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 3evi_1_A DATA FIRST_RESID 88 DATA SEQUENCE KFGELREISG NQYVNEVTNA EEDVWVIIHL YRSSIPMCLL VNQHLSLLAR DATA SEQUENCE KFPETKFVKA IVNSCIQHYH DNCLPTIFVY KNGQIEAKFI GIIECGGINL DATA SEQUENCE KLEELEWKLA EVGAIQTD 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 88 K HA 0.000 nan 4.320 nan 0.000 0.191 88 K C 0.000 176.318 176.600 -0.470 0.000 0.988 88 K CA 0.000 56.100 56.287 -0.312 0.000 0.838 88 K CB 0.000 32.272 32.500 -0.379 0.000 1.064 89 F N -0.562 119.437 119.950 0.082 0.000 2.053 89 F HA 0.438 4.959 4.527 -0.010 0.000 0.213 89 F C 1.563 177.406 175.800 0.071 0.000 1.216 89 F CA 0.855 58.908 58.000 0.089 0.000 1.287 89 F CB 0.206 39.290 39.000 0.140 0.000 1.781 89 F HN 0.306 nan 8.300 nan 0.000 0.297 90 G N -0.744 108.257 108.800 0.335 0.000 2.259 90 G HA2 -0.132 3.821 3.960 -0.012 0.000 0.217 90 G HA3 -0.132 3.821 3.960 -0.012 0.000 0.217 90 G C -0.002 174.933 174.900 0.057 0.000 1.001 90 G CA -0.166 45.021 45.100 0.145 0.000 0.627 90 G HN 0.305 nan 8.290 nan 0.000 0.501 91 E N -0.348 119.903 120.200 0.085 0.000 2.312 91 E HA 0.617 4.960 4.350 -0.012 0.000 0.267 91 E C -0.776 175.848 176.600 0.039 0.000 0.894 91 E CA -0.954 55.459 56.400 0.023 0.000 0.773 91 E CB 2.416 32.136 29.700 0.033 0.000 1.241 91 E HN 0.313 nan 8.360 nan 0.000 0.432 92 L N 2.311 123.532 121.223 -0.004 0.000 2.331 92 L HA 0.239 4.572 4.340 -0.012 0.000 0.278 92 L C -0.291 176.613 176.870 0.057 0.000 1.106 92 L CA 0.178 55.047 54.840 0.048 0.000 0.824 92 L CB 0.274 42.338 42.059 0.009 0.000 1.142 92 L HN 0.239 nan 8.230 nan 0.000 0.443 93 R N 3.615 124.162 120.500 0.077 0.000 2.562 93 R HA 0.320 4.653 4.340 -0.012 0.000 0.298 93 R C -0.939 175.398 176.300 0.061 0.000 0.961 93 R CA -0.860 55.276 56.100 0.059 0.000 0.881 93 R CB 1.775 32.106 30.300 0.051 0.000 1.159 93 R HN 0.619 nan 8.270 nan 0.000 0.450 94 E N 3.249 123.487 120.200 0.062 0.000 2.259 94 E HA 0.319 4.662 4.350 -0.012 0.000 0.281 94 E C -0.503 176.129 176.600 0.053 0.000 1.027 94 E CA -0.447 56.001 56.400 0.080 0.000 0.838 94 E CB 0.645 30.398 29.700 0.089 0.000 1.066 94 E HN 0.512 nan 8.360 nan 0.000 0.401 95 I N 0.314 120.913 120.570 0.049 0.000 2.934 95 I HA 0.625 4.788 4.170 -0.012 0.000 0.306 95 I C -0.384 175.749 176.117 0.026 0.000 1.110 95 I CA -0.869 60.446 61.300 0.024 0.000 1.019 95 I CB 2.343 40.340 38.000 -0.006 0.000 1.227 95 I HN 0.302 nan 8.210 nan 0.000 0.434 96 S N 1.945 117.657 115.700 0.020 0.000 2.694 96 S HA 0.443 4.906 4.470 -0.012 0.000 0.278 96 S C 1.161 175.784 174.600 0.039 0.000 1.152 96 S CA -0.090 58.119 58.200 0.014 0.000 1.010 96 S CB 1.302 64.505 63.200 0.005 0.000 1.104 96 S HN 0.969 nan 8.310 nan 0.000 0.547 97 G N 1.528 110.342 108.800 0.022 0.000 2.421 97 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.216 97 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.216 97 G C 0.907 175.839 174.900 0.054 0.000 1.171 97 G CA 0.982 46.103 45.100 0.035 0.000 0.775 97 G HN 0.878 nan 8.290 nan 0.000 0.543 98 N N -0.267 118.449 118.700 0.027 0.000 2.521 98 N HA -0.005 4.728 4.740 -0.012 0.000 0.188 98 N C 1.658 177.191 175.510 0.039 0.000 1.146 98 N CA 0.219 53.285 53.050 0.027 0.000 0.893 98 N CB -0.088 38.404 38.487 0.008 0.000 0.975 98 N HN 0.404 nan 8.380 nan 0.000 0.451 99 Q N -0.855 118.974 119.800 0.048 0.000 2.282 99 Q HA 0.008 4.341 4.340 -0.012 0.000 0.206 99 Q C 0.668 176.687 176.000 0.032 0.000 0.878 99 Q CA -0.178 55.642 55.803 0.029 0.000 0.944 99 Q CB 0.026 28.771 28.738 0.011 0.000 1.100 99 Q HN 0.382 nan 8.270 nan 0.000 0.509 100 Y N 1.232 121.501 120.300 -0.052 0.000 2.097 100 Y HA -0.301 4.239 4.550 -0.016 0.000 0.282 100 Y C 2.058 177.899 175.900 -0.099 0.000 1.152 100 Y CA 1.575 59.629 58.100 -0.078 0.000 1.136 100 Y CB -0.246 38.172 38.460 -0.071 0.000 0.975 100 Y HN -0.136 nan 8.280 nan 0.000 0.498 101 V N 1.063 121.107 119.914 0.216 0.000 2.332 101 V HA -0.356 3.757 4.120 -0.012 0.000 0.248 101 V C 2.101 178.206 176.094 0.017 0.000 1.055 101 V CA 2.208 64.578 62.300 0.117 0.000 1.038 101 V CB -0.715 31.150 31.823 0.070 0.000 0.651 101 V HN 0.496 nan 8.190 nan 0.000 0.450 102 N N -0.031 118.670 118.700 0.002 0.000 