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 3ljz_1_C DATA FIRST_RESID 104 DATA SEQUENCE ANVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYG 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 104 A HA 0.000 nan 4.320 nan 0.000 0.244 104 A C 0.000 177.537 177.584 -0.078 0.000 1.274 104 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 104 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 105 N N 0.034 118.667 118.700 -0.112 0.000 2.235 105 N HA 0.663 5.403 4.740 0.000 0.000 0.293 105 N C -0.393 174.995 175.510 -0.204 0.000 1.083 105 N CA -0.116 52.849 53.050 -0.141 0.000 0.801 105 N CB 2.408 40.801 38.487 -0.156 0.000 1.559 105 N HN 1.149 nan 8.380 nan 0.000 0.472 106 V N -1.366 118.442 119.914 -0.176 0.000 3.193 106 V HA 0.676 4.796 4.120 0.000 0.000 0.320 106 V C -0.021 175.934 176.094 -0.232 0.000 1.112 106 V CA -0.754 61.432 62.300 -0.190 0.000 1.026 106 V CB 0.631 32.420 31.823 -0.057 0.000 1.128 106 V HN 0.408 nan 8.190 nan 0.000 0.452 107 F N 1.380 121.317 119.950 -0.022 0.000 2.410 107 F HA 0.526 5.054 4.527 0.000 0.000 0.334 107 F C -1.461 174.321 175.800 -0.029 0.000 1.134 107 F CA -1.411 56.574 58.000 -0.024 0.000 1.227 107 F CB 0.458 39.444 39.000 -0.023 0.000 1.194 107 F HN 0.462 nan 8.300 nan 0.000 0.571 108 P HA 0.237 nan 4.420 nan 0.000 0.276 108 P C -0.307 177.027 177.300 0.056 0.000 1.264 108 P CA -0.330 62.819 63.100 0.081 0.000 0.769 108 P CB 0.353 32.090 31.700 0.061 0.000 0.840 109 R N 2.255 122.760 120.500 0.008 0.000 2.740 109 R HA 0.214 4.554 4.340 0.000 0.000 0.263 109 R C 0.347 176.620 176.300 -0.045 0.000 0.997 109 R CA 0.417 56.508 56.100 -0.015 0.000 1.108 109 R CB -1.045 29.238 30.300 -0.027 0.000 0.969 109 R HN 0.577 nan 8.270 nan 0.000 0.431 110 T N 2.158 116.672 114.554 -0.066 0.000 3.009 110 T HA 0.421 4.771 4.350 0.000 0.000 0.346 110 T C 0.253 174.878 174.700 -0.125 0.000 1.092 110 T CA -0.224 61.806 62.100 -0.115 0.000 1.080 110 T CB 0.726 69.527 68.868 -0.112 0.000 1.037 110 T HN 0.536 nan 8.240 nan 0.000 0.487 111 L N 4.201 125.336 121.223 -0.146 0.000 2.638 111 L HA 0.636 4.976 4.340 0.000 0.000 0.195 111 L C 0.111 176.876 176.870 -0.175 0.000 1.065 111 L CA 0.909 55.666 54.840 -0.137 0.000 0.859 111 L CB 0.276 42.268 42.059 -0.113 0.000 1.269 111 L HN 0.562 nan 8.230 nan 0.000 0.484 112 K N -2.270 118.011 120.400 -0.198 0.000 2.548 112 K HA 0.249 4.569 4.320 0.000 0.000 0.282 112 K C -1.784 174.746 176.600 -0.117 0.000 1.006 112 K CA -0.799 55.382 56.287 -0.176 0.000 0.892 112 K CB 0.173 32.470 32.500 -0.337 0.000 1.499 112 K HN -0.073 nan 8.250 nan 0.000 0.433 113 W N 1.802 123.238 121.300 0.228 0.000 2.253 113 W HA 0.095 4.755 4.660 0.000 0.000 0.322 113 W C 1.287 177.901 176.519 0.159 0.000 1.342 113 W CA 0.071 57.528 57.345 0.187 0.000 1.218 113 W CB 1.191 30.760 29.460 0.183 0.000 1.205 113 W HN 0.789 nan 8.180 nan 0.000 0.551 114 S N 1.621 117.503 115.700 0.304 0.000 2.593 114 S HA 0.046 4.516 4.470 0.000 0.000 0.217 114 S C 0.199 174.902 174.600 0.172 0.000 0.966 114 S CA -0.249 58.060 58.200 0.181 0.000 0.914 114 S CB -0.414 62.850 63.200 0.106 0.000 0.776 114 S HN 0.512 nan 8.310 nan 0.000 0.523 115 K N -0.535 119.991 120.400 0.210 0.000 2.385 115 K HA 0.542 4.862 4.320 0.000 0.000 0.248 115 K C 0.083 176.710 176.600 0.045 0.000 0.955 115 K CA -1.088 55.258 56.287 0.099 0.000 0.816 115 K CB 1.092 33.624 32.500 0.054 0.000 1.250 115 K HN -0.180 nan 8.250 nan 0.000 0.434 116 M N 0.512 120.095 119.600 -0.027 0.000 2.501 116 M HA 0.094 4.574 4.480 0.000 0.000 0.261 116 M C -0.226 175.922 176.300 -0.253 0.000 1.129 116 M CA 0.564 55.798 55.300 -0.109 0.000 1.126 116 M CB -0.676 31.887 32.600 -0.062 0.000 1.359 116 M HN 0.579 nan 8.290 nan 0.000 0.471 117 N N 1.725 120.293 118.700 -0.219 0.000 2.527 117 N HA 0.417 5.158 4.740 0.000 0.000 0.236 117 N C -0.991 174.328 175.510 -0.318 0.000 0.999 117 N CA -0.042 52.846 53.050 -0.270 0.000 0.935 117 N CB 1.730 40.116 38.487 -0.169 0.000 1.132 117 N HN 0.179 nan 8.380 nan 0.000 0.511 118 L N 1.105 122.047 121.223 -0.470 0.000 2.334 118 L HA 0.518 4.858 4.340 0.000 0.000 0.272 118 L C 0.847 177.539 176.870 -0.298 0.000 1.020 118 L CA -0.758 53.802 54.840 -0.467 0.000 0.812 118 L CB 1.770 43.436 42.059 -0.655 0.000 1.264 118 L HN 0.392 nan 8.230 nan 0.000 0.439 119 T N -1.548 112.854 114.554 -0.253 0.000 2.885 119 T HA 0.669 5.019 4.350 0.000 0.000 0.285 119 T C -0.842 173.786 174.700 -0.119 0.000 1.019 119 T CA -0.642 61.345 62.100 -0.188 0.000 1.010 119 T CB 1.543 70.306 68.868 -0.174 0.000 1.022 119 T HN 0.494 nan 8.240 nan 0.000 0.466 120 Y N -0.201 119.946 120.300 -0.256 0.000 2.576 120 Y HA 0.827 5.377 4.550 0.000 0.000 0.346 120 Y C -0.609 175.205 175.900 -0.144 0.000 1.018 120 Y CA -1.559 56.408 58.100 -0.220 0.000 1.050 120 Y CB 1.827 40.085 38.460 -0.337 0.000 1.280 120 Y HN 0.936 nan 8.280 nan 0.000 0.474 121 R N 3.344 123.862 120.500 0.030 0.000 2.532 121 R HA 0.585 4.925 4.340 0.000 0.000 0.297 121 R C -1.875 174.460 176.300 0.058 0.000 0.984 121 R CA -0.758 55.325 56.100 -0.030 0.000 0.884 121 R CB 1.377 31.669 30.300 -0.014 0.000 1.182 121 R HN 0.963 nan 8.270 nan 0.000 0.442 122 I N 5.800 126.392 120.570 0.036 0.000 2.294 122 I HA 0.074 4.244 4.170 0.000 0.000 0.295 122 I C 1.191 177.314 176.117 0.009 0.000 1.098 122 I CA -0.359 60.935 61.300 -0.010 0.000 1.277 122 I CB 1.471 39.425 38.000 -0.077 0.000 1.434 122 I HN 0.530 nan 8.210 nan 0.000 0.498 123 V N 5.691 125.636 119.914 0.051 0.000 2.379 123 V HA -0.143 3.977 4.120 0.000 0.000 0.245 123 V C 0.623 176.803 176.094 0.144 0.000 1.044 123 V CA 1.512 63.873 62.300 0.102 0.000 1.036 123 V CB -0.881 31.011 31.823 0.115 0.000 0.664 123 V HN 0.987 