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 1tl7_1_C DATA FIRST_RESID 39 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVXXX XXXXXXXXXX XXXXXXXGEK DATA SEQUENCE ATKVQDIKNN LKEAIETIVA AMSNLVPPVE LANPENQFRV DYILSVMNVP DATA SEQUENCE DFDFPPEFYE HAKALWEDEG VRACYERSNE YQLIDCAQYF LDKIDVIKQD DATA SEQUENCE DYVPSDQDLL RCRVLTSGIF ETKFQVDKVN FHMFDVGGQR DERRKWIQCF DATA SEQUENCE NDVTAIIFVV ASSSYNMVIR EDNQTNRLQE ALNLFKSIWN NRWLRTISVI DATA SEQUENCE LFLNKQDLLA EKVLAGKSKI EDYFPEFARY TTPEDATPEP GEDPRVTRAK DATA SEQUENCE YFIRDEFLRI STASGDGRHY CYPHFTCAVD TENIRRVFND CRDIIQRMHL 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.245 177.584 -0.565 0.000 1.274 39 A CA 0.000 51.836 52.037 -0.335 0.000 0.836 39 A CB 0.000 18.821 19.000 -0.298 0.000 0.831 40 T N 2.628 116.778 114.554 -0.674 0.000 2.829 40 T HA 0.718 5.069 4.350 0.001 0.000 0.280 40 T C -1.060 173.097 174.700 -0.905 0.000 0.999 40 T CA -0.347 61.307 62.100 -0.743 0.000 0.983 40 T CB 0.845 69.359 68.868 -0.591 0.000 0.968 40 T HN 0.558 nan 8.240 nan 0.000 0.446 41 H N 2.360 121.142 119.070 -0.480 0.000 2.860 41 H HA 0.328 4.885 4.556 0.001 0.000 0.312 41 H C -0.189 175.063 175.328 -0.128 0.000 0.995 41 H CA -0.613 55.246 56.048 -0.316 0.000 1.311 41 H CB 1.085 30.586 29.762 -0.435 0.000 1.478 41 H HN 0.323 nan 8.280 nan 0.000 0.508 42 R N 3.172 123.727 120.500 0.091 0.000 2.248 42 R HA 0.279 4.620 4.340 0.001 0.000 0.337 42 R C -0.103 176.389 176.300 0.321 0.000 1.085 42 R CA -0.281 55.993 56.100 0.291 0.000 0.934 42 R CB 0.528 31.055 30.300 0.378 0.000 1.034 42 R HN 0.370 nan 8.270 nan 0.000 0.465 43 L N 4.493 125.930 121.223 0.357 0.000 2.275 43 L HA 0.367 4.707 4.340 0.001 0.000 0.288 43 L C -0.544 176.528 176.870 0.336 0.000 1.046 43 L CA -0.935 54.088 54.840 0.304 0.000 0.805 43 L CB 1.115 43.363 42.059 0.315 0.000 1.193 43 L HN 0.326 nan 8.230 nan 0.000 0.426 44 L N 4.637 125.984 121.223 0.208 0.000 2.307 44 L HA 0.510 4.851 4.340 0.001 0.000 0.284 44 L C -0.791 176.089 176.870 0.018 0.000 1.023 44 L CA -0.093 54.833 54.840 0.143 0.000 0.810 44 L CB 1.496 43.560 42.059 0.007 0.000 1.231 44 L HN 0.422 nan 8.230 nan 0.000 0.423 45 L N 6.366 127.578 121.223 -0.019 0.000 2.265 45 L HA 0.514 4.854 4.340 0.001 0.000 0.289 45 L C -0.785 175.941 176.870 -0.240 0.000 1.033 45 L CA -0.146 54.621 54.840 -0.121 0.000 0.814 45 L CB 1.005 43.008 42.059 -0.094 0.000 1.203 45 L HN 0.540 nan 8.230 nan 0.000 0.423 46 L N 3.015 124.061 121.223 -0.294 0.000 2.341 46 L HA 0.993 5.333 4.340 0.001 0.000 0.267 46 L C 0.143 176.723 176.870 -0.483 0.000 1.009 46 L CA -0.741 53.806 54.840 -0.487 0.000 0.819 46 L CB 2.165 43.964 42.059 -0.433 0.000 1.323 46 L HN 0.675 nan 8.230 nan 0.000 0.425 47 G N 0.293 108.892 108.800 -0.336 0.000 2.358 47 G HA2 0.459 4.420 3.960 0.001 0.000 0.303 47 G HA3 0.459 4.420 3.960 0.001 0.000 0.303 47 G C -1.119 173.817 174.900 0.059 0.000 1.537 47 G CA -0.177 44.649 45.100 -0.456 0.000 0.928 47 G HN 0.818 nan 8.290 nan 0.000 0.656 48 A N -0.344 122.515 122.820 0.065 0.000 2.297 48 A HA 0.684 5.005 4.320 0.001 0.000 0.279 48 A C 1.388 179.039 177.584 0.112 0.000 1.219 48 A CA 0.815 52.947 52.037 0.160 0.000 0.827 48 A CB -0.368 18.722 19.000 0.151 0.000 1.129 48 A HN 2.295 nan 8.150 nan 0.000 0.511 49 G N -2.006 106.855 108.800 0.102 0.000 2.378 49 G HA2 0.444 4.404 3.960 0.001 0.000 0.255 49 G HA3 0.444 4.404 3.960 0.001 0.000 0.255 49 G C 0.097 175.024 174.900 0.045 0.000 1.270 49 G CA 0.500 45.646 45.100 0.077 0.000 0.876 49 G HN 0.901 nan 8.290 nan 0.000 0.521 50 E N 0.221 120.440 120.200 0.032 0.000 3.170 50 E HA -0.324 4.027 4.350 0.001 0.000 0.284 50 E C 1.923 178.519 176.600 -0.007 0.000 0.967 50 E CA 0.857 57.264 56.400 0.011 0.000 0.919 50 E CB -1.397 28.311 29.700 0.013 0.000 1.469 50 E HN 0.695 nan 8.360 nan 0.000 0.444 51 S N -0.796 114.896 115.700 -0.013 0.000 2.442 51 S HA 0.036 4.507 4.470 0.001 0.000 0.236 51 S C 1.632 176.201 174.600 -0.052 0.000 1.007 51 S CA 0.873 59.049 58.200 -0.040 0.000 0.965 51 S CB 0.429 63.579 63.200 -0.085 0.000 0.773 51 S HN 1.049 nan 8.310 nan 0.000 0.504 52 G N 0.825 109.596 108.800 -0.049 0.000 2.155 52 G HA2 -0.166 3.795 3.960 0.001 0.000 0.135 52 G HA3 -0.166 3.795 3.960 0.001 0.000 0.135 52 G C 0.546 175.403 174.900 -0.070 0.000 1.023 52 G CA 0.124 45.192 45.100 -0.054 0.000 0.688 52 G HN 0.452 nan 8.290 nan 0.000 0.499 53 K N 0.420 120.774 120.400 -0.076 0.000 2.002 53 K HA -0.011 4.310 4.320 0.001 0.000 0.209 53 K C 2.558 179.108 176.600 -0.083 0.000 1.048 53 K CA 1.645 57.878 56.287 -0.091 0.000 0.930 53 K CB -0.233 32.227 32.500 -0.066 0.000 0.714 53 K HN 0.265 nan 8.250 nan 0.000 0.438 54 S N 0.606 116.263 115.700 -0.071 0.000 2.419 54 S HA -0.098 4.372 4.470 0.001 0.000 0.233 54 S C 1.891 176.433 174.600 -0.097 0.000 1.016 54 S CA 1.461 59.608 58.200 -0.088 0.000 0.974 54 S CB -0.264 62.880 63.200 -0.093 0.000 0.786 54 S HN 0.342 nan 8.310 nan 0.000 0.492 55 T N 2.194 116.695 114.554 -0.088 0.000 2.915 55 T HA 0.105 4.455 4.350 0.001 0.000 0.269 55 T C 1.631 176.263 174.700 -0.113 0.000 1.071 55 T CA 0.778 62.821 62.100 -0.095 0.000 1.132 55 T CB -0.235 68.583 68.868 -0.084 0.000 0.878 55 T HN 0.353 nan 8.240 nan 0.000 0.479 56 I N 0.753 121.255 120.570 -0.113 0.000 2.333 56 I HA -0.086 4.084 4.170 0.001 0.000 0.246 56 I C 2.325 178.319 176.117 -0.204 0.000 1.106 56 I CA 0.718 61.935 61.300 -0.139 0.000 1.411 56 I CB -0.248 37.679 38.000 -0.121 0.000 1.082 56 I HN 0.077 nan 8.210 nan 0.000 0.420 57 V N 0.882 120.694 119.914 -0.169 0.000 2.490 57 V HA -0.263 3.857 4.120 0.001 0.000 0.250 57 V C 2.352 178.324 176.094 -0.203 0.000 1.061 57 V CA 1.652 63.847 62.300 -0.175 0.000 1.064 57 V CB -0.864 30.896 31.823 -0.106 0.000 0.670 57 V HN 0.380 nan 8.190 nan 0.000 0.461 58 K N -0.322 119.974 120.400 -0.173 0.000 2.002 58 K HA -0.174 4.146 4.320 0.001 0.000 0.209 58 K C 2.375 178.845 176.600 -0.217 0.000 1.048 58 K CA 1.333 57.521 56.287 -0.165 0.000 0.930 58 K CB -0.267 32.155 32.500 -0.130 0.000 0.714 58 K HN 0.366 nan 8.250 nan 0.000 0.438 59 Q N 0.044 119.702 119.800 -0.236 0.000 2.197 59 Q HA -0.136 4.205 4.340 0.001 0.000 0.207 59 Q C 1.966 177.704 176.000 -0.436 0.000 0.984 59 Q CA 1.195 56.826 55.803 -0.287 0.000 0.869 59 Q CB -0.122 28.462 28.738 -0.257 0.000 0.906 59 Q HN 0.370 nan 8.270 nan 0.000 0.426 60 M N -0.376 118.911 119.600 -0.522 0.000 2.296 60 M HA -0.079 4.401 4.480 0.001 0.000 0.265 60 M C 1.829 177.770 176.300 -0.597 0.000 1.064 60 M CA 1.243 56.068 55.300 -0.791 0.000 1.109 60 M CB -0.551 31.467 32.600 -0.970 0.000 1.396 60 M HN 0.163 nan 8.290 nan 0.000 0.430 61 R N -0.321 119.959 120.500 -0.366 0.000 2.127 61 R HA 0.064 4.404 4.340 0.001 0.000 0.217 61 R C 2.124 178.293 176.300 -0.218 0.000 1.074 61 R CA 0.612 56.573 56.100 -0.231 0.000 0.991 61 R CB 0.022 30.232 30.300 -0.150 0.000 0.895 61 R HN 0.250 nan 8.270 nan 0.000 0.450 62 I N 1.287 121.709 120.570 -0.247 0.000 2.127 62 I HA -0.266 3.904 4.170 0.001 0.000 0.241 62 I C 2.305 178.276 176.117 -0.244 0.000 1.075 62 I CA 1.700 62.876 61.300 -0.208 0.000 1.334 62 I CB -0.876 37.001 38.000 -0.204 0.000 1.040 62 I HN 0.162 nan 8.210 nan 0.000 0.405 63 L N -0.416 120.563 121.223 -0.406 0.000 2.084 63 L HA -0.104 4.237 4.340 0.001 0.000 0.202 63 L C 1.738 178.334 176.870 -0.457 0.000 1.074 63 L CA 1.036 55.553 54.840 -0.538 0.000 0.757 63 L CB -0.545 40.958 42.059 -0.927 0.000 0.918 63 L HN 0.320 nan 8.230 nan 0.000 0.444 64 H N -1.193 117.760 119.070 -0.195 0.000 2.486 64 H HA 0.443 5.000 4.556 0.001 0.000 0.284 64 H C -0.110 175.206 175.328 -0.020 0.000 1.103 64 H CA -0.041 55.959 56.048 -0.081 0.000 1.089 64 H CB 0.210 29.949 29.762 -0.039 0.000 1.603 64 H HN 0.028 nan 8.280 nan 0.000 0.557 87 E N 1.602 121.785 120.200 -0.029 0.000 2.230 87 E HA 0.066 4.416 4.350 0.001 0.000 0.192 87 E C 1.988 178.568 176.600 -0.034 0.000 0.987 87 E CA 0.491 56.875 56.400 -0.026 0.000 0.841 87 E CB -0.072 29.614 29.700 -0.023 0.000 0.783 87 E HN 0.497 nan 8.360 nan 0.000 0.481 88 K N 1.105 121.478 120.400 -0.045 0.000 2.281 88 K HA -0.029 4.291 4.320 0.001 0.000 0.203 88 K C 2.063 178.626 176.600 -0.063 0.000 1.046 88 K CA 0.937 57.189 56.287 -0.059 0.000 0.938 88 K CB -0.135 32.317 32.500 -0.081 0.000 0.737 88 K HN 0.034 nan 8.250 nan 0.000 0.458 89 A N 1.198 123.987 122.820 -0.052 0.000 1.883 89 A HA -0.207 4.114 4.320 0.001 0.000 0.217 89 A C 2.343 179.908 177.584 -0.031 0.000 1.186 89 A CA 2.283 54.293 52.037 -0.044 0.000 0.624 89 A CB -1.034 17.946 19.000 -0.033 0.000 0.822 89 A HN 0.328 nan 8.150 nan 0.000 0.444 90 T N -0.998 113.541 114.554 -0.024 0.000 2.915 90 T HA -0.068 4.283 4.350 0.001 0.000 0.269 90 T C 1.641 176.330 174.700 -0.019 0.000 1.071 90 T CA 1.651 63.741 62.100 -0.016 0.000 1.132 90 T CB -0.326 68.536 68.868 -0.010 0.000 0.878 90 T HN 0.546 nan 8.240 nan 0.000 0.479 91 K N 0.511 120.896 120.400 -0.024 0.000 2.487 91 K HA 0.112 4.433 4.320 0.001 0.000 0.192 91 K C 1.890 178.478 176.600 -0.020 0.000 1.027 91 K CA 0.195 56.469 56.287 -0.021 0.000 1.054 91 K CB 0.224 32.713 32.500 -0.018 0.000 0.824 91 K HN 0.255 nan 8.250 nan 0.000 0.510 92 V N 0.938 120.841 119.914 -0.019 0.000 2.379 92 V HA -0.246 3.874 4.120 0.001 0.000 0.245 92 V C 2.406 178.467 176.094 -0.055 0.000 1.044 92 V CA 1.645 63.953 62.300 0.014 0.000 1.036 92 V CB -0.449 31.401 31.823 0.044 0.000 0.664 92 V HN 0.273 nan 8.190 nan 0.000 0.453 93 Q N 1.190 120.947 119.800 -0.070 0.000 2.014 93 Q HA -0.254 4.086 4.340 0.001 0.000 0.207 93 Q C 1.885 177.820 176.000 -0.108 0.000 0.993 93 Q CA 2.425 58.161 55.803 -0.112 0.000 0.850 93 Q CB -0.740 27.972 28.738 -0.044 0.000 0.916 93 Q HN 0.658 nan 8.270 nan 0.000 0.417 94 D N -0.304 120.063 120.400 -0.055 0.000 2.190 94 D HA -0.166 4.474 4.640 0.001 0.000 0.200 94 D C 1.961 178.215 176.300 -0.077 0.000 0.992 94 D CA 1.385 55.363 54.000 -0.036 0.000 0.854 94 D CB -0.105 40.687 40.800 -0.014 0.000 0.936 94 D HN 0.407 nan 8.370 nan 0.000 0.462 95 I N 0.905 121.393 120.570 -0.137 0.000 2.233 95 I HA -0.222 3.949 4.170 0.001 0.000 0.243 95 I C 2.373 178.270 176.117 -0.366 0.000 1.093 95 I CA 0.992 62.101 61.300 -0.320 0.000 1.380 95 I CB -0.081 37.739 38.000 -0.301 0.000 1.067 95 I HN -0.100 nan 8.210 nan 0.000 0.413 96 K N 0.859 121.085 120.400 -0.290 0.000 2.057 96 K HA -0.171 4.149 4.320 0.001 0.000 0.207 96 K C 1.787 178.368 176.600 -0.031 0.000 1.049 96 K CA 1.762 57.863 56.287 -0.309 0.000 0.931 96 K CB -0.370 31.606 32.500 -0.873 0.000 0.714 96 K HN 0.384 nan 8.250 nan 0.000 0.440 97 N N 0.717 119.420 118.700 0.005 0.000 2.149 97 N HA -0.164 4.576 4.740 0.001 0.000 0.188 97 N C 1.521 177.095 175.510 0.107 0.000 1.019 97 N CA 1.213 54.361 53.050 0.164 0.000 0.857 97 N CB -0.126 38.419 38.487 0.097 0.000 0.997 97 N HN 0.275 nan 8.380 nan 0.000 0.426 98 N N 0.453 119.172 118.700 0.032 0.000 2.080 98 N HA -0.116 4.625 4.740 0.001 0.000 0.189 98 N C 1.730 177.297 175.510 0.094 0.000 1.036 98 N CA 0.490 53.583 53.050 0.071 0.000 0.846 98 N CB -0.085 38.455 38.487 0.089 0.000 1.015 98 N HN 0.064 nan 8.380 nan 0.000 0.423 99 L N 2.182 123.425 121.223 0.033 0.000 2.051 99 L HA -0.240 4.100 4.340 0.001 0.000 0.214 99 L C 2.160 179.113 176.870 0.137 0.000 1.076 99 L CA 1.779 56.660 54.840 0.069 0.000 0.758 99 L CB -0.408 41.675 42.059 0.040 0.000 0.890 99 L HN 0.086 nan 8.230 nan 0.000 0.433 100 K N -0.681 119.869 120.400 0.251 0.000 2.002 100 K HA -0.197 4.124 4.320 0.001 0.000 0.209 100 K C 1.981 178.634 176.600 0.088 0.000 1.048 100 K CA 1.846 58.284 56.287 