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 1g4a_1_F DATA FIRST_RESID 1 DATA SEQUENCE MSEMTPREIV SELDKHIIGQ DNAKRSVAIA LRNRWRRMQL NEELRHEVTP DATA SEQUENCE KNILMIGPTG VGKTEIARRL AKLANAPFIK VEATKFTEVG YVGKEVDSII DATA SEQUENCE RDLTDAAVKM VRVQAIEKNR YRAEELAEER ILXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXD AMKLLIEEEA AKLVNPEELK QDAIDAVEQH DATA SEQUENCE GIVFIDEIDK ICKRGESSGP DVSREGVQRD LLPLVEGCTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QIAKPSDLIP ELQGRLPIRV ELQALTTSDF ERILTEPNAS DATA SEQUENCE ITVQYKALMA TEGVNIEFTD SGIKRIAEAA WQVNESTENI GARRLHTVLE DATA SEQUENCE RLMEEISYDA SDLSGQNITI DADYVSKHLD ALVADEDLSR FIL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 S N 2.564 118.253 115.700 -0.018 0.000 2.557 2 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 2 S C 0.578 175.125 174.600 -0.087 0.000 1.092 2 S CA 1.746 59.916 58.200 -0.049 0.000 1.310 2 S CB -0.418 62.751 63.200 -0.052 0.000 1.147 2 S HN 0.873 nan 8.310 nan 0.000 0.402 3 E N 0.022 120.156 120.200 -0.111 0.000 2.952 3 E HA -0.327 4.023 4.350 -0.000 0.000 0.355 3 E C 0.127 176.553 176.600 -0.289 0.000 1.430 3 E CA 0.798 57.055 56.400 -0.239 0.000 1.310 3 E CB -1.274 28.247 29.700 -0.299 0.000 1.735 3 E HN 0.857 nan 8.360 nan 0.000 0.535 4 M N -0.324 119.071 119.600 -0.342 0.000 4.047 4 M HA -0.150 4.329 4.480 -0.000 0.000 0.157 4 M C 0.072 176.188 176.300 -0.306 0.000 1.532 4 M CA 0.763 55.894 55.300 -0.281 0.000 1.097 4 M CB -1.655 30.841 32.600 -0.173 0.000 1.346 4 M HN 0.702 nan 8.290 nan 0.000 0.191 5 T N 1.897 116.268 114.554 -0.304 0.000 2.716 5 T HA 0.285 4.635 4.350 -0.000 0.000 0.335 5 T C -1.787 172.820 174.700 -0.154 0.000 1.081 5 T CA -0.079 61.871 62.100 -0.250 0.000 1.073 5 T CB 0.031 68.786 68.868 -0.190 0.000 0.993 5 T HN 0.664 nan 8.240 nan 0.000 0.547 6 P HA -0.165 nan 4.420 nan 0.000 0.216 6 P C 1.594 178.858 177.300 -0.059 0.000 1.150 6 P CA 1.482 64.541 63.100 -0.068 0.000 0.843 6 P CB -0.073 31.603 31.700 -0.040 0.000 0.787 7 R N 0.236 120.700 120.500 -0.060 0.000 2.092 7 R HA -0.063 4.276 4.340 -0.000 0.000 0.231 7 R C 1.773 178.041 176.300 -0.053 0.000 1.119 7 R CA 1.497 57.568 56.100 -0.049 0.000 0.970 7 R CB -1.619 28.654 30.300 -0.045 0.000 0.864 7 R HN 0.227 nan 8.270 nan 0.000 0.440 8 E N 0.484 120.640 120.200 -0.072 0.000 2.435 8 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 8 E C 1.686 178.246 176.600 -0.067 0.000 1.029 8 E CA 0.514 56.872 56.400 -0.071 0.000 0.865 8 E CB 0.055 29.700 29.700 -0.092 0.000 0.833 8 E HN 0.416 nan 8.360 nan 0.000 0.510 9 I N 0.382 120.910 120.570 -0.071 0.000 2.703 9 I HA -0.139 4.031 4.170 -0.000 0.000 0.259 9 I C 1.982 178.072 176.117 -0.046 0.000 1.151 9 I CA 0.405 61.665 61.300 -0.067 0.000 1.470 9 I CB 0.306 38.261 38.000 -0.076 0.000 1.112 9 I HN -0.029 nan 8.210 nan 0.000 0.437 10 V N -0.343 119.549 119.914 -0.036 0.000 2.488 10 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 10 V C 2.459 178.545 176.094 -0.013 0.000 1.046 10 V CA 1.726 64.013 62.300 -0.022 0.000 1.053 10 V CB -0.438 31.373 31.823 -0.019 0.000 0.679 10 V HN 0.420 nan 8.190 nan 0.000 0.458 11 S N -0.022 115.666 115.700 -0.019 0.000 2.380 11 S HA -0.281 4.188 4.470 -0.000 0.000 0.217 11 S C 2.137 176.740 174.600 0.006 0.000 1.036 11 S CA 1.874 60.066 58.200 -0.012 0.000 1.050 11 S CB -0.457 62.730 63.200 -0.022 0.000 1.016 11 S HN 0.565 nan 8.310 nan 0.000 0.419 12 E N 0.809 121.012 120.200 0.004 0.000 2.136 12 E HA -0.186 4.164 4.350 -0.000 0.000 0.202 12 E C 2.067 178.729 176.600 0.104 0.000 1.019 12 E CA 1.528 57.951 56.400 0.039 0.000 0.819 12 E CB -0.576 29.123 29.700 -0.003 0.000 0.739 12 E HN 0.614 nan 8.360 nan 0.000 0.458 13 L N 0.736 121.986 121.223 0.045 0.000 2.275 13 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 13 L C 1.784 178.719 176.870 0.108 0.000 1.119 13 L CA 0.824 55.697 54.840 0.056 0.000 0.790 13 L CB -0.238 41.814 42.059 -0.010 0.000 0.919 13 L HN -0.029 nan 8.230 nan 0.000 0.443 14 D N -0.013 120.426 120.400 0.066 0.000 2.317 14 D HA -0.107 4.533 4.640 -0.000 0.000 0.211 14 D C 1.904 178.213 176.300 0.016 0.000 0.966 14 D CA 0.694 54.716 54.000 0.036 0.000 0.876 14 D CB 0.093 40.898 40.800 0.009 0.000 0.927 14 D HN 0.122 nan 8.370 nan 0.000 0.519 15 K N -0.204 120.208 120.400 0.020 0.000 2.442 15 K HA -0.074 4.246 4.320 -0.000 0.000 0.198 15 K C 1.016 177.361 176.600 -0.426 0.000 1.042 15 K CA 0.920 57.101 56.287 -0.177 0.000 0.958 15 K CB 0.088 32.461 32.500 -0.211 0.000 0.766 15 K HN 0.326 nan 8.250 nan 0.000 0.474 16 H N -2.014 117.042 119.070 -0.024 0.000 2.179 16 H HA 0.299 4.855 4.556 -0.000 0.000 0.246 16 H C -0.230 175.092 175.328 -0.010 0.000 0.904 16 H CA -0.316 55.721 56.048 -0.019 0.000 1.113 16 H CB 0.348 30.091 29.762 -0.031 0.000 1.396 16 H HN -0.134 nan 8.280 nan 0.000 0.484 17 I N 2.019 122.667 120.570 0.129 0.000 2.499 17 I HA 0.134 4.304 4.170 -0.000 0.000 0.296 17 I C -0.316 175.826 176.117 0.042 0.000 0.992 17 I CA -0.402 60.939 61.300 0.069 0.000 1.297 17 I CB 1.167 39.194 38.000 0.044 0.000 1.410 17 I HN 0.120 nan 8.210 nan 0.000 0.507 18 I N 3.722 124.314 120.570 0.037 0.000 2.392 18 I HA 0.515 4.685 4.170 -0.000 0.000 0.295 18 I C 0.919 177.045 176.117 0.014 0.000 0.985 18 I CA 0.019 61.332 61.300 0.021 0.000 1.221 18 I CB 0.430 38.443 38.000 0.022 0.000 1.366 18 I HN 0.850 nan 8.210 nan 0.000 0.467 19 G N 6.121 114.923 108.800 0.005 0.000 2.598 19 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.269 19 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.269 19 G C -0.089 174.816 174.900 0.009 0.000 1.289 19 G CA 0.029 45.130 45.100 0.001 0.000 0.926 19 G HN 0.687 nan 8.290 nan 0.000 0.567 20 Q N -1.410 118.395 119.800 0.010 0.000 2.451 20 Q HA -0.229 4.111 4.340 -0.000 0.000 0.305 20 Q C 0.869 176.877 176.000 0.014 0.000 1.345 20 Q CA 1.909 57.723 55.803 0.017 0.000 0.854 20 Q CB -1.909 26.844 28.738 0.026 0.000 1.162 20 Q HN 1.052 nan 8.270 nan 0.000 0.440 21 D N -0.030 120.375 120.400 0.009 0.000 2.178 21 D HA -0.115 4.524 4.640 -0.000 0.000 0.202 21 D C 1.418 177.722 176.300 0.008 0.000 0.974 21 D CA 1.372 55.375 54.000 0.006 0.000 0.841 21 D CB 0.214 41.015 40.800 0.002 0.000 0.953 21 D HN 0.284 nan 8.370 nan 0.000 0.478 22 N N 0.033 118.740 118.700 0.011 0.000 2.104 22 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 22 N C 1.687 177.208 175.510 0.019 0.000 1.024 22 N CA 1.361 54.419 53.050 0.013 0.000 0.853 22 N CB -0.414 38.082 38.487 0.015 0.000 1.008 22 N HN 0.358 nan 8.380 nan 0.000 0.424 23 A N 1.832 124.666 122.820 0.025 0.000 1.855 23 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 23 A C 2.064 179.662 177.584 0.023 0.000 1.191 23 A CA 1.590 53.648 52.037 0.034 0.000 0.613 23 A CB -0.391 18.635 19.000 0.044 0.000 0.829 23 A HN 0.424 nan 8.150 nan 0.000 0.442 24 K N 0.057 120.464 120.400 0.013 0.000 2.103 24 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 24 K C 2.070 178.669 176.600 -0.002 0.000 1.048 24 K CA 1.588 57.875 56.287 -0.000 0.000 0.930 24 K CB -0.309 32.189 32.500 -0.004 0.000 0.716 24 K HN 0.456 nan 8.250 nan 0.000 0.444 25 R N 1.330 121.831 120.500 0.002 0.000 2.057 25 R HA -0.065 4.274 4.340 -0.000 0.000 0.229 25 R C 2.819 179.122 176.300 0.007 0.000 1.136 25 R CA 1.653 57.753 56.100 -0.000 0.000 0.952 25 R CB -0.627 29.674 30.300 0.001 0.000 0.848 25 R HN 0.343 nan 8.270 nan 0.000 0.430 26 S N 0.806 116.515 115.700 0.015 0.000 2.383 26 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 26 S C 2.107 176.724 174.600 0.030 0.000 1.030 26 S CA 1.332 59.546 58.200 0.023 0.000 1.002 26 S CB -0.549 62.668 63.200 0.029 0.000 0.829 26 S HN 0.159 nan 8.310 nan 0.000 0.467 27 V N 1.258 121.189 119.914 0.029 0.000 3.217 27 V HA 0.313 4.433 4.120 -0.000 0.000 0.264 27 V C 2.381 178.482 176.094 0.011 0.000 1.135 27 V CA 1.051 63.371 62.300 0.033 0.000 1.142 27 V CB -0.548 31.295 31.823 0.033 0.000 0.754 27 V HN 0.657 nan 8.190 nan 0.000 0.484 28 A N -0.863 121.956 122.820 -0.001 0.000 2.218 28 A HA 0.218 4.538 4.320 -0.000 0.000 0.209 28 A C 1.861 179.438 177.584 -0.012 0.000 1.168 28 A CA 0.608 52.633 52.037 -0.020 0.000 0.804 28 A CB -0.142 18.840 19.000 -0.029 0.000 0.834 28 A HN 0.551 nan 8.150 nan 0.000 0.482 29 I N -1.159 119.417 120.570 0.009 0.000 2.685 29 I HA -0.013 4.157 4.170 -0.000 0.000 0.251 29 I C 2.872 179.012 176.117 0.039 0.000 1.102 29 I CA 0.750 62.063 61.300 0.022 0.000 1.442 29 I CB -0.498 37.517 38.000 0.025 0.000 1.194 29 I HN 0.246 nan 8.210 nan 0.000 0.448 30 A N 1.422 124.270 122.820 0.047 0.000 1.915 30 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 30 A C 2.259 179.890 177.584 0.079 0.000 1.198 30 A CA 2.057 54.136 52.037 0.070 0.000 0.647 30 A CB -1.049 18.000 19.000 0.082 0.000 0.825 30 A HN 0.378 nan 8.150 nan 0.000 0.456 31 L N -0.488 120.760 121.223 0.042 0.000 1.944 31 L HA -0.199 4.141 4.340 -0.000 0.000 0.218 31 L C 2.445 179.310 176.870 -0.009 0.000 1.075 31 L CA 2.821 57.645 54.840 -0.025 0.000 0.767 31 L CB -0.898 41.119 42.059 -0.071 0.000 0.890 31 L HN 0.456 nan 8.230 nan 0.000 0.434 32 R N 0.287 120.792 120.500 0.008 0.000 2.159 32 R HA -0.269 4.071 4.340 -0.000 0.000 0.252 32 R C 1.974 178.395 176.300 0.203 0.000 1.144 32 R CA 2.345 58.487 56.100 0.070 0.000 0.961 32 R CB -1.218 29.103 30.300 0.036 0.000 0.877 32 R HN 0.617 nan 8.270 nan 0.000 0.444 33 N N -0.191 118.594 118.700 0.141 0.000 2.258 33 N HA -0.215 4.525 4.740 -0.000 0.000 0.187 33 N C 1.504 177.092 175.510 0.130 0.000 1.012 33 N CA 1.751 54.881 53.050 0.133 0.000 0.870 33 N CB -0.247 38.290 38.487 0.083 0.000 0.977 33 N HN 0.528 nan 8.380 nan 0.000 0.434 34 R N -0.377 120.207 120.500 0.140 0.000 2.082 34 R HA -0.174 4.166 4.340 -0.000 0.000 0.228 34 R C 2.069 178.457 176.300 0.147 0.000 1.140 34 R CA 1.474 57.661 56.100 0.145 0.000 0.920 34 R CB -1.351 29.019 30.300 0.117 0.000 0.828 34 R HN 0.402 nan 8.270 nan 0.000 0.430 35 W N 1.792 123.077 121.300 -0.025 0.000 2.325 35 W HA -0.174 4.486 4.660 -0.000 0.000 0.299 35 W C 2.125 178.643 176.519 -0.003 0.000 1.215 35 W CA 1.824 59.158 57.345 -0.018 0.000 1.244 35 W CB -0.047 29.392 29.460 -0.036 0.000 1.140 35 W HN 0.044 nan 8.180 nan 0.000 0.523 36 R N 0.110 120.679 120.500 0.114 0.000 2.109 36 R HA -0.183 4.156 4.340 -0.000 0.000 0.227 36 R C 2.606 178.751 176.300 -0.257 0.000 1.132 36 R CA 2.389 58.357 56.100 -0.220 0.000 0.907 36 R CB -0.994 29.370 30.300 0.107 0.000 0.825 36 R HN 0.118 nan 8.270 nan 0.000 0.432 37 R N 0.163 120.612 120.500 -0.085 0.000 2.113 37 R HA -0.251 4.089 4.340 -0.000 0.000 0.244 37 R C 2.155 178.405 176.300 -0.084 0.000 1.142 37 R CA 2.390 58.451 56.100 -0.065 0.000 0.953 37 R CB -0.336 29.954 30.300 -0.016 0.000 0.860 37 R HN 0.154 nan 8.270 nan 0.000 0.438 38 M N 0.497 120.051 119.600 -0.078 0.000 2.252 38 M HA -0.202 4.278 4.480 -0.000 0.000 0.257 38 M C 0.938 177.163 176.300 -0.125 0.000 1.077 38 M CA 1.465 56.724 55.300 -0.068 0.000 1.066 38 M CB -0.129 32.435 32.600 -0.060 0.000 1.380 38 M HN 0.028 nan 8.290 nan 0.000 0.412 39 Q N 1.089 120.754 119.800 -0.226 0.000 2.563 39 Q HA 0.510 4.850 4.340 -0.000 0.000 0.232 39 Q C -1.238 174.668 176.000 -0.157 0.000 1.106 39 Q CA 0.008 55.678 55.803 -0.221 0.000 0.913 39 Q CB 0.087 28.607 28.738 -0.363 0.000 1.175 39 Q HN 0.459 nan 8.270 nan 0.000 0.540 40 L N 1.253 122.423 121.223 -0.089 0.000 2.852 40 L HA 0.412 4.752 4.340 -0.000 0.000 0.268 40 L C -0.476 176.379 176.870 -0.026 0.000 1.033 40 L CA -1.018 53.788 54.840 -0.055 0.000 1.029 40 L CB 1.343 43.377 42.059 -0.043 0.000 1.598 40 L HN 0.358 nan 8.230 nan 0.000 0.358 41 N N 0.851 119.545 118.700 -0.009 0.000 2.530 41 N HA 0.043 4.783 4.740 -0.000 0.000 0.277 41 N C 0.202 175.727 175.510 0.024 0.000 1.168 41 N CA -0.146 52.907 53.050 0.004 0.000 0.979 41 N CB 1.613 40.103 38.487 0.006 0.000 1.141 41 N HN 0.519 nan 8.380 nan 0.000 0.459 42 E N 1.216 121.432 120.200 0.027 0.000 2.233 42 E HA -0.264 4.086 4.350 -0.000 0.000 0.199 42 E C 1.318 177.962 176.600 0.073 0.000 1.004 42 E CA 1.445 57.874 56.400 0.048 0.000 0.819 42 E CB 0.113 29.831 29.700 0.030 0.000 0.738 42 E HN 0.634 nan 8.360 nan 0.000 0.478 43 E N 0.266 120.497 120.200 0.050 0.000 1.998 43 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 43 E C 1.915 178.567 176.600 0.086 0.000 0.994 43 E CA 1.723 58.156 56.400 0.056 0.000 0.835 43 E CB -0.793 28.925 29.700 0.030 0.000 0.786 43 E HN 0.344 nan 8.360 nan 0.000 0.467 44 L N 0.895 122.153 121.223 0.058 0.000 2.189 44 L HA -0.187 4.153 4.340 -0.000 0.000 0.214 44 L C 2.766 179.683 176.870 0.078 0.000 1.097 44 L CA 1.564 