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 3ltj_1_A DATA FIRST_RESID 12 DATA SEQUENCE HHHHTDPEKV EMYIKNLQDD SYYVRRAAAY ALGKIGDERA VEPLIKALKD DATA SEQUENCE EDAWVRRAAA DALGQIGDER AVEPLIKALK DEDGWVRQSA AVALGQIGDE DATA SEQUENCE RAVEPLIKAL KDEDWFVRIA AAFALGEIGD ERAVEPLIKA LKDEDGWVRQ DATA SEQUENCE SAADALGEIG GERVRAAMEK LAETGTGFAR KVAVNYLETH K 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.052 175.328 -0.460 0.000 0.993 12 H CA 0.000 55.785 56.048 -0.439 0.000 1.023 12 H CB 0.000 29.537 29.762 -0.375 0.000 1.292 13 H N 0.123 119.226 119.070 0.055 0.000 2.690 13 H HA -0.159 4.395 4.556 -0.004 0.000 0.309 13 H C -0.166 175.155 175.328 -0.011 0.000 1.138 13 H CA 0.819 56.877 56.048 0.016 0.000 1.142 13 H CB -1.266 28.486 29.762 -0.016 0.000 1.410 13 H HN 0.212 nan 8.280 nan 0.000 0.409 14 H N 0.412 119.553 119.070 0.118 0.000 2.610 14 H HA 0.113 4.669 4.556 0.001 0.000 0.336 14 H C 0.543 175.927 175.328 0.093 0.000 1.087 14 H CA -0.329 55.758 56.048 0.066 0.000 1.405 14 H CB 0.466 30.199 29.762 -0.048 0.000 1.460 14 H HN 0.442 nan 8.280 nan 0.000 0.538 15 H N 1.763 120.942 119.070 0.183 0.000 2.899 15 H HA 0.069 4.622 4.556 -0.005 0.000 0.303 15 H C -0.194 175.178 175.328 0.072 0.000 1.042 15 H CA -0.202 55.908 56.048 0.104 0.000 1.479 15 H CB 0.427 30.234 29.762 0.075 0.000 1.493 15 H HN 0.455 nan 8.280 nan 0.000 0.534 16 T N 5.523 119.826 114.554 -0.419 0.000 2.867 16 T HA -0.066 4.283 4.350 -0.003 0.000 0.297 16 T C 0.012 174.582 174.700 -0.217 0.000 0.989 16 T CA -0.090 61.856 62.100 -0.257 0.000 1.159 16 T CB -0.009 68.735 68.868 -0.205 0.000 0.928 16 T HN 0.595 nan 8.240 nan 0.000 0.538 17 D N 4.919 125.285 120.400 -0.057 0.000 2.336 17 D HA 0.140 4.778 4.640 -0.003 0.000 0.249 17 D C -1.040 175.257 176.300 -0.005 0.000 1.213 17 D CA -2.402 51.602 54.000 0.007 0.000 0.870 17 D CB 1.268 42.072 40.800 0.006 0.000 1.076 17 D HN 0.167 nan 8.370 nan 0.000 0.483 18 P HA -0.152 nan 4.420 nan 0.000 0.218 18 P C 0.755 178.058 177.300 0.005 0.000 1.148 18 P CA 1.097 64.199 63.100 0.004 0.000 0.822 18 P CB 0.428 32.139 31.700 0.019 0.000 0.784 19 E N 0.223 120.425 120.200 0.002 0.000 2.106 19 E HA -0.156 4.192 4.350 -0.003 0.000 0.192 19 E C 2.221 178.804 176.600 -0.029 0.000 0.984 19 E CA 0.881 57.273 56.400 -0.013 0.000 0.806 19 E CB -0.297 29.393 29.700 -0.016 0.000 0.750 19 E HN 0.295 nan 8.360 nan 0.000 0.458 20 K N 0.934 121.324 120.400 -0.016 0.000 2.057 20 K HA -0.103 4.215 4.320 -0.003 0.000 0.206 20 K C 2.084 178.718 176.600 0.058 0.000 1.050 20 K CA 0.835 57.114 56.287 -0.014 0.000 0.935 20 K CB 0.124 32.644 32.500 0.033 0.000 0.715 20 K HN -0.041 nan 8.250 nan 0.000 0.439 21 V N 1.564 121.519 119.914 0.069 0.000 2.358 21 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 21 V C 2.288 178.425 176.094 0.071 0.000 1.047 21 V CA 2.030 64.388 62.300 0.096 0.000 1.035 21 V CB -0.402 31.445 31.823 0.040 0.000 0.658 21 V HN 0.459 nan 8.190 nan 0.000 0.452 22 E N -0.310 119.905 120.200 0.025 0.000 2.077 22 E HA -0.280 4.068 4.350 -0.003 0.000 0.193 22 E C 2.249 178.845 176.600 -0.007 0.000 0.989 22 E CA 1.754 58.160 56.400 0.010 0.000 0.800 22 E CB -0.142 29.556 29.700 -0.002 0.000 0.746 22 E HN 0.585 nan 8.360 nan 0.000 0.452 23 M N -0.353 119.214 119.600 -0.056 0.000 2.065 23 M HA -0.231 4.248 4.480 -0.003 0.000 0.259 23 M C 1.744 177.966 176.300 -0.130 0.000 1.069 23 M CA 1.667 56.883 55.300 -0.140 0.000 1.110 23 M CB -0.202 32.234 32.600 -0.274 0.000 1.328 23 M HN 0.157 nan 8.290 nan 0.000 0.405 24 Y N 0.592 120.885 120.300 -0.013 0.000 2.242 24 Y HA -0.131 4.418 4.550 -0.001 0.000 0.291 24 Y C 2.149 178.042 175.900 -0.011 0.000 1.137 24 Y CA 1.586 59.678 58.100 -0.013 0.000 1.181 24 Y CB -0.634 37.816 38.460 -0.017 0.000 0.989 24 Y HN 0.267 nan 8.280 nan 0.000 0.527 25 I N 0.078 120.732 120.570 0.140 0.000 2.208 25 I HA -0.369 3.799 4.170 -0.003 0.000 0.245 25 I C 2.524 178.673 176.117 0.054 0.000 1.097 25 I CA 1.715 63.062 61.300 0.078 0.000 1.363 25 I CB -0.363 37.667 38.000 0.051 0.000 1.051 25 I HN 0.131 nan 8.210 nan 0.000 0.413 26 K N 1.002 121.423 120.400 0.034 0.000 2.097 26 K HA -0.207 4.111 4.320 -0.003 0.000 0.206 26 K C 1.725 178.339 176.600 0.025 0.000 1.049 26 K CA 1.666 57.964 56.287 0.018 0.000 0.933 26 K CB -0.043 32.455 32.500 -0.003 0.000 0.717 26 K HN 0.227 nan 8.250 nan 0.000 0.442 27 N N 0.934 119.656 118.700 0.037 0.000 2.520 27 N HA -0.078 4.660 4.740 -0.003 0.000 0.185 27 N C 1.337 176.878 175.510 0.052 0.000 1.068 27 N CA 0.597 53.674 53.050 0.045 0.000 0.911 27 N CB -0.034 38.497 38.487 0.073 0.000 0.961 27 N HN 0.252 nan 8.380 nan 0.000 0.446 28 L N 0.051 121.309 121.223 0.057 0.000 2.456 28 L HA -0.051 4.288 4.340 -0.003 0.000 0.224 28 L C 1.466 178.360 176.870 0.041 0.000 1.148 28 L CA 0.770 55.639 54.840 0.048 0.000 0.825 28 L CB -0.015 42.072 42.059 0.047 0.000 0.937 28 L HN 0.103 nan 8.230 nan 0.000 0.450 29 Q N -0.749 119.072 119.800 0.035 0.000 2.219 29 Q HA 0.089 4.428 4.340 -0.003 0.000 0.209 29 Q C -0.238 175.780 176.000 0.030 0.000 0.854 29 Q CA 0.004 55.825 55.803 0.031 0.000 0.960 29 Q CB 0.412 29.165 28.738 0.025 0.000 1.116 29 Q HN 0.398 nan 8.270 nan 0.000 0.500 30 D N 0.512 120.930 120.400 0.030 0.000 2.400 30 D HA -0.057 4.581 4.640 -0.003 0.000 0.238 30 D C 0.735 177.057 176.300 0.036 0.000 1.157 30 D CA 0.152 54.169 54.000 0.028 0.000 0.889 30 D CB 0.892 41.707 40.800 0.024 0.000 1.199 30 D HN -0.144 nan 8.370 nan 0.000 0.436 31 D N 0.303 120.724 120.400 0.034 0.000 2.219 31 D HA -0.096 4.542 4.640 -0.003 0.000 0.205 31 D C 0.431 176.768 176.300 0.062 0.000 0.970 31 D CA 0.703 54.729 54.000 0.043 0.000 0.851 31 D CB -0.135 40.685 40.800 0.034 0.000 0.943 31 D HN 0.183 nan 8.370 nan 0.000 0.488 32 S N -0.000 115.732 115.700 0.053 0.000 2.499 32 S HA 0.062 4.530 4.470 -0.003 0.000 0.275 32 S C 1.232 175.862 174.600 0.050 0.000 1.257 32 S CA -0.823 57.413 58.200 0.060 0.000 1.050 32 S CB 0.354 63.571 63.200 0.028 0.000 0.937 32 S HN 0.264 nan 8.310 nan 0.000 0.490 33 Y N 5.566 125.895 120.300 0.049 0.000 2.256 33 Y HA -0.164 4.385 4.550 -0.001 0.000 0.288 33 Y C 1.751 177.686 175.900 0.058 0.000 1.155 33 Y CA 1.726 59.852 58.100 0.043 0.000 1.203 33 Y CB -0.823 37.645 38.460 0.013 0.000 0.980 33 Y HN 0.839 nan 8.280 nan 0.000 0.530 34 Y N 1.036 120.603 120.300 -1.223 0.000 2.181 34 Y HA -0.163 4.384 4.550 -0.004 0.000 0.288 34 Y C 2.284 177.987 175.900 -0.329 0.000 1.146 34 Y CA 1.958 59.486 58.100 -0.954 0.000 1.164 34 Y CB -0.564 37.432 38.460 -0.774 0.000 0.982 34 Y HN 0.063 nan 8.280 nan 0.000 0.515 35 V N 1.062 120.845 119.914 -0.218 0.000 2.427 35 V HA -0.276 3.843 4.120 -0.003 0.000 0.248 35 V C 2.374 178.394 176.094 -0.122 0.000 1.051 35 V CA 2.185 64.408 62.300 -0.128 0.000 1.048 35 