0.252 0.000 0.930 100 K CB -0.165 32.410 32.500 0.126 0.000 0.714 100 K HN 0.460 nan 8.250 nan 0.000 0.438 101 E N 0.110 120.348 120.200 0.064 0.000 2.058 101 E HA -0.244 4.106 4.350 0.001 0.000 0.194 101 E C 2.016 178.644 176.600 0.047 0.000 0.997 101 E CA 1.126 57.549 56.400 0.039 0.000 0.801 101 E CB -0.212 29.519 29.700 0.052 0.000 0.746 101 E HN 0.426 nan 8.360 nan 0.000 0.450 102 A N 1.517 124.369 122.820 0.054 0.000 1.859 102 A HA -0.247 4.073 4.320 0.001 0.000 0.217 102 A C 2.264 179.841 177.584 -0.012 0.000 1.198 102 A CA 1.747 53.800 52.037 0.027 0.000 0.629 102 A CB -0.717 18.273 19.000 -0.017 0.000 0.830 102 A HN 0.270 nan 8.150 nan 0.000 0.446 103 I N 0.925 121.464 120.570 -0.052 0.000 2.142 103 I HA -0.260 3.911 4.170 0.001 0.000 0.240 103 I C 2.466 178.581 176.117 -0.003 0.000 1.078 103 I CA 2.463 63.729 61.300 -0.057 0.000 1.343 103 I CB -0.643 37.314 38.000 -0.071 0.000 1.046 103 I HN 0.656 nan 8.210 nan 0.000 0.405 104 E N -1.072 119.129 120.200 0.001 0.000 2.267 104 E HA -0.215 4.135 4.350 0.001 0.000 0.197 104 E C 1.749 178.332 176.600 -0.029 0.000 0.998 104 E CA 1.756 58.142 56.400 -0.023 0.000 0.830 104 E CB -0.779 28.886 29.700 -0.060 0.000 0.751 104 E HN 0.486 nan 8.360 nan 0.000 0.491 105 T N 1.310 115.865 114.554 0.002 0.000 2.809 105 T HA 0.048 4.398 4.350 0.001 0.000 0.260 105 T C 1.927 176.588 174.700 -0.065 0.000 1.039 105 T CA 0.966 63.068 62.100 0.003 0.000 1.141 105 T CB -0.131 68.801 68.868 0.107 0.000 0.869 105 T HN 0.153 nan 8.240 nan 0.000 0.437 106 I N 2.033 122.624 120.570 0.036 0.000 2.226 106 I HA -0.180 3.991 4.170 0.001 0.000 0.245 106 I C 2.669 178.757 176.117 -0.047 0.000 1.100 106 I CA 1.085 62.412 61.300 0.046 0.000 1.374 106 I CB -0.713 37.409 38.000 0.204 0.000 1.057 106 I HN 0.160 nan 8.210 nan 0.000 0.413 107 V N -0.388 119.514 119.914 -0.019 0.000 2.343 107 V HA -0.182 3.939 4.120 0.001 0.000 0.247 107 V C 2.673 178.721 176.094 -0.077 0.000 1.051 107 V CA 1.568 63.854 62.300 -0.024 0.000 1.036 107 V CB -1.516 30.305 31.823 -0.004 0.000 0.654 107 V HN 0.337 nan 8.190 nan 0.000 0.451 108 A N 1.107 123.863 122.820 -0.107 0.000 1.883 108 A HA -0.019 4.301 4.320 0.001 0.000 0.217 108 A C 2.513 179.988 177.584 -0.182 0.000 1.186 108 A CA 2.709 54.670 52.037 -0.127 0.000 0.624 108 A CB -1.269 17.660 19.000 -0.120 0.000 0.822 108 A HN 1.011 nan 8.150 nan 0.000 0.444 109 A N -0.709 121.911 122.820 -0.333 0.000 2.019 109 A HA -0.117 4.204 4.320 0.001 0.000 0.219 109 A C 2.191 179.634 177.584 -0.235 0.000 1.164 109 A CA 1.704 53.471 52.037 -0.450 0.000 0.644 109 A CB -0.623 17.637 19.000 -1.234 0.000 0.805 109 A HN 0.577 nan 8.150 nan 0.000 0.449 110 M N 0.369 119.877 119.600 -0.152 0.000 2.073 110 M HA -0.214 4.266 4.480 0.001 0.000 0.258 110 M C 2.482 178.754 176.300 -0.047 0.000 1.070 110 M CA 2.250 57.513 55.300 -0.061 0.000 1.103 110 M CB -0.686 31.898 32.600 -0.028 0.000 1.321 110 M HN 0.639 nan 8.290 nan 0.000 0.405 111 S N -0.365 115.302 115.700 -0.056 0.000 2.453 111 S HA -0.051 4.420 4.470 0.001 0.000 0.231 111 S C 1.274 175.851 174.600 -0.038 0.000 1.005 111 S CA 1.365 59.540 58.200 -0.042 0.000 0.949 111 S CB -0.559 62.614 63.200 -0.043 0.000 0.774 111 S HN 0.453 nan 8.310 nan 0.000 0.510 112 N N 0.747 119.416 118.700 -0.052 0.000 2.405 112 N HA 0.341 5.082 4.740 0.001 0.000 0.175 112 N C 0.188 175.688 175.510 -0.016 0.000 1.051 112 N CA 0.024 53.052 53.050 -0.037 0.000 0.899 112 N CB -0.213 38.245 38.487 -0.048 0.000 1.000 112 N HN 0.359 nan 8.380 nan 0.000 0.451 113 L N 0.737 121.951 121.223 -0.015 0.000 2.482 113 L HA 0.112 4.452 4.340 0.001 0.000 0.273 113 L C -0.191 176.691 176.870 0.020 0.000 1.228 113 L CA -0.040 54.813 54.840 0.022 0.000 0.827 113 L CB 0.466 42.550 42.059 0.042 0.000 1.099 113 L HN -0.135 nan 8.230 nan 0.000 0.494 114 V N 2.030 121.962 119.914 0.029 0.000 2.447 114 V HA 0.308 4.428 4.120 0.001 0.000 0.292 114 V C -1.713 174.396 176.094 0.025 0.000 1.021 114 V CA -1.249 61.063 62.300 0.021 0.000 0.850 114 V CB 1.274 33.107 31.823 0.017 0.000 1.005 114 V HN 0.713 nan 8.190 nan 0.000 0.426 115 P HA 0.373 nan 4.420 nan 0.000 0.272 115 P C -2.640 174.671 177.300 0.018 0.000 1.230 115 P CA -1.149 61.961 63.100 0.017 0.000 0.788 115 P CB 0.545 32.255 31.700 0.015 0.000 0.949 116 P HA 0.035 nan 4.420 nan 0.000 0.272 116 P C -0.673 176.635 177.300 0.012 0.000 1.254 116 P CA -0.085 63.018 63.100 0.005 0.000 0.795 116 P CB 0.466 32.164 31.700 -0.003 0.000 1.022 117 V N 0.518 120.438 119.914 0.010 0.000 2.409 117 V HA 0.265 4.386 4.120 0.001 0.000 0.291 117 V C 0.401 176.502 176.094 0.012 0.000 1.020 117 V CA -0.512 61.800 62.300 0.020 0.000 0.848 117 V CB 1.068 32.913 31.823 0.037 0.000 0.990 117 V HN 0.461 nan 8.190 nan 0.000 0.430 118 E N 4.058 124.265 120.200 0.012 0.000 2.266 118 E HA 0.523 4.873 4.350 0.001 0.000 0.277 118 E C -0.722 175.885 176.600 0.011 0.000 1.018 118 E CA -0.642 55.761 56.400 0.005 0.000 0.840 118 E CB 1.839 31.540 29.700 0.001 0.000 1.082 118 E HN 0.509 nan 8.360 nan 0.000 0.395 119 L N 1.487 122.713 121.223 0.005 0.000 2.467 119 L HA 0.075 4.415 4.340 0.001 0.000 0.270 119 L C 1.263 178.139 176.870 0.011 0.000 1.205 119 L CA -0.067 54.781 54.840 0.013 0.000 0.828 119 L CB 0.388 42.450 42.059 0.005 0.000 1.101 119 L HN 0.713 nan 8.230 nan 0.000 0.479 120 A N 1.813 124.642 122.820 0.015 0.000 2.123 120 A HA 0.064 4.384 4.320 0.001 0.000 0.214 120 A C 0.562 178.153 177.584 0.011 0.000 1.152 120 A CA 0.483 52.526 52.037 0.011 0.000 0.728 120 A CB -0.187 18.818 19.000 0.009 0.000 0.814 120 A HN 0.787 nan 8.150 nan 0.000 0.464 121 N N -0.267 118.442 118.700 0.014 0.000 2.617 121 N HA 0.253 4.993 4.740 0.001 0.000 0.263 121 N C -2.635 172.884 175.510 0.015 0.000 1.074 121 N CA -1.178 51.884 53.050 0.019 0.000 0.841 121 N CB 1.633 40.137 38.487 0.029 0.000 1.221 121 N HN -0.118 nan 8.380 nan 0.000 0.529 122 P HA -0.177 nan 4.420 nan 0.000 0.218 122 P C 0.828 178.114 177.300 -0.023 0.000 1.146 122 P CA 1.414 64.501 63.100 -0.022 0.000 0.820 122 P CB 0.580 32.272 31.700 -0.013 0.000 0.778 123 E N -0.501 119.728 120.200 0.047 0.000 2.049 123 E HA -0.217 4.134 4.350 0.001 0.000 0.198 123 E C 1.782 178.464 176.600 0.136 0.000 1.007 123 E CA 1.249 57.732 56.400 0.138 0.000 0.809 123 E CB -1.074 28.707 29.700 0.136 0.000 0.749 123 E HN 0.292 nan 8.360 nan 0.000 0.450 124 N N 0.698 119.446 118.700 0.081 0.000 2.405 124 N HA -0.235 4.505 4.740 0.001 0.000 0.189 124 N C 1.696 177.216 175.510 0.017 0.000 1.021 124 N CA 1.148 54.245 53.050 0.078 0.000 0.891 124 N CB -0.170 38.353 38.487 0.061 0.000 0.955 124 N HN 0.174 nan 8.380 nan 0.000 0.443 125 Q N 0.790 120.519 119.800 -0.119 0.000 2.133 125 Q HA -0.150 4.191 4.340 0.001 0.000 0.208 125 Q C 1.516 177.376 176.000 -0.233 0.000 0.991 125 Q CA 1.645 57.300 55.803 -0.246 0.000 0.867 125 Q CB -0.566 27.904 28.738 -0.447 0.000 0.911 125 Q HN 0.346 nan 8.270 nan 0.000 0.417 126 F N -0.106 119.859 119.950 0.024 0.000 2.171 126 F HA -0.114 4.413 4.527 0.001 0.000 0.300 126 F C 2.280 178.094 175.800 0.022 0.000 1.090 126 F CA 1.554 59.565 58.000 0.018 0.000 1.293 126 F CB -0.366 38.640 39.000 0.010 0.000 1.013 126 F HN 0.091 nan 8.300 nan 0.000 0.486 127 R N -0.189 120.427 120.500 0.193 0.000 2.115 127 R HA -0.062 4.278 4.340 0.001 0.000 0.230 127 R C 2.153 178.543 176.300 0.149 0.000 1.111 127 R CA 1.083 57.269 56.100 0.144 0.000 0.976 127 R CB -0.757 29.647 30.300 0.174 0.000 0.870 127 R HN 0.154 nan 8.270 nan 0.000 0.445 128 V N 1.572 121.536 119.914 0.083 0.000 2.295 128 V HA -0.241 3.879 4.120 0.001 0.000 0.246 128 V C 1.584 177.693 176.094 0.026 0.000 1.049 128 V CA 1.897 64.221 62.300 0.040 0.000 1.024 128 V CB -0.394 31.425 31.823 -0.008 0.000 0.648 128 V HN 0.291 nan 8.190 nan 0.000 0.447 129 D N -1.186 119.233 120.400 0.030 0.000 2.178 129 D HA -0.184 4.456 4.640 0.001 0.000 0.201 129 D C 1.898 178.224 176.300 0.043 0.000 0.980 129 D CA 1.448 55.464 54.000 0.027 0.000 0.842 129 D CB -0.116 40.716 40.800 0.052 0.000 0.948 129 D HN 0.571 nan 8.370 nan 0.000 0.472 130 Y N 2.128 122.408 120.300 -0.034 0.000 2.060 130 Y HA -0.215 4.335 4.550 0.001 0.000 0.276 130 Y C 2.272 178.148 175.900 -0.041 0.000 1.127 130 Y CA 1.199 59.259 58.100 -0.066 0.000 1.104 130 Y CB -0.500 37.841 38.460 -0.198 0.000 0.983 130 Y HN -0.191 nan 8.280 nan 0.000 0.483 131 I N 0.604 121.132 120.570 -0.069 0.000 2.229 131 I HA -0.362 3.808 4.170 0.001 0.000 0.250 131 I C 2.473 178.456 176.117 -0.223 0.000 1.096 131 I CA 1.709 62.932 61.300 -0.129 0.000 1.358 131 I CB -1.632 36.394 38.000 0.044 0.000 1.047 131 I HN 0.406 nan 8.210 nan 0.000 0.422 132 L N 0.512 121.641 121.223 -0.156 0.000 2.072 132 L HA -0.170 4.171 4.340 0.001 0.000 0.205 132 L C 2.802 179.559 176.870 -0.188 0.000 1.079 132 L CA 1.519 56.271 54.840 -0.147 0.000 0.752 132 L CB -0.712 41.292 42.059 -0.092 0.000 0.906 132 L HN 0.321 nan 8.230 nan 0.000 0.436 133 S N 0.313 115.892 115.700 -0.202 0.000 2.383 133 S HA -0.161 4.309 4.470 0.001 0.000 0.229 133 S C 1.716 176.165 174.600 -0.251 0.000 1.030 133 S CA 1.385 59.471 58.200 -0.190 0.000 1.002 133 S CB -1.006 62.102 63.200 -0.153 0.000 0.829 133 S HN 0.352 nan 8.310 nan 0.000 0.467 134 V N -1.182 118.489 119.914 -0.405 0.000 3.633 134 V HA 0.353 4.474 4.120 0.001 0.000 0.283 134 V C 2.028 177.810 176.094 -0.519 0.000 1.305 134 V CA 0.726 62.745 62.300 -0.469 0.000 1.153 134 V CB -0.928 30.486 31.823 -0.680 0.000 0.950 134 V HN 0.500 nan 8.190 nan 0.000 0.432 135 M N 1.766 121.142 119.600 -0.374 0.000 2.082 135 M HA -0.164 4.316 4.480 0.001 0.000 0.258 135 M C 1.483 177.627 176.300 -0.260 0.000 1.069 135 M CA 2.254 57.371 55.300 -0.306 0.000 1.102 135 M CB -0.130 32.351 32.600 -0.198 0.000 1.336 135 M HN 0.476 nan 8.290 nan 0.000 0.404 136 N N 0.271 118.852 118.700 -0.199 0.000 2.268 136 N HA 0.126 4.867 4.740 0.001 0.000 0.204 136 N C -0.484 174.946 175.510 -0.134 0.000 1.124 136 N CA 0.027 52.991 53.050 -0.144 0.000 0.838 136 N CB 0.235 38.664 38.487 -0.097 0.000 0.994 136 N HN 0.173 nan 8.380 nan 0.000 0.489 137 V N 3.021 122.825 119.914 -0.182 0.000 2.644 137 V HA -0.046 4.074 4.120 0.001 0.000 0.305 137 V C -0.837 175.215 176.094 -0.071 0.000 1.053 137 V CA -0.558 61.675 62.300 -0.112 0.000 1.186 137 V CB 0.485 32.253 31.823 -0.092 0.000 0.895 137 V HN 0.111 nan 8.190 nan 0.000 0.490 138 P HA -0.038 nan 4.420 nan 0.000 0.208 138 P C -0.119 177.199 177.300 0.029 0.000 1.200 138 P CA 0.902 64.001 63.100 -0.001 0.000 0.924 138 P CB 0.141 31.843 31.700 0.003 0.000 0.774 139 D N -1.204 119.224 120.400 0.046 0.000 2.472 139 D HA 0.263 4.904 4.640 0.001 0.000 0.234 139 D C -0.995 175.364 176.300 0.098 0.000 1.088 139 D CA -0.414 53.631 54.000 0.074 0.000 0.882 139 D CB -0.229 40.601 40.800 0.049 0.000 1.037 139 D HN -0.096 nan 8.370 nan 0.000 0.520 140 F N 2.380 122.271 119.950 -0.097 0.000 2.427 140 F HA 0.155 4.682 4.527 0.001 0.000 0.352 140 F C 1.253 176.997 175.800 -0.093 0.000 1.100 140 F CA -0.677 57.175 58.000 -0.247 0.000 1.191 140 F CB 0.980 39.608 39.000 -0.619 0.000 1.128 140 F HN 0.292 nan 8.300 nan 0.000 0.533 141 D N 5.073 125.104 120.400 -0.614 0.000 2.269 141 D HA -0.164 4.477 4.640 0.001 0.000 0.208 141 D C 0.572 176.738 176.300 -0.224 0.000 0.963 141 D CA 0.737 54.537 54.000 -0.334 0.000 0.864 141 D CB -0.171 40.441 40.800 -0.313 0.000 0.936 141 D HN 0.592 nan 8.370 nan 0.000 0.505 142 F N 0.324 119.757 119.950 -0.862 0.000 2.905 142 F HA -0.167 4.360 4.527 0.001 0.000 0.291 142 F C -1.833 173.959 175.800 -0.013 0.000 1.002 142 