nan 8.190 nan 0.000 0.453 124 N N -2.341 116.450 118.700 0.151 0.000 2.972 124 N HA 0.397 5.137 4.740 0.000 0.000 0.262 124 N C -1.578 174.061 175.510 0.215 0.000 1.478 124 N CA -0.868 52.331 53.050 0.249 0.000 0.841 124 N CB 1.148 39.778 38.487 0.238 0.000 1.512 124 N HN 0.006 nan 8.380 nan 0.000 0.548 125 Y N -1.294 119.066 120.300 0.101 0.000 2.477 125 Y HA 0.541 5.091 4.550 0.000 0.000 0.347 125 Y C 0.567 176.211 175.900 -0.426 0.000 0.981 125 Y CA -0.841 57.185 58.100 -0.123 0.000 1.033 125 Y CB 2.316 40.717 38.460 -0.100 0.000 1.245 125 Y HN 0.650 nan 8.280 nan 0.000 0.455 126 T N 3.516 117.485 114.554 -0.976 0.000 2.926 126 T HA 0.125 4.475 4.350 0.000 0.000 0.307 126 T C -1.686 172.895 174.700 -0.199 0.000 1.059 126 T CA -1.302 60.389 62.100 -0.683 0.000 1.122 126 T CB 0.617 68.947 68.868 -0.896 0.000 0.972 126 T HN 0.456 nan 8.240 nan 0.000 0.545 127 P HA 0.068 nan 4.420 nan 0.000 0.226 127 P C 0.672 177.966 177.300 -0.010 0.000 1.153 127 P CA 0.503 63.592 63.100 -0.018 0.000 0.777 127 P CB 0.177 31.877 31.700 0.000 0.000 0.794 128 D N -1.176 119.223 120.400 -0.002 0.000 2.269 128 D HA 0.039 4.679 4.640 0.000 0.000 0.208 128 D C 0.921 177.234 176.300 0.022 0.000 0.963 128 D CA 1.073 55.089 54.000 0.028 0.000 0.864 128 D CB -0.005 40.850 40.800 0.092 0.000 0.936 128 D HN 0.255 nan 8.370 nan 0.000 0.505 129 M N -0.848 118.758 119.600 0.010 0.000 2.593 129 M HA 0.215 4.695 4.480 0.000 0.000 0.290 129 M C -0.086 176.232 176.300 0.030 0.000 1.244 129 M CA -0.794 54.515 55.300 0.016 0.000 0.857 129 M CB 2.576 35.182 32.600 0.010 0.000 1.738 129 M HN -0.266 nan 8.290 nan 0.000 0.461 130 T N -2.846 111.725 114.554 0.028 0.000 2.860 130 T HA 0.158 4.508 4.350 0.000 0.000 0.299 130 T C 0.892 175.676 174.700 0.140 0.000 1.045 130 T CA -0.137 61.980 62.100 0.028 0.000 1.071 130 T CB 0.505 69.370 68.868 -0.005 0.000 0.985 130 T HN 0.607 nan 8.240 nan 0.000 0.537 131 H N 0.872 119.904 119.070 -0.063 0.000 2.289 131 H HA -0.088 4.468 4.556 0.000 0.000 0.294 131 H C 2.638 178.039 175.328 0.122 0.000 1.095 131 H CA 2.090 58.093 56.048 -0.076 0.000 1.256 131 H CB -0.846 28.748 29.762 -0.281 0.000 1.359 131 H HN 0.737 nan 8.280 nan 0.000 0.487 132 S N -0.062 115.754 115.700 0.194 0.000 2.368 132 S HA -0.162 4.308 4.470 0.000 0.000 0.225 132 S C 1.996 176.659 174.600 0.104 0.000 1.030 132 S CA 1.470 59.754 58.200 0.140 0.000 0.999 132 S CB -0.048 63.200 63.200 0.081 0.000 0.844 132 S HN 0.523 nan 8.310 nan 0.000 0.459 133 E N -0.024 120.219 120.200 0.071 0.000 2.077 133 E HA -0.096 4.255 4.350 0.000 0.000 0.193 133 E C 2.116 178.703 176.600 -0.022 0.000 0.989 133 E CA 1.395 57.809 56.400 0.024 0.000 0.800 133 E CB -0.162 29.546 29.700 0.013 0.000 0.746 133 E HN 0.362 nan 8.360 nan 0.000 0.452 134 V N 1.324 121.238 119.914 -0.001 0.000 2.358 134 V HA -0.258 3.862 4.120 0.000 0.000 0.246 134 V C 1.963 177.947 176.094 -0.185 0.000 1.047 134 V CA 1.916 64.108 62.300 -0.180 0.000 1.035 134 V CB -0.424 31.390 31.823 -0.016 0.000 0.658 134 V HN 0.230 nan 8.190 nan 0.000 0.452 135 E N -0.115 120.161 120.200 0.128 0.000 2.051 135 E HA -0.225 4.125 4.350 0.000 0.000 0.192 135 E C 2.341 179.049 176.600 0.180 0.000 0.991 135 E CA 1.252 57.797 56.400 0.241 0.000 0.799 135 E CB -0.177 29.692 29.700 0.282 0.000 0.748 135 E HN 0.506 nan 8.360 nan 0.000 0.449 136 K N 0.329 120.786 120.400 0.096 0.000 2.063 136 K HA -0.163 4.158 4.320 0.000 0.000 0.208 136 K C 2.220 178.834 176.600 0.024 0.000 1.048 136 K CA 1.132 57.455 56.287 0.060 0.000 0.928 136 K CB -0.182 32.327 32.500 0.016 0.000 0.713 136 K HN 0.078 nan 8.250 nan 0.000 0.442 137 A N 0.883 123.666 122.820 -0.062 0.000 1.902 137 A HA -0.157 4.163 4.320 0.000 0.000 0.217 137 A C 1.900 179.527 177.584 0.073 0.000 1.181 137 A CA 1.403 53.399 52.037 -0.068 0.000 0.623 137 A CB -0.614 18.238 19.000 -0.248 0.000 0.818 137 A HN 0.173 nan 8.150 nan 0.000 0.443 138 F N -0.015 119.989 119.950 0.090 0.000 2.206 138 F HA 0.001 4.528 4.527 0.000 0.000 0.298 138 F C 2.195 178.092 175.800 0.162 0.000 1.090 138 F CA 1.219 59.277 58.000 0.097 0.000 1.323 138 F CB -0.554 38.513 39.000 0.111 0.000 1.028 138 F HN 0.215 nan 8.300 nan 0.000 0.492 139 K N 0.758 121.392 120.400 0.389 0.000 2.025 139 K HA -0.207 4.113 4.320 0.000 0.000 0.207 139 K C 2.274 179.042 176.600 0.280 0.000 1.049 139 K CA 1.392 57.893 56.287 0.357 0.000 0.933 139 K CB -0.138 32.538 32.500 0.293 0.000 0.714 139 K HN 0.093 nan 8.250 nan 0.000 0.438 140 K N 0.020 120.538 120.400 0.196 0.000 2.103 140 K HA -0.138 4.182 4.320 0.000 0.000 0.207 140 K C 1.915 178.738 176.600 0.371 0.000 1.048 140 K CA 1.247 57.617 56.287 0.139 0.000 0.930 140 K CB -0.123 32.253 32.500 -0.207 0.000 0.716 140 K HN 0.234 nan 8.250 nan 0.000 0.444 141 A N 0.381 123.463 122.820 0.436 0.000 1.898 141 A HA -0.109 4.212 4.320 0.000 0.000 0.216 141 A C 1.833 179.541 177.584 0.207 0.000 1.181 141 A CA 1.135 53.344 52.037 0.287 0.000 0.620 141 A CB -0.662 18.382 19.000 0.073 0.000 0.819 141 A HN 0.306 nan 8.150 nan 0.000 0.442 142 F N 0.125 120.201 119.950 0.209 0.000 2.186 142 F HA -0.069 4.458 4.527 0.000 0.000 0.299 142 F C 2.195 178.049 175.800 0.090 0.000 1.090 142 F CA 1.657 59.575 58.000 -0.138 0.000 1.307 142 F CB -0.240 38.359 39.000 -0.668 0.000 1.019 142 F HN 0.193 nan 8.300 nan 0.000 0.489 143 K N 0.407 120.996 120.400 0.315 0.000 2.211 143 K HA -0.105 4.215 4.320 0.000 0.000 0.203 143 K C 1.984 178.695 176.600 0.185 0.000 1.050 143 K CA 0.796 57.239 56.287 0.259 0.000 0.945 143 K CB -0.143 32.477 32.500 0.200 0.000 0.732 143 K HN 0.083 nan 8.250 nan 0.000 0.451 144 V N 0.196 120.177 119.914 0.111 0.000 2.324 144 V HA -0.269 3.851 4.120 0.000 0.000 0.250 144 V C 1.546 