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_B 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 0.000 177.538 177.584 -0.077 0.000 1.274 104 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 104 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 105 N N -0.558 118.073 118.700 -0.115 0.000 2.292 105 N HA 0.735 5.474 4.740 -0.000 0.000 0.303 105 N C -1.024 174.359 175.510 -0.211 0.000 1.140 105 N CA -0.556 52.408 53.050 -0.143 0.000 0.788 105 N CB 2.293 40.688 38.487 -0.154 0.000 1.361 105 N HN 0.470 nan 8.380 nan 0.000 0.489 106 V N 1.528 121.329 119.914 -0.188 0.000 2.815 106 V HA 0.467 4.587 4.120 -0.000 0.000 0.314 106 V C -0.631 175.343 176.094 -0.200 0.000 1.064 106 V CA -0.765 61.417 62.300 -0.196 0.000 0.952 106 V CB 1.165 32.946 31.823 -0.069 0.000 1.020 106 V HN 0.529 nan 8.190 nan 0.000 0.439 107 F N 4.441 124.378 119.950 -0.023 0.000 2.518 107 F HA 0.300 4.827 4.527 -0.000 0.000 0.359 107 F C -1.339 174.441 175.800 -0.034 0.000 1.118 107 F CA -1.301 56.681 58.000 -0.030 0.000 1.287 107 F CB 0.179 39.160 39.000 -0.031 0.000 1.132 107 F HN 0.329 nan 8.300 nan 0.000 0.587 108 P HA 0.087 nan 4.420 nan 0.000 0.268 108 P C -0.162 177.164 177.300 0.043 0.000 1.205 108 P CA -0.391 62.743 63.100 0.057 0.000 0.771 108 P CB 0.939 32.651 31.700 0.019 0.000 0.858 109 R N 1.254 121.763 120.500 0.016 0.000 2.061 109 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 109 R C 0.519 176.802 176.300 -0.029 0.000 1.140 109 R CA 1.043 57.142 56.100 -0.001 0.000 0.940 109 R CB -1.867 28.430 30.300 -0.004 0.000 0.839 109 R HN 0.311 nan 8.270 nan 0.000 0.429 110 T N 2.026 116.553 114.554 -0.045 0.000 2.832 110 T HA 0.292 4.642 4.350 -0.000 0.000 0.296 110 T C -0.115 174.528 174.700 -0.094 0.000 0.968 110 T CA -0.475 61.581 62.100 -0.074 0.000 1.107 110 T CB 0.848 69.661 68.868 -0.092 0.000 0.916 110 T HN 0.107 nan 8.240 nan 0.000 0.517 111 L N 5.110 126.267 121.223 -0.111 0.000 2.342 111 L HA 0.387 4.727 4.340 -0.000 0.000 0.285 111 L C 0.280 177.036 176.870 -0.190 0.000 1.095 111 L CA -0.177 54.573 54.840 -0.150 0.000 0.843 111 L CB -0.271 41.702 42.059 -0.143 0.000 1.201 111 L HN 0.724 nan 8.230 nan 0.000 0.445 112 K N 1.722 121.993 120.400 -0.215 0.000 2.579 112 K HA 0.428 4.748 4.320 -0.000 0.000 0.284 112 K C -1.699 174.820 176.600 -0.135 0.000 0.990 112 K CA -0.923 55.258 56.287 -0.177 0.000 0.880 112 K CB 0.709 33.053 32.500 -0.259 0.000 1.488 112 K HN 0.066 nan 8.250 nan 0.000 0.425 113 W N 1.608 123.069 121.300 0.269 0.000 2.253 113 W HA 0.157 4.816 4.660 -0.000 0.000 0.322 113 W C 1.068 177.700 176.519 0.190 0.000 1.342 113 W CA 0.050 57.512 57.345 0.195 0.000 1.218 113 W CB 1.148 30.695 29.460 0.144 0.000 1.205 113 W HN 0.836 nan 8.180 nan 0.000 0.551 114 S N 1.345 117.242 115.700 0.327 0.000 2.558 114 S HA 0.016 4.486 4.470 -0.000 0.000 0.217 114 S C 0.351 175.058 174.600 0.178 0.000 0.975 114 S CA -0.213 58.109 58.200 0.204 0.000 0.912 114 S CB -0.262 63.012 63.200 0.124 0.000 0.776 114 S HN 0.511 nan 8.310 nan 0.000 0.526 115 K N 0.081 120.601 120.400 0.199 0.000 2.203 115 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 115 K C 0.272 176.880 176.600 0.014 0.000 0.944 115 K CA -0.978 55.357 56.287 0.080 0.000 0.829 115 K CB 1.027 33.548 32.500 0.034 0.000 1.125 115 K HN -0.157 nan 8.250 nan 0.000 0.430 116 M N 0.786 120.354 119.600 -0.053 0.000 2.476 116 M HA 0.074 4.554 4.480 -0.000 0.000 0.262 116 M C -0.216 175.915 176.300 -0.281 0.000 1.111 116 M CA 0.536 55.749 55.300 -0.146 0.000 1.127 116 M CB -0.736 31.809 32.600 -0.091 0.000 1.376 116 M HN 0.575 nan 8.290 nan 0.000 0.465 117 N N 1.659 120.215 118.700 -0.241 0.000 2.485 117 N HA 0.443 5.183 4.740 -0.000 0.000 0.243 117 N C -1.026 174.283 175.510 -0.335 0.000 0.987 117 N CA -0.037 52.840 53.050 -0.288 0.000 0.940 117 N CB 1.817 40.194 38.487 -0.183 0.000 1.122 117 N HN 0.181 nan 8.380 nan 0.000 0.509 118 L N 1.084 122.021 121.223 -0.477 0.000 2.330 118 L HA 0.525 4.865 4.340 -0.000 0.000 0.271 118 L C 0.799 177.486 176.870 -0.306 0.000 1.013 118 L CA -0.819 53.734 54.840 -0.477 0.000 0.816 118 L CB 1.911 43.568 42.059 -0.669 0.000 1.287 118 L HN 0.392 nan 8.230 nan 0.000 0.435 119 T N -1.601 112.802 114.554 -0.252 0.000 2.888 119 T HA 0.661 5.010 4.350 -0.000 0.000 0.284 119 T C -0.776 173.863 174.700 -0.102 0.000 1.017 119 T CA -0.617 61.378 62.100 -0.175 0.000 1.022 119 T CB 1.491 70.263 68.868 -0.159 0.000 1.013 119 T HN 0.491 nan 8.240 nan 0.000 0.465 120 Y N -0.245 119.917 120.300 -0.229 0.000 2.576 120 Y HA 0.828 5.377 4.550 -0.000 0.000 0.346 120 Y C -0.509 175.329 175.900 -0.103 0.000 1.018 120 Y CA -1.601 56.388 58.100 -0.185 0.000 1.050 120 Y CB 1.820 40.124 38.460 -0.259 0.000 1.280 120 Y HN 0.929 nan 8.280 nan 0.000 0.474 121 R N 3.117 123.641 120.500 0.041 0.000 2.538 121 R HA 0.557 4.897 4.340 -0.000 0.000 0.292 121 R C -1.965 174.359 176.300 0.040 0.000 1.008 121 R CA -0.718 55.365 56.100 -0.029 0.000 0.896 121 R CB 1.364 31.656 30.300 -0.014 0.000 1.187 121 R HN 0.960 nan 8.270 nan 0.000 0.440 122 I N 5.744 126.317 120.570 0.005 0.000 2.294 122 I HA 0.068 4.238 4.170 -0.000 0.000 0.295 122 I C 1.221 177.311 176.117 -0.044 0.000 1.098 122 I CA -0.358 60.908 61.300 -0.055 0.000 1.277 122 I CB 1.510 39.416 38.000 -0.157 0.000 1.434 122 I HN 0.524 nan 8.210 nan 0.000 0.498 123 V N 5.649 125.569 119.914 0.011 0.000 2.379 123 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 123 V C 0.617 176.777 176.094 0.109 0.000 1.044 123 V CA 1.459 63.800 62.300 0.068 0.000 1.036 123 V CB -0.880 30.998 31.823 0.091 0.000 0.664 123 V HN 0.996 nan 8.190 nan 0.000 0.453 124 N N -2.179 116.592 118.700 0.117 0.000 2.853 124 N HA 0.367 5.107 4.740 -0.000 0.000 0.258 124 N C -1.601 174.021 175.510 0.186 0.000 