F CA -0.487 57.319 58.000 -0.323 0.000 0.978 142 F CB -1.775 37.278 39.000 0.089 0.000 1.036 142 F HN 0.053 nan 8.300 nan 0.000 0.820 143 P HA 0.034 nan 4.420 nan 0.000 0.270 143 P C -1.997 175.503 177.300 0.334 0.000 1.223 143 P CA -0.975 62.187 63.100 0.102 0.000 0.785 143 P CB 0.712 32.415 31.700 0.006 0.000 0.923 144 P HA -0.221 nan 4.420 nan 0.000 0.217 144 P C 1.239 178.679 177.300 0.233 0.000 1.151 144 P CA 1.793 65.054 63.100 0.269 0.000 0.849 144 P CB -0.074 31.688 31.700 0.102 0.000 0.787 145 E N -1.129 119.142 120.200 0.120 0.000 2.058 145 E HA -0.211 4.139 4.350 0.001 0.000 0.194 145 E C 1.768 178.319 176.600 -0.082 0.000 0.997 145 E CA 0.909 57.248 56.400 -0.102 0.000 0.801 145 E CB -1.528 28.169 29.700 -0.005 0.000 0.746 145 E HN 0.196 nan 8.360 nan 0.000 0.450 146 F N 0.998 121.035 119.950 0.146 0.000 2.063 146 F HA -0.356 4.172 4.527 0.001 0.000 0.298 146 F C 1.821 177.648 175.800 0.044 0.000 1.105 146 F CA 1.665 59.816 58.000 0.253 0.000 1.215 146 F CB -0.801 38.312 39.000 0.187 0.000 0.972 146 F HN 0.034 nan 8.300 nan 0.000 0.483 147 Y N 0.751 121.000 120.300 -0.086 0.000 2.207 147 Y HA -0.202 4.348 4.550 0.000 0.000 0.287 147 Y C 2.511 178.280 175.900 -0.218 0.000 1.156 147 Y CA 1.837 59.798 58.100 -0.232 0.000 1.182 147 Y CB -0.893 37.529 38.460 -0.065 0.000 0.979 147 Y HN 0.237 nan 8.280 nan 0.000 0.521 148 E N -0.793 119.353 120.200 -0.090 0.000 2.031 148 E HA -0.209 4.141 4.350 0.001 0.000 0.193 148 E C 1.952 178.447 176.600 -0.174 0.000 0.994 148 E CA 1.386 57.679 56.400 -0.177 0.000 0.800 148 E CB -0.361 29.153 29.700 -0.311 0.000 0.752 148 E HN 0.611 nan 8.360 nan 0.000 0.447 149 H N 0.520 119.555 119.070 -0.057 0.000 2.387 149 H HA -0.043 4.513 4.556 0.001 0.000 0.299 149 H C 2.129 177.438 175.328 -0.032 0.000 1.090 149 H CA 1.302 57.332 56.048 -0.030 0.000 1.332 149 H CB -0.431 29.323 29.762 -0.014 0.000 1.386 149 H HN 0.215 nan 8.280 nan 0.000 0.516 150 A N 1.519 124.294 122.820 -0.074 0.000 1.835 150 A HA -0.199 4.122 4.320 0.001 0.000 0.215 150 A C 2.451 180.017 177.584 -0.031 0.000 1.199 150 A CA 1.840 53.771 52.037 -0.176 0.000 0.615 150 A CB -0.516 18.146 19.000 -0.565 0.000 0.838 150 A HN 0.362 nan 8.150 nan 0.000 0.444 151 K N -0.332 120.057 120.400 -0.019 0.000 2.044 151 K HA -0.178 4.143 4.320 0.001 0.000 0.210 151 K C 2.149 178.825 176.600 0.127 0.000 1.049 151 K CA 1.575 57.916 56.287 0.090 0.000 0.927 151 K CB -0.445 32.092 32.500 0.062 0.000 0.713 151 K HN 0.369 nan 8.250 nan 0.000 0.443 152 A N 1.493 124.360 122.820 0.077 0.000 1.881 152 A HA -0.245 4.075 4.320 0.001 0.000 0.219 152 A C 2.184 179.836 177.584 0.112 0.000 1.215 152 A CA 2.152 54.239 52.037 0.083 0.000 0.648 152 A CB -1.038 18.014 19.000 0.087 0.000 0.832 152 A HN 0.385 nan 8.150 nan 0.000 0.455 153 L N -2.341 118.962 121.223 0.133 0.000 2.013 153 L HA -0.254 4.086 4.340 0.001 0.000 0.212 153 L C 2.638 179.644 176.870 0.226 0.000 1.073 153 L CA 1.930 56.860 54.840 0.150 0.000 0.753 153 L CB -0.614 41.526 42.059 0.136 0.000 0.890 153 L HN 0.777 nan 8.230 nan 0.000 0.432 154 W N 1.326 122.618 121.300 -0.014 0.000 2.338 154 W HA -0.227 4.433 4.660 -0.000 0.000 0.304 154 W C 2.371 178.878 176.519 -0.021 0.000 1.212 154 W CA 0.990 58.316 57.345 -0.031 0.000 1.264 154 W CB 0.163 29.591 29.460 -0.052 0.000 1.142 154 W HN 0.211 nan 8.180 nan 0.000 0.512 155 E N 0.115 120.359 120.200 0.073 0.000 2.110 155 E HA -0.190 4.161 4.350 0.001 0.000 0.193 155 E C 0.641 177.202 176.600 -0.064 0.000 0.988 155 E CA 1.005 57.364 56.400 -0.069 0.000 0.804 155 E CB -1.036 28.658 29.700 -0.011 0.000 0.745 155 E HN 0.284 nan 8.360 nan 0.000 0.458 156 D N 1.827 122.233 120.400 0.011 0.000 2.451 156 D HA -0.099 4.541 4.640 0.001 0.000 0.254 156 D C 1.039 177.336 176.300 -0.006 0.000 1.204 156 D CA 0.264 54.274 54.000 0.016 0.000 0.896 156 D CB 0.750 41.582 40.800 0.054 0.000 1.136 156 D HN 0.131 nan 8.370 nan 0.000 0.499 157 E N 2.757 122.942 120.200 -0.025 0.000 2.130 157 E HA -0.208 4.142 4.350 0.001 0.000 0.196 157 E C 1.757 178.364 176.600 0.011 0.000 0.998 157 E CA 1.462 57.845 56.400 -0.028 0.000 0.806 157 E CB -0.128 29.558 29.700 -0.024 0.000 0.738 157 E HN 0.712 nan 8.360 nan 0.000 0.459 158 G N 0.278 109.094 108.800 0.027 0.000 2.422 158 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 158 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 158 G C 1.643 176.590 174.900 0.079 0.000 1.146 158 G CA 0.880 46.007 45.100 0.045 0.000 0.769 158 G HN 0.236 nan 8.290 nan 0.000 0.547 159 V N 0.798 120.769 119.914 0.096 0.000 2.295 159 V HA -0.200 3.921 4.120 0.001 0.000 0.246 159 V C 2.908 179.142 176.094 0.234 0.000 1.049 159 V CA 2.073 64.470 62.300 0.161 0.000 1.024 159 V CB -0.508 31.432 31.823 0.195 0.000 0.648 159 V HN 0.322 nan 8.190 nan 0.000 0.447 160 R N 0.114 120.713 120.500 0.166 0.000 2.120 160 R HA -0.116 4.225 4.340 0.001 0.000 0.234 160 R C 2.414 178.850 176.300 0.226 0.000 1.123 160 R CA 1.350 57.555 56.100 0.176 0.000 0.975 160 R CB -0.580 29.670 30.300 -0.084 0.000 0.866 160 R HN 0.553 nan 8.270 nan 0.000 0.446 161 A N 0.626 123.530 122.820 0.141 0.000 1.902 161 A HA -0.225 4.095 4.320 0.001 0.000 0.217 161 A C 2.389 180.066 177.584 0.154 0.000 1.181 161 A CA 1.589 53.696 52.037 0.117 0.000 0.623 161 A CB -0.966 18.080 19.000 0.076 0.000 0.818 161 A HN 0.571 nan 8.150 nan 0.000 0.443 162 C N -1.651 117.764 119.300 0.191 0.000 2.440 162 C HA -0.099 4.361 4.460 0.001 0.000 0.278 162 C C 2.474 177.669 174.990 0.341 0.000 1.295 162 C CA 1.188 60.342 59.018 0.226 0.000 1.738 162 C CB -1.438 26.414 27.740 0.186 0.000 1.987 162 C HN 0.701 nan 8.230 nan 0.000 0.492 163 Y N 2.141 122.596 120.300 0.258 0.000 2.181 163 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 163 Y C 2.260 178.261 175.900 0.169 0.000 1.146 163 Y CA 2.237 60.505 58.100 0.281 0.000 1.164 163 Y CB -0.557 38.134 38.460 0.384 0.000 0.982 163 Y HN 0.312 nan 8.280 nan 0.000 0.515 164 E N 0.666 120.866 120.200 0.001 0.000 2.267 164 E HA -0.167 4.184 4.350 0.001 0.000 0.197 164 E C 1.351 177.868 176.600 -0.139 0.000 0.998 164 E CA 1.141 57.454 56.400 -0.145 0.000 0.830 164 E CB -0.263 29.439 29.700 0.002 0.000 0.751 164 E HN 0.554 nan 8.360 nan 0.000 0.491 165 R N 0.675 121.157 120.500 -0.030 0.000 2.586 165 R HA 0.108 4.449 4.340 0.001 0.000 0.306 165 R C 1.540 177.782 176.300 -0.098 0.000 1.079 165 R CA 0.198 56.294 56.100 -0.006 0.000 1.083 165 R CB 0.150 30.511 30.300 0.102 0.000 1.306 165 R HN 0.038 nan 8.270 nan 0.000 0.567 166 S N 0.525 116.013 115.700 -0.353 0.000 2.547 166 S HA -0.136 4.335 4.470 0.001 0.000 0.235 166 S C 1.562 175.676 174.600 -0.811 0.000 0.980 166 S CA 0.876 58.519 58.200 -0.929 0.000 0.941 166 S CB -0.195 62.631 63.200 -0.624 0.000 0.763 166 S HN 0.442 nan 8.310 nan 0.000 0.532 167 N N 1.772 120.219 118.700 -0.421 0.000 2.409 167 N HA -0.089 4.652 4.740 0.001 0.000 0.179 167 N C 0.938 176.344 175.510 -0.173 0.000 1.032 167 N CA 0.755 53.638 53.050 -0.280 0.000 0.898 167 N CB -0.518 37.841 38.487 -0.213 0.000 0.971 167 N HN 0.597 nan 8.380 nan 0.000 0.441 168 E N -0.374 119.752 120.200 -0.124 0.000 2.512 168 E HA 0.013 4.364 4.350 0.001 0.000 0.195 168 E C -0.599 176.113 176.600 0.187 0.000 1.083 168 E CA 0.103 56.539 56.400 0.062 0.000 0.873 168 E CB -0.184 29.599 29.700 0.139 0.000 0.897 168 E HN 0.651 nan 8.360 nan 0.000 0.514 169 Y N -3.315 116.991 120.300 0.010 0.000 2.713 169 Y HA 0.335 4.886 4.550 0.002 0.000 0.335 169 Y C -1.144 174.764 175.900 0.013 0.000 1.222 169 Y CA -1.664 56.444 58.100 0.015 0.000 1.061 169 Y CB 0.611 39.082 38.460 0.019 0.000 1.314 169 Y HN -0.360 nan 8.280 nan 0.000 0.453 170 Q N 2.330 122.250 119.800 0.200 0.000 2.307 170 Q HA 0.426 4.766 4.340 0.001 0.000 0.259 170 Q C -1.492 174.597 176.000 0.148 0.000 0.998 170 Q CA -0.141 55.721 55.803 0.098 0.000 0.923 170 Q CB 1.513 30.307 28.738 0.093 0.000 1.196 170 Q HN 0.720 nan 8.270 nan 0.000 0.416 171 L N 4.274 125.512 121.223 0.026 0.000 2.439 171 L HA 0.427 4.768 4.340 0.001 0.000 0.270 171 L C -0.328 176.568 176.870 0.043 0.000 0.972 171 L CA -0.691 54.193 54.840 0.073 0.000 0.836 171 L CB 1.356 43.422 42.059 0.012 0.000 1.255 171 L HN 0.599 nan 8.230 nan 0.000 0.404 172 I N 0.741 121.355 120.570 0.073 0.000 2.872 172 I HA 0.052 4.222 4.170 0.001 0.000 0.291 172 I C 0.482 176.633 176.117 0.056 0.000 1.216 172 I CA -0.037 61.300 61.300 0.061 0.000 1.424 172 I CB 0.407 38.456 38.000 0.082 0.000 1.351 172 I HN 0.648 nan 8.210 nan 0.000 0.592 173 D N 3.831 124.248 120.400 0.029 0.000 2.092 173 D HA -0.166 4.475 4.640 0.001 0.000 0.193 173 D C 1.976 178.280 176.300 0.007 0.000 0.994 173 D CA 2.181 56.187 54.000 0.009 0.000 0.828 173 D CB -0.154 40.630 40.800 -0.027 0.000 0.963 173 D HN 0.926 nan 8.370 nan 0.000 0.450 174 C N 0.908 120.197 119.300 -0.018 0.000 2.503 174 C HA 0.450 4.910 4.460 0.001 0.000 0.285 174 C C 2.458 177.443 174.990 -0.009 0.000 1.473 174 C CA -0.436 58.513 59.018 -0.115 0.000 1.708 174 C CB -1.468 26.158 27.740 -0.189 0.000 1.638 174 C HN 0.175 nan 8.230 nan 0.000 0.585 175 A N 1.531 124.384 122.820 0.055 0.000 1.836 175 A HA -0.283 4.038 4.320 0.001 0.000 0.215 175 A C 2.326 179.823 177.584 -0.145 0.000 1.214 175 A CA 2.240 54.272 52.037 -0.007 0.000 0.636 175 A CB -1.247 17.774 19.000 0.034 0.000 0.847 175 A HN 0.674 nan 8.150 nan 0.000 0.451 176 Q N -1.977 117.744 119.800 -0.132 0.000 2.096 176 Q HA -0.296 4.045 4.340 0.001 0.000 0.208 176 Q C 1.939 177.956 176.000 0.028 0.000 0.993 176 Q CA 2.673 58.423 55.803 -0.089 0.000 0.862 176 Q CB -0.515 28.303 28.738 0.134 0.000 0.915 176 Q HN 0.717 nan 8.270 nan 0.000 0.416 177 Y N -0.065 120.173 120.300 -0.103 0.000 2.040 177 Y HA -0.309 4.241 4.550 -0.000 0.000 0.275 177 Y C 1.681 177.516 175.900 -0.108 0.000 1.171 177 Y CA 2.325 60.327 58.100 -0.164 0.000 1.123 177 Y CB -0.565 37.668 38.460 -0.379 0.000 0.963 177 Y HN 0.228 nan 8.280 nan 0.000 0.493 178 F N -0.365 119.602 119.950 0.027 0.000 2.186 178 F HA -0.153 4.375 4.527 0.003 0.000 0.299 178 F C 2.289 177.980 175.800 -0.181 0.000 1.090 178 F CA 1.034 58.982 58.000 -0.087 0.000 1.307 178 F CB -1.116 37.894 39.000 0.016 0.000 1.019 178 F HN 0.066 nan 8.300 nan 0.000 0.489 179 L N -0.276 120.881 121.223 -0.109 0.000 2.079 179 L HA -0.226 4.115 4.340 0.001 0.000 0.210 179 L C 1.563 178.393 176.870 -0.067 0.000 1.081 179 L CA 1.262 55.866 54.840 -0.393 0.000 0.752 179 L CB -0.670 40.569 42.059 -1.367 0.000 0.896 179 L HN 0.056 nan 8.230 nan 0.000 0.433 180 D N 0.689 121.146 120.400 0.095 0.000 2.378 180 D HA -0.076 4.564 4.640 0.001 0.000 0.227 180 D C 0.946 177.262 176.300 0.027 0.000 1.012 180 D CA 0.771 54.875 54.000 0.173 0.000 0.905 180 D CB 0.058 40.930 40.800 0.120 0.000 0.895 180 D HN 0.532 nan 8.370 nan 0.000 0.532 181 K N 0.183 120.571 120.400 -0.019 0.000 3.165 181 K HA 0.160 4.481 4.320 0.001 0.000 0.206 181 K C 0.794 177.361 176.600 -0.054 0.000 1.123 181 K CA -0.349 55.909 56.287 -0.048 0.000 0.978 181 K CB 0.469 32.912 32.500 -0.094 0.000 0.749 181 K HN -0.182 nan 8.250 nan 0.000 0.454 182 I N 2.061 122.624 120.570 -0.012 0.000 2.208 182 I HA -0.266 3.905 4.170 0.001 0.000 0.245 182 I C 1.411 177.497 176.117 -0.052 0.000 1.097 182 I CA 1.528 62.834 61.300 0.008 0.000 1.363 182 I CB -0.616 37.416 38.000 0.053 0.000 1.051 182 I HN 0.353 nan 8.210 nan 0.000 0.413 183 D N 0.692 121.058 120.400 -0.056 0.000 2.178 183 D HA -0.102 4.538 4.640 0.001 0.000 0.201 183 D C 2.365 178.583 176.300 -0.136 0.000 0.980 183 D CA 0.945 54.890 54.000 -0.091 0.000 0.842 183 