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 2fmo_1_B DATA FIRST_RESID 14 DATA SEQUENCE QSLAEVQGQI NVSFEFFPPR TSEMEQTLWN SIDRLSSLKP KFVSVTYGAN DATA SEQUENCE SGERDRTHSI IKGIKDRTGL EAAPHLTCID ATPDELRTIA RDYWNNGIRH DATA SEQUENCE IVALRGDLPX XXXXPEMYAS DLVTLLKEVA DFDISVAAYP EVHPEAKSAQ DATA SEQUENCE ADLLNLKRKV DAGVNRAITQ FFFDVESYLR FRDRCVSAGI DVEIIPGILP DATA SEQUENCE VSNFKQAKKF ADMTNVRIPA WMAQMFDGLD DDAETRKLVG ANIAMDMVKI DATA SEQUENCE LSREGVKDFH FYTLNRAEMS YAICHTLGVR P 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.004 176.000 0.006 0.000 1.003 14 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 14 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 15 S N 0.943 116.650 115.700 0.012 0.000 2.359 15 S HA 0.220 4.690 4.470 0.001 0.000 0.223 15 S C 2.445 177.055 174.600 0.016 0.000 1.039 15 S CA 3.833 62.043 58.200 0.017 0.000 1.042 15 S CB -1.249 61.965 63.200 0.025 0.000 0.915 15 S HN 1.875 nan 8.310 nan 0.000 0.439 16 L N 0.331 121.562 121.223 0.013 0.000 2.191 16 L HA 0.433 4.774 4.340 0.001 0.000 0.212 16 L C 2.922 179.784 176.870 -0.014 0.000 1.103 16 L CA 2.391 57.233 54.840 0.004 0.000 0.769 16 L CB -2.050 40.008 42.059 -0.002 0.000 0.908 16 L HN 0.762 nan 8.230 nan 0.000 0.438 17 A N -0.425 122.387 122.820 -0.013 0.000 1.874 17 A HA 0.126 4.447 4.320 0.001 0.000 0.214 17 A C 2.416 179.990 177.584 -0.017 0.000 1.189 17 A CA 1.843 53.866 52.037 -0.023 0.000 0.615 17 A CB -0.780 18.211 19.000 -0.015 0.000 0.830 17 A HN 0.915 nan 8.150 nan 0.000 0.443 18 E N -0.809 119.388 120.200 -0.005 0.000 2.152 18 E HA -0.007 4.343 4.350 0.001 0.000 0.192 18 E C 2.001 178.602 176.600 0.003 0.000 0.983 18 E CA 1.285 57.684 56.400 -0.000 0.000 0.818 18 E CB -1.133 28.570 29.700 0.005 0.000 0.758 18 E HN 0.543 nan 8.360 nan 0.000 0.467 19 V N 0.739 120.658 119.914 0.008 0.000 3.241 19 V HA 0.074 4.194 4.120 0.001 0.000 0.269 19 V C 1.761 177.861 176.094 0.009 0.000 1.151 19 V CA 1.630 63.941 62.300 0.018 0.000 1.158 19 V CB -1.284 30.561 31.823 0.036 0.000 0.764 19 V HN 0.806 nan 8.190 nan 0.000 0.508 20 Q N 0.050 119.843 119.800 -0.012 0.000 2.262 20 Q HA 0.345 4.686 4.340 0.001 0.000 0.298 20 Q C 1.396 177.388 176.000 -0.012 0.000 1.083 20 Q CA 0.888 56.675 55.803 -0.028 0.000 0.962 20 Q CB -0.845 27.865 28.738 -0.047 0.000 1.104 20 Q HN 1.746 nan 8.270 nan 0.000 0.376 21 G N -0.085 108.709 108.800 -0.009 0.000 2.195 21 G HA2 0.010 3.970 3.960 0.001 0.000 0.224 21 G HA3 0.010 3.970 3.960 0.001 0.000 0.224 21 G C 0.816 175.726 174.900 0.017 0.000 0.990 21 G CA 0.896 45.997 45.100 0.003 0.000 0.639 21 G HN 1.925 nan 8.290 nan 0.000 0.514 22 Q N -0.151 119.664 119.800 0.026 0.000 2.198 22 Q HA 0.748 5.088 4.340 0.001 0.000 0.209 22 Q C 0.600 176.634 176.000 0.057 0.000 0.848 22 Q CA 0.545 56.370 55.803 0.037 0.000 0.974 22 Q CB 0.361 29.120 28.738 0.035 0.000 1.115 22 Q HN 0.671 nan 8.270 nan 0.000 0.494 23 I N 1.923 122.534 120.570 0.068 0.000 2.377 23 I HA 0.410 4.581 4.170 0.001 0.000 0.293 23 I C -0.761 175.413 176.117 0.095 0.000 0.987 23 I CA -1.298 60.071 61.300 0.115 0.000 1.185 23 I CB 1.452 39.544 38.000 0.153 0.000 1.341 23 I HN 0.210 nan 8.210 nan 0.000 0.455 24 N N 5.148 123.907 118.700 0.099 0.000 2.487 24 N HA 0.625 5.365 4.740 0.001 0.000 0.292 24 N C -0.494 175.048 175.510 0.053 0.000 1.108 24 N CA -0.262 52.823 53.050 0.058 0.000 0.956 24 N CB 2.835 41.350 38.487 0.047 0.000 1.176 24 N HN 0.461 nan 8.380 nan 0.000 0.484 25 V N -1.742 118.139 119.914 -0.055 0.000 3.078 25 V HA 0.885 5.005 4.120 0.001 0.000 0.311 25 V C -0.369 175.426 176.094 -0.499 0.000 1.138 25 V CA -0.902 61.282 62.300 -0.194 0.000 1.007 25 V CB 1.683 33.384 31.823 -0.202 0.000 1.045 25 V HN 0.756 nan 8.190 nan 0.000 0.432 26 S N 1.618 116.884 115.700 -0.722 0.000 2.546 26 S HA 0.885 5.356 4.470 0.001 0.000 0.274 26 S C -1.291 172.697 174.600 -1.019 0.000 1.121 26 S CA -0.619 57.005 58.200 -0.961 0.000 0.887 26 S CB 1.682 64.098 63.200 -1.305 0.000 1.094 26 S HN 0.802 nan 8.310 nan 0.000 0.474 27 F N 0.638 120.346 119.950 -0.403 0.000 2.520 27 F HA 0.595 5.122 4.527 0.001 0.000 0.322 27 F C 0.317 175.681 175.800 -0.726 0.000 1.103 27 F CA -0.644 57.024 58.000 -0.553 0.000 0.926 27 F CB 1.956 40.650 39.000 -0.509 0.000 1.154 27 F HN 0.759 nan 8.300 nan 0.000 0.453 28 E N 3.072 122.899 120.200 -0.622 0.000 2.166 28 E HA 0.577 4.928 4.350 0.001 0.000 0.275 28 E C -1.666 174.610 176.600 -0.540 0.000 0.941 28 E CA -0.393 55.779 56.400 -0.381 0.000 0.784 28 E CB 1.133 30.809 29.700 -0.040 0.000 1.115 28 E HN 0.481 nan 8.360 nan 0.000 0.399 29 F N 2.932 122.907 119.950 0.042 0.000 2.631 29 F HA 0.571 5.099 4.527 0.001 0.000 0.328 29 F C -0.410 175.386 175.800 -0.006 0.000 1.067 29 F CA -1.111 56.850 58.000 -0.065 0.000 0.969 29 F CB 1.140 40.022 39.000 -0.198 0.000 1.332 29 F HN 0.391 nan 8.300 nan 0.000 0.490 30 F N -1.075 118.956 119.950 0.135 0.000 2.576 30 F HA 0.791 5.319 4.527 0.001 0.000 0.313 30 F C -3.288 172.523 175.800 0.018 0.000 1.078 30 F CA -3.722 54.303 58.000 0.041 0.000 0.921 30 F CB 0.716 39.727 39.000 0.019 0.000 1.232 30 F HN 0.039 nan 8.300 nan 0.000 0.459 31 P HA 0.131 nan 4.420 nan 0.000 0.262 31 P C -2.419 174.996 177.300 0.192 0.000 1.199 31 P CA -0.434 62.752 63.100 0.143 0.000 0.763 31 P CB 0.040 31.849 31.700 0.182 0.000 0.790 32 P HA 0.077 nan 4.420 nan 0.000 0.269 32 P C 0.519 177.898 177.300 0.131 0.000 1.209 32 P CA 0.142 63.271 63.100 0.048 0.000 0.776 32 P CB 0.750 32.403 31.700 -0.079 0.000 0.876 33 R N 0.323 120.918 120.500 0.158 0.000 2.397 33 R HA 0.266 4.607 4.340 0.001 0.000 0.241 33 R C 1.187 177.539 176.300 0.085 0.000 0.914 33 R CA 1.056 57.227 56.100 0.118 0.000 1.071 33 R CB -0.730 29.639 30.300 0.116 0.000 1.116 33 R HN 0.784 nan 8.270 nan 0.000 0.524 34 T N -6.399 108.202 114.554 0.079 0.000 2.864 34 T HA 0.592 4.943 4.350 0.001 0.000 0.299 34 T C 1.394 176.126 174.700 0.054 0.000 1.166 34 T CA 0.256 62.392 62.100 0.060 0.000 1.007 34 T CB 1.432 70.332 68.868 0.054 0.000 1.219 34 T HN 0.232 nan 8.240 nan 0.000 0.506 35 S N 0.348 116.077 115.700 0.048 0.000 2.382 35 S HA -0.059 4.411 4.470 0.001 0.000 0.228 35 S C 1.712 176.338 174.600 0.043 0.000 1.027 35 S CA 1.812 60.042 58.200 0.049 0.000 0.991 35 S CB -0.820 62.404 63.200 0.040 0.000 0.823 35 S HN 0.820 nan 8.310 nan 0.000 0.469 36 E N 0.390 120.610 120.200 0.034 0.000 2.038 36 E HA -0.116 4.234 4.350 0.001 0.000 0.195 36 E C 1.951 178.560 176.600 0.014 0.000 1.000 36 E CA 1.416 57.830 56.400 0.025 0.000 0.803 36 E CB -0.319 29.395 29.700 0.024 0.000 0.750 36 E HN 0.650 nan 8.360 nan 0.000 0.448 37 M N 0.759 120.368 119.600 0.016 0.000 2.229 37 M HA -0.119 4.362 4.480 0.001 0.000 0.264 37 M C 1.890 178.142 176.300 -0.079 0.000 1.063 37 M CA 1.605 56.893 55.300 -0.020 0.000 1.114 37 M CB -0.103 32.513 32.600 0.026 0.000 1.387 37 M HN 0.145 nan 8.290 nan 0.000 0.420 38 E N -0.546 119.642 120.200 -0.019 0.000 2.051 38 E HA -0.255 4.096 4.350 0.001 0.000 0.192 38 E C 2.062 178.698 176.600 0.061 0.000 0.991 38 E CA 1.822 58.224 56.400 0.003 0.000 0.799 38 E CB -0.070 29.712 29.700 0.137 0.000 0.748 38 E HN 0.731 nan 8.360 nan 0.000 0.449 39 Q N 0.118 119.970 119.800 0.087 0.000 2.084 39 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 39 Q C 2.184 178.198 176.000 0.024 0.000 0.978 39 Q CA 2.047 57.913 55.803 0.106 0.000 0.844 39 Q CB -1.423 27.351 28.738 0.060 0.000 0.898 39 Q HN 0.358 nan 8.270 nan 0.000 0.426 40 T N 1.024 115.553 114.554 -0.041 0.000 2.684 40 T HA -0.128 4.222 4.350 0.001 0.000 0.267 40 T C 1.960 176.557 174.700 -0.171 0.000 1.036 40 T CA 1.452 63.503 62.100 -0.083 0.000 1.148 40 T CB -0.405 68.417 68.868 -0.077 0.000 0.863 40 T HN 0.463 nan 8.240 nan 0.000 0.436 41 L N -0.113 120.926 121.223 -0.306 0.000 2.012 41 L HA -0.027 4.314 4.340 0.001 0.000 0.210 41 L C 2.031 178.525 176.870 -0.628 0.000 1.073 41 L CA 1.709 56.210 54.840 -0.566 0.000 0.748 41 L CB -0.833 40.732 42.059 -0.823 0.000 0.891 41 L HN 0.407 nan 8.230 nan 0.000 0.431 42 W N -0.259 120.920 121.300 -0.202 0.000 2.402 42 W HA -0.122 4.538 4.660 0.001 0.000 0.286 42 W C 2.393 178.816 176.519 -0.160 0.000 1.221 42 W CA 0.642 57.875 57.345 -0.186 0.000 1.257 42 W CB -0.517 28.865 29.460 -0.130 0.000 1.120 42 W HN 0.232 nan 8.180 nan 0.000 0.551 43 N N 0.057 118.773 118.700 0.027 0.000 2.106 43 N HA -0.138 4.603 4.740 0.001 0.000 0.188 43 N C 1.703 177.167 175.510 -0.077 0.000 1.029 43 N CA 1.814 54.854 53.050 -0.017 0.000 0.848 43 N CB -1.009 37.459 38.487 -0.033 0.000 1.007 43 N HN -0.028 nan 8.380 nan 0.000 0.423 44 S N 1.088 116.709 115.700 -0.131 0.000 2.382 44 S HA 0.024 4.494 4.470 0.001 0.000 0.228 44 S C 2.092 176.600 174.600 -0.154 0.000 1.027 44 S CA 0.543 58.663 58.200 -0.134 0.000 0.991 44 S CB -0.158 62.980 63.200 -0.104 0.000 0.823 44 S HN 0.267 nan 8.310 nan 0.000 0.469 45 I N 1.742 122.156 120.570 -0.261 0.000 2.179 45 I HA -0.203 3.967 4.170 0.001 0.000 0.242 45 I C 2.034 178.121 176.117 -0.050 0.000 1.088 45 I CA 1.196 62.351 61.300 -0.241 0.000 1.357 45 I CB -0.416 37.390 38.000 -0.324 0.000 1.051 45 I HN 0.189 nan 8.210 nan 0.000 0.409 46 D N 0.439 120.834 120.400 -0.008 0.000 2.097 46 D HA -0.207 4.434 4.640 0.001 0.000 0.195 46 D C 2.190 178.491 176.300 0.002 0.000 0.989 46 D CA 1.172 55.182 54.000 0.017 0.000 0.827 46 D CB -0.280 40.531 40.800 0.019 0.000 0.966 46 D HN 0.128 nan 8.370 nan 0.000 0.456 47 R N 0.715 121.194 120.500 -0.036 0.000 2.073 47 R HA -0.018 4.322 4.340 0.001 0.000 0.234 47 R C 2.365 178.690 176.300 0.041 0.000 1.134 47 R CA 0.947 57.021 56.100 -0.044 0.000 