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 1biw_1_B DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPDS PET 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 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.814 175.800 0.024 0.000 0.967 83 F CA 0.000 58.022 58.000 0.037 0.000 1.383 83 F CB 0.000 39.023 39.000 0.038 0.000 1.145 84 R N 1.038 121.687 120.500 0.248 0.000 2.873 84 R HA 0.841 5.182 4.340 0.001 0.000 0.264 84 R C -0.574 175.883 176.300 0.262 0.000 1.026 84 R CA -0.621 55.594 56.100 0.192 0.000 1.002 84 R CB 2.314 32.703 30.300 0.149 0.000 1.174 84 R HN 0.938 nan 8.270 nan 0.000 0.488 85 T N -1.930 112.724 114.554 0.167 0.000 2.841 85 T HA 0.546 4.896 4.350 0.001 0.000 0.276 85 T C -0.101 174.519 174.700 -0.133 0.000 1.003 85 T CA -0.721 61.391 62.100 0.021 0.000 0.995 85 T CB 0.618 69.550 68.868 0.107 0.000 1.260 85 T HN 0.234 nan 8.240 nan 0.000 0.581 86 F N 0.877 120.807 119.950 -0.032 0.000 2.378 86 F HA 0.442 4.969 4.527 0.001 0.000 0.319 86 F C -1.897 173.818 175.800 -0.142 0.000 1.155 86 F CA -2.409 55.479 58.000 -0.187 0.000 1.157 86 F CB -0.109 38.756 39.000 -0.226 0.000 1.252 86 F HN 0.330 nan 8.300 nan 0.000 0.550 87 P HA -0.011 nan 4.420 nan 0.000 0.238 87 P C 0.344 177.635 177.300 -0.015 0.000 1.090 87 P CA 1.276 64.369 63.100 -0.012 0.000 0.944 87 P CB -0.457 31.216 31.700 -0.045 0.000 0.881 88 G N 4.092 112.888 108.800 -0.008 0.000 2.198 88 G HA2 -0.299 3.661 3.960 0.001 0.000 0.257 88 G HA3 -0.299 3.661 3.960 0.001 0.000 0.257 88 G C 0.490 175.377 174.900 -0.022 0.000 1.042 88 G CA -0.103 44.987 45.100 -0.017 0.000 0.791 88 G HN 0.645 nan 8.290 nan 0.000 0.502 89 I N -2.054 118.514 120.570 -0.003 0.000 6.631 89 I HA -0.154 4.016 4.170 0.001 0.000 0.126 89 I C -1.828 174.250 176.117 -0.065 0.000 1.826 89 I CA 0.187 61.474 61.300 -0.022 0.000 2.046 89 I CB -1.017 36.962 38.000 -0.036 0.000 3.516 89 I HN 0.223 nan 8.210 nan 0.000 0.172 90 P HA 0.174 nan 4.420 nan 0.000 0.264 90 P C -0.325 176.873 177.300 -0.170 0.000 1.229 90 P CA 0.319 63.328 63.100 -0.153 0.000 0.780 90 P CB 0.511 32.088 31.700 -0.205 0.000 0.808 91 K N 1.804 122.071 120.400 -0.222 0.000 2.433 91 K HA 0.515 4.836 4.320 0.001 0.000 0.252 91 K C -1.073 175.417 176.600 -0.183 0.000 1.015 91 K CA -1.138 55.037 56.287 -0.187 0.000 0.860 91 K CB 1.103 33.419 32.500 -0.308 0.000 1.359 91 K HN 0.106 nan 8.250 nan 0.000 0.452 92 W N 1.148 122.615 121.300 0.278 0.000 2.184 92 W HA 0.225 4.885 4.660 0.001 0.000 0.338 92 W C 1.137 177.752 176.519 0.160 0.000 1.257 92 W CA -0.472 56.979 57.345 0.177 0.000 1.243 92 W CB 0.706 30.229 29.460 0.104 0.000 1.122 92 W HN 0.717 nan 8.180 nan 0.000 0.585 93 R N 0.617 121.311 120.500 0.325 0.000 2.223 93 R HA 0.096 4.437 4.340 0.001 0.000 0.198 93 R C -0.113 176.290 176.300 0.172 0.000 0.984 93 R CA 0.438 56.655 56.100 0.195 0.000 1.018 93 R CB -0.634 29.735 30.300 0.115 0.000 0.945 93 R HN 0.357 nan 8.270 nan 0.000 0.479 94 K N 0.041 120.553 120.400 0.188 0.000 2.208 94 K HA 0.371 4.692 4.320 0.001 0.000 0.247 94 K C 0.072 176.692 176.600 0.034 0.000 0.953 94 K CA -0.416 55.928 56.287 0.096 0.000 0.837 94 K CB 1.741 34.283 32.500 0.069 0.000 1.131 94 K HN -0.028 nan 8.250 nan 0.000 0.431 95 T N -3.011 111.542 114.554 -0.002 0.000 3.081 95 T HA -0.059 4.291 4.350 0.001 0.000 0.255 95 T C 0.371 174.955 174.700 -0.192 0.000 1.113 95 T CA 0.287 62.331 62.100 -0.093 0.000 1.082 95 T CB -0.277 68.561 68.868 -0.050 0.000 0.939 95 T HN 0.674 nan 8.240 nan 0.000 0.506 96 H N 1.005 119.946 119.070 -0.215 0.000 2.597 96 H HA 0.508 5.065 4.556 0.001 0.000 0.303 96 H C -1.219 173.925 175.328 -0.308 0.000 1.057 96 H CA -0.840 55.050 56.048 -0.263 0.000 1.261 96 H CB 0.442 30.113 29.762 -0.151 0.000 1.397 96 H HN 0.065 nan 8.280 nan 0.000 0.461 97 L N 4.084 124.733 121.223 -0.956 0.000 2.344 97 L HA 0.275 4.615 4.340 0.001 0.000 0.272 97 L C 0.872 177.429 176.870 -0.523 0.000 1.035 97 L CA -0.598 53.796 54.840 -0.743 0.000 0.807 97 L CB 1.674 43.220 42.059 -0.855 0.000 1.237 97 L HN 0.668 nan 8.230 nan 0.000 0.442 98 T N -0.934 113.444 114.554 -0.294 0.000 2.925 98 T HA 0.713 5.064 4.350 0.001 0.000 0.285 98 T C -0.690 174.030 174.700 0.035 0.000 1.021 98 T CA -0.593 61.440 62.100 -0.112 0.000 1.042 98 T CB 1.358 70.163 68.868 -0.105 0.000 1.037 98 T HN 0.465 nan 8.240 nan 0.000 0.481 99 Y N 0.003 120.254 120.300 -0.082 0.000 2.477 99 Y HA 0.808 5.358 4.550 0.001 0.000 0.347 99 Y C -0.602 175.231 175.900 -0.112 0.000 0.981 99 Y CA -1.538 56.515 58.100 -0.079 0.000 1.033 99 Y CB 1.739 40.160 38.460 -0.065 0.000 1.245 99 Y HN 0.922 nan 8.280 nan 0.000 0.455 100 R N 4.549 125.031 120.500 -0.030 0.000 2.513 100 R HA 0.616 4.956 4.340 0.001 0.000 0.301 100 R C -1.948 174.354 176.300 0.003 0.000 0.968 100 R CA -0.659 55.376 56.100 -0.109 0.000 0.872 100 R CB 1.117 31.366 30.300 -0.085 0.000 1.177 100 R HN 0.930 nan 8.270 nan 0.000 0.444 101 I N 6.370 126.923 120.570 -0.029 0.000 2.269 101 I HA 0.099 4.269 4.170 0.001 0.000 0.293 101 I C 1.178 177.224 176.117 -0.118 0.000 1.106 101 I CA -0.512 60.735 61.300 -0.088 0.000 1.248 101 I CB 1.445 39.337 38.000 -0.181 0.000 1.444 101 I HN 0.549 nan 8.210 nan 0.000 0.497 102 V N 4.120 124.002 119.914 -0.053 0.000 2.490 102 V HA -0.163 3.958 4.120 0.001 0.000 0.250 102 V C 0.744 176.847 176.094 0.015 0.000 1.061 102 V CA 1.338 63.639 62.300 0.002 0.000 1.064 102 V CB -1.552 30.295 31.823 0.040 0.000 0.670 102 V HN 1.007 nan 8.190 nan 0.000 0.461 103 N N -2.053 116.622 118.700 -0.041 0.000 3.039 103 N HA 0.350 5.090 4.740 0.001 0.000 0.257 103 N C -1.547 173.911 175.510 -0.087 0.000 1.497 103 N CA -0.987 52.075 53.050 0.020 0.000 0.861 103 N CB 1.204 39.772 38.487 0.134 0.000 1.479 103 N HN 0.071 nan 8.380 nan 0.000 0.547 104 Y N -1.276 119.128 120.300 0.173 0.000 2.524 104 Y HA 0.535 5.086 4.550 0.001 0.000 0.344 104 Y C 0.597 176.327 175.900 -0.282 0.000 1.012 104 Y CA -0.821 57.292 58.100 0.022 0.000 1.068 