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 1p6c_1_A DATA FIRST_RESID 34 DATA SEQUENCE GDRINTVRGP ITISEAGFTL THEHICGSSA GFLRAWPEFF GSRKALAEKA DATA SEQUENCE VRGLRRARAA GVRTIVDVST FDIGRDVSLL AEVSRAADVH IVAATGLWFD DATA SEQUENCE PPLSMRLRSV EELTQFFLRE IQYGIEDTGI RAGIIXVATT GKATPFQELV DATA SEQUENCE LKAAARASLA TGVPVTTHTA ASQRDGEQQA AIFESEGLSP SRVCIGHSDD DATA SEQUENCE TDDLSYLTAL AARGYLIGLD GIPWSAIGLE DNASASALLG IRSWQTRALL DATA SEQUENCE IKALIDQGYM KQILVSNDWT FGFSSYVTNI MDVMDRVNPD GMAFIPLRVI DATA SEQUENCE PFLREKGVPQ ETLAGITVTN PARFLSPTLR A 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 34 G C 0.000 174.876 174.900 -0.039 0.000 0.946 34 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 35 D N 0.138 120.516 120.400 -0.037 0.000 2.431 35 D HA 0.182 4.823 4.640 0.002 0.000 0.227 35 D C 1.051 177.328 176.300 -0.039 0.000 1.030 35 D CA 0.205 54.185 54.000 -0.033 0.000 0.897 35 D CB 0.313 41.097 40.800 -0.027 0.000 1.058 35 D HN 0.272 nan 8.370 nan 0.000 0.500 36 R N 0.186 120.659 120.500 -0.045 0.000 2.778 36 R HA 0.673 5.014 4.340 0.002 0.000 0.277 36 R C -0.516 175.745 176.300 -0.064 0.000 0.977 36 R CA -0.822 55.246 56.100 -0.054 0.000 0.950 36 R CB 2.419 32.690 30.300 -0.049 0.000 1.165 36 R HN -0.000 nan 8.270 nan 0.000 0.474 37 I N 1.888 122.412 120.570 -0.077 0.000 2.441 37 I HA 0.221 4.392 4.170 0.002 0.000 0.295 37 I C -0.274 175.791 176.117 -0.086 0.000 0.994 37 I CA -1.020 60.229 61.300 -0.084 0.000 1.144 37 I CB 1.742 39.688 38.000 -0.091 0.000 1.314 37 I HN 0.314 nan 8.210 nan 0.000 0.445 38 N N 4.071 122.726 118.700 -0.075 0.000 2.488 38 N HA 0.291 5.032 4.740 0.002 0.000 0.274 38 N C -0.148 175.327 175.510 -0.059 0.000 1.111 38 N CA -0.078 52.933 53.050 -0.065 0.000 0.974 38 N CB 1.489 39.942 38.487 -0.058 0.000 1.089 38 N HN 0.697 nan 8.380 nan 0.000 0.465 39 T N -3.299 111.227 114.554 -0.047 0.000 2.910 39 T HA 0.327 4.678 4.350 0.002 0.000 0.287 39 T C 1.183 175.880 174.700 -0.004 0.000 1.050 39 T CA -0.828 61.260 62.100 -0.020 0.000 1.011 39 T CB 0.775 69.640 68.868 -0.005 0.000 1.195 39 T HN 0.128 nan 8.240 nan 0.000 0.540 40 V N -0.818 119.104 119.914 0.014 0.000 3.444 40 V HA 0.271 4.392 4.120 0.002 0.000 0.271 40 V C 1.851 177.954 176.094 0.014 0.000 1.188 40 V CA 0.732 63.038 62.300 0.010 0.000 1.168 40 V CB -1.260 30.572 31.823 0.015 0.000 0.810 40 V HN 0.844 nan 8.190 nan 0.000 0.500 41 R N 0.413 120.931 120.500 0.029 0.000 2.397 41 R HA 0.528 4.869 4.340 0.002 0.000 0.241 41 R C 0.897 177.207 176.300 0.016 0.000 0.914 41 R CA 0.583 56.702 56.100 0.031 0.000 1.071 41 R CB 0.986 31.323 30.300 0.061 0.000 1.116 41 R HN 0.708 nan 8.270 nan 0.000 0.524 42 G N 1.186 109.987 108.800 0.001 0.000 2.334 42 G HA2 -0.103 3.858 3.960 0.002 0.000 0.315 42 G HA3 -0.103 3.858 3.960 0.002 0.000 0.315 42 G C -3.132 171.749 174.900 -0.032 0.000 1.284 42 G CA -1.194 43.896 45.100 -0.015 0.000 0.985 42 G HN -0.163 nan 8.290 nan 0.000 0.504 43 P HA 0.637 nan 4.420 nan 0.000 0.282 43 P C -0.210 177.048 177.300 -0.070 0.000 1.249 43 P CA -0.346 62.720 63.100 -0.057 0.000 0.806 43 P CB 1.235 32.907 31.700 -0.046 0.000 0.984 44 I N -1.691 118.814 120.570 -0.108 0.000 2.934 44 I HA 0.651 4.822 4.170 0.002 0.000 0.306 44 I C -0.140 175.913 176.117 -0.107 0.000 1.110 44 I CA -0.990 60.227 61.300 -0.138 0.000 1.019 44 I CB 2.412 40.227 38.000 -0.309 0.000 1.227 44 I HN 0.261 nan 8.210 nan 0.000 0.434 45 T N 1.330 115.835 114.554 -0.080 0.000 2.899 45 T HA 0.395 4.746 4.350 0.002 0.000 0.284 45 T C 1.388 176.054 174.700 -0.057 0.000 1.004 45 T CA -0.768 61.299 62.100 -0.055 0.000 1.043 45 T CB 1.188 70.037 68.868 -0.031 0.000 1.013 45 T HN 0.558 nan 8.240 nan 0.000 0.518 46 I N 1.714 122.260 120.570 -0.042 0.000 2.185 46 I HA -0.228 3.943 4.170 0.002 0.000 0.246 46 I C 2.805 178.913 176.117 -0.015 0.000 1.088 46 I CA 2.044 63.326 61.300 -0.031 0.000 1.347 46 I CB -1.718 36.268 38.000 -0.024 0.000 1.041 46 I HN 0.890 nan 8.210 nan 0.000 0.415 47 S N 0.156 115.851 115.700 -0.008 0.000 2.447 47 S HA -0.150 4.321 4.470 0.002 0.000 0.233 47 S C 1.736 176.350 174.600 0.023 0.000 1.006 47 S CA 0.791 58.996 58.200 0.008 0.000 0.957 47 S CB -0.406 62.799 63.200 0.009 0.000 0.773 47 S HN 0.504 nan 8.310 nan 0.000 0.507 48 E N 1.516 121.722 120.200 0.010 0.000 2.150 48 E HA 0.050 4.401 4.350 0.002 0.000 0.193 48 E C 2.302 178.949 176.600 0.077 0.000 0.985 48 E CA 0.736 57.161 56.400 0.042 0.000 0.814 48 E CB -0.353 29.340 29.700 -0.012 0.000 0.752 48 E HN 0.686 nan 8.360 nan 0.000 0.466 49 A N 1.233 124.063 122.820 0.016 0.000 1.908 49 A HA -0.049 4.271 4.320 0.002 0.000 0.218 49 A C 1.633 179.305 177.584 0.146 0.000 1.181 49 A CA 1.516 53.593 52.037 0.067 0.000 0.627 49 A CB -1.297 17.717 19.000 0.022 0.000 0.818 49 A HN 0.388 nan 8.150 nan 0.000 0.445 50 G N -1.467 107.401 108.800 0.113 0.000 2.591 50 G HA2 -0.244 3.717 3.960 0.002 0.000 0.278 50 G HA3 -0.244 3.717 3.960 0.002 0.000 0.278 50 G C 0.052 175.060 174.900 0.179 0.000 1.293 50 G CA 0.055 45.234 45.100 0.132 0.000 0.930 50 G HN 1.157 nan 8.290 nan 0.000 0.562 51 F N 2.385 122.362 119.950 0.044 0.000 2.512 51 F HA 0.374 4.902 4.527 0.001 0.000 0.406 51 F C 1.103 176.934 175.800 0.052 0.000 0.990 51 F CA 0.952 58.977 58.000 0.040 0.000 1.137 51 F CB -0.150 38.869 39.000 0.032 0.000 0.960 51 F HN 0.467 nan 8.300 nan 0.000 0.533 52 T N 7.855 122.661 114.554 0.419 0.000 2.824 52 T HA 0.473 4.824 4.350 0.002 0.000 0.282 52 T C -0.317 174.568 174.700 0.309 0.000 0.993 52 T CA -0.673 61.612 62.100 0.308 0.000 0.967 52 T CB 1.180 70.147 68.868 0.165 0.000 0.960 52 T HN 0.358 nan 8.240 nan 0.000 0.441 53 L N 3.539 124.912 121.223 0.250 0.000 2.257 53 L HA 0.311 4.652 4.340 0.002 0.000 0.290 53 L C 1.773 178.726 176.870 0.139 0.000 1.044 53 L CA -0.540 54.420 54.840 0.200 0.000 0.810 53 L CB 1.080 43.237 42.059 0.162 0.000 1.193 53 L HN 0.872 nan 8.230 nan 0.000 0.425 54 T N -1.880 112.748 114.554 0.124 0.000 3.129 54 T HA -0.038 4.312 4.350 0.002 0.000 0.251 54 T C 0.502 175.271 174.700 0.116 0.000 1.117 54 T CA 0.404 62.568 62.100 0.108 0.000 1.034 54 T CB -0.294 68.622 68.868 0.081 0.000 0.968 54 T HN 0.633 nan 8.240 nan 0.000 0.526 55 H N 0.409 119.470 119.070 -0.015 0.000 3.059 55 H HA 0.408 4.966 4.556 0.002 0.000 0.302 55 H C -0.976 174.283 175.328 -0.116 0.000 1.264 55 H CA -0.585 55.414 56.048 -0.082 0.000 1.615 55 H CB 0.550 30.273 29.762 -0.065 0.000 1.795 55 H HN 0.081 nan 8.280 nan 0.000 0.556 56 E N 2.079 122.210 120.200 -0.115 0.000 2.446 56 E HA 0.412 4.763 4.350 0.002 0.000 0.267 56 E C -0.826 175.470 176.600 -0.506 0.000 0.955 56 E CA -0.969 55.358 56.400 -0.122 0.000 0.842 56 E CB 2.142 31.847 29.700 0.009 0.000 1.504 56 E HN 0.551 nan 8.360 nan 0.000 0.438 57 H N 0.215 119.256 119.070 -0.049 0.000 3.029 57 H HA 0.257 4.814 4.556 0.002 0.000 0.358 57 H C 0.747 176.015 175.328 -0.099 0.000 1.129 57 H CA -0.475 55.501 56.048 -0.120 0.000 1.230 57 H CB 1.613 31.244 29.762 -0.218 0.000 1.827 57 H HN 0.264 nan 8.280 nan 0.000 0.530 58 I N 0.527 121.154 120.570 0.095 0.000 2.400 58 I HA -0.054 4.117 4.170 0.002 0.000 0.248 58 I C 1.146 177.330 176.117 0.112 0.000 1.109 58 I CA 1.032 62.454 61.300 0.203 0.000 1.425 58 I CB 0.034 38.129 38.000 0.157 0.000 1.094 58 I HN 0.368 nan 8.210 nan 0.000 0.425 59 C N 0.314 119.603 119.300 -0.018 0.000 2.782 59 C HA 0.739 5.200 4.460 0.002 0.000 0.328 59 C C 0.191 175.052 174.990 -0.214 0.000 1.145 59 C CA -0.567 58.376 59.018 -0.126 0.000 1.358 59 C CB 0.754 28.372 27.740 -0.203 0.000 1.841 59 C HN 0.505 nan 8.230 nan 0.000 0.477 60 G N 3.654 112.270 108.800 -0.308 0.000 2.547 60 G HA2 0.566 4.527 3.960 0.002 0.000 0.327 60 G HA3 0.566 4.527 3.960 0.002 0.000 0.327 60 G C -0.225 174.558 174.900 -0.195 0.000 1.118 60 G CA 0.230 45.045 45.100 -0.475 0.000 1.022 60 G HN 0.991 nan 8.290 nan 0.000 0.464 61 S N 1.152 116.729 115.700 -0.205 0.000 3.952 61 S HA 0.848 5.319 4.470 0.002 0.000 0.293 61 S C -0.153 174.342 174.600 -0.175 0.000 1.090 61 S CA -0.331 57.795 58.200 -0.123 0.000 1.264 61 S CB 1.151 64.363 63.200 0.020 0.000 1.393 61 S HN 0.580 nan 8.310 nan 0.000 0.757 