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 1wcm_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 0.000 176.370 176.600 -0.383 0.000 0.988 72 K CA 0.000 56.110 56.287 -0.294 0.000 0.838 72 K CB 0.000 32.367 32.500 -0.222 0.000 1.064 73 A N 1.052 123.403 122.820 -0.781 0.000 2.638 73 A HA 0.002 4.322 4.320 -0.000 0.000 0.678 73 A C -0.980 176.436 177.584 -0.281 0.000 0.294 73 A CA 0.187 51.824 52.037 -0.667 0.000 0.107 73 A CB -0.996 17.911 19.000 -0.156 0.000 3.927 73 A HN 0.222 nan 8.150 nan 0.000 0.544 74 I N 0.699 121.227 120.570 -0.069 0.000 2.722 74 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 74 I C -2.229 173.874 176.117 -0.023 0.000 1.267 74 I CA -1.604 59.669 61.300 -0.045 0.000 1.036 74 I CB 2.419 40.402 38.000 -0.028 0.000 1.281 74 I HN 0.778 nan 8.210 nan 0.000 0.423 75 P HA 0.031 nan 4.420 nan 0.000 0.267 75 P C 0.043 177.287 177.300 -0.092 0.000 1.200 75 P CA -0.185 62.882 63.100 -0.055 0.000 0.772 75 P CB 1.095 32.765 31.700 -0.050 0.000 0.855 76 K N 0.419 120.752 120.400 -0.111 0.000 2.442 76 K HA -0.096 4.224 4.320 -0.000 0.000 0.198 76 K C 0.895 177.386 176.600 -0.182 0.000 1.044 76 K CA 0.876 57.055 56.287 -0.180 0.000 0.948 76 K CB 0.032 32.437 32.500 -0.157 0.000 0.762 76 K HN 0.491 nan 8.250 nan 0.000 0.472 77 D N -0.904 119.424 120.400 -0.120 0.000 2.487 77 D HA 0.091 4.731 4.640 -0.000 0.000 0.262 77 D C -0.051 176.200 176.300 -0.081 0.000 1.130 77 D CA -0.026 53.916 54.000 -0.096 0.000 1.038 77 D CB 1.111 41.872 40.800 -0.065 0.000 1.142 77 D HN 0.062 nan 8.370 nan 0.000 0.575 78 Q N -1.328 118.439 119.800 -0.054 0.000 2.284 78 Q HA -0.281 4.059 4.340 -0.000 0.000 0.205 78 Q C -0.109 175.873 176.000 -0.030 0.000 0.682 78 Q CA 0.974 56.757 55.803 -0.033 0.000 1.401 78 Q CB -0.884 27.835 28.738 -0.031 0.000 1.643 78 Q HN 0.291 nan 8.270 nan 0.000 0.717 79 R N -0.100 120.358 120.500 -0.070 0.000 2.638 79 R HA 0.151 4.491 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 1.351 57.402 56.100 -0.082 0.000 1.088 79 R CB 0.377 30.511 30.300 -0.278 0.000 0.950 79 R HN 0.302 nan 8.270 nan 0.000 0.419 80 A N 1.960 124.868 122.820 0.147 0.000 2.530 80 A HA 0.162 4.482 4.320 -0.000 0.000 0.214 80 A C 0.420 178.156 177.584 0.253 0.000 1.352 80 A CA 0.088 52.230 52.037 0.175 0.000 1.035 80 A CB -0.151 18.915 19.000 0.110 0.000 1.296 80 A HN 0.755 nan 8.150 nan 0.000 0.563 81 T N 0.288 115.086 114.554 0.407 0.000 2.718 81 T HA 0.231 4.581 4.350 -0.000 0.000 0.377 81 T C 0.460 175.263 174.700 0.173 0.000 1.072 81 T CA 0.467 62.749 62.100 0.304 0.000 1.065 81 T CB -0.236 68.835 68.868 0.339 0.000 1.194 81 T HN 0.153 nan 8.240 nan 0.000 0.517 82 T N 2.702 117.208 114.554 -0.079 0.000 2.743 82 T HA 0.306 4.656 4.350 -0.000 0.000 0.293 82 T C -1.644 172.851 174.700 -0.341 0.000 0.945 82 T CA -1.111 60.940 62.100 -0.082 0.000 1.030 82 T CB 1.177 