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 1xur_1_A DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPGDED 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.866 175.900 -0.057 0.000 1.272 104 Y CA 0.000 58.069 58.100 -0.051 0.000 1.940 104 Y CB 0.000 38.426 38.460 -0.057 0.000 1.050 105 N N 0.262 119.075 118.700 0.189 0.000 2.369 105 N HA 0.619 5.361 4.740 0.002 0.000 0.287 105 N C -1.625 173.892 175.510 0.011 0.000 1.067 105 N CA -0.860 52.234 53.050 0.072 0.000 0.888 105 N CB 2.958 41.441 38.487 -0.008 0.000 1.616 105 N HN 0.825 nan 8.380 nan 0.000 0.482 106 V N -0.799 119.127 119.914 0.020 0.000 2.630 106 V HA 0.632 4.753 4.120 0.002 0.000 0.305 106 V C -0.038 176.026 176.094 -0.050 0.000 1.046 106 V CA -0.858 61.383 62.300 -0.099 0.000 0.934 106 V CB 0.574 32.393 31.823 -0.006 0.000 1.003 106 V HN 0.535 nan 8.190 nan 0.000 0.451 107 F N 2.421 122.379 119.950 0.013 0.000 2.602 107 F HA 0.294 4.823 4.527 0.002 0.000 0.367 107 F C -1.190 174.601 175.800 -0.014 0.000 1.126 107 F CA -1.010 56.985 58.000 -0.009 0.000 1.321 107 F CB -0.050 38.937 39.000 -0.022 0.000 1.094 107 F HN 0.420 nan 8.300 nan 0.000 0.594 108 P HA -0.023 nan 4.420 nan 0.000 0.270 108 P C 0.526 177.853 177.300 0.046 0.000 1.221 108 P CA -0.163 62.981 63.100 0.073 0.000 0.788 108 P CB 0.541 32.259 31.700 0.029 0.000 0.904 109 R N 0.202 120.709 120.500 0.013 0.000 2.115 109 R HA -0.017 4.324 4.340 0.002 0.000 0.226 109 R C 0.304 176.586 176.300 -0.030 0.000 1.100 109 R CA 1.244 57.343 56.100 -0.001 0.000 0.980 109 R CB -0.119 30.177 30.300 -0.007 0.000 0.875 109 R HN 0.705 nan 8.270 nan 0.000 0.445 110 T N -1.832 112.688 114.554 -0.057 0.000 2.908 110 T HA 0.349 4.700 4.350 0.002 0.000 0.290 110 T C -0.629 173.998 174.700 -0.121 0.000 1.034 110 T CA -0.975 61.071 62.100 -0.090 0.000 1.010 110 T CB 1.833 70.633 68.868 -0.112 0.000 1.068 110 T HN -0.036 nan 8.240 nan 0.000 0.481 111 L N 2.998 124.136 121.223 -0.141 0.000 2.407 111 L HA 0.477 4.819 4.340 0.002 0.000 0.282 111 L C 0.170 176.911 176.870 -0.216 0.000 1.110 111 L CA 0.668 55.396 54.840 -0.187 0.000 0.863 111 L CB -1.013 40.938 42.059 -0.181 0.000 1.207 111 L HN 0.943 nan 8.230 nan 0.000 0.454 112 K N 2.541 122.799 120.400 -0.236 0.000 2.578 112 K HA 0.386 4.707 4.320 0.002 0.000 0.287 112 K C -1.616 174.900 176.600 -0.140 0.000 1.010 112 K CA -1.005 55.170 56.287 -0.187 0.000 0.889 112 K CB 0.475 32.824 32.500 -0.252 0.000 1.514 112 K HN 0.192 nan 8.250 nan 0.000 0.424 113 W N 1.595 123.041 121.300 0.243 0.000 2.238 113 W HA 0.141 4.802 4.660 0.002 0.000 0.321 113 W C 1.280 177.897 176.519 0.162 0.000 1.293 113 W CA -0.013 57.428 57.345 0.160 0.000 1.204 113 W CB 1.397 30.920 29.460 0.105 0.000 1.167 113 W HN 0.798 nan 8.180 nan 0.000 0.553 114 S N 1.329 117.211 115.700 0.302 0.000 2.593 114 S HA 0.067 4.538 4.470 0.002 0.000 0.217 114 S C 0.128 174.826 174.600 0.164 0.000 0.966 114 S CA -0.318 57.995 58.200 0.189 0.000 0.914 114 S CB -0.450 62.825 63.200 0.124 0.000 0.776 114 S HN 0.499 nan 8.310 nan 0.000 0.523 115 K N -0.415 120.094 120.400 0.182 0.000 2.426 115 K HA 0.518 4.840 4.320 0.002 0.000 0.251 115 K C 0.135 176.736 176.600 0.002 0.000 0.941 115 K CA -1.069 55.260 56.287 0.070 0.000 0.808 115 K CB 1.146 33.664 32.500 0.029 0.000 1.265 115 K HN -0.179 nan 8.250 nan 0.000 0.432 116 M N 0.838 120.405 119.600 -0.055 0.000 2.388 116 M HA 0.046 4.528 4.480 0.002 0.000 0.265 116 M C -0.164 175.974 176.300 -0.269 0.000 1.088 116 M CA 0.787 55.999 55.300 -0.147 0.000 1.134 116 M CB -0.974 31.570 32.600 -0.093 0.000 1.384 116 M HN 0.666 nan 8.290 nan 0.000 0.447 117 N N 1.605 120.175 118.700 -0.217 0.000 2.415 117 N HA 0.398 5.140 4.740 0.002 0.000 0.246 117 N C -0.973 174.343 175.510 -0.323 0.000 1.078 117 N CA -0.122 52.773 53.050 -0.258 0.000 0.942 117 N CB 1.071 39.459 38.487 -0.164 0.000 1.140 117 N HN 0.136 nan 8.380 nan 0.000 0.501 118 L N 1.373 122.317 121.223 -0.464 0.000 2.330 118 L HA 0.570 4.911 4.340 0.002 0.000 0.271 118 L C 0.521 177.197 176.870 -0.324 0.000 1.013 118 L CA -0.849 53.702 54.840 -0.483 0.000 0.816 118 L CB 1.949 43.607 42.059 -0.668 0.000 1.287 118 L HN 0.447 nan 8.230 nan 0.000 0.435 119 T N -1.655 112.728 114.554 -0.284 0.000 2.908 119 T HA 0.691 5.042 4.350 0.002 0.000 0.290 119 T C -0.916 173.682 174.700 -0.169 0.000 1.034 119 T CA -0.661 61.307 62.100 -0.219 0.000 1.010 119 T CB 1.794 70.541 68.868 -0.201 0.000 1.068 119 T HN 0.510 nan 8.240 nan 0.000 0.481 120 Y N -0.398 119.726 120.300 -0.293 0.000 2.581 120 Y HA 0.841 5.392 4.550 0.002 0.000 0.345 120 Y C -0.705 175.095 175.900 -0.167 0.000 1.036 120 Y CA -1.514 56.423 58.100 -0.271 0.000 1.042 120 Y CB 1.845 40.034 38.460 -0.452 0.000 1.289 120 Y HN 0.992 nan 8.280 nan 0.000 0.471 121 R N 3.397 123.925 120.500 0.047 0.000 2.533 121 R HA 0.563 4.905 4.340 0.002 0.000 0.288 121 R C -2.017 174.323 176.300 0.066 0.000 1.039 121 R CA -0.721 55.366 56.100 -0.021 0.000 0.909 121 R CB 1.456 31.740 30.300 -0.027 0.000 1.195 121 R HN 0.975 nan 8.270 nan 0.000 0.438 122 I N 5.918 126.523 120.570 0.060 0.000 2.269 122 I HA 0.075 4.247 4.170 0.002 0.000 0.293 122 I C 1.322 177.453 176.117 0.023 0.000 1.106 122 I CA -0.374 60.934 61.300 0.013 0.000 1.248 122 I CB 1.496 39.489 38.000 -0.012 0.000 1.444 122 I HN 0.531 nan 8.210 nan 0.000 0.497 123 V N 5.497 125.437 119.914 0.044 0.000 2.358 123 V HA -0.182 3.939 4.120 0.002 0.000 0.246 123 V C 0.629 176.804 176.094 0.136 0.000 1.047 123 V CA 1.554 63.910 62.300 0.094 0.000 1.035 123 V CB -1.078 30.801 31.823 0.093 0.000 0.658 123 V HN 0.989 nan 8.190 nan 0.000 0.452 124 N N -2.428 116.339 118.700 0.111 0.000 3.039 124 N HA 0.410 5.152 4.740 0.002 0.000 0.257 124 N C -1.572 173.982 175.510 0.074 0.000 1.497 124 N CA -0.902 52.267 53.050 0.199 0.000 0.861 124 N CB 1.080 39.687 38.487 0.199 