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 3kmy_1_B 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 LDMEDcGYN 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 3.960 3.960 -0.000 0.000 0.244 58 G C 0.000 174.963 174.900 0.106 0.000 0.946 58 G CA 0.000 45.196 45.100 0.159 0.000 0.502 59 S N 0.345 115.969 115.700 -0.127 0.000 2.614 59 S HA 0.752 5.222 4.470 -0.000 0.000 0.275 59 S C -1.280 173.154 174.600 -0.277 0.000 1.161 59 S CA -0.889 57.289 58.200 -0.037 0.000 0.969 59 S CB 1.418 64.606 63.200 -0.021 0.000 1.059 59 S HN 0.613 nan 8.310 nan 0.000 0.482 60 F N 2.317 122.286 119.950 0.032 0.000 2.523 60 F HA 0.364 4.891 4.527 -0.000 0.000 0.322 60 F C 1.265 177.088 175.800 0.038 0.000 1.361 60 F CA -1.147 56.878 58.000 0.042 0.000 1.151 60 F CB 0.504 39.539 39.000 0.057 0.000 1.391 60 F HN 0.475 nan 8.300 nan 0.000 0.566 61 V N 0.632 120.621 119.914 0.124 0.000 2.370 61 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 61 V C 2.505 178.661 176.094 0.105 0.000 1.068 61 V CA 2.337 64.691 62.300 0.089 0.000 1.061 61 V CB -0.354 31.496 31.823 0.045 0.000 0.656 61 V HN 0.620 nan 8.190 nan 0.000 0.455 62 E N -0.039 120.238 120.200 0.128 0.000 2.338 62 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 62 E C 1.793 178.492 176.600 0.166 0.000 1.007 62 E CA 1.339 57.824 56.400 0.142 0.000 0.849 62 E CB -0.314 29.467 29.700 0.135 0.000 0.774 62 E HN 0.621 nan 8.360 nan 0.000 0.506 63 M N 0.508 120.210 119.600 0.169 0.000 2.421 63 M HA 0.153 4.633 4.480 -0.000 0.000 0.258 63 M C 0.270 176.624 176.300 0.089 0.000 1.122 63 M CA -0.137 55.248 55.300 0.141 0.000 1.078 63 M CB 1.295 33.978 32.600 0.139 0.000 1.380 63 M HN -0.211 nan 8.290 nan 0.000 0.499 64 V N 2.830 122.796 119.914 0.086 0.000 2.673 64 V HA -0.081 4.039 4.120 -0.000 0.000 0.303 64 V C 0.153 176.248 176.094 0.002 0.000 1.046 64 V CA 0.627 62.952 62.300 0.042 0.000 1.126 64 V CB 0.236 32.083 31.823 0.040 0.000 0.934 64 V HN 0.544 nan 8.190 nan 0.000 0.487 65 D N 2.810 123.199 120.400 -0.018 0.000 2.870 65 D HA -0.166 4.474 4.640 -0.000 0.000 0.228 65 D C 0.797 177.054 176.300 -0.072 0.000 1.147 65 D CA 1.228 55.202 54.000 -0.043 0.000 0.757 65 D CB -1.102 39.671 40.800 -0.045 0.000 1.091 65 D HN 0.929 nan 8.370 nan 0.000 0.429 66 N N -0.053 118.616 118.700 -0.052 0.000 2.322 66 N HA 0.018 4.758 4.740 -0.000 0.000 0.194 66 N C 0.365 175.842 175.510 -0.055 0.000 1.126 66 N CA 0.121 53.132 53.050 -0.066 0.000 0.845 66 N CB 0.225 38.728 38.487 0.026 0.000 0.976 66 N HN 0.346 nan 8.380 nan 0.000 0.475 67 L N -0.135 121.047 121.223 -0.069 0.000 2.322 67 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 67 L C 0.288 177.062 176.870 -0.161 0.000 1.012 67 L CA -0.914 53.864 54.840 -0.104 0.000 0.815 67 L CB 1.704 43.736 42.059 -0.045 0.000 1.295 67 L HN -0.067 nan 8.230 nan 0.000 0.438 68 R N -0.129 120.136 120.500 -0.392 0.000 2.799 68 R HA 0.808 5.148 4.340 -0.000 0.000 0.270 68 R C -0.593 175.351 176.300 -0.595 0.000 1.010 68 R CA -0.408 55.422 56.100 -0.450 0.000 0.916 68 R CB 2.348 32.352 30.300 -0.493 0.000 1.228 68 R HN 0.870 nan 8.270 nan 0.000 0.469 69 G N 0.895 109.486 108.800 -0.350 0.000 2.318 69 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.367 69 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.367 69 G C -1.779 172.730 174.900 -0.653 0.000 1.260 69 G CA -0.480 44.397 45.100 -0.372 0.000 1.055 69 G HN 0.678 nan 8.290 nan 0.000 0.484 70 K N -2.291 117.604 120.400 -0.842 0.000 2.579 70 K HA 0.703 5.023 4.320 -0.000 0.000 0.284 70 K C 1.260 177.555 176.600 -0.509 0.000 0.990 70 K CA 0.034 55.911 56.287 -0.682 0.000 0.880 70 K CB 1.243 33.598 32.500 -0.242 0.000 1.488 70 K HN 1.320 nan 8.250 nan 0.000 0.425 71 S N -0.035 115.604 115.700 -0.102 0.000 2.387 71 S HA -0.171 4.299 4.470 -0.000 0.000 0.230 71 S C 1.863 176.474 174.600 0.020 0.000 1.035 71 S CA 1.464 59.709 58.200 0.076 0.000 1.014 71 S CB -0.959 62.323 63.200 0.136 0.000 0.836 71 S HN 0.816 nan 8.310 nan 0.000 0.466 72 G N 0.466 109.260 108.800 -0.010 0.000 2.448 72 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.218 72 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.218 72 G C 1.414 176.323 174.900 0.015 0.000 1.135 72 G CA 0.544 45.647 45.100 0.005 0.000 0.784 72 G HN 0.652 nan 8.290 nan 0.000 0.543 73 Q N -0.961 118.843 119.800 0.007 0.000 2.164 73 Q HA 0.390 4.730 4.340 -0.000 0.000 0.226 73 Q C 0.635 176.780 176.000 0.242 0.000 0.813 73 Q CA 0.166 56.027 55.803 0.096 0.000 0.978 73 Q CB 1.779 30.544 28.738 0.047 0.000 1.149 73 Q HN 0.449 nan 8.270 nan 0.000 0.489 74 G N 0.739 109.573 108.800 0.056 0.000 2.675 74 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.686 74 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.686 74 G C -1.376 173.456 174.900 -0.114 0.000 1.215 74 G CA -0.981 44.133 45.100 0.023 0.000 0.777 74 G HN 0.120 nan 8.290 nan 0.000 0.638 75 Y N 0.437 120.736 120.300 -0.001 0.000 2.342 75 Y HA 0.675 5.225 4.550 -0.000 0.000 0.334 75 Y C 0.750 176.611 175.900 -0.065 0.000 1.067 75 Y CA -0.099 57.963 58.100 -0.063 0.000 1.128 75 Y CB 1.695 40.100 38.460 -0.091 0.000 1.200 75 Y HN 0.804 nan 8.280 nan 0.000 0.464 76 Y N 0.288 120.624 120.300 0.059 0.000 2.576 76 Y HA 0.835 5.385 4.550 -0.000 0.000 0.346 76 Y C -1.756 174.162 175.900 0.031 0.000 1.018 76 Y CA -1.738 56.354 58.100 -0.014 0.000 1.050 76 Y CB 0.988 39.456 38.460 0.013 0.000 1.280 76 Y HN 0.406 nan 8.280 nan 0.000 0.474 77 V N 1.428 121.462 119.914 0.199 0.000 2.823 77 V HA 0.413 4.533 4.120 -0.000 0.000 0.312 77 V C -0.817 175.391 176.094 0.190 0.000 1.072 77 V CA -0.837 61.541 62.300 0.129 0.000 0.937 77 V CB 1.827 33.664 31.823 0.023 0.000 1.013 77 V HN 0.992 nan 8.190 nan 0.000 0.430 78 E N 5.082 125.397 120.200 0.190 0.000 2.331 78 E HA 0.524 4.874 4.350 -0.000 0.000 0.272 78 E C -0.858 175.786 176.600 0.074 0.000 1.036 78 E CA -0.264 56.235 56.400 0.165 0.000 0.864 78 E CB 0.968 30.791 29.700 0.205 0.000 1.035 78 E HN 0.690 nan 8.360 nan 0.000 0.408 79 M N 1.782 121.408 119.600 0.043 0.000 2.618 79 M HA 0.332 4.812 4.480 -0.000 0.000 0.281 79 M C -0.817 175.492 176.300 0.014 0.000 1.267 79 M CA -0.938 54.357 55.300 -0.009 0.000 0.845 79 M CB 2.534 35.094 32.600 -0.067 0.000 1.732 79 M HN 0.586 nan 8.290 nan 0.000 0.461 80 T N -0.379 114.179 114.554 0.007 0.000 2.876 80 T HA 0.841 5.190 4.350 -0.000 0.000 0.289 80 T C -0.813 173.904 174.700 0.028 0.000 1.014 80 T CA -0.779 61.333 62.100 0.018 0.000 0.986 80 T CB 1.614 70.491 68.868 0.016 0.000 1.021 80 T HN 0.728 nan 8.240 nan 0.000 0.458 81 V N -1.010 118.913 119.914 0.014 0.000 2.876 81 V HA 0.999 5.119 4.120 -0.000 0.000 0.312 81 V C 0.477 176.613 176.094 0.070 0.000 1.085 81 V CA 0.072 62.368 62.300 -0.008 0.000 0.945 81 V CB 0.694 32.369 31.823 -0.247 0.000 1.017 81 V HN 2.083 nan 8.190 nan 0.000 0.428 82 G N 2.817 111.693 108.800 0.128 0.000 2.795 82 G HA2 0.135 4.095 3.960 -0.000 0.000 0.664 82 G HA3 0.135 4.095 3.960 -0.000 0.000 0.664 82 G C -0.394 174.581 174.900 0.125 0.000 1.381 82 G CA -0.278 44.937 45.100 0.192 0.000 0.853 82 G HN 1.880 nan 8.290 nan 0.000 0.545 83 S N 2.366 118.137 115.700 0.118 0.000 2.707 83 S HA 0.689 5.159 4.470 -0.000 0.000 0.303 83 S C -2.178 172.462 174.600 0.067 0.000 1.132 83 S CA -0.572 57.675 58.200 0.080 0.000 1.046 83 S CB 2.749 65.993 63.200 0.073 0.000 1.004 83 S HN 0.818 nan 8.310 nan 0.000 0.483 84 P HA 0.254 nan 4.420 nan 0.000 0.270 84 P C -2.902 174.428 177.300 0.051 0.000 1.223 84 P CA -1.501 61.624 63.100 0.042 0.000 0.785 84 P CB -0.796 30.921 31.700 0.027 0.000 0.923 85 P HA 0.092 nan 4.420 nan 0.000 0.263 85 P C -0.480 176.844 177.300 0.039 0.000 1.195 85 P CA 0.685 63.811 63.100 0.043 0.000 0.762 85 P CB 0.129 31.846 31.700 0.028 0.000 0.799 86 Q N 1.716 121.546 119.800 0.050 0.000 2.347 86 Q HA 0.285 4.625 4.340 -0.000 0.000 0.262 86 Q C -0.323 175.692 176.000 0.024 0.000 0.980 86 Q CA -0.433 55.394 55.803 0.041 0.000 0.867 86 Q CB 1.091 29.881 28.738 0.086 0.000 1.242 86 Q HN 0.357 nan 8.270 nan 0.000 0.453 87 T N 3.836 118.398 114.554 0.013 0.000 2.832 87 T HA 0.467 4.816 4.350 -0.000 0.000 0.296 87 T C -0.187 174.516 174.700 0.005 0.000 0.968 87 T CA -0.060 62.049 62.100 0.016 0.000 1.107 87 T CB 0.274 69.157 68.868 0.025 0.000 0.916 87 T HN 0.341 nan 8.240 nan 0.000 0.517 88 L N 3.230 124.463 121.223 0.016 0.000 2.434 88 L HA 0.449 4.789 4.340 -0.000 0.000 0.260 88 L C -0.179 176.716 176.870 0.041 0.000 0.983 88 L CA -0.986 53.858 54.840 0.008 0.000 0.820 88 L CB 2.336 44.399 42.059 0.007 0.000 1.361 88 L HN 0.559 nan 8.230 nan 0.000 0.410 89 N N 2.520 121.232 118.700 0.020 0.000 2.434 89 N HA 0.527 5.267 4.740 -0.000 0.000 0.272 89 N C -1.158 174.406 175.510 0.089 0.000 1.040 89 N CA -0.562 52.513 53.050 0.043 0.000 0.956 89 N CB 1.304 39.666 38.487 -0.209 0.000 1.108 89 N HN 0.248 nan 8.380 nan 0.000 0.481 90 I N 3.075 123.723 120.570 0.129 0.000 2.436 90 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 90 I C -0.126 175.967 176.117 -0.039 0.000 1.010 90 I CA -0.858 60.481 61.300 0.065 0.000 1.098 90 I CB 1.342 39.383 38.000 0.069 0.000 1.266 90 I HN 0.427 nan 8.210 nan 0.000 0.434 91 L N 7.680 128.702 121.223 -0.334 0.000 2.513 91 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 91 L C -0.183 176.509 176.870 -0.296 0.000 1.187 91 L CA 0.390 54.895 54.840 -0.558 0.000 0.895 91 L CB 0.641 41.940 42.059 -1.268 0.000 1.147 91 L HN 0.342 nan 8.230 nan 0.000 0.483 92 V N 5.287 125.084 119.914 -0.194 0.000 2.405 92 V HA 0.218 4.338 4.120 -0.000 0.000 0.264 92 V C -0.267 175.726 176.094 -0.168 0.000 1.048 92 V CA -0.213 61.982 62.300 -0.175 0.000 0.966 92 V CB 0.783 32.526 31.823 -0.133 0.000 1.015 92 V HN 0.797 nan 8.190 nan 0.000 0.477 93 D N 3.300 123.598 120.400 -0.170 0.000 2.469 93 D HA 0.234 4.874 4.640 -0.000 0.000 0.251 93 D C 1.055 177.302 176.300 -0.088 0.000 1.173 93 D CA -0.238 53.694 54.000 -0.113 0.000 0.882 93 D CB 1.819 42.566 40.800 -0.089 0.000 1.129 93 D HN 0.566 nan 8.370 nan 0.000 0.549 94 T N -0.071 114.434 114.554 -0.082 0.000 3.148 94 T HA 0.152 4.502 4.350 -0.000 0.000 0.253 94 T C 1.486 176.293 174.700 0.179 0.000 1.134 94 T CA 0.289 62.383 62.100 -0.009 0.000 1.051 94 T CB 0.181 68.916 68.868 -0.222 0.000 0.959 94 T HN 0.303 nan 8.240 nan 0.000 0.525 95 G N 0.850 109.715 108.800 0.109 0.000 3.189 95 G HA2 0.437 4.397 3.960 -0.000 0.000 0.225 95 G HA3 0.437 4.397 3.960 -0.000 0.000 0.225 95 G C 0.310 175.295 174.900 0.141 0.000 1.159 95 G CA 0.111 45.308 45.100 0.162 0.000 0.763 95 G HN 0.756 nan 8.290 nan 0.000 0.549 96 S N -1.949 113.798 115.700 0.079 0.000 2.705 96 S HA 0.641 5.111 4.470 -0.000 0.000 0.280 96 S C -0.092 174.536 174.600 0.046 0.000 1.174 96 S CA -0.344 57.902 58.200 0.077 0.000 0.823 96 S CB 1.802 65.096 63.200 0.156 0.000 1.162 96 S HN -0.068 nan 8.310 nan 0.000 0.487 97 S N 0.209 115.953 115.700 0.073 0.000 2.846 97 S HA 0.395 4.865 4.470 -0.000 0.000 0.249 97 S C -0.609 174.073 174.600 0.138 0.000 1.028 97 S CA -0.457 57.784 58.200 0.069 0.000 1.043 97 S CB -0.409 62.810 63.200 0.031 0.000 0.990 97 S HN 0.663 nan 8.310 nan 0.000 0.564 98 N N 1.170 119.990 118.700 0.200 0.000 2.361 98 N HA 0.472 5.212 4.740 -0.000 0.000 0.302 98 N C -1.377 174.288 175.510 0.259 0.000 1.074 98 N CA -0.474 52.731 53.050 0.258 0.000 0.850 98 N CB 1.151 39.870 38.487 0.388 0.000 1.228 98 N HN 0.283 nan 8.380 nan 0.000 0.491 99 F N 1.936 121.920 119.950 0.057 0.000 2.371 99 F HA 0.665 5.192 4.527 -0.000 0.000 0.363 99 F C -0.514 175.234 175.800 -0.087 0.000 1.122 99 F CA -0.694 57.286 58.000 -0.032 0.000 1.129 99 F CB 0.289 39.285 39.000 -0.007 0.000 1.173 99 F HN 0.453 nan 8.300 nan 0.000 0.489 100 A N 6.136 128.759 122.820 -0.329 0.000 2.393 100 A HA 0.752 5.072 4.320 -0.000 0.000 0.306 100 A C -1.391 175.890 177.584 -0.506 0.000 1.050 100 A CA -0.548 51.124 52.037 -0.609 0.000 0.724 100 A CB 1.685 19.970 19.000 -1.192 0.000 1.248 100 A HN 0.897 nan 8.150 nan 0.000 0.424 101 V N -0.350 119.318 119.914 -0.410 0.000 2.925 101 V HA 0.931 5.051 4.120 -0.000 0.000 0.311 101 V C 0.371 176.501 176.094 0.060 0.000 1.104 101 V CA -0.262 61.952 62.300 -0.144 0.000 0.954 101 V CB 1.280 32.947 31.823 -0.261 0.000 1.022 101 V HN 1.655 nan 8.190 nan 0.000 0.427 102 G N 1.460 110.411 108.800 0.252 0.000 2.380 102 G HA2 0.526 4.486 3.960 -0.000 0.000 0.242 102 G HA3 0.526 4.486 3.960 -0.000 0.000 0.242 102 G C 0.502 175.502 174.900 0.167 0.000 1.298 102 G CA 0.162 45.405 45.100 0.237 0.000 0.878 102 G HN 1.987 nan 8.290 nan 0.000 0.542 103 A N 1.217 124.082 122.820 0.074 0.000 2.624 103 A HA 0.781 5.101 4.320 -0.000 0.000 0.287 103 A C 0.635 178.085 177.584 -0.222 0.000 1.087 103 A CA 0.759 52.840 52.037 0.074 0.000 0.964 103 A CB 0.128 19.166 19.000 0.063 0.000 1.231 103 A HN 1.909 nan 8.150 nan 0.000 0.551 104 A N -0.046 122.422 122.820 -0.587 0.000 2.604 104 A HA 0.742 5.062 4.320 -0.000 0.000 0.295 104 A C -3.303 173.693 177.584 -0.979 0.000 1.067 104 A CA -1.367 50.174 52.037 -0.827 0.000 0.683 104 A CB 0.479 19.290 19.000 -0.316 0.000 1.281 104 A HN 0.011 nan 8.150 nan 0.000 0.407 105 P HA 0.218 nan 4.420 nan 0.000 0.265 105 P C -0.815 176.382 177.300 -0.171 0.000 1.187 105 P CA 0.733 63.613 63.100 -0.367 0.000 0.766 105 P CB 0.165 31.776 31.700 -0.148 0.000 0.820 106 H N 4.090 123.036 119.070 -0.207 0.000 2.974 106 H HA 0.179 4.735 4.556 -0.000 0.000 0.366 106 H C -2.035 173.200 175.328 -0.154 0.000 1.155 106 H CA -1.895 54.032 56.048 -0.201 0.000 1.186 106 H CB 2.256 31.850 29.762 -0.280 0.000 1.799 106 H HN 0.211 nan 8.280 nan 0.000 0.541 107 P HA -0.123 nan 4.420 nan 0.000 0.218 107 P C 1.089 178.572 177.300 0.304 0.000 1.146 107 P CA 1.263 64.321 63.100 -0.070 0.000 