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 1nx0_1_A DATA FIRST_RESID 94 DATA SEQUENCE EEVRQFRRLF AQLAGDDMEV SATELMNILN KVVTRHPDLK TDGFGIDTCR DATA SEQUENCE SMVAVMDSDT TGKLGFEEFK YLWNNIKKWQ AIYKQFDVDR SGTIGSSELP DATA SEQUENCE GAFEAAGFHL NEHLYSMIIR RYSDEGGNMD FDNFISCLVR LDAMFRAFKS DATA SEQUENCE LDKDGTGQIQ VNIQEWLQLT MYS 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 94 E HA 0.000 nan 4.350 nan 0.000 0.291 94 E C 0.000 176.643 176.600 0.072 0.000 1.382 94 E CA 0.000 56.430 56.400 0.050 0.000 0.976 94 E CB 0.000 29.729 29.700 0.049 0.000 0.812 95 E N 0.079 120.323 120.200 0.074 0.000 2.130 95 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 95 E C 1.889 178.579 176.600 0.150 0.000 0.998 95 E CA 1.609 58.067 56.400 0.097 0.000 0.806 95 E CB -0.086 29.657 29.700 0.070 0.000 0.738 95 E HN 0.327 nan 8.360 nan 0.000 0.459 96 V N 1.324 121.324 119.914 0.143 0.000 2.307 96 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 96 V C 2.597 178.836 176.094 0.242 0.000 1.045 96 V CA 1.860 64.292 62.300 0.220 0.000 1.024 96 V CB -0.581 31.347 31.823 0.176 0.000 0.651 96 V HN 0.177 nan 8.190 nan 0.000 0.449 97 R N -0.466 120.115 120.500 0.135 0.000 2.159 97 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 97 R C 2.358 178.714 176.300 0.094 0.000 1.131 97 R CA 1.669 57.815 56.100 0.077 0.000 0.982 97 R CB -0.125 30.200 30.300 0.042 0.000 0.868 97 R HN 0.595 nan 8.270 nan 0.000 0.453 98 Q N -0.960 118.925 119.800 0.141 0.000 2.096 98 Q HA -0.142 4.198 4.340 -0.000 0.000 0.197 98 Q C 1.685 177.805 176.000 0.200 0.000 0.964 98 Q CA 1.268 57.154 55.803 0.138 0.000 0.838 98 Q CB -0.048 28.772 28.738 0.138 0.000 0.906 98 Q HN 0.294 nan 8.270 nan 0.000 0.444 99 F N 1.066 121.109 119.950 0.156 0.000 2.171 99 F HA -0.179 4.347 4.527 -0.001 0.000 0.300 99 F C 2.355 178.366 175.800 0.352 0.000 1.090 99 F CA 1.545 59.691 58.000 0.243 0.000 1.293 99 F CB -0.034 39.139 39.000 0.289 0.000 1.013 99 F HN -0.055 nan 8.300 nan 0.000 0.486 100 R N 0.359 121.056 120.500 0.329 0.000 2.091 100 R HA -0.170 4.169 4.340 -0.000 0.000 0.238 100 R C 2.484 178.775 176.300 -0.015 0.000 1.136 100 R CA 1.757 57.838 56.100 -0.032 0.000 0.959 100 R CB -0.474 29.634 30.300 -0.321 0.000 0.856 100 R HN 0.237 nan 8.270 nan 0.000 0.437 101 R N -0.291 120.208 120.500 -0.002 0.000 2.075 101 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 101 R C 2.104 178.366 176.300 -0.064 0.000 1.126 101 R CA 1.531 57.613 56.100 -0.029 0.000 0.963 101 R CB -0.345 29.949 30.300 -0.010 0.000 0.858 101 R HN 0.295 nan 8.270 nan 0.000 0.435 102 L N 0.138 121.312 121.223 -0.082 0.000 2.056 102 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 102 L C 1.894 178.591 176.870 -0.288 0.000 1.078 102 L CA 1.616 56.348 54.840 -0.180 0.000 0.749 102 L CB -0.792 41.149 42.059 -0.197 0.000 0.901 102 L HN 0.162 nan 8.230 nan 0.000 0.433 103 F N 0.815 120.497 119.950 -0.447 0.000 2.126 103 F HA -0.219 4.308 4.527 -0.001 0.000 0.299 103 F C 2.270 177.882 175.800 -0.313 0.000 1.096 103 F CA 1.669 59.394 58.000 -0.459 0.000 1.255 103 F CB -0.665 38.253 39.000 -0.136 0.000 0.997 103 F HN 0.172 nan 8.300 nan 0.000 0.479 104 A N -0.036 122.659 122.820 -0.208 0.000 1.940 104 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 104 A C 2.130 179.523 177.584 -0.318 0.000 1.176 104 A CA 1.932 53.824 52.037 -0.242 0.000 0.631 104 A CB -0.792 18.149 19.000 -0.099 0.000 0.814 104 A HN 0.647 nan 8.150 nan 0.000 0.446 105 Q N -0.622 119.003 119.800 -0.293 0.000 2.123 105 Q HA 0.025 4.365 4.340 -0.000 0.000 0.199 105 Q C 1.977 177.777 176.000 -0.334 0.000 0.966 105 Q CA 1.160 56.810 55.803 -0.255 0.000 0.845 105 Q CB -0.221 28.398 28.738 -0.198 0.000 0.907 105 Q HN 0.691 nan 8.270 nan 0.000 0.439 106 L N -0.166 120.762 121.223 -0.491 0.000 2.131 106 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 106 L C 2.456 178.951 176.870 -0.626 0.000 1.087 106 L CA 0.668 55.174 54.840 -0.557 0.000 0.767 106 L CB -0.503 41.107 42.059 -0.747 0.000 0.917 106 L HN 0.159 nan 8.230 nan 0.000 0.441 107 A N -0.003 122.291 122.820 -0.876 0.000 1.898 107 A HA 0.241 4.561 4.320 -0.000 0.000 0.216 107 A C 1.488 178.848 177.584 -0.375 0.000 1.181 107 A CA 1.267 52.853 52.037 -0.752 0.000 0.620 107 A CB -0.706 17.692 19.000 -1.003 0.000 0.819 107 A HN 0.497 nan 8.150 nan 0.000 0.442 108 G N -1.064 107.551 108.800 -0.310 0.000 2.632 108 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.224 108 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.224 108 G C 0.188 175.004 174.900 -0.140 0.000 1.341 108 G CA 0.215 45.202 45.100 -0.188 0.000 0.880 108 G HN 0.196 nan 8.290 nan 0.000 0.566 109 D N 0.954 121.297 120.400 -0.094 0.000 2.106 109 D HA -0.131 4.509 4.640 -0.000 0.000 0.191 109 D C 2.106 178.378 176.300 -0.047 0.000 0.997 109 D CA 1.967 55.929 54.000 -0.063 0.000 0.834 109 D CB -0.374 40.398 40.800 -0.046 0.000 0.956 109 D HN 0.690 nan 8.370 nan 0.000 0.448 110 D N 0.237 120.613 120.400 -0.041 0.000 2.392 110 D HA -0.176 4.464 4.640 -0.000 0.000 0.228 110 D C 0.961 177.266 176.300 0.008 0.000 1.003 110 D CA 0.202 54.195 54.000 -0.012 0.000 0.917 110 D CB -0.173 40.625 40.800 -0.004 0.000 0.890 110 D HN 0.022 nan 8.370 nan 0.000 0.532 111 M N 0.045 119.632 119.600 -0.022 0.000 2.751 111 M HA -0.198 4.282 4.480 -0.000 0.000 0.199 111 M C -0.918 175.482 176.300 0.167 0.000 0.550 111 M CA 0.860 56.185 55.300 0.042 0.000 0.640 111 M CB -1.844 30.821 32.600 0.109 0.000 2.351 111 M HN 0.311 nan 8.290 nan 0.000 0.613 112 E N -1.153 119.080 120.200 0.055 0.000 2.383 112 E HA 0.603 4.953 4.350 -0.000 0.000 0.275 112 E C -0.736 175.865 176.600 0.001 0.000 0.918 112 E CA -0.863 55.635 56.400 0.163 0.000 0.764 112 E CB 2.667 32.459 29.700 0.154 0.000 1.252 112 E HN 0.004 nan 8.360 nan 0.000 0.449 113 V N 2.384 122.337 119.914 0.065 0.000 2.364 113 V HA 0.147 4.267 4.120 -0.000 0.000 0.272 113 V C 0.503 176.640 176.094 0.072 0.000 1.036 113 V CA -0.299 61.992 62.300 -0.014 0.000 0.880 113 V CB 0.939 32.760 31.823 -0.003 0.000 0.991 113 V HN 0.755 nan 8.190 nan 0.000 0.460 114 S N 4.854 120.572 115.700 0.030 0.000 2.655 114 S HA 0.542 5.012 4.470 -0.000 0.000 0.265 114 S C 1.452 176.088 174.600 0.059 0.000 1.240 114 S CA 0.088 58.318 58.200 0.050 0.000 0.986 114 S CB 