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 3cib_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYNI 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 58 G C 0.000 174.931 174.900 0.052 0.000 0.946 58 G CA 0.000 45.147 45.100 0.079 0.000 0.502 59 S N 0.962 116.693 115.700 0.052 0.000 2.556 59 S HA 0.246 4.721 4.470 0.008 0.000 0.216 59 S C 0.148 174.492 174.600 -0.427 0.000 0.970 59 S CA 0.039 58.127 58.200 -0.188 0.000 0.912 59 S CB -0.104 62.926 63.200 -0.282 0.000 0.790 59 S HN 0.472 nan 8.310 nan 0.000 0.504 60 F N 0.430 120.408 119.950 0.048 0.000 2.739 60 F HA 0.334 4.866 4.527 0.008 0.000 0.345 60 F C 1.157 176.983 175.800 0.043 0.000 1.373 60 F CA -0.538 57.494 58.000 0.052 0.000 1.160 60 F CB -0.007 39.034 39.000 0.068 0.000 1.137 60 F HN -0.131 nan 8.300 nan 0.000 0.524 61 V N -0.081 119.904 119.914 0.119 0.000 2.546 61 V HA -0.311 3.814 4.120 0.008 0.000 0.254 61 V C 2.344 178.499 176.094 0.102 0.000 1.076 61 V CA 2.273 64.625 62.300 0.087 0.000 1.087 61 V CB -0.334 31.514 31.823 0.042 0.000 0.674 61 V HN 0.618 nan 8.190 nan 0.000 0.470 62 E N -0.524 119.753 120.200 0.128 0.000 2.347 62 E HA -0.135 4.220 4.350 0.008 0.000 0.196 62 E C 2.012 178.712 176.600 0.167 0.000 1.008 62 E CA 0.908 57.393 56.400 0.142 0.000 0.852 62 E CB 0.019 29.800 29.700 0.135 0.000 0.783 62 E HN 0.610 nan 8.360 nan 0.000 0.505 63 M N 0.011 119.714 119.600 0.172 0.000 2.367 63 M HA 0.129 4.614 4.480 0.008 0.000 0.256 63 M C 0.144 176.500 176.300 0.095 0.000 1.091 63 M CA -0.174 55.214 55.300 0.146 0.000 1.049 63 M CB 1.418 34.106 32.600 0.147 0.000 1.406 63 M HN -0.181 nan 8.290 nan 0.000 0.498 64 V N 2.944 122.911 119.914 0.088 0.000 2.673 64 V HA -0.076 4.049 4.120 0.008 0.000 0.303 64 V C 0.164 176.258 176.094 0.000 0.000 1.046 64 V CA 0.678 63.002 62.300 0.040 0.000 1.126 64 V CB 0.246 32.090 31.823 0.035 0.000 0.934 64 V HN 0.553 nan 8.190 nan 0.000 0.487 65 D N 2.755 123.143 120.400 -0.020 0.000 2.981 65 D HA -0.168 4.477 4.640 0.008 0.000 0.223 65 D C 0.879 177.137 176.300 -0.071 0.000 1.151 65 D CA 1.217 55.190 54.000 -0.045 0.000 0.827 65 D CB -1.201 39.569 40.800 -0.049 0.000 1.101 65 D HN 0.916 nan 8.370 nan 0.000 0.426 66 N N 0.139 118.812 118.700 -0.045 0.000 2.398 66 N HA -0.015 4.730 4.740 0.008 0.000 0.188 66 N C 0.437 175.921 175.510 -0.045 0.000 1.122 66 N CA 0.195 53.217 53.050 -0.047 0.000 0.866 66 N CB 0.155 38.672 38.487 0.050 0.000 0.970 66 N HN 0.349 nan 8.380 nan 0.000 0.462 67 L N 0.140 121.325 121.223 -0.063 0.000 2.344 67 L HA 0.540 4.885 4.340 0.008 0.000 0.272 67 L C 0.362 177.137 176.870 -0.159 0.000 1.035 67 L CA -0.863 53.919 54.840 -0.098 0.000 0.807 67 L CB 1.490 43.523 42.059 -0.042 0.000 1.237 67 L HN -0.062 nan 8.230 nan 0.000 0.442 68 R N 0.266 120.530 120.500 -0.393 0.000 2.836 68 R HA 0.836 5.181 4.340 0.008 0.000 0.269 68 R C -0.451 175.510 176.300 -0.566 0.000 1.010 68 R CA -0.495 55.318 56.100 -0.478 0.000 0.930 68 R CB 2.276 32.268 30.300 -0.513 0.000 1.218 68 R HN 0.860 nan 8.270 nan 0.000 0.473 69 G N 0.894 109.515 108.800 -0.298 0.000 2.318 69 G HA2 0.009 3.974 3.960 0.008 0.000 0.367 69 G HA3 0.009 3.974 3.960 0.008 0.000 0.367 69 G C -1.782 172.782 174.900 -0.559 0.000 1.260 69 G CA -0.513 44.400 45.100 -0.312 0.000 1.055 69 G HN 0.697 nan 8.290 nan 0.000 0.484 70 K N -2.272 117.632 120.400 -0.828 0.000 2.607 70 K HA 0.681 5.006 4.320 0.008 0.000 0.287 70 K C 1.215 177.496 176.600 -0.533 0.000 0.996 70 K CA 0.099 55.999 56.287 -0.645 0.000 0.876 70 K CB 1.219 33.584 32.500 -0.225 0.000 1.496 70 K HN 1.358 nan 8.250 nan 0.000 0.415 71 S N 0.235 115.860 115.700 -0.126 0.000 2.374 71 S HA -0.176 4.299 4.470 0.008 0.000 0.227 71 S C 1.874 176.483 174.600 0.014 0.000 1.037 71 S CA 1.505 59.744 58.200 0.064 0.000 1.024 71 S CB -0.980 62.308 63.200 0.147 0.000 0.861 71 S HN 0.835 nan 8.310 nan 0.000 0.456 72 G N 0.405 109.199 108.800 -0.011 0.000 2.484 72 G HA2 0.012 3.977 3.960 0.008 0.000 0.218 72 G HA3 0.012 3.977 3.960 0.008 0.000 0.218 72 G C 1.376 176.281 174.900 0.008 0.000 1.130 72 G CA 0.511 45.614 45.100 0.004 0.000 0.784 72 G HN 0.664 nan 8.290 nan 0.000 0.543 73 Q N -1.029 118.770 119.800 -0.003 0.000 2.164 73 Q HA 0.384 4.729 4.340 0.008 0.000 0.226 73 Q C 0.697 176.833 176.000 0.227 0.000 0.813 73 Q CA 0.156 56.004 55.803 0.074 0.000 0.978 73 Q CB 1.795 30.547 28.738 0.023 0.000 1.149 73 Q HN 0.431 nan 8.270 nan 0.000 0.489 74 G N 0.796 109.629 108.800 0.055 0.000 2.663 74 G HA2 -0.223 3.742 3.960 0.008 0.000 0.686 74 G HA3 -0.223 3.742 3.960 0.008 0.000 0.686 74 G C -1.333 173.511 174.900 -0.094 0.000 1.246 74 G CA -0.975 44.146 45.100 0.034 0.000 0.795 74 G HN 0.128 nan 8.290 nan 0.000 0.627 75 Y N 0.429 120.745 120.300 0.028 0.000 2.330 75 Y HA 0.652 5.207 4.550 0.008 0.000 0.336 75 Y C 0.765 176.647 175.900 -0.029 0.000 1.036 75 Y CA -0.132 57.951 58.100 -0.028 0.000 1.125 75 Y CB 1.568 39.987 38.460 -0.069 0.000 1.194 75 Y HN 0.784 nan 8.280 nan 0.000 0.469 76 Y N 0.395 120.743 120.300 0.080 0.000 2.570 76 Y HA 0.831 5.386 4.550 0.009 0.000 0.345 76 Y C -1.668 174.258 175.900 0.044 0.000 1.014 76 Y CA -1.724 56.382 58.100 0.009 0.000 1.063 76 Y CB 1.029 39.519 38.460 0.051 0.000 1.272 76 Y HN 0.401 nan 8.280 nan 0.000 0.477 77 V N 1.841 121.869 119.914 0.191 0.000 2.769 77 V HA 0.391 4.516 4.120 0.008 0.000 0.312 77 V C -0.734 175.471 176.094 0.184 0.000 1.061 77 V CA -0.837 61.535 62.300 0.120 0.000 0.931 77 V CB 1.774 33.612 31.823 0.025 0.000 1.010 77 V HN 0.992 nan 8.190 nan 0.000 0.433 78 E N 5.306 125.616 120.200 0.183 0.000 2.338 78 E HA 0.495 4.850 4.350 0.008 0.000 0.272 78 E C -0.848 175.795 176.600 0.072 0.000 1.029 78 E CA -0.233 56.263 56.400 0.160 0.000 0.872 78 E CB 0.911 30.727 29.700 0.194 0.000 1.015 78 E HN 0.688 nan 8.360 nan 0.000 0.417 79 M N 1.888 121.513 119.600 0.041 0.000 2.631 79 M HA 0.329 4.814 4.480 0.008 0.000 0.288 79 M C -0.785 175.516 176.300 0.003 0.000 1.260 79 M CA -0.941 54.354 55.300 -0.008 0.000 0.842 79 M CB 2.531 35.099 32.600 -0.053 0.000 1.743 79 M HN 0.567 nan 8.290 nan 0.000 0.461 80 T N -0.419 114.132 114.554 -0.005 0.000 2.876 80 T HA 0.823 5.178 4.350 0.008 0.000 0.289 80 T C -0.725 173.976 174.700 0.001 0.000 1.014 80 T CA -0.816 61.283 62.100 -0.000 0.000 0.986 80 T CB 1.619 70.489 68.868 0.003 0.000 1.021 80 T HN 0.703 nan 8.240 nan 0.000 0.458 81 V N -1.012 118.887 119.914 -0.026 0.000 2.709 81 V HA 0.983 5.108 4.120 0.008 0.000 0.308 81 V C 0.411 176.513 176.094 0.014 0.000 1.062 81 V CA 0.183 62.444 62.300 -0.064 0.000 0.901 81 V CB 0.611 32.238 31.823 -0.327 0.000 1.003 81 V HN 2.038 nan 8.190 nan 0.000 0.425 82 G N 3.176 112.026 108.800 0.082 0.000 2.757 82 G HA2 0.133 4.098 3.960 0.008 0.000 0.638 82 G HA3 0.133 4.098 3.960 0.008 0.000 0.638 82 G C -0.398 174.566 174.900 0.107 0.000 1.344 82 G CA -0.295 44.899 45.100 0.157 0.000 0.855 82 G HN 1.811 nan 8.290 nan 0.000 0.537 83 S N 2.436 118.201 115.700 0.109 0.000 2.756 83 S HA 0.686 5.161 4.470 0.008 0.000 0.303 83 S C -2.088 172.551 174.600 0.064 0.000 1.135 83 S CA -0.446 57.798 58.200 0.074 0.000 1.066 83 S CB 2.741 65.982 63.200 0.069 0.000 1.008 83 S HN 0.826 nan 8.310 nan 0.000 0.482 84 P HA 0.239 nan 4.420 nan 0.000 0.272 84 P C -2.768 174.559 177.300 0.044 0.000 1.230 84 P CA -1.448 61.675 63.100 0.038 0.000 0.788 84 P CB -0.450 31.265 31.700 0.025 0.000 0.949 85 P HA 0.023 nan 4.420 nan 0.000 0.264 85 P C -0.675 176.641 177.300 0.027 0.000 1.193 85 P CA 0.590 63.710 63.100 0.032 0.000 0.763 85 P CB 0.458 32.170 31.700 0.021 0.000 0.810 86 Q N 1.794 121.612 119.800 0.031 0.000 2.347 86 Q HA 0.279 4.624 4.340 0.008 0.000 0.262 86 Q C -0.118 175.883 176.000 0.001 0.000 0.980 86 Q CA -0.491 55.324 55.803 0.021 0.000 0.867 86 Q CB 1.222 29.995 28.738 0.058 0.000 1.242 86 Q HN 0.393 nan 8.270 nan 0.000 0.453 87 T N 3.946 118.499 114.554 -0.001 0.000 2.832 87 T HA 0.446 4.801 4.350 0.008 0.000 0.296 87 T C -0.186 174.508 174.700 -0.010 0.000 0.968 87 T CA -0.063 62.038 62.100 0.003 0.000 1.107 87 T CB 0.228 69.106 68.868 0.017 0.000 0.916 87 T HN 0.337 nan 8.240 nan 0.000 0.517 88 L N 3.326 124.549 121.223 -0.001 0.000 2.434 88 L HA 0.480 4.825 4.340 0.008 0.000 0.260 88 L C -0.383 176.505 176.870 0.030 0.000 0.983 88 L CA -1.264 53.570 54.840 -0.010 0.000 0.820 88 L CB 2.092 44.139 42.059 -0.020 0.000 1.361 88 L HN 0.448 nan 8.230 nan 0.000 0.410 89 N N 2.959 121.668 118.700 0.014 0.000 2.455 89 N HA 0.505 5.250 4.740 0.008 0.000 0.280 89 N C -0.982 174.587 175.510 0.098 0.000 1.055 89 N CA -0.307 52.775 53.050 0.054 0.000 0.961 89 N CB 1.903 40.290 38.487 -0.166 0.000 1.121 89 N HN 0.306 nan 8.380 nan 0.000 0.476 90 I N 2.606 123.262 120.570 0.143 0.000 2.447 90 I HA 0.197 4.372 4.170 0.008 0.000 0.287 90 I C 0.021 176.120 176.117 -0.031 0.000 1.023 90 I CA -0.932 60.414 61.300 0.077 0.000 1.083 90 I CB 1.460 39.507 38.000 0.079 0.000 1.245 90 I HN 0.279 nan 8.210 nan 0.000 0.434 91 L N 7.868 128.896 121.223 -0.326 0.000 2.559 91 L HA 0.084 4.429 4.340 0.008 0.000 0.274 91 L C -0.106 176.587 176.870 -0.294 0.000 1.205 91 L CA 0.514 54.998 54.840 -0.592 0.000 0.907 91 L CB 0.520 41.784 42.059 -1.325 0.000 1.153 91 L HN 0.333 nan 8.230 nan 0.000 0.490 92 V N 5.409 125.210 119.914 -0.188 0.000 2.405 92 V HA 0.197 4.322 4.120 0.008 0.000 0.264 92 V C -0.172 175.830 176.094 -0.154 0.000 1.048 92 V CA -0.242 61.961 62.300 -0.161 0.000 0.966 92 V CB 0.762 32.513 31.823 -0.121 0.000 1.015 92 V HN 0.790 nan 8.190 nan 0.000 0.477 93 D N 3.366 123.678 120.400 -0.147 0.000 2.440 93 D HA 0.226 4.870 4.640 0.008 0.000 0.252 93 D C 1.100 177.372 176.300 -0.046 0.000 1.180 93 D CA -0.228 53.723 54.000 -0.082 0.000 0.894 93 D CB 1.727 42.493 40.800 -0.056 0.000 1.111 93 D HN 0.574 nan 8.370 nan 0.000 0.544 94 T N -0.142 114.389 114.554 -0.039 0.000 3.160 94 T HA 0.140 4.495 4.350 0.008 0.000 0.257 94 T C 1.492 176.322 174.700 0.217 0.000 1.147 94 T CA 0.310 62.433 62.100 0.039 0.000 1.064 94 T CB 0.186 68.978 68.868 -0.126 0.000 0.949 94 T HN 0.296 nan 8.240 nan 0.000 0.526 95 G N 0.793 109.690 108.800 0.160 0.000 3.233 95 G HA2 0.443 4.408 3.960 0.008 0.000 0.234 95 G HA3 0.443 4.408 3.960 0.008 0.000 0.234 95 G C 0.312 175.337 174.900 0.209 0.000 1.137 95 G CA 0.121 45.349 45.100 0.213 0.000 0.763 95 G HN 0.762 nan 8.290 nan 0.000 0.549 96 S N -2.025 113.768 115.700 0.154 0.000 2.705 96 S HA 0.638 5.113 4.470 0.008 0.000 0.280 96 S C -0.037 174.612 174.600 0.081 0.000 1.174 96 S CA -0.283 57.998 58.200 0.135 0.000 0.823 96 S CB 1.743 65.128 63.200 0.307 0.000 1.162 96 S HN -0.084 nan 8.310 nan 0.000 0.487 97 S N 0.133 115.875 115.700 0.070 0.000 2.780 97 S HA 0.380 4.855 4.470 0.008 0.000 0.248 97 S C -0.575 174.107 174.600 0.137 0.000 1.036 97 S CA -0.428 57.815 58.200 0.071 0.000 1.061 97 S CB -0.345 62.867 63.200 0.020 0.000 1.037 97 S HN 0.675 nan 8.310 nan 0.000 0.584 98 N N 1.283 120.102 118.700 0.199 0.000 2.430 98 N HA 0.454 5.199 4.740 0.008 0.000 0.292 98 N C -1.246 174.472 175.510 0.347 0.000 1.051 98 N CA -0.414 52.803 53.050 0.279 0.000 0.917 98 N CB 1.013 39.705 38.487 0.340 0.000 1.164 98 N HN 0.272 nan 8.380 nan 0.000 0.484 99 F N 1.943 121.975 119.950 0.137 0.000 2.391 99 F HA 0.677 5.209 4.527 0.008 0.000 0.359 99 F C -0.434 175.379 175.800 0.020 0.000 1.122 99 F CA -0.637 57.397 58.000 0.057 0.000 1.120 99 F CB 0.383 39.413 39.000 0.049 0.000 1.142 99 F HN 0.473 nan 8.300 nan 0.000 0.483 100 A N 5.787 128.431 122.820 -0.295 0.000 2.486 100 A HA 0.730 5.055 4.320 0.008 0.000 0.300 100 A C -1.525 175.763 177.584 -0.493 0.000 1.048 100 A CA -0.535 51.181 52.037 -0.534 0.000 0.696 100 A CB 1.685 20.201 19.000 -0.807 0.000 1.278 100 A HN 1.011 nan 8.150 nan 0.000 0.405 101 V N -0.395 119.251 119.914 -0.447 0.000 2.789 101 V HA 0.919 5.044 4.120 0.008 0.000 0.311 101 V C 0.403 176.477 176.094 -0.034 0.000 1.073 101 V CA -0.218 61.965 62.300 -0.196 0.000 0.921 101 V CB 1.233 32.893 31.823 -0.273 0.000 1.009 101 V HN 1.768 nan 8.190 nan 0.000 0.426 102 G N 1.894 110.776 108.800 0.136 0.000 2.353 102 G HA2 0.510 4.475 3.960 0.008 0.000 0.239 102 G HA3 0.510 4.475 3.960 0.008 0.000 0.239 102 G C 0.534 175.491 174.900 0.094 0.000 1.295 102 G CA 0.177 45.346 45.100 0.115 0.000 0.884 102 G HN 2.013 nan 8.290 nan 0.000 0.537 103 A N 1.150 123.982 122.820 0.020 0.000 2.624 103 A HA 0.780 5.105 4.320 0.008 0.000 0.287 103 A C 0.612 178.077 177.584 -0.198 0.000 1.087 103 A CA 0.785 52.846 52.037 0.041 0.000 0.964 103 A CB 0.125 19.122 19.000 -0.005 0.000 1.231 103 A HN 1.969 nan 8.150 nan 0.000 0.551 104 A N -0.168 122.331 122.820 -0.534 0.000 2.604 104 A HA 0.722 5.047 4.320 0.008 0.000 0.295 104 A C -3.275 173.744 177.584 -0.941 0.000 1.067 104 A CA -1.289 50.270 52.037 -0.797 0.000 0.683 104 A CB 0.396 19.203 19.000 -0.321 0.000 1.281 104 A HN 0.004 nan 8.150 nan 0.000 0.407 105 P HA 0.146 nan 4.420 nan 0.000 0.263 105 P C -0.835 176.353 177.300 -0.187 0.000 1.175 105 P CA 0.951 63.806 63.100 -0.410 0.000 0.761 105 P CB 0.104 31.680 31.700 -0.206 0.000 0.794 106 H N 3.609 122.551 119.070 -0.213 0.000 3.029 106 H HA 0.211 4.772 4.556 0.007 0.000 0.358 106 H C -2.228 173.006 175.328 -0.156 0.000 1.129 106 H CA -1.861 54.073 56.048 -0.191 0.000 1.230 106 H CB 1.924 31.549 29.762 -0.227 0.000 1.827 106 H HN 0.160 nan 8.280 nan 0.000 0.530 107 P HA -0.091 nan 4.420 nan 0.000 0.218 107 P C 0.770 178.192 177.300 0.204 0.000 1.146 107 P CA 1.503 64.472 63.100 -0.219 0.000 0.820 107 P CB -0.018 31.386 31.700 -0.493 0.000 0.778 108 F N -2.442 117.678 119.950 