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 2ozr_1_E DATA FIRST_RESID 83 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGXXXFM DATA SEQUENCE LPDDDVQGIQ SLYGPGD 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 83 Y HA 0.000 nan 4.550 nan 0.000 0.201 83 Y C 0.000 175.847 175.900 -0.088 0.000 1.272 83 Y CA 0.000 58.057 58.100 -0.071 0.000 1.940 83 Y CB 0.000 38.420 38.460 -0.066 0.000 1.050 84 N N 1.066 119.768 118.700 0.004 0.000 2.229 84 N HA 0.659 5.398 4.740 -0.001 0.000 0.298 84 N C -0.647 174.811 175.510 -0.086 0.000 1.114 84 N CA -0.394 52.597 53.050 -0.099 0.000 0.776 84 N CB 3.046 41.436 38.487 -0.163 0.000 1.501 84 N HN 0.748 nan 8.380 nan 0.000 0.474 85 V N -1.276 118.578 119.914 -0.100 0.000 3.653 85 V HA 0.647 4.766 4.120 -0.001 0.000 0.281 85 V C -0.249 175.597 176.094 -0.415 0.000 1.132 85 V CA -0.468 61.714 62.300 -0.196 0.000 0.915 85 V CB 0.104 31.922 31.823 -0.009 0.000 1.241 85 V HN 0.407 nan 8.190 nan 0.000 0.441 86 F N 2.133 122.090 119.950 0.012 0.000 2.361 86 F HA 0.596 5.122 4.527 -0.001 0.000 0.364 86 F C -1.736 174.056 175.800 -0.014 0.000 1.120 86 F CA -1.893 56.103 58.000 -0.007 0.000 1.102 86 F CB 0.630 39.621 39.000 -0.014 0.000 1.183 86 F HN 0.416 nan 8.300 nan 0.000 0.476 87 P HA 0.277 nan 4.420 nan 0.000 0.272 87 P C -0.728 176.604 177.300 0.055 0.000 1.230 87 P CA -0.461 62.674 63.100 0.059 0.000 0.788 87 P CB 1.131 32.844 31.700 0.022 0.000 0.949 88 R N -0.040 120.467 120.500 0.012 0.000 2.711 88 R HA 0.484 4.823 4.340 -0.001 0.000 0.284 88 R C -0.415 175.848 176.300 -0.061 0.000 0.968 88 R CA -0.629 55.459 56.100 -0.021 0.000 0.924 88 R CB 1.778 32.064 30.300 -0.023 0.000 1.162 88 R HN 0.417 nan 8.270 nan 0.000 0.465 89 T N 3.526 118.018 114.554 -0.103 0.000 2.733 89 T HA 0.289 4.639 4.350 -0.001 0.000 0.294 89 T C 1.080 175.675 174.700 -0.175 0.000 0.956 89 T CA -0.345 61.658 62.100 -0.161 0.000 0.987 89 T CB 0.657 69.380 68.868 -0.242 0.000 0.920 89 T HN 0.394 nan 8.240 nan 0.000 0.470 90 L N 2.017 123.146 121.223 -0.156 0.000 2.781 90 L HA 0.364 4.703 4.340 -0.001 0.000 0.245 90 L C 0.849 177.625 176.870 -0.157 0.000 1.118 90 L CA -0.150 54.608 54.840 -0.137 0.000 0.918 90 L CB 0.194 42.190 42.059 -0.105 0.000 1.246 90 L HN 0.525 nan 8.230 nan 0.000 0.526 91 K N -0.724 119.571 120.400 -0.175 0.000 2.542 91 K HA 0.184 4.503 4.320 -0.001 0.000 0.259 91 K C -1.935 174.663 176.600 -0.003 0.000 0.932 91 K CA -0.636 55.589 56.287 -0.104 0.000 0.820 91 K CB 1.021 33.308 32.500 -0.354 0.000 1.345 91 K HN -0.178 nan 8.250 nan 0.000 0.432 92 W N 2.125 123.590 121.300 0.275 0.000 2.417 92 W HA 0.039 4.699 4.660 -0.001 0.000 0.332 92 W C 1.072 177.688 176.519 0.161 0.000 1.413 92 W CA 0.223 57.678 57.345 0.185 0.000 1.299 92 W CB 0.474 30.018 29.460 0.141 0.000 1.304 92 W HN 0.652 nan 8.180 nan 0.000 0.565 93 S N 1.996 117.845 115.700 0.250 0.000 2.547 93 S HA -0.109 4.360 4.470 -0.001 0.000 0.235 93 S C 0.423 175.119 174.600 0.160 0.000 0.980 93 S CA 0.718 59.009 58.200 0.153 0.000 0.941 93 S CB -0.493 62.759 63.200 0.087 0.000 0.763 93 S HN 0.523 nan 8.310 nan 0.000 0.532 94 K N -0.688 119.835 120.400 0.205 0.000 2.433 94 K HA 0.543 4.862 4.320 -0.001 0.000 0.252 94 K C -0.143 176.490 176.600 0.055 0.000 1.015 94 K CA -0.962 55.390 56.287 0.109 0.000 0.860 94 K CB 0.843 33.385 32.500 0.070 0.000 1.359 94 K HN -0.202 nan 8.250 nan 0.000 0.452 95 M N 0.163 119.741 119.600 -0.036 0.000 2.331 95 M HA 0.155 4.634 4.480 -0.001 0.000 0.266 95 M C -0.256 175.896 176.300 -0.247 0.000 1.055 95 M CA 0.088 55.304 55.300 -0.141 0.000 1.048 95 M CB -0.557 31.990 32.600 -0.088 0.000 1.460 95 M HN 0.563 nan 8.290 nan 0.000 0.519 96 N N 1.993 120.578 118.700 -0.192 0.000 3.322 96 N HA 0.344 5.084 4.740 -0.001 0.000 0.290 96 N C -0.693 174.659 175.510 -0.264 0.000 1.297 96 N CA 0.089 53.007 53.050 -0.221 0.000 1.167 96 N CB -0.024 38.380 38.487 -0.139 0.000 1.434 96 N HN 0.272 nan 8.380 nan 0.000 0.526 97 L N 0.386 121.360 121.223 -0.415 0.000 2.439 97 L HA 0.251 4.590 4.340 -0.001 0.000 0.269 97 L C 1.109 177.810 176.870 -0.281 0.000 1.179 97 L CA -0.123 54.464 54.840 -0.422 0.000 0.828 97 L CB 0.527 42.222 42.059 -0.606 0.000 1.106 97 L HN 0.298 nan 8.230 nan 0.000 0.467 98 T N -0.606 113.801 114.554 -0.245 0.000 2.940 98 T HA 0.658 5.008 4.350 -0.001 0.000 0.288 98 T C -0.753 173.850 174.700 -0.162 0.000 1.033 98 T CA -0.656 61.318 62.100 -0.210 0.000 1.033 98 T CB 1.787 70.536 68.868 -0.199 0.000 1.079 98 T HN 0.498 nan 8.240 nan 0.000 0.496 99 Y N -0.818 119.301 120.300 -0.303 0.000 2.615 99 Y HA 0.826 5.375 4.550 -0.001 0.000 0.341 99 Y C -0.817 174.974 175.900 -0.182 0.000 1.089 99 Y CA -1.544 56.390 58.100 -0.276 0.000 1.049 99 Y CB 1.789 39.999 38.460 -0.416 0.000 1.296 99 Y HN 0.963 nan 8.280 nan 0.000 0.470 100 R N 2.774 123.283 120.500 0.014 0.000 2.564 100 R HA 0.593 4.932 4.340 -0.001 0.000 0.284 100 R C -1.983 174.362 176.300 0.075 0.000 1.031 100 R CA -0.781 55.301 56.100 -0.030 0.000 0.904 100 R CB 1.531 31.812 30.300 -0.032 0.000 1.199 100 R HN 0.936 nan 8.270 nan 0.000 0.443 101 I N 5.555 126.178 120.570 0.088 0.000 2.291 101 I HA 0.101 4.271 4.170 -0.001 0.000 0.292 101 I C 1.268 177.417 176.117 0.053 0.000 1.064 101 I CA -0.425 60.891 61.300 0.028 0.000 1.269 101 I CB 1.535 39.536 38.000 0.001 0.000 1.418 101 I HN 0.478 nan 8.210 nan 0.000 0.485 102 V N 5.275 125.226 119.914 0.063 0.000 2.453 102 V HA -0.125 3.994 4.120 -0.001 0.000 0.247 102 V C 0.550 176.738 176.094 0.156 0.000 1.048 102 V CA 1.392 63.756 62.300 0.107 0.000 1.049 102 V CB -1.135 30.746 31.823 0.097 0.000 0.672 102 V HN 1.009 nan 8.190 nan 0.000 0.457 103 N N -2.343 116.451 118.700 