177.513 176.094 -0.211 0.000 1.060 144 V CA 2.086 64.317 62.300 -0.115 0.000 1.042 144 V CB -0.478 31.129 31.823 -0.360 0.000 0.650 144 V HN 0.485 nan 8.190 nan 0.000 0.450 145 W N -0.253 121.176 121.300 0.215 0.000 2.630 145 W HA 0.002 4.662 4.660 0.000 0.000 0.271 145 W C 2.789 179.454 176.519 0.242 0.000 1.244 145 W CA 0.733 58.209 57.345 0.219 0.000 1.353 145 W CB -0.487 29.113 29.460 0.233 0.000 1.080 145 W HN 0.249 nan 8.180 nan 0.000 0.594 146 S N -0.311 115.698 115.700 0.515 0.000 2.423 146 S HA -0.170 4.301 4.470 0.000 0.000 0.231 146 S C 1.212 175.942 174.600 0.217 0.000 1.014 146 S CA 1.459 59.877 58.200 0.364 0.000 0.965 146 S CB -0.472 62.964 63.200 0.393 0.000 0.785 146 S HN 0.073 nan 8.310 nan 0.000 0.495 147 D N 1.487 122.000 120.400 0.188 0.000 2.312 147 D HA -0.003 4.637 4.640 0.000 0.000 0.211 147 D C 1.722 178.088 176.300 0.110 0.000 0.964 147 D CA 1.163 55.236 54.000 0.121 0.000 0.877 147 D CB 0.137 40.988 40.800 0.086 0.000 0.924 147 D HN 0.592 nan 8.370 nan 0.000 0.515 148 V N -2.857 117.145 119.914 0.147 0.000 3.477 148 V HA 0.324 4.444 4.120 0.000 0.000 0.297 148 V C 0.516 176.713 176.094 0.172 0.000 1.433 148 V CA 0.214 62.599 62.300 0.143 0.000 1.052 148 V CB 0.053 31.963 31.823 0.145 0.000 0.895 148 V HN 0.057 nan 8.190 nan 0.000 0.438 149 T N -3.332 111.328 114.554 0.176 0.000 2.865 149 T HA 0.632 4.982 4.350 0.000 0.000 0.294 149 T C -2.684 172.074 174.700 0.097 0.000 1.119 149 T CA -1.245 60.950 62.100 0.158 0.000 1.007 149 T CB 1.748 70.711 68.868 0.159 0.000 1.225 149 T HN 0.017 nan 8.240 nan 0.000 0.515 150 P HA 0.271 nan 4.420 nan 0.000 0.249 150 P C 0.136 177.403 177.300 -0.055 0.000 1.241 150 P CA -0.199 62.916 63.100 0.025 0.000 0.781 150 P CB -0.201 31.525 31.700 0.044 0.000 1.088 151 L N 0.760 121.912 121.223 -0.119 0.000 2.456 151 L HA 0.107 4.447 4.340 0.000 0.000 0.272 151 L C 0.771 177.401 176.870 -0.400 0.000 1.189 151 L CA 0.434 55.068 54.840 -0.344 0.000 0.846 151 L CB -0.058 41.726 42.059 -0.459 0.000 1.111 151 L HN 0.009 nan 8.230 nan 0.000 0.475 152 N N 2.825 121.169 118.700 -0.593 0.000 2.238 152 N HA 0.549 5.289 4.740 0.000 0.000 0.302 152 N C -1.317 173.727 175.510 -0.778 0.000 1.072 152 N CA -0.446 52.324 53.050 -0.467 0.000 0.792 152 N CB 2.340 40.688 38.487 -0.231 0.000 1.425 152 N HN 0.222 nan 8.380 nan 0.000 0.478 153 F N 0.245 120.112 119.950 -0.139 0.000 2.518 153 F HA 0.392 4.919 4.527 0.000 0.000 0.323 153 F C 0.566 176.294 175.800 -0.119 0.000 1.129 153 F CA -0.688 57.175 58.000 -0.227 0.000 0.920 153 F CB 2.034 40.751 39.000 -0.473 0.000 1.160 153 F HN 0.265 nan 8.300 nan 0.000 0.440 154 T N -0.073 114.462 114.554 -0.032 0.000 2.876 154 T HA 0.570 4.920 4.350 0.000 0.000 0.289 154 T C -0.734 173.692 174.700 -0.457 0.000 1.014 154 T CA -1.054 60.959 62.100 -0.146 0.000 0.986 154 T CB 2.125 70.915 68.868 -0.129 0.000 1.021 154 T HN 0.688 nan 8.240 nan 0.000 0.458 155 R N 2.152 122.286 120.500 -0.609 0.000 2.297 155 R HA 0.615 4.955 4.340 0.000 0.000 0.308 155 R C -0.813 175.152 176.300 -0.558 0.000 1.029 155 R CA -0.729 54.786 56.100 -0.975 0.000 0.929 155 R CB 0.441 30.224 30.300 -0.862 0.000 1.046 155 R HN 0.679 nan 8.270 nan 0.000 0.461 156 L N 3.888 124.815 121.223 -0.494 0.000 2.325 156 L HA 0.332 4.672 4.340 0.000 0.000 0.278 156 L C 1.021 177.706 176.870 -0.307 0.000 1.023 156 L CA -0.895 53.775 54.840 -0.284 0.000 0.811 156 L CB 1.882 43.844 42.059 -0.161 0.000 1.249 156 L HN 0.728 nan 8.230 nan 0.000 0.431 157 H N -0.033 119.008 119.070 -0.048 0.000 2.563 157 H HA 0.226 4.783 4.556 0.000 0.000 0.264 157 H C -0.622 174.716 175.328 0.017 0.000 0.957 157 H CA 0.367 56.415 56.048 -0.000 0.000 1.173 157 H CB 0.843 30.613 29.762 0.013 0.000 1.420 157 H HN 0.587 nan 8.280 nan 0.000 0.551 158 D N -1.035 119.419 120.400 0.090 0.000 2.599 158 D HA 0.368 5.008 4.640 0.000 0.000 0.252 158 D C 0.672 176.993 176.300 0.035 0.000 1.232 158 D CA 0.281 54.322 54.000 0.068 0.000 0.819 158 D CB 2.860 43.702 40.800 0.069 0.000 1.401 158 D HN 0.319 nan 8.370 nan 0.000 0.429 159 G N 0.170 108.991 108.800 0.036 0.000 2.642 159 G HA2 -0.184 3.776 3.960 0.000 0.000 0.231 159 G HA3 -0.184 3.776 3.960 0.000 0.000 0.231 159 G C -0.742 174.171 174.900 0.023 0.000 1.338 159 G CA -0.709 44.406 45.100 0.025 0.000 0.883 159 G HN 0.446 nan 8.290 nan 0.000 0.570 160 I N 1.948 122.528 120.570 0.016 0.000 2.325 160 I HA 0.608 4.778 4.170 0.000 0.000 0.291 160 I C 1.110 177.230 176.117 0.005 0.000 1.019 160 I CA 0.087 61.399 61.300 0.021 0.000 1.302 160 I CB 0.145 38.158 38.000 0.020 0.000 1.401 160 I HN 1.091 nan 8.210 nan 0.000 0.485 161 A N 5.574 128.400 122.820 0.010 0.000 2.313 161 A HA 0.488 4.808 4.320 0.000 0.000 0.323 161 A C 0.840 178.426 177.584 0.003 0.000 1.133 161 A CA -0.548 51.477 52.037 -0.020 0.000 0.847 161 A CB 0.909 19.887 19.000 -0.036 0.000 1.308 161 A HN 0.690 nan 8.150 nan 0.000 0.475 162 D N -0.139 120.219 120.400 -0.069 0.000 2.117 162 D HA -0.050 4.590 4.640 0.000 0.000 0.197 162 D C 0.143 176.466 176.300 0.039 0.000 0.987 162 D CA 1.766 55.704 54.000 -0.103 0.000 0.829 162 D CB 0.041 40.528 40.800 -0.521 0.000 0.961 162 D HN 0.459 nan 8.370 nan 0.000 0.460 163 I N 1.772 122.351 120.570 0.015 0.000 2.405 163 I HA 0.114 4.284 4.170 0.000 0.000 0.280 163 I C -0.313 175.882 176.117 0.130 0.000 1.027 163 I CA -0.363 61.003 61.300 0.110 0.000 1.161 163 I CB 1.363 39.394 38.000 0.051 0.000 1.300 163 I HN -0.298 nan 8.210 nan 0.000 0.463 164 M N 7.197 126.899 119.600 0.170 0.000 2.108 164 M HA 0.473 4.953 4.480 0.000 0.000 0.354 164 M C -0.409 176.005 176.300 0.189 0.000 1.229 164 M CA -0.210 55.192 55.300 0.169 0.000 1.081 164 M CB 1.177 33.897 32.600 0.202 0.000 1.606 164 M