1.444 124 N CA -0.871 52.311 53.050 0.220 0.000 0.837 124 N CB 1.262 39.882 38.487 0.222 0.000 1.489 124 N HN 0.015 nan 8.380 nan 0.000 0.529 125 Y N -1.262 119.097 120.300 0.097 0.000 2.477 125 Y HA 0.524 5.074 4.550 -0.000 0.000 0.347 125 Y C 0.571 176.219 175.900 -0.420 0.000 0.981 125 Y CA -0.786 57.256 58.100 -0.096 0.000 1.033 125 Y CB 2.358 40.812 38.460 -0.009 0.000 1.245 125 Y HN 0.650 nan 8.280 nan 0.000 0.455 126 T N 3.528 117.537 114.554 -0.908 0.000 2.926 126 T HA 0.133 4.483 4.350 -0.000 0.000 0.307 126 T C -1.719 172.865 174.700 -0.193 0.000 1.059 126 T CA -1.346 60.340 62.100 -0.691 0.000 1.122 126 T CB 0.635 68.977 68.868 -0.877 0.000 0.972 126 T HN 0.450 nan 8.240 nan 0.000 0.545 127 P HA 0.076 nan 4.420 nan 0.000 0.229 127 P C 0.687 177.975 177.300 -0.020 0.000 1.160 127 P CA 0.471 63.553 63.100 -0.029 0.000 0.777 127 P CB 0.187 31.882 31.700 -0.009 0.000 0.814 128 D N -1.111 119.287 120.400 -0.002 0.000 2.269 128 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 128 D C 0.904 177.217 176.300 0.020 0.000 0.963 128 D CA 1.098 55.116 54.000 0.031 0.000 0.864 128 D CB -0.010 40.854 40.800 0.107 0.000 0.936 128 D HN 0.253 nan 8.370 nan 0.000 0.505 129 M N -0.819 118.783 119.600 0.004 0.000 2.619 129 M HA 0.213 4.693 4.480 -0.000 0.000 0.297 129 M C 0.053 176.350 176.300 -0.004 0.000 1.229 129 M CA -0.785 54.517 55.300 0.003 0.000 0.860 129 M CB 2.558 35.163 32.600 0.008 0.000 1.741 129 M HN -0.259 nan 8.290 nan 0.000 0.462 130 T N -2.697 111.846 114.554 -0.018 0.000 2.802 130 T HA 0.120 4.470 4.350 -0.000 0.000 0.305 130 T C 0.934 175.664 174.700 0.051 0.000 1.053 130 T CA -0.098 61.969 62.100 -0.055 0.000 1.058 130 T CB 0.423 69.254 68.868 -0.062 0.000 0.988 130 T HN 0.603 nan 8.240 nan 0.000 0.539 131 H N 1.229 120.241 119.070 -0.098 0.000 2.289 131 H HA -0.099 4.457 4.556 -0.000 0.000 0.296 131 H C 2.741 178.110 175.328 0.067 0.000 1.091 131 H CA 2.249 58.215 56.048 -0.137 0.000 1.274 131 H CB -0.980 28.564 29.762 -0.363 0.000 1.364 131 H HN 0.845 nan 8.280 nan 0.000 0.490 132 S N 0.441 116.231 115.700 0.150 0.000 2.383 132 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 132 S C 1.969 176.621 174.600 0.087 0.000 1.026 132 S CA 1.254 59.523 58.200 0.115 0.000 0.981 132 S CB -0.174 63.066 63.200 0.068 0.000 0.818 132 S HN 0.484 nan 8.310 nan 0.000 0.472 133 E N 0.806 121.039 120.200 0.056 0.000 2.077 133 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 133 E C 2.112 178.701 176.600 -0.019 0.000 0.989 133 E CA 1.295 57.704 56.400 0.016 0.000 0.800 133 E CB -0.310 29.392 29.700 0.003 0.000 0.746 133 E HN 0.411 nan 8.360 nan 0.000 0.452 134 V N 1.149 121.075 119.914 0.019 0.000 2.307 134 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 134 V C 1.962 177.979 176.094 -0.129 0.000 1.045 134 V CA 1.842 64.064 62.300 -0.129 0.000 1.024 134 V CB -0.421 31.437 31.823 0.059 0.000 0.651 134 V HN 0.210 nan 8.190 nan 0.000 0.449 135 E N 0.003 120.294 120.200 0.151 0.000 2.058 135 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 135 E C 2.316 179.018 176.600 0.170 0.000 0.997 135 E CA 1.488 58.027 56.400 0.233 0.000 0.801 135 E CB -0.184 29.667 29.700 0.251 0.000 0.746 135 E HN 0.491 nan 8.360 nan 0.000 0.450 136 K N 0.088 120.540 120.400 0.086 0.000 2.063 136 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 136 K C 2.154 178.762 176.600 0.012 0.000 1.048 136 K CA 1.132 57.450 56.287 0.051 0.000 0.928 136 K CB -0.139 32.366 32.500 0.009 0.000 0.713 136 K HN 0.090 nan 8.250 nan 0.000 0.442 137 A N 0.616 123.391 122.820 -0.074 0.000 1.902 137 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 137 A C 1.873 179.477 177.584 0.034 0.000 1.181 137 A CA 1.342 53.322 52.037 -0.096 0.000 0.623 137 A CB -0.597 18.255 19.000 -0.247 0.000 0.818 137 A HN 0.187 nan 8.150 nan 0.000 0.443 138 F N 0.070 120.067 119.950 0.078 0.000 2.206 138 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 138 F C 2.179 178.081 175.800 0.169 0.000 1.090 138 F CA 1.217 59.270 58.000 0.088 0.000 1.323 138 F CB -0.595 38.468 39.000 0.105 0.000 1.028 138 F HN 0.233 nan 8.300 nan 0.000 0.492 139 K N 0.851 121.491 120.400 0.399 0.000 2.057 139 K HA -0.232 4.088 4.320 -0.000 0.000 0.207 139 K C 2.262 179.034 176.600 0.286 0.000 1.049 139 K CA 1.610 58.122 56.287 0.375 0.000 0.931 139 K CB -0.155 32.528 32.500 0.304 0.000 0.714 139 K HN 0.120 nan 8.250 nan 0.000 0.440 140 K N -0.091 120.418 120.400 0.181 0.000 2.097 140 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 140 K C 1.937 178.732 176.600 0.326 0.000 1.050 140 K CA 1.120 57.462 56.287 0.092 0.000 0.938 140 K CB -0.130 32.200 32.500 -0.283 0.000 0.718 140 K HN 0.251 nan 8.250 nan 0.000 0.442 141 A N 0.451 123.531 122.820 0.435 0.000 1.902 141 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 141 A C 1.828 179.565 177.584 0.255 0.000 1.181 141 A CA 1.179 53.421 52.037 0.342 0.000 0.623 141 A CB -0.678 18.382 19.000 0.100 0.000 0.818 141 A HN 0.316 nan 8.150 nan 0.000 0.443 142 F N 0.040 120.131 119.950 0.235 0.000 2.234 142 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 142 F C 2.198 178.060 175.800 0.104 0.000 1.087 142 F CA 1.618 59.550 58.000 -0.114 0.000 1.340 142 F CB -0.237 38.417 39.000 -0.576 0.000 1.031 142 F HN 0.192 nan 8.300 nan 0.000 0.500 143 K N 0.394 120.994 120.400 0.334 0.000 2.148 143 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 143 K C 1.999 178.718 176.600 0.198 0.000 1.050 143 K CA 0.889 57.339 56.287 0.271 0.000 0.942 143 K CB -0.155 32.470 32.500 0.209 0.000 0.724 143 K HN 0.076 nan 8.250 nan 0.000 0.446 144 V N 0.237 120.230 119.914 0.132 0.000 2.324 144 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 144 V C 1.677 177.662 176.094 -0.183 0.000 1.060 144 V CA 2.167 64.414 62.300 -0.088 0.000 1.042 144 V CB -0.530 31.112 31.823 -0.302 0.000 0.650 144 V HN 0.481 nan 8.190 nan 0.000 0.450 145 W N 0.056 121.498 121.300 0.237 0.000 2.539 145 W HA -0.037 4.622 4.660 -0.000 0.000 0.281 145 W C 2.860 179.547 176.519 0.280 0.000 1.220 145 W CA 0.883 58.378 57.345 0.250 0.000 1.332 145 W CB -0.636 28.983 29.460 0.265 0.000 1.095 145 W HN 0.272 nan 8.180 nan 0.000 0.571 146 S N -0.268 115.767 115.700 0.557 0.000 2.442 146 S HA -0.184 4.285 4.470 -0.000 0.000 0.236 146 S C 1.228 175.961 174.600 0.223 0.000 1.007 146 S CA 1.546 59.974 58.200 0.379 0.000 0.965 146 S CB -0.491 62.947 63.200 0.397 0.000 0.773 146 S HN 0.098 nan 8.310 nan 0.000 0.504 147 D N 1.336 121.852 120.400 0.194 0.000 2.312 147 D HA 0.015 4.655 4.640 -0.000 0.000 0.211 147 D C 1.578 177.943 176.300 0.108 0.000 0.964 147 D CA 1.124 55.196 54.000 0.119 0.000 0.877 147 D CB 0.285 41.133 40.800 0.081 0.000 0.924 147 D HN 0.601 nan 8.370 nan 0.000 0.515 148 V N -2.927 117.080 119.914 0.154 0.000 3.253 148 V HA 0.352 4.472 4.120 -0.000 0.000 0.320 148 V C 0.385 176.597 176.094 0.197 0.000 1.442 148 V CA 0.112 62.505 62.300 0.155 0.000 1.097 148 V CB 0.127 32.040 31.823 0.150 0.000 1.008 148 V HN 0.043 nan 8.190 nan 0.000 0.463 149 T N -3.362 111.307 114.554 0.191 0.000 2.778 149 T HA 0.653 5.003 4.350 -0.000 0.000 0.293 149 T C -2.813 171.941 174.700 0.091 0.000 1.144 149 T CA -1.092 61.107 62.100 0.165 0.000 1.010 149 T CB 1.569 70.532 68.868 0.159 0.000 1.325 149 T HN 0.002 nan 8.240 nan 0.000 0.515 150 P HA 0.345 nan 4.420 nan 0.000 0.255 150 P C -0.086 177.166 177.300 -0.079 0.000 1.301 150 P CA -0.205 62.900 63.100 0.008 0.000 0.817 150 P CB -0.183 31.535 31.700 0.030 0.000 1.259 151 L N 0.429 121.565 121.223 -0.145 0.000 2.417 151 L HA 0.213 4.553 4.340 -0.000 0.000 0.268 151 L C 0.648 177.271 176.870 -0.411 0.000 1.158 151 L CA 0.006 54.623 54.840 -0.371 0.000 0.819 151 L CB 0.199 41.953 42.059 -0.508 0.000 1.112 151 L HN -0.036 nan 8.230 nan 0.000 0.458 152 N N 1.983 120.328 118.700 -0.591 0.000 2.240 152 N HA 0.567 5.307 4.740 -0.000 0.000 0.302 152 N C -1.322 173.725 175.510 -0.771 0.000 1.106 152 N CA -0.419 52.347 53.050 -0.473 0.000 0.778 152 N CB 2.259 40.609 38.487 -0.228 0.000 1.431 152 N HN 0.223 nan 8.380 nan 0.000 0.479 153 F N 0.061 119.924 119.950 -0.146 0.000 2.518 153 F HA 0.409 4.935 4.527 -0.000 0.000 0.323 153 F C 0.359 176.083 175.800 -0.127 0.000 1.129 153 F CA -0.434 57.415 58.000 -0.252 0.000 0.920 153 F CB 2.128 40.815 39.000 -0.522 0.000 1.160 153 F HN 0.078 nan 8.300 nan 0.000 0.440 154 T N 3.051 117.595 114.554 -0.016 0.000 2.841 154 T HA 0.405 4.754 4.350 -0.000 0.000 0.283 154 T C -0.653 173.823 174.700 -0.373 0.000 1.000 154 T CA -0.789 61.246 62.100 -0.109 0.000 0.977 154 T CB 1.786 70.588 68.868 -0.110 0.000 0.979 154 T HN 0.500 nan 8.240 nan 0.000 0.446 155 R N 3.278 123.471 120.500 -0.512 0.000 2.254 155 R HA 0.526 4.866 4.340 -0.000 0.000 0.318 155 R C -0.869 175.224 176.300 -0.343 0.000 1.031 155 R CA -0.508 55.066 56.100 -0.876 0.000 0.905 155 R CB 0.358 30.198 30.300 -0.766 0.000 1.050 155 R HN 0.560 nan 8.270 nan 0.000 0.456 156 L N 4.245 125.289 121.223 -0.297 0.000 2.322 156 L HA 0.312 4.652 4.340 -0.000 0.000 0.279 156 L C 1.176 178.037 176.870 -0.015 0.000 1.036 156 L CA -0.735 54.067 54.840 -0.062 0.000 0.807 156 L CB 1.787 43.806 42.059 -0.068 0.000 1.226 156 L HN 0.732 nan 8.230 nan 0.000 0.433 157 H N 0.468 119.500 119.070 -0.063 0.000 2.553 157 H HA 0.068 4.624 4.556 -0.000 0.000 0.265 157 H C -0.535 174.794 175.328 0.001 0.000 0.964 157 H CA 0.119 56.156 56.048 -0.018 0.000 1.156 157 H CB 0.712 30.470 29.762 -0.006 0.000 1.411 157 H HN 0.699 nan 8.280 nan 0.000 0.558 158 D N -1.240 119.219 120.400 0.099 0.000 2.713 158 D HA 0.308 4.948 4.640 -0.000 0.000 0.306 158 D C 0.537 176.858 176.300 0.034 0.000 1.299 158 D CA 0.075 54.111 54.000 0.060 0.000 0.823 158 D CB 1.208 42.046 40.800 0.062 0.000 1.353 158 D HN 0.239 nan 8.370 nan 0.000 0.447 159 G N -0.850 107.969 108.800 0.031 0.000 2.632 159 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.224 159 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.224 159 G C -0.760 174.151 174.900 0.019 0.000 1.341 159 G CA -0.209 44.904 45.100 0.021 0.000 0.880 159 G HN 0.636 nan 8.290 nan 0.000 0.566 160 I N 1.851 122.427 120.570 0.010 0.000 2.325 160 I HA 0.599 4.769 4.170 -0.000 0.000 0.291 160 I C 1.087 177.202 176.117 -0.003 0.000 1.019 160 I CA 0.152 61.458 61.300 0.011 0.000 1.302 160 I CB 0.245 38.250 38.000 0.007 0.000 1.401 160 I HN 1.112 nan 8.210 nan 0.000 0.485 161 A N 5.488 128.310 122.820 0.002 0.000 2.330 161 A HA 0.471 4.791 4.320 -0.000 0.000 0.329 161 A C 0.826 178.403 177.584 -0.011 0.000 1.135 161 A CA -0.579 51.443 52.037 -0.024 0.000 0.817 161 A CB 0.963 19.945 19.000 -0.030 0.000 1.269 161 A HN 0.705 nan 8.150 nan 0.000 0.469 162 D N 0.090 120.444 120.400 -0.077 0.000 2.123 162 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 162 D C 0.159 176.468 176.300 0.016 0.000 0.992 162 D CA 1.824 55.759 54.000 -0.109 0.000 0.833 162 D CB 0.047 40.554 40.800 -0.489 0.000 0.954 162 D HN 0.481 nan 8.370 nan 0.000 0.455 163 I N 1.657 122.230 120.570 0.005 0.000 2.420 163 I HA 0.114 4.284 4.170 -0.000 0.000 0.282 163 I C -0.306 175.879 176.117 0.112 0.000 1.019 163 I CA -0.358 60.998 61.300 0.092 0.000 1.130 163 I CB 1.408 39.438 38.000 0.051 0.000 1.262 163 I HN -0.299 nan 8.210 nan 0.000 0.454 164 M N 7.293 126.977 119.600 0.140 0.000 2.080 164 M HA 0.478 4.957 4.480 -0.000 0.000 0.350 164 M C -0.435 175.957 176.300 0.154 0.000 1.173 164 M CA -0.211 55.174 55.300 0.141 0.000 1.052 164 M CB 1.151 33.852 32.600 0.168 0.000 1.577 164 M HN 0.389 nan 8.290 nan 0.000 0.455 165 I N 3.035 123.660 120.570 0.092 