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 3e1k_1_I DATA FIRST_RESID 14 DATA SEQUENCE SSRPIRVGFV GLTSGKSWVA KTHFLAIQQL SSQFQIVALY NPTLKSSLQT DATA SEQUENCE IEQLQLKHAT GFDSLESFAQ YKDIDMIVVS VKVPEHYEVV KNILEHSSQN DATA SEQUENCE LNLRYLYVEW ALAASVQQAE ELYSISQQRA NLQTIICLQG RKSPYIVRAK DATA SEQUENCE ELISEGCIGD INSIEISGNG GWYGYERPMR SPEYLYDIES GVNLISNSFG DATA SEQUENCE HTIDVLQYIT GSYFQKINAM ISNNIPTQFL LDENGKRTKE TISKTCPDHL DATA SEQUENCE LFQGILENGK VPVSCSFKGG TPVKKLTKNL VIDIHGTKGD LKIEGDAGFV DATA SEQUENCE EISNLVLYFY GIKNGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXEE DATA SEQUENCE QTMEVFHLRN YNSVVGNILR IYESIADYHF LXXXXXXXXX XXXXXXXXXK DATA SEQUENCE FDKQGFRFEG FPTFKDAIIL HRLIDAVFRS DKEEKTLDVS KIMI 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.638 174.600 0.064 0.000 1.055 14 S CA 0.000 58.238 58.200 0.063 0.000 1.107 14 S CB 0.000 63.204 63.200 0.006 0.000 0.593 15 S N 3.375 118.987 115.700 -0.146 0.000 4.053 15 S HA 0.373 4.843 4.470 -0.000 0.000 0.184 15 S C -0.103 174.314 174.600 -0.306 0.000 1.324 15 S CA -0.344 57.571 58.200 -0.476 0.000 0.956 15 S CB -1.058 61.932 63.200 -0.351 0.000 1.503 15 S HN 0.566 nan 8.310 nan 0.000 0.440 16 R N 0.136 120.606 120.500 -0.051 0.000 2.561 16 R HA 0.396 4.736 4.340 -0.000 0.000 0.266 16 R C -3.505 172.962 176.300 0.279 0.000 1.091 16 R CA -2.055 54.081 56.100 0.061 0.000 0.927 16 R CB -0.225 30.088 30.300 0.021 0.000 1.240 16 R HN -0.046 nan 8.270 nan 0.000 0.449 17 P HA -0.196 nan 4.420 nan 0.000 0.266 17 P C -0.197 177.095 177.300 -0.015 0.000 1.126 17 P CA 0.691 63.863 63.100 0.120 0.000 0.751 17 P CB 0.310 32.041 31.700 0.051 0.000 0.719 18 I N 3.750 124.157 120.570 -0.271 0.000 2.395 18 I HA 0.144 4.314 4.170 -0.000 0.000 0.289 18 I C 1.193 177.264 176.117 -0.078 0.000 1.023 18 I CA -0.362 60.708 61.300 -0.383 0.000 1.350 18 I CB 0.653 38.185 38.000 -0.779 0.000 1.409 18 I HN 0.311 nan 8.210 nan 0.000 0.507 19 R N 5.852 126.332 120.500 -0.033 0.000 2.288 19 R HA 0.571 4.911 4.340 -0.000 0.000 0.326 19 R C -1.083 175.240 176.300 0.038 0.000 0.959 19 R CA -0.760 55.362 56.100 0.036 0.000 0.834 19 R CB 0.906 31.195 30.300 -0.018 0.000 1.157 19 R HN 0.301 nan 8.270 nan 0.000 0.470 20 V N 1.380 121.358 119.914 0.106 0.000 2.583 20 V HA 0.556 4.676 4.120 -0.000 0.000 0.287 20 V C 0.895 177.033 176.094 0.073 0.000 1.051 20 V CA -0.642 61.679 62.300 0.035 0.000 1.010 20 V CB 1.266 33.100 31.823 0.019 0.000 0.988 20 V HN 0.902 nan 8.190 nan 0.000 0.478 21 G N 2.230 111.044 108.800 0.024 0.000 2.420 21 G HA2 0.678 4.638 3.960 -0.000 0.000 0.331 21 G HA3 0.678 4.638 3.960 -0.000 0.000 0.331 21 G C -1.501 173.578 174.900 0.298 0.000 1.168 21 G CA -0.487 44.728 45.100 0.190 0.000 0.936 21 G HN 0.555 nan 8.290 nan 0.000 0.479 22 F N 1.843 122.066 119.950 0.456 0.000 2.496 22 F HA 0.395 4.922 4.527 -0.000 0.000 0.341 22 F C -0.184 175.671 175.800 0.092 0.000 1.134 22 F CA -0.778 57.362 58.000 0.234 0.000 0.968 22 F CB 2.378 41.475 39.000 0.161 0.000 1.205 22 F HN 0.233 nan 8.300 nan 0.000 0.436 23 V N 4.149 124.222 119.914 0.264 0.000 2.370 23 V HA 0.593 4.713 4.120 -0.000 0.000 0.279 23 V C 0.475 176.654 176.094 0.140 0.000 1.029 23 V CA 0.442 62.736 62.300 -0.009 0.000 0.870 23 V CB 1.022 32.714 31.823 -0.218 0.000 0.984 23 V HN 0.986 nan 8.190 nan 0.000 0.451 24 G N 4.855 113.725 108.800 0.118 0.000 2.159 24 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.170 24 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.170 24 G C -0.100 174.831 174.900 0.052 0.000 1.007 24 G CA -0.371 44.792 45.100 0.105 0.000 0.672 24 G HN 0.581 nan 8.290 nan 0.000 0.507 25 L N 2.406 123.644 121.223 0.024 0.000 2.358 25 L HA 0.344 4.684 4.340 -0.000 0.000 0.274 25 L C 1.890 178.733 176.870 -0.046 0.000 1.136 25 L CA 0.015 54.799 54.840 -0.094 0.000 0.970 25 L CB 0.488 42.443 42.059 -0.173 0.000 1.314 25 L HN 0.211 nan 8.230 nan 0.000 0.427 26 T N 0.709 115.243 114.554 -0.034 0.000 2.614 26 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 26 T C 0.701 175.375 174.700 -0.044 0.000 1.055 26 T CA 1.480 63.569 62.100 -0.018 0.000 1.162 26 T CB 0.117 68.989 68.868 0.007 0.000 0.863 26 T HN 0.751 nan 8.240 nan 0.000 0.414 27 S N -1.804 113.855 115.700 -0.068 0.000 2.671 27 S HA 0.469 4.939 4.470 -0.000 0.000 0.270 27 S C 1.063 175.591 174.600 -0.121 0.000 1.166 27 S CA -0.255 57.892 58.200 -0.087 0.000 0.868 27 S CB 0.809 63.974 63.200 -0.059 0.000 1.190 27 S HN 0.261 nan 8.310 nan 0.000 0.494 28 G N -0.140 108.583 108.800 -0.128 0.000 2.653 28 G HA2 0.123 4.083 3.960 -0.000 0.000 0.212 28 G HA3 0.123 4.083 3.960 -0.000 0.000 0.212 28 G C 0.390 175.225 174.900 -0.108 0.000 1.138 28 G CA 0.366 45.372 45.100 -0.157 0.000 0.782 28 G HN 0.595 nan 8.290 nan 0.000 0.535 29 K N 0.406 120.764 120.400 -0.071 0.000 3.165 29 K HA 0.175 4.495 4.320 -0.000 0.000 0.206 29 K C -0.049 176.548 176.600 -0.004 0.000 1.123 29 K CA -0.233 56.034 56.287 -0.033 0.000 0.978 29 K CB 0.983 33.472 32.500 -0.019 0.000 0.749 29 K HN 0.244 nan 8.250 nan 0.000 0.454 30 S N -1.241 114.450 115.700 -0.015 0.000 2.651 30 S HA 0.207 4.677 4.470 -0.000 0.000 0.291 30 S C 1.101 175.759 174.600 0.097 0.000 1.141 30 S CA -1.025 57.201 58.200 0.043 0.000 1.027 30 S CB 0.932 64.139 63.200 0.011 0.000 1.043 30 S HN 0.522 nan 8.310 nan 0.000 0.530 31 W N 1.668 122.962 121.300 -0.010 0.000 2.290 31 W HA -0.262 4.398 4.660 -0.000 0.000 0.328 31 W C 1.250 177.803 176.519 0.057 0.000 1.272 31 W CA 2.215 59.574 57.345 0.023 0.000 1.262 31 W CB -0.750 28.733 29.460 0.038 0.000 1.151 31 W HN 0.543 nan 8.180 nan 0.000 0.473 32 V N 1.742 121.553 119.914 -0.172 0.000 2.490 32 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 32 V C 2.742 178.685 176.094 -0.251 0.000 1.061 32 V CA 2.092 64.219 62.300 -0.290 0.000 1.064 32 V CB -1.848 29.869 31.823 -0.177 0.000 0.670 32 V HN 0.394 nan 8.190 nan 0.000 0.461 33 A N 1.044 123.750 122.820 -0.190 0.000 1.865 33 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 33 A C 2.122 179.682 177.584 -0.041 0.000 1.191 33 A CA 2.158 54.115 52.037 -0.134 0.000 0.623 33 A CB -0.454 18.457 19.000 -0.148 0.000 0.826 33 A HN 0.631 nan 8.150 nan 0.000 0.444 34 K N -0.454 119.860 120.400 -0.143 0.000 2.505 34 K HA 0.069 4.389 4.320 -0.000 0.000 0.192 34 K C 1.147 177.562 176.600 -0.309 0.000 1.025 34 K CA 1.100 57.289 56.287 -0.163 0.000 1.086 34 K CB -0.053 32.366 32.500 -0.135 0.000 0.840 34 K HN 0.738 nan 8.250 nan 0.000 0.514 35 T N -4.100 110.226 114.554 -0.379 0.000 3.601 35 T HA 0.012 4.362 4.350 -0.000 0.000 0.242 35 T C 1.577 176.116 174.700 -0.270 0.000 0.958 35 T CA -0.397 61.445 62.100 -0.430 0.000 1.120 35 T CB -0.378 67.999 68.868 -0.818 0.000 1.154 35 T HN 0.098 nan 8.240 nan 0.000 0.375 36 H N -0.037 118.869 119.070 -0.273 0.000 2.389 36 H HA 0.091 4.647 4.556 -0.000 0.000 0.299 36 H C 2.066 177.258 175.328 -0.227 0.000 1.081 36 H CA 1.674 57.623 56.048 -0.166 0.000 1.345 36 H CB -0.149 29.710 29.762 0.162 0.000 1.393 36 H HN 0.384 nan 8.280 nan 0.000 0.520 37 F N 2.116 121.974 119.950 -0.154 0.000 2.202 37 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 37 F C 1.981 177.682 175.800 -0.165 0.000 1.082 37 F CA 1.049 58.951 58.000 -0.164 0.000 1.313 37 F CB -0.536 38.355 39.000 -0.181 0.000 1.024 37 F HN -0.034 nan 8.300 nan 0.000 0.495 38 L N -0.186 120.713 121.223 -0.540 0.000 2.131 38 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 38 L C 2.850 179.461 176.870 -0.432 0.000 1.087 38 L CA 0.888 55.417 54.840 -0.520 0.000 0.767 38 L CB -1.378 40.499 42.059 -0.304 0.000 0.917 38 L HN 0.172 nan 8.230 nan 0.000 0.441 39 A N 0.618 123.166 122.820 -0.454 0.000 1.940 39 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 39 A C 2.171 179.413 177.584 -0.570 0.000 1.176 39 A CA 1.526 53.248 52.037 -0.525 0.000 0.631 39 A CB -0.627 17.899 19.000 -0.790 0.000 0.814 39 A HN 0.400 nan 8.150 nan 0.000 0.446 40 I N -1.135 119.076 120.570 -0.598 0.000 3.059 40 I HA -0.124 4.046 4.170 -0.000 0.000 0.270 40 I C 2.378 178.359 176.117 -0.226 0.000 1.238 40 I CA 0.718 61.783 61.300 -0.391 0.000 1.478 40 I CB -0.471 37.367 38.000 -0.270 0.000 1.097 40 I HN 0.477 nan 8.210 nan 0.000 0.455 41 Q N 0.550 120.134 119.800 -0.360 0.000 2.311 41 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 41 Q C 1.892 177.806 176.000 -0.144 0.000 0.954 41 Q CA 0.885 56.514 55.803 -0.290 0.000 0.885 41 Q CB 0.300 28.755 28.738 -0.472 0.000 0.963 41 Q HN 0.563 nan 8.270 nan 0.000 0.471 42 Q N -0.557 119.162 119.800 -0.135 0.000 2.339 42 Q HA 0.082 4.422 4.340 -0.000 0.000 0.205 42 Q C 0.848 176.850 176.000 0.004 0.000 0.925 42 Q CA 0.396 56.162 55.803 -0.061 0.000 0.898 42 Q CB 0.615 29.311 28.738 -0.070 0.000 1.013 42 Q HN 0.271 nan 8.270 nan 0.000 0.504 43 L N 0.651 121.887 121.223 0.023 0.000 2.928 43 L HA 0.167 4.507 4.340 -0.000 0.000 0.246 43 L C 1.488 178.457 176.870 0.164 0.000 1.239 43 L CA -0.155 54.770 54.840 0.140 0.000 1.035 43 L CB 0.146 42.364 42.059 0.265 0.000 1.360 43 L HN 0.127 nan 8.230 nan 0.000 0.529 44 S N -1.257 114.496 115.700 0.088 0.000 2.423 44 S HA -0.225 4.245 4.470 -0.000 0.000 0.238 44 S C 2.015 176.688 174.600 0.121 0.000 1.028 44 S CA 1.632 59.895 58.200 0.105 0.000 1.000 44 S CB -0.458 62.784 63.200 0.069 0.000 0.797 44 S HN 0.548 nan 8.310 nan 0.000 0.487 45 S N 2.547 118.312 115.700 0.108 0.000 2.382 45 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 45 S C 1.925 176.605 174.600 0.133 0.000 1.027 45 S CA 1.299 59.556 58.200 0.094 0.000 0.991 45 S CB -0.389 62.858 63.200 0.079 0.000 0.823 45 S HN 0.868 nan 8.310 nan 0.000 0.469 46 Q N -0.978 118.923 119.800 0.170 0.000 2.316 46 Q HA 0.385 4.725 4.340 -0.000 0.000 0.235 46 Q C -0.609 175.248 176.000 -0.238 0.000 0.863 46 Q CA 0.072 55.976 55.803 0.168 0.000 0.939 46 Q CB 0.504 29.329 28.738 0.145 0.000 1.108 46 Q HN 0.428 nan 8.270 nan 0.000 0.522 47 F N 1.048 121.051 119.950 0.088 0.000 2.540 47 F HA 0.439 4.966 4.527 -0.000 0.000 0.317 47 F C -0.444 175.392 175.800 0.061 0.000 1.104 47 F CA -0.871 57.151 58.000 0.036 0.000 0.913 47 F CB 2.494 41.508 39.000 0.024 0.000 1.170 47 F HN -0.188 nan 8.300 nan 0.000 0.450 48 Q N 3.075 123.035 119.800 0.266 0.000 2.356 48 Q HA 0.588 4.928 4.340 -0.000 0.000 0.270 48 Q C -1.322 174.828 176.000 0.249 0.000 1.058 48 Q CA -0.619 55.320 55.803 0.226 0.000 0.802 48 Q CB 2.197 30.995 28.738 0.100 0.000 1.303 48 Q HN 0.600 nan 8.270 nan 0.000 0.444 49 I N 4.255 125.001 120.570 0.294 0.000 2.312 49 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 49 I C 0.354 176.657 176.117 0.310 0.000 1.031 49 I CA -0.175 61.312 61.300 0.312 0.000 1.293 49 I CB 1.311 39.520 38.000 0.349 0.000 1.403 49 I HN 0.589 nan 8.210 nan 0.000 0.484 50 V N 6.082 126.166 119.914 0.284 0.000 2.922 50 V HA 0.292 4.412 4.120 -0.000 0.000 0.242 50 V C 0.697 177.052 176.094 0.435 0.000 1.094 50 V CA 0.682 63.168 62.300 0.310 0.000 1.106 50 V CB 0.791 32.715 31.823 0.168 0.000 0.799 50 V HN 0.799 nan 8.190 nan 0.000 0.474 51 A N 0.020 123.106 122.820 0.443 0.000 2.486 51 A HA 0.757 5.077 4.320 -0.000 0.000 0.300 51 A C -1.846 176.115 177.584 0.629 0.000 1.048 51 A CA -0.323 52.069 52.037 0.593 0.000 0.696 51 A CB 1.765 21.137 19.000 0.621 0.000 1.278 51 A HN 0.096 nan 8.150 nan 0.000 0.405 52 L N 1.878 123.475 121.223 0.624 0.000 2.333 52 L HA 0.499 4.839 4.340 -0.000 0.000 0.280 52 L C -0.597 176.556 176.870 0.472 0.000 1.004 52 L CA -0.401 54.730 54.840 0.485 0.000 0.820 52 L CB 1.228 43.452 42.059 0.274 0.000 1.247 52 L HN 0.727 nan 8.230 nan 0.000 0.416 53 Y N 5.242 125.539 120.300 -0.005 0.000 2.387 53 Y HA 0.629 5.179 4.550 -0.000 0.000 0.330 53 Y C -0.515 175.324 175.900 -0.101 0.000 1.133 53 Y CA -0.424 57.568 58.100 -0.180 0.000 1.152 53 Y CB 1.221 39.230 38.460 -0.751 0.000 1.215 53 Y HN 0.637 nan 8.280 nan 0.000 0.466 54 N N 5.898 124.189 118.700 -0.682 0.000 2.710 54 N HA 0.116 4.856 4.740 -0.000 0.000 0.257 54 N C -2.668 172.290 175.510 -0.919 0.000 1.140 54 N CA -1.140 51.657 53.050 -0.422 0.000 0.953 54 N CB 2.650 41.065 38.487 -0.120 0.000 1.664 54 N HN 0.368 nan 8.380 nan 0.000 0.497 55 P HA -0.169 nan 4.420 nan 0.000 0.206 55 P C 0.300 177.465 177.300 -0.224 0.000 1.142 55 P CA 1.933 64.877 63.100 -0.260 0.000 0.946 55 P CB -0.391 31.272 31.700 -0.062 0.000 0.777 56 T N -1.696 112.775 114.554 -0.137 0.000 2.853 56 T HA 0.116 4.465 4.350 -0.000 0.000 0.298 56 T C 1.289 175.915 174.700 -0.123 0.000 0.978 56 T CA -0.273 61.762 62.100 -0.108 0.000 1.152 56 T CB -0.124 68.702 68.868 -0.069 0.000 0.914 56 T HN -0.084 nan 8.240 nan 0.000 0.539 57 L N 1.907 123.061 121.223 -0.115 0.000 2.127 57 L HA -0.106 4.233 4.340 -0.000 0.000 0.211 57 L C 2.968 179.788 176.870 -0.084 0.000 1.089 57 L CA 1.218 55.992 54.840 -0.110 0.000 0.757 57 L CB -0.346 41.651 42.059 -0.103 0.000 0.899 57 L HN 0.781 nan 8.230 nan 0.000 0.434 58 K N 0.167 120.525 120.400 -0.071 0.000 2.077 58 K HA -0.250 4.070 4.320 -0.000 0.000 0.213 58 K C 2.038 178.606 176.600 -0.054 0.000 1.051 58 K CA 2.320 58.573 56.287 -0.056 0.000 0.929 58 K CB -0.174 32.297 32.500 -0.049 0.000 0.715 58 K HN 0.442 nan 8.250 nan 0.000 0.451 59 S N 0.033 115.698 115.700 -0.059 0.000 2.387 59 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 59 S C 2.183 176.753 174.600 -0.050 0.000 1.026 59 S CA 1.236 59.405 58.200 -0.053 0.000 0.972 59 S CB -0.130 63.041 63.200 -0.049 0.000 0.814 59 S HN 0.232 nan 8.310 nan 0.000 0.477 60 S N 2.603 118.272 115.700 -0.053 0.000 2.343 60 S HA 0.016 4.485 4.470 -0.000 0.000 0.219 60 S C 1.774 176.357 174.600 -0.029 0.000 1.033 60 S CA 1.058 59.242 58.200 -0.026 0.000 1.014 60 S CB -0.649 62.542 63.200 -0.015 0.000 0.915 60 S HN 0.237 nan 8.310 nan 0.000 0.435 61 L N 1.918 123.117 121.223 -0.041 0.000 2.103 61 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 61 L C 2.520 179.365 176.870 -0.043 0.000 1.080 61 L CA 1.639 56.454 54.840 -0.041 0.000 0.764 61 L CB -1.231 40.799 42.059 -0.048 0.000 0.890 61 L HN 0.393 nan 8.230 nan 0.000 0.435 62 Q N -0.964 118.807 119.800 -0.047 0.000 1.941 62 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 62 Q C 2.047 178.008 176.000 -0.064 0.000 0.982 62 Q CA 2.320 58.092 55.803 -0.051 0.000 0.839 62 Q CB -0.131 28.577 28.738 -0.050 0.000 0.904 62 Q HN 0.468 nan 8.270 nan 0.000 0.427 63 T N 1.608 116.119 114.554 -0.071 0.000 2.602 63 T HA -0.297 4.053 4.350 -0.000 0.000 0.264 63 T C 1.761 176.399 174.700 -0.104 0.000 1.085 63 T CA 2.067 64.107 62.100 -0.099 0.000 1.164 63 T CB -0.636 68.181 68.868 -0.084 0.000 0.860 63 T HN 0.288 nan 8.240 nan 0.000 0.442 64 I N 1.219 121.749 120.570 -0.065 0.000 2.069 64 I HA -0.288 3.882 4.170 -0.000 0.000 0.237 64 I C 2.769 178.847 176.117 -0.066 0.000 1.053 64 I CA 2.173 63.441 61.300 -0.053 0.000 1.311 64 I CB -0.425 37.562 38.000 -0.020 0.000 1.030 64 I HN 0.412 nan 8.210 nan 0.000 0.398 65 E N 0.526 120.692 120.200 -0.056 0.000 2.171 65 E HA -0.315 4.035 4.350 -0.000 0.000 0.197 65 E C 2.063 178.626 176.600 -0.062 0.000 0.997 65 E CA 1.779 58.148 56.400 -0.052 0.000 0.810 65 E CB -0.377 29.297 29.700 -0.042 0.000 0.738 65 E HN 0.552 nan 8.360 nan 0.000 0.467 66 Q N -0.534 119.217 119.800 -0.082 0.000 2.302 66 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 66 Q C 1.849 177.774 176.000 -0.126 0.000 0.936 66 Q CA 0.862 56.610 55.803 -0.092 0.000 0.886 66 Q CB 0.201 28.882 28.738 -0.095 0.000 0.986 66 Q HN 0.449 nan 8.270 nan 0.000 0.487 67 L N -0.196 120.921 121.223 -0.177 0.000 2.554 67 L HA 0.117 4.457 4.340 -0.000 0.000 0.225 67 L C 0.023 176.819 176.870 -0.124 0.000 1.104 67 L CA -0.044 54.636 54.840 -0.266 0.000 0.866 67 L CB 0.313 42.059 42.059 -0.521 0.000 1.047 67 L HN 0.098 nan 8.230 nan 0.000 0.468 68 Q N 1.173 120.926 119.800 -0.079 0.000 2.459 68 Q HA -0.144 4.196 4.340 -0.000 0.000 0.314 68 Q C -0.398 175.584 176.000 -0.030 0.000 1.432 68 Q CA 0.731 56.508 55.803 -0.042 0.000 0.823 68 Q CB -1.912 26.815 28.738 -0.018 0.000 1.124 68 Q HN 0.491 nan 8.270 nan 0.000 0.392 69 L N 1.099 122.301 121.223 -0.035 0.000 2.401 69 L HA 0.071 4.411 4.340 -0.000 0.000 0.283 69 L C 1.692 178.532 176.870 -0.050 0.000 1.151 69 L CA -0.217 54.623 54.840 -0.001 0.000 0.942 69 L CB 0.229 42.305 42.059 0.030 0.000 1.283 69 L HN 0.080 nan 8.230 nan 0.000 0.442 70 K N 0.703 121.000 120.400 -0.172 0.000 2.044 70 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 70 K C 1.809 178.235 176.600 -0.290 0.000 1.049 70 K CA 1.626 57.711 56.287 -0.336 0.000 0.927 70 K CB 0.021 32.145 32.500 -0.626 0.000 0.713 70 K HN 0.549 nan 8.250 nan 0.000 0.443 71 H N -1.007 118.127 119.070 0.106 0.000 2.548 71 H HA 0.293 4.849 4.556 -0.000 0.000 0.265 71 H C 0.178 175.601 175.328 0.158 0.000 0.969 71 H CA 0.438 56.560 56.048 0.123 0.000 1.155 71 H CB -0.232 29.604 29.762 0.123 0.000 1.394 71 H HN 0.117 nan 8.280 nan 0.000 0.570 72 A N 1.651 124.595 122.820 0.207 0.000 2.462 72 A HA 0.320 4.640 4.320 -0.000 0.000 0.243 72 A C 0.158 177.848 177.584 0.177 0.000 1.076 72 A CA 0.257 52.428 52.037 0.223 0.000 0.773 72 A CB 0.125 19.232 19.000 0.178 0.000 1.010 72 A HN 0.205 nan 8.150 nan 0.000 0.493 73 T N 1.630 116.319 114.554 0.226 0.000 2.879 73 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 73 T C 0.104 174.864 174.700 0.100 0.000 0.993 73 T CA 0.104 62.253 62.100 0.082 0.000 0.975 73 T CB 1.710 70.617 68.868 0.065 0.000 0.981 73 T HN 1.029 nan 8.240 nan 0.000 0.439 74 G N 2.560 111.322 108.800 -0.063 0.000 2.384 74 G HA2 0.594 4.554 3.960 -0.000 0.000 0.316 74 G HA3 0.594 4.554 3.960 -0.000 0.000 0.316 74 G C -0.490 174.313 174.900 -0.161 0.000 1.160 74 G CA -0.523 44.582 45.100 0.009 0.000 0.936 74 G HN 0.506 nan 8.290 nan 0.000 0.455 75 F N 1.267 121.242 119.950 0.042 0.000 2.450 75 F HA 0.269 4.796 4.527 -0.000 0.000 0.339 75 F C 1.154 176.824 175.800 -0.217 0.000 1.146 75 F CA -0.770 57.228 58.000 -0.002 0.000 1.267 75 F CB 1.098 40.243 39.000 0.241 0.000 1.178 75 F HN 0.377 nan 8.300 nan 0.000 0.585 76 D N -0.620 119.795 120.400 0.024 0.000 2.431 76 D HA 0.039 4.679 4.640 -0.000 0.000 0.227 76 D C 0.268 176.549 176.300 -0.032 0.000 1.030 76 D CA 0.647 54.577 54.000 -0.116 0.000 0.897 76 D CB 0.542 41.306 40.800 -0.060 0.000 1.058 76 D HN 0.335 nan 8.370 nan 0.000 0.500 77 S N -0.143 115.655 115.700 0.164 0.000 2.549 77 S HA 0.340 4.810 4.470 -0.000 0.000 0.297 77 S C 0.741 175.584 174.600 0.405 0.000 1.115 77 S CA -0.621 57.719 58.200 0.234 0.000 1.059 77 S CB 1.270 64.552 63.200 0.135 0.000 1.046 77 S HN 0.027 nan 8.310 nan 0.000 0.506 78 L N 3.859 125.262 121.223 0.299 0.000 2.007 78 L HA 0.137 4.477 4.340 -0.000 0.000 0.205 78 L C 2.295 179.244 176.870 0.132 0.000 1.073 78 L CA 1.959 56.891 54.840 0.154 0.000 0.744 78 L CB -0.760 41.252 42.059 -0.079 0.000 0.898 78 L HN 0.917 nan 8.230 nan 0.000 0.435 79 E N -0.729 119.428 120.200 -0.072 0.000 2.072 79 E HA -0.333 4.017 4.350 -0.000 0.000 0.218 79 E C 2.201 178.831 176.600 0.051 0.000 1.051 79 E CA 2.425 58.721 56.400 -0.173 0.000 0.880 79 E CB -0.409 29.156 29.700 -0.224 0.000 0.783 79 E HN 0.452 nan 8.360 nan 0.000 0.473 80 S N -0.606 115.170 115.700 0.127 0.000 2.414 80 S HA -0.278 4.192 4.470 -0.000 0.000 0.238 80 S C 1.526 176.257 174.600 0.217 0.000 1.055 80 S CA 1.605 59.954 58.200 0.249 0.000 1.174 80 S CB -0.801 62.630 63.200 0.384 0.000 1.087 80 S HN 0.410 nan 8.310 nan 0.000 0.428 81 F N 2.164 122.098 119.950 -0.026 0.000 2.008 81 F HA -0.287 4.240 4.527 -0.000 0.000 0.297 81 F C 2.437 178.106 175.800 -0.219 0.000 1.156 81 F CA 1.711 59.449 58.000 -0.436 0.000 1.191 81 F CB -1.115 37.793 39.000 -0.153 0.000 0.955 81 F HN 0.219 nan 8.300 nan 0.000 0.497 82 A N -0.728 122.130 122.820 0.064 0.000 2.171 82 A HA -0.326 3.994 4.320 -0.000 0.000 0.223 82 A C 2.000 179.578 177.584 -0.010 0.000 1.166 82 A CA 2.355 54.413 52.037 0.035 0.000 0.668 82 A CB -0.823 18.273 19.000 0.159 0.000 0.807 82 A HN 0.764 nan 8.150 nan 0.000 0.475 83 Q N -2.548 117.249 119.800 -0.004 0.000 2.287 83 Q HA 0.040 4.380 4.340 -0.000 0.000 0.201 83 Q C 0.061 176.109 176.000 0.080 0.000 0.946 83 Q CA -0.186 55.646 55.803 0.048 0.000 0.868 83 Q CB -0.007 28.784 28.738 0.088 0.000 0.967 83 Q HN 0.609 nan 8.270 nan 0.000 0.516 84 Y N 3.611 123.838 120.300 -0.121 0.000 2.805 84 Y HA -0.212 4.338 4.550 -0.000 0.000 0.386 84 Y C 0.485 176.335 175.900 -0.084 0.000 1.313 84 Y CA 0.380 58.432 58.100 -0.080 0.000 1.683 84 Y CB -0.027 38.287 38.460 -0.244 0.000 1.168 84 Y HN -0.021 nan 8.280 nan 0.000 0.514 85 K N 3.619 124.049 120.400 0.050 0.000 2.589 85 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 85 K C 0.133 176.619 176.600 -0.191 0.000 1.029 85 K CA 0.385 56.636 56.287 -0.060 0.000 1.177 85 K CB 0.298 32.795 32.500 -0.005 0.000 0.902 85 K HN 0.549 nan 8.250 nan 0.000 0.501 86 D N 0.562 120.665 120.400 -0.495 0.000 2.369 86 D HA 0.140 4.780 4.640 -0.000 0.000 0.211 86 D C -0.058 175.918 176.300 -0.540 0.000 1.077 86 D CA 0.150 53.774 54.000 -0.626 0.000 0.842 86 D CB 0.360 40.474 40.800 -1.143 0.000 0.947 86 D HN 0.144 nan 8.370 nan 0.000 0.509 87 I N 0.729 121.031 120.570 -0.448 0.000 2.321 87 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 87 I C 0.692 176.726 176.117 -0.140 0.000 0.998 87 I CA -0.427 60.711 61.300 -0.269 0.000 1.227 87 I CB 1.834 39.664 38.000 -0.283 0.000 1.368 87 I HN -0.319 nan 8.210 nan 0.000 0.466 88 D N 5.168 125.524 120.400 -0.075 0.000 2.277 88 D HA 0.105 4.745 4.640 -0.000 0.000 0.209 88 D C 0.211 176.563 176.300 0.086 0.000 0.970 88 D CA 1.163 55.171 54.000 0.014 0.000 0.874 88 D CB 0.382 41.187 40.800 0.009 0.000 0.982 88 D HN 0.549 nan 8.370 nan 0.000 0.504 89 M N -0.576 119.036 119.600 0.020 0.000 2.284 89 M HA 0.449 4.929 4.480 -0.000 0.000 0.281 89 M C -1.876 174.406 176.300 -0.030 0.000 1.083 89 M CA -0.504 54.825 55.300 0.049 0.000 0.965 89 M CB 2.200 34.838 32.600 0.062 0.000 1.717 89 M HN -0.320 nan 8.290 nan 0.000 0.479 90 I N 3.290 123.851 120.570 -0.015 0.000 2.437 90 I HA 0.687 4.857 4.170 -0.000 0.000 0.298 90 I C -0.729 175.357 176.117 -0.052 0.000 0.984 90 I CA -1.049 60.241 61.300 -0.017 0.000 1.214 90 I CB 2.076 40.121 38.000 0.076 0.000 1.365 90 I HN 0.608 nan 8.210 nan 0.000 0.469 91 V N 6.819 126.613 119.914 -0.199 0.000 2.448 91 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 91 V C -0.254 175.806 176.094 -0.055 0.000 1.025 91 V CA -0.655 61.496 62.300 -0.249 0.000 0.859 91 V CB 1.851 33.224 31.823 -0.749 0.000 0.988 91 V HN 0.374 nan 8.190 nan 0.000 0.431 92 V N 4.500 124.454 119.914 0.067 0.000 2.257 92 V HA 0.395 4.515 4.120 -0.000 0.000 0.269 92 V C 0.239 176.424 176.094 0.152 0.000 1.040 92 V CA -0.077 62.272 62.300 0.082 0.000 0.813 92 V CB 1.384 33.219 31.823 0.019 0.000 1.065 92 V HN 0.874 nan 8.190 nan 0.000 0.457 93 S N 5.649 121.464 115.700 0.192 0.000 2.667 93 S HA 0.802 5.272 4.470 -0.000 0.000 0.304 93 S C -0.806 173.914 174.600 0.200 0.000 1.135 93 S CA -0.341 58.007 58.200 0.246 0.000 1.125 93 S CB 1.087 64.432 63.200 0.241 0.000 0.996 93 S HN 1.112 nan 8.310 nan 0.000 0.474 94 V N 1.302 121.333 119.914 0.194 0.000 3.225 94 V HA 0.590 4.710 4.120 -0.000 0.000 0.293 94 V C -0.800 175.257 176.094 -0.061 0.000 1.405 94 V CA -1.554 60.793 62.300 0.078 0.000 1.038 94 V CB 1.083 32.943 31.823 0.062 0.000 1.123 94 V HN 0.769 nan 8.190 nan 0.000 0.447 95 K N 1.448 121.757 120.400 -0.153 0.000 2.548 95 K HA 0.041 4.361 4.320 -0.000 0.000 0.277 95 K C 1.116 177.404 176.600 -0.521 0.000 1.001 95 K CA 0.719 56.802 56.287 -0.341 0.000 1.102 95 K CB 0.732 32.982 32.500 -0.415 0.000 0.848 95 K HN 0.673 nan 8.250 nan 0.000 0.487 96 V N 3.982 123.472 119.914 -0.708 0.000 2.867 96 V HA -0.149 3.971 4.120 -0.000 0.000 0.260 96 V C -1.195 174.715 176.094 -0.307 0.000 1.099 96 V CA 1.357 63.164 62.300 -0.822 0.000 1.122 96 V CB -1.031 30.480 31.823 -0.519 0.000 0.708 96 V HN 0.749 nan 8.190 nan 0.000 0.490 97 P HA -0.004 nan 4.420 nan 0.000 0.231 97 P C 1.294 178.537 177.300 -0.096 0.000 1.168 97 P CA 0.977 63.964 63.100 -0.188 0.000 0.779 97 P CB 0.204 31.737 31.700 -0.278 0.000 0.844 98 E N -2.416 117.722 120.200 -0.103 0.000 2.501 98 E HA 0.024 4.374 4.350 -0.000 0.000 0.201 98 E C 1.441 178.083 176.600 0.071 0.000 1.016 98 E CA -0.141 56.243 56.400 -0.026 0.000 0.920 98 E CB -0.150 29.514 29.700 -0.061 0.000 1.023 98 E HN 0.379 nan 8.360 nan 0.000 0.474 99 H N -1.072 117.964 119.070 -0.056 0.000 2.326 99 H HA -0.172 4.384 4.556 -0.000 0.000 0.301 99 H C 1.706 177.026 175.328 -0.013 0.000 1.081 99 H CA 1.320 57.337 56.048 -0.051 0.000 1.334 99 H CB 0.214 29.930 29.762 -0.077 0.000 1.385 99 H HN 0.242 nan 8.280 nan 0.000 0.504 100 Y N 1.994 122.313 120.300 0.032 0.000 2.070 100 Y HA -0.261 4.289 4.550 -0.000 0.000 0.280 100 Y C 2.468 178.357 175.900 -0.018 0.000 1.148 100 Y CA 1.541 59.629 58.100 -0.020 0.000 1.125 100 Y CB -0.231 38.213 38.460 -0.027 0.000 0.975 100 Y HN 0.101 nan 8.280 nan 0.000 0.492 101 E N 0.172 120.376 120.200 0.006 0.000 2.035 101 E HA -0.242 4.108 4.350 -0.000 0.000 0.204 101 E C 2.355 178.880 176.600 -0.126 0.000 1.025 101 E CA 1.736 58.086 56.400 -0.084 0.000 0.835 101 E CB -1.098 28.609 29.700 0.012 0.000 0.764 101 E HN 0.408 nan 8.360 nan 0.000 0.457 102 V N 1.278 121.142 119.914 -0.084 0.000 2.239 102 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 102 V C 2.651 178.686 176.094 -0.100 0.000 1.037 102 V CA 2.294 64.533 62.300 -0.102 0.000 1.012 102 V CB -1.134 30.635 31.823 -0.089 0.000 0.650 102 V HN 0.081 nan 8.190 nan 0.000 0.467 103 V N 0.120 119.974 119.914 -0.100 0.000 2.242 103 V HA -0.451 3.668 4.120 -0.000 0.000 0.257 103 V C 2.416 178.461 176.094 -0.081 0.000 1.073 103 V CA 2.862 65.116 62.300 -0.077 0.000 1.058 103 V CB -0.927 30.841 31.823 -0.092 0.000 0.664 103 V HN 0.640 nan 8.190 nan 0.000 0.451 104 K N 0.155 120.450 120.400 -0.175 0.000 2.000 104 K HA -0.300 4.020 4.320 -0.000 0.000 0.218 104 K C 2.000 178.531 176.600 -0.114 0.000 1.053 104 K CA 2.564 58.731 56.287 -0.200 0.000 0.946 104 K CB -0.495 31.759 32.500 -0.410 0.000 0.723 104 K HN 0.676 nan 8.250 nan 0.000 0.446 105 N N 0.346 119.006 118.700 -0.068 0.000 2.021 105 N HA -0.237 4.503 4.740 -0.000 0.000 0.198 105 N C 2.058 177.659 175.510 0.152 0.000 1.041 105 N CA 1.917 55.027 53.050 0.100 0.000 0.862 105 N CB -0.429 38.184 38.487 0.210 0.000 1.048 105 N HN 0.157 nan 8.380 nan 0.000 0.427 106 I N 1.437 122.065 120.570 0.097 0.000 2.181 106 I HA -0.322 3.847 4.170 -0.000 0.000 0.247 106 I C 2.231 178.378 176.117 0.051 0.000 1.081 106 I CA 1.327 62.686 61.300 0.099 0.000 1.340 106 I CB -0.303 37.736 38.000 0.065 0.000 1.036 106 I HN 0.189 nan 8.210 nan 0.000 0.417 107 L N -0.033 121.186 121.223 -0.006 0.000 2.027 107 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 107 L C 2.599 179.421 176.870 -0.081 0.000 1.074 107 L CA 1.656 56.473 54.840 -0.038 0.000 0.745 107 L CB -0.689 41.343 42.059 -0.045 0.000 0.898 107 L HN 0.364 nan 8.230 nan 0.000 0.433 108 E N -1.088 119.011 120.200 -0.168 0.000 2.274 108 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 108 E C 1.456 177.878 176.600 -0.297 0.000 0.996 108 E CA 1.120 57.358 56.400 -0.270 0.000 0.840 108 E CB -0.322 29.140 29.700 -0.397 0.000 0.772 108 E HN 0.619 nan 8.360 nan 0.000 0.491 109 H N 0.318 119.383 119.070 -0.007 0.000 2.539 109 H HA 0.160 4.716 4.556 -0.000 0.000 0.267 109 H C 0.693 176.024 175.328 0.005 0.000 0.982 109 H CA 0.756 56.808 56.048 0.006 0.000 1.146 109 H CB 0.609 30.383 29.762 0.021 0.000 1.382 109 H HN 0.188 nan 8.280 nan 0.000 0.577 110 S N -1.262 114.476 115.700 0.064 0.000 2.741 110 S HA 0.125 4.595 4.470 -0.000 0.000 0.247 110 S C 1.079 175.678 174.600 -0.001 0.000 1.050 110 S CA -0.411 57.806 58.200 0.029 0.000 1.025 110 S CB 0.463 63.669 63.200 0.010 0.000 0.897 110 S HN 0.123 nan 8.310 nan 0.000 0.508 