.113 175.800 -0.109 0.000 1.091 143 F CA -1.722 56.147 58.000 -0.218 0.000 0.962 143 F CB 0.825 39.483 39.000 -0.570 0.000 1.363 143 F HN 0.592 nan 8.300 nan 0.000 0.482 144 E N 0.176 120.583 120.200 0.345 0.000 2.293 144 E HA 0.373 4.723 4.350 -0.000 0.000 0.270 144 E C -1.848 174.851 176.600 0.164 0.000 0.879 144 E CA -0.924 55.617 56.400 0.235 0.000 0.756 144 E CB 2.470 32.334 29.700 0.275 0.000 1.208 144 E HN 0.511 nan 8.360 nan 0.000 0.428 145 D N 1.901 122.294 120.400 -0.013 0.000 2.344 145 D HA 0.349 4.989 4.640 -0.000 0.000 0.239 145 D C -1.254 175.003 176.300 -0.072 0.000 1.064 145 D CA -0.207 53.774 54.000 -0.033 0.000 0.829 145 D CB 0.636 41.359 40.800 -0.128 0.000 1.129 145 D HN 0.151 nan 8.370 nan 0.000 0.506 146 W N 1.208 122.484 121.300 -0.040 0.000 2.706 146 W HA 0.508 5.168 4.660 -0.000 0.000 0.346 146 W C 0.094 176.594 176.519 -0.031 0.000 1.071 146 W CA -0.952 56.377 57.345 -0.027 0.000 1.206 146 W CB 1.124 30.577 29.460 -0.011 0.000 1.413 146 W HN 0.199 nan 8.180 nan 0.000 0.542 147 S N -0.479 115.348 115.700 0.212 0.000 2.549 147 S HA 0.420 4.890 4.470 -0.000 0.000 0.297 147 S C 0.539 175.200 174.600 0.102 0.000 1.115 147 S CA -0.766 57.498 58.200 0.106 0.000 1.059 147 S CB 1.316 64.544 63.200 0.046 0.000 1.046 147 S HN 0.465 nan 8.310 nan 0.000 0.506 148 V N 0.468 120.419 119.914 0.062 0.000 2.453 148 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 148 V C 2.398 178.515 176.094 0.039 0.000 1.068 148 V CA 2.105 64.433 62.300 0.047 0.000 1.070 148 V CB -1.575 30.269 31.823 0.035 0.000 0.664 148 V HN 0.993 nan 8.190 nan 0.000 0.461 149 E N 0.673 120.892 120.200 0.031 0.000 2.007 149 E HA -0.263 4.087 4.350 -0.000 0.000 0.203 149 E C 2.279 178.898 176.600 0.033 0.000 1.020 149 E CA 2.140 58.552 56.400 0.019 0.000 0.845 149 E CB -0.187 29.516 29.700 0.005 0.000 0.779 149 E HN 0.769 nan 8.360 nan 0.000 0.466 150 E N 0.558 120.793 120.200 0.059 0.000 2.019 150 E HA -0.195 4.155 4.350 -0.000 0.000 0.208 150 E C 0.735 177.384 176.600 0.082 0.000 1.030 150 E CA 0.599 57.052 56.400 0.089 0.000 0.856 150 E CB -0.517 29.286 29.700 0.171 0.000 0.781 150 E HN 0.228 nan 8.360 nan 0.000 0.471 151 L N 2.281 123.578 121.223 0.123 0.000 2.769 151 L HA -0.159 4.181 4.340 -0.000 0.000 0.293 151 L C 0.370 177.211 176.870 -0.048 0.000 1.224 151 L CA 0.184 55.032 54.840 0.013 0.000 0.906 151 L CB -0.332 41.719 42.059 -0.013 0.000 1.193 151 L HN 0.182 nan 8.230 nan 0.000 0.488 152 I N 4.042 124.523 120.570 -0.149 0.000 2.519 152 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 152 I C 0.060 176.167 176.117 -0.018 0.000 1.047 152 I CA -0.508 60.700 61.300 -0.152 0.000 1.381 152 I CB 1.171 38.914 38.000 -0.428 0.000 1.417 152 I HN 0.250 nan 8.210 nan 0.000 0.540 153 V N 3.762 123.690 119.914 0.024 0.000 2.266 153 V HA 0.210 4.330 4.120 -0.000 0.000 0.271 153 V C 0.167 176.308 176.094 0.078 0.000 1.032 153 V CA -0.544 61.789 62.300 0.055 0.000 0.806 153 V CB 0.822 32.660 31.823 0.026 0.000 1.052 153 V HN 0.711 nan 8.190 nan 0.000 0.449 154 D N 2.684 123.162 120.400 0.130 0.000 2.306 154 D HA 0.247 4.887 4.640 -0.000 0.000 0.239 154 D C 1.064 177.387 176.300 0.039 0.000 1.105 154 D CA 0.626 54.685 54.000 0.098 0.000 0.950 154 D CB 0.194 41.060 40.800 0.111 0.000 1.036 154 D HN 0.405 nan 8.370 nan 0.000 0.428 155 L N 0.000 121.232 121.223 0.016 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.833 54.840 -0.013 0.000 0.813 155 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502