70.016 68.868 -0.049 0.000 0.912 82 T HN 0.359 nan 8.240 nan 0.000 0.483 83 P HA -0.065 nan 4.420 nan 0.000 0.222 83 P C -0.349 176.742 177.300 -0.348 0.000 1.142 83 P CA 1.053 64.052 63.100 -0.167 0.000 0.788 83 P CB 0.013 31.687 31.700 -0.044 0.000 0.767 84 Y N -1.754 118.414 120.300 -0.220 0.000 2.403 84 Y HA 0.392 4.942 4.550 -0.000 0.000 0.323 84 Y C 1.023 176.796 175.900 -0.212 0.000 1.226 84 Y CA -1.338 56.665 58.100 -0.161 0.000 1.235 84 Y CB 0.347 38.751 38.460 -0.094 0.000 1.248 84 Y HN -0.250 nan 8.280 nan 0.000 0.489 85 M N 2.701 122.315 119.600 0.023 0.000 2.185 85 M HA 0.207 4.687 4.480 -0.000 0.000 0.357 85 M C 0.062 176.361 176.300 -0.001 0.000 1.260 85 M CA -0.346 54.935 55.300 -0.031 0.000 1.124 85 M CB 0.542 33.135 32.600 -0.013 0.000 1.600 85 M HN 0.890 nan 8.290 nan 0.000 0.467 86 T N 1.872 116.421 114.554 -0.009 0.000 2.904 86 T HA 0.273 4.623 4.350 -0.000 0.000 0.290 86 T C 0.991 175.696 174.700 0.009 0.000 1.018 86 T CA -0.518 61.603 62.100 0.035 0.000 1.075 86 T CB 0.957 69.890 68.868 0.109 0.000 0.986 86 T HN 0.879 nan 8.240 nan 0.000 0.523 87 K N 1.247 121.611 120.400 -0.059 0.000 2.063 87 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 87 K C 1.598 178.051 176.600 -0.245 0.000 1.048 87 K CA 1.664 57.828 56.287 -0.205 0.000 0.928 87 K CB -0.870 31.418 32.500 -0.354 0.000 0.713 87 K HN 0.709 nan 8.250 nan 0.000 0.442 88 Y N 2.225 122.519 120.300 -0.011 0.000 2.207 88 Y HA -0.161 4.389 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 1.539 59.636 58.100 -0.006 0.000 1.182 88 Y CB -0.304 38.154 38.460 -0.005 0.000 0.979 88 Y HN 0.218 nan 8.280 nan 0.000 0.521 89 E N 0.239 120.514 120.200 0.126 0.000 1.998 89 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 89 E C 2.254 178.873 176.600 0.032 0.000 1.003 89 E CA 1.289 57.730 56.400 0.068 0.000 0.829 89 E CB -0.334 29.388 29.700 0.036 0.000 0.777 89 E HN 0.391 nan 8.360 nan 0.000 0.460 90 R N 1.575 122.079 120.500 0.007 0.000 2.134 90 R HA -0.262 4.078 4.340 -0.000 0.000 0.248 90 R C 2.175 178.469 176.300 -0.008 0.000 1.143 90 R CA 2.115 58.213 56.100 -0.004 0.000 0.957 90 R CB -0.723 29.566 30.300 -0.018 0.000 0.867 90 R HN 0.179 nan 8.270 nan 0.000 0.441 91 A N 0.888 123.691 122.820 -0.029 0.000 1.859 91 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 91 A C 2.397 179.981 177.584 0.002 0.000 1.198 91 A CA 1.920 53.938 52.037 -0.032 0.000 0.629 91 A CB -0.787 18.172 19.000 -0.069 0.000 0.830 91 A HN 0.552 nan 8.150 nan 0.000 0.446 92 R N -0.355 120.160 120.500 0.024 0.000 2.115 92 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 92 R C 1.939 178.257 176.300 0.030 0.000 1.111 92 R CA 1.340 57.461 56.100 0.035 0.000 0.976 92 R CB -0.399 29.934 30.300 0.055 0.000 0.870 92 R HN 0.594 nan 8.270 nan 0.000 0.445 93 I N 0.774 121.361 120.570 0.029 0.000 2.099 93 I HA -0.344 3.826 4.170 -0.000 0.000 0.239 93 I C 2.202 178.335 176.117 0.026 0.000 1.066 93 I CA 1.418 62.736 61.300 0.030 0.000 1.324 93 I CB -0.468 37.550 38.000 0.030 0.000 1.037 93 I HN 0.213 nan 8.210 nan 0.000 0.401 94 L N 0.733 121.967 121.223 0.018 0.000 1.997 94 L HA -0.226 4.114 4.340 -0.000 0.000 0.216 94 L C 2.696 179.574 176.870 0.013 0.000 1.074 94 L CA 1.928 56.776 54.840 0.014 0.000 0.763 94 L CB -1.377 40.685 42.059 0.005 0.000 0.890 94 L HN 0.374 nan 8.230 nan 0.000 0.434 95 G N -1.062 107.745 108.800 0.012 0.000 2.587 95 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 95 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 95 G C 1.489 176.398 174.900 0.014 0.000 1.240 95 G CA 1.419 46.526 45.100 0.011 0.000 0.794 95 G HN 0.289 nan 8.290 nan 0.000 0.580 96 T N 0.517 115.083 114.554 0.020 0.000 2.624 96 T HA -0.254 4.096 4.350 -0.000 0.000 0.266 96 T C 2.445 177.158 174.700 0.023 0.000 1.050 96 T CA 2.073 64.187 62.100 0.023 0.000 1.163 96 T CB -0.206 68.680 68.868 0.029 0.000 0.861 96 T HN 0.274 nan 8.240 nan 0.000 0.443 97 R N 1.207 121.723 120.500 0.027 0.000 2.091 97 R HA 0.036 4.376 4.340 -0.000 0.000 0.238 97 R C 2.370 178.677 176.300 0.012 0.000 1.136 97 R CA 1.728 57.845 56.100 0.029 0.000 0.959 97 R CB -0.995 29.328 30.300 0.039 0.000 0.856 97 R HN 0.397 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 -0.184 4.136 4.320 -0.000 0.000 0.216 98 A C 1.980 179.561 177.584 -0.004 0.000 1.199 98 A CA 1.642 53.678 52.037 -0.001 0.000 0.621 98 A CB -1.151 17.849 19.000 -0.000 0.000 0.835 98 A HN 0.367 nan 8.150 nan 0.000 0.445 99 L N 0.305 121.529 121.223 0.001 0.000 2.058 99 L HA -0.333 4.007 4.340 -0.000 0.000 0.226 99 L C 2.498 179.366 176.870 -0.003 0.000 1.089 99 L CA 2.813 57.653 54.840 0.001 0.000 0.799 99 L CB -1.427 40.636 42.059 0.006 0.000 0.900 99 L HN 0.644 nan 8.230 nan 0.000 0.442 100 Q N -0.880 118.919 119.800 -0.001 0.000 2.016 100 Q HA -0.172 4.168 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 1.872 57.671 55.803 -0.007 0.000 0.833 100 Q CB -0.250 28.490 28.738 0.004 0.000 0.895 100 Q HN 0.585 nan 8.270 nan 0.000 0.427 101 I N 1.703 122.252 120.570 -0.034 0.000 2.248 101 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 101 I C 2.525 178.617 176.117 -0.042 0.000 1.107 101 I CA 1.473 62.740 61.300 -0.055 0.000 1.373 101 I CB -0.561 37.408 38.000 -0.052 0.000 1.055 101 I HN 0.229 nan 8.210 nan 0.000 0.418 102 S N 0.242 115.926 115.700 -0.027 0.000 2.515 102 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 102 S C 1.647 176.235 174.600 -0.020 0.000 0.987 102 S CA 0.617 58.805 58.200 -0.021 0.000 0.936 102 S CB -0.112 63.080 63.200 -0.013 0.000 0.766 102 S HN 0.377 nan 8.310 nan 0.000 0.528 103 M N 1.275 120.863 119.600 -0.021 0.000 2.419 103 M HA 0.287 4.767 4.480 -0.000 0.000 0.252 103 M C -0.204 176.082 176.300 -0.024 0.000 1.143 103 M CA 