0.156 0.000 3.020 103 N HA 0.374 5.113 4.740 -0.001 0.000 0.248 103 N C -1.573 174.054 175.510 0.195 0.000 1.480 103 N CA -0.891 52.308 53.050 0.249 0.000 0.874 103 N CB 1.113 39.737 38.487 0.229 0.000 1.433 103 N HN -0.002 nan 8.380 nan 0.000 0.530 104 Y N -1.238 119.087 120.300 0.041 0.000 2.524 104 Y HA 0.603 5.153 4.550 -0.001 0.000 0.344 104 Y C 0.758 176.368 175.900 -0.483 0.000 1.012 104 Y CA -0.799 57.170 58.100 -0.218 0.000 1.068 104 Y CB 2.152 40.383 38.460 -0.381 0.000 1.249 104 Y HN 0.632 nan 8.280 nan 0.000 0.468 105 T N 2.689 116.696 114.554 -0.911 0.000 2.913 105 T HA 0.165 4.515 4.350 -0.001 0.000 0.297 105 T C -1.756 172.813 174.700 -0.218 0.000 1.029 105 T CA -1.521 60.159 62.100 -0.701 0.000 1.104 105 T CB 0.659 68.974 68.868 -0.922 0.000 0.964 105 T HN 0.433 nan 8.240 nan 0.000 0.532 106 P HA 0.024 nan 4.420 nan 0.000 0.222 106 P C 0.643 177.934 177.300 -0.014 0.000 1.147 106 P CA 0.631 63.718 63.100 -0.021 0.000 0.790 106 P CB 0.173 31.874 31.700 0.001 0.000 0.780 107 D N -1.486 118.904 120.400 -0.017 0.000 2.347 107 D HA 0.078 4.718 4.640 -0.001 0.000 0.213 107 D C 0.895 177.201 176.300 0.010 0.000 0.985 107 D CA 0.936 54.943 54.000 0.013 0.000 0.879 107 D CB 0.113 40.951 40.800 0.064 0.000 0.919 107 D HN 0.263 nan 8.370 nan 0.000 0.526 108 M N -0.897 118.700 119.600 -0.005 0.000 2.622 108 M HA 0.164 4.643 4.480 -0.001 0.000 0.276 108 M C -0.378 175.945 176.300 0.038 0.000 1.265 108 M CA -0.752 54.552 55.300 0.007 0.000 0.850 108 M CB 2.615 35.209 32.600 -0.011 0.000 1.720 108 M HN -0.271 nan 8.290 nan 0.000 0.465 109 T N -2.921 111.664 114.554 0.051 0.000 2.868 109 T HA 0.226 4.575 4.350 -0.001 0.000 0.292 109 T C 0.790 175.597 174.700 0.179 0.000 1.028 109 T CA -0.112 62.044 62.100 0.093 0.000 1.059 109 T CB 0.530 69.419 68.868 0.035 0.000 0.991 109 T HN 0.640 nan 8.240 nan 0.000 0.531 110 H N 0.874 119.907 119.070 -0.061 0.000 2.321 110 H HA -0.078 4.478 4.556 -0.001 0.000 0.295 110 H C 2.633 178.034 175.328 0.123 0.000 1.102 110 H CA 2.102 58.113 56.048 -0.061 0.000 1.266 110 H CB -0.822 28.737 29.762 -0.339 0.000 1.363 110 H HN 0.725 nan 8.280 nan 0.000 0.492 111 S N -0.088 115.722 115.700 0.183 0.000 2.368 111 S HA -0.193 4.276 4.470 -0.001 0.000 0.225 111 S C 2.049 176.705 174.600 0.093 0.000 1.030 111 S CA 1.560 59.836 58.200 0.127 0.000 0.999 111 S CB -0.084 63.157 63.200 0.067 0.000 0.844 111 S HN 0.514 nan 8.310 nan 0.000 0.459 112 E N -0.129 120.109 120.200 0.063 0.000 2.051 112 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 112 E C 2.131 178.708 176.600 -0.037 0.000 0.991 112 E CA 1.496 57.904 56.400 0.014 0.000 0.799 112 E CB -0.170 29.534 29.700 0.007 0.000 0.748 112 E HN 0.383 nan 8.360 nan 0.000 0.449 113 V N 1.152 121.050 119.914 -0.027 0.000 2.295 113 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 113 V C 1.979 177.940 176.094 -0.221 0.000 1.049 113 V CA 2.088 64.263 62.300 -0.209 0.000 1.024 113 V CB -0.488 31.294 31.823 -0.069 0.000 0.648 113 V HN 0.250 nan 8.190 nan 0.000 0.447 114 E N -0.086 120.184 120.200 0.117 0.000 2.077 114 E HA -0.269 4.081 4.350 -0.001 0.000 0.193 114 E C 2.283 178.986 176.600 0.171 0.000 0.989 114 E CA 1.478 58.027 56.400 0.248 0.000 0.800 114 E CB -0.194 29.694 29.700 0.314 0.000 0.746 114 E HN 0.523 nan 8.360 nan 0.000 0.452 115 K N 0.537 120.986 120.400 0.083 0.000 2.097 115 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 115 K C 2.078 178.680 176.600 0.003 0.000 1.049 115 K CA 1.144 57.459 56.287 0.047 0.000 0.933 115 K CB -0.073 32.435 32.500 0.013 0.000 0.717 115 K HN 0.108 nan 8.250 nan 0.000 0.442 116 A N 0.576 123.347 122.820 -0.082 0.000 1.873 116 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 116 A C 1.981 179.559 177.584 -0.010 0.000 1.186 116 A CA 1.253 53.227 52.037 -0.105 0.000 0.616 116 A CB -0.848 17.989 19.000 -0.272 0.000 0.823 116 A HN 0.380 nan 8.150 nan 0.000 0.442 117 F N -0.141 119.826 119.950 0.028 0.000 2.102 117 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 117 F C 2.410 178.264 175.800 0.090 0.000 1.105 117 F CA 1.499 59.509 58.000 0.016 0.000 1.239 117 F CB -0.102 38.937 39.000 0.064 0.000 0.991 117 F HN 0.167 nan 8.300 nan 0.000 0.474 118 K N 1.050 121.665 120.400 0.358 0.000 2.063 118 K HA -0.252 4.067 4.320 -0.001 0.000 0.208 118 K C 2.108 178.850 176.600 0.236 0.000 1.048 118 K CA 1.602 58.085 56.287 0.326 0.000 0.928 118 K CB -0.131 32.527 32.500 0.263 0.000 0.713 118 K HN 0.095 nan 8.250 nan 0.000 0.442 119 K N -0.361 120.128 120.400 0.148 0.000 2.103 119 K HA -0.038 4.282 4.320 -0.001 0.000 0.204 119 K C 1.936 178.664 176.600 0.212 0.000 1.052 119 K CA 0.918 57.251 56.287 0.075 0.000 0.945 119 K CB -0.075 32.304 32.500 -0.201 0.000 0.722 119 K HN 0.224 nan 8.250 nan 0.000 0.443 120 A N 0.432 123.413 122.820 0.269 0.000 1.933 120 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 120 A C 1.854 179.485 177.584 0.078 0.000 1.175 120 A CA 1.230 53.329 52.037 0.103 0.000 0.628 120 A CB -0.696 18.272 19.000 -0.053 0.000 0.814 120 A HN 0.352 nan 8.150 nan 0.000 0.444 121 F N -0.479 119.547 119.950 0.126 0.000 2.234 121 F HA -0.023 4.504 4.527 -0.001 0.000 0.296 121 F C 2.324 178.206 175.800 0.136 0.000 1.089 121 F CA 1.400 59.327 58.000 -0.123 0.000 1.343 121 F CB 0.009 38.691 39.000 -0.531 0.000 1.040 121 F HN 0.107 nan 8.300 nan 0.000 0.498 122 K N 0.574 121.154 120.400 0.301 0.000 2.097 122 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 122 K C 2.045 178.753 176.600 0.180 0.000 1.049 122 K CA 1.068 57.497 56.287 0.237 0.000 0.933 122 K CB -0.317 32.278 32.500 0.158 0.000 0.717 122 K HN 0.050 nan 8.250 nan 0.000 0.442 123 V N 0.325 120.292 119.914 0.089 