HN 0.389 nan 8.290 nan 0.000 0.467 165 I N 3.062 123.704 120.570 0.121 0.000 2.354 165 I HA 0.395 4.565 4.170 0.000 0.000 0.292 165 I C 0.091 176.249 176.117 0.067 0.000 0.989 165 I CA -0.241 61.098 61.300 0.064 0.000 1.188 165 I CB 1.637 39.520 38.000 -0.194 0.000 1.342 165 I HN 0.747 nan 8.210 nan 0.000 0.457 166 S N 5.058 120.822 115.700 0.107 0.000 2.588 166 S HA 0.685 5.155 4.470 0.000 0.000 0.275 166 S C -1.035 173.524 174.600 -0.069 0.000 1.130 166 S CA -0.823 57.418 58.200 0.068 0.000 0.855 166 S CB 1.675 64.927 63.200 0.085 0.000 1.116 166 S HN 0.270 nan 8.310 nan 0.000 0.472 167 F N 0.605 120.610 119.950 0.093 0.000 2.443 167 F HA 0.828 5.355 4.527 0.000 0.000 0.335 167 F C 1.017 176.840 175.800 0.038 0.000 1.104 167 F CA 0.169 58.213 58.000 0.072 0.000 1.013 167 F CB 2.251 41.280 39.000 0.047 0.000 1.136 167 F HN 1.109 nan 8.300 nan 0.000 0.470 168 G N 2.172 111.075 108.800 0.171 0.000 2.649 168 G HA2 0.706 4.666 3.960 0.000 0.000 0.290 168 G HA3 0.706 4.666 3.960 0.000 0.000 0.290 168 G C -1.817 173.188 174.900 0.174 0.000 1.426 168 G CA -0.866 44.304 45.100 0.117 0.000 0.794 168 G HN 0.752 nan 8.290 nan 0.000 0.483 169 I N -3.100 117.601 120.570 0.218 0.000 2.828 169 I HA 0.723 4.893 4.170 0.000 0.000 0.302 169 I C 0.343 176.648 176.117 0.313 0.000 1.101 169 I CA -1.091 60.368 61.300 0.265 0.000 1.031 169 I CB 2.352 40.452 38.000 0.166 0.000 1.231 169 I HN 0.586 nan 8.210 nan 0.000 0.427 170 K N 1.553 122.151 120.400 0.330 0.000 1.931 170 K HA -0.292 4.029 4.320 0.000 0.000 0.126 170 K C 0.134 176.882 176.600 0.246 0.000 1.372 170 K CA 1.587 58.021 56.287 0.245 0.000 0.483 170 K CB -1.162 31.428 32.500 0.150 0.000 0.562 170 K HN 0.992 nan 8.250 nan 0.000 0.923 171 E N 3.271 123.537 120.200 0.110 0.000 2.217 171 E HA 0.044 4.395 4.350 0.000 0.000 0.279 171 E C 0.588 177.177 176.600 -0.017 0.000 1.068 171 E CA 0.269 56.649 56.400 -0.033 0.000 0.882 171 E CB 0.080 29.735 29.700 -0.073 0.000 1.039 171 E HN 0.542 nan 8.360 nan 0.000 0.418 172 H N 3.163 122.158 119.070 -0.126 0.000 2.767 172 H HA 0.360 4.916 4.556 0.000 0.000 0.260 172 H C 0.698 175.930 175.328 -0.160 0.000 1.172 172 H CA 0.037 56.022 56.048 -0.106 0.000 1.048 172 H CB 0.537 30.262 29.762 -0.061 0.000 1.697 172 H HN 0.625 nan 8.280 nan 0.000 0.606 173 G N 2.331 110.865 108.800 -0.443 0.000 2.183 173 G HA2 -0.245 3.715 3.960 0.000 0.000 0.168 173 G HA3 -0.245 3.715 3.960 0.000 0.000 0.168 173 G C 0.092 174.747 174.900 -0.408 0.000 1.008 173 G CA 0.212 45.096 45.100 -0.361 0.000 0.677 173 G HN 0.525 nan 8.290 nan 0.000 0.498 174 D N -0.963 119.090 120.400 -0.578 0.000 2.527 174 D HA 0.323 4.963 4.640 0.000 0.000 0.224 174 D C 1.101 177.044 176.300 -0.595 0.000 1.217 174 D CA -0.550 53.186 54.000 -0.441 0.000 0.819 174 D CB -0.637 40.007 40.800 -0.260 0.000 1.061 174 D HN 0.569 nan 8.370 nan 0.000 0.515 175 F N -0.284 119.371 119.950 -0.491 0.000 3.006 175 F HA -0.277 4.250 4.527 0.000 0.000 0.289 175 F C -0.604 174.835 175.800 -0.603 0.000 0.772 175 F CA 0.443 58.149 58.000 -0.490 0.000 1.162 175 F CB -2.351 36.388 39.000 -0.436 0.000 1.382 175 F HN 0.124 nan 8.300 nan 0.000 0.406 176 Y N 0.637 120.863 120.300 -0.124 0.000 2.915 176 Y HA 0.373 4.923 4.550 0.000 0.000 0.350 176 Y C -2.076 173.735 175.900 -0.148 0.000 1.061 176 Y CA -2.688 55.323 58.100 -0.147 0.000 1.179 176 Y CB 0.249 38.512 38.460 -0.328 0.000 1.180 176 Y HN -0.192 nan 8.280 nan 0.000 0.605 177 P HA 0.070 nan 4.420 nan 0.000 0.274 177 P C -0.389 176.942 177.300 0.052 0.000 1.231 177 P CA -0.089 63.004 63.100 -0.013 0.000 0.790 177 P CB 1.067 32.790 31.700 0.038 0.000 0.951 178 F N 1.240 121.364 119.950 0.290 0.000 2.352 178 F HA 0.182 4.709 4.527 0.000 0.000 0.304 178 F C 1.613 177.471 175.800 0.097 0.000 1.215 178 F CA 0.203 58.290 58.000 0.145 0.000 1.121 178 F CB -0.023 39.011 39.000 0.057 0.000 1.329 178 F HN 0.323 nan 8.300 nan 0.000 0.528 179 D N -1.532 119.040 120.400 0.288 0.000 2.563 179 D HA 0.372 5.012 4.640 0.000 0.000 0.237 179 D C 0.665 177.018 176.300 0.089 0.000 1.282 179 D CA 0.323 54.413 54.000 0.150 0.000 0.816 179 D CB 0.082 40.950 40.800 0.113 0.000 1.066 179 D HN 0.781 nan 8.370 nan 0.000 0.501 180 G N 0.997 109.849 108.800 0.086 0.000 2.632 180 G HA2 -0.178 3.782 3.960 0.000 0.000 0.224 180 G HA3 -0.178 3.782 3.960 0.000 0.000 0.224 180 G C -2.708 172.179 174.900 -0.021 0.000 1.341 180 G CA -0.727 44.393 45.100 0.035 0.000 0.880 180 G HN 0.243 nan 8.290 nan 0.000 0.566 181 P HA 0.436 nan 4.420 nan 0.000 0.271 181 P C 0.647 177.907 177.300 -0.066 0.000 1.216 181 P CA 1.159 64.220 63.100 -0.066 0.000 0.776 181 P CB 0.950 32.623 31.700 -0.044 0.000 0.881 182 S N 0.785 116.424 115.700 -0.102 0.000 3.251 182 S HA -0.057 4.413 4.470 0.000 0.000 0.633 182 S C 0.981 175.499 174.600 -0.136 0.000 2.788 182 S CA 1.145 59.284 58.200 -0.101 0.000 3.086 182 S CB -1.932 61.270 63.200 0.002 0.000 0.327 182 S HN 1.164 nan 8.310 nan 0.000 1.718 183 G N 0.477 109.222 108.800 -0.091 0.000 2.574 183 G HA2 -0.189 3.771 3.960 0.000 0.000 0.286 183 G HA3 -0.189 3.771 3.960 0.000 0.000 0.286 183 G C -0.114 174.714 174.900 -0.121 0.000 1.212 183 G CA 0.516 45.575 45.100 -0.069 0.000 0.979 183 G HN 1.821 nan 8.290 nan 0.000 0.557 184 L N 1.229 122.421 121.223 -0.052 0.000 2.499 184 L HA 0.496 4.836 4.340 0.000 0.000 0.273 184 L C 1.448 178.226 176.870 -0.152 0.000 1.195 184 L CA 0.748 55.570 54.840 -0.031 0.000 0.882 184 L CB 0.630 42.769 42.059 0.134 0.000 1.133 184 L HN 0.519 nan 8.230 nan 0.000 0.483 185 L N 4.852 125.947 121.223 -0.213 0.000 2.425 185 L HA 0.553 4.893 4.340 0.000 0.000 0.215 185 L C 0.626 177.369 176.870 -0.211 0.000 1.065 185 L CA 0.453 55.114 54.840 -0.299 0.000 0.842 