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 2qmg_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 3.964 3.960 0.007 0.000 0.244 58 G C 0.000 174.935 174.900 0.058 0.000 0.946 58 G CA 0.000 45.154 45.100 0.089 0.000 0.502 59 S N 0.889 116.625 115.700 0.059 0.000 2.557 59 S HA 0.289 4.763 4.470 0.007 0.000 0.223 59 S C -0.061 174.217 174.600 -0.537 0.000 0.969 59 S CA -0.051 58.018 58.200 -0.219 0.000 0.927 59 S CB -0.121 62.893 63.200 -0.310 0.000 0.806 59 S HN 0.470 nan 8.310 nan 0.000 0.489 60 F N 0.159 120.136 119.950 0.046 0.000 2.623 60 F HA 0.329 4.860 4.527 0.007 0.000 0.361 60 F C 1.091 176.917 175.800 0.043 0.000 1.469 60 F CA -0.529 57.502 58.000 0.051 0.000 1.126 60 F CB 0.002 39.042 39.000 0.067 0.000 1.221 60 F HN -0.141 nan 8.300 nan 0.000 0.536 61 V N -0.131 119.851 119.914 0.113 0.000 2.453 61 V HA -0.315 3.810 4.120 0.007 0.000 0.252 61 V C 2.358 178.510 176.094 0.097 0.000 1.068 61 V CA 2.371 64.720 62.300 0.083 0.000 1.070 61 V CB -0.326 31.520 31.823 0.038 0.000 0.664 61 V HN 0.600 nan 8.190 nan 0.000 0.461 62 E N -0.483 119.790 120.200 0.121 0.000 2.268 62 E HA -0.165 4.190 4.350 0.007 0.000 0.195 62 E C 2.034 178.732 176.600 0.162 0.000 0.995 62 E CA 1.155 57.637 56.400 0.137 0.000 0.836 62 E CB -0.030 29.751 29.700 0.135 0.000 0.763 62 E HN 0.601 nan 8.360 nan 0.000 0.491 63 M N -0.250 119.452 119.600 0.170 0.000 2.367 63 M HA 0.134 4.618 4.480 0.007 0.000 0.256 63 M C 0.024 176.381 176.300 0.095 0.000 1.091 63 M CA -0.206 55.182 55.300 0.147 0.000 1.049 63 M CB 1.368 34.061 32.600 0.155 0.000 1.406 63 M HN -0.165 nan 8.290 nan 0.000 0.498 64 V N 2.790 122.757 119.914 0.088 0.000 2.673 64 V HA -0.087 4.037 4.120 0.007 0.000 0.303 64 V C 0.166 176.261 176.094 0.001 0.000 1.046 64 V CA 0.754 63.080 62.300 0.042 0.000 1.126 64 V CB 0.345 32.191 31.823 0.038 0.000 0.934 64 V HN 0.552 nan 8.190 nan 0.000 0.487 65 D N 2.845 123.235 120.400 -0.017 0.000 2.870 65 D HA -0.170 4.474 4.640 0.007 0.000 0.228 65 D C 0.849 177.106 176.300 -0.070 0.000 1.147 65 D CA 1.233 55.207 54.000 -0.043 0.000 0.757 65 D CB -1.082 39.690 40.800 -0.048 0.000 1.091 65 D HN 0.914 nan 8.370 nan 0.000 0.429 66 N N -0.019 118.653 118.700 -0.045 0.000 2.336 66 N HA -0.001 4.744 4.740 0.007 0.000 0.189 66 N C 0.416 175.902 175.510 -0.040 0.000 1.113 66 N CA 0.131 53.152 53.050 -0.049 0.000 0.858 66 N CB 0.197 38.712 38.487 0.048 0.000 0.970 66 N HN 0.341 nan 8.380 nan 0.000 0.471 67 L N 0.010 121.197 121.223 -0.059 0.000 2.334 67 L HA 0.563 4.908 4.340 0.007 0.000 0.272 67 L C 0.384 177.158 176.870 -0.159 0.000 1.020 67 L CA -0.866 53.917 54.840 -0.095 0.000 0.812 67 L CB 1.569 43.605 42.059 -0.039 0.000 1.264 67 L HN -0.061 nan 8.230 nan 0.000 0.439 68 R N -0.001 120.266 120.500 -0.388 0.000 2.799 68 R HA 0.799 5.144 4.340 0.007 0.000 0.270 68 R C -0.548 175.390 176.300 -0.604 0.000 1.010 68 R CA -0.406 55.412 56.100 -0.469 0.000 0.916 68 R CB 2.360 32.324 30.300 -0.561 0.000 1.228 68 R HN 0.867 nan 8.270 nan 0.000 0.469 69 G N 0.904 109.508 108.800 -0.326 0.000 2.318 69 G HA2 0.005 3.970 3.960 0.007 0.000 0.367 69 G HA3 0.005 3.970 3.960 0.007 0.000 0.367 69 G C -1.750 172.838 174.900 -0.521 0.000 1.260 69 G CA -0.359 44.563 45.100 -0.296 0.000 1.055 69 G HN 0.717 nan 8.290 nan 0.000 0.484 70 K N -1.859 118.064 120.400 -0.796 0.000 2.658 70 K HA 0.678 5.003 4.320 0.007 0.000 0.293 70 K C -0.084 176.196 176.600 -0.534 0.000 1.026 70 K CA -0.264 55.619 56.287 -0.673 0.000 0.871 70 K CB 0.863 33.221 32.500 -0.237 0.000 1.524 70 K HN 1.760 nan 8.250 nan 0.000 0.400 71 S N -0.677 114.926 115.700 -0.163 0.000 2.579 71 S HA 0.490 4.964 4.470 0.007 0.000 0.275 71 S C 1.107 175.690 174.600 -0.028 0.000 1.345 71 S CA 0.738 58.940 58.200 0.003 0.000 1.031 71 S CB 0.541 63.802 63.200 0.102 0.000 0.892 71 S HN 1.558 nan 8.310 nan 0.000 0.529 72 G N 1.954 110.756 108.800 0.004 0.000 2.345 72 G HA2 -0.243 3.721 3.960 0.007 0.000 0.218 72 G HA3 -0.243 3.721 3.960 0.007 0.000 0.218 72 G C 0.671 175.579 174.900 0.013 0.000 1.058 72 G CA 0.418 45.521 45.100 0.006 0.000 0.632 72 G HN 0.694 nan 8.290 nan 0.000 0.508 73 Q N 0.085 119.888 119.800 0.004 0.000 2.211 73 Q HA 0.461 4.806 4.340 0.007 0.000 0.242 73 Q C 0.957 177.093 176.000 0.226 0.000 0.825 73 Q CA 0.555 56.411 55.803 0.088 0.000 0.951 73 Q CB 2.104 30.869 28.738 0.045 0.000 1.130 73 Q HN 1.796 nan 8.270 nan 0.000 0.496 74 G N 0.793 109.612 108.800 0.032 0.000 2.663 74 G HA2 -0.211 3.753 3.960 0.007 0.000 0.686 74 G HA3 -0.211 3.753 3.960 0.007 0.000 0.686 74 G C -1.403 173.421 174.900 -0.126 0.000 1.246 74 G CA -0.946 44.155 45.100 0.001 0.000 0.795 74 G HN 0.116 nan 8.290 nan 0.000 0.627 75 Y N 0.286 120.594 120.300 0.012 0.000 2.360 75 Y HA 0.677 5.232 4.550 0.007 0.000 0.337 75 Y C 0.719 176.600 175.900 -0.032 0.000 1.039 75 Y CA -0.161 57.916 58.100 -0.037 0.000 1.109 75 Y CB 1.744 40.159 38.460 -0.075 0.000 1.201 75 Y HN 0.802 nan 8.280 nan 0.000 0.458 76 Y N 0.272 120.616 120.300 0.073 0.000 2.576 76 Y HA 0.832 5.387 4.550 0.008 0.000 0.346 76 Y C -1.705 174.220 175.900 0.041 0.000 1.018 76 Y CA -1.713 56.390 58.100 0.005 0.000 1.050 76 Y CB 1.008 39.491 38.460 0.038 0.000 1.280 76 Y HN 0.414 nan 8.280 nan 0.000 0.474 77 V N 1.596 121.627 119.914 0.194 0.000 2.769 77 V HA 0.411 4.536 4.120 0.007 0.000 0.312 77 V C -0.782 175.424 176.094 0.186 0.000 1.061 77 V CA -0.832 61.542 62.300 0.124 0.000 0.931 77 V CB 1.807 33.644 31.823 0.024 0.000 1.010 77 V HN 0.992 nan 8.190 nan 0.000 0.433 78 E N 5.162 125.473 120.200 0.186 0.000 2.313 78 E HA 0.513 4.868 4.350 0.007 0.000 0.276 78 E C -0.841 175.801 176.600 0.070 0.000 1.031 78 E CA -0.265 56.232 56.400 0.161 0.000 0.857 78 E CB 0.965 30.780 29.700 0.193 0.000 1.040 78 E HN 0.694 nan 8.360 nan 0.000 0.408 79 M N 1.760 121.385 119.600 0.042 0.000 2.664 79 M HA 0.342 4.826 4.480 0.007 0.000 0.279 79 M C -0.822 175.483 176.300 0.008 0.000 1.275 79 M CA -0.928 54.369 55.300 -0.006 0.000 0.829 79 M CB 2.545 35.117 32.600 -0.047 0.000 1.727 79 M HN 0.583 nan 8.290 nan 0.000 0.459 80 T N -0.431 114.124 114.554 0.001 0.000 2.876 80 T HA 0.829 5.183 4.350 0.007 0.000 0.289 80 T C -0.789 173.916 174.700 0.008 0.000 1.014 80 T CA -0.807 61.296 62.100 0.005 0.000 0.986 80 T CB 1.647 70.519 68.868 0.006 0.000 1.021 80 T HN 0.720 nan 8.240 nan 0.000 0.458 81 V N -1.173 118.728 119.914 -0.021 0.000 2.789 81 V HA 0.995 5.119 4.120 0.007 0.000 0.311 81 V C 0.407 176.511 176.094 0.017 0.000 1.073 81 V CA 0.142 62.406 62.300 -0.060 0.000 0.921 81 V CB 0.699 32.315 31.823 -0.345 0.000 1.009 81 V HN 2.098 nan 8.190 nan 0.000 0.426 82 G N 2.933 111.787 108.800 0.089 0.000 2.757 82 G HA2 0.154 4.119 3.960 0.007 0.000 0.638 82 G HA3 0.154 4.119 3.960 0.007 0.000 0.638 82 G C -0.405 174.562 174.900 0.113 0.000 1.344 82 G CA -0.286 44.915 45.100 0.169 0.000 0.855 82 G HN 1.857 nan 8.290 nan 0.000 0.537 83 S N 2.354 118.122 115.700 0.112 0.000 2.733 83 S HA 0.700 5.175 4.470 0.007 0.000 0.294 83 S C -2.232 172.408 174.600 0.066 0.000 1.149 83 S CA -0.557 57.688 58.200 0.076 0.000 1.034 83 S CB 2.798 66.040 63.200 0.070 0.000 1.015 83 S HN 0.803 nan 8.310 nan 0.000 0.486 84 P HA 0.259 nan 4.420 nan 0.000 0.272 84 P C -2.808 174.520 177.300 0.047 0.000 1.240 84 P CA -1.569 61.556 63.100 0.040 0.000 0.791 84 P CB -0.660 31.057 31.700 0.027 0.000 0.978 85 P HA 0.042 nan 4.420 nan 0.000 0.264 85 P C -0.602 176.716 177.300 0.029 0.000 1.193 85 P CA 0.596 63.717 63.100 0.035 0.000 0.763 85 P CB 0.400 32.113 31.700 0.023 0.000 0.810 86 Q N 1.578 121.398 119.800 0.034 0.000 2.347 86 Q HA 0.283 4.628 4.340 0.007 0.000 0.262 86 Q C -0.140 175.863 176.000 0.005 0.000 0.980 86 Q CA -0.455 55.362 55.803 0.023 0.000 0.867 86 Q CB 1.243 30.017 28.738 0.060 0.000 1.242 86 Q HN 0.375 nan 8.270 nan 0.000 0.453 87 T N 3.786 118.341 114.554 0.002 0.000 2.851 87 T HA 0.471 4.825 4.350 0.007 0.000 0.298 87 T C -0.206 174.493 174.700 -0.003 0.000 0.977 87 T CA -0.054 62.050 62.100 0.007 0.000 1.126 87 T CB 0.271 69.151 68.868 0.021 0.000 0.916 87 T HN 0.342 nan 8.240 nan 0.000 0.529 88 L N 3.095 124.324 121.223 0.010 0.000 2.466 88 L HA 0.480 4.824 4.340 0.007 0.000 0.258 88 L C -0.515 176.383 176.870 0.047 0.000 0.973 88 L CA -1.263 53.580 54.840 0.004 0.000 0.826 88 L CB 2.192 44.249 42.059 -0.004 0.000 1.372 88 L HN 0.438 nan 8.230 nan 0.000 0.409 89 N N 2.617 121.339 118.700 0.037 0.000 2.438 89 N HA 0.542 5.286 4.740 0.007 0.000 0.282 89 N C -1.043 174.535 175.510 0.112 0.000 1.037 89 N CA -0.338 52.759 53.050 0.079 0.000 0.942 89 N CB 1.937 40.350 38.487 -0.123 0.000 1.136 89 N HN 0.309 nan 8.380 nan 0.000 0.481 90 I N 2.551 123.211 120.570 0.150 0.000 2.466 90 I HA 0.227 4.401 4.170 0.007 0.000 0.289 90 I C 0.044 176.150 176.117 -0.018 0.000 1.026 90 I CA -0.907 60.443 61.300 0.083 0.000 1.078 90 I CB 1.496 39.547 38.000 0.086 0.000 1.249 90 I HN 0.292 nan 8.210 nan 0.000 0.429 91 L N 7.655 128.695 121.223 -0.305 0.000 2.513 91 L HA 0.150 4.495 4.340 0.007 0.000 0.272 91 L C -0.196 176.509 176.870 -0.274 0.000 1.187 91 L CA 0.370 54.897 54.840 -0.521 0.000 0.895 91 L CB 0.678 41.978 42.059 -1.265 0.000 1.147 91 L HN 0.343 nan 8.230 nan 0.000 0.483 92 V N 5.202 125.011 119.914 -0.175 0.000 2.427 92 V HA 0.214 4.338 4.120 0.007 0.000 0.268 92 V C -0.262 175.740 176.094 -0.154 0.000 1.046 92 V CA -0.230 61.973 62.300 -0.162 0.000 0.970 92 V CB 0.857 32.601 31.823 -0.131 0.000 1.001 92 V HN 0.791 nan 8.190 nan 0.000 0.476 93 D N 3.330 123.641 120.400 -0.149 0.000 2.440 93 D HA 0.224 4.869 4.640 0.007 0.000 0.252 93 D C 1.071 177.338 176.300 -0.055 0.000 1.180 93 D CA -0.236 53.710 54.000 -0.090 0.000 0.894 93 D CB 1.715 42.473 40.800 -0.070 0.000 1.111 93 D HN 0.580 nan 8.370 nan 0.000 0.544 94 T N -0.130 114.395 114.554 -0.047 0.000 3.148 94 T HA 0.150 4.504 4.350 0.007 0.000 0.253 94 T C 1.493 176.319 174.700 0.209 0.000 1.134 94 T CA 0.283 62.405 62.100 0.037 0.000 1.051 94 T CB 0.188 68.973 68.868 -0.139 0.000 0.959 94 T HN 0.293 nan 8.240 nan 0.000 0.525 95 G N 0.810 109.700 108.800 0.149 0.000 3.088 95 G HA2 0.430 4.395 3.960 0.007 0.000 0.217 95 G HA3 0.430 4.395 3.960 0.007 0.000 0.217 95 G C 0.345 175.384 174.900 0.231 0.000 1.159 95 G CA 0.142 45.368 45.100 0.212 0.000 0.760 95 G HN 0.769 nan 8.290 nan 0.000 0.550 96 S N -1.926 113.867 115.700 0.155 0.000 2.705 96 S HA 0.644 5.118 4.470 0.007 0.000 0.280 96 S C -0.075 174.574 174.600 0.083 0.000 1.174 96 S CA -0.243 58.047 58.200 0.149 0.000 0.823 96 S CB 1.765 65.163 63.200 0.330 0.000 1.162 96 S HN -0.062 nan 8.310 nan 0.000 0.487 97 S N 0.175 115.924 115.700 0.081 0.000 2.900 97 S HA 0.390 4.864 4.470 0.007 0.000 0.253 97 S C -0.602 174.086 174.600 0.146 0.000 1.029 97 S CA -0.465 57.781 58.200 0.076 0.000 1.096 97 S CB -0.399 62.815 63.200 0.024 0.000 1.067 97 S HN 0.672 nan 8.310 nan 0.000 0.610 98 N N 1.263 120.091 118.700 0.213 0.000 2.405 98 N HA 0.480 5.224 4.740 0.007 0.000 0.299 98 N C -1.328 174.394 175.510 0.353 0.000 1.075 98 N CA -0.455 52.768 53.050 0.288 0.000 0.884 98 N CB 1.127 39.831 38.487 0.363 0.000 1.194 98 N HN 0.293 nan 8.380 nan 0.000 0.491 99 F N 1.961 121.989 119.950 0.130 0.000 2.391 99 F HA 0.691 5.222 4.527 0.008 0.000 0.359 99 F C -0.502 175.298 175.800 -0.000 0.000 1.122 99 F CA -0.661 57.366 58.000 0.046 0.000 1.120 99 F CB 0.395 39.418 39.000 0.038 0.000 1.142 99 F HN 0.462 nan 8.300 nan 0.000 0.483 100 A N 5.855 128.528 122.820 -0.244 0.000 2.449 100 A HA 0.760 5.084 4.320 0.007 0.000 0.302 100 A C -1.477 175.816 177.584 -0.484 0.000 1.048 100 A CA -0.531 51.178 52.037 -0.546 0.000 0.708 100 A CB 1.751 20.201 19.000 -0.917 0.000 1.274 100 A HN 0.993 nan 8.150 nan 0.000 0.410 101 V N -0.664 118.985 119.914 -0.443 0.000 2.925 101 V HA 0.926 5.050 4.120 0.007 0.000 0.311 101 V C 0.364 176.454 176.094 -0.006 0.000 1.104 101 V CA -0.264 61.932 62.300 -0.174 0.000 0.954 101 V CB 1.274 32.938 31.823 -0.265 0.000 1.022 101 V HN 1.756 nan 8.190 nan 0.000 0.427 102 G N 1.440 110.349 108.800 0.182 0.000 2.305 102 G HA2 0.522 4.487 3.960 0.007 0.000 0.243 102 G HA3 0.522 4.487 3.960 0.007 0.000 0.243 102 G C 0.518 175.479 174.900 0.101 0.000 1.288 102 G CA 0.178 45.366 45.100 0.148 0.000 0.901 102 G HN 1.976 nan 8.290 nan 0.000 0.516 103 A N 1.301 124.128 122.820 0.012 0.000 2.624 103 A HA 0.784 5.109 4.320 0.007 0.000 0.287 103 A C 0.674 178.107 177.584 -0.251 0.000 1.087 103 A CA 0.763 52.809 52.037 0.015 0.000 0.964 103 A CB 0.135 19.126 19.000 -0.015 0.000 1.231 103 A HN 1.892 nan 8.150 nan 0.000 0.551 104 A N -0.084 122.396 122.820 -0.567 0.000 2.612 104 A HA 0.741 5.066 4.320 0.007 0.000 0.293 104 A C -3.301 173.725 177.584 -0.930 0.000 1.075 104 A CA -1.372 50.185 52.037 -0.800 0.000 0.680 104 A CB 0.445 19.250 19.000 -0.325 0.000 1.279 104 A HN 0.011 nan 8.150 nan 0.000 0.411 105 P HA 0.237 nan 4.420 nan 0.000 0.265 105 P C -0.819 176.380 177.300 -0.168 0.000 1.187 105 P CA 0.724 63.600 63.100 -0.372 0.000 0.766 105 P CB 0.167 31.764 31.700 -0.171 0.000 0.820 106 H N 3.193 122.137 119.070 -0.210 0.000 3.029 106 H HA 0.204 4.764 4.556 0.007 0.000 0.358 106 H C -2.215 173.014 175.328 -0.166 0.000 1.129 106 H CA -1.840 54.090 56.048 -0.198 0.000 1.230 106 H CB 1.972 31.585 29.762 -0.249 0.000 1.827 106 H HN 0.141 nan 8.280 nan 0.000 0.530 107 P HA -0.098 nan 4.420 nan 0.000 0.217 107 P C 0.861 178.282 177.300 0.203 0.000 1.148 107 P CA 1.481 64.457 63.100 -0.206 0.000 0.834 107 P CB -0.026 31.380 31.700 -0.490 0.000 0.783 108 F N -2.113 117.999 119.950 0.271 0.000 2.693 108 F HA 