0.000 2.231 123 V HA -0.300 3.819 4.120 -0.001 0.000 0.250 123 V C 1.829 177.898 176.094 -0.043 0.000 1.058 123 V CA 2.373 64.637 62.300 -0.060 0.000 1.022 123 V CB -0.519 31.115 31.823 -0.316 0.000 0.640 123 V HN 0.491 nan 8.190 nan 0.000 0.445 124 W N 0.056 121.493 121.300 0.229 0.000 2.418 124 W HA -0.085 4.574 4.660 -0.001 0.000 0.292 124 W C 2.736 179.402 176.519 0.245 0.000 1.213 124 W CA 0.992 58.482 57.345 0.240 0.000 1.283 124 W CB -0.585 29.035 29.460 0.267 0.000 1.119 124 W HN 0.345 nan 8.180 nan 0.000 0.542 125 S N -0.894 115.109 115.700 0.506 0.000 2.562 125 S HA -0.072 4.398 4.470 -0.001 0.000 0.221 125 S C 1.169 175.891 174.600 0.204 0.000 0.975 125 S CA 0.937 59.339 58.200 0.337 0.000 0.918 125 S CB -0.236 63.195 63.200 0.384 0.000 0.772 125 S HN 0.044 nan 8.310 nan 0.000 0.531 126 D N 1.950 122.469 120.400 0.198 0.000 2.162 126 D HA 0.008 4.647 4.640 -0.001 0.000 0.203 126 D C 1.750 178.128 176.300 0.130 0.000 0.967 126 D CA 1.326 55.408 54.000 0.137 0.000 0.840 126 D CB 0.140 41.010 40.800 0.117 0.000 0.972 126 D HN 0.527 nan 8.370 nan 0.000 0.482 127 V N -1.357 118.657 119.914 0.166 0.000 3.342 127 V HA 0.345 4.464 4.120 -0.001 0.000 0.322 127 V C 0.350 176.556 176.094 0.187 0.000 1.370 127 V CA 0.167 62.565 62.300 0.164 0.000 1.170 127 V CB -0.532 31.395 31.823 0.173 0.000 1.101 127 V HN 0.082 nan 8.190 nan 0.000 0.442 128 T N -3.878 110.780 114.554 0.173 0.000 2.792 128 T HA 0.547 4.897 4.350 -0.001 0.000 0.303 128 T C -2.672 172.079 174.700 0.086 0.000 1.310 128 T CA -0.798 61.396 62.100 0.157 0.000 1.007 128 T CB 1.713 70.687 68.868 0.177 0.000 1.335 128 T HN -0.017 nan 8.240 nan 0.000 0.504 129 P HA 0.218 nan 4.420 nan 0.000 0.245 129 P C 0.503 177.756 177.300 -0.080 0.000 1.212 129 P CA -0.133 62.975 63.100 0.013 0.000 0.774 129 P CB -0.028 31.697 31.700 0.042 0.000 0.999 130 L N 0.573 121.700 121.223 -0.160 0.000 2.506 130 L HA 0.088 4.427 4.340 -0.001 0.000 0.281 130 L C 0.975 177.578 176.870 -0.445 0.000 1.228 130 L CA 0.660 55.261 54.840 -0.398 0.000 0.850 130 L CB -0.157 41.583 42.059 -0.533 0.000 1.110 130 L HN 0.048 nan 8.230 nan 0.000 0.496 131 N N 1.514 119.795 118.700 -0.699 0.000 2.264 131 N HA 0.477 5.216 4.740 -0.001 0.000 0.288 131 N C -1.730 173.270 175.510 -0.850 0.000 1.094 131 N CA -0.457 52.268 53.050 -0.541 0.000 0.817 131 N CB 2.009 40.323 38.487 -0.287 0.000 1.604 131 N HN 0.185 nan 8.380 nan 0.000 0.473 132 F N 0.573 120.422 119.950 -0.169 0.000 2.507 132 F HA 0.357 4.884 4.527 -0.001 0.000 0.328 132 F C 0.158 175.850 175.800 -0.181 0.000 1.136 132 F CA -0.435 57.401 58.000 -0.273 0.000 0.930 132 F CB 2.007 40.693 39.000 -0.524 0.000 1.166 132 F HN 0.084 nan 8.300 nan 0.000 0.436 133 T N 2.478 116.979 114.554 -0.088 0.000 2.807 133 T HA 0.462 4.811 4.350 -0.001 0.000 0.279 133 T C -0.400 174.019 174.700 -0.468 0.000 0.993 133 T CA -0.825 61.156 62.100 -0.198 0.000 0.970 133 T CB 1.659 70.419 68.868 -0.179 0.000 0.950 133 T HN 0.545 nan 8.240 nan 0.000 0.441 134 R N 3.156 123.278 120.500 -0.630 0.000 2.254 134 R HA 0.549 4.889 4.340 -0.001 0.000 0.318 134 R C -0.996 174.914 176.300 -0.649 0.000 1.031 134 R CA -0.561 54.933 56.100 -1.010 0.000 0.905 134 R CB 0.280 29.999 30.300 -0.969 0.000 1.050 134 R HN 0.592 nan 8.270 nan 0.000 0.456 135 L N 4.474 125.353 121.223 -0.574 0.000 2.317 135 L HA 0.338 4.678 4.340 -0.001 0.000 0.281 135 L C 0.940 177.599 176.870 -0.352 0.000 1.024 135 L CA -0.977 53.634 54.840 -0.382 0.000 0.810 135 L CB 1.838 43.764 42.059 -0.223 0.000 1.240 135 L HN 0.750 nan 8.230 nan 0.000 0.427 136 H N -0.156 118.880 119.070 -0.056 0.000 2.497 136 H HA 0.194 4.750 4.556 -0.001 0.000 0.282 136 H C -0.395 174.940 175.328 0.012 0.000 1.003 136 H CA 0.500 56.548 56.048 0.000 0.000 1.307 136 H CB 0.685 30.458 29.762 0.019 0.000 1.437 136 H HN 0.563 nan 8.280 nan 0.000 0.544 137 D N -0.940 119.516 120.400 0.093 0.000 2.523 137 D HA 0.430 5.070 4.640 -0.001 0.000 0.236 137 D C 0.857 177.165 176.300 0.014 0.000 1.094 137 D CA 0.375 54.410 54.000 0.058 0.000 0.942 137 D CB 2.817 43.653 40.800 0.059 0.000 1.447 137 D HN 0.360 nan 8.370 nan 0.000 0.479 138 G N -0.059 108.749 108.800 0.013 0.000 2.725 138 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.220 138 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.220 138 G C -0.549 174.342 174.900 -0.014 0.000 1.357 138 G CA -0.672 44.426 45.100 -0.003 0.000 0.866 138 G HN 0.507 nan 8.290 nan 0.000 0.548 139 I N 1.512 122.069 120.570 -0.021 0.000 2.342 139 I HA 0.559 4.728 4.170 -0.001 0.000 0.291 139 I C 0.938 177.033 176.117 -0.036 0.000 1.010 139 I CA -0.006 61.279 61.300 -0.026 0.000 1.308 139 I CB 1.065 39.051 38.000 -0.024 0.000 1.400 139 I HN 0.982 nan 8.210 nan 0.000 0.488 140 A N 4.930 127.727 122.820 -0.039 0.000 2.346 140 A HA 0.410 4.729 4.320 -0.001 0.000 0.313 140 A C 0.529 178.089 177.584 -0.039 0.000 1.140 140 A CA -0.634 51.366 52.037 -0.061 0.000 0.826 140 A CB 0.994 19.939 19.000 -0.092 0.000 1.332 140 A HN 0.735 nan 8.150 nan 0.000 0.457 141 D N 0.008 120.358 120.400 -0.084 0.000 2.097 141 D HA -0.074 4.566 4.640 -0.001 0.000 0.195 141 D C 0.269 176.548 176.300 -0.035 0.000 0.989 141 D CA 1.752 55.699 54.000 -0.089 0.000 0.827 141 D CB -0.010 40.531 40.800 -0.432 0.000 0.966 141 D HN 0.483 nan 8.370 nan 0.000 0.456 142 I N 1.992 122.511 120.570 -0.085 0.000 2.371 142 I HA 0.116 4.285 4.170 -0.001 0.000 0.282 142 I C -0.174 175.969 176.117 0.043 0.000 1.031 142 I CA -0.383 60.912 61.300 -0.008 0.000 1.180 142 I CB 1.076 39.019 38.000 -0.095 0.000 1.336 142 I HN -0.285 nan 8.210 nan 0.000 0.467 143 M N 7.149 126.794 119.600 0.075 0.000 2.105 143 M HA 0.430 4.910 4.480 -0.001 