104 Y CB 2.384 40.842 38.460 -0.003 0.000 1.249 104 Y HN 0.598 nan 8.280 nan 0.000 0.468 105 T N 3.295 117.448 114.554 -0.668 0.000 2.897 105 T HA 0.162 4.512 4.350 0.001 0.000 0.294 105 T C -1.662 172.882 174.700 -0.259 0.000 1.004 105 T CA -1.707 59.951 62.100 -0.737 0.000 1.106 105 T CB 0.742 68.868 68.868 -1.236 0.000 0.949 105 T HN 0.438 nan 8.240 nan 0.000 0.520 106 P HA -0.100 nan 4.420 nan 0.000 0.217 106 P C 0.886 178.149 177.300 -0.061 0.000 1.151 106 P CA 1.037 64.097 63.100 -0.067 0.000 0.849 106 P CB 0.135 31.815 31.700 -0.033 0.000 0.787 107 D N -0.798 119.565 120.400 -0.063 0.000 2.097 107 D HA -0.069 4.572 4.640 0.001 0.000 0.195 107 D C 1.070 177.363 176.300 -0.011 0.000 0.989 107 D CA 1.016 55.006 54.000 -0.016 0.000 0.827 107 D CB -0.520 40.307 40.800 0.046 0.000 0.966 107 D HN 0.210 nan 8.370 nan 0.000 0.456 108 L N 0.593 121.799 121.223 -0.028 0.000 2.313 108 L HA 0.391 4.731 4.340 0.001 0.000 0.268 108 L C -2.127 174.726 176.870 -0.028 0.000 1.010 108 L CA -2.084 52.752 54.840 -0.007 0.000 0.814 108 L CB 1.826 43.899 42.059 0.022 0.000 1.304 108 L HN -0.122 nan 8.230 nan 0.000 0.441 109 P HA 0.145 nan 4.420 nan 0.000 0.274 109 P C -0.384 176.880 177.300 -0.061 0.000 1.237 109 P CA -0.461 62.608 63.100 -0.051 0.000 0.793 109 P CB 0.892 32.567 31.700 -0.041 0.000 0.977 110 K N 0.934 121.234 120.400 -0.166 0.000 2.044 110 K HA -0.193 4.127 4.320 0.001 0.000 0.210 110 K C 1.642 178.203 176.600 -0.065 0.000 1.049 110 K CA 2.209 58.317 56.287 -0.298 0.000 0.927 110 K CB -0.612 31.475 32.500 -0.688 0.000 0.713 110 K HN 0.638 nan 8.250 nan 0.000 0.443 111 D N 1.262 121.633 120.400 -0.048 0.000 2.133 111 D HA -0.234 4.407 4.640 0.001 0.000 0.192 111 D C 1.875 178.203 176.300 0.046 0.000 1.001 111 D CA 1.647 55.655 54.000 0.013 0.000 0.844 111 D CB -0.234 40.565 40.800 -0.002 0.000 0.944 111 D HN 0.204 nan 8.370 nan 0.000 0.447 112 A N 1.162 124.005 122.820 0.038 0.000 1.902 112 A HA -0.067 4.253 4.320 0.001 0.000 0.217 112 A C 2.781 180.415 177.584 0.084 0.000 1.181 112 A CA 1.835 53.903 52.037 0.053 0.000 0.623 112 A CB -0.832 18.194 19.000 0.044 0.000 0.818 112 A HN 0.241 nan 8.150 nan 0.000 0.443 113 V N 0.816 120.806 119.914 0.127 0.000 2.255 113 V HA -0.305 3.815 4.120 0.001 0.000 0.247 113 V C 2.172 178.364 176.094 0.163 0.000 1.051 113 V CA 2.356 64.767 62.300 0.184 0.000 1.018 113 V CB -1.164 30.866 31.823 0.346 0.000 0.641 113 V HN 0.471 nan 8.190 nan 0.000 0.445 114 D N 0.516 121.048 120.400 0.220 0.000 2.103 114 D HA -0.154 4.486 4.640 0.001 0.000 0.190 114 D C 2.461 178.826 176.300 0.108 0.000 0.997 114 D CA 1.949 56.063 54.000 0.190 0.000 0.833 114 D CB -0.552 40.365 40.800 0.194 0.000 0.961 114 D HN 0.373 nan 8.370 nan 0.000 0.447 115 S N -0.052 115.697 115.700 0.082 0.000 2.383 115 S HA -0.165 4.306 4.470 0.001 0.000 0.229 115 S C 2.012 176.632 174.600 0.033 0.000 1.030 115 S CA 1.140 59.367 58.200 0.045 0.000 1.002 115 S CB -0.285 62.930 63.200 0.026 0.000 0.829 115 S HN 0.390 nan 8.310 nan 0.000 0.467 116 A N 1.064 123.914 122.820 0.049 0.000 1.898 116 A HA -0.036 4.285 4.320 0.001 0.000 0.216 116 A C 2.320 179.932 177.584 0.048 0.000 1.181 116 A CA 1.527 53.613 52.037 0.083 0.000 0.620 116 A CB -0.878 18.163 19.000 0.067 0.000 0.819 116 A HN 0.353 nan 8.150 nan 0.000 0.442 117 V N 0.274 120.161 119.914 -0.045 0.000 2.255 117 V HA -0.328 3.793 4.120 0.001 0.000 0.247 117 V C 2.335 178.315 176.094 -0.189 0.000 1.051 117 V CA 2.364 64.583 62.300 -0.135 0.000 1.018 117 V CB -1.219 30.505 31.823 -0.165 0.000 0.641 117 V HN 0.640 nan 8.190 nan 0.000 0.445 118 E N 0.206 120.349 120.200 -0.094 0.000 2.086 118 E HA -0.329 4.021 4.350 0.001 0.000 0.200 118 E C 2.265 178.820 176.600 -0.076 0.000 1.012 118 E CA 1.904 58.258 56.400 -0.078 0.000 0.812 118 E CB -0.240 29.473 29.700 0.022 0.000 0.743 118 E HN 0.505 nan 8.360 nan 0.000 0.453 119 K N 0.227 120.615 120.400 -0.020 0.000 2.097 119 K HA -0.058 4.262 4.320 0.001 0.000 0.205 119 K C 1.891 178.575 176.600 0.140 0.000 1.050 119 K CA 1.067 57.357 56.287 0.005 0.000 0.938 119 K CB -0.144 32.297 32.500 -0.100 0.000 0.718 119 K HN 0.130 nan 8.250 nan 0.000 0.442 120 A N 0.525 123.441 122.820 0.161 0.000 1.930 120 A HA -0.104 4.217 4.320 0.001 0.000 0.217 120 A C 2.046 179.605 177.584 -0.041 0.000 1.175 120 A CA 1.177 53.248 52.037 0.056 0.000 0.627 120 A CB -0.553 18.396 19.000 -0.085 0.000 0.815 120 A HN 0.169 nan 8.150 nan 0.000 0.443 121 L N -0.666 120.414 121.223 -0.239 0.000 1.994 121 L HA -0.204 4.137 4.340 0.001 0.000 0.208 121 L C 2.533 179.303 176.870 -0.168 0.000 1.071 121 L CA 1.954 56.495 54.840 -0.498 0.000 0.745 121 L CB -0.470 41.040 42.059 -0.915 0.000 0.892 121 L HN 0.413 nan 8.230 nan 0.000 0.431 122 K N 0.055 120.407 120.400 -0.080 0.000 2.090 122 K HA -0.284 4.037 4.320 0.001 0.000 0.218 122 K C 1.898 178.524 176.600 0.043 0.000 1.055 122 K CA 2.518 58.822 56.287 0.028 0.000 0.941 122 K CB -0.283 32.222 32.500 0.009 0.000 0.722 122 K HN 0.142 nan 8.250 nan 0.000 0.458 123 V N -0.607 119.302 119.914 -0.007 0.000 2.453 123 V HA -0.264 3.856 4.120 0.001 0.000 0.252 123 V C 1.829 177.800 176.094 -0.205 0.000 1.068 123 V CA 2.212 64.442 62.300 -0.117 0.000 1.070 123 V CB -0.708 31.038 31.823 -0.130 0.000 0.664 123 V HN 0.462 nan 8.190 nan 0.000 0.461 124 W N -0.290 121.066 121.300 0.093 0.000 2.576 124 W HA 0.102 4.762 4.660 0.001 0.000 0.275 124 W C 2.418 179.022 176.519 0.140 0.000 1.241 124 W CA 0.371 57.785 57.345 0.114 0.000 1.328 124 W CB -0.105 29.422 29.460 0.112 0.000 1.092 124 W HN 0.128 nan 8.180 nan 0.000 0.586 125 E N 1.208 121.650 120.200 0.404 0.000 2.021 125 E HA -0.291 4.060 4.350 0.001 0.000 0.200 125 E C 1.770 178.471 176.600 0.168 0.000 1.015 125 E CA 1.997 58.569 56.400 0.288 0.000 0.824 125 E CB -0.240 29.632 29.700 0.287 0.000 0.762 125 E HN 0.325 nan 8.360 nan 0.000 0.454 126 E N -0.433 119.842 120.200 0.125 0.000 2.197 126 E HA -0.240 4.110 4.350 0.001 0.000 0.205 