D CB 0.009 40.779 40.800 -0.049 0.000 0.948 183 D HN 0.230 nan 8.370 nan 0.000 0.472 184 V N 1.557 121.391 119.914 -0.133 0.000 2.283 184 V HA -0.161 3.960 4.120 0.001 0.000 0.243 184 V C 2.556 178.419 176.094 -0.385 0.000 1.039 184 V CA 0.976 63.194 62.300 -0.137 0.000 1.016 184 V CB -0.325 31.462 31.823 -0.059 0.000 0.650 184 V HN 0.130 nan 8.190 nan 0.000 0.449 185 I N 1.039 121.249 120.570 -0.599 0.000 2.493 185 I HA -0.213 3.957 4.170 0.001 0.000 0.254 185 I C 2.497 178.198 176.117 -0.695 0.000 1.160 185 I CA 1.495 62.141 61.300 -1.090 0.000 1.445 185 I CB -0.486 37.123 38.000 -0.652 0.000 1.086 185 I HN 0.447 nan 8.210 nan 0.000 0.433 186 K N 0.574 120.635 120.400 -0.564 0.000 2.217 186 K HA -0.056 4.265 4.320 0.001 0.000 0.202 186 K C 0.691 176.997 176.600 -0.491 0.000 1.051 186 K CA 0.400 56.162 56.287 -0.875 0.000 0.952 186 K CB -0.159 31.686 32.500 -1.090 0.000 0.736 186 K HN 0.187 nan 8.250 nan 0.000 0.453 187 Q N 2.482 122.112 119.800 -0.282 0.000 2.333 187 Q HA -0.080 4.261 4.340 0.001 0.000 0.299 187 Q C 0.353 176.324 176.000 -0.048 0.000 1.067 187 Q CA 0.746 56.479 55.803 -0.117 0.000 0.943 187 Q CB 0.577 29.304 28.738 -0.018 0.000 1.233 187 Q HN 0.517 nan 8.270 nan 0.000 0.401 188 D N 0.542 120.923 120.400 -0.032 0.000 2.328 188 D HA -0.072 4.568 4.640 0.001 0.000 0.221 188 D C 0.092 176.405 176.300 0.022 0.000 1.072 188 D CA 0.184 54.184 54.000 -0.001 0.000 0.850 188 D CB 0.209 41.001 40.800 -0.013 0.000 0.922 188 D HN 0.576 nan 8.370 nan 0.000 0.516 189 D N -0.531 119.890 120.400 0.036 0.000 2.535 189 D HA -0.069 4.572 4.640 0.001 0.000 0.229 189 D C 0.002 176.332 176.300 0.050 0.000 1.238 189 D CA -0.756 53.259 54.000 0.025 0.000 0.824 189 D CB -0.820 39.986 40.800 0.010 0.000 1.045 189 D HN 0.090 nan 8.370 nan 0.000 0.500 190 Y N 2.092 122.361 120.300 -0.052 0.000 2.544 190 Y HA 0.272 4.822 4.550 0.000 0.000 0.330 190 Y C -0.720 175.158 175.900 -0.036 0.000 1.136 190 Y CA -0.513 57.557 58.100 -0.049 0.000 1.417 190 Y CB 0.928 39.348 38.460 -0.068 0.000 1.229 190 Y HN -0.108 nan 8.280 nan 0.000 0.532 191 V N 9.806 129.366 119.914 -0.591 0.000 2.409 191 V HA 0.518 4.638 4.120 0.001 0.000 0.291 191 V C -2.524 173.120 176.094 -0.750 0.000 1.020 191 V CA -2.553 59.406 62.300 -0.568 0.000 0.848 191 V CB 1.271 32.946 31.823 -0.246 0.000 0.990 191 V HN 0.790 nan 8.190 nan 0.000 0.430 192 P HA 0.210 nan 4.420 nan 0.000 0.267 192 P C -0.337 176.887 177.300 -0.128 0.000 1.209 192 P CA 0.245 63.127 63.100 -0.363 0.000 0.763 192 P CB 0.491 32.078 31.700 -0.189 0.000 0.816 193 S N 1.519 117.220 115.700 0.001 0.000 2.614 193 S HA 0.134 4.604 4.470 0.001 0.000 0.265 193 S C 0.837 175.459 174.600 0.037 0.000 1.303 193 S CA -0.358 57.860 58.200 0.030 0.000 1.000 193 S CB 0.652 63.906 63.200 0.090 0.000 0.935 193 S HN 0.283 nan 8.310 nan 0.000 0.551 194 D N 0.525 120.931 120.400 0.010 0.000 2.149 194 D HA -0.110 4.530 4.640 0.001 0.000 0.198 194 D C 1.903 178.205 176.300 0.003 0.000 0.990 194 D CA 1.478 55.474 54.000 -0.008 0.000 0.839 194 D CB -0.325 40.456 40.800 -0.031 0.000 0.948 194 D HN 0.704 nan 8.370 nan 0.000 0.460 195 Q N 0.725 120.542 119.800 0.029 0.000 2.084 195 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 195 Q C 1.251 177.267 176.000 0.025 0.000 0.978 195 Q CA 1.514 57.320 55.803 0.004 0.000 0.844 195 Q CB -0.164 28.612 28.738 0.064 0.000 0.898 195 Q HN 0.190 nan 8.270 nan 0.000 0.426 196 D N -0.205 120.323 120.400 0.213 0.000 2.123 196 D HA -0.158 4.482 4.640 0.001 0.000 0.196 196 D C 1.860 178.331 176.300 0.286 0.000 0.992 196 D CA 1.142 55.391 54.000 0.415 0.000 0.833 196 D CB -0.195 40.909 40.800 0.506 0.000 0.954 196 D HN 0.325 nan 8.370 nan 0.000 0.455 197 L N 0.253 121.560 121.223 0.140 0.000 2.131 197 L HA -0.118 4.222 4.340 0.001 0.000 0.210 197 L C 2.507 179.395 176.870 0.029 0.000 1.092 197 L CA 0.471 55.357 54.840 0.077 0.000 0.759 197 L CB -0.307 41.761 42.059 0.015 0.000 0.903 197 L HN 0.025 nan 8.230 nan 0.000 0.435 198 L N -0.781 120.428 121.223 -0.024 0.000 2.141 198 L HA -0.132 4.208 4.340 0.001 0.000 0.209 198 L C 2.773 179.578 176.870 -0.108 0.000 1.094 198 L CA 0.833 55.622 54.840 -0.085 0.000 0.763 198 L CB -0.385 41.597 42.059 -0.127 0.000 0.908 198 L HN 0.225 nan 8.230 nan 0.000 0.437 199 R N -0.493 119.927 120.500 -0.132 0.000 2.127 199 R HA 0.029 4.370 4.340 0.001 0.000 0.217 199 R C 0.947 177.289 176.300 0.071 0.000 1.074 199 R CA 0.208 56.180 56.100 -0.213 0.000 0.991 199 R CB -1.062 28.844 30.300 -0.656 0.000 0.895 199 R HN 0.291 nan 8.270 nan 0.000 0.450 200 C N 4.601 124.064 119.300 0.272 0.000 2.551 200 C HA 0.012 4.472 4.460 0.001 0.000 0.400 200 C C 1.017 176.088 174.990 0.135 0.000 1.460 200 C CA -0.390 58.801 59.018 0.288 0.000 1.447 200 C CB -1.102 26.742 27.740 0.172 0.000 2.401 200 C HN 0.191 nan 8.230 nan 0.000 0.623 201 R N 4.983 125.571 120.500 0.147 0.000 2.265 201 R HA 0.595 4.936 4.340 0.001 0.000 0.319 201 R C -1.487 174.843 176.300 0.050 0.000 1.006 201 R CA -0.164 55.979 56.100 0.071 0.000 0.880 201 R CB 1.123 31.466 30.300 0.073 0.000 1.077 201 R HN 0.644 nan 8.270 nan 0.000 0.454 202 V N 6.920 126.843 119.914 0.014 0.000 2.559 202 V HA 0.182 4.302 4.120 0.001 0.000 0.289 202 V C 0.152 176.235 176.094 -0.018 0.000 1.036 202 V CA -0.875 61.425 62.300 0.000 0.000 0.887 202 V CB 1.650 33.463 31.823 -0.017 0.000 1.022 202 V HN 0.766 nan 8.190 nan 0.000 0.442 203 L N 4.228 125.453 121.223 0.004 0.000 2.543 203 L HA 0.213 4.554 4.340 0.001 0.000 0.285 203 L C 0.415 177.281 176.870 -0.007 0.000 1.236 203 L CA 1.190 56.036 54.840 0.010 0.000 0.871 203 L CB 0.843 42.922 42.059 0.033 0.000 1.121 203 L HN 0.720 nan 8.230 nan 0.000 0.501 204 T N 3.549 118.104 114.554 0.001 0.000 2.771 204 T HA 0.421 4.771 4.350 0.001 0.000 0.281 204 T C -0.533 174.259 174.700 0.152 0.000 0.982 204 T CA -0.468 61.629 62.100 -0.004 0.000 0.978 204 T CB 0.933 69.758 68.868 -0.072 0.000 0.930 204 T HN 0.728 nan 8.240 nan 0.000 0.447 205 S N 2.005 117.854 115.700 0.248 0.000 2.596 205 S HA 0.878 5.349 4.470 0.001 0.000 0.318 205 S C 0.272 175.091 174.600 0.364 0.000 1.097 205 S CA -0.481 57.871 58.200 0.255 0.000 1.080 205 S CB 1.327 64.626 63.200 0.165 0.000 0.991 205 S HN 1.305 nan 8.310 nan 0.000 0.471 206 G N 2.001 110.978 108.800 0.294 0.000 2.409 206 G HA2 0.053 4.014 3.960 0.001 0.000 0.421 206 G HA3 0.053 4.014 3.960 0.001 0.000 0.421 206 G C -1.330 173.693 174.900 0.204 0.000 1.259 206 G CA -0.777 44.413 45.100 0.151 0.000 1.011 206 G HN 0.893 nan 8.290 nan 0.000 0.497 207 I N 0.047 120.588 120.570 -0.049 0.000 2.433 207 I HA 0.622 4.792 4.170 0.001 0.000 0.292 207 I C -0.857 175.165 176.117 -0.159 0.000 1.001 207 I CA -0.599 60.758 61.300 0.095 0.000 1.119 207 I CB 1.617 39.694 38.000 0.128 0.000 1.289 207 I HN 0.305 nan 8.210 nan 0.000 0.438 208 F N 3.761 123.799 119.950 0.146 0.000 2.493 208 F HA 0.396 4.924 4.527 0.001 0.000 0.329 208 F C 0.195 176.035 175.800 0.067 0.000 1.126 208 F CA -0.782 57.275 58.000 0.095 0.000 0.937 208 F CB 1.621 40.653 39.000 0.055 0.000 1.146 208 F HN 0.395 nan 8.300 nan 0.000 0.442 209 E N 2.083 122.361 120.200 0.129 0.000 2.156 209 E HA 0.510 4.860 4.350 0.001 0.000 0.279 209 E C -1.175 175.344 176.600 -0.135 0.000 0.965 209 E CA -0.377 55.933 56.400 -0.150 0.000 0.789 209 E CB 1.235 30.777 29.700 -0.264 0.000 1.098 209 E HN 0.613 nan 8.360 nan 0.000 0.397 210 T N 4.326 118.781 114.554 -0.165 0.000 2.829 210 T HA 0.381 4.732 4.350 0.001 0.000 0.280 210 T C -0.789 173.879 174.700 -0.053 0.000 0.999 210 T CA -0.729 61.340 62.100 -0.051 0.000 0.983 210 T CB 1.186 70.076 68.868 0.036 0.000 0.968 210 T HN 0.351 nan 8.240 nan 0.000 0.446 211 K N 2.636 123.028 120.400 -0.013 0.000 2.244 211 K HA 0.697 5.018 4.320 0.001 0.000 0.260 211 K C -0.930 175.812 176.600 0.237 0.000 0.951 211 K CA -0.690 55.596 56.287 -0.002 0.000 0.826 211 K CB 1.262 33.675 32.500 -0.147 0.000 1.108 211 K HN 0.596 nan 8.250 nan 0.000 0.433 212 F N -0.816 119.214 119.950 0.133 0.000 2.726 212 F HA 0.561 5.089 4.527 0.001 0.000 0.324 212 F C -1.298 174.648 175.800 0.244 0.000 1.140 212 F CA -1.148 56.946 58.000 0.156 0.000 0.964 212 F CB 1.539 40.621 39.000 0.137 0.000 1.399 212 F HN 0.357 nan 8.300 nan 0.000 0.491 213 Q N 0.977 121.036 119.800 0.432 0.000 2.315 213 Q HA 0.704 5.045 4.340 0.001 0.000 0.273 213 Q C -2.290 173.890 176.000 0.301 0.000 1.053 213 Q CA -0.911 55.071 55.803 0.298 0.000 0.817 213 Q CB 2.975 31.823 28.738 0.183 0.000 1.326 213 Q HN 0.745 nan 8.270 nan 0.000 0.423 214 V N 3.885 123.964 119.914 0.275 0.000 2.398 214 V HA 0.293 4.413 4.120 0.001 0.000 0.282 214 V C -0.767 175.396 176.094 0.114 0.000 1.014 214 V CA -0.606 61.755 62.300 0.102 0.000 0.838 214 V CB 1.503 33.307 31.823 -0.031 0.000 1.018 214 V HN 1.019 nan 8.190 nan 0.000 0.432 215 D N 3.706 124.150 120.400 0.073 0.000 2.835 215 D HA -0.183 4.457 4.640 0.001 0.000 0.230 215 D C 0.885 177.224 176.300 0.066 0.000 1.130 215 D CA 1.164 55.200 54.000 0.061 0.000 0.738 215 D CB -0.640 40.189 40.800 0.048 0.000 1.090 215 D HN 1.002 nan 8.370 nan 0.000 0.433 216 K N -3.138 117.307 120.400 0.075 0.000 3.446 216 K HA -0.223 4.097 4.320 0.001 0.000 0.312 216 K C -0.111 176.516 176.600 0.046 0.000 1.329 216 K CA 0.995 57.316 56.287 0.057 0.000 0.935 216 K CB -1.381 31.140 32.500 0.035 0.000 1.281 216 K HN 0.234 nan 8.250 nan 0.000 0.457 217 V N 2.565 122.532 119.914 0.088 0.000 2.364 217 V HA 0.166 4.287 4.120 0.001 0.000 0.272 217 V C 0.527 176.638 176.094 0.029 0.000 1.036 217 V CA -0.821 61.506 62.300 0.045 0.000 0.880 217 V CB 1.305 33.215 31.823 0.146 0.000 0.991 217 V HN 0.151 nan 8.190 nan 0.000 0.460 218 N N 4.032 122.631 118.700 -0.168 0.000 2.514 218 N HA 0.452 5.193 4.740 0.001 0.000 0.277 218 N C -1.025 174.209 175.510 -0.460 0.000 1.126 218 N CA 0.091 53.033 53.050 -0.179 0.000 0.978 218 N CB 1.310 39.696 38.487 -0.169 0.000 1.106 218 N HN 0.440 nan 8.380 nan 0.000 0.461 219 F N 0.458 120.209 119.950 -0.332 0.000 2.518 219 F HA 0.262 4.790 4.527 0.002 0.000 0.323 219 F C 0.431 176.069 175.800 -0.269 0.000 1.129 219 F CA -0.629 57.086 58.000 -0.476 0.000 0.920 219 F CB 1.387 39.660 39.000 -1.211 0.000 1.160 219 F HN 0.321 nan 8.300 nan 0.000 0.440 220 H N 4.444 123.419 119.070 -0.158 0.000 2.673 220 H HA 0.365 4.921 4.556 0.001 0.000 0.293 220 H C -0.637 174.517 175.328 -0.290 0.000 1.065 220 H CA -0.650 55.257 56.048 -0.235 0.000 1.236 220 H CB 1.607 31.267 29.762 -0.169 0.000 1.389 220 H HN 0.535 nan 8.280 nan 0.000 0.481 221 M N 3.970 123.472 119.600 -0.162 0.000 2.157 221 M HA 0.297 4.777 4.480 0.001 0.000 0.354 221 M C -1.475 174.632 176.300 -0.321 0.000 1.170 221 M CA -0.603 54.658 55.300 -0.064 0.000 1.060 221 M CB 0.483 33.195 32.600 0.187 0.000 1.615 221 M HN 0.351 nan 8.290 nan 0.000 0.460 222 F N 2.945 122.964 119.950 0.116 0.000 2.411 222 F HA 0.374 4.901 4.527 0.001 0.000 0.352 222 F C -0.126 175.718 175.800 0.074 0.000 1.123 222 F CA -0.697 57.362 58.000 0.097 0.000 1.044 222 F CB 1.050 40.099 39.000 0.082 0.000 1.135 222 F HN 0.472 nan 8.300 nan 0.000 0.461 223 D N 2.503 123.061 120.400 0.263 0.000 2.198 223 D HA 0.700 5.341 4.640 0.001 0.000 0.247 223 D C -1.003 175.475 176.300 0.297 0.000 1.010 223 D CA -0.247 53.874 54.000 0.202 0.000 0.880 223 D CB 1.865 42.750 40.800 0.140 0.000 1.209 223 D HN 0.323 nan 8.370 nan 0.000 0.451 224 V N -0.609 119.451 119.914 0.244 0.000 3.165 224 V HA 0.913 5.034 4.120 0.001 0.000 0.309 224 V C 0.360 176.673 176.094 0.364 0.000 1.267 224 V CA -1.007 61.505 62.300 0.354 0.000 