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 3kn0_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 0.000 174.803 174.900 -0.161 0.000 0.946 58 G CA 0.000 44.930 45.100 -0.284 0.000 0.502 59 S N -0.101 115.479 115.700 -0.201 0.000 2.619 59 S HA 0.731 5.201 4.470 -0.000 0.000 0.280 59 S C -1.460 172.992 174.600 -0.247 0.000 1.150 59 S CA -0.712 57.445 58.200 -0.073 0.000 0.978 59 S CB 1.333 64.476 63.200 -0.095 0.000 1.041 59 S HN 0.212 nan 8.310 nan 0.000 0.485 60 F N 2.467 122.431 119.950 0.022 0.000 2.449 60 F HA 0.381 4.908 4.527 -0.000 0.000 0.344 60 F C 1.111 176.933 175.800 0.038 0.000 1.180 60 F CA -1.135 56.890 58.000 0.040 0.000 1.209 60 F CB 0.914 39.956 39.000 0.071 0.000 1.440 60 F HN 0.483 nan 8.300 nan 0.000 0.526 61 V N 0.943 120.925 119.914 0.114 0.000 2.594 61 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 61 V C 2.321 178.476 176.094 0.102 0.000 1.069 61 V CA 2.001 64.352 62.300 0.085 0.000 1.082 61 V CB -0.370 31.474 31.823 0.035 0.000 0.680 61 V HN 0.623 nan 8.190 nan 0.000 0.469 62 E N -0.162 120.114 120.200 0.128 0.000 2.427 62 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 62 E C 1.740 178.444 176.600 0.173 0.000 1.028 62 E CA 1.000 57.485 56.400 0.142 0.000 0.864 62 E CB -0.190 29.588 29.700 0.131 0.000 0.813 62 E HN 0.588 nan 8.360 nan 0.000 0.514 63 M N 0.534 120.240 119.600 0.177 0.000 2.331 63 M HA 0.157 4.637 4.480 -0.000 0.000 0.266 63 M C 0.242 176.604 176.300 0.103 0.000 1.055 63 M CA -0.132 55.260 55.300 0.153 0.000 1.048 63 M CB 1.323 34.017 32.600 0.157 0.000 1.460 63 M HN -0.215 nan 8.290 nan 0.000 0.519 64 V N 3.046 123.018 119.914 0.098 0.000 2.599 64 V HA -0.089 4.031 4.120 -0.000 0.000 0.300 64 V C 0.177 176.278 176.094 0.011 0.000 1.034 64 V CA 0.745 63.077 62.300 0.054 0.000 1.115 64 V CB 0.137 31.990 31.823 0.049 0.000 0.934 64 V HN 0.553 nan 8.190 nan 0.000 0.485 65 D N 2.796 123.192 120.400 -0.007 0.000 2.981 65 D HA -0.165 4.475 4.640 -0.000 0.000 0.223 65 D C 0.863 177.122 176.300 -0.069 0.000 1.151 65 D CA 1.216 55.193 54.000 -0.037 0.000 0.827 65 D CB -1.177 39.598 40.800 -0.042 0.000 1.101 65 D HN 0.928 nan 8.370 nan 0.000 0.426 66 N N 0.177 118.850 118.700 -0.046 0.000 2.398 66 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 66 N C 0.409 175.887 175.510 -0.053 0.000 1.122 66 N CA 0.204 53.218 53.050 -0.060 0.000 0.866 66 N CB 0.154 38.663 38.487 0.037 0.000 0.970 66 N HN 0.354 nan 8.380 nan 0.000 0.462 67 L N -0.027 121.157 121.223 -0.064 0.000 2.334 67 L HA 0.566 4.905 4.340 -0.000 0.000 0.272 67 L C 0.286 177.062 176.870 -0.157 0.000 1.020 67 L CA -0.889 53.892 54.840 -0.097 0.000 0.812 67 L CB 1.636 43.674 42.059 -0.035 0.000 1.264 67 L HN -0.064 nan 8.230 nan 0.000 0.439 68 R N 0.221 120.485 120.500 -0.392 0.000 2.774 68 R HA 0.828 5.168 4.340 -0.000 0.000 0.272 68 R C -0.537 175.393 176.300 -0.617 0.000 1.000 68 R CA -0.527 55.294 56.100 -0.464 0.000 0.906 68 R CB 2.371 32.365 30.300 -0.509 0.000 1.227 68 R HN 0.868 nan 8.270 nan 0.000 0.468 69 G N 0.934 109.515 108.800 -0.366 0.000 2.298 69 G HA2 0.039 3.999 3.960 -0.000 0.000 0.309 69 G HA3 0.039 3.999 3.960 -0.000 0.000 0.309 69 G C -1.831 172.669 174.900 -0.666 0.000 1.279 69 G CA -0.561 44.289 45.100 -0.417 0.000 1.042 69 G HN 0.676 nan 8.290 nan 0.000 0.480 70 K N -2.300 117.571 120.400 -0.882 0.000 2.607 70 K HA 0.684 5.004 4.320 -0.000 0.000 0.287 70 K C 1.198 177.523 176.600 -0.459 0.000 0.996 70 K CA 0.058 55.964 56.287 -0.634 0.000 0.876 70 K CB 1.228 33.596 32.500 -0.220 0.000 1.496 70 K HN 1.307 nan 8.250 nan 0.000 0.415 71 S N -0.045 115.623 115.700 -0.054 0.000 2.402 71 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 71 S C 1.846 176.468 174.600 0.037 0.000 1.030 71 S CA 1.429 59.688 58.200 0.098 0.000 1.003 71 S CB -0.897 62.389 63.200 0.142 0.000 0.813 71 S HN 0.810 nan 8.310 nan 0.000 0.477 72 G N 0.575 109.377 108.800 0.004 0.000 2.421 72 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.217 72 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.217 72 G C 1.461 176.379 174.900 0.029 0.000 1.143 72 G CA 0.581 45.691 45.100 0.017 0.000 0.784 72 G HN 0.649 nan 8.290 nan 0.000 0.541 73 Q N -1.056 118.758 119.800 0.023 0.000 2.245 73 Q HA 0.396 4.736 4.340 -0.000 0.000 0.236 73 Q C 0.708 176.859 176.000 0.251 0.000 0.842 73 Q CA 0.233 56.107 55.803 0.119 0.000 0.945 73 Q CB 1.712 30.494 28.738 0.074 0.000 1.122 73 Q HN 0.461 nan 8.270 nan 0.000 0.506 74 G N 0.550 109.381 108.800 0.051 0.000 2.587 74 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 74 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 74 G C -1.540 173.274 174.900 -0.143 0.000 1.236 74 G CA -1.024 44.078 45.100 0.003 0.000 0.820 74 G HN 0.097 nan 8.290 nan 0.000 0.645 75 Y N 0.386 120.681 120.300 -0.008 0.000 2.341 75 Y HA 0.676 5.226 4.550 0.000 0.000 0.337 75 Y C 0.669 176.532 175.900 -0.062 0.000 1.014 75 Y CA -0.227 57.834 58.100 -0.065 0.000 1.111 75 Y CB 1.739 40.144 38.460 -0.091 0.000 1.194 75 Y HN 0.794 nan 8.280 nan 0.000 0.462 76 Y N 0.470 120.804 120.300 0.057 0.000 2.570 76 Y HA 0.830 5.380 4.550 -0.000 0.000 0.345 76 Y C -1.693 174.226 175.900 0.031 0.000 1.014 76 Y CA -1.750 56.349 58.100 -0.002 0.000 1.063 76 Y CB 0.978 39.459 38.460 0.034 0.000 1.272 76 Y HN 0.402 nan 8.280 nan 0.000 0.477 77 V N 1.752 121.776 119.914 0.184 0.000 2.769 77 V HA 0.399 4.519 4.120 -0.000 0.000 0.312 77 V C -0.728 175.472 176.094 0.177 0.000 1.061 77 V CA -0.852 61.517 62.300 0.115 0.000 0.931 77 V CB 1.776 33.611 31.823 0.019 0.000 1.010 77 V HN 0.988 nan 8.190 nan 0.000 0.433 78 E N 5.246 125.553 120.200 0.178 0.000 2.338 78 E HA 0.468 4.817 4.350 -0.000 0.000 0.272 78 E C -0.823 175.822 176.600 0.076 0.000 1.029 78 E CA -0.199 56.297 56.400 0.160 0.000 0.872 78 E CB 0.855 30.675 29.700 0.201 0.000 1.015 78 E HN 0.681 nan 8.360 nan 0.000 0.417 79 M N 2.033 121.661 119.600 0.046 0.000 2.631 79 M HA 0.335 4.815 4.480 -0.000 0.000 0.288 79 M C -0.737 175.573 176.300 0.017 0.000 1.260 79 M CA -0.938 54.361 55.300 -0.002 0.000 0.842 79 M CB 2.526 35.094 32.600 -0.053 0.000 1.743 79 M HN 0.550 nan 8.290 nan 0.000 0.461 80 T N -0.357 114.202 114.554 0.010 0.000 2.876 80 T HA 0.816 5.166 4.350 -0.000 0.000 0.289 80 T C -0.708 174.007 174.700 0.025 0.000 1.014 80 T CA -0.807 61.304 62.100 0.018 0.000 0.986 80 T CB 1.520 70.399 68.868 0.018 0.000 1.021 80 T HN 0.675 nan 8.240 nan 0.000 0.458 81 V N -0.877 119.038 119.914 0.002 0.000 2.735 81 V HA 0.996 5.116 4.120 -0.000 0.000 0.310 81 V C 0.481 176.604 176.094 0.048 0.000 1.061 81 V CA 0.115 62.394 62.300 -0.034 0.000 0.913 81 V CB 0.620 32.259 31.823 -0.307 0.000 1.005 81 V HN 2.006 nan 8.190 nan 0.000 0.428 82 G N 3.019 111.887 108.800 0.114 0.000 2.796 82 G HA2 0.123 4.083 3.960 -0.000 0.000 0.571 82 G HA3 0.123 4.083 3.960 -0.000 0.000 0.571 82 G C -0.393 174.581 174.900 0.123 0.000 1.370 82 G CA -0.284 44.929 45.100 0.188 0.000 0.856 82 G HN 1.808 nan 8.290 nan 0.000 0.538 83 S N 2.376 118.148 115.700 0.120 0.000 2.733 83 S HA 0.693 5.163 4.470 -0.000 0.000 0.294 83 S C -2.201 172.441 174.600 0.069 0.000 1.149 83 S CA -0.537 57.711 58.200 0.081 0.000 1.034 83 S CB 2.765 66.010 63.200 0.075 0.000 1.015 83 S HN 0.807 nan 8.310 nan 0.000 0.486 84 P HA 0.279 nan 4.420 nan 0.000 0.272 84 P C -2.912 174.419 177.300 0.051 0.000 1.230 84 P CA -1.608 61.518 63.100 0.043 0.000 0.788 84 P CB -0.761 30.957 31.700 0.029 0.000 0.949 85 P HA 0.063 nan 4.420 nan 0.000 0.261 85 P C -0.483 176.840 177.300 0.039 0.000 1.183 85 P CA 0.758 63.883 63.100 0.042 0.000 0.761 85 P CB 0.088 31.805 31.700 0.029 0.000 0.785 86 Q N 1.717 121.545 119.800 0.047 0.000 2.347 86 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 86 Q C -0.306 175.707 176.000 0.020 0.000 0.980 86 Q CA -0.451 55.374 55.803 0.037 0.000 0.867 86 Q CB 1.116 29.900 28.738 0.078 0.000 1.242 86 Q HN 0.354 nan 8.270 nan 0.000 0.453 87 T N 3.780 118.343 114.554 0.015 0.000 2.869 87 T HA 0.476 4.826 4.350 -0.000 0.000 0.295 87 T C -0.181 174.522 174.700 0.005 0.000 0.987 87 T CA -0.080 62.030 62.100 0.018 0.000 1.109 87 T CB 0.296 69.183 68.868 0.031 0.000 0.932 87 T HN 0.340 nan 8.240 nan 0.000 0.518 88 L N 3.126 124.356 121.223 0.011 0.000 2.434 88 L HA 0.451 4.791 4.340 -0.000 0.000 0.260 88 L C -0.192 176.694 176.870 0.027 0.000 0.983 88 L CA -1.007 53.829 54.840 -0.008 0.000 0.820 88 L CB 2.347 44.395 42.059 -0.018 0.000 1.361 88 L HN 0.565 nan 8.230 nan 0.000 0.410 89 N N 2.462 121.159 118.700 -0.006 0.000 2.434 89 N HA 0.516 5.255 4.740 -0.000 0.000 0.272 89 N C -1.162 174.391 175.510 0.070 0.000 1.040 89 N CA -0.552 52.512 53.050 0.024 0.000 0.956 89 N CB 1.316 39.647 38.487 -0.260 0.000 1.108 89 N HN 0.243 nan 8.380 nan 0.000 0.481 90 I N 3.129 123.782 120.570 0.138 0.000 2.418 90 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 90 I C -0.131 175.989 176.117 0.006 0.000 1.008 90 I CA -0.843 60.511 61.300 0.090 0.000 1.104 90 I CB 1.363 39.416 38.000 0.089 0.000 1.264 90 I HN 0.434 nan 8.210 nan 0.000 0.438 91 L N 7.827 128.906 121.223 -0.240 0.000 2.513 91 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 91 L C -0.150 176.554 176.870 -0.276 0.000 1.187 91 L CA 0.441 54.985 54.840 -0.493 0.000 0.895 91 L CB 0.563 41.879 42.059 -1.239 0.000 1.147 91 L HN 0.338 nan 8.230 nan 0.000 0.483 92 V N 5.301 125.102 119.914 -0.187 0.000 2.405 92 V HA 0.213 4.333 4.120 -0.000 0.000 0.264 92 V C -0.224 175.762 176.094 -0.179 0.000 1.048 92 V CA -0.225 61.967 62.300 -0.180 0.000 0.966 92 V CB 0.826 32.562 31.823 -0.145 0.000 1.015 92 V HN 0.794 nan 8.190 nan 0.000 0.477 93 D N 3.268 123.560 120.400 -0.180 0.000 2.469 93 D HA 0.242 4.882 4.640 -0.000 0.000 0.251 93 D C 1.040 177.281 176.300 -0.097 0.000 1.173 93 D CA -0.226 53.699 54.000 -0.126 0.000 0.882 93 D CB 1.843 42.580 40.800 -0.105 0.000 1.129 93 D HN 0.567 nan 8.370 nan 0.000 0.549 94 T N -0.060 114.446 114.554 -0.081 0.000 3.148 94 T HA 0.155 4.505 4.350 -0.000 0.000 0.253 94 T C 1.486 176.297 174.700 0.184 0.000 1.134 94 T CA 0.292 62.399 62.100 0.012 0.000 1.051 94 T CB 0.189 68.970 68.868 -0.145 0.000 0.959 94 T HN 0.307 nan 8.240 nan 0.000 0.525 95 G N 0.863 109.727 108.800 0.106 0.000 3.189 95 G HA2 0.442 4.402 3.960 -0.000 0.000 0.225 95 G HA3 0.442 4.402 3.960 -0.000 0.000 0.225 95 G C 0.294 175.267 174.900 0.121 0.000 1.159 95 G CA 0.111 45.306 45.100 0.158 0.000 0.763 95 G HN 0.766 nan 8.290 nan 0.000 0.549 96 S N -1.982 113.750 115.700 0.053 0.000 2.671 96 S HA 0.639 5.109 4.470 -0.000 0.000 0.277 96 S C -0.100 174.517 174.600 0.030 0.000 1.165 96 S CA -0.303 57.927 58.200 0.049 0.000 0.822 96 S CB 1.771 65.039 63.200 0.115 0.000 1.150 96 S HN -0.058 nan 8.310 nan 0.000 0.479 97 S N 0.194 115.931 115.700 0.062 0.000 2.900 97 S HA 0.391 4.861 4.470 -0.000 0.000 0.253 97 S C -0.620 174.063 174.600 0.138 0.000 1.029 97 S CA -0.456 57.783 58.200 0.065 0.000 1.096 97 S CB -0.383 62.833 63.200 0.026 0.000 1.067 97 S HN 0.668 nan 8.310 nan 0.000 0.610 98 N N 1.288 120.108 118.700 0.200 0.000 2.399 98 N HA 0.461 5.200 4.740 -0.000 0.000 0.295 98 N C -1.331 174.345 175.510 0.276 0.000 1.048 98 N CA -0.448 52.760 53.050 0.262 0.000 0.886 98 N CB 1.081 39.794 38.487 0.376 0.000 1.185 98 N HN 0.294 nan 8.380 nan 0.000 0.487 99 F N 2.092 122.087 119.950 0.076 0.000 2.371 99 F HA 0.650 5.177 4.527 -0.000 0.000 0.363 99 F C -0.458 175.309 175.800 -0.055 0.000 1.122 99 F CA -0.708 57.286 58.000 -0.009 0.000 1.129 99 F CB 0.331 39.335 39.000 0.006 0.000 1.173 99 F HN 0.447 nan 8.300 nan 0.000 0.489 100 A N 6.311 128.949 122.820 -0.303 0.000 2.393 100 A HA 0.716 5.036 4.320 -0.000 0.000 0.306 100 A C -1.417 175.873 177.584 -0.490 0.000 1.050 100 A CA -0.553 51.143 52.037 -0.569 0.000 0.724 100 A CB 1.599 19.965 19.000 -1.055 0.000 1.248 100 A HN 0.909 nan 8.150 nan 0.000 0.424 101 V N -0.041 119.623 119.914 -0.416 0.000 2.789 101 V HA 0.920 5.040 4.120 -0.000 0.000 0.311 101 V C 0.416 176.528 176.094 0.030 0.000 1.073 101 V CA -0.247 61.949 62.300 -0.174 0.000 0.921 101 V CB 1.234 32.876 31.823 -0.303 0.000 1.009 101 V HN 1.650 nan 8.190 nan 0.000 0.426 102 G N 1.932 110.838 108.800 0.177 0.000 2.305 102 G HA2 0.497 4.457 3.960 -0.000 0.000 0.243 102 G HA3 0.497 4.457 3.960 -0.000 0.000 0.243 102 G C 0.544 175.523 174.900 0.131 0.000 1.288 102 G CA 0.202 45.391 45.100 0.148 0.000 0.901 102 G HN 1.996 nan 8.290 nan 0.000 0.516 103 A N 1.311 124.174 122.820 0.072 0.000 2.624 103 A HA 0.781 5.101 4.320 -0.000 0.000 0.287 103 A C 0.642 178.115 177.584 -0.184 0.000 1.087 103 A CA 0.775 52.863 52.037 0.085 0.000 0.964 103 A CB 0.161 19.199 19.000 0.063 0.000 1.231 103 A HN 1.970 nan 8.150 nan 0.000 0.551 104 A N -0.028 122.449 122.820 -0.572 0.000 2.589 104 A HA 0.719 5.039 4.320 -0.000 0.000 0.296 104 A C -3.300 173.678 177.584 -1.010 0.000 1.062 104 A CA -1.337 50.183 52.037 -0.862 0.000 0.686 104 A CB 0.470 19.279 19.000 -0.318 0.000 1.282 104 A HN 0.004 nan 8.150 nan 0.000 0.404 105 P HA 0.143 nan 4.420 nan 0.000 0.263 105 P C -0.787 176.416 177.300 -0.161 0.000 1.175 105 P CA 0.855 63.730 63.100 -0.375 0.000 0.761 105 P CB 0.113 31.725 31.700 -0.146 0.000 0.794 106 H N 4.491 123.460 119.070 -0.168 0.000 2.954 106 H HA 0.187 4.743 4.556 0.000 0.000 0.361 106 H C -2.032 173.225 175.328 -0.119 0.000 1.122 106 H CA -1.959 54.003 56.048 -0.143 0.000 1.217 106 H CB 2.285 31.965 29.762 -0.136 0.000 1.776 106 H HN 0.211 nan 8.280 nan 0.000 0.533 107 P HA -0.098 nan 4.420 nan 0.000 0.221 107 P C 0.872 178.348 177.300 0.294 0.000 1.145 107 P CA 1.190 64.232 63.100 -0.097 0.000 0.795 107 P CB 0.010 31.513 31.700 -0.329 0.000 0.775 108 F N -1.109 119.049 