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 1b6t_1_A DATA FIRST_RESID 3 DATA SEQUENCE KRAIYPGTFD PITNGHIDIV TRATQMFDHV ILAIAASPSK KPMFTLEERV DATA SEQUENCE ALAQQATAHL GNVEVVGFSD LMANFARNQH ATVLIRGLRA VADFEYEMQL DATA SEQUENCE AHMNRHLMPE LESVFLMPSK EWSFISSSLV KEVARHQGDV THFLPENVHQ DATA SEQUENCE ALMAKLA 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.643 176.600 0.072 0.000 0.988 3 K CA 0.000 56.332 56.287 0.075 0.000 0.838 3 K CB 0.000 32.597 32.500 0.162 0.000 1.064 4 R N 2.348 122.855 120.500 0.012 0.000 2.295 4 R HA 0.789 5.129 4.340 0.000 0.000 0.324 4 R C -0.742 175.490 176.300 -0.113 0.000 0.968 4 R CA -0.819 55.290 56.100 0.014 0.000 0.837 4 R CB 1.916 32.239 30.300 0.040 0.000 1.133 4 R HN 0.536 nan 8.270 nan 0.000 0.450 5 A N 3.670 126.396 122.820 -0.156 0.000 2.337 5 A HA 0.664 4.984 4.320 0.000 0.000 0.331 5 A C -0.833 176.662 177.584 -0.149 0.000 1.137 5 A CA -0.778 51.094 52.037 -0.276 0.000 0.807 5 A CB 1.054 19.770 19.000 -0.474 0.000 1.250 5 A HN 0.785 nan 8.150 nan 0.000 0.468 6 I N 0.748 121.241 120.570 -0.128 0.000 2.465 6 I HA 0.533 4.703 4.170 0.000 0.000 0.291 6 I C -1.859 174.302 176.117 0.072 0.000 1.014 6 I CA -0.747 60.528 61.300 -0.041 0.000 1.093 6 I CB 1.682 39.629 38.000 -0.089 0.000 1.267 6 I HN 0.687 nan 8.210 nan 0.000 0.431 7 Y N 10.157 130.451 120.300 -0.010 0.000 2.686 7 Y HA 0.603 5.154 4.550 0.000 0.000 0.331 7 Y C -2.782 173.245 175.900 0.212 0.000 0.996 7 Y CA -3.276 54.869 58.100 0.075 0.000 1.293 7 Y CB 0.648 39.162 38.460 0.089 0.000 1.092 7 Y HN 0.321 nan 8.280 nan 0.000 0.524 8 P HA 0.699 nan 4.420 nan 0.000 0.282 8 P C -0.348 176.920 177.300 -0.055 0.000 1.259 8 P CA -0.064 63.118 63.100 0.138 0.000 0.826 8 P CB 2.910 34.673 31.700 0.105 0.000 1.064 9 G N -0.219 108.566 108.800 -0.024 0.000 2.320 9 G HA2 0.236 4.196 3.960 0.000 0.000 0.296 9 G HA3 0.236 4.196 3.960 0.000 0.000 0.296 9 G C 0.111 174.791 174.900 -0.366 0.000 1.306 9 G CA -0.270 44.508 45.100 -0.537 0.000 0.836 9 G HN 0.284 nan 8.290 nan 0.000 0.517 10 T N 0.109 114.392 114.554 -0.452 0.000 3.044 10 T HA 0.184 4.534 4.350 0.000 0.000 0.255 10 T C 0.879 175.519 174.700 -0.100 0.000 1.073 10 T CA 0.795 62.772 62.100 -0.204 0.000 1.125 10 T CB -0.401 68.376 68.868 -0.151 0.000 0.908 10 T HN 0.757 nan 8.240 nan 0.000 0.480 11 F N 2.042 121.856 119.950 -0.226 0.000 2.738 11 F HA -0.181 4.346 4.527 0.000 0.000 0.232 11 F C 0.148 175.882 175.800 -0.110 0.000 1.025 11 F CA -0.042 57.806 58.000 -0.252 0.000 0.895 11 F CB -1.549 37.262 39.000 -0.314 0.000 0.839 11 F HN 0.136 nan 8.300 nan 0.000 0.850 12 D N 1.715 122.155 120.400 0.067 0.000 2.456 12 D HA 0.322 4.962 4.640 0.000 0.000 0.287 12 D C -2.342 174.055 176.300 0.162 0.000 1.186 12 D CA -1.775 52.294 54.000 0.116 0.000 0.916 12 D CB 1.043 41.911 40.800 0.112 0.000 1.029 12 D HN 0.067 nan 8.370 nan 0.000 0.498 13 P HA 0.376 nan 4.420 nan 0.000 0.292 13 P C -0.036 177.319 177.300 0.091 0.000 1.304 13 P CA -0.919 62.126 63.100 -0.091 0.000 0.848 13 P CB 1.618 33.073 31.700 -0.409 0.000 1.260 14 I N 0.895 121.517 120.570 0.086 0.000 2.648 14 I HA 0.100 4.270 4.170 0.000 0.000 0.284 14 I C 0.482 176.729 176.117 0.216 0.000 1.153 14 I CA 0.544 62.025 61.300 0.301 0.000 1.426 14 I CB 0.619 38.682 38.000 0.106 0.000 1.381 14 I HN 0.480 nan 8.210 nan 0.000 0.571 15 T N 1.948 116.670 114.554 0.280 0.000 2.927 15 T HA 0.323 4.673 4.350 0.000 0.000 0.286 15 T C 0.807 175.381 174.700 -0.210 0.000 1.040 15 T CA -0.646 61.413 62.100 -0.069 0.000 1.010 15 T CB 1.160 69.894 68.868 -0.224 0.000 1.177 15 T HN 0.692 nan 8.240 nan 0.000 0.546 16 N N -0.159 118.257 118.700 -0.473 0.000 2.289 16 N HA -0.028 4.712 4.740 0.000 0.000 0.184 16 N C 2.061 177.043 175.510 -0.880 0.000 1.016 16 N CA 0.802 53.363 53.050 -0.816 0.000 0.872 16 N CB -0.296 37.225 38.487 -1.611 0.000 0.973 16 N HN 0.814 nan 8.380 nan 0.000 0.433 17 G N 0.269 108.649 108.800 -0.701 0.000 2.402 17 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 17 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 17 G C 0.989 175.854 174.900 -0.058 0.000 1.162 17 G CA 0.763 45.679 45.100 -0.306 0.000 0.777 17 G HN 0.445 nan 8.290 nan 0.000 0.539 18 H N -0.212 118.905 119.070 0.079 0.000 2.357 18 H HA 0.031 4.587 4.556 0.000 0.000 0.301 18 H C 2.566 178.033 175.328 0.233 0.000 1.082 18 H CA 0.657 56.887 56.048 0.304 0.000 1.342 18 H CB 0.154 30.160 29.762 0.406 0.000 1.389 18 H HN 0.175 nan 8.280 nan 0.000 0.511 19 I N 1.078 121.756 120.570 0.181 0.000 2.286 19 I HA -0.250 3.920 4.170 0.000 0.000 0.248 19 I C 2.332 178.503 176.117 0.092 0.000 1.115 19 I CA 1.205 62.569 61.300 0.106 0.000 1.392 19 I CB -0.860 37.158 38.000 0.031 0.000 1.065 19 I HN 0.454 nan 8.210 nan 0.000 0.418 20 D N 1.328 121.765 120.400 0.061 0.000 2.104 20 D HA -0.205 4.435 4.640 0.000 0.000 0.194 20 D C 2.196 178.555 176.300 0.098 0.000 0.994 20 D CA 1.337 55.412 54.000 0.125 0.000 0.830 20 D CB 0.155 41.096 40.800 0.236 0.000 0.959 20 D HN 0.125 nan 8.370 nan 0.000 0.452 21 I N 1.079 121.702 120.570 0.088 0.000 2.179 21 I HA -0.179 3.991 4.170 0.000 0.000 0.242 21 I C 2.794 178.819 176.117 -0.154 0.000 1.088 21 I CA 0.557 61.836 61.300 -0.035 0.000 1.357 21 I CB -1.290 36.665 38.000 -0.075 0.000 1.051 21 I HN 0.020 nan 8.210 nan 0.000 0.409 22 V N 0.774 120.631 119.914 -0.094 0.000 2.490 22 V HA -0.259 3.861 4.120 0.000 0.000 0.250 22 V C 2.474 178.547 176.094 -0.034 0.000 1.061 22 V CA 2.327 