V CB -0.560 31.267 31.823 0.008 0.000 0.666 35 V HN 0.363 nan 8.190 nan 0.000 0.456 36 R N -0.480 119.971 120.500 -0.081 0.000 2.075 36 R HA -0.107 4.231 4.340 -0.003 0.000 0.232 36 R C 2.567 178.843 176.300 -0.039 0.000 1.126 36 R CA 1.038 57.128 56.100 -0.017 0.000 0.963 36 R CB -0.428 29.895 30.300 0.039 0.000 0.858 36 R HN 0.287 nan 8.270 nan 0.000 0.435 37 R N 1.249 121.694 120.500 -0.091 0.000 2.080 37 R HA -0.085 4.253 4.340 -0.003 0.000 0.236 37 R C 2.101 178.318 176.300 -0.139 0.000 1.137 37 R CA 1.982 58.041 56.100 -0.069 0.000 0.943 37 R CB -0.651 29.616 30.300 -0.055 0.000 0.846 37 R HN 0.246 nan 8.270 nan 0.000 0.431 38 A N 0.495 123.107 122.820 -0.345 0.000 1.940 38 A HA -0.117 4.202 4.320 -0.003 0.000 0.219 38 A C 2.376 179.908 177.584 -0.086 0.000 1.176 38 A CA 2.031 53.910 52.037 -0.264 0.000 0.631 38 A CB -0.654 18.088 19.000 -0.429 0.000 0.814 38 A HN 0.486 nan 8.150 nan 0.000 0.446 39 A N -0.185 122.615 122.820 -0.034 0.000 1.898 39 A HA 0.192 4.511 4.320 -0.003 0.000 0.216 39 A C 2.524 180.054 177.584 -0.090 0.000 1.181 39 A CA 2.009 54.060 52.037 0.022 0.000 0.620 39 A CB -1.054 18.043 19.000 0.161 0.000 0.819 39 A HN 1.059 nan 8.150 nan 0.000 0.442 40 A N -1.274 121.528 122.820 -0.031 0.000 1.883 40 A HA -0.162 4.157 4.320 -0.003 0.000 0.217 40 A C 2.161 179.715 177.584 -0.050 0.000 1.186 40 A CA 1.789 53.811 52.037 -0.025 0.000 0.624 40 A CB -0.945 18.066 19.000 0.017 0.000 0.822 40 A HN 0.764 nan 8.150 nan 0.000 0.444 41 Y N 0.647 120.858 120.300 -0.149 0.000 2.128 41 Y HA -0.152 4.395 4.550 -0.004 0.000 0.284 41 Y C 2.669 178.441 175.900 -0.213 0.000 1.154 41 Y CA 1.586 59.596 58.100 -0.149 0.000 1.149 41 Y CB -0.587 37.791 38.460 -0.137 0.000 0.976 41 Y HN 0.313 nan 8.280 nan 0.000 0.505 42 A N 0.343 122.986 122.820 -0.296 0.000 1.908 42 A HA -0.184 4.135 4.320 -0.003 0.000 0.218 42 A C 2.299 179.582 177.584 -0.502 0.000 1.181 42 A CA 1.963 53.648 52.037 -0.587 0.000 0.627 42 A CB -1.206 16.966 19.000 -1.380 0.000 0.818 42 A HN 0.577 nan 8.150 nan 0.000 0.445 43 L N -0.772 120.221 121.223 -0.383 0.000 2.093 43 L HA -0.108 4.231 4.340 -0.003 0.000 0.208 43 L C 2.809 179.576 176.870 -0.171 0.000 1.085 43 L CA 0.942 55.656 54.840 -0.210 0.000 0.755 43 L CB -0.729 41.265 42.059 -0.108 0.000 0.904 43 L HN 0.499 nan 8.230 nan 0.000 0.435 44 G N -0.205 108.474 108.800 -0.201 0.000 2.418 44 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.217 44 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.217 44 G C 1.716 176.506 174.900 -0.184 0.000 1.158 44 G CA 0.391 45.388 45.100 -0.173 0.000 0.771 44 G HN 0.158 nan 8.290 nan 0.000 0.545 45 K N 0.177 120.404 120.400 -0.290 0.000 2.103 45 K HA 0.102 4.420 4.320 -0.003 0.000 0.204 45 K C 2.451 178.989 176.600 -0.103 0.000 1.052 45 K CA 0.476 56.632 56.287 -0.219 0.000 0.945 45 K CB -0.293 32.001 32.500 -0.344 0.000 0.722 45 K HN 0.389 nan 8.250 nan 0.000 0.443 46 I N 0.354 120.845 120.570 -0.131 0.000 2.286 46 I HA -0.171 3.998 4.170 -0.003 0.000 0.248 46 I C 1.384 177.497 176.117 -0.008 0.000 1.115 46 I CA 1.251 62.505 61.300 -0.076 0.000 1.392 46 I CB -0.397 37.558 38.000 -0.075 0.000 1.065 46 I HN 0.375 nan 8.210 nan 0.000 0.418 47 G N 0.979 109.768 108.800 -0.018 0.000 2.143 47 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.248 47 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.248 47 G C 0.100 174.999 174.900 -0.001 0.000 0.991 47 G CA 0.268 45.371 45.100 0.006 0.000 0.689 47 G HN 0.449 nan 8.290 nan 0.000 0.522 48 D N 0.115 120.507 120.400 -0.014 0.000 2.225 48 D HA 0.302 4.940 4.640 -0.003 0.000 0.248 48 D C 1.318 177.611 176.300 -0.012 0.000 1.096 48 D CA -0.409 53.581 54.000 -0.016 0.000 0.863 48 D CB 0.663 41.446 40.800 -0.027 0.000 1.156 48 D HN 0.411 nan 8.370 nan 0.000 0.450 49 E N 2.289 122.484 120.200 -0.008 0.000 2.409 49 E HA -0.129 4.219 4.350 -0.003 0.000 0.198 49 E C 1.584 178.182 176.600 -0.002 0.000 1.024 49 E CA 0.385 56.782 56.400 -0.005 0.000 0.861 49 E CB 0.315 30.014 29.700 -0.002 0.000 0.788 49 E HN 0.369 nan 8.360 nan 0.000 0.521 50 R N 0.321 120.819 120.500 -0.004 0.000 2.193 50 R HA -0.087 4.251 4.340 -0.003 0.000 0.229 50 R C 2.019 178.322 176.300 0.005 0.000 1.110 50 R CA 1.017 57.118 56.100 0.001 0.000 0.988 50 R CB -0.062 30.239 30.300 0.000 0.000 0.871 50 R HN 0.075 nan 8.270 nan 0.000 0.458 51 A N 0.063 122.884 122.820 0.002 0.000 2.169 51 A HA 0.031 4.349 4.320 -0.003 0.000 0.212 51 A C 2.059 179.645 177.584 0.003 0.000 1.153 51 A CA 0.310 52.349 52.037 0.004 0.000 0.756 51 A CB 0.093 19.089 19.000 -0.006 0.000 0.813 51 A HN 0.072 nan 8.150 nan 0.000 0.471 52 V N 0.346 120.261 119.914 0.002 0.000 2.261 52 V HA -0.223 3.896 4.120 -0.003 0.000 0.246 52 V C 2.550 178.648 176.094 0.007 0.000 1.047 52 V CA 2.194 64.496 62.300 0.003 0.000 1.015 52 V CB -0.563 31.261 31.823 0.002 0.000 0.642 52 V HN 0.527 nan 8.190 nan 0.000 0.446 53 E N -0.432 119.773 120.200 0.008 0.000 2.077 53 E HA -0.152 4.196 4.350 -0.003 0.000 0.193 53 E C 0.265 176.873 176.600 0.014 0.000 0.989 53 E CA 1.573 57.980 56.400 0.011 0.000 0.800 53 E CB -1.622 28.084 29.700 0.010 0.000 0.746 53 E HN 0.521 nan 8.360 nan 0.000 0.452 54 P HA -0.101 nan 4.420 nan 0.000 0.217 54 P C 1.673 178.986 177.300 0.021 0.000 1.150 54 P CA 0.954 64.066 63.100 0.020 0.000 0.832 54 P CB -0.069 31.645 31.700 0.023 0.000 0.787 55 L N -1.474 119.758 121.223 0.016 0.000 2.093 55 L HA -0.114 4.225 4.340 -0.003 0.000 0.208 55 L C 2.367 179.249 176.870 0.019 0.000 1.085 55 L CA 1.072 55.922 54.840 0.016 0.000 0.755 55 L CB -0.681 41.383 42.059 0.008 0.000 0.904 55 L HN -0.078 nan 8.230 nan 0.000 0.435 56 I N 0.093 120.673 120.570 0.017 0.000 2.264 56 I HA -0.346 3.823 4.170 -0.003 0.000 0.248 56 I C 2.696 178.825 176.117 0.021 0.000 1.111 56 I CA 1.427 62.737 61.300 0.018 0.000 1.382 56 I CB -0.273 37.736 38.000 0.014 0.000 1.060 56 I HN 0.269 nan 8.210 nan 0.000 0.418 57 K N 1.477 121.891 120.400 0.022 0.000 2.057 57 K HA -0.146 4.172 4.320 -0.003 0.000 0.206 57 K C 2.141 178.760 176.600 0.031 0.000 1.050 57 K CA 1.406 57.708 56.287 0.025 0.000 0.935 57 K CB -0.110 32.404 32.500 0.024 0.000 0.715 57 K HN 0.267 nan 8.250 nan 0.000 0.439 58 A N 1.092 123.932 122.820 0.034 0.000 2.125 58 A HA -0.092 4.226 4.320 -0.003 0.000 0.219 58 A C 1.867 179.479 177.584 0.047 0.000 1.156 58 A CA 0.803 52.865 52.037 0.042 0.000 0.671 58 A CB -0.397 18.628 19.000 0.042 0.000 0.794 58 A HN 0.377 nan 8.150 nan 0.000 0.459 59 L N -0.744 120.503 121.223 0.039 0.000 2.456 59 L HA 0.007 4.346 4.340 -0.003 0.000 0.224 59 L C 1.576 178.472 176.870 0.042 0.000 1.148 59 L CA 1.590 56.454 54.840 0.040 0.000 0.825 59 L CB -0.273 41.805 42.059 0.031 0.000 0.937 59 L HN 0.292 nan 8.230 nan 0.000 0.450 60 K N -0.783 119.641 