62 S N 0.454 116.082 115.700 -0.121 0.000 2.595 62 S HA 0.768 5.239 4.470 0.002 0.000 0.281 62 S C -0.777 173.802 174.600 -0.034 0.000 1.117 62 S CA -0.307 57.844 58.200 -0.082 0.000 0.873 62 S CB 1.445 64.600 63.200 -0.075 0.000 1.108 62 S HN 1.049 nan 8.310 nan 0.000 0.477 63 A N 0.680 123.398 122.820 -0.170 0.000 2.566 63 A HA 0.473 4.794 4.320 0.002 0.000 0.245 63 A C 1.579 179.133 177.584 -0.050 0.000 1.056 63 A CA 0.704 52.569 52.037 -0.286 0.000 0.757 63 A CB -1.305 17.308 19.000 -0.644 0.000 0.979 63 A HN 2.109 nan 8.150 nan 0.000 0.508 64 G N 1.632 110.429 108.800 -0.004 0.000 2.257 64 G HA2 -0.398 3.563 3.960 0.002 0.000 0.267 64 G HA3 -0.398 3.563 3.960 0.002 0.000 0.267 64 G C 0.926 175.909 174.900 0.139 0.000 0.984 64 G CA 1.124 46.267 45.100 0.072 0.000 0.626 64 G HN 1.257 nan 8.290 nan 0.000 0.540 65 F N 0.827 120.804 119.950 0.045 0.000 2.095 65 F HA 0.026 4.554 4.527 0.001 0.000 0.298 65 F C 2.489 178.410 175.800 0.202 0.000 1.104 65 F CA 2.463 60.533 58.000 0.117 0.000 1.232 65 F CB -0.224 38.825 39.000 0.083 0.000 0.987 65 F HN 0.270 nan 8.300 nan 0.000 0.475 66 L N 0.525 121.942 121.223 0.323 0.000 2.083 66 L HA -0.144 4.197 4.340 0.002 0.000 0.209 66 L C 2.356 179.308 176.870 0.137 0.000 1.083 66 L CA 1.689 56.682 54.840 0.254 0.000 0.752 66 L CB -0.543 41.601 42.059 0.141 0.000 0.899 66 L HN 0.019 nan 8.230 nan 0.000 0.433 67 R N -0.728 119.827 120.500 0.092 0.000 2.127 67 R HA 0.088 4.429 4.340 0.002 0.000 0.217 67 R C 2.175 178.500 176.300 0.042 0.000 1.074 67 R CA 0.956 57.095 56.100 0.064 0.000 0.991 67 R CB -0.375 29.958 30.300 0.056 0.000 0.895 67 R HN 0.509 nan 8.270 nan 0.000 0.450 68 A N -0.057 122.770 122.820 0.011 0.000 1.930 68 A HA -0.091 4.230 4.320 0.002 0.000 0.215 68 A C 0.587 178.154 177.584 -0.028 0.000 1.176 68 A CA 0.562 52.579 52.037 -0.034 0.000 0.632 68 A CB 0.026 18.990 19.000 -0.060 0.000 0.819 68 A HN 0.425 nan 8.150 nan 0.000 0.445 69 W N 0.789 121.889 121.300 -0.333 0.000 1.713 69 W HA 0.407 5.068 4.660 0.001 0.000 0.303 69 W C -2.678 173.762 176.519 -0.131 0.000 0.915 69 W CA -2.501 54.654 57.345 -0.317 0.000 1.751 69 W CB 1.036 30.087 29.460 -0.682 0.000 1.955 69 W HN 0.136 nan 8.180 nan 0.000 0.405 70 P HA -0.181 nan 4.420 nan 0.000 0.220 70 P C 0.922 178.406 177.300 0.307 0.000 1.148 70 P CA 1.779 65.064 63.100 0.309 0.000 0.803 70 P CB 0.489 32.310 31.700 0.202 0.000 0.782 71 E N -0.929 119.423 120.200 0.253 0.000 2.333 71 E HA -0.128 4.223 4.350 0.002 0.000 0.198 71 E C 1.574 178.135 176.600 -0.065 0.000 1.007 71 E CA 0.512 57.005 56.400 0.156 0.000 0.845 71 E CB -1.244 28.598 29.700 0.236 0.000 0.766 71 E HN 0.278 nan 8.360 nan 0.000 0.507 72 F N -0.339 119.284 119.950 -0.546 0.000 2.333 72 F HA -0.096 4.432 4.527 0.001 0.000 0.300 72 F C 0.708 176.088 175.800 -0.700 0.000 1.083 72 F CA 0.934 58.384 58.000 -0.916 0.000 1.395 72 F CB 0.156 38.319 39.000 -1.395 0.000 1.056 72 F HN -0.047 nan 8.300 nan 0.000 0.529 73 F N -0.291 119.657 119.950 -0.003 0.000 2.647 73 F HA 0.420 4.949 4.527 0.002 0.000 0.300 73 F C 1.525 177.302 175.800 -0.038 0.000 1.106 73 F CA 0.376 58.376 58.000 -0.000 0.000 1.313 73 F CB 0.367 39.443 39.000 0.127 0.000 1.007 73 F HN 0.102 nan 8.300 nan 0.000 0.536 74 G N 0.661 109.484 108.800 0.039 0.000 4.165 74 G HA2 -0.184 3.777 3.960 0.002 0.000 0.211 74 G HA3 -0.184 3.777 3.960 0.002 0.000 0.211 74 G C 0.195 175.148 174.900 0.088 0.000 1.469 74 G CA 0.042 45.168 45.100 0.043 0.000 0.964 74 G HN 0.920 nan 8.290 nan 0.000 0.613 75 S N -1.259 114.523 115.700 0.136 0.000 2.611 75 S HA 0.636 5.107 4.470 0.002 0.000 0.270 75 S C 0.311 174.985 174.600 0.125 0.000 1.131 75 S CA 0.658 58.933 58.200 0.126 0.000 0.826 75 S CB 1.439 64.686 63.200 0.079 0.000 1.095 75 S HN 0.888 nan 8.310 nan 0.000 0.461 76 R N 0.959 121.521 120.500 0.103 0.000 2.096 76 R HA -0.024 4.317 4.340 0.002 0.000 0.235 76 R C 1.697 178.014 176.300 0.029 0.000 1.127 76 R CA 1.724 57.860 56.100 0.060 0.000 0.968 76 R CB -0.429 29.901 30.300 0.051 0.000 0.861 76 R HN 0.763 nan 8.270 nan 0.000 0.440 77 K N -0.361 120.058 120.400 0.031 0.000 2.097 77 K HA -0.106 4.215 4.320 0.002 0.000 0.206 77 K C 1.977 178.581 176.600 0.007 0.000 1.049 77 K CA 1.440 57.735 56.287 0.013 0.000 0.933 77 K CB -0.060 32.449 32.500 0.014 0.000 0.717 77 K HN 0.202 nan 8.250 nan 0.000 0.442 78 A N 0.970 123.805 122.820 0.025 0.000 1.930 78 A HA -0.077 4.244 4.320 0.002 0.000 0.215 78 A C 2.032 179.625 177.584 0.015 0.000 1.176 78 A CA 0.724 52.774 52.037 0.022 0.000 0.632 78 A CB -0.345 18.678 19.000 0.039 0.000 0.819 78 A HN 0.226 nan 8.150 nan 0.000 0.445 79 L N -0.095 121.143 121.223 0.025 0.000 2.046 79 L HA -0.059 4.282 4.340 0.002 0.000 0.208 79 L C 2.609 179.444 176.870 -0.057 0.000 1.077 79 L CA 2.144 56.982 54.840 -0.003 0.000 0.747 79 L CB -0.627 41.390 42.059 -0.070 0.000 0.896 79 L HN 0.324 nan 8.230 nan 0.000 0.432 80 A N -0.674 122.112 122.820 -0.056 0.000 1.877 80 A HA -0.233 4.088 4.320 0.002 0.000 0.216 80 A C 2.167 179.686 177.584 -0.109 0.000 1.186 80 A CA 1.859 53.849 52.037 -0.079 0.000 0.620 80 A CB -0.684 18.285 19.000 -0.051 0.000 0.822 80 A HN 0.603 nan 8.150 nan 0.000 0.443 81 E N -0.531 119.622 120.200 -0.079 0.000 2.153 81 E HA -0.188 4.163 4.350 0.002 0.000 0.194 81 E C 2.056 178.575 176.600 -0.135 0.000 0.988 81 E CA 1.271 57.618 56.400 -0.088 0.000 0.811 81 E CB -0.102 29.568 29.700 -0.050 0.000 0.746 81 E HN 0.638 nan 8.360 nan 0.000 0.466 82 K N 0.619 120.937 120.400 -0.136 0.000 2.057 82 K HA -0.155 4.166 4.320 0.002 0.000 0.207 82 K C 2.121 178.407 176.600 -0.523 0.000 1.049 82 K CA 1.189 57.367 56.287 -0.182 0.000 0.931 82 K CB -0.084 32.384 32.500 -0.053 0.000 0.714 82 K HN 0.093 nan 8.250 nan 0.000 0.440 83 A N 0.475 122.901 122.820 -0.656 0.000 1.877 83 A HA -0.110 4.211 4.320 0.002 0.000 0.216 83 A C 2.237 179.387 177.584 -0.722 0.000 1.186 83 A CA 1.540 52.867 52.037 -1.184 0.000 0.620 83 A CB -0.672 17.997 19.000 -0.550 0.000 0.822 83 A HN 0.161 nan 8.150 nan 0.000 0.443 84 V N 0.134 119.833 119.914 -0.357 0.000 2.287 84 V HA -0.301 3.819 4.120 0.002 0.000 0.248 84 V C 2.692 178.679 176.094 -0.178 0.000 1.053 84 V CA 2.360 64.537 62.300 -0.204 0.000 1.027 84 V CB -0.821 30.923 31.823 -0.132 0.000 0.646 84 V HN 0.528 nan 8.190 nan 0.000 0.447 85 R N -0.093 120.296 120.500 -0.185 0.000 2.080 85 R HA -0.132 4.208 4.340 0.002 0.000 0.236 85 R C 2.512 178.755 176.300 -0.093 0.000 1.137 85 R CA 1.643 57.674 56.100 -0.115 0.000 0.943 85 R CB -1.079 29.167 30.300 -0.089 0.000 0.846 85 R HN 0.591 nan 8.270 nan 0.000 0.431 86 G N 1.416 110.123 108.800 -0.156 0.000 2.476 86 G HA2 -0.260 3.701 3.960 0.002 0.000 0.218 86 G HA3 -0.260 3.701 3.960 0.002 0.000 0.218 86 G C 1.468 176.426 174.900 0.096 0.000 1.164 86 G CA 0.831 45.964 45.100 0.055 0.000 0.768 86 G HN 0.148 nan 8.290 nan 0.000 0.560 87 L N -0.268 120.953 121.223 -0.003 0.000 2.083 87 L HA -0.021 4.320 4.340 0.002 0.000 0.209 87 L C 3.132 179.998 176.870 -0.008 0.000 1.083 87 L CA 0.927 55.793 54.840 0.044 0.000 0.752 87 L CB -0.352 41.717 42.059 0.015 0.000 0.899 87 L HN 0.134 nan 8.230 nan 0.000 0.433 88 R N -0.004 120.473 120.500 -0.039 0.000 2.096 88 R HA -0.129 4.212 4.340 0.002 0.000 0.235 88 R C 2.450 178.729 176.300 -0.034 0.000 1.127 88 R CA 1.214 57.290 56.100 -0.041 0.000 0.968 88 R CB -0.308 29.964 30.300 -0.047 0.000 0.861 88 R HN 0.365 nan 8.270 nan 0.000 0.440 89 R N 0.308 120.796 120.500 -0.021 0.000 2.081 89 R HA -0.068 4.273 4.340 0.002 0.000 0.235 89 R C 2.344 178.620 176.300 -0.040 0.000 1.131 89 R CA 1.363 57.449 56.100 -0.023 0.000 0.960 89 R CB -0.328 29.969 30.300 -0.006 0.000 0.856 89 R HN 0.204 nan 8.270 nan 0.000 0.436 90 A N 1.065 123.869 122.820 -0.028 0.000 1.898 90 A HA -0.171 4.150 4.320 0.002 0.000 0.216 90 A C 2.129 179.641 177.584 -0.120 0.000 1.181 90 A CA 1.238 53.231 52.037 -0.073 0.000 0.620 90 A CB -0.422 18.559 19.000 -0.032 0.000 0.819 90 A HN 0.210 nan 8.150 nan 0.000 0.442 91 R N -0.407 120.043 120.500 -0.083 0.000 2.081 91 R HA -0.100 4.241 4.340 0.002 0.000 0.235 91 R C 2.302 178.551 176.300 -0.086 0.000 1.131 91 R