0.283 0.000 2.727 108 F HA 0.185 4.718 4.527 0.009 0.000 0.302 108 F C 0.798 176.561 175.800 -0.062 0.000 1.097 108 F CA -0.632 57.434 58.000 0.110 0.000 1.330 108 F CB 0.280 39.341 39.000 0.101 0.000 1.084 108 F HN -0.222 nan 8.300 nan 0.000 0.578 109 L N 1.454 122.729 121.223 0.086 0.000 2.307 109 L HA 0.246 4.591 4.340 0.008 0.000 0.284 109 L C 1.103 177.990 176.870 0.029 0.000 1.023 109 L CA -0.602 54.174 54.840 -0.105 0.000 0.810 109 L CB 1.115 43.011 42.059 -0.271 0.000 1.231 109 L HN 0.187 nan 8.230 nan 0.000 0.423 110 H N 2.733 121.785 119.070 -0.031 0.000 2.586 110 H HA 0.258 4.820 4.556 0.009 0.000 0.273 110 H C -0.097 175.222 175.328 -0.015 0.000 0.997 110 H CA -0.498 55.544 56.048 -0.009 0.000 1.177 110 H CB 0.629 30.376 29.762 -0.025 0.000 1.471 110 H HN 0.660 nan 8.280 nan 0.000 0.538 111 R N -0.122 120.233 120.500 -0.241 0.000 2.692 111 R HA 0.455 4.800 4.340 0.008 0.000 0.269 111 R C -2.054 174.187 176.300 -0.098 0.000 1.030 111 R CA -1.017 54.952 56.100 -0.220 0.000 0.882 111 R CB 1.495 31.636 30.300 -0.266 0.000 1.250 111 R HN 0.100 nan 8.270 nan 0.000 0.465 112 Y N -1.558 118.674 120.300 -0.113 0.000 2.624 112 Y HA 0.441 4.995 4.550 0.006 0.000 0.334 112 Y C -1.621 174.287 175.900 0.014 0.000 1.155 112 Y CA -1.744 56.310 58.100 -0.076 0.000 1.046 112 Y CB 0.593 38.995 38.460 -0.097 0.000 1.316 112 Y HN 0.610 nan 8.280 nan 0.000 0.457 113 Y N 3.083 123.423 120.300 0.067 0.000 2.650 113 Y HA 0.247 4.803 4.550 0.010 0.000 0.331 113 Y C -0.443 175.475 175.900 0.029 0.000 1.165 113 Y CA -0.345 57.749 58.100 -0.009 0.000 1.473 113 Y CB 0.667 39.102 38.460 -0.042 0.000 1.224 113 Y HN 0.709 nan 8.280 nan 0.000 0.533 114 Q N 7.436 127.177 119.800 -0.098 0.000 2.506 114 Q HA 0.272 4.617 4.340 0.008 0.000 0.242 114 Q C 0.972 176.700 176.000 -0.455 0.000 1.060 114 Q CA -0.465 55.192 55.803 -0.242 0.000 0.826 114 Q CB 0.975 29.617 28.738 -0.160 0.000 1.169 114 Q HN 0.800 nan 8.270 nan 0.000 0.521 115 R N 1.124 121.138 120.500 -0.811 0.000 2.105 115 R HA -0.201 4.144 4.340 0.008 0.000 0.239 115 R C 2.014 178.012 176.300 -0.502 0.000 1.135 115 R CA 1.471 56.995 56.100 -0.960 0.000 0.967 115 R CB 0.094 29.576 30.300 -1.363 0.000 0.861 115 R HN 0.575 nan 8.270 nan 0.000 0.442 116 Q N 0.978 120.586 119.800 -0.320 0.000 2.436 116 Q HA -0.104 4.241 4.340 0.008 0.000 0.209 116 Q C 1.451 177.402 176.000 -0.082 0.000 0.965 116 Q CA 1.342 57.054 55.803 -0.151 0.000 0.910 116 Q CB -0.088 28.588 28.738 -0.103 0.000 0.980 116 Q HN 0.433 nan 8.270 nan 0.000 0.491 117 L N 0.573 121.740 121.223 -0.093 0.000 2.607 117 L HA 0.255 4.600 4.340 0.008 0.000 0.228 117 L C 0.773 177.649 176.870 0.009 0.000 1.123 117 L CA -0.175 54.644 54.840 -0.036 0.000 0.890 117 L CB 0.418 42.452 42.059 -0.041 0.000 1.103 117 L HN -0.016 nan 8.230 nan 0.000 0.468 118 S N -0.397 115.319 115.700 0.027 0.000 2.422 118 S HA 0.168 4.643 4.470 0.008 0.000 0.308 118 S C 1.238 175.914 174.600 0.128 0.000 1.097 118 S CA -0.449 57.815 58.200 0.108 0.000 1.099 118 S CB 1.204 64.527 63.200 0.204 0.000 0.976 118 S HN 0.315 nan 8.310 nan 0.000 0.471 119 S N 3.021 118.781 115.700 0.100 0.000 2.481 119 S HA -0.088 4.387 4.470 0.008 0.000 0.231 119 S C 1.461 176.122 174.600 0.101 0.000 0.996 119 S CA 1.102 59.355 58.200 0.088 0.000 0.942 119 S CB -0.692 62.544 63.200 0.060 0.000 0.768 119 S HN 0.849 nan 8.310 nan 0.000 0.520 120 T N -2.441 112.188 114.554 0.126 0.000 3.086 120 T HA 0.211 4.566 4.350 0.008 0.000 0.250 120 T C 0.278 175.068 174.700 0.150 0.000 1.074 120 T CA -0.601 61.568 62.100 0.114 0.000 0.988 120 T CB -0.726 68.201 68.868 0.098 0.000 0.988 120 T HN 0.405 nan 8.240 nan 0.000 0.530 121 Y N 3.370 123.721 120.300 0.084 0.000 2.620 121 Y HA 0.334 4.888 4.550 0.006 0.000 0.330 121 Y C 0.134 176.073 175.900 0.064 0.000 1.186 121 Y CA -0.935 57.222 58.100 0.094 0.000 1.467 121 Y CB 0.307 38.804 38.460 0.062 0.000 1.262 121 Y HN 0.084 nan 8.280 nan 0.000 0.550 122 R N 4.874 124.938 120.500 -0.728 0.000 2.476 122 R HA 0.175 4.520 4.340 0.008 0.000 0.305 122 R C -1.515 174.263 176.300 -0.869 0.000 0.965 122 R CA -1.038 54.675 56.100 -0.644 0.000 0.867 122 R CB 1.209 31.362 30.300 -0.245 0.000 1.176 122 R HN 0.630 nan 8.270 nan 0.000 0.447 123 D N 3.430 123.397 120.400 -0.722 0.000 2.317 123 D HA 0.083 4.728 4.640 0.008 0.000 0.252 123 D C 0.688 176.918 176.300 -0.116 0.000 1.174 123 D CA -0.203 53.606 54.000 -0.318 0.000 0.866 123 D CB 1.176 41.933 40.800 -0.073 0.000 1.127 123 D HN 0.484 nan 8.370 nan 0.000 0.467 124 L N 3.578 124.783 121.223 -0.030 0.000 2.591 124 L HA 0.169 4.514 4.340 0.008 0.000 0.228 124 L C 0.972 177.855 176.870 0.022 0.000 1.133 124 L CA -0.085 54.756 54.840 0.002 0.000 0.880 124 L CB -0.217 41.859 42.059 0.030 0.000 1.033 124 L HN 0.487 nan 8.230 nan 0.000 0.450 125 R N 0.574 121.095 120.500 0.035 0.000 3.416 125 R HA -0.196 4.149 4.340 0.008 0.000 0.263 125 R C -0.002 176.323 176.300 0.042 0.000 1.053 125 R CA 0.664 56.787 56.100 0.039 0.000 0.705 125 R CB -1.705 28.609 30.300 0.023 0.000 1.124 125 R HN 0.289 nan 8.270 nan 0.000 0.444 126 K N 0.042 120.476 120.400 0.056 0.000 2.525 126 K HA 0.462 4.787 4.320 0.008 0.000 0.254 126 K C -0.062 176.584 176.600 0.076 0.000 0.934 126 K CA -0.149 56.173 56.287 0.058 0.000 0.802 126 K CB 1.889 34.422 32.500 0.055 0.000 1.295 126 K HN 0.142 nan 8.250 nan 0.000 0.433 127 G N 1.265 110.109 108.800 0.072 0.000 2.537 127 G HA2 0.519 4.484 3.960 0.008 0.000 0.273 127 G HA3 0.519 4.484 3.960 0.008 0.000 0.273 127 G C -1.250 173.718 174.900 0.113 0.000 1.189 127 G CA -0.508 44.648 45.100 0.092 0.000 0.881 127 G HN 0.394 nan 8.290 nan 0.000 0.535 128 V N 0.754 120.765 119.914 0.162 0.000 2.851 128 V HA 0.672 4.797 4.120 0.008 0.000 0.307 128 V C -2.068 174.146 176.094 0.200 0.000 1.129 128 V CA -0.950 61.456 62.300 0.176 0.000 0.932 128 V CB 1.917 33.878 31.823 0.231 0.000 1.024 128 V HN 0.816 nan 8.190 nan 0.000 0.426 129 Y N 5.475 125.711 120.300 -0.107 0.000 2.361 129 Y HA 0.788 5.342 4.550 0.007 0.000 0.337 129 Y C -1.203 174.379 175.900 -0.529 0.000 0.965 129 Y CA -0.851 57.089 58.100 -0.268 0.000 1.091 129 Y CB 2.129 40.489 38.460 -0.167 0.000 1.182 129 Y HN 0.453 nan 8.280 nan 0.000 0.450 130 V N 9.192 128.204 119.914 -1.503 0.000 2.409 130 V HA 0.457 4.582 4.120 0.008 0.000 0.290 130 V C -2.567 172.552 176.094 -1.626 0.000 1.017 130 V CA -1.563 59.769 62.300 -1.613 0.000 0.841 130 V CB 1.835 32.582 31.823 -1.793 0.000 1.003 130 V HN 0.681 nan 8.190 nan 0.000 0.426 131 P HA 0.463 nan 4.420 nan 0.000 0.301 131 P C -1.357 175.577 177.300 -0.610 0.000 1.348 131 P CA -0.354 62.272 63.100 -0.790 0.000 0.826 131 P CB 1.339 32.714 31.700 -0.542 0.000 0.945 132 Y N 0.714 120.882 120.300 -0.221 0.000 2.564 132 Y HA 0.259 4.814 4.550 0.008 0.000 0.347 132 Y C 2.449 178.324 175.900 -0.041 0.000 1.284 132 Y CA -0.156 57.891 58.100 -0.088 0.000 1.449 132 Y CB -0.189 38.276 38.460 0.009 0.000 1.606 132 Y HN 0.199 nan 8.280 nan 0.000 0.594 133 T N -0.821 113.843 114.554 0.183 0.000 2.851 133 T HA -0.118 4.237 4.350 0.008 0.000 0.262 133 T C 1.393 176.152 174.700 0.098 0.000 1.043 133 T CA 1.292 63.447 62.100 0.091 0.000 1.140 133 T CB -0.122 68.783 68.868 0.061 0.000 0.872 133 T HN 0.430 nan 8.240 nan 0.000 0.446 134 Q N 1.231 121.113 119.800 0.136 0.000 1.506 134 Q HA 0.322 4.666 4.340 0.008 0.000 0.553 134 Q C 1.343 177.435 176.000 0.153 0.000 0.912 134 Q CA 1.327 57.202 55.803 0.121 0.000 0.898 134 Q CB -1.016 27.782 28.738 0.100 0.000 1.064 134 Q HN 0.377 nan 8.270 nan 0.000 0.369 135 G N -0.493 108.435 108.800 0.212 0.000 2.574 135 G HA2 0.554 4.519 3.960 0.008 0.000 0.248 135 G HA3 0.554 4.519 3.960 0.008 0.000 0.248 135 G C -1.137 173.924 174.900 0.267 0.000 1.422 135 G CA -0.069 45.176 45.100 0.242 0.000 1.051 135 G HN 0.532 nan 8.290 nan 0.000 0.560 136 K N -1.628 118.898 120.400 0.210 0.000 2.607 136 K HA 0.486 4.811 4.320 0.008 0.000 0.287 136 K C -1.581 175.010 176.600 -0.016 0.000 0.996 136 K CA -1.082 55.194 56.287 -0.019 0.000 0.876 136 K CB 1.837 34.288 32.500 -0.082 0.000 1.496 136 K HN 0.856 nan 8.250 nan 0.000 0.415 137 W N 0.266 121.457 121.300 -0.182 0.000 3.118 137 W HA 0.567 5.231 4.660 0.006 0.000 0.328 137 W C -1.576 174.915 176.519 -0.045 0.000 1.239 137 W CA -0.669 56.568 57.345 -0.181 0.000 1.176 137 W CB 1.186 30.363 29.460 -0.472 0.000 1.433 137 W HN 0.647 nan 8.180 nan 0.000 0.562 138 E N 0.674 121.175 120.200 0.502 0.000 2.238 138 E HA 0.695 5.049 4.350 0.008 0.000 0.267 138 E C -0.206 176.659 176.600 0.442 0.000 0.887 138 E CA -0.699 55.969 56.400 0.446 0.000 0.769 138 E CB 2.754 32.615 29.700 0.268 0.000 1.187 138 E HN 0.694 nan 8.360 nan 0.000 0.416 139 G N 1.260 110.300 108.800 0.400 0.000 2.682 139 G HA2 0.420 4.385 3.960 0.008 0.000 0.303 139 G HA3 0.420 4.385 3.960 0.008 0.000 0.303 139 G C -1.379 173.624 174.900 0.171 0.000 1.341 139 G CA -0.663 44.569 45.100 0.221 0.000 0.784 139 G HN 0.401 nan 8.290 nan 0.000 0.497 140 E N 0.122 120.389 120.200 0.112 0.000 2.199 140 E HA 0.423 4.777 4.350 0.008 0.000 0.265 140 E C -0.551 176.126 176.600 0.128 0.000 0.882 140 E CA -0.519 55.947 56.400 0.111 0.000 0.759 140 E CB 2.555 32.306 29.700 0.087 0.000 1.148 140 E HN 0.258 nan 8.360 nan 0.000 0.412 141 L N 2.257 123.559 121.223 0.133 0.000 2.397 141 L HA 0.589 4.934 4.340 0.008 0.000 0.271 141 L C 0.734 177.693 176.870 0.148 0.000 1.148 141 L CA 0.049 54.969 54.840 0.134 0.000 0.825 141 L CB 0.726 42.854 42.059 0.115 0.000 1.117 141 L HN 0.708 nan 8.230 nan 0.000 0.456 142 G N 0.612 109.509 108.800 0.163 0.000 2.548 142 G HA2 0.592 4.557 3.960 0.008 0.000 0.301 142 G HA3 0.592 4.557 3.960 0.008 0.000 0.301 142 G C -1.255 173.727 174.900 0.136 0.000 1.349 142 G CA -0.092 45.091 45.100 0.139 0.000 0.792 142 G HN 0.592 nan 8.290 nan 0.000 0.481 143 T N -2.089 112.515 114.554 0.083 0.000 2.906 143 T HA 0.779 5.134 4.350 0.008 0.000 0.295 143 T C -1.455 173.340 174.700 0.159 0.000 1.075 143 T CA -0.584 61.587 62.100 0.117 0.000 1.005 143 T CB 2.944 71.849 68.868 0.061 0.000 1.136 143 T HN 0.763 nan 8.240 nan 0.000 0.498 144 D N -0.266 120.240 120.400 0.177 0.000 2.725 144 D HA 0.314 4.959 4.640 0.008 0.000 0.292 144 D C -1.157 175.231 176.300 0.147 0.000 1.288 144 D CA -0.686 53.428 54.000 0.191 0.000 0.784 144 D CB 1.484 42.467 40.800 0.305 0.000 1.308 144 D HN 0.703 nan 8.370 nan 0.000 0.429 145 L N 1.000 122.298 121.223 0.125 0.000 2.331 145 L HA 0.516 4.861 4.340 0.008 0.000 0.278 145 L C -0.172 176.760 176.870 0.104 0.000 1.106 145 L CA -0.610 54.289 54.840 0.099 0.000 0.824 145 L CB 1.165 43.268 42.059 0.075 0.000 1.142 145 L HN 0.097 nan 8.230 nan 0.000 0.443 146 V N 2.189 122.174 119.914 0.119 0.000 2.656 146 V HA 0.572 4.697 4.120 0.008 0.000 0.307 146 V C -0.226 175.927 176.094 0.099 0.000 1.051 146 V CA -0.424 61.950 62.300 0.123 0.000 0.893 146 V CB 2.046 33.990 31.823 0.201 0.000 0.999 146 V HN 0.842 nan 8.190 nan 0.000 0.426 147 S N 3.703 119.432 115.700 0.048 0.000 2.627 147 S HA 0.749 5.224 4.470 0.008 0.000 0.283 147 S C -0.848 173.749 174.600 -0.004 0.000 1.127 147 S CA -0.597 57.623 58.200 0.033 0.000 0.863 147 S CB 2.032 65.243 63.200 0.017 0.000 1.121 147 S HN 0.556 nan 8.310 nan 0.000 0.479 148 I N 2.389 122.959 120.570 0.000 0.000 2.466 148 I HA 0.279 4.454 4.170 0.008 0.000 0.279 148 I C -2.109 173.985 176.117 -0.038 0.000 1.033 148 I CA -2.155 59.135 61.300 -0.018 0.000 1.123 148 I CB 1.961 39.963 38.000 0.003 0.000 1.237 148 I HN 0.379 nan 8.210 nan 0.000 0.460 149 P HA -0.187 nan 4.420 nan 0.000 0.216 149 P C 0.420 177.487 177.300 -0.388 0.000 1.157 149 P CA 1.557 64.502 63.100 -0.259 0.000 0.880 149 P CB 0.072 31.577 31.700 -0.325 0.000 0.791 150 H N -1.197 117.896 119.070 0.039 0.000 2.452 150 H HA 0.530 5.091 4.556 0.009 0.000 0.240 150 H C 0.906 176.264 175.328 0.050 0.000 1.498 150 H CA 0.063 56.137 56.048 0.044 0.000 1.142 150 H CB -0.126 29.660 29.762 0.040 0.000 1.599 150 H HN 0.122 nan 8.280 nan 0.000 0.527 151 G N 1.065 109.919 108.800 0.091 0.000 2.976 151 G HA2 0.249 4.214 3.960 0.008 0.000 0.276 151 G HA3 0.249 4.214 3.960 0.008 0.000 0.276 151 G C -2.777 172.180 174.900 0.094 0.000 1.207 151 G CA -1.055 44.103 45.100 0.097 0.000 0.803 151 G HN -0.013 nan 8.290 nan 0.000 0.572 152 P HA 0.157 nan 4.420 nan 0.000 0.275 152 P C -0.817 176.518 177.300 0.058 0.000 1.227 152 P CA -0.255 62.898 63.100 0.088 0.000 0.781 152 P CB 0.874 32.619 31.700 0.076 0.000 0.906 153 N N 2.409 121.143 118.700 0.056 0.000 3.050 153 N HA 0.182 4.927 4.740 0.008 0.000 0.289 153 N C 0.072 175.601 175.510 0.031 0.000 1.209 153 N CA 0.133 53.205 53.050 0.036 0.000 1.154 153 N CB -0.100 38.408 38.487 0.034 0.000 1.444 153 N HN 0.317 nan 8.380 nan 0.000 0.529 154 V N -1.949 117.980 119.914 0.025 0.000 3.114 154 V HA 0.663 4.788 4.120 0.008 0.000 0.308 154 V C -0.229 175.873 176.094 0.013 0.000 1.168 154 V CA -0.715 61.594 62.300 0.015 0.000 1.015 154 V CB 2.242 34.066 31.823 0.000 0.000 1.050 154 V HN 0.074 nan 8.190 nan 0.000 0.433 155 T N 2.591 117.149 114.554 0.007 0.000 2.841 155 T HA 0.762 5.116 4.350 0.008 0.000 0.285 155 T C -0.450 174.249 174.700 -0.002 0.000 0.991 155 T CA -0.304 61.806 62.100 0.017 0.000 0.966 155 T CB 1.381 70.262 68.868 0.022 0.000 0.962 155 T HN 1.589 nan 8.240 nan 0.000 0.438 156 V N 1.322 121.239 119.914 0.005 0.000 2.914 156 V HA 0.738 4.863 4.120 0.008 0.000 0.314 156 V C -0.394 175.708 176.094 0.013 0.000 1.084 156 V CA -1.527 60.751 62.300 -0.036 0.000 0.963 156 V CB 2.000 33.733 31.823 -0.150 0.000 1.025 156 V HN 0.842 nan 8.190 nan 0.000 