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 1fak_1_L DATA FIRST_RESID 36 DATA SEQUENCE RTKLFWISYS DGDQcASSPc QNGGScKDQL QSYIcFcLPA FEGRNcETHK DATA SEQUENCE DDQLIcVNEN GGcEQYcSDH TGTKRScRcH EGYSLLADGV ScTPTVEYPC DATA SEQUENCE GKIPILEK 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.357 176.300 0.095 0.000 0.893 36 R CA 0.000 56.139 56.100 0.065 0.000 0.921 36 R CB 0.000 30.319 30.300 0.032 0.000 0.687 37 T N 1.583 116.200 114.554 0.106 0.000 2.951 37 T HA -0.018 4.332 4.350 0.000 0.000 0.268 37 T C 1.572 176.456 174.700 0.308 0.000 1.073 37 T CA 1.754 63.938 62.100 0.141 0.000 1.134 37 T CB 0.099 69.038 68.868 0.120 0.000 0.884 37 T HN 0.145 nan 8.240 nan 0.000 0.479 38 K N 0.169 120.745 120.400 0.293 0.000 2.097 38 K HA 0.011 4.331 4.320 0.000 0.000 0.205 38 K C 2.018 178.752 176.600 0.222 0.000 1.050 38 K CA 0.741 57.204 56.287 0.294 0.000 0.938 38 K CB -0.172 32.437 32.500 0.182 0.000 0.718 38 K HN 0.154 nan 8.250 nan 0.000 0.442 39 L N 0.656 121.975 121.223 0.159 0.000 2.093 39 L HA -0.083 4.257 4.340 0.000 0.000 0.208 39 L C 1.885 178.810 176.870 0.092 0.000 1.085 39 L CA 1.437 56.342 54.840 0.108 0.000 0.755 39 L CB -0.967 41.142 42.059 0.083 0.000 0.904 39 L HN 0.197 nan 8.230 nan 0.000 0.435 40 F N -1.092 118.837 119.950 -0.035 0.000 2.075 40 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 40 F C 2.160 177.900 175.800 -0.099 0.000 1.113 40 F CA 1.583 59.489 58.000 -0.157 0.000 1.218 40 F CB -0.673 38.097 39.000 -0.383 0.000 0.984 40 F HN 0.055 nan 8.300 nan 0.000 0.472 41 W N 0.548 121.826 121.300 -0.036 0.000 2.358 41 W HA -0.139 4.521 4.660 -0.000 0.000 0.303 41 W C 2.380 178.855 176.519 -0.074 0.000 1.208 41 W CA 1.029 58.331 57.345 -0.071 0.000 1.274 41 W CB -0.465 29.046 29.460 0.085 0.000 1.138 41 W HN 0.009 nan 8.180 nan 0.000 0.515 42 I N -0.387 120.299 120.570 0.193 0.000 2.118 42 I HA -0.400 3.770 4.170 0.000 0.000 0.241 42 I C 2.605 178.737 176.117 0.025 0.000 1.070 42 I CA 1.575 62.937 61.300 0.103 0.000 1.327 42 I CB -0.988 37.056 38.000 0.073 0.000 1.034 42 I HN -0.144 nan 8.210 nan 0.000 0.405 43 S N -0.567 115.100 115.700 -0.055 0.000 2.359 43 S HA -0.271 4.199 4.470 0.000 0.000 0.224 43 S C 2.067 176.554 174.600 -0.188 0.000 1.035 43 S CA 1.508 59.631 58.200 -0.129 0.000 1.018 43 S CB -0.446 62.650 63.200 -0.173 0.000 0.876 43 S HN 0.468 nan 8.310 nan 0.000 0.448 44 Y N 2.438 122.479 120.300 -0.431 0.000 2.165 44 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 44 Y C 2.278 178.131 175.900 -0.078 0.000 1.155 44 Y CA 1.797 59.682 58.100 -0.357 0.000 1.164 44 Y CB -0.339 37.864 38.460 -0.429 0.000 0.978 44 Y HN 0.358 nan 8.280 nan 0.000 0.513 45 S N -0.750 114.961 115.700 0.019 0.000 2.622 45 S HA 0.141 4.611 4.470 0.000 0.000 0.236 45 S C -0.268 174.312 174.600 -0.034 0.000 0.956 45 S CA -0.248 57.957 58.200 0.007 0.000 0.971 45 S CB -0.275 63.007 63.200 0.136 0.000 0.782 45 S HN 0.408 nan 8.310 nan 0.000 0.468 46 D N 0.677 121.034 120.400 -0.072 0.000 2.217 46 D HA 0.662 5.302 4.640 0.000 0.000 0.248 46 D C 0.585 176.846 176.300 -0.066 0.000 1.008 46 D CA -0.235 53.737 54.000 -0.047 0.000 0.914 46 D CB 1.418 42.198 40.800 -0.034 0.000 1.182 46 D HN 0.209 nan 8.370 nan 0.000 0.451 47 G N 0.438 109.215 108.800 -0.038 0.000 2.671 47 G HA2 0.296 4.256 3.960 0.000 0.000 0.275 47 G HA3 0.296 4.256 3.960 0.000 0.000 0.275 47 G C -0.822 174.066 174.900 -0.020 0.000 1.368 47 G CA -0.507 44.571 45.100 -0.037 0.000 1.044 47 G HN 0.526 nan 8.290 nan 0.000 0.543 48 D N -0.802 119.588 120.400 -0.017 0.000 2.456 48 D HA 0.280 4.920 4.640 0.000 0.000 0.219 48 D C 1.142 177.443 176.300 0.002 0.000 1.126 48 D CA -0.375 53.621 54.000 -0.005 0.000 0.890 48 D CB 1.307 42.096 40.800 -0.018 0.000 