0.073 55.362 55.300 -0.018 0.000 0.985 103 M CB -0.617 31.976 32.600 -0.012 0.000 1.489 103 M HN 0.254 nan 8.290 nan 0.000 0.484 104 N N 0.198 118.877 118.700 -0.034 0.000 2.869 104 N HA -0.104 4.636 4.740 -0.000 0.000 0.249 104 N C -0.086 175.392 175.510 -0.054 0.000 1.104 104 N CA 0.762 53.787 53.050 -0.042 0.000 0.760 104 N CB -1.324 37.145 38.487 -0.029 0.000 1.108 104 N HN 0.486 nan 8.380 nan 0.000 0.555 105 A N 0.439 123.220 122.820 -0.065 0.000 2.313 105 A HA 0.606 4.926 4.320 -0.000 0.000 0.261 105 A C -1.886 175.604 177.584 -0.157 0.000 1.090 105 A CA -0.697 51.290 52.037 -0.084 0.000 0.807 105 A CB 0.100 19.058 19.000 -0.070 0.000 1.055 105 A HN -0.006 nan 8.150 nan 0.000 0.492 106 P HA 0.356 nan 4.420 nan 0.000 0.275 106 P C -1.093 175.800 177.300 -0.679 0.000 1.227 106 P CA -0.174 62.711 63.100 -0.360 0.000 0.781 106 P CB 0.873 32.395 31.700 -0.297 0.000 0.906 107 V N 3.861 123.466 119.914 -0.515 0.000 2.347 107 V HA 0.232 4.352 4.120 -0.000 0.000 0.280 107 V C 0.512 176.355 176.094 -0.418 0.000 1.021 107 V CA -0.156 61.860 62.300 -0.473 0.000 0.847 107 V CB 0.397 32.095 31.823 -0.208 0.000 0.990 107 V HN 0.486 nan 8.190 nan 0.000 0.444 108 F N 3.117 123.068 119.950 0.002 0.000 2.769 108 F HA 0.274 4.801 4.527 0.000 0.000 0.304 108 F C 0.561 176.362 175.800 0.002 0.000 1.158 108 F CA -0.026 57.975 58.000 0.002 0.000 1.398 108 F CB 0.192 39.194 39.000 0.002 0.000 1.094 108 F HN 0.280 nan 8.300 nan 0.000 0.553 109 V N -1.255 118.717 119.914 0.096 0.000 3.102 109 V HA 0.227 4.347 4.120 -0.000 0.000 0.312 109 V C -0.504 175.608 176.094 0.030 0.000 1.135 109 V CA -1.329 61.011 62.300 0.068 0.000 1.022 109 V CB 2.246 34.101 31.823 0.054 0.000 1.056 109 V HN -0.183 nan 8.190 nan 0.000 0.436 110 D N 2.014 122.430 120.400 0.026 0.000 2.348 110 D HA 0.348 4.988 4.640 -0.000 0.000 0.253 110 D C -0.573 175.731 176.300 0.006 0.000 1.161 110 D CA -0.133 53.875 54.000 0.013 0.000 0.876 110 D CB 1.607 42.416 40.800 0.014 0.000 1.160 110 D HN 0.171 nan 8.370 nan 0.000 0.459 111 L N 2.555 123.776 121.223 -0.003 0.000 2.385 111 L HA 0.069 4.409 4.340 -0.000 0.000 0.281 111 L C 1.688 178.556 176.870 -0.002 0.000 1.106 111 L CA 0.251 55.088 54.840 -0.006 0.000 0.856 111 L CB 0.086 42.137 42.059 -0.013 0.000 1.186 111 L HN 0.380 nan 8.230 nan 0.000 0.453 112 E N 2.586 122.786 120.200 0.000 0.000 2.520 112 E HA -0.010 4.340 4.350 -0.000 0.000 0.201 112 E C 1.175 177.775 176.600 -0.001 0.000 1.122 112 E CA 0.635 57.035 56.400 0.001 0.000 0.896 112 E CB -0.025 29.677 29.700 0.002 0.000 0.891 112 E HN 0.986 nan 8.360 nan 0.000 0.533 113 G N 0.435 109.233 108.800 -0.004 0.000 2.205 113 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.180 113 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.180 113 G C 0.006 174.902 174.900 -0.006 0.000 1.004 113 G CA -0.387 44.710 45.100 -0.005 0.000 