CA 1.376 57.423 56.100 -0.089 0.000 0.960 91 R CB -0.390 29.871 30.300 -0.065 0.000 0.856 91 R HN 0.448 nan 8.270 nan 0.000 0.436 92 A N 0.696 123.474 122.820 -0.070 0.000 1.908 92 A HA -0.102 4.219 4.320 0.002 0.000 0.218 92 A C 2.167 179.707 177.584 -0.073 0.000 1.181 92 A CA 1.675 53.676 52.037 -0.060 0.000 0.627 92 A CB -0.687 18.284 19.000 -0.048 0.000 0.818 92 A HN 0.496 nan 8.150 nan 0.000 0.445 93 A N -1.928 120.832 122.820 -0.101 0.000 2.255 93 A HA 0.396 4.717 4.320 0.002 0.000 0.206 93 A C 1.719 179.202 177.584 -0.168 0.000 1.193 93 A CA 1.287 53.252 52.037 -0.121 0.000 0.794 93 A CB -1.032 17.882 19.000 -0.143 0.000 0.794 93 A HN 1.912 nan 8.150 nan 0.000 0.481 94 G N -2.185 106.518 108.800 -0.163 0.000 2.201 94 G HA2 -0.186 3.775 3.960 0.002 0.000 0.212 94 G HA3 -0.186 3.775 3.960 0.002 0.000 0.212 94 G C 0.181 174.897 174.900 -0.307 0.000 0.994 94 G CA -0.058 44.945 45.100 -0.163 0.000 0.644 94 G HN 0.703 nan 8.290 nan 0.000 0.508 95 V N 0.762 120.416 119.914 -0.434 0.000 2.572 95 V HA 0.421 4.542 4.120 0.002 0.000 0.291 95 V C 1.531 177.561 176.094 -0.106 0.000 1.039 95 V CA 0.976 63.033 62.300 -0.406 0.000 1.055 95 V CB 1.343 32.963 31.823 -0.338 0.000 0.969 95 V HN 0.416 nan 8.190 nan 0.000 0.482 96 R N 1.522 122.045 120.500 0.038 0.000 2.342 96 R HA 0.233 4.574 4.340 0.002 0.000 0.204 96 R C 0.068 176.441 176.300 0.121 0.000 0.882 96 R CA 0.334 56.475 56.100 0.070 0.000 1.041 96 R CB 0.852 31.233 30.300 0.135 0.000 1.188 96 R HN 0.767 nan 8.270 nan 0.000 0.598 97 T N 0.895 115.550 114.554 0.168 0.000 2.916 97 T HA 0.508 4.859 4.350 0.002 0.000 0.305 97 T C -1.047 173.740 174.700 0.144 0.000 1.119 97 T CA -0.637 61.574 62.100 0.186 0.000 1.008 97 T CB 2.286 71.281 68.868 0.212 0.000 1.129 97 T HN 0.183 nan 8.240 nan 0.000 0.480 98 I N -0.760 119.880 120.570 0.118 0.000 2.647 98 I HA 0.854 5.025 4.170 0.002 0.000 0.295 98 I C -1.350 174.807 176.117 0.066 0.000 1.078 98 I CA -1.221 60.136 61.300 0.094 0.000 1.048 98 I CB 1.955 40.007 38.000 0.085 0.000 1.239 98 I HN 0.302 nan 8.210 nan 0.000 0.421 99 V N 4.603 124.542 119.914 0.042 0.000 2.333 99 V HA 0.243 4.364 4.120 0.002 0.000 0.274 99 V C -0.242 175.810 176.094 -0.070 0.000 1.028 99 V CA -0.233 62.067 62.300 -0.001 0.000 0.851 99 V CB 0.912 32.745 31.823 0.015 0.000 1.000 99 V HN 0.736 nan 8.190 nan 0.000 0.456 100 D N 4.465 124.821 120.400 -0.074 0.000 2.365 100 D HA 0.106 4.747 4.640 0.002 0.000 0.237 100 D C 0.732 176.917 176.300 -0.190 0.000 1.190 100 D CA -0.256 53.663 54.000 -0.134 0.000 0.867 100 D CB 1.851 42.620 40.800 -0.052 0.000 1.050 100 D HN 0.464 nan 8.370 nan 0.000 0.491 101 V N 1.763 121.458 119.914 -0.365 0.000 3.272 101 V HA 0.248 4.369 4.120 0.002 0.000 0.361 101 V C 0.269 176.243 176.094 -0.201 0.000 1.288 101 V CA -0.576 61.527 62.300 -0.328 0.000 1.315 101 V CB -0.837 30.682 31.823 -0.506 0.000 1.235 101 V HN 0.282 nan 8.190 nan 0.000 0.465 102 S N 2.511 118.152 115.700 -0.098 0.000 2.474 102 S HA 0.481 4.952 4.470 0.002 0.000 0.276 102 S C 0.800 175.374 174.600 -0.043 0.000 1.227 102 S CA 0.081 58.249 58.200 -0.052 0.000 1.050 102 S CB 0.965 64.151 63.200 -0.024 0.000 0.939 102 S HN 0.874 nan 8.310 nan 0.000 0.490 103 T N 0.438 114.973 114.554 -0.031 0.000 2.849 103 T HA 0.382 4.733 4.350 0.002 0.000 0.276 103 T C 0.983 175.775 174.700 0.153 0.000 0.971 103 T CA -0.786 61.373 62.100 0.098 0.000 0.949 103 T CB 0.128 69.104 68.868 0.179 0.000 1.093 103 T HN 0.388 nan 8.240 nan 0.000 0.545 104 F N 2.042 122.085 119.950 0.155 0.000 2.091 104 F HA -0.188 4.340 4.527 0.001 0.000 0.299 104 F C 2.004 177.880 175.800 0.127 0.000 1.103 104 F CA 2.366 60.473 58.000 0.178 0.000 1.228 104 F CB -0.529 38.652 39.000 0.302 0.000 0.984 104 F HN 0.717 nan 8.300 nan 0.000 0.477 105 D N 0.031 120.506 120.400 0.126 0.000 2.363 105 D HA -0.127 4.514 4.640 0.002 0.000 0.226 105 D C 1.818 178.087 176.300 -0.052 0.000 1.020 105 D CA 0.804 54.810 54.000 0.011 0.000 0.892 105 D CB -0.875 40.084 40.800 0.266 0.000 0.900 105 D HN 0.494 nan 8.370 nan 0.000 0.531 106 I N 0.037 120.517 120.570 -0.150 0.000 3.883 106 I HA 0.150 4.321 4.170 0.002 0.000 0.326 106 I C 1.207 177.172 176.117 -0.254 0.000 1.283 106 I CA 0.289 61.372 61.300 -0.362 0.000 1.161 106 I CB -0.031 37.630 38.000 -0.565 0.000 1.012 106 I HN 0.149 nan 8.210 nan 0.000 0.421 107 G N 2.642 111.325 108.800 -0.197 0.000 2.182 107 G HA2 -0.309 3.652 3.960 0.002 0.000 0.248 107 G HA3 -0.309 3.652 3.960 0.002 0.000 0.248 107 G C 0.472 175.320 174.900 -0.087 0.000 1.042 107 G CA -0.085 44.928 45.100 -0.145 0.000 0.775 107 G HN 0.493 nan 8.290 nan 0.000 0.501 108 R N 0.434 120.895 120.500 -0.065 0.000 2.504 108 R HA 0.205 4.546 4.340 0.002 0.000 0.291 108 R C -1.050 175.260 176.300 0.015 0.000 0.974 108 R CA 0.594 56.686 56.100 -0.014 0.000 1.077 108 R CB 0.309 30.627 30.300 0.029 0.000 0.926 108 R HN 0.134 nan 8.270 nan 0.000 0.407 109 D N 5.017 125.423 120.400 0.009 0.000 2.446 109 D HA 0.043 4.684 4.640 0.002 0.000 0.251 109 D C 0.672 176.986 176.300 0.023 0.000 1.137 109 D CA -0.419 53.595 54.000 0.023 0.000 0.890 109 D CB 1.656 42.462 40.800 0.010 0.000 1.071 109 D HN 0.345 nan 8.370 nan 0.000 0.528 110 V N 3.627 123.564 119.914 0.037 0.000 2.407 110 V HA -0.219 3.902 4.120 0.002 0.000 0.248 110 V C 2.280 178.386 176.094 0.020 0.000 1.055 110 V CA 2.759 65.076 62.300 0.028 0.000 1.049 110 V CB -0.273 31.570 31.823 0.035 0.000 0.662 110 V HN 0.689 nan 8.190 nan 0.000 0.455 111 S N -0.089 115.625 115.700 0.024 0.000 2.370 111 S HA -0.253 4.218 4.470 0.002 0.000 0.226 111 S C 1.998 176.603 174.600 0.009 0.000 1.033 111 S CA 1.991 60.201 58.200 0.017 0.000 1.011 111 S CB -0.789 62.424 63.200 0.021 0.000 0.852 111 S HN 0.493 nan 8.310 nan 0.000 0.457 112 L N 0.689 121.916 121.223 0.007 0.000 2.046 112 L HA 0.051 4.392 4.340 0.002 0.000 0.208 112 L C 2.248 179.117 176.870 -0.001 0.000 1.077 112 L CA 1.470 56.307 54.840 -0.004 0.000 0.747 112 L CB -0.801 41.249 42.059 -0.016 0.000 0.896 112 L HN 0.275 nan 8.230 nan 0.000 0.432 113 L N -0.180 121.048 121.223 0.007 0.000 1.994 113 L HA -0.147 4.194 4.340 0.002 0.000 0.208 113 L C 2.725 179.602 176.870 0.011 0.000 1.071 113 L CA 2.091 56.938 54.840 0.013 0.000 0.745 113 L CB -1.639 40.429 42.059 0.016 0.000 0.892 113 L HN 0.344 nan 8.230 nan 0.000 0.431 114 A N -0.902 121.923 122.820 0.009 0.000 1.908 114 A HA -0.296 4.025 4.320 0.002 0.000 0.218 114 A C 2.358 179.943 177.584 0.001 0.000 1.181 114 A CA 2.010 54.052 52.037 0.008 0.000 0.627 114 A CB -0.676 18.328 19.000 0.007 0.000 0.818 114 A HN 0.540 nan 8.150 nan 0.000 0.445 115 E N 0.079 120.277 120.200 -0.003 0.000 2.077 115 E HA -0.158 4.193 4.350 0.002 0.000 0.193 115 E C 1.950 178.539 176.600 -0.019 0.000 0.989 115 E CA 1.999 58.393 56.400 -0.010 0.000 0.800 115 E CB -0.217 29.477 29.700 -0.010 0.000 0.746 115 E HN 0.572 nan 8.360 nan 0.000 0.452 116 V N -1.229 118.672 119.914 -0.021 0.000 2.719 116 V HA -0.090 4.031 4.120 0.002 0.000 0.252 116 V C 2.330 178.408 176.094 -0.027 0.000 1.065 116 V CA 1.699 63.978 62.300 -0.036 0.000 1.086 116 V CB -0.325 31.469 31.823 -0.048 0.000 0.700 116 V HN 0.208 nan 8.190 nan 0.000 0.467 117 S N 0.704 116.399 115.700 -0.009 0.000 2.356 117 S HA -0.187 4.284 4.470 0.002 0.000 0.223 117 S C 2.257 176.846 174.600 -0.018 0.000 1.032 117 S CA 1.814 60.012 58.200 -0.004 0.000 1.005 117 S CB -0.390 62.821 63.200 0.018 0.000 0.867 117 S HN 0.676 nan 8.310 nan 0.000 0.449 118 R N 0.469 120.961 120.500 -0.014 0.000 2.092 118 R HA 0.041 4.382 4.340 0.002 0.000 0.231 118 R C 2.617 178.900 176.300 -0.028 0.000 1.119 118 R CA 1.254 57.343 56.100 -0.018 0.000 0.970 118 R CB -0.500 29.794 30.300 -0.011 0.000 0.864 118 R HN 0.514 nan 8.270 nan 0.000 0.440 119 A N 0.907 123.708 122.820 -0.032 0.000 1.897 119 A HA 0.005 4.326 4.320 0.002 0.000 0.215 119 A C 2.237 179.793 177.584 -0.046 0.000 1.181 119 A CA 1.462 53.476 52.037 -0.038 0.000 0.620 119 A CB -0.396 18.580 19.000 -0.041 0.000 0.821 119 A HN 0.365 nan 8.150 nan 0.000 0.443 120 A N -1.467 121.322 122.820 -0.051 0.000 2.072 120 A HA 0.237 4.558 4.320 0.002 0.000 0.216 