1.025 48 D HN 0.136 nan 8.370 nan 0.000 0.511 49 Q N 1.627 121.450 119.800 0.039 0.000 2.508 49 Q HA -0.020 4.320 4.340 0.000 0.000 0.214 49 Q C 1.413 177.378 176.000 -0.058 0.000 0.979 49 Q CA 0.688 56.526 55.803 0.059 0.000 0.911 49 Q CB -0.061 28.799 28.738 0.204 0.000 0.969 49 Q HN 0.549 nan 8.270 nan 0.000 0.504 50 c N -0.674 117.888 118.600 -0.063 0.000 2.618 50 c HA 0.254 4.824 4.570 0.000 0.000 0.264 50 c C 2.396 176.412 174.090 -0.123 0.000 1.334 50 c CA 0.014 56.255 56.329 -0.146 0.000 1.731 50 c CB -1.126 41.345 42.510 -0.064 0.000 1.852 50 c HN 0.614 nan 8.230 nan 0.000 0.566 51 A N 1.324 124.093 122.820 -0.084 0.000 1.986 51 A HA -0.203 4.117 4.320 0.000 0.000 0.220 51 A C 2.259 179.796 177.584 -0.079 0.000 1.171 51 A CA 2.311 54.309 52.037 -0.066 0.000 0.640 51 A CB -0.668 18.305 19.000 -0.045 0.000 0.811 51 A HN 0.677 nan 8.150 nan 0.000 0.451 52 S N -1.076 114.559 115.700 -0.107 0.000 2.603 52 S HA 0.139 4.609 4.470 0.000 0.000 0.220 52 S C 0.599 175.120 174.600 -0.132 0.000 0.967 52 S CA 0.826 58.961 58.200 -0.109 0.000 0.920 52 S CB -0.794 62.342 63.200 -0.106 0.000 0.773 52 S HN 0.769 nan 8.310 nan 0.000 0.529 53 S N 2.694 118.304 115.700 -0.150 0.000 3.405 53 S HA -0.058 4.413 4.470 0.000 0.000 0.373 53 S C -1.397 173.110 174.600 -0.156 0.000 0.939 53 S CA 0.666 58.782 58.200 -0.139 0.000 1.295 53 S CB -0.988 62.158 63.200 -0.089 0.000 0.919 53 S HN 0.673 nan 8.310 nan 0.000 0.535 54 P HA 0.114 nan 4.420 nan 0.000 0.221 54 P C 0.173 177.408 177.300 -0.108 0.000 1.155 54 P CA 0.293 63.261 63.100 -0.220 0.000 0.812 54 P CB -0.170 31.248 31.700 -0.469 0.000 0.801 55 c N 2.755 121.298 118.600 -0.094 0.000 2.663 55 c HA 0.156 4.726 4.570 0.000 0.000 0.398 55 c C 1.012 175.064 174.090 -0.063 0.000 1.356 55 c CA -0.484 55.830 56.329 -0.025 0.000 1.629 55 c CB -2.021 40.503 42.510 0.022 0.000 2.402 55 c HN 0.331 nan 8.230 nan 0.000 0.598 56 Q N 1.959 121.715 119.800 -0.074 0.000 2.237 56 Q HA 0.266 4.606 4.340 0.000 0.000 0.219 56 Q C 0.513 176.353 176.000 -0.268 0.000 0.999 56 Q CA -0.706 55.017 55.803 -0.133 0.000 0.959 56 Q CB 0.343 29.023 28.738 -0.098 0.000 1.173 56 Q HN 0.653 nan 8.270 nan 0.000 0.527 57 N N -0.177 118.310 118.700 -0.356 0.000 2.716 57 N HA -0.243 4.497 4.740 0.000 0.000 0.250 57 N C 0.370 175.581 175.510 -0.497 0.000 1.033 57 N CA 1.228 53.914 53.050 -0.608 0.000 0.727 57 N CB -1.132 36.514 38.487 -1.401 0.000 0.950 57 N HN 1.044 nan 8.380 nan 0.000 0.541 58 G N -2.630 106.020 108.800 -0.250 0.000 2.176 58 G HA2 -0.189 3.771 3.960 0.000 0.000 0.232 58 G HA3 -0.189 3.771 3.960 0.000 0.000 0.232 58 G C 0.525 175.374 174.900 -0.085 0.000 0.986 58 G CA 0.509 45.523 45.100 -0.143 0.000 0.643 58 G HN 0.834 nan 8.290 nan 0.000 0.522 59 G N -0.100 108.642 108.800 -0.097 0.000 2.594 59 G HA2 0.496 4.456 3.960 0.000 0.000 0.243 59 G HA3 0.496 4.456 3.960 0.000 0.000 0.243 59 G C 0.010 174.920 174.900 0.018 0.000 1.229 59 G CA 0.841 45.933 45.100 -0.014 0.000 0.843 59 G HN 0.887 nan 8.290 nan 0.000 0.578 60 S N -0.484 115.271 115.700 0.092 0.000 2.552 60 S HA 0.304 4.774 4.470 0.000 0.000 0.314 60 S C -0.270 174.448 174.600 0.198 0.000 1.099 60 S CA -0.545 57.708 58.200 0.088 0.000 1.070 60 S CB 1.236 64.445 63.200 0.015 0.000 0.998 60 S HN 0.790 nan 8.310 nan 0.000 0.474 61 c N 3.920 122.592 118.600 0.120 0.000 2.527 61 c HA 0.681 5.251 4.570 0.000 0.000 0.396 61 c C 0.030 174.219 174.090 0.165 0.000 1.289 61 c CA -0.264 56.155 56.329 0.151 0.000 2.047 61 c CB -0.304 42.203 42.510 -0.005 0.000 2.568 61 c HN 0.891 nan 8.230 nan 0.000 0.573 62 K N 3.965 124.519 120.400 0.256 0.000 2.545 62 K HA 0.371 4.691 4.320 0.000 0.000 0.252 62 K C -0.798 175.923 176.600 0.201 0.000 0.948 62 K CA -0.213 56.208 56.287 