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 3cfa_1_G DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDXL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGGWEPSCE ILYEVDGVLC GQSLMALKCP DATA SEQUENCE GGRHLNCRLH TTYRSKKPAS ALKMPEFHFE DHRIEVKEVQ KGKHYEQYEA DATA SEQUENCE AVARYXDAAP SKLGHH 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.685 174.600 0.142 0.000 1.055 66 S CA 0.000 58.219 58.200 0.032 0.000 1.107 66 S CB 0.000 63.324 63.200 0.207 0.000 0.593 67 K N 0.735 121.122 120.400 -0.021 0.000 2.525 67 K HA 0.101 4.422 4.320 0.001 0.000 0.192 67 K C 1.401 177.829 176.600 -0.287 0.000 1.029 67 K CA 0.548 56.553 56.287 -0.470 0.000 1.029 67 K CB -0.308 31.298 32.500 -1.491 0.000 0.814 67 K HN 0.521 nan 8.250 nan 0.000 0.503 68 T N 0.482 115.107 114.554 0.118 0.000 2.995 68 T HA 0.015 4.365 4.350 0.001 0.000 0.269 68 T C 0.335 174.895 174.700 -0.233 0.000 1.091 68 T CA 0.611 62.739 62.100 0.047 0.000 1.128 68 T CB -0.130 68.780 68.868 0.070 0.000 0.891 68 T HN 0.051 nan 8.240 nan 0.000 0.492 69 F N 1.920 121.937 119.950 0.112 0.000 2.395 69 F HA 0.515 5.042 4.527 0.001 0.000 0.347 69 F C -0.075 175.727 175.800 0.002 0.000 1.157 69 F CA -0.913 57.127 58.000 0.067 0.000 1.272 69 F CB -0.163 38.869 39.000 0.054 0.000 1.607 69 F HN -0.044 nan 8.300 nan 0.000 0.571 70 I N 1.562 122.203 120.570 0.118 0.000 2.569 70 I HA 0.262 4.432 4.170 0.001 0.000 0.290 70 I C -0.437 175.691 176.117 0.018 0.000 1.088 70 I CA -1.097 60.197 61.300 -0.011 0.000 1.047 70 I CB 2.472 40.395 38.000 -0.128 0.000 1.237 70 I HN 0.163 nan 8.210 nan 0.000 0.421 71 K N 5.723 126.079 120.400 -0.074 0.000 2.284 71 K HA 0.320 4.640 4.320 0.001 0.000 0.287 71 K C -1.501 175.014 176.600 -0.142 0.000 1.081 71 K CA -0.210 56.058 56.287 -0.032 0.000 0.910 71 K CB 0.387 32.870 32.500 -0.029 0.000 1.088 71 K HN 0.374 nan 8.250 nan 0.000 0.478 72 Y N 3.459 123.727 120.300 -0.055 0.000 2.327 72 Y HA 0.207 4.757 4.550 0.001 0.000 0.336 72 Y C 0.478 176.324 175.900 -0.091 0.000 1.035 72 Y CA -0.460 57.580 58.100 -0.099 0.000 1.165 72 Y CB 1.313 39.703 38.460 -0.115 0.000 1.181 72 Y HN 0.356 nan 8.280 nan 0.000 0.494 73 V N -0.883 119.024 119.914 -0.013 0.000 3.166 73 V HA 0.630 4.751 4.120 0.001 0.000 0.317 73 V C 0.449 176.523 176.094 -0.033 0.000 1.136 73 V CA -0.913 61.379 62.300 -0.013 0.000 1.035 73 V CB 1.554 33.363 31.823 -0.023 0.000 1.110 73 V HN 0.809 nan 8.190 nan 0.000 0.450 74 S N 0.581 116.292 115.700 0.020 0.000 3.476 74 S HA -0.141 4.330 4.470 0.001 0.000 0.309 74 S C 1.329 175.980 174.600 0.085 0.000 1.222 74 S CA 1.639 59.887 58.200 0.079 0.000 0.922 74 S CB -1.684 61.609 63.200 0.154 0.000 1.023 74 S HN 2.839 nan 8.310 nan 0.000 0.591 75 G N 0.046 108.867 108.800 0.036 0.000 2.198 75 G HA2 -0.302 3.658 3.960 0.001 0.000 0.260 75 G HA3 -0.302 3.658 3.960 0.001 0.000 0.260 75 G C -0.038 174.855 174.900 -0.013 0.000 1.025 75 G CA 0.278 45.393 45.100 0.025 0.000 0.769 75 G HN 0.781 nan 8.290 nan 0.000 0.507 76 I N 2.297 122.817 120.570 -0.084 0.000 2.471 76 I HA 0.235 4.405 4.170 0.001 0.000 0.286 76 I C -1.185 174.797 176.117 -0.225 0.000 1.079 76 I CA -2.021 59.171 61.300 -0.179 0.000 1.398 76 I CB 0.848 38.646 38.000 -0.337 0.000 1.403 76 I HN -0.029 nan 8.210 nan 0.000 0.530 77 P HA -0.008 nan 4.420 nan 0.000 0.269 77 P C -0.837 176.127 177.300 -0.560 0.000 1.209 77 P CA -0.146 62.773 63.100 -0.302 0.000 0.776 77 P CB 0.754 32.351 31.700 -0.171 0.000 0.876 78 D N 1.854 121.865 120.400 -0.649 0.000 2.467 78 D HA 0.023 4.664 4.640 0.001 0.000 0.220 78 D C 0.773 176.800 176.300 -0.455 0.000 1.103 78 D CA -0.617 52.844 54.000 -0.897 0.000 0.886 78 D CB -0.048 40.302 40.800 -0.749 0.000 1.025 78 D HN 0.267 nan 8.370 nan 0.000 0.514 79 Y N 3.783 123.715 120.300 -0.614 0.000 2.207 79 Y HA -0.240 4.310 4.550 0.001 0.000 0.287 79 Y C 1.040 176.500 175.900 -0.732 0.000 1.156 79 Y CA 1.764 59.453 58.100 -0.685 0.000 1.182 79 Y CB -0.094 37.821 38.460 -0.910 0.000 0.979 79 Y HN 0.340 nan 8.280 nan 0.000 0.521 80 F N -0.267 119.470 119.950 -0.356 0.000 2.179 80 F HA -0.002 4.525 4.527 0.001 0.000 0.292 80 F C 2.270 177.905 175.800 -0.275 0.000 1.089 80 F CA 1.233 58.890 58.000 -0.572 0.000 1.295 80 F CB -0.677 37.973 39.000 -0.583 0.000 1.041 80 F HN -0.226 nan 8.300 nan 0.000 0.487 81 K N 0.206 120.658 120.400 0.086 0.000 2.148 81 K HA -0.168 4.153 4.320 0.001 0.000 0.204 81 K C 1.970 178.631 176.600 0.102 0.000 1.050 81 K CA 1.194 57.612 56.287 0.218 0.000 0.942 81 K CB -0.328 32.242 32.500 0.116 0.000 0.724 81 K HN 0.371 nan 8.250 nan 0.000 0.446 82 Q N 0.154 119.890 119.800 -0.105 0.000 2.226 82 Q HA -0.090 4.251 4.340 0.001 0.000 0.204 82 Q C 1.819 177.715 176.000 -0.173 0.000 0.975 82 Q CA 1.141 56.860 55.803 -0.140 0.000 0.866 82 Q CB 0.078 28.685 28.738 -0.218 0.000 0.915 82 Q HN 0.178 nan 8.270 nan 0.000 0.440 83 S N 0.057 115.574 115.700 -0.305 0.000 2.481 83 S HA -0.009 4.461 4.470 0.001 0.000 0.231 83 S C 0.145 174.571 174.600 -0.291 0.000 0.996 83 S CA 0.300 58.288 58.200 -0.354 0.000 0.942 83 S CB -0.022 62.932 63.200 -0.411 0.000 0.768 83 S HN 0.159 nan 8.310 nan 0.000 0.520 84 F N 2.259 122.227 119.950 0.030 0.000 2.418 84 F HA 0.268 4.795 4.527 0.001 0.000 0.341 84 F C -1.041 174.759 175.800 0.000 0.000 1.120 84 F CA -2.250 55.767 58.000 0.029 0.000 1.232 84 F CB 0.138 39.159 39.000 0.035 0.000 1.175 84 F HN -0.068 nan 8.300 nan 0.000 0.569 85 P HA -0.051 nan 4.420 nan 0.000 0.231 85 P C 0.628 178.048 177.300 0.199 0.000 1.168 85 P CA 0.975 64.217 63.100 0.237 0.000 0.779 85 P CB 0.244 32.015 31.700 