1.533 64.750 63.200 0.028 0.000 0.985 114 S HN 0.931 nan 8.310 nan 0.000 0.562 115 A N 0.911 123.766 122.820 0.059 0.000 1.902 115 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 115 A C 2.247 179.861 177.584 0.050 0.000 1.181 115 A CA 2.076 54.147 52.037 0.057 0.000 0.623 115 A CB -1.891 17.139 19.000 0.050 0.000 0.818 115 A HN 0.877 nan 8.150 nan 0.000 0.443 116 T N -0.094 114.484 114.554 0.040 0.000 2.737 116 T HA -0.124 4.225 4.350 -0.000 0.000 0.265 116 T C 1.785 176.500 174.700 0.025 0.000 1.038 116 T CA 1.697 63.817 62.100 0.033 0.000 1.144 116 T CB -0.237 68.645 68.868 0.024 0.000 0.866 116 T HN 0.665 nan 8.240 nan 0.000 0.434 117 E N 0.563 120.769 120.200 0.009 0.000 2.077 117 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 117 E C 2.133 178.740 176.600 0.012 0.000 0.989 117 E CA 0.755 57.146 56.400 -0.014 0.000 0.800 117 E CB -0.259 29.406 29.700 -0.058 0.000 0.746 117 E HN 0.205 nan 8.360 nan 0.000 0.452 118 L N 0.933 122.185 121.223 0.048 0.000 2.042 118 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 118 L C 2.301 179.191 176.870 0.033 0.000 1.076 118 L CA 1.675 56.565 54.840 0.084 0.000 0.749 118 L CB -0.292 41.830 42.059 0.104 0.000 0.893 118 L HN 0.199 nan 8.230 nan 0.000 0.432 119 M N -0.915 118.709 119.600 0.041 0.000 2.086 119 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 119 M C 1.885 178.235 176.300 0.083 0.000 1.067 119 M CA 2.021 57.362 55.300 0.068 0.000 1.116 119 M CB -0.306 32.350 32.600 0.093 0.000 1.348 119 M HN 0.361 nan 8.290 nan 0.000 0.407 120 N N 0.848 119.584 118.700 0.061 0.000 2.188 120 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 120 N C 1.752 177.295 175.510 0.056 0.000 1.018 120 N CA 1.638 54.722 53.050 0.057 0.000 0.858 120 N CB -0.502 38.002 38.487 0.028 0.000 0.989 120 N HN 0.472 nan 8.380 nan 0.000 0.426 121 I N 1.186 121.778 120.570 0.036 0.000 2.142 121 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 121 I C 2.165 178.333 176.117 0.085 0.000 1.078 121 I CA 0.950 62.270 61.300 0.034 0.000 1.343 121 I CB -0.271 37.744 38.000 0.025 0.000 1.046 121 I HN 0.041 nan 8.210 nan 0.000 0.405 122 L N 0.437 121.702 121.223 0.070 0.000 2.083 122 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 122 L C 2.198 179.224 176.870 0.260 0.000 1.083 122 L CA 1.178 56.057 54.840 0.066 0.000 0.752 122 L CB -0.682 41.101 42.059 -0.460 0.000 0.899 122 L HN 0.352 nan 8.230 nan 0.000 0.433 123 N N 0.073 118.925 118.700 0.253 0.000 2.270 123 N HA -0.111 4.629 4.740 -0.000 0.000 0.181 123 N C 1.698 177.324 175.510 0.194 0.000 1.016 123 N CA 0.924 54.145 53.050 0.285 0.000 0.870 123 N CB 0.010 38.636 38.487 0.231 0.000 0.979 123 N HN 0.347 nan 8.380 nan 0.000 0.431 124 K N 0.372 120.859 120.400 0.145 0.000 2.155 124 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 124 K C 1.841 178.523 176.600 0.137 0.000 1.052 124 K CA 0.508 56.859 56.287 0.107 0.000 0.948 124 K CB 0.195 32.734 32.500 0.065 0.000 0.728 124 K HN -0.036 nan 8.250 nan 0.000 0.448 125 V N 1.198 121.229 119.914 0.195 0.000 2.302 125 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 125 V C 2.354 178.639 176.094 0.317 0.000 1.036 125 V CA 1.691 64.154 62.300 0.272 0.000 1.020 125 V CB -0.353 31.687 31.823 0.361 0.000 0.657 125 V HN 0.205 nan 8.190 nan 0.000 0.453 126 V N -1.562 118.529 119.914 0.295 0.000 2.594 126 V HA -0.214 3.906 4.120 -0.000 0.000 0.253 126 V C 2.150 178.329 176.094 0.141 0.000 1.069 126 V CA 2.514 64.939 62.300 0.208 0.000 1.082 126 V CB -1.523 30.466 31.823 0.277 0.000 0.680 126 V HN 0.560 nan 8.190 nan 0.000 0.469 127 T N 0.553 115.186 114.554 0.131 0.000 2.915 127 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 127 T C 1.813 176.521 174.700 0.013 0.000 1.071 127 T CA 1.663 63.804 62.100 0.068 0.000 1.132 127 T CB -0.347 68.559 68.868 0.064 0.000 0.878 127 T HN 0.558 nan 8.240 nan 0.000 0.479 128 R N 0.758 121.257 120.500 -0.002 0.000 2.319 128 R HA 0.082 4.422 4.340 -0.000 0.000 0.204 128 R C 0.047 176.030 176.300 -0.528 0.000 0.954 128 R CA 0.430 56.417 56.100 -0.189 0.000 1.066 128 R CB 0.139 30.341 30.300 -0.164 0.000 0.991 128 R HN 0.465 nan 8.270 nan 0.000 0.486 129 H N -0.088 118.965 119.070 -0.029 0.000 2.514 129 H HA 0.128 4.683 4.556 -0.001 0.000 0.226 129 H C -1.978 173.302 175.328 -0.079 0.000 1.421 129 H CA -1.644 54.364 56.048 -0.067 0.000 1.394 129 H CB 1.295 30.981 29.762 -0.125 0.000 1.701 129 H HN 0.012 nan 8.280 nan 0.000 0.515 130 P HA -0.158 nan 4.420 nan 0.000 0.226 130 P C 0.956 178.262 177.300 0.010 0.000 1.146 130 P CA 1.001 64.102 63.100 0.001 0.000 0.773 130 P CB 0.293 31.988 31.700 -0.007 0.000 0.772 131 D N -0.297 120.114 120.400 0.018 0.000 2.348 131 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 131 D C 0.704 177.025 176.300 0.036 0.000 0.970 131 D CA 0.312 54.330 54.000 0.030 0.000 0.889 131 D CB -0.406 40.417 40.800 0.040 0.000 0.912 131 D HN 0.275 nan 8.370 nan 0.000 0.524 132 L N 1.404 122.607 121.223 -0.034 0.000 2.270 132 L HA 0.188 4.528 4.340 -0.000 0.000 0.286 132 L C 0.629 177.497 176.870 -0.004 0.000 1.059 132 L CA -0.630 54.144 54.840 -0.110 0.000 0.839 132 L CB 1.145 42.862 42.059 -0.570 0.000 1.221 132 L HN -0.200 nan 8.230 nan 0.000 0.431 133 K N 2.810 123.275 120.400 0.109 0.000 2.416 133 K HA 0.247 4.567 4.320 -0.000 0.000 0.283 133 K C -0.366 176.293 176.600 0.098 0.000 1.037 133 K CA 0.381 56.725 56.287 0.096 0.000 0.995 133 K CB 0.894 33.460 32.500 0.109 0.000 0.938 133 K HN 0.598 nan 8.250 nan 0.000 0.475 134 T N 1.799 116.383 114.554 0.050 0.000 2.957 134 T HA 0.111 4.460 4.350 -0.000 0.000 0.336 134 T C -0.280 174.422 174.700 0.003 0.000 1.462 134 T CA -0.718 61.391 62.100 0.015 0.000 1.073 134 T CB 0.848 69.703 68.868 -0.023 0.000 1.319 134 T HN 0.643 nan 8.240 nan 0.000 0.485 135 D N 1.331 121.722 120.400 -0.014 0.000 2.339 135 D HA 0.381 5.020 4.640 -0.000 0.000 0.217 135 D C 1.072 177.373 176.300 0.002 0.000 1.050 135 D CA 0.527 54.528 54.000 0.002 0.000 0.856 135 D CB -0.190 40.614 40.800 0.005 0.000 0.922 135 D HN 1.232 nan 8.370 nan 0.000 0.518 136 G N 0.123 108.903 108.800 -0.034 0.000 2.662 136 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 136 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 136 G C -1.093 173.778 174.900 -0.049 0.000 1.271 