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 3l5f_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 58 G C 0.000 174.921 174.900 0.034 0.000 0.946 58 G CA 0.000 45.138 45.100 0.064 0.000 0.502 59 S N 0.965 116.673 115.700 0.014 0.000 2.575 59 S HA 0.209 4.685 4.470 0.010 0.000 0.215 59 S C 0.338 174.668 174.600 -0.450 0.000 0.966 59 S CA 0.156 58.218 58.200 -0.230 0.000 0.911 59 S CB -0.117 62.876 63.200 -0.345 0.000 0.780 59 S HN 0.481 nan 8.310 nan 0.000 0.514 60 F N 0.423 120.394 119.950 0.035 0.000 2.798 60 F HA 0.331 4.864 4.527 0.010 0.000 0.333 60 F C 1.206 177.027 175.800 0.035 0.000 1.324 60 F CA -0.499 57.526 58.000 0.042 0.000 1.183 60 F CB -0.055 38.978 39.000 0.056 0.000 1.132 60 F HN -0.124 nan 8.300 nan 0.000 0.521 61 V N -0.019 119.961 119.914 0.109 0.000 2.453 61 V HA -0.318 3.809 4.120 0.010 0.000 0.252 61 V C 2.379 178.531 176.094 0.097 0.000 1.068 61 V CA 2.284 64.632 62.300 0.081 0.000 1.070 61 V CB -0.328 31.516 31.823 0.036 0.000 0.664 61 V HN 0.602 nan 8.190 nan 0.000 0.461 62 E N -0.545 119.727 120.200 0.120 0.000 2.268 62 E HA -0.155 4.202 4.350 0.010 0.000 0.195 62 E C 2.005 178.702 176.600 0.162 0.000 0.995 62 E CA 0.987 57.469 56.400 0.136 0.000 0.836 62 E CB 0.008 29.785 29.700 0.127 0.000 0.763 62 E HN 0.608 nan 8.360 nan 0.000 0.491 63 M N 0.001 119.701 119.600 0.166 0.000 2.367 63 M HA 0.130 4.616 4.480 0.010 0.000 0.256 63 M C 0.105 176.460 176.300 0.091 0.000 1.091 63 M CA -0.185 55.200 55.300 0.141 0.000 1.049 63 M CB 1.453 34.139 32.600 0.144 0.000 1.406 63 M HN -0.180 nan 8.290 nan 0.000 0.498 64 V N 2.785 122.749 119.914 0.083 0.000 2.655 64 V HA -0.050 4.076 4.120 0.010 0.000 0.300 64 V C 0.168 176.261 176.094 -0.003 0.000 1.044 64 V CA 0.592 62.914 62.300 0.037 0.000 1.095 64 V CB 0.433 32.276 31.823 0.032 0.000 0.952 64 V HN 0.542 nan 8.190 nan 0.000 0.485 65 D N 2.724 123.111 120.400 -0.022 0.000 2.981 65 D HA -0.165 4.481 4.640 0.010 0.000 0.223 65 D C 0.864 177.119 176.300 -0.076 0.000 1.151 65 D CA 1.209 55.181 54.000 -0.047 0.000 0.827 65 D CB -1.195 39.575 40.800 -0.050 0.000 1.101 65 D HN 0.907 nan 8.370 nan 0.000 0.426 66 N N 0.174 118.842 118.700 -0.052 0.000 2.398 66 N HA -0.007 4.740 4.740 0.010 0.000 0.188 66 N C 0.411 175.888 175.510 -0.055 0.000 1.122 66 N CA 0.177 53.193 53.050 -0.057 0.000 0.866 66 N CB 0.169 38.680 38.487 0.039 0.000 0.970 66 N HN 0.346 nan 8.380 nan 0.000 0.462 67 L N 0.092 121.272 121.223 -0.072 0.000 2.334 67 L HA 0.554 4.900 4.340 0.010 0.000 0.272 67 L C 0.313 177.081 176.870 -0.170 0.000 1.020 67 L CA -0.882 53.892 54.840 -0.109 0.000 0.812 67 L CB 1.570 43.602 42.059 -0.046 0.000 1.264 67 L HN -0.071 nan 8.230 nan 0.000 0.439 68 R N 0.264 120.516 120.500 -0.414 0.000 2.808 68 R HA 0.833 5.179 4.340 0.010 0.000 0.272 68 R C -0.483 175.461 176.300 -0.595 0.000 0.995 68 R CA -0.516 55.287 56.100 -0.495 0.000 0.917 68 R CB 2.309 32.294 30.300 -0.524 0.000 1.217 68 R HN 0.863 nan 8.270 nan 0.000 0.471 69 G N 0.936 109.542 108.800 -0.324 0.000 2.318 69 G HA2 0.014 3.980 3.960 0.010 0.000 0.367 69 G HA3 0.014 3.980 3.960 0.010 0.000 0.367 69 G C -1.773 172.732 174.900 -0.657 0.000 1.260 69 G CA -0.493 44.396 45.100 -0.353 0.000 1.055 69 G HN 0.701 nan 8.290 nan 0.000 0.484 70 K N -2.344 117.509 120.400 -0.912 0.000 2.607 70 K HA 0.692 5.018 4.320 0.010 0.000 0.287 70 K C 1.238 177.522 176.600 -0.527 0.000 0.996 70 K CA 0.105 55.968 56.287 -0.707 0.000 0.876 70 K CB 1.148 33.499 32.500 -0.248 0.000 1.496 70 K HN 1.328 nan 8.250 nan 0.000 0.415 71 S N 0.015 115.661 115.700 -0.090 0.000 2.370 71 S HA -0.160 4.316 4.470 0.010 0.000 0.226 71 S C 1.887 176.507 174.600 0.034 0.000 1.033 71 S CA 1.466 59.723 58.200 0.095 0.000 1.011 71 S CB -0.969 62.322 63.200 0.151 0.000 0.852 71 S HN 0.811 nan 8.310 nan 0.000 0.457 72 G N 0.647 109.450 108.800 0.005 0.000 2.421 72 G HA2 -0.026 3.940 3.960 0.010 0.000 0.217 72 G HA3 -0.026 3.940 3.960 0.010 0.000 0.217 72 G C 1.452 176.371 174.900 0.031 0.000 1.143 72 G CA 0.520 45.632 45.100 0.020 0.000 0.784 72 G HN 0.646 nan 8.290 nan 0.000 0.541 73 Q N -0.682 119.129 119.800 0.020 0.000 2.217 73 Q HA 0.392 4.738 4.340 0.010 0.000 0.217 73 Q C 0.742 176.889 176.000 0.245 0.000 0.844 73 Q CA 0.174 56.039 55.803 0.102 0.000 0.957 73 Q CB 1.403 30.172 28.738 0.051 0.000 1.127 73 Q HN 0.457 nan 8.270 nan 0.000 0.503 74 G N 0.684 109.526 108.800 0.071 0.000 2.663 74 G HA2 -0.222 3.744 3.960 0.010 0.000 0.686 74 G HA3 -0.222 3.744 3.960 0.010 0.000 0.686 74 G C -1.366 173.489 174.900 -0.075 0.000 1.246 74 G CA -0.988 44.138 45.100 0.042 0.000 0.795 74 G HN 0.134 nan 8.290 nan 0.000 0.627 75 Y N 0.398 120.707 120.300 0.015 0.000 2.330 75 Y HA 0.667 5.223 4.550 0.010 0.000 0.336 75 Y C 0.757 176.630 175.900 -0.047 0.000 1.036 75 Y CA -0.119 57.956 58.100 -0.042 0.000 1.125 75 Y CB 1.627 40.037 38.460 -0.084 0.000 1.194 75 Y HN 0.794 nan 8.280 nan 0.000 0.469 76 Y N 0.285 120.627 120.300 0.069 0.000 2.576 76 Y HA 0.838 5.395 4.550 0.010 0.000 0.346 76 Y C -1.717 174.199 175.900 0.028 0.000 1.018 76 Y CA -1.715 56.381 58.100 -0.005 0.000 1.050 76 Y CB 1.030 39.517 38.460 0.045 0.000 1.280 76 Y HN 0.409 nan 8.280 nan 0.000 0.474 77 V N 1.516 121.532 119.914 0.169 0.000 2.823 77 V HA 0.402 4.528 4.120 0.010 0.000 0.312 77 V C -0.816 175.378 176.094 0.167 0.000 1.072 77 V CA -0.852 61.507 62.300 0.098 0.000 0.937 77 V CB 1.832 33.653 31.823 -0.003 0.000 1.013 77 V HN 0.988 nan 8.190 nan 0.000 0.430 78 E N 5.128 125.429 120.200 0.169 0.000 2.338 78 E HA 0.500 4.856 4.350 0.010 0.000 0.272 78 E C -0.841 175.796 176.600 0.061 0.000 1.029 78 E CA -0.249 56.243 56.400 0.153 0.000 0.872 78 E CB 0.936 30.752 29.700 0.194 0.000 1.015 78 E HN 0.681 nan 8.360 nan 0.000 0.417 79 M N 1.891 121.511 119.600 0.034 0.000 2.631 79 M HA 0.349 4.835 4.480 0.010 0.000 0.288 79 M C -0.734 175.569 176.300 0.004 0.000 1.260 79 M CA -0.939 54.349 55.300 -0.020 0.000 0.842 79 M CB 2.519 35.072 32.600 -0.078 0.000 1.743 79 M HN 0.573 nan 8.290 nan 0.000 0.461 80 T N -0.458 114.094 114.554 -0.005 0.000 2.893 80 T HA 0.831 5.187 4.350 0.010 0.000 0.291 80 T C -0.766 173.941 174.700 0.012 0.000 1.028 80 T CA -0.807 61.297 62.100 0.007 0.000 0.995 80 T CB 1.626 70.498 68.868 0.007 0.000 1.051 80 T HN 0.701 nan 8.240 nan 0.000 0.470 81 V N -1.141 118.766 119.914 -0.012 0.000 2.789 81 V HA 0.990 5.116 4.120 0.010 0.000 0.311 81 V C 0.458 176.568 176.094 0.027 0.000 1.073 81 V CA 0.102 62.370 62.300 -0.054 0.000 0.921 81 V CB 0.636 32.250 31.823 -0.347 0.000 1.009 81 V HN 2.056 nan 8.190 nan 0.000 0.426 82 G N 2.966 111.823 108.800 0.095 0.000 2.796 82 G HA2 0.115 4.081 3.960 0.010 0.000 0.571 82 G HA3 0.115 4.081 3.960 0.010 0.000 0.571 82 G C -0.388 174.582 174.900 0.116 0.000 1.370 82 G CA -0.274 44.929 45.100 0.173 0.000 0.856 82 G HN 1.792 nan 8.290 nan 0.000 0.538 83 S N 2.488 118.258 115.700 0.116 0.000 2.707 83 S HA 0.695 5.171 4.470 0.010 0.000 0.303 83 S C -2.016 172.625 174.600 0.068 0.000 1.132 83 S CA -0.451 57.796 58.200 0.079 0.000 1.046 83 S CB 2.724 65.968 63.200 0.073 0.000 1.004 83 S HN 0.827 nan 8.310 nan 0.000 0.483 84 P HA 0.241 nan 4.420 nan 0.000 0.272 84 P C -2.783 174.546 177.300 0.049 0.000 1.240 84 P CA -1.476 61.649 63.100 0.042 0.000 0.791 84 P CB -0.470 31.247 31.700 0.029 0.000 0.978 85 P HA 0.028 nan 4.420 nan 0.000 0.264 85 P C -0.673 176.648 177.300 0.035 0.000 1.193 85 P CA 0.586 63.709 63.100 0.038 0.000 0.763 85 P CB 0.457 32.173 31.700 0.025 0.000 0.810 86 Q N 1.774 121.599 119.800 0.042 0.000 2.347 86 Q HA 0.292 4.638 4.340 0.010 0.000 0.262 86 Q C -0.098 175.912 176.000 0.017 0.000 0.980 86 Q CA -0.501 55.322 55.803 0.034 0.000 0.867 86 Q CB 1.280 30.062 28.738 0.074 0.000 1.242 86 Q HN 0.391 nan 8.270 nan 0.000 0.453 87 T N 3.840 118.401 114.554 0.012 0.000 2.832 87 T HA 0.488 4.844 4.350 0.010 0.000 0.296 87 T C -0.207 174.498 174.700 0.009 0.000 0.968 87 T CA -0.125 61.985 62.100 0.017 0.000 1.107 87 T CB 0.273 69.158 68.868 0.028 0.000 0.916 87 T HN 0.336 nan 8.240 nan 0.000 0.517 88 L N 3.178 124.413 121.223 0.020 0.000 2.434 88 L HA 0.483 4.829 4.340 0.010 0.000 0.260 88 L C -0.441 176.460 176.870 0.052 0.000 0.983 88 L CA -1.269 53.580 54.840 0.016 0.000 0.820 88 L CB 2.113 44.179 42.059 0.013 0.000 1.361 88 L HN 0.449 nan 8.230 nan 0.000 0.410 89 N N 2.814 121.538 118.700 0.040 0.000 2.455 89 N HA 0.522 5.268 4.740 0.010 0.000 0.280 89 N C -1.005 174.575 175.510 0.117 0.000 1.055 89 N CA -0.321 52.778 53.050 0.083 0.000 0.961 89 N CB 1.971 40.392 38.487 -0.110 0.000 1.121 89 N HN 0.305 nan 8.380 nan 0.000 0.476 90 I N 2.529 123.185 120.570 0.144 0.000 2.466 90 I HA 0.206 4.382 4.170 0.010 0.000 0.289 90 I C 0.025 176.106 176.117 -0.061 0.000 1.026 90 I CA -0.921 60.414 61.300 0.058 0.000 1.078 90 I CB 1.534 39.563 38.000 0.049 0.000 1.249 90 I HN 0.283 nan 8.210 nan 0.000 0.429 91 L N 7.737 128.738 121.223 -0.369 0.000 2.559 91 L HA 0.093 4.439 4.340 0.010 0.000 0.274 91 L C -0.140 176.517 176.870 -0.355 0.000 1.205 91 L CA 0.508 54.977 54.840 -0.619 0.000 0.907 91 L CB 0.561 41.825 42.059 -1.325 0.000 1.153 91 L HN 0.331 nan 8.230 nan 0.000 0.490 92 V N 5.330 125.101 119.914 -0.238 0.000 2.405 92 V HA 0.211 4.337 4.120 0.010 0.000 0.264 92 V C -0.212 175.752 176.094 -0.217 0.000 1.048 92 V CA -0.279 61.889 62.300 -0.219 0.000 0.966 92 V CB 0.823 32.547 31.823 -0.164 0.000 1.015 92 V HN 0.784 nan 8.190 nan 0.000 0.477 93 D N 3.413 123.676 120.400 -0.228 0.000 2.440 93 D HA 0.218 4.864 4.640 0.010 0.000 0.252 93 D C 1.105 177.329 176.300 -0.126 0.000 1.180 93 D CA -0.236 53.662 54.000 -0.171 0.000 0.894 93 D CB 1.701 42.389 40.800 -0.186 0.000 1.111 93 D HN 0.582 nan 8.370 nan 0.000 0.544 94 T N -0.180 114.319 114.554 -0.092 0.000 3.148 94 T HA 0.148 4.504 4.350 0.010 0.000 0.253 94 T C 1.454 176.252 174.700 0.162 0.000 1.134 94 T CA 0.255 62.356 62.100 0.001 0.000 1.051 94 T CB 0.190 68.987 68.868 -0.119 0.000 0.959 94 T HN 0.290 nan 8.240 nan 0.000 0.525 95 G N 0.832 109.685 108.800 0.089 0.000 3.337 95 G HA2 0.460 4.426 3.960 0.010 0.000 0.246 95 G HA3 0.460 4.426 3.960 0.010 0.000 0.246 95 G C 0.240 175.201 174.900 0.102 0.000 1.131 95 G CA 0.078 45.265 45.100 0.145 0.000 0.773 95 G HN 0.760 nan 8.290 nan 0.000 0.544 96 S N -2.065 113.647 115.700 0.019 0.000 2.688 96 S HA 0.648 5.124 4.470 0.010 0.000 0.275 96 S C -0.079 174.508 174.600 -0.021 0.000 1.175 96 S CA -0.313 57.885 58.200 -0.003 0.000 0.818 96 S CB 1.752 64.975 63.200 0.038 0.000 1.157 96 S HN -0.067 nan 8.310 nan 0.000 0.482 97 S N 0.144 115.853 115.700 0.014 0.000 2.900 97 S HA 0.386 4.862 4.470 0.010 0.000 0.253 97 S C -0.622 174.038 174.600 0.100 0.000 1.029 97 S CA -0.434 57.782 58.200 0.028 0.000 1.096 97 S CB -0.325 62.877 63.200 0.003 0.000 1.067 97 S HN 0.676 nan 8.310 nan 0.000 0.610 98 N N 1.234 120.022 118.700 0.145 0.000 2.405 98 N HA 0.451 5.197 4.740 0.010 0.000 0.299 98 N C -1.281 174.338 175.510 0.181 0.000 1.075 98 N CA -0.432 52.740 53.050 0.204 0.000 0.884 98 N CB 1.051 39.741 38.487 0.338 0.000 1.194 98 N HN 0.277 nan 8.380 nan 0.000 0.491 99 F N 1.871 121.823 119.950 0.003 0.000 2.371 99 F HA 0.645 5.178 4.527 0.011 0.000 0.363 99 F C -0.525 175.200 175.800 -0.125 0.000 1.122 99 F CA -0.750 57.202 58.000 -0.079 0.000 1.129 99 F CB 0.336 39.313 39.000 -0.038 0.000 1.173 99 F HN 0.453 nan 8.300 nan 0.000 0.489 100 A N 6.547 129.160 122.820 -0.344 0.000 2.398 100 A HA 0.689 5.015 4.320 0.010 0.000 0.301 100 A C -1.420 175.888 177.584 -0.461 0.000 1.041 100 A CA -0.558 51.126 52.037 -0.588 0.000 0.711 100 A CB 1.484 19.766 19.000 -1.196 0.000 1.240 100 A HN 0.864 nan 8.150 nan 0.000 0.420 101 V N 0.128 119.818 119.914 -0.372 0.000 2.823 101 V HA 0.935 5.061 4.120 0.010 0.000 0.312 101 V C 0.449 176.588 176.094 0.074 0.000 1.072 101 V CA -0.262 61.961 62.300 -0.128 0.000 0.937 101 V CB 1.286 32.953 31.823 -0.260 0.000 1.013 101 V HN 1.593 nan 8.190 nan 0.000 0.430 102 G N 1.779 110.733 108.800 0.257 0.000 2.305 102 G HA2 0.497 4.463 3.960 0.010 0.000 0.243 102 G HA3 0.497 4.463 3.960 0.010 0.000 0.243 102 G C 0.538 175.530 174.900 0.153 0.000 1.288 102 G CA 0.190 45.421 45.100 0.218 0.000 0.901 102 G HN 1.949 nan 8.290 nan 0.000 0.516 103 A N 1.353 124.215 122.820 0.071 0.000 2.603 103 A HA 0.783 5.109 4.320 0.010 0.000 0.277 103 A C 0.702 178.171 177.584 -0.191 0.000 1.158 103 A CA 0.792 52.868 52.037 0.064 0.000 0.962 103 A CB 0.179 19.203 19.000 0.041 0.000 1.189 103 A HN 1.910 nan 8.150 nan 0.000 0.552 104 A N -0.156 122.360 122.820 -0.507 0.000 2.604 104 A HA 0.719 5.045 4.320 0.010 0.000 0.295 104 A C -3.239 173.808 177.584 -0.896 0.000 1.067 104 A CA -1.350 50.234 52.037 -0.755 0.000 0.683 104 A CB 0.380 19.198 19.000 -0.303 0.000 1.281 104 A HN 0.002 nan 8.150 nan 0.000 0.407 105 P HA 0.124 nan 4.420 nan 0.000 0.263 105 P C -0.821 176.366 177.300 -0.189 0.000 1.168 105 P CA 1.000 63.862 63.100 -0.396 0.000 0.759 105 P CB 0.092 31.674 31.700 -0.197 0.000 0.782 106 H N 3.519 122.456 119.070 -0.221 0.000 3.029 106 H HA 0.207 4.769 4.556 0.009 0.000 0.358 106 H C -2.221 173.014 175.328 -0.155 0.000 1.129 106 H CA -1.837 54.087 56.048 -0.207 0.000 1.230 106 H CB 1.883 31.475 29.762 -0.283 0.000 1.827 106 H HN 0.156 nan 8.280 nan 0.000 0.530 107 P HA -0.100 nan 4.420 nan 0.000 0.217 107 P C 0.827 178.284 177.300 0.262 0.000 1.148 107 P CA 1.555 64.549 63.100 -0.177 0.000 0.834 107 P CB -0.010 31.402 31.700 -0.479 0.000 0.783 108 F N -2.379 117.757 119.950 0.309 0.000 2.727 108 F HA 0.185 4.718 4.527 0.011 