111 S N 2.174 117.869 115.700 -0.009 0.000 2.453 111 S HA -0.136 4.333 4.470 -0.000 0.000 0.231 111 S C 1.927 176.520 174.600 -0.012 0.000 1.005 111 S CA 1.098 59.285 58.200 -0.022 0.000 0.949 111 S CB -0.237 62.944 63.200 -0.032 0.000 0.774 111 S HN 0.826 nan 8.310 nan 0.000 0.510 112 Q N 1.829 121.631 119.800 0.002 0.000 2.212 112 Q HA 0.146 4.486 4.340 -0.000 0.000 0.199 112 Q C 0.587 176.590 176.000 0.005 0.000 0.950 112 Q CA 0.553 56.361 55.803 0.008 0.000 0.863 112 Q CB -0.459 28.292 28.738 0.022 0.000 0.944 112 Q HN 0.323 nan 8.270 nan 0.000 0.465 113 N N 0.618 119.320 118.700 0.002 0.000 2.470 113 N HA 0.097 4.837 4.740 -0.000 0.000 0.268 113 N C -0.514 174.984 175.510 -0.021 0.000 1.136 113 N CA 0.039 53.084 53.050 -0.009 0.000 0.961 113 N CB 0.769 39.244 38.487 -0.020 0.000 1.067 113 N HN 0.325 nan 8.380 nan 0.000 0.468 114 L N 2.699 123.910 121.223 -0.020 0.000 2.858 114 L HA 0.306 4.646 4.340 -0.000 0.000 0.251 114 L C 0.816 177.672 176.870 -0.023 0.000 1.149 114 L CA -0.117 54.709 54.840 -0.023 0.000 0.955 114 L CB 0.113 42.162 42.059 -0.017 0.000 1.289 114 L HN 0.439 nan 8.230 nan 0.000 0.542 115 N N 0.424 119.109 118.700 -0.026 0.000 2.402 115 N HA 0.027 4.767 4.740 -0.000 0.000 0.174 115 N C 0.762 176.262 175.510 -0.016 0.000 1.027 115 N CA 0.078 53.119 53.050 -0.014 0.000 0.891 115 N CB -0.021 38.447 38.487 -0.031 0.000 1.016 115 N HN 0.156 nan 8.380 nan 0.000 0.439 116 L N 1.226 122.425 121.223 -0.039 0.000 2.660 116 L HA -0.022 4.318 4.340 -0.000 0.000 0.272 116 L C 0.851 177.692 176.870 -0.048 0.000 1.194 116 L CA 0.429 55.249 54.840 -0.034 0.000 0.945 116 L CB 0.502 42.532 42.059 -0.049 0.000 1.212 116 L HN -0.007 nan 8.230 nan 0.000 0.490 117 R N 2.997 123.471 120.500 -0.044 0.000 2.350 117 R HA 0.288 4.628 4.340 -0.000 0.000 0.199 117 R C -0.773 175.284 176.300 -0.404 0.000 0.876 117 R CA -0.023 55.910 56.100 -0.279 0.000 1.062 117 R CB 0.463 30.498 30.300 -0.441 0.000 1.263 117 R HN 0.651 nan 8.270 nan 0.000 0.641 118 Y N 0.045 120.306 120.300 -0.066 0.000 2.376 118 Y HA 0.499 5.049 4.550 -0.000 0.000 0.340 118 Y C -0.871 174.975 175.900 -0.090 0.000 0.965 118 Y CA -1.392 56.654 58.100 -0.091 0.000 1.078 118 Y CB 1.622 40.018 38.460 -0.105 0.000 1.193 118 Y HN -0.163 nan 8.280 nan 0.000 0.452 119 L N 4.333 125.576 121.223 0.034 0.000 2.353 119 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 119 L C -1.611 175.302 176.870 0.072 0.000 1.003 119 L CA -0.614 54.243 54.840 0.029 0.000 0.862 119 L CB 0.369 42.412 42.059 -0.026 0.000 1.221 119 L HN 0.675 nan 8.230 nan 0.000 0.430 120 Y N 4.312 124.593 120.300 -0.031 0.000 2.304 120 Y HA 0.656 5.205 4.550 -0.000 0.000 0.328 120 Y C -0.404 175.539 175.900 0.070 0.000 1.123 120 Y CA 0.058 58.153 58.100 -0.009 0.000 1.218 120 Y CB 1.116 39.496 38.460 -0.134 0.000 1.207 120 Y HN 0.389 nan 8.280 nan 0.000 0.495 121 V N 3.865 123.877 119.914 0.163 0.000 3.156 121 V HA 0.470 4.590 4.120 -0.000 0.000 0.310 121 V C -0.994 175.165 176.094 0.107 0.000 1.234 121 V CA -1.320 61.045 62.300 0.107 0.000 1.065 121 V CB 2.283 34.041 31.823 -0.107 0.000 1.088 121 V HN 0.694 nan 8.190 nan 0.000 0.451 122 E N -0.018 120.266 120.200 0.139 0.000 2.299 122 E HA 0.252 4.602 4.350 -0.000 0.000 0.265 122 E C -1.408 175.340 176.600 0.246 0.000 0.911 122 E CA -0.647 55.922 56.400 0.282 0.000 0.789 122 E CB 2.518 32.466 29.700 0.413 0.000 1.246 122 E HN 0.709 nan 8.360 nan 0.000 0.427 123 W N 1.675 123.041 121.300 0.111 0.000 2.251 123 W HA 0.280 4.940 4.660 -0.000 0.000 0.327 123 W C -0.583 176.025 176.519 0.148 0.000 1.361 123 W CA -0.361 57.004 57.345 0.034 0.000 1.234 123 W CB 0.631 29.969 29.460 -0.203 0.000 1.212 123 W HN 0.494 nan 8.180 nan 0.000 0.557 124 A N 6.575 128.911 122.820 -0.808 0.000 2.409 124 A HA 0.114 4.434 4.320 -0.000 0.000 0.262 124 A C 0.719 178.014 177.584 -0.481 0.000 1.113 124 A CA -0.467 50.671 52.037 -1.498 0.000 0.790 124 A CB 0.961 19.393 19.000 -0.947 0.000 1.046 124 A HN 0.929 nan 8.150 nan 0.000 0.496 125 L N 3.137 124.114 121.223 -0.411 0.000 2.011 125 L HA -0.107 4.233 4.340 -0.000 0.000 0.225 125 L C 1.183 177.903 176.870 -0.249 0.000 1.084 125 L CA 2.868 57.491 54.840 -0.362 0.000 0.791 125 L CB -0.253 41.498 42.059 -0.513 0.000 0.898 125 L HN 0.865 nan 8.230 nan 0.000 0.440 126 A N -3.033 119.693 122.820 -0.157 0.000 2.483 126 A HA 0.738 5.058 4.320 -0.000 0.000 0.286 126 A C 0.649 178.275 177.584 0.069 0.000 1.207 126 A CA -0.130 51.904 52.037 -0.005 0.000 0.764 126 A CB 0.741 19.679 19.000 -0.104 0.000 1.341 126 A HN 0.301 nan 8.150 nan 0.000 0.428 127 A N -0.502 122.335 122.820 0.029 0.000 2.132 127 A HA 0.460 4.780 4.320 -0.000 0.000 0.213 127 A C 1.098 178.664 177.584 -0.031 0.000 1.154 127 A CA 1.440 53.455 52.037 -0.035 0.000 0.753 127 A CB -0.474 18.476 19.000 -0.083 0.000 0.826 127 A HN 1.910 nan 8.150 nan 0.000 0.469 128 S N -2.143 113.559 115.700 0.004 0.000 2.569 128 S HA 0.453 4.923 4.470 -0.000 0.000 0.280 128 S C 0.737 175.385 174.600 0.080 0.000 1.111 128 S CA 0.066 58.251 58.200 -0.024 0.000 0.887 128 S CB 1.337 64.475 63.200 -0.105 0.000 1.095 128 S HN 0.734 nan 8.310 nan 0.000 0.476 129 V N 2.182 122.177 119.914 0.135 0.000 2.214 129 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 129 V C 2.487 178.592 176.094 0.019 0.000 1.051 129 V CA 2.543 64.957 62.300 0.190 0.000 1.003 129 V CB -1.043 30.878 31.823 0.162 0.000 0.635 129 V HN 1.014 nan 8.190 nan 0.000 0.447 130 Q N -0.534 119.260 119.800 -0.010 0.000 2.047 130 Q HA -0.318 4.022 4.340 -0.000 0.000 0.211 130 Q C 2.318 178.278 176.000 -0.066 0.000 1.005 130 Q CA 2.786 58.566 55.803 -0.038 0.000 0.866 130 Q CB -0.807 27.893 28.738 -0.062 0.000 0.938 130 Q HN 0.767 nan 8.270 nan 0.000 0.414 131 Q N -0.716 118.998 119.800 -0.143 0.000 1.991 131 Q HA -0.278 4.062 4.340 -0.000 0.000 0.213 131 Q C 1.966 177.971 176.000 0.008 0.000 1.022 131 Q CA 2.286 57.970 55.803 -0.199 0.000 0.877 131 Q CB -0.367 28.255 28.738 -0.192 0.000 0.970 131 Q HN 0.469 nan 8.270 nan 0.000 0.414 132 A N 0.569 123.336 122.820 -0.087 0.000 1.873 132 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 132 A C 1.917 179.466 177.584 -0.059 0.000 1.193 132 A CA 2.077 53.992 52.037 -0.204 0.000 0.629 132 A CB -0.803 17.790 19.000 -0.679 0.000 0.826 132 A HN 0.465 nan 8.150 nan 0.000 0.447 133 E N -0.271 119.919 120.200 -0.017 0.000 2.086 133 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 133 E C 1.996 178.658 176.600 0.103 0.000 1.012 133 E CA 1.921 58.366 56.400 0.075 0.000 0.812 133 E CB -0.230 29.499 29.700 0.048 0.000 0.743 133 E HN 0.761 nan 8.360 nan 0.000 0.453 134 E N -0.105 120.145 120.200 0.083 0.000 2.017 134 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 134 E C 2.198 178.869 176.600 0.119 0.000 0.997 134 E CA 1.437 57.898 56.400 0.101 0.000 0.804 134 E CB -0.289 29.507 29.700 0.161 0.000 0.757 134 E HN 0.302 nan 8.360 nan 0.000 0.448 135 L N 0.374 121.682 121.223 0.142 0.000 2.103 135 L HA -0.252 4.087 4.340 -0.000 0.000 0.215 135 L C 2.720 179.735 176.870 0.242 0.000 1.080 135 L CA 1.544 56.460 54.840 0.127 0.000 0.764 135 L CB -0.845 41.250 42.059 0.059 0.000 0.890 135 L HN 0.349 nan 8.230 nan 0.000 0.435 136 Y N 1.500 121.836 120.300 0.060 0.000 2.114 136 Y HA -0.223 4.326 4.550 -0.000 0.000 0.284 136 Y C 2.934 178.865 175.900 0.053 0.000 1.119 136 Y CA 1.035 59.193 58.100 0.098 0.000 1.108 136 Y CB -0.886 37.605 38.460 0.052 0.000 0.995 136 Y HN 0.224 nan 8.280 nan 0.000 0.491 137 S N 0.901 116.517 115.700 -0.139 0.000 2.409 137 S HA -0.289 4.181 4.470 -0.000 0.000 0.237 137 S C 2.150 176.658 174.600 -0.154 0.000 1.060 137 S CA 1.923 59.969 58.200 -0.256 0.000 1.052 137 S CB -1.000 62.130 63.200 -0.116 0.000 0.871 137 S HN 0.524 nan 8.310 nan 0.000 0.465 138 I N 2.490 123.037 120.570 -0.039 0.000 2.141 138 I HA -0.182 3.988 4.170 -0.000 0.000 0.236 138 I C 2.993 179.104 176.117 -0.009 0.000 1.071 138 I CA 1.506 62.794 61.300 -0.020 0.000 1.345 138 I CB -1.329 36.678 38.000 0.012 0.000 1.066 138 I HN 0.500 nan 8.210 nan 0.000 0.406 139 S N 0.929 116.672 115.700 0.072 0.000 2.408 139 S HA -0.397 4.073 4.470 -0.000 0.000 0.241 139 S C 1.885 176.481 174.600 -0.007 0.000 1.080 139 S CA 2.031 60.260 58.200 0.047 0.000 1.109 139 S CB -1.069 62.235 63.200 0.172 0.000 0.966 139 S HN 0.460 nan 8.310 nan 0.000 0.449 140 Q N 0.774 120.557 119.800 -0.029 0.000 2.103 140 Q HA -0.264 4.076 4.340 -0.000 0.000 0.213 140 Q C 2.533 178.496 176.000 -0.063 0.000 1.008 140 Q CA 2.226 57.980 55.803 -0.082 0.000 0.879 140 Q CB -0.344 28.257 28.738 -0.227 0.000 0.946 140 Q HN 0.705 nan 8.270 nan 0.000 0.413 141 Q N 0.196 119.957 119.800 -0.065 0.000 2.234 141 Q HA -0.117 4.222 4.340 -0.000 0.000 0.206 141 Q C 0.331 176.303 176.000 -0.047 0.000 0.980 141 Q CA 0.937 56.708 55.803 -0.053 0.000 0.869 141 Q CB -0.251 28.456 28.738 -0.052 0.000 0.912 141 Q HN 0.218 nan 8.270 nan 0.000 0.436 142 R N 1.468 121.938 120.500 -0.051 0.000 2.878 142 R HA 0.281 4.621 4.340 -0.000 0.000 0.239 142 R C 1.062 177.332 176.300 -0.050 0.000 1.515 142 R CA 0.402 56.469 56.100 -0.055 0.000 1.210 142 R CB -0.332 29.925 30.300 -0.071 0.000 1.209 142 R HN 0.212 nan 8.270 nan 0.000 0.610 143 A N 2.897 125.694 122.820 -0.038 0.000 1.927 143 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 143 A C 1.481 179.047 177.584 -0.031 0.000 1.185 143 A CA 1.703 53.724 52.037 -0.027 0.000 0.639 143 A CB -0.162 18.825 19.000 -0.022 0.000 0.820 143 A HN 0.532 nan 8.150 nan 0.000 0.451 144 N N -1.387 117.286 118.700 -0.045 0.000 2.313 144 N HA 0.268 5.008 4.740 -0.000 0.000 0.207 144 N C -0.732 174.715 175.510 -0.106 0.000 1.141 144 N CA -0.011 53.002 53.050 -0.061 0.000 0.830 144 N CB 0.220 38.673 38.487 -0.057 0.000 1.008 144 N HN 0.344 nan 8.380 nan 0.000 0.481 145 L N 0.856 122.016 121.223 -0.106 0.000 2.325 145 L HA 0.435 4.775 4.340 -0.000 0.000 0.281 145 L C -0.744 176.031 176.870 -0.158 0.000 1.004 145 L CA -0.752 53.996 54.840 -0.154 0.000 0.823 145 L CB 1.502 43.479 42.059 -0.136 0.000 1.236 145 L HN -0.079 nan 8.230 nan 0.000 0.415 146 Q N 2.043 121.729 119.800 -0.191 0.000 2.261 146 Q HA 0.603 4.943 4.340 -0.000 0.000 0.252 146 Q C -0.685 175.179 176.000 -0.226 0.000 0.915 146 Q CA -0.106 55.620 55.803 -0.128 0.000 0.915 146 Q CB 1.265 29.992 28.738 -0.018 0.000 1.204 146 Q HN 0.741 nan 8.270 nan 0.000 0.421 147 T N 0.944 115.283 114.554 -0.358 0.000 2.888 147 T HA 0.814 5.164 4.350 -0.000 0.000 0.284 147 T C -0.226 174.254 174.700 -0.366 0.000 1.017 147 T CA -0.759 60.875 62.100 -0.777 0.000 1.022 147 T CB 0.770 68.575 68.868 -1.771 0.000 1.013 147 T HN 0.475 nan 8.240 nan 0.000 0.465 148 I N 2.246 122.720 120.570 -0.160 0.000 2.529 148 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 148 I C -1.029 175.001 176.117 -0.145 0.000 1.088 148 I CA -0.924 60.280 61.300 -0.159 0.000 1.062 148 I CB 1.763 39.452 38.000 -0.519 0.000 1.218 148 I HN 0.549 nan 8.210 nan 0.000 0.442 149 I N 5.832 126.388 120.570 -0.024 0.000 2.395 149 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 149 I C 0.260 176.290 176.117 -0.145 0.000 1.023 149 I CA -0.192 61.070 61.300 -0.064 0.000 1.350 149 I CB 1.179 39.196 38.000 0.028 0.000 1.409 149 I HN 0.753 nan 8.210 nan 0.000 0.507 150 C N 8.596 127.851 119.300 -0.075 0.000 2.756 150 C HA 0.335 4.795 4.460 -0.000 0.000 0.504 150 C C 0.292 175.385 174.990 0.172 0.000 1.028 150 C CA -0.584 58.478 59.018 0.074 0.000 1.167 150 C CB -2.346 25.604 27.740 0.350 0.000 1.444 150 C HN 0.594 nan 8.230 nan 0.000 0.577 151 L N 5.661 126.906 121.223 0.036 0.000 2.475 151 L HA 0.223 4.563 4.340 -0.000 0.000 0.253 151 L C 2.023 178.925 176.870 0.054 0.000 1.137 151 L CA 0.372 55.190 54.840 -0.036 0.000 1.058 151 L CB 0.566 42.484 42.059 -0.234 0.000 1.382 151 L HN 0.631 nan 8.230 nan 0.000 0.416 152 Q N 0.225 120.144 119.800 0.198 0.000 2.439 152 Q HA -0.092 4.248 4.340 -0.000 0.000 0.211 152 Q C 1.595 177.700 176.000 0.175 0.000 0.978 152 Q CA 1.063 56.986 55.803 0.200 0.000 0.897 152 Q CB -0.344 28.553 28.738 0.264 0.000 0.956 152 Q HN 0.607 nan 8.270 nan 0.000 0.483 153 G N 2.812 111.720 108.800 0.180 0.000 2.679 153 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.217 153 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.217 153 G C 1.451 176.395 174.900 0.073 0.000 1.267 153 G CA 1.647 46.839 45.100 0.153 0.000 0.799 153 G HN 0.493 nan 8.290 nan 0.000 0.606 154 R N 0.184 120.631 120.500 -0.087 0.000 2.234 154 R HA -0.184 4.156 4.340 -0.000 0.000 0.262 154 R C 1.925 178.214 176.300 -0.019 0.000 1.150 154 R CA 1.736 57.696 56.100 -0.233 0.000 0.981 154 R CB -0.372 29.526 30.300 -0.670 0.000 0.899 154 R HN 0.250 nan 8.270 nan 0.000 0.458 155 K N 1.028 121.465 120.400 0.061 0.000 2.437 155 K HA 0.105 4.424 4.320 -0.000 0.000 0.198 155 K C 0.399 177.093 176.600 0.157 0.000 1.024 155 K CA 0.042 56.402 56.287 0.122 0.000 1.148 155 K CB 0.694 33.279 32.500 0.142 0.000 0.860 155 K HN 0.028 nan 8.250 nan 0.000 0.515 156 S N 2.069 117.877 115.700 0.179 0.000 2.505 156 S HA 0.127 4.597 4.470 -0.000 0.000 0.276 156 S C -1.727 172.908 174.600 0.058 0.000 1.274 156 S CA -1.434 56.892 58.200 0.210 0.000 1.053 156 S CB 1.053 64.453 63.200 0.332 0.000 0.919 156 S HN -0.083 nan 8.310 nan 0.000 0.490 157 P HA -0.180 nan 4.420 nan 0.000 0.217 157 P C 0.572 177.762 177.300 -0.182 0.000 1.158 157 P CA 1.723 64.666 63.100 -0.262 0.000 0.887 157 P CB -0.132 31.248 31.700 -0.533 0.000 0.792 158 Y N -1.265 119.227 120.300 0.320 0.000 2.207 158 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 158 Y C 2.289 178.295 175.900 0.177 0.000 1.156 158 Y CA 0.564 58.853 58.100 0.314 0.000 1.182 158 Y CB -1.279 37.337 38.460 0.259 0.000 0.979 158 Y HN -0.062 nan 8.280 nan 0.000 0.521 159 I N -0.633 120.083 120.570 0.243 0.000 2.130 159 I HA -0.205 3.965 4.170 -0.000 0.000 0.234 159 I C 2.440 178.624 176.117 0.111 0.000 1.067 