136 G CA -1.054 44.050 45.100 0.007 0.000 0.816 136 G HN 0.093 nan 8.290 nan 0.000 0.608 137 F N 1.704 121.719 119.950 0.107 0.000 2.421 137 F HA 0.513 5.040 4.527 -0.001 0.000 0.358 137 F C 1.520 177.366 175.800 0.076 0.000 1.115 137 F CA 0.738 58.795 58.000 0.096 0.000 1.160 137 F CB 1.320 40.386 39.000 0.110 0.000 1.123 137 F HN 0.734 nan 8.300 nan 0.000 0.508 138 G N 2.771 111.693 108.800 0.204 0.000 2.569 138 G HA2 0.187 4.147 3.960 -0.000 0.000 0.249 138 G HA3 0.187 4.147 3.960 -0.000 0.000 0.249 138 G C 0.929 175.913 174.900 0.140 0.000 1.216 138 G CA -0.447 44.736 45.100 0.139 0.000 0.845 138 G HN 0.759 nan 8.290 nan 0.000 0.568 139 I N 0.398 121.028 120.570 0.100 0.000 2.264 139 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 139 I C 2.288 178.448 176.117 0.072 0.000 1.111 139 I CA 2.084 63.434 61.300 0.083 0.000 1.382 139 I CB -0.196 37.841 38.000 0.061 0.000 1.060 139 I HN 0.614 nan 8.210 nan 0.000 0.418 140 D N -0.976 119.462 120.400 0.064 0.000 2.097 140 D HA -0.191 4.448 4.640 -0.000 0.000 0.195 140 D C 2.004 178.338 176.300 0.057 0.000 0.989 140 D CA 1.962 55.991 54.000 0.048 0.000 0.827 140 D CB -1.366 39.456 40.800 0.036 0.000 0.966 140 D HN 0.300 nan 8.370 nan 0.000 0.456 141 T N 0.272 114.880 114.554 0.089 0.000 2.788 141 T HA -0.124 4.225 4.350 -0.000 0.000 0.268 141 T C 2.200 176.967 174.700 0.112 0.000 1.044 141 T CA 1.263 63.433 62.100 0.117 0.000 1.139 141 T CB -0.529 68.448 68.868 0.183 0.000 0.867 141 T HN 0.288 nan 8.240 nan 0.000 0.454 142 C N 1.238 120.606 119.300 0.113 0.000 2.457 142 C HA 0.053 4.513 4.460 -0.000 0.000 0.278 142 C C 2.837 177.854 174.990 0.044 0.000 1.309 142 C CA 0.151 59.216 59.018 0.078 0.000 1.735 142 C CB -0.913 26.874 27.740 0.078 0.000 1.992 142 C HN 0.539 nan 8.230 nan 0.000 0.493 143 R N 0.610 121.131 120.500 0.034 0.000 2.081 143 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 143 R C 2.469 178.741 176.300 -0.047 0.000 1.131 143 R CA 1.615 57.717 56.100 0.004 0.000 0.960 143 R CB -0.650 29.655 30.300 0.009 0.000 0.856 143 R HN 0.528 nan 8.270 nan 0.000 0.436 144 S N 0.690 116.371 115.700 -0.032 0.000 2.368 144 S HA -0.111 4.358 4.470 -0.000 0.000 0.225 144 S C 2.021 176.588 174.600 -0.055 0.000 1.030 144 S CA 1.041 59.205 58.200 -0.061 0.000 0.999 144 S CB 0.021 63.212 63.200 -0.016 0.000 0.844 144 S HN 0.190 nan 8.310 nan 0.000 0.459 145 M N 0.401 120.000 119.600 -0.002 0.000 2.132 145 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 145 M C 2.180 178.484 176.300 0.007 0.000 1.065 145 M CA 1.235 56.545 55.300 0.016 0.000 1.122 145 M CB -0.535 32.088 32.600 0.040 0.000 1.365 145 M HN 0.242 nan 8.290 nan 0.000 0.411 146 V N 0.490 120.405 119.914 0.003 0.000 2.261 146 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 146 V C 2.646 178.712 176.094 -0.046 0.000 1.047 146 V CA 2.098 64.411 62.300 0.021 0.000 1.015 146 V CB -1.145 30.703 31.823 0.043 0.000 0.642 146 V HN 0.517 nan 8.190 nan 0.000 0.446 147 A N -0.715 121.981 122.820 -0.206 0.000 1.908 147 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 147 A C 2.409 179.780 177.584 -0.355 0.000 1.181 147 A CA 2.171 53.856 52.037 -0.587 0.000 0.627 147 A CB -0.820 17.585 19.000 -0.991 0.000 0.818 147 A HN 0.329 nan 8.150 nan 0.000 0.445 148 V N -0.479 119.323 119.914 -0.186 0.000 2.759 148 V HA -0.148 3.971 4.120 -0.000 0.000 0.256 148 V C 2.148 178.251 176.094 0.014 0.000 1.080 148 V CA 1.732 63.992 62.300 -0.067 0.000 1.101 148 V CB -0.347 31.458 31.823 -0.030 0.000 0.698 148 V HN 0.520 nan 8.190 nan 0.000 0.477 149 M N -1.110 118.509 119.600 0.030 0.000 2.465 149 M HA 0.180 4.660 4.480 -0.000 0.000 0.249 149 M C 0.800 177.147 176.300 0.077 0.000 1.130 149 M CA 0.423 55.765 55.300 0.070 0.000 1.067 149 M CB -0.614 32.046 32.600 0.101 0.000 1.394 149 M HN 0.236 nan 8.290 nan 0.000 0.483 150 D N 0.938 121.398 120.400 0.100 0.000 2.767 150 D HA 0.099 4.739 4.640 -0.000 0.000 0.231 150 D C 0.863 177.265 176.300 0.169 0.000 1.105 150 D CA 0.133 54.231 54.000 0.164 0.000 1.024 150 D CB 0.290 41.247 40.800 0.262 0.000 1.123 150 D HN 0.000 nan 8.370 nan 0.000 0.470 151 S N 0.981 116.736 115.700 0.092 0.000 2.402 151 S HA -0.193 4.276 4.470 -0.000 0.000 0.233 151 S C 1.206 175.839 174.600 0.056 0.000 1.030 151 S CA 1.347 59.583 58.200 0.061 0.000 1.003 151 S CB -0.093 63.111 63.200 0.007 0.000 0.813 151 S HN 0.664 nan 8.310 nan 0.000 0.477 152 D N 0.955 121.390 120.400 0.058 0.000 2.358 152 D HA 0.026 4.665 4.640 -0.000 0.000 0.224 152 D C 0.385 176.707 176.300 0.036 0.000 1.123 152 D CA 0.577 54.601 54.000 0.040 0.000 0.833 152 D CB -1.353 39.470 40.800 0.038 0.000 0.946 152 D HN 0.327 nan 8.370 nan 0.000 0.505 153 T N -2.027 112.560 114.554 0.054 0.000 3.398 153 T HA -0.284 4.066 4.350 -0.000 0.000 0.408 153 T C 0.859 175.562 174.700 0.005 0.000 0.769 153 T CA 1.325 63.425 62.100 -0.001 0.000 2.018 153 T CB -2.955 65.821 68.868 -0.153 0.000 1.703 153 T HN 0.442 nan 8.240 nan 0.000 0.639 154 T N -3.071 111.526 114.554 0.071 0.000 3.069 154 T HA 0.537 4.886 4.350 -0.000 0.000 0.252 154 T C 2.155 176.910 174.700 0.092 0.000 1.053 154 T CA 0.550 62.688 62.100 0.064 0.000 0.964 154 T CB 0.272 69.184 68.868 0.074 0.000 1.005 154 T HN 2.043 nan 8.240 nan 0.000 0.532 155 G N 1.318 110.211 108.800 0.155 0.000 2.253 155 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.251 155 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.251 155 G C 0.017 175.012 174.900 0.158 0.000 0.998 155 G CA 0.455 45.670 45.100 0.191 0.000 0.621 155 G HN 0.719 nan 8.290 nan 0.000 0.524 156 K N -0.912 119.572 120.400 0.140 0.000 2.372 156 K HA 0.795 5.115 4.320 -0.000 0.000 0.251 156 K C -0.595 176.102 176.600 0.162 0.000 1.055 156 K CA -1.057 55.310 56.287 0.133 0.000 0.879 156 K CB 1.482 34.047 32.500 0.107 0.000 1.384 156 K HN 0.061 nan 8.250 nan 0.000 0.465 157 L N 1.556 122.899 121.223 0.199 0.000 2.280 157 L HA 0.405 4.745 4.340 -0.000 0.000 0.287 157 L C 0.590 177.651 176.870 0.318 0.000 1.023 157 L CA -0.697 54.294 54.840 0.252 0.000 0.819 157 L CB 1.378 43.633 42.059 0.327 0.000 1.212 157 L HN 0.757 nan 8.230 nan 0.000 0.420 158 G N 0.852 109.790 108.800 0.230 0.000 2.621 158 G HA2 0.083 4.043 3.960 -0.000 0.000 0.271 158 G HA3 0.083 4.043 3.960 -0.000 0.000 0.271 158 