0.197 4.729 4.527 0.008 0.000 0.303 108 F C 0.821 176.583 175.800 -0.063 0.000 1.097 108 F CA -0.627 57.435 58.000 0.103 0.000 1.330 108 F CB 0.214 39.278 39.000 0.106 0.000 1.067 108 F HN -0.197 nan 8.300 nan 0.000 0.565 109 L N 1.042 122.317 121.223 0.087 0.000 2.346 109 L HA 0.266 4.611 4.340 0.007 0.000 0.276 109 L C 1.000 177.887 176.870 0.028 0.000 1.006 109 L CA -0.651 54.131 54.840 -0.097 0.000 0.817 109 L CB 1.323 43.217 42.059 -0.276 0.000 1.272 109 L HN 0.166 nan 8.230 nan 0.000 0.421 110 H N 2.569 121.624 119.070 -0.024 0.000 2.652 110 H HA 0.301 4.862 4.556 0.008 0.000 0.274 110 H C -0.179 175.137 175.328 -0.019 0.000 1.021 110 H CA -0.520 55.524 56.048 -0.008 0.000 1.187 110 H CB 0.706 30.454 29.762 -0.023 0.000 1.505 110 H HN 0.684 nan 8.280 nan 0.000 0.530 111 R N -0.226 120.102 120.500 -0.286 0.000 2.690 111 R HA 0.410 4.755 4.340 0.007 0.000 0.269 111 R C -2.118 174.105 176.300 -0.129 0.000 1.037 111 R CA -0.939 55.002 56.100 -0.264 0.000 0.877 111 R CB 1.296 31.406 30.300 -0.316 0.000 1.255 111 R HN 0.102 nan 8.270 nan 0.000 0.467 112 Y N -1.600 118.627 120.300 -0.122 0.000 2.689 112 Y HA 0.475 5.028 4.550 0.005 0.000 0.333 112 Y C -1.737 174.171 175.900 0.014 0.000 1.208 112 Y CA -1.695 56.358 58.100 -0.080 0.000 1.055 112 Y CB 0.521 38.921 38.460 -0.101 0.000 1.304 112 Y HN 0.594 nan 8.280 nan 0.000 0.455 113 Y N 2.886 123.247 120.300 0.101 0.000 2.496 113 Y HA 0.318 4.874 4.550 0.009 0.000 0.334 113 Y C -0.486 175.451 175.900 0.062 0.000 1.080 113 Y CA -0.566 57.540 58.100 0.010 0.000 1.355 113 Y CB 0.737 39.175 38.460 -0.036 0.000 1.193 113 Y HN 0.684 nan 8.280 nan 0.000 0.523 114 Q N 7.346 127.093 119.800 -0.089 0.000 2.506 114 Q HA 0.270 4.614 4.340 0.007 0.000 0.242 114 Q C 0.933 176.661 176.000 -0.453 0.000 1.060 114 Q CA -0.454 55.213 55.803 -0.226 0.000 0.826 114 Q CB 1.002 29.652 28.738 -0.147 0.000 1.169 114 Q HN 0.812 nan 8.270 nan 0.000 0.521 115 R N 1.099 121.105 120.500 -0.822 0.000 2.105 115 R HA -0.204 4.141 4.340 0.007 0.000 0.239 115 R C 2.069 178.074 176.300 -0.491 0.000 1.135 115 R CA 1.510 57.023 56.100 -0.978 0.000 0.967 115 R CB 0.053 29.479 30.300 -1.456 0.000 0.861 115 R HN 0.581 nan 8.270 nan 0.000 0.442 116 Q N 1.116 120.725 119.800 -0.319 0.000 2.500 116 Q HA -0.124 4.220 4.340 0.007 0.000 0.213 116 Q C 1.327 177.282 176.000 -0.076 0.000 0.974 116 Q CA 1.386 57.103 55.803 -0.143 0.000 0.918 116 Q CB 0.036 28.713 28.738 -0.102 0.000 0.980 116 Q HN 0.450 nan 8.270 nan 0.000 0.505 117 L N 0.627 121.797 121.223 -0.088 0.000 2.640 117 L HA 0.269 4.614 4.340 0.007 0.000 0.230 117 L C 0.722 177.600 176.870 0.012 0.000 1.123 117 L CA -0.214 54.606 54.840 -0.032 0.000 0.900 117 L CB 0.584 42.619 42.059 -0.040 0.000 1.146 117 L HN -0.009 nan 8.230 nan 0.000 0.484 118 S N -0.451 115.269 115.700 0.032 0.000 2.438 118 S HA 0.180 4.655 4.470 0.007 0.000 0.316 118 S C 1.211 175.890 174.600 0.132 0.000 1.084 118 S CA -0.432 57.835 58.200 0.111 0.000 1.107 118 S CB 1.297 64.622 63.200 0.208 0.000 0.981 118 S HN 0.305 nan 8.310 nan 0.000 0.466 119 S N 3.034 118.795 115.700 0.102 0.000 2.481 119 S HA -0.086 4.388 4.470 0.007 0.000 0.231 119 S C 1.392 176.052 174.600 0.100 0.000 0.996 119 S CA 1.131 59.384 58.200 0.089 0.000 0.942 119 S CB -0.717 62.519 63.200 0.060 0.000 0.768 119 S HN 0.853 nan 8.310 nan 0.000 0.520 120 T N -2.208 112.420 114.554 0.124 0.000 3.069 120 T HA 0.230 4.585 4.350 0.007 0.000 0.252 120 T C 0.202 174.988 174.700 0.143 0.000 1.053 120 T CA -0.632 61.533 62.100 0.110 0.000 0.964 120 T CB -0.696 68.231 68.868 0.097 0.000 1.005 120 T HN 0.431 nan 8.240 nan 0.000 0.532 121 Y N 3.169 123.519 120.300 0.082 0.000 2.511 121 Y HA 0.416 4.968 4.550 0.004 0.000 0.332 121 Y C 0.071 176.009 175.900 0.063 0.000 1.177 121 Y CA -1.108 57.049 58.100 0.096 0.000 1.422 121 Y CB 0.414 38.913 38.460 0.066 0.000 1.271 121 Y HN 0.053 nan 8.280 nan 0.000 0.550 122 R N 4.711 124.721 120.500 -0.817 0.000 2.502 122 R HA 0.177 4.522 4.340 0.007 0.000 0.300 122 R C -1.568 174.199 176.300 -0.888 0.000 0.984 122 R CA -1.035 54.648 56.100 -0.696 0.000 0.882 122 R CB 1.249 31.390 30.300 -0.264 0.000 1.180 122 R HN 0.645 nan 8.270 nan 0.000 0.444 123 D N 3.252 123.231 120.400 -0.702 0.000 2.312 123 D HA 0.085 4.729 4.640 0.007 0.000 0.252 123 D C 0.582 176.818 176.300 -0.106 0.000 1.150 123 D CA -0.124 53.711 54.000 -0.275 0.000 0.870 123 D CB 1.212 41.984 40.800 -0.045 0.000 1.153 123 D HN 0.485 nan 8.370 nan 0.000 0.457 124 L N 3.529 124.739 121.223 -0.022 0.000 2.592 124 L HA 0.194 4.539 4.340 0.007 0.000 0.227 124 L C 0.818 177.702 176.870 0.023 0.000 1.127 124 L CA -0.118 54.724 54.840 0.003 0.000 0.884 124 L CB -0.127 41.950 42.059 0.030 0.000 1.065 124 L HN 0.459 nan 8.230 nan 0.000 0.457 125 R N 0.857 121.378 120.500 0.036 0.000 3.251 125 R HA -0.197 4.147 4.340 0.007 0.000 0.249 125 R C -0.083 176.241 176.300 0.041 0.000 0.949 125 R CA 0.662 56.785 56.100 0.039 0.000 0.645 125 R CB -1.588 28.726 30.300 0.024 0.000 1.065 125 R HN 0.254 nan 8.270 nan 0.000 0.452 126 K N -0.070 120.362 120.400 0.055 0.000 2.542 126 K HA 0.444 4.768 4.320 0.007 0.000 0.259 126 K C -0.181 176.462 176.600 0.072 0.000 0.932 126 K CA -0.124 56.196 56.287 0.055 0.000 0.820 126 K CB 1.967 34.499 32.500 0.052 0.000 1.345 126 K HN 0.152 nan 8.250 nan 0.000 0.432 127 G N 1.017 109.858 108.800 0.069 0.000 2.504 127 G HA2 0.550 4.514 3.960 0.007 0.000 0.288 127 G HA3 0.550 4.514 3.960 0.007 0.000 0.288 127 G C -1.215 173.753 174.900 0.113 0.000 1.182 127 G CA -0.483 44.670 45.100 0.088 0.000 0.894 127 G HN 0.366 nan 8.290 nan 0.000 0.521 128 V N 0.477 120.490 119.914 0.166 0.000 2.932 128 V HA 0.718 4.843 4.120 0.007 0.000 0.307 128 V C -2.127 174.106 176.094 0.232 0.000 1.147 128 V CA -0.932 61.482 62.300 0.190 0.000 0.951 128 V CB 1.942 33.915 31.823 0.251 0.000 1.031 128 V HN 0.871 nan 8.190 nan 0.000 0.426 129 Y N 5.142 125.376 120.300 -0.109 0.000 2.386 129 Y HA 0.789 5.342 4.550 0.006 0.000 0.334 129 Y C -1.418 174.131 175.900 -0.585 0.000 1.002 129 Y CA -0.916 57.009 58.100 -0.290 0.000 1.068 129 Y CB 2.228 40.583 38.460 -0.175 0.000 1.203 129 Y HN 0.472 nan 8.280 nan 0.000 0.443 130 V N 9.055 128.039 119.914 -1.550 0.000 2.380 130 V HA 0.448 4.572 4.120 0.007 0.000 0.286 130 V C -2.571 172.529 176.094 -1.658 0.000 1.015 130 V CA -1.516 59.771 62.300 -1.688 0.000 0.834 130 V CB 1.932 32.543 31.823 -2.020 0.000 1.009 130 V HN 0.666 nan 8.190 nan 0.000 0.428 131 P HA 0.400 nan 4.420 nan 0.000 0.285 131 P C -1.032 175.957 177.300 -0.518 0.000 1.448 131 P CA -0.421 62.209 63.100 -0.783 0.000 0.953 131 P CB 0.571 31.922 31.700 -0.581 0.000 1.175 132 Y N 0.662 120.805 120.300 -0.262 0.000 2.260 132 Y HA 0.084 4.638 4.550 0.008 0.000 0.339 132 Y C 2.542 178.405 175.900 -0.063 0.000 1.317 132 Y CA 0.235 58.263 58.100 -0.120 0.000 1.514 132 Y CB -0.363 38.079 38.460 -0.031 0.000 1.382 132 Y HN 0.210 nan 8.280 nan 0.000 0.581 133 T N -0.357 114.294 114.554 0.161 0.000 2.699 133 T HA -0.240 4.114 4.350 0.007 0.000 0.268 133 T C 0.425 175.173 174.700 0.081 0.000 1.036 133 T CA 1.577 63.723 62.100 0.076 0.000 1.147 133 T CB -0.177 68.720 68.868 0.048 0.000 0.862 133 T HN 0.500 nan 8.240 nan 0.000 0.446 134 Q N -0.116 119.756 119.800 0.119 0.000 2.337 134 Q HA 0.478 4.822 4.340 0.007 0.000 0.260 134 Q C -0.745 175.355 176.000 0.167 0.000 0.982 134 Q CA -0.308 55.560 55.803 0.109 0.000 0.734 134 Q CB 1.148 29.929 28.738 0.071 0.000 1.272 134 Q HN 0.456 nan 8.270 nan 0.000 0.461 135 G N 2.895 111.808 108.800 0.188 0.000 2.617 135 G HA2 -0.026 3.938 3.960 0.007 0.000 0.686 135 G HA3 -0.026 3.938 3.960 0.007 0.000 0.686 135 G C -1.616 173.457 174.900 0.288 0.000 1.214 135 G CA -0.379 44.885 45.100 0.273 0.000 0.796 135 G HN 0.746 nan 8.290 nan 0.000 0.654 136 K N -0.474 120.063 120.400 0.230 0.000 2.575 136 K HA 0.811 5.135 4.320 0.007 0.000 0.279 136 K C -0.651 175.950 176.600 0.001 0.000 0.969 136 K CA -1.121 55.146 56.287 -0.033 0.000 0.868 136 K CB 1.910 34.375 32.500 -0.058 0.000 1.457 136 K HN 1.613 nan 8.250 nan 0.000 0.426 137 W N 0.285 121.481 121.300 -0.174 0.000 3.137 137 W HA 0.570 5.233 4.660 0.005 0.000 0.324 137 W C -1.589 174.927 176.519 -0.004 0.000 1.253 137 W CA -0.675 56.576 57.345 -0.157 0.000 1.183 137 W CB 1.166 30.345 29.460 -0.467 0.000 1.424 137 W HN 0.655 nan 8.180 nan 0.000 0.566 138 E N 0.551 121.075 120.200 0.540 0.000 2.288 138 E HA 0.702 5.056 4.350 0.007 0.000 0.268 138 E C -0.264 176.589 176.600 0.421 0.000 0.885 138 E CA -0.729 55.953 56.400 0.470 0.000 0.767 138 E CB 2.849 32.697 29.700 0.246 0.000 1.220 138 E HN 0.713 nan 8.360 nan 0.000 0.427 139 G N 1.180 110.199 108.800 0.365 0.000 2.634 139 G HA2 0.412 4.377 3.960 0.007 0.000 0.309 139 G HA3 0.412 4.377 3.960 0.007 0.000 0.309 139 G C -1.434 173.556 174.900 0.151 0.000 1.299 139 G CA -0.666 44.545 45.100 0.185 0.000 0.798 139 G HN 0.395 nan 8.290 nan 0.000 0.490 140 E N -0.172 120.086 120.200 0.096 0.000 2.210 140 E HA 0.495 4.849 4.350 0.007 0.000 0.266 140 E C -0.589 176.082 176.600 0.118 0.000 0.883 140 E CA -0.549 55.911 56.400 0.101 0.000 0.761 140 E CB 2.675 32.422 29.700 0.078 0.000 1.156 140 E HN 0.284 nan 8.360 nan 0.000 0.412 141 L N 1.967 123.266 121.223 0.126 0.000 2.395 141 L HA 0.681 5.025 4.340 0.007 0.000 0.269 141 L C 0.696 177.657 176.870 0.151 0.000 1.133 141 L CA -0.055 54.864 54.840 0.131 0.000 0.812 141 L CB 0.920 43.047 42.059 0.112 0.000 1.125 141 L HN 0.718 nan 8.230 nan 0.000 0.452 142 G N 0.204 109.103 108.800 0.164 0.000 2.488 142 G HA2 0.563 4.528 3.960 0.007 0.000 0.301 142 G HA3 0.563 4.528 3.960 0.007 0.000 0.301 142 G C -1.295 173.687 174.900 0.137 0.000 1.339 142 G CA -0.065 45.121 45.100 0.144 0.000 0.803 142 G HN 0.603 nan 8.290 nan 0.000 0.482 143 T N -2.039 112.563 114.554 0.080 0.000 2.906 143 T HA 0.790 5.144 4.350 0.007 0.000 0.295 143 T C -1.528 173.266 174.700 0.156 0.000 1.075 143 T CA -0.611 61.557 62.100 0.113 0.000 1.005 143 T CB 2.955 71.857 68.868 0.056 0.000 1.136 143 T HN 0.698 nan 8.240 nan 0.000 0.498 144 D N -0.172 120.333 120.400 0.175 0.000 2.710 144 D HA 0.305 4.949 4.640 0.007 0.000 0.276 144 D C -1.036 175.353 176.300 0.147 0.000 1.267 144 D CA -0.632 53.482 54.000 0.190 0.000 0.772 144 D CB 1.764 42.738 40.800 0.291 0.000 1.299 144 D HN 0.697 nan 8.370 nan 0.000 0.421 145 L N 1.097 122.395 121.223 0.126 0.000 2.367 145 L HA 0.479 4.824 4.340 0.007 0.000 0.275 145 L C -0.103 176.833 176.870 0.110 0.000 1.129 145 L CA -0.517 54.384 54.840 0.102 0.000 0.839 145 L CB 1.036 43.142 42.059 0.078 0.000 1.133 145 L HN 0.075 nan 8.230 nan 0.000 0.453 146 V N 2.134 122.126 119.914 0.131 0.000 2.735 146 V HA 0.607 4.731 4.120 0.007 0.000 0.310 146 V C -0.228 175.934 176.094 0.114 0.000 1.061 146 V CA -0.440 61.943 62.300 0.139 0.000 0.913 146 V CB 2.112 34.075 31.823 0.233 0.000 1.005 146 V HN 0.859 nan 8.190 nan 0.000 0.428 147 S N 3.223 118.960 115.700 0.060 0.000 2.618 147 S HA 0.743 5.217 4.470 0.007 0.000 0.277 147 S C -0.911 173.691 174.600 0.002 0.000 1.138 147 S CA -0.594 57.632 58.200 0.043 0.000 0.844 147 S CB 2.055 65.269 63.200 0.024 0.000 1.127 147 S HN 0.555 nan 8.310 nan 0.000 0.474 148 I N 2.403 122.975 120.570 0.005 0.000 2.466 148 I HA 0.279 4.453 4.170 0.007 0.000 0.279 148 I C -2.079 174.017 176.117 -0.035 0.000 1.033 148 I CA -2.183 59.108 61.300 -0.016 0.000 1.123 148 I CB 1.925 39.929 38.000 0.006 0.000 1.237 148 I HN 0.387 nan 8.210 nan 0.000 0.460 149 P HA -0.200 nan 4.420 nan 0.000 0.217 149 P C 0.351 177.442 177.300 -0.349 0.000 1.158 149 P CA 1.603 64.552 63.100 -0.253 0.000 0.887 149 P CB 0.047 31.540 31.700 -0.346 0.000 0.792 150 H N -0.991 118.103 119.070 0.040 0.000 2.432 150 H HA 0.562 5.123 4.556 0.008 0.000 0.226 150 H C 0.934 176.293 175.328 0.052 0.000 1.634 150 H CA 0.077 56.153 56.048 0.046 0.000 1.253 150 H CB -0.122 29.665 29.762 0.041 0.000 1.584 150 H HN 0.136 nan 8.280 nan 0.000 0.545 151 G N 1.214 110.078 108.800 0.107 0.000 2.871 151 G HA2 0.246 4.211 3.960 0.007 0.000 0.282 151 G HA3 0.246 4.211 3.960 0.007 0.000 0.282 151 G C -2.813 172.150 174.900 0.105 0.000 1.212 151 G CA -0.974 44.190 45.100 0.107 0.000 0.812 151 G HN 0.010 nan 8.290 nan 0.000 0.547 152 P HA 0.175 nan 4.420 nan 0.000 0.271 152 P C -0.802 176.538 177.300 0.066 0.000 1.218 152 P CA -0.292 62.866 63.100 0.097 0.000 0.780 152 P CB 0.816 32.565 31.700 0.082 0.000 0.901 153 N N 1.509 120.245 118.700 0.061 0.000 3.245 153 N HA 0.191 4.936 4.740 0.007 0.000 0.296 153 N C 0.009 175.539 175.510 0.034 0.000 1.254 153 N CA 0.057 53.131 53.050 0.040 0.000 1.190 153 N CB -0.051 38.458 38.487 0.037 0.000 1.460 153 N HN 0.284 nan 8.380 nan 0.000 0.538 154 V N -2.269 117.663 119.914 0.030 0.000 3.130 154 V HA 0.690 4.814 4.120 0.007 0.000 0.310 154 V C -0.070 176.036 176.094 0.020 0.000 1.158 154 V CA -0.689 61.624 62.300 0.021 0.000 1.029 154 V CB 2.191 34.019 31.823 0.008 0.000 1.057 154 V HN 0.029 nan 8.190 nan 0.000 0.436 155 T N 2.018 116.581 114.554 0.014 0.000 2.881 155 T HA 0.764 5.119 4.350 0.007 0.000 0.290 155 T C -0.528 174.176 174.700 0.007 0.000 1.000 155 T CA -0.305 61.809 62.100 0.024 0.000 0.978 155 T CB 1.433 70.317 68.868 0.028 0.000 0.997 155 T HN 1.569 nan 8.240 nan 0.000 0.443 156 V N 1.244 121.168 119.914 0.017 0.000 3.040 156 V HA 0.748 4.872 4.120 0.007 0.000 0.312 156 V C -0.497 175.612 176.094 0.025 0.000 1.115 156 V CA -1.541 60.745 62.300 -0.023 0.000 0.998 156 V CB 2.038 33.781 31.823 -0.134 0.000 1.042 156 V HN 0.836 nan 8.190 nan 0.000 0.433 157 R N 1.967 