126 E C 1.817 178.464 176.600 0.079 0.000 1.029 126 E CA 1.731 58.178 56.400 0.080 0.000 0.828 126 E CB -0.123 29.604 29.700 0.046 0.000 0.737 126 E HN 0.294 nan 8.360 nan 0.000 0.464 127 V N -1.920 118.059 119.914 0.108 0.000 3.214 127 V HA 0.240 4.361 4.120 0.001 0.000 0.330 127 V C 0.165 176.342 176.094 0.140 0.000 1.403 127 V CA 0.333 62.697 62.300 0.107 0.000 1.143 127 V CB 0.095 31.973 31.823 0.092 0.000 1.098 127 V HN 0.189 nan 8.190 nan 0.000 0.463 128 T N -3.447 111.191 114.554 0.140 0.000 2.696 128 T HA 0.580 4.931 4.350 0.001 0.000 0.291 128 T C -2.708 172.036 174.700 0.073 0.000 1.095 128 T CA -0.819 61.356 62.100 0.126 0.000 1.026 128 T CB 1.571 70.524 68.868 0.142 0.000 1.390 128 T HN -0.007 nan 8.240 nan 0.000 0.513 129 P HA 0.289 nan 4.420 nan 0.000 0.253 129 P C 0.016 177.280 177.300 -0.060 0.000 1.260 129 P CA -0.182 62.926 63.100 0.014 0.000 0.800 129 P CB -0.073 31.650 31.700 0.039 0.000 1.162 130 L N 0.675 121.815 121.223 -0.138 0.000 2.371 130 L HA 0.291 4.632 4.340 0.001 0.000 0.272 130 L C 1.037 177.729 176.870 -0.296 0.000 1.124 130 L CA 0.003 54.648 54.840 -0.325 0.000 0.816 130 L CB 0.865 42.609 42.059 -0.525 0.000 1.129 130 L HN -0.029 nan 8.230 nan 0.000 0.448 131 T N -1.276 113.041 114.554 -0.394 0.000 2.930 131 T HA 0.718 5.069 4.350 0.001 0.000 0.290 131 T C -0.655 173.597 174.700 -0.747 0.000 1.052 131 T CA -0.722 61.210 62.100 -0.280 0.000 1.017 131 T CB 1.585 70.514 68.868 0.102 0.000 1.137 131 T HN 0.114 nan 8.240 nan 0.000 0.511 132 F N -0.145 119.741 119.950 -0.106 0.000 2.561 132 F HA 0.780 5.308 4.527 0.001 0.000 0.321 132 F C 0.504 176.317 175.800 0.023 0.000 1.065 132 F CA -0.810 57.090 58.000 -0.166 0.000 0.934 132 F CB 2.625 41.602 39.000 -0.039 0.000 1.215 132 F HN 0.639 nan 8.300 nan 0.000 0.471 133 S N 0.750 116.541 115.700 0.152 0.000 2.541 133 S HA 0.500 4.971 4.470 0.001 0.000 0.271 133 S C -1.182 173.306 174.600 -0.187 0.000 1.133 133 S CA -0.793 57.499 58.200 0.154 0.000 0.876 133 S CB 2.058 65.419 63.200 0.269 0.000 1.105 133 S HN 0.635 nan 8.310 nan 0.000 0.470 134 R N 2.700 122.951 120.500 -0.416 0.000 2.254 134 R HA 0.565 4.905 4.340 0.001 0.000 0.318 134 R C -1.193 174.694 176.300 -0.688 0.000 1.031 134 R CA -0.336 55.212 56.100 -0.920 0.000 0.905 134 R CB 0.392 30.146 30.300 -0.910 0.000 1.050 134 R HN 0.563 nan 8.270 nan 0.000 0.456 135 L N 4.795 125.594 121.223 -0.708 0.000 2.317 135 L HA 0.307 4.648 4.340 0.001 0.000 0.281 135 L C -0.180 176.318 176.870 -0.621 0.000 1.024 135 L CA -0.549 54.003 54.840 -0.480 0.000 0.810 135 L CB 1.633 43.539 42.059 -0.255 0.000 1.240 135 L HN 0.817 nan 8.230 nan 0.000 0.427 136 Y N 0.196 120.466 120.300 -0.050 0.000 2.497 136 Y HA 0.079 4.629 4.550 0.001 0.000 0.265 136 Y C 0.816 176.717 175.900 0.001 0.000 1.111 136 Y CA -0.416 57.675 58.100 -0.016 0.000 1.288 136 Y CB 0.618 39.079 38.460 0.001 0.000 1.082 136 Y HN 0.571 nan 8.280 nan 0.000 0.536 137 E N -1.247 119.012 120.200 0.099 0.000 2.445 137 E HA 0.610 4.960 4.350 0.001 0.000 0.273 137 E C 0.258 176.872 176.600 0.024 0.000 0.961 137 E CA -0.806 55.633 56.400 0.065 0.000 0.807 137 E CB 1.821 31.567 29.700 0.076 0.000 1.362 137 E HN 0.069 nan 8.360 nan 0.000 0.453 138 G N 0.542 109.357 108.800 0.025 0.000 2.697 138 G HA2 -0.233 3.728 3.960 0.001 0.000 0.240 138 G HA3 -0.233 3.728 3.960 0.001 0.000 0.240 138 G C -0.793 174.110 174.900 0.004 0.000 1.346 138 G CA 0.189 45.297 45.100 0.013 0.000 0.887 138 G HN 0.634 nan 8.290 nan 0.000 0.569 139 E N -0.182 120.019 120.200 0.002 0.000 2.204 139 E HA 0.716 5.067 4.350 0.001 0.000 0.276 139 E C 0.529 177.123 176.600 -0.010 0.000 0.974 139 E CA 0.448 56.849 56.400 0.001 0.000 0.815 139 E CB 1.580 31.286 29.700 0.009 0.000 1.119 139 E HN 1.179 nan 8.360 nan 0.000 0.393 140 A N 2.496 125.310 122.820 -0.010 0.000 2.384 140 A HA 0.374 4.694 4.320 0.001 0.000 0.312 140 A C 0.266 177.841 177.584 -0.015 0.000 1.113 140 A CA -0.612 51.408 52.037 -0.029 0.000 0.779 140 A CB 0.891 19.864 19.000 -0.045 0.000 1.307 140 A HN 0.678 nan 8.150 nan 0.000 0.436 141 D N 0.338 120.693 120.400 -0.075 0.000 2.106 141 D HA -0.123 4.517 4.640 0.001 0.000 0.191 141 D C 0.333 176.630 176.300 -0.006 0.000 0.997 141 D CA 1.866 55.795 54.000 -0.119 0.000 0.834 141 D CB -0.034 40.443 40.800 -0.539 0.000 0.956 141 D HN 0.531 nan 8.370 nan 0.000 0.448 142 I N 2.017 122.577 120.570 -0.016 0.000 2.307 142 I HA 0.089 4.259 4.170 0.001 0.000 0.287 142 I C -0.053 176.114 176.117 0.085 0.000 1.054 142 I CA -0.329 61.010 61.300 0.065 0.000 1.218 142 I CB 0.888 38.923 38.000 0.058 0.000 1.398 142 I HN -0.248 nan 8.210 nan 0.000 0.475 143 M N 7.398 127.047 119.600 0.083 0.000 2.084 143 M HA 0.442 4.923 4.480 0.001 0.000 0.351 143 M C -0.371 176.000 176.300 0.118 0.000 1.240 143 M CA -0.101 55.253 55.300 0.090 0.000 1.083 143 M CB 0.882 33.538 32.600 0.093 0.000 1.593 143 M HN 0.397 nan 8.290 nan 0.000 0.463 144 I N 3.118 123.747 120.570 0.098 0.000 2.362 144 I HA 0.402 4.573 4.170 0.001 0.000 0.289 144 I C 0.182 176.320 176.117 0.036 0.000 0.994 144 I CA -0.287 61.069 61.300 0.094 0.000 1.158 144 I CB 1.581 39.617 38.000 0.061 0.000 1.315 144 I HN 0.749 nan 8.210 nan 0.000 0.451 145 S N 5.351 121.095 115.700 0.074 0.000 2.607 145 S HA 0.676 5.147 4.470 0.001 0.000 0.273 145 S C -1.011 173.504 174.600 -0.142 0.000 1.148 145 S CA -0.799 57.398 58.200 -0.005 0.000 0.833 145 S CB 1.651 64.900 63.200 0.081 0.000 1.130 145 S HN 0.265 nan 8.310 nan 0.000 0.470 146 F N 0.839 120.820 119.950 0.051 0.000 2.399 146 F HA 0.785 5.313 4.527 0.001 0.000 0.334 146 F C 0.682 176.491 175.800 0.015 0.000 1.097 146 F CA -0.119 57.901 58.000 0.034 0.000 1.076 146 F CB 1.934 40.923 39.000 -0.018 0.000 1.162 146 F HN 0.979 nan 8.300 nan 0.000 0.495 147 A N 2.316 125.244 122.820 0.180 0.000 2.437 147 A HA 0.722 5.043 4.320 0.001 0.000 0.293 147 A C -1.668 175.981 177.584 0.108 0.000 1.038 147 A CA -0.658 51.393 52.037 0.022 0.000 0.708 147 