0.952 47 R CB -0.649 29.565 30.300 -0.144 0.000 0.850 47 R HN 0.164 nan 8.270 nan 0.000 0.433 48 L N -0.169 121.027 121.223 -0.045 0.000 2.291 48 L HA -0.003 4.337 4.340 0.001 0.000 0.214 48 L C 2.716 179.590 176.870 0.007 0.000 1.120 48 L CA 1.157 55.897 54.840 -0.166 0.000 0.799 48 L CB -0.671 41.043 42.059 -0.576 0.000 0.925 48 L HN 0.448 nan 8.230 nan 0.000 0.446 49 S N 0.486 116.223 115.700 0.063 0.000 2.399 49 S HA -0.206 4.264 4.470 0.001 0.000 0.231 49 S C 2.190 176.860 174.600 0.117 0.000 1.022 49 S CA 1.732 60.002 58.200 0.117 0.000 0.983 49 S CB -0.473 62.783 63.200 0.094 0.000 0.803 49 S HN 0.475 nan 8.310 nan 0.000 0.480 50 S N 0.651 116.416 115.700 0.108 0.000 2.469 50 S HA 0.102 4.572 4.470 0.001 0.000 0.238 50 S C 1.522 176.186 174.600 0.107 0.000 0.998 50 S CA 0.712 58.977 58.200 0.109 0.000 0.957 50 S CB -0.507 62.771 63.200 0.129 0.000 0.764 50 S HN 0.557 nan 8.310 nan 0.000 0.514 51 L N 0.346 121.639 121.223 0.116 0.000 2.599 51 L HA 0.225 4.565 4.340 0.001 0.000 0.230 51 L C 1.521 178.462 176.870 0.119 0.000 1.141 51 L CA 0.438 55.333 54.840 0.091 0.000 0.877 51 L CB -1.298 40.818 42.059 0.095 0.000 1.009 51 L HN 0.549 nan 8.230 nan 0.000 0.447 52 K N 0.175 120.657 120.400 0.135 0.000 3.419 52 K HA -0.162 4.158 4.320 0.001 0.000 0.272 52 K C -2.161 174.512 176.600 0.122 0.000 0.973 52 K CA 0.762 57.122 56.287 0.121 0.000 0.749 52 K CB -3.114 29.436 32.500 0.084 0.000 1.403 52 K HN 0.380 nan 8.250 nan 0.000 0.456 53 P HA 0.116 nan 4.420 nan 0.000 0.269 53 P C 0.657 177.988 177.300 0.052 0.000 1.209 53 P CA -0.129 63.004 63.100 0.055 0.000 0.776 53 P CB 1.261 33.014 31.700 0.087 0.000 0.876 54 K N 1.579 121.981 120.400 0.004 0.000 2.103 54 K HA -0.120 4.201 4.320 0.001 0.000 0.207 54 K C 0.445 177.222 176.600 0.295 0.000 1.048 54 K CA 1.302 57.673 56.287 0.140 0.000 0.930 54 K CB -0.140 32.470 32.500 0.184 0.000 0.716 54 K HN 0.630 nan 8.250 nan 0.000 0.444 55 F N -2.682 117.335 119.950 0.113 0.000 2.807 55 F HA 0.410 4.937 4.527 0.001 0.000 0.316 55 F C -1.366 174.530 175.800 0.161 0.000 1.162 55 F CA -1.568 56.524 58.000 0.154 0.000 0.910 55 F CB 0.986 40.109 39.000 0.204 0.000 1.314 55 F HN -0.245 nan 8.300 nan 0.000 0.454 56 V N -0.159 119.963 119.914 0.348 0.000 3.001 56 V HA 0.972 5.092 4.120 0.001 0.000 0.314 56 V C -0.675 175.674 176.094 0.425 0.000 1.099 56 V CA -0.303 62.172 62.300 0.292 0.000 0.989 56 V CB 1.086 33.194 31.823 0.475 0.000 1.040 56 V HN 1.565 nan 8.190 nan 0.000 0.434 57 S N 1.158 117.076 115.700 0.364 0.000 2.599 57 S HA 0.898 5.368 4.470 0.001 0.000 0.287 57 S C -1.096 173.639 174.600 0.226 0.000 1.105 57 S CA -0.729 57.691 58.200 0.366 0.000 0.899 57 S CB 1.872 65.427 63.200 0.591 0.000 1.100 57 S HN 1.323 nan 8.310 nan 0.000 0.482 58 V N 2.715 122.686 119.914 0.094 0.000 2.483 58 V HA 0.540 4.661 4.120 0.001 0.000 0.297 58 V C 0.753 176.681 176.094 -0.276 0.000 1.027 58 V CA -0.435 61.862 62.300 -0.005 0.000 0.855 58 V CB 1.421 33.305 31.823 0.101 0.000 0.995 58 V HN 1.189 nan 8.190 nan 0.000 0.424 59 T N 1.699 116.038 114.554 -0.358 0.000 2.748 59 T HA 0.385 4.735 4.350 0.001 0.000 0.304 59 T C -0.688 174.071 174.700 0.099 0.000 1.041 59 T CA -0.046 61.870 62.100 -0.307 0.000 1.033 59 T CB 0.844 69.664 68.868 -0.080 0.000 0.995 59 T HN 0.786 nan 8.240 nan 0.000 0.536 60 Y N -0.228 120.110 120.300 0.064 0.000 2.307 60 Y HA 0.514 5.065 4.550 0.001 0.000 0.323 60 Y C -0.091 175.862 175.900 0.089 0.000 1.100 60 Y CA -1.101 57.057 58.100 0.097 0.000 1.140 60 Y CB 0.904 39.440 38.460 0.126 0.000 1.159 60 Y HN 1.096 nan 8.280 nan 0.000 0.436 61 G N 4.480 112.926 108.800 -0.591 0.000 2.335 61 G HA2 0.440 4.401 3.960 0.001 0.000 0.268 61 G HA3 0.440 4.401 3.960 0.001 0.000 0.268 61 G C -0.024 174.370 174.900 -0.843 0.000 1.228 61 G CA 0.054 44.837 45.100 -0.527 0.000 0.968 61 G HN 1.045 nan 8.290 nan 0.000 0.459 62 A N 3.807 126.358 122.820 -0.449 0.000 2.498 62 A HA 0.358 4.679 4.320 0.001 0.000 0.239 62 A C 1.231 178.722 177.584 -0.155 0.000 1.068 62 A CA 0.061 51.959 52.037 -0.233 0.000 0.766 62 A CB 0.024 19.002 19.000 -0.037 0.000 1.003 62 A HN 1.088 nan 8.150 nan 0.000 0.497 63 N N 0.267 118.944 118.700 -0.039 0.000 2.741 63 N HA -0.216 4.525 4.740 0.001 0.000 0.250 63 N C 0.930 176.425 175.510 -0.025 0.000 1.115 63 N CA 1.452 54.501 53.050 -0.003 0.000 0.724 63 N CB -1.637 36.843 38.487 -0.012 0.000 1.090 63 N HN 1.083 nan 8.380 nan 0.000 0.558 64 S N -1.607 114.053 115.700 -0.067 0.000 2.499 64 S HA 0.330 4.800 4.470 0.001 0.000 0.225 64 S C 1.538 176.175 174.600 0.063 0.000 1.050 64 S CA 1.233 59.406 58.200 -0.045 0.000 0.928 64 S CB 0.557 63.670 63.200 -0.144 0.000 0.803 64 S HN 1.073 nan 8.310 nan 0.000 0.506 65 G N 1.374 110.275 108.800 0.169 0.000 2.153 65 G HA2 -0.257 3.704 3.960 0.001 0.000 0.252 65 G HA3 -0.257 3.704 3.960 0.001 0.000 0.252 65 G C 0.118 175.140 174.900 0.204 0.000 0.994 65 G CA 0.503 45.717 45.100 0.190 0.000 0.698 65 G HN 0.626 nan 8.290 nan 0.000 0.521 66 E N -0.914 119.455 120.200 0.283 0.000 2.496 66 E HA 0.243 4.593 4.350 0.001 0.000 0.202 66 E C 1.836 178.647 176.600 0.351 0.000 1.021 66 E CA -0.457 56.091 56.400 0.247 0.000 1.015 66 E CB 0.268 30.068 29.700 0.166 0.000 1.102 66 E HN 0.426 nan 8.360 nan 0.000 0.452 67 R N 1.070 121.796 120.500 0.378 0.000 2.200 67 R HA -0.195 4.145 4.340 0.001 0.000 0.234 67 R C 1.849 178.232 176.300 0.138 0.000 1.127 67 R CA 2.049 58.214 56.100 0.109 0.000 0.989 67 R CB -0.267 29.891 30.300 -0.237 0.000 0.869 67 R HN 0.360 nan 8.270 nan 0.000 0.459 68 D N -0.769 119.717 120.400 0.144 0.000 2.144 68 D HA -0.152 4.489 4.640 0.001 0.000 0.200 68 D C 2.171 178.564 176.300 0.154 0.000 0.978 68 D CA 1.684 55.761 54.000 0.129 0.000 0.833 68 D CB -0.671 40.184 40.800 0.092 0.000 0.961 68 D HN 0.557 nan 8.370 nan 0.000 0.470 69 R N 0.064 120.665 120.500 0.169 0.000 2.081 69 R HA -0.056 4.285 4.340 0.001 0.000 0.235 69 R C 2.678 179.095 176.300 0.195 0.000 1.131 69 R CA 2.219 58.419 56.100 0.168 0.000 0.960 69 R CB -1.808 28.590 30.300 0.164 0.000 0.856 69 R HN 0.505 nan 8.270 nan 0.000 0.436 70 T N -0.632 114.063 114.554 0.235 0.000 2.674 70 T HA -0.184 4.167 4.350 0.001 0.000 0.265 70 T C 1.857 176.718 174.700 0.269 0.000 1.039 70 T CA 1.465 63.709 62.100 0.240 0.000 1.150 70 T CB -0.531 68.502 68.868 0.275 0.000 0.864 70 T HN 0.811 nan 8.240 nan 0.000 0.427 71 H N -0.021 119.154 119.070 0.175 0.000 2.421 71 H HA -0.049 4.508 4.556 0.001 0.000 0.298 71 H C 2.621 178.049 175.328 0.166 0.000 1.087 71 H CA 1.110 57.282 56.048 0.207 0.000 1.330 71 H CB 0.054 29.942 29.762 0.211 0.000 1.388 71 H HN 0.263 nan 8.280 nan 0.000 0.526 72 S N 0.126 115.964 115.700 0.230 0.000 2.344 72 S HA -0.132 4.338 4.470 0.001 0.000 0.217 72 S C 2.144 176.868 174.600 0.207 0.000 1.033 72 S CA 1.359 59.645 58.200 0.142 0.000 1.017 72 S CB -0.233 63.042 63.200 0.125 0.000 0.941 72 S HN 0.393 nan 8.310 nan 0.000 0.430 73 I N 2.470 123.175 120.570 0.225 0.000 2.248 73 I HA -0.174 3.996 4.170 0.001 0.000 0.248 73 I C 2.289 178.555 176.117 0.248 0.000 1.107 73 I CA 1.180 62.626 61.300 0.243 0.000 1.373 73 I CB -1.438 36.616 38.000 0.090 0.000 1.055 73 I HN 0.361 nan 8.210 nan 0.000 0.418 74 I N 1.394 122.101 120.570 0.228 0.000 2.127 74 I HA -0.316 3.855 4.170 0.001 0.000 0.241 74 I C 2.994 179.246 176.117 0.225 0.000 1.075 74 I CA 2.165 63.595 61.300 0.216 0.000 1.334 74 I CB -1.563 36.563 38.000 0.211 0.000 1.040 74 I HN 0.248 nan 8.210 nan 0.000 0.405 75 K N 1.085 121.633 120.400 0.247 0.000 2.032 75 K HA -0.135 4.185 4.320 0.001 0.000 0.209 75 K C 2.316 179.000 176.600 0.140 0.000 1.048 75 K CA 1.649 58.043 56.287 0.179 0.000 0.927 75 K CB -1.878 30.694 32.500 0.121 0.000 0.712 75 K HN 0.531 nan 8.250 nan 0.000 0.441 76 G N 0.753 109.655 108.800 0.170 0.000 2.442 76 G HA2 -0.166 3.794 3.960 0.001 0.000 0.219 76 G HA3 -0.166 3.794 3.960 0.001 0.000 0.219 76 G C 1.794 176.807 174.900 0.187 0.000 1.141 76 G CA 1.100 46.275 45.100 0.125 0.000 0.763 76 G HN 0.535 nan 8.290 nan 0.000 0.554 77 I N 1.110 121.864 120.570 0.307 0.000 2.353 77 I HA -0.035 4.135 4.170 0.001 0.000 0.248 77 I C 3.372 179.588 176.117 0.166 0.000 1.119 77 I CA 1.462 62.924 61.300 0.270 0.000 1.417 77 I CB -0.177 37.949 38.000 0.210 0.000 1.078 77 I HN 0.292 nan 8.210 nan 0.000 0.421 78 K N 0.332 120.817 120.400 0.142 0.000 2.057 78 K HA -0.198 4.122 4.320 0.001 0.000 0.206 78 K C 1.657 178.301 176.600 0.074 0.000 1.050 78 K CA 2.001 58.352 56.287 0.107 0.000 0.935 78 K CB -0.978 31.584 32.500 0.104 0.000 0.715 78 K HN 0.282 nan 8.250 nan 0.000 0.439 79 D N -0.176 120.258 120.400 0.057 0.000 2.078 79 D HA -0.129 4.511 4.640 0.001 0.000 0.193 79 D C 1.998 178.301 176.300 0.005 0.000 0.990 79 D CA 1.286 55.297 54.000 0.018 0.000 0.827 79 D CB -0.230 40.562 40.800 -0.013 0.000 0.975 79 D HN 0.445 nan 8.370 nan 0.000 0.451 80 R N 0.179 120.677 120.500 -0.003 0.000 2.189 80 R HA -0.074 4.266 4.340 0.001 0.000 0.218 80 R C 1.327 177.645 176.300 0.031 0.000 1.074 80 R CA 1.685 57.776 56.100 -0.014 0.000 0.991 80 R CB 0.116 30.380 30.300 -0.060 0.000 0.883 80 R HN 0.375 nan 8.270 nan 0.000 0.457 81 T N -5.991 108.602 114.554 0.065 0.000 2.969 81 T HA 0.211 4.562 4.350 0.001 0.000 0.258 81 T C 1.154 175.899 174.700 0.075 0.000 0.962 81 T CA 0.533 62.678 62.100 0.075 0.000 0.903 81 T CB 0.814 69.745 68.868 0.104 0.000 1.177 81 T HN 0.250 nan 8.240 nan 0.000 0.511 82 G N 1.852 110.696 108.800 0.073 0.000 2.155 82 G HA2 -0.222 3.738 3.960 0.001 0.000 0.257 82 G HA3 -0.222 3.738 3.960 0.001 0.000 0.257 82 G C -0.035 174.917 174.900 