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 2ow9_1_B DATA FIRST_RESID 83 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPG 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 0.000 175.854 175.900 -0.077 0.000 1.272 83 Y CA 0.000 58.062 58.100 -0.064 0.000 1.940 83 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 84 N N 0.971 119.717 118.700 0.078 0.000 2.287 84 N HA 0.604 5.344 4.740 -0.000 0.000 0.289 84 N C -1.305 174.201 175.510 -0.007 0.000 1.066 84 N CA -0.497 52.534 53.050 -0.032 0.000 0.841 84 N CB 3.116 41.536 38.487 -0.111 0.000 1.599 84 N HN 0.807 nan 8.380 nan 0.000 0.476 85 V N -0.916 119.001 119.914 0.005 0.000 3.096 85 V HA 0.659 4.778 4.120 -0.000 0.000 0.319 85 V C 0.208 176.212 176.094 -0.151 0.000 1.082 85 V CA -0.794 61.448 62.300 -0.096 0.000 1.022 85 V CB 0.498 32.349 31.823 0.047 0.000 1.103 85 V HN 0.414 nan 8.190 nan 0.000 0.455 86 F N 0.961 120.928 119.950 0.029 0.000 2.506 86 F HA 0.421 4.948 4.527 -0.001 0.000 0.351 86 F C -1.470 174.332 175.800 0.003 0.000 1.136 86 F CA -1.093 56.913 58.000 0.011 0.000 1.298 86 F CB -0.373 38.628 39.000 0.002 0.000 1.145 86 F HN 0.385 nan 8.300 nan 0.000 0.593 87 P HA 0.029 nan 4.420 nan 0.000 0.265 87 P C -0.514 176.830 177.300 0.073 0.000 1.187 87 P CA 0.018 63.174 63.100 0.093 0.000 0.766 87 P CB 0.433 32.172 31.700 0.067 0.000 0.820 88 R N 0.989 121.509 120.500 0.035 0.000 2.594 88 R HA 0.194 4.533 4.340 -0.000 0.000 0.272 88 R C 0.211 176.496 176.300 -0.026 0.000 1.074 88 R CA 0.018 56.124 56.100 0.011 0.000 1.105 88 R CB 0.071 30.371 30.300 0.001 0.000 1.008 88 R HN 0.483 nan 8.270 nan 0.000 0.472 89 T N 1.570 116.099 114.554 -0.041 0.000 2.992 89 T HA 0.353 4.702 4.350 -0.000 0.000 0.299 89 T C 0.419 175.059 174.700 -0.100 0.000 1.027 89 T CA -0.511 61.539 62.100 -0.082 0.000 1.001 89 T CB -0.197 68.624 68.868 -0.078 0.000 1.005 89 T HN 0.254 nan 8.240 nan 0.000 0.599 90 L N 2.592 123.740 121.223 -0.126 0.000 2.332 90 L HA 0.553 4.893 4.340 -0.000 0.000 0.269 90 L C 0.864 177.625 176.870 -0.182 0.000 1.016 90 L CA -1.587 53.179 54.840 -0.123 0.000 0.809 90 L CB 1.429 43.437 42.059 -0.084 0.000 1.280 90 L HN 0.604 nan 8.230 nan 0.000 0.447 91 K N 0.190 120.509 120.400 -0.136 0.000 2.336 91 K HA 0.030 4.350 4.320 -0.000 0.000 0.262 91 K C -1.085 175.515 176.600 0.002 0.000 0.992 91 K CA -0.342 55.893 56.287 -0.087 0.000 0.927 91 K CB 0.256 32.657 32.500 -0.164 0.000 0.956 91 K HN 0.334 nan 8.250 nan 0.000 0.495 92 W N 1.462 122.911 121.300 0.249 0.000 2.343 92 W HA -0.060 4.600 4.660 -0.000 0.000 0.337 92 W C 1.361 177.982 176.519 0.169 0.000 1.320 92 W CA 0.252 57.702 57.345 0.176 0.000 1.290 92 W CB 0.263 29.790 29.460 0.111 0.000 1.206 92 W HN 0.795 nan 8.180 nan 0.000 0.565 93 S N 1.670 117.557 115.700 0.312 0.000 2.593 93 S HA 0.040 4.510 4.470 -0.000 0.000 0.217 93 S C 0.215 174.916 174.600 0.169 0.000 0.966 93 S CA -0.206 58.109 58.200 0.192 0.000 0.914 93 S CB -0.372 62.899 63.200 0.118 0.000 0.776 93 S HN 0.503 nan 8.310 nan 0.000 0.523 94 K N -0.477 120.039 120.400 0.194 0.000 2.385 94 K HA 0.526 4.846 4.320 -0.000 0.000 0.248 94 K C 0.134 176.732 176.600 -0.003 0.000 0.955 94 K CA -1.077 55.255 56.287 0.074 0.000 0.816 94 K CB 1.128 33.647 32.500 0.030 0.000 1.250 94 K HN -0.164 nan 8.250 nan 0.000 0.434 95 M N 0.540 120.095 119.600 -0.075 0.000 2.435 95 M HA 0.081 4.560 4.480 -0.000 0.000 0.265 95 M C -0.202 175.902 176.300 -0.326 0.000 1.104 95 M CA 0.557 55.748 55.300 -0.183 0.000 1.140 95 M CB -0.586 31.948 32.600 -0.111 0.000 1.372 95 M HN 0.580 nan 8.290 nan 0.000 0.456 96 N N 1.903 120.445 118.700 -0.264 0.000 2.420 96 N HA 0.402 5.142 4.740 -0.000 0.000 0.249 96 N C -0.885 174.403 175.510 -0.371 0.000 1.033 96 N CA 0.073 52.935 53.050 -0.314 0.000 0.944 96 N CB 1.675 40.044 38.487 -0.197 0.000 1.113 96 N HN 0.201 nan 8.380 nan 0.000 0.502 97 L N 1.234 122.146 121.223 -0.518 0.000 2.342 97 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 97 L C 0.756 177.434 176.870 -0.320 0.000 1.008 97 L CA -0.870 53.667 54.840 -0.505 0.000 0.818 97 L CB 1.987 43.638 42.059 -0.679 0.000 1.296 97 L HN 0.430 nan 8.230 nan 0.000 0.427 98 T N -1.420 112.971 114.554 -0.272 0.000 2.929 98 T HA 0.646 4.996 4.350 -0.000 0.000 0.284 98 T C -0.750 173.856 174.700 -0.158 0.000 1.014 98 T CA -0.574 61.399 62.100 -0.211 0.000 1.051 98 T CB 1.536 70.289 68.868 -0.192 0.000 1.028 98 T HN 0.491 nan 8.240 nan 0.000 0.485 99 Y N -0.484 119.630 120.300 -0.309 0.000 2.581 99 Y HA 0.813 5.363 4.550 -0.000 0.000 0.345 99 Y C -0.715 175.065 175.900 -0.200 0.000 1.036 99 Y CA -1.597 56.332 58.100 -0.286 0.000 1.042 99 Y CB 1.830 40.011 38.460 -0.465 0.000 1.289 99 Y HN 0.960 nan 8.280 nan 0.000 0.471 100 R N 3.341 123.818 120.500 -0.038 0.000 2.533 100 R HA 0.584 4.923 4.340 -0.000 0.000 0.288 100 R C -2.024 174.272 176.300 -0.006 0.000 1.039 100 R CA -0.744 55.291 56.100 -0.108 0.000 0.909 100 R CB 1.451 31.696 30.300 -0.091 0.000 1.195 100 R HN 0.952 nan 8.270 nan 0.000 0.438 101 I N 5.631 126.188 120.570 -0.020 0.000 2.308 101 I HA 0.090 4.260 4.170 -0.000 0.000 0.293 101 I C 1.199 177.330 176.117 0.023 0.000 1.078 101 I CA -0.393 60.866 61.300 -0.068 0.000 1.292 101 I CB 1.559 39.495 38.000 -0.106 0.000 1.423 101 I HN 0.507 nan 8.210 nan 0.000 0.493 102 V N 5.558 125.493 119.914 0.035 0.000 2.379 102 V HA -0.114 4.005 4.120 -0.000 0.000 0.245 102 V C 0.678 176.887 176.094 0.190 0.000 1.044 102 V CA 1.464 63.824 62.300 0.101 0.000 1.036 102 V CB -0.817 31.053 31.823 0.079 0.000 0.664 102 V HN 0.988 nan 8.190 nan 0.000 0.453 103 N N -2.095 116.739 118.700 0.223 0.000 2.972 103 N HA 0.341 5.081 4.740 -0.000 0.000 0.262 103 N C -1.654 174.080 175.510 0.374 0.000 1.478 103 N CA -0.849 52.414 53.050 0.355 0.000 0.841 103 N CB 1.280 39.937 38.487 0.283 0.000 1.512 103 N HN 