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 2fkd_1_I DATA FIRST_RESID 83 DATA SEQUENCE SDAKRIEGFT LSEEILKSDK QLSVDAQFFT KPLTDGMAIR SEGKIYFVDK DATA SEQUENCE QASLSDGLWL VDIEGAISIR ELTKLPGRKL HVAGGKVPFE CGIDDIKTLG DATA SEQUENCE RVVGVYSEVN 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.606 174.600 0.010 0.000 1.055 83 S CA 0.000 58.203 58.200 0.005 0.000 1.107 83 S CB 0.000 63.201 63.200 0.002 0.000 0.593 84 D N 2.920 123.330 120.400 0.016 0.000 2.441 84 D HA 0.604 5.244 4.640 -0.001 0.000 0.221 84 D C 0.128 176.445 176.300 0.028 0.000 1.156 84 D CA 0.183 54.197 54.000 0.023 0.000 0.896 84 D CB 0.998 41.816 40.800 0.029 0.000 1.028 84 D HN 0.754 nan 8.370 nan 0.000 0.509 85 A N 4.226 127.058 122.820 0.020 0.000 2.388 85 A HA 0.357 4.677 4.320 -0.001 0.000 0.257 85 A C 0.180 177.779 177.584 0.024 0.000 1.095 85 A CA -0.242 51.805 52.037 0.017 0.000 0.791 85 A CB 0.586 19.591 19.000 0.008 0.000 1.029 85 A HN 0.600 nan 8.150 nan 0.000 0.489 86 K N 1.346 121.762 120.400 0.026 0.000 2.468 86 K HA 0.539 4.859 4.320 -0.001 0.000 0.252 86 K C -1.238 175.378 176.600 0.027 0.000 0.932 86 K CA -0.815 55.496 56.287 0.040 0.000 0.794 86 K CB 1.279 33.831 32.500 0.087 0.000 1.241 86 K HN 0.646 nan 8.250 nan 0.000 0.428 87 R N 3.067 123.581 120.500 0.023 0.000 2.514 87 R HA 0.567 4.907 4.340 -0.001 0.000 0.301 87 R C -0.767 175.548 176.300 0.026 0.000 0.962 87 R CA -0.507 55.603 56.100 0.017 0.000 0.882 87 R CB 0.864 31.165 30.300 0.003 0.000 1.143 87 R HN 0.543 nan 8.270 nan 0.000 0.452 88 I N 1.034 121.628 120.570 0.041 0.000 2.608 88 I HA 0.316 4.486 4.170 -0.001 0.000 0.295 88 I C 0.170 176.303 176.117 0.026 0.000 1.049 88 I CA -0.953 60.383 61.300 0.059 0.000 1.063 88 I CB 2.311 40.393 38.000 0.137 0.000 1.248 88 I HN 0.328 nan 8.210 nan 0.000 0.424 89 E N 3.331 123.546 120.200 0.025 0.000 2.415 89 E HA 0.228 4.578 4.350 -0.001 0.000 0.263 89 E C 0.114 176.616 176.600 -0.164 0.000 0.995 89 E CA -0.064 56.275 56.400 -0.102 0.000 0.915 89 E CB 0.997 30.663 29.700 -0.057 0.000 0.951 89 E HN 0.793 nan 8.360 nan 0.000 0.449 90 G N 2.400 110.967 108.800 -0.388 0.000 2.410 90 G HA2 0.575 4.535 3.960 -0.001 0.000 0.330 90 G HA3 0.575 4.535 3.960 -0.001 0.000 0.330 90 G C -1.045 173.487 174.900 -0.614 0.000 1.142 90 G CA -0.378 44.553 45.100 -0.282 0.000 0.902 90 G HN 0.326 nan 8.290 nan 0.000 0.491 91 F N -0.984 118.943 119.950 -0.038 0.000 2.715 91 F HA 0.702 5.228 4.527 -0.000 0.000 0.318 91 F C 0.296 176.081 175.800 -0.025 0.000 1.141 91 F CA -0.886 57.096 58.000 -0.029 0.000 0.950 91 F CB 2.205 41.185 39.000 -0.033 0.000 1.374 91 F HN 0.630 nan 8.300 nan 0.000 0.477 92 T N -0.185 114.485 114.554 0.195 0.000 2.900 92 T HA 0.751 5.101 4.350 -0.001 0.000 0.295 92 T C -1.752 172.996 174.700 0.081 0.000 1.044 92 T CA -0.697 61.466 62.100 0.105 0.000 0.995 92 T CB 1.993 70.901 68.868 0.067 0.000 1.072 92 T HN 0.668 nan 8.240 nan 0.000 0.473 93 L N 1.928 123.175 121.223 0.041 0.000 2.372 93 L HA 0.817 5.157 4.340 -0.001 0.000 0.274 93 L C -0.590 176.285 176.870 0.008 0.000 0.988 93 L CA -0.032 54.810 54.840 0.004 0.000 0.833 93 L CB 1.624 43.654 42.059 -0.050 0.000 1.236 93 L HN 1.017 nan 8.230 nan 0.000 0.410 94 S N 3.572 119.278 115.700 0.010 0.000 2.546 94 S HA 0.512 4.982 4.470 -0.001 0.000 0.272 94 S C -0.442 174.162 174.600 0.007 0.000 1.140 94 S CA -0.230 57.977 58.200 0.012 0.000 0.920 94 S CB 1.038 64.250 63.200 0.020 0.000 1.083 94 S HN 0.776 nan 8.310 nan 0.000 0.476 95 E N 2.428 122.632 120.200 0.006 0.000 2.403 95 E HA -0.227 4.122 4.350 -0.001 0.000 0.241 95 E C -0.156 176.443 176.600 -0.000 0.000 1.201 95 E CA 0.936 57.339 56.400 0.004 0.000 0.721 95 E CB -1.635 28.069 29.700 0.006 0.000 1.245 95 E HN 0.876 nan 8.360 nan 0.000 0.392 96 E N -2.489 117.708 120.200 -0.005 0.000 3.170 96 E HA -0.254 4.096 4.350 -0.001 0.000 0.284 96 E C -0.305 176.289 176.600 -0.009 0.000 0.967 96 E CA 1.161 57.555 56.400 -0.010 0.000 0.919 96 E CB -1.027 28.669 29.700 -0.007 0.000 1.469 96 E HN 0.433 nan 8.360 nan 0.000 0.444 97 I N 1.325 121.894 120.570 -0.003 0.000 2.378 97 I HA 0.236 4.405 4.170 -0.001 0.000 0.291 97 I C -0.155 175.967 176.117 0.010 0.000 0.992 97 I CA -0.879 60.423 61.300 0.003 0.000 1.154 97 I CB 1.207 39.213 38.000 0.010 0.000 1.315 97 I HN -0.046 nan 8.210 nan 0.000 0.448 98 L N 7.811 129.039 121.223 0.009 0.000 2.290 98 L HA 0.454 4.794 4.340 -0.001 0.000 0.284 98 L C -0.559 176.362 176.870 0.085 0.000 1.078 98 L CA 0.145 55.000 54.840 0.026 0.000 0.815 98 L CB 0.165 42.208 42.059 -0.027 0.000 1.162 98 L HN 0.496 nan 8.230 nan 0.000 0.435 99 K N 3.001 123.481 120.400 0.133 0.000 2.471 99 K HA 0.382 4.702 4.320 -0.001 0.000 0.252 99 K C -0.595 176.110 176.600 0.175 0.000 0.938 99 K CA -0.506 55.860 56.287 0.132 0.000 0.796 99 K CB 1.778 34.319 32.500 0.069 0.000 1.161 99 K HN 0.729 nan 8.250 nan 0.000 0.425 100 S N 2.247 118.024 115.700 0.128 0.000 2.563 100 S HA 0.004 4.474 4.470 -0.001 0.000 0.284 100 S C -0.225 174.294 174.600 -0.135 0.000 1.331 100 S CA 0.417 58.557 58.200 -0.099 0.000 1.047 100 S CB 0.447 63.580 63.200 -0.113 0.000 0.859 100 S HN 0.682 nan 8.310 nan 0.000 0.514 101 D N 0.956 121.199 120.400 -0.262 0.000 2.825 101 D HA 0.263 4.903 4.640 -0.001 0.000 0.327 101 D C -0.981 175.213 176.300 -0.177 0.000 1.277 101 D CA -0.689 53.218 54.000 -0.155 0.000 0.950 101 D CB 1.219 41.968 40.800 -0.085 0.000 1.438 101 D HN 0.644 nan 8.370 nan 0.000 0.526 102 K N 0.820 121.155 120.400 -0.107 0.000 2.494 102 K HA -0.008 4.312 4.320 -0.001 0.000 0.273 102 K C 0.367 176.901 176.600 -0.110 0.000 0.970 102 K CA 0.420 56.653 56.287 -0.090 0.000 0.963 102 K CB 0.433 32.902 32.500 -0.052 0.000 0.913 102 K HN 0.235 nan 8.250 nan 0.000 0.502 103 Q N 1.252 120.996 119.800 -0.092 0.000 2.368 103 Q HA 0.185 4.524 4.340 -0.001 0.000 0.237 103 Q C -0.654 175.320 176.000 -0.044 0.000 0.987 103 Q CA -0.317 55.437 55.803 -0.081 0.000 0.896 103 Q CB 0.829 29.530 28.738 -0.060 0.000 1.241 103 Q HN 0.276 nan 8.270 nan 0.000 0.485 104 L N 0.541 121.754 121.223 -0.017 0.000 2.346 104 L HA 0.319 4.658 4.340 -0.001 0.000 0.276 104 L C -0.685 176.192 176.870 0.013 0.000 1.006 104 L CA -0.071 54.774 54.840 0.009 0.000 0.817 104 L CB 2.143 44.232 42.059 0.051 0.000 1.272 104 L HN 0.520 nan 8.230 nan 0.000 0.421 105 S N 3.969 119.663 115.700 -0.010 0.000 2.422 105 S HA 0.784 5.253 4.470 -0.001 0.000 0.298 105 S C -0.650 173.907 174.600 -0.071 0.000 1.118 105 S CA -0.450 57.735 58.200 -0.024 0.000 1.083 105 S CB 0.323 63.510 63.200 -0.023 0.000 0.971 105 S HN 0.445 nan 8.310 nan 0.000 0.478 106 V N 3.557 123.416 119.914 -0.090 0.000 3.156 106 V HA 0.581 4.700 4.120 -0.001 0.000 0.311 106 V C -0.375 175.648 176.094 -0.118 0.000 1.208 106 V CA -1.067 61.077 62.300 -0.259 0.000 1.063 106 V CB 2.039 33.563 31.823 -0.499 0.000 1.098 106 V HN 0.825 nan 8.190 nan 0.000 0.452 107 D N -0.094 120.251 120.400 -0.092 0.000 2.217 107 D HA 0.525 5.164 4.640 -0.001 0.000 0.248 107 D C 0.723 177.097 176.300 0.124 0.000 1.008 107 D CA 0.109 54.160 54.000 0.085 0.000 0.914 107 D CB 2.507 43.402 40.800 0.159 0.000 1.182 107 D HN 0.603 nan 8.370 nan 0.000 0.451 108 A N 2.882 125.780 122.820 0.130 0.000 2.067 108 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 108 A C 1.819 179.459 177.584 0.093 0.000 1.158 108 A CA 1.233 53.386 52.037 0.193 0.000 0.661 108 A CB -0.365 18.721 19.000 0.143 0.000 0.801 108 A HN 0.719 nan 8.150 nan 0.000 0.452 109 Q N -1.603 118.208 119.800 0.017 0.000 2.443 109 Q HA -0.129 4.211 4.340 -0.001 0.000 0.213 109 Q C 1.267 177.120 176.000 -0.245 0.000 0.982 109 Q CA 1.075 56.828 55.803 -0.084 0.000 0.894 109 Q CB -0.322 28.353 28.738 -0.105 0.000 0.947 109 Q HN 0.811 nan 8.270 nan 0.000 0.480 110 F N -0.680 118.904 119.950 -0.610 