185 L CB -0.205 41.636 42.059 -0.363 0.000 1.033 185 L HN 0.807 nan 8.230 nan 0.000 0.474 186 A N -0.873 121.842 122.820 -0.174 0.000 2.544 186 A HA 0.610 4.931 4.320 0.000 0.000 0.291 186 A C -1.544 175.982 177.584 -0.097 0.000 1.055 186 A CA -0.576 51.284 52.037 -0.295 0.000 0.651 186 A CB 0.947 19.665 19.000 -0.471 0.000 1.296 186 A HN 0.315 nan 8.150 nan 0.000 0.431 187 H N -1.285 117.719 119.070 -0.111 0.000 2.981 187 H HA 0.886 5.442 4.556 0.000 0.000 0.327 187 H C -0.702 174.365 175.328 -0.435 0.000 1.342 187 H CA -0.684 55.215 56.048 -0.248 0.000 1.123 187 H CB 1.507 31.105 29.762 -0.273 0.000 1.851 187 H HN 1.843 nan 8.280 nan 0.000 0.531 188 A N 0.995 123.602 122.820 -0.356 0.000 2.609 188 A HA 0.615 4.935 4.320 0.000 0.000 0.291 188 A C -2.100 175.117 177.584 -0.613 0.000 1.096 188 A CA -0.788 51.019 52.037 -0.383 0.000 0.684 188 A CB 1.624 20.571 19.000 -0.090 0.000 1.282 188 A HN 0.422 nan 8.150 nan 0.000 0.412 189 F N 1.198 121.067 119.950 -0.135 0.000 2.480 189 F HA 0.602 5.130 4.527 0.000 0.000 0.329 189 F C -1.887 173.878 175.800 -0.059 0.000 1.091 189 F CA -2.050 55.870 58.000 -0.133 0.000 0.972 189 F CB 1.979 40.927 39.000 -0.087 0.000 1.150 189 F HN 0.317 nan 8.300 nan 0.000 0.467 190 P HA 0.153 nan 4.420 nan 0.000 0.272 190 P C -2.710 174.540 177.300 -0.083 0.000 1.240 190 P CA -1.450 61.644 63.100 -0.010 0.000 0.791 190 P CB -0.099 31.561 31.700 -0.067 0.000 0.978 191 P HA 0.268 nan 4.420 nan 0.000 0.266 191 P C 0.308 177.245 177.300 -0.604 0.000 1.193 191 P CA 1.013 63.612 63.100 -0.834 0.000 0.770 191 P CB -0.049 30.928 31.700 -1.204 0.000 0.836 192 G N 1.615 109.994 108.800 -0.701 0.000 2.356 192 G HA2 0.264 4.224 3.960 0.000 0.000 0.300 192 G HA3 0.264 4.224 3.960 0.000 0.000 0.300 192 G C -3.298 171.535 174.900 -0.111 0.000 1.331 192 G CA -0.851 44.060 45.100 -0.315 0.000 0.905 192 G HN 0.351 nan 8.290 nan 0.000 0.587 193 P HA 0.220 nan 4.420 nan 0.000 0.277 193 P C 0.833 178.138 177.300 0.008 0.000 1.276 193 P CA 0.186 63.306 63.100 0.033 0.000 0.788 193 P CB 0.600 32.307 31.700 0.013 0.000 1.114 194 N N -1.201 117.494 118.700 -0.008 0.000 1.504 194 N HA -0.298 4.442 4.740 0.000 0.000 0.155 194 N C 1.315 176.792 175.510 -0.055 0.000 0.736 194 N CA 1.720 54.712 53.050 -0.096 0.000 1.095 194 N CB -1.704 36.678 38.487 -0.176 0.000 1.315 194 N HN 0.524 nan 8.380 nan 0.000 0.467 195 Y N 1.757 121.971 120.300 -0.144 0.000 2.561 195 Y HA 0.088 4.638 4.550 0.000 0.000 0.291 195 Y C 1.868 177.659 175.900 -0.181 0.000 1.141 195 Y CA 0.033 57.968 58.100 -0.276 0.000 1.303 195 Y CB -0.068 37.967 38.460 -0.709 0.000 1.015 195 Y HN 0.409 nan 8.280 nan 0.000 0.547 196 G N 0.292 109.136 108.800 0.073 0.000 2.178 196 G HA2 0.242 4.203 3.960 0.000 0.000 0.244 196 G HA3 0.242 4.203 3.960 0.000 0.000 0.244 196 G C 1.072 176.154 174.900 0.304 0.000 1.213 196 G CA 0.557 45.725 45.100 0.113 0.000 0.912 196 G HN 0.577 nan 8.290 nan 0.000 0.474 197 G N 2.411 111.427 108.800 0.360 0.000 2.258 197 G HA2 -0.260 3.700 3.960 0.000 0.000 0.233 197 G HA3 -0.260 3.700 3.960 0.000 0.000 0.233 197 G C 0.287 175.404 174.900 0.362 0.000 1.006 197 G CA 0.317 45.719 45.100 0.505 0.000 0.620 197 G HN 0.812 nan 8.290 nan 0.000 0.511 198 D N 1.224 121.830 120.400 0.342 0.000 2.382 198 D HA 0.577 5.217 4.640 0.000 0.000 0.240 198 D C 0.517 176.930 176.300 0.189 0.000 1.146 198 D CA 1.219 55.385 54.000 0.277 0.000 0.897 198 D CB 1.286 42.240 40.800 0.257 0.000 1.197 198 D HN 0.976 nan 8.370 nan 0.000 0.432 199 A N 2.163 125.060 122.820 0.129 0.000 2.353 199 A HA 0.469 4.789 4.320 0.000 0.000 0.299 199 A C -1.095 176.484 177.584 -0.008 0.000 1.089 199 A CA -0.647 51.377 52.037 -0.021 0.000 0.736 199 A CB 0.660 19.742 19.000 0.137 0.000 1.195 199 A HN 0.668 nan 8.150 nan 0.000 0.447 200 H N 0.949 119.878 119.070 -0.235 0.000 2.466 200 H HA 0.568 5.124 4.556 0.000 0.000 0.338 200 H C -1.479 173.486 175.328 -0.604 0.000 1.091 200 H CA -0.458 55.463 56.048 -0.211 0.000 1.207 200 H CB 1.774 31.566 29.762 0.048 0.000 1.466 200 H HN 0.590 nan 8.280 nan 0.000 0.493 201 F N 1.005 120.758 119.950 -0.327 0.000 2.482 201 F HA 0.097 4.624 4.527 0.000 0.000 0.331 201 F C 0.301 175.822 175.800 -0.464 0.000 1.115 201 F CA -1.006 56.678 58.000 -0.527 0.000 0.955 201 F CB 1.391 39.777 39.000 -1.023 0.000 1.136 201 F HN 0.513 nan 8.300 nan 0.000 0.452 202 D N 2.386 122.459 120.400 -0.545 0.000 2.338 202 D HA -0.014 4.626 4.640 0.000 0.000 0.255 202 D C 0.393 176.785 176.300 0.153 0.000 1.237 202 D CA 0.322 53.885 54.000 -0.730 0.000 0.883 202 D CB 0.615 40.805 40.800 -1.016 0.000 1.087 202 D HN 0.456 nan 8.370 nan 0.000 0.485 203 D N 2.482 123.010 120.400 0.214 0.000 2.336 203 D HA -0.045 4.595 4.640 0.000 0.000 0.229 203 D C 0.266 176.663 176.300 0.161 0.000 1.061 203 D CA 0.086 54.297 54.000 0.351 0.000 0.875 203 D CB 0.364 41.339 40.800 0.292 0.000 0.904 203 D HN 0.422 nan 8.370 nan 0.000 0.525 204 D N 0.253 120.687 120.400 0.057 0.000 2.340 204 D HA -0.020 4.620 4.640 0.000 0.000 0.220 204 D C 0.430 176.668 176.300 -0.104 0.000 1.039 204 D CA 0.353 54.349 54.000 -0.007 0.000 0.866 204 D CB 0.511 41.311 40.800 0.000 0.000 0.913 204 D HN 0.242 nan 8.370 nan 0.000 0.523 205 E N 0.227 120.299 120.200 -0.213 0.000 2.314 205 E HA 0.190 4.540 4.350 0.000 0.000 0.262 205 E C 0.028 176.313 176.600 -0.523 0.000 1.093 205 E CA -0.062 56.042 56.400 -0.494 0.000 0.908 205 E CB 0.718 29.794 29.700 -1.039 0.000 1.091 205 E HN -0.196 nan 8.360 nan 0.000 0.425 206 T N 2.085 116.377 114.554 -0.437 0.000 2.794 206 T HA 0.202 4.552 4.350 0.000 0.000 0.304 206 T C -0.467 174.013 174.700 -0.368 0.000 0.973 206 T CA -0.369 61.552 62.100 -0.298 0.000 0.972 206 T CB -0.265 68.495 