0.000 2.354 165 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 165 I C 0.107 176.243 176.117 0.031 0.000 0.989 165 I CA -0.250 61.067 61.300 0.028 0.000 1.188 165 I CB 1.715 39.581 38.000 -0.224 0.000 1.342 165 I HN 0.755 nan 8.210 nan 0.000 0.457 166 S N 5.049 120.794 115.700 0.074 0.000 2.556 166 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 166 S C -1.065 173.510 174.600 -0.041 0.000 1.135 166 S CA -0.830 57.404 58.200 0.058 0.000 0.858 166 S CB 1.560 64.817 63.200 0.094 0.000 1.114 166 S HN 0.270 nan 8.310 nan 0.000 0.468 167 F N 0.618 120.631 119.950 0.105 0.000 2.450 167 F HA 0.856 5.383 4.527 -0.000 0.000 0.332 167 F C 1.082 176.929 175.800 0.078 0.000 1.093 167 F CA 0.237 58.301 58.000 0.106 0.000 1.003 167 F CB 2.280 41.322 39.000 0.069 0.000 1.151 167 F HN 1.121 nan 8.300 nan 0.000 0.474 168 G N 1.657 110.605 108.800 0.247 0.000 2.623 168 G HA2 0.664 4.624 3.960 -0.000 0.000 0.290 168 G HA3 0.664 4.624 3.960 -0.000 0.000 0.290 168 G C -1.877 173.176 174.900 0.255 0.000 1.437 168 G CA -0.857 44.358 45.100 0.193 0.000 0.798 168 G HN 0.777 nan 8.290 nan 0.000 0.488 169 I N -2.833 117.904 120.570 0.278 0.000 2.785 169 I HA 0.727 4.896 4.170 -0.000 0.000 0.302 169 I C 0.418 176.748 176.117 0.354 0.000 1.069 169 I CA -1.074 60.411 61.300 0.308 0.000 1.045 169 I CB 2.308 40.422 38.000 0.191 0.000 1.236 169 I HN 0.607 nan 8.210 nan 0.000 0.429 170 K N 1.618 122.238 120.400 0.366 0.000 1.931 170 K HA -0.209 4.111 4.320 -0.000 0.000 0.126 170 K C -0.201 176.569 176.600 0.284 0.000 1.372 170 K CA 1.333 57.784 56.287 0.274 0.000 0.483 170 K CB -1.246 31.354 32.500 0.166 0.000 0.562 170 K HN 0.828 nan 8.250 nan 0.000 0.923 171 E N 3.019 123.307 120.200 0.146 0.000 2.366 171 E HA 0.007 4.357 4.350 -0.000 0.000 0.266 171 E C 0.936 177.596 176.600 0.100 0.000 1.015 171 E CA 0.385 56.809 56.400 0.040 0.000 0.906 171 E CB 0.052 29.747 29.700 -0.008 0.000 0.979 171 E HN 0.639 nan 8.360 nan 0.000 0.443 172 H N 1.105 120.163 119.070 -0.019 0.000 3.007 172 H HA 0.299 4.855 4.556 -0.000 0.000 0.251 172 H C 0.619 175.904 175.328 -0.071 0.000 1.188 172 H CA 0.039 56.075 56.048 -0.020 0.000 1.017 172 H CB 0.455 30.225 29.762 0.013 0.000 1.805 172 H HN 0.659 nan 8.280 nan 0.000 0.659 173 G N 1.570 110.201 108.800 -0.281 0.000 2.181 173 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.152 173 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.152 173 G C -0.811 173.891 174.900 -0.329 0.000 1.026 173 G CA 0.042 45.001 45.100 -0.235 0.000 0.699 173 G HN 0.819 nan 8.290 nan 0.000 0.497 174 D N -2.191 117.956 120.400 -0.422 0.000 2.851 174 D HA 0.545 5.184 4.640 -0.000 0.000 0.339 174 D C 0.052 176.084 176.300 -0.446 0.000 1.347 174 D CA -1.046 52.717 54.000 -0.395 0.000 0.888 174 D CB -0.193 40.620 40.800 0.021 0.000 1.431 174 D HN -0.079 nan 8.370 nan 0.000 0.509 175 F N -1.064 118.787 119.950 -0.165 0.000 2.692 175 F HA 0.298 4.825 4.527 -0.000 0.000 0.303 175 F C -0.043 175.280 175.800 -0.795 0.000 1.114 175 F CA -0.162 57.571 58.000 -0.445 0.000 1.361 175 F CB -0.181 38.522 39.000 -0.496 0.000 1.063 175 F HN 0.193 nan 8.300 nan 0.000 0.550 176 Y N 1.179 121.326 120.300 -0.255 0.000 2.553 176 Y HA 0.327 4.876 4.550 -0.000 0.000 0.369 176 Y C -2.284 173.339 175.900 -0.463 0.000 0.964 176 Y CA -3.414 54.405 58.100 -0.469 0.000 1.156 176 Y CB -0.441 37.398 38.460 -1.034 0.000 1.218 176 Y HN -0.129 nan 8.280 nan 0.000 0.630 177 P HA -0.028 nan 4.420 nan 0.000 0.268 177 P C -0.164 177.116 177.300 -0.033 0.000 1.205 177 P CA 0.223 63.247 63.100 -0.128 0.000 0.771 177 P CB 0.933 32.598 31.700 -0.058 0.000 0.858 178 F N 1.621 121.735 119.950 0.273 0.000 2.373 178 F HA 0.175 4.702 4.527 -0.000 0.000 0.302 178 F C 1.600 177.462 175.800 0.102 0.000 1.247 178 F CA 0.355 58.457 58.000 0.170 0.000 1.169 178 F CB 0.018 39.110 39.000 0.153 0.000 1.309 178 F HN 0.337 nan 8.300 nan 0.000 0.537 179 D N -1.616 118.966 120.400 0.304 0.000 2.651 179 D HA 0.358 4.998 4.640 -0.000 0.000 0.280 179 D C 0.540 176.898 176.300 0.096 0.000 1.496 179 D CA 0.340 54.432 54.000 0.154 0.000 0.792 179 D CB -0.009 40.860 40.800 0.116 0.000 1.144 179 D HN 0.801 nan 8.370 nan 0.000 0.470 180 G N 1.068 109.926 108.800 0.096 0.000 2.681 180 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 180 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 180 G C -2.699 172.199 174.900 -0.004 0.000 1.353 180 G CA -0.766 44.360 45.100 0.044 0.000 0.872 180 G HN 0.221 nan 8.290 nan 0.000 0.557 181 P HA 0.401 nan 4.420 nan 0.000 0.265 181 P C 0.707 177.980 177.300 -0.045 0.000 1.193 181 P CA 1.270 64.343 63.100 -0.046 0.000 0.765 181 P CB 0.846 32.529 31.700 -0.028 0.000 0.823 182 S N 1.153 116.803 115.700 -0.085 0.000 3.387 182 S HA -0.084 4.386 4.470 -0.000 0.000 0.633 182 S C 1.034 175.566 174.600 -0.114 0.000 2.641 182 S CA 1.174 59.313 58.200 -0.101 0.000 2.931 182 S CB -1.880 61.335 63.200 0.026 0.000 0.327 182 S HN 1.134 nan 8.310 nan 0.000 1.716 183 G N 1.284 110.042 108.800 -0.070 0.000 2.614 183 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.303 183 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.303 183 G C -0.073 174.779 174.900 -0.081 0.000 1.270 183 G CA 0.166 45.239 45.100 -0.045 0.000 0.988 183 G HN 1.340 nan 8.290 nan 0.000 0.551 184 L N 1.319 122.545 121.223 0.006 0.000 2.706 184 L HA -0.012 4.328 4.340 -0.000 0.000 0.282 184 L C 1.853 178.707 176.870 -0.027 0.000 1.219 184 L CA 0.777 55.660 54.840 0.072 0.000 0.935 184 L CB 0.125 42.344 42.059 0.267 0.000 1.204 184 L HN 0.516 nan 8.230 nan 0.000 0.491 185 L N 3.779 124.941 121.223 -0.101 0.000 2.408 185 L HA 0.307 4.647 4.340 -0.000 0.000 0.215 185 L C 0.671 177.519 176.870 -0.037 0.000 1.081 185 L CA 0.321 55.043 54.840 -0.196 0.000 0.840 185 L CB 