0.432 157 R N 2.132 122.629 120.500 -0.005 0.000 2.202 157 R HA 0.788 5.133 4.340 0.008 0.000 0.334 157 R C -0.319 176.005 176.300 0.039 0.000 1.036 157 R CA 0.276 56.397 56.100 0.035 0.000 0.878 157 R CB 0.892 31.207 30.300 0.025 0.000 1.067 157 R HN 1.238 nan 8.270 nan 0.000 0.457 158 A N 4.130 127.022 122.820 0.120 0.000 2.423 158 A HA 0.440 4.765 4.320 0.008 0.000 0.304 158 A C -1.007 176.711 177.584 0.224 0.000 1.104 158 A CA -1.076 51.064 52.037 0.172 0.000 0.757 158 A CB 1.300 20.493 19.000 0.320 0.000 1.313 158 A HN 0.791 nan 8.150 nan 0.000 0.423 159 N N 0.437 119.271 118.700 0.223 0.000 2.518 159 N HA 0.399 5.144 4.740 0.008 0.000 0.266 159 N C -0.913 174.770 175.510 0.287 0.000 1.196 159 N CA 0.600 53.777 53.050 0.212 0.000 0.947 159 N CB 0.727 39.318 38.487 0.173 0.000 1.098 159 N HN 0.514 nan 8.380 nan 0.000 0.450 160 I N 0.807 121.485 120.570 0.181 0.000 2.534 160 I HA 0.297 4.472 4.170 0.008 0.000 0.288 160 I C -0.389 175.738 176.117 0.016 0.000 1.077 160 I CA -0.993 60.320 61.300 0.022 0.000 1.051 160 I CB 1.937 39.903 38.000 -0.056 0.000 1.234 160 I HN 0.367 nan 8.210 nan 0.000 0.425 161 A N 4.969 127.737 122.820 -0.088 0.000 2.269 161 A HA 0.766 5.091 4.320 0.008 0.000 0.302 161 A C 0.239 177.710 177.584 -0.189 0.000 1.266 161 A CA -0.401 51.593 52.037 -0.073 0.000 0.894 161 A CB 0.557 19.522 19.000 -0.058 0.000 1.147 161 A HN 0.808 nan 8.150 nan 0.000 0.537 162 A N 4.043 126.838 122.820 -0.040 0.000 2.343 162 A HA 0.538 4.863 4.320 0.008 0.000 0.305 162 A C 0.104 177.632 177.584 -0.093 0.000 1.308 162 A CA -0.357 51.668 52.037 -0.020 0.000 0.949 162 A CB -0.412 18.610 19.000 0.036 0.000 1.148 162 A HN 0.771 nan 8.150 nan 0.000 0.545 163 I N 3.485 123.946 120.570 -0.182 0.000 2.505 163 I HA 0.041 4.216 4.170 0.008 0.000 0.287 163 I C 1.541 177.651 176.117 -0.011 0.000 1.104 163 I CA 0.394 61.600 61.300 -0.157 0.000 1.387 163 I CB 0.908 38.755 38.000 -0.255 0.000 1.404 163 I HN 0.841 nan 8.210 nan 0.000 0.528 164 T N 1.186 115.763 114.554 0.038 0.000 2.990 164 T HA 0.287 4.642 4.350 0.008 0.000 0.250 164 T C 0.460 175.204 174.700 0.072 0.000 1.041 164 T CA -0.099 62.019 62.100 0.030 0.000 1.010 164 T CB 0.294 69.176 68.868 0.022 0.000 1.003 164 T HN 0.579 nan 8.240 nan 0.000 0.499 165 E N 0.987 121.268 120.200 0.134 0.000 2.321 165 E HA 0.575 4.930 4.350 0.008 0.000 0.278 165 E C -1.461 175.271 176.600 0.221 0.000 0.902 165 E CA -0.810 55.686 56.400 0.160 0.000 0.758 165 E CB 2.420 32.194 29.700 0.122 0.000 1.213 165 E HN 0.382 nan 8.360 nan 0.000 0.426 166 S N 1.252 117.096 115.700 0.240 0.000 2.570 166 S HA 0.653 5.128 4.470 0.008 0.000 0.270 166 S C -1.594 173.146 174.600 0.233 0.000 1.149 166 S CA -0.984 57.361 58.200 0.242 0.000 0.837 166 S CB 2.323 65.646 63.200 0.205 0.000 1.124 166 S HN 0.459 nan 8.310 nan 0.000 0.465 167 D N 0.265 120.795 120.400 0.217 0.000 2.736 167 D HA 0.405 5.050 4.640 0.008 0.000 0.243 167 D C -0.700 175.725 176.300 0.209 0.000 1.304 167 D CA -0.435 53.681 54.000 0.192 0.000 0.934 167 D CB 0.924 41.814 40.800 0.149 0.000 1.382 167 D HN 0.726 nan 8.370 nan 0.000 0.571 168 K N 1.971 122.495 120.400 0.207 0.000 3.088 168 K HA -0.265 4.060 4.320 0.008 0.000 0.273 168 K C 0.221 176.949 176.600 0.212 0.000 1.111 168 K CA 0.699 57.104 56.287 0.196 0.000 0.803 168 K CB -1.374 31.219 32.500 0.156 0.000 1.226 168 K HN 0.435 nan 8.250 nan 0.000 0.485 169 F N 0.372 120.340 119.950 0.029 0.000 2.287 169 F HA 0.242 4.775 4.527 0.010 0.000 0.276 169 F C 0.772 176.505 175.800 -0.111 0.000 1.047 169 F CA 0.101 58.055 58.000 -0.076 0.000 1.194 169 F CB 0.192 39.077 39.000 -0.191 0.000 1.118 169 F HN -0.063 nan 8.300 nan 0.000 0.556 170 F N 2.113 122.028 119.950 -0.057 0.000 2.563 170 F HA 0.193 4.724 4.527 0.006 0.000 0.363 170 F C 0.108 175.808 175.800 -0.168 0.000 1.123 170 F CA 0.046 57.836 58.000 -0.350 0.000 1.307 170 F CB 0.083 38.856 39.000 -0.377 0.000 1.115 170 F HN -0.209 nan 8.300 nan 0.000 0.592 171 I N 2.755 123.139 120.570 -0.310 0.000 2.378 171 I HA 0.119 4.294 4.170 0.008 0.000 0.291 171 I C 0.076 175.910 176.117 -0.471 0.000 0.992 171 I CA -0.629 60.489 61.300 -0.304 0.000 1.154 171 I CB 1.328 39.115 38.000 -0.355 0.000 1.315 171 I HN 0.605 nan 8.210 nan 0.000 0.448 172 N N 5.086 123.292 118.700 -0.822 0.000 2.414 172 N HA 0.015 4.760 4.740 0.008 0.000 0.268 172 N C 1.018 176.227 175.510 -0.501 0.000 1.286 172 N CA 0.962 53.383 53.050 -1.048 0.000 0.896 172 N CB 0.408 38.053 38.487 -1.403 0.000 1.093 172 N HN 1.010 nan 8.380 nan 0.000 0.480 173 G N 2.015 110.599 108.800 -0.359 0.000 2.159 173 G HA2 -0.331 3.634 3.960 0.008 0.000 0.256 173 G HA3 -0.331 3.634 3.960 0.008 0.000 0.256 173 G C 0.838 175.610 174.900 -0.213 0.000 0.977 173 G CA 0.539 45.501 45.100 -0.231 0.000 0.652 173 G HN 0.765 nan 8.290 nan 0.000 0.531 174 S N -0.203 115.298 115.700 -0.332 0.000 2.461 174 S HA 0.054 4.529 4.470 0.008 0.000 0.228 174 S C 1.354 175.792 174.600 -0.271 0.000 1.005 174 S CA 1.248 59.250 58.200 -0.329 0.000 0.942 174 S CB -0.158 62.591 63.200 -0.753 0.000 0.776 174 S HN 1.655 nan 8.310 nan 0.000 0.514 175 N N 0.514 119.027 118.700 -0.312 0.000 2.909 175 N HA -0.127 4.618 4.740 0.008 0.000 0.242 175 N C -0.347 174.889 175.510 -0.457 0.000 0.975 175 N CA 1.452 54.344 53.050 -0.264 0.000 0.921 175 N CB -1.894 36.513 38.487 -0.133 0.000 1.112 175 N HN 0.889 nan 8.380 nan 0.000 0.581 176 W N -0.459 120.577 121.300 -0.440 0.000 2.627 176 W HA 0.705 5.369 4.660 0.007 0.000 0.339 176 W C -0.018 176.394 176.519 -0.179 0.000 1.058 176 W CA -0.624 56.488 57.345 -0.389 0.000 1.223 176 W CB 0.672 29.947 29.460 -0.309 0.000 1.389 176 W HN -0.086 nan 8.180 nan 0.000 0.541 177 E N 1.755 122.084 120.200 0.216 0.000 2.583 177 E HA 0.357 4.712 4.350 0.008 0.000 0.213 177 E C 0.532 177.360 176.600 0.380 0.000 0.989 177 E CA -0.007 56.468 56.400 0.127 0.000 0.991 177 E CB 1.283 30.935 29.700 -0.081 0.000 1.040 177 E HN 0.670 nan 8.360 nan 0.000 0.481 178 G N -0.075 109.023 108.800 0.497 0.000 2.548 178 G HA2 0.590 4.555 3.960 0.008 0.000 0.301 178 G HA3 0.590 4.555 3.960 0.008 0.000 0.301 178 G C -1.748 173.257 174.900 0.176 0.000 1.349 178 G CA -0.715 44.584 45.100 0.331 0.000 0.792 178 G HN 0.067 nan 8.290 nan 0.000 0.481 179 I N -0.373 120.267 120.570 0.116 0.000 2.647 179 I HA 0.671 4.846 4.170 0.008 0.000 0.295 179 I C -1.598 174.620 176.117 0.169 0.000 1.078 179 I CA -1.244 60.082 61.300 0.044 0.000 1.048 179 I CB 2.123 40.223 38.000 0.165 0.000 1.239 179 I HN 0.465 nan 8.210 nan 0.000 0.421 180 L N 7.717 128.977 121.223 0.062 0.000 2.313 180 L HA 0.618 4.963 4.340 0.008 0.000 0.273 180 L C -0.034 176.841 176.870 0.008 0.000 1.028 180 L CA -0.087 54.780 54.840 0.044 0.000 0.871 180 L CB 0.905 42.857 42.059 -0.179 0.000 1.242 180 L HN 0.624 nan 8.230 nan 0.000 0.434 181 G N 5.109 113.977 108.800 0.113 0.000 2.372 181 G HA2 0.354 4.319 3.960 0.008 0.000 0.286 181 G HA3 0.354 4.319 3.960 0.008 0.000 0.286 181 G C 0.523 175.444 174.900 0.035 0.000 1.153 181 G CA -0.381 44.776 45.100 0.095 0.000 0.985 181 G HN 0.739 nan 8.290 nan 0.000 0.429 182 L N 1.939 123.137 121.223 -0.042 0.000 2.592 182 L HA 0.224 4.569 4.340 0.008 0.000 0.227 182 L C 1.968 178.839 176.870 0.002 0.000 1.127 182 L CA -0.079 54.696 54.840 -0.109 0.000 0.884 182 L CB -0.136 41.665 42.059 -0.431 0.000 1.065 182 L HN 0.577 nan 8.230 nan 0.000 0.457 183 A N -0.857 121.953 122.820 -0.017 0.000 2.275 183 A HA 0.361 4.686 4.320 0.008 0.000 0.282 183 A C -0.589 176.803 177.584 -0.321 0.000 1.275 183 A CA -0.220 51.646 52.037 -0.285 0.000 0.842 183 A CB -0.024 18.872 19.000 -0.173 0.000 1.280 183 A HN 0.090 nan 8.150 nan 0.000 0.508 184 Y N -1.452 118.749 120.300 -0.164 0.000 2.314 184 Y HA 0.375 4.930 4.550 0.008 0.000 0.334 184 Y C 1.675 177.562 175.900 -0.022 0.000 1.266 184 Y CA 0.327 58.392 58.100 -0.059 0.000 1.391 184 Y CB 0.702 39.130 38.460 -0.054 0.000 1.306 184 Y HN 0.660 nan 8.280 nan 0.000 0.558 185 A N 0.796 123.732 122.820 0.193 0.000 2.024 185 A HA -0.237 4.088 4.320 0.008 0.000 0.220 185 A C 2.005 179.637 177.584 0.081 0.000 1.164 185 A CA 1.836 53.940 52.037 0.111 0.000 0.643 185 A CB -0.774 18.287 19.000 0.101 0.000 0.806 185 A HN 0.959 nan 8.150 nan 0.000 0.451 186 E N 0.235 120.494 120.200 0.099 0.000 2.171 186 E HA -0.190 4.165 4.350 0.008 0.000 0.197 186 E C 1.517 178.150 176.600 0.055 0.000 0.997 186 E CA 1.537 57.982 56.400 0.075 0.000 0.810 186 E CB -0.243 29.516 29.700 0.098 0.000 0.738 186 E HN 0.850 nan 8.360 nan 0.000 0.467 187 I N -2.646 117.928 120.570 0.007 0.000 3.941 187 I HA 0.406 4.581 4.170 0.008 0.000 0.335 187 I C 0.486 176.559 176.117 -0.073 0.000 1.402 187 I CA -0.597 60.654 61.300 -0.082 0.000 1.112 187 I CB 0.444 38.256 38.000 -0.313 0.000 1.043 187 I HN -0.099 nan 8.210 nan 0.000 0.395 188 A N 1.959 124.768 122.820 -0.018 0.000 2.371 188 A HA 0.608 4.933 4.320 0.008 0.000 0.257 188 A C 0.072 177.644 177.584 -0.020 0.000 1.089 188 A CA -0.351 51.685 52.037 -0.001 0.000 0.794 188 A CB 0.441 19.467 19.000 0.045 0.000 1.029 188 A HN 0.334 nan 8.150 nan 0.000 0.488 189 R N 1.519 121.998 120.500 -0.035 0.000 2.604 189 R HA 0.365 4.710 4.340 0.008 0.000 0.287 189 R C -2.300 174.008 176.300 0.013 0.000 0.970 189 R CA -2.210 53.859 56.100 -0.052 0.000 0.946 189 R CB 0.658 30.862 30.300 -0.161 0.000 1.127 189 R HN 0.397 nan 8.270 nan 0.000 0.473 190 P HA -0.084 nan 4.420 nan 0.000 0.225 190 P C -0.717 176.586 177.300 0.006 0.000 1.156 190 P CA 1.171 64.277 63.100 0.010 0.000 0.787 190 P CB 0.435 32.153 31.700 0.030 0.000 0.802 191 D N -4.039 116.370 120.400 0.015 0.000 2.779 191 D HA 0.042 4.687 4.640 0.008 0.000 0.331 191 D C -0.383 175.932 176.300 0.024 0.000 1.331 191 D CA -0.663 53.346 54.000 0.015 0.000 0.866 191 D CB -0.391 40.418 40.800 0.016 0.000 1.409 191 D HN -0.263 nan 8.370 nan 0.000 0.486 192 D N -0.837 119.577 120.400 0.024 0.000 2.392 192 D HA -0.090 4.555 4.640 0.008 0.000 0.228 192 D C 1.197 177.519 176.300 0.036 0.000 1.003 192 D CA 0.951 54.971 54.000 0.033 0.000 0.917 192 D CB -0.451 40.367 40.800 0.029 0.000 0.890 192 D HN 0.298 nan 8.370 nan 0.000 0.532 193 S N -0.731 114.988 115.700 0.032 0.000 2.528 193 S HA 0.022 4.497 4.470 0.008 0.000 0.219 193 S C 0.782 175.407 174.600 0.042 0.000 0.985 193 S CA -0.609 57.610 58.200 0.032 0.000 0.914 193 S CB -0.368 62.847 63.200 0.026 0.000 0.776 193 S HN 0.214 nan 8.310 nan 0.000 0.526 194 L N 3.424 124.678 121.223 0.051 0.000 2.334 194 L HA 0.388 4.733 4.340 0.008 0.000 0.286 194 L C 0.146 177.062 176.870 0.076 0.000 1.108 194 L CA -0.365 54.516 54.840 0.067 0.000 0.875 194 L CB 0.105 42.211 42.059 0.080 0.000 1.246 194 L HN 0.271 nan 8.230 nan 0.000 0.439 195 E N 6.403 126.644 120.200 0.068 0.000 2.493 195 E HA 0.070 4.425 4.350 0.008 0.000 0.255 195 E C -2.134 174.520 176.600 0.090 0.000 0.999 195 E CA -1.349 55.091 56.400 0.065 0.000 0.934 195 E CB 0.564 30.287 29.700 0.038 0.000 0.940 195 E HN 0.458 nan 8.360 nan 0.000 0.473 196 P HA -0.050 nan 4.420 nan 0.000 0.269 196 P C -0.067 177.303 177.300 0.117 0.000 1.215 196 P CA -0.099 63.081 63.100 0.132 0.000 0.780 196 P CB 0.366 32.135 31.700 0.115 0.000 0.898 197 F N 2.471 122.435 119.950 0.024 0.000 2.120 197 F HA -0.239 4.292 4.527 0.006 0.000 0.300 197 F C 1.818 177.576 175.800 -0.070 0.000 1.095 197 F CA 1.593 59.547 58.000 -0.076 0.000 1.249 197 F CB -0.568 38.274 39.000 -0.264 0.000 0.995 197 F HN 0.256 nan 8.300 nan 0.000 0.480 198 F N 1.107 120.971 119.950 -0.144 0.000 2.259 198 F HA -0.081 4.451 4.527 0.008 0.000 0.298 198 F C 1.884 177.559 175.800 -0.209 0.000 1.088 198 F CA 1.762 59.628 58.000 -0.223 0.000 1.358 198 F CB -0.534 38.425 39.000 -0.068 0.000 1.040 198 F HN -0.034 nan 8.300 nan 0.000 0.505 199 D N -0.862 119.531 120.400 -0.011 0.000 2.144 199 D HA -0.153 4.492 4.640 0.008 0.000 0.200 199 D C 2.358 178.554 176.300 -0.174 0.000 0.978 199 D CA 1.532 55.515 54.000 -0.029 0.000 0.833 199 D CB -0.215 40.613 40.800 0.046 0.000 0.961 199 D HN 0.141 nan 8.370 nan 0.000 0.470 200 S N 0.249 115.796 115.700 -0.255 0.000 2.368 200 S HA -0.105 4.370 4.470 0.008 0.000 0.224 200 S C 1.768 176.122 174.600 -0.410 0.000 1.029 200 S CA 0.301 58.329 58.200 -0.287 0.000 0.988 200 S CB -0.286 62.751 63.200 -0.273 0.000 0.838 200 S HN 0.173 nan 8.310 nan 0.000 0.462 201 L N 2.111 122.926 121.223 -0.679 0.000 2.012 201 L HA -0.084 4.261 4.340 0.008 0.000 0.210 201 L C 2.186 178.761 176.870 -0.492 0.000 1.073 201 L CA 1.748 56.166 54.840 -0.703 0.000 0.748 201 L CB -0.789 40.650 42.059 -1.033 0.000 0.891 201 L HN 0.146 nan 8.230 nan 0.000 0.431 202 V N -0.226 119.393 119.914 -0.492 0.000 2.358 202 V HA -0.273 3.852 4.120 0.008 0.000 0.246 202 V C 2.619 178.592 176.094 -0.201 0.000 1.047 202 V CA 2.052 64.171 62.300 -0.300 0.000 1.035 202 V CB -0.740 30.967 31.823 -0.194 0.000 0.658 202 V HN 0.536 nan 8.190 nan 0.000 0.452 203 K N -0.172 120.119 120.400 -0.182 0.000 2.148 203 K HA -0.180 4.145 4.320 0.008 0.000 0.204 203 K C 2.050 178.556 176.600 -0.157 0.000 1.050 203 K CA 1.450 57.656 56.287 -0.136 0.000 0.942 203 K CB -0.009 32.430 32.500 -0.101 0.000 0.724 203 K HN 0.535 nan 8.250 nan 0.000 0.446 204 Q N -0.042 119.647 119.800 -0.185 0.000 2.408 204 Q HA 0.012 4.357 4.340 0.008 0.000 0.205 204 Q C 0.488 176.370 176.000 -0.197 0.000 0.919 204 Q CA 0.763 56.464 55.803 -0.170 0.000 0.932 204 Q CB 0.999 29.646 28.738 -0.152 0.000 1.058 204 Q HN 0.384 nan 8.270 nan 0.000 0.517 205 T N -3.985 110.429 114.554 -0.234 0.000 2.645 205 T HA 0.279 4.634 4.350 0.008 0.000 0.273 205 T C -0.026 174.473 