0.000 0.302 108 F C 0.773 176.551 175.800 -0.036 0.000 1.097 108 F CA -0.621 57.460 58.000 0.135 0.000 1.330 108 F CB 0.238 39.319 39.000 0.136 0.000 1.084 108 F HN -0.207 nan 8.300 nan 0.000 0.578 109 L N 1.320 122.609 121.223 0.110 0.000 2.322 109 L HA 0.254 4.600 4.340 0.010 0.000 0.281 109 L C 1.069 177.960 176.870 0.035 0.000 1.014 109 L CA -0.624 54.165 54.840 -0.084 0.000 0.815 109 L CB 1.197 43.103 42.059 -0.255 0.000 1.247 109 L HN 0.175 nan 8.230 nan 0.000 0.421 110 H N 2.643 121.710 119.070 -0.004 0.000 2.586 110 H HA 0.271 4.833 4.556 0.011 0.000 0.273 110 H C -0.100 175.225 175.328 -0.003 0.000 0.997 110 H CA -0.501 55.551 56.048 0.008 0.000 1.177 110 H CB 0.668 30.423 29.762 -0.011 0.000 1.471 110 H HN 0.664 nan 8.280 nan 0.000 0.538 111 R N -0.173 120.188 120.500 -0.231 0.000 2.692 111 R HA 0.447 4.793 4.340 0.010 0.000 0.269 111 R C -2.061 174.186 176.300 -0.088 0.000 1.030 111 R CA -0.993 54.983 56.100 -0.207 0.000 0.882 111 R CB 1.457 31.619 30.300 -0.229 0.000 1.250 111 R HN 0.103 nan 8.270 nan 0.000 0.465 112 Y N -1.692 118.552 120.300 -0.093 0.000 2.677 112 Y HA 0.450 5.005 4.550 0.008 0.000 0.334 112 Y C -1.710 174.212 175.900 0.037 0.000 1.196 112 Y CA -1.722 56.345 58.100 -0.054 0.000 1.059 112 Y CB 0.551 38.962 38.460 -0.081 0.000 1.315 112 Y HN 0.606 nan 8.280 nan 0.000 0.455 113 Y N 3.016 123.380 120.300 0.106 0.000 2.569 113 Y HA 0.290 4.847 4.550 0.012 0.000 0.332 113 Y C -0.470 175.468 175.900 0.064 0.000 1.120 113 Y CA -0.474 57.638 58.100 0.021 0.000 1.416 113 Y CB 0.707 39.158 38.460 -0.016 0.000 1.210 113 Y HN 0.690 nan 8.280 nan 0.000 0.528 114 Q N 7.409 127.148 119.800 -0.101 0.000 2.506 114 Q HA 0.276 4.622 4.340 0.010 0.000 0.242 114 Q C 0.966 176.688 176.000 -0.463 0.000 1.060 114 Q CA -0.465 55.196 55.803 -0.237 0.000 0.826 114 Q CB 0.998 29.645 28.738 -0.151 0.000 1.169 114 Q HN 0.802 nan 8.270 nan 0.000 0.521 115 R N 1.140 121.147 120.500 -0.820 0.000 2.117 115 R HA -0.206 4.141 4.340 0.010 0.000 0.243 115 R C 2.037 178.030 176.300 -0.513 0.000 1.143 115 R CA 1.515 57.028 56.100 -0.978 0.000 0.968 115 R CB 0.080 29.549 30.300 -1.385 0.000 0.863 115 R HN 0.579 nan 8.270 nan 0.000 0.444 116 Q N 1.008 120.614 119.800 -0.324 0.000 2.437 116 Q HA -0.111 4.235 4.340 0.010 0.000 0.210 116 Q C 1.474 177.426 176.000 -0.079 0.000 0.972 116 Q CA 1.371 57.084 55.803 -0.149 0.000 0.903 116 Q CB -0.118 28.560 28.738 -0.101 0.000 0.967 116 Q HN 0.433 nan 8.270 nan 0.000 0.486 117 L N 0.668 121.837 121.223 -0.090 0.000 2.607 117 L HA 0.255 4.601 4.340 0.010 0.000 0.228 117 L C 0.759 177.637 176.870 0.013 0.000 1.123 117 L CA -0.181 54.640 54.840 -0.033 0.000 0.890 117 L CB 0.393 42.429 42.059 -0.039 0.000 1.103 117 L HN -0.015 nan 8.230 nan 0.000 0.468 118 S N -0.465 115.253 115.700 0.030 0.000 2.438 118 S HA 0.179 4.655 4.470 0.010 0.000 0.316 118 S C 1.214 175.894 174.600 0.134 0.000 1.084 118 S CA -0.473 57.795 58.200 0.113 0.000 1.107 118 S CB 1.253 64.579 63.200 0.211 0.000 0.981 118 S HN 0.310 nan 8.310 nan 0.000 0.466 119 S N 2.947 118.710 115.700 0.105 0.000 2.481 119 S HA -0.079 4.397 4.470 0.010 0.000 0.231 119 S C 1.409 176.072 174.600 0.105 0.000 0.996 119 S CA 1.055 59.311 58.200 0.093 0.000 0.942 119 S CB -0.643 62.595 63.200 0.063 0.000 0.768 119 S HN 0.848 nan 8.310 nan 0.000 0.520 120 T N -2.416 112.216 114.554 0.130 0.000 3.069 120 T HA 0.231 4.587 4.350 0.010 0.000 0.252 120 T C 0.208 174.999 174.700 0.152 0.000 1.053 120 T CA -0.650 61.520 62.100 0.116 0.000 0.964 120 T CB -0.709 68.220 68.868 0.100 0.000 1.005 120 T HN 0.395 nan 8.240 nan 0.000 0.532 121 Y N 3.347 123.701 120.300 0.089 0.000 2.620 121 Y HA 0.361 4.915 4.550 0.006 0.000 0.330 121 Y C 0.107 176.050 175.900 0.071 0.000 1.186 121 Y CA -0.960 57.201 58.100 0.102 0.000 1.467 121 Y CB 0.336 38.840 38.460 0.073 0.000 1.262 121 Y HN 0.089 nan 8.280 nan 0.000 0.550 122 R N 4.880 124.943 120.500 -0.728 0.000 2.476 122 R HA 0.174 4.520 4.340 0.010 0.000 0.305 122 R C -1.547 174.250 176.300 -0.840 0.000 0.965 122 R CA -1.032 54.685 56.100 -0.639 0.000 0.867 122 R CB 1.207 31.363 30.300 -0.240 0.000 1.176 122 R HN 0.634 nan 8.270 nan 0.000 0.447 123 D N 3.403 123.377 120.400 -0.710 0.000 2.317 123 D HA 0.084 4.730 4.640 0.010 0.000 0.252 123 D C 0.700 176.936 176.300 -0.108 0.000 1.174 123 D CA -0.209 53.610 54.000 -0.302 0.000 0.866 123 D CB 1.159 41.922 40.800 -0.061 0.000 1.127 123 D HN 0.484 nan 8.370 nan 0.000 0.467 124 L N 3.590 124.799 121.223 -0.022 0.000 2.554 124 L HA 0.169 4.515 4.340 0.010 0.000 0.226 124 L C 1.002 177.887 176.870 0.025 0.000 1.137 124 L CA -0.087 54.757 54.840 0.007 0.000 0.863 124 L CB -0.235 41.845 42.059 0.035 0.000 0.985 124 L HN 0.499 nan 8.230 nan 0.000 0.451 125 R N 0.481 121.004 120.500 0.037 0.000 3.422 125 R HA -0.195 4.151 4.340 0.010 0.000 0.267 125 R C 0.024 176.349 176.300 0.041 0.000 1.074 125 R CA 0.683 56.806 56.100 0.039 0.000 0.718 125 R CB -1.711 28.604 30.300 0.024 0.000 1.157 125 R HN 0.292 nan 8.270 nan 0.000 0.440 126 K N 0.052 120.485 120.400 0.054 0.000 2.501 126 K HA 0.500 4.826 4.320 0.010 0.000 0.252 126 K C -0.105 176.535 176.600 0.066 0.000 0.934 126 K CA -0.162 56.156 56.287 0.052 0.000 0.797 126 K CB 1.940 34.471 32.500 0.051 0.000 1.270 126 K HN 0.138 nan 8.250 nan 0.000 0.431 127 G N 1.100 109.933 108.800 0.055 0.000 2.502 127 G HA2 0.570 4.536 3.960 0.010 0.000 0.305 127 G HA3 0.570 4.536 3.960 0.010 0.000 0.305 127 G C -1.348 173.589 174.900 0.061 0.000 1.190 127 G CA -0.566 44.571 45.100 0.062 0.000 0.933 127 G HN 0.398 nan 8.290 nan 0.000 0.503 128 V N 0.344 120.297 119.914 0.064 0.000 2.777 128 V HA 0.629 4.755 4.120 0.010 0.000 0.306 128 V C -2.070 173.989 176.094 -0.057 0.000 1.112 128 V CA -0.949 61.356 62.300 0.009 0.000 0.917 128 V CB 1.744 33.591 31.823 0.039 0.000 1.018 128 V HN 0.777 nan 8.190 nan 0.000 0.426 129 Y N 5.961 126.106 120.300 -0.258 0.000 2.331 129 Y HA 0.762 5.318 4.550 0.009 0.000 0.334 129 Y C -0.942 174.690 175.900 -0.447 0.000 0.960 129 Y CA -0.994 56.916 58.100 -0.316 0.000 1.130 129 Y CB 2.018 40.371 38.460 -0.178 0.000 1.164 129 Y HN 0.417 nan 8.280 nan 0.000 0.458 130 V N 9.592 128.834 119.914 -1.120 0.000 2.327 130 V HA 0.363 4.489 4.120 0.010 0.000 0.272 130 V C -2.483 173.113 176.094 -0.831 0.000 1.019 130 V CA -1.510 60.156 62.300 -1.057 0.000 0.814 130 V CB 1.291 32.281 31.823 -1.387 0.000 1.040 130 V HN 0.667 nan 8.190 nan 0.000 0.440 131 P HA 0.465 nan 4.420 nan 0.000 0.290 131 P C -1.599 175.587 177.300 -0.189 0.000 1.276 131 P CA -0.207 62.576 63.100 -0.529 0.000 0.808 131 P CB 1.465 32.851 31.700 -0.524 0.000 0.966 132 Y N -1.200 119.038 120.300 -0.103 0.000 2.638 132 Y HA 0.461 5.017 4.550 0.009 0.000 0.339 132 Y C 1.805 177.710 175.900 0.008 0.000 1.084 132 Y CA -0.647 57.441 58.100 -0.019 0.000 1.068 132 Y CB -0.318 38.171 38.460 0.047 0.000 1.294 132 Y HN 0.424 nan 8.280 nan 0.000 0.480 133 T N -1.965 112.690 114.554 0.169 0.000 2.481 133 T HA -0.399 3.957 4.350 0.010 0.000 0.252 133 T C 1.408 176.127 174.700 0.031 0.000 1.242 133 T CA 2.525 64.676 62.100 0.086 0.000 1.170 133 T CB -0.591 68.342 68.868 0.109 0.000 0.860 133 T HN 0.746 nan 8.240 nan 0.000 0.422 134 Q N 2.603 122.479 119.800 0.127 0.000 2.444 134 Q HA 0.398 4.744 4.340 0.010 0.000 0.206 134 Q C 0.681 176.641 176.000 -0.067 0.000 0.948 134 Q CA 0.649 56.500 55.803 0.080 0.000 0.946 134 Q CB -0.233 28.612 28.738 0.178 0.000 1.027 134 Q HN 0.912 nan 8.270 nan 0.000 0.513 135 G N -0.725 107.759 108.800 -0.528 0.000 2.435 135 G HA2 0.397 4.363 3.960 0.010 0.000 0.228 135 G HA3 0.397 4.363 3.960 0.010 0.000 0.228 135 G C -1.721 172.502 174.900 -1.127 0.000 1.198 135 G CA -0.295 44.415 45.100 -0.650 0.000 0.948 135 G HN 0.221 nan 8.290 nan 0.000 0.487 136 K N -1.116 118.884 120.400 -0.667 0.000 2.639 136 K HA 0.503 4.829 4.320 0.010 0.000 0.279 136 K C -1.730 174.931 176.600 0.101 0.000 0.976 136 K CA -1.039 55.043 56.287 -0.340 0.000 0.861 136 K CB 1.606 33.947 32.500 -0.265 0.000 1.436 136 K HN 1.231 nan 8.250 nan 0.000 0.400 137 W N 1.057 122.324 121.300 -0.055 0.000 3.022 137 W HA 0.622 5.285 4.660 0.006 0.000 0.335 137 W C -1.525 174.935 176.519 -0.098 0.000 1.133 137 W CA -0.567 56.650 57.345 -0.213 0.000 1.219 137 W CB 1.295 30.341 29.460 -0.690 0.000 1.409 137 W HN 0.698 nan 8.180 nan 0.000 0.507 138 E N 1.222 121.555 120.200 0.221 0.000 2.266 138 E HA 0.723 5.079 4.350 0.010 0.000 0.268 138 E C -0.259 176.508 176.600 0.278 0.000 0.879 138 E CA -0.730 55.770 56.400 0.167 0.000 0.762 138 E CB 2.781 32.578 29.700 0.163 0.000 1.199 138 E HN 0.720 nan 8.360 nan 0.000 0.422 139 G N 1.262 110.213 108.800 0.251 0.000 2.619 139 G HA2 0.381 4.347 3.960 0.010 0.000 0.305 139 G HA3 0.381 4.347 3.960 0.010 0.000 0.305 139 G C -1.433 173.573 174.900 0.177 0.000 1.330 139 G CA -0.703 44.543 45.100 0.243 0.000 0.789 139 G HN 0.393 nan 8.290 nan 0.000 0.487 140 E N 0.146 120.441 120.200 0.159 0.000 2.176 140 E HA 0.441 4.797 4.350 0.010 0.000 0.267 140 E C -0.481 176.221 176.600 0.170 0.000 0.893 140 E CA -0.507 55.977 56.400 0.139 0.000 0.761 140 E CB 2.455 32.222 29.700 0.112 0.000 1.133 140 E HN 0.265 nan 8.360 nan 0.000 0.409 141 L N 2.276 123.594 121.223 0.157 0.000 2.371 141 L HA 0.608 4.954 4.340 0.010 0.000 0.272 141 L C 0.725 177.695 176.870 0.166 0.000 1.124 141 L CA -0.059 54.877 54.840 0.160 0.000 0.816 141 L CB 0.826 42.963 42.059 0.129 0.000 1.129 141 L HN 0.697 nan 8.230 nan 0.000 0.448 142 G N 0.605 109.514 108.800 0.181 0.000 2.548 142 G HA2 0.611 4.577 3.960 0.010 0.000 0.301 142 G HA3 0.611 4.577 3.960 0.010 0.000 0.301 142 G C -1.243 173.741 174.900 0.140 0.000 1.349 142 G CA -0.076 45.112 45.100 0.146 0.000 0.792 142 G HN 0.591 nan 8.290 nan 0.000 0.481 143 T N -2.178 112.426 114.554 0.083 0.000 2.883 143 T HA 0.781 5.137 4.350 0.010 0.000 0.296 143 T C -1.466 173.329 174.700 0.158 0.000 1.117 143 T CA -0.580 61.590 62.100 0.117 0.000 1.006 143 T CB 2.950 71.855 68.868 0.061 0.000 1.191 143 T HN 0.753 nan 8.240 nan 0.000 0.508 144 D N -0.413 120.092 120.400 0.174 0.000 2.738 144 D HA 0.310 4.957 4.640 0.010 0.000 0.308 144 D C -1.197 175.191 176.300 0.146 0.000 1.311 144 D CA -0.667 53.447 54.000 0.190 0.000 0.799 144 D CB 1.487 42.469 40.800 0.304 0.000 1.332 144 D HN 0.702 nan 8.370 nan 0.000 0.441 145 L N 1.034 122.333 121.223 0.127 0.000 2.331 145 L HA 0.533 4.879 4.340 0.010 0.000 0.278 145 L C -0.172 176.762 176.870 0.107 0.000 1.106 145 L CA -0.634 54.266 54.840 0.101 0.000 0.824 145 L CB 1.211 43.316 42.059 0.077 0.000 1.142 145 L HN 0.091 nan 8.230 nan 0.000 0.443 146 V N 2.152 122.139 119.914 0.123 0.000 2.735 146 V HA 0.587 4.714 4.120 0.010 0.000 0.310 146 V C -0.241 175.913 176.094 0.100 0.000 1.061 146 V CA -0.419 61.957 62.300 0.126 0.000 0.913 146 V CB 2.097 34.046 31.823 0.210 0.000 1.005 146 V HN 0.848 nan 8.190 nan 0.000 0.428 147 S N 3.589 119.316 115.700 0.044 0.000 2.627 147 S HA 0.744 5.221 4.470 0.010 0.000 0.283 147 S C -0.884 173.705 174.600 -0.018 0.000 1.127 147 S CA -0.595 57.622 58.200 0.027 0.000 0.863 147 S CB 2.046 65.254 63.200 0.014 0.000 1.121 147 S HN 0.552 nan 8.310 nan 0.000 0.479 148 I N 2.391 122.953 120.570 -0.013 0.000 2.420 148 I HA 0.281 4.457 4.170 0.010 0.000 0.282 148 I C -2.094 173.994 176.117 -0.048 0.000 1.019 148 I CA -2.184 59.095 61.300 -0.035 0.000 1.130 148 I CB 1.984 39.973 38.000 -0.018 0.000 1.262 148 I HN 0.380 nan 8.210 nan 0.000 0.454 149 P HA -0.191 nan 4.420 nan 0.000 0.216 149 P C 0.436 177.509 177.300 -0.378 0.000 1.157 149 P CA 1.564 64.505 63.100 -0.265 0.000 0.880 149 P CB 0.071 31.566 31.700 -0.342 0.000 0.791 150 H N -1.195 117.893 119.070 0.030 0.000 2.498 150 H HA 0.516 5.078 4.556 0.010 0.000 0.239 150 H C 0.926 176.278 175.328 0.041 0.000 1.586 150 H CA 0.080 56.150 56.048 0.036 0.000 1.164 150 H CB -0.194 29.588 29.762 0.032 0.000 1.597 150 H HN 0.128 nan 8.280 nan 0.000 0.516 151 G N 1.054 109.903 108.800 0.082 0.000 2.976 151 G HA2 0.256 4.222 3.960 0.010 0.000 0.276 151 G HA3 0.256 4.222 3.960 0.010 0.000 0.276 151 G C -2.762 172.188 174.900 0.084 0.000 1.207 151 G CA -1.080 44.071 45.100 0.085 0.000 0.803 151 G HN -0.016 nan 8.290 nan 0.000 0.572 152 P HA 0.150 nan 4.420 nan 0.000 0.275 152 P C -0.773 176.556 177.300 0.049 0.000 1.227 152 P CA -0.256 62.889 63.100 0.076 0.000 0.781 152 P CB 0.903 32.639 31.700 0.061 0.000 0.906 153 N N 2.071 120.800 118.700 0.047 0.000 3.178 153 N HA 0.168 4.914 4.740 0.010 0.000 0.300 153 N C 0.079 175.603 175.510 0.024 0.000 1.242 153 N CA 0.139 53.206 53.050 0.029 0.000 1.192 153 N CB -0.195 38.309 38.487 0.028 0.000 1.463 153 N HN 0.312 nan 8.380 nan 0.000 0.539 154 V N -2.309 117.617 119.914 0.019 0.000 3.114 154 V HA 0.674 4.800 4.120 0.010 0.000 0.308 154 V C -0.142 175.957 176.094 0.009 0.000 1.168 154 V CA -0.690 61.616 62.300 0.010 0.000 1.015 154 V CB 2.234 34.054 31.823 -0.005 0.000 1.050 154 V HN 0.026 nan 8.190 nan 0.000 0.433 155 T N 2.425 116.982 114.554 0.005 0.000 2.848 155 T HA 0.774 5.130 4.350 0.010 0.000 0.285 155 T C -0.480 174.220 174.700 -0.000 0.000 0.995 155 T CA -0.310 61.800 62.100 0.016 0.000 0.970 155 T CB 1.436 70.317 68.868 0.022 0.000 0.976 155 T HN 1.576 nan 8.240 nan 0.000 0.441 156 V N 1.187 121.106 119.914 0.008 0.000 2.962 156 V HA 0.733 4.859 4.120 0.010 0.000 0.313 156 V C -0.410 175.694 176.094 0.018 0.000 1.099 156 V CA -1.537 60.745 62.300 -0.030 0.000 0.971 156 V CB 1.999 33.739 31.823 -0.138 0.000 1.028 156 V HN 0.845 nan 8.190 nan 0.000 0.430 157 R N 1.971 122.472 120.500 