0.813 107 P CB 0.004 31.547 31.700 -0.261 0.000 0.778 108 F N -1.054 119.076 119.950 0.300 0.000 2.765 108 F HA 0.201 4.728 4.527 -0.000 0.000 0.302 108 F C 1.220 176.959 175.800 -0.102 0.000 1.111 108 F CA -0.558 57.482 58.000 0.068 0.000 1.359 108 F CB 0.249 39.261 39.000 0.021 0.000 1.097 108 F HN -0.226 nan 8.300 nan 0.000 0.577 109 L N 0.914 122.175 121.223 0.064 0.000 2.329 109 L HA 0.272 4.612 4.340 -0.000 0.000 0.279 109 L C 0.837 177.728 176.870 0.036 0.000 1.014 109 L CA -0.715 54.064 54.840 -0.101 0.000 0.814 109 L CB 1.318 43.206 42.059 -0.286 0.000 1.257 109 L HN 0.135 nan 8.230 nan 0.000 0.424 110 H N 2.146 121.199 119.070 -0.029 0.000 2.542 110 H HA 0.326 4.882 4.556 -0.000 0.000 0.283 110 H C -0.244 175.072 175.328 -0.020 0.000 1.059 110 H CA -0.534 55.509 56.048 -0.009 0.000 1.162 110 H CB 0.552 30.298 29.762 -0.027 0.000 1.539 110 H HN 0.705 nan 8.280 nan 0.000 0.543 111 R N -0.327 120.034 120.500 -0.233 0.000 2.739 111 R HA 0.397 4.737 4.340 -0.000 0.000 0.266 111 R C -2.155 174.080 176.300 -0.108 0.000 1.044 111 R CA -0.940 55.017 56.100 -0.239 0.000 0.885 111 R CB 1.091 31.220 30.300 -0.284 0.000 1.260 111 R HN 0.095 nan 8.270 nan 0.000 0.477 112 Y N -1.484 118.753 120.300 -0.104 0.000 2.713 112 Y HA 0.489 5.039 4.550 -0.000 0.000 0.335 112 Y C -1.709 174.210 175.900 0.032 0.000 1.222 112 Y CA -1.692 56.373 58.100 -0.059 0.000 1.061 112 Y CB 0.511 38.926 38.460 -0.075 0.000 1.314 112 Y HN 0.594 nan 8.280 nan 0.000 0.453 113 Y N 2.859 123.235 120.300 0.127 0.000 2.496 113 Y HA 0.311 4.861 4.550 -0.000 0.000 0.334 113 Y C -0.434 175.515 175.900 0.081 0.000 1.080 113 Y CA -0.516 57.603 58.100 0.032 0.000 1.355 113 Y CB 0.710 39.165 38.460 -0.008 0.000 1.193 113 Y HN 0.666 nan 8.280 nan 0.000 0.523 114 Q N 7.350 127.062 119.800 -0.147 0.000 2.509 114 Q HA 0.260 4.599 4.340 -0.000 0.000 0.236 114 Q C 1.049 176.754 176.000 -0.493 0.000 1.073 114 Q CA -0.431 55.216 55.803 -0.260 0.000 0.867 114 Q CB 0.921 29.554 28.738 -0.174 0.000 1.181 114 Q HN 0.818 nan 8.270 nan 0.000 0.526 115 R N 1.165 121.163 120.500 -0.837 0.000 2.103 115 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 115 R C 2.075 178.051 176.300 -0.540 0.000 1.142 115 R CA 1.672 57.176 56.100 -0.992 0.000 0.960 115 R CB 0.074 29.595 30.300 -1.299 0.000 0.858 115 R HN 0.577 nan 8.270 nan 0.000 0.439 116 Q N 1.080 120.671 119.800 -0.348 0.000 2.437 116 Q HA -0.121 4.219 4.340 -0.000 0.000 0.210 116 Q C 1.393 177.335 176.000 -0.096 0.000 0.972 116 Q CA 1.403 57.105 55.803 -0.169 0.000 0.903 116 Q CB -0.090 28.579 28.738 -0.114 0.000 0.967 116 Q HN 0.446 nan 8.270 nan 0.000 0.486 117 L N 0.528 121.684 121.223 -0.111 0.000 2.607 117 L HA 0.273 4.613 4.340 -0.000 0.000 0.228 117 L C 0.726 177.593 176.870 -0.005 0.000 1.123 117 L CA -0.173 54.637 54.840 -0.050 0.000 0.890 117 L CB 0.411 42.436 42.059 -0.057 0.000 1.103 117 L HN -0.011 nan 8.230 nan 0.000 0.468 118 S N -0.420 115.285 115.700 0.009 0.000 2.438 118 S HA 0.187 4.656 4.470 -0.000 0.000 0.316 118 S C 1.204 175.880 174.600 0.125 0.000 1.084 118 S CA -0.471 57.787 58.200 0.096 0.000 1.107 118 S CB 1.290 64.603 63.200 0.187 0.000 0.981 118 S HN 0.309 nan 8.310 nan 0.000 0.466 119 S N 2.965 118.725 115.700 0.101 0.000 2.481 119 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 119 S C 1.369 176.033 174.600 0.107 0.000 0.996 119 S CA 1.106 59.361 58.200 0.092 0.000 0.942 119 S CB -0.689 62.548 63.200 0.062 0.000 0.768 119 S HN 0.844 nan 8.310 nan 0.000 0.520 120 T N -2.047 112.586 114.554 0.132 0.000 3.105 120 T HA 0.239 4.589 4.350 -0.000 0.000 0.253 120 T C 0.135 174.931 174.700 0.161 0.000 1.047 120 T CA -0.667 61.505 62.100 0.120 0.000 0.944 120 T CB -0.714 68.217 68.868 0.105 0.000 1.016 120 T HN 0.433 nan 8.240 nan 0.000 0.544 121 Y N 3.008 123.361 120.300 0.089 0.000 2.511 121 Y HA 0.438 4.988 4.550 -0.000 0.000 0.332 121 Y C 0.071 176.015 175.900 0.074 0.000 1.177 121 Y CA -1.150 57.014 58.100 0.106 0.000 1.422 121 Y CB 0.464 38.969 38.460 0.076 0.000 1.271 121 Y HN 0.041 nan 8.280 nan 0.000 0.550 122 R N 4.826 124.895 120.500 -0.719 0.000 2.476 122 R HA 0.161 4.500 4.340 -0.000 0.000 0.305 122 R C -1.577 174.204 176.300 -0.866 0.000 0.965 122 R CA -1.005 54.715 56.100 -0.632 0.000 0.867 122 R CB 1.141 31.298 30.300 -0.239 0.000 1.176 122 R HN 0.668 nan 8.270 nan 0.000 0.447 123 D N 3.393 123.342 120.400 -0.752 0.000 2.317 123 D HA 0.067 4.707 4.640 -0.000 0.000 0.252 123 D C 0.670 176.896 176.300 -0.124 0.000 1.174 123 D CA -0.113 53.684 54.000 -0.338 0.000 0.866 123 D CB 1.147 41.905 40.800 -0.069 0.000 1.127 123 D HN 0.484 nan 8.370 nan 0.000 0.467 124 L N 3.597 124.799 121.223 -0.035 0.000 2.591 124 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 124 L C 0.915 177.797 176.870 0.020 0.000 1.133 124 L CA -0.085 54.754 54.840 -0.002 0.000 0.880 124 L CB -0.167 41.908 42.059 0.027 0.000 1.033 124 L HN 0.507 nan 8.230 nan 0.000 0.450 125 R N 0.596 121.117 120.500 0.035 0.000 3.416 125 R HA -0.203 4.137 4.340 -0.000 0.000 0.263 125 R C -0.017 176.306 176.300 0.039 0.000 1.053 125 R CA 0.671 56.794 56.100 0.039 0.000 0.705 125 R CB -1.742 28.572 30.300 0.023 0.000 1.124 125 R HN 0.284 nan 8.270 nan 0.000 0.444 126 K N -0.120 120.311 120.400 0.052 0.000 2.523 126 K HA 0.521 4.840 4.320 -0.000 0.000 0.257 126 K C -0.180 176.457 176.600 0.062 0.000 0.932 126 K CA -0.158 56.157 56.287 0.047 0.000 0.812 126 K CB 1.997 34.522 32.500 0.042 0.000 1.326 126 K HN 0.129 nan 8.250 nan 0.000 0.433 127 G N 0.816 109.647 108.800 0.051 0.000 2.511 127 G HA2 0.602 4.562 3.960 -0.000 0.000 0.316 127 G HA3 0.602 4.562 3.960 -0.000 0.000 0.316 127 G C -1.366 173.569 174.900 0.060 0.000 1.210 127 G CA -0.575 44.562 45.100 0.062 0.000 0.969 127 G HN 0.409 nan 8.290 nan 0.000 0.492 128 V N 0.145 120.102 119.914 0.070 0.000 2.752 128 V HA 0.590 4.710 4.120 -0.000 0.000 0.302 128 V C -2.136 173.940 176.094 -0.030 0.000 1.133 128 V CA -0.928 61.384 62.300 0.020 0.000 0.919 128 V CB 1.580 33.431 31.823 0.046 0.000 1.026 128 V HN 0.811 nan 8.190 nan 0.000 0.429 129 Y N 6.193 126.339 120.300 -0.256 0.000 2.328 129 Y HA 0.753 5.303 4.550 -0.000 0.000 0.336 129 Y C -0.807 174.771 175.900 -0.537 0.000 0.960 129 Y CA -0.884 57.010 58.100 -0.343 0.000 1.134 129 Y CB 2.077 40.408 38.460 -0.214 0.000 1.166 129 Y HN 0.433 nan 8.280 nan 0.000 0.464 130 V N 9.527 128.682 119.914 -1.264 0.000 2.289 130 V HA 0.368 4.488 4.120 -0.000 0.000 0.272 130 V C -2.470 172.742 176.094 -1.470 0.000 1.026 130 V CA -1.514 59.923 62.300 -1.439 0.000 0.807 130 V CB 0.818 31.514 31.823 -1.879 0.000 1.044 130 V HN 0.656 nan 8.190 nan 0.000 0.443 131 P HA 0.525 nan 4.420 nan 0.000 0.294 131 P C -1.610 175.276 177.300 -0.690 0.000 1.294 131 P CA -0.379 62.184 63.100 -0.896 0.000 0.827 131 P CB 1.644 32.916 31.700 -0.712 0.000 0.992 132 Y N -0.438 119.756 120.300 -0.177 0.000 2.633 132 Y HA 0.284 4.834 4.550 -0.000 0.000 0.339 132 Y C 2.119 177.999 175.900 -0.034 0.000 1.045 132 Y CA -0.517 57.536 58.100 -0.078 0.000 1.098 132 Y CB 0.860 39.304 38.460 -0.026 0.000 1.296 132 Y HN 0.182 nan 8.280 nan 0.000 0.494 133 T N 0.058 114.716 114.554 0.172 0.000 2.788 133 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 133 T C 1.534 176.292 174.700 0.096 0.000 1.044 133 T CA 1.652 63.808 62.100 0.094 0.000 1.139 133 T CB -0.043 68.861 68.868 0.061 0.000 0.867 133 T HN 0.614 nan 8.240 nan 0.000 0.454 134 Q N 0.823 120.691 119.800 0.113 0.000 2.424 134 Q HA 0.353 4.693 4.340 -0.000 0.000 0.204 134 Q C 0.998 177.082 176.000 0.140 0.000 0.933 134 Q CA 0.310 56.171 55.803 0.097 0.000 0.929 134 Q CB 0.204 28.976 28.738 0.056 0.000 1.037 134 Q HN 0.508 nan 8.270 nan 0.000 0.511 135 G N 0.440 109.358 108.800 0.197 0.000 2.340 135 G HA2 0.462 4.422 3.960 -0.000 0.000 0.299 135 G HA3 0.462 4.422 3.960 -0.000 0.000 0.299 135 G C -1.932 173.100 174.900 0.221 0.000 1.291 135 G CA -0.433 44.800 45.100 0.221 0.000 0.841 135 G HN 0.230 nan 8.290 nan 0.000 0.500 136 K N -1.252 119.261 120.400 0.189 0.000 2.587 136 K HA 0.617 4.937 4.320 -0.000 0.000 0.276 136 K C -1.563 175.076 176.600 0.065 0.000 0.956 136 K CA -1.099 55.180 56.287 -0.013 0.000 0.857 136 K CB 1.991 34.418 32.500 -0.122 0.000 1.431 136 K HN 1.207 nan 8.250 nan 0.000 0.420 137 W N 1.036 122.201 121.300 -0.226 0.000 3.127 137 W HA 0.631 5.291 4.660 -0.000 0.000 0.330 137 W C -1.529 174.899 176.519 -0.151 0.000 1.187 137 W CA -0.669 56.520 57.345 -0.259 0.000 1.198 137 W CB 1.421 30.495 29.460 -0.643 0.000 1.408 137 W HN 0.737 nan 8.180 nan 0.000 0.529 138 E N 1.313 121.690 120.200 0.295 0.000 2.222 138 E HA 0.709 5.059 4.350 -0.000 0.000 0.267 138 E C -0.552 176.243 176.600 0.324 0.000 0.884 138 E CA -0.353 56.199 56.400 0.253 0.000 0.764 138 E CB 1.885 31.708 29.700 0.205 0.000 1.169 138 E HN 0.809 nan 8.360 nan 0.000 0.413 139 G N 2.444 111.425 108.800 0.303 0.000 2.687 139 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 139 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 139 G C -1.266 173.746 174.900 0.186 0.000 1.420 139 G CA -0.767 44.495 45.100 0.270 0.000 0.796 139 G HN 0.465 nan 8.290 nan 0.000 0.485 140 E N 0.124 120.418 120.200 0.157 0.000 2.176 140 E HA 0.416 4.766 4.350 -0.000 0.000 0.267 140 E C -0.474 176.224 176.600 0.164 0.000 0.893 140 E CA -0.512 55.970 56.400 0.137 0.000 0.761 140 E CB 2.533 32.300 29.700 0.112 0.000 1.133 140 E HN 0.249 nan 8.360 nan 0.000 0.409 141 L N 2.090 123.404 121.223 0.151 0.000 2.395 141 L HA 0.650 4.990 4.340 -0.000 0.000 0.269 141 L C 0.732 177.699 176.870 0.161 0.000 1.133 141 L CA -0.034 54.897 54.840 0.152 0.000 0.812 141 L CB 0.907 43.038 42.059 0.119 0.000 1.125 141 L HN 0.724 nan 8.230 nan 0.000 0.452 142 G N 0.259 109.160 108.800 0.168 0.000 2.488 142 G HA2 0.540 4.500 3.960 -0.000 0.000 0.301 142 G HA3 0.540 4.500 3.960 -0.000 0.000 0.301 142 G C -1.285 173.693 174.900 0.129 0.000 1.339 142 G CA -0.012 45.164 45.100 0.127 0.000 0.803 142 G HN 0.619 nan 8.290 nan 0.000 0.482 143 T N -2.088 112.507 114.554 0.069 0.000 2.901 143 T HA 0.796 5.146 4.350 -0.000 0.000 0.293 143 T C -1.497 173.294 174.700 0.151 0.000 1.084 143 T CA -0.571 61.594 62.100 0.109 0.000 1.008 143 T CB 2.988 71.890 68.868 0.056 0.000 1.170 143 T HN 0.725 nan 8.240 nan 0.000 0.509 144 D N -0.285 120.219 120.400 0.173 0.000 2.725 144 D HA 0.310 4.950 4.640 -0.000 0.000 0.292 144 D C -1.075 175.316 176.300 0.151 0.000 1.288 144 D CA -0.618 53.497 54.000 0.191 0.000 0.784 144 D CB 1.742 42.715 40.800 0.288 0.000 1.308 144 D HN 0.691 nan 8.370 nan 0.000 0.429 145 L N 1.107 122.410 121.223 0.133 0.000 2.331 145 L HA 0.506 4.846 4.340 -0.000 0.000 0.278 145 L C -0.130 176.810 176.870 0.117 0.000 1.106 145 L CA -0.582 54.322 54.840 0.107 0.000 0.824 145 L CB 1.159 43.267 42.059 0.083 0.000 1.142 145 L HN 0.075 nan 8.230 nan 0.000 0.443 146 V N 2.122 122.115 119.914 0.132 0.000 2.735 146 V HA 0.605 4.725 4.120 -0.000 0.000 0.310 146 V C -0.254 175.907 176.094 0.112 0.000 1.061 146 V CA -0.419 61.964 62.300 0.137 0.000 0.913 146 V CB 2.157 34.109 31.823 0.214 0.000 1.005 146 V HN 0.871 nan 8.190 nan 0.000 0.428 147 S N 3.345 119.079 115.700 0.056 0.000 2.618 147 S HA 0.737 5.207 4.470 -0.000 0.000 0.277 147 S C -0.905 173.693 174.600 -0.004 0.000 1.138 147 S CA -0.604 57.621 58.200 0.041 0.000 0.844 147 S CB 2.063 65.278 63.200 0.024 0.000 1.127 147 S HN 0.551 nan 8.310 nan 0.000 0.474 148 I N 2.350 122.921 120.570 0.002 0.000 2.495 148 I HA 0.276 4.446 4.170 -0.000 0.000 0.277 148 I C -2.095 174.003 176.117 -0.031 0.000 1.045 148 I CA -2.177 59.112 61.300 -0.017 0.000 1.135 148 I CB 1.808 39.810 38.000 0.002 0.000 1.241 148 I HN 0.380 nan 8.210 nan 0.000 0.469 149 P HA -0.211 nan 4.420 nan 0.000 0.217 149 P C 0.486 177.579 177.300 -0.345 0.000 1.158 149 P CA 1.641 64.598 63.100 -0.238 0.000 0.887 149 P CB 0.033 31.545 31.700 -0.313 0.000 0.792 150 H N -1.113 117.980 119.070 0.037 0.000 2.452 150 H HA 0.543 5.099 4.556 -0.000 0.000 0.240 150 H C 0.955 176.311 175.328 0.048 0.000 1.498 150 H CA 0.102 56.176 56.048 0.043 0.000 1.142 150 H CB -0.195 29.592 29.762 0.040 0.000 1.599 150 H HN 0.137 nan 8.280 nan 0.000 0.527 151 G N 0.931 109.789 108.800 0.096 0.000 2.846 151 G HA2 0.269 4.229 3.960 -0.000 0.000 0.299 151 G HA3 0.269 4.229 3.960 -0.000 0.000 0.299 151 G C -2.688 172.264 174.900 0.087 0.000 1.242 151 G CA -1.135 44.022 45.100 0.095 0.000 0.800 151 G HN -0.035 nan 8.290 nan 0.000 0.538 152 P HA 0.076 nan 4.420 nan 0.000 0.267 152 P C -0.618 176.713 177.300 0.052 0.000 1.200 152 P CA -0.019 63.128 63.100 0.079 0.000 0.772 152 P CB 0.767 32.503 31.700 0.062 0.000 0.855 153 N N 2.167 120.896 118.700 0.049 0.000 3.178 153 N HA 0.208 4.948 4.740 -0.000 0.000 0.300 153 N C -0.398 175.128 175.510 0.026 0.000 1.242 153 N CA -0.267 52.802 53.050 0.032 0.000 1.192 153 N CB -0.855 37.650 38.487 0.030 0.000 1.463 153 N HN 0.232 nan 8.380 nan 0.000 0.539 154 V N -1.956 117.972 119.914 0.022 0.000 3.181 154 V HA 0.744 4.864 4.120 -0.000 0.000 0.308 154 V C -0.243 175.860 176.094 0.015 0.000 1.214 154 V CA -0.800 61.509 62.300 0.014 0.000 1.053 154 V CB 1.869 33.691 31.823 -0.001 0.000 1.069 154 V HN 0.094 nan 8.190 nan 0.000 0.441 155 T N 1.862 116.423 114.554 0.010 0.000 2.881 155 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 155 T C -0.586 174.117 174.700 0.004 0.000 1.000 155 T CA -0.269 61.844 62.100 0.022 0.000 0.978 155 T CB 1.418 70.302 68.868 0.026 0.000 0.997 155 T HN 1.626 nan 8.240 nan 0.000 0.443 156 V N 1.178 121.099 119.914 0.013 0.000 3.040 156 V HA 0.760 4.880 4.120 -0.000 0.000 0.312 156 V C -0.504 175.604 176.094 0.023 0.000 1.115 156 V CA -1.524 60.761 62.300 -0.026 0.000 0.998 156 V CB 2.076 