1.067 224 V CB 1.110 33.159 31.823 0.377 0.000 1.082 224 V HN 0.564 nan 8.190 nan 0.000 0.451 225 G N -0.374 108.679 108.800 0.422 0.000 2.390 225 G HA2 0.494 4.454 3.960 0.001 0.000 0.270 225 G HA3 0.494 4.454 3.960 0.001 0.000 0.270 225 G C 0.771 175.916 174.900 0.408 0.000 1.211 225 G CA 0.100 45.391 45.100 0.319 0.000 0.842 225 G HN 1.511 nan 8.290 nan 0.000 0.519 226 G N 0.591 109.565 108.800 0.290 0.000 2.595 226 G HA2 0.041 4.001 3.960 0.001 0.000 0.213 226 G HA3 0.041 4.001 3.960 0.001 0.000 0.213 226 G C 0.808 175.820 174.900 0.185 0.000 1.141 226 G CA -0.130 45.166 45.100 0.327 0.000 0.806 226 G HN 0.630 nan 8.290 nan 0.000 0.530 227 Q N 0.163 120.031 119.800 0.113 0.000 2.432 227 Q HA 0.174 4.515 4.340 0.001 0.000 0.264 227 Q C 1.149 177.144 176.000 -0.008 0.000 1.035 227 Q CA -0.262 55.575 55.803 0.057 0.000 0.908 227 Q CB 0.966 29.735 28.738 0.051 0.000 1.280 227 Q HN 0.249 nan 8.270 nan 0.000 0.455 228 R N 1.527 122.016 120.500 -0.018 0.000 2.134 228 R HA -0.236 4.105 4.340 0.001 0.000 0.248 228 R C 1.275 177.517 176.300 -0.096 0.000 1.143 228 R CA 2.196 58.257 56.100 -0.066 0.000 0.957 228 R CB -0.198 30.086 30.300 -0.025 0.000 0.867 228 R HN 0.669 nan 8.270 nan 0.000 0.441 229 D N -0.011 120.358 120.400 -0.051 0.000 2.263 229 D HA -0.121 4.520 4.640 0.001 0.000 0.208 229 D C 1.721 177.981 176.300 -0.067 0.000 0.971 229 D CA 0.939 54.911 54.000 -0.048 0.000 0.867 229 D CB 0.012 40.803 40.800 -0.014 0.000 0.929 229 D HN 0.243 nan 8.370 nan 0.000 0.492 230 E N 0.268 120.424 120.200 -0.072 0.000 2.122 230 E HA 0.003 4.354 4.350 0.001 0.000 0.190 230 E C 1.968 178.425 176.600 -0.239 0.000 0.977 230 E CA 0.221 56.586 56.400 -0.059 0.000 0.820 230 E CB -0.180 29.553 29.700 0.054 0.000 0.770 230 E HN 0.335 nan 8.360 nan 0.000 0.462 231 R N 1.203 121.391 120.500 -0.520 0.000 2.244 231 R HA -0.181 4.159 4.340 0.001 0.000 0.252 231 R C 2.282 178.204 176.300 -0.629 0.000 1.177 231 R CA 1.587 57.006 56.100 -1.135 0.000 1.004 231 R CB -0.559 29.125 30.300 -1.027 0.000 0.873 231 R HN 0.223 nan 8.270 nan 0.000 0.469 232 R N 0.823 121.145 120.500 -0.297 0.000 2.280 232 R HA -0.055 4.285 4.340 0.001 0.000 0.207 232 R C 1.094 177.344 176.300 -0.082 0.000 1.043 232 R CA 1.137 57.145 56.100 -0.154 0.000 1.006 232 R CB -0.041 30.200 30.300 -0.098 0.000 0.885 232 R HN 0.163 nan 8.270 nan 0.000 0.467 233 K N -0.380 120.001 120.400 -0.031 0.000 2.323 233 K HA 0.031 4.351 4.320 0.001 0.000 0.197 233 K C 1.191 177.917 176.600 0.211 0.000 1.043 233 K CA 0.228 56.562 56.287 0.077 0.000 0.997 233 K CB 0.046 32.616 32.500 0.117 0.000 0.807 233 K HN 0.080 nan 8.250 nan 0.000 0.497 234 W N 1.819 123.138 121.300 0.031 0.000 2.302 234 W HA -0.218 4.442 4.660 0.001 0.000 0.320 234 W C 1.915 178.394 176.519 -0.067 0.000 1.241 234 W CA 0.253 57.674 57.345 0.127 0.000 1.264 234 W CB -1.069 28.562 29.460 0.286 0.000 1.154 234 W HN 0.016 nan 8.180 nan 0.000 0.483 235 I N 1.181 121.572 120.570 -0.299 0.000 2.367 235 I HA -0.345 3.825 4.170 0.001 0.000 0.256 235 I C 1.597 177.535 176.117 -0.298 0.000 1.132 235 I CA 1.833 62.667 61.300 -0.776 0.000 1.397 235 I CB -0.723 36.962 38.000 -0.526 0.000 1.074 235 I HN 0.262 nan 8.210 nan 0.000 0.435 236 Q N -1.111 118.626 119.800 -0.104 0.000 2.515 236 Q HA -0.099 4.241 4.340 0.001 0.000 0.212 236 Q C 1.412 177.382 176.000 -0.049 0.000 0.970 236 Q CA 0.602 56.360 55.803 -0.074 0.000 0.941 236 Q CB -0.006 28.704 28.738 -0.046 0.000 0.998 236 Q HN 0.540 nan 8.270 nan 0.000 0.518 237 C N -1.004 118.333 119.300 0.061 0.000 3.512 237 C HA 0.243 4.704 4.460 0.001 0.000 0.276 237 C C 0.933 176.008 174.990 0.142 0.000 1.592 237 C CA -0.622 58.377 59.018 -0.032 0.000 1.803 237 C CB -0.538 27.095 27.740 -0.179 0.000 2.996 237 C HN 0.415 nan 8.230 nan 0.000 0.590 238 F N 1.843 121.729 119.950 -0.108 0.000 2.456 238 F HA 0.124 4.652 4.527 0.001 0.000 0.298 238 F C 1.215 176.965 175.800 -0.085 0.000 1.104 238 F CA 0.617 58.582 58.000 -0.058 0.000 1.435 238 F CB -0.467 38.520 39.000 -0.021 0.000 1.078 238 F HN 0.252 nan 8.300 nan 0.000 0.546 239 N N 0.167 118.891 118.700 0.041 0.000 2.456 239 N HA 0.126 4.866 4.740 0.001 0.000 0.288 239 N C -0.258 175.229 175.510 -0.039 0.000 1.059 239 N CA 0.127 53.162 53.050 -0.026 0.000 0.946 239 N CB 0.444 38.884 38.487 -0.079 0.000 1.150 239 N HN 0.010 nan 8.380 nan 0.000 0.479 240 D N 0.216 120.599 120.400 -0.027 0.000 3.068 240 D HA -0.179 4.462 4.640 0.001 0.000 0.218 240 D C -0.645 175.644 176.300 -0.018 0.000 1.145 240 D CA 0.479 54.465 54.000 -0.024 0.000 0.896 240 D CB -1.054 39.728 40.800 -0.030 0.000 1.105 240 D HN 0.285 nan 8.370 nan 0.000 0.423 241 V N 0.064 119.966 119.914 -0.020 0.000 2.785 241 V HA 0.299 4.419 4.120 0.001 0.000 0.300 241 V C 1.508 177.621 176.094 0.031 0.000 1.062 241 V CA 0.813 63.111 62.300 -0.004 0.000 1.029 241 V CB 1.881 33.676 31.823 -0.046 0.000 1.024 241 V HN 0.157 nan 8.190 nan 0.000 0.477 242 T N 4.533 119.131 114.554 0.074 0.000 2.953 242 T HA 0.510 4.860 4.350 0.001 0.000 0.247 242 T C 0.231 174.990 174.700 0.098 0.000 1.029 242 T CA 0.848 63.004 62.100 0.092 0.000 1.144 242 T CB 0.314 69.263 68.868 0.134 0.000 0.870 242 T HN 1.115 nan 8.240 nan 0.000 0.446 243 A N 0.242 123.128 122.820 0.110 0.000 2.612 243 A HA 0.717 5.038 4.320 0.001 0.000 0.293 243 A C -1.839 175.810 177.584 0.109 0.000 1.075 243 A CA -0.780 51.331 52.037 0.123 0.000 0.680 243 A CB 0.909 19.995 19.000 0.143 0.000 1.279 243 A HN 0.273 nan 8.150 nan 0.000 0.411 244 I N 1.293 121.936 120.570 0.121 0.000 2.377 244 I HA 0.402 4.573 4.170 0.001 0.000 0.293 244 I C -0.795 175.397 176.117 0.125 0.000 0.987 244 I CA -0.366 60.990 61.300 0.094 0.000 1.185 244 I CB 1.625 39.680 38.000 0.092 0.000 1.341 244 I HN 0.461 nan 8.210 nan 0.000 0.455 245 I N 6.466 127.055 120.570 0.032 0.000 2.337 245 I HA 0.219 4.389 4.170 0.001 0.000 0.285 245 I C -0.645 175.422 176.117 -0.083 0.000 1.041 245 I CA -0.393 60.845 61.300 -0.103 0.000 1.199 245 I CB 0.670 38.478 38.000 -0.321 0.000 1.370 245 I HN 0.392 nan 8.210 nan 0.000 0.470 246 F N 7.653 127.539 119.950 -0.106 0.000 2.411 246 F HA 0.449 4.976 4.527 -0.000 0.000 0.355 246 F C -0.066 175.653 175.800 -0.136 0.000 1.117 246 F CA -0.403 57.557 58.000 -0.067 0.000 1.139 246 F CB 0.880 39.928 39.000 0.079 0.000 1.120 246 F HN 0.034 nan 8.300 nan 0.000 0.493 247 V N 6.583 126.148 119.914 -0.582 0.000 2.481 247 V HA 0.569 4.689 4.120 0.001 0.000 0.286 247 V C -0.471 175.358 176.094 -0.442 0.000 1.042 247 V CA -0.731 61.336 62.300 -0.389 0.000 0.928 247 V CB 1.397 33.045 31.823 -0.292 0.000 0.986 247 V HN 0.538 nan 8.190 nan 0.000 0.462 248 V N 2.687 122.468 119.914 -0.221 0.000 2.709 248 V HA 0.661 4.781 4.120 0.001 0.000 0.308 248 V C 0.258 176.322 176.094 -0.050 0.000 1.062 248 V CA -0.680 61.541 62.300 -0.132 0.000 0.901 248 V CB 1.982 33.688 31.823 -0.194 0.000 1.003 248 V HN 0.956 nan 8.190 nan 0.000 0.425 249 A N 2.477 125.295 122.820 -0.002 0.000 3.078 249 A HA 0.419 4.740 4.320 0.001 0.000 0.279 249 A C 1.467 179.068 177.584 0.027 0.000 1.594 249 A CA 0.020 52.059 52.037 0.004 0.000 1.301 249 A CB -0.363 18.639 19.000 0.002 0.000 1.162 249 A HN 0.884 nan 8.150 nan 0.000 0.585 250 S N 1.159 116.874 115.700 0.025 0.000 2.408 250 S HA -0.308 4.163 4.470 0.001 0.000 0.241 250 S C 2.455 177.098 174.600 0.072 0.000 1.080 250 S CA 2.339 60.563 58.200 0.040 0.000 1.109 250 S CB -0.454 62.761 63.200 0.024 0.000 0.966 250 S HN 1.147 nan 8.310 nan 0.000 0.449 251 S N 1.579 117.310 115.700 0.051 0.000 2.400 251 S HA -0.067 4.404 4.470 0.001 0.000 0.232 251 S C 1.336 175.922 174.600 -0.024 0.000 1.025 251 S CA 1.130 59.367 58.200 0.061 0.000 0.993 251 S CB -0.611 62.584 63.200 -0.007 0.000 0.808 251 S HN 0.370 nan 8.310 nan 0.000 0.478 252 S N 2.178 117.852 115.700 -0.044 0.000 3.120 252 S HA 0.139 4.609 4.470 0.001 0.000 0.259 252 S C 0.689 175.231 174.600 -0.098 0.000 1.191 252 S CA -0.076 58.057 58.200 -0.111 0.000 1.257 252 S CB -1.045 62.131 63.200 -0.040 0.000 0.964 252 S HN 0.832 nan 8.310 nan 0.000 0.473 253 Y N 0.809 121.024 120.300 -0.141 0.000 2.523 253 Y HA 0.227 4.778 4.550 0.001 0.000 0.279 253 Y C 1.041 176.768 175.900 -0.289 0.000 1.139 253 Y CA 0.340 58.361 58.100 -0.132 0.000 1.296 253 Y CB -0.445 37.878 38.460 -0.228 0.000 1.045 253 Y HN 0.359 nan 8.280 nan 0.000 0.538 254 N N 0.529 118.564 118.700 -1.108 0.000 2.328 254 N HA 0.222 4.963 4.740 0.001 0.000 0.247 254 N C -0.725 174.500 175.510 -0.475 0.000 1.165 254 N CA -0.092 52.165 53.050 -1.321 0.000 0.873 254 N CB -0.158 37.475 38.487 -1.423 0.000 1.125 254 N HN 0.403 nan 8.380 nan 0.000 0.513 255 M N -0.094 119.359 119.600 -0.246 0.000 2.691 255 M HA 0.550 5.031 4.480 0.001 0.000 0.293 255 M C -0.683 175.625 176.300 0.013 0.000 1.259 255 M CA -1.272 53.971 55.300 -0.096 0.000 0.827 255 M CB 2.871 35.394 32.600 -0.128 0.000 1.753 255 M HN -0.062 nan 8.290 nan 0.000 0.465 256 V N -0.579 119.350 119.914 0.026 0.000 2.864 256 V HA 0.744 4.865 4.120 0.001 0.000 0.314 256 V C -0.428 175.693 176.094 0.045 0.000 1.073 256 V CA -1.174 61.159 62.300 0.055 0.000 0.956 256 V CB 1.374 33.234 31.823 0.061 0.000 1.023 256 V HN 0.786 nan 8.190 nan 0.000 0.435 257 I N 0.554 121.158 120.570 0.057 0.000 2.882 257 I HA 0.473 4.643 4.170 0.001 0.000 0.286 257 I C 1.506 177.651 176.117 0.047 0.000 1.139 257 I CA -0.009 61.324 61.300 0.054 0.000 1.379 257 I CB -0.002 38.037 38.000 0.065 0.000 1.410 257 I HN 0.677 nan 8.210 nan 0.000 0.594 258 R N 1.322 121.849 120.500 0.045 0.000 2.115 258 R HA -0.069 4.272 4.340 0.001 0.000 0.226 258 R C 1.619 177.943 176.300 0.040 0.000 1.100 258 R CA 1.364 57.489 56.100 0.043 0.000 0.980 258 R CB -0.400 29.925 30.300 0.042 0.000 0.875 258 R HN 0.744 nan 8.270 nan 0.000 0.445 259 E N 0.579 120.802 120.200 0.039 0.000 2.273 259 E HA -0.207 4.143 4.350 0.001 0.000 0.198 259 E C 0.437 177.055 176.600 0.031 0.000 1.002 259 E CA 1.725 58.145 56.400 0.033 0.000 0.828 259 E CB 0.031 29.750 29.700 0.033 0.000 0.747 259 E HN 0.616 nan 8.360 nan 0.000 0.491 260 D N -4.010 116.411 120.400 0.034 0.000 2.412 260 D HA 0.028 4.669 4.640 0.001 0.000 0.326 260 D C 0.070 176.391 176.300 0.035 0.000 1.209 260 D CA -0.313 53.706 54.000 0.031 0.000 0.876 260 D CB -0.277 40.541 40.800 0.030 0.000 1.344 260 D HN -0.105 nan 8.370 nan 0.000 0.503 261 N N 0.357 119.081 118.700 0.040 0.000 2.708 261 N HA -0.221 4.520 4.740 0.001 0.000 0.251 261 N C 0.219 175.755 175.510 0.044 0.000 1.123 261 N CA 1.341 54.418 53.050 0.044 0.000 0.739 261 N CB -0.619 37.895 38.487 0.045 0.000 1.113 261 N HN 0.612 nan 8.380 nan 0.000 0.561 262 Q N -1.990 117.836 119.800 0.043 0.000 2.167 262 Q HA 0.133 4.474 4.340 0.001 0.000 0.251 262 Q C -0.387 175.640 176.000 0.045 0.000 0.768 262 Q CA 0.206 56.033 55.803 0.040 0.000 0.944 262 Q CB 0.774 29.530 28.738 0.030 0.000 1.179 262 Q HN 0.120 nan 8.270 nan 0.000 0.478 263 T N 2.116 116.701 114.554 0.052 0.000 2.794 263 T HA 0.099 4.450 4.350 0.001 0.000 0.296 263 T C -0.107 174.642 174.700 0.082 0.000 0.949 263 T CA -0.345 61.792 62.100 0.062 0.000 1.101 263 T CB 0.533 69.441 68.868 0.066 0.000 0.905 263 T HN 0.120 nan 8.240 nan 0.000 0.516 264 N N 2.637 121.394 118.700 0.095 0.000 2.412 264 N HA 0.012 4.752 4.740 0.001 0.000 0.254 264 N C 1.235 176.840 175.510 0.160 0.000 1.232 264 N CA 0.107 53.241 53.050 0.140 0.000 0.880 264 N CB 0.605 39.188 38.487 0.160 0.000 1.076 264 N HN 0.518 nan 8.380 nan 0.000 0.458 265 R N 2.015 122.602 120.500 0.146 0.000 2.092 265 R HA -0.126 4.215 4.340 0.001 0.000 