174.700 -0.335 0.000 0.960 205 T CA -0.725 61.233 62.100 -0.237 0.000 1.051 205 T CB 0.739 69.531 68.868 -0.127 0.000 1.366 205 T HN 0.028 nan 8.240 nan 0.000 0.536 206 H N -1.101 117.946 119.070 -0.037 0.000 2.549 206 H HA 0.498 5.059 4.556 0.009 0.000 0.279 206 H C 0.209 175.535 175.328 -0.005 0.000 1.018 206 H CA -0.265 55.774 56.048 -0.015 0.000 1.175 206 H CB 0.042 29.805 29.762 0.002 0.000 1.485 206 H HN 0.260 nan 8.280 nan 0.000 0.543 207 V N 3.211 123.148 119.914 0.039 0.000 2.540 207 V HA 0.008 4.133 4.120 0.008 0.000 0.297 207 V C -1.773 174.345 176.094 0.039 0.000 1.024 207 V CA -1.282 61.036 62.300 0.030 0.000 1.105 207 V CB 0.495 32.285 31.823 -0.056 0.000 0.938 207 V HN 0.180 nan 8.190 nan 0.000 0.482 208 P HA 0.005 nan 4.420 nan 0.000 0.266 208 P C -0.005 177.399 177.300 0.173 0.000 1.195 208 P CA 0.005 63.177 63.100 0.121 0.000 0.768 208 P CB 0.254 32.034 31.700 0.132 0.000 0.838 209 N N 3.667 122.478 118.700 0.185 0.000 2.971 209 N HA 0.200 4.945 4.740 0.008 0.000 0.294 209 N C -1.027 174.672 175.510 0.315 0.000 1.210 209 N CA 0.309 53.549 53.050 0.317 0.000 1.157 209 N CB -1.062 37.564 38.487 0.232 0.000 1.450 209 N HN 0.306 nan 8.380 nan 0.000 0.527 210 L N 1.993 123.438 121.223 0.370 0.000 2.643 210 L HA 0.545 4.890 4.340 0.008 0.000 0.256 210 L C -1.844 175.131 176.870 0.175 0.000 0.931 210 L CA -0.900 54.019 54.840 0.131 0.000 0.895 210 L CB 0.951 43.036 42.059 0.043 0.000 1.430 210 L HN 0.181 nan 8.230 nan 0.000 0.419 211 F N 1.471 121.347 119.950 -0.123 0.000 2.626 211 F HA 0.912 5.445 4.527 0.009 0.000 0.311 211 F C -0.993 174.729 175.800 -0.131 0.000 1.088 211 F CA -0.543 57.370 58.000 -0.145 0.000 0.949 211 F CB 1.806 40.645 39.000 -0.268 0.000 1.322 211 F HN 0.450 nan 8.300 nan 0.000 0.461 212 S N 1.860 117.574 115.700 0.024 0.000 2.541 212 S HA 0.848 5.323 4.470 0.008 0.000 0.280 212 S C -1.604 173.052 174.600 0.094 0.000 1.112 212 S CA -0.820 57.303 58.200 -0.129 0.000 0.925 212 S CB 1.786 64.747 63.200 -0.398 0.000 1.067 212 S HN 0.869 nan 8.310 nan 0.000 0.479 213 L N 2.060 123.322 121.223 0.064 0.000 2.356 213 L HA 0.571 4.916 4.340 0.008 0.000 0.277 213 L C -0.362 176.628 176.870 0.199 0.000 0.996 213 L CA -0.442 54.483 54.840 0.142 0.000 0.822 213 L CB 2.023 44.159 42.059 0.128 0.000 1.256 213 L HN 0.803 nan 8.230 nan 0.000 0.413 214 Q N 4.752 124.664 119.800 0.185 0.000 2.413 214 Q HA 0.501 4.846 4.340 0.008 0.000 0.258 214 Q C -1.621 174.329 176.000 -0.084 0.000 1.037 214 Q CA -0.537 55.342 55.803 0.126 0.000 0.764 214 Q CB 1.181 29.948 28.738 0.048 0.000 1.217 214 Q HN 0.621 nan 8.270 nan 0.000 0.490 215 L N 3.395 124.510 121.223 -0.181 0.000 2.275 215 L HA 0.485 4.830 4.340 0.008 0.000 0.288 215 L C -0.680 175.991 176.870 -0.331 0.000 1.046 215 L CA -0.888 53.637 54.840 -0.525 0.000 0.805 215 L CB 1.348 42.989 42.059 -0.697 0.000 1.193 215 L HN 0.683 nan 8.230 nan 0.000 0.426 216 c N 3.211 121.643 118.600 -0.280 0.000 2.258 216 c HA 0.511 5.085 4.570 0.008 0.000 0.321 216 c C 1.044 175.157 174.090 0.038 0.000 1.168 216 c CA -0.957 55.326 56.329 -0.076 0.000 1.531 216 c CB 0.110 42.590 42.510 -0.050 0.000 2.095 216 c HN 0.926 nan 8.230 nan 0.000 0.449 217 G N 1.769 110.587 108.800 0.029 0.000 2.432 217 G HA2 0.457 4.422 3.960 0.008 0.000 0.257 217 G HA3 0.457 4.422 3.960 0.008 0.000 0.257 217 G C 0.792 175.629 174.900 -0.105 0.000 1.238 217 G CA 0.222 45.342 45.100 0.032 0.000 0.838 217 G HN 0.951 nan 8.290 nan 0.000 0.547 218 A N 0.807 123.486 122.820 -0.235 0.000 2.016 218 A HA 0.415 4.740 4.320 0.008 0.000 0.217 218 A C 2.156 179.367 177.584 -0.621 0.000 1.162 218 A CA 1.590 53.301 52.037 -0.545 0.000 0.662 218 A CB -0.452 18.002 19.000 -0.911 0.000 0.812 218 A HN 2.306 nan 8.150 nan 0.000 0.450 219 G N -2.282 106.326 108.800 -0.320 0.000 2.176 219 G HA2 -0.215 3.750 3.960 0.008 0.000 0.253 219 G HA3 -0.215 3.750 3.960 0.008 0.000 0.253 219 G C 0.123 175.118 174.900 0.159 0.000 0.979 219 G CA 0.502 45.571 45.100 -0.053 0.000 0.641 219 G HN 1.511 nan 8.290 nan 0.000 0.530 220 F N -2.486 117.511 119.950 0.078 0.000 2.741 220 F HA 0.784 5.316 4.527 0.009 0.000 0.313 220 F C -2.986 172.824 175.800 0.016 0.000 1.153 220 F CA -2.919 55.111 58.000 0.049 0.000 0.931 220 F CB 0.212 39.237 39.000 0.041 0.000 1.335 220 F HN -0.064 nan 8.300 nan 0.000 0.460 221 P HA 0.337 nan 4.420 nan 0.000 0.268 221 P C -1.127 176.263 177.300 0.150 0.000 1.204 221 P CA 0.122 63.287 63.100 0.108 0.000 0.768 221 P CB 0.665 32.410 31.700 0.075 0.000 0.842 222 L N 3.455 124.709 121.223 0.050 0.000 2.325 222 L HA 0.383 4.728 4.340 0.008 0.000 0.281 222 L C 0.720 177.609 176.870 0.032 0.000 1.004 222 L CA -0.973 53.899 54.840 0.053 0.000 0.823 222 L CB 1.323 43.380 42.059 -0.004 0.000 1.236 222 L HN 0.412 nan 8.230 nan 0.000 0.415 223 N N 1.472 120.196 118.700 0.040 0.000 2.327 223 N HA -0.006 4.739 4.740 0.008 0.000 0.257 223 N C 0.646 176.159 175.510 0.006 0.000 1.281 223 N CA -0.454 52.605 53.050 0.016 0.000 0.942 223 N CB 0.449 38.945 38.487 0.015 0.000 1.199 223 N HN 0.625 nan 8.380 nan 0.000 0.532 224 Q N -0.526 119.269 119.800 -0.008 0.000 2.152 224 Q HA -0.181 4.164 4.340 0.008 0.000 0.206 224 Q C 1.132 177.131 176.000 -0.002 0.000 0.985 224 Q CA 1.925 57.719 55.803 -0.014 0.000 0.863 224 Q CB -0.130 28.589 28.738 -0.031 0.000 0.904 224 Q HN 0.742 nan 8.270 nan 0.000 0.422 225 S N 0.389 116.090 115.700 0.001 0.000 2.395 225 S HA -0.088 4.387 4.470 0.008 0.000 0.225 225 S C 1.519 176.131 174.600 0.019 0.000 1.027 225 S CA 1.050 59.254 58.200 0.007 0.000 0.965 225 S CB -0.066 63.136 63.200 0.003 0.000 0.812 225 S HN 0.435 nan 8.310 nan 0.000 0.482 226 E N 0.619 120.834 120.200 0.026 0.000 2.106 226 E HA -0.062 4.293 4.350 0.008 0.000 0.192 226 E C 1.991 178.611 176.600 0.033 0.000 0.984 226 E CA 0.862 57.285 56.400 0.039 0.000 0.806 226 E CB -0.186 29.551 29.700 0.062 0.000 0.750 226 E HN 0.257 nan 8.360 nan 0.000 0.458 227 V N 1.153 121.082 119.914 0.025 0.000 2.970 227 V HA -0.124 4.000 4.120 0.008 0.000 0.260 227 V C 1.727 177.848 176.094 0.045 0.000 1.100 227 V CA 1.064 63.377 62.300 0.021 0.000 1.122 227 V CB -0.137 31.693 31.823 0.010 0.000 0.721 227 V HN 0.231 nan 8.190 nan 0.000 0.483 228 L N -0.196 121.058 121.223 0.052 0.000 2.341 228 L HA 0.165 4.510 4.340 0.008 0.000 0.214 228 L C 2.329 179.233 176.870 0.057 0.000 1.115 228 L CA 1.109 55.994 54.840 0.076 0.000 0.820 228 L CB -0.434 41.660 42.059 0.059 0.000 0.944 228 L HN 0.386 nan 8.230 nan 0.000 0.452 229 A N -1.591 121.251 122.820 0.037 0.000 2.343 229 A HA 0.121 4.446 4.320 0.008 0.000 0.223 229 A C 1.134 178.728 177.584 0.018 0.000 1.214 229 A CA -0.007 52.046 52.037 0.027 0.000 0.900 229 A CB 0.173 19.188 19.000 0.024 0.000 0.942 229 A HN 0.192 nan 8.150 nan 0.000 0.507 230 S N 0.150 115.859 115.700 0.016 0.000 2.562 230 S HA 0.458 4.933 4.470 0.008 0.000 0.275 230 S C -0.138 174.455 174.600 -0.012 0.000 1.281 230 S CA -0.364 57.840 58.200 0.007 0.000 1.045 230 S CB 0.837 64.042 63.200 0.008 0.000 0.962 230 S HN 0.210 nan 8.310 nan 0.000 0.503 231 V N 4.996 124.901 119.914 -0.014 0.000 2.470 231 V HA 0.336 4.461 4.120 0.008 0.000 0.276 231 V C 1.449 177.537 176.094 -0.009 0.000 1.040 231 V CA 0.459 62.743 62.300 -0.026 0.000 1.008 231 V CB 0.837 32.642 31.823 -0.029 0.000 0.990 231 V HN 1.099 nan 8.190 nan 0.000 0.477 232 G N 2.788 111.591 108.800 0.005 0.000 3.126 232 G HA2 0.574 4.539 3.960 0.008 0.000 0.224 232 G HA3 0.574 4.539 3.960 0.008 0.000 0.224 232 G C 0.518 175.447 174.900 0.048 0.000 1.142 232 G CA 0.533 45.704 45.100 0.117 0.000 0.759 232 G HN 1.283 nan 8.290 nan 0.000 0.550 233 G N -0.970 107.812 108.800 -0.030 0.000 2.340 233 G HA2 0.371 4.336 3.960 0.008 0.000 0.282 233 G HA3 0.371 4.336 3.960 0.008 0.000 0.282 233 G C -1.264 173.603 174.900 -0.055 0.000 1.312 233 G CA -0.181 44.871 45.100 -0.080 0.000 0.942 233 G HN 0.655 nan 8.290 nan 0.000 0.495 234 S N -0.360 115.315 115.700 -0.042 0.000 2.547 234 S HA 0.713 5.187 4.470 0.008 0.000 0.281 234 S C -0.482 174.139 174.600 0.036 0.000 1.118 234 S CA -0.448 57.752 58.200 0.001 0.000 0.947 234 S CB 1.717 64.923 63.200 0.010 0.000 1.053 234 S HN 0.874 nan 8.310 nan 0.000 0.482 235 M N 4.602 124.225 119.600 0.038 0.000 2.046 235 M HA 0.493 4.978 4.480 0.008 0.000 0.309 235 M C -1.800 174.540 176.300 0.067 0.000 0.935 235 M CA -0.677 54.655 55.300 0.054 0.000 0.915 235 M CB 0.280 32.880 32.600 0.001 0.000 1.474 235 M HN 0.451 nan 8.290 nan 0.000 0.415 236 I N 6.513 127.131 120.570 0.080 0.000 2.297 236 I HA 0.285 4.460 4.170 0.008 0.000 0.291 236 I C -0.163 175.955 176.117 0.001 0.000 1.033 236 I CA -0.529 60.764 61.300 -0.013 0.000 1.253 236 I CB 0.644 38.582 38.000 -0.102 0.000 1.396 236 I HN 0.605 nan 8.210 nan 0.000 0.476 237 I N 5.525 126.114 120.570 0.031 0.000 2.312 237 I HA 0.316 4.491 4.170 0.008 0.000 0.291 237 I C 1.241 177.405 176.117 0.078 0.000 1.031 237 I CA 0.073 61.464 61.300 0.152 0.000 1.293 237 I CB 0.440 38.547 38.000 0.178 0.000 1.403 237 I HN 0.894 nan 8.210 nan 0.000 0.484 238 G N 4.380 113.267 108.800 0.145 0.000 2.157 238 G HA2 -0.088 3.877 3.960 0.008 0.000 0.239 238 G HA3 -0.088 3.877 3.960 0.008 0.000 0.239 238 G C 0.355 175.222 174.900 -0.055 0.000 0.982 238 G CA -0.094 45.064 45.100 0.096 0.000 0.650 238 G HN 1.167 nan 8.290 nan 0.000 0.527 239 G N -1.253 107.370 108.800 -0.296 0.000 2.489 239 G HA2 0.624 4.589 3.960 0.008 0.000 0.305 239 G HA3 0.624 4.589 3.960 0.008 0.000 0.305 239 G C -1.489 173.182 174.900 -0.380 0.000 1.311 239 G CA -0.509 44.335 45.100 -0.427 0.000 0.813 239 G HN 0.753 nan 8.290 nan 0.000 0.480 240 I N 1.209 121.676 120.570 -0.173 0.000 2.418 240 I HA 0.302 4.477 4.170 0.008 0.000 0.287 240 I C -1.252 174.904 176.117 0.064 0.000 1.008 240 I CA -0.649 60.638 61.300 -0.021 0.000 1.104 240 I CB 2.135 40.107 38.000 -0.046 0.000 1.264 240 I HN 0.361 nan 8.210 nan 0.000 0.438 241 D N 5.848 126.347 120.400 0.165 0.000 2.329 241 D HA 0.158 4.803 4.640 0.008 0.000 0.232 241 D C 0.892 177.194 176.300 0.003 0.000 1.088 241 D CA -0.263 53.838 54.000 0.168 0.000 0.835 241 D CB 0.894 41.809 40.800 0.193 0.000 1.078 241 D HN 0.523 nan 8.370 nan 0.000 0.495 242 H N 1.822 121.005 119.070 0.189 0.000 2.545 242 H HA -0.077 4.484 4.556 0.008 0.000 0.282 242 H C 1.726 176.895 175.328 -0.265 0.000 1.020 242 H CA 0.858 56.898 56.048 -0.014 0.000 1.243 242 H CB 0.280 30.028 29.762 -0.023 0.000 1.377 242 H HN 0.385 nan 8.280 nan 0.000 0.581 243 S N 0.330 115.985 115.700 -0.076 0.000 2.562 243 S HA 0.035 4.510 4.470 0.008 0.000 0.221 243 S C 1.814 176.310 174.600 -0.172 0.000 0.975 243 S CA -0.019 58.110 58.200 -0.119 0.000 0.918 243 S CB -0.367 62.797 63.200 -0.059 0.000 0.772 243 S HN 0.274 nan 8.310 nan 0.000 0.531 244 L N 0.474 121.545 121.223 -0.252 0.000 2.591 244 L HA 0.308 4.653 4.340 0.008 0.000 0.228 244 L C 0.367 177.130 176.870 -0.177 0.000 1.133 244 L CA -0.167 54.468 54.840 -0.340 0.000 0.880 244 L CB -0.445 41.155 42.059 -0.765 0.000 1.033 244 L HN 0.570 nan 8.230 nan 0.000 0.450 245 Y N -2.471 117.722 120.300 -0.179 0.000 2.655 245 Y HA 0.689 5.244 4.550 0.008 0.000 0.336 245 Y C -0.323 175.600 175.900 0.038 0.000 1.154 245 Y CA -1.600 56.492 58.100 -0.014 0.000 1.055 245 Y CB 0.888 39.418 38.460 0.115 0.000 1.295 245 Y HN -0.103 nan 8.280 nan 0.000 0.465 246 T N -0.977 113.694 114.554 0.194 0.000 2.924 246 T HA 0.786 5.141 4.350 0.008 0.000 0.291 246 T C 0.381 175.226 174.700 0.242 0.000 1.045 246 T CA -0.223 61.932 62.100 0.091 0.000 1.015 246 T CB 1.085 69.996 68.868 0.070 0.000 1.103 246 T HN 2.295 nan 8.240 nan 0.000 0.496 247 G N 1.559 110.457 108.800 0.163 0.000 2.598 247 G HA2 -0.057 3.908 3.960 0.008 0.000 0.244 247 G HA3 -0.057 3.908 3.960 0.008 0.000 0.244 247 G C -0.224 174.857 174.900 0.302 0.000 1.302 247 G CA -0.263 44.959 45.100 0.204 0.000 0.903 247 G HN 1.250 nan 8.290 nan 0.000 0.575 248 S N -0.558 115.296 115.700 0.257 0.000 2.608 248 S HA 0.673 5.147 4.470 0.008 0.000 0.291 248 S C 0.402 175.047 174.600 0.075 0.000 1.146 248 S CA -0.597 57.706 58.200 0.171 0.000 1.043 248 S CB 1.445 64.663 63.200 0.029 0.000 1.037 248 S HN 0.645 nan 8.310 nan 0.000 0.520 249 L N 2.103 123.240 121.223 -0.142 0.000 2.290 249 L HA 0.357 4.702 4.340 0.008 0.000 0.284 249 L C -1.097 175.435 176.870 -0.564 0.000 1.078 249 L CA -0.208 54.400 54.840 -0.387 0.000 0.815 249 L CB 0.422 42.162 42.059 -0.531 0.000 1.162 249 L HN 0.631 nan 8.230 nan 0.000 0.435 250 W N 2.764 123.679 121.300 -0.642 0.000 2.529 250 W HA 0.459 5.123 4.660 0.008 0.000 0.321 250 W C -0.690 175.229 176.519 -1.000 0.000 1.047 250 W CA -0.297 56.519 57.345 -0.883 0.000 1.216 250 W CB 1.004 29.636 29.460 -1.380 0.000 1.357 250 W HN 0.201 nan 8.180 nan 0.000 0.489 251 Y N 1.488 121.588 120.300 -0.333 0.000 2.360 251 Y HA 0.536 5.091 4.550 0.008 0.000 0.337 251 Y C 0.581 176.620 175.900 0.232 0.000 1.039 251 Y CA -0.812 57.250 58.100 -0.065 0.000 1.109 251 Y CB 2.048 40.461 38.460 -0.078 0.000 1.201 251 Y HN 0.175 nan 8.280 nan 0.000 0.458 252 T N 4.509 119.370 114.554 0.512 0.000 2.856 252 T HA 0.504 4.859 4.350 0.008 0.000 0.283 252 T C -2.853 172.025 174.700 0.297 0.000 1.008 252 T CA -2.629 59.757 62.100 0.476 0.000 0.997 252 T CB 1.145 70.274 68.868 0.434 0.000 0.992 252 T HN 0.254 nan 8.240 nan 0.000 0.454 253 P HA 0.257 nan 4.420 nan 0.000 0.271 253 P C -0.569 176.837 177.300 0.177 0.000 1.216 253 P CA -0.132 63.071 63.100 0.171 0.000 0.776 253 P CB 0.337 32.120 31.700 0.139 0.000 0.881 254 I N 3.769 124.443 120.570 0.173 0.000 2.379 254 I HA 0.140 4.315 4.170 