0.000 1.479 124 N HN 0.008 nan 8.380 nan 0.000 0.547 125 Y N -1.355 118.918 120.300 -0.045 0.000 2.499 125 Y HA 0.594 5.146 4.550 0.002 0.000 0.347 125 Y C 0.690 176.229 175.900 -0.601 0.000 0.987 125 Y CA -0.897 56.992 58.100 -0.353 0.000 1.044 125 Y CB 2.149 40.292 38.460 -0.528 0.000 1.245 125 Y HN 0.660 nan 8.280 nan 0.000 0.461 126 T N 2.555 116.462 114.554 -1.080 0.000 2.898 126 T HA 0.178 4.530 4.350 0.002 0.000 0.301 126 T C -1.804 172.711 174.700 -0.308 0.000 1.049 126 T CA -1.499 60.120 62.100 -0.802 0.000 1.095 126 T CB 0.702 68.970 68.868 -1.000 0.000 0.976 126 T HN 0.452 nan 8.240 nan 0.000 0.539 127 P HA 0.085 nan 4.420 nan 0.000 0.225 127 P C 0.752 178.025 177.300 -0.045 0.000 1.156 127 P CA 0.403 63.466 63.100 -0.062 0.000 0.787 127 P CB 0.185 31.872 31.700 -0.022 0.000 0.802 128 D N -1.014 119.362 120.400 -0.040 0.000 2.219 128 D HA -0.011 4.630 4.640 0.002 0.000 0.205 128 D C 0.907 177.201 176.300 -0.009 0.000 0.970 128 D CA 1.218 55.216 54.000 -0.003 0.000 0.851 128 D CB -0.050 40.786 40.800 0.060 0.000 0.943 128 D HN 0.258 nan 8.370 nan 0.000 0.488 129 M N -0.780 118.796 119.600 -0.039 0.000 2.619 129 M HA 0.212 4.693 4.480 0.002 0.000 0.297 129 M C 0.040 176.332 176.300 -0.013 0.000 1.229 129 M CA -0.755 54.530 55.300 -0.024 0.000 0.860 129 M CB 2.657 35.236 32.600 -0.035 0.000 1.741 129 M HN -0.256 nan 8.290 nan 0.000 0.462 130 T N -3.226 111.339 114.554 0.018 0.000 2.813 130 T HA 0.212 4.563 4.350 0.002 0.000 0.297 130 T C 0.924 175.683 174.700 0.098 0.000 1.036 130 T CA -0.158 61.980 62.100 0.063 0.000 1.044 130 T CB 0.444 69.339 68.868 0.045 0.000 0.993 130 T HN 0.676 nan 8.240 nan 0.000 0.535 131 H N 0.291 119.299 119.070 -0.102 0.000 2.352 131 H HA -0.105 4.452 4.556 0.002 0.000 0.299 131 H C 2.588 177.955 175.328 0.066 0.000 1.097 131 H CA 1.603 57.571 56.048 -0.133 0.000 1.311 131 H CB -0.161 29.351 29.762 -0.416 0.000 1.377 131 H HN 0.723 nan 8.280 nan 0.000 0.504 132 S N 0.465 116.257 115.700 0.154 0.000 2.370 132 S HA -0.169 4.302 4.470 0.002 0.000 0.226 132 S C 1.958 176.608 174.600 0.083 0.000 1.033 132 S CA 1.321 59.589 58.200 0.112 0.000 1.011 132 S CB -0.061 63.178 63.200 0.064 0.000 0.852 132 S HN 0.451 nan 8.310 nan 0.000 0.457 133 E N -0.042 120.189 120.200 0.052 0.000 2.077 133 E HA -0.099 4.253 4.350 0.002 0.000 0.193 133 E C 2.168 178.738 176.600 -0.050 0.000 0.989 133 E CA 1.471 57.874 56.400 0.005 0.000 0.800 133 E CB -0.208 29.490 29.700 -0.003 0.000 0.746 133 E HN 0.397 nan 8.360 nan 0.000 0.452 134 V N 1.442 121.328 119.914 -0.048 0.000 2.358 134 V HA -0.247 3.875 4.120 0.002 0.000 0.246 134 V C 1.983 177.933 176.094 -0.240 0.000 1.047 134 V CA 1.894 64.047 62.300 -0.245 0.000 1.035 134 V CB -0.447 31.315 31.823 -0.102 0.000 0.658 134 V HN 0.226 nan 8.190 nan 0.000 0.452 135 E N -0.008 120.251 120.200 0.099 0.000 2.077 135 E HA -0.261 4.090 4.350 0.002 0.000 0.193 135 E C 2.275 178.970 176.600 0.158 0.000 0.989 135 E CA 1.389 57.923 56.400 0.224 0.000 0.800 135 E CB -0.175 29.696 29.700 0.286 0.000 0.746 135 E HN 0.513 nan 8.360 nan 0.000 0.452 136 K N 0.747 121.195 120.400 0.079 0.000 2.057 136 K HA -0.151 4.170 4.320 0.002 0.000 0.207 136 K C 2.155 178.773 176.600 0.029 0.000 1.049 136 K CA 1.197 57.519 56.287 0.057 0.000 0.931 136 K CB -0.112 32.402 32.500 0.023 0.000 0.714 136 K HN 0.098 nan 8.250 nan 0.000 0.440 137 A N 0.666 123.452 122.820 -0.057 0.000 1.877 137 A HA -0.140 4.181 4.320 0.002 0.000 0.216 137 A C 1.900 179.524 177.584 0.066 0.000 1.186 137 A CA 1.391 53.396 52.037 -0.053 0.000 0.620 137 A CB -0.748 18.111 19.000 -0.234 0.000 0.822 137 A HN 0.337 nan 8.150 nan 0.000 0.443 138 F N 0.056 120.037 119.950 0.052 0.000 2.186 138 F HA -0.027 4.501 4.527 0.002 0.000 0.299 138 F C 2.192 178.048 175.800 0.093 0.000 1.090 138 F CA 1.236 59.259 58.000 0.037 0.000 1.307 138 F CB -0.637 38.394 39.000 0.052 0.000 1.019 138 F HN 0.236 nan 8.300 nan 0.000 0.489 139 K N 0.813 121.417 120.400 0.341 0.000 2.057 139 K HA -0.222 4.099 4.320 0.002 0.000 0.207 139 K C 2.272 179.014 176.600 0.236 0.000 1.049 139 K CA 1.513 57.986 56.287 0.311 0.000 0.931 139 K CB -0.141 32.521 32.500 0.269 0.000 0.714 139 K HN 0.127 nan 8.250 nan 0.000 0.440 140 K N -0.023 120.479 120.400 0.170 0.000 2.097 140 K HA -0.110 4.211 4.320 0.002 0.000 0.206 140 K C 1.918 178.652 176.600 0.224 0.000 1.049 140 K CA 1.155 57.502 56.287 0.100 0.000 0.933 140 K CB -0.124 32.310 32.500 -0.110 0.000 0.717 140 K HN 0.229 nan 8.250 nan 0.000 0.442 141 A N 0.411 123.404 122.820 0.288 0.000 1.898 141 A HA -0.106 4.215 4.320 0.002 0.000 0.216 141 A C 1.831 179.451 177.584 0.059 0.000 1.181 141 A CA 1.124 53.215 52.037 0.089 0.000 0.620 141 A CB -0.652 18.283 19.000 -0.109 0.000 0.819 141 A HN 0.324 nan 8.150 nan 0.000 0.442 142 F N 0.030 120.039 119.950 0.098 0.000 2.234 142 F HA -0.027 4.501 4.527 0.002 0.000 0.299 142 F C 2.179 177.993 175.800 0.024 0.000 1.087 142 F CA 1.567 59.445 58.000 -0.204 0.000 1.340 142 F CB -0.205 38.396 39.000 -0.666 0.000 1.031 142 F HN 0.192 nan 8.300 nan 0.000 0.500 143 K N 0.269 120.821 120.400 0.253 0.000 2.209 143 K HA -0.111 4.210 4.320 0.002 0.000 0.204 143 K C 1.986 178.673 176.600 0.145 0.000 1.048 143 K CA 0.831 57.249 56.287 0.219 0.000 0.940 143 K CB -0.146 32.448 32.500 0.157 0.000 0.729 143 K HN 0.088 nan 8.250 nan 0.000 0.451 144 V N 0.168 120.094 119.914 0.019 0.000 2.392 144 V HA -0.250 3.871 4.120 0.002 0.000 0.249 144 V C 1.534 177.515 176.094 -0.187 0.000 1.059 144 V CA 1.956 64.150 62.300 -0.178 0.000 1.051 144 V CB -0.448 31.064 31.823 -0.518 0.000 0.658 144 V HN 0.476 nan 8.190 nan 0.000 0.455 145 W N -0.064 121.356 121.300 0.201 0.000 2.539 145 W HA -0.039 4.622 4.660 0.002 0.000 0.281 145 W C 2.836 179.521 176.519 0.277 0.000 1.220 145 W CA 0.837 58.328 57.345 0.243 0.000 1.332 145 W CB -0.598 29.025 