0.670 113 G HN 0.184 nan 8.290 nan 0.000 0.496 114 E N 0.582 120.778 120.200 -0.006 0.000 2.442 114 E HA 0.378 4.728 4.350 -0.000 0.000 0.260 114 E C 1.313 177.906 176.600 -0.011 0.000 1.148 114 E CA 1.332 57.727 56.400 -0.008 0.000 0.976 114 E CB 0.747 30.442 29.700 -0.007 0.000 0.967 114 E HN 0.726 nan 8.360 nan 0.000 0.454 115 T N -3.024 111.523 114.554 -0.011 0.000 3.412 115 T HA 0.014 4.364 4.350 -0.000 0.000 0.305 115 T C -0.326 174.367 174.700 -0.013 0.000 0.892 115 T CA -0.548 61.545 62.100 -0.013 0.000 0.936 115 T CB 0.205 69.067 68.868 -0.011 0.000 1.202 115 T HN 0.283 nan 8.240 nan 0.000 0.621 116 D N 2.647 123.041 120.400 -0.011 0.000 2.381 116 D HA 0.307 4.947 4.640 -0.000 0.000 0.235 116 D C -1.527 174.766 176.300 -0.012 0.000 1.068 116 D CA -2.239 51.755 54.000 -0.010 0.000 0.832 116 D CB 2.708 43.503 40.800 -0.008 0.000 1.101 116 D HN -0.090 nan 8.370 nan 0.000 0.515 117 P HA -0.241 nan 4.420 nan 0.000 0.216 117 P C 1.698 178.992 177.300 -0.010 0.000 1.167 117 P CA 0.779 63.870 63.100 -0.015 0.000 0.914 117 P CB 0.198 31.889 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 -0.057 4.283 4.340 -0.000 0.000 0.225 118 L C 2.512 179.380 176.870 -0.003 0.000 1.148 118 L CA 1.620 56.457 54.840 -0.004 0.000 0.808 118 L CB -1.079 40.977 42.059 -0.004 0.000 0.928 118 L HN -0.191 nan 8.230 nan 0.000 0.448 119 R N -0.998 119.499 120.500 -0.005 0.000 2.156 119 R HA 0.169 4.509 4.340 -0.000 0.000 0.207 119 R C 2.156 178.454 176.300 -0.002 0.000 1.040 119 R CA 0.758 56.856 56.100 -0.004 0.000 1.013 119 R CB -0.080 30.217 30.300 -0.005 0.000 0.931 119 R HN 0.448 nan 8.270 nan 0.000 0.465 120 I N 0.403 120.970 120.570 -0.006 0.000 2.286 120 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 120 I C 2.323 178.442 176.117 0.002 0.000 1.104 120 I CA 1.067 62.363 61.300 -0.006 0.000 1.397 120 I CB -0.313 37.676 38.000 -0.019 0.000 1.072 120 I HN 0.244 nan 8.210 nan 0.000 0.417 121 A N 0.932 123.754 122.820 0.002 0.000 1.908 121 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 121 A C 2.380 179.974 177.584 0.016 0.000 1.181 121 A CA 1.544 53.588 52.037 0.012 0.000 0.627 121 A CB -0.541 18.465 19.000 0.009 0.000 0.818 121 A HN 0.310 nan 8.150 nan 0.000 0.445 122 M N -0.984 118.622 119.600 0.009 0.000 2.213 122 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 122 M C 2.227 178.535 176.300 0.014 0.000 1.062 122 M CA 2.003 57.308 55.300 0.009 0.000 1.105 122 M CB -0.484 32.118 32.600 0.004 0.000 1.385 122 M HN 0.564 nan 8.290 nan 0.000 0.417 123 K N 0.884 121.292 120.400 0.015 0.000 1.991 123 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 123 K C 1.686 178.305 176.600 0.031 0.000 1.045 123 K CA 1.387 57.685 56.287 0.019 0.000 0.937 123 K CB -0.022 32.487 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 2.114 124 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 