122.471 120.500 0.007 0.000 2.202 157 R HA 0.795 5.139 4.340 0.007 0.000 0.334 157 R C -0.284 176.047 176.300 0.050 0.000 1.036 157 R CA 0.346 56.473 56.100 0.045 0.000 0.878 157 R CB 0.889 31.205 30.300 0.028 0.000 1.067 157 R HN 1.263 nan 8.270 nan 0.000 0.457 158 A N 4.017 126.915 122.820 0.131 0.000 2.430 158 A HA 0.450 4.775 4.320 0.007 0.000 0.300 158 A C -1.030 176.688 177.584 0.223 0.000 1.124 158 A CA -1.065 51.081 52.037 0.181 0.000 0.766 158 A CB 1.306 20.508 19.000 0.337 0.000 1.328 158 A HN 0.767 nan 8.150 nan 0.000 0.424 159 N N 0.320 119.154 118.700 0.223 0.000 2.518 159 N HA 0.423 5.168 4.740 0.007 0.000 0.266 159 N C -0.930 174.738 175.510 0.264 0.000 1.196 159 N CA 0.572 53.745 53.050 0.204 0.000 0.947 159 N CB 0.689 39.279 38.487 0.172 0.000 1.098 159 N HN 0.509 nan 8.380 nan 0.000 0.450 160 I N 0.826 121.491 120.570 0.160 0.000 2.534 160 I HA 0.298 4.472 4.170 0.007 0.000 0.288 160 I C -0.384 175.732 176.117 -0.001 0.000 1.077 160 I CA -1.000 60.298 61.300 -0.003 0.000 1.051 160 I CB 1.951 39.904 38.000 -0.078 0.000 1.234 160 I HN 0.363 nan 8.210 nan 0.000 0.425 161 A N 5.018 127.769 122.820 -0.116 0.000 2.279 161 A HA 0.751 5.075 4.320 0.007 0.000 0.306 161 A C 0.278 177.730 177.584 -0.220 0.000 1.300 161 A CA -0.405 51.564 52.037 -0.115 0.000 0.925 161 A CB 0.478 19.379 19.000 -0.165 0.000 1.152 161 A HN 0.806 nan 8.150 nan 0.000 0.544 162 A N 4.133 126.919 122.820 -0.056 0.000 2.343 162 A HA 0.524 4.848 4.320 0.007 0.000 0.305 162 A C 0.131 177.660 177.584 -0.092 0.000 1.308 162 A CA -0.327 51.695 52.037 -0.025 0.000 0.949 162 A CB -0.501 18.514 19.000 0.025 0.000 1.148 162 A HN 0.773 nan 8.150 nan 0.000 0.545 163 I N 3.400 123.867 120.570 -0.171 0.000 2.587 163 I HA 0.030 4.205 4.170 0.007 0.000 0.284 163 I C 1.559 177.677 176.117 0.002 0.000 1.134 163 I CA 0.439 61.662 61.300 -0.128 0.000 1.410 163 I CB 0.918 38.807 38.000 -0.184 0.000 1.392 163 I HN 0.837 nan 8.210 nan 0.000 0.545 164 T N 1.155 115.735 114.554 0.044 0.000 2.990 164 T HA 0.290 4.644 4.350 0.007 0.000 0.249 164 T C 0.499 175.245 174.700 0.076 0.000 1.039 164 T CA -0.109 62.008 62.100 0.029 0.000 1.036 164 T CB 0.312 69.190 68.868 0.018 0.000 0.994 164 T HN 0.550 nan 8.240 nan 0.000 0.489 165 E N 0.905 121.189 120.200 0.140 0.000 2.356 165 E HA 0.615 4.970 4.350 0.007 0.000 0.275 165 E C -1.428 175.315 176.600 0.238 0.000 0.904 165 E CA -0.843 55.657 56.400 0.166 0.000 0.757 165 E CB 2.472 32.243 29.700 0.120 0.000 1.232 165 E HN 0.393 nan 8.360 nan 0.000 0.442 166 S N 1.153 117.009 115.700 0.260 0.000 2.565 166 S HA 0.569 5.043 4.470 0.007 0.000 0.269 166 S C -1.733 173.022 174.600 0.259 0.000 1.153 166 S CA -1.017 57.347 58.200 0.274 0.000 0.835 166 S CB 2.156 65.523 63.200 0.277 0.000 1.122 166 S HN 0.436 nan 8.310 nan 0.000 0.462 167 D N 0.552 121.096 120.400 0.240 0.000 2.575 167 D HA 0.384 5.029 4.640 0.007 0.000 0.250 167 D C -0.760 175.676 176.300 0.227 0.000 1.279 167 D CA -0.374 53.751 54.000 0.208 0.000 0.925 167 D CB 0.870 41.766 40.800 0.158 0.000 1.261 167 D HN 0.739 nan 8.370 nan 0.000 0.567 168 K N 2.098 122.637 120.400 0.231 0.000 3.069 168 K HA -0.255 4.070 4.320 0.007 0.000 0.267 168 K C 0.224 176.970 176.600 0.245 0.000 1.082 168 K CA 0.569 56.988 56.287 0.220 0.000 0.782 168 K CB -1.364 31.238 32.500 0.172 0.000 1.230 168 K HN 0.411 nan 8.250 nan 0.000 0.488 169 F N 0.268 120.257 119.950 0.065 0.000 2.387 169 F HA 0.265 4.797 4.527 0.009 0.000 0.278 169 F C 0.692 176.449 175.800 -0.072 0.000 1.010 169 F CA 0.030 58.017 58.000 -0.022 0.000 1.236 169 F CB 0.244 39.158 39.000 -0.143 0.000 1.137 169 F HN -0.051 nan 8.300 nan 0.000 0.604 170 F N 2.059 121.963 119.950 -0.076 0.000 2.518 170 F HA 0.255 4.785 4.527 0.006 0.000 0.359 170 F C 0.090 175.781 175.800 -0.181 0.000 1.118 170 F CA -0.048 57.719 58.000 -0.388 0.000 1.287 170 F CB 0.233 38.990 39.000 -0.405 0.000 1.132 170 F HN -0.235 nan 8.300 nan 0.000 0.587 171 I N 2.392 122.773 120.570 -0.315 0.000 2.404 171 I HA 0.145 4.319 4.170 0.007 0.000 0.293 171 I C -0.049 175.787 176.117 -0.468 0.000 0.992 171 I CA -0.679 60.441 61.300 -0.299 0.000 1.149 171 I CB 1.527 39.304 38.000 -0.373 0.000 1.315 171 I HN 0.591 nan 8.210 nan 0.000 0.446 172 N N 4.584 122.781 118.700 -0.838 0.000 2.440 172 N HA 0.077 4.821 4.740 0.007 0.000 0.265 172 N C 1.008 176.220 175.510 -0.498 0.000 1.239 172 N CA 0.925 53.354 53.050 -1.036 0.000 0.909 172 N CB 0.442 38.095 38.487 -1.389 0.000 1.066 172 N HN 0.995 nan 8.380 nan 0.000 0.474 173 G N 1.879 110.468 108.800 -0.351 0.000 2.159 173 G HA2 -0.338 3.626 3.960 0.007 0.000 0.256 173 G HA3 -0.338 3.626 3.960 0.007 0.000 0.256 173 G C 0.874 175.644 174.900 -0.218 0.000 0.977 173 G CA 0.593 45.555 45.100 -0.230 0.000 0.652 173 G HN 0.759 nan 8.290 nan 0.000 0.531 174 S N -0.214 115.281 115.700 -0.341 0.000 2.436 174 S HA 0.033 4.508 4.470 0.007 0.000 0.228 174 S C 1.408 175.834 174.600 -0.290 0.000 1.014 174 S CA 1.325 59.309 58.200 -0.359 0.000 0.950 174 S CB -0.165 62.528 63.200 -0.845 0.000 0.784 174 S HN 1.597 nan 8.310 nan 0.000 0.504 175 N N 0.313 118.818 118.700 -0.325 0.000 2.948 175 N HA -0.118 4.627 4.740 0.007 0.000 0.239 175 N C -0.397 174.849 175.510 -0.441 0.000 0.954 175 N CA 1.472 54.361 53.050 -0.268 0.000 0.941 175 N CB -1.839 36.559 38.487 -0.147 0.000 1.101 175 N HN 0.885 nan 8.380 nan 0.000 0.579 176 W N -0.479 120.556 121.300 -0.442 0.000 2.639 176 W HA 0.699 5.362 4.660 0.006 0.000 0.347 176 W C 0.056 176.477 176.519 -0.164 0.000 1.067 176 W CA -0.631 56.474 57.345 -0.400 0.000 1.218 176 W CB 0.557 29.814 29.460 -0.339 0.000 1.393 176 W HN -0.040 nan 8.180 nan 0.000 0.557 177 E N 1.218 121.581 120.200 0.271 0.000 2.660 177 E HA 0.375 4.729 4.350 0.007 0.000 0.216 177 E C 0.445 177.312 176.600 0.445 0.000 0.986 177 E CA -0.066 56.455 56.400 0.203 0.000 1.037 177 E CB 1.368 31.043 29.700 -0.041 0.000 1.041 177 E HN 0.652 nan 8.360 nan 0.000 0.480 178 G N 0.197 109.317 108.800 0.533 0.000 2.550 178 G HA2 0.572 4.536 3.960 0.007 0.000 0.293 178 G HA3 0.572 4.536 3.960 0.007 0.000 0.293 178 G C -1.854 173.153 174.900 0.179 0.000 1.402 178 G CA -0.708 44.606 45.100 0.357 0.000 0.784 178 G HN 0.068 nan 8.290 nan 0.000 0.482 179 I N -0.436 120.226 120.570 0.152 0.000 2.647 179 I HA 0.691 4.866 4.170 0.007 0.000 0.295 179 I C -1.599 174.632 176.117 0.190 0.000 1.078 179 I CA -1.273 60.066 61.300 0.064 0.000 1.048 179 I CB 2.160 40.276 38.000 0.194 0.000 1.239 179 I HN 0.476 nan 8.210 nan 0.000 0.421 180 L N 7.621 128.883 121.223 0.065 0.000 2.313 180 L HA 0.628 4.972 4.340 0.007 0.000 0.273 180 L C -0.055 176.811 176.870 -0.005 0.000 1.028 180 L CA -0.087 54.769 54.840 0.027 0.000 0.871 180 L CB 0.922 42.847 42.059 -0.223 0.000 1.242 180 L HN 0.625 nan 8.230 nan 0.000 0.434 181 G N 5.080 113.943 108.800 0.105 0.000 2.372 181 G HA2 0.359 4.323 3.960 0.007 0.000 0.286 181 G HA3 0.359 4.323 3.960 0.007 0.000 0.286 181 G C 0.475 175.392 174.900 0.028 0.000 1.153 181 G CA -0.370 44.782 45.100 0.087 0.000 0.985 181 G HN 0.736 nan 8.290 nan 0.000 0.429 182 L N 2.015 123.209 121.223 -0.049 0.000 2.607 182 L HA 0.242 4.587 4.340 0.007 0.000 0.228 182 L C 1.937 178.801 176.870 -0.010 0.000 1.123 182 L CA -0.142 54.633 54.840 -0.108 0.000 0.890 182 L CB -0.114 41.683 42.059 -0.437 0.000 1.103 182 L HN 0.581 nan 8.230 nan 0.000 0.468 183 A N -0.776 122.017 122.820 -0.045 0.000 2.260 183 A HA 0.349 4.674 4.320 0.007 0.000 0.278 183 A C -0.533 176.843 177.584 -0.348 0.000 1.269 183 A CA -0.148 51.688 52.037 -0.334 0.000 0.824 183 A CB -0.015 18.852 19.000 -0.223 0.000 1.238 183 A HN 0.100 nan 8.150 nan 0.000 0.507 184 Y N -1.612 118.583 120.300 -0.175 0.000 2.298 184 Y HA 0.391 4.945 4.550 0.007 0.000 0.329 184 Y C 1.703 177.591 175.900 -0.021 0.000 1.293 184 Y CA 0.264 58.330 58.100 -0.057 0.000 1.388 184 Y CB 0.693 39.125 38.460 -0.046 0.000 1.309 184 Y HN 0.666 nan 8.280 nan 0.000 0.544 185 A N 0.586 123.525 122.820 0.198 0.000 1.978 185 A HA -0.254 4.070 4.320 0.007 0.000 0.220 185 A C 2.010 179.643 177.584 0.081 0.000 1.170 185 A CA 1.966 54.072 52.037 0.114 0.000 0.636 185 A CB -0.819 18.243 19.000 0.103 0.000 0.810 185 A HN 0.966 nan 8.150 nan 0.000 0.448 186 E N 0.095 120.354 120.200 0.098 0.000 2.187 186 E HA -0.209 4.146 4.350 0.007 0.000 0.199 186 E C 1.502 178.133 176.600 0.052 0.000 1.004 186 E CA 1.627 58.071 56.400 0.072 0.000 0.813 186 E CB -0.270 29.489 29.700 0.098 0.000 0.736 186 E HN 0.852 nan 8.360 nan 0.000 0.468 187 I N -2.601 117.974 120.570 0.008 0.000 3.904 187 I HA 0.396 4.571 4.170 0.007 0.000 0.333 187 I C 0.454 176.532 176.117 -0.066 0.000 1.361 187 I CA -0.590 60.664 61.300 -0.077 0.000 1.116 187 I CB 0.442 38.251 38.000 -0.320 0.000 1.028 187 I HN -0.097 nan 8.210 nan 0.000 0.398 188 A N 1.962 124.775 122.820 -0.013 0.000 2.371 188 A HA 0.623 4.947 4.320 0.007 0.000 0.257 188 A C 0.092 177.667 177.584 -0.014 0.000 1.089 188 A CA -0.362 51.678 52.037 0.006 0.000 0.794 188 A CB 0.436 19.466 19.000 0.051 0.000 1.029 188 A HN 0.334 nan 8.150 nan 0.000 0.488 189 R N 1.630 122.112 120.500 -0.030 0.000 2.604 189 R HA 0.386 4.730 4.340 0.007 0.000 0.287 189 R C -2.294 174.016 176.300 0.017 0.000 0.970 189 R CA -2.345 53.725 56.100 -0.051 0.000 0.946 189 R CB 0.418 30.617 30.300 -0.167 0.000 1.127 189 R HN 0.397 nan 8.270 nan 0.000 0.473 190 P HA -0.091 nan 4.420 nan 0.000 0.221 190 P C -0.653 176.651 177.300 0.005 0.000 1.150 190 P CA 1.205 64.311 63.100 0.011 0.000 0.800 190 P CB 0.357 32.076 31.700 0.031 0.000 0.787 191 D N -3.940 116.469 120.400 0.016 0.000 2.713 191 D HA 0.062 4.707 4.640 0.007 0.000 0.306 191 D C -0.409 175.906 176.300 0.024 0.000 1.299 191 D CA -0.683 53.326 54.000 0.015 0.000 0.823 191 D CB -0.433 40.376 40.800 0.015 0.000 1.353 191 D HN -0.253 nan 8.370 nan 0.000 0.447 192 D N -0.790 119.624 120.400 0.024 0.000 2.392 192 D HA -0.104 4.541 4.640 0.007 0.000 0.228 192 D C 1.252 177.574 176.300 0.036 0.000 1.003 192 D CA 0.966 54.985 54.000 0.033 0.000 0.917 192 D CB -0.419 40.398 40.800 0.028 0.000 0.890 192 D HN 0.299 nan 8.370 nan 0.000 0.532 193 S N -0.681 115.039 115.700 0.033 0.000 2.496 193 S HA -0.010 4.465 4.470 0.007 0.000 0.224 193 S C 0.832 175.457 174.600 0.043 0.000 0.996 193 S CA -0.565 57.655 58.200 0.033 0.000 0.927 193 S CB -0.429 62.787 63.200 0.026 0.000 0.774 193 S HN 0.228 nan 8.310 nan 0.000 0.524 194 L N 3.352 124.606 121.223 0.053 0.000 2.334 194 L HA 0.381 4.726 4.340 0.007 0.000 0.286 194 L C 0.162 177.079 176.870 0.079 0.000 1.108 194 L CA -0.233 54.649 54.840 0.069 0.000 0.875 194 L CB 0.072 42.180 42.059 0.083 0.000 1.246 194 L HN 0.275 nan 8.230 nan 0.000 0.439 195 E N 6.357 126.599 120.200 0.070 0.000 2.493 195 E HA 0.057 4.411 4.350 0.007 0.000 0.255 195 E C -2.127 174.529 176.600 0.094 0.000 0.999 195 E CA -1.313 55.128 56.400 0.069 0.000 0.934 195 E CB 0.560 30.285 29.700 0.041 0.000 0.940 195 E HN 0.443 nan 8.360 nan 0.000 0.473 196 P HA -0.040 nan 4.420 nan 0.000 0.272 196 P C -0.061 177.316 177.300 0.128 0.000 1.230 196 P CA -0.169 63.015 63.100 0.139 0.000 0.788 196 P CB 0.372 32.145 31.700 0.121 0.000 0.949 197 F N 1.421 121.389 119.950 0.031 0.000 2.095 197 F HA -0.209 4.321 4.527 0.005 0.000 0.298 197 F C 1.934 177.702 175.800 -0.054 0.000 1.104 197 F CA 1.506 59.471 58.000 -0.059 0.000 1.232 197 F CB -0.649 38.207 39.000 -0.239 0.000 0.987 197 F HN 0.195 nan 8.300 nan 0.000 0.475 198 F N 1.334 121.191 119.950 -0.155 0.000 2.234 198 F HA -0.133 4.399 4.527 0.007 0.000 0.299 198 F C 1.945 177.621 175.800 -0.207 0.000 1.087 198 F CA 2.042 59.906 58.000 -0.227 0.000 1.340 198 F CB -0.653 38.315 39.000 -0.054 0.000 1.031 198 F HN 0.013 nan 8.300 nan 0.000 0.500 199 D N -1.094 119.300 120.400 -0.010 0.000 2.117 199 D HA -0.161 4.483 4.640 0.007 0.000 0.198 199 D C 2.370 178.569 176.300 -0.167 0.000 0.982 199 D CA 1.589 55.574 54.000 -0.025 0.000 0.828 199 D CB -0.157 40.673 40.800 0.051 0.000 0.967 199 D HN 0.135 nan 8.370 nan 0.000 0.464 200 S N 0.256 115.812 115.700 -0.241 0.000 2.356 200 S HA -0.126 4.348 4.470 0.007 0.000 0.223 200 S C 1.802 176.167 174.600 -0.391 0.000 1.032 200 S CA 0.388 58.425 58.200 -0.270 0.000 1.005 200 S CB -0.320 62.725 63.200 -0.258 0.000 0.867 200 S HN 0.184 nan 8.310 nan 0.000 0.449 201 L N 2.005 122.831 121.223 -0.661 0.000 1.990 201 L HA -0.094 4.251 4.340 0.007 0.000 0.213 201 L C 2.197 178.777 176.870 -0.483 0.000 1.072 201 L CA 1.746 56.176 54.840 -0.684 0.000 0.755 201 L CB -0.740 40.708 42.059 -1.018 0.000 0.889 201 L HN 0.143 nan 8.230 nan 0.000 0.432 202 V N -0.260 119.358 119.914 -0.493 0.000 2.358 202 V HA -0.277 3.847 4.120 0.007 0.000 0.246 202 V C 2.636 178.609 176.094 -0.201 0.000 1.047 202 V CA 2.071 64.188 62.300 -0.305 0.000 1.035 202 V CB -0.688 31.015 31.823 -0.201 0.000 0.658 202 V HN 0.540 nan 8.190 nan 0.000 0.452 203 K N -0.231 120.060 120.400 -0.181 0.000 2.097 203 K HA -0.177 4.147 4.320 0.007 0.000 0.205 203 K C 2.066 178.575 176.600 -0.153 0.000 1.050 203 K CA 1.454 57.660 56.287 -0.135 0.000 0.938 203 K CB -0.013 32.426 32.500 -0.101 0.000 0.718 203 K HN 0.511 nan 8.250 nan 0.000 0.442 204 Q N -0.025 119.670 119.800 -0.175 0.000 2.408 204 Q HA 0.007 4.351 4.340 0.007 0.000 0.205 204 Q C 0.435 176.332 176.000 -0.170 0.000 0.919 204 Q CA 0.766 56.476 55.803 -0.155 0.000 0.932 204 Q CB 0.959 29.615 28.738 -0.136 0.000 1.058 204 Q HN 0.390 nan 8.270 nan 0.000 0.517 205 T N -4.099 110.333 114.554 -0.204 0.000 2.693 205 T HA 0.281 4.636 4.350 0.007 0.000 0.278 205 T C -0.036 174.502 174.700 -0.269 