119.950 0.348 0.000 2.664 108 F HA 0.255 4.782 4.527 -0.000 0.000 0.303 108 F C 1.096 176.835 175.800 -0.101 0.000 1.092 108 F CA -0.639 57.420 58.000 0.098 0.000 1.305 108 F CB 0.421 39.460 39.000 0.065 0.000 1.054 108 F HN -0.253 nan 8.300 nan 0.000 0.565 109 L N 1.396 122.662 121.223 0.072 0.000 2.313 109 L HA 0.250 4.590 4.340 -0.000 0.000 0.283 109 L C 1.039 177.905 176.870 -0.008 0.000 1.013 109 L CA -0.578 54.173 54.840 -0.149 0.000 0.816 109 L CB 1.211 43.094 42.059 -0.292 0.000 1.236 109 L HN 0.198 nan 8.230 nan 0.000 0.419 110 H N 3.051 122.099 119.070 -0.037 0.000 2.586 110 H HA 0.276 4.832 4.556 -0.000 0.000 0.273 110 H C -0.189 175.125 175.328 -0.023 0.000 0.997 110 H CA -0.546 55.495 56.048 -0.012 0.000 1.177 110 H CB 0.664 30.408 29.762 -0.029 0.000 1.471 110 H HN 0.666 nan 8.280 nan 0.000 0.538 111 R N -0.123 120.249 120.500 -0.214 0.000 2.664 111 R HA 0.388 4.728 4.340 -0.000 0.000 0.260 111 R C -2.181 174.056 176.300 -0.105 0.000 1.062 111 R CA -0.980 55.005 56.100 -0.191 0.000 0.902 111 R CB 1.138 31.317 30.300 -0.202 0.000 1.258 111 R HN 0.115 nan 8.270 nan 0.000 0.465 112 Y N -1.070 119.165 120.300 -0.108 0.000 2.638 112 Y HA 0.475 5.025 4.550 -0.000 0.000 0.335 112 Y C -1.571 174.341 175.900 0.022 0.000 1.155 112 Y CA -1.763 56.291 58.100 -0.076 0.000 1.046 112 Y CB 0.642 39.048 38.460 -0.090 0.000 1.303 112 Y HN 0.601 nan 8.280 nan 0.000 0.460 113 Y N 3.011 123.363 120.300 0.087 0.000 2.650 113 Y HA 0.248 4.798 4.550 -0.000 0.000 0.331 113 Y C -0.448 175.482 175.900 0.050 0.000 1.165 113 Y CA -0.335 57.771 58.100 0.010 0.000 1.473 113 Y CB 0.616 39.063 38.460 -0.022 0.000 1.224 113 Y HN 0.701 nan 8.280 nan 0.000 0.533 114 Q N 7.430 127.161 119.800 -0.114 0.000 2.466 114 Q HA 0.266 4.606 4.340 -0.000 0.000 0.242 114 Q C 0.990 176.700 176.000 -0.482 0.000 1.046 114 Q CA -0.467 55.185 55.803 -0.252 0.000 0.841 114 Q CB 1.034 29.671 28.738 -0.169 0.000 1.193 114 Q HN 0.810 nan 8.270 nan 0.000 0.508 115 R N 1.187 121.198 120.500 -0.815 0.000 2.105 115 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 115 R C 2.035 178.020 176.300 -0.525 0.000 1.135 115 R CA 1.418 56.922 56.100 -0.993 0.000 0.967 115 R CB 0.135 29.632 30.300 -1.338 0.000 0.861 115 R HN 0.581 nan 8.270 nan 0.000 0.442 116 Q N 1.032 120.632 119.800 -0.333 0.000 2.500 116 Q HA -0.105 4.234 4.340 -0.000 0.000 0.213 116 Q C 1.314 177.263 176.000 -0.084 0.000 0.974 116 Q CA 1.346 57.056 55.803 -0.155 0.000 0.918 116 Q CB -0.021 28.654 28.738 -0.105 0.000 0.980 116 Q HN 0.431 nan 8.270 nan 0.000 0.505 117 L N 0.473 121.637 121.223 -0.098 0.000 2.640 117 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 117 L C 0.679 177.552 176.870 0.005 0.000 1.123 117 L CA -0.198 54.618 54.840 -0.040 0.000 0.900 117 L CB 0.475 42.506 42.059 -0.047 0.000 1.146 117 L HN -0.015 nan 8.230 nan 0.000 0.484 118 S N -0.339 115.373 115.700 0.021 0.000 2.438 118 S HA 0.182 4.652 4.470 -0.000 0.000 0.316 118 S C 1.208 175.886 174.600 0.129 0.000 1.084 118 S CA -0.488 57.775 58.200 0.105 0.000 1.107 118 S CB 1.249 64.568 63.200 0.199 0.000 0.981 118 S HN 0.312 nan 8.310 nan 0.000 0.466 119 S N 2.937 118.698 115.700 0.102 0.000 2.515 119 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 119 S C 1.375 176.038 174.600 0.105 0.000 0.987 119 S CA 1.054 59.309 58.200 0.091 0.000 0.936 119 S CB -0.643 62.595 63.200 0.062 0.000 0.766 119 S HN 0.851 nan 8.310 nan 0.000 0.528 120 T N -2.370 112.263 114.554 0.132 0.000 3.105 120 T HA 0.238 4.588 4.350 -0.000 0.000 0.253 120 T C 0.137 174.932 174.700 0.159 0.000 1.047 120 T CA -0.678 61.494 62.100 0.120 0.000 0.944 120 T CB -0.690 68.240 68.868 0.103 0.000 1.016 120 T HN 0.411 nan 8.240 nan 0.000 0.544 121 Y N 3.148 123.502 120.300 0.090 0.000 2.526 121 Y HA 0.429 4.979 4.550 0.000 0.000 0.330 121 Y C 0.065 176.009 175.900 0.073 0.000 1.156 121 Y CA -1.111 57.053 58.100 0.106 0.000 1.419 121 Y CB 0.402 38.906 38.460 0.072 0.000 1.250 121 Y HN 0.056 nan 8.280 nan 0.000 0.540 122 R N 4.905 124.997 120.500 -0.679 0.000 2.476 122 R HA 0.166 4.506 4.340 -0.000 0.000 0.305 122 R C -1.499 174.289 176.300 -0.854 0.000 0.965 122 R CA -1.021 54.708 56.100 -0.618 0.000 0.867 122 R CB 1.143 31.305 30.300 -0.231 0.000 1.176 122 R HN 0.661 nan 8.270 nan 0.000 0.447 123 D N 3.412 123.372 120.400 -0.734 0.000 2.317 123 D HA 0.069 4.709 4.640 -0.000 0.000 0.252 123 D C 0.633 176.864 176.300 -0.116 0.000 1.174 123 D CA -0.113 53.689 54.000 -0.329 0.000 0.866 123 D CB 1.139 41.891 40.800 -0.079 0.000 1.127 123 D HN 0.479 nan 8.370 nan 0.000 0.467 124 L N 3.612 124.818 121.223 -0.028 0.000 2.591 124 L HA 0.184 4.524 4.340 -0.000 0.000 0.228 124 L C 0.908 177.793 176.870 0.026 0.000 1.133 124 L CA -0.100 54.743 54.840 0.004 0.000 0.880 124 L CB -0.166 41.913 42.059 0.033 0.000 1.033 124 L HN 0.491 nan 8.230 nan 0.000 0.450 125 R N 0.562 121.086 120.500 0.040 0.000 3.416 125 R HA -0.200 4.140 4.340 -0.000 0.000 0.263 125 R C -0.040 176.287 176.300 0.045 0.000 1.053 125 R CA 0.661 56.787 56.100 0.044 0.000 0.705 125 R CB -1.716 28.600 30.300 0.027 0.000 1.124 125 R HN 0.273 nan 8.270 nan 0.000 0.444 126 K N -0.180 120.255 120.400 0.059 0.000 2.523 126 K HA 0.510 4.830 4.320 -0.000 0.000 0.257 126 K C -0.182 176.462 176.600 0.074 0.000 0.932 126 K CA -0.146 56.175 56.287 0.057 0.000 0.812 126 K CB 1.983 34.513 32.500 0.051 0.000 1.326 126 K HN 0.138 nan 8.250 nan 0.000 0.433 127 G N 0.808 109.647 108.800 0.065 0.000 2.511 127 G HA2 0.630 4.590 3.960 -0.000 0.000 0.316 127 G HA3 0.630 4.590 3.960 -0.000 0.000 0.316 127 G C -1.361 173.587 174.900 0.080 0.000 1.210 127 G CA -0.560 44.588 45.100 0.080 0.000 0.969 127 G HN 0.415 nan 8.290 nan 0.000 0.492 128 V N -0.058 119.915 119.914 0.097 0.000 2.789 128 V HA 0.565 4.685 4.120 -0.000 0.000 0.300 128 V C -2.193 173.902 176.094 0.001 0.000 1.184 128 V CA -0.919 61.409 62.300 0.047 0.000 0.930 128 V CB 1.629 33.497 31.823 0.076 0.000 1.041 128 V HN 0.816 nan 8.190 nan 0.000 0.430 129 Y N 6.251 126.414 120.300 -0.230 0.000 2.328 129 Y HA 0.765 5.315 4.550 -0.000 0.000 0.333 129 Y C -0.837 174.745 175.900 -0.530 0.000 0.958 129 Y CA -0.925 56.977 58.100 -0.330 0.000 1.167 129 Y CB 1.976 40.311 38.460 -0.208 0.000 1.151 129 Y HN 0.450 nan 8.280 nan 0.000 0.470 130 V N 9.660 128.740 119.914 -1.390 0.000 2.325 130 V HA 0.399 4.519 4.120 -0.000 0.000 0.280 130 V C -2.487 172.671 176.094 -1.560 0.000 1.016 130 V CA -1.558 59.829 62.300 -1.521 0.000 0.818 130 V CB 1.284 31.986 31.823 -1.869 0.000 1.019 130 V HN 0.660 nan 8.190 nan 0.000 0.434 131 P HA 0.526 nan 4.420 nan 0.000 0.301 131 P C -1.749 175.151 177.300 -0.667 0.000 1.338 131 P CA -0.510 62.074 63.100 -0.861 0.000 0.834 131 P CB 1.303 32.634 31.700 -0.616 0.000 0.967 132 Y N -0.126 120.064 120.300 -0.182 0.000 2.477 132 Y HA 0.235 4.785 4.550 -0.000 0.000 0.347 132 Y C 1.934 177.822 175.900 -0.019 0.000 0.981 132 Y CA -0.482 57.574 58.100 -0.073 0.000 1.033 132 Y CB 1.537 39.988 38.460 -0.015 0.000 1.245 132 Y HN 0.182 nan 8.280 nan 0.000 0.455 133 T N 0.025 114.673 114.554 0.157 0.000 2.897 133 T HA -0.204 4.146 4.350 -0.000 0.000 0.271 133 T C 1.356 176.124 174.700 0.114 0.000 1.084 133 T CA 1.641 63.801 62.100 0.100 0.000 1.123 133 T CB -0.002 68.905 68.868 0.065 0.000 0.865 133 T HN 0.638 nan 8.240 nan 0.000 0.496 134 Q N 0.043 119.932 119.800 0.148 0.000 2.247 134 Q HA 0.368 4.708 4.340 -0.000 0.000 0.204 134 Q C 0.275 176.393 176.000 0.197 0.000 0.872 134 Q CA -0.317 55.564 55.803 0.131 0.000 0.951 134 Q CB 0.556 29.339 28.738 0.076 0.000 1.099 134 Q HN 0.500 nan 8.270 nan 0.000 0.501 135 G N 0.542 109.500 108.800 0.263 0.000 2.386 135 G HA2 0.191 4.151 3.960 -0.000 0.000 0.302 135 G HA3 0.191 4.151 3.960 -0.000 0.000 0.302 135 G C -1.909 173.177 174.900 0.310 0.000 1.629 135 G CA -0.936 44.370 45.100 0.344 0.000 0.917 135 G HN 0.015 nan 8.290 nan 0.000 0.676 136 K N 0.853 121.369 120.400 0.194 0.000 2.468 136 K HA 0.648 4.968 4.320 -0.000 0.000 0.252 136 K C -0.914 175.675 176.600 -0.018 0.000 0.932 136 K CA -0.960 55.304 56.287 -0.038 0.000 0.794 136 K CB 2.759 35.247 32.500 -0.021 0.000 1.241 136 K HN 0.730 nan 8.250 nan 0.000 0.428 137 W N 1.333 122.440 121.300 -0.321 0.000 3.138 137 W HA 0.546 5.206 4.660 -0.000 0.000 0.331 137 W C -1.244 175.198 176.519 -0.128 0.000 1.166 137 W CA -0.719 56.450 57.345 -0.293 0.000 1.212 137 W CB 1.174 30.250 29.460 -0.640 0.000 1.399 137 W HN 0.500 nan 8.180 nan 0.000 0.514 138 E N 1.571 121.983 120.200 0.353 0.000 2.171 138 E HA 0.676 5.026 4.350 -0.000 0.000 0.271 138 E C -0.478 176.350 176.600 0.381 0.000 0.916 138 E CA -0.308 56.285 56.400 0.322 0.000 0.774 138 E CB 1.665 31.503 29.700 0.229 0.000 1.128 138 E HN 0.773 nan 8.360 nan 0.000 0.403 139 G N 2.715 111.736 108.800 0.368 0.000 2.694 139 G HA2 0.521 4.481 3.960 -0.000 0.000 0.290 139 G HA3 0.521 4.481 3.960 -0.000 0.000 0.290 139 G C -1.197 173.833 174.900 0.216 0.000 1.386 139 G CA -0.758 44.537 45.100 0.326 0.000 0.872 139 G HN 0.481 nan 8.290 nan 0.000 0.475 140 E N 0.250 120.554 120.200 0.174 0.000 2.165 140 E HA 0.376 4.726 4.350 -0.000 0.000 0.266 140 E C -0.476 176.227 176.600 0.173 0.000 0.889 140 E CA -0.463 56.026 56.400 0.149 0.000 0.756 140 E CB 2.412 32.184 29.700 0.120 0.000 1.131 140 E HN 0.244 nan 8.360 nan 0.000 0.411 141 L N 2.339 123.659 121.223 0.161 0.000 2.371 141 L HA 0.618 4.958 4.340 -0.000 0.000 0.272 141 L C 0.729 177.699 176.870 0.166 0.000 1.124 141 L CA -0.056 54.881 54.840 0.160 0.000 0.816 141 L CB 0.912 43.048 42.059 0.130 0.000 1.129 141 L HN 0.686 nan 8.230 nan 0.000 0.448 142 G N 0.613 109.521 108.800 0.180 0.000 2.554 142 G HA2 0.613 4.573 3.960 -0.000 0.000 0.306 142 G HA3 0.613 4.573 3.960 -0.000 0.000 0.306 142 G C -1.265 173.717 174.900 0.136 0.000 1.320 142 G CA -0.065 45.117 45.100 0.138 0.000 0.800 142 G HN 0.581 nan 8.290 nan 0.000 0.481 143 T N -2.125 112.476 114.554 0.079 0.000 2.896 143 T HA 0.778 5.128 4.350 -0.000 0.000 0.297 143 T C -1.561 173.233 174.700 0.157 0.000 1.108 143 T CA -0.618 61.552 62.100 0.117 0.000 1.004 143 T CB 2.975 71.880 68.868 0.062 0.000 1.159 143 T HN 0.683 nan 8.240 nan 0.000 0.499 144 D N -0.228 120.278 120.400 0.178 0.000 2.692 144 D HA 0.324 4.964 4.640 -0.000 0.000 0.290 144 D C -1.067 175.324 176.300 0.151 0.000 1.281 144 D CA -0.636 53.480 54.000 0.194 0.000 0.804 144 D CB 1.788 42.763 40.800 0.292 0.000 1.331 144 D HN 0.687 nan 8.370 nan 0.000 0.432 145 L N 1.115 122.417 121.223 0.132 0.000 2.331 145 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 145 L C -0.161 176.778 176.870 0.115 0.000 1.106 145 L CA -0.584 54.320 54.840 0.106 0.000 0.824 145 L CB 1.158 43.266 42.059 0.082 0.000 1.142 145 L HN 0.074 nan 8.230 nan 0.000 0.443 146 V N 2.186 122.178 119.914 0.130 0.000 2.735 146 V HA 0.582 4.702 4.120 -0.000 0.000 0.310 146 V C -0.229 175.932 176.094 0.111 0.000 1.061 146 V CA -0.423 61.959 62.300 0.137 0.000 0.913 146 V CB 2.124 34.078 31.823 0.219 0.000 1.005 146 V HN 0.850 nan 8.190 nan 0.000 0.428 147 S N 3.432 119.168 115.700 0.058 0.000 2.627 147 S HA 0.745 5.215 4.470 -0.000 0.000 0.283 147 S C -0.886 173.715 174.600 0.002 0.000 1.127 147 S CA -0.590 57.635 58.200 0.043 0.000 0.863 147 S CB 2.028 65.243 63.200 0.025 0.000 1.121 147 S HN 0.555 nan 8.310 nan 0.000 0.479 148 I N 2.431 123.005 120.570 0.006 0.000 2.466 148 I HA 0.279 4.448 4.170 -0.000 0.000 0.279 148 I C -2.094 174.007 176.117 -0.025 0.000 1.033 148 I CA -2.183 59.110 61.300 -0.012 0.000 1.123 148 I CB 1.922 39.925 38.000 0.005 0.000 1.237 148 I HN 0.383 nan 8.210 nan 0.000 0.460 149 P HA -0.193 nan 4.420 nan 0.000 0.216 149 P C 0.493 177.572 177.300 -0.369 0.000 1.154 149 P CA 1.591 64.552 63.100 -0.232 0.000 0.865 149 P CB 0.044 31.573 31.700 -0.284 0.000 0.789 150 H N -1.240 117.853 119.070 0.038 0.000 2.476 150 H HA 0.540 5.096 4.556 -0.000 0.000 0.256 150 H C 0.925 176.284 175.328 0.052 0.000 1.321 150 H CA 0.055 56.130 56.048 0.045 0.000 1.056 150 H CB -0.003 29.783 29.762 0.041 0.000 1.643 150 H HN 0.119 nan 8.280 nan 0.000 0.541 151 G N 0.674 109.532 108.800 0.097 0.000 2.947 151 G HA2 0.319 4.279 3.960 -0.000 0.000 0.293 151 G HA3 0.319 4.279 3.960 -0.000 0.000 0.293 151 G C -2.774 172.182 174.900 0.092 0.000 1.243 151 G CA -1.252 43.908 45.100 0.101 0.000 0.802 151 G HN -0.054 nan 8.290 nan 0.000 0.560 152 P HA 0.144 nan 4.420 nan 0.000 0.266 152 P C -0.466 176.866 177.300 0.054 0.000 1.195 152 P CA -0.075 63.075 63.100 0.083 0.000 0.768 152 P CB 0.492 32.231 31.700 0.065 0.000 0.838 153 N N 2.759 121.489 118.700 0.050 0.000 3.103 153 N HA 0.205 4.945 4.740 -0.000 0.000 0.305 153 N C -0.753 174.772 175.510 0.026 0.000 1.232 153 N CA -0.150 52.919 53.050 0.031 0.000 1.190 153 N CB -0.699 37.806 38.487 0.029 0.000 1.461 153 N HN 0.144 nan 8.380 nan 0.000 0.538 154 V N -1.808 118.119 119.914 0.022 0.000 3.159 154 V HA 0.718 4.838 4.120 -0.000 0.000 0.308 154 V C -0.196 175.907 176.094 0.014 0.000 1.190 154 V CA -0.839 61.469 62.300 0.013 0.000 1.037 154 V CB 1.850 33.670 31.823 -0.003 0.000 1.060 154 V HN 0.093 nan 8.190 nan 0.000 0.437 155 T N 1.673 116.232 114.554 0.008 0.000 2.848 155 T HA 0.753 5.103 4.350 -0.000 0.000 0.285 155 T C -0.731 173.970 174.700 0.002 0.000 0.995 155 T CA -0.399 61.713 62.100 0.020 0.000 0.970 155 T CB 1.563 70.446 68.868 0.024 0.000 0.976 155 T HN 0.812 nan 8.240 nan 0.000 0.441 156 V N 2.922 122.844 119.914 0.013 0.000 2.769 156 V HA 0.569 4.689 4.120 -0.000 0.000 0.312 156 V C 0.059 176.166 176.094 0.021 0.000 1.061 156 V CA -1.195 61.086 62.300 -0.031 0.000 0.931 156 V CB 2.134 33.865 31.823 -0.152 0.000 1.010 156 V HN 0.753 nan 8.190 nan 