29.460 0.271 0.000 1.095 145 W HN 0.256 nan 8.180 nan 0.000 0.571 146 S N -0.201 115.835 115.700 0.560 0.000 2.423 146 S HA -0.191 4.280 4.470 0.002 0.000 0.231 146 S C 1.285 176.029 174.600 0.239 0.000 1.014 146 S CA 1.541 59.972 58.200 0.385 0.000 0.965 146 S CB -0.555 62.888 63.200 0.404 0.000 0.785 146 S HN 0.088 nan 8.310 nan 0.000 0.495 147 D N 1.490 122.019 120.400 0.215 0.000 2.264 147 D HA -0.025 4.617 4.640 0.002 0.000 0.208 147 D C 1.597 177.984 176.300 0.146 0.000 0.966 147 D CA 1.270 55.361 54.000 0.152 0.000 0.864 147 D CB 0.044 40.918 40.800 0.124 0.000 0.933 147 D HN 0.597 nan 8.370 nan 0.000 0.499 148 V N -2.666 117.359 119.914 0.186 0.000 3.176 148 V HA 0.374 4.495 4.120 0.002 0.000 0.332 148 V C 0.356 176.572 176.094 0.203 0.000 1.414 148 V CA 0.142 62.550 62.300 0.180 0.000 1.133 148 V CB 0.013 31.948 31.823 0.187 0.000 1.088 148 V HN 0.050 nan 8.190 nan 0.000 0.473 149 T N -3.570 111.101 114.554 0.195 0.000 2.681 149 T HA 0.631 4.982 4.350 0.002 0.000 0.296 149 T C -2.950 171.814 174.700 0.106 0.000 1.157 149 T CA -1.046 61.161 62.100 0.177 0.000 1.025 149 T CB 1.562 70.555 68.868 0.207 0.000 1.441 149 T HN -0.020 nan 8.240 nan 0.000 0.504 150 P HA 0.384 nan 4.420 nan 0.000 0.262 150 P C -0.050 177.212 177.300 -0.064 0.000 1.304 150 P CA -0.280 62.833 63.100 0.022 0.000 0.859 150 P CB -0.081 31.644 31.700 0.041 0.000 1.310 151 L N 0.532 121.678 121.223 -0.128 0.000 2.456 151 L HA 0.137 4.478 4.340 0.002 0.000 0.272 151 L C 0.617 177.250 176.870 -0.396 0.000 1.189 151 L CA 0.348 54.974 54.840 -0.356 0.000 0.846 151 L CB 0.083 41.835 42.059 -0.512 0.000 1.111 151 L HN -0.000 nan 8.230 nan 0.000 0.475 152 N N 2.459 120.822 118.700 -0.563 0.000 2.284 152 N HA 0.502 5.243 4.740 0.002 0.000 0.300 152 N C -1.294 173.804 175.510 -0.687 0.000 1.047 152 N CA -0.392 52.406 53.050 -0.421 0.000 0.821 152 N CB 2.094 40.444 38.487 -0.230 0.000 1.337 152 N HN 0.230 nan 8.380 nan 0.000 0.482 153 F N 0.396 120.265 119.950 -0.135 0.000 2.477 153 F HA 0.355 4.883 4.527 0.002 0.000 0.335 153 F C 0.432 176.153 175.800 -0.132 0.000 1.130 153 F CA -0.446 57.418 58.000 -0.226 0.000 0.948 153 F CB 1.796 40.557 39.000 -0.398 0.000 1.154 153 F HN 0.085 nan 8.300 nan 0.000 0.439 154 T N 3.469 117.990 114.554 -0.055 0.000 2.807 154 T HA 0.379 4.730 4.350 0.002 0.000 0.279 154 T C -0.252 174.209 174.700 -0.399 0.000 0.993 154 T CA -0.766 61.248 62.100 -0.143 0.000 0.970 154 T CB 1.442 70.228 68.868 -0.137 0.000 0.950 154 T HN 0.490 nan 8.240 nan 0.000 0.441 155 R N 3.281 123.453 120.500 -0.547 0.000 2.390 155 R HA 0.503 4.844 4.340 0.002 0.000 0.291 155 R C -0.987 175.023 176.300 -0.484 0.000 1.070 155 R CA -0.404 55.132 56.100 -0.940 0.000 1.014 155 R CB 0.339 30.156 30.300 -0.804 0.000 1.007 155 R HN 0.570 nan 8.270 nan 0.000 0.466 156 L N 3.830 124.776 121.223 -0.463 0.000 2.346 156 L HA 0.320 4.661 4.340 0.002 0.000 0.276 156 L C 0.232 176.976 176.870 -0.211 0.000 1.006 156 L CA -0.775 53.941 54.840 -0.207 0.000 0.817 156 L CB 1.964 43.936 42.059 -0.145 0.000 1.272 156 L HN 0.816 nan 8.230 nan 0.000 0.421 157 H N -0.290 118.751 119.070 -0.048 0.000 2.563 157 H HA 0.079 4.636 4.556 0.002 0.000 0.264 157 H C -0.791 174.555 175.328 0.031 0.000 0.957 157 H CA 0.215 56.270 56.048 0.013 0.000 1.173 157 H CB 0.264 30.043 29.762 0.028 0.000 1.420 157 H HN 0.706 nan 8.280 nan 0.000 0.551 158 D N -2.770 117.692 120.400 0.102 0.000 2.713 158 D HA 0.480 5.121 4.640 0.002 0.000 0.306 158 D C 0.366 176.688 176.300 0.036 0.000 1.299 158 D CA -0.429 53.614 54.000 0.073 0.000 0.823 158 D CB 0.762 41.610 40.800 0.080 0.000 1.353 158 D HN 0.193 nan 8.370 nan 0.000 0.447 159 G N -0.973 107.847 108.800 0.033 0.000 2.681 159 G HA2 -0.057 3.904 3.960 0.002 0.000 0.220 159 G HA3 -0.057 3.904 3.960 0.002 0.000 0.220 159 G C -0.891 174.017 174.900 0.014 0.000 1.353 159 G CA -0.400 44.711 45.100 0.019 0.000 0.872 159 G HN 0.783 nan 8.290 nan 0.000 0.557 160 I N 1.714 122.287 120.570 0.006 0.000 2.312 160 I HA 0.568 4.739 4.170 0.002 0.000 0.290 160 I C 0.919 177.026 176.117 -0.016 0.000 1.008 160 I CA -0.131 61.172 61.300 0.006 0.000 1.226 160 I CB 1.054 39.061 38.000 0.012 0.000 1.371 160 I HN 0.943 nan 8.210 nan 0.000 0.468 161 A N 4.941 127.749 122.820 -0.020 0.000 2.299 161 A HA 0.382 4.703 4.320 0.002 0.000 0.332 161 A C 0.665 178.217 177.584 -0.054 0.000 1.131 161 A CA -0.589 51.412 52.037 -0.059 0.000 0.844 161 A CB 0.798 19.753 19.000 -0.076 0.000 1.251 161 A HN 0.722 nan 8.150 nan 0.000 0.486 162 D N -0.039 120.280 120.400 -0.135 0.000 2.117 162 D HA -0.059 4.582 4.640 0.002 0.000 0.197 162 D C 0.198 176.447 176.300 -0.085 0.000 0.987 162 D CA 1.735 55.612 54.000 -0.205 0.000 0.829 162 D CB 0.036 40.479 40.800 -0.594 0.000 0.961 162 D HN 0.476 nan 8.370 nan 0.000 0.460 163 I N 1.935 122.461 120.570 -0.075 0.000 2.428 163 I HA 0.108 4.280 4.170 0.002 0.000 0.279 163 I C -0.248 175.911 176.117 0.071 0.000 1.040 163 I CA -0.413 60.907 61.300 0.032 0.000 1.171 163 I CB 1.170 39.162 38.000 -0.013 0.000 1.312 163 I HN -0.292 nan 8.210 nan 0.000 0.470 164 M N 6.977 126.642 119.600 0.108 0.000 2.120 164 M HA 0.437 4.918 4.480 0.002 0.000 0.354 164 M C -0.310 176.079 176.300 0.147 0.000 1.287 164 M CA -0.101 55.269 55.300 0.117 0.000 1.103 164 M CB 0.831 33.513 32.600 0.136 0.000 1.623 164 M HN 0.380 nan 8.290 nan 0.000 0.471 165 I N 3.041 123.664 120.570 0.089 0.000 2.377 165 I HA 0.448 4.619 4.170 0.002 0.000 0.293 165 I C 0.104 176.243 176.117 0.035 0.000 0.987 165 I CA -0.259 61.064 61.300 0.038 0.000 1.185 165 I CB 1.649 39.525 38.000 -0.206 0.000 1.341 165 I HN 0.763 nan 8.210 nan 0.000 0.455 166 S N 4.784 120.522 115.700 0.065 0.000 2.550 166 S HA 0.662 5.133 4.470 0.002 0.000 0.270 166 S C -1.122 173.441 174.600 -0.062 0.000 1.145 166 S CA -0.858 57.367 58.200 0.042 0.000 0.852 166 