0.008 0.000 0.290 254 I C 1.939 178.154 176.117 0.164 0.000 1.063 254 I CA 0.014 61.441 61.300 0.210 0.000 1.351 254 I CB 0.580 38.733 38.000 0.255 0.000 1.410 254 I HN 0.452 nan 8.210 nan 0.000 0.505 255 R N 5.783 126.393 120.500 0.183 0.000 2.081 255 R HA 0.002 4.347 4.340 0.008 0.000 0.235 255 R C 0.767 177.131 176.300 0.106 0.000 1.131 255 R CA 1.312 57.500 56.100 0.146 0.000 0.960 255 R CB 0.301 30.706 30.300 0.175 0.000 0.856 255 R HN 0.613 nan 8.270 nan 0.000 0.436 256 R N -0.115 120.477 120.500 0.153 0.000 2.594 256 R HA 0.105 4.450 4.340 0.008 0.000 0.265 256 R C -1.607 174.757 176.300 0.107 0.000 1.070 256 R CA -0.515 55.613 56.100 0.047 0.000 0.909 256 R CB 1.586 31.827 30.300 -0.099 0.000 1.243 256 R HN 0.081 nan 8.270 nan 0.000 0.455 257 E N 4.769 124.871 120.200 -0.164 0.000 1.861 257 E HA 0.090 4.445 4.350 0.008 0.000 0.263 257 E C -0.251 176.235 176.600 -0.189 0.000 1.137 257 E CA -0.043 56.002 56.400 -0.592 0.000 0.944 257 E CB 0.302 29.411 29.700 -0.986 0.000 1.092 257 E HN 0.481 nan 8.360 nan 0.000 0.420 258 W N 1.946 123.176 121.300 -0.116 0.000 4.500 258 W HA 0.161 4.825 4.660 0.007 0.000 0.166 258 W C -0.450 176.049 176.519 -0.033 0.000 3.462 258 W CA -0.273 57.040 57.345 -0.054 0.000 1.183 258 W CB -0.433 28.975 29.460 -0.087 0.000 2.096 258 W HN 0.059 nan 8.180 nan 0.000 0.378 259 Y N 0.749 120.888 120.300 -0.268 0.000 2.289 259 Y HA 0.332 4.887 4.550 0.009 0.000 0.332 259 Y C -0.105 175.753 175.900 -0.070 0.000 1.324 259 Y CA -0.368 57.557 58.100 -0.291 0.000 1.478 259 Y CB 0.077 38.220 38.460 -0.529 0.000 1.378 259 Y HN -0.151 nan 8.280 nan 0.000 0.558 260 Y N 0.926 121.436 120.300 0.350 0.000 2.594 260 Y HA 0.111 4.666 4.550 0.008 0.000 0.344 260 Y C 0.375 176.436 175.900 0.269 0.000 1.185 260 Y CA -0.325 57.992 58.100 0.363 0.000 1.565 260 Y CB -0.253 38.442 38.460 0.391 0.000 1.415 260 Y HN 0.415 nan 8.280 nan 0.000 0.488 261 E N 3.132 123.553 120.200 0.368 0.000 2.259 261 E HA 0.477 4.832 4.350 0.008 0.000 0.281 261 E C -0.806 175.954 176.600 0.267 0.000 1.027 261 E CA -0.599 55.982 56.400 0.302 0.000 0.838 261 E CB 0.854 30.815 29.700 0.435 0.000 1.066 261 E HN 0.435 nan 8.360 nan 0.000 0.401 262 V N 1.590 121.627 119.914 0.204 0.000 3.158 262 V HA 0.637 4.762 4.120 0.008 0.000 0.311 262 V C -0.498 175.673 176.094 0.129 0.000 1.181 262 V CA -1.008 61.392 62.300 0.167 0.000 1.054 262 V CB 1.687 33.602 31.823 0.152 0.000 1.085 262 V HN 0.622 nan 8.190 nan 0.000 0.446 263 I N 1.817 122.446 120.570 0.099 0.000 2.418 263 I HA 0.481 4.656 4.170 0.008 0.000 0.287 263 I C -0.701 175.435 176.117 0.031 0.000 1.008 263 I CA -0.417 60.933 61.300 0.084 0.000 1.104 263 I CB 1.801 39.858 38.000 0.096 0.000 1.264 263 I HN 0.500 nan 8.210 nan 0.000 0.438 264 I N 6.706 127.299 120.570 0.040 0.000 2.342 264 I HA 0.116 4.291 4.170 0.008 0.000 0.291 264 I C 1.130 177.296 176.117 0.081 0.000 1.010 264 I CA -0.247 61.049 61.300 -0.007 0.000 1.308 264 I CB 1.620 39.598 38.000 -0.037 0.000 1.400 264 I HN 0.496 nan 8.210 nan 0.000 0.488 265 V N 2.856 122.789 119.914 0.032 0.000 3.605 265 V HA 0.406 4.531 4.120 0.008 0.000 0.284 265 V C 0.478 176.606 176.094 0.057 0.000 1.386 265 V CA 0.039 62.381 62.300 0.069 0.000 1.053 265 V CB -0.075 31.760 31.823 0.020 0.000 0.857 265 V HN 0.885 nan 8.190 nan 0.000 0.436 266 R N -0.308 120.172 120.500 -0.034 0.000 2.644 266 R HA 0.652 4.997 4.340 0.008 0.000 0.257 266 R C -2.499 173.639 176.300 -0.271 0.000 1.082 266 R CA -0.358 55.642 56.100 -0.166 0.000 0.927 266 R CB 2.534 32.494 30.300 -0.567 0.000 1.258 266 R HN 0.053 nan 8.270 nan 0.000 0.459 267 V N 2.877 122.582 119.914 -0.348 0.000 2.638 267 V HA 0.499 4.624 4.120 0.008 0.000 0.306 267 V C -0.742 175.265 176.094 -0.145 0.000 1.052 267 V CA -0.724 61.374 62.300 -0.336 0.000 0.885 267 V CB 1.989 33.434 31.823 -0.631 0.000 0.999 267 V HN 0.785 nan 8.190 nan 0.000 0.424 268 E N 4.317 124.480 120.200 -0.062 0.000 2.288 268 E HA 0.610 4.965 4.350 0.008 0.000 0.268 268 E C -1.523 175.069 176.600 -0.014 0.000 0.885 268 E CA -0.884 55.503 56.400 -0.022 0.000 0.767 268 E CB 2.811 32.531 29.700 0.033 0.000 1.220 268 E HN 0.358 nan 8.360 nan 0.000 0.427 269 I N 2.994 123.563 120.570 -0.001 0.000 2.382 269 I HA 0.191 4.366 4.170 0.008 0.000 0.285 269 I C -0.155 175.988 176.117 0.043 0.000 1.007 269 I CA -0.738 60.575 61.300 0.023 0.000 1.142 269 I CB 0.753 38.760 38.000 0.011 0.000 1.289 269 I HN 0.577 nan 8.210 nan 0.000 0.453 270 N N 5.185 123.927 118.700 0.069 0.000 2.716 270 N HA -0.215 4.530 4.740 0.008 0.000 0.250 270 N C 1.230 176.765 175.510 0.043 0.000 1.033 270 N CA 1.352 54.442 53.050 0.067 0.000 0.727 270 N CB -0.845 37.686 38.487 0.073 0.000 0.950 270 N HN 1.120 nan 8.380 nan 0.000 0.541 271 G N -1.040 107.781 108.800 0.035 0.000 2.212 271 G HA2 -0.386 3.579 3.960 0.008 0.000 0.266 271 G HA3 -0.386 3.579 3.960 0.008 0.000 0.266 271 G C -0.070 174.834 174.900 0.006 0.000 0.978 271 G CA 0.690 45.804 45.100 0.024 0.000 0.632 271 G HN 0.689 nan 8.290 nan 0.000 0.537 272 Q N 1.001 120.803 119.800 0.004 0.000 2.294 272 Q HA 0.429 4.774 4.340 0.008 0.000 0.257 272 Q C -0.403 175.584 176.000 -0.022 0.000 0.955 272 Q CA -0.646 55.151 55.803 -0.009 0.000 0.936 272 Q CB 0.582 29.317 28.738 -0.005 0.000 1.188 272 Q HN 0.233 nan 8.270 nan 0.000 0.420 273 D N 3.645 124.022 120.400 -0.038 0.000 2.487 273 D HA -0.102 4.543 4.640 0.008 0.000 0.243 273 D C 0.645 176.934 176.300 -0.018 0.000 1.154 273 D CA 0.052 54.023 54.000 -0.049 0.000 0.876 273 D CB 0.901 41.660 40.800 -0.069 0.000 1.161 273 D HN 0.625 nan 8.370 nan 0.000 0.478 274 L N 4.407 125.631 121.223 0.002 0.000 2.362 274 L HA -0.009 4.336 4.340 0.008 0.000 0.219 274 L C 1.493 178.398 176.870 0.058 0.000 1.134 274 L CA 1.166 56.029 54.840 0.037 0.000 0.807 274 L CB -0.731 41.366 42.059 0.064 0.000 0.927 274 L HN 0.819 nan 8.230 nan 0.000 0.447 275 K N -0.389 120.046 120.400 0.057 0.000 3.071 275 K HA -0.238 4.087 4.320 0.008 0.000 0.265 275 K C -0.405 176.193 176.600 -0.004 0.000 1.060 275 K CA 0.607 56.906 56.287 0.019 0.000 0.767 275 K CB -1.139 31.354 32.500 -0.011 0.000 1.241 275 K HN 0.412 nan 8.250 nan 0.000 0.486 276 M N 0.683 120.284 119.600 0.002 0.000 2.528 276 M HA 0.165 4.650 4.480 0.008 0.000 0.318 276 M C 0.246 176.367 176.300 -0.299 0.000 1.195 276 M CA -0.814 54.387 55.300 -0.165 0.000 1.000 276 M CB 0.894 33.350 32.600 -0.240 0.000 1.615 276 M HN 0.085 nan 8.290 nan 0.000 0.469 277 D N 1.362 121.599 120.400 -0.271 0.000 2.487 277 D HA -0.030 4.615 4.640 0.008 0.000 0.243 277 D C 1.092 177.145 176.300 -0.413 0.000 1.154 277 D CA -0.139 53.718 54.000 -0.240 0.000 0.876 277 D CB 0.951 41.648 40.800 -0.172 0.000 1.161 277 D HN 0.851 nan 8.370 nan 0.000 0.478 278 c N 3.666 122.083 118.600 -0.305 0.000 2.409 278 c HA -0.046 4.529 4.570 0.008 0.000 0.288 278 c C 2.209 176.179 174.090 -0.201 0.000 1.395 278 c CA 0.182 56.331 56.329 -0.300 0.000 1.792 278 c CB -0.824 41.691 42.510 0.010 0.000 1.847 278 c HN 0.714 nan 8.230 nan 0.000 0.534 279 K N 0.849 121.166 120.400 -0.139 0.000 2.211 279 K HA -0.101 4.224 4.320 0.008 0.000 0.203 279 K C 2.043 178.620 176.600 -0.039 0.000 1.050 279 K CA 1.200 57.477 56.287 -0.017 0.000 0.945 279 K CB -0.137 32.376 32.500 0.021 0.000 0.732 279 K HN 0.477 nan 8.250 nan 0.000 0.451 280 E N -0.068 120.010 120.200 -0.203 0.000 2.150 280 E HA -0.185 4.170 4.350 0.008 0.000 0.193 280 E C 1.618 178.214 176.600 -0.008 0.000 0.985 280 E CA 1.180 57.485 56.400 -0.158 0.000 0.814 280 E CB -0.208 29.334 29.700 -0.263 0.000 0.752 280 E HN 0.566 nan 8.360 nan 0.000 0.466 281 Y N 0.564 120.888 120.300 0.040 0.000 2.509 281 Y HA -0.006 4.548 4.550 0.008 0.000 0.293 281 Y C 1.313 177.236 175.900 0.039 0.000 1.133 281 Y CA 0.207 58.325 58.100 0.030 0.000 1.283 281 Y CB 0.234 38.697 38.460 0.005 0.000 1.001 281 Y HN 0.001 nan 8.280 nan 0.000 0.555 282 N N -0.958 117.859 118.700 0.196 0.000 2.351 282 N HA -0.012 4.733 4.740 0.008 0.000 0.254 282 N C -1.183 174.406 175.510 0.132 0.000 1.241 282 N CA -0.087 53.057 53.050 0.156 0.000 0.883 282 N CB 0.290 38.882 38.487 0.175 0.000 1.202 282 N HN 0.186 nan 8.380 nan 0.000 0.512 283 Y N 3.031 123.285 120.300 -0.076 0.000 2.425 283 Y HA 0.153 4.708 4.550 0.009 0.000 0.347 283 Y C 0.654 176.421 175.900 -0.223 0.000 0.976 283 Y CA -1.145 56.782 58.100 -0.289 0.000 1.190 283 Y CB 0.500 38.769 38.460 -0.319 0.000 1.136 283 Y HN 0.007 nan 8.280 nan 0.000 0.517 284 D N 3.769 123.744 120.400 -0.708 0.000 2.340 284 D HA 0.101 4.746 4.640 0.008 0.000 0.217 284 D C -0.574 175.748 176.300 0.037 0.000 1.081 284 D CA 0.098 53.822 54.000 -0.461 0.000 0.842 284 D CB 0.007 40.579 40.800 -0.380 0.000 0.934 284 D HN 0.621 nan 8.370 nan 0.000 0.511 285 K N -2.523 117.870 120.400 -0.011 0.000 2.685 285 K HA 0.520 4.845 4.320 0.008 0.000 0.290 285 K C -1.655 174.941 176.600 -0.007 0.000 1.018 285 K CA -0.855 55.475 56.287 0.071 0.000 0.860 285 K CB 0.785 33.328 32.500 0.071 0.000 1.498 285 K HN -0.179 nan 8.250 nan 0.000 0.390 286 S N 1.115 116.834 115.700 0.032 0.000 2.561 286 S HA 0.669 5.144 4.470 0.008 0.000 0.303 286 S C -0.510 174.098 174.600 0.012 0.000 1.110 286 S CA -0.858 57.349 58.200 0.012 0.000 1.034 286 S CB 0.568 63.798 63.200 0.050 0.000 1.010 286 S HN 0.574 nan 8.310 nan 0.000 0.482 287 I N -0.674 119.882 120.570 -0.023 0.000 2.934 287 I HA 0.797 4.972 4.170 0.008 0.000 0.306 287 I C -1.255 174.927 176.117 0.108 0.000 1.110 287 I CA -1.300 60.019 61.300 0.032 0.000 1.019 287 I CB 1.854 39.792 38.000 -0.103 0.000 1.227 287 I HN 0.248 nan 8.210 nan 0.000 0.434 288 V N 2.686 122.730 119.914 0.216 0.000 2.350 288 V HA 0.402 4.527 4.120 0.008 0.000 0.276 288 V C -0.919 175.334 176.094 0.266 0.000 1.028 288 V CA 0.066 62.510 62.300 0.240 0.000 0.860 288 V CB 0.930 32.904 31.823 0.251 0.000 0.990 288 V HN 0.754 nan 8.190 nan 0.000 0.453 289 D N 2.904 123.416 120.400 0.188 0.000 2.402 289 D HA 0.225 4.870 4.640 0.008 0.000 0.252 289 D C 1.008 177.380 176.300 0.119 0.000 1.294 289 D CA -0.125 53.967 54.000 0.153 0.000 0.948 289 D CB 1.938 42.803 40.800 0.107 0.000 1.202 289 D HN 0.466 nan 8.370 nan 0.000 0.561 290 S N 1.342 117.101 115.700 0.098 0.000 2.515 290 S HA 0.031 4.506 4.470 0.008 0.000 0.231 290 S C 1.715 176.350 174.600 0.059 0.000 0.987 290 S CA 0.514 58.760 58.200 0.076 0.000 0.936 290 S CB 0.119 63.336 63.200 0.029 0.000 0.766 290 S HN 0.400 nan 8.310 nan 0.000 0.528 291 G N 0.348 109.169 108.800 0.036 0.000 3.233 291 G HA2 0.356 4.321 3.960 0.008 0.000 0.227 291 G HA3 0.356 4.321 3.960 0.008 0.000 0.227 291 G C -0.076 174.832 174.900 0.014 0.000 1.175 291 G CA -0.137 44.960 45.100 -0.005 0.000 0.781 291 G HN 0.460 nan 8.290 nan 0.000 0.542 292 T N -0.333 114.248 114.554 0.044 0.000 2.881 292 T HA 0.345 4.700 4.350 0.008 0.000 0.290 292 T C 1.178 175.912 174.700 0.056 0.000 1.000 292 T CA -0.407 61.719 62.100 0.042 0.000 0.978 292 T CB 2.061 70.951 68.868 0.036 0.000 0.997 292 T HN -0.045 nan 8.240 nan 0.000 0.443 293 T N 3.028 117.612 114.554 0.050 0.000 2.643 293 T HA -0.038 4.316 4.350 0.008 0.000 0.264 293 T C 1.110 175.842 174.700 0.053 0.000 1.045 293 T CA 1.115 63.252 62.100 0.060 0.000 1.155 293 T CB -0.144 68.752 68.868 0.047 0.000 0.863 293 T HN 0.443 nan 8.240 nan 0.000 0.420 294 N N 1.337 120.052 118.700 0.025 0.000 2.424 294 N HA 0.323 5.068 4.740 0.008 0.000 0.257 294 N C -0.647 174.867 175.510 0.006 0.000 1.250 294 N CA -0.662 52.389 53.050 0.002 0.000 0.946 294 N CB 0.193 38.659 38.487 -0.034 0.000 1.175 294 N HN 0.103 nan 8.380 nan 0.000 0.477 295 L N 1.217 122.435 121.223 -0.009 0.000 2.315 295 L HA 0.250 4.595 4.340 0.008 0.000 0.283 295 L C -0.165 176.696 176.870 -0.016 0.000 1.089 295 L CA 0.165 55.004 54.840 -0.002 0.000 0.833 295 L CB -0.170 41.881 42.059 -0.014 0.000 1.170 295 L HN 0.360 nan 8.230 nan 0.000 0.442 296 R N 6.039 126.532 120.500 -0.011 0.000 2.445 296 R HA 0.691 5.036 4.340 0.008 0.000 0.308 296 R C -1.238 175.063 176.300 0.003 0.000 0.961 296 R CA -0.756 55.328 56.100 -0.025 0.000 0.862 296 R CB 1.441 31.710 30.300 -0.052 0.000 1.144 296 R HN 0.612 nan 8.270 nan 0.000 0.447 297 L N 3.577 124.826 121.223 0.044 0.000 2.362 297 L HA 0.506 4.851 4.340 0.008 0.000 0.271 297 L C -2.333 174.591 176.870 0.091 0.000 1.002 297 L CA -2.684 52.215 54.840 0.097 0.000 0.818 297 L CB 2.275 44.451 42.059 0.195 0.000 1.298 297 L HN 0.250 nan 8.230 nan 0.000 0.420 298 P HA -0.059 nan 4.420 nan 0.000 0.265 298 P C 0.337 177.720 177.300 0.138 0.000 1.187 298 P CA 0.207 63.358 63.100 0.086 0.000 0.766 298 P CB 0.635 32.415 31.700 0.133 0.000 0.820 299 K N 4.002 124.468 120.400 0.109 0.000 2.049 299 K HA -0.298 4.027 4.320 0.008 0.000 0.219 299 K C 1.343 178.053 176.600 0.182 0.000 1.056 299 K CA 2.156 58.526 56.287 0.137 0.000 0.946 299 K CB -0.152 32.405 32.500 0.095 0.000 0.723 299 K HN 0.310 nan 8.250 nan 0.000 0.453 300 K N -0.091 120.390 120.400 0.135 0.000 2.147 300 K HA -0.088 4.237 4.320 0.008 0.000 0.205 300 K C 2.003 178.670 176.600 0.111 0.000 1.049 300 K CA 1.342 57.688 56.287 0.098 0.000 0.936 300 K CB 0.077 32.604 32.500 0.044 0.000 0.722 300 K HN 0.048 nan 8.250 nan 0.000 0.446 301 V N 0.802 120.808 119.914 0.153 0.000 2.453 301 V HA -0.190 3.935 4.120 0.008 0.000 0.247 301 V C 1.881 178.070 176.094 0.159 0.000 1.048 301 V CA 1.324 63.730 62.300 0.175 0.000 1.049 301 V CB -0.481 31.487 31.823 0.241 0.000 0.672 301 V HN 0.205 nan 8.190 nan 0.000 0.457 302 F N 1.593 121.578 119.950 0.058 0.000 2.102 302 F HA -0.172 4.360 4.527 0.009 0.000 0.298 302 F C 2.365 178.194 175.800 0.049 