2.106 102 N HA -0.126 4.607 4.740 -0.012 0.000 0.188 102 N C 1.810 177.289 175.510 -0.052 0.000 1.029 102 N CA 1.262 54.303 53.050 -0.016 0.000 0.848 102 N CB -0.279 38.205 38.487 -0.004 0.000 1.007 102 N HN 0.507 nan 8.380 nan 0.000 0.423 103 E N 0.336 120.481 120.200 -0.092 0.000 2.285 103 E HA 0.006 4.349 4.350 -0.012 0.000 0.194 103 E C 1.614 178.078 176.600 -0.226 0.000 0.997 103 E CA 0.470 56.789 56.400 -0.135 0.000 0.845 103 E CB 0.430 30.044 29.700 -0.144 0.000 0.782 103 E HN 0.180 nan 8.360 nan 0.000 0.491 104 V N -0.256 119.463 119.914 -0.325 0.000 2.950 104 V HA -0.049 4.064 4.120 -0.012 0.000 0.231 104 V C 2.060 177.933 176.094 -0.368 0.000 1.205 104 V CA 1.055 63.053 62.300 -0.503 0.000 1.239 104 V CB -0.053 31.151 31.823 -1.032 0.000 1.050 104 V HN 0.094 nan 8.190 nan 0.000 0.498 105 T N 0.975 115.389 114.554 -0.234 0.000 2.904 105 T HA -0.032 4.311 4.350 -0.012 0.000 0.267 105 T C 1.146 175.832 174.700 -0.023 0.000 1.059 105 T CA 1.235 63.301 62.100 -0.057 0.000 1.137 105 T CB -0.173 68.721 68.868 0.043 0.000 0.879 105 T HN 0.302 nan 8.240 nan 0.000 0.467 106 N N 1.124 119.800 118.700 -0.041 0.000 2.328 106 N HA 0.425 5.158 4.740 -0.012 0.000 0.247 106 N C -0.080 175.416 175.510 -0.023 0.000 1.165 106 N CA -0.236 52.802 53.050 -0.020 0.000 0.873 106 N CB 0.345 38.826 38.487 -0.009 0.000 1.125 106 N HN 0.353 nan 8.380 nan 0.000 0.513 107 A N 0.490 123.284 122.820 -0.042 0.000 2.466 107 A HA 0.114 4.427 4.320 -0.012 0.000 0.238 107 A C 0.695 178.285 177.584 0.011 0.000 1.074 107 A CA -0.190 51.833 52.037 -0.022 0.000 0.774 107 A CB 0.209 19.174 19.000 -0.059 0.000 1.015 107 A HN 0.255 nan 8.150 nan 0.000 0.498 108 E N 0.621 120.856 120.200 0.058 0.000 2.760 108 E HA -0.074 4.269 4.350 -0.012 0.000 0.268 108 E C 0.457 177.075 176.600 0.030 0.000 0.935 108 E CA 0.937 57.374 56.400 0.062 0.000 0.960 108 E CB 0.210 29.981 29.700 0.119 0.000 0.931 108 E HN 0.631 nan 8.360 nan 0.000 0.483 109 E N 3.795 124.001 120.200 0.010 0.000 2.480 109 E HA -0.098 4.245 4.350 -0.012 0.000 0.258 109 E C -0.456 176.131 176.600 -0.022 0.000 0.984 109 E CA 0.553 56.943 56.400 -0.016 0.000 0.930 109 E CB 0.195 29.886 29.700 -0.014 0.000 0.936 109 E HN 0.545 nan 8.360 nan 0.000 0.466 110 D N 1.719 122.075 120.400 -0.074 0.000 3.044 110 D HA -0.132 4.501 4.640 -0.012 0.000 0.206 110 D C -0.928 175.315 176.300 -0.095 0.000 1.053 110 D CA 0.878 54.817 54.000 -0.102 0.000 0.990 110 D CB -1.183 39.599 40.800 -0.029 0.000 1.078 110 D HN 0.253 nan 8.370 nan 0.000 0.433 111 V N 0.565 120.442 119.914 -0.063 0.000 2.481 111 V HA 0.413 4.526 4.120 -0.012 0.000 0.286 111 V C 0.468 176.516 176.094 -0.075 0.000 1.042 111 V CA -0.674 61.656 62.300 0.051 0.000 0.928 111 V CB 1.118 33.044 31.823 0.173 0.000 0.986 111 V HN 0.007 nan 8.190 nan 0.000 0.462 112 W N 3.088 124.397 121.300 0.014 0.000 2.322 112 W HA 0.579 5.231 4.660 -0.013 0.000 0.307 112 W C -0.304 176.141 176.519 -0.124 0.000 1.220 112 W CA -0.371 56.949 57.345 -0.042 0.000 1.210 112 W CB 0.923 30.343 29.460 -0.066 0.000 1.223 112 W HN 0.301 nan 8.180 nan 0.000 0.511 113 V N 5.672 125.641 119.914 0.091 0.000 2.459 113 V HA 0.440 4.553 4.120 -0.012 0.000 0.295 113 V C -0.188 175.895 176.094 -0.017 0.000 1.029 113 V CA -1.090 61.172 62.300 -0.065 0.000 0.874 113 V CB 1.541 33.292 31.823 -0.120 0.000 0.985 113 V HN 0.334 nan 8.190 nan 0.000 0.438 114 I N 5.659 126.114 120.570 -0.192 0.000 2.405 114 I HA 0.446 4.608 4.170 -0.012 0.000 0.280 114 I C -0.596 175.485 176.117 -0.059 0.000 1.027 114 I CA -0.293 60.918 61.300 -0.149 0.000 1.161 114 I CB 1.464 39.185 38.000 -0.465 0.000 1.300 114 I HN 0.549 nan 8.210 nan 0.000 0.463 115 I N 6.218 126.830 120.570 0.070 0.000 2.336 115 I HA 0.280 4.443 4.170 -0.012 0.000 0.292 115 I C -0.327 175.903 176.117 0.188 0.000 0.991 115 I CA 0.073 61.421 61.300 0.081 0.000 1.227 115 I CB 0.802 38.787 38.000 -0.024 0.000 1.366 115 I HN 0.520 nan 8.210 nan 0.000 0.466 116 H N 7.907 127.022 119.070 0.074 0.000 2.556 116 H HA 0.373 4.927 4.556 -0.005 0.000 0.310 116 H C -1.461 173.962 175.328 0.159 0.000 1.057 116 H CA -1.053 55.044 56.048 0.082 0.000 1.264 116 H CB 1.151 30.942 29.762 0.049 