S CB 1.461 64.705 63.200 0.074 0.000 1.119 166 S HN 0.268 nan 8.310 nan 0.000 0.465 167 F N 0.826 120.801 119.950 0.042 0.000 2.436 167 F HA 0.828 5.356 4.527 0.002 0.000 0.340 167 F C 1.030 176.848 175.800 0.030 0.000 1.113 167 F CA 0.214 58.233 58.000 0.031 0.000 1.022 167 F CB 2.156 41.140 39.000 -0.026 0.000 1.128 167 F HN 1.110 nan 8.300 nan 0.000 0.466 168 G N 2.492 111.396 108.800 0.175 0.000 2.682 168 G HA2 0.738 4.700 3.960 0.002 0.000 0.290 168 G HA3 0.738 4.700 3.960 0.002 0.000 0.290 168 G C -1.714 173.298 174.900 0.187 0.000 1.425 168 G CA -0.871 44.310 45.100 0.134 0.000 0.807 168 G HN 0.752 nan 8.290 nan 0.000 0.482 169 I N -3.324 117.385 120.570 0.230 0.000 2.934 169 I HA 0.688 4.860 4.170 0.002 0.000 0.306 169 I C 0.369 176.692 176.117 0.344 0.000 1.110 169 I CA -1.110 60.361 61.300 0.284 0.000 1.019 169 I CB 2.338 40.448 38.000 0.184 0.000 1.227 169 I HN 0.567 nan 8.210 nan 0.000 0.434 170 K N 1.317 121.933 120.400 0.360 0.000 2.004 170 K HA -0.218 4.103 4.320 0.002 0.000 0.116 170 K C -0.133 176.657 176.600 0.317 0.000 1.340 170 K CA 1.418 57.879 56.287 0.290 0.000 0.509 170 K CB -1.312 31.296 32.500 0.181 0.000 0.538 170 K HN 0.813 nan 8.250 nan 0.000 0.955 171 E N 2.909 123.212 120.200 0.172 0.000 2.324 171 E HA 0.025 4.376 4.350 0.002 0.000 0.271 171 E C 0.901 177.565 176.600 0.106 0.000 1.028 171 E CA 0.341 56.777 56.400 0.059 0.000 0.890 171 E CB 0.096 29.799 29.700 0.004 0.000 1.004 171 E HN 0.629 nan 8.360 nan 0.000 0.431 172 H N 1.166 120.226 119.070 -0.016 0.000 3.007 172 H HA 0.304 4.861 4.556 0.002 0.000 0.251 172 H C 0.710 175.995 175.328 -0.071 0.000 1.188 172 H CA 0.109 56.142 56.048 -0.025 0.000 1.017 172 H CB 0.523 30.281 29.762 -0.006 0.000 1.805 172 H HN 0.655 nan 8.280 nan 0.000 0.659 173 G N 1.406 110.033 108.800 -0.289 0.000 2.148 173 G HA2 -0.174 3.787 3.960 0.002 0.000 0.157 173 G HA3 -0.174 3.787 3.960 0.002 0.000 0.157 173 G C -0.754 173.956 174.900 -0.316 0.000 1.012 173 G CA 0.028 44.985 45.100 -0.238 0.000 0.677 173 G HN 0.768 nan 8.290 nan 0.000 0.506 174 D N -1.923 118.223 120.400 -0.424 0.000 2.768 174 D HA 0.553 5.195 4.640 0.002 0.000 0.327 174 D C 0.073 176.107 176.300 -0.443 0.000 1.302 174 D CA -1.125 52.632 54.000 -0.405 0.000 0.897 174 D CB -0.207 40.568 40.800 -0.041 0.000 1.420 174 D HN -0.121 nan 8.370 nan 0.000 0.494 175 F N -0.932 118.862 119.950 -0.260 0.000 2.731 175 F HA 0.261 4.789 4.527 0.002 0.000 0.304 175 F C -0.129 175.163 175.800 -0.846 0.000 1.133 175 F CA -0.078 57.605 58.000 -0.528 0.000 1.380 175 F CB -0.319 38.312 39.000 -0.615 0.000 1.079 175 F HN 0.194 nan 8.300 nan 0.000 0.550 176 Y N 0.739 120.963 120.300 -0.127 0.000 2.562 176 Y HA 0.307 4.858 4.550 0.002 0.000 0.363 176 Y C -2.311 173.488 175.900 -0.168 0.000 0.991 176 Y CA -3.449 54.528 58.100 -0.204 0.000 1.121 176 Y CB -0.336 37.808 38.460 -0.526 0.000 1.159 176 Y HN -0.124 nan 8.280 nan 0.000 0.651 177 P HA -0.040 nan 4.420 nan 0.000 0.267 177 P C -0.182 177.192 177.300 0.122 0.000 1.200 177 P CA 0.293 63.403 63.100 0.017 0.000 0.772 177 P CB 1.036 32.750 31.700 0.022 0.000 0.855 178 F N 1.640 121.805 119.950 0.358 0.000 2.373 178 F HA 0.142 4.671 4.527 0.002 0.000 0.302 178 F C 1.578 177.470 175.800 0.153 0.000 1.247 178 F CA 0.212 58.349 58.000 0.228 0.000 1.169 178 F CB 0.010 39.100 39.000 0.150 0.000 1.309 178 F HN 0.320 nan 8.300 nan 0.000 0.537 179 D N -1.204 119.408 120.400 0.353 0.000 2.720 179 D HA 0.393 5.034 4.640 0.002 0.000 0.285 179 D C 0.546 176.928 176.300 0.137 0.000 1.359 179 D CA 0.150 54.270 54.000 0.200 0.000 0.818 179 D CB 0.014 40.911 40.800 0.163 0.000 1.108 179 D HN 0.779 nan 8.370 nan 0.000 0.474 180 G N 1.398 110.280 108.800 0.137 0.000 2.741 180 G HA2 -0.168 3.793 3.960 0.002 0.000 0.222 180 G HA3 -0.168 3.793 3.960 0.002 0.000 0.222 180 G C -2.661 172.266 174.900 0.044 0.000 1.364 180 G CA -0.626 44.523 45.100 0.082 0.000 0.866 180 G HN 0.274 nan 8.290 nan 0.000 0.555 181 P HA 0.377 nan 4.420 nan 0.000 0.268 181 P C 0.610 177.907 177.300 -0.005 0.000 1.205 181 P CA 1.886 64.978 63.100 -0.012 0.000 0.771 181 P CB 0.904 32.589 31.700 -0.024 0.000 0.858 182 S N 0.775 116.466 115.700 -0.015 0.000 3.914 182 S HA 0.051 4.523 4.470 0.002 0.000 0.674 182 S C 0.481 175.099 174.600 0.030 0.000 1.528 182 S CA 0.822 59.025 58.200 0.006 0.000 1.636 182 S CB -2.162 61.036 63.200 -0.003 0.000 0.356 182 S HN 1.426 nan 8.310 nan 0.000 1.280 183 G N 1.208 110.033 108.800 0.042 0.000 2.514 183 G HA2 -0.155 3.806 3.960 0.002 0.000 0.265 183 G HA3 -0.155 3.806 3.960 0.002 0.000 0.265 183 G C 0.136 175.065 174.900 0.049 0.000 1.150 183 G CA -0.057 45.075 45.100 0.053 0.000 0.959 183 G HN 1.828 nan 8.290 nan 0.000 0.556 184 L N 1.553 122.831 121.223 0.092 0.000 2.514 184 L HA 0.366 4.707 4.340 0.002 0.000 0.280 184 L C 1.894 178.767 176.870 0.004 0.000 1.223 184 L CA 0.804 55.718 54.840 0.122 0.000 0.864 184 L CB 0.449 42.695 42.059 0.311 0.000 1.118 184 L HN 0.725 nan 8.230 nan 0.000 0.494 185 L N 0.448 121.617 121.223 -0.089 0.000 2.854 185 L HA 0.765 5.107 4.340 0.002 0.000 0.249 185 L C 0.384 177.128 176.870 -0.210 0.000 1.091 185 L CA -0.016 54.675 54.840 -0.248 0.000 0.935 185 L CB 0.360 42.077 42.059 -0.569 0.000 1.367 185 L HN 0.609 nan 8.230 nan 0.000 0.524 186 A N -0.079 122.665 122.820 -0.127 0.000 2.549 186 A HA 0.699 5.020 4.320 0.002 0.000 0.291 186 A C -1.582 175.927 177.584 -0.124 0.000 1.034 186 A CA -0.232 51.647 52.037 -0.263 0.000 0.655 186 A CB 0.567 19.233 19.000 -0.557 0.000 1.299 186 A HN 0.486 nan 8.150 nan 0.000 0.427 187 H N -1.156 117.834 119.070 -0.134 0.000 3.003 187 H HA 0.852 5.409 4.556 0.002 0.000 0.327 187 H C -0.824 174.293 175.328 -0.352 0.000 1.353 187 H CA -0.555 55.348 56.048 -0.240 0.000 1.142 187 H CB 1.370 30.939 29.762 -0.322 0.000 1.864 187 H HN 1.889 nan 8.280 nan 0.000 0.529 