0.088 0.000 0.983 82 G CA 0.526 45.668 45.100 0.069 0.000 0.676 82 G HN 0.678 nan 8.290 nan 0.000 0.528 83 L N 0.272 121.563 121.223 0.113 0.000 2.399 83 L HA 0.421 4.762 4.340 0.001 0.000 0.266 83 L C 1.048 178.010 176.870 0.155 0.000 1.114 83 L CA -0.699 54.226 54.840 0.142 0.000 0.804 83 L CB 1.039 43.202 42.059 0.174 0.000 1.146 83 L HN 0.340 nan 8.230 nan 0.000 0.451 84 E N 1.861 122.168 120.200 0.178 0.000 2.351 84 E HA 0.306 4.657 4.350 0.001 0.000 0.266 84 E C -0.903 175.835 176.600 0.231 0.000 1.031 84 E CA -0.473 56.040 56.400 0.188 0.000 0.911 84 E CB 0.903 30.736 29.700 0.221 0.000 0.986 84 E HN 0.601 nan 8.360 nan 0.000 0.446 85 A N 3.870 126.793 122.820 0.172 0.000 2.303 85 A HA 0.657 4.978 4.320 0.001 0.000 0.320 85 A C -0.717 176.909 177.584 0.070 0.000 1.192 85 A CA -0.332 51.807 52.037 0.169 0.000 0.821 85 A CB 1.490 20.586 19.000 0.159 0.000 1.188 85 A HN 0.662 nan 8.150 nan 0.000 0.492 86 A N 4.959 127.802 122.820 0.038 0.000 2.287 86 A HA 0.808 5.129 4.320 0.001 0.000 0.317 86 A C -2.737 174.828 177.584 -0.032 0.000 1.220 86 A CA -1.736 50.204 52.037 -0.162 0.000 0.835 86 A CB 0.649 19.261 19.000 -0.647 0.000 1.180 86 A HN 0.589 nan 8.150 nan 0.000 0.500 87 P HA 0.211 nan 4.420 nan 0.000 0.281 87 P C -0.901 176.461 177.300 0.103 0.000 1.249 87 P CA -0.084 62.989 63.100 -0.043 0.000 0.810 87 P CB 0.657 32.170 31.700 -0.313 0.000 1.008 88 H N 1.362 120.446 119.070 0.025 0.000 2.552 88 H HA 0.350 4.906 4.556 0.001 0.000 0.311 88 H C -0.430 174.962 175.328 0.106 0.000 1.071 88 H CA -0.769 55.321 56.048 0.070 0.000 1.307 88 H CB 1.222 31.072 29.762 0.147 0.000 1.416 88 H HN 0.249 nan 8.280 nan 0.000 0.464 89 L N 4.083 125.396 121.223 0.150 0.000 2.333 89 L HA 0.253 4.594 4.340 0.001 0.000 0.280 89 L C 0.084 177.037 176.870 0.138 0.000 1.004 89 L CA -0.368 54.543 54.840 0.119 0.000 0.820 89 L CB 1.529 43.619 42.059 0.051 0.000 1.247 89 L HN 0.650 nan 8.230 nan 0.000 0.416 90 T N 0.215 114.894 114.554 0.209 0.000 2.945 90 T HA 0.423 4.773 4.350 0.001 0.000 0.286 90 T C 0.911 175.683 174.700 0.120 0.000 1.025 90 T CA -0.168 62.044 62.100 0.186 0.000 1.039 90 T CB 1.280 70.306 68.868 0.264 0.000 1.068 90 T HN 0.828 nan 8.240 nan 0.000 0.497 91 C N 0.701 120.045 119.300 0.074 0.000 3.364 91 C HA 0.416 4.876 4.460 0.001 0.000 0.340 91 C C 2.159 177.158 174.990 0.016 0.000 1.336 91 C CA -0.350 58.689 59.018 0.035 0.000 1.778 91 C CB -1.705 26.042 27.740 0.010 0.000 2.398 91 C HN 0.827 nan 8.230 nan 0.000 0.667 92 I N 4.086 124.665 120.570 0.015 0.000 2.530 92 I HA -0.106 4.065 4.170 0.001 0.000 0.257 92 I C 1.513 177.636 176.117 0.010 0.000 1.179 92 I CA 1.917 63.208 61.300 -0.015 0.000 1.440 92 I CB -0.270 37.721 38.000 -0.016 0.000 1.087 92 I HN 0.579 nan 8.210 nan 0.000 0.440 93 D N -0.639 119.793 120.400 0.054 0.000 2.538 93 D HA 0.410 5.050 4.640 0.001 0.000 0.231 93 D C 0.158 176.496 176.300 0.062 0.000 1.229 93 D CA 0.141 54.181 54.000 0.066 0.000 0.828 93 D CB -0.017 40.849 40.800 0.111 0.000 1.035 93 D HN 0.221 nan 8.370 nan 0.000 0.495 94 A N 0.036 122.878 122.820 0.037 0.000 2.594 94 A HA 0.684 5.005 4.320 0.001 0.000 0.291 94 A C -0.175 177.411 177.584 0.004 0.000 1.105 94 A CA -0.556 51.493 52.037 0.019 0.000 0.694 94 A CB 1.284 20.291 19.000 0.012 0.000 1.291 94 A HN 0.150 nan 8.150 nan 0.000 0.410 95 T N -1.268 113.285 114.554 -0.002 0.000 2.934 95 T HA 0.573 4.924 4.350 0.001 0.000 0.283 95 T C -2.138 172.558 174.700 -0.008 0.000 1.005 95 T CA -1.651 60.446 62.100 -0.006 0.000 1.041 95 T CB 1.197 70.062 68.868 -0.005 0.000 1.042 95 T HN 0.196 nan 8.240 nan 0.000 0.505 96 P HA -0.069 nan 4.420 nan 0.000 0.217 96 P C 0.514 177.810 177.300 -0.006 0.000 1.148 96 P CA 1.151 64.247 63.100 -0.006 0.000 0.828 96 P CB -0.023 31.675 31.700 -0.004 0.000 0.783 97 D N -0.940 119.456 120.400 -0.006 0.000 2.103 97 D HA -0.120 4.520 4.640 0.001 0.000 0.199 97 D C 1.903 178.197 176.300 -0.011 0.000 0.978 97 D CA 0.895 54.891 54.000 -0.006 0.000 0.829 97 D CB -0.419 40.378 40.800 -0.005 0.000 0.981 97 D HN 0.270 nan 8.370 nan 0.000 0.464 98 E N 0.570 120.761 120.200 -0.014 0.000 2.038 98 E HA -0.172 4.179 4.350 0.001 0.000 0.195 98 E C 2.254 178.833 176.600 -0.035 0.000 1.000 98 E CA 0.677 57.063 56.400 -0.024 0.000 0.803 98 E CB -0.219 29.468 29.700 -0.021 0.000 0.750 98 E HN 0.258 nan 8.360 nan 0.000 0.448 99 L N 0.681 121.887 121.223 -0.028 0.000 2.021 99 L HA -0.271 4.069 4.340 0.001 0.000 0.215 99 L C 2.670 179.526 176.870 -0.023 0.000 1.074 99 L CA 1.549 56.371 54.840 -0.030 0.000 0.760 99 L CB -0.500 41.548 42.059 -0.017 0.000 0.889 99 L HN 0.104 nan 8.230 nan 0.000 0.433 100 R N -0.900 119.594 120.500 -0.009 0.000 2.081 100 R HA -0.115 4.225 4.340 0.001 0.000 0.235 100 R C 2.293 178.599 176.300 0.009 0.000 1.131 100 R CA 1.792 57.898 56.100 0.010 0.000 0.960 100 R CB -0.702 29.603 30.300 0.009 0.000 0.856 100 R HN 0.366 nan 8.270 nan 0.000 0.436 101 T N 1.527 116.074 114.554 -0.012 0.000 2.708 101 T HA -0.094 4.256 4.350 0.001 0.000 0.266 101 T C 1.933 176.599 174.700 -0.055 0.000 1.037 101 T CA 1.211 63.300 62.100 -0.020 0.000 1.146 101 T CB -0.146 68.707 68.868 -0.025 0.000 0.865 101 T HN 0.145 nan 8.240 nan 0.000 0.435 102 I N 1.243 121.748 120.570 -0.108 0.000 2.286 102 I HA -0.172 3.998 4.170 0.001 0.000 0.248 102 I C 2.883 178.828 176.117 -0.287 0.000 1.115 102 I CA 1.004 62.144 61.300 -0.266 0.000 1.392 102 I CB -0.449 37.388 38.000 -0.271 0.000 1.065 102 I HN 0.197 nan 8.210 nan 0.000 0.418 103 A N 1.064 123.859 122.820 -0.043 0.000 1.902 103 A HA -0.243 4.078 4.320 0.001 0.000 0.217 103 A C 2.700 180.496 177.584 0.353 0.000 1.181 103 A CA 2.369 54.509 52.037 0.171 0.000 0.623 103 A CB -0.977 18.101 19.000 0.129 0.000 0.818 103 A HN 0.398 nan 8.150 nan 0.000 0.443 104 R N 0.122 120.740 120.500 0.197 0.000 2.073 104 R HA -0.179 4.162 4.340 0.001 0.000 0.234 104 R C 1.794 178.230 176.300 0.226 0.000 1.134 104 R CA 2.070 58.293 56.100 0.205 0.000 0.952 104 R CB -1.717 28.642 30.300 0.098 0.000 0.850 104 R HN 0.617 nan 8.270 nan 0.000 0.433 105 D N -0.481 119.980 120.400 0.100 0.000 2.123 105 D HA -0.133 4.507 4.640 0.001 0.000 0.196 105 D C 1.807 178.216 176.300 0.182 0.000 0.992 105 D CA 1.427 55.477 54.000 0.084 0.000 0.833 105 D CB -0.407 40.375 40.800 -0.031 0.000 0.954 105 D HN 0.559 nan 8.370 nan 0.000 0.455 106 Y N 0.018 120.426 120.300 0.180 0.000 2.114 106 Y HA -0.176 4.374 4.550 0.001 0.000 0.284 106 Y C 2.417 178.472 175.900 0.260 0.000 1.143 106 Y CA 0.408 58.606 58.100 0.164 0.000 1.135 106 Y CB -0.971 37.590 38.460 0.167 0.000 0.980 106 Y HN 0.182 nan 8.280 nan 0.000 0.499 107 W N 1.652 123.176 121.300 0.374 0.000 2.318 107 W HA -0.257 4.403 4.660 0.001 0.000 0.313 107 W C 1.290 177.863 176.519 0.090 0.000 1.221 107 W CA 2.080 59.515 57.345 0.149 0.000 1.266 107 W CB -0.464 28.989 29.460 -0.011 0.000 1.150 107 W HN 0.162 nan 8.180 nan 0.000 0.496 108 N N 0.534 119.423 118.700 0.314 0.000 2.459 108 N HA -0.126 4.615 4.740 0.001 0.000 0.181 108 N C 0.743 176.312 175.510 0.099 0.000 1.046 108 N CA 0.963 54.124 53.050 0.186 0.000 0.904 108 N CB -0.622 37.982 38.487 0.194 0.000 0.964 108 N HN 0.272 nan 8.380 nan 0.000 0.444 109 N N -0.159 118.618 118.700 0.129 0.000 2.230 109 N HA 0.101 4.841 4.740 0.001 0.000 0.202 109 N C 0.941 176.491 175.510 0.067 0.000 1.119 109 N CA 0.411 53.535 53.050 0.125 0.000 0.851 109 N CB 0.973 39.599 38.487 0.231 0.000 0.990 109 N HN 0.253 nan 8.380 nan 0.000 0.497 110 G N 0.809 109.587 108.800 -0.036 0.000 2.176 110 G HA2 -0.215 3.746 3.960 0.001 0.000 0.253 110 G HA3 -0.215 3.746 3.960 0.001 0.000 0.253 110 G C -0.077 174.776 174.900 -0.078 0.000 0.979 110 G CA -0.369 44.666 45.100 -0.109 0.000 0.641 110 G HN 0.225 nan 8.290 nan 0.000 0.530 111 I N 1.718 122.296 120.570 0.013 0.000 2.241 111 I HA 0.347 4.517 4.170 0.001 0.000 0.294 111 I C 1.037 177.223 176.117 0.114 0.000 1.145 111 I CA -0.429 60.897 61.300 0.044 0.000 1.261 111 I CB 0.438 38.448 38.000 0.016 0.000 1.475 111 I HN 0.009 nan 8.210 nan 0.000 0.533 112 R N 2.834 123.344 120.500 0.018 0.000 2.359 112 R HA 0.170 4.511 4.340 0.001 0.000 0.231 112 R C 0.262 176.761 176.300 0.332 0.000 0.913 112 R CA 0.016 56.148 56.100 0.054 0.000 1.075 112 R CB -0.264 29.845 30.300 -0.320 0.000 1.087 112 R HN 0.607 nan 8.270 nan 0.000 0.515 113 H N -0.232 118.915 119.070 0.127 0.000 2.609 113 H HA 0.525 5.082 4.556 0.001 0.000 0.344 113 H C -1.008 174.290 175.328 -0.050 0.000 1.040 113 H CA -0.593 55.472 56.048 0.029 0.000 1.216 113 H CB 1.215 30.913 29.762 -0.107 0.000 1.529 113 H HN -0.105 nan 8.280 nan 0.000 0.519 114 I N 5.257 125.935 120.570 0.181 0.000 2.647 114 I HA 0.161 4.332 4.170 0.001 0.000 0.295 114 I C -0.569 175.490 176.117 -0.096 0.000 1.078 114 I CA -1.167 60.068 61.300 -0.109 0.000 1.048 114 I CB 2.452 40.305 38.000 -0.245 0.000 1.239 114 I HN 0.352 nan 8.210 nan 0.000 0.421 115 V N 5.329 125.131 119.914 -0.187 0.000 2.304 115 V HA 0.344 4.464 4.120 0.001 0.000 0.262 115 V C 0.639 176.642 176.094 -0.151 0.000 1.061 115 V CA -0.536 61.626 62.300 -0.229 0.000 0.872 115 V CB 0.783 32.290 31.823 -0.526 0.000 1.077 115 V HN 0.787 nan 8.190 nan 0.000 0.480 116 A N 7.300 130.064 122.820 -0.094 0.000 2.396 116 A HA 0.735 5.055 4.320 0.001 0.000 0.279 116 A C -0.442 177.132 177.584 -0.017 0.000 1.165 116 A CA -0.002 52.005 52.037 -0.049 0.000 0.824 116 A CB -0.096 18.879 19.000 -0.041 0.000 1.100 116 A HN 0.776 nan 8.150 nan 0.000 0.516 117 L N 1.718 122.953 121.223 0.020 0.000 2.350 117 L HA 0.558 4.899 4.340 0.001 0.000 0.260 117 L C 1.452 178.369 