0.000 1.404 116 H HN 0.475 nan 8.280 nan 0.000 0.462 117 L N 7.611 128.847 121.223 0.023 0.000 2.261 117 L HA 0.171 4.504 4.340 -0.012 0.000 0.289 117 L C -0.894 175.874 176.870 -0.171 0.000 1.059 117 L CA -0.250 54.535 54.840 -0.092 0.000 0.816 117 L CB -0.257 41.715 42.059 -0.146 0.000 1.191 117 L HN 0.570 nan 8.230 nan 0.000 0.431 118 Y N 2.304 122.370 120.300 -0.390 0.000 2.644 118 Y HA 0.818 5.367 4.550 -0.001 0.000 0.338 118 Y C -0.868 174.945 175.900 -0.145 0.000 1.119 118 Y CA -1.552 56.339 58.100 -0.347 0.000 1.060 118 Y CB 1.553 39.605 38.460 -0.681 0.000 1.294 118 Y HN 0.394 nan 8.280 nan 0.000 0.472 119 R N 0.915 121.395 120.500 -0.034 0.000 2.502 119 R HA 0.360 4.693 4.340 -0.012 0.000 0.300 119 R C 0.048 176.429 176.300 0.136 0.000 0.984 119 R CA -0.551 55.512 56.100 -0.062 0.000 0.882 119 R CB 2.106 32.406 30.300 -0.000 0.000 1.180 119 R HN 0.969 nan 8.270 nan 0.000 0.444 120 S N 0.318 116.094 115.700 0.128 0.000 2.465 120 S HA -0.107 4.356 4.470 -0.012 0.000 0.241 120 S C 1.230 175.893 174.600 0.104 0.000 1.000 120 S CA 1.383 59.689 58.200 0.177 0.000 0.964 120 S CB 0.111 63.397 63.200 0.145 0.000 0.763 120 S HN 0.627 nan 8.310 nan 0.000 0.512 121 S N 0.684 116.428 115.700 0.073 0.000 2.481 121 S HA 0.168 4.631 4.470 -0.012 0.000 0.231 121 S C 0.604 175.243 174.600 0.065 0.000 0.996 121 S CA 0.425 58.659 58.200 0.056 0.000 0.942 121 S CB -0.069 63.156 63.200 0.041 0.000 0.768 121 S HN 0.432 nan 8.310 nan 0.000 0.520 122 I N 3.271 123.893 120.570 0.087 0.000 2.328 122 I HA 0.201 4.364 4.170 -0.012 0.000 0.287 122 I C -1.637 174.532 176.117 0.086 0.000 1.012 122 I CA -2.440 58.913 61.300 0.088 0.000 1.195 122 I CB 1.908 39.972 38.000 0.107 0.000 1.350 122 I HN -0.092 nan 8.210 nan 0.000 0.464 123 P HA -0.238 nan 4.420 nan 0.000 0.216 123 P C 1.695 179.020 177.300 0.041 0.000 1.154 123 P CA 1.551 64.678 63.100 0.044 0.000 0.865 123 P CB 0.203 31.923 31.700 0.034 0.000 0.789 124 M N -0.927 118.706 119.600 0.054 0.000 2.149 124 M HA -0.164 4.309 4.480 -0.012 0.000 0.261 124 M C 2.240 178.581 176.300 0.067 0.000 1.064 124 M CA 1.644 56.975 55.300 0.052 0.000 1.102 124 M CB -1.215 31.426 32.600 0.068 0.000 1.369 124 M HN 0.050 nan 8.290 nan 0.000 0.408 125 C N 0.034 119.415 119.300 0.135 0.000 2.446 125 C HA -0.141 4.312 4.460 -0.012 0.000 0.277 125 C C 2.769 177.829 174.990 0.115 0.000 1.275 125 C CA 0.486 59.646 59.018 0.236 0.000 1.727 125 C CB -1.153 26.769 27.740 0.303 0.000 2.010 125 C HN 0.515 nan 8.230 nan 0.000 0.486 126 L N 0.242 121.500 121.223 0.058 0.000 2.013 126 L HA -0.207 4.126 4.340 -0.012 0.000 0.212 126 L C 2.571 179.389 176.870 -0.087 0.000 1.073 126 L CA 1.392 56.225 54.840 -0.011 0.000 0.753 126 L CB -0.796 41.266 42.059 0.005 0.000 0.890 126 L HN 0.339 nan 8.230 nan 0.000 0.432 127 L N -0.657 120.507 121.223 -0.099 0.000 2.046 127 L HA -0.152 4.181 4.340 -0.012 0.000 0.208 127 L C 2.347 178.990 176.870 -0.378 0.000 1.077 127 L CA 1.508 56.213 54.840 -0.225 0.000 0.747 127 L CB -0.311 41.666 42.059 -0.136 0.000 0.896 127 L HN -0.090 nan 8.230 nan 0.000 0.432 128 V N 0.253 120.035 119.914 -0.219 0.000 2.407 128 V HA -0.260 3.853 4.120 -0.012 0.000 0.248 128 V C 2.337 178.278 176.094 -0.254 0.000 1.055 128 V CA 1.811 63.963 62.300 -0.248 0.000 1.049 128 V CB -0.847 30.762 31.823 -0.357 0.000 0.662 128 V HN 0.531 nan 8.190 nan 0.000 0.455 129 N N -0.108 118.475 118.700 -0.195 0.000 2.244 129 N HA -0.146 4.587 4.740 -0.012 0.000 0.183 129 N C 1.895 177.317 175.510 -0.147 0.000 1.016 129 N CA 1.035 54.001 53.050 -0.141 0.000 0.866 129 N CB -0.222 38.156 38.487 -0.182 0.000 0.980 129 N HN 0.590 nan 8.380 nan 0.000 0.430 130 Q N 0.190 119.854 119.800 -0.226 0.000 2.020 130 Q HA -0.148 4.185 4.340 -0.012 0.000 0.202 130 Q C 1.580 177.504 176.000 -0.128 0.000 0.982 130 Q CA 1.122 56.799 55.803 -0.211 0.000 0.838 130 Q CB -0.565 27.989 28.738 -0.306 0.000 0.899 130 Q HN 0.600 nan 8.270 nan 0.000 0.423 131 H N 0.701 119.739 119.070 -0.053 0.000 2.389 131 H HA 0.002 4.553 4.556 -0.008 0.000 0.299 131 H C 2.296 177.595 175.328 -0.048 0.000 1.081 131 H CA 0.814 56.836 56.048 -0.044 0.000 1.345 131 H CB -0.342 29.399 29.762 -0.036 0.000 1.393 