0.224 0.000 0.827 62 K CB 0.896 33.620 32.500 0.373 0.000 1.128 62 K HN 0.800 nan 8.250 nan 0.000 0.429 63 D N 2.534 123.014 120.400 0.133 0.000 2.414 63 D HA 0.088 4.728 4.640 0.000 0.000 0.242 63 D C -0.463 175.897 176.300 0.099 0.000 1.129 63 D CA 0.582 54.656 54.000 0.123 0.000 0.885 63 D CB 0.734 41.575 40.800 0.069 0.000 1.198 63 D HN 0.347 nan 8.370 nan 0.000 0.437 64 Q N 1.416 121.270 119.800 0.090 0.000 2.668 64 Q HA 0.323 4.663 4.340 0.000 0.000 0.298 64 Q C -0.970 175.049 176.000 0.031 0.000 1.071 64 Q CA -1.154 54.677 55.803 0.048 0.000 0.789 64 Q CB 1.019 29.772 28.738 0.024 0.000 1.497 64 Q HN 0.509 nan 8.270 nan 0.000 0.460 65 L N 2.119 123.350 121.223 0.013 0.000 2.530 65 L HA 0.022 4.362 4.340 0.000 0.000 0.273 65 L C -0.001 176.873 176.870 0.007 0.000 1.141 65 L CA 1.050 55.893 54.840 0.005 0.000 0.905 65 L CB -0.545 41.513 42.059 -0.000 0.000 1.202 65 L HN 0.606 nan 8.230 nan 0.000 0.473 66 Q N 2.879 122.688 119.800 0.015 0.000 2.434 66 Q HA -0.244 4.096 4.340 0.000 0.000 0.299 66 Q C -0.147 175.869 176.000 0.026 0.000 1.286 66 Q CA 0.921 56.738 55.803 0.022 0.000 0.872 66 Q CB -1.866 26.880 28.738 0.013 0.000 1.193 66 Q HN 0.949 nan 8.270 nan 0.000 0.466 67 S N -2.221 113.506 115.700 0.044 0.000 2.663 67 S HA 0.734 5.204 4.470 0.000 0.000 0.264 67 S C -1.214 173.443 174.600 0.096 0.000 1.112 67 S CA -0.749 57.460 58.200 0.015 0.000 0.823 67 S CB 1.081 64.220 63.200 -0.101 0.000 1.111 67 S HN 0.562 nan 8.310 nan 0.000 0.476 68 Y N -0.705 119.597 120.300 0.003 0.000 2.715 68 Y HA 0.902 5.452 4.550 0.000 0.000 0.331 68 Y C -1.017 174.886 175.900 0.006 0.000 1.197 68 Y CA -1.689 56.420 58.100 0.015 0.000 1.079 68 Y CB 0.765 39.236 38.460 0.019 0.000 1.298 68 Y HN 0.982 nan 8.280 nan 0.000 0.477 69 I N -0.810 119.861 120.570 0.168 0.000 2.647 69 I HA 0.734 4.904 4.170 0.000 0.000 0.295 69 I C -1.433 174.807 176.117 0.206 0.000 1.078 69 I CA -0.950 60.367 61.300 0.028 0.000 1.048 69 I CB 2.088 40.013 38.000 -0.124 0.000 1.239 69 I HN 0.657 nan 8.210 nan 0.000 0.421 70 c N 5.166 123.838 118.600 0.119 0.000 2.281 70 c HA 0.583 5.153 4.570 0.000 0.000 0.325 70 c C -0.321 173.793 174.090 0.041 0.000 1.282 70 c CA -0.265 56.166 56.329 0.170 0.000 1.640 70 c CB 0.089 42.701 42.510 0.170 0.000 2.288 70 c HN 0.560 nan 8.230 nan 0.000 0.507 71 F N 2.511 122.491 119.950 0.051 0.000 2.391 71 F HA 0.435 4.962 4.527 0.000 0.000 0.359 71 F C 0.753 176.575 175.800 0.036 0.000 1.122 71 F CA -0.207 57.816 58.000 0.038 0.000 1.120 71 F CB 0.595 39.612 39.000 0.029 0.000 1.142 71 F HN 0.531 nan 8.300 nan 0.000 0.483 72 c N 3.681 122.387 118.600 0.176 0.000 2.401 72 c HA 0.575 5.145 4.570 0.000 0.000 0.356 72 c C 0.405 174.594 174.090 0.166 0.000 1.192 72 c CA -1.360 55.058 56.329 0.149 0.000 2.028 72 c CB 1.316 43.916 42.510 0.150 0.000 2.344 72 c HN 0.630 nan 8.230 nan 0.000 0.525 73 L N 1.970 123.303 121.223 0.185 0.000 2.452 73 L HA 0.174 4.514 4.340 0.000 0.000 0.267 73 L C -1.250 175.756 176.870 0.226 0.000 1.188 73 L CA -0.888 54.078 54.840 0.209 0.000 0.821 73 L CB 0.625 42.836 42.059 0.253 0.000 1.102 73 L HN 0.489 nan 8.230 nan 0.000 0.470 74 P HA -0.185 nan 4.420 nan 0.000 0.219 74 P C 0.589 177.875 177.300 -0.022 0.000 1.144 74 P CA 1.095 64.229 63.100 0.056 0.000 0.806 74 P CB 0.251 31.970 31.700 0.032 0.000 0.771 75 A N -2.768 119.980 122.820 -0.120 0.000 2.345 75 A HA 0.293 4.613 4.320 0.000 0.000 0.225 75 A C 0.107 177.163 177.584 -0.881 0.000 1.243 75 A CA 0.084 51.838 52.037 -0.472 0.000 0.875 75 A CB -0.514 18.142 19.000 -0.574 0.000 0.929 75 A HN 0.047 nan 8.150 nan 0.000 0.502 76 F N -0.593 119.339 119.950 -0.029 0.000 2.599 76 F HA 0.584 5.111 4.527 -0.000 0.000 0.311 76 F C 0.167 175.965 175.800 -0.004 0.000 