188 A N 1.432 124.140 122.820 -0.186 0.000 2.549 188 A HA 0.581 4.902 4.320 0.002 0.000 0.297 188 A C -1.808 175.607 177.584 -0.281 0.000 1.061 188 A CA -0.747 51.203 52.037 -0.146 0.000 0.690 188 A CB 1.480 20.500 19.000 0.033 0.000 1.287 188 A HN 0.384 nan 8.150 nan 0.000 0.402 189 F N 2.341 122.244 119.950 -0.079 0.000 2.384 189 F HA 0.490 5.018 4.527 0.002 0.000 0.338 189 F C -1.562 174.223 175.800 -0.024 0.000 1.103 189 F CA -1.861 56.105 58.000 -0.056 0.000 1.157 189 F CB 0.988 40.039 39.000 0.084 0.000 1.167 189 F HN 0.337 nan 8.300 nan 0.000 0.529 190 P HA 0.124 nan 4.420 nan 0.000 0.272 190 P C -2.708 174.524 177.300 -0.114 0.000 1.240 190 P CA -1.509 61.577 63.100 -0.023 0.000 0.791 190 P CB -0.057 31.591 31.700 -0.086 0.000 0.978 191 P HA 0.182 nan 4.420 nan 0.000 0.263 191 P C 0.299 177.181 177.300 -0.696 0.000 1.175 191 P CA 1.262 63.814 63.100 -0.913 0.000 0.761 191 P CB -0.204 30.818 31.700 -1.131 0.000 0.794 192 G N 2.903 111.243 108.800 -0.766 0.000 2.313 192 G HA2 0.337 4.299 3.960 0.002 0.000 0.296 192 G HA3 0.337 4.299 3.960 0.002 0.000 0.296 192 G C -3.314 171.416 174.900 -0.282 0.000 1.356 192 G CA -0.836 43.998 45.100 -0.442 0.000 0.833 192 G HN 0.324 nan 8.290 nan 0.000 0.552 193 P HA 0.172 nan 4.420 nan 0.000 0.272 193 P C 0.618 177.782 177.300 -0.226 0.000 1.240 193 P CA 0.164 63.174 63.100 -0.150 0.000 0.791 193 P CB 0.742 32.356 31.700 -0.144 0.000 0.978 194 N N 0.291 118.916 118.700 -0.125 0.000 1.414 194 N HA -0.317 4.424 4.740 0.002 0.000 0.142 194 N C 1.391 176.835 175.510 -0.110 0.000 0.587 194 N CA 2.667 55.645 53.050 -0.121 0.000 1.068 194 N CB -1.906 36.479 38.487 -0.170 0.000 1.317 194 N HN 0.738 nan 8.380 nan 0.000 0.463 195 Y N 0.624 120.842 120.300 -0.137 0.000 2.632 195 Y HA 0.395 4.947 4.550 0.002 0.000 0.301 195 Y C 1.482 177.243 175.900 -0.232 0.000 1.172 195 Y CA 0.259 58.207 58.100 -0.255 0.000 1.328 195 Y CB -0.816 37.322 38.460 -0.537 0.000 1.016 195 Y HN 0.362 nan 8.280 nan 0.000 0.529 196 G N 0.608 109.273 108.800 -0.226 0.000 2.305 196 G HA2 0.342 4.303 3.960 0.002 0.000 0.243 196 G HA3 0.342 4.303 3.960 0.002 0.000 0.243 196 G C 1.074 176.118 174.900 0.240 0.000 1.288 196 G CA 0.237 45.318 45.100 -0.031 0.000 0.901 196 G HN 1.125 nan 8.290 nan 0.000 0.516 197 G N 2.184 111.184 108.800 0.333 0.000 2.253 197 G HA2 -0.273 3.688 3.960 0.002 0.000 0.251 197 G HA3 -0.273 3.688 3.960 0.002 0.000 0.251 197 G C 0.317 175.420 174.900 0.338 0.000 0.998 197 G CA 0.402 45.785 45.100 0.472 0.000 0.621 197 G HN 0.809 nan 8.290 nan 0.000 0.524 198 D N 1.220 121.797 120.400 0.296 0.000 2.423 198 D HA 0.556 5.197 4.640 0.002 0.000 0.238 198 D C 0.554 176.949 176.300 0.159 0.000 1.142 198 D CA 1.218 55.350 54.000 0.221 0.000 0.884 198 D CB 1.221 42.136 40.800 0.192 0.000 1.199 198 D HN 0.931 nan 8.370 nan 0.000 0.438 199 A N 2.397 125.288 122.820 0.119 0.000 2.343 199 A HA 0.503 4.824 4.320 0.002 0.000 0.308 199 A C -1.018 176.594 177.584 0.046 0.000 1.092 199 A CA -0.645 51.392 52.037 0.001 0.000 0.751 199 A CB 0.702 19.787 19.000 0.141 0.000 1.203 199 A HN 0.675 nan 8.150 nan 0.000 0.452 200 H N 0.772 119.704 119.070 -0.230 0.000 2.495 200 H HA 0.569 5.126 4.556 0.002 0.000 0.348 200 H C -1.553 173.427 175.328 -0.579 0.000 1.113 200 H CA -0.495 55.415 56.048 -0.230 0.000 1.195 200 H CB 1.883 31.607 29.762 -0.064 0.000 1.521 200 H HN 0.590 nan 8.280 nan 0.000 0.509 201 F N 1.015 120.778 119.950 -0.311 0.000 2.482 201 F HA 0.096 4.624 4.527 0.002 0.000 0.331 201 F C 0.270 175.801 175.800 -0.447 0.000 1.115 201 F CA -1.003 56.678 58.000 -0.531 0.000 0.955 201 F CB 1.418 39.733 39.000 -1.142 0.000 1.136 201 F HN 0.516 nan 8.300 nan 0.000 0.452 202 D N 2.579 122.604 120.400 -0.625 0.000 2.346 202 D HA -0.029 4.612 4.640 0.002 0.000 0.260 202 D C 0.407 176.784 176.300 0.130 0.000 1.252 202 D CA 0.346 53.853 54.000 -0.821 0.000 0.895 202 D CB 0.560 40.665 40.800 -1.158 0.000 1.097 202 D HN 0.443 nan 8.370 nan 0.000 0.489 203 D N 2.538 123.061 120.400 0.204 0.000 2.323 203 D HA -0.037 4.604 4.640 0.002 0.000 0.239 203 D C 0.197 176.607 176.300 0.183 0.000 1.129 203 D CA 0.118 54.325 54.000 0.346 0.000 0.865 203 D CB 0.316 41.283 40.800 0.279 0.000 0.913 203 D HN 0.387 nan 8.370 nan 0.000 0.517 204 D N -0.187 120.267 120.400 0.090 0.000 2.349 204 D HA 0.018 4.659 4.640 0.002 0.000 0.214 204 D C 0.531 176.811 176.300 -0.034 0.000 1.063 204 D CA 0.181 54.201 54.000 0.034 0.000 0.847 204 D CB 0.726 41.548 40.800 0.036 0.000 0.933 204 D HN 0.178 nan 8.370 nan 0.000 0.513 205 E N 0.032 120.185 120.200 -0.078 0.000 2.292 205 E HA 0.312 4.664 4.350 0.002 0.000 0.258 205 E C -0.104 176.243 176.600 -0.421 0.000 1.115 205 E CA -0.178 56.044 56.400 -0.298 0.000 0.929 205 E CB 0.884 30.255 29.700 -0.548 0.000 1.161 205 E HN -0.203 nan 8.360 nan 0.000 0.453 206 T N 1.204 115.437 114.554 -0.534 0.000 2.756 206 T HA 0.349 4.700 4.350 0.002 0.000 0.290 206 T C -0.757 173.620 174.700 -0.539 0.000 0.985 206 T CA -0.477 61.382 62.100 -0.403 0.000 0.955 206 T CB 0.081 68.785 68.868 -0.274 0.000 0.930 206 T HN 0.194 nan 8.240 nan 0.000 0.451 207 W N 2.620 123.927 121.300 0.010 0.000 2.469 207 W HA 0.567 5.228 4.660 0.002 0.000 0.320 207 W C 0.766 177.271 176.519 -0.023 0.000 1.086 207 W CA -0.647 56.711 57.345 0.022 0.000 1.211 207 W CB 1.322 30.805 29.460 0.038 0.000 1.298 207 W HN 0.680 nan 8.180 nan 0.000 0.525 208 T N -2.043 112.635 114.554 0.206 0.000 2.812 208 T HA 0.441 4.792 4.350 0.002 0.000 0.294 208 T C 0.365 175.130 174.700 0.109 0.000 1.159 208 T CA -0.519 61.640 62.100 0.098 0.000 1.008 208 T CB 1.404 70.283 68.868 0.019 0.000 1.289 208 T HN 0.350 nan 8.240 nan 0.000 0.514 209 S N -0.626 115.113 115.700 0.066 0.000 2.554 209 S HA 0.379 4.851 4.470 0.002 0.000 0.226 209 S C 0.893 175.539 174.600 0.076 0.000 0.980 209 S CA 0.148 58.390 58.200 