0.023 41.898 42.059 -0.307 0.000 1.002 185 L HN 0.781 nan 8.230 nan 0.000 0.468 186 A N -0.813 122.063 122.820 0.092 0.000 2.549 186 A HA 0.582 4.902 4.320 -0.000 0.000 0.291 186 A C -1.579 176.088 177.584 0.138 0.000 1.034 186 A CA -0.640 51.414 52.037 0.030 0.000 0.655 186 A CB 0.863 19.604 19.000 -0.432 0.000 1.299 186 A HN 0.267 nan 8.150 nan 0.000 0.427 187 H N -0.745 118.245 119.070 -0.133 0.000 2.981 187 H HA 0.895 5.451 4.556 -0.000 0.000 0.327 187 H C -0.931 174.124 175.328 -0.455 0.000 1.342 187 H CA -0.465 55.410 56.048 -0.289 0.000 1.123 187 H CB 1.286 30.814 29.762 -0.389 0.000 1.851 187 H HN 2.002 nan 8.280 nan 0.000 0.531 188 A N 1.236 123.734 122.820 -0.535 0.000 2.572 188 A HA 0.608 4.928 4.320 -0.000 0.000 0.295 188 A C -1.868 175.397 177.584 -0.531 0.000 1.072 188 A CA -0.757 50.986 52.037 -0.491 0.000 0.691 188 A CB 1.488 20.403 19.000 -0.142 0.000 1.291 188 A HN 0.393 nan 8.150 nan 0.000 0.404 189 F N 1.678 121.525 119.950 -0.171 0.000 2.397 189 F HA 0.556 5.083 4.527 -0.000 0.000 0.331 189 F C -1.680 174.086 175.800 -0.056 0.000 1.090 189 F CA -1.896 56.033 58.000 -0.117 0.000 1.065 189 F CB 1.447 40.416 39.000 -0.053 0.000 1.184 189 F HN 0.332 nan 8.300 nan 0.000 0.499 190 P HA 0.158 nan 4.420 nan 0.000 0.274 190 P C -2.728 174.530 177.300 -0.069 0.000 1.256 190 P CA -1.595 61.510 63.100 0.008 0.000 0.795 190 P CB -0.086 31.586 31.700 -0.046 0.000 1.038 191 P HA 0.292 nan 4.420 nan 0.000 0.266 191 P C 0.271 177.161 177.300 -0.683 0.000 1.195 191 P CA 0.936 63.526 63.100 -0.850 0.000 0.768 191 P CB -0.036 30.931 31.700 -1.221 0.000 0.838 192 G N 2.304 110.626 108.800 -0.796 0.000 2.337 192 G HA2 0.312 4.272 3.960 -0.000 0.000 0.298 192 G HA3 0.312 4.272 3.960 -0.000 0.000 0.298 192 G C -3.323 171.498 174.900 -0.131 0.000 1.335 192 G CA -0.824 44.058 45.100 -0.362 0.000 0.875 192 G HN 0.333 nan 8.290 nan 0.000 0.579 193 P HA 0.295 nan 4.420 nan 0.000 0.277 193 P C 0.562 177.828 177.300 -0.057 0.000 1.276 193 P CA 0.179 63.286 63.100 0.011 0.000 0.788 193 P CB 0.625 32.328 31.700 0.006 0.000 1.114 194 N N -1.113 117.521 118.700 -0.109 0.000 1.854 194 N HA -0.286 4.453 4.740 -0.000 0.000 0.172 194 N C 1.267 176.587 175.510 -0.316 0.000 0.700 194 N CA 1.883 54.746 53.050 -0.312 0.000 1.268 194 N CB -1.936 36.303 38.487 -0.413 0.000 1.408 194 N HN 0.568 nan 8.380 nan 0.000 0.428 195 Y N 1.889 122.096 120.300 -0.155 0.000 2.546 195 Y HA 0.278 4.828 4.550 -0.000 0.000 0.287 195 Y C 1.955 177.745 175.900 -0.184 0.000 1.158 195 Y CA 0.113 58.050 58.100 -0.272 0.000 1.307 195 Y CB -0.102 37.945 38.460 -0.689 0.000 1.036 195 Y HN 0.430 nan 8.280 nan 0.000 0.532 196 G N 0.235 109.056 108.800 0.035 0.000 2.305 196 G HA2 0.306 4.266 3.960 -0.000 0.000 0.243 196 G HA3 0.306 4.266 3.960 -0.000 0.000 0.243 196 G C 1.102 176.181 174.900 0.300 0.000 1.288 196 G CA 0.461 45.621 45.100 0.101 0.000 0.901 196 G HN 0.584 nan 8.290 nan 0.000 0.516 197 G N 2.223 111.232 108.800 0.349 0.000 2.268 197 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.240 197 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.240 197 G C 0.298 175.384 174.900 0.310 0.000 1.010 197 G CA 0.354 45.725 45.100 0.453 0.000 0.618 197 G HN 0.820 nan 8.290 nan 0.000 0.516 198 D N 1.397 121.977 120.400 0.301 0.000 2.443 198 D HA 0.543 5.183 4.640 -0.000 0.000 0.239 198 D C 0.538 176.869 176.300 0.053 0.000 1.136 198 D CA 1.288 55.422 54.000 0.224 0.000 0.879 198 D CB 1.230 42.194 40.800 0.274 0.000 1.195 198 D HN 0.945 nan 8.370 nan 0.000 0.443 199 A N 2.799 125.616 122.820 -0.005 0.000 2.343 199 A HA 0.508 4.828 4.320 -0.000 0.000 0.308 199 A C -0.989 176.489 177.584 -0.176 0.000 1.092 199 A CA -0.657 51.263 52.037 -0.195 0.000 0.751 199 A CB 0.754 19.788 19.000 0.057 0.000 1.203 199 A HN 0.685 nan 8.150 nan 0.000 0.452 200 H N 0.660 119.407 119.070 -0.539 0.000 2.495 200 H HA 0.593 5.149 4.556 -0.000 0.000 0.348 200 H C -1.518 173.521 175.328 -0.481 0.000 1.113 200 H CA -0.473 55.373 56.048 -0.337 0.000 1.195 200 H CB 1.881 31.491 29.762 -0.254 0.000 1.521 200 H HN 0.593 nan 8.280 nan 0.000 0.509 201 F N 0.791 120.647 119.950 -0.157 0.000 2.520 201 F HA 0.106 4.632 4.527 -0.000 0.000 0.322 201 F C 0.216 175.794 175.800 -0.370 0.000 1.103 201 F CA -1.025 56.776 58.000 -0.331 0.000 0.926 201 F CB 1.480 39.982 39.000 -0.829 0.000 1.154 201 F HN 0.504 nan 8.300 nan 0.000 0.453 202 D N 2.461 122.484 120.400 -0.628 0.000 2.346 202 D HA -0.025 4.615 4.640 -0.000 0.000 0.260 202 D C 0.439 176.828 176.300 0.149 0.000 1.252 202 D CA 0.396 53.898 54.000 -0.831 0.000 0.895 202 D CB 0.574 40.766 40.800 -1.014 0.000 1.097 202 D HN 0.468 nan 8.370 nan 0.000 0.489 203 D N 2.440 122.980 120.400 0.232 0.000 2.336 203 D HA -0.056 4.584 4.640 -0.000 0.000 0.229 203 D C 0.262 176.652 176.300 0.151 0.000 1.061 203 D CA 0.147 54.355 54.000 0.347 0.000 0.875 203 D CB 0.373 41.340 40.800 0.278 0.000 0.904 203 D HN 0.422 nan 8.370 nan 0.000 0.525 204 D N 0.221 120.651 120.400 0.050 0.000 2.339 204 D HA -0.008 4.632 4.640 -0.000 0.000 0.217 204 D C 0.351 176.589 176.300 -0.104 0.000 1.050 204 D CA 0.273 54.268 54.000 -0.009 0.000 0.856 204 D CB 0.566 41.369 40.800 0.005 0.000 0.922 204 D HN 0.218 nan 8.370 nan 0.000 0.518 205 E N 0.284 120.352 120.200 -0.221 0.000 2.318 205 E HA 0.198 4.548 4.350 -0.000 0.000 0.265 205 E C 0.024 176.326 176.600 -0.498 0.000 1.069 205 E CA -0.149 55.968 56.400 -0.471 0.000 0.893 205 E CB 0.834 29.931 29.700 -1.005 0.000 1.076 205 E HN -0.185 nan 8.360 nan 0.000 0.414 206 T N 2.201 116.522 114.554 -0.388 0.000 2.738 206 T HA 0.165 4.515 4.350 -0.000 0.000 0.294 206 T C -0.373 174.124 174.700 -0.338 0.000 0.914 206 T CA -0.275 61.661 62.100 -0.273 0.000 1.052 206 T CB -0.275 68.487 68.868 -0.175 0.000 0.897 206 