1.076 76 F CA -0.882 57.100 58.000 -0.031 0.000 0.937 76 F CB 1.625 40.585 39.000 -0.066 0.000 1.282 76 F HN 0.345 nan 8.300 nan 0.000 0.460 77 E N 0.065 120.395 120.200 0.217 0.000 2.442 77 E HA 0.813 5.163 4.350 0.000 0.000 0.271 77 E C -0.619 176.052 176.600 0.119 0.000 1.002 77 E CA -1.367 55.106 56.400 0.122 0.000 0.864 77 E CB 2.176 31.914 29.700 0.064 0.000 1.573 77 E HN 1.137 nan 8.360 nan 0.000 0.456 78 G N 0.077 108.918 108.800 0.069 0.000 2.619 78 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 78 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 78 G C 0.114 175.041 174.900 0.045 0.000 1.256 78 G CA -0.006 45.130 45.100 0.059 0.000 0.826 78 G HN 0.743 nan 8.290 nan 0.000 0.619 79 R N 0.217 120.736 120.500 0.033 0.000 2.103 79 R HA -0.100 4.240 4.340 0.000 0.000 0.242 79 R C 1.858 178.213 176.300 0.092 0.000 1.142 79 R CA 2.462 58.575 56.100 0.021 0.000 0.960 79 R CB -0.288 30.020 30.300 0.014 0.000 0.858 79 R HN 0.627 nan 8.270 nan 0.000 0.439 80 N N -1.626 117.136 118.700 0.104 0.000 2.205 80 N HA 0.130 4.870 4.740 0.000 0.000 0.201 80 N C -0.445 175.103 175.510 0.064 0.000 1.128 80 N CA 0.214 53.333 53.050 0.114 0.000 0.867 80 N CB 0.771 39.319 38.487 0.101 0.000 0.996 80 N HN 0.208 nan 8.380 nan 0.000 0.503 81 c N 1.754 120.396 118.600 0.069 0.000 4.465 81 c HA -0.110 4.460 4.570 0.000 0.000 0.274 81 c C 2.024 176.156 174.090 0.071 0.000 1.337 81 c CA 0.674 57.042 56.329 0.065 0.000 1.822 81 c CB -2.128 40.374 42.510 -0.013 0.000 1.357 81 c HN 0.628 nan 8.230 nan 0.000 0.753 82 E N 0.520 120.781 120.200 0.103 0.000 2.338 82 E HA -0.075 4.275 4.350 0.000 0.000 0.197 82 E C 0.360 177.133 176.600 0.289 0.000 1.007 82 E CA 1.130 57.619 56.400 0.149 0.000 0.849 82 E CB -0.301 29.468 29.700 0.115 0.000 0.774 82 E HN 0.708 nan 8.360 nan 0.000 0.506 83 T N 2.180 116.901 114.554 0.277 0.000 2.767 83 T HA 0.277 4.627 4.350 0.000 0.000 0.288 83 T C -0.895 174.017 174.700 0.354 0.000 0.963 83 T CA -0.499 61.776 62.100 0.291 0.000 1.019 83 T CB 0.535 69.494 68.868 0.152 0.000 0.923 83 T HN 0.128 nan 8.240 nan 0.000 0.468 84 H N 2.266 121.406 119.070 0.116 0.000 2.761 84 H HA 0.261 4.817 4.556 0.000 0.000 0.284 84 H C 1.152 176.412 175.328 -0.113 0.000 1.105 84 H CA -0.682 55.327 56.048 -0.065 0.000 1.352 84 H CB 0.622 30.389 29.762 0.008 0.000 1.423 84 H HN 0.563 nan 8.280 nan 0.000 0.464 85 K N 1.638 121.976 120.400 -0.103 0.000 2.442 85 K HA -0.122 4.198 4.320 0.000 0.000 0.199 85 K C 0.333 176.895 176.600 -0.063 0.000 1.044 85 K CA 1.171 57.409 56.287 -0.081 0.000 0.941 85 K CB 0.294 32.719 32.500 -0.125 0.000 0.759 85 K HN 0.640 nan 8.250 nan 0.000 0.472 86 D N 0.639 121.000 120.400 -0.064 0.000 2.333 86 D HA -0.059 4.581 4.640 0.000 0.000 0.208 86 D C 0.299 176.596 176.300 -0.005 0.000 0.984 86 D CA 0.687 54.664 54.000 -0.038 0.000 0.873 86 D CB 0.183 40.960 40.800 -0.039 0.000 0.935 86 D HN 0.121 nan 8.370 nan 0.000 0.521 87 D N 1.160 121.566 120.400 0.009 0.000 2.738 87 D HA 0.043 4.683 4.640 0.000 0.000 0.246 87 D C 0.690 176.986 176.300 -0.007 0.000 1.270 87 D CA 0.131 54.127 54.000 -0.006 0.000 0.833 87 D CB 0.268 41.047 40.800 -0.035 0.000 1.040 87 D HN 0.306 nan 8.370 nan 0.000 0.487 88 Q N 0.019 119.817 119.800 -0.005 0.000 2.139 88 Q HA 0.146 4.486 4.340 0.000 0.000 0.301 88 Q C 0.206 176.202 176.000 -0.006 0.000 0.874 88 Q CA -0.418 55.382 55.803 -0.005 0.000 1.116 88 Q CB 0.246 28.984 28.738 -0.001 0.000 1.278 88 Q HN 0.075 nan 8.270 nan 0.000 0.426 89 L N 2.968 124.188 121.223 -0.005 0.000 2.400 89 L HA 0.245 4.585 4.340 0.000 0.000 0.262 89 L C -0.345 176.522 176.870 -0.004 0.000 1.309 89 L CA 0.007 54.845 54.840 -0.003 0.000 1.186 89 L CB -0.297 41.763 42.059 0.000 0.000 1.375 89 L HN 0.338 nan 