0.119 0.000 0.844 86 E N 0.244 120.492 120.200 0.080 0.000 2.153 86 E HA 0.130 4.481 4.350 0.001 0.000 0.194 86 E C 1.396 177.988 176.600 -0.014 0.000 0.988 86 E CA 1.155 57.570 56.400 0.024 0.000 0.811 86 E CB -0.724 28.969 29.700 -0.012 0.000 0.746 86 E HN 0.323 nan 8.360 nan 0.000 0.466 87 G N -0.292 108.424 108.800 -0.139 0.000 2.615 87 G HA2 -0.095 3.865 3.960 0.001 0.000 0.218 87 G HA3 -0.095 3.865 3.960 0.001 0.000 0.218 87 G C -0.420 174.398 174.900 -0.135 0.000 1.339 87 G CA -0.398 44.518 45.100 -0.306 0.000 0.884 87 G HN 0.365 nan 8.290 nan 0.000 0.559 88 F N -2.384 117.480 119.950 -0.144 0.000 2.745 88 F HA 0.904 5.432 4.527 0.001 0.000 0.316 88 F C 0.043 175.868 175.800 0.041 0.000 1.155 88 F CA -0.281 57.698 58.000 -0.035 0.000 0.937 88 F CB 1.379 40.391 39.000 0.020 0.000 1.361 88 F HN 1.312 nan 8.300 nan 0.000 0.472 89 T N -1.325 113.420 114.554 0.317 0.000 2.916 89 T HA 0.744 5.094 4.350 0.001 0.000 0.292 89 T C -1.461 173.466 174.700 0.378 0.000 1.064 89 T CA -0.622 61.542 62.100 0.107 0.000 1.011 89 T CB 2.251 71.116 68.868 -0.005 0.000 1.152 89 T HN 1.263 nan 8.240 nan 0.000 0.510 90 W N 0.957 122.295 121.300 0.064 0.000 3.031 90 W HA 0.753 5.413 4.660 0.001 0.000 0.337 90 W C -1.404 175.053 176.519 -0.104 0.000 1.187 90 W CA -1.052 56.315 57.345 0.038 0.000 1.166 90 W CB 1.235 30.778 29.460 0.139 0.000 1.437 90 W HN 1.044 nan 8.180 nan 0.000 0.551 91 E N 2.083 122.489 120.200 0.343 0.000 2.331 91 E HA 0.746 5.097 4.350 0.001 0.000 0.275 91 E C -1.667 175.095 176.600 0.269 0.000 0.895 91 E CA -1.135 55.426 56.400 0.269 0.000 0.753 91 E CB 3.482 33.300 29.700 0.196 0.000 1.216 91 E HN 0.573 nan 8.360 nan 0.000 0.434 92 R N 1.297 121.968 120.500 0.286 0.000 2.604 92 R HA 0.384 4.724 4.340 0.001 0.000 0.270 92 R C -1.650 174.759 176.300 0.182 0.000 1.052 92 R CA -0.396 55.817 56.100 0.189 0.000 0.902 92 R CB 2.657 33.059 30.300 0.169 0.000 1.233 92 R HN 0.668 nan 8.270 nan 0.000 0.455 93 T N 2.327 116.974 114.554 0.156 0.000 2.809 93 T HA 0.335 4.686 4.350 0.001 0.000 0.284 93 T C -0.870 173.967 174.700 0.228 0.000 0.992 93 T CA -0.364 61.847 62.100 0.184 0.000 0.957 93 T CB 1.688 70.632 68.868 0.127 0.000 0.942 93 T HN 0.440 nan 8.240 nan 0.000 0.439 94 T N 3.420 118.105 114.554 0.218 0.000 2.749 94 T HA 0.511 4.861 4.350 0.001 0.000 0.287 94 T C 0.425 175.211 174.700 0.143 0.000 0.970 94 T CA -0.700 61.477 62.100 0.129 0.000 0.980 94 T CB 0.706 69.613 68.868 0.066 0.000 0.924 94 T HN 0.700 nan 8.240 nan 0.000 0.456 95 T N 1.723 116.295 114.554 0.031 0.000 2.758 95 T HA 0.558 4.908 4.350 0.001 0.000 0.285 95 T C -0.597 173.968 174.700 -0.225 0.000 0.981 95 T CA -0.717 61.301 62.100 -0.136 0.000 0.965 95 T CB 0.150 68.997 68.868 -0.035 0.000 0.927 95 T HN 0.414 nan 8.240 nan 0.000 0.448 96 Y N 1.845 121.968 120.300 -0.296 0.000 2.320 96 Y HA 0.249 4.799 4.550 0.001 0.000 0.324 96 Y C 1.926 177.728 175.900 -0.163 0.000 1.190 96 Y CA -0.878 57.141 58.100 -0.135 0.000 1.215 96 Y CB 1.401 39.821 38.460 -0.067 0.000 1.221 96 Y HN 0.840 nan 8.280 nan 0.000 0.486 97 E N -0.166 120.072 120.200 0.064 0.000 2.338 97 E HA -0.197 4.153 4.350 0.001 0.000 0.197 97 E C 0.283 176.893 176.600 0.018 0.000 1.007 97 E CA 1.467 57.880 56.400 0.022 0.000 0.849 97 E CB -0.101 29.623 29.700 0.040 0.000 0.774 97 E HN 0.745 nan 8.360 nan 0.000 0.506 98 D N -0.486 119.940 120.400 0.043 0.000 2.342 98 D HA 0.136 4.776 4.640 0.001 0.000 0.221 98 D C 1.230 177.505 176.300 -0.042 0.000 1.101 98 D CA 0.324 54.334 54.000 0.017 0.000 0.837 98 D CB 0.591 41.420 40.800 0.049 0.000 0.938 98 D HN 0.331 nan 8.370 nan 0.000 0.508 99 G N -0.856 107.868 108.800 -0.126 0.000 2.201 99 G HA2 -0.137 3.824 3.960 0.001 0.000 0.212 99 G HA3 -0.137 3.824 3.960 0.001 0.000 0.212 99 G C 0.670 175.323 174.900 -0.412 0.000 0.994 99 G CA -0.177 44.796 45.100 -0.211 0.000 0.644 99 G HN 0.747 nan 8.290 nan 0.000 0.508 100 G N -0.221 108.265 108.800 -0.525 0.000 2.527 100 G HA2 0.546 4.507 3.960 0.001 0.000 0.248 100 G HA3 0.546 4.507 3.960 0.001 0.000 0.248 100 G C -0.607 173.732 174.900 -0.936 0.000 1.231 100 G CA -0.226 44.223 45.100 -1.085 0.000 0.838 100 G HN 0.388 nan 8.290 nan 0.000 0.570 101 F N 0.434 120.009 119.950 -0.626 0.000 2.556 101 F HA 0.456 4.983 4.527 0.001 0.000 0.314 101 F C -0.229 175.601 175.800 0.049 0.000 1.106 101 F CA -1.018 56.906 58.000 -0.126 0.000 0.911 101 F CB 2.458 41.415 39.000 -0.071 0.000 1.190 101 F HN 0.177 nan 8.300 nan 0.000 0.448 102 L N 3.339 124.834 121.223 0.453 0.000 2.372 102 L HA 0.558 4.898 4.340 0.001 0.000 0.273 102 L C -1.041 176.024 176.870 0.324 0.000 0.989 102 L CA 0.034 55.142 54.840 0.447 0.000 0.841 102 L CB 1.372 43.772 42.059 0.568 0.000 1.225 102 L HN 0.622 nan 8.230 nan 0.000 0.414 103 T N 3.880 118.586 114.554 0.252 0.000 2.823 103 T HA 0.858 5.209 4.350 0.001 0.000 0.279 103 T C -0.303 174.507 174.700 0.183 0.000 0.998 103 T CA -0.416 61.801 62.100 0.196 0.000 0.994 103 T CB 1.826 70.772 68.868 0.131 0.000 0.960 103 T HN 0.754 nan 8.240 nan 0.000 0.448 104 A N 2.375 125.316 122.820 0.202 0.000 2.515 104 A HA 0.705 5.025 4.320 0.001 0.000 0.298 104 A C -1.364 176.262 177.584 0.070 0.000 1.059 104 A CA -0.724 51.406 52.037 0.156 0.000 0.698 104 A CB 1.423 20.585 19.000 0.270 0.000 1.289 104 A HN 0.900 nan 8.150 nan 0.000 0.404 105 H N 1.889 120.846 119.070 -0.189 0.000 2.600 105 H HA 0.553 5.109 4.556 0.001 0.000 0.357 105 H C -1.529 173.459 175.328 -0.567 0.000 1.106 105 H CA -0.233 55.620 56.048 -0.325 0.000 1.193 105 H CB 1.793 31.453 29.762 -0.169 0.000 1.594 105 H