0.000 1.105 302 F CA 2.060 60.093 58.000 0.055 0.000 1.239 302 F CB -0.212 38.822 39.000 0.057 0.000 0.991 302 F HN 0.206 nan 8.300 nan 0.000 0.474 303 E N 0.221 120.467 120.200 0.077 0.000 2.077 303 E HA -0.211 4.144 4.350 0.008 0.000 0.193 303 E C 2.354 178.880 176.600 -0.124 0.000 0.989 303 E CA 1.117 57.490 56.400 -0.045 0.000 0.800 303 E CB -0.453 29.285 29.700 0.063 0.000 0.746 303 E HN 0.514 nan 8.360 nan 0.000 0.452 304 A N 1.390 124.175 122.820 -0.059 0.000 1.897 304 A HA -0.004 4.321 4.320 0.008 0.000 0.215 304 A C 2.374 179.896 177.584 -0.103 0.000 1.181 304 A CA 1.419 53.420 52.037 -0.060 0.000 0.620 304 A CB -0.506 18.495 19.000 0.001 0.000 0.821 304 A HN 0.278 nan 8.150 nan 0.000 0.443 305 A N -0.464 122.287 122.820 -0.116 0.000 1.902 305 A HA 0.003 4.328 4.320 0.008 0.000 0.217 305 A C 2.199 179.658 177.584 -0.209 0.000 1.181 305 A CA 1.764 53.723 52.037 -0.130 0.000 0.623 305 A CB -0.921 18.020 19.000 -0.098 0.000 0.818 305 A HN 0.376 nan 8.150 nan 0.000 0.443 306 V N 0.330 120.020 119.914 -0.374 0.000 2.407 306 V HA -0.258 3.867 4.120 0.008 0.000 0.248 306 V C 2.527 178.337 176.094 -0.473 0.000 1.055 306 V CA 2.338 64.348 62.300 -0.482 0.000 1.049 306 V CB -0.647 30.765 31.823 -0.686 0.000 0.662 306 V HN 0.697 nan 8.190 nan 0.000 0.455 307 K N -0.122 120.078 120.400 -0.334 0.000 2.097 307 K HA -0.191 4.134 4.320 0.008 0.000 0.206 307 K C 2.458 178.930 176.600 -0.212 0.000 1.049 307 K CA 1.740 57.868 56.287 -0.265 0.000 0.933 307 K CB -0.240 32.157 32.500 -0.172 0.000 0.717 307 K HN 0.404 nan 8.250 nan 0.000 0.442 308 S N 0.391 115.993 115.700 -0.162 0.000 2.387 308 S HA -0.019 4.456 4.470 0.008 0.000 0.226 308 S C 1.865 176.416 174.600 -0.082 0.000 1.026 308 S CA 0.775 58.915 58.200 -0.099 0.000 0.972 308 S CB -0.172 62.990 63.200 -0.064 0.000 0.814 308 S HN 0.344 nan 8.310 nan 0.000 0.477 309 I N 1.065 121.571 120.570 -0.105 0.000 2.315 309 I HA -0.136 4.039 4.170 0.008 0.000 0.248 309 I C 2.457 178.548 176.117 -0.043 0.000 1.117 309 I CA 1.034 62.337 61.300 0.006 0.000 1.404 309 I CB -0.250 37.812 38.000 0.103 0.000 1.071 309 I HN 0.253 nan 8.210 nan 0.000 0.419 310 K N 1.101 121.303 120.400 -0.330 0.000 2.057 310 K HA -0.118 4.207 4.320 0.008 0.000 0.207 310 K C 2.296 178.845 176.600 -0.084 0.000 1.049 310 K CA 1.512 57.618 56.287 -0.301 0.000 0.931 310 K CB -0.260 31.916 32.500 -0.540 0.000 0.714 310 K HN 0.287 nan 8.250 nan 0.000 0.440 311 A N 1.459 124.220 122.820 -0.098 0.000 1.933 311 A HA -0.085 4.240 4.320 0.008 0.000 0.218 311 A C 2.332 179.908 177.584 -0.014 0.000 1.175 311 A CA 1.763 53.770 52.037 -0.050 0.000 0.628 311 A CB -0.565 18.401 19.000 -0.055 0.000 0.814 311 A HN 0.332 nan 8.150 nan 0.000 0.444 312 A N 0.019 122.842 122.820 0.005 0.000 2.014 312 A HA 0.035 4.360 4.320 0.008 0.000 0.218 312 A C 2.131 179.726 177.584 0.020 0.000 1.163 312 A CA 1.790 53.845 52.037 0.029 0.000 0.652 312 A CB -0.554 18.488 19.000 0.070 0.000 0.808 312 A HN 0.981 nan 8.150 nan 0.000 0.449 313 S N -0.118 115.596 115.700 0.023 0.000 2.582 313 S HA 0.076 4.551 4.470 0.008 0.000 0.234 313 S C 1.348 175.964 174.600 0.027 0.000 0.961 313 S CA 0.589 58.762 58.200 -0.044 0.000 0.953 313 S CB -0.453 62.647 63.200 -0.167 0.000 0.800 313 S HN 0.730 nan 8.310 nan 0.000 0.471 314 S N 1.881 117.594 115.700 0.021 0.000 2.493 314 S HA -0.169 4.306 4.470 0.008 0.000 0.243 314 S C 1.833 176.423 174.600 -0.018 0.000 0.991 314 S CA 1.343 59.551 58.200 0.014 0.000 0.957 314 S CB -1.509 61.688 63.200 -0.005 0.000 0.756 314 S HN 0.786 nan 8.310 nan 0.000 0.521 315 T N -1.111 113.424 114.554 -0.030 0.000 3.051 315 T HA 0.126 4.481 4.350 0.008 0.000 0.269 315 T C 0.305 174.959 174.700 -0.076 0.000 1.127 315 T CA 0.349 62.422 62.100 -0.045 0.000 1.107 315 T CB -0.381 68.464 68.868 -0.038 0.000 0.898 315 T HN 0.612 nan 8.240 nan 0.000 0.517 316 E N 0.517 120.650 120.200 -0.112 0.000 2.256 316 E HA 0.505 4.860 4.350 0.008 0.000 0.268 316 E C -1.308 175.011 176.600 -0.468 0.000 0.877 316 E CA -1.055 55.166 56.400 -0.297 0.000 0.757 316 E CB 1.867 31.372 29.700 -0.324 0.000 1.183 316 E HN -0.027 nan 8.360 nan 0.000 0.418 317 K N 2.835 122.945 120.400 -0.483 0.000 2.227 317 K HA 0.376 4.701 4.320 0.008 0.000 0.280 317 K C -1.705 174.560 176.600 -0.559 0.000 1.041 317 K CA -0.133 55.961 56.287 -0.322 0.000 0.905 317 K CB 0.267 32.682 32.500 -0.142 0.000 1.068 317 K HN 0.280 nan 8.250 nan 0.000 0.470 318 F N 5.716 125.744 119.950 0.130 0.000 2.508 318 F HA 0.439 4.971 4.527 0.008 0.000 0.325 318 F C -1.650 174.224 175.800 0.123 0.000 1.090 318 F CA -2.146 55.834 58.000 -0.034 0.000 0.945 318 F CB 1.508 40.285 39.000 -0.372 0.000 1.156 318 F HN 0.525 nan 8.300 nan 0.000 0.463 319 P HA -0.009 nan 4.420 nan 0.000 0.269 319 P C -0.129 177.356 177.300 0.308 0.000 1.209 319 P CA -0.048 63.173 63.100 0.202 0.000 0.776 319 P CB 1.166 32.933 31.700 0.112 0.000 0.876 320 D N 2.449 123.024 120.400 0.291 0.000 2.190 320 D HA -0.131 4.513 4.640 0.008 0.000 0.200 320 D C 2.180 178.649 176.300 0.282 0.000 0.992 320 D CA 1.892 56.091 54.000 0.332 0.000 0.854 320 D CB -0.857 40.077 40.800 0.224 0.000 0.936 320 D HN 0.654 nan 8.370 nan 0.000 0.462 321 G N 0.065 108.989 108.800 0.206 0.000 2.432 321 G HA2 -0.275 3.690 3.960 0.008 0.000 0.219 321 G HA3 -0.275 3.690 3.960 0.008 0.000 0.219 321 G C 1.426 176.429 174.900 0.171 0.000 1.135 321 G CA 0.308 45.509 45.100 0.167 0.000 0.767 321 G HN 0.259 nan 8.290 nan 0.000 0.550 322 F N 0.429 120.374 119.950 -0.008 0.000 2.084 322 F HA 0.014 4.546 4.527 0.008 0.000 0.296 322 F C 2.249 177.972 175.800 -0.127 0.000 1.111 322 F CA 1.108 59.014 58.000 -0.156 0.000 1.224 322 F CB -0.392 38.366 39.000 -0.403 0.000 0.991 322 F HN 0.225 nan 8.300 nan 0.000 0.471 323 W N 0.519 121.788 121.300 -0.051 0.000 2.525 323 W HA -0.024 4.641 4.660 0.008 0.000 0.259 323 W C 1.772 178.379 176.519 0.148 0.000 1.253 323 W CA 0.367 57.594 57.345 -0.196 0.000 1.262 323 W CB -0.480 28.928 29.460 -0.086 0.000 1.122 323 W HN -0.004 nan 8.180 nan 0.000 0.607 324 L N 0.469 121.879 121.223 0.312 0.000 2.599 324 L HA 0.236 4.581 4.340 0.008 0.000 0.230 324 L C 1.915 178.900 176.870 0.192 0.000 1.141 324 L CA 0.645 55.649 54.840 0.273 0.000 0.877 324 L CB -0.972 41.202 42.059 0.192 0.000 1.009 324 L HN 0.252 nan 8.230 nan 0.000 0.447 325 G N 0.370 109.270 108.800 0.166 0.000 2.166 325 G HA2 -0.308 3.657 3.960 0.008 0.000 0.260 325 G HA3 -0.308 3.657 3.960 0.008 0.000 0.260 325 G C 0.739 175.679 174.900 0.066 0.000 0.986 325 G CA 0.772 45.931 45.100 0.098 0.000 0.683 325 G HN 0.530 nan 8.290 nan 0.000 0.527 326 E N -0.549 119.698 120.200 0.077 0.000 2.201 326 E HA 0.077 4.432 4.350 0.008 0.000 0.193 326 E C 1.361 178.009 176.600 0.080 0.000 0.957 326 E CA 0.813 57.257 56.400 0.073 0.000 0.858 326 E CB 0.110 29.855 29.700 0.076 0.000 0.816 326 E HN 0.845 nan 8.360 nan 0.000 0.475 327 Q N 1.434 121.297 119.800 0.105 0.000 2.306 327 Q HA 0.457 4.802 4.340 0.008 0.000 0.265 327 Q C -0.492 175.609 176.000 0.168 0.000 1.022 327 Q CA -1.144 54.727 55.803 0.113 0.000 0.853 327 Q CB 1.563 30.361 28.738 0.101 0.000 1.327 327 Q HN -0.045 nan 8.270 nan 0.000 0.449 328 L N 0.396 121.689 121.223 0.117 0.000 2.439 328 L HA 0.705 5.050 4.340 0.008 0.000 0.261 328 L C -0.194 176.703 176.870 0.045 0.000 1.153 328 L CA -0.697 54.218 54.840 0.124 0.000 0.808 328 L CB 0.803 42.898 42.059 0.061 0.000 1.126 328 L HN 0.553 nan 8.230 nan 0.000 0.460 329 V N -1.654 118.243 119.914 -0.028 0.000 2.680 329 V HA 0.837 4.962 4.120 0.008 0.000 0.309 329 V C -0.379 175.503 176.094 -0.352 0.000 1.052 329 V CA -0.577 61.529 62.300 -0.324 0.000 0.908 329 V CB 1.091 32.503 31.823 -0.685 0.000 1.001 329 V HN 1.060 nan 8.190 nan 0.000 0.431 330 c N 3.792 122.100 118.600 -0.487 0.000 2.634 330 c HA 0.789 5.364 4.570 0.008 0.000 0.313 330 c C -0.762 173.069 174.090 -0.433 0.000 1.198 330 c CA -0.466 55.682 56.329 -0.301 0.000 1.605 330 c CB 1.570 43.993 42.510 -0.144 0.000 2.196 330 c HN 0.988 nan 8.230 nan 0.000 0.486 331 W N 1.036 122.356 121.300 0.033 0.000 2.864 331 W HA 0.423 5.087 4.660 0.008 0.000 0.343 331 W C -0.148 176.379 176.519 0.012 0.000 1.109 331 W CA -0.464 56.893 57.345 0.019 0.000 1.192 331 W CB 1.198 30.666 29.460 0.013 0.000 1.426 331 W HN 0.713 nan 8.180 nan 0.000 0.529 332 Q N 1.655 121.599 119.800 0.241 0.000 2.304 332 Q HA 0.261 4.606 4.340 0.008 0.000 0.301 332 Q C 0.454 176.535 176.000 0.135 0.000 1.063 332 Q CA 0.143 56.027 55.803 0.136 0.000 0.947 332 Q CB 0.841 29.640 28.738 0.101 0.000 1.201 332 Q HN 0.475 nan 8.270 nan 0.000 0.389 333 A N 3.448 126.323 122.820 0.092 0.000 2.600 333 A HA 0.197 4.522 4.320 0.008 0.000 0.253 333 A C 1.284 178.915 177.584 0.078 0.000 0.997 333 A CA 0.959 53.043 52.037 0.078 0.000 0.820 333 A CB -1.065 17.961 19.000 0.043 0.000 0.888 333 A HN 1.462 nan 8.150 nan 0.000 0.508 334 G N 1.804 110.661 108.800 0.095 0.000 2.184 334 G HA2 -0.280 3.685 3.960 0.008 0.000 0.264 334 G HA3 -0.280 3.685 3.960 0.008 0.000 0.264 334 G C 0.916 175.854 174.900 0.065 0.000 0.975 334 G CA 1.334 46.487 45.100 0.089 0.000 0.642 334 G HN 2.237 nan 8.290 nan 0.000 0.536 335 T N -1.446 113.135 114.554 0.044 0.000 3.105 335 T HA 0.391 4.746 4.350 0.008 0.000 0.253 335 T C 0.939 175.489 174.700 -0.250 0.000 1.047 335 T CA 0.913 62.996 62.100 -0.028 0.000 0.944 335 T CB 0.158 69.048 68.868 0.036 0.000 1.016 335 T HN 0.396 nan 8.240 nan 0.000 0.544 336 T N 6.006 120.342 114.554 -0.363 0.000 2.822 336 T HA 0.125 4.480 4.350 0.008 0.000 0.288 336 T C -2.003 172.048 174.700 -1.082 0.000 0.991 336 T CA -0.476 60.995 62.100 -1.048 0.000 1.176 336 T CB 0.614 68.756 68.868 -1.210 0.000 0.951 336 T HN 0.283 nan 8.240 nan 0.000 0.526 337 P HA 0.107 nan 4.420 nan 0.000 0.220 337 P C 0.292 177.422 177.300 -0.283 0.000 1.806 337 P CA -0.402 62.380 63.100 -0.530 0.000 0.976 337 P CB -0.299 31.169 31.700 -0.387 0.000 1.952 338 W N 2.281 123.505 121.300 -0.127 0.000 2.308 338 W HA -0.284 4.381 4.660 0.008 0.000 0.301 338 W C 2.110 178.685 176.519 0.093 0.000 1.220 338 W CA 1.607 58.937 57.345 -0.025 0.000 1.240 338 W CB -1.501 27.927 29.460 -0.053 0.000 1.142 338 W HN 0.309 nan 8.180 nan 0.000 0.521 339 N N 1.511 120.367 118.700 0.261 0.000 2.443 339 N HA -0.183 4.562 4.740 0.008 0.000 0.184 339 N C 1.437 177.019 175.510 0.119 0.000 1.037 339 N CA 1.861 55.012 53.050 0.168 0.000 0.896 339 N CB -1.001 37.525 38.487 0.066 0.000 0.959 339 N HN 0.430 nan 8.380 nan 0.000 0.442 340 I N -3.997 116.621 120.570 0.080 0.000 3.059 340 I HA 0.223 4.398 4.170 0.008 0.000 0.270 340 I C -0.393 175.696 176.117 -0.046 0.000 1.238 340 I CA -0.147 61.136 61.300 -0.027 0.000 1.478 340 I CB -0.233 37.690 38.000 -0.129 0.000 1.097 340 I HN -0.163 nan 8.210 nan 0.000 0.455 341 F N 4.135 124.182 119.950 0.162 0.000 2.396 341 F HA 0.488 5.021 4.527 0.008 0.000 0.343 341 F C -1.907 174.049 175.800 0.259 0.000 1.104 341 F CA -2.540 55.613 58.000 0.254 0.000 1.161 341 F CB 0.419 39.581 39.000 0.271 0.000 1.146 341 F HN -0.103 nan 8.300 nan 0.000 0.522 342 P HA 0.191 nan 4.420 nan 0.000 0.276 342 P C -0.788 176.753 177.300 0.401 0.000 1.244 342 P CA -0.273 63.032 63.100 0.341 0.000 0.801 342 P CB 1.755 33.603 31.700 0.245 0.000 1.006 343 V N 0.471 120.545 119.914 0.267 0.000 2.953 343 V HA 0.484 4.609 4.120 0.008 0.000 0.304 343 V C 0.111 176.324 176.094 0.199 0.000 1.073 343 V CA -0.550 61.899 62.300 0.249 0.000 1.064 343 V CB 0.383 32.299 31.823 0.154 0.000 1.047 343 V HN 0.321 nan 8.190 nan 0.000 0.478 344 I N 2.693 123.372 120.570 0.181 0.000 2.436 344 I HA 0.453 4.628 4.170 0.008 0.000 0.289 344 I C -0.123 176.008 176.117 0.024 0.000 1.010 344 I CA -0.161 61.183 61.300 0.074 0.000 1.098 344 I CB 1.982 40.000 38.000 0.029 0.000 1.266 344 I HN 0.698 nan 8.210 nan 0.000 0.434 345 S N 7.108 122.791 115.700 -0.029 0.000 2.449 345 S HA 0.634 5.109 4.470 0.008 0.000 0.310 345 S C -0.440 174.076 174.600 -0.141 0.000 1.096 345 S CA -0.610 57.525 58.200 -0.109 0.000 1.095 345 S CB 1.321 64.441 63.200 -0.134 0.000 1.007 345 S HN 0.356 nan 8.310 nan 0.000 0.474 346 L N 3.767 124.840 121.223 -0.250 0.000 2.305 346 L HA 0.489 4.834 4.340 0.008 0.000 0.284 346 L C -1.294 175.352 176.870 -0.375 0.000 1.013 346 L CA -0.802 53.876 54.840 -0.270 0.000 0.819 346 L CB 0.687 42.561 42.059 -0.309 0.000 1.227 346 L HN 0.601 nan 8.230 nan 0.000 0.417 347 Y N 3.928 123.982 120.300 -0.410 0.000 2.313 347 Y HA 0.506 5.061 4.550 0.008 0.000 0.332 347 Y C 0.116 175.737 175.900 -0.465 0.000 1.071 347 Y CA -0.417 57.413 58.100 -0.450 0.000 1.169 347 Y CB 1.069 39.312 38.460 -0.360 0.000 1.192 347 Y HN 0.359 nan 8.280 nan 0.000 0.487 348 L N 4.123 124.996 121.223 -0.584 0.000 2.342 348 L HA 0.481 4.826 4.340 0.008 0.000 0.271 348 L C 0.042 176.709 176.870 -0.340 0.000 1.008 348 L CA -1.101 53.414 54.840 -0.542 0.000 0.818 348 L CB 1.814 43.369 42.059 -0.840 0.000 1.296 348 L HN 0.616 nan 8.230 nan 0.000 0.427 349 M N 1.631 121.183 119.600 -0.080 0.000 2.260 349 M HA 0.163 4.648 4.480 0.008 0.000 0.348 349 M C 0.466 176.892 176.300 0.210 0.000 1.342 349 M CA 0.411 55.752 55.300 0.069 0.000 1.040 349 M CB 0.568 33.223 32.600 0.092 0.000 1.810 349 M HN 0.727 nan 8.290 nan 0.000 0.453 350 G N 3.413 112.388 108.800 0.292 0.000 2.535 350 G HA2 0.253 4.218 3.960 0.008 0.000 0.303 350 G HA3 0.253 4.218 3.960 0.008 0.000 0.303 350 G C -0.067 175.008 174.900 0.292 0.000 1.237 350 G CA -0.477 44.889 45.100 0.443 0.000 0.986 350 G HN 0.896 nan 8.290 nan 0.000 0.494 351 E N -1.478 118.877 120.200 0.259 0.000 2.435 351 E HA 0.049 4.404 