0.000 0.433 157 R N 2.582 123.083 120.500 0.003 0.000 2.202 157 R HA 0.727 5.067 4.340 -0.000 0.000 0.334 157 R C -0.445 175.883 176.300 0.046 0.000 1.036 157 R CA 0.008 56.134 56.100 0.043 0.000 0.878 157 R CB 0.841 31.159 30.300 0.030 0.000 1.067 157 R HN 0.932 nan 8.270 nan 0.000 0.457 158 A N 4.109 127.004 122.820 0.124 0.000 2.430 158 A HA 0.441 4.761 4.320 -0.000 0.000 0.300 158 A C -1.017 176.699 177.584 0.219 0.000 1.124 158 A CA -1.079 51.062 52.037 0.172 0.000 0.766 158 A CB 1.315 20.502 19.000 0.312 0.000 1.328 158 A HN 0.784 nan 8.150 nan 0.000 0.424 159 N N 0.320 119.151 118.700 0.218 0.000 2.518 159 N HA 0.410 5.150 4.740 -0.000 0.000 0.266 159 N C -0.921 174.750 175.510 0.269 0.000 1.196 159 N CA 0.594 53.768 53.050 0.207 0.000 0.947 159 N CB 0.714 39.306 38.487 0.175 0.000 1.098 159 N HN 0.513 nan 8.380 nan 0.000 0.450 160 I N 0.784 121.459 120.570 0.176 0.000 2.534 160 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 160 I C -0.453 175.694 176.117 0.050 0.000 1.077 160 I CA -0.971 60.345 61.300 0.027 0.000 1.051 160 I CB 1.968 39.930 38.000 -0.063 0.000 1.234 160 I HN 0.374 nan 8.210 nan 0.000 0.425 161 A N 5.072 127.869 122.820 -0.038 0.000 2.260 161 A HA 0.766 5.086 4.320 -0.000 0.000 0.312 161 A C 0.223 177.775 177.584 -0.052 0.000 1.321 161 A CA -0.433 51.625 52.037 0.034 0.000 0.928 161 A CB 0.537 19.598 19.000 0.101 0.000 1.158 161 A HN 0.795 nan 8.150 nan 0.000 0.542 162 A N 4.035 126.905 122.820 0.084 0.000 2.376 162 A HA 0.524 4.844 4.320 -0.000 0.000 0.298 162 A C 0.114 177.738 177.584 0.066 0.000 1.271 162 A CA -0.291 51.808 52.037 0.103 0.000 0.926 162 A CB -0.472 18.606 19.000 0.129 0.000 1.141 162 A HN 0.770 nan 8.150 nan 0.000 0.539 163 I N 3.580 124.162 120.570 0.019 0.000 2.505 163 I HA 0.043 4.213 4.170 -0.000 0.000 0.287 163 I C 1.573 177.755 176.117 0.107 0.000 1.104 163 I CA 0.343 61.684 61.300 0.069 0.000 1.387 163 I CB 0.937 38.947 38.000 0.018 0.000 1.404 163 I HN 0.845 nan 8.210 nan 0.000 0.528 164 T N 1.199 115.824 114.554 0.118 0.000 2.990 164 T HA 0.271 4.621 4.350 -0.000 0.000 0.249 164 T C 0.505 175.261 174.700 0.093 0.000 1.039 164 T CA -0.048 62.094 62.100 0.069 0.000 1.036 164 T CB 0.274 69.171 68.868 0.049 0.000 0.994 164 T HN 0.556 nan 8.240 nan 0.000 0.489 165 E N 1.076 121.365 120.200 0.149 0.000 2.321 165 E HA 0.571 4.921 4.350 -0.000 0.000 0.278 165 E C -1.470 175.256 176.600 0.210 0.000 0.902 165 E CA -0.781 55.711 56.400 0.154 0.000 0.758 165 E CB 2.392 32.156 29.700 0.108 0.000 1.213 165 E HN 0.397 nan 8.360 nan 0.000 0.426 166 S N 1.493 117.330 115.700 0.228 0.000 2.537 166 S HA 0.513 4.983 4.470 -0.000 0.000 0.270 166 S C -1.561 173.174 174.600 0.225 0.000 1.142 166 S CA -1.023 57.310 58.200 0.223 0.000 0.870 166 S CB 2.203 65.514 63.200 0.186 0.000 1.112 166 S HN 0.424 nan 8.310 nan 0.000 0.466 167 D N 0.947 121.468 120.400 0.200 0.000 2.481 167 D HA 0.375 5.015 4.640 -0.000 0.000 0.246 167 D C -0.339 176.088 176.300 0.212 0.000 1.109 167 D CA -0.381 53.729 54.000 0.183 0.000 0.845 167 D CB 0.816 41.701 40.800 0.142 0.000 1.160 167 D HN 0.738 nan 8.370 nan 0.000 0.534 168 K N 2.071 122.604 120.400 0.222 0.000 3.088 168 K HA -0.263 4.057 4.320 -0.000 0.000 0.273 168 K C 0.486 177.242 176.600 0.259 0.000 1.111 168 K CA 0.566 56.989 56.287 0.227 0.000 0.803 168 K CB -1.335 31.274 32.500 0.182 0.000 1.226 168 K HN 0.406 nan 8.250 nan 0.000 0.485 169 F N 0.388 120.368 119.950 0.049 0.000 2.222 169 F HA 0.207 4.734 4.527 -0.000 0.000 0.285 169 F C 0.679 176.410 175.800 -0.114 0.000 1.068 169 F CA 0.307 58.278 58.000 -0.048 0.000 1.265 169 F CB 0.281 39.134 39.000 -0.244 0.000 1.087 169 F HN -0.049 nan 8.300 nan 0.000 0.511 170 F N 2.332 122.242 119.950 -0.068 0.000 2.445 170 F HA 0.240 4.767 4.527 -0.000 0.000 0.359 170 F C 0.397 176.150 175.800 -0.080 0.000 1.101 170 F CA -0.304 57.446 58.000 -0.417 0.000 1.177 170 F CB 0.402 39.076 39.000 -0.543 0.000 1.110 170 F HN -0.180 nan 8.300 nan 0.000 0.522 171 I N 4.356 124.816 120.570 -0.184 0.000 2.359 171 I HA 0.106 4.276 4.170 -0.000 0.000 0.294 171 I C 0.149 175.980 176.117 -0.476 0.000 0.987 171 I CA -0.525 60.659 61.300 -0.194 0.000 1.225 171 I CB 0.824 38.704 38.000 -0.200 0.000 1.366 171 I HN 0.659 nan 8.210 nan 0.000 0.466 172 N N 5.244 123.357 118.700 -0.979 0.000 2.374 172 N HA -0.035 4.705 4.740 -0.000 0.000 0.269 172 N C 0.914 176.115 175.510 -0.514 0.000 1.310 172 N CA 1.125 53.500 53.050 -1.124 0.000 0.877 172 N CB 0.292 38.010 38.487 -1.281 0.000 1.096 172 N HN 0.980 nan 8.380 nan 0.000 0.484 173 G N 1.852 110.431 108.800 -0.368 0.000 2.143 173 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.249 173 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.249 173 G C 0.806 175.582 174.900 -0.206 0.000 0.981 173 G CA 0.544 45.506 45.100 -0.230 0.000 0.665 173 G HN 0.749 nan 8.290 nan 0.000 0.528 174 S N -0.418 115.090 115.700 -0.320 0.000 2.496 174 S HA 0.095 4.565 4.470 -0.000 0.000 0.224 174 S C 1.330 175.779 174.600 -0.251 0.000 0.996 174 S CA 1.194 59.217 58.200 -0.295 0.000 0.927 174 S CB -0.099 62.720 63.200 -0.635 0.000 0.774 174 S HN 1.507 nan 8.310 nan 0.000 0.524 175 N N 0.577 119.075 118.700 -0.336 0.000 2.878 175 N HA -0.119 4.621 4.740 -0.000 0.000 0.247 175 N C -0.479 174.703 175.510 -0.547 0.000 1.021 175 N CA 1.463 54.315 53.050 -0.329 0.000 0.873 175 N CB -1.799 36.581 38.487 -0.179 0.000 1.128 175 N HN 0.880 nan 8.380 nan 0.000 0.571 176 W N -0.445 120.556 121.300 -0.498 0.000 2.606 176 W HA 0.699 5.359 4.660 0.000 0.000 0.332 176 W C 0.039 176.395 176.519 -0.272 0.000 1.052 176 W CA -0.648 56.423 57.345 -0.457 0.000 1.223 176 W CB 0.620 29.886 29.460 -0.323 0.000 1.383 176 W HN -0.103 nan 8.180 nan 0.000 0.524 177 E N 1.820 122.060 120.200 0.066 0.000 2.538 177 E HA 0.365 4.715 4.350 -0.000 0.000 0.207 177 E C 0.597 177.345 176.600 0.246 0.000 1.002 177 E CA 0.008 56.371 56.400 -0.063 0.000 0.952 177 E CB 1.160 30.735 29.700 -0.209 0.000 1.031 177 E HN 0.664 nan 8.360 nan 0.000 0.476 178 G N -0.101 108.965 108.800 0.443 0.000 2.548 178 G HA2 0.584 4.544 3.960 -0.000 0.000 0.301 178 G HA3 0.584 4.544 3.960 -0.000 0.000 0.301 178 G C -1.744 173.263 174.900 0.179 0.000 1.349 178 G CA -0.741 44.553 45.100 0.324 0.000 0.792 178 G HN 0.077 nan 8.290 nan 0.000 0.481 179 I N -0.345 120.277 120.570 0.087 0.000 2.582 179 I HA 0.669 4.839 4.170 -0.000 0.000 0.292 179 I C -1.597 174.591 176.117 0.117 0.000 1.066 179 I CA -1.225 60.075 61.300 -0.001 0.000 1.053 179 I CB 2.083 40.124 38.000 0.068 0.000 1.241 179 I HN 0.468 nan 8.210 nan 0.000 0.421 180 L N 7.864 129.097 121.223 0.017 0.000 2.301 180 L HA 0.633 4.973 4.340 -0.000 0.000 0.278 180 L C 0.009 176.846 176.870 -0.055 0.000 1.022 180 L CA -0.056 54.772 54.840 -0.020 0.000 0.854 180 L CB 0.931 42.843 42.059 -0.245 0.000 1.226 180 L HN 0.634 nan 8.230 nan 0.000 0.429 181 G N 5.183 114.007 108.800 0.041 0.000 2.372 181 G HA2 0.368 4.327 3.960 -0.000 0.000 0.286 181 G HA3 0.368 4.327 3.960 -0.000 0.000 0.286 181 G C 0.457 175.348 174.900 -0.015 0.000 1.153 181 G CA -0.383 44.733 45.100 0.027 0.000 0.985 181 G HN 0.738 nan 8.290 nan 0.000 0.429 182 L N 1.986 123.155 121.223 -0.091 0.000 2.607 182 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 182 L C 1.900 178.750 176.870 -0.034 0.000 1.123 182 L CA -0.116 54.632 54.840 -0.154 0.000 0.890 182 L CB -0.081 41.678 42.059 -0.500 0.000 1.103 182 L HN 0.583 nan 8.230 nan 0.000 0.468 183 A N -0.896 121.886 122.820 -0.062 0.000 2.275 183 A HA 0.394 4.714 4.320 -0.000 0.000 0.282 183 A C -0.607 176.752 177.584 -0.375 0.000 1.275 183 A CA -0.202 51.631 52.037 -0.341 0.000 0.842 183 A CB -0.008 18.845 19.000 -0.245 0.000 1.280 183 A HN 0.088 nan 8.150 nan 0.000 0.508 184 Y N -1.553 118.642 120.300 -0.175 0.000 2.300 184 Y HA 0.389 4.939 4.550 -0.000 0.000 0.328 184 Y C 1.667 177.560 175.900 -0.012 0.000 1.270 184 Y CA 0.305 58.373 58.100 -0.054 0.000 1.352 184 Y CB 0.754 39.190 38.460 -0.041 0.000 1.286 184 Y HN 0.652 nan 8.280 nan 0.000 0.536 185 A N 0.734 123.675 122.820 0.202 0.000 2.024 185 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 185 A C 1.988 179.633 177.584 0.102 0.000 1.164 185 A CA 1.848 53.961 52.037 0.126 0.000 0.643 185 A CB -0.752 18.317 19.000 0.115 0.000 0.806 185 A HN 0.955 nan 8.150 nan 0.000 0.451 186 E N 0.166 120.439 120.200 0.123 0.000 2.209 186 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 186 E C 1.465 178.119 176.600 0.090 0.000 0.993 186 E CA 1.471 57.932 56.400 0.102 0.000 0.819 186 E CB -0.234 29.542 29.700 0.127 0.000 0.745 186 E HN 0.853 nan 8.360 nan 0.000 0.477 187 I N -2.672 117.926 120.570 0.046 0.000 3.941 187 I HA 0.408 4.578 4.170 -0.000 0.000 0.335 187 I C 0.447 176.559 176.117 -0.008 0.000 1.402 187 I CA -0.634 60.648 61.300 -0.029 0.000 1.112 187 I CB 0.518 38.356 38.000 -0.270 0.000 1.043 187 I HN -0.113 nan 8.210 nan 0.000 0.395 188 A N 1.908 124.747 122.820 0.033 0.000 2.407 188 A HA 0.562 4.882 4.320 -0.000 0.000 0.248 188 A C 0.093 177.700 177.584 0.038 0.000 1.082 188 A CA -0.286 51.785 52.037 0.056 0.000 0.785 188 A CB 0.395 19.443 19.000 0.079 0.000 1.020 188 A HN 0.339 nan 8.150 nan 0.000 0.489 189 R N 2.199 122.722 120.500 0.038 0.000 2.474 189 R HA 0.365 4.705 4.340 -0.000 0.000 0.295 189 R C -2.044 174.274 176.300 0.029 0.000 0.980 189 R CA -2.295 53.797 56.100 -0.013 0.000 0.934 189 R CB 1.194 31.422 30.300 -0.119 0.000 1.101 189 R HN 0.575 nan 8.270 nan 0.000 0.469 190 P HA -0.051 nan 4.420 nan 0.000 0.231 190 P C -0.687 176.615 177.300 0.002 0.000 1.168 190 P CA 0.825 63.919 63.100 -0.009 0.000 0.779 190 P CB 0.522 32.224 31.700 0.003 0.000 0.844 191 D N -2.114 118.298 120.400 0.021 0.000 2.713 191 D HA 0.051 4.691 4.640 -0.000 0.000 0.306 191 D C -0.164 176.158 176.300 0.038 0.000 1.299 191 D CA -0.644 53.371 54.000 0.025 0.000 0.823 191 D CB -0.373 40.440 40.800 0.022 0.000 1.353 191 D HN -0.320 nan 8.370 nan 0.000 0.447 192 D N -0.743 119.680 120.400 0.039 0.000 2.392 192 D HA -0.106 4.534 4.640 -0.000 0.000 0.228 192 D C 1.313 177.642 176.300 0.047 0.000 1.003 192 D CA 0.937 54.966 54.000 0.048 0.000 0.917 192 D CB -0.402 40.425 40.800 0.045 0.000 0.890 192 D HN 0.303 nan 8.370 nan 0.000 0.532 193 S N -0.717 115.008 115.700 0.041 0.000 2.527 193 S HA -0.011 4.459 4.470 -0.000 0.000 0.222 193 S C 0.785 175.414 174.600 0.049 0.000 0.985 193 S CA -0.554 57.670 58.200 0.039 0.000 0.921 193 S CB -0.428 62.791 63.200 0.032 0.000 0.772 193 S HN 0.224 nan 8.310 nan 0.000 0.529 194 L N 3.265 124.524 121.223 0.060 0.000 2.334 194 L HA 0.382 4.722 4.340 -0.000 0.000 0.286 194 L C 0.160 177.081 176.870 0.085 0.000 1.108 194 L CA -0.278 54.607 54.840 0.076 0.000 0.875 194 L CB 0.257 42.370 42.059 0.091 0.000 1.246 194 L HN 0.276 nan 8.230 nan 0.000 0.439 195 E N 6.364 126.609 120.200 0.075 0.000 2.493 195 E HA 0.058 4.408 4.350 -0.000 0.000 0.255 195 E C -2.129 174.529 176.600 0.096 0.000 0.999 195 E CA -1.326 55.117 56.400 0.072 0.000 0.934 195 E CB 0.560 30.287 29.700 0.044 0.000 0.940 195 E HN 0.422 nan 8.360 nan 0.000 0.473 196 P HA -0.044 nan 4.420 nan 0.000 0.272 196 P C -0.036 177.342 177.300 0.130 0.000 1.230 196 P CA -0.155 63.027 63.100 0.137 0.000 0.788 196 P CB 0.371 32.140 31.700 0.116 0.000 0.949 197 F N 1.831 121.797 119.950 0.027 0.000 2.091 197 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 197 F C 1.940 177.709 175.800 -0.052 0.000 1.103 197 F CA 1.557 59.522 58.000 -0.058 0.000 1.228 197 F CB -0.687 38.181 39.000 -0.220 0.000 0.984 197 F HN 0.209 nan 8.300 nan 0.000 0.477 198 F N 1.267 121.148 119.950 -0.115 0.000 2.269 198 F HA -0.143 4.384 4.527 -0.000 0.000 0.301 198 F C 1.920 177.604 175.800 -0.193 0.000 1.082 198 F CA 2.002 59.883 58.000 -0.199 0.000 1.360 198 F CB -0.616 38.353 39.000 -0.052 0.000 1.041 198 F HN 0.018 nan 8.300 nan 0.000 0.512 199 D N -1.193 119.208 120.400 0.002 0.000 2.144 199 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 199 D C 2.357 178.562 176.300 -0.159 0.000 0.978 199 D CA 1.460 55.449 54.000 -0.018 0.000 0.833 199 D CB -0.111 40.720 40.800 0.052 0.000 0.961 199 D HN 0.126 nan 8.370 nan 0.000 0.470 200 S N 0.214 115.770 115.700 -0.239 0.000 2.368 200 S HA -0.097 4.372 4.470 -0.000 0.000 0.224 200 S C 1.760 176.123 174.600 -0.395 0.000 1.029 200 S CA 0.285 58.322 58.200 -0.272 0.000 0.988 200 S CB -0.227 62.816 63.200 -0.261 0.000 0.838 200 S HN 0.176 nan 8.310 nan 0.000 0.462 201 L N 2.021 122.851 121.223 -0.656 0.000 2.012 201 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 201 L C 2.153 178.736 176.870 -0.478 0.000 1.073 201 L CA 1.717 56.150 54.840 -0.679 0.000 0.748 201 L CB -0.712 40.752 42.059 -0.991 0.000 0.891 201 L HN 0.138 nan 8.230 nan 0.000 0.431 202 V N -0.254 119.376 119.914 -0.473 0.000 2.515 202 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 202 V C 2.595 178.570 176.094 -0.199 0.000 1.058 202 V CA 1.980 64.105 62.300 -0.292 0.000 1.064 202 V CB -0.732 30.985 31.823 -0.177 0.000 0.675 202 V HN 0.530 nan 8.190 nan 0.000 0.461 203 K N -0.221 120.069 120.400 -0.184 0.000 2.167 203 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 203 K C 2.029 178.532 176.600 -0.162 0.000 1.052 203 K CA 1.139 57.342 56.287 -0.140 0.000 0.956 203 K CB 0.049 32.488 32.500 -0.102 0.000 0.735 203 K HN 0.503 nan 8.250 nan 0.000 0.451 204 Q N 0.090 119.778 119.800 -0.186 0.000 2.408 204 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 204 Q C 0.346 176.234 176.000 -0.186 0.000 0.919 204 Q CA 0.708 56.411 55.803 -0.166 0.000 0.932 204 Q CB 1.070 29.719 28.738 -0.148 0.000 1.058 204 Q HN 0.359 nan 8.270 nan 0.000 0.517 205 T N -4.124 110.296 114.554 -0.223 