HN 0.705 nan 8.280 nan 0.000 0.526 106 Q N 3.626 122.532 119.800 -1.491 0.000 2.375 106 Q HA 0.201 4.542 4.340 0.001 0.000 0.271 106 Q C -1.621 173.782 176.000 -0.996 0.000 1.074 106 Q CA -0.707 54.335 55.803 -1.268 0.000 0.808 106 Q CB 2.348 29.931 28.738 -1.925 0.000 1.327 106 Q HN 0.793 nan 8.270 nan 0.000 0.441 107 D N 1.950 122.041 120.400 -0.514 0.000 2.391 107 D HA 0.386 5.026 4.640 0.001 0.000 0.245 107 D C -1.238 174.933 176.300 -0.214 0.000 1.069 107 D CA -0.139 53.682 54.000 -0.298 0.000 0.831 107 D CB 1.567 42.303 40.800 -0.107 0.000 1.204 107 D HN 0.369 nan 8.370 nan 0.000 0.503 108 T N 2.112 116.479 114.554 -0.311 0.000 2.786 108 T HA 0.441 4.792 4.350 0.001 0.000 0.283 108 T C -0.298 174.301 174.700 -0.169 0.000 0.992 108 T CA -0.581 61.359 62.100 -0.266 0.000 0.954 108 T CB 1.202 69.563 68.868 -0.846 0.000 0.934 108 T HN 0.414 nan 8.240 nan 0.000 0.440 109 S N 2.756 118.479 115.700 0.038 0.000 2.599 109 S HA 0.806 5.277 4.470 0.001 0.000 0.287 109 S C -1.185 173.523 174.600 0.179 0.000 1.105 109 S CA -1.039 57.224 58.200 0.106 0.000 0.899 109 S CB 1.594 64.822 63.200 0.046 0.000 1.100 109 S HN 0.499 nan 8.310 nan 0.000 0.482 110 L N 1.623 122.969 121.223 0.206 0.000 2.287 110 L HA 0.729 5.069 4.340 0.001 0.000 0.287 110 L C -1.353 175.529 176.870 0.020 0.000 1.022 110 L CA -0.015 54.857 54.840 0.054 0.000 0.814 110 L CB 1.222 43.263 42.059 -0.029 0.000 1.217 110 L HN 0.873 nan 8.230 nan 0.000 0.420 111 D N 4.258 124.646 120.400 -0.020 0.000 2.420 111 D HA 0.586 5.226 4.640 0.001 0.000 0.255 111 D C 0.623 176.906 176.300 -0.029 0.000 1.185 111 D CA 0.864 54.855 54.000 -0.016 0.000 0.904 111 D CB 0.940 41.731 40.800 -0.015 0.000 1.102 111 D HN 0.899 nan 8.370 nan 0.000 0.534 112 G N 4.502 113.286 108.800 -0.025 0.000 2.557 112 G HA2 -0.281 3.680 3.960 0.001 0.000 0.292 112 G HA3 -0.281 3.680 3.960 0.001 0.000 0.292 112 G C -0.002 174.870 174.900 -0.046 0.000 1.162 112 G CA 0.681 45.764 45.100 -0.029 0.000 0.964 112 G HN 0.696 nan 8.290 nan 0.000 0.541 116 V N 2.282 122.078 119.914 -0.197 0.000 2.444 116 V HA 0.520 4.640 4.120 0.001 0.000 0.294 116 V C -1.217 174.866 176.094 -0.018 0.000 1.022 116 V CA -0.610 61.591 62.300 -0.164 0.000 0.850 116 V CB 1.637 33.428 31.823 -0.054 0.000 0.992 116 V HN 0.383 nan 8.190 nan 0.000 0.426 117 Y N 3.019 123.322 120.300 0.005 0.000 2.341 117 Y HA 0.612 5.163 4.550 0.001 0.000 0.337 117 Y C 0.324 176.201 175.900 -0.038 0.000 1.014 117 Y CA -1.831 56.255 58.100 -0.023 0.000 1.111 117 Y CB 1.559 40.036 38.460 0.027 0.000 1.194 117 Y HN 0.470 nan 8.280 nan 0.000 0.462 118 K N 3.198 123.645 120.400 0.078 0.000 2.413 118 K HA 0.693 5.013 4.320 0.001 0.000 0.257 118 K C -1.406 175.157 176.600 -0.061 0.000 0.946 118 K CA -0.729 55.567 56.287 0.015 0.000 0.823 118 K CB 2.175 34.676 32.500 0.003 0.000 1.109 118 K HN 0.367 nan 8.250 nan 0.000 0.427 119 V N 2.635 122.526 119.914 -0.039 0.000 2.604 119 V HA 0.419 4.540 4.120 0.001 0.000 0.305 119 V C -0.567 175.509 176.094 -0.030 0.000 1.043 119 V CA -1.079 61.166 62.300 -0.091 0.000 0.888 119 V CB 1.751 33.541 31.823 -0.055 0.000 0.995 119 V HN 0.657 nan 8.190 nan 0.000 0.429 120 K N 4.629 125.011 120.400 -0.029 0.000 2.292 120 K HA 0.726 5.047 4.320 0.001 0.000 0.257 120 K C -1.427 175.191 176.600 0.031 0.000 0.940 120 K CA -0.674 55.622 56.287 0.014 0.000 0.811 120 K CB 2.201 34.718 32.500 0.028 0.000 1.120 120 K HN 0.397 nan 8.250 nan 0.000 0.428 121 I N 4.057 124.656 120.570 0.048 0.000 2.498 121 I HA 0.405 4.576 4.170 0.001 0.000 0.290 121 I C -0.753 175.413 176.117 0.081 0.000 1.032 121 I CA -0.729 60.619 61.300 0.079 0.000 1.073 121 I CB 1.522 39.572 38.000 0.084 0.000 1.251 121 I HN 0.537 nan 8.210 nan 0.000 0.426 122 L N 5.146 126.432 121.223 0.106 0.000 2.406 122 L HA 0.659 5.000 4.340 0.001 0.000 0.270 122 L C 0.144 177.114 176.870 0.167 0.000 0.982 122 L CA -0.412 54.492 54.840 0.107 0.000 0.843 122 L CB 2.184 44.285 42.059 0.072 0.000 1.225 122 L HN 0.719 nan 8.230 nan 0.000 0.412 123 G N 1.976 110.898 108.800 0.204 0.000 2.452 123 G HA2 0.692 4.653 3.960 0.001 0.000 0.324 123 G HA3 0.692 4.653 3.960 0.001 0.000 0.324 123 G C -1.179 173.910 174.900 0.316 0.000 1.214 123 G CA -0.400 44.912 45.100 0.355 0.000 0.947 123 G HN 0.698 nan 8.290 nan 0.000 0.478 124 N N -0.439 118.428 118.700 0.278 0.000 2.708 124 N HA 0.307 5.047 4.740 0.001 0.000 0.257 124 N C 0.117 175.640 175.510 0.021 0.000 1.373 124 N CA -0.922 52.229 53.050 0.168 0.000 0.843 124 N CB 0.970 39.517 38.487 0.101 0.000 1.503 124 N HN 0.333 nan 8.380 nan 0.000 0.504 125 N N -1.796 116.942 118.700 0.064 0.000 2.753 125 N HA -0.181 4.559 4.740 0.001 0.000 0.251 125 N C -1.234 174.224 175.510 -0.086 0.000 1.097 125 N CA 0.703 53.764 53.050 0.018 0.000 0.786 125 N CB -1.208 37.337 38.487 0.098 0.000 1.137 125 N HN 0.494 nan 8.380 nan 0.000 0.566 126 F N 2.235 122.194 119.950 0.015 0.000 2.504 126 F HA 0.195 4.722 4.527 -0.000 0.000 0.369 126 F C -1.207 174.576 175.800 -0.029 0.000 1.082 126 F CA -1.329 56.642 58.000 -0.049 0.000 1.216 126 F CB 0.125 39.067 39.000 -0.096 0.000 1.108 126 F HN -0.103 nan 8.300 nan 0.000 0.554 127 P HA 0.027 nan 4.420 nan 0.000 0.264 127 P C 0.171 177.514 177.300 0.071 0.000 1.193 127 P CA 0.044 63.188 63.100 0.074 0.000 0.763 127 P CB 0.905 32.635 31.700 0.049 0.000 0.810 128 A N 3.800 126.651 122.820 0.051 0.000 1.978 128 A HA -0.208 4.112 4.320 0.001 0.000 0.220 128 A C 1.413 179.009 177.584 0.020 0.000 1.170 128 A CA 1.997 54.055 52.037 0.035 0.000 0.636 128 A CB -0.950 18.067 19.000 0.028 0.000 0.810 