68.868 -0.179 0.000 0.952 206 T HN 0.181 nan 8.240 nan 0.000 0.509 207 W N 3.018 124.328 121.300 0.016 0.000 2.316 207 W HA 0.480 5.140 4.660 0.000 0.000 0.311 207 W C 1.045 177.555 176.519 -0.016 0.000 1.217 207 W CA -0.619 56.737 57.345 0.019 0.000 1.199 207 W CB 0.843 30.314 29.460 0.019 0.000 1.202 207 W HN 0.590 nan 8.180 nan 0.000 0.528 208 T N -1.686 113.008 114.554 0.234 0.000 2.812 208 T HA 0.459 4.809 4.350 0.000 0.000 0.294 208 T C 0.146 174.923 174.700 0.128 0.000 1.159 208 T CA -0.734 61.435 62.100 0.115 0.000 1.008 208 T CB 1.374 70.258 68.868 0.026 0.000 1.289 208 T HN 0.320 nan 8.240 nan 0.000 0.514 209 S N -0.127 115.622 115.700 0.081 0.000 2.562 209 S HA 0.547 5.017 4.470 0.000 0.000 0.246 209 S C 0.460 175.116 174.600 0.095 0.000 1.056 209 S CA 0.015 58.270 58.200 0.091 0.000 1.042 209 S CB -1.012 62.216 63.200 0.046 0.000 0.822 209 S HN 1.233 nan 8.310 nan 0.000 0.465 210 S N 0.651 116.394 115.700 0.073 0.000 3.144 210 S HA 0.556 5.026 4.470 0.000 0.000 0.325 210 S C 0.884 175.381 174.600 -0.173 0.000 1.161 210 S CA 0.090 58.298 58.200 0.013 0.000 0.920 210 S CB 0.445 63.622 63.200 -0.039 0.000 1.340 210 S HN 0.446 nan 8.310 nan 0.000 0.681 211 S N -0.051 115.376 115.700 -0.454 0.000 2.470 211 S HA 0.198 4.668 4.470 0.000 0.000 0.225 211 S C 0.502 174.828 174.600 -0.456 0.000 1.006 211 S CA -0.120 57.548 58.200 -0.887 0.000 0.934 211 S CB -0.703 61.978 63.200 -0.865 0.000 0.778 211 S HN 0.617 nan 8.310 nan 0.000 0.517 212 K N 1.919 122.151 120.400 -0.280 0.000 2.414 212 K HA 0.380 4.700 4.320 0.000 0.000 0.272 212 K C 1.470 177.913 176.600 -0.262 0.000 0.993 212 K CA 0.426 56.576 56.287 -0.228 0.000 0.964 212 K CB -0.214 32.196 32.500 -0.151 0.000 0.925 212 K HN 0.329 nan 8.250 nan 0.000 0.487 213 G N 1.772 110.376 108.800 -0.327 0.000 2.651 213 G HA2 -0.325 3.635 3.960 0.000 0.000 0.315 213 G HA3 -0.325 3.635 3.960 0.000 0.000 0.315 213 G C -0.867 173.581 174.900 -0.752 0.000 1.258 213 G CA 0.281 45.109 45.100 -0.454 0.000 1.002 213 G HN 0.580 nan 8.290 nan 0.000 0.551 214 Y N 1.084 121.170 120.300 -0.358 0.000 2.350 214 Y HA 0.476 5.026 4.550 0.000 0.000 0.338 214 Y C 0.581 176.487 175.900 0.011 0.000 0.961 214 Y CA -0.815 57.046 58.100 -0.398 0.000 1.100 214 Y CB 1.526 39.520 38.460 -0.776 0.000 1.179 214 Y HN 0.564 nan 8.280 nan 0.000 0.454 215 N N 3.672 122.574 118.700 0.337 0.000 2.438 215 N HA -0.058 4.683 4.740 0.000 0.000 0.267 215 N C 0.820 176.594 175.510 0.441 0.000 1.222 215 N CA 0.150 53.447 53.050 0.411 0.000 0.930 215 N CB 0.855 39.656 38.487 0.523 0.000 1.083 215 N HN 0.835 nan 8.380 nan 0.000 0.476 216 L N 6.772 128.214 121.223 0.364 0.000 2.046 216 L HA -0.080 4.260 4.340 0.000 0.000 0.208 216 L C 1.912 178.791 176.870 0.014 0.000 1.077 216 L CA 1.626 56.557 54.840 0.152 0.000 0.747 216 L CB -0.929 41.055 42.059 -0.124 0.000 0.896 216 L HN 0.651 nan 8.230 nan 0.000 0.432 217 F N -0.103 119.804 119.950 -0.072 0.000 2.095 217 F HA -0.255 4.273 4.527 0.000 0.000 0.298 217 F C 1.993 177.729 175.800 -0.108 0.000 1.104 217 F CA 2.040 59.972 58.000 -0.115 0.000 1.232 217 F CB -0.615 38.324 39.000 -0.101 0.000 0.987 217 F HN 0.075 nan 8.300 nan 0.000 0.475 218 L N -0.410 120.562 121.223 -0.419 0.000 2.046 218 L HA -0.213 4.128 4.340 0.000 0.000 0.208 218 L C 2.419 179.165 176.870 -0.207 0.000 1.077 218 L CA 1.160 55.676 54.840 -0.541 0.000 0.747 218 L CB -0.897 41.048 42.059 -0.189 0.000 0.896 218 L HN 0.079 nan 8.230 nan 0.000 0.432 219 V N -0.007 119.959 119.914 0.087 0.000 2.358 219 V HA -0.250 3.870 4.120 0.000 0.000 0.246 219 V C 2.746 178.881 176.094 0.068 0.000 1.047 219 V CA 1.725 64.139 62.300 0.191 0.000 1.035 219 V CB -0.860 31.209 31.823 0.410 0.000 0.658 219 V HN 0.465 nan 8.190 nan 0.000 0.452 220 A N 0.118 122.901 122.820 -0.062 0.000 1.902 220 A HA -0.110 4.210 4.320 0.000 0.000 0.217 220 A C 2.440 179.575 177.584 -0.748 0.000 1.181 220 A CA 2.047 53.826 52.037 -0.431 0.000 0.623 220 A CB -0.787 17.973 19.000 -0.401 0.000 0.818 220 A HN 0.561 nan 8.150 nan 0.000 0.443 221 A N -0.810 121.728 122.820 -0.471 0.000 1.908 221 A HA -0.207 4.113 4.320 0.000 0.000 0.218 221 A C 2.018 179.652 177.584 0.084 0.000 1.181 221 A CA 2.181 54.070 52.037 -0.247 0.000 0.627 221 A CB -0.922 17.731 19.000 -0.578 0.000 0.818 221 A HN 0.812 nan 8.150 nan 0.000 0.445 222 H N -0.369 118.649 119.070 -0.088 0.000 2.293 222 H HA -0.098 4.458 4.556 0.000 0.000 0.300 222 H C 1.997 177.302 175.328 -0.038 0.000 1.082 222 H CA 1.894 57.952 56.048 0.016 0.000 1.308 222 H CB 0.050 29.823 29.762 0.019 0.000 1.375 222 H HN 0.368 nan 8.280 nan 0.000 0.495 223 E N 0.414 120.623 120.200 0.015 0.000 2.077 223 E HA -0.178 4.172 4.350 0.000 0.000 0.193 223 E C 2.310 178.922 176.600 0.020 0.000 0.989 223 E CA 1.094 57.489 56.400 -0.009 0.000 0.800 223 E CB -0.573 29.018 29.700 -0.182 0.000 0.746 223 E HN 0.634 nan 8.360 nan 0.000 0.452 224 F N 0.606 120.516 119.950 -0.067 0.000 2.333 224 F HA -0.074 4.453 4.527 0.000 0.000 0.300 224 F C 2.403 177.972 175.800 -0.386 0.000 1.083 224 F CA 0.217 58.111 58.000 -0.175 0.000 1.395 224 F CB -0.297 38.531 39.000 -0.286 0.000 1.056 224 F HN 0.127 nan 8.300 nan 0.000 0.529 225 G N 0.004 108.642 108.800 -0.271 0.000 2.446 225 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 225 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 225 G C 1.349 175.997 174.900 -0.421 0.000 1.168 225 G CA 0.802 45.483 45.100 -0.698 0.000 0.771 225 G HN 0.321 nan 8.290 nan 0.000 0.551 226 H N 0.996 119.921 119.070 -0.242 0.000 2.319 226 H HA -0.041 4.515 4.556 0.000 0.000 0.299 226 H C 3.048 178.328 175.328 -0.080 0.000 1.092 226 H CA 1.530 57.462 56.048 -0.194 0.000 1.302 226 H CB -0.614 29.017 