0.019 nan 8.380 nan 0.000 0.548 104 Y N -1.058 119.325 120.300 0.139 0.000 2.425 104 Y HA 0.475 5.025 4.550 -0.000 0.000 0.344 104 Y C 0.554 176.232 175.900 -0.371 0.000 0.969 104 Y CA -0.793 57.256 58.100 -0.084 0.000 1.052 104 Y CB 2.197 40.612 38.460 -0.076 0.000 1.215 104 Y HN 0.651 nan 8.280 nan 0.000 0.451 105 T N 4.031 118.037 114.554 -0.914 0.000 2.930 105 T HA 0.120 4.470 4.350 -0.000 0.000 0.306 105 T C -1.721 172.844 174.700 -0.226 0.000 1.045 105 T CA -1.203 60.480 62.100 -0.695 0.000 1.134 105 T CB 0.659 68.944 68.868 -0.971 0.000 0.961 105 T HN 0.448 nan 8.240 nan 0.000 0.545 106 P HA 0.056 nan 4.420 nan 0.000 0.230 106 P C 0.707 177.992 177.300 -0.025 0.000 1.158 106 P CA 0.431 63.511 63.100 -0.032 0.000 0.769 106 P CB 0.162 31.858 31.700 -0.007 0.000 0.807 107 D N -1.025 119.356 120.400 -0.032 0.000 2.178 107 D HA -0.028 4.611 4.640 -0.000 0.000 0.202 107 D C 0.938 177.240 176.300 0.003 0.000 0.974 107 D CA 1.279 55.281 54.000 0.004 0.000 0.841 107 D CB -0.128 40.712 40.800 0.067 0.000 0.953 107 D HN 0.246 nan 8.370 nan 0.000 0.478 108 M N -0.848 118.745 119.600 -0.011 0.000 2.658 108 M HA 0.228 4.708 4.480 -0.000 0.000 0.295 108 M C -0.020 176.293 176.300 0.021 0.000 1.248 108 M CA -0.810 54.490 55.300 0.001 0.000 0.843 108 M CB 2.504 35.096 32.600 -0.013 0.000 1.749 108 M HN -0.247 nan 8.290 nan 0.000 0.464 109 T N -3.101 111.476 114.554 0.037 0.000 2.903 109 T HA 0.057 4.407 4.350 -0.000 0.000 0.314 109 T C 0.880 175.663 174.700 0.137 0.000 1.078 109 T CA 0.184 62.328 62.100 0.072 0.000 1.114 109 T CB 0.466 69.370 68.868 0.060 0.000 0.987 109 T HN 0.835 nan 8.240 nan 0.000 0.548 110 H N 2.076 121.174 119.070 0.048 0.000 2.325 110 H HA -0.196 4.360 4.556 -0.000 0.000 0.293 110 H C 2.357 177.797 175.328 0.186 0.000 1.106 110 H CA 2.986 59.083 56.048 0.081 0.000 1.247 110 H CB -0.296 29.384 29.762 -0.137 0.000 1.359 110 H HN 0.807 nan 8.280 nan 0.000 0.488 111 S N -0.194 115.679 115.700 0.289 0.000 2.368 111 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 111 S C 2.005 176.683 174.600 0.130 0.000 1.030 111 S CA 1.212 59.541 58.200 0.215 0.000 0.999 111 S CB -0.097 63.186 63.200 0.138 0.000 0.844 111 S HN 0.444 nan 8.310 nan 0.000 0.459 112 E N 1.153 121.403 120.200 0.082 0.000 2.110 112 E HA -0.033 4.316 4.350 -0.000 0.000 0.193 112 E C 2.337 178.915 176.600 -0.036 0.000 0.988 112 E CA 0.989 57.399 56.400 0.017 0.000 0.804 112 E CB -0.622 29.081 29.700 0.004 0.000 0.745 112 E HN 0.477 nan 8.360 nan 0.000 0.458 113 V N 1.239 121.142 119.914 -0.018 0.000 2.261 113 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 113 V C 2.336 178.359 176.094 -0.117 0.000 1.047 113 V CA 1.922 64.132 62.300 -0.149 0.000 1.015 113 V CB -0.453 31.331 31.823 -0.064 0.000 0.642 113 V HN 0.241 nan 8.190 nan 0.000 0.446 114 E N -0.119 120.150 120.200 0.115 0.000 2.070 114 E HA -0.306 4.044 4.350 -0.000 0.000 0.197 114 E C 2.326 179.023 176.600 0.162 0.000 1.004 114 E CA 1.813 58.344 56.400 0.218 0.000 0.805 114 E CB -0.155 29.715 29.700 0.284 0.000 0.744 114 E HN 0.523 nan 8.360 nan 0.000 0.451 115 K N 0.204 120.654 120.400 0.082 0.000 2.097 115 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 115 K C 2.027 178.615 176.600 -0.021 0.000 1.049 115 K CA 1.147 57.458 56.287 0.039 0.000 0.933 115 K CB -0.103 32.400 32.500 0.006 0.000 0.717 115 K HN 0.103 nan 8.250 nan 0.000 0.442 116 A N 0.688 123.439 122.820 -0.114 0.000 1.877 116 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 116 A C 1.991 179.507 177.584 -0.113 0.000 1.186 116 A CA 1.427 53.359 52.037 -0.175 0.000 0.620 116 A CB -0.906 17.871 19.000 -0.372 0.000 0.822 116 A HN 0.404 nan 8.150 nan 0.000 0.443 117 F N -0.227 119.705 119.950 -0.031 0.000 2.146 117 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 117 F C 2.414 178.234 175.800 0.034 0.000 1.096 117 F CA 1.540 59.515 58.000 -0.041 0.000 1.275 117 F CB -0.050 38.945 39.000 -0.008 0.000 1.008 117 F HN 0.162 nan 8.300 nan 0.000 0.480 118 K N 1.062 121.636 120.400 0.289 0.000 2.057 118 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 118 K C 2.144 178.857 176.600 0.188 0.000 1.049 118 K CA 1.539 57.987 56.287 0.268 0.000 0.931 118 K CB -0.138 32.506 32.500 0.241 0.000 0.714 118 K HN 0.108 nan 8.250 nan 0.000 0.440 119 K N -0.066 120.396 120.400 0.103 0.000 2.097 119 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 119 K C 1.933 178.646 176.600 0.189 0.000 1.050 119 K CA 1.117 57.417 56.287 0.023 0.000 0.938 119 K CB -0.124 32.206 32.500 -0.284 0.000 0.718 119 K HN 0.224 nan 8.250 nan 0.000 0.442 120 A N 0.330 123.308 122.820 0.263 0.000 1.933 120 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 120 A C 1.917 179.517 177.584 0.025 0.000 1.175 120 A CA 1.257 53.332 52.037 0.062 0.000 0.628 120 A CB -0.769 18.143 19.000 -0.147 0.000 0.814 120 A HN 0.367 nan 8.150 nan 0.000 0.444 121 F N -0.249 119.744 119.950 0.070 0.000 2.186 121 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 121 F C 2.325 178.117 175.800 -0.013 0.000 1.090 121 F CA 1.581 59.424 58.000 -0.261 0.000 1.307 121 F CB 0.014 38.600 39.000 -0.690 0.000 1.019 121 F HN 0.149 nan 8.300 nan 0.000 0.489 122 K N 0.578 121.113 120.400 0.225 0.000 2.147 122 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 122 K C 1.956 178.636 176.600 0.134 0.000 1.049 122 K CA 1.003 57.408 56.287 0.197 0.000 0.936 122 K CB -0.193 32.387 32.500 0.135 0.000 0.722 122 K HN 0.069 nan 8.250 nan 0.000 0.446 123 V N 0.257 120.175 119.914 0.007 0.000 2.317 123 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 123 V C 1.683 177.652 176.094 -0.209 0.000 1.065 123 V CA 2.226 64.407 62.300 -0.199 0.000 1.049 123 V CB -0.523 30.945 31.823 -0.592 0.000 0.651 123 V HN 0.484 nan 8.190 nan 0.000 0.450 124 W N -0.098 121.327 121.300 0.209 0.000 2.539 124 W HA -0.014 4.646 4.660 -0.000 0.000 0.281 124 W C 2.838 179.527 176.519 0.283 0.000 1.220 124 W CA 0.830 58.326 57.345 0.253 0.000 1.332 124 W CB -0.627 29.003 29.460 0.282 0.000 1.095 124 W HN 0.268 nan 8.180 nan 0.000 0.571 125 S N -0.211 115.817 115.700 0.547 0.000 2.423 125 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 125 S C 1.312 176.050 174.600 0.230 0.000 1.014 125 S CA 1.507 59.932 58.200 0.376 0.000 0.965 125 S CB -0.539 62.901 63.200 0.400 0.000 0.785 125 S HN 0.075 nan 8.310 nan 0.000 0.495 126 D N 1.539 122.062 120.400 0.205 0.000 2.218 126 D HA -0.040 4.599 4.640 -0.000 0.000 0.204 126 D C 1.751 178.133 176.300 0.137 0.000 0.976 126 D CA 1.403 55.489 54.000 0.143 0.000 0.853 126 D CB -0.021 40.850 40.800 0.118 0.000 0.939 126 D HN 0.600 nan 8.370 nan 0.000 0.481 127 V N -2.919 117.100 119.914 0.175 0.000 3.380 127 V HA 0.336 4.456 4.120 -0.000 0.000 0.307 127 V C 0.476 176.686 176.094 0.194 0.000 1.434 127 V CA 0.253 62.655 62.300 0.170 0.000 1.075 127 V CB 0.066 31.994 31.823 0.176 0.000 0.954 127 V HN 0.065 nan 8.190 nan 0.000 0.444 128 T N -3.694 110.978 114.554 0.198 0.000 2.812 128 T HA 0.623 4.973 4.350 -0.000 0.000 0.294 128 T C -2.862 171.904 174.700 0.110 0.000 1.159 128 T CA -1.270 60.940 62.100 0.182 0.000 1.008 128 T CB 1.638 70.646 68.868 0.233 0.000 1.289 128 T HN -0.015 nan 8.240 nan 0.000 0.514 129 P HA 0.295 nan 4.420 nan 0.000 0.249 129 P C 0.140 177.395 177.300 -0.075 0.000 1.229 129 P CA -0.204 62.906 63.100 0.017 0.000 0.788 129 P CB -0.182 31.537 31.700 0.031 0.000 1.072 130 L N 0.463 121.607 121.223 -0.130 0.000 2.525 130 L HA 0.003 4.343 4.340 -0.000 0.000 0.278 130 L C 0.470 177.078 176.870 -0.436 0.000 1.218 130 L CA 0.684 55.295 54.840 -0.382 0.000 0.878 130 L CB -0.229 41.565 42.059 -0.441 0.000 1.127 130 L HN 0.023 nan 8.230 nan 0.000 0.492 131 N N 2.558 120.868 118.700 -0.650 0.000 2.258 131 N HA 0.562 5.302 4.740 -0.000 0.000 0.299 131 N C -1.508 173.542 175.510 -0.768 0.000 1.047 131 N CA -0.581 52.176 53.050 -0.488 0.000 0.814 131 N CB 1.701 40.032 38.487 -0.260 0.000 1.413 131 N HN 0.221 nan 8.380 nan 0.000 0.478 132 F N 0.617 120.477 119.950 -0.149 0.000 2.449 132 F HA 0.425 4.951 4.527 -0.001 0.000 0.342 132 F C 0.130 175.848 175.800 -0.138 0.000 1.127 132 F CA -0.628 57.225 58.000 -0.245 0.000 0.975 132 F CB 1.981 40.689 39.000 -0.487 0.000 1.146 132 F HN 0.197 nan 8.300 nan 0.000 0.444 133 T N 3.457 117.982 114.554 -0.049 0.000 2.792 133 T HA 0.349 4.699 4.350 -0.000 0.000 0.280 133 T C -0.233 174.234 174.700 -0.388 0.000 0.990 133 T CA -0.739 61.276 62.100 -0.141 0.000 0.960 133 T CB 1.214 69.996 68.868 -0.144 0.000 0.939 133 T HN 0.480 nan 8.240 nan 0.000 0.439 134 R N 3.563 123.737 120.500 -0.544 0.000 2.340 134 R HA 0.433 4.772 4.340 -0.000 0.000 0.300 134 R C -0.824 175.162 176.300 -0.523 0.000 1.069 134 R CA -0.382 55.139 56.100 -0.964 0.000 0.984 134 R CB 0.284 30.078 30.300 -0.844 0.000 1.003 134 R HN 0.572 nan 8.270 nan 0.000 0.459 135 L N 4.373 125.293 121.223 -0.506 0.000 2.317 135 L HA 0.302 4.642 4.340 -0.000 0.000 0.281 135 L C 1.110 177.811 176.870 -0.282 0.000 1.024 135 L CA -0.826 53.856 54.840 -0.263 0.000 0.810 135 L CB 1.877 43.830 42.059 -0.178 0.000 1.240 135 L HN 0.724 nan 8.230 nan 0.000 0.427 136 H N 0.227 119.252 119.070 -0.076 0.000 2.562 136 H HA 0.216 4.771 4.556 -0.000 0.000 0.267 136 H C -0.523 174.806 175.328 0.001 0.000 0.959 136 H CA 0.407 56.445 56.048 -0.016 0.000 1.204 136 H CB 0.959 30.725 29.762 0.007 0.000 1.430 136 H HN 0.595 nan 8.280 nan 0.000 0.545 137 D N -1.086 119.358 120.400 0.072 0.000 2.583 137 D HA 0.384 5.024 4.640 -0.000 0.000 0.248 137 D C 0.632 176.936 176.300 0.006 0.000 1.209 137 D CA 0.358 54.384 54.000 0.044 0.000 0.848 137 D CB 3.121 43.950 40.800 0.049 0.000 1.431 137 D HN 0.342 nan 8.370 nan 0.000 0.436 138 G N 0.028 108.831 108.800 0.004 0.000 2.632 138 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.224 138 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.224 138 G C -0.726 174.161 174.900 -0.021 0.000 1.341 138 G CA -0.611 44.484 45.100 -0.009 0.000 0.880 138 G HN 0.497 nan 8.290 nan 0.000 0.566 139 I N 1.911 122.466 120.570 -0.026 0.000 2.306 139 I HA 0.578 4.748 4.170 -0.000 0.000 0.288 139 I C 0.943 177.035 176.117 -0.041 0.000 1.036 139 I CA -0.008 61.273 61.300 -0.031 0.000 1.221 139 I CB 1.063 39.049 38.000 -0.024 0.000 1.385 139 I HN 0.921 nan 8.210 nan 0.000 0.472 140 A N 4.783 127.573 122.820 -0.050 0.000 2.269 140 A HA 0.337 4.657 4.320 -0.000 0.000 0.319 140 A C 0.856 178.412 177.584 -0.046 0.000 1.110 140 A CA -0.549 51.445 52.037 -0.071 0.000 0.847 140 A CB 0.541 19.484 19.000 -0.096 0.000 1.161 140 A HN 0.725 nan 8.150 nan 0.000 0.497 141 D N 0.100 120.446 120.400 -0.089 0.000 2.092 141 D HA -0.103 4.536 4.640 -0.000 0.000 0.193 141 D C 0.257 176.562 176.300 0.010 0.000 0.994 141 D CA 1.778 55.727 54.000 -0.085 0.000 0.828 141 D CB -0.054 40.486 40.800 -0.432 0.000 0.963 141 D HN 0.499 nan 8.370 nan 0.000 0.450 142 I N 1.948 122.500 120.570 -0.031 0.000 2.337 142 I HA 0.091 4.260 4.170 -0.000 0.000 0.285 142 I C -0.138 176.020 176.117 0.068 0.000 1.041 142 I CA -0.360 60.972 61.300 0.054 0.000 1.199 142 I CB 1.010 39.020 38.000 0.017 0.000 1.370 142 I HN -0.255 nan 8.210 nan 0.000 0.470 143 M N 7.107 126.752 119.600 0.075 0.000 2.120 143 M HA 0.443 4.923 4.480 -0.000 0.000 0.354 143 M C -0.363 176.007 176.300 0.116 0.000 1.287 143 M CA -0.148 55.191 55.300 0.066 0.000 1.103 143 M CB 0.958 33.579 32.600 0.035 0.000 1.623 143 M HN 0.375 nan 8.290 nan 0.000 0.471 144 I N 2.965 123.567 120.570 0.054 0.000 2.378 144 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 144 I C 0.082 176.181 176.117 -0.029 0.000 0.992 144 I CA -0.214 61.079 61.300 -0.012 0.000 1.154 144 I CB 1.712 39.504 38.000 -0.346 0.000 1.315 144 I HN 0.775 