A CB 1.064 19.853 19.000 -0.351 0.000 1.251 147 A HN 0.485 nan 8.150 nan 0.000 0.409 148 V N 3.488 123.485 119.914 0.137 0.000 2.398 148 V HA 0.606 4.727 4.120 0.001 0.000 0.286 148 V C 1.036 177.291 176.094 0.268 0.000 1.026 148 V CA -0.376 62.035 62.300 0.184 0.000 0.868 148 V CB 0.971 32.874 31.823 0.133 0.000 0.982 148 V HN 1.195 nan 8.190 nan 0.000 0.443 149 R N 2.784 123.486 120.500 0.336 0.000 3.869 149 R HA -0.230 4.110 4.340 0.001 0.000 0.424 149 R C 0.481 177.018 176.300 0.394 0.000 0.241 149 R CA 1.965 58.261 56.100 0.326 0.000 1.351 149 R CB -0.822 29.598 30.300 0.201 0.000 0.979 149 R HN 0.808 nan 8.270 nan 0.000 0.572 150 E N 1.788 122.140 120.200 0.253 0.000 2.265 150 E HA 0.018 4.368 4.350 0.001 0.000 0.272 150 E C 0.352 177.096 176.600 0.241 0.000 1.067 150 E CA 0.546 57.060 56.400 0.190 0.000 0.900 150 E CB 0.349 30.107 29.700 0.097 0.000 1.017 150 E HN 0.654 nan 8.360 nan 0.000 0.431 151 H N 1.644 120.746 119.070 0.054 0.000 3.170 151 H HA 0.279 4.835 4.556 0.001 0.000 0.264 151 H C 1.047 176.379 175.328 0.008 0.000 1.113 151 H CA 0.420 56.486 56.048 0.030 0.000 1.194 151 H CB 1.173 30.937 29.762 0.005 0.000 1.553 151 H HN 0.650 nan 8.280 nan 0.000 0.538 152 G N 1.507 110.222 108.800 -0.142 0.000 2.227 152 G HA2 -0.219 3.741 3.960 0.001 0.000 0.168 152 G HA3 -0.219 3.741 3.960 0.001 0.000 0.168 152 G C -0.321 174.511 174.900 -0.113 0.000 1.006 152 G CA 0.133 45.185 45.100 -0.079 0.000 0.684 152 G HN 0.657 nan 8.290 nan 0.000 0.489 153 D N -0.527 119.727 120.400 -0.243 0.000 2.616 153 D HA 0.644 5.284 4.640 0.001 0.000 0.260 153 D C 0.836 177.145 176.300 0.014 0.000 1.158 153 D CA -1.324 52.609 54.000 -0.112 0.000 1.085 153 D CB -0.175 40.630 40.800 0.009 0.000 1.222 153 D HN -0.150 nan 8.370 nan 0.000 0.626 154 F N -1.525 118.308 119.950 -0.195 0.000 2.802 154 F HA 0.154 4.681 4.527 0.001 0.000 0.300 154 F C -0.061 175.275 175.800 -0.775 0.000 1.168 154 F CA -0.318 57.375 58.000 -0.512 0.000 1.433 154 F CB -1.002 37.586 39.000 -0.688 0.000 1.115 154 F HN 0.171 nan 8.300 nan 0.000 0.582 155 Y N 0.170 120.487 120.300 0.029 0.000 2.749 155 Y HA 0.425 4.976 4.550 0.001 0.000 0.343 155 Y C -2.473 173.435 175.900 0.014 0.000 1.015 155 Y CA -3.806 54.292 58.100 -0.003 0.000 1.270 155 Y CB 0.176 38.552 38.460 -0.139 0.000 1.097 155 Y HN -0.154 nan 8.280 nan 0.000 0.571 156 P HA -0.005 nan 4.420 nan 0.000 0.267 156 P C -0.242 177.200 177.300 0.237 0.000 1.200 156 P CA 0.266 63.453 63.100 0.143 0.000 0.772 156 P CB 0.668 32.437 31.700 0.116 0.000 0.855 157 F N 1.025 121.210 119.950 0.391 0.000 2.406 157 F HA 0.141 4.669 4.527 0.001 0.000 0.327 157 F C 1.215 177.105 175.800 0.149 0.000 1.153 157 F CA -0.290 57.839 58.000 0.215 0.000 1.218 157 F CB 0.460 39.516 39.000 0.092 0.000 1.215 157 F HN 0.322 nan 8.300 nan 0.000 0.570 158 D N 0.602 121.234 120.400 0.387 0.000 2.177 158 D HA 0.399 5.040 4.640 0.001 0.000 0.247 158 D C 0.506 176.887 176.300 0.136 0.000 1.063 158 D CA -0.617 53.508 54.000 0.209 0.000 0.867 158 D CB 1.113 42.012 40.800 0.165 0.000 1.168 158 D HN 0.570 nan 8.370 nan 0.000 0.445 159 G N 1.303 110.159 108.800 0.094 0.000 2.190 159 G HA2 0.100 4.060 3.960 0.001 0.000 0.295 159 G HA3 0.100 4.060 3.960 0.001 0.000 0.295 159 G C -1.954 172.943 174.900 -0.005 0.000 1.507 159 G CA -0.770 44.359 45.100 0.048 0.000 1.034 159 G HN 0.507 nan 8.290 nan 0.000 0.483 160 P HA 0.318 nan 4.420 nan 0.000 0.258 160 P C 0.582 177.848 177.300 -0.057 0.000 1.187 160 P CA 1.587 64.653 63.100 -0.057 0.000 0.767 160 P CB 0.223 31.896 31.700 -0.044 0.000 0.770 161 G N 3.350 112.094 108.800 -0.094 0.000 2.582 161 G HA2 -0.209 3.751 3.960 0.001 0.000 0.222 161 G HA3 -0.209 3.751 3.960 0.001 0.000 0.222 161 G C 0.182 175.054 174.900 -0.047 0.000 1.311 161 G CA -0.086 44.971 45.100 -0.072 0.000 0.915 161 G HN 0.472 nan 8.290 nan 0.000 0.528 162 N N -1.654 117.032 118.700 -0.022 0.000 1.537 162 N HA -0.295 4.446 4.740 0.001 0.000 0.143 162 N C 1.003 176.516 175.510 0.005 0.000 0.407 162 N CA 2.514 55.566 53.050 0.004 0.000 1.184 162 N CB -1.362 37.148 38.487 0.037 0.000 1.383 162 N HN 1.656 nan 8.380 nan 0.000 0.425 163 V N 1.957 121.903 119.914 0.054 0.000 2.508 163 V HA 0.135 4.256 4.120 0.001 0.000 0.281 163 V C 1.474 177.554 176.094 -0.023 0.000 1.041 163 V CA 0.092 62.438 62.300 0.076 0.000 1.016 163 V CB 0.677 32.628 31.823 0.213 0.000 0.984 163 V HN 0.345 nan 8.190 nan 0.000 0.478 164 L N 3.430 124.628 121.223 -0.041 0.000 2.463 164 L HA 0.599 4.940 4.340 0.001 0.000 0.219 164 L C 0.846 177.730 176.870 0.024 0.000 1.088 164 L CA 0.863 55.651 54.840 -0.087 0.000 0.849 164 L CB 0.034 42.027 42.059 -0.109 0.000 1.012 164 L HN 0.824 nan 8.230 nan 0.000 0.468 165 A N -0.683 122.149 122.820 0.020 0.000 2.567 165 A HA 0.576 4.897 4.320 0.001 0.000 0.291 165 A C -1.555 176.150 177.584 0.202 0.000 1.048 165 A CA -0.612 51.428 52.037 0.005 0.000 0.661 165 A CB 0.833 19.775 19.000 -0.097 0.000 1.288 165 A HN 0.307 nan 8.150 nan 0.000 0.424 166 H N -0.815 118.367 119.070 0.186 0.000 2.996 166 H HA 0.881 5.438 4.556 0.001 0.000 0.368 166 H C -0.708 174.426 175.328 -0.324 0.000 1.185 166 H CA -0.581 55.434 56.048 -0.056 0.000 1.160 166 H CB 1.770 31.464 29.762 -0.113 0.000 1.820 166 H HN 1.647 nan 8.280 nan 0.000 0.547 167 A N 1.856 124.528 122.820 -0.247 0.000 2.569 167 A HA 0.606 4.926 4.320 0.001 0.000 0.290 167 A C -2.203 175.000 177.584 -0.634 0.000 1.136 167 A CA -0.856 50.946 52.037 -0.391 0.000 0.710 167 A CB 1.683 20.633 19.000 -0.084 0.000 1.303 167 A HN 0.580 nan 8.150 nan 0.000 0.413 168 Y N 0.552 120.724 120.300 -0.214 0.000 2.341 168 Y HA 0.580 5.130 4.550 0.001 0.000 0.338 168 Y C 0.947 176.668 175.900 -0.298 0.000 0.965 168 Y CA -0.031 57.880 58.100 -0.316 0.000 1.108 168 Y CB 1.747 40.016 38.460 -0.319 0.000 1.180 168 Y HN 1.009 nan 8.280 nan 0.000 0.458 169 A N 5.015 127.539 122.820 -0.495 0.000 2.639 169 A HA 0.064 4.384 4.320 0.001 0.000 0.229 169 A C -2.401 174.958 