159 I CA 0.742 62.155 61.300 0.189 0.000 1.339 159 I CB -1.652 36.475 38.000 0.212 0.000 1.073 159 I HN 0.054 nan 8.210 nan 0.000 0.405 160 V N 1.500 121.478 119.914 0.107 0.000 2.242 160 V HA -0.380 3.740 4.120 -0.000 0.000 0.257 160 V C 2.784 178.895 176.094 0.028 0.000 1.073 160 V CA 2.746 65.100 62.300 0.089 0.000 1.058 160 V CB -1.041 30.843 31.823 0.103 0.000 0.664 160 V HN 0.387 nan 8.190 nan 0.000 0.451 161 R N 0.409 120.855 120.500 -0.088 0.000 2.120 161 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 161 R C 2.079 178.301 176.300 -0.129 0.000 1.123 161 R CA 1.778 57.747 56.100 -0.219 0.000 0.975 161 R CB -0.787 29.170 30.300 -0.571 0.000 0.866 161 R HN 0.546 nan 8.270 nan 0.000 0.446 162 A N 0.668 123.470 122.820 -0.030 0.000 1.832 162 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 162 A C 2.062 179.615 177.584 -0.051 0.000 1.200 162 A CA 1.638 53.670 52.037 -0.008 0.000 0.610 162 A CB -0.713 18.319 19.000 0.053 0.000 0.842 162 A HN 0.394 nan 8.150 nan 0.000 0.444 163 K N -0.201 120.166 120.400 -0.055 0.000 2.097 163 K HA -0.279 4.041 4.320 -0.000 0.000 0.214 163 K C 1.920 178.530 176.600 0.017 0.000 1.052 163 K CA 2.258 58.476 56.287 -0.115 0.000 0.932 163 K CB -0.229 32.108 32.500 -0.273 0.000 0.716 163 K HN 0.697 nan 8.250 nan 0.000 0.455 164 E N 0.328 120.584 120.200 0.093 0.000 2.152 164 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 164 E C 2.167 178.721 176.600 -0.076 0.000 0.983 164 E CA 0.709 57.151 56.400 0.070 0.000 0.818 164 E CB -0.021 29.669 29.700 -0.018 0.000 0.758 164 E HN 0.295 nan 8.360 nan 0.000 0.467 165 L N 0.655 121.793 121.223 -0.143 0.000 1.970 165 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 165 L C 2.464 179.221 176.870 -0.189 0.000 1.071 165 L CA 1.217 55.906 54.840 -0.252 0.000 0.751 165 L CB -0.439 41.413 42.059 -0.345 0.000 0.889 165 L HN 0.152 nan 8.230 nan 0.000 0.432 166 I N -0.132 120.362 120.570 -0.126 0.000 2.052 166 I HA -0.394 3.776 4.170 -0.000 0.000 0.235 166 I C 2.796 178.861 176.117 -0.086 0.000 1.046 166 I CA 1.922 63.166 61.300 -0.093 0.000 1.308 166 I CB -0.501 37.444 38.000 -0.091 0.000 1.031 166 I HN 0.392 nan 8.210 nan 0.000 0.395 167 S N 0.416 116.074 115.700 -0.070 0.000 2.406 167 S HA -0.339 4.131 4.470 -0.000 0.000 0.242 167 S C 1.457 176.022 174.600 -0.058 0.000 1.079 167 S CA 1.861 60.033 58.200 -0.048 0.000 1.133 167 S CB -1.100 62.116 63.200 0.028 0.000 1.005 167 S HN 0.531 nan 8.310 nan 0.000 0.443 168 E N 2.017 122.174 120.200 -0.071 0.000 2.705 168 E HA 0.365 4.714 4.350 -0.000 0.000 0.272 168 E C 0.947 177.497 176.600 -0.084 0.000 1.528 168 E CA 0.124 56.474 56.400 -0.083 0.000 1.750 168 E CB -1.018 28.618 29.700 -0.106 0.000 1.439 168 E HN 0.692 nan 8.360 nan 0.000 0.449 169 G N 0.467 109.224 108.800 -0.071 0.000 2.458 169 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.300 169 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.300 169 G C 0.918 175.783 174.900 -0.058 0.000 0.870 169 G CA 0.425 45.489 45.100 -0.060 0.000 0.987 169 G HN 0.537 nan 8.290 nan 0.000 0.503 170 C N -0.904 118.344 119.300 -0.086 0.000 2.481 170 C HA 0.218 4.678 4.460 -0.000 0.000 0.275 170 C C 2.115 177.123 174.990 0.029 0.000 1.419 170 C CA 0.918 59.884 59.018 -0.087 0.000 1.773 170 C CB -0.792 26.780 27.740 -0.279 0.000 1.862 170 C HN 0.844 nan 8.230 nan 0.000 0.530 171 I N -2.136 118.451 120.570 0.027 0.000 3.817 171 I HA 0.538 4.708 4.170 -0.000 0.000 0.325 171 I C 0.798 176.915 176.117 -0.000 0.000 1.550 171 I CA 0.309 61.653 61.300 0.073 0.000 1.100 171 I CB -0.535 37.546 38.000 0.135 0.000 1.216 171 I HN 0.190 nan 8.210 nan 0.000 0.481 172 G N 1.382 110.169 108.800 -0.021 0.000 2.645 172 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.239 172 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.239 172 G C -0.847 174.025 174.900 -0.047 0.000 1.331 172 G CA -0.067 45.011 45.100 -0.038 0.000 0.890 172 G HN 0.405 nan 8.290 nan 0.000 0.572 173 D N 0.181 120.549 120.400 -0.053 0.000 2.329 173 D HA 0.496 5.136 4.640 -0.000 0.000 0.246 173 D C 1.197 177.459 176.300 -0.063 0.000 1.111 173 D CA -0.026 53.940 54.000 -0.057 0.000 0.941 173 D CB 0.767 41.537 40.800 -0.050 0.000 1.169 173 D HN 0.488 nan 8.370 nan 0.000 0.441 174 I N 1.376 121.910 120.570 -0.060 0.000 2.612 174 I HA 0.106 4.276 4.170 -0.000 0.000 0.295 174 I C 1.475 177.565 176.117 -0.045 0.000 1.011 174 I CA -0.383 60.887 61.300 -0.051 0.000 1.326 174 I CB 1.069 39.043 38.000 -0.044 0.000 1.427 174 I HN 0.383 nan 8.210 nan 0.000 0.537 175 N N 2.101 120.780 118.700 -0.035 0.000 2.804 175 N HA 0.004 4.744 4.740 -0.000 0.000 0.233 175 N C 0.283 175.823 175.510 0.050 0.000 1.020 175 N CA 0.212 53.256 53.050 -0.010 0.000 1.164 175 N CB 1.076 39.534 38.487 -0.049 0.000 1.571 175 N HN 0.615 nan 8.380 nan 0.000 0.551 176 S N 0.012 115.780 115.700 0.114 0.000 2.600 176 S HA 0.673 5.143 4.470 -0.000 0.000 0.300 176 S C -0.918 173.754 174.600 0.120 0.000 1.087 176 S CA -0.747 57.522 58.200 0.115 0.000 0.965 176 S CB 1.107 64.381 63.200 0.125 0.000 1.089 176 S HN 0.216 nan 8.310 nan 0.000 0.496 177 I N 1.972 122.604 120.570 0.103 0.000 2.646 177 I HA 0.541 4.711 4.170 -0.000 0.000 0.299 177 I C -0.723 175.460 176.117 0.111 0.000 1.036 177 I CA -0.605 60.760 61.300 0.108 0.000 1.074 177 I CB 2.240 40.305 38.000 0.109 0.000 1.258 177 I HN 0.685 nan 8.210 nan 0.000 0.430 178 E N 5.983 126.246 120.200 0.105 0.000 2.291 178 E HA 0.578 4.928 4.350 -0.000 0.000 0.276 178 E C -1.441 175.215 176.600 0.092 0.000 0.896 178 E CA -0.507 55.948 56.400 0.093 0.000 0.774 178 E CB 3.284 33.019 29.700 0.058 0.000 1.227 178 E HN 0.388 nan 8.360 nan 0.000 0.413 179 I N 1.018 121.651 120.570 0.106 0.000 2.730 179 I HA 0.448 4.618 4.170 -0.000 0.000 0.298 179 I C -0.436 175.693 176.117 0.019 0.000 1.089 179 I CA -0.698 60.653 61.300 0.086 0.000 1.041 179 I CB 2.327 40.427 38.000 0.168 0.000 1.235 179 I HN 0.286 nan 8.210 nan 0.000 0.423 180 S N 1.699 117.352 115.700 -0.078 0.000 2.540 180 S HA 0.898 5.368 4.470 -0.000 0.000 0.275 180 S C -0.692 173.619 174.600 -0.481 0.000 1.123 180 S CA -0.472 57.600 58.200 -0.213 0.000 0.907 180 S CB 1.951 65.073 63.200 -0.130 0.000 1.081 180 S HN 0.914 nan 8.310 nan 0.000 0.476 181 G N 2.096 110.369 108.800 -0.878 0.000 2.682 181 G HA2 0.628 4.588 3.960 -0.000 0.000 0.290 181 G HA3 0.628 4.588 3.960 -0.000 0.000 0.290 181 G C -1.989 172.438 174.900 -0.788 0.000 1.425 181 G CA -0.647 43.656 45.100 -1.327 0.000 0.807 181 G HN 0.580 nan 8.290 nan 0.000 0.482 182 N N -1.561 116.865 118.700 -0.456 0.000 2.310 182 N HA 0.514 5.254 4.740 -0.000 0.000 0.292 182 N C 0.950 176.367 175.510 -0.154 0.000 1.049 182 N CA 0.192 53.130 53.050 -0.186 0.000 0.849 182 N CB 2.241 40.608 38.487 -0.200 0.000 1.532 182 N HN 0.600 nan 8.380 nan 0.000 0.479 183 G N 0.592 109.354 108.800 -0.063 0.000 2.421 183 G HA2 0.281 4.241 3.960 -0.000 0.000 0.217 183 G HA3 0.281 4.241 3.960 -0.000 0.000 0.217 183 G C 0.962 175.550 174.900 -0.521 0.000 1.143 183 G CA 0.866 45.857 45.100 -0.181 0.000 0.784 183 G HN 0.941 nan 8.290 nan 0.000 0.541 184 G N -0.377 108.221 108.800 -0.337 0.000 3.642 184 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.205 184 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.205 184 G C 1.012 175.807 174.900 -0.175 0.000 1.526 184 G CA 0.426 45.367 45.100 -0.265 0.000 1.097 184 G HN 0.587 nan 8.290 nan 0.000 0.596 185 W N 0.917 122.186 121.300 -0.053 0.000 3.194 185 W HA 0.680 5.340 4.660 -0.000 0.000 0.408 185 W C 0.115 176.381 176.519 -0.421 0.000 1.072 185 W CA -0.605 56.613 57.345 -0.212 0.000 1.953 185 W CB -0.803 28.533 29.460 -0.207 0.000 1.091 185 W HN 0.377 nan 8.180 nan 0.000 0.699 186 Y N 0.925 121.313 120.300 0.146 0.000 2.751 186 Y HA 0.432 4.982 4.550 -0.000 0.000 0.289 186 Y C 1.609 177.545 175.900 0.060 0.000 1.110 186 Y CA -0.356 57.819 58.100 0.126 0.000 1.251 186 Y CB 0.052 38.522 38.460 0.018 0.000 1.178 186 Y HN -0.131 nan 8.280 nan 0.000 0.540 187 G N -0.855 108.026 108.800 0.134 0.000 2.783 187 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.182 187 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.182 187 G C -0.189 174.733 174.900 0.037 0.000 1.516 187 G CA -0.142 45.034 45.100 0.126 0.000 1.079 187 G HN 0.334 nan 8.290 nan 0.000 0.573 188 Y N 0.591 120.980 120.300 0.147 0.000 2.485 188 Y HA 0.317 4.867 4.550 -0.000 0.000 0.260 188 Y C 0.312 176.346 175.900 0.224 0.000 1.173 188 Y CA 0.050 58.254 58.100 0.174 0.000 1.252 188 Y CB 0.504 39.076 38.460 0.186 0.000 1.123 188 Y HN 0.320 nan 8.280 nan 0.000 0.524 189 E N 0.216 120.578 120.200 0.271 0.000 2.335 189 E HA 0.360 4.710 4.350 -0.000 0.000 0.280 189 E C -1.132 175.565 176.600 0.162 0.000 0.918 189 E CA -0.976 55.566 56.400 0.237 0.000 0.765 189 E CB 2.613 32.447 29.700 0.223 0.000 1.218 189 E HN 0.044 nan 8.360 nan 0.000 0.425 190 R N 2.519 123.081 120.500 0.103 0.000 2.854 190 R HA 0.647 4.987 4.340 -0.000 0.000 0.271 190 R C -2.901 173.409 176.300 0.017 0.000 0.996 190 R CA -1.837 54.287 56.100 0.041 0.000 0.961 190 R CB 1.886 32.097 30.300 -0.148 0.000 1.182 190 R HN 0.220 nan 8.270 nan 0.000 0.479 191 P HA 0.254 nan 4.420 nan 0.000 0.289 191 P C 0.360 177.624 177.300 -0.060 0.000 1.293 191 P CA -0.808 62.282 63.100 -0.016 0.000 0.897 191 P CB 1.084 32.777 31.700 -0.013 0.000 1.166 192 M N 1.004 120.580 119.600 -0.040 0.000 2.106 192 M HA -0.163 4.317 4.480 -0.000 0.000 0.259 192 M C 1.560 177.823 176.300 -0.061 0.000 1.068 192 M CA 2.207 57.480 55.300 -0.046 0.000 1.100 192 M CB -0.900 31.685 32.600 -0.025 0.000 1.351 192 M HN 0.389 nan 8.290 nan 0.000 0.404 193 R N -0.614 119.847 120.500 -0.064 0.000 2.119 193 R HA 0.072 4.412 4.340 -0.000 0.000 0.222 193 R C 0.790 177.024 176.300 -0.109 0.000 1.088 193 R CA 0.079 56.135 56.100 -0.074 0.000 0.984 193 R CB -0.333 29.931 30.300 -0.059 0.000 0.884 193 R HN 0.177 nan 8.270 nan 0.000 0.447 194 S N 2.338 117.949 115.700 -0.149 0.000 2.931 194 S HA -0.014 4.456 4.470 -0.000 0.000 0.342 194 S C -2.262 172.267 174.600 -0.118 0.000 1.220 194 S CA -0.487 57.599 58.200 -0.191 0.000 1.045 194 S CB 0.286 63.388 63.200 -0.163 0.000 0.758 194 S HN -0.014 nan 8.310 nan 0.000 0.508 195 P HA 0.113 nan 4.420 nan 0.000 0.267 195 P C 0.397 177.673 177.300 -0.040 0.000 1.209 195 P CA -0.217 62.779 63.100 -0.173 0.000 0.763 195 P CB 0.584 31.995 31.700 -0.482 0.000 0.816 196 E N 3.037 123.274 120.200 0.062 0.000 2.130 196 E HA -0.297 4.053 4.350 -0.000 0.000 0.196 196 E C 1.635 178.375 176.600 0.234 0.000 0.998 196 E CA 1.737 58.229 56.400 0.154 0.000 0.806 196 E CB -1.457 28.297 29.700 0.090 0.000 0.738 196 E HN 0.659 nan 8.360 nan 0.000 0.459 197 Y N 1.150 121.518 120.300 0.113 0.000 2.256 197 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 197 Y C 1.800 177.717 175.900 0.029 0.000 1.155 197 Y CA 1.032 59.164 58.100 0.053 0.000 1.203 197 Y CB -0.618 37.837 38.460 -0.007 0.000 0.980 197 Y HN -0.015 nan 8.280 nan 0.000 0.530 198 L N -0.859 119.969 121.223 -0.659 0.000 2.191 198 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 198 L C 1.639 178.267 176.870 -0.404 0.000 1.103 198 L CA 1.585 56.039 54.840 -0.642 0.000 0.769 198 L CB -0.694 40.739 42.059 -1.043 0.000 0.908 198 L HN 0.324 nan 8.230 nan 0.000 0.438 199 Y N -1.335 119.034 120.300 0.115 0.000 2.497 199 Y HA 0.061 4.611 4.550 -0.000 0.000 0.265 199 Y C 0.941 176.917 175.900 0.126 0.000 1.111 199 Y CA -1.060 57.159 58.100 0.198 0.000 1.288 199 Y CB -0.218 38.316 38.460 0.123 0.000 1.082 199 Y HN 0.085 nan 8.280 nan 0.000 0.536 200 D N 1.631 122.163 120.400 0.221 0.000 2.344 200 D HA -0.027 4.613 4.640 -0.000 0.000 0.253 200 D C 1.365 177.729 176.300 0.106 0.000 1.255 200 D CA 0.059 54.151 54.000 0.153 0.000 0.894 200 D CB 0.368 41.256 40.800 0.147 0.000 1.067 200 D HN 0.358 nan 8.370 nan 0.000 0.492 201 I N 3.222 123.838 120.570 0.078 0.000 2.130 201 I HA -0.395 3.775 4.170 -0.000 0.000 0.241 201 I C 1.432 177.554 176.117 0.009 0.000 1.023 201 I CA 1.784 63.108 61.300 0.039 0.000 1.293 201 I CB 0.187 38.204 38.000 0.030 0.000 1.001 201 I HN 0.507 nan 8.210 nan 0.000 0.407 202 E N 0.390 120.593 120.200 0.005 0.000 2.418 202 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 202 E C 2.075 178.659 176.600 -0.027 0.000 1.026 202 E CA 0.964 57.349 56.400 -0.025 0.000 0.862 202 E CB -0.061 29.624 29.700 -0.025 0.000 0.799 202 E HN 0.721 nan 8.360 nan 0.000 0.518 203 S N 0.004 115.713 115.700 0.015 0.000 2.390 203 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 203 S C 1.974 176.560 174.600 -0.023 0.000 1.063 203 S CA 1.217 59.438 58.200 0.034 0.000 1.108 203 S CB -0.913 62.385 63.200 0.163 0.000 0.975 203 S HN 0.461 nan 8.310 nan 0.000 0.442 204 G N -0.513 108.262 108.800 -0.041 0.000 2.144 204 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 204 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 204 G C -0.132 174.730 174.900 -0.063 0.000 0.988 204 G CA -0.119 44.923 45.100 -0.097 0.000 0.659 204 G HN 1.046 nan 8.290 nan 0.000 0.522 205 V N 1.514 121.433 119.914 0.009 0.000 2.483 205 V HA 0.779 4.899 4.120 -0.000 0.000 0.297 205 V C -0.046 176.070 176.094 0.036 0.000 1.027 205 V CA -0.005 62.330 62.300 0.057 0.000 0.855 205 V CB 1.657 33.579 31.823 0.164 0.000 0.995 205 V HN 0.985 nan 8.190 nan 0.000 0.424 206 N N 3.504 122.203 118.700 -0.002 0.000 3.373 206 N HA 0.268 5.008 4.740 -0.000 0.000 0.275 206 N C -0.079 175.300 175.510 -0.219 0.000 1.489 206 N CA -0.882 52.035 53.050 -0.222 0.000 0.872 206 N CB 0.638 39.012 38.487 -0.188 0.000 1.555 206 N HN 0.177 nan 8.380 nan 0.000 0.500 207 L N 0.493 121.449 121.223 -0.445 0.000 1.990 207 L HA 0.091 4.431 4.340 -0.000 0.000 0.213 207 L C 1.671 178.398 176.870 -0.238 0.000 1.072 207 L CA 1.646 56.290 54.840 -0.326 0.000 0.755 207 L CB -1.119 40.706 42.059 -0.390 0.000 0.889 207 L HN 0.726 nan 8.230 nan 0.000 0.432 208 I N -1.128 