33.817 31.823 -0.137 0.000 1.042 156 V HN 0.857 nan 8.190 nan 0.000 0.433 157 R N 2.060 122.564 120.500 0.006 0.000 2.207 157 R HA 0.811 5.151 4.340 -0.000 0.000 0.334 157 R C -0.325 176.003 176.300 0.047 0.000 1.013 157 R CA 0.309 56.436 56.100 0.045 0.000 0.858 157 R CB 0.932 31.251 30.300 0.032 0.000 1.094 157 R HN 1.270 nan 8.270 nan 0.000 0.457 158 A N 3.922 126.817 122.820 0.124 0.000 2.435 158 A HA 0.467 4.786 4.320 -0.000 0.000 0.296 158 A C -1.042 176.672 177.584 0.216 0.000 1.147 158 A CA -1.083 51.052 52.037 0.163 0.000 0.775 158 A CB 1.288 20.456 19.000 0.280 0.000 1.340 158 A HN 0.775 nan 8.150 nan 0.000 0.427 159 N N 0.144 118.977 118.700 0.222 0.000 2.530 159 N HA 0.464 5.204 4.740 -0.000 0.000 0.273 159 N C -0.980 174.693 175.510 0.273 0.000 1.173 159 N CA 0.507 53.682 53.050 0.208 0.000 0.967 159 N CB 0.797 39.387 38.487 0.172 0.000 1.109 159 N HN 0.502 nan 8.380 nan 0.000 0.453 160 I N 0.709 121.379 120.570 0.166 0.000 2.534 160 I HA 0.311 4.481 4.170 -0.000 0.000 0.288 160 I C -0.465 175.674 176.117 0.036 0.000 1.077 160 I CA -0.983 60.317 61.300 -0.001 0.000 1.051 160 I CB 1.979 39.916 38.000 -0.106 0.000 1.234 160 I HN 0.373 nan 8.210 nan 0.000 0.425 161 A N 4.986 127.776 122.820 -0.050 0.000 2.260 161 A HA 0.770 5.090 4.320 -0.000 0.000 0.312 161 A C 0.224 177.787 177.584 -0.035 0.000 1.321 161 A CA -0.442 51.619 52.037 0.040 0.000 0.928 161 A CB 0.561 19.631 19.000 0.116 0.000 1.158 161 A HN 0.800 nan 8.150 nan 0.000 0.542 162 A N 4.155 127.031 122.820 0.093 0.000 2.437 162 A HA 0.519 4.839 4.320 -0.000 0.000 0.303 162 A C 0.155 177.783 177.584 0.072 0.000 1.324 162 A CA -0.308 51.794 52.037 0.108 0.000 0.983 162 A CB -0.535 18.545 19.000 0.134 0.000 1.142 162 A HN 0.773 nan 8.150 nan 0.000 0.541 163 I N 3.386 123.968 120.570 0.020 0.000 2.587 163 I HA 0.023 4.193 4.170 -0.000 0.000 0.284 163 I C 1.576 177.753 176.117 0.099 0.000 1.134 163 I CA 0.488 61.823 61.300 0.058 0.000 1.410 163 I CB 0.875 38.862 38.000 -0.020 0.000 1.392 163 I HN 0.834 nan 8.210 nan 0.000 0.545 164 T N 1.176 115.797 114.554 0.111 0.000 2.969 164 T HA 0.286 4.636 4.350 -0.000 0.000 0.250 164 T C 0.479 175.237 174.700 0.097 0.000 1.021 164 T CA -0.122 62.019 62.100 0.069 0.000 1.003 164 T CB 0.321 69.217 68.868 0.047 0.000 1.040 164 T HN 0.568 nan 8.240 nan 0.000 0.492 165 E N 0.988 121.276 120.200 0.147 0.000 2.331 165 E HA 0.607 4.956 4.350 -0.000 0.000 0.275 165 E C -1.430 175.293 176.600 0.205 0.000 0.895 165 E CA -0.846 55.648 56.400 0.157 0.000 0.753 165 E CB 2.456 32.225 29.700 0.116 0.000 1.216 165 E HN 0.398 nan 8.360 nan 0.000 0.434 166 S N 1.193 117.029 115.700 0.227 0.000 2.565 166 S HA 0.548 5.018 4.470 -0.000 0.000 0.269 166 S C -1.710 173.027 174.600 0.229 0.000 1.153 166 S CA -1.018 57.320 58.200 0.230 0.000 0.835 166 S CB 2.187 65.515 63.200 0.214 0.000 1.122 166 S HN 0.446 nan 8.310 nan 0.000 0.462 167 D N 0.580 121.110 120.400 0.218 0.000 2.476 167 D HA 0.369 5.009 4.640 -0.000 0.000 0.251 167 D C -0.610 175.822 176.300 0.220 0.000 1.291 167 D CA -0.363 53.752 54.000 0.193 0.000 0.939 167 D CB 0.693 41.583 40.800 0.150 0.000 1.221 167 D HN 0.740 nan 8.370 nan 0.000 0.567 168 K N 2.128 122.663 120.400 0.226 0.000 3.069 168 K HA -0.255 4.065 4.320 -0.000 0.000 0.267 168 K C 0.414 177.163 176.600 0.248 0.000 1.082 168 K CA 0.541 56.964 56.287 0.225 0.000 0.782 168 K CB -1.393 31.216 32.500 0.181 0.000 1.230 168 K HN 0.417 nan 8.250 nan 0.000 0.488 169 F N 0.420 120.405 119.950 0.058 0.000 2.164 169 F HA 0.209 4.736 4.527 -0.000 0.000 0.287 169 F C 0.753 176.507 175.800 -0.077 0.000 1.086 169 F CA 0.343 58.314 58.000 -0.049 0.000 1.249 169 F CB 0.189 39.020 39.000 -0.282 0.000 1.059 169 F HN -0.041 nan 8.300 nan 0.000 0.490 170 F N 1.748 121.650 119.950 -0.079 0.000 2.459 170 F HA 0.280 4.807 4.527 -0.000 0.000 0.346 170 F C 0.085 175.800 175.800 -0.142 0.000 1.128 170 F CA -0.231 57.544 58.000 -0.376 0.000 1.268 170 F CB 0.323 39.082 39.000 -0.401 0.000 1.161 170 F HN -0.266 nan 8.300 nan 0.000 0.583 171 I N 2.407 122.802 120.570 -0.292 0.000 2.362 171 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 171 I C -0.071 175.738 176.117 -0.514 0.000 0.994 171 I CA -0.624 60.505 61.300 -0.286 0.000 1.158 171 I CB 1.423 39.245 38.000 -0.296 0.000 1.315 171 I HN 0.599 nan 8.210 nan 0.000 0.451 172 N N 4.758 122.920 118.700 -0.896 0.000 2.411 172 N HA 0.054 4.794 4.740 -0.000 0.000 0.265 172 N C 1.037 176.228 175.510 -0.531 0.000 1.266 172 N CA 1.023 53.405 53.050 -1.115 0.000 0.889 172 N CB 0.429 38.080 38.487 -1.393 0.000 1.069 172 N HN 1.005 nan 8.380 nan 0.000 0.476 173 G N 1.746 110.312 108.800 -0.392 0.000 2.157 173 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.248 173 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.248 173 G C 0.915 175.677 174.900 -0.229 0.000 0.979 173 G CA 0.564 45.514 45.100 -0.250 0.000 0.650 173 G HN 0.747 nan 8.290 nan 0.000 0.529 174 S N -0.011 115.474 115.700 -0.359 0.000 2.406 174 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 174 S C 1.404 175.832 174.600 -0.287 0.000 1.020 174 S CA 1.423 59.403 58.200 -0.367 0.000 0.965 174 S CB -0.203 62.461 63.200 -0.893 0.000 0.798 174 S HN 1.673 nan 8.310 nan 0.000 0.488 175 N N 0.195 118.684 118.700 -0.352 0.000 2.925 175 N HA -0.115 4.625 4.740 -0.000 0.000 0.244 175 N C -0.454 174.785 175.510 -0.452 0.000 1.000 175 N CA 1.407 54.293 53.050 -0.274 0.000 0.895 175 N CB -1.833 36.573 38.487 -0.135 0.000 1.119 175 N HN 0.877 nan 8.380 nan 0.000 0.569 176 W N -0.527 120.510 121.300 -0.437 0.000 2.689 176 W HA 0.717 5.378 4.660 0.000 0.000 0.340 176 W C 0.017 176.424 176.519 -0.187 0.000 1.060 176 W CA -0.629 56.468 57.345 -0.414 0.000 1.218 176 W CB 0.634 29.880 29.460 -0.358 0.000 1.410 176 W HN -0.110 nan 8.180 nan 0.000 0.528 177 E N 1.545 121.870 120.200 0.209 0.000 2.583 177 E HA 0.359 4.709 4.350 -0.000 0.000 0.213 177 E C 0.556 177.410 176.600 0.423 0.000 0.989 177 E CA -0.022 56.474 56.400 0.159 0.000 0.991 177 E CB 1.264 30.935 29.700 -0.048 0.000 1.040 177 E HN 0.653 nan 8.360 nan 0.000 0.481 178 G N -0.105 108.991 108.800 0.492 0.000 2.606 178 G HA2 0.626 4.586 3.960 -0.000 0.000 0.300 178 G HA3 0.626 4.586 3.960 -0.000 0.000 0.300 178 G C -1.709 173.280 174.900 0.147 0.000 1.360 178 G CA -0.704 44.591 45.100 0.326 0.000 0.783 178 G HN 0.072 nan 8.290 nan 0.000 0.484 179 I N -0.367 120.247 120.570 0.074 0.000 2.686 179 I HA 0.646 4.816 4.170 -0.000 0.000 0.295 179 I C -1.614 174.554 176.117 0.085 0.000 1.114 179 I CA -1.210 60.073 61.300 -0.028 0.000 1.038 179 I CB 2.156 40.184 38.000 0.046 0.000 1.238 179 I HN 0.450 nan 8.210 nan 0.000 0.420 180 L N 7.680 128.894 121.223 -0.015 0.000 2.313 180 L HA 0.610 4.950 4.340 -0.000 0.000 0.273 180 L C 0.018 176.850 176.870 -0.064 0.000 1.028 180 L CA -0.079 54.733 54.840 -0.046 0.000 0.871 180 L CB 0.927 42.836 42.059 -0.251 0.000 1.242 180 L HN 0.623 nan 8.230 nan 0.000 0.434 181 G N 5.146 113.965 108.800 0.033 0.000 2.372 181 G HA2 0.336 4.296 3.960 -0.000 0.000 0.286 181 G HA3 0.336 4.296 3.960 -0.000 0.000 0.286 181 G C 0.509 175.401 174.900 -0.014 0.000 1.153 181 G CA -0.354 44.764 45.100 0.030 0.000 0.985 181 G HN 0.737 nan 8.290 nan 0.000 0.429 182 L N 1.972 123.144 121.223 -0.086 0.000 2.607 182 L HA 0.238 4.577 4.340 -0.000 0.000 0.228 182 L C 1.929 178.783 176.870 -0.027 0.000 1.123 182 L CA -0.134 54.614 54.840 -0.154 0.000 0.890 182 L CB -0.100 41.671 42.059 -0.479 0.000 1.103 182 L HN 0.582 nan 8.230 nan 0.000 0.468 183 A N -0.866 121.931 122.820 -0.039 0.000 2.275 183 A HA 0.378 4.698 4.320 -0.000 0.000 0.282 183 A C -0.580 176.796 177.584 -0.347 0.000 1.275 183 A CA -0.191 51.670 52.037 -0.294 0.000 0.842 183 A CB 0.018 18.903 19.000 -0.191 0.000 1.280 183 A HN 0.090 nan 8.150 nan 0.000 0.508 184 Y N -1.591 118.602 120.300 -0.180 0.000 2.298 184 Y HA 0.398 4.947 4.550 -0.000 0.000 0.329 184 Y C 1.701 177.590 175.900 -0.019 0.000 1.293 184 Y CA 0.293 58.357 58.100 -0.060 0.000 1.388 184 Y CB 0.630 39.061 38.460 -0.049 0.000 1.309 184 Y HN 0.658 nan 8.280 nan 0.000 0.544 185 A N 0.448 123.386 122.820 0.198 0.000 1.978 185 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 185 A C 2.012 179.654 177.584 0.096 0.000 1.170 185 A CA 1.889 53.998 52.037 0.120 0.000 0.636 185 A CB -0.803 18.262 19.000 0.109 0.000 0.810 185 A HN 0.957 nan 8.150 nan 0.000 0.448 186 E N 0.118 120.387 120.200 0.116 0.000 2.171 186 E HA -0.202 4.147 4.350 -0.000 0.000 0.197 186 E C 1.485 178.135 176.600 0.082 0.000 0.997 186 E CA 1.590 58.046 56.400 0.095 0.000 0.810 186 E CB -0.253 29.520 29.700 0.120 0.000 0.738 186 E HN 0.851 nan 8.360 nan 0.000 0.467 187 I N -2.534 118.060 120.570 0.040 0.000 3.891 187 I HA 0.397 4.566 4.170 -0.000 0.000 0.331 187 I C 0.433 176.542 176.117 -0.014 0.000 1.406 187 I CA -0.606 60.672 61.300 -0.037 0.000 1.139 187 I CB 0.466 38.291 38.000 -0.291 0.000 1.056 187 I HN -0.109 nan 8.210 nan 0.000 0.399 188 A N 1.859 124.695 122.820 0.027 0.000 2.407 188 A HA 0.567 4.886 4.320 -0.000 0.000 0.248 188 A C 0.113 177.714 177.584 0.028 0.000 1.082 188 A CA -0.336 51.731 52.037 0.049 0.000 0.785 188 A CB 0.419 19.463 19.000 0.072 0.000 1.020 188 A HN 0.342 nan 8.150 nan 0.000 0.489 189 R N 2.106 122.620 120.500 0.023 0.000 2.474 189 R HA 0.354 4.694 4.340 -0.000 0.000 0.295 189 R C -2.018 174.288 176.300 0.010 0.000 0.980 189 R CA -2.247 53.831 56.100 -0.037 0.000 0.934 189 R CB 1.202 31.408 30.300 -0.156 0.000 1.101 189 R HN 0.572 nan 8.270 nan 0.000 0.469 190 P HA -0.064 nan 4.420 nan 0.000 0.227 190 P C -0.639 176.656 177.300 -0.007 0.000 1.161 190 P CA 0.895 63.983 63.100 -0.021 0.000 0.788 190 P CB 0.527 32.224 31.700 -0.005 0.000 0.822 191 D N -2.064 118.343 120.400 0.012 0.000 2.692 191 D HA 0.080 4.720 4.640 -0.000 0.000 0.303 191 D C -0.261 176.058 176.300 0.032 0.000 1.278 191 D CA -0.675 53.336 54.000 0.018 0.000 0.852 191 D CB -0.304 40.505 40.800 0.016 0.000 1.375 191 D HN -0.318 nan 8.370 nan 0.000 0.453 192 D N -0.759 119.660 120.400 0.033 0.000 2.392 192 D HA -0.100 4.540 4.640 -0.000 0.000 0.228 192 D C 1.302 177.627 176.300 0.042 0.000 1.003 192 D CA 0.797 54.822 54.000 0.043 0.000 0.917 192 D CB -0.353 40.472 40.800 0.041 0.000 0.890 192 D HN 0.296 nan 8.370 nan 0.000 0.532 193 S N -0.719 115.003 115.700 0.036 0.000 2.527 193 S HA -0.004 4.466 4.470 -0.000 0.000 0.222 193 S C 0.788 175.414 174.600 0.043 0.000 0.985 193 S CA -0.559 57.662 58.200 0.034 0.000 0.921 193 S CB -0.388 62.828 63.200 0.027 0.000 0.772 193 S HN 0.224 nan 8.310 nan 0.000 0.529 194 L N 3.333 124.589 121.223 0.054 0.000 2.356 194 L HA 0.384 4.724 4.340 -0.000 0.000 0.282 194 L C 0.169 177.086 176.870 0.079 0.000 1.132 194 L CA -0.286 54.596 54.840 0.070 0.000 0.923 194 L CB 0.131 42.240 42.059 0.084 0.000 1.278 194 L HN 0.283 nan 8.230 nan 0.000 0.436 195 E N 6.141 126.382 120.200 0.068 0.000 2.585 195 E HA 0.036 4.386 4.350 -0.000 0.000 0.252 195 E C -2.111 174.541 176.600 0.087 0.000 0.981 195 E CA -1.273 55.165 56.400 0.065 0.000 0.943 195 E CB 0.549 30.271 29.700 0.036 0.000 0.923 195 E HN 0.417 nan 8.360 nan 0.000 0.486 196 P HA -0.046 nan 4.420 nan 0.000 0.272 196 P C -0.018 177.350 177.300 0.112 0.000 1.230 196 P CA -0.168 63.007 63.100 0.125 0.000 0.788 196 P CB 0.371 32.133 31.700 0.103 0.000 0.949 197 F N 1.850 121.806 119.950 0.010 0.000 2.065 197 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 197 F C 1.997 177.753 175.800 -0.075 0.000 1.112 197 F CA 1.564 59.516 58.000 -0.079 0.000 1.212 197 F CB -0.806 38.045 39.000 -0.248 0.000 0.975 197 F HN 0.207 nan 8.300 nan 0.000 0.476 198 F N 1.381 121.233 119.950 -0.164 0.000 2.202 198 F HA -0.230 4.297 4.527 -0.000 0.000 0.301 198 F C 2.368 178.027 175.800 -0.235 0.000 1.082 198 F CA 2.111 59.963 58.000 -0.246 0.000 1.313 198 F CB -0.612 38.328 39.000 -0.101 0.000 1.024 198 F HN 0.068 nan 8.300 nan 0.000 0.495 199 D N -0.915 119.465 120.400 -0.034 0.000 2.117 199 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 199 D C 2.355 178.545 176.300 -0.183 0.000 0.982 199 D CA 1.564 55.536 54.000 -0.047 0.000 0.828 199 D CB -0.094 40.726 40.800 0.033 0.000 0.967 199 D HN 0.258 nan 8.370 nan 0.000 0.464 200 S N 0.945 116.488 115.700 -0.260 0.000 2.368 200 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 200 S C 1.922 176.277 174.600 -0.408 0.000 1.029 200 S CA 0.314 58.342 58.200 -0.286 0.000 0.988 200 S CB -0.204 62.833 63.200 -0.273 0.000 0.838 200 S HN 0.150 nan 8.310 nan 0.000 0.462 201 L N 2.013 122.832 121.223 -0.673 0.000 1.989 201 L HA -0.062 4.277 4.340 -0.000 0.000 0.211 201 L C 2.197 178.776 176.870 -0.485 0.000 1.071 201 L CA 1.736 56.164 54.840 -0.686 0.000 0.749 201 L CB -0.778 40.681 42.059 -1.000 0.000 0.890 201 L HN 0.136 nan 8.230 nan 0.000 0.431 202 V N -0.176 119.440 119.914 -0.496 0.000 2.427 202 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 202 V C 2.639 178.606 176.094 -0.212 0.000 1.051 202 V CA 2.082 64.195 62.300 -0.311 0.000 1.048 202 V CB -0.744 30.954 31.823 -0.207 0.000 0.666 202 V HN 0.529 nan 8.190 nan 0.000 0.456 203 K N -0.233 120.051 120.400 -0.193 0.000 2.097 203 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 203 K C 2.095 178.597 176.600 -0.164 0.000 1.050 203 K CA 1.413 57.612 56.287 -0.146 0.000 0.938 203 K CB -0.018 32.416 32.500 -0.110 0.000 0.718 203 K HN 0.514 nan 8.250 nan 0.000 0.442 204 Q N -0.033 119.656 119.800 -0.185 0.000 2.424 204 Q HA 0.000 4.340 4.340 -0.000 0.000 0.204 204 Q C 0.451 176.348 176.000 -0.172 0.000 0.933 204 Q CA 0.796 56.503 55.803 -0.161 0.000 0.929 204 Q CB 0.909 29.559 28.738 -0.146 0.000 1.037 204 Q HN 0.384 nan 8.270 nan 0.000 0.511 205 T N -4.133 110.296 114.554 -0.209 0.000 