8.230 nan 0.000 0.433 90 I N -1.868 118.697 120.570 -0.009 0.000 3.002 90 I HA 0.346 4.516 4.170 0.000 0.000 0.310 90 I C 0.931 177.038 176.117 -0.017 0.000 1.087 90 I CA -1.063 60.228 61.300 -0.015 0.000 1.017 90 I CB 1.521 39.511 38.000 -0.016 0.000 1.226 90 I HN 0.088 nan 8.210 nan 0.000 0.443 91 c N 1.212 119.796 118.600 -0.027 0.000 2.419 91 c HA -0.093 4.477 4.570 0.000 0.000 0.281 91 c C 2.517 176.597 174.090 -0.016 0.000 1.336 91 c CA 0.777 57.092 56.329 -0.023 0.000 1.770 91 c CB -1.263 41.225 42.510 -0.037 0.000 1.929 91 c HN 0.769 nan 8.230 nan 0.000 0.509 92 V N -0.336 119.568 119.914 -0.017 0.000 3.573 92 V HA 0.131 4.251 4.120 0.000 0.000 0.270 92 V C 0.524 176.613 176.094 -0.008 0.000 1.221 92 V CA 1.228 63.521 62.300 -0.012 0.000 1.163 92 V CB -0.826 30.988 31.823 -0.014 0.000 0.847 92 V HN 0.491 nan 8.190 nan 0.000 0.468 93 N N 2.266 120.962 118.700 -0.008 0.000 2.678 93 N HA 0.174 4.914 4.740 0.000 0.000 0.231 93 N C 0.076 175.583 175.510 -0.005 0.000 1.038 93 N CA -0.098 52.949 53.050 -0.006 0.000 0.932 93 N CB -0.253 38.230 38.487 -0.007 0.000 1.176 93 N HN 0.390 nan 8.380 nan 0.000 0.511 94 E N 2.012 122.209 120.200 -0.004 0.000 2.228 94 E HA -0.330 4.020 4.350 0.000 0.000 0.213 94 E C -0.088 176.511 176.600 -0.002 0.000 1.282 94 E CA 0.445 56.843 56.400 -0.003 0.000 0.707 94 E CB -1.562 28.135 29.700 -0.005 0.000 1.150 94 E HN 0.811 nan 8.360 nan 0.000 0.362 95 N N -0.846 117.854 118.700 0.000 0.000 2.681 95 N HA -0.296 4.444 4.740 0.000 0.000 0.250 95 N C 0.792 176.305 175.510 0.004 0.000 1.133 95 N CA 2.522 55.576 53.050 0.006 0.000 0.732 95 N CB -1.039 37.455 38.487 0.011 0.000 1.107 95 N HN 0.882 nan 8.380 nan 0.000 0.559 96 G N -2.008 106.791 108.800 -0.001 0.000 2.166 96 G HA2 -0.071 3.889 3.960 0.000 0.000 0.260 96 G HA3 -0.071 3.889 3.960 0.000 0.000 0.260 96 G C 1.458 176.359 174.900 0.001 0.000 0.986 96 G CA 1.042 46.141 45.100 -0.002 0.000 0.683 96 G HN 1.721 nan 8.290 nan 0.000 0.527 97 G N -2.350 106.450 108.800 -0.000 0.000 2.143 97 G HA2 -0.162 3.798 3.960 0.000 0.000 0.249 97 G HA3 -0.162 3.798 3.960 0.000 0.000 0.249 97 G C 0.665 175.564 174.900 -0.001 0.000 0.981 97 G CA 0.677 45.776 45.100 -0.002 0.000 0.665 97 G HN 1.593 nan 8.290 nan 0.000 0.528 98 c N 0.030 118.631 118.600 0.002 0.000 2.605 98 c HA 0.498 5.069 4.570 0.000 0.000 0.404 98 c C 1.899 175.980 174.090 -0.016 0.000 1.284 98 c CA 0.280 56.609 56.329 -0.000 0.000 2.199 98 c CB 1.287 43.807 42.510 0.016 0.000 2.647 98 c HN 0.632 nan 8.230 nan 0.000 0.604 99 E N 0.263 120.441 120.200 -0.035 0.000 2.076 99 E HA -0.106 4.244 4.350 0.000 0.000 0.190 99 E C 1.424 177.962 176.600 -0.104 0.000 0.979 99 E CA 1.253 57.615 56.400 -0.062 0.000 0.807 99 E CB 0.247 29.903 29.700 -0.074 0.000 0.761 99 E HN 0.756 nan 8.360 nan 0.000 0.454 100 Q N -1.192 118.525 119.800 -0.137 0.000 2.653 100 Q HA 0.152 4.492 4.340 0.000 0.000 0.212 100 Q C -0.376 175.612 176.000 -0.019 0.000 0.951 100 Q CA -0.504 55.155 55.803 -0.240 0.000 0.535 100 Q CB 0.230 28.636 28.738 -0.553 0.000 3.737 100 Q HN 0.081 nan 8.270 nan 0.000 0.401 101 Y N 0.132 120.415 120.300 -0.028 0.000 2.301 101 Y HA 0.350 4.900 4.550 0.000 0.000 0.325 101 Y C -0.177 175.711 175.900 -0.020 0.000 1.203 101 Y CA -1.854 56.233 58.100 -0.021 0.000 1.255 101 Y CB 1.018 39.470 38.460 -0.013 0.000 1.232 101 Y HN 0.304 nan 8.280 nan 0.000 0.501 102 c N 2.150 120.832 118.600 0.138 0.000 2.396 102 c HA 0.761 5.331 4.570 0.000 0.000 0.321 102 c C -0.714 173.361 174.090 -0.025 0.000 1.233 102 c CA -0.419 55.935 56.329 0.042 0.000 1.440 102 c CB -0.066 42.454 42.510 0.017 0.000 2.110 102 c HN 0.823 nan 8.230 nan 0.000 0.473 103 S N 4.613 120.265 115.700 -0.079 0.000 2.596 103 S HA 0.390 4.860 4.470 