0.001 0.000 2.221 157 R HA 0.784 5.130 4.340 0.010 0.000 0.327 157 R C -0.317 176.010 176.300 0.045 0.000 1.033 157 R CA 0.335 56.459 56.100 0.039 0.000 0.887 157 R CB 0.905 31.222 30.300 0.028 0.000 1.057 157 R HN 1.259 nan 8.270 nan 0.000 0.455 158 A N 4.168 127.062 122.820 0.122 0.000 2.469 158 A HA 0.424 4.750 4.320 0.010 0.000 0.299 158 A C -1.056 176.657 177.584 0.215 0.000 1.098 158 A CA -1.081 51.060 52.037 0.173 0.000 0.737 158 A CB 1.334 20.529 19.000 0.326 0.000 1.312 158 A HN 0.794 nan 8.150 nan 0.000 0.414 159 N N 0.420 119.247 118.700 0.211 0.000 2.492 159 N HA 0.377 5.123 4.740 0.010 0.000 0.260 159 N C -0.861 174.808 175.510 0.265 0.000 1.215 159 N CA 0.659 53.831 53.050 0.203 0.000 0.923 159 N CB 0.636 39.225 38.487 0.171 0.000 1.092 159 N HN 0.522 nan 8.380 nan 0.000 0.448 160 I N 0.722 121.396 120.570 0.172 0.000 2.534 160 I HA 0.302 4.478 4.170 0.010 0.000 0.288 160 I C -0.441 175.708 176.117 0.053 0.000 1.077 160 I CA -0.989 60.318 61.300 0.012 0.000 1.051 160 I CB 1.965 39.916 38.000 -0.082 0.000 1.234 160 I HN 0.372 nan 8.210 nan 0.000 0.425 161 A N 4.969 127.775 122.820 -0.022 0.000 2.269 161 A HA 0.771 5.097 4.320 0.010 0.000 0.302 161 A C 0.216 177.809 177.584 0.014 0.000 1.266 161 A CA -0.426 51.660 52.037 0.082 0.000 0.894 161 A CB 0.585 19.700 19.000 0.191 0.000 1.147 161 A HN 0.803 nan 8.150 nan 0.000 0.537 162 A N 4.053 126.946 122.820 0.121 0.000 2.343 162 A HA 0.529 4.856 4.320 0.010 0.000 0.305 162 A C 0.124 177.766 177.584 0.096 0.000 1.308 162 A CA -0.316 51.793 52.037 0.121 0.000 0.949 162 A CB -0.437 18.632 19.000 0.115 0.000 1.148 162 A HN 0.770 nan 8.150 nan 0.000 0.545 163 I N 3.502 124.107 120.570 0.059 0.000 2.505 163 I HA 0.047 4.223 4.170 0.010 0.000 0.287 163 I C 1.522 177.697 176.117 0.097 0.000 1.104 163 I CA 0.375 61.728 61.300 0.088 0.000 1.387 163 I CB 0.953 38.959 38.000 0.010 0.000 1.404 163 I HN 0.841 nan 8.210 nan 0.000 0.528 164 T N 1.172 115.787 114.554 0.102 0.000 2.990 164 T HA 0.290 4.646 4.350 0.010 0.000 0.250 164 T C 0.440 175.185 174.700 0.076 0.000 1.041 164 T CA -0.111 62.023 62.100 0.057 0.000 1.010 164 T CB 0.288 69.178 68.868 0.037 0.000 1.003 164 T HN 0.585 nan 8.240 nan 0.000 0.499 165 E N 1.006 121.276 120.200 0.118 0.000 2.335 165 E HA 0.567 4.923 4.350 0.010 0.000 0.280 165 E C -1.474 175.217 176.600 0.151 0.000 0.918 165 E CA -0.788 55.686 56.400 0.123 0.000 0.765 165 E CB 2.394 32.144 29.700 0.084 0.000 1.218 165 E HN 0.382 nan 8.360 nan 0.000 0.425 166 S N 1.338 117.143 115.700 0.176 0.000 2.570 166 S HA 0.621 5.097 4.470 0.010 0.000 0.270 166 S C -1.644 173.068 174.600 0.188 0.000 1.149 166 S CA -1.000 57.299 58.200 0.165 0.000 0.837 166 S CB 2.302 65.560 63.200 0.096 0.000 1.124 166 S HN 0.444 nan 8.310 nan 0.000 0.465 167 D N 0.467 120.970 120.400 0.171 0.000 2.686 167 D HA 0.400 5.046 4.640 0.010 0.000 0.249 167 D C -0.858 175.550 176.300 0.180 0.000 1.260 167 D CA -0.383 53.703 54.000 0.143 0.000 0.910 167 D CB 0.846 41.685 40.800 0.065 0.000 1.323 167 D HN 0.726 nan 8.370 nan 0.000 0.561 168 K N 2.278 122.810 120.400 0.219 0.000 3.071 168 K HA -0.249 4.078 4.320 0.010 0.000 0.265 168 K C -0.067 176.750 176.600 0.361 0.000 1.060 168 K CA 0.532 56.967 56.287 0.246 0.000 0.767 168 K CB -1.428 31.176 32.500 0.173 0.000 1.241 168 K HN 0.447 nan 8.250 nan 0.000 0.486 169 F N 0.145 120.184 119.950 0.149 0.000 2.485 169 F HA 0.275 4.810 4.527 0.013 0.000 0.274 169 F C 0.613 176.370 175.800 -0.072 0.000 0.963 169 F CA -0.019 58.013 58.000 0.054 0.000 1.169 169 F CB 0.325 39.218 39.000 -0.179 0.000 1.145 169 F HN -0.046 nan 8.300 nan 0.000 0.682 170 F N 2.635 122.679 119.950 0.157 0.000 2.538 170 F HA 0.216 4.748 4.527 0.008 0.000 0.371 170 F C 0.026 175.800 175.800 -0.043 0.000 1.087 170 F CA 0.054 57.946 58.000 -0.180 0.000 1.250 170 F CB 0.094 38.914 39.000 -0.300 0.000 1.110 170 F HN -0.185 nan 8.300 nan 0.000 0.570 171 I N 3.362 123.799 120.570 -0.221 0.000 2.339 171 I HA 0.115 4.291 4.170 0.010 0.000 0.290 171 I C 0.152 176.038 176.117 -0.385 0.000 0.994 171 I CA -0.595 60.581 61.300 -0.207 0.000 1.191 171 I CB 1.222 39.059 38.000 -0.272 0.000 1.343 171 I HN 0.617 nan 8.210 nan 0.000 0.458 172 N N 4.979 123.248 118.700 -0.717 0.000 2.411 172 N HA 0.025 4.771 4.740 0.010 0.000 0.265 172 N C 1.037 176.260 175.510 -0.478 0.000 1.266 172 N CA 0.979 53.433 53.050 -0.993 0.000 0.889 172 N CB 0.453 38.021 38.487 -1.532 0.000 1.069 172 N HN 0.998 nan 8.380 nan 0.000 0.476 173 G N 1.870 110.466 108.800 -0.340 0.000 2.159 173 G HA2 -0.335 3.631 3.960 0.010 0.000 0.256 173 G HA3 -0.335 3.631 3.960 0.010 0.000 0.256 173 G C 0.854 175.632 174.900 -0.205 0.000 0.977 173 G CA 0.561 45.529 45.100 -0.219 0.000 0.652 173 G HN 0.767 nan 8.290 nan 0.000 0.531 174 S N -0.134 115.370 115.700 -0.327 0.000 2.461 174 S HA 0.046 4.522 4.470 0.010 0.000 0.228 174 S C 1.347 175.769 174.600 -0.296 0.000 1.005 174 S CA 1.284 59.281 58.200 -0.339 0.000 0.942 174 S CB -0.167 62.562 63.200 -0.786 0.000 0.776 174 S HN 1.662 nan 8.310 nan 0.000 0.514 175 N N 0.469 118.964 118.700 -0.341 0.000 2.878 175 N HA -0.124 4.622 4.740 0.010 0.000 0.247 175 N C -0.366 174.851 175.510 -0.488 0.000 1.021 175 N CA 1.414 54.287 53.050 -0.295 0.000 0.873 175 N CB -1.886 36.506 38.487 -0.158 0.000 1.128 175 N HN 0.888 nan 8.380 nan 0.000 0.571 176 W N -0.532 120.509 121.300 -0.432 0.000 2.627 176 W HA 0.711 5.376 4.660 0.009 0.000 0.339 176 W C -0.019 176.419 176.519 -0.134 0.000 1.058 176 W CA -0.632 56.490 57.345 -0.371 0.000 1.223 176 W CB 0.681 29.949 29.460 -0.320 0.000 1.389 176 W HN -0.094 nan 8.180 nan 0.000 0.541 177 E N 1.688 122.052 120.200 0.274 0.000 2.583 177 E HA 0.367 4.723 4.350 0.010 0.000 0.213 177 E C 0.520 177.410 176.600 0.482 0.000 0.989 177 E CA 0.002 56.542 56.400 0.233 0.000 0.991 177 E CB 1.276 30.973 29.700 -0.006 0.000 1.040 177 E HN 0.677 nan 8.360 nan 0.000 0.481 178 G N 0.508 109.626 108.800 0.531 0.000 2.495 178 G HA2 0.569 4.535 3.960 0.010 0.000 0.294 178 G HA3 0.569 4.535 3.960 0.010 0.000 0.294 178 G C -1.536 173.404 174.900 0.067 0.000 1.397 178 G CA -0.815 44.480 45.100 0.325 0.000 0.790 178 G HN 0.120 nan 8.290 nan 0.000 0.486 179 I N -2.116 118.433 120.570 -0.035 0.000 2.647 179 I HA 0.832 5.008 4.170 0.010 0.000 0.295 179 I C -1.541 174.561 176.117 -0.025 0.000 1.078 179 I CA -1.326 59.859 61.300 -0.190 0.000 1.048 179 I CB 2.379 40.224 38.000 -0.258 0.000 1.239 179 I HN 0.470 nan 8.210 nan 0.000 0.421 180 L N 5.136 126.290 121.223 -0.115 0.000 2.301 180 L HA 0.672 5.019 4.340 0.010 0.000 0.278 180 L C 0.236 177.019 176.870 -0.145 0.000 1.022 180 L CA 0.072 54.833 54.840 -0.131 0.000 0.854 180 L CB 0.902 42.765 42.059 -0.327 0.000 1.226 180 L HN 0.828 nan 8.230 nan 0.000 0.429 181 G N 5.243 114.013 108.800 -0.050 0.000 2.365 181 G HA2 0.371 4.337 3.960 0.010 0.000 0.293 181 G HA3 0.371 4.337 3.960 0.010 0.000 0.293 181 G C 0.476 175.338 174.900 -0.064 0.000 1.128 181 G CA -0.380 44.693 45.100 -0.045 0.000 0.971 181 G HN 0.741 nan 8.290 nan 0.000 0.422 182 L N 1.953 123.099 121.223 -0.129 0.000 2.607 182 L HA 0.242 4.588 4.340 0.010 0.000 0.228 182 L C 1.935 178.765 176.870 -0.067 0.000 1.123 182 L CA -0.092 54.638 54.840 -0.182 0.000 0.890 182 L CB -0.083 41.675 42.059 -0.501 0.000 1.103 182 L HN 0.583 nan 8.230 nan 0.000 0.468 183 A N -0.838 121.924 122.820 -0.097 0.000 2.336 183 A HA 0.379 4.705 4.320 0.010 0.000 0.278 183 A C -0.611 176.740 177.584 -0.389 0.000 1.371 183 A CA -0.174 51.637 52.037 -0.377 0.000 0.842 183 A CB -0.034 18.795 19.000 -0.285 0.000 1.363 183 A HN 0.087 nan 8.150 nan 0.000 0.517 184 Y N -1.634 118.546 120.300 -0.199 0.000 2.300 184 Y HA 0.404 4.960 4.550 0.010 0.000 0.328 184 Y C 1.648 177.529 175.900 -0.031 0.000 1.270 184 Y CA 0.247 58.302 58.100 -0.075 0.000 1.352 184 Y CB 0.817 39.240 38.460 -0.061 0.000 1.286 184 Y HN 0.648 nan 8.280 nan 0.000 0.536 185 A N 0.764 123.696 122.820 0.188 0.000 2.024 185 A HA -0.240 4.086 4.320 0.010 0.000 0.220 185 A C 1.994 179.634 177.584 0.093 0.000 1.164 185 A CA 1.880 53.986 52.037 0.115 0.000 0.643 185 A CB -0.763 18.301 19.000 0.106 0.000 0.806 185 A HN 0.960 nan 8.150 nan 0.000 0.451 186 E N 0.192 120.459 120.200 0.112 0.000 2.209 186 E HA -0.184 4.172 4.350 0.010 0.000 0.196 186 E C 1.495 178.144 176.600 0.080 0.000 0.993 186 E CA 1.507 57.963 56.400 0.093 0.000 0.819 186 E CB -0.237 29.532 29.700 0.115 0.000 0.745 186 E HN 0.852 nan 8.360 nan 0.000 0.477 187 I N -2.695 117.893 120.570 0.030 0.000 3.941 187 I HA 0.410 4.586 4.170 0.010 0.000 0.335 187 I C 0.475 176.583 176.117 -0.015 0.000 1.402 187 I CA -0.619 60.655 61.300 -0.044 0.000 1.112 187 I CB 0.451 38.269 38.000 -0.302 0.000 1.043 187 I HN -0.106 nan 8.210 nan 0.000 0.395 188 A N 2.011 124.849 122.820 0.029 0.000 2.407 188 A HA 0.584 4.910 4.320 0.010 0.000 0.248 188 A C 0.086 177.704 177.584 0.056 0.000 1.082 188 A CA -0.272 51.802 52.037 0.061 0.000 0.785 188 A CB 0.399 19.447 19.000 0.080 0.000 1.020 188 A HN 0.353 nan 8.150 nan 0.000 0.489 189 R N 1.598 122.140 120.500 0.070 0.000 2.604 189 R HA 0.369 4.715 4.340 0.010 0.000 0.287 189 R C -2.325 174.009 176.300 0.057 0.000 0.970 189 R CA -2.245 53.871 56.100 0.028 0.000 0.946 189 R CB 0.618 30.884 30.300 -0.056 0.000 1.127 189 R HN 0.393 nan 8.270 nan 0.000 0.473 190 P HA -0.088 nan 4.420 nan 0.000 0.223 190 P C -0.735 176.580 177.300 0.024 0.000 1.151 190 P CA 1.171 64.281 63.100 0.016 0.000 0.787 190 P CB 0.416 32.132 31.700 0.026 0.000 0.788 191 D N -4.197 116.225 120.400 0.037 0.000 2.713 191 D HA 0.056 4.702 4.640 0.010 0.000 0.306 191 D C -0.379 175.949 176.300 0.046 0.000 1.299 191 D CA -0.699 53.323 54.000 0.037 0.000 0.823 191 D CB -0.269 40.550 40.800 0.032 0.000 1.353 191 D HN -0.271 nan 8.370 nan 0.000 0.447 192 D N -0.731 119.695 120.400 0.043 0.000 2.392 192 D HA -0.112 4.534 4.640 0.010 0.000 0.228 192 D C 1.250 177.579 176.300 0.048 0.000 1.003 192 D CA 0.971 55.001 54.000 0.049 0.000 0.917 192 D CB -0.434 40.392 40.800 0.044 0.000 0.890 192 D HN 0.302 nan 8.370 nan 0.000 0.532 193 S N -0.763 114.964 115.700 0.044 0.000 2.527 193 S HA 0.011 4.487 4.470 0.010 0.000 0.222 193 S C 0.773 175.403 174.600 0.050 0.000 0.985 193 S CA -0.593 57.631 58.200 0.041 0.000 0.921 193 S CB -0.380 62.840 63.200 0.034 0.000 0.772 193 S HN 0.226 nan 8.310 nan 0.000 0.529 194 L N 3.328 124.589 121.223 0.063 0.000 2.302 194 L HA 0.393 4.739 4.340 0.010 0.000 0.285 194 L C 0.124 177.045 176.870 0.084 0.000 1.090 194 L CA -0.381 54.506 54.840 0.078 0.000 0.866 194 L CB 0.224 42.340 42.059 0.096 0.000 1.244 194 L HN 0.262 nan 8.230 nan 0.000 0.435 195 E N 6.405 126.649 120.200 0.073 0.000 2.493 195 E HA 0.069 4.425 4.350 0.010 0.000 0.255 195 E C -2.137 174.516 176.600 0.088 0.000 0.999 195 E CA -1.355 55.085 56.400 0.067 0.000 0.934 195 E CB 0.573 30.297 29.700 0.040 0.000 0.940 195 E HN 0.454 nan 8.360 nan 0.000 0.473 196 P HA -0.057 nan 4.420 nan 0.000 0.269 196 P C -0.054 177.312 177.300 0.111 0.000 1.215 196 P CA -0.088 63.084 63.100 0.120 0.000 0.780 196 P CB 0.362 32.120 31.700 0.097 0.000 0.898 197 F N 2.443 122.398 119.950 0.009 0.000 2.091 197 F HA -0.241 4.291 4.527 0.008 0.000 0.299 197 F C 1.849 177.609 175.800 -0.067 0.000 1.103 197 F CA 1.596 59.553 58.000 -0.071 0.000 1.228 197 F CB -0.631 38.229 39.000 -0.233 0.000 0.984 197 F HN 0.256 nan 8.300 nan 0.000 0.477 198 F N 1.095 120.943 119.950 -0.171 0.000 2.259 198 F HA -0.107 4.426 4.527 0.010 0.000 0.298 198 F C 1.923 177.583 175.800 -0.233 0.000 1.088 198 F CA 1.698 59.542 58.000 -0.260 0.000 1.358 198 F CB -0.501 38.442 39.000 -0.095 0.000 1.040 198 F HN -0.045 nan 8.300 nan 0.000 0.505 199 D N -0.645 119.753 120.400 -0.005 0.000 2.117 199 D HA -0.157 4.489 4.640 0.010 0.000 0.197 199 D C 2.420 178.621 176.300 -0.165 0.000 0.987 199 D CA 1.611 55.599 54.000 -0.020 0.000 0.829 199 D CB -0.424 40.402 40.800 0.043 0.000 0.961 199 D HN 0.148 nan 8.370 nan 0.000 0.460 200 S N 0.253 115.808 115.700 -0.242 0.000 2.368 200 S HA -0.116 4.360 4.470 0.010 0.000 0.225 200 S C 1.795 176.158 174.600 -0.395 0.000 1.030 200 S CA 0.359 58.396 58.200 -0.272 0.000 0.999 200 S CB -0.325 62.725 63.200 -0.251 0.000 0.844 200 S HN 0.173 nan 8.310 nan 0.000 0.459 201 L N 2.043 122.866 121.223 -0.666 0.000 2.012 201 L HA -0.076 4.270 4.340 0.010 0.000 0.210 201 L C 2.188 178.770 176.870 -0.480 0.000 1.073 201 L CA 1.737 56.161 54.840 -0.692 0.000 0.748 201 L CB -0.759 40.679 42.059 -1.035 0.000 0.891 201 L HN 0.148 nan 8.230 nan 0.000 0.431 202 V N -0.253 119.379 119.914 -0.469 0.000 2.427 202 V HA -0.263 3.863 4.120 0.010 0.000 0.248 202 V C 2.613 178.591 176.094 -0.194 0.000 1.051 202 V CA 1.982 64.110 62.300 -0.286 0.000 1.048 202 V CB -0.726 30.994 31.823 -0.172 0.000 0.666 202 V HN 0.535 nan 8.190 nan 0.000 0.456 203 K N -0.125 120.169 120.400 -0.177 0.000 2.148 203 K HA -0.174 4.152 4.320 0.010 0.000 0.204 203 K C 2.044 178.552 176.600 -0.153 0.000 1.050 203 K CA 1.435 57.642 56.287 -0.132 0.000 0.942 203 K CB -0.001 32.440 32.500 -0.099 0.000 0.724 203 K HN 0.527 nan 8.250 nan 0.000 0.446 204 Q N -0.033 119.659 119.800 -0.180 0.000 2.408 204 Q HA 0.014 4.360 4.340 0.010 0.000 0.205 204 Q C 0.465 176.351 176.000 -0.189 0.000 0.919 204 Q CA 0.759 56.463 55.803 -0.165 0.000 0.932 204 Q CB 1.024 29.674 28.738 -0.146 0.000 1.058 204 Q HN 0.384 nan 8.270 nan 0.000 0.517 205 T N -4.004 110.415 114.554 -0.225 0.000 2.645 205 T HA 0.276 4.632 4.350 0.010 0.000 0.273 205 T C -0.038 174.474 174.700 -0.314 0.000 0.960 205 T CA -0.733 61.235 62.100 -0.220 0.000 1.051 205 T CB 0.734 69.530 68.868 -0.120 0.000 1.366 205 T HN 0.021 nan 8.240 nan 0.000 0.536 206 H N -1.054 117.991 119.070 -0.041 0.000 2.549 206 H HA 0.497 5.059 4.556 0.011 0.000 0.279 206 H C 0.230 175.551 175.328 -0.012 0.000 1.018 206 H CA -0.247 55.789 56.048 -0.019 0.000 1.175 206 H CB -0.039 29.722 29.762 -0.002 0.000 1.485 206 H HN 0.256 nan 8.280 nan 0.000 0.543 207 V N 3.162 123.092 119.914 0.027 0.000 2.540 207 V HA 0.014 4.140 4.120 0.010 0.000 0.297 207 V C -1.762 174.347 176.094 0.024 0.000 1.024 207 V CA -1.300 61.009 62.300 0.015 0.000 1.105 207 V CB 0.579 32.352 31.823 -0.083 0.000 0.938 207 V HN 0.185 nan 8.190 nan 0.000 0.482 208 P HA 0.005 nan 4.420 nan 0.000 0.266 208 P C -0.013 177.385 177.300 0.164 0.000 1.195 208 P CA 0.002 63.169 63.100 0.111 0.000 0.768 208 P CB 0.263 32.037 31.700 0.124 0.000 0.838 209 N N 3.645 122.453 118.700 0.179 0.000 2.971 209 N HA 0.199 4.945 4.740 0.010 0.000 0.294 209 N C -1.019 174.675 175.510 0.306 0.000 1.210 209 N CA 0.309 53.548 53.050 0.314 0.000 1.157 209 N CB -1.075 37.548 38.487 0.227 0.000 1.450 209 N HN 0.305 nan 8.380 nan 0.000 0.527 210 L N 1.857 123.302 121.223 0.371 0.000 2.643 210 L HA 0.550 4.896 4.340 0.010 0.000 0.256 210 L C -1.835 175.147 176.870 0.185 0.000 0.931 210 L CA -0.899 54.017 54.840 0.126 0.000 0.895 210 L CB 0.956 43.033 42.059 0.030 0.000 1.430 210 L HN 0.169 nan 8.230 nan 0.000 0.419 211 F N 1.365 121.235 119.950 -0.132 0.000 2.643 211 F HA 0.921 5.455 4.527 0.011 0.000 0.314 211 F C -0.982 174.735 175.800 -0.139 0.000 1.096 211 F CA -0.529 57.384 58.000 -0.145 0.000 0.953 211 F CB 1.776 40.628 39.000 -0.247 0.000 1.345 211 F HN 0.462 nan 8.300 nan 0.000 0.468 212 S N 1.577 117.278 115.700 0.002 0.000 2.549 212 S HA 0.849 5.325 4.470 0.010 0.000 0.280 212 S C -1.649 172.989 174.600 0.063 0.000 1.109 212 S CA -0.820 57.286 58.200 -0.158 0.000 0.905 212 S CB 1.771 64.723 63.200 -0.413 0.000 1.081 212 S HN 0.875 nan 8.310 nan 0.000 0.477 213 L N 1.981 123.222 121.223 0.030 0.000 2.356 213 L HA 0.580 4.926 4.340 0.010 0.000 0.277 213 L C -0.415 176.556 176.870 0.168 0.000 0.996 213 L CA -0.442 54.467 54.840 0.116 0.000 0.822 213 L CB 2.079 44.203 42.059 0.108 0.000 1.256 213 L HN 0.806 nan 8.230 nan 0.000 0.413 214 Q N 4.668 124.570 119.800 0.171 0.000 2.413 214 Q HA 0.493 4.839 4.340 0.010 0.000 0.258 214 Q C -1.618 174.331 176.000 -0.085 0.000 1.037 214 Q CA -0.535 55.346 55.803 0.129 0.000 0.764 214 Q CB 1.199 29.982 28.738 0.074 0.000 1.217 214 Q HN 0.619 nan 8.270 nan 0.000 0.490 215 L N 3.357 124.465 121.223 -0.192 0.000 2.275 215 L HA 0.470 4.816 4.340 0.010 0.000 0.288 215 L C -0.641 176.024 176.870 -0.341 0.000 1.046 215 L CA -0.856 53.657 54.840 -0.544 0.000 0.805 215 L CB 1.256 42.866 42.059 -0.750 0.000 1.193 215 L HN 0.674 nan 8.230 nan 0.000 0.426 216 c N 3.248 121.687 118.600 -0.267 0.000 2.239 216 c HA 0.501 5.077 4.570 0.010 0.000 0.323 216 c C 1.062 175.187 174.090 0.058 0.000 1.205 216 c CA -0.961 55.331 56.329 -0.062 0.000 1.584 216 c CB 0.091 42.579 42.510 -0.037 0.000 2.201 216 c HN 0.926 nan 8.230 nan 0.000 0.475 217 G N 1.803 110.627 108.800 0.039 0.000 2.432 217 G HA2 0.454 4.420 3.960 0.010 0.000 0.257 217 G HA3 0.454 4.420 3.960 0.010 0.000 0.257 217 G C 0.787 175.626 174.900 -0.101 0.000 1.238 217 G CA 0.223 45.345 45.100 0.037 0.000 0.838 217 G HN 0.958 nan 8.290 nan 0.000 0.547 218 A N 0.872 123.550 122.820 -0.236 0.000 2.067 218 A HA 0.422 4.748 4.320 0.010 0.000 0.217 218 A C 2.148 179.354 177.584 -0.630 0.000 1.156 218 A CA 1.553 53.262 52.037 -0.545 0.000 0.683 218 A CB -0.432 18.024 19.000 -0.906 0.000 0.808 218 A HN 2.302 nan 8.150 nan 0.000 0.455 219 G N -2.232 106.371 108.800 -0.330 0.000 2.176 219 G HA2 -0.213 3.753 3.960 0.010 0.000 0.253 219 G HA3 -0.213 3.753 3.960 0.010 0.000 0.253 219 G C 0.113 175.107 174.900 0.157 0.000 0.979 219 G CA 0.499 45.567 45.100 -0.053 0.000 0.641 219 G HN 1.520 nan 8.290 nan 0.000 0.530 220 F N -2.577 117.423 119.950 0.083 0.000 2.713 220 F HA 0.776 5.310 4.527 0.010 0.000 0.311 220 F C -3.000 172.811 175.800 0.019 0.000 1.141 220 F CA -2.919 55.112 58.000 0.051 0.000 0.939 220 F CB 0.220 39.246 39.000 0.044 0.000 1.325 220 F HN -0.060 nan 8.300 nan 0.000 0.453 221 P HA 0.338 nan 4.420 nan 0.000 0.268 221 P C -1.119 176.271 177.300 0.149 0.000 1.205 221 P CA 0.102 63.261 63.100 0.098 0.000 0.771 221 P CB 0.664 32.408 31.700 0.074 0.000 0.858 222 L N 3.324 124.578 121.223 0.052 0.000 2.325 222 L HA 0.382 4.728 4.340 0.010 0.000 0.281 222 L C 0.755 177.648 176.870 0.038 0.000 1.004 222 L CA -0.978 53.898 54.840 0.060 0.000 0.823 222 L CB 1.337 43.395 42.059 -0.000 0.000 1.236 222 L HN 0.410 nan 8.230 nan 0.000 0.415 223 N N 1.492 120.220 118.700 0.047 0.000 2.294 223 N HA -0.028 4.718 4.740 0.010 0.000 0.248 223 N C 0.658 176.175 175.510 0.012 0.000 1.300 223 N CA -0.379 52.684 53.050 0.022 0.000 0.925 223 N CB 0.406 38.906 38.487 0.021 0.000 1.188 223 N HN 0.636 nan 8.380 nan 0.000 0.512 224 Q N -0.697 119.102 119.800 -0.002 0.000 2.135 224 Q HA -0.153 4.193 4.340 0.010 0.000 0.204 224 Q C 1.219 177.221 176.000 0.003 0.000 0.981 224 Q CA 1.805 57.604 55.803 -0.008 0.000 0.856 224 Q CB -0.129 28.595 28.738 -0.024 0.000 0.902 224 Q HN 0.731 nan 8.270 nan 0.000 0.425 225 S N 0.488 116.192 115.700 0.006 0.000 2.387 225 S HA -0.099 4.377 4.470 0.010 0.000 0.226 225 S C 1.531 176.145 174.600 0.023 0.000 1.026 225 S CA 1.115 59.321 58.200 0.010 0.000 0.972 225 S CB -0.077 63.127 63.200 0.007 0.000 0.814 225 S HN 0.435 nan 8.310 nan 0.000 0.477 226 E N 0.590 120.809 120.200 0.030 0.000 2.072 226 E HA -0.059 4.297 4.350 0.010 0.000 0.191 226 E C 2.021 178.644 176.600 0.038 0.000 0.985 226 E CA 0.915 57.342 56.400 0.044 0.000 0.801 226 E CB -0.217 29.524 29.700 0.069 0.000 0.750 226 E HN 0.261 nan 8.360 nan 0.000 0.452 227 V N 1.216 121.148 119.914 0.029 0.000 2.970 227 V HA -0.126 4.000 4.120 0.010 0.000 0.260 227 V C 1.701 177.824 176.094 0.049 0.000 1.100 227 V CA 1.094 63.408 62.300 0.023 0.000 1.122 227 V CB -0.155 31.676 31.823 0.013 0.000 0.721 227 V HN 0.224 nan 8.190 nan 0.000 0.483 228 L N -0.251 121.005 121.223 0.055 0.000 2.375 228 L HA 0.204 4.550 4.340 0.010 0.000 0.215 228 L C 2.340 179.246 176.870 0.059 0.000 1.108 228 L CA 1.065 55.952 54.840 0.079 0.000 0.830 228 L CB -0.422 41.674 42.059 0.062 0.000 0.959 228 L HN 0.370 nan 8.230 nan 0.000 0.457 229 A N -1.523 121.320 122.820 0.039 0.000 2.303 229 A HA 0.123 4.449 4.320 0.010 0.000 0.217 229 A C 1.119 178.715 177.584 0.020 0.000 1.205 229 A CA 0.016 52.070 52.037 0.029 0.000 0.875 229 A CB 0.148 19.164 19.000 0.026 0.000 0.910 229 A HN 0.195 nan 8.150 nan 0.000 0.501 230 S N 0.068 115.779 115.700 0.018 0.000 2.554 230 S HA 0.472 4.948 4.470 0.010 0.000 0.278 230 S C -0.178 174.416 174.600 -0.011 0.000 1.242 230 S CA -0.382 57.823 58.200 0.009 0.000 1.051 230 S CB 0.907 64.114 63.200 0.012 0.000 0.986 230 S HN 0.196 nan 8.310 nan 0.000 0.502 231 V N 4.890 124.796 119.914 -0.013 0.000 2.470 231 V HA 0.341 4.467 4.120 0.010 0.000 0.276 231 V C 1.441 177.530 176.094 -0.007 0.000 1.040 231 V CA 0.437 62.721 62.300 -0.026 0.000 1.008 231 V CB 0.862 32.668 31.823 -0.028 0.000 0.990 231 V HN 1.096 nan 8.190 nan 0.000 0.477 232 G N 2.780 111.584 108.800 0.005 0.000 3.126 232 G HA2 0.574 4.540 3.960 0.010 0.000 0.224 232 G HA3 0.574 4.540 3.960 0.010 0.000 0.224 232 G C 0.519 175.465 174.900 0.077 0.000 1.142 232 G CA 0.519 45.697 45.100 0.129 0.000 0.759 232 G HN 1.296 nan 8.290 nan 0.000 0.550 233 G N -0.937 107.853 108.800 -0.017 0.000 2.340 233 G HA2 0.362 4.328 3.960 0.010 0.000 0.282 233 G HA3 0.362 4.328 3.960 0.010 0.000 0.282 233 G C -1.208 173.662 174.900 -0.050 0.000 1.312 233 G CA -0.196 44.863 45.100 -0.069 0.000 0.942 233 G HN 0.676 nan 8.290 nan 0.000 0.495 234 S N -0.375 115.302 115.700 -0.038 0.000 2.547 234 S HA 0.707 5.183 4.470 0.010 0.000 0.281 234 S C -0.475 174.144 174.600 0.031 0.000 1.118 234 S CA -0.438 57.762 58.200 0.000 0.000 0.947 234 S CB 1.714 64.922 63.200 0.013 0.000 1.053 234 S HN 0.890 nan 8.310 nan 0.000 0.482 235 M N 4.645 124.263 119.600 0.030 0.000 2.043 235 M HA 0.488 4.974 4.480 0.010 0.000 0.322 235 M C -1.773 174.562 176.300 0.058 0.000 0.962 235 M CA -0.674 54.652 55.300 0.042 0.000 0.927 235 M CB 0.236 32.828 32.600 -0.014 0.000 1.466 235 M HN 0.449 nan 8.290 nan 0.000 0.412 236 I N 6.403 127.016 120.570 0.072 0.000 2.304 236 I HA 0.286 4.462 4.170 0.010 0.000 0.291 236 I C -0.131 175.986 176.117 -0.001 0.000 1.018 236 I CA -0.509 60.780 61.300 -0.018 0.000 1.260 236 I CB 0.634 38.565 38.000 -0.115 0.000 1.390 236 I HN 0.603 nan 8.210 nan 0.000 0.475 237 I N 5.409 125.995 120.570 0.027 0.000 2.312 237 I HA 0.317 4.493 4.170 0.010 0.000 0.291 237 I C 1.232 177.390 176.117 0.069 0.000 1.031 237 I CA 0.035 61.423 61.300 0.146 0.000 1.293 237 I CB 0.540 38.633 38.000 0.156 0.000 1.403 237 I HN 0.890 nan 8.210 nan 0.000 0.484 238 G N 4.391 113.278 108.800 0.144 0.000 2.141 238 G HA2 -0.090 3.876 3.960 0.010 0.000 0.242 238 G HA3 -0.090 3.876 3.960 0.010 0.000 0.242 238 G C 0.364 175.230 174.900 -0.056 0.000 0.982 238 G CA -0.050 45.106 45.100 0.093 0.000 0.662 238 G HN 1.194 nan 8.290 nan 0.000 0.527 239 G N -1.303 107.316 108.800 -0.302 0.000 2.488 239 G HA2 0.612 4.578 3.960 0.010 0.000 0.301 239 G HA3 0.612 4.578 3.960 0.010 0.000 0.301 239 G C -1.429 173.213 174.900 -0.431 0.000 1.339 239 G CA -0.531 44.293 45.100 -0.460 0.000 0.803 239 G HN 0.746 nan 8.290 nan 0.000 0.482 240 I N 1.231 121.673 120.570 -0.214 0.000 2.389 240 I HA 0.303 4.479 4.170 0.010 0.000 0.288 240 I C -1.169 174.967 176.117 0.031 0.000 0.999 240 I CA -0.648 60.626 61.300 -0.044 0.000 1.129 240 I CB 2.079 40.053 38.000 -0.043 0.000 1.288 240 I HN 0.353 nan 8.210 nan 0.000 0.444 241 D N 5.850 126.338 120.400 0.146 0.000 2.329 241 D HA 0.156 4.802 4.640 0.010 0.000 0.232 241 D C 0.857 177.144 176.300 -0.022 0.000 1.088 241 D CA -0.273 53.815 54.000 0.148 0.000 0.835 241 D CB 0.901 41.809 40.800 0.180 0.000 1.078 241 D HN 0.517 nan 8.370 nan 0.000 0.495 242 H N 1.804 120.976 119.070 0.169 0.000 2.561 242 H HA -0.069 4.493 4.556 0.010 0.000 0.278 242 H C 1.750 176.903 175.328 -0.291 0.000 1.014 242 H CA 0.781 56.796 56.048 -0.055 0.000 1.211 242 H CB 0.270 30.003 29.762 -0.048 0.000 1.365 242 H HN 0.385 nan 8.280 nan 0.000 0.594 243 S N 0.326 115.971 115.700 -0.091 0.000 2.527 243 S HA 0.029 4.505 4.470 0.010 0.000 0.222 243 S C 1.830 176.319 174.600 -0.185 0.000 0.985 243 S CA 0.007 58.130 58.200 -0.128 0.000 0.921 243 S CB -0.373 62.788 63.200 -0.065 0.000 0.772 243 S HN 0.275 nan 8.310 nan 0.000 0.529 244 L N 0.476 121.534 121.223 -0.274 0.000 2.591 244 L HA 0.303 4.649 4.340 0.010 0.000 0.228 244 L C 0.366 177.115 176.870 -0.201 0.000 1.133 244 L CA -0.146 54.479 54.840 -0.358 0.000 0.880 244 L CB -0.454 41.139 42.059 -0.777 0.000 1.033 244 L HN 0.573 nan 8.230 nan 0.000 0.450 245 Y N -2.490 117.695 120.300 -0.192 0.000 2.655 245 Y HA 0.680 5.236 4.550 0.010 0.000 0.336 245 Y C -0.339 175.581 175.900 0.032 0.000 1.154 245 Y CA -1.588 56.499 58.100 -0.022 0.000 1.055 245 Y CB 0.898 39.424 38.460 0.110 0.000 1.295 245 Y HN -0.103 nan 8.280 nan 0.000 0.465 246 T N -0.914 113.753 114.554 0.190 0.000 2.924 246 T HA 0.788 5.144 4.350 0.010 0.000 0.291 246 T C 0.389 175.229 174.700 0.234 0.000 1.045 246 T CA -0.221 61.932 62.100 0.088 0.000 1.015 246 T CB 1.091 70.000 68.868 0.068 0.000 1.103 246 T HN 2.292 nan 8.240 nan 0.000 0.496 247 G N 1.596 110.490 108.800 0.157 0.000 2.598 247 G HA2 -0.066 3.900 3.960 0.010 0.000 0.244 247 G HA3 -0.066 3.900 3.960 0.010 0.000 0.244 247 G C -0.215 174.860 174.900 0.293 0.000 1.302 247 G CA -0.259 44.959 45.100 0.196 0.000 0.903 247 G HN 1.248 nan 8.290 nan 0.000 0.575 248 S N -0.506 115.343 115.700 0.247 0.000 2.608 248 S HA 0.668 5.144 4.470 0.010 0.000 0.291 248 S C 0.412 175.045 174.600 0.054 0.000 1.146 248 S CA -0.587 57.707 58.200 0.157 0.000 1.043 248 S CB 1.424 64.638 63.200 0.023 0.000 1.037 248 S HN 0.641 nan 8.310 nan 0.000 0.520 249 L N 2.133 123.254 121.223 -0.171 0.000 2.290 249 L HA 0.363 4.709 4.340 0.010 0.000 0.284 249 L C -1.106 175.399 176.870 -0.609 0.000 1.078 249 L CA -0.204 54.382 54.840 -0.423 0.000 0.815 249 L CB 0.442 42.160 42.059 -0.568 0.000 1.162 249 L HN 0.633 nan 8.230 nan 0.000 0.435 250 W N 2.756 123.650 121.300 -0.677 0.000 2.587 250 W HA 0.457 5.122 4.660 0.010 0.000 0.324 250 W C -0.716 175.186 176.519 -1.029 0.000 1.040 250 W CA -0.311 56.483 57.345 -0.919 0.000 1.222 250 W CB 1.025 29.611 29.460 -1.458 0.000 1.381 250 W HN 0.201 nan 8.180 nan 0.000 0.483 251 Y N 1.546 121.646 120.300 -0.333 0.000 2.360 251 Y HA 0.538 5.094 4.550 0.010 0.000 0.337 251 Y C 0.618 176.668 175.900 0.249 0.000 1.039 251 Y CA -0.757 57.308 58.100 -0.059 0.000 1.109 251 Y CB 2.025 40.436 38.460 -0.080 0.000 1.201 251 Y HN 0.173 nan 8.280 nan 0.000 0.458 252 T N 4.477 119.346 114.554 0.524 0.000 2.885 252 T HA 0.498 4.854 4.350 0.010 0.000 0.285 252 T C -2.833 172.041 174.700 0.291 0.000 1.019 252 T CA -2.633 59.749 62.100 0.471 0.000 1.010 252 T CB 1.147 70.264 68.868 0.416 0.000 1.022 252 T HN 0.256 nan 8.240 nan 0.000 0.466 253 P HA 0.245 nan 4.420 nan 0.000 0.268 253 P C -0.590 176.812 177.300 0.170 0.000 1.205 253 P CA -0.094 63.103 63.100 0.163 0.000 0.771 253 P CB 0.328 32.108 31.700 0.134 0.000 0.858 254 I N 3.763 124.432 120.570 0.164 0.000 2.363 254 I HA 0.148 4.324 4.170 0.010 0.000 0.292 254 I C 1.937 