119.299 120.570 -0.237 0.000 2.071 208 I HA -0.432 3.738 4.170 -0.000 0.000 0.214 208 I C 2.657 178.838 176.117 0.107 0.000 1.020 208 I CA 1.918 63.134 61.300 -0.140 0.000 1.334 208 I CB -1.136 36.726 38.000 -0.229 0.000 1.073 208 I HN 0.498 nan 8.210 nan 0.000 0.388 209 S N 0.998 116.800 115.700 0.170 0.000 2.513 209 S HA -0.443 4.027 4.470 -0.000 0.000 0.311 209 S C 1.865 176.653 174.600 0.315 0.000 1.227 209 S CA 2.775 61.086 58.200 0.184 0.000 1.234 209 S CB -1.156 62.069 63.200 0.041 0.000 1.244 209 S HN 0.691 nan 8.310 nan 0.000 0.445 210 N N -0.078 118.774 118.700 0.255 0.000 2.349 210 N HA 0.040 4.780 4.740 -0.000 0.000 0.202 210 N C 1.988 177.798 175.510 0.501 0.000 1.041 210 N CA 1.332 54.661 53.050 0.465 0.000 0.970 210 N CB -0.439 38.251 38.487 0.339 0.000 1.173 210 N HN 0.547 nan 8.380 nan 0.000 0.493 211 S N 0.848 116.717 115.700 0.283 0.000 2.368 211 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 211 S C 1.766 176.404 174.600 0.063 0.000 1.044 211 S CA 1.583 59.897 58.200 0.190 0.000 1.062 211 S CB -0.710 62.537 63.200 0.078 0.000 0.931 211 S HN 0.504 nan 8.310 nan 0.000 0.440 212 F N 2.436 122.139 119.950 -0.411 0.000 2.163 212 F HA 0.127 4.654 4.527 -0.000 0.000 0.297 212 F C 2.304 177.976 175.800 -0.214 0.000 1.094 212 F CA 1.116 58.767 58.000 -0.581 0.000 1.290 212 F CB -1.082 37.404 39.000 -0.856 0.000 1.017 212 F HN 0.188 nan 8.300 nan 0.000 0.483 213 G N -0.642 108.064 108.800 -0.157 0.000 2.491 213 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.218 213 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.218 213 G C 1.395 176.023 174.900 -0.454 0.000 1.180 213 G CA 1.469 46.414 45.100 -0.259 0.000 0.774 213 G HN 0.510 nan 8.290 nan 0.000 0.562 214 H N 0.231 119.126 119.070 -0.292 0.000 2.265 214 H HA -0.092 4.463 4.556 -0.000 0.000 0.295 214 H C 3.059 178.254 175.328 -0.221 0.000 1.084 214 H CA 2.343 58.221 56.048 -0.284 0.000 1.261 214 H CB -0.208 29.563 29.762 0.015 0.000 1.360 214 H HN 0.364 nan 8.280 nan 0.000 0.487 215 T N 0.676 115.236 114.554 0.009 0.000 2.569 215 T HA -0.220 4.130 4.350 -0.000 0.000 0.263 215 T C 2.023 176.649 174.700 -0.123 0.000 1.074 215 T CA 1.494 63.599 62.100 0.009 0.000 1.176 215 T CB -0.604 68.362 68.868 0.164 0.000 0.863 215 T HN 0.203 nan 8.240 nan 0.000 0.410 216 I N 2.256 122.579 120.570 -0.412 0.000 2.194 216 I HA -0.241 3.929 4.170 -0.000 0.000 0.246 216 I C 2.142 178.168 176.117 -0.152 0.000 1.093 216 I CA 1.889 62.970 61.300 -0.365 0.000 1.355 216 I CB -0.618 36.837 38.000 -0.909 0.000 1.046 216 I HN 0.338 nan 8.210 nan 0.000 0.413 217 D N -0.790 119.473 120.400 -0.229 0.000 2.123 217 D HA -0.217 4.422 4.640 -0.000 0.000 0.196 217 D C 2.236 178.546 176.300 0.016 0.000 0.992 217 D CA 1.700 55.633 54.000 -0.111 0.000 0.833 217 D CB -0.270 40.367 40.800 -0.272 0.000 0.954 217 D HN 0.232 nan 8.370 nan 0.000 0.455 218 V N -0.062 119.853 119.914 0.003 0.000 2.407 218 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 218 V C 2.361 178.543 176.094 0.147 0.000 1.055 218 V CA 1.714 64.083 62.300 0.116 0.000 1.049 218 V CB -0.393 31.491 31.823 0.102 0.000 0.662 218 V HN 0.398 nan 8.190 nan 0.000 0.455 219 L N -0.480 120.788 121.223 0.075 0.000 2.027 219 L HA -0.185 4.155 4.340 -0.000 0.000 0.206 219 L C 2.443 179.307 176.870 -0.011 0.000 1.074 219 L CA 2.054 56.919 54.840 0.041 0.000 0.745 219 L CB -0.619 41.478 42.059 0.064 0.000 0.898 219 L HN 0.303 nan 8.230 nan 0.000 0.433 220 Q N -1.544 118.279 119.800 0.039 0.000 2.135 220 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 220 Q C 2.147 178.169 176.000 0.037 0.000 0.981 220 Q CA 2.177 57.999 55.803 0.033 0.000 0.856 220 Q CB -0.367 28.515 28.738 0.241 0.000 0.902 220 Q HN 0.628 nan 8.270 nan 0.000 0.425 221 Y N 0.704 121.020 120.300 0.027 0.000 2.114 221 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 221 Y C 1.851 177.664 175.900 -0.145 0.000 1.143 221 Y CA 1.438 59.552 58.100 0.023 0.000 1.135 221 Y CB -0.317 38.145 38.460 0.002 0.000 0.980 221 Y HN 0.041 nan 8.280 nan 0.000 0.499 222 I N -0.466 119.986 120.570 -0.197 0.000 2.113 222 I HA -0.380 3.790 4.170 -0.000 0.000 0.238 222 I C 2.520 178.413 176.117 -0.372 0.000 1.070 222 I CA 2.229 63.362 61.300 -0.278 0.000 1.332 222 I CB -0.718 37.226 38.000 -0.094 0.000 1.044 222 I HN 0.366 nan 8.210 nan 0.000 0.402 223 T N -0.999 113.358 114.554 -0.328 0.000 2.684 223 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 223 T C 1.537 175.885 174.700 -0.588 0.000 1.036 223 T CA 0.858 62.740 62.100 -0.362 0.000 1.148 223 T CB -0.986 67.675 68.868 -0.346 0.000 0.863 223 T HN 0.627 nan 8.240 nan 0.000 0.436 224 G N 0.761 109.010 108.800 -0.918 0.000 2.370 224 G HA2 0.033 3.993 3.960 -0.000 0.000 0.268 224 G HA3 0.033 3.993 3.960 -0.000 0.000 0.268 224 G C -0.082 173.666 174.900 -1.920 0.000 1.122 224 G CA 0.314 44.365 45.100 -1.748 0.000 0.963 224 G HN 1.327 nan 8.290 nan 0.000 0.500 225 S N -0.985 113.800 115.700 -1.526 0.000 2.537 225 S HA 0.771 5.241 4.470 -0.000 0.000 0.270 225 S C -0.348 174.095 174.600 -0.261 0.000 1.142 225 S CA -0.694 57.094 58.200 -0.686 0.000 0.870 225 S CB 1.429 64.394 63.200 -0.391 0.000 1.112 225 S HN 0.518 nan 8.310 nan 0.000 0.466 226 Y N 1.355 121.746 120.300 0.153 0.000 2.518 226 Y HA 0.589 5.139 4.550 -0.000 0.000 0.332 226 Y C 0.014 175.919 175.900 0.009 0.000 1.276 226 Y CA -1.063 57.144 58.100 0.177 0.000 1.418 226 Y CB 0.785 39.385 38.460 0.233 0.000 1.527 226 Y HN 0.624 nan 8.280 nan 0.000 0.549 227 F N 0.304 120.476 119.950 0.370 0.000 2.397 227 F HA 0.189 4.716 4.527 -0.000 0.000 0.331 227 F C 1.014 176.916 175.800 0.171 0.000 1.090 227 F CA 0.009 58.148 58.000 0.231 0.000 1.065 227 F CB 1.603 40.745 39.000 0.235 0.000 1.184 227 F HN 0.480 nan 8.300 nan 0.000 0.499 228 Q N 2.141 122.190 119.800 0.415 0.000 2.389 228 Q HA 0.122 4.461 4.340 -0.000 0.000 0.198 228 Q C -0.469 175.645 176.000 0.190 0.000 0.967 228 Q CA 0.457 56.403 55.803 0.238 0.000 0.863 228 Q CB 0.585 29.432 28.738 0.181 0.000 0.987 228 Q HN 0.699 nan 8.270 nan 0.000 0.557 229 K N -0.030 120.484 120.400 0.190 0.000 2.508 229 K HA 0.604 4.924 4.320 -0.000 0.000 0.260 229 K C -1.026 175.591 176.600 0.028 0.000 0.949 229 K CA -0.881 55.461 56.287 0.091 0.000 0.834 229 K CB 2.241 34.773 32.500 0.054 0.000 1.365 229 K HN 0.233 nan 8.250 nan 0.000 0.437 230 I N -2.047 118.477 120.570 -0.076 0.000 2.984 230 I HA 0.531 4.700 4.170 -0.000 0.000 0.303 230 I C -2.084 173.897 176.117 -0.227 0.000 1.381 230 I CA -0.781 60.361 61.300 -0.264 0.000 0.988 230 I CB 2.423 40.228 38.000 -0.324 0.000 1.307 230 I HN 0.829 nan 8.210 nan 0.000 0.460 231 N N 2.588 121.076 118.700 -0.355 0.000 2.295 231 N HA 0.866 5.606 4.740 -0.000 0.000 0.293 231 N C -1.477 173.913 175.510 -0.200 0.000 1.040 231 N CA -0.287 52.636 53.050 -0.212 0.000 0.840 231 N CB 2.349 40.742 38.487 -0.157 0.000 1.468 231 N HN 1.119 nan 8.380 nan 0.000 0.478 232 A N 2.982 125.748 122.820 -0.090 0.000 2.401 232 A HA 0.828 5.148 4.320 -0.000 0.000 0.310 232 A C -1.030 176.508 177.584 -0.077 0.000 1.075 232 A CA -0.590 51.410 52.037 -0.063 0.000 0.746 232 A CB 1.225 20.193 19.000 -0.054 0.000 1.277 232 A HN 0.684 nan 8.150 nan 0.000 0.425 233 M N 2.062 121.614 119.600 -0.080 0.000 2.224 233 M HA 0.421 4.901 4.480 -0.000 0.000 0.281 233 M C -1.611 174.647 176.300 -0.071 0.000 1.025 233 M CA 0.149 55.412 55.300 -0.061 0.000 0.954 233 M CB 1.918 34.500 32.600 -0.030 0.000 1.639 233 M HN 0.574 nan 8.290 nan 0.000 0.461 234 I N 1.406 121.928 120.570 -0.080 0.000 2.362 234 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 234 I C -0.040 176.059 176.117 -0.031 0.000 0.994 234 I CA -0.374 60.874 61.300 -0.085 0.000 1.158 234 I CB 2.003 39.909 38.000 -0.157 0.000 1.315 234 I HN 0.505 nan 8.210 nan 0.000 0.451 235 S N 4.111 119.812 115.700 0.002 0.000 2.541 235 S HA 0.421 4.891 4.470 -0.000 0.000 0.283 235 S C -0.116 174.491 174.600 0.012 0.000 1.196 235 S CA -0.526 57.684 58.200 0.017 0.000 1.062 235 S CB 0.668 63.885 63.200 0.028 0.000 1.009 235 S HN 0.616 nan 8.310 nan 0.000 0.502 236 N N 2.195 120.898 118.700 0.004 0.000 2.733 236 N HA 0.288 5.028 4.740 -0.000 0.000 0.271 236 N C -0.524 174.983 175.510 -0.004 0.000 1.720 236 N CA -0.234 52.816 53.050 0.001 0.000 0.803 236 N CB 0.469 38.958 38.487 0.003 0.000 1.208 236 N HN 0.357 nan 8.380 nan 0.000 0.498 237 N N 0.218 118.913 118.700 -0.009 0.000 2.280 237 N HA 0.197 4.937 4.740 -0.000 0.000 0.192 237 N C -0.409 175.082 175.510 -0.032 0.000 1.109 237 N CA 0.386 53.435 53.050 -0.001 0.000 0.855 237 N CB 1.148 39.646 38.487 0.019 0.000 0.974 237 N HN 0.415 nan 8.380 nan 0.000 0.482 238 I N 2.196 122.701 120.570 -0.109 0.000 2.405 238 I HA 0.232 4.402 4.170 -0.000 0.000 0.280 238 I C -1.871 174.176 176.117 -0.117 0.000 1.027 238 I CA -1.566 59.585 61.300 -0.247 0.000 1.161 238 I CB 2.490 40.194 38.000 -0.493 0.000 1.300 238 I HN -0.233 nan 8.210 nan 0.000 0.463 239 P HA 0.151 nan 4.420 nan 0.000 0.275 239 P C 0.225 177.497 177.300 -0.046 0.000 1.310 239 P CA 0.206 63.285 63.100 -0.035 0.000 0.904 239 P CB 0.976 32.666 31.700 -0.017 0.000 1.381 240 T N -0.032 114.472 114.554 -0.083 0.000 3.291 240 T HA 0.352 4.702 4.350 -0.000 0.000 0.344 240 T C -1.791 172.810 174.700 -0.165 0.000 1.293 240 T CA -0.428 61.605 62.100 -0.111 0.000 1.108 240 T CB 1.246 70.047 68.868 -0.111 0.000 1.231 240 T HN -0.086 nan 8.240 nan 0.000 0.474 241 Q N 2.345 122.040 119.800 -0.175 0.000 2.433 241 Q HA 0.632 4.972 4.340 -0.000 0.000 0.279 241 Q C -1.050 174.821 176.000 -0.216 0.000 1.105 241 Q CA -1.048 54.654 55.803 -0.169 0.000 0.815 241 Q CB 1.982 30.683 28.738 -0.063 0.000 1.403 241 Q HN 0.537 nan 8.270 nan 0.000 0.435 242 F N 1.115 121.093 119.950 0.047 0.000 2.495 242 F HA 0.187 4.714 4.527 -0.000 0.000 0.365 242 F C 0.165 175.967 175.800 0.003 0.000 1.090 242 F CA -0.389 57.633 58.000 0.036 0.000 1.235 242 F CB 0.513 39.553 39.000 0.067 0.000 1.119 242 F HN 0.274 nan 8.300 nan 0.000 0.562 243 L N 4.300 125.657 121.223 0.223 0.000 2.350 243 L HA 0.284 4.624 4.340 -0.000 0.000 0.275 243 L C -0.740 176.189 176.870 0.099 0.000 1.099 243 L CA -0.681 54.217 54.840 0.097 0.000 0.808 243 L CB 0.885 42.967 42.059 0.039 0.000 1.149 243 L HN 0.390 nan 8.230 nan 0.000 0.442 244 L N 2.898 124.152 121.223 0.052 0.000 2.329 244 L HA 0.352 4.692 4.340 -0.000 0.000 0.279 244 L C -0.413 176.469 176.870 0.020 0.000 1.014 244 L CA -0.670 54.195 54.840 0.041 0.000 0.814 244 L CB 1.537 43.623 42.059 0.045 0.000 1.257 244 L HN 0.512 nan 8.230 nan 0.000 0.424 245 D N 1.881 122.291 120.400 0.017 0.000 2.256 245 D HA 0.087 4.727 4.640 -0.000 0.000 0.250 245 D C 0.727 177.032 176.300 0.008 0.000 1.093 245 D CA -0.336 53.669 54.000 0.009 0.000 0.882 245 D CB 0.868 41.672 40.800 0.007 0.000 1.185 245 D HN 0.638 nan 8.370 nan 0.000 0.437 246 E N 2.001 122.204 120.200 0.004 0.000 2.430 246 E HA -0.448 3.902 4.350 -0.000 0.000 0.243 246 E C 1.861 178.467 176.600 0.010 0.000 1.111 246 E CA 2.674 59.076 56.400 0.004 0.000 1.097 246 E CB -0.910 28.791 29.700 0.002 0.000 0.941 246 E HN 0.807 nan 8.360 nan 0.000 0.473 247 N N -0.079 118.627 118.700 0.009 0.000 2.453 247 N HA 0.032 4.772 4.740 -0.000 0.000 0.183 247 N C 1.711 177.231 175.510 0.017 0.000 1.041 247 N CA 1.641 54.699 53.050 0.012 0.000 0.900 247 N CB -0.340 38.153 38.487 0.009 0.000 0.961 247 N HN 0.447 nan 8.380 nan 0.000 0.443 248 G N -1.238 107.572 108.800 0.017 0.000 2.184 248 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.206 248 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.206 248 G C 0.088 174.996 174.900 0.012 0.000 0.995 248 G CA 0.326 45.441 45.100 0.024 0.000 0.651 248 G HN 0.801 nan 8.290 nan 0.000 0.511 249 K N 1.539 121.942 120.400 0.004 0.000 2.401 249 K HA 0.297 4.617 4.320 -0.000 0.000 0.278 249 K C 0.887 177.481 176.600 -0.009 0.000 1.018 249 K CA -0.269 56.013 56.287 -0.009 0.000 0.981 249 K CB 0.394 32.887 32.500 -0.010 0.000 0.933 249 K HN 0.570 nan 8.250 nan 0.000 0.477 250 R N 2.132 122.611 120.500 -0.034 0.000 2.500 250 R HA 0.312 4.652 4.340 -0.000 0.000 0.277 250 R C -1.138 175.137 176.300 -0.042 0.000 1.026 250 R CA -0.386 55.693 56.100 -0.035 0.000 1.058 250 R CB 1.166 31.400 30.300 -0.110 0.000 1.078 250 R HN 0.511 nan 8.270 nan 0.000 0.509 251 T N 2.472 117.042 114.554 0.028 0.000 2.876 251 T HA 0.209 4.559 4.350 -0.000 0.000 0.289 251 T C -0.023 174.773 174.700 0.159 0.000 1.014 251 T CA -0.935 61.200 62.100 0.058 0.000 0.986 251 T CB 1.820 70.721 68.868 0.054 0.000 1.021 251 T HN 0.514 nan 8.240 nan 0.000 0.458 252 K N 0.430 120.907 120.400 0.128 0.000 2.589 252 K HA -0.020 4.300 4.320 -0.000 0.000 0.195 252 K C 0.571 177.294 176.600 0.205 0.000 1.042 252 K CA 0.543 56.959 56.287 0.214 0.000 0.940 252 K CB -0.221 32.355 32.500 0.127 0.000 0.776 252 K HN 0.512 nan 8.250 nan 0.000 0.487 253 E N 0.247 120.540 120.200 0.155 0.000 2.366 253 E HA 0.220 4.570 4.350 -0.000 0.000 0.266 253 E C -0.425 176.208 176.600 0.054 0.000 1.051 253 E CA 0.010 56.459 56.400 0.081 0.000 0.884 253 E CB 0.977 30.704 29.700 0.046 0.000 1.006 253 E HN 0.067 nan 8.360 nan 0.000 0.417 254 T N 2.508 117.044 114.554 -0.031 0.000 2.982 254 T HA 0.570 4.920 4.350 -0.000 0.000 0.321 254 T C -1.816 172.818 174.700 -0.109 0.000 1.229 254 T CA -0.677 61.351 62.100 -0.119 0.000 1.044 254 T CB 0.677 69.392 68.868 -0.255 0.000 1.184 254 T HN 0.356 nan 8.240 nan 0.000 0.477 255 I N 2.874 123.368 120.570 -0.127 0.000 2.619 255 I HA 0.649 4.819 4.170 -0.000 0.000 0.292 255 I C 0.017 176.076 176.117 -0.098 0.000 1.100 255 I CA -0.072 61.166 61.300 -0.105 0.000 1.043 255 I CB 2.438 40.368 38.000 -0.115 0.000 1.239 255 I HN 0.719 nan 8.210 nan 0.000 0.420 256 S N 5.861 121.523 115.700 -0.063 0.000 2.573 256 S HA 0.293 4.763 4.470 -0.000 0.000 0.277 256 S C -0.512 174.087 174.600 -0.001 0.000 1.346 256 S CA -0.280 57.899 58.200 -0.035 0.000 