G C 0.438 175.339 174.900 0.002 0.000 1.236 158 G CA -0.309 44.920 45.100 0.214 0.000 0.958 158 G HN 0.574 nan 8.290 nan 0.000 0.512 159 F N 0.270 119.885 119.950 -0.558 0.000 2.027 159 F HA -0.195 4.332 4.527 -0.000 0.000 0.297 159 F C 2.675 178.262 175.800 -0.355 0.000 1.129 159 F CA 2.590 59.905 58.000 -1.141 0.000 1.195 159 F CB -0.059 38.471 39.000 -0.784 0.000 0.960 159 F HN 0.413 nan 8.300 nan 0.000 0.485 160 E N 0.492 120.524 120.200 -0.280 0.000 2.130 160 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 160 E C 2.142 178.666 176.600 -0.125 0.000 0.998 160 E CA 1.887 58.145 56.400 -0.237 0.000 0.806 160 E CB -0.509 29.174 29.700 -0.028 0.000 0.738 160 E HN 0.667 nan 8.360 nan 0.000 0.459 161 E N -0.228 119.955 120.200 -0.028 0.000 2.047 161 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 161 E C 1.939 178.615 176.600 0.127 0.000 0.987 161 E CA 0.717 57.156 56.400 0.065 0.000 0.799 161 E CB -0.280 29.479 29.700 0.098 0.000 0.752 161 E HN 0.162 nan 8.360 nan 0.000 0.449 162 F N 2.267 122.226 119.950 0.015 0.000 2.134 162 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 162 F C 2.245 178.141 175.800 0.159 0.000 1.097 162 F CA 1.485 59.566 58.000 0.136 0.000 1.264 162 F CB 0.083 39.246 39.000 0.272 0.000 1.001 162 F HN -0.206 nan 8.300 nan 0.000 0.479 163 K N -0.631 119.830 120.400 0.101 0.000 2.026 163 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 163 K C 2.218 178.740 176.600 -0.130 0.000 1.048 163 K CA 1.886 58.182 56.287 0.014 0.000 0.929 163 K CB -0.910 31.393 32.500 -0.329 0.000 0.713 163 K HN 0.425 nan 8.250 nan 0.000 0.439 164 Y N 1.501 121.681 120.300 -0.200 0.000 2.097 164 Y HA -0.280 4.270 4.550 -0.001 0.000 0.282 164 Y C 2.167 177.916 175.900 -0.251 0.000 1.152 164 Y CA 1.662 59.640 58.100 -0.203 0.000 1.136 164 Y CB -0.516 37.862 38.460 -0.137 0.000 0.975 164 Y HN 0.078 nan 8.280 nan 0.000 0.498 165 L N -0.046 121.101 121.223 -0.127 0.000 1.989 165 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 165 L C 2.371 179.004 176.870 -0.394 0.000 1.071 165 L CA 2.232 56.926 54.840 -0.244 0.000 0.749 165 L CB -1.254 40.722 42.059 -0.138 0.000 0.890 165 L HN 0.604 nan 8.230 nan 0.000 0.431 166 W N 0.171 121.132 121.300 -0.564 0.000 2.388 166 W HA -0.217 4.442 4.660 -0.001 0.000 0.294 166 W C 2.111 178.364 176.519 -0.444 0.000 1.212 166 W CA 1.369 58.427 57.345 -0.479 0.000 1.271 166 W CB -0.165 29.072 29.460 -0.372 0.000 1.126 166 W HN 0.351 nan 8.180 nan 0.000 0.535 167 N N 0.586 118.977 118.700 -0.515 0.000 2.166 167 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 167 N C 1.292 176.326 175.510 -0.794 0.000 1.019 167 N CA 1.608 54.301 53.050 -0.596 0.000 0.856 167 N CB -0.932 37.257 38.487 -0.498 0.000 0.993 167 N HN 0.417 nan 8.380 nan 0.000 0.426 168 N N 0.481 118.579 118.700 -1.003 0.000 2.106 168 N HA 0.025 4.765 4.740 -0.000 0.000 0.188 168 N C 1.811 176.417 175.510 -1.507 0.000 1.029 168 N CA 0.605 52.717 53.050 -1.563 0.000 0.848 168 N CB 0.043 37.408 38.487 -1.870 0.000 1.007 168 N HN 0.135 nan 8.380 nan 0.000 0.423 169 I N 1.439 121.422 120.570 -0.978 0.000 2.163 169 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 169 I C 2.475 178.241 176.117 -0.584 0.000 1.085 169 I CA 1.137 62.086 61.300 -0.585 0.000 1.347 169 I CB -0.249 37.393 38.000 -0.597 0.000 1.044 169 I HN 0.166 nan 8.210 nan 0.000 0.408 170 K N 1.156 121.028 120.400 -0.880 0.000 2.001 170 K HA -0.295 4.024 4.320 -0.000 0.000 0.214 170 K C 2.258 178.650 176.600 -0.346 0.000 1.050 170 K CA 2.021 57.922 56.287 -0.644 0.000 0.934 170 K CB -0.159 31.964 32.500 -0.629 0.000 0.718 170 K HN 0.145 nan 8.250 nan 0.000 0.443 171 K N -0.407 119.749 120.400 -0.407 0.000 2.057 171 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 171 K C 1.976 178.581 176.600 0.009 0.000 1.049 171 K CA 1.582 57.725 56.287 -0.240 0.000 0.931 171 K CB -0.093 32.189 32.500 -0.363 0.000 0.714 171 K HN 0.253 nan 8.250 nan 0.000 0.440 172 W N 1.445 122.708 121.300 -0.062 0.000 2.425 172 W HA -0.091 4.569 4.660 0.000 0.000 0.277 172 W C 2.175 178.835 176.519 0.236 0.000 1.231 172 W CA 0.366 57.762 57.345 0.085 0.000 1.248 172 W CB -0.890 28.561 29.460 -0.015 0.000 1.117 172 W HN 0.337 nan 8.180 nan 0.000 0.568 173 Q N 0.818 120.828 119.800 0.350 0.000 2.079 173 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 173 Q C 2.190 178.341 176.000 0.252 0.000 0.974 173 Q CA 2.062 58.087 55.803 0.371 0.000 0.840 173 Q CB -0.394 28.451 28.738 0.179 0.000 0.898 173 Q HN 0.170 nan 8.270 nan 0.000 0.430 174 A N 0.731 123.644 122.820 0.154 0.000 1.930 174 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 174 A C 2.164 179.866 177.584 0.197 0.000 1.175 174 A CA 1.098 53.208 52.037 0.122 0.000 0.627 174 A CB -0.584 18.453 19.000 0.063 0.000 0.815 174 A HN 0.421 nan 8.150 nan 0.000 0.443 175 I N -2.058 118.679 120.570 0.278 0.000 2.315 175 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 175 I C 2.406 178.732 176.117 0.348 0.000 1.117 175 I CA 1.466 62.982 61.300 0.360 0.000 1.404 175 I CB -0.338 37.889 38.000 0.378 0.000 1.071 175 I HN 0.533 nan 8.210 nan 0.000 0.419 176 Y N 2.166 122.517 120.300 0.084 0.000 2.128 176 Y HA -0.293 4.256 4.550 -0.001 0.000 0.284 176 Y C 2.480 178.362 175.900 -0.030 0.000 1.154 176 Y CA 1.691 59.679 58.100 -0.186 0.000 1.149 176 Y CB -0.009 38.368 38.460 -0.138 0.000 0.976 176 Y HN -0.052 nan 8.280 nan 0.000 0.505 177 K N 0.262 120.814 120.400 0.254 0.000 2.057 177 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 177 K C 2.107 178.722 176.600 0.025 0.000 1.050 177 K CA 1.570 57.934 56.287 0.127 0.000 0.935 177 K CB -0.677 31.884 32.500 0.101 0.000 0.715 177 K HN 0.531 nan 8.250 nan 0.000 0.439 178 Q N -0.455 119.375 119.800 0.050 0.000 2.096 178 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 178 Q C 1.197 177.012 176.000 -0.307 0.000 0.982 178 Q CA 1.480 57.223 55.803 -0.099 0.000 0.850 178 Q CB 0.032 28.755 28.738 -0.024 0.000 0.901 178 Q HN 0.227 nan 8.270 nan 0.000 0.422 179 F N -0.089 119.799 119.950 -0.104 0.000 2.727 179 F HA 0.098 4.625 4.527 -0.000 0.000 0.302 179 F C 0.402 176.080 175.800 -0.204 0.000 1.097 179 F CA -0.055 57.861 58.000 -0.140 0.000 1.330 179 F CB 0.449 39.369 39.000 -0.133 0.000 1.084 179 F HN -0.020 nan 8.300 nan 0.000 0.578 