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 1egv_1_M DATA FIRST_RESID 37 DATA SEQUENCE SARVSDYPLA NKHPEWVKTA TNKTLDDFTL ENVLSNKVTA QDMRITPETL DATA SEQUENCE RLQASIAKDA GRDRLAMNFE RAAELTAVPD DRILEIYNAL RPYRSTKEEL DATA SEQUENCE LAIADDLESR YQAKICAAFV REAATLYVER KKLKGDD 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 37 S HA 0.000 nan 4.470 nan 0.000 0.327 37 S C 0.000 174.607 174.600 0.012 0.000 1.055 37 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 37 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 38 A N 2.228 125.065 122.820 0.029 0.000 2.540 38 A HA 0.614 4.934 4.320 -0.000 0.000 0.239 38 A C 0.555 178.228 177.584 0.148 0.000 1.061 38 A CA 0.010 52.141 52.037 0.156 0.000 0.758 38 A CB -0.113 19.007 19.000 0.201 0.000 0.991 38 A HN 0.823 nan 8.150 nan 0.000 0.502 39 R N 1.435 122.044 120.500 0.182 0.000 2.919 39 R HA 0.449 4.789 4.340 -0.000 0.000 0.260 39 R C 0.843 177.231 176.300 0.145 0.000 1.067 39 R CA -1.007 55.173 56.100 0.134 0.000 1.003 39 R CB 1.199 31.566 30.300 0.113 0.000 1.192 39 R HN 0.378 nan 8.270 nan 0.000 0.488 40 V N 0.814 120.784 119.914 0.093 0.000 2.469 40 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 40 V C 2.169 178.341 176.094 0.129 0.000 1.064 40 V CA 2.530 64.877 62.300 0.080 0.000 1.066 40 V CB -0.596 31.241 31.823 0.022 0.000 0.667 40 V HN 0.969 nan 8.190 nan 0.000 0.461 41 S N -0.492 115.277 115.700 0.115 0.000 2.469 41 S HA -0.194 4.276 4.470 -0.000 0.000 0.238 41 S C 1.400 176.083 174.600 0.138 0.000 0.998 41 S CA 1.387 59.652 58.200 0.109 0.000 0.957 41 S CB -0.365 62.891 63.200 0.093 0.000 0.764 41 S HN 0.629 nan 8.310 nan 0.000 0.514 42 D N -0.302 120.218 120.400 0.200 0.000 2.349 42 D HA 0.156 4.796 4.640 -0.000 0.000 0.215 42 D C -0.096 176.324 176.300 0.199 0.000 1.016 42 D CA 0.196 54.341 54.000 0.242 0.000 0.870 42 D CB 0.010 40.991 40.800 0.301 0.000 0.917 42 D HN 0.590 nan 8.370 nan 0.000 0.524 43 Y N 1.394 121.727 120.300 0.054 0.000 2.387 43 Y HA 0.366 4.916 4.550 -0.000 0.000 0.330 43 Y C -2.377 173.514 175.900 -0.014 0.000 1.133 43 Y CA -2.364 55.754 58.100 0.030 0.000 1.152 43 Y CB 1.408 39.898 38.460 0.051 0.000 1.215 43 Y HN -0.234 nan 8.280 nan 0.000 0.466 44 P HA 0.047 nan 4.420 nan 0.000 0.275 44 P C 0.141 177.214 177.300 -0.378 0.000 1.227 44 P CA -0.230 62.331 63.100 -0.899 0.000 0.781 44 P CB 1.004 32.264 31.700 -0.732 0.000 0.906 45 L N 3.077 124.152 121.223 -0.247 0.000 2.042 45 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 45 L C 2.382 179.162 176.870 -0.150 0.000 1.076 45 L CA 2.219 56.999 54.840 -0.100 0.000 0.749 45 L CB -1.890 40.192 42.059 0.037 0.000 0.893 45 L HN 0.465 nan 8.230 nan 0.000 0.432 46 A N -0.820 121.902 122.820 -0.163 0.000 1.986 46 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 46 A C 2.110 179.602 177.584 -0.153 0.000 1.171 46 A CA 2.433 54.389 52.037 -0.134 0.000 0.640 46 A CB -0.738 18.182 19.000 -0.134 0.000 0.811 46 A HN 0.634 nan 8.150 nan 0.000 0.451 47 N N -1.211 117.371 118.700 -0.196 0.000 2.349 47 N HA -0.002 4.738 4.740 -0.000 0.000 0.180 47 N C 1.642 177.002 175.510 -0.251 0.000 1.024 47 N CA 0.855 53.791 53.050 -0.191 0.000 0.869 47 N CB 0.034 38.414 38.487 -0.178 0.000 1.022 47 N HN 0.240 nan 8.380 nan 0.000 0.433 48 K N -0.013 120.180 120.400 -0.345 0.000 2.166 48 K HA 0.101 4.421 4.320 -0.000 0.000 0.201 48 K C 0.018 176.058 176.600 -0.934 0.000 1.052 48 K CA 0.962 56.891 56.287 -0.596 0.000 0.969 48 K CB 0.256 32.383 32.500 -0.621 0.000 0.761 48 K HN 0.375 nan 8.250 nan 0.000 0.459 49 H N 0.113 118.902 119.070 -0.469 0.000 2.695 49 H HA 0.152 4.708 4.556 -0.000 0.000 0.222 49 H C -2.104 173.016 175.328 -0.348 0.000 1.412 49 H CA -1.263 54.372 56.048 -0.689 0.000 1.347 49 H CB 1.169 29.876 29.762 -1.758 0.000 1.858 49 H HN -0.030 nan 8.280 nan 0.000 0.519 50 P HA -0.155 nan 4.420 nan 0.000 0.222 50 P C 1.369 178.710 177.300 0.069 0.000 1.147 50 P CA 1.098 64.188 63.100 -0.016 0.000 0.790 50 P CB 0.436 32.114 31.700 -0.037 0.000 0.780 51 E N -1.198 119.055 120.200 0.089 0.000 2.418 51 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 51 E C 1.304 178.090 176.600 0.310 0.000 1.026 51 E CA 0.636 57.135 56.400 0.164 0.000 0.862 51 E CB -1.051 28.740 29.700 0.151 0.000 0.799 51 E HN 0.270 nan 8.360 nan 0.000 0.518 52 W N 1.205 122.539 121.300 0.057 0.000 2.678 52 W HA 0.091 4.751 4.660 -0.000 0.000 0.256 52 W C 1.526 178.056 176.519 0.019 0.000 1.280 52 W CA 0.042 57.404 57.345 0.029 0.000 1.345 52 W CB -0.107 29.366 29.460 0.021 0.000 1.118 52 W HN -0.081 nan 8.180 nan 0.000 0.629 53 V N 0.657 120.715 119.914 0.240 0.000 3.342 53 V HA 0.032 4.152 4.120 -0.000 0.000 0.322 53 V C 0.925 177.087 176.094 0.113 0.000 1.370 53 V CA -0.336 62.048 62.300 0.140 0.000 1.170 53 V CB -0.980 30.897 31.823 0.090 0.000 1.101 53 V HN -0.096 nan 8.190 nan 0.000 0.442 54 K N 2.956 123.430 120.400 0.124 0.000 2.436 54 K