0.000 0.350 143 M C -0.350 176.021 176.300 0.119 0.000 1.308 143 M CA -0.174 55.177 55.300 0.086 0.000 1.108 143 M CB 0.830 33.480 32.600 0.084 0.000 1.622 143 M HN 0.382 nan 8.290 nan 0.000 0.468 144 I N 3.000 123.609 120.570 0.065 0.000 2.359 144 I HA 0.425 4.594 4.170 -0.001 0.000 0.294 144 I C 0.313 176.448 176.117 0.030 0.000 0.987 144 I CA -0.100 61.202 61.300 0.003 0.000 1.225 144 I CB 1.558 39.385 38.000 -0.289 0.000 1.366 144 I HN 0.778 nan 8.210 nan 0.000 0.466 145 S N 4.844 120.583 115.700 0.065 0.000 2.570 145 S HA 0.678 5.148 4.470 -0.001 0.000 0.270 145 S C -1.149 173.401 174.600 -0.084 0.000 1.149 145 S CA -0.851 57.382 58.200 0.055 0.000 0.837 145 S CB 1.405 64.663 63.200 0.098 0.000 1.124 145 S HN 0.271 nan 8.310 nan 0.000 0.465 146 F N 0.683 120.694 119.950 0.102 0.000 2.444 146 F HA 0.789 5.315 4.527 -0.001 0.000 0.342 146 F C 0.934 176.769 175.800 0.059 0.000 1.121 146 F CA 0.052 58.105 58.000 0.088 0.000 0.997 146 F CB 2.267 41.301 39.000 0.056 0.000 1.130 146 F HN 1.080 nan 8.300 nan 0.000 0.454 147 G N 2.765 111.669 108.800 0.173 0.000 2.694 147 G HA2 0.740 4.700 3.960 -0.001 0.000 0.290 147 G HA3 0.740 4.700 3.960 -0.001 0.000 0.290 147 G C -1.593 173.416 174.900 0.182 0.000 1.386 147 G CA -0.907 44.273 45.100 0.134 0.000 0.872 147 G HN 0.726 nan 8.290 nan 0.000 0.475 148 I N -2.514 118.192 120.570 0.226 0.000 2.740 148 I HA 0.716 4.885 4.170 -0.001 0.000 0.303 148 I C 0.328 176.648 176.117 0.339 0.000 1.044 148 I CA -1.024 60.432 61.300 0.261 0.000 1.064 148 I CB 2.185 40.287 38.000 0.169 0.000 1.249 148 I HN 0.526 nan 8.210 nan 0.000 0.433 149 K N 1.465 122.084 120.400 0.364 0.000 1.939 149 K HA -0.252 4.067 4.320 -0.001 0.000 0.165 149 K C 0.086 176.865 176.600 0.299 0.000 1.508 149 K CA 1.228 57.686 56.287 0.286 0.000 0.525 149 K CB -1.187 31.417 32.500 0.172 0.000 0.615 149 K HN 0.898 nan 8.250 nan 0.000 0.888 150 E N 3.305 123.583 120.200 0.131 0.000 2.265 150 E HA 0.011 4.360 4.350 -0.001 0.000 0.272 150 E C 0.484 177.092 176.600 0.013 0.000 1.067 150 E CA 0.491 56.877 56.400 -0.022 0.000 0.900 150 E CB -0.116 29.545 29.700 -0.066 0.000 1.017 150 E HN 0.567 nan 8.360 nan 0.000 0.431 151 H N 2.782 121.815 119.070 -0.060 0.000 2.665 151 H HA 0.331 4.886 4.556 -0.001 0.000 0.248 151 H C 0.716 175.998 175.328 -0.076 0.000 1.175 151 H CA 0.035 56.061 56.048 -0.036 0.000 0.952 151 H CB 0.117 29.893 29.762 0.022 0.000 1.883 151 H HN 0.577 nan 8.280 nan 0.000 0.623 152 G N 2.493 111.098 108.800 -0.325 0.000 2.134 152 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.209 152 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.209 152 G C 0.060 174.825 174.900 -0.225 0.000 0.993 152 G CA 0.370 45.317 45.100 -0.254 0.000 0.669 152 G HN 0.593 nan 8.290 nan 0.000 0.519 153 D N -1.809 118.380 120.400 -0.351 0.000 2.525 153 D HA 0.321 4.960 4.640 -0.001 0.000 0.231 153 D C 1.093 177.387 176.300 -0.009 0.000 1.216 153 D CA -0.251 53.669 54.000 -0.132 0.000 0.813 153 D CB -0.363 40.528 40.800 0.152 0.000 1.108 153 D HN 0.617 nan 8.370 nan 0.000 0.524 154 F N -0.559 119.305 119.950 -0.143 0.000 2.914 154 F HA -0.241 4.285 4.527 -0.001 0.000 0.304 154 F C -0.657 174.918 175.800 -0.375 0.000 0.712 154 F CA 0.272 58.136 58.000 -0.226 0.000 1.211 154 F CB -2.457 36.399 39.000 -0.241 0.000 1.515 154 F HN 0.107 nan 8.300 nan 0.000 0.350 155 Y N 1.550 121.774 120.300 -0.127 0.000 2.854 155 Y HA 0.413 4.963 4.550 -0.001 0.000 0.330 155 Y C -1.942 173.851 175.900 -0.179 0.000 1.037 155 Y CA -2.645 55.357 58.100 -0.164 0.000 1.263 155 Y CB 0.383 38.631 38.460 -0.353 0.000 1.120 155 Y HN -0.181 nan 8.280 nan 0.000 0.532 156 P HA 0.113 nan 4.420 nan 0.000 0.277 156 P C -0.446 176.897 177.300 0.072 0.000 1.240 156 P CA -0.159 62.929 63.100 -0.019 0.000 0.798 156 P CB 1.153 32.865 31.700 0.020 0.000 0.979 157 F N 1.009 121.152 119.950 0.322 0.000 2.352 157 F HA 0.209 4.735 4.527 -0.001 0.000 0.304 157 F C 1.480 177.355 175.800 0.126 0.000 1.215 157 F CA 0.285 58.401 58.000 0.194 0.000 1.121 157 F CB 0.016 39.088 39.000 0.119 0.000 1.329 157 F HN 0.309 nan 8.300 nan 0.000 0.528 158 D N -1.505 119.089 120.400 0.323 0.000 2.673 158 D HA 0.382 5.022 4.640 -0.001 0.000 0.278 158 D C 0.536 176.903 176.300 0.112 0.000 1.393 158 D CA 0.185 54.291 54.000 0.176 0.000 0.805 158 D CB 0.008 40.896 40.800 0.145 0.000 1.110 158 D HN 0.792 nan 8.370 nan 0.000 0.476 159 G N 0.943 109.808 108.800 0.108 0.000 2.698 159 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.233 159 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.233 159 G C -2.585 172.319 174.900 0.007 0.000 1.352 159 G CA -0.752 44.380 45.100 0.054 0.000 0.879 159 G HN 0.265 nan 8.290 nan 0.000 0.567 160 P HA 0.376 nan 4.420 nan 0.000 0.267 160 P C 0.626 177.912 177.300 -0.024 0.000 1.200 160 P CA 1.267 64.345 63.100 -0.036 0.000 0.772 160 P CB 0.581 32.266 31.700 -0.025 0.000 0.855 161 S N 0.447 116.128 115.700 -0.032 0.000 3.585 161 S HA 0.017 4.487 4.470 -0.001 0.000 0.638 161 S C 0.886 175.453 174.600 -0.055 0.000 2.340 161 S CA 0.849 59.042 58.200 -0.013 0.000 2.517 161 S CB -1.916 61.304 63.200 0.033 0.000 0.329 161 S HN 1.191 nan 8.310 nan 0.000 1.795 162 G N 0.330 109.112 108.800 -0.030 0.000 2.531 162 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.274 162 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.274 162 G C -0.221 174.660 174.900 -0.031 0.000 1.159 162 G CA 0.094 45.190 45.100 -0.007 0.000 0.969 162 G HN 1.447 nan 8.290 nan 0.000 0.554 163 L N 1.556 122.805 121.223 0.044 0.000 2.513 163 L HA 0.300 4.640 4.340 -0.001 0.000 0.272 163 L C 1.720 178.559 176.870 -0.051 0.000 1.187 163 L CA -0.112 54.785 54.840 0.096 