64.582 62.300 -0.076 0.000 1.064 22 V CB -0.442 31.452 31.823 0.118 0.000 0.670 22 V HN 0.445 nan 8.190 nan 0.000 0.461 23 T N -0.060 114.495 114.554 0.002 0.000 2.777 23 T HA -0.169 4.181 4.350 0.000 0.000 0.266 23 T C 1.954 176.655 174.700 0.000 0.000 1.040 23 T CA 1.719 63.824 62.100 0.008 0.000 1.141 23 T CB -0.231 68.672 68.868 0.058 0.000 0.868 23 T HN 0.492 nan 8.240 nan 0.000 0.444 24 R N 0.986 121.487 120.500 0.001 0.000 2.096 24 R HA 0.062 4.402 4.340 0.000 0.000 0.235 24 R C 2.783 179.070 176.300 -0.022 0.000 1.127 24 R CA 1.196 57.291 56.100 -0.008 0.000 0.968 24 R CB -0.416 29.886 30.300 0.004 0.000 0.861 24 R HN 0.345 nan 8.270 nan 0.000 0.440 25 A N 0.851 123.663 122.820 -0.014 0.000 1.933 25 A HA -0.166 4.155 4.320 0.000 0.000 0.218 25 A C 2.231 179.867 177.584 0.086 0.000 1.175 25 A CA 1.953 54.036 52.037 0.076 0.000 0.628 25 A CB -0.899 18.121 19.000 0.033 0.000 0.814 25 A HN 0.496 nan 8.150 nan 0.000 0.444 26 T N -2.268 112.298 114.554 0.019 0.000 3.007 26 T HA -0.123 4.227 4.350 0.000 0.000 0.270 26 T C 1.590 176.279 174.700 -0.019 0.000 1.107 26 T CA 1.438 63.542 62.100 0.007 0.000 1.118 26 T CB -0.347 68.505 68.868 -0.027 0.000 0.889 26 T HN 0.638 nan 8.240 nan 0.000 0.506 27 Q N 0.565 120.337 119.800 -0.047 0.000 2.389 27 Q HA 0.244 4.584 4.340 0.000 0.000 0.204 27 Q C 2.128 178.041 176.000 -0.145 0.000 0.944 27 Q CA 0.875 56.635 55.803 -0.071 0.000 0.908 27 Q CB -0.174 28.532 28.738 -0.053 0.000 1.002 27 Q HN 0.820 nan 8.270 nan 0.000 0.493 28 M N -2.844 116.597 119.600 -0.266 0.000 2.304 28 M HA 0.345 4.825 4.480 0.000 0.000 0.281 28 M C -0.439 175.409 176.300 -0.753 0.000 1.014 28 M CA 0.181 55.161 55.300 -0.533 0.000 1.054 28 M CB 0.840 33.002 32.600 -0.730 0.000 1.551 28 M HN -0.196 nan 8.290 nan 0.000 0.548 29 F N 1.013 120.951 119.950 -0.020 0.000 2.551 29 F HA 0.351 4.878 4.527 0.000 0.000 0.316 29 F C 0.988 176.788 175.800 -0.001 0.000 1.089 29 F CA -1.090 56.902 58.000 -0.013 0.000 0.915 29 F CB 1.516 40.501 39.000 -0.024 0.000 1.186 29 F HN -0.047 nan 8.300 nan 0.000 0.456 30 D N 0.621 121.148 120.400 0.212 0.000 2.106 30 D HA -0.229 4.411 4.640 0.000 0.000 0.191 30 D C 0.048 176.458 176.300 0.182 0.000 0.997 30 D CA 2.028 56.116 54.000 0.147 0.000 0.834 30 D CB 0.050 40.924 40.800 0.123 0.000 0.956 30 D HN 0.527 nan 8.370 nan 0.000 0.448 31 H N -1.477 117.636 119.070 0.072 0.000 2.667 31 H HA 0.549 5.105 4.556 0.000 0.000 0.353 31 H C -1.606 173.743 175.328 0.036 0.000 1.072 31 H CA -0.955 55.116 56.048 0.038 0.000 1.214 31 H CB 1.680 31.449 29.762 0.012 0.000 1.600 31 H HN -0.155 nan 8.280 nan 0.000 0.527 32 V N 7.026 126.654 119.914 -0.476 0.000 2.444 32 V HA 0.308 4.428 4.120 0.000 0.000 0.294 32 V C 0.015 175.877 176.094 -0.387 0.000 1.022 32 V CA -0.666 61.457 62.300 -0.295 0.000 0.850 32 V CB 1.412 33.168 31.823 -0.112 0.000 0.992 32 V HN 0.691 nan 8.190 nan 0.000 0.426 33 I N 5.514 125.965 120.570 -0.197 0.000 2.297 33 I HA 0.342 4.512 4.170 0.000 0.000 0.291 33 I C -0.123 175.993 176.117 -0.002 0.000 1.033 33 I CA -0.281 60.967 61.300 -0.087 0.000 1.253 33 I CB 1.322 39.320 38.000 -0.003 0.000 1.396 33 I HN 0.464 nan 8.210 nan 0.000 0.476 34 L N 7.320 128.521 121.223 -0.036 0.000 2.312 34 L HA 0.497 4.837 4.340 0.000 0.000 0.287 34 L C 0.390 177.222 176.870 -0.063 0.000 1.091 34 L CA -0.220 54.563 54.840 -0.094 0.000 0.846 34 L CB 0.392 42.303 42.059 -0.247 0.000 1.219 34 L HN 0.716 nan 8.230 nan 0.000 0.439 35 A N 7.131 129.998 122.820 0.077 0.000 2.252 35 A HA 0.554 4.874 4.320 0.000 0.000 0.309 35 A C -0.330 177.501 177.584 0.410 0.000 1.285 35 A CA -0.484 51.702 52.037 0.248 0.000 0.900 35 A CB 0.143 19.263 19.000 0.200 0.000 1.157 35 A HN 0.719 nan 8.150 nan 0.000 0.536 36 I N 2.922 123.654 120.570 0.270 0.000 2.312 36 I HA 0.332 4.503 4.170 0.000 0.000 0.290 36 I C 0.914 176.919 176.117 -0.187 0.000 1.008 36 I CA -0.300 61.097 61.300 0.162 0.000 1.226 36 I CB 1.514 39.532 38.000 0.030 0.000 1.371 36 I HN 0.714 nan 8.210 nan 0.000 0.468 37 A N 5.077 127.662 122.820 -0.391 0.000 2.522 37 A HA 0.415 4.735 4.320 0.000 0.000 0.256 37 A C 1.221 178.493 177.584 -0.522 0.000 1.086 37 A CA 0.414 51.895 52.037 -0.927 0.000 0.763 37 A CB 0.417 19.080 19.000 -0.562 0.000 1.024 37 A HN 0.964 nan 8.150 nan 0.000 0.502 38 A N 2.831 125.316 122.820 -0.557 0.000 1.824 38 A HA 0.103 4.423 4.320 0.000 0.000 0.215 38 A C 1.628 179.088 177.584 -0.207 0.000 1.209 38 A CA 1.775 53.633 52.037 -0.300 0.000 0.614 38 A CB -0.637 18.206 19.000 -0.262 0.000 0.852 38 A HN 1.236 nan 8.150 nan 0.000 0.447 39 S N 1.504 117.084 115.700 -0.200 0.000 2.488 39 S HA 0.498 4.968 4.470 0.000 0.000 0.310 39 S C -2.375 172.152 174.600 -0.121 0.000 1.093 39 S CA -1.604 56.519 58.200 -0.130 0.000 1.129 39 S CB 0.318 63.460 63.200 -0.097 0.000 0.989 39 S HN 0.411 nan 8.310 nan 0.000 0.479 40 P HA 0.249 nan 4.420 nan 0.000 0.276 40 P C 0.947 178.214 177.300 -0.055 0.000 1.244 40 P CA -0.506 62.545 63.100 -0.082 0.000 0.801 40 P CB 1.099 32.754 31.700 -0.075 0.000 1.006 41 S N 0.590 116.265 115.700 -0.041 0.000 2.420 41 S HA -0.184 4.286 4.470 0.000 0.000 0.237 41 S C 0.820 175.403 174.600 -0.027 0.000 1.023 41 S CA 1.011 59.194 58.200 -0.029 0.000 0.991 41 S CB -0.407 62.781 63.200 -0.019 0.000 0.792 41 S HN 0.631 nan 8.310 nan 0.000 0.488 42 K N 1.204 121.586 120.400 -0.030 0.000 2.316 42 K HA 0.326 4.646 4.320 0.000 0.000 0.251 42 K C -1.204 175.379 176.600 -0.027 