0.000 0.994 205 T CA -0.736 61.257 62.100 -0.180 0.000 1.033 205 T CB 0.797 69.606 68.868 -0.098 0.000 1.342 205 T HN 0.018 nan 8.240 nan 0.000 0.538 206 H N -1.113 117.935 119.070 -0.037 0.000 2.549 206 H HA 0.499 5.060 4.556 0.008 0.000 0.279 206 H C 0.199 175.524 175.328 -0.005 0.000 1.018 206 H CA -0.242 55.797 56.048 -0.015 0.000 1.175 206 H CB 0.048 29.811 29.762 0.002 0.000 1.485 206 H HN 0.268 nan 8.280 nan 0.000 0.543 207 V N 3.348 123.290 119.914 0.046 0.000 2.540 207 V HA 0.012 4.136 4.120 0.007 0.000 0.297 207 V C -1.764 174.354 176.094 0.039 0.000 1.024 207 V CA -1.307 61.014 62.300 0.035 0.000 1.105 207 V CB 0.518 32.307 31.823 -0.057 0.000 0.938 207 V HN 0.201 nan 8.190 nan 0.000 0.482 208 P HA 0.029 nan 4.420 nan 0.000 0.268 208 P C -0.054 177.348 177.300 0.169 0.000 1.208 208 P CA -0.171 62.999 63.100 0.117 0.000 0.777 208 P CB 0.291 32.067 31.700 0.127 0.000 0.875 209 N N 2.734 121.543 118.700 0.182 0.000 3.103 209 N HA 0.218 4.962 4.740 0.007 0.000 0.305 209 N C -0.952 174.746 175.510 0.313 0.000 1.232 209 N CA 0.239 53.477 53.050 0.314 0.000 1.190 209 N CB -1.165 37.459 38.487 0.228 0.000 1.461 209 N HN 0.331 nan 8.380 nan 0.000 0.538 210 L N 1.438 122.880 121.223 0.365 0.000 2.672 210 L HA 0.580 4.925 4.340 0.007 0.000 0.256 210 L C -1.877 175.088 176.870 0.158 0.000 0.946 210 L CA -0.911 53.996 54.840 0.113 0.000 0.889 210 L CB 0.998 43.070 42.059 0.023 0.000 1.441 210 L HN 0.141 nan 8.230 nan 0.000 0.418 211 F N 1.212 121.073 119.950 -0.149 0.000 2.645 211 F HA 0.917 5.449 4.527 0.008 0.000 0.310 211 F C -1.061 174.646 175.800 -0.155 0.000 1.102 211 F CA -0.373 57.527 58.000 -0.167 0.000 0.952 211 F CB 1.757 40.578 39.000 -0.298 0.000 1.326 211 F HN 0.512 nan 8.300 nan 0.000 0.456 212 S N 1.841 117.558 115.700 0.028 0.000 2.549 212 S HA 0.864 5.338 4.470 0.007 0.000 0.280 212 S C -1.599 173.051 174.600 0.083 0.000 1.109 212 S CA -0.841 57.275 58.200 -0.140 0.000 0.905 212 S CB 1.922 64.882 63.200 -0.400 0.000 1.081 212 S HN 0.872 nan 8.310 nan 0.000 0.477 213 L N 1.774 123.021 121.223 0.040 0.000 2.385 213 L HA 0.575 4.919 4.340 0.007 0.000 0.273 213 L C -0.475 176.500 176.870 0.175 0.000 0.990 213 L CA -0.417 54.497 54.840 0.124 0.000 0.821 213 L CB 2.114 44.243 42.059 0.116 0.000 1.279 213 L HN 0.790 nan 8.230 nan 0.000 0.412 214 Q N 4.815 124.720 119.800 0.175 0.000 2.413 214 Q HA 0.480 4.825 4.340 0.007 0.000 0.258 214 Q C -1.667 174.285 176.000 -0.081 0.000 1.037 214 Q CA -0.543 55.340 55.803 0.133 0.000 0.764 214 Q CB 1.252 30.041 28.738 0.085 0.000 1.217 214 Q HN 0.626 nan 8.270 nan 0.000 0.490 215 L N 3.357 124.467 121.223 -0.188 0.000 2.275 215 L HA 0.468 4.813 4.340 0.007 0.000 0.288 215 L C -0.605 176.062 176.870 -0.338 0.000 1.046 215 L CA -0.825 53.691 54.840 -0.541 0.000 0.805 215 L CB 1.260 42.882 42.059 -0.728 0.000 1.193 215 L HN 0.666 nan 8.230 nan 0.000 0.426 216 c N 3.205 121.644 118.600 -0.269 0.000 2.258 216 c HA 0.498 5.073 4.570 0.007 0.000 0.321 216 c C 1.044 175.166 174.090 0.054 0.000 1.168 216 c CA -0.954 55.336 56.329 -0.064 0.000 1.531 216 c CB 0.158 42.645 42.510 -0.038 0.000 2.095 216 c HN 0.925 nan 8.230 nan 0.000 0.449 217 G N 1.814 110.638 108.800 0.040 0.000 2.432 217 G HA2 0.455 4.419 3.960 0.007 0.000 0.257 217 G HA3 0.455 4.419 3.960 0.007 0.000 0.257 217 G C 0.807 175.646 174.900 -0.102 0.000 1.238 217 G CA 0.239 45.362 45.100 0.038 0.000 0.838 217 G HN 0.960 nan 8.290 nan 0.000 0.547 218 A N 1.083 123.759 122.820 -0.239 0.000 2.014 218 A HA 0.400 4.725 4.320 0.007 0.000 0.218 218 A C 2.165 179.374 177.584 -0.625 0.000 1.163 218 A CA 1.722 53.431 52.037 -0.547 0.000 0.652 218 A CB -0.456 17.983 19.000 -0.935 0.000 0.808 218 A HN 2.289 nan 8.150 nan 0.000 0.449 219 G N -2.549 106.040 108.800 -0.350 0.000 2.194 219 G HA2 -0.187 3.778 3.960 0.007 0.000 0.236 219 G HA3 -0.187 3.778 3.960 0.007 0.000 0.236 219 G C 0.123 175.111 174.900 0.147 0.000 0.987 219 G CA 0.365 45.427 45.100 -0.062 0.000 0.635 219 G HN 1.398 nan 8.290 nan 0.000 0.520 220 F N -1.842 118.153 119.950 0.075 0.000 2.711 220 F HA 0.810 5.341 4.527 0.008 0.000 0.313 220 F C -2.895 172.914 175.800 0.015 0.000 1.141 220 F CA -2.994 55.035 58.000 0.048 0.000 0.941 220 F CB 0.105 39.128 39.000 0.037 0.000 1.349 220 F HN -0.051 nan 8.300 nan 0.000 0.464 221 P HA 0.397 nan 4.420 nan 0.000 0.271 221 P C -1.160 176.223 177.300 0.138 0.000 1.218 221 P CA -0.090 63.062 63.100 0.087 0.000 0.780 221 P CB 0.756 32.490 31.700 0.057 0.000 0.901 222 L N 2.849 124.099 121.223 0.045 0.000 2.349 222 L HA 0.376 4.721 4.340 0.007 0.000 0.278 222 L C 0.646 177.534 176.870 0.031 0.000 0.996 222 L CA -0.937 53.936 54.840 0.054 0.000 0.825 222 L CB 1.447 43.503 42.059 -0.005 0.000 1.243 222 L HN 0.421 nan 8.230 nan 0.000 0.412 223 N N 1.368 120.091 118.700 0.039 0.000 2.327 223 N HA 0.009 4.753 4.740 0.007 0.000 0.257 223 N C 0.666 176.180 175.510 0.007 0.000 1.281 223 N CA -0.469 52.591 53.050 0.016 0.000 0.942 223 N CB 0.421 38.917 38.487 0.015 0.000 1.199 223 N HN 0.619 nan 8.380 nan 0.000 0.532 224 Q N -0.436 119.360 119.800 -0.006 0.000 2.096 224 Q HA -0.199 4.145 4.340 0.007 0.000 0.204 224 Q C 1.360 177.360 176.000 0.001 0.000 0.982 224 Q CA 2.233 58.029 55.803 -0.011 0.000 0.850 224 Q CB -0.201 28.520 28.738 -0.027 0.000 0.901 224 Q HN 0.725 nan 8.270 nan 0.000 0.422 225 S N 0.620 116.322 115.700 0.003 0.000 2.348 225 S HA -0.171 4.303 4.470 0.007 0.000 0.221 225 S C 1.679 176.292 174.600 0.021 0.000 1.033 225 S CA 1.493 59.698 58.200 0.009 0.000 1.010 225 S CB -0.298 62.906 63.200 0.006 0.000 0.891 225 S HN 0.450 nan 8.310 nan 0.000 0.442 226 E N 0.515 120.731 120.200 0.028 0.000 2.085 226 E HA -0.117 4.238 4.350 0.007 0.000 0.194 226 E C 2.102 178.723 176.600 0.036 0.000 0.994 226 E CA 1.119 57.544 56.400 0.042 0.000 0.801 226 E CB -0.313 29.427 29.700 0.066 0.000 0.743 226 E HN 0.255 nan 8.360 nan 0.000 0.453 227 V N 1.123 121.053 119.914 0.028 0.000 2.594 227 V HA -0.191 3.933 4.120 0.007 0.000 0.253 227 V C 1.816 177.937 176.094 0.045 0.000 1.069 227 V CA 1.350 63.663 62.300 0.022 0.000 1.082 227 V CB -0.162 31.670 31.823 0.015 0.000 0.680 227 V HN 0.244 nan 8.190 nan 0.000 0.469 228 L N -0.331 120.925 121.223 0.054 0.000 2.270 228 L HA 0.121 4.465 4.340 0.007 0.000 0.210 228 L C 2.429 179.333 176.870 0.056 0.000 1.104 228 L CA 1.167 56.053 54.840 0.077 0.000 0.804 228 L CB -0.511 41.584 42.059 0.061 0.000 0.937 228 L HN 0.383 nan 8.230 nan 0.000 0.450 229 A N -1.452 121.391 122.820 0.037 0.000 2.220 229 A HA 0.082 4.406 4.320 0.007 0.000 0.211 229 A C 1.266 178.862 177.584 0.019 0.000 1.176 229 A CA 0.062 52.116 52.037 0.028 0.000 0.834 229 A CB 0.069 19.085 19.000 0.025 0.000 0.868 229 A HN 0.226 nan 8.150 nan 0.000 0.488 230 S N -0.108 115.603 115.700 0.018 0.000 2.584 230 S HA 0.446 4.920 4.470 0.007 0.000 0.273 230 S C -0.167 174.427 174.600 -0.011 0.000 1.311 230 S CA -0.370 57.835 58.200 0.009 0.000 1.034 230 S CB 0.859 64.066 63.200 0.011 0.000 0.939 230 S HN 0.191 nan 8.310 nan 0.000 0.513 231 V N 4.650 124.557 119.914 -0.012 0.000 2.455 231 V HA 0.374 4.499 4.120 0.007 0.000 0.273 231 V C 1.405 177.494 176.094 -0.008 0.000 1.045 231 V CA 0.404 62.690 62.300 -0.024 0.000 0.976 231 V CB 0.914 32.722 31.823 -0.025 0.000 0.993 231 V HN 1.108 nan 8.190 nan 0.000 0.475 232 G N 2.875 111.676 108.800 0.001 0.000 3.088 232 G HA2 0.565 4.529 3.960 0.007 0.000 0.217 232 G HA3 0.565 4.529 3.960 0.007 0.000 0.217 232 G C 0.534 175.473 174.900 0.065 0.000 1.159 232 G CA 0.556 45.723 45.100 0.112 0.000 0.760 232 G HN 1.284 nan 8.290 nan 0.000 0.550 233 G N -1.001 107.787 108.800 -0.020 0.000 2.325 233 G HA2 0.368 4.332 3.960 0.007 0.000 0.285 233 G HA3 0.368 4.332 3.960 0.007 0.000 0.285 233 G C -1.165 173.707 174.900 -0.047 0.000 1.303 233 G CA -0.150 44.909 45.100 -0.068 0.000 0.970 233 G HN 0.702 nan 8.290 nan 0.000 0.490 234 S N -0.540 115.140 115.700 -0.033 0.000 2.541 234 S HA 0.730 5.204 4.470 0.007 0.000 0.280 234 S C -0.495 174.128 174.600 0.038 0.000 1.112 234 S CA -0.421 57.783 58.200 0.006 0.000 0.925 234 S CB 1.790 65.001 63.200 0.019 0.000 1.067 234 S HN 0.989 nan 8.310 nan 0.000 0.479 235 M N 4.165 123.788 119.600 0.039 0.000 2.046 235 M HA 0.495 4.979 4.480 0.007 0.000 0.309 235 M C -1.859 174.479 176.300 0.064 0.000 0.935 235 M CA -0.675 54.654 55.300 0.048 0.000 0.915 235 M CB 0.290 32.882 32.600 -0.013 0.000 1.474 235 M HN 0.446 nan 8.290 nan 0.000 0.415 236 I N 6.485 127.102 120.570 0.078 0.000 2.297 236 I HA 0.282 4.457 4.170 0.007 0.000 0.291 236 I C -0.088 176.029 176.117 -0.000 0.000 1.033 236 I CA -0.518 60.778 61.300 -0.008 0.000 1.253 236 I CB 0.473 38.413 38.000 -0.101 0.000 1.396 236 I HN 0.632 nan 8.210 nan 0.000 0.476 237 I N 5.543 126.136 120.570 0.037 0.000 2.312 237 I HA 0.295 4.469 4.170 0.007 0.000 0.291 237 I C 1.257 177.423 176.117 0.082 0.000 1.031 237 I CA 0.164 61.558 61.300 0.156 0.000 1.293 237 I CB 0.536 38.646 38.000 0.184 0.000 1.403 237 I HN 0.895 nan 8.210 nan 0.000 0.484 238 G N 4.431 113.322 108.800 0.152 0.000 2.157 238 G HA2 -0.099 3.865 3.960 0.007 0.000 0.239 238 G HA3 -0.099 3.865 3.960 0.007 0.000 0.239 238 G C 0.343 175.197 174.900 -0.076 0.000 0.982 238 G CA -0.093 45.066 45.100 0.097 0.000 0.650 238 G HN 1.176 nan 8.290 nan 0.000 0.527 239 G N -1.267 107.337 108.800 -0.326 0.000 2.488 239 G HA2 0.617 4.582 3.960 0.007 0.000 0.301 239 G HA3 0.617 4.582 3.960 0.007 0.000 0.301 239 G C -1.492 173.156 174.900 -0.419 0.000 1.339 239 G CA -0.502 44.309 45.100 -0.483 0.000 0.803 239 G HN 0.762 nan 8.290 nan 0.000 0.482 240 I N 1.254 121.704 120.570 -0.201 0.000 2.418 240 I HA 0.294 4.468 4.170 0.007 0.000 0.287 240 I C -1.189 174.965 176.117 0.061 0.000 1.008 240 I CA -0.637 60.649 61.300 -0.023 0.000 1.104 240 I CB 2.095 40.075 38.000 -0.034 0.000 1.264 240 I HN 0.356 nan 8.210 nan 0.000 0.438 241 D N 5.836 126.334 120.400 0.164 0.000 2.317 241 D HA 0.144 4.788 4.640 0.007 0.000 0.234 241 D C 0.900 177.205 176.300 0.008 0.000 1.112 241 D CA -0.253 53.841 54.000 0.155 0.000 0.840 241 D CB 0.900 41.803 40.800 0.173 0.000 1.078 241 D HN 0.525 nan 8.370 nan 0.000 0.486 242 H N 1.808 120.990 119.070 0.186 0.000 2.545 242 H HA -0.081 4.480 4.556 0.008 0.000 0.282 242 H C 1.808 176.974 175.328 -0.269 0.000 1.020 242 H CA 0.832 56.862 56.048 -0.030 0.000 1.243 242 H CB 0.278 30.013 29.762 -0.045 0.000 1.377 242 H HN 0.391 nan 8.280 nan 0.000 0.581 243 S N 0.340 116.000 115.700 -0.068 0.000 2.527 243 S HA 0.025 4.500 4.470 0.007 0.000 0.222 243 S C 1.804 176.307 174.600 -0.161 0.000 0.985 243 S CA 0.009 58.144 58.200 -0.109 0.000 0.921 243 S CB -0.373 62.797 63.200 -0.050 0.000 0.772 243 S HN 0.280 nan 8.310 nan 0.000 0.529 244 L N 0.565 121.643 121.223 -0.242 0.000 2.591 244 L HA 0.329 4.674 4.340 0.007 0.000 0.228 244 L C 0.312 177.076 176.870 -0.176 0.000 1.133 244 L CA -0.239 54.405 54.840 -0.327 0.000 0.880 244 L CB -0.479 41.142 42.059 -0.730 0.000 1.033 244 L HN 0.583 nan 8.230 nan 0.000 0.450 245 Y N -2.464 117.717 120.300 -0.199 0.000 2.625 245 Y HA 0.670 5.225 4.550 0.007 0.000 0.338 245 Y C -0.418 175.502 175.900 0.033 0.000 1.123 245 Y CA -1.556 56.528 58.100 -0.027 0.000 1.046 245 Y CB 0.917 39.435 38.460 0.096 0.000 1.299 245 Y HN -0.092 nan 8.280 nan 0.000 0.464 246 T N -0.769 113.889 114.554 0.172 0.000 2.924 246 T HA 0.807 5.161 4.350 0.007 0.000 0.291 246 T C 0.366 175.197 174.700 0.219 0.000 1.045 246 T CA -0.249 61.890 62.100 0.066 0.000 1.015 246 T CB 1.092 69.993 68.868 0.055 0.000 1.103 246 T HN 2.347 nan 8.240 nan 0.000 0.496 247 G N 1.474 110.361 108.800 0.145 0.000 2.642 247 G HA2 -0.042 3.922 3.960 0.007 0.000 0.231 247 G HA3 -0.042 3.922 3.960 0.007 0.000 0.231 247 G C -0.221 174.850 174.900 0.285 0.000 1.338 247 G CA -0.310 44.905 45.100 0.191 0.000 0.883 247 G HN 1.235 nan 8.290 nan 0.000 0.570 248 S N -0.740 115.106 115.700 0.243 0.000 2.654 248 S HA 0.679 5.154 4.470 0.007 0.000 0.283 248 S C 0.392 175.046 174.600 0.090 0.000 1.180 248 S CA -0.550 57.746 58.200 0.159 0.000 1.021 248 S CB 1.454 64.668 63.200 0.023 0.000 1.018 248 S HN 0.644 nan 8.310 nan 0.000 0.532 249 L N 1.712 122.860 121.223 -0.125 0.000 2.292 249 L HA 0.431 4.775 4.340 0.007 0.000 0.284 249 L C -1.202 175.343 176.870 -0.541 0.000 1.065 249 L CA -0.297 54.330 54.840 -0.354 0.000 0.806 249 L CB 0.716 42.487 42.059 -0.480 0.000 1.175 249 L HN 0.649 nan 8.230 nan 0.000 0.431 250 W N 2.473 123.378 121.300 -0.658 0.000 2.632 250 W HA 0.471 5.135 4.660 0.007 0.000 0.328 250 W C -0.804 175.109 176.519 -1.010 0.000 1.044 250 W CA -0.250 56.566 57.345 -0.881 0.000 1.225 250 W CB 1.257 29.870 29.460 -1.412 0.000 1.396 250 W HN 0.193 nan 8.180 nan 0.000 0.499 251 Y N 1.368 121.475 120.300 -0.322 0.000 2.409 251 Y HA 0.552 5.107 4.550 0.007 0.000 0.339 251 Y C 0.535 176.583 175.900 0.247 0.000 1.033 251 Y CA -0.817 57.249 58.100 -0.056 0.000 1.094 251 Y CB 2.188 40.604 38.460 -0.073 0.000 1.210 251 Y HN 0.151 nan 8.280 nan 0.000 0.456 252 T N 4.464 119.327 114.554 0.516 0.000 2.856 252 T HA 0.519 4.873 4.350 0.007 0.000 0.283 252 T C -2.863 172.015 174.700 0.297 0.000 1.008 252 T CA -2.639 59.745 62.100 0.474 0.000 0.997 252 T CB 1.108 70.227 68.868 0.420 0.000 0.992 252 T HN 0.244 nan 8.240 nan 0.000 0.454 253 P HA 0.293 nan 4.420 nan 0.000 0.271 253 P C -0.557 176.850 177.300 0.178 0.000 1.218 253 P CA -0.221 62.982 63.100 0.172 0.000 0.780 253 P CB 0.331 32.114 31.700 0.139 0.000 0.901 254 I N 3.490 124.165 120.570 0.175 0.000 2.322 254 I HA 0.145 4.320 4.170 0.007 0.000 0.292 