2.693 205 T HA 0.281 4.631 4.350 -0.000 0.000 0.278 205 T C -0.132 174.404 174.700 -0.273 0.000 0.994 205 T CA -0.768 61.225 62.100 -0.177 0.000 1.033 205 T CB 0.860 69.668 68.868 -0.099 0.000 1.342 205 T HN 0.015 nan 8.240 nan 0.000 0.538 206 H N -0.954 118.090 119.070 -0.043 0.000 2.505 206 H HA 0.507 5.063 4.556 -0.000 0.000 0.289 206 H C 0.144 175.465 175.328 -0.012 0.000 1.052 206 H CA -0.236 55.800 56.048 -0.021 0.000 1.156 206 H CB -0.071 29.689 29.762 -0.003 0.000 1.507 206 H HN 0.278 nan 8.280 nan 0.000 0.548 207 V N 3.121 123.050 119.914 0.025 0.000 2.529 207 V HA 0.041 4.161 4.120 -0.000 0.000 0.292 207 V C -1.777 174.330 176.094 0.022 0.000 1.028 207 V CA -1.492 60.818 62.300 0.017 0.000 1.074 207 V CB 0.631 32.410 31.823 -0.075 0.000 0.958 207 V HN 0.212 nan 8.190 nan 0.000 0.481 208 P HA 0.004 nan 4.420 nan 0.000 0.265 208 P C -0.030 177.366 177.300 0.161 0.000 1.187 208 P CA -0.072 63.095 63.100 0.112 0.000 0.766 208 P CB 0.263 32.041 31.700 0.129 0.000 0.820 209 N N 3.270 122.076 118.700 0.177 0.000 3.103 209 N HA 0.196 4.936 4.740 -0.000 0.000 0.305 209 N C -0.887 174.828 175.510 0.342 0.000 1.232 209 N CA 0.291 53.529 53.050 0.313 0.000 1.190 209 N CB -1.143 37.480 38.487 0.228 0.000 1.461 209 N HN 0.344 nan 8.380 nan 0.000 0.538 210 L N 1.443 122.917 121.223 0.419 0.000 2.672 210 L HA 0.579 4.918 4.340 -0.000 0.000 0.256 210 L C -1.937 175.078 176.870 0.242 0.000 0.946 210 L CA -0.922 54.026 54.840 0.180 0.000 0.889 210 L CB 0.990 43.086 42.059 0.061 0.000 1.441 210 L HN 0.142 nan 8.230 nan 0.000 0.418 211 F N 1.055 120.945 119.950 -0.102 0.000 2.631 211 F HA 0.890 5.417 4.527 -0.000 0.000 0.308 211 F C -1.106 174.620 175.800 -0.123 0.000 1.097 211 F CA -0.413 57.511 58.000 -0.127 0.000 0.952 211 F CB 1.643 40.500 39.000 -0.239 0.000 1.307 211 F HN 0.490 nan 8.300 nan 0.000 0.450 212 S N 2.352 118.043 115.700 -0.017 0.000 2.542 212 S HA 0.882 5.352 4.470 -0.000 0.000 0.293 212 S C -1.484 173.148 174.600 0.054 0.000 1.089 212 S CA -0.837 57.251 58.200 -0.188 0.000 0.961 212 S CB 1.959 64.886 63.200 -0.455 0.000 1.062 212 S HN 0.859 nan 8.310 nan 0.000 0.483 213 L N 1.721 122.954 121.223 0.015 0.000 2.385 213 L HA 0.573 4.912 4.340 -0.000 0.000 0.273 213 L C -0.477 176.493 176.870 0.166 0.000 0.990 213 L CA -0.442 54.469 54.840 0.119 0.000 0.821 213 L CB 2.123 44.258 42.059 0.127 0.000 1.279 213 L HN 0.809 nan 8.230 nan 0.000 0.412 214 Q N 4.646 124.542 119.800 0.159 0.000 2.401 214 Q HA 0.501 4.841 4.340 -0.000 0.000 0.260 214 Q C -1.717 174.224 176.000 -0.098 0.000 1.034 214 Q CA -0.529 55.342 55.803 0.113 0.000 0.737 214 Q CB 1.224 30.000 28.738 0.063 0.000 1.227 214 Q HN 0.621 nan 8.270 nan 0.000 0.488 215 L N 3.412 124.514 121.223 -0.202 0.000 2.264 215 L HA 0.489 4.829 4.340 -0.000 0.000 0.289 215 L C -0.674 175.986 176.870 -0.351 0.000 1.044 215 L CA -0.884 53.623 54.840 -0.556 0.000 0.807 215 L CB 1.295 42.921 42.059 -0.722 0.000 1.192 215 L HN 0.684 nan 8.230 nan 0.000 0.425 216 c N 3.191 121.618 118.600 -0.289 0.000 2.239 216 c HA 0.508 5.078 4.570 -0.000 0.000 0.323 216 c C 1.057 175.174 174.090 0.045 0.000 1.205 216 c CA -0.959 55.325 56.329 -0.075 0.000 1.584 216 c CB 0.130 42.614 42.510 -0.044 0.000 2.201 216 c HN 0.925 nan 8.230 nan 0.000 0.475 217 G N 1.842 110.661 108.800 0.031 0.000 2.432 217 G HA2 0.453 4.413 3.960 -0.000 0.000 0.257 217 G HA3 0.453 4.413 3.960 -0.000 0.000 0.257 217 G C 0.806 175.645 174.900 -0.101 0.000 1.238 217 G CA 0.230 45.350 45.100 0.032 0.000 0.838 217 G HN 0.968 nan 8.290 nan 0.000 0.547 218 A N 1.042 123.718 122.820 -0.239 0.000 2.014 218 A HA 0.400 4.720 4.320 -0.000 0.000 0.218 218 A C 2.185 179.404 177.584 -0.607 0.000 1.163 218 A CA 1.706 53.411 52.037 -0.553 0.000 0.652 218 A CB -0.463 17.958 19.000 -0.965 0.000 0.808 218 A HN 2.285 nan 8.150 nan 0.000 0.449 219 G N -2.431 106.176 108.800 -0.321 0.000 2.213 219 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.236 219 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.236 219 G C 0.136 175.135 174.900 0.165 0.000 0.991 219 G CA 0.414 45.495 45.100 -0.033 0.000 0.629 219 G HN 1.373 nan 8.290 nan 0.000 0.517 220 F N -1.606 118.387 119.950 0.072 0.000 2.685 220 F HA 0.819 5.345 4.527 -0.000 0.000 0.315 220 F C -2.922 172.883 175.800 0.009 0.000 1.126 220 F CA -3.136 54.887 58.000 0.039 0.000 0.950 220 F CB 0.207 39.225 39.000 0.030 0.000 1.360 220 F HN -0.064 nan 8.300 nan 0.000 0.469 221 P HA 0.365 nan 4.420 nan 0.000 0.271 221 P C -1.104 176.274 177.300 0.130 0.000 1.216 221 P CA -0.037 63.109 63.100 0.076 0.000 0.776 221 P CB 0.759 32.487 31.700 0.048 0.000 0.881 222 L N 3.253 124.496 121.223 0.034 0.000 2.305 222 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 222 L C 0.795 177.682 176.870 0.028 0.000 1.013 222 L CA -0.937 53.932 54.840 0.048 0.000 0.819 222 L CB 1.281 43.329 42.059 -0.017 0.000 1.227 222 L HN 0.416 nan 8.230 nan 0.000 0.417 223 N N 1.480 120.203 118.700 0.039 0.000 2.327 223 N HA 0.026 4.766 4.740 -0.000 0.000 0.257 223 N C 0.654 176.165 175.510 0.003 0.000 1.281 223 N CA -0.458 52.600 53.050 0.014 0.000 0.942 223 N CB 0.417 38.913 38.487 0.015 0.000 1.199 223 N HN 0.604 nan 8.380 nan 0.000 0.532 224 Q N -0.561 119.233 119.800 -0.011 0.000 2.062 224 Q HA -0.277 4.062 4.340 -0.000 0.000 0.209 224 Q C 1.664 177.660 176.000 -0.007 0.000 0.996 224 Q CA 3.031 58.822 55.803 -0.019 0.000 0.859 224 Q CB -0.322 28.397 28.738 -0.032 0.000 0.920 224 Q HN 0.838 nan 8.270 nan 0.000 0.415 225 S N -0.429 115.270 115.700 -0.002 0.000 2.368 225 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 225 S C 1.646 176.256 174.600 0.018 0.000 1.029 225 S CA 1.171 59.374 58.200 0.004 0.000 0.988 225 S CB -0.353 62.848 63.200 0.002 0.000 0.838 225 S HN 0.421 nan 8.310 nan 0.000 0.462 226 E N 0.752 120.967 120.200 0.025 0.000 2.058 226 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 226 E C 2.171 178.790 176.600 0.032 0.000 0.997 226 E CA 1.279 57.703 56.400 0.040 0.000 0.801 226 E CB -0.446 29.293 29.700 0.065 0.000 0.746 226 E HN 0.379 nan 8.360 nan 0.000 0.450 227 V N 1.232 121.158 119.914 0.021 0.000 2.720 227 V HA -0.183 3.937 4.120 -0.000 0.000 0.256 227 V C 1.846 177.963 176.094 0.039 0.000 1.082 227 V CA 1.294 63.602 62.300 0.013 0.000 1.101 227 V CB -0.180 31.644 31.823 0.002 0.000 0.693 227 V HN 0.238 nan 8.190 nan 0.000 0.479 228 L N -0.424 120.828 121.223 0.048 0.000 2.270 228 L HA 0.114 4.454 4.340 -0.000 0.000 0.210 228 L C 2.463 179.367 176.870 0.056 0.000 1.104 228 L CA 1.142 56.026 54.840 0.073 0.000 0.804 228 L CB -0.492 41.599 42.059 0.054 0.000 0.937 228 L HN 0.398 nan 8.230 nan 0.000 0.450 229 A N -1.435 121.407 122.820 0.036 0.000 2.115 229 A HA 0.055 4.375 4.320 -0.000 0.000 0.211 229 A C 1.383 178.979 177.584 0.020 0.000 1.169 229 A CA 0.097 52.151 52.037 0.028 0.000 0.787 229 A CB 0.027 19.043 19.000 0.026 0.000 0.858 229 A HN 0.225 nan 8.150 nan 0.000 0.474 230 S N 0.002 115.712 115.700 0.018 0.000 2.576 230 S HA 0.379 4.849 4.470 -0.000 0.000 0.276 230 S C -0.101 174.494 174.600 -0.009 0.000 1.339 230 S CA -0.339 57.867 58.200 0.010 0.000 1.039 230 S CB 0.639 63.844 63.200 0.009 0.000 0.902 230 S HN 0.230 nan 8.310 nan 0.000 0.516 231 V N 4.888 124.796 119.914 -0.010 0.000 2.408 231 V HA 0.352 4.472 4.120 -0.000 0.000 0.267 231 V C 1.423 177.515 176.094 -0.004 0.000 1.047 231 V CA 0.351 62.638 62.300 -0.022 0.000 0.937 231 V CB 0.817 32.626 31.823 -0.023 0.000 0.999 231 V HN 1.105 nan 8.190 nan 0.000 0.472 232 G N 2.996 111.801 108.800 0.010 0.000 3.042 232 G HA2 0.543 4.503 3.960 -0.000 0.000 0.212 232 G HA3 0.543 4.503 3.960 -0.000 0.000 0.212 232 G C 0.577 175.520 174.900 0.071 0.000 1.166 232 G CA 0.599 45.782 45.100 0.138 0.000 0.767 232 G HN 1.263 nan 8.290 nan 0.000 0.546 233 G N -1.090 107.699 108.800 -0.019 0.000 2.320 233 G HA2 0.363 4.323 3.960 -0.000 0.000 0.274 233 G HA3 0.363 4.323 3.960 -0.000 0.000 0.274 233 G C -1.162 173.707 174.900 -0.052 0.000 1.324 233 G CA -0.128 44.929 45.100 -0.072 0.000 0.957 233 G HN 0.693 nan 8.290 nan 0.000 0.481 234 S N -0.463 115.213 115.700 -0.040 0.000 2.541 234 S HA 0.734 5.203 4.470 -0.000 0.000 0.280 234 S C -0.512 174.109 174.600 0.035 0.000 1.112 234 S CA -0.424 57.776 58.200 -0.000 0.000 0.925 234 S CB 1.778 64.984 63.200 0.011 0.000 1.067 234 S HN 0.963 nan 8.310 nan 0.000 0.479 235 M N 4.230 123.852 119.600 0.037 0.000 2.053 235 M HA 0.480 4.960 4.480 -0.000 0.000 0.297 235 M C -1.850 174.485 176.300 0.058 0.000 0.921 235 M CA -0.662 54.670 55.300 0.054 0.000 0.918 235 M CB 0.280 32.882 32.600 0.004 0.000 1.499 235 M HN 0.462 nan 8.290 nan 0.000 0.422 236 I N 6.331 126.938 120.570 0.062 0.000 2.301 236 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 236 I C -0.065 176.032 176.117 -0.033 0.000 1.046 236 I CA -0.462 60.809 61.300 -0.049 0.000 1.282 236 I CB 0.457 38.364 38.000 -0.155 0.000 1.409 236 I HN 0.608 nan 8.210 nan 0.000 0.484 237 I N 5.502 126.072 120.570 0.000 0.000 2.312 237 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 237 I C 1.275 177.421 176.117 0.050 0.000 1.031 237 I CA 0.117 61.493 61.300 0.127 0.000 1.293 237 I CB 0.449 38.540 38.000 0.152 0.000 1.403 237 I HN 0.895 nan 8.210 nan 0.000 0.484 238 G N 4.388 113.270 108.800 0.136 0.000 2.141 238 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.242 238 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.242 238 G C 0.366 175.242 174.900 -0.039 0.000 0.982 238 G CA -0.039 45.118 45.100 0.096 0.000 0.662 238 G HN 1.180 nan 8.290 nan 0.000 0.527 239 G N -1.280 107.351 108.800 -0.282 0.000 2.489 239 G HA2 0.636 4.596 3.960 -0.000 0.000 0.305 239 G HA3 0.636 4.596 3.960 -0.000 0.000 0.305 239 G C -1.554 173.137 174.900 -0.348 0.000 1.311 239 G CA -0.462 44.410 45.100 -0.379 0.000 0.813 239 G HN 0.770 nan 8.290 nan 0.000 0.480 240 I N 1.132 121.625 120.570 -0.128 0.000 2.478 240 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 240 I C -1.374 174.810 176.117 0.112 0.000 1.042 240 I CA -0.638 60.675 61.300 0.023 0.000 1.067 240 I CB 2.224 40.232 38.000 0.013 0.000 1.233 240 I HN 0.352 nan 8.210 nan 0.000 0.431 241 D N 5.659 126.174 120.400 0.193 0.000 2.329 241 D HA 0.167 4.807 4.640 -0.000 0.000 0.232 241 D C 0.918 177.247 176.300 0.048 0.000 1.088 241 D CA -0.247 53.847 54.000 0.157 0.000 0.835 241 D CB 0.951 41.856 40.800 0.175 0.000 1.078 241 D HN 0.511 nan 8.370 nan 0.000 0.495 242 H N 1.765 120.955 119.070 0.201 0.000 2.521 242 H HA -0.091 4.464 4.556 -0.000 0.000 0.286 242 H C 1.862 177.036 175.328 -0.257 0.000 1.034 242 H CA 0.962 57.007 56.048 -0.005 0.000 1.278 242 H CB 0.194 29.931 29.762 -0.042 0.000 1.386 242 H HN 0.398 nan 8.280 nan 0.000 0.567 243 S N 0.479 116.150 115.700 -0.049 0.000 2.522 243 S HA 0.008 4.477 4.470 -0.000 0.000 0.227 243 S C 1.861 176.368 174.600 -0.155 0.000 0.986 243 S CA 0.099 58.237 58.200 -0.102 0.000 0.929 243 S CB -0.455 62.717 63.200 -0.047 0.000 0.769 243 S HN 0.293 nan 8.310 nan 0.000 0.529 244 L N 0.477 121.564 121.223 -0.227 0.000 2.599 244 L HA 0.296 4.636 4.340 -0.000 0.000 0.230 244 L C 0.441 177.200 176.870 -0.185 0.000 1.141 244 L CA -0.163 54.478 54.840 -0.331 0.000 0.877 244 L CB -0.585 41.018 42.059 -0.759 0.000 1.009 244 L HN 0.585 nan 8.230 nan 0.000 0.447 245 Y N -2.414 117.759 120.300 -0.211 0.000 2.655 245 Y HA 0.685 5.234 4.550 -0.000 0.000 0.336 245 Y C -0.417 175.495 175.900 0.020 0.000 1.154 245 Y CA -1.612 56.463 58.100 -0.042 0.000 1.055 245 Y CB 0.907 39.417 38.460 0.084 0.000 1.295 245 Y HN -0.100 nan 8.280 nan 0.000 0.465 246 T N -0.994 113.640 114.554 0.133 0.000 2.916 246 T HA 0.795 5.145 4.350 -0.000 0.000 0.292 246 T C 0.336 175.143 174.700 0.179 0.000 1.055 246 T CA -0.284 61.834 62.100 0.030 0.000 1.009 246 T CB 1.104 69.992 68.868 0.032 0.000 1.118 246 T HN 2.352 nan 8.240 nan 0.000 0.497 247 G N 1.440 110.306 108.800 0.109 0.000 2.645 247 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.239 247 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.239 247 G C -0.223 174.825 174.900 0.247 0.000 1.331 247 G CA -0.278 44.918 45.100 0.160 0.000 0.890 247 G HN 1.240 nan 8.290 nan 0.000 0.572 248 S N -0.830 115.000 115.700 0.217 0.000 2.654 248 S HA 0.703 5.173 4.470 -0.000 0.000 0.283 248 S C 0.350 174.991 174.600 0.068 0.000 1.180 248 S CA -0.584 57.698 58.200 0.137 0.000 1.021 248 S CB 1.491 64.677 63.200 -0.023 0.000 1.018 248 S HN 0.647 nan 8.310 nan 0.000 0.532 249 L N 1.562 122.704 121.223 -0.134 0.000 2.292 249 L HA 0.429 4.769 4.340 -0.000 0.000 0.284 249 L C -1.242 175.299 176.870 -0.549 0.000 1.065 249 L CA -0.289 54.336 54.840 -0.358 0.000 0.806 249 L CB 0.728 42.492 42.059 -0.492 0.000 1.175 249 L HN 0.644 nan 8.230 nan 0.000 0.431 250 W N 2.473 123.392 121.300 -0.634 0.000 2.587 250 W HA 0.462 5.122 4.660 -0.000 0.000 0.324 250 W C -0.813 175.148 176.519 -0.929 0.000 1.040 250 W CA -0.252 56.575 57.345 -0.864 0.000 1.222 250 W CB 1.260 29.824 29.460 -1.494 0.000 1.381 250 W HN 0.195 nan 8.180 nan 0.000 0.483 251 Y N 1.475 121.620 120.300 -0.259 0.000 2.387 251 Y HA 0.542 5.092 4.550 -0.000 0.000 0.336 251 Y C 0.573 176.675 175.900 0.338 0.000 1.067 251 Y CA -0.839 57.270 58.100 0.016 0.000 1.114 251 Y CB 2.089 40.527 38.460 -0.036 0.000 1.208 251 Y HN 0.158 nan 8.280 nan 0.000 0.458 252 T N 4.410 119.311 114.554 0.578 0.000 2.856 252 T HA 0.536 4.886 4.350 -0.000 0.000 0.283 252 T C -2.859 172.027 174.700 0.310 0.000 1.008 252 T CA -2.673 59.718 62.100 0.484 0.000 0.997 252 T CB 1.118 70.206 68.868 0.367 0.000 0.992 252 T HN 0.254 nan 8.240 nan 0.000 0.454 253 P HA 0.325 nan 4.420 nan 0.000 0.275 253 P C -0.576 176.833 177.300 0.182 0.000 1.228 253 P CA -0.293 62.914 63.100 0.178 