0.070 0.000 0.939 209 S CB -0.585 62.634 63.200 0.033 0.000 0.832 209 S HN 1.102 nan 8.310 nan 0.000 0.486 210 S N 1.727 117.459 115.700 0.054 0.000 2.841 210 S HA 0.548 5.020 4.470 0.002 0.000 0.274 210 S C 0.984 175.560 174.600 -0.040 0.000 1.044 210 S CA 0.177 58.398 58.200 0.034 0.000 0.952 210 S CB 0.549 63.749 63.200 -0.000 0.000 1.331 210 S HN 0.456 nan 8.310 nan 0.000 0.610 211 S N -0.398 115.212 115.700 -0.150 0.000 2.556 211 S HA 0.317 4.789 4.470 0.002 0.000 0.216 211 S C 0.245 174.629 174.600 -0.361 0.000 0.970 211 S CA -0.437 57.465 58.200 -0.497 0.000 0.912 211 S CB -0.325 62.630 63.200 -0.408 0.000 0.790 211 S HN 0.435 nan 8.310 nan 0.000 0.504 212 K N 2.076 122.355 120.400 -0.202 0.000 2.154 212 K HA 0.542 4.863 4.320 0.002 0.000 0.264 212 K C 1.379 177.845 176.600 -0.225 0.000 1.008 212 K CA 0.606 56.781 56.287 -0.186 0.000 0.937 212 K CB 0.299 32.723 32.500 -0.128 0.000 1.002 212 K HN 0.312 nan 8.250 nan 0.000 0.469 213 G N 1.412 110.031 108.800 -0.302 0.000 2.594 213 G HA2 -0.316 3.646 3.960 0.002 0.000 0.297 213 G HA3 -0.316 3.646 3.960 0.002 0.000 0.297 213 G C -0.743 173.818 174.900 -0.565 0.000 1.273 213 G CA 0.146 44.967 45.100 -0.464 0.000 0.974 213 G HN 0.534 nan 8.290 nan 0.000 0.552 214 Y N 1.223 121.279 120.300 -0.407 0.000 2.331 214 Y HA 0.402 4.953 4.550 0.002 0.000 0.338 214 Y C 0.922 176.823 175.900 0.001 0.000 0.992 214 Y CA -0.584 57.265 58.100 -0.417 0.000 1.121 214 Y CB 1.344 39.380 38.460 -0.706 0.000 1.184 214 Y HN 0.559 nan 8.280 nan 0.000 0.469 215 N N 4.211 123.127 118.700 0.360 0.000 2.416 215 N HA -0.066 4.675 4.740 0.002 0.000 0.265 215 N C 0.811 176.568 175.510 0.410 0.000 1.195 215 N CA 0.011 53.283 53.050 0.370 0.000 0.943 215 N CB 0.794 39.554 38.487 0.455 0.000 1.115 215 N HN 0.799 nan 8.380 nan 0.000 0.481 216 L N 6.785 128.217 121.223 0.348 0.000 2.013 216 L HA -0.156 4.185 4.340 0.002 0.000 0.212 216 L C 1.943 178.843 176.870 0.051 0.000 1.073 216 L CA 1.788 56.743 54.840 0.191 0.000 0.753 216 L CB -1.081 40.947 42.059 -0.051 0.000 0.890 216 L HN 0.681 nan 8.230 nan 0.000 0.432 217 F N -0.490 119.437 119.950 -0.038 0.000 2.065 217 F HA -0.283 4.246 4.527 0.002 0.000 0.298 217 F C 2.155 177.908 175.800 -0.079 0.000 1.112 217 F CA 2.133 60.073 58.000 -0.100 0.000 1.212 217 F CB -0.823 38.115 39.000 -0.104 0.000 0.975 217 F HN 0.176 nan 8.300 nan 0.000 0.476 218 L N 0.396 121.391 121.223 -0.380 0.000 1.989 218 L HA -0.155 4.186 4.340 0.002 0.000 0.211 218 L C 2.338 179.107 176.870 -0.169 0.000 1.071 218 L CA 1.882 56.481 54.840 -0.402 0.000 0.749 218 L CB -1.095 41.055 42.059 0.152 0.000 0.890 218 L HN 0.131 nan 8.230 nan 0.000 0.431 219 V N -0.022 119.950 119.914 0.096 0.000 2.343 219 V HA -0.289 3.833 4.120 0.002 0.000 0.247 219 V C 2.778 178.864 176.094 -0.014 0.000 1.051 219 V CA 1.592 63.974 62.300 0.137 0.000 1.036 219 V CB -1.382 30.640 31.823 0.331 0.000 0.654 219 V HN 0.614 nan 8.190 nan 0.000 0.451 220 A N 0.104 122.844 122.820 -0.134 0.000 1.877 220 A HA -0.137 4.185 4.320 0.002 0.000 0.216 220 A C 2.464 179.535 177.584 -0.854 0.000 1.186 220 A CA 2.137 53.864 52.037 -0.517 0.000 0.620 220 A CB -0.882 17.851 19.000 -0.445 0.000 0.822 220 A HN 0.576 nan 8.150 nan 0.000 0.443 221 A N -0.843 121.607 122.820 -0.616 0.000 1.917 221 A HA -0.245 4.077 4.320 0.002 0.000 0.219 221 A C 2.016 179.612 177.584 0.019 0.000 1.182 221 A CA 2.290 54.096 52.037 -0.384 0.000 0.633 221 A CB -0.969 17.575 19.000 -0.759 0.000 0.819 221 A HN 0.825 nan 8.150 nan 0.000 0.448 222 H N -0.449 118.539 119.070 -0.137 0.000 2.293 222 H HA -0.108 4.449 4.556 0.002 0.000 0.300 222 H C 2.046 177.301 175.328 -0.121 0.000 1.082 222 H CA 1.917 57.947 56.048 -0.030 0.000 1.308 222 H CB 0.051 29.806 29.762 -0.012 0.000 1.375 222 H HN 0.378 nan 8.280 nan 0.000 0.495 223 E N 0.403 120.597 120.200 -0.011 0.000 2.085 223 E HA -0.184 4.168 4.350 0.002 0.000 0.194 223 E C 2.331 178.943 176.600 0.020 0.000 0.994 223 E CA 1.117 57.498 56.400 -0.032 0.000 0.801 223 E CB -0.579 28.977 29.700 -0.240 0.000 0.743 223 E HN 0.628 nan 8.360 nan 0.000 0.453 224 F N 0.558 120.447 119.950 -0.101 0.000 2.333 224 F HA -0.085 4.443 4.527 0.002 0.000 0.300 224 F C 2.401 178.002 175.800 -0.331 0.000 1.083 224 F CA 0.240 58.132 58.000 -0.179 0.000 1.395 224 F CB -0.249 38.572 39.000 -0.299 0.000 1.056 224 F HN 0.136 nan 8.300 nan 0.000 0.529 225 G N -0.227 108.448 108.800 -0.208 0.000 2.418 225 G HA2 -0.232 3.729 3.960 0.002 0.000 0.217 225 G HA3 -0.232 3.729 3.960 0.002 0.000 0.217 225 G C 1.323 175.990 174.900 -0.389 0.000 1.158 225 G CA 0.702 45.420 45.100 -0.637 0.000 0.771 225 G HN 0.319 nan 8.290 nan 0.000 0.545 226 H N 0.904 119.864 119.070 -0.182 0.000 2.357 226 H HA 0.010 4.567 4.556 0.002 0.000 0.301 226 H C 3.000 178.299 175.328 -0.050 0.000 1.082 226 H CA 1.347 57.307 56.048 -0.147 0.000 1.342 226 H CB -0.499 29.167 29.762 -0.159 0.000 1.389 226 H HN 0.273 nan 8.280 nan 0.000 0.511 227 S N 0.532 116.332 115.700 0.167 0.000 2.419 227 S HA -0.070 4.401 4.470 0.002 0.000 0.235 227 S C 2.175 176.986 174.600 0.351 0.000 1.019 227 S CA 0.707 59.064 58.200 0.261 0.000 0.982 227 S CB -0.117 63.258 63.200 0.292 0.000 0.789 227 S HN 0.291 nan 8.310 nan 0.000 0.490 228 L N -0.278 121.055 121.223 0.184 0.000 2.585 228 L HA 0.295 4.637 4.340 0.002 0.000 0.226 228 L C 1.654 178.645 176.870 0.202 0.000 1.113 228 L CA 0.463 55.472 54.840 0.282 0.000 0.876 228 L CB 0.079 42.170 42.059 0.053 0.000 1.072 228 L HN 0.494 nan 8.230 nan 0.000 0.468 229 G N -0.049 108.773 108.800 0.036 0.000 2.227 229 G HA2 -0.152 3.810 3.960 0.002 0.000 0.168 229 G HA3 -0.152 3.810 3.960 0.002 0.000 0.168 229 G C -0.014 174.854 174.900 -0.054 0.000 1.006 229 G CA -0.667 44.413 45.100 -0.033 0.000 0.684 229 G HN 0.076 nan 8.290 nan 0.000 0.489 230 L N 1.366 122.543 121.223 -0.076 0.000 2.307 