128 A HN 0.621 nan 8.150 nan 0.000 0.448 129 D N -0.905 119.507 120.400 0.020 0.000 2.328 129 D HA 0.245 4.885 4.640 0.001 0.000 0.221 129 D C 0.870 177.176 176.300 0.009 0.000 1.072 129 D CA 0.453 54.459 54.000 0.011 0.000 0.850 129 D CB -0.728 40.079 40.800 0.011 0.000 0.922 129 D HN 0.286 nan 8.370 nan 0.000 0.516 130 G N 1.291 110.102 108.800 0.017 0.000 2.572 130 G HA2 0.313 4.273 3.960 0.001 0.000 0.261 130 G HA3 0.313 4.273 3.960 0.001 0.000 0.261 130 G C -1.320 173.572 174.900 -0.013 0.000 1.197 130 G CA -1.169 43.940 45.100 0.015 0.000 0.870 130 G HN -0.102 nan 8.290 nan 0.000 0.548 131 P HA -0.113 nan 4.420 nan 0.000 0.218 131 P C 1.923 179.165 177.300 -0.096 0.000 1.148 131 P CA 0.623 63.688 63.100 -0.058 0.000 0.822 131 P CB 0.149 31.811 31.700 -0.064 0.000 0.784 132 V N 0.046 119.889 119.914 -0.119 0.000 2.244 132 V HA -0.203 3.917 4.120 0.001 0.000 0.244 132 V C 2.650 178.625 176.094 -0.198 0.000 1.042 132 V CA 1.831 63.994 62.300 -0.228 0.000 1.006 132 V CB -1.098 30.474 31.823 -0.418 0.000 0.641 132 V HN 0.022 nan 8.190 nan 0.000 0.446 133 M N -0.579 118.942 119.600 -0.132 0.000 2.319 133 M HA -0.040 4.440 4.480 0.001 0.000 0.265 133 M C 1.980 178.245 176.300 -0.059 0.000 1.068 133 M CA 1.216 56.463 55.300 -0.088 0.000 1.118 133 M CB -1.060 31.524 32.600 -0.027 0.000 1.395 133 M HN 0.348 nan 8.290 nan 0.000 0.435 134 Q N -0.151 119.618 119.800 -0.052 0.000 2.444 134 Q HA 0.034 4.375 4.340 0.001 0.000 0.206 134 Q C 0.181 176.154 176.000 -0.045 0.000 0.948 134 Q CA 0.018 55.798 55.803 -0.039 0.000 0.946 134 Q CB -0.287 28.433 28.738 -0.030 0.000 1.027 134 Q HN 0.460 nan 8.270 nan 0.000 0.513 135 N N 1.231 119.893 118.700 -0.064 0.000 2.740 135 N HA -0.172 4.569 4.740 0.001 0.000 0.248 135 N C -0.761 174.719 175.510 -0.051 0.000 1.062 135 N CA 0.685 53.700 53.050 -0.058 0.000 0.704 135 N CB -0.767 37.700 38.487 -0.033 0.000 0.968 135 N HN 0.293 nan 8.380 nan 0.000 0.547 136 K N -0.773 119.588 120.400 -0.065 0.000 2.758 136 K HA 0.388 4.708 4.320 0.001 0.000 0.208 136 K C 0.069 176.617 176.600 -0.087 0.000 1.091 136 K CA 0.018 56.268 56.287 -0.062 0.000 1.059 136 K CB 0.806 33.275 32.500 -0.051 0.000 0.801 136 K HN 0.331 nan 8.250 nan 0.000 0.470 137 A N 0.056 122.809 122.820 -0.112 0.000 2.316 137 A HA 0.571 4.891 4.320 0.001 0.000 0.284 137 A C 0.871 178.366 177.584 -0.148 0.000 1.115 137 A CA -0.343 51.596 52.037 -0.163 0.000 0.812 137 A CB 0.708 19.571 19.000 -0.229 0.000 1.064 137 A HN 0.370 nan 8.150 nan 0.000 0.489 138 G N 0.347 109.044 108.800 -0.173 0.000 3.805 138 G HA2 0.572 4.532 3.960 0.001 0.000 0.290 138 G HA3 0.572 4.532 3.960 0.001 0.000 0.290 138 G C 0.692 175.513 174.900 -0.132 0.000 1.077 138 G CA 0.639 45.663 45.100 -0.126 0.000 0.852 138 G HN 2.124 nan 8.290 nan 0.000 0.531 139 G N -0.881 107.783 108.800 -0.227 0.000 2.757 139 G HA2 -0.151 3.809 3.960 0.001 0.000 0.638 139 G HA3 -0.151 3.809 3.960 0.001 0.000 0.638 139 G C -0.536 174.197 174.900 -0.278 0.000 1.344 139 G CA -0.796 44.169 45.100 -0.224 0.000 0.855 139 G HN 0.349 nan 8.290 nan 0.000 0.537 140 W N 0.651 121.986 121.300 0.059 0.000 2.449 140 W HA 0.606 5.266 4.660 0.000 0.000 0.331 140 W C 0.794 177.358 176.519 0.076 0.000 1.119 140 W CA -0.718 56.667 57.345 0.066 0.000 1.240 140 W CB 0.977 30.461 29.460 0.040 0.000 1.251 140 W HN 0.515 nan 8.180 nan 0.000 0.576 141 E N 2.305 122.724 120.200 0.364 0.000 2.392 141 E HA 0.135 4.485 4.350 0.001 0.000 0.259 141 E C -1.949 174.770 176.600 0.198 0.000 1.108 141 E CA -1.475 55.069 56.400 0.239 0.000 0.916 141 E CB -0.336 29.475 29.700 0.185 0.000 0.989 141 E HN 0.001 nan 8.360 nan 0.000 0.432 142 P HA -0.022 nan 4.420 nan 0.000 0.269 142 P C -0.631 176.711 177.300 0.069 0.000 1.217 142 P CA 0.232 63.388 63.100 0.094 0.000 0.783 142 P CB 0.548 32.289 31.700 0.068 0.000 0.898 143 S N -0.033 115.702 115.700 0.059 0.000 2.618 143 S HA 0.595 5.065 4.470 0.001 0.000 0.277 143 S C -1.345 173.295 174.600 0.067 0.000 1.138 143 S CA -0.786 57.437 58.200 0.038 0.000 0.844 143 S CB 1.231 64.418 63.200 -0.023 0.000 1.127 143 S HN 0.598 nan 8.310 nan 0.000 0.474 144 C N 1.428 120.760 119.300 0.054 0.000 2.340 144 C HA 0.719 5.179 4.460 0.001 0.000 0.323 144 C C -0.379 174.666 174.990 0.091 0.000 1.260 144 C CA -0.137 58.925 59.018 0.073 0.000 1.464 144 C CB 0.042 27.813 27.740 0.051 0.000 2.156 144 C HN 1.037 nan 8.230 nan 0.000 0.476 145 E N 4.939 125.204 120.200 0.108 0.000 2.179 145 E HA 0.637 4.988 4.350 0.001 0.000 0.275 145 E C -0.643 175.930 176.600 -0.045 0.000 0.945 145 E CA -0.598 55.823 56.400 0.035 0.000 0.792 145 E CB 1.267 31.012 29.700 0.076 0.000 1.125 145 E HN 0.806 nan 8.360 nan 0.000 0.397 146 I N 1.405 121.900 120.570 -0.125 0.000 2.392 146 I HA 0.483 4.654 4.170 0.001 0.000 0.295 146 I C -1.287 174.544 176.117 -0.476 0.000 0.985 146 I CA -0.947 60.108 61.300 -0.410 0.000 1.221 146 I CB 0.896 38.737 38.000 -0.265 0.000 1.366 146 I HN 0.311 nan 8.210 nan 0.000 0.467 147 L N 7.209 127.948 121.223 -0.806 0.000 2.408 147 L HA 0.678 5.019 4.340 0.001 0.000 0.268 147 L C -0.890 175.642 176.870 -0.562 0.000 0.986 147 L CA -0.395 54.043 54.840 -0.669 0.000 0.820 147 L CB 1.957 43.587 42.059 -0.715 0.000 1.303 147 L HN 0.749 nan 8.230 nan 0.000 0.411 148 Y N -0.993 119.100 120.300 -0.346 0.000 2.641 148 Y HA 0.486 5.036 4.550 0.001 0.000 0.333 148 Y C -0.844 175.000 175.900 -0.092 0.000 1.174 148 Y CA -1.283 56.726 58.100 -0.152 0.000 1.057 148 Y CB 1.028 39.514 38.460 0.043 0.000 1.322 148 Y HN 0.587 nan 8.280 nan 0.000 0.457 149 E N 1.980 122.252 120.200 