0.231 265 R C 1.778 178.188 176.300 0.183 0.000 1.119 265 R CA 0.942 57.123 56.100 0.134 0.000 0.970 265 R CB -0.195 30.152 30.300 0.078 0.000 0.864 265 R HN 0.517 nan 8.270 nan 0.000 0.440 266 L N 0.988 122.352 121.223 0.235 0.000 2.005 266 L HA -0.170 4.171 4.340 0.001 0.000 0.207 266 L C 2.272 179.306 176.870 0.272 0.000 1.072 266 L CA 1.845 56.822 54.840 0.229 0.000 0.744 266 L CB -0.570 41.576 42.059 0.144 0.000 0.895 266 L HN 0.033 nan 8.230 nan 0.000 0.433 267 Q N -0.196 119.849 119.800 0.408 0.000 2.234 267 Q HA -0.269 4.071 4.340 0.001 0.000 0.206 267 Q C 2.104 178.227 176.000 0.205 0.000 0.980 267 Q CA 1.961 57.945 55.803 0.302 0.000 0.869 267 Q CB -0.205 28.670 28.738 0.228 0.000 0.912 267 Q HN 0.653 nan 8.270 nan 0.000 0.436 268 E N -0.725 119.598 120.200 0.206 0.000 2.106 268 E HA -0.089 4.262 4.350 0.001 0.000 0.192 268 E C 1.684 178.444 176.600 0.267 0.000 0.984 268 E CA 1.324 57.843 56.400 0.198 0.000 0.806 268 E CB -0.447 29.355 29.700 0.171 0.000 0.750 268 E HN 0.392 nan 8.360 nan 0.000 0.458 269 A N 0.795 123.797 122.820 0.304 0.000 1.877 269 A HA -0.138 4.183 4.320 0.001 0.000 0.216 269 A C 2.273 180.167 177.584 0.516 0.000 1.186 269 A CA 1.491 53.810 52.037 0.471 0.000 0.620 269 A CB -0.875 18.422 19.000 0.494 0.000 0.822 269 A HN 0.339 nan 8.150 nan 0.000 0.443 270 L N -0.144 121.210 121.223 0.217 0.000 1.956 270 L HA -0.286 4.054 4.340 0.001 0.000 0.216 270 L C 2.443 179.424 176.870 0.185 0.000 1.073 270 L CA 1.725 56.572 54.840 0.012 0.000 0.762 270 L CB -0.865 41.116 42.059 -0.130 0.000 0.889 270 L HN 0.401 nan 8.230 nan 0.000 0.433 271 N N 0.032 118.834 118.700 0.170 0.000 2.137 271 N HA -0.214 4.527 4.740 0.001 0.000 0.190 271 N C 1.723 177.363 175.510 0.216 0.000 1.017 271 N CA 1.285 54.432 53.050 0.161 0.000 0.859 271 N CB -0.510 38.059 38.487 0.137 0.000 1.002 271 N HN 0.186 nan 8.380 nan 0.000 0.428 272 L N 0.287 121.703 121.223 0.321 0.000 2.056 272 L HA -0.011 4.330 4.340 0.001 0.000 0.207 272 L C 2.047 179.149 176.870 0.386 0.000 1.078 272 L CA 1.281 56.373 54.840 0.420 0.000 0.749 272 L CB -1.051 41.363 42.059 0.592 0.000 0.901 272 L HN 0.019 nan 8.230 nan 0.000 0.433 273 F N 0.882 120.910 119.950 0.131 0.000 2.095 273 F HA -0.244 4.284 4.527 0.003 0.000 0.298 273 F C 2.574 178.340 175.800 -0.056 0.000 1.104 273 F CA 2.316 60.099 58.000 -0.363 0.000 1.232 273 F CB -0.529 38.365 39.000 -0.176 0.000 0.987 273 F HN 0.160 nan 8.300 nan 0.000 0.475 274 K N -0.107 120.276 120.400 -0.029 0.000 2.074 274 K HA -0.193 4.127 4.320 0.001 0.000 0.209 274 K C 2.254 178.856 176.600 0.003 0.000 1.048 274 K CA 1.881 58.133 56.287 -0.060 0.000 0.926 274 K CB -0.391 32.136 32.500 0.046 0.000 0.713 274 K HN 0.285 nan 8.250 nan 0.000 0.444 275 S N 0.614 116.360 115.700 0.076 0.000 2.382 275 S HA -0.098 4.373 4.470 0.001 0.000 0.228 275 S C 1.787 176.471 174.600 0.140 0.000 1.027 275 S CA 1.040 59.313 58.200 0.121 0.000 0.991 275 S CB -0.122 63.190 63.200 0.187 0.000 0.823 275 S HN 0.261 nan 8.310 nan 0.000 0.469 276 I N 0.210 120.856 120.570 0.126 0.000 2.333 276 I HA -0.097 4.073 4.170 0.001 0.000 0.246 276 I C 2.124 178.262 176.117 0.035 0.000 1.106 276 I CA 0.809 62.188 61.300 0.132 0.000 1.411 276 I CB -1.173 36.900 38.000 0.121 0.000 1.082 276 I HN 0.550 nan 8.210 nan 0.000 0.420 277 W N 2.975 124.066 121.300 -0.349 0.000 2.332 277 W HA -0.231 4.431 4.660 0.003 0.000 0.321 277 W C 1.373 177.848 176.519 -0.073 0.000 1.219 277 W CA 1.327 58.470 57.345 -0.336 0.000 1.277 277 W CB -0.245 28.787 29.460 -0.713 0.000 1.161 277 W HN 0.177 nan 8.180 nan 0.000 0.476 278 N N 1.586 120.250 118.700 -0.058 0.000 2.413 278 N HA -0.075 4.666 4.740 0.001 0.000 0.207 278 N C 0.013 175.456 175.510 -0.112 0.000 1.206 278 N CA 0.252 53.228 53.050 -0.125 0.000 0.832 278 N CB -0.701 37.777 38.487 -0.015 0.000 1.037 278 N HN 0.140 nan 8.380 nan 0.000 0.467 279 N N 1.921 120.576 118.700 -0.075 0.000 2.492 279 N HA -0.030 4.711 4.740 0.001 0.000 0.260 279 N C 1.249 176.678 175.510 -0.135 0.000 1.215 279 N CA -0.080 52.956 53.050 -0.024 0.000 0.923 279 N CB 0.964 39.547 38.487 0.160 0.000 1.092 279 N HN 0.274 nan 8.380 nan 0.000 0.448 280 R N 2.321 122.657 120.500 -0.274 0.000 2.328 280 R HA -0.006 4.334 4.340 0.001 0.000 0.207 280 R C 0.273 176.332 176.300 -0.403 0.000 1.056 280 R CA 0.909 56.739 56.100 -0.451 0.000 1.016 280 R CB 0.040 29.903 30.300 -0.727 0.000 0.872 280 R HN 0.584 nan 8.270 nan 0.000 0.471 281 W N 0.440 121.759 121.300 0.032 0.000 2.684 281 W HA 0.352 5.012 4.660 0.000 0.000 0.381 281 W C 0.088 176.600 176.519 -0.011 0.000 0.975 281 W CA -0.507 56.868 57.345 0.050 0.000 1.789 281 W CB 0.514 30.081 29.460 0.177 0.000 1.161 281 W HN 0.023 nan 8.180 nan 0.000 0.564 282 L N 0.235 121.494 121.223 0.060 0.000 3.358 282 L HA 0.263 4.604 4.340 0.001 0.000 0.301 282 L C 1.965 178.632 176.870 -0.338 0.000 1.276 282 L CA -0.314 54.473 54.840 -0.088 0.000 1.028 282 L CB 0.086 42.098 42.059 -0.078 0.000 1.421 282 L HN -0.289 nan 8.230 nan 0.000 0.604 283 R N 0.194 120.450 120.500 -0.408 0.000 2.159 283 R HA -0.072 4.268 4.340 0.001 0.000 0.237 283 R C 1.371 177.113 176.300 -0.930 0.000 1.131 283 R CA 1.543 57.207 56.100 -0.728 0.000 0.982 283 R CB -0.484 29.566 30.300 -0.416 0.000 0.868 283 R HN 0.300 nan 8.270 nan 0.000 0.453 284 T N 0.349 114.615 114.554 -0.480 0.000 3.023 284 T HA 0.248 4.599 4.350 0.001 0.000 0.249 284 T C 1.019 175.656 174.700 -0.105 0.000 1.050 284 T CA -0.157 61.777 62.100 -0.277 0.000 1.088 284 T CB 0.292 69.081 68.868 -0.132 0.000 0.946 284 T HN 0.025 nan 8.240 nan 0.000 0.480 285 I N 2.758 123.285 120.570 -0.070 0.000 2.533 285 I HA 0.106 4.277 4.170 0.001 0.000 0.284 285 I C 0.219 176.466 176.117 0.218 0.000 1.109 285 I CA -0.145 61.196 61.300 0.068 0.000 1.412 285 I CB 0.504 38.518 38.000 0.024 0.000 1.396 285 I HN 0.013 nan 8.210 nan 0.000 0.543 286 S N 5.252 121.111 115.700 0.264 0.000 2.562 286 S HA 0.414 4.884 4.470 0.001 0.000 0.275 286 S C -0.105 174.732 174.600 0.394 0.000 1.281 286 S CA -0.732 57.697 58.200 0.382 0.000 1.045 286 S CB 1.600 65.110 63.200 0.517 0.000 0.962 286 S HN 0.343 nan 8.310 nan 0.000 0.503 287 V N 3.793 123.983 119.914 0.459 0.000 2.435 287 V HA 0.382 4.502 4.120 0.001 0.000 0.290 287 V C -0.200 176.151 176.094 0.428 0.000 1.030 287 V CA -0.578 61.972 62.300 0.416 0.000 0.881 287 V CB 1.219 33.328 31.823 0.477 0.000 0.983 287 V HN 0.748 nan 8.190 nan 0.000 0.445 288 I N 5.815 126.613 120.570 0.381 0.000 2.282 288 I HA 0.238 4.408 4.170 0.001 0.000 0.290 288 I C -0.252 176.101 176.117 0.394 0.000 1.090 288 I CA -0.398 61.164 61.300 0.437 0.000 1.231 288 I CB 0.896 39.133 38.000 0.395 0.000 1.434 288 I HN 0.419 nan 8.210 nan 0.000 0.487 289 L N 7.302 128.706 121.223 0.302 0.000 2.369 289 L HA 0.342 4.683 4.340 0.001 0.000 0.279 289 L C -0.936 176.088 176.870 0.256 0.000 1.108 289 L CA 0.511 55.422 54.840 0.117 0.000 0.852 289 L CB -0.070 41.837 42.059 -0.253 0.000 1.169 289 L HN 0.187 nan 8.230 nan 0.000 0.452 290 F N 6.209 126.092 119.950 -0.112 0.000 2.361 290 F HA 0.369 4.898 4.527 0.004 0.000 0.364 290 F C -0.027 175.649 175.800 -0.208 0.000 1.120 290 F CA -0.806 57.128 58.000 -0.110 0.000 1.102 290 F CB 0.931 39.879 39.000 -0.087 0.000 1.183 290 F HN 0.294 nan 8.300 nan 0.000 0.476 291 L N 4.552 125.715 121.223 -0.101 0.000 2.358 291 L HA 0.239 4.579 4.340 0.001 0.000 0.274 291 L C 0.352 177.213 176.870 -0.015 0.000 1.136 291 L CA -0.357 54.409 54.840 -0.124 0.000 0.970 291 L CB -0.318 41.643 42.059 -0.163 0.000 1.314 291 L HN 0.495 nan 8.230 nan 0.000 0.427 292 N N 2.403 121.102 118.700 -0.002 0.000 2.379 292 N HA 0.179 4.919 4.740 0.001 0.000 0.260 292 N C 0.011 175.520 175.510 -0.002 0.000 1.254 292 N CA -0.241 52.816 53.050 0.011 0.000 0.958 292 N CB 0.542 39.045 38.487 0.028 0.000 1.208 292 N HN 0.311 nan 8.380 nan 0.000 0.532 293 K N -0.422 119.971 120.400 -0.012 0.000 3.125 293 K HA -0.211 4.110 4.320 0.001 0.000 0.268 293 K C 0.235 176.825 176.600 -0.016 0.000 1.078 293 K CA 0.154 56.429 56.287 -0.020 0.000 0.775 293 K CB -0.874 31.614 32.500 -0.020 0.000 1.253 293 K HN 0.551 nan 8.250 nan 0.000 0.486 294 Q N 0.931 120.720 119.800 -0.019 0.000 2.084 294 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 294 Q C 1.768 177.744 176.000 -0.041 0.000 0.978 294 Q CA 2.244 58.027 55.803 -0.034 0.000 0.844 294 Q CB -0.093 28.619 28.738 -0.043 0.000 0.898 294 Q HN 0.673 nan 8.270 nan 0.000 0.426 295 D N 0.269 120.648 120.400 -0.036 0.000 2.133 295 D HA -0.199 4.441 4.640 0.001 0.000 0.195 295 D C 2.027 178.316 176.300 -0.019 0.000 0.997 295 D CA 0.996 54.978 54.000 -0.030 0.000 0.840 295 D CB -0.652 40.129 40.800 -0.031 0.000 0.947 295 D HN 0.261 nan 8.370 nan 0.000 0.452 296 L N -0.491 120.721 121.223 -0.018 0.000 2.093 296 L HA -0.095 4.245 4.340 0.001 0.000 0.208 296 L C 2.710 179.582 176.870 0.002 0.000 1.085 296 L CA 0.344 55.177 54.840 -0.011 0.000 0.755 296 L CB -0.392 41.655 42.059 -0.021 0.000 0.904 296 L HN 0.042 nan 8.230 nan 0.000 0.435 297 L N 0.282 121.508 121.223 0.005 0.000 1.994 297 L HA -0.180 4.161 4.340 0.001 0.000 0.208 297 L C 2.697 179.569 176.870 0.004 0.000 1.071 297 L CA 2.106 56.962 54.840 0.026 0.000 0.745 297 L CB -0.751 41.304 42.059 -0.008 0.000 0.892 297 L HN 0.159 nan 8.230 nan 0.000 0.431 298 A N -0.705 122.100 122.820 -0.026 0.000 1.859 298 A HA -0.344 3.977 4.320 0.001 0.000 0.217 298 A C 2.307 179.888 177.584 -0.006 0.000 1.198 298 A CA 2.164 54.183 52.037 -0.030 0.000 0.629 298 A CB -1.037 17.939 19.000 -0.040 0.000 0.830 298 A HN 0.644 nan 8.150 nan 0.000 0.446 299 E N -0.210 119.991 120.200 0.001 0.000 2.065 299 E HA -0.290 4.060 4.350 0.001 0.000 0.201 299 E C 2.061 178.672 176.600 0.020 0.000 1.016 299 E CA 1.874 58.281 56.400 0.012 0.000 0.818 299 E CB -0.181 29.528 29.700 0.016 0.000 0.749 299 E HN 0.622 nan 8.360 nan 0.000 0.453 300 K N -0.149 120.268 120.400 0.029 0.000 2.063 300 K HA -0.154 4.166 4.320 0.001 0.000 0.208 300 K C 2.190 178.832 176.600 0.069 0.000 1.048 300 K CA 1.538 57.858 56.287 0.054 0.000 0.928 300 K CB -0.080 32.484 32.500 0.107 0.000 0.713 300 K HN 0.085 nan 8.250 nan 0.000 0.442 301 V N 1.713 121.652 119.914 0.041 0.000 2.343 301 V HA -0.233 3.887 4.120 0.001 0.000 0.247 301 V C 2.154 178.261 176.094 0.022 0.000 1.051 301 V CA 1.608 63.913 62.300 0.008 0.000 1.036 301 V CB -0.390 31.413 31.823 -0.035 0.000 0.654 301 V HN 0.270 nan 8.190 nan 0.000 0.451 302 L N 0.114 121.348 121.223 0.019 0.000 2.156 302 L HA -0.032 4.308 4.340 0.001 0.000 0.208 302 L C 2.667 179.553 176.870 0.026 0.000 1.095 302 L CA 1.222 56.074 54.840 0.020 0.000 0.770 302 L CB -0.788 41.279 42.059 0.014 0.000 0.914 302 L HN 0.321 nan 8.230 nan 0.000 0.439 303 A N 0.080 122.917 122.820 0.028 0.000 2.019 303 A HA -0.016 4.305 4.320 0.001 0.000 0.219 303 A C 2.129 179.735 177.584 0.036 0.000 1.164 303 A CA 1.318 53.373 52.037 0.029 0.000 0.644 303 A CB -0.906 18.109 19.000 0.025 0.000 0.805 303 A HN 0.535 nan 8.150 nan 0.000 0.449 304 G N -0.741 108.087 108.800 0.046 0.000 2.205 304 G HA2 -0.422 3.539 3.960 0.001 0.000 0.269 304 G HA3 -0.422 3.539 3.960 0.001 0.000 0.269 304 G C 1.087 176.026 174.900 0.065 0.000 0.977 304 G CA 1.406 46.540 45.100 0.056 0.000 0.652 304 G HN 0.604 nan 8.290 nan 0.000 0.539 305 K N 0.662 121.097 120.400 0.058 0.000 1.971 305 K HA -0.004 4.316 4.320 0.001 0.000 0.221 305 K C 1.799 178.453 176.600 0.089 0.000 1.050 305 K CA 1.602 57.923 56.287 0.057 0.000 0.967 305 K CB -0.345 32.175 32.500 0.034 0.000 0.733 305 K HN 0.740 nan 8.250 