0.000 0.786 253 P CB 0.364 32.148 31.700 0.140 0.000 0.927 254 I N 3.403 124.080 120.570 0.180 0.000 2.308 254 I HA 0.157 4.327 4.170 -0.000 0.000 0.293 254 I C 1.978 178.194 176.117 0.165 0.000 1.078 254 I CA -0.086 61.343 61.300 0.215 0.000 1.292 254 I CB 0.372 38.527 38.000 0.258 0.000 1.423 254 I HN 0.450 nan 8.210 nan 0.000 0.493 255 R N 5.592 126.200 120.500 0.179 0.000 2.094 255 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 255 R C 0.900 177.266 176.300 0.111 0.000 1.137 255 R CA 1.574 57.762 56.100 0.146 0.000 0.943 255 R CB 0.237 30.643 30.300 0.178 0.000 0.850 255 R HN 0.599 nan 8.270 nan 0.000 0.433 256 R N -0.121 120.477 120.500 0.163 0.000 2.668 256 R HA 0.124 4.464 4.340 -0.000 0.000 0.272 256 R C -1.533 174.845 176.300 0.129 0.000 1.019 256 R CA -0.504 55.639 56.100 0.071 0.000 0.894 256 R CB 1.659 31.934 30.300 -0.042 0.000 1.228 256 R HN 0.074 nan 8.270 nan 0.000 0.460 257 E N 4.783 124.897 120.200 -0.143 0.000 1.856 257 E HA 0.096 4.445 4.350 -0.000 0.000 0.263 257 E C -0.311 176.152 176.600 -0.228 0.000 1.137 257 E CA -0.120 55.926 56.400 -0.590 0.000 1.007 257 E CB 0.266 29.372 29.700 -0.991 0.000 1.117 257 E HN 0.522 nan 8.360 nan 0.000 0.438 258 W N 1.395 122.600 121.300 -0.160 0.000 4.757 258 W HA 0.185 4.845 4.660 -0.000 0.000 0.172 258 W C -0.281 176.219 176.519 -0.032 0.000 3.206 258 W CA -0.206 57.109 57.345 -0.049 0.000 1.735 258 W CB -0.414 29.016 29.460 -0.049 0.000 1.720 258 W HN 0.029 nan 8.180 nan 0.000 0.705 259 Y N 0.449 120.516 120.300 -0.389 0.000 2.418 259 Y HA 0.369 4.919 4.550 -0.000 0.000 0.327 259 Y C -0.254 175.552 175.900 -0.157 0.000 1.309 259 Y CA -0.582 57.285 58.100 -0.389 0.000 1.423 259 Y CB 0.266 38.320 38.460 -0.677 0.000 1.423 259 Y HN -0.181 nan 8.280 nan 0.000 0.532 260 Y N 1.065 121.543 120.300 0.297 0.000 2.632 260 Y HA 0.122 4.672 4.550 -0.000 0.000 0.336 260 Y C 0.307 176.354 175.900 0.245 0.000 1.237 260 Y CA -0.343 57.960 58.100 0.338 0.000 1.595 260 Y CB -0.135 38.555 38.460 0.384 0.000 1.508 260 Y HN 0.405 nan 8.280 nan 0.000 0.480 261 E N 2.966 123.364 120.200 0.330 0.000 2.259 261 E HA 0.474 4.824 4.350 -0.000 0.000 0.281 261 E C -0.787 175.969 176.600 0.260 0.000 1.027 261 E CA -0.573 55.995 56.400 0.279 0.000 0.838 261 E CB 0.860 30.805 29.700 0.409 0.000 1.066 261 E HN 0.418 nan 8.360 nan 0.000 0.401 262 V N 1.557 121.590 119.914 0.197 0.000 3.156 262 V HA 0.647 4.766 4.120 -0.000 0.000 0.311 262 V C -0.502 175.664 176.094 0.119 0.000 1.208 262 V CA -1.016 61.380 62.300 0.159 0.000 1.063 262 V CB 1.655 33.562 31.823 0.140 0.000 1.098 262 V HN 0.639 nan 8.190 nan 0.000 0.452 263 I N 1.509 122.128 120.570 0.082 0.000 2.447 263 I HA 0.489 4.659 4.170 -0.000 0.000 0.287 263 I C -0.830 175.294 176.117 0.012 0.000 1.023 263 I CA -0.415 60.927 61.300 0.070 0.000 1.083 263 I CB 1.892 39.943 38.000 0.085 0.000 1.245 263 I HN 0.505 nan 8.210 nan 0.000 0.434 264 I N 6.596 127.182 120.570 0.027 0.000 2.365 264 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 264 I C 1.104 177.269 176.117 0.079 0.000 1.004 264 I CA -0.271 61.018 61.300 -0.018 0.000 1.311 264 I CB 1.674 39.646 38.000 -0.046 0.000 1.401 264 I HN 0.488 nan 8.210 nan 0.000 0.491 265 V N 2.734 122.667 119.914 0.032 0.000 3.645 265 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 265 V C 0.461 176.601 176.094 0.077 0.000 1.356 265 V CA 0.032 62.377 62.300 0.076 0.000 1.051 265 V CB -0.097 31.736 31.823 0.016 0.000 0.828 265 V HN 0.881 nan 8.190 nan 0.000 0.441 266 R N -0.324 120.163 120.500 -0.022 0.000 2.634 266 R HA 0.671 5.011 4.340 -0.000 0.000 0.263 266 R C -2.532 173.609 176.300 -0.265 0.000 1.060 266 R CA -0.373 55.642 56.100 -0.141 0.000 0.898 266 R CB 2.581 32.577 30.300 -0.506 0.000 1.253 266 R HN 0.033 nan 8.270 nan 0.000 0.461 267 V N 2.767 122.473 119.914 -0.347 0.000 2.638 267 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 267 V C -0.779 175.232 176.094 -0.138 0.000 1.052 267 V CA -0.708 61.394 62.300 -0.330 0.000 0.885 267 V CB 1.986 33.427 31.823 -0.635 0.000 0.999 267 V HN 0.792 nan 8.190 nan 0.000 0.424 268 E N 4.364 124.533 120.200 -0.053 0.000 2.288 268 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 268 E C -1.488 175.111 176.600 -0.003 0.000 0.885 268 E CA -0.881 55.511 56.400 -0.013 0.000 0.767 268 E CB 2.789 32.516 29.700 0.046 0.000 1.220 268 E HN 0.361 nan 8.360 nan 0.000 0.427 269 I N 3.103 123.678 120.570 0.009 0.000 2.420 269 I HA 0.191 4.361 4.170 -0.000 0.000 0.282 269 I C -0.182 175.966 176.117 0.052 0.000 1.019 269 I CA -0.669 60.651 61.300 0.033 0.000 1.130 269 I CB 0.563 38.575 38.000 0.021 0.000 1.262 269 I HN 0.597 nan 8.210 nan 0.000 0.454 270 N N 5.060 123.807 118.700 0.078 0.000 2.725 270 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 270 N C 1.211 176.753 175.510 0.053 0.000 1.031 270 N CA 1.363 54.460 53.050 0.078 0.000 0.720 270 N CB -0.738 37.799 38.487 0.082 0.000 0.930 270 N HN 1.105 nan 8.380 nan 0.000 0.543 271 G N -1.178 107.650 108.800 0.048 0.000 2.245 271 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.264 271 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.264 271 G C -0.028 174.882 174.900 0.016 0.000 0.985 271 G CA 0.666 45.789 45.100 0.037 0.000 0.625 271 G HN 0.677 nan 8.290 nan 0.000 0.536 272 Q N 1.031 120.838 119.800 0.012 0.000 2.294 272 Q HA 0.422 4.762 4.340 -0.000 0.000 0.257 272 Q C -0.446 175.544 176.000 -0.016 0.000 0.955 272 Q CA -0.610 55.191 55.803 -0.003 0.000 0.936 272 Q CB 0.580 29.319 28.738 0.001 0.000 1.188 272 Q HN 0.264 nan 8.270 nan 0.000 0.420 273 D N 3.547 123.927 120.400 -0.033 0.000 2.450 273 D HA -0.086 4.553 4.640 -0.000 0.000 0.247 273 D C 0.657 176.949 176.300 -0.013 0.000 1.162 273 D CA -0.010 53.963 54.000 -0.045 0.000 0.879 273 D CB 0.906 41.666 40.800 -0.067 0.000 1.163 273 D HN 0.573 nan 8.370 nan 0.000 0.472 274 L N 4.204 125.433 121.223 0.010 0.000 2.362 274 L HA -0.013 4.327 4.340 -0.000 0.000 0.219 274 L C 1.456 178.364 176.870 0.062 0.000 1.134 274 L CA 1.124 55.992 54.840 0.047 0.000 0.807 274 L CB -0.809 41.305 42.059 0.092 0.000 0.927 274 L HN 0.791 nan 8.230 nan 0.000 0.447 275 K N -0.350 120.084 120.400 0.057 0.000 3.077 275 K HA -0.237 4.083 4.320 -0.000 0.000 0.264 275 K C -0.265 176.334 176.600 -0.002 0.000 1.008 275 K CA 0.529 56.827 56.287 0.019 0.000 0.740 275 K CB -0.964 31.530 32.500 -0.009 0.000 1.273 275 K HN 0.368 nan 8.250 nan 0.000 0.477 276 M N 0.274 119.876 119.600 0.004 0.000 2.654 276 M HA 0.185 4.665 4.480 -0.000 0.000 0.310 276 M C 0.224 176.349 176.300 -0.292 0.000 1.211 276 M CA -0.845 54.364 55.300 -0.152 0.000 0.947 276 M CB 0.911 33.386 32.600 -0.207 0.000 1.647 276 M HN 0.059 nan 8.290 nan 0.000 0.481 277 D N 1.185 121.419 120.400 -0.277 0.000 2.450 277 D HA -0.010 4.630 4.640 -0.000 0.000 0.247 277 D C 1.084 177.118 176.300 -0.443 0.000 1.162 277 D CA -0.125 53.724 54.000 -0.252 0.000 0.879 277 D CB 1.014 41.707 40.800 -0.178 0.000 1.163 277 D HN 0.859 nan 8.370 nan 0.000 0.472 278 c N 3.651 122.049 118.600 -0.337 0.000 2.413 278 c HA -0.041 4.529 4.570 -0.000 0.000 0.292 278 c C 2.178 176.139 174.090 -0.215 0.000 1.435 278 c CA 0.090 56.218 56.329 -0.335 0.000 1.791 278 c CB -0.843 41.663 42.510 -0.007 0.000 1.784 278 c HN 0.696 nan 8.230 nan 0.000 0.548 279 K N 0.822 121.129 120.400 -0.155 0.000 2.217 279 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 279 K C 2.088 178.666 176.600 -0.036 0.000 1.051 279 K CA 1.215 57.487 56.287 -0.026 0.000 0.952 279 K CB -0.139 32.367 32.500 0.008 0.000 0.736 279 K HN 0.461 nan 8.250 nan 0.000 0.453 280 E N 0.045 120.127 120.200 -0.196 0.000 2.153 280 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 280 E C 1.754 178.364 176.600 0.017 0.000 0.988 280 E CA 1.271 57.589 56.400 -0.137 0.000 0.811 280 E CB -0.277 29.276 29.700 -0.245 0.000 0.746 280 E HN 0.563 nan 8.360 nan 0.000 0.466 281 Y N 0.683 121.011 120.300 0.046 0.000 2.352 281 Y HA -0.042 4.508 4.550 -0.000 0.000 0.292 281 Y C 1.446 177.370 175.900 0.040 0.000 1.136 281 Y CA 0.341 58.461 58.100 0.032 0.000 1.227 281 Y CB 0.161 38.624 38.460 0.006 0.000 0.991 281 Y HN 0.016 nan 8.280 nan 0.000 0.545 282 N N -0.903 117.917 118.700 0.201 0.000 2.338 282 N HA -0.012 4.728 4.740 -0.000 0.000 0.251 282 N C -1.115 174.472 175.510 0.128 0.000 1.199 282 N CA -0.061 53.082 53.050 0.155 0.000 0.879 282 N CB 0.254 38.843 38.487 0.171 0.000 1.159 282 N HN 0.211 nan 8.380 nan 0.000 0.514 283 Y N 2.934 123.193 120.300 -0.069 0.000 2.404 283 Y HA 0.166 4.716 4.550 -0.000 0.000 0.344 283 Y C 0.470 176.229 175.900 -0.234 0.000 0.970 283 Y CA -1.106 56.829 58.100 -0.276 0.000 1.180 283 Y CB 0.486 38.784 38.460 -0.270 0.000 1.138 283 Y HN -0.006 nan 8.280 nan 0.000 0.510 284 D N 3.744 123.713 120.400 -0.718 0.000 2.363 284 D HA 0.119 4.759 4.640 -0.000 0.000 0.214 284 D C -0.609 175.661 176.300 -0.049 0.000 1.093 284 D CA -0.013 53.616 54.000 -0.619 0.000 0.837 284 D CB 0.059 40.476 40.800 -0.638 0.000 0.948 284 D HN 0.605 nan 8.370 nan 0.000 0.507 285 K N -2.212 118.161 120.400 -0.045 0.000 2.660 285 K HA 0.524 4.843 4.320 -0.000 0.000 0.285 285 K C -1.708 174.885 176.600 -0.011 0.000 0.997 285 K CA -0.793 55.532 56.287 0.064 0.000 0.861 285 K CB 0.914 33.465 32.500 0.085 0.000 1.469 285 K HN -0.184 nan 8.250 nan 0.000 0.395 286 S N 1.334 117.054 115.700 0.034 0.000 2.561 286 S HA 0.698 5.168 4.470 -0.000 0.000 0.303 286 S C -0.513 174.097 174.600 0.017 0.000 1.110 286 S CA -0.826 57.382 58.200 0.012 0.000 1.034 286 S CB 0.552 63.781 63.200 0.048 0.000 1.010 286 S HN 0.582 nan 8.310 nan 0.000 0.482 287 I N -0.816 119.744 120.570 -0.016 0.000 3.074 287 I HA 0.782 4.952 4.170 -0.000 0.000 0.310 287 I C -1.361 174.817 176.117 0.101 0.000 1.153 287 I CA -1.300 60.023 61.300 0.040 0.000 0.993 287 I CB 1.869 39.821 38.000 -0.081 0.000 1.237 287 I HN 0.253 nan 8.210 nan 0.000 0.443 288 V N 2.474 122.513 119.914 0.208 0.000 2.347 288 V HA 0.384 4.504 4.120 -0.000 0.000 0.280 288 V C -1.000 175.237 176.094 0.238 0.000 1.021 288 V CA 0.085 62.524 62.300 0.231 0.000 0.847 288 V CB 0.871 32.859 31.823 0.276 0.000 0.990 288 V HN 0.741 nan 8.190 nan 0.000 0.444 289 D N 3.050 123.541 120.400 0.151 0.000 2.389 289 D HA 0.212 4.852 4.640 -0.000 0.000 0.256 289 D C 1.089 177.436 176.300 0.078 0.000 1.239 289 D CA -0.146 53.920 54.000 0.109 0.000 0.925 289 D CB 1.779 42.611 40.800 0.054 0.000 1.145 289 D HN 0.467 nan 8.370 nan 0.000 0.542 290 S N 1.293 117.031 115.700 0.064 0.000 2.547 290 S HA 0.021 4.491 4.470 -0.000 0.000 0.235 290 S C 1.755 176.372 174.600 0.028 0.000 0.980 290 S CA 0.487 58.716 58.200 0.049 0.000 0.941 290 S CB 0.094 63.301 63.200 0.011 0.000 0.763 290 S HN 0.394 nan 8.310 nan 0.000 0.532 291 G N 0.242 109.043 108.800 0.001 0.000 2.985 291 G HA2 0.278 4.238 3.960 -0.000 0.000 0.209 291 G HA3 0.278 4.238 3.960 -0.000 0.000 0.209 291 G C 0.130 175.019 174.900 -0.019 0.000 1.165 291 G CA -0.012 45.069 45.100 -0.033 0.000 0.776 291 G HN 0.479 nan 8.290 nan 0.000 0.541 292 T N -0.085 114.472 114.554 0.004 0.000 2.829 292 T HA 0.386 4.736 4.350 -0.000 0.000 0.280 292 T C 1.231 175.948 174.700 0.028 0.000 0.999 292 T CA -0.381 61.719 62.100 0.001 0.000 0.983 292 T CB 2.050 70.908 68.868 -0.016 0.000 0.968 292 T HN -0.049 nan 8.240 nan 0.000 0.446 293 T N 3.049 117.618 114.554 0.026 0.000 2.698 293 T HA -0.011 4.339 4.350 -0.000 0.000 0.260 293 T C 1.123 175.844 174.700 0.035 0.000 1.044 293 T CA 0.947 63.072 62.100 0.042 0.000 1.149 293 T CB -0.099 68.788 68.868 0.033 0.000 0.864 293 T HN 0.437 nan 8.240 nan 0.000 0.419 294 N N 1.235 119.938 118.700 0.004 0.000 2.379 294 N HA 0.353 5.092 4.740 -0.000 0.000 0.260 294 N C -0.655 174.847 175.510 -0.014 0.000 1.254 294 N CA -0.665 52.374 53.050 -0.018 0.000 0.958 294 N CB 0.222 38.672 38.487 -0.061 0.000 1.208 294 N HN 0.118 nan 8.380 nan 0.000 0.532 295 L N 0.799 122.004 121.223 -0.029 0.000 2.260 295 L HA 0.346 4.685 4.340 -0.000 0.000 0.289 295 L C -0.337 176.508 176.870 -0.042 0.000 1.057 295 L CA -0.054 54.775 54.840 -0.018 0.000 0.811 295 L CB 0.019 42.068 42.059 -0.017 0.000 1.184 295 L HN 0.352 nan 8.230 nan 0.000 0.429 296 R N 5.920 126.396 120.500 -0.039 0.000 2.514 296 R HA 0.736 5.076 4.340 -0.000 0.000 0.301 296 R C -1.254 175.032 176.300 -0.022 0.000 0.962 296 R CA -0.786 55.279 56.100 -0.059 0.000 0.882 296 R CB 1.554 31.802 30.300 -0.088 0.000 1.143 296 R HN 0.613 nan 8.270 nan 0.000 0.452 297 L N 3.040 124.272 121.223 0.016 0.000 2.354 297 L HA 0.534 4.873 4.340 -0.000 0.000 0.269 297 L C -2.364 174.554 176.870 0.079 0.000 1.005 297 L CA -2.802 52.086 54.840 0.080 0.000 0.819 297 L CB 2.181 44.348 42.059 0.179 0.000 1.311 297 L HN 0.261 nan 8.230 nan 0.000 0.423 298 P HA -0.024 nan 4.420 nan 0.000 0.265 298 P C 0.302 177.690 177.300 0.148 0.000 1.187 298 P CA -0.023 63.129 63.100 0.087 0.000 0.766 298 P CB 0.675 32.455 31.700 0.134 0.000 0.820 299 K N 3.866 124.339 120.400 0.121 0.000 2.030 299 K HA -0.319 4.001 4.320 -0.000 0.000 0.222 299 K C 1.781 178.500 176.600 0.199 0.000 1.056 299 K CA 2.297 58.680 56.287 0.160 0.000 0.957 299 K CB -0.252 32.316 32.500 0.115 0.000 0.727 299 K HN 0.264 nan 8.250 nan 0.000 0.452 300 K N 0.035 120.521 120.400 0.144 0.000 2.097 300 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 300 K C 1.929 178.598 176.600 0.114 0.000 1.049 300 K CA 1.531 57.880 56.287 0.103 0.000 0.933 300 K CB 0.073 32.605 32.500 0.053 0.000 0.717 300 K HN 0.092 nan 8.250 nan 0.000 0.442 301 V N 0.896 120.905 119.914 0.158 0.000 2.379 301 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 301 V C 1.975 178.169 176.094 0.167 0.000 1.044 301 V CA 1.634 64.044 62.300 0.183 0.000 1.036 301 V CB -0.583 31.391 31.823 0.252 0.000 