124 E C 1.933 178.567 176.600 0.057 0.000 1.008 124 E CA 1.457 57.899 56.400 0.069 0.000 0.810 124 E CB -0.204 29.553 29.700 0.095 0.000 0.739 124 E HN 0.255 nan 8.360 nan 0.000 0.456 125 L N -0.134 121.114 121.223 0.042 0.000 2.465 125 L HA -0.024 4.316 4.340 -0.000 0.000 0.224 125 L C 1.825 178.710 176.870 0.025 0.000 1.145 125 L CA 1.171 56.030 54.840 0.033 0.000 0.834 125 L CB 0.059 42.133 42.059 0.026 0.000 0.944 125 L HN 0.008 nan 8.230 nan 0.000 0.451 126 A N -1.487 121.347 122.820 0.024 0.000 2.197 126 A HA 0.142 4.462 4.320 -0.000 0.000 0.210 126 A C 1.631 179.226 177.584 0.019 0.000 1.180 126 A CA 0.203 52.251 52.037 0.019 0.000 0.846 126 A CB -0.098 18.911 19.000 0.016 0.000 0.884 126 A HN 0.524 nan 8.150 nan 0.000 0.487 127 E N 0.159 120.375 120.200 0.025 0.000 2.499 127 E HA 0.136 4.486 4.350 -0.000 0.000 0.199 127 E C -0.609 176.005 176.600 0.023 0.000 1.016 127 E CA -0.427 55.987 56.400 0.024 0.000 0.933 127 E CB 0.007 29.726 29.700 0.031 0.000 1.050 127 E HN 0.392 nan 8.360 nan 0.000 0.462 128 K N 1.699 122.112 120.400 0.023 0.000 3.356 128 K HA -0.219 4.101 4.320 -0.000 0.000 0.270 128 K C -0.357 176.253 176.600 0.016 0.000 0.901 128 K CA 0.675 56.974 56.287 0.019 0.000 0.688 128 K CB -0.793 31.713 32.500 0.011 0.000 1.460 128 K HN 0.127 nan 8.250 nan 0.000 0.458 129 K N 0.971 121.392 120.400 0.035 0.000 3.174 129 K HA 0.273 4.593 4.320 -0.000 0.000 0.207 129 K C -0.353 176.291 176.600 0.073 0.000 1.190 129 K CA -0.146 56.161 56.287 0.033 0.000 1.054 129 K CB 0.442 32.985 32.500 0.072 0.000 1.154 129 K HN 0.198 nan 8.250 nan 0.000 0.495 130 I N 2.547 123.146 120.570 0.048 0.000 2.382 130 I HA 0.188 4.358 4.170 -0.000 0.000 0.286 130 I C -1.592 174.534 176.117 0.015 0.000 1.002 130 I CA -2.246 59.105 61.300 0.085 0.000 1.135 130 I CB 1.816 39.867 38.000 0.083 0.000 1.288 130 I HN -0.004 nan 8.210 nan 0.000 0.448 131 P HA 0.025 nan 4.420 nan 0.000 0.269 131 P C -0.131 177.164 177.300 -0.009 0.000 1.376 131 P CA 0.636 63.692 63.100 -0.074 0.000 0.775 131 P CB 0.053 31.665 31.700 -0.147 0.000 1.345 132 L N -0.446 120.789 121.223 0.020 0.000 2.387 132 L HA 0.522 4.862 4.340 -0.000 0.000 0.266 132 L C 0.244 177.128 176.870 0.023 0.000 1.059 132 L CA -1.207 53.649 54.840 0.026 0.000 0.801 132 L CB 1.814 43.898 42.059 0.042 0.000 1.223 132 L HN -0.319 nan 8.230 nan 0.000 0.456 133 V N 2.106 122.033 119.914 0.022 0.000 2.525 133 V HA 0.373 4.493 4.120 -0.000 0.000 0.299 133 V C -0.103 176.011 176.094 0.033 0.000 1.034 133 V CA -0.355 61.961 62.300 0.026 0.000 0.863 133 V CB 2.170 33.989 31.823 -0.007 0.000 0.999 133 V HN 0.489 nan 8.190 nan 0.000 0.423 134 I N 4.723 125.336 120.570 0.071 0.000 2.291 134 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 134 I C 0.663 176.831 176.117 0.085 0.000 1.064 134 I CA -0.163 61.181 61.300 0.074 0.000 1.269 134 I CB 