nan 0.000 0.445 306 S N 1.756 117.522 115.700 0.111 0.000 2.422 306 S HA 0.259 4.730 4.470 0.001 0.000 0.298 306 S C -0.318 174.450 174.600 0.279 0.000 1.118 306 S CA -1.011 57.307 58.200 0.196 0.000 1.083 306 S CB 1.236 64.529 63.200 0.154 0.000 0.971 306 S HN -0.027 nan 8.310 nan 0.000 0.478 307 K N 2.955 123.525 120.400 0.283 0.000 2.202 307 K HA 0.353 4.673 4.320 0.001 0.000 0.264 307 K C 1.162 177.964 176.600 0.336 0.000 1.010 307 K CA -0.439 55.992 56.287 0.239 0.000 0.940 307 K CB 0.820 33.432 32.500 0.187 0.000 0.983 307 K HN 0.696 nan 8.250 nan 0.000 0.475 308 I N 1.447 122.029 120.570 0.020 0.000 2.406 308 I HA -0.220 3.950 4.170 0.001 0.000 0.249 308 I C 2.187 178.395 176.117 0.153 0.000 1.122 308 I CA 0.868 62.054 61.300 -0.190 0.000 1.431 308 I CB -0.151 37.195 38.000 -1.090 0.000 1.087 308 I HN 0.642 nan 8.210 nan 0.000 0.424 309 E N 0.927 121.263 120.200 0.226 0.000 2.396 309 E HA -0.247 4.103 4.350 0.001 0.000 0.200 309 E C 0.714 177.443 176.600 0.216 0.000 1.023 309 E CA 1.222 57.788 56.400 0.276 0.000 0.857 309 E CB -0.426 29.424 29.700 0.249 0.000 0.775 309 E HN 0.521 nan 8.360 nan 0.000 0.525 310 D N -0.325 120.221 120.400 0.243 0.000 2.289 310 D HA -0.036 4.605 4.640 0.001 0.000 0.207 310 D C 1.070 177.366 176.300 -0.006 0.000 0.966 310 D CA 0.710 54.767 54.000 0.096 0.000 0.868 310 D CB -0.060 40.763 40.800 0.038 0.000 0.943 310 D HN 0.343 nan 8.370 nan 0.000 0.514 311 Y N -1.147 119.262 120.300 0.183 0.000 2.522 311 Y HA 0.210 4.761 4.550 0.001 0.000 0.277 311 Y C 0.440 176.275 175.900 -0.110 0.000 1.104 311 Y CA 0.061 58.230 58.100 0.114 0.000 1.260 311 Y CB 0.452 39.132 38.460 0.366 0.000 1.151 311 Y HN -0.227 nan 8.280 nan 0.000 0.539 312 F N 1.618 121.740 119.950 0.287 0.000 2.686 312 F HA 0.376 4.904 4.527 0.002 0.000 0.365 312 F C -1.870 174.039 175.800 0.182 0.000 1.196 312 F CA -3.111 55.033 58.000 0.241 0.000 1.198 312 F CB 1.069 40.270 39.000 0.335 0.000 1.454 312 F HN -0.184 nan 8.300 nan 0.000 0.539 313 P HA -0.260 nan 4.420 nan 0.000 0.218 313 P C 1.137 178.532 177.300 0.158 0.000 1.146 313 P CA 1.686 64.878 63.100 0.153 0.000 0.813 313 P CB 0.210 31.961 31.700 0.086 0.000 0.778 314 E N -0.629 119.708 120.200 0.229 0.000 2.331 314 E HA -0.203 4.148 4.350 0.001 0.000 0.199 314 E C 1.786 178.496 176.600 0.183 0.000 1.008 314 E CA 0.693 57.239 56.400 0.243 0.000 0.843 314 E CB -1.280 28.632 29.700 0.354 0.000 0.761 314 E HN 0.238 nan 8.360 nan 0.000 0.507 315 F N 2.318 122.157 119.950 -0.185 0.000 2.365 315 F HA 0.112 4.636 4.527 -0.004 0.000 0.300 315 F C 2.282 177.944 175.800 -0.231 0.000 1.090 315 F CA 0.720 58.314 58.000 -0.676 0.000 1.408 315 F CB -0.177 38.226 39.000 -0.995 0.000 1.060 315 F HN 0.076 nan 8.300 nan 0.000 0.534 316 A N 0.459 123.173 122.820 -0.176 0.000 1.969 316 A HA -0.115 4.206 4.320 0.001 0.000 0.218 316 A C 2.239 179.725 177.584 -0.164 0.000 1.169 316 A CA 1.053 52.976 52.037 -0.190 0.000 0.635 316 A CB -0.435 18.536 19.000 -0.047 0.000 0.810 316 A HN 0.257 nan 8.150 nan 0.000 0.445 317 R N -1.878 118.583 120.500 -0.065 0.000 2.236 317 R HA 0.056 4.396 4.340 0.001 0.000 0.208 317 R C -0.040 176.249 176.300 -0.017 0.000 1.036 317 R CA -0.036 56.052 56.100 -0.019 0.000 1.001 317 R CB -0.776 29.552 30.300 0.047 0.000 0.896 317 R HN 0.604 nan 8.270 nan 0.000 0.464 318 Y N 1.977 122.166 120.300 -0.185 0.000 2.425 318 Y HA 0.001 4.550 4.550 -0.002 0.000 0.331 318 Y C 0.510 176.292 175.900 -0.196 0.000 1.157 318 Y CA 0.048 58.062 58.100 -0.143 0.000 1.372 318 Y CB 0.667 39.062 38.460 -0.108 0.000 1.253 318 Y HN -0.027 nan 8.280 nan 0.000 0.536 319 T N 1.789 115.967 114.554 -0.627 0.000 2.907 319 T HA 0.310 4.661 4.350 0.001 0.000 0.292 319 T C -0.223 174.061 174.700 -0.694 0.000 1.043 319 T CA -0.996 60.839 62.100 -0.442 0.000 1.003 319 T CB 1.429 70.129 68.868 -0.280 0.000 1.084 319 T HN 0.653 nan 8.240 nan 0.000 0.483 320 T N 3.413 117.786 114.554 -0.301 0.000 2.919 320 T HA 0.410 4.760 4.350 0.001 0.000 0.302 320 T C -1.890 172.678 174.700 -0.220 0.000 1.031 320 T CA -1.192 60.804 62.100 -0.174 0.000 1.127 320 T CB -0.127 68.736 68.868 -0.008 0.000 0.952 320 T HN 0.691 nan 8.240 nan 0.000 0.540 321 P HA 0.201 nan 4.420 nan 0.000 0.271 321 P C 0.558 177.758 177.300 -0.166 0.000 1.244 321 P CA -0.305 62.693 63.100 -0.172 0.000 0.793 321 P CB 0.778 32.391 31.700 -0.144 0.000 0.984 322 E N 0.883 121.009 120.200 -0.124 0.000 2.021 322 E HA -0.122 4.229 4.350 0.001 0.000 0.189 322 E C 1.387 177.926 176.600 -0.101 0.000 0.980 322 E CA 1.308 57.650 56.400 -0.098 0.000 0.803 322 E CB -0.771 28.888 29.700 -0.069 0.000 0.766 322 E HN 0.631 nan 8.360 nan 0.000 0.449 323 D N 1.539 121.883 120.400 -0.094 0.000 2.403 323 D HA -0.045 4.595 4.640 0.001 0.000 0.227 323 D C 0.346 176.575 176.300 -0.118 0.000 0.995 323 D CA 0.266 54.221 54.000 -0.075 0.000 0.928 323 D CB -0.345 40.429 40.800 -0.043 0.000 0.887 323 D HN -0.059 nan 8.370 nan 0.000 0.529 324 A N 1.344 124.017 122.820 -0.245 0.000 2.545 324 A HA 0.289 4.610 4.320 0.001 0.000 0.253 324 A C 0.701 178.196 177.584 -0.148 0.000 1.074 324 A CA 0.199 51.971 52.037 -0.443 0.000 0.760 324 A CB -0.222 18.444 19.000 -0.558 0.000 1.005 324 A HN 0.312 nan 8.150 nan 0.000 0.506 325 T N 2.632 117.200 114.554 0.023 0.000 2.874 325 T HA 0.613 4.964 4.350 0.001 0.000 0.321 325 T C -2.592 172.208 174.700 0.167 0.000 1.075 325 T CA -1.545 60.613 62.100 0.097 0.000 0.966 325 T CB 0.950 69.892 68.868 0.123 0.000 1.001 325 T HN 0.400 nan 8.240 nan 0.000 0.476 326 P HA 0.416 nan 4.420 nan 0.000 0.278 326 P C 0.109 177.437 177.300 0.048 0.000 1.266 326 P CA -0.709 62.440 63.100 0.083 0.000 0.807 326 P CB 0.674 32.401 31.700 0.046 0.000 1.094 327 E N 0.730 120.939 120.200 0.016 0.000 2.314 327 E HA 0.258 4.608 4.350 0.001 0.000 0.262 327 E C -2.122 174.481 176.600 0.005 0.000 1.093 327 E CA -1.938 54.466 56.400 0.006 0.000 0.908 327 E CB -0.636 29.054 29.700 -0.017 0.000 1.091 327 E HN 0.248 nan 8.360 nan 0.000 0.425 328 P HA 0.069 nan 4.420 nan 0.000 0.260 328 P C 0.171 177.471 177.300 -0.001 0.000 1.207 328 P CA 0.761 63.862 63.100 0.003 0.000 0.780 328 P CB 0.072 31.773 31.700 0.003 0.000 0.789 329 G N 2.245 111.046 108.800 0.000 0.000 2.246 329 G HA2 -0.278 3.683 3.960 0.001 0.000 0.273 329 G HA3 -0.278 3.683 3.960 0.001 0.000 0.273 329 G C -0.003 174.895 174.900 -0.003 0.000 1.055 329 G CA -0.197 44.903 45.100 -0.001 0.000 0.851 329 G HN 0.628 nan 8.290 nan 0.000 0.500 330 E N 0.617 120.815 120.200 -0.004 0.000 2.229 330 E HA 0.321 4.672 4.350 0.001 0.000 0.283 330 E C -0.051 176.547 176.600 -0.002 0.000 1.030 330 E CA -0.825 55.569 56.400 -0.010 0.000 0.836 330 E CB 0.519 30.208 29.700 -0.019 0.000 1.068 330 E HN 0.179 nan 8.360 nan 0.000 0.401 331 D N 6.056 126.454 120.400 -0.003 0.000 2.487 331 D HA -0.036 4.605 4.640 0.001 0.000 0.243 331 D C -1.323 174.987 176.300 0.017 0.000 1.154 331 D CA -1.417 52.587 54.000 0.007 0.000 0.876 331 D CB 1.333 42.137 40.800 0.006 0.000 1.161 331 D HN 0.393 nan 8.370 nan 0.000 0.478 332 P HA -0.176 nan 4.420 nan 0.000 0.218 332 P C 1.056 178.395 177.300 0.065 0.000 1.146 332 P CA 1.077 64.200 63.100 0.038 0.000 0.813 332 P CB 0.302 32.017 31.700 0.026 0.000 0.778 333 R N -0.404 120.132 120.500 0.060 0.000 2.090 333 R HA -0.003 4.337 4.340 0.001 0.000 0.228 333 R C 2.396 178.745 176.300 0.081 0.000 1.110 333 R CA 0.967 57.120 56.100 0.089 0.000 0.973 333 R CB -0.915 29.427 30.300 0.070 0.000 0.869 333 R HN 0.139 nan 8.270 nan 0.000 0.440 334 V N 0.810 120.744 119.914 0.034 0.000 2.358 334 V HA -0.207 3.914 4.120 0.001 0.000 0.246 334 V C 2.185 178.279 176.094 -0.001 0.000 1.047 334 V CA 2.140 64.434 62.300 -0.010 0.000 1.035 334 V CB -0.638 31.162 31.823 -0.039 0.000 0.658 334 V HN 0.364 nan 8.190 nan 0.000 0.452 335 T N 0.059 114.638 114.554 0.042 0.000 2.622 335 T HA -0.273 4.078 4.350 0.001 0.000 0.266 335 T C 2.027 176.884 174.700 0.261 0.000 1.047 335 T CA 1.895 64.067 62.100 0.121 0.000 1.159 335 T CB -0.369 68.574 68.868 0.126 0.000 0.863 335 T HN 0.363 nan 8.240 nan 0.000 0.422 336 R N 1.067 121.717 120.500 0.250 0.000 2.133 336 R HA -0.161 4.180 4.340 0.001 0.000 0.247 336 R C 2.463 179.056 176.300 0.489 0.000 1.151 336 R CA 1.644 57.980 56.100 0.394 0.000 0.971 336 R CB -0.454 30.035 30.300 0.315 0.000 0.866 336 R HN 0.429 nan 8.270 nan 0.000 0.447 337 A N 1.957 124.944 122.820 0.279 0.000 1.832 337 A HA -0.176 4.145 4.320 0.001 0.000 0.214 337 A C 1.982 179.608 177.584 0.071 0.000 1.204 337 A CA 1.571 53.661 52.037 0.088 0.000 0.606 337 A CB -0.510 18.389 19.000 -0.167 0.000 0.849 337 A HN 0.527 nan 8.150 nan 0.000 0.445 338 K N -1.937 118.449 120.400 -0.023 0.000 2.218 338 K HA -0.208 4.112 4.320 0.001 0.000 0.205 338 K C 1.692 178.350 176.600 0.097 0.000 1.046 338 K CA 1.969 58.208 56.287 -0.080 0.000 0.933 338 K CB -0.516 31.718 32.500 -0.443 0.000 0.728 338 K HN 0.457 nan 8.250 nan 0.000 0.454 339 Y N 0.165 120.590 120.300 0.208 0.000 2.365 339 Y HA -0.035 4.512 4.550 -0.005 0.000 0.293 339 Y C 2.108 178.103 175.900 0.159 0.000 1.119 339 Y CA 0.682 58.985 58.100 0.338 0.000 1.203 339 Y CB -0.280 38.399 38.460 0.366 0.000 1.026 339 Y HN 0.138 nan 8.280 nan 0.000 0.549 340 F N 0.470 120.385 119.950 -0.059 0.000 2.069 340 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 340 F C 1.952 177.591 175.800 -0.268 0.000 1.113 340 F CA 1.510 59.094 58.000 -0.693 0.000 1.214 340 F CB -0.894 37.715 39.000 -0.653 0.000 0.978 340 F HN -0.045 nan 8.300 nan 0.000 0.474 341 I N 0.523 120.824 120.570 -0.449 0.000 2.118 341 I HA -0.356 3.814 4.170 0.001 0.000 0.241 341 I C 2.828 178.828 176.117 -0.195 0.000 1.070 341 I CA 1.899 62.929 61.300 -0.450 0.000 1.327 341 I CB -0.694 37.218 38.000 -0.146 0.000 1.034 341 I HN 0.193 nan 8.210 nan 0.000 0.405 342 R N 1.108 121.581 120.500 -0.045 0.000 2.094 342 R HA -0.231 4.110 4.340 0.001 0.000 0.239 342 R C 1.927 178.216 176.300 -0.019 0.000 1.137 342 R CA 2.355 58.430 56.100 -0.042 0.000 0.943 342 R CB -0.391 29.839 30.300 -0.117 0.000 0.850 342 R HN 0.359 nan 8.270 nan 0.000 0.433 343 D N 0.497 120.891 120.400 -0.011 0.000 2.149 343 D HA -0.174 4.467 4.640 0.001 0.000 0.198 343 D C 1.824 178.064 176.300 -0.099 0.000 0.990 343 D CA 1.005 55.007 54.000 0.003 0.000 0.839 343 D CB -0.198 40.682 40.800 0.134 0.000 0.948 343 D HN 0.345 nan 8.370 nan 0.000 0.460 344 E N -0.069 119.959 120.200 -0.286 0.000 2.130 344 E HA -0.161 4.190 4.350 0.001 0.000 0.196 344 E C 2.030 178.451 176.600 -0.298 0.000 0.998 344 E CA 0.633 56.816 56.400 -0.361 0.000 0.806 344 E CB -0.308 29.017 29.700 -0.624 0.000 0.738 344 E HN 0.395 nan 8.360 nan 0.000 0.459 345 F N 0.202 120.014 119.950 -0.231 0.000 2.456 345 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 345 F C 2.260 177.963 175.800 -0.161 0.000 1.104 345 F CA 0.420 58.269 58.000 -0.251 0.000 1.435 345 F CB -0.063 38.629 39.000 -0.513 0.000 1.078 345 F HN -0.059 nan 8.300 nan 0.000 0.546 346 L N -0.762 120.463 121.223 0.003 0.000 2.131 346 L HA -0.096 4.245 4.340 0.001 0.000 0.206 346 L C 2.435 179.272 176.870 -0.053 0.000 1.087 346 L CA 0.891 55.702 54.840 -0.050 0.000 0.767 346 L CB -0.463 41.573 42.059 -0.038 0.000 0.917 346 L HN -0.018 nan 8.230 nan 0.000 0.441 347 R N 0.064 120.546 120.500 -0.030 0.000 2.105 347 R HA -0.151 4.189 4.340 0.001 0.000 0.239 347 R C 2.186 178.469 176.300 -0.029 0.000 1.135 347 R CA 1.153 57.243 56.100 -0.016 0.000 0.967 347 R CB -0.232 30.064 30.300 -0.006 0.000 0.861 347 R HN 0.260 nan 8.270 nan 0.000 0.442 348 I N 0.737 121.285 