T HN 0.179 nan 8.240 nan 0.000 0.522 207 W N 3.037 124.352 121.300 0.025 0.000 2.316 207 W HA 0.473 5.133 4.660 -0.000 0.000 0.311 207 W C 0.995 177.511 176.519 -0.005 0.000 1.217 207 W CA -0.689 56.674 57.345 0.031 0.000 1.199 207 W CB 0.858 30.336 29.460 0.030 0.000 1.202 207 W HN 0.604 nan 8.180 nan 0.000 0.528 208 T N -1.482 113.226 114.554 0.257 0.000 2.838 208 T HA 0.426 4.776 4.350 -0.000 0.000 0.292 208 T C -0.073 174.714 174.700 0.145 0.000 1.113 208 T CA -1.004 61.175 62.100 0.132 0.000 1.008 208 T CB 1.628 70.520 68.868 0.041 0.000 1.259 208 T HN 0.112 nan 8.240 nan 0.000 0.520 209 S N 0.829 116.585 115.700 0.092 0.000 2.561 209 S HA 0.456 4.926 4.470 -0.000 0.000 0.245 209 S C 0.566 175.228 174.600 0.102 0.000 1.001 209 S CA -0.241 58.016 58.200 0.095 0.000 1.002 209 S CB -0.589 62.638 63.200 0.044 0.000 0.805 209 S HN 0.973 nan 8.310 nan 0.000 0.458 210 S N 0.567 116.321 115.700 0.092 0.000 3.132 210 S HA 0.447 4.917 4.470 -0.000 0.000 0.322 210 S C 0.982 175.544 174.600 -0.063 0.000 1.124 210 S CA 0.141 58.371 58.200 0.051 0.000 0.906 210 S CB 0.670 63.861 63.200 -0.014 0.000 1.349 210 S HN 0.180 nan 8.310 nan 0.000 0.686 211 S N -0.426 115.101 115.700 -0.290 0.000 2.524 211 S HA 0.309 4.779 4.470 -0.000 0.000 0.216 211 S C 0.399 174.675 174.600 -0.539 0.000 0.987 211 S CA -0.381 57.307 58.200 -0.853 0.000 0.909 211 S CB -0.538 62.255 63.200 -0.678 0.000 0.781 211 S HN 0.583 nan 8.310 nan 0.000 0.521 212 K N 1.527 121.747 120.400 -0.299 0.000 2.168 212 K HA 0.492 4.812 4.320 -0.000 0.000 0.258 212 K C 1.309 177.742 176.600 -0.278 0.000 1.010 212 K CA 0.206 56.343 56.287 -0.251 0.000 0.929 212 K CB 0.221 32.623 32.500 -0.165 0.000 0.998 212 K HN 0.291 nan 8.250 nan 0.000 0.479 213 G N 0.984 109.578 108.800 -0.343 0.000 2.627 213 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.312 213 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.312 213 G C -0.917 173.560 174.900 -0.706 0.000 1.299 213 G CA 0.191 45.008 45.100 -0.472 0.000 0.989 213 G HN 0.545 nan 8.290 nan 0.000 0.547 214 Y N 0.992 121.093 120.300 -0.333 0.000 2.335 214 Y HA 0.473 5.023 4.550 -0.000 0.000 0.338 214 Y C 0.719 176.652 175.900 0.054 0.000 0.977 214 Y CA -0.775 57.116 58.100 -0.349 0.000 1.114 214 Y CB 1.490 39.505 38.460 -0.743 0.000 1.182 214 Y HN 0.558 nan 8.280 nan 0.000 0.463 215 N N 3.796 122.737 118.700 0.403 0.000 2.420 215 N HA -0.037 4.703 4.740 -0.000 0.000 0.262 215 N C 0.764 176.566 175.510 0.486 0.000 1.144 215 N CA 0.059 53.382 53.050 0.454 0.000 0.952 215 N CB 0.876 39.693 38.487 0.550 0.000 1.081 215 N HN 0.817 nan 8.380 nan 0.000 0.480 216 L N 6.784 128.256 121.223 0.415 0.000 2.046 216 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 216 L C 1.903 178.801 176.870 0.047 0.000 1.077 216 L CA 1.662 56.609 54.840 0.178 0.000 0.747 216 L CB -1.071 40.919 42.059 -0.116 0.000 0.896 216 L HN 0.640 nan 8.230 nan 0.000 0.432 217 F N -0.044 119.872 119.950 -0.056 0.000 2.065 217 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 217 F C 2.023 177.767 175.800 -0.094 0.000 1.112 217 F CA 2.105 60.045 58.000 -0.099 0.000 1.212 217 F CB -0.697 38.253 39.000 -0.082 0.000 0.975 217 F HN 0.093 nan 8.300 nan 0.000 0.476 218 L N -0.566 120.419 121.223 -0.396 0.000 2.056 218 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 218 L C 2.424 179.174 176.870 -0.200 0.000 1.078 218 L CA 1.087 55.584 54.840 -0.571 0.000 0.749 218 L CB -0.854 41.044 42.059 -0.268 0.000 0.901 218 L HN 0.064 nan 8.230 nan 0.000 0.433 219 V N 0.042 120.021 119.914 0.109 0.000 2.358 219 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 219 V C 2.750 178.888 176.094 0.073 0.000 1.047 219 V CA 1.712 64.134 62.300 0.204 0.000 1.035 219 V CB -0.827 31.248 31.823 0.420 0.000 0.658 219 V HN 0.459 nan 8.190 nan 0.000 0.452 220 A N 0.155 122.955 122.820 -0.032 0.000 1.902 220 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 220 A C 2.455 179.611 177.584 -0.713 0.000 1.181 220 A CA 2.095 53.874 52.037 -0.429 0.000 0.623 220 A CB -0.839 17.905 19.000 -0.426 0.000 0.818 220 A HN 0.565 nan 8.150 nan 0.000 0.443 221 A N -0.740 121.819 122.820 -0.435 0.000 1.883 221 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 221 A C 2.015 179.659 177.584 0.100 0.000 1.186 221 A CA 2.268 54.182 52.037 -0.205 0.000 0.624 221 A CB -0.993 17.683 19.000 -0.539 0.000 0.822 221 A HN 0.832 nan 8.150 nan 0.000 0.444 222 H N -0.407 118.614 119.070 -0.082 0.000 2.293 222 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 222 H C 2.014 177.295 175.328 -0.078 0.000 1.082 222 H CA 1.937 57.986 56.048 0.003 0.000 1.308 222 H CB 0.039 29.812 29.762 0.018 0.000 1.375 222 H HN 0.382 nan 8.280 nan 0.000 0.495 223 E N 0.385 120.602 120.200 0.029 0.000 2.118 223 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 223 E C 2.311 178.907 176.600 -0.006 0.000 0.992 223 E CA 1.081 57.473 56.400 -0.013 0.000 0.804 223 E CB -0.539 29.040 29.700 -0.201 0.000 0.741 223 E HN 0.637 nan 8.360 nan 0.000 0.458 224 F N 0.576 120.459 119.950 -0.112 0.000 2.365 224 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 224 F C 2.418 177.954 175.800 -0.438 0.000 1.090 224 F CA 0.224 58.089 58.000 -0.225 0.000 1.408 224 F CB -0.263 38.538 39.000 -0.332 0.000 1.060 224 F HN 0.130 nan 8.300 nan 0.000 0.534 225 G N -0.080 108.503 108.800 -0.362 0.000 2.440 225 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 225 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 225 G C 1.331 175.953 174.900 -0.464 0.000 1.154 225 G CA 0.786 45.426 45.100 -0.767 0.000 0.767 225 G HN 0.335 nan 8.290 nan 0.000 0.552 226 H N 0.868 119.800 119.070 -0.230 0.000 2.357 226 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 226 H C 3.005 178.289 175.328 -0.073 0.000 1.082 226 H CA 