0.606 38.649 38.000 0.072 0.000 1.418 134 I HN 0.594 nan 8.210 nan 0.000 0.485 135 R N 6.996 127.508 120.500 0.020 0.000 2.267 135 R HA 0.285 4.625 4.340 -0.000 0.000 0.319 135 R C -0.420 175.907 176.300 0.045 0.000 1.067 135 R CA -0.374 55.675 56.100 -0.086 0.000 0.936 135 R CB 0.529 30.662 30.300 -0.278 0.000 1.006 135 R HN 0.511 nan 8.270 nan 0.000 0.452 136 R N 4.712 125.265 120.500 0.088 0.000 2.369 136 R HA 0.138 4.478 4.340 -0.000 0.000 0.310 136 R C -0.909 175.501 176.300 0.184 0.000 1.141 136 R CA -0.515 55.689 56.100 0.174 0.000 1.116 136 R CB 0.532 30.957 30.300 0.207 0.000 1.135 136 R HN 0.524 nan 8.270 nan 0.000 0.529 137 Y N 1.997 122.404 120.300 0.178 0.000 2.497 137 Y HA 0.027 4.577 4.550 0.000 0.000 0.334 137 Y C 0.923 176.897 175.900 0.124 0.000 1.199 137 Y CA 0.340 58.553 58.100 0.189 0.000 1.425 137 Y CB 0.457 39.002 38.460 0.143 0.000 1.291 137 Y HN 0.323 nan 8.280 nan 0.000 0.562 138 L N 5.118 126.476 121.223 0.226 0.000 2.365 138 L HA 0.338 4.678 4.340 -0.000 0.000 0.267 138 L C -1.051 175.893 176.870 0.122 0.000 1.033 138 L CA -1.943 52.981 54.840 0.140 0.000 0.802 138 L CB 1.348 43.460 42.059 0.089 0.000 1.267 138 L HN 0.471 nan 8.230 nan 0.000 0.457 139 P HA -0.208 nan 4.420 nan 0.000 0.217 139 P C 0.338 177.670 177.300 0.053 0.000 1.148 139 P CA 1.544 64.679 63.100 0.058 0.000 0.828 139 P CB -0.007 31.716 31.700 0.038 0.000 0.783 140 D N -2.268 118.161 120.400 0.048 0.000 2.339 140 D HA 0.170 4.810 4.640 -0.000 0.000 0.217 140 D C 1.488 177.813 176.300 0.041 0.000 1.050 140 D CA 0.588 54.608 54.000 0.033 0.000 0.856 140 D CB -0.240 40.568 40.800 0.014 0.000 0.922 140 D HN 0.310 nan 8.370 nan 0.000 0.518 141 G N 0.042 108.893 108.800 0.084 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 0.497 175.425 174.900 0.046 0.000 1.015 141 G CA 0.067 45.239 45.100 0.120 0.000 0.635 141 G HN 0.725 nan 8.290 nan 0.000 0.499 142 S N 1.211 116.869 115.700 -0.070 0.000 2.576 142 S HA 0.643 5.113 4.470 -0.000 0.000 0.272 142 S C 0.010 174.492 174.600 -0.196 0.000 1.352 142 S CA 0.573 58.618 58.200 -0.258 0.000 1.021 142 S CB 0.924 64.013 63.200 -0.184 0.000 0.887 142 S HN 1.649 nan 8.310 nan 0.000 0.542 143 F N -1.961 117.898 119.950 -0.152 0.000 2.675 143 F HA 0.825 5.352 4.527 -0.000 0.000 0.324 143 F C -0.611 175.124 175.800 -0.108 0.000 1.106 143 F CA -1.730 56.139 58.000 -0.217 0.000 0.970 143 F CB 0.813 39.473 39.000 -0.566 0.000 1.385 143 F HN 0.591 nan 8.300 nan 0.000 0.489 144 E N 0.149 120.556 120.200 0.345 0.000 2.293 144 E HA 0.375 4.725 4.350 -0.000 0.000 0.270 144 E C -1.851 174.847 176.600 0.164 0.000 0.879 144 E CA -0.925 55.617 56.400 0.235 0.000 0.756 144 E CB 2.478 32.344 29.700 0.277 0.000 1.208 144 E HN 0.511 nan 8.360 nan 0.000 0.428 145 D N 1.873 122.265 120.400 -0.013 0.000 2.381 145 D HA 0.350 4.990 4.640 -0.000 0.000 0.235 145 D C -1.262 