120.570 -0.037 0.000 2.226 348 I HA -0.230 3.940 4.170 0.001 0.000 0.245 348 I C 2.526 178.480 176.117 -0.272 0.000 1.100 348 I CA 1.669 62.933 61.300 -0.060 0.000 1.374 348 I CB -1.338 36.699 38.000 0.062 0.000 1.057 348 I HN 0.205 nan 8.210 nan 0.000 0.413 349 S N -0.340 115.073 115.700 -0.478 0.000 2.414 349 S HA -0.080 4.390 4.470 0.001 0.000 0.227 349 S C 1.973 176.448 174.600 -0.208 0.000 1.022 349 S CA 1.169 58.738 58.200 -1.052 0.000 0.958 349 S CB -0.729 61.742 63.200 -1.214 0.000 0.797 349 S HN 0.363 nan 8.310 nan 0.000 0.493 350 T N 3.030 117.529 114.554 -0.092 0.000 2.708 350 T HA 0.067 4.418 4.350 0.001 0.000 0.266 350 T C 2.244 177.003 174.700 0.099 0.000 1.037 350 T CA 1.446 63.565 62.100 0.032 0.000 1.146 350 T CB -0.972 67.905 68.868 0.015 0.000 0.865 350 T HN 0.622 nan 8.240 nan 0.000 0.435 351 A N 1.596 124.467 122.820 0.085 0.000 1.997 351 A HA -0.054 4.266 4.320 0.001 0.000 0.221 351 A C 1.589 179.257 177.584 0.141 0.000 1.172 351 A CA 1.804 53.901 52.037 0.100 0.000 0.645 351 A CB -0.482 18.568 19.000 0.083 0.000 0.813 351 A HN 0.653 nan 8.150 nan 0.000 0.454 352 S N -5.962 109.887 115.700 0.248 0.000 2.794 352 S HA 0.684 5.155 4.470 0.001 0.000 0.299 352 S C 0.690 175.473 174.600 0.305 0.000 1.179 352 S CA 0.170 58.507 58.200 0.228 0.000 0.838 352 S CB 1.221 64.526 63.200 0.174 0.000 1.206 352 S HN 1.871 nan 8.310 nan 0.000 0.523 353 G N 0.097 108.971 108.800 0.124 0.000 2.491 353 G HA2 -0.121 3.840 3.960 0.001 0.000 0.203 353 G HA3 -0.121 3.840 3.960 0.001 0.000 0.203 353 G C -0.161 174.760 174.900 0.035 0.000 1.052 353 G CA 0.381 45.545 45.100 0.107 0.000 0.675 353 G HN 1.331 nan 8.290 nan 0.000 0.504 354 D N -0.469 119.960 120.400 0.048 0.000 2.723 354 D HA 0.122 4.763 4.640 0.001 0.000 0.236 354 D C 1.708 177.999 176.300 -0.014 0.000 1.138 354 D CA 2.684 56.694 54.000 0.017 0.000 0.676 354 D CB -1.398 39.392 40.800 -0.015 0.000 1.069 354 D HN 2.085 nan 8.370 nan 0.000 0.430 355 G N -0.525 108.252 108.800 -0.038 0.000 2.296 355 G HA2 -0.459 3.502 3.960 0.001 0.000 0.282 355 G HA3 -0.459 3.502 3.960 0.001 0.000 0.282 355 G C 1.044 175.776 174.900 -0.280 0.000 1.014 355 G CA 0.901 45.898 45.100 -0.172 0.000 0.812 355 G HN 0.578 nan 8.290 nan 0.000 0.508 356 R N -0.426 119.941 120.500 -0.220 0.000 2.156 356 R HA 0.198 4.539 4.340 0.001 0.000 0.207 356 R C 1.207 177.381 176.300 -0.210 0.000 1.040 356 R CA 1.298 57.282 56.100 -0.193 0.000 1.013 356 R CB 0.150 30.315 30.300 -0.224 0.000 0.931 356 R HN 0.888 nan 8.270 nan 0.000 0.465 357 H N -3.886 114.883 119.070 -0.502 0.000 2.980 357 H HA 0.396 4.953 4.556 0.002 0.000 0.367 357 H C -1.552 173.525 175.328 -0.418 0.000 1.206 357 H CA -1.323 54.486 56.048 -0.398 0.000 1.126 357 H CB 1.115 30.684 29.762 -0.322 0.000 1.838 357 H HN -0.215 nan 8.280 nan 0.000 0.552 358 Y N -0.319 120.094 120.300 0.189 0.000 2.602 358 Y HA 0.498 5.049 4.550 0.001 0.000 0.342 358 Y C -0.503 175.375 175.900 -0.036 0.000 1.029 358 Y CA -1.222 56.902 58.100 0.039 0.000 1.080 358 Y CB 2.098 40.437 38.460 -0.203 0.000 1.284 358 Y HN 0.820 nan 8.280 nan 0.000 0.485 359 C N 2.093 121.324 119.300 -0.115 0.000 2.345 359 C HA 0.663 5.124 4.460 0.001 0.000 0.323 359 C C -1.470 173.285 174.990 -0.392 0.000 1.276 359 C CA -0.832 58.069 59.018 -0.195 0.000 1.543 359 C CB -1.317 26.234 27.740 -0.314 0.000 2.211 359 C HN 0.681 nan 8.230 nan 0.000 0.493 360 Y N 5.985 126.317 120.300 0.053 0.000 2.575 360 Y HA 0.387 4.937 4.550 -0.000 0.000 0.326 360 Y C -2.067 173.743 175.900 -0.150 0.000 0.979 360 Y CA -2.498 55.578 58.100 -0.040 0.000 1.286 360 Y CB 0.474 38.964 38.460 0.050 0.000 1.093 360 Y HN 0.565 nan 8.280 nan 0.000 0.501 361 P HA 0.156 nan 4.420 nan 0.000 0.272 361 P C -0.744 176.182 177.300 -0.622 0.000 1.230 361 P CA 0.205 63.092 63.100 -0.356 0.000 0.788 361 P CB 0.659 32.112 31.700 -0.413 0.000 0.949 362 H N 0.599 119.423 119.070 -0.409 0.000 3.137 362 H HA 0.225 4.781 4.556 -0.000 0.000 0.336 362 H C -1.055 173.972 175.328 -0.501 0.000 1.055 362 H CA -0.307 55.475 56.048 -0.445 0.000 1.349 362 H CB 0.444 29.900 29.762 -0.510 0.000 1.939 362 H HN 0.246 nan 8.280 nan 0.000 0.487 363 F N 2.856 122.715 119.950 -0.152 0.000 2.413 363 F HA 0.281 4.813 4.527 0.010 0.000 0.359 363 F C 1.211 176.904 175.800 -0.179 0.000 1.122 363 F CA -0.171 57.719 58.000 -0.183 0.000 1.160 363 F CB 1.028 39.909 39.000 -0.199 0.000 1.146 363 F HN 0.359 nan 8.300 nan 0.000 0.514 364 T N -0.532 114.016 114.554 -0.011 0.000 2.864 364 T HA 0.595 4.946 4.350 0.001 0.000 0.289 364 T C -1.117 173.559 174.700 -0.038 0.000 1.082 364 T CA -0.974 61.074 62.100 -0.086 0.000 1.009 364 T CB 1.779 70.504 68.868 -0.239 0.000 1.234 364 T HN 0.645 nan 8.240 nan 0.000 0.526 365 C N 1.619 120.889 119.300 -0.050 0.000 3.078 365 C HA 0.763 5.223 4.460 0.001 0.000 0.320 365 C C 1.703 176.663 174.990 -0.050 0.000 1.039 365 C CA 0.072 59.064 59.018 -0.044 0.000 1.386 365 C CB -0.871 26.840 27.740 -0.049 0.000 1.836 365 C HN 1.180 nan 8.230 nan 0.000 0.514 366 A N 3.104 125.903 122.820 -0.035 0.000 1.917 366 A HA -0.135 4.185 4.320 0.001 0.000 0.219 366 A C 2.036 179.572 177.584 -0.080 0.000 1.182 366 A CA 2.694 54.706 52.037 -0.042 0.000 0.633 366 A CB -0.685 18.297 19.000 -0.031 0.000 0.819 366 A HN 1.787 nan 8.150 nan 0.000 0.448 367 V N -1.911 117.945 119.914 -0.096 0.000 3.078 367 V HA -0.028 4.093 4.120 0.001 0.000 0.265 367 V C 0.644 176.670 176.094 -0.113 0.000 1.122 367 V CA 1.318 63.542 62.300 -0.127 0.000 1.141 367 V CB -0.818 30.902 31.823 -0.172 0.000 0.735 367 V HN 0.465 nan 8.190 nan 0.000 0.498 368 D N 0.939 121.285 120.400 -0.091 0.000 2.411 368 D HA 0.201 4.841 4.640 0.001 0.000 0.225 368 D C 1.184 177.436 176.300 -0.080 0.000 1.156 368 D CA 0.210 54.164 54.000 -0.077 0.000 0.874 368 D CB 1.504 42.267 40.800 -0.062 0.000 1.034 368 D HN 0.242 nan 8.370 nan 0.000 0.502 369 T N 2.904 117.406 114.554 -0.086 0.000 2.929 369 T HA -0.123 4.227 4.350 0.001 0.000 0.271 369 T C 1.409 176.059 174.700 -0.082 0.000 1.085 369 T CA 0.936 62.976 62.100 -0.100 0.000 1.125 369 T CB 0.296 69.102 68.868 -0.103 0.000 0.874 369 T HN 0.461 nan 8.240 nan 0.000 0.494 370 E N 1.567 121.731 120.200 -0.060 0.000 2.042 370 E HA -0.024 4.327 4.350 0.001 0.000 0.189 370 E C 2.102 178.678 176.600 -0.039 0.000 0.974 370 E CA 0.734 57.109 56.400 -0.042 0.000 0.806 370 E CB -0.715 28.966 29.700 -0.032 0.000 0.769 370 E HN 0.454 nan 8.360 nan 0.000 0.451 371 N N 0.910 119.583 118.700 -0.045 0.000 2.149 371 N HA -0.136 4.605 4.740 0.001 0.000 0.188 371 N C 1.642 177.115 175.510 -0.063 0.000 1.019 371 N CA 0.932 53.953 53.050 -0.049 0.000 0.857 371 N CB 0.021 38.476 38.487 -0.054 0.000 0.997 371 N HN -0.008 nan 8.380 nan 0.000 0.426 372 I N 0.602 121.134 120.570 -0.065 0.000 2.406 372 I HA -0.097 4.073 4.170 0.001 0.000 0.249 372 I C 2.364 178.475 176.117 -0.012 0.000 1.122 372 I CA 0.835 62.100 61.300 -0.058 0.000 1.431 372 I CB -1.221 36.728 38.000 -0.085 0.000 1.087 372 I HN 0.347 nan 8.210 nan 0.000 0.424 373 R N 1.288 121.774 120.500 -0.023 0.000 2.120 373 R HA -0.187 4.154 4.340 0.001 0.000 0.234 373 R C 2.443 178.785 176.300 0.071 0.000 1.123 373 R CA 1.272 57.394 56.100 0.037 0.000 0.975 373 R CB -0.127 30.174 30.300 0.002 0.000 0.866 373 R HN 0.267 nan 8.270 nan 0.000 0.446 374 R N 0.669 121.180 120.500 0.017 0.000 2.064 374 R HA -0.111 4.230 4.340 0.001 0.000 0.228 374 R C 2.246 178.537 176.300 -0.015 0.000 1.144 374 R CA 2.180 58.282 56.100 0.003 0.000 0.932 374 R CB -0.516 29.777 30.300 -0.011 0.000 0.833 374 R HN 0.243 nan 8.270 nan 0.000 0.429 375 V N -1.130 118.743 119.914 -0.068 0.000 2.626 375 V HA -0.133 3.987 4.120 0.001 0.000 0.252 375 V C 2.164 178.168 176.094 -0.151 0.000 1.067 375 V CA 1.558 63.744 62.300 -0.189 0.000 1.081 375 V CB -1.119 30.444 31.823 -0.434 0.000 0.686 375 V HN 0.327 nan 8.190 nan 0.000 0.468 376 F N 2.707 122.572 119.950 -0.142 0.000 2.216 376 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 376 F C 1.978 177.748 175.800 -0.049 0.000 1.085 376 F CA 1.859 59.827 58.000 -0.054 0.000 1.326 376 F CB -0.784 38.214 39.000 -0.003 0.000 1.027 376 F HN 0.260 nan 8.300 nan 0.000 0.497 377 N N -0.339 118.280 118.700 -0.134 0.000 2.216 377 N HA -0.182 4.559 4.740 0.001 0.000 0.183 377 N C 1.424 176.826 175.510 -0.180 0.000 1.017 377 N CA 0.932 53.861 53.050 -0.202 0.000 0.861 377 N CB -0.221 38.225 38.487 -0.068 0.000 0.986 377 N HN 0.240 nan 8.380 nan 0.000 0.428 378 D N 0.479 120.811 120.400 -0.113 0.000 2.221 378 D HA -0.104 4.537 4.640 0.001 0.000 0.204 378 D C 1.659 177.911 176.300 -0.081 0.000 0.982 378 D CA 0.799 54.774 54.000 -0.043 0.000 0.857 378 D CB 0.056 40.909 40.800 0.087 0.000 0.934 378 D HN 0.380 nan 8.370 nan 0.000 0.475 379 C N -0.026 119.167 119.300 -0.180 0.000 2.519 379 C HA 0.106 4.566 4.460 0.001 0.000 0.281 379 C C 2.555 177.402 174.990 -0.239 0.000 1.331 379 C CA -0.266 58.651 59.018 -0.168 0.000 1.725 379 C CB -0.511 27.175 27.740 -0.090 0.000 2.079 379 C HN 0.337 nan 8.230 nan 0.000 0.496 380 R N 1.341 121.609 120.500 -0.386 0.000 2.139 380 R HA -0.190 4.150 4.340 0.001 0.000 0.243 380 R C 1.690 177.882 176.300 -0.180 0.000 1.145 380 R CA 2.108 58.035 56.100 -0.288 0.000 0.976 380 R CB -0.508 29.578 30.300 -0.358 0.000 0.866 380 R HN 0.640 nan 8.270 nan 0.000 0.449 381 D N 0.908 121.204 120.400 -0.172 0.000 2.077 381 D HA -0.142 4.499 4.640 0.001 0.000 0.193 381 D C 1.752 177.952 176.300 -0.167 0.000 0.989 381 D CA 1.317 55.234 54.000 -0.138 0.000 0.831 381 D CB -0.089 40.645 40.800 -0.110 0.000 0.979 381 D HN 0.122 nan 8.370 nan 0.000 0.449 382 I N 0.311 120.759 120.570 -0.204 0.000 2.399 382 I HA -0.245 3.925 4.170 0.001 0.000 0.254 382 I C 2.229 178.205 176.117 -0.235 0.000 1.146 382 I CA 0.672 61.804 61.300 -0.280 0.000 1.412 382 I CB -0.339 37.349 38.000 -0.520 0.000 1.076 382 I HN 0.225 nan 8.210 nan 0.000 0.432 383 I N -0.122 120.318 120.570 -0.216 0.000 2.233 383 I HA -0.224 3.946 4.170 0.001 0.000 0.243 383 I C 2.630 178.606 176.117 -0.236 0.000 1.093 383 I CA 0.988 62.141 61.300 -0.246 0.000 1.380 383 I CB -0.327 37.452 38.000 -0.367 0.000 1.067 383 I HN 0.255 nan 8.210 nan 0.000 0.413 384 Q N 0.537 120.214 119.800 -0.205 0.000 1.969 384 Q HA -0.152 4.189 4.340 0.001 0.000 0.198 384 Q C 2.251 178.127 176.000 -0.206 0.000 0.978 384 Q CA 1.265 56.982 55.803 -0.142 0.000 0.830 384 Q CB -0.732 27.949 28.738 -0.094 0.000 0.896 384 Q HN 0.381 nan 8.270 nan 0.000 0.431 385 R N -0.029 120.344 120.500 -0.211 0.000 2.154 385 R HA -0.124 4.217 4.340 0.001 0.000 0.248 385 R C 1.403 177.467 176.300 -0.394 0.000 1.155 385 R CA 1.386 57.326 56.100 -0.266 0.000 0.979 385 R CB 0.092 30.292 30.300 -0.166 0.000 0.869 385 R HN 0.146 nan 8.270 nan 0.000 0.452 386 M N 0.242 119.681 119.600 -0.268 0.000 2.431 386 M HA 0.058 4.539 4.480 0.001 0.000 0.237 386 M C -0.331 175.923 176.300 -0.076 0.000 1.130 386 M CA 0.327 55.535 55.300 -0.153 0.000 1.002 386 M CB -0.439 32.165 32.600 0.006 0.000 1.524 386 M HN 0.172 nan 8.290 nan 0.000 0.482 387 H N -0.449 118.632 119.070 0.018 0.000 2.741 387 H HA -0.152 4.405 4.556 0.002 0.000 0.305 387 H C 0.105 175.457 175.328 0.039 0.000 1.169 387 H CA 0.456 56.520 56.048 0.027 0.000 1.144 387 H CB -2.366 27.416 29.762 0.033 0.000 1.397 387 H HN 0.346 nan 8.280 nan 0.000 0.409 388 L N 0.000 121.280 121.223 0.095 0.000 2.949 388 L HA 0.000 4.340 4.340 0.001 0.000 0.249 388 L CA 0.000 54.896 54.840 0.093 0.000 0.813 388 L CB 0.000 42.091 42.059 0.053 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502