120.400 0.040 0.000 2.372 60 K HA 0.082 4.401 4.320 -0.003 0.000 0.200 60 K C 0.083 176.710 176.600 0.046 0.000 1.022 60 K CA -0.229 56.082 56.287 0.039 0.000 1.125 60 K CB 0.216 32.735 32.500 0.031 0.000 0.855 60 K HN 0.246 nan 8.250 nan 0.000 0.524 61 D N 1.906 122.339 120.400 0.055 0.000 2.449 61 D HA -0.098 4.541 4.640 -0.003 0.000 0.236 61 D C 1.111 177.450 176.300 0.065 0.000 1.149 61 D CA 0.268 54.306 54.000 0.064 0.000 0.878 61 D CB 0.959 41.808 40.800 0.081 0.000 1.198 61 D HN 0.172 nan 8.370 nan 0.000 0.446 62 E N 1.444 121.679 120.200 0.059 0.000 2.204 62 E HA -0.169 4.179 4.350 -0.003 0.000 0.195 62 E C 0.183 176.819 176.600 0.061 0.000 0.990 62 E CA 0.885 57.316 56.400 0.052 0.000 0.821 62 E CB -0.007 29.717 29.700 0.040 0.000 0.750 62 E HN 0.318 nan 8.360 nan 0.000 0.477 63 D N -0.129 120.319 120.400 0.081 0.000 2.280 63 D HA 0.261 4.899 4.640 -0.003 0.000 0.243 63 D C 0.595 176.991 176.300 0.160 0.000 1.129 63 D CA 0.314 54.370 54.000 0.094 0.000 0.848 63 D CB 1.482 42.343 40.800 0.103 0.000 1.107 63 D HN 0.161 nan 8.370 nan 0.000 0.471 64 A N 3.981 126.917 122.820 0.193 0.000 1.972 64 A HA -0.176 4.142 4.320 -0.003 0.000 0.219 64 A C 1.626 179.381 177.584 0.285 0.000 1.169 64 A CA 0.750 52.921 52.037 0.224 0.000 0.635 64 A CB -0.543 18.594 19.000 0.229 0.000 0.810 64 A HN 0.708 nan 8.150 nan 0.000 0.446 65 W N -0.349 120.975 121.300 0.040 0.000 2.402 65 W HA -0.057 4.600 4.660 -0.004 0.000 0.286 65 W C 2.261 178.833 176.519 0.090 0.000 1.221 65 W CA 1.174 58.559 57.345 0.067 0.000 1.257 65 W CB -0.899 28.617 29.460 0.093 0.000 1.120 65 W HN 0.135 nan 8.180 nan 0.000 0.551 66 V N 0.541 120.650 119.914 0.325 0.000 2.379 66 V HA -0.237 3.881 4.120 -0.003 0.000 0.245 66 V C 2.398 178.572 176.094 0.134 0.000 1.044 66 V CA 1.698 64.121 62.300 0.204 0.000 1.036 66 V CB -0.712 31.218 31.823 0.180 0.000 0.664 66 V HN 0.105 nan 8.190 nan 0.000 0.453 67 R N 0.123 120.700 120.500 0.128 0.000 2.091 67 R HA -0.168 4.170 4.340 -0.003 0.000 0.238 67 R C 2.514 178.860 176.300 0.076 0.000 1.136 67 R CA 1.624 57.779 56.100 0.091 0.000 0.959 67 R CB -0.448 29.905 30.300 0.089 0.000 0.856 67 R HN 0.488 nan 8.270 nan 0.000 0.437 68 R N 0.518 121.063 120.500 0.074 0.000 2.083 68 R HA -0.120 4.218 4.340 -0.003 0.000 0.237 68 R C 2.398 178.720 176.300 0.037 0.000 1.137 68 R CA 1.628 57.752 56.100 0.041 0.000 0.951 68 R CB -0.482 29.803 30.300 -0.026 0.000 0.851 68 R HN 0.231 nan 8.270 nan 0.000 0.434 69 A N 1.077 123.927 122.820 0.050 0.000 1.930 69 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 69 A C 2.351 179.963 177.584 0.047 0.000 1.175 69 A CA 1.558 53.630 52.037 0.058 0.000 0.627 69 A CB -0.588 18.459 19.000 0.078 0.000 0.815 69 A HN 0.410 nan 8.150 nan 0.000 0.443 70 A N -0.051 122.798 122.820 0.047 0.000 1.898 70 A HA 0.184 4.502 4.320 -0.003 0.000 0.216 70 A C 2.509 180.108 177.584 0.027 0.000 1.181 70 A CA 1.998 54.055 52.037 0.033 0.000 0.620 70 A CB -1.014 18.010 19.000 0.040 0.000 0.819 70 A HN 1.009 nan 8.150 nan 0.000 0.442 71 A N 0.156 122.996 122.820 0.034 0.000 1.877 71 A HA -0.197 4.122 4.320 -0.003 0.000 0.216 71 A C 1.783 179.383 177.584 0.026 0.000 1.186 71 A CA 1.918 53.974 52.037 0.031 0.000 0.620 71 A CB -0.662 18.362 19.000 0.040 0.000 0.822 71 A HN 0.460 nan 8.150 nan 0.000 0.443 72 D N 0.176 120.593 120.400 0.029 0.000 2.104 72 D HA -0.119 4.519 4.640 -0.003 0.000 0.194 72 D C 2.231 178.530 176.300 -0.000 0.000 0.994 72 D CA 1.728 55.742 54.000 0.022 0.000 0.830 72 D CB -0.506 40.313 40.800 0.032 0.000 0.959 72 D HN 0.434 nan 8.370 nan 0.000 0.452 73 A N 0.551 123.364 122.820 -0.010 0.000 1.902 73 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 73 A C 2.433 180.000 177.584 -0.028 0.000 1.181 73 A CA 0.837 52.849 52.037 -0.041 0.000 0.623 73 A CB -0.758 18.212 19.000 -0.049 0.000 0.818 73 A HN 0.205 nan 8.150 nan 0.000 0.443 74 L N -0.692 120.526 121.223 -0.009 0.000 2.083 74 L HA -0.137 4.202 4.340 -0.003 0.000 0.209 74 L C 2.814 179.683 176.870 -0.002 0.000 1.083 74 L CA 1.048 55.885 54.840 -0.004 0.000 0.752 74 L CB -0.716 41.347 42.059 0.006 0.000 0.899 74 L HN 0.501 nan 8.230 nan 0.000 0.433 75 G N -0.866 107.936 108.800 0.004 0.000 2.418 75 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 75 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 75 G C 1.496 176.394 174.900 -0.002 0.000 1.158 75 G CA 0.431 45.536 45.100 0.009 0.000 0.771 75 G HN 0.389 nan 8.290 nan 0.000 0.545 76 Q N -0.363 119.428 119.800 -0.016 0.000 2.167 76 Q HA 0.108 4.447 4.340 -0.003 0.000 0.202 76 Q C 2.516 178.497 176.000 -0.031 0.000 0.970 76 Q CA 0.701 56.486 55.803 -0.030 0.000 0.855 76 Q CB -0.110 28.596 28.738 -0.053 0.000 0.911 76 Q HN 0.525 nan 8.270 nan 0.000 0.438 77 I N -0.570 119.985 120.570 -0.026 0.000 2.353 77 I HA -0.106 4.062 4.170 -0.003 0.000 0.248 77 I C 1.407 177.515 176.117 -0.015 0.000 1.119 77 I CA 0.961 62.249 61.300 -0.020 0.000 1.417 77 I CB -0.222 37.767 38.000 -0.018 0.000 1.078 77 I HN 0.437 nan 8.210 nan 0.000 0.421 78 G N 1.017 109.810 108.800 -0.011 0.000 2.143 78 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.248 78 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.248 78 G C 0.141 175.037 174.900 -0.006 0.000 0.991 78 G CA 0.234 45.328 45.100 -0.009 0.000 0.689 78 G HN 0.428 nan 8.290 nan 0.000 0.522 79 D N 0.479 120.877 120.400 -0.004 0.000 2.312 79 D HA 0.230 4.869 4.640 -0.003 0.000 0.252 79 D C 1.423 177.723 176.300 -0.001 0.000 1.150 79 D CA -0.261 53.738 54.000 -0.002 0.000 0.870 79 D CB 0.499 41.298 40.800 -0.001 0.000 1.153 79 D HN 0.460 nan 8.370 nan 0.000 0.457 80 E N 2.816 123.016 120.200 -0.000 0.000 2.401 80 E HA -0.149 4.199 4.350 -0.003 0.000 0.199 80 E C 1.515 178.115 176.600 0.001 0.000 1.023 80 E CA 0.412 56.812 56.400 -0.000 0.000 0.859 80 E CB 0.287 29.986 29.700 -0.001 0.000 0.780 80 E HN 0.429 nan 8.360 nan 0.000 0.523 81 R N 0.402 120.904 120.500 0.002 0.000 2.193 81 R HA -0.062 4.276 4.340 -0.003 0.000 0.229 81 R C 2.115 178.417 176.300 0.004 0.000 1.110 81 R CA 0.904 57.006 56.100 0.003 0.000 0.988 81 R CB -0.097 30.206 30.300 0.004 0.000 0.871 81 R HN 0.055 nan 8.270 nan 0.000 0.458 82 A N 0.428 123.251 122.820 0.004 0.000 2.167 82 A HA 0.001 4.319 4.320 -0.003 0.000 0.214 82 A C 2.137 179.725 177.584 0.007 0.000 1.151 82 A CA 0.490 52.531 52.037 0.006 0.000 0.735 82 A CB -0.040 18.964 19.000 0.006 0.000 0.802 82 A HN 0.069 nan 8.150 nan 0.000 0.467 83 V N 0.363 120.280 119.914 0.005 0.000 2.237 83 V HA -0.234 3.884 4.120 -0.003 0.000 0.245 83 V C 2.579 178.676 176.094 0.005 0.000 1.046 83 V CA 2.212 64.515 62.300 0.004 0.000 1.007 83 V CB -0.609 31.215 31.823 0.002 0.000 0.638 83 V HN 0.529 nan 8.190 nan 0.000 0.445 84 E N -0.341 119.861 120.200 0.004 0.000 2.058 