176.870 0.078 0.000 1.015 117 L CA -0.751 54.125 54.840 0.060 0.000 0.821 117 L CB 1.812 43.919 42.059 0.080 0.000 1.370 117 L HN 0.868 nan 8.230 nan 0.000 0.416 118 R N 1.011 121.564 120.500 0.089 0.000 2.064 118 R HA 0.338 4.678 4.340 0.001 0.000 0.221 118 R C 0.314 176.655 176.300 0.068 0.000 1.136 118 R CA 0.940 57.079 56.100 0.065 0.000 0.980 118 R CB 0.266 30.601 30.300 0.059 0.000 0.876 118 R HN 0.921 nan 8.270 nan 0.000 0.437 119 G N 1.172 110.026 108.800 0.089 0.000 2.629 119 G HA2 -0.159 3.802 3.960 0.001 0.000 0.686 119 G HA3 -0.159 3.802 3.960 0.001 0.000 0.686 119 G C -1.564 173.373 174.900 0.061 0.000 1.232 119 G CA -0.433 44.715 45.100 0.080 0.000 0.803 119 G HN 0.315 nan 8.290 nan 0.000 0.638 120 D N -0.273 120.156 120.400 0.049 0.000 2.382 120 D HA 0.407 5.047 4.640 0.001 0.000 0.245 120 D C 0.939 177.249 176.300 0.017 0.000 1.120 120 D CA -0.151 53.874 54.000 0.042 0.000 0.890 120 D CB 0.972 41.785 40.800 0.022 0.000 1.201 120 D HN 0.343 nan 8.370 nan 0.000 0.433 121 L N 4.249 125.481 121.223 0.016 0.000 2.534 121 L HA 0.145 4.485 4.340 0.001 0.000 0.271 121 L C -1.429 175.439 176.870 -0.004 0.000 1.178 121 L CA -0.735 54.104 54.840 -0.003 0.000 0.907 121 L CB -0.727 41.331 42.059 -0.002 0.000 1.164 121 L HN 0.326 nan 8.230 nan 0.000 0.482 129 E N -0.421 119.673 120.200 -0.176 0.000 2.299 129 E HA 0.285 4.635 4.350 0.001 0.000 0.193 129 E C 1.013 177.541 176.600 -0.120 0.000 0.998 129 E CA 1.077 57.411 56.400 -0.110 0.000 0.851 129 E CB 0.158 29.818 29.700 -0.066 0.000 0.795 129 E HN 0.402 nan 8.360 nan 0.000 0.492 130 M N -1.309 118.165 119.600 -0.210 0.000 2.484 130 M HA 0.618 5.098 4.480 0.001 0.000 0.289 130 M C -1.711 174.406 176.300 -0.304 0.000 1.206 130 M CA -0.758 54.448 55.300 -0.156 0.000 0.892 130 M CB 2.600 35.157 32.600 -0.071 0.000 1.712 130 M HN 0.215 nan 8.290 nan 0.000 0.462 131 Y N -0.843 119.451 120.300 -0.011 0.000 2.598 131 Y HA 0.563 5.114 4.550 0.001 0.000 0.340 131 Y C 1.023 176.918 175.900 -0.009 0.000 1.038 131 Y CA -0.363 57.726 58.100 -0.018 0.000 1.100 131 Y CB 1.898 40.340 38.460 -0.029 0.000 1.281 131 Y HN 0.864 nan 8.280 nan 0.000 0.488 132 A N 0.363 123.288 122.820 0.176 0.000 1.940 132 A HA -0.285 4.035 4.320 0.001 0.000 0.221 132 A C 2.165 179.796 177.584 0.078 0.000 1.190 132 A CA 2.814 54.910 52.037 0.099 0.000 0.647 132 A CB -1.338 17.718 19.000 0.093 0.000 0.821 132 A HN 0.828 nan 8.150 nan 0.000 0.457 133 S N 0.070 115.823 115.700 0.088 0.000 2.400 133 S HA -0.206 4.265 4.470 0.001 0.000 0.232 133 S C 1.409 176.041 174.600 0.052 0.000 1.025 133 S CA 1.426 59.659 58.200 0.054 0.000 0.993 133 S CB -0.552 62.670 63.200 0.036 0.000 0.808 133 S HN 0.621 nan 8.310 nan 0.000 0.478 134 D N 1.447 121.892 120.400 0.074 0.000 2.117 134 D HA -0.006 4.635 4.640 0.001 0.000 0.198 134 D C 1.934 178.253 176.300 0.031 0.000 0.982 134 D CA 0.865 54.897 54.000 0.053 0.000 0.828 134 D CB -0.395 40.441 40.800 0.060 0.000 0.967 134 D HN 0.351 nan 8.370 nan 0.000 0.464 135 L N 1.149 122.389 121.223 0.029 0.000 2.046 135 L HA -0.146 4.195 4.340 0.001 0.000 0.208 135 L C 2.289 179.158 176.870 -0.001 0.000 1.077 135 L CA 1.253 56.098 54.840 0.008 0.000 0.747 135 L CB -0.430 41.634 42.059 0.008 0.000 0.896 135 L HN -0.163 nan 8.230 nan 0.000 0.432 136 V N -0.781 119.138 119.914 0.009 0.000 2.287 136 V HA -0.316 3.805 4.120 0.001 0.000 0.248 136 V C 2.458 178.562 176.094 0.017 0.000 1.053 136 V CA 2.274 64.578 62.300 0.008 0.000 1.027 136 V CB -1.208 30.623 31.823 0.014 0.000 0.646 136 V HN 0.542 nan 8.190 nan 0.000 0.447 137 T N 0.295 114.860 114.554 0.019 0.000 2.708 137 T HA -0.185 4.166 4.350 0.001 0.000 0.266 137 T C 1.917 176.629 174.700 0.019 0.000 1.037 137 T CA 1.874 63.985 62.100 0.019 0.000 1.146 137 T CB -0.341 68.537 68.868 0.017 0.000 0.865 137 T HN 0.383 nan 8.240 nan 0.000 0.435 138 L N 0.657 121.889 121.223 0.015 0.000 1.989 138 L HA -0.103 4.237 4.340 0.001 0.000 0.211 138 L C 2.304 179.190 176.870 0.026 0.000 1.071 138 L CA 1.524 56.372 54.840 0.013 0.000 0.749 138 L CB -0.365 41.697 42.059 0.005 0.000 0.890 138 L HN 0.264 nan 8.230 nan 0.000 0.431 139 L N -0.416 120.816 121.223 0.014 0.000 2.042 139 L HA -0.231 4.109 4.340 0.001 0.000 0.210 139 L C 2.674 179.654 176.870 0.183 0.000 1.076 139 L CA 1.066 55.926 54.840 0.034 0.000 0.749 139 L CB -0.706 41.281 42.059 -0.120 0.000 0.893 139 L HN 0.214 nan 8.230 nan 0.000 0.432 140 K N 0.419 120.889 120.400 0.116 0.000 2.209 140 K HA -0.140 4.180 4.320 0.001 0.000 0.204 140 K C 1.871 178.493 176.600 0.037 0.000 1.048 140 K CA 1.132 57.478 56.287 0.099 0.000 0.940 140 K CB -0.130 32.404 32.500 0.055 0.000 0.729 140 K HN 0.496 nan 8.250 nan 0.000 0.451 141 E N 0.073 120.290 120.200 0.028 0.000 2.158 141 E HA -0.076 4.274 4.350 0.001 0.000 0.191 141 E C 1.964 178.546 176.600 -0.030 0.000 0.982 141 E CA 0.575 56.971 56.400 -0.006 0.000 0.823 141 E CB 0.120 29.820 29.700 -0.001 0.000 0.766 141 E HN -0.044 nan 8.360 nan 0.000 0.468 142 V N 0.959 120.881 119.914 0.012 0.000 2.283 142 V HA -0.032 4.088 4.120 0.001 0.000 0.243 142 V C 0.891 176.848 176.094 -0.229 0.000 1.039 142 V CA 1.383 63.669 62.300 -0.023 0.000 1.016 142 V CB -0.093 31.812 31.823 0.137 0.000 0.650 142 V HN 0.305 nan 8.190 nan 0.000 0.449 143 A N -0.806 121.856 122.820 -0.263 0.000 2.536 143 A HA 0.532 4.852 4.320 0.001 0.000 0.293 143 A C -1.303 175.985 177.584 -0.493 0.000 1.119 143 A CA -0.190 51.357 52.037 -0.817 0.000 0.654 143 A CB 0.866 18.630 19.000 -2.061 0.000 1.291 143 A HN 0.130 nan 8.150 nan 0.000 0.439 144 D N 0.514 120.586 120.400 -0.548 0.000 2.994 144 D HA 0.440 5.081 4.640 0.001 0.000 0.240 144 D C -0.576 175.803 176.300 0.131 0.000 1.195 144 D CA 0.085 54.029 54.000 -0.094 0.000 0.957 144 D CB -1.003 39.786 40.800 -0.019 0.000 1.105 144 D HN 0.272 nan 8.370 nan 0.000 0.477 145 F N 0.641 120.713 119.950 0.204 0.000 2.539 145 F HA 0.091 4.618 4.527 0.001 0.000 0.340 145 F C 1.401 177.264 175.800 0.104 0.000 1.185 145 F CA -0.125 58.034 58.000 0.266 0.000 1.333 145 F CB 0.430 39.552 39.000 0.202 0.000 1.152 145 F HN 0.074 nan 8.300 nan 0.000 0.602 146 D N 2.731 123.288 120.400 0.262 0.000 2.249 146 D HA 0.351 4.992 4.640 0.001 0.000 0.246 146 D C -0.739 175.562 176.300 0.000 0.000 1.114 146 D CA -0.039 53.944 54.000 -0.029 0.000 0.854 146 D CB 0.463 41.098 40.800 -0.274 0.000 1.132 146 D HN 0.322 nan 8.370 nan 0.000 0.461 147 I N 2.202 122.749 120.570 -0.038 0.000 2.509 147 I HA 0.236 4.407 4.170 0.001 0.000 0.293 147 I C -0.092 176.005 176.117 -0.033 0.000 1.020 147 I CA -0.727 60.580 61.300 0.013 0.000 1.088 147 I CB 2.070 40.086 38.000 0.025 0.000 1.267 147 I HN 0.169 nan 8.210 nan 0.000 0.430 148 S N 4.729 120.436 115.700 0.011 0.000 2.503 148 S HA 0.778 5.248 4.470 0.001 0.000 0.301 148 S C -0.442 174.124 174.600 -0.058 0.000 1.087 148 S CA -0.684 57.499 58.200 -0.027 0.000 1.042 148 S CB 2.318 65.508 63.200 -0.016 0.000 1.043 148 S HN 0.468 nan 8.310 nan 0.000 0.489 149 V N -0.594 119.288 119.914 -0.054 0.000 3.102 149 V HA 1.014 5.134 4.120 0.001 0.000 0.312 149 V C -0.167 175.891 176.094 -0.059 0.000 1.135 149 V CA -1.452 60.822 62.300 -0.044 0.000 1.022 149 V CB 1.215 33.034 31.823 -0.006 0.000 1.056 149 V HN 0.960 nan 8.190 nan 0.000 0.436 150 A N 1.050 123.841 122.820 -0.050 0.000 2.354 150 A HA 0.931 5.252 4.320 0.001 0.000 0.269 150 A C 0.258 177.712 177.584 -0.217 0.000 1.109 150 A CA 0.152 52.098 52.037 -0.151 0.000 0.800 150 A CB 0.500 19.441 19.000 -0.098 0.000 1.045 150 A HN 2.323 nan 8.150 nan 0.000 0.489 151 A N 1.052 123.618 122.820 -0.423 0.000 2.454 151 A HA 0.752 5.072 4.320 0.001 0.000 0.302 151 A C -1.599 175.513 177.584 -0.788 0.000 1.079 151 A CA -0.466 51.392 52.037 -0.298 0.000 0.731 151 A CB 0.967 20.010 19.000 0.072 0.000 1.299 151 A HN 0.844 nan 8.150 nan 0.000 0.413 152 Y N 1.161 121.292 120.300 -0.282 0.000 2.594 152 Y HA 0.364 4.914 4.550 0.001 0.000 0.338 152 Y C -2.146 173.223 175.900 -0.885 0.000 1.019 152 Y CA -2.007 55.846 58.100 -0.412 0.000 1.306 152 Y CB 1.443 39.787 38.460 -0.193 0.000 1.094 152 Y HN 0.507 nan 8.280 nan 0.000 0.534 153 P HA -0.190 nan 4.420 nan 0.000 0.217 153 P C 0.244 177.279 177.300 -0.442 0.000 1.148 153 P CA 1.701 64.204 63.100 -0.995 0.000 0.834 153 P CB 0.354 31.761 31.700 -0.488 0.000 0.783 154 E N -1.087 118.961 120.200 -0.254 0.000 2.496 154 E HA 0.250 4.600 4.350 0.001 0.000 0.200 154 E C -0.716 175.836 176.600 -0.082 0.000 1.016 154 E CA -0.356 55.973 56.400 -0.118 0.000 0.962 154 E CB 0.289 29.942 29.700 -0.078 0.000 1.071 154 E HN -0.184 nan 8.360 nan 0.000 0.457 155 V N 2.012 121.880 119.914 -0.077 0.000 3.511 155 V HA -0.246 3.875 4.120 0.001 0.000 0.502 155 V C 0.187 176.228 176.094 -0.087 0.000 0.682 155 V CA 0.409 62.693 62.300 -0.026 0.000 2.051 155 V CB -0.910 30.903 31.823 -0.016 0.000 2.482 155 V HN 0.645 nan 8.190 nan 0.000 0.508 156 H N 8.801 127.694 119.070 -0.294 0.000 3.001 156 H HA 0.076 4.632 4.556 0.001 0.000 0.334 156 H C -1.017 174.129 175.328 -0.303 0.000 1.034 156 H CA -0.503 55.184 56.048 -0.603 0.000 1.420 156 H CB 1.681 30.924 29.762 -0.866 0.000 1.405 156 H HN 0.508 nan 8.280 nan 0.000 0.593 157 P HA -0.171 nan 4.420 nan 0.000 0.217 157 P C 0.522 177.818 177.300 -0.006 0.000 1.148 157 P CA 1.445 64.413 63.100 -0.220 0.000 0.828 157 P CB 0.287 31.808 31.700 -0.297 0.000 0.783 158 E N -0.481 119.866 120.200 0.246 0.000 2.442 158 E HA 0.198 4.549 4.350 0.001 0.000 0.195 158 E C 0.915 177.551 176.600 0.059 0.000 1.030 158 E CA -0.325 56.162 56.400 0.145 0.000 0.869 158 E CB -0.054 29.736 29.700 