178.150 176.117 0.159 0.000 1.075 254 I CA -0.015 61.407 61.300 0.204 0.000 1.333 254 I CB 0.599 38.749 38.000 0.250 0.000 1.415 254 I HN 0.452 nan 8.210 nan 0.000 0.502 255 R N 5.731 126.338 120.500 0.178 0.000 2.081 255 R HA -0.006 4.340 4.340 0.010 0.000 0.235 255 R C 0.747 177.113 176.300 0.110 0.000 1.131 255 R CA 1.364 57.551 56.100 0.145 0.000 0.960 255 R CB 0.296 30.701 30.300 0.174 0.000 0.856 255 R HN 0.606 nan 8.270 nan 0.000 0.436 256 R N -0.117 120.480 120.500 0.161 0.000 2.594 256 R HA 0.104 4.450 4.340 0.010 0.000 0.265 256 R C -1.629 174.755 176.300 0.140 0.000 1.070 256 R CA -0.506 55.636 56.100 0.069 0.000 0.909 256 R CB 1.591 31.856 30.300 -0.058 0.000 1.243 256 R HN 0.090 nan 8.270 nan 0.000 0.455 257 E N 4.908 125.025 120.200 -0.137 0.000 1.861 257 E HA 0.093 4.449 4.350 0.010 0.000 0.263 257 E C -0.235 176.269 176.600 -0.160 0.000 1.137 257 E CA -0.025 56.026 56.400 -0.580 0.000 0.944 257 E CB 0.328 29.435 29.700 -0.989 0.000 1.092 257 E HN 0.480 nan 8.360 nan 0.000 0.420 258 W N 2.078 123.303 121.300 -0.126 0.000 4.500 258 W HA 0.154 4.819 4.660 0.009 0.000 0.166 258 W C -0.461 176.026 176.519 -0.053 0.000 3.462 258 W CA -0.294 57.017 57.345 -0.056 0.000 1.183 258 W CB -0.432 28.990 29.460 -0.063 0.000 2.096 258 W HN 0.081 nan 8.180 nan 0.000 0.378 259 Y N 0.801 120.859 120.300 -0.404 0.000 2.282 259 Y HA 0.309 4.866 4.550 0.011 0.000 0.335 259 Y C -0.045 175.759 175.900 -0.160 0.000 1.335 259 Y CA -0.205 57.661 58.100 -0.389 0.000 1.529 259 Y CB 0.032 38.122 38.460 -0.616 0.000 1.429 259 Y HN -0.138 nan 8.280 nan 0.000 0.563 260 Y N 0.922 121.404 120.300 0.303 0.000 2.636 260 Y HA 0.114 4.670 4.550 0.010 0.000 0.341 260 Y C 0.354 176.396 175.900 0.238 0.000 1.169 260 Y CA -0.329 57.969 58.100 0.329 0.000 1.498 260 Y CB -0.224 38.454 38.460 0.363 0.000 1.362 260 Y HN 0.410 nan 8.280 nan 0.000 0.494 261 E N 3.175 123.578 120.200 0.338 0.000 2.259 261 E HA 0.478 4.834 4.350 0.010 0.000 0.281 261 E C -0.814 175.941 176.600 0.258 0.000 1.027 261 E CA -0.591 55.981 56.400 0.286 0.000 0.838 261 E CB 0.855 30.811 29.700 0.427 0.000 1.066 261 E HN 0.437 nan 8.360 nan 0.000 0.401 262 V N 1.535 121.568 119.914 0.198 0.000 3.158 262 V HA 0.637 4.763 4.120 0.010 0.000 0.311 262 V C -0.491 175.679 176.094 0.127 0.000 1.181 262 V CA -1.023 61.375 62.300 0.163 0.000 1.054 262 V CB 1.678 33.588 31.823 0.145 0.000 1.085 262 V HN 0.616 nan 8.190 nan 0.000 0.446 263 I N 1.704 122.332 120.570 0.096 0.000 2.418 263 I HA 0.483 4.659 4.170 0.010 0.000 0.287 263 I C -0.713 175.420 176.117 0.027 0.000 1.008 263 I CA -0.413 60.937 61.300 0.082 0.000 1.104 263 I CB 1.824 39.880 38.000 0.094 0.000 1.264 263 I HN 0.495 nan 8.210 nan 0.000 0.438 264 I N 6.634 127.225 120.570 0.035 0.000 2.365 264 I HA 0.118 4.294 4.170 0.010 0.000 0.291 264 I C 1.122 177.284 176.117 0.076 0.000 1.004 264 I CA -0.225 61.066 61.300 -0.015 0.000 1.311 264 I CB 1.616 39.590 38.000 -0.044 0.000 1.401 264 I HN 0.500 nan 8.210 nan 0.000 0.491 265 V N 2.756 122.686 119.914 0.028 0.000 3.645 265 V HA 0.408 4.534 4.120 0.010 0.000 0.275 265 V C 0.460 176.591 176.094 0.061 0.000 1.356 265 V CA -0.009 62.334 62.300 0.071 0.000 1.051 265 V CB -0.032 31.803 31.823 0.019 0.000 0.828 265 V HN 0.876 nan 8.190 nan 0.000 0.441 266 R N -0.257 120.216 120.500 -0.045 0.000 2.604 266 R HA 0.669 5.015 4.340 0.010 0.000 0.261 266 R C -2.506 173.624 176.300 -0.284 0.000 1.080 266 R CA -0.357 55.635 56.100 -0.179 0.000 0.917 266 R CB 2.613 32.572 30.300 -0.568 0.000 1.252 266 R HN 0.051 nan 8.270 nan 0.000 0.456 267 V N 2.942 122.637 119.914 -0.364 0.000 2.638 267 V HA 0.474 4.600 4.120 0.010 0.000 0.306 267 V C -0.771 175.236 176.094 -0.145 0.000 1.052 267 V CA -0.724 61.375 62.300 -0.334 0.000 0.885 267 V CB 1.973 33.423 31.823 -0.622 0.000 0.999 267 V HN 0.784 nan 8.190 nan 0.000 0.424 268 E N 4.489 124.654 120.200 -0.058 0.000 2.238 268 E HA 0.607 4.963 4.350 0.010 0.000 0.267 268 E C -1.465 175.128 176.600 -0.012 0.000 0.887 268 E CA -0.874 55.514 56.400 -0.020 0.000 0.769 268 E CB 2.760 32.481 29.700 0.035 0.000 1.187 268 E HN 0.359 nan 8.360 nan 0.000 0.416 269 I N 3.084 123.653 120.570 -0.000 0.000 2.382 269 I HA 0.184 4.361 4.170 0.010 0.000 0.285 269 I C -0.113 176.030 176.117 0.043 0.000 1.007 269 I CA -0.717 60.598 61.300 0.024 0.000 1.142 269 I CB 0.753 38.761 38.000 0.012 0.000 1.289 269 I HN 0.579 nan 8.210 nan 0.000 0.453 270 N N 5.168 123.911 118.700 0.071 0.000 2.721 270 N HA -0.215 4.531 4.740 0.010 0.000 0.249 270 N C 1.221 176.757 175.510 0.043 0.000 1.072 270 N CA 1.359 54.449 53.050 0.068 0.000 0.710 270 N CB -0.841 37.691 38.487 0.074 0.000 0.993 270 N HN 1.119 nan 8.380 nan 0.000 0.547 271 G N -1.023 107.798 108.800 0.035 0.000 2.205 271 G HA2 -0.385 3.581 3.960 0.010 0.000 0.261 271 G HA3 -0.385 3.581 3.960 0.010 0.000 0.261 271 G C -0.076 174.826 174.900 0.004 0.000 0.980 271 G CA 0.673 45.786 45.100 0.023 0.000 0.632 271 G HN 0.689 nan 8.290 nan 0.000 0.533 272 Q N 1.030 120.832 119.800 0.003 0.000 2.294 272 Q HA 0.429 4.775 4.340 0.010 0.000 0.257 272 Q C -0.427 175.559 176.000 -0.023 0.000 0.955 272 Q CA -0.629 55.168 55.803 -0.011 0.000 0.936 272 Q CB 0.569 29.303 28.738 -0.006 0.000 1.188 272 Q HN 0.231 nan 8.270 nan 0.000 0.420 273 D N 3.689 124.065 120.400 -0.039 0.000 2.450 273 D HA -0.093 4.553 4.640 0.010 0.000 0.247 273 D C 0.611 176.900 176.300 -0.019 0.000 1.162 273 D CA 0.032 54.001 54.000 -0.051 0.000 0.879 273 D CB 0.918 41.675 40.800 -0.071 0.000 1.163 273 D HN 0.625 nan 8.370 nan 0.000 0.472 274 L N 4.378 125.603 121.223 0.003 0.000 2.376 274 L HA -0.002 4.345 4.340 0.010 0.000 0.219 274 L C 1.571 178.478 176.870 0.060 0.000 1.133 274 L CA 1.109 55.973 54.840 0.040 0.000 0.816 274 L CB -0.732 41.369 42.059 0.070 0.000 0.933 274 L HN 0.811 nan 8.230 nan 0.000 0.449 275 K N -0.556 119.878 120.400 0.057 0.000 3.016 275 K HA -0.250 4.076 4.320 0.010 0.000 0.262 275 K C -0.218 176.379 176.600 -0.006 0.000 1.043 275 K CA 0.663 56.961 56.287 0.018 0.000 0.761 275 K CB -1.109 31.383 32.500 -0.013 0.000 1.230 275 K HN 0.408 nan 8.250 nan 0.000 0.485 276 M N 0.748 120.350 119.600 0.004 0.000 2.359 276 M HA 0.127 4.613 4.480 0.010 0.000 0.322 276 M C 0.355 176.469 176.300 -0.310 0.000 1.166 276 M CA -0.637 54.561 55.300 -0.169 0.000 1.067 276 M CB 0.669 33.124 32.600 -0.241 0.000 1.523 276 M HN 0.075 nan 8.290 nan 0.000 0.467 277 D N 1.350 121.581 120.400 -0.281 0.000 2.472 277 D HA -0.028 4.618 4.640 0.010 0.000 0.248 277 D C 1.067 177.109 176.300 -0.430 0.000 1.174 277 D CA -0.159 53.692 54.000 -0.249 0.000 0.883 277 D CB 0.919 41.613 40.800 -0.177 0.000 1.149 277 D HN 0.846 nan 8.370 nan 0.000 0.488 278 c N 3.632 122.038 118.600 -0.323 0.000 2.409 278 c HA -0.043 4.533 4.570 0.010 0.000 0.288 278 c C 2.190 176.160 174.090 -0.200 0.000 1.395 278 c CA 0.152 56.289 56.329 -0.320 0.000 1.792 278 c CB -0.838 41.682 42.510 0.016 0.000 1.847 278 c HN 0.712 nan 8.230 nan 0.000 0.534 279 K N 0.862 121.180 120.400 -0.137 0.000 2.283 279 K HA -0.094 4.232 4.320 0.010 0.000 0.202 279 K C 2.022 178.603 176.600 -0.031 0.000 1.048 279 K CA 1.149 57.430 56.287 -0.009 0.000 0.948 279 K CB -0.139 32.381 32.500 0.033 0.000 0.742 279 K HN 0.474 nan 8.250 nan 0.000 0.458 280 E N -0.025 120.056 120.200 -0.199 0.000 2.150 280 E HA -0.185 4.171 4.350 0.010 0.000 0.193 280 E C 1.628 178.232 176.600 0.006 0.000 0.985 280 E CA 1.190 57.500 56.400 -0.150 0.000 0.814 280 E CB -0.225 29.320 29.700 -0.259 0.000 0.752 280 E HN 0.565 nan 8.360 nan 0.000 0.466 281 Y N 0.596 120.921 120.300 0.042 0.000 2.509 281 Y HA -0.016 4.540 4.550 0.010 0.000 0.293 281 Y C 1.343 177.269 175.900 0.044 0.000 1.133 281 Y CA 0.228 58.347 58.100 0.032 0.000 1.283 281 Y CB 0.215 38.679 38.460 0.006 0.000 1.001 281 Y HN 0.004 nan 8.280 nan 0.000 0.555 282 N N -1.008 117.815 118.700 0.205 0.000 2.351 282 N HA -0.013 4.733 4.740 0.010 0.000 0.254 282 N C -1.163 174.435 175.510 0.147 0.000 1.241 282 N CA -0.086 53.064 53.050 0.167 0.000 0.883 282 N CB 0.293 38.891 38.487 0.185 0.000 1.202 282 N HN 0.187 nan 8.380 nan 0.000 0.512 283 Y N 3.088 123.347 120.300 -0.067 0.000 2.425 283 Y HA 0.147 4.704 4.550 0.011 0.000 0.347 283 Y C 0.724 176.494 175.900 -0.217 0.000 0.976 283 Y CA -1.093 56.831 58.100 -0.294 0.000 1.190 283 Y CB 0.530 38.790 38.460 -0.334 0.000 1.136 283 Y HN 0.009 nan 8.280 nan 0.000 0.517 284 D N 3.843 123.830 120.400 -0.688 0.000 2.349 284 D HA 0.093 4.739 4.640 0.010 0.000 0.214 284 D C -0.555 175.786 176.300 0.069 0.000 1.063 284 D CA 0.110 53.841 54.000 -0.448 0.000 0.847 284 D CB 0.055 40.628 40.800 -0.378 0.000 0.933 284 D HN 0.625 nan 8.370 nan 0.000 0.513 285 K N -2.313 118.096 120.400 0.015 0.000 2.685 285 K HA 0.531 4.857 4.320 0.010 0.000 0.290 285 K C -1.650 174.961 176.600 0.020 0.000 1.018 285 K CA -0.848 55.501 56.287 0.103 0.000 0.860 285 K CB 0.920 33.493 32.500 0.122 0.000 1.498 285 K HN -0.184 nan 8.250 nan 0.000 0.390 286 S N 1.169 116.901 115.700 0.053 0.000 2.561 286 S HA 0.665 5.141 4.470 0.010 0.000 0.303 286 S C -0.490 174.124 174.600 0.024 0.000 1.110 286 S CA -0.845 57.370 58.200 0.025 0.000 1.034 286 S CB 0.513 63.747 63.200 0.056 0.000 1.010 286 S HN 0.576 nan 8.310 nan 0.000 0.482 287 I N -0.708 119.852 120.570 -0.017 0.000 3.042 287 I HA 0.802 4.978 4.170 0.010 0.000 0.310 287 I C -1.287 174.889 176.117 0.098 0.000 1.117 287 I CA -1.317 60.003 61.300 0.033 0.000 1.003 287 I CB 1.861 39.801 38.000 -0.099 0.000 1.228 287 I HN 0.246 nan 8.210 nan 0.000 0.443 288 V N 2.419 122.456 119.914 0.204 0.000 2.347 288 V HA 0.420 4.546 4.120 0.010 0.000 0.280 288 V C -1.021 175.226 176.094 0.255 0.000 1.021 288 V CA 0.065 62.500 62.300 0.224 0.000 0.847 288 V CB 0.987 32.946 31.823 0.227 0.000 0.990 288 V HN 0.762 nan 8.190 nan 0.000 0.444 289 D N 2.807 123.308 120.400 0.169 0.000 2.402 289 D HA 0.226 4.872 4.640 0.010 0.000 0.252 289 D C 1.037 177.391 176.300 0.089 0.000 1.294 289 D CA -0.096 53.980 54.000 0.127 0.000 0.948 289 D CB 1.902 42.746 40.800 0.073 0.000 1.202 289 D HN 0.460 nan 8.370 nan 0.000 0.561 290 S N 1.353 117.095 115.700 0.071 0.000 2.507 290 S HA 0.001 4.477 4.470 0.010 0.000 0.235 290 S C 1.767 176.381 174.600 0.023 0.000 0.988 290 S CA 0.605 58.833 58.200 0.047 0.000 0.944 290 S CB 0.057 63.257 63.200 -0.000 0.000 0.762 290 S HN 0.414 nan 8.310 nan 0.000 0.526 291 G N 0.264 109.058 108.800 -0.011 0.000 3.042 291 G HA2 0.292 4.258 3.960 0.010 0.000 0.212 291 G HA3 0.292 4.258 3.960 0.010 0.000 0.212 291 G C 0.090 174.975 174.900 -0.024 0.000 1.166 291 G CA -0.063 45.004 45.100 -0.055 0.000 0.767 291 G HN 0.468 nan 8.290 nan 0.000 0.546 292 T N -0.098 114.464 114.554 0.012 0.000 2.823 292 T HA 0.386 4.742 4.350 0.010 0.000 0.279 292 T C 1.217 175.942 174.700 0.041 0.000 0.998 292 T CA -0.361 61.750 62.100 0.019 0.000 0.994 292 T CB 2.035 70.909 68.868 0.011 0.000 0.960 292 T HN -0.046 nan 8.240 nan 0.000 0.448 293 T N 2.979 117.556 114.554 0.039 0.000 2.770 293 T HA 0.017 4.373 4.350 0.010 0.000 0.258 293 T C 1.081 175.807 174.700 0.043 0.000 1.039 293 T CA 0.806 62.938 62.100 0.052 0.000 1.143 293 T CB -0.056 68.838 68.868 0.044 0.000 0.866 293 T HN 0.415 nan 8.240 nan 0.000 0.428 294 N N 1.266 119.974 118.700 0.014 0.000 2.408 294 N HA 0.346 5.092 4.740 0.010 0.000 0.260 294 N C -0.711 174.795 175.510 -0.007 0.000 1.242 294 N CA -0.704 52.339 53.050 -0.011 0.000 0.959 294 N CB 0.256 38.710 38.487 -0.054 0.000 1.201 294 N HN 0.085 nan 8.380 nan 0.000 0.511 295 L N 1.114 122.322 121.223 -0.026 0.000 2.278 295 L HA 0.289 4.635 4.340 0.010 0.000 0.287 295 L C -0.215 176.634 176.870 -0.035 0.000 1.072 295 L CA 0.065 54.896 54.840 -0.016 0.000 0.819 295 L CB -0.189 41.856 42.059 -0.023 0.000 1.176 295 L HN 0.347 nan 8.230 nan 0.000 0.435 296 R N 5.987 126.470 120.500 -0.028 0.000 2.393 296 R HA 0.705 5.051 4.340 0.010 0.000 0.310 296 R C -1.232 175.062 176.300 -0.011 0.000 0.968 296 R CA -0.758 55.316 56.100 -0.044 0.000 0.867 296 R CB 1.466 31.727 30.300 -0.066 0.000 1.124 296 R HN 0.608 nan 8.270 nan 0.000 0.450 297 L N 3.477 124.715 121.223 0.026 0.000 2.362 297 L HA 0.502 4.848 4.340 0.010 0.000 0.271 297 L C -2.352 174.569 176.870 0.086 0.000 1.002 297 L CA -2.710 52.183 54.840 0.088 0.000 0.818 297 L CB 2.322 44.493 42.059 0.186 0.000 1.298 297 L HN 0.254 nan 8.230 nan 0.000 0.420 298 P HA -0.055 nan 4.420 nan 0.000 0.265 298 P C 0.340 177.725 177.300 0.142 0.000 1.187 298 P CA 0.181 63.333 63.100 0.087 0.000 0.766 298 P CB 0.640 32.420 31.700 0.134 0.000 0.820 299 K N 4.055 124.523 120.400 0.114 0.000 2.071 299 K HA -0.301 4.025 4.320 0.010 0.000 0.217 299 K C 1.344 178.058 176.600 0.191 0.000 1.054 299 K CA 2.157 58.533 56.287 0.149 0.000 0.937 299 K CB -0.151 32.412 32.500 0.104 0.000 0.719 299 K HN 0.309 nan 8.250 nan 0.000 0.454 300 K N -0.086 120.397 120.400 0.139 0.000 2.147 300 K HA -0.096 4.230 4.320 0.010 0.000 0.205 300 K C 2.038 178.703 176.600 0.109 0.000 1.049 300 K CA 1.417 57.763 56.287 0.099 0.000 0.936 300 K CB 0.039 32.566 32.500 0.045 0.000 0.722 300 K HN 0.044 nan 8.250 nan 0.000 0.446 301 V N 0.889 120.894 119.914 0.152 0.000 2.379 301 V HA -0.200 3.926 4.120 0.010 0.000 0.245 301 V C 1.914 178.103 176.094 0.158 0.000 1.044 301 V CA 1.387 63.791 62.300 0.175 0.000 1.036 301 V CB -0.494 31.474 31.823 0.241 0.000 0.664 301 V HN 0.203 nan 8.190 nan 0.000 0.453 302 F N 1.597 121.583 119.950 0.060 0.000 2.095 302 F HA -0.199 4.334 4.527 0.011 0.000 0.298 302 F C 2.362 178.194 175.800 0.053 0.000 1.104 302 F