0.000 0.000 0.318 103 S C -0.896 173.425 174.600 -0.466 0.000 1.097 103 S CA -0.497 57.559 58.200 -0.240 0.000 1.080 103 S CB 0.963 64.029 63.200 -0.225 0.000 0.991 103 S HN 0.785 nan 8.310 nan 0.000 0.471 104 D N 2.311 122.484 120.400 -0.378 0.000 2.339 104 D HA 0.290 4.930 4.640 0.000 0.000 0.245 104 D C -0.273 175.730 176.300 -0.496 0.000 1.115 104 D CA 0.278 54.095 54.000 -0.305 0.000 0.917 104 D CB 0.505 41.219 40.800 -0.143 0.000 1.192 104 D HN 0.508 nan 8.370 nan 0.000 0.428 105 H N -0.133 118.937 119.070 -0.000 0.000 3.017 105 H HA 0.175 4.732 4.556 0.000 0.000 0.340 105 H C -0.309 175.018 175.328 -0.002 0.000 1.014 105 H CA -0.519 55.528 56.048 -0.001 0.000 1.341 105 H CB 1.192 30.955 29.762 0.001 0.000 1.739 105 H HN 0.208 nan 8.280 nan 0.000 0.506 106 T N -0.762 113.861 114.554 0.115 0.000 2.930 106 T HA 0.304 4.654 4.350 0.000 0.000 0.306 106 T C 1.470 176.203 174.700 0.055 0.000 1.045 106 T CA 0.322 62.459 62.100 0.062 0.000 1.134 106 T CB 0.806 69.696 68.868 0.036 0.000 0.961 106 T HN 0.875 nan 8.240 nan 0.000 0.545 107 G N 1.009 109.831 108.800 0.036 0.000 2.175 107 G HA2 -0.237 3.723 3.960 0.000 0.000 0.265 107 G HA3 -0.237 3.723 3.960 0.000 0.000 0.265 107 G C 0.265 175.181 174.900 0.026 0.000 0.979 107 G CA 0.599 45.713 45.100 0.023 0.000 0.663 107 G HN 1.170 nan 8.290 nan 0.000 0.533 108 T N -1.547 113.036 114.554 0.048 0.000 2.754 108 T HA 0.547 4.897 4.350 0.000 0.000 0.296 108 T C -0.313 174.434 174.700 0.079 0.000 1.205 108 T CA -0.166 61.964 62.100 0.050 0.000 1.009 108 T CB 1.349 70.231 68.868 0.024 0.000 1.368 108 T HN 0.372 nan 8.240 nan 0.000 0.509 109 K N 0.921 121.365 120.400 0.073 0.000 2.258 109 K HA 0.395 4.715 4.320 0.000 0.000 0.264 109 K C 0.260 176.953 176.600 0.154 0.000 1.007 109 K CA -0.547 55.788 56.287 0.081 0.000 0.941 109 K CB 0.451 32.985 32.500 0.056 0.000 0.966 109 K HN 0.518 nan 8.250 nan 0.000 0.480 110 R N 0.829 121.387 120.500 0.098 0.000 2.641 110 R HA 0.144 4.484 4.340 0.000 0.000 0.269 110 R C -0.778 175.600 176.300 0.129 0.000 1.074 110 R CA -0.250 55.893 56.100 0.072 0.000 1.133 110 R CB 0.667 30.965 30.300 -0.003 0.000 1.029 110 R HN 0.503 nan 8.270 nan 0.000 0.488 111 S N 0.769 116.543 115.700 0.124 0.000 2.578 111 S HA 0.654 5.124 4.470 0.000 0.000 0.301 111 S C -0.444 174.206 174.600 0.085 0.000 1.091 111 S CA -0.980 57.322 58.200 0.169 0.000 1.032 111 S CB 1.063 64.464 63.200 0.336 0.000 1.064 111 S HN 0.669 nan 8.310 nan 0.000 0.508 112 c N 1.464 120.111 118.600 0.079 0.000 2.435 112 c HA 0.909 5.479 4.570 0.000 0.000 0.333 112 c C 0.452 174.586 174.090 0.073 0.000 1.202 112 c CA -0.606 55.760 56.329 0.062 0.000 1.830 112 c CB 1.129 43.662 42.510 0.037 0.000 2.326 112 c HN 1.054 nan 8.230 nan 0.000 0.507 113 R N -0.026 120.522 120.500 0.079 0.000 2.752 113 R HA 0.744 5.084 4.340 0.000 0.000 0.271 113 R C -1.598 174.702 176.300 -0.001 0.000 1.026 113 R CA -0.207 55.945 56.100 0.086 0.000 0.901 113 R CB 1.441 31.845 30.300 0.173 0.000 1.243 113 R HN 0.846 nan 8.270 nan 0.000 0.463 114 c N -0.517 118.070 118.600 -0.021 0.000 2.913 114 c HA 0.530 5.100 4.570 0.000 0.000 0.322 114 c C -0.270 173.732 174.090 -0.147 0.000 1.292 114 c CA -0.777 55.440 56.329 -0.186 0.000 1.649 114 c CB 1.608 44.103 42.510 -0.026 0.000 2.139 114 c HN 0.686 nan 8.230 nan 0.000 0.475 115 H N 0.892 119.735 119.070 -0.377 0.000 2.597 115 H HA 0.164 4.720 4.556 0.000 0.000 0.370 115 H C 0.126 175.540 175.328 0.143 0.000 1.281 115 H CA 0.364 56.372 56.048 -0.066 0.000 1.422 115 H CB 0.714 30.412 29.762 -0.106 0.000 1.524 115 H HN 0.785 nan 8.280 nan 0.000 0.607 116 E N 0.199 120.529 120.200 0.216 0.000 2.452 116 E HA 0.047 4.397 4.350 0.000 0.000 0.261 116 E C 0.507 177.320 176.600 0.355 0.000 