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 3mzv_1_B DATA FIRST_RESID 10 DATA SEQUENCE PHDRLAQALA EDMAAVNALI RERMSSEHAP RIPEVTAHLI EAGGKRLRPM DATA SEQUENCE LTLAAARLVG YGGPFHVHLA ATVEFIHTAT LLHDDVVDES RQRRGRPTAN DATA SEQUENCE LLWDNKSSVL VGDYLFARSF QLMTDTGNMR VMEILANASA VIAEGEVLQL DATA SEQUENCE TAAQNLATTE DIYLRVIRGK TAALFSAATE VGGIIGGAPE DQVQALFDYG DATA SEQUENCE DALGIAFQIV DDLLDYGGKS AEIGKNTGDD FRERKLTMPV IKAVALADEA DATA SEQUENCE ERAFWKRVIE KGDQQDGDLE HAMALMTKHG TLEATRLAAI GWTDTARKAL DATA SEQUENCE AKLPDHPLRQ MLDDLADYVV ERVRE 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.160 177.300 -0.233 0.000 1.155 10 P CA 0.000 63.022 63.100 -0.131 0.000 0.800 10 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 11 H N 1.192 119.909 119.070 -0.588 0.000 2.321 11 H HA -0.132 4.424 4.556 -0.000 0.000 0.295 11 H C 0.759 175.965 175.328 -0.202 0.000 1.102 11 H CA 2.285 58.067 56.048 -0.443 0.000 1.266 11 H CB 0.063 29.498 29.762 -0.544 0.000 1.363 11 H HN 0.238 nan 8.280 nan 0.000 0.492 12 D N 0.193 120.600 120.400 0.012 0.000 2.149 12 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 12 D C 2.486 178.761 176.300 -0.041 0.000 0.972 12 D CA 0.237 54.252 54.000 0.025 0.000 0.835 12 D CB -0.066 40.766 40.800 0.052 0.000 0.966 12 D HN 0.301 nan 8.370 nan 0.000 0.476 13 R N 0.414 120.883 120.500 -0.052 0.000 2.073 13 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 13 R C 2.272 178.534 176.300 -0.064 0.000 1.134 13 R CA 0.515 56.588 56.100 -0.045 0.000 0.952 13 R CB -0.596 29.684 30.300 -0.032 0.000 0.850 13 R HN 0.157 nan 8.270 nan 0.000 0.433 14 L N 0.768 121.930 121.223 -0.102 0.000 2.046 14 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 14 L C 2.240 179.029 176.870 -0.134 0.000 1.077 14 L CA 2.072 56.843 54.840 -0.115 0.000 0.747 14 L CB -0.858 41.107 42.059 -0.156 0.000 0.896 14 L HN 0.133 nan 8.230 nan 0.000 0.432 15 A N -1.226 121.481 122.820 -0.188 0.000 1.933 15 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 15 A C 2.189 179.726 177.584 -0.078 0.000 1.175 15 A CA 1.889 53.830 52.037 -0.159 0.000 0.628 15 A CB -0.530 18.379 19.000 -0.151 0.000 0.814 15 A HN 0.655 nan 8.150 nan 0.000 0.444 16 Q N -0.866 118.901 119.800 -0.055 0.000 2.172 16 Q HA 0.062 4.402 4.340 -0.000 0.000 0.200 16 Q C 2.310 178.294 176.000 -0.027 0.000 0.964 16 Q CA 1.113 56.898 55.803 -0.031 0.000 0.855 16 Q CB -0.306 28.420 28.738 -0.020 0.000 0.918 16 Q HN 0.678 nan 8.270 nan 0.000 0.444 17 A N 0.463 123.265 122.820 -0.029 0.000 1.968 17 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 17 A C 1.675 179.254 177.584 -0.009 0.000 1.169 17 A CA 0.885 52.914 52.037 -0.013 0.000 0.638 17 A CB -0.169 18.827 19.000 -0.005 0.000 0.812 17 A HN 0.293 nan 8.150 nan 0.000 0.446 18 L N -0.858 120.349 121.223 -0.027 0.000 2.653 18 L HA 0.191 4.531 4.340 -0.000 0.000 0.231 18 L C 2.434 179.286 176.870 -0.029 0.000 1.153 18 L CA 0.260 55.087 54.840 -0.022 0.000 0.933 18 L CB -0.163 41.871 42.059 -0.042 0.000 1.175 18 L HN 0.377 nan 8.230 nan 0.000 0.473 19 A N 0.915 123.719 122.820 -0.028 0.000 1.892 19 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 19 A C 2.259 179.826 177.584 -0.027 0.000 1.188 19 A CA 2.352 54.372 52.037 -0.028 0.000 0.631 19 A CB -0.334 18.654 19.000 -0.021 0.000 0.822 19 A HN 0.532 nan 8.150 nan 0.000 0.447 20 E N -0.624 119.565 120.200 -0.019 0.000 2.072 20 E HA -0.218 4.131 4.350 -0.000 0.000 0.191 20 E C 1.361 177.944 176.600 -0.029 0.000 0.985 20 E CA 1.319 57.708 56.400 -0.019 0.000 0.801 20 E CB -0.138 29.557 29.700 -0.009 0.000 0.750 20 E HN 0.518 nan 8.360 nan 0.000 0.452 21 D N -0.059 120.328 120.400 -0.022 0.000 2.144 21 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 21 D C 1.798 178.043 176.300 -0.092 0.000 0.978 21 D CA 0.858 54.825 54.000 -0.054 0.000 0.833 21 D CB -0.045 40.749 40.800 -0.009 0.000 0.961 21 D HN 0.252 nan 8.370 nan 0.000 0.470 22 M N 0.314 119.871 119.600 -0.072 0.000 2.319 22 M HA 0.028 4.508 4.480 -0.000 0.000 0.265 22 M C 2.119 178.372 176.300 -0.078 0.000 1.068 22 M CA 0.442 55.692 55.300 -0.082 0.000 1.118 22 M CB -0.805 31.753 32.600 -0.070 0.000 1.395 22 M HN -0.054 nan 8.290 nan 0.000 0.435 23 A N 0.102 122.884 122.820 -0.062 0.000 1.877 23 A HA -0.031 4.288 4.320 -0.000 0.000 0.216 23 A C 2.369 179.910 177.584 -0.071 0.000 1.186 23 A CA 2.070 54.074 52.037 -0.056 0.000 0.620 23 A CB -0.876 18.099 19.000 -0.042 0.000 0.822 23 A HN 0.463 nan 8.150 nan 0.000 0.443 24 A N -0.705 122.065 122.820 -0.083 0.000 1.969 24 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 24 A C 2.218 179.722 177.584 -0.134 0.000 1.169 24 A CA 1.630 53.605 52.037 -0.102 0.000 0.635 24 A CB -0.790 18.145 19.000 -0.108 0.000 0.810 24 A HN 0.344 nan 8.150 nan 0.000 0.445 25 V N 0.976 120.803 119.914 -0.145 0.000 2.237 25 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 25 V C 2.336 178.334 176.094 -0.160 0.000 1.046 25 V CA 2.163 64.363 62.300 -0.167 0.000 1.007 25 V CB -0.994 30.730 31.823 -0.165 0.000 0.638 25 V HN 0.550 nan 8.190 nan 0.000 0.445 26 N N 0.694 119.319 118.700 -0.125 0.000 2.060 26 N HA -0.227 4.513 4.740 -0.000 0.000 0.195 26 N C 1.856 177.314 175.510 -0.088 0.000 1.028 26 N CA 1.990 54.978 53.050 -0.103 0.000 0.861 26 N CB -0.691 37.755 38.487 -0.069 0.000 1.029 26 N HN 0.520 nan 8.380 nan 0.000 0.428 27 A N 0.698 123.470 122.820 -0.078 0.000 1.902 27 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 27 A C 2.252 179.802 177.584 -0.057 0.000 1.181 27 A CA 1.076 53.078 52.037 -0.059 0.000 0.623 27 A CB -0.732 18.233 19.000 -0.058 0.000 0.818 27 A HN 0.222 nan 8.150 nan 0.000 0.443 28 L N -0.092 121.076 121.223 -0.093 0.000 2.093 28 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 28 L C 2.256 179.120 176.870 -0.010 0.000 1.085 28 L CA 1.356 56.147 54.840 -0.081 0.000 0.755 28 L CB -0.445 41.513 42.059 -0.169 0.000 0.904 28 L HN 0.442 nan 8.230 nan 0.000 0.435 29 I N -0.614 119.897 120.570 -0.098 0.000 2.127 29 I HA -0.378 3.791 4.170 -0.000 0.000 0.241 29 I C 2.968 179.144 176.117 0.098 0.000 1.075 29 I CA 1.605 62.823 61.300 -0.137 0.000 1.334 29 I CB -0.577 37.202 38.000 -0.368 0.000 1.040 29 I HN 0.311 nan 8.210 nan 0.000 0.405 30 R N 0.783 121.302 120.500 0.031 0.000 2.081 30 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 30 R C 2.008 178.356 176.300 0.081 0.000 1.131 30 R CA 1.830 57.965 56.100 0.057 0.000 0.960 30 R CB -1.492 28.820 30.300 0.020 0.000 0.856 30 R HN 0.625 nan 8.270 nan 0.000 0.436 31 E N -0.108 120.131 120.200 0.065 0.000 2.047 31 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 31 E C 1.764 178.418 176.600 0.090 0.000 0.987 31 E CA 1.000 57.435 56.400 0.059 0.000 0.799 31 E CB 0.028 29.745 29.700 0.028 0.000 0.752 31 E HN 0.399 nan 8.360 nan 0.000 0.449 32 R N 0.340 120.930 120.500 0.150 0.000 2.246 32 R HA 0.035 4.375 4.340 -0.000 0.000 0.199 32 R C 2.195 178.548 176.300 0.087 0.000 0.984 32 R CA 0.818 56.982 56.100 0.106 0.000 1.015 32 R CB -0.393 29.972 30.300 0.109 0.000 0.930 32 R HN 0.496 nan 8.270 nan 0.000 0.475 33 M N -0.014 119.729 119.600 0.239 0.000 2.618 33 M HA 0.129 4.609 4.480 -0.000 0.000 0.240 33 M C 0.415 176.854 176.300 0.232 0.000 1.123 33 M CA 0.215 55.666 55.300 0.251 0.000 1.060 33 M CB 0.034 32.831 32.600 0.328 0.000 1.535 33 M HN -0.143 nan 8.290 nan 0.000 0.507 34 S N 1.167 116.970 115.700 0.172 0.000 2.592 34 S HA 0.422 4.892 4.470 -0.000 0.000 0.271 34 S C -0.032 174.643 174.600 0.124 0.000 1.326 34 S CA -0.357 57.906 58.200 0.105 0.000 1.024 34 S CB 1.490 64.728 63.200 0.064 0.000 0.921 34 S HN 0.432 nan 8.310 nan 0.000 0.527 35 S N 0.225 115.924 115.700 -0.001 0.000 2.619 35 S HA 0.279 4.749 4.470 -0.000 0.000 0.280 35 S C 0.388 174.923 174.600 -0.108 0.000 1.150 35 S CA -0.412 57.745 58.200 -0.071 0.000 0.978 35 S CB 1.413 64.431 63.200 -0.303 0.000 1.041 35 S HN 0.965 nan 8.310 nan 0.000 0.485 36 E N 3.083 123.176 120.200 -0.178 0.000 2.285 36 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 36 E C 0.320 176.715 176.600 -0.343 0.000 0.997 36 E CA 0.848 57.065 56.400 -0.304 0.000 0.845 36 E CB -0.111 29.326 29.700 -0.440 0.000 0.782 36 E HN 0.804 nan 8.360 nan 0.000 0.491 37 H N -0.220 118.830 119.070 -0.033 0.000 2.874 37 H HA 0.439 4.995 4.556 -0.000 0.000 0.264 37 H C -0.160 175.130 175.328 -0.064 0.000 1.007 37 H CA 0.652 56.678 56.048 -0.038 0.000 1.207 37 H CB 1.506 31.253 29.762 -0.025 0.000 1.487 37 H HN 0.208 nan 8.280 nan 0.000 0.505 38 A N 2.339 125.148 122.820 -0.019 0.000 3.127 38 A HA 0.328 4.648 4.320 -0.000 0.000 0.319 38 A C -1.848 175.661 177.584 -0.125 0.000 1.104 38 A CA -1.050 50.937 52.037 -0.083 0.000 0.802 38 A CB 0.910 19.822 19.000 -0.146 0.000 1.193 38 A HN -0.097 nan 8.150 nan 0.000 0.479 39 P HA -0.237 nan 4.420 nan 0.000 0.218 39 P C 1.433 178.682 177.300 -0.086 0.000 1.148 39 P CA 0.907 63.969 63.100 -0.063 0.000 0.822 39 P CB 0.170 31.859 31.700 -0.019 0.000 0.784 40 R N 0.136 120.570 120.500 -0.110 0.000 2.154 40 R HA -0.156 4.184 4.340 -0.000 0.000 0.248 40 R C 2.378 178.506 176.300 -0.286 0.000 1.155 40 R CA 1.342 57.323 56.100 -0.199 0.000 0.979 40 R CB -1.062 29.097 30.300 -0.235 0.000 0.869 40 R HN 0.152 nan 8.270 nan 0.000 0.452 41 I N 1.014 121.429 120.570 -0.259 0.000 2.076 41 I HA -0.217 3.953 4.170 -0.000 0.000 0.237 41 I C -0.724 175.299 176.117 -0.156 0.000 1.059 41 I CA 1.459 62.596 61.300 -0.271 0.000 1.317 41 I CB -0.926 36.806 38.000 -0.445 0.000 1.037 41 I HN 0.250 nan 8.210 nan 0.000 0.398 42 P HA -0.152 nan 4.420 nan 0.000 0.219 42 P C 1.279 178.578 177.300 -0.001 0.000 1.150 42 P CA 1.540 64.636 63.100 -0.007 0.000 0.814 42 P CB -0.035 31.673 31.700 0.013 0.000 0.787 43 E N -0.064 120.120 120.200 -0.027 0.000 2.049 43 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 43 E C 2.145 178.745 176.600 0.001 0.000 1.007 43 E CA 1.532 57.954 56.400 0.037 0.000 0.809 43 E CB -0.653 29.093 29.700 0.076 0.000 0.749 43 E HN -0.002 nan 8.360 nan 0.000 0.450 44 V N 0.860 120.589 119.914 -0.307 0.000 2.343 44 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 44 V C 2.264 178.335 176.094 -0.039 0.000 1.051 44 V CA 2.206 64.239 62.300 -0.446 0.000 1.036 44 V CB -0.785 30.611 31.823 -0.712 0.000 0.654 44 V HN 0.377 nan 8.190 nan 0.000 0.451 45 T N 0.479 115.028 114.554 -0.009 0.000 2.708 45 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 45 T C 2.133 176.898 174.700 0.109 0.000 1.037 45 T CA 1.508 63.655 62.100 0.080 0.000 1.146 45 T CB -0.546 68.393 68.868 0.118 0.000 0.865 45 T HN 0.559 nan 8.240 nan 0.000 0.435 46 A N 1.624 124.509 122.820 0.108 0.000 1.884 46 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 46 A C 2.056 179.727 177.584 0.145 0.000 1.197 46 A CA 2.586 54.692 52.037 0.115 0.000 0.637 46 A CB -1.289 17.783 19.000 0.121 0.000 0.827 46 A HN 0.722 nan 8.150 nan 0.000 0.450 47 H N -1.474 117.670 119.070 0.124 0.000 2.456 47 H HA -0.035 4.521 4.556 -0.000 0.000 0.296 47 H C 1.649 177.056 175.328 0.132 0.000 1.079 47 H CA 1.575 57.724 56.048 0.169 0.000 1.322 47 H CB -0.037 29.924 29.762 0.332 0.000 1.388 47 H HN 0.352 nan 8.280 nan 0.000 0.538 48 L N -0.439 120.861 121.223 0.129 0.000 2.202 48 L HA 0.120 4.460 4.340 -0.000 0.000 0.205 48 L C 1.892 178.775 176.870 0.020 0.000 1.083 48 L CA 1.116 55.993 54.840 0.062 0.000 0.790 48 L CB -0.255 41.864 42.059 0.100 0.000 0.942 48 L HN 0.372 nan 8.230 nan 0.000 0.452 49 I N -0.811 119.779 120.570 0.034 0.000 2.400 49 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 49 I C 1.621 177.742 176.117 0.008 0.000 1.109 49 I CA 0.570 61.884 61.300 0.024 0.000 1.425 49 I CB -0.029 37.983 38.000 0.021 0.000 1.094 49 I HN 0.122 nan 8.210 nan 0.000 0.425 50 E N 1.056 121.257 120.200 0.002 0.000 2.516 50 E HA 