CA 2.128 60.163 58.000 0.057 0.000 1.232 302 F CB -0.272 38.763 39.000 0.059 0.000 0.987 302 F HN 0.225 nan 8.300 nan 0.000 0.475 303 E N 0.173 120.398 120.200 0.043 0.000 2.085 303 E HA -0.216 4.140 4.350 0.010 0.000 0.194 303 E C 2.361 178.876 176.600 -0.142 0.000 0.994 303 E CA 1.163 57.518 56.400 -0.075 0.000 0.801 303 E CB -0.474 29.253 29.700 0.046 0.000 0.743 303 E HN 0.512 nan 8.360 nan 0.000 0.453 304 A N 1.315 124.095 122.820 -0.068 0.000 1.929 304 A HA 0.008 4.334 4.320 0.010 0.000 0.216 304 A C 2.356 179.877 177.584 -0.104 0.000 1.176 304 A CA 1.404 53.402 52.037 -0.065 0.000 0.628 304 A CB -0.463 18.536 19.000 -0.002 0.000 0.816 304 A HN 0.277 nan 8.150 nan 0.000 0.444 305 A N -0.499 122.252 122.820 -0.115 0.000 1.898 305 A HA 0.033 4.359 4.320 0.010 0.000 0.216 305 A C 2.170 179.631 177.584 -0.204 0.000 1.181 305 A CA 1.694 53.656 52.037 -0.125 0.000 0.620 305 A CB -0.828 18.121 19.000 -0.085 0.000 0.819 305 A HN 0.369 nan 8.150 nan 0.000 0.442 306 V N 0.279 119.966 119.914 -0.378 0.000 2.515 306 V HA -0.234 3.892 4.120 0.010 0.000 0.250 306 V C 2.482 178.300 176.094 -0.460 0.000 1.058 306 V CA 2.235 64.256 62.300 -0.465 0.000 1.064 306 V CB -0.641 30.764 31.823 -0.698 0.000 0.675 306 V HN 0.673 nan 8.190 nan 0.000 0.461 307 K N 0.061 120.259 120.400 -0.335 0.000 2.057 307 K HA -0.207 4.119 4.320 0.010 0.000 0.207 307 K C 2.492 178.961 176.600 -0.217 0.000 1.049 307 K CA 1.810 57.936 56.287 -0.268 0.000 0.931 307 K CB -0.282 32.113 32.500 -0.175 0.000 0.714 307 K HN 0.401 nan 8.250 nan 0.000 0.440 308 S N 0.410 116.014 115.700 -0.161 0.000 2.383 308 S HA -0.050 4.426 4.470 0.010 0.000 0.227 308 S C 1.887 176.438 174.600 -0.083 0.000 1.026 308 S CA 0.935 59.075 58.200 -0.100 0.000 0.981 308 S CB -0.202 62.960 63.200 -0.063 0.000 0.818 308 S HN 0.342 nan 8.310 nan 0.000 0.472 309 I N 1.020 121.528 120.570 -0.104 0.000 2.315 309 I HA -0.144 4.032 4.170 0.010 0.000 0.248 309 I C 2.486 178.566 176.117 -0.062 0.000 1.117 309 I CA 1.063 62.365 61.300 0.004 0.000 1.404 309 I CB -0.273 37.788 38.000 0.100 0.000 1.071 309 I HN 0.257 nan 8.210 nan 0.000 0.419 310 K N 1.108 121.290 120.400 -0.363 0.000 2.057 310 K HA -0.146 4.180 4.320 0.010 0.000 0.207 310 K C 2.297 178.833 176.600 -0.107 0.000 1.049 310 K CA 1.577 57.650 56.287 -0.356 0.000 0.931 310 K CB -0.285 31.860 32.500 -0.593 0.000 0.714 310 K HN 0.299 nan 8.250 nan 0.000 0.440 311 A N 1.499 124.252 122.820 -0.112 0.000 1.902 311 A HA -0.101 4.225 4.320 0.010 0.000 0.217 311 A C 2.362 179.935 177.584 -0.019 0.000 1.181 311 A CA 1.805 53.807 52.037 -0.057 0.000 0.623 311 A CB -0.640 18.325 19.000 -0.060 0.000 0.818 311 A HN 0.337 nan 8.150 nan 0.000 0.443 312 A N 0.063 122.883 122.820 0.001 0.000 1.969 312 A HA -0.001 4.325 4.320 0.010 0.000 0.218 312 A C 2.171 179.766 177.584 0.018 0.000 1.169 312 A CA 1.923 53.977 52.037 0.028 0.000 0.635 312 A CB -0.615 18.428 19.000 0.070 0.000 0.810 312 A HN 1.012 nan 8.150 nan 0.000 0.445 313 S N -0.156 115.554 115.700 0.016 0.000 2.582 313 S HA 0.075 4.551 4.470 0.010 0.000 0.234 313 S C 1.368 175.987 174.600 0.031 0.000 0.961 313 S CA 0.609 58.779 58.200 -0.051 0.000 0.953 313 S CB -0.443 62.637 63.200 -0.201 0.000 0.800 313 S HN 0.750 nan 8.310 nan 0.000 0.471 314 S N 1.912 117.626 115.700 0.024 0.000 2.493 314 S HA -0.165 4.311 4.470 0.010 0.000 0.243 314 S C 1.835 176.429 174.600 -0.009 0.000 0.991 314 S CA 1.315 59.526 58.200 0.019 0.000 0.957 314 S CB -1.504 61.694 63.200 -0.003 0.000 0.756 314 S HN 0.781 nan 8.310 nan 0.000 0.521 315 T N -1.100 113.441 114.554 -0.021 0.000 3.051 315 T HA 0.117 4.474 4.350 0.010 0.000 0.269 315 T C 0.333 174.994 174.700 -0.065 0.000 1.127 315 T CA 0.397 62.475 62.100 -0.036 0.000 1.107 315 T CB -0.376 68.473 68.868 -0.031 0.000 0.898 315 T HN 0.611 nan 8.240 nan 0.000 0.517 316 E N 0.503 120.647 120.200 -0.093 0.000 2.272 316 E HA 0.521 4.877 4.350 0.010 0.000 0.269 316 E C -1.271 175.080 176.600 -0.414 0.000 0.877 316 E CA -1.085 55.153 56.400 -0.269 0.000 0.755 316 E CB 1.862 31.367 29.700 -0.326 0.000 1.192 316 E HN -0.027 nan 8.360 nan 0.000 0.422 317 K N 2.694 122.825 120.400 -0.449 0.000 2.227 317 K HA 0.372 4.699 4.320 0.010 0.000 0.280 317 K C -1.713 174.557 176.600 -0.549 0.000 1.041 317 K CA -0.131 55.978 56.287 -0.296 0.000 0.905 317 K CB 0.269 32.687 32.500 -0.136 0.000 1.068 317 K HN 0.277 nan 8.250 nan 0.000 0.470 318 F N 5.671 125.703 119.950 0.136 0.000 2.508 318 F HA 0.448 4.982 4.527 0.010 0.000 0.325 318 F C -1.673 174.203 175.800 0.127 0.000 1.090 318 F CA -2.142 55.835 58.000 -0.038 0.000 0.945 318 F CB 1.536 40.297 39.000 -0.397 0.000 1.156 318 F HN 0.526 nan 8.300 nan 0.000 0.463 319 P HA 0.014 nan 4.420 nan 0.000 0.269 319 P C -0.144 177.348 177.300 0.319 0.000 1.215 319 P CA -0.085 63.137 63.100 0.203 0.000 0.780 319 P CB 1.183 32.949 31.700 0.110 0.000 0.898 320 D N 2.336 122.918 120.400 0.302 0.000 2.158 320 D HA -0.135 4.511 4.640 0.010 0.000 0.197 320 D C 2.185 178.663 176.300 0.296 0.000 0.995 320 D CA 1.953 56.158 54.000 0.343 0.000 0.846 320 D CB -0.904 40.034 40.800 0.230 0.000 0.941 320 D HN 0.654 nan 8.370 nan 0.000 0.456 321 G N -0.002 108.927 108.800 0.215 0.000 2.432 321 G HA2 -0.273 3.693 3.960 0.010 0.000 0.219 321 G HA3 -0.273 3.693 3.960 0.010 0.000 0.219 321 G C 1.437 176.446 174.900 0.182 0.000 1.135 321 G CA 0.325 45.531 45.100 0.176 0.000 0.767 321 G HN 0.258 nan 8.290 nan 0.000 0.550 322 F N 0.447 120.399 119.950 0.003 0.000 2.084 322 F HA -0.000 4.533 4.527 0.010 0.000 0.296 322 F C 2.301 178.035 175.800 -0.110 0.000 1.111 322 F CA 1.214 59.128 58.000 -0.143 0.000 1.224 322 F CB -0.400 38.366 39.000 -0.390 0.000 0.991 322 F HN 0.226 nan 8.300 nan 0.000 0.471 323 W N 0.539 121.857 121.300 0.031 0.000 2.421 323 W HA -0.065 4.601 4.660 0.010 0.000 0.270 323 W C 1.886 178.531 176.519 0.210 0.000 1.233 323 W CA 0.477 57.760 57.345 -0.104 0.000 1.226 323 W CB -0.530 28.921 29.460 -0.014 0.000 1.121 323 W HN 0.000 nan 8.180 nan 0.000 0.579 324 L N 0.479 121.915 121.223 0.356 0.000 2.599 324 L HA 0.210 4.556 4.340 0.010 0.000 0.230 324 L C 1.892 178.880 176.870 0.197 0.000 1.141 324 L CA 0.685 55.700 54.840 0.292 0.000 0.877 324 L CB -1.022 41.160 42.059 0.206 0.000 1.009 324 L HN 0.259 nan 8.230 nan 0.000 0.447 325 G N 0.349 109.253 108.800 0.173 0.000 2.168 325 G HA2 -0.303 3.663 3.960 0.010 0.000 0.257 325 G HA3 -0.303 3.663 3.960 0.010 0.000 0.257 325 G C 0.711 175.648 174.900 0.062 0.000 0.997 325 G CA 0.748 45.902 45.100 0.091 0.000 0.708 325 G HN 0.529 nan 8.290 nan 0.000 0.520 326 E N -0.582 119.664 120.200 0.077 0.000 2.201 326 E HA 0.071 4.427 4.350 0.010 0.000 0.193 326 E C 1.390 178.039 176.600 0.082 0.000 0.957 326 E CA 0.839 57.284 56.400 0.075 0.000 0.858 326 E CB 0.095 29.843 29.700 0.080 0.000 0.816 326 E HN 0.848 nan 8.360 nan 0.000 0.475 327 Q N 1.442 121.305 119.800 0.107 0.000 2.306 327 Q HA 0.460 4.807 4.340 0.010 0.000 0.265 327 Q C -0.511 175.594 176.000 0.174 0.000 1.022 327 Q CA -1.134 54.739 55.803 0.118 0.000 0.853 327 Q CB 1.546 30.348 28.738 0.106 0.000 1.327 327 Q HN -0.038 nan 8.270 nan 0.000 0.449 328 L N 0.307 121.608 121.223 0.129 0.000 2.439 328 L HA 0.715 5.061 4.340 0.010 0.000 0.261 328 L C -0.224 176.695 176.870 0.083 0.000 1.153 328 L CA -0.745 54.183 54.840 0.148 0.000 0.808 328 L CB 0.896 43.002 42.059 0.078 0.000 1.126 328 L HN 0.551 nan 8.230 nan 0.000 0.460 329 V N -1.539 118.395 119.914 0.033 0.000 2.680 329 V HA 0.827 4.953 4.120 0.010 0.000 0.309 329 V C -0.363 175.549 176.094 -0.302 0.000 1.052 329 V CA -0.576 61.565 62.300 -0.265 0.000 0.908 329 V CB 1.071 32.531 31.823 -0.606 0.000 1.001 329 V HN 1.048 nan 8.190 nan 0.000 0.431 330 c N 3.974 122.310 118.600 -0.440 0.000 2.634 330 c HA 0.774 5.350 4.570 0.010 0.000 0.313 330 c C -0.685 173.168 174.090 -0.395 0.000 1.198 330 c CA -0.480 55.689 56.329 -0.267 0.000 1.605 330 c CB 1.458 43.891 42.510 -0.128 0.000 2.196 330 c HN 0.984 nan 8.230 nan 0.000 0.486 331 W N 1.128 122.451 121.300 0.038 0.000 2.864 331 W HA 0.423 5.089 4.660 0.010 0.000 0.343 331 W C -0.074 176.452 176.519 0.013 0.000 1.109 331 W CA -0.463 56.894 57.345 0.021 0.000 1.192 331 W CB 1.164 30.632 29.460 0.013 0.000 1.426 331 W HN 0.719 nan 8.180 nan 0.000 0.529 332 Q N 1.603 121.547 119.800 0.240 0.000 2.333 332 Q HA 0.241 4.587 4.340 0.010 0.000 0.299 332 Q C 0.429 176.510 176.000 0.136 0.000 1.067 332 Q CA 0.163 56.048 55.803 0.136 0.000 0.943 332 Q CB 0.829 29.628 28.738 0.102 0.000 1.233 332 Q HN 0.479 nan 8.270 nan 0.000 0.401 333 A N 3.180 126.054 122.820 0.091 0.000 2.592 333 A HA 0.231 4.557 4.320 0.010 0.000 0.250 333 A C 1.268 178.898 177.584 0.077 0.000 1.017 333 A CA 0.907 52.990 52.037 0.077 0.000 0.794 333 A CB -1.034 17.991 19.000 0.042 0.000 0.917 333 A HN 1.442 nan 8.150 nan 0.000 0.515 334 G N 1.806 110.662 108.800 0.093 0.000 2.184 334 G HA2 -0.280 3.687 3.960 0.010 0.000 0.264 334 G HA3 -0.280 3.687 3.960 0.010 0.000 0.264 334 G C 0.879 175.812 174.900 0.056 0.000 0.975 334 G CA 1.370 46.521 45.100 0.085 0.000 0.642 334 G HN 2.221 nan 8.290 nan 0.000 0.536 335 T N -1.469 113.106 114.554 0.034 0.000 3.145 335 T HA 0.410 4.766 4.350 0.010 0.000 0.255 335 T C 0.889 175.420 174.700 -0.282 0.000 1.039 335 T CA 0.867 62.941 62.100 -0.043 0.000 0.928 335 T CB 0.216 69.101 68.868 0.028 0.000 1.029 335 T HN 0.368 nan 8.240 nan 0.000 0.554 336 T N 6.034 120.341 114.554 -0.410 0.000 2.822 336 T HA 0.137 4.493 4.350 0.010 0.000 0.288 336 T C -2.001 172.007 174.700 -1.152 0.000 0.991 336 T CA -0.499 60.930 62.100 -1.119 0.000 1.176 336 T CB 0.650 68.755 68.868 -1.272 0.000 0.951 336 T HN 0.274 nan 8.240 nan 0.000 0.526 337 P HA 0.107 nan 4.420 nan 0.000 0.220 337 P C 0.287 177.415 177.300 -0.286 0.000 1.806 337 P CA -0.398 62.373 63.100 -0.549 0.000 0.976 337 P CB -0.306 31.158 31.700 -0.393 0.000 1.952 338 W N 2.268 123.497 121.300 -0.120 0.000 2.308 338 W HA -0.278 4.388 4.660 0.010 0.000 0.301 338 W C 2.091 178.670 176.519 0.102 0.000 1.220 338 W CA 1.558 58.891 57.345 -0.021 0.000 1.240 338 W CB -1.480 27.950 29.460 -0.051 0.000 1.142 338 W HN 0.310 nan 8.180 nan 0.000 0.521 339 N N 1.509 120.374 118.700 0.276 0.000 2.453 339 N HA -0.167 4.579 4.740 0.010 0.000 0.183 339 N C 1.425 177.015 175.510 0.133 0.000 1.041 339 N CA 1.764 54.926 53.050 0.186 0.000 0.900 339 N CB -0.953 37.589 38.487 0.092 0.000 0.961 339 N HN 0.421 nan 8.380 nan 0.000 0.443 340 I N -4.089 116.539 120.570 0.098 0.000 3.059 340 I HA 0.242 4.418 4.170 0.010 0.000 0.270 340 I C -0.426 175.677 176.117 -0.024 0.000 1.238 340 I CA -0.207 61.088 61.300 -0.008 0.000 1.478 340 I CB -0.226 37.709 38.000 -0.110 0.000 1.097 340 I HN -0.165 nan 8.210 nan 0.000 0.455 341 F N 4.185 124.232 119.950 0.163 0.000 2.396 341 F HA 0.493 5.026 4.527 0.010 0.000 0.343 341 F C -1.917 174.038 175.800 0.258 0.000 1.104 341 F CA -2.523 55.627 58.000 0.250 0.000 1.161 341 F CB 0.478 39.634 39.000 0.260 0.000 1.146 341 F HN -0.105 nan 8.300 nan 0.000 0.522 342 P HA 0.201 nan 4.420 nan 0.000 0.276 342 P C -0.794 176.748 177.300 0.403 0.000 1.244 342 P CA -0.279 63.030 63.100 0.348 0.000 0.801 342 P CB 1.726 33.576 31.700 0.250 0.000 1.006 343 V N 0.196 120.270 119.914 0.267 0.000 2.953 343 V HA 0.488 4.614 4.120 0.010 0.000 0.304 343 V C 0.168 176.384 176.094 0.203 0.000 1.073 343 V CA -0.538 61.910 62.300 0.248 0.000 1.064 343 V CB 0.330 32.243 31.823 0.151 0.000 1.047 343 V HN 0.325 nan 8.190 nan 0.000 0.478 344 I N 2.353 123.033 120.570 0.182 0.000 2.436 344 I HA 0.462 4.638 4.170 0.010 0.000 0.289 344 I C -0.198 175.934 176.117 0.024 0.000 1.010 344 I CA -0.177 61.169 61.300 0.078 0.000 1.098 344 I CB 2.071 40.093 38.000 0.037 0.000 1.266 344 I HN 0.701 nan 8.210 nan 0.000 0.434 345 S N 7.056 122.737 115.700 -0.031 0.000 2.449 345 S HA 0.632 5.108 4.470 0.010 0.000 0.310 345 S C -0.466 174.043 174.600 -0.152 0.000 1.096 345 S CA -0.613 57.517 58.200 -0.117 0.000 1.095 345 S CB 1.329 64.441 63.200 -0.147 0.000 1.007 345 S HN 0.353 nan 8.310 nan 0.000 0.474 346 L N 3.762 124.827 121.223 -0.263 0.000 2.298 346 L HA 0.486 4.832 4.340 0.010 0.000 0.284 346 L C -1.267 175.365 176.870 -0.397 0.000 1.013 346 L CA -0.803 53.868 54.840 -0.282 0.000 0.824 346 L CB 0.641 42.512 42.059 -0.314 0.000 1.221 346 L HN 0.604 nan 8.230 nan 0.000 0.418 347 Y N 3.938 123.985 120.300 -0.420 0.000 2.313 347 Y HA 0.482 5.038 4.550 0.010 0.000 0.332 347 Y C 0.141 175.753 175.900 -0.480 0.000 1.071 347 Y CA -0.350 57.474 58.100 -0.461 0.000 1.169 347 Y CB 1.013 39.252 38.460 -0.368 0.000 1.192 347 Y HN 0.363 nan 8.280 nan 0.000 0.487 348 L N 4.205 125.065 121.223 -0.607 0.000 2.334 348 L HA 0.474 4.820 4.340 0.010 0.000 0.276 348 L C 0.059 176.720 176.870 -0.349 0.000 1.014 348 L CA -1.087 53.415 54.840 -0.562 0.000 0.815 348 L CB 1.773 43.308 42.059 -0.874 0.000 1.268 348 L HN 0.617 nan 8.230 nan 0.000 0.428 349 M N 1.673 121.219 119.600 -0.090 0.000 2.261 349 M HA 0.153 4.639 4.480 0.010 0.000 0.350 349 M C 0.481 176.897 176.300 0.193 0.000 1.343 349 M CA 0.427 55.762 55.300 0.058 0.000 1.003 349 M CB 0.560 33.210 32.600 0.084 0.000 1.848 349 M HN 0.731 nan 8.290 nan 0.000 0.456 350 G N 3.417 112.381 108.800 0.274 0.000 2.537 350 G HA2 0.254 4.220 3.960 0.010 0.000 0.297 350 G HA3 0.254 4.220 3.960 0.010 0.000 0.297 350 G C -0.083 174.987 174.900 0.282 0.000 1.310 350 G CA -0.474 44.879 45.100 0.421 0.000 1.027 350 G HN 0.893 nan 8.290 nan 0.000 0.505 351 E N -1.491 118.862 120.200 0.254 0.000 2.442 351 E HA 0.069 4.425 4.350 0.010 