0.987 116 E CA 0.908 57.444 56.400 0.226 0.000 0.926 116 E CB -0.050 29.727 29.700 0.129 0.000 0.934 116 E HN 0.876 nan 8.360 nan 0.000 0.452 117 G N 3.129 112.032 108.800 0.172 0.000 2.157 117 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 117 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 117 G C -0.705 174.086 174.900 -0.183 0.000 0.979 117 G CA 0.406 45.515 45.100 0.016 0.000 0.650 117 G HN 0.512 nan 8.290 nan 0.000 0.529 118 Y N -0.274 120.049 120.300 0.038 0.000 2.553 118 Y HA 0.708 5.258 4.550 0.000 0.000 0.347 118 Y C 0.166 176.069 175.900 0.005 0.000 1.019 118 Y CA -0.712 57.393 58.100 0.009 0.000 1.032 118 Y CB 2.396 40.852 38.460 -0.007 0.000 1.284 118 Y HN 0.120 nan 8.280 nan 0.000 0.466 119 S N 2.032 117.830 115.700 0.164 0.000 2.538 119 S HA 0.473 4.943 4.470 0.000 0.000 0.288 119 S C -1.382 173.266 174.600 0.079 0.000 1.108 119 S CA -0.614 57.641 58.200 0.092 0.000 0.971 119 S CB 1.311 64.540 63.200 0.048 0.000 1.041 119 S HN 0.543 nan 8.310 nan 0.000 0.483 120 L N 4.431 125.688 121.223 0.056 0.000 2.453 120 L HA 0.385 4.725 4.340 0.000 0.000 0.272 120 L C -0.591 176.298 176.870 0.032 0.000 1.182 120 L CA 0.359 55.222 54.840 0.038 0.000 0.858 120 L CB 0.144 42.224 42.059 0.034 0.000 1.120 120 L HN 0.576 nan 8.230 nan 0.000 0.474 121 L N 4.492 125.730 121.223 0.026 0.000 2.454 121 L HA 0.369 4.709 4.340 0.000 0.000 0.256 121 L C 1.657 178.537 176.870 0.016 0.000 1.136 121 L CA -0.199 54.653 54.840 0.020 0.000 0.804 121 L CB 0.764 42.834 42.059 0.018 0.000 1.181 121 L HN 0.846 nan 8.230 nan 0.000 0.469 122 A N 0.824 123.652 122.820 0.013 0.000 1.986 122 A HA -0.251 4.069 4.320 0.000 0.000 0.220 122 A C 1.695 179.285 177.584 0.011 0.000 1.171 122 A CA 2.032 54.076 52.037 0.011 0.000 0.640 122 A CB -0.746 18.259 19.000 0.009 0.000 0.811 122 A HN 0.965 nan 8.150 nan 0.000 0.451 123 D N -1.512 118.894 120.400 0.010 0.000 2.264 123 D HA 0.125 4.765 4.640 0.000 0.000 0.208 123 D C 1.342 177.649 176.300 0.012 0.000 0.966 123 D CA 1.193 55.198 54.000 0.009 0.000 0.864 123 D CB -1.046 39.758 40.800 0.007 0.000 0.933 123 D HN 1.013 nan 8.370 nan 0.000 0.499 124 G N -0.324 108.484 108.800 0.014 0.000 2.160 124 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 124 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 124 G C 0.895 175.805 174.900 0.018 0.000 1.008 124 G CA 1.377 46.488 45.100 0.019 0.000 0.724 124 G HN 1.059 nan 8.290 nan 0.000 0.514 125 V N -4.870 115.050 119.914 0.011 0.000 3.368 125 V HA 0.539 4.659 4.120 0.000 0.000 0.255 125 V C 1.063 177.154 176.094 -0.005 0.000 1.466 125 V CA 1.148 63.451 62.300 0.005 0.000 1.095 125 V CB 0.422 32.247 31.823 0.004 0.000 0.899 125 V HN 0.413 nan 8.190 nan 0.000 0.440 126 S N 0.483 116.182 115.700 -0.001 0.000 2.616 126 S HA 0.644 5.114 4.470 0.000 0.000 0.277 126 S C -0.296 174.306 174.600 0.004 0.000 1.234 126 S CA -0.184 58.014 58.200 -0.004 0.000 1.028 126 S CB 1.463 64.666 63.200 0.005 0.000 0.988 126 S HN 0.630 nan 8.310 nan 0.000 0.522 127 c N 1.443 120.046 118.600 0.005 0.000 2.507 127 c HA 0.844 5.414 4.570 0.000 0.000 0.319 127 c C 0.486 174.660 174.090 0.140 0.000 1.208 127 c CA -0.630 55.731 56.329 0.054 0.000 1.619 127 c CB 1.315 43.794 42.510 -0.052 0.000 2.230 127 c HN 0.837 nan 8.230 nan 0.000 0.492 128 T N 3.646 118.313 114.554 0.188 0.000 2.881 128 T HA 0.556 4.906 4.350 0.000 0.000 0.290 128 T C -2.904 171.841 174.700 0.075 0.000 1.000 128 T CA -1.204 60.977 62.100 0.134 0.000 0.978 128 T CB 1.386 70.283 68.868 0.049 0.000 0.997 128 T HN 0.440 nan 8.240 nan 0.000 0.443 129 P HA 0.170 nan 4.420 nan 0.000 0.268 129 P C 0.631 177.786 177.300 -0.242 0.000 1.205 129 P CA -0.035 62.789 63.100 -0.458 0.000 0.771 129 P CB 0.464 31.875 31.700 -0.481 0.000 0.858 130 T N -1.544 112.866 114.554 -0.241 0.000 3.054 130 T HA 0.341 4.691 4.350 0.000 0.000 0.255 130 T C 0.457 175.078 174.700 -0.132 0.000 1.035 130 T CA -0.163 61.858 62.100 -0.133 0.000 0.941 130 T CB -0.553 68.273 68.868 -0.069 0.000 1.026 130 T HN 0.323 nan 8.240 nan 0.000 0.533 131 V N -2.357 117.447 119.914 -0.184 0.000 3.078 131 V HA 0.587 4.707 4.120 0.000 0.000 0.311 131 V C 1.101 177.082 176.094 -0.189 0.000 1.138 131 V CA -1.032 61.182 62.300 -0.144 0.000 1.007 131 V CB 2.074 33.843 31.823 -0.090 0.000 1.045 131 V HN 0.146 nan 8.190 nan 0.000 0.432 132 E N 0.763 120.831 120.200 -0.220 0.000 2.110 132 E HA -0.114 4.236 4.350 0.000 0.000 0.193 132 E C -0.109 176.178 176.600 -0.522 0.000 0.988 132 E CA 1.531 57.674 56.400 -0.428 0.000 0.804 132 E CB 0.034 29.365 29.700 -0.616 0.000 0.745 132 E HN 0.779 nan 8.360 nan 0.000 0.458 133 Y N 1.403 121.663 120.300 -0.067 0.000 2.553 133 Y HA 0.322 4.872 4.550 0.000 0.000 0.369 133 Y C -2.150 173.708 175.900 -0.070 0.000 0.964 133 Y CA -2.919 55.147 58.100 -0.057 0.000 1.156 133 Y CB 0.473 38.914 38.460 -0.031 0.000 1.218 133 Y HN 0.065 nan 8.280 nan 0.000 0.630 134 P HA 0.066 nan 4.420 nan 0.000 0.271 134 P C 0.308 177.637 177.300 0.048 0.000 1.218 134 P CA -0.205 62.832 63.100 -0.105 0.000 0.780 134 P CB 1.175 32.611 31.700 -0.439 0.000 0.901 135 C N 0.469 119.822 119.300 0.089 0.000 2.641 135 C HA 0.418 4.878 4.460 0.000 0.000 0.412 135 C C 1.645 176.679 174.990 0.073 0.000 1.312 135 C CA 0.377 59.426 59.018 0.052 0.000 1.838 135 C CB -1.424 26.279 27.740 -0.062 0.000 2.682 135 C HN 1.008 nan 8.230 nan 0.000 0.627 136 G N 2.454 111.268 108.800 0.024 0.000 2.321 136 G HA2 -0.188 3.772 3.960 0.000 0.000 0.287 136 G HA3 -0.188 3.772 3.960 0.000 0.000 0.287 136 G C -0.186 174.744 174.900 0.049 0.000 1.018 136 G CA 0.595 45.704 45.100 0.015 0.000 0.855 136 G HN 0.943 nan 8.290 nan 0.000 0.507 137 K N -0.063 120.381 120.400 0.073 0.000 2.292 137 K HA 0.545 4.865 4.320 0.000 0.000 0.257 137 K C 0.167 176.805 176.600 0.063 0.000 0.940 137 K CA -0.985 55.346 56.287 0.074 0.000 0.811 137 K CB 1.946 34.498 32.500 0.086 0.000 1.120 137 K HN 0.200 nan 8.250 nan 0.000 0.428 138 I N 5.293 125.892 120.570 0.048 0.000 2.287 138 I HA 0.106 4.276 4.170 0.000 0.000 0.290 138 I C -1.376 174.773 176.117 0.054 0.000 1.069 138 I CA -2.138 59.188 61.300 0.042 0.000 1.237 138 I CB 0.987 39.002 38.000 0.025 0.000 1.418 138 I HN 0.243 nan 8.210 nan 0.000 0.481 139 P HA -0.261 nan 4.420 nan 0.000 0.217 139 P C 1.669 179.006 177.300 0.061 0.000 1.158 139 P CA 1.760 64.921 63.100 0.102 0.000 0.887 139 P CB 0.020 31.840 31.700 0.200 0.000 0.792 140 I N -3.201 117.397 120.570 0.046 0.000 2.091 140 I HA -0.255 3.915 4.170 0.000 0.000 0.239 140 I C 2.354 178.485 176.117 0.024 0.000 1.061 140 I CA 1.942 63.260 61.300 0.030 0.000 1.317 140 I CB -1.672 36.340 38.000 0.021 0.000 1.031 140 I HN -0.175 nan 8.210 nan 0.000 0.401 141 L N 0.286 121.523 121.223 0.022 0.000 2.079 141 L HA -0.155 4.185 4.340 0.000 0.000 0.210 141 L C 2.888 179.768 176.870 0.017 0.000 1.081 141 L CA 1.442 56.292 54.840 0.017 0.000 0.752 141 L CB -1.036 41.032 42.059 0.016 0.000 0.896 141 L HN 0.386 nan 8.230 nan 0.000 0.433 142 E N 0.600 120.813 120.200 0.021 0.000 2.077 142 E HA -0.155 4.195 4.350 0.000 0.000 0.193 142 E C 1.138 177.745 176.600 0.011 0.000 0.989 142 E CA 0.943 57.353 56.400 0.017 0.000 0.800 142 E CB 0.016 29.729 29.700 0.021 0.000 0.746 142 E HN 0.371 nan 8.360 nan 0.000 0.452 143 K N 0.000 120.408 120.400 0.013 0.000 2.780 143 K HA 0.000 4.320 4.320 0.000 0.000 0.191 143 K CA 0.000 56.293 56.287 0.010 0.000 0.838 143 K CB 0.000 32.510 32.500 0.016 0.000 1.064 143 K HN 0.000 nan 8.250 nan 0.000 0.543