HA 0.058 4.378 4.320 -0.000 0.000 0.282 54 K C 0.719 177.372 176.600 0.088 0.000 1.044 54 K CA 0.008 56.359 56.287 0.106 0.000 1.028 54 K CB 0.435 32.989 32.500 0.090 0.000 0.919 54 K HN 0.519 nan 8.250 nan 0.000 0.474 55 T N 1.851 116.470 114.554 0.109 0.000 2.848 55 T HA -0.071 4.279 4.350 -0.000 0.000 0.340 55 T C 1.431 176.169 174.700 0.063 0.000 1.091 55 T CA 0.138 62.297 62.100 0.099 0.000 1.123 55 T CB 0.621 69.585 68.868 0.159 0.000 1.042 55 T HN 0.623 nan 8.240 nan 0.000 0.544 56 A N 0.859 123.709 122.820 0.049 0.000 2.121 56 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 56 A C 2.493 180.096 177.584 0.031 0.000 1.154 56 A CA 1.642 53.698 52.037 0.032 0.000 0.679 56 A CB -1.159 17.856 19.000 0.025 0.000 0.795 56 A HN 0.934 nan 8.150 nan 0.000 0.458 57 T N -0.527 114.052 114.554 0.042 0.000 3.023 57 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 57 T C 0.290 175.003 174.700 0.021 0.000 1.093 57 T CA 1.171 63.291 62.100 0.032 0.000 1.129 57 T CB -0.391 68.504 68.868 0.045 0.000 0.899 57 T HN 0.662 nan 8.240 nan 0.000 0.491 58 N N 0.688 119.407 118.700 0.032 0.000 2.926 58 N HA -0.120 4.620 4.740 -0.000 0.000 0.249 58 N C -0.592 174.930 175.510 0.021 0.000 1.100 58 N CA 0.811 53.877 53.050 0.027 0.000 0.777 58 N CB -1.327 37.169 38.487 0.015 0.000 1.112 58 N HN 0.651 nan 8.380 nan 0.000 0.552 59 K N -0.782 119.633 120.400 0.024 0.000 2.292 59 K HA 0.610 4.930 4.320 -0.000 0.000 0.257 59 K C 0.353 176.987 176.600 0.057 0.000 0.940 59 K CA -0.502 55.782 56.287 -0.005 0.000 0.811 59 K CB 1.693 34.134 32.500 -0.098 0.000 1.120 59 K HN 0.082 nan 8.250 nan 0.000 0.428 60 T N 0.290 114.878 114.554 0.057 0.000 2.667 60 T HA 0.088 4.438 4.350 -0.000 0.000 0.305 60 T C 1.667 176.492 174.700 0.208 0.000 1.022 60 T CA -0.631 61.536 62.100 0.111 0.000 0.995 60 T CB 0.273 69.184 68.868 0.073 0.000 1.026 60 T HN 0.610 nan 8.240 nan 0.000 0.527 61 L N 0.084 121.422 121.223 0.193 0.000 2.042 61 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 61 L C 2.473 179.475 176.870 0.220 0.000 1.076 61 L CA 1.641 56.617 54.840 0.227 0.000 0.749 61 L CB -0.746 41.368 42.059 0.093 0.000 0.893 61 L HN 0.648 nan 8.230 nan 0.000 0.432 62 D N -0.250 120.217 120.400 0.111 0.000 2.351 62 D HA -0.155 4.485 4.640 -0.000 0.000 0.216 62 D C 1.571 177.896 176.300 0.041 0.000 0.968 62 D CA 0.843 54.883 54.000 0.066 0.000 0.899 62 D CB -0.212 40.607 40.800 0.031 0.000 0.907 62 D HN 0.285 nan 8.370 nan 0.000 0.514 63 D N -0.692 119.714 120.400 0.009 0.000 2.317 63 D HA -0.058 4.582 4.640 -0.000 0.000 0.211 63 D C 0.105 176.277 176.300 -0.212 0.000 0.966 63 D CA 0.164 54.080 54.000 -0.139 0.000 0.876 63 D CB -0.089 40.546 40.800 -0.275 0.000 0.927 63 D HN 0.213 nan 8.370 nan 0.000 0.519 64 F N 1.379 121.326 119.950 -0.005 0.000 2.567 64 F HA 0.144 4.671 4.527 0.000 0.000 0.352 64 F C 1.001 176.796 175.800 -0.007 0.000 1.229 64 F CA -0.280 57.716 58.000 -0.006 0.000 1.228 64 F CB 0.085 39.081 39.000 -0.008 0.000 1.568 64 F HN -0.301 nan 8.300 nan 0.000 0.634 65 T N -0.450 114.143 114.554 0.064 0.000 2.918 65 T HA 0.342 4.692 4.350 -0.000 0.000 0.286 65 T C 1.136 175.861 174.700 0.041 0.000 1.026 65 T CA -0.906 61.222 62.100 0.047 0.000 1.031 65 T CB 1.683 70.557 68.868 0.009 0.000 1.046 65 T HN 0.417 nan 8.240 nan 0.000 0.479 66 L N 1.020 122.264 121.223 0.035 0.000 2.013 66 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 66 L C 2.869 179.748 176.870 0.014 0.000 1.073 66 L CA 2.811 57.667 54.840 0.027 0.000 0.753 66 L CB -0.512 41.558 42.059 0.019 0.000 0.890 66 L HN 1.027 nan 8.230 nan 0.000 0.432 67 E N -0.703 119.500 120.200 0.005 0.000 2.051 67 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 67 E C 1.811 178.405 176.600 -0.011 0.000 0.991 67 E CA 1.708 58.106 56.400 -0.003 0.000 0.799 67 E CB -0.392 29.304 29.700 -0.007 0.000 0.748 67 E HN 0.347 nan 8.360 nan 0.000 0.449 68 N N 0.400 119.087 118.700 -0.021 0.000 2.223 68 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 68 N C 1.794 177.286 175.510 -0.030 0.000 1.016 68 N CA 1.066 54.089 53.050 -0.044 0.000 0.863 68 N CB -0.298 38.136 38.487 -0.088 0.000 0.983 68 N HN 0.112 nan 8.380 nan 0.000 0.429 69 V N 0.709 120.621 119.914 -0.002 0.000 2.307 69 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 69 V C 2.030 178.130 176.094 0.010 0.000 1.045 69 V CA 1.098 63.409 62.300 0.019 0.000 1.024 69 V CB -0.267 31.585 31.823 0.048 0.000 0.651 69 V HN 0.139 nan 8.190 nan 0.000 0.449 70 L N 0.780 122.007 121.223 0.007 0.000 1.989 70 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 70 L C 2.687 179.556 176.870 -0.002 0.000 1.071 70 L CA 2.600 57.443 54.840 0.004 0.000 0.749 70 L CB -1.511 40.549 42.059 0.003 0.000 0.890 70 L HN 0.577 nan 8.230 nan 0.000 0.431 71 S N -1.126 114.569 115.700 -0.008 0.000 2.603 71 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 71 S C 0.828 175.420 174.600 -0.014 