56.437 54.840 0.055 0.000 0.764 44 L CB -0.920 41.154 42.059 0.025 0.000 0.900 44 L HN 0.277 nan 8.230 nan 0.000 0.436 45 R N -0.270 120.285 120.500 0.091 0.000 2.285 45 R HA -0.180 4.160 4.340 -0.000 0.000 0.213 45 R C 1.032 177.445 176.300 0.188 0.000 1.068 45 R CA 1.555 57.721 56.100 0.111 0.000 1.004 45 R CB -0.423 29.926 30.300 0.082 0.000 0.873 45 R HN 0.473 nan 8.270 nan 0.000 0.467 46 H N -0.330 118.814 119.070 0.123 0.000 2.662 46 H HA 0.287 4.843 4.556 -0.000 0.000 0.268 46 H C 0.244 175.641 175.328 0.115 0.000 1.152 46 H CA -0.168 55.967 56.048 0.144 0.000 1.072 46 H CB 0.956 30.757 29.762 0.064 0.000 1.660 46 H HN 0.218 nan 8.280 nan 0.000 0.584 47 E N -0.115 120.188 120.200 0.173 0.000 2.475 47 E HA 0.111 4.461 4.350 -0.000 0.000 0.205 47 E C 0.451 177.076 176.600 0.041 0.000 0.822 47 E CA 0.207 56.669 56.400 0.103 0.000 1.240 47 E CB 0.923 30.669 29.700 0.075 0.000 1.222 47 E HN -0.023 nan 8.360 nan 0.000 0.581 48 V N 5.155 125.077 119.914 0.013 0.000 2.359 48 V HA 0.023 4.143 4.120 -0.000 0.000 0.248 48 V C 0.553 176.582 176.094 -0.108 0.000 1.091 48 V CA 0.195 62.478 62.300 -0.029 0.000 1.103 48 V CB -0.889 30.920 31.823 -0.023 0.000 1.176 48 V HN 0.200 nan 8.190 nan 0.000 0.488 49 T N 5.217 119.717 114.554 -0.089 0.000 2.795 49 T HA 0.249 4.599 4.350 -0.000 0.000 0.314 49 T C -1.775 172.841 174.700 -0.139 0.000 1.069 49 T CA -1.053 60.959 62.100 -0.146 0.000 1.071 49 T CB 0.274 69.111 68.868 -0.052 0.000 0.988 49 T HN 0.384 nan 8.240 nan 0.000 0.543 50 P HA 0.106 nan 4.420 nan 0.000 0.278 50 P C -0.231 177.072 177.300 0.005 0.000 1.268 50 P CA -0.135 62.928 63.100 -0.062 0.000 0.813 50 P CB 0.280 31.965 31.700 -0.026 0.000 1.180 51 K N 0.910 121.339 120.400 0.048 0.000 2.814 51 K HA 0.280 4.600 4.320 -0.000 0.000 0.205 51 K C -0.813 175.833 176.600 0.078 0.000 1.093 51 K CA -0.420 55.900 56.287 0.054 0.000 1.035 51 K CB 0.340 32.870 32.500 0.050 0.000 1.220 51 K HN 0.328 nan 8.250 nan 0.000 0.576 52 N N 1.933 120.687 118.700 0.089 0.000 2.453 52 N HA 0.214 4.953 4.740 -0.000 0.000 0.253 52 N C 0.065 175.625 175.510 0.082 0.000 1.252 52 N CA -0.044 53.072 53.050 0.111 0.000 0.917 52 N CB 0.801 39.368 38.487 0.133 0.000 1.117 52 N HN 0.239 nan 8.380 nan 0.000 0.442 53 I N 0.893 121.520 120.570 0.094 0.000 2.474 53 I HA 0.311 4.481 4.170 -0.000 0.000 0.294 53 I C -0.074 176.087 176.117 0.073 0.000 1.005 53 I CA -0.442 60.905 61.300 0.078 0.000 1.113 53 I CB 1.816 39.872 38.000 0.094 0.000 1.289 53 I HN 0.228 nan 8.210 nan 0.000 0.436 54 L N 6.428 127.683 121.223 0.053 0.000 2.298 54 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 54 L C -1.091 175.824 176.870 0.075 0.000 1.013 54 L CA -0.477 54.396 54.840 0.056 0.000 0.824 54 L CB 1.034 43.106 42.059 0.021 0.000 1.221 54 L HN 0.652 nan 8.230 nan 0.000 0.418 55 M N 6.437 126.106 119.600 0.117 0.000 2.209 55 M HA 0.456 4.936 4.480 -0.000 0.000 0.355 55 M C -0.724 175.690 176.300 0.190 0.000 1.171 55 M CA -0.215 55.170 55.300 0.141 0.000 1.069 55 M CB 1.731 34.442 32.600 0.184 0.000 1.622 55 M HN 0.425 nan 8.290 nan 0.000 0.459 56 I N 2.498 123.160 120.570 0.152 0.000 2.410 56 I HA 0.824 4.994 4.170 -0.000 0.000 0.286 56 I C 0.228 176.438 176.117 0.154 0.000 1.009 56 I CA -0.430 60.995 61.300 0.209 0.000 1.111 56 I CB 1.694 39.738 38.000 0.074 0.000 1.262 56 I HN 0.854 nan 8.210 nan 0.000 0.443 57 G N 6.432 115.332 108.800 0.167 0.000 2.466 57 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 57 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 57 G C -3.321 171.637 174.900 0.096 0.000 1.460 57 G CA -0.737 44.432 45.100 0.114 0.000 0.791 57 G HN 0.267 nan 8.290 nan 0.000 0.505 58 P HA 0.282 nan 4.420 nan 0.000 0.274 58 P C 0.201 177.538 177.300 0.063 0.000 1.260 58 P CA 0.035 63.171 63.100 0.060 0.000 0.793 58 P CB 0.742 32.472 31.700 0.050 0.000 1.048 59 T N -1.045 113.539 114.554 0.049 0.000 2.884 59 T HA 0.433 4.783 4.350 -0.000 0.000 0.298 59 T C 0.694 175.431 174.700 0.061 0.000 0.998 59 T CA 0.888 63.018 62.100 0.049 0.000 1.124 59 T CB -1.281 67.604 68.868 0.028 0.000 0.931 59 T HN 0.819 nan 8.240 nan 0.000 0.531 60 G N 2.804 111.644 108.800 0.068 0.000 2.470 60 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.286 60 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.286 60 G C 0.336 175.299 174.900 0.105 0.000 1.115 60 G CA 0.311 45.461 45.100 0.084 0.000 1.122 60 G HN 1.750 nan 8.290 nan 0.000 0.522 61 V N -3.647 116.320 119.914 0.088 0.000 3.221 61 V HA 0.769 4.889 4.120 -0.000 0.000 0.254 61 V C 1.605 177.741 176.094 0.069 0.000 1.586 61 V CA 1.484 63.834 62.300 0.082 0.000 1.074 61 V CB 0.405 32.272 31.823 0.072 0.000 0.912 61 V HN 2.210 nan 8.190 nan 0.000 0.426 62 G N 0.378 109.216 108.800 0.063 0.000 3.302 62 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 62 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 62 G C 0.826 175.744 174.900 0.031 0.000 1.008 62 G CA 0.305 45.429 45.100 0.040 0.000 0.852 62 G HN 0.312 nan 8.290 nan 0.000 0.485 63 K N 0.417 120.868 120.400 0.086 0.000 2.023 63 K HA -0.242 4.078 4.320 -0.000 0.000 0.227 63 K C 2.426 179.044 176.600 0.029 0.000 1.054 63 K CA 2.604 58.988 56.287 0.162 0.000 0.977 63 K CB -0.681 31.985 32.500 0.277 0.000 0.733 63 K HN 0.380 nan 8.250 nan 0.000 0.451 64 T N 0.485 114.991 114.554 -0.080 0.000 2.867 64 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 64 T C 1.769 176.262 174.700 -0.346 0.000 1.057 64 T CA 1.413 63.217 62.100 -0.494 0.000 1.136 64 T CB -0.135 68.605 68.868 -0.213 0.000 0.874 64 T HN 0.246 nan 8.240 nan 0.000 0.466 65 E N 1.465 121.568 120.200 -0.161 0.000 2.047 65 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 65 E C 1.996 178.496 176.600 -0.166 0.000 0.987 65 E CA 0.855 57.181 56.400 -0.123 0.000 0.799 65 E CB -0.595 29.081 29.700 -0.040 0.000 0.752 65 E HN 0.534 nan 8.360 nan 0.000 0.449 66 I N 0.591 121.083 120.570 -0.129 0.000 2.091 66 I HA -0.343 3.827 4.170 -0.000 0.000 0.239 66 I C 2.366 178.353 176.117 -0.216 0.000 1.061 66 I CA 1.616 62.841 61.300 -0.125 0.000 1.317 66 I CB -0.548 37.422 38.000 -0.051 0.000 1.031 66 I HN 0.155 nan 8.210 nan 0.000 0.401 67 A N 0.078 122.740 122.820 -0.263 0.000 2.067 67 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 67 A C 2.396 179.458 177.584 -0.870 0.000 1.158 67 A CA 1.255 53.069 52.037 -0.372 0.000 0.661 67 A CB -0.546 18.359 19.000 -0.158 0.000 0.801 67 A HN 0.338 nan 8.150 nan 0.000 0.452 68 R N -1.259 118.778 120.500 -0.772 0.000 2.093 68 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 68 R C 2.243 178.172 176.300 -0.619 0.000 1.101 68 R CA 1.191 56.740 56.100 -0.918 0.000 0.979 68 R CB -0.084 30.062 30.300 -0.258 0.000 0.877 68 R HN 0.333 nan 8.270 nan 0.000 0.441 69 R N 0.053 120.291 120.500 -0.437 0.000 2.200 69 R HA 0.008 4.348 4.340 -0.000 0.000 0.208 69 R C 1.754 177.832 176.300 -0.371 0.000 1.033 69 R CA 0.522 56.383 56.100 -0.399 0.000 1.000 69 R CB -0.238 29.811 30.300 -0.417 0.000 0.906 69 R HN 0.173 nan 8.270 nan 0.000 0.462 70 L N -0.380 120.630 121.223 -0.356 0.000 2.465 70 L HA 0.197 4.537 4.340 -0.000 0.000 0.224 70 L C 1.553 178.260 176.870 -0.272 0.000 1.145 70 L CA 1.468 56.148 54.840 -0.266 0.000 0.834 70 L CB -0.257 41.676 42.059 -0.210 0.000 0.944 70 L HN 0.172 nan 8.230 nan 0.000 0.451 71 A N -0.648 121.934 122.820 -0.396 0.000 1.844 71 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 71 A C 2.298 179.768 177.584 -0.191 0.000 1.221 71 A CA 1.087 52.941 52.037 -0.304 0.000 0.607 71 A CB -0.535 18.175 19.000 -0.482 0.000 0.878 71 A HN 0.314 nan 8.150 nan 0.000 0.451 72 K N -0.429 119.844 120.400 -0.211 0.000 2.077 72 K HA -0.243 4.077 4.320 -0.000 0.000 0.213 72 K C 2.003 178.527 176.600 -0.127 0.000 1.051 72 K CA 1.941 58.143 56.287 -0.142 0.000 0.929 72 K CB -0.511 31.888 32.500 -0.168 0.000 0.715 72 K HN 0.521 nan 8.250 nan 0.000 0.451 73 L N 0.126 121.250 121.223 -0.165 0.000 1.990 73 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 73 L C 2.167 178.976 176.870 -0.101 0.000 1.072 73 L CA 1.964 56.726 54.840 -0.131 0.000 0.755 73 L CB -0.373 41.595 42.059 -0.152 0.000 0.889 73 L HN 0.198 nan 8.230 nan 0.000 0.432 74 A N -0.542 122.214 122.820 -0.107 0.000 2.119 74 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 74 A C 1.408 178.962 177.584 -0.050 0.000 1.152 74 A CA 1.102 53.087 52.037 -0.087 0.000 0.708 74 A CB -0.584 18.358 19.000 -0.097 0.000 0.805 74 A HN 0.847 nan 8.150 nan 0.000 0.460 75 N N -2.853 115.818 118.700 -0.047 0.000 2.900 75 N HA -0.213 4.527 4.740 -0.000 0.000 0.240 75 N C 0.208 175.720 175.510 0.004 0.000 0.953 75 N CA 1.474 54.511 53.050 -0.022 0.000 0.950 75 N CB -1.895 36.583 38.487 -0.015 0.000 1.102 75 N HN 0.881 nan 8.380 nan 0.000 0.593 76 A N -0.303 122.525 122.820 0.014 0.000 2.292 76 A HA 0.585 4.905 4.320 -0.000 0.000 0.265 76 A C -2.088 175.540 177.584 0.074 0.000 1.133 76 A CA -0.361 51.709 52.037 0.054 0.000 0.807 76 A CB -0.117 18.939 19.000 0.092 0.000 1.102 76 A HN 0.303 nan 8.150 nan 0.000 0.502 77 P HA 0.439 nan 4.420 nan 0.000 0.279 77 P C -1.078 176.334 177.300 0.188 0.000 1.239 77 P CA 0.203 63.366 63.100 0.105 0.000 0.789 77 P CB 0.441 32.180 31.700 0.065 0.000 0.933 78 F N 4.368 124.314 119.950 -0.006 0.000 2.620 78 F HA 0.805 5.332 4.527 -0.000 0.000 0.320 78 F C -1.405 174.398 175.800 0.005 0.000 1.069 78 F CA -1.435 56.561 58.000 -0.006 0.000 0.953 78 F CB 1.420 40.410 39.000 -0.018 0.000 1.322 78 F HN 0.209 nan 8.300 nan 0.000 0.479 79 I N 3.110 123.192 120.570 -0.814 0.000 2.744 79 I HA 0.282 4.451 4.170 -0.000 0.000 0.285 79 I C -2.176 173.522 176.117 -0.699 0.000 1.530 79 I CA -0.409 60.542 61.300 -0.582 0.000 1.064 79 I CB 1.573 39.447 38.000 -0.211 0.000 1.429 79 I HN 0.641 nan 8.210 nan 0.000 0.425 80 K N 6.783 126.881 120.400 -0.503 0.000 2.206 80 K HA 0.863 5.183 4.320 -0.000 0.000 0.264 80 K C -1.847 174.736 176.600 -0.028 0.000 0.967 80 K CA -0.593 55.575 56.287 -0.198 0.000 0.844 80 K CB 1.626 34.061 32.500 -0.109 0.000 1.099 80 K HN 0.528 nan 8.250 nan 0.000 0.441 81 V N 3.272 123.211 119.914 0.042 0.000 2.735 81 V HA 0.263 4.383 4.120 -0.000 0.000 0.310 81 V C -0.890 175.246 176.094 0.069 0.000 1.061 81 V CA -0.995 61.339 62.300 0.057 0.000 0.913 81 V CB 1.919 33.739 31.823 -0.005 0.000 1.005 81 V HN 0.767 nan 8.190 nan 0.000 0.428 82 E N 2.565 122.837 120.200 0.119 0.000 2.044 82 E HA 0.392 4.742 4.350 -0.000 0.000 0.282 82 E C 0.982 177.667 176.600 0.142 0.000 1.031 82 E CA -0.076 56.383 56.400 0.099 0.000 0.824 82 E CB 1.531 31.286 29.700 0.091 0.000 1.076 82 E HN 0.764 nan 8.360 nan 0.000 0.395 83 A N 3.302 126.150 122.820 0.047 0.000 2.032 83 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 83 A C 2.083 179.749 177.584 0.136 0.000 1.165 83 A CA 1.954 54.014 52.037 0.039 0.000 0.645 83 A CB -0.431 18.542 19.000 -0.045 0.000 0.807 83 A HN 0.541 nan 8.150 nan 0.000 0.453 84 T N -0.517 114.091 114.554 0.091 0.000 2.759 84 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 84 T C 1.942 176.695 174.700 0.087 0.000 1.042 84 T CA 1.718 63.859 62.100 0.067 0.000 1.140 84 T CB -0.175 68.709 68.868 0.026 0.000 0.864 84 T HN 0.624 nan 8.240 nan 0.000 0.455 85 K N 0.283 120.754 120.400 0.119 0.000 2.009 85 K HA -0.092 4.227 4.320 -0.000 0.000 0.210 85 K C 1.429 177.987 176.600 -0.070 0.000 1.049 85 K CA 1.444 57.728 56.287 -0.005 0.000 0.929 85 K CB -0.306 32.152 32.500 -0.070 0.000 0.714 85 K HN 0.299 nan 8.250 nan 0.000 0.440 86 F N 0.351 120.297 119.950 -0.007 0.000 2.754 86 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 86 F C 2.134 177.934 175.800 0.001 0.000 1.234 86 F CA 0.706 58.704 58.000 -0.003 0.000 1.460 86 F CB -0.248 38.748 39.000 -0.008 0.000 1.120 86 F HN 0.089 nan 8.300 nan 0.000 0.592 87 T N -1.000 113.622 114.554 0.112 0.000 3.018 87 T HA 0.007 4.357 4.350 -0.000 0.000 0.246 87 T C 0.334 175.062 174.700 0.046 0.000 1.026 87 T CA 0.113 62.258 62.100 0.076 0.000 1.081 87 T CB -0.173 68.729 68.868 0.056 0.000 0.970 87 T HN 0.374 nan 8.240 nan 0.000 0.475 88 E N 1.823 122.030 120.200 0.011 0.000 1.325 88 E HA -0.138 4.212 4.350 -0.000 0.000 0.182 88 E C 0.262 176.870 176.600 0.015 0.000 0.989 88 E CA 0.125 56.519 56.400 -0.010 0.000 0.491 88 E CB -1.838 27.842 29.700 -0.034 0.000 1.032 88 E HN 0.262 nan 8.360 nan 0.000 0.254 89 V N 2.136 122.045 119.914 -0.008 0.000 3.494 89 V HA -0.075 4.045 4.120 -0.000 0.000 0.272 89 V C 1.936 177.918 176.094 -0.187 0.000 1.233 89 V CA 1.351 63.633 62.300 -0.032 0.000 1.205 89 V CB -0.643 31.154 31.823 -0.042 0.000 0.958 89 V HN 0.737 nan 8.190 nan 0.000 