120 A C 0.900 178.447 177.584 -0.062 0.000 1.156 120 A CA 1.305 53.308 52.037 -0.057 0.000 0.701 120 A CB -0.248 18.718 19.000 -0.057 0.000 0.816 120 A HN 0.674 nan 8.150 nan 0.000 0.458 121 D N -1.656 118.702 120.400 -0.069 0.000 2.739 121 D HA -0.118 4.523 4.640 0.002 0.000 0.240 121 D C -0.819 175.389 176.300 -0.153 0.000 1.114 121 D CA 0.813 54.753 54.000 -0.101 0.000 0.695 121 D CB -1.660 39.087 40.800 -0.088 0.000 1.078 121 D HN 0.211 nan 8.370 nan 0.000 0.434 122 V N 2.352 122.188 119.914 -0.129 0.000 2.604 122 V HA 0.387 4.508 4.120 0.002 0.000 0.305 122 V C 0.472 176.503 176.094 -0.104 0.000 1.043 122 V CA -0.933 61.285 62.300 -0.135 0.000 0.888 122 V CB 1.933 33.728 31.823 -0.046 0.000 0.995 122 V HN 0.249 nan 8.190 nan 0.000 0.429 123 H N 4.545 123.626 119.070 0.019 0.000 2.707 123 H HA 0.485 5.041 4.556 0.001 0.000 0.359 123 H C -0.462 174.879 175.328 0.021 0.000 1.113 123 H CA 0.225 56.283 56.048 0.017 0.000 1.422 123 H CB 1.191 30.964 29.762 0.019 0.000 1.443 123 H HN 0.418 nan 8.280 nan 0.000 0.591 124 I N 2.487 123.146 120.570 0.148 0.000 2.466 124 I HA 0.120 4.291 4.170 0.002 0.000 0.289 124 I C -0.255 175.892 176.117 0.051 0.000 1.026 124 I CA -0.831 60.519 61.300 0.083 0.000 1.078 124 I CB 2.219 40.253 38.000 0.056 0.000 1.249 124 I HN 0.113 nan 8.210 nan 0.000 0.429 125 V N 5.444 125.376 119.914 0.030 0.000 2.407 125 V HA 0.551 4.672 4.120 0.002 0.000 0.278 125 V C 0.612 176.693 176.094 -0.021 0.000 1.037 125 V CA -0.314 61.984 62.300 -0.003 0.000 0.900 125 V CB 1.442 33.257 31.823 -0.012 0.000 0.983 125 V HN 0.856 nan 8.190 nan 0.000 0.459 126 A N 4.567 127.370 122.820 -0.028 0.000 2.279 126 A HA 0.937 5.258 4.320 0.002 0.000 0.303 126 A C 0.120 177.671 177.584 -0.055 0.000 1.108 126 A CA -0.050 51.966 52.037 -0.034 0.000 0.830 126 A CB 1.137 20.125 19.000 -0.019 0.000 1.106 126 A HN 1.239 nan 8.150 nan 0.000 0.493 127 A N -0.005 122.781 122.820 -0.057 0.000 2.384 127 A HA 0.810 5.131 4.320 0.002 0.000 0.312 127 A C 0.044 177.585 177.584 -0.071 0.000 1.113 127 A CA -0.042 51.947 52.037 -0.080 0.000 0.779 127 A CB 1.374 20.320 19.000 -0.090 0.000 1.307 127 A HN 1.132 nan 8.150 nan 0.000 0.436 128 T N -0.992 113.480 114.554 -0.137 0.000 2.870 128 T HA 0.792 5.143 4.350 0.002 0.000 0.277 128 T C 0.395 174.925 174.700 -0.282 0.000 1.000 128 T CA 0.910 62.896 62.100 -0.190 0.000 0.982 128 T CB 1.074 69.788 68.868 -0.256 0.000 1.249 128 T HN 2.665 nan 8.240 nan 0.000 0.589 129 G N -0.186 108.314 108.800 -0.499 0.000 2.422 129 G HA2 0.124 4.085 3.960 0.002 0.000 0.607 129 G HA3 0.124 4.085 3.960 0.002 0.000 0.607 129 G C -1.899 173.103 174.900 0.169 0.000 1.270 129 G CA -0.443 44.360 45.100 -0.496 0.000 0.992 129 G HN 0.876 nan 8.290 nan 0.000 0.499 130 L N -1.062 120.327 121.223 0.276 0.000 2.482 130 L HA 0.584 4.925 4.340 0.002 0.000 0.263 130 L C -0.024 177.073 176.870 0.378 0.000 0.957 130 L CA -0.711 54.381 54.840 0.420 0.000 0.836 130 L CB 2.255 44.622 42.059 0.514 0.000 1.324 130 L HN 0.855 nan 8.230 nan 0.000 0.406 131 W N 2.925 124.297 121.300 0.120 0.000 1.945 131 W HA 0.305 4.966 4.660 0.002 0.000 0.606 131 W C 0.763 177.310 176.519 0.046 0.000 1.803 131 W CA -0.025 57.315 57.345 -0.008 0.000 1.990 131 W CB 0.301 29.649 29.460 -0.186 0.000 2.848 131 W HN 0.332 nan 8.180 nan 0.000 0.771 132 F N 0.874 120.517 119.950 -0.512 0.000 2.668 132 F HA 0.328 4.857 4.527 0.002 0.000 0.297 132 F C 0.042 175.673 175.800 -0.283 0.000 1.124 132 F CA -0.611 57.103 58.000 -0.475 0.000 1.353 132 F CB -0.583 38.011 39.000 -0.678 0.000 0.992 132 F HN 0.050 nan 8.300 nan 0.000 0.524 133 D N 1.948 122.342 120.400 -0.010 0.000 2.945 133 D HA 0.255 4.896 4.640 0.002 0.000 0.366 133 D C -2.764 173.635 176.300 0.165 0.000 1.352 133 D CA -1.921 52.145 54.000 0.109 0.000 0.810 133 D CB 0.547 41.438 40.800 0.151 0.000 1.170 133 D HN 0.041 nan 8.370 nan 0.000 0.461 134 P HA 0.235 nan 4.420 nan 0.000 0.271 134 P C -2.524 174.827 177.300 0.085 0.000 1.216 134 P CA -1.003 62.214 63.100 0.194 0.000 0.776 134 P CB 0.633 32.465 31.700 0.219 0.000 0.881 135 P HA 0.197 nan 4.420 nan 0.000 0.275 135 P C 1.253 178.542 177.300 -0.019 0.000 1.266 135 P CA -0.463 62.675 63.100 0.064 0.000 0.793 135 P CB 0.956 32.734 31.700 0.129 0.000 1.074 136 L N -0.060 121.146 121.223 -0.029 0.000 2.042 136 L HA -0.184 4.157 4.340 0.002 0.000 0.210 136 L C 2.448 179.271 176.870 -0.079 0.000 1.076 136 L CA 1.749 56.546 54.840 -0.070 0.000 0.749 136 L CB -0.825 41.209 42.059 -0.042 0.000 0.893 136 L HN 0.358 nan 8.230 nan 0.000 0.432 137 S N -0.996 114.678 115.700 -0.043 0.000 2.465 137 S HA -0.113 4.358 4.470 0.002 0.000 0.241 137 S C 1.787 176.328 174.600 -0.098 0.000 1.000 137 S CA 1.005 59.169 58.200 -0.059 0.000 0.964 137 S CB -0.012 63.164 63.200 -0.040 0.000 0.763 137 S HN 0.302 nan 8.310 nan 0.000 0.512 138 M N -0.184 119.358 119.600 -0.097 0.000 2.691 138 M HA 0.249 4.730 4.480 0.002 0.000 0.261 138 M C 1.901 178.124 176.300 -0.129 0.000 1.227 138 M CA 0.664 55.917 55.300 -0.079 0.000 1.197 138 M CB -0.902 31.708 32.600 0.017 0.000 1.294 138 M HN 0.063 nan 8.290 nan 0.000 0.508 139 R N 0.625 120.870 120.500 -0.425 0.000 2.249 139 R HA -0.009 4.332 4.340 0.002 0.000 0.230 139 R C 1.769 177.813 176.300 -0.427 0.000 1.121 139 R CA 0.933 56.462 56.100 -0.951 0.000 0.997 139 R CB -0.212 29.683 30.300 -0.674 0.000 0.867 139 R HN 0.311 nan 8.270 nan 0.000 0.465 140 L N 0.267 121.389 121.223 -0.169 0.000 2.585 140 L HA 0.126 4.467 4.340 0.002 0.000 0.226 140 L C 0.404 177.286 176.870 0.020 0.000 1.113 140 L CA -0.142 54.664 54.840 -0.057 0.000 0.876 140 L CB -0.036 41.987 42.059 -0.059 0.000 1.072 140 L HN 0.027 nan 8.230 nan 0.000 0.468 141 R N 1.000 121.540 120.500 0.068 0.000 2.615 141 R HA 0.211 4.552 4.340 0.002 0.000 0.270 141 R C 0.546 176.911 176.300 0.107 0.000 1.081 141 R CA 0.012 56.151 56.100 0.066 0.000 1.154 141 R CB 0.846 31.160 30.300 0.023 0.000 1.063 141 R HN 0.087 nan 8.270 nan 0.000 0.519 142 S N -0.624 115.099 115.700 0.038 0.000 2.707 142 S HA 0.079 4.550 4.470 0.002 0.000 0.276 142 S C 1.246 175.836 174.600 -0.017 0.000 1.179 142 S CA -0.626 57.588 58.200 0.023 0.000 0.992 142 S CB 1.284 64.488 63.200 0.007 0.000 1.030 142 S HN 0.415 nan 8.310 nan 0.000 0.554 143 V N 1.114 121.012 119.914 -0.028 0.000 2.332 143 V HA -0.155 3.966 4.120 0.002 0.000 0.248 143 V C 2.288 178.348 176.094 -0.058 0.000 1.055 143 V CA 2.627 64.895 62.300 -0.054 0.000 1.038 143 V CB -1.237 30.566 31.823 -0.033 0.000 0.651 143 V HN 0.950 nan 8.190 nan 0.000 0.450 144 E N 0.256 120.435 120.200 -0.035 0.000 2.110 144 E HA -0.200 4.151 4.350 0.002 0.000 0.193 144 E C 2.160 178.732 176.600 -0.046 0.000 0.988 144 E CA 1.855 58.236 56.400 -0.031 0.000 0.804 144 E CB -0.225 29.465 29.700 -0.017 0.000 0.745 144 E HN 0.774 nan 8.360 nan 0.000 0.458 145 E N 0.093 120.263 120.200 -0.050 0.000 2.107 145 E HA -0.085 4.266 4.350 0.002 0.000 0.191 145 E C 2.035 178.574 176.600 -0.100 0.000 0.982 145 E CA 0.630 56.996 56.400 -0.056 0.000 0.809 145 E CB -0.075 29.597 29.700 -0.046 0.000 0.756 145 E HN 0.218 nan 8.360 nan 0.000 0.459 146 L N 0.748 121.872 121.223 -0.165 0.000 2.141 146 L HA -0.127 4.214 4.340 0.002 0.000 0.209 146 L C 2.496 179.063 176.870 -0.505 0.000 1.094 146 L CA 1.013 55.630 54.840 -0.371 0.000 0.763 146 L CB -0.529 41.267 42.059 -0.438 0.000 0.908 146 L HN 0.119 nan 8.230 nan 0.000 0.437 147 T N -1.067 113.340 114.554 -0.246 0.000 2.720 147 T HA -0.194 4.157 4.350 0.002 0.000 0.268 147 T C 1.967 176.639 174.700 -0.047 0.000 1.037 147 T CA 1.105 63.138 62.100 -0.112 0.000 1.144 147 T CB -0.112 68.743 68.868 -0.022 0.000 0.864 147 T HN 0.266 nan 8.240 nan 0.000 0.444 148 Q N 0.278 120.054 119.800 -0.041 0.000 2.061 148 Q HA -0.047 4.294 4.340 0.002 0.000 0.204 148 Q C 2.066 178.086 176.000 0.034 0.000 0.984 148 Q CA 1.277 57.081 55.803 0.001 0.000 0.846 148 Q CB -0.803 27.935 28.738 0.001 0.000 0.902 148 Q HN 0.592 nan 8.270 nan 0.000 0.421 149 F N 0.610 120.487 119.950 -0.122 0.000 2.126 149 F HA -0.222 4.306 4.527 0.002 0.000 0.299 149 F C 1.763 177.645 175.800 0.135 0.000 1.096 149 F CA 1.087 