0.000 0.972 71 S CA 0.437 58.630 58.200 -0.012 0.000 0.935 71 S CB -0.578 62.611 63.200 -0.017 0.000 0.769 71 S HN 0.558 nan 8.310 nan 0.000 0.536 72 N N 0.567 119.259 118.700 -0.012 0.000 2.800 72 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 72 N C 0.555 176.048 175.510 -0.027 0.000 1.078 72 N CA 1.296 54.339 53.050 -0.013 0.000 0.804 72 N CB -1.522 36.961 38.487 -0.007 0.000 1.135 72 N HN 0.658 nan 8.380 nan 0.000 0.565 73 K N 0.956 121.330 120.400 -0.042 0.000 2.097 73 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 73 K C 0.783 177.324 176.600 -0.099 0.000 1.050 73 K CA 1.377 57.623 56.287 -0.067 0.000 0.938 73 K CB 0.300 32.755 32.500 -0.075 0.000 0.718 73 K HN 0.262 nan 8.250 nan 0.000 0.442 74 V N -0.360 119.494 119.914 -0.101 0.000 2.680 74 V HA 0.692 4.812 4.120 -0.000 0.000 0.309 74 V C -0.610 175.484 176.094 0.000 0.000 1.052 74 V CA -0.068 62.161 62.300 -0.118 0.000 0.908 74 V CB 1.604 33.257 31.823 -0.284 0.000 1.001 74 V HN 0.357 nan 8.190 nan 0.000 0.431 75 T N 1.619 116.200 114.554 0.045 0.000 2.804 75 T HA 0.762 5.112 4.350 -0.000 0.000 0.290 75 T C 1.181 175.942 174.700 0.101 0.000 1.099 75 T CA -0.130 62.007 62.100 0.063 0.000 1.011 75 T CB 1.397 70.285 68.868 0.034 0.000 1.291 75 T HN 1.602 nan 8.240 nan 0.000 0.523 76 A N 0.634 123.495 122.820 0.069 0.000 1.948 76 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 76 A C 2.346 179.966 177.584 0.061 0.000 1.177 76 A CA 2.278 54.350 52.037 0.059 0.000 0.636 76 A CB -1.157 17.863 19.000 0.035 0.000 0.815 76 A HN 0.918 nan 8.150 nan 0.000 0.449 77 Q N -0.153 119.684 119.800 0.061 0.000 2.119 77 Q HA -0.218 4.122 4.340 -0.000 0.000 0.201 77 Q C 1.091 177.149 176.000 0.096 0.000 0.972 77 Q CA 1.920 57.758 55.803 0.058 0.000 0.847 77 Q CB -0.752 28.014 28.738 0.046 0.000 0.903 77 Q HN 0.573 nan 8.270 nan 0.000 0.433 78 D N 1.622 122.115 120.400 0.155 0.000 2.170 78 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 78 D C 1.509 178.040 176.300 0.385 0.000 1.004 78 D CA 1.824 56.002 54.000 0.297 0.000 0.860 78 D CB -0.224 40.771 40.800 0.324 0.000 0.931 78 D HN 0.565 nan 8.370 nan 0.000 0.448 79 M N 0.081 119.787 119.600 0.177 0.000 3.652 79 M HA 0.266 4.746 4.480 -0.000 0.000 0.208 79 M C -0.631 175.627 176.300 -0.071 0.000 1.307 79 M CA -0.098 55.127 55.300 -0.125 0.000 1.524 79 M CB 0.416 32.890 32.600 -0.210 0.000 1.067 79 M HN -0.401 nan 8.290 nan 0.000 0.590 80 R N 2.028 122.515 120.500 -0.021 0.000 2.295 80 R HA 0.502 4.842 4.340 -0.000 0.000 0.324 80 R C -0.465 175.810 176.300 -0.042 0.000 0.968 80 R CA -0.810 55.273 56.100 -0.028 0.000 0.837 80 R CB 1.727 32.026 30.300 -0.002 0.000 1.133 80 R HN 0.740 nan 8.270 nan 0.000 0.450 81 I N 2.075 122.606 120.570 -0.064 0.000 2.892 81 I HA -0.055 4.115 4.170 -0.000 0.000 0.287 81 I C 0.603 176.694 176.117 -0.042 0.000 1.205 81 I CA 0.557 61.818 61.300 -0.065 0.000 1.409 81 I CB 0.810 38.758 38.000 -0.087 0.000 1.367 81 I HN 0.666 nan 8.210 nan 0.000 0.597 82 T N 3.955 118.490 114.554 -0.032 0.000 2.943 82 T HA 0.457 4.807 4.350 -0.000 0.000 0.284 82 T C -1.753 172.929 174.700 -0.029 0.000 1.015 82 T CA -1.611 60.478 62.100 -0.019 0.000 1.042 82 T CB 1.452 70.318 68.868 -0.002 0.000 1.055 82 T HN 0.469 nan 8.240 nan 0.000 0.500 83 P HA -0.087 nan 4.420 nan 0.000 0.221 83 P C 1.236 178.523 177.300 -0.022 0.000 1.150 83 P CA 1.040 64.127 63.100 -0.022 0.000 0.800 83 P CB 0.239 31.933 31.700 -0.011 0.000 0.787 84 E N 0.440 120.628 120.200 -0.020 0.000 2.051 84 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 84 E C 1.937 178.523 176.600 -0.023 0.000 0.991 84 E CA 2.127 58.511 56.400 -0.027 0.000 0.799 84 E CB -1.239 28.445 29.700 -0.027 0.000 0.748 84 E HN 0.044 nan 8.360 nan 0.000 0.449 85 T N 0.613 115.156 114.554 -0.017 0.000 2.746 85 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 85 T C 1.765 176.440 174.700 -0.042 0.000 1.039 85 T CA 1.341 63.434 62.100 -0.012 0.000 1.142 85 T CB -0.263 68.592 68.868 -0.022 0.000 0.866 85 T HN 0.121 nan 8.240 nan 0.000 0.444 86 L N 0.145 121.325 121.223 -0.073 0.000 2.201 86 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 86 L C 2.778 179.630 176.870 -0.029 0.000 1.105 86 L CA 1.188 55.957 54.840 -0.119 0.000 0.775 86 L CB -0.289 41.704 42.059 -0.110 0.000 0.913 86 L HN 0.120 nan 8.230 nan 0.000 0.440 87 R N -1.067 119.431 120.500 -0.004 0.000 2.119 87 R HA -0.093 4.247 4.340 -0.000 0.000 0.222 87 R C 2.091 178.411 176.300 0.032 0.000 1.088 87 R CA 0.612 56.725 56.100 0.021 0.000 0.984 87 R CB -0.154 30.144 30.300 -0.002 0.000 0.884 87 R HN 0.131 nan 8.270 nan 0.000 0.447 88 L N 1.106 122.342 121.223 0.022 0.000 1.989 88 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 88 L C 2.277 179.216 176.870 0.115 0.000 1.071 88 L CA 1.833 56.709 54.840 0.060 0.000 0.749 88 L CB -0.735 41.379 42.059 0.092 0.000 0.890 88 L HN 0.161 nan 8.230 nan 0.000 0.431 89 Q N -1.125 