180 D N 0.865 121.185 120.400 -0.132 0.000 2.741 180 D HA 0.045 4.684 4.640 -0.000 0.000 0.233 180 D C 1.573 177.812 176.300 -0.102 0.000 1.160 180 D CA 0.084 53.983 54.000 -0.169 0.000 1.003 180 D CB 0.213 40.890 40.800 -0.205 0.000 1.064 180 D HN 0.148 nan 8.370 nan 0.000 0.503 181 V N 0.223 120.079 119.914 -0.096 0.000 2.490 181 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 181 V C 1.325 177.382 176.094 -0.062 0.000 1.061 181 V CA 1.828 64.074 62.300 -0.090 0.000 1.064 181 V CB -0.599 31.167 31.823 -0.095 0.000 0.670 181 V HN 0.360 nan 8.190 nan 0.000 0.461 182 D N -0.647 119.722 120.400 -0.052 0.000 2.328 182 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 182 D C 0.895 177.178 176.300 -0.030 0.000 1.072 182 D CA -0.268 53.710 54.000 -0.037 0.000 0.850 182 D CB -0.419 40.363 40.800 -0.031 0.000 0.922 182 D HN 0.433 nan 8.370 nan 0.000 0.516 183 R N 0.164 120.644 120.500 -0.034 0.000 3.416 183 R HA -0.153 4.187 4.340 -0.000 0.000 0.263 183 R C 0.812 177.108 176.300 -0.008 0.000 1.053 183 R CA 0.926 57.015 56.100 -0.018 0.000 0.705 183 R CB -3.385 26.908 30.300 -0.012 0.000 1.124 183 R HN 0.508 nan 8.270 nan 0.000 0.444 184 S N -1.878 113.814 115.700 -0.014 0.000 2.548 184 S HA 0.254 4.723 4.470 -0.000 0.000 0.215 184 S C 1.475 176.088 174.600 0.023 0.000 0.976 184 S CA 0.769 58.968 58.200 -0.001 0.000 0.908 184 S CB 0.880 64.074 63.200 -0.010 0.000 0.781 184 S HN 1.056 nan 8.310 nan 0.000 0.519 185 G N 0.919 109.741 108.800 0.037 0.000 2.176 185 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 185 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 185 G C 0.225 175.231 174.900 0.178 0.000 0.979 185 G CA 0.436 45.603 45.100 0.113 0.000 0.641 185 G HN 1.332 nan 8.290 nan 0.000 0.530 186 T N -1.694 112.876 114.554 0.028 0.000 2.901 186 T HA 0.738 5.087 4.350 -0.000 0.000 0.293 186 T C -0.391 174.156 174.700 -0.254 0.000 1.084 186 T CA -1.042 61.042 62.100 -0.027 0.000 1.008 186 T CB 2.366 71.256 68.868 0.037 0.000 1.170 186 T HN 0.376 nan 8.240 nan 0.000 0.509 187 I N 2.319 122.705 120.570 -0.308 0.000 2.291 187 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 187 I C 1.401 177.456 176.117 -0.103 0.000 1.050 187 I CA -0.215 60.909 61.300 -0.294 0.000 1.245 187 I CB 0.120 37.908 38.000 -0.353 0.000 1.405 187 I HN 1.025 nan 8.210 nan 0.000 0.478 188 G N 3.622 112.375 108.800 -0.080 0.000 2.614 188 G HA2 0.074 4.034 3.960 -0.000 0.000 0.239 188 G HA3 0.074 4.034 3.960 -0.000 0.000 0.239 188 G C 0.959 175.836 174.900 -0.038 0.000 1.240 188 G CA -0.107 44.968 45.100 -0.042 0.000 0.842 188 G HN 0.671 nan 8.290 nan 0.000 0.584 189 S N -0.075 115.604 115.700 -0.034 0.000 2.383 189 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 189 S C 2.564 177.115 174.600 -0.083 0.000 1.030 189 S CA 2.113 60.282 58.200 -0.053 0.000 1.002 189 S CB -0.349 62.828 63.200 -0.038 0.000 0.829 189 S HN 0.922 nan 8.310 nan 0.000 0.467 190 S N 0.014 115.679 115.700 -0.058 0.000 2.496 190 S HA 0.120 4.590 4.470 -0.000 0.000 0.224 190 S C 1.329 175.899 174.600 -0.050 0.000 0.996 190 S CA 0.561 58.726 58.200 -0.059 0.000 0.927 190 S CB -0.311 62.870 63.200 -0.032 0.000 0.774 190 S HN 0.663 nan 8.310 nan 0.000 0.524 191 E N 0.963 121.147 120.200 -0.028 0.000 2.400 191 E HA 0.299 4.649 4.350 -0.000 0.000 0.195 191 E C 1.677 178.259 176.600 -0.030 0.000 1.012 191 E CA 0.015 56.443 56.400 0.047 0.000 0.875 191 E CB -0.212 29.541 29.700 0.088 0.000 0.859 191 E HN 0.373 nan 8.360 nan 0.000 0.498 192 L N 1.190 122.350 121.223 -0.105 0.000 2.012 192 L HA -0.146 4.193 4.340 -0.000 0.000 0.210 192 L C -0.672 176.010 176.870 -0.314 0.000 1.073 192 L CA 1.569 56.332 54.840 -0.129 0.000 0.748 192 L CB -1.001 40.965 42.059 -0.155 0.000 0.891 192 L HN 0.130 nan 8.230 nan 0.000 0.431 193 P HA -0.155 nan 4.420 nan 0.000 0.215 193 P C 1.542 178.643 177.300 -0.333 0.000 1.153 193 P CA 1.774 64.363 63.100 -0.851 0.000 0.853 193 P CB -0.207 31.028 31.700 -0.775 0.000 0.788 194 G N 0.044 108.699 108.800 -0.241 0.000 2.446 194 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 194 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 194 G C 1.662 176.104 174.900 -0.762 0.000 1.168 194 G CA 1.052 46.022 45.100 -0.217 0.000 0.771 194 G HN 0.321 nan 8.290 nan 0.000 0.551 195 A N 0.366 122.525 122.820 -1.102 0.000 1.877 195 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 195 A C 2.184 179.586 177.584 -0.303 0.000 1.186 195 A CA 1.497 52.881 52.037 -1.088 0.000 0.620 195 A CB -0.579 18.148 19.000 -0.455 0.000 0.822 195 A HN 0.262 nan 8.150 nan 0.000 0.443 196 F N 0.394 120.172 119.950 -0.287 0.000 2.095 196 F HA -0.147 4.379 4.527 -0.000 0.000 0.298 196 F C 2.504 178.251 175.800 -0.089 0.000 1.104 196 F CA 1.765 59.689 58.000 -0.127 0.000 1.232 196 F CB -0.588 38.411 39.000 -0.001 0.000 0.987 196 F HN 0.325 nan 8.300 nan 0.000 0.475 197 E N -0.190 120.012 120.200 0.003 0.000 2.085 197 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 197 E C 2.374 178.916 176.600 -0.098 0.000 0.994 197 E CA 1.105 57.392 56.400 -0.189 0.000 0.801 197 E CB -0.418 29.249 29.700 -0.054 0.000 0.743 197 E HN 0.368 nan 8.360 nan 0.000 0.453 198 A N 1.203 123.985 122.820 -0.064 0.000 2.019 198 A HA -0.070 4.249 4.320 -0.000 0.000 0.219 198 A C 2.203 179.825 177.584 0.063 0.000 1.164 198 A CA 1.488 53.554 52.037 0.049 0.000 0.644 198 A CB -0.290 18.778 19.000 0.112 0.000 0.805 198 A HN 0.259 nan 8.150 nan 0.000 0.449 199 A N -1.938 120.904 122.820 0.038 0.000 2.251 199 A HA 0.434 4.753 4.320 -0.000 0.000 0.209 199 A C 1.690 179.210 177.584 -0.106 0.000 1.187 199 A CA 1.079 53.180 52.037 0.107 0.000 0.823 199 A CB -0.848 18.224 19.000 0.120 0.000 0.846 199 A HN 1.823 nan 8.150 nan 0.000 0.486 200 G N -1.838 106.868 108.800 -0.156 0.000 2.157 200 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 200 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 200 G C -0.080 174.523 174.900 -0.494 0.000 0.979 200 G CA 0.099 45.043 45.100 -0.261 0.000 0.650 200 G HN 0.356 nan 8.290 nan 0.000 0.529 201 F N 0.954 120.709 119.950 -0.324 0.000 2.410 201 F HA 0.657 5.184 4.527 -0.000 0.000 0.349 201 F C 0.695 176.213 175.800 -0.470 0.000 1.117 201 F CA -0.537 57.294 58.000 -0.281 0.000 1.104 201 F CB 1.229 40.190 39.000 -0.065 