59.046 58.000 -0.068 0.000 1.255 149 F CB -0.225 38.674 39.000 -0.170 0.000 0.997 149 F HN -0.051 nan 8.300 nan 0.000 0.479 150 F N 0.338 120.171 119.950 -0.194 0.000 2.206 150 F HA -0.070 4.458 4.527 0.001 0.000 0.298 150 F C 2.255 177.932 175.800 -0.205 0.000 1.090 150 F CA 0.802 58.645 58.000 -0.262 0.000 1.323 150 F CB -1.411 37.554 39.000 -0.060 0.000 1.028 150 F HN 0.015 nan 8.300 nan 0.000 0.492 151 L N -0.600 120.675 121.223 0.087 0.000 2.056 151 L HA -0.173 4.167 4.340 0.002 0.000 0.207 151 L C 2.732 179.602 176.870 -0.001 0.000 1.078 151 L CA 1.136 55.995 54.840 0.033 0.000 0.749 151 L CB -0.606 41.472 42.059 0.032 0.000 0.901 151 L HN 0.002 nan 8.230 nan 0.000 0.433 152 R N 0.661 121.146 120.500 -0.025 0.000 2.112 152 R HA -0.240 4.101 4.340 0.002 0.000 0.242 152 R C 2.090 178.401 176.300 0.018 0.000 1.137 152 R CA 2.204 58.304 56.100 -0.000 0.000 0.944 152 R CB -0.270 30.016 30.300 -0.024 0.000 0.857 152 R HN 0.462 nan 8.270 nan 0.000 0.435 153 E N -0.192 119.937 120.200 -0.119 0.000 2.110 153 E HA -0.186 4.165 4.350 0.002 0.000 0.193 153 E C 2.093 178.654 176.600 -0.065 0.000 0.988 153 E CA 1.431 57.759 56.400 -0.120 0.000 0.804 153 E CB -0.086 29.454 29.700 -0.268 0.000 0.745 153 E HN 0.479 nan 8.360 nan 0.000 0.458 154 I N 0.619 121.154 120.570 -0.058 0.000 2.480 154 I HA -0.207 3.964 4.170 0.002 0.000 0.251 154 I C 2.248 178.354 176.117 -0.018 0.000 1.124 154 I CA 0.949 62.221 61.300 -0.047 0.000 1.444 154 I CB 0.025 37.996 38.000 -0.048 0.000 1.098 154 I HN 0.020 nan 8.210 nan 0.000 0.428 155 Q N -0.970 118.838 119.800 0.015 0.000 2.324 155 Q HA -0.061 4.280 4.340 0.002 0.000 0.207 155 Q C 1.767 177.819 176.000 0.086 0.000 0.928 155 Q CA 0.885 56.711 55.803 0.039 0.000 0.890 155 Q CB 0.057 28.822 28.738 0.045 0.000 1.001 155 Q HN 0.472 nan 8.270 nan 0.000 0.517 156 Y N 0.437 120.721 120.300 -0.027 0.000 2.396 156 Y HA 0.306 4.856 4.550 0.001 0.000 0.292 156 Y C 0.633 176.524 175.900 -0.014 0.000 1.128 156 Y CA 1.331 59.422 58.100 -0.016 0.000 1.194 156 Y CB 0.850 39.305 38.460 -0.009 0.000 1.124 156 Y HN 0.080 nan 8.280 nan 0.000 0.543 157 G N 0.415 109.223 108.800 0.013 0.000 2.362 157 G HA2 -0.019 3.942 3.960 0.002 0.000 0.656 157 G HA3 -0.019 3.942 3.960 0.002 0.000 0.656 157 G C -1.572 173.343 174.900 0.025 0.000 1.376 157 G CA -0.583 44.478 45.100 -0.066 0.000 0.971 157 G HN 0.186 nan 8.290 nan 0.000 0.636 158 I N 2.135 122.712 120.570 0.013 0.000 2.396 158 I HA 0.336 4.507 4.170 0.002 0.000 0.289 158 I C 1.144 177.316 176.117 0.091 0.000 1.056 158 I CA 0.512 61.849 61.300 0.061 0.000 1.365 158 I CB 0.719 38.749 38.000 0.050 0.000 1.407 158 I HN 0.969 nan 8.210 nan 0.000 0.509 159 E N 3.557 123.848 120.200 0.152 0.000 3.229 159 E HA -0.326 4.025 4.350 0.002 0.000 0.354 159 E C 0.014 176.704 176.600 0.151 0.000 1.487 159 E CA 1.827 58.324 56.400 0.161 0.000 1.617 159 E CB -0.473 29.308 29.700 0.134 0.000 1.768 159 E HN 0.942 nan 8.360 nan 0.000 0.497 160 D N -0.087 120.373 120.400 0.100 0.000 2.462 160 D HA 0.057 4.698 4.640 0.002 0.000 0.221 160 D C 1.001 177.295 176.300 -0.011 0.000 1.173 160 D CA 0.900 54.939 54.000 0.066 0.000 0.831 160 D CB -0.100 40.747 40.800 0.078 0.000 1.001 160 D HN 0.388 nan 8.370 nan 0.000 0.499 161 T N -4.147 110.394 114.554 -0.023 0.000 3.067 161 T HA 0.279 4.630 4.350 0.002 0.000 0.257 161 T C 1.890 176.537 174.700 -0.088 0.000 1.105 161 T CA 0.587 62.663 62.100 -0.040 0.000 1.104 161 T CB -0.267 68.593 68.868 -0.013 0.000 0.925 161 T HN 0.352 nan 8.240 nan 0.000 0.498 162 G N 1.473 110.174 108.800 -0.164 0.000 2.184 162 G HA2 -0.225 3.736 3.960 0.002 0.000 0.264 162 G HA3 -0.225 3.736 3.960 0.002 0.000 0.264 162 G C 0.092 174.918 174.900 -0.122 0.000 0.975 162 G CA 0.215 45.195 45.100 -0.200 0.000 0.642 162 G HN 0.664 nan 8.290 nan 0.000 0.536 163 I N 1.742 122.265 120.570 -0.079 0.000 2.396 163 I HA 0.265 4.436 4.170 0.002 0.000 0.289 163 I C 0.923 177.012 176.117 -0.047 0.000 1.056 163 I CA -0.419 60.852 61.300 -0.049 0.000 1.365 163 I CB 0.596 38.581 38.000 -0.025 0.000 1.407 163 I HN 0.084 nan 8.210 nan 0.000 0.509 164 R N 5.385 125.857 120.500 -0.048 0.000 2.368 164 R HA 0.629 4.970 4.340 0.002 0.000 0.302 164 R C -0.234 176.037 176.300 -0.048 0.000 1.002 164 R CA -0.766 55.306 56.100 -0.047 0.000 0.929 164 R CB 1.342 31.613 30.300 -0.048 0.000 1.073 164 R HN 0.667 nan 8.270 nan 0.000 0.464 165 A N 1.380 124.167 122.820 -0.056 0.000 2.477 165 A HA 0.338 4.659 4.320 0.002 0.000 0.246 165 A C 1.038 178.574 177.584 -0.081 0.000 1.078 165 A CA 0.007 52.002 52.037 -0.069 0.000 0.770 165 A CB 0.357 19.303 19.000 -0.090 0.000 1.011 165 A HN 0.945 nan 8.150 nan 0.000 0.494 166 G N 0.876 109.625 108.800 -0.085 0.000 3.393 166 G HA2 0.465 4.426 3.960 0.002 0.000 0.255 166 G HA3 0.465 4.426 3.960 0.002 0.000 0.255 166 G C -0.035 174.786 174.900 -0.132 0.000 1.097 166 G CA 0.228 45.268 45.100 -0.100 0.000 0.780 166 G HN 0.755 nan 8.290 nan 0.000 0.540 167 I N -0.398 120.090 120.570 -0.136 0.000 2.842 167 I HA 0.439 4.610 4.170 0.002 0.000 0.296 167 I C -1.397 174.620 176.117 -0.167 0.000 1.538 167 I CA -1.045 60.158 61.300 -0.161 0.000 0.994 167 I CB 2.251 40.172 38.000 -0.132 0.000 1.372 167 I HN -0.125 nan 8.210 nan 0.000 0.478 171 A N 0.840 123.805 122.820 0.242 0.000 2.612 171 A HA 1.064 5.385 4.320 0.002 0.000 0.293 171 A C -0.400 177.284 177.584 0.166 0.000 1.075 171 A CA -0.068 52.120 52.037 0.252 0.000 0.680 171 A CB 1.732 20.880 19.000 0.247 0.000 1.279 171 A HN 2.680 nan 8.150 nan 0.000 0.411 172 T N -1.792 112.866 114.554 0.172 0.000 2.900 172 T HA 0.704 5.055 4.350 0.002 0.000 0.303 172 T C -0.372 174.368 174.700 0.067 0.000 1.142 172 T CA 0.045 62.191 62.100 0.076 0.000 1.007 172 T CB 1.545 70.437 68.868 0.041 0.000 1.156 172 T HN 1.375 nan 8.240 nan 0.000 0.490 173 T N -0.594 113.923 114.554 -0.061 0.000 3.438 173 T HA 0.684 5.035 4.350 0.002 0.000 0.244 173 T C 0.939 175.587 174.700 -0.087 0.000 1.269 173 T CA -0.118 61.906 62.100 -0.126 0.000 1.371 173 T CB -0.352 68.293 68.868 -0.371 0.000 1.002 173 T HN 1.842 nan 8.240 nan 0.000 0.637 174 G N 1.753 110.529 108.800 -0.040 0.000 2.451 174 G HA2 -0.153 3.808 3.960 0.002 0.000 0.208 174 G HA3 -0.153 3.808 3.960 0.002 0.000 0.208 174 G C -0.553 174.322 174.900 -0.042 0.000 1.248 174 G CA -0.771 44.300 45.100 -0.048 0.000 0.989 174 G HN 0.695 nan 8.290 nan 0.000 0.559 175 K N 1.010 121.384 120.400 -0.044 0.000 2.473 175 K HA 0.412 4.733 4.320 0.002 0.000 0.277 175 K C 1.071 177.651 176.600 -0.033 0.000 1.052 175 K CA 0.489 56.753 56.287 -0.037 0.000 1.114 175 K CB -0.143 32.336 32.500 -0.034 0.000 0.869 175 K HN 1.497 nan 8.250 nan 0.000 0.481 176 A N 3.932 126.733 122.820 -0.031 0.000 2.555 176 A HA 0.051 4.372 4.320 0.002 0.000 0.233 176 A C 0.415 177.992 177.584 -0.011 0.000 1.060 176 A CA 0.342 52.364 52.037 -0.025 0.000 0.759 176 A CB -0.008 18.968 19.000 -0.041 0.000 0.995 176 A HN 0.867 nan 8.150 nan 0.000 0.506 177 T N -0.014 114.546 114.554 0.010 0.000 2.902 177 T HA 0.520 4.871 4.350 0.002 0.000 0.280 177 T C -1.994 172.733 174.700 0.045 0.000 0.992 177 T CA -1.574 60.548 62.100 0.036 0.000 1.015 177 T CB 1.046 69.959 68.868 0.075 0.000 1.044 177 T HN 0.306 nan 8.240 nan 0.000 0.520 178 P HA -0.048 nan 4.420 nan 0.000 0.215 178 P C 1.264 178.616 177.300 0.086 0.000 1.153 178 P CA 0.785 63.922 63.100 0.061 0.000 0.853 178 P CB -0.162 31.579 31.700 0.069 0.000 0.788 179 F N 0.687 120.642 119.950 0.009 0.000 2.102 179 F HA -0.197 4.331 4.527 0.001 0.000 0.298 179 F C 2.316 178.139 175.800 0.037 0.000 1.105 179 F CA 1.675 59.689 58.000 0.022 0.000 1.239 179 F CB -0.931 38.084 39.000 0.025 0.000 0.991 179 F HN -0.107 nan 8.300 nan 0.000 0.474 180 Q N 0.045 119.842 119.800 -0.003 0.000 2.112 180 Q HA -0.251 4.090 4.340 0.002 0.000 0.206 180 Q C 2.175 178.102 176.000 -0.122 0.000 0.987 180 Q CA 2.075 57.838 55.803 -0.067 0.000 0.858 180 Q CB -0.349 28.401 28.738 0.020 0.000 0.905 180 Q HN 0.564 nan 8.270 nan 0.000 0.420 181 E N 0.367 120.511 120.200 -0.093 0.000 2.070 181 E HA -0.213 4.138 4.350 0.002 0.000 0.197 181 E C 2.083 178.614 176.600 -0.115 