0.018 4.368 4.350 -0.000 0.000 0.199 50 E C 0.918 177.497 176.600 -0.036 0.000 1.069 50 E CA 0.169 56.565 56.400 -0.007 0.000 0.876 50 E CB 0.002 29.707 29.700 0.008 0.000 0.843 50 E HN 0.359 nan 8.360 nan 0.000 0.530 51 A N 0.396 123.182 122.820 -0.057 0.000 3.163 51 A HA 0.582 4.902 4.320 -0.000 0.000 0.283 51 A C 0.957 178.530 177.584 -0.018 0.000 1.412 51 A CA 0.229 52.226 52.037 -0.068 0.000 1.053 51 A CB -0.905 18.018 19.000 -0.127 0.000 1.082 51 A HN 0.219 nan 8.150 nan 0.000 0.639 52 G N -0.475 108.324 108.800 -0.003 0.000 2.645 52 G HA2 0.417 4.377 3.960 -0.000 0.000 0.246 52 G HA3 0.417 4.377 3.960 -0.000 0.000 0.246 52 G C 0.784 175.706 174.900 0.037 0.000 1.322 52 G CA 0.021 45.130 45.100 0.014 0.000 0.898 52 G HN 2.664 nan 8.290 nan 0.000 0.573 53 G N -2.046 106.784 108.800 0.050 0.000 3.069 53 G HA2 0.366 4.325 3.960 -0.000 0.000 0.686 53 G HA3 0.366 4.325 3.960 -0.000 0.000 0.686 53 G C 0.181 175.125 174.900 0.073 0.000 1.161 53 G CA 0.651 45.802 45.100 0.086 0.000 0.804 53 G HN 1.063 nan 8.290 nan 0.000 0.608 54 K N 1.367 121.822 120.400 0.092 0.000 2.432 54 K HA 0.033 4.353 4.320 -0.000 0.000 0.196 54 K C 1.565 178.366 176.600 0.335 0.000 1.038 54 K CA 0.593 56.939 56.287 0.099 0.000 0.986 54 K CB -0.110 32.425 32.500 0.059 0.000 0.782 54 K HN 0.772 nan 8.250 nan 0.000 0.485 55 R N 0.266 120.845 120.500 0.132 0.000 3.516 55 R HA -0.197 4.143 4.340 -0.000 0.000 0.271 55 R C 1.010 177.285 176.300 -0.043 0.000 1.098 55 R CA 0.349 56.466 56.100 0.027 0.000 0.732 55 R CB -2.740 27.577 30.300 0.028 0.000 1.152 55 R HN 0.254 nan 8.270 nan 0.000 0.455 56 L N -0.031 121.149 121.223 -0.070 0.000 2.083 56 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 56 L C 2.633 179.290 176.870 -0.355 0.000 1.083 56 L CA 1.991 56.722 54.840 -0.181 0.000 0.752 56 L CB -0.248 41.674 42.059 -0.229 0.000 0.899 56 L HN 0.334 nan 8.230 nan 0.000 0.433 57 R N -0.078 120.143 120.500 -0.466 0.000 2.062 57 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 57 R C -0.377 175.748 176.300 -0.293 0.000 1.136 57 R CA 1.486 57.278 56.100 -0.513 0.000 0.948 57 R CB -1.538 28.428 30.300 -0.556 0.000 0.845 57 R HN 0.370 nan 8.270 nan 0.000 0.430 58 P HA -0.147 nan 4.420 nan 0.000 0.218 58 P C 1.144 178.362 177.300 -0.135 0.000 1.149 58 P CA 1.510 64.517 63.100 -0.155 0.000 0.817 58 P CB -0.062 31.553 31.700 -0.143 0.000 0.785 59 M N -1.008 118.502 119.600 -0.150 0.000 2.149 59 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 59 M C 2.351 178.590 176.300 -0.102 0.000 1.064 59 M CA 1.588 56.811 55.300 -0.129 0.000 1.102 59 M CB -0.843 31.656 32.600 -0.168 0.000 1.369 59 M HN -0.082 nan 8.290 nan 0.000 0.408 60 L N -0.631 120.515 121.223 -0.128 0.000 2.083 60 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 60 L C 2.491 179.334 176.870 -0.045 0.000 1.083 60 L CA 1.290 56.083 54.840 -0.079 0.000 0.752 60 L CB -0.806 41.175 42.059 -0.130 0.000 0.899 60 L HN 0.321 nan 8.230 nan 0.000 0.433 61 T N 0.184 114.702 114.554 -0.059 0.000 2.737 61 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 61 T C 1.974 176.691 174.700 0.028 0.000 1.038 61 T CA 1.093 63.182 62.100 -0.018 0.000 1.144 61 T CB -0.223 68.629 68.868 -0.028 0.000 0.866 61 T HN 0.164 nan 8.240 nan 0.000 0.434 62 L N 0.902 122.143 121.223 0.030 0.000 2.012 62 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 62 L C 3.089 180.008 176.870 0.082 0.000 1.073 62 L CA 1.470 56.382 54.840 0.120 0.000 0.748 62 L CB -0.793 41.296 42.059 0.049 0.000 0.891 62 L HN 0.246 nan 8.230 nan 0.000 0.431 63 A N 0.001 122.824 122.820 0.006 0.000 1.902 63 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 63 A C 2.541 180.089 177.584 -0.060 0.000 1.181 63 A CA 1.881 53.899 52.037 -0.031 0.000 0.623 63 A CB -0.766 18.206 19.000 -0.046 0.000 0.818 63 A HN 0.422 nan 8.150 nan 0.000 0.443 64 A N -0.200 122.595 122.820 -0.041 0.000 1.877 64 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 64 A C 2.526 180.073 177.584 -0.062 0.000 1.186 64 A CA 2.204 54.209 52.037 -0.053 0.000 0.620 64 A CB -1.057 17.932 19.000 -0.019 0.000 0.822 64 A HN 1.062 nan 8.150 nan 0.000 0.443 65 A N -0.516 122.288 122.820 -0.028 0.000 1.877 65 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 65 A C 2.230 179.786 177.584 -0.046 0.000 1.186 65 A CA 1.470 53.483 52.037 -0.041 0.000 0.620 65 A CB -0.439 18.576 19.000 0.025 0.000 0.822 65 A HN 0.394 nan 8.150 nan 0.000 0.443 66 R N -0.937 119.522 120.500 -0.068 0.000 2.115 66 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 66 R C 2.006 178.119 176.300 -0.312 0.000 1.111 66 R CA 1.182 57.202 56.100 -0.134 0.000 0.976 66 R CB -1.165 29.088 30.300 -0.077 0.000 0.870 66 R HN 0.531 nan 8.270 nan 0.000 0.445 67 L N 1.304 122.320 121.223 -0.345 0.000 2.131 67 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 67 L C 1.871 178.561 176.870 -0.300 0.000 1.092 67 L CA 1.549 56.094 54.840 -0.492 0.000 0.759 67 L CB -0.296 41.598 42.059 -0.275 0.000 0.903 67 L HN 0.036 nan 8.230 nan 0.000 0.435 68 V N -2.661 117.156 119.914 -0.161 0.000 3.577 68 V HA 0.518 4.638 4.120 -0.000 0.000 0.294 68 V C 1.336 177.404 176.094 -0.043 0.000 1.317 68 V CA 0.291 62.542 62.300 -0.081 0.000 1.169 68 V CB -0.862 30.928 31.823 -0.055 0.000 1.011 68 V HN 0.619 nan 8.190 nan 0.000 0.426 69 G N -0.615 108.146 108.800 -0.065 0.000 2.132 69 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.234 69 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.234 69 G C -0.235 174.675 174.900 0.017 0.000 0.989 69 G CA 0.187 45.276 45.100 -0.018 0.000 0.676 69 G HN 0.829 nan 8.290 nan 0.000 0.522 70 Y N 1.215 121.424 120.300 -0.151 0.000 2.359 70 Y HA 0.473 5.022 4.550 -0.000 0.000 0.330 70 Y C 1.370 177.132 175.900 -0.230 0.000 1.143 70 Y CA 0.410 58.402 58.100 -0.180 0.000 1.318 70 Y CB 1.389 39.715 38.460 -0.224 0.000 1.234 70 Y HN 0.122 nan 8.280 nan 0.000 0.522 71 G N 2.559 110.967 108.800 -0.654 0.000 3.088 71 G HA2 0.439 4.399 3.960 -0.000 0.000 0.217 71 G HA3 0.439 4.399 3.960 -0.000 0.000 0.217 71 G C 0.400 174.880 174.900 -0.699 0.000 1.159 71 G CA 0.306 45.085 45.100 -0.536 0.000 0.760 71 G HN 1.314 nan 8.290 nan 0.000 0.550 72 G N 0.173 108.144 108.800 -1.382 0.000 2.592 72 G HA2 0.012 3.972 3.960 -0.000 0.000 0.684 72 G HA3 0.012 3.972 3.960 -0.000 0.000 0.684 72 G C -1.932 172.597 174.900 -0.619 0.000 1.291 72 G CA -0.112 44.580 45.100 -0.680 0.000 0.891 72 G HN 0.078 nan 8.290 nan 0.000 0.544 73 P HA 0.305 nan 4.420 nan 0.000 0.264 73 P C 1.030 178.427 177.300 0.160 0.000 1.259 73 P CA 0.317 63.331 63.100 -0.143 0.000 0.841 73 P CB 0.155 31.634 31.700 -0.369 0.000 1.232 74 F N 0.819 121.043 119.950 0.455 0.000 2.811 74 F HA 0.009 4.535 4.527 -0.000 0.000 0.301 74 F C 2.501 178.500 175.800 0.331 0.000 1.151 74 F CA 0.202 58.345 58.000 0.238 0.000 1.412 74 F CB -0.931 38.076 39.000 0.012 0.000 1.113 74 F HN 0.100 nan 8.300 nan 0.000 0.579 75 H N -1.621 117.706 119.070 0.429 0.000 2.457 75 H HA -0.023 4.532 4.556 -0.000 0.000 0.294 75 H C 2.057 177.490 175.328 0.176 0.000 1.064 75 H CA 1.358 57.541 56.048 0.226 0.000 1.330 75 H CB -1.181 28.722 29.762 0.236 0.000 1.395 75 H HN 0.190 nan 8.280 nan 0.000 0.541 76 V N 1.981 121.724 119.914 -0.285 0.000 2.295 76 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 76 V C 2.419 178.487 176.094 -0.044 0.000 1.049 76 V CA 2.291 64.451 62.300 -0.233 0.000 1.024 76 V CB -0.798 30.872 31.823 -0.254 0.000 0.648 76 V HN 0.438 nan 8.190 nan 0.000 0.447 77 H N -0.066 119.015 119.070 0.018 0.000 2.319 77 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 77 H C 2.146 177.470 175.328 -0.007 0.000 1.092 77 H CA 1.809 57.886 56.048 0.048 0.000 1.302 77 H CB -0.562 29.287 29.762 0.145 0.000 1.373 77 H HN 0.279 nan 8.280 nan 0.000 0.497 78 L N -0.323 120.984 121.223 0.139 0.000 2.056 78 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 78 L C 2.729 179.587 176.870 -0.020 0.000 1.078 78 L CA 0.929 55.787 54.840 0.029 0.000 0.749 78 L CB -0.600 41.478 42.059 0.032 0.000 0.901 78 L HN 0.349 nan 8.230 nan 0.000 0.433 79 A N 0.190 122.990 122.820 -0.033 0.000 1.908 79 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 79 A C 2.540 180.052 177.584 -0.120 0.000 1.181 79 A CA 1.821 53.808 52.037 -0.083 0.000 0.627 79 A CB -0.711 18.227 19.000 -0.103 0.000 0.818 79 A HN 0.408 nan 8.150 nan 0.000 0.445 80 A N -1.029 121.711 122.820 -0.135 0.000 1.902 80 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 80 A C 2.309 179.807 177.584 -0.143 0.000 1.181 80 A CA 2.328 54.230 52.037 -0.226 0.000 0.623 80 A CB -1.271 17.604 19.000 -0.208 0.000 0.818 80 A HN 0.440 nan 8.150 nan 0.000 0.443 81 T N -0.363 114.189 114.554 -0.004 0.000 2.746 81 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 81 T C 1.872 176.588 174.700 0.026 0.000 1.039 81 T CA 1.501 63.626 62.100 0.042 0.000 1.142 81 T CB -0.458 68.328 68.868 -0.137 0.000 0.866 81 T HN 0.145 nan 8.240 nan 0.000 0.444 82 V N 1.347 121.246 119.914 -0.024 0.000 2.332 82 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 82 V C 2.593 178.699 176.094 0.020 0.000 1.055 82 V CA 2.010 64.305 62.300 -0.009 0.000 1.038 82 V CB -0.548 31.238 31.823 -0.060 0.000 0.651 82 V HN 0.434 nan 8.190 nan 0.000 0.450 83 E N -0.284 119.891 120.200 -0.043 0.000 2.072 83 E HA -0.158 4.191 4.350 -0.000 0.000 0.190 83 E C 1.902 178.531 176.600 0.049 0.000 0.982 83 E CA 1.265 57.644 56.400 -0.035 0.000 0.803 83 E CB -0.286 29.312 29.700 -0.170 0.000 0.755 83 E HN 0.497 nan 8.360 nan 0.000 0.453 84 F N 0.536 120.503 119.950 0.028 0.000 2.095 84 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 84 F C 2.132 177.989 175.800 0.095 0.000 1.104 84 F CA 1.148 59.172 58.000 0.039 0.000 1.232 84 F CB -0.545 38.452 39.000 -0.005 0.000 0.987 84 F HN 0.092 nan 8.300 nan 0.000 0.475 85 I N -1.085 119.679 120.570 0.322 0.000 2.226 85 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 85 I C 2.501 178.760 176.117 0.237 0.000 1.100 85 I CA 1.739 63.234 61.300 0.326 0.000 1.374 85 I CB -0.566 37.628 38.000 0.323 0.000 1.057 85 I HN 0.145 nan 8.210 nan 0.000 0.413 86 H N 0.844 119.978 119.070 0.107 0.000 2.353 86 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 86 H C 2.207 177.579 175.328 0.073 0.000 1.090 86 H CA 2.333 58.422 56.048 0.068 0.000 1.327 86 H CB -0.288 29.489 29.762 0.026 0.000 1.383 86 H HN 0.138 nan 8.280 nan 0.000 0.508 87 T N 0.334 114.894 114.554 0.010 0.000 2.737 87 T HA -0.104 4.245 4.350 -0.000 0.000 0.265 87 T C 2.271 176.948 174.700 -0.038 0.000 1.038 87 T CA 1.384 63.457 62.100 -0.045 0.000 1.144 87 T CB -0.776 68.143 68.868 0.085 0.000 0.866 87 T HN 0.544 nan 8.240 nan 0.000 0.434 88 A N 1.441 124.269 122.820 0.014 0.000 1.908 88 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 88 A C 2.558 180.000 177.584 -0.237 0.000 1.181 88 A CA 2.224 54.192 52.037 -0.116 0.000 0.627 88 A CB -1.379 17.591 19.000 -0.051 0.000 0.818 88 A HN 0.475 nan 8.150 nan 0.000 0.445 89 T N 0.470 114.949 114.554 -0.126 0.000 2.720 89 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 89 T C 1.801 176.472 174.700 -0.049 0.000 1.037 89 T CA 1.529 63.582 62.100 -0.079 0.000 1.144 89 T CB -0.392 68.477 68.868 0.002 0.000 0.864 89 T HN 0.387 nan 8.240 nan 0.000 0.444 90 L N 0.211 121.363 121.223 -0.118 0.000 2.027 90 L HA -0.037 4.303 4.340 -0.000 0.000 0.206 90 L C 2.512 179.390 176.870 0.013 0.000 1.074 90 L CA 1.090 55.883 54.840 -0.078 0.000 0.745 90 L CB -0.613 41.348 42.059 -0.164 0.000 0.898 90 L HN 0.242 nan 8.230 nan 0.000 0.433 91 L N -0.996 120.241 121.223 0.023 0.000 2.042 91 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 91 L C 2.576 179.565 176.870 0.198 0.000 1.076 91 L CA 1.503 56.406 54.840 0.105 0.000 0.749 91 L CB -0.672 41.450 42.059 0.105 