0.000 1.122 201 F HN 0.098 nan 8.300 nan 0.000 0.483 202 H N 4.269 123.459 119.070 0.201 0.000 2.860 202 H HA 0.482 5.037 4.556 -0.001 0.000 0.312 202 H C -0.263 175.142 175.328 0.128 0.000 0.995 202 H CA -0.460 55.688 56.048 0.167 0.000 1.311 202 H CB 0.966 30.779 29.762 0.085 0.000 1.478 202 H HN 0.476 nan 8.280 nan 0.000 0.508 203 L N 1.616 122.861 121.223 0.037 0.000 2.695 203 L HA 0.550 4.890 4.340 -0.000 0.000 0.211 203 L C -0.002 176.746 176.870 -0.203 0.000 1.839 203 L CA -0.996 53.720 54.840 -0.206 0.000 2.948 203 L CB 0.269 41.922 42.059 -0.676 0.000 2.799 203 L HN 0.596 nan 8.230 nan 0.000 0.731 204 N N -2.662 115.789 118.700 -0.415 0.000 3.185 204 N HA 0.080 4.820 4.740 -0.000 0.000 0.238 204 N C -0.137 175.323 175.510 -0.082 0.000 1.451 204 N CA -0.640 52.337 53.050 -0.121 0.000 0.888 204 N CB 0.555 39.022 38.487 -0.035 0.000 1.413 204 N HN 0.193 nan 8.380 nan 0.000 0.511 205 E N -0.150 120.107 120.200 0.094 0.000 2.114 205 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 205 E C 1.146 177.810 176.600 0.107 0.000 1.008 205 E CA 1.758 58.241 56.400 0.138 0.000 0.810 205 E CB -0.632 29.129 29.700 0.101 0.000 0.739 205 E HN 0.744 nan 8.360 nan 0.000 0.456 206 H N -0.267 118.777 119.070 -0.043 0.000 2.353 206 H HA -0.093 4.462 4.556 -0.001 0.000 0.300 206 H C 1.944 177.214 175.328 -0.097 0.000 1.090 206 H CA 0.742 56.755 56.048 -0.058 0.000 1.327 206 H CB 0.283 30.010 29.762 -0.058 0.000 1.383 206 H HN 0.028 nan 8.280 nan 0.000 0.508 207 L N 0.296 121.382 121.223 -0.228 0.000 2.005 207 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 207 L C 2.385 179.073 176.870 -0.303 0.000 1.072 207 L CA 1.393 56.023 54.840 -0.348 0.000 0.744 207 L CB -1.645 40.168 42.059 -0.410 0.000 0.895 207 L HN 0.339 nan 8.230 nan 0.000 0.433 208 Y N 0.213 120.389 120.300 -0.207 0.000 2.193 208 Y HA -0.229 4.320 4.550 -0.001 0.000 0.285 208 Y C 2.928 178.712 175.900 -0.193 0.000 1.166 208 Y CA 1.301 59.233 58.100 -0.279 0.000 1.181 208 Y CB -1.189 37.111 38.460 -0.266 0.000 0.976 208 Y HN 0.154 nan 8.280 nan 0.000 0.520 209 S N -0.476 115.234 115.700 0.016 0.000 2.359 209 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 209 S C 2.075 176.647 174.600 -0.046 0.000 1.035 209 S CA 1.533 59.731 58.200 -0.004 0.000 1.018 209 S CB -0.313 62.902 63.200 0.026 0.000 0.876 209 S HN 0.380 nan 8.310 nan 0.000 0.448 210 M N 0.452 119.983 119.600 -0.115 0.000 2.175 210 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 210 M C 1.945 178.216 176.300 -0.049 0.000 1.063 210 M CA 1.010 56.241 55.300 -0.115 0.000 1.119 210 M CB -0.836 31.643 32.600 -0.203 0.000 1.377 210 M HN 0.260 nan 8.290 nan 0.000 0.415 211 I N 0.797 121.346 120.570 -0.035 0.000 2.179 211 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 211 I C 2.453 178.648 176.117 0.130 0.000 1.088 211 I CA 1.377 62.722 61.300 0.076 0.000 1.357 211 I CB -0.865 37.098 38.000 -0.061 0.000 1.051 211 I HN 0.176 nan 8.210 nan 0.000 0.409 212 I N 0.454 121.046 120.570 0.037 0.000 2.127 212 I HA -0.286 3.883 4.170 -0.000 0.000 0.241 212 I C 2.693 178.829 176.117 0.032 0.000 1.075 212 I CA 1.329 62.653 61.300 0.040 0.000 1.334 212 I CB -1.396 36.605 38.000 0.002 0.000 1.040 212 I HN 0.298 nan 8.210 nan 0.000 0.405 213 R N 0.807 121.305 120.500 -0.003 0.000 2.103 213 R HA -0.239 4.101 4.340 -0.000 0.000 0.242 213 R C 2.416 178.675 176.300 -0.067 0.000 1.142 213 R CA 1.994 58.077 56.100 -0.030 0.000 0.960 213 R CB -0.150 30.126 30.300 -0.039 0.000 0.858 213 R HN 0.122 nan 8.270 nan 0.000 0.439 214 R N -1.033 119.407 120.500 -0.099 0.000 2.173 214 R HA -0.019 4.321 4.340 -0.000 0.000 0.208 214 R C 0.674 176.694 176.300 -0.467 0.000 1.035 214 R CA 1.427 57.349 56.100 -0.297 0.000 1.004 214 R CB 0.036 30.102 30.300 -0.390 0.000 0.917 214 R HN 0.393 nan 8.270 nan 0.000 0.462 215 Y N -1.363 118.928 120.300 -0.015 0.000 2.471 215 Y HA 0.470 5.020 4.550 0.001 0.000 0.249 215 Y C 0.273 176.186 175.900 0.022 0.000 1.116 215 Y CA -0.350 57.752 58.100 0.003 0.000 1.240 215 Y CB 0.908 39.376 38.460 0.013 0.000 1.251 215 Y HN -0.128 nan 8.280 nan 0.000 0.527 216 S N 0.475 116.253 115.700 0.131 0.000 2.722 216 S HA 0.232 4.702 4.470 -0.000 0.000 0.292 216 S C -0.474 174.156 174.600 0.049 0.000 1.135 216 S CA -0.893 57.364 58.200 0.094 0.000 1.003 216 S CB 0.862 64.103 63.200 0.070 0.000 1.067 216 S HN 0.311 nan 8.310 nan 0.000 0.546 217 D N 0.426 120.853 120.400 0.044 0.000 2.478 217 D HA 0.180 4.820 4.640 -0.000 0.000 0.274 217 D C 0.902 177.212 176.300 0.016 0.000 1.234 217 D CA -0.452 53.563 54.000 0.026 0.000 1.069 217 D CB 0.135 40.953 40.800 0.029 0.000 1.113 217 D HN 0.272 nan 8.370 nan 0.000 0.571 218 E N -0.292 119.914 120.200 0.010 0.000 2.130 218 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 218 E C 1.897 178.500 176.600 0.006 0.000 0.998 218 E CA 1.612 58.015 56.400 0.005 0.000 0.806 218 E CB -0.764 28.939 29.700 0.004 0.000 0.738 218 E HN 0.731 nan 8.360 nan 0.000 0.459 219 G N -0.591 108.213 108.800 0.008 0.000 3.088 219 G HA2 0.218 4.177 3.960 -0.000 0.000 0.212 219 G HA3 0.218 4.177 3.960 -0.000 0.000 0.212 219 G C 1.030 175.932 174.900 0.004 0.000 1.173 219 G CA 0.357 45.461 45.100 0.005 0.000 0.779 219 G HN 0.398 nan 8.290 nan 0.000 0.540 220 G N -0.237 108.568 108.800 0.008 0.000 2.143 220 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.249 220 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.249 220 G C 0.156 175.064 174.900 0.014 0.000 0.981 220 G CA -0.052 45.052 45.100 0.007 0.000 0.665 220 G HN 0.481 nan 8.290 nan 0.000 0.528 221 N N -0.040 118.673 118.700 0.022 0.000 2.473 221 N HA 0.586 5.325 4.740 -0.000 0.000 0.291 221 N C -0.187 175.362 175.510 0.065 0.000 1.083 221 N CA -0.227 52.841 53.050 0.029 0.000 0.951 221 N CB 1.461 39.961 38.487 0.021 0.000 1.164 221 N HN 0.374 nan 8.380 nan 0.000 0.480 222 M N 2.013 121.665 119.600 0.087 0.000 2.181 222 M HA 0.167 4.647 4.480 -0.000 0.000 0.323 222 M C -0.980 175.442 176.300 0.202 0.000 1.004 222 M CA -0.810 54.586 55.300 0.161 0.000 0.941 222 M CB 0.960 33.701 32.600 0.235 0.000 1.579 222 M HN 0.528 nan 8.290 nan 0.000 0.427 223 D N 2.900 123.427 120.400 0.210 0.000 2.451 223 D HA 0.068 4.708 4.640 -0.000 0.000 0.259 223 D C 0.608 177.109 176.300 0.335 0.000 1.201 223 