0.000 2.325 110 F HA -0.068 4.458 4.527 -0.001 0.000 0.299 110 F C 0.252 175.424 175.800 -1.048 0.000 1.090 110 F CA 0.466 57.862 58.000 -1.006 0.000 1.392 110 F CB 0.404 38.384 39.000 -1.700 0.000 1.053 110 F HN -0.079 nan 8.300 nan 0.000 0.521 111 F N -1.190 118.801 119.950 0.068 0.000 2.449 111 F HA 0.305 4.832 4.527 -0.001 0.000 0.342 111 F C 1.078 176.882 175.800 0.008 0.000 1.127 111 F CA -0.897 57.119 58.000 0.025 0.000 0.975 111 F CB 0.852 39.866 39.000 0.023 0.000 1.146 111 F HN -0.369 nan 8.300 nan 0.000 0.444 112 T N 0.775 115.409 114.554 0.132 0.000 2.674 112 T HA -0.104 4.245 4.350 -0.001 0.000 0.265 112 T C 0.692 175.449 174.700 0.095 0.000 1.039 112 T CA 1.191 63.336 62.100 0.075 0.000 1.150 112 T CB -0.148 68.746 68.868 0.044 0.000 0.864 112 T HN 0.361 nan 8.240 nan 0.000 0.427 113 K N 1.822 122.289 120.400 0.110 0.000 2.144 113 K HA 0.359 4.679 4.320 -0.001 0.000 0.270 113 K C -2.813 173.845 176.600 0.096 0.000 1.005 113 K CA -1.940 54.394 56.287 0.078 0.000 0.932 113 K CB 0.548 33.078 32.500 0.051 0.000 1.021 113 K HN 0.010 nan 8.250 nan 0.000 0.462 114 P HA -0.003 nan 4.420 nan 0.000 0.267 114 P C -1.166 176.107 177.300 -0.046 0.000 1.205 114 P CA -0.300 62.821 63.100 0.035 0.000 0.765 114 P CB 0.416 32.129 31.700 0.023 0.000 0.828 115 L N 4.363 125.493 121.223 -0.154 0.000 2.297 115 L HA 0.246 4.585 4.340 -0.001 0.000 0.277 115 L C 1.254 178.005 176.870 -0.198 0.000 1.040 115 L CA 0.376 55.033 54.840 -0.304 0.000 0.867 115 L CB 0.080 41.644 42.059 -0.825 0.000 1.244 115 L HN 0.442 nan 8.230 nan 0.000 0.433 116 T N -0.285 114.203 114.554 -0.109 0.000 2.818 116 T HA 0.054 4.404 4.350 -0.001 0.000 0.246 116 T C 0.641 175.308 174.700 -0.054 0.000 1.036 116 T CA 0.324 62.386 62.100 -0.063 0.000 1.160 116 T CB -0.153 68.696 68.868 -0.033 0.000 0.869 116 T HN 0.406 nan 8.240 nan 0.000 0.419 117 D N 2.289 122.662 120.400 -0.045 0.000 2.479 117 D HA 0.487 5.127 4.640 -0.001 0.000 0.218 117 D C -0.010 176.270 176.300 -0.033 0.000 1.131 117 D CA -0.380 53.607 54.000 -0.022 0.000 0.916 117 D CB 0.237 41.033 40.800 -0.007 0.000 1.022 117 D HN 0.568 nan 8.370 nan 0.000 0.515 118 G N 2.249 111.032 108.800 -0.028 0.000 2.511 118 G HA2 0.686 4.646 3.960 -0.001 0.000 0.318 118 G HA3 0.686 4.646 3.960 -0.001 0.000 0.318 118 G C -0.567 174.374 174.900 0.068 0.000 1.210 118 G CA -0.759 44.325 45.100 -0.026 0.000 0.969 118 G HN 0.408 nan 8.290 nan 0.000 0.484 119 M N 0.440 120.079 119.600 0.064 0.000 2.464 119 M HA 0.580 5.060 4.480 -0.001 0.000 0.308 119 M C -0.486 175.856 176.300 0.070 0.000 1.127 119 M CA -0.798 54.594 55.300 0.154 0.000 0.913 119 M CB 2.804 35.332 32.600 -0.120 0.000 1.689 119 M HN 0.571 nan 8.290 nan 0.000 0.445 120 A N 4.388 127.283 122.820 0.125 0.000 2.293 120 A HA 0.772 5.092 4.320 -0.001 0.000 0.312 120 A C -0.779 176.804 177.584 -0.001 0.000 1.309 120 A CA -0.554 51.367 52.037 -0.193 0.000 0.839 120 A CB 0.250 19.149 19.000 -0.170 0.000 1.155 120 A HN 0.869 nan 8.150 nan 0.000 0.501 121 I N 2.401 122.930 120.570 -0.068 0.000 2.339 121 I HA 0.355 4.525 4.170 -0.001 0.000 0.290 121 I C 0.179 176.345 176.117 0.081 0.000 0.994 121 I CA -0.911 60.419 61.300 0.050 0.000 1.191 121 I CB 1.543 39.529 38.000 -0.024 0.000 1.343 121 I HN 0.531 nan 8.210 nan 0.000 0.458 122 R N 4.426 124.980 120.500 0.091 0.000 2.216 122 R HA 0.419 4.759 4.340 -0.001 0.000 0.332 122 R C -0.841 175.527 176.300 0.114 0.000 1.056 122 R CA -0.132 56.031 56.100 0.105 0.000 0.901 122 R CB 0.617 30.963 30.300 0.078 0.000 1.039 122 R HN 0.629 nan 8.270 nan 0.000 0.456 123 S N 3.514 119.316 115.700 0.171 0.000 2.720 123 S HA 0.193 4.663 4.470 -0.001 0.000 0.278 123 S C -1.233 173.466 174.600 0.166 0.000 1.172 123 S CA -0.400 57.879 58.200 0.131 0.000 1.019 123 S CB 0.233 63.457 63.200 0.041 0.000 1.049 123 S HN 0.743 nan 8.310 nan 0.000 0.483 124 E N 2.938 123.199 120.200 