nan 8.210 nan 0.000 0.448 145 S N 4.770 120.494 115.700 0.039 0.000 2.570 145 S HA 0.685 5.155 4.470 -0.000 0.000 0.270 145 S C -1.077 173.470 174.600 -0.089 0.000 1.149 145 S CA -0.874 57.333 58.200 0.011 0.000 0.837 145 S CB 1.466 64.709 63.200 0.071 0.000 1.124 145 S HN 0.269 nan 8.310 nan 0.000 0.465 146 F N 0.419 120.445 119.950 0.127 0.000 2.458 146 F HA 0.859 5.385 4.527 -0.000 0.000 0.330 146 F C 1.081 176.943 175.800 0.103 0.000 1.082 146 F CA 0.142 58.221 58.000 0.132 0.000 0.995 146 F CB 2.298 41.355 39.000 0.096 0.000 1.170 146 F HN 1.115 nan 8.300 nan 0.000 0.478 147 G N 1.458 110.432 108.800 0.290 0.000 2.623 147 G HA2 0.665 4.625 3.960 -0.000 0.000 0.290 147 G HA3 0.665 4.625 3.960 -0.000 0.000 0.290 147 G C -1.885 173.197 174.900 0.304 0.000 1.437 147 G CA -0.881 44.356 45.100 0.229 0.000 0.798 147 G HN 0.771 nan 8.290 nan 0.000 0.488 148 I N -2.641 118.109 120.570 0.299 0.000 2.689 148 I HA 0.710 4.880 4.170 -0.000 0.000 0.299 148 I C 0.457 176.775 176.117 0.335 0.000 1.059 148 I CA -1.069 60.417 61.300 0.311 0.000 1.055 148 I CB 2.258 40.375 38.000 0.194 0.000 1.243 148 I HN 0.573 nan 8.210 nan 0.000 0.425 149 K N 1.777 122.384 120.400 0.345 0.000 1.931 149 K HA -0.296 4.024 4.320 -0.000 0.000 0.126 149 K C 0.170 176.913 176.600 0.238 0.000 1.372 149 K CA 1.661 58.101 56.287 0.256 0.000 0.483 149 K CB -1.093 31.499 32.500 0.153 0.000 0.562 149 K HN 0.990 nan 8.250 nan 0.000 0.923 150 E N 3.134 123.388 120.200 0.090 0.000 2.290 150 E HA 0.040 4.390 4.350 -0.000 0.000 0.277 150 E C 0.612 177.190 176.600 -0.038 0.000 1.035 150 E CA 0.351 56.708 56.400 -0.071 0.000 0.873 150 E CB 0.184 29.805 29.700 -0.131 0.000 1.029 150 E HN 0.556 nan 8.360 nan 0.000 0.419 151 H N 2.964 121.977 119.070 -0.096 0.000 3.007 151 H HA 0.338 4.894 4.556 -0.000 0.000 0.251 151 H C 0.624 175.901 175.328 -0.086 0.000 1.188 151 H CA 0.022 56.033 56.048 -0.061 0.000 1.017 151 H CB 0.455 30.209 29.762 -0.013 0.000 1.805 151 H HN 0.645 nan 8.280 nan 0.000 0.659 152 G N 2.387 110.987 108.800 -0.334 0.000 2.159 152 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.170 152 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.170 152 G C -0.019 174.795 174.900 -0.144 0.000 1.007 152 G CA 0.229 45.205 45.100 -0.207 0.000 0.672 152 G HN 0.543 nan 8.290 nan 0.000 0.507 153 D N -1.442 118.786 120.400 -0.288 0.000 2.538 153 D HA 0.304 4.943 4.640 -0.000 0.000 0.241 153 D C 1.054 177.280 176.300 -0.124 0.000 1.297 153 D CA -0.425 53.516 54.000 -0.099 0.000 0.804 153 D CB -0.619 40.346 40.800 0.275 0.000 1.122 153 D HN 0.584 nan 8.370 nan 0.000 0.519 154 F N -0.436 119.345 119.950 -0.281 0.000 3.006 154 F HA -0.271 4.256 4.527 -0.000 0.000 0.289 154 F C -0.634 174.852 175.800 -0.524 0.000 0.772 154 F CA 0.470 58.248 58.000 -0.370 0.000 1.162 154 F CB -2.219 36.550 39.000 -0.384 0.000 1.382 154 F HN 0.101 nan 8.300 nan 0.000 0.406 155 Y N 1.075 121.318 120.300 -0.095 0.000 2.960 155 Y HA 0.363 4.913 4.550 -0.000 0.000 0.343 155 Y C -1.947 173.891 175.900 -0.104 0.000 1.106 155 Y CA -2.695 55.353 58.100 -0.086 0.000 1.221 155 Y CB 0.213 38.561 38.460 -0.187 0.000 1.232 155 Y HN -0.179 nan 8.280 nan 0.000 0.577 156 P HA 0.032 nan 4.420 nan 0.000 0.272 156 P C -0.301 177.057 177.300 0.096 0.000 1.223 156 P CA -0.017 63.074 63.100 -0.014 0.000 0.784 156 P CB 1.046 32.761 31.700 0.025 0.000 0.923 157 F N 1.284 121.413 119.950 0.298 0.000 2.373 157 F HA 0.155 4.682 4.527 -0.000 0.000 0.302 157 F C 1.625 177.494 175.800 0.115 0.000 1.247 157 F CA 0.283 58.387 58.000 0.172 0.000 1.169 157 F CB -0.065 39.002 39.000 0.112 0.000 1.309 157 F HN 0.333 nan 8.300 nan 0.000 0.537 158 D N -1.474 119.109 120.400 0.304 0.000 2.620 158 D HA 0.358 4.997 4.640 -0.000 0.000 0.260 158 D C 0.619 176.979 176.300 0.101 0.000 1.367 158 D CA 0.319 54.417 54.000 0.164 0.000 0.805 158 D CB 0.019 40.898 40.800 0.132 0.000 1.096 158 D HN 0.784 nan 8.370 nan 0.000 0.488 159 G N 1.118 109.978 108.800 0.100 0.000 2.693 159 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 159 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 159 G C -2.671 172.225 174.900 -0.006 0.000 1.354 159 G CA -0.725 44.402 45.100 0.046 0.000 0.873 159 G HN 0.243 nan 8.290 nan 0.000 0.562 160 P HA 0.405 nan 4.420 nan 0.000 0.266 160 P C 0.661 177.934 177.300 -0.046 0.000 1.195 160 P CA 1.513 64.581 63.100 -0.053 0.000 0.768 160 P CB 1.169 32.845 31.700 -0.040 0.000 0.838 161 S N 1.748 117.409 115.700 -0.064 0.000 3.633 161 S HA -0.066 4.403 4.470 -0.000 0.000 0.637 161 S C 1.044 175.586 174.600 -0.097 0.000 2.289 161 S CA 1.749 59.919 58.200 -0.049 0.000 2.476 161 S CB -1.650 61.560 63.200 0.016 0.000 0.330 161 S HN 1.190 nan 8.310 nan 0.000 1.787 162 G N 0.538 109.297 108.800 -0.069 0.000 2.596 162 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.304 162 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.304 162 G C 0.085 174.927 174.900 -0.097 0.000 1.189 162 G CA 0.564 45.632 45.100 -0.054 0.000 0.986 162 G HN 1.962 nan 8.290 nan 0.000 0.548 163 L N 2.145 123.347 121.223 -0.034 0.000 2.477 163 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 163 L C 1.484 178.266 176.870 -0.147 0.000 1.157 163 L CA 0.646 55.481 54.840 -0.008 0.000 0.889 163 L CB 0.597 42.758 42.059 0.170 0.000 1.158 163 L HN 0.490 nan 8.230 nan 0.000 0.473 164 L N 5.049 126.135 121.223 -0.229 0.000 2.357 164 L HA 0.514 4.854 4.340 -0.000 0.000 0.211 164 L C 0.746 177.475 176.870 -0.235 0.000 1.075 164 L CA 0.503 55.143 54.840 -0.333 0.000 0.830 164 L CB -0.360 41.434 42.059 -0.442 0.000 0.996 164 L HN 0.808 nan 8.230 nan 0.000 0.467 165 A N -0.829 121.868 122.820 -0.205 0.000 2.549 165 A HA 0.560 4.880 4.320 -0.000 0.000 0.291 165 A C -1.518 176.013 177.584 -0.088 0.000 1.034 165 A CA -0.657 51.202 52.037 -0.296 0.000 0.655 165 A CB 0.783 