254 I C 1.981 178.203 176.117 0.175 0.000 1.060 254 I CA -0.084 61.346 61.300 0.217 0.000 1.309 254 I CB 0.517 38.675 38.000 0.263 0.000 1.415 254 I HN 0.442 nan 8.210 nan 0.000 0.492 255 R N 5.431 126.047 120.500 0.193 0.000 2.083 255 R HA -0.047 4.297 4.340 0.007 0.000 0.237 255 R C 0.784 177.164 176.300 0.133 0.000 1.137 255 R CA 1.474 57.672 56.100 0.163 0.000 0.951 255 R CB 0.270 30.686 30.300 0.193 0.000 0.851 255 R HN 0.574 nan 8.270 nan 0.000 0.434 256 R N -0.243 120.374 120.500 0.196 0.000 2.668 256 R HA 0.135 4.479 4.340 0.007 0.000 0.272 256 R C -1.614 174.795 176.300 0.183 0.000 1.019 256 R CA -0.490 55.674 56.100 0.105 0.000 0.894 256 R CB 1.739 32.032 30.300 -0.012 0.000 1.228 256 R HN 0.030 nan 8.270 nan 0.000 0.460 257 E N 4.384 124.527 120.200 -0.095 0.000 1.924 257 E HA 0.123 4.478 4.350 0.007 0.000 0.261 257 E C -0.317 176.222 176.600 -0.102 0.000 1.088 257 E CA -0.077 56.034 56.400 -0.481 0.000 0.909 257 E CB 0.356 29.364 29.700 -1.152 0.000 1.112 257 E HN 0.494 nan 8.360 nan 0.000 0.425 258 W N 1.917 123.174 121.300 -0.072 0.000 4.757 258 W HA 0.194 4.857 4.660 0.006 0.000 0.172 258 W C -0.375 176.123 176.519 -0.034 0.000 3.206 258 W CA -0.226 57.094 57.345 -0.041 0.000 1.735 258 W CB -0.437 28.974 29.460 -0.082 0.000 1.720 258 W HN 0.091 nan 8.180 nan 0.000 0.705 259 Y N 0.516 120.596 120.300 -0.367 0.000 2.344 259 Y HA 0.360 4.916 4.550 0.008 0.000 0.330 259 Y C -0.180 175.618 175.900 -0.171 0.000 1.330 259 Y CA -0.527 57.340 58.100 -0.388 0.000 1.479 259 Y CB 0.148 38.221 38.460 -0.645 0.000 1.428 259 Y HN -0.172 nan 8.280 nan 0.000 0.544 260 Y N 0.984 121.468 120.300 0.306 0.000 2.632 260 Y HA 0.123 4.678 4.550 0.007 0.000 0.336 260 Y C 0.334 176.373 175.900 0.232 0.000 1.237 260 Y CA -0.365 57.935 58.100 0.333 0.000 1.595 260 Y CB -0.147 38.537 38.460 0.373 0.000 1.508 260 Y HN 0.412 nan 8.280 nan 0.000 0.480 261 E N 2.913 123.303 120.200 0.316 0.000 2.313 261 E HA 0.464 4.819 4.350 0.007 0.000 0.276 261 E C -0.772 175.979 176.600 0.253 0.000 1.031 261 E CA -0.565 55.990 56.400 0.259 0.000 0.857 261 E CB 0.868 30.797 29.700 0.383 0.000 1.040 261 E HN 0.414 nan 8.360 nan 0.000 0.408 262 V N 1.518 121.547 119.914 0.191 0.000 3.156 262 V HA 0.638 4.763 4.120 0.007 0.000 0.311 262 V C -0.487 175.682 176.094 0.125 0.000 1.208 262 V CA -1.029 61.367 62.300 0.160 0.000 1.063 262 V CB 1.635 33.542 31.823 0.140 0.000 1.098 262 V HN 0.639 nan 8.190 nan 0.000 0.452 263 I N 1.547 122.173 120.570 0.093 0.000 2.410 263 I HA 0.481 4.655 4.170 0.007 0.000 0.286 263 I C -0.768 175.366 176.117 0.028 0.000 1.009 263 I CA -0.405 60.945 61.300 0.082 0.000 1.111 263 I CB 1.825 39.882 38.000 0.095 0.000 1.262 263 I HN 0.502 nan 8.210 nan 0.000 0.443 264 I N 6.676 127.269 120.570 0.038 0.000 2.371 264 I HA 0.104 4.278 4.170 0.007 0.000 0.290 264 I C 1.156 177.321 176.117 0.081 0.000 1.028 264 I CA -0.202 61.091 61.300 -0.012 0.000 1.345 264 I CB 1.591 39.566 38.000 -0.041 0.000 1.407 264 I HN 0.495 nan 8.210 nan 0.000 0.501 265 V N 2.945 122.877 119.914 0.031 0.000 3.661 265 V HA 0.403 4.528 4.120 0.007 0.000 0.271 265 V C 0.501 176.636 176.094 0.068 0.000 1.315 265 V CA 0.077 62.422 62.300 0.073 0.000 1.072 265 V CB -0.126 31.709 31.823 0.021 0.000 0.830 265 V HN 0.878 nan 8.190 nan 0.000 0.443 266 R N -0.434 120.048 120.500 -0.031 0.000 2.664 266 R HA 0.655 5.000 4.340 0.007 0.000 0.260 266 R C -2.530 173.611 176.300 -0.266 0.000 1.062 266 R CA -0.354 55.656 56.100 -0.150 0.000 0.902 266 R CB 2.531 32.523 30.300 -0.513 0.000 1.258 266 R HN 0.048 nan 8.270 nan 0.000 0.465 267 V N 2.545 122.255 119.914 -0.340 0.000 2.709 267 V HA 0.498 4.622 4.120 0.007 0.000 0.308 267 V C -0.796 175.215 176.094 -0.138 0.000 1.062 267 V CA -0.733 61.376 62.300 -0.319 0.000 0.901 267 V CB 2.057 33.511 31.823 -0.615 0.000 1.003 267 V HN 0.791 nan 8.190 nan 0.000 0.425 268 E N 4.032 124.200 120.200 -0.054 0.000 2.288 268 E HA 0.622 4.977 4.350 0.007 0.000 0.268 268 E C -1.520 175.074 176.600 -0.010 0.000 0.885 268 E CA -0.855 55.535 56.400 -0.018 0.000 0.767 268 E CB 2.713 32.435 29.700 0.037 0.000 1.220 268 E HN 0.370 nan 8.360 nan 0.000 0.427 269 I N 3.116 123.687 120.570 0.002 0.000 2.420 269 I HA 0.204 4.378 4.170 0.007 0.000 0.282 269 I C -0.243 175.900 176.117 0.043 0.000 1.019 269 I CA -0.668 60.647 61.300 0.026 0.000 1.130 269 I CB 0.703 38.711 38.000 0.013 0.000 1.262 269 I HN 0.593 nan 8.210 nan 0.000 0.454 270 N N 5.068 123.809 118.700 0.069 0.000 2.727 270 N HA -0.206 4.538 4.740 0.007 0.000 0.249 270 N C 1.217 176.753 175.510 0.043 0.000 1.048 270 N CA 1.386 54.477 53.050 0.068 0.000 0.714 270 N CB -0.752 37.779 38.487 0.074 0.000 0.959 270 N HN 1.114 nan 8.380 nan 0.000 0.544 271 G N -1.114 107.706 108.800 0.035 0.000 2.234 271 G HA2 -0.386 3.578 3.960 0.007 0.000 0.260 271 G HA3 -0.386 3.578 3.960 0.007 0.000 0.260 271 G C -0.037 174.865 174.900 0.003 0.000 0.987 271 G CA 0.697 45.810 45.100 0.022 0.000 0.625 271 G HN 0.716 nan 8.290 nan 0.000 0.532 272 Q N 1.071 120.872 119.800 0.002 0.000 2.294 272 Q HA 0.443 4.787 4.340 0.007 0.000 0.257 272 Q C -0.400 175.586 176.000 -0.023 0.000 0.955 272 Q CA -0.631 55.165 55.803 -0.011 0.000 0.936 272 Q CB 0.610 29.345 28.738 -0.006 0.000 1.188 272 Q HN 0.217 nan 8.270 nan 0.000 0.420 273 D N 3.679 124.056 120.400 -0.039 0.000 2.450 273 D HA -0.090 4.555 4.640 0.007 0.000 0.247 273 D C 0.659 176.948 176.300 -0.018 0.000 1.162 273 D CA 0.031 54.002 54.000 -0.049 0.000 0.879 273 D CB 0.933 41.694 40.800 -0.066 0.000 1.163 273 D HN 0.630 nan 8.370 nan 0.000 0.472 274 L N 4.239 125.465 121.223 0.005 0.000 2.275 274 L HA -0.021 4.323 4.340 0.007 0.000 0.215 274 L C 1.472 178.377 176.870 0.058 0.000 1.119 274 L CA 1.196 56.060 54.840 0.041 0.000 0.790 274 L CB -0.728 41.380 42.059 0.081 0.000 0.919 274 L HN 0.762 nan 8.230 nan 0.000 0.443 275 K N -0.570 119.864 120.400 0.057 0.000 3.117 275 K HA -0.226 4.098 4.320 0.007 0.000 0.269 275 K C -0.215 176.383 176.600 -0.005 0.000 1.098 275 K CA 0.537 56.834 56.287 0.017 0.000 0.785 275 K CB -1.008 31.485 32.500 -0.011 0.000 1.242 275 K HN 0.356 nan 8.250 nan 0.000 0.491 276 M N 0.262 119.862 119.600 0.001 0.000 2.528 276 M HA 0.174 4.658 4.480 0.007 0.000 0.318 276 M C 0.240 176.362 176.300 -0.297 0.000 1.195 276 M CA -0.824 54.381 55.300 -0.159 0.000 1.000 276 M CB 0.885 33.352 32.600 -0.222 0.000 1.615 276 M HN 0.033 nan 8.290 nan 0.000 0.469 277 D N 1.272 121.506 120.400 -0.276 0.000 2.434 277 D HA -0.015 4.630 4.640 0.007 0.000 0.252 277 D C 1.126 177.165 176.300 -0.435 0.000 1.185 277 D CA -0.150 53.701 54.000 -0.249 0.000 0.886 277 D CB 0.972 41.666 40.800 -0.177 0.000 1.148 277 D HN 0.849 nan 8.370 nan 0.000 0.483 278 c N 3.794 122.191 118.600 -0.339 0.000 2.400 278 c HA -0.073 4.502 4.570 0.007 0.000 0.291 278 c C 2.217 176.173 174.090 -0.223 0.000 1.372 278 c CA 0.139 56.261 56.329 -0.345 0.000 1.800 278 c CB -0.776 41.733 42.510 -0.001 0.000 1.869 278 c HN 0.660 nan 8.230 nan 0.000 0.533 279 K N 0.747 121.059 120.400 -0.147 0.000 2.147 279 K HA -0.108 4.216 4.320 0.007 0.000 0.205 279 K C 2.283 178.862 176.600 -0.035 0.000 1.049 279 K CA 1.530 57.805 56.287 -0.020 0.000 0.936 279 K CB -0.108 32.400 32.500 0.013 0.000 0.722 279 K HN 0.565 nan 8.250 nan 0.000 0.446 280 E N -0.149 119.934 120.200 -0.196 0.000 2.153 280 E HA -0.205 4.149 4.350 0.007 0.000 0.194 280 E C 1.794 178.409 176.600 0.025 0.000 0.988 280 E CA 1.302 57.619 56.400 -0.139 0.000 0.811 280 E CB -0.238 29.318 29.700 -0.239 0.000 0.746 280 E HN 0.568 nan 8.360 nan 0.000 0.466 281 Y N 0.745 121.072 120.300 0.044 0.000 2.421 281 Y HA -0.057 4.497 4.550 0.007 0.000 0.292 281 Y C 1.361 177.287 175.900 0.044 0.000 1.136 281 Y CA 0.282 58.402 58.100 0.033 0.000 1.255 281 Y CB 0.151 38.616 38.460 0.008 0.000 0.991 281 Y HN 0.010 nan 8.280 nan 0.000 0.552 282 N N -0.929 117.896 118.700 0.208 0.000 2.416 282 N HA -0.001 4.744 4.740 0.007 0.000 0.267 282 N C -1.251 174.345 175.510 0.142 0.000 1.294 282 N CA -0.089 53.059 53.050 0.163 0.000 0.891 282 N CB 0.262 38.857 38.487 0.181 0.000 1.238 282 N HN 0.202 nan 8.380 nan 0.000 0.508 283 Y N 2.830 123.088 120.300 -0.070 0.000 2.385 283 Y HA 0.183 4.738 4.550 0.008 0.000 0.341 283 Y C 0.575 176.338 175.900 -0.229 0.000 0.965 283 Y CA -1.176 56.750 58.100 -0.289 0.000 1.180 283 Y CB 0.570 38.843 38.460 -0.312 0.000 1.139 283 Y HN -0.001 nan 8.280 nan 0.000 0.502 284 D N 3.850 123.826 120.400 -0.705 0.000 2.349 284 D HA 0.106 4.750 4.640 0.007 0.000 0.214 284 D C -0.549 175.770 176.300 0.032 0.000 1.063 284 D CA 0.099 53.797 54.000 -0.504 0.000 0.847 284 D CB 0.066 40.619 40.800 -0.411 0.000 0.933 284 D HN 0.634 nan 8.370 nan 0.000 0.513 285 K N -2.474 117.923 120.400 -0.004 0.000 2.685 285 K HA 0.532 4.857 4.320 0.007 0.000 0.290 285 K C -1.663 174.937 176.600 0.000 0.000 1.018 285 K CA -0.859 55.480 56.287 0.087 0.000 0.860 285 K CB 0.839 33.403 32.500 0.107 0.000 1.498 285 K HN -0.182 nan 8.250 nan 0.000 0.390 286 S N 1.002 116.720 115.700 0.030 0.000 2.594 286 S HA 0.662 5.136 4.470 0.007 0.000 0.296 286 S C -0.624 173.974 174.600 -0.003 0.000 1.124 286 S CA -0.860 57.342 58.200 0.005 0.000 1.011 286 S CB 0.614 63.843 63.200 0.047 0.000 1.016 286 S HN 0.576 nan 8.310 nan 0.000 0.485 287 I N -0.615 119.928 120.570 -0.044 0.000 2.934 287 I HA 0.785 4.959 4.170 0.007 0.000 0.306 287 I C -1.205 174.964 176.117 0.087 0.000 1.110 287 I CA -1.279 60.022 61.300 0.001 0.000 1.019 287 I CB 1.839 39.738 38.000 -0.170 0.000 1.227 287 I HN 0.246 nan 8.210 nan 0.000 0.434 288 V N 2.913 122.948 119.914 0.203 0.000 2.364 288 V HA 0.364 4.489 4.120 0.007 0.000 0.272 288 V C -0.835 175.420 176.094 0.268 0.000 1.036 288 V CA 0.111 62.553 62.300 0.237 0.000 0.880 288 V CB 0.798 32.770 31.823 0.249 0.000 0.991 288 V HN 0.733 nan 8.190 nan 0.000 0.460 289 D N 2.995 123.503 120.400 0.180 0.000 2.421 289 D HA 0.222 4.867 4.640 0.007 0.000 0.254 289 D C 1.027 177.391 176.300 0.106 0.000 1.238 289 D CA -0.152 53.932 54.000 0.139 0.000 0.919 289 D CB 1.899 42.746 40.800 0.078 0.000 1.152 289 D HN 0.476 nan 8.370 nan 0.000 0.552 290 S N 1.276 117.030 115.700 0.090 0.000 2.515 290 S HA 0.032 4.506 4.470 0.007 0.000 0.231 290 S C 1.754 176.381 174.600 0.045 0.000 0.987 290 S CA 0.485 58.725 58.200 0.067 0.000 0.936 290 S CB 0.137 63.348 63.200 0.018 0.000 0.766 290 S HN 0.389 nan 8.310 nan 0.000 0.528 291 G N 0.315 109.126 108.800 0.018 0.000 3.088 291 G HA2 0.319 4.283 3.960 0.007 0.000 0.212 291 G HA3 0.319 4.283 3.960 0.007 0.000 0.212 291 G C 0.022 174.914 174.900 -0.013 0.000 1.173 291 G CA -0.010 45.072 45.100 -0.029 0.000 0.779 291 G HN 0.474 nan 8.290 nan 0.000 0.540 292 T N -0.448 114.120 114.554 0.023 0.000 2.848 292 T HA 0.364 4.719 4.350 0.007 0.000 0.285 292 T C 1.113 175.840 174.700 0.044 0.000 0.995 292 T CA -0.411 61.703 62.100 0.022 0.000 0.970 292 T CB 2.085 70.961 68.868 0.013 0.000 0.976 292 T HN -0.059 nan 8.240 nan 0.000 0.441 293 T N 2.969 117.546 114.554 0.039 0.000 2.668 293 T HA -0.015 4.340 4.350 0.007 0.000 0.262 293 T C 1.129 175.856 174.700 0.044 0.000 1.045 293 T CA 1.024 63.156 62.100 0.053 0.000 1.152 293 T CB -0.118 68.774 68.868 0.040 0.000 0.864 293 T HN 0.431 nan 8.240 nan 0.000 0.419 294 N N 1.318 120.026 118.700 0.014 0.000 2.381 294 N HA 0.323 5.067 4.740 0.007 0.000 0.254 294 N C -0.634 174.874 175.510 -0.003 0.000 1.264 294 N CA -0.622 52.423 53.050 -0.009 0.000 0.942 294 N CB 0.206 38.664 38.487 -0.048 0.000 1.190 294 N HN 0.120 nan 8.380 nan 0.000 0.495 295 L N 0.922 122.133 121.223 -0.019 0.000 2.278 295 L HA 0.319 4.663 4.340 0.007 0.000 0.287 295 L C -0.263 176.593 176.870 -0.024 0.000 1.072 295 L CA -0.007 54.828 54.840 -0.007 0.000 0.819 295 L CB -0.013 42.039 42.059 -0.011 0.000 1.176 295 L HN 0.338 nan 8.230 nan 0.000 0.435 296 R N 5.971 126.459 120.500 -0.021 0.000 2.393 296 R HA 0.696 5.040 4.340 0.007 0.000 0.310 296 R C -1.223 175.075 176.300 -0.004 0.000 0.968 296 R CA -0.738 55.341 56.100 -0.036 0.000 0.867 296 R CB 1.417 31.679 30.300 -0.062 0.000 1.124 296 R HN 0.627 nan 8.270 nan 0.000 0.450 297 L N 3.636 124.881 121.223 0.037 0.000 2.362 297 L HA 0.513 4.857 4.340 0.007 0.000 0.271 297 L C -2.326 174.598 176.870 0.091 0.000 1.002 297 L CA -2.766 52.131 54.840 0.094 0.000 0.818 297 L CB 2.155 44.330 42.059 0.192 0.000 1.298 297 L HN 0.266 nan 8.230 nan 0.000 0.420 298 P HA -0.036 nan 4.420 nan 0.000 0.266 298 P C 0.327 177.714 177.300 0.146 0.000 1.193 298 P CA 0.016 63.169 63.100 0.087 0.000 0.770 298 P CB 0.664 32.444 31.700 0.133 0.000 0.836 299 K N 3.382 123.853 120.400 0.119 0.000 2.049 299 K HA -0.299 4.026 4.320 0.007 0.000 0.219 299 K C 1.425 178.140 176.600 0.191 0.000 1.056 299 K CA 2.217 58.594 56.287 0.150 0.000 0.946 299 K CB -0.179 32.386 32.500 0.108 0.000 0.723 299 K HN 0.296 nan 8.250 nan 0.000 0.453 300 K N -0.158 120.327 120.400 0.141 0.000 2.148 300 K HA -0.086 4.239 4.320 0.007 0.000 0.204 300 K C 2.004 178.671 176.600 0.112 0.000 1.050 300 K CA 1.326 57.674 56.287 0.101 0.000 0.942 300 K CB 0.069 32.597 32.500 0.047 0.000 0.724 300 K HN 0.030 nan 8.250 nan 0.000 0.446 301 V N 0.900 120.907 119.914 0.155 0.000 2.379 301 V HA -0.211 3.913 4.120 0.007 0.000 0.245 301 V C 1.910 178.096 176.094 0.153 0.000 1.044 301 V CA 1.466 63.871 62.300 0.176 0.000 1.036 301 V CB -0.496 31.470 31.823 0.238 0.000 0.664 301 V HN 0.210 nan 8.190 nan 0.000 0.453 302 F N 1.524 121.511 119.950 0.061 0.000 2.095 302 F HA -0.202 4.330 4.527 0.008 0.000 0.298 302 F C 2.372 178.204 175.800 0.054 0.000 1.104 