131 H HN 0.162 nan 8.280 nan 0.000 0.520 132 L N 0.213 121.470 121.223 0.058 0.000 2.141 132 L HA -0.122 4.211 4.340 -0.012 0.000 0.209 132 L C 2.458 179.245 176.870 -0.137 0.000 1.094 132 L CA 0.825 55.688 54.840 0.039 0.000 0.763 132 L CB -0.277 41.860 42.059 0.131 0.000 0.908 132 L HN 0.145 nan 8.230 nan 0.000 0.437 133 S N 0.062 115.704 115.700 -0.097 0.000 2.368 133 S HA -0.154 4.309 4.470 -0.012 0.000 0.225 133 S C 1.868 176.374 174.600 -0.156 0.000 1.030 133 S CA 1.042 59.169 58.200 -0.122 0.000 0.999 133 S CB -0.243 62.911 63.200 -0.076 0.000 0.844 133 S HN 0.168 nan 8.310 nan 0.000 0.459 134 L N 1.305 122.465 121.223 -0.105 0.000 2.093 134 L HA 0.124 4.457 4.340 -0.012 0.000 0.208 134 L C 2.038 178.819 176.870 -0.148 0.000 1.085 134 L CA 1.406 56.190 54.840 -0.093 0.000 0.755 134 L CB -1.091 40.955 42.059 -0.021 0.000 0.904 134 L HN 0.304 nan 8.230 nan 0.000 0.435 135 L N -1.435 119.690 121.223 -0.164 0.000 2.217 135 L HA -0.085 4.248 4.340 -0.012 0.000 0.211 135 L C 2.549 179.152 176.870 -0.445 0.000 1.107 135 L CA 0.749 55.524 54.840 -0.109 0.000 0.783 135 L CB -0.640 41.496 42.059 0.127 0.000 0.919 135 L HN 0.214 nan 8.230 nan 0.000 0.442 136 A N 0.438 122.679 122.820 -0.965 0.000 1.902 136 A HA -0.205 4.107 4.320 -0.012 0.000 0.217 136 A C 2.392 179.794 177.584 -0.303 0.000 1.181 136 A CA 1.481 52.899 52.037 -1.032 0.000 0.623 136 A CB -0.390 18.166 19.000 -0.740 0.000 0.818 136 A HN 0.313 nan 8.150 nan 0.000 0.443 137 R N -0.698 119.661 120.500 -0.236 0.000 2.115 137 R HA -0.069 4.264 4.340 -0.012 0.000 0.226 137 R C 2.259 178.457 176.300 -0.169 0.000 1.100 137 R CA 1.521 57.537 56.100 -0.139 0.000 0.980 137 R CB -0.179 30.048 30.300 -0.122 0.000 0.875 137 R HN 0.606 nan 8.270 nan 0.000 0.445 138 K N 0.009 120.239 120.400 -0.283 0.000 2.296 138 K HA -0.035 4.278 4.320 -0.012 0.000 0.200 138 K C -0.366 175.795 176.600 -0.733 0.000 1.048 138 K CA 0.868 56.828 56.287 -0.544 0.000 0.966 138 K CB 0.370 32.428 32.500 -0.736 0.000 0.754 138 K HN -0.009 nan 8.250 nan 0.000 0.466 139 F N 1.054 121.021 119.950 0.029 0.000 2.523 139 F HA 0.328 4.847 4.527 -0.013 0.000 0.322 139 F C -2.022 173.903 175.800 0.207 0.000 1.361 139 F CA -2.382 55.696 58.000 0.130 0.000 1.151 139 F CB 1.637 40.763 39.000 0.211 0.000 1.391 139 F HN -0.050 nan 8.300 nan 0.000 0.566 140 P HA -0.156 nan 4.420 nan 0.000 0.225 140 P C 1.128 178.663 177.300 0.391 0.000 1.148 140 P CA 1.281 64.546 63.100 0.275 0.000 0.779 140 P CB 0.512 32.293 31.700 0.135 0.000 0.780 141 E N -0.192 120.229 120.200 0.368 0.000 2.152 141 E HA -0.008 4.335 4.350 -0.012 0.000 0.192 141 E C 0.598 177.529 176.600 0.551 0.000 0.983 141 E CA 0.804 57.433 56.400 0.382 0.000 0.818 141 E CB -0.691 29.171 29.700 0.269 0.000 0.758 141 E HN 0.237 nan 8.360 nan 0.000 0.467 142 T N 1.577 116.418 114.554 0.479 0.000 2.889 142 T HA 0.166 4.509 4.350 -0.012 0.000 0.291 142 T C 0.270 175.046 174.700 0.128 0.000 0.995 142 T CA -0.249 62.030 62.100 0.298 0.000 1.092 142 T CB 1.533 70.483 68.868 0.136 0.000 0.954 142 T HN -0.118 nan 8.240 nan 0.000 0.506 143 K N 2.270 122.470 120.400 -0.333 0.000 2.234 143 K HA 0.358 4.671 4.320 -0.012 0.000 0.282 143 K C -1.308 175.076 176.600 -0.361 0.000 1.039 143 K CA -0.332 55.536 56.287 -0.698 0.000 0.928 143 K CB 0.350 32.303 32.500 -0.913 0.000 1.039 143 K HN 0.454 nan 8.250 nan 0.000 0.470 144 F N 4.818 124.640 119.950 -0.214 0.000 2.434 144 F HA 0.232 4.750 4.527 -0.015 0.000 0.355 144 F C -0.268 175.488 175.800 -0.073 0.000 1.115 144 F CA -0.799 57.153 58.000 -0.079 0.000 1.010 144 F CB 1.588 40.580 39.000 -0.014 0.000 1.234 144 F HN 0.180 nan 8.300 nan 0.000 0.439 145 V N 1.272 121.217 119.914 0.050 0.000 2.960 145 V HA 0.794 4.907 4.120 -0.012 0.000 0.315 145 V C -1.051 175.093 176.094 0.083 0.000 1.087 145 V CA -0.879 61.441 62.300 0.035 0.000 0.982 145 V CB 2.082 33.867 31.823 -0.062 0.000 1.039 145 V HN 0.638 nan 8.190 nan 0.000 0.437 146 K N 2.056 122.517 120.400 0.102 0.000 2.508 146 K HA 0.943 5.256 4.320 -0.012 0.000 0.260 146 K C -1.316 175.417 176.600 0.223 0.000 0.949 146 K CA -0.317 56.072 56.287 0.171 0.000 0.834 146 K CB 2.375 34.943 32.500 0.113 0.000 1.365 146 