230 L HA 0.559 4.900 4.340 0.002 0.000 0.282 230 L C 0.343 177.215 176.870 0.004 0.000 1.051 230 L CA -0.804 53.991 54.840 -0.075 0.000 0.804 230 L CB 1.304 43.273 42.059 -0.151 0.000 1.197 230 L HN 0.111 nan 8.230 nan 0.000 0.431 231 D N 0.364 120.770 120.400 0.010 0.000 2.530 231 D HA 0.224 4.866 4.640 0.002 0.000 0.282 231 D C -0.235 176.105 176.300 0.067 0.000 1.204 231 D CA -0.417 53.590 54.000 0.011 0.000 1.093 231 D CB 0.642 41.413 40.800 -0.049 0.000 1.154 231 D HN 0.399 nan 8.370 nan 0.000 0.593 232 H N -0.901 118.247 119.070 0.131 0.000 2.615 232 H HA 0.334 4.892 4.556 0.002 0.000 0.363 232 H C -0.104 175.273 175.328 0.082 0.000 1.148 232 H CA -0.285 55.827 56.048 0.106 0.000 1.401 232 H CB 1.045 30.854 29.762 0.078 0.000 1.461 232 H HN 0.030 nan 8.280 nan 0.000 0.588 233 S N 0.063 115.919 115.700 0.261 0.000 2.621 233 S HA 0.165 4.636 4.470 0.002 0.000 0.302 233 S C 0.759 175.515 174.600 0.261 0.000 1.093 233 S CA -1.006 57.324 58.200 0.217 0.000 1.017 233 S CB 1.055 64.383 63.200 0.214 0.000 1.077 233 S HN 0.828 nan 8.310 nan 0.000 0.517 234 K N 1.243 121.778 120.400 0.226 0.000 2.404 234 K HA 0.185 4.506 4.320 0.002 0.000 0.194 234 K C -0.081 176.688 176.600 0.282 0.000 1.023 234 K CA -0.124 56.323 56.287 0.268 0.000 1.094 234 K CB -0.017 32.580 32.500 0.160 0.000 0.841 234 K HN 0.434 nan 8.250 nan 0.000 0.523 235 D N 2.602 123.127 120.400 0.208 0.000 2.338 235 D HA 0.091 4.732 4.640 0.002 0.000 0.255 235 D C -1.724 174.503 176.300 -0.121 0.000 1.237 235 D CA -2.427 51.606 54.000 0.056 0.000 0.883 235 D CB 1.646 42.476 40.800 0.050 0.000 1.087 235 D HN -0.044 nan 8.370 nan 0.000 0.485 236 P HA -0.051 nan 4.420 nan 0.000 0.218 236 P C 0.994 177.863 177.300 -0.717 0.000 1.146 236 P CA 0.973 63.381 63.100 -1.153 0.000 0.813 236 P CB 0.306 31.613 31.700 -0.654 0.000 0.778 237 G N -1.714 106.889 108.800 -0.328 0.000 3.088 237 G HA2 0.337 4.299 3.960 0.002 0.000 0.217 237 G HA3 0.337 4.299 3.960 0.002 0.000 0.217 237 G C 0.439 175.284 174.900 -0.092 0.000 1.159 237 G CA 0.192 45.175 45.100 -0.195 0.000 0.760 237 G HN 0.381 nan 8.290 nan 0.000 0.550 238 A N 0.090 122.899 122.820 -0.019 0.000 2.351 238 A HA 0.517 4.839 4.320 0.002 0.000 0.257 238 A C 1.359 179.038 177.584 0.159 0.000 1.087 238 A CA -0.485 51.603 52.037 0.084 0.000 0.798 238 A CB 0.703 19.792 19.000 0.149 0.000 1.033 238 A HN 0.356 nan 8.150 nan 0.000 0.488 239 L N 1.599 122.921 121.223 0.165 0.000 2.083 239 L HA -0.078 4.263 4.340 0.002 0.000 0.209 239 L C 1.676 178.761 176.870 0.359 0.000 1.083 239 L CA 1.914 56.898 54.840 0.239 0.000 0.752 239 L CB -0.393 41.803 42.059 0.229 0.000 0.899 239 L HN 0.650 nan 8.230 nan 0.000 0.433 240 M N -0.813 118.950 119.600 0.273 0.000 2.628 240 M HA 0.074 4.556 4.480 0.002 0.000 0.232 240 M C 0.250 176.774 176.300 0.373 0.000 1.128 240 M CA -0.418 55.005 55.300 0.205 0.000 1.040 240 M CB -1.464 31.189 32.600 0.089 0.000 1.608 240 M HN 0.129 nan 8.290 nan 0.000 0.507 241 F N 4.297 124.363 119.950 0.192 0.000 2.563 241 F HA 0.110 4.639 4.527 0.002 0.000 0.363 241 F C -1.186 174.636 175.800 0.037 0.000 1.123 241 F CA -1.601 56.455 58.000 0.092 0.000 1.307 241 F CB 0.528 39.557 39.000 0.048 0.000 1.115 241 F HN 0.019 nan 8.300 nan 0.000 0.592 242 P HA -0.099 nan 4.420 nan 0.000 0.222 242 P C 0.046 177.064 177.300 -0.470 0.000 1.147 242 P CA 1.481 64.061 63.100 -0.867 0.000 0.790 242 P CB 0.187 31.302 31.700 -0.975 0.000 0.780 243 I N -0.421 119.930 120.570 -0.365 0.000 2.339 243 I HA 0.184 4.356 4.170 0.002 0.000 0.290 243 I C 0.236 176.471 176.117 0.196 0.000 0.994 243 I CA -1.438 59.854 61.300 -0.014 0.000 1.191 243 I CB 0.825 38.866 38.000 0.068 0.000 1.343 243 I HN -0.208 nan 8.210 nan 0.000 0.458 244 Y N 6.067 126.393 120.300 0.043 0.000 2.865 244 Y HA -0.066 4.486 4.550 0.002 0.000 0.338 244 Y C 0.134 176.135 175.900 0.169 0.000 1.269 244 Y CA 0.800 58.965 58.100 0.108 0.000 1.585 244 Y CB 0.266 38.834 38.460 0.179 0.000 1.224 244 Y HN 0.509 nan 8.280 nan 0.000 0.554 245 T N 7.464 121.907 114.554 -0.185 0.000 3.305 245 T HA 0.053 4.404 4.350 0.002 0.000 0.348 245 T C -1.156 173.416 174.700 -0.214 0.000 1.394 245 T CA -0.451 61.583 62.100 -0.109 0.000 1.549 245 T CB -0.700 68.161 68.868 -0.012 0.000 0.962 245 T HN 0.543 nan 8.240 nan 0.000 0.609 246 Y N 2.838 122.862 120.300 -0.459 0.000 2.632 246 Y HA 0.123 4.675 4.550 0.003 0.000 0.329 246 Y C 1.845 177.678 175.900 -0.112 0.000 1.174 246 Y CA 0.662 58.590 58.100 -0.287 0.000 1.469 246 Y CB 0.841 39.202 38.460 -0.165 0.000 1.242 246 Y HN 0.571 nan 8.280 nan 0.000 0.540 247 T N 1.122 115.416 114.554 -0.433 0.000 3.054 247 T HA 0.211 4.562 4.350 0.002 0.000 0.259 247 T C 1.539 176.078 174.700 -0.269 0.000 1.092 247 T CA 0.579 62.511 62.100 -0.279 0.000 1.121 247 T CB -0.207 68.513 68.868 -0.245 0.000 0.912 247 T HN 1.290 nan 8.240 nan 0.000 0.489 248 G N 1.367 109.815 108.800 -0.586 0.000 2.217 248 G HA2 -0.222 3.740 3.960 0.002 0.000 0.246 248 G HA3 -0.222 3.740 3.960 0.002 0.000 0.246 248 G C 0.149 174.968 174.900 -0.134 0.000 0.990 248 G CA -0.018 44.986 45.100 -0.160 0.000 0.627 248 G HN 0.589 nan 8.290 nan 0.000 0.522 249 K N 1.337 121.616 120.400 -0.203 0.000 2.355 249 K HA 0.398 4.719 4.320 0.002 0.000 0.270 249 K C 1.825 178.395 176.600 -0.050 0.000 1.003 249 K CA 0.587 56.816 56.287 -0.097 0.000 0.957 249 K CB 1.237 33.675 32.500 -0.103 0.000 0.939 249 K HN 0.506 nan 8.250 nan 0.000 0.482 250 S N 0.805 116.517 115.700 0.020 0.000 2.406 250 S HA -0.101 4.371 4.470 0.002 0.000 0.224 250 S C 0.759 175.413 174.600 0.091 0.000 1.030 250 S CA 0.440 58.676 58.200 0.059 0.000 0.958 250 S CB -0.285 62.952 63.200 0.063 0.000 0.811 250 S HN 0.707 nan 8.310 nan 0.000 0.489 251 H N 0.591 119.659 119.070 -0.004 0.000 2.517 251 H HA 0.521 5.078 4.556 0.002 0.000 0.317 251 H C -0.985 174.362 175.328 0.031 