0.000 0.934 42 K CA -0.792 55.479 56.287 -0.026 0.000 0.802 42 K CB 1.031 33.518 32.500 -0.022 0.000 1.171 42 K HN 0.012 nan 8.250 nan 0.000 0.426 43 K N 5.058 125.443 120.400 -0.026 0.000 2.405 43 K HA 0.017 4.337 4.320 0.000 0.000 0.276 43 K C -1.984 174.602 176.600 -0.022 0.000 1.099 43 K CA -0.794 55.477 56.287 -0.027 0.000 1.120 43 K CB -0.092 32.391 32.500 -0.029 0.000 0.877 43 K HN 0.462 nan 8.250 nan 0.000 0.472 44 P HA -0.031 nan 4.420 nan 0.000 0.274 44 P C 0.366 177.668 177.300 0.004 0.000 1.237 44 P CA -0.336 62.771 63.100 0.012 0.000 0.793 44 P CB 0.924 32.639 31.700 0.026 0.000 0.977 45 M N 0.965 120.581 119.600 0.026 0.000 2.086 45 M HA -0.050 4.430 4.480 0.000 0.000 0.261 45 M C -0.124 176.034 176.300 -0.238 0.000 1.067 45 M CA 1.815 57.051 55.300 -0.108 0.000 1.116 45 M CB -0.093 32.459 32.600 -0.079 0.000 1.348 45 M HN 0.182 nan 8.290 nan 0.000 0.407 46 F N 0.314 120.259 119.950 -0.009 0.000 2.470 46 F HA 0.323 4.850 4.527 0.000 0.000 0.329 46 F C 0.902 176.690 175.800 -0.020 0.000 1.072 46 F CA -1.038 56.956 58.000 -0.010 0.000 0.989 46 F CB 0.978 39.979 39.000 0.001 0.000 1.193 46 F HN 0.038 nan 8.300 nan 0.000 0.481 47 T N 0.470 115.117 114.554 0.155 0.000 2.828 47 T HA 0.121 4.472 4.350 0.000 0.000 0.290 47 T C 1.184 175.923 174.700 0.064 0.000 1.019 47 T CA -0.809 61.332 62.100 0.069 0.000 1.031 47 T CB 0.831 69.721 68.868 0.036 0.000 1.001 47 T HN 0.618 nan 8.240 nan 0.000 0.531 48 L N 0.777 122.007 121.223 0.011 0.000 2.043 48 L HA -0.122 4.218 4.340 0.000 0.000 0.212 48 L C 2.256 179.122 176.870 -0.007 0.000 1.075 48 L CA 2.241 57.071 54.840 -0.016 0.000 0.752 48 L CB -1.489 40.538 42.059 -0.053 0.000 0.891 48 L HN 0.787 nan 8.230 nan 0.000 0.432 49 E N 0.300 120.502 120.200 0.003 0.000 2.077 49 E HA -0.194 4.156 4.350 0.000 0.000 0.193 49 E C 2.037 178.647 176.600 0.016 0.000 0.989 49 E CA 1.423 57.826 56.400 0.005 0.000 0.800 49 E CB -0.265 29.440 29.700 0.008 0.000 0.746 49 E HN 0.594 nan 8.360 nan 0.000 0.452 50 E N 0.543 120.773 120.200 0.050 0.000 2.047 50 E HA -0.095 4.255 4.350 0.000 0.000 0.191 50 E C 2.209 178.812 176.600 0.006 0.000 0.987 50 E CA 0.772 57.218 56.400 0.077 0.000 0.799 50 E CB -0.134 29.696 29.700 0.217 0.000 0.752 50 E HN 0.145 nan 8.360 nan 0.000 0.449 51 R N 0.485 120.989 120.500 0.006 0.000 2.096 51 R HA -0.114 4.226 4.340 0.000 0.000 0.235 51 R C 2.427 178.678 176.300 -0.081 0.000 1.127 51 R CA 1.065 57.126 56.100 -0.064 0.000 0.968 51 R CB -0.290 30.005 30.300 -0.009 0.000 0.861 51 R HN 0.056 nan 8.270 nan 0.000 0.440 52 V N 0.807 120.687 119.914 -0.056 0.000 2.358 52 V HA -0.216 3.904 4.120 0.000 0.000 0.246 52 V C 2.420 178.476 176.094 -0.063 0.000 1.047 52 V CA 1.913 64.173 62.300 -0.067 0.000 1.035 52 V CB -0.643 31.155 31.823 -0.042 0.000 0.658 52 V HN 0.401 nan 8.190 nan 0.000 0.452 53 A N -0.113 122.681 122.820 -0.043 0.000 1.877 53 A HA -0.161 4.159 4.320 0.000 0.000 0.216 53 A C 2.222 179.775 177.584 -0.051 0.000 1.186 53 A CA 1.825 53.842 52.037 -0.034 0.000 0.620 53 A CB -0.568 18.424 19.000 -0.013 0.000 0.822 53 A HN 0.486 nan 8.150 nan 0.000 0.443 54 L N -0.817 120.359 121.223 -0.079 0.000 2.017 54 L HA -0.219 4.121 4.340 0.000 0.000 0.208 54 L C 3.122 179.934 176.870 -0.096 0.000 1.073 54 L CA 1.203 55.982 54.840 -0.102 0.000 0.745 54 L CB -0.598 41.348 42.059 -0.189 0.000 0.894 54 L HN 0.450 nan 8.230 nan 0.000 0.432 55 A N -0.669 122.077 122.820 -0.124 0.000 1.902 55 A HA -0.243 4.077 4.320 0.000 0.000 0.217 55 A C 2.219 179.737 177.584 -0.110 0.000 1.181 55 A CA 1.505 53.450 52.037 -0.153 0.000 0.623 55 A CB -0.456 18.386 19.000 -0.263 0.000 0.818 55 A HN 0.460 nan 8.150 nan 0.000 0.443 56 Q N -1.301 118.448 119.800 -0.085 0.000 2.050 56 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 56 Q C 2.362 178.347 176.000 -0.025 0.000 0.980 56 Q CA 1.837 57.608 55.803 -0.053 0.000 0.840 56 Q CB -0.171 28.545 28.738 -0.036 0.000 0.898 56 Q HN 0.754 nan 8.270 nan 0.000 0.424 57 Q N 0.513 120.302 119.800 -0.018 0.000 2.084 57 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 57 Q C 1.754 177.774 176.000 0.034 0.000 0.978 57 Q CA 1.863 57.670 55.803 0.006 0.000 0.844 57 Q CB -0.392 28.344 28.738 -0.003 0.000 0.898 57 Q HN 0.351 nan 8.270 nan 0.000 0.426 58 A N -0.607 122.224 122.820 0.017 0.000 2.067 58 A HA -0.069 4.251 4.320 0.000 0.000 0.219 58 A C 1.847 179.514 177.584 0.137 0.000 1.158 58 A CA 1.705 53.775 52.037 0.055 0.000 0.661 58 A CB -0.552 18.454 19.000 0.011 0.000 0.801 58 A HN 0.562 nan 8.150 nan 0.000 0.452 59 T N -4.698 109.884 114.554 0.045 0.000 3.132 59 T HA 0.542 4.892 4.350 0.000 0.000 0.274 59 T C 1.453 176.096 174.700 -0.095 0.000 1.011 59 T CA 0.707 62.761 62.100 -0.077 0.000 0.899 59 T CB 0.298 69.092 68.868 -0.122 0.000 1.089 59 T HN 0.418 nan 8.240 nan 0.000 0.543 60 A N 2.743 125.595 122.820 0.054 0.000 1.986 60 A HA -0.193 4.127 4.320 0.000 0.000 0.220 60 A C 1.978 179.597 177.584 0.058 0.000 1.171 60 A CA 1.999 54.065 52.037 0.048 0.000 0.640 60 A CB -1.147 17.896 19.000 0.072 0.000 0.811 60 A HN 0.984 nan 8.150 nan 0.000 0.451 61 H N -1.925 117.144 119.070 -0.001 0.000 2.529 61 H HA 0.377 4.933 4.556 0.000 0.000 0.277 61 H C 0.309 175.641 175.328 0.006 0.000 0.999 61 H CA 0.226 56.276 56.048 0.004 0.000 1.256 61 H CB -0.369 29.396 29.762 0.005 0.000 1.402 61 H HN 0.339 nan 8.280 nan 0.000 0.566 62 L N 2.213 123.187 121.223 -0.414 0.000 2.282 62 L HA 0.288 4.628 4.340 0.000 