19.505 19.000 -0.462 0.000 1.299 165 A HN 0.328 nan 8.150 nan 0.000 0.427 166 H N -1.002 118.046 119.070 -0.037 0.000 3.008 166 H HA 0.891 5.447 4.556 -0.000 0.000 0.354 166 H C -0.654 174.490 175.328 -0.306 0.000 1.252 166 H CA -0.696 55.253 56.048 -0.165 0.000 1.117 166 H CB 1.759 31.387 29.762 -0.223 0.000 1.857 166 H HN 1.729 nan 8.280 nan 0.000 0.547 167 A N 1.411 124.137 122.820 -0.157 0.000 2.539 167 A HA 0.596 4.916 4.320 -0.000 0.000 0.296 167 A C -1.897 175.483 177.584 -0.339 0.000 1.073 167 A CA -0.766 51.185 52.037 -0.142 0.000 0.700 167 A CB 1.548 20.590 19.000 0.069 0.000 1.296 167 A HN 0.418 nan 8.150 nan 0.000 0.405 168 F N 1.036 120.939 119.950 -0.078 0.000 2.399 168 F HA 0.544 5.071 4.527 -0.001 0.000 0.334 168 F C -2.002 173.776 175.800 -0.036 0.000 1.097 168 F CA -2.059 55.885 58.000 -0.093 0.000 1.076 168 F CB 1.159 40.134 39.000 -0.041 0.000 1.162 168 F HN 0.269 nan 8.300 nan 0.000 0.495 169 P HA 0.069 nan 4.420 nan 0.000 0.270 169 P C -2.560 174.708 177.300 -0.054 0.000 1.227 169 P CA -0.837 62.260 63.100 -0.005 0.000 0.788 169 P CB -0.125 31.534 31.700 -0.069 0.000 0.926 170 P HA 0.248 nan 4.420 nan 0.000 0.265 170 P C 0.208 177.114 177.300 -0.657 0.000 1.187 170 P CA 1.043 63.669 63.100 -0.788 0.000 0.766 170 P CB 0.140 31.111 31.700 -1.216 0.000 0.820 171 G N 2.215 110.549 108.800 -0.776 0.000 2.359 171 G HA2 0.262 4.222 3.960 -0.000 0.000 0.293 171 G HA3 0.262 4.222 3.960 -0.000 0.000 0.293 171 G C -3.319 171.512 174.900 -0.114 0.000 1.300 171 G CA -0.843 44.046 45.100 -0.350 0.000 0.888 171 G HN 0.356 nan 8.290 nan 0.000 0.541 172 P HA 0.235 nan 4.420 nan 0.000 0.274 172 P C 0.605 177.934 177.300 0.048 0.000 1.256 172 P CA 0.141 63.270 63.100 0.048 0.000 0.795 172 P CB 0.655 32.375 31.700 0.034 0.000 1.038 173 N N -0.310 118.417 118.700 0.044 0.000 1.347 173 N HA -0.311 4.429 4.740 -0.000 0.000 0.141 173 N C 1.330 176.803 175.510 -0.061 0.000 0.677 173 N CA 1.915 54.965 53.050 0.001 0.000 1.016 173 N CB -1.873 36.651 38.487 0.063 0.000 1.268 173 N HN 0.530 nan 8.380 nan 0.000 0.487 174 Y N 1.893 122.075 120.300 -0.196 0.000 2.333 174 Y HA 0.037 4.587 4.550 -0.000 0.000 0.290 174 Y C 2.029 177.719 175.900 -0.351 0.000 1.144 174 Y CA 0.968 58.800 58.100 -0.446 0.000 1.228 174 Y CB -0.548 37.361 38.460 -0.918 0.000 0.985 174 Y HN 0.487 nan 8.280 nan 0.000 0.542 175 G N -0.222 108.576 108.800 -0.002 0.000 2.224 175 G HA2 0.258 4.218 3.960 -0.000 0.000 0.239 175 G HA3 0.258 4.218 3.960 -0.000 0.000 0.239 175 G C 1.178 176.223 174.900 0.242 0.000 1.240 175 G CA 0.435 45.593 45.100 0.095 0.000 0.896 175 G HN 0.690 nan 8.290 nan 0.000 0.496 176 G N 2.261 111.262 108.800 0.335 0.000 2.267 176 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 176 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 176 G C 0.335 175.436 174.900 0.335 0.000 0.998 176 G CA 0.503 45.888 45.100 0.475 0.000 0.620 176 G HN 0.830 nan 8.290 nan 0.000 0.529 177 D N 1.145 121.712 120.400 0.278 0.000 2.382 177 D HA 0.594 5.233 4.640 -0.000 0.000 0.240 177 D C 0.515 176.937 176.300 0.204 0.000 1.146 177 D CA 1.158 55.282 54.000 0.207 0.000 0.897 177 D CB 1.297 42.158 40.800 0.102 0.000 1.197 177 D HN 0.973 nan 8.370 nan 0.000 0.432 178 A N 1.991 124.893 122.820 0.136 0.000 2.359 178 A HA 0.534 4.854 4.320 -0.000 0.000 0.303 178 A C -1.152 176.431 177.584 -0.001 0.000 1.066 178 A CA -0.659 51.385 52.037 0.011 0.000 0.730 178 A CB 0.785 19.892 19.000 0.180 0.000 1.211 178 A HN 0.681 nan 8.150 nan 0.000 0.439 179 H N 0.559 119.527 119.070 -0.170 0.000 2.572 179 H HA 0.630 5.186 4.556 -0.000 0.000 0.359 179 H C -1.593 173.425 175.328 -0.517 0.000 1.134 179 H CA -0.560 55.408 56.048 -0.133 0.000 1.187 179 H CB 1.996 31.847 29.762 0.149 0.000 1.597 179 H HN 0.564 nan 8.280 nan 0.000 0.524 180 F N 0.780 120.644 119.950 -0.145 0.000 2.507 180 F HA 0.114 4.641 4.527 -0.000 0.000 0.325 180 F C 0.115 175.709 175.800 -0.343 0.000 1.116 180 F CA -1.029 56.750 58.000 -0.368 0.000 0.930 180 F CB 1.448 39.974 39.000 -0.790 0.000 1.146 180 F HN 0.507 nan 8.300 nan 0.000 0.447 181 D N 2.355 122.400 120.400 -0.592 0.000 2.338 181 D HA -0.000 4.639 4.640 -0.000 0.000 0.255 181 D C 0.535 176.936 176.300 0.168 0.000 1.237 181 D CA 0.356 53.912 54.000 -0.740 0.000 0.883 181 D CB 0.587 40.721 40.800 -1.110 0.000 1.087 181 D HN 0.454 nan 8.370 nan 0.000 0.485 182 D N 2.462 123.026 120.400 0.273 0.000 2.349 182 D HA -0.067 4.572 4.640 -0.000 0.000 0.224 182 D C 0.460 176.832 176.300 0.120 0.000 1.029 182 D CA 0.150 54.365 54.000 0.358 0.000 0.879 182 D CB 0.370 41.359 40.800 0.316 0.000 0.906 182 D HN 0.436 nan 8.370 nan 0.000 0.528 183 D N 0.369 120.790 120.400 0.035 0.000 2.363 183 D HA -0.048 4.592 4.640 -0.000 0.000 0.220 183 D C 0.471 176.691 176.300 -0.133 0.000 0.994 183 D CA 0.511 54.495 54.000 -0.027 0.000 0.890 183 D CB 0.362 41.163 40.800 0.001 0.000 0.906 183 D HN 0.245 nan 8.370 nan 0.000 0.530 184 E N 0.221 120.262 120.200 -0.266 0.000 2.349 184 E HA 0.172 4.522 4.350 -0.000 0.000 0.262 184 E C 0.015 176.280 176.600 -0.558 0.000 1.088 184 E CA 0.051 56.140 56.400 -0.519 0.000 0.899 184 E CB 0.626 29.688 29.700 -1.064 0.000 1.044 184 E HN -0.182 nan 8.360 nan 0.000 0.420 185 T N 2.097 116.361 114.554 -0.483 0.000 2.762 185 T HA 0.238 4.587 4.350 -0.000 0.000 0.303 185 T C -0.466 174.003 174.700 -0.384 0.000 0.977 185 T CA -0.430 61.469 62.100 -0.336 0.000 0.961 185 T CB -0.103 68.641 68.868 -0.207 0.000 0.944 185 T HN 0.202 nan 8.240 nan 0.000 0.481 186 W N 3.083 124.368 121.300 -0.025 0.000 2.316 186 W HA 0.485 5.144 4.660 -0.001 0.000 0.311 186 W C 1.062 177.545 176.519 -0.059 0.000 1.217 186 W CA -0.592 56.736 57.345 -0.028 0.000 1.199 186 W CB 0.896 30.340 29.460 -0.027 0.000 1.202 186 W HN 0.646 nan 8.180 nan 0.000 0.528 187 T N -1.746 112.926 114.554 0.196 0.000 