1.346 57.289 56.048 -0.175 0.000 1.342 226 H CB -0.519 29.127 29.762 -0.193 0.000 1.389 226 H HN 0.281 nan 8.280 nan 0.000 0.511 227 S N 0.630 116.406 115.700 0.126 0.000 2.420 227 S HA -0.082 4.388 4.470 -0.000 0.000 0.237 227 S C 2.154 176.959 174.600 0.340 0.000 1.023 227 S CA 0.784 59.123 58.200 0.232 0.000 0.991 227 S CB -0.142 63.212 63.200 0.256 0.000 0.792 227 S HN 0.295 nan 8.310 nan 0.000 0.488 228 L N -0.239 121.088 121.223 0.173 0.000 2.585 228 L HA 0.311 4.651 4.340 -0.000 0.000 0.226 228 L C 1.612 178.603 176.870 0.203 0.000 1.113 228 L CA 0.412 55.422 54.840 0.283 0.000 0.876 228 L CB 0.061 42.158 42.059 0.063 0.000 1.072 228 L HN 0.485 nan 8.230 nan 0.000 0.468 229 G N 0.146 108.968 108.800 0.038 0.000 2.192 229 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.193 229 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.193 229 G C 0.031 174.905 174.900 -0.045 0.000 0.999 229 G CA -0.634 44.452 45.100 -0.023 0.000 0.659 229 G HN 0.100 nan 8.290 nan 0.000 0.503 230 L N 1.270 122.444 121.223 -0.081 0.000 2.326 230 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 230 L C 0.490 177.344 176.870 -0.027 0.000 1.092 230 L CA -0.718 54.072 54.840 -0.084 0.000 0.810 230 L CB 1.016 42.978 42.059 -0.162 0.000 1.153 230 L HN 0.101 nan 8.230 nan 0.000 0.439 231 D N 0.276 120.673 120.400 -0.005 0.000 2.511 231 D HA 0.195 4.835 4.640 -0.000 0.000 0.276 231 D C -0.256 176.073 176.300 0.048 0.000 1.220 231 D CA -0.442 53.558 54.000 -0.000 0.000 1.077 231 D CB 0.625 41.411 40.800 -0.024 0.000 1.126 231 D HN 0.381 nan 8.370 nan 0.000 0.583 232 H N -0.584 118.571 119.070 0.142 0.000 2.815 232 H HA 0.221 4.777 4.556 -0.000 0.000 0.350 232 H C 0.106 175.491 175.328 0.095 0.000 1.080 232 H CA -0.085 56.036 56.048 0.123 0.000 1.433 232 H CB 0.829 30.648 29.762 0.094 0.000 1.432 232 H HN 0.003 nan 8.280 nan 0.000 0.592 233 S N 1.136 117.003 115.700 0.278 0.000 2.616 233 S HA 0.126 4.596 4.470 -0.000 0.000 0.277 233 S C 0.847 175.611 174.600 0.275 0.000 1.234 233 S CA -0.869 57.473 58.200 0.238 0.000 1.028 233 S CB 0.842 64.189 63.200 0.244 0.000 0.988 233 S HN 0.683 nan 8.310 nan 0.000 0.522 234 K N 1.178 121.721 120.400 0.239 0.000 2.404 234 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 234 K C -0.273 176.517 176.600 0.318 0.000 1.023 234 K CA -0.011 56.443 56.287 0.278 0.000 1.094 234 K CB 0.128 32.728 32.500 0.166 0.000 0.841 234 K HN 0.515 nan 8.250 nan 0.000 0.523 235 D N 1.571 122.119 120.400 0.246 0.000 2.325 235 D HA 0.051 4.691 4.640 -0.000 0.000 0.251 235 D C -1.975 174.282 176.300 -0.071 0.000 1.196 235 D CA -2.336 51.719 54.000 0.091 0.000 0.866 235 D CB 1.570 42.415 40.800 0.075 0.000 1.101 235 D HN -0.117 nan 8.370 nan 0.000 0.476 236 P HA 0.045 nan 4.420 nan 0.000 0.226 236 P C 1.117 178.084 177.300 -0.554 0.000 1.153 236 P CA 0.508 62.958 63.100 -1.083 0.000 0.777 236 P CB 0.334 31.590 31.700 -0.741 0.000 0.794 237 G N -0.739 107.912 108.800 -0.248 0.000 2.813 237 G HA2 0.204 4.164 3.960 -0.000 0.000 0.209 237 G HA3 0.204 4.164 3.960 -0.000 0.000 0.209 237 G C 0.579 175.456 174.900 -0.038 0.000 1.150 237 G CA 0.223 45.247 45.100 -0.126 0.000 0.785 237 G HN 0.401 nan 8.290 nan 0.000 0.535 238 A N -0.047 122.785 122.820 0.019 0.000 2.340 238 A HA 0.551 4.870 4.320 -0.000 0.000 0.268 238 A C 1.292 178.994 177.584 0.197 0.000 1.100 238 A CA -0.575 51.534 52.037 0.121 0.000 0.803 238 A CB 0.810 19.912 19.000 0.171 0.000 1.043 238 A HN 0.266 nan 8.150 nan 0.000 0.488 239 L N 1.652 123.005 121.223 0.217 0.000 2.127 239 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 239 L C 1.670 178.758 176.870 0.362 0.000 1.089 239 L CA 1.922 56.926 54.840 0.273 0.000 0.757 239 L CB -0.359 41.862 42.059 0.270 0.000 0.899 239 L HN 0.666 nan 8.230 nan 0.000 0.434 240 M N -1.029 118.750 119.600 0.299 0.000 2.568 240 M HA 0.073 4.553 4.480 -0.000 0.000 0.226 240 M C 0.211 176.762 176.300 0.418 0.000 1.148 240 M CA -0.393 55.060 55.300 0.254 0.000 1.007 240 M CB -1.422 31.247 32.600 0.116 0.000 1.651 240 M HN 0.085 nan 8.290 nan 0.000 0.488 241 F N 3.797 123.878 119.950 0.219 0.000 2.553 241 F HA 0.123 4.650 4.527 -0.000 0.000 0.356 241 F C -1.301 174.518 175.800 0.031 0.000 1.142 241 F CA -1.417 56.650 58.000 0.111 0.000 1.322 241 F CB 0.642 39.679 39.000 0.063 0.000 1.126 241 F HN 0.023 nan 8.300 nan 0.000 0.599 242 P HA 0.048 nan 4.420 nan 0.000 0.241 242 P C -0.230 176.819 177.300 -0.418 0.000 1.191 242 P CA 1.174 63.805 63.100 -0.782 0.000 0.771 242 P CB 0.125 31.273 31.700 -0.920 0.000 0.929 243 I N -0.592 119.831 120.570 -0.245 0.000 2.404 243 I HA 0.233 4.403 4.170 -0.000 0.000 0.293 243 I C 0.031 176.255 176.117 0.178 0.000 0.992 243 I CA -1.476 59.838 61.300 0.022 0.000 1.149 243 I CB 1.426 39.498 38.000 0.121 0.000 1.315 243 I HN -0.190 nan 8.210 nan 0.000 0.446 244 Y N 5.844 126.163 120.300 0.031 0.000 2.526 244 Y HA 0.218 4.768 4.550 -0.000 0.000 0.330 244 Y C -0.159 175.821 175.900 0.134 0.000 1.156 244 Y CA 0.600 58.745 58.100 0.074 0.000 1.419 244 Y CB 0.669 39.191 38.460 0.102 0.000 1.250 244 Y HN 0.497 nan 8.280 nan 0.000 0.540 245 T N 7.092 121.416 114.554 -0.383 0.000 2.881 245 T HA 0.159 4.509 4.350 -0.000 0.000 0.290 245 T C -1.624 172.738 174.700 -0.563 0.000 1.000 245 T CA -0.493 61.423 62.100 -0.307 0.000 0.978 245 T CB 0.462 69.270 68.868 -0.099 0.000 0.997 245 T HN 0.581 nan 8.240 nan 0.000 0.443 246 Y N 2.735 122.766 120.300 -0.448 0.000 2.346 246 Y HA 0.464 5.014 4.550 -0.000 0.000 0.330 246 Y C 0.202 176.023 175.900 -0.132 0.000 1.178 246 Y CA 0.192 58.117 58.100 -0.292 0.000 1.331 246 Y CB 0.702 39.138 38.460 -0.040 0.000 1.253 246 Y HN 0.556 nan 8.280 nan 0.000 0.529 247 T N 4.068 118.079 114.554 -0.905 0.000 2.863 247 T HA 0.344 4.693 4.350 -0.000 0.000 