0.000 0.287 62 L C 1.479 178.276 176.870 -0.122 0.000 1.075 62 L CA -0.345 54.325 54.840 -0.283 0.000 0.839 62 L CB 1.461 43.307 42.059 -0.356 0.000 1.219 62 L HN 0.484 nan 8.230 nan 0.000 0.434 63 G N 2.931 111.699 108.800 -0.054 0.000 2.446 63 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 63 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 63 G C 1.072 175.980 174.900 0.012 0.000 1.168 63 G CA 0.611 45.705 45.100 -0.010 0.000 0.771 63 G HN 0.784 nan 8.290 nan 0.000 0.551 64 N N 0.326 119.031 118.700 0.007 0.000 2.375 64 N HA 0.079 4.819 4.740 0.000 0.000 0.220 64 N C -0.418 175.043 175.510 -0.082 0.000 1.170 64 N CA -0.049 53.029 53.050 0.047 0.000 0.833 64 N CB 0.379 38.904 38.487 0.064 0.000 1.069 64 N HN 0.127 nan 8.380 nan 0.000 0.479 65 V N 0.617 120.475 119.914 -0.093 0.000 2.417 65 V HA 0.296 4.416 4.120 0.000 0.000 0.291 65 V C -0.168 175.864 176.094 -0.102 0.000 1.024 65 V CA -0.862 61.345 62.300 -0.155 0.000 0.861 65 V CB 1.809 33.555 31.823 -0.128 0.000 0.985 65 V HN 0.278 nan 8.190 nan 0.000 0.436 66 E N 4.068 124.185 120.200 -0.139 0.000 2.191 66 E HA 0.528 4.878 4.350 0.000 0.000 0.263 66 E C -1.618 174.966 176.600 -0.026 0.000 0.881 66 E CA -0.520 55.873 56.400 -0.011 0.000 0.757 66 E CB 2.062 31.842 29.700 0.133 0.000 1.147 66 E HN 0.464 nan 8.360 nan 0.000 0.414 67 V N 4.959 124.858 119.914 -0.026 0.000 2.432 67 V HA 0.358 4.478 4.120 0.000 0.000 0.275 67 V C -0.170 175.929 176.094 0.009 0.000 1.043 67 V CA -0.383 61.887 62.300 -0.049 0.000 0.925 67 V CB 1.235 33.004 31.823 -0.091 0.000 0.985 67 V HN 0.494 nan 8.190 nan 0.000 0.466 68 V N 3.316 123.256 119.914 0.043 0.000 3.049 68 V HA 0.805 4.926 4.120 0.000 0.000 0.309 68 V C 0.409 176.546 176.094 0.071 0.000 1.148 68 V CA -0.498 61.861 62.300 0.098 0.000 0.990 68 V CB 2.269 34.234 31.823 0.238 0.000 1.039 68 V HN 0.909 nan 8.190 nan 0.000 0.430 69 G N 1.453 110.262 108.800 0.015 0.000 2.434 69 G HA2 0.827 4.787 3.960 0.000 0.000 0.330 69 G HA3 0.827 4.787 3.960 0.000 0.000 0.330 69 G C -1.291 173.510 174.900 -0.165 0.000 1.155 69 G CA -0.430 44.634 45.100 -0.059 0.000 0.917 69 G HN 0.939 nan 8.290 nan 0.000 0.493 70 F N -0.827 118.845 119.950 -0.464 0.000 2.654 70 F HA 0.648 5.175 4.527 0.000 0.000 0.308 70 F C 0.441 176.037 175.800 -0.339 0.000 1.108 70 F CA -0.800 56.803 58.000 -0.661 0.000 0.957 70 F CB 1.711 39.834 39.000 -1.461 0.000 1.309 70 F HN 0.459 nan 8.300 nan 0.000 0.446 71 S N -1.157 114.406 115.700 -0.229 0.000 2.589 71 S HA 0.173 4.643 4.470 0.000 0.000 0.235 71 S C -0.013 174.554 174.600 -0.055 0.000 1.051 71 S CA 0.106 58.176 58.200 -0.217 0.000 0.978 71 S CB -0.154 62.969 63.200 -0.129 0.000 0.929 71 S HN 0.744 nan 8.310 nan 0.000 0.523 72 D N 1.502 121.969 120.400 0.111 0.000 2.447 72 D HA 0.298 4.938 4.640 0.000 0.000 0.265 72 D C 0.064 176.511 176.300 0.245 0.000 1.250 72 D CA -0.748 53.341 54.000 0.149 0.000 1.046 72 D CB 0.608 41.503 40.800 0.157 0.000 1.095 72 D HN 0.187 nan 8.370 nan 0.000 0.555 73 L N 1.927 123.255 121.223 0.175 0.000 2.559 73 L HA -0.051 4.289 4.340 0.000 0.000 0.282 73 L C 1.584 178.590 176.870 0.227 0.000 1.232 73 L CA 0.271 55.215 54.840 0.173 0.000 0.885 73 L CB 0.309 42.429 42.059 0.103 0.000 1.131 73 L HN 0.448 nan 8.230 nan 0.000 0.498 74 M N 4.338 124.088 119.600 0.251 0.000 2.106 74 M HA -0.210 4.270 4.480 0.000 0.000 0.259 74 M C 1.732 178.019 176.300 -0.022 0.000 1.068 74 M CA 2.414 57.753 55.300 0.066 0.000 1.100 74 M CB -0.925 31.724 32.600 0.081 0.000 1.351 74 M HN 0.907 nan 8.290 nan 0.000 0.404 75 A N 0.648 123.474 122.820 0.009 0.000 1.933 75 A HA -0.201 4.119 4.320 0.000 0.000 0.218 75 A C 1.772 179.337 177.584 -0.032 0.000 1.175 75 A CA 1.937 53.956 52.037 -0.029 0.000 0.628 75 A CB -0.853 18.136 19.000 -0.017 0.000 0.814 75 A HN 0.631 nan 8.150 nan 0.000 0.444 76 N N -1.049 117.663 118.700 0.020 0.000 2.188 76 N HA -0.119 4.621 4.740 0.000 0.000 0.184 76 N C 1.402 176.926 175.510 0.025 0.000 1.018 76 N CA 1.425 54.488 53.050 0.021 0.000 0.858 76 N CB -0.560 37.964 38.487 0.062 0.000 0.989 76 N HN 0.534 nan 8.380 nan 0.000 0.426 77 F N 1.759 121.637 119.950 -0.120 0.000 2.113 77 F HA 0.037 4.564 4.527 0.000 0.000 0.297 77 F C 2.196 177.863 175.800 -0.222 0.000 1.103 77 F CA 1.088 58.983 58.000 -0.176 0.000 1.248 77 F CB -0.618 38.198 39.000 -0.307 0.000 0.999 77 F HN 0.017 nan 8.300 nan 0.000 0.475 78 A N 0.693 123.340 122.820 -0.289 0.000 1.908 78 A HA -0.244 4.076 4.320 0.000 0.000 0.218 78 A C 2.444 179.827 177.584 -0.335 0.000 1.181 78 A CA 1.909 53.735 52.037 -0.352 0.000 0.627 78 A CB -0.927 17.947 19.000 -0.211 0.000 0.818 78 A HN 0.477 nan 8.150 nan 0.000 0.445 79 R N -0.271 120.077 120.500 -0.253 0.000 2.070 79 R HA -0.121 4.219 4.340 0.000 0.000 0.233 79 R C 2.033 178.095 176.300 -0.398 0.000 1.137 79 R CA 1.757 57.709 56.100 -0.246 0.000 0.945 79 R CB -0.456 29.749 30.300 -0.158 0.000 0.845 79 R HN 0.704 nan 8.270 nan 0.000 0.430 80 N N -0.435 118.036 118.700 -0.381 0.000 2.364 80 N HA -0.128 4.612 4.740 0.000 0.000 0.183 80 N C 1.187 176.305 175.510 -0.654 0.000 1.022 80 N CA 0.572 53.351 53.050 -0.453 0.000 0.883 80 N CB 0.185 38.531 38.487 -0.235 0.000 0.965 80 N HN 0.291 nan 8.380 nan 0.000 0.438 81 Q N 0.016 119.433 119.800 -0.638 0.000 2.403 81 Q HA -0.002 4.338 4.340 0.000 0.000 0.203 81 Q C -0.493 175.334 176.000 -0.287 0.000 0.932 81 Q CA 0.350 55.846 55.803 -0.511 0.000 0.945 81 Q CB -0.016 28.294 28.738 -0.713 0.000 1.045 81 Q HN 0.449 nan 8.270 nan 0.000 0.511 82 H N -1.598 117.353 119.070 -0.197 0.000 2.839 82 H HA -0.168 4.388 4.556 0.000 0.000 0.298 82 H C -0.032 175.215 175.328 -0.135 0.000 1.224 82 H CA 0.315 56.279 56.048 -0.140 0.000 1.144 82 H CB -1.730 27.967 29.762 -0.108 0.000 1.372 82 H HN 0.306 nan 8.280 nan 0.000 0.408 83 A N 0.639 123.391 122.820 -0.115 0.000 2.327 83 A HA 0.542 4.862 4.320 0.000 0.000 0.283 83 A C 1.433 178.949 177.584 -0.113 0.000 1.127 83 A CA 0.235 52.200 52.037 -0.119 0.000 0.810 83 A CB 0.493 19.390 19.000 -0.172 0.000 1.066 83 A HN 0.589 nan 8.150 nan 0.000 0.492 84 T N -1.444 113.037 114.554 -0.121 0.000 3.004 84 T HA 0.368 4.718 4.350 0.000 0.000 0.266 84 T C -0.009 174.591 174.700 -0.167 0.000 0.986 84 T CA 0.177 62.208 62.100 -0.115 0.000 0.902 84 T CB -0.176 68.646 68.868 -0.077 0.000 1.118 84 T HN 0.375 nan 8.240 nan 0.000 0.522 85 V N 2.316 122.082 119.914 -0.248 0.000 2.588 85 V HA 0.674 4.794 4.120 0.000 0.000 0.304 85 V C -1.230 174.684 176.094 -0.300 0.000 1.042 85 V CA -1.109 60.981 62.300 -0.351 0.000 0.877 85 V CB 1.992 33.384 31.823 -0.718 0.000 0.996 85 V HN 0.415 nan 8.190 nan 0.000 0.425 86 L N 6.577 127.649 121.223 -0.252 0.000 2.294 86 L HA 0.597 4.937 4.340 0.000 0.000 0.283 86 L C -0.531 176.218 176.870 -0.202 0.000 1.015 86 L CA -0.031 54.694 54.840 -0.192 0.000 0.831 86 L CB 0.955 42.911 42.059 -0.172 0.000 1.217 86 L HN 0.415 nan 8.230 nan 0.000 0.420 87 I N 5.547 126.051 120.570 -0.110 0.000 2.416 87 I HA 0.378 4.548 4.170 0.000 0.000 0.288 87 I C 0.215 176.345 176.117 0.022 0.000 1.051 87 I CA -0.136 61.115 61.300 -0.081 0.000 1.375 87 I CB 0.509 38.455 38.000 -0.090 0.000 1.407 87 I HN 0.557 nan 8.210 nan 0.000 0.516 88 R N 4.242 124.680 120.500 -0.105 0.000 2.561 88 R HA 0.534 4.874 4.340 0.000 0.000 0.297 88 R C -0.121 176.269 176.300 0.151 0.000 0.969 88 R CA -0.733 55.381 56.100 0.024 0.000 0.879 88 R CB 2.132 32.296 30.300 -0.226 0.000 1.178 88 R HN 0.777 nan 8.270 nan 0.000 0.445 89 G N 2.644 111.606 108.800 0.270 0.000 2.338 89 G HA2 0.476 4.436 3.960 0.000 0.000 0.298 89 G HA3 0.476 4.436 3.960 0.000 0.000 0.298 89 G C -0.418 174.646 174.900 0.275 0.000 1.140 89 G CA -0.510 44.734 45.100 0.241 0.000 0.860 89 G HN 0.364 nan 8.290 nan 0.000 0.470 90 L N 3.540 124.912 121.223 0.249 0.000 2.301 90 L HA 0.366 4.706 4.340 0.000 0.000 0.278 90 L C 0.746 177.679 176.870 0.105 0.000 1.022 90 L CA -0.614 54.352 54.840 0.211 0.000 0.854 90 L CB 0.917 43.104 42.059 0.213 0.000 1.226 90 L HN 0.506 nan 8.230 nan 0.000 0.429 91 R N 1.210 121.755 120.500 0.075 0.000 2.649 91 R HA 0.322 4.662 4.340 0.000 0.000 0.270 91 R C 1.189 177.434 176.300 -0.092 0.000 1.105 91 R CA 0.054 56.143 56.100 -0.018 0.000 1.193 91 R CB 0.781 31.073 30.300 -0.013 0.000 1.120 91 R HN 0.686 nan 8.270 nan 0.000 0.561 92 A N 0.995 123.658 122.820 -0.262 0.000 2.067 92 A HA -0.092 4.228 4.320 0.000 0.000 0.219 92 A C 1.550 179.030 177.584 -0.172 0.000 1.158 92 A CA 1.421 53.280 52.037 -0.297 0.000 0.661 92 A CB -0.268 18.353 19.000 -0.632 0.000 0.801 92 A HN 0.503 nan 8.150 nan 0.000 0.452 93 V N -3.708 116.124 119.914 -0.136 0.000 3.249 93 V HA 0.662 4.782 4.120 0.000 0.000 0.338 93 V C 0.747 176.856 176.094 0.026 0.000 1.363 93 V CA -0.420 61.872 62.300 -0.015 0.000 1.205 93 V CB -1.230 30.613 31.823 0.034 0.000 1.164 93 V HN 0.510 nan 8.190 nan 0.000 0.458 94 A N 0.758 123.601 122.820 0.038 0.000 2.386 94 A HA 0.394 4.714 4.320 0.000 0.000 0.248 94 A C 0.243 177.902 177.584 0.125 0.000 1.082 94 A CA 0.065 52.159 52.037 0.094 0.000 0.789 94 A CB 0.300 19.381 19.000 0.135 0.000 1.025 94 A HN 0.473 nan 8.150 nan 0.000 0.490 95 D N 1.693 122.177 120.400 0.140 0.000 2.453 95 D HA 0.114 4.754 4.640 0.000 0.000 0.223 95 D C 0.547 176.971 176.300 0.208 0.000 1.183 95 D CA -0.351 53.742 54.000 0.155 0.000 0.933 95 D CB -0.239 40.634 40.800 0.121 0.000 1.038 95 D HN 0.384 nan 8.370 nan 0.000 0.513 96 F N 3.278 123.255 119.950 0.044 0.000 2.126 96 F HA -0.173 4.355 4.527 0.000 0.000 0.299 96 F C 1.750 177.563 175.800 0.022 0.000 1.096 96 F CA 1.384 59.384 58.000 -0.000 0.000 1.255 96 F CB 0.251 39.224 39.000 -0.045 0.000 0.997 96 F HN 0.313 nan 8.300 nan 0.000 0.479 97 E N -0.742 119.473 120.200 0.025 0.000 2.085 97 E HA -0.273 4.077 4.350 0.000 0.000 0.194 97 E C 2.003 178.564 176.600 -0.064 0.000 0.994 97 E CA 1.684 58.056 56.400 -0.047 0.000 0.801 97 E CB -0.974 28.761 29.700 0.059 0.000 0.743 97 E HN 0.656 nan 8.360 nan 0.000 0.453 98 Y N 1.398 121.658 120.300 -0.067 0.000 2.242 98 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 98 Y C 1.910 177.777 175.900 -0.055 0.000 1.137 98 Y CA 1.456 59.533 58.100 -0.038 0.000 1.181 98 Y CB 0.245 38.704 38.460 -0.002 0.000 0.989 98 Y HN -0.032 nan 8.280 nan 0.000 0.527 99 E N 0.104 120.228 120.200 -0.127 0.000 2.110 99 E HA -0.217 4.133 4.350 0.000 0.000 0.193 99 E C 2.177 178.630 176.600 -0.246 0.000 0.988 99 E CA 1.522 57.835 56.400 -0.144 0.000 0.804 99 E CB -0.322 29.333 29.700 -0.075 0.000 0.745 99 E HN 0.637 nan 8.360 nan 0.000 0.458 100 M N 0.288 119.642 119.600 -0.411 0.000 2.132 100 M HA -0.158 4.322 4.480 0.000 0.000 0.263 100 M C 2.326 178.580 176.300 -0.077 0.000 1.065 100 M CA 1.288 56.428 55.300 -0.267 0.000 1.122 100 M CB -0.260 32.155 32.600 -0.309 0.000 1.365 100 M HN 0.065 nan 8.290 nan 0.000 0.411 101 Q N 0.150 119.853 119.800 -0.162 0.000 2.030 101 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 