0.000 0.895 163 L CB 0.506 42.751 42.059 0.310 0.000 1.147 163 L HN 0.496 nan 8.230 nan 0.000 0.483 164 L N 3.232 124.386 121.223 -0.113 0.000 2.425 164 L HA 0.454 4.793 4.340 -0.001 0.000 0.215 164 L C 0.723 177.520 176.870 -0.122 0.000 1.065 164 L CA 0.250 54.945 54.840 -0.243 0.000 0.842 164 L CB 0.095 41.935 42.059 -0.364 0.000 1.033 164 L HN 0.792 nan 8.230 nan 0.000 0.474 165 A N -0.814 121.961 122.820 -0.075 0.000 2.540 165 A HA 0.630 4.950 4.320 -0.001 0.000 0.291 165 A C -1.626 175.945 177.584 -0.023 0.000 1.083 165 A CA -0.541 51.371 52.037 -0.209 0.000 0.650 165 A CB 1.047 19.790 19.000 -0.428 0.000 1.292 165 A HN 0.309 nan 8.150 nan 0.000 0.435 166 H N -1.487 117.542 119.070 -0.068 0.000 3.064 166 H HA 0.823 5.379 4.556 -0.001 0.000 0.352 166 H C -0.768 174.291 175.328 -0.448 0.000 1.260 166 H CA -0.456 55.450 56.048 -0.236 0.000 1.160 166 H CB 1.391 30.978 29.762 -0.291 0.000 1.879 166 H HN 1.601 nan 8.280 nan 0.000 0.544 167 A N 1.735 124.387 122.820 -0.280 0.000 2.479 167 A HA 0.678 4.998 4.320 -0.001 0.000 0.296 167 A C -1.742 175.550 177.584 -0.487 0.000 1.121 167 A CA -0.786 51.067 52.037 -0.307 0.000 0.743 167 A CB 1.570 20.527 19.000 -0.070 0.000 1.323 167 A HN 0.427 nan 8.150 nan 0.000 0.415 168 F N 0.720 120.607 119.950 -0.105 0.000 2.422 168 F HA 0.537 5.063 4.527 -0.001 0.000 0.333 168 F C -1.988 173.783 175.800 -0.048 0.000 1.095 168 F CA -1.948 55.976 58.000 -0.127 0.000 1.038 168 F CB 1.532 40.475 39.000 -0.096 0.000 1.156 168 F HN 0.290 nan 8.300 nan 0.000 0.483 169 P HA 0.089 nan 4.420 nan 0.000 0.271 169 P C -2.566 174.708 177.300 -0.044 0.000 1.244 169 P CA -0.872 62.232 63.100 0.007 0.000 0.793 169 P CB -0.143 31.519 31.700 -0.064 0.000 0.984 170 P HA 0.236 nan 4.420 nan 0.000 0.267 170 P C 0.349 177.218 177.300 -0.718 0.000 1.201 170 P CA 1.027 63.629 63.100 -0.830 0.000 0.775 170 P CB 0.093 31.174 31.700 -1.030 0.000 0.854 171 G N 1.338 109.537 108.800 -1.001 0.000 2.339 171 G HA2 0.196 4.155 3.960 -0.001 0.000 0.275 171 G HA3 0.196 4.155 3.960 -0.001 0.000 0.275 171 G C -3.222 171.569 174.900 -0.182 0.000 1.323 171 G CA -0.736 44.092 45.100 -0.453 0.000 0.927 171 G HN 0.461 nan 8.290 nan 0.000 0.486 172 P HA 0.321 nan 4.420 nan 0.000 0.279 172 P C 0.435 177.744 177.300 0.015 0.000 1.252 172 P CA 0.226 63.330 63.100 0.007 0.000 0.811 172 P CB 1.080 32.778 31.700 -0.003 0.000 1.035 173 N N 0.190 118.899 118.700 0.016 0.000 2.065 173 N HA -0.313 4.426 4.740 -0.001 0.000 0.169 173 N C 1.161 176.624 175.510 -0.077 0.000 0.608 173 N CA 1.795 54.823 53.050 -0.038 0.000 1.363 173 N CB -1.910 36.574 38.487 -0.004 0.000 1.390 173 N HN 0.511 nan 8.380 nan 0.000 0.417 174 Y N 2.379 122.592 120.300 -0.146 0.000 2.561 174 Y HA 0.224 4.774 4.550 -0.001 0.000 0.291 174 Y C 1.885 177.639 175.900 -0.243 0.000 1.141 174 Y CA 0.800 58.720 58.100 -0.300 0.000 1.303 174 Y CB -0.279 37.800 38.460 -0.636 0.000 1.015 174 Y HN 0.447 nan 8.280 nan 0.000 0.547 175 G N -0.388 108.436 108.800 0.041 0.000 2.313 175 G HA2 0.355 4.314 3.960 -0.001 0.000 0.250 175 G HA3 0.355 4.314 3.960 -0.001 0.000 0.250 175 G C 1.089 176.187 174.900 0.329 0.000 1.281 175 G CA 0.404 45.564 45.100 0.100 0.000 0.917 175 G HN 0.571 nan 8.290 nan 0.000 0.501 176 G N 2.474 111.521 108.800 0.411 0.000 2.268 176 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.240 176 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.240 176 G C 0.307 175.407 174.900 0.333 0.000 1.010 176 G CA 0.270 45.705 45.100 0.559 0.000 0.618 176 G HN 0.787 nan 8.290 nan 0.000 0.516 177 D N 1.354 121.936 120.400 0.303 0.000 2.449 177 D HA 0.525 5.164 4.640 -0.001 0.000 0.236 177 D C 0.556 176.916 176.300 0.100 0.000 1.149 177 D CA 1.329 55.457 54.000 0.213 0.000 0.878 177 D CB 1.146 42.089 40.800 0.238 0.000 1.198 177 D HN 1.043 nan 8.370 nan 0.000 0.446 178 A N 2.296 125.110 122.820 -0.011 0.000 2.359 178 A HA 0.522 4.842 4.320 -0.001 0.000 0.303 178 A C -1.132 176.309 177.584 -0.238 0.000 1.066 178 A CA -0.683 51.236 52.037 -0.196 0.000 0.730 178 A CB 0.824 19.794 19.000 -0.051 0.000 1.211 178 A HN 0.674 nan 8.150 nan 0.000 0.439 179 H N 0.779 119.646 119.070 -0.339 0.000 2.529 179 H HA 0.572 5.127 4.556 -0.001 0.000 0.348 179 H C -1.531 173.424 175.328 -0.621 0.000 1.079 179 H CA -0.502 55.372 56.048 -0.291 0.000 1.198 179 H CB 1.836 31.591 29.762 -0.012 0.000 1.521 179 H HN 0.569 nan 8.280 nan 0.000 0.514 180 F N 1.008 120.764 119.950 -0.322 0.000 2.458 180 F HA 0.101 4.628 4.527 -0.001 0.000 0.336 180 F C 0.471 176.011 175.800 -0.433 0.000 1.114 180 F CA -0.987 56.720 58.000 -0.487 0.000 0.987 180 F CB 1.148 39.554 39.000 -0.989 0.000 1.130 180 F HN 0.521 nan 8.300 nan 0.000 0.458 181 D N 2.499 122.525 120.400 -0.624 0.000 2.363 181 D HA -0.055 4.585 4.640 -0.001 0.000 0.263 181 D C 0.521 176.920 176.300 0.165 0.000 1.258 181 D CA 0.447 53.992 54.000 -0.760 0.000 0.907 181 D CB 0.429 40.633 40.800 -0.993 0.000 1.107 181 D HN 0.453 nan 8.370 nan 0.000 0.495 182 D N 2.428 122.967 120.400 0.232 0.000 2.324 182 D HA -0.053 4.586 4.640 -0.001 0.000 0.235 182 D C 0.302 176.698 176.300 0.159 0.000 1.095 182 D CA 0.102 54.332 54.000 0.384 0.000 0.871 182 D CB 0.318 41.321 40.800 0.339 0.000 0.906 182 D HN 0.391 nan 8.370 nan 0.000 0.522 183 D N 0.205 120.633 120.400 0.047 0.000 2.339 183 D HA -0.005 4.635 4.640 -0.001 0.000 0.217 183 D C 0.197 176.429 176.300 -0.114 0.000 1.050 183 D CA 0.295 54.285 54.000 -0.017 0.000 0.856 183 D CB 0.535 41.334 40.800 -0.000 0.000 0.922 183 D HN 0.268 nan 8.370 nan 0.000 0.518 184 E N 0.120 120.174 120.200 -0.243 0.000 2.248 184 E HA 0.226 4.576 4.350 -0.001 0.000 0.272 184 E C -0.039 176.245 176.600 -0.526 