84 E HA -0.174 4.175 4.350 -0.003 0.000 0.194 84 E C 0.288 176.891 176.600 0.006 0.000 0.997 84 E CA 1.806 58.209 56.400 0.004 0.000 0.801 84 E CB -1.781 27.921 29.700 0.004 0.000 0.746 84 E HN 0.523 nan 8.360 nan 0.000 0.450 85 P HA -0.083 nan 4.420 nan 0.000 0.218 85 P C 1.645 178.952 177.300 0.012 0.000 1.149 85 P CA 0.921 64.028 63.100 0.011 0.000 0.817 85 P CB -0.075 31.633 31.700 0.012 0.000 0.785 86 L N -1.510 119.720 121.223 0.012 0.000 2.156 86 L HA -0.095 4.244 4.340 -0.003 0.000 0.208 86 L C 2.366 179.242 176.870 0.011 0.000 1.095 86 L CA 1.025 55.874 54.840 0.014 0.000 0.770 86 L CB -0.664 41.404 42.059 0.015 0.000 0.914 86 L HN -0.088 nan 8.230 nan 0.000 0.439 87 I N -0.184 120.390 120.570 0.007 0.000 2.226 87 I HA -0.309 3.859 4.170 -0.003 0.000 0.245 87 I C 2.491 178.610 176.117 0.002 0.000 1.100 87 I CA 1.372 62.674 61.300 0.003 0.000 1.374 87 I CB -0.267 37.734 38.000 0.001 0.000 1.057 87 I HN 0.223 nan 8.210 nan 0.000 0.413 88 K N 0.844 121.247 120.400 0.005 0.000 2.097 88 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 88 K C 2.169 178.773 176.600 0.007 0.000 1.049 88 K CA 1.469 57.759 56.287 0.005 0.000 0.933 88 K CB -0.267 32.238 32.500 0.008 0.000 0.717 88 K HN 0.306 nan 8.250 nan 0.000 0.442 89 A N 1.449 124.276 122.820 0.011 0.000 2.121 89 A HA -0.069 4.249 4.320 -0.003 0.000 0.218 89 A C 1.968 179.557 177.584 0.008 0.000 1.154 89 A CA 0.872 52.918 52.037 0.015 0.000 0.679 89 A CB -0.531 18.483 19.000 0.022 0.000 0.795 89 A HN 0.175 nan 8.150 nan 0.000 0.458 90 L N -1.343 119.880 121.223 0.001 0.000 2.456 90 L HA -0.094 4.245 4.340 -0.003 0.000 0.224 90 L C 1.663 178.521 176.870 -0.020 0.000 1.148 90 L CA 1.084 55.918 54.840 -0.011 0.000 0.825 90 L CB -0.152 41.900 42.059 -0.012 0.000 0.937 90 L HN 0.329 nan 8.230 nan 0.000 0.450 91 K N -1.069 119.324 120.400 -0.011 0.000 2.399 91 K HA 0.072 4.391 4.320 -0.003 0.000 0.204 91 K C 0.236 176.832 176.600 -0.008 0.000 1.023 91 K CA -0.278 56.000 56.287 -0.014 0.000 1.127 91 K CB 0.331 32.825 32.500 -0.010 0.000 0.856 91 K HN 0.122 nan 8.250 nan 0.000 0.514 92 D N 1.951 122.351 120.400 -0.000 0.000 2.449 92 D HA -0.086 4.552 4.640 -0.003 0.000 0.236 92 D C 0.837 177.141 176.300 0.008 0.000 1.149 92 D CA 0.390 54.397 54.000 0.012 0.000 0.878 92 D CB 1.153 41.968 40.800 0.026 0.000 1.198 92 D HN 0.245 nan 8.370 nan 0.000 0.446 93 E N 1.806 122.016 120.200 0.017 0.000 2.204 93 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 93 E C 0.162 176.778 176.600 0.026 0.000 0.990 93 E CA 0.772 57.182 56.400 0.017 0.000 0.821 93 E CB -0.030 29.685 29.700 0.024 0.000 0.750 93 E HN 0.363 nan 8.360 nan 0.000 0.477 94 D N -0.287 120.141 120.400 0.047 0.000 2.316 94 D HA 0.253 4.891 4.640 -0.003 0.000 0.245 94 D C 1.291 177.624 176.300 0.055 0.000 1.171 94 D CA 0.320 54.366 54.000 0.076 0.000 0.856 94 D CB 1.085 41.953 40.800 0.114 0.000 1.090 94 D HN 0.133 nan 8.370 nan 0.000 0.476 95 G N 2.793 111.613 108.800 0.033 0.000 2.469 95 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.219 95 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.219 95 G C 1.027 175.918 174.900 -0.015 0.000 1.150 95 G CA 0.383 45.454 45.100 -0.048 0.000 0.763 95 G HN 0.680 nan 8.290 nan 0.000 0.561 96 W N 0.105 121.479 121.300 0.124 0.000 2.467 96 W HA 0.096 4.755 4.660 -0.002 0.000 0.275 96 W C 2.563 179.068 176.519 -0.023 0.000 1.239 96 W CA 0.233 57.568 57.345 -0.017 0.000 1.266 96 W CB -0.191 29.135 29.460 -0.223 0.000 1.112 96 W HN 0.014 nan 8.180 nan 0.000 0.576 97 V N 0.763 120.776 119.914 0.165 0.000 2.358 97 V HA -0.275 3.844 4.120 -0.003 0.000 0.246 97 V C 2.312 178.445 176.094 0.065 0.000 1.047 97 V CA 1.741 64.100 62.300 0.100 0.000 1.035 97 V CB -0.717 31.154 31.823 0.080 0.000 0.658 97 V HN 0.160 nan 8.190 nan 0.000 0.452 98 R N -0.232 120.286 120.500 0.030 0.000 2.091 98 R HA -0.204 4.135 4.340 -0.003 0.000 0.238 98 R C 2.403 178.702 176.300 -0.001 0.000 1.136 98 R CA 1.509 57.603 56.100 -0.009 0.000 0.959 98 R CB -0.476 29.785 30.300 -0.065 0.000 0.856 98 R HN 0.490 nan 8.270 nan 0.000 0.437 99 Q N 0.816 120.624 119.800 0.014 0.000 2.084 99 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 99 Q C 1.927 177.984 176.000 0.094 0.000 0.978 99 Q CA 1.841 57.673 55.803 0.048 0.000 0.844 99 Q CB 0.055 28.854 28.738 0.102 0.000 0.898 99 Q HN 0.230 nan 8.270 nan 0.000 0.426 100 S N 0.599 116.366 115.700 0.113 0.000 2.383 100 S HA -0.070 4.398 4.470 -0.003 0.000 0.227 100 S C 1.982 176.622 174.600 0.065 0.000 1.026 100 S CA 0.977 59.232 58.200 0.091 0.000 0.981 100 S CB -0.273 62.975 63.200 0.081 0.000 0.818 100 S HN 0.553 nan 8.310 nan 0.000 0.472 101 A N 1.707 124.558 122.820 0.052 0.000 1.902 101 A HA 0.111 4.430 4.320 -0.003 0.000 0.217 101 A C 2.363 179.971 177.584 0.040 0.000 1.181 101 A CA 1.684 53.744 52.037 0.039 0.000 0.623 101 A CB -1.122 17.894 19.000 0.027 0.000 0.818 101 A HN 0.504 nan 8.150 nan 0.000 0.443 102 A N -0.484 122.361 122.820 0.042 0.000 1.883 102 A HA -0.043 4.275 4.320 -0.003 0.000 0.217 102 A C 2.243 179.878 177.584 0.085 0.000 1.186 102 A CA 1.923 53.990 52.037 0.050 0.000 0.624 102 A CB -1.052 17.974 19.000 0.042 0.000 0.822 102 A HN 0.417 nan 8.150 nan 0.000 0.444 103 V N -0.108 119.868 119.914 0.105 0.000 2.295 103 V HA -0.266 3.852 4.120 -0.003 0.000 0.246 103 V C 3.066 179.227 176.094 0.111 0.000 1.049 103 V CA 2.011 64.397 62.300 0.144 0.000 1.024 103 V CB -1.313 30.579 31.823 0.116 0.000 0.648 103 V HN 0.633 nan 8.190 nan 0.000 0.447 104 A N -0.298 122.566 122.820 0.072 0.000 1.908 104 A HA -0.177 4.142 4.320 -0.003 0.000 0.218 104 A C 2.217 179.825 177.584 0.040 0.000 1.181 104 A CA 1.894 53.961 52.037 0.049 0.000 0.627 104 A CB -0.558 18.463 19.000 0.036 0.000 0.818 104 A HN 0.512 nan 8.150 nan 0.000 0.445 105 L N -0.775 120.470 121.223 0.038 0.000 2.093 105 L HA -0.096 4.243 4.340 -0.003 0.000 0.208 105 L C 2.822 179.702 176.870 0.016 0.000 1.085 105 L CA 0.914 55.767 54.840 0.022 0.000 0.755 105 L CB -0.736 41.333 42.059 0.018 0.000 0.904 105 L HN 0.493 nan 8.230 nan 0.000 0.435 106 G N -0.688 108.132 108.800 0.032 0.000 2.446 106 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.217 106 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.217 106 G C 1.494 176.393 174.900 -0.002 0.000 1.168 106 G CA 0.500 45.602 45.100 0.004 0.000 0.771 106 G HN 0.386 nan 8.290 nan 0.000 0.551 107 Q N -0.293 119.530 119.800 0.037 0.000 2.124 107 Q HA 0.027 4.365 4.340 -0.003 0.000 0.202 107 Q C 2.572 178.575 176.000 0.004 0.000 0.977 107 Q CA 0.969 56.788 55.803 0.028 0.000 0.850 107 Q CB -0.170 28.592 28.738 0.040 0.000 0.901 107 Q HN 0.543 nan 8.270 nan 0.000 0.429 108 I N -0.706 119.867 120.570 0.004 0.000 2.353 108 I HA -0.108 4.060 4.170 -0.003 0.000 0.248 108 