0.000 1.004 181 E CA 1.006 57.349 56.400 -0.095 0.000 0.805 181 E CB -0.147 29.518 29.700 -0.059 0.000 0.744 181 E HN 0.376 nan 8.360 nan 0.000 0.451 182 L N 0.589 121.712 121.223 -0.168 0.000 2.046 182 L HA -0.185 4.156 4.340 0.002 0.000 0.208 182 L C 2.583 179.345 176.870 -0.180 0.000 1.077 182 L CA 0.878 55.609 54.840 -0.182 0.000 0.747 182 L CB -0.686 41.226 42.059 -0.246 0.000 0.896 182 L HN 0.077 nan 8.230 nan 0.000 0.432 183 V N -0.005 119.742 119.914 -0.279 0.000 2.252 183 V HA -0.319 3.802 4.120 0.002 0.000 0.249 183 V C 2.524 178.685 176.094 0.111 0.000 1.056 183 V CA 1.618 63.869 62.300 -0.081 0.000 1.022 183 V CB -0.506 31.269 31.823 -0.080 0.000 0.641 183 V HN 0.249 nan 8.190 nan 0.000 0.445 184 L N -0.100 121.148 121.223 0.041 0.000 2.012 184 L HA -0.201 4.140 4.340 0.002 0.000 0.210 184 L C 2.434 179.413 176.870 0.182 0.000 1.073 184 L CA 1.901 56.799 54.840 0.097 0.000 0.748 184 L CB -1.010 40.932 42.059 -0.194 0.000 0.891 184 L HN 0.341 nan 8.230 nan 0.000 0.431 185 K N -0.881 119.563 120.400 0.074 0.000 2.032 185 K HA -0.153 4.168 4.320 0.002 0.000 0.209 185 K C 2.103 178.784 176.600 0.135 0.000 1.048 185 K CA 1.498 57.841 56.287 0.094 0.000 0.927 185 K CB -0.473 32.046 32.500 0.032 0.000 0.712 185 K HN 0.329 nan 8.250 nan 0.000 0.441 186 A N 1.636 124.533 122.820 0.128 0.000 1.933 186 A HA -0.081 4.240 4.320 0.002 0.000 0.218 186 A C 2.403 180.194 177.584 0.345 0.000 1.175 186 A CA 1.715 53.850 52.037 0.163 0.000 0.628 186 A CB -0.641 18.374 19.000 0.024 0.000 0.814 186 A HN 0.344 nan 8.150 nan 0.000 0.444 187 A N -0.113 122.948 122.820 0.401 0.000 1.933 187 A HA 0.181 4.502 4.320 0.002 0.000 0.218 187 A C 2.482 180.181 177.584 0.192 0.000 1.175 187 A CA 1.963 54.181 52.037 0.302 0.000 0.628 187 A CB -0.925 18.222 19.000 0.245 0.000 0.814 187 A HN 0.995 nan 8.150 nan 0.000 0.444 188 A N 0.059 123.023 122.820 0.240 0.000 1.877 188 A HA -0.156 4.165 4.320 0.002 0.000 0.216 188 A C 2.241 179.891 177.584 0.110 0.000 1.186 188 A CA 1.486 53.625 52.037 0.171 0.000 0.620 188 A CB -0.464 18.696 19.000 0.267 0.000 0.822 188 A HN 0.564 nan 8.150 nan 0.000 0.443 189 R N -0.388 120.186 120.500 0.122 0.000 2.081 189 R HA -0.073 4.268 4.340 0.002 0.000 0.235 189 R C 2.442 178.788 176.300 0.077 0.000 1.131 189 R CA 1.248 57.400 56.100 0.085 0.000 0.960 189 R CB -0.531 29.814 30.300 0.075 0.000 0.856 189 R HN 0.490 nan 8.270 nan 0.000 0.436 190 A N 0.499 123.389 122.820 0.117 0.000 1.972 190 A HA -0.177 4.144 4.320 0.002 0.000 0.219 190 A C 2.213 179.816 177.584 0.030 0.000 1.169 190 A CA 1.789 53.882 52.037 0.093 0.000 0.635 190 A CB -0.497 18.605 19.000 0.169 0.000 0.810 190 A HN 0.310 nan 8.150 nan 0.000 0.446 191 S N -0.596 115.112 115.700 0.012 0.000 2.368 191 S HA -0.047 4.424 4.470 0.002 0.000 0.224 191 S C 1.938 176.516 174.600 -0.036 0.000 1.029 191 S CA 1.127 59.302 58.200 -0.042 0.000 0.988 191 S CB -0.450 62.703 63.200 -0.078 0.000 0.838 191 S HN 0.509 nan 8.310 nan 0.000 0.462 192 L N 0.996 122.212 121.223 -0.011 0.000 2.042 192 L HA -0.141 4.200 4.340 0.002 0.000 0.210 192 L C 2.883 179.748 176.870 -0.010 0.000 1.076 192 L CA 1.534 56.369 54.840 -0.008 0.000 0.749 192 L CB -0.732 41.334 42.059 0.011 0.000 0.893 192 L HN 0.450 nan 8.230 nan 0.000 0.432 193 A N -0.685 122.135 122.820 -0.001 0.000 2.014 193 A HA -0.145 4.176 4.320 0.002 0.000 0.218 193 A C 2.215 179.792 177.584 -0.012 0.000 1.163 193 A CA 1.957 53.993 52.037 -0.001 0.000 0.652 193 A CB -0.475 18.531 19.000 0.010 0.000 0.808 193 A HN 0.549 nan 8.150 nan 0.000 0.449 194 T N -6.325 108.216 114.554 -0.022 0.000 2.978 194 T HA 0.431 4.782 4.350 0.002 0.000 0.248 194 T C 1.488 176.155 174.700 -0.054 0.000 1.018 194 T CA 1.105 63.183 62.100 -0.035 0.000 1.026 194 T CB 0.348 69.193 68.868 -0.039 0.000 1.032 194 T HN 1.621 nan 8.240 nan 0.000 0.485 195 G N 1.073 109.834 108.800 -0.065 0.000 2.176 195 G HA2 -0.225 3.736 3.960 0.002 0.000 0.253 195 G HA3 -0.225 3.736 3.960 0.002 0.000 0.253 195 G C 0.104 174.929 174.900 -0.124 0.000 0.979 195 G CA -0.004 45.046 45.100 -0.084 0.000 0.641 195 G HN 0.709 nan 8.290 nan 0.000 0.530 196 V N 3.411 123.247 119.914 -0.130 0.000 2.614 196 V HA 0.424 4.545 4.120 0.002 0.000 0.291 196 V C -0.870 175.084 176.094 -0.233 0.000 1.049 196 V CA -0.747 61.446 62.300 -0.178 0.000 1.038 196 V CB 1.383 33.119 31.823 -0.144 0.000 0.980 196 V HN 0.268 nan 8.190 nan 0.000 0.481 197 P HA 0.304 nan 4.420 nan 0.000 0.276 197 P C -1.008 176.099 177.300 -0.322 0.000 1.261 197 P CA -0.272 62.549 63.100 -0.464 0.000 0.800 197 P CB 0.992 32.039 31.700 -1.088 0.000 1.066 198 V N 0.077 119.855 119.914 -0.227 0.000 2.555 198 V HA 0.542 4.663 4.120 0.002 0.000 0.302 198 V C 0.311 176.446 176.094 0.069 0.000 1.038 198 V CA -0.220 62.004 62.300 -0.127 0.000 0.887 198 V CB 1.666 33.322 31.823 -0.279 0.000 0.991 198 V HN 0.658 nan 8.190 nan 0.000 0.434 199 T N 2.837 117.446 114.554 0.091 0.000 2.861 199 T HA 0.719 5.070 4.350 0.002 0.000 0.287 199 T C -0.411 174.370 174.700 0.135 0.000 1.003 199 T CA -0.134 62.061 62.100 0.158 0.000 0.977 199 T CB 1.508 70.483 68.868 0.178 0.000 0.996 199 T HN 1.035 nan 8.240 nan 0.000 0.448 200 T N 1.148 115.790 114.554 0.145 0.000 2.916 200 T HA 0.568 4.919 4.350 0.002 0.000 0.292 200 T C -0.848 173.936 174.700 0.140 0.000 1.055 200 T CA -0.794 61.420 62.100 0.189 0.000 1.009 200 T CB 1.373 70.383 68.868 0.236 0.000 1.118 200 T HN 0.790 nan 8.240 nan 0.000 0.497 201 H N 0.639 119.777 119.070 0.114 0.000 2.476 201 H HA 0.644 5.201 4.556 0.002 0.000 0.328 201 H C -0.076 175.358 175.328 0.178 0.000 1.073 201 H CA -0.397 55.713 56.048 0.103 0.000 1.229 201 H CB 1.194 31.202 29.762 0.409 0.000 1.432 201 H HN 1.029 nan 8.280 nan 0.000 0.477 202 T N 1.702 116.326 114.554 0.117 0.000 2.887 202 T HA 0.648 4.999 4.350 0.002 0.000 0.292 202 T C -0.376 174.365 174.700 0.067 0.000 1.087 202 T CA -0.815 61.376 62.100 0.152 0.000 1.009 202 T CB 1.546 70.481 68.868 0.112 0.000 1.203 202 T HN 0.690 nan 8.240 nan 0.000 0.518 203 A N 0.922 123.780 122.820 0.064 0.000 3.000 203 A HA 0.726 5.047 4.320 0.002 0.000 0.315 203 A C 1.685 179.250 177.584 -0.032 0.000 1.434 203 A CA -0.165 51.873 52.037 0.002 0.000 1.108 203 A CB -0.934 18.059 19.000 -0.012 0.000 1.171 203 A HN 1.374 nan 8.150 nan 0.000 0.524 204 A N 1.617 124.430 122.820 -0.012 0.000 1.940 204 A HA -0.240 4.081 4.320 0.002 0.000 0.221 204 A C 2.609 180.092 177.584 -0.170 0.000 1.190 204 A CA 2.695 54.727 52.037 -0.007 0.000 0.647 204 A CB -0.936 18.106 19.000 0.070 0.000 0.821 204 A HN 1.642 nan 8.150 nan 0.000 0.457 205 S N -0.302 115.327 115.700 -0.117 0.000 2.374 205 S HA -0.276 4.194 4.470 0.002 0.000 0.227 205 S C 1.659 176.145 174.600 -0.190 0.000 1.037 205 S CA 1.726 59.846 58.200 -0.133 0.000 1.024 205 S CB -0.595 62.559 63.200 -0.077 0.000 0.861 205 S HN 0.729 nan 8.310 nan 0.000 0.456 206 Q N 0.310 120.006 119.800 -0.174 0.000 2.280 206 Q HA 0.318 4.659 4.340 0.002 0.000 0.202 206 Q C -0.186 175.670 176.000 -0.241 0.000 0.903 206 Q CA -0.205 55.496 55.803 -0.170 0.000 0.948 206 Q CB 0.047 28.723 28.738 -0.103 0.000 1.058 206 Q HN 0.515 nan 8.270 nan 0.000 0.493 207 R N 0.433 120.660 120.500 -0.455 0.000 3.651 207 R HA -0.201 4.140 4.340 0.002 0.000 0.292 207 R C -0.237 175.975 176.300 -0.147 0.000 1.161 207 R CA 0.509 56.218 56.100 -0.652 0.000 0.787 207 R CB -1.610 28.396 30.300 -0.490 0.000 1.249 207 R HN 0.335 nan 8.270 nan 0.000 0.476 208 D N 0.038 120.404 120.400 -0.056 0.000 2.149 208 D HA -0.150 4.491 4.640 0.002 0.000 0.194 208 D C 2.039 178.387 176.300 0.080 0.000 1.001 208 D CA 1.890 55.903 54.000 0.022 0.000 0.849 208 D CB -0.405 40.423 40.800 0.046 0.000 0.939 208 D HN 0.594 nan 8.370 nan 0.000 0.449 209 G N 0.571 109.497 108.800 0.209 0.000 2.545 209 G HA2 -0.355 3.606 3.960 0.002 0.000 0.222 209 G HA3 -0.355 3.606 3.960 0.002 0.000 0.222 209 G C 1.504 176.409 174.900 0.009 0.000 1.126 209 G CA 1.145 46.311 45.100 0.110 0.000 0.754 209 G HN 0.343 nan 8.290 nan 0.000 0.583 210 E N -0.026 120.241 120.200 0.112 0.000 2.051 210 E HA -0.203 4.148 4.350 0.002 0.000 0.192 210 E C 2.637 179.223 