0.495 90 G N -1.319 107.398 108.800 -0.137 0.000 2.447 90 G HA2 0.019 3.979 3.960 -0.000 0.000 0.211 90 G HA3 0.019 3.979 3.960 -0.000 0.000 0.211 90 G C 0.421 175.163 174.900 -0.262 0.000 1.184 90 G CA 0.163 45.126 45.100 -0.229 0.000 0.813 90 G HN 0.557 nan 8.290 nan 0.000 0.540 91 Y N -1.377 118.910 120.300 -0.022 0.000 3.021 91 Y HA -0.157 4.393 4.550 -0.000 0.000 0.150 91 Y C 0.269 176.155 175.900 -0.024 0.000 2.465 91 Y CA -0.753 57.335 58.100 -0.019 0.000 1.302 91 Y CB -1.397 37.054 38.460 -0.014 0.000 1.899 91 Y HN 0.081 nan 8.280 nan 0.000 0.308 92 V N -0.470 119.513 119.914 0.115 0.000 4.822 92 V HA 0.873 4.993 4.120 -0.000 0.000 0.163 92 V C 0.915 177.016 176.094 0.013 0.000 0.972 92 V CA 0.273 62.597 62.300 0.040 0.000 1.430 92 V CB 1.138 32.961 31.823 -0.000 0.000 2.168 92 V HN 0.673 nan 8.190 nan 0.000 0.434 93 G N -0.086 108.703 108.800 -0.017 0.000 2.384 93 G HA2 0.543 4.503 3.960 -0.000 0.000 0.300 93 G HA3 0.543 4.503 3.960 -0.000 0.000 0.300 93 G C -1.683 173.168 174.900 -0.082 0.000 1.582 93 G CA -0.371 44.711 45.100 -0.029 0.000 0.875 93 G HN 0.379 nan 8.290 nan 0.000 0.628 94 K N 1.078 121.430 120.400 -0.080 0.000 2.788 94 K HA 0.180 4.500 4.320 -0.000 0.000 0.247 94 K C 0.064 176.665 176.600 0.002 0.000 1.442 94 K CA -0.352 55.826 56.287 -0.181 0.000 0.859 94 K CB -0.003 32.208 32.500 -0.482 0.000 1.359 94 K HN 0.779 nan 8.250 nan 0.000 0.502 95 E N 2.392 122.625 120.200 0.054 0.000 2.734 95 E HA -0.084 4.266 4.350 -0.000 0.000 0.235 95 E C 1.361 178.114 176.600 0.256 0.000 1.107 95 E CA 0.401 56.874 56.400 0.122 0.000 0.951 95 E CB 0.342 30.087 29.700 0.075 0.000 0.955 95 E HN 0.316 nan 8.360 nan 0.000 0.515 96 V N 2.118 122.222 119.914 0.317 0.000 2.317 96 V HA -0.410 3.710 4.120 -0.000 0.000 0.251 96 V C 1.966 178.139 176.094 0.132 0.000 1.065 96 V CA 2.371 64.832 62.300 0.268 0.000 1.049 96 V CB -0.737 31.105 31.823 0.031 0.000 0.651 96 V HN 0.821 nan 8.190 nan 0.000 0.450 97 D N 2.406 122.864 120.400 0.095 0.000 2.280 97 D HA -0.258 4.382 4.640 -0.000 0.000 0.206 97 D C 2.011 178.365 176.300 0.089 0.000 0.988 97 D CA 2.142 56.183 54.000 0.068 0.000 0.886 97 D CB -0.821 40.013 40.800 0.056 0.000 0.914 97 D HN 0.791 nan 8.370 nan 0.000 0.473 98 S N 0.587 116.370 115.700 0.140 0.000 2.383 98 S HA -0.197 4.272 4.470 -0.000 0.000 0.229 98 S C 2.311 176.991 174.600 0.132 0.000 1.030 98 S CA 0.952 59.237 58.200 0.142 0.000 1.002 98 S CB -1.021 62.294 63.200 0.192 0.000 0.829 98 S HN 0.409 nan 8.310 nan 0.000 0.467 99 I N 0.421 121.072 120.570 0.134 0.000 2.381 99 I HA -0.207 3.963 4.170 -0.000 0.000 0.255 99 I C 2.061 178.212 176.117 0.057 0.000 1.140 99 I CA 1.246 62.586 61.300 0.066 0.000 1.404 99 I CB -0.290 37.678 38.000 -0.054 0.000 1.075 99 I HN 0.304 nan 8.210 nan 0.000 0.433 100 I N 0.020 120.629 120.570 0.065 0.000 2.494 100 I HA -0.074 4.095 4.170 -0.000 0.000 0.250 100 I C 1.769 177.917 176.117 0.051 0.000 1.112 100 I CA 0.990 62.325 61.300 0.058 0.000 1.438 100 I CB -0.303 37.737 38.000 0.067 0.000 1.111 100 I HN -0.038 nan 8.210 nan 0.000 0.431 101 R N 1.112 121.646 120.500 0.057 0.000 3.425 101 R HA -0.070 4.270 4.340 -0.000 0.000 0.213 101 R C -0.035 176.290 176.300 0.042 0.000 1.890 101 R CA 0.475 56.605 56.100 0.051 0.000 1.589 101 R CB -0.455 29.877 30.300 0.053 0.000 1.095 101 R HN 0.411 nan 8.270 nan 0.000 0.547 102 D N -1.655 118.766 120.400 0.034 0.000 2.181 102 D HA -0.080 4.560 4.640 -0.000 0.000 0.282 102 D C 0.885 177.191 176.300 0.010 0.000 1.244 102 D CA -0.429 53.584 54.000 0.021 0.000 1.190 102 D CB -0.276 40.540 40.800 0.027 0.000 1.845 102 D HN -0.030 nan 8.370 nan 0.000 0.485 103 L N 1.726 122.954 121.223 0.008 0.000 2.834 103 L HA 0.078 4.418 4.340 -0.000 0.000 0.252 103 L C 0.070 176.947 176.870 0.011 0.000 1.152 103 L CA 1.469 56.309 54.840 -0.000 0.000 0.898 103 L CB -0.998 41.054 42.059 -0.012 0.000 1.078 103 L HN 0.078 nan 8.230 nan 0.000 0.439 104 T N -1.854 112.708 114.554 0.013 0.000 3.138 104 T HA 0.050 4.400 4.350 -0.000 0.000 0.245 104 T C 1.313 176.006 174.700 -0.012 0.000 0.982 104 T CA 0.231 62.340 62.100 0.014 0.000 1.134 104 T CB 0.368 69.255 68.868 0.032 0.000 1.032 104 T HN 0.232 nan 8.240 nan 0.000 0.442 105 D N 2.263 122.655 120.400 -0.012 0.000 2.087 105 D HA -0.064 4.576 4.640 -0.000 0.000 0.192 105 D C 2.303 178.590 176.300 -0.023 0.000 0.993 105 D CA 1.490 55.473 54.000 -0.028 0.000 0.828 105 D CB -0.288 40.504 40.800 -0.013 0.000 0.968 105 D HN 0.361 nan 8.370 nan 0.000 0.448 106 A N 0.768 123.583 122.820 -0.008 0.000 2.076 106 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 106 A C 2.069 179.657 177.584 0.007 0.000 1.160 106 A CA 1.859 53.897 52.037 0.001 0.000 0.653 106 A CB -0.270 18.732 19.000 0.004 0.000 0.801 106 A HN 0.260 nan 8.150 nan 0.000 0.455 107 A N -1.609 121.213 122.820 0.003 0.000 2.308 107 A HA 0.488 4.808 4.320 -0.000 0.000 0.217 107 A C 1.576 179.154 177.584 -0.010 0.000 1.216 107 A CA 0.870 52.913 52.037 0.010 0.000 0.864 107 A CB 0.146 19.158 19.000 0.020 0.000 0.902 107 A HN 0.274 nan 8.150 nan 0.000 0.499 108 V N -0.746 119.144 119.914 -0.041 0.000 2.950 108 V HA 0.011 4.131 4.120 -0.000 0.000 0.231 108 V C 2.114 178.165 176.094 -0.071 0.000 1.205 108 V CA 1.383 63.629 62.300 -0.090 0.000 1.239 108 V CB 0.066 31.766 31.823 -0.204 0.000 1.050 108 V HN 0.451 nan 8.190 nan 0.000 0.498 109 K N 0.946 121.311 120.400 -0.059 0.000 2.442 109 K HA -0.133 4.187 4.320 -0.000 0.000 0.200 109 K C 1.847 178.435 176.600 -0.020 0.000 1.045 109 K CA 1.788 58.052 56.287 -0.038 0.000 0.937 109 K CB -0.481 32.004 32.500 -0.026 0.000 0.757 109 K HN 0.483 nan 8.250 nan 0.000 0.474 110 M N -0.696 118.895 119.600 -0.015 0.000 2.191 110 M HA -0.096 4.384 4.480 -0.000 0.000 0.262 110 M C 1.537 177.836 176.300 -0.001 0.000 1.083 110 M CA 1.220 56.520 55.300 -0.001 0.000 1.154 110 M CB 0.092 32.697 32.600 0.008 0.000 1.344 110 M HN 0.015 nan 8.290 nan 0.000 0.431 111 V N 0.928 120.838 119.914 -0.006 0.000 2.317 111 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 111 V C 2.124 178.219 176.094 0.001 0.000 1.065 111 V CA 2.220 64.520 62.300 0.000 0.000 1.049 111 V CB -1.233 30.589 31.823 -0.003 0.000 0.651 111 V HN 0.511 nan 8.190 nan 0.000 0.450 112 R N -0.421 120.074 120.500 -0.008 0.000 2.280 112 R HA 0.034 4.374 4.340 -0.000 0.000 0.207 112 R C 1.683 177.984 176.300 0.002 0.000 1.043 112 R CA 0.682 56.780 56.100 -0.003 0.000 1.006 112 R CB -0.142 30.151 30.300 -0.011 0.000 0.885 112 R HN 0.467 nan 8.270 nan 0.000 0.467 113 V N -0.667 119.249 119.914 0.003 0.000 3.643 113 V HA 0.027 4.147 4.120 -0.000 0.000 0.280 113 V C 1.514 177.613 176.094 0.010 0.000 1.351 113 V CA 0.501 62.805 62.300 0.006 0.000 1.073 113 V CB 0.582 32.408 31.823 0.006 0.000 0.863 113 V HN 0.169 nan 8.190 nan 0.000 0.436 114 Q N 0.157 119.963 119.800 0.010 0.000 2.384 114 Q HA 0.309 4.649 4.340 -0.000 0.000 0.207 114 Q C 1.730 177.739 176.000 0.015 0.000 0.904 114 Q CA 0.792 56.603 55.803 0.012 0.000 0.933 114 Q CB 0.431 29.177 28.738 0.013 0.000 1.077 114 Q HN 0.579 nan 8.270 nan 0.000 0.522 115 A N 0.063 122.892 122.820 0.016 0.000 2.431 115 A HA 0.177 4.497 4.320 -0.000 0.000 0.239 115 A C 1.350 178.947 177.584 0.021 0.000 1.230 115 A CA -0.280 51.769 52.037 0.019 0.000 0.928 115 A CB -0.177 18.835 19.000 0.019 0.000 1.006 115 A HN 0.481 nan 8.150 nan 0.000 0.520 116 I N -3.091 117.491 120.570 0.019 0.000 3.564 116 I HA 0.158 4.328 4.170 -0.000 0.000 0.294 116 I C 0.246 176.379 176.117 0.027 0.000 1.289 116 I CA 0.732 62.044 61.300 0.020 0.000 1.325 116 I CB -0.067 37.943 38.000 0.016 0.000 1.039 116 I HN 0.147 nan 8.210 nan 0.000 0.474 117 E N 0.354 120.571 120.200 0.028 0.000 2.862 117 E HA 0.163 4.513 4.350 -0.000 0.000 0.204 117 E C 0.973 177.593 176.600 0.033 0.000 0.966 117 E CA -0.122 56.298 56.400 0.033 0.000 1.257 117 E CB 0.517 30.232 29.700 0.024 0.000 1.053 117 E HN 0.301 nan 8.360 nan 0.000 0.487 118 K N 0.671 121.091 120.400 0.033 0.000 2.335 118 K HA 0.213 4.533 4.320 -0.000 0.000 0.195 118 K C 0.231 176.856 176.600 0.043 0.000 1.058 118 K CA 0.515 56.821 56.287 0.032 0.000 0.988 118 K CB 0.532 33.048 32.500 0.026 0.000 0.880 118 K HN -0.047 nan 8.250 nan 0.000 0.513 119 N N 0.427 119.155 118.700 0.047 0.000 2.390 119 N HA 0.024 4.764 4.740 -0.000 0.000 0.259 119 N C 0.345 175.890 175.510 0.058 0.000 1.395 119 N CA -0.051 53.030 53.050 0.053 0.000 0.852 119 N CB 0.832 39.340 38.487 0.036 0.000 1.371 119 N HN 0.107 nan 8.380 nan 0.000 0.491 120 R N 0.202 120.746 120.500 0.073 0.000 2.092 120 R HA -0.128 4.212 4.340 -0.000 0.000 0.226 120 R C 1.694 178.055 176.300 0.102 0.000 1.140 120 R CA 1.331 57.476 56.100 0.076 0.000 0.910 120 R CB -0.398 29.952 30.300 0.083 0.000 0.822 120 R HN 0.101 nan 8.270 nan 0.000 0.433 121 Y N 1.457 121.759 120.300 0.004 0.000 2.002 121 Y HA -0.385 4.165 4.550 -0.000 0.000 0.268 121 Y C 2.684 178.586 175.900 0.004 0.000 1.177 121 Y CA 2.662 60.764 58.100 0.003 0.000 1.111 121 Y CB -0.647 37.815 38.460 0.003 0.000 0.952 121 Y HN 0.169 nan 8.280 nan 0.000 0.491 122 R N 0.629 121.185 120.500 0.094 0.000 2.136 122 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 122 R C 2.262 178.531 176.300 -0.053 0.000 1.131 122 R CA 2.262 58.365 56.100 0.005 0.000 0.937 122 R CB -1.374 28.957 30.300 0.051 0.000 0.863 122 R HN 0.417 nan 8.270 nan 0.000 0.435 123 A N -0.477 122.329 122.820 -0.023 0.000 2.178 123 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 123 A C 1.797 179.348 177.584 -0.056 0.000 1.157 123 A CA 1.782 53.802 52.037 -0.029 0.000 0.689 123 A CB -0.396 18.600 19.000 -0.008 0.000 0.787 123 A HN 0.483 nan 8.150 nan 0.000 0.465 124 E N 0.117 120.260 120.200 -0.095 0.000 2.102 124 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 124 E C 1.744 178.250 176.600 -0.157 0.000 0.971 124 E CA 1.110 57.440 56.400 -0.116 0.000 0.821 124 E CB -0.230 29.395 29.700 -0.125 0.000 0.777 124 E HN 0.898 nan 8.360 nan 0.000 0.460 125 E N 0.605 120.661 120.200 -0.239 0.000 2.520 125 E HA -0.073 4.277 4.350 -0.000 0.000 0.201 125 E C 1.015 177.544 176.600 -0.118 0.000 1.122 125 E CA 0.443 56.713 56.400 -0.217 0.000 0.896 125 E CB -0.035 29.492 29.700 -0.288 0.000 0.891 125 E HN 0.262 nan 8.360 nan 0.000 0.533 126 L N -0.676 120.492 121.223 -0.092 0.000 2.902 126 L HA 0.313 4.653 4.340 -0.000 0.000 0.254 126 L C 1.997 178.839 176.870 -0.046 0.000 1.115 126 L CA 0.417 55.224 54.840 -0.056 0.000 0.947 126 L CB 0.233 42.266 42.059 -0.043 0.000 1.369 126 L HN 0.156 nan 8.230 nan 0.000 0.538 127 A N 0.947 123.735 122.820 -0.053 0.000 2.252 127 A HA -0.045 4.275 4.320 -0.000 0.000 0.207 127 A C 1.473 179.034 177.584 -0.039 0.000 1.194 127 A CA 0.957 52.970 52.037 -0.040 0.000 0.809 127 A CB -0.404 18.573 19.000 -0.039 0.000 0.814 127 A HN 0.634 nan 8.150 nan 0.000 0.482 128 E N -2.255 117.917 120.200 -0.046 0.000 2.633 128 E HA 0.112 4.462 4.350 -0.000 0.000 0.222 128 E C 1.189 177.768 176.600 -0.035 0.000 0.899 128 E CA 0.271 56.647 56.400 -0.040 0.000 1.292 128 E CB -0.240 29.430 29.700 -0.050 0.000 1.257 128 E HN 0.253 nan 8.360 nan 0.000 0.626 129 E N 1.768 121.945 120.200 -0.038 0.000 2.230 129 E HA 0.099 4.449 4.350 -0.000 0.000 0.192 129 E C 1.544 178.131 176.600 -0.021 0.000 0.987 129 E CA 0.683 57.065 56.400 -0.030 0.000 0.841 129 E CB 0.232 29.912 29.700 -0.033 0.000 0.783 129 E HN 0.100 nan 8.360 nan 0.000 0.481 130 R N -0.219 120.269 120.500 -0.021 0.000 2.391 130 R HA 0.171 4.511 4.340 -0.000 0.000 0.249 130 R C 0.204 176.496 176.300 -0.013 0.000 0.957 130 R CA 0.005 56.096 56.100 -0.015 0.000 1.093 130 R CB 0.462 30.754 30.300 -0.014 0.000 1.156 130 R HN 0.195 nan 8.270 nan 0.000 0.526 131 I N -0.180 120.381 120.570 -0.015 0.000 4.442 131 I HA 0.185 4.355 4.170 -0.000 0.000 0.331 131 I C -0.376 175.734 176.117 -0.012 0.000 1.364 131 I CA 0.104 61.397 61.300 -0.013 0.000 1.207 131 I CB -0.074 37.918 38.000 -0.014 0.000 1.298 131 I HN -0.041 nan 8.210 nan 0.000 0.463 221 A N 2.772 125.586 122.820 -0.009 0.000 3.420 221 A HA -0.314 4.006 4.320 -0.000 0.000 0.269 221 A C 1.218 178.793 177.584 -0.014 0.000 1.122 221 A CA 2.790 54.821 52.037 -0.011 0.000 1.023 221 A CB -1.576 17.418 19.000 -0.010 0.000 1.099 221 A HN 0.944 nan 8.150 nan 0.000 0.860 222 M N -4.933 114.660 119.600 -0.012 0.000 1.992 222 M HA -0.066 4.414 4.480 -0.000 0.000 0.352 222 M C 1.082 177.377 176.300 -0.007 0.000 1.075 222 M CA 1.286 56.578 55.300 -0.012 0.000 1.069 222 M CB -1.114 31.478 32.600 -0.013 0.000 2.188 222 M HN 0.325 nan 8.290 nan 0.000 0.898 223 K N 1.093 121.490 120.400 -0.005 0.000 