0.664 301 V HN 0.321 nan 8.190 nan 0.000 0.453 302 F N 1.623 121.611 119.950 0.063 0.000 2.095 302 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 302 F C 2.371 178.204 175.800 0.054 0.000 1.104 302 F CA 2.117 60.152 58.000 0.058 0.000 1.232 302 F CB -0.304 38.730 39.000 0.058 0.000 0.987 302 F HN 0.234 nan 8.300 nan 0.000 0.475 303 E N 0.287 120.486 120.200 -0.002 0.000 2.077 303 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 303 E C 2.372 178.876 176.600 -0.160 0.000 0.989 303 E CA 1.126 57.455 56.400 -0.119 0.000 0.800 303 E CB -0.494 29.223 29.700 0.029 0.000 0.746 303 E HN 0.514 nan 8.360 nan 0.000 0.452 304 A N 1.486 124.261 122.820 -0.075 0.000 1.898 304 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 304 A C 2.390 179.913 177.584 -0.102 0.000 1.181 304 A CA 1.469 53.466 52.037 -0.066 0.000 0.620 304 A CB -0.528 18.471 19.000 -0.002 0.000 0.819 304 A HN 0.279 nan 8.150 nan 0.000 0.442 305 A N -0.495 122.259 122.820 -0.110 0.000 1.898 305 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 305 A C 2.198 179.671 177.584 -0.185 0.000 1.181 305 A CA 1.748 53.718 52.037 -0.112 0.000 0.620 305 A CB -0.919 18.039 19.000 -0.070 0.000 0.819 305 A HN 0.379 nan 8.150 nan 0.000 0.442 306 V N 0.218 119.923 119.914 -0.349 0.000 2.407 306 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 306 V C 2.427 178.251 176.094 -0.449 0.000 1.055 306 V CA 2.311 64.345 62.300 -0.443 0.000 1.049 306 V CB -0.685 30.748 31.823 -0.650 0.000 0.662 306 V HN 0.543 nan 8.190 nan 0.000 0.455 307 K N -0.094 120.110 120.400 -0.326 0.000 2.026 307 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 307 K C 2.527 179.004 176.600 -0.204 0.000 1.048 307 K CA 1.731 57.862 56.287 -0.259 0.000 0.929 307 K CB -0.399 31.999 32.500 -0.170 0.000 0.713 307 K HN 0.397 nan 8.250 nan 0.000 0.439 308 S N 0.978 116.589 115.700 -0.148 0.000 2.368 308 S HA -0.071 4.399 4.470 -0.000 0.000 0.224 308 S C 1.947 176.506 174.600 -0.067 0.000 1.029 308 S CA 0.847 58.995 58.200 -0.087 0.000 0.988 308 S CB -0.173 62.995 63.200 -0.052 0.000 0.838 308 S HN 0.188 nan 8.310 nan 0.000 0.462 309 I N 0.990 121.514 120.570 -0.076 0.000 2.315 309 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 309 I C 2.559 178.669 176.117 -0.012 0.000 1.117 309 I CA 1.150 62.472 61.300 0.037 0.000 1.404 309 I CB -0.257 37.831 38.000 0.148 0.000 1.071 309 I HN 0.268 nan 8.210 nan 0.000 0.419 310 K N 0.883 121.103 120.400 -0.299 0.000 2.057 310 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 310 K C 2.300 178.843 176.600 -0.095 0.000 1.049 310 K CA 1.463 57.556 56.287 -0.323 0.000 0.931 310 K CB -0.224 31.931 32.500 -0.576 0.000 0.714 310 K HN 0.295 nan 8.250 nan 0.000 0.440 311 A N 1.445 124.204 122.820 -0.101 0.000 1.902 311 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 311 A C 2.348 179.922 177.584 -0.018 0.000 1.181 311 A CA 1.886 53.891 52.037 -0.055 0.000 0.623 311 A CB -0.687 18.279 19.000 -0.057 0.000 0.818 311 A HN 0.341 nan 8.150 nan 0.000 0.443 312 A N 0.007 122.829 122.820 0.004 0.000 1.972 312 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 312 A C 2.188 179.779 177.584 0.011 0.000 1.169 312 A CA 2.034 54.087 52.037 0.027 0.000 0.635 312 A CB -0.629 18.414 19.000 0.071 0.000 0.810 312 A HN 1.063 nan 8.150 nan 0.000 0.446 313 S N -0.304 115.404 115.700 0.014 0.000 2.582 313 S HA 0.083 4.553 4.470 -0.000 0.000 0.234 313 S C 1.377 175.981 174.600 0.006 0.000 0.961 313 S CA 0.643 58.806 58.200 -0.062 0.000 0.953 313 S CB -0.452 62.639 63.200 -0.183 0.000 0.800 313 S HN 0.775 nan 8.310 nan 0.000 0.471 314 S N 2.005 117.710 115.700 0.008 0.000 2.488 314 S HA -0.188 4.282 4.470 -0.000 0.000 0.246 314 S C 1.871 176.450 174.600 -0.034 0.000 0.992 314 S CA 1.475 59.674 58.200 -0.002 0.000 0.963 314 S CB -1.600 61.590 63.200 -0.016 0.000 0.754 314 S HN 0.798 nan 8.310 nan 0.000 0.519 315 T N -1.278 113.247 114.554 -0.047 0.000 3.007 315 T HA 0.100 4.450 4.350 -0.000 0.000 0.270 315 T C 0.417 175.062 174.700 -0.091 0.000 1.107 315 T CA 0.588 62.652 62.100 -0.059 0.000 1.118 315 T CB -0.342 68.495 68.868 -0.052 0.000 0.889 315 T HN 0.599 nan 8.240 nan 0.000 0.506 316 E N 0.427 120.547 120.200 -0.133 0.000 2.256 316 E HA 0.428 4.778 4.350 -0.000 0.000 0.268 316 E C -0.988 175.316 176.600 -0.493 0.000 0.877 316 E CA -1.003 55.215 56.400 -0.303 0.000 0.757 316 E CB 1.380 30.904 29.700 -0.293 0.000 1.183 316 E HN -0.016 nan 8.360 nan 0.000 0.418 317 K N 2.504 122.594 120.400 -0.517 0.000 2.159 317 K HA 0.478 4.798 4.320 -0.000 0.000 0.266 317 K C -0.875 175.362 176.600 -0.604 0.000 0.975 317 K CA -0.360 55.709 56.287 -0.363 0.000 0.865 317 K CB 0.711 33.126 32.500 -0.142 0.000 1.087 317 K HN 0.347 nan 8.250 nan 0.000 0.446 318 F N 2.921 122.962 119.950 0.151 0.000 2.546 318 F HA 0.371 4.898 4.527 -0.000 0.000 0.320 318 F C -1.553 174.349 175.800 0.170 0.000 1.076 318 F CA -2.135 55.873 58.000 0.014 0.000 0.928 318 F CB 1.228 40.043 39.000 -0.308 0.000 1.189 318 F HN 0.364 nan 8.300 nan 0.000 0.465 319 P HA 0.027 nan 4.420 nan 0.000 0.270 319 P C -0.052 177.459 177.300 0.351 0.000 1.223 319 P CA -0.064 63.179 63.100 0.238 0.000 0.785 319 P CB 1.096 32.883 31.700 0.146 0.000 0.923 320 D N 1.826 122.412 120.400 0.310 0.000 2.149 320 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 320 D C 2.148 178.625 176.300 0.295 0.000 0.990 320 D CA 1.924 56.129 54.000 0.342 0.000 0.839 320 D CB -0.812 40.122 40.800 0.223 0.000 0.948 320 D HN 0.643 nan 8.370 nan 0.000 0.460 321 G N 0.289 109.218 108.800 0.215 0.000 2.450 321 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 321 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 321 G C 1.422 176.422 174.900 0.167 0.000 1.130 321 G CA 0.398 45.601 45.100 0.171 0.000 0.760 321 G HN 0.255 nan 8.290 nan 0.000 0.557 322 F N 0.390 120.342 119.950 0.004 0.000 2.084 322 F HA 0.014 4.541 4.527 -0.000 0.000 0.296 322 F C 2.244 177.949 175.800 -0.159 0.000 1.111 322 F CA 1.074 58.977 58.000 -0.162 0.000 1.224 322 F CB -0.450 38.306 39.000 -0.405 0.000 0.991 322 F HN 0.217 nan 8.300 nan 0.000 0.471 323 W N 0.588 121.808 121.300 -0.133 0.000 2.525 323 W HA -0.026 4.634 4.660 -0.000 0.000 0.259 323 W C 1.753 178.332 176.519 0.101 0.000 1.253 323 W CA 0.396 57.579 57.345 -0.271 0.000 1.262 323 W CB -0.438 28.959 29.460 -0.105 0.000 1.122 323 W HN 0.013 nan 8.180 nan 0.000 0.607 324 L N 0.376 121.769 121.223 0.283 0.000 2.591 324 L HA 0.250 4.590 4.340 -0.000 0.000 0.228 324 L C 1.923 178.901 176.870 0.179 0.000 1.133 324 L CA 0.593 55.592 54.840 0.264 0.000 0.880 324 L CB -0.939 41.235 42.059 0.192 0.000 1.033 324 L HN 0.234 nan 8.230 nan 0.000 0.450 325 G N 0.459 109.342 108.800 0.139 0.000 2.166 325 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 325 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 325 G C 0.765 175.699 174.900 0.057 0.000 0.986 325 G CA 0.835 45.983 45.100 0.079 0.000 0.683 325 G HN 0.523 nan 8.290 nan 0.000 0.527 326 E N -0.480 119.761 120.200 0.069 0.000 2.127 326 E HA 0.061 4.411 4.350 -0.000 0.000 0.191 326 E C 1.453 178.098 176.600 0.074 0.000 0.964 326 E CA 0.940 57.381 56.400 0.068 0.000 0.832 326 E CB 0.065 29.809 29.700 0.074 0.000 0.790 326 E HN 0.858 nan 8.360 nan 0.000 0.465 327 Q N 1.283 121.141 119.800 0.096 0.000 2.301 327 Q HA 0.462 4.802 4.340 -0.000 0.000 0.267 327 Q C -0.494 175.599 176.000 0.155 0.000 1.035 327 Q CA -1.086 54.779 55.803 0.105 0.000 0.856 327 Q CB 1.527 30.323 28.738 0.098 0.000 1.337 327 Q HN -0.031 nan 8.270 nan 0.000 0.450 328 L N -0.177 121.112 121.223 0.110 0.000 2.439 328 L HA 0.760 5.100 4.340 -0.000 0.000 0.259 328 L C -0.586 176.303 176.870 0.031 0.000 1.129 328 L CA -0.710 54.201 54.840 0.118 0.000 0.803 328 L CB 0.771 42.863 42.059 0.055 0.000 1.161 328 L HN 0.482 nan 8.230 nan 0.000 0.462 329 V N -0.347 119.530 119.914 -0.060 0.000 2.656 329 V HA 0.597 4.717 4.120 -0.000 0.000 0.307 329 V C -0.485 175.362 176.094 -0.413 0.000 1.051 329 V CA -0.318 61.760 62.300 -0.369 0.000 0.893 329 V CB 1.734 33.099 31.823 -0.762 0.000 0.999 329 V HN 1.083 nan 8.190 nan 0.000 0.426 330 c N 3.447 121.735 118.600 -0.520 0.000 2.779 330 c HA 0.747 5.317 4.570 -0.000 0.000 0.314 330 c C -0.922 172.873 174.090 -0.493 0.000 1.231 330 c CA -0.866 55.262 56.329 -0.334 0.000 1.652 330 c CB 1.891 44.306 42.510 -0.160 0.000 2.198 330 c HN 0.870 nan 8.230 nan 0.000 0.483 331 W N 0.895 122.213 121.300 0.031 0.000 3.033 331 W HA 0.408 5.068 4.660 -0.000 0.000 0.336 331 W C -0.248 176.277 176.519 0.011 0.000 1.173 331 W CA -0.417 56.939 57.345 0.018 0.000 1.185 331 W CB 1.252 30.718 29.460 0.010 0.000 1.425 331 W HN 0.751 nan 8.180 nan 0.000 0.536 332 Q N 1.712 121.650 119.800 0.231 0.000 2.369 332 Q HA 0.280 4.620 4.340 -0.000 0.000 0.295 332 Q C 0.442 176.523 176.000 0.135 0.000 1.075 332 Q CA 0.223 56.105 55.803 0.132 0.000 0.941 332 Q CB 0.891 29.689 28.738 0.099 0.000 1.260 332 Q HN 0.466 nan 8.270 nan 0.000 0.417 333 A N 3.091 125.964 122.820 0.089 0.000 2.592 333 A HA 0.243 4.563 4.320 -0.000 0.000 0.250 333 A C 1.265 178.897 177.584 0.081 0.000 1.017 333 A CA 0.893 52.976 52.037 0.078 0.000 0.794 333 A CB -1.113 17.912 19.000 0.042 0.000 0.917 333 A HN 1.484 nan 8.150 nan 0.000 0.515 334 G N 1.840 110.700 108.800 0.101 0.000 2.184 334 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 334 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 334 G C 0.895 175.840 174.900 0.076 0.000 0.975 334 G CA 1.375 46.535 45.100 0.099 0.000 0.642 334 G HN 2.215 nan 8.290 nan 0.000 0.536 335 T N -1.542 113.045 114.554 0.055 0.000 3.105 335 T HA 0.394 4.744 4.350 -0.000 0.000 0.253 335 T C 0.931 175.483 174.700 -0.247 0.000 1.047 335 T CA 0.901 62.989 62.100 -0.020 0.000 0.944 335 T CB 0.168 69.061 68.868 0.043 0.000 1.016 335 T HN 0.391 nan 8.240 nan 0.000 0.544 336 T N 5.999 120.336 114.554 -0.362 0.000 2.800 336 T HA 0.117 4.466 4.350 -0.000 0.000 0.283 336 T C -2.059 171.965 174.700 -1.127 0.000 0.999 336 T CA -0.466 60.996 62.100 -1.063 0.000 1.176 336 T CB 0.579 68.690 68.868 -1.262 0.000 0.973 336 T HN 0.281 nan 8.240 nan 0.000 0.519 337 P HA 0.101 nan 4.420 nan 0.000 0.226 337 P C 0.311 177.434 177.300 -0.295 0.000 1.783 337 P CA -0.355 62.412 63.100 -0.555 0.000 0.980 337 P CB -0.314 31.135 31.700 -0.420 0.000 1.967 338 W N 2.279 123.499 121.300 -0.133 0.000 2.305 338 W HA -0.301 4.359 4.660 -0.000 0.000 0.308 338 W C 2.170 178.742 176.519 0.088 0.000 1.226 338 W CA 1.651 58.978 57.345 -0.031 0.000 1.253 338 W CB -1.565 27.863 29.460 -0.053 0.000 1.146 338 W HN 0.294 nan 8.180 nan 0.000 0.507 339 N N 1.625 120.477 118.700 0.254 0.000 2.348 339 N HA -0.206 4.534 4.740 -0.000 0.000 0.185 339 N C 1.393 176.963 175.510 0.100 0.000 1.019 339 N CA 2.059 55.197 53.050 0.147 0.000 0.880 339 N CB -1.039 37.466 38.487 0.030 0.000 0.965 339 N HN 0.448 nan 8.380 nan 0.000 0.437 340 I N -4.284 116.323 120.570 0.061 0.000 3.059 340 I HA 0.232 4.402 4.170 -0.000 0.000 0.270 340 I C -0.366 175.710 176.117 -0.068 0.000 1.238 340 I CA -0.139 61.132 61.300 -0.048 0.000 1.478 340 I CB -0.242 37.664 38.000 -0.156 0.000 1.097 340 I HN -0.163 nan 8.210 nan 0.000 0.455 341 F N 3.934 123.977 119.950 0.156 0.000 2.384 341 F HA 0.506 5.033 4.527 -0.000 0.000 0.338 341 F C -1.942 174.016 175.800 0.263 0.000 1.103 341 F CA -2.528 55.627 58.000 0.258 0.000 1.157 341 F CB 0.477 39.636 39.000 0.265 0.000 1.167 341 F HN -0.113 nan 8.300 nan 0.000 0.529 342 P HA 0.238 nan 4.420 nan 0.000 0.279 342 P C -0.865 176.681 177.300 0.410 0.000 1.252 342 P CA -0.315 62.990 63.100 0.342 0.000 0.811 342 P CB 1.703 33.552 31.700 0.248 0.000 1.035 343 V N -0.431 119.649 119.914 0.277 0.000 2.904 343 V HA 0.526 4.646 4.120 -0.000 0.000 0.305 343 V C 0.126 176.348 176.094 0.213 0.000 1.067 343 V CA -0.630 61.828 62.300 0.262 0.000 1.044 343 V CB 0.486 32.407 31.823 0.165 0.000 1.050 343 V HN 0.313 nan 8.190 nan 0.000 0.475 344 I N 2.202 122.888 120.570 0.194 0.000 2.465 344 I HA 0.492 4.661 4.170 -0.000 0.000 0.291 344 I C -0.194 175.946 176.117 0.039 0.000 1.014 344 I CA -0.197 61.157 61.300 0.090 0.000 1.093 344 I CB 2.113 40.142 38.000 0.048 0.000 1.267 344 I HN 0.701 nan 8.210 nan 0.000 0.431 345 S N 6.926 122.616 115.700 -0.017 0.000 2.473 345 S HA 0.650 5.120 4.470 -0.000 0.000 0.307 345 S C -0.519 173.999 174.600 -0.137 0.000 1.094 345 S CA -0.617 57.524 58.200 -0.098 0.000 1.070 345 S CB 1.422 64.556 63.200 -0.110 0.000 1.019 345 S HN 0.349 nan 8.310 nan 0.000 0.480 346 L N 3.600 124.673 121.223 -0.249 0.000 2.325 346 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 346 L C -1.323 175.308 176.870 -0.398 0.000 1.004 346 L CA -0.785 53.891 54.840 -0.274 0.000 0.823 346 L CB 0.759 42.636 42.059 -0.302 0.000 1.236 346 L HN 0.607 nan 8.230 nan 0.000 0.415 347 Y N 3.918 123.968 120.300 -0.417 0.000 2.313 347 Y HA 0.495 5.045 4.550 -0.000 0.000 0.332 347 Y C 0.123 175.730 175.900 -0.488 0.000 1.071 347 Y CA -0.201 57.620 58.100 -0.465 0.000 1.169 347 Y CB 1.122 39.349 38.460 -0.388 0.000 1.192 347 Y HN 0.373 nan 8.280 nan 0.000 0.487 348 L N 4.037 124.880 121.223 -0.634 0.000 2.333 348 L HA 0.493 4.833 4.340 -0.000 0.000 0.269 348 L C -0.005 176.613 176.870 -0.421 0.000 1.010 348 L CA -1.125 53.351 54.840 -0.606 0.000 0.818 348 L CB 1.807 43.300 42.059 -0.942 0.000 1.306 348 L HN 0.604 nan 8.230 nan 0.000 0.430 349 M N 1.227 120.740 119.600 -0.145 0.000 2.248 349 M HA 0.240 4.719 4.480 -0.000 0.000 0.345 349 M C 0.363 176.754 176.300 0.152 0.000 1.243 349 M CA 0.341 55.654 55.300 0.022 0.000 1.090 349 M CB 0.697 33.336 32.600 0.065 0.000 1.683 349 M HN 0.704 nan 8.290 nan 0.000 0.450 350 G N 3.094 112.048 108.800 0.258 0.000 2.531 350 G HA2 0.273 4.232 3.960 -0.000 0.000 0.313 350 G HA3 0.273 4.232 3.960 -0.000 0.000 0.313 350 G C -0.097 174.979 174.900 0.293 0.000 1.238 350 G CA -0.457 44.903 45.100 0.432 0.000 0.994 350 G HN 0.899 nan 8.290 nan 0.000 0.493 351 E N -1.478 118.886 120.200 0.273 0.000 2.371 351 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 351 E C 0.422 177.098 176.600 0.128 0.000 1.012 351 E CA 0.038 56.539 56.400 0.167 0.000 0.860 351 E CB 0.443 30.211 29.700 0.113 0.000 0.811 351 E HN 0.088 nan 8.360 nan 0.000 0.502 352 V N 2.042 122.047 119.914 0.152 0.000 2.509 352 V HA 0.053 4.173 4.120 -0.000 0.000 0.284 352 V C 0.442 176.604 176.094 0.114 0.000 1.047 352 V CA -0.477 61.894 62.300 0.117 0.000 0.952 352 V CB 1.597 33.494 31.823 0.124 0.000 0.988 352 V HN 0.074 nan 8.190 nan 0.000 0.469 353 T N 5.414 120.018 114.554 0.084 0.000 2.905 353 T HA -0.016 4.334 4.350 -0.000 0.000 0.299 353 T C 0.957 175.707 174.700 0.082 0.000 1.024 353 T CA 0.391 62.536 62.100 0.074 0.000 1.151 353 T CB -0.299 68.602 68.868 0.055 0.000 0.987 353 T HN 0.851 nan 8.240 nan 0.000 0.535 354 N N 1.165 119.913 118.700 0.080 0.000 2.714 354 N HA -0.175 4.564 4.740 -0.000 0.000 0.250 354 N C -0.153 175.422 175.510 0.107 0.000 1.117 354 N CA 0.915 54.013 53.050 0.081 0.000 0.719 354 N CB -0.665 37.861 38.487 0.064 0.000 1.081 354 N HN 0.786 nan 8.380 nan 0.000 0.557 355 Q N 0.204 120.086 119.800 0.137 0.000 2.365 355 Q HA 0.586 4.926 4.340 -0.000 0.000 0.269 355 Q C -0.604 175.530 176.000 0.223 0.000 1.061 355 Q CA -0.525 55.388 55.803 0.184 0.000 0.816 355 Q CB 1.668 30.529 28.738 0.205 0.000 1.325 355 Q HN 0.320 nan 8.270 nan 0.000 0.446 356 S N 1.818 117.672 115.700 0.258 0.000 2.697 356 S HA 0.872 5.342 4.470 -0.000 0.000 0.289 356 S C -0.980 173.818 174.600 0.330 0.000 1.149 356 S CA -0.708 57.639 58.200 0.244 0.000 0.850 356 S CB 1.282 64.579 63.200 0.163 0.000 1.151 356 S HN 0.581 nan 8.310 nan 0.000 0.491 357 F N -1.298 118.677 119.950 0.040 0.000 2.664 357 F HA 0.891 5.418 4.527 -0.000 0.000 0.317 357 F C -0.810 174.786 175.800 -0.340 0.000 1.108 357 F CA -1.285 56.595 58.000 -0.199 0.000 0.957 357 F CB 1.335 39.963 39.000 -0.621 0.000 1.365 357 F HN 0.967 nan 8.300 nan 0.000 0.475 358 R N 1.903 122.187 120.500 -0.361 0.000 2.744 358 R HA 0.844 5.184 4.340 -0.000 0.000 0.279 358 R C -1.597 174.454 176.300 -0.414 0.000 0.977 358 R CA -0.960 54.688 56.100 -0.754 0.000 0.906 358 R CB 2.518 31.960 30.300 -1.430 0.000 1.197 358 R HN 0.995 nan 8.270 nan 0.000 0.463 359 I N -0.762 119.519 120.570 -0.481 0.000 2.474 359 I HA 0.549 4.719 4.170 -0.000 0.000 0.294 359 I C -1.084 174.937 176.117 -0.160 0.000 1.005 359 I CA -0.730 60.352 61.300 -0.364 0.000 1.113 359 I CB 2.569 40.055 38.000 -0.857 0.000 1.289 359 I HN 0.527 nan 8.210 nan 0.000 0.436 360 T N 7.370 121.975 114.554 0.085 0.000 2.812 360 T HA 0.629 4.978 4.350 -0.000 0.000 0.282 360 T C -0.130 174.698 174.700 0.213 0.000 0.990 360 T CA -0.447 61.713 62.100 0.100 0.000 0.960 360 T CB 1.467 70.358 68.868 0.038 0.000 0.948 360 T HN 0.652 nan 8.240 nan 0.000 0.438 361 I N 0.847 121.534 120.570 0.195 0.000 2.750 361 I HA 0.736 4.906 4.170 -0.000 0.000 0.308 361 I C -0.900 175.316 176.117 0.165 0.000 1.016 361 I CA -1.345 60.051 61.300 0.160 0.000 1.098 361 I CB 1.268 39.400 38.000 0.221 0.000 1.279 361 I HN 0.422 nan 8.210 nan 0.000 0.454 362 L N 3.126 124.395 121.223 0.077 0.000 2.376 362 L HA 0.542 4.881 4.340 -0.000 0.000 0.267 362 L C -1.544 175.216 176.870 -0.183 0.000 1.035 362 L CA -1.734 53.123 54.840 0.030 0.000 0.800 362 L CB 1.203 43.238 42.059 -0.039 0.000 1.290 362 L HN 0.435 nan 8.230 nan 0.000 0.462 363 P HA -0.137 nan 4.420 nan 0.000 0.222 363 P C 0.823 177.823 177.300 -0.500 0.000 1.147 363 P CA 0.992 63.512 63.100 -0.967 0.000 0.790 363 P CB 0.291 31.760 31.700 -0.385 0.000 0.780 364 Q N -0.326 119.205 119.800 -0.449 0.000 2.291 364 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 364 Q C 2.152 178.019 176.000 -0.222 0.000 0.976 364 Q CA 1.568 57.047 55.803 -0.541 0.000 0.875 364 Q CB -0.567 27.788 28.738 -0.639 0.000 0.927 364 Q HN 0.306 nan 8.270 nan 0.000 0.450 365 Q N -1.710 117.986 119.800 -0.173 0.000 2.178 365 Q HA -0.004 4.336 4.340 -0.000 0.000 0.195 365 Q C 1.380 177.400 176.000 0.032 0.000 0.960 365 Q CA 1.018 56.799 55.803 -0.037 0.000 0.843 365 Q CB -0.184 28.565 28.738 0.019 0.000 0.927 365 Q HN 0.678 nan 8.270 nan 0.000 0.487 366 Y N -1.112 119.207 120.300 0.031 0.000 2.529 366 Y HA 0.363 4.912 4.550 -0.000 0.000 0.290 366 Y C -0.197 175.703 175.900 -0.000 0.000 1.177 366 Y CA -0.161 57.934 58.100 -0.008 0.000 1.305 366 Y CB -0.176 38.270 38.460 -0.023 0.000 1.047 366 Y HN -0.150 nan 8.280 nan 0.000 0.522 367 L N 3.064 124.271 121.223 -0.026 0.000 2.276 367 L HA 0.428 4.767 4.340 -0.000 0.000 0.286 367 L C -0.022 176.986 176.870 0.229 0.000 1.024 367 L CA -0.663 54.223 54.840 0.078 0.000 0.826 367 L CB 1.368 43.313 42.059 -0.189 0.000 1.211 367 L HN 0.108 nan 8.230 nan 0.000 0.422 368 R N 5.251 125.903 120.500 0.253 0.000 2.234 368 R HA 0.335 4.675 4.340 -0.000 0.000 0.324 368 R C -2.419 174.055 176.300 0.290 0.000 1.054 368 R CA -1.519 54.722 56.100 0.235 0.000 0.912 368 R CB 1.016 31.395 30.300 0.132 0.000 1.030 368 R HN 0.222 nan 8.270 nan 0.000 0.455 369 P HA -0.062 nan 4.420 nan 0.000 0.263 369 P C -1.098 176.194 177.300 -0.013 0.000 1.195 369 P CA -0.014 63.110 63.100 0.040 0.000 0.762 369 P CB 0.842 32.581 31.700 0.065 0.000 0.799 370 V N 0.186 120.051 119.914 -0.081 0.000 3.007 370 V HA 0.626 4.746 4.120 -0.000 0.000 0.311 370 V C -0.396 175.661 176.094 -0.061 0.000 1.120 370 V CA -1.422 60.855 62.300 -0.038 0.000 0.980 370 V CB 2.163 33.987 31.823 0.001 0.000 1.033 370 V HN 0.212 nan 8.190 nan 0.000 0.429 371 E N 1.735 121.915 120.200 -0.033 0.000 2.338 371 E HA 0.307 4.657 4.350 -0.000 0.000 0.272 371 E C -0.494 176.087 176.600 -0.031 0.000 1.029 371 E CA 0.115 56.496 56.400 -0.030 0.000 0.872 371 E CB 1.133 30.824 29.700 -0.016 0.000 1.015 371 E HN 0.925 nan 8.360 nan 0.000 0.417 372 D N 2.397 122.776 120.400 -0.035 0.000 2.372 372 D HA -0.007 4.633 4.640 -0.000 0.000 0.243 372 D C 0.860 177.147 176.300 -0.022 0.000 1.121 372 D CA -0.165 53.816 54.000 -0.032 0.000 0.898 372 D CB 1.135 41.914 40.800 -0.035 0.000 1.202 372 D HN 0.268 nan 8.370 nan 0.000 0.428 373 V N 3.051 122.954 119.914 -0.018 0.000 2.453 373 V HA -0.240 3.880 4.120 -0.000 0.000 0.252 373 V C 2.022 178.108 176.094 -0.013 0.000 1.068 373 V CA 2.317 64.609 62.300 -0.013 0.000 1.070 373 V CB -0.915 30.901 31.823 -0.010 0.000 0.664 373 V HN 0.712 nan 8.190 nan 0.000 0.461 374 A N -1.711 121.100 122.820 -0.015 0.000 2.251 374 A HA 0.146 4.466 4.320 -0.000 0.000 0.209 374 A C 1.366 178.942 177.584 -0.013 0.000 1.187 374 A CA 0.923 52.952 52.037 -0.014 0.000 0.823 374 A CB -0.415 18.576 19.000 -0.014 0.000 0.846 374 A HN 0.533 nan 8.150 nan 0.000 0.486 375 T N 0.998 115.543 114.554 -0.015 0.000 4.093 375 T HA -0.221 4.129 4.350 -0.000 0.000 0.334 375 T C 0.787 175.480 174.700 -0.012 0.000 0.773 375 T CA 0.817 62.910 62.100 -0.013 0.000 1.900 375 T CB -2.596 66.265 68.868 -0.011 0.000 1.911 375 T HN 1.229 nan 8.240 nan 0.000 0.844 376 S N 0.449 116.141 115.700 -0.014 0.000 2.650 376 S HA 0.157 4.627 4.470 -0.000 0.000 0.251 376 S C 1.062 175.657 174.600 -0.009 0.000 1.325 376 S CA -0.345 57.849 58.200 -0.011 0.000 0.967 376 S CB 0.508 63.701 63.200 -0.012 0.000 1.000 376 S HN 0.558 nan 8.310 nan 0.000 0.584 377 Q N 0.088 119.885 119.800 -0.004 0.000 2.246 377 Q HA 0.206 4.546 4.340 -0.000 0.000 0.202 377 Q C -0.746 175.260 176.000 0.011 0.000 0.883 377 Q CA -0.205 55.598 55.803 -0.001 0.000 0.952 377 Q CB -0.020 28.717 28.738 -0.000 0.000 1.078 377 Q HN 0.562 nan 8.270 nan 0.000 0.493 378 D N 1.396 121.802 120.400 0.009 0.000 2.357 378 D HA 0.067 4.706 4.640 -0.000 0.000 0.242 378 D C -0.470 175.843 176.300 0.021 0.000 1.153 378 D CA 0.266 54.283 54.000 0.028 0.000 0.918 378 D CB 0.720 41.525 40.800 0.009 0.000 1.181 378 D HN -0.078 nan 8.370 nan 0.000 0.435 379 D N 0.620 121.063 120.400 0.072 0.000 2.329 379 D HA 0.263 4.903 4.640 -0.000 0.000 0.232 379 D C -0.452 175.809 176.300 -0.064 0.000 1.088 379 D CA -0.197 53.810 54.000 0.011 0.000 0.835 379 D CB 0.588 41.491 40.800 0.171 0.000 1.078 379 D HN 0.178 nan 8.370 nan 0.000 0.495 380 c N 2.641 121.036 118.600 -0.342 0.000 2.562 380 c HA 0.735 5.305 4.570 -0.000 0.000 0.332 380 c C -0.675 173.060 174.090 -0.591 0.000 1.201 380 c CA -0.780 55.380 56.329 -0.282 0.000 1.803 380 c CB 0.355 42.787 42.510 -0.131 0.000 2.328 380 c HN 0.554 nan 8.230 nan 0.000 0.500 381 Y N -0.597 119.765 120.300 0.103 0.000 2.638 381 Y HA 0.581 5.131 4.550 -0.000 0.000 0.335 381 Y C -0.195 175.805 175.900 0.168 0.000 1.155 381 Y CA -1.053 57.131 58.100 0.141 0.000 1.046 381 Y CB 1.145 39.712 38.460 0.178 0.000 1.303 381 Y HN 0.459 nan 8.280 nan 0.000 0.460 382 K N 0.729 121.328 120.400 0.333 0.000 2.259 382 K HA 0.448 4.768 4.320 -0.000 0.000 0.249 382 K C -1.588 175.145 176.600 0.222 0.000 0.942 382 K CA -0.974 55.461 56.287 0.246 0.000 0.816 382 K CB 1.932 34.512 32.500 0.134 0.000 1.155 382 K HN 0.530 nan 8.250 nan 0.000 0.428 383 F N 2.013 121.836 119.950 -0.212 0.000 2.502 383 F HA 0.174 4.701 4.527 -0.000 0.000 0.371 383 F C 0.427 176.188 175.800 -0.066 0.000 1.083 383 F CA -0.588 57.222 58.000 -0.317 0.000 1.174 383 F CB 0.475 38.924 39.000 -0.918 0.000 1.096 383 F HN 0.603 nan 8.300 nan 0.000 0.545 384 A N 7.965 130.633 122.820 -0.253 0.000 2.640 384 A HA 0.399 4.719 4.320 -0.000 0.000 0.282 384 A C 0.071 177.454 177.584 -0.336 0.000 1.357 384 A CA -0.180 51.737 52.037 -0.200 0.000 0.946 384 A CB -1.144 17.839 19.000 -0.028 0.000 1.065 384 A HN 0.618 nan 8.150 nan 0.000 0.541 385 I N 1.072 121.219 120.570 -0.705 0.000 2.466 385 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 385 I C -0.108 175.928 176.117 -0.135 0.000 1.026 385 I CA -0.354 60.673 61.300 -0.456 0.000 1.078 385 I CB 2.311 39.933 38.000 -0.630 0.000 1.249 385 I HN 0.306 nan 8.210 nan 0.000 0.429 386 S N 4.253 119.883 115.700 -0.116 0.000 2.661 386 S HA 0.469 4.938 4.470 -0.000 0.000 0.285 386 S C -0.882 173.306 174.600 -0.687 0.000 1.138 386 S CA -0.920 57.055 58.200 -0.375 0.000 0.855 386 S CB 2.001 65.057 63.200 -0.239 0.000 1.136 386 S HN 0.639 nan 8.310 nan 0.000 0.484 387 Q N 0.494 119.632 119.800 -1.103 0.000 2.327 387 Q HA 0.516 4.856 4.340 -0.000 0.000 0.254 387 Q C -0.613 175.196 176.000 -0.318 0.000 0.952 387 Q CA -0.132 55.212 55.803 -0.766 0.000 0.884 387 Q CB 0.912 29.242 28.738 -0.680 0.000 1.224 387 Q HN 0.753 nan 8.270 nan 0.000 0.422 388 S N 0.813 116.406 115.700 -0.179 0.000 2.570 388 S HA 0.423 4.893 4.470 -0.000 0.000 0.286 388 S C -0.115 174.426 174.600 -0.098 0.000 1.099 388 S CA -0.180 57.945 58.200 -0.126 0.000 0.913 388 S CB 1.608 64.741 63.200 -0.112 0.000 1.085 388 S HN 0.710 nan 8.310 nan 0.000 0.480 389 S N 0.730 116.367 115.700 -0.105 0.000 2.603 389 S HA 0.139 4.609 4.470 -0.000 0.000 0.232 389 S C 0.713 175.209 174.600 -0.173 0.000 1.016 389 S CA 0.430 58.565 58.200 -0.107 0.000 0.976 389 S CB -0.063 63.097 63.200 -0.066 0.000 0.921 389 S HN 0.903 nan 8.310 nan 0.000 0.516 390 T N -1.520 112.926 114.554 -0.179 0.000 3.331 390 T HA 0.627 4.977 4.350 -0.000 0.000 0.282 390 T C 0.828 175.379 174.700 -0.248 0.000 1.010 390 T CA 0.086 62.057 62.100 -0.215 0.000 0.928 390 T CB -0.018 68.747 68.868 -0.172 0.000 1.154 390 T HN 1.289 nan 8.240 nan 0.000 0.516 391 G N 1.066 109.718 108.800 -0.247 0.000 2.631 391 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.504 391 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.504 391 G C -0.455 174.377 174.900 -0.113 0.000 1.306 391 G CA -0.647 44.339 45.100 -0.190 0.000 0.897 391 G HN 0.500 nan 8.290 nan 0.000 0.520 392 T N 0.069 114.586 114.554 -0.062 0.000 2.884 392 T HA 0.498 4.848 4.350 -0.000 0.000 0.298 392 T C 0.296 174.961 174.700 -0.058 0.000 0.998 392 T CA 0.183 62.262 62.100 -0.034 0.000 1.124 392 T CB 1.307 70.177 68.868 0.004 0.000 0.931 392 T HN 1.150 nan 8.240 nan 0.000 0.531 393 V N 5.087 124.972 119.914 -0.048 0.000 2.409 393 V HA 0.312 4.432 4.120 -0.000 0.000 0.290 393 V C -0.041 176.051 176.094 -0.003 0.000 1.017 393 V CA -0.692 61.583 62.300 -0.042 0.000 0.841 393 V CB 1.458 33.242 31.823 -0.065 0.000 1.003 393 V HN 0.900 nan 8.190 nan 0.000 0.426 394 M N 4.576 124.194 119.600 0.030 0.000 2.497 394 M HA 0.363 4.842 4.480 -0.000 0.000 0.336 394 M C 0.989 177.340 176.300 0.086 0.000 1.378 394 M CA 0.137 55.477 55.300 0.066 0.000 1.375 394 M CB 0.500 33.159 32.600 0.099 0.000 1.337 394 M HN 0.795 nan 8.290 nan 0.000 0.461 395 G N 1.048 109.887 108.800 0.065 0.000 2.535 395 G HA2 0.458 4.418 3.960 -0.000 0.000 0.282 395 G HA3 0.458 4.418 3.960 -0.000 0.000 0.282 395 G C 0.902 175.861 174.900 0.099 0.000 1.350 395 G CA -0.016 45.125 45.100 0.069 0.000 1.039 395 G HN 0.731 nan 8.290 nan 0.000 0.509 396 A N -1.313 121.569 122.820 0.104 0.000 1.948 396 A HA -0.082 4.237 4.320 -0.000 0.000 0.220 396 A C 2.588 180.249 177.584 0.129 0.000 1.177 396 A CA 2.241 54.360 52.037 0.137 0.000 0.636 396 A CB -0.833 18.289 19.000 0.204 0.000 0.815 396 A HN 0.578 nan 8.150 nan 0.000 0.449 397 V N 0.515 120.496 119.914 0.112 0.000 2.278 397 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 397 V C 2.430 178.594 176.094 0.116 0.000 1.062 397 V CA 2.182 64.544 62.300 0.103 0.000 1.038 397 V CB -0.678 31.195 31.823 0.082 0.000 0.646 397 V HN 0.570 nan 8.190 nan 0.000 0.447 398 I N -0.911 119.745 120.570 0.144 0.000 2.286 398 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 398 I C 2.410 178.707 176.117 0.300 0.000 1.104 398 I CA 1.626 63.059 61.300 0.222 0.000 1.397 398 I CB -1.117 