101 Q C 2.116 178.022 176.000 -0.157 0.000 0.986 101 Q CA 1.318 57.041 55.803 -0.134 0.000 0.843 101 Q CB -0.269 28.349 28.738 -0.200 0.000 0.904 101 Q HN 0.329 nan 8.270 nan 0.000 0.420 102 L N 0.492 121.519 121.223 -0.328 0.000 2.012 102 L HA -0.181 4.159 4.340 0.000 0.000 0.210 102 L C 2.264 179.068 176.870 -0.110 0.000 1.073 102 L CA 2.107 56.791 54.840 -0.261 0.000 0.748 102 L CB -0.938 40.897 42.059 -0.373 0.000 0.891 102 L HN 0.163 nan 8.230 nan 0.000 0.431 103 A N -1.821 120.948 122.820 -0.084 0.000 1.933 103 A HA -0.261 4.059 4.320 0.000 0.000 0.218 103 A C 2.146 179.656 177.584 -0.122 0.000 1.175 103 A CA 1.889 53.875 52.037 -0.085 0.000 0.628 103 A CB -0.915 18.074 19.000 -0.018 0.000 0.814 103 A HN 0.622 nan 8.150 nan 0.000 0.444 104 H N -2.255 116.800 119.070 -0.026 0.000 2.395 104 H HA -0.038 4.518 4.556 0.000 0.000 0.299 104 H C 2.006 177.342 175.328 0.013 0.000 1.070 104 H CA 1.724 57.768 56.048 -0.008 0.000 1.356 104 H CB -0.052 29.694 29.762 -0.027 0.000 1.401 104 H HN 0.511 nan 8.280 nan 0.000 0.524 105 M N 0.612 120.270 119.600 0.097 0.000 2.099 105 M HA -0.128 4.352 4.480 0.000 0.000 0.262 105 M C 1.465 177.822 176.300 0.095 0.000 1.067 105 M CA 1.498 56.850 55.300 0.086 0.000 1.124 105 M CB -0.151 32.465 32.600 0.028 0.000 1.353 105 M HN 0.098 nan 8.290 nan 0.000 0.410 106 N N 0.114 118.832 118.700 0.030 0.000 2.223 106 N HA -0.171 4.569 4.740 0.000 0.000 0.185 106 N C 1.904 177.413 175.510 -0.002 0.000 1.016 106 N CA 1.293 54.345 53.050 0.003 0.000 0.863 106 N CB -0.492 37.973 38.487 -0.037 0.000 0.983 106 N HN 0.502 nan 8.380 nan 0.000 0.429 107 R N -0.021 120.485 120.500 0.010 0.000 2.092 107 R HA -0.135 4.205 4.340 0.000 0.000 0.231 107 R C 2.193 178.519 176.300 0.043 0.000 1.119 107 R CA 1.221 57.326 56.100 0.009 0.000 0.970 107 R CB -0.211 30.093 30.300 0.008 0.000 0.864 107 R HN 0.317 nan 8.270 nan 0.000 0.440 108 H N 0.339 119.419 119.070 0.017 0.000 2.321 108 H HA -0.071 4.485 4.556 0.000 0.000 0.300 108 H C 1.833 177.163 175.328 0.003 0.000 1.087 108 H CA 2.125 58.183 56.048 0.017 0.000 1.319 108 H CB -0.222 29.553 29.762 0.022 0.000 1.379 108 H HN 0.174 nan 8.280 nan 0.000 0.501 109 L N -0.890 120.254 121.223 -0.133 0.000 2.056 109 L HA -0.048 4.292 4.340 0.000 0.000 0.207 109 L C 1.212 177.993 176.870 -0.148 0.000 1.078 109 L CA 1.169 55.908 54.840 -0.168 0.000 0.749 109 L CB -0.002 42.047 42.059 -0.018 0.000 0.901 109 L HN 0.361 nan 8.230 nan 0.000 0.433 110 M N 0.131 119.672 119.600 -0.099 0.000 2.060 110 M HA 0.222 4.702 4.480 0.000 0.000 0.231 110 M C -2.102 174.155 176.300 -0.072 0.000 0.936 110 M CA -1.524 53.722 55.300 -0.088 0.000 0.981 110 M CB 1.655 34.206 32.600 -0.083 0.000 2.216 110 M HN -0.260 nan 8.290 nan 0.000 0.399 111 P HA -0.174 nan 4.420 nan 0.000 0.222 111 P C 0.540 177.813 177.300 -0.044 0.000 1.147 111 P CA 1.329 64.403 63.100 -0.044 0.000 0.790 111 P CB -0.073 31.607 31.700 -0.034 0.000 0.780 112 E N -0.293 119.877 120.200 -0.051 0.000 2.478 112 E HA -0.059 4.291 4.350 0.000 0.000 0.198 112 E C 0.560 177.122 176.600 -0.063 0.000 1.046 112 E CA 0.082 56.453 56.400 -0.048 0.000 0.870 112 E CB -0.630 29.044 29.700 -0.043 0.000 0.818 112 E HN 0.262 nan 8.360 nan 0.000 0.527 113 L N 2.212 123.389 121.223 -0.076 0.000 2.262 113 L HA 0.324 4.664 4.340 0.000 0.000 0.288 113 L C -0.757 176.053 176.870 -0.100 0.000 1.035 113 L CA -0.741 54.040 54.840 -0.099 0.000 0.820 113 L CB 1.436 43.431 42.059 -0.106 0.000 1.204 113 L HN -0.228 nan 8.230 nan 0.000 0.424 114 E N 2.712 122.846 120.200 -0.110 0.000 2.167 114 E HA 0.340 4.691 4.350 0.000 0.000 0.284 114 E C -0.660 175.851 176.600 -0.148 0.000 1.016 114 E CA 0.004 56.343 56.400 -0.102 0.000 0.817 114 E CB 0.999 30.657 29.700 -0.070 0.000 1.080 114 E HN 0.644 nan 8.360 nan 0.000 0.397 115 S N 2.524 118.128 115.700 -0.161 0.000 2.531 115 S HA 0.316 4.786 4.470 0.000 0.000 0.279 115 S C -0.722 173.705 174.600 -0.288 0.000 1.305 115 S CA -0.534 57.494 58.200 -0.285 0.000 1.058 115 S CB 0.653 63.660 63.200 -0.321 0.000 0.899 115 S HN 0.370 nan 8.310 nan 0.000 0.493 116 V N 4.784 124.463 119.914 -0.392 0.000 2.577 116 V HA 0.452 4.572 4.120 0.000 0.000 0.303 116 V C -1.142 174.751 176.094 -0.334 0.000 1.042 116 V CA -0.650 61.529 62.300 -0.203 0.000 0.872 116 V CB 1.321 33.123 31.823 -0.035 0.000 0.998 116 V HN 0.775 nan 8.190 nan 0.000 0.423 117 F N 5.274 125.266 119.950 0.070 0.000 2.415 117 F HA 0.642 5.170 4.527 0.000 0.000 0.348 117 F C 0.147 175.989 175.800 0.069 0.000 1.119 117 F CA -0.478 57.568 58.000 0.078 0.000 1.069 117 F CB 1.252 40.314 39.000 0.103 0.000 1.124 117 F HN 0.157 nan 8.300 nan 0.000 0.472 118 L N 3.858 125.199 121.223 0.197 0.000 2.330 118 L HA 0.607 4.947 4.340 0.000 0.000 0.271 118 L C -0.439 176.510 176.870 0.130 0.000 1.013 118 L CA -0.896 54.019 54.840 0.126 0.000 0.816 118 L CB 1.952 44.042 42.059 0.052 0.000 1.287 118 L HN 0.561 nan 8.230 nan 0.000 0.435 119 M N 3.777 123.434 119.600 0.095 0.000 2.227 119 M HA 0.397 4.878 4.480 0.000 0.000 0.335 119 M C -2.331 174.017 176.300 0.081 0.000 1.053 119 M CA -1.675 53.673 55.300 0.080 0.000 0.973 119 M CB 2.059 34.690 32.600 0.052 0.000 1.623 119 M HN 0.274 nan 8.290 nan 0.000 0.434 120 P HA 0.154 nan 4.420 nan 0.000 0.275 120 P C -0.519 176.851 177.300 0.117 0.000 1.266 120 P CA -0.389 62.801 63.100 0.150 0.000 0.793 120 P CB 0.515 32.337 31.700 0.205 0.000 1.074 121 S N -0.177 