K HN 1.888 nan 8.250 nan 0.000 0.437 147 A N 2.857 125.845 122.820 0.280 0.000 2.566 147 A HA 0.487 4.800 4.320 -0.012 0.000 0.297 147 A C -0.980 176.457 177.584 -0.244 0.000 1.059 147 A CA -0.946 51.136 52.037 0.075 0.000 0.691 147 A CB 0.809 19.841 19.000 0.054 0.000 1.282 147 A HN 0.674 nan 8.150 nan 0.000 0.401 148 I N 3.488 123.792 120.570 -0.444 0.000 2.406 148 I HA 0.081 4.244 4.170 -0.012 0.000 0.293 148 I C 1.825 177.746 176.117 -0.327 0.000 1.101 148 I CA -0.378 60.551 61.300 -0.619 0.000 1.334 148 I CB 0.862 38.572 38.000 -0.483 0.000 1.421 148 I HN 0.609 nan 8.210 nan 0.000 0.513 149 V N 3.161 122.888 119.914 -0.313 0.000 2.428 149 V HA -0.355 3.758 4.120 -0.012 0.000 0.255 149 V C 1.909 177.891 176.094 -0.186 0.000 1.080 149 V CA 2.089 64.233 62.300 -0.261 0.000 1.083 149 V CB -1.099 30.523 31.823 -0.334 0.000 0.665 149 V HN 0.793 nan 8.190 nan 0.000 0.461 150 N N 1.646 120.253 118.700 -0.155 0.000 2.205 150 N HA -0.132 4.601 4.740 -0.012 0.000 0.186 150 N C 1.901 177.341 175.510 -0.117 0.000 1.015 150 N CA 1.984 54.962 53.050 -0.119 0.000 0.862 150 N CB -0.551 37.873 38.487 -0.104 0.000 0.986 150 N HN 0.844 nan 8.380 nan 0.000 0.429 151 S N -1.733 113.898 115.700 -0.116 0.000 2.575 151 S HA 0.154 4.617 4.470 -0.012 0.000 0.215 151 S C 1.680 176.232 174.600 -0.080 0.000 0.966 151 S CA -0.261 57.886 58.200 -0.089 0.000 0.911 151 S CB -0.295 62.862 63.200 -0.072 0.000 0.780 151 S HN 0.313 nan 8.310 nan 0.000 0.514 152 C N 0.661 119.900 119.300 -0.102 0.000 2.426 152 C HA 0.555 5.008 4.460 -0.012 0.000 0.318 152 C C 0.622 175.530 174.990 -0.137 0.000 1.451 152 C CA -0.415 58.536 59.018 -0.112 0.000 2.090 152 C CB -0.522 27.156 27.740 -0.103 0.000 2.151 152 C HN 0.566 nan 8.230 nan 0.000 0.608 153 I N 1.326 121.811 120.570 -0.143 0.000 2.439 153 I HA 0.278 4.441 4.170 -0.012 0.000 0.285 153 I C -0.374 175.707 176.117 -0.059 0.000 1.021 153 I CA 0.012 61.261 61.300 -0.085 0.000 1.091 153 I CB 1.150 39.128 38.000 -0.037 0.000 1.242 153 I HN 0.330 nan 8.210 nan 0.000 0.439 154 Q N 5.158 124.900 119.800 -0.096 0.000 2.373 154 Q HA 0.154 4.487 4.340 -0.012 0.000 0.255 154 Q C -0.139 175.772 176.000 -0.148 0.000 0.980 154 Q CA 0.197 55.872 55.803 -0.213 0.000 0.882 154 Q CB 0.334 28.859 28.738 -0.356 0.000 1.249 154 Q HN 0.724 nan 8.270 nan 0.000 0.438 155 H N -0.353 118.700 119.070 -0.029 0.000 2.862 155 H HA -0.258 4.292 4.556 -0.011 0.000 0.290 155 H C -1.274 173.926 175.328 -0.214 0.000 1.211 155 H CA 0.389 56.370 56.048 -0.112 0.000 1.140 155 H CB -1.936 27.757 29.762 -0.116 0.000 1.341 155 H HN 0.523 nan 8.280 nan 0.000 0.392 156 Y N 1.611 121.835 120.300 -0.127 0.000 2.511 156 Y HA 0.118 4.659 4.550 -0.014 0.000 0.332 156 Y C 0.964 176.769 175.900 -0.159 0.000 1.177 156 Y CA -0.022 58.006 58.100 -0.121 0.000 1.422 156 Y CB 0.379 38.816 38.460 -0.038 0.000 1.271 156 Y HN 0.233 nan 8.280 nan 0.000 0.550 157 H N 4.348 123.239 119.070 -0.298 0.000 2.548 157 H HA 0.067 4.618 4.556 -0.009 0.000 0.331 157 H C 0.820 176.086 175.328 -0.102 0.000 1.093 157 H CA -0.214 55.737 56.048 -0.162 0.000 1.367 157 H CB 0.910 30.562 29.762 -0.183 0.000 1.455 157 H HN 0.703 nan 8.280 nan 0.000 0.519 158 D N 1.891 122.360 120.400 0.116 0.000 2.172 158 D HA -0.218 4.415 4.640 -0.012 0.000 0.196 158 D C 1.426 177.775 176.300 0.081 0.000 0.999 158 D CA 1.806 55.866 54.000 0.101 0.000 0.856 158 D CB -0.224 40.628 40.800 0.085 0.000 0.934 158 D HN 0.770 nan 8.370 nan 0.000 0.453 159 N N -0.561 118.172 118.700 0.054 0.000 2.573 159 N HA -0.095 4.638 4.740 -0.012 0.000 0.187 159 N C 1.053 176.576 175.510 0.023 0.000 1.107 159 N CA 0.572 53.639 53.050 0.028 0.000 0.918 159 N CB -0.159 38.323 38.487 -0.008 0.000 0.966 159 N HN 0.057 nan 8.380 nan 0.000 0.448 160 C N 0.167 119.467 119.300 -0.001 0.000 2.855 160 C HA 0.382 4.835 4.460 -0.012 0.000 0.279 160 C C 0.349 175.453 174.990 0.191 0.000 1.270 160 C CA -0.712 58.317 59.018 0.017 0.000 1.702 160 C CB -1.457 26.125 27.740 -0.263 0.000 1.949 160 C HN 0.421 nan 8.230 nan 0.000 0.618 161 L N 1.502 122.835 121.223 0.184 0.000 2.331 161 L HA 0.441 4.774 4.340 -0.012 0.000 0.275 161 L C -2.409 174.564 176.870 0.171 0.000 1.022 