37.011 38.000 0.213 0.000 1.072 398 I HN 0.311 nan 8.210 nan 0.000 0.417 399 M N 0.209 119.949 119.600 0.232 0.000 2.279 399 M HA -0.190 4.290 4.480 -0.000 0.000 0.264 399 M C 1.921 178.294 176.300 0.122 0.000 1.062 399 M CA 1.437 56.870 55.300 0.222 0.000 1.099 399 M CB -0.511 32.165 32.600 0.126 0.000 1.394 399 M HN 0.226 nan 8.290 nan 0.000 0.426 400 E N 0.026 120.258 120.200 0.052 0.000 2.333 400 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 400 E C 1.983 178.537 176.600 -0.078 0.000 1.007 400 E CA 0.883 57.272 56.400 -0.019 0.000 0.845 400 E CB -0.169 29.538 29.700 0.011 0.000 0.766 400 E HN 0.632 nan 8.360 nan 0.000 0.507 401 G N -0.225 108.447 108.800 -0.213 0.000 2.777 401 G HA2 0.062 4.021 3.960 -0.000 0.000 0.211 401 G HA3 0.062 4.021 3.960 -0.000 0.000 0.211 401 G C 0.172 174.458 174.900 -1.024 0.000 1.149 401 G CA 0.004 44.702 45.100 -0.670 0.000 0.785 401 G HN -0.003 nan 8.290 nan 0.000 0.536 402 F N -2.424 117.558 119.950 0.054 0.000 2.629 402 F HA 0.498 5.025 4.527 -0.000 0.000 0.316 402 F C -0.991 174.857 175.800 0.080 0.000 1.081 402 F CA -1.889 56.154 58.000 0.072 0.000 0.954 402 F CB 1.298 40.385 39.000 0.144 0.000 1.337 402 F HN -0.120 nan 8.300 nan 0.000 0.474 403 Y N 2.094 122.459 120.300 0.107 0.000 2.367 403 Y HA 0.655 5.205 4.550 -0.000 0.000 0.342 403 Y C -1.011 174.751 175.900 -0.229 0.000 0.979 403 Y CA -1.580 56.487 58.100 -0.054 0.000 1.161 403 Y CB 0.750 39.178 38.460 -0.053 0.000 1.155 403 Y HN 0.312 nan 8.280 nan 0.000 0.503 404 V N 7.482 127.104 119.914 -0.488 0.000 2.384 404 V HA 0.355 4.475 4.120 -0.000 0.000 0.287 404 V C -0.576 174.911 176.094 -1.012 0.000 1.020 404 V CA -1.011 60.762 62.300 -0.878 0.000 0.850 404 V CB 1.304 32.655 31.823 -0.786 0.000 0.987 404 V HN 0.549 nan 8.190 nan 0.000 0.436 405 V N 5.672 124.917 119.914 -1.114 0.000 2.350 405 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 405 V C -0.376 175.176 176.094 -0.903 0.000 1.028 405 V CA -0.265 61.512 62.300 -0.872 0.000 0.860 405 V CB 0.938 32.373 31.823 -0.647 0.000 0.990 405 V HN 0.714 nan 8.190 nan 0.000 0.453 406 F N 2.827 122.257 119.950 -0.867 0.000 2.425 406 F HA 0.276 4.803 4.527 -0.000 0.000 0.354 406 F C 0.885 176.329 175.800 -0.593 0.000 1.162 406 F CA -0.467 56.974 58.000 -0.932 0.000 1.250 406 F CB 0.420 38.320 39.000 -1.834 0.000 1.579 406 F HN 0.430 nan 8.300 nan 0.000 0.589 407 D N 2.960 123.245 120.400 -0.192 0.000 2.551 407 D HA 0.065 4.705 4.640 -0.000 0.000 0.223 407 D C 1.498 177.827 176.300 0.048 0.000 1.144 407 D CA 0.190 54.155 54.000 -0.058 0.000 1.025 407 D CB 0.212 40.991 40.800 -0.035 0.000 1.085 407 D HN 0.454 nan 8.370 nan 0.000 0.506 408 R N 1.513 122.073 120.500 0.101 0.000 2.091 408 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 408 R C 2.085 178.502 176.300 0.195 0.000 1.136 408 R CA 1.556 57.804 56.100 0.247 0.000 0.959 408 R CB -0.119 30.347 30.300 0.276 0.000 0.856 408 R HN 0.364 nan 8.270 nan 0.000 0.437 409 A N 1.225 124.127 122.820 0.136 0.000 1.908 409 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 409 A C 1.746 179.364 177.584 0.057 0.000 1.181 409 A CA 1.368 53.464 52.037 0.097 0.000 0.627 409 A CB -0.229 18.816 19.000 0.075 0.000 0.818 409 A HN 0.255 nan 8.150 nan 0.000 0.445 410 R N -1.514 119.002 120.500 0.026 0.000 2.507 410 R HA 0.218 4.558 4.340 -0.000 0.000 0.298 410 R C -0.061 176.248 176.300 0.014 0.000 0.999 410 R CA 0.097 56.190 56.100 -0.012 0.000 1.082 410 R CB 0.063 30.308 30.300 -0.093 0.000 1.246 410 R HN 0.471 nan 8.270 nan 0.000 0.553 411 K N 2.125 122.568 120.400 0.072 0.000 3.278 411 K HA -0.240 4.079 4.320 -0.000 0.000 0.270 411 K C -1.008 175.658 176.600 0.110 0.000 0.955 411 K CA 0.860 57.212 56.287 0.108 0.000 0.723 411 K CB -0.641 31.901 32.500 0.070 0.000 1.382 411 K HN 0.470 nan 8.250 nan 0.000 0.461 412 R N -0.260 120.306 120.500 0.109 0.000 2.710 412 R HA 0.622 4.962 4.340 -0.000 0.000 0.270 412 R C -0.953 175.421 176.300 0.124 0.000 1.021 412 R CA -1.149 55.033 56.100 0.136 0.000 0.889 412 R CB 1.122 31.475 30.300 0.089 0.000 1.243 412 R HN 0.069 nan 8.270 nan 0.000 0.464 413 I N 1.181 121.828 120.570 0.127 0.000 2.436 413 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 413 I C 0.079 176.089 176.117 -0.177 0.000 1.010 413 I CA -0.908 60.288 61.300 -0.172 0.000 1.098 413 I CB 2.276 40.105 38.000 -0.285 0.000 1.266 413 I HN 0.871 nan 8.210 nan 0.000 0.434 414 G N 5.216 113.653 108.800 -0.605 0.000 2.389 414 G HA2 0.723 4.683 3.960 -0.000 0.000 0.328 414 G HA3 0.723 4.683 3.960 -0.000 0.000 0.328 414 G C -1.302 173.052 174.900 -0.911 0.000 1.133 414 G CA -0.215 44.254 45.100 -1.052 0.000 0.891 414 G HN 0.333 nan 8.290 nan 0.000 0.485 415 F N 0.322 119.917 119.950 -0.591 0.000 2.556 415 F HA 0.726 5.252 4.527 -0.000 0.000 0.314 415 F C 0.360 176.000 175.800 -0.268 0.000 1.106 415 F CA -0.572 57.199 58.000 -0.381 0.000 0.911 415 F CB 2.760 41.570 39.000 -0.316 0.000 1.190 415 F HN 0.721 nan 8.300 nan 0.000 0.448 416 A N 1.619 124.480 122.820 0.067 0.000 2.572 416 A HA 0.740 5.060 4.320 -0.000 0.000 0.295 416 A C -1.389 176.411 177.584 0.360 0.000 1.072 416 A CA -0.844 51.286 52.037 0.155 0.000 0.691 416 A CB 1.151 20.109 19.000 -0.070 0.000 1.291 416 A HN 0.466 nan 8.150 nan 0.000 0.404 417 V N 1.731 121.837 119.914 0.320 0.000 2.617 417 V HA 0.201 4.321 4.120 -0.000 0.000 0.304 417 V C 1.232 177.421 176.094 0.158 0.000 1.040 417 V CA 0.524 62.919 62.300 0.159 0.000 1.149 417 V CB 1.120 32.959 31.823 0.027 0.000 0.914 417 V HN 0.936 nan 8.190 nan 0.000 0.487 418 S N 4.019 119.745 115.700 0.044 0.000 2.548 418 S HA 0.388 4.858 4.470 -0.000 0.000 0.277 418 S C 1.265 175.969 174.600 0.173 0.000 1.315 418 S CA -0.148 58.127 58.200 0.125 0.000 1.050 418 S CB 1.274 64.515 63.200 0.067 0.000 0.918 418 S HN 0.994 nan 8.310 nan 0.000 0.497 419 A N 3.117 125.996 122.820 0.097 0.000 2.172 419 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 419 A C 1.756 179.365 177.584 0.043 0.000 1.154 419 A CA 1.130 53.201 52.037 0.057 0.000 0.701 419 A CB -1.032 17.959 19.000 -0.015 0.000 0.789 419 A HN 1.246 nan 8.150 nan 0.000 0.465 420 c N -0.869 117.758 118.600 0.044 0.000 2.994 420 c HA 0.394 4.964 4.570 -0.000 0.000 0.284 420 c C 0.692 174.783 174.090 0.002 0.000 1.404 420 c CA -0.399 55.931 56.329 0.001 0.000 1.775 420 c CB -1.883 40.614 42.510 -0.021 0.000 2.458 420 c HN 0.646 nan 8.230 nan 0.000 0.593 421 H N 0.470 119.511 119.070 -0.048 0.000 2.629 421 H HA 0.539 5.094 4.556 -0.000 0.000 0.357 421 H C -0.727 174.595 175.328 -0.010 0.000 1.121 421 H CA -0.162 55.838 56.048 -0.080 0.000 1.406 421 H CB 0.966 30.623 29.762 -0.174 0.000 1.456 421 H HN 0.170 nan 8.280 nan 0.000 0.579 422 V N 6.092 125.912 119.914 -0.158 0.000 2.583 422 V HA 0.186 4.305 4.120 -0.000 0.000 0.287 422 V C 0.647 176.585 176.094 -0.260 0.000 1.051 422 V CA -0.006 62.142 62.300 -0.253 0.000 1.010 422 V CB 0.363 32.062 31.823 -0.206 0.000 0.988 422 V HN 1.057 nan 8.190 nan 0.000 0.478 423 H N 2.444 121.262 119.070 -0.421 0.000 2.950 423 H HA 0.655 5.211 4.556 -0.000 0.000 0.272 423 H C -1.518 173.604 175.328 -0.342 0.000 1.495 423 H CA -0.842 54.991 56.048 -0.360 0.000 1.183 423 H CB 1.707 31.315 29.762 -0.257 0.000 1.867 423 H HN 0.640 nan 8.280 nan 0.000 0.597 424 D N -1.202 119.081 120.400 -0.195 0.000 2.687 424 D HA 0.101 4.741 4.640 -0.000 0.000 0.264 424 D C 1.028 177.283 176.300 -0.075 0.000 1.091 424 D CA -0.580 53.292 54.000 -0.214 0.000 1.123 424 D CB 0.954 41.682 40.800 -0.119 0.000 1.407 424 D HN 0.560 nan 8.370 nan 0.000 0.591 425 E N -0.188 119.857 120.200 -0.258 0.000 2.418 425 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 425 E C 0.952 177.288 176.600 -0.439 0.000 1.026 425 E CA 0.846 57.013 56.400 -0.388 0.000 0.862 425 E CB -0.549 28.786 29.700 -0.608 0.000 0.799 425 E HN 0.591 nan 8.360 nan 0.000 0.518 426 F N 0.621 120.606 119.950 0.059 0.000 2.622 426 F HA 0.324 4.851 4.527 -0.000 0.000 0.288 426 F C 1.368 177.202 175.800 0.057 0.000 1.120 426 F CA -0.141 57.892 58.000 0.055 0.000 1.423 426 F CB 0.470 39.503 39.000 0.055 0.000 1.127 426 F HN -0.218 nan 8.300 nan 0.000 0.588 427 R N -0.832 119.799 120.500 0.217 0.000 2.808 427 R HA 0.591 4.931 4.340 -0.000 0.000 0.272 427 R C -0.960 175.401 176.300 0.102 0.000 0.995 427 R CA -0.625 55.562 56.100 0.145 0.000 0.917 427 R CB 2.216 32.602 30.300 0.144 0.000 1.217 427 R HN -0.181 nan 8.270 nan 0.000 0.471 428 T N -0.284 114.304 114.554 0.056 0.000 2.883 428 T HA 0.651 5.001 4.350 -0.000 0.000 0.301 428 T C -0.888 173.822 174.700 0.016 0.000 1.158 428 T CA -0.415 61.707 62.100 0.036 0.000 1.007 428 T CB 1.590 70.399 68.868 -0.099 0.000 1.186 428 T HN 0.671 nan 8.240 nan 0.000 0.499 429 A N 1.626 124.392 122.820 -0.090 0.000 2.386 429 A HA 0.807 5.127 4.320 -0.000 0.000 0.246 429 A C 0.386 177.878 177.584 -0.153 0.000 1.089 429 A CA 0.166 52.043 52.037 -0.266 0.000 0.790 429 A CB -0.321 18.208 19.000 -0.784 0.000 1.042 429 A HN 1.567 nan 8.150 nan 0.000 0.497 430 A N -0.501 122.335 122.820 0.027 0.000 2.606 430 A HA 0.639 4.959 4.320 -0.000 0.000 0.293 430 A C -1.375 176.310 177.584 0.168 0.000 1.082 430 A CA -0.378 51.707 52.037 0.080 0.000 0.685 430 A CB 1.388 20.411 19.000 0.039 0.000 1.284 430 A HN 1.451 nan 8.150 nan 0.000 0.408 431 V N 1.856 121.842 119.914 0.120 0.000 2.462 431 V HA 0.496 4.615 4.120 -0.000 0.000 0.288 431 V C -0.691 175.377 176.094 -0.043 0.000 1.020 431 V CA -0.313 62.023 62.300 0.059 0.000 0.857 431 V CB 1.090 33.010 31.823 0.161 0.000 1.013 431 V HN 0.934 nan 8.190 nan 0.000 0.431 432 E N 2.664 122.748 120.200 -0.194 0.000 2.343 432 E HA 0.885 5.235 4.350 -0.000 0.000 0.270 432 E C -0.065 176.178 176.600 -0.595 0.000 0.895 432 E CA -0.873 55.362 56.400 -0.275 0.000 0.767 432 E CB 3.124 32.790 29.700 -0.056 0.000 1.248 432 E HN 0.812 nan 8.360 nan 0.000 0.440 433 G N 1.354 109.644 108.800 -0.850 0.000 2.495 433 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 433 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 433 G C -3.001 171.539 174.900 -0.601 0.000 1.397 433 G CA -0.757 43.649 45.100 -1.156 0.000 0.790 433 G HN 0.391 nan 8.290 nan 0.000 0.486 434 P HA 0.806 nan 4.420 nan 0.000 0.285 434 P C -1.607 175.349 177.300 -0.573 0.000 1.285 434 P CA -0.666 62.216 63.100 -0.363 0.000 0.854 434 P CB 1.801 33.573 31.700 0.120 0.000 1.180 435 F N -1.397 118.573 119.950 0.033 0.000 2.563 435 F HA 0.320 4.847 4.527 -0.000 0.000 0.316 435 F C 0.075 175.914 175.800 0.065 0.000 1.076 435 F CA -1.109 56.928 58.000 0.062 0.000 0.921 435 F CB 1.976 41.046 39.000 0.116 0.000 1.209 435 F HN -0.103 nan 8.300 nan 0.000 0.462 436 V N 2.150 122.195 119.914 0.219 0.000 2.408 436 V HA 0.386 4.505 4.120 -0.000 0.000 0.267 436 V C -0.285 175.880 176.094 0.118 0.000 1.047 436 V CA -0.001 62.382 62.300 0.138 0.000 0.937 436 V CB 0.727 32.606 31.823 0.093 0.000 0.999 436 V HN 0.816 nan 8.190 nan 0.000 0.472 437 T N 6.663 121.276 114.554 0.100 0.000 2.881 437 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 437 T C -0.382 174.346 174.700 0.046 0.000 1.000 437 T CA -0.457 61.677 62.100 0.056 0.000 0.978 437 T CB 1.388 70.287 68.868 0.051 0.000 0.997 437 T HN 0.297 nan 8.240 nan 0.000 0.443 438 L N 1.730 122.968 121.223 0.026 0.000 2.387 438 L HA 0.467 4.807 4.340 -0.000 0.000 0.266 438 L C 0.355 177.236 176.870 0.018 0.000 1.059 438 L CA -0.952 53.903 54.840 0.024 0.000 0.801 438 L CB 0.529 42.598 42.059 0.016 0.000 1.223 438 L HN 0.733 nan 8.230 nan 0.000 0.456 439 D N 1.458 121.869 120.400 0.020 0.000 2.713 439 D HA -0.236 4.404 4.640 -0.000 0.000 0.231 439 D C 1.129 177.442 176.300 0.021 0.000 1.173 439 D CA 0.709 54.719 54.000 0.017 0.000 0.628 439 D CB -0.392 40.413 40.800 0.007 0.000 1.033 439 D HN 0.597 nan 8.370 nan 0.000 0.419 440 M N -0.422 119.196 119.600 0.031 0.000 2.374 440 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 440 M C 2.055 178.381 176.300 0.043 0.000 1.067 440 M CA 1.222 56.544 55.300 0.038 0.000 1.103 440 M CB -0.082 32.546 32.600 0.047 0.000 1.402 440 M HN 0.054 nan 8.290 nan 0.000 0.444 441 E N 0.506 120.729 120.200 0.039 0.000 2.204 441 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 441 E C 1.161 177.782 176.600 0.035 0.000 0.990 441 E CA 0.745 57.169 56.400 0.039 0.000 0.821 441 E CB -0.036 29.682 29.700 0.030 0.000 0.750 441 E HN 0.485 nan 8.360 nan 0.000 0.477 442 D N -0.173 120.243 120.400 0.027 0.000 2.348 442 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 442 D C 1.530 177.849 176.300 0.033 0.000 0.970 442 D CA 0.477 54.489 54.000 0.020 0.000 0.889 442 D CB -0.022 40.782 40.800 0.007 0.000 0.912 442 D HN 0.259 nan 8.370 nan 0.000 0.524 443 c N 0.892 119.519 118.600 0.045 0.000 2.468 443 c HA 0.149 4.719 4.570 -0.000 0.000 0.277 443 c C 1.687 175.839 174.090 0.103 0.000 1.400 443 c CA -0.277 56.088 56.329 0.061 0.000 1.770 443 c CB -0.978 41.574 42.510 0.071 0.000 1.905 443 c HN 0.202 nan 8.230 nan 0.000 0.519 444 G N -1.106 107.757 108.800 0.105 0.000 2.483 444 G HA2 0.370 4.329 3.960 -0.000 0.000 0.248 444 G HA3 0.370 4.329 3.960 -0.000 0.000 0.248 444 G C -0.953 174.057 174.900 0.184 0.000 1.248 444 G CA 0.036 45.223 45.100 0.144 0.000 0.838 444 G HN 0.381 nan 8.290 nan 0.000 0.566 445 Y N 1.890 122.250 120.300 0.101 0.000 2.320 445 Y HA 0.410 4.959 4.550 -0.000 0.000 0.324 445 Y C 0.338 176.291 175.900 0.090 0.000 1.190 445 Y CA -0.823 57.346 58.100 0.115 0.000 1.215 445 Y CB 1.047 39.613 38.460 0.177 0.000 1.221 445 Y HN 0.503 nan 8.280 nan 0.000 0.486 446 N N 0.000 118.327 118.700 -0.622 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.792 53.050 -0.430 0.000 0.885 446 N CB 0.000 38.338 38.487 -0.248 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667