0.000 0.893 91 L HN 0.346 nan 8.230 nan 0.000 0.432 92 H N -1.719 117.353 119.070 0.004 0.000 2.395 92 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 92 H C 1.702 177.031 175.328 0.001 0.000 1.070 92 H CA 0.836 56.881 56.048 -0.004 0.000 1.356 92 H CB 0.215 29.961 29.762 -0.028 0.000 1.401 92 H HN 0.298 nan 8.280 nan 0.000 0.524 93 D N 0.479 120.955 120.400 0.126 0.000 2.218 93 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 93 D C 1.451 177.788 176.300 0.062 0.000 0.976 93 D CA 0.985 55.030 54.000 0.074 0.000 0.853 93 D CB -0.105 40.731 40.800 0.060 0.000 0.939 93 D HN 0.284 nan 8.370 nan 0.000 0.481 94 D N -1.037 119.406 120.400 0.072 0.000 2.249 94 D HA -0.035 4.605 4.640 -0.000 0.000 0.205 94 D C 2.217 178.550 176.300 0.056 0.000 0.962 94 D CA 0.212 54.252 54.000 0.066 0.000 0.860 94 D CB 0.099 40.949 40.800 0.083 0.000 0.955 94 D HN 0.113 nan 8.370 nan 0.000 0.505 95 V N 0.601 120.545 119.914 0.050 0.000 2.307 95 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 95 V C 2.637 178.735 176.094 0.007 0.000 1.045 95 V CA 0.994 63.306 62.300 0.020 0.000 1.024 95 V CB -0.473 31.339 31.823 -0.018 0.000 0.651 95 V HN 0.040 nan 8.190 nan 0.000 0.449 96 V N 1.992 121.910 119.914 0.006 0.000 2.231 96 V HA -0.283 3.836 4.120 -0.000 0.000 0.248 96 V C 1.990 178.089 176.094 0.009 0.000 1.054 96 V CA 2.559 64.860 62.300 0.002 0.000 1.015 96 V CB -0.843 30.986 31.823 0.009 0.000 0.638 96 V HN 0.927 nan 8.190 nan 0.000 0.444 97 D N -1.180 119.232 120.400 0.020 0.000 2.325 97 D HA 0.076 4.716 4.640 -0.000 0.000 0.225 97 D C 0.496 176.808 176.300 0.020 0.000 1.096 97 D CA -0.078 53.933 54.000 0.019 0.000 0.844 97 D CB -0.513 40.301 40.800 0.023 0.000 0.925 97 D HN 0.483 nan 8.370 nan 0.000 0.513 98 E N -0.368 119.845 120.200 0.022 0.000 2.197 98 E HA -0.186 4.163 4.350 -0.000 0.000 0.184 98 E C -0.893 175.725 176.600 0.029 0.000 1.439 98 E CA 0.397 56.812 56.400 0.024 0.000 0.688 98 E CB -1.501 28.209 29.700 0.015 0.000 1.090 98 E HN 0.217 nan 8.360 nan 0.000 0.341 99 S N -0.339 115.383 115.700 0.038 0.000 2.537 99 S HA 0.566 5.035 4.470 -0.000 0.000 0.275 99 S C 1.548 176.175 174.600 0.046 0.000 1.272 99 S CA 0.013 58.238 58.200 0.040 0.000 1.050 99 S CB 1.568 64.796 63.200 0.046 0.000 0.961 99 S HN 0.541 nan 8.310 nan 0.000 0.496 100 R N 1.954 122.477 120.500 0.038 0.000 2.140 100 R HA 0.169 4.508 4.340 -0.000 0.000 0.213 100 R C 0.858 177.186 176.300 0.047 0.000 1.059 100 R CA 1.109 57.231 56.100 0.036 0.000 1.000 100 R CB -0.782 29.532 30.300 0.023 0.000 0.910 100 R HN 0.841 nan 8.270 nan 0.000 0.455 101 Q N -0.962 118.867 119.800 0.048 0.000 2.394 101 Q HA 0.616 4.955 4.340 -0.000 0.000 0.273 101 Q C -1.207 174.827 176.000 0.058 0.000 1.089 101 Q CA -1.053 54.782 55.803 0.054 0.000 0.812 101 Q CB 2.090 30.851 28.738 0.038 0.000 1.353 101 Q HN 0.278 nan 8.270 nan 0.000 0.438 102 R N 0.606 121.145 120.500 0.065 0.000 2.514 102 R HA 0.568 4.908 4.340 -0.000 0.000 0.296 102 R C -0.806 175.518 176.300 0.041 0.000 1.012 102 R CA 0.550 56.684 56.100 0.058 0.000 0.897 102 R CB 1.400 31.744 30.300 0.073 0.000 1.184 102 R HN 1.031 nan 8.270 nan 0.000 0.440 103 R N 2.250 122.771 120.500 0.035 0.000 3.264 103 R HA -0.180 4.160 4.340 -0.000 0.000 0.251 103 R C 0.889 177.198 176.300 0.016 0.000 0.971 103 R CA 1.897 58.011 56.100 0.024 0.000 0.658 103 R CB -3.078 27.233 30.300 0.019 0.000 1.095 103 R HN 1.815 nan 8.270 nan 0.000 0.443 104 G N -4.012 104.800 108.800 0.019 0.000 2.196 104 G HA2 0.129 4.089 3.960 -0.000 0.000 0.268 104 G HA3 0.129 4.089 3.960 -0.000 0.000 0.268 104 G C 0.542 175.455 174.900 0.021 0.000 0.975 104 G CA 2.066 47.176 45.100 0.017 0.000 0.648 104 G HN 2.491 nan 8.290 nan 0.000 0.538 105 R N 0.441 120.957 120.500 0.027 0.000 2.778 105 R HA 0.890 5.230 4.340 -0.000 0.000 0.277 105 R C -2.594 173.759 176.300 0.088 0.000 0.977 105 R CA -1.237 54.890 56.100 0.044 0.000 0.950 105 R CB 0.488 30.794 30.300 0.010 0.000 1.165 105 R HN 0.251 nan 8.270 nan 0.000 0.474 106 P HA 0.069 nan 4.420 nan 0.000 0.268 106 P C 0.024 177.450 177.300 0.211 0.000 1.205 106 P CA 0.259 63.425 63.100 0.110 0.000 0.771 106 P CB 0.666 32.390 31.700 0.040 0.000 0.858 107 T N -1.027 113.618 114.554 0.151 0.000 2.860 107 T HA 0.337 4.687 4.350 -0.000 0.000 0.299 107 T C 1.581 176.415 174.700 0.224 0.000 1.045 107 T CA -0.054 62.163 62.100 0.194 0.000 1.071 107 T CB 0.509 69.456 68.868 0.132 0.000 0.985 107 T HN 0.405 nan 8.240 nan 0.000 0.537 108 A N 2.297 125.308 122.820 0.318 0.000 1.908 108 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 108 A C 2.369 180.198 177.584 0.409 0.000 1.181 108 A CA 1.674 53.994 52.037 0.471 0.000 0.627 108 A CB -1.064 18.137 19.000 0.334 0.000 0.818 108 A HN 0.988 nan 8.150 nan 0.000 0.445 109 N N 0.456 119.294 118.700 0.230 0.000 2.244 109 N HA -0.124 4.615 4.740 -0.000 0.000 0.183 109 N C 1.794 177.377 175.510 0.122 0.000 1.016 109 N CA 2.079 55.229 53.050 0.166 0.000 0.866 109 N CB -1.068 37.482 38.487 0.106 0.000 0.980 109 N HN 0.469 nan 8.380 nan 0.000 0.430 110 L N 0.655 121.929 121.223 0.085 0.000 1.988 110 L HA 0.066 4.406 4.340 -0.000 0.000 0.207 110 L C 2.820 179.663 176.870 -0.046 0.000 1.071 110 L CA 1.414 56.267 54.840 0.022 0.000 0.744 110 L CB -1.957 40.111 42.059 0.014 0.000 0.893 110 L HN 0.120 nan 8.230 nan 0.000 0.433 111 L N -1.990 119.159 121.223 -0.123 0.000 2.079 111 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 111 L C 2.114 178.673 176.870 -0.519 0.000 1.081 111 L CA 1.831 56.405 54.840 -0.442 0.000 0.752 111 L CB -0.539 41.021 42.059 -0.832 0.000 0.896 111 L HN 0.665 nan 8.230 nan 0.000 0.433 112 W N -1.070 120.195 121.300 -0.059 0.000 4.432 112 W HA 0.226 4.885 4.660 -0.000 0.000 0.381 112 W C -0.052 176.452 176.519 -0.025 0.000 3.372 112 W CA 0.360 57.679 57.345 -0.043 0.000 1.285 112 W CB -0.503 28.930 29.460 -0.044 0.000 2.109 112 W HN 0.070 nan 8.180 nan 0.000 0.373 113 D N -2.017 118.546 120.400 0.271 0.000 2.692 113 D HA 0.111 4.750 4.640 -0.000 0.000 0.290 113 D C 0.038 176.401 176.300 0.105 0.000 1.281 113 D CA -0.565 53.516 54.000 0.134 0.000 0.804 113 D CB 0.159 41.015 40.800 0.094 0.000 1.331 113 D HN -0.242 nan 8.370 nan 0.000 0.432 114 N N -0.293 118.443 118.700 0.061 0.000 2.104 114 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 114 N C 1.868 177.389 175.510 0.017 0.000 1.024 114 N CA 2.568 55.640 53.050 0.035 0.000 0.853 114 N CB -0.594 37.900 38.487 0.012 0.000 1.008 114 N HN 0.676 nan 8.380 nan 0.000 0.424 115 K N 0.807 121.216 120.400 0.014 0.000 2.103 115 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 115 K C 2.472 179.072 176.600 0.000 0.000 1.048 115 K CA 1.754 58.041 56.287 0.000 0.000 0.930 115 K CB -1.074 31.428 32.500 0.003 0.000 0.716 115 K HN 0.217 nan 8.250 nan 0.000 0.444 116 S N 0.571 116.277 115.700 0.010 0.000 2.355 116 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 116 S C 2.495 177.072 174.600 -0.038 0.000 1.031 116 S CA 1.354 59.529 58.200 -0.042 0.000 0.993 116 S CB -0.152 63.005 63.200 -0.071 0.000 0.859 116 S HN 0.664 nan 8.310 nan 0.000 0.453 117 S N 1.243 116.955 115.700 0.021 0.000 2.382 117 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 117 S C 1.990 176.665 174.600 0.126 0.000 1.027 117 S CA 0.970 59.208 58.200 0.064 0.000 0.991 117 S CB -0.404 62.859 63.200 0.104 0.000 0.823 117 S HN 0.304 nan 8.310 nan 0.000 0.469 118 V N 1.989 121.936 119.914 0.055 0.000 2.295 118 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 118 V C 2.144 178.337 176.094 0.167 0.000 1.049 118 V CA 1.555 63.858 62.300 0.004 0.000 1.024 118 V CB -0.669 31.067 31.823 -0.145 0.000 0.648 118 V HN 0.422 nan 8.190 nan 0.000 0.447 119 L N -0.662 120.607 121.223 0.077 0.000 2.156 119 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 119 L C 2.393 179.322 176.870 0.099 0.000 1.095 119 L CA 0.681 55.567 54.840 0.078 0.000 0.770 119 L CB -0.486 41.584 42.059 0.018 0.000 0.914 119 L HN 0.183 nan 8.230 nan 0.000 0.439 120 V N 0.128 120.075 119.914 0.055 0.000 2.379 120 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 120 V C 2.628 178.793 176.094 0.118 0.000 1.044 120 V CA 1.923 64.251 62.300 0.046 0.000 1.036 120 V CB -1.074 30.714 31.823 -0.058 0.000 0.664 120 V HN 0.540 nan 8.190 nan 0.000 0.453 121 G N -0.236 108.638 108.800 0.123 0.000 2.440 121 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.218 121 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.218 121 G C 1.237 176.163 174.900 0.043 0.000 1.154 121 G CA 1.099 46.194 45.100 -0.007 0.000 0.767 121 G HN 0.496 nan 8.290 nan 0.000 0.552 122 D N -0.553 119.961 120.400 0.190 0.000 2.117 122 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 122 D C 1.947 178.360 176.300 0.187 0.000 0.987 122 D CA 0.729 54.846 54.000 0.196 0.000 0.829 122 D CB -0.414 40.501 40.800 0.191 0.000 0.961 122 D HN 0.352 nan 8.370 nan 0.000 0.460 123 Y N 1.509 121.835 120.300 0.045 0.000 2.114 123 Y HA -0.200 4.350 4.550 -0.000 0.000 0.282 123 Y C 2.249 178.109 175.900 -0.066 0.000 1.165 123 Y CA 1.430 59.526 58.100 -0.008 0.000 1.148 123 Y CB -0.383 38.059 38.460 -0.029 0.000 0.972 123 Y HN -0.069 nan 8.280 nan 0.000 0.504 124 L N -1.735 119.493 121.223 0.008 0.000 2.056 124 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 124 L C 2.348 179.090 176.870 -0.213 0.000 1.078 124 L CA 1.483 56.198 54.840 -0.208 0.000 0.749 124 L CB -0.864 41.207 42.059 0.021 0.000 0.901 124 L HN 0.240 nan 8.230 nan 0.000 0.433 125 F N 0.983 120.858 119.950 -0.123 0.000 2.095 125 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 125 F C 2.536 178.340 175.800 0.008 0.000 1.104 125 F CA 1.557 59.548 58.000 -0.015 0.000 1.232 125 F CB -0.084 38.915 39.000 -0.003 0.000 0.987 125 F HN 0.011 nan 8.300 nan 0.000 0.475 126 A N 0.715 123.500 122.820 -0.058 0.000 1.877 126 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 126 A C 2.289 179.712 177.584 -0.268 0.000 1.186 126 A CA 1.588 53.532 52.037 -0.156 0.000 0.620 126 A CB -0.715 18.212 19.000 -0.120 0.000 0.822 126 A HN 0.351 nan 8.150 nan 0.000 0.443 127 R N 0.321 120.551 120.500 -0.451 0.000 2.127 127 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 127 R C 2.622 178.661 176.300 -0.434 0.000 1.134 127 R CA 1.683 57.480 56.100 -0.506 0.000 0.975 127 R CB -0.864 28.992 30.300 -0.739 0.000 0.865 127 R HN 0.763 nan 8.270 nan 0.000 0.447 128 S N 0.073 115.484 115.700 -0.482 0.000 2.383 128 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 128 S C 1.956 176.323 174.600 -0.388 0.000 1.026 128 S CA 0.803 58.794 58.200 -0.349 0.000 0.981 128 S CB -0.439 62.625 63.200 -0.226 0.000 0.818 128 S HN 0.190 nan 8.310 nan 0.000 0.472 129 F N 2.077 121.806 119.950 -0.368 0.000 2.186 129 F HA 0.094 4.621 4.527 -0.000 0.000 0.299 129 F C 2.918 178.604 175.800 -0.191 0.000 1.090 129 F CA 1.254 59.081 58.000 -0.289 0.000 1.307 129 F CB -0.612 38.168 39.000 -0.366 0.000 1.019 129 F HN 0.298 nan 8.300 nan 0.000 0.489 130 Q N 0.303 120.065 119.800 -0.064 0.000 2.061 130 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 130 Q C 2.269 178.230 176.000 -0.065 0.000 0.984 130 Q CA 1.729 57.491 55.803 -0.068 0.000 0.846 130 Q CB -0.400 28.277 28.738 -0.101 0.000 0.902 130 Q HN 0.414 nan 8.270 nan 0.000 0.421 131 L N 0.691 121.864 121.223 -0.084 0.000 2.042 131 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 131 L C 2.178 179.041 176.870 -0.011 0.000 1.076 131 L CA 1.863 56.695 54.840 -0.013 0.000 0.749 131 L CB -0.525 41.538 42.059 0.007 0.000 0.893 131 L HN 0.349 nan 8.230 nan 0.000 0.432 132 M N -0.882 118.646 119.600 -0.119 0.000 2.144 132 M HA -0.233 4.246 4.480 -0.000 0.000 0.260 132 M C 2.123 178.332 176.300 -0.152 0.000 1.067 132 M CA 2.375 57.574 55.300 -0.169 0.000 1.095 132 