1.034 256 S CB 0.254 63.446 63.200 -0.014 0.000 0.879 256 S HN 0.577 nan 8.310 nan 0.000 0.528 257 K N 0.419 120.836 120.400 0.029 0.000 2.637 257 K HA 0.355 4.675 4.320 -0.000 0.000 0.248 257 K C 0.121 176.783 176.600 0.104 0.000 0.971 257 K CA -0.649 55.703 56.287 0.109 0.000 0.858 257 K CB 0.932 33.560 32.500 0.213 0.000 1.170 257 K HN 0.436 nan 8.250 nan 0.000 0.443 258 T N 0.723 115.345 114.554 0.113 0.000 2.857 258 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 258 T C 1.059 175.800 174.700 0.067 0.000 1.048 258 T CA 0.332 62.479 62.100 0.077 0.000 1.139 258 T CB -0.325 68.583 68.868 0.066 0.000 0.874 258 T HN 0.646 nan 8.240 nan 0.000 0.455 259 C N 3.882 123.238 119.300 0.094 0.000 2.689 259 C HA 0.294 4.753 4.460 -0.000 0.000 0.409 259 C C -1.795 173.183 174.990 -0.020 0.000 1.293 259 C CA -1.457 57.560 59.018 -0.001 0.000 2.136 259 C CB 0.209 27.912 27.740 -0.061 0.000 2.719 259 C HN 0.359 nan 8.230 nan 0.000 0.644 260 P HA 0.233 nan 4.420 nan 0.000 0.276 260 P C -0.464 176.798 177.300 -0.063 0.000 1.244 260 P CA -0.080 62.984 63.100 -0.060 0.000 0.801 260 P CB 0.619 32.276 31.700 -0.072 0.000 1.006 261 D N -1.865 118.537 120.400 0.004 0.000 2.339 261 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 261 D C 0.205 176.581 176.300 0.127 0.000 1.050 261 D CA 0.339 54.371 54.000 0.053 0.000 0.856 261 D CB -0.209 40.598 40.800 0.012 0.000 0.922 261 D HN 0.515 nan 8.370 nan 0.000 0.518 262 H N -1.227 117.817 119.070 -0.044 0.000 3.020 262 H HA 0.431 4.987 4.556 -0.000 0.000 0.303 262 H C -2.374 172.905 175.328 -0.081 0.000 1.332 262 H CA -1.222 54.808 56.048 -0.029 0.000 1.282 262 H CB 1.224 30.985 29.762 -0.002 0.000 1.928 262 H HN 0.043 nan 8.280 nan 0.000 0.519 263 L N 3.422 124.475 121.223 -0.284 0.000 2.482 263 L HA 0.637 4.977 4.340 -0.000 0.000 0.263 263 L C -2.178 174.585 176.870 -0.178 0.000 0.957 263 L CA -0.471 54.243 54.840 -0.210 0.000 0.836 263 L CB 1.753 43.573 42.059 -0.398 0.000 1.324 263 L HN 0.583 nan 8.230 nan 0.000 0.406 264 L N 4.581 125.785 121.223 -0.031 0.000 2.334 264 L HA 0.727 5.067 4.340 -0.000 0.000 0.276 264 L C -1.229 175.659 176.870 0.031 0.000 1.014 264 L CA -0.582 54.281 54.840 0.037 0.000 0.815 264 L CB 1.963 44.067 42.059 0.076 0.000 1.268 264 L HN 0.787 nan 8.230 nan 0.000 0.428 265 F N 2.993 122.870 119.950 -0.121 0.000 2.622 265 F HA 0.451 4.978 4.527 -0.000 0.000 0.318 265 F C -1.418 174.356 175.800 -0.044 0.000 1.135 265 F CA -0.276 57.641 58.000 -0.139 0.000 1.015 265 F CB 1.362 40.207 39.000 -0.258 0.000 1.275 265 F HN 0.543 nan 8.300 nan 0.000 0.457 266 Q N 4.574 123.847 119.800 -0.877 0.000 2.495 266 Q HA 0.944 5.283 4.340 -0.000 0.000 0.287 266 Q C -1.325 174.126 176.000 -0.916 0.000 1.078 266 Q CA -1.324 54.081 55.803 -0.664 0.000 0.793 266 Q CB 3.047 31.634 28.738 -0.252 0.000 1.459 266 Q HN 1.103 nan 8.270 nan 0.000 0.422 267 G N 0.297 108.825 108.800 -0.454 0.000 2.523 267 G HA2 0.491 4.451 3.960 -0.000 0.000 0.291 267 G HA3 0.491 4.451 3.960 -0.000 0.000 0.291 267 G C -1.877 173.145 174.900 0.205 0.000 1.450 267 G CA -0.900 44.048 45.100 -0.253 0.000 0.790 267 G HN 0.509 nan 8.290 nan 0.000 0.496 268 I N 1.350 122.082 120.570 0.270 0.000 2.359 268 I HA 0.300 4.470 4.170 -0.000 0.000 0.284 268 I C 0.517 176.797 176.117 0.272 0.000 1.018 268 I CA -0.500 60.947 61.300 0.245 0.000 1.173 268 I CB 1.376 39.448 38.000 0.121 0.000 1.326 268 I HN 0.309 nan 8.210 nan 0.000 0.462 269 L N 5.959 127.239 121.223 0.095 0.000 2.573 269 L HA -0.071 4.269 4.340 -0.000 0.000 0.290 269 L C 1.712 178.570 176.870 -0.020 0.000 1.247 269 L CA 0.552 55.299 54.840 -0.156 0.000 0.876 269 L CB 0.353 42.240 42.059 -0.288 0.000 1.123 269 L HN 0.720 nan 8.230 nan 0.000 0.505 270 E N 2.140 122.338 120.200 -0.004 0.000 2.031 270 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 270 E C 0.289 176.895 176.600 0.010 0.000 0.994 270 E CA 1.076 57.509 56.400 0.056 0.000 0.800 270 E CB 0.204 29.974 29.700 0.118 0.000 0.752 270 E HN 0.555 nan 8.360 nan 0.000 0.447 271 N N -0.394 118.279 118.700 -0.045 0.000 2.466 271 N HA 0.152 4.892 4.740 -0.000 0.000 0.263 271 N C 0.009 175.481 175.510 -0.063 0.000 1.178 271 N CA 0.939 53.951 53.050 -0.064 0.000 0.983 271 N CB 0.844 39.255 38.487 -0.128 0.000 1.331 271 N HN 0.361 nan 8.380 nan 0.000 0.500 272 G N 1.387 110.167 108.800 -0.032 0.000 2.231 272 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.206 272 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.206 272 G C 0.554 175.448 174.900 -0.010 0.000 0.996 272 G CA 0.039 45.123 45.100 -0.027 0.000 0.645 272 G HN 0.471 nan 8.290 nan 0.000 0.498 273 K N -1.149 119.250 120.400 -0.001 0.000 3.281 273 K HA -0.138 4.182 4.320 -0.000 0.000 0.295 273 K C 0.709 177.319 176.600 0.017 0.000 1.233 273 K CA 0.879 57.178 56.287 0.019 0.000 0.866 273 K CB -1.880 30.634 32.500 0.023 0.000 1.265 273 K HN 1.054 nan 8.250 nan 0.000 0.482 274 V N 1.062 120.973 119.914 -0.005 0.000 2.788 274 V HA 0.062 4.182 4.120 -0.000 0.000 0.307 274 V C -1.918 174.195 176.094 0.030 0.000 1.069 274 V CA -0.290 62.009 62.300 -0.002 0.000 1.173 274 V CB 0.712 32.515 31.823 -0.034 0.000 0.925 274 V HN 0.065 nan 8.190 nan 0.000 0.492 275 P HA 0.484 nan 4.420 nan 0.000 0.304 275 P C -1.404 175.961 177.300 0.108 0.000 1.365 275 P CA -0.463 62.686 63.100 0.081 0.000 0.935 275 P CB 1.663 33.398 31.700 0.059 0.000 1.091 276 V N 2.102 122.114 119.914 0.164 0.000 2.409 276 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 276 V C 0.202 176.388 176.094 0.154 0.000 1.020 276 V CA -0.517 61.910 62.300 0.211 0.000 0.848 276 V CB 1.630 33.699 31.823 0.409 0.000 0.990 276 V HN 0.633 nan 8.190 nan 0.000 0.430 277 S N 4.458 120.248 115.700 0.150 0.000 2.462 277 S HA 0.673 5.143 4.470 -0.000 0.000 0.294 277 S C -0.670 174.049 174.600 0.198 0.000 1.144 277 S CA -0.534 57.741 58.200 0.126 0.000 1.088 277 S CB 1.286 64.538 63.200 0.087 0.000 1.009 277 S HN 1.092 nan 8.310 nan 0.000 0.484 278 C N 3.619 123.060 119.300 0.234 0.000 2.642 278 C HA 0.780 5.240 4.460 -0.000 0.000 0.344 278 C C -0.610 174.502 174.990 0.205 0.000 1.110 278 C CA -0.283 58.902 59.018 0.278 0.000 1.298 278 C CB 0.642 28.683 27.740 0.502 0.000 1.827 278 C HN 0.969 nan 8.230 nan 0.000 0.467 279 S N 4.880 120.653 115.700 0.121 0.000 2.640 279 S HA 0.727 5.197 4.470 -0.000 0.000 0.320 279 S C -1.280 173.288 174.600 -0.054 0.000 1.097 279 S CA -0.237 58.001 58.200 0.064 0.000 1.092 279 S CB 0.424 63.694 63.200 0.118 0.000 0.988 279 S HN 0.647 nan 8.310 nan 0.000 0.470 280 F N 4.625 124.391 119.950 -0.306 0.000 2.388 280 F HA 0.508 5.035 4.527 -0.000 0.000 0.358 280 F C 0.377 175.882 175.800 -0.491 0.000 1.122 280 F CA -0.676 57.140 58.000 -0.307 0.000 1.056 280 F CB 1.090 39.927 39.000 -0.272 0.000 1.155 280 F HN 0.352 nan 8.300 nan 0.000 0.461 281 K N 2.521 122.842 120.400 -0.132 0.000 2.144 281 K HA 0.370 4.690 4.320 -0.000 0.000 0.270 281 K C 0.915 177.557 176.600 0.070 0.000 1.005 281 K CA -0.269 56.034 56.287 0.028 0.000 0.932 281 K CB 1.578 34.128 32.500 0.084 0.000 1.021 281 K HN 0.743 nan 8.250 nan 0.000 0.462 282 G N 0.921 109.789 108.800 0.114 0.000 2.623 282 G HA2 0.199 4.158 3.960 -0.000 0.000 0.214 282 G HA3 0.199 4.158 3.960 -0.000 0.000 0.214 282 G C 0.633 175.607 174.900 0.125 0.000 1.138 282 G CA 0.798 45.973 45.100 0.125 0.000 0.794 282 G HN 0.792 nan 8.290 nan 0.000 0.535 283 G N -0.899 107.956 108.800 0.091 0.000 2.593 283 G HA2 0.408 4.368 3.960 -0.000 0.000 0.103 283 G HA3 0.408 4.368 3.960 -0.000 0.000 0.103 283 G C -0.524 174.439 174.900 0.105 0.000 1.103 283 G CA 0.407 45.551 45.100 0.074 0.000 1.109 283 G HN 0.777 nan 8.290 nan 0.000 0.516 284 T N 0.805 115.448 114.554 0.149 0.000 2.918 284 T HA 0.779 5.129 4.350 -0.000 0.000 0.286 284 T C -2.716 172.144 174.700 0.266 0.000 1.026 284 T CA -1.525 60.676 62.100 0.169 0.000 1.031 284 T CB 2.514 71.477 68.868 0.159 0.000 1.046 284 T HN 0.460 nan 8.240 nan 0.000 0.479 285 P HA 0.190 nan 4.420 nan 0.000 0.270 285 P C 0.190 177.544 177.300 0.090 0.000 1.223 285 P CA -0.366 62.797 63.100 0.106 0.000 0.785 285 P CB 0.433 32.164 31.700 0.051 0.000 0.923 286 V N -1.199 118.750 119.914 0.059 0.000 2.644 286 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 286 V C 0.471 176.579 176.094 0.022 0.000 1.053 286 V CA -1.211 61.111 62.300 0.038 0.000 0.987 286 V CB 0.311 32.150 31.823 0.028 0.000 1.006 286 V HN 0.336 nan 8.190 nan 0.000 0.472 287 K N 2.717 123.124 120.400 0.011 0.000 2.511 287 K HA 0.067 4.387 4.320 -0.000 0.000 0.280 287 K C 0.550 177.149 176.600 -0.002 0.000 1.008 287 K CA 0.852 57.141 56.287 0.002 0.000 1.050 287 K CB 0.376 32.869 32.500 -0.011 0.000 0.889 287 K HN 0.838 nan 8.250 nan 0.000 0.484 288 K N 2.887 123.286 120.400 -0.003 0.000 2.380 288 K HA 0.165 4.485 4.320 -0.000 0.000 0.198 288 K C 0.404 176.998 176.600 -0.010 0.000 1.070 288 K CA 0.173 56.457 56.287 -0.005 0.000 1.040 288 K CB 0.495 32.992 32.500 -0.004 0.000 0.903 288 K HN 0.419 nan 8.250 nan 0.000 0.549 289 L N -0.017 121.198 121.223 -0.013 0.000 2.766 289 L HA 0.220 4.560 4.340 -0.000 0.000 0.242 289 L C -0.120 176.737 176.870 -0.022 0.000 1.136 289 L CA 0.117 54.946 54.840 -0.017 0.000 0.933 289 L CB 1.278 43.327 42.059 -0.017 0.000 1.241 289 L HN -0.094 nan 8.230 nan 0.000 0.522 290 T N -1.137 113.404 114.554 -0.021 0.000 2.883 290 T HA 0.360 4.710 4.350 -0.000 0.000 0.301 290 T C -0.636 174.048 174.700 -0.027 0.000 1.158 290 T CA -0.856 61.229 62.100 -0.026 0.000 1.007 290 T CB 2.310 71.162 68.868 -0.026 0.000 1.186 290 T HN -0.297 nan 8.240 nan 0.000 0.499 291 K N 2.585 122.967 120.400 -0.030 0.000 2.401 291 K HA 0.202 4.522 4.320 -0.000 0.000 0.278 291 K C 1.247 177.818 176.600 -0.048 0.000 1.018 291 K CA -0.043 56.226 56.287 -0.030 0.000 0.981 291 K CB 0.277 32.766 32.500 -0.019 0.000 0.933 291 K HN 0.503 nan 8.250 nan 0.000 0.477 292 N N 1.274 119.940 118.700 -0.057 0.000 2.459 292 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 292 N C 0.226 175.650 175.510 -0.144 0.000 1.046 292 N CA 0.328 53.322 53.050 -0.094 0.000 0.904 292 N CB 0.173 38.611 38.487 -0.082 0.000 0.964 292 N HN 0.247 nan 8.380 nan 0.000 0.444 293 L N 0.829 121.987 121.223 -0.108 0.000 2.385 293 L HA 0.534 4.873 4.340 -0.000 0.000 0.273 293 L C -1.243 175.591 176.870 -0.060 0.000 0.990 293 L CA -0.538 54.230 54.840 -0.120 0.000 0.821 293 L CB 2.171 44.170 42.059 -0.100 0.000 1.279 293 L HN -0.337 nan 8.230 nan 0.000 0.412 294 V N 5.575 125.458 119.914 -0.052 0.000 3.077 294 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 294 V C -0.948 175.161 176.094 0.025 0.000 1.276 294 V CA -0.433 61.868 62.300 0.001 0.000 0.993 294 V CB 2.240 34.062 31.823 -0.002 0.000 1.076 294 V HN 0.626 nan 8.190 nan 0.000 0.434 295 I N 2.807 123.414 120.570 0.062 0.000 2.439 295 I HA 0.455 4.625 4.170 -0.000 0.000 0.283 295 I C -1.222 174.950 176.117 0.092 0.000 1.023 295 I CA -0.098 61.251 61.300 0.082 0.000 1.100 295 I CB 1.768 39.827 38.000 0.097 0.000 1.238 295 I HN 0.499 nan 8.210 nan 0.000 0.445 296 D N 7.823 128.273 120.400 0.083 0.000 2.441 296 D HA 0.449 5.089 4.640 -0.000 0.000 0.231 296 D C -0.554 175.807 176.300 0.103 0.000 1.073 296 D CA -0.174 53.876 54.000 0.084 0.000 0.850 296 D CB 1.138 41.969 40.800 0.052 0.000 1.062 296 D HN 0.264 nan 8.370 nan 0.000 0.524 297 I N 3.129 123.773 120.570 0.124 0.000 2.321 297 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 297 I C -0.216 176.016 176.117 0.192 0.000 0.998 297 I CA -0.796 60.583 61.300 0.132 0.000 1.227 297 I CB 1.172 39.242 38.000 0.115 0.000 1.368 297 I HN 0.285 nan 8.210 nan 0.000 0.466 298 H N 5.563 124.666 119.070 0.054 0.000 2.685 298 H HA 0.491 5.047 4.556 -0.000 0.000 0.286 298 H C 0.194 175.550 175.328 0.047 0.000 1.102 298 H CA -0.484 55.596 56.048 0.053 0.000 1.254 298 H CB 0.767 30.555 29.762 0.042 0.000 1.397 298 H HN 0.710 nan 8.280 nan 0.000 0.473 299 G N 2.407 111.174 108.800 -0.054 0.000 2.588 299 G HA2 0.133 4.093 3.960 -0.000 0.000 0.281 299 G HA3 0.133 4.093 3.960 -0.000 0.000 0.281 299 G C 0.685 175.435 174.900 -0.249 0.000 1.236 299 G CA -0.202 44.835 45.100 -0.105 0.000 0.969 299 G HN 0.615 nan 8.290 nan 0.000 0.504 300 T N -0.681 113.789 114.554 -0.139 0.000 3.031 300 T HA 0.052 4.402 4.350 -0.000 0.000 0.254 300 T C 1.984 176.637 174.700 -0.078 0.000 1.060 300 T CA 0.862 62.880 62.100 -0.137 0.000 1.135 300 T CB -0.003 68.812 68.868 -0.087 0.000 0.896 300 T HN 0.358 nan 8.240 nan 0.000 0.472 301 K N 0.285 120.659 120.400 -0.044 0.000 2.358 301 K HA 0.446 4.766 4.320 -0.000 0.000 0.200 301 K C 0.709 177.295 176.600 -0.024 0.000 1.030 301 K CA -0.253 56.020 56.287 -0.023 0.000 1.097 301 K CB 1.326 33.814 32.500 -0.021 0.000 0.862 301 K HN 0.301 nan 8.250 nan 0.000 0.534 302 G N -0.346 108.460 108.800 0.010 0.000 2.494 302 G HA2 0.277 4.237 3.960 -0.000 0.000 0.308 302 G HA3 0.277 4.237 3.960 -0.000 0.000 0.308 302 G C -1.945 173.054 174.900 0.164 0.000 1.263 302 G CA -0.641 44.482 45.100 0.038 0.000 0.840 302 G HN 0.013 nan 8.290 nan 0.000 0.479 303 D N -1.032 119.479 120.400 0.186 0.000 2.859 303 D HA 0.660 5.300 4.640 -0.000 0.000 0.223 303 D C -1.040 175.410 176.300 0.249 0.000 1.218 303 D CA -0.289 53.856 54.000 0.241 0.000 0.850 303 D CB 2.735 43.674 40.800 0.233 0.000 1.656 303 D HN 0.347 nan 8.370 nan 0.000 0.484 304 L N 2.141 123.526 121.223 0.270 0.000 2.381 304 L HA 0.618 4.958 4.340 -0.000 0.000 0.268 304 L C -1.151 175.856 176.870 0.229 0.000 0.997 304 L CA -0.611 54.412 54.840 0.304 0.000 0.818 304 L CB 1.675 43.902 42.059 0.279 0.000 1.310 304 L HN 0.242 nan 8.230 nan 0.000 0.416 305 K N 4.567 125.120 120.400 0.256 0.000 2.619 305 K HA 0.531 4.851 4.320 -0.000 0.000 0.251 305 K C -1.616 175.144 176.600 0.266 0.000 0.987 305 K CA -0.418 55.997 56.287 0.214 0.000 0.844 305 K CB 1.475 34.068 32.500 0.154 0.000 1.237 305 K HN 0.453 nan 8.250 nan 0.000 0.447 306 I N 