D CA -0.355 53.807 54.000 0.269 0.000 1.028 223 D CB 0.332 41.222 40.800 0.150 0.000 1.095 223 D HN 0.579 nan 8.370 nan 0.000 0.539 224 F N 0.606 120.583 119.950 0.046 0.000 2.095 224 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 224 F C 2.002 177.705 175.800 -0.162 0.000 1.104 224 F CA 2.394 60.232 58.000 -0.271 0.000 1.232 224 F CB -0.227 38.466 39.000 -0.512 0.000 0.987 224 F HN 0.480 nan 8.300 nan 0.000 0.475 225 D N -0.928 119.263 120.400 -0.348 0.000 2.144 225 D HA -0.218 4.422 4.640 -0.000 0.000 0.200 225 D C 1.567 177.735 176.300 -0.219 0.000 0.978 225 D CA 1.544 55.127 54.000 -0.696 0.000 0.833 225 D CB -1.229 38.916 40.800 -1.091 0.000 0.961 225 D HN 0.473 nan 8.370 nan 0.000 0.470 226 N N -0.342 118.324 118.700 -0.058 0.000 2.188 226 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 226 N C 1.782 177.266 175.510 -0.045 0.000 1.018 226 N CA 0.553 53.655 53.050 0.087 0.000 0.858 226 N CB -0.234 38.379 38.487 0.210 0.000 0.989 226 N HN 0.100 nan 8.380 nan 0.000 0.426 227 F N 2.066 121.914 119.950 -0.172 0.000 2.102 227 F HA -0.157 4.370 4.527 -0.001 0.000 0.298 227 F C 2.131 177.663 175.800 -0.446 0.000 1.105 227 F CA 1.160 59.008 58.000 -0.253 0.000 1.239 227 F CB -0.039 38.947 39.000 -0.023 0.000 0.991 227 F HN -0.070 nan 8.300 nan 0.000 0.474 228 I N 0.480 120.847 120.570 -0.338 0.000 2.202 228 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 228 I C 2.812 178.778 176.117 -0.253 0.000 1.091 228 I CA 1.795 62.906 61.300 -0.316 0.000 1.368 228 I CB -1.730 36.156 38.000 -0.190 0.000 1.058 228 I HN 0.350 nan 8.210 nan 0.000 0.410 229 S N 0.031 115.661 115.700 -0.117 0.000 2.382 229 S HA -0.235 4.235 4.470 -0.000 0.000 0.228 229 S C 2.395 176.820 174.600 -0.292 0.000 1.027 229 S CA 1.361 59.524 58.200 -0.062 0.000 0.991 229 S CB -1.273 61.990 63.200 0.105 0.000 0.823 229 S HN 0.549 nan 8.310 nan 0.000 0.469 230 C N 1.520 120.434 119.300 -0.643 0.000 2.436 230 C HA 0.101 4.560 4.460 -0.000 0.000 0.277 230 C C 2.668 177.144 174.990 -0.857 0.000 1.241 230 C CA 0.925 59.303 59.018 -1.066 0.000 1.721 230 C CB -1.706 25.150 27.740 -1.472 0.000 2.043 230 C HN 0.702 nan 8.230 nan 0.000 0.472 231 L N 0.561 121.109 121.223 -1.125 0.000 2.093 231 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 231 L C 2.685 179.027 176.870 -0.880 0.000 1.085 231 L CA 1.243 55.208 54.840 -1.459 0.000 0.755 231 L CB -0.784 39.809 42.059 -2.443 0.000 0.904 231 L HN 0.268 nan 8.230 nan 0.000 0.435 232 V N 0.022 119.693 119.914 -0.406 0.000 2.287 232 V HA -0.329 3.790 4.120 -0.000 0.000 0.248 232 V C 2.702 178.816 176.094 0.033 0.000 1.053 232 V CA 2.033 64.407 62.300 0.122 0.000 1.027 232 V CB -0.661 31.241 31.823 0.132 0.000 0.646 232 V HN 0.459 nan 8.190 nan 0.000 0.447 233 R N -0.548 119.892 120.500 -0.100 0.000 2.066 233 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 233 R C 2.294 178.560 176.300 -0.056 0.000 1.131 233 R CA 1.671 57.736 56.100 -0.058 0.000 0.955 233 R CB -0.359 29.904 30.300 -0.060 0.000 0.851 233 R HN 0.421 nan 8.270 nan 0.000 0.432 234 L N 1.380 122.486 121.223 -0.195 0.000 2.046 234 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 234 L C 1.715 178.734 176.870 0.248 0.000 1.077 234 L CA 2.313 57.066 54.840 -0.145 0.000 0.747 234 L CB -0.691 41.022 42.059 -0.577 0.000 0.896 234 L HN 0.242 nan 8.230 nan 0.000 0.432 235 D N -0.857 119.730 120.400 0.311 0.000 2.097 235 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 235 D C 2.122 178.671 176.300 0.415 0.000 0.989 235 D CA 1.439 55.790 54.000 0.584 0.000 0.827 235 D CB -0.062 41.132 40.800 0.656 0.000 0.966 235 D HN 0.394 nan 8.370 nan 0.000 0.456 236 A N 0.038 123.027 122.820 0.283 0.000 1.933 236 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 236 A C 2.153 179.837 177.584 0.167 0.000 1.175 236 A CA 1.609 53.765 52.037 0.198 0.000 0.628 236 A CB -0.544 18.533 19.000 0.129 0.000 0.814 236 A HN 0.273 nan 8.150 nan 0.000 0.444 237 M N -1.820 117.862 119.600 0.136 0.000 2.229 237 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 237 M C 1.868 178.237 176.300 0.115 0.000 1.063 237 M CA 0.907 56.249 55.300 0.070 0.000 1.114 237 M CB -1.525 31.051 32.600 -0.041 0.000 1.387 237 M HN 0.428 nan 8.290 nan 0.000 0.420 238 F N 0.687 120.735 119.950 0.162 0.000 2.113 238 F HA -0.127 4.400 4.527 0.001 0.000 0.297 238 F C 2.570 178.486 175.800 0.192 0.000 1.103 238 F CA 1.492 59.602 58.000 0.184 0.000 1.248 238 F CB -0.383 38.739 39.000 0.202 0.000 0.999 238 F HN 0.128 nan 8.300 nan 0.000 0.475 239 R N -0.282 120.432 120.500 0.357 0.000 2.096 239 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 239 R C 2.386 178.789 176.300 0.171 0.000 1.127 239 R CA 1.113 57.345 56.100 0.220 0.000 0.968 239 R CB -0.766 29.622 30.300 0.148 0.000 0.861 239 R HN 0.283 nan 8.270 nan 0.000 0.440 240 A N 0.909 123.830 122.820 0.167 0.000 1.877 240 A HA -0.206 4.113 4.320 -0.000 0.000 0.216 240 A C 1.940 179.610 177.584 0.143 0.000 1.186 240 A CA 1.177 53.289 52.037 0.124 0.000 0.620 240 A CB -0.652 18.413 19.000 0.109 0.000 0.822 240 A HN 0.309 nan 8.150 nan 0.000 0.443 241 F N 0.714 120.700 119.950 0.061 0.000 2.031 241 F HA -0.175 4.352 4.527 -0.001 0.000 0.295 241 F C 2.291 178.135 175.800 0.075 0.000 1.133 241 F CA 2.319 60.353 58.000 0.058 0.000 1.188 241 F CB -0.328 38.695 39.000 0.038 0.000 0.974 241 F HN 0.128 nan 8.300 nan 0.000 0.473 242 K N -0.139 120.428 120.400 0.278 0.000 2.059 242 K HA -0.219 4.100 4.320 -0.000 0.000 0.212 242 K C 2.165 178.779 176.600 0.023 0.000 1.050 242 K CA 2.077 58.459 56.287 0.159 0.000 0.927 242 K CB -0.632 31.989 32.500 0.202 0.000 0.714 242 K HN 0.216 nan 8.250 nan 0.000 0.447 243 S N 0.997 116.714 115.700 0.029 0.000 2.382 243 S HA -0.104 4.365 4.470 -0.000 0.000 0.228 243 S C 1.754 176.325 174.600 -0.049 0.000 1.027 243 S CA 0.905 59.102 58.200 -0.004 0.000 0.991 243 S CB -0.117 63.089 63.200 0.010 0.000 0.823 243 S HN 0.112 nan 8.310 nan 0.000 0.469 244 L N 1.378 122.543 121.223 -0.096 0.000 2.313 244 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 244 L C 1.624 178.374 176.870 -0.201 0.000 1.119 244 L CA 1.154 55.912 54.840 -0.137 0.000 0.809 244 L CB -0.431 41.536 42.059 -0.154 0.000 0.933 244 L HN 0.209 nan 8.230 nan 0.000 0.449 245 D N -0.415 119.829 120.400 -0.260 0.000 2.130 245 D HA -0.012 4.628 4.640 -0.000 0.000 0.292 245 D C 1.285 177.522 176.300 -0.104 0.000 1.146 245 D CA 1.399 55.258 54.000 -0.235 0.000 0.883 245 D CB 0.546 41.198 40.800 -0.247 0.000 0.936 245 D HN 0.305 nan 8.370 nan 0.000 0.298 246 K N -2.288 118.078 120.400 -0.056 0.000 3.017 246 K HA 0.056 4.375 4.320 -0.000 0.000 0.300 246 K C -0.209 176.391 176.600 -0.000 0.000 3.055 246 K CA -0.128 56.144 56.287 -0.024 0.000 1.615 246 K CB 0.205 32.691 32.500 -0.024 0.000 3.259 246 K HN 0.112 nan 8.250 nan 0.000 0.262 247 D N 0.247 120.651 120.400 0.006 0.000 2.497 247 D HA 0.261 4.900 4.640 -0.000 0.000 0.256 247 D C 0.623 176.940 176.300 0.028 0.000 1.273 247 D CA 0.635 54.647 54.000 0.019 0.000 0.812 247 D CB 1.895 42.703 40.800 0.013 0.000 1.190 247 D HN 0.461 nan 8.370 nan 0.000 0.524 248 G N 1.124 109.941 108.800 0.029 0.000 3.038 248 G HA2 0.091 4.050 3.960 -0.000 0.000 0.168 248 G HA3 0.091 4.050 3.960 -0.000 0.000 0.168 248 G C 1.142 176.076 174.900 0.056 0.000 1.559 248 G CA 0.906 46.029 45.100 0.039 0.000 0.990 248 G HN 0.058 nan 8.290 nan 0.000 0.765 249 T N -0.309 114.270 114.554 0.042 0.000 2.094 249 T HA -0.153 4.197 4.350 -0.000 0.000 0.168 249 T C 2.435 177.198 174.700 0.105 0.000 1.703 249 T CA 3.407 65.540 62.100 0.054 0.000 0.917 249 T CB -1.567 67.317 68.868 0.027 0.000 0.769 249 T HN 2.627 nan 8.240 nan 0.000 0.444 250 G N 0.993 109.887 108.800 0.157 0.000 2.204 250 G HA2 -0.088 3.871 3.960 -0.000 0.000 0.244 250 G HA3 -0.088 3.871 3.960 -0.000 0.000 0.244 250 G C -0.136 175.019 174.900 0.425 0.000 1.062 250 G CA 0.804 46.107 45.100 0.339 0.000 0.798 250 G HN 1.262 nan 8.290 nan 0.000 0.496 251 Q N -0.229 119.770 119.800 0.331 0.000 3.429 251 Q HA 0.420 4.759 4.340 -0.000 0.000 0.190 251 Q C 0.358 176.423 176.000 0.108 0.000 0.807 251 Q CA -0.702 55.286 55.803 0.309 0.000 0.854 251 Q CB 0.455 29.290 28.738 0.163 0.000 1.481 251 Q HN 0.916 nan 8.270 nan 0.000 0.463 252 I N -1.314 119.259 120.570 0.006 0.000 2.823 252 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 252 I C -0.323 175.798 176.117 0.005 0.000 1.091 252 I CA -0.576 60.651 61.300 -0.120 0.000 1.365 252 I CB 1.169 38.968 38.000 -0.334 0.000 1.427 252 I HN 0.549 nan 8.210 nan 0.000 0.583 253 Q N 3.391 123.182 119.800 -0.015 0.000 2.365 253 Q HA 0.729 5.069 4.340 -0.000 0.000 0.269 253 Q C -1.685 174.327 176.000 0.020 0.000 1.061 253 Q CA -0.820 54.987 55.803 0.008 0.000 0.816 253 Q CB 2.552 31.288 28.738 -0.003 0.000 1.325 253 Q HN 0.742 nan 8.270 nan 0.000 0.446 254 V N 3.384 123.321 119.914 0.039 0.000 2.969 254 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 254 V C -1.441 174.689 176.094 0.059 0.000 1.192 254 V CA -0.575 61.770 62.300 0.074 0.000 0.962 254 V CB 2.219 34.139 31.823 0.162 0.000 1.045 254 V HN 1.099 nan 8.190 nan 0.000 0.428 255 N N 4.197 122.938 118.700 0.068 0.000 2.431 255 N HA 0.300 5.040 4.740 -0.000 0.000 0.289 255 N C 0.696 176.269 175.510 0.104 0.000 1.277 255 N CA 0.166 53.247 53.050 0.052 0.000 0.972 255 N CB 0.366 38.877 38.487 0.040 0.000 1.143 255 N HN 0.563 nan 8.380 nan 0.000 0.578 256 I N -1.094 119.526 120.570 0.085 0.000 2.353 256 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 256 I C 2.256 178.475 176.117 0.170 0.000 1.119 256 I CA 1.348 62.732 61.300 0.139 0.000 1.417 256 I CB -0.754 37.296 38.000 0.084 0.000 1.078 256 I HN 0.764 nan 8.210 nan 0.000 0.421 257 Q N 0.933 120.798 119.800 0.109 0.000 2.020 257 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 257 Q C 2.041 178.098 176.000 0.096 0.000 0.982 257 Q CA 2.384 58.238 55.803 0.084 0.000 0.838 257 Q CB -0.252 28.517 28.738 0.053 0.000 0.899 257 Q HN 0.638 nan 8.270 nan 0.000 0.423 258 E N -0.517 119.750 120.200 0.111 0.000 2.106 258 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 258 E C 1.745 178.438 176.600 0.154 0.000 0.984 258 E CA 0.836 57.301 56.400 0.109 0.000 0.806 258 E CB -0.569 29.191 29.700 0.101 0.000 0.750 258 E HN 0.566 nan 8.360 nan 0.000 0.458 259 W N 1.933 123.247 121.300 0.023 0.000 2.358 259 W HA -0.181 4.479 4.660 -0.001 0.000 0.303 259 W C 1.572 178.112 176.519 0.034 0.000 1.208 259 W CA 1.151 58.513 57.345 0.028 0.000 1.274 259 W CB -0.165 29.309 29.460 0.023 0.000 1.138 259 W HN 0.061 nan 8.180 nan 0.000 0.515 260 L N 0.598 121.858 121.223 0.062 0.000 2.141 260 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 260 L C 2.708 179.538 176.870 -0.067 0.000 1.094 260 L CA 1.317 56.127 54.840 -0.050 0.000 0.763 260 L CB -0.911 41.190 42.059 0.071 0.000 0.908 260 L HN 0.022 nan 8.230 nan 0.000 0.437 261 Q N 0.305 120.098 119.800 -0.012 0.000 1.967 261 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 261 Q C 2.267 178.268 176.000 0.000 0.000 0.985 261 Q CA 1.785 57.594 55.803 0.009 0.000 0.839 261 Q CB -0.310 28.439 28.738 0.020 0.000 0.906 261 Q HN 0.380 nan 8.270 nan 0.000 0.423 262 L N -0.173 121.020 121.223 -0.050 0.000 2.127 262 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 262 L C 2.420 179.177 176.870 -0.188 0.000 1.089 262 L CA 1.713 56.503 54.840 -0.083 0.000 0.757 262 L CB -0.815 41.196 42.059 -0.079 0.000 0.899 262 L HN 0.497 nan 8.230 nan 0.000 0.434 263 T N -4.619 109.725 114.554 -0.350 0.000 2.983 263 T HA -0.019 4.330 4.350 -0.000 0.000 0.250 263 T C 1.877 176.455 174.700 -0.204 0.000 1.037 263 T CA 0.133 61.996 62.100 -0.394 0.000 1.142 263 T CB 0.000 68.419 68.868 -0.749 0.000 0.876 263 T HN -0.050 nan 8.240 nan 0.000 0.455 264 M N 0.448 119.969 119.600 -0.132 0.000 2.200 264 M HA 0.216 4.696 4.480 -0.000 0.000 0.265 264 M C 0.790 177.118 176.300 0.046 0.000 1.066 264 M CA 0.745 56.027 55.300 -0.031 0.000 1.127 264 M CB -1.127 31.477 32.600 0.007 0.000 1.379 264 M HN 0.389 nan 8.290 nan 0.000 0.420 265 Y N 2.215 122.474 120.300 -0.068 0.000 2.817 265 Y HA 0.274 4.824 4.550 -0.001 0.000 0.339 265 Y C 0.239 176.117 175.900 -0.036 0.000 1.281 265 Y CA -0.538 57.540 58.100 -0.038 0.000 1.564 265 Y CB -0.089 38.356 38.460 -0.025 0.000 1.628 265 Y HN 0.216 nan 8.280 nan 0.000 0.489 266 S N 0.000 115.565 115.700 -0.225 0.000 2.498 266 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 266 S CA 0.000 58.082 58.200 -0.197 0.000 1.107 266 S CB 0.000 63.129 63.200 -0.118 0.000 0.593 266 S HN 0.000 nan 8.310 nan 0.000 0.517