M CB -1.500 30.936 32.600 -0.273 0.000 1.365 132 M HN 0.600 nan 8.290 nan 0.000 0.406 133 T N -2.149 112.342 114.554 -0.104 0.000 2.915 133 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 133 T C 1.180 175.797 174.700 -0.139 0.000 1.071 133 T CA 1.515 63.555 62.100 -0.099 0.000 1.132 133 T CB -0.496 68.341 68.868 -0.052 0.000 0.878 133 T HN 0.254 nan 8.240 nan 0.000 0.479 134 D N 2.077 122.405 120.400 -0.119 0.000 2.218 134 D HA -0.073 4.567 4.640 -0.000 0.000 0.204 134 D C 2.441 178.443 176.300 -0.497 0.000 0.976 134 D CA 1.788 55.706 54.000 -0.136 0.000 0.853 134 D CB -0.593 40.241 40.800 0.056 0.000 0.939 134 D HN 0.756 nan 8.370 nan 0.000 0.481 135 T N -3.300 110.833 114.554 -0.702 0.000 3.055 135 T HA 0.134 4.484 4.350 -0.000 0.000 0.265 135 T C 1.863 176.098 174.700 -0.775 0.000 1.111 135 T CA 1.001 62.317 62.100 -1.306 0.000 1.118 135 T CB -0.122 68.250 68.868 -0.828 0.000 0.909 135 T HN 0.199 nan 8.240 nan 0.000 0.501 136 G N 1.687 110.243 108.800 -0.408 0.000 2.186 136 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.266 136 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.266 136 G C 0.079 174.873 174.900 -0.177 0.000 0.982 136 G CA 0.300 45.263 45.100 -0.229 0.000 0.670 136 G HN 0.759 nan 8.290 nan 0.000 0.533 137 N N 0.763 119.340 118.700 -0.205 0.000 2.485 137 N HA 0.398 5.138 4.740 -0.000 0.000 0.243 137 N C 1.900 177.353 175.510 -0.095 0.000 0.987 137 N CA 0.026 52.994 53.050 -0.136 0.000 0.940 137 N CB 0.443 38.841 38.487 -0.147 0.000 1.122 137 N HN 0.451 nan 8.380 nan 0.000 0.509 138 M N 2.719 122.282 119.600 -0.063 0.000 2.175 138 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 138 M C 1.913 178.201 176.300 -0.021 0.000 1.063 138 M CA 1.017 56.297 55.300 -0.034 0.000 1.119 138 M CB -0.145 32.440 32.600 -0.024 0.000 1.377 138 M HN 0.325 nan 8.290 nan 0.000 0.415 139 R N 1.512 121.996 120.500 -0.028 0.000 2.083 139 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 139 R C 2.283 178.577 176.300 -0.010 0.000 1.137 139 R CA 2.465 58.554 56.100 -0.018 0.000 0.951 139 R CB -0.594 29.691 30.300 -0.025 0.000 0.851 139 R HN 0.567 nan 8.270 nan 0.000 0.434 140 V N -1.767 118.130 119.914 -0.029 0.000 2.548 140 V HA -0.145 3.974 4.120 -0.000 0.000 0.249 140 V C 2.199 178.288 176.094 -0.009 0.000 1.055 140 V CA 1.552 63.837 62.300 -0.025 0.000 1.065 140 V CB -0.531 31.258 31.823 -0.056 0.000 0.681 140 V HN 0.268 nan 8.190 nan 0.000 0.462 141 M N 0.086 119.681 119.600 -0.007 0.000 2.086 141 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 141 M C 2.486 178.878 176.300 0.152 0.000 1.067 141 M CA 2.325 57.659 55.300 0.057 0.000 1.116 141 M CB -0.610 32.027 32.600 0.062 0.000 1.348 141 M HN 0.431 nan 8.290 nan 0.000 0.407 142 E N 1.339 121.592 120.200 0.089 0.000 2.077 142 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 142 E C 1.781 178.441 176.600 0.101 0.000 0.989 142 E CA 1.424 57.875 56.400 0.086 0.000 0.800 142 E CB -0.222 29.503 29.700 0.042 0.000 0.746 142 E HN 0.548 nan 8.360 nan 0.000 0.452 143 I N 0.604 121.225 120.570 0.085 0.000 2.179 143 I HA -0.297 3.872 4.170 -0.000 0.000 0.242 143 I C 2.573 178.772 176.117 0.138 0.000 1.088 143 I CA 0.863 62.221 61.300 0.096 0.000 1.357 143 I CB -0.205 37.841 38.000 0.076 0.000 1.051 143 I HN 0.117 nan 8.210 nan 0.000 0.409 144 L N 0.177 121.487 121.223 0.145 0.000 2.156 144 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 144 L C 2.800 179.906 176.870 0.392 0.000 1.095 144 L CA 0.978 55.932 54.840 0.190 0.000 0.770 144 L CB -0.639 41.439 42.059 0.033 0.000 0.914 144 L HN 0.224 nan 8.230 nan 0.000 0.439 145 A N 0.654 123.740 122.820 0.443 0.000 1.877 145 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 145 A C 2.035 179.737 177.584 0.196 0.000 1.186 145 A CA 2.200 54.422 52.037 0.309 0.000 0.620 145 A CB -0.796 18.266 19.000 0.103 0.000 0.822 145 A HN 0.485 nan 8.150 nan 0.000 0.443 146 N N 0.205 118.996 118.700 0.151 0.000 2.069 146 N HA -0.122 4.617 4.740 -0.000 0.000 0.191 146 N C 1.732 177.318 175.510 0.125 0.000 1.031 146 N CA 2.163 55.279 53.050 0.111 0.000 0.852 146 N CB -0.359 38.182 38.487 0.090 0.000 1.018 146 N HN 0.360 nan 8.380 nan 0.000 0.423 147 A N -0.476 122.437 122.820 0.155 0.000 1.940 147 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 147 A C 2.339 180.012 177.584 0.149 0.000 1.176 147 A CA 1.962 54.087 52.037 0.146 0.000 0.631 147 A CB -0.873 18.219 19.000 0.153 0.000 0.814 147 A HN 0.405 nan 8.150 nan 0.000 0.446 148 S N -0.149 115.678 115.700 0.211 0.000 2.368 148 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 148 S C 2.312 176.958 174.600 0.076 0.000 1.029 148 S CA 1.117 59.437 58.200 0.200 0.000 0.988 148 S CB -0.462 62.991 63.200 0.422 0.000 0.838 148 S HN 0.808 nan 8.310 nan 0.000 0.462 149 A N 1.208 124.073 122.820 0.075 0.000 1.877 149 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 149 A C 2.336 179.936 177.584 0.026 0.000 1.186 149 A CA 1.530 53.584 52.037 0.028 0.000 0.620 149 A CB -0.973 18.047 19.000 0.033 0.000 0.822 149 A HN 0.336 nan 8.150 nan 0.000 0.443 150 V N 0.222 120.163 119.914 0.046 0.000 2.407 150 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 150 V C 2.401 178.511 176.094 0.027 0.000 1.055 150 V CA 1.954 64.276 62.300 0.037 0.000 1.049 150 V CB -0.674 31.181 31.823 0.054 0.000 0.662 150 V HN 0.564 nan 8.190 nan 0.000 0.455 151 I N 0.353 120.945 120.570 0.038 0.000 2.142 151 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 151 I C 2.700 178.825 176.117 0.014 0.000 1.078 151 I CA 1.629 62.948 61.300 0.032 0.000 1.343 151 I CB -0.657 37.375 38.000 0.053 0.000 1.046 151 I HN 0.289 nan 8.210 nan 0.000 0.405 152 A N 0.184 123.004 122.820 0.000 0.000 1.908 152 A HA -0.296 4.023 4.320 -0.000 0.000 0.218 152 A C 2.320 179.902 177.584 -0.004 0.000 1.181 152 A CA 2.136 54.167 52.037 -0.009 0.000 0.627 152 A CB -0.751 18.229 19.000 -0.033 0.000 0.818 152 A HN 0.537 nan 8.150 nan 0.000 0.445 153 E N -0.606 119.593 120.200 -0.002 0.000 2.077 153 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 153 E C 2.076 178.675 176.600 -0.002 0.000 0.989 153 E CA 1.090 57.489 56.400 -0.001 0.000 0.800 153 E CB -0.445 29.256 29.700 0.002 0.000 0.746 153 E HN 0.515 nan 8.360 nan 0.000 0.452 154 G N 0.690 109.488 108.800 -0.004 0.000 2.418 154 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 154 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 154 G C 1.310 176.207 174.900 -0.006 0.000 1.158 154 G CA 0.841 45.934 45.100 -0.013 0.000 0.771 154 G HN 0.322 nan 8.290 nan 0.000 0.545 155 E N -0.069 120.133 120.200 0.003 0.000 2.077 155 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 155 E C 2.727 179.332 176.600 0.008 0.000 0.989 155 E CA 0.926 57.332 56.400 0.010 0.000 0.800 155 E CB -0.112 29.599 29.700 0.018 0.000 0.746 155 E HN 0.319 nan 8.360 nan 0.000 0.452 156 V N 1.457 121.373 119.914 0.003 0.000 2.358 156 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 156 V C 2.286 178.382 176.094 0.003 0.000 1.047 156 V CA 1.192 63.493 62.300 0.001 0.000 1.035 156 V CB -0.368 31.454 31.823 -0.003 0.000 0.658 156 V HN 0.220 nan 8.190 nan 0.000 0.452 157 L N 0.210 121.434 121.223 0.002 0.000 2.042 157 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 157 L C 2.492 179.368 176.870 0.011 0.000 1.076 157 L CA 2.252 57.094 54.840 0.004 0.000 0.749 157 L CB -0.872 41.186 42.059 -0.001 0.000 0.893 157 L HN 0.430 nan 8.230 nan 0.000 0.432 158 Q N -0.955 118.852 119.800 0.012 0.000 2.124 158 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 158 Q C 2.267 178.282 176.000 0.025 0.000 0.977 158 Q CA 1.853 57.670 55.803 0.024 0.000 0.850 158 Q CB -0.159 28.594 28.738 0.025 0.000 0.901 158 Q HN 0.611 nan 8.270 nan 0.000 0.429 159 L N 0.136 121.369 121.223 0.016 0.000 2.046 159 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 159 L C 2.715 179.591 176.870 0.010 0.000 1.077 159 L CA 1.774 56.621 54.840 0.012 0.000 0.747 159 L CB -0.692 41.370 42.059 0.007 0.000 0.896 159 L HN 0.461 nan 8.230 nan 0.000 0.432 160 T N -3.185 111.374 114.554 0.009 0.000 2.942 160 T HA -0.007 4.343 4.350 -0.000 0.000 0.265 160 T C 1.863 176.570 174.700 0.011 0.000 1.062 160 T CA 0.716 62.821 62.100 0.008 0.000 1.139 160 T CB -0.227 68.645 68.868 0.006 0.000 0.883 160 T HN 0.278 nan 8.240 nan 0.000 0.468 161 A N 1.758 124.588 122.820 0.018 0.000 2.067 161 A HA 0.587 4.907 4.320 -0.000 0.000 0.219 161 A C 1.626 179.224 177.584 0.023 0.000 1.158 161 A CA 0.661 52.714 52.037 0.025 0.000 0.661 161 A CB -0.986 18.040 19.000 0.042 0.000 0.801 161 A HN 0.811 nan 8.150 nan 0.000 0.452 162 A N -1.659 121.174 122.820 0.022 0.000 2.351 162 A HA 0.471 4.791 4.320 -0.000 0.000 0.257 162 A C 0.746 178.333 177.584 0.005 0.000 1.087 162 A CA 0.377 52.425 52.037 0.019 0.000 0.798 162 A CB 0.005 19.016 19.000 0.019 0.000 1.033 162 A HN 0.568 nan 8.150 nan 0.000 0.488 163 Q N -1.335 118.464 119.800 -0.002 0.000 2.416 163 Q HA -0.212 4.128 4.340 -0.000 0.000 0.235 163 Q C -0.226 175.770 176.000 -0.006 0.000 0.773 163 Q CA 1.294 57.090 55.803 -0.012 0.000 1.286 163 Q CB -1.457 27.272 28.738 -0.016 0.000 1.556 163 Q HN 0.730 nan 8.270 nan 0.000 0.650 164 N N 0.403 119.101 118.700 -0.003 0.000 2.573 164 N HA 0.274 5.013 4.740 -0.000 0.000 0.262 164 N C 0.165 175.668 175.510 -0.012 0.000 1.029 164 N CA -0.314 52.733 53.050 -0.004 0.000 0.882 164 N CB 0.878 39.365 38.487 0.000 0.000 1.204 164 N HN 0.130 nan 8.380 nan 0.000 0.519 165 L N 1.691 122.906 121.223 -0.013 0.000 2.465 165 L HA 0.064 4.404 4.340 -0.000 0.000 0.224 165 L C 1.939 178.787 176.870 -0.036 0.000 1.145 165 L CA 0.676 55.498 54.840 -0.030 0.000 0.834 165 L CB -0.158 41.896 42.059 -0.008 0.000 0.944 165 L HN 0.530 nan 8.230 nan 0.000 0.451 166 A N -0.728 122.080 122.820 -0.019 0.000 2.119 166 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 166 A C 1.203 178.777 177.584 -0.016 0.000 1.152 166 A CA 0.362 52.389 52.037 -0.016 0.000 0.708 166 A CB -0.552 18.444 19.000 -0.006 0.000 0.805 166 A HN 0.291 nan 8.150 nan 0.000 0.460 167 T N 2.563 117.108 114.554 -0.015 0.000 2.866 167 T HA 0.287 4.637 4.350 -0.000 0.000 0.293 167 T C 0.694 175.387 174.700 -0.012 0.000 1.005 167 T CA 0.891 62.989 62.100 -0.003 0.000 1.162 167 T CB 0.089 68.961 68.868 0.007 0.000 0.968 167 T HN 0.604 nan 8.240 nan 0.000 0.530 168 T N 0.782 115.342 114.554 0.010 0.000 2.912 168 T HA 0.367 4.716 4.350 -0.000 0.000 0.280 168 T C 1.240 175.967 174.700 0.046 0.000 0.989 168 T CA -1.073 61.033 62.100 0.010 0.000 0.995 168 T CB 1.344 70.222 68.868 0.017 0.000 1.077 168 T HN 0.552 nan 8.240 nan 0.000 0.531 169 E N 0.343 120.568 120.200 0.042 0.000 2.118 169 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 169 E C 1.398 178.090 176.600 0.152 0.000 0.992 169 E CA 1.405 57.868 56.400 0.106 0.000 0.804 169 E CB -0.112 29.633 29.700 0.075 0.000 0.741 169 E HN 0.623 nan 8.360 nan 0.000 0.458 170 D N 0.674 121.131 120.400 0.095 0.000 2.117 170 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 170 D C 1.958 178.298 176.300 0.068 0.000 0.987 170 D CA 0.824 54.872 54.000 0.080 0.000 0.829 170 D CB -0.189 40.644 40.800 0.056 0.000 0.961 170 D HN 0.183 nan 8.370 nan 0.000 0.460 171 I N -0.047 120.564 120.570 0.069 0.000 2.226 171 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 171 I C 2.294 178.453 176.117 0.070 0.000 1.100 171 I CA 0.875 62.209 61.300 0.056 0.000 1.374 171 I CB -0.274 37.756 38.000 0.050 0.000 1.057 171 I HN 0.016 nan 8.210 nan 0.000 0.413 172 Y N 1.508 121.803 120.300 -0.008 0.000 2.165 172 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 172 Y C 2.300 178.187 175.900 -0.022 0.000 1.155 172 Y CA 1.611 59.704 58.100 -0.012 0.000 1.164 172 Y CB -0.344 38.109 38.460 -0.011 0.000 