0.149 0.000 0.857 158 E HN 0.197 nan 8.360 nan 0.000 0.505 159 A N 1.468 124.321 122.820 0.054 0.000 2.531 159 A HA 0.223 4.544 4.320 0.001 0.000 0.236 159 A C 1.472 179.050 177.584 -0.011 0.000 1.062 159 A CA 0.810 52.838 52.037 -0.015 0.000 0.760 159 A CB 0.283 19.274 19.000 -0.014 0.000 0.995 159 A HN 0.256 nan 8.150 nan 0.000 0.501 160 K N 0.958 121.345 120.400 -0.022 0.000 2.167 160 K HA 0.263 4.584 4.320 0.001 0.000 0.203 160 K C 0.913 177.506 176.600 -0.011 0.000 1.052 160 K CA 1.758 58.036 56.287 -0.016 0.000 0.956 160 K CB -0.592 31.895 32.500 -0.021 0.000 0.735 160 K HN 1.946 nan 8.250 nan 0.000 0.451 161 S N -4.023 111.670 115.700 -0.011 0.000 2.588 161 S HA 0.635 5.105 4.470 0.001 0.000 0.269 161 S C 1.059 175.663 174.600 0.007 0.000 1.157 161 S CA -0.116 58.082 58.200 -0.003 0.000 0.824 161 S CB 1.354 64.551 63.200 -0.005 0.000 1.126 161 S HN 0.622 nan 8.310 nan 0.000 0.464 162 A N 0.906 123.737 122.820 0.018 0.000 1.969 162 A HA -0.047 4.274 4.320 0.001 0.000 0.218 162 A C 2.164 179.776 177.584 0.047 0.000 1.169 162 A CA 1.544 53.606 52.037 0.042 0.000 0.635 162 A CB -0.828 18.201 19.000 0.047 0.000 0.810 162 A HN 0.807 nan 8.150 nan 0.000 0.445 163 Q N 0.041 119.854 119.800 0.022 0.000 2.083 163 Q HA -0.024 4.316 4.340 0.001 0.000 0.198 163 Q C 2.253 178.255 176.000 0.003 0.000 0.969 163 Q CA 1.477 57.287 55.803 0.011 0.000 0.838 163 Q CB -1.083 27.653 28.738 -0.003 0.000 0.900 163 Q HN 0.559 nan 8.270 nan 0.000 0.436 164 A N 2.169 124.984 122.820 -0.007 0.000 1.865 164 A HA -0.249 4.071 4.320 0.001 0.000 0.217 164 A C 1.956 179.527 177.584 -0.020 0.000 1.191 164 A CA 1.978 53.999 52.037 -0.027 0.000 0.623 164 A CB -0.895 18.081 19.000 -0.039 0.000 0.826 164 A HN 0.349 nan 8.150 nan 0.000 0.444 165 D N -0.711 119.691 120.400 0.003 0.000 2.116 165 D HA -0.153 4.487 4.640 0.001 0.000 0.193 165 D C 1.780 178.132 176.300 0.087 0.000 0.998 165 D CA 1.357 55.377 54.000 0.034 0.000 0.836 165 D CB -0.261 40.579 40.800 0.066 0.000 0.951 165 D HN 0.227 nan 8.370 nan 0.000 0.449 166 L N 0.239 121.524 121.223 0.103 0.000 2.046 166 L HA -0.057 4.284 4.340 0.001 0.000 0.208 166 L C 2.292 179.179 176.870 0.029 0.000 1.077 166 L CA 1.343 56.243 54.840 0.101 0.000 0.747 166 L CB -0.538 41.559 42.059 0.064 0.000 0.896 166 L HN 0.161 nan 8.230 nan 0.000 0.432 167 L N -0.601 120.623 121.223 0.003 0.000 2.083 167 L HA -0.235 4.106 4.340 0.001 0.000 0.209 167 L C 2.302 179.157 176.870 -0.025 0.000 1.083 167 L CA 1.544 56.371 54.840 -0.020 0.000 0.752 167 L CB -0.616 41.424 42.059 -0.031 0.000 0.899 167 L HN 0.470 nan 8.230 nan 0.000 0.433 168 N N 0.553 119.237 118.700 -0.027 0.000 2.084 168 N HA -0.247 4.494 4.740 0.001 0.000 0.190 168 N C 1.793 177.302 175.510 -0.002 0.000 1.030 168 N CA 1.238 54.261 53.050 -0.044 0.000 0.849 168 N CB -0.191 38.254 38.487 -0.071 0.000 1.012 168 N HN 0.123 nan 8.380 nan 0.000 0.423 169 L N 1.215 122.463 121.223 0.042 0.000 2.042 169 L HA -0.099 4.241 4.340 0.001 0.000 0.210 169 L C 2.198 179.079 176.870 0.017 0.000 1.076 169 L CA 1.833 56.710 54.840 0.061 0.000 0.749 169 L CB -0.902 41.228 42.059 0.117 0.000 0.893 169 L HN 0.240 nan 8.230 nan 0.000 0.432 170 K N -0.714 119.684 120.400 -0.004 0.000 2.057 170 K HA -0.235 4.085 4.320 0.001 0.000 0.207 170 K C 2.430 179.019 176.600 -0.018 0.000 1.049 170 K CA 1.459 57.733 56.287 -0.021 0.000 0.931 170 K CB -0.200 32.280 32.500 -0.032 0.000 0.714 170 K HN 0.302 nan 8.250 nan 0.000 0.440 171 R N 1.031 121.520 120.500 -0.019 0.000 2.083 171 R HA -0.186 4.155 4.340 0.001 0.000 0.237 171 R C 2.180 178.475 176.300 -0.008 0.000 1.137 171 R CA 1.976 58.065 56.100 -0.020 0.000 0.951 171 R CB -0.081 30.199 30.300 -0.033 0.000 0.851 171 R HN 0.073 nan 8.270 nan 0.000 0.434 172 K N -0.355 120.045 120.400 -0.001 0.000 2.026 172 K HA -0.103 4.217 4.320 0.001 0.000 0.208 172 K C 1.959 178.562 176.600 0.005 0.000 1.048 172 K CA 1.627 57.921 56.287 0.011 0.000 0.929 172 K CB 0.006 32.520 32.500 0.025 0.000 0.713 172 K HN 0.042 nan 8.250 nan 0.000 0.439 173 V N 1.760 121.674 119.914 0.000 0.000 2.343 173 V HA -0.244 3.876 4.120 0.001 0.000 0.247 173 V C 1.454 177.543 176.094 -0.009 0.000 1.051 173 V CA 1.944 64.240 62.300 -0.007 0.000 1.036 173 V CB -0.451 31.363 31.823 -0.015 0.000 0.654 173 V HN 0.352 nan 8.190 nan 0.000 0.451 174 D N 0.550 120.944 120.400 -0.011 0.000 2.263 174 D HA -0.097 4.544 4.640 0.001 0.000 0.208 174 D C 2.034 178.331 176.300 -0.005 0.000 0.971 174 D CA 1.402 55.396 54.000 -0.011 0.000 0.867 174 D CB -0.197 40.595 40.800 -0.014 0.000 0.929 174 D HN 0.478 nan 8.370 nan 0.000 0.492 175 A N -0.240 122.579 122.820 -0.000 0.000 2.209 175 A HA 0.371 4.691 4.320 0.001 0.000 0.212 175 A C 1.384 178.973 177.584 0.009 0.000 1.158 175 A CA 1.047 53.087 52.037 0.005 0.000 0.742 175 A CB -0.011 18.995 19.000 0.010 0.000 0.790 175 A HN 0.243 nan 8.150 nan 0.000 0.472 176 G N -1.200 107.603 108.800 0.006 0.000 2.756 176 G HA2 0.095 4.055 3.960 0.001 0.000 0.151 176 G HA3 0.095 4.055 3.960 0.001 0.000 0.151 176 G C -0.540 174.367 174.900 0.010 0.000 1.071 176 G CA -0.248 44.859 45.100 0.011 0.000 0.881 176 G HN 0.620 nan 8.290 nan 0.000 0.517 177 V N 0.283 120.195 119.914 -0.003 0.000 2.547 177 V HA 0.423 4.544 4.120 0.001 0.000 0.299 177 V C 1.072 177.149 176.094 -0.028 0.000 1.040 177 V CA -0.412 61.880 62.300 -0.013 0.000 0.913 177 V CB 1.868 33.683 31.823 -0.013 0.000 0.992 177 V HN 0.375 nan 8.190 nan 0.000 0.449 178 N N 2.306 120.976 118.700 -0.050 0.000 2.409 178 N HA 0.121 4.862 4.740 0.001 0.000 0.174 178 N C 0.343 175.814 175.510 -0.064 0.000 1.037 178 N CA 0.229 53.237 53.050 -0.070 0.000 0.898 178 N CB 0.222 38.633 38.487 -0.128 0.000 1.010 178 N HN 0.767 nan 8.380 nan 0.000 0.445 179 R N -1.119 119.345 120.500 -0.059 0.000 2.690 179 R HA 0.737 5.077 4.340 0.001 0.000 0.269 179 R C -2.005 174.278 176.300 -0.028 0.000 1.037 179 R CA -1.018 55.060 56.100 -0.037 0.000 0.877 179 R CB 0.880 31.163 30.300 -0.029 0.000 1.255 179 R HN -0.111 nan 8.270 nan 0.000 0.467 180 A N 2.622 125.435 122.820 -0.012 0.000 2.337 180 A HA 0.749 5.069 4.320 0.001 0.000 0.329 180 A C -0.628 176.950 177.584 -0.009 0.000 1.146 180 A CA -0.987 51.047 52.037 -0.006 0.000 0.800 180 A CB 0.948 19.964 19.000 0.027 0.000 1.220 180 A HN 0.616 nan 8.150 nan 0.000 0.472 181 I N 2.341 122.881 120.570 -0.050 0.000 2.410 181 I HA 0.277 4.448 4.170 0.001 0.000 0.286 181 I C 0.770 176.855 176.117 -0.053 0.000 1.009 181 I CA -0.461 60.793 61.300 -0.077 0.000 1.111 181 I CB 2.180 40.041 38.000 -0.231 0.000 1.262 181 I HN 0.821 nan 8.210 nan 0.000 0.443 182 T N 1.991 116.564 114.554 0.032 0.000 2.813 182 T HA 0.214 4.564 4.350 0.001 0.000 0.297 182 T C -0.005 174.730 174.700 0.060 0.000 1.036 182 T CA -0.448 61.660 62.100 0.013 0.000 1.044 182 T CB 1.444 70.425 68.868 0.188 0.000 0.993 182 T HN 0.506 nan 8.240 nan 0.000 0.535 183 Q N 0.844 120.585 119.800 -0.098 0.000 2.417 183 Q HA 0.375 4.716 4.340 0.001 0.000 0.241 183 Q C -0.277 175.770 176.000 0.079 0.000 1.008 183 Q CA -0.660 55.096 55.803 -0.078 0.000 0.901 183 Q CB 0.021 28.620 28.738 -0.232 0.000 1.259 183 Q HN 0.663 nan 8.270 nan 0.000 0.489 184 F N 1.647 121.611 119.950 0.023 0.000 2.490 184 F HA 0.557 5.084 4.527 0.001 0.000 0.336 184 F C -0.473 175.197 175.800 -0.217 0.000 1.178 184 F CA -0.995 56.926 58.000 -0.131 0.000 1.301 184 F CB 0.188 39.037 39.000 -0.250 0.000 1.175 184 F HN 0.385 nan 8.300 nan 0.000 0.593 185 F N -0.810 119.037 119.950 -0.171 0.000 2.645 185 F HA 0.649 5.177 4.527 0.001 0.000 0.310 185 F C -1.155 174.404 175.800 -0.402 0.000 1.102 185 F CA -1.845 55.986 58.000 -0.282 0.000 0.952 185 F CB 0.902 39.854 39.000 -0.079 0.000 1.326 185 F HN 0.452 nan 8.300 nan 0.000 0.456 186 F N -0.925 119.293 119.950 0.446 0.000 2.746 186 F HA 0.210 4.738 4.527 0.001 0.000 0.313 186 F C 0.361 176.442 175.800 0.469 0.000 1.095 186 F CA -0.222 57.996 58.000 0.363 0.000 1.224 186 F CB 0.609 39.748 39.000 0.232 0.000 1.060 186 F HN 0.466 nan 8.300 nan 0.000 0.584 187 D N 0.832 121.589 120.400 0.595 0.000 2.443 187 D HA 0.189 4.830 4.640 0.001 0.000 0.221 187 D C 1.047 177.601 176.300 0.423 0.000 1.097 187 D CA 0.096 54.378 54.000 0.469 0.000 0.865 187 D CB 1.494 42.487 40.800 0.322 0.000 1.034 187 D HN -0.073 nan 8.370 nan 0.000 0.511 188 V N 4.045 124.221 119.914 0.437 0.000 2.469 188 V HA -0.215 3.906 4.120 0.001 0.000 0.251 188 V C 2.154 178.356 176.094 0.181 0.000 1.064 188 V CA 1.648 64.163 62.300 0.358 0.000 1.066 188 V CB -0.499 31.528 31.823 0.341 0.000 0.667 188 V HN 0.609 nan 8.190 nan 0.000 0.461 189 E N -0.102 120.192 120.200 0.157 0.000 2.110 189 E HA -0.200 4.150 4.350 0.001 0.000 0.193 189 E C 2.434 179.053 176.600 0.032 0.000 0.988 189 E CA 1.348 57.804 56.400 0.093 0.000 0.804 189 E CB -0.229 29.527 29.700 0.094 0.000 0.745 189 E HN 0.551 nan 8.360 nan 0.000 0.458 190 S N 0.104 115.817 115.700 0.022 0.000 2.370 190 S HA -0.237 4.233 4.470 0.001 0.000 0.226 190 S C 1.916 176.432 174.600 -0.140 0.000 1.033 190 S CA 1.373 59.549 58.200 -0.039 0.000 1.011 190 S CB -0.306 62.878 63.200 -0.026 0.000 0.852 190 S HN 0.440 nan 8.310 nan 0.000 0.457 191 Y N 1.850 121.896 120.300 -0.424 0.000 2.163 191 Y HA -0.016 4.534 4.550 0.001 0.000 0.288 191 Y C 1.916 177.720 175.900 -0.160 0.000 1.136 191 Y CA 1.765 59.558 58.100 -0.511 0.000 1.147 191 Y CB -0.517 37.298 38.460 -1.075 0.000 0.987 191 Y HN 0.249 nan 8.280 nan 0.000 0.509 192 L N -0.011 121.105 121.223 -0.179 0.000 2.042 192 L HA -0.243 4.097 4.340 0.001 0.000 0.210 192 L C 2.659 179.414 176.870 -0.190 0.000 