115.614 115.700 0.151 0.000 2.589 121 S HA 0.089 4.560 4.470 0.000 0.000 0.265 121 S C 1.252 175.847 174.600 -0.008 0.000 1.342 121 S CA -0.358 57.868 58.200 0.045 0.000 1.005 121 S CB 0.297 63.497 63.200 0.000 0.000 0.909 121 S HN 0.352 nan 8.310 nan 0.000 0.555 122 K N 0.539 120.927 120.400 -0.021 0.000 2.152 122 K HA -0.188 4.132 4.320 0.000 0.000 0.206 122 K C 2.028 178.643 176.600 0.024 0.000 1.048 122 K CA 1.666 57.977 56.287 0.040 0.000 0.933 122 K CB -0.291 32.248 32.500 0.065 0.000 0.721 122 K HN 0.754 nan 8.250 nan 0.000 0.447 123 E N 0.220 120.278 120.200 -0.236 0.000 2.118 123 E HA -0.185 4.165 4.350 0.000 0.000 0.195 123 E C 0.684 177.023 176.600 -0.435 0.000 0.992 123 E CA 1.447 57.528 56.400 -0.531 0.000 0.804 123 E CB -0.043 28.985 29.700 -1.120 0.000 0.741 123 E HN 0.434 nan 8.360 nan 0.000 0.458 124 W N -0.959 120.452 121.300 0.185 0.000 2.991 124 W HA 0.347 5.007 4.660 0.000 0.000 0.391 124 W C 1.599 178.172 176.519 0.090 0.000 1.054 124 W CA -0.381 57.063 57.345 0.165 0.000 1.856 124 W CB 0.432 29.951 29.460 0.097 0.000 1.132 124 W HN -0.136 nan 8.180 nan 0.000 0.601 125 S N 0.263 116.060 115.700 0.161 0.000 2.522 125 S HA -0.013 4.457 4.470 0.000 0.000 0.227 125 S C 0.687 175.027 174.600 -0.433 0.000 0.986 125 S CA 0.688 58.781 58.200 -0.178 0.000 0.929 125 S CB -0.268 62.676 63.200 -0.428 0.000 0.769 125 S HN 0.245 nan 8.310 nan 0.000 0.529 126 F N 0.947 120.964 119.950 0.111 0.000 2.683 126 F HA 0.439 4.966 4.527 -0.000 0.000 0.306 126 F C 0.273 176.099 175.800 0.044 0.000 1.102 126 F CA -0.881 57.163 58.000 0.072 0.000 1.244 126 F CB 0.139 39.177 39.000 0.063 0.000 1.029 126 F HN 0.052 nan 8.300 nan 0.000 0.545 127 I N -0.720 119.953 120.570 0.172 0.000 2.404 127 I HA 0.720 4.890 4.170 0.000 0.000 0.293 127 I C -0.037 176.062 176.117 -0.029 0.000 0.992 127 I CA -0.791 60.516 61.300 0.011 0.000 1.149 127 I CB 1.754 39.701 38.000 -0.088 0.000 1.315 127 I HN -0.021 nan 8.210 nan 0.000 0.446 128 S N 2.955 118.617 115.700 -0.062 0.000 2.537 128 S HA 0.400 4.870 4.470 0.000 0.000 0.301 128 S C 0.663 175.222 174.600 -0.068 0.000 1.092 128 S CA -0.609 57.563 58.200 -0.047 0.000 1.048 128 S CB 1.814 65.003 63.200 -0.019 0.000 1.053 128 S HN 0.697 nan 8.310 nan 0.000 0.501 129 S N 2.010 117.685 115.700 -0.042 0.000 2.383 129 S HA -0.142 4.328 4.470 0.000 0.000 0.229 129 S C 2.068 176.671 174.600 0.005 0.000 1.030 129 S CA 1.584 59.779 58.200 -0.007 0.000 1.002 129 S CB -0.654 62.585 63.200 0.066 0.000 0.829 129 S HN 0.847 nan 8.310 nan 0.000 0.467 130 S N 1.196 116.895 115.700 -0.001 0.000 2.359 130 S HA -0.027 4.444 4.470 0.000 0.000 0.224 130 S C 1.779 176.383 174.600 0.006 0.000 1.035 130 S CA 0.951 59.154 58.200 0.005 0.000 1.018 130 S CB -0.441 62.755 63.200 -0.006 0.000 0.876 130 S HN 0.471 nan 8.310 nan 0.000 0.448 131 L N 1.017 122.231 121.223 -0.016 0.000 2.093 131 L HA -0.051 4.289 4.340 0.000 0.000 0.208 131 L C 2.435 179.291 176.870 -0.023 0.000 1.085 131 L CA 1.148 55.977 54.840 -0.019 0.000 0.755 131 L CB -0.421 41.610 42.059 -0.046 0.000 0.904 131 L HN 0.263 nan 8.230 nan 0.000 0.435 132 V N 0.064 119.943 119.914 -0.059 0.000 2.287 132 V HA -0.343 3.777 4.120 0.000 0.000 0.248 132 V C 2.469 178.595 176.094 0.053 0.000 1.053 132 V CA 1.855 64.133 62.300 -0.036 0.000 1.027 132 V CB -0.489 31.306 31.823 -0.047 0.000 0.646 132 V HN 0.441 nan 8.190 nan 0.000 0.447 133 K N -0.404 120.031 120.400 0.060 0.000 2.025 133 K HA -0.222 4.098 4.320 0.000 0.000 0.207 133 K C 2.269 178.912 176.600 0.071 0.000 1.049 133 K CA 1.672 58.007 56.287 0.079 0.000 0.933 133 K CB -0.216 32.330 32.500 0.076 0.000 0.714 133 K HN 0.551 nan 8.250 nan 0.000 0.438 134 E N 0.844 121.094 120.200 0.084 0.000 2.058 134 E HA -0.199 4.151 4.350 0.000 0.000 0.194 134 E C 1.949 178.678 176.600 0.215 0.000 0.997 134 E CA 1.389 57.883 56.400 0.157 0.000 0.801 134 E CB 0.115 29.896 29.700 0.134 0.000 0.746 134 E HN 0.021 nan 8.360 nan 0.000 0.450 135 V N 1.278 121.277 119.914 0.141 0.000 2.295 135 V HA -0.284 3.836 4.120 0.000 0.000 0.246 135 V C 2.506 178.683 176.094 0.138 0.000 1.049 135 V CA 1.890 64.277 62.300 0.145 0.000 1.024 135 V CB -0.877 31.012 31.823 0.111 0.000 0.648 135 V HN 0.457 nan 8.190 nan 0.000 0.447 136 A N 0.072 122.960 122.820 0.114 0.000 1.883 136 A HA -0.235 4.085 4.320 0.000 0.000 0.217 136 A C 2.334 179.937 177.584 0.033 0.000 1.186 136 A CA 1.830 53.927 52.037 0.099 0.000 0.624 136 A CB -0.533 18.537 19.000 0.117 0.000 0.822 136 A HN 0.522 nan 8.150 nan 0.000 0.444 137 R N -1.145 119.335 120.500 -0.033 0.000 2.241 137 R HA -0.066 4.274 4.340 0.000 0.000 0.224 137 R C 0.363 176.449 176.300 -0.357 0.000 1.101 137 R CA 1.072 57.052 56.100 -0.201 0.000 0.995 137 R CB -0.216 29.912 30.300 -0.287 0.000 0.870 137 R HN 0.616 nan 8.270 nan 0.000 0.463 138 H N 0.696 119.785 119.070 0.032 0.000 2.472 138 H HA 0.166 4.723 4.556 0.000 0.000 0.287 138 H C -0.122 175.227 175.328 0.035 0.000 1.112 138 H CA -0.089 55.976 56.048 0.028 0.000 1.021 138 H CB 0.343 30.119 29.762 0.024 0.000 1.635 138 H HN 0.196 nan 8.280 nan 0.000 0.559 139 Q N -0.538 119.316 119.800 0.091 0.000 2.487 139 Q HA -0.118 4.222 4.340 0.000 0.000 0.279 139 Q C 0.430 176.488 176.000 0.096 0.000 1.228 139 Q CA 0.686 56.539 55.803 0.082 0.000 0.873 139 Q CB -1.545 27.236 28.738 0.072 0.000 1.260 139 Q HN 0.576 nan 8.270 nan 0.000 0.471 140 G N 0.196 109.064 108.800 0.114 0.000 2.441 140 G HA2 0.449 4.409 3.960 