0.978 172 Y HN 0.078 nan 8.280 nan 0.000 0.513 173 L N 0.960 122.124 121.223 -0.098 0.000 2.083 173 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 173 L C 2.585 179.331 176.870 -0.207 0.000 1.083 173 L CA 2.063 56.781 54.840 -0.203 0.000 0.752 173 L CB -0.866 41.188 42.059 -0.007 0.000 0.899 173 L HN 0.260 nan 8.230 nan 0.000 0.433 174 R N -1.295 119.140 120.500 -0.108 0.000 2.081 174 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 174 R C 2.093 178.324 176.300 -0.115 0.000 1.131 174 R CA 1.720 57.770 56.100 -0.084 0.000 0.960 174 R CB -0.323 29.959 30.300 -0.030 0.000 0.856 174 R HN 0.332 nan 8.270 nan 0.000 0.436 175 V N 1.885 121.717 119.914 -0.137 0.000 2.307 175 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 175 V C 2.238 178.216 176.094 -0.193 0.000 1.045 175 V CA 2.128 64.351 62.300 -0.129 0.000 1.024 175 V CB -0.475 31.293 31.823 -0.093 0.000 0.651 175 V HN 0.529 nan 8.190 nan 0.000 0.449 176 I N -1.036 119.325 120.570 -0.348 0.000 2.439 176 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 176 I C 2.569 178.516 176.117 -0.283 0.000 1.139 176 I CA 1.669 62.759 61.300 -0.350 0.000 1.438 176 I CB -0.547 37.131 38.000 -0.538 0.000 1.085 176 I HN 0.120 nan 8.210 nan 0.000 0.427 177 R N 1.623 121.957 120.500 -0.278 0.000 2.081 177 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 177 R C 2.336 178.552 176.300 -0.141 0.000 1.131 177 R CA 1.746 57.706 56.100 -0.233 0.000 0.960 177 R CB -0.551 29.632 30.300 -0.195 0.000 0.856 177 R HN 0.519 nan 8.270 nan 0.000 0.436 178 G N 0.546 109.285 108.800 -0.101 0.000 2.404 178 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.214 178 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.214 178 G C 1.339 176.219 174.900 -0.033 0.000 1.189 178 G CA 0.477 45.548 45.100 -0.047 0.000 0.789 178 G HN 0.245 nan 8.290 nan 0.000 0.533 179 K N -0.461 119.912 120.400 -0.045 0.000 2.148 179 K HA -0.028 4.291 4.320 -0.000 0.000 0.204 179 K C 1.923 178.529 176.600 0.009 0.000 1.050 179 K CA 1.605 57.886 56.287 -0.010 0.000 0.942 179 K CB 0.090 32.578 32.500 -0.019 0.000 0.724 179 K HN 0.357 nan 8.250 nan 0.000 0.446 180 T N -1.430 113.094 114.554 -0.050 0.000 3.313 180 T HA 0.182 4.532 4.350 -0.000 0.000 0.266 180 T C 1.493 176.098 174.700 -0.159 0.000 0.987 180 T CA 0.312 62.376 62.100 -0.060 0.000 1.086 180 T CB 0.113 68.928 68.868 -0.088 0.000 1.159 180 T HN 0.184 nan 8.240 nan 0.000 0.450 181 A N 1.596 124.257 122.820 -0.265 0.000 1.968 181 A HA 0.380 4.700 4.320 -0.000 0.000 0.217 181 A C 2.472 179.952 177.584 -0.174 0.000 1.169 181 A CA 1.743 53.571 52.037 -0.348 0.000 0.638 181 A CB -0.934 17.823 19.000 -0.405 0.000 0.812 181 A HN 0.488 nan 8.150 nan 0.000 0.446 182 A N -0.506 122.258 122.820 -0.094 0.000 1.940 182 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 182 A C 2.083 179.685 177.584 0.030 0.000 1.176 182 A CA 1.796 53.819 52.037 -0.023 0.000 0.631 182 A CB -0.493 18.522 19.000 0.024 0.000 0.814 182 A HN 0.582 nan 8.150 nan 0.000 0.446 183 L N -2.015 119.254 121.223 0.076 0.000 2.179 183 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 183 L C 2.055 178.973 176.870 0.080 0.000 1.096 183 L CA 1.459 56.355 54.840 0.093 0.000 0.779 183 L CB -0.678 41.445 42.059 0.106 0.000 0.922 183 L HN 0.331 nan 8.230 nan 0.000 0.443 184 F N -0.182 119.663 119.950 -0.175 0.000 2.102 184 F HA -0.204 4.322 4.527 -0.000 0.000 0.298 184 F C 2.868 178.552 175.800 -0.193 0.000 1.105 184 F CA 1.534 59.410 58.000 -0.207 0.000 1.239 184 F CB -1.226 37.608 39.000 -0.275 0.000 0.991 184 F HN 0.272 nan 8.300 nan 0.000 0.474 185 S N 0.110 115.766 115.700 -0.072 0.000 2.368 185 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 185 S C 2.290 176.853 174.600 -0.061 0.000 1.030 185 S CA 0.834 58.852 58.200 -0.302 0.000 0.999 185 S CB -1.161 61.458 63.200 -0.969 0.000 0.844 185 S HN 0.262 nan 8.310 nan 0.000 0.459 186 A N 2.519 125.360 122.820 0.035 0.000 1.883 186 A HA 0.175 4.495 4.320 -0.000 0.000 0.217 186 A C 2.588 180.208 177.584 0.060 0.000 1.186 186 A CA 2.085 54.187 52.037 0.109 0.000 0.624 186 A CB -1.616 17.447 19.000 0.105 0.000 0.822 186 A HN 0.901 nan 8.150 nan 0.000 0.444 187 A N -0.340 122.486 122.820 0.010 0.000 1.883 187 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 187 A C 2.482 180.065 177.584 -0.001 0.000 1.186 187 A CA 2.897 54.917 52.037 -0.027 0.000 0.624 187 A CB -1.466 17.467 19.000 -0.112 0.000 0.822 187 A HN 0.787 nan 8.150 nan 0.000 0.444 188 T N -2.339 112.231 114.554 0.026 0.000 2.812 188 T HA -0.103 4.247 4.350 -0.000 0.000 0.264 188 T C 1.786 176.529 174.700 0.073 0.000 1.042 188 T CA 1.369 63.504 62.100 0.059 0.000 1.140 188 T CB -0.387 68.558 68.868 0.129 0.000 0.870 188 T HN 0.599 nan 8.240 nan 0.000 0.445 189 E N 1.206 121.477 120.200 0.118 0.000 2.058 189 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 189 E C 2.375 179.015 176.600 0.066 0.000 0.997 189 E CA 1.901 58.389 56.400 0.146 0.000 0.801 189 E CB -0.265 29.594 29.700 0.265 0.000 0.746 189 E HN 0.577 nan 8.360 nan 0.000 0.450 190 V N -1.755 118.185 119.914 0.045 0.000 2.667 190 V HA 0.014 4.134 4.120 -0.000 0.000 0.252 190 V C 2.188 178.262 176.094 -0.034 0.000 1.065 190 V CA 1.717 64.017 62.300 0.001 0.000 1.083 190 V CB -1.035 30.785 31.823 -0.004 0.000 0.692 190 V HN 0.298 nan 8.190 nan 0.000 0.468 191 G N 0.866 109.653 108.800 -0.021 0.000 2.402 191 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.216 191 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.216 191 G C 1.561 176.410 174.900 -0.086 0.000 1.162 191 G CA 0.802 45.876 45.100 -0.044 0.000 0.777 191 G HN 0.729 nan 8.290 nan 0.000 0.539 192 G N 1.021 109.794 108.800 -0.046 0.000 2.440 192 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 192 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 192 G C 1.771 176.625 174.900 -0.076 0.000 1.154 192 G CA 0.861 45.931 45.100 -0.049 0.000 0.767 192 G HN 0.446 nan 8.290 nan 0.000 0.552 193 I N -0.080 120.448 120.570 -0.069 0.000 2.252 193 I HA -0.070 4.100 4.170 -0.000 0.000 0.245 193 I C 2.502 178.535 176.117 -0.140 0.000 1.102 193 I CA 0.470 61.724 61.300 -0.078 0.000 1.385 193 I CB -0.122 37.847 38.000 -0.052 0.000 1.064 193 I HN 0.100 nan 8.210 nan 0.000 0.414 194 I N 1.104 121.547 120.570 -0.212 0.000 2.361 194 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 194 I C 2.178 177.922 176.117 -0.621 0.000 1.133 194 I CA 1.327 62.408 61.300 -0.364 0.000 1.413 194 I CB -0.500 37.271 38.000 -0.381 0.000 1.073 194 I HN 0.122 nan 8.210 nan 0.000 0.424 195 G N -0.809 107.686 108.800 -0.508 0.000 2.920 195 G HA2 0.223 4.183 3.960 -0.000 0.000 0.208 195 G HA3 0.223 4.183 3.960 -0.000 0.000 0.208 195 G C 1.281 176.133 174.900 -0.080 0.000 1.159 195 G CA 0.293 45.212 45.100 -0.302 0.000 0.784 195 G HN 0.719 nan 8.290 nan 0.000 0.535 196 G N -0.756 107.990 108.800 -0.089 0.000 2.176 196 G HA2 0.090 4.050 3.960 -0.000 0.000 0.252 196 G HA3 0.090 4.050 3.960 -0.000 0.000 0.252 196 G C 0.565 175.452 174.900 -0.022 0.000 1.024 196 G CA 0.316 45.397 45.100 -0.033 0.000 0.755 196 G HN 1.309 nan 8.290 nan 0.000 0.507 197 A N 0.085 122.886 122.820 -0.032 0.000 2.425 197 A HA 0.670 4.990 4.320 -0.000 0.000 0.242 197 A C -0.998 176.580 177.584 -0.011 0.000 1.077 197 A CA -0.584 51.442 52.037 -0.019 0.000 0.781 197 A CB 0.149 19.135 19.000 -0.023 0.000 1.020 197 A HN 0.253 nan 8.150 nan 0.000 0.494 198 P HA 0.028 nan 4.420 nan 0.000 0.266 198 P C 0.529 177.829 177.300 -0.001 0.000 1.193 198 P CA -0.037 63.062 63.100 -0.002 0.000 0.770 198 P CB 0.462 32.163 31.700 0.002 0.000 0.836 199 E N 2.040 122.239 120.200 -0.002 0.000 2.153 199 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 199 E C 1.335 177.939 176.600 0.006 0.000 0.988 199 E CA 1.347 57.745 56.400 -0.003 0.000 0.811 199 E CB -0.480 29.214 29.700 -0.010 0.000 0.746 199 E HN 0.624 nan 8.360 nan 0.000 0.466 200 D N 0.471 120.876 120.400 0.009 0.000 2.178 200 D HA -0.200 4.440 4.640 -0.000 0.000 0.201 200 D C 1.664 177.982 176.300 0.030 0.000 0.980 200 D CA 1.027 55.038 54.000 0.019 0.000 0.842 200 D CB -0.476 40.335 40.800 0.018 0.000 0.948 200 D HN 0.234 nan 8.370 nan 0.000 0.472 201 Q N 0.199 120.013 119.800 0.023 0.000 2.123 201 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 201 Q C 2.598 178.621 176.000 0.040 0.000 0.966 201 Q CA 0.835 56.654 55.803 0.025 0.000 0.845 201 Q CB 0.124 28.867 28.738 0.008 0.000 0.907 201 Q HN 0.181 nan 8.270 nan 0.000 0.439 202 V N 1.074 121.008 119.914 0.033 0.000 2.287 202 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 202 V C 2.301 178.454 176.094 0.098 0.000 1.053 202 V CA 2.184 64.514 62.300 0.050 0.000 1.027 202 V CB -0.594 31.242 31.823 0.022 0.000 0.646 202 V HN 0.341 nan 8.190 nan 0.000 0.447 203 Q N 0.454 120.298 119.800 0.074 0.000 2.124 203 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 203 Q C 2.091 178.202 176.000 0.185 0.000 0.977 203 Q CA 2.157 58.022 55.803 0.103 0.000 0.850 203 Q CB -0.588 28.175 28.738 0.042 0.000 0.901 203 Q HN 0.605 nan 8.270 nan 0.000 0.429 204 A N -0.083 122.818 122.820 0.136 0.000 1.930 204 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 204 A C 2.084 179.781 177.584 0.187 0.000 1.175 204 A CA 1.300 53.425 52.037 0.147 0.000 0.627 204 A CB -0.671 18.385 19.000 0.093 0.000 0.815 204 A HN 0.448 nan 8.150 nan 0.000 0.443 205 L N -2.102 119.219 121.223 0.163 0.000 2.056 205 L HA -0.126 4.213 4.340 -0.000 0.000 0.207 205 L C 2.428 179.443 176.870 0.241 0.000 1.078 205 L CA 1.484 56.429 54.840 0.176 0.000 0.749 205 L CB -0.521 41.603 42.059 0.109 0.000 0.901 205 L HN 0.518 nan 8.230 nan 0.000 0.433 206 F N 1.327 121.337 119.950 0.101 0.000 2.095 206 F HA -0.300 4.227 4.527 -0.000 0.000 0.298 206 F C 2.173 178.038 175.800 0.108 0.000 1.104 206 F CA 1.984 60.038 58.000 0.091 0.000 1.232 206 F CB -0.179 38.857 39.000 0.060 0.000 0.987 206 F HN 0.128 nan 8.300 nan 0.000 0.475 207 D N -0.932 119.650 120.400 0.303 0.000 2.144 207 D HA -0.217 4.423 4.640 -0.000 0.000 0.200 207 D C 1.953 178.329 176.300 0.127 0.000 0.978 207 D CA 1.465 55.596 54.000 0.218 0.000 0.833 207 D CB -0.863 40.093 40.800 0.260 0.000 0.961 207 D HN 0.456 nan 8.370 nan 0.000 0.470 208 Y N 1.583 121.921 120.300 0.063 0.000 2.097 208 Y HA -0.190 4.360 4.550 -0.000 0.000 0.282 208 Y C 2.350 178.263 175.900 0.023 0.000 1.152 208 Y CA 2.318 60.452 58.100 0.056 0.000 1.136 208 Y CB -0.608 37.888 38.460 0.059 0.000 0.975 208 Y HN -0.033 nan 8.280 nan 0.000 0.498 209 G N -0.724 108.052 108.800 -0.040 0.000 2.402 209 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.216 209 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.216 209 G C 1.281 176.029 174.900 -0.254 0.000 1.162 209 G CA 1.071 46.093 45.100 -0.130 0.000 0.777 209 G HN 0.531 nan 8.290 nan 0.000 0.539 210 D N 0.841 121.013 120.400 -0.379 0.000 2.092 210 D HA -0.040 4.600 4.640 -0.000 0.000 0.193 210 D C 2.689 178.767 176.300 -0.369 0.000 0.994 210 D CA 1.796 55.537 54.000 -0.432 0.000 0.828 210 D CB -0.371 40.145 40.800 -0.474 0.000 0.963 210 D HN 0.233 nan 8.370 nan 0.000 0.450 211 A N -0.134 122.569 122.820 -0.196 0.000 1.877 211 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 211 A C 2.241 179.722 177.584 -0.172 0.000 1.186 211 A CA 1.462 53.476 52.037 -0.039 0.000 0.620 211 A CB -1.035 18.111 19.000 0.243 0.000 0.822 211 A HN 0.402 nan 8.150 nan 0.000 0.443 212 L N -0.049 121.000 121.223 -0.291 0.000 2.046 212 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 212 L C 2.431 179.081 176.870 -0.367 0.000 1.077 212 L CA 2.202 56.884 54.840 -0.265 0.000 0.747 212 L CB -0.805 41.039 42.059 -0.359 0.000 0.896 212 L HN 0.324 nan 8.230 nan 0.000 0.432 213 G N -0.553 107.834 108.800 -0.688 0.000 2.402 213 