161 L CA -1.791 53.181 54.840 0.221 0.000 0.812 161 L CB 1.142 43.334 42.059 0.221 0.000 1.257 161 L HN -0.209 nan 8.230 nan 0.000 0.435 162 P HA 0.147 nan 4.420 nan 0.000 0.272 162 P C -0.964 176.472 177.300 0.226 0.000 1.223 162 P CA -0.241 63.024 63.100 0.274 0.000 0.784 162 P CB 0.663 32.542 31.700 0.300 0.000 0.923 163 T N 2.690 117.372 114.554 0.214 0.000 2.786 163 T HA 0.579 4.922 4.350 -0.012 0.000 0.283 163 T C -0.050 174.657 174.700 0.013 0.000 0.992 163 T CA -0.262 61.855 62.100 0.028 0.000 0.954 163 T CB 0.098 68.888 68.868 -0.129 0.000 0.934 163 T HN 0.168 nan 8.240 nan 0.000 0.440 164 I N 3.647 124.206 120.570 -0.019 0.000 2.389 164 I HA 0.499 4.661 4.170 -0.012 0.000 0.288 164 I C -0.996 175.126 176.117 0.008 0.000 0.999 164 I CA -0.835 60.507 61.300 0.070 0.000 1.129 164 I CB 1.255 39.375 38.000 0.199 0.000 1.288 164 I HN 0.431 nan 8.210 nan 0.000 0.444 165 F N 5.179 125.309 119.950 0.300 0.000 2.480 165 F HA 0.581 5.102 4.527 -0.011 0.000 0.329 165 F C 0.088 176.059 175.800 0.284 0.000 1.091 165 F CA -1.083 57.080 58.000 0.271 0.000 0.972 165 F CB 1.802 41.063 39.000 0.434 0.000 1.150 165 F HN -0.012 nan 8.300 nan 0.000 0.467 166 V N 3.492 123.637 119.914 0.385 0.000 2.459 166 V HA 0.430 4.543 4.120 -0.012 0.000 0.295 166 V C -1.094 175.114 176.094 0.191 0.000 1.029 166 V CA -0.966 61.521 62.300 0.313 0.000 0.874 166 V CB 1.245 33.232 31.823 0.274 0.000 0.985 166 V HN 0.556 nan 8.190 nan 0.000 0.438 167 Y N 2.784 123.143 120.300 0.100 0.000 2.499 167 Y HA 0.691 5.234 4.550 -0.011 0.000 0.347 167 Y C 0.034 175.850 175.900 -0.141 0.000 0.987 167 Y CA -0.900 57.190 58.100 -0.016 0.000 1.044 167 Y CB 2.275 40.713 38.460 -0.037 0.000 1.245 167 Y HN 0.505 nan 8.280 nan 0.000 0.461 168 K N 2.286 122.602 120.400 -0.140 0.000 2.535 168 K HA 0.306 4.619 4.320 -0.012 0.000 0.251 168 K C -0.919 175.557 176.600 -0.207 0.000 0.942 168 K CA -0.523 55.553 56.287 -0.351 0.000 0.798 168 K CB 0.869 32.826 32.500 -0.905 0.000 1.267 168 K HN 0.797 nan 8.250 nan 0.000 0.434 169 N N 2.328 120.940 118.700 -0.146 0.000 2.740 169 N HA -0.199 4.534 4.740 -0.012 0.000 0.248 169 N C 0.392 175.886 175.510 -0.027 0.000 1.062 169 N CA 1.546 54.544 53.050 -0.085 0.000 0.704 169 N CB -1.256 37.165 38.487 -0.110 0.000 0.968 169 N HN 1.108 nan 8.380 nan 0.000 0.547 170 G N -1.429 107.398 108.800 0.044 0.000 2.166 170 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.260 170 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.260 170 G C -0.161 174.817 174.900 0.130 0.000 0.986 170 G CA 0.704 45.884 45.100 0.134 0.000 0.683 170 G HN 0.473 nan 8.290 nan 0.000 0.527 171 Q N -0.482 119.326 119.800 0.014 0.000 2.342 171 Q HA 0.583 4.916 4.340 -0.012 0.000 0.267 171 Q C 0.571 176.364 176.000 -0.345 0.000 1.038 171 Q CA -0.827 54.896 55.803 -0.133 0.000 0.832 171 Q CB 1.682 30.345 28.738 -0.125 0.000 1.323 171 Q HN 0.417 nan 8.270 nan 0.000 0.448 172 I N 2.710 122.987 120.570 -0.488 0.000 2.379 172 I HA 0.009 4.172 4.170 -0.012 0.000 0.290 172 I C 1.246 177.188 176.117 -0.292 0.000 1.063 172 I CA 0.039 60.970 61.300 -0.615 0.000 1.351 172 I CB 0.618 38.246 38.000 -0.620 0.000 1.410 172 I HN 0.477 nan 8.210 nan 0.000 0.505 173 E N 5.114 125.200 120.200 -0.189 0.000 2.276 173 E HA 0.240 4.583 4.350 -0.012 0.000 0.193 173 E C 0.326 176.901 176.600 -0.041 0.000 0.983 173 E CA 0.267 56.642 56.400 -0.041 0.000 0.861 173 E CB 0.743 30.527 29.700 0.140 0.000 0.817 173 E HN 0.715 nan 8.360 nan 0.000 0.485 174 A N 0.850 123.627 122.820 -0.071 0.000 2.589 174 A HA 0.597 4.910 4.320 -0.012 0.000 0.296 174 A C -1.219 176.259 177.584 -0.177 0.000 1.062 174 A CA -0.694 51.228 52.037 -0.191 0.000 0.686 174 A CB 1.634 20.504 19.000 -0.216 0.000 1.282 174 A HN -0.083 nan 8.150 nan 0.000 0.404 175 K N 0.862 121.059 120.400 -0.339 0.000 2.426 175 K HA 0.611 4.924 4.320 -0.012 0.000 0.254 175 K C -1.940 174.370 176.600 -0.482 0.000 0.936 175 K CA -0.102 56.123 56.287 -0.104 0.000 0.801 175 K CB 1.791 34.373 32.500 0.136 0.000 1.139 175 K HN 0.519 nan 8.250 nan 0.000 0.424 176 F N 3.867 123.871 119.950 0.089 0.000 2.434 176 F HA 0.465 4.984 4.527 -0.013 0.000 0.355 176 F C -0.065 175.748 175.800 