I C 1.450 177.561 176.117 -0.010 0.000 1.119 108 I CA 0.943 62.241 61.300 -0.003 0.000 1.417 108 I CB -0.234 37.766 38.000 0.000 0.000 1.078 108 I HN 0.453 nan 8.210 nan 0.000 0.421 109 G N 0.898 109.689 108.800 -0.015 0.000 2.143 109 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.249 109 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.249 109 G C 0.139 175.027 174.900 -0.020 0.000 0.981 109 G CA 0.213 45.298 45.100 -0.024 0.000 0.665 109 G HN 0.406 nan 8.290 nan 0.000 0.528 110 D N 0.462 120.854 120.400 -0.014 0.000 2.343 110 D HA 0.270 4.909 4.640 -0.003 0.000 0.255 110 D C 1.417 177.709 176.300 -0.013 0.000 1.187 110 D CA -0.245 53.749 54.000 -0.011 0.000 0.875 110 D CB 0.512 41.308 40.800 -0.007 0.000 1.136 110 D HN 0.450 nan 8.370 nan 0.000 0.469 111 E N 2.604 122.796 120.200 -0.013 0.000 2.267 111 E HA -0.186 4.162 4.350 -0.003 0.000 0.197 111 E C 1.630 178.223 176.600 -0.011 0.000 0.998 111 E CA 0.622 57.014 56.400 -0.014 0.000 0.830 111 E CB 0.277 29.969 29.700 -0.013 0.000 0.751 111 E HN 0.429 nan 8.360 nan 0.000 0.491 112 R N -0.024 120.470 120.500 -0.009 0.000 2.200 112 R HA -0.111 4.227 4.340 -0.003 0.000 0.234 112 R C 2.028 178.324 176.300 -0.007 0.000 1.127 112 R CA 0.971 57.067 56.100 -0.007 0.000 0.989 112 R CB -0.103 30.194 30.300 -0.005 0.000 0.869 112 R HN 0.068 nan 8.270 nan 0.000 0.459 113 A N 0.281 123.097 122.820 -0.007 0.000 2.208 113 A HA 0.027 4.345 4.320 -0.003 0.000 0.209 113 A C 2.099 179.678 177.584 -0.009 0.000 1.161 113 A CA 0.340 52.373 52.037 -0.006 0.000 0.782 113 A CB 0.051 19.049 19.000 -0.004 0.000 0.816 113 A HN 0.065 nan 8.150 nan 0.000 0.477 114 V N 0.378 120.285 119.914 -0.012 0.000 2.261 114 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 114 V C 2.547 178.633 176.094 -0.012 0.000 1.047 114 V CA 2.188 64.480 62.300 -0.014 0.000 1.015 114 V CB -0.595 31.218 31.823 -0.016 0.000 0.642 114 V HN 0.540 nan 8.190 nan 0.000 0.446 115 E N -0.264 119.929 120.200 -0.011 0.000 2.051 115 E HA -0.170 4.178 4.350 -0.003 0.000 0.192 115 E C 0.281 176.874 176.600 -0.011 0.000 0.991 115 E CA 1.746 58.140 56.400 -0.011 0.000 0.799 115 E CB -1.758 27.936 29.700 -0.010 0.000 0.748 115 E HN 0.517 nan 8.360 nan 0.000 0.449 116 P HA -0.101 nan 4.420 nan 0.000 0.217 116 P C 1.704 178.996 177.300 -0.012 0.000 1.150 116 P CA 0.961 64.054 63.100 -0.011 0.000 0.832 116 P CB -0.099 31.596 31.700 -0.008 0.000 0.787 117 L N -1.460 119.758 121.223 -0.009 0.000 2.093 117 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 117 L C 2.386 179.251 176.870 -0.009 0.000 1.085 117 L CA 1.187 56.023 54.840 -0.007 0.000 0.755 117 L CB -0.701 41.357 42.059 -0.003 0.000 0.904 117 L HN -0.082 nan 8.230 nan 0.000 0.435 118 I N -0.242 120.321 120.570 -0.011 0.000 2.286 118 I HA -0.311 3.857 4.170 -0.003 0.000 0.248 118 I C 2.469 178.577 176.117 -0.015 0.000 1.115 118 I CA 1.380 62.673 61.300 -0.011 0.000 1.392 118 I CB -0.232 37.761 38.000 -0.012 0.000 1.065 118 I HN 0.205 nan 8.210 nan 0.000 0.418 119 K N 0.788 121.178 120.400 -0.017 0.000 2.097 119 K HA -0.124 4.195 4.320 -0.003 0.000 0.206 119 K C 2.166 178.748 176.600 -0.031 0.000 1.049 119 K CA 1.471 57.744 56.287 -0.022 0.000 0.933 119 K CB -0.260 32.227 32.500 -0.021 0.000 0.717 119 K HN 0.306 nan 8.250 nan 0.000 0.442 120 A N 1.215 124.016 122.820 -0.032 0.000 2.121 120 A HA -0.062 4.256 4.320 -0.003 0.000 0.218 120 A C 1.922 179.476 177.584 -0.049 0.000 1.154 120 A CA 0.845 52.854 52.037 -0.047 0.000 0.679 120 A CB -0.490 18.485 19.000 -0.042 0.000 0.795 120 A HN 0.187 nan 8.150 nan 0.000 0.458 121 L N -1.415 119.791 121.223 -0.028 0.000 2.450 121 L HA -0.125 4.213 4.340 -0.003 0.000 0.224 121 L C 1.488 178.342 176.870 -0.027 0.000 1.149 121 L CA 1.193 56.023 54.840 -0.018 0.000 0.816 121 L CB -0.113 41.944 42.059 -0.003 0.000 0.932 121 L HN 0.320 nan 8.230 nan 0.000 0.449 122 K N -1.125 119.252 120.400 -0.039 0.000 2.414 122 K HA 0.093 4.411 4.320 -0.003 0.000 0.204 122 K C -0.016 176.545 176.600 -0.065 0.000 1.026 122 K CA -0.263 55.999 56.287 -0.042 0.000 1.108 122 K CB 0.277 32.758 32.500 -0.032 0.000 0.855 122 K HN 0.057 nan 8.250 nan 0.000 0.517 123 D N 2.023 122.368 120.400 -0.093 0.000 2.449 123 D HA -0.103 4.536 4.640 -0.003 0.000 0.236 123 D C 1.286 177.493 176.300 -0.155 0.000 1.149 123 D CA 0.275 54.193 54.000 -0.137 0.000 0.878 123 D CB 0.858 41.540 40.800 -0.196 0.000 1.198 123 D HN 0.292 nan 8.370 nan 0.000 0.446 124 E N 1.510 121.614 120.200 -0.161 0.000 2.204 124 E HA -0.176 4.172 4.350 -0.003 0.000 0.195 124 E C -0.359 176.109 176.600 -0.219 0.000 0.990 124 E CA 0.684 56.996 56.400 -0.147 0.000 0.821 124 E CB 0.030 29.660 29.700 -0.116 0.000 0.750 124 E HN 0.385 nan 8.360 nan 0.000 0.477 125 D N 1.024 121.173 120.400 -0.420 0.000 2.232 125 D HA 0.008 4.647 4.640 -0.003 0.000 0.242 125 D C 1.010 176.823 176.300 -0.812 0.000 1.093 125 D CA -0.541 52.978 54.000 -0.800 0.000 0.845 125 D CB 0.388 40.287 40.800 -1.501 0.000 1.124 125 D HN 0.302 nan 8.370 nan 0.000 0.467 126 W N 3.451 124.451 121.300 -0.499 0.000 2.342 126 W HA -0.237 4.422 4.660 -0.003 0.000 0.297 126 W C 1.250 177.646 176.519 -0.204 0.000 1.213 126 W CA 0.478 57.675 57.345 -0.247 0.000 1.251 126 W CB -1.212 28.194 29.460 -0.090 0.000 1.136 126 W HN 0.370 nan 8.180 nan 0.000 0.526 127 F N 0.777 120.098 119.950 -1.050 0.000 2.325 127 F HA 0.024 4.550 4.527 -0.002 0.000 0.299 127 F C 2.117 177.615 175.800 -0.504 0.000 1.090 127 F CA 0.840 58.279 58.000 -0.935 0.000 1.392 127 F CB -1.584 36.447 39.000 -1.616 0.000 1.053 127 F HN -0.248 nan 8.300 nan 0.000 0.521 128 V N 1.412 120.873 119.914 -0.755 0.000 2.379 128 V HA -0.197 3.921 4.120 -0.003 0.000 0.245 128 V C 2.600 178.582 176.094 -0.186 0.000 1.044 128 V CA 1.852 63.919 62.300 -0.389 0.000 1.036 128 V CB -0.711 30.834 31.823 -0.464 0.000 0.664 128 V HN 0.295 nan 8.190 nan 0.000 0.453 129 R N -0.107 120.285 120.500 -0.179 0.000 2.091 129 R HA -0.112 4.227 4.340 -0.003 0.000 0.238 129 R C 2.255 178.584 176.300 0.048 0.000 1.136 129 R CA 1.686 57.760 56.100 -0.043 0.000 0.959 129 R CB -0.539 29.751 30.300 -0.017 0.000 0.856 129 R HN 0.429 nan 8.270 nan 0.000 0.437 130 I N 0.853 121.485 120.570 0.103 0.000 2.226 130 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 130 I C 2.660 178.871 176.117 0.156 0.000 1.100 130 I CA 1.373 62.778 61.300 0.176 0.000 1.374 130 I CB -0.407 37.753 38.000 0.267 0.000 1.057 130 I HN 0.191 nan 8.210 nan 0.000 0.413 131 A N 0.580 123.466 122.820 0.109 0.000 1.930 131 A HA -0.115 4.204 4.320 -0.003 0.000 0.217 131 A C 2.536 180.212 177.584 0.153 0.000 1.175 131 A CA 1.678 53.797 52.037 0.137 0.000 0.627 131 A CB -0.772 18.279 19.000 0.085 0.000 0.815 131 A HN 0.426 nan 8.150 nan 0.000 0.443 132 A N 0.028 122.896 122.820 