0.101 0.000 2.210 124 E HA -0.225 4.125 4.350 -0.001 0.000 0.201 124 E C 0.861 177.511 176.600 0.084 0.000 1.339 124 E CA 0.688 57.140 56.400 0.086 0.000 0.699 124 E CB -2.338 27.410 29.700 0.081 0.000 1.126 124 E HN 1.777 nan 8.360 nan 0.000 0.355 125 G N 0.028 108.874 108.800 0.076 0.000 2.168 125 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.263 125 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.263 125 G C 0.148 175.071 174.900 0.039 0.000 0.977 125 G CA 0.981 46.114 45.100 0.055 0.000 0.659 125 G HN 0.543 nan 8.290 nan 0.000 0.533 126 K N -0.799 119.646 120.400 0.075 0.000 2.400 126 K HA 0.799 5.119 4.320 -0.001 0.000 0.246 126 K C -0.535 176.117 176.600 0.087 0.000 0.995 126 K CA -1.053 55.237 56.287 0.006 0.000 0.840 126 K CB 2.127 34.557 32.500 -0.116 0.000 1.293 126 K HN 0.101 nan 8.250 nan 0.000 0.445 127 I N 2.249 122.840 120.570 0.035 0.000 2.439 127 I HA 0.263 4.432 4.170 -0.001 0.000 0.285 127 I C -1.245 174.770 176.117 -0.171 0.000 1.021 127 I CA -0.756 60.557 61.300 0.022 0.000 1.091 127 I CB 1.011 39.070 38.000 0.098 0.000 1.242 127 I HN 0.456 nan 8.210 nan 0.000 0.439 128 Y N 5.607 125.788 120.300 -0.197 0.000 2.326 128 Y HA 0.394 4.944 4.550 -0.000 0.000 0.337 128 Y C -0.302 175.354 175.900 -0.406 0.000 1.023 128 Y CA -0.491 57.514 58.100 -0.159 0.000 1.143 128 Y CB 0.935 39.347 38.460 -0.080 0.000 1.183 128 Y HN 0.336 nan 8.280 nan 0.000 0.485 129 F N 3.059 123.131 119.950 0.203 0.000 2.371 129 F HA 0.438 4.965 4.527 -0.000 0.000 0.363 129 F C -0.167 175.676 175.800 0.072 0.000 1.122 129 F CA -0.770 57.325 58.000 0.157 0.000 1.129 129 F CB 0.627 39.794 39.000 0.278 0.000 1.173 129 F HN 0.110 nan 8.300 nan 0.000 0.489 130 V N 3.127 123.074 119.914 0.055 0.000 2.547 130 V HA 0.236 4.356 4.120 -0.001 0.000 0.299 130 V C -0.407 175.643 176.094 -0.074 0.000 1.040 130 V CA -0.873 61.406 62.300 -0.035 0.000 0.913 130 V CB 1.955 33.723 31.823 -0.092 0.000 0.992 130 V HN 0.587 nan 8.190 nan 0.000 0.449 131 D N 3.399 123.722 120.400 -0.128 0.000 2.443 131 D HA 0.242 4.882 4.640 -0.001 0.000 0.221 131 D C 0.746 176.976 176.300 -0.116 0.000 1.097 131 D CA -0.408 53.516 54.000 -0.127 0.000 0.865 131 D CB 1.242 41.958 40.800 -0.140 0.000 1.034 131 D HN 0.449 nan 8.370 nan 0.000 0.511 132 K N 1.473 121.832 120.400 -0.068 0.000 2.360 132 K HA -0.106 4.214 4.320 -0.001 0.000 0.201 132 K C 1.553 178.157 176.600 0.007 0.000 1.046 132 K CA 0.961 57.233 56.287 -0.026 0.000 0.945 132 K CB 0.393 32.882 32.500 -0.018 0.000 0.750 132 K HN 0.398 nan 8.250 nan 0.000 0.464 133 Q N -0.334 119.461 119.800 -0.009 0.000 2.398 133 Q HA 0.143 4.483 4.340 -0.001 0.000 0.204 133 Q C 0.453 176.476 176.000 0.037 0.000 0.932 133 Q CA 0.207 56.019 55.803 0.015 0.000 0.916 133 Q CB 0.074 28.812 28.738 0.000 0.000 1.024 133 Q HN 0.195 nan 8.270 nan 0.000 0.504 134 A N 2.239 125.066 122.820 0.012 0.000 2.561 134 A HA 0.192 4.511 4.320 -0.001 0.000 0.234 134 A C 0.500 178.213 177.584 0.214 0.000 1.055 134 A CA 0.211 52.274 52.037 0.043 0.000 0.756 134 A CB 0.114 19.028 19.000 -0.143 0.000 0.986 134 A HN 0.307 nan 8.150 nan 0.000 0.505 135 S N 2.752 118.579 115.700 0.212 0.000 2.578 135 S HA 0.533 5.003 4.470 -0.001 0.000 0.283 135 S C 0.127 174.933 174.600 0.344 0.000 1.195 135 S CA -0.893 57.440 58.200 0.221 0.000 1.050 135 S CB 0.956 64.229 63.200 0.122 0.000 1.012 135 S HN 0.854 nan 8.310 nan 0.000 0.511 136 L N 2.697 124.038 121.223 0.197 0.000 2.578 136 L HA 0.239 4.579 4.340 -0.001 0.000 0.279 136 L C 0.106 177.068 176.870 0.155 0.000 1.227 136 L CA 0.714 55.581 54.840 0.045 0.000 0.900 136 L CB 0.480 42.441 42.059 -0.162 0.000 1.144 136 L HN 1.091 nan 8.230 nan 0.000 0.496 137 S N 3.068 118.924 115.700 0.261 0.000 2.558 137 S HA 0.218 4.687 4.470 -0.001 0.000 0.277 137 S C -1.247 173.521 174.600 0.279 0.000 1.143 137 S CA -1.048 57.282 58.200 0.217 0.000 0.865 137 S CB 