0.000 0.000 0.334 140 G HA3 0.449 4.409 3.960 0.000 0.000 0.334 140 G C -1.131 173.851 174.900 0.137 0.000 1.161 140 G CA -0.438 44.734 45.100 0.120 0.000 0.935 140 G HN 0.105 nan 8.290 nan 0.000 0.488 141 D N 0.370 120.853 120.400 0.138 0.000 2.316 141 D HA 0.236 4.877 4.640 0.000 0.000 0.245 141 D C 1.011 177.436 176.300 0.207 0.000 1.171 141 D CA -0.409 53.679 54.000 0.146 0.000 0.856 141 D CB 1.423 42.281 40.800 0.098 0.000 1.090 141 D HN 0.288 nan 8.370 nan 0.000 0.476 142 V N 1.060 121.115 119.914 0.236 0.000 3.159 142 V HA 0.159 4.279 4.120 0.000 0.000 0.333 142 V C 1.519 177.752 176.094 0.231 0.000 1.424 142 V CA -0.107 62.425 62.300 0.387 0.000 1.125 142 V CB -0.161 31.889 31.823 0.378 0.000 1.075 142 V HN 0.417 nan 8.190 nan 0.000 0.482 143 T N 0.799 115.353 114.554 -0.000 0.000 2.699 143 T HA -0.287 4.063 4.350 0.000 0.000 0.268 143 T C 1.650 176.249 174.700 -0.168 0.000 1.036 143 T CA 2.906 64.821 62.100 -0.309 0.000 1.147 143 T CB -0.526 68.040 68.868 -0.503 0.000 0.862 143 T HN 0.829 nan 8.240 nan 0.000 0.446 144 H N 0.557 119.465 119.070 -0.269 0.000 2.422 144 H HA -0.050 4.506 4.556 0.000 0.000 0.298 144 H C 1.304 176.461 175.328 -0.285 0.000 1.098 144 H CA 1.364 57.204 56.048 -0.347 0.000 1.315 144 H CB -0.529 28.878 29.762 -0.592 0.000 1.382 144 H HN 0.505 nan 8.280 nan 0.000 0.523 145 F N -0.440 119.520 119.950 0.016 0.000 2.765 145 F HA 0.243 4.769 4.527 0.000 0.000 0.302 145 F C 0.088 175.725 175.800 -0.273 0.000 1.111 145 F CA -0.134 57.785 58.000 -0.136 0.000 1.359 145 F CB 0.421 39.444 39.000 0.037 0.000 1.097 145 F HN -0.041 nan 8.300 nan 0.000 0.577 146 L N -0.217 120.973 121.223 -0.055 0.000 2.370 146 L HA 0.513 4.853 4.340 0.000 0.000 0.266 146 L C -2.579 174.247 176.870 -0.074 0.000 1.002 146 L CA -2.457 52.351 54.840 -0.053 0.000 0.818 146 L CB 1.768 43.862 42.059 0.058 0.000 1.325 146 L HN -0.345 nan 8.230 nan 0.000 0.418 147 P HA 0.021 nan 4.420 nan 0.000 0.269 147 P C 0.236 177.544 177.300 0.014 0.000 1.215 147 P CA -0.178 62.897 63.100 -0.041 0.000 0.780 147 P CB 0.824 32.505 31.700 -0.032 0.000 0.898 148 E N 3.283 123.496 120.200 0.022 0.000 2.130 148 E HA -0.293 4.057 4.350 0.000 0.000 0.196 148 E C 1.527 178.181 176.600 0.090 0.000 0.998 148 E CA 2.063 58.510 56.400 0.078 0.000 0.806 148 E CB -0.691 29.042 29.700 0.056 0.000 0.738 148 E HN 0.457 nan 8.360 nan 0.000 0.459 149 N N 0.154 118.879 118.700 0.042 0.000 2.166 149 N HA -0.147 4.593 4.740 0.000 0.000 0.186 149 N C 1.820 177.345 175.510 0.025 0.000 1.019 149 N CA 1.894 54.961 53.050 0.027 0.000 0.856 149 N CB -0.606 37.884 38.487 0.006 0.000 0.993 149 N HN 0.206 nan 8.380 nan 0.000 0.426 150 V N 1.440 121.365 119.914 0.018 0.000 2.427 150 V HA -0.182 3.938 4.120 0.000 0.000 0.248 150 V C 2.613 178.765 176.094 0.095 0.000 1.051 150 V CA 1.660 63.956 62.300 -0.007 0.000 1.048 150 V CB -1.072 30.727 31.823 -0.041 0.000 0.666 150 V HN 0.510 nan 8.190 nan 0.000 0.456 151 H N -0.034 119.052 119.070 0.027 0.000 2.319 151 H HA -0.193 4.364 4.556 0.000 0.000 0.299 151 H C 2.424 177.796 175.328 0.072 0.000 1.092 151 H CA 1.775 57.859 56.048 0.059 0.000 1.302 151 H CB 0.274 30.064 29.762 0.046 0.000 1.373 151 H HN 0.359 nan 8.280 nan 0.000 0.497 152 Q N 0.367 120.138 119.800 -0.048 0.000 2.084 152 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 152 Q C 2.500 178.488 176.000 -0.019 0.000 0.978 152 Q CA 1.166 56.907 55.803 -0.103 0.000 0.844 152 Q CB -0.527 28.195 28.738 -0.027 0.000 0.898 152 Q HN 0.570 nan 8.270 nan 0.000 0.426 153 A N 0.779 123.635 122.820 0.060 0.000 1.930 153 A HA -0.136 4.184 4.320 0.000 0.000 0.217 153 A C 2.122 179.866 177.584 0.266 0.000 1.175 153 A CA 1.149 53.284 52.037 0.163 0.000 0.627 153 A CB -0.536 18.575 19.000 0.184 0.000 0.815 153 A HN 0.318 nan 8.150 nan 0.000 0.443 154 L N -0.646 120.741 121.223 0.273 0.000 2.056 154 L HA -0.082 4.258 4.340 0.000 0.000 0.207 154 L C 2.416 179.341 176.870 0.093 0.000 1.078 154 L CA 2.021 57.043 54.840 0.303 0.000 0.749 154 L CB -0.521 41.719 42.059 0.300 0.000 0.901 154 L HN 0.430 nan 8.230 nan 0.000 0.433 155 M N -0.938 118.664 119.600 0.003 0.000 2.117 155 M HA -0.178 4.302 4.480 0.000 0.000 0.262 155 M C 2.292 178.575 176.300 -0.029 0.000 1.065 155 M CA 1.854 57.128 55.300 -0.044 0.000 1.114 155 M CB -0.565 31.953 32.600 -0.137 0.000 1.361 155 M HN 0.423 nan 8.290 nan 0.000 0.408 156 A N 0.297 123.106 122.820 -0.018 0.000 1.902 156 A HA -0.215 4.105 4.320 0.000 0.000 0.217 156 A C 2.084 179.645 177.584 -0.039 0.000 1.181 156 A CA 2.078 54.105 52.037 -0.018 0.000 0.623 156 A CB -0.569 18.433 19.000 0.003 0.000 0.818 156 A HN 0.341 nan 8.150 nan 0.000 0.443 157 K N 0.050 120.416 120.400 -0.056 0.000 2.097 157 K HA 0.014 4.334 4.320 0.000 0.000 0.206 157 K C 1.523 178.043 176.600 -0.132 0.000 1.049 157 K CA 1.464 57.659 56.287 -0.155 0.000 0.933 157 K CB -0.452 31.833 32.500 -0.358 0.000 0.717 157 K HN 0.468 nan 8.250 nan 0.000 0.442 158 L N 0.065 121.236 121.223 -0.086 0.000 2.509 158 L HA 0.247 4.588 4.340 0.000 0.000 0.222 158 L C 1.098 177.936 176.870 -0.053 0.000 1.123 158 L CA -0.102 54.694 54.840 -0.072 0.000 0.856 158 L CB -0.374 41.658 42.059 -0.046 0.000 0.985 158 L HN 0.151 nan 8.230 nan 0.000 0.456 159 A N 0.000 122.793 122.820 -0.045 0.000 2.254 159 A HA 0.000 4.320 4.320 0.000 0.000 0.244 159 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 159 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486