0.000 0.195 351 E C 0.227 176.897 176.600 0.117 0.000 1.030 351 E CA -0.003 56.489 56.400 0.154 0.000 0.869 351 E CB 0.580 30.339 29.700 0.098 0.000 0.857 351 E HN 0.065 nan 8.360 nan 0.000 0.505 352 V N 2.007 122.005 119.914 0.140 0.000 2.481 352 V HA 0.076 4.202 4.120 0.010 0.000 0.286 352 V C 0.423 176.582 176.094 0.108 0.000 1.042 352 V CA -0.605 61.760 62.300 0.108 0.000 0.928 352 V CB 1.653 33.542 31.823 0.111 0.000 0.986 352 V HN 0.061 nan 8.190 nan 0.000 0.462 353 T N 5.535 120.136 114.554 0.080 0.000 2.891 353 T HA -0.021 4.335 4.350 0.010 0.000 0.296 353 T C 0.980 175.728 174.700 0.079 0.000 1.025 353 T CA 0.557 62.700 62.100 0.071 0.000 1.149 353 T CB -0.300 68.599 68.868 0.052 0.000 1.007 353 T HN 0.869 nan 8.240 nan 0.000 0.528 354 N N 0.680 119.427 118.700 0.078 0.000 2.753 354 N HA -0.175 4.571 4.740 0.010 0.000 0.251 354 N C -0.083 175.491 175.510 0.105 0.000 1.097 354 N CA 1.007 54.105 53.050 0.079 0.000 0.786 354 N CB -0.756 37.768 38.487 0.062 0.000 1.137 354 N HN 0.847 nan 8.380 nan 0.000 0.566 355 Q N 0.616 120.496 119.800 0.135 0.000 2.337 355 Q HA 0.577 4.923 4.340 0.010 0.000 0.266 355 Q C -0.520 175.614 176.000 0.223 0.000 1.023 355 Q CA -0.480 55.431 55.803 0.180 0.000 0.829 355 Q CB 1.496 30.352 28.738 0.197 0.000 1.306 355 Q HN 0.301 nan 8.270 nan 0.000 0.449 356 S N 2.375 118.229 115.700 0.256 0.000 2.704 356 S HA 0.870 5.346 4.470 0.010 0.000 0.296 356 S C -0.847 173.948 174.600 0.325 0.000 1.138 356 S CA -0.733 57.617 58.200 0.251 0.000 0.875 356 S CB 1.172 64.481 63.200 0.181 0.000 1.151 356 S HN 0.608 nan 8.310 nan 0.000 0.500 357 F N -1.366 118.620 119.950 0.060 0.000 2.664 357 F HA 0.882 5.415 4.527 0.010 0.000 0.317 357 F C -0.724 174.899 175.800 -0.295 0.000 1.108 357 F CA -1.335 56.550 58.000 -0.191 0.000 0.957 357 F CB 1.367 40.016 39.000 -0.585 0.000 1.365 357 F HN 0.941 nan 8.300 nan 0.000 0.475 358 R N 1.911 122.183 120.500 -0.380 0.000 2.807 358 R HA 0.849 5.195 4.340 0.010 0.000 0.276 358 R C -1.495 174.529 176.300 -0.460 0.000 0.979 358 R CA -0.962 54.665 56.100 -0.788 0.000 0.928 358 R CB 2.518 31.967 30.300 -1.419 0.000 1.191 358 R HN 0.986 nan 8.270 nan 0.000 0.471 359 I N -0.843 119.403 120.570 -0.540 0.000 2.474 359 I HA 0.535 4.711 4.170 0.010 0.000 0.294 359 I C -1.104 174.886 176.117 -0.212 0.000 1.005 359 I CA -0.732 60.303 61.300 -0.442 0.000 1.113 359 I CB 2.558 39.974 38.000 -0.975 0.000 1.289 359 I HN 0.521 nan 8.210 nan 0.000 0.436 360 T N 7.494 122.077 114.554 0.050 0.000 2.809 360 T HA 0.610 4.966 4.350 0.010 0.000 0.284 360 T C -0.103 174.719 174.700 0.203 0.000 0.992 360 T CA -0.445 61.703 62.100 0.079 0.000 0.957 360 T CB 1.355 70.235 68.868 0.020 0.000 0.942 360 T HN 0.643 nan 8.240 nan 0.000 0.439 361 I N 0.901 121.582 120.570 0.184 0.000 2.750 361 I HA 0.725 4.901 4.170 0.010 0.000 0.308 361 I C -0.912 175.299 176.117 0.156 0.000 1.016 361 I CA -1.353 60.038 61.300 0.152 0.000 1.098 361 I CB 1.317 39.444 38.000 0.210 0.000 1.279 361 I HN 0.406 nan 8.210 nan 0.000 0.454 362 L N 3.094 124.356 121.223 0.066 0.000 2.331 362 L HA 0.512 4.858 4.340 0.010 0.000 0.268 362 L C -1.499 175.241 176.870 -0.217 0.000 1.015 362 L CA -1.728 53.118 54.840 0.010 0.000 0.807 362 L CB 1.538 43.560 42.059 -0.061 0.000 1.293 362 L HN 0.460 nan 8.230 nan 0.000 0.451 363 P HA -0.153 nan 4.420 nan 0.000 0.225 363 P C 0.691 177.669 177.300 -0.536 0.000 1.148 363 P CA 1.061 63.553 63.100 -1.014 0.000 0.779 363 P CB 0.345 31.771 31.700 -0.456 0.000 0.780 364 Q N -0.305 119.190 119.800 -0.508 0.000 2.364 364 Q HA -0.137 4.209 4.340 0.010 0.000 0.209 364 Q C 2.084 177.938 176.000 -0.244 0.000 0.977 364 Q CA 1.453 56.907 55.803 -0.583 0.000 0.885 364 Q CB -0.560 27.730 28.738 -0.746 0.000 0.941 364 Q HN 0.338 nan 8.270 nan 0.000 0.464 365 Q N -1.655 118.034 119.800 -0.185 0.000 2.200 365 Q HA 0.002 4.348 4.340 0.010 0.000 0.197 365 Q C 1.336 177.356 176.000 0.033 0.000 0.953 365 Q CA 0.959 56.736 55.803 -0.044 0.000 0.851 365 Q CB -0.183 28.560 28.738 0.008 0.000 0.938 365 Q HN 0.690 nan 8.270 nan 0.000 0.488 366 Y N -1.118 119.199 120.300 0.027 0.000 2.529 366 Y HA 0.373 4.929 4.550 0.010 0.000 0.290 366 Y C -0.143 175.765 175.900 0.013 0.000 1.177 366 Y CA -0.254 57.846 58.100 -0.000 0.000 1.305 366 Y CB -0.158 38.295 38.460 -0.011 0.000 1.047 366 Y HN -0.162 nan 8.280 nan 0.000 0.522 367 L N 3.091 124.314 121.223 -0.000 0.000 2.276 367 L HA 0.438 4.784 4.340 0.010 0.000 0.286 367 L C 0.035 177.059 176.870 0.257 0.000 1.024 367 L CA -0.664 54.244 54.840 0.114 0.000 0.826 367 L CB 1.383 43.366 42.059 -0.127 0.000 1.211 367 L HN 0.101 nan 8.230 nan 0.000 0.422 368 R N 5.123 125.790 120.500 0.279 0.000 2.221 368 R HA 0.365 4.711 4.340 0.010 0.000 0.327 368 R C -2.470 174.009 176.300 0.297 0.000 1.033 368 R CA -1.562 54.685 56.100 0.246 0.000 0.887 368 R CB 1.150 31.534 30.300 0.139 0.000 1.057 368 R HN 0.233 nan 8.270 nan 0.000 0.455 369 P HA -0.070 nan 4.420 nan 0.000 0.263 369 P C -1.196 176.104 177.300 -0.001 0.000 1.195 369 P CA 0.052 63.182 63.100 0.051 0.000 0.762 369 P CB 0.852 32.595 31.700 0.072 0.000 0.799 370 V N 0.490 120.363 119.914 -0.068 0.000 2.925 370 V HA 0.606 4.732 4.120 0.010 0.000 0.311 370 V C -0.417 175.648 176.094 -0.049 0.000 1.104 370 V CA -1.393 60.891 62.300 -0.027 0.000 0.954 370 V CB 2.189 34.019 31.823 0.011 0.000 1.022 370 V HN 0.192 nan 8.190 nan 0.000 0.427 371 E N 2.087 122.273 120.200 -0.022 0.000 2.344 371 E HA 0.248 4.604 4.350 0.010 0.000 0.270 371 E C -0.371 176.217 176.600 -0.020 0.000 1.021 371 E CA 0.136 56.525 56.400 -0.019 0.000 0.887 371 E CB 0.962 30.658 29.700 -0.007 0.000 0.997 371 E HN 0.910 nan 8.360 nan 0.000 0.429 372 D N 2.861 123.246 120.400 -0.025 0.000 2.425 372 D HA -0.052 4.595 4.640 0.010 0.000 0.247 372 D C 0.657 176.949 176.300 -0.013 0.000 1.147 372 D CA -0.083 53.904 54.000 -0.022 0.000 0.879 372 D CB 1.021 41.806 40.800 -0.024 0.000 1.179 372 D HN 0.290 nan 8.370 nan 0.000 0.456 373 V N 3.233 123.141 119.914 -0.010 0.000 3.244 373 V HA -0.168 3.958 4.120 0.010 0.000 0.273 373 V C 1.688 177.778 176.094 -0.007 0.000 1.180 373 V CA 2.011 64.307 62.300 -0.006 0.000 1.182 373 V CB -1.058 30.764 31.823 -0.003 0.000 0.796 373 V HN 0.683 nan 8.190 nan 0.000 0.543 374 A N -0.790 122.024 122.820 -0.010 0.000 2.469 374 A HA 0.307 4.633 4.320 0.010 0.000 0.245 374 A C 1.519 179.098 177.584 -0.008 0.000 1.221 374 A CA 0.877 52.909 52.037 -0.009 0.000 0.946 374 A CB -0.067 18.926 19.000 -0.010 0.000 1.049 374 A HN 0.860 nan 8.150 nan 0.000 0.529 375 T N -1.673 112.876 114.554 -0.008 0.000 6.478 375 T HA -0.312 4.044 4.350 0.010 0.000 0.314 375 T C 0.918 175.614 174.700 -0.006 0.000 1.477 375 T CA 1.342 63.438 62.100 -0.007 0.000 2.503 375 T CB -2.998 65.867 68.868 -0.005 0.000 2.322 375 T HN 1.819 nan 8.240 nan 0.000 1.095 376 S N 0.951 116.647 115.700 -0.007 0.000 2.775 376 S HA 0.078 4.554 4.470 0.010 0.000 0.250 376 S C 1.099 175.698 174.600 -0.003 0.000 1.391 376 S CA 0.329 58.526 58.200 -0.005 0.000 0.972 376 S CB 0.199 63.395 63.200 -0.006 0.000 0.963 376 S HN 0.678 nan 8.310 nan 0.000 0.570 377 Q N 0.113 119.913 119.800 0.001 0.000 2.319 377 Q HA 0.191 4.537 4.340 0.010 0.000 0.202 377 Q C -0.673 175.337 176.000 0.017 0.000 0.896 377 Q CA -0.192 55.614 55.803 0.005 0.000 0.942 377 Q CB 0.049 28.790 28.738 0.004 0.000 1.083 377 Q HN 0.577 nan 8.270 nan 0.000 0.510 378 D N 1.574 121.984 120.400 0.018 0.000 2.362 378 D HA 0.051 4.697 4.640 0.010 0.000 0.242 378 D C -0.443 175.877 176.300 0.033 0.000 1.132 378 D CA 0.333 54.356 54.000 0.039 0.000 0.907 378 D CB 0.701 41.516 40.800 0.026 0.000 1.195 378 D HN -0.062 nan 8.370 nan 0.000 0.429 379 D N 0.693 121.144 120.400 0.085 0.000 2.317 379 D HA 0.248 4.894 4.640 0.010 0.000 0.234 379 D C -0.375 175.908 176.300 -0.028 0.000 1.112 379 D CA -0.153 53.867 54.000 0.034 0.000 0.840 379 D CB 0.645 41.554 40.800 0.181 0.000 1.078 379 D HN 0.171 nan 8.370 nan 0.000 0.486 380 c N 2.626 121.039 118.600 -0.312 0.000 2.614 380 c HA 0.700 5.276 4.570 0.010 0.000 0.320 380 c C -0.704 173.047 174.090 -0.565 0.000 1.200 380 c CA -0.765 55.414 56.329 -0.249 0.000 1.700 380 c CB 0.371 42.815 42.510 -0.109 0.000 2.275 380 c HN 0.557 nan 8.230 nan 0.000 0.492 381 Y N -0.284 120.108 120.300 0.153 0.000 2.597 381 Y HA 0.540 5.096 4.550 0.010 0.000 0.340 381 Y C -0.143 175.888 175.900 0.218 0.000 1.097 381 Y CA -0.986 57.227 58.100 0.189 0.000 1.037 381 Y CB 1.272 39.874 38.460 0.237 0.000 1.305 381 Y HN 0.456 nan 8.280 nan 0.000 0.463 382 K N 1.076 121.685 120.400 0.347 0.000 2.203 382 K HA 0.416 4.742 4.320 0.010 0.000 0.251 382 K C -1.472 175.246 176.600 0.197 0.000 0.944 382 K CA -0.951 55.485 56.287 0.247 0.000 0.829 382 K CB 1.885 34.465 32.500 0.133 0.000 1.125 382 K HN 0.516 nan 8.250 nan 0.000 0.430 383 F N 2.045 121.821 119.950 -0.290 0.000 2.494 383 F HA 0.167 4.700 4.527 0.010 0.000 0.369 383 F C 0.387 176.135 175.800 -0.087 0.000 1.098 383 F CA -0.607 57.163 58.000 -0.382 0.000 1.154 383 F CB 0.387 38.764 39.000 -1.038 0.000 1.103 383 F HN 0.615 nan 8.300 nan 0.000 0.549 384 A N 8.102 130.764 122.820 -0.263 0.000 2.797 384 A HA 0.417 4.743 4.320 0.010 0.000 0.287 384 A C 0.018 177.399 177.584 -0.338 0.000 1.369 384 A CA -0.242 51.670 52.037 -0.208 0.000 0.968 384 A CB -1.124 17.860 19.000 -0.027 0.000 1.069 384 A HN 0.632 nan 8.150 nan 0.000 0.571 385 I N 1.038 121.175 120.570 -0.722 0.000 2.465 385 I HA 0.432 4.608 4.170 0.010 0.000 0.291 385 I C -0.087 175.932 176.117 -0.162 0.000 1.014 385 I CA -0.382 60.636 61.300 -0.470 0.000 1.093 385 I CB 2.339 39.953 38.000 -0.643 0.000 1.267 385 I HN 0.323 nan 8.210 nan 0.000 0.431 386 S N 4.282 119.919 115.700 -0.104 0.000 2.607 386 S HA 0.517 4.994 4.470 0.010 0.000 0.273 386 S C -0.983 173.246 174.600 -0.618 0.000 1.148 386 S CA -1.034 56.941 58.200 -0.375 0.000 0.833 386 S CB 1.863 64.921 63.200 -0.236 0.000 1.130 386 S HN 0.639 nan 8.310 nan 0.000 0.470 387 Q N 0.497 119.686 119.800 -1.018 0.000 2.312 387 Q HA 0.730 5.076 4.340 0.010 0.000 0.236 387 Q C -0.383 175.459 176.000 -0.263 0.000 0.965 387 Q CA -0.623 54.815 55.803 -0.609 0.000 0.894 387 Q CB 1.064 29.477 28.738 -0.542 0.000 1.225 387 Q HN 0.621 nan 8.270 nan 0.000 0.478 388 S N -0.227 115.387 115.700 -0.142 0.000 2.569 388 S HA 0.394 4.870 4.470 0.010 0.000 0.280 388 S C -0.300 174.253 174.600 -0.079 0.000 1.111 388 S CA -0.225 57.915 58.200 -0.101 0.000 0.887 388 S CB 1.727 64.872 63.200 -0.091 0.000 1.095 388 S HN 0.750 nan 8.310 nan 0.000 0.476 389 S N 0.810 116.459 115.700 -0.086 0.000 2.559 389 S HA 0.143 4.619 4.470 0.010 0.000 0.226 389 S C 0.738 175.245 174.600 -0.155 0.000 1.000 389 S CA 0.420 58.564 58.200 -0.092 0.000 0.948 389 S CB -0.092 63.076 63.200 -0.053 0.000 0.870 389 S HN 0.890 nan 8.310 nan 0.000 0.497 390 T N -1.716 112.744 114.554 -0.156 0.000 3.296 390 T HA 0.625 4.981 4.350 0.010 0.000 0.285 390 T C 0.848 175.419 174.700 -0.215 0.000 1.014 390 T CA 0.071 62.061 62.100 -0.184 0.000 0.920 390 T CB 0.043 68.828 68.868 -0.140 0.000 1.143 390 T HN 1.260 nan 8.240 nan 0.000 0.522 391 G N 1.049 109.720 108.800 -0.215 0.000 2.631 391 G HA2 -0.018 3.948 3.960 0.010 0.000 0.504 391 G HA3 -0.018 3.948 3.960 0.010 0.000 0.504 391 G C -0.498 174.344 174.900 -0.097 0.000 1.306 391 G CA -0.662 44.339 45.100 -0.166 0.000 0.897 391 G HN 0.466 nan 8.290 nan 0.000 0.520 392 T N 0.110 114.633 114.554 -0.051 0.000 2.884 392 T HA 0.506 4.862 4.350 0.010 0.000 0.298 392 T C 0.306 174.976 174.700 -0.051 0.000 0.998 392 T CA 0.133 62.218 62.100 -0.026 0.000 1.124 392 T CB 1.335 70.208 68.868 0.009 0.000 0.931 392 T HN 1.151 nan 8.240 nan 0.000 0.531 393 V N 5.022 124.912 119.914 -0.040 0.000 2.443 393 V HA 0.326 4.452 4.120 0.010 0.000 0.293 393 V C -0.053 176.044 176.094 0.004 0.000 1.021 393 V CA -0.743 61.537 62.300 -0.034 0.000 0.848 393 V CB 1.485 33.278 31.823 -0.050 0.000 0.998 393 V HN 0.897 nan 8.190 nan 0.000 0.424 394 M N 4.562 124.183 119.600 0.035 0.000 2.497 394 M HA 0.388 4.874 4.480 0.010 0.000 0.336 394 M C 0.952 177.305 176.300 0.089 0.000 1.378 394 M CA 0.129 55.468 55.300 0.066 0.000 1.375 394 M CB 0.565 33.221 32.600 0.093 0.000 1.337 394 M HN 0.795 nan 8.290 nan 0.000 0.461 395 G N 1.128 109.970 108.800 0.071 0.000 2.535 395 G HA2 0.484 4.451 3.960 0.010 0.000 0.282 395 G HA3 0.484 4.451 3.960 0.010 0.000 0.282 395 G C 0.867 175.828 174.900 0.102 0.000 1.350 395 G CA -0.057 45.088 45.100 0.075 0.000 1.039 395 G HN 0.733 nan 8.290 nan 0.000 0.509 396 A N -1.071 121.812 122.820 0.105 0.000 1.940 396 A HA -0.067 4.259 4.320 0.010 0.000 0.219 396 A C 2.583 180.243 177.584 0.126 0.000 1.176 396 A CA 3.034 55.150 52.037 0.131 0.000 0.631 396 A CB -0.987 18.132 19.000 0.200 0.000 0.814 396 A HN 1.353 nan 8.150 nan 0.000 0.446 397 V N -2.230 117.751 119.914 0.112 0.000 2.594 397 V HA -0.162 3.964 4.120 0.010 0.000 0.253 397 V C 2.031 178.192 176.094 0.111 0.000 1.069 397 V CA 1.656 64.018 62.300 0.104 0.000 1.082 397 V CB -0.840 31.037 31.823 0.091 0.000 0.680 397 V HN 0.423 nan 8.190 nan 0.000 0.469 398 I N -0.109 120.543 120.570 0.137 0.000 2.400 398 I HA -0.029 4.148 4.170 0.010 0.000 0.248 398 I C 2.637 178.923 176.117 0.281 0.000 1.109 398 I CA 1.605 63.029 61.300 0.206 0.000 1.425 398 I CB -0.933 37.185 38.000 0.197 0.000 1.094 398 I HN 0.326 nan 8.210 nan 0.000 0.425 399 M N 0.267 119.999 119.600 0.220 0.000 2.279 399 M HA -0.173 4.313 4.480 0.010 0.000 0.264 399 M C 1.824 178.190 176.300 0.110 0.000 1.062 399 M CA 1.396 56.825 55.300 0.215 0.000 1.099 399 M