0.000 2.742 205 T HA 0.287 4.637 4.350 -0.000 0.000 0.282 205 T C -0.058 174.465 174.700 -0.296 0.000 1.025 205 T CA -0.750 61.229 62.100 -0.202 0.000 1.020 205 T CB 0.857 69.656 68.868 -0.116 0.000 1.317 205 T HN 0.014 nan 8.240 nan 0.000 0.538 206 H N -0.996 118.050 119.070 -0.040 0.000 2.529 206 H HA 0.474 5.030 4.556 -0.000 0.000 0.277 206 H C 0.272 175.595 175.328 -0.009 0.000 1.004 206 H CA -0.212 55.825 56.048 -0.018 0.000 1.167 206 H CB -0.057 29.704 29.762 -0.002 0.000 1.445 206 H HN 0.276 nan 8.280 nan 0.000 0.554 207 V N 3.329 123.261 119.914 0.030 0.000 2.557 207 V HA -0.006 4.114 4.120 -0.000 0.000 0.301 207 V C -1.789 174.326 176.094 0.036 0.000 1.026 207 V CA -1.299 61.016 62.300 0.025 0.000 1.137 207 V CB 0.382 32.166 31.823 -0.065 0.000 0.917 207 V HN 0.212 nan 8.190 nan 0.000 0.484 208 P HA -0.005 nan 4.420 nan 0.000 0.265 208 P C -0.004 177.402 177.300 0.177 0.000 1.187 208 P CA -0.041 63.135 63.100 0.126 0.000 0.766 208 P CB 0.244 32.030 31.700 0.144 0.000 0.820 209 N N 3.508 122.321 118.700 0.189 0.000 2.971 209 N HA 0.194 4.934 4.740 -0.000 0.000 0.294 209 N C -0.900 174.809 175.510 0.331 0.000 1.210 209 N CA 0.297 53.539 53.050 0.321 0.000 1.157 209 N CB -1.117 37.513 38.487 0.237 0.000 1.450 209 N HN 0.347 nan 8.380 nan 0.000 0.527 210 L N 1.669 123.131 121.223 0.397 0.000 2.700 210 L HA 0.542 4.882 4.340 -0.000 0.000 0.255 210 L C -1.913 175.077 176.870 0.201 0.000 0.933 210 L CA -0.916 54.014 54.840 0.151 0.000 0.920 210 L CB 0.904 43.001 42.059 0.062 0.000 1.472 210 L HN 0.150 nan 8.230 nan 0.000 0.426 211 F N 1.406 121.299 119.950 -0.095 0.000 2.613 211 F HA 0.912 5.439 4.527 -0.000 0.000 0.310 211 F C -0.978 174.758 175.800 -0.107 0.000 1.085 211 F CA -0.443 57.487 58.000 -0.117 0.000 0.945 211 F CB 1.757 40.611 39.000 -0.243 0.000 1.298 211 F HN 0.493 nan 8.300 nan 0.000 0.455 212 S N 2.324 118.038 115.700 0.024 0.000 2.548 212 S HA 0.867 5.337 4.470 -0.000 0.000 0.286 212 S C -1.504 173.150 174.600 0.091 0.000 1.098 212 S CA -0.835 57.289 58.200 -0.127 0.000 0.930 212 S CB 1.909 64.889 63.200 -0.367 0.000 1.070 212 S HN 0.860 nan 8.310 nan 0.000 0.480 213 L N 1.802 123.054 121.223 0.049 0.000 2.381 213 L HA 0.568 4.908 4.340 -0.000 0.000 0.274 213 L C -0.443 176.533 176.870 0.176 0.000 0.988 213 L CA -0.424 54.495 54.840 0.131 0.000 0.824 213 L CB 2.070 44.206 42.059 0.128 0.000 1.263 213 L HN 0.802 nan 8.230 nan 0.000 0.410 214 Q N 4.728 124.635 119.800 0.178 0.000 2.381 214 Q HA 0.512 4.852 4.340 -0.000 0.000 0.263 214 Q C -1.703 174.249 176.000 -0.081 0.000 1.030 214 Q CA -0.544 55.339 55.803 0.134 0.000 0.772 214 Q CB 1.284 30.080 28.738 0.096 0.000 1.232 214 Q HN 0.618 nan 8.270 nan 0.000 0.476 215 L N 3.592 124.701 121.223 -0.190 0.000 2.272 215 L HA 0.500 4.840 4.340 -0.000 0.000 0.289 215 L C -0.707 175.947 176.870 -0.360 0.000 1.032 215 L CA -0.911 53.604 54.840 -0.542 0.000 0.810 215 L CB 1.344 42.966 42.059 -0.729 0.000 1.205 215 L HN 0.688 nan 8.230 nan 0.000 0.422 216 c N 3.134 121.559 118.600 -0.292 0.000 2.239 216 c HA 0.515 5.085 4.570 -0.000 0.000 0.323 216 c C 1.075 175.183 174.090 0.030 0.000 1.205 216 c CA -0.924 55.354 56.329 -0.086 0.000 1.584 216 c CB 0.156 42.637 42.510 -0.049 0.000 2.201 216 c HN 0.923 nan 8.230 nan 0.000 0.475 217 G N 1.855 110.664 108.800 0.015 0.000 2.415 217 G HA2 0.457 4.417 3.960 -0.000 0.000 0.269 217 G HA3 0.457 4.417 3.960 -0.000 0.000 0.269 217 G C 0.777 175.608 174.900 -0.115 0.000 1.209 217 G CA 0.178 45.290 45.100 0.021 0.000 0.835 217 G HN 0.974 nan 8.290 nan 0.000 0.534 218 A N 1.006 123.675 122.820 -0.252 0.000 2.067 218 A HA 0.418 4.738 4.320 -0.000 0.000 0.217 218 A C 2.166 179.337 177.584 -0.690 0.000 1.156 218 A CA 1.541 53.233 52.037 -0.575 0.000 0.683 218 A CB -0.425 18.014 19.000 -0.935 0.000 0.808 218 A HN 2.279 nan 8.150 nan 0.000 0.455 219 G N -2.206 106.378 108.800 -0.360 0.000 2.199 219 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 219 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 219 G C 0.122 175.089 174.900 0.112 0.000 0.982 219 G CA 0.509 45.560 45.100 -0.081 0.000 0.632 219 G HN 1.393 nan 8.290 nan 0.000 0.529 220 F N -1.921 118.069 119.950 0.067 0.000 2.686 220 F HA 0.794 5.321 4.527 -0.000 0.000 0.311 220 F C -2.897 172.907 175.800 0.008 0.000 1.128 220 F CA -3.059 54.962 58.000 0.036 0.000 0.946 220 F CB 0.202 39.220 39.000 0.029 0.000 1.336 220 F HN -0.058 nan 8.300 nan 0.000 0.457 221 P HA 0.339 nan 4.420 nan 0.000 0.271 221 P C -1.091 176.296 177.300 0.146 0.000 1.216 221 P CA -0.022 63.131 63.100 0.089 0.000 0.776 221 P CB 0.706 32.439 31.700 0.054 0.000 0.881 222 L N 3.137 124.392 121.223 0.053 0.000 2.325 222 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 222 L C 0.788 177.680 176.870 0.038 0.000 1.004 222 L CA -0.961 53.918 54.840 0.065 0.000 0.823 222 L CB 1.329 43.391 42.059 0.005 0.000 1.236 222 L HN 0.422 nan 8.230 nan 0.000 0.415 223 N N 1.523 120.250 118.700 0.045 0.000 2.327 223 N HA -0.017 4.722 4.740 -0.000 0.000 0.257 223 N C 0.674 176.190 175.510 0.009 0.000 1.281 223 N CA -0.392 52.670 53.050 0.020 0.000 0.942 223 N CB 0.389 38.887 38.487 0.018 0.000 1.199 223 N HN 0.623 nan 8.380 nan 0.000 0.532 224 Q N -0.873 118.925 119.800 -0.003 0.000 2.152 224 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 224 Q C 1.286 177.286 176.000 0.000 0.000 0.985 224 Q CA 2.449 58.246 55.803 -0.010 0.000 0.863 224 Q CB -0.200 28.524 28.738 -0.022 0.000 0.904 224 Q HN 0.826 nan 8.270 nan 0.000 0.422 225 S N -1.229 114.474 115.700 0.005 0.000 2.458 225 S HA -0.004 4.466 4.470 -0.000 0.000 0.223 225 S C 1.456 176.069 174.600 0.021 0.000 1.019 225 S CA 0.460 58.666 58.200 0.009 0.000 0.937 225 S CB 0.028 63.231 63.200 0.005 0.000 0.788 225 S HN 0.393 nan 8.310 nan 0.000 0.511 226 E N 0.938 121.155 120.200 0.028 0.000 2.072 226 E HA -0.023 4.326 4.350 -0.000 0.000 0.190 226 E C 2.035 178.657 176.600 0.036 0.000 0.982 226 E CA 1.031 57.456 56.400 0.042 0.000 0.803 226 E CB -0.273 29.466 29.700 0.065 0.000 0.755 226 E HN 0.377 nan 8.360 nan 0.000 0.453 227 V N 1.201 121.132 119.914 0.028 0.000 2.913 227 V HA -0.137 3.983 4.120 -0.000 0.000 0.260 227 V C 1.682 177.802 176.094 0.044 0.000 1.098 227 V CA 1.169 63.481 62.300 0.021 0.000 1.121 227 V CB -0.150 31.681 31.823 0.012 0.000 0.714 227 V HN 0.229 nan 8.190 nan 0.000 0.487 228 L N -0.339 120.916 121.223 0.054 0.000 2.375 228 L HA 0.230 4.570 4.340 -0.000 0.000 0.215 228 L C 2.322 179.225 176.870 0.054 0.000 1.108 228 L CA 0.985 55.872 54.840 0.078 0.000 0.830 228 L CB -0.400 41.698 42.059 0.065 0.000 0.959 228 L HN 0.372 nan 8.230 nan 0.000 0.457 229 A N -1.437 121.405 122.820 0.036 0.000 2.303 229 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 229 A C 1.136 178.731 177.584 0.018 0.000 1.205 229 A CA 0.020 52.073 52.037 0.026 0.000 0.875 229 A CB 0.157 19.172 19.000 0.024 0.000 0.910 229 A HN 0.191 nan 8.150 nan 0.000 0.501 230 S N 0.100 115.810 115.700 0.017 0.000 2.562 230 S HA 0.457 4.927 4.470 -0.000 0.000 0.275 230 S C -0.178 174.416 174.600 -0.010 0.000 1.281 230 S CA -0.362 57.844 58.200 0.010 0.000 1.045 230 S CB 0.862 64.069 63.200 0.012 0.000 0.962 230 S HN 0.196 nan 8.310 nan 0.000 0.503 231 V N 5.143 125.051 119.914 -0.011 0.000 2.427 231 V HA 0.323 4.443 4.120 -0.000 0.000 0.268 231 V C 1.464 177.555 176.094 -0.005 0.000 1.046 231 V CA 0.399 62.685 62.300 -0.023 0.000 0.970 231 V CB 0.793 32.602 31.823 -0.024 0.000 1.001 231 V HN 1.102 nan 8.190 nan 0.000 0.476 232 G N 2.943 111.747 108.800 0.007 0.000 3.042 232 G HA2 0.550 4.510 3.960 -0.000 0.000 0.212 232 G HA3 0.550 4.510 3.960 -0.000 0.000 0.212 232 G C 0.566 175.509 174.900 0.071 0.000 1.166 232 G CA 0.583 45.759 45.100 0.126 0.000 0.767 232 G HN 1.267 nan 8.290 nan 0.000 0.546 233 G N -1.069 107.723 108.800 -0.014 0.000 2.320 233 G HA2 0.367 4.327 3.960 -0.000 0.000 0.274 233 G HA3 0.367 4.327 3.960 -0.000 0.000 0.274 233 G C -1.224 173.652 174.900 -0.039 0.000 1.324 233 G CA -0.138 44.925 45.100 -0.061 0.000 0.957 233 G HN 0.683 nan 8.290 nan 0.000 0.481 234 S N -0.371 115.315 115.700 -0.024 0.000 2.548 234 S HA 0.705 5.175 4.470 -0.000 0.000 0.276 234 S C -0.495 174.134 174.600 0.050 0.000 1.129 234 S CA -0.432 57.779 58.200 0.017 0.000 0.931 234 S CB 1.724 64.946 63.200 0.036 0.000 1.068 234 S HN 0.921 nan 8.310 nan 0.000 0.480 235 M N 4.538 124.166 119.600 0.047 0.000 2.043 235 M HA 0.492 4.972 4.480 -0.000 0.000 0.322 235 M C -1.801 174.544 176.300 0.074 0.000 0.962 235 M CA -0.692 54.644 55.300 0.060 0.000 0.927 235 M CB 0.259 32.860 32.600 0.002 0.000 1.466 235 M HN 0.448 nan 8.290 nan 0.000 0.412 236 I N 6.810 127.433 120.570 0.089 0.000 2.297 236 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 236 I C -0.175 175.940 176.117 -0.003 0.000 1.033 236 I CA -0.421 60.873 61.300 -0.011 0.000 1.253 236 I CB 0.499 38.448 38.000 -0.086 0.000 1.396 236 I HN 0.734 nan 8.210 nan 0.000 0.476 237 I N 5.367 125.949 120.570 0.021 0.000 2.325 237 I HA 0.392 4.561 4.170 -0.000 0.000 0.291 237 I C 1.148 177.306 176.117 0.069 0.000 1.019 237 I CA 0.010 61.399 61.300 0.149 0.000 1.302 237 I CB 1.188 39.297 38.000 0.181 0.000 1.401 237 I HN 0.862 nan 8.210 nan 0.000 0.485 238 G N 3.952 112.843 108.800 0.153 0.000 2.157 238 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.239 238 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.239 238 G C 0.199 175.091 174.900 -0.012 0.000 0.982 238 G CA -0.199 44.970 45.100 0.116 0.000 0.650 238 G HN 1.162 nan 8.290 nan 0.000 0.527 239 G N -1.256 107.396 108.800 -0.246 0.000 2.490 239 G HA2 0.623 4.583 3.960 -0.000 0.000 0.308 239 G HA3 0.623 4.583 3.960 -0.000 0.000 0.308 239 G C -1.599 173.157 174.900 -0.241 0.000 1.286 239 G CA -0.395 44.523 45.100 -0.303 0.000 0.825 239 G HN 0.787 nan 8.290 nan 0.000 0.479 240 I N 1.078 121.666 120.570 0.029 0.000 2.466 240 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 240 I C -1.388 175.024 176.117 0.492 0.000 1.026 240 I CA -0.642 60.837 61.300 0.298 0.000 1.078 240 I CB 2.265 40.486 38.000 0.368 0.000 1.249 240 I HN 0.351 nan 8.210 nan 0.000 0.429 241 D N 5.468 126.160 120.400 0.487 0.000 2.329 241 D HA 0.211 4.851 4.640 -0.000 0.000 0.232 241 D C 0.816 177.346 176.300 0.383 0.000 1.088 241 D CA -0.225 54.011 54.000 0.393 0.000 0.835 241 D CB 0.863 41.822 40.800 0.265 0.000 1.078 241 D HN 0.604 nan 8.370 nan 0.000 0.495 242 H N 1.278 120.448 119.070 0.167 0.000 2.561 242 H HA -0.079 4.477 4.556 -0.000 0.000 0.278 242 H C 1.857 177.023 175.328 -0.269 0.000 1.014 242 H CA 0.629 56.654 56.048 -0.038 0.000 1.211 242 H CB 0.564 30.289 29.762 -0.062 0.000 1.365 242 H HN 0.318 nan 8.280 nan 0.000 0.594 243 S N 0.621 116.304 115.700 -0.028 0.000 2.527 243 S HA 0.009 4.479 4.470 -0.000 0.000 0.222 243 S C 1.678 176.191 174.600 -0.146 0.000 0.985 243 S CA 0.105 58.247 58.200 -0.097 0.000 0.921 243 S CB -0.206 62.966 63.200 -0.047 0.000 0.772 243 S HN 0.349 nan 8.310 nan 0.000 0.529 244 L N 0.454 121.551 121.223 -0.210 0.000 2.591 244 L HA 0.306 4.646 4.340 -0.000 0.000 0.228 244 L C 0.422 177.181 176.870 -0.185 0.000 1.133 244 L CA -0.122 54.529 54.840 -0.314 0.000 0.880 244 L CB -0.493 41.131 42.059 -0.724 0.000 1.033 244 L HN 0.590 nan 8.230 nan 0.000 0.450 245 Y N -2.289 117.871 120.300 -0.233 0.000 2.625 245 Y HA 0.662 5.212 4.550 -0.000 0.000 0.338 245 Y C -0.415 175.471 175.900 -0.025 0.000 1.123 245 Y CA -1.571 56.483 58.100 -0.076 0.000 1.046 245 Y CB 0.951 39.430 38.460 0.031 0.000 1.299 245 Y HN -0.096 nan 8.280 nan 0.000 0.464 246 T N -0.710 113.913 114.554 0.115 0.000 2.908 246 T HA 0.797 5.147 4.350 -0.000 0.000 0.290 246 T C 0.345 175.139 174.700 0.157 0.000 1.034 246 T CA -0.227 61.881 62.100 0.014 0.000 1.010 246 T CB 1.073 69.957 68.868 0.026 0.000 1.068 246 T HN 2.334 nan 8.240 nan 0.000 0.481 247 G N 1.581 110.432 108.800 0.085 0.000 2.642 247 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.231 247 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.231 247 G C -0.259 174.766 174.900 0.208 0.000 1.338 247 G CA -0.325 44.855 45.100 0.135 0.000 0.883 247 G HN 1.239 nan 8.290 nan 0.000 0.570 248 S N -0.653 115.147 115.700 0.168 0.000 2.617 248 S HA 0.670 5.140 4.470 -0.000 0.000 0.283 248 S C 0.418 175.006 174.600 -0.020 0.000 1.189 248 S CA -0.579 57.659 58.200 0.064 0.000 1.036 248 S CB 1.474 64.625 63.200 -0.082 0.000 1.014 248 S HN 0.643 nan 8.310 nan 0.000 0.522 249 L N 1.964 123.050 121.223 -0.227 0.000 2.305 249 L HA 0.372 4.712 4.340 -0.000 0.000 0.281 249 L C -1.116 175.402 176.870 -0.588 0.000 1.085 249 L CA -0.234 54.342 54.840 -0.440 0.000 0.813 249 L CB 0.555 42.264 42.059 -0.582 0.000 1.157 249 L HN 0.647 nan 8.230 nan 0.000 0.436 250 W N 2.742 123.645 121.300 -0.663 0.000 2.529 250 W HA 0.446 5.106 4.660 -0.000 0.000 0.321 250 W C -0.712 175.227 176.519 -0.968 0.000 1.047 250 W CA -0.225 56.590 57.345 -0.884 0.000 1.216 250 W CB 1.162 29.735 29.460 -1.478 0.000 1.357 250 W HN 0.208 nan 8.180 nan 0.000 0.489 251 Y N 1.521 121.646 120.300 -0.292 0.000 2.387 251 Y HA 0.526 5.076 4.550 -0.000 0.000 0.336 251 Y C 0.565 176.637 175.900 0.288 0.000 1.067 251 Y CA -0.787 57.299 58.100 -0.024 0.000 1.114 251 Y CB 2.090 40.514 38.460 -0.059 0.000 1.208 251 Y HN 0.149 nan 8.280 nan 0.000 0.458 252 T N 4.691 119.569 114.554 0.540 0.000 2.829 252 T HA 0.508 4.858 4.350 -0.000 0.000 0.280 252 T C -2.890 171.989 174.700 0.298 0.000 0.999 252 T CA -2.675 59.708 62.100 0.471 0.000 0.983 252 T CB 1.023 70.123 68.868 0.388 0.000 0.968 252 T HN 0.241 nan 8.240 nan 0.000 0.446 253 P HA 0.266 nan 4.420 nan 0.000 0.268 253 P C -0.487 176.918 177.300 0.175 0.000 1.205 253 P