177.584 -0.375 0.000 1.062 169 A CA -0.752 50.900 52.037 -0.642 0.000 0.761 169 A CB -0.579 17.647 19.000 -1.291 0.000 0.988 169 A HN 0.514 nan 8.150 nan 0.000 0.510 170 P HA 0.364 nan 4.420 nan 0.000 0.267 170 P C 0.576 177.378 177.300 -0.830 0.000 1.195 170 P CA 1.579 64.097 63.100 -0.970 0.000 0.773 170 P CB 0.414 31.360 31.700 -1.258 0.000 0.837 171 G N 1.222 109.381 108.800 -1.067 0.000 2.351 171 G HA2 0.152 4.112 3.960 0.001 0.000 0.353 171 G HA3 0.152 4.112 3.960 0.001 0.000 0.353 171 G C -3.312 171.465 174.900 -0.205 0.000 1.358 171 G CA -0.891 43.909 45.100 -0.500 0.000 0.995 171 G HN 0.404 nan 8.290 nan 0.000 0.611 172 P HA 0.504 nan 4.420 nan 0.000 0.274 172 P C 1.285 178.553 177.300 -0.053 0.000 1.256 172 P CA 1.482 64.570 63.100 -0.020 0.000 0.795 172 P CB 0.892 32.572 31.700 -0.034 0.000 1.038 173 G N 1.317 110.102 108.800 -0.026 0.000 2.596 173 G HA2 -0.384 3.577 3.960 0.001 0.000 0.304 173 G HA3 -0.384 3.577 3.960 0.001 0.000 0.304 173 G C 0.887 175.724 174.900 -0.105 0.000 1.189 173 G CA 0.489 45.547 45.100 -0.070 0.000 0.986 173 G HN 0.533 nan 8.290 nan 0.000 0.548 174 I N 2.964 123.398 120.570 -0.227 0.000 2.530 174 I HA 0.032 4.203 4.170 0.001 0.000 0.257 174 I C 1.287 177.144 176.117 -0.433 0.000 1.179 174 I CA 0.930 61.988 61.300 -0.404 0.000 1.440 174 I CB -0.809 36.800 38.000 -0.652 0.000 1.087 174 I HN 0.491 nan 8.210 nan 0.000 0.440 175 N N 0.312 118.846 118.700 -0.276 0.000 2.453 175 N HA 0.400 5.140 4.740 0.001 0.000 0.253 175 N C 1.114 176.665 175.510 0.067 0.000 1.252 175 N CA 1.021 53.985 53.050 -0.143 0.000 0.917 175 N CB 0.290 38.649 38.487 -0.213 0.000 1.117 175 N HN 0.288 nan 8.380 nan 0.000 0.442 176 G N -0.240 108.665 108.800 0.174 0.000 2.304 176 G HA2 -0.272 3.689 3.960 0.001 0.000 0.252 176 G HA3 -0.272 3.689 3.960 0.001 0.000 0.252 176 G C -0.346 174.693 174.900 0.231 0.000 1.014 176 G CA 0.258 45.612 45.100 0.424 0.000 0.619 176 G HN 0.598 nan 8.290 nan 0.000 0.525 177 D N 0.749 121.247 120.400 0.163 0.000 2.294 177 D HA 0.727 5.367 4.640 0.001 0.000 0.250 177 D C 0.343 176.629 176.300 -0.023 0.000 1.058 177 D CA 0.766 54.818 54.000 0.086 0.000 0.950 177 D CB 1.541 42.364 40.800 0.040 0.000 1.158 177 D HN 0.911 nan 8.370 nan 0.000 0.453 178 A N 1.229 123.981 122.820 -0.113 0.000 2.359 178 A HA 0.545 4.866 4.320 0.001 0.000 0.303 178 A C -1.315 176.114 177.584 -0.258 0.000 1.066 178 A CA -0.627 51.263 52.037 -0.245 0.000 0.730 178 A CB 0.606 19.519 19.000 -0.144 0.000 1.211 178 A HN 0.676 nan 8.150 nan 0.000 0.439 179 H N 1.046 119.917 119.070 -0.331 0.000 2.547 179 H HA 0.511 5.068 4.556 0.001 0.000 0.342 179 H C -1.531 173.463 175.328 -0.557 0.000 1.048 179 H CA -0.464 55.431 56.048 -0.256 0.000 1.204 179 H CB 1.689 31.518 29.762 0.111 0.000 1.493 179 H HN 0.577 nan 8.280 nan 0.000 0.511 180 F N 1.413 121.268 119.950 -0.159 0.000 2.415 180 F HA 0.087 4.614 4.527 0.001 0.000 0.348 180 F C 0.610 176.252 175.800 -0.263 0.000 1.119 180 F CA -0.914 56.850 58.000 -0.394 0.000 1.069 180 F CB 0.955 39.295 39.000 -1.101 0.000 1.124 180 F HN 0.520 nan 8.300 nan 0.000 0.472 181 D N 2.920 123.119 120.400 -0.336 0.000 2.349 181 D HA -0.066 4.575 4.640 0.001 0.000 0.266 181 D C 0.704 177.176 176.300 0.286 0.000 1.293 181 D CA 0.483 54.169 54.000 -0.522 0.000 0.926 181 D CB 0.463 40.690 40.800 -0.955 0.000 1.090 181 D HN 0.491 nan 8.370 nan 0.000 0.502 182 D N 2.369 122.925 120.400 0.260 0.000 2.363 182 D HA -0.088 4.553 4.640 0.001 0.000 0.220 182 D C 0.533 176.918 176.300 0.142 0.000 0.994 182 D CA 0.192 54.422 54.000 0.384 0.000 0.890 182 D CB 0.368 41.343 40.800 0.292 0.000 0.906 182 D HN 0.418 nan 8.370 nan 0.000 0.530 183 D N 0.645 121.066 120.400 0.035 0.000 2.371 183 D HA -0.056 4.584 4.640 0.001 0.000 0.221 183 D C 0.618 176.841 176.300 -0.128 0.000 0.986 183 D CA 0.538 54.519 54.000 -0.032 0.000 0.899 183 D CB 0.240 41.029 40.800 -0.019 0.000 0.902 183 D HN 0.343 nan 8.370 nan 0.000 0.530 184 E N 0.320 120.389 120.200 -0.219 0.000 2.342 184 E HA 0.156 4.507 4.350 0.001 0.000 0.257 184 E C 0.138 176.421 176.600 -0.528 0.000 1.150 184 E CA -0.383 55.724 56.400 -0.489 0.000 0.926 184 E CB 0.481 29.640 29.700 -0.902 0.000 1.074 184 E HN -0.075 nan 8.360 nan 0.000 0.449 185 Q N 0.807 120.275 119.800 -0.554 0.000 2.430 185 Q HA 0.185 4.526 4.340 0.001 0.000 0.245 185 Q C -1.685 174.048 176.000 -0.444 0.000 1.021 185 Q CA -0.223 55.353 55.803 -0.379 0.000 0.867 185 Q CB 0.174 28.791 28.738 -0.202 0.000 1.210 185 Q HN 0.337 nan 8.270 nan 0.000 0.487 186 W N 2.717 123.992 121.300 -0.041 0.000 2.287 186 W HA 0.458 5.119 4.660 0.001 0.000 0.313 186 W C 0.231 176.738 176.519 -0.021 0.000 1.267 186 W CA -0.365 56.965 57.345 -0.025 0.000 1.201 186 W CB 1.340 30.805 29.460 0.010 0.000 1.196 186 W HN 0.340 nan 8.180 nan 0.000 0.536 187 T N 2.168 116.847 114.554 0.209 0.000 2.906 187 T HA 0.148 4.498 4.350 0.001 0.000 0.295 187 T C 0.777 175.565 174.700 0.146 0.000 1.061 187 T CA -0.893 61.283 62.100 0.127 0.000 1.000 187 T CB 1.972 70.882 68.868 0.069 0.000 1.103 187 T HN 0.491 nan 8.240 nan 0.000 0.486 188 K N 0.768 121.230 120.400 0.103 0.000 2.296 188 K HA -0.006 4.315 4.320 0.001 0.000 0.200 188 K C 0.406 177.058 176.600 0.087 0.000 1.048 188 K CA 1.160 57.501 56.287 0.091 0.000 0.966 188 K CB 0.227 32.762 32.500 0.058 0.000 0.754 188 K HN 0.715 nan 8.250 nan 0.000 0.466 189 D N -2.094 118.356 120.400 0.084 0.000 2.574 189 D HA -0.010 4.631 4.640 0.001 0.000 0.210 189 D C 0.809 177.173 176.300 0.108 0.000 1.277 189 D CA -0.061 53.987 54.000 0.082 0.000 1.121 189 D CB -0.064 40.768 40.800 0.053 0.000 1.192 189 D HN -0.062 nan 8.370 nan 0.000 0.602 190 T N -3.887 110.719 114.554 0.087 0.000 3.086 190 T HA 0.132 4.483 4.350 0.001 0.000 0.250 190 T C 1.422 176.172 174.700 0.084 0.000 1.074 190 T CA 0.280 62.439 62.100 0.099 0.000 0.988 190 T CB -0.582 68.328 68.868 0.070 0.000 0.988 190 T HN 0.257 nan 8.240 nan 0.000 0.530 191 T N 1.742 116.331 