2.696 187 T HA 0.442 4.792 4.350 -0.000 0.000 0.291 187 T C -0.046 174.708 174.700 0.091 0.000 1.095 187 T CA -0.985 61.162 62.100 0.078 0.000 1.026 187 T CB 1.485 70.347 68.868 -0.010 0.000 1.390 187 T HN 0.105 nan 8.240 nan 0.000 0.513 188 S N 0.752 116.483 115.700 0.052 0.000 2.588 188 S HA 0.521 4.990 4.470 -0.000 0.000 0.245 188 S C 0.354 175.005 174.600 0.084 0.000 1.021 188 S CA -0.256 57.986 58.200 0.071 0.000 1.006 188 S CB -0.541 62.674 63.200 0.025 0.000 0.830 188 S HN 1.036 nan 8.310 nan 0.000 0.468 189 S N 0.380 116.102 115.700 0.037 0.000 2.880 189 S HA 0.438 4.908 4.470 -0.000 0.000 0.308 189 S C 1.037 175.415 174.600 -0.371 0.000 1.195 189 S CA 0.040 58.216 58.200 -0.039 0.000 0.866 189 S CB 0.661 63.826 63.200 -0.059 0.000 1.254 189 S HN 0.156 nan 8.310 nan 0.000 0.571 190 S N -0.175 115.218 115.700 -0.513 0.000 2.481 190 S HA 0.078 4.548 4.470 -0.000 0.000 0.231 190 S C 0.729 175.047 174.600 -0.469 0.000 0.996 190 S CA 0.296 58.000 58.200 -0.826 0.000 0.942 190 S CB -0.642 62.307 63.200 -0.419 0.000 0.768 190 S HN 0.720 nan 8.310 nan 0.000 0.520 191 K N 1.825 122.041 120.400 -0.307 0.000 2.436 191 K HA 0.340 4.660 4.320 -0.000 0.000 0.275 191 K C 1.409 177.813 176.600 -0.326 0.000 0.999 191 K CA 0.722 56.853 56.287 -0.259 0.000 0.980 191 K CB -0.117 32.280 32.500 -0.172 0.000 0.919 191 K HN 0.337 nan 8.250 nan 0.000 0.484 192 G N 2.911 111.470 108.800 -0.402 0.000 2.652 192 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.318 192 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.318 192 G C -0.849 173.507 174.900 -0.906 0.000 1.295 192 G CA 0.553 45.309 45.100 -0.575 0.000 0.999 192 G HN 0.666 nan 8.290 nan 0.000 0.548 193 Y N 0.586 120.631 120.300 -0.425 0.000 2.376 193 Y HA 0.495 5.045 4.550 -0.000 0.000 0.340 193 Y C 0.464 176.377 175.900 0.022 0.000 0.965 193 Y CA -0.485 57.363 58.100 -0.420 0.000 1.078 193 Y CB 1.638 39.648 38.460 -0.749 0.000 1.193 193 Y HN 0.683 nan 8.280 nan 0.000 0.452 194 N N 3.005 121.919 118.700 0.356 0.000 2.416 194 N HA 0.007 4.746 4.740 -0.000 0.000 0.265 194 N C 0.911 176.676 175.510 0.426 0.000 1.195 194 N CA -0.144 53.151 53.050 0.408 0.000 0.943 194 N CB 0.588 39.422 38.487 0.578 0.000 1.115 194 N HN 0.746 nan 8.380 nan 0.000 0.481 195 L N 5.966 127.376 121.223 0.311 0.000 2.012 195 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 195 L C 1.639 178.388 176.870 -0.202 0.000 1.073 195 L CA 1.776 56.594 54.840 -0.035 0.000 0.748 195 L CB -0.973 40.901 42.059 -0.309 0.000 0.891 195 L HN 0.778 nan 8.230 nan 0.000 0.431 196 F N -0.699 119.117 119.950 -0.222 0.000 2.091 196 F HA -0.307 4.220 4.527 -0.000 0.000 0.299 196 F C 2.160 177.846 175.800 -0.191 0.000 1.103 196 F CA 2.079 59.923 58.000 -0.259 0.000 1.228 196 F CB -0.429 38.449 39.000 -0.204 0.000 0.984 196 F HN 0.201 nan 8.300 nan 0.000 0.477 197 L N 0.440 121.401 121.223 -0.436 0.000 2.017 197 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 197 L C 2.249 179.025 176.870 -0.157 0.000 1.073 197 L CA 1.696 56.269 54.840 -0.445 0.000 0.745 197 L CB -0.946 41.173 42.059 0.100 0.000 0.894 197 L HN 0.140 nan 8.230 nan 0.000 0.432 198 V N 0.049 120.027 119.914 0.106 0.000 2.343 198 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 198 V C 2.796 178.917 176.094 0.044 0.000 1.051 198 V CA 1.538 63.949 62.300 0.185 0.000 1.036 198 V CB -1.421 30.630 31.823 0.380 0.000 0.654 198 V HN 0.595 nan 8.190 nan 0.000 0.451 199 A N 0.150 122.872 122.820 -0.164 0.000 1.908 199 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 199 A C 2.455 179.549 177.584 -0.816 0.000 1.181 199 A CA 2.177 53.908 52.037 -0.510 0.000 0.627 199 A CB -0.832 17.781 19.000 -0.644 0.000 0.818 199 A HN 0.576 nan 8.150 nan 0.000 0.445 200 A N -0.794 121.682 122.820 -0.572 0.000 1.883 200 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 200 A C 2.013 179.651 177.584 0.090 0.000 1.186 200 A CA 2.215 54.056 52.037 -0.326 0.000 0.624 200 A CB -1.009 17.545 19.000 -0.743 0.000 0.822 200 A HN 0.827 nan 8.150 nan 0.000 0.444 201 H N -0.384 118.646 119.070 -0.066 0.000 2.290 201 H HA -0.132 4.424 4.556 -0.000 0.000 0.298 201 H C 2.030 177.303 175.328 -0.091 0.000 1.087 201 H CA 1.987 58.048 56.048 0.021 0.000 1.291 201 H CB 0.052 29.843 29.762 0.048 0.000 1.369 201 H HN 0.390 nan 8.280 nan 0.000 0.492 202 E N 0.375 120.610 120.200 0.059 0.000 2.085 202 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 202 E C 2.335 178.974 176.600 0.064 0.000 0.994 202 E CA 1.143 57.562 56.400 0.031 0.000 0.801 202 E CB -0.561 29.066 29.700 -0.122 0.000 0.743 202 E HN 0.635 nan 8.360 nan 0.000 0.453 203 F N 0.663 120.598 119.950 -0.025 0.000 2.293 203 F HA -0.078 4.448 4.527 -0.001 0.000 0.300 203 F C 2.450 178.048 175.800 -0.336 0.000 1.086 203 F CA 0.222 58.148 58.000 -0.124 0.000 1.375 203 F CB -0.349 38.529 39.000 -0.204 0.000 1.045 203 F HN 0.130 nan 8.300 nan 0.000 0.516 204 G N 0.207 108.871 108.800 -0.226 0.000 2.491 204 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 204 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 204 G C 1.324 176.001 174.900 -0.372 0.000 1.180 204 G CA 1.019 45.742 45.100 -0.630 0.000 0.774 204 G HN 0.317 nan 8.290 nan 0.000 0.562 205 H N 0.887 119.851 119.070 -0.176 0.000 2.321 205 H HA -0.025 4.530 4.556 -0.000 0.000 0.300 205 H C 3.053 178.366 175.328 -0.025 0.000 1.087 205 H CA 1.433 57.400 56.048 -0.135 0.000 1.319 205 H CB -0.733 28.940 29.762 -0.148 0.000 1.379 205 H HN 0.284 nan 8.280 nan 0.000 0.501 206 S N 0.467 116.284 115.700 0.195 0.000 2.420 206 S HA -0.091 4.379 4.470 -0.000 0.000 0.237 206 S C 2.141 176.977 174.600 0.394 0.000 1.023 206 S CA 0.819 59.193 58.200 0.290 0.000 0.991 206 S CB -0.149 63.242 63.200 0.320 0.000 0.792 206 S HN 0.280 nan 8.310 nan 0.000 0.488 207 L N -0.362 120.992 121.223 0.220 0.000 2.640 207 