118.728 119.800 0.089 0.000 2.167 89 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 89 Q C 2.267 178.448 176.000 0.302 0.000 0.970 89 Q CA 1.407 57.290 55.803 0.133 0.000 0.855 89 Q CB -0.443 28.231 28.738 -0.107 0.000 0.911 89 Q HN 0.562 nan 8.270 nan 0.000 0.438 90 A N 0.461 123.456 122.820 0.292 0.000 1.930 90 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 90 A C 2.363 180.039 177.584 0.153 0.000 1.175 90 A CA 1.802 54.023 52.037 0.307 0.000 0.627 90 A CB -0.562 18.562 19.000 0.207 0.000 0.815 90 A HN 0.339 nan 8.150 nan 0.000 0.443 91 S N -0.537 115.234 115.700 0.117 0.000 2.383 91 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 91 S C 1.866 176.517 174.600 0.084 0.000 1.026 91 S CA 1.287 59.533 58.200 0.078 0.000 0.981 91 S CB -0.503 62.732 63.200 0.059 0.000 0.818 91 S HN 0.486 nan 8.310 nan 0.000 0.472 92 I N 1.608 122.250 120.570 0.120 0.000 2.252 92 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 92 I C 2.812 178.953 176.117 0.040 0.000 1.102 92 I CA 0.958 62.316 61.300 0.096 0.000 1.385 92 I CB -0.574 37.509 38.000 0.139 0.000 1.064 92 I HN 0.350 nan 8.210 nan 0.000 0.414 93 A N 0.929 123.793 122.820 0.073 0.000 1.873 93 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 93 A C 2.294 179.862 177.584 -0.027 0.000 1.193 93 A CA 2.369 54.406 52.037 0.001 0.000 0.629 93 A CB -0.618 18.359 19.000 -0.037 0.000 0.826 93 A HN 0.257 nan 8.150 nan 0.000 0.447 94 K N -0.284 120.113 120.400 -0.004 0.000 2.032 94 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 94 K C 1.771 178.366 176.600 -0.008 0.000 1.048 94 K CA 1.928 58.208 56.287 -0.011 0.000 0.927 94 K CB -0.440 32.062 32.500 0.003 0.000 0.712 94 K HN 0.470 nan 8.250 nan 0.000 0.441 95 D N -0.613 119.792 120.400 0.008 0.000 2.149 95 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 95 D C 1.211 177.506 176.300 -0.008 0.000 0.990 95 D CA 1.343 55.348 54.000 0.009 0.000 0.839 95 D CB -0.130 40.687 40.800 0.028 0.000 0.948 95 D HN 0.316 nan 8.370 nan 0.000 0.460 96 A N -1.003 121.801 122.820 -0.026 0.000 2.235 96 A HA 0.397 4.717 4.320 -0.000 0.000 0.208 96 A C 1.764 179.323 177.584 -0.042 0.000 1.172 96 A CA 1.063 53.073 52.037 -0.046 0.000 0.786 96 A CB -0.643 18.309 19.000 -0.081 0.000 0.804 96 A HN 0.450 nan 8.150 nan 0.000 0.479 97 G N -0.820 107.960 108.800 -0.034 0.000 2.136 97 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 97 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 97 G C 0.200 175.072 174.900 -0.045 0.000 0.989 97 G CA 0.215 45.295 45.100 -0.033 0.000 0.682 97 G HN 0.575 nan 8.290 nan 0.000 0.522 98 R N 0.315 120.779 120.500 -0.061 0.000 2.505 98 R HA 0.328 4.668 4.340 -0.000 0.000 0.284 98 R C 0.083 176.324 176.300 -0.098 0.000 1.324 98 R CA -0.664 55.385 56.100 -0.084 0.000 1.432 98 R CB 0.597 30.831 30.300 -0.111 0.000 1.107 98 R HN 0.050 nan 8.270 nan 0.000 0.587 99 D N 1.202 121.558 120.400 -0.074 0.000 2.149 99 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 99 D C 1.645 177.891 176.300 -0.091 0.000 0.972 99 D CA 1.020 54.979 54.000 -0.068 0.000 0.835 99 D CB 0.416 41.191 40.800 -0.042 0.000 0.966 99 D HN 0.154 nan 8.370 nan 0.000 0.476 100 R N 0.310 120.752 120.500 -0.096 0.000 2.090 100 R HA -0.009 4.331 4.340 -0.000 0.000 0.228 100 R C 2.195 178.383 176.300 -0.187 0.000 1.110 100 R CA 0.176 56.212 56.100 -0.106 0.000 0.973 100 R CB -1.075 29.178 30.300 -0.078 0.000 0.869 100 R HN 0.228 nan 8.270 nan 0.000 0.440 101 L N 0.966 122.039 121.223 -0.251 0.000 2.012 101 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 101 L C 2.144 178.630 176.870 -0.639 0.000 1.073 101 L CA 2.122 56.674 54.840 -0.480 0.000 0.748 101 L CB -0.893 40.882 42.059 -0.473 0.000 0.891 101 L HN 0.172 nan 8.230 nan 0.000 0.431 102 A N -0.648 121.958 122.820 -0.357 0.000 1.908 102 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 102 A C 2.433 179.952 177.584 -0.108 0.000 1.181 102 A CA 2.341 54.269 52.037 -0.181 0.000 0.627 102 A CB -0.758 18.202 19.000 -0.066 0.000 0.818 102 A HN 0.644 nan 8.150 nan 0.000 0.445 103 M N -0.247 119.279 119.600 -0.123 0.000 2.086 103 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 103 M C 2.045 178.296 176.300 -0.082 0.000 1.067 103 M CA 2.487 57.742 55.300 -0.076 0.000 1.116 103 M CB -0.409 32.149 32.600 -0.069 0.000 1.348 103 M HN 0.503 nan 8.290 nan 0.000 0.407 104 N N 0.658 119.273 118.700 -0.143 0.000 2.061 104 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 104 N C 1.492 177.041 175.510 0.066 0.000 1.030 104 N CA 2.245 55.232 53.050 -0.106 0.000 0.856 104 N CB -0.777 37.608 38.487 -0.172 0.000 1.023 104 N HN 0.581 nan 8.380 nan 0.000 0.424 105 F N 0.414 120.333 119.950 -0.052 0.000 2.216 105 F HA -0.081 4.446 4.527 0.000 0.000 0.300 105 F C 2.327 178.101 175.800 -0.043 0.000 1.085 105 F CA 0.419 58.395 58.000 -0.040 0.000 1.326 105 F CB 0.033 39.020 39.000 -0.021 0.000 1.027 105 F HN 0.136 