2.020 223 K HA -0.141 4.179 4.320 -0.000 0.000 0.212 223 K C 1.401 178.000 176.600 -0.002 0.000 1.050 223 K CA 2.216 58.502 56.287 -0.002 0.000 0.929 223 K CB 0.200 32.699 32.500 -0.002 0.000 0.714 223 K HN 0.486 nan 8.250 nan 0.000 0.443 224 L N -0.718 120.504 121.223 -0.002 0.000 2.641 224 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 224 L C 1.868 178.736 176.870 -0.003 0.000 1.049 224 L CA 0.238 55.077 54.840 -0.002 0.000 0.866 224 L CB -1.054 41.005 42.059 -0.001 0.000 1.264 224 L HN 0.200 nan 8.230 nan 0.000 0.483 225 L N 1.892 123.112 121.223 -0.005 0.000 2.369 225 L HA -0.221 4.118 4.340 -0.000 0.000 0.220 225 L C 2.313 179.178 176.870 -0.008 0.000 1.119 225 L CA 1.729 56.565 54.840 -0.006 0.000 0.780 225 L CB -0.729 41.325 42.059 -0.008 0.000 0.906 225 L HN 0.331 nan 8.230 nan 0.000 0.442 226 I N -3.759 116.807 120.570 -0.008 0.000 2.162 226 I HA -0.205 3.965 4.170 -0.000 0.000 0.238 226 I C 2.131 178.246 176.117 -0.003 0.000 1.076 226 I CA 1.216 62.511 61.300 -0.009 0.000 1.353 226 I CB -0.890 37.105 38.000 -0.008 0.000 1.063 226 I HN 0.159 nan 8.210 nan 0.000 0.408 227 E N 1.260 121.460 120.200 -0.001 0.000 2.058 227 E HA -0.306 4.044 4.350 -0.000 0.000 0.194 227 E C 2.179 178.780 176.600 0.002 0.000 0.997 227 E CA 1.903 58.304 56.400 0.002 0.000 0.801 227 E CB -0.275 29.427 29.700 0.003 0.000 0.746 227 E HN 0.667 nan 8.360 nan 0.000 0.450 228 E N 1.058 121.258 120.200 0.000 0.000 2.097 228 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 228 E C 1.983 178.584 176.600 0.000 0.000 1.000 228 E CA 1.597 57.997 56.400 0.001 0.000 0.804 228 E CB 0.025 29.725 29.700 -0.001 0.000 0.740 228 E HN 0.056 nan 8.360 nan 0.000 0.454 229 E N 0.185 120.384 120.200 -0.002 0.000 2.216 229 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 229 E C 1.368 177.968 176.600 0.000 0.000 0.988 229 E CA 1.008 57.406 56.400 -0.003 0.000 0.834 229 E CB -0.147 29.547 29.700 -0.009 0.000 0.772 229 E HN 0.354 nan 8.360 nan 0.000 0.479 230 A N -0.361 122.460 122.820 0.002 0.000 2.261 230 A HA 0.352 4.671 4.320 -0.000 0.000 0.208 230 A C 1.730 179.318 177.584 0.007 0.000 1.223 230 A CA 0.917 52.957 52.037 0.006 0.000 0.833 230 A CB -0.422 18.582 19.000 0.006 0.000 0.830 230 A HN 0.289 nan 8.150 nan 0.000 0.483 231 A N -0.805 122.018 122.820 0.006 0.000 2.259 231 A HA 0.226 4.546 4.320 -0.000 0.000 0.213 231 A C 1.428 179.017 177.584 0.008 0.000 1.209 231 A CA 0.121 52.163 52.037 0.008 0.000 0.910 231 A CB 0.228 19.232 19.000 0.006 0.000 0.946 231 A HN 0.195 nan 8.150 nan 0.000 0.497 232 K N 0.217 120.621 120.400 0.007 0.000 2.397 232 K HA 0.341 4.661 4.320 -0.000 0.000 0.202 232 K C -0.123 176.481 176.600 0.008 0.000 1.022 232 K CA -0.010 56.281 56.287 0.007 0.000 1.141 232 K CB 0.191 32.693 32.500 0.004 0.000 0.857 232 K HN 0.362 nan 8.250 nan 0.000 0.514 233 L N 3.124 124.353 121.223 0.010 0.000 2.423 233 L HA 0.037 4.377 4.340 -0.000 0.000 0.249 233 L C 0.056 176.935 176.870 0.015 0.000 1.276 233 L CA -0.570 54.277 54.840 0.012 0.000 1.199 233 L CB -0.142 41.925 42.059 0.014 0.000 1.407 233 L HN -0.031 nan 8.230 nan 0.000 0.410 234 V N 0.025 119.948 119.914 0.015 0.000 5.811 234 V HA -0.330 3.790 4.120 -0.000 0.000 0.196 234 V C 0.644 176.750 176.094 0.020 0.000 0.815 234 V CA 1.348 63.658 62.300 0.016 0.000 0.704 234 V CB -1.304 30.528 31.823 0.016 0.000 0.691 234 V HN 0.907 nan 8.190 nan 0.000 0.399 235 N N 2.951 121.664 118.700 0.023 0.000 2.166 235 N HA 0.237 4.977 4.740 -0.000 0.000 0.213 235 N C -2.200 173.332 175.510 0.036 0.000 1.222 235 N CA -0.602 52.466 53.050 0.029 0.000 0.900 235 N CB 0.549 39.053 38.487 0.029 0.000 1.055 235 N HN 0.538 nan 8.380 nan 0.000 0.515 236 P HA 0.093 nan 4.420 nan 0.000 0.275 236 P C 0.352 177.668 177.300 0.026 0.000 1.266 236 P CA -0.088 63.029 63.100 0.028 0.000 0.793 236 P CB 0.793 32.504 31.700 0.018 0.000 1.074 237 E N -0.596 119.612 120.200 0.015 0.000 4.390 237 E HA -0.434 3.916 4.350 -0.000 0.000 0.198 237 E C 1.587 178.198 176.600 0.020 0.000 1.342 237 E CA 2.471 58.872 56.400 0.003 0.000 2.211 237 E CB -1.340 28.360 29.700 -0.000 0.000 1.917 237 E HN 0.593 nan 8.360 nan 0.000 0.280 238 E N 0.369 120.585 120.200 0.027 0.000 2.164 238 E HA -0.301 4.049 4.350 -0.000 0.000 0.206 238 E C 1.989 178.624 176.600 0.059 0.000 1.032 238 E CA 2.431 58.853 56.400 0.036 0.000 0.832 238 E CB -0.394 29.326 29.700 0.033 0.000 0.742 238 E HN 0.345 nan 8.360 nan 0.000 0.460 239 L N 1.739 123.012 121.223 0.083 0.000 1.925 239 L HA -0.297 4.043 4.340 -0.000 0.000 0.232 239 L C 2.215 179.207 176.870 0.204 0.000 1.089 239 L CA 2.338 57.263 54.840 0.141 0.000 0.806 239 L CB -1.978 40.197 42.059 0.192 0.000 0.899 239 L HN 0.096 nan 8.230 nan 0.000 0.435 240 K N -0.242 120.338 120.400 0.300 0.000 1.976 240 K HA -0.422 3.898 4.320 -0.000 0.000 0.233 240 K C 2.093 178.748 176.600 0.091 0.000 1.032 240 K CA 2.153 58.525 56.287 0.141 0.000 1.032 240 K CB -1.155 31.128 32.500 -0.361 0.000 0.733 240 K HN 0.366 nan 8.250 nan 0.000 0.448 241 Q N 1.329 121.140 119.800 0.019 0.000 2.135 241 Q HA -0.293 4.047 4.340 -0.000 0.000 0.218 241 Q C 1.924 177.951 176.000 0.045 0.000 1.058 241 Q CA 2.862 58.678 55.803 0.022 0.000 0.926 241 Q CB -0.725 28.022 28.738 0.015 0.000 1.065 241 Q HN 0.578 nan 8.270 nan 0.000 0.433 242 D N -1.145 119.289 120.400 0.055 0.000 2.084 242 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 242 D C 1.688 178.028 176.300 0.067 0.000 0.990 242 D CA 1.523 55.556 54.000 0.055 0.000 0.826 242 D CB -0.498 40.334 40.800 0.052 0.000 0.971 242 D HN 0.452 nan 8.370 nan 0.000 0.453 243 A N 1.460 124.337 122.820 0.095 0.000 1.859 243 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 243 A C 2.441 180.079 177.584 0.090 0.000 1.209 243 A CA 1.563 53.657 52.037 0.095 0.000 0.639 243 A CB -1.082 18.006 19.000 0.147 0.000 0.835 243 A HN 0.213 nan 8.150 nan 0.000 0.450 244 I N -0.591 120.047 120.570 0.114 0.000 2.099 244 I HA -0.268 3.902 4.170 -0.000 0.000 0.239 244 I C 2.186 178.334 176.117 0.051 0.000 1.066 244 I CA 2.087 63.433 61.300 0.078 0.000 1.324 244 I CB -0.512 37.527 38.000 0.065 0.000 1.037 244 I HN 0.440 nan 8.210 nan 0.000 0.401 245 D N 0.419 120.846 120.400 0.045 0.000 2.411 245 D HA -0.136 4.504 4.640 -0.000 0.000 0.226 245 D C 1.658 177.984 176.300 0.044 0.000 0.988 245 D CA 1.000 55.020 54.000 0.034 0.000 0.938 245 D CB 0.233 41.051 40.800 0.029 0.000 0.883 245 D HN 0.387 nan 8.370 nan 0.000 0.525 246 A N -1.099 121.751 122.820 0.050 0.000 1.973 246 A HA 0.114 4.434 4.320 -0.000 0.000 0.210 246 A C 2.225 179.841 177.584 0.053 0.000 1.200 246 A CA 0.285 52.355 52.037 0.054 0.000 0.707 246 A CB -0.124 18.905 19.000 0.049 0.000 0.862 246 A HN 0.178 nan 8.150 nan 0.000 0.461 247 V N 0.428 120.367 119.914 0.042 0.000 2.239 247 V HA -0.205 3.915 4.120 -0.000 0.000 0.242 247 V C 2.416 178.519 176.094 0.016 0.000 1.038 247 V CA 2.092 64.407 62.300 0.025 0.000 1.002 247 V CB -0.798 31.040 31.823 0.025 0.000 0.641 247 V HN 0.564 nan 8.190 nan 0.000 0.449 248 E N -0.032 120.180 120.200 0.020 0.000 2.086 248 E HA -0.368 3.982 4.350 -0.000 0.000 0.200 248 E C 2.177 178.796 176.600 0.032 0.000 1.012 248 E CA 2.062 58.468 56.400 0.010 0.000 0.812 248 E CB -0.309 29.387 29.700 -0.006 0.000 0.743 248 E HN 0.676 nan 8.360 nan 0.000 0.453 249 Q N 0.200 120.032 119.800 0.053 0.000 1.943 249 Q HA -0.230 4.110 4.340 -0.000 0.000 0.213 249 Q C 0.866 176.967 176.000 0.168 0.000 1.017 249 Q CA 1.704 57.567 55.803 0.101 0.000 0.874 249 Q CB 0.020 28.818 28.738 0.100 0.000 0.960 249 Q HN 0.359 nan 8.270 nan 0.000 0.417 250 H N -0.972 118.116 119.070 0.030 0.000 3.383 250 H HA 0.245 4.801 4.556 -0.000 0.000 0.204 250 H C -0.653 174.672 175.328 -0.004 0.000 1.262 250 H CA 0.437 56.495 56.048 0.015 0.000 1.350 250 H CB -0.321 29.457 29.762 0.026 0.000 2.400 250 H HN 0.442 nan 8.280 nan 0.000 0.547 251 G N 0.924 109.720 108.800 -0.007 0.000 2.716 251 G HA2 0.396 4.356 3.960 -0.000 0.000 0.251 251 G HA3 0.396 4.356 3.960 -0.000 0.000 0.251 251 G C 0.002 174.867 174.900 -0.059 0.000 1.224 251 G CA -0.316 44.788 45.100 0.008 0.000 0.891 251 G HN 0.348 nan 8.290 nan 0.000 0.561 252 I N -0.320 120.266 120.570 0.028 0.000 2.500 252 I HA 0.239 4.409 4.170 -0.000 0.000 0.286 252 I C -0.718 175.428 176.117 0.047 0.000 1.063 252 I CA -0.727 60.597 61.300 0.039 0.000 1.062 252 I CB 2.477 40.631 38.000 0.257 0.000 1.223 252 I HN 0.082 nan 8.210 nan 0.000 0.435 253 V N 6.246 126.056 119.914 -0.174 0.000 2.328 253 V HA 0.278 4.398 4.120 -0.000 0.000 0.278 253 V C -0.554 175.612 176.094 0.120 0.000 1.021 253 V CA -0.507 61.748 62.300 -0.075 0.000 0.838 253 V CB 1.261 33.035 31.823 -0.081 0.000 0.999 253 V HN 0.513 nan 8.190 nan 0.000 0.447 254 F N 6.851 126.796 119.950 -0.007 0.000 2.334 254 F HA 0.530 5.057 4.527 -0.000 0.000 0.365 254 F C 0.348 176.162 175.800 0.025 0.000 1.124 254 F CA -0.824 57.227 58.000 0.085 0.000 1.166 254 F CB 0.248 39.374 39.000 0.211 0.000 1.355 254 F HN 0.300 nan 8.300 nan 0.000 0.532 255 I N 3.427 123.845 120.570 -0.253 0.000 2.836 255 I HA 0.094 4.264 4.170 -0.000 0.000 0.285 255 I C -0.086 175.758 176.117 -0.454 0.000 1.174 255 I CA 0.105 61.260 61.300 -0.242 0.000 1.405 255 I CB 0.758 38.642 38.000 -0.193 0.000 1.385 255 I HN 0.518 nan 8.210 nan 0.000 0.594 256 D N 2.543 122.821 120.400 -0.204 0.000 2.780 256 D HA 0.240 4.880 4.640 -0.000 0.000 0.242 256 D C -0.310 175.936 176.300 -0.091 0.000 1.135 256 D CA -0.329 53.591 54.000 -0.133 0.000 0.859 256 D CB 1.173 42.042 40.800 0.116 0.000 1.530 256 D HN 0.617 nan 8.370 nan 0.000 0.493 257 E N 2.510 122.647 120.200 -0.106 0.000 2.320 257 E HA -0.238 4.112 4.350 -0.000 0.000 0.234 257 E C 0.451 176.943 176.600 -0.180 0.000 1.183 257 E CA 0.062 56.380 56.400 -0.135 0.000 0.713 257 E CB -0.697 28.957 29.700 -0.077 0.000 1.226 257 E HN 0.669 nan 8.360 nan 0.000 0.382 258 I N 0.804 121.247 120.570 -0.211 0.000 2.226 258 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 258 I C 2.088 178.052 176.117 -0.256 0.000 1.100 258 I CA 1.941 63.138 61.300 -0.172 0.000 1.374 258 I CB -0.118 37.827 38.000 -0.091 0.000 1.057 258 I HN 0.454 nan 8.210 nan 0.000 0.413 259 D N 0.693 120.736 120.400 -0.595 0.000 2.254 259 D HA -0.328 4.312 4.640 -0.000 0.000 0.201 259 D C 1.877 177.980 176.300 -0.329 0.000 0.998 259 D CA 1.362 54.879 54.000 -0.804 0.000 0.885 259 D CB -0.591 39.373 40.800 -1.393 0.000 0.915 259 D HN 0.182 nan 8.370 nan 0.000 0.460 260 K N 0.475 120.731 120.400 -0.239 0.000 2.283 260 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 260 K C 1.799 178.354 176.600 -0.076 0.000 1.048 260 K CA 0.618 56.828 56.287 -0.129 0.000 0.948 260 K CB -0.357 32.085 32.500 -0.097 0.000 0.742 260 K HN 0.598 nan 8.250 nan 0.000 0.458 261 I N -2.287 118.240 120.570 -0.071 0.000 3.889 261 I HA 0.266 4.436 4.170 -0.000 0.000 0.332 261 I C -0.463 175.647 176.117 -0.011 0.000 1.493 261 I CA -0.706 60.577 61.300 -0.029 0.000 1.158 261 I CB -0.218 37.771 38.000 -0.017 0.000 1.117 261 I HN -0.174 nan 8.210 nan 0.000 0.411 262 C N 0.710 120.005 119.300 -0.008 0.000 2.354 262 C HA 0.615 5.075 4.460 -0.000 0.000 0.381 262 C C 0.134 175.135 174.990 0.017 0.000 1.240 262 C CA -0.514 58.519 59.018 0.024 0.000 2.089 262 C CB 1.477 29.256 27.740 0.065 0.000 2.234 262 C HN 0.339 nan 8.230 nan 0.000 0.544 263 K N 0.662 121.077 120.400 0.025 0.000 2.426 263 K HA 0.394 4.714 4.320 -0.000 0.000 0.254 263 K C 0.180 176.795 176.600 0.024 0.000 0.936 263 K CA -0.287 56.011 56.287 0.019 0.000 0.801 263 K CB 1.301 33.810 32.500 0.016 0.000 1.139 263 K HN 0.715 nan 8.250 nan 0.000 0.424 264 R N 1.207 121.720 120.500 0.022 0.000 2.015 264 R HA 0.241 4.581 4.340 -0.000 0.000 0.212 264 R C 0.959 177.269 176.300 0.017 0.000 1.304 264 R CA 1.406 57.520 56.100 0.024 0.000 1.040 264 R CB 0.299 30.614 30.300 0.026 0.000 0.915 264 R HN 0.788 nan 8.270 nan 0.000 0.465 265 G N -0.577 108.231 108.800 0.014 0.000 4.262 265 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.140 265 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.140 265 G C -0.486 174.419 174.900 0.008 0.000 1.200 265 G CA -0.290 44.816 45.100 0.011 0.000 1.048 265 G HN 0.257 nan 8.290 nan 0.000 0.358 266 E N 0.192 120.397 120.200 0.008 0.000 2.446 266 E HA 0.671 5.021 4.350 -0.000 0.000 0.251 266 E C 1.010 177.612 176.600 0.004 0.000 1.087 266 E CA 0.619 57.022 56.400 0.005 0.000 0.937 266 E CB 1.503 31.206 29.700 0.005 0.000 1.254 266 E HN 0.477 nan 8.360 nan 0.000 0.479 267 S N -0.526 115.175 115.700 0.001 0.000 4.151 267 S HA -0.241 4.228 4.470 -0.000 0.000 