29.762 -0.218 0.000 1.373 226 H HN 0.288 nan 8.280 nan 0.000 0.497 227 S N 0.587 116.374 115.700 0.145 0.000 2.419 227 S HA -0.087 4.383 4.470 0.000 0.000 0.235 227 S C 2.232 177.041 174.600 0.348 0.000 1.019 227 S CA 0.797 59.146 58.200 0.249 0.000 0.982 227 S CB -0.161 63.219 63.200 0.299 0.000 0.789 227 S HN 0.288 nan 8.310 nan 0.000 0.490 228 L N -0.231 121.104 121.223 0.187 0.000 2.585 228 L HA 0.300 4.640 4.340 0.000 0.000 0.226 228 L C 1.610 178.610 176.870 0.217 0.000 1.113 228 L CA 0.445 55.463 54.840 0.296 0.000 0.876 228 L CB 0.014 42.099 42.059 0.043 0.000 1.072 228 L HN 0.493 nan 8.230 nan 0.000 0.468 229 G N 0.031 108.858 108.800 0.045 0.000 2.183 229 G HA2 -0.151 3.810 3.960 0.000 0.000 0.168 229 G HA3 -0.151 3.810 3.960 0.000 0.000 0.168 229 G C -0.012 174.862 174.900 -0.044 0.000 1.008 229 G CA -0.672 44.419 45.100 -0.014 0.000 0.677 229 G HN 0.077 nan 8.290 nan 0.000 0.498 230 L N 1.036 122.206 121.223 -0.090 0.000 2.350 230 L HA 0.538 4.878 4.340 0.000 0.000 0.275 230 L C 0.438 177.259 176.870 -0.082 0.000 1.099 230 L CA -0.720 54.057 54.840 -0.104 0.000 0.808 230 L CB 1.013 42.967 42.059 -0.175 0.000 1.149 230 L HN 0.073 nan 8.230 nan 0.000 0.442 231 D N -0.193 120.176 120.400 -0.051 0.000 2.529 231 D HA 0.214 4.854 4.640 0.000 0.000 0.273 231 D C -0.328 175.954 176.300 -0.031 0.000 1.197 231 D CA -0.436 53.537 54.000 -0.045 0.000 1.070 231 D CB 0.642 41.425 40.800 -0.028 0.000 1.134 231 D HN 0.374 nan 8.370 nan 0.000 0.590 232 H N -0.644 118.486 119.070 0.100 0.000 2.732 232 H HA 0.240 4.796 4.556 0.000 0.000 0.351 232 H C 0.140 175.518 175.328 0.084 0.000 1.090 232 H CA -0.085 56.017 56.048 0.091 0.000 1.431 232 H CB 0.876 30.692 29.762 0.090 0.000 1.447 232 H HN 0.007 nan 8.280 nan 0.000 0.582 233 S N 1.119 116.984 115.700 0.274 0.000 2.616 233 S HA 0.124 4.594 4.470 0.000 0.000 0.277 233 S C 0.884 175.656 174.600 0.286 0.000 1.234 233 S CA -0.879 57.462 58.200 0.235 0.000 1.028 233 S CB 0.867 64.207 63.200 0.234 0.000 0.988 233 S HN 0.699 nan 8.310 nan 0.000 0.522 234 K N 1.016 121.558 120.400 0.238 0.000 2.400 234 K HA 0.074 4.394 4.320 0.000 0.000 0.194 234 K C -0.127 176.641 176.600 0.281 0.000 1.033 234 K CA 0.006 56.456 56.287 0.270 0.000 1.021 234 K CB -0.010 32.585 32.500 0.159 0.000 0.808 234 K HN 0.548 nan 8.250 nan 0.000 0.505 235 D N 2.433 122.947 120.400 0.191 0.000 2.358 235 D HA 0.015 4.655 4.640 0.000 0.000 0.258 235 D C -1.742 174.444 176.300 -0.191 0.000 1.223 235 D CA -2.178 51.839 54.000 0.028 0.000 0.886 235 D CB 1.377 42.198 40.800 0.035 0.000 1.120 235 D HN -0.071 nan 8.370 nan 0.000 0.482 236 P HA 0.018 nan 4.420 nan 0.000 0.234 236 P C 0.992 177.871 177.300 -0.701 0.000 1.167 236 P CA 0.494 62.832 63.100 -1.270 0.000 0.763 236 P CB 0.283 31.499 31.700 -0.808 0.000 0.835 237 G N -0.883 107.724 108.800 -0.323 0.000 2.986 237 G HA2 0.318 4.278 3.960 0.000 0.000 0.213 237 G HA3 0.318 4.278 3.960 0.000 0.000 0.213 237 G C 0.598 175.462 174.900 -0.060 0.000 1.156 237 G CA 0.253 45.255 45.100 -0.164 0.000 0.763 237 G HN 0.419 nan 8.290 nan 0.000 0.547 238 A N 0.182 122.999 122.820 -0.007 0.000 2.386 238 A HA 0.510 4.830 4.320 0.000 0.000 0.248 238 A C 1.340 179.036 177.584 0.188 0.000 1.082 238 A CA -0.469 51.630 52.037 0.104 0.000 0.789 238 A CB 0.660 19.754 19.000 0.157 0.000 1.025 238 A HN 0.339 nan 8.150 nan 0.000 0.490 239 L N 1.398 122.746 121.223 0.209 0.000 2.131 239 L HA -0.054 4.286 4.340 0.000 0.000 0.210 239 L C 1.631 178.742 176.870 0.401 0.000 1.092 239 L CA 1.861 56.865 54.840 0.273 0.000 0.759 239 L CB -0.433 41.782 42.059 0.259 0.000 0.903 239 L HN 0.644 nan 8.230 nan 0.000 0.435 240 M N -0.982 118.820 119.600 0.338 0.000 2.563 240 M HA 0.090 4.570 4.480 0.000 0.000 0.231 240 M C 0.170 176.743 176.300 0.455 0.000 1.136 240 M CA -0.498 54.983 55.300 0.301 0.000 1.026 240 M CB -1.330 31.345 32.600 0.125 0.000 1.597 240 M HN 0.095 nan 8.290 nan 0.000 0.495 241 F N 4.095 124.181 119.950 0.226 0.000 2.563 241 F HA 0.103 4.630 4.527 0.000 0.000 0.363 241 F C -1.234 174.586 175.800 0.033 0.000 1.123 241 F CA -1.461 56.604 58.000 0.108 0.000 1.307 241 F CB 0.600 39.630 39.000 0.050 0.000 1.115 241 F HN 0.042 nan 8.300 nan 0.000 0.592 242 P HA 0.010 nan 4.420 nan 0.000 0.237 242 P C -0.114 176.890 177.300 -0.492 0.000 1.178 242 P CA 1.193 63.821 63.100 -0.787 0.000 0.766 242 P CB 0.135 31.263 31.700 -0.953 0.000 0.876 243 I N -0.268 120.069 120.570 -0.389 0.000 2.378 243 I HA 0.220 4.390 4.170 0.000 0.000 0.291 243 I C 0.133 176.305 176.117 0.092 0.000 0.992 243 I CA -1.450 59.798 61.300 -0.087 0.000 1.154 243 I CB 1.313 39.318 38.000 0.009 0.000 1.315 243 I HN -0.179 nan 8.210 nan 0.000 0.448 244 Y N 6.297 126.584 120.300 -0.021 0.000 2.511 244 Y HA 0.216 4.766 4.550 0.000 0.000 0.332 244 Y C 0.281 176.250 175.900 0.115 0.000 1.177 244 Y CA 0.800 58.927 58.100 0.045 0.000 1.422 244 Y CB 0.744 39.259 38.460 0.093 0.000 1.271 244 Y HN 0.559 nan 8.280 nan 0.000 0.550 245 T N 6.032 120.288 114.554 -0.497 0.000 2.916 245 T HA 0.241 4.591 4.350 0.000 0.000 0.305 245 T C -1.924 172.403 174.700 -0.622 0.000 1.119 245 T CA -0.545 61.338 62.100 -0.362 0.000 1.008 245 T CB 0.460 69.270 68.868 -0.097 0.000 1.129 245 T HN 0.581 nan 8.240 nan 0.000 0.480 246 Y N 3.503 123.560 120.300 -0.405 0.000 2.316 246 Y HA 0.523 5.073 4.550 0.000 0.000 0.331 246 Y C 0.475 176.303 175.900 -0.119 0.000 1.083 246 Y CA -0.132 57.813 58.100 -0.257 0.000 1.206 246 Y CB 0.823 39.262 38.460 -0.036 0.000 1.195 246 Y HN 0.708 nan 8.280 nan 0.000 0.497 247 T N 2.779 116.880 114.554 -0.756 0.000 2.841 247 T HA 0.663 5.014 4.350 0.000 0.000 0.283 247 T C 0.523 174.716 174.700 -0.845 0.000 1.000 247 T CA -0.374 61.387 