0.000 1.008 184 E CA -0.304 55.810 56.400 -0.475 0.000 0.856 184 E CB 0.958 30.076 29.700 -0.968 0.000 1.120 184 E HN -0.197 nan 8.360 nan 0.000 0.397 185 T N 2.207 116.523 114.554 -0.397 0.000 2.738 185 T HA 0.159 4.508 4.350 -0.001 0.000 0.294 185 T C -0.370 174.125 174.700 -0.342 0.000 0.914 185 T CA -0.332 61.600 62.100 -0.281 0.000 1.052 185 T CB -0.292 68.472 68.868 -0.173 0.000 0.897 185 T HN 0.191 nan 8.240 nan 0.000 0.522 186 W N 3.150 124.450 121.300 0.001 0.000 2.287 186 W HA 0.453 5.112 4.660 -0.001 0.000 0.313 186 W C 1.025 177.524 176.519 -0.034 0.000 1.267 186 W CA -0.705 56.639 57.345 -0.001 0.000 1.201 186 W CB 0.666 30.118 29.460 -0.013 0.000 1.196 186 W HN 0.594 nan 8.180 nan 0.000 0.536 187 T N -1.832 112.850 114.554 0.212 0.000 2.864 187 T HA 0.419 4.768 4.350 -0.001 0.000 0.289 187 T C 0.305 175.071 174.700 0.109 0.000 1.082 187 T CA -0.764 61.395 62.100 0.098 0.000 1.009 187 T CB 1.431 70.309 68.868 0.017 0.000 1.234 187 T HN 0.321 nan 8.240 nan 0.000 0.526 188 S N -0.351 115.387 115.700 0.064 0.000 2.552 188 S HA 0.528 4.997 4.470 -0.001 0.000 0.246 188 S C 0.516 175.166 174.600 0.084 0.000 1.019 188 S CA 0.055 58.299 58.200 0.073 0.000 1.045 188 S CB -1.151 62.068 63.200 0.032 0.000 0.784 188 S HN 1.254 nan 8.310 nan 0.000 0.453 189 S N 0.405 116.142 115.700 0.062 0.000 3.003 189 S HA 0.468 4.937 4.470 -0.001 0.000 0.313 189 S C 0.795 175.236 174.600 -0.265 0.000 1.230 189 S CA 0.075 58.265 58.200 -0.015 0.000 0.977 189 S CB 0.210 63.382 63.200 -0.047 0.000 1.340 189 S HN 0.391 nan 8.310 nan 0.000 0.608 190 S N 0.025 115.409 115.700 -0.528 0.000 2.461 190 S HA 0.137 4.607 4.470 -0.001 0.000 0.228 190 S C 0.738 175.096 174.600 -0.403 0.000 1.005 190 S CA 0.303 58.003 58.200 -0.833 0.000 0.942 190 S CB -0.686 62.069 63.200 -0.741 0.000 0.776 190 S HN 0.778 nan 8.310 nan 0.000 0.514 191 K N 2.023 122.266 120.400 -0.262 0.000 2.489 191 K HA 0.317 4.637 4.320 -0.001 0.000 0.278 191 K C 1.363 177.818 176.600 -0.242 0.000 1.000 191 K CA 0.739 56.900 56.287 -0.210 0.000 1.012 191 K CB -0.334 32.080 32.500 -0.143 0.000 0.903 191 K HN 0.307 nan 8.250 nan 0.000 0.485 192 G N 2.859 111.469 108.800 -0.318 0.000 2.622 192 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.307 192 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.307 192 G C -0.898 173.565 174.900 -0.728 0.000 1.226 192 G CA 0.634 45.461 45.100 -0.456 0.000 0.997 192 G HN 0.668 nan 8.290 nan 0.000 0.551 193 Y N 0.789 120.877 120.300 -0.354 0.000 2.446 193 Y HA 0.543 5.093 4.550 -0.001 0.000 0.345 193 Y C 0.473 176.401 175.900 0.047 0.000 0.984 193 Y CA -0.749 57.131 58.100 -0.366 0.000 1.058 193 Y CB 1.759 39.791 38.460 -0.714 0.000 1.220 193 Y HN 0.567 nan 8.280 nan 0.000 0.455 194 N N 3.368 122.334 118.700 0.443 0.000 2.406 194 N HA 0.006 4.745 4.740 -0.001 0.000 0.251 194 N C 0.641 176.419 175.510 0.448 0.000 1.069 194 N CA -0.011 53.312 53.050 0.454 0.000 0.947 194 N CB 1.058 39.881 38.487 0.561 0.000 1.111 194 N HN 0.826 nan 8.380 nan 0.000 0.497 195 L N 6.700 128.131 121.223 0.346 0.000 2.042 195 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 195 L C 1.924 178.745 176.870 -0.082 0.000 1.076 195 L CA 1.724 56.600 54.840 0.060 0.000 0.749 195 L CB -0.993 40.953 42.059 -0.189 0.000 0.893 195 L HN 0.679 nan 8.230 nan 0.000 0.432 196 F N -0.749 119.127 119.950 -0.124 0.000 2.065 196 F HA -0.323 4.203 4.527 -0.001 0.000 0.298 196 F C 2.118 177.833 175.800 -0.142 0.000 1.112 196 F CA 1.996 59.892 58.000 -0.173 0.000 1.212 196 F CB -0.486 38.414 39.000 -0.165 0.000 0.975 196 F HN 0.149 nan 8.300 nan 0.000 0.476 197 L N 0.517 121.421 121.223 -0.531 0.000 1.989 197 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 197 L C 2.409 179.173 176.870 -0.177 0.000 1.071 197 L CA 1.683 56.223 54.840 -0.501 0.000 0.749 197 L CB -1.040 41.036 42.059 0.028 0.000 0.890 197 L HN 0.182 nan 8.230 nan 0.000 0.431 198 V N -0.692 119.287 119.914 0.109 0.000 2.358 198 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 198 V C 2.679 178.829 176.094 0.094 0.000 1.047 198 V CA 1.430 63.867 62.300 0.228 0.000 1.035 198 V CB -1.232 30.860 31.823 0.447 0.000 0.658 198 V HN 0.541 nan 8.190 nan 0.000 0.452 199 A N 0.310 123.091 122.820 -0.064 0.000 1.883 199 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 199 A C 2.465 179.598 177.584 -0.753 0.000 1.186 199 A CA 2.311 54.093 52.037 -0.424 0.000 0.624 199 A CB -0.949 17.782 19.000 -0.449 0.000 0.822 199 A HN 0.581 nan 8.150 nan 0.000 0.444 200 A N -0.859 121.660 122.820 -0.501 0.000 1.917 200 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 200 A C 2.036 179.680 177.584 0.099 0.000 1.182 200 A CA 2.372 54.236 52.037 -0.289 0.000 0.633 200 A CB -0.941 17.631 19.000 -0.713 0.000 0.819 200 A HN 0.834 nan 8.150 nan 0.000 0.448 201 H N -0.253 118.768 119.070 -0.081 0.000 2.293 201 H HA -0.086 4.469 4.556 -0.001 0.000 0.300 201 H C 1.972 177.256 175.328 -0.073 0.000 1.082 201 H CA 1.910 57.970 56.048 0.020 0.000 1.308 201 H CB -0.008 29.759 29.762 0.009 0.000 1.375 201 H HN 0.383 nan 8.280 nan 0.000 0.495 202 E N 0.359 120.437 120.200 -0.203 0.000 2.077 202 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 202 E C 2.390 178.922 176.600 -0.114 0.000 0.989 202 E CA 1.092 57.351 56.400 -0.235 0.000 0.800 202 E CB -0.619 28.892 29.700 -0.315 0.000 0.746 202 E HN 0.620 nan 8.360 nan 0.000 0.452 203 F N 0.806 120.675 119.950 -0.134 0.000 2.216 203 F HA -0.109 4.418 4.527 -0.001 0.000 0.300 203 F C 2.477 178.053 175.800 -0.373 0.000 1.085 203 F CA 0.287 58.167 58.000 -0.200 0.000 1.326 203 F CB -0.412 38.425 39.000 -0.272 0.000 1.027 203 F HN 0.138 nan 8.300 nan 0.000 0.497 204 G