302 F CA 2.183 60.218 58.000 0.059 0.000 1.232 302 F CB -0.302 38.734 39.000 0.059 0.000 0.987 302 F HN 0.209 nan 8.300 nan 0.000 0.475 303 E N 0.142 120.364 120.200 0.036 0.000 2.085 303 E HA -0.221 4.133 4.350 0.007 0.000 0.194 303 E C 2.357 178.871 176.600 -0.143 0.000 0.994 303 E CA 1.189 57.543 56.400 -0.077 0.000 0.801 303 E CB -0.465 29.264 29.700 0.049 0.000 0.743 303 E HN 0.514 nan 8.360 nan 0.000 0.453 304 A N 1.300 124.078 122.820 -0.070 0.000 1.898 304 A HA -0.044 4.280 4.320 0.007 0.000 0.216 304 A C 2.369 179.889 177.584 -0.106 0.000 1.181 304 A CA 1.517 53.515 52.037 -0.065 0.000 0.620 304 A CB -0.592 18.407 19.000 -0.001 0.000 0.819 304 A HN 0.289 nan 8.150 nan 0.000 0.442 305 A N -0.502 122.248 122.820 -0.117 0.000 1.877 305 A HA -0.013 4.312 4.320 0.007 0.000 0.216 305 A C 2.222 179.683 177.584 -0.205 0.000 1.186 305 A CA 1.806 53.766 52.037 -0.128 0.000 0.620 305 A CB -0.979 17.964 19.000 -0.094 0.000 0.822 305 A HN 0.382 nan 8.150 nan 0.000 0.443 306 V N 0.335 120.024 119.914 -0.374 0.000 2.343 306 V HA -0.273 3.851 4.120 0.007 0.000 0.247 306 V C 2.550 178.365 176.094 -0.465 0.000 1.051 306 V CA 2.394 64.414 62.300 -0.468 0.000 1.036 306 V CB -0.648 30.770 31.823 -0.676 0.000 0.654 306 V HN 0.704 nan 8.190 nan 0.000 0.451 307 K N -0.147 120.050 120.400 -0.338 0.000 2.057 307 K HA -0.208 4.117 4.320 0.007 0.000 0.207 307 K C 2.460 178.932 176.600 -0.214 0.000 1.049 307 K CA 1.850 57.976 56.287 -0.268 0.000 0.931 307 K CB -0.286 32.109 32.500 -0.175 0.000 0.714 307 K HN 0.406 nan 8.250 nan 0.000 0.440 308 S N 0.294 115.898 115.700 -0.160 0.000 2.387 308 S HA -0.027 4.448 4.470 0.007 0.000 0.226 308 S C 1.870 176.422 174.600 -0.081 0.000 1.026 308 S CA 0.790 58.931 58.200 -0.098 0.000 0.972 308 S CB -0.181 62.982 63.200 -0.062 0.000 0.814 308 S HN 0.346 nan 8.310 nan 0.000 0.477 309 I N 0.964 121.474 120.570 -0.101 0.000 2.315 309 I HA -0.127 4.047 4.170 0.007 0.000 0.248 309 I C 2.516 178.605 176.117 -0.046 0.000 1.117 309 I CA 1.043 62.348 61.300 0.007 0.000 1.404 309 I CB -0.216 37.851 38.000 0.112 0.000 1.071 309 I HN 0.236 nan 8.210 nan 0.000 0.419 310 K N 0.962 121.161 120.400 -0.334 0.000 2.057 310 K HA -0.140 4.185 4.320 0.007 0.000 0.207 310 K C 2.291 178.832 176.600 -0.098 0.000 1.049 310 K CA 1.524 57.613 56.287 -0.329 0.000 0.931 310 K CB -0.257 31.901 32.500 -0.569 0.000 0.714 310 K HN 0.298 nan 8.250 nan 0.000 0.440 311 A N 1.396 124.153 122.820 -0.107 0.000 1.902 311 A HA -0.127 4.197 4.320 0.007 0.000 0.217 311 A C 2.346 179.918 177.584 -0.020 0.000 1.181 311 A CA 1.887 53.890 52.037 -0.056 0.000 0.623 311 A CB -0.695 18.269 19.000 -0.060 0.000 0.818 311 A HN 0.344 nan 8.150 nan 0.000 0.443 312 A N 0.027 122.847 122.820 -0.000 0.000 1.969 312 A HA -0.008 4.317 4.320 0.007 0.000 0.218 312 A C 2.149 179.741 177.584 0.014 0.000 1.169 312 A CA 1.959 54.011 52.037 0.025 0.000 0.635 312 A CB -0.627 18.414 19.000 0.068 0.000 0.810 312 A HN 1.042 nan 8.150 nan 0.000 0.445 313 S N -0.205 115.503 115.700 0.013 0.000 2.582 313 S HA 0.102 4.576 4.470 0.007 0.000 0.234 313 S C 1.331 175.941 174.600 0.016 0.000 0.961 313 S CA 0.588 58.753 58.200 -0.059 0.000 0.953 313 S CB -0.408 62.666 63.200 -0.211 0.000 0.800 313 S HN 0.761 nan 8.310 nan 0.000 0.471 314 S N 1.929 117.638 115.700 0.014 0.000 2.493 314 S HA -0.177 4.298 4.470 0.007 0.000 0.243 314 S C 1.852 176.440 174.600 -0.021 0.000 0.991 314 S CA 1.404 59.609 58.200 0.008 0.000 0.957 314 S CB -1.542 61.652 63.200 -0.010 0.000 0.756 314 S HN 0.783 nan 8.310 nan 0.000 0.521 315 T N -1.381 113.154 114.554 -0.033 0.000 3.051 315 T HA 0.139 4.494 4.350 0.007 0.000 0.269 315 T C 0.376 175.031 174.700 -0.076 0.000 1.127 315 T CA 0.446 62.518 62.100 -0.046 0.000 1.107 315 T CB -0.333 68.511 68.868 -0.040 0.000 0.898 315 T HN 0.587 nan 8.240 nan 0.000 0.517 316 E N 0.432 120.567 120.200 -0.109 0.000 2.272 316 E HA 0.514 4.868 4.350 0.007 0.000 0.269 316 E C -1.288 175.048 176.600 -0.439 0.000 0.877 316 E CA -1.003 55.230 56.400 -0.279 0.000 0.755 316 E CB 1.938 31.468 29.700 -0.284 0.000 1.192 316 E HN 0.040 nan 8.360 nan 0.000 0.422 317 K N 2.826 122.934 120.400 -0.487 0.000 2.183 317 K HA 0.412 4.737 4.320 0.007 0.000 0.274 317 K C -1.709 174.536 176.600 -0.591 0.000 1.009 317 K CA -0.132 55.954 56.287 -0.335 0.000 0.888 317 K CB 0.391 32.802 32.500 -0.148 0.000 1.078 317 K HN 0.246 nan 8.250 nan 0.000 0.459 318 F N 5.225 125.246 119.950 0.119 0.000 2.508 318 F HA 0.467 4.999 4.527 0.008 0.000 0.325 318 F C -1.706 174.172 175.800 0.130 0.000 1.090 318 F CA -2.175 55.801 58.000 -0.040 0.000 0.945 318 F CB 1.517 40.272 39.000 -0.410 0.000 1.156 318 F HN 0.518 nan 8.300 nan 0.000 0.463 319 P HA 0.038 nan 4.420 nan 0.000 0.269 319 P C -0.146 177.351 177.300 0.329 0.000 1.215 319 P CA -0.093 63.136 63.100 0.215 0.000 0.780 319 P CB 1.098 32.872 31.700 0.125 0.000 0.898 320 D N 1.897 122.479 120.400 0.304 0.000 2.182 320 D HA -0.124 4.521 4.640 0.007 0.000 0.201 320 D C 2.197 178.670 176.300 0.289 0.000 0.986 320 D CA 1.869 56.075 54.000 0.343 0.000 0.847 320 D CB -0.910 40.027 40.800 0.228 0.000 0.942 320 D HN 0.630 nan 8.370 nan 0.000 0.467 321 G N 0.005 108.930 108.800 0.209 0.000 2.462 321 G HA2 -0.277 3.688 3.960 0.007 0.000 0.220 321 G HA3 -0.277 3.688 3.960 0.007 0.000 0.220 321 G C 1.426 176.424 174.900 0.164 0.000 1.121 321 G CA 0.350 45.550 45.100 0.166 0.000 0.758 321 G HN 0.278 nan 8.290 nan 0.000 0.559 322 F N 0.252 120.199 119.950 -0.005 0.000 2.113 322 F HA 0.046 4.578 4.527 0.008 0.000 0.297 322 F C 2.225 177.937 175.800 -0.146 0.000 1.103 322 F CA 1.027 58.931 58.000 -0.159 0.000 1.248 322 F CB -0.324 38.440 39.000 -0.394 0.000 0.999 322 F HN 0.211 nan 8.300 nan 0.000 0.475 323 W N 0.489 121.773 121.300 -0.027 0.000 2.525 323 W HA -0.003 4.661 4.660 0.007 0.000 0.259 323 W C 1.729 178.346 176.519 0.164 0.000 1.253 323 W CA 0.328 57.575 57.345 -0.162 0.000 1.262 323 W CB -0.390 29.046 29.460 -0.039 0.000 1.122 323 W HN -0.012 nan 8.180 nan 0.000 0.607 324 L N 0.491 121.907 121.223 0.321 0.000 2.591 324 L HA 0.232 4.577 4.340 0.007 0.000 0.228 324 L C 1.853 178.832 176.870 0.182 0.000 1.133 324 L CA 0.597 55.602 54.840 0.275 0.000 0.880 324 L CB -0.900 41.274 42.059 0.192 0.000 1.033 324 L HN 0.246 nan 8.230 nan 0.000 0.450 325 G N 0.410 109.302 108.800 0.152 0.000 2.168 325 G HA2 -0.316 3.648 3.960 0.007 0.000 0.257 325 G HA3 -0.316 3.648 3.960 0.007 0.000 0.257 325 G C 0.720 175.649 174.900 0.047 0.000 0.997 325 G CA 0.820 45.966 45.100 0.076 0.000 0.708 325 G HN 0.510 nan 8.290 nan 0.000 0.520 326 E N -0.598 119.638 120.200 0.060 0.000 2.162 326 E HA 0.093 4.447 4.350 0.007 0.000 0.193 326 E C 1.414 178.054 176.600 0.066 0.000 0.953 326 E CA 0.851 57.288 56.400 0.061 0.000 0.849 326 E CB 0.103 29.844 29.700 0.068 0.000 0.810 326 E HN 0.832 nan 8.360 nan 0.000 0.470 327 Q N 1.331 121.184 119.800 0.088 0.000 2.306 327 Q HA 0.441 4.785 4.340 0.007 0.000 0.265 327 Q C -0.573 175.519 176.000 0.153 0.000 1.022 327 Q CA -1.117 54.746 55.803 0.101 0.000 0.853 327 Q CB 1.468 30.263 28.738 0.095 0.000 1.327 327 Q HN -0.021 nan 8.270 nan 0.000 0.449 328 L N 0.433 121.723 121.223 0.111 0.000 2.439 328 L HA 0.724 5.068 4.340 0.007 0.000 0.261 328 L C -0.206 176.698 176.870 0.058 0.000 1.153 328 L CA -0.709 54.206 54.840 0.125 0.000 0.808 328 L CB 0.834 42.928 42.059 0.057 0.000 1.126 328 L HN 0.538 nan 8.230 nan 0.000 0.460 329 V N -1.982 117.926 119.914 -0.011 0.000 2.769 329 V HA 0.834 4.959 4.120 0.007 0.000 0.312 329 V C -0.359 175.518 176.094 -0.363 0.000 1.061 329 V CA -0.587 61.528 62.300 -0.309 0.000 0.931 329 V CB 1.089 32.523 31.823 -0.649 0.000 1.010 329 V HN 1.060 nan 8.190 nan 0.000 0.433 330 c N 3.383 121.690 118.600 -0.489 0.000 2.707 330 c HA 0.814 5.389 4.570 0.007 0.000 0.313 330 c C -0.824 172.998 174.090 -0.445 0.000 1.209 330 c CA -0.421 55.724 56.329 -0.307 0.000 1.635 330 c CB 1.705 44.128 42.510 -0.145 0.000 2.206 330 c HN 0.987 nan 8.230 nan 0.000 0.485 331 W N 0.816 122.141 121.300 0.041 0.000 2.950 331 W HA 0.416 5.081 4.660 0.007 0.000 0.340 331 W C -0.219 176.311 176.519 0.018 0.000 1.139 331 W CA -0.458 56.902 57.345 0.025 0.000 1.188 331 W CB 1.212 30.683 29.460 0.019 0.000 1.426 331 W HN 0.705 nan 8.180 nan 0.000 0.531 332 Q N 1.481 121.428 119.800 0.245 0.000 2.349 332 Q HA 0.275 4.619 4.340 0.007 0.000 0.287 332 Q C 0.449 176.534 176.000 0.141 0.000 1.044 332 Q CA 0.164 56.051 55.803 0.140 0.000 0.918 332 Q CB 0.857 29.658 28.738 0.106 0.000 1.242 332 Q HN 0.462 nan 8.270 nan 0.000 0.405 333 A N 3.110 125.988 122.820 0.097 0.000 2.592 333 A HA 0.233 4.557 4.320 0.007 0.000 0.250 333 A C 1.249 178.884 177.584 0.085 0.000 1.017 333 A CA 0.916 53.004 52.037 0.085 0.000 0.794 333 A CB -1.008 18.021 19.000 0.048 0.000 0.917 333 A HN 1.359 nan 8.150 nan 0.000 0.515 334 G N 1.785 110.648 108.800 0.105 0.000 2.179 334 G HA2 -0.280 3.684 3.960 0.007 0.000 0.260 334 G HA3 -0.280 3.684 3.960 0.007 0.000 0.260 334 G C 0.906 175.849 174.900 0.071 0.000 0.977 334 G CA 1.306 46.464 45.100 0.097 0.000 0.641 334 G HN 2.192 nan 8.290 nan 0.000 0.533 335 T N -1.230 113.353 114.554 0.049 0.000 3.145 335 T HA 0.403 4.758 4.350 0.007 0.000 0.255 335 T C 0.911 175.453 174.700 -0.262 0.000 1.039 335 T CA 0.905 62.986 62.100 -0.031 0.000 0.928 335 T CB 0.176 69.062 68.868 0.030 0.000 1.029 335 T HN 0.395 nan 8.240 nan 0.000 0.554 336 T N 5.935 120.264 114.554 -0.376 0.000 2.866 336 T HA 0.134 4.489 4.350 0.007 0.000 0.293 336 T C -2.045 171.991 174.700 -1.106 0.000 1.005 336 T CA -0.519 60.931 62.100 -1.085 0.000 1.162 336 T CB 0.628 68.749 68.868 -1.245 0.000 0.968 336 T HN 0.264 nan 8.240 nan 0.000 0.530 337 P HA 0.110 nan 4.420 nan 0.000 0.218 337 P C 0.319 177.452 177.300 -0.278 0.000 1.793 337 P CA -0.374 62.408 63.100 -0.531 0.000 0.941 337 P CB -0.336 31.128 31.700 -0.395 0.000 1.919 338 W N 2.214 123.437 121.300 -0.128 0.000 2.290 338 W HA -0.306 4.359 4.660 0.007 0.000 0.311 338 W C 2.150 178.729 176.519 0.101 0.000 1.238 338 W CA 1.684 59.013 57.345 -0.026 0.000 1.255 338 W CB -1.580 27.848 29.460 -0.054 0.000 1.145 338 W HN 0.297 nan 8.180 nan 0.000 0.506 339 N N 1.590 120.457 118.700 0.279 0.000 2.364 339 N HA -0.201 4.544 4.740 0.007 0.000 0.183 339 N C 1.411 176.996 175.510 0.125 0.000 1.022 339 N CA 2.014 55.171 53.050 0.179 0.000 0.883 339 N CB -1.023 37.513 38.487 0.082 0.000 0.965 339 N HN 0.447 nan 8.380 nan 0.000 0.438 340 I N -4.232 116.390 120.570 0.086 0.000 3.059 340 I HA 0.232 4.407 4.170 0.007 0.000 0.270 340 I C -0.399 175.693 176.117 -0.040 0.000 1.238 340 I CA -0.140 61.148 61.300 -0.020 0.000 1.478 340 I CB -0.234 37.692 38.000 -0.122 0.000 1.097 340 I HN -0.159 nan 8.210 nan 0.000 0.455 341 F N 3.885 123.931 119.950 0.161 0.000 2.385 341 F HA 0.518 5.050 4.527 0.008 0.000 0.336 341 F C -1.958 173.998 175.800 0.261 0.000 1.100 341 F CA -2.555 55.598 58.000 0.256 0.000 1.116 341 F CB 0.554 39.713 39.000 0.264 0.000 1.166 341 F HN -0.118 nan 8.300 nan 0.000 0.511 342 P HA 0.221 nan 4.420 nan 0.000 0.279 342 P C -0.865 176.675 177.300 0.401 0.000 1.252 342 P CA -0.300 63.005 63.100 0.341 0.000 0.811 342 P CB 1.663 33.511 31.700 0.247 0.000 1.035 343 V N -0.224 119.851 119.914 0.267 0.000 2.904 343 V HA 0.516 4.641 4.120 0.007 0.000 0.305 343 V C 0.098 176.313 176.094 0.202 0.000 1.067 343 V CA -0.619 61.833 62.300 0.252 0.000 1.044 343 V CB 0.499 32.416 31.823 0.156 0.000 1.050 343 V HN 0.311 nan 8.190 nan 0.000 0.475 344 I N 2.517 123.199 120.570 0.187 0.000 2.436 344 I HA 0.475 4.649 4.170 0.007 0.000 0.289 344 I C -0.116 176.019 176.117 0.030 0.000 1.010 344 I CA -0.149 61.200 61.300 0.081 0.000 1.098 344 I CB 2.049 40.073 38.000 0.040 0.000 1.266 344 I HN 0.703 nan 8.210 nan 0.000 0.434 345 S N 6.989 122.673 115.700 -0.026 0.000 2.454 345 S HA 0.642 5.116 4.470 0.007 0.000 0.306 345 S C -0.484 174.030 174.600 -0.142 0.000 1.100 345 S CA -0.619 57.515 58.200 -0.110 0.000 1.087 345 S CB 1.375 64.495 63.200 -0.134 0.000 1.019 345 S HN 0.351 nan 8.310 nan 0.000 0.480 346 L N 3.701 124.773 121.223 -0.251 0.000 2.319 346 L HA 0.487 4.831 4.340 0.007 0.000 0.281 346 L C -1.329 175.312 176.870 -0.382 0.000 1.005 346 L CA -0.774 53.904 54.840 -0.270 0.000 0.828 346 L CB 0.752 42.631 42.059 -0.301 0.000 1.227 346 L HN 0.611 nan 8.230 nan 0.000 0.415 347 Y N 3.870 123.924 120.300 -0.409 0.000 2.313 347 Y HA 0.508 5.063 4.550 0.007 0.000 0.332 347 Y C 0.145 175.760 175.900 -0.474 0.000 1.071 347 Y CA -0.277 57.552 58.100 -0.451 0.000 1.169 347 Y CB 1.173 39.422 38.460 -0.352 0.000 1.192 347 Y HN 0.366 nan 8.280 nan 0.000 0.487 348 L N 3.935 124.796 121.223 -0.602 0.000 2.342 348 L HA 0.489 4.834 4.340 0.007 0.000 0.271 348 L C -0.017 176.644 176.870 -0.348 0.000 1.008 348 L CA -1.129 53.384 54.840 -0.545 0.000 0.818 348 L CB 1.815 43.370 42.059 -0.840 0.000 1.296 348 L HN 0.599 nan 8.230 nan 0.000 0.427 349 M N 1.424 120.968 119.600 -0.092 0.000 2.251 349 M HA 0.168 4.653 4.480 0.007 0.000 0.343 349 M C 0.490 176.902 176.300 0.187 0.000 1.245 349 M CA 0.393 55.727 55.300 0.056 0.000 1.061 349 M CB 0.595 33.246 32.600 0.085 0.000 1.723 349 M HN 0.740 nan 8.290 nan 0.000 0.449 350 G N 3.240 112.200 108.800 0.266 0.000 2.535 350 G HA2 0.217 4.182 3.960 0.007 0.000 0.303 350 G HA3 0.217 4.182 3.960 0.007 0.000 0.303 350 G C 0.055 175.128 174.900 0.288 0.000 1.237 350 G CA -0.432 44.919 45.100 0.419 0.000 0.986 350 G HN 0.892 nan 8.290 nan 0.000 0.494 351 E N -1.544 118.815 120.200 0.266 0.000 2.371 351 E HA 0.047 4.401 4.350 