CA -0.196 63.007 63.100 0.171 0.000 0.771 253 P CB 0.271 32.052 31.700 0.135 0.000 0.858 254 I N 3.621 124.296 120.570 0.175 0.000 2.363 254 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 254 I C 1.996 178.211 176.117 0.164 0.000 1.075 254 I CA -0.041 61.386 61.300 0.211 0.000 1.333 254 I CB 0.483 38.638 38.000 0.258 0.000 1.415 254 I HN 0.452 nan 8.210 nan 0.000 0.502 255 R N 5.737 126.345 120.500 0.181 0.000 2.091 255 R HA -0.038 4.302 4.340 -0.000 0.000 0.238 255 R C 0.769 177.136 176.300 0.112 0.000 1.136 255 R CA 1.360 57.548 56.100 0.147 0.000 0.959 255 R CB 0.264 30.672 30.300 0.179 0.000 0.856 255 R HN 0.639 nan 8.270 nan 0.000 0.437 256 R N 0.006 120.602 120.500 0.161 0.000 2.561 256 R HA 0.091 4.431 4.340 -0.000 0.000 0.266 256 R C -1.700 174.685 176.300 0.142 0.000 1.091 256 R CA -0.498 55.643 56.100 0.068 0.000 0.927 256 R CB 1.466 31.738 30.300 -0.047 0.000 1.240 256 R HN 0.060 nan 8.270 nan 0.000 0.449 257 E N 5.163 125.278 120.200 -0.143 0.000 1.861 257 E HA 0.099 4.449 4.350 -0.000 0.000 0.263 257 E C -0.260 176.235 176.600 -0.174 0.000 1.137 257 E CA -0.059 55.986 56.400 -0.592 0.000 0.944 257 E CB 0.280 29.344 29.700 -1.059 0.000 1.092 257 E HN 0.535 nan 8.360 nan 0.000 0.420 258 W N 2.010 123.249 121.300 -0.101 0.000 4.558 258 W HA 0.163 4.823 4.660 -0.000 0.000 0.167 258 W C -0.412 176.101 176.519 -0.010 0.000 3.435 258 W CA -0.259 57.078 57.345 -0.013 0.000 1.301 258 W CB -0.387 29.058 29.460 -0.024 0.000 2.030 258 W HN 0.083 nan 8.180 nan 0.000 0.464 259 Y N 0.648 120.733 120.300 -0.359 0.000 2.340 259 Y HA 0.362 4.912 4.550 -0.000 0.000 0.327 259 Y C -0.194 175.620 175.900 -0.144 0.000 1.321 259 Y CA -0.400 57.479 58.100 -0.368 0.000 1.433 259 Y CB 0.205 38.288 38.460 -0.629 0.000 1.373 259 Y HN -0.163 nan 8.280 nan 0.000 0.538 260 Y N 1.084 121.573 120.300 0.315 0.000 2.636 260 Y HA 0.122 4.672 4.550 -0.000 0.000 0.341 260 Y C 0.294 176.344 175.900 0.250 0.000 1.169 260 Y CA -0.326 57.984 58.100 0.349 0.000 1.498 260 Y CB -0.089 38.603 38.460 0.388 0.000 1.362 260 Y HN 0.406 nan 8.280 nan 0.000 0.494 261 E N 3.314 123.717 120.200 0.338 0.000 2.259 261 E HA 0.491 4.841 4.350 -0.000 0.000 0.281 261 E C -0.863 175.892 176.600 0.257 0.000 1.027 261 E CA -0.612 55.957 56.400 0.282 0.000 0.838 261 E CB 0.869 30.818 29.700 0.415 0.000 1.066 261 E HN 0.437 nan 8.360 nan 0.000 0.401 262 V N 1.581 121.612 119.914 0.195 0.000 3.158 262 V HA 0.642 4.762 4.120 -0.000 0.000 0.311 262 V C -0.496 175.669 176.094 0.118 0.000 1.181 262 V CA -1.016 61.378 62.300 0.156 0.000 1.054 262 V CB 1.671 33.575 31.823 0.136 0.000 1.085 262 V HN 0.631 nan 8.190 nan 0.000 0.446 263 I N 1.655 122.275 120.570 0.083 0.000 2.418 263 I HA 0.482 4.652 4.170 -0.000 0.000 0.287 263 I C -0.746 175.379 176.117 0.014 0.000 1.008 263 I CA -0.413 60.930 61.300 0.071 0.000 1.104 263 I CB 1.838 39.889 38.000 0.085 0.000 1.264 263 I HN 0.498 nan 8.210 nan 0.000 0.438 264 I N 6.662 127.248 120.570 0.027 0.000 2.342 264 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 264 I C 1.127 177.289 176.117 0.075 0.000 1.010 264 I CA -0.235 61.053 61.300 -0.020 0.000 1.308 264 I CB 1.595 39.569 38.000 -0.043 0.000 1.400 264 I HN 0.497 nan 8.210 nan 0.000 0.488 265 V N 2.831 122.761 119.914 0.026 0.000 3.605 265 V HA 0.403 4.523 4.120 -0.000 0.000 0.284 265 V C 0.458 176.588 176.094 0.060 0.000 1.386 265 V CA -0.000 62.341 62.300 0.069 0.000 1.053 265 V CB -0.120 31.712 31.823 0.015 0.000 0.857 265 V HN 0.883 nan 8.190 nan 0.000 0.436 266 R N -0.264 120.210 120.500 -0.043 0.000 2.644 266 R HA 0.652 4.992 4.340 -0.000 0.000 0.257 266 R C -2.530 173.596 176.300 -0.290 0.000 1.082 266 R CA -0.368 55.629 56.100 -0.171 0.000 0.927 266 R CB 2.517 32.504 30.300 -0.522 0.000 1.258 266 R HN 0.037 nan 8.270 nan 0.000 0.459 267 V N 2.833 122.519 119.914 -0.380 0.000 2.588 267 V HA 0.504 4.623 4.120 -0.000 0.000 0.304 267 V C -0.709 175.294 176.094 -0.152 0.000 1.042 267 V CA -0.708 61.384 62.300 -0.346 0.000 0.877 267 V CB 1.968 33.413 31.823 -0.629 0.000 0.996 267 V HN 0.785 nan 8.190 nan 0.000 0.425 268 E N 4.218 124.380 120.200 -0.064 0.000 2.266 268 E HA 0.599 4.949 4.350 -0.000 0.000 0.268 268 E C -1.518 175.077 176.600 -0.008 0.000 0.879 268 E CA -0.857 55.530 56.400 -0.022 0.000 0.762 268 E CB 2.734 32.455 29.700 0.034 0.000 1.199 268 E HN 0.368 nan 8.360 nan 0.000 0.422 269 I N 3.143 123.716 120.570 0.005 0.000 2.420 269 I HA 0.197 4.367 4.170 -0.000 0.000 0.282 269 I C -0.135 176.012 176.117 0.050 0.000 1.019 269 I CA -0.686 60.633 61.300 0.031 0.000 1.130 269 I CB 0.583 38.595 38.000 0.020 0.000 1.262 269 I HN 0.597 nan 8.210 nan 0.000 0.454 270 N N 5.094 123.840 118.700 0.076 0.000 2.725 270 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 270 N C 1.217 176.757 175.510 0.049 0.000 1.031 270 N CA 1.353 54.448 53.050 0.075 0.000 0.720 270 N CB -0.752 37.783 38.487 0.081 0.000 0.930 270 N HN 1.107 nan 8.380 nan 0.000 0.543 271 G N -1.115 107.710 108.800 0.041 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 -0.039 174.865 174.900 0.007 0.000 0.985 271 G CA 0.709 45.825 45.100 0.028 0.000 0.625 271 G HN 0.707 nan 8.290 nan 0.000 0.536 272 Q N 1.011 120.814 119.800 0.005 0.000 2.294 272 Q HA 0.432 4.772 4.340 -0.000 0.000 0.257 272 Q C -0.478 175.508 176.000 -0.023 0.000 0.955 272 Q CA -0.639 55.159 55.803 -0.009 0.000 0.936 272 Q CB 0.594 29.330 28.738 -0.004 0.000 1.188 272 Q HN 0.233 nan 8.270 nan 0.000 0.420 273 D N 3.708 124.084 120.400 -0.041 0.000 2.450 273 D HA -0.089 4.551 4.640 -0.000 0.000 0.247 273 D C 0.672 176.962 176.300 -0.018 0.000 1.162 273 D CA 0.009 53.977 54.000 -0.053 0.000 0.879 273 D CB 0.875 41.631 40.800 -0.073 0.000 1.163 273 D HN 0.606 nan 8.370 nan 0.000 0.472 274 L N 4.243 125.469 121.223 0.005 0.000 2.362 274 L HA -0.018 4.322 4.340 -0.000 0.000 0.219 274 L C 1.523 178.429 176.870 0.060 0.000 1.134 274 L CA 1.136 56.002 54.840 0.043 0.000 0.807 274 L CB -0.784 41.328 42.059 0.088 0.000 0.927 274 L HN 0.771 nan 8.230 nan 0.000 0.447 275 K N -0.557 119.876 120.400 0.056 0.000 3.069 275 K HA -0.241 4.079 4.320 -0.000 0.000 0.267 275 K C -0.126 176.472 176.600 -0.004 0.000 1.082 275 K CA 0.565 56.863 56.287 0.018 0.000 0.782 275 K CB -0.976 31.517 32.500 -0.012 0.000 1.230 275 K HN 0.363 nan 8.250 nan 0.000 0.488 276 M N 0.472 120.076 119.600 0.006 0.000 2.444 276 M HA 0.137 4.617 4.480 -0.000 0.000 0.319 276 M C 0.318 176.441 176.300 -0.295 0.000 1.183 276 M CA -0.709 54.496 55.300 -0.158 0.000 1.032 276 M CB 0.800 33.266 32.600 -0.225 0.000 1.569 276 M HN 0.045 nan 8.290 nan 0.000 0.468 277 D N 1.360 121.600 120.400 -0.267 0.000 2.487 277 D HA -0.041 4.599 4.640 -0.000 0.000 0.243 277 D C 1.080 177.130 176.300 -0.418 0.000 1.154 277 D CA -0.108 53.747 54.000 -0.241 0.000 0.876 277 D CB 0.922 41.616 40.800 -0.175 0.000 1.161 277 D HN 0.856 nan 8.370 nan 0.000 0.478 278 c N 3.621 122.037 118.600 -0.307 0.000 2.413 278 c HA -0.020 4.550 4.570 -0.000 0.000 0.292 278 c C 2.131 176.103 174.090 -0.198 0.000 1.435 278 c CA 0.064 56.214 56.329 -0.299 0.000 1.791 278 c CB -0.843 41.670 42.510 0.005 0.000 1.784 278 c HN 0.691 nan 8.230 nan 0.000 0.548 279 K N 0.739 121.051 120.400 -0.146 0.000 2.288 279 K HA -0.065 4.255 4.320 -0.000 0.000 0.201 279 K C 2.015 178.588 176.600 -0.045 0.000 1.048 279 K CA 0.977 57.250 56.287 -0.023 0.000 0.956 279 K CB -0.113 32.398 32.500 0.019 0.000 0.746 279 K HN 0.458 nan 8.250 nan 0.000 0.461 280 E N -0.095 119.979 120.200 -0.210 0.000 2.204 280 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 280 E C 1.566 178.160 176.600 -0.010 0.000 0.989 280 E CA 1.142 57.448 56.400 -0.157 0.000 0.824 280 E CB -0.159 29.384 29.700 -0.261 0.000 0.756 280 E HN 0.550 nan 8.360 nan 0.000 0.477 281 Y N 0.540 120.866 120.300 0.042 0.000 2.439 281 Y HA 0.007 4.557 4.550 -0.000 0.000 0.292 281 Y C 1.406 177.329 175.900 0.038 0.000 1.130 281 Y CA 0.234 58.352 58.100 0.030 0.000 1.254 281 Y CB 0.231 38.694 38.460 0.004 0.000 1.000 281 Y HN -0.000 nan 8.280 nan 0.000 0.554 282 N N -0.861 117.958 118.700 0.198 0.000 2.282 282 N HA -0.014 4.726 4.740 -0.000 0.000 0.240 282 N C -1.114 174.480 175.510 0.140 0.000 1.182 282 N CA -0.056 53.089 53.050 0.158 0.000 0.874 282 N CB 0.300 38.892 38.487 0.175 0.000 1.126 282 N HN 0.202 nan 8.380 nan 0.000 0.516 283 Y N 3.025 123.283 120.300 -0.070 0.000 2.404 283 Y HA 0.164 4.714 4.550 -0.000 0.000 0.344 283 Y C 0.589 176.357 175.900 -0.218 0.000 0.970 283 Y CA -1.170 56.760 58.100 -0.284 0.000 1.180 283 Y CB 0.500 38.760 38.460 -0.334 0.000 1.138 283 Y HN -0.005 nan 8.280 nan 0.000 0.510 284 D N 3.892 123.897 120.400 -0.659 0.000 2.369 284 D HA 0.108 4.748 4.640 -0.000 0.000 0.211 284 D C -0.564 175.776 176.300 0.066 0.000 1.077 284 D CA 0.051 53.806 54.000 -0.409 0.000 0.842 284 D CB 0.078 40.681 40.800 -0.329 0.000 0.947 284 D HN 0.625 nan 8.370 nan 0.000 0.509 285 K N -2.273 118.131 120.400 0.005 0.000 2.685 285 K HA 0.504 4.824 4.320 -0.000 0.000 0.290 285 K C -1.711 174.888 176.600 -0.001 0.000 1.018 285 K CA -0.813 55.526 56.287 0.086 0.000 0.860 285 K CB 0.848 33.408 32.500 0.099 0.000 1.498 285 K HN -0.185 nan 8.250 nan 0.000 0.390 286 S N 1.190 116.912 115.700 0.037 0.000 2.561 286 S HA 0.689 5.159 4.470 -0.000 0.000 0.303 286 S C -0.513 174.095 174.600 0.013 0.000 1.110 286 S CA -0.832 57.376 58.200 0.012 0.000 1.034 286 S CB 0.527 63.755 63.200 0.047 0.000 1.010 286 S HN 0.572 nan 8.310 nan 0.000 0.482 287 I N -0.730 119.827 120.570 -0.021 0.000 3.042 287 I HA 0.789 4.959 4.170 -0.000 0.000 0.310 287 I C -1.270 174.907 176.117 0.100 0.000 1.117 287 I CA -1.309 60.013 61.300 0.035 0.000 1.003 287 I CB 1.840 39.788 38.000 -0.087 0.000 1.228 287 I HN 0.246 nan 8.210 nan 0.000 0.443 288 V N 2.473 122.511 119.914 0.207 0.000 2.350 288 V HA 0.391 4.511 4.120 -0.000 0.000 0.276 288 V C -0.967 175.280 176.094 0.256 0.000 1.028 288 V CA 0.079 62.518 62.300 0.231 0.000 0.860 288 V CB 0.908 32.882 31.823 0.251 0.000 0.990 288 V HN 0.750 nan 8.190 nan 0.000 0.453 289 D N 3.030 123.530 120.400 0.167 0.000 2.421 289 D HA 0.221 4.861 4.640 -0.000 0.000 0.254 289 D C 0.987 177.340 176.300 0.088 0.000 1.238 289 D CA -0.195 53.879 54.000 0.123 0.000 0.919 289 D CB 1.868 42.707 40.800 0.065 0.000 1.152 289 D HN 0.469 nan 8.370 nan 0.000 0.552 290 S N 1.340 117.082 115.700 0.070 0.000 2.607 290 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 290 S C 1.705 176.316 174.600 0.019 0.000 0.969 290 S CA 0.348 58.576 58.200 0.046 0.000 0.927 290 S CB 0.174 63.376 63.200 0.002 0.000 0.772 290 S HN 0.393 nan 8.310 nan 0.000 0.533 291 G N 0.097 108.894 108.800 -0.006 0.000 3.042 291 G HA2 0.294 4.254 3.960 -0.000 0.000 0.212 291 G HA3 0.294 4.254 3.960 -0.000 0.000 0.212 291 G C 0.200 175.081 174.900 -0.032 0.000 1.166 291 G CA 0.324 45.395 45.100 -0.050 0.000 0.767 291 G HN 0.518 nan 8.290 nan 0.000 0.546 292 T N -1.781 112.774 114.554 0.003 0.000 2.903 292 T HA 0.438 4.788 4.350 -0.000 0.000 0.299 292 T C 1.462 176.183 174.700 0.035 0.000 1.093 292 T CA -0.135 61.969 62.100 0.008 0.000 1.002 292 T CB 1.637 70.498 68.868 -0.012 0.000 1.127 292 T HN -0.087 nan 8.240 nan 0.000 0.488 293 T N 3.062 117.638 114.554 0.035 0.000 2.701 293 T HA 0.028 4.378 4.350 -0.000 0.000 0.263 293 T C 0.954 175.678 174.700 0.041 0.000 1.040 293 T CA 0.994 63.123 62.100 0.049 0.000 1.147 293 T CB -0.242 68.650 68.868 0.040 0.000 0.865 293 T HN 0.524 nan 8.240 nan 0.000 0.426 294 N N 1.204 119.911 118.700 0.011 0.000 2.434 294 N HA 0.371 5.111 4.740 -0.000 0.000 0.266 294 N C -0.683 174.823 175.510 -0.006 0.000 1.223 294 N CA -0.725 52.319 53.050 -0.010 0.000 0.972 294 N CB 0.289 38.746 38.487 -0.049 0.000 1.207 294 N HN 0.107 nan 8.380 nan 0.000 0.525 295 L N 0.922 122.132 121.223 -0.021 0.000 2.281 295 L HA 0.319 4.659 4.340 -0.000 0.000 0.285 295 L C -0.307 176.545 176.870 -0.030 0.000 1.074 295 L CA 0.018 54.851 54.840 -0.011 0.000 0.817 295 L CB -0.044 42.005 42.059 -0.016 0.000 1.168 295 L HN 0.364 nan 8.230 nan 0.000 0.434 296 R N 6.112 126.597 120.500 -0.026 0.000 2.445 296 R HA 0.711 5.051 4.340 -0.000 0.000 0.308 296 R C -1.288 175.006 176.300 -0.010 0.000 0.961 296 R CA -0.774 55.300 56.100 -0.043 0.000 0.862 296 R CB 1.510 31.768 30.300 -0.071 0.000 1.144 296 R HN 0.611 nan 8.270 nan 0.000 0.447 297 L N 3.392 124.633 121.223 0.030 0.000 2.362 297 L HA 0.515 4.855 4.340 -0.000 0.000 0.271 297 L C -2.348 174.574 176.870 0.086 0.000 1.002 297 L CA -2.784 52.112 54.840 0.093 0.000 0.818 297 L CB 2.223 44.403 42.059 0.201 0.000 1.298 297 L HN 0.261 nan 8.230 nan 0.000 0.420 298 P HA -0.041 nan 4.420 nan 0.000 0.265 298 P C 0.351 177.733 177.300 0.138 0.000 1.187 298 P CA 0.052 63.197 63.100 0.076 0.000 0.766 298 P CB 0.642 32.411 31.700 0.115 0.000 0.820 299 K N 4.108 124.573 120.400 0.108 0.000 2.066 299 K HA -0.317 4.003 4.320 -0.000 0.000 0.221 299 K C 1.757 178.469 176.600 0.187 0.000 1.056 299 K CA 2.265 58.640 56.287 0.147 0.000 0.950 299 K CB -0.195 32.366 32.500 0.102 0.000 0.726 299 K HN 0.279 nan 8.250 nan 0.000 0.456 300 K N 0.012 120.495 120.400 0.138 0.000 2.147 300 K HA -0.099 4.220 4.320 -0.000 0.000 0.205 300 K C 1.861 178.527 176.600 0.110 0.000 1.049 300 K CA 1.333 57.679 56.287 0.099 0.000 0.936 300 K CB 0.160 32.690 32.500 0.050 0.000 0.722 300 K HN 0.077 nan 8.250 nan 0.000 0.446 301 V N 0.829 120.835 119.914 0.153 0.000 2.488 301 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 301 V C 1.921 178.112 176.094 0.162 0.000 1.046 301 V CA 1.404 63.810 62.300 0.177 0.000 1.053 301 V CB -0.547 31.425 31.823 0.248 0.000 0.679 301 V HN 0.308 nan 8.190 nan 0.000 0.458 302 F N 