1.076 192 L CA 1.649 56.392 54.840 -0.162 0.000 0.749 192 L CB -0.615 41.462 42.059 0.029 0.000 0.893 192 L HN 0.172 nan 8.230 nan 0.000 0.432 193 R N -0.723 119.710 120.500 -0.112 0.000 2.073 193 R HA -0.182 4.158 4.340 0.001 0.000 0.234 193 R C 2.335 178.578 176.300 -0.095 0.000 1.134 193 R CA 1.662 57.716 56.100 -0.075 0.000 0.952 193 R CB -0.588 29.700 30.300 -0.021 0.000 0.850 193 R HN 0.181 nan 8.270 nan 0.000 0.433 194 F N 2.037 121.829 119.950 -0.263 0.000 2.095 194 F HA -0.214 4.314 4.527 0.001 0.000 0.298 194 F C 2.568 178.189 175.800 -0.298 0.000 1.104 194 F CA 1.583 59.428 58.000 -0.258 0.000 1.232 194 F CB -0.258 38.572 39.000 -0.283 0.000 0.987 194 F HN -0.163 nan 8.300 nan 0.000 0.475 195 R N 0.168 120.382 120.500 -0.477 0.000 2.105 195 R HA -0.190 4.150 4.340 0.001 0.000 0.239 195 R C 1.886 177.968 176.300 -0.363 0.000 1.135 195 R CA 2.089 57.889 56.100 -0.500 0.000 0.967 195 R CB -0.525 29.461 30.300 -0.522 0.000 0.861 195 R HN 0.271 nan 8.270 nan 0.000 0.442 196 D N -0.164 120.070 120.400 -0.276 0.000 2.123 196 D HA -0.092 4.548 4.640 0.001 0.000 0.200 196 D C 1.945 178.119 176.300 -0.209 0.000 0.976 196 D CA 0.925 54.808 54.000 -0.194 0.000 0.831 196 D CB -0.076 40.647 40.800 -0.130 0.000 0.974 196 D HN 0.248 nan 8.370 nan 0.000 0.469 197 R N 0.052 120.405 120.500 -0.246 0.000 2.152 197 R HA -0.042 4.298 4.340 0.001 0.000 0.232 197 R C 2.348 178.463 176.300 -0.308 0.000 1.117 197 R CA 0.479 56.442 56.100 -0.229 0.000 0.981 197 R CB -0.471 29.719 30.300 -0.185 0.000 0.870 197 R HN 0.237 nan 8.270 nan 0.000 0.451 198 C N 0.002 119.022 119.300 -0.467 0.000 2.440 198 C HA -0.028 4.432 4.460 0.001 0.000 0.278 198 C C 2.729 177.569 174.990 -0.250 0.000 1.295 198 C CA 0.353 59.110 59.018 -0.435 0.000 1.738 198 C CB -0.550 26.860 27.740 -0.551 0.000 1.987 198 C HN 0.250 nan 8.230 nan 0.000 0.492 199 V N 0.485 120.272 119.914 -0.212 0.000 2.358 199 V HA -0.169 3.951 4.120 0.001 0.000 0.246 199 V C 2.449 178.473 176.094 -0.117 0.000 1.047 199 V CA 2.282 64.497 62.300 -0.142 0.000 1.035 199 V CB -0.728 31.022 31.823 -0.120 0.000 0.658 199 V HN 0.533 nan 8.190 nan 0.000 0.452 200 S N 0.347 115.974 115.700 -0.122 0.000 2.419 200 S HA -0.138 4.333 4.470 0.001 0.000 0.235 200 S C 1.891 176.439 174.600 -0.087 0.000 1.019 200 S CA 1.316 59.460 58.200 -0.093 0.000 0.982 200 S CB -0.337 62.810 63.200 -0.089 0.000 0.789 200 S HN 0.649 nan 8.310 nan 0.000 0.490 201 A N 0.084 122.839 122.820 -0.108 0.000 2.251 201 A HA 0.516 4.837 4.320 0.001 0.000 0.209 201 A C 1.577 179.113 177.584 -0.079 0.000 1.187 201 A CA 0.671 52.654 52.037 -0.091 0.000 0.823 201 A CB -0.635 18.302 19.000 -0.105 0.000 0.846 201 A HN 0.825 nan 8.150 nan 0.000 0.486 202 G N -0.574 108.177 108.800 -0.081 0.000 2.136 202 G HA2 -0.224 3.736 3.960 0.001 0.000 0.242 202 G HA3 -0.224 3.736 3.960 0.001 0.000 0.242 202 G C 0.080 174.939 174.900 -0.069 0.000 0.989 202 G CA 0.232 45.292 45.100 -0.067 0.000 0.682 202 G HN 0.485 nan 8.290 nan 0.000 0.522 203 I N 1.880 122.396 120.570 -0.090 0.000 2.379 203 I HA 0.200 4.370 4.170 0.001 0.000 0.290 203 I C 1.071 177.140 176.117 -0.081 0.000 1.063 203 I CA 0.098 61.346 61.300 -0.086 0.000 1.351 203 I CB 0.896 38.827 38.000 -0.116 0.000 1.410 203 I HN 0.257 nan 8.210 nan 0.000 0.505 204 D N 5.968 126.332 120.400 -0.060 0.000 2.342 204 D HA 0.014 4.655 4.640 0.001 0.000 0.221 204 D C 0.280 176.552 176.300 -0.046 0.000 1.101 204 D CA -0.034 53.935 54.000 -0.052 0.000 0.837 204 D CB -0.116 40.660 40.800 -0.041 0.000 0.938 204 D HN 0.228 nan 8.370 nan 0.000 0.508 205 V N -2.716 117.170 119.914 -0.047 0.000 2.834 205 V HA 0.548 4.669 4.120 0.001 0.000 0.313 205 V C 0.182 176.252 176.094 -0.039 0.000 1.060 205 V CA -1.278 60.999 62.300 -0.038 0.000 0.989 205 V CB 1.402 33.206 31.823 -0.032 0.000 1.041 205 V HN -0.202 nan 8.190 nan 0.000 0.459 206 E N 1.793 121.977 120.200 -0.027 0.000 2.392 206 E HA 0.297 4.647 4.350 0.001 0.000 0.264 206 E C -0.528 176.070 176.600 -0.002 0.000 1.024 206 E CA -0.276 56.112 56.400 -0.020 0.000 0.903 206 E CB 0.611 30.302 29.700 -0.015 0.000 0.963 206 E HN 0.582 nan 8.360 nan 0.000 0.432 207 I N 6.043 126.625 120.570 0.020 0.000 2.313 207 I HA 0.189 4.359 4.170 0.001 0.000 0.286 207 I C -0.054 176.157 176.117 0.156 0.000 1.091 207 I CA -0.346 61.006 61.300 0.087 0.000 1.216 207 I CB -0.424 37.618 38.000 0.069 0.000 1.434 207 I HN 0.461 nan 8.210 nan 0.000 0.487 208 I N 8.570 129.181 120.570 0.068 0.000 2.436 208 I HA 0.131 4.301 4.170 0.001 0.000 0.289 208 I C -1.781 174.336 176.117 -0.001 0.000 1.083 208 I CA -1.478 59.811 61.300 -0.019 0.000 1.372 208 I CB 0.619 38.591 38.000 -0.046 0.000 1.408 208 I HN 0.221 nan 8.210 nan 0.000 0.516 209 P HA 0.080 nan 4.420 nan 0.000 0.271 209 P C -0.077 177.161 177.300 -0.104 0.000 1.220 209 P CA -0.136 62.924 63.100 -0.067 0.000 0.768 209 P CB 0.915 32.378 31.700 -0.395 0.000 0.848 210 G N 4.348 113.147 108.800 -0.002 0.000 2.325 210 G HA2 0.464 4.424 3.960 0.001 0.000 0.298 210 G HA3 0.464 4.424 3.960 0.001 0.000 0.298 210 G C -0.342 174.447 174.900 -0.185 0.000 1.134 210 G CA -0.449 44.557 45.100 -0.157 0.000 0.876 210 G HN 0.388 nan 8.290 nan 0.000 0.452 211 I N 2.925 123.269 120.570 -0.375 0.000 2.354 211 I HA 0.240 4.410 4.170 0.001 0.000 0.292 211 I C -0.513 175.631 176.117 0.044 0.000 0.989 211 I CA -1.003 60.139 61.300 -0.263 0.000 1.188 211 I CB 1.540 39.272 38.000 -0.447 0.000 1.342 211 I HN 0.255 nan 8.210 nan 0.000 0.457 212 L N 9.866 131.152 121.223 0.104 0.000 2.335 212 L HA 0.571 4.911 4.340 0.001 0.000 0.268 212 L C -2.471 174.509 176.870 0.184 0.000 1.037 212 L CA -1.582 53.338 54.840 0.134 0.000 0.895 212 L CB 0.868 42.794 42.059 -0.222 0.000 1.266 212 L HN 0.257 nan 8.230 nan 0.000 0.439 213 P HA 0.145 nan 4.420 nan 0.000 0.271 213 P C -1.054 176.353 177.300 0.179 0.000 1.220 213 P CA -0.041 63.191 63.100 0.220 0.000 0.768 213 P CB 0.996 32.816 31.700 0.200 0.000 0.848 214 V N 3.098 123.130 119.914 0.197 0.000 2.370 214 V HA 0.220 4.341 4.120 0.001 0.000 0.283 214 V C 1.057 177.244 176.094 0.154 0.000 1.023 214 V CA 0.284 62.650 62.300 0.111 0.000 0.857 214 V CB 1.196 33.016 31.823 -0.005 0.000 0.985 214 V HN 0.721 nan 8.190 nan 0.000 0.443 215 S N 2.737 118.486 115.700 0.083 0.000 2.613 215 S HA 0.165 4.636 4.470 0.001 0.000 0.235 215 S C 0.678 175.310 174.600 0.052 0.000 1.073 215 S CA -0.138 58.133 58.200 0.118 0.000 0.899 215 S CB 0.116 63.369 63.200 0.088 0.000 0.818 215 S HN 0.578 nan 8.310 nan 0.000 0.484 216 N N 0.909 119.585 118.700 -0.039 0.000 2.609 216 N HA 0.337 5.078 4.740 0.001 0.000 0.234 216 N C -0.185 175.187 175.510 -0.229 0.000 1.001 216 N CA -0.903 52.088 53.050 -0.098 0.000 0.926 216 N CB 0.442 38.867 38.487 -0.102 0.000 1.130 216 N HN 0.191 nan 8.380 nan 0.000 0.510 217 F N 4.299 123.965 119.950 -0.474 0.000 2.146 217 F HA -0.025 4.503 4.527 0.001 0.000 0.298 217 F C 2.199 177.751 175.800 -0.413 0.000 1.096 217 F CA 2.075 59.672 58.000 -0.673 0.000 1.275 217 F CB -0.219 38.221 39.000 -0.934 0.000 1.008 217 F HN 0.520 nan 8.300 nan 0.000 0.480 218 K N 0.454 120.633 120.400 -0.368 0.000 2.063 218 K HA -0.251 4.069 4.320 0.001 0.000 0.208 218 K C 2.085 178.400 176.600 -0.475 0.000 1.048 218 K CA 1.938 57.994 56.287 -0.386 0.000 0.928 218 K CB -1.344 31.040 32.500 -0.193 0.000 0.713 218 K HN 0.657 nan 8.250 nan 0.000 0.442 219 Q N -0.873 118.644 119.800 -0.471 0.000 2.083 219 Q HA 0.015 4.355 4.340 0.001 0.000 0.198 219 Q C 2.392 177.878 176.000 -0.857 0.000 0.969 219 Q CA 1.265 56.676 55.803 -0.655 0.000 0.838 219 Q CB -0.250 28.148 28.738 -0.566 0.000 0.900 219 Q HN 0.566 nan 8.270 nan 0.000 0.436 220 A N 1.163 123.616 122.820 -0.612 0.000 1.930 220 A HA -0.173 4.147 4.320 0.001 0.000 0.217 220 A C 2.035 179.411 177.584 -0.347 0.000 1.175 220 A CA 1.428 53.221 52.037 -0.407 0.000 0.627 220 A CB -0.436 18.361 19.000 -0.339 0.000 0.815 220 A HN 0.313 nan 8.150 nan 0.000 0.443 221 K N -0.324 119.698 120.400 -0.629 0.000 2.063 221 K HA -0.200 4.120 4.320 0.001 0.000 0.208 221 K C 2.518 178.964 176.600 -0.257 0.000 1.048 221 K CA 1.917 57.888 56.287 -0.528 0.000 0.928 221 K CB -0.238 31.806 32.500 -0.759 0.000 0.713 221 K HN 0.450 nan 8.250 nan 0.000 0.442 222 K N 0.688 120.900 120.400 -0.313 0.000 2.057 222 K HA -0.114 4.206 4.320 0.001 0.000 0.206 222 K C 1.868 178.474 176.600 0.010 0.000 1.050 222 K CA 1.649 57.821 56.287 -0.193 0.000 0.935 222 K CB -1.118 31.209 32.500 -0.288 0.000 0.715 222 K HN 0.243 nan 8.250 nan 0.000 0.439 223 F N 0.755 120.689 119.950 -0.027 0.000 2.102 223 F HA -0.126 4.402 4.527 0.001 0.000 0.298 223 F C 3.097 179.018 175.800 0.201 0.000 1.105 223 F CA 0.525 58.577 58.000 0.087 0.000 1.239 223 F CB -0.103 38.955 39.000 0.096 0.000 0.991 223 F HN 0.318 nan 8.300 nan 0.000 0.474 224 A N 0.553 123.652 122.820 0.465 0.000 1.865 224 A HA -0.258 4.062 4.320 0.001 0.000 0.217 224 A C 1.572 179.226 177.584 0.117 0.000 1.191 224 A CA 2.354 54.592 52.037 0.335 0.000 0.623 224 A CB -0.981 18.223 19.000 0.340 0.000 0.826 224 A HN 0.311 nan 8.150 nan 0.000 0.444 225 D N -1.201 119.240 120.400 0.068 0.000 2.310 225 D HA -0.074 4.567 4.640 0.001 0.000 0.212 225 D C 1.714 178.018 176.300 0.007 0.000 0.965 225 D CA 0.963 54.973 54.000 0.016 0.000 0.879 225 D CB -0.182 40.611 40.800 -0.012 0.000 0.921 225 D HN 0.530 nan 8.370 nan 0.000 0.510 226 M N -0.062 119.562 119.600 0.039 0.000 2.476 226 M HA -0.037 4.443 4.480 0.001 0.000 0.262 226 M C 0.878 177.161 176.300 -0.030 0.000 1.111 226 M CA 1.076 56.390 55.300 0.022 0.000 1.127 226 M CB 0.321 32.972 