176.600 -0.023 0.000 0.991 210 E CA 1.320 57.742 56.400 0.037 0.000 0.799 210 E CB -0.212 29.538 29.700 0.084 0.000 0.748 210 E HN 0.776 nan 8.360 nan 0.000 0.449 211 Q N 0.998 120.781 119.800 -0.029 0.000 2.079 211 Q HA -0.248 4.093 4.340 0.002 0.000 0.200 211 Q C 1.953 177.872 176.000 -0.136 0.000 0.974 211 Q CA 1.448 57.212 55.803 -0.066 0.000 0.840 211 Q CB -0.160 28.543 28.738 -0.058 0.000 0.898 211 Q HN 0.332 nan 8.270 nan 0.000 0.430 212 Q N 0.600 120.306 119.800 -0.156 0.000 2.084 212 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 212 Q C 2.274 178.079 176.000 -0.326 0.000 0.978 212 Q CA 1.542 57.146 55.803 -0.331 0.000 0.844 212 Q CB -0.280 28.361 28.738 -0.162 0.000 0.898 212 Q HN 0.575 nan 8.270 nan 0.000 0.426 213 A N 1.349 124.083 122.820 -0.143 0.000 1.940 213 A HA -0.161 4.160 4.320 0.002 0.000 0.219 213 A C 2.334 179.973 177.584 0.092 0.000 1.176 213 A CA 1.610 53.637 52.037 -0.017 0.000 0.631 213 A CB -0.816 18.026 19.000 -0.263 0.000 0.814 213 A HN 0.408 nan 8.150 nan 0.000 0.446 214 A N -0.026 122.786 122.820 -0.014 0.000 1.865 214 A HA -0.128 4.193 4.320 0.002 0.000 0.217 214 A C 2.098 179.675 177.584 -0.011 0.000 1.191 214 A CA 1.727 53.767 52.037 0.004 0.000 0.623 214 A CB -0.649 18.336 19.000 -0.024 0.000 0.826 214 A HN 0.474 nan 8.150 nan 0.000 0.444 215 I N -1.617 118.876 120.570 -0.128 0.000 2.226 215 I HA -0.220 3.951 4.170 0.002 0.000 0.245 215 I C 2.218 178.321 176.117 -0.023 0.000 1.100 215 I CA 1.159 62.374 61.300 -0.143 0.000 1.374 215 I CB -0.371 37.459 38.000 -0.285 0.000 1.057 215 I HN 0.289 nan 8.210 nan 0.000 0.413 216 F N 1.131 121.123 119.950 0.071 0.000 2.095 216 F HA -0.202 4.326 4.527 0.002 0.000 0.298 216 F C 2.527 178.381 175.800 0.091 0.000 1.104 216 F CA 1.398 59.453 58.000 0.093 0.000 1.232 216 F CB -1.051 38.036 39.000 0.145 0.000 0.987 216 F HN 0.115 nan 8.300 nan 0.000 0.475 217 E N -0.252 120.127 120.200 0.298 0.000 2.106 217 E HA -0.173 4.178 4.350 0.002 0.000 0.192 217 E C 2.262 178.935 176.600 0.122 0.000 0.984 217 E CA 1.422 57.936 56.400 0.191 0.000 0.806 217 E CB -0.337 29.468 29.700 0.173 0.000 0.750 217 E HN 0.370 nan 8.360 nan 0.000 0.458 218 S N 0.710 116.470 115.700 0.100 0.000 2.469 218 S HA -0.135 4.336 4.470 0.002 0.000 0.238 218 S C 1.557 176.198 174.600 0.068 0.000 0.998 218 S CA 0.857 59.096 58.200 0.065 0.000 0.957 218 S CB 0.014 63.238 63.200 0.039 0.000 0.764 218 S HN 0.131 nan 8.310 nan 0.000 0.514 219 E N 0.190 120.450 120.200 0.100 0.000 2.476 219 E HA 0.235 4.586 4.350 0.002 0.000 0.199 219 E C 1.392 178.043 176.600 0.085 0.000 1.021 219 E CA 0.561 57.019 56.400 0.097 0.000 0.907 219 E CB 0.442 30.221 29.700 0.131 0.000 0.974 219 E HN 0.688 nan 8.360 nan 0.000 0.489 220 G N 1.777 110.629 108.800 0.086 0.000 2.175 220 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 220 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 220 G C 0.128 175.060 174.900 0.054 0.000 0.982 220 G CA 0.327 45.463 45.100 0.060 0.000 0.641 220 G HN 0.234 nan 8.290 nan 0.000 0.527 221 L N 2.128 123.400 121.223 0.082 0.000 2.416 221 L HA 0.693 5.034 4.340 0.002 0.000 0.272 221 L C 0.891 177.772 176.870 0.018 0.000 1.161 221 L CA 0.336 55.203 54.840 0.044 0.000 0.845 221 L CB 1.312 43.403 42.059 0.053 0.000 1.119 221 L HN 0.342 nan 8.230 nan 0.000 0.464 222 S N 5.849 121.527 115.700 -0.036 0.000 2.528 222 S HA 0.354 4.825 4.470 0.002 0.000 0.277 222 S C -1.583 172.923 174.600 -0.156 0.000 1.297 222 S CA -1.079 57.072 58.200 -0.081 0.000 1.052 222 S CB 0.795 63.950 63.200 -0.075 0.000 0.917 222 S HN 0.641 nan 8.310 nan 0.000 0.492 223 P HA -0.105 nan 4.420 nan 0.000 0.220 223 P C 1.216 178.276 177.300 -0.399 0.000 1.144 223 P CA 1.092 63.739 63.100 -0.753 0.000 0.800 223 P CB -0.185 30.684 31.700 -1.386 0.000 0.772 224 S N -1.912 113.656 115.700 -0.220 0.000 2.603 224 S HA 0.026 4.497 4.470 0.002 0.000 0.229 224 S C 1.503 176.112 174.600 0.016 0.000 0.972 224 S CA 0.375 58.524 58.200 -0.086 0.000 0.935 224 S CB -0.513 62.651 63.200 -0.060 0.000 0.769 224 S HN 0.001 nan 8.310 nan 0.000 0.536 225 R N 0.651 121.139 120.500 -0.020 0.000 2.397 225 R HA 0.443 4.784 4.340 0.002 0.000 0.241 225 R C -0.560 175.770 176.300 0.050 0.000 0.914 225 R CA -0.069 56.017 56.100 -0.024 0.000 1.071 225 R CB 0.284 30.517 30.300 -0.112 0.000 1.116 225 R HN 0.354 nan 8.270 nan 0.000 0.524 226 V N 0.353 120.356 119.914 0.148 0.000 2.656 226 V HA 0.315 4.436 4.120 0.002 0.000 0.307 226 V C -0.434 175.825 176.094 0.275 0.000 1.051 226 V CA -1.328 61.078 62.300 0.178 0.000 0.893 226 V CB 2.584 34.448 31.823 0.069 0.000 0.999 226 V HN 0.124 nan 8.190 nan 0.000 0.426 227 C N 6.679 126.108 119.300 0.215 0.000 2.298 227 C HA 0.632 5.093 4.460 0.002 0.000 0.323 227 C C -0.016 174.995 174.990 0.036 0.000 1.284 227 C CA -0.500 58.513 59.018 -0.009 0.000 1.577 227 C CB -0.703 26.849 27.740 -0.312 0.000 2.249 227 C HN 0.823 nan 8.230 nan 0.000 0.497 228 I N 6.821 127.390 120.570 -0.002 0.000 2.287 228 I HA 0.333 4.504 4.170 0.002 0.000 0.290 228 I C 1.170 177.256 176.117 -0.052 0.000 1.069 228 I CA 0.310 61.599 61.300 -0.018 0.000 1.237 228 I CB 0.595 38.541 38.000 -0.090 0.000 1.418 228 I HN 0.908 nan 8.210 nan 0.000 0.481 229 G N 3.208 111.972 108.800 -0.060 0.000 2.535 229 G HA2 0.284 4.245 3.960 0.002 0.000 0.303 229 G HA3 0.284 4.245 3.960 0.002 0.000 0.303 229 G C 0.213 175.023 174.900 -0.151 0.000 1.237 229 G CA -0.185 44.823 45.100 -0.153 0.000 0.986 229 G HN 0.763 nan 8.290 nan 0.000 0.494 230 H N -1.302 117.659 119.070 -0.182 0.000 2.861 230 H HA -0.155 4.402 4.556 0.002 0.000 0.289 230 H C 1.991 177.245 175.328 -0.123 0.000 1.176 230 H CA 0.431 56.335 56.048 -0.240 0.000 1.146 230 H CB -1.719 27.845 29.762 -0.330 0.000 1.330 230 H HN 0.328 nan 8.280 nan 0.000 0.379 231 S N 0.053 115.766 115.700 0.022 0.000 2.428 231 S HA -0.097 4.374 4.470 0.002 0.000 0.230 231 S C 1.690 176.319 174.600 0.047 0.000 1.014 231 S CA 0.982 59.210 58.200 0.046 0.000 0.957 231 S CB 0.081 63.274 63.200 -0.012 0.000 0.784 231 S HN 0.681 nan 8.310 nan 0.000 0.499 232 D N 1.132 121.542 120.400 0.017 0.000 2.378 232 D HA -0.083 4.558 4.640 0.002 0.000 0.227 232 D C 0.335 176.649 176.300 0.023 0.000 1.012 232 D CA 0.465 54.481 54.000 0.028 0.000 0.905 232 D CB -0.389 40.429 40.800 0.030 0.000 0.895 232 D HN 0.172 nan 8.370 nan 0.000 0.532 233 D N -0.227 120.176 120.400 0.004 0.000 2.349 233 D HA 0.016 4.657 4.640 0.002 0.000 0.224 233 D C 0.164 176.472 176.300 0.013 0.000 1.029 233 D CA 0.561 54.554 54.000 -0.012 0.000 0.879 233 D CB 0.338 41.101 40.800 -0.063 0.000 0.906 233 D HN 0.150 nan 8.370 nan 0.000 0.528 234 T N -1.035 113.546 114.554 0.044 0.000 2.907 234 T HA 0.172 4.523 4.350 0.002 0.000 0.292 234 T C -0.094 174.643 174.700 0.062 0.000 1.043 234 T CA -0.729 61.399 62.100 0.046 0.000 1.003 234 T CB 1.666 70.568 68.868 0.056 0.000 1.084 234 T HN -0.304 nan 8.240 nan 0.000 0.483 235 D N 1.087 121.515 120.400 0.047 0.000 2.360 235 D HA 0.058 4.699 4.640 0.002 0.000 0.210 235 D C 0.164 176.500 176.300 0.061 0.000 1.047 235 D CA 0.095 54.125 54.000 0.050 0.000 0.854 235 D CB 0.302 41.122 40.800 0.034 0.000 0.936 235 D HN 0.545 nan 8.370 nan 0.000 0.514 236 D N 1.548 121.992 120.400 0.073 0.000 2.426 236 D HA -0.086 4.555 4.640 0.002 0.000 0.271 236 D C 1.379 177.751 176.300 0.119 0.000 1.376 236 D CA -0.112 53.943 54.000 0.091 0.000 1.149 236 D CB 0.258 41.110 40.800 0.086 0.000 1.118 236 D HN 0.017 nan 8.370 nan 0.000 0.529 237 L N 3.087 124.360 121.223 0.083 0.000 2.265 237 L HA -0.196 4.145 4.340 0.002 0.000 0.215 237 L C 2.493 179.410 176.870 0.079 0.000 1.117 237 L CA 1.366 56.251 54.840 0.076 0.000 0.782 237 L CB -0.403 41.693 42.059 0.063 0.000 0.914 237 L HN 0.398 nan 8.230 nan 0.000 0.441 238 S N -1.786 113.968 115.700 0.090 0.000 2.382 238 S HA -0.294 4.177 4.470 0.002 0.000 0.228 238 S C 2.081 176.748 174.600 0.111 0.000 1.027 238 S CA 1.224 59.476 58.200 0.087 0.000 0.991 238 S CB -1.047 62.197 63.200 0.073 0.000 0.823 238 S HN 0.566 nan 8.310 nan 0.000 0.469 239 Y N 2.953 123.251 120.300 -0.003 0.000 2.163 239 Y HA 0.032 4.583 4.550 0.002 