1.673 121.660 119.950 0.061 0.000 2.134 302 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 302 F C 2.337 178.168 175.800 0.053 0.000 1.097 302 F CA 2.017 60.052 58.000 0.058 0.000 1.264 302 F CB -0.204 38.830 39.000 0.058 0.000 1.001 302 F HN 0.225 nan 8.300 nan 0.000 0.479 303 E N 0.204 120.417 120.200 0.021 0.000 2.110 303 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 303 E C 2.341 178.853 176.600 -0.147 0.000 0.988 303 E CA 1.024 57.365 56.400 -0.098 0.000 0.804 303 E CB -0.428 29.293 29.700 0.036 0.000 0.745 303 E HN 0.502 nan 8.360 nan 0.000 0.458 304 A N 1.385 124.162 122.820 -0.071 0.000 1.929 304 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 304 A C 2.352 179.876 177.584 -0.100 0.000 1.176 304 A CA 1.293 53.291 52.037 -0.065 0.000 0.628 304 A CB -0.382 18.615 19.000 -0.005 0.000 0.816 304 A HN 0.268 nan 8.150 nan 0.000 0.444 305 A N -0.504 122.248 122.820 -0.113 0.000 1.898 305 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 305 A C 2.151 179.620 177.584 -0.192 0.000 1.181 305 A CA 1.639 53.605 52.037 -0.117 0.000 0.620 305 A CB -0.771 18.183 19.000 -0.078 0.000 0.819 305 A HN 0.349 nan 8.150 nan 0.000 0.442 306 V N 0.204 119.906 119.914 -0.354 0.000 2.515 306 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 306 V C 2.361 178.183 176.094 -0.455 0.000 1.058 306 V CA 2.187 64.220 62.300 -0.446 0.000 1.064 306 V CB -0.633 30.805 31.823 -0.641 0.000 0.675 306 V HN 0.533 nan 8.190 nan 0.000 0.461 307 K N -0.070 120.135 120.400 -0.326 0.000 2.097 307 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 307 K C 2.490 178.965 176.600 -0.209 0.000 1.050 307 K CA 1.586 57.714 56.287 -0.265 0.000 0.938 307 K CB -0.310 32.086 32.500 -0.173 0.000 0.718 307 K HN 0.398 nan 8.250 nan 0.000 0.442 308 S N 0.986 116.593 115.700 -0.155 0.000 2.387 308 S HA -0.024 4.446 4.470 -0.000 0.000 0.226 308 S C 1.905 176.463 174.600 -0.069 0.000 1.026 308 S CA 0.650 58.795 58.200 -0.091 0.000 0.972 308 S CB -0.105 63.061 63.200 -0.055 0.000 0.814 308 S HN 0.179 nan 8.310 nan 0.000 0.477 309 I N 0.956 121.476 120.570 -0.083 0.000 2.394 309 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 309 I C 2.478 178.587 176.117 -0.012 0.000 1.136 309 I CA 1.012 62.335 61.300 0.038 0.000 1.425 309 I CB -0.200 37.893 38.000 0.155 0.000 1.079 309 I HN 0.249 nan 8.210 nan 0.000 0.425 310 K N 0.924 121.135 120.400 -0.316 0.000 2.103 310 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 310 K C 2.276 178.818 176.600 -0.096 0.000 1.052 310 K CA 1.339 57.427 56.287 -0.332 0.000 0.945 310 K CB -0.165 31.976 32.500 -0.597 0.000 0.722 310 K HN 0.271 nan 8.250 nan 0.000 0.443 311 A N 1.304 124.062 122.820 -0.103 0.000 1.969 311 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 311 A C 2.284 179.858 177.584 -0.017 0.000 1.169 311 A CA 1.661 53.665 52.037 -0.055 0.000 0.635 311 A CB -0.471 18.493 19.000 -0.059 0.000 0.810 311 A HN 0.315 nan 8.150 nan 0.000 0.445 312 A N 0.075 122.900 122.820 0.008 0.000 1.968 312 A HA 0.031 4.350 4.320 -0.000 0.000 0.217 312 A C 2.173 179.768 177.584 0.019 0.000 1.169 312 A CA 1.806 53.862 52.037 0.032 0.000 0.638 312 A CB -0.548 18.498 19.000 0.077 0.000 0.812 312 A HN 0.960 nan 8.150 nan 0.000 0.446 313 S N -0.155 115.562 115.700 0.028 0.000 2.572 313 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 313 S C 1.448 176.052 174.600 0.007 0.000 0.963 313 S CA 0.662 58.834 58.200 -0.047 0.000 0.939 313 S CB -0.466 62.667 63.200 -0.112 0.000 0.804 313 S HN 0.778 nan 8.310 nan 0.000 0.480 314 S N 2.099 117.804 115.700 0.008 0.000 2.488 314 S HA -0.179 4.291 4.470 -0.000 0.000 0.246 314 S C 1.809 176.383 174.600 -0.043 0.000 0.992 314 S CA 1.446 59.642 58.200 -0.007 0.000 0.963 314 S CB -1.567 61.622 63.200 -0.019 0.000 0.754 314 S HN 0.789 nan 8.310 nan 0.000 0.519 315 T N -1.582 112.938 114.554 -0.056 0.000 3.113 315 T HA 0.182 4.532 4.350 -0.000 0.000 0.263 315 T C 0.328 174.967 174.700 -0.102 0.000 1.143 315 T CA 0.291 62.351 62.100 -0.067 0.000 1.090 315 T CB -0.317 68.517 68.868 -0.057 0.000 0.922 315 T HN 0.587 nan 8.240 nan 0.000 0.521 316 E N 0.514 120.620 120.200 -0.157 0.000 2.275 316 E HA 0.398 4.748 4.350 -0.000 0.000 0.270 316 E C -1.053 175.210 176.600 -0.562 0.000 0.882 316 E CA -0.977 55.221 56.400 -0.337 0.000 0.758 316 E CB 1.363 30.872 29.700 -0.318 0.000 1.195 316 E HN -0.019 nan 8.360 nan 0.000 0.419 317 K N 2.690 122.767 120.400 -0.539 0.000 2.185 317 K HA 0.462 4.782 4.320 -0.000 0.000 0.269 317 K C -0.863 175.386 176.600 -0.585 0.000 0.987 317 K CA -0.333 55.723 56.287 -0.384 0.000 0.865 317 K CB 0.642 33.052 32.500 -0.150 0.000 1.090 317 K HN 0.348 nan 8.250 nan 0.000 0.450 318 F N 3.199 123.231 119.950 0.137 0.000 2.508 318 F HA 0.352 4.879 4.527 -0.000 0.000 0.325 318 F C -1.535 174.353 175.800 0.147 0.000 1.090 318 F CA -2.214 55.786 58.000 -0.000 0.000 0.945 318 F CB 1.186 40.005 39.000 -0.302 0.000 1.156 318 F HN 0.351 nan 8.300 nan 0.000 0.463 319 P HA -0.003 nan 4.420 nan 0.000 0.267 319 P C -0.002 177.493 177.300 0.325 0.000 1.200 319 P CA 0.009 63.239 63.100 0.217 0.000 0.772 319 P CB 1.044 32.823 31.700 0.131 0.000 0.855 320 D N 2.218 122.798 120.400 0.299 0.000 2.221 320 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 320 D C 2.107 178.580 176.300 0.289 0.000 0.982 320 D CA 1.775 55.981 54.000 0.343 0.000 0.857 320 D CB -0.652 40.283 40.800 0.226 0.000 0.934 320 D HN 0.635 nan 8.370 nan 0.000 0.475 321 G N 0.306 109.233 108.800 0.212 0.000 2.462 321 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 321 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 321 G C 1.396 176.397 174.900 0.169 0.000 1.121 321 G CA 0.260 45.461 45.100 0.169 0.000 0.758 321 G HN 0.267 nan 8.290 nan 0.000 0.559 322 F N 0.303 120.249 119.950 -0.007 0.000 2.113 322 F HA 0.048 4.575 4.527 -0.000 0.000 0.297 322 F C 2.151 177.850 175.800 -0.168 0.000 1.103 322 F CA 0.915 58.813 58.000 -0.169 0.000 1.248 322 F CB -0.345 38.407 39.000 -0.412 0.000 0.999 322 F HN 0.208 nan 8.300 nan 0.000 0.475 323 W N 0.572 121.797 121.300 -0.124 0.000 2.611 323 W HA 0.025 4.685 4.660 -0.000 0.000 0.251 323 W C 1.625 178.185 176.519 0.068 0.000 1.265 323 W CA 0.297 57.456 57.345 -0.309 0.000 1.295 323 W CB -0.385 28.984 29.460 -0.152 0.000 1.129 323 W HN 0.009 nan 8.180 nan 0.000 0.630 324 L N 0.302 121.685 121.223 0.267 0.000 2.592 324 L HA 0.273 4.613 4.340 -0.000 0.000 0.227 324 L C 1.937 178.917 176.870 0.184 0.000 1.127 324 L CA 0.585 55.580 54.840 0.258 0.000 0.884 324 L CB -0.816 41.356 42.059 0.189 0.000 1.065 324 L HN 0.227 nan 8.230 nan 0.000 0.457 325 G N 0.533 109.421 108.800 0.147 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 0.743 175.684 174.900 0.068 0.000 0.986 325 G CA 0.777 45.934 45.100 0.094 0.000 0.683 325 G HN 0.535 nan 8.290 nan 0.000 0.527 326 E N -0.518 119.728 120.200 0.077 0.000 2.364 326 E HA 0.090 4.440 4.350 -0.000 0.000 0.196 326 E C 1.264 177.911 176.600 0.078 0.000 0.990 326 E CA 0.845 57.289 56.400 0.073 0.000 0.886 326 E CB 0.164 29.910 29.700 0.076 0.000 0.866 326 E HN 0.850 nan 8.360 nan 0.000 0.493 327 Q N 1.233 121.092 119.800 0.100 0.000 2.375 327 Q HA 0.434 4.774 4.340 -0.000 0.000 0.271 327 Q C -0.643 175.451 176.000 0.157 0.000 1.074 327 Q CA -1.203 54.664 55.803 0.107 0.000 0.808 327 Q CB 1.541 30.338 28.738 0.097 0.000 1.327 327 Q HN -0.041 nan 8.270 nan 0.000 0.441 328 L N 0.191 121.477 121.223 0.106 0.000 2.439 328 L HA 0.710 5.050 4.340 -0.000 0.000 0.261 328 L C -0.612 176.265 176.870 0.013 0.000 1.153 328 L CA -0.540 54.363 54.840 0.106 0.000 0.808 328 L CB 0.697 42.783 42.059 0.046 0.000 1.126 328 L HN 0.472 nan 8.230 nan 0.000 0.460 329 V N 0.331 120.198 119.914 -0.077 0.000 2.588 329 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 329 V C -0.409 175.431 176.094 -0.424 0.000 1.042 329 V CA -0.316 61.740 62.300 -0.406 0.000 0.877 329 V CB 1.583 32.890 31.823 -0.860 0.000 0.996 329 V HN 1.067 nan 8.190 nan 0.000 0.425 330 c N 4.124 122.419 118.600 -0.509 0.000 2.561 330 c HA 0.723 5.293 4.570 -0.000 0.000 0.319 330 c C -0.754 173.064 174.090 -0.453 0.000 1.198 330 c CA -0.877 55.261 56.329 -0.318 0.000 1.665 330 c CB 1.601 44.019 42.510 -0.153 0.000 2.258 330 c HN 0.867 nan 8.230 nan 0.000 0.493 331 W N 1.073 122.394 121.300 0.036 0.000 2.950 331 W HA 0.406 5.066 4.660 0.000 0.000 0.340 331 W C -0.170 176.358 176.519 0.015 0.000 1.139 331 W CA -0.456 56.902 57.345 0.022 0.000 1.188 331 W CB 1.207 30.675 29.460 0.014 0.000 1.426 331 W HN 0.731 nan 8.180 nan 0.000 0.531 332 Q N 1.722 121.667 119.800 0.241 0.000 2.333 332 Q HA 0.258 4.598 4.340 -0.000 0.000 0.299 332 Q C 0.425 176.508 176.000 0.140 0.000 1.067 332 Q CA 0.212 56.098 55.803 0.139 0.000 0.943 332 Q CB 0.854 29.655 28.738 0.105 0.000 1.233 332 Q HN 0.467 nan 8.270 nan 0.000 0.401 333 A N 3.262 126.139 122.820 0.095 0.000 2.583 333 A HA 0.251 4.571 4.320 -0.000 0.000 0.249 333 A C 1.276 178.910 177.584 0.083 0.000 1.035 333 A CA 0.890 52.976 52.037 0.083 0.000 0.777 333 A CB -1.039 17.989 19.000 0.046 0.000 0.942 333 A HN 1.466 nan 8.150 nan 0.000 0.516 334 G N 1.760 110.622 108.800 0.103 0.000 2.205 334 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.261 334 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.261 334 G C 0.913 175.857 174.900 0.073 0.000 0.980 334 G CA 1.302 46.460 45.100 0.097 0.000 0.632 334 G HN 2.187 nan 8.290 nan 0.000 0.533 335 T N -1.274 113.310 114.554 0.051 0.000 3.105 335 T HA 0.402 4.752 4.350 -0.000 0.000 0.253 335 T C 0.920 175.465 174.700 -0.258 0.000 1.047 335 T CA 0.916 62.999 62.100 -0.029 0.000 0.944 335 T CB 0.186 69.073 68.868 0.031 0.000 1.016 335 T HN 0.397 nan 8.240 nan 0.000 0.544 336 T N 5.979 120.311 114.554 -0.369 0.000 2.800 336 T HA 0.115 4.465 4.350 -0.000 0.000 0.283 336 T C -2.078 171.953 174.700 -1.115 0.000 0.999 336 T CA -0.417 61.046 62.100 -1.061 0.000 1.176 336 T CB 0.550 68.683 68.868 -1.225 0.000 0.973 336 T HN 0.279 nan 8.240 nan 0.000 0.519 337 P HA 0.127 nan 4.420 nan 0.000 0.220 337 P C 0.285 177.410 177.300 -0.292 0.000 1.806 337 P CA -0.412 62.357 63.100 -0.553 0.000 0.976 337 P CB -0.283 31.165 31.700 -0.420 0.000 1.952 338 W N 2.277 123.505 121.300 -0.120 0.000 2.305 338 W HA -0.292 4.368 4.660 -0.000 0.000 0.308 338 W C 2.124 178.703 176.519 0.100 0.000 1.226 338 W CA 1.630 58.965 57.345 -0.016 0.000 1.253 338 W CB -1.508 27.927 29.460 -0.042 0.000 1.146 338 W HN 0.302 nan 8.180 nan 0.000 0.507 339 N N 1.597 120.453 118.700 0.261 0.000 2.443 339 N HA -0.189 4.551 4.740 -0.000 0.000 0.184 339 N C 1.381 176.954 175.510 0.106 0.000 1.037 339 N CA 1.930 55.074 53.050 0.156 0.000 0.896 339 N CB -0.991 37.520 38.487 0.040 0.000 0.959 339 N HN 0.436 nan 8.380 nan 0.000 0.442 340 I N -4.346 116.262 120.570 0.063 0.000 3.226 340 I HA 0.254 4.424 4.170 -0.000 0.000 0.277 340 I C -0.426 175.651 176.117 -0.065 0.000 1.243 340 I CA -0.204 61.066 61.300 -0.050 0.000 1.459 340 I CB -0.222 37.679 38.000 -0.164 0.000 1.093 340 I HN -0.166 nan 8.210 nan 0.000 0.453 341 F N 4.010 124.060 119.950 0.168 0.000 2.394 341 F HA 0.517 5.044 4.527 -0.000 0.000 0.340 341 F C -1.984 173.977 175.800 0.268 0.000 1.105 341 F CA -2.615 55.547 58.000 0.270 0.000 1.124 341 F CB 0.548 39.717 39.000 0.281 0.000 1.145 341 F HN -0.126 nan 8.300 nan 0.000 0.505 342 P HA 0.207 nan 4.420 nan 0.000 0.276 342 P C -0.790 176.756 177.300 0.410 0.000 1.244 342 P CA -0.289 63.019 63.100 0.346 0.000 0.801 342 P CB 1.665 33.519 31.700 0.257 0.000 1.006 343 V N 0.229 120.309 119.914 0.276 0.000 2.953 343 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 343 V C 0.143 176.365 176.094 0.213 0.000 1.073 343 V CA -0.550 61.906 62.300 0.259 0.000 1.064 343 V CB 0.356 32.275 31.823 0.161 0.000 1.047 343 V HN 0.316 nan 8.190 nan 0.000 0.478 344 I N 2.400 123.087 120.570 0.195 0.000 2.436 344 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 344 I C -0.156 175.982 176.117 0.035 0.000 1.010 344 I CA -0.167 61.187 61.300 0.089 0.000 1.098 344 I CB 2.051 40.081 38.000 0.049 0.000 1.266 344 I HN 0.695 nan 8.210 nan 0.000 0.434 345 S N 7.040 122.729 115.700 -0.019 0.000 2.478 345 S HA 0.634 5.104 4.470 -0.000 0.000 0.312 345 S C -0.478 174.043 174.600 -0.132 0.000 1.094 345 S CA -0.603 57.537 58.200 -0.099 0.000 1.081 345 S CB 1.273 64.412 63.200 -0.101 0.000 1.007 345 S HN 0.350 nan 8.310 nan 0.000 0.475 346 L N 3.760 124.835 121.223 -0.246 0.000 2.305 346 L HA 0.495 4.835 4.340 -0.000 0.000 0.284 346 L C -1.281 175.355 176.870 -0.390 0.000 1.013 346 L CA -0.788 53.888 54.840 -0.273 0.000 0.819 346 L CB 0.690 42.565 42.059 -0.307 0.000 1.227 346 L HN 0.596 nan 8.230 nan 0.000 0.417 347 Y N 3.916 123.962 120.300 -0.422 0.000 2.313 347 Y HA 0.509 5.059 4.550 -0.000 0.000 0.332 347 Y C 0.085 175.693 175.900 -0.487 0.000 1.071 347 Y CA -0.300 57.521 58.100 -0.465 0.000 1.169 347 Y CB 1.181 39.414 38.460 -0.379 0.000 1.192 347 Y HN 0.368 nan 8.280 nan 0.000 0.487 348 L N 4.198 125.047 121.223 -0.623 0.000 2.346 348 L HA 0.477 4.817 4.340 -0.000 0.000 0.274 348 L C -0.014 176.616 176.870 -0.399 0.000 1.007 348 L CA -1.073 53.406 54.840 -0.602 0.000 0.818 348 L CB 1.828 43.311 42.059 -0.960 0.000 1.284 348 L HN 0.612 nan 8.230 nan 0.000 0.424 349 M N 1.690 121.215 119.600 -0.126 0.000 2.260 349 M HA 0.173 4.653 4.480 -0.000 0.000 0.348 349 M C 0.472 176.871 176.300 0.165 0.000 1.342 349 M CA 0.406 55.726 55.300 0.034 0.000 1.040 349 M CB 0.566 33.207 32.600 0.069 0.000 1.810 349 M HN 0.724 nan 8.290 nan 0.000 0.453 350 G N 3.402 112.357 108.800 0.259 0.000 2.535 350 G HA2 0.243 4.203 3.960 -0.000 0.000 0.303 350 G HA3 0.243 4.203 3.960 -0.000 0.000 0.303 