32.600 0.086 0.000 1.376 226 M HN 0.023 nan 8.290 nan 0.000 0.465 227 T N -3.916 110.611 114.554 -0.044 0.000 3.040 227 T HA 0.245 4.596 4.350 0.001 0.000 0.266 227 T C 0.495 175.089 174.700 -0.177 0.000 1.005 227 T CA 0.194 62.207 62.100 -0.144 0.000 0.906 227 T CB -0.073 68.676 68.868 -0.198 0.000 1.082 227 T HN 0.538 nan 8.240 nan 0.000 0.531 228 N N -0.206 118.426 118.700 -0.114 0.000 2.901 228 N HA -0.144 4.596 4.740 0.001 0.000 0.248 228 N C -0.626 174.832 175.510 -0.087 0.000 1.044 228 N CA 0.608 53.599 53.050 -0.098 0.000 0.847 228 N CB -1.821 36.586 38.487 -0.133 0.000 1.127 228 N HN 0.422 nan 8.380 nan 0.000 0.562 229 V N 1.183 121.032 119.914 -0.107 0.000 2.530 229 V HA 0.233 4.353 4.120 0.001 0.000 0.282 229 V C 1.163 177.294 176.094 0.063 0.000 1.048 229 V CA -0.222 62.020 62.300 -0.096 0.000 0.997 229 V CB 1.336 32.961 31.823 -0.331 0.000 0.987 229 V HN 0.176 nan 8.190 nan 0.000 0.477 230 R N 4.205 124.766 120.500 0.102 0.000 2.441 230 R HA 0.536 4.877 4.340 0.001 0.000 0.284 230 R C -0.840 175.612 176.300 0.253 0.000 1.070 230 R CA -0.439 55.748 56.100 0.144 0.000 1.047 230 R CB 0.665 31.034 30.300 0.115 0.000 1.016 230 R HN 0.661 nan 8.270 nan 0.000 0.477 231 I N 6.763 127.441 120.570 0.180 0.000 2.390 231 I HA 0.281 4.452 4.170 0.001 0.000 0.283 231 I C -1.721 174.394 176.117 -0.004 0.000 1.016 231 I CA -2.252 59.126 61.300 0.131 0.000 1.151 231 I CB 1.697 39.748 38.000 0.087 0.000 1.293 231 I HN 0.523 nan 8.210 nan 0.000 0.458 232 P HA 0.003 nan 4.420 nan 0.000 0.269 232 P C 0.558 177.687 177.300 -0.285 0.000 1.211 232 P CA -0.079 62.914 63.100 -0.177 0.000 0.781 232 P CB 1.160 32.700 31.700 -0.268 0.000 0.877 233 A N 2.673 125.429 122.820 -0.107 0.000 1.898 233 A HA -0.135 4.186 4.320 0.001 0.000 0.216 233 A C 2.118 179.662 177.584 -0.067 0.000 1.181 233 A CA 1.345 53.354 52.037 -0.047 0.000 0.620 233 A CB -1.575 17.456 19.000 0.051 0.000 0.819 233 A HN 0.856 nan 8.150 nan 0.000 0.442 234 W N -0.700 120.625 121.300 0.041 0.000 2.342 234 W HA -0.200 4.460 4.660 0.000 0.000 0.297 234 W C 1.893 178.405 176.519 -0.012 0.000 1.213 234 W CA 1.378 58.731 57.345 0.013 0.000 1.251 234 W CB -0.932 28.543 29.460 0.024 0.000 1.136 234 W HN 0.368 nan 8.180 nan 0.000 0.526 235 M N 1.944 120.971 119.600 -0.956 0.000 2.123 235 M HA -0.042 4.439 4.480 0.001 0.000 0.263 235 M C 2.650 178.726 176.300 -0.373 0.000 1.069 235 M CA 2.530 57.315 55.300 -0.859 0.000 1.133 235 M CB -0.484 31.403 32.600 -1.189 0.000 1.356 235 M HN -0.005 nan 8.290 nan 0.000 0.415 236 A N -0.055 122.586 122.820 -0.298 0.000 1.940 236 A HA -0.226 4.094 4.320 0.001 0.000 0.219 236 A C 2.070 179.526 177.584 -0.214 0.000 1.176 236 A CA 1.648 53.556 52.037 -0.215 0.000 0.631 236 A CB -0.866 18.130 19.000 -0.008 0.000 0.814 236 A HN 0.636 nan 8.150 nan 0.000 0.446 237 Q N -1.167 118.557 119.800 -0.126 0.000 2.046 237 Q HA -0.128 4.213 4.340 0.001 0.000 0.200 237 Q C 2.159 178.087 176.000 -0.121 0.000 0.975 237 Q CA 1.319 57.080 55.803 -0.071 0.000 0.836 237 Q CB -0.298 28.447 28.738 0.011 0.000 0.896 237 Q HN 0.593 nan 8.270 nan 0.000 0.428 238 M N -0.765 118.742 119.600 -0.155 0.000 2.149 238 M HA -0.156 4.324 4.480 0.001 0.000 0.261 238 M C 1.698 177.716 176.300 -0.469 0.000 1.064 238 M CA 1.371 56.505 55.300 -0.278 0.000 1.102 238 M CB -0.790 31.627 32.600 -0.306 0.000 1.369 238 M HN 0.122 nan 8.290 nan 0.000 0.408 239 F N -0.308 119.378 119.950 -0.440 0.000 2.776 239 F HA 0.038 4.566 4.527 0.001 0.000 0.300 239 F C 0.697 176.289 175.800 -0.346 0.000 1.116 239 F CA -0.627 57.068 58.000 -0.508 0.000 1.375 239 F CB -0.157 38.184 39.000 -1.098 0.000 1.109 239 F HN 0.083 nan 8.300 nan 0.000 0.585 240 D N -0.055 120.264 120.400 -0.136 0.000 2.458 240 D HA 0.296 4.936 4.640 0.001 0.000 0.243 240 D C 1.172 177.453 176.300 -0.031 0.000 1.146 240 D CA 1.515 55.480 54.000 -0.059 0.000 0.877 240 D CB 0.609 41.379 40.800 -0.051 0.000 1.176 240 D HN 0.373 nan 8.370 nan 0.000 0.461 241 G N 2.888 111.688 108.800 0.001 0.000 2.159 241 G HA2 -0.241 3.719 3.960 0.001 0.000 0.256 241 G HA3 -0.241 3.719 3.960 0.001 0.000 0.256 241 G C 0.793 175.699 174.900 0.012 0.000 0.977 241 G CA 0.404 45.506 45.100 0.003 0.000 0.652 241 G HN 0.523 nan 8.290 nan 0.000 0.531 242 L N 0.081 121.324 121.223 0.033 0.000 2.728 242 L HA 0.224 4.565 4.340 0.001 0.000 0.238 242 L C 1.722 178.635 176.870 0.073 0.000 1.143 242 L CA 0.013 54.884 54.840 0.052 0.000 0.937 242 L CB 0.094 42.197 42.059 0.074 0.000 1.225 242 L HN -0.044 nan 8.230 nan 0.000 0.507 243 D N 1.164 121.604 120.400 0.065 0.000 2.170 243 D HA -0.214 4.427 4.640 0.001 0.000 0.193 243 D C 0.939 177.262 176.300 0.038 0.000 1.004 243 D CA 1.563 55.596 54.000 0.055 0.000 0.860 243 D CB 0.085 40.909 40.800 0.039 0.000 0.931 243 D HN 0.311 nan 8.370 nan 0.000 0.448 244 D N 0.046 120.463 120.400 0.029 0.000 2.525 244 D HA 0.031 4.671 4.640 0.001 0.000 0.229 244 D C -0.370 175.943 176.300 0.021 0.000 1.202 244 D CA 0.001 54.013 54.000 0.020 0.000 0.828 244 D CB 0.505 41.313 40.800 0.013 0.000 1.008 244 D HN 0.057 nan 8.370 nan 0.000 0.493 245 D N 0.507 120.925 120.400 0.030 0.000 2.400 245 D HA 0.284 4.924 4.640 0.001 0.000 0.272 245 D C 0.980 177.304 176.300 0.040 0.000 1.220 245 D CA -0.555 53.461 54.000 0.027 0.000 0.897 245 D CB 0.948 41.759 40.800 0.019 0.000 1.134 245 D HN -0.046 nan 8.370 nan 0.000 0.507 246 A N 2.459 125.300 122.820 0.036 0.000 1.933 246 A HA -0.087 4.234 4.320 0.001 0.000 0.218 246 A C 2.010 179.620 177.584 0.044 0.000 1.175 246 A CA 2.162 54.225 52.037 0.044 0.000 0.628 246 A CB -0.521 18.497 19.000 0.030 0.000 0.814 246 A HN 0.507 nan 8.150 nan 0.000 0.444 247 E N -0.748 119.468 120.200 0.027 0.000 2.031 247 E HA -0.174 4.177 4.350 0.001 0.000 0.193 247 E C 2.038 178.650 176.600 0.019 0.000 0.994 247 E CA 1.989 58.401 56.400 0.019 0.000 0.800 247 E CB -1.750 27.954 29.700 0.008 0.000 0.752 247 E HN 0.596 nan 8.360 nan 0.000 0.447 248 T N 0.178 114.739 114.554 0.012 0.000 2.759 248 T HA -0.132 4.218 4.350 0.001 0.000 0.269 248 T C 2.119 176.818 174.700 -0.001 0.000 1.042 248 T CA 1.149 63.244 62.100 -0.007 0.000 1.140 248 T CB -0.205 68.651 68.868 -0.020 0.000 0.864 248 T HN 0.375 nan 8.240 nan 0.000 0.455 249 R N 1.027 121.562 120.500 0.058 0.000 2.081 249 R HA -0.083 4.258 4.340 0.001 0.000 0.235 249 R C 3.055 179.456 176.300 0.168 0.000 1.131 249 R CA 1.788 57.987 56.100 0.165 0.000 0.960 249 R CB -0.422 30.024 30.300 0.243 0.000 0.856 249 R HN 0.441 nan 8.270 nan 0.000 0.436 250 K N 1.324 121.788 120.400 0.107 0.000 2.097 250 K HA -0.047 4.274 4.320 0.001 0.000 0.205 250 K C 2.067 178.706 176.600 0.065 0.000 1.050 250 K CA 1.243 57.586 56.287 0.093 0.000 0.938 250 K CB -0.849 31.686 32.500 0.060 0.000 0.718 250 K HN 0.136 nan 8.250 nan 0.000 0.442 251 L N 0.305 121.546 121.223 0.030 0.000 2.056 251 L HA -0.133 4.207 4.340 0.001 0.000 0.207 251 L C 2.606 179.469 176.870 -0.010 0.000 1.078 251 L CA 0.923 55.768 54.840 0.008 0.000 0.749 251 L CB -0.526 41.528 42.059 -0.009 0.000 0.901 251 L HN 0.188 nan 8.230 nan 0.000 0.433 252 V N 0.390 120.268 119.914 -0.061 0.000 2.295 252 V HA -0.204 3.916 4.120 0.001 0.000 0.246 252 V C 2.647 178.695 176.094 -0.077 0.000 1.049 252 V CA 2.076 64.279 62.300 -0.162 0.000 1.024 252 V CB -1.190 30.375 31.823 -0.429 0.000 0.648 252 V HN 0.562 nan 8.190 nan 0.000 0.447 253 G N -0.539 108.300 108.800 0.065 0.000 2.418 253 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 253 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 253 G C 1.763 176.769 174.900 0.176 0.000 1.158 253 G CA 1.010 46.260 45.100 0.251 0.000 0.771 253 G HN 0.608 nan 8.290 nan 0.000 0.545 254 A N 1.138 124.029 122.820 0.118 0.000 1.933 254 A HA -0.119 4.202 4.320 0.001 0.000 0.218 254 A C 2.149 179.786 177.584 0.089 0.000 1.175 254 A CA 2.119 54.215 52.037 0.099 0.000 0.628 254 A CB -0.583 18.457 19.000 0.067 0.000 0.814 254 A HN 0.463 nan 8.150 nan 0.000 0.444 255 N N 0.168 118.908 118.700 0.067 0.000 2.084 255 N HA -0.105 4.635 4.740 0.001 0.000 0.190 255 N C 1.474 177.039 175.510 0.091 0.000 1.030 255 N CA 1.918 55.000 53.050 0.054 0.000 0.849 255 N CB -0.376 38.122 38.487 0.018 0.000 1.012 255 N HN 0.505 nan 8.380 nan 0.000 0.423 256 I N 0.087 120.741 120.570 0.140 0.000 2.226 256 I HA -0.220 3.950 4.170 0.001 0.000 0.245 256 I C 2.271 178.530 176.117 0.236 0.000 1.100 256 I CA 1.127 62.568 61.300 0.235 0.000 1.374 256 I CB -0.386 37.818 38.000 0.339 0.000 1.057 256 I HN 0.235 nan 8.210 nan 0.000 0.413 257 A N 0.518 123.466 122.820 0.214 0.000 1.898 257 A HA -0.201 4.120 4.320 0.001 0.000 0.216 257 A C 2.335 180.003 177.584 0.139 0.000 1.181 257 A CA 1.506 53.662 52.037 0.198 0.000 0.620 257 A CB -0.553 18.569 19.000 0.202 0.000 0.819 257 A HN 0.317 nan 8.150 nan 0.000 0.442 258 M N -0.597 119.068 119.600 0.107 0.000 2.159 258 M HA -0.155 4.326 4.480 0.001 0.000 0.263 258 M C 1.484 177.820 176.300 0.060 0.000 1.063 258 M CA 1.606 56.945 55.300 0.065 0.000 1.110 258 M CB -0.470 32.161 32.600 0.052 0.000 1.374 258 M HN 0.285 nan 8.290 nan 0.000 0.411 259 D N 0.143 120.589 120.400 0.077 0.000 2.117 259 D HA -0.150 4.490 4.640 0.001 0.000 0.198 259 D C 1.851 178.211 176.300 0.100 0.000 0.982 259 D CA 1.175 55.215 54.000 0.068 0.000 0.828 259 D CB -0.204 40.625 40.800 0.049 0.000 0.967 259 D HN 0.317 nan 8.370 nan 0.000 0.464 260 M N 0.534 120.221 119.600 0.146 0.000 2.086 260 M HA -0.163 4.317 4.480 0.001 0.000 0.261 260 M C 2.089 178.491 176.300 0.170 0.000 1.067 260 M CA 1.342 56.755 55.300 0.189 0.000 1.116 260 M CB 0.110 32.846 32.600 