0.119 0.000 2.324 149 E HA 0.496 4.847 4.350 0.001 0.000 0.271 149 E C -1.130 175.527 176.600 0.096 0.000 1.028 149 E CA -0.580 55.833 56.400 0.022 0.000 0.890 149 E CB 0.988 30.710 29.700 0.038 0.000 1.004 149 E HN 0.727 nan 8.360 nan 0.000 0.431 150 V N 1.404 121.314 119.914 -0.007 0.000 2.623 150 V HA 0.298 4.418 4.120 0.001 0.000 0.304 150 V C -0.589 175.510 176.094 0.008 0.000 1.054 150 V CA -1.052 61.267 62.300 0.030 0.000 0.882 150 V CB 1.831 33.656 31.823 0.004 0.000 1.002 150 V HN 0.799 nan 8.190 nan 0.000 0.424 151 D N 3.136 123.554 120.400 0.029 0.000 2.751 151 D HA -0.193 4.448 4.640 0.001 0.000 0.233 151 D C 1.402 177.716 176.300 0.022 0.000 1.149 151 D CA 2.140 56.154 54.000 0.025 0.000 0.682 151 D CB -1.297 39.516 40.800 0.022 0.000 1.068 151 D HN 2.089 nan 8.370 nan 0.000 0.429 152 G N -2.099 106.713 108.800 0.020 0.000 2.168 152 G HA2 -0.240 3.720 3.960 0.001 0.000 0.263 152 G HA3 -0.240 3.720 3.960 0.001 0.000 0.263 152 G C 0.517 175.433 174.900 0.027 0.000 0.977 152 G CA 1.370 46.486 45.100 0.026 0.000 0.659 152 G HN 1.265 nan 8.290 nan 0.000 0.533 153 V N -3.136 116.772 119.914 -0.011 0.000 3.182 153 V HA 0.926 5.047 4.120 0.001 0.000 0.311 153 V C 0.132 176.090 176.094 -0.226 0.000 1.221 153 V CA -1.489 60.780 62.300 -0.051 0.000 1.060 153 V CB 1.971 33.813 31.823 0.033 0.000 1.164 153 V HN 0.682 nan 8.190 nan 0.000 0.466 154 L N 1.940 122.931 121.223 -0.387 0.000 2.287 154 L HA 0.707 5.047 4.340 0.001 0.000 0.287 154 L C -0.197 176.565 176.870 -0.179 0.000 1.022 154 L CA -0.042 54.538 54.840 -0.433 0.000 0.814 154 L CB 0.743 42.292 42.059 -0.850 0.000 1.217 154 L HN 1.100 nan 8.230 nan 0.000 0.420 155 C N 4.098 123.217 119.300 -0.302 0.000 2.365 155 C HA 0.936 5.396 4.460 0.001 0.000 0.351 155 C C 0.467 175.251 174.990 -0.344 0.000 1.240 155 C CA 0.003 58.807 59.018 -0.357 0.000 2.062 155 C CB 0.080 27.477 27.740 -0.573 0.000 2.387 155 C HN 0.994 nan 8.230 nan 0.000 0.537 156 G N 4.969 113.641 108.800 -0.214 0.000 2.617 156 G HA2 0.625 4.586 3.960 0.001 0.000 0.306 156 G HA3 0.625 4.586 3.960 0.001 0.000 0.306 156 G C -1.670 173.123 174.900 -0.178 0.000 1.360 156 G CA -0.113 44.917 45.100 -0.117 0.000 0.983 156 G HN 0.774 nan 8.290 nan 0.000 0.496 157 Q N 0.138 119.844 119.800 -0.156 0.000 2.331 157 Q HA 0.675 5.015 4.340 0.001 0.000 0.272 157 Q C -0.811 175.112 176.000 -0.128 0.000 1.062 157 Q CA -0.766 54.944 55.803 -0.156 0.000 0.806 157 Q CB 2.455 31.142 28.738 -0.085 0.000 1.312 157 Q HN 0.901 nan 8.270 nan 0.000 0.431 158 S N 1.711 117.309 115.700 -0.171 0.000 2.537 158 S HA 0.652 5.123 4.470 0.001 0.000 0.271 158 S C -1.224 173.279 174.600 -0.162 0.000 1.148 158 S CA -0.790 57.329 58.200 -0.135 0.000 0.868 158 S CB 1.027 64.138 63.200 -0.148 0.000 1.115 158 S HN 0.463 nan 8.310 nan 0.000 0.461 159 L N 2.648 123.805 121.223 -0.109 0.000 2.317 159 L HA 0.638 4.978 4.340 0.001 0.000 0.281 159 L C -0.143 176.668 176.870 -0.098 0.000 1.024 159 L CA -0.549 54.229 54.840 -0.103 0.000 0.810 159 L CB 1.568 43.594 42.059 -0.055 0.000 1.240 159 L HN 0.621 nan 8.230 nan 0.000 0.427 160 M N 2.270 121.806 119.600 -0.107 0.000 2.662 160 M HA 0.724 5.204 4.480 0.001 0.000 0.310 160 M C -0.719 175.690 176.300 0.183 0.000 1.204 160 M CA -0.631 54.645 55.300 -0.038 0.000 0.891 160 M CB 2.579 34.973 32.600 -0.344 0.000 1.732 160 M HN 0.631 nan 8.290 nan 0.000 0.467 161 A N 2.361 125.396 122.820 0.357 0.000 2.357 161 A HA 0.683 5.004 4.320 0.001 0.000 0.295 161 A C -1.527 176.335 177.584 0.463 0.000 1.121 161 A CA -0.589 51.663 52.037 0.358 0.000 0.742 161 A CB 0.946 20.039 19.000 0.154 0.000 1.181 161 A HN 0.727 nan 8.150 nan 0.000 0.454 162 L N 2.462 123.824 121.223 0.231 0.000 2.290 162 L HA 0.371 4.711 4.340 0.001 0.000 0.284 162 L C 0.253 177.064 176.870 -0.099 0.000 1.078 162 L CA 0.132 54.824 54.840 -0.246 0.000 0.815 162 L CB 0.532 42.285 42.059 -0.511 0.000 1.162 162 L HN 0.634 nan 8.230 nan 0.000 0.435 163 K N 4.452 124.749 120.400 -0.173 0.000 2.350 163 K HA 0.312 4.633 4.320 0.001 0.000 0.279 163 K C -0.725 175.728 176.600 -0.246 0.000 1.027 163 K CA -0.306 55.815 56.287 -0.277 0.000 0.969 163 K CB 0.467 32.851 32.500 -0.194 0.000 0.954 163 K HN 0.606 nan 8.250 nan 0.000 0.474 164 C N 3.258 122.405 119.300 -0.256 0.000 2.848 164 C HA 0.454 4.915 4.460 0.001 0.000 0.317 164 C C -2.333 172.575 174.990 -0.137 0.000 1.260 164 C CA -1.862 57.059 59.018 -0.161 0.000 1.656 164 C CB 1.308 28.979 27.740 -0.114 0.000 2.174 164 C HN 0.643 nan 8.230 nan 0.000 0.479 165 P HA 0.269 nan 4.420 nan 0.000 0.265 165 P C 0.588 177.851 177.300 -0.062 0.000 1.193 165 P CA 1.684 64.743 63.100 -0.069 0.000 0.765 165 P CB 0.136 31.806 31.700 -0.050 0.000 0.823 166 G N 2.325 111.093 108.800 -0.053 0.000 2.132 166 G HA2 -0.034 3.927 3.960 0.001 0.000 0.234 166 G HA3 -0.034 3.927 3.960 0.001 0.000 0.234 166 G C 0.775 175.649 174.900 -0.043 0.000 0.989 166 G CA 0.264 45.341 45.100 -0.038 0.000 0.676 166 G HN 1.045 nan 8.290 nan 0.000 0.522 167 G N -1.155 107.601 108.800 -0.072 0.000 2.160 167 G HA2 -0.265 3.695 3.960 0.001 0.000 0.251 167 G HA3 -0.265 3.695 3.960 0.001 0.000 0.251 167 G C 0.473 175.306 174.900 -0.112 0.000 1.008 167 G CA 1.235 46.285 45.100 -0.083 0.000 0.724 167 G HN 1.044 nan 8.290 nan 0.000 0.514 168 R N -0.855 119.561 120.500 -0.141 0.000 2.543 168 R HA 0.696 5.036 4.340 0.001 0.000 0.268 168 R C -0.201 175.931 176.300 -0.281 0.000 1.067 168 R CA -0.521 55.521 56.100 -0.097 0.000 1.142 168 R CB 0.593 30.868 30.300 -0.041 0.000 1.110 168 R HN 0.491 nan 8.270 nan 0.000 0.549 169 H N -0.472 118.604 119.070 0.011 0.000 2.821 169 H HA 0.414 4.971 4.556 0.001 0.000 0.373 169 H C -1.374 173.973 175.328 0.031 0.000 1.165 169 H CA -0.802 55.257 56.048 0.018 0.000 1.154 169 H CB 1.787 31.569 29.762 0.033 0.000 1.765 169 H HN 0.186 nan 8.280 nan 0.000 0.549 170 L N 3.033 124.355 121.223 0.165 0.000 2.343 170 L HA 0.395 4.735 4.340 0.001 0.000 0.278 170 L C -0.757 176.230 176.870 0.195 0.000 0.996 170 L CA -0.596 54.337 54.840 0.155 0.000 0.831 170 L CB 0.661 42.805 42.059 0.142 0.000 1.232 170 L HN 0.830 nan 8.230 nan 0.000 0.413 171 N N 3.946 122.734 118.700 0.147 0.000 2.495 171 N HA 0.723 5.463 4.740 0.001 0.000 0.280 171 N C -0.700 174.824 175.510 0.025 0.000 1.168 171 N CA -0.406 52.708 53.050 0.106 0.000 0.978 171 N CB 1.547 40.068 38.487 0.056 0.000 1.191 171 N HN 0.717 nan 8.380 nan 0.000 0.497 172 C N -1.586 117.671 119.300 -0.073 0.000 3.241 172 C HA 0.769 5.230 4.460 0.001 0.000 0.312 172 C C -0.807 174.058 174.990 -0.208 0.000 1.350 172 C CA -1.220 57.638 59.018 -0.267 0.000 1.415 172 C CB 1.145 28.434 27.740 -0.752 0.000 1.770 172 C HN 1.019 nan 8.230 nan 0.000 0.466 173 R N 0.969 121.350 120.500 -0.199 0.000 2.480 173 R HA 0.755 5.095 4.340 0.001 0.000 0.306 173 R C -1.838 174.342 176.300 -0.200 0.000 0.958 173 R CA -0.575 55.410 56.100 -0.192 0.000 0.861 173 R CB 1.070 31.284 30.300 -0.143 0.000 1.171 173 R HN 0.761 nan 8.270 nan 0.000 0.445 174 L N 4.770 125.831 121.223 -0.270 0.000 2.264 174 L HA 0.342 4.683 4.340 0.001 0.000 0.289 174 L C -0.642 176.052 176.870 -0.293 0.000 1.044 174 L CA -0.323 54.389 54.840 -0.215 0.000 0.807 174 L CB 1.209 43.113 42.059 -0.259 0.000 1.192 174 L HN 0.603 nan 8.230 nan 0.000 0.425 175 H N 1.025 120.043 119.070 -0.086 0.000 2.623 175 H HA 0.588 5.144 4.556 0.001 0.000 0.299 175 H C -0.515 174.744 175.328 -0.116 0.000 1.052 175 H CA -0.391 55.611 56.048 -0.077 0.000 1.231 175 H CB 0.817 30.564 29.762 -0.025 0.000 1.389 175 H HN 0.509 nan 8.280 nan 0.000 0.469 176 T N 2.559 117.039 114.554 -0.124 0.000 2.863 176 T HA 0.474 4.825 4.350 0.001 0.000 0.285 176 T C -0.002 174.501 174.700 -0.327 0.000 1.009 176 T CA -0.836 61.090 62.100 -0.290 0.000 0.989 176 T CB 1.583 70.103 68.868 -0.580 0.000 1.004 176 T HN 0.435 nan 8.240 nan 0.000 0.455 177 T N 2.898 117.279 114.554 -0.289 0.000 2.809 177 T HA 0.480 4.831 4.350 0.001 0.000 0.284 177 T C -1.165 173.426 174.700 -0.181 0.000 0.992 177 T CA -0.521 61.456 62.100 -0.204 0.000 0.957 177 T CB 0.300 69.138 68.868 -0.050 0.000 0.942 177 T HN 0.412 nan 8.240 nan 0.000 0.439 178 Y N 2.268 122.640 120.300 0.120 0.000 2.330 178 Y HA 0.556 5.106 4.550 0.001 0.000 0.336 178 Y C 0.970 177.032 175.900 0.270 0.000 1.036 178 Y CA -1.032 57.233 58.100 0.275 0.000 1.125 178 Y CB 1.036 39.671 38.460 0.292 0.000 1.194 178 Y HN 0.302 nan 8.280 nan 0.000 0.469 179 R N 1.830 122.627 120.500 0.495 0.000 2.422 179 R HA 0.343 4.684 4.340 0.001 0.000 0.307 179 R C -0.470 176.024 176.300 0.325 0.000 1.004 179 R CA -0.626 55.693 56.100 0.365 0.000 0.882 179 R CB 1.843 32.286 30.300 0.239 0.000 1.164 179 R HN 0.646 nan 8.270 nan 0.000 0.489 180 S N 1.405 117.227 115.700 0.204 0.000 2.572 180 S HA 0.039 4.510 4.470 0.001 0.000 0.279 180 S C 0.865 175.473 174.600 0.013 0.000 1.341 180 S CA -0.032 58.118 58.200 -0.083 0.000 1.043 180 S CB 0.629 63.550 63.200 -0.465 0.000 0.887 180 S HN 0.568 nan 8.310 nan 0.000 0.516 181 K N 1.718 122.111 120.400 -0.012 0.000 2.404 181 K HA 0.154 4.474 4.320 0.001 0.000 0.194 181 K C 0.315 176.899 176.600 -0.028 0.000 1.023 181 K CA 0.188 56.473 56.287 -0.003 0.000 1.094 181 K CB 0.208 32.708 32.500 -0.001 0.000 0.841 181 K HN 0.433 nan 8.250 nan 0.000 0.523 182 K N 2.191 122.550 120.400 -0.069 0.000 2.185 182 K HA 0.177 4.497 4.320 0.001 0.000 0.271 182 K C -2.385 174.191 176.600 -0.039 0.000 1.013 182 K CA -1.852 54.396 56.287 -0.065 0.000 0.943 182 K CB 0.743 33.177 32.500 -0.110 0.000 0.998 182 K HN -0.094 nan 8.250 nan 0.000 0.468 183 P HA 0.004 nan 4.420 nan 0.000 0.272 183 P C -0.089 177.207 177.300 -0.007 0.000 1.223 183 P CA 0.019 63.115 63.100 -0.006 0.000 0.784 183 P CB 0.876 32.574 31.700 -0.003 0.000 0.923 184 A N 2.532 125.358 122.820 0.011 0.000 1.986 184 A HA -0.205 4.115 4.320 0.001 0.000 0.220 184 A C 2.225 179.813 177.584 0.008 0.000 1.171 184 A CA 2.294 54.343 52.037 0.019 0.000 0.640 184 A CB -1.675 17.343 19.000 0.029 0.000 0.811 184 A HN 0.683 nan 8.150 nan 0.000 0.451 185 S N -0.406 115.295 115.700 0.003 0.000 2.442 185 S HA 0.120 4.591 4.470 0.001 0.000 0.236 185 S C 1.600 176.195 174.600 -0.008 0.000 1.007 185 S CA 1.167 59.367 58.200 -0.001 0.000 0.965 185 S CB -0.384 62.816 63.200 -0.000 0.000 0.773 185 S HN 1.003 nan 8.310 nan 0.000 0.504 186 A N 0.294 123.103 122.820 -0.017 0.000 2.387 186 A HA 0.634 4.954 4.320 0.001 0.000 0.234 186 A C 0.417 177.975 177.584 -0.043 0.000 1.253 186 A CA -0.398 51.622 52.037 -0.028 0.000 0.894 186 A CB -0.040 18.941 19.000 -0.032 0.000 0.963 186 A HN 0.503 nan 8.150 nan 0.000 0.508 187 L N -0.199 121.002 121.223 -0.036 0.000 2.362 187 L HA 0.482 4.822 4.340 0.001 0.000 0.271 187 L C -0.380 176.479 176.870 -0.018 0.000 1.002 187 L CA -1.064 53.747 54.840 -0.047 0.000 0.818 187 L CB 2.094 44.125 42.059 -0.046 0.000 1.298 187 L HN -0.070 nan 8.230 nan 0.000 0.420 188 K N 3.263 123.644 120.400 -0.031 0.000 2.264 188 K HA 0.403 4.724 4.320 0.001 0.000 0.277 188 K C -0.622 175.978 176.600 -0.001 0.000 1.067 188 K CA -0.370 55.906 56.287 -0.019 0.000 0.900 188 K CB 0.918 33.394 32.500 -0.041 0.000 1.124 188 K HN 0.417 nan 8.250 nan 