1.290 64.619 63.200 0.216 0.000 1.102 137 S HN 0.653 nan 8.310 nan 0.000 0.454 138 D N 1.744 122.241 120.400 0.160 0.000 2.571 138 D HA 0.525 5.165 4.640 -0.001 0.000 0.231 138 D C 0.867 177.306 176.300 0.232 0.000 1.133 138 D CA 2.210 56.305 54.000 0.157 0.000 0.862 138 D CB 0.695 41.543 40.800 0.079 0.000 1.179 138 D HN 1.071 nan 8.370 nan 0.000 0.474 139 G N 0.204 109.170 108.800 0.276 0.000 2.351 139 G HA2 0.252 4.211 3.960 -0.001 0.000 0.279 139 G HA3 0.252 4.211 3.960 -0.001 0.000 0.279 139 G C -1.872 173.201 174.900 0.290 0.000 1.297 139 G CA -0.993 44.247 45.100 0.233 0.000 0.886 139 G HN 0.428 nan 8.290 nan 0.000 0.493 140 L N 0.185 121.493 121.223 0.142 0.000 2.275 140 L HA 0.863 5.203 4.340 -0.001 0.000 0.288 140 L C -1.281 175.605 176.870 0.026 0.000 1.046 140 L CA -0.858 54.066 54.840 0.140 0.000 0.805 140 L CB 0.572 42.689 42.059 0.098 0.000 1.193 140 L HN 0.533 nan 8.230 nan 0.000 0.426 141 W N 4.663 125.971 121.300 0.014 0.000 2.864 141 W HA 0.531 5.191 4.660 -0.000 0.000 0.343 141 W C -1.005 175.490 176.519 -0.040 0.000 1.109 141 W CA -0.755 56.586 57.345 -0.006 0.000 1.192 141 W CB 1.578 31.031 29.460 -0.012 0.000 1.426 141 W HN 0.308 nan 8.180 nan 0.000 0.529 142 L N 4.564 125.891 121.223 0.174 0.000 2.281 142 L HA 0.701 5.041 4.340 -0.001 0.000 0.285 142 L C -0.310 176.633 176.870 0.122 0.000 1.074 142 L CA -0.474 54.395 54.840 0.049 0.000 0.817 142 L CB 0.049 42.083 42.059 -0.042 0.000 1.168 142 L HN 0.289 nan 8.230 nan 0.000 0.434 143 V N 1.439 121.391 119.914 0.063 0.000 3.102 143 V HA 0.723 4.842 4.120 -0.001 0.000 0.312 143 V C -1.305 174.799 176.094 0.016 0.000 1.135 143 V CA -0.759 61.573 62.300 0.054 0.000 1.022 143 V CB 2.045 33.898 31.823 0.050 0.000 1.056 143 V HN 0.772 nan 8.190 nan 0.000 0.436 144 D N 1.637 122.044 120.400 0.012 0.000 2.471 144 D HA 0.504 5.144 4.640 -0.001 0.000 0.245 144 D C -0.937 175.368 176.300 0.008 0.000 1.116 144 D CA -0.337 53.665 54.000 0.003 0.000 0.853 144 D CB 1.292 42.088 40.800 -0.006 0.000 1.123 144 D HN 0.702 nan 8.370 nan 0.000 0.540 145 I N 3.200 123.779 120.570 0.015 0.000 2.382 145 I HA 0.170 4.339 4.170 -0.001 0.000 0.285 145 I C 0.274 176.388 176.117 -0.006 0.000 1.007 145 I CA -0.630 60.681 61.300 0.018 0.000 1.142 145 I CB 1.153 39.187 38.000 0.055 0.000 1.289 145 I HN 0.432 nan 8.210 nan 0.000 0.453 146 E N 4.624 124.816 120.200 -0.014 0.000 2.269 146 E HA -0.287 4.063 4.350 -0.001 0.000 0.223 146 E C 1.136 177.725 176.600 -0.018 0.000 1.244 146 E CA 0.620 57.007 56.400 -0.022 0.000 0.713 146 E CB -1.128 28.550 29.700 -0.036 0.000 1.178 146 E HN 1.202 nan 8.360 nan 0.000 0.370 147 G N -1.242 107.551 108.800 -0.012 0.000 2.268 147 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.240 147 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.240 147 G C 0.426 175.320 174.900 -0.010 0.000 1.010 147 G CA 0.087 45.180 45.100 -0.011 0.000 0.618 147 G HN 1.079 nan 8.290 nan 0.000 0.516 148 A N 1.354 124.169 122.820 -0.009 0.000 2.366 148 A HA 0.666 4.986 4.320 -0.001 0.000 0.272 148 A C 0.294 177.875 177.584 -0.005 0.000 1.135 148 A CA -0.119 51.914 52.037 -0.007 0.000 0.804 148 A CB 0.323 19.320 19.000 -0.005 0.000 1.064 148 A HN 0.549 nan 8.150 nan 0.000 0.499 149 I N 2.330 122.891 120.570 -0.014 0.000 2.392 149 I HA 0.575 4.745 4.170 -0.001 0.000 0.295 149 I C 0.598 176.695 176.117 -0.033 0.000 0.985 149 I CA 0.260 61.544 61.300 -0.025 0.000 1.221 149 I CB 1.067 39.042 38.000 -0.041 0.000 1.366 149 I HN 0.886 nan 8.210 nan 0.000 0.467 150 S N 6.096 121.773 115.700 -0.038 0.000 2.636 150 S HA 0.629 5.099 4.470 -0.001 0.000 0.266 150 S C -1.122 173.435 174.600 -0.072 0.000 1.147 150 S CA -0.935 57.231 58.200 -0.057 0.000 0.815 150 S CB 1.619 64.810 63.200 -0.016 0.000 1.119 150 S HN 0.337 nan 8.310 nan 0.000 0.470 151 I N 1.792 122.294 120.570 -0.114 0.000 2.330 151 I HA 0.534 4.704 4.170 -0.001 0.000 0.289 151 I C -0.105 176.001 176.117 -0.019 0.000 1.001 151 I CA -0.607 60.623 61.300 -0.115 0.000 1.193 151 I CB 1.151 38.942 38.000 -0.348 0.000 1.345 151 I HN 0.478 nan 8.210 nan 0.000 0.461 152 R N 4.053 124.580 120.500 0.046 0.000 2.795 152 R HA 0.428 4.768 4.340 -0.001 0.000 0.275 152 R C -0.928 175.434 176.300 0.103 0.000 0.981 152 R CA -0.989 55.140 56.100 0.049 0.000 0.917 152 R CB 2.544 32.848 30.300 0.006 0.000 1.202 152 R HN 0.539 nan 8.270 nan 0.000 0.469 153 E N 2.126 122.370 120.200 0.074 0.000 2.130 153 E HA 0.283 4.633 4.350 -0.001 0.000 0.284 153 E C -0.832 175.816 176.600 0.079 0.000 1.018 153 E CA -0.288 56.176 56.400 0.107 0.000 0.817 153 E CB 0.643 30.391 29.700 0.081 0.000 1.078 153 E HN 0.308 nan 8.360 nan 0.000 0.396 154 L N 3.994 125.284 121.223 0.112 0.000 2.307 154 L HA 0.503 4.842 4.340 -0.001 0.000 0.284 154 L C -0.376 176.510 176.870 0.027 0.000 1.023 154 L CA -0.679 54.170 54.840 0.015 0.000 0.810 154 L CB 1.983 43.962 42.059 -0.133 0.000 1.231 154 L HN 0.524 nan 8.230 nan 0.000 0.423 155 T N 2.099 116.661 114.554 0.013 0.000 2.879 155 T HA 0.306 4.656 4.350 -0.001 0.000 0.290 155 T C -0.453 174.246 174.700 -0.002 0.000 0.993 155 T CA -0.885 61.217 62.100 0.004 0.000 0.975 155 T CB 1.623 70.474 68.868 -0.028 0.000 0.981 155 T HN 0.374 nan 8.240 nan 0.000 0.439 156 K N 3.075 123.466 120.400 -0.015 0.000 2.298 156 K HA 0.488 4.808 4.320 -0.001 0.000 0.280 156 K C -0.474 176.122 176.600 -0.006 0.000 1.032 156 K CA -0.331 55.944 56.287 -0.020 0.000 0.958 156 K CB 0.811 33.296 32.500 -0.026 0.000 0.978 156 K HN 0.435 nan 8.250 nan 0.000 0.472 157 L N 4.031 125.253 121.223 -0.001 0.000 2.341 157 L HA 0.451 4.791 4.340 -0.001 0.000 0.267 157 L C -2.064 174.807 176.870 0.000 0.000 1.009 157 L CA -2.561 52.282 54.840 0.006 0.000 0.819 157 L CB 1.786 43.858 42.059 0.022 0.000 1.323 157 L HN 0.478 nan 8.230 nan 0.000 0.425 158 P HA 0.021 nan 4.420 nan 0.000 0.264 158 P C 0.478 177.778 177.300 -0.000 0.000 1.183 158 P CA 0.564 63.664 63.100 -0.000 0.000 0.763 158 P CB 0.806 32.507 31.700 0.001 0.000 0.807 159 G N 2.942 111.740 108.800 -0.003 0.000 2.167 159 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.194 159 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.194 159 G C 0.443 175.339 174.900 -0.008 0.000 1.027 159 G CA -0.296 44.802 45.100 -0.004 0.000 0.717 159 G HN 0.575 nan 8.290 nan 0.000 0.501 160 R N -1.605 118.887 120.500 -0.012 0.000 3.516 160 R HA -0.149 4.190 4.340 -0.001 0.000 0.271 160 R C 0.769 177.056 176.300 -0.021 0.000 1.098 160 R CA 1.805 57.893 56.100 -0.020 0.000 0.732 160 R CB -1.392 28.897 30.300 -0.020 0.000 1.152 160 R HN 0.680 nan 8.270 nan 0.000 0.455 161 K N 0.217 120.608 120.400 -0.015 0.000 2.210 161 K HA 0.629 4.949 4.320 -0.001 0.000 0.236 161 K C 0.481 177.071 176.600 -0.017 0.000 1.016 161 K CA -0.761 55.520 56.287 -0.010 0.000 0.913 161 K CB 1.306 33.809 32.500 0.005 0.000 1.141 161 K HN -0.018 nan 8.250 nan 0.000 0.462 162 L N 0.730 121.944 121.223 -0.015 0.000 2.422 162 L HA 0.278 4.617 4.340 -0.001 0.000 0.264 162 L C -0.519 176.342 176.870 -0.016 0.000 0.984 162 L CA -0.867 53.956 54.840 -0.028 0.000 0.819 162 L CB 2.106 44.123 42.059 -0.071 0.000 1.330 162 L HN 0.565 nan 8.230 nan 0.000 0.410 163 H N 2.889 121.896 119.070 -0.105 0.000 2.504 163 H HA 0.482 5.038 4.556 -0.000 0.000 0.322 163 H C -1.619 173.573 175.328 -0.227 0.000 1.055 163 H CA -0.394 55.572 56.048 -0.136 0.000 1.231 163 H CB 1.776 31.484 29.762 -0.090 0.000 1.417 163 H HN 0.239 nan 8.280 nan 0.000 0.472 164 V N 5.317 124.885 119.914 -0.577 0.000 2.334 164 V HA 0.534 4.653 4.120 -0.001 0.000 0.281 164 V C 0.309 176.046 176.094 -0.595 0.000 1.016 164 V CA -0.509 61.426 62.300 -0.608 0.000 0.832 164 V CB 0.618 31.834 31.823 -1.011 0.000 0.999 164 V HN 0.912 nan 8.190 nan 0.000 0.439 165 A N 3.292 126.001 122.820 -0.185 