174.998 176.300 -0.067 0.000 1.068 145 D CA -0.211 53.770 54.000 -0.032 0.000 0.832 145 D CB 0.637 41.359 40.800 -0.130 0.000 1.101 145 D HN 0.150 nan 8.370 nan 0.000 0.515 146 W N 1.215 122.490 121.300 -0.041 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 -0.032 0.000 1.071 146 W CA -0.955 56.374 57.345 -0.027 0.000 1.206 146 W CB 1.128 30.581 29.460 -0.012 0.000 1.413 146 W HN 0.198 nan 8.180 nan 0.000 0.542 147 S N -0.464 115.363 115.700 0.211 0.000 2.549 147 S HA 0.418 4.888 4.470 -0.000 0.000 0.297 147 S C 0.547 175.208 174.600 0.101 0.000 1.115 147 S CA -0.761 57.502 58.200 0.106 0.000 1.059 147 S CB 1.315 64.543 63.200 0.046 0.000 1.046 147 S HN 0.472 nan 8.310 nan 0.000 0.506 148 V N 0.425 120.376 119.914 0.062 0.000 2.453 148 V HA -0.203 3.917 4.120 -0.000 0.000 0.252 148 V C 2.390 178.507 176.094 0.039 0.000 1.068 148 V CA 2.103 64.431 62.300 0.046 0.000 1.070 148 V CB -1.574 30.270 31.823 0.035 0.000 0.664 148 V HN 0.994 nan 8.190 nan 0.000 0.461 149 E N 0.684 120.902 120.200 0.031 0.000 2.007 149 E HA -0.262 4.088 4.350 -0.000 0.000 0.203 149 E C 2.277 178.896 176.600 0.032 0.000 1.020 149 E CA 2.133 58.545 56.400 0.019 0.000 0.845 149 E CB -0.185 29.518 29.700 0.004 0.000 0.779 149 E HN 0.771 nan 8.360 nan 0.000 0.466 150 E N 0.560 120.795 120.200 0.059 0.000 2.019 150 E HA -0.194 4.156 4.350 -0.000 0.000 0.208 150 E C 0.734 177.382 176.600 0.081 0.000 1.030 150 E CA 0.599 57.051 56.400 0.088 0.000 0.856 150 E CB -0.516 29.287 29.700 0.171 0.000 0.781 150 E HN 0.229 nan 8.360 nan 0.000 0.471 151 L N 2.286 123.582 121.223 0.122 0.000 2.769 151 L HA -0.160 4.180 4.340 -0.000 0.000 0.293 151 L C 0.368 177.209 176.870 -0.049 0.000 1.224 151 L CA 0.182 55.029 54.840 0.012 0.000 0.906 151 L CB -0.339 41.711 42.059 -0.014 0.000 1.193 151 L HN 0.183 nan 8.230 nan 0.000 0.488 152 I N 4.045 124.524 120.570 -0.151 0.000 2.575 152 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 152 I C 0.070 176.175 176.117 -0.020 0.000 1.085 152 I CA -0.505 60.702 61.300 -0.155 0.000 1.403 152 I CB 1.165 38.906 38.000 -0.432 0.000 1.409 152 I HN 0.253 nan 8.210 nan 0.000 0.557 153 V N 3.641 123.568 119.914 0.022 0.000 2.266 153 V HA 0.213 4.333 4.120 -0.000 0.000 0.271 153 V C 0.158 176.298 176.094 0.077 0.000 1.032 153 V CA -0.553 61.779 62.300 0.054 0.000 0.806 153 V CB 0.812 32.650 31.823 0.026 0.000 1.052 153 V HN 0.708 nan 8.190 nan 0.000 0.449 154 D N 2.674 123.151 120.400 0.130 0.000 2.296 154 D HA 0.246 4.886 4.640 -0.000 0.000 0.248 154 D C 1.064 177.387 176.300 0.039 0.000 1.162 154 D CA 0.637 54.696 54.000 0.099 0.000 0.956 154 D CB 0.187 41.055 40.800 0.112 0.000 1.011 154 D HN 0.408 nan 8.370 nan 0.000 0.404 155 L N 0.000 121.233 121.223 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 -0.012 0.000 0.813 155 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502