0.617 267 S C 0.418 175.016 174.600 -0.003 0.000 1.878 267 S CA 1.073 59.272 58.200 -0.001 0.000 4.245 267 S CB -1.689 61.511 63.200 -0.001 0.000 0.205 267 S HN 0.474 nan 8.310 nan 0.000 0.468 268 S N 2.734 118.432 115.700 -0.004 0.000 3.697 268 S HA 0.454 4.924 4.470 -0.000 0.000 0.207 268 S C 0.428 175.026 174.600 -0.003 0.000 1.459 268 S CA 0.343 58.539 58.200 -0.007 0.000 1.122 268 S CB -0.040 63.153 63.200 -0.012 0.000 1.311 268 S HN 0.925 nan 8.310 nan 0.000 0.487 269 G N 2.416 111.216 108.800 0.001 0.000 3.565 269 G HA2 0.465 4.425 3.960 -0.000 0.000 0.346 269 G HA3 0.465 4.425 3.960 -0.000 0.000 0.346 269 G C -2.038 172.866 174.900 0.006 0.000 1.363 269 G CA -1.107 43.995 45.100 0.004 0.000 1.134 269 G HN 0.332 nan 8.290 nan 0.000 0.471 270 P HA 0.159 nan 4.420 nan 0.000 0.207 270 P C -0.218 177.092 177.300 0.017 0.000 1.212 270 P CA 0.523 63.629 63.100 0.010 0.000 0.914 270 P CB 0.676 32.382 31.700 0.010 0.000 0.750 271 D N -3.241 117.172 120.400 0.020 0.000 2.720 271 D HA 0.015 4.655 4.640 -0.000 0.000 0.239 271 D C 0.588 176.902 176.300 0.023 0.000 1.218 271 D CA -0.336 53.677 54.000 0.023 0.000 0.748 271 D CB 1.027 41.845 40.800 0.029 0.000 1.387 271 D HN -0.097 nan 8.370 nan 0.000 0.438 272 V N 1.081 121.006 119.914 0.019 0.000 2.909 272 V HA -0.223 3.897 4.120 -0.000 0.000 0.265 272 V C 1.972 178.078 176.094 0.020 0.000 1.128 272 V CA 2.422 64.732 62.300 0.017 0.000 1.149 272 V CB -1.453 30.377 31.823 0.012 0.000 0.725 272 V HN 0.589 nan 8.190 nan 0.000 0.511 273 S N 1.560 117.277 115.700 0.028 0.000 2.380 273 S HA -0.330 4.140 4.470 -0.000 0.000 0.229 273 S C 2.065 176.687 174.600 0.036 0.000 1.043 273 S CA 1.721 59.943 58.200 0.036 0.000 1.038 273 S CB -0.576 62.661 63.200 0.062 0.000 0.872 273 S HN 0.635 nan 8.310 nan 0.000 0.456 274 R N 1.610 122.131 120.500 0.035 0.000 2.080 274 R HA -0.021 4.319 4.340 -0.000 0.000 0.236 274 R C 2.383 178.696 176.300 0.022 0.000 1.137 274 R CA 1.796 57.914 56.100 0.030 0.000 0.943 274 R CB -1.553 28.759 30.300 0.021 0.000 0.846 274 R HN 0.814 nan 8.270 nan 0.000 0.431 275 E N 0.461 120.671 120.200 0.017 0.000 2.393 275 E HA -0.141 4.209 4.350 -0.000 0.000 0.201 275 E C 1.696 178.301 176.600 0.008 0.000 1.025 275 E CA 1.042 57.448 56.400 0.011 0.000 0.856 275 E CB -0.199 29.507 29.700 0.010 0.000 0.771 275 E HN 0.489 nan 8.360 nan 0.000 0.526 276 G N 0.211 109.019 108.800 0.014 0.000 2.396 276 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.214 276 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.214 276 G C 1.578 176.487 174.900 0.015 0.000 1.166 276 G CA 0.621 45.729 45.100 0.013 0.000 0.793 276 G HN 0.232 nan 8.290 nan 0.000 0.533 277 V N 0.647 120.578 119.914 0.028 0.000 2.546 277 V HA -0.276 3.844 4.120 -0.000 0.000 0.254 277 V C 2.785 178.877 176.094 -0.003 0.000 1.076 277 V CA 2.026 64.348 62.300 0.037 0.000 1.087 277 V CB -0.600 31.259 31.823 0.059 0.000 0.674 277 V HN 0.406 nan 8.190 nan 0.000 0.470 278 Q N -0.349 119.445 119.800 -0.010 0.000 2.079 278 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 278 Q C 2.508 178.485 176.000 -0.039 0.000 0.974 278 Q CA 1.322 57.107 55.803 -0.029 0.000 0.840 278 Q CB -0.112 28.617 28.738 -0.016 0.000 0.898 278 Q HN 0.566 nan 8.270 nan 0.000 0.430 279 R N 0.349 120.835 120.500 -0.024 0.000 2.236 279 R HA -0.060 4.280 4.340 -0.000 0.000 0.208 279 R C 0.770 177.053 176.300 -0.028 0.000 1.036 279 R CA 0.629 56.714 56.100 -0.026 0.000 1.001 279 R CB 0.242 30.533 30.300 -0.014 0.000 0.896 279 R HN 0.231 nan 8.270 nan 0.000 0.464 280 D N 0.170 120.557 120.400 -0.022 0.000 2.349 280 D HA -0.006 4.634 4.640 -0.000 0.000 0.224 280 D C 1.528 177.796 176.300 -0.053 0.000 1.029 280 D CA 0.603 54.594 54.000 -0.015 0.000 0.879 280 D CB 0.398 41.212 40.800 0.024 0.000 0.906 280 D HN 0.238 nan 8.370 nan 0.000 0.528 281 L N -0.412 120.759 121.223 -0.088 0.000 2.316 281 L HA 0.103 4.443 4.340 -0.000 0.000 0.207 281 L C 2.312 179.085 176.870 -0.161 0.000 1.070 281 L CA 0.070 54.821 54.840 -0.148 0.000 0.820 281 L CB -0.119 41.831 42.059 -0.182 0.000 0.992 281 L HN -0.070 nan 8.230 nan 0.000 0.466 282 L N 0.381 121.529 121.223 -0.124 0.000 2.095 282 L HA -0.293 4.047 4.340 -0.000 0.000 0.229 282 L C -0.247 176.551 176.870 -0.121 0.000 1.097 282 L CA 2.123 56.892 54.840 -0.118 0.000 0.813 282 L CB -2.119 39.896 42.059 -0.073 0.000 0.907 282 L HN 0.212 nan 8.230 nan 0.000 0.445 283 P HA -0.245 nan 4.420 nan 0.000 0.212 283 P C 1.883 179.126 177.300 -0.094 0.000 1.174 283 P CA 1.658 64.719 63.100 -0.066 0.000 0.934 283 P CB -0.049 31.626 31.700 -0.042 0.000 0.791 284 L N -1.155 119.989 121.223 -0.132 0.000 1.965 284 L HA -0.186 4.154 4.340 -0.000 0.000 0.226 284 L C 2.219 178.875 176.870 -0.356 0.000 1.083 284 L CA 1.609 56.341 54.840 -0.180 0.000 0.790 284 L CB -1.608 40.300 42.059 -0.252 0.000 0.898 284 L HN -0.104 nan 8.230 nan 0.000 0.439 285 V N -0.346 119.226 119.914 -0.570 0.000 3.515 285 V HA -0.089 4.031 4.120 -0.000 0.000 0.298 285 V C 1.401 177.346 176.094 -0.249 0.000 1.206 285 V CA 1.234 63.162 62.300 -0.620 0.000 1.253 285 V CB -0.603 30.863 31.823 -0.596 0.000 1.035 285 V HN 0.509 nan 8.190 nan 0.000 0.428 286 E N -0.156 119.958 120.200 -0.143 0.000 2.642 286 E HA 0.294 4.644 4.350 -0.000 0.000 0.206 286 E C 0.405 177.000 176.600 -0.008 0.000 0.939 286 E CA 0.582 56.945 56.400 -0.061 0.000 1.372 286 E CB 1.177 30.840 29.700 -0.062 0.000 1.334 286 E HN 0.493 nan 8.360 nan 0.000 0.709 287 G N 1.466 110.269 108.800 0.006 0.000 3.199 287 G HA2 0.005 3.965 3.960 -0.000 0.000 0.680 287 G HA3 0.005 3.965 3.960 -0.000 0.000 0.680 287 G C -0.535 174.386 174.900 0.035 0.000 1.197 287 G CA -0.459 44.669 45.100 0.047 0.000 1.143 287 G HN 0.595 nan 8.290 nan 0.000 0.492 288 C N -0.168 119.157 119.300 0.042 0.000 3.306 288 C HA 0.932 5.391 4.460 -0.000 0.000 0.335 288 C C 0.133 175.146 174.990 0.039 0.000 1.382 288 C CA -0.206 58.832 59.018 0.032 0.000 1.254 288 C CB 1.575 29.324 27.740 0.016 0.000 1.555 288 C HN 1.219 nan 8.230 nan 0.000 0.463 289 T N 1.362 115.935 114.554 0.031 0.000 2.859 289 T HA 0.734 5.084 4.350 -0.000 0.000 0.281 289 T C -0.669 174.049 174.700 0.030 0.000 1.005 289 T CA -0.373 61.745 62.100 0.031 0.000 1.025 289 T CB 1.556 70.439 68.868 0.025 0.000 0.977 289 T HN 0.894 nan 8.240 nan 0.000 0.458 290 V N 2.647 122.581 119.914 0.033 0.000 2.686 290 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 290 V C -0.040 176.075 176.094 0.034 0.000 1.065 290 V CA -1.068 61.252 62.300 0.034 0.000 0.894 290 V CB 2.240 34.088 31.823 0.042 0.000 1.004 290 V HN 1.047 nan 8.190 nan 0.000 0.424 291 S N 2.719 118.437 115.700 0.030 0.000 2.465 291 S HA 0.687 5.157 4.470 -0.000 0.000 0.279 291 S C -0.254 174.367 174.600 0.035 0.000 1.201 291 S CA -0.269 57.948 58.200 0.029 0.000 1.053 291 S CB 1.444 64.657 63.200 0.022 0.000 0.953 291 S HN 0.919 nan 8.310 nan 0.000 0.488 292 T N 1.645 116.224 114.554 0.041 0.000 2.831 292 T HA 0.422 4.772 4.350 -0.000 0.000 0.287 292 T C 1.065 175.800 174.700 0.059 0.000 1.070 292 T CA -0.849 61.281 62.100 0.051 0.000 1.010 292 T CB 0.925 69.829 68.868 0.060 0.000 1.264 292 T HN 0.562 nan 8.240 nan 0.000 0.532 293 K N 0.537 120.978 120.400 0.069 0.000 2.015 293 K HA -0.206 4.114 4.320 -0.000 0.000 0.216 293 K C 1.861 178.535 176.600 0.123 0.000 1.052 293 K CA 2.049 58.385 56.287 0.082 0.000 0.937 293 K CB -0.864 31.684 32.500 0.081 0.000 0.719 293 K HN 0.625 nan 8.250 nan 0.000 0.446 294 H N -0.052 119.027 119.070 0.014 0.000 2.495 294 H HA 0.070 4.626 4.556 -0.000 0.000 0.287 294 H C 0.765 176.100 175.328 0.012 0.000 1.033 294 H CA 1.108 57.164 56.048 0.013 0.000 1.307 294 H CB 0.196 29.966 29.762 0.014 0.000 1.401 294 H HN 0.459 nan 8.280 nan 0.000 0.555 295 G N -1.520 107.311 108.800 0.052 0.000 2.356 295 G HA2 0.081 4.041 3.960 -0.000 0.000 0.300 295 G HA3 0.081 4.041 3.960 -0.000 0.000 0.300 295 G C -1.225 173.690 174.900 0.025 0.000 1.331 295 G CA -0.713 44.387 45.100 -0.000 0.000 0.905 295 G HN 0.014 nan 8.290 nan 0.000 0.587 296 M N 1.438 121.044 119.600 0.011 0.000 2.266 296 M HA 0.323 4.803 4.480 -0.000 0.000 0.340 296 M C 0.327 176.640 176.300 0.022 0.000 1.486 296 M CA -0.141 55.169 55.300 0.018 0.000 1.209 296 M CB 0.038 32.644 32.600 0.010 0.000 1.714 296 M HN 0.271 nan 8.290 nan 0.000 0.459 297 V N 4.310 124.243 119.914 0.032 0.000 2.539 297 V HA 0.390 4.509 4.120 -0.000 0.000 0.292 297 V C 0.304 176.417 176.094 0.033 0.000 1.045 297 V CA -0.733 61.587 62.300 0.034 0.000 0.945 297 V CB 1.989 33.838 31.823 0.044 0.000 0.993 297 V HN 0.679 nan 8.190 nan 0.000 0.464 298 K N 1.763 122.179 120.400 0.027 0.000 2.450 298 K HA 0.341 4.661 4.320 -0.000 0.000 0.257 298 K C 0.597 177.228 176.600 0.053 0.000 0.953 298 K CA -0.312 55.995 56.287 0.032 0.000 0.844 298 K CB 1.454 33.960 32.500 0.011 0.000 1.103 298 K HN 0.858 nan 8.250 nan 0.000 0.429 299 T N 0.086 114.694 114.554 0.090 0.000 3.434 299 T HA -0.003 4.347 4.350 -0.000 0.000 0.249 299 T C 0.840 175.654 174.700 0.191 0.000 1.050 299 T CA 0.027 62.224 62.100 0.160 0.000 0.952 299 T CB -0.039 68.960 68.868 0.219 0.000 1.046 299 T HN 0.479 nan 8.240 nan 0.000 0.590 300 D N 1.247 121.738 120.400 0.152 0.000 2.178 300 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 300 D C 0.351 176.899 176.300 0.413 0.000 0.974 300 D CA 0.969 55.103 54.000 0.224 0.000 0.841 300 D CB 0.107 40.995 40.800 0.148 0.000 0.953 300 D HN 0.548 nan 8.370 nan 0.000 0.478 301 H N -0.659 118.406 119.070 -0.010 0.000 2.481 301 H HA 0.388 4.944 4.556 -0.000 0.000 0.273 301 H C -0.223 175.028 175.328 -0.127 0.000 1.145 301 H CA -0.376 55.642 56.048 -0.049 0.000 0.964 301 H CB -0.014 29.706 29.762 -0.070 0.000 1.722 301 H HN 0.061 nan 8.280 nan 0.000 0.573 302 I N 0.963 121.534 120.570 0.003 0.000 2.428 302 I HA 0.116 4.286 4.170 -0.000 0.000 0.296 302 I C -0.293 175.552 176.117 -0.452 0.000 0.985 302 I CA -1.135 59.977 61.300 -0.313 0.000 1.260 302 I CB 1.734 39.510 38.000 -0.373 0.000 1.389 302 I HN 0.021 nan 8.210 nan 0.000 0.484 303 L N 6.338 127.164 121.223 -0.662 0.000 2.307 303 L HA 0.496 4.836 4.340 -0.000 0.000 0.282 303 L C -1.272 175.272 176.870 -0.544 0.000 1.051 303 L CA 0.237 54.857 54.840 -0.367 0.000 0.804 303 L CB 0.676 42.635 42.059 -0.167 0.000 1.197 303 L HN 0.233 nan 8.230 nan 0.000 0.431 304 F N 5.655 125.613 119.950 0.014 0.000 2.477 304 F HA 0.532 5.059 4.527 -0.000 0.000 0.335 304 F C -0.156 175.667 175.800 0.039 0.000 1.130 304 F CA -0.473 57.539 58.000 0.021 0.000 0.948 304 F CB 1.354 40.339 39.000 -0.025 0.000 1.154 304 F HN 0.195 nan 8.300 nan 0.000 0.439 305 I N 3.705 124.396 120.570 0.203 0.000 2.405 305 I HA 0.545 4.715 4.170 -0.000 0.000 0.280 305 I C -0.115 175.876 176.117 -0.210 0.000 1.027 305 I CA -0.588 60.796 61.300 0.140 0.000 1.161 305 I CB 1.059 39.298 38.000 0.399 0.000 1.300 305 I HN 0.666 nan 8.210 nan 0.000 0.463 306 A N 4.395 127.110 122.820 -0.175 0.000 2.279 306 A HA 0.881 5.201 4.320 -0.000 0.000 0.303 306 A C 0.098 177.527 177.584 -0.258 0.000 1.108 306 A CA -0.145 51.715 52.037 -0.295 0.000 0.830 306 A CB 1.266 20.203 19.000 -0.106 0.000 1.106 306 A HN 0.638 nan 8.150 nan 0.000 0.493 307 S N -1.260 114.284 115.700 -0.259 0.000 4.341 307 S HA 0.865 5.335 4.470 -0.000 0.000 0.220 307 S C 0.194 174.786 174.600 -0.014 0.000 1.133 307 S CA 0.224 58.391 58.200 -0.055 0.000 1.679 307 S CB 0.684 63.873 63.200 -0.019 0.000 1.237 307 S HN 2.520 nan 8.310 nan 0.000 0.744 308 G N 0.172 108.941 108.800 -0.051 0.000 2.675 308 G HA2 0.310 4.270 3.960 -0.000 0.000 0.686 308 G HA3 0.310 4.270 3.960 -0.000 0.000 0.686 308 G C 0.299 175.152 174.900 -0.079 0.000 1.215 308 G CA -0.033 44.940 45.100 -0.212 0.000 0.777 308 G HN 1.057 nan 8.290 nan 0.000 0.638 309 A N 0.724 123.487 122.820 -0.095 0.000 2.021 309 A HA 0.559 4.879 4.320 -0.000 0.000 0.216 309 A C 1.324 179.002 177.584 0.156 0.000 1.163 309 A CA 1.495 53.560 52.037 0.047 0.000 0.676 309 A CB -0.358 18.654 19.000 0.020 0.000 0.818 309 A HN 1.995 nan 8.150 nan 0.000 0.453 310 F N -0.656 119.298 119.950 0.007 0.000 3.080 310 F HA -0.359 4.168 4.527 -0.000 0.000 0.292 310 F C 1.608 177.411 175.800 0.004 0.000 0.891 310 F CA 0.905 58.907 58.000 0.003 0.000 1.086 310 F CB -2.320 36.682 39.000 0.002 0.000 1.095 310 F HN 0.618 nan 8.300 nan 0.000 0.633 311 Q N 0.973 120.821 119.800 0.079 0.000 2.002 311 Q HA -0.111 4.228 4.340 -0.000 0.000 0.204 311 Q C 1.403 177.440 176.000 0.061 0.000 0.988 311 Q CA 1.948 57.785 55.803 0.058 0.000 0.843 311 Q CB 0.218 28.966 28.738 0.016 0.000 0.908 311 Q HN 0.732 nan 8.270 nan 0.000 