0.285 247 T C 0.730 174.795 174.700 -1.058 0.000 1.009 247 T CA -0.236 61.465 62.100 -0.665 0.000 0.989 247 T CB 1.676 70.412 68.868 -0.219 0.000 1.004 247 T HN 0.858 nan 8.240 nan 0.000 0.455 248 G N 0.248 108.778 108.800 -0.450 0.000 2.880 248 G HA2 0.191 4.151 3.960 -0.000 0.000 0.209 248 G HA3 0.191 4.151 3.960 -0.000 0.000 0.209 248 G C 1.509 176.395 174.900 -0.025 0.000 1.157 248 G CA 0.420 45.456 45.100 -0.108 0.000 0.779 248 G HN 0.796 nan 8.290 nan 0.000 0.539 249 K N -0.347 120.063 120.400 0.017 0.000 2.062 249 K HA 0.557 4.877 4.320 -0.000 0.000 0.205 249 K C 1.082 177.679 176.600 -0.005 0.000 1.051 249 K CA 1.739 58.031 56.287 0.008 0.000 0.941 249 K CB -0.898 31.611 32.500 0.015 0.000 0.719 249 K HN 1.812 nan 8.250 nan 0.000 0.440 250 S N -0.299 115.409 115.700 0.012 0.000 2.692 250 S HA 0.211 4.681 4.470 -0.000 0.000 0.857 250 S C 0.041 174.528 174.600 -0.189 0.000 0.784 250 S CA 0.321 58.452 58.200 -0.114 0.000 1.577 250 S CB -2.351 60.745 63.200 -0.174 0.000 1.136 250 S HN 1.451 nan 8.310 nan 0.000 0.267 251 H N 0.319 119.424 119.070 0.058 0.000 2.794 251 H HA -0.156 4.400 4.556 -0.000 0.000 0.324 251 H C 0.658 176.032 175.328 0.076 0.000 1.037 251 H CA 1.126 57.208 56.048 0.057 0.000 1.062 251 H CB -1.652 28.115 29.762 0.009 0.000 1.622 251 H HN 1.758 nan 8.280 nan 0.000 0.371 252 F N 1.808 121.824 119.950 0.110 0.000 2.216 252 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 252 F C 0.926 176.743 175.800 0.028 0.000 1.085 252 F CA 1.048 59.086 58.000 0.063 0.000 1.326 252 F CB 0.198 39.273 39.000 0.125 0.000 1.027 252 F HN 0.427 nan 8.300 nan 0.000 0.497 253 M N 0.790 120.069 119.600 -0.536 0.000 4.046 253 M HA -0.215 4.265 4.480 -0.000 0.000 0.157 253 M C -0.917 174.788 176.300 -0.991 0.000 1.532 253 M CA 0.067 55.026 55.300 -0.568 0.000 1.097 253 M CB -0.896 31.517 32.600 -0.312 0.000 1.346 253 M HN 0.275 nan 8.290 nan 0.000 0.191 254 L N 7.276 128.125 121.223 -0.622 0.000 2.477 254 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 254 L C -1.773 174.925 176.870 -0.287 0.000 1.157 254 L CA -0.645 53.925 54.840 -0.449 0.000 0.889 254 L CB 0.427 42.320 42.059 -0.277 0.000 1.158 254 L HN 0.303 nan 8.230 nan 0.000 0.473 255 P HA 0.116 nan 4.420 nan 0.000 0.269 255 P C -0.020 177.254 177.300 -0.043 0.000 1.215 255 P CA -0.237 62.797 63.100 -0.111 0.000 0.780 255 P CB 0.560 32.228 31.700 -0.054 0.000 0.898 256 D N 0.441 120.823 120.400 -0.029 0.000 2.182 256 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 256 D C 1.378 177.700 176.300 0.037 0.000 0.986 256 D CA 1.432 55.433 54.000 0.002 0.000 0.847 256 D CB -0.470 40.330 40.800 -0.001 0.000 0.942 256 D HN 0.551 nan 8.370 nan 0.000 0.467 257 D N 0.208 120.635 120.400 0.045 0.000 2.117 257 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 257 D C 1.370 177.738 176.300 0.113 0.000 0.987 257 D CA 1.127 55.172 54.000 0.074 0.000 0.829 257 D CB 0.175 41.022 40.800 0.079 0.000 0.961 257 D HN 0.083 nan 8.370 nan 0.000 0.460 258 D N -0.236 120.244 120.400 0.134 0.000 2.149 258 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 258 D C 2.303 178.753 176.300 0.251 0.000 0.972 258 D CA 0.518 54.654 54.000 0.226 0.000 0.835 258 D CB 0.015 40.962 40.800 0.246 0.000 0.966 258 D HN 0.195 nan 8.370 nan 0.000 0.476 259 V N 1.519 121.524 119.914 0.151 0.000 2.295 259 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 259 V C 2.539 178.722 176.094 0.149 0.000 1.049 259 V CA 1.714 64.101 62.300 0.145 0.000 1.024 259 V CB -0.571 31.293 31.823 0.069 0.000 0.648 259 V HN 0.144 nan 8.190 nan 0.000 0.447 260 Q N -0.037 119.830 119.800 0.111 0.000 2.084 260 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 260 Q C 2.388 178.452 176.000 0.107 0.000 0.978 260 Q CA 1.748 57.607 55.803 0.094 0.000 0.844 260 Q CB -0.609 28.171 28.738 0.069 0.000 0.898 260 Q HN 0.723 nan 8.270 nan 0.000 0.426 261 G N 0.807 109.683 108.800 0.127 0.000 2.421 261 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 261 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 261 G C 1.367 176.344 174.900 0.129 0.000 1.171 261 G CA 0.670 45.839 45.100 0.115 0.000 0.775 261 G HN 0.278 nan 8.290 nan 0.000 0.543 262 I N 0.340 121.039 120.570 0.216 0.000 2.439 262 I HA -0.018 4.152 4.170 -0.000 0.000 0.251 262 I C 2.786 179.063 176.117 0.267 0.000 1.139 262 I CA 0.993 62.458 61.300 0.276 0.000 1.438 262 I CB -0.093 38.171 38.000 0.440 0.000 1.085 262 I HN 0.210 nan 8.210 nan 0.000 0.427 263 Q N -0.412 119.514 119.800 0.211 0.000 2.167 263 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 263 Q C 2.318 178.376 176.000 0.097 0.000 0.970 263 Q CA 1.660 57.561 55.803 0.164 0.000 0.855 263 Q CB -0.257 28.561 28.738 0.134 0.000 0.911 263 Q HN 0.667 nan 8.270 nan 0.000 0.438 264 S N 0.328 116.068 115.700 0.067 0.000 2.419 264 S HA -0.088 4.382 4.470 -0.000 0.000 0.233 264 S C 1.867 176.440 174.600 -0.045 0.000 1.016 264 S CA 0.677 58.887 58.200 0.017 0.000 0.974 264 S CB -0.233 62.977 63.200 0.016 0.000 0.786 264 S HN 0.270 nan 8.310 nan 0.000 0.492 265 L N -1.441 119.730 121.223 -0.087 0.000 2.102 265 L HA 0.160 4.500 4.340 -0.000 0.000 0.202 265 L C 1.827 178.420 176.870 -0.462 0.000 1.076 265 L CA 1.123 55.754 54.840 -0.347 0.000 0.761 265 L CB -0.283 41.462 42.059 -0.523 0.000 0.921 265 L HN 0.314 nan 8.230 nan 0.000 0.444 266 Y N -0.592 119.750 120.300 0.071 0.000 2.481 266 Y HA 0.430 4.979 4.550 -0.000 0.000 0.247 266 Y C 1.199 177.139 175.900 0.067 0.000 1.151 266 Y CA 0.131 58.276 58.100 0.075 0.000 1.238 266 Y CB 0.372 38.891 38.460 0.098 0.000 1.179 266 Y HN 0.188 nan 8.280 nan 0.000 0.524 267 G N 0.000 108.898 108.800 0.163 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 45.168 45.100 0.114 0.000 0.502 267 G HN 0.000 nan 8.290 nan 0.000 0.925