0.081 0.000 1.877 132 A HA 0.139 4.457 4.320 -0.003 0.000 0.216 132 A C 2.524 180.155 177.584 0.077 0.000 1.186 132 A CA 2.174 54.246 52.037 0.058 0.000 0.620 132 A CB -1.086 17.923 19.000 0.015 0.000 0.822 132 A HN 1.041 nan 8.150 nan 0.000 0.443 133 A N -1.057 121.823 122.820 0.101 0.000 1.865 133 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 133 A C 2.083 179.743 177.584 0.127 0.000 1.191 133 A CA 1.739 53.838 52.037 0.104 0.000 0.623 133 A CB -0.835 18.241 19.000 0.127 0.000 0.826 133 A HN 0.714 nan 8.150 nan 0.000 0.444 134 F N 1.030 121.004 119.950 0.039 0.000 2.095 134 F HA -0.134 4.391 4.527 -0.003 0.000 0.298 134 F C 2.529 178.345 175.800 0.025 0.000 1.104 134 F CA 1.414 59.436 58.000 0.036 0.000 1.232 134 F CB -0.498 38.527 39.000 0.042 0.000 0.987 134 F HN 0.246 nan 8.300 nan 0.000 0.475 135 A N 0.428 123.278 122.820 0.050 0.000 1.933 135 A HA -0.131 4.188 4.320 -0.003 0.000 0.218 135 A C 2.293 179.815 177.584 -0.103 0.000 1.175 135 A CA 1.760 53.765 52.037 -0.053 0.000 0.628 135 A CB -1.174 17.857 19.000 0.052 0.000 0.814 135 A HN 0.508 nan 8.150 nan 0.000 0.444 136 L N -0.774 120.416 121.223 -0.056 0.000 2.093 136 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 136 L C 2.817 179.632 176.870 -0.091 0.000 1.085 136 L CA 0.977 55.783 54.840 -0.056 0.000 0.755 136 L CB -0.718 41.327 42.059 -0.024 0.000 0.904 136 L HN 0.490 nan 8.230 nan 0.000 0.435 137 G N -0.510 108.213 108.800 -0.127 0.000 2.418 137 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.217 137 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.217 137 G C 1.451 176.228 174.900 -0.204 0.000 1.158 137 G CA 0.541 45.550 45.100 -0.152 0.000 0.771 137 G HN 0.393 nan 8.290 nan 0.000 0.545 138 E N -0.112 119.895 120.200 -0.322 0.000 2.072 138 E HA -0.016 4.332 4.350 -0.003 0.000 0.191 138 E C 2.530 179.040 176.600 -0.150 0.000 0.985 138 E CA 0.435 56.663 56.400 -0.286 0.000 0.801 138 E CB -0.105 29.368 29.700 -0.378 0.000 0.750 138 E HN 0.479 nan 8.360 nan 0.000 0.452 139 I N -0.015 120.483 120.570 -0.120 0.000 2.315 139 I HA -0.131 4.038 4.170 -0.003 0.000 0.248 139 I C 1.677 177.758 176.117 -0.059 0.000 1.117 139 I CA 1.037 62.294 61.300 -0.072 0.000 1.404 139 I CB -0.266 37.701 38.000 -0.055 0.000 1.071 139 I HN 0.299 nan 8.210 nan 0.000 0.419 140 G N 1.087 109.849 108.800 -0.064 0.000 2.136 140 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.242 140 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.242 140 G C 0.036 174.915 174.900 -0.036 0.000 0.989 140 G CA 0.206 45.277 45.100 -0.048 0.000 0.682 140 G HN 0.401 nan 8.290 nan 0.000 0.522 141 D N 0.403 120.782 120.400 -0.036 0.000 2.295 141 D HA 0.324 4.962 4.640 -0.003 0.000 0.248 141 D C 1.428 177.710 176.300 -0.029 0.000 1.154 141 D CA -0.407 53.575 54.000 -0.028 0.000 0.857 141 D CB 0.529 41.314 40.800 -0.026 0.000 1.117 141 D HN 0.412 nan 8.370 nan 0.000 0.468 142 E N 2.396 122.579 120.200 -0.027 0.000 2.331 142 E HA -0.253 4.096 4.350 -0.003 0.000 0.199 142 E C 1.594 178.176 176.600 -0.030 0.000 1.008 142 E CA 0.428 56.810 56.400 -0.031 0.000 0.843 142 E CB 0.234 29.918 29.700 -0.026 0.000 0.761 142 E HN 0.302 nan 8.360 nan 0.000 0.507 143 R N 1.312 121.797 120.500 -0.025 0.000 2.139 143 R HA -0.152 4.186 4.340 -0.003 0.000 0.243 143 R C 1.694 177.979 176.300 -0.024 0.000 1.145 143 R CA 1.697 57.784 56.100 -0.022 0.000 0.976 143 R CB -0.461 29.827 30.300 -0.019 0.000 0.866 143 R HN 0.098 nan 8.270 nan 0.000 0.449 144 A N -0.398 122.406 122.820 -0.027 0.000 2.238 144 A HA 0.155 4.474 4.320 -0.003 0.000 0.208 144 A C 1.964 179.529 177.584 -0.030 0.000 1.177 144 A CA 0.559 52.580 52.037 -0.026 0.000 0.804 144 A CB -0.190 18.795 19.000 -0.025 0.000 0.823 144 A HN 0.174 nan 8.150 nan 0.000 0.482 145 V N 0.214 120.105 119.914 -0.039 0.000 2.255 145 V HA -0.235 3.883 4.120 -0.003 0.000 0.247 145 V C 2.586 178.654 176.094 -0.042 0.000 1.051 145 V CA 2.250 64.519 62.300 -0.051 0.000 1.018 145 V CB -0.525 31.260 31.823 -0.064 0.000 0.641 145 V HN 0.530 nan 8.190 nan 0.000 0.445 146 E N -0.482 119.698 120.200 -0.033 0.000 2.077 146 E HA -0.144 4.205 4.350 -0.003 0.000 0.193 146 E C 0.307 176.896 176.600 -0.017 0.000 0.989 146 E CA 1.652 58.036 56.400 -0.026 0.000 0.800 146 E CB -1.756 27.931 29.700 -0.022 0.000 0.746 146 E HN 0.509 nan 8.360 nan 0.000 0.452 147 P HA -0.111 nan 4.420 nan 0.000 0.215 147 P C 1.706 179.005 177.300 -0.000 0.000 1.153 147 P CA 1.020 64.115 63.100 -0.008 0.000 0.853 147 P CB -0.110 31.585 31.700 -0.009 0.000 0.788 148 L N -1.380 119.841 121.223 -0.004 0.000 2.093 148 L HA -0.135 4.203 4.340 -0.003 0.000 0.208 148 L C 2.382 179.259 176.870 0.012 0.000 1.085 148 L CA 1.028 55.873 54.840 0.008 0.000 0.755 148 L CB -0.802 41.256 42.059 -0.003 0.000 0.904 148 L HN -0.071 nan 8.230 nan 0.000 0.435 149 I N 0.409 120.974 120.570 -0.008 0.000 2.163 149 I HA -0.305 3.863 4.170 -0.003 0.000 0.243 149 I C 2.466 178.592 176.117 0.015 0.000 1.085 149 I CA 1.711 63.007 61.300 -0.007 0.000 1.347 149 I CB -0.900 37.084 38.000 -0.027 0.000 1.044 149 I HN 0.334 nan 8.210 nan 0.000 0.408 150 K N 0.903 121.309 120.400 0.011 0.000 2.097 150 K HA -0.109 4.209 4.320 -0.003 0.000 0.206 150 K C 2.041 178.660 176.600 0.031 0.000 1.049 150 K CA 1.483 57.780 56.287 0.017 0.000 0.933 150 K CB -0.249 32.256 32.500 0.007 0.000 0.717 150 K HN 0.289 nan 8.250 nan 0.000 0.442 151 A N 1.390 124.232 122.820 0.037 0.000 2.172 151 A HA -0.056 4.262 4.320 -0.003 0.000 0.216 151 A C 1.906 179.539 177.584 0.081 0.000 1.154 151 A CA 0.843 52.910 52.037 0.050 0.000 0.701 151 A CB -0.580 18.451 19.000 0.052 0.000 0.789 151 A HN 0.177 nan 8.150 nan 0.000 0.465 152 L N -1.147 120.140 121.223 0.108 0.000 2.456 152 L HA -0.056 4.282 4.340 -0.003 0.000 0.224 152 L C 1.437 178.406 176.870 0.165 0.000 1.148 152 L CA 0.690 55.649 54.840 0.199 0.000 0.825 152 L CB -0.190 41.986 42.059 0.196 0.000 0.937 152 L HN 0.139 nan 8.230 nan 0.000 0.450 153 K N -0.426 120.026 120.400 0.087 0.000 2.397 153 K HA 0.127 4.445 4.320 -0.003 0.000 0.202 153 K C 0.117 176.729 176.600 0.020 0.000 1.022 153 K CA -0.045 56.275 56.287 0.054 0.000 1.141 153 K CB -0.157 32.366 32.500 0.039 0.000 0.857 153 K HN 0.205 nan 8.250 nan 0.000 0.514 154 D N 2.109 122.518 120.400 0.015 0.000 2.423 154 D HA -0.082 4.556 4.640 -0.003 0.000 0.238 154 D C 1.047 177.326 176.300 -0.034 0.000 1.142 154 D CA 0.336 54.334 54.000 -0.004 0.000 0.884 154 D CB 1.162 41.969 40.800 0.011 0.000 1.199 154 D HN 0.302 nan 8.370 nan 0.000 0.438 155 E N 1.967 122.145 120.200 -0.037 0.000 2.204 155 E HA -0.164 4.184 4.350 -0.003 0.000 0.195 155 E C 0.334 176.873 176.600 -0.102 0.000 0.990 155 E CA 0.542 56.905 56.400 -0.062 0.000 0.821 155 E CB 0.170 29.838 29.700 -0.054 0.000 0.750 