L HA 0.323 4.662 4.340 -0.000 0.000 0.230 207 L C 1.580 178.610 176.870 0.266 0.000 1.123 207 L CA 0.390 55.428 54.840 0.331 0.000 0.900 207 L CB 0.255 42.353 42.059 0.065 0.000 1.146 207 L HN 0.471 nan 8.230 nan 0.000 0.484 208 G N 0.016 108.868 108.800 0.086 0.000 2.205 208 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.180 208 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.180 208 G C -0.002 174.881 174.900 -0.029 0.000 1.004 208 G CA -0.660 44.444 45.100 0.007 0.000 0.670 208 G HN 0.083 nan 8.290 nan 0.000 0.496 209 L N 1.574 122.764 121.223 -0.054 0.000 2.276 209 L HA 0.490 4.830 4.340 -0.000 0.000 0.286 209 L C 0.385 177.253 176.870 -0.003 0.000 1.061 209 L CA -0.779 54.023 54.840 -0.063 0.000 0.807 209 L CB 1.126 43.103 42.059 -0.137 0.000 1.177 209 L HN 0.097 nan 8.230 nan 0.000 0.429 210 D N 0.794 121.192 120.400 -0.003 0.000 2.478 210 D HA 0.160 4.800 4.640 -0.000 0.000 0.269 210 D C -0.196 176.119 176.300 0.025 0.000 1.232 210 D CA -0.369 53.621 54.000 -0.016 0.000 1.059 210 D CB 0.592 41.372 40.800 -0.034 0.000 1.104 210 D HN 0.376 nan 8.370 nan 0.000 0.566 211 H N -0.603 118.549 119.070 0.136 0.000 2.732 211 H HA 0.203 4.759 4.556 -0.000 0.000 0.351 211 H C 0.198 175.586 175.328 0.100 0.000 1.090 211 H CA -0.040 56.081 56.048 0.121 0.000 1.431 211 H CB 0.804 30.618 29.762 0.087 0.000 1.447 211 H HN 0.010 nan 8.280 nan 0.000 0.582 212 S N 1.278 117.152 115.700 0.290 0.000 2.610 212 S HA 0.104 4.573 4.470 -0.000 0.000 0.273 212 S C 0.932 175.724 174.600 0.319 0.000 1.274 212 S CA -0.802 57.552 58.200 0.257 0.000 1.023 212 S CB 0.830 64.185 63.200 0.259 0.000 0.962 212 S HN 0.605 nan 8.310 nan 0.000 0.523 213 K N 1.250 121.808 120.400 0.264 0.000 2.393 213 K HA 0.199 4.519 4.320 -0.000 0.000 0.193 213 K C -0.115 176.663 176.600 0.296 0.000 1.026 213 K CA 0.102 56.571 56.287 0.304 0.000 1.064 213 K CB 0.115 32.720 32.500 0.175 0.000 0.833 213 K HN 0.503 nan 8.250 nan 0.000 0.521 214 D N 1.149 121.670 120.400 0.203 0.000 2.338 214 D HA 0.015 4.655 4.640 -0.000 0.000 0.255 214 D C -1.680 174.473 176.300 -0.245 0.000 1.237 214 D CA -2.194 51.814 54.000 0.013 0.000 0.883 214 D CB 1.264 42.081 40.800 0.030 0.000 1.087 214 D HN -0.032 nan 8.370 nan 0.000 0.485 215 P HA -0.036 nan 4.420 nan 0.000 0.225 215 P C 1.041 177.894 177.300 -0.744 0.000 1.148 215 P CA 0.579 62.792 63.100 -1.479 0.000 0.779 215 P CB 0.300 31.469 31.700 -0.886 0.000 0.780 216 G N -0.688 107.900 108.800 -0.353 0.000 3.042 216 G HA2 0.301 4.260 3.960 -0.000 0.000 0.212 216 G HA3 0.301 4.260 3.960 -0.000 0.000 0.212 216 G C 0.648 175.492 174.900 -0.093 0.000 1.166 216 G CA 0.234 45.219 45.100 -0.190 0.000 0.767 216 G HN 0.439 nan 8.290 nan 0.000 0.546 217 A N 0.077 122.881 122.820 -0.027 0.000 2.371 217 A HA 0.530 4.850 4.320 -0.000 0.000 0.257 217 A C 1.348 179.029 177.584 0.162 0.000 1.089 217 A CA -0.521 51.563 52.037 0.080 0.000 0.794 217 A CB 0.742 19.828 19.000 0.143 0.000 1.029 217 A HN 0.319 nan 8.150 nan 0.000 0.488 218 L N 1.646 122.965 121.223 0.160 0.000 2.079 218 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 218 L C 1.709 178.796 176.870 0.361 0.000 1.081 218 L CA 1.972 56.954 54.840 0.237 0.000 0.752 218 L CB -0.370 41.825 42.059 0.227 0.000 0.896 218 L HN 0.657 nan 8.230 nan 0.000 0.433 219 M N -1.034 118.737 119.600 0.284 0.000 2.618 219 M HA 0.071 4.551 4.480 -0.000 0.000 0.240 219 M C 0.208 176.760 176.300 0.419 0.000 1.123 219 M CA -0.402 55.023 55.300 0.209 0.000 1.060 219 M CB -1.396 31.264 32.600 0.101 0.000 1.535 219 M HN 0.105 nan 8.290 nan 0.000 0.507 220 F N 2.704 122.798 119.950 0.240 0.000 2.572 220 F HA 0.120 4.647 4.527 -0.000 0.000 0.370 220 F C -1.402 174.482 175.800 0.141 0.000 1.103 220 F CA -1.596 56.498 58.000 0.158 0.000 1.286 220 F CB 0.580 39.631 39.000 0.085 0.000 1.105 220 F HN 0.007 nan 8.300 nan 0.000 0.583 221 P HA -0.073 nan 4.420 nan 0.000 0.220 221 P C -0.259 176.816 177.300 -0.375 0.000 1.148 221 P CA 1.304 63.971 63.100 -0.721 0.000 0.803 221 P CB 0.102 31.244 31.700 -0.931 0.000 0.782 222 I N -1.052 119.347 120.570 -0.284 0.000 2.315 222 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 222 I C 0.125 176.369 176.117 0.212 0.000 1.006 222 I CA -1.137 60.183 61.300 0.033 0.000 1.265 222 I CB 0.085 38.168 38.000 0.138 0.000 1.387 222 I HN -0.128 nan 8.210 nan 0.000 0.475 223 Y N 6.243 126.585 120.300 0.069 0.000 2.677 223 Y HA 0.170 4.720 4.550 -0.000 0.000 0.335 223 Y C -0.013 175.999 175.900 0.187 0.000 1.162 223 Y CA 0.576 58.760 58.100 0.140 0.000 1.483 223 Y CB 0.261 38.834 38.460 0.189 0.000 1.209 223 Y HN 0.584 nan 8.280 nan 0.000 0.528 224 T N 7.085 121.555 114.554 -0.140 0.000 3.077 224 T HA 0.090 4.440 4.350 -0.000 0.000 0.359 224 T C -1.232 173.365 174.700 -0.172 0.000 1.108 224 T CA -0.480 61.583 62.100 -0.062 0.000 1.170 224 T CB -0.445 68.433 68.868 0.017 0.000 1.045 224 T HN 0.477 nan 8.240 nan 0.000 0.505 225 Y N 2.960 123.082 120.300 -0.297 0.000 2.526 225 Y HA 0.171 4.721 4.550 -0.000 0.000 0.330 225 Y C 1.968 177.816 175.900 -0.086 0.000 1.156 225 Y CA 0.625 58.607 58.100 -0.198 0.000 1.419 225 Y CB 0.885 39.305 38.460 -0.067 0.000 1.250 225 Y HN 0.683 nan 8.280 nan 0.000 0.540 226 T N 0.195 114.594 114.554 -0.258 0.000 3.060 226 T HA 0.228 4.578 4.350 -0.000 0.000 0.249 226 T C 1.502 176.158 174.700 -0.073 0.000 1.079 226 T CA 0.366 62.382 62.100 -0.139 0.000 1.013 226 T CB -0.186 68.581 68.868 -0.169 0.000 0.975 226 T HN 1.129 nan 8.240 nan 0.000 0.518 227 G N 1.733 110.504 108.800 -0.050 0.000 2.184 227 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 227 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 227 G C 0.131 175.048 174.900 0.029 0.000 0.975 227 G CA 0.148 45.304 45.100 0.093 0.000 0.642 227 G HN 0.588 nan 8.290 nan 0.000 0.536 228 K N 1.007 121.379 120.400 -0.047 