350 G C -0.062 175.008 174.900 0.283 0.000 1.237 350 G CA -0.466 44.886 45.100 0.420 0.000 0.986 350 G HN 0.900 nan 8.290 nan 0.000 0.494 351 E N -1.498 118.858 120.200 0.260 0.000 2.442 351 E HA 0.056 4.405 4.350 -0.000 0.000 0.195 351 E C 0.347 177.019 176.600 0.120 0.000 1.030 351 E CA -0.033 56.462 56.400 0.159 0.000 0.869 351 E CB 0.510 30.273 29.700 0.105 0.000 0.857 351 E HN 0.079 nan 8.360 nan 0.000 0.505 352 V N 2.063 122.062 119.914 0.143 0.000 2.509 352 V HA 0.054 4.174 4.120 -0.000 0.000 0.284 352 V C 0.448 176.607 176.094 0.108 0.000 1.047 352 V CA -0.465 61.901 62.300 0.110 0.000 0.952 352 V CB 1.585 33.477 31.823 0.116 0.000 0.988 352 V HN 0.073 nan 8.190 nan 0.000 0.469 353 T N 5.592 120.194 114.554 0.079 0.000 2.905 353 T HA -0.011 4.339 4.350 -0.000 0.000 0.299 353 T C 0.980 175.726 174.700 0.078 0.000 1.024 353 T CA 0.448 62.590 62.100 0.070 0.000 1.151 353 T CB -0.291 68.608 68.868 0.052 0.000 0.987 353 T HN 0.857 nan 8.240 nan 0.000 0.535 354 N N 0.993 119.739 118.700 0.077 0.000 2.741 354 N HA -0.170 4.570 4.740 -0.000 0.000 0.251 354 N C -0.125 175.447 175.510 0.103 0.000 1.112 354 N CA 0.930 54.027 53.050 0.078 0.000 0.750 354 N CB -0.694 37.830 38.487 0.062 0.000 1.119 354 N HN 0.773 nan 8.380 nan 0.000 0.561 355 Q N 0.238 120.117 119.800 0.131 0.000 2.342 355 Q HA 0.589 4.929 4.340 -0.000 0.000 0.267 355 Q C -0.508 175.619 176.000 0.212 0.000 1.038 355 Q CA -0.496 55.412 55.803 0.175 0.000 0.832 355 Q CB 1.580 30.437 28.738 0.198 0.000 1.323 355 Q HN 0.331 nan 8.270 nan 0.000 0.448 356 S N 1.783 117.629 115.700 0.242 0.000 2.661 356 S HA 0.849 5.319 4.470 -0.000 0.000 0.285 356 S C -0.952 173.822 174.600 0.290 0.000 1.138 356 S CA -0.741 57.596 58.200 0.227 0.000 0.855 356 S CB 1.217 64.514 63.200 0.161 0.000 1.136 356 S HN 0.563 nan 8.310 nan 0.000 0.484 357 F N -1.139 118.818 119.950 0.011 0.000 2.675 357 F HA 0.903 5.430 4.527 -0.000 0.000 0.324 357 F C -0.672 174.921 175.800 -0.345 0.000 1.106 357 F CA -1.339 56.518 58.000 -0.238 0.000 0.970 357 F CB 1.330 39.935 39.000 -0.659 0.000 1.385 357 F HN 0.956 nan 8.300 nan 0.000 0.489 358 R N 1.665 121.926 120.500 -0.397 0.000 2.744 358 R HA 0.829 5.169 4.340 -0.000 0.000 0.279 358 R C -1.618 174.413 176.300 -0.449 0.000 0.977 358 R CA -0.957 54.677 56.100 -0.777 0.000 0.906 358 R CB 2.461 31.920 30.300 -1.402 0.000 1.197 358 R HN 0.989 nan 8.270 nan 0.000 0.463 359 I N -0.749 119.509 120.570 -0.520 0.000 2.433 359 I HA 0.531 4.701 4.170 -0.000 0.000 0.292 359 I C -1.068 174.928 176.117 -0.201 0.000 1.001 359 I CA -0.725 60.323 61.300 -0.419 0.000 1.119 359 I CB 2.546 39.995 38.000 -0.918 0.000 1.289 359 I HN 0.514 nan 8.210 nan 0.000 0.438 360 T N 7.059 121.643 114.554 0.050 0.000 2.792 360 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 360 T C -0.209 174.619 174.700 0.215 0.000 0.990 360 T CA -0.258 61.893 62.100 0.085 0.000 0.960 360 T CB 1.390 70.275 68.868 0.028 0.000 0.939 360 T HN 0.423 nan 8.240 nan 0.000 0.439 361 I N 3.255 123.940 120.570 0.192 0.000 2.437 361 I HA 0.469 4.639 4.170 -0.000 0.000 0.298 361 I C -0.152 176.072 176.117 0.178 0.000 0.984 361 I CA -0.819 60.594 61.300 0.188 0.000 1.214 361 I CB 1.254 39.405 38.000 0.251 0.000 1.365 361 I HN 0.342 nan 8.210 nan 0.000 0.469 362 L N 6.238 127.512 121.223 0.086 0.000 2.365 362 L HA 0.459 4.799 4.340 -0.000 0.000 0.267 362 L C -1.455 175.298 176.870 -0.194 0.000 1.033 362 L CA -1.592 53.264 54.840 0.026 0.000 0.802 362 L CB 1.056 43.093 42.059 -0.038 0.000 1.267 362 L HN 0.382 nan 8.230 nan 0.000 0.457 363 P HA -0.135 nan 4.420 nan 0.000 0.225 363 P C 0.743 177.747 177.300 -0.494 0.000 1.148 363 P CA 0.932 63.437 63.100 -0.991 0.000 0.779 363 P CB 0.309 31.758 31.700 -0.419 0.000 0.780 364 Q N -0.423 119.113 119.800 -0.440 0.000 2.437 364 Q HA -0.132 4.208 4.340 -0.000 0.000 0.210 364 Q C 1.996 177.865 176.000 -0.219 0.000 0.972 364 Q CA 1.408 56.891 55.803 -0.533 0.000 0.903 364 Q CB -0.466 27.874 28.738 -0.664 0.000 0.967 364 Q HN 0.310 nan 8.270 nan 0.000 0.486 365 Q N -1.964 117.735 119.800 -0.168 0.000 2.304 365 Q HA 0.023 4.363 4.340 -0.000 0.000 0.204 365 Q C 1.116 177.139 176.000 0.038 0.000 0.936 365 Q CA 0.777 56.559 55.803 -0.034 0.000 0.878 365 Q CB -0.015 28.735 28.738 0.020 0.000 0.983 365 Q HN 0.662 nan 8.270 nan 0.000 0.516 366 Y N -1.252 119.067 120.300 0.031 0.000 2.490 366 Y HA 0.412 4.962 4.550 -0.000 0.000 0.281 366 Y C -0.198 175.699 175.900 -0.005 0.000 1.174 366 Y CA -0.303 57.791 58.100 -0.012 0.000 1.295 366 Y CB -0.091 38.351 38.460 -0.030 0.000 1.062 366 Y HN -0.171 nan 8.280 nan 0.000 0.522 367 L N 3.000 124.218 121.223 -0.008 0.000 2.276 367 L HA 0.449 4.789 4.340 -0.000 0.000 0.286 367 L C -0.053 176.965 176.870 0.248 0.000 1.024 367 L CA -0.705 54.192 54.840 0.096 0.000 0.826 367 L CB 1.507 43.464 42.059 -0.170 0.000 1.211 367 L HN 0.094 nan 8.230 nan 0.000 0.422 368 R N 5.223 125.886 120.500 0.272 0.000 2.202 368 R HA 0.353 4.693 4.340 -0.000 0.000 0.334 368 R C -2.436 174.036 176.300 0.286 0.000 1.036 368 R CA -1.564 54.682 56.100 0.243 0.000 0.878 368 R CB 1.082 31.465 30.300 0.137 0.000 1.067 368 R HN 0.226 nan 8.270 nan 0.000 0.457 369 P HA -0.063 nan 4.420 nan 0.000 0.263 369 P C -1.128 176.159 177.300 -0.022 0.000 1.195 369 P CA -0.020 63.089 63.100 0.014 0.000 0.762 369 P CB 0.838 32.570 31.700 0.053 0.000 0.799 370 V N 0.202 120.061 119.914 -0.091 0.000 2.971 370 V HA 0.592 4.712 4.120 -0.000 0.000 0.309 370 V C -0.428 175.628 176.094 -0.064 0.000 1.130 370 V CA -1.420 60.856 62.300 -0.041 0.000 0.964 370 V CB 2.170 33.992 31.823 -0.002 0.000 1.029 370 V HN 0.203 nan 8.190 nan 0.000 0.427 371 E N 2.104 122.284 120.200 -0.033 0.000 2.344 371 E HA 0.253 4.602 4.350 -0.000 0.000 0.270 371 E C -0.322 176.260 176.600 -0.031 0.000 1.021 371 E CA 0.210 56.593 56.400 -0.029 0.000 0.887 371 E CB 0.976 30.668 29.700 -0.013 0.000 0.997 371 E HN 0.941 nan 8.360 nan 0.000 0.429 372 D N 2.533 122.912 120.400 -0.035 0.000 2.455 372 D HA -0.056 4.584 4.640 -0.000 0.000 0.241 372 D C 0.650 176.938 176.300 -0.020 0.000 1.138 372 D CA -0.028 53.953 54.000 -0.031 0.000 0.877 372 D CB 0.974 41.755 40.800 -0.032 0.000 1.187 372 D HN 0.278 nan 8.370 nan 0.000 0.451 373 V N 3.104 123.007 119.914 -0.017 0.000 3.140 373 V HA -0.140 3.980 4.120 -0.000 0.000 0.269 373 V C 1.696 177.783 176.094 -0.012 0.000 1.149 373 V CA 1.930 64.223 62.300 -0.012 0.000 1.162 373 V CB -1.020 30.798 31.823 -0.008 0.000 0.756 373 V HN 0.683 nan 8.190 nan 0.000 0.523 374 A N -1.918 120.893 122.820 -0.014 0.000 2.431 374 A HA 0.273 4.593 4.320 -0.000 0.000 0.239 374 A C 1.402 178.979 177.584 -0.011 0.000 1.230 374 A CA 0.822 52.851 52.037 -0.012 0.000 0.928 374 A CB 0.132 19.124 19.000 -0.013 0.000 1.006 374 A HN 0.426 nan 8.150 nan 0.000 0.520 375 T N 0.696 115.243 114.554 -0.012 0.000 7.714 375 T HA -0.260 4.090 4.350 -0.000 0.000 0.312 375 T C 1.007 175.701 174.700 -0.010 0.000 1.937 375 T CA 1.131 63.225 62.100 -0.011 0.000 2.886 375 T CB -2.517 66.346 68.868 -0.009 0.000 2.426 375 T HN 1.413 nan 8.240 nan 0.000 1.226 376 S N 0.857 116.551 115.700 -0.011 0.000 2.906 376 S HA 0.012 4.482 4.470 -0.000 0.000 0.254 376 S C 1.003 175.600 174.600 -0.006 0.000 1.432 376 S CA 0.212 58.407 58.200 -0.008 0.000 0.997 376 S CB 0.327 63.522 63.200 -0.008 0.000 0.928 376 S HN 0.603 nan 8.310 nan 0.000 0.553 377 Q N 0.036 119.835 119.800 -0.001 0.000 2.247 377 Q HA 0.225 4.565 4.340 -0.000 0.000 0.204 377 Q C -0.785 175.224 176.000 0.015 0.000 0.872 377 Q CA -0.256 55.549 55.803 0.003 0.000 0.951 377 Q CB 0.076 28.815 28.738 0.003 0.000 1.099 377 Q HN 0.566 nan 8.270 nan 0.000 0.501 378 D N 1.479 121.888 120.400 0.015 0.000 2.362 378 D HA 0.066 4.706 4.640 -0.000 0.000 0.242 378 D C -0.478 175.839 176.300 0.029 0.000 1.132 378 D CA 0.279 54.300 54.000 0.035 0.000 0.907 378 D CB 0.748 41.558 40.800 0.017 0.000 1.195 378 D HN -0.074 nan 8.370 nan 0.000 0.429 379 D N 0.712 121.162 120.400 0.083 0.000 2.317 379 D HA 0.261 4.901 4.640 -0.000 0.000 0.234 379 D C -0.447 175.838 176.300 -0.026 0.000 1.112 379 D CA -0.173 53.847 54.000 0.033 0.000 0.840 379 D CB 0.607 41.522 40.800 0.192 0.000 1.078 379 D HN 0.176 nan 8.370 nan 0.000 0.486 380 c N 2.703 121.111 118.600 -0.319 0.000 2.614 380 c HA 0.713 5.283 4.570 -0.000 0.000 0.320 380 c C -0.736 173.002 174.090 -0.588 0.000 1.200 380 c CA -0.798 55.370 56.329 -0.267 0.000 1.700 380 c CB 0.339 42.773 42.510 -0.128 0.000 2.275 380 c HN 0.546 nan 8.230 nan 0.000 0.492 381 Y N -0.410 119.949 120.300 0.097 0.000 2.597 381 Y HA 0.574 5.124 4.550 -0.000 0.000 0.340 381 Y C -0.152 175.849 175.900 0.168 0.000 1.097 381 Y CA -1.019 57.164 58.100 0.140 0.000 1.037 381 Y CB 1.194 39.761 38.460 0.180 0.000 1.305 381 Y HN 0.455 nan 8.280 nan 0.000 0.463 382 K N 0.955 121.553 120.400 0.329 0.000 2.259 382 K HA 0.432 4.752 4.320 -0.000 0.000 0.249 382 K C -1.508 175.225 176.600 0.222 0.000 0.942 382 K CA -0.952 55.483 56.287 0.246 0.000 0.816 382 K CB 1.836 34.418 32.500 0.137 0.000 1.155 382 K HN 0.544 nan 8.250 nan 0.000 0.428 383 F N 2.049 121.875 119.950 -0.207 0.000 2.502 383 F HA 0.170 4.697 4.527 -0.000 0.000 0.371 383 F C 0.405 176.166 175.800 -0.066 0.000 1.083 383 F CA -0.488 57.319 58.000 -0.322 0.000 1.174 383 F CB 0.523 38.954 39.000 -0.948 0.000 1.096 383 F HN 0.599 nan 8.300 nan 0.000 0.545 384 A N 8.085 130.740 122.820 -0.274 0.000 2.797 384 A HA 0.410 4.730 4.320 -0.000 0.000 0.287 384 A C 0.003 177.385 177.584 -0.337 0.000 1.369 384 A CA -0.226 51.687 52.037 -0.207 0.000 0.968 384 A CB -1.130 17.853 19.000 -0.029 0.000 1.069 384 A HN 0.622 nan 8.150 nan 0.000 0.571 385 I N 1.133 121.286 120.570 -0.695 0.000 2.466 385 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 385 I C -0.102 175.970 176.117 -0.075 0.000 1.026 385 I CA -0.382 60.661 61.300 -0.428 0.000 1.078 385 I CB 2.290 39.921 38.000 -0.615 0.000 1.249 385 I HN 0.310 nan 8.210 nan 0.000 0.429 386 S N 4.300 119.962 115.700 -0.063 0.000 2.627 386 S HA 0.446 4.915 4.470 -0.000 0.000 0.283 386 S C -0.883 173.337 174.600 -0.634 0.000 1.127 386 S CA -0.911 57.102 58.200 -0.312 0.000 0.863 386 S CB 2.035 65.115 63.200 -0.200 0.000 1.121 386 S HN 0.646 nan 8.310 nan 0.000 0.479 387 Q N 0.660 119.804 119.800 -1.093 0.000 2.352 387 Q HA 0.455 4.795 4.340 -0.000 0.000 0.260 387 Q C -0.545 175.269 176.000 -0.310 0.000 0.976 387 Q CA -0.041 55.304 55.803 -0.763 0.000 0.881 387 Q CB 0.778 29.108 28.738 -0.679 0.000 1.235 387 Q HN 0.747 nan 8.270 nan 0.000 0.419 388 S N 1.067 116.661 115.700 -0.177 0.000 2.536 388 S HA 0.410 4.880 4.470 -0.000 0.000 0.298 388 S C 0.001 174.540 174.600 -0.102 0.000 1.083 388 S CA -0.205 57.921 58.200 -0.122 0.000 0.995 388 S CB 1.552 64.689 63.200 -0.104 0.000 1.058 388 S HN 0.708 nan 8.310 nan 0.000 0.488 389 S N 1.016 116.654 115.700 -0.105 0.000 2.603 389 S HA 0.126 4.596 4.470 -0.000 0.000 0.232 389 S C 0.795 175.299 174.600 -0.161 0.000 1.016 389 S CA 0.401 58.536 58.200 -0.109 0.000 0.976 389 S CB -0.104 63.055 63.200 -0.068 0.000 0.921 389 S HN 0.867 nan 8.310 nan 0.000 0.516 390 T N -1.767 112.689 114.554 -0.165 0.000 3.252 390 T HA 0.619 4.969 4.350 -0.000 0.000 0.286 390 T C 0.906 175.466 174.700 -0.232 0.000 1.013 390 T CA 0.131 62.114 62.100 -0.194 0.000 0.914 390 T CB 0.053 68.824 68.868 -0.161 0.000 1.131 390 T HN 1.282 nan 8.240 nan 0.000 0.529 391 G N 1.073 109.736 108.800 -0.228 0.000 2.631 391 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.504 391 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.504 391 G C -0.492 174.344 174.900 -0.107 0.000 1.306 391 G CA -0.654 44.337 45.100 -0.181 0.000 0.897 391 G HN 0.454 nan 8.290 nan 0.000 0.520 392 T N 0.235 114.756 114.554 -0.056 0.000 2.851 392 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 392 T C 0.329 174.998 174.700 -0.051 0.000 0.977 392 T CA 0.163 62.247 62.100 -0.028 0.000 1.126 392 T CB 1.243 70.116 68.868 0.008 0.000 0.916 392 T HN 1.111 nan 8.240 nan 0.000 0.529 393 V N 5.394 125.282 119.914 -0.042 0.000 2.407 393 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 393 V C 0.012 176.107 176.094 0.002 0.000 1.018 393 V CA -0.716 61.562 62.300 -0.036 0.000 0.842 393 V CB 1.470 33.259 31.823 -0.056 0.000 0.996 393 V HN 0.898 nan 8.190 nan 0.000 0.426 394 M N 4.606 124.227 119.600 0.035 0.000 2.319 394 M HA 0.378 4.858 4.480 -0.000 0.000 0.343 394 M C 0.958 177.310 176.300 0.087 0.000 1.364 394 M CA 0.116 55.457 55.300 0.068 0.000 1.292 394 M CB 0.618 33.278 32.600 0.101 0.000 1.432 394 M HN 0.803 nan 8.290 nan 0.000 0.448 395 G N 1.127 109.968 108.800 0.068 0.000 2.508 395 G HA2 0.473 4.433 3.960 -0.000 0.000 0.278 395 G HA3 0.473 4.433 3.960 -0.000 0.000 0.278 395 G C 0.885 175.844 174.900 0.098 0.000 1.389 395 G CA 0.003 45.146 45.100 0.071 0.000 1.050 395 G HN 0.733 nan 8.290 nan 0.000 0.522 396 A N -1.090 121.791 122.820 0.102 0.000 1.917 396 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 396 A C 2.574 180.232 177.584 0.124 0.000 1.182 396 A CA 3.090 55.205 52.037 0.131 0.000 0.633 396 A CB -1.010 18.110 19.000 0.199 0.000 0.819 396 A HN 1.339 nan 8.150 nan 0.000 0.448 397 V N -2.458 117.522 119.914 0.110 0.000 2.759 397 V HA -0.142 3.978 4.120 -0.000 0.000 0.256 397 V C 2.000 178.161 176.094 0.110 0.000 1.080 397 V CA 1.566 63.927 62.300 0.102 0.000 1.101 397 V CB -0.817 31.060 31.823 0.089 0.000 0.698 397 V HN 0.409 nan 8.190 nan 0.000 0.477 398 I N -0.133 120.519 120.570 0.138 0.000 2.480 398 I HA 0.012 4.182 4.170 -0.000 0.000 0.251 398 I C 2.560 178.846 176.117 0.282 0.000 1.124 398 I CA 1.505 62.931 61.300 0.210 0.000 1.444 398 I CB -0.870 37.250 38.000 0.200 