0.420 312 I N 0.144 120.741 120.570 0.046 0.000 2.778 312 I HA 0.619 4.789 4.170 -0.000 0.000 0.285 312 I C -1.441 174.716 176.117 0.067 0.000 1.236 312 I CA -0.624 60.703 61.300 0.045 0.000 1.089 312 I CB 0.541 38.552 38.000 0.020 0.000 1.601 312 I HN 0.368 nan 8.210 nan 0.000 0.573 313 A N 4.415 127.310 122.820 0.124 0.000 1.724 313 A HA 0.298 4.618 4.320 -0.000 0.000 0.238 313 A C -1.590 176.183 177.584 0.314 0.000 0.903 313 A CA -0.855 51.290 52.037 0.180 0.000 0.652 313 A CB 0.302 19.400 19.000 0.163 0.000 0.679 313 A HN 0.418 nan 8.150 nan 0.000 0.326 314 K N 2.428 122.924 120.400 0.159 0.000 2.098 314 K HA 0.640 4.960 4.320 -0.000 0.000 0.261 314 K C -2.056 174.492 176.600 -0.087 0.000 0.987 314 K CA -2.002 54.285 56.287 0.000 0.000 0.916 314 K CB 0.846 33.322 32.500 -0.040 0.000 1.039 314 K HN 0.316 nan 8.250 nan 0.000 0.455 315 P HA -0.129 nan 4.420 nan 0.000 0.231 315 P C 0.161 177.375 177.300 -0.143 0.000 1.158 315 P CA 0.931 63.746 63.100 -0.476 0.000 0.763 315 P CB 0.225 31.502 31.700 -0.706 0.000 0.805 316 S N -2.059 113.577 115.700 -0.106 0.000 2.496 316 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 316 S C 1.235 175.830 174.600 -0.009 0.000 0.996 316 S CA 0.595 58.764 58.200 -0.051 0.000 0.927 316 S CB -0.654 62.517 63.200 -0.049 0.000 0.774 316 S HN 0.066 nan 8.310 nan 0.000 0.524 317 D N 1.350 121.763 120.400 0.022 0.000 2.328 317 D HA 0.291 4.931 4.640 -0.000 0.000 0.226 317 D C 0.024 176.357 176.300 0.056 0.000 1.066 317 D CA 0.079 54.106 54.000 0.044 0.000 0.861 317 D CB -0.039 40.802 40.800 0.068 0.000 0.912 317 D HN 0.408 nan 8.370 nan 0.000 0.521 318 L N 1.107 122.363 121.223 0.055 0.000 2.375 318 L HA 0.303 4.643 4.340 -0.000 0.000 0.271 318 L C 0.829 177.711 176.870 0.019 0.000 1.107 318 L CA -1.125 53.746 54.840 0.052 0.000 0.806 318 L CB 1.110 43.206 42.059 0.062 0.000 1.146 318 L HN -0.023 nan 8.230 nan 0.000 0.447 319 I N 0.930 121.506 120.570 0.010 0.000 2.948 319 I HA -0.004 4.165 4.170 -0.000 0.000 0.303 319 I C -1.350 174.762 176.117 -0.008 0.000 1.224 319 I CA -0.892 60.407 61.300 -0.002 0.000 1.442 319 I CB -0.011 37.983 38.000 -0.009 0.000 1.328 319 I HN 0.514 nan 8.210 nan 0.000 0.578 320 P HA -0.195 nan 4.420 nan 0.000 0.216 320 P C 1.069 178.358 177.300 -0.019 0.000 1.150 320 P CA 1.704 64.796 63.100 -0.014 0.000 0.837 320 P CB 0.149 31.843 31.700 -0.011 0.000 0.786 321 E N -0.129 120.058 120.200 -0.022 0.000 2.153 321 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 321 E C 2.272 178.849 176.600 -0.038 0.000 0.988 321 E CA 0.843 57.225 56.400 -0.029 0.000 0.811 321 E CB -0.708 28.972 29.700 -0.033 0.000 0.746 321 E HN 0.265 nan 8.360 nan 0.000 0.466 322 L N 0.451 121.651 121.223 -0.038 0.000 2.072 322 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 322 L C 2.393 179.243 176.870 -0.032 0.000 1.079 322 L CA 1.031 55.844 54.840 -0.045 0.000 0.752 322 L CB -0.382 41.654 42.059 -0.039 0.000 0.906 322 L HN 0.186 nan 8.230 nan 0.000 0.436 323 Q N -0.164 119.621 119.800 -0.024 0.000 2.152 323 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 323 Q C 2.184 178.170 176.000 -0.024 0.000 0.985 323 Q CA 1.599 57.387 55.803 -0.025 0.000 0.863 323 Q CB -0.350 28.373 28.738 -0.025 0.000 0.904 323 Q HN 0.623 nan 8.270 nan 0.000 0.422 324 G N 0.472 109.258 108.800 -0.023 0.000 2.403 324 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.216 324 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.216 324 G C 1.368 176.257 174.900 -0.019 0.000 1.154 324 G CA 0.021 45.110 45.100 -0.020 0.000 0.784 324 G HN 0.081 nan 8.290 nan 0.000 0.538 325 R N 0.005 120.488 120.500 -0.027 0.000 2.335 325 R HA 0.262 4.601 4.340 -0.000 0.000 0.223 325 R C 0.198 176.491 176.300 -0.012 0.000 0.940 325 R CA 0.008 56.091 56.100 -0.028 0.000 1.086 325 R CB -0.229 30.034 30.300 -0.061 0.000 1.073 325 R HN 0.334 nan 8.270 nan 0.000 0.504 326 L N 2.180 123.397 121.223 -0.009 0.000 2.784 326 L HA 0.248 4.588 4.340 -0.000 0.000 0.241 326 L C -1.390 175.481 176.870 0.002 0.000 1.352 326 L CA -1.221 53.621 54.840 0.003 0.000 0.911 326 L CB 1.423 43.479 42.059 -0.005 0.000 1.227 326 L HN -0.179 nan 8.230 nan 0.000 0.501 327 P HA -0.153 nan 4.420 nan 0.000 0.217 327 P C 0.595 177.901 177.300 0.009 0.000 1.148 327 P CA 1.321 64.426 63.100 0.008 0.000 0.828 327 P CB 0.578 32.286 31.700 0.014 0.000 0.783 328 I N 0.596 121.178 120.570 0.019 0.000 2.359 328 I HA 0.284 4.454 4.170 -0.000 0.000 0.294 328 I C 0.421 176.547 176.117 0.014 0.000 0.987 328 I CA -0.884 60.428 61.300 0.020 0.000 1.225 328 I CB 1.343 39.364 38.000 0.035 0.000 1.366 328 I HN -0.265 nan 8.210 nan 0.000 0.466 329 R N 6.149 126.651 120.500 0.004 0.000 2.451 329 R HA 0.562 4.902 4.340 -0.000 0.000 0.307 329 R C -1.201 175.101 176.300 0.003 0.000 0.965 329 R CA -0.772 55.324 56.100 -0.008 0.000 0.865 329 R CB 1.714 31.991 30.300 -0.038 0.000 1.174 329 R HN 0.437 nan 8.270 nan 0.000 0.455 330 V N -0.480 119.446 119.914 0.020 0.000 2.604 330 V HA 0.544 4.664 4.120 -0.000 0.000 0.305 330 V C 0.084 176.199 176.094 0.035 0.000 1.043 330 V CA -1.050 61.267 62.300 0.028 0.000 0.888 330 V CB 2.719 34.569 31.823 0.044 0.000 0.995 330 V HN 0.537 nan 8.190 nan 0.000 0.429 331 E N 3.395 123.612 120.200 0.028 0.000 2.113 331 E HA 0.542 4.892 4.350 -0.000 0.000 0.273 331 E C -1.325 175.300 176.600 0.042 0.000 0.924 331 E CA -0.677 55.744 56.400 0.036 0.000 0.764 331 E CB 2.000 31.712 29.700 0.020 0.000 1.104 331 E HN 0.519 nan 8.360 nan 0.000 0.406 332 L N 2.585 123.843 121.223 0.058 0.000 2.421 332 L HA 0.211 4.551 4.340 -0.000 0.000 0.263 332 L C 0.305 177.203 176.870 0.047 0.000 1.122 332 L CA -0.204 54.668 54.840 0.053 0.000 0.804 332 L CB 0.510 42.610 42.059 0.067 0.000 1.150 332 L HN 0.408 nan 8.230 nan 0.000 0.457 333 Q N 0.571 120.393 119.800 0.036 0.000 2.204 333 Q HA 0.725 5.065 4.340 -0.000 0.000 0.254 333 Q C -0.530 175.487 176.000 0.029 0.000 0.981 333 Q CA -0.600 55.220 55.803 0.029 0.000 0.897 333 Q CB 1.597 30.346 28.738 0.018 0.000 1.273 333 Q HN 0.704 nan 8.270 nan 0.000 0.464 334 A N 1.528 124.365 122.820 0.028 0.000 2.454 334 A HA 0.361 4.681 4.320 -0.000 0.000 0.260 334 A C -0.851 176.730 177.584 -0.004 0.000 1.106 334 A CA -0.383 51.671 52.037 0.028 0.000 0.780 334 A CB -0.147 18.877 19.000 0.040 0.000 1.044 334 A HN 0.527 nan 8.150 nan 0.000 0.498 335 L N 2.878 124.081 121.223 -0.034 0.000 2.453 335 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 335 L C 1.453 178.149 176.870 -0.291 0.000 1.182 335 L CA 0.806 55.546 54.840 -0.166 0.000 0.858 335 L CB 0.394 42.328 42.059 -0.209 0.000 1.120 335 L HN 0.869 nan 8.230 nan 0.000 0.474 336 T N -1.897 112.477 114.554 -0.301 0.000 2.847 336 T HA 0.230 4.580 4.350 -0.000 0.000 0.279 336 T C 1.362 175.779 174.700 -0.472 0.000 0.984 336 T CA -0.008 61.944 62.100 -0.247 0.000 0.988 336 T CB 0.789 69.573 68.868 -0.140 0.000 1.040 336 T HN 0.754 nan 8.240 nan 0.000 0.528 337 T N -1.131 113.295 114.554 -0.215 0.000 2.788 337 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 337 T C 2.163 176.826 174.700 -0.060 0.000 1.044 337 T CA 1.666 63.737 62.100 -0.048 0.000 1.139 337 T CB -1.146 67.665 68.868 -0.094 0.000 0.867 337 T HN 0.768 nan 8.240 nan 0.000 0.454 338 S N 1.403 117.037 115.700 -0.109 0.000 2.399 338 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 338 S C 1.675 176.234 174.600 -0.067 0.000 1.022 338 S CA 1.312 59.472 58.200 -0.066 0.000 0.983 338 S CB -0.609 62.549 63.200 -0.070 0.000 0.803 338 S HN 0.554 nan 8.310 nan 0.000 0.480 339 D N 0.926 121.229 120.400 -0.162 0.000 2.123 339 D HA 0.071 4.711 4.640 -0.000 0.000 0.200 339 D C 1.565 177.844 176.300 -0.035 0.000 0.976 339 D CA 0.750 54.664 54.000 -0.142 0.000 0.831 339 D CB -0.461 40.197 40.800 -0.236 0.000 0.974 339 D HN 0.393 nan 8.370 nan 0.000 0.469 340 F N 1.800 121.785 119.950 0.057 0.000 2.069 340 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 340 F C 2.421 178.234 175.800 0.022 0.000 1.113 340 F CA 0.752 58.785 58.000 0.054 0.000 1.214 340 F CB -1.105 37.945 39.000 0.083 0.000 0.978 340 F HN -0.004 nan 8.300 nan 0.000 0.474 341 E N -0.289 120.031 120.200 0.201 0.000 2.147 341 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 341 E C 2.385 179.020 176.600 0.058 0.000 1.005 341 E CA 1.311 57.770 56.400 0.099 0.000 0.810 341 E CB -0.114 29.622 29.700 0.060 0.000 0.736 341 E HN 0.357 nan 8.360 nan 0.000 0.460 342 R N 0.217 120.748 120.500 0.051 0.000 2.055 342 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 342 R C 2.474 178.794 176.300 0.034 0.000 1.143 342 R CA 0.935 57.051 56.100 0.026 0.000 0.945 342 R CB -0.488 29.819 30.300 0.011 0.000 0.841 342 R HN 0.215 nan 8.270 nan 0.000 0.429 343 I N 1.598 122.211 120.570 0.072 0.000 2.623 343 I HA -0.284 3.886 4.170 -0.000 0.000 0.261 343 I C 2.162 178.302 176.117 0.039 0.000 1.204 343 I CA 1.105 62.452 61.300 0.079 0.000 1.444 343 I CB -0.244 37.850 38.000 0.158 0.000 1.094 343 I HN 0.167 nan 8.210 nan 0.000 0.451 344 L N -0.145 121.093 121.223 0.024 0.000 2.095 344 L HA -0.127 4.213 4.340 -0.000 0.000 0.204 344 L C 2.597 179.413 176.870 -0.090 0.000 1.080 344 L CA 1.900 56.710 54.840 -0.049 0.000 0.759 344 L CB -0.498 41.529 42.059 -0.055 0.000 0.914 344 L HN 0.422 nan 8.230 nan 0.000 0.439 345 T N -5.218 109.301 114.554 -0.059 0.000 3.019 345 T HA 0.092 4.442 4.350 -0.000 0.000 0.247 345 T C 1.440 176.114 174.700 -0.043 0.000 0.992 345 T CA -0.236 61.826 62.100 -0.064 0.000 1.036 345 T CB 0.128 68.967 68.868 -0.048 0.000 1.063 345 T HN 0.148 nan 8.240 nan 0.000 0.476 346 E N 2.363 122.546 120.200 -0.029 0.000 1.996 346 E HA 0.041 4.391 4.350 -0.000 0.000 0.197 346 E C -1.514 175.057 176.600 -0.048 0.000 1.002 346 E CA 0.353 56.735 56.400 -0.031 0.000 0.840 346 E CB -1.562 28.126 29.700 -0.020 0.000 0.786 346 E HN 0.415 nan 8.360 nan 0.000 0.469 347 P HA -0.153 nan 4.420 nan 0.000 0.261 347 P C -0.270 176.957 177.300 -0.121 0.000 1.140 347 P CA 0.562 63.610 63.100 -0.087 0.000 0.757 347 P CB -0.052 31.620 31.700 -0.046 0.000 0.735 348 N N 2.566 121.152 118.700 -0.189 0.000 2.738 348 N HA -0.013 4.727 4.740 -0.000 0.000 0.220 348 N C 0.315 175.739 175.510 -0.143 0.000 1.546 348 N CA 0.635 53.583 53.050 -0.170 0.000 0.924 348 N CB -0.764 37.602 38.487 -0.202 0.000 1.271 348 N HN 0.459 nan 8.380 nan 0.000 0.504 349 A N -1.587 121.172 122.820 -0.102 0.000 2.503 349 A HA 0.112 4.432 4.320 -0.000 0.000 0.208 349 A C 0.307 177.866 177.584 -0.041 0.000 2.086 349 A CA -0.022 51.980 52.037 -0.057 0.000 1.519 349 A CB -1.085 17.893 19.000 -0.038 0.000 0.877 349 A HN 0.404 nan 8.150 nan 0.000 0.589 350 S N -0.411 115.258 115.700 -0.051 0.000 2.545 350 S HA 0.063 4.532 4.470 -0.000 0.000 0.268 350 S C 1.467 176.038 174.600 -0.048 0.000 1.369 350 S CA 0.981 59.151 58.200 -0.049 0.000 1.001 350 S CB 0.026 63.188 63.200 -0.062 0.000 0.838 350 S HN 0.633 nan 8.310 nan 0.000 0.520 351 I N 2.210 122.742 120.570 -0.063 0.000 2.277 351 I HA -0.040 4.130 4.170 -0.000 0.000 0.243 351 I C 2.809 178.936 176.117 0.017 0.000 1.094 351 I CA 1.735 63.002 61.300 -0.054 0.000 1.393 351 I CB -1.437 36.489 38.000 -0.124 0.000 1.078 351 I HN 0.901 nan 8.210 nan 0.000 0.417 352 T N -1.206 113.279 114.554 -0.115 0.000 2.788 352 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 352 T C 1.878 176.518 174.700 -0.100 0.000 1.044 352 T CA 1.234 63.149 62.100 -0.309 0.000 1.139 352 T CB -1.057 67.390 68.868 -0.702 0.000 0.867 352 T HN 0.153 nan 8.240 nan 0.000 0.454 353 V N 1.459 121.336 119.914 -0.061 0.000 3.078 353 V HA -0.102 4.018 4.120 -0.000 0.000 0.265 353 V C 2.694 178.803 176.094 0.024 0.000 1.122 353 V CA 1.366 63.669 62.300 0.005 0.000 1.141 353 V CB -0.764 31.050 31.823 -0.016 0.000 0.735 353 V HN 0.537 nan 8.190 nan 0.000 0.498 354 Q N -1.470 118.331 119.800 0.002 0.000 2.061 354 Q HA -0.105 4.235 4.340 -0.000 0.000 0.195 354 Q C 2.188 178.164 176.000 -0.041 0.000 0.967 354 Q CA 1.441 57.212 55.803 -0.053 0.000 0.829 354 Q CB -0.166 28.491 28.738 -0.135 0.000 0.900 354 Q HN 0.641 nan 8.270 nan 0.000 0.450 355 Y N 1.528 121.842 120.300 0.024 0.000 2.102 355 Y HA -0.332 4.218 4.550 -0.000 0.000 0.280 355 Y C 2.214 178.185 175.900 0.118 0.000 1.178 355 Y CA 1.621 59.773 58.100 0.086 0.000 1.146 355 Y CB -0.154 38.396 38.460 0.150 0.000 0.968 355 Y HN 0.031 nan 8.280 nan 0.000 0.504 356 K N -0.286 120.295 120.400 0.303 0.000 1.990 356 K HA -0.322 3.998 4.320 -0.000 0.000 0.225 356 K C 2.371 179.041 176.600 0.115 0.000 1.053 356 K CA 1.724 58.143 56.287 0.220 0.000 0.982 356 K CB -0.750 31.858 32.500 0.180 0.000 0.734 356 