0.226 0.000 1.348 260 M HN 0.051 nan 8.290 nan 0.000 0.407 261 V N -1.825 118.151 119.914 0.102 0.000 2.548 261 V HA -0.193 3.927 4.120 0.001 0.000 0.249 261 V C 2.141 178.278 176.094 0.072 0.000 1.055 261 V CA 2.005 64.332 62.300 0.046 0.000 1.065 261 V CB -1.165 30.482 31.823 -0.293 0.000 0.681 261 V HN 0.525 nan 8.190 nan 0.000 0.462 262 K N 0.503 120.935 120.400 0.052 0.000 2.026 262 K HA -0.107 4.214 4.320 0.001 0.000 0.208 262 K C 2.122 178.778 176.600 0.094 0.000 1.048 262 K CA 2.342 58.661 56.287 0.054 0.000 0.929 262 K CB -0.320 32.202 32.500 0.038 0.000 0.713 262 K HN 0.592 nan 8.250 nan 0.000 0.439 263 I N 1.212 121.848 120.570 0.109 0.000 2.202 263 I HA -0.294 3.876 4.170 0.001 0.000 0.242 263 I C 2.255 178.464 176.117 0.154 0.000 1.091 263 I CA 1.041 62.412 61.300 0.119 0.000 1.368 263 I CB -0.241 37.834 38.000 0.124 0.000 1.058 263 I HN 0.160 nan 8.210 nan 0.000 0.410 264 L N -0.132 121.213 121.223 0.204 0.000 2.083 264 L HA -0.219 4.122 4.340 0.001 0.000 0.209 264 L C 2.749 179.752 176.870 0.222 0.000 1.083 264 L CA 1.389 56.361 54.840 0.222 0.000 0.752 264 L CB -0.613 41.605 42.059 0.265 0.000 0.899 264 L HN 0.249 nan 8.230 nan 0.000 0.433 265 S N -0.030 115.839 115.700 0.282 0.000 2.382 265 S HA -0.220 4.250 4.470 0.001 0.000 0.228 265 S C 2.451 177.135 174.600 0.140 0.000 1.027 265 S CA 1.601 59.950 58.200 0.247 0.000 0.991 265 S CB -0.118 63.207 63.200 0.208 0.000 0.823 265 S HN 0.460 nan 8.310 nan 0.000 0.469 266 R N 1.013 121.582 120.500 0.115 0.000 2.189 266 R HA 0.167 4.508 4.340 0.001 0.000 0.218 266 R C 1.649 177.995 176.300 0.077 0.000 1.074 266 R CA 1.428 57.577 56.100 0.081 0.000 0.991 266 R CB -0.997 29.344 30.300 0.068 0.000 0.883 266 R HN 0.529 nan 8.270 nan 0.000 0.457 267 E N -0.597 119.660 120.200 0.096 0.000 2.437 267 E HA 0.162 4.512 4.350 0.001 0.000 0.189 267 E C 0.956 177.602 176.600 0.077 0.000 1.054 267 E CA 0.366 56.818 56.400 0.087 0.000 0.874 267 E CB 0.435 30.203 29.700 0.113 0.000 1.011 267 E HN 0.696 nan 8.360 nan 0.000 0.474 268 G N 0.454 109.296 108.800 0.071 0.000 2.213 268 G HA2 -0.287 3.673 3.960 0.001 0.000 0.226 268 G HA3 -0.287 3.673 3.960 0.001 0.000 0.226 268 G C 0.525 175.444 174.900 0.033 0.000 0.992 268 G CA 0.119 45.249 45.100 0.050 0.000 0.632 268 G HN 0.201 nan 8.290 nan 0.000 0.511 269 V N 2.225 122.153 119.914 0.024 0.000 2.493 269 V HA 0.276 4.396 4.120 0.001 0.000 0.292 269 V C 1.071 177.104 176.094 -0.101 0.000 1.016 269 V CA 0.909 63.140 62.300 -0.115 0.000 1.097 269 V CB 1.277 32.913 31.823 -0.312 0.000 0.947 269 V HN 0.307 nan 8.190 nan 0.000 0.479 270 K N 2.907 123.235 120.400 -0.121 0.000 2.438 270 K HA 0.353 4.673 4.320 0.001 0.000 0.205 270 K C -0.311 176.264 176.600 -0.041 0.000 1.033 270 K CA -0.036 56.248 56.287 -0.004 0.000 1.089 270 K CB 0.768 33.278 32.500 0.017 0.000 0.857 270 K HN 0.667 nan 8.250 nan 0.000 0.522 271 D N 0.263 120.486 120.400 -0.296 0.000 2.934 271 D HA 0.379 5.020 4.640 0.001 0.000 0.230 271 D C -0.969 174.980 176.300 -0.585 0.000 1.204 271 D CA -0.405 53.457 54.000 -0.230 0.000 0.873 271 D CB 1.646 42.367 40.800 -0.132 0.000 1.645 271 D HN -0.203 nan 8.370 nan 0.000 0.502 272 F N 0.515 120.364 119.950 -0.168 0.000 2.569 272 F HA 0.242 4.770 4.527 0.001 0.000 0.312 272 F C -0.147 175.389 175.800 -0.440 0.000 1.109 272 F CA -0.854 56.933 58.000 -0.356 0.000 0.919 272 F CB 1.930 40.637 39.000 -0.489 0.000 1.211 272 F HN 0.295 nan 8.300 nan 0.000 0.446 273 H N 2.502 121.284 119.070 -0.480 0.000 2.587 273 H HA 0.562 5.118 4.556 0.001 0.000 0.325 273 H C -1.611 173.291 175.328 -0.710 0.000 1.012 273 H CA -0.920 54.815 56.048 -0.522 0.000 1.213 273 H CB 0.672 30.191 29.762 -0.405 0.000 1.431 273 H HN 0.388 nan 8.280 nan 0.000 0.492 274 F N 4.745 124.260 119.950 -0.725 0.000 2.410 274 F HA 0.204 4.731 4.527 0.001 0.000 0.349 274 F C -0.533 174.950 175.800 -0.529 0.000 1.117 274 F CA -0.639 57.081 58.000 -0.466 0.000 1.104 274 F CB 0.662 39.603 39.000 -0.098 0.000 1.122 274 F HN 0.566 nan 8.300 nan 0.000 0.483 275 Y N 1.840 122.125 120.300 -0.023 0.000 2.636 275 Y HA 0.111 4.662 4.550 0.001 0.000 0.341 275 Y C 1.764 177.683 175.900 0.032 0.000 1.169 275 Y CA -0.778 57.305 58.100 -0.028 0.000 1.498 275 Y CB -0.089 38.362 38.460 -0.014 0.000 1.362 275 Y HN 0.690 nan 8.280 nan 0.000 0.494 276 T N -1.869 112.746 114.554 0.101 0.000 2.951 276 T HA -0.100 4.250 4.350 0.001 0.000 0.268 276 T C 1.105 175.885 174.700 0.134 0.000 1.073 276 T CA 0.480 62.626 62.100 0.077 0.000 1.134 276 T CB -0.349 68.485 68.868 -0.057 0.000 0.884 276 T HN 0.669 nan 8.240 nan 0.000 0.479 277 L N 0.796 122.148 121.223 0.215 0.000 3.843 277 L HA -0.272 4.068 4.340 0.001 0.000 0.411 277 L C 0.254 177.251 176.870 0.210 0.000 1.205 277 L CA 0.380 55.450 54.840 0.383 0.000 0.945 277 L CB -2.533 39.722 42.059 0.327 0.000 1.929 277 L HN 0.425 nan 8.230 nan 0.000 0.934 278 N N -1.676 117.060 118.700 0.060 0.000 2.828 278 N HA -0.156 4.585 4.740 0.001 0.000 0.248 278 N C 0.201 175.706 175.510 -0.008 0.000 1.044 278 N CA 1.354 54.383 53.050 -0.036 0.000 0.851 278 N CB -0.442 37.788 38.487 -0.429 0.000 1.136 278 N HN 0.454 nan 8.380 nan 0.000 0.572 279 R N 0.025 120.548 120.500 0.038 0.000 2.474 279 R HA 0.690 5.030 4.340 0.001 0.000 0.295 279 R C 1.088 177.382 176.300 -0.010 0.000 0.980 279 R CA 0.212 56.318 56.100 0.010 0.000 0.934 279 R CB 1.280 31.600 30.300 0.033 0.000 1.101 279 R HN 0.127 nan 8.270 nan 0.000 0.469 280 A N 1.515 124.307 122.820 -0.047 0.000 2.013 280 A HA -0.016 4.305 4.320 0.001 0.000 0.204 280 A C 1.760 179.309 177.584 -0.059 0.000 1.262 280 A CA 0.323 52.309 52.037 -0.085 0.000 0.800 280 A CB -0.064 18.868 19.000 -0.113 0.000 0.909 280 A HN 0.645 nan 8.150 nan 0.000 0.472 281 E N 0.652 120.819 120.200 -0.056 0.000 2.065 281 E HA -0.234 4.116 4.350 0.001 0.000 0.201 281 E C 1.938 178.547 176.600 0.015 0.000 1.016 281 E CA 2.214 58.593 56.400 -0.036 0.000 0.818 281 E CB -0.419 29.253 29.700 -0.046 0.000 0.749 281 E HN 0.606 nan 8.360 nan 0.000 0.453 282 M N -0.525 119.082 119.600 0.012 0.000 2.067 282 M HA -0.153 4.328 4.480 0.001 0.000 0.260 282 M C 2.456 178.744 176.300 -0.021 0.000 1.069 282 M CA 1.763 57.078 55.300 0.026 0.000 1.117 282 M CB -0.310 32.325 32.600 0.058 0.000 1.334 282 M HN 0.017 nan 8.290 nan 0.000 0.407 283 S N -0.447 115.201 115.700 -0.086 0.000 2.368 283 S HA -0.189 4.281 4.470 0.001 0.000 0.225 283 S C 1.721 176.130 174.600 -0.318 0.000 1.030 283 S CA 1.239 59.243 58.200 -0.327 0.000 0.999 283 S CB -0.538 62.457 63.200 -0.341 0.000 0.844 283 S HN 0.430 nan 8.310 nan 0.000 0.459 284 Y N 2.147 122.287 120.300 -0.267 0.000 2.128 284 Y HA -0.211 4.339 4.550 0.001 0.000 0.284 284 Y C 2.432 178.266 175.900 -0.110 0.000 1.154 284 Y CA 1.324 59.308 58.100 -0.194 0.000 1.149 284 Y CB -0.588 37.774 38.460 -0.164 0.000 0.976 284 Y HN 0.240 nan 8.280 nan 0.000 0.505 285 A N -0.011 122.873 122.820 0.108 0.000 1.930 285 A HA -0.129 4.191 4.320 0.001 0.000 0.217 285 A C 2.213 179.810 177.584 0.022 0.000 1.175 285 A CA 1.737 53.825 52.037 0.084 0.000 0.627 285 A CB -1.028 18.015 19.000 0.072 0.000 0.815 285 A HN 0.571 nan 8.150 nan 0.000 0.443 286 I N -0.682 119.859 120.570 -0.049 0.000 2.226 286 I HA -0.317 3.854 4.170 0.001 0.000 0.245 286 I C 2.460 178.510 176.117 -0.112 0.000 1.100 286 I CA 1.055 62.324 61.300 -0.052 0.000 1.374 286 I CB -0.433 37.558 38.000 -0.015 0.000 1.057 286 I HN 0.366 nan 8.210 nan 0.000 0.413 287 C N -0.208 118.957 119.300 -0.225 0.000 2.429 287 C HA -0.222 4.238 4.460 0.001 0.000 0.277 287 C C 2.813 177.707 174.990 -0.160 0.000 1.262 287 C CA 1.321 60.215 59.018 -0.207 0.000 1.733 287 C CB -1.347 26.245 27.740 -0.248 0.000 2.010 287 C HN 0.558 nan 8.230 nan 0.000 0.483 288 H N 1.527 120.458 119.070 -0.231 0.000 2.319 288 H HA -0.164 4.392 4.556 0.001 0.000 0.299 288 H C 2.340 177.610 175.328 -0.096 0.000 1.092 288 H CA 2.681 58.629 56.048 -0.168 0.000 1.302 288 H CB -0.339 29.351 29.762 -0.121 0.000 1.373 288 H HN 0.543 nan 8.280 nan 0.000 0.497 289 T N -1.646 112.878 114.554 -0.051 0.000 2.977 289 T HA -0.099 4.251 4.350 0.001 0.000 0.271 289 T C 1.909 176.535 174.700 -0.124 0.000 1.105 289 T CA 1.281 63.335 62.100 -0.077 0.000 1.116 289 T CB -0.376 68.490 68.868 -0.003 0.000 0.878 289 T HN 0.352 nan 8.240 nan 0.000 0.509 290 L N 0.290 121.428 121.223 -0.143 0.000 2.591 290 L HA 0.368 4.708 4.340 0.001 0.000 0.228 290 L C 2.062 178.862 176.870 -0.117 0.000 1.133 290 L CA 0.469 55.230 54.840 -0.131 0.000 0.880 290 L CB -0.275 41.681 42.059 -0.171 0.000 1.033 290 L HN 0.613 nan 8.230 nan 0.000 0.450 291 G N -0.071 108.621 108.800 -0.181 0.000 2.157 291 G HA2 -0.238 3.722 3.960 0.001 0.000 0.239 291 G HA3 -0.238 3.722 3.960 0.001 0.000 0.239 291 G C 0.208 175.029 174.900 -0.132 0.000 0.982 291 G CA -0.009 44.990 45.100 -0.168 0.000 0.650 291 G HN 0.083 nan 8.290 nan 0.000 0.527 292 V N 2.138 121.973 119.914 -0.131 0.000 2.322 292 V HA 0.548 4.669 4.120 0.001 0.000 0.258 292 V C 0.815 176.831 176.094 -0.130 0.000 1.074 292 V CA -0.004 62.240 62.300 -0.093 0.000 0.909 292 V CB 0.252 32.034 31.823 -0.068 0.000 1.090 292 V HN 0.445 nan 8.190 nan 0.000 0.486 293 R N 3.790 124.239 120.500 -0.085 0.000 2.888 293 R HA 0.652 4.992 4.340 0.001 0.000 0.266 293 R C -2.505 173.791 176.300 -0.006 0.000 1.020 293 R CA -1.829 54.238 56.100 -0.054 0.000 0.963 293 R CB 0.973 31.274 30.300 0.001 0.000 1.197 293 R HN 0.359 nan 8.270 nan 0.000 0.481 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.139 63.100 0.065 0.000 0.800 294 P CB 0.000 31.766 31.700 0.110 0.000 0.726