N 0.183 108.830 108.800 -0.254 0.000 2.476 204 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 204 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 204 G C 1.319 175.984 174.900 -0.392 0.000 1.164 204 G CA 1.137 45.841 45.100 -0.660 0.000 0.768 204 G HN 0.323 nan 8.290 nan 0.000 0.560 205 H N 0.894 119.848 119.070 -0.193 0.000 2.319 205 H HA -0.029 4.527 4.556 -0.001 0.000 0.299 205 H C 3.051 178.363 175.328 -0.028 0.000 1.092 205 H CA 1.440 57.408 56.048 -0.134 0.000 1.302 205 H CB -0.782 28.874 29.762 -0.176 0.000 1.373 205 H HN 0.289 nan 8.280 nan 0.000 0.497 206 S N 0.461 116.262 115.700 0.169 0.000 2.440 206 S HA -0.091 4.378 4.470 -0.001 0.000 0.240 206 S C 2.209 177.090 174.600 0.468 0.000 1.014 206 S CA 0.843 59.219 58.200 0.292 0.000 0.980 206 S CB -0.127 63.239 63.200 0.277 0.000 0.775 206 S HN 0.290 nan 8.310 nan 0.000 0.499 207 L N -1.031 120.351 121.223 0.265 0.000 2.556 207 L HA 0.335 4.674 4.340 -0.001 0.000 0.226 207 L C 1.720 178.803 176.870 0.354 0.000 1.089 207 L CA 0.546 55.626 54.840 0.399 0.000 0.864 207 L CB 0.295 42.411 42.059 0.094 0.000 1.067 207 L HN 0.474 nan 8.230 nan 0.000 0.477 208 G N -0.545 108.337 108.800 0.136 0.000 3.288 208 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.219 208 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.219 208 G C -0.005 174.907 174.900 0.020 0.000 0.944 208 G CA -0.654 44.479 45.100 0.055 0.000 0.854 208 G HN -0.005 nan 8.290 nan 0.000 0.632 209 L N 1.114 122.341 121.223 0.007 0.000 2.379 209 L HA 0.656 4.995 4.340 -0.001 0.000 0.269 209 L C -0.076 176.875 176.870 0.135 0.000 1.084 209 L CA -0.643 54.207 54.840 0.016 0.000 0.802 209 L CB 1.365 43.372 42.059 -0.086 0.000 1.175 209 L HN 0.075 nan 8.230 nan 0.000 0.448 210 D N -1.023 119.458 120.400 0.135 0.000 2.654 210 D HA 0.277 4.916 4.640 -0.001 0.000 0.255 210 D C -0.444 176.018 176.300 0.270 0.000 1.101 210 D CA -0.560 53.541 54.000 0.167 0.000 1.116 210 D CB 1.057 41.876 40.800 0.031 0.000 1.348 210 D HN 0.399 nan 8.370 nan 0.000 0.609 211 H N -0.482 118.729 119.070 0.236 0.000 2.836 211 H HA 0.226 4.781 4.556 -0.001 0.000 0.368 211 H C 0.028 175.462 175.328 0.177 0.000 1.164 211 H CA 0.106 56.282 56.048 0.213 0.000 1.425 211 H CB 0.798 30.647 29.762 0.145 0.000 1.414 211 H HN 0.005 nan 8.280 nan 0.000 0.614 212 S N 0.386 116.297 115.700 0.353 0.000 2.593 212 S HA 0.178 4.648 4.470 -0.001 0.000 0.297 212 S C 0.742 175.561 174.600 0.365 0.000 1.112 212 S CA -0.894 57.487 58.200 0.301 0.000 1.043 212 S CB 1.375 64.745 63.200 0.284 0.000 1.054 212 S HN 0.647 nan 8.310 nan 0.000 0.516 213 K N 1.015 121.581 120.400 0.276 0.000 2.262 213 K HA 0.085 4.405 4.320 -0.001 0.000 0.200 213 K C 0.046 176.787 176.600 0.234 0.000 1.049 213 K CA 0.240 56.695 56.287 0.281 0.000 0.979 213 K CB 0.005 32.605 32.500 0.167 0.000 0.773 213 K HN 0.592 nan 8.250 nan 0.000 0.474 214 D N 1.636 122.104 120.400 0.113 0.000 2.412 214 D HA -0.014 4.626 4.640 -0.001 0.000 0.257 214 D C -1.962 174.115 176.300 -0.372 0.000 1.217 214 D CA -1.746 52.215 54.000 -0.065 0.000 0.897 214 D CB 1.254 42.042 40.800 -0.021 0.000 1.132 214 D HN -0.091 nan 8.370 nan 0.000 0.493 215 P HA 0.024 nan 4.420 nan 0.000 0.228 215 P C 0.868 177.730 177.300 -0.729 0.000 1.151 215 P CA 0.722 63.074 63.100 -1.246 0.000 0.770 215 P CB 0.347 31.654 31.700 -0.655 0.000 0.786 216 G N -1.545 107.024 108.800 -0.384 0.000 3.192 216 G HA2 0.354 4.314 3.960 -0.001 0.000 0.239 216 G HA3 0.354 4.314 3.960 -0.001 0.000 0.239 216 G C 0.419 175.238 174.900 -0.133 0.000 1.084 216 G CA 0.166 45.133 45.100 -0.222 0.000 0.784 216 G HN 0.351 nan 8.290 nan 0.000 0.540 217 A N 0.316 123.085 122.820 -0.085 0.000 2.407 217 A HA 0.493 4.812 4.320 -0.001 0.000 0.248 217 A C 1.353 179.004 177.584 0.111 0.000 1.082 217 A CA -0.429 51.635 52.037 0.044 0.000 0.785 217 A CB 0.675 19.752 19.000 0.127 0.000 1.020 217 A HN 0.412 nan 8.150 nan 0.000 0.489 218 L N 1.884 123.187 121.223 0.135 0.000 2.141 218 L HA -0.049 4.290 4.340 -0.001 0.000 0.209 218 L C 1.601 178.681 176.870 0.350 0.000 1.094 218 L CA 1.810 56.770 54.840 0.201 0.000 0.763 218 L CB -0.329 41.853 42.059 0.205 0.000 0.908 218 L HN 0.648 nan 8.230 nan 0.000 0.437 219 M N -0.796 119.026 119.600 0.370 0.000 2.568 219 M HA 0.099 4.579 4.480 -0.001 0.000 0.226 219 M C 0.072 176.619 176.300 0.412 0.000 1.148 219 M CA -0.441 55.114 55.300 0.425 0.000 1.007 219 M CB -1.267 31.518 32.600 0.309 0.000 1.651 219 M HN 0.096 nan 8.290 nan 0.000 0.488 220 F N 2.501 122.526 119.950 0.125 0.000 2.563 220 F HA 0.146 4.672 4.527 -0.001 0.000 0.363 220 F C -1.384 174.325 175.800 -0.152 0.000 1.123 220 F CA -1.707 56.294 58.000 0.001 0.000 1.307 220 F CB 0.532 39.516 39.000 -0.026 0.000 1.115 220 F HN 0.016 nan 8.300 nan 0.000 0.592 221 P HA -0.119 nan 4.420 nan 0.000 0.221 221 P C -0.298 176.659 177.300 -0.572 0.000 1.145 221 P CA 1.352 63.846 63.100 -1.010 0.000 0.795 221 P CB 0.032 31.146 31.700 -0.976 0.000 0.775 222 I N -1.164 119.083 120.570 -0.538 0.000 2.377 222 I HA 0.159 4.329 4.170 -0.001 0.000 0.293 222 I C -0.024 176.132 176.117 0.064 0.000 0.987 222 I CA -2.101 59.108 61.300 -0.152 0.000 1.185 222 I CB 0.092 38.054 38.000 -0.063 0.000 1.341 222 I HN -0.084 nan 8.210 nan 0.000 0.455 223 Y N 6.254 126.546 120.300 -0.013 0.000 2.465 223 Y HA 0.301 4.850 4.550 -0.001 0.000 0.331 223 Y C 0.347 176.324 175.900 0.128 0.000 1.102 223 Y CA 0.124 58.263 58.100 0.063 0.000 1.358 223 Y CB 0.495 39.040 38.460 0.141 0.000 1.213 223 Y HN 0.673 nan 8.280 nan 0.000 0.525 224 T N 3.725 118.068 114.554 -0.350 0.000 2.928 224 T HA 0.244 4.594 4.350 -0.001 0.000 0.296 224 T C -1.501 172.967 174.700 -0.388 0.000 