2.739 123.429 120.570 0.199 0.000 2.392 306 I HA 0.383 4.553 4.170 -0.000 0.000 0.295 306 I C -0.362 175.829 176.117 0.125 0.000 0.985 306 I CA -0.685 60.721 61.300 0.176 0.000 1.221 306 I CB 1.798 39.893 38.000 0.158 0.000 1.366 306 I HN 0.544 nan 8.210 nan 0.000 0.467 307 E N 3.358 123.619 120.200 0.102 0.000 2.275 307 E HA 0.651 5.001 4.350 -0.000 0.000 0.270 307 E C -0.668 175.936 176.600 0.005 0.000 0.882 307 E CA -0.611 55.825 56.400 0.060 0.000 0.758 307 E CB 2.853 32.618 29.700 0.109 0.000 1.195 307 E HN 0.831 nan 8.360 nan 0.000 0.419 308 G N 0.978 109.771 108.800 -0.011 0.000 2.733 308 G HA2 0.316 4.276 3.960 -0.000 0.000 0.288 308 G HA3 0.316 4.276 3.960 -0.000 0.000 0.288 308 G C -0.464 174.426 174.900 -0.017 0.000 1.373 308 G CA -0.496 44.593 45.100 -0.019 0.000 0.895 308 G HN 0.437 nan 8.290 nan 0.000 0.479 309 D N -0.428 119.970 120.400 -0.003 0.000 2.388 309 D HA 0.271 4.911 4.640 -0.000 0.000 0.208 309 D C 1.139 177.439 176.300 -0.000 0.000 1.035 309 D CA 0.545 54.544 54.000 -0.002 0.000 0.875 309 D CB 0.799 41.606 40.800 0.012 0.000 0.984 309 D HN 0.520 nan 8.370 nan 0.000 0.508 310 A N 0.583 123.415 122.820 0.020 0.000 2.287 310 A HA 0.583 4.903 4.320 -0.000 0.000 0.317 310 A C 1.265 178.811 177.584 -0.063 0.000 1.220 310 A CA -0.423 51.633 52.037 0.033 0.000 0.835 310 A CB 1.266 20.372 19.000 0.176 0.000 1.180 310 A HN 0.054 nan 8.150 nan 0.000 0.500 311 G N 0.976 109.618 108.800 -0.264 0.000 2.740 311 G HA2 0.091 4.051 3.960 -0.000 0.000 0.208 311 G HA3 0.091 4.051 3.960 -0.000 0.000 0.208 311 G C -0.041 174.585 174.900 -0.457 0.000 1.148 311 G CA 0.365 45.238 45.100 -0.378 0.000 0.795 311 G HN 0.560 nan 8.290 nan 0.000 0.526 312 F N 0.122 120.101 119.950 0.049 0.000 2.359 312 F HA 0.282 4.809 4.527 -0.000 0.000 0.355 312 F C 1.296 177.133 175.800 0.062 0.000 1.132 312 F CA -0.592 57.436 58.000 0.046 0.000 1.246 312 F CB 1.548 40.585 39.000 0.061 0.000 1.569 312 F HN -0.097 nan 8.300 nan 0.000 0.561 313 V N 2.562 122.577 119.914 0.168 0.000 2.626 313 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 313 V C 1.697 177.917 176.094 0.211 0.000 1.067 313 V CA 2.197 64.600 62.300 0.171 0.000 1.081 313 V CB -0.132 31.779 31.823 0.146 0.000 0.686 313 V HN 0.693 nan 8.190 nan 0.000 0.468 314 E N 0.415 120.728 120.200 0.188 0.000 2.106 314 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 314 E C 1.837 178.571 176.600 0.222 0.000 0.984 314 E CA 1.930 58.452 56.400 0.202 0.000 0.806 314 E CB -0.278 29.477 29.700 0.092 0.000 0.750 314 E HN 0.671 nan 8.360 nan 0.000 0.458 315 I N 0.613 121.319 120.570 0.227 0.000 3.265 315 I HA -0.003 4.167 4.170 -0.000 0.000 0.282 315 I C 0.482 176.724 176.117 0.208 0.000 1.207 315 I CA -0.121 61.312 61.300 0.221 0.000 1.449 315 I CB 0.138 38.270 38.000 0.221 0.000 1.121 315 I HN -0.126 nan 8.210 nan 0.000 0.442 316 S N 1.863 117.702 115.700 0.231 0.000 2.572 316 S HA 0.076 4.545 4.470 -0.000 0.000 0.279 316 S C 0.140 174.876 174.600 0.226 0.000 1.341 316 S CA -0.327 57.993 58.200 0.200 0.000 1.043 316 S CB 0.453 63.750 63.200 0.162 0.000 0.887 316 S HN 0.252 nan 8.310 nan 0.000 0.516 317 N N 1.558 120.362 118.700 0.175 0.000 2.469 317 N HA 0.468 5.208 4.740 -0.000 0.000 0.253 317 N C -0.760 174.716 175.510 -0.057 0.000 0.970 317 N CA -0.403 52.782 53.050 0.224 0.000 0.940 317 N CB -0.012 38.609 38.487 0.225 0.000 1.128 317 N HN 0.538 nan 8.380 nan 0.000 0.503 318 L N 1.474 122.340 121.223 -0.594 0.000 2.664 318 L HA 0.755 5.095 4.340 -0.000 0.000 0.253 318 L C -0.319 176.072 176.870 -0.798 0.000 1.293 318 L CA -1.135 53.345 54.840 -0.601 0.000 1.280 318 L CB 0.369 42.153 42.059 -0.459 0.000 1.993 318 L HN 0.039 nan 8.230 nan 0.000 0.577 319 V N 0.613 120.247 119.914 -0.467 0.000 2.932 319 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 319 V C -1.336 174.707 176.094 -0.086 0.000 1.147 319 V CA -0.400 61.762 62.300 -0.229 0.000 0.951 319 V CB 2.523 34.210 31.823 -0.226 0.000 1.031 319 V HN 0.464 nan 8.190 nan 0.000 0.426 320 L N 4.704 125.965 121.223 0.063 0.000 2.349 320 L HA 0.688 5.028 4.340 -0.000 0.000 0.278 320 L C -1.543 175.359 176.870 0.053 0.000 0.996 320 L CA -0.074 54.874 54.840 0.179 0.000 0.825 320 L CB 1.247 43.578 42.059 0.453 0.000 1.243 320 L HN 0.594 nan 8.230 nan 0.000 0.412 321 Y N 5.378 125.816 120.300 0.231 0.000 2.342 321 Y HA 0.571 5.121 4.550 -0.000 0.000 0.334 321 Y C -0.293 175.764 175.900 0.261 0.000 1.067 321 Y CA -0.382 57.844 58.100 0.209 0.000 1.128 321 Y CB 1.492 40.023 38.460 0.117 0.000 1.200 321 Y HN 0.564 nan 8.280 nan 0.000 0.464 322 F N 3.305 123.424 119.950 0.281 0.000 2.650 322 F HA 0.759 5.286 4.527 -0.000 0.000 0.320 322 F C -2.165 173.795 175.800 0.266 0.000 1.091 322 F CA -1.732 56.399 58.000 0.219 0.000 0.962 322 F CB 1.901 40.980 39.000 0.133 0.000 1.363 322 F HN 0.413 nan 8.300 nan 0.000 0.482 323 Y N 2.032 121.134 120.300 -1.997 0.000 2.474 323 Y HA 0.647 5.197 4.550 -0.000 0.000 0.326 323 Y C -0.620 174.511 175.900 -1.282 0.000 1.160 323 Y CA -0.263 56.880 58.100 -1.594 0.000 1.056 323 Y CB 1.566 39.700 38.460 -0.542 0.000 1.330 323 Y HN 1.337 nan 8.280 nan 0.000 0.447 324 G N 3.729 111.407 108.800 -1.870 0.000 2.334 324 G HA2 0.163 4.123 3.960 -0.000 0.000 0.249 324 G HA3 0.163 4.123 3.960 -0.000 0.000 0.249 324 G C -1.346 173.440 174.900 -0.189 0.000 1.327 324 G CA -0.519 44.043 45.100 -0.897 0.000 0.979 324 G HN 1.270 nan 8.290 nan 0.000 0.471 325 I N -0.298 120.274 120.570 0.002 0.000 2.421 325 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 325 I C 1.507 177.663 176.117 0.066 0.000 1.089 325 I CA -0.353 60.968 61.300 0.034 0.000 1.354 325 I CB 0.767 38.762 38.000 -0.008 0.000 1.413 325 I HN 0.660 nan 8.210 nan 0.000 0.513 326 K N 4.185 124.623 120.400 0.062 0.000 2.081 326 K HA -0.291 4.029 4.320 -0.000 0.000 0.222 326 K C 1.398 177.983 176.600 -0.025 0.000 1.055 326 K CA 2.485 58.793 56.287 0.034 0.000 0.954 326 K CB -0.346 32.169 32.500 0.025 0.000 0.732 326 K HN 0.772 nan 8.250 nan 0.000 0.458 327 N N -0.718 117.967 118.700 -0.025 0.000 2.349 327 N HA 0.038 4.778 4.740 -0.000 0.000 0.216 327 N C 0.863 176.339 175.510 -0.056 0.000 1.025 327 N CA 1.170 54.193 53.050 -0.045 0.000 1.074 327 N CB 0.181 38.647 38.487 -0.034 0.000 1.323 327 N HN 0.324 nan 8.380 nan 0.000 0.560 363 E N 3.180 123.387 120.200 0.012 0.000 1.861 363 E HA 0.064 4.414 4.350 -0.000 0.000 0.263 363 E C -0.374 176.231 176.600 0.009 0.000 1.137 363 E CA -0.193 56.219 56.400 0.021 0.000 0.944 363 E CB 0.277 29.990 29.700 0.023 0.000 1.092 363 E HN 0.037 nan 8.360 nan 0.000 0.420 364 Q N 2.071 121.869 119.800 -0.004 0.000 2.417 364 Q HA 0.225 4.565 4.340 -0.000 0.000 0.241 364 Q C -0.279 175.695 176.000 -0.043 0.000 1.008 364 Q CA 0.131 55.858 55.803 -0.126 0.000 0.901 364 Q CB 1.459 30.047 28.738 -0.251 0.000 1.259 364 Q HN 0.386 nan 8.270 nan 0.000 0.489 365 T N 1.172 115.639 114.554 -0.146 0.000 2.900 365 T HA 0.386 4.736 4.350 -0.000 0.000 0.303 365 T C -0.762 173.972 174.700 0.056 0.000 1.142 365 T CA -0.667 61.464 62.100 0.053 0.000 1.007 365 T CB 1.441 70.379 68.868 0.117 0.000 1.156 365 T HN 0.383 nan 8.240 nan 0.000 0.490 366 M N 2.903 122.615 119.600 0.187 0.000 2.157 366 M HA 0.435 4.915 4.480 -0.000 0.000 0.354 366 M C -0.329 176.103 176.300 0.220 0.000 1.170 366 M CA -0.395 55.011 55.300 0.177 0.000 1.060 366 M CB 1.088 33.791 32.600 0.171 0.000 1.615 366 M HN 0.783 nan 8.290 nan 0.000 0.460 367 E N 3.395 123.769 120.200 0.290 0.000 2.266 367 E HA 0.574 4.924 4.350 -0.000 0.000 0.268 367 E C -2.039 174.740 176.600 0.299 0.000 0.879 367 E CA -0.789 55.820 56.400 0.350 0.000 0.762 367 E CB 2.188 32.208 29.700 0.534 0.000 1.199 367 E HN 0.419 nan 8.360 nan 0.000 0.422 368 V N 5.147 125.195 119.914 0.224 0.000 2.380 368 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 368 V C -1.346 174.854 176.094 0.177 0.000 1.015 368 V CA -0.618 61.756 62.300 0.123 0.000 0.834 368 V CB 0.862 32.721 31.823 0.059 0.000 1.009 368 V HN 0.701 nan 8.190 nan 0.000 0.428 369 F N 6.136 126.107 119.950 0.036 0.000 2.361 369 F HA 0.734 5.261 4.527 -0.000 0.000 0.364 369 F C -0.400 175.526 175.800 0.209 0.000 1.117 369 F CA -0.298 57.762 58.000 0.101 0.000 1.071 369 F CB 0.642 39.704 39.000 0.103 0.000 1.188 369 F HN 0.667 nan 8.300 nan 0.000 0.464 370 H N 5.019 123.818 119.070 -0.452 0.000 2.930 370 H HA 0.598 5.154 4.556 -0.000 0.000 0.371 370 H C -1.996 173.084 175.328 -0.412 0.000 1.169 370 H CA -0.873 54.984 56.048 -0.319 0.000 1.157 370 H CB 1.659 31.308 29.762 -0.188 0.000 1.789 370 H HN 0.678 nan 8.280 nan 0.000 0.547 371 L N 4.914 125.565 121.223 -0.953 0.000 2.417 371 L HA 0.410 4.750 4.340 -0.000 0.000 0.259 371 L C 0.068 176.601 176.870 -0.562 0.000 1.023 371 L CA -0.567 53.893 54.840 -0.632 0.000 0.901 371 L CB 0.702 42.447 42.059 -0.524 0.000 1.227 371 L HN 0.565 nan 8.230 nan 0.000 0.454 372 R N 5.198 125.474 120.500 -0.372 0.000 2.526 372 R HA -0.085 4.255 4.340 -0.000 0.000 0.319 372 R C 0.328 176.638 176.300 0.016 0.000 0.888 372 R CA 0.693 56.761 56.100 -0.052 0.000 1.127 372 R CB -0.120 30.221 30.300 0.069 0.000 0.888 372 R HN 0.864 nan 8.270 nan 0.000 0.410 373 N N 2.396 121.140 118.700 0.072 0.000 2.614 373 N HA -0.312 4.428 4.740 -0.000 0.000 0.276 373 N C -1.427 174.148 175.510 0.108 0.000 1.119 373 N CA 0.441 53.538 53.050 0.079 0.000 0.742 373 N CB -1.097 37.426 38.487 0.061 0.000 0.900 373 N HN 0.508 nan 8.380 nan 0.000 0.549 374 Y N 1.774 122.069 120.300 -0.008 0.000 2.377 374 Y HA 0.454 5.004 4.550 -0.000 0.000 0.339 374 Y C -0.243 175.679 175.900 0.036 0.000 1.011 374 Y CA -1.912 56.189 58.100 0.003 0.000 1.093 374 Y CB 1.222 39.682 38.460 0.001 0.000 1.201 374 Y HN 0.326 nan 8.280 nan 0.000 0.455 375 N N 3.549 122.015 118.700 -0.389 0.000 3.188 375 N HA 0.015 4.755 4.740 -0.000 0.000 0.279 375 N C 0.693 175.790 175.510 -0.689 0.000 1.213 375 N CA 0.652 53.455 53.050 -0.411 0.000 1.138 375 N CB 0.096 38.457 38.487 -0.209 0.000 1.417 375 N HN 0.840 nan 8.380 nan 0.000 0.526 376 S N 0.064 115.268 115.700 -0.826 0.000 2.380 376 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 376 S C 1.953 176.454 174.600 -0.165 0.000 1.043 376 S CA 1.430 59.337 58.200 -0.489 0.000 1.038 376 S CB -0.657 62.532 63.200 -0.018 0.000 0.872 376 S HN 0.184 nan 8.310 nan 0.000 0.456 377 V N 1.178 121.033 119.914 -0.098 0.000 2.317 377 V HA -0.176 3.943 4.120 -0.000 0.000 0.251 377 V C 2.433 178.489 176.094 -0.063 0.000 1.065 377 V CA 2.110 64.405 62.300 -0.007 0.000 1.049 377 V CB -0.696 31.128 31.823 0.001 0.000 0.651 377 V HN 0.559 nan 8.190 nan 0.000 0.450 378 V N -0.840 118.992 119.914 -0.138 0.000 3.151 378 V HA 0.229 4.349 4.120 -0.000 0.000 0.241 378 V C 2.440 178.453 176.094 -0.135 0.000 1.173 378 V CA 1.054 63.258 62.300 -0.161 0.000 1.154 378 V CB -0.270 31.449 31.823 -0.173 0.000 0.898 378 V HN 0.502 nan 8.190 nan 0.000 0.473 379 G N 1.314 110.000 108.800 -0.190 0.000 2.529 379 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 379 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 379 G C 1.320 176.254 174.900 0.057 0.000 1.177 379 G CA 1.457 46.489 45.100 -0.112 0.000 0.773 379 G HN 0.506 nan 8.290 nan 0.000 0.573 380 N N 0.418 119.160 118.700 0.071 0.000 2.289 380 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 380 N C 2.050 177.648 175.510 0.148 0.000 1.016 380 N CA 0.768 53.918 53.050 0.167 0.000 0.872 380 N CB -0.167 38.439 38.487 0.197 0.000 0.973 380 N HN 0.356 nan 8.380 nan 0.000 0.433 381 I N 0.478 121.098 120.570 0.085 0.000 2.235 381 I HA -0.102 4.068 4.170 -0.000 0.000 0.241 381 I C 2.256 178.476 176.117 0.172 0.000 1.085 381 I CA 0.275 61.638 61.300 0.104 0.000 1.378 381 I CB -0.400 37.535 38.000 -0.109 0.000 1.076 381 I HN 0.006 nan 8.210 nan 0.000 0.415 382 L N 0.444 121.689 121.223 0.037 0.000 2.054 382 L HA -0.366 3.974 4.340 -0.000 0.000 0.220 382 L C 2.764 179.733 176.870 0.163 0.000 1.081 382 L CA 1.857 56.720 54.840 0.039 0.000 0.780 382 L CB -0.292 41.767 42.059 0.001 0.000 0.893 382 L HN 0.164 nan 8.230 nan 0.000 0.438 383 R N -0.732 119.869 120.500 0.168 0.000 2.127 383 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 383 R C 2.137 178.560 176.300 0.206 0.000 1.134 383 R CA 1.543 57.752 56.100 0.183 0.000 0.975 383 R CB -0.213 30.195 30.300 0.181 0.000 0.865 383 R HN 0.424 nan 8.270 nan 0.000 0.447 384 I N -0.516 120.185 120.570 0.218 0.000 2.202 384 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 384 I C 1.833 178.043 176.117 0.154 0.000 1.091 384 I CA 1.455 62.872 61.300 0.195 0.000 1.368 384 I CB -0.976 37.139 38.000 0.191 0.000 1.058 384 I HN 0.147 nan 8.210 nan 0.000 0.410 385 Y N 1.938 122.260 120.300 0.037 0.000 2.151 385 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 385 Y C 2.632 178.617 175.900 0.142 0.000 1.166 385 Y CA 1.818 59.901 58.100 -0.028 0.000 1.163 385 Y CB -0.590 37.739 38.460 -0.219 0.000 0.974 385 Y HN 0.282 nan 8.280 nan 0.000 0.511 386 E N -0.747 119.632 120.200 0.298 0.000 2.021 386 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 386 E C 2.399 179.156 176.600 0.263 0.000 1.015 386 E CA 1.681 58.240 56.400 0.266 0.000 0.824 386 E CB -0.529 29.299 29.700 0.213 0.000 0.762 386 E HN 0.194 nan 8.360 nan 0.000 0.454 387 S N 0.234 116.096 115.700 0.270 0.000 2.428 387 S HA -0.214 4.256 4.470 -0.000 0.000 0.240 387 S C 1.862 176.729 174.600 0.446 0.000 1.036 387 S CA 1.043 59.456 58.200 0.355 0.000 1.009 387 S CB -0.296 63.143 63.200 0.399 0.000 0.803 387 S HN 0.183 nan 8.310 nan 0.000 0.486 388 I N 0.826 121.552 120.570 0.260 0.000 2.188 388 I HA -0.119 4.051 4.170 -0.000 0.000 0.237 388 I C 2.669 178.915 176.117 0.215 0.000 1.073 388 I CA 0.890 62.258 61.300 0.114 0.000 1.359 388 I CB -0.768 37.141 38.000 -0.151 0.000 1.083 388 I HN 0.253 nan 8.210 nan 0.000 0.412 389 A N 1.084 124.002 122.820 0.163 0.000 1.894 389 A HA -0.369 3.951 4.320 -0.000 0.000 0.220 