0.022 0.000 1.115 176 F CA -0.729 57.302 58.000 0.051 0.000 1.010 176 F CB 0.939 39.960 39.000 0.036 0.000 1.234 176 F HN 0.184 nan 8.300 nan 0.000 0.439 177 I N 3.160 123.842 120.570 0.186 0.000 2.382 177 I HA 0.705 4.868 4.170 -0.012 0.000 0.286 177 I C 0.375 176.576 176.117 0.140 0.000 1.002 177 I CA -0.308 61.081 61.300 0.148 0.000 1.135 177 I CB 1.379 39.469 38.000 0.150 0.000 1.288 177 I HN 0.796 nan 8.210 nan 0.000 0.448 178 G N 4.958 113.842 108.800 0.139 0.000 2.756 178 G HA2 -0.194 3.759 3.960 -0.012 0.000 0.678 178 G HA3 -0.194 3.759 3.960 -0.012 0.000 0.678 178 G C 0.423 175.388 174.900 0.107 0.000 1.349 178 G CA -0.413 44.755 45.100 0.113 0.000 0.847 178 G HN 0.573 nan 8.290 nan 0.000 0.548 179 I N -0.143 120.478 120.570 0.085 0.000 2.179 179 I HA -0.142 4.021 4.170 -0.012 0.000 0.242 179 I C 2.857 179.015 176.117 0.067 0.000 1.088 179 I CA 1.754 63.097 61.300 0.071 0.000 1.357 179 I CB -0.321 37.714 38.000 0.058 0.000 1.051 179 I HN 0.513 nan 8.210 nan 0.000 0.409 180 I N 0.756 121.367 120.570 0.068 0.000 2.226 180 I HA -0.297 3.866 4.170 -0.012 0.000 0.245 180 I C 2.409 178.581 176.117 0.090 0.000 1.100 180 I CA 1.802 63.142 61.300 0.066 0.000 1.374 180 I CB -0.184 37.852 38.000 0.059 0.000 1.057 180 I HN 0.196 nan 8.210 nan 0.000 0.413 181 E N -0.981 119.295 120.200 0.127 0.000 2.112 181 E HA -0.138 4.205 4.350 -0.012 0.000 0.190 181 E C 2.115 178.830 176.600 0.192 0.000 0.979 181 E CA 1.195 57.721 56.400 0.210 0.000 0.814 181 E CB -0.136 29.720 29.700 0.261 0.000 0.762 181 E HN 0.492 nan 8.360 nan 0.000 0.460 182 C N 0.461 119.829 119.300 0.113 0.000 2.539 182 C HA 0.167 4.620 4.460 -0.012 0.000 0.271 182 C C 1.467 176.435 174.990 -0.035 0.000 1.412 182 C CA 0.553 59.570 59.018 -0.002 0.000 1.729 182 C CB -1.109 26.647 27.740 0.026 0.000 1.739 182 C HN 0.661 nan 8.230 nan 0.000 0.570 183 G N -0.012 108.794 108.800 0.010 0.000 2.288 183 G HA2 0.370 4.323 3.960 -0.012 0.000 0.205 183 G HA3 0.370 4.323 3.960 -0.012 0.000 0.205 183 G C 0.332 175.237 174.900 0.008 0.000 1.071 183 G CA -0.125 44.976 45.100 0.002 0.000 0.788 183 G HN 1.575 nan 8.290 nan 0.000 0.491 184 G N -1.076 107.738 108.800 0.023 0.000 2.856 184 G HA2 0.035 3.988 3.960 -0.012 0.000 0.674 184 G HA3 0.035 3.988 3.960 -0.012 0.000 0.674 184 G C 1.139 176.054 174.900 0.025 0.000 1.519 184 G CA 0.176 45.290 45.100 0.022 0.000 0.940 184 G HN 1.828 nan 8.290 nan 0.000 0.564 185 I N -1.334 119.251 120.570 0.025 0.000 2.286 185 I HA -0.018 4.145 4.170 -0.012 0.000 0.248 185 I C 0.947 177.081 176.117 0.028 0.000 1.115 185 I CA 1.498 62.815 61.300 0.028 0.000 1.392 185 I CB -0.365 37.650 38.000 0.025 0.000 1.065 185 I HN 0.440 nan 8.210 nan 0.000 0.418 186 N N 2.303 121.017 118.700 0.022 0.000 2.422 186 N HA 0.571 5.304 4.740 -0.012 0.000 0.264 186 N C -1.016 174.508 175.510 0.023 0.000 1.063 186 N CA -0.336 52.728 53.050 0.023 0.000 0.959 186 N CB 1.782 40.274 38.487 0.009 0.000 1.087 186 N HN 0.245 nan 8.380 nan 0.000 0.483 187 L N 1.566 122.819 121.223 0.051 0.000 2.596 187 L HA 0.429 4.761 4.340 -0.012 0.000 0.265 187 L C -1.413 175.476 176.870 0.032 0.000 0.962 187 L CA -0.610 54.252 54.840 0.037 0.000 0.891 187 L CB 1.231 43.327 42.059 0.062 0.000 1.248 187 L HN 0.310 nan 8.230 nan 0.000 0.410 188 K N 2.929 123.261 120.400 -0.113 0.000 2.087 188 K HA 0.413 4.726 4.320 -0.012 0.000 0.255 188 K C 0.756 177.029 176.600 -0.544 0.000 0.988 188 K CA -0.466 55.667 56.287 -0.256 0.000 0.915 188 K CB 1.270 33.689 32.500 -0.136 0.000 1.043 188 K HN 0.609 nan 8.250 nan 0.000 0.457 189 L N 2.130 122.932 121.223 -0.703 0.000 2.010 189 L HA -0.301 4.032 4.340 -0.012 0.000 0.219 189 L C 2.053 178.780 176.870 -0.237 0.000 1.077 189 L CA 1.987 56.494 54.840 -0.555 0.000 0.773 189 L CB -0.380 41.544 42.059 -0.225 0.000 0.892 189 L HN 0.858 nan 8.230 nan 0.000 0.436 190 E N -0.406 119.709 120.200 -0.141 0.000 2.268 190 E HA -0.236 4.107 4.350 -0.012 0.000 0.195 190 E C 1.684 178.280 176.600 -0.006 0.000 0.995 190 E CA 1.575 57.953 56.400 -0.036 0.000 0.836 190 E CB -0.562 29.122 29.700 -0.028 0.000 0.763 190 E HN 0.764 nan 8.360 nan 0.000 0.491 191 E N 0.586 120.742 120.200 -0.073 0.000 2.076 191 E