0.000 2.309 165 A HA 0.973 5.292 4.320 -0.001 0.000 0.317 165 A C 1.084 178.644 177.584 -0.039 0.000 1.134 165 A CA 0.130 52.126 52.037 -0.069 0.000 0.866 165 A CB 1.507 20.556 19.000 0.082 0.000 1.329 165 A HN 1.740 nan 8.150 nan 0.000 0.477 166 G N -1.487 107.316 108.800 0.005 0.000 2.391 166 G HA2 0.125 4.085 3.960 -0.001 0.000 0.204 166 G HA3 0.125 4.085 3.960 -0.001 0.000 0.204 166 G C 0.866 175.787 174.900 0.035 0.000 1.012 166 G CA 0.356 45.472 45.100 0.026 0.000 0.651 166 G HN 1.857 nan 8.290 nan 0.000 0.494 167 G N -0.269 108.556 108.800 0.041 0.000 2.557 167 G HA2 0.497 4.457 3.960 -0.001 0.000 0.292 167 G HA3 0.497 4.457 3.960 -0.001 0.000 0.292 167 G C 0.872 175.811 174.900 0.065 0.000 1.237 167 G CA 0.344 45.486 45.100 0.070 0.000 0.978 167 G HN 0.120 nan 8.290 nan 0.000 0.498 168 K N -1.249 119.190 120.400 0.064 0.000 2.209 168 K HA -0.046 4.274 4.320 -0.001 0.000 0.204 168 K C 0.951 177.587 176.600 0.060 0.000 1.048 168 K CA 0.687 57.005 56.287 0.053 0.000 0.940 168 K CB -0.420 32.105 32.500 0.042 0.000 0.729 168 K HN 0.480 nan 8.250 nan 0.000 0.451 169 V N 0.352 120.318 119.914 0.087 0.000 2.612 169 V HA 0.446 4.566 4.120 -0.001 0.000 0.301 169 V C -2.821 173.355 176.094 0.137 0.000 1.059 169 V CA -2.131 60.225 62.300 0.093 0.000 0.886 169 V CB 2.407 34.278 31.823 0.081 0.000 1.007 169 V HN -0.083 nan 8.190 nan 0.000 0.426 170 P HA 0.498 nan 4.420 nan 0.000 0.272 170 P C -0.983 176.302 177.300 -0.026 0.000 1.230 170 P CA 0.147 63.189 63.100 -0.097 0.000 0.788 170 P CB 0.790 32.431 31.700 -0.099 0.000 0.949 171 F N -2.573 117.214 119.950 -0.272 0.000 2.779 171 F HA 0.644 5.170 4.527 -0.000 0.000 0.316 171 F C -0.927 174.706 175.800 -0.279 0.000 1.164 171 F CA -1.174 56.694 58.000 -0.220 0.000 0.924 171 F CB 1.216 40.142 39.000 -0.123 0.000 1.348 171 F HN 0.192 nan 8.300 nan 0.000 0.467 172 E N 0.375 120.643 120.200 0.112 0.000 2.299 172 E HA 0.716 5.065 4.350 -0.001 0.000 0.265 172 E C -1.270 175.421 176.600 0.152 0.000 0.911 172 E CA -0.902 55.521 56.400 0.038 0.000 0.789 172 E CB 2.637 32.346 29.700 0.015 0.000 1.246 172 E HN 1.003 nan 8.360 nan 0.000 0.427 173 C N -1.372 117.982 119.300 0.089 0.000 3.249 173 C HA 0.766 5.225 4.460 -0.001 0.000 0.350 173 C C 0.321 175.328 174.990 0.030 0.000 1.431 173 C CA -0.909 58.157 59.018 0.079 0.000 1.209 173 C CB 0.141 27.963 27.740 0.137 0.000 1.546 173 C HN 0.844 nan 8.230 nan 0.000 0.450 174 G N -0.169 108.640 108.800 0.015 0.000 2.476 174 G HA2 0.511 4.471 3.960 -0.001 0.000 0.269 174 G HA3 0.511 4.471 3.960 -0.001 0.000 0.269 174 G C 0.504 175.393 174.900 -0.019 0.000 1.195 174 G CA 0.047 45.144 45.100 -0.005 0.000 0.843 174 G HN 1.756 nan 8.290 nan 0.000 0.545 175 I N -0.943 119.604 120.570 -0.038 0.000 2.700 175 I HA -0.065 4.104 4.170 -0.001 0.000 0.261 175 I C 1.039 177.122 176.117 -0.057 0.000 1.219 175 I CA 1.453 62.714 61.300 -0.065 0.000 1.463 175 I CB 0.135 38.084 38.000 -0.085 0.000 1.092 175 I HN 0.263 nan 8.210 nan 0.000 0.452 176 D N 0.758 121.136 120.400 -0.037 0.000 2.349 176 D HA -0.041 4.599 4.640 -0.001 0.000 0.215 176 D C 1.111 177.397 176.300 -0.023 0.000 1.016 176 D CA 0.552 54.534 54.000 -0.031 0.000 0.870 176 D CB -0.148 40.638 40.800 -0.024 0.000 0.917 176 D HN 0.510 nan 8.370 nan 0.000 0.524 177 D N 0.361 120.751 120.400 -0.017 0.000 2.349 177 D HA 0.078 4.718 4.640 -0.001 0.000 0.215 177 D C 1.080 177.377 176.300 -0.005 0.000 1.016 177 D CA 0.105 54.101 54.000 -0.008 0.000 0.870 177 D CB 1.255 42.057 40.800 0.004 0.000 0.917 177 D HN 0.357 nan 8.370 nan 0.000 0.524 178 I N -2.009 118.551 120.570 -0.016 0.000 2.828 178 I HA 0.425 4.595 4.170 -0.001 0.000 0.302 178 I C -1.303 174.791 176.117 -0.039 0.000 1.101 178 I CA -0.972 60.318 61.300 -0.017 0.000 1.031 178 I CB 2.932 40.923 38.000 -0.014 0.000 1.231 178 I HN -0.432 nan 8.210 nan 0.000 0.427 179 K N 3.791 124.174 120.400 -0.028 