0.000 1.098 398 I HN 0.325 nan 8.210 nan 0.000 0.428 399 M N 0.058 119.784 119.600 0.210 0.000 2.374 399 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 399 M C 1.766 178.122 176.300 0.093 0.000 1.067 399 M CA 1.212 56.632 55.300 0.199 0.000 1.103 399 M CB -0.390 32.280 32.600 0.118 0.000 1.402 399 M HN 0.194 nan 8.290 nan 0.000 0.444 400 E N 0.055 120.274 120.200 0.033 0.000 2.338 400 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 400 E C 1.969 178.511 176.600 -0.096 0.000 1.007 400 E CA 0.730 57.108 56.400 -0.036 0.000 0.849 400 E CB -0.081 29.617 29.700 -0.003 0.000 0.774 400 E HN 0.609 nan 8.360 nan 0.000 0.506 401 G N -0.091 108.573 108.800 -0.227 0.000 2.683 401 G HA2 0.053 4.012 3.960 -0.000 0.000 0.213 401 G HA3 0.053 4.012 3.960 -0.000 0.000 0.213 401 G C 0.195 174.433 174.900 -1.103 0.000 1.142 401 G CA -0.018 44.666 45.100 -0.694 0.000 0.793 401 G HN -0.007 nan 8.290 nan 0.000 0.534 402 F N -2.185 117.795 119.950 0.050 0.000 2.603 402 F HA 0.496 5.023 4.527 -0.000 0.000 0.317 402 F C -0.917 174.931 175.800 0.081 0.000 1.066 402 F CA -1.810 56.232 58.000 0.070 0.000 0.941 402 F CB 1.431 40.513 39.000 0.138 0.000 1.291 402 F HN -0.099 nan 8.300 nan 0.000 0.472 403 Y N 2.155 122.517 120.300 0.103 0.000 2.350 403 Y HA 0.649 5.199 4.550 -0.000 0.000 0.340 403 Y C -1.022 174.763 175.900 -0.191 0.000 1.006 403 Y CA -1.470 56.609 58.100 -0.035 0.000 1.166 403 Y CB 0.791 39.232 38.460 -0.031 0.000 1.168 403 Y HN 0.310 nan 8.280 nan 0.000 0.502 404 V N 7.470 127.093 119.914 -0.484 0.000 2.409 404 V HA 0.361 4.481 4.120 -0.000 0.000 0.291 404 V C -0.687 174.851 176.094 -0.926 0.000 1.020 404 V CA -1.031 60.777 62.300 -0.820 0.000 0.848 404 V CB 1.389 32.793 31.823 -0.699 0.000 0.990 404 V HN 0.556 nan 8.190 nan 0.000 0.430 405 V N 5.606 124.900 119.914 -1.033 0.000 2.350 405 V HA 0.412 4.532 4.120 -0.000 0.000 0.276 405 V C -0.405 175.196 176.094 -0.822 0.000 1.028 405 V CA -0.267 61.559 62.300 -0.790 0.000 0.860 405 V CB 0.986 32.453 31.823 -0.595 0.000 0.990 405 V HN 0.713 nan 8.190 nan 0.000 0.453 406 F N 2.909 122.345 119.950 -0.856 0.000 2.384 406 F HA 0.284 4.811 4.527 -0.000 0.000 0.359 406 F C 0.785 176.218 175.800 -0.611 0.000 1.143 406 F CA -0.443 56.993 58.000 -0.940 0.000 1.216 406 F CB 0.502 38.398 39.000 -1.841 0.000 1.512 406 F HN 0.426 nan 8.300 nan 0.000 0.573 407 D N 3.099 123.381 120.400 -0.197 0.000 2.517 407 D HA 0.101 4.741 4.640 -0.000 0.000 0.220 407 D C 1.420 177.746 176.300 0.043 0.000 1.158 407 D CA 0.132 54.096 54.000 -0.060 0.000 0.992 407 D CB 0.297 41.081 40.800 -0.026 0.000 1.058 407 D HN 0.446 nan 8.370 nan 0.000 0.516 408 R N 1.759 122.314 120.500 0.093 0.000 2.096 408 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 408 R C 1.983 178.398 176.300 0.192 0.000 1.127 408 R CA 1.345 57.591 56.100 0.243 0.000 0.968 408 R CB 0.016 30.481 30.300 0.275 0.000 0.861 408 R HN 0.372 nan 8.270 nan 0.000 0.440 409 A N 0.937 123.838 122.820 0.134 0.000 2.019 409 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 409 A C 1.647 179.265 177.584 0.057 0.000 1.164 409 A CA 1.135 53.231 52.037 0.099 0.000 0.644 409 A CB -0.086 18.962 19.000 0.082 0.000 0.805 409 A HN 0.217 nan 8.150 nan 0.000 0.449 410 R N -1.633 118.886 120.500 0.032 0.000 2.509 410 R HA 0.218 4.557 4.340 -0.000 0.000 0.300 410 R C -0.078 176.232 176.300 0.016 0.000 0.985 410 R CA 0.037 56.132 56.100 -0.008 0.000 1.092 410 R CB 0.139 30.387 30.300 -0.086 0.000 1.237 410 R HN 0.422 nan 8.270 nan 0.000 0.546 411 K N 2.168 122.612 120.400 0.073 0.000 3.278 411 K HA -0.233 4.087 4.320 -0.000 0.000 0.270 411 K C -1.055 175.611 176.600 0.109 0.000 0.955 411 K CA 0.865 57.217 56.287 0.107 0.000 0.723 411 K CB -0.655 31.885 32.500 0.068 0.000 1.382 411 K HN 0.456 nan 8.250 nan 0.000 0.461 412 R N -0.230 120.335 120.500 0.107 0.000 2.680 412 R HA 0.598 4.938 4.340 -0.000 0.000 0.269 412 R C -0.940 175.426 176.300 0.110 0.000 1.026 412 R CA -1.132 55.047 56.100 0.131 0.000 0.889 412 R CB 1.121 31.475 30.300 0.090 0.000 1.241 412 R HN 0.067 nan 8.270 nan 0.000 0.463 413 I N 1.345 121.975 120.570 0.101 0.000 2.406 413 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 413 I C 0.153 176.153 176.117 -0.195 0.000 0.999 413 I CA -0.897 60.285 61.300 -0.197 0.000 1.124 413 I CB 2.244 40.059 38.000 -0.309 0.000 1.289 413 I HN 0.868 nan 8.210 nan 0.000 0.441 414 G N 5.306 113.746 108.800 -0.599 0.000 2.389 414 G HA2 0.717 4.677 3.960 -0.000 0.000 0.328 414 G HA3 0.717 4.677 3.960 -0.000 0.000 0.328 414 G C -1.293 173.061 174.900 -0.910 0.000 1.133 414 G CA -0.226 44.261 45.100 -1.021 0.000 0.891 414 G HN 0.325 nan 8.290 nan 0.000 0.485 415 F N 0.472 120.069 119.950 -0.589 0.000 2.540 415 F HA 0.732 5.258 4.527 -0.000 0.000 0.317 415 F C 0.380 176.015 175.800 -0.274 0.000 1.104 415 F CA -0.623 57.154 58.000 -0.372 0.000 0.913 415 F CB 2.743 41.566 39.000 -0.295 0.000 1.170 415 F HN 0.708 nan 8.300 nan 0.000 0.450 416 A N 1.662 124.513 122.820 0.053 0.000 2.549 416 A HA 0.725 5.045 4.320 -0.000 0.000 0.297 416 A C -1.334 176.457 177.584 0.345 0.000 1.061 416 A CA -0.853 51.261 52.037 0.127 0.000 0.690 416 A CB 1.146 20.058 19.000 -0.146 0.000 1.287 416 A HN 0.470 nan 8.150 nan 0.000 0.402 417 V N 1.885 121.982 119.914 0.306 0.000 2.557 417 V HA 0.144 4.264 4.120 -0.000 0.000 0.301 417 V C 1.256 177.437 176.094 0.144 0.000 1.026 417 V CA 0.626 63.014 62.300 0.146 0.000 1.137 417 V CB 0.955 32.804 31.823 0.042 0.000 0.917 417 V HN 0.937 nan 8.190 nan 0.000 0.484 418 S N 4.281 119.999 115.700 0.031 0.000 2.549 418 S HA 0.353 4.823 4.470 -0.000 0.000 0.279 418 S C 1.291 175.991 174.600 0.167 0.000 1.321 418 S CA -0.162 58.106 58.200 0.114 0.000 1.054 418 S CB 1.188 64.419 63.200 0.051 0.000 0.899 418 S HN 1.005 nan 8.310 nan 0.000 0.497 419 A N 3.295 126.171 122.820 0.094 0.000 2.172 419 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 419 A C 1.793 179.400 177.584 0.037 0.000 1.154 419 A CA 1.112 53.182 52.037 0.055 0.000 0.701 419 A CB -1.059 17.932 19.000 -0.015 0.000 0.789 419 A HN 1.234 nan 8.150 nan 0.000 0.465 420 c N -1.019 117.603 118.600 0.038 0.000 3.125 420 c HA 0.361 4.931 4.570 -0.000 0.000 0.284 420 c C 0.800 174.884 174.090 -0.009 0.000 1.386 420 c CA -0.320 56.005 56.329 -0.007 0.000 1.763 420 c CB -1.857 40.638 42.510 -0.026 0.000 2.377 420 c HN 0.662 nan 8.230 nan 0.000 0.620 421 H N 0.760 119.797 119.070 -0.055 0.000 2.732 421 H HA 0.477 5.033 4.556 -0.000 0.000 0.351 421 H C -0.736 174.571 175.328 -0.034 0.000 1.090 421 H CA 0.040 56.037 56.048 -0.086 0.000 1.431 421 H CB 0.880 30.543 29.762 -0.166 0.000 1.447 421 H HN 0.174 nan 8.280 nan 0.000 0.582 422 V N 6.512 126.330 119.914 -0.160 0.000 2.530 422 V HA 0.165 4.285 4.120 -0.000 0.000 0.282 422 V C 0.710 176.631 176.094 -0.289 0.000 1.048 422 V CA 0.035 62.166 62.300 -0.281 0.000 0.997 422 V CB 0.302 31.993 31.823 -0.220 0.000 0.987 422 V HN 1.041 nan 8.190 nan 0.000 0.477 423 H N 2.717 121.539 119.070 -0.413 0.000 3.110 423 H HA 0.702 5.258 4.556 -0.000 0.000 0.277 423 H C -1.475 173.645 175.328 -0.346 0.000 1.571 423 H CA -0.797 55.038 56.048 -0.354 0.000 1.206 423 H CB 1.690 31.300 29.762 -0.254 0.000 1.852 423 H HN 0.628 nan 8.280 nan 0.000 0.629 424 D N -1.274 119.061 120.400 -0.109 0.000 2.714 424 D HA 0.091 4.731 4.640 -0.000 0.000 0.278 424 D C 0.923 177.212 176.300 -0.019 0.000 1.102 424 D CA -0.601 53.310 54.000 -0.148 0.000 1.108 424 D CB 0.947 41.688 40.800 -0.099 0.000 1.444 424 D HN 0.555 nan 8.370 nan 0.000 0.568 425 E N -0.145 119.909 120.200 -0.244 0.000 2.418 425 E HA -0.072 4.278 4.350 -0.000 0.000 0.197 425 E C 0.884 177.201 176.600 -0.472 0.000 1.026 425 E CA 0.840 57.001 56.400 -0.399 0.000 0.862 425 E CB -0.557 28.766 29.700 -0.629 0.000 0.799 425 E HN 0.589 nan 8.360 nan 0.000 0.518 426 F N 0.597 120.583 119.950 0.059 0.000 2.678 426 F HA 0.330 4.857 4.527 -0.000 0.000 0.291 426 F C 1.243 177.070 175.800 0.045 0.000 1.123 426 F CA -0.185 57.845 58.000 0.050 0.000 1.395 426 F CB 0.515 39.548 39.000 0.054 0.000 1.121 426 F HN -0.221 nan 8.300 nan 0.000 0.592 427 R N -0.810 119.805 120.500 0.192 0.000 2.740 427 R HA 0.559 4.899 4.340 -0.000 0.000 0.273 427 R C -1.003 175.337 176.300 0.067 0.000 0.998 427 R CA -0.592 55.582 56.100 0.123 0.000 0.900 427 R CB 2.265 32.646 30.300 0.136 0.000 1.223 427 R HN -0.189 nan 8.270 nan 0.000 0.466 428 T N -0.084 114.488 114.554 0.030 0.000 2.896 428 T HA 0.664 5.014 4.350 -0.000 0.000 0.297 428 T C -0.780 173.931 174.700 0.019 0.000 1.108 428 T CA -0.405 61.712 62.100 0.028 0.000 1.004 428 T CB 1.585 70.387 68.868 -0.110 0.000 1.159 428 T HN 0.669 nan 8.240 nan 0.000 0.499 429 A N 1.628 124.393 122.820 -0.091 0.000 2.386 429 A HA 0.768 5.088 4.320 -0.000 0.000 0.246 429 A C 0.361 177.855 177.584 -0.150 0.000 1.089 429 A CA 0.155 52.029 52.037 -0.273 0.000 0.790 429 A CB -0.350 18.164 19.000 -0.811 0.000 1.042 429 A HN 1.503 nan 8.150 nan 0.000 0.497 430 A N -0.163 122.676 122.820 0.033 0.000 2.594 430 A HA 0.640 4.960 4.320 -0.000 0.000 0.295 430 A C -1.314 176.363 177.584 0.156 0.000 1.071 430 A CA -0.393 51.690 52.037 0.077 0.000 0.685 430 A CB 1.467 20.487 19.000 0.033 0.000 1.285 430 A HN 1.399 nan 8.150 nan 0.000 0.405 431 V N 1.876 121.859 119.914 0.114 0.000 2.447 431 V HA 0.536 4.656 4.120 -0.000 0.000 0.292 431 V C -0.649 175.412 176.094 -0.054 0.000 1.021 431 V CA -0.302 62.027 62.300 0.048 0.000 0.850 431 V CB 1.209 33.122 31.823 0.149 0.000 1.005 431 V HN 0.949 nan 8.190 nan 0.000 0.426 432 E N 2.703 122.768 120.200 -0.225 0.000 2.340 432 E HA 0.858 5.208 4.350 -0.000 0.000 0.273 432 E C -0.132 176.073 176.600 -0.657 0.000 0.891 432 E CA -0.829 55.386 56.400 -0.310 0.000 0.757 432 E CB 3.065 32.719 29.700 -0.076 0.000 1.231 432 E HN 0.832 nan 8.360 nan 0.000 0.439 433 G N 1.462 109.713 108.800 -0.914 0.000 2.495 433 G HA2 0.530 4.490 3.960 -0.000 0.000 0.294 433 G HA3 0.530 4.490 3.960 -0.000 0.000 0.294 433 G C -2.991 171.538 174.900 -0.618 0.000 1.397 433 G CA -0.771 43.598 45.100 -1.219 0.000 0.790 433 G HN 0.379 nan 8.290 nan 0.000 0.486 434 P HA 0.795 nan 4.420 nan 0.000 0.285 434 P C -1.643 175.277 177.300 -0.633 0.000 1.285 434 P CA -0.672 62.191 63.100 -0.395 0.000 0.854 434 P CB 1.812 33.564 31.700 0.087 0.000 1.180 435 F N -1.214 118.751 119.950 0.025 0.000 2.551 435 F HA 0.288 4.815 4.527 -0.000 0.000 0.316 435 F C 0.128 175.963 175.800 0.058 0.000 1.089 435 F CA -1.135 56.898 58.000 0.055 0.000 0.915 435 F CB 2.013 41.079 39.000 0.110 0.000 1.186 435 F HN -0.094 nan 8.300 nan 0.000 0.456 436 V N 2.387 122.424 119.914 0.206 0.000 2.439 436 V HA 0.323 4.443 4.120 -0.000 0.000 0.271 436 V C -0.171 175.992 176.094 0.115 0.000 1.040 436 V CA 0.180 62.559 62.300 0.132 0.000 1.002 436 V CB 0.594 32.471 31.823 0.089 0.000 1.000 436 V HN 0.817 nan 8.190 nan 0.000 0.477 437 T N 6.786 121.398 114.554 0.096 0.000 2.928 437 T HA 0.585 4.935 4.350 -0.000 0.000 0.296 437 T C -0.428 174.298 174.700 0.045 0.000 1.000 437 T CA -0.442 61.691 62.100 0.055 0.000 0.989 437 T CB 1.174 70.073 68.868 0.053 0.000 1.005 437 T HN 0.320 nan 8.240 nan 0.000 0.442 438 L N 2.329 123.567 121.223 0.025 0.000 2.360 438 L HA 0.470 4.810 4.340 -0.000 0.000 0.271 438 L C 0.218 177.099 176.870 0.018 0.000 1.057 438 L CA -0.779 54.075 54.840 0.023 0.000 0.803 438 L CB 0.591 42.660 42.059 0.016 0.000 1.207 438 L HN 0.642 nan 8.230 nan 0.000 0.445 439 D N 1.074 121.486 120.400 0.020 0.000 2.911 439 D HA -0.229 4.411 4.640 -0.000 0.000 0.227 439 D C 1.112 177.425 176.300 0.022 0.000 1.164 439 D CA 0.924 54.934 54.000 0.017 0.000 0.782 439 D CB -0.734 40.070 40.800 0.007 0.000 1.094 439 D HN 0.597 nan 8.370 nan 0.000 0.425 440 M N -0.406 119.212 119.600 0.031 0.000 2.530 440 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 440 M C 1.767 178.093 176.300 0.044 0.000 1.067 440 M CA 1.311 56.634 55.300 0.038 0.000 1.071 440 M CB -0.131 32.497 32.600 0.048 0.000 1.405 440 M HN 0.083 nan 8.290 nan 0.000 0.478 441 E N 0.180 120.403 120.200 0.039 0.000 2.371 441 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 441 E C 0.955 177.576 176.600 0.035 0.000 1.012 441 E CA 0.397 56.820 56.400 0.040 0.000 0.860 441 E CB 0.087 29.806 29.700 0.031 0.000 0.811 441 E HN 0.482 nan 8.360 nan 0.000 0.502 442 D N -0.090 120.327 120.400 0.028 0.000 2.355 442 D HA -0.038 4.602 4.640 -0.000 0.000 0.218 442 D C 1.292 177.612 176.300 0.035 0.000 1.004 442 D CA 0.387 54.400 54.000 0.022 0.000 0.880 442 D CB 0.127 40.932 40.800 0.008 0.000 0.911 442 D HN 0.225 nan 8.370 nan 0.000 0.528 443 c N 0.787 119.415 118.600 0.047 0.000 2.514 443 c HA 0.190 4.760 4.570 -0.000 0.000 0.271 443 c C 1.644 175.797 174.090 0.105 0.000 1.399 443 c CA -0.393 55.975 56.329 0.064 0.000 1.765 443 c CB -0.830 41.724 42.510 0.073 0.000 1.893 443 c HN 0.192 nan 8.230 nan 0.000 0.531 444 G N -0.946 107.917 108.800 0.105 0.000 2.467 444 G HA2 0.387 4.347 3.960 -0.000 0.000 0.257 444 G HA3 0.387 4.347 3.960 -0.000 0.000 0.257 444 G C -1.038 173.970 174.900 0.179 0.000 1.227 444 G CA 0.042 45.228 45.100 0.143 0.000 0.835 444 G HN 0.386 nan 8.290 nan 0.000 0.556 445 Y N 2.306 122.668 120.300 0.103 0.000 2.308 445 Y HA 0.389 4.939 4.550 -0.000 0.000 0.329 445 Y C 0.278 176.237 175.900 0.099 0.000 1.111 445 Y CA -0.887 57.283 58.100 0.117 0.000 1.179 445 Y CB 0.896 39.472 38.460 0.192 0.000 1.201 445 Y HN 0.480 nan 8.280 nan 0.000 0.483 446 N N 0.000 118.335 118.700 -0.608 0.000 1.763 446 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 446 N CA 0.000 52.785 53.050 -0.441 0.000 0.885 446 N CB 0.000 38.339 38.487 -0.247 0.000 1.341 446 N HN 0.000 nan 8.380 nan 0.000 0.667