HA -0.084 4.259 4.350 -0.012 0.000 0.190 191 E C 2.188 178.800 176.600 0.021 0.000 0.979 191 E CA 0.697 57.070 56.400 -0.044 0.000 0.807 191 E CB -0.169 29.473 29.700 -0.097 0.000 0.761 191 E HN 0.144 nan 8.360 nan 0.000 0.454 192 L N 1.856 123.049 121.223 -0.049 0.000 2.109 192 L HA -0.122 4.211 4.340 -0.012 0.000 0.207 192 L C 2.277 179.140 176.870 -0.011 0.000 1.086 192 L CA 1.743 56.551 54.840 -0.054 0.000 0.760 192 L CB -0.303 41.725 42.059 -0.051 0.000 0.910 192 L HN 0.064 nan 8.230 nan 0.000 0.437 193 E N -1.132 119.090 120.200 0.037 0.000 2.033 193 E HA -0.344 3.999 4.350 -0.012 0.000 0.199 193 E C 2.056 178.681 176.600 0.043 0.000 1.011 193 E CA 2.052 58.493 56.400 0.067 0.000 0.815 193 E CB -0.595 29.190 29.700 0.142 0.000 0.755 193 E HN 0.615 nan 8.360 nan 0.000 0.451 194 W N 1.423 122.676 121.300 -0.078 0.000 2.321 194 W HA -0.248 4.404 4.660 -0.013 0.000 0.306 194 W C 2.441 178.902 176.519 -0.096 0.000 1.217 194 W CA 2.303 59.601 57.345 -0.077 0.000 1.257 194 W CB -0.112 29.312 29.460 -0.060 0.000 1.145 194 W HN 0.032 nan 8.180 nan 0.000 0.509 195 K N -0.030 120.470 120.400 0.167 0.000 2.032 195 K HA -0.172 4.141 4.320 -0.012 0.000 0.209 195 K C 2.015 178.520 176.600 -0.158 0.000 1.048 195 K CA 2.000 58.286 56.287 -0.002 0.000 0.927 195 K CB -0.657 31.739 32.500 -0.174 0.000 0.712 195 K HN 0.228 nan 8.250 nan 0.000 0.441 196 L N -0.338 120.776 121.223 -0.182 0.000 2.217 196 L HA -0.049 4.284 4.340 -0.012 0.000 0.211 196 L C 2.311 179.016 176.870 -0.276 0.000 1.107 196 L CA 0.852 55.589 54.840 -0.173 0.000 0.783 196 L CB -0.371 41.583 42.059 -0.176 0.000 0.919 196 L HN 0.254 nan 8.230 nan 0.000 0.442 197 A N 1.050 123.665 122.820 -0.342 0.000 1.872 197 A HA -0.207 4.106 4.320 -0.012 0.000 0.214 197 A C 2.148 179.463 177.584 -0.448 0.000 1.187 197 A CA 1.463 53.245 52.037 -0.424 0.000 0.614 197 A CB -0.483 18.271 19.000 -0.410 0.000 0.826 197 A HN 0.574 nan 8.150 nan 0.000 0.442 198 E N -0.723 119.140 120.200 -0.562 0.000 2.409 198 E HA -0.036 4.307 4.350 -0.012 0.000 0.198 198 E C 1.203 177.643 176.600 -0.267 0.000 1.024 198 E CA 1.187 57.289 56.400 -0.497 0.000 0.861 198 E CB -0.114 29.160 29.700 -0.709 0.000 0.788 198 E HN 0.240 nan 8.360 nan 0.000 0.521 199 V N -0.279 119.507 119.914 -0.214 0.000 3.621 199 V HA 0.291 4.404 4.120 -0.012 0.000 0.263 199 V C 1.330 177.309 176.094 -0.192 0.000 1.272 199 V CA 0.943 63.180 62.300 -0.106 0.000 1.080 199 V CB 0.738 32.582 31.823 0.034 0.000 0.816 199 V HN 0.610 nan 8.190 nan 0.000 0.451 200 G N -0.638 107.913 108.800 -0.415 0.000 2.192 200 G HA2 -0.165 3.788 3.960 -0.012 0.000 0.193 200 G HA3 -0.165 3.788 3.960 -0.012 0.000 0.193 200 G C 0.927 174.926 174.900 -1.502 0.000 0.999 200 G CA 0.373 45.040 45.100 -0.722 0.000 0.659 200 G HN 0.785 nan 8.290 nan 0.000 0.503 201 A N -0.494 121.667 122.820 -1.099 0.000 1.969 201 A HA 0.516 4.829 4.320 -0.012 0.000 0.218 201 A C 1.098 178.156 177.584 -0.877 0.000 1.169 201 A CA 1.835 53.258 52.037 -1.024 0.000 0.635 201 A CB -0.313 18.461 19.000 -0.376 0.000 0.810 201 A HN 1.461 nan 8.150 nan 0.000 0.445 202 I N -2.281 117.847 120.570 -0.737 0.000 2.545 202 I HA 0.607 4.770 4.170 -0.012 0.000 0.292 202 I C -0.802 174.971 176.117 -0.574 0.000 1.040 202 I CA -1.063 59.813 61.300 -0.707 0.000 1.068 202 I CB 2.101 39.420 38.000 -1.135 0.000 1.251 202 I HN 0.228 nan 8.210 nan 0.000 0.424 203 Q N 3.057 122.669 119.800 -0.314 0.000 2.544 203 Q HA 0.770 5.103 4.340 -0.012 0.000 0.291 203 Q C -0.881 175.218 176.000 0.165 0.000 1.068 203 Q CA -0.679 55.071 55.803 -0.089 0.000 0.785 203 Q CB 1.890 30.584 28.738 -0.075 0.000 1.481 203 Q HN 0.839 nan 8.270 nan 0.000 0.430 204 T N -2.230 112.420 114.554 0.160 0.000 2.602 204 T HA 0.654 4.997 4.350 -0.012 0.000 0.235 204 T C -0.574 174.185 174.700 0.099 0.000 0.882 204 T CA -0.323 61.883 62.100 0.175 0.000 1.123 204 T CB 0.944 69.909 68.868 0.162 0.000 1.662 204 T HN 0.520 nan 8.240 nan 0.000 0.536 205 D N 0.000 120.443 120.400 0.072 0.000 6.856 205 D HA 0.000 4.633 4.640 -0.012 0.000 0.175 205 D CA 0.000 54.030 54.000 0.050 0.000 0.868 205 D CB 0.000 40.828 40.800 0.047 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683