0.000 2.274 179 K HA 0.469 4.789 4.320 -0.001 0.000 0.262 179 K C -0.703 175.884 176.600 -0.022 0.000 0.961 179 K CA -0.517 55.753 56.287 -0.028 0.000 0.833 179 K CB 1.474 33.966 32.500 -0.013 0.000 1.102 179 K HN 0.809 nan 8.250 nan 0.000 0.436 180 T N 1.840 116.373 114.554 -0.034 0.000 2.799 180 T HA 0.306 4.655 4.350 -0.001 0.000 0.286 180 T C 0.960 175.746 174.700 0.142 0.000 0.973 180 T CA -0.784 61.338 62.100 0.036 0.000 1.035 180 T CB 0.652 69.435 68.868 -0.143 0.000 0.932 180 T HN 0.559 nan 8.240 nan 0.000 0.469 181 L N 2.250 123.579 121.223 0.178 0.000 2.513 181 L HA 0.509 4.848 4.340 -0.001 0.000 0.222 181 L C 1.354 178.297 176.870 0.122 0.000 1.096 181 L CA -0.053 54.846 54.840 0.098 0.000 0.857 181 L CB -0.260 41.800 42.059 0.001 0.000 1.026 181 L HN 1.062 nan 8.230 nan 0.000 0.469 182 G N 0.110 109.061 108.800 0.251 0.000 2.347 182 G HA2 0.173 4.133 3.960 -0.001 0.000 0.303 182 G HA3 0.173 4.133 3.960 -0.001 0.000 0.303 182 G C -1.834 172.775 174.900 -0.484 0.000 1.481 182 G CA -0.893 44.194 45.100 -0.020 0.000 0.914 182 G HN -0.078 nan 8.290 nan 0.000 0.638 183 R N -0.047 119.890 120.500 -0.939 0.000 2.407 183 R HA 0.644 4.984 4.340 -0.001 0.000 0.303 183 R C -0.026 175.982 176.300 -0.486 0.000 0.981 183 R CA -0.602 54.777 56.100 -1.203 0.000 0.905 183 R CB 1.549 31.060 30.300 -1.315 0.000 1.099 183 R HN 0.391 nan 8.270 nan 0.000 0.459 184 V N 5.743 125.463 119.914 -0.324 0.000 2.521 184 V HA -0.006 4.114 4.120 -0.001 0.000 0.286 184 V C 1.177 177.253 176.094 -0.030 0.000 1.034 184 V CA 0.145 62.411 62.300 -0.057 0.000 1.045 184 V CB 1.318 33.192 31.823 0.086 0.000 0.974 184 V HN 0.806 nan 8.190 nan 0.000 0.480 185 V N 2.042 122.002 119.914 0.076 0.000 3.621 185 V HA 0.706 4.826 4.120 -0.001 0.000 0.263 185 V C 0.669 176.886 176.094 0.204 0.000 1.272 185 V CA 0.890 63.258 62.300 0.113 0.000 1.080 185 V CB 0.183 32.089 31.823 0.139 0.000 0.816 185 V HN 0.941 nan 8.190 nan 0.000 0.451 186 G N -0.778 108.195 108.800 0.288 0.000 2.601 186 G HA2 0.592 4.551 3.960 -0.001 0.000 0.291 186 G HA3 0.592 4.551 3.960 -0.001 0.000 0.291 186 G C -1.913 173.201 174.900 0.356 0.000 1.456 186 G CA -0.133 45.144 45.100 0.295 0.000 0.804 186 G HN 0.417 nan 8.290 nan 0.000 0.499 187 V N 0.276 120.333 119.914 0.238 0.000 2.971 187 V HA 0.668 4.788 4.120 -0.001 0.000 0.309 187 V C -1.435 174.784 176.094 0.207 0.000 1.130 187 V CA -0.862 61.507 62.300 0.115 0.000 0.964 187 V CB 2.006 33.716 31.823 -0.188 0.000 1.029 187 V HN 0.929 nan 8.190 nan 0.000 0.427 188 Y N 2.145 122.509 120.300 0.107 0.000 2.409 188 Y HA 0.785 5.335 4.550 -0.000 0.000 0.343 188 Y C -0.156 175.758 175.900 0.023 0.000 0.973 188 Y CA -0.166 58.012 58.100 0.130 0.000 1.064 188 Y CB 2.196 40.829 38.460 0.289 0.000 1.207 188 Y HN 0.694 nan 8.280 nan 0.000 0.452 189 S N 4.135 119.208 115.700 -1.046 0.000 2.569 189 S HA 0.348 4.817 4.470 -0.001 0.000 0.280 189 S C -0.388 173.683 174.600 -0.881 0.000 1.111 189 S CA -1.001 56.740 58.200 -0.765 0.000 0.887 189 S CB 2.066 65.058 63.200 -0.348 0.000 1.095 189 S HN 0.850 nan 8.310 nan 0.000 0.476 190 E N 0.130 120.061 120.200 -0.448 0.000 2.372 190 E HA 0.087 4.437 4.350 -0.001 0.000 0.201 190 E C 0.394 176.925 176.600 -0.115 0.000 0.938 190 E CA 0.166 56.447 56.400 -0.198 0.000 0.944 190 E CB 0.606 30.300 29.700 -0.010 0.000 0.937 190 E HN 0.537 nan 8.360 nan 0.000 0.495 191 V N 1.538 121.383 119.914 -0.114 0.000 2.353 191 V HA 0.244 4.364 4.120 -0.001 0.000 0.264 191 V C -0.131 175.923 176.094 -0.067 0.000 1.049 191 V CA -0.972 61.290 62.300 -0.064 0.000 0.896 191 V CB 0.262 32.063 31.823 -0.035 0.000 1.025 191 V HN 0.082 nan 8.190 nan 0.000 0.475 192 N N 0.000 118.669 118.700 -0.051 0.000 1.763 192 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 192 N CA 0.000 53.024 53.050 -0.044 0.000 0.885 192 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667