0.000 0.469 189 M N 7.547 127.160 119.600 0.022 0.000 2.185 189 M HA 0.340 4.820 4.480 0.001 0.000 0.357 189 M C -2.182 174.119 176.300 0.002 0.000 1.260 189 M CA -1.821 53.491 55.300 0.020 0.000 1.124 189 M CB 0.655 33.264 32.600 0.016 0.000 1.600 189 M HN 0.463 nan 8.290 nan 0.000 0.467 190 P HA 0.128 nan 4.420 nan 0.000 0.274 190 P C -0.906 176.460 177.300 0.110 0.000 1.231 190 P CA -0.126 62.976 63.100 0.003 0.000 0.790 190 P CB 0.469 32.138 31.700 -0.052 0.000 0.951 191 E N 0.610 120.914 120.200 0.174 0.000 2.369 191 E HA 0.118 4.468 4.350 0.001 0.000 0.255 191 E C -0.033 176.801 176.600 0.390 0.000 1.172 191 E CA -0.647 55.918 56.400 0.275 0.000 0.932 191 E CB 0.194 30.079 29.700 0.308 0.000 1.040 191 E HN 0.416 nan 8.360 nan 0.000 0.454 192 F N 3.252 123.330 119.950 0.214 0.000 2.604 192 F HA -0.103 4.424 4.527 0.001 0.000 0.393 192 F C 0.801 176.688 175.800 0.146 0.000 1.043 192 F CA 0.863 58.933 58.000 0.117 0.000 1.227 192 F CB 0.179 39.183 39.000 0.007 0.000 1.016 192 F HN 0.359 nan 8.300 nan 0.000 0.556 193 H N 3.885 122.610 119.070 -0.575 0.000 2.933 193 H HA 0.443 4.999 4.556 0.001 0.000 0.310 193 H C -1.901 172.912 175.328 -0.859 0.000 1.351 193 H CA -1.245 54.503 56.048 -0.500 0.000 1.137 193 H CB 0.733 30.308 29.762 -0.312 0.000 1.853 193 H HN 0.457 nan 8.280 nan 0.000 0.539 194 F N -0.088 119.789 119.950 -0.122 0.000 2.538 194 F HA 0.467 4.994 4.527 0.001 0.000 0.325 194 F C 0.149 175.856 175.800 -0.155 0.000 1.066 194 F CA -0.715 57.184 58.000 -0.169 0.000 0.946 194 F CB 2.307 41.276 39.000 -0.052 0.000 1.199 194 F HN 0.395 nan 8.300 nan 0.000 0.473 195 E N 1.627 121.807 120.200 -0.034 0.000 2.216 195 E HA 0.217 4.567 4.350 0.001 0.000 0.260 195 E C -1.574 174.836 176.600 -0.317 0.000 0.880 195 E CA -0.847 55.411 56.400 -0.236 0.000 0.765 195 E CB 1.658 31.179 29.700 -0.297 0.000 1.174 195 E HN 0.457 nan 8.360 nan 0.000 0.417 196 D N 2.395 122.597 120.400 -0.330 0.000 2.264 196 D HA 0.236 4.877 4.640 0.001 0.000 0.250 196 D C -0.369 175.674 176.300 -0.427 0.000 1.113 196 D CA 0.161 54.009 54.000 -0.254 0.000 0.871 196 D CB 0.775 41.489 40.800 -0.143 0.000 1.167 196 D HN 0.364 nan 8.370 nan 0.000 0.447 197 H N 1.521 120.543 119.070 -0.080 0.000 2.637 197 H HA 0.448 5.005 4.556 0.001 0.000 0.363 197 H C -0.308 174.983 175.328 -0.062 0.000 1.131 197 H CA -0.588 55.401 56.048 -0.098 0.000 1.183 197 H CB 2.504 32.185 29.762 -0.134 0.000 1.637 197 H HN 0.212 nan 8.280 nan 0.000 0.531 198 R N 3.183 123.718 120.500 0.058 0.000 2.502 198 R HA 0.448 4.788 4.340 0.001 0.000 0.300 198 R C -1.308 175.015 176.300 0.038 0.000 0.984 198 R CA -0.566 55.574 56.100 0.067 0.000 0.882 198 R CB 0.986 31.339 30.300 0.088 0.000 1.180 198 R HN 0.543 nan 8.270 nan 0.000 0.444 199 I N 3.686 124.305 120.570 0.082 0.000 2.378 199 I HA 0.326 4.496 4.170 0.001 0.000 0.291 199 I C -0.390 175.838 176.117 0.185 0.000 0.992 199 I CA -0.584 60.771 61.300 0.091 0.000 1.154 199 I CB 2.006 40.044 38.000 0.063 0.000 1.315 199 I HN 0.477 nan 8.210 nan 0.000 0.448 200 E N 5.826 126.148 120.200 0.204 0.000 2.224 200 E HA 0.588 4.938 4.350 0.001 0.000 0.265 200 E C -1.353 175.364 176.600 0.195 0.000 0.878 200 E CA -0.725 55.803 56.400 0.214 0.000 0.759 200 E CB 3.272 33.117 29.700 0.242 0.000 1.164 200 E HN 0.224 nan 8.360 nan 0.000 0.414 201 V N 2.744 122.758 119.914 0.167 0.000 2.680 201 V HA 0.384 4.505 4.120 0.001 0.000 0.309 201 V C -0.383 175.803 176.094 0.153 0.000 1.052 201 V CA -0.827 61.573 62.300 0.168 0.000 0.908 201 V CB 2.044 33.966 31.823 0.164 0.000 1.001 201 V HN 0.534 nan 8.190 nan 0.000 0.431 202 K N 2.587 123.086 120.400 0.166 0.000 2.358 202 K HA 0.420 4.741 4.320 0.001 0.000 0.260 202 K C -0.433 176.255 176.600 0.146 0.000 0.956 202 K CA -0.510 55.851 56.287 0.123 0.000 0.834 202 K CB 1.416 33.964 32.500 0.081 0.000 1.102 202 K HN 0.802 nan 8.250 nan 0.000 0.431 203 E N 4.054 124.310 120.200 0.093 0.000 1.996 203 E HA 0.058 4.409 4.350 0.001 0.000 0.280 203 E C 0.224 176.751 176.600 -0.122 0.000 1.092 203 E CA -0.311 56.045 56.400 -0.073 0.000 0.862 203 E CB 0.730 30.410 29.700 -0.034 0.000 1.066 203 E HN 0.446 nan 8.360 nan 0.000 0.396 204 V N 4.023 123.844 119.914 -0.155 0.000 2.379 204 V HA -0.082 4.039 4.120 0.001 0.000 0.243 204 V C 0.856 176.890 176.094 -0.101 0.000 1.035 204 V CA 1.085 63.332 62.300 -0.089 0.000 1.035 204 V CB -0.063 31.732 31.823 -0.046 0.000 0.673 204 V HN 0.667 nan 8.190 nan 0.000 0.457 205 Q N 0.570 120.294 119.800 -0.127 0.000 2.321 205 Q HA 0.261 4.602 4.340 0.001 0.000 0.270 205 Q C -0.287 175.606 176.000 -0.179 0.000 1.032 205 Q CA -0.643 55.110 55.803 -0.084 0.000 0.784 205 Q CB 1.359 30.135 28.738 0.063 0.000 1.264 205 Q HN 0.324 nan 8.270 nan 0.000 0.448 206 K N 2.632 122.960 120.400 -0.119 0.000 2.362 206 K HA -0.170 4.151 4.320 0.001 0.000 0.261 206 K C 0.599 177.147 176.600 -0.086 0.000 1.195 206 K CA 1.517 57.746 56.287 -0.097 0.000 1.233 206 K CB -0.639 31.835 32.500 -0.043 0.000 0.795 206 K HN 0.962 nan 8.250 nan 0.000 0.498 207 G N 3.574 112.327 108.800 -0.078 0.000 2.180 207 G HA2 -0.303 3.658 3.960 0.001 0.000 0.263 207 G HA3 -0.303 3.658 3.960 0.001 0.000 0.263 207 G C 0.604 175.535 174.900 0.051 0.000 0.989 207 G CA 0.903 46.048 45.100 0.076 0.000 0.692 207 G HN 0.709 nan 8.290 nan 0.000 0.526 208 K N -1.262 119.062 120.400 -0.126 0.000 2.494 208 K HA 0.156 4.476 4.320 0.001 0.000 0.201 208 K C 0.183 176.576 176.600 -0.345 0.000 1.338 208 K CA 0.457 56.646 56.287 -0.163 0.000 0.935 208 K CB 0.744 33.180 32.500 -0.106 0.000 1.514 208 K HN 0.509 nan 