0.000 1.080 251 H CA -1.311 54.744 56.048 0.012 0.000 1.301 251 H CB 0.405 30.161 29.762 -0.011 0.000 1.425 251 H HN 0.273 nan 8.280 nan 0.000 0.471 252 F N 6.071 125.709 119.950 -0.519 0.000 2.396 252 F HA 0.350 4.879 4.527 0.002 0.000 0.343 252 F C -0.810 174.719 175.800 -0.451 0.000 1.104 252 F CA -0.683 57.120 58.000 -0.329 0.000 1.161 252 F CB 0.567 39.509 39.000 -0.097 0.000 1.146 252 F HN 0.603 nan 8.300 nan 0.000 0.522 253 M N 8.278 127.296 119.600 -0.970 0.000 2.213 253 M HA 0.336 4.818 4.480 0.002 0.000 0.286 253 M C -1.882 173.944 176.300 -0.789 0.000 1.008 253 M CA -1.220 53.742 55.300 -0.564 0.000 0.937 253 M CB 1.269 33.726 32.600 -0.238 0.000 1.600 253 M HN 0.670 nan 8.290 nan 0.000 0.450 254 L N 8.153 129.147 121.223 -0.381 0.000 2.534 254 L HA 0.322 4.664 4.340 0.002 0.000 0.271 254 L C -2.235 174.531 176.870 -0.173 0.000 1.178 254 L CA -0.424 54.289 54.840 -0.211 0.000 0.907 254 L CB 0.015 42.053 42.059 -0.035 0.000 1.164 254 L HN 0.477 nan 8.230 nan 0.000 0.482 255 P HA 0.022 nan 4.420 nan 0.000 0.267 255 P C 0.062 177.352 177.300 -0.018 0.000 1.200 255 P CA -0.010 63.036 63.100 -0.090 0.000 0.772 255 P CB 0.573 32.233 31.700 -0.067 0.000 0.855 256 D N 1.184 121.579 120.400 -0.009 0.000 2.149 256 D HA -0.229 4.413 4.640 0.002 0.000 0.198 256 D C 1.391 177.723 176.300 0.052 0.000 0.990 256 D CA 1.560 55.574 54.000 0.023 0.000 0.839 256 D CB -0.309 40.500 40.800 0.015 0.000 0.948 256 D HN 0.452 nan 8.370 nan 0.000 0.460 257 D N -0.350 120.080 120.400 0.050 0.000 2.123 257 D HA -0.169 4.472 4.640 0.002 0.000 0.196 257 D C 1.436 177.807 176.300 0.117 0.000 0.992 257 D CA 1.414 55.459 54.000 0.076 0.000 0.833 257 D CB -0.057 40.787 40.800 0.074 0.000 0.954 257 D HN 0.241 nan 8.370 nan 0.000 0.455 258 D N -0.389 120.095 120.400 0.140 0.000 2.149 258 D HA -0.098 4.543 4.640 0.002 0.000 0.201 258 D C 2.310 178.776 176.300 0.277 0.000 0.972 258 D CA 0.523 54.667 54.000 0.240 0.000 0.835 258 D CB -0.022 40.925 40.800 0.245 0.000 0.966 258 D HN 0.198 nan 8.370 nan 0.000 0.476 259 V N 1.770 121.793 119.914 0.182 0.000 2.295 259 V HA -0.237 3.885 4.120 0.002 0.000 0.246 259 V C 2.580 178.779 176.094 0.174 0.000 1.049 259 V CA 1.502 63.911 62.300 0.182 0.000 1.024 259 V CB -0.413 31.477 31.823 0.111 0.000 0.648 259 V HN 0.127 nan 8.190 nan 0.000 0.447 260 Q N 0.207 120.085 119.800 0.129 0.000 2.124 260 Q HA -0.130 4.212 4.340 0.002 0.000 0.202 260 Q C 2.385 178.452 176.000 0.111 0.000 0.977 260 Q CA 1.901 57.766 55.803 0.104 0.000 0.850 260 Q CB -0.970 27.814 28.738 0.077 0.000 0.901 260 Q HN 0.686 nan 8.270 nan 0.000 0.429 261 G N 0.933 109.811 108.800 0.131 0.000 2.433 261 G HA2 -0.237 3.724 3.960 0.002 0.000 0.216 261 G HA3 -0.237 3.724 3.960 0.002 0.000 0.216 261 G C 1.494 176.466 174.900 0.120 0.000 1.186 261 G CA 0.646 45.813 45.100 0.112 0.000 0.779 261 G HN 0.337 nan 8.290 nan 0.000 0.543 262 I N 0.700 121.397 120.570 0.211 0.000 2.394 262 I HA -0.090 4.081 4.170 0.002 0.000 0.251 262 I C 2.754 179.019 176.117 0.247 0.000 1.136 262 I CA 1.201 62.652 61.300 0.252 0.000 1.425 262 I CB -0.152 38.112 38.000 0.440 0.000 1.079 262 I HN 0.249 nan 8.210 nan 0.000 0.425 263 Q N -0.590 119.334 119.800 0.206 0.000 2.297 263 Q HA -0.105 4.236 4.340 0.002 0.000 0.204 263 Q C 2.224 178.276 176.000 0.088 0.000 0.962 263 Q CA 1.335 57.237 55.803 0.165 0.000 0.879 263 Q CB -0.223 28.601 28.738 0.144 0.000 0.947 263 Q HN 0.666 nan 8.270 nan 0.000 0.462 264 S N 0.076 115.808 115.700 0.054 0.000 2.453 264 S HA -0.042 4.429 4.470 0.002 0.000 0.231 264 S C 1.772 176.334 174.600 -0.063 0.000 1.005 264 S CA 0.584 58.788 58.200 0.005 0.000 0.949 264 S CB -0.098 63.105 63.200 0.005 0.000 0.774 264 S HN 0.279 nan 8.310 nan 0.000 0.510 265 L N -1.606 119.540 121.223 -0.128 0.000 2.269 265 L HA 0.267 4.609 4.340 0.002 0.000 0.200 265 L C 1.606 178.167 176.870 -0.515 0.000 1.069 265 L CA 0.761 55.364 54.840 -0.395 0.000 0.804 265 L CB -0.179 41.499 42.059 -0.634 0.000 0.987 265 L HN 0.275 nan 8.230 nan 0.000 0.468 266 Y N -0.253 120.084 120.300 0.062 0.000 2.500 266 Y HA 0.487 5.039 4.550 0.002 0.000 0.246 266 Y C 1.155 177.093 175.900 0.063 0.000 1.146 266 Y CA -0.025 58.114 58.100 0.066 0.000 1.230 266 Y CB 0.360 38.869 38.460 0.083 0.000 1.214 266 Y HN 0.143 nan 8.280 nan 0.000 0.526 267 G N 1.622 110.518 108.800 0.161 0.000 2.781 267 G HA2 -0.188 3.774 3.960 0.002 0.000 0.683 267 G HA3 -0.188 3.774 3.960 0.002 0.000 0.683 267 G C -2.132 172.858 174.900 0.150 0.000 1.390 267 G CA -0.404 44.772 45.100 0.126 0.000 0.850 267 G HN 0.040 nan 8.290 nan 0.000 0.557 268 P HA 0.237 nan 4.420 nan 0.000 0.245 268 P C 1.510 178.874 177.300 0.107 0.000 1.203 268 P CA 2.004 65.174 63.100 0.117 0.000 0.792 268 P CB 0.238 31.993 31.700 0.092 0.000 0.997 269 G N 1.311 110.167 108.800 0.094 0.000 2.569 269 G HA2 -0.249 3.712 3.960 0.002 0.000 0.259 269 G HA3 -0.249 3.712 3.960 0.002 0.000 0.259 269 G C -0.683 174.255 174.900 0.064 0.000 1.263 269 G CA 0.025 45.170 45.100 0.075 0.000 0.928 269 G HN 0.395 nan 8.290 nan 0.000 0.572 270 D N 1.181 121.615 120.400 0.057 0.000 2.382 270 D HA 0.234 4.876 4.640 0.002 0.000 0.259 270 D C 1.571 177.905 176.300 0.056 0.000 1.224 270 D CA 0.215 54.245 54.000 0.050 0.000 0.894 270 D CB 0.552 41.379 40.800 0.045 0.000 1.127 270 D HN 0.485 nan 8.370 nan 0.000 0.487 271 E N 2.212 122.443 120.200 0.051 0.000 2.478 271 E HA -0.030 4.322 4.350 0.002 0.000 0.198 271 E C 0.377 177.005 176.600 0.047 0.000 1.046 271 E CA 0.421 56.852 56.400 0.052 0.000 0.870 271 E CB 0.457 30.184 29.700 0.046 0.000 0.818 271 E HN 0.470 nan 8.360 nan 0.000 0.527 272 D N 0.000 120.426 120.400 0.043 0.000 6.856 272 D HA 0.000 4.641 4.640 0.002 0.000 0.175 272 D CA 0.000 54.023 54.000 0.039 0.000 0.868 272 D CB 0.000 40.819 40.800 0.032 0.000 0.688 272 D HN 0.000 nan 8.370 nan 0.000 0.683