0.000 2.295 228 K HA 0.431 4.751 4.320 -0.000 0.000 0.270 228 K C 1.732 178.335 176.600 0.005 0.000 1.011 228 K CA 0.460 56.741 56.287 -0.010 0.000 0.953 228 K CB 1.257 33.738 32.500 -0.032 0.000 0.956 228 K HN 0.423 nan 8.250 nan 0.000 0.477 229 S N 0.901 116.632 115.700 0.052 0.000 2.470 229 S HA -0.035 4.435 4.470 -0.000 0.000 0.225 229 S C 0.206 174.673 174.600 -0.221 0.000 1.006 229 S CA 0.351 58.514 58.200 -0.060 0.000 0.934 229 S CB -0.257 62.887 63.200 -0.093 0.000 0.778 229 S HN 0.602 nan 8.310 nan 0.000 0.517 230 H N 0.200 119.274 119.070 0.007 0.000 2.505 230 H HA 0.514 5.070 4.556 -0.000 0.000 0.338 230 H C -1.038 174.318 175.328 0.047 0.000 1.057 230 H CA -1.182 54.880 56.048 0.024 0.000 1.202 230 H CB 0.658 30.422 29.762 0.002 0.000 1.466 230 H HN 0.253 nan 8.280 nan 0.000 0.499 231 F N 3.587 123.572 119.950 0.058 0.000 2.495 231 F HA 0.249 4.775 4.527 -0.000 0.000 0.365 231 F C -0.443 175.388 175.800 0.051 0.000 1.090 231 F CA 0.059 58.105 58.000 0.076 0.000 1.235 231 F CB 0.244 39.378 39.000 0.223 0.000 1.119 231 F HN 0.398 nan 8.300 nan 0.000 0.562 232 M N 7.548 126.727 119.600 -0.702 0.000 2.259 232 M HA 0.240 4.720 4.480 -0.000 0.000 0.304 232 M C -1.399 174.359 176.300 -0.903 0.000 1.019 232 M CA -1.230 53.751 55.300 -0.531 0.000 0.922 232 M CB 1.908 34.340 32.600 -0.279 0.000 1.600 232 M HN 0.490 nan 8.290 nan 0.000 0.433 233 L N 6.791 127.720 121.223 -0.490 0.000 2.433 233 L HA 0.306 4.645 4.340 -0.000 0.000 0.275 233 L C -2.181 174.565 176.870 -0.207 0.000 1.128 233 L CA -0.939 53.722 54.840 -0.299 0.000 0.875 233 L CB -0.032 41.994 42.059 -0.055 0.000 1.171 233 L HN 0.357 nan 8.230 nan 0.000 0.463 234 P HA 0.017 nan 4.420 nan 0.000 0.267 234 P C 0.134 177.415 177.300 -0.031 0.000 1.200 234 P CA -0.017 63.019 63.100 -0.108 0.000 0.772 234 P CB 0.594 32.245 31.700 -0.081 0.000 0.855 235 D N 1.220 121.606 120.400 -0.022 0.000 2.158 235 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 235 D C 1.384 177.710 176.300 0.044 0.000 0.995 235 D CA 1.608 55.615 54.000 0.011 0.000 0.846 235 D CB -0.348 40.453 40.800 0.002 0.000 0.941 235 D HN 0.458 nan 8.370 nan 0.000 0.456 236 D N -0.325 120.101 120.400 0.044 0.000 2.104 236 D HA -0.163 4.476 4.640 -0.000 0.000 0.194 236 D C 1.461 177.830 176.300 0.116 0.000 0.994 236 D CA 1.483 55.526 54.000 0.072 0.000 0.830 236 D CB -0.067 40.775 40.800 0.070 0.000 0.959 236 D HN 0.246 nan 8.370 nan 0.000 0.452 237 D N -0.336 120.149 120.400 0.142 0.000 2.144 237 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 237 D C 2.306 178.779 176.300 0.288 0.000 0.978 237 D CA 0.556 54.705 54.000 0.248 0.000 0.833 237 D CB 0.014 40.972 40.800 0.263 0.000 0.961 237 D HN 0.209 nan 8.370 nan 0.000 0.470 238 V N 1.566 121.590 119.914 0.183 0.000 2.295 238 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 238 V C 2.582 178.779 176.094 0.171 0.000 1.049 238 V CA 1.614 64.022 62.300 0.180 0.000 1.024 238 V CB -0.571 31.316 31.823 0.106 0.000 0.648 238 V HN 0.166 nan 8.190 nan 0.000 0.447 239 Q N -0.038 119.838 119.800 0.125 0.000 2.084 239 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 239 Q C 2.390 178.454 176.000 0.108 0.000 0.978 239 Q CA 1.744 57.607 55.803 0.100 0.000 0.844 239 Q CB -0.577 28.205 28.738 0.073 0.000 0.898 239 Q HN 0.735 nan 8.270 nan 0.000 0.426 240 G N 1.133 110.010 108.800 0.129 0.000 2.433 240 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 240 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 240 G C 1.373 176.344 174.900 0.117 0.000 1.186 240 G CA 0.712 45.879 45.100 0.112 0.000 0.779 240 G HN 0.271 nan 8.290 nan 0.000 0.543 241 I N 0.549 121.246 120.570 0.212 0.000 2.315 241 I HA -0.082 4.088 4.170 -0.000 0.000 0.248 241 I C 2.810 179.073 176.117 0.243 0.000 1.117 241 I CA 1.260 62.716 61.300 0.259 0.000 1.404 241 I CB -0.153 38.120 38.000 0.454 0.000 1.071 241 I HN 0.236 nan 8.210 nan 0.000 0.419 242 Q N -0.590 119.332 119.800 0.204 0.000 2.230 242 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 242 Q C 2.283 178.331 176.000 0.080 0.000 0.963 242 Q CA 1.437 57.335 55.803 0.158 0.000 0.866 242 Q CB -0.186 28.635 28.738 0.140 0.000 0.931 242 Q HN 0.671 nan 8.270 nan 0.000 0.452 243 S N -0.146 115.582 115.700 0.048 0.000 2.442 243 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 243 S C 1.683 176.238 174.600 -0.074 0.000 1.007 243 S CA 0.694 58.893 58.200 -0.001 0.000 0.965 243 S CB 0.028 63.229 63.200 0.002 0.000 0.773 243 S HN 0.158 nan 8.310 nan 0.000 0.504 244 L N -0.612 120.521 121.223 -0.150 0.000 2.200 244 L HA 0.389 4.729 4.340 -0.000 0.000 0.200 244 L C 1.448 177.998 176.870 -0.533 0.000 1.072 244 L CA 1.329 55.901 54.840 -0.446 0.000 0.787 244 L CB -0.903 40.718 42.059 -0.729 0.000 0.957 244 L HN 0.356 nan 8.230 nan 0.000 0.459 245 Y N -1.037 119.305 120.300 0.071 0.000 2.453 245 Y HA 0.579 5.129 4.550 -0.000 0.000 0.247 245 Y C 1.309 177.249 175.900 0.066 0.000 1.124 245 Y CA -0.119 58.024 58.100 0.072 0.000 1.243 245 Y CB -0.071 38.442 38.460 0.087 0.000 1.213 245 Y HN 0.120 nan 8.280 nan 0.000 0.523 246 G N 1.459 110.360 108.800 0.168 0.000 2.796 246 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.571 246 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.571 246 G C -2.922 172.066 174.900 0.147 0.000 1.370 246 G CA -0.956 44.221 45.100 0.128 0.000 0.856 246 G HN -0.004 nan 8.290 nan 0.000 0.538 247 P HA 0.475 nan 4.420 nan 0.000 0.276 247 P C 1.063 178.424 177.300 0.102 0.000 1.261 247 P CA 0.572 63.738 63.100 0.110 0.000 0.800 247 P CB 0.445 32.195 31.700 0.083 0.000 1.066 248 G N 0.000 108.859 108.800 0.099 0.000 5.446 248 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 248 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 248 G CA 0.000 45.150 45.100 0.083 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925