8.250 nan 0.000 0.490 209 H N -0.624 118.291 119.070 -0.258 0.000 2.529 209 H HA 0.422 4.979 4.556 0.001 0.000 0.348 209 H C -1.364 173.728 175.328 -0.393 0.000 1.079 209 H CA -0.440 55.501 56.048 -0.178 0.000 1.198 209 H CB 1.233 30.931 29.762 -0.106 0.000 1.521 209 H HN -0.073 nan 8.280 nan 0.000 0.514 210 Y N 0.401 120.778 120.300 0.129 0.000 2.545 210 Y HA 0.377 4.928 4.550 0.001 0.000 0.348 210 Y C -0.208 175.747 175.900 0.092 0.000 1.002 210 Y CA -0.937 57.217 58.100 0.091 0.000 1.039 210 Y CB 2.093 40.593 38.460 0.065 0.000 1.271 210 Y HN 0.529 nan 8.280 nan 0.000 0.467 211 E N 1.517 121.862 120.200 0.241 0.000 2.210 211 E HA 0.380 4.731 4.350 0.001 0.000 0.266 211 E C -1.505 175.201 176.600 0.177 0.000 0.883 211 E CA -0.995 55.507 56.400 0.171 0.000 0.761 211 E CB 2.531 32.300 29.700 0.115 0.000 1.156 211 E HN 0.477 nan 8.360 nan 0.000 0.412 212 Q N 2.890 122.784 119.800 0.156 0.000 2.304 212 Q HA 0.312 4.653 4.340 0.001 0.000 0.270 212 Q C -1.969 174.130 176.000 0.166 0.000 1.035 212 Q CA -0.803 55.091 55.803 0.152 0.000 0.781 212 Q CB 1.456 30.264 28.738 0.116 0.000 1.261 212 Q HN 0.604 nan 8.270 nan 0.000 0.444 213 Y N 2.248 122.577 120.300 0.048 0.000 2.409 213 Y HA 0.545 5.095 4.550 0.001 0.000 0.339 213 Y C -1.277 174.641 175.900 0.031 0.000 1.033 213 Y CA -0.555 57.561 58.100 0.027 0.000 1.094 213 Y CB 1.745 40.221 38.460 0.027 0.000 1.210 213 Y HN 0.721 nan 8.280 nan 0.000 0.456 214 E N 3.987 123.714 120.200 -0.788 0.000 2.314 214 E HA 0.776 5.126 4.350 0.001 0.000 0.272 214 E C -1.939 174.164 176.600 -0.829 0.000 0.884 214 E CA -1.088 54.923 56.400 -0.649 0.000 0.753 214 E CB 1.713 31.259 29.700 -0.256 0.000 1.213 214 E HN 0.842 nan 8.360 nan 0.000 0.432 215 A N 2.255 124.778 122.820 -0.494 0.000 2.355 215 A HA 0.877 5.198 4.320 0.001 0.000 0.317 215 A C -1.245 176.255 177.584 -0.139 0.000 1.094 215 A CA -0.176 51.715 52.037 -0.243 0.000 0.764 215 A CB 1.658 20.607 19.000 -0.085 0.000 1.230 215 A HN 0.586 nan 8.150 nan 0.000 0.448 216 A N 1.274 124.016 122.820 -0.130 0.000 2.398 216 A HA 0.743 5.064 4.320 0.001 0.000 0.301 216 A C -0.688 176.761 177.584 -0.225 0.000 1.041 216 A CA -0.167 51.739 52.037 -0.218 0.000 0.711 216 A CB 1.391 20.270 19.000 -0.201 0.000 1.240 216 A HN 2.211 nan 8.150 nan 0.000 0.420 217 V N -0.489 119.253 119.914 -0.287 0.000 2.638 217 V HA 0.930 5.051 4.120 0.001 0.000 0.306 217 V C -0.043 175.853 176.094 -0.331 0.000 1.052 217 V CA -0.375 61.768 62.300 -0.261 0.000 0.885 217 V CB 1.110 32.839 31.823 -0.157 0.000 0.999 217 V HN 1.854 nan 8.190 nan 0.000 0.424 218 A N 5.673 128.224 122.820 -0.448 0.000 2.292 218 A HA 1.019 5.340 4.320 0.001 0.000 0.319 218 A C 0.068 177.477 177.584 -0.292 0.000 1.206 218 A CA -0.659 51.111 52.037 -0.445 0.000 0.835 218 A CB 0.957 19.367 19.000 -0.984 0.000 1.164 218 A HN 1.356 nan 8.150 nan 0.000 0.505 219 R N 0.880 121.290 120.500 -0.149 0.000 2.733 219 R HA 0.646 4.986 4.340 0.001 0.000 0.272 219 R C -1.648 174.642 176.300 -0.017 0.000 1.029 219 R CA -0.851 55.175 56.100 -0.125 0.000 0.888 219 R CB 0.536 30.819 30.300 -0.028 0.000 1.251 219 R HN 0.440 nan 8.270 nan 0.000 0.464 223 A N 0.922 123.744 122.820 0.004 0.000 1.898 223 A HA 0.390 4.710 4.320 0.001 0.000 0.216 223 A C 1.342 178.921 177.584 -0.009 0.000 1.181 223 A CA 1.671 53.700 52.037 -0.013 0.000 0.620 223 A CB -0.034 18.942 19.000 -0.041 0.000 0.819 223 A HN 0.210 nan 8.150 nan 0.000 0.442 224 A N 1.494 124.308 122.820 -0.010 0.000 2.511 224 A HA 0.586 4.906 4.320 0.001 0.000 0.340 224 A C -2.305 175.291 177.584 0.020 0.000 1.396 224 A CA -1.383 50.653 52.037 -0.002 0.000 0.887 224 A CB -0.141 18.850 19.000 -0.014 0.000 1.145 224 A HN 0.339 nan 8.150 nan 0.000 0.497 225 P HA 0.243 nan 4.420 nan 0.000 0.275 225 P C 0.099 177.417 177.300 0.028 0.000 1.228 225 P CA -0.098 63.023 63.100 0.035 0.000 0.786 225 P CB 1.269 32.985 31.700 0.027 0.000 0.927 226 S N 0.828 116.550 115.700 0.036 0.000 2.565 226 S HA 0.103 4.574 4.470 0.001 0.000 0.276 226 S C 1.032 175.640 174.600 0.013 0.000 1.326 226 S CA -0.495 57.721 58.200 0.026 0.000 1.045 226 S CB 0.184 63.411 63.200 0.045 0.000 0.918 226 S HN 0.323 nan 8.310 nan 0.000 0.505 227 K N 3.337 123.740 120.400 0.005 0.000 2.400 227 K HA 0.195 4.515 4.320 0.001 0.000 0.194 227 K C 0.575 177.174 176.600 -0.002 0.000 1.033 227 K CA 0.501 56.788 56.287 -0.000 0.000 1.021 227 K CB -0.004 32.493 32.500 -0.004 0.000 0.808 227 K HN 0.582 nan 8.250 nan 0.000 0.505 228 L N -0.302 120.923 121.223 0.003 0.000 2.910 228 L HA 0.240 4.581 4.340 0.001 0.000 0.252 228 L C 0.776 177.645 176.870 -0.001 0.000 1.195 228 L CA -0.153 54.689 54.840 0.003 0.000 1.003 228 L CB 0.772 42.837 42.059 0.010 0.000 1.328 228 L HN 0.237 nan 8.230 nan 0.000 0.540 229 G N -0.421 108.371 108.800 -0.014 0.000 2.155 229 G HA2 -0.300 3.660 3.960 0.001 0.000 0.257 229 G HA3 -0.300 3.660 3.960 0.001 0.000 0.257 229 G C 0.402 175.227 174.900 -0.125 0.000 0.983 229 G CA 0.184 45.248 45.100 -0.061 0.000 0.676 229 G HN 0.433 nan 8.290 nan 0.000 0.528 230 H N 0.301 119.281 119.070 -0.150 0.000 2.544 230 H HA 0.392 4.949 4.556 0.001 0.000 0.365 230 H C 0.930 176.122 175.328 -0.228 0.000 1.268 230 H CA -0.164 55.762 56.048 -0.204 0.000 1.400 230 H CB 0.644 30.339 29.762 -0.111 0.000 1.538 230 H HN 0.326 nan 8.280 nan 0.000 0.597 231 H N 0.000 119.107 119.070 0.061 0.000 2.539 231 H HA 0.000 4.556 4.556 0.001 0.000 0.296 231 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 231 H CB 0.000 29.518 29.762 -0.406 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496