1.000 224 T CA -0.714 61.245 62.100 -0.234 0.000 0.989 224 T CB 0.530 69.363 68.868 -0.058 0.000 1.005 224 T HN 0.625 nan 8.240 nan 0.000 0.442 225 Y N 4.041 124.136 120.300 -0.341 0.000 2.404 225 Y HA 0.475 5.025 4.550 -0.001 0.000 0.344 225 Y C 0.822 176.678 175.900 -0.073 0.000 0.970 225 Y CA -0.343 57.639 58.100 -0.195 0.000 1.180 225 Y CB 0.717 39.151 38.460 -0.043 0.000 1.138 225 Y HN 1.037 nan 8.280 nan 0.000 0.510 226 T N 2.000 116.381 114.554 -0.288 0.000 2.862 226 T HA 0.680 5.030 4.350 -0.001 0.000 0.276 226 T C 0.814 175.407 174.700 -0.179 0.000 0.974 226 T CA -0.346 61.655 62.100 -0.165 0.000 0.966 226 T CB 1.168 69.936 68.868 -0.167 0.000 1.072 226 T HN 0.787 nan 8.240 nan 0.000 0.538 232 M N 6.382 125.750 119.600 -0.387 0.000 2.227 232 M HA 0.405 4.884 4.480 -0.001 0.000 0.335 232 M C -1.072 174.884 176.300 -0.574 0.000 1.053 232 M CA -1.284 53.840 55.300 -0.293 0.000 0.973 232 M CB 1.563 34.054 32.600 -0.183 0.000 1.623 232 M HN 0.596 nan 8.290 nan 0.000 0.434 233 L N 7.706 128.757 121.223 -0.286 0.000 2.534 233 L HA 0.226 4.566 4.340 -0.001 0.000 0.271 233 L C -2.204 174.546 176.870 -0.200 0.000 1.178 233 L CA -0.758 53.946 54.840 -0.225 0.000 0.907 233 L CB -0.089 41.928 42.059 -0.069 0.000 1.164 233 L HN 0.392 nan 8.230 nan 0.000 0.482 234 P HA 0.015 nan 4.420 nan 0.000 0.266 234 P C 0.081 177.357 177.300 -0.040 0.000 1.195 234 P CA 0.027 63.052 63.100 -0.126 0.000 0.768 234 P CB 0.534 32.170 31.700 -0.105 0.000 0.838 235 D N 1.804 122.186 120.400 -0.030 0.000 2.190 235 D HA -0.258 4.382 4.640 -0.001 0.000 0.200 235 D C 1.284 177.609 176.300 0.042 0.000 0.992 235 D CA 1.577 55.581 54.000 0.008 0.000 0.854 235 D CB -0.321 40.478 40.800 -0.002 0.000 0.936 235 D HN 0.346 nan 8.370 nan 0.000 0.462 236 D N -0.462 119.963 120.400 0.041 0.000 2.219 236 D HA -0.134 4.505 4.640 -0.001 0.000 0.205 236 D C 1.248 177.626 176.300 0.130 0.000 0.970 236 D CA 1.070 55.114 54.000 0.075 0.000 0.851 236 D CB -0.132 40.707 40.800 0.065 0.000 0.943 236 D HN 0.264 nan 8.370 nan 0.000 0.488 237 D N -0.692 119.799 120.400 0.151 0.000 2.240 237 D HA -0.041 4.598 4.640 -0.001 0.000 0.206 237 D C 2.217 178.704 176.300 0.313 0.000 0.963 237 D CA 0.363 54.526 54.000 0.272 0.000 0.863 237 D CB 0.292 41.242 40.800 0.249 0.000 0.973 237 D HN 0.174 nan 8.370 nan 0.000 0.501 238 V N 1.548 121.578 119.914 0.193 0.000 2.515 238 V HA -0.238 3.881 4.120 -0.001 0.000 0.250 238 V C 2.416 178.616 176.094 0.177 0.000 1.058 238 V CA 1.414 63.826 62.300 0.187 0.000 1.064 238 V CB -0.590 31.300 31.823 0.111 0.000 0.675 238 V HN 0.147 nan 8.190 nan 0.000 0.461 239 Q N 0.634 120.519 119.800 0.142 0.000 1.917 239 Q HA -0.097 4.242 4.340 -0.001 0.000 0.205 239 Q C 2.512 178.598 176.000 0.142 0.000 0.988 239 Q CA 1.709 57.584 55.803 0.120 0.000 0.851 239 Q CB -0.938 27.856 28.738 0.092 0.000 0.916 239 Q HN 0.619 nan 8.270 nan 0.000 0.424 240 G N 1.409 110.302 108.800 0.155 0.000 2.805 240 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.227 240 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.227 240 G C 1.360 176.354 174.900 0.157 0.000 1.143 240 G CA 1.799 46.992 45.100 0.156 0.000 0.759 240 G HN 0.367 nan 8.290 nan 0.000 0.634 241 I N -0.402 120.310 120.570 0.237 0.000 3.081 241 I HA 0.145 4.314 4.170 -0.001 0.000 0.274 241 I C 2.640 178.926 176.117 0.282 0.000 1.178 241 I CA 0.649 62.116 61.300 0.278 0.000 1.460 241 I CB 0.034 38.272 38.000 0.396 0.000 1.137 241 I HN 0.206 nan 8.210 nan 0.000 0.443 242 Q N -0.179 119.760 119.800 0.232 0.000 2.364 242 Q HA -0.112 4.228 4.340 -0.001 0.000 0.207 242 Q C 2.002 178.074 176.000 0.120 0.000 0.970 242 Q CA 1.416 57.328 55.803 0.183 0.000 0.888 242 Q CB -0.166 28.662 28.738 0.150 0.000 0.951 242 Q HN 0.630 nan 8.270 nan 0.000 0.469 243 S N -0.855 114.901 115.700 0.094 0.000 2.603 243 S HA 0.077 4.546 4.470 -0.001 0.000 0.220 243 S C 1.507 176.092 174.600 -0.025 0.000 0.967 243 S CA 0.133 58.357 58.200 0.039 0.000 0.920 243 S CB 0.131 63.356 63.200 0.042 0.000 0.773 243 S HN 0.250 nan 8.310 nan 0.000 0.529 244 L N -1.705 119.477 121.223 -0.069 0.000 2.526 244 L HA 0.400 4.739 4.340 -0.001 0.000 0.210 244 L C 1.456 178.073 176.870 -0.423 0.000 1.048 244 L CA 0.328 54.979 54.840 -0.314 0.000 0.852 244 L CB 0.041 41.782 42.059 -0.529 0.000 1.128 244 L HN 0.215 nan 8.230 nan 0.000 0.482 245 Y N 0.066 120.407 120.300 0.068 0.000 2.462 245 Y HA 0.511 5.061 4.550 -0.001 0.000 0.253 245 Y C 1.266 177.202 175.900 0.060 0.000 1.095 245 Y CA 0.133 58.274 58.100 0.067 0.000 1.283 245 Y CB 0.498 39.007 38.460 0.081 0.000 1.138 245 Y HN 0.106 nan 8.280 nan 0.000 0.522 246 G N 0.947 109.850 108.800 0.172 0.000 2.707 246 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.686 246 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.686 246 G C -2.047 172.937 174.900 0.140 0.000 1.315 246 G CA -0.531 44.645 45.100 0.127 0.000 0.832 246 G HN 0.001 nan 8.290 nan 0.000 0.573 247 P HA 0.057 nan 4.420 nan 0.000 0.214 247 P C 1.346 178.707 177.300 0.101 0.000 1.162 247 P CA 2.251 65.412 63.100 0.101 0.000 0.879 247 P CB -0.310 31.435 31.700 0.075 0.000 0.786 248 G N 2.190 111.040 108.800 0.083 0.000 2.402 248 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.206 248 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.206 248 G C -0.482 174.456 174.900 0.064 0.000 0.637 248 G CA 0.190 45.331 45.100 0.069 0.000 0.974 248 G HN 0.540 nan 8.290 nan 0.000 0.308 249 D N 0.000 120.431 120.400 0.051 0.000 6.856 249 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 249 D CA 0.000 54.025 54.000 0.042 0.000 0.868 249 D CB 0.000 40.820 40.800 0.033 0.000 0.688 249 D HN 0.000 nan 8.370 nan 0.000 0.683