114.554 0.059 0.000 2.607 191 T HA 0.053 4.403 4.350 0.001 0.000 0.267 191 T C 1.629 176.340 174.700 0.020 0.000 1.049 191 T CA 1.804 63.924 62.100 0.033 0.000 1.162 191 T CB -0.708 68.172 68.868 0.019 0.000 0.863 191 T HN 0.661 nan 8.240 nan 0.000 0.424 192 G N 0.145 108.947 108.800 0.004 0.000 3.434 192 G HA2 0.387 4.347 3.960 0.001 0.000 0.197 192 G HA3 0.387 4.347 3.960 0.001 0.000 0.197 192 G C -0.543 174.317 174.900 -0.068 0.000 1.559 192 G CA -0.350 44.716 45.100 -0.057 0.000 0.852 192 G HN 0.295 nan 8.290 nan 0.000 0.682 193 T N 2.080 116.468 114.554 -0.277 0.000 2.727 193 T HA 0.239 4.589 4.350 0.001 0.000 0.298 193 T C 0.197 174.822 174.700 -0.126 0.000 0.942 193 T CA -0.355 61.476 62.100 -0.448 0.000 0.997 193 T CB 0.416 68.685 68.868 -0.999 0.000 0.917 193 T HN 0.380 nan 8.240 nan 0.000 0.487 194 N N 3.745 122.493 118.700 0.080 0.000 2.429 194 N HA -0.039 4.701 4.740 0.001 0.000 0.271 194 N C 0.987 176.675 175.510 0.296 0.000 1.272 194 N CA -0.406 52.798 53.050 0.256 0.000 0.921 194 N CB 0.479 39.194 38.487 0.379 0.000 1.128 194 N HN 0.380 nan 8.380 nan 0.000 0.481 195 L N 6.740 128.166 121.223 0.339 0.000 2.017 195 L HA -0.137 4.204 4.340 0.001 0.000 0.208 195 L C 1.897 178.781 176.870 0.025 0.000 1.073 195 L CA 1.675 56.643 54.840 0.214 0.000 0.745 195 L CB -1.354 40.774 42.059 0.116 0.000 0.894 195 L HN 0.654 nan 8.230 nan 0.000 0.432 196 F N -0.193 119.751 119.950 -0.010 0.000 2.043 196 F HA -0.307 4.220 4.527 0.001 0.000 0.297 196 F C 2.247 178.005 175.800 -0.070 0.000 1.118 196 F CA 2.101 60.056 58.000 -0.076 0.000 1.202 196 F CB -0.721 38.219 39.000 -0.101 0.000 0.965 196 F HN 0.071 nan 8.300 nan 0.000 0.482 197 L N -0.178 120.734 121.223 -0.520 0.000 1.990 197 L HA -0.294 4.046 4.340 0.001 0.000 0.213 197 L C 2.406 179.143 176.870 -0.222 0.000 1.072 197 L CA 1.775 56.308 54.840 -0.513 0.000 0.755 197 L CB -0.963 41.164 42.059 0.114 0.000 0.889 197 L HN 0.153 nan 8.230 nan 0.000 0.432 198 V N -0.155 119.775 119.914 0.026 0.000 2.255 198 V HA -0.332 3.789 4.120 0.001 0.000 0.247 198 V C 2.766 178.983 176.094 0.205 0.000 1.051 198 V CA 1.860 64.261 62.300 0.168 0.000 1.018 198 V CB -1.347 30.663 31.823 0.310 0.000 0.641 198 V HN 0.515 nan 8.190 nan 0.000 0.445 199 A N 0.398 123.272 122.820 0.090 0.000 1.892 199 A HA -0.221 4.100 4.320 0.001 0.000 0.218 199 A C 2.481 180.085 177.584 0.034 0.000 1.188 199 A CA 2.751 54.845 52.037 0.096 0.000 0.631 199 A CB -1.048 17.858 19.000 -0.156 0.000 0.822 199 A HN 0.675 nan 8.150 nan 0.000 0.447 200 A N -0.911 121.788 122.820 -0.201 0.000 1.873 200 A HA -0.281 4.040 4.320 0.001 0.000 0.218 200 A C 2.018 179.775 177.584 0.289 0.000 1.193 200 A CA 2.375 54.385 52.037 -0.046 0.000 0.629 200 A CB -1.162 17.510 19.000 -0.547 0.000 0.826 200 A HN 0.819 nan 8.150 nan 0.000 0.447 201 H N -0.210 118.922 119.070 0.102 0.000 2.319 201 H HA -0.147 4.409 4.556 0.001 0.000 0.297 201 H C 1.928 177.283 175.328 0.045 0.000 1.097 201 H CA 2.175 58.305 56.048 0.138 0.000 1.285 201 H CB 0.115 29.959 29.762 0.137 0.000 1.368 201 H HN 0.488 nan 8.280 nan 0.000 0.495 202 E N 0.040 120.392 120.200 0.253 0.000 2.216 202 E HA -0.062 4.289 4.350 0.001 0.000 0.192 202 E C 2.462 179.115 176.600 0.088 0.000 0.988 202 E CA 0.678 57.202 56.400 0.206 0.000 0.834 202 E CB 0.080 29.852 29.700 0.120 0.000 0.772 202 E HN 0.636 nan 8.360 nan 0.000 0.479 203 I N 1.198 121.812 120.570 0.073 0.000 2.454 203 I HA -0.144 4.027 4.170 0.001 0.000 0.254 203 I C 2.424 178.340 176.117 -0.335 0.000 1.156 203 I CA 1.050 62.327 61.300 -0.039 0.000 1.433 203 I CB -0.478 37.525 38.000 0.004 0.000 1.082 203 I HN 0.085 nan 8.210 nan 0.000 0.432 204 G N 0.261 108.835 108.800 -0.375 0.000 2.442 204 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 204 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 204 G C 1.500 176.169 174.900 -0.384 0.000 1.141 204 G CA 0.728 45.397 45.100 -0.718 0.000 0.763 204 G HN 0.355 nan 8.290 nan 0.000 0.554 205 H N 1.008 120.042 119.070 -0.060 0.000 2.276 205 H HA 0.006 4.562 4.556 0.001 0.000 0.301 205 H C 3.050 178.490 175.328 0.187 0.000 1.073 205 H CA 1.408 57.554 56.048 0.164 0.000 1.311 205 H CB -0.686 29.175 29.762 0.166 0.000 1.379 205 H HN 0.275 nan 8.280 nan 0.000 0.494 206 S N 0.707 116.545 115.700 0.229 0.000 2.423 206 S HA -0.120 4.350 4.470 0.001 0.000 0.238 206 S C 2.156 176.989 174.600 0.389 0.000 1.028 206 S CA 0.829 59.179 58.200 0.250 0.000 1.000 206 S CB -0.260 63.058 63.200 0.197 0.000 0.797 206 S HN 0.262 nan 8.310 nan 0.000 0.487 207 L N -0.049 121.306 121.223 0.220 0.000 2.592 207 L HA 0.261 4.602 4.340 0.001 0.000 0.227 207 L C 1.728 178.781 176.870 0.306 0.000 1.127 207 L CA 0.441 55.459 54.840 0.297 0.000 0.884 207 L CB 0.083 42.118 42.059 -0.040 0.000 1.065 207 L HN 0.517 nan 8.230 nan 0.000 0.457 208 G N -0.312 108.655 108.800 0.279 0.000 2.255 208 G HA2 -0.198 3.763 3.960 0.001 0.000 0.196 208 G HA3 -0.198 3.763 3.960 0.001 0.000 0.196 208 G C 0.078 175.112 174.900 0.224 0.000 0.998 208 G CA -0.587 44.700 45.100 0.311 0.000 0.656 208 G HN 0.098 nan 8.290 nan 0.000 0.490 209 L N 0.960 122.204 121.223 0.036 0.000 2.350 209 L HA 0.726 5.066 4.340 0.001 0.000 0.275 209 L C 0.826 177.500 176.870 -0.328 0.000 1.099 209 L CA -0.976 53.764 54.840 -0.167 0.000 0.808 209 L CB 0.813 42.733 42.059 -0.230 0.000 1.149 209 L HN 0.125 nan 8.230 nan 0.000 0.442 210 F N 0.988 120.555 119.950 -0.638 0.000 2.511 210 F HA 0.374 4.902 4.527 0.001 0.000 0.340 210 F C 0.390 176.058 175.800 -0.220 0.000 1.094 210 F CA -1.083 56.505 58.000 -0.686 0.000 1.119 210 F CB 0.528 38.987 39.000 -0.902 0.000 1.775 210 F HN 0.335 nan 8.300 nan 0.000 0.536 211 H N 0.156 118.554 119.070 -1.120 0.000 2.690 211 H HA 0.286 4.842 4.556 0.001 0.000 0.314 211 H C 0.018 175.195 175.328 -0.251 0.000 1.069 211 H CA -0.467 55.228 56.048 -0.588 0.000 1.436 211 H CB 1.015 30.361 29.762 -0.693 0.000 1.462 211 H HN 0.345 nan 8.280 nan 0.000 0.511 212 S N 1.747 