155 E HN 0.302 nan 8.360 nan 0.000 0.477 156 D N 0.285 120.630 120.400 -0.091 0.000 2.280 156 D HA 0.088 4.726 4.640 -0.003 0.000 0.243 156 D C 0.841 177.057 176.300 -0.140 0.000 1.129 156 D CA 0.029 53.941 54.000 -0.148 0.000 0.848 156 D CB 1.566 42.317 40.800 -0.082 0.000 1.107 156 D HN 0.153 nan 8.370 nan 0.000 0.471 157 G N 3.193 111.863 108.800 -0.218 0.000 2.443 157 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.219 157 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.219 157 G C 1.029 175.932 174.900 0.005 0.000 1.131 157 G CA 0.239 45.222 45.100 -0.195 0.000 0.775 157 G HN 0.554 nan 8.290 nan 0.000 0.547 158 W N 0.466 121.693 121.300 -0.123 0.000 2.418 158 W HA 0.100 4.759 4.660 -0.002 0.000 0.292 158 W C 2.468 179.002 176.519 0.025 0.000 1.213 158 W CA 0.009 57.334 57.345 -0.033 0.000 1.283 158 W CB -1.102 28.366 29.460 0.014 0.000 1.119 158 W HN 0.040 nan 8.180 nan 0.000 0.542 159 V N 0.953 121.023 119.914 0.259 0.000 2.343 159 V HA -0.300 3.818 4.120 -0.003 0.000 0.247 159 V C 2.454 178.622 176.094 0.122 0.000 1.051 159 V CA 1.904 64.317 62.300 0.188 0.000 1.036 159 V CB -0.804 31.103 31.823 0.141 0.000 0.654 159 V HN 0.096 nan 8.190 nan 0.000 0.451 160 R N -0.282 120.237 120.500 0.031 0.000 2.096 160 R HA -0.271 4.067 4.340 -0.003 0.000 0.240 160 R C 2.431 178.818 176.300 0.145 0.000 1.139 160 R CA 2.050 58.144 56.100 -0.009 0.000 0.952 160 R CB -0.437 29.613 30.300 -0.417 0.000 0.854 160 R HN 0.425 nan 8.270 nan 0.000 0.436 161 Q N 0.695 120.551 119.800 0.093 0.000 2.124 161 Q HA -0.130 4.208 4.340 -0.003 0.000 0.202 161 Q C 2.059 178.192 176.000 0.222 0.000 0.977 161 Q CA 2.251 58.198 55.803 0.241 0.000 0.850 161 Q CB -0.113 28.728 28.738 0.172 0.000 0.901 161 Q HN 0.383 nan 8.270 nan 0.000 0.429 162 S N -0.765 115.047 115.700 0.187 0.000 2.383 162 S HA -0.049 4.420 4.470 -0.003 0.000 0.227 162 S C 2.075 176.781 174.600 0.176 0.000 1.026 162 S CA 0.933 59.245 58.200 0.188 0.000 0.981 162 S CB -0.599 62.719 63.200 0.196 0.000 0.818 162 S HN 0.429 nan 8.310 nan 0.000 0.472 163 A N 2.175 125.094 122.820 0.165 0.000 1.898 163 A HA 0.335 4.653 4.320 -0.003 0.000 0.216 163 A C 2.557 180.216 177.584 0.125 0.000 1.181 163 A CA 1.687 53.802 52.037 0.131 0.000 0.620 163 A CB -1.500 17.573 19.000 0.122 0.000 0.819 163 A HN 0.869 nan 8.150 nan 0.000 0.442 164 A N 0.228 123.160 122.820 0.186 0.000 1.877 164 A HA -0.204 4.114 4.320 -0.003 0.000 0.216 164 A C 1.769 179.424 177.584 0.118 0.000 1.186 164 A CA 1.958 54.082 52.037 0.146 0.000 0.620 164 A CB -0.632 18.494 19.000 0.210 0.000 0.822 164 A HN 0.457 nan 8.150 nan 0.000 0.443 165 D N 0.066 120.554 120.400 0.147 0.000 2.117 165 D HA -0.050 4.589 4.640 -0.003 0.000 0.197 165 D C 2.220 178.579 176.300 0.098 0.000 0.987 165 D CA 1.519 55.600 54.000 0.135 0.000 0.829 165 D CB -0.476 40.418 40.800 0.158 0.000 0.961 165 D HN 0.431 nan 8.370 nan 0.000 0.460 166 A N 0.642 123.512 122.820 0.083 0.000 1.902 166 A HA -0.123 4.196 4.320 -0.003 0.000 0.217 166 A C 2.387 179.971 177.584 0.000 0.000 1.181 166 A CA 0.889 52.943 52.037 0.028 0.000 0.623 166 A CB -0.802 18.215 19.000 0.029 0.000 0.818 166 A HN 0.200 nan 8.150 nan 0.000 0.443 167 L N -0.603 120.615 121.223 -0.009 0.000 2.042 167 L HA -0.167 4.172 4.340 -0.003 0.000 0.210 167 L C 2.829 179.661 176.870 -0.064 0.000 1.076 167 L CA 1.241 56.035 54.840 -0.078 0.000 0.749 167 L CB -0.762 41.214 42.059 -0.138 0.000 0.893 167 L HN 0.490 nan 8.230 nan 0.000 0.432 168 G N -0.879 107.945 108.800 0.040 0.000 2.422 168 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.218 168 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.218 168 G C 1.473 176.449 174.900 0.127 0.000 1.146 168 G CA 0.349 45.553 45.100 0.172 0.000 0.769 168 G HN 0.276 nan 8.290 nan 0.000 0.547 169 E N 0.350 120.590 120.200 0.067 0.000 2.106 169 E HA -0.040 4.308 4.350 -0.003 0.000 0.192 169 E C 2.565 179.173 176.600 0.015 0.000 0.984 169 E CA 0.484 56.904 56.400 0.033 0.000 0.806 169 E CB -0.094 29.595 29.700 -0.018 0.000 0.750 169 E HN 0.528 nan 8.360 nan 0.000 0.458 170 I N 0.332 120.900 120.570 -0.004 0.000 2.277 170 I HA -0.086 4.082 4.170 -0.003 0.000 0.243 170 I C 1.606 177.724 176.117 0.002 0.000 1.094 170 I CA 0.770 62.060 61.300 -0.017 0.000 1.393 170 I CB -0.627 37.348 38.000 -0.041 0.000 1.078 170 I HN 0.118 nan 8.210 nan 0.000 0.417 171 G N 0.488 109.293 108.800 0.009 0.000 2.591 171 G HA2 0.016 3.974 3.960 -0.003 0.000 0.278 171 G HA3 0.016 3.974 3.960 -0.003 0.000 0.278 171 G C 0.377 175.292 174.900 0.025 0.000 1.293 171 G CA -0.191 44.943 45.100 0.058 0.000 0.930 171 G HN 1.221 nan 8.290 nan 0.000 0.562 172 G N -2.084 106.750 108.800 0.058 0.000 2.712 172 G HA2 0.210 4.168 3.960 -0.003 0.000 0.683 172 G HA3 0.210 4.168 3.960 -0.003 0.000 0.683 172 G C 0.576 175.492 174.900 0.025 0.000 1.320 172 G CA 0.902 46.021 45.100 0.033 0.000 0.847 172 G HN 1.760 nan 8.290 nan 0.000 0.553 173 E N -0.335 119.875 120.200 0.016 0.000 2.110 173 E HA -0.148 4.201 4.350 -0.003 0.000 0.193 173 E C 2.430 179.024 176.600 -0.010 0.000 0.988 173 E CA 1.419 57.826 56.400 0.012 0.000 0.804 173 E CB -0.020 29.686 29.700 0.009 0.000 0.745 173 E HN 0.516 nan 8.360 nan 0.000 0.458 174 R N -0.145 120.340 120.500 -0.024 0.000 2.092 174 R HA -0.083 4.256 4.340 -0.003 0.000 0.231 174 R C 2.239 178.494 176.300 -0.075 0.000 1.119 174 R CA 1.173 57.248 56.100 -0.041 0.000 0.970 174 R CB -0.057 30.220 30.300 -0.038 0.000 0.864 174 R HN 0.076 nan 8.270 nan 0.000 0.440 175 V N 0.796 120.646 119.914 -0.106 0.000 2.343 175 V HA -0.234 3.885 4.120 -0.003 0.000 0.247 175 V C 2.471 178.417 176.094 -0.246 0.000 1.051 175 V CA 2.119 64.290 62.300 -0.215 0.000 1.036 175 V CB -0.570 31.072 31.823 -0.301 0.000 0.654 175 V HN 0.375 nan 8.190 nan 0.000 0.451 176 R N 0.011 120.440 120.500 -0.118 0.000 2.081 176 R HA -0.162 4.176 4.340 -0.003 0.000 0.235 176 R C 2.311 178.593 176.300 -0.030 0.000 1.131 176 R CA 1.645 57.736 56.100 -0.014 0.000 0.960 176 R CB -0.470 29.887 30.300 0.096 0.000 0.856 176 R HN 0.507 nan 8.270 nan 0.000 0.436 177 A N 0.434 123.234 122.820 -0.035 0.000 1.902 177 A HA -0.104 4.215 4.320 -0.003 0.000 0.217 177 A C 2.308 179.865 177.584 -0.045 0.000 1.181 177 A CA 1.667 53.687 52.037 -0.028 0.000 0.623 177 A CB -0.744 18.242 19.000 -0.023 0.000 0.818 177 A HN 0.520 nan 8.150 nan 0.000 0.443 178 A N -0.914 121.861 122.820 -0.074 0.000 1.898 178 A HA -0.085 4.233 4.320 -0.003 0.000 0.216 178 A C 2.141 179.671 177.584 -0.091 0.000 1.181 178 A CA 1.876 53.864 52.037 -0.081 0.000 0.620 178 A CB -0.452 18.488 19.000 -0.101 0.000 0.819 178 A HN 0.420 nan 8.150 nan 0.000 0.442 179 M N -0.212 119.310 119.600 -0.130 0.000 2.175 179 M HA -0.116 4.363 4.480 -0.003 0.000 0.264 179 M C 1.824 178.102 