0.007 0.000 0.194 351 E C 0.326 176.999 176.600 0.122 0.000 1.012 351 E CA 0.124 56.622 56.400 0.164 0.000 0.860 351 E CB 0.487 30.256 29.700 0.114 0.000 0.811 351 E HN 0.069 nan 8.360 nan 0.000 0.502 352 V N 1.824 121.824 119.914 0.143 0.000 2.532 352 V HA 0.083 4.208 4.120 0.007 0.000 0.295 352 V C 0.389 176.549 176.094 0.110 0.000 1.041 352 V CA -0.535 61.830 62.300 0.109 0.000 0.926 352 V CB 1.742 33.630 31.823 0.109 0.000 0.992 352 V HN 0.050 nan 8.190 nan 0.000 0.457 353 T N 5.068 119.671 114.554 0.082 0.000 2.933 353 T HA -0.017 4.338 4.350 0.007 0.000 0.306 353 T C 0.953 175.702 174.700 0.081 0.000 1.045 353 T CA 0.467 62.611 62.100 0.074 0.000 1.143 353 T CB -0.267 68.633 68.868 0.054 0.000 1.003 353 T HN 0.853 nan 8.240 nan 0.000 0.540 354 N N 0.876 119.623 118.700 0.079 0.000 2.708 354 N HA -0.182 4.563 4.740 0.007 0.000 0.251 354 N C -0.116 175.457 175.510 0.104 0.000 1.123 354 N CA 1.041 54.139 53.050 0.079 0.000 0.739 354 N CB -0.785 37.740 38.487 0.062 0.000 1.113 354 N HN 0.865 nan 8.380 nan 0.000 0.561 355 Q N 0.354 120.234 119.800 0.133 0.000 2.356 355 Q HA 0.589 4.934 4.340 0.007 0.000 0.270 355 Q C -0.649 175.484 176.000 0.221 0.000 1.058 355 Q CA -0.558 55.352 55.803 0.177 0.000 0.802 355 Q CB 1.641 30.494 28.738 0.191 0.000 1.303 355 Q HN 0.268 nan 8.270 nan 0.000 0.444 356 S N 2.505 118.358 115.700 0.254 0.000 2.704 356 S HA 0.883 5.357 4.470 0.007 0.000 0.296 356 S C -0.863 173.929 174.600 0.320 0.000 1.138 356 S CA -0.710 57.642 58.200 0.253 0.000 0.875 356 S CB 1.177 64.489 63.200 0.186 0.000 1.151 356 S HN 0.651 nan 8.310 nan 0.000 0.500 357 F N -1.259 118.722 119.950 0.051 0.000 2.664 357 F HA 0.885 5.416 4.527 0.007 0.000 0.317 357 F C -0.731 174.890 175.800 -0.299 0.000 1.108 357 F CA -1.277 56.598 58.000 -0.208 0.000 0.957 357 F CB 1.383 40.029 39.000 -0.589 0.000 1.365 357 F HN 0.966 nan 8.300 nan 0.000 0.475 358 R N 2.028 122.299 120.500 -0.381 0.000 2.795 358 R HA 0.839 5.183 4.340 0.007 0.000 0.275 358 R C -1.574 174.461 176.300 -0.442 0.000 0.981 358 R CA -0.955 54.693 56.100 -0.752 0.000 0.917 358 R CB 2.527 32.015 30.300 -1.353 0.000 1.202 358 R HN 1.005 nan 8.270 nan 0.000 0.469 359 I N -0.775 119.484 120.570 -0.519 0.000 2.474 359 I HA 0.547 4.721 4.170 0.007 0.000 0.294 359 I C -1.109 174.895 176.117 -0.188 0.000 1.005 359 I CA -0.733 60.317 61.300 -0.418 0.000 1.113 359 I CB 2.563 39.997 38.000 -0.944 0.000 1.289 359 I HN 0.522 nan 8.210 nan 0.000 0.436 360 T N 7.371 121.969 114.554 0.072 0.000 2.812 360 T HA 0.624 4.978 4.350 0.007 0.000 0.282 360 T C -0.153 174.675 174.700 0.213 0.000 0.990 360 T CA -0.447 61.708 62.100 0.091 0.000 0.960 360 T CB 1.496 70.380 68.868 0.026 0.000 0.948 360 T HN 0.654 nan 8.240 nan 0.000 0.438 361 I N 0.858 121.542 120.570 0.191 0.000 2.750 361 I HA 0.738 4.912 4.170 0.007 0.000 0.308 361 I C -0.921 175.293 176.117 0.161 0.000 1.016 361 I CA -1.352 60.040 61.300 0.153 0.000 1.098 361 I CB 1.308 39.436 38.000 0.213 0.000 1.279 361 I HN 0.417 nan 8.210 nan 0.000 0.454 362 L N 2.796 124.063 121.223 0.073 0.000 2.331 362 L HA 0.537 4.882 4.340 0.007 0.000 0.268 362 L C -1.566 175.192 176.870 -0.188 0.000 1.015 362 L CA -1.765 53.090 54.840 0.026 0.000 0.807 362 L CB 1.283 43.315 42.059 -0.045 0.000 1.293 362 L HN 0.427 nan 8.230 nan 0.000 0.451 363 P HA -0.137 nan 4.420 nan 0.000 0.222 363 P C 0.863 177.862 177.300 -0.503 0.000 1.147 363 P CA 1.055 63.569 63.100 -0.977 0.000 0.790 363 P CB 0.298 31.784 31.700 -0.356 0.000 0.780 364 Q N -0.565 118.960 119.800 -0.458 0.000 2.364 364 Q HA -0.142 4.202 4.340 0.007 0.000 0.207 364 Q C 2.122 177.989 176.000 -0.222 0.000 0.970 364 Q CA 1.367 56.843 55.803 -0.545 0.000 0.888 364 Q CB -0.367 27.936 28.738 -0.725 0.000 0.951 364 Q HN 0.302 nan 8.270 nan 0.000 0.469 365 Q N -1.758 117.938 119.800 -0.174 0.000 2.287 365 Q HA -0.013 4.331 4.340 0.007 0.000 0.201 365 Q C 1.150 177.172 176.000 0.036 0.000 0.946 365 Q CA 0.853 56.634 55.803 -0.037 0.000 0.868 365 Q CB 0.046 28.792 28.738 0.014 0.000 0.967 365 Q HN 0.658 nan 8.270 nan 0.000 0.516 366 Y N -1.225 119.097 120.300 0.036 0.000 2.490 366 Y HA 0.390 4.944 4.550 0.007 0.000 0.281 366 Y C -0.226 175.682 175.900 0.014 0.000 1.174 366 Y CA -0.209 57.892 58.100 0.001 0.000 1.295 366 Y CB -0.075 38.376 38.460 -0.015 0.000 1.062 366 Y HN -0.162 nan 8.280 nan 0.000 0.522 367 L N 3.045 124.262 121.223 -0.011 0.000 2.295 367 L HA 0.437 4.781 4.340 0.007 0.000 0.281 367 L C -0.079 176.938 176.870 0.245 0.000 1.018 367 L CA -0.684 54.214 54.840 0.097 0.000 0.841 367 L CB 1.382 43.348 42.059 -0.155 0.000 1.218 367 L HN 0.099 nan 8.230 nan 0.000 0.424 368 R N 5.135 125.790 120.500 0.258 0.000 2.234 368 R HA 0.331 4.676 4.340 0.007 0.000 0.324 368 R C -2.411 174.063 176.300 0.291 0.000 1.054 368 R CA -1.452 54.789 56.100 0.235 0.000 0.912 368 R CB 0.965 31.344 30.300 0.131 0.000 1.030 368 R HN 0.219 nan 8.270 nan 0.000 0.455 369 P HA -0.050 nan 4.420 nan 0.000 0.267 369 P C -1.135 176.152 177.300 -0.021 0.000 1.205 369 P CA -0.091 63.029 63.100 0.033 0.000 0.765 369 P CB 0.925 32.666 31.700 0.069 0.000 0.828 370 V N -0.130 119.726 119.914 -0.097 0.000 3.049 370 V HA 0.628 4.752 4.120 0.007 0.000 0.309 370 V C -0.456 175.597 176.094 -0.068 0.000 1.148 370 V CA -1.391 60.880 62.300 -0.047 0.000 0.990 370 V CB 2.137 33.954 31.823 -0.010 0.000 1.039 370 V HN 0.229 nan 8.190 nan 0.000 0.430 371 E N 1.805 121.984 120.200 -0.036 0.000 2.338 371 E HA 0.297 4.651 4.350 0.007 0.000 0.272 371 E C -0.422 176.159 176.600 -0.032 0.000 1.029 371 E CA 0.124 56.506 56.400 -0.030 0.000 0.872 371 E CB 1.108 30.799 29.700 -0.015 0.000 1.015 371 E HN 0.941 nan 8.360 nan 0.000 0.417 372 D N 2.407 122.787 120.400 -0.034 0.000 2.399 372 D HA -0.033 4.612 4.640 0.007 0.000 0.241 372 D C 0.843 177.131 176.300 -0.021 0.000 1.133 372 D CA -0.084 53.897 54.000 -0.031 0.000 0.890 372 D CB 1.064 41.846 40.800 -0.031 0.000 1.201 372 D HN 0.263 nan 8.370 nan 0.000 0.432 373 V N 3.036 122.939 119.914 -0.018 0.000 2.453 373 V HA -0.213 3.911 4.120 0.007 0.000 0.252 373 V C 1.924 178.010 176.094 -0.013 0.000 1.068 373 V CA 2.263 64.555 62.300 -0.013 0.000 1.070 373 V CB -0.862 30.955 31.823 -0.010 0.000 0.664 373 V HN 0.717 nan 8.190 nan 0.000 0.461 374 A N -0.420 122.391 122.820 -0.014 0.000 2.337 374 A HA 0.225 4.550 4.320 0.007 0.000 0.227 374 A C 1.463 179.040 177.584 -0.012 0.000 1.259 374 A CA 0.803 52.833 52.037 -0.012 0.000 0.870 374 A CB -0.803 18.189 19.000 -0.013 0.000 0.927 374 A HN 0.894 nan 8.150 nan 0.000 0.497 375 T N -1.415 113.131 114.554 -0.013 0.000 3.866 375 T HA -0.289 4.065 4.350 0.007 0.000 0.344 375 T C 0.752 175.447 174.700 -0.010 0.000 0.760 375 T CA 0.873 62.966 62.100 -0.011 0.000 1.852 375 T CB -2.958 65.905 68.868 -0.009 0.000 1.891 375 T HN 1.622 nan 8.240 nan 0.000 0.783 376 S N 0.543 116.236 115.700 -0.011 0.000 2.629 376 S HA 0.123 4.597 4.470 0.007 0.000 0.250 376 S C 1.136 175.734 174.600 -0.005 0.000 1.318 376 S CA 0.024 58.219 58.200 -0.007 0.000 0.970 376 S CB 0.320 63.516 63.200 -0.008 0.000 0.996 376 S HN 0.640 nan 8.310 nan 0.000 0.563 377 Q N 0.085 119.885 119.800 0.001 0.000 2.247 377 Q HA 0.214 4.559 4.340 0.007 0.000 0.204 377 Q C -0.724 175.286 176.000 0.017 0.000 0.872 377 Q CA -0.230 55.576 55.803 0.005 0.000 0.951 377 Q CB 0.026 28.767 28.738 0.005 0.000 1.099 377 Q HN 0.567 nan 8.270 nan 0.000 0.501 378 D N 1.591 122.001 120.400 0.017 0.000 2.357 378 D HA 0.075 4.719 4.640 0.007 0.000 0.242 378 D C -0.445 175.874 176.300 0.031 0.000 1.153 378 D CA 0.328 54.350 54.000 0.037 0.000 0.918 378 D CB 0.727 41.538 40.800 0.019 0.000 1.181 378 D HN -0.088 nan 8.370 nan 0.000 0.435 379 D N 0.563 121.014 120.400 0.084 0.000 2.329 379 D HA 0.276 4.920 4.640 0.007 0.000 0.232 379 D C -0.449 175.828 176.300 -0.038 0.000 1.088 379 D CA -0.177 53.843 54.000 0.032 0.000 0.835 379 D CB 0.684 41.603 40.800 0.198 0.000 1.078 379 D HN 0.177 nan 8.370 nan 0.000 0.495 380 c N 2.584 120.987 118.600 -0.329 0.000 2.667 380 c HA 0.725 5.300 4.570 0.007 0.000 0.323 380 c C -0.725 172.986 174.090 -0.631 0.000 1.214 380 c CA -0.774 55.384 56.329 -0.284 0.000 1.721 380 c CB 0.438 42.870 42.510 -0.129 0.000 2.275 380 c HN 0.561 nan 8.230 nan 0.000 0.491 381 Y N -0.523 119.847 120.300 0.117 0.000 2.625 381 Y HA 0.593 5.147 4.550 0.007 0.000 0.338 381 Y C -0.193 175.812 175.900 0.175 0.000 1.123 381 Y CA -1.064 57.128 58.100 0.153 0.000 1.046 381 Y CB 1.189 39.766 38.460 0.194 0.000 1.299 381 Y HN 0.438 nan 8.280 nan 0.000 0.464 382 K N 0.814 121.410 120.400 0.326 0.000 2.318 382 K HA 0.418 4.742 4.320 0.007 0.000 0.249 382 K C -1.631 175.074 176.600 0.175 0.000 0.942 382 K CA -0.962 55.455 56.287 0.216 0.000 0.808 382 K CB 2.166 34.735 32.500 0.115 0.000 1.189 382 K HN 0.530 nan 8.250 nan 0.000 0.428 383 F N 2.077 121.844 119.950 -0.304 0.000 2.502 383 F HA 0.158 4.690 4.527 0.008 0.000 0.371 383 F C 0.432 176.183 175.800 -0.082 0.000 1.083 383 F CA -0.489 57.296 58.000 -0.359 0.000 1.174 383 F CB 0.491 38.916 39.000 -0.958 0.000 1.096 383 F HN 0.611 nan 8.300 nan 0.000 0.545 384 A N 8.071 130.745 122.820 -0.243 0.000 2.797 384 A HA 0.414 4.739 4.320 0.007 0.000 0.287 384 A C 0.022 177.410 177.584 -0.326 0.000 1.369 384 A CA -0.226 51.694 52.037 -0.195 0.000 0.968 384 A CB -1.122 17.863 19.000 -0.025 0.000 1.069 384 A HN 0.627 nan 8.150 nan 0.000 0.571 385 I N 1.033 121.185 120.570 -0.696 0.000 2.466 385 I HA 0.415 4.589 4.170 0.007 0.000 0.289 385 I C -0.057 176.000 176.117 -0.099 0.000 1.026 385 I CA -0.352 60.679 61.300 -0.449 0.000 1.078 385 I CB 2.326 39.934 38.000 -0.654 0.000 1.249 385 I HN 0.327 nan 8.210 nan 0.000 0.429 386 S N 4.227 119.899 115.700 -0.047 0.000 2.685 386 S HA 0.451 4.925 4.470 0.007 0.000 0.282 386 S C -0.951 173.306 174.600 -0.571 0.000 1.159 386 S CA -0.920 57.099 58.200 -0.302 0.000 0.833 386 S CB 1.972 65.045 63.200 -0.213 0.000 1.151 386 S HN 0.640 nan 8.310 nan 0.000 0.485 387 Q N 0.476 119.682 119.800 -0.990 0.000 2.327 387 Q HA 0.548 4.892 4.340 0.007 0.000 0.254 387 Q C -0.601 175.232 176.000 -0.278 0.000 0.952 387 Q CA -0.194 55.208 55.803 -0.669 0.000 0.884 387 Q CB 0.979 29.313 28.738 -0.674 0.000 1.224 387 Q HN 0.768 nan 8.270 nan 0.000 0.422 388 S N 0.861 116.470 115.700 -0.153 0.000 2.570 388 S HA 0.440 4.914 4.470 0.007 0.000 0.286 388 S C -0.242 174.305 174.600 -0.087 0.000 1.099 388 S CA -0.198 57.938 58.200 -0.108 0.000 0.913 388 S CB 1.627 64.771 63.200 -0.093 0.000 1.085 388 S HN 0.700 nan 8.310 nan 0.000 0.480 389 S N 0.681 116.325 115.700 -0.093 0.000 2.629 389 S HA 0.167 4.641 4.470 0.007 0.000 0.236 389 S C 0.598 175.107 174.600 -0.151 0.000 1.010 389 S CA 0.339 58.481 58.200 -0.097 0.000 0.981 389 S CB -0.106 63.058 63.200 -0.060 0.000 0.919 389 S HN 0.922 nan 8.310 nan 0.000 0.514 390 T N -1.698 112.761 114.554 -0.159 0.000 3.380 390 T HA 0.631 4.985 4.350 0.007 0.000 0.289 390 T C 0.800 175.369 174.700 -0.220 0.000 1.012 390 T CA 0.037 62.026 62.100 -0.186 0.000 0.944 390 T CB 0.040 68.823 68.868 -0.142 0.000 1.172 390 T HN 1.290 nan 8.240 nan 0.000 0.502 391 G N 1.094 109.758 108.800 -0.227 0.000 2.710 391 G HA2 -0.040 3.924 3.960 0.007 0.000 0.668 391 G HA3 -0.040 3.924 3.960 0.007 0.000 0.668 391 G C -0.448 174.387 174.900 -0.108 0.000 1.320 391 G CA -0.658 44.334 45.100 -0.179 0.000 0.860 391 G HN 0.499 nan 8.290 nan 0.000 0.538 392 T N 0.040 114.558 114.554 -0.060 0.000 2.884 392 T HA 0.481 4.836 4.350 0.007 0.000 0.298 392 T C 0.374 175.038 174.700 -0.061 0.000 0.998 392 T CA 0.194 62.275 62.100 -0.032 0.000 1.124 392 T CB 1.294 70.165 68.868 0.005 0.000 0.931 392 T HN 1.145 nan 8.240 nan 0.000 0.531 393 V N 5.221 125.107 119.914 -0.047 0.000 2.380 393 V HA 0.293 4.417 4.120 0.007 0.000 0.286 393 V C 0.022 176.117 176.094 0.001 0.000 1.015 393 V CA -0.656 61.619 62.300 -0.042 0.000 0.834 393 V CB 1.244 33.033 31.823 -0.056 0.000 1.009 393 V HN 0.905 nan 8.190 nan 0.000 0.428 394 M N 4.582 124.199 119.600 0.030 0.000 2.775 394 M HA 0.343 4.828 4.480 0.007 0.000 0.313 394 M C 1.053 177.408 176.300 0.091 0.000 1.429 394 M CA 0.181 55.519 55.300 0.064 0.000 1.494 394 M CB 0.363 33.016 32.600 0.088 0.000 1.274 394 M HN 0.772 nan 8.290 nan 0.000 0.491 395 G N 1.013 109.857 108.800 0.073 0.000 2.508 395 G HA2 0.445 4.410 3.960 0.007 0.000 0.278 395 G HA3 0.445 4.410 3.960 0.007 0.000 0.278 395 G C 0.908 175.874 174.900 0.110 0.000 1.389 395 G CA 0.009 45.158 45.100 0.081 0.000 1.050 395 G HN 0.716 nan 8.290 nan 0.000 0.522 396 A N -1.063 121.827 122.820 0.116 0.000 1.917 396 A HA -0.085 4.240 4.320 0.007 0.000 0.219 396 A C 2.602 180.268 177.584 0.137 0.000 1.182 396 A CA 3.188 55.312 52.037 0.146 0.000 0.633 396 A CB -1.066 18.068 19.000 0.223 0.000 0.819 396 A HN 1.374 nan 8.150 nan 0.000 0.448 397 V N -2.369 117.618 119.914 0.121 0.000 2.720 397 V HA -0.163 3.961 4.120 0.007 0.000 0.256 397 V C 2.011 178.176 176.094 0.119 0.000 1.082 397 V CA 1.663 64.029 62.300 0.110 0.000 1.101 397 V CB -0.842 31.038 31.823 0.095 0.000 0.693 397 V HN 0.412 nan 8.190 nan 0.000 0.479 398 I N -0.113 120.545 120.570 0.147 0.000 2.339 398 I HA -0.007 4.168 4.170 0.007 0.000 0.245 398 I C 2.639 178.936 176.117 0.300 0.000 1.096 398 I CA 1.599 63.031 61.300 0.220 0.000 1.408 398 I CB -0.950 37.172 38.000 0.203 0.000 1.092 398 I HN 0.307 nan 8.210 nan 0.000 0.423 399 M N 0.178 119.920 119.600 0.235 0.000 2.279 399 M HA -0.191 4.293 4.480 0.007 0.000 0.264 399 M C 1.852 178.228 176.300 0.126 0.000 1.062 399 M CA 1.426 56.862 55.300 0.227 0.000 1.099 399 