117.497 115.700 0.083 0.000 2.584 212 S HA 0.164 4.634 4.470 0.001 0.000 0.270 212 S C 1.342 176.053 174.600 0.185 0.000 1.346 212 S CA -0.077 58.215 58.200 0.153 0.000 1.018 212 S CB 0.602 63.934 63.200 0.221 0.000 0.899 212 S HN 0.793 nan 8.310 nan 0.000 0.542 213 A N 3.358 126.278 122.820 0.167 0.000 2.021 213 A HA 0.132 4.453 4.320 0.001 0.000 0.216 213 A C 1.091 178.813 177.584 0.229 0.000 1.163 213 A CA 0.213 52.373 52.037 0.207 0.000 0.676 213 A CB -0.557 18.506 19.000 0.106 0.000 0.818 213 A HN 0.883 nan 8.150 nan 0.000 0.453 214 N N 1.474 120.271 118.700 0.161 0.000 2.423 214 N HA -0.010 4.730 4.740 0.001 0.000 0.275 214 N C 1.384 176.886 175.510 -0.014 0.000 1.283 214 N CA 0.626 53.714 53.050 0.063 0.000 0.932 214 N CB 0.646 39.170 38.487 0.062 0.000 1.185 214 N HN 0.484 nan 8.380 nan 0.000 0.483 215 T N 1.123 115.499 114.554 -0.296 0.000 2.685 215 T HA -0.189 4.161 4.350 0.001 0.000 0.268 215 T C 1.092 175.564 174.700 -0.381 0.000 1.034 215 T CA 1.090 62.784 62.100 -0.676 0.000 1.149 215 T CB -0.083 68.424 68.868 -0.602 0.000 0.860 215 T HN 0.483 nan 8.240 nan 0.000 0.449 216 E N 2.039 122.100 120.200 -0.232 0.000 2.515 216 E HA 0.278 4.629 4.350 0.001 0.000 0.201 216 E C 0.796 177.348 176.600 -0.080 0.000 1.071 216 E CA 0.370 56.667 56.400 -0.173 0.000 0.880 216 E CB -0.420 29.198 29.700 -0.136 0.000 0.828 216 E HN 0.786 nan 8.360 nan 0.000 0.540 217 A N 0.908 123.731 122.820 0.006 0.000 2.306 217 A HA 0.245 4.566 4.320 0.001 0.000 0.314 217 A C 0.993 178.685 177.584 0.181 0.000 1.164 217 A CA -0.529 51.562 52.037 0.090 0.000 0.822 217 A CB 0.780 19.869 19.000 0.147 0.000 1.130 217 A HN 0.127 nan 8.150 nan 0.000 0.496 218 L N 2.136 123.475 121.223 0.194 0.000 2.129 218 L HA -0.149 4.192 4.340 0.001 0.000 0.212 218 L C 1.761 178.859 176.870 0.381 0.000 1.087 218 L CA 2.034 57.068 54.840 0.324 0.000 0.757 218 L CB -0.470 41.805 42.059 0.359 0.000 0.896 218 L HN 0.704 nan 8.230 nan 0.000 0.434 219 M N -1.638 118.118 119.600 0.259 0.000 2.618 219 M HA -0.012 4.469 4.480 0.001 0.000 0.240 219 M C 0.138 176.605 176.300 0.279 0.000 1.123 219 M CA -0.178 55.204 55.300 0.136 0.000 1.060 219 M CB -1.500 31.105 32.600 0.007 0.000 1.535 219 M HN 0.144 nan 8.290 nan 0.000 0.507 220 Y N 4.306 124.723 120.300 0.196 0.000 2.712 220 Y HA 0.025 4.576 4.550 0.001 0.000 0.333 220 Y C -1.224 174.748 175.900 0.120 0.000 1.225 220 Y CA -1.027 57.153 58.100 0.134 0.000 1.499 220 Y CB 0.570 39.100 38.460 0.116 0.000 1.288 220 Y HN 0.084 nan 8.280 nan 0.000 0.575 221 P HA -0.027 nan 4.420 nan 0.000 0.252 221 P C -0.758 176.320 177.300 -0.370 0.000 1.265 221 P CA 0.586 63.269 63.100 -0.694 0.000 0.775 221 P CB 0.147 31.201 31.700 -1.076 0.000 1.128 222 L N 0.149 121.311 121.223 -0.102 0.000 2.317 222 L HA 0.339 4.679 4.340 0.001 0.000 0.281 222 L C -0.333 176.645 176.870 0.180 0.000 1.024 222 L CA -1.642 53.236 54.840 0.063 0.000 0.810 222 L CB 0.727 42.886 42.059 0.166 0.000 1.240 222 L HN -0.057 nan 8.230 nan 0.000 0.427 223 Y N 3.882 124.161 120.300 -0.036 0.000 2.477 223 Y HA 0.287 4.837 4.550 0.001 0.000 0.349 223 Y C 0.285 176.195 175.900 0.017 0.000 0.977 223 Y CA -0.198 57.917 58.100 0.025 0.000 1.214 223 Y CB 0.039 38.487 38.460 -0.020 0.000 1.124 223 Y HN 0.509 nan 8.280 nan 0.000 0.521 224 H N 3.180 122.055 119.070 -0.324 0.000 2.615 224 H HA 0.131 4.688 4.556 0.001 0.000 0.363 224 H C 0.094 175.185 175.328 -0.395 0.000 1.148 224 H CA -0.084 55.805 56.048 -0.265 0.000 1.401 224 H CB 1.205 30.890 29.762 -0.127 0.000 1.461 224 H HN 0.642 nan 8.280 nan 0.000 0.588 225 S N 3.376 119.016 115.700 -0.100 0.000 2.671 225 S HA 0.051 4.521 4.470 0.001 0.000 0.331 225 S C 0.381 174.953 174.600 -0.047 0.000 1.182 225 S CA -0.040 58.111 58.200 -0.082 0.000 1.276 225 S CB -0.687 62.493 63.200 -0.032 0.000 1.360 225 S HN 0.275 nan 8.310 nan 0.000 0.563 226 L N 2.550 123.723 121.223 -0.083 0.000 2.330 226 L HA 0.502 4.843 4.340 0.001 0.000 0.271 226 L C 1.302 178.175 176.870 0.004 0.000 1.013 226 L CA -0.289 54.534 54.840 -0.028 0.000 0.816 226 L CB 2.015 44.055 42.059 -0.032 0.000 1.287 226 L HN 0.664 nan 8.230 nan 0.000 0.435 227 T N -2.756 111.809 114.554 0.018 0.000 3.286 227 T HA 0.096 4.446 4.350 0.001 0.000 0.237 227 T C 0.331 175.056 174.700 0.042 0.000 0.969 227 T CA -0.173 61.944 62.100 0.028 0.000 1.298 227 T CB -0.238 68.641 68.868 0.018 0.000 1.053 227 T HN 0.393 nan 8.240 nan 0.000 0.402 228 D N 1.558 121.980 120.400 0.037 0.000 2.356 228 D HA 0.138 4.778 4.640 0.001 0.000 0.272 228 D C 0.684 177.031 176.300 0.079 0.000 1.337 228 D CA -0.132 53.894 54.000 0.044 0.000 0.970 228 D CB -0.008 40.808 40.800 0.027 0.000 1.092 228 D HN 0.315 nan 8.370 nan 0.000 0.516 229 L N 2.765 124.036 121.223 0.081 0.000 2.610 229 L HA -0.025 4.316 4.340 0.001 0.000 0.232 229 L C 1.948 178.868 176.870 0.084 0.000 1.149 229 L CA 0.469 55.377 54.840 0.113 0.000 0.872 229 L CB -0.022 42.082 42.059 0.075 0.000 0.992 229 L HN 0.377 nan 8.230 nan 0.000 0.447 230 T N -1.605 112.979 114.554 0.049 0.000 2.978 230 T HA -0.087 4.264 4.350 0.001 0.000 0.262 230 T C 1.736 176.458 174.700 0.036 0.000 1.063 230 T CA 0.495 62.612 62.100 0.027 0.000 1.140 230 T CB -0.058 68.813 68.868 0.004 0.000 0.886 230 T HN 0.165 nan 8.240 nan 0.000 0.470 231 R N 0.667 121.191 120.500 0.040 0.000 2.535 231 R HA 0.180 4.520 4.340 0.001 0.000 0.233 231 R C -0.579 175.743 176.300 0.038 0.000 1.202 231 R CA -0.303 55.805 56.100 0.014 0.000 1.205 231 R CB -0.708 29.587 30.300 -0.008 0.000 1.153 231 R HN 0.222 nan 8.270 nan 0.000 0.512 232 F N 1.607 121.567 119.950 0.016 0.000 2.494 232 F HA 0.166 4.693 4.527 0.001 0.000 0.351 232 F C 0.145 175.949 175.800 0.007 0.000 1.205 232 F CA -0.042 57.987 58.000 0.049 0.000 1.125 232 F CB 0.026 39.124 39.000 0.163 0.000 1.268 232 F HN -0.172 nan 8.300 nan 0.000 0.593 233 R N 5.691 125.796 120.500 -0.659 0.000 2.670 233 R HA 0.440 4.781 4.340 0.001 0.000 0.289 233 R C -0.905 174.843 176.300 -0.921 0.000 0.965 233 R CA -0.982 54.759 56.100 -0.598 0.000 0.899 233 R CB 1.627 31.757 30.300 -0.283 0.000 1.173 233 R HN 0.661 nan 8.270 nan 0.000 0.456 234 L N 1.870 122.699 121.223 -0.657 0.000 2.506 234 L HA -0.009 4.331 4.340 0.001 0.000 0.281 234 L C 1.172 177.880 176.870 -0.270 0.000 1.228 234 L CA 0.551 55.128 54.840 -0.437 0.000 0.850 234 L CB 0.392 42.285 42.059 -0.277 0.000 1.110 234 L HN 0.725 nan 8.230 nan 0.000 0.496 235 S N 1.347 116.943 115.700 -0.173 0.000 2.624 235 S HA 0.055 4.526 4.470 0.001 0.000 0.263 235 S C 0.661 175.242 174.600 -0.033 0.000 1.287 235 S CA -0.416 57.728 58.200 -0.093 0.000 0.990 235 S CB 1.364 64.532 63.200 -0.054 0.000 0.950 235 S HN 0.649 nan 8.310 nan 0.000 0.561 236 Q N 0.659 120.451 119.800 -0.014 0.000 2.181 236 Q HA -0.119 4.222 4.340 0.001 0.000 0.205 236 Q C 1.503 177.546 176.000 0.073 0.000 0.980 236 Q CA 2.402 58.219 55.803 0.023 0.000 0.862 236 Q CB -0.744 28.007 28.738 0.021 0.000 0.905 236 Q HN 0.951 nan 8.270 nan 0.000 0.429 237 D N -0.287 120.170 120.400 0.095 0.000 2.104 237 D HA -0.191 4.450 4.640 0.001 0.000 0.194 237 D C 1.165 177.578 176.300 0.189 0.000 0.994 237 D CA 1.713 55.822 54.000 0.180 0.000 0.830 237 D CB -0.080 40.822 40.800 0.171 0.000 0.959 237 D HN 0.359 nan 8.370 nan 0.000 0.452 238 D N 0.189 120.680 120.400 0.151 0.000 2.108 238 D HA -0.196 4.445 4.640 0.001 0.000 0.190 238 D C 2.414 178.816 176.300 0.169 0.000 0.995 238 D CA 1.124 55.240 54.000 0.194 0.000 0.834 238 D CB -0.404 40.502 40.800 0.176 0.000 0.967 238 D HN 0.361 nan 8.370 nan 0.000 0.446 239 I N 1.606 122.238 120.570 0.103 0.000 2.091 239 I HA -0.372 3.799 4.170 0.001 0.000 0.240 239 I C 2.116 178.261 176.117 0.046 0.000 1.046 239 I CA 1.507 62.858 61.300 0.086 0.000 1.306 239 I CB -0.655 37.371 38.000 0.044 0.000 1.018 239 I HN 0.059 nan 8.210 nan 0.000 0.404 240 N N 0.401 119.122 118.700 0.035 0.000 2.091 240 N HA -0.181 4.560 4.740 0.001 0.000 0.193 240 N C 1.886 177.195 175.510 -0.334 0.000 1.021 240 N CA 1.282 54.336 53.050 0.006 0.000 0.862 240 N CB -0.379 38.224 38.487 0.193 0.000 1.018 240 N HN 0.504 nan 8.380 nan 0.000 0.429 241 G N 0.631 109.046 108.800 -0.642 0.000 2.426 241 G HA2 -0.112 3.848 3.960 0.001 0.000 0.214 241 G HA3 -0.112 3.848 3.960 0.001 0.000 0.214 241 G C 1.455 175.996 174.900 -0.598 0.000 1.156 241 G CA 0.039 44.270 45.100 -1.447 0.000 0.802 241 G HN 0.151 nan 8.290 nan 0.000 0.534 242 I N 0.471 120.935 120.570 -0.176 0.000 2.439 242 I HA -0.001 4.169 4.170 0.001 0.000 0.251 242 I C 2.616 178.789 176.117 0.094 0.000 1.139 242 I CA 1.019 62.341 61.300 0.036 0.000 1.438 242 I CB 0.017 38.178 38.000 0.268 0.000 1.085 242 I HN 0.179 nan 8.210 nan 0.000 0.427 243 Q N -0.690 119.130 119.800 0.034 0.000 2.389 243 Q HA -0.069 4.272 4.340 0.001 0.000 0.204 243 Q C 2.191 178.184 176.000 -0.012 0.000 0.944 243 Q CA 1.198 57.033 55.803 0.053 0.000 0.908 243 Q CB -0.074 28.701 28.738 0.063 0.000 1.002 243 Q HN 0.632 nan 8.270 nan 0.000 0.493 244 S N -0.047 115.588 115.700 -0.109 0.000 2.436 244 S HA -0.052 4.419 4.470 0.001 0.000 0.228 244 S C 1.768 176.289 174.600 -0.133 0.000 1.014 244 S CA 0.384 58.533 58.200 -0.084 0.000 0.950 244 S CB 0.010 63.183 63.200 -0.044 0.000 0.784 244 S HN 0.132 nan 8.310 nan 0.000 0.504 245 L N 0.028 121.107 121.223 -0.240 0.000 2.044 245 L HA 0.213 4.553 4.340 0.001 0.000 0.205 245 L C 1.669 178.216 176.870 -0.540 0.000 1.075 245 L CA 1.576 56.130 54.840 -0.477 0.000 0.747 245 L CB -1.481 40.114 42.059 -0.774 0.000 0.903 245 L HN 0.425 nan 8.230 nan 0.000 0.435 246 Y N -1.533 118.772 120.300 0.008 0.000 2.499 246 Y HA 0.488 5.039 4.550 0.001 0.000 0.253 246 Y C 1.458 177.376 175.900 0.030 0.000 1.105 246 Y CA -0.000 58.117 58.100 0.029 0.000 1.240 246 Y CB 0.233 38.719 38.460 0.043 0.000 1.289 246 Y HN 0.192 nan 8.280 nan 0.000 0.534 247 G N 2.020 110.904 108.800 0.140 0.000 2.877 247 G HA2 -0.236 3.725 3.960 0.001 0.000 0.279 247 G HA3 -0.236 3.725 3.960 0.001 0.000 0.279 247 G C -2.800 172.176 174.900 0.126 0.000 1.431 247 G CA -0.750 44.416 45.100 0.111 0.000 0.883 247 G HN 0.056 nan 8.290 nan 0.000 0.547 248 P HA 0.404 nan 4.420 nan 0.000 0.278 248 P C -2.657 174.689 177.300 0.075 0.000 1.266 248 P CA -1.405 61.745 63.100 0.082 0.000 0.807 248 P CB 0.336 32.074 31.700 0.062 0.000 1.094 249 P HA 0.107 nan 4.420 nan 0.000 0.266 249 P C -1.865 175.462 177.300 0.045 0.000 1.195 249 P CA -0.906 62.227 63.100 0.056 0.000 0.768 249 P CB -0.905 30.827 31.700 0.053 0.000 0.838 250 P HA -0.193 nan 4.420 nan 0.000 0.216 250 P C 0.278 177.596 177.300 0.029 0.000 1.150 250 P CA 1.599 64.719 63.100 0.033 0.000 0.843 250 P CB -0.253 31.464 31.700 0.029 0.000 0.787 251 D N -1.907 118.510 120.400 0.028 0.000 2.324 251 D HA 0.044 4.684 4.640 0.001 0.000 0.235 251 D C -0.016 176.299 176.300 0.025 0.000 1.095 251 D CA 0.194 54.209 54.000 0.025 0.000 0.871 251 D CB -0.540 40.274 40.800 0.023 0.000 0.906 251 D HN 0.002 nan 8.370 nan 0.000 0.522 252 S N 1.628 117.345 115.700 0.028 0.000 2.489 252 S HA 0.507 4.978 4.470 0.001 0.000 0.291 252 S C -2.107 172.508 174.600 0.025 0.000 1.151 252 S CA -1.101 57.116 58.200 0.028 0.000 1.082 252 S CB 1.449 64.670 63.200 0.033 0.000 1.019 252 S HN 0.156 nan 8.310 nan 0.000 0.492 253 P HA 0.482 nan 4.420 nan 0.000 0.279 253 P C -0.936 176.376 177.300 0.021 0.000 1.252 253 P CA -0.510 62.602 63.100 0.020 0.000 0.811 253 P CB 0.657 32.367 31.700 0.016 0.000 1.035 254 E N 0.509 120.722 120.200 0.021 0.000 2.166 254 E HA 0.339 4.690 4.350 0.001 0.000 0.275 254 E C -0.017 176.593 176.600 0.018 0.000 0.941 254 E CA -0.489 55.924 56.400 0.022 0.000 0.784 254 E CB 0.885 30.600 29.700 0.024 0.000 1.115 254 E HN 0.554 nan 8.360 nan 0.000 0.399 255 T N 0.000 114.564 114.554 0.017 0.000 3.816 255 T HA 0.000 4.351 4.350 0.001 0.000 0.228 255 T CA 0.000 62.108 62.100 0.013 0.000 1.349 255 T CB 0.000 68.874 68.868 0.011 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658