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 213 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 213 G C 1.615 176.099 174.900 -0.693 0.000 1.162 213 G CA 1.015 45.328 45.100 -1.312 0.000 0.777 213 G HN 0.445 nan 8.290 nan 0.000 0.539 214 I N 1.519 121.727 120.570 -0.603 0.000 2.127 214 I HA -0.240 3.929 4.170 -0.000 0.000 0.241 214 I C 3.324 179.211 176.117 -0.384 0.000 1.075 214 I CA 1.169 62.091 61.300 -0.631 0.000 1.334 214 I CB -0.258 37.048 38.000 -1.156 0.000 1.040 214 I HN 0.242 nan 8.210 nan 0.000 0.405 215 A N 0.426 123.113 122.820 -0.222 0.000 1.908 215 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 215 A C 2.271 179.850 177.584 -0.007 0.000 1.181 215 A CA 1.759 53.787 52.037 -0.015 0.000 0.627 215 A CB -1.105 17.942 19.000 0.078 0.000 0.818 215 A HN 0.481 nan 8.150 nan 0.000 0.445 216 F N 0.259 120.073 119.950 -0.226 0.000 2.134 216 F HA -0.201 4.326 4.527 -0.000 0.000 0.299 216 F C 2.480 178.199 175.800 -0.135 0.000 1.097 216 F CA 2.315 60.213 58.000 -0.170 0.000 1.264 216 F CB -0.197 38.633 39.000 -0.283 0.000 1.001 216 F HN 0.318 nan 8.300 nan 0.000 0.479 217 Q N 0.889 120.696 119.800 0.012 0.000 2.079 217 Q HA -0.124 4.215 4.340 -0.000 0.000 0.200 217 Q C 2.049 178.035 176.000 -0.024 0.000 0.974 217 Q CA 2.152 57.938 55.803 -0.029 0.000 0.840 217 Q CB -0.547 28.150 28.738 -0.069 0.000 0.898 217 Q HN 0.614 nan 8.270 nan 0.000 0.430 218 I N -0.567 119.998 120.570 -0.008 0.000 2.208 218 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 218 I C 2.048 178.184 176.117 0.030 0.000 1.097 218 I CA 0.878 62.227 61.300 0.082 0.000 1.363 218 I CB -0.379 37.690 38.000 0.116 0.000 1.051 218 I HN 0.066 nan 8.210 nan 0.000 0.413 219 V N 0.811 120.700 119.914 -0.042 0.000 2.287 219 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 219 V C 2.136 178.167 176.094 -0.106 0.000 1.053 219 V CA 2.100 64.349 62.300 -0.085 0.000 1.027 219 V CB -0.621 31.110 31.823 -0.153 0.000 0.646 219 V HN 0.402 nan 8.190 nan 0.000 0.447 220 D N -0.041 120.262 120.400 -0.162 0.000 2.117 220 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 220 D C 1.919 178.207 176.300 -0.021 0.000 0.987 220 D CA 1.415 55.340 54.000 -0.124 0.000 0.829 220 D CB -0.348 40.361 40.800 -0.151 0.000 0.961 220 D HN 0.442 nan 8.370 nan 0.000 0.460 221 D N 0.038 120.461 120.400 0.038 0.000 2.144 221 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 221 D C 2.119 178.504 176.300 0.143 0.000 0.984 221 D CA 0.244 54.315 54.000 0.118 0.000 0.834 221 D CB -0.281 40.633 40.800 0.190 0.000 0.955 221 D HN 0.155 nan 8.370 nan 0.000 0.465 222 L N 0.577 121.854 121.223 0.091 0.000 2.027 222 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 222 L C 2.036 178.957 176.870 0.085 0.000 1.074 222 L CA 1.429 56.324 54.840 0.091 0.000 0.745 222 L CB -0.680 41.407 42.059 0.046 0.000 0.898 222 L HN -0.008 nan 8.230 nan 0.000 0.433 223 L N -0.615 120.624 121.223 0.026 0.000 2.201 223 L HA -0.188 4.151 4.340 -0.000 0.000 0.212 223 L C 2.077 178.943 176.870 -0.007 0.000 1.105 223 L CA 1.266 56.106 54.840 -0.000 0.000 0.775 223 L CB -0.631 41.403 42.059 -0.041 0.000 0.913 223 L HN 0.327 nan 8.230 nan 0.000 0.440 224 D N -0.663 119.729 120.400 -0.013 0.000 2.218 224 D HA -0.198 4.442 4.640 -0.000 0.000 0.204 224 D C 1.000 177.158 176.300 -0.237 0.000 0.976 224 D CA 1.175 55.105 54.000 -0.116 0.000 0.853 224 D CB 0.102 40.818 40.800 -0.140 0.000 0.939 224 D HN 0.300 nan 8.370 nan 0.000 0.481 225 Y N -1.168 119.140 120.300 0.014 0.000 2.708 225 Y HA 0.360 4.910 4.550 -0.000 0.000 0.287 225 Y C 1.476 177.370 175.900 -0.011 0.000 1.145 225 Y CA 0.064 58.166 58.100 0.004 0.000 1.249 225 Y CB 0.908 39.378 38.460 0.016 0.000 1.152 225 Y HN 0.005 nan 8.280 nan 0.000 0.532 226 G N -0.397 108.450 108.800 0.078 0.000 2.143 226 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.249 226 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.249 226 G C 0.794 175.717 174.900 0.038 0.000 0.981 226 G CA 0.108 45.232 45.100 0.041 0.000 0.665 226 G HN 1.085 nan 8.290 nan 0.000 0.528 227 G N -0.350 108.480 108.800 0.051 0.000 2.752 227 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.234 227 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.234 227 G C 0.883 175.802 174.900 0.031 0.000 1.367 227 G CA 0.807 45.926 45.100 0.032 0.000 0.879 227 G HN 1.137 nan 8.290 nan 0.000 0.563 228 K N 0.032 120.444 120.400 0.019 0.000 2.089 228 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 228 K C 2.751 179.358 176.600 0.011 0.000 1.048 228 K CA 2.745 59.041 56.287 0.014 0.000 0.926 228 K CB -0.593 31.913 32.500 0.009 0.000 0.714 228 K HN 0.929 nan 8.250 nan 0.000 0.448 229 S N -0.272 115.433 115.700 0.009 0.000 2.561 229 S HA 0.149 4.619 4.470 -0.000 0.000 0.225 229 S C 0.828 175.431 174.600 0.005 0.000 0.977 229 S CA 0.620 58.823 58.200 0.004 0.000 0.926 229 S CB -0.121 63.079 63.200 0.000 0.000 0.769 229 S HN 0.490 nan 8.310 nan 0.000 0.533 230 A N 1.334 124.164 122.820 0.017 0.000 2.667 230 A HA -0.172 4.148 4.320 -0.000 0.000 0.298 230 A C 0.187 177.777 177.584 0.010 0.000 1.483 230 A CA 0.864 52.916 52.037 0.024 0.000 0.738 230 A CB -2.382 16.626 19.000 0.014 0.000 1.067 230 A HN 0.864 nan 8.150 nan 0.000 0.451 231 E N 0.378 120.583 120.200 0.008 0.000 2.156 231 E HA 0.685 5.035 4.350 -0.000 0.000 0.279 231 E C 0.041 176.636 176.600 -0.007 0.000 0.965 231 E CA -0.988 55.409 56.400 -0.005 0.000 0.789 231 E CB 1.796 31.492 29.700 -0.007 0.000 1.098 231 E HN 0.582 nan 8.360 nan 0.000 0.397 232 I N 2.789 123.349 120.570 -0.017 0.000 2.529 232 I HA 0.340 4.510 4.170 -0.000 0.000 0.284 232 I C 0.185 176.290 176.117 -0.020 0.000 1.082 232 I CA 0.516 61.803 61.300 -0.023 0.000 1.406 232 I CB 0.638 38.619 38.000 -0.032 0.000 1.405 232 I HN 0.841 nan 8.210 nan 0.000 0.548 233 G N 5.594 114.381 108.800 -0.021 0.000 2.731 233 G HA2 0.196 4.156 3.960 -0.000 0.000 0.309 233 G HA3 0.196 4.156 3.960 -0.000 0.000 0.309 233 G C 0.043 174.932 174.900 -0.019 0.000 1.273 233 G CA -0.156 44.933 45.100 -0.018 0.000 0.798 233 G HN 0.631 nan 8.290 nan 0.000 0.509 234 K N -0.332 120.059 120.400 -0.015 0.000 2.001 234 K HA -0.109 4.210 4.320 -0.000 0.000 0.214 234 K C 0.922 177.511 176.600 -0.018 0.000 1.050 234 K CA 1.775 58.054 56.287 -0.013 0.000 0.934 234 K CB -0.268 32.226 32.500 -0.010 0.000 0.718 234 K HN 0.306 nan 8.250 nan 0.000 0.443 235 N N 1.971 120.657 118.700 -0.023 0.000 2.346 235 N HA 0.001 4.741 4.740 -0.000 0.000 0.225 235 N C -0.318 175.165 175.510 -0.046 0.000 1.144 235 N CA 0.533 53.566 53.050 -0.028 0.000 0.837 235 N CB 0.567 39.037 38.487 -0.028 0.000 1.069 235 N HN 0.462 nan 8.380 nan 0.000 0.487 236 T N -4.069 110.453 114.554 -0.052 0.000 2.888 236 T HA 0.609 4.959 4.350 -0.000 0.000 0.284 236 T C 1.078 175.720 174.700 -0.098 0.000 1.017 236 T CA -0.058 61.987 62.100 -0.091 0.000 1.022 236 T CB 2.405 71.226 68.868 -0.077 0.000 1.013 236 T HN 0.171 nan 8.240 nan 0.000 0.465 237 G N 1.818 110.509 108.800 -0.181 0.000 2.195 237 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.224 237 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.224 237 G C 0.557 175.442 174.900 -0.025 0.000 0.990 237 G CA 0.332 45.371 45.100 -0.102 0.000 0.639 237 G HN 0.690 nan 8.290 nan 0.000 0.514 238 D N 0.996 121.363 120.400 -0.055 0.000 2.117 238 D HA -0.002 4.638 4.640 -0.000 0.000 0.198 238 D C 1.903 178.208 176.300 0.008 0.000 0.982 238 D CA 1.309 55.304 54.000 -0.010 0.000 0.828 238 D CB -0.174 40.620 40.800 -0.010 0.000 0.967 238 D HN 0.378 nan 8.370 nan 0.000 0.464 239 D N -0.288 120.096 120.400 -0.026 0.000 2.144 239 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 239 D C 1.799 178.186 176.300 0.144 0.000 0.978 239 D CA 0.316 54.347 54.000 0.051 0.000 0.833 239 D CB -0.385 40.460 40.800 0.076 0.000 0.961 239 D HN 0.157 nan 8.370 nan 0.000 0.470 240 F N 2.023 121.963 119.950 -0.016 0.000 2.075 240 F HA -0.116 4.410 4.527 -0.000 0.000 0.297 240 F C 2.297 178.150 175.800 0.089 0.000 1.113 240 F CA 1.414 59.501 58.000 0.144 0.000 1.218 240 F CB -0.119 38.975 39.000 0.156 0.000 0.984 240 F HN -0.217 nan 8.300 nan 0.000 0.472 241 R N 0.285 120.819 120.500 0.057 0.000 2.103 241 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 241 R C 1.858 178.114 176.300 -0.073 0.000 1.142 241 R CA 1.861 57.932 56.100 -0.048 0.000 0.960 241 R CB -0.608 29.709 30.300 0.028 0.000 0.858 241 R HN 0.454 nan 8.270 nan 0.000 0.439 242 E N 0.487 120.672 120.200 -0.024 0.000 2.502 242 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 242 E C -0.097 176.488 176.600 -0.025 0.000 1.062 242 E CA -0.015 56.375 56.400 -0.017 0.000 0.867 242 E CB 0.200 29.908 29.700 0.013 0.000 0.888 242 E HN 0.224 nan 8.360 nan 0.000 0.510 243 R N 0.901 121.368 120.500 -0.055 0.000 3.651 243 R HA -0.163 4.177 4.340 -0.000 0.000 0.292 243 R C -0.459 175.852 176.300 0.017 0.000 1.161 243 R CA 0.624 56.691 56.100 -0.055 0.000 0.787 243 R CB -1.939 28.308 30.300 -0.088 0.000 1.249 243 R HN 0.093 nan 8.270 nan 0.000 0.476 244 K N 0.999 121.438 120.400 0.065 0.000 2.326 244 K HA 0.154 4.474 4.320 -0.000 0.000 0.275 244 K C 0.321 176.977 176.600 0.095 0.000 1.018 244 K CA -0.354 55.985 56.287 0.086 0.000 0.962 244 K CB 0.559 33.126 32.500 0.111 0.000 0.953 244 K HN -0.042 nan 8.250 nan 0.000 0.475 245 L N 4.624 125.888 121.223 0.067 0.000 2.328 245 L HA 0.113 4.453 4.340 -0.000 0.000 0.280 245 L C 0.536 177.419 176.870 0.022 0.000 1.111 245 L CA 0.259 55.109 54.840 0.017 0.000 0.909 245 L CB -0.378 41.679 42.059 -0.003 0.000 1.277 245 L HN 0.800 nan 8.230 nan 0.000 0.433 246 T N -1.161 113.364 114.554 -0.048 0.000 2.948 246 T HA 0.318 4.668 4.350 -0.000 0.000 0.285 246 T C 1.369 175.713 174.700 -0.594 0.000 1.019 246 T CA -0.714 61.228 62.100 -0.262 0.000 1.013 246 T CB 1.784 70.679 68.868 0.045 0.000 1.117 246 T HN 0.471 nan 8.240 nan 0.000 0.533 247 M N 1.105 120.034 119.600 -1.119 0.000 2.103 247 M HA -0.077 4.402 4.480 -0.000 0.000 0.255 247 M C -0.954 175.120 176.300 -0.376 0.000 1.074 247 M CA 2.213 57.076 55.300 -0.728 0.000 1.090 247 M CB -1.038 31.239 32.600 -0.538 0.000 1.325 247 M HN 0.511 nan 8.290 nan 0.000 0.403 248 P HA -0.069 nan 4.420 nan 0.000 0.221 248 P C 1.542 178.626 177.300 -0.360 0.000 1.150 248 P CA 1.140 64.077 63.100 -0.271 0.000 0.800 248 P CB -0.141 31.392 31.700 -0.279 0.000 0.787 249 V N -0.068 119.597 119.914 -0.416 0.000 2.283 249 V HA -0.181 3.939 4.120 -0.000 0.000 0.243 249 V C 2.504 178.275 176.094 -0.539 0.000 1.039 249 V CA 1.375 63.357 62.300 -0.530 0.000 1.016 249 V CB -1.121 30.483 31.823 -0.365 0.000 0.650 249 V HN -0.018 nan 8.190 nan 0.000 0.449 250 I N -0.088 120.251 120.570 -0.385 0.000 2.151 250 I HA -0.319 3.850 4.170 -0.000 0.000 0.243 250 I C 2.589 178.529 176.117 -0.294 0.000 1.080 250 I CA 1.848 62.961 61.300 -0.313 0.000 1.339 250 I CB -0.443 37.409 38.000 -0.246 0.000 1.039 250 I HN 0.268 nan 8.210 nan 0.000 0.409 251 K N 0.566 120.806 120.400 -0.266 0.000 2.097 251 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 251 K C 2.227 178.686 176.600 -0.235 0.000 1.049 251 K CA 1.449 57.614 56.287 -0.203 0.000 0.933 251 K CB -0.217 32.193 32.500 -0.149 0.000 0.717 251 K HN 0.348 nan 8.250 nan 0.000 0.442 252 A N 0.844 123.490 122.820 -0.289 0.000 1.929 252 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 252 A C 2.313 179.686 177.584 -0.352 0.000 1.176 252 A CA 0.986 52.886 52.037 -0.228 0.000 0.628 252 A CB -0.432 18.531 19.000 -0.062 0.000 0.816 252 A HN 0.049 nan 8.150 nan 0.000 0.444 253 V N 0.025 119.582 119.914 -0.594 0.000 2.343 253 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 253 V C 3.019 178.973 176.094 -0.233 0.000 1.051 253 V CA 1.851 63.849 62.300 -0.503 0.000 1.036 253 V CB -1.128 30.383 31.823 -0.519 0.000 0.654 253 V HN 0.593 nan 8.190 nan 0.000 0.451 254 A N -0.540 122.145 122.820 -0.225 0.000 2.019 254 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 254 A C 2.043 179.532 177.584 -0.158 0.000 1.164 254 A CA 1.483 53.428 52.037 -0.154 0.000 0.644 254 A CB -0.397 18.521 19.000 -0.136 0.000 0.805 254 A HN 0.547 nan 8.150 nan 0.000 0.449 255 L N -0.723 120.346 121.223 -0.256 0.000 2.607 255 L HA 0.237 4.577 4.340 -0.000 0.000 0.228 255 L C 1.141 177.834 176.870 -0.296 0.000 1.123 255 L CA -0.169 54.458 54.840 -0.355 0.000 0.890 255 L CB -0.187 41.459 42.059 -0.690 0.000 1.103 255 L HN 0.343 nan 8.230 nan 0.000 0.468 256 A N 1.212 123.966 122.820 -0.109 0.000 2.450 256 A HA 0.250 4.570 4.320 -0.000 0.000 0.255 256 A C -0.016 177.627 177.584 0.099 0.000 1.096 256 A CA -0.561 51.541 52.037 0.110 0.000 0.778 256 A CB 0.034 19.192 19.000 0.264 0.000 1.031 256 A HN 0.351 nan 8.150 nan 0.000 0.494 257 D N 1.262 121.741 120.400 0.131 0.000 2.414 257 D HA 0.007 4.647 4.640 -0.000 0.000 0.259 257 D C 0.985 177.343 176.300 0.097 0.000 1.269 257 D CA 0.034 54.090 54.000 0.093 0.000 1.028 257 D CB 0.123 40.973 40.800 0.083 0.000 1.093 257 D HN 0.634 nan 8.370 nan 0.000 0.545 258 E N -0.656 119.586 120.200 0.070 0.000 2.058 258 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 258 E C 1.937 178.582 176.600 0.075 0.000 0.997 258 E CA 1.476 57.915 56.400 0.065 0.000 0.801 258 E CB -0.330 29.397 29.700 0.044 0.000 0.746 258 E HN 0.534 nan 8.360 nan 0.000 0.450 259 A N 0.839 123.697 122.820 0.063 0.000 1.930 259 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 259 A C 1.892 179.523 177.584 0.079 0.000 1.175 259 A CA 1.465 53.534 52.037 0.053 0.000 0.627 259 A CB -0.418 18.596 19.000 0.022 0.000 0.815 259 A HN 0.321 nan 8.150 nan 0.000 0.443 260 E N -0.693 119.572 120.200 0.109 0.000 2.110 260 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 260 E C 2.270 179.043 176.600 0.288 0.000 0.988 260 E CA 1.065 57.562 56.400 0.163 0.000 0.804 260 E CB -0.160 29.691 29.700 0.252 0.000 0.745 260 E HN 0.573 nan 8.360 nan 0.000 0.458 261 R N 0.631 121.300 120.500 0.282 0.000 2.091 261 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 261 R C 2.270 178.703 176.300 0.222 0.000 1.136 261 R CA 1.287 57.566 56.100 0.299 0.000 0.959 261 R CB -0.188 30.218 30.300 0.177 0.000 0.856 261 R HN 0.144 nan 8.270 nan 0.000 0.437 262 A N 0.342 123.248 122.820 0.144 0.000 1.908 262 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 262 A C 1.948 179.580 177.584 0.080 0.000 1.181 262 A CA 1.395 53.489 52.037 0.094 0.000 0.627 262 A CB -0.784 18.255 19.000 0.065 0.000 0.818 262 A HN 0.538 nan 8.150 nan 0.000 0.445 263 F N -0.681 119.226 119.950 -0.072 0.000 2.069 263 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 263 F C 2.001 177.715 175.800 -0.143 0.000 1.113 263 F CA 1.786 59.675 58.000 -0.185 0.000 1.214 263 F CB -0.670 38.099 39.000 -0.384 0.000 0.978 263 F HN 0.390 nan 8.300 nan 0.000 0.474 264 W N 0.882 122.173 121.300 -0.015 0.000 2.363 264 W HA -0.140 4.520 4.660 -0.000 0.000 0.296 264 W C 2.664 179.091 176.519 -0.154 0.000 1.212 264 W CA 1.334 58.604 57.345 -0.125 0.000 1.260 264 W CB -0.491 29.006 29.460 0.061 0.000 1.131 264 W HN -0.052 nan 8.180 nan 0.000 0.530 265 K N 0.742 121.214 120.400 0.120 0.000 2.032 265 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 265 K C 2.199 178.777 176.600 -0.037 0.000 1.048 265 K CA 1.709 58.023 56.287 0.045 0.000 0.927 265 K CB -0.243 32.286 32.500 0.049 0.000 0.712 265 K HN 0.006 nan 8.250 nan 0.000 0.441 266 R N 0.425 120.868 120.500 -0.095 0.000 2.082 266 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 266 R C 2.168 178.361 176.300 -0.177 0.000 1.136 266 R CA 2.214 58.238 56.100 -0.126 0.000 0.935 266 R CB -0.287 29.934 30.300 -0.131 0.000 0.842 266 R HN 0.254 nan 8.270 nan 0.000 0.430 267 V N -1.807 117.918 119.914 -0.314 0.000 2.788 267 V HA 0.005 4.124 4.120 -0.000 0.000 0.251 267 V C 1.945 177.879 176.094 -0.267 0.000 1.068 267 V CA 0.800 62.905 62.300 -0.324 0.000 1.090 267 V CB -0.156 31.407 31.823 -0.433 0.000 0.710 267 V HN 0.185 nan 8.190 nan 0.000 0.467 268 I N 0.156 120.647 120.570 -0.132 0.000 2.900 268 I HA 0.127 4.297 4.170 -0.000 0.000 0.251 268 I C 2.663 178.749 176.117 -0.052 0.000 1.102 268 I CA 1.031 62.293 61.300 -0.063 0.000 1.457 268 I CB -0.964 37.076 38.000 0.067 0.000 1.285 268 I HN 0.297 nan 8.210 nan 0.000 0.459 269 E N 1.326 121.511 120.200 -0.025 0.000 2.015 269 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 269 E C 2.277 178.856 176.600 -0.034 0.000 0.991 269 E CA 1.968 58.356 56.400 -0.020 0.000 0.802 269 E CB 0.054 29.752 29.700 -0.003 0.000 0.759 269 E HN 0.417 nan 8.360 nan 0.000 0.447 270 K N 0.091 120.465 120.400 -0.043 0.000 2.228 270 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 270 K C 1.590 178.155 176.600 -0.059 0.000 1.051 270 K CA 1.185 57.446 56.287 -0.043 0.000 0.960 270 K CB -0.767 31.710 32.500 -0.038 0.000 0.743 270 K HN 0.378 nan 8.250 nan 0.000 0.458 271 G N 1.266 110.013 108.800 -0.089 0.000 2.153 271 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 271 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 271 G C -0.001 174.843 174.900 -0.093 0.000 0.994 271 G CA 0.321 45.356 45.100 -0.109 0.000 0.698 271 G HN 0.670 nan 8.290 nan 0.000 0.521 272 D N 1.094 121.445 120.400 -0.080 0.000 2.470 272 D HA 0.344 4.984 4.640 -0.000 0.000 0.226 272 D C 0.725 176.996 176.300 -0.048 0.000 1.196 272 D CA 0.179 54.148 54.000 -0.051 0.000 0.979 272 D CB -0.130 40.647 40.800 -0.037 0.000 1.059 272 D HN 0.548 nan 8.370 nan 0.000 0.515 273 Q N 2.165 121.942 119.800 -0.038 0.000 2.256 273 Q HA 0.436 4.776 4.340 -0.000 0.000 0.257 273 Q C -0.126 175.912 176.000 0.063 0.000 0.936 273 Q CA -0.592 55.220 55.803 0.015 0.000 0.903 273 Q CB 2.114 30.841 28.738 -0.018 0.000 1.263 273 Q HN 0.434 nan 8.270 nan 0.000 0.440 274 Q N 0.560 120.429 119.800 0.115 0.000 2.552 274 Q HA 0.329 4.668 4.340 -0.000 0.000 0.289 274 Q C -1.089 174.987 176.000 0.128 0.000 1.097 274 Q CA -1.091 54.773 55.803 0.102 0.000 0.812 274 Q CB 1.637 30.428 28.738 0.089 0.000 1.460 274 Q HN 0.507 nan 8.270 nan 0.000 0.452 275 D N 0.072 120.528 120.400 0.092 0.000 2.493 275 D HA 0.116 4.756 4.640 -0.000 0.000 0.240 275 D C 0.815 177.163 176.300 0.079 0.000 1.142 275 D CA 1.845 55.890 54.000 0.075 0.000 0.872 275 D CB 0.939 41.767 40.800 0.046 0.000 1.173 275 D HN 0.863 nan 8.370 nan 0.000 0.467 276 G N 3.318 112.137 108.800 0.032 0.000 2.234 276 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 276 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 276 G C 0.933 175.790 174.900 -0.071 0.000 0.997 276 G CA 0.169 45.217 45.100 -0.086 0.000 0.623 276 G HN 0.475 nan 8.290 nan 0.000 0.514 277 D N 0.111 120.631 120.400 0.199 0.000 2.144 277 D HA -0.011 4.629 4.640 -0.000 0.000 0.199 277 D C 2.482 178.877 176.300 0.158 0.000 0.984 277 D CA 1.247 55.487 54.000 0.399 0.000 0.834 277 D CB -0.187 40.914 40.800 0.501 0.000 0.955 277 D HN 0.435 nan 8.370 nan 0.000 0.465 278 L N 1.448 122.640 121.223 -0.053 0.000 2.012 278 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 278 L C 1.761 178.470 176.870 -0.269 0.000 1.073 278 L CA 1.900 56.453 54.840 -0.479 0.000 0.748 278 L CB -0.526 41.390 42.059 -0.238 0.000 0.891 278 L HN -0.143 nan 8.230 nan 0.000 0.431 279 E N -1.256 118.828 120.200 -0.194 0.000 2.106 279 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 279 E C 2.176 178.649 176.600 -0.213 0.000 0.984 279 E CA 1.282 57.562 56.400 -0.201 0.000 0.806 279 E CB -0.329 29.229 29.700 -0.237 0.000 0.750 279 E HN 0.570 nan 8.360 nan 0.000 0.458 280 H N -0.006 118.981 119.070 -0.139 0.000 2.353 280 H HA 0.014 4.570 4.556 -0.000 0.000 0.300 280 H C 2.031 177.142 175.328 -0.362 0.000 1.090 280 H CA 1.452 57.331 56.048 -0.281 0.000 1.327 280 H CB -0.424 29.121 29.762 -0.363 0.000 1.383 280 H HN 0.248 nan 8.280 nan 0.000 0.508 281 A N 0.939 123.712 122.820 -0.078 0.000 1.877 281 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 281 A C 2.635 180.251 177.584 0.053 0.000 1.186 281 A CA 1.546 53.580 52.037 -0.006 0.000 0.620 281 A CB -0.649 18.372 19.000 0.036 0.000 0.822 281 A HN 0.262 nan 8.150 nan 0.000 0.443 282 M N -0.411 119.183 119.600 -0.010 0.000 2.149 282 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 282 M C 2.453 178.748 176.300 -0.009 0.000 1.064 282 M CA 1.465 56.772 55.300 0.012 0.000 1.102 282 M CB -0.367 32.238 32.600 0.008 0.000 1.369 282 M HN 0.491 nan 8.290 nan 0.000 0.408 283 A N 0.274 123.064 122.820 -0.050 0.000 1.930 283 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 283 A C 2.087 179.633 177.584 -0.063 0.000 1.175 283 A CA 1.294 53.293 52.037 -0.064 0.000 0.627 283 A CB -0.833 18.118 19.000 -0.081 0.000 0.815 283 A HN 0.457 nan 8.150 nan 0.000 0.443 284 L N -1.224 119.971 121.223 -0.047 0.000 2.056 284 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 284 L C 2.849 179.812 176.870 0.156 0.000 1.078 284 L CA 1.412 56.279 54.840 0.046 0.000 0.749 284 L CB -0.559 41.605 42.059 0.176 0.000 0.901 284 L HN 0.425 nan 8.230 nan 0.000 0.433 285 M N -0.825 118.879 119.600 0.174 0.000 2.080 285 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 285 M C 2.295 178.630 176.300 0.058 0.000 1.068 285 M CA 2.076 57.446 55.300 0.118 0.000 1.109 285 M CB -0.766 31.853 32.600 0.031 0.000 1.342 285 M HN 0.208 nan 8.290 nan 0.000 0.405 286 T N 0.319 114.881 114.554 0.014 0.000 2.708 286 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 286 T C 1.732 176.410 174.700 -0.037 0.000 1.037 286 T CA 1.519 63.613 62.100 -0.010 0.000 1.146 286 T CB -0.267 68.588 68.868 -0.022 0.000 0.865 286 T HN 0.378 nan 8.240 nan 0.000 0.435 287 K N 0.352 120.695 120.400 -0.095 0.000 2.074 287 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 287 K C 1.793 178.272 176.600 -0.202 0.000 1.048 287 K CA 1.574 57.743 56.287 -0.197 0.000 0.926 287 K CB -0.155 32.142 32.500 -0.337 0.000 0.713 287 K HN 0.415 nan 8.250 nan 0.000 0.444 288 H N -1.114 117.967 119.070 0.017 0.000 2.539 288 H HA 0.126 4.682 4.556 -0.000 0.000 0.267 288 H C 1.013 176.339 175.328 -0.002 0.000 0.982 288 H CA 0.814 56.869 56.048 0.013 0.000 1.146 288 H CB 0.594 30.372 29.762 0.026 0.000 1.382 288 H HN 0.598 nan 8.280 nan 0.000 0.577 289 G N 1.295 110.145 108.800 0.083 0.000 2.179 289 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.257 289 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.257 289 G C 1.496 176.415 174.900 0.033 0.000 1.010 289 G CA 1.078 46.204 45.100 0.044 0.000 0.736 289 G HN 0.549 nan 8.290 nan 0.000 0.513 290 T N -2.137 112.439 114.554 0.036 0.000 3.023 290 T HA 0.264 4.613 4.350 -0.000 0.000 0.266 290 T C 2.379 177.064 174.700 -0.025 0.000 1.093 290 T CA 1.195 63.291 62.100 -0.007 0.000 1.129 290 T CB -0.019 68.827 68.868 -0.036 0.000 0.899 290 T HN 0.359 nan 8.240 nan 0.000 0.491 291 L N 0.412 121.629 121.223 -0.011 0.000 2.095 291 L HA 0.117 4.457 4.340 -0.000 0.000 0.204 291 L C 2.994 179.868 176.870 0.006 0.000 1.080 291 L CA 1.431 56.269 54.840 -0.004 0.000 0.759 291 L CB -0.486 41.578 42.059 0.009 0.000 0.914 291 L HN 0.269 nan 8.230 nan 0.000 0.439 292 E N 0.804 121.008 120.200 0.007 0.000 2.110 292 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 292 E C 2.098 178.704 176.600 0.010 0.000 0.988 292 E CA 1.533 57.938 56.400 0.009 0.000 0.804 292 E CB -0.089 29.616 29.700 0.008 0.000 0.745 292 E HN 0.354 nan 8.360 nan 0.000 0.458 293 A N -0.488 122.335 122.820 0.005 0.000 1.933 293 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 293 A C 2.423 180.014 177.584 0.012 0.000 1.175 293 A CA 2.057 54.096 52.037 0.004 0.000 0.628 293 A CB -0.963 18.034 