nan 8.300 nan 0.000 0.497 106 E N 0.636 120.916 120.200 0.135 0.000 2.072 106 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 106 E C 2.144 178.755 176.600 0.018 0.000 0.985 106 E CA 0.834 57.269 56.400 0.058 0.000 0.801 106 E CB -0.370 29.346 29.700 0.027 0.000 0.750 106 E HN 0.484 nan 8.360 nan 0.000 0.452 107 R N 0.678 121.168 120.500 -0.015 0.000 2.091 107 R HA -0.097 4.243 4.340 -0.000 0.000 0.238 107 R C 2.417 178.694 176.300 -0.039 0.000 1.136 107 R CA 1.252 57.316 56.100 -0.061 0.000 0.959 107 R CB -0.413 29.793 30.300 -0.157 0.000 0.856 107 R HN 0.104 nan 8.270 nan 0.000 0.437 108 A N 1.543 124.362 122.820 -0.002 0.000 1.865 108 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 108 A C 2.447 180.019 177.584 -0.021 0.000 1.191 108 A CA 1.833 53.867 52.037 -0.005 0.000 0.623 108 A CB -0.850 18.172 19.000 0.037 0.000 0.826 108 A HN 0.406 nan 8.150 nan 0.000 0.444 109 A N -0.293 122.524 122.820 -0.006 0.000 1.917 109 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 109 A C 1.930 179.505 177.584 -0.015 0.000 1.182 109 A CA 1.929 53.958 52.037 -0.014 0.000 0.633 109 A CB -0.625 18.374 19.000 -0.001 0.000 0.819 109 A HN 0.687 nan 8.150 nan 0.000 0.448 110 E N -0.378 119.814 120.200 -0.013 0.000 2.072 110 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 110 E C 1.839 178.417 176.600 -0.036 0.000 0.985 110 E CA 1.096 57.491 56.400 -0.009 0.000 0.801 110 E CB -0.283 29.415 29.700 -0.003 0.000 0.750 110 E HN 0.641 nan 8.360 nan 0.000 0.452 111 L N 1.294 122.483 121.223 -0.057 0.000 2.362 111 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 111 L C 2.647 179.457 176.870 -0.100 0.000 1.134 111 L CA 1.134 55.918 54.840 -0.095 0.000 0.807 111 L CB -0.757 41.252 42.059 -0.083 0.000 0.927 111 L HN 0.302 nan 8.230 nan 0.000 0.447 112 T N -2.957 111.557 114.554 -0.067 0.000 2.897 112 T HA -0.156 4.194 4.350 -0.000 0.000 0.271 112 T C 1.800 176.462 174.700 -0.063 0.000 1.084 112 T CA 1.005 63.070 62.100 -0.059 0.000 1.123 112 T CB -0.199 68.646 68.868 -0.038 0.000 0.865 112 T HN 0.345 nan 8.240 nan 0.000 0.496 113 A N 0.885 123.662 122.820 -0.071 0.000 2.067 113 A HA 0.429 4.749 4.320 -0.000 0.000 0.217 113 A C 1.136 178.596 177.584 -0.206 0.000 1.156 113 A CA 0.040 52.054 52.037 -0.037 0.000 0.683 113 A CB -0.246 18.803 19.000 0.083 0.000 0.808 113 A HN 0.451 nan 8.150 nan 0.000 0.455 114 V N 2.265 121.918 119.914 -0.434 0.000 2.461 114 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 114 V C -2.286 173.646 176.094 -0.270 0.000 1.047 114 V CA -1.719 60.181 62.300 -0.667 0.000 0.955 114 V CB 0.707 32.170 31.823 -0.600 0.000 0.988 114 V HN 0.213 nan 8.190 nan 0.000 0.471 115 P HA 0.102 nan 4.420 nan 0.000 0.268 115 P C 0.410 177.681 177.300 -0.047 0.000 1.208 115 P CA -0.136 62.935 63.100 -0.048 0.000 0.777 115 P CB 0.633 32.343 31.700 0.017 0.000 0.875 116 D N 1.196 121.581 120.400 -0.025 0.000 2.133 116 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 116 D C 1.345 177.644 176.300 -0.002 0.000 0.997 116 D CA 1.677 55.666 54.000 -0.018 0.000 0.840 116 D CB -0.418 40.377 40.800 -0.009 0.000 0.947 116 D HN 0.557 nan 8.370 nan 0.000 0.452 117 D N 0.027 120.433 120.400 0.010 0.000 2.183 117 D HA -0.143 4.497 4.640 -0.000 0.000 0.203 117 D C 2.014 178.332 176.300 0.029 0.000 0.969 117 D CA 0.620 54.634 54.000 0.024 0.000 0.842 117 D CB -0.384 40.433 40.800 0.028 0.000 0.957 117 D HN 0.022 nan 8.370 nan 0.000 0.484 118 R N 0.634 121.146 120.500 0.020 0.000 2.075 118 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 118 R C 2.263 178.570 176.300 0.011 0.000 1.126 118 R CA 0.576 56.689 56.100 0.023 0.000 0.963 118 R CB -0.799 29.511 30.300 0.018 0.000 0.858 118 R HN 0.128 nan 8.270 nan 0.000 0.435 119 I N 0.748 121.309 120.570 -0.015 0.000 2.194 119 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 119 I C 2.089 178.248 176.117 0.070 0.000 1.093 119 I CA 1.465 62.767 61.300 0.003 0.000 1.355 119 I CB -0.880 37.105 38.000 -0.025 0.000 1.046 119 I HN 0.225 nan 8.210 nan 0.000 0.413 120 L N -0.005 121.262 121.223 0.072 0.000 2.141 120 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 120 L C 2.445 179.397 176.870 0.136 0.000 1.094 120 L CA 1.019 55.938 54.840 0.132 0.000 0.763 120 L CB -0.466 41.650 42.059 0.095 0.000 0.908 120 L HN 0.234 nan 8.230 nan 0.000 0.437 121 E N 0.302 120.553 120.200 0.084 0.000 2.051 121 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 121 E C 2.278 178.916 176.600 0.064 0.000 0.991 121 E CA 1.300 57.739 56.400 0.064 0.000 0.799 121 E CB -0.053 29.679 29.700 0.054 0.000 0.748 121 E HN 0.471 nan 8.360 nan 0.000 0.449 122 I N 0.140 120.759 120.570 0.082 0.000 2.353 122 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 122 I C 2.359 178.545 176.117 0.115 0.000 1.119 122 I CA 0.856 62.206 61.300 0.084 0.000 1.417 122 I CB -0.278 37.771 38.000 0.082 0.000 1.078 122 I HN 0.191 nan 8.210 nan 