176.300 -0.037 0.000 1.063 179 M CA 1.327 56.561 55.300 -0.111 0.000 1.119 179 M CB -1.498 31.004 32.600 -0.163 0.000 1.377 179 M HN 0.536 nan 8.290 nan 0.000 0.415 180 E N 0.175 120.363 120.200 -0.019 0.000 2.077 180 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 180 E C 2.050 178.645 176.600 -0.009 0.000 0.989 180 E CA 1.156 57.556 56.400 -0.001 0.000 0.800 180 E CB -0.044 29.660 29.700 0.006 0.000 0.746 180 E HN 0.333 nan 8.360 nan 0.000 0.452 181 K N 0.804 121.193 120.400 -0.018 0.000 2.032 181 K HA -0.116 4.202 4.320 -0.003 0.000 0.209 181 K C 2.011 178.601 176.600 -0.016 0.000 1.048 181 K CA 0.943 57.220 56.287 -0.016 0.000 0.927 181 K CB -0.238 32.250 32.500 -0.020 0.000 0.712 181 K HN 0.066 nan 8.250 nan 0.000 0.441 182 L N -0.171 121.037 121.223 -0.024 0.000 2.083 182 L HA -0.179 4.159 4.340 -0.003 0.000 0.209 182 L C 2.336 179.196 176.870 -0.016 0.000 1.083 182 L CA 1.210 56.037 54.840 -0.023 0.000 0.752 182 L CB -0.531 41.505 42.059 -0.037 0.000 0.899 182 L HN 0.229 nan 8.230 nan 0.000 0.433 183 A N -0.018 122.795 122.820 -0.012 0.000 1.933 183 A HA -0.219 4.099 4.320 -0.003 0.000 0.218 183 A C 2.119 179.702 177.584 -0.001 0.000 1.175 183 A CA 1.719 53.754 52.037 -0.003 0.000 0.628 183 A CB -0.329 18.676 19.000 0.008 0.000 0.814 183 A HN 0.486 nan 8.150 nan 0.000 0.444 184 E N -1.080 119.119 120.200 -0.002 0.000 2.051 184 E HA -0.079 4.270 4.350 -0.003 0.000 0.189 184 E C 1.735 178.334 176.600 -0.001 0.000 0.979 184 E CA 1.611 58.010 56.400 -0.000 0.000 0.803 184 E CB -0.092 29.607 29.700 -0.001 0.000 0.761 184 E HN 0.763 nan 8.360 nan 0.000 0.451 185 T N -2.593 111.960 114.554 -0.002 0.000 3.058 185 T HA 0.269 4.618 4.350 -0.003 0.000 0.278 185 T C 0.788 175.489 174.700 0.000 0.000 0.974 185 T CA -0.106 61.993 62.100 -0.001 0.000 0.893 185 T CB 0.605 69.472 68.868 -0.001 0.000 1.138 185 T HN 0.122 nan 8.240 nan 0.000 0.529 186 G N 1.803 110.602 108.800 -0.002 0.000 2.634 186 G HA2 0.497 4.456 3.960 -0.003 0.000 0.255 186 G HA3 0.497 4.456 3.960 -0.003 0.000 0.255 186 G C -0.119 174.785 174.900 0.006 0.000 1.205 186 G CA 0.255 45.355 45.100 0.001 0.000 0.884 186 G HN 0.684 nan 8.290 nan 0.000 0.549 187 T N -3.448 111.116 114.554 0.015 0.000 2.841 187 T HA 0.725 5.073 4.350 -0.003 0.000 0.296 187 T C 0.786 175.510 174.700 0.040 0.000 1.166 187 T CA 0.614 62.728 62.100 0.023 0.000 1.007 187 T CB 1.373 70.255 68.868 0.023 0.000 1.253 187 T HN 2.393 nan 8.240 nan 0.000 0.511 188 G N 1.067 109.896 108.800 0.048 0.000 2.582 188 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.288 188 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.288 188 G C 0.438 175.406 174.900 0.114 0.000 1.247 188 G CA 0.754 45.906 45.100 0.086 0.000 0.972 188 G HN 1.309 nan 8.290 nan 0.000 0.557 189 F N 2.259 122.220 119.950 0.018 0.000 2.126 189 F HA 0.089 4.614 4.527 -0.003 0.000 0.299 189 F C 2.962 178.777 175.800 0.025 0.000 1.096 189 F CA 2.980 60.995 58.000 0.025 0.000 1.255 189 F CB -0.738 38.279 39.000 0.028 0.000 0.997 189 F HN 0.729 nan 8.300 nan 0.000 0.479 190 A N 0.504 123.356 122.820 0.054 0.000 1.908 190 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 190 A C 2.399 179.921 177.584 -0.104 0.000 1.181 190 A CA 1.829 53.840 52.037 -0.044 0.000 0.627 190 A CB -0.925 18.099 19.000 0.039 0.000 0.818 190 A HN 0.497 nan 8.150 nan 0.000 0.445 191 R N -0.027 120.438 120.500 -0.058 0.000 2.073 191 R HA -0.162 4.176 4.340 -0.003 0.000 0.234 191 R C 2.087 178.335 176.300 -0.086 0.000 1.134 191 R CA 1.922 57.990 56.100 -0.052 0.000 0.952 191 R CB -0.272 30.017 30.300 -0.019 0.000 0.850 191 R HN 0.533 nan 8.270 nan 0.000 0.433 192 K N -0.149 120.173 120.400 -0.130 0.000 2.057 192 K HA -0.107 4.212 4.320 -0.003 0.000 0.207 192 K C 2.051 178.535 176.600 -0.193 0.000 1.049 192 K CA 1.612 57.812 56.287 -0.146 0.000 0.931 192 K CB -0.107 32.299 32.500 -0.158 0.000 0.714 192 K HN 0.045 nan 8.250 nan 0.000 0.440 193 V N 1.445 121.152 119.914 -0.345 0.000 2.287 193 V HA -0.290 3.828 4.120 -0.003 0.000 0.248 193 V C 2.377 178.420 176.094 -0.086 0.000 1.053 193 V CA 2.160 64.294 62.300 -0.278 0.000 1.027 193 V CB -0.706 30.889 31.823 -0.381 0.000 0.646 193 V HN 0.390 nan 8.190 nan 0.000 0.447 194 A N -0.448 122.323 122.820 -0.081 0.000 1.873 194 A HA -0.132 4.187 4.320 -0.003 0.000 0.215 194 A C 2.377 179.991 177.584 0.049 0.000 1.186 194 A CA 1.962 53.988 52.037 -0.018 0.000 0.616 194 A CB -0.648 18.327 19.000 -0.041 0.000 0.823 194 A HN 0.324 nan 8.150 nan 0.000 0.442 195 V N 1.322 121.244 119.914 0.014 0.000 2.307 195 V HA -0.270 3.849 4.120 -0.003 0.000 0.245 195 V C 2.525 178.648 176.094 0.048 0.000 1.045 195 V CA 2.111 64.428 62.300 0.028 0.000 1.024 195 V CB -1.006 30.820 31.823 0.005 0.000 0.651 195 V HN 0.779 nan 8.190 nan 0.000 0.449 196 N N -0.497 118.225 118.700 0.037 0.000 2.104 196 N HA -0.270 4.468 4.740 -0.003 0.000 0.190 196 N C 2.057 177.630 175.510 0.106 0.000 1.024 196 N CA 2.068 55.148 53.050 0.048 0.000 0.853 196 N CB -0.229 38.276 38.487 0.029 0.000 1.008 196 N HN 0.586 nan 8.380 nan 0.000 0.424 197 Y N 1.602 121.924 120.300 0.037 0.000 2.097 197 Y HA -0.153 4.395 4.550 -0.003 0.000 0.282 197 Y C 2.397 178.392 175.900 0.157 0.000 1.152 197 Y CA 1.653 59.814 58.100 0.102 0.000 1.136 197 Y CB -0.395 38.039 38.460 -0.043 0.000 0.975 197 Y HN 0.047 nan 8.280 nan 0.000 0.498 198 L N -0.130 121.232 121.223 0.231 0.000 2.093 198 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 198 L C 2.288 179.186 176.870 0.046 0.000 1.085 198 L CA 1.520 56.446 54.840 0.144 0.000 0.755 198 L CB -0.525 41.611 42.059 0.129 0.000 0.904 198 L HN 0.270 nan 8.230 nan 0.000 0.435 199 E N -0.407 119.811 120.200 0.030 0.000 2.204 199 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 199 E C 1.870 178.438 176.600 -0.052 0.000 0.989 199 E CA 1.704 58.100 56.400 -0.006 0.000 0.824 199 E CB 0.015 29.713 29.700 -0.003 0.000 0.756 199 E HN 0.586 nan 8.360 nan 0.000 0.477 200 T N -2.556 111.946 114.554 -0.087 0.000 3.069 200 T HA 0.072 4.420 4.350 -0.003 0.000 0.252 200 T C 0.180 174.610 174.700 -0.451 0.000 1.053 200 T CA -0.161 61.802 62.100 -0.227 0.000 0.964 200 T CB 0.014 68.737 68.868 -0.241 0.000 1.005 200 T HN -0.016 nan 8.240 nan 0.000 0.532 201 H N 1.185 120.084 119.070 -0.286 0.000 2.529 201 H HA 0.619 5.173 4.556 -0.003 0.000 0.348 201 H C -0.198 175.040 175.328 -0.151 0.000 1.079 201 H CA -0.878 54.987 56.048 -0.304 0.000 1.198 201 H CB 1.241 30.617 29.762 -0.644 0.000 1.521 201 H HN 0.105 nan 8.280 nan 0.000 0.514 202 K N 0.000 120.395 120.400 -0.008 0.000 2.780 202 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 202 K CA 0.000 56.291 56.287 0.007 0.000 0.838 202 K CB 0.000 32.525 32.500 0.041 0.000 1.064 202 K HN 0.000 nan 8.250 nan 0.000 0.543