K HN 0.309 nan 8.250 nan 0.000 0.448 357 A N 1.129 123.991 122.820 0.070 0.000 1.948 357 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 357 A C 2.196 179.795 177.584 0.026 0.000 1.177 357 A CA 1.596 53.654 52.037 0.034 0.000 0.636 357 A CB -0.750 18.258 19.000 0.013 0.000 0.815 357 A HN 0.262 nan 8.150 nan 0.000 0.449 358 L N -2.167 119.069 121.223 0.022 0.000 2.017 358 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 358 L C 2.539 179.432 176.870 0.039 0.000 1.073 358 L CA 1.444 56.288 54.840 0.008 0.000 0.745 358 L CB -0.312 41.721 42.059 -0.043 0.000 0.894 358 L HN 0.305 nan 8.230 nan 0.000 0.432 359 M N -0.823 118.823 119.600 0.077 0.000 2.619 359 M HA 0.013 4.492 4.480 -0.000 0.000 0.251 359 M C 1.936 178.256 176.300 0.034 0.000 1.106 359 M CA 0.761 56.100 55.300 0.065 0.000 1.086 359 M CB -0.691 31.961 32.600 0.088 0.000 1.465 359 M HN 0.218 nan 8.290 nan 0.000 0.506 360 A N -1.319 121.521 122.820 0.033 0.000 1.840 360 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 360 A C 2.184 179.773 177.584 0.009 0.000 1.198 360 A CA 2.036 54.084 52.037 0.019 0.000 0.608 360 A CB -1.321 17.691 19.000 0.020 0.000 0.839 360 A HN 0.411 nan 8.150 nan 0.000 0.443 361 T N -0.252 114.307 114.554 0.009 0.000 2.946 361 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 361 T C 0.683 175.383 174.700 -0.001 0.000 1.129 361 T CA 1.693 63.795 62.100 0.003 0.000 1.103 361 T CB -0.448 68.421 68.868 0.002 0.000 0.839 361 T HN 0.437 nan 8.240 nan 0.000 0.544 362 E N -0.259 119.942 120.200 0.001 0.000 2.585 362 E HA 0.300 4.650 4.350 -0.000 0.000 0.206 362 E C 1.466 178.060 176.600 -0.009 0.000 1.007 362 E CA 0.376 56.773 56.400 -0.006 0.000 1.028 362 E CB 0.007 29.705 29.700 -0.003 0.000 1.087 362 E HN 0.525 nan 8.360 nan 0.000 0.455 363 G N 0.935 109.731 108.800 -0.007 0.000 2.216 363 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.269 363 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.269 363 G C 0.682 175.575 174.900 -0.013 0.000 0.981 363 G CA 0.943 46.037 45.100 -0.010 0.000 0.658 363 G HN 0.255 nan 8.290 nan 0.000 0.539 364 V N 0.370 120.276 119.914 -0.012 0.000 2.785 364 V HA 0.594 4.714 4.120 -0.000 0.000 0.300 364 V C 0.338 176.420 176.094 -0.020 0.000 1.062 364 V CA -0.329 61.958 62.300 -0.021 0.000 1.029 364 V CB 1.804 33.613 31.823 -0.023 0.000 1.024 364 V HN 0.497 nan 8.190 nan 0.000 0.477 365 N N 3.123 121.801 118.700 -0.036 0.000 2.354 365 N HA 0.478 5.218 4.740 -0.000 0.000 0.287 365 N C -1.289 174.176 175.510 -0.075 0.000 1.016 365 N CA -0.543 52.485 53.050 -0.035 0.000 0.871 365 N CB 1.140 39.610 38.487 -0.029 0.000 1.299 365 N HN 0.468 nan 8.380 nan 0.000 0.482 366 I N 1.435 121.958 120.570 -0.078 0.000 2.525 366 I HA 0.446 4.616 4.170 -0.000 0.000 0.301 366 I C -0.108 175.913 176.117 -0.159 0.000 0.992 366 I CA -0.638 60.545 61.300 -0.195 0.000 1.162 366 I CB 1.618 39.454 38.000 -0.274 0.000 1.332 366 I HN 0.580 nan 8.210 nan 0.000 0.458 367 E N 3.398 123.437 120.200 -0.268 0.000 2.266 367 E HA 0.528 4.878 4.350 -0.000 0.000 0.268 367 E C -1.560 174.885 176.600 -0.258 0.000 0.879 367 E CA -0.324 55.996 56.400 -0.132 0.000 0.762 367 E CB 2.230 31.871 29.700 -0.098 0.000 1.199 367 E HN 0.245 nan 8.360 nan 0.000 0.422 368 F N 1.623 121.556 119.950 -0.028 0.000 2.359 368 F HA 0.285 4.812 4.527 -0.000 0.000 0.369 368 F C 0.296 176.087 175.800 -0.014 0.000 1.084 368 F CA -0.656 57.329 58.000 -0.025 0.000 1.096 368 F CB 1.416 40.406 39.000 -0.016 0.000 1.335 368 F HN 0.234 nan 8.300 nan 0.000 0.457 369 T N 2.161 116.779 114.554 0.106 0.000 2.908 369 T HA -0.089 4.261 4.350 -0.000 0.000 0.325 369 T C 0.922 175.680 174.700 0.096 0.000 1.092 369 T CA 0.167 62.313 62.100 0.076 0.000 1.125 369 T CB 0.589 69.483 68.868 0.043 0.000 1.016 369 T HN 0.497 nan 8.240 nan 0.000 0.550 370 D N 1.193 121.632 120.400 0.065 0.000 2.092 370 D HA -0.075 4.565 4.640 -0.000 0.000 0.193 370 D C 2.248 178.582 176.300 0.057 0.000 0.994 370 D CA 1.330 55.363 54.000 0.055 0.000 0.828 370 D CB -0.251 40.570 40.800 0.035 0.000 0.963 370 D HN 0.398 nan 8.370 nan 0.000 0.450 371 S N -0.536 115.194 115.700 0.050 0.000 2.440 371 S HA -0.078 4.392 4.470 -0.000 0.000 0.238 371 S C 1.878 176.520 174.600 0.069 0.000 1.010 371 S CA 1.036 59.265 58.200 0.049 0.000 0.972 371 S CB -0.465 62.759 63.200 0.039 0.000 0.774 371 S HN 0.413 nan 8.310 nan 0.000 0.501 372 G N 2.078 110.933 108.800 0.092 0.000 2.454 372 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.214 372 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.214 372 G C 1.240 176.215 174.900 0.125 0.000 1.217 372 G CA 0.457 45.634 45.100 0.129 0.000 0.799 372 G HN 0.415 nan 8.290 nan 0.000 0.538 373 I N 1.452 122.097 120.570 0.124 0.000 2.367 373 I HA -0.209 3.960 4.170 -0.000 0.000 0.256 373 I C 2.456 178.612 176.117 0.065 0.000 1.132 373 I CA 1.579 62.923 61.300 0.074 0.000 1.397 373 I CB -0.628 37.401 38.000 0.048 0.000 1.074 373 I HN 0.304 nan 8.210 nan 0.000 0.435 374 K N 1.130 121.570 120.400 0.066 0.000 2.029 374 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 374 K C 2.225 178.864 176.600 0.065 0.000 1.042 374 K CA 0.572 56.894 56.287 0.059 0.000 0.949 374 K CB -0.046 32.478 32.500 0.040 0.000 0.740 374 K HN 0.090 nan 8.250 nan 0.000 0.442 375 R N 0.731 121.268 120.500 0.062 0.000 2.170 375 R HA -0.126 4.213 4.340 -0.000 0.000 0.242 375 R C 2.277 178.619 176.300 0.069 0.000 1.145 375 R CA 1.309 57.446 56.100 0.062 0.000 0.984 375 R CB -0.332 30.006 30.300 0.063 0.000 0.869 375 R HN 0.358 nan 8.270 nan 0.000 0.455 376 I N 0.195 120.808 120.570 0.072 0.000 2.090 376 I HA -0.284 3.886 4.170 -0.000 0.000 0.236 376 I C 2.621 178.769 176.117 0.052 0.000 1.064 376 I CA 1.282 62.614 61.300 0.053 0.000 1.324 376 I CB -0.650 37.373 38.000 0.038 0.000 1.044 376 I HN 0.184 nan 8.210 nan 0.000 0.399 377 A N 0.928 123.801 122.820 0.088 0.000 1.896 377 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 377 A C 2.124 179.837 177.584 0.215 0.000 1.206 377 A CA 2.456 54.600 52.037 0.177 0.000 0.647 377 A CB -0.999 18.157 19.000 0.258 0.000 0.828 377 A HN 0.581 nan 8.150 nan 0.000 0.455 378 E N -0.261 120.034 120.200 0.159 0.000 2.118 378 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 378 E C 2.319 179.033 176.600 0.190 0.000 0.992 378 E CA 0.988 57.484 56.400 0.159 0.000 0.804 378 E CB -0.414 29.329 29.700 0.073 0.000 0.741 378 E HN 0.667 nan 8.360 nan 0.000 0.458 379 A N 2.014 124.901 122.820 0.112 0.000 1.851 379 A HA -0.189 4.130 4.320 -0.000 0.000 0.216 379 A C 2.478 180.097 177.584 0.057 0.000 1.195 379 A CA 2.040 54.122 52.037 0.076 0.000 0.622 379 A CB -0.991 18.032 19.000 0.038 0.000 0.831 379 A HN 0.310 nan 8.150 nan 0.000 0.444 380 A N -1.565 121.244 122.820 -0.017 0.000 1.842 380 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 380 A C 2.010 179.572 177.584 -0.036 0.000 1.206 380 A CA 1.850 53.791 52.037 -0.160 0.000 0.630 380 A CB -1.426 17.264 19.000 -0.517 0.000 0.839 380 A HN 0.877 nan 8.150 nan 0.000 0.447 381 W N 0.560 121.822 121.300 -0.063 0.000 2.290 381 W HA -0.359 4.300 4.660 -0.000 0.000 0.311 381 W C 2.528 179.095 176.519 0.079 0.000 1.238 381 W CA 3.021 60.460 57.345 0.157 0.000 1.255 381 W CB -0.256 29.363 29.460 0.265 0.000 1.145 381 W HN 0.581 nan 8.180 nan 0.000 0.506 382 Q N -0.009 120.019 119.800 0.380 0.000 1.993 382 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 382 Q C 1.930 177.946 176.000 0.027 0.000 0.984 382 Q CA 3.085 59.033 55.803 0.242 0.000 0.837 382 Q CB -1.010 27.861 28.738 0.222 0.000 0.902 382 Q HN 0.178 nan 8.270 nan 0.000 0.423 383 V N 1.381 121.300 119.914 0.008 0.000 2.469 383 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 383 V C 1.938 177.980 176.094 -0.086 0.000 1.064 383 V CA 2.156 64.436 62.300 -0.033 0.000 1.066 383 V CB -0.894 30.911 31.823 -0.030 0.000 0.667 383 V HN 0.471 nan 8.190 nan 0.000 0.461 384 N N -0.739 117.877 118.700 -0.139 0.000 2.135 384 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 384 N C 2.054 177.404 175.510 -0.267 0.000 1.027 384 N CA 0.927 53.861 53.050 -0.194 0.000 0.849 384 N CB -0.014 38.345 38.487 -0.213 0.000 1.002 384 N HN 0.421 nan 8.380 nan 0.000 0.425 385 E N 0.812 120.761 120.200 -0.419 0.000 2.028 385 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 385 E C 2.139 178.623 176.600 -0.193 0.000 0.988 385 E CA 1.217 57.362 56.400 -0.425 0.000 0.799 385 E CB -0.040 29.253 29.700 -0.678 0.000 0.755 385 E HN 0.359 nan 8.360 nan 0.000 0.447 386 S N -0.279 115.347 115.700 -0.123 0.000 2.353 386 S HA -0.104 4.366 4.470 -0.000 0.000 0.222 386 S C 1.731 176.299 174.600 -0.053 0.000 1.035 386 S CA 1.585 59.753 58.200 -0.053 0.000 1.025 386 S CB -0.414 62.777 63.200 -0.015 0.000 0.902 386 S HN 0.080 nan 8.310 nan 0.000 0.440 387 T N 1.132 115.647 114.554 -0.065 0.000 2.909 387 T HA 0.438 4.788 4.350 -0.000 0.000 0.251 387 T C -0.592 174.064 174.700 -0.074 0.000 1.119 387 T CA -0.592 61.472 62.100 -0.060 0.000 1.009 387 T CB 0.043 68.879 68.868 -0.054 0.000 2.376 387 T HN 0.182 nan 8.240 nan 0.000 0.526 388 E N 2.443 122.599 120.200 -0.072 0.000 2.289 388 E HA 0.283 4.633 4.350 -0.000 0.000 0.278 388 E C -0.569 175.986 176.600 -0.076 0.000 1.032 388 E CA -0.166 56.192 56.400 -0.070 0.000 0.854 388 E CB 0.339 29.999 29.700 -0.066 0.000 1.046 388 E HN 0.325 nan 8.360 nan 0.000 0.409 389 N N 3.423 122.077 118.700 -0.076 0.000 2.421 389 N HA 0.016 4.756 4.740 -0.000 0.000 0.260 389 N C 0.558 176.044 175.510 -0.041 0.000 1.173 389 N CA 0.144 53.149 53.050 -0.075 0.000 0.960 389 N CB 0.049 38.489 38.487 -0.079 0.000 1.273 389 N HN 0.626 nan 8.380 nan 0.000 0.497 390 I N 0.393 120.941 120.570 -0.036 0.000 2.867 390 I HA 0.442 4.612 4.170 -0.000 0.000 0.265 390 I C 1.071 177.200 176.117 0.021 0.000 1.162 390 I CA 0.273 61.564 61.300 -0.015 0.000 1.471 390 I CB -0.201 37.783 38.000 -0.026 0.000 1.123 390 I HN 0.472 nan 8.210 nan 0.000 0.440 391 G N 0.974 109.803 108.800 0.048 0.000 2.384 391 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.204 391 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.204 391 G C 0.522 175.530 174.900 0.179 0.000 1.237 391 G CA 0.015 45.203 45.100 0.146 0.000 1.060 391 G HN 0.531 nan 8.290 nan 0.000 0.514 392 A N -0.359 122.650 122.820 0.316 0.000 2.024 392 A HA -0.015 4.305 4.320 -0.000 0.000 0.220 392 A C 2.325 180.004 177.584 0.158 0.000 1.164 392 A CA 2.426 54.671 52.037 0.346 0.000 0.643 392 A CB -0.494 18.724 19.000 0.362 0.000 0.806 392 A HN 0.844 nan 8.150 nan 0.000 0.451 393 R N -0.863 119.699 120.500 0.103 0.000 2.119 393 R HA -0.262 4.078 4.340 -0.000 0.000 0.246 393 R C 2.357 178.706 176.300 0.082 0.000 1.146 393 R CA 1.925 58.046 56.100 0.035 0.000 0.962 393 R CB -0.235 30.046 30.300 -0.031 0.000 0.863 393 R HN 0.445 nan 8.270 nan 0.000 0.442 394 R N 0.612 121.109 120.500 -0.005 0.000 2.119 394 R HA -0.186 4.154 4.340 -0.000 0.000 0.246 394 R C 1.868 178.141 176.300 -0.045 0.000 1.146 394 R CA 1.533 57.597 56.100 -0.061 0.000 0.962 394 R CB -0.835 29.360 30.300 -0.175 0.000 0.863 394 R HN 0.152 nan 8.270 nan 0.000 0.442 395 L N -0.067 121.112 121.223 -0.073 0.000 2.010 395 L HA -0.267 4.073 4.340 -0.000 0.000 0.219 395 L C 2.179 179.036 176.870 -0.022 0.000 1.077 395 L CA 2.349 57.139 54.840 -0.083 0.000 0.773 395 L CB -1.338 40.681 42.059 -0.067 0.000 0.892 395 L HN 0.367 nan 8.230 nan 0.000 0.436 396 H N -0.956 118.109 119.070 -0.009 0.000 2.265 396 H HA -0.190 4.366 4.556 -0.000 0.000 0.293 396 H C 2.271 177.626 175.328 0.045 0.000 1.089 396 H CA 2.443 58.516 56.048 0.041 0.000 1.244 396 H CB -0.943 28.842 29.762 0.037 0.000 1.355 396 H HN 0.565 nan 8.280 nan 0.000 0.485 397 T N -1.587 113.053 114.554 0.143 0.000 2.564 397 T HA -0.198 4.152 4.350 -0.000 0.000 0.259 397 T C 2.238 176.965 174.700 0.045 0.000 1.087 397 T CA 1.591 63.741 62.100 0.083 0.000 1.184 397 T CB -1.135 67.762 68.868 0.049 0.000 0.864 397 T HN 0.210 nan 8.240 nan 0.000 0.403 398 V N 1.570 121.492 119.914 0.013 0.000 2.357 398 V HA -0.174 3.946 4.120 -0.000 0.000 0.257 398 V C 2.500 178.581 176.094 -0.021 0.000 1.082 398 V CA 2.442 64.738 62.300 -0.006 0.000 1.078 398 V CB -0.894 30.913 31.823 -0.028 0.000 0.663 398 V HN 0.591 nan 8.190 nan 0.000 0.455 399 L N 0.633 121.832 121.223 -0.040 0.000 1.988 399 L HA -0.074 4.265 4.340 -0.000 0.000 0.207 399 L C 2.459 179.238 176.870 -0.151 0.000 1.071 399 L CA 2.736 57.507 54.840 -0.115 0.000 0.744 399 L CB -1.222 40.745 42.059 -0.153 0.000 0.893 399 L HN 0.537 nan 8.230 nan 0.000 0.433 400 E N -0.126 120.077 120.200 0.004 0.000 2.209 400 E HA -0.280 4.069 4.350 -0.000 0.000 0.196 400 E C 2.127 178.753 176.600 0.044 0.000 0.993 400 E CA 0.960 57.433 56.400 0.121 0.000 0.819 400 E CB -0.327 29.521 29.700 0.246 0.000 0.745 400 E HN 0.313 nan 8.360 nan 0.000 0.477 401 R N -0.343 120.168 120.500 0.018 0.000 2.323 401 R HA 0.082 4.422 4.340 -0.000 0.000 0.198 401 R C 1.310 177.596 176.300 -0.025 0.000 0.988 401 R CA 0.440 56.546 56.100 0.009 0.000 1.041 401 R CB -0.410 29.900 30.300 0.017 0.000 0.926 401 R HN 0.352 nan 8.270 nan 0.000 0.476 402 L N -1.180 120.012 121.223 -0.052 0.000 2.609 402 L HA 0.314 4.653 4.340 -0.000 0.000 0.230 402 L C 0.770 177.597 176.870 -0.072 0.000 1.087 402 L CA 0.622 55.423 54.840 -0.065 0.000 0.874 402 L CB 0.275 42.325 42.059 -0.013 0.000 1.114 402 L HN 0.077 nan 8.230 nan 0.000 0.488 403 M N -1.339 118.222 119.600 -0.065 0.000 2.356 403 M HA 0.182 4.662 4.480 -0.000 0.000 0.262 403 M C 1.376 177.702 176.300 0.044 0.000 1.097 403 M CA 0.114 55.409 55.300 -0.007 0.000 0.991 403 M CB 0.175 32.774 32.600 -0.002 0.000 1.450 403 M HN 0.055 nan 8.290 nan 0.000 0.495 404 E N 1.753 121.961 120.200 0.013 0.000 2.035 404 E HA -0.211 4.139 4.350 -0.000 0.000 0.204 404 E C 1.805 178.434 176.600 0.050 0.000 1.025 404 E CA 1.996 58.416 56.400 0.033 0.000 0.835 404 E CB 0.066 29.762 29.700 -0.006 0.000 0.764 404 E HN 0.525 nan 8.360 nan 0.000 0.457 405 E N -0.361 119.837 120.200 -0.003 0.000 2.013 405 E HA -0.222 4.128 4.350 -0.000 0.000 0.202 405 E C 2.104 178.758 176.600 0.090 0.000 1.018 405 E CA 1.545 57.967 56.400 0.037 0.000 0.834 405 E CB -0.201 29.479 29.700 -0.034 0.000 0.770 405 E HN 0.193 nan 8.360 nan 0.000 0.459 406 I N 0.928 121.533 120.570 0.059 0.000 2.103 406 I HA -0.366 3.804 4.170 -0.000 0.000 0.241 406 I C 2.689 178.853 176.117 0.079 0.000 1.036 406 I CA 1.726 63.060 61.300 0.057 0.000 1.300 406 I CB -1.722 36.295 38.000 0.028 0.000 1.010 406 I HN 0.195 nan 8.210 nan 0.000 0.406 407 S N -0.675 115.092 115.700 0.112 0.000 2.382 407 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 407 S C 2.127 176.805 174.600 0.129 0.000 1.027 407 S CA 0.985 59.258 58.200 0.121 0.000 0.991 407 S CB -0.454 62.837 63.200 0.151 0.000 0.823 407 S HN 0.433 nan 8.310 nan 0.000 0.469 408 Y N 2.491 122.810 120.300 0.032 0.000 2.089 408 Y HA -0.111 4.439 4.550 -0.000 0.000 0.282 408 Y C 2.066 177.979 175.900 0.021 0.000 1.139 408 Y CA 2.154 60.269 58.100 0.025 0.000 1.123 408 Y CB -0.802 37.671 38.460 0.021 0.000 0.980 408 Y HN 0.285 nan 8.280 nan 0.000 0.493 409 D N -0.011 120.403 120.400 0.024 0.000 2.084 409 D HA -0.194 4.445 4.640 -0.000 0.000 0.194 409 D C 2.365 178.624 176.300 -0.069 0.000 0.990 409 D CA 1.568 55.535 54.000 -0.054 0.000 0.826 409 D CB -1.026 39.797 40.800 0.038 0.000 0.971 409 D HN 0.420 nan 8.370 nan 0.000 0.453 410 A N 0.877 123.686 122.820 -0.019 0.000 1.875 410 A HA -0.397 3.923 4.320 -0.000 0.000 0.271 410 A C 2.358 179.920 177.584 -0.037 0.000 2.691 410 A CA 3.125 55.152 52.037 -0.017 0.000 0.798 410 A CB -1.349 17.656 19.000 0.008 0.000 0.820 410 A HN 0.294 nan 8.150 nan 0.000 0.572 411 S N -0.356 115.305 115.700 -0.066 0.000 2.383 411 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 411 S C 1.474 176.040 174.600 -0.057 0.000 1.030 411 S CA 1.326 59.487 58.200 -0.065 0.000 1.002 411 S CB -0.544 62.598 63.200 -0.096 0.000 0.829 411 S HN 0.733 nan 8.310 nan 0.000 0.467 412 D N 2.104 122.465 120.400 -0.066 0.000 2.049 412 D HA -0.058 4.581 4.640 -0.000 0.000 0.233 412 D C 1.951 178.231 176.300 -0.033 0.000 0.994 412 D CA 0.824 54.795 54.000 -0.047 0.000 0.925 412 D CB -0.918 39.856 40.800 -0.042 0.000 1.146 412 D HN 0.237 nan 8.370 nan 0.000 0.472 413 L N 0.835 122.042 121.223 -0.027 0.000 2.665 413 L HA -0.218 4.122 4.340 -0.000 0.000 0.222 413 L C 1.206 178.062 176.870 -0.023 0.000 1.149 413 L CA 0.220 55.046 54.840 -0.023 0.000 0.799 413 L CB -1.426 40.619 42.059 -0.023 0.000 0.903 413 L HN -0.049 nan 8.230 nan 0.000 0.447 414 S N 0.433 116.119 115.700 -0.023 0.000 2.599 414 S HA 0.207 4.676 4.470 -0.000 0.000 0.303 414 S C 1.389 175.978 174.600 -0.018 0.000 1.267 414 S CA 0.763 58.951 58.200 -0.020 0.000 1.055 414 S CB 0.337 63.526 63.200 -0.019 0.000 0.790 414 S HN 0.764 nan 8.310 nan 0.000 0.500 415 G N 2.694 111.483 108.800 -0.018 0.000 2.143 415 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 415 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 415 G C -0.197 174.690 174.900 -0.020 0.000 0.991 415 G CA 0.578 45.668 45.100 -0.017 0.000 0.689 415 G HN 0.960 nan 8.290 nan 0.000 0.522 416 Q N -0.359 119.426 119.800 -0.025 0.000 2.423 416 Q HA 0.562 4.902 4.340 -0.000 0.000 0.278 416 Q C -0.982 174.992 176.000 -0.042 0.000 1.097 416 Q CA -0.776 55.008 55.803 -0.032 0.000 0.809 416 Q CB 1.045 29.764 28.738 -0.031 0.000 1.391 416 Q HN 0.376 nan 8.270 nan 0.000 0.428 417 N N 3.036 121.705 118.700 -0.052 0.000 2.564 417 N HA 0.310 5.050 4.740 -0.000 0.000 0.248 417 N C -0.768 174.681 175.510 -0.102 0.000 0.986 417 N CA -0.536 52.471 53.050 -0.071 0.000 0.921 417 N CB 0.842 39.292 38.487 -0.061 0.000 1.136 417 N HN 0.418 nan 8.380 nan 0.000 0.509 418 I N 1.224 121.715 120.570 -0.133 0.000 2.692 418 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 418 I C 0.239 176.199 176.117 -0.262 0.000 1.159 418 I CA 0.205 61.389 61.300 -0.194 0.000 1.423 418 I CB 0.423 38.292 38.000 -0.219 0.000 1.380 418 I HN 0.506 nan 8.210 nan 0.000 0.580 419 T N 7.347 121.722 114.554 -0.297 0.000 2.864 419 T HA 0.384 4.733 4.350 -0.000 0.000 0.310 419 T C 0.139 174.581 174.700 -0.430 0.000 1.040 419 T CA -0.333 61.584 62.100 -0.304 0.000 0.977 419 T CB 0.854 69.614 68.868 -0.181 0.000 0.976 419 T HN 0.445 nan 8.240 nan 0.000 0.459 420 I N 5.251 125.518 120.570 -0.505 0.000 2.291 420 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 420 I C -0.811 175.217 176.117 -0.148 0.000 1.064 420 I CA -0.465 60.547 61.300 -0.479 0.000 1.269 420 I CB 0.111 37.807 38.000 -0.506 0.000 1.418 420 I HN 0.576 nan 8.210 nan 0.000 0.485 421 D N 5.775 126.159 120.400 -0.028 0.000 2.525 421 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 421 D C 0.871 177.245 176.300 0.124 0.000 1.072 421 D CA -0.387 53.642 54.000 0.048 0.000 1.067 421 D CB 1.288 42.100 40.800 0.021 0.000 1.282 421 D HN 0.414 nan 8.370 nan 0.000 0.587 422 A N -0.175 122.702 122.820 0.094 0.000 1.884 422 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 422 A C 1.456 179.098 177.584 0.096 0.000 1.197 422 A CA 2.185 54.276 52.037 0.091 0.000 0.637 422 A CB -0.970 18.065 19.000 0.058 0.000 0.827 422 A HN 0.603 nan 8.150 nan 0.000 0.450 423 D N -2.801 117.652 120.400 0.088 0.000 2.494 423 D HA 0.146 4.786 4.640 -0.000 0.000 0.249 423 D C 0.432 176.800 176.300 0.113 0.000 1.223 423 D CA 0.160 54.202 54.000 0.069 0.000 0.865 423 D CB -0.265 40.563 40.800 0.046 0.000 0.974 423 D HN 0.602 nan 8.370 nan 0.000 0.491 424 Y N -1.644 118.671 120.300 0.024 0.000 2.820 424 Y HA 0.074 4.624 4.550 -0.000 0.000 0.261 424 Y C 1.740 177.726 175.900 0.142 0.000 1.123 424 Y CA 0.094 58.235 58.100 0.068 0.000 1.217 424 Y CB 0.074 38.579 38.460 0.074 0.000 1.432 424 Y HN -0.131 nan 8.280 nan 0.000 0.461 425 V N 0.287 120.348 119.914 0.246 0.000 2.392 425 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 425 V C 2.004 178.126 176.094 0.047 0.000 1.059 425 V CA 2.460 64.861 62.300 0.167 0.000 1.051 425 V CB -0.801 31.121 31.823 0.164 0.000 0.658 425 V HN 0.431 nan 8.190 nan 0.000 0.455 426 S N -1.118 114.593 115.700 0.017 0.000 2.527 426 S HA -0.055 4.415 4.470 -0.000 0.000 0.222 426 S C 1.805 176.333 174.600 -0.120 0.000 0.985 426 S CA 0.518 58.701 58.200 -0.028 0.000 0.921 426 S CB -0.149 63.046 63.200 -0.008 0.000 0.772 426 S HN 0.617 nan 8.310 nan 0.000 0.529 427 K N 0.728 120.978 120.400 -0.249 0.000 2.487 427 K HA 0.030 4.350 4.320 -0.000 0.000 0.192 427 K C 0.572 176.696 176.600 -0.794 0.000 1.027 427 K CA 0.712 56.699 56.287 -0.500 0.000 1.054 427 K CB 0.090 32.211 32.500 -0.632 0.000 0.824 427 K HN 0.400 nan 8.250 nan 0.000 0.510 428 H N -1.501 117.436 119.070 -0.221 0.000 3.540 428 H HA 0.097 4.653 4.556 -0.000 0.000 0.259 428 H C 0.436 175.705 175.328 -0.098 0.000 1.197 428 H CA -0.115 55.825 56.048 -0.179 0.000 1.136 428 H CB 0.925 30.533 29.762 -0.257 0.000 1.605 428 H HN 0.068 nan 8.280 nan 0.000 0.657 429 L N 0.420 121.644 121.223 0.002 0.000 2.919 429 L HA 0.110 4.449 4.340 -0.000 0.000 0.169 429 L C 1.804 178.675 176.870 0.003 0.000 1.228 429 L CA 0.754 55.602 54.840 0.014 0.000 0.862 429 L CB -0.554 41.522 42.059 0.027 0.000 1.313 429 L HN -0.118 nan 8.230 nan 0.000 0.526 430 D N 1.151 121.549 120.400 -0.003 0.000 2.569 430 D HA -0.243 4.396 4.640 -0.000 0.000 0.191 430 D C 0.995 177.294 176.300 -0.001 0.000 1.042 430 D CA 1.942 55.942 54.000 0.001 0.000 0.873 430 D CB -0.450 40.343 40.800 -0.011 0.000 0.946 430 D HN 0.316 nan 8.370 nan 0.000 0.467 431 A N -0.445 122.364 122.820 -0.018 0.000 2.805 431 A HA 0.451 4.771 4.320 -0.000 0.000 0.301 431 A C 0.613 178.194 177.584 -0.005 0.000 1.557 431 A CA -0.017 52.011 52.037 -0.014 0.000 1.254 431 A CB -0.206 18.776 19.000 -0.030 0.000 1.114 431 A HN 0.319 nan 8.150 nan 0.000 0.553 432 L N 2.636 123.863 121.223 0.008 0.000 1.246 432 L HA -0.097 4.243 4.340 -0.000 0.000 0.049 432 L C 1.354 178.240 176.870 0.025 0.000 1.542 432 L CA 1.521 56.372 54.840 0.018 0.000 1.111 432 L CB -0.686 41.384 42.059 0.018 0.000 2.220 432 L HN 0.698 nan 8.230 nan 0.000 0.434 433 V N 1.548 121.477 119.914 0.025 0.000 3.186 433 V HA 0.151 4.271 4.120 -0.000 0.000 0.270 433 V C 1.882 177.995 176.094 0.033 0.000 1.149 433 V CA 2.318 64.637 62.300 0.030 0.000 1.160 433 V CB -0.608 31.237 31.823 0.036 0.000 0.758 433 V HN 0.696 nan 8.190 nan 0.000 0.516 434 A N -0.465 122.372 122.820 0.027 0.000 2.115 434 A HA 0.076 4.396 4.320 -0.000 0.000 0.211 434 A C 1.866 179.466 177.584 0.025 0.000 1.169 434 A CA 0.880 52.933 52.037 0.027 0.000 0.787 434 A CB -0.321 18.691 19.000 0.020 0.000 0.858 434 A HN 0.593 nan 8.150 nan 0.000 0.474 435 D N -0.641 119.775 120.400 0.026 0.000 2.277 435 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 435 D C 1.173 177.495 176.300 0.038 0.000 0.962 435 D CA 1.119 55.137 54.000 0.029 0.000 0.865 435 D CB -0.038 40.780 40.800 0.030 0.000 0.939 435 D HN 0.524 nan 8.370 nan 0.000 0.510 436 E N -0.578 119.644 120.200 0.037 0.000 5.080 436 E HA -0.372 3.978 4.350 -0.000 0.000 0.168 436 E C 1.095 177.726 176.600 0.052 0.000 1.286 436 E CA 1.795 58.215 56.400 0.034 0.000 2.223 436 E CB -1.552 28.163 29.700 0.024 0.000 1.857 436 E HN 0.436 nan 8.360 nan 0.000 0.388 437 D N 0.355 120.801 120.400 0.076 0.000 2.097 437 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 437 D C 2.220 178.668 176.300 0.246 0.000 0.984 437 D CA 1.325 55.407 54.000 0.137 0.000 0.826 437 D CB -0.206 40.675 40.800 0.135 0.000 0.973 437 D HN 0.418 nan 8.370 nan 0.000 0.460 438 L N 0.504 121.837 121.223 0.182 0.000 2.083 438 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 438 L C 2.654 179.639 176.870 0.191 0.000 1.083 438 L CA 0.789 55.752 54.840 0.204 0.000 0.752 438 L CB -0.381 41.729 42.059 0.086 0.000 0.899 438 L HN 0.047 nan 8.230 nan 0.000 0.433 439 S N -0.308 115.456 115.700 0.106 0.000 2.420 439 S HA -0.205 4.265 4.470 -0.000 0.000 0.237 439 S C 1.897 176.514 174.600 0.028 0.000 1.023 439 S CA 1.277 59.511 58.200 0.056 0.000 0.991 439 S CB -0.139 63.080 63.200 0.031 0.000 0.792 439 S HN 0.410 nan 8.310 nan 0.000 0.488 440 R N -1.318 119.195 120.500 0.022 0.000 2.240 440 R HA 0.098 4.438 4.340 -0.000 0.000 0.203 440 R C 1.355 177.476 176.300 -0.299 0.000 1.011 440 R CA 0.851 56.866 56.100 -0.141 0.000 1.007 440 R CB -0.117 30.059 30.300 -0.207 0.000 0.911 440 R HN 0.444 nan 8.270 nan 0.000 0.468 441 F N 0.211 120.156 119.950 -0.007 0.000 2.399 441 F HA 0.100 4.627 4.527 -0.000 0.000 0.282 441 F C 1.785 177.583 175.800 -0.004 0.000 1.027 441 F CA 0.277 58.273 58.000 -0.006 0.000 1.333 441 F CB 0.181 39.178 39.000 -0.006 0.000 1.132 441 F HN -0.112 nan 8.300 nan 0.000 0.590 442 I N -0.992 119.691 120.570 0.188 0.000 3.816 442 I HA 0.404 4.574 4.170 -0.000 0.000 0.334 442 I C -0.860 175.293 176.117 0.060 0.000 1.551 442 I CA 0.190 61.552 61.300 0.104 0.000 1.153 442 I CB -0.446 37.608 38.000 0.090 0.000 1.197 442 I HN -0.005 nan 8.210 nan 0.000 0.439 443 L N 0.000 121.247 121.223 0.041 0.000 2.949 443 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 443 L CA 0.000 54.852 54.840 0.021 0.000 0.813 443 L CB 0.000 42.072 42.059 0.022 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502