389 A C 1.949 179.654 177.584 0.202 0.000 1.237 389 A CA 2.688 54.763 52.037 0.063 0.000 0.660 389 A CB -1.089 18.011 19.000 0.166 0.000 0.835 389 A HN 0.447 nan 8.150 nan 0.000 0.461 390 D N -1.806 118.750 120.400 0.260 0.000 2.177 390 D HA -0.240 4.400 4.640 -0.000 0.000 0.189 390 D C 1.734 178.197 176.300 0.272 0.000 1.002 390 D CA 2.137 56.291 54.000 0.255 0.000 0.845 390 D CB -0.740 40.215 40.800 0.258 0.000 0.960 390 D HN 0.674 nan 8.370 nan 0.000 0.447 391 Y N 0.184 120.605 120.300 0.201 0.000 2.274 391 Y HA -0.225 4.325 4.550 -0.000 0.000 0.290 391 Y C 2.411 178.430 175.900 0.198 0.000 1.145 391 Y CA 2.038 60.249 58.100 0.185 0.000 1.203 391 Y CB -0.215 38.444 38.460 0.333 0.000 0.984 391 Y HN 0.129 nan 8.280 nan 0.000 0.533 392 H N -0.711 118.533 119.070 0.290 0.000 2.265 392 H HA -0.087 4.469 4.556 -0.000 0.000 0.305 392 H C 1.272 176.641 175.328 0.068 0.000 1.054 392 H CA 2.168 58.285 56.048 0.114 0.000 1.296 392 H CB -0.990 28.666 29.762 -0.176 0.000 1.395 392 H HN 0.290 nan 8.280 nan 0.000 0.502 393 F N 0.118 120.057 119.950 -0.018 0.000 2.733 393 F HA 0.127 4.654 4.527 -0.000 0.000 0.301 393 F C -0.273 175.471 175.800 -0.093 0.000 1.240 393 F CA -0.489 57.434 58.000 -0.128 0.000 1.432 393 F CB 0.157 39.151 39.000 -0.010 0.000 1.089 393 F HN 0.040 nan 8.300 nan 0.000 0.533 414 F N 3.034 123.025 119.950 0.069 0.000 2.325 414 F HA 0.376 4.903 4.527 -0.000 0.000 0.369 414 F C -0.166 175.595 175.800 -0.065 0.000 1.095 414 F CA -1.288 56.701 58.000 -0.019 0.000 1.082 414 F CB 0.598 39.498 39.000 -0.166 0.000 1.289 414 F HN 0.688 nan 8.300 nan 0.000 0.462 415 D N 3.161 123.612 120.400 0.086 0.000 2.104 415 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 415 D C 0.157 176.342 176.300 -0.192 0.000 0.994 415 D CA 1.873 55.851 54.000 -0.037 0.000 0.830 415 D CB 0.093 40.916 40.800 0.038 0.000 0.959 415 D HN 0.611 nan 8.370 nan 0.000 0.452 416 K N -1.788 118.412 120.400 -0.334 0.000 2.625 416 K HA 0.191 4.511 4.320 -0.000 0.000 0.284 416 K C -0.165 176.157 176.600 -0.463 0.000 0.984 416 K CA -0.820 55.249 56.287 -0.364 0.000 0.865 416 K CB 1.370 33.757 32.500 -0.188 0.000 1.468 416 K HN -0.173 nan 8.250 nan 0.000 0.407 417 Q N 0.850 120.405 119.800 -0.409 0.000 2.204 417 Q HA 0.065 4.405 4.340 -0.000 0.000 0.198 417 Q C 0.917 176.884 176.000 -0.056 0.000 0.946 417 Q CA 1.846 57.520 55.803 -0.215 0.000 0.859 417 Q CB -0.149 28.489 28.738 -0.167 0.000 0.946 417 Q HN 0.974 nan 8.270 nan 0.000 0.474 418 G N 0.582 109.308 108.800 -0.123 0.000 2.565 418 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.295 418 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.295 418 G C 0.455 175.290 174.900 -0.108 0.000 1.165 418 G CA 0.525 45.478 45.100 -0.244 0.000 0.977 418 G HN 0.456 nan 8.290 nan 0.000 0.546 419 F N 2.237 122.192 119.950 0.009 0.000 2.746 419 F HA 0.281 4.807 4.527 -0.000 0.000 0.297 419 F C 1.833 177.582 175.800 -0.084 0.000 1.113 419 F CA -0.104 57.832 58.000 -0.107 0.000 1.367 419 F CB 0.166 39.025 39.000 -0.235 0.000 1.111 419 F HN 0.074 nan 8.300 nan 0.000 0.590 420 R N 0.516 121.135 120.500 0.200 0.000 2.585 420 R HA -0.027 4.313 4.340 -0.000 0.000 0.275 420 R C 0.475 176.925 176.300 0.249 0.000 1.018 420 R CA -0.080 56.147 56.100 0.212 0.000 1.072 420 R CB 0.158 30.584 30.300 0.210 0.000 0.953 420 R HN 0.109 nan 8.270 nan 0.000 0.419 421 F N 1.369 121.407 119.950 0.148 0.000 2.113 421 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 421 F C 0.921 176.817 175.800 0.159 0.000 1.103 421 F CA 1.310 59.406 58.000 0.160 0.000 1.248 421 F CB 0.105 39.149 39.000 0.072 0.000 0.999 421 F HN 0.528 nan 8.300 nan 0.000 0.475 422 E N -0.820 119.566 120.200 0.310 0.000 2.330 422 E HA 0.545 4.895 4.350 -0.000 0.000 0.256 422 E C 0.674 177.382 176.600 0.180 0.000 1.146 422 E CA -0.024 56.503 56.400 0.212 0.000 0.945 422 E CB 0.093 29.880 29.700 0.145 0.000 1.182 422 E HN 0.244 nan 8.360 nan 0.000 0.480 423 G N -0.619 108.274 108.800 0.154 0.000 2.508 423 G HA2 0.062 4.021 3.960 -0.000 0.000 0.220 423 G HA3 0.062 4.021 3.960 -0.000 0.000 0.220 423 G C -1.003 173.980 174.900 0.138 0.000 1.287 423 G CA -0.297 44.861 45.100 0.096 0.000 0.916 423 G HN 0.922 nan 8.290 nan 0.000 0.574 424 F N -2.589 117.490 119.950 0.214 0.000 2.688 424 F HA 0.731 5.258 4.527 -0.000 0.000 0.308 424 F C -2.810 172.888 175.800 -0.170 0.000 1.117 424 F CA -2.092 55.909 58.000 0.001 0.000 0.976 424 F CB 1.136 40.130 39.000 -0.009 0.000 1.291 424 F HN 0.573 nan 8.300 nan 0.000 0.439 425 P HA 0.293 nan 4.420 nan 0.000 0.279 425 P C -0.398 176.873 177.300 -0.049 0.000 1.239 425 P CA 0.053 63.083 63.100 -0.117 0.000 0.789 425 P CB 1.722 33.340 31.700 -0.135 0.000 0.933 426 T N -0.874 113.598 114.554 -0.137 0.000 2.876 426 T HA 0.356 4.706 4.350 -0.000 0.000 0.277 426 T C 1.135 175.879 174.700 0.073 0.000 0.997 426 T CA -0.411 61.668 62.100 -0.035 0.000 0.966 426 T CB -0.035 68.732 68.868 -0.169 0.000 1.312 426 T HN 0.018 nan 8.240 nan 0.000 0.598 427 F N 0.646 120.445 119.950 -0.250 0.000 2.161 427 F HA 0.095 4.622 4.527 -0.000 0.000 0.300 427 F C 2.517 177.996 175.800 -0.534 0.000 1.089 427 F CA 0.994 58.796 58.000 -0.330 0.000 1.282 427 F CB -1.138 37.684 39.000 -0.296 0.000 1.010 427 F HN 0.584 nan 8.300 nan 0.000 0.485 428 K N 0.844 121.020 120.400 -0.373 0.000 2.044 428 K HA -0.206 4.113 4.320 -0.000 0.000 0.210 428 K C 1.719 178.167 176.600 -0.254 0.000 1.049 428 K CA 2.138 58.153 56.287 -0.454 0.000 0.927 428 K CB -0.490 31.866 32.500 -0.240 0.000 0.713 428 K HN 0.105 nan 8.250 nan 0.000 0.443 429 D N 0.081 120.376 120.400 -0.175 0.000 2.087 429 D HA -0.181 4.459 4.640 -0.000 0.000 0.192 429 D C 1.910 178.157 176.300 -0.087 0.000 0.993 429 D CA 1.704 55.627 54.000 -0.128 0.000 0.828 429 D CB -0.650 40.068 40.800 -0.137 0.000 0.968 429 D HN 0.364 nan 8.370 nan 0.000 0.448 430 A N 1.059 123.854 122.820 -0.043 0.000 1.896 430 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 430 A C 2.373 180.063 177.584 0.177 0.000 1.206 430 A CA 1.731 53.850 52.037 0.136 0.000 0.647 430 A CB -1.053 17.947 19.000 0.000 0.000 0.828 430 A HN 0.201 nan 8.150 nan 0.000 0.455 431 I N 0.197 120.740 120.570 -0.045 0.000 2.163 431 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 431 I C 2.343 178.495 176.117 0.059 0.000 1.085 431 I CA 1.532 62.817 61.300 -0.026 0.000 1.347 431 I CB -0.205 37.688 38.000 -0.178 0.000 1.044 431 I HN 0.432 nan 8.210 nan 0.000 0.408 432 I N -1.014 119.542 120.570 -0.024 0.000 2.179 432 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 432 I C 2.424 178.547 176.117 0.010 0.000 1.088 432 I CA 0.899 62.166 61.300 -0.054 0.000 1.357 432 I CB -0.784 37.115 38.000 -0.168 0.000 1.051 432 I HN 0.239 nan 8.210 nan 0.000 0.409 433 L N 1.189 122.424 121.223 0.020 0.000 1.944 433 L HA -0.292 4.048 4.340 -0.000 0.000 0.218 433 L C 2.541 179.512 176.870 0.169 0.000 1.075 433 L CA 2.189 57.037 54.840 0.013 0.000 0.767 433 L CB -1.389 40.568 42.059 -0.171 0.000 0.890 433 L HN 0.187 nan 8.230 nan 0.000 0.434 434 H N -0.640 118.571 119.070 0.235 0.000 2.272 434 H HA -0.278 4.278 4.556 -0.000 0.000 0.289 434 H C 2.437 177.837 175.328 0.120 0.000 1.100 434 H CA 2.722 58.897 56.048 0.212 0.000 1.209 434 H CB -0.097 29.745 29.762 0.135 0.000 1.348 434 H HN 0.200 nan 8.280 nan 0.000 0.481 435 R N -0.335 120.301 120.500 0.227 0.000 2.139 435 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 435 R C 2.222 178.586 176.300 0.106 0.000 1.145 435 R CA 1.333 57.512 56.100 0.132 0.000 0.976 435 R CB -0.377 29.973 30.300 0.083 0.000 0.866 435 R HN 0.349 nan 8.270 nan 0.000 0.449 436 L N -0.400 120.884 121.223 0.100 0.000 2.240 436 L HA 0.094 4.433 4.340 -0.000 0.000 0.211 436 L C 1.575 178.517 176.870 0.120 0.000 1.106 436 L CA 1.461 56.359 54.840 0.096 0.000 0.793 436 L CB 0.005 42.116 42.059 0.087 0.000 0.927 436 L HN 0.137 nan 8.230 nan 0.000 0.446 437 I N -0.322 120.333 120.570 0.140 0.000 2.500 437 I HA -0.164 4.006 4.170 -0.000 0.000 0.252 437 I C 1.941 178.233 176.117 0.291 0.000 1.142 437 I CA 1.026 62.443 61.300 0.195 0.000 1.451 437 I CB -0.294 37.825 38.000 0.199 0.000 1.093 437 I HN 0.251 nan 8.210 nan 0.000 0.430 438 D N 0.931 121.456 120.400 0.209 0.000 2.149 438 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 438 D C 2.228 178.644 176.300 0.194 0.000 0.990 438 D CA 1.395 55.510 54.000 0.191 0.000 0.839 438 D CB 0.065 40.925 40.800 0.099 0.000 0.948 438 D HN 0.313 nan 8.370 nan 0.000 0.460 439 A N -0.024 122.881 122.820 0.142 0.000 1.849 439 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 439 A C 2.518 180.158 177.584 0.093 0.000 1.202 439 A CA 2.402 54.501 52.037 0.103 0.000 0.629 439 A CB -1.154 17.900 19.000 0.090 0.000 0.834 439 A HN 0.163 nan 8.150 nan 0.000 0.447 440 V N -1.033 118.928 119.914 0.079 0.000 2.233 440 V HA -0.366 3.754 4.120 -0.000 0.000 0.252 440 V C 2.355 178.395 176.094 -0.090 0.000 1.063 440 V CA 2.587 64.870 62.300 -0.030 0.000 1.032 440 V CB -1.400 30.326 31.823 -0.161 0.000 0.645 440 V HN 0.531 nan 8.190 nan 0.000 0.446 441 F N -0.154 119.783 119.950 -0.023 0.000 2.102 441 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 441 F C 2.748 178.536 175.800 -0.019 0.000 1.105 441 F CA 2.011 59.992 58.000 -0.032 0.000 1.239 441 F CB -0.496 38.482 39.000 -0.036 0.000 0.991 441 F HN -0.100 nan 8.300 nan 0.000 0.474 442 R N -0.153 120.451 120.500 0.173 0.000 2.080 442 R HA -0.200 4.139 4.340 -0.000 0.000 0.236 442 R C 2.607 178.938 176.300 0.052 0.000 1.137 442 R CA 1.654 57.809 56.100 0.092 0.000 0.943 442 R CB -0.819 29.524 30.300 0.072 0.000 0.846 442 R HN 0.243 nan 8.270 nan 0.000 0.431 443 S N 0.795 116.517 115.700 0.037 0.000 2.372 443 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 443 S C 1.660 176.253 174.600 -0.011 0.000 1.044 443 S CA 2.241 60.444 58.200 0.005 0.000 1.050 443 S CB -0.430 62.766 63.200 -0.007 0.000 0.901 443 S HN 0.489 nan 8.310 nan 0.000 0.447 444 D N 0.492 120.877 120.400 -0.026 0.000 2.097 444 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 444 D C 2.100 178.396 176.300 -0.008 0.000 0.984 444 D CA 1.693 55.671 54.000 -0.036 0.000 0.826 444 D CB -0.525 40.233 40.800 -0.070 0.000 0.973 444 D HN 0.464 nan 8.370 nan 0.000 0.460 445 K N 0.111 120.520 120.400 0.015 0.000 1.987 445 K HA -0.196 4.124 4.320 -0.000 0.000 0.216 445 K C 2.103 178.711 176.600 0.013 0.000 1.051 445 K CA 1.683 57.984 56.287 0.023 0.000 0.942 445 K CB -0.194 32.331 32.500 0.042 0.000 0.722 445 K HN 0.211 nan 8.250 nan 0.000 0.444 446 E N 0.327 120.536 120.200 0.015 0.000 2.463 446 E HA -0.153 4.197 4.350 -0.000 0.000 0.201 446 E C -0.343 176.258 176.600 0.001 0.000 1.045 446 E CA 0.366 56.771 56.400 0.009 0.000 0.872 446 E CB 0.081 29.789 29.700 0.012 0.000 0.797 446 E HN 0.281 nan 8.360 nan 0.000 0.538 447 E N 0.429 120.627 120.200 -0.004 0.000 2.320 447 E HA -0.211 4.139 4.350 -0.000 0.000 0.234 447 E C -0.861 175.731 176.600 -0.012 0.000 1.183 447 E CA 0.761 57.154 56.400 -0.010 0.000 0.713 447 E CB -0.676 29.019 29.700 -0.008 0.000 1.226 447 E HN 0.035 nan 8.360 nan 0.000 0.382 448 K N -0.856 119.536 120.400 -0.013 0.000 2.509 448 K HA 0.496 4.815 4.320 -0.000 0.000 0.266 448 K C -0.961 175.626 176.600 -0.022 0.000 0.987 448 K CA -0.771 55.508 56.287 -0.014 0.000 0.868 448 K CB 2.027 34.524 32.500 -0.004 0.000 1.421 448 K HN -0.067 nan 8.250 nan 0.000 0.444 449 T N 2.775 117.315 114.554 -0.023 0.000 2.770 449 T HA 0.417 4.767 4.350 -0.000 0.000 0.297 449 T C -0.476 174.216 174.700 -0.013 0.000 0.997 449 T CA -0.582 61.498 62.100 -0.033 0.000 0.949 449 T CB -0.040 68.803 68.868 -0.041 0.000 0.941 449 T HN 0.267 nan 8.240 nan 0.000 0.457 450 L N 2.317 123.536 121.223 -0.008 0.000 2.334 450 L HA 0.676 5.016 4.340 -0.000 0.000 0.272 450 L C 0.175 177.060 176.870 0.025 0.000 1.020 450 L CA -1.310 53.537 54.840 0.012 0.000 0.812 450 L CB 0.872 42.943 42.059 0.020 0.000 1.264 450 L HN 0.398 nan 8.230 nan 0.000 0.439 451 D N 0.801 121.223 120.400 0.036 0.000 2.317 451 D HA 0.263 4.903 4.640 -0.000 0.000 0.252 451 D C -0.253 176.086 176.300 0.066 0.000 1.174 451 D CA -0.291 53.742 54.000 0.055 0.000 0.866 451 D CB 1.444 42.276 40.800 0.052 0.000 1.127 451 D HN 0.285 nan 8.370 nan 0.000 0.467 452 V N 3.823 123.794 119.914 0.095 0.000 2.908 452 V HA 0.101 4.221 4.120 -0.000 0.000 0.369 452 V C 0.982 177.142 176.094 0.109 0.000 1.259 452 V CA 0.136 62.496 62.300 0.100 0.000 1.406 452 V CB -0.249 31.653 31.823 0.132 0.000 1.475 452 V HN 0.693 nan 8.190 nan 0.000 0.587 453 S N -1.198 114.556 115.700 0.090 0.000 2.561 453 S HA 0.316 4.786 4.470 -0.000 0.000 0.245 453 S C 0.939 175.573 174.600 0.057 0.000 1.001 453 S CA -0.361 57.893 58.200 0.089 0.000 1.002 453 S CB 0.453 63.711 63.200 0.097 0.000 0.805 453 S HN 0.412 nan 8.310 nan 0.000 0.458 454 K N 1.497 121.919 120.400 0.036 0.000 2.443 454 K HA 0.404 4.724 4.320 -0.000 0.000 0.200 454 K C 1.650 178.250 176.600 -0.000 0.000 1.278 454 K CA 0.614 56.916 56.287 0.025 0.000 0.925 454 K CB -0.457 32.061 32.500 0.029 0.000 1.225 454 K HN 0.383 nan 8.250 nan 0.000 0.514 455 I N 1.240 121.804 120.570 -0.011 0.000 2.161 455 I HA -0.398 3.772 4.170 -0.000 0.000 0.246 455 I C 1.826 177.879 176.117 -0.106 0.000 1.048 455 I CA 2.080 63.354 61.300 -0.044 0.000 1.314 455 I CB -0.758 37.222 38.000 -0.033 0.000 1.014 455 I HN 0.133 nan 8.210 nan 0.000 0.418 456 M N 0.629 120.117 119.600 -0.186 0.000 2.623 456 M HA 0.130 4.610 4.480 -0.000 0.000 0.258 456 M C 1.055 177.322 176.300 -0.054 0.000 1.067 456 M CA 1.252 56.422 55.300 -0.217 0.000 1.068 456 M CB -1.840 30.639 32.600 -0.202 0.000 1.409 456 M HN 0.407 nan 8.290 nan 0.000 0.504 457 I N 0.000 120.562 120.570 -0.014 0.000 2.984 457 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 457 I CA 0.000 61.314 61.300 0.023 0.000 1.566 457 I CB 0.000 38.015 38.000 0.025 0.000 1.214 457 I HN 0.000 nan 8.210 nan 0.000 0.494