CB -0.503 32.175 32.600 0.129 0.000 1.394 399 M HN 0.213 nan 8.290 nan 0.000 0.426 400 E N 0.122 120.346 120.200 0.041 0.000 2.333 400 E HA -0.110 4.246 4.350 0.010 0.000 0.198 400 E C 1.977 178.518 176.600 -0.097 0.000 1.007 400 E CA 0.841 57.225 56.400 -0.028 0.000 0.845 400 E CB -0.186 29.516 29.700 0.005 0.000 0.766 400 E HN 0.634 nan 8.360 nan 0.000 0.507 401 G N -0.160 108.493 108.800 -0.245 0.000 2.777 401 G HA2 0.078 4.044 3.960 0.010 0.000 0.211 401 G HA3 0.078 4.044 3.960 0.010 0.000 0.211 401 G C 0.156 174.421 174.900 -1.058 0.000 1.149 401 G CA -0.072 44.603 45.100 -0.709 0.000 0.785 401 G HN -0.006 nan 8.290 nan 0.000 0.536 402 F N -2.153 117.834 119.950 0.061 0.000 2.613 402 F HA 0.480 5.013 4.527 0.010 0.000 0.314 402 F C -0.913 174.950 175.800 0.105 0.000 1.075 402 F CA -1.735 56.318 58.000 0.089 0.000 0.945 402 F CB 1.524 40.624 39.000 0.167 0.000 1.310 402 F HN -0.094 nan 8.300 nan 0.000 0.467 403 Y N 2.234 122.612 120.300 0.131 0.000 2.350 403 Y HA 0.641 5.197 4.550 0.010 0.000 0.340 403 Y C -0.993 174.809 175.900 -0.163 0.000 1.006 403 Y CA -1.400 56.693 58.100 -0.013 0.000 1.166 403 Y CB 0.787 39.250 38.460 0.005 0.000 1.168 403 Y HN 0.297 nan 8.280 nan 0.000 0.502 404 V N 7.456 127.095 119.914 -0.457 0.000 2.409 404 V HA 0.360 4.486 4.120 0.010 0.000 0.291 404 V C -0.682 174.852 176.094 -0.933 0.000 1.020 404 V CA -1.035 60.780 62.300 -0.808 0.000 0.848 404 V CB 1.383 32.784 31.823 -0.704 0.000 0.990 404 V HN 0.559 nan 8.190 nan 0.000 0.430 405 V N 5.613 124.905 119.914 -1.036 0.000 2.350 405 V HA 0.410 4.536 4.120 0.010 0.000 0.276 405 V C -0.388 175.207 176.094 -0.832 0.000 1.028 405 V CA -0.273 61.545 62.300 -0.803 0.000 0.860 405 V CB 0.982 32.447 31.823 -0.596 0.000 0.990 405 V HN 0.714 nan 8.190 nan 0.000 0.453 406 F N 2.991 122.410 119.950 -0.886 0.000 2.451 406 F HA 0.282 4.816 4.527 0.011 0.000 0.356 406 F C 0.761 176.178 175.800 -0.638 0.000 1.178 406 F CA -0.427 56.986 58.000 -0.979 0.000 1.210 406 F CB 0.491 38.370 39.000 -1.870 0.000 1.504 406 F HN 0.427 nan 8.300 nan 0.000 0.598 407 D N 3.149 123.414 120.400 -0.225 0.000 2.522 407 D HA 0.118 4.764 4.640 0.010 0.000 0.218 407 D C 1.395 177.702 176.300 0.012 0.000 1.149 407 D CA 0.032 53.975 54.000 -0.096 0.000 0.981 407 D CB 0.282 41.032 40.800 -0.082 0.000 1.041 407 D HN 0.439 nan 8.370 nan 0.000 0.518 408 R N 1.673 122.214 120.500 0.068 0.000 2.096 408 R HA -0.120 4.226 4.340 0.010 0.000 0.235 408 R C 2.026 178.428 176.300 0.169 0.000 1.127 408 R CA 1.440 57.672 56.100 0.220 0.000 0.968 408 R CB -0.055 30.395 30.300 0.251 0.000 0.861 408 R HN 0.371 nan 8.270 nan 0.000 0.440 409 A N 1.114 124.001 122.820 0.111 0.000 1.972 409 A HA -0.140 4.186 4.320 0.010 0.000 0.219 409 A C 1.735 179.342 177.584 0.039 0.000 1.169 409 A CA 1.235 53.319 52.037 0.079 0.000 0.635 409 A CB -0.147 18.890 19.000 0.061 0.000 0.810 409 A HN 0.230 nan 8.150 nan 0.000 0.446 410 R N -1.555 118.949 120.500 0.007 0.000 2.509 410 R HA 0.199 4.545 4.340 0.010 0.000 0.300 410 R C -0.014 176.282 176.300 -0.007 0.000 0.985 410 R CA 0.189 56.270 56.100 -0.032 0.000 1.092 410 R CB 0.123 30.353 30.300 -0.116 0.000 1.237 410 R HN 0.472 nan 8.270 nan 0.000 0.546 411 K N 2.214 122.644 120.400 0.051 0.000 3.451 411 K HA -0.238 4.088 4.320 0.010 0.000 0.273 411 K C -1.128 175.524 176.600 0.087 0.000 0.944 411 K CA 0.837 57.178 56.287 0.091 0.000 0.734 411 K CB -0.664 31.871 32.500 0.058 0.000 1.437 411 K HN 0.458 nan 8.250 nan 0.000 0.454 412 R N 0.214 120.760 120.500 0.076 0.000 2.680 412 R HA 0.603 4.949 4.340 0.010 0.000 0.269 412 R C -0.904 175.443 176.300 0.078 0.000 1.026 412 R CA -1.159 54.998 56.100 0.095 0.000 0.889 412 R CB 1.117 31.441 30.300 0.040 0.000 1.241 412 R HN 0.085 nan 8.270 nan 0.000 0.463 413 I N 1.338 121.959 120.570 0.084 0.000 2.406 413 I HA 0.462 4.638 4.170 0.010 0.000 0.290 413 I C 0.115 176.123 176.117 -0.182 0.000 0.999 413 I CA -0.933 60.243 61.300 -0.207 0.000 1.124 413 I CB 2.245 40.039 38.000 -0.344 0.000 1.289 413 I HN 0.877 nan 8.210 nan 0.000 0.441 414 G N 5.310 113.777 108.800 -0.555 0.000 2.389 414 G HA2 0.723 4.689 3.960 0.010 0.000 0.328 414 G HA3 0.723 4.689 3.960 0.010 0.000 0.328 414 G C -1.303 173.054 174.900 -0.905 0.000 1.133 414 G CA -0.233 44.286 45.100 -0.968 0.000 0.891 414 G HN 0.332 nan 8.290 nan 0.000 0.485 415 F N 0.417 120.020 119.950 -0.577 0.000 2.540 415 F HA 0.747 5.280 4.527 0.010 0.000 0.317 415 F C 0.393 176.029 175.800 -0.272 0.000 1.104 415 F CA -0.621 57.156 58.000 -0.370 0.000 0.913 415 F CB 2.736 41.550 39.000 -0.311 0.000 1.170 415 F HN 0.719 nan 8.300 nan 0.000 0.450 416 A N 1.439 124.307 122.820 0.079 0.000 2.572 416 A HA 0.737 5.063 4.320 0.010 0.000 0.295 416 A C -1.413 176.400 177.584 0.382 0.000 1.072 416 A CA -0.852 51.275 52.037 0.150 0.000 0.691 416 A CB 1.136 20.053 19.000 -0.139 0.000 1.291 416 A HN 0.465 nan 8.150 nan 0.000 0.404 417 V N 1.765 121.881 119.914 0.336 0.000 2.540 417 V HA 0.200 4.326 4.120 0.010 0.000 0.297 417 V C 1.220 177.423 176.094 0.181 0.000 1.024 417 V CA 0.522 62.929 62.300 0.179 0.000 1.105 417 V CB 1.066 32.932 31.823 0.070 0.000 0.938 417 V HN 0.926 nan 8.190 nan 0.000 0.482 418 S N 4.192 119.932 115.700 0.067 0.000 2.549 418 S HA 0.365 4.841 4.470 0.010 0.000 0.279 418 S C 1.295 176.011 174.600 0.192 0.000 1.321 418 S CA -0.150 58.135 58.200 0.141 0.000 1.054 418 S CB 1.225 64.468 63.200 0.071 0.000 0.899 418 S HN 0.994 nan 8.310 nan 0.000 0.497 419 A N 3.247 126.128 122.820 0.102 0.000 2.172 419 A HA -0.018 4.308 4.320 0.010 0.000 0.216 419 A C 1.761 179.365 177.584 0.032 0.000 1.154 419 A CA 1.169 53.239 52.037 0.055 0.000 0.701 419 A CB -1.049 17.940 19.000 -0.018 0.000 0.789 419 A HN 1.227 nan 8.150 nan 0.000 0.465 420 c N -0.850 117.772 118.600 0.035 0.000 2.994 420 c HA 0.390 4.966 4.570 0.010 0.000 0.284 420 c C 0.738 174.825 174.090 -0.005 0.000 1.404 420 c CA -0.451 55.872 56.329 -0.009 0.000 1.775 420 c CB -1.945 40.549 42.510 -0.027 0.000 2.458 420 c HN 0.651 nan 8.230 nan 0.000 0.593 421 H N 0.324 119.366 119.070 -0.046 0.000 2.629 421 H HA 0.526 5.088 4.556 0.010 0.000 0.357 421 H C -0.698 174.614 175.328 -0.027 0.000 1.121 421 H CA -0.199 55.801 56.048 -0.080 0.000 1.406 421 H CB 0.870 30.537 29.762 -0.158 0.000 1.456 421 H HN 0.158 nan 8.280 nan 0.000 0.579 422 V N 5.849 125.692 119.914 -0.118 0.000 2.530 422 V HA 0.178 4.304 4.120 0.010 0.000 0.282 422 V C 0.673 176.615 176.094 -0.253 0.000 1.048 422 V CA -0.036 62.112 62.300 -0.254 0.000 0.997 422 V CB 0.383 32.078 31.823 -0.213 0.000 0.987 422 V HN 1.051 nan 8.190 nan 0.000 0.477 423 H N 2.605 121.447 119.070 -0.380 0.000 3.110 423 H HA 0.688 5.250 4.556 0.010 0.000 0.277 423 H C -1.461 173.664 175.328 -0.338 0.000 1.571 423 H CA -0.797 55.050 56.048 -0.335 0.000 1.206 423 H CB 1.676 31.297 29.762 -0.235 0.000 1.852 423 H HN 0.630 nan 8.280 nan 0.000 0.629 424 D N -1.572 118.760 120.400 -0.114 0.000 2.687 424 D HA 0.109 4.755 4.640 0.010 0.000 0.264 424 D C 0.779 177.058 176.300 -0.035 0.000 1.091 424 D CA -0.455 53.452 54.000 -0.155 0.000 1.123 424 D CB 0.901 41.628 40.800 -0.121 0.000 1.407 424 D HN 0.721 nan 8.370 nan 0.000 0.591 425 E N -0.842 119.197 120.200 -0.268 0.000 2.418 425 E HA -0.027 4.329 4.350 0.010 0.000 0.197 425 E C 0.670 177.012 176.600 -0.431 0.000 1.026 425 E CA 0.662 56.823 56.400 -0.399 0.000 0.862 425 E CB -0.442 28.876 29.700 -0.636 0.000 0.799 425 E HN 0.478 nan 8.360 nan 0.000 0.518 426 F N 0.679 120.667 119.950 0.063 0.000 2.622 426 F HA 0.353 4.886 4.527 0.010 0.000 0.288 426 F C 1.108 176.937 175.800 0.047 0.000 1.120 426 F CA -0.381 57.651 58.000 0.052 0.000 1.423 426 F CB 0.591 39.624 39.000 0.056 0.000 1.127 426 F HN -0.240 nan 8.300 nan 0.000 0.588 427 R N -0.701 119.915 120.500 0.193 0.000 2.771 427 R HA 0.554 4.900 4.340 0.010 0.000 0.274 427 R C -0.966 175.377 176.300 0.072 0.000 0.987 427 R CA -0.578 55.597 56.100 0.125 0.000 0.908 427 R CB 2.261 32.640 30.300 0.132 0.000 1.213 427 R HN -0.194 nan 8.270 nan 0.000 0.468 428 T N -0.061 114.514 114.554 0.036 0.000 2.896 428 T HA 0.667 5.023 4.350 0.010 0.000 0.297 428 T C -0.727 173.980 174.700 0.012 0.000 1.108 428 T CA -0.412 61.710 62.100 0.037 0.000 1.004 428 T CB 1.588 70.404 68.868 -0.086 0.000 1.159 428 T HN 0.668 nan 8.240 nan 0.000 0.499 429 A N 1.601 124.345 122.820 -0.126 0.000 2.386 429 A HA 0.783 5.109 4.320 0.010 0.000 0.246 429 A C 0.365 177.852 177.584 -0.162 0.000 1.089 429 A CA 0.147 52.001 52.037 -0.304 0.000 0.790 429 A CB -0.340 18.159 19.000 -0.835 0.000 1.042 429 A HN 1.494 nan 8.150 nan 0.000 0.497 430 A N -0.415 122.417 122.820 0.019 0.000 2.587 430 A HA 0.660 4.986 4.320 0.010 0.000 0.293 430 A C -1.343 176.340 177.584 0.166 0.000 1.087 430 A CA -0.399 51.685 52.037 0.077 0.000 0.692 430 A CB 1.484 20.504 19.000 0.034 0.000 1.291 430 A HN 1.455 nan 8.150 nan 0.000 0.407 431 V N 1.599 121.580 119.914 0.112 0.000 2.488 431 V HA 0.517 4.644 4.120 0.010 0.000 0.293 431 V C -0.689 175.368 176.094 -0.063 0.000 1.027 431 V CA -0.303 62.023 62.300 0.043 0.000 0.862 431 V CB 1.322 33.232 31.823 0.146 0.000 1.008 431 V HN 0.951 nan 8.190 nan 0.000 0.428 432 E N 2.397 122.460 120.200 -0.229 0.000 2.340 432 E HA 0.857 5.213 4.350 0.010 0.000 0.273 432 E C -0.127 176.059 176.600 -0.690 0.000 0.891 432 E CA -0.754 55.456 56.400 -0.317 0.000 0.757 432 E CB 3.045 32.702 29.700 -0.072 0.000 1.231 432 E HN 0.872 nan 8.360 nan 0.000 0.439 433 G N 1.586 109.802 108.800 -0.973 0.000 2.506 433 G HA2 0.469 4.435 3.960 0.010 0.000 0.292 433 G HA3 0.469 4.435 3.960 0.010 0.000 0.292 433 G C -2.991 171.502 174.900 -0.680 0.000 1.425 433 G CA -0.746 43.558 45.100 -1.326 0.000 0.788 433 G HN 0.373 nan 8.290 nan 0.000 0.490 434 P HA 0.781 nan 4.420 nan 0.000 0.285 434 P C -1.602 175.323 177.300 -0.625 0.000 1.285 434 P CA -0.637 62.226 63.100 -0.395 0.000 0.854 434 P CB 1.774 33.540 31.700 0.109 0.000 1.180 435 F N -1.063 118.906 119.950 0.033 0.000 2.540 435 F HA 0.279 4.812 4.527 0.010 0.000 0.317 435 F C 0.207 176.045 175.800 0.063 0.000 1.104 435 F CA -1.165 56.871 58.000 0.060 0.000 0.913 435 F CB 2.028 41.097 39.000 0.115 0.000 1.170 435 F HN -0.080 nan 8.300 nan 0.000 0.450 436 V N 2.422 122.464 119.914 0.212 0.000 2.439 436 V HA 0.278 4.404 4.120 0.010 0.000 0.271 436 V C -0.138 176.025 176.094 0.115 0.000 1.040 436 V CA 0.238 62.618 62.300 0.134 0.000 1.002 436 V CB 0.543 32.421 31.823 0.091 0.000 1.000 436 V HN 0.811 nan 8.190 nan 0.000 0.477 437 T N 6.848 121.461 114.554 0.097 0.000 2.881 437 T HA 0.552 4.908 4.350 0.010 0.000 0.291 437 T C -0.379 174.347 174.700 0.044 0.000 0.990 437 T CA -0.432 61.701 62.100 0.054 0.000 0.976 437 T CB 1.067 69.969 68.868 0.056 0.000 0.970 437 T HN 0.320 nan 8.240 nan 0.000 0.438 438 L N 2.442 123.679 121.223 0.023 0.000 2.379 438 L HA 0.417 4.763 4.340 0.010 0.000 0.269 438 L C 0.350 177.230 176.870 0.017 0.000 1.084 438 L CA -0.695 54.158 54.840 0.021 0.000 0.802 438 L CB 0.464 42.531 42.059 0.014 0.000 1.175 438 L HN 0.718 nan 8.230 nan 0.000 0.448 439 D N 2.082 122.494 120.400 0.020 0.000 2.701 439 D HA -0.226 4.420 4.640 0.010 0.000 0.235 439 D C 1.104 177.417 176.300 0.023 0.000 1.155 439 D CA 0.773 54.784 54.000 0.018 0.000 0.649 439 D CB -0.434 40.371 40.800 0.008 0.000 1.050 439 D HN 0.619 nan 8.370 nan 0.000 0.425 440 M N -0.467 119.153 119.600 0.033 0.000 2.446 440 M HA -0.134 4.352 4.480 0.010 0.000 0.263 440 M C 1.896 178.223 176.300 0.046 0.000 1.066 440 M CA 1.056 56.381 55.300 0.041 0.000 1.087 440 M CB 0.007 32.639 32.600 0.052 0.000 1.406 440 M HN -0.048 nan 8.290 nan 0.000 0.459 441 E N 0.704 120.928 120.200 0.040 0.000 2.204 441 E HA -0.146 4.210 4.350 0.010 0.000 0.194 441 E C 1.175 177.797 176.600 0.036 0.000 0.989 441 E CA 0.980 57.403 56.400 0.039 0.000 0.824 441 E CB -0.358 29.360 29.700 0.029 0.000 0.756 441 E HN 0.542 nan 8.360 nan 0.000 0.477 442 D N -0.146 120.271 120.400 0.028 0.000 2.371 442 D HA -0.057 4.589 4.640 0.010 0.000 0.221 442 D C 1.413 177.734 176.300 0.036 0.000 0.986 442 D CA 0.292 54.306 54.000 0.022 0.000 0.899 442 D CB -0.116 40.689 40.800 0.008 0.000 0.902 442 D HN 0.183 nan 8.370 nan 0.000 0.530 443 c N 0.724 119.353 118.600 0.049 0.000 2.514 443 c HA 0.195 4.771 4.570 0.010 0.000 0.271 443 c C 1.652 175.807 174.090 0.109 0.000 1.399 443 c CA -0.385 55.984 56.329 0.068 0.000 1.765 443 c CB -0.818 41.738 42.510 0.078 0.000 1.893 443 c HN 0.207 nan 8.230 nan 0.000 0.531 444 G N -0.799 108.064 108.800 0.105 0.000 2.403 444 G HA2 0.385 4.351 3.960 0.010 0.000 0.259 444 G HA3 0.385 4.351 3.960 0.010 0.000 0.259 444 G C -0.984 174.017 174.900 0.169 0.000 1.244 444 G CA 0.044 45.227 45.100 0.139 0.000 0.849 444 G HN 0.409 nan 8.290 nan 0.000 0.532 445 Y N 2.476 122.837 120.300 0.101 0.000 2.308 445 Y HA 0.368 4.924 4.550 0.010 0.000 0.329 445 Y C -0.083 175.875 175.900 0.097 0.000 1.111 445 Y CA -0.948 57.222 58.100 0.115 0.000 1.179 445 Y CB 0.995 39.568 38.460 0.187 0.000 1.201 445 Y HN 0.404 nan 8.280 nan 0.000 0.483 446 N N 7.412 125.683 118.700 -0.714 0.000 2.399 446 N HA 0.341 5.087 4.740 0.010 0.000 0.280 446 N C -0.428 174.593 175.510 -0.814 0.000 1.008 446 N CA -0.413 52.315 53.050 -0.537 0.000 0.894 446 N CB 1.900 40.225 38.487 -0.270 0.000 1.273 446 N HN 0.662 nan 8.380 nan 0.000 0.486 447 I N 0.000 120.299 120.570 -0.451 0.000 2.984 447 I HA 0.000 4.176 4.170 0.010 0.000 0.288 447 I CA 0.000 61.189 61.300 -0.184 0.000 1.566 447 I CB 0.000 38.017 38.000 0.029 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494