0.000 0.421 123 Y N 2.231 122.555 120.300 0.040 0.000 2.128 123 Y HA -0.378 4.172 4.550 -0.000 0.000 0.284 123 Y C 2.382 178.314 175.900 0.054 0.000 1.154 123 Y CA 2.339 60.469 58.100 0.051 0.000 1.149 123 Y CB -0.325 38.157 38.460 0.036 0.000 0.976 123 Y HN 0.218 nan 8.280 nan 0.000 0.505 124 N N 0.532 119.100 118.700 -0.219 0.000 2.166 124 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 124 N C 1.800 177.200 175.510 -0.183 0.000 1.019 124 N CA 1.421 54.283 53.050 -0.313 0.000 0.856 124 N CB -0.477 37.953 38.487 -0.094 0.000 0.993 124 N HN 0.449 nan 8.380 nan 0.000 0.426 125 A N 0.182 122.959 122.820 -0.071 0.000 2.070 125 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 125 A C 2.018 179.606 177.584 0.006 0.000 1.159 125 A CA 0.818 52.843 52.037 -0.018 0.000 0.656 125 A CB -0.579 18.428 19.000 0.012 0.000 0.800 125 A HN 0.415 nan 8.150 nan 0.000 0.453 126 L N -0.646 120.570 121.223 -0.012 0.000 2.509 126 L HA 0.045 4.385 4.340 -0.000 0.000 0.222 126 L C 0.996 177.913 176.870 0.079 0.000 1.123 126 L CA -0.182 54.716 54.840 0.097 0.000 0.856 126 L CB -0.155 41.969 42.059 0.108 0.000 0.985 126 L HN 0.266 nan 8.230 nan 0.000 0.456 127 R N 0.781 121.204 120.500 -0.128 0.000 2.679 127 R HA 0.207 4.547 4.340 -0.000 0.000 0.269 127 R C -2.196 173.985 176.300 -0.199 0.000 1.076 127 R CA -1.826 54.159 56.100 -0.192 0.000 1.160 127 R CB -0.436 29.706 30.300 -0.264 0.000 1.054 127 R HN -0.174 nan 8.270 nan 0.000 0.507 128 P HA -0.059 nan 4.420 nan 0.000 0.266 128 P C -0.884 176.175 177.300 -0.401 0.000 1.195 128 P CA 0.295 63.017 63.100 -0.630 0.000 0.768 128 P CB 0.096 31.300 31.700 -0.827 0.000 0.838 129 Y N 0.137 120.385 120.300 -0.087 0.000 4.177 129 Y HA -0.244 4.306 4.550 -0.000 0.000 0.227 129 Y C 1.409 177.297 175.900 -0.020 0.000 1.154 129 Y CA 0.387 58.461 58.100 -0.043 0.000 1.887 129 Y CB -2.237 36.196 38.460 -0.046 0.000 1.594 129 Y HN 0.434 nan 8.280 nan 0.000 0.668 130 R N -0.576 119.967 120.500 0.071 0.000 2.175 130 R HA 0.304 4.644 4.340 -0.000 0.000 0.202 130 R C 0.576 176.911 176.300 0.059 0.000 1.018 130 R CA 0.761 56.892 56.100 0.052 0.000 1.029 130 R CB 0.412 30.716 30.300 0.006 0.000 0.959 130 R HN 0.239 nan 8.270 nan 0.000 0.480 131 S N -0.024 115.723 115.700 0.078 0.000 2.599 131 S HA 0.377 4.847 4.470 -0.000 0.000 0.294 131 S C -0.164 174.482 174.600 0.075 0.000 1.094 131 S CA -0.747 57.493 58.200 0.067 0.000 0.931 131 S CB 2.566 65.802 63.200 0.060 0.000 1.093 131 S HN 0.286 nan 8.310 nan 0.000 0.488 132 T N -1.058 113.527 114.554 0.052 0.000 2.874 132 T HA 0.381 4.731 4.350 -0.000 0.000 0.281 132 T C 1.077 175.799 174.700 0.036 0.000 0.994 132 T CA -0.634 61.494 62.100 0.046 0.000 1.015 132 T CB 0.742 69.628 68.868 0.031 0.000 1.028 132 T HN 0.623 nan 8.240 nan 0.000 0.523 133 K N 0.488 120.907 120.400 0.031 0.000 2.063 133 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 133 K C 2.088 178.686 176.600 -0.003 0.000 1.048 133 K CA 1.713 58.006 56.287 0.010 0.000 0.928 133 K CB -0.143 32.364 32.500 0.010 0.000 0.713 133 K HN 0.781 nan 8.250 nan 0.000 0.442 134 E N 0.781 120.983 120.200 0.005 0.000 2.110 134 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 134 E C 1.722 178.323 176.600 0.003 0.000 0.988 134 E CA 1.276 57.677 56.400 0.002 0.000 0.804 134 E CB -0.338 29.365 29.700 0.006 0.000 0.745 134 E HN 0.510 nan 8.360 nan 0.000 0.458 135 E N 0.817 121.022 120.200 0.008 0.000 2.110 135 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 135 E C 2.327 178.929 176.600 0.004 0.000 0.988 135 E CA 0.716 57.123 56.400 0.011 0.000 0.804 135 E CB -0.077 29.634 29.700 0.018 0.000 0.745 135 E HN 0.230 nan 8.360 nan 0.000 0.458 136 L N 0.459 121.676 121.223 -0.011 0.000 2.072 136 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 136 L C 2.368 179.220 176.870 -0.030 0.000 1.079 136 L CA 0.697 55.516 54.840 -0.036 0.000 0.752 136 L CB -0.290 41.715 42.059 -0.091 0.000 0.906 136 L HN 0.192 nan 8.230 nan 0.000 0.436 137 L N -0.335 120.872 121.223 -0.025 0.000 2.131 137 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 137 L C 2.839 179.708 176.870 -0.002 0.000 1.092 137 L CA 1.006 55.835 54.840 -0.017 0.000 0.759 137 L CB -0.746 41.304 42.059 -0.016 0.000 0.903 137 L HN 0.253 nan 8.230 nan 0.000 0.435 138 A N 0.423 123.245 122.820 0.004 0.000 1.898 138 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 138 A C 2.202 179.800 177.584 0.023 0.000 1.181 138 A CA 1.223 53.267 52.037 0.012 0.000 0.620 138 A CB -0.499 18.509 19.000 0.013 0.000 0.819 138 A HN 0.310 nan 8.150 nan 0.000 0.442 139 I N -0.194 120.391 120.570 0.025 0.000 2.163 139 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 139 I C 2.986 179.134 176.117 0.052 0.000 1.085 139 I CA 1.135 62.461 61.300 0.044 0.000 1.347 139 I CB -0.296 37.727 38.000 0.038 0.000 1.044 139 I HN 0.369 nan 8.210 nan 0.000 0.408 140 A N 0.500 123.339 122.820 0.033 0.000 1.877 