M CB -0.513 32.167 32.600 0.135 0.000 1.394 399 M HN 0.224 nan 8.290 nan 0.000 0.426 400 E N 0.033 120.266 120.200 0.054 0.000 2.333 400 E HA -0.113 4.242 4.350 0.007 0.000 0.198 400 E C 1.967 178.517 176.600 -0.083 0.000 1.007 400 E CA 0.834 57.223 56.400 -0.018 0.000 0.845 400 E CB -0.148 29.562 29.700 0.016 0.000 0.766 400 E HN 0.624 nan 8.360 nan 0.000 0.507 401 G N -0.233 108.433 108.800 -0.223 0.000 2.777 401 G HA2 0.073 4.037 3.960 0.007 0.000 0.211 401 G HA3 0.073 4.037 3.960 0.007 0.000 0.211 401 G C 0.157 174.418 174.900 -1.064 0.000 1.149 401 G CA -0.012 44.665 45.100 -0.706 0.000 0.785 401 G HN -0.005 nan 8.290 nan 0.000 0.536 402 F N -2.418 117.568 119.950 0.060 0.000 2.629 402 F HA 0.494 5.025 4.527 0.007 0.000 0.316 402 F C -1.001 174.858 175.800 0.098 0.000 1.081 402 F CA -1.858 56.192 58.000 0.084 0.000 0.954 402 F CB 1.313 40.406 39.000 0.155 0.000 1.337 402 F HN -0.118 nan 8.300 nan 0.000 0.474 403 Y N 2.098 122.474 120.300 0.128 0.000 2.341 403 Y HA 0.658 5.212 4.550 0.007 0.000 0.340 403 Y C -1.004 174.782 175.900 -0.191 0.000 0.997 403 Y CA -1.565 56.518 58.100 -0.028 0.000 1.149 403 Y CB 0.763 39.206 38.460 -0.029 0.000 1.171 403 Y HN 0.308 nan 8.280 nan 0.000 0.494 404 V N 7.396 127.029 119.914 -0.469 0.000 2.384 404 V HA 0.371 4.495 4.120 0.007 0.000 0.287 404 V C -0.598 174.940 176.094 -0.927 0.000 1.020 404 V CA -1.025 60.784 62.300 -0.819 0.000 0.850 404 V CB 1.342 32.752 31.823 -0.689 0.000 0.987 404 V HN 0.547 nan 8.190 nan 0.000 0.436 405 V N 5.639 124.926 119.914 -1.045 0.000 2.350 405 V HA 0.410 4.535 4.120 0.007 0.000 0.276 405 V C -0.428 175.157 176.094 -0.848 0.000 1.028 405 V CA -0.266 61.546 62.300 -0.813 0.000 0.860 405 V CB 0.983 32.437 31.823 -0.615 0.000 0.990 405 V HN 0.715 nan 8.190 nan 0.000 0.453 406 F N 2.969 122.386 119.950 -0.888 0.000 2.384 406 F HA 0.289 4.822 4.527 0.008 0.000 0.359 406 F C 0.780 176.182 175.800 -0.664 0.000 1.143 406 F CA -0.432 56.968 58.000 -0.999 0.000 1.216 406 F CB 0.537 38.371 39.000 -1.942 0.000 1.512 406 F HN 0.422 nan 8.300 nan 0.000 0.573 407 D N 3.138 123.396 120.400 -0.237 0.000 2.517 407 D HA 0.112 4.757 4.640 0.007 0.000 0.220 407 D C 1.379 177.689 176.300 0.016 0.000 1.158 407 D CA 0.063 54.006 54.000 -0.094 0.000 0.992 407 D CB 0.286 41.045 40.800 -0.068 0.000 1.058 407 D HN 0.447 nan 8.370 nan 0.000 0.516 408 R N 1.645 122.189 120.500 0.074 0.000 2.096 408 R HA -0.099 4.245 4.340 0.007 0.000 0.235 408 R C 2.110 178.518 176.300 0.179 0.000 1.127 408 R CA 1.400 57.641 56.100 0.234 0.000 0.968 408 R CB -0.053 30.426 30.300 0.298 0.000 0.861 408 R HN 0.358 nan 8.270 nan 0.000 0.440 409 A N 1.274 124.166 122.820 0.120 0.000 1.940 409 A HA -0.162 4.162 4.320 0.007 0.000 0.219 409 A C 1.747 179.358 177.584 0.045 0.000 1.176 409 A CA 1.346 53.434 52.037 0.084 0.000 0.631 409 A CB -0.215 18.823 19.000 0.064 0.000 0.814 409 A HN 0.232 nan 8.150 nan 0.000 0.446 410 R N -1.527 118.980 120.500 0.011 0.000 2.507 410 R HA 0.217 4.561 4.340 0.007 0.000 0.298 410 R C -0.010 176.291 176.300 0.002 0.000 0.999 410 R CA 0.155 56.240 56.100 -0.025 0.000 1.082 410 R CB 0.057 30.292 30.300 -0.109 0.000 1.246 410 R HN 0.476 nan 8.270 nan 0.000 0.553 411 K N 2.096 122.532 120.400 0.060 0.000 3.278 411 K HA -0.240 4.085 4.320 0.007 0.000 0.270 411 K C -1.084 175.575 176.600 0.099 0.000 0.955 411 K CA 0.826 57.174 56.287 0.100 0.000 0.723 411 K CB -0.641 31.898 32.500 0.065 0.000 1.382 411 K HN 0.455 nan 8.250 nan 0.000 0.461 412 R N -0.126 120.428 120.500 0.090 0.000 2.710 412 R HA 0.611 4.956 4.340 0.007 0.000 0.270 412 R C -0.888 175.465 176.300 0.089 0.000 1.021 412 R CA -1.163 55.004 56.100 0.112 0.000 0.889 412 R CB 1.118 31.459 30.300 0.069 0.000 1.243 412 R HN 0.071 nan 8.270 nan 0.000 0.464 413 I N 1.168 121.791 120.570 0.089 0.000 2.406 413 I HA 0.465 4.639 4.170 0.007 0.000 0.290 413 I C 0.101 176.104 176.117 -0.190 0.000 0.999 413 I CA -0.880 60.294 61.300 -0.210 0.000 1.124 413 I CB 2.275 40.080 38.000 -0.326 0.000 1.289 413 I HN 0.873 nan 8.210 nan 0.000 0.441 414 G N 5.205 113.654 108.800 -0.585 0.000 2.389 414 G HA2 0.732 4.696 3.960 0.007 0.000 0.328 414 G HA3 0.732 4.696 3.960 0.007 0.000 0.328 414 G C -1.330 173.032 174.900 -0.897 0.000 1.133 414 G CA -0.233 44.268 45.100 -0.998 0.000 0.891 414 G HN 0.330 nan 8.290 nan 0.000 0.485 415 F N 0.264 119.859 119.950 -0.592 0.000 2.556 415 F HA 0.744 5.275 4.527 0.008 0.000 0.314 415 F C 0.362 175.999 175.800 -0.271 0.000 1.106 415 F CA -0.562 57.210 58.000 -0.380 0.000 0.911 415 F CB 2.796 41.611 39.000 -0.308 0.000 1.190 415 F HN 0.729 nan 8.300 nan 0.000 0.448 416 A N 1.425 124.290 122.820 0.075 0.000 2.572 416 A HA 0.718 5.043 4.320 0.007 0.000 0.295 416 A C -1.463 176.345 177.584 0.373 0.000 1.072 416 A CA -0.840 51.292 52.037 0.157 0.000 0.691 416 A CB 1.110 20.050 19.000 -0.100 0.000 1.291 416 A HN 0.464 nan 8.150 nan 0.000 0.404 417 V N 1.835 121.951 119.914 0.337 0.000 2.557 417 V HA 0.189 4.314 4.120 0.007 0.000 0.301 417 V C 1.234 177.441 176.094 0.189 0.000 1.026 417 V CA 0.587 63.000 62.300 0.188 0.000 1.137 417 V CB 1.004 32.875 31.823 0.080 0.000 0.917 417 V HN 0.933 nan 8.190 nan 0.000 0.484 418 S N 4.271 120.018 115.700 0.079 0.000 2.549 418 S HA 0.366 4.840 4.470 0.007 0.000 0.279 418 S C 1.312 176.027 174.600 0.192 0.000 1.321 418 S CA -0.148 58.141 58.200 0.147 0.000 1.054 418 S CB 1.237 64.485 63.200 0.080 0.000 0.899 418 S HN 0.992 nan 8.310 nan 0.000 0.497 419 A N 3.283 126.166 122.820 0.106 0.000 2.121 419 A HA -0.029 4.295 4.320 0.007 0.000 0.218 419 A C 1.821 179.429 177.584 0.039 0.000 1.154 419 A CA 1.233 53.306 52.037 0.060 0.000 0.679 419 A CB -1.047 17.947 19.000 -0.011 0.000 0.795 419 A HN 1.248 nan 8.150 nan 0.000 0.458 420 c N -0.826 117.799 118.600 0.041 0.000 2.881 420 c HA 0.386 4.960 4.570 0.007 0.000 0.290 420 c C 0.777 174.866 174.090 -0.000 0.000 1.362 420 c CA -0.398 55.929 56.329 -0.002 0.000 1.757 420 c CB -1.956 40.542 42.510 -0.021 0.000 2.265 420 c HN 0.652 nan 8.230 nan 0.000 0.600 421 H N 0.436 119.480 119.070 -0.044 0.000 2.629 421 H HA 0.520 5.081 4.556 0.007 0.000 0.357 421 H C -0.751 174.567 175.328 -0.016 0.000 1.121 421 H CA -0.128 55.875 56.048 -0.076 0.000 1.406 421 H CB 0.936 30.602 29.762 -0.161 0.000 1.456 421 H HN 0.163 nan 8.280 nan 0.000 0.579 422 V N 6.008 125.842 119.914 -0.134 0.000 2.530 422 V HA 0.184 4.309 4.120 0.007 0.000 0.282 422 V C 0.640 176.585 176.094 -0.247 0.000 1.048 422 V CA -0.007 62.142 62.300 -0.252 0.000 0.997 422 V CB 0.429 32.127 31.823 -0.208 0.000 0.987 422 V HN 1.050 nan 8.190 nan 0.000 0.477 423 H N 2.481 121.317 119.070 -0.391 0.000 2.984 423 H HA 0.664 5.224 4.556 0.007 0.000 0.277 423 H C -1.536 173.591 175.328 -0.335 0.000 1.502 423 H CA -0.851 54.994 56.048 -0.339 0.000 1.195 423 H CB 1.722 31.341 29.762 -0.238 0.000 1.866 423 H HN 0.638 nan 8.280 nan 0.000 0.594 424 D N -1.555 118.760 120.400 -0.143 0.000 2.687 424 D HA 0.120 4.764 4.640 0.007 0.000 0.264 424 D C 0.872 177.138 176.300 -0.057 0.000 1.091 424 D CA -0.440 53.452 54.000 -0.181 0.000 1.123 424 D CB 0.999 41.721 40.800 -0.130 0.000 1.407 424 D HN 0.725 nan 8.370 nan 0.000 0.591 425 E N -0.779 119.255 120.200 -0.277 0.000 2.347 425 E HA -0.073 4.282 4.350 0.007 0.000 0.196 425 E C 0.730 177.083 176.600 -0.411 0.000 1.008 425 E CA 0.804 56.967 56.400 -0.396 0.000 0.852 425 E CB -0.457 28.870 29.700 -0.622 0.000 0.783 425 E HN 0.494 nan 8.360 nan 0.000 0.505 426 F N 0.616 120.602 119.950 0.059 0.000 2.656 426 F HA 0.347 4.879 4.527 0.007 0.000 0.291 426 F C 1.177 177.007 175.800 0.049 0.000 1.122 426 F CA -0.294 57.737 58.000 0.052 0.000 1.427 426 F CB 0.515 39.547 39.000 0.054 0.000 1.125 426 F HN -0.235 nan 8.300 nan 0.000 0.583 427 R N -0.769 119.850 120.500 0.199 0.000 2.740 427 R HA 0.556 4.901 4.340 0.007 0.000 0.273 427 R C -1.006 175.344 176.300 0.083 0.000 0.998 427 R CA -0.593 55.586 56.100 0.132 0.000 0.900 427 R CB 2.262 32.644 30.300 0.138 0.000 1.223 427 R HN -0.187 nan 8.270 nan 0.000 0.466 428 T N -0.194 114.388 114.554 0.046 0.000 2.896 428 T HA 0.655 5.010 4.350 0.007 0.000 0.297 428 T C -0.847 173.864 174.700 0.018 0.000 1.108 428 T CA -0.392 61.734 62.100 0.043 0.000 1.004 428 T CB 1.621 70.436 68.868 -0.087 0.000 1.159 428 T HN 0.673 nan 8.240 nan 0.000 0.499 429 A N 1.607 124.362 122.820 -0.108 0.000 2.386 429 A HA 0.812 5.136 4.320 0.007 0.000 0.246 429 A C 0.377 177.867 177.584 -0.157 0.000 1.089 429 A CA 0.167 52.031 52.037 -0.288 0.000 0.790 429 A CB -0.309 18.201 19.000 -0.817 0.000 1.042 429 A HN 1.547 nan 8.150 nan 0.000 0.497 430 A N -0.557 122.281 122.820 0.030 0.000 2.606 430 A HA 0.646 4.971 4.320 0.007 0.000 0.293 430 A C -1.393 176.293 177.584 0.170 0.000 1.082 430 A CA -0.379 51.708 52.037 0.084 0.000 0.685 430 A CB 1.374 20.397 19.000 0.038 0.000 1.284 430 A HN 1.451 nan 8.150 nan 0.000 0.408 431 V N 1.682 121.663 119.914 0.113 0.000 2.462 431 V HA 0.490 4.614 4.120 0.007 0.000 0.288 431 V C -0.632 175.417 176.094 -0.076 0.000 1.020 431 V CA -0.257 62.067 62.300 0.039 0.000 0.857 431 V CB 1.153 33.059 31.823 0.138 0.000 1.013 431 V HN 0.946 nan 8.190 nan 0.000 0.431 432 E N 2.343 122.411 120.200 -0.221 0.000 2.343 432 E HA 0.893 5.248 4.350 0.007 0.000 0.270 432 E C -0.017 176.174 176.600 -0.681 0.000 0.895 432 E CA -0.742 55.464 56.400 -0.322 0.000 0.767 432 E CB 2.972 32.628 29.700 -0.075 0.000 1.248 432 E HN 0.851 nan 8.360 nan 0.000 0.440 433 G N 1.241 109.475 108.800 -0.943 0.000 2.441 433 G HA2 0.428 4.392 3.960 0.007 0.000 0.294 433 G HA3 0.428 4.392 3.960 0.007 0.000 0.294 433 G C -2.981 171.521 174.900 -0.663 0.000 1.393 433 G CA -0.757 43.580 45.100 -1.271 0.000 0.796 433 G HN 0.380 nan 8.290 nan 0.000 0.494 434 P HA 0.795 nan 4.420 nan 0.000 0.285 434 P C -1.588 175.351 177.300 -0.602 0.000 1.285 434 P CA -0.647 62.228 63.100 -0.375 0.000 0.854 434 P CB 1.696 33.468 31.700 0.120 0.000 1.180 435 F N -1.211 118.765 119.950 0.043 0.000 2.540 435 F HA 0.274 4.806 4.527 0.007 0.000 0.317 435 F C 0.158 175.998 175.800 0.067 0.000 1.104 435 F CA -1.156 56.883 58.000 0.066 0.000 0.913 435 F CB 2.006 41.080 39.000 0.123 0.000 1.170 435 F HN -0.086 nan 8.300 nan 0.000 0.450 436 V N 2.394 122.438 119.914 0.218 0.000 2.479 436 V HA 0.300 4.425 4.120 0.007 0.000 0.281 436 V C -0.135 176.029 176.094 0.117 0.000 1.031 436 V CA 0.247 62.629 62.300 0.137 0.000 1.038 436 V CB 0.541 32.420 31.823 0.094 0.000 0.981 436 V HN 0.822 nan 8.190 nan 0.000 0.478 437 T N 6.673 121.285 114.554 0.096 0.000 2.928 437 T HA 0.589 4.943 4.350 0.007 0.000 0.296 437 T C -0.472 174.255 174.700 0.045 0.000 1.000 437 T CA -0.476 61.656 62.100 0.054 0.000 0.989 437 T CB 1.239 70.140 68.868 0.056 0.000 1.005 437 T HN 0.322 nan 8.240 nan 0.000 0.442 438 L N 1.965 123.202 121.223 0.024 0.000 2.352 438 L HA 0.486 4.830 4.340 0.007 0.000 0.269 438 L C 0.196 177.077 176.870 0.018 0.000 1.034 438 L CA -0.928 53.926 54.840 0.023 0.000 0.806 438 L CB 0.625 42.693 42.059 0.015 0.000 1.244 438 L HN 0.701 nan 8.230 nan 0.000 0.447 439 D N 1.643 122.056 120.400 0.021 0.000 2.701 439 D HA -0.226 4.419 4.640 0.007 0.000 0.235 439 D C 1.114 177.428 176.300 0.023 0.000 1.155 439 D CA 0.781 54.791 54.000 0.018 0.000 0.649 439 D CB -0.409 40.396 40.800 0.008 0.000 1.050 439 D HN 0.604 nan 8.370 nan 0.000 0.425 440 M N -0.461 119.160 119.600 0.034 0.000 2.296 440 M HA -0.138 4.347 4.480 0.007 0.000 0.265 440 M C 1.992 178.321 176.300 0.048 0.000 1.064 440 M CA 1.087 56.413 55.300 0.042 0.000 1.109 440 M CB -0.006 32.626 32.600 0.054 0.000 1.396 440 M HN -0.039 nan 8.290 nan 0.000 0.430 441 E N 0.752 120.978 120.200 0.043 0.000 2.160 441 E HA -0.180 4.175 4.350 0.007 0.000 0.195 441 E C 1.275 177.899 176.600 0.040 0.000 0.991 441 E CA 1.089 57.516 56.400 0.043 0.000 0.810 441 E CB -0.445 29.274 29.700 0.033 0.000 0.742 441 E HN 0.549 nan 8.360 nan 0.000 0.466 442 D N -0.103 120.316 120.400 0.030 0.000 2.371 442 D HA -0.070 4.575 4.640 0.007 0.000 0.221 442 D C 1.536 177.859 176.300 0.037 0.000 0.986 442 D CA 0.329 54.344 54.000 0.024 0.000 0.899 442 D CB -0.114 40.692 40.800 0.010 0.000 0.902 442 D HN 0.194 nan 8.370 nan 0.000 0.530 443 c N 0.811 119.441 118.600 0.050 0.000 2.468 443 c HA 0.158 4.732 4.570 0.007 0.000 0.277 443 c C 1.682 175.838 174.090 0.109 0.000 1.400 443 c CA -0.306 56.063 56.329 0.067 0.000 1.770 443 c CB -0.877 41.679 42.510 0.077 0.000 1.905 443 c HN 0.210 nan 8.230 nan 0.000 0.519 444 G N -0.946 107.920 108.800 0.110 0.000 2.432 444 G HA2 0.378 4.342 3.960 0.007 0.000 0.257 444 G HA3 0.378 4.342 3.960 0.007 0.000 0.257 444 G C -0.959 174.051 174.900 0.183 0.000 1.238 444 G CA 0.048 45.236 45.100 0.148 0.000 0.838 444 G HN 0.406 nan 8.290 nan 0.000 0.547 445 Y N 1.993 122.357 120.300 0.107 0.000 2.310 445 Y HA 0.436 4.990 4.550 0.007 0.000 0.326 445 Y C -0.111 175.850 175.900 0.101 0.000 1.151 445 Y CA -1.017 57.154 58.100 0.119 0.000 1.195 445 Y CB 1.252 39.825 38.460 0.188 0.000 1.210 445 Y HN 0.416 nan 8.280 nan 0.000 0.483 446 N N 6.696 124.948 118.700 -0.746 0.000 2.352 446 N HA 0.343 5.088 4.740 0.007 0.000 0.291 446 N C -0.625 174.371 175.510 -0.857 0.000 1.040 446 N CA -0.424 52.290 53.050 -0.559 0.000 0.864 446 N CB 2.001 40.322 38.487 -0.277 0.000 1.440 446 N HN 0.653 nan 8.380 nan 0.000 0.483 447 I N 0.000 120.286 120.570 -0.474 0.000 2.984 447 I HA 0.000 4.174 4.170 0.007 0.000 0.288 447 I CA 0.000 61.182 61.300 -0.196 0.000 1.566 447 I CB 0.000 38.018 38.000 0.030 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494