62.100 -0.565 0.000 0.977 247 T CB 1.389 70.166 68.868 -0.151 0.000 0.979 247 T HN 0.841 nan 8.240 nan 0.000 0.446 248 G N 1.254 109.755 108.800 -0.499 0.000 2.711 248 G HA2 0.541 4.501 3.960 0.000 0.000 0.186 248 G HA3 0.541 4.501 3.960 0.000 0.000 0.186 248 G C 0.472 175.348 174.900 -0.040 0.000 1.635 248 G CA 0.276 45.252 45.100 -0.207 0.000 1.065 248 G HN 1.829 nan 8.290 nan 0.000 0.545 249 K N -3.266 117.153 120.400 0.031 0.000 2.672 249 K HA 0.371 4.691 4.320 0.000 0.000 0.595 249 K C 0.316 176.936 176.600 0.032 0.000 2.575 249 K CA 1.227 57.530 56.287 0.026 0.000 1.990 249 K CB -2.061 30.450 32.500 0.017 0.000 2.751 249 K HN 2.502 nan 8.250 nan 0.000 0.150 250 S N 0.832 116.542 115.700 0.017 0.000 2.533 250 S HA 0.651 5.121 4.470 0.000 0.000 0.282 250 S C 1.910 176.524 174.600 0.024 0.000 1.304 250 S CA 1.997 60.201 58.200 0.007 0.000 1.063 250 S CB -0.772 62.427 63.200 -0.002 0.000 0.881 250 S HN 2.718 nan 8.310 nan 0.000 0.493 251 H N 1.441 120.519 119.070 0.015 0.000 4.880 251 H HA -0.141 4.415 4.556 0.000 0.000 0.084 251 H C 1.162 176.661 175.328 0.284 0.000 0.577 251 H CA 1.837 57.923 56.048 0.064 0.000 1.124 251 H CB -2.401 27.387 29.762 0.042 0.000 0.507 251 H HN 2.631 nan 8.280 nan 0.000 0.707 252 F N -1.375 118.579 119.950 0.006 0.000 2.095 252 F HA 0.004 4.531 4.527 0.000 0.000 0.467 252 F C -0.277 175.525 175.800 0.003 0.000 1.231 252 F CA 0.960 58.972 58.000 0.021 0.000 1.498 252 F CB -0.468 38.595 39.000 0.105 0.000 2.433 252 F HN 1.136 nan 8.300 nan 0.000 0.721 253 M N 6.614 125.689 119.600 -0.875 0.000 2.205 253 M HA 0.456 4.936 4.480 0.000 0.000 0.344 253 M C -1.076 174.575 176.300 -1.080 0.000 1.085 253 M CA -1.298 53.562 55.300 -0.733 0.000 1.001 253 M CB 1.289 33.668 32.600 -0.369 0.000 1.626 253 M HN 0.721 nan 8.290 nan 0.000 0.442 254 L N 8.672 129.468 121.223 -0.712 0.000 2.562 254 L HA 0.245 4.585 4.340 0.000 0.000 0.271 254 L C -2.222 174.473 176.870 -0.291 0.000 1.167 254 L CA -0.597 53.965 54.840 -0.463 0.000 0.917 254 L CB -0.011 41.868 42.059 -0.299 0.000 1.187 254 L HN 0.453 nan 8.230 nan 0.000 0.482 255 P HA 0.070 nan 4.420 nan 0.000 0.272 255 P C -0.013 177.258 177.300 -0.048 0.000 1.230 255 P CA -0.205 62.825 63.100 -0.117 0.000 0.788 255 P CB 0.603 32.265 31.700 -0.064 0.000 0.949 256 D N 0.121 120.501 120.400 -0.033 0.000 2.178 256 D HA -0.192 4.448 4.640 0.000 0.000 0.201 256 D C 1.377 177.697 176.300 0.032 0.000 0.980 256 D CA 1.376 55.374 54.000 -0.003 0.000 0.842 256 D CB -0.353 40.443 40.800 -0.007 0.000 0.948 256 D HN 0.435 nan 8.370 nan 0.000 0.472 257 D N -0.396 120.028 120.400 0.039 0.000 2.117 257 D HA -0.143 4.497 4.640 0.000 0.000 0.197 257 D C 1.415 177.781 176.300 0.109 0.000 0.987 257 D CA 1.279 55.320 54.000 0.068 0.000 0.829 257 D CB 0.026 40.867 40.800 0.069 0.000 0.961 257 D HN 0.182 nan 8.370 nan 0.000 0.460 258 D N -0.196 120.283 120.400 0.131 0.000 2.144 258 D HA -0.106 4.534 4.640 0.000 0.000 0.200 258 D C 2.287 178.737 176.300 0.251 0.000 0.978 258 D CA 0.523 54.660 54.000 0.228 0.000 0.833 258 D CB -0.002 40.945 40.800 0.245 0.000 0.961 258 D HN 0.206 nan 8.370 nan 0.000 0.470 259 V N 1.541 121.543 119.914 0.148 0.000 2.295 259 V HA -0.257 3.863 4.120 0.000 0.000 0.246 259 V C 2.602 178.784 176.094 0.147 0.000 1.049 259 V CA 1.604 63.990 62.300 0.143 0.000 1.024 259 V CB -0.508 31.356 31.823 0.068 0.000 0.648 259 V HN 0.172 nan 8.190 nan 0.000 0.447 260 Q N -0.152 119.713 119.800 0.110 0.000 2.084 260 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 260 Q C 2.378 178.443 176.000 0.107 0.000 0.978 260 Q CA 1.767 57.626 55.803 0.093 0.000 0.844 260 Q CB -0.591 28.188 28.738 0.068 0.000 0.898 260 Q HN 0.731 nan 8.270 nan 0.000 0.426 261 G N 1.210 110.085 108.800 0.124 0.000 2.480 261 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 261 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 261 G C 1.376 176.358 174.900 0.136 0.000 1.200 261 G CA 0.777 45.946 45.100 0.115 0.000 0.782 261 G HN 0.280 nan 8.290 nan 0.000 0.554 262 I N 0.601 121.303 120.570 0.219 0.000 2.394 262 I HA -0.095 4.075 4.170 0.000 0.000 0.251 262 I C 2.824 179.110 176.117 0.283 0.000 1.136 262 I CA 1.284 62.752 61.300 0.279 0.000 1.425 262 I CB -0.164 38.094 38.000 0.429 0.000 1.079 262 I HN 0.252 nan 8.210 nan 0.000 0.425 263 Q N -0.590 119.340 119.800 0.217 0.000 2.230 263 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 263 Q C 2.304 178.370 176.000 0.109 0.000 0.963 263 Q CA 1.508 57.415 55.803 0.174 0.000 0.866 263 Q CB -0.198 28.623 28.738 0.139 0.000 0.931 263 Q HN 0.673 nan 8.270 nan 0.000 0.452 264 S N 0.237 115.984 115.700 0.078 0.000 2.419 264 S HA -0.090 4.380 4.470 0.000 0.000 0.233 264 S C 1.824 176.407 174.600 -0.028 0.000 1.016 264 S CA 0.714 58.930 58.200 0.027 0.000 0.974 264 S CB -0.198 63.015 63.200 0.021 0.000 0.786 264 S HN 0.283 nan 8.310 nan 0.000 0.492 265 L N -1.548 119.645 121.223 -0.050 0.000 2.145 265 L HA 0.192 4.532 4.340 0.000 0.000 0.201 265 L C 1.741 178.347 176.870 -0.442 0.000 1.075 265 L CA 1.035 55.700 54.840 -0.292 0.000 0.773 265 L CB -0.225 41.595 42.059 -0.399 0.000 0.936 265 L HN 0.314 nan 8.230 nan 0.000 0.451 266 Y N -0.631 119.709 120.300 0.067 0.000 2.500 266 Y HA 0.427 4.977 4.550 0.000 0.000 0.246 266 Y C 1.253 177.192 175.900 0.064 0.000 1.146 266 Y CA 0.114 58.257 58.100 0.071 0.000 1.230 266 Y CB 0.410 38.926 38.460 0.093 0.000 1.214 266 Y HN 0.168 nan 8.280 nan 0.000 0.526 267 G N 0.000 108.900 108.800 0.167 0.000 5.446 267 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 267 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 267 G CA 0.000 45.171 45.100 0.118 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925