140 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 140 A C 1.958 179.567 177.584 0.042 0.000 1.186 140 A CA 2.071 54.131 52.037 0.039 0.000 0.620 140 A CB -0.649 18.362 19.000 0.017 0.000 0.822 140 A HN 0.364 nan 8.150 nan 0.000 0.443 141 D N -0.183 120.234 120.400 0.027 0.000 2.123 141 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 141 D C 1.564 177.880 176.300 0.026 0.000 0.992 141 D CA 1.749 55.761 54.000 0.021 0.000 0.833 141 D CB -0.508 40.298 40.800 0.010 0.000 0.954 141 D HN 0.575 nan 8.370 nan 0.000 0.455 142 D N 0.130 120.553 120.400 0.038 0.000 2.097 142 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 142 D C 2.277 178.637 176.300 0.099 0.000 0.989 142 D CA 0.640 54.667 54.000 0.045 0.000 0.827 142 D CB -0.158 40.687 40.800 0.074 0.000 0.966 142 D HN 0.091 nan 8.370 nan 0.000 0.456 143 L N 0.165 121.482 121.223 0.157 0.000 2.042 143 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 143 L C 2.559 179.525 176.870 0.160 0.000 1.076 143 L CA 1.548 56.524 54.840 0.228 0.000 0.749 143 L CB -0.454 41.693 42.059 0.146 0.000 0.893 143 L HN 0.192 nan 8.230 nan 0.000 0.432 144 E N -0.579 119.673 120.200 0.086 0.000 2.046 144 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 144 E C 2.232 178.849 176.600 0.028 0.000 0.982 144 E CA 1.399 57.833 56.400 0.056 0.000 0.800 144 E CB 0.158 29.880 29.700 0.037 0.000 0.756 144 E HN 0.318 nan 8.360 nan 0.000 0.449 145 S N -0.058 115.642 115.700 0.001 0.000 2.377 145 S HA -0.065 4.405 4.470 -0.000 0.000 0.223 145 S C 1.911 176.456 174.600 -0.092 0.000 1.030 145 S CA 0.969 59.148 58.200 -0.035 0.000 0.970 145 S CB -0.116 63.062 63.200 -0.036 0.000 0.830 145 S HN 0.233 nan 8.310 nan 0.000 0.473 146 R N -0.338 120.056 120.500 -0.178 0.000 2.127 146 R HA 0.058 4.398 4.340 -0.000 0.000 0.217 146 R C 0.848 176.881 176.300 -0.445 0.000 1.074 146 R CA 1.157 57.016 56.100 -0.401 0.000 0.991 146 R CB -0.038 29.845 30.300 -0.695 0.000 0.895 146 R HN 0.453 nan 8.270 nan 0.000 0.450 147 Y N 0.791 121.095 120.300 0.008 0.000 2.500 147 Y HA 0.181 4.731 4.550 0.000 0.000 0.246 147 Y C -0.004 175.899 175.900 0.006 0.000 1.146 147 Y CA -0.708 57.396 58.100 0.007 0.000 1.230 147 Y CB 0.985 39.451 38.460 0.009 0.000 1.214 147 Y HN 0.024 nan 8.280 nan 0.000 0.526 148 Q N -0.565 119.301 119.800 0.109 0.000 2.461 148 Q HA -0.239 4.101 4.340 -0.000 0.000 0.273 148 Q C 0.162 176.211 176.000 0.082 0.000 1.163 148 Q CA 0.987 56.833 55.803 0.071 0.000 0.929 148 Q CB -2.451 26.315 28.738 0.047 0.000 1.334 148 Q HN 0.518 nan 8.270 nan 0.000 0.499 149 A N 0.656 123.544 122.820 0.113 0.000 3.037 149 A HA 0.187 4.507 4.320 -0.000 0.000 0.272 149 A C 1.412 179.034 177.584 0.064 0.000 1.723 149 A CA -0.121 51.965 52.037 0.082 0.000 1.413 149 A CB 0.182 19.237 19.000 0.091 0.000 1.112 149 A HN 0.165 nan 8.150 nan 0.000 0.606 150 K N 1.239 121.668 120.400 0.049 0.000 2.002 150 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 150 K C 1.537 178.165 176.600 0.046 0.000 1.048 150 K CA 1.753 58.066 56.287 0.042 0.000 0.930 150 K CB -0.242 32.277 32.500 0.031 0.000 0.714 150 K HN 0.748 nan 8.250 nan 0.000 0.438 151 I N 0.409 121.002 120.570 0.038 0.000 2.226 151 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 151 I C 2.530 178.686 176.117 0.065 0.000 1.100 151 I CA 0.968 62.292 61.300 0.041 0.000 1.374 151 I CB -0.295 37.713 38.000 0.013 0.000 1.057 151 I HN 0.139 nan 8.210 nan 0.000 0.413 152 C N 0.684 120.012 119.300 0.047 0.000 2.440 152 C HA -0.044 4.416 4.460 -0.000 0.000 0.278 152 C C 3.195 178.267 174.990 0.136 0.000 1.295 152 C CA 0.692 59.754 59.018 0.074 0.000 1.738 152 C CB -1.200 26.555 27.740 0.026 0.000 1.987 152 C HN 0.586 nan 8.230 nan 0.000 0.492 153 A N 0.831 123.709 122.820 0.096 0.000 1.902 153 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 153 A C 2.379 180.008 177.584 0.075 0.000 1.181 153 A CA 2.124 54.209 52.037 0.080 0.000 0.623 153 A CB -0.911 18.126 19.000 0.062 0.000 0.818 153 A HN 0.566 nan 8.150 nan 0.000 0.443 154 A N -1.396 121.473 122.820 0.082 0.000 1.933 154 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 154 A C 2.034 179.675 177.584 0.096 0.000 1.175 154 A CA 1.574 53.653 52.037 0.070 0.000 0.628 154 A CB -0.702 18.338 19.000 0.068 0.000 0.814 154 A HN 0.633 nan 8.150 nan 0.000 0.444 155 F N 0.637 120.577 119.950 -0.017 0.000 2.102 155 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 155 F C 2.258 178.028 175.800 -0.051 0.000 1.105 155 F CA 1.996 59.982 58.000 -0.024 0.000 1.239 155 F CB -0.223 38.771 39.000 -0.011 0.000 0.991 155 F HN 0.036 nan 8.300 nan 0.000 0.474 156 V N 0.671 120.630 119.914 0.075 0.000 2.427 156 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 156 V C 2.441 178.441 176.094 -0.155 0.000 1.051 156 V CA 2.026 64.284 62.300 -0.070 0.000 1.048 156 V CB -0.651 31.183 31.823 0.017 0.000 0.666 156 V HN 0.258 nan 8.190 nan 0.000 0.456 157 R N -0.065 120.384 120.500 -0.084 0.000 2.096 157 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 157 R C 2.367 178.587 176.300 -0.134 0.000 1.127 157 R CA 1.773 57.819 56.100 -0.090 0.000 0.968 157 R CB -0.308 29.967 30.300 -0.041 0.000 0.861 157 R HN 0.681 nan 8.270 nan 0.000 0.440 158 E N 0.902 121.009 120.200 -0.154 0.000 2.031 158 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 158 E C 1.993 178.437 176.600 -0.259 0.000 0.994 158 E CA 1.312 57.604 56.400 -0.180 0.000 0.800 158 E CB -0.090 29.496 29.700 -0.189 0.000 0.752 158 E HN 0.335 nan 8.360 nan 0.000 0.447 159 A N 1.394 123.964 122.820 -0.417 0.000 1.892 159 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 159 A C 2.468 179.658 177.584 -0.656 0.000 1.188 159 A CA 2.343 54.007 52.037 -0.621 0.000 0.631 159 A CB -1.093 17.408 19.000 -0.831 0.000 0.822 159 A HN 0.476 nan 8.150 nan 0.000 0.447 160 A N -0.876 121.675 122.820 -0.449 0.000 1.865 160 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 160 A C 2.524 180.026 177.584 -0.138 0.000 1.191 160 A CA 2.912 54.779 52.037 -0.284 0.000 0.623 160 A CB -1.458 17.440 19.000 -0.171 0.000 0.826 160 A HN 0.809 nan 8.150 nan 0.000 0.444 161 T N -1.217 113.274 114.554 -0.106 0.000 2.821 161 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 161 T C 1.810 176.506 174.700 -0.007 0.000 1.046 161 T CA 1.472 63.546 62.100 -0.042 0.000 1.139 161 T CB -0.474 68.373 68.868 -0.035 0.000 0.871 161 T HN 0.306 nan 8.240 nan 0.000 0.454 162 L N -0.724 120.490 121.223 -0.015 0.000 2.201 162 L HA 0.029 4.369 4.340 -0.000 0.000 0.212 162 L C 2.501 179.475 176.870 0.172 0.000 1.105 162 L CA 0.898 55.772 54.840 0.056 0.000 0.775 162 L CB -0.577 41.507 42.059 0.042 0.000 0.913 162 L HN 0.251 nan 8.230 nan 0.000 0.440 163 Y N -0.611 119.653 120.300 -0.060 0.000 2.421 163 Y HA -0.136 4.414 4.550 0.000 0.000 0.292 163 Y C 2.452 178.337 175.900 -0.024 0.000 1.136 163 Y CA 0.126 58.194 58.100 -0.053 0.000 1.255 163 Y CB -1.012 37.410 38.460 -0.064 0.000 0.991 163 Y HN -0.082 nan 8.280 nan 0.000 0.552 164 V N 0.249 120.248 119.914 0.140 0.000 2.237 164 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 164 V C 2.067 178.196 176.094 0.059 0.000 1.046 164 V CA 2.176 64.524 62.300 0.079 0.000 1.007 164 V CB -0.583 31.267 31.823 0.045 0.000 0.638 164 V HN 0.344 nan 8.190 nan 0.000 0.445 165 E N -0.004 120.226 120.200 0.049 0.000 2.077 165 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 165 E C 2.039 178.657 176.600 0.030 0.000 0.989 165 E CA 0.894 57.314 56.400 0.033 0.000 0.800 165 E CB -0.146 29.569 29.700 0.025 0.000 0.746 165 E HN 0.365 nan 8.360 nan 0.000 0.452 166 R N 0.645 121.165 120.500 0.032 0.000 2.359 166 R HA 0.134 4.474 4.340 -0.000 0.000 0.231 166 R C -0.167 176.135 176.300 0.004 0.000 0.913 166 R CA -0.013 56.091 56.100 0.008 0.000 1.075 166 R CB -0.030 30.262 30.300 -0.013 0.000 1.087 166 R HN 0.117 nan 8.270 nan 0.000 0.515 167 K N 1.296 121.716 120.400 0.033 0.000 3.393 167 K HA -0.150 4.170 4.320 -0.000 0.000 0.272 167 K C -0.051 176.605 176.600 0.092 0.000 1.004 167 K CA 0.529 56.856 56.287 0.068 0.000 0.764 167 K CB -0.511 32.031 32.500 0.070 0.000 1.373 167 K HN -0.007 nan 8.250 nan 0.000 0.458 168 K N 0.348 120.723 120.400 -0.042 0.000 2.514 168 K HA 0.247 4.567 4.320 -0.000 0.000 0.207 168 K C 0.540 177.065 176.600 -0.126 0.000 1.035 168 K CA 0.017 56.127 56.287 -0.296 0.000 1.113 168 K CB 0.395 32.443 32.500 -0.753 0.000 0.846 168 K HN 0.278 nan 8.250 nan 0.000 0.491 169 L N 0.666 121.965 121.223 0.127 0.000 2.448 169 L HA 0.311 4.651 4.340 -0.000 0.000 0.258 169 L C 0.723 177.725 176.870 0.220 0.000 1.104 169 L CA -0.946 53.993 54.840 0.165 0.000 0.800 169 L CB 0.424 42.566 42.059 0.138 0.000 1.241 169 L HN -0.065 nan 8.230 nan 0.000 0.472 170 K N 0.204 120.694 120.400 0.151 0.000 2.511 170 K HA 0.123 4.443 4.320 -0.000 0.000 0.280 170 K C 0.822 177.468 176.600 0.075 0.000 1.008 170 K CA 1.222 57.580 56.287 0.118 0.000 1.050 170 K CB 0.082 32.626 32.500 0.073 0.000 0.889 170 K HN 0.756 nan 8.250 nan 0.000 0.484 171 G N 3.399 112.213 108.800 0.023 0.000 2.179 171 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 171 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 171 G C 0.335 175.200 174.900 -0.059 0.000 0.977 171 G CA 0.361 45.444 45.100 -0.029 0.000 0.641 171 G HN 0.772 nan 8.290 nan 0.000 0.533 172 D N 1.390 121.770 120.400 -0.033 0.000 2.340 172 D HA 0.131 4.771 4.640 -0.000 0.000 0.220 172 D C 1.209 177.351 176.300 -0.263 0.000 1.039 172 D CA 0.847 54.831 54.000 -0.027 0.000 0.866 172 D CB 0.144 41.056 40.800 0.187 0.000 0.913 172 D HN 0.737 nan 8.370 nan 0.000 0.523 173 D N 0.000 120.036 120.400 -0.606 0.000 6.856 173 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 173 D CA 0.000 53.519 54.000 -0.802 0.000 0.868 173 D CB 0.000 40.034 40.800 -1.276 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683