4.350 0.008 0.000 0.195 351 E C 0.259 176.930 176.600 0.119 0.000 1.029 351 E CA 0.048 56.542 56.400 0.158 0.000 0.865 351 E CB 0.501 30.262 29.700 0.101 0.000 0.833 351 E HN 0.077 nan 8.360 nan 0.000 0.510 352 V N 2.120 122.118 119.914 0.140 0.000 2.439 352 V HA 0.072 4.196 4.120 0.008 0.000 0.282 352 V C 0.423 176.582 176.094 0.109 0.000 1.039 352 V CA -0.608 61.757 62.300 0.108 0.000 0.913 352 V CB 1.560 33.447 31.823 0.107 0.000 0.983 352 V HN 0.060 nan 8.190 nan 0.000 0.460 353 T N 5.591 120.194 114.554 0.081 0.000 2.867 353 T HA -0.043 4.311 4.350 0.008 0.000 0.290 353 T C 1.005 175.754 174.700 0.081 0.000 1.025 353 T CA 0.620 62.764 62.100 0.073 0.000 1.146 353 T CB -0.317 68.583 68.868 0.053 0.000 1.024 353 T HN 0.879 nan 8.240 nan 0.000 0.519 354 N N 0.771 119.519 118.700 0.080 0.000 2.741 354 N HA -0.175 4.570 4.740 0.008 0.000 0.251 354 N C -0.116 175.459 175.510 0.108 0.000 1.112 354 N CA 1.010 54.109 53.050 0.081 0.000 0.750 354 N CB -0.746 37.779 38.487 0.064 0.000 1.119 354 N HN 0.849 nan 8.380 nan 0.000 0.561 355 Q N 0.513 120.396 119.800 0.138 0.000 2.353 355 Q HA 0.573 4.918 4.340 0.008 0.000 0.268 355 Q C -0.616 175.522 176.000 0.230 0.000 1.045 355 Q CA -0.509 55.404 55.803 0.184 0.000 0.811 355 Q CB 1.557 30.414 28.738 0.198 0.000 1.305 355 Q HN 0.291 nan 8.270 nan 0.000 0.447 356 S N 2.353 118.211 115.700 0.264 0.000 2.704 356 S HA 0.876 5.351 4.470 0.008 0.000 0.296 356 S C -0.802 174.005 174.600 0.345 0.000 1.138 356 S CA -0.715 57.645 58.200 0.266 0.000 0.875 356 S CB 1.173 64.490 63.200 0.196 0.000 1.151 356 S HN 0.599 nan 8.310 nan 0.000 0.500 357 F N -1.368 118.624 119.950 0.070 0.000 2.664 357 F HA 0.884 5.416 4.527 0.008 0.000 0.317 357 F C -0.698 174.933 175.800 -0.282 0.000 1.108 357 F CA -1.359 56.532 58.000 -0.182 0.000 0.957 357 F CB 1.385 40.042 39.000 -0.573 0.000 1.365 357 F HN 0.935 nan 8.300 nan 0.000 0.475 358 R N 1.863 122.134 120.500 -0.381 0.000 2.750 358 R HA 0.841 5.186 4.340 0.008 0.000 0.281 358 R C -1.521 174.505 176.300 -0.458 0.000 0.972 358 R CA -0.960 54.676 56.100 -0.772 0.000 0.912 358 R CB 2.521 31.994 30.300 -1.379 0.000 1.187 358 R HN 0.994 nan 8.270 nan 0.000 0.464 359 I N -0.847 119.407 120.570 -0.528 0.000 2.474 359 I HA 0.541 4.716 4.170 0.008 0.000 0.294 359 I C -1.100 174.893 176.117 -0.206 0.000 1.005 359 I CA -0.722 60.325 61.300 -0.422 0.000 1.113 359 I CB 2.582 40.029 38.000 -0.922 0.000 1.289 359 I HN 0.524 nan 8.210 nan 0.000 0.436 360 T N 7.512 122.094 114.554 0.047 0.000 2.809 360 T HA 0.601 4.956 4.350 0.008 0.000 0.284 360 T C -0.117 174.703 174.700 0.200 0.000 0.992 360 T CA -0.442 61.703 62.100 0.075 0.000 0.957 360 T CB 1.316 70.195 68.868 0.018 0.000 0.942 360 T HN 0.640 nan 8.240 nan 0.000 0.439 361 I N 1.037 121.716 120.570 0.182 0.000 2.648 361 I HA 0.710 4.885 4.170 0.008 0.000 0.304 361 I C -0.899 175.315 176.117 0.162 0.000 1.009 361 I CA -1.312 60.086 61.300 0.163 0.000 1.114 361 I CB 1.299 39.432 38.000 0.223 0.000 1.293 361 I HN 0.407 nan 8.210 nan 0.000 0.449 362 L N 3.951 125.218 121.223 0.073 0.000 2.358 362 L HA 0.504 4.849 4.340 0.008 0.000 0.268 362 L C -1.454 175.306 176.870 -0.184 0.000 1.032 362 L CA -1.729 53.121 54.840 0.018 0.000 0.805 362 L CB 1.472 43.496 42.059 -0.058 0.000 1.253 362 L HN 0.471 nan 8.230 nan 0.000 0.452 363 P HA -0.150 nan 4.420 nan 0.000 0.225 363 P C 0.678 177.669 177.300 -0.515 0.000 1.148 363 P CA 1.019 63.527 63.100 -0.986 0.000 0.779 363 P CB 0.349 31.768 31.700 -0.469 0.000 0.780 364 Q N -0.304 119.205 119.800 -0.484 0.000 2.364 364 Q HA -0.132 4.213 4.340 0.008 0.000 0.207 364 Q C 2.052 177.911 176.000 -0.235 0.000 0.970 364 Q CA 1.420 56.880 55.803 -0.571 0.000 0.888 364 Q CB -0.552 27.730 28.738 -0.761 0.000 0.951 364 Q HN 0.339 nan 8.270 nan 0.000 0.469 365 Q N -1.675 118.019 119.800 -0.176 0.000 2.226 365 Q HA 0.002 4.347 4.340 0.008 0.000 0.199 365 Q C 1.323 177.344 176.000 0.035 0.000 0.945 365 Q CA 0.939 56.719 55.803 -0.038 0.000 0.861 365 Q CB -0.178 28.570 28.738 0.015 0.000 0.953 365 Q HN 0.690 nan 8.270 nan 0.000 0.490 366 Y N -1.126 119.193 120.300 0.031 0.000 2.546 366 Y HA 0.372 4.927 4.550 0.008 0.000 0.287 366 Y C -0.131 175.773 175.900 0.007 0.000 1.158 366 Y CA -0.257 57.842 58.100 -0.002 0.000 1.307 366 Y CB -0.146 38.304 38.460 -0.018 0.000 1.036 366 Y HN -0.163 nan 8.280 nan 0.000 0.532 367 L N 3.011 124.226 121.223 -0.013 0.000 2.280 367 L HA 0.450 4.795 4.340 0.008 0.000 0.287 367 L C 0.005 177.021 176.870 0.242 0.000 1.023 367 L CA -0.703 54.199 54.840 0.104 0.000 0.819 367 L CB 1.483 43.464 42.059 -0.130 0.000 1.212 367 L HN 0.090 nan 8.230 nan 0.000 0.420 368 R N 5.023 125.686 120.500 0.273 0.000 2.221 368 R HA 0.382 4.727 4.340 0.008 0.000 0.327 368 R C -2.483 173.993 176.300 0.294 0.000 1.033 368 R CA -1.586 54.660 56.100 0.243 0.000 0.887 368 R CB 1.224 31.607 30.300 0.139 0.000 1.057 368 R HN 0.235 nan 8.270 nan 0.000 0.455 369 P HA -0.072 nan 4.420 nan 0.000 0.264 369 P C -1.207 176.087 177.300 -0.011 0.000 1.193 369 P CA 0.052 63.179 63.100 0.044 0.000 0.763 369 P CB 0.858 32.605 31.700 0.078 0.000 0.810 370 V N 0.391 120.252 119.914 -0.088 0.000 3.049 370 V HA 0.601 4.726 4.120 0.008 0.000 0.309 370 V C -0.478 175.578 176.094 -0.062 0.000 1.148 370 V CA -1.392 60.884 62.300 -0.040 0.000 0.990 370 V CB 2.184 34.006 31.823 -0.001 0.000 1.039 370 V HN 0.201 nan 8.190 nan 0.000 0.430 371 E N 2.101 122.281 120.200 -0.032 0.000 2.344 371 E HA 0.243 4.597 4.350 0.008 0.000 0.270 371 E C -0.336 176.247 176.600 -0.029 0.000 1.021 371 E CA 0.168 56.552 56.400 -0.027 0.000 0.887 371 E CB 0.922 30.614 29.700 -0.014 0.000 0.997 371 E HN 0.907 nan 8.360 nan 0.000 0.429 372 D N 2.882 123.262 120.400 -0.033 0.000 2.455 372 D HA -0.057 4.588 4.640 0.008 0.000 0.241 372 D C 0.652 176.940 176.300 -0.020 0.000 1.138 372 D CA -0.066 53.916 54.000 -0.030 0.000 0.877 372 D CB 1.009 41.790 40.800 -0.031 0.000 1.187 372 D HN 0.292 nan 8.370 nan 0.000 0.451 373 V N 3.176 123.079 119.914 -0.017 0.000 3.244 373 V HA -0.152 3.973 4.120 0.008 0.000 0.273 373 V C 1.658 177.745 176.094 -0.013 0.000 1.180 373 V CA 1.978 64.271 62.300 -0.012 0.000 1.182 373 V CB -1.067 30.751 31.823 -0.009 0.000 0.796 373 V HN 0.680 nan 8.190 nan 0.000 0.543 374 A N -0.838 121.973 122.820 -0.015 0.000 2.508 374 A HA 0.319 4.644 4.320 0.008 0.000 0.250 374 A C 1.476 179.052 177.584 -0.012 0.000 1.208 374 A CA 0.873 52.902 52.037 -0.013 0.000 0.960 374 A CB 0.013 19.005 19.000 -0.014 0.000 1.099 374 A HN 0.864 nan 8.150 nan 0.000 0.542 375 T N -1.622 112.924 114.554 -0.013 0.000 6.478 375 T HA -0.309 4.046 4.350 0.008 0.000 0.314 375 T C 0.958 175.652 174.700 -0.010 0.000 1.477 375 T CA 1.399 63.492 62.100 -0.012 0.000 2.503 375 T CB -2.998 65.864 68.868 -0.010 0.000 2.322 375 T HN 1.803 nan 8.240 nan 0.000 1.095 376 S N 1.089 116.783 115.700 -0.011 0.000 2.850 376 S HA 0.086 4.561 4.470 0.008 0.000 0.252 376 S C 1.109 175.705 174.600 -0.006 0.000 1.410 376 S CA 0.379 58.574 58.200 -0.009 0.000 1.006 376 S CB 0.125 63.320 63.200 -0.009 0.000 0.912 376 S HN 0.685 nan 8.310 nan 0.000 0.533 377 Q N 0.232 120.032 119.800 -0.001 0.000 2.247 377 Q HA 0.235 4.580 4.340 0.008 0.000 0.204 377 Q C -0.800 175.208 176.000 0.014 0.000 0.872 377 Q CA -0.269 55.535 55.803 0.003 0.000 0.951 377 Q CB 0.118 28.858 28.738 0.002 0.000 1.099 377 Q HN 0.560 nan 8.270 nan 0.000 0.501 378 D N 1.510 121.919 120.400 0.014 0.000 2.357 378 D HA 0.065 4.710 4.640 0.008 0.000 0.242 378 D C -0.443 175.874 176.300 0.030 0.000 1.153 378 D CA 0.275 54.296 54.000 0.035 0.000 0.918 378 D CB 0.703 41.516 40.800 0.021 0.000 1.181 378 D HN -0.076 nan 8.370 nan 0.000 0.435 379 D N 0.626 121.075 120.400 0.083 0.000 2.317 379 D HA 0.257 4.902 4.640 0.008 0.000 0.234 379 D C -0.424 175.864 176.300 -0.020 0.000 1.112 379 D CA -0.165 53.856 54.000 0.036 0.000 0.840 379 D CB 0.629 41.542 40.800 0.187 0.000 1.078 379 D HN 0.171 nan 8.370 nan 0.000 0.486 380 c N 2.644 121.056 118.600 -0.313 0.000 2.614 380 c HA 0.700 5.275 4.570 0.008 0.000 0.320 380 c C -0.706 173.035 174.090 -0.582 0.000 1.200 380 c CA -0.753 55.420 56.329 -0.260 0.000 1.700 380 c CB 0.348 42.784 42.510 -0.124 0.000 2.275 380 c HN 0.556 nan 8.230 nan 0.000 0.492 381 Y N -0.254 120.122 120.300 0.127 0.000 2.597 381 Y HA 0.546 5.101 4.550 0.008 0.000 0.340 381 Y C -0.149 175.869 175.900 0.197 0.000 1.097 381 Y CA -0.996 57.203 58.100 0.166 0.000 1.037 381 Y CB 1.274 39.857 38.460 0.205 0.000 1.305 381 Y HN 0.454 nan 8.280 nan 0.000 0.463 382 K N 1.043 121.649 120.400 0.345 0.000 2.259 382 K HA 0.418 4.743 4.320 0.008 0.000 0.249 382 K C -1.512 175.222 176.600 0.223 0.000 0.942 382 K CA -0.953 55.491 56.287 0.262 0.000 0.816 382 K CB 1.966 34.551 32.500 0.142 0.000 1.155 382 K HN 0.518 nan 8.250 nan 0.000 0.428 383 F N 2.058 121.866 119.950 -0.236 0.000 2.494 383 F HA 0.162 4.694 4.527 0.009 0.000 0.369 383 F C 0.432 176.189 175.800 -0.073 0.000 1.098 383 F CA -0.571 57.223 58.000 -0.345 0.000 1.154 383 F CB 0.398 38.782 39.000 -1.026 0.000 1.103 383 F HN 0.622 nan 8.300 nan 0.000 0.549 384 A N 8.133 130.809 122.820 -0.241 0.000 2.734 384 A HA 0.410 4.735 4.320 0.008 0.000 0.279 384 A C 0.011 177.410 177.584 -0.308 0.000 1.386 384 A CA -0.206 51.720 52.037 -0.184 0.000 0.987 384 A CB -1.193 17.795 19.000 -0.020 0.000 1.041 384 A HN 0.632 nan 8.150 nan 0.000 0.569 385 I N 0.068 120.261 120.570 -0.628 0.000 2.466 385 I HA 0.371 4.546 4.170 0.008 0.000 0.289 385 I C -0.462 175.623 176.117 -0.054 0.000 1.026 385 I CA -0.219 60.844 61.300 -0.395 0.000 1.078 385 I CB 2.315 39.955 38.000 -0.599 0.000 1.249 385 I HN 0.084 nan 8.210 nan 0.000 0.429 386 S N 4.257 119.944 115.700 -0.022 0.000 2.599 386 S HA 0.424 4.899 4.470 0.008 0.000 0.287 386 S C -0.878 173.419 174.600 -0.504 0.000 1.105 386 S CA -0.849 57.212 58.200 -0.232 0.000 0.899 386 S CB 2.135 65.238 63.200 -0.161 0.000 1.100 386 S HN 0.647 nan 8.310 nan 0.000 0.482 387 Q N 0.264 119.482 119.800 -0.970 0.000 2.306 387 Q HA 0.716 5.061 4.340 0.008 0.000 0.241 387 Q C -0.416 175.415 176.000 -0.283 0.000 0.948 387 Q CA -0.501 54.894 55.803 -0.680 0.000 0.886 387 Q CB 1.060 29.388 28.738 -0.684 0.000 1.227 387 Q HN 0.404 nan 8.270 nan 0.000 0.457 388 S N 0.077 115.685 115.700 -0.153 0.000 2.568 388 S HA 0.435 4.910 4.470 0.008 0.000 0.293 388 S C -0.171 174.376 174.600 -0.088 0.000 1.089 388 S CA -0.214 57.922 58.200 -0.107 0.000 0.945 388 S CB 1.667 64.812 63.200 -0.091 0.000 1.077 388 S HN 0.758 nan 8.310 nan 0.000 0.485 389 S N 0.559 116.201 115.700 -0.096 0.000 2.603 389 S HA 0.144 4.619 4.470 0.008 0.000 0.232 389 S C 0.675 175.179 174.600 -0.159 0.000 1.016 389 S CA 0.385 58.525 58.200 -0.100 0.000 0.976 389 S CB -0.043 63.120 63.200 -0.062 0.000 0.921 389 S HN 0.868 nan 8.310 nan 0.000 0.516 390 T N -1.753 112.702 114.554 -0.165 0.000 3.288 390 T HA 0.625 4.980 4.350 0.008 0.000 0.293 390 T C 0.845 175.406 174.700 -0.232 0.000 1.008 390 T CA 0.106 62.089 62.100 -0.196 0.000 0.929 390 T CB 0.083 68.861 68.868 -0.150 0.000 1.152 390 T HN 1.317 nan 8.240 nan 0.000 0.517 391 G N 1.070 109.733 108.800 -0.229 0.000 2.631 391 G HA2 -0.013 3.952 3.960 0.008 0.000 0.504 391 G HA3 -0.013 3.952 3.960 0.008 0.000 0.504 391 G C -0.499 174.336 174.900 -0.109 0.000 1.306 391 G CA -0.655 44.336 45.100 -0.183 0.000 0.897 391 G HN 0.472 nan 8.290 nan 0.000 0.520 392 T N 0.125 114.642 114.554 -0.062 0.000 2.884 392 T HA 0.491 4.846 4.350 0.008 0.000 0.298 392 T C 0.343 175.011 174.700 -0.053 0.000 0.998 392 T CA 0.130 62.213 62.100 -0.030 0.000 1.124 392 T CB 1.329 70.201 68.868 0.006 0.000 0.931 392 T HN 1.132 nan 8.240 nan 0.000 0.531 393 V N 5.191 125.083 119.914 -0.037 0.000 2.376 393 V HA 0.315 4.440 4.120 0.008 0.000 0.287 393 V C 0.003 176.105 176.094 0.013 0.000 1.015 393 V CA -0.706 61.579 62.300 -0.026 0.000 0.834 393 V CB 1.370 33.171 31.823 -0.036 0.000 1.001 393 V HN 0.901 nan 8.190 nan 0.000 0.428 394 M N 4.616 124.242 119.600 0.043 0.000 2.497 394 M HA 0.371 4.856 4.480 0.008 0.000 0.336 394 M C 0.988 177.349 176.300 0.101 0.000 1.378 394 M CA 0.112 55.456 55.300 0.073 0.000 1.375 394 M CB 0.533 33.191 32.600 0.095 0.000 1.337 394 M HN 0.780 nan 8.290 nan 0.000 0.461 395 G N 1.110 109.960 108.800 0.083 0.000 2.535 395 G HA2 0.448 4.413 3.960 0.008 0.000 0.282 395 G HA3 0.448 4.413 3.960 0.008 0.000 0.282 395 G C 0.883 175.854 174.900 0.118 0.000 1.350 395 G CA -0.039 45.116 45.100 0.091 0.000 1.039 395 G HN 0.740 nan 8.290 nan 0.000 0.509 396 A N -1.076 121.817 122.820 0.122 0.000 1.940 396 A HA -0.062 4.263 4.320 0.008 0.000 0.219 396 A C 2.579 180.249 177.584 0.143 0.000 1.176 396 A CA 2.965 55.091 52.037 0.149 0.000 0.631 396 A CB -0.950 18.180 19.000 0.216 0.000 0.814 396 A HN 1.354 nan 8.150 nan 0.000 0.446 397 V N -2.247 117.743 119.914 0.125 0.000 2.626 397 V HA -0.161 3.964 4.120 0.008 0.000 0.252 397 V C 2.029 178.196 176.094 0.122 0.000 1.067 397 V CA 1.637 64.006 62.300 0.114 0.000 1.081 397 V CB -0.839 31.042 31.823 0.098 0.000 0.686 397 V HN 0.418 nan 8.190 nan 0.000 0.468 398 I N -0.102 120.557 120.570 0.148 0.000 2.400 398 I HA -0.029 4.146 4.170 0.008 0.000 0.248 398 I C 2.643 178.937 176.117 0.294 0.000 1.109 398 I CA 1.621 63.050 61.300 0.215 0.000 1.425 398 I CB -0.952 37.167 38.000 0.198 0.000 1.094 398 I HN 0.321 nan 8.210 nan 0.000 0.425 399 M N 0.284 120.026 119.600 0.235 0.000 2.279 399 M HA -0.177 4.308 4.480 0.008 0.000 0.264 399 M C 1.822 178.205 176.300 0.137 0.000 1.062 399 M CA 1.403 56.845 55.300 0.236 0.000 1.099 