19.000 -0.006 0.000 0.814 293 A HN 0.368 nan 8.150 nan 0.000 0.444 294 T N -0.920 113.637 114.554 0.006 0.000 2.821 294 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 294 T C 2.037 176.765 174.700 0.046 0.000 1.046 294 T CA 1.248 63.362 62.100 0.023 0.000 1.139 294 T CB -0.213 68.655 68.868 -0.001 0.000 0.871 294 T HN 0.544 nan 8.240 nan 0.000 0.454 295 R N 0.764 121.283 120.500 0.032 0.000 2.094 295 R HA -0.063 4.277 4.340 -0.000 0.000 0.239 295 R C 2.357 178.681 176.300 0.041 0.000 1.137 295 R CA 1.342 57.462 56.100 0.033 0.000 0.943 295 R CB -0.531 29.782 30.300 0.021 0.000 0.850 295 R HN 0.361 nan 8.270 nan 0.000 0.433 296 L N 0.155 121.397 121.223 0.031 0.000 2.042 296 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 296 L C 2.739 179.633 176.870 0.041 0.000 1.076 296 L CA 1.420 56.275 54.840 0.026 0.000 0.749 296 L CB -0.661 41.404 42.059 0.011 0.000 0.893 296 L HN 0.370 nan 8.230 nan 0.000 0.432 297 A N 0.054 122.918 122.820 0.073 0.000 1.877 297 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 297 A C 2.559 180.284 177.584 0.235 0.000 1.186 297 A CA 1.817 53.938 52.037 0.140 0.000 0.620 297 A CB -0.706 18.412 19.000 0.198 0.000 0.822 297 A HN 0.411 nan 8.150 nan 0.000 0.443 298 A N 0.696 123.629 122.820 0.188 0.000 1.877 298 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 298 A C 2.172 179.849 177.584 0.156 0.000 1.186 298 A CA 1.705 53.852 52.037 0.184 0.000 0.620 298 A CB -0.854 18.205 19.000 0.098 0.000 0.822 298 A HN 1.036 nan 8.150 nan 0.000 0.443 299 I N -2.557 118.069 120.570 0.093 0.000 2.546 299 I HA 0.045 4.215 4.170 -0.000 0.000 0.255 299 I C 2.118 178.266 176.117 0.051 0.000 1.163 299 I CA 1.353 62.694 61.300 0.068 0.000 1.457 299 I CB -0.840 37.186 38.000 0.043 0.000 1.092 299 I HN 0.152 nan 8.210 nan 0.000 0.434 300 G N 0.992 109.803 108.800 0.017 0.000 2.418 300 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 300 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 300 G C 1.246 176.073 174.900 -0.122 0.000 1.158 300 G CA 0.667 45.714 45.100 -0.088 0.000 0.771 300 G HN 0.596 nan 8.290 nan 0.000 0.545 301 W N 1.404 122.706 121.300 0.003 0.000 2.374 301 W HA -0.036 4.624 4.660 -0.000 0.000 0.288 301 W C 3.218 179.730 176.519 -0.012 0.000 1.218 301 W CA 1.841 59.179 57.345 -0.011 0.000 1.245 301 W CB -0.239 29.203 29.460 -0.029 0.000 1.126 301 W HN 0.285 nan 8.180 nan 0.000 0.545 302 T N -3.038 111.632 114.554 0.193 0.000 2.904 302 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 302 T C 1.335 176.101 174.700 0.111 0.000 1.059 302 T CA 1.612 63.794 62.100 0.136 0.000 1.137 302 T CB -0.488 68.451 68.868 0.118 0.000 0.879 302 T HN 0.095 nan 8.240 nan 0.000 0.467 303 D N 1.428 121.868 120.400 0.067 0.000 2.097 303 D HA -0.110 4.529 4.640 -0.000 0.000 0.195 303 D C 2.193 178.520 176.300 0.046 0.000 0.989 303 D CA 1.770 55.794 54.000 0.040 0.000 0.827 303 D CB -0.550 40.245 40.800 -0.008 0.000 0.966 303 D HN 0.392 nan 8.370 nan 0.000 0.456 304 T N -0.289 114.277 114.554 0.019 0.000 2.720 304 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 304 T C 1.926 176.707 174.700 0.134 0.000 1.037 304 T CA 1.521 63.645 62.100 0.040 0.000 1.144 304 T CB -0.567 68.285 68.868 -0.027 0.000 0.864 304 T HN 0.294 nan 8.240 nan 0.000 0.444 305 A N 1.735 124.652 122.820 0.162 0.000 1.858 305 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 305 A C 2.289 180.058 177.584 0.308 0.000 1.190 305 A CA 1.949 54.096 52.037 0.183 0.000 0.617 305 A CB -0.666 18.345 19.000 0.019 0.000 0.827 305 A HN 0.446 nan 8.150 nan 0.000 0.443 306 R N -0.526 120.114 120.500 0.234 0.000 2.091 306 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 306 R C 1.969 178.356 176.300 0.145 0.000 1.136 306 R CA 2.015 58.235 56.100 0.200 0.000 0.959 306 R CB -0.199 30.186 30.300 0.142 0.000 0.856 306 R HN 0.323 nan 8.270 nan 0.000 0.437 307 K N 0.215 120.685 120.400 0.118 0.000 2.097 307 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 307 K C 1.844 178.505 176.600 0.101 0.000 1.049 307 K CA 1.522 57.861 56.287 0.087 0.000 0.933 307 K CB -0.340 32.197 32.500 0.063 0.000 0.717 307 K HN 0.338 nan 8.250 nan 0.000 0.442 308 A N 0.495 123.401 122.820 0.144 0.000 1.972 308 A HA -0.130 4.189 4.320 -0.000 0.000 0.219 308 A C 2.012 179.669 177.584 0.120 0.000 1.169 308 A CA 1.274 53.404 52.037 0.154 0.000 0.635 308 A CB -0.655 18.480 19.000 0.226 0.000 0.810 308 A HN 0.238 nan 8.150 nan 0.000 0.446 309 L N -0.808 120.480 121.223 0.109 0.000 2.265 309 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 309 L C 2.933 179.813 176.870 0.016 0.000 1.117 309 L CA 0.694 55.543 54.840 0.014 0.000 0.782 309 L CB -0.513 41.527 42.059 -0.032 0.000 0.914 309 L HN 0.447 nan 8.230 nan 0.000 0.441 310 A N 0.265 123.108 122.820 0.039 0.000 2.076 310 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 310 A C 2.096 179.695 177.584 0.025 0.000 1.160 310 A CA 1.550 53.605 52.037 0.031 0.000 0.653 310 A CB -0.267 18.754 19.000 0.036 0.000 0.801 310 A HN 0.270 nan 8.150 nan 0.000 0.455 311 K N -0.630 119.788 120.400 0.030 0.000 2.487 311 K HA 0.314 4.633 4.320 -0.000 0.000 0.192 311 K C 0.066 176.675 176.600 0.016 0.000 1.027 311 K CA 0.095 56.397 56.287 0.026 0.000 1.054 311 K CB -0.076 32.445 32.500 0.035 0.000 0.824 311 K HN 0.475 nan 8.250 nan 0.000 0.510 312 L N 1.435 122.662 121.223 0.006 0.000 2.387 312 L HA 0.398 4.738 4.340 -0.000 0.000 0.266 312 L C -2.102 174.770 176.870 0.003 0.000 1.059 312 L CA -2.601 52.236 54.840 -0.006 0.000 0.801 312 L CB 0.611 42.650 42.059 -0.033 0.000 1.223 312 L HN -0.111 nan 8.230 nan 0.000 0.456 313 P HA 0.015 nan 4.420 nan 0.000 0.272 313 P C -1.001 176.328 177.300 0.049 0.000 1.223 313 P CA -0.270 62.847 63.100 0.029 0.000 0.784 313 P CB 0.514 32.237 31.700 0.038 0.000 0.923 314 D N 0.994 121.421 120.400 0.046 0.000 2.551 314 D HA 0.012 4.652 4.640 -0.000 0.000 0.223 314 D C -0.243 176.091 176.300 0.058 0.000 1.144 314 D CA 0.193 54.217 54.000 0.040 0.000 1.025 314 D CB -0.872 39.939 40.800 0.018 0.000 1.085 314 D HN 0.245 nan 8.370 nan 0.000 0.506 315 H N 1.783 120.839 119.070 -0.023 0.000 2.533 315 H HA 0.280 4.836 4.556 -0.000 0.000 0.343 315 H C -1.830 173.482 175.328 -0.027 0.000 1.160 315 H CA -1.985 54.048 56.048 -0.024 0.000 1.218 315 H CB 2.077 31.822 29.762 -0.027 0.000 1.566 315 H HN 0.043 nan 8.280 nan 0.000 0.522 316 P HA -0.120 nan 4.420 nan 0.000 0.217 316 P C 1.698 179.056 177.300 0.098 0.000 1.148 316 P CA 1.024 64.090 63.100 -0.057 0.000 0.828 316 P CB 0.270 31.883 31.700 -0.144 0.000 0.783 317 L N -1.266 120.164 121.223 0.344 0.000 2.141 317 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 317 L C 2.808 179.702 176.870 0.040 0.000 1.094 317 L CA 1.078 56.015 54.840 0.161 0.000 0.763 317 L CB -0.508 41.605 42.059 0.091 0.000 0.908 317 L HN -0.098 nan 8.230 nan 0.000 0.437 318 R N 0.201 120.732 120.500 0.052 0.000 2.073 318 R HA -0.256 4.084 4.340 -0.000 0.000 0.234 318 R C 2.362 178.646 176.300 -0.026 0.000 1.134 318 R CA 1.954 58.036 56.100 -0.029 0.000 0.952 318 R CB -0.109 30.187 30.300 -0.007 0.000 0.850 318 R HN 0.247 nan 8.270 nan 0.000 0.433 319 Q N 0.486 120.291 119.800 0.008 0.000 2.084 319 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 319 Q C 1.933 177.943 176.000 0.016 0.000 0.978 319 Q CA 2.048 57.858 55.803 0.012 0.000 0.844 319 Q CB -0.179 28.566 28.738 0.012 0.000 0.898 319 Q HN 0.385 nan 8.270 nan 0.000 0.426 320 M N -0.623 118.984 119.600 0.011 0.000 2.175 320 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 320 M C 1.912 178.226 176.300 0.023 0.000 1.063 320 M CA 1.167 56.474 55.300 0.011 0.000 1.119 320 M CB -0.141 32.458 32.600 -0.002 0.000 1.377 320 M HN 0.268 nan 8.290 nan 0.000 0.415 321 L N -0.552 120.663 121.223 -0.013 0.000 2.141 321 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 321 L C 2.281 179.215 176.870 0.107 0.000 1.094 321 L CA 0.897 55.731 54.840 -0.011 0.000 0.763 321 L CB -0.769 41.087 42.059 -0.339 0.000 0.908 321 L HN 0.364 nan 8.230 nan 0.000 0.437 322 D N 0.452 120.886 120.400 0.057 0.000 2.084 322 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 322 D C 1.529 177.918 176.300 0.147 0.000 0.990 322 D CA 1.509 55.580 54.000 0.118 0.000 0.826 322 D CB 0.122 40.962 40.800 0.067 0.000 0.971 322 D HN 0.272 nan 8.370 nan 0.000 0.453 323 D N 0.336 120.804 120.400 0.113 0.000 2.178 323 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 323 D C 2.109 178.519 176.300 0.183 0.000 0.980 323 D CA 0.216 54.290 54.000 0.124 0.000 0.842 323 D CB -0.313 40.537 40.800 0.084 0.000 0.948 323 D HN 0.234 nan 8.370 nan 0.000 0.472 324 L N 0.831 122.170 121.223 0.194 0.000 2.131 324 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 324 L C 2.082 179.154 176.870 0.337 0.000 1.092 324 L CA 1.382 56.383 54.840 0.268 0.000 0.759 324 L CB -0.561 41.642 42.059 0.239 0.000 0.903 324 L HN -0.049 nan 8.230 nan 0.000 0.435 325 A N -0.917 122.083 122.820 0.300 0.000 1.902 325 A HA -0.198 4.121 4.320 -0.000 0.000 0.217 325 A C 2.003 179.707 177.584 0.200 0.000 1.181 325 A CA 1.753 53.936 52.037 0.243 0.000 0.623 325 A CB -0.721 18.426 19.000 0.245 0.000 0.818 325 A HN 0.494 nan 8.150 nan 0.000 0.443 326 D N -1.414 119.102 120.400 0.193 0.000 2.092 326 D HA -0.186 4.453 4.640 -0.000 0.000 0.193 326 D C 1.702 178.107 176.300 0.176 0.000 0.994 326 D CA 1.747 55.842 54.000 0.158 0.000 0.828 326 D CB -0.576 40.309 40.800 0.142 0.000 0.963 326 D HN 0.588 nan 8.370 nan 0.000 0.450 327 Y N 1.785 122.150 120.300 0.109 0.000 2.151 327 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 327 Y C 2.209 178.181 175.900 0.120 0.000 1.166 327 Y CA 1.195 59.362 58.100 0.113 0.000 1.163 327 Y CB -0.461 38.081 38.460 0.136 0.000 0.974 327 Y HN -0.198 nan 8.280 nan 0.000 0.511 328 V N 0.081 120.053 119.914 0.098 0.000 2.469 328 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 328 V C 2.045 178.088 176.094 -0.084 0.000 1.064 328 V CA 1.928 64.241 62.300 0.022 0.000 1.066 328 V CB -0.671 31.292 31.823 0.234 0.000 0.667 328 V HN 0.559 nan 8.190 nan 0.000 0.461 329 V N -3.188 116.707 119.914 -0.031 0.000 3.483 329 V HA 0.269 4.389 4.120 -0.000 0.000 0.301 329 V C 1.922 177.990 176.094 -0.045 0.000 1.389 329 V CA 0.449 62.730 62.300 -0.032 0.000 1.101 329 V CB 0.346 32.182 31.823 0.022 0.000 0.971 329 V HN 0.418 nan 8.190 nan 0.000 0.434 330 E N 2.393 122.546 120.200 -0.078 0.000 2.118 330 E HA -0.243 4.106 4.350 -0.000 0.000 0.195 330 E C 2.098 178.665 176.600 -0.055 0.000 0.992 330 E CA 1.685 58.056 56.400 -0.047 0.000 0.804 330 E CB -0.099 29.572 29.700 -0.048 0.000 0.741 330 E HN 0.680 nan 8.360 nan 0.000 0.458 331 R N -0.030 120.412 120.500 -0.097 0.000 2.285 331 R HA -0.064 4.276 4.340 -0.000 0.000 0.213 331 R C 1.918 178.190 176.300 -0.047 0.000 1.068 331 R CA 1.026 57.082 56.100 -0.075 0.000 1.004 331 R CB 0.072 30.310 30.300 -0.103 0.000 0.873 331 R HN 0.137 nan 8.270 nan 0.000 0.467 332 V N -2.255 117.637 119.914 -0.038 0.000 3.176 332 V HA 0.266 4.386 4.120 -0.000 0.000 0.332 332 V C 0.469 176.561 176.094 -0.003 0.000 1.414 332 V CA -0.609 61.681 62.300 -0.017 0.000 1.133 332 V CB -0.277 31.538 31.823 -0.013 0.000 1.088 332 V HN 0.009 nan 8.190 nan 0.000 0.473 333 R N 1.567 122.066 120.500 -0.002 0.000 2.543 333 R HA 0.362 4.702 4.340 -0.000 0.000 0.277 333 R C -0.128 176.177 176.300 0.008 0.000 1.074 333 R CA 0.154 56.259 56.100 0.008 0.000 1.076 333 R CB 0.579 30.888 30.300 0.014 0.000 0.993 333 R HN 0.541 nan 8.270 nan 0.000 0.459 334 E N 0.000 120.206 120.200 0.011 0.000 2.725 334 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 334 E CA 0.000 56.405 56.400 0.009 0.000 0.976 334 E CB 0.000 29.705 29.700 0.008 0.000 0.812 334 E HN 0.000 nan 8.360 nan 0.000 0.440