399 M CB -0.503 32.187 32.600 0.151 0.000 1.394 399 M HN 0.216 nan 8.290 nan 0.000 0.426 400 E N 0.084 120.324 120.200 0.065 0.000 2.333 400 E HA -0.110 4.245 4.350 0.008 0.000 0.198 400 E C 1.945 178.499 176.600 -0.077 0.000 1.007 400 E CA 0.828 57.223 56.400 -0.009 0.000 0.845 400 E CB -0.195 29.514 29.700 0.016 0.000 0.766 400 E HN 0.631 nan 8.360 nan 0.000 0.507 401 G N -0.175 108.497 108.800 -0.213 0.000 2.939 401 G HA2 0.098 4.063 3.960 0.008 0.000 0.210 401 G HA3 0.098 4.063 3.960 0.008 0.000 0.210 401 G C 0.110 174.380 174.900 -1.049 0.000 1.160 401 G CA -0.072 44.619 45.100 -0.681 0.000 0.770 401 G HN -0.004 nan 8.290 nan 0.000 0.543 402 F N -2.253 117.738 119.950 0.070 0.000 2.626 402 F HA 0.461 4.993 4.527 0.008 0.000 0.311 402 F C -1.003 174.865 175.800 0.113 0.000 1.088 402 F CA -1.727 56.330 58.000 0.096 0.000 0.949 402 F CB 1.503 40.608 39.000 0.175 0.000 1.322 402 F HN -0.101 nan 8.300 nan 0.000 0.461 403 Y N 2.314 122.695 120.300 0.135 0.000 2.350 403 Y HA 0.649 5.204 4.550 0.008 0.000 0.340 403 Y C -0.982 174.817 175.900 -0.169 0.000 1.006 403 Y CA -1.438 56.653 58.100 -0.015 0.000 1.166 403 Y CB 0.789 39.243 38.460 -0.010 0.000 1.168 403 Y HN 0.298 nan 8.280 nan 0.000 0.502 404 V N 7.419 127.074 119.914 -0.430 0.000 2.384 404 V HA 0.360 4.484 4.120 0.008 0.000 0.287 404 V C -0.645 174.896 176.094 -0.923 0.000 1.020 404 V CA -1.042 60.781 62.300 -0.794 0.000 0.850 404 V CB 1.354 32.759 31.823 -0.695 0.000 0.987 404 V HN 0.552 nan 8.190 nan 0.000 0.436 405 V N 5.596 124.889 119.914 -1.034 0.000 2.350 405 V HA 0.408 4.533 4.120 0.008 0.000 0.276 405 V C -0.391 175.201 176.094 -0.837 0.000 1.028 405 V CA -0.271 61.545 62.300 -0.806 0.000 0.860 405 V CB 0.919 32.381 31.823 -0.602 0.000 0.990 405 V HN 0.709 nan 8.190 nan 0.000 0.453 406 F N 3.015 122.447 119.950 -0.863 0.000 2.406 406 F HA 0.287 4.820 4.527 0.009 0.000 0.358 406 F C 0.735 176.169 175.800 -0.611 0.000 1.161 406 F CA -0.422 57.015 58.000 -0.939 0.000 1.185 406 F CB 0.526 38.438 39.000 -1.813 0.000 1.421 406 F HN 0.426 nan 8.300 nan 0.000 0.576 407 D N 3.322 123.600 120.400 -0.202 0.000 2.522 407 D HA 0.131 4.776 4.640 0.008 0.000 0.218 407 D C 1.380 177.701 176.300 0.035 0.000 1.149 407 D CA 0.010 53.965 54.000 -0.075 0.000 0.981 407 D CB 0.299 41.063 40.800 -0.059 0.000 1.041 407 D HN 0.441 nan 8.370 nan 0.000 0.518 408 R N 1.737 122.292 120.500 0.093 0.000 2.081 408 R HA -0.126 4.219 4.340 0.008 0.000 0.235 408 R C 2.038 178.447 176.300 0.182 0.000 1.131 408 R CA 1.482 57.725 56.100 0.239 0.000 0.960 408 R CB -0.080 30.390 30.300 0.283 0.000 0.856 408 R HN 0.386 nan 8.270 nan 0.000 0.436 409 A N 1.182 124.077 122.820 0.125 0.000 1.940 409 A HA -0.155 4.170 4.320 0.008 0.000 0.219 409 A C 1.788 179.401 177.584 0.048 0.000 1.176 409 A CA 1.300 53.390 52.037 0.089 0.000 0.631 409 A CB -0.203 18.839 19.000 0.070 0.000 0.814 409 A HN 0.238 nan 8.150 nan 0.000 0.446 410 R N -1.506 119.005 120.500 0.017 0.000 2.432 410 R HA 0.191 4.536 4.340 0.008 0.000 0.260 410 R C 0.028 176.330 176.300 0.004 0.000 0.935 410 R CA 0.250 56.338 56.100 -0.021 0.000 1.080 410 R CB 0.087 30.326 30.300 -0.101 0.000 1.155 410 R HN 0.492 nan 8.270 nan 0.000 0.531 411 K N 2.111 122.548 120.400 0.061 0.000 3.278 411 K HA -0.235 4.089 4.320 0.008 0.000 0.270 411 K C -1.131 175.528 176.600 0.098 0.000 0.955 411 K CA 0.814 57.161 56.287 0.099 0.000 0.723 411 K CB -0.675 31.862 32.500 0.062 0.000 1.382 411 K HN 0.455 nan 8.250 nan 0.000 0.461 412 R N 0.152 120.707 120.500 0.092 0.000 2.710 412 R HA 0.609 4.954 4.340 0.008 0.000 0.270 412 R C -0.899 175.457 176.300 0.093 0.000 1.021 412 R CA -1.163 55.004 56.100 0.112 0.000 0.889 412 R CB 1.111 31.449 30.300 0.063 0.000 1.243 412 R HN 0.084 nan 8.270 nan 0.000 0.464 413 I N 1.349 121.975 120.570 0.093 0.000 2.406 413 I HA 0.449 4.624 4.170 0.008 0.000 0.290 413 I C 0.122 176.118 176.117 -0.201 0.000 0.999 413 I CA -0.920 60.260 61.300 -0.200 0.000 1.124 413 I CB 2.209 40.020 38.000 -0.315 0.000 1.289 413 I HN 0.872 nan 8.210 nan 0.000 0.441 414 G N 5.350 113.811 108.800 -0.566 0.000 2.389 414 G HA2 0.719 4.684 3.960 0.008 0.000 0.328 414 G HA3 0.719 4.684 3.960 0.008 0.000 0.328 414 G C -1.282 173.080 174.900 -0.897 0.000 1.133 414 G CA -0.227 44.292 45.100 -0.968 0.000 0.891 414 G HN 0.338 nan 8.290 nan 0.000 0.485 415 F N 0.394 120.009 119.950 -0.558 0.000 2.540 415 F HA 0.736 5.268 4.527 0.008 0.000 0.317 415 F C 0.381 176.028 175.800 -0.254 0.000 1.104 415 F CA -0.599 57.188 58.000 -0.354 0.000 0.913 415 F CB 2.742 41.567 39.000 -0.292 0.000 1.170 415 F HN 0.719 nan 8.300 nan 0.000 0.450 416 A N 1.477 124.345 122.820 0.081 0.000 2.572 416 A HA 0.733 5.058 4.320 0.008 0.000 0.295 416 A C -1.382 176.424 177.584 0.370 0.000 1.072 416 A CA -0.860 51.266 52.037 0.149 0.000 0.691 416 A CB 1.122 20.040 19.000 -0.138 0.000 1.291 416 A HN 0.467 nan 8.150 nan 0.000 0.404 417 V N 1.777 121.888 119.914 0.328 0.000 2.557 417 V HA 0.176 4.301 4.120 0.008 0.000 0.301 417 V C 1.240 177.438 176.094 0.174 0.000 1.026 417 V CA 0.554 62.956 62.300 0.169 0.000 1.137 417 V CB 0.985 32.839 31.823 0.051 0.000 0.917 417 V HN 0.926 nan 8.190 nan 0.000 0.484 418 S N 4.194 119.932 115.700 0.062 0.000 2.549 418 S HA 0.354 4.829 4.470 0.008 0.000 0.279 418 S C 1.307 176.021 174.600 0.191 0.000 1.321 418 S CA -0.155 58.128 58.200 0.137 0.000 1.054 418 S CB 1.177 64.420 63.200 0.072 0.000 0.899 418 S HN 1.003 nan 8.310 nan 0.000 0.497 419 A N 3.329 126.212 122.820 0.105 0.000 2.172 419 A HA -0.022 4.303 4.320 0.008 0.000 0.216 419 A C 1.773 179.380 177.584 0.038 0.000 1.154 419 A CA 1.172 53.246 52.037 0.062 0.000 0.701 419 A CB -1.042 17.951 19.000 -0.012 0.000 0.789 419 A HN 1.226 nan 8.150 nan 0.000 0.465 420 c N -0.829 117.793 118.600 0.037 0.000 2.994 420 c HA 0.387 4.962 4.570 0.008 0.000 0.284 420 c C 0.743 174.828 174.090 -0.009 0.000 1.404 420 c CA -0.447 55.876 56.329 -0.010 0.000 1.775 420 c CB -1.943 40.548 42.510 -0.031 0.000 2.458 420 c HN 0.651 nan 8.230 nan 0.000 0.593 421 H N 0.377 119.419 119.070 -0.047 0.000 2.707 421 H HA 0.514 5.075 4.556 0.008 0.000 0.359 421 H C -0.666 174.644 175.328 -0.030 0.000 1.113 421 H CA -0.194 55.806 56.048 -0.080 0.000 1.422 421 H CB 0.835 30.502 29.762 -0.159 0.000 1.443 421 H HN 0.161 nan 8.280 nan 0.000 0.591 422 V N 6.009 125.844 119.914 -0.132 0.000 2.530 422 V HA 0.173 4.298 4.120 0.008 0.000 0.282 422 V C 0.692 176.635 176.094 -0.251 0.000 1.048 422 V CA 0.006 62.152 62.300 -0.257 0.000 0.997 422 V CB 0.257 31.952 31.823 -0.214 0.000 0.987 422 V HN 1.051 nan 8.190 nan 0.000 0.477 423 H N 2.623 121.462 119.070 -0.385 0.000 3.110 423 H HA 0.693 5.254 4.556 0.008 0.000 0.277 423 H C -1.451 173.679 175.328 -0.330 0.000 1.571 423 H CA -0.807 55.041 56.048 -0.333 0.000 1.206 423 H CB 1.734 31.356 29.762 -0.233 0.000 1.852 423 H HN 0.630 nan 8.280 nan 0.000 0.629 424 D N -1.585 118.760 120.400 -0.091 0.000 2.727 424 D HA 0.110 4.755 4.640 0.008 0.000 0.264 424 D C 0.776 177.062 176.300 -0.023 0.000 1.101 424 D CA -0.463 53.453 54.000 -0.140 0.000 1.122 424 D CB 0.896 41.633 40.800 -0.105 0.000 1.390 424 D HN 0.720 nan 8.370 nan 0.000 0.606 425 E N -0.843 119.204 120.200 -0.254 0.000 2.427 425 E HA -0.019 4.336 4.350 0.008 0.000 0.196 425 E C 0.665 177.008 176.600 -0.429 0.000 1.028 425 E CA 0.625 56.790 56.400 -0.391 0.000 0.864 425 E CB -0.442 28.882 29.700 -0.626 0.000 0.813 425 E HN 0.469 nan 8.360 nan 0.000 0.514 426 F N 0.731 120.716 119.950 0.059 0.000 2.678 426 F HA 0.356 4.888 4.527 0.008 0.000 0.291 426 F C 1.071 176.897 175.800 0.044 0.000 1.123 426 F CA -0.343 57.686 58.000 0.049 0.000 1.395 426 F CB 0.583 39.615 39.000 0.053 0.000 1.121 426 F HN -0.239 nan 8.300 nan 0.000 0.592 427 R N -0.755 119.857 120.500 0.186 0.000 2.740 427 R HA 0.550 4.895 4.340 0.008 0.000 0.273 427 R C -1.000 175.339 176.300 0.065 0.000 0.998 427 R CA -0.583 55.589 56.100 0.119 0.000 0.900 427 R CB 2.265 32.642 30.300 0.129 0.000 1.223 427 R HN -0.193 nan 8.270 nan 0.000 0.466 428 T N -0.025 114.545 114.554 0.027 0.000 2.896 428 T HA 0.668 5.023 4.350 0.008 0.000 0.297 428 T C -0.732 173.969 174.700 0.001 0.000 1.108 428 T CA -0.401 61.711 62.100 0.020 0.000 1.004 428 T CB 1.591 70.396 68.868 -0.105 0.000 1.159 428 T HN 0.670 nan 8.240 nan 0.000 0.499 429 A N 1.671 124.415 122.820 -0.127 0.000 2.386 429 A HA 0.786 5.111 4.320 0.008 0.000 0.246 429 A C 0.371 177.857 177.584 -0.162 0.000 1.089 429 A CA 0.150 52.016 52.037 -0.285 0.000 0.790 429 A CB -0.333 18.197 19.000 -0.783 0.000 1.042 429 A HN 1.509 nan 8.150 nan 0.000 0.497 430 A N -0.446 122.383 122.820 0.014 0.000 2.606 430 A HA 0.648 4.973 4.320 0.008 0.000 0.293 430 A C -1.348 176.328 177.584 0.154 0.000 1.082 430 A CA -0.390 51.688 52.037 0.069 0.000 0.685 430 A CB 1.451 20.468 19.000 0.028 0.000 1.284 430 A HN 1.443 nan 8.150 nan 0.000 0.408 431 V N 1.666 121.643 119.914 0.105 0.000 2.488 431 V HA 0.513 4.638 4.120 0.008 0.000 0.293 431 V C -0.645 175.401 176.094 -0.079 0.000 1.027 431 V CA -0.295 62.027 62.300 0.037 0.000 0.862 431 V CB 1.227 33.135 31.823 0.142 0.000 1.008 431 V HN 0.938 nan 8.190 nan 0.000 0.428 432 E N 2.444 122.500 120.200 -0.239 0.000 2.317 432 E HA 0.860 5.215 4.350 0.008 0.000 0.270 432 E C -0.082 176.120 176.600 -0.663 0.000 0.885 432 E CA -0.736 55.473 56.400 -0.319 0.000 0.760 432 E CB 3.030 32.683 29.700 -0.078 0.000 1.227 432 E HN 0.863 nan 8.360 nan 0.000 0.434 433 G N 1.648 109.895 108.800 -0.922 0.000 2.441 433 G HA2 0.454 4.419 3.960 0.008 0.000 0.294 433 G HA3 0.454 4.419 3.960 0.008 0.000 0.294 433 G C -2.976 171.546 174.900 -0.630 0.000 1.393 433 G CA -0.744 43.619 45.100 -1.228 0.000 0.796 433 G HN 0.382 nan 8.290 nan 0.000 0.494 434 P HA 0.775 nan 4.420 nan 0.000 0.285 434 P C -1.613 175.327 177.300 -0.601 0.000 1.280 434 P CA -0.612 62.275 63.100 -0.355 0.000 0.862 434 P CB 1.747 33.520 31.700 0.122 0.000 1.153 435 F N -0.923 119.055 119.950 0.047 0.000 2.540 435 F HA 0.275 4.807 4.527 0.008 0.000 0.317 435 F C 0.235 176.078 175.800 0.071 0.000 1.104 435 F CA -1.152 56.890 58.000 0.070 0.000 0.913 435 F CB 1.999 41.074 39.000 0.124 0.000 1.170 435 F HN -0.072 nan 8.300 nan 0.000 0.450 436 V N 2.443 122.487 119.914 0.215 0.000 2.439 436 V HA 0.267 4.392 4.120 0.008 0.000 0.271 436 V C -0.113 176.053 176.094 0.121 0.000 1.040 436 V CA 0.197 62.580 62.300 0.139 0.000 1.002 436 V CB 0.424 32.303 31.823 0.095 0.000 1.000 436 V HN 0.812 nan 8.190 nan 0.000 0.477 437 T N 6.850 121.466 114.554 0.104 0.000 2.881 437 T HA 0.570 4.925 4.350 0.008 0.000 0.291 437 T C -0.367 174.363 174.700 0.049 0.000 0.990 437 T CA -0.432 61.706 62.100 0.062 0.000 0.976 437 T CB 1.105 70.011 68.868 0.063 0.000 0.970 437 T HN 0.324 nan 8.240 nan 0.000 0.438 438 L N 2.383 123.623 121.223 0.028 0.000 2.379 438 L HA 0.430 4.775 4.340 0.008 0.000 0.269 438 L C 0.372 177.254 176.870 0.019 0.000 1.084 438 L CA -0.719 54.136 54.840 0.025 0.000 0.802 438 L CB 0.517 42.586 42.059 0.017 0.000 1.175 438 L HN 0.696 nan 8.230 nan 0.000 0.448 439 D N 1.570 121.984 120.400 0.022 0.000 2.811 439 D HA -0.233 4.412 4.640 0.008 0.000 0.231 439 D C 1.190 177.504 176.300 0.024 0.000 1.157 439 D CA 0.855 54.866 54.000 0.019 0.000 0.716 439 D CB -0.530 40.276 40.800 0.009 0.000 1.077 439 D HN 0.616 nan 8.370 nan 0.000 0.428 440 M N -0.389 119.232 119.600 0.034 0.000 2.346 440 M HA -0.158 4.327 4.480 0.008 0.000 0.263 440 M C 1.847 178.176 176.300 0.047 0.000 1.064 440 M CA 1.199 56.524 55.300 0.043 0.000 1.083 440 M CB -0.031 32.601 32.600 0.054 0.000 1.399 440 M HN -0.048 nan 8.290 nan 0.000 0.435 441 E N 0.550 120.775 120.200 0.042 0.000 2.268 441 E HA -0.130 4.225 4.350 0.008 0.000 0.195 441 E C 1.136 177.759 176.600 0.037 0.000 0.995 441 E CA 0.916 57.341 56.400 0.041 0.000 0.836 441 E CB -0.332 29.387 29.700 0.032 0.000 0.763 441 E HN 0.562 nan 8.360 nan 0.000 0.491 442 D N -0.147 120.271 120.400 0.030 0.000 2.363 442 D HA -0.043 4.602 4.640 0.008 0.000 0.220 442 D C 1.337 177.659 176.300 0.037 0.000 0.994 442 D CA 0.242 54.257 54.000 0.024 0.000 0.890 442 D CB -0.004 40.802 40.800 0.010 0.000 0.906 442 D HN 0.176 nan 8.370 nan 0.000 0.530 443 c N 0.880 119.510 118.600 0.050 0.000 2.514 443 c HA 0.172 4.747 4.570 0.008 0.000 0.271 443 c C 1.653 175.807 174.090 0.107 0.000 1.399 443 c CA -0.386 55.982 56.329 0.066 0.000 1.765 443 c CB -0.854 41.701 42.510 0.075 0.000 1.893 443 c HN 0.199 nan 8.230 nan 0.000 0.531 444 G N -0.943 107.920 108.800 0.106 0.000 2.415 444 G HA2 0.401 4.365 3.960 0.008 0.000 0.269 444 G HA3 0.401 4.365 3.960 0.008 0.000 0.269 444 G C -1.020 173.987 174.900 0.178 0.000 1.209 444 G CA 0.015 45.201 45.100 0.143 0.000 0.835 444 G HN 0.397 nan 8.290 nan 0.000 0.534 445 Y N 2.277 122.639 120.300 0.102 0.000 2.308 445 Y HA 0.386 4.941 4.550 0.008 0.000 0.329 445 Y C -0.121 175.839 175.900 0.100 0.000 1.111 445 Y CA -0.955 57.215 58.100 0.117 0.000 1.179 445 Y CB 1.057 39.630 38.460 0.188 0.000 1.201 445 Y HN 0.400 nan 8.280 nan 0.000 0.483 446 N N 7.176 125.488 118.700 -0.647 0.000 2.354 446 N HA 0.351 5.096 4.740 0.008 0.000 0.287 446 N C -0.477 174.556 175.510 -0.794 0.000 1.016 446 N CA -0.421 52.332 53.050 -0.496 0.000 0.871 446 N CB 1.933 40.265 38.487 -0.258 0.000 1.299 446 N HN 0.657 nan 8.380 nan 0.000 0.482 447 I N 0.000 120.314 120.570 -0.427 0.000 2.984 447 I HA 0.000 4.175 4.170 0.008 0.000 0.288 447 I CA 0.000 61.181 61.300 -0.198 0.000 1.566 447 I CB 0.000 38.021 38.000 0.035 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494