0.000 0.288 239 Y C 1.937 177.820 175.900 -0.027 0.000 1.136 239 Y CA 1.267 59.358 58.100 -0.015 0.000 1.147 239 Y CB -0.617 37.832 38.460 -0.018 0.000 0.987 239 Y HN 0.207 nan 8.280 nan 0.000 0.509 240 L N -0.151 120.972 121.223 -0.166 0.000 2.012 240 L HA -0.252 4.089 4.340 0.002 0.000 0.210 240 L C 2.407 179.133 176.870 -0.240 0.000 1.073 240 L CA 2.192 56.867 54.840 -0.276 0.000 0.748 240 L CB -1.431 40.550 42.059 -0.129 0.000 0.891 240 L HN 0.315 nan 8.230 nan 0.000 0.431 241 T N -1.511 112.968 114.554 -0.125 0.000 2.915 241 T HA -0.023 4.328 4.350 0.002 0.000 0.269 241 T C 1.993 176.612 174.700 -0.134 0.000 1.071 241 T CA 0.831 62.854 62.100 -0.129 0.000 1.132 241 T CB -0.323 68.582 68.868 0.063 0.000 0.878 241 T HN 0.370 nan 8.240 nan 0.000 0.479 242 A N 1.745 124.512 122.820 -0.089 0.000 1.902 242 A HA 0.124 4.445 4.320 0.002 0.000 0.217 242 A C 2.344 179.880 177.584 -0.080 0.000 1.181 242 A CA 1.090 53.098 52.037 -0.049 0.000 0.623 242 A CB -0.820 18.175 19.000 -0.008 0.000 0.818 242 A HN 0.503 nan 8.150 nan 0.000 0.443 243 L N -0.930 120.191 121.223 -0.170 0.000 2.072 243 L HA -0.115 4.226 4.340 0.002 0.000 0.205 243 L C 3.106 179.921 176.870 -0.091 0.000 1.079 243 L CA 0.895 55.664 54.840 -0.119 0.000 0.752 243 L CB -0.604 41.282 42.059 -0.287 0.000 0.906 243 L HN 0.414 nan 8.230 nan 0.000 0.436 244 A N 0.408 123.044 122.820 -0.306 0.000 1.908 244 A HA -0.241 4.080 4.320 0.002 0.000 0.218 244 A C 2.514 179.841 177.584 -0.428 0.000 1.181 244 A CA 1.931 53.648 52.037 -0.534 0.000 0.627 244 A CB -0.798 17.473 19.000 -1.215 0.000 0.818 244 A HN 0.407 nan 8.150 nan 0.000 0.445 245 A N -0.477 122.161 122.820 -0.303 0.000 2.019 245 A HA -0.149 4.172 4.320 0.002 0.000 0.219 245 A C 2.129 179.723 177.584 0.016 0.000 1.164 245 A CA 1.534 53.557 52.037 -0.024 0.000 0.644 245 A CB -0.392 18.656 19.000 0.080 0.000 0.805 245 A HN 0.575 nan 8.150 nan 0.000 0.449 246 R N -1.734 118.774 120.500 0.013 0.000 2.297 246 R HA 0.230 4.571 4.340 0.002 0.000 0.197 246 R C 1.266 177.507 176.300 -0.099 0.000 0.943 246 R CA 0.591 56.707 56.100 0.027 0.000 1.038 246 R CB 0.035 30.429 30.300 0.156 0.000 0.957 246 R HN 0.664 nan 8.270 nan 0.000 0.484 247 G N -0.738 107.996 108.800 -0.111 0.000 2.179 247 G HA2 -0.268 3.693 3.960 0.002 0.000 0.220 247 G HA3 -0.268 3.693 3.960 0.002 0.000 0.220 247 G C -0.216 174.520 174.900 -0.272 0.000 0.990 247 G CA -0.561 44.431 45.100 -0.180 0.000 0.646 247 G HN 0.181 nan 8.290 nan 0.000 0.517 248 Y N -0.418 119.840 120.300 -0.070 0.000 2.299 248 Y HA 0.632 5.183 4.550 0.002 0.000 0.335 248 Y C 1.100 176.933 175.900 -0.112 0.000 1.287 248 Y CA -0.436 57.621 58.100 -0.072 0.000 1.424 248 Y CB 0.507 38.922 38.460 -0.076 0.000 1.326 248 Y HN 0.115 nan 8.280 nan 0.000 0.567 249 L N 2.715 123.979 121.223 0.067 0.000 2.325 249 L HA 0.329 4.670 4.340 0.002 0.000 0.279 249 L C -0.841 175.975 176.870 -0.089 0.000 1.054 249 L CA -0.206 54.584 54.840 -0.085 0.000 0.804 249 L CB 0.785 42.692 42.059 -0.253 0.000 1.200 249 L HN 0.324 nan 8.230 nan 0.000 0.436 250 I N 2.353 122.850 120.570 -0.122 0.000 2.330 250 I HA 0.356 4.527 4.170 0.002 0.000 0.289 250 I C 0.683 176.732 176.117 -0.114 0.000 1.001 250 I CA -0.454 60.774 61.300 -0.120 0.000 1.193 250 I CB 1.054 38.977 38.000 -0.129 0.000 1.345 250 I HN 0.612 nan 8.210 nan 0.000 0.461 251 G N 7.192 115.928 108.800 -0.106 0.000 2.327 251 G HA2 0.540 4.501 3.960 0.002 0.000 0.302 251 G HA3 0.540 4.501 3.960 0.002 0.000 0.302 251 G C -0.238 174.623 174.900 -0.066 0.000 1.113 251 G CA -0.409 44.633 45.100 -0.097 0.000 0.921 251 G HN 0.554 nan 8.290 nan 0.000 0.425 252 L N 3.142 124.340 121.223 -0.040 0.000 2.494 252 L HA 0.264 4.605 4.340 0.002 0.000 0.251 252 L C 0.103 176.971 176.870 -0.004 0.000 1.119 252 L CA -0.549 54.286 54.840 -0.008 0.000 1.026 252 L CB 0.784 42.857 42.059 0.023 0.000 1.370 252 L HN 0.727 nan 8.230 nan 0.000 0.426 253 D N -0.939 119.428 120.400 -0.056 0.000 2.433 253 D HA 0.066 4.707 4.640 0.002 0.000 0.211 253 D C 1.263 177.483 176.300 -0.134 0.000 1.114 253 D CA -0.064 53.884 54.000 -0.086 0.000 0.837 253 D CB 0.742 41.415 40.800 -0.212 0.000 0.984 253 D HN 0.286 nan 8.370 nan 0.000 0.505 254 G N 0.741 109.440 108.800 -0.168 0.000 4.144 254 G HA2 0.197 4.158 3.960 0.002 0.000 0.297 254 G HA3 0.197 4.158 3.960 0.002 0.000 0.297 254 G C 0.980 175.924 174.900 0.074 0.000 1.090 254 G CA -0.375 44.539 45.100 -0.311 0.000 0.870 254 G HN 0.029 nan 8.290 nan 0.000 0.532 255 I N 1.930 122.588 120.570 0.146 0.000 2.103 255 I HA -0.161 4.010 4.170 0.002 0.000 0.241 255 I C -0.214 176.034 176.117 0.219 0.000 1.036 255 I CA 1.491 62.934 61.300 0.239 0.000 1.300 255 I CB -1.927 36.270 38.000 0.327 0.000 1.010 255 I HN 0.136 nan 8.210 nan 0.000 0.406 256 P HA -0.104 nan 4.420 nan 0.000 0.245 256 P C 0.014 177.323 177.300 0.014 0.000 1.212 256 P CA 0.292 63.118 63.100 -0.457 0.000 0.774 256 P CB -0.332 30.584 31.700 -1.305 0.000 0.999 257 W N 1.427 122.716 121.300 -0.018 0.000 2.469 257 W HA 0.380 5.041 4.660 0.001 0.000 0.321 257 W C 0.682 177.232 176.519 0.051 0.000 1.415 257 W CA 0.905 58.278 57.345 0.046 0.000 1.308 257 W CB 0.009 29.486 29.460 0.029 0.000 1.368 257 W HN -0.135 nan 8.180 nan 0.000 0.546 258 S N 1.891 117.687 115.700 0.160 0.000 2.582 258 S HA 0.540 5.011 4.470 0.002 0.000 0.287 258 S C -0.094 174.550 174.600 0.073 0.000 1.146 258 S CA -0.117 58.162 58.200 0.132 0.000 0.941 258 S CB 0.685 63.980 63.200 0.158 0.000 1.115 258 S HN 0.537 nan 8.310 nan 0.000 0.458 259 A N 4.906 127.767 122.820 0.068 0.000 2.423 259 A HA 0.446 4.767 4.320 0.002 0.000 0.246 259 A C 0.562 178.173 177.584 0.044 0.000 1.278 259 A CA -0.239 51.825 52.037 0.044 0.000 0.903 259 A CB -0.385 18.641 19.000 0.043 0.000 0.997 259 A HN 0.802 nan 8.150 nan 0.000 0.510 260 I N 0.407 121.010 120.570 0.054 0.000 2.741 260 I HA 0.112 4.283 4.170 0.002 0.000 0.288 260 I C 1.615 177.757 176.117 0.042 0.000 1.192 260 I CA 1.616 62.944 61.300 0.047 0.000 1.426 260 I CB 0.311 38.342 38.000 0.051 0.000 1.367 260 I HN 0.524 nan 8.210 nan 0.000 0.563 261 G N 5.311 114.130 108.800 0.033 0.000 2.268 261 G HA2 -0.290 3.671 3.960 0.002 0.000 0.240 261 G HA3 -0.290 3.671 3.960 0.002 0.000 0.240 261 G C 0.388 175.302 174.900 0.024 0.000 1.010 261 G CA -0.200 44.917 45.100 0.029 0.000 0.618 261 G HN 0.480 nan 8.290 nan 0.000 0.516 262 L N 1.230 122.468 121.223 0.024 0.000 2.848 262 L HA 0.472 4.813 4.340 0.002 0.000 0.240 262 L C 1.664 178.545 176.870 0.019 0.000 1.232 262 L CA 0.495 55.347 54.840 0.019 0.000 1.031 262 L CB 0.575 42.644 42.059 0.017 0.000 1.338 262 L HN 0.342 nan 8.230 nan 0.000 0.509 263 E N -0.734 119.478 120.200 0.020 0.000 2.409 263 E HA -0.205 4.146 4.350 0.002 0.000 0.198 263 E C 1.358 177.967 176.600 0.015 0.000 1.024 263 E CA 0.533 56.944 56.400 0.019 0.000 0.861 263 E CB 0.184 29.896 29.700 0.019 0.000 0.788 263 E HN 0.379 nan 8.360 nan 0.000 0.521 264 D N 0.622 121.029 120.400 0.011 0.000 2.097 264 D HA -0.125 4.516 4.640 0.002 0.000 0.195 264 D C 0.549 176.851 176.300 0.005 0.000 0.989 264 D CA 0.755 54.759 54.000 0.007 0.000 0.827 264 D CB -0.070 40.733 40.800 0.005 0.000 0.966 264 D HN -0.027 nan 8.370 nan 0.000 0.456 265 N N -0.221 118.482 118.700 0.006 0.000 2.401 265 N HA 0.166 4.907 4.740 0.002 0.000 0.255 265 N C 0.421 175.939 175.510 0.013 0.000 1.110 265 N CA 0.179 53.232 53.050 0.004 0.000 0.949 265 N CB 1.337 39.825 38.487 0.001 0.000 1.110 265 N HN 0.037 nan 8.380 nan 0.000 0.490 266 A N 3.012 125.837 122.820 0.009 0.000 1.930 266 A HA -0.118 4.203 4.320 0.002 0.000 0.217 266 A C 2.018 179.625 177.584 0.038 0.000 1.175 266 A CA 1.721 53.769 52.037 0.019 0.000 0.627 266 A CB -0.487 18.518 19.000 0.009 0.000 0.815 266 A HN 0.712 nan 8.150 nan 0.000 0.443 267 S N 0.826 116.544 115.700 0.029 0.000 2.355 267 S HA -0.016 4.455 4.470 0.002 0.000 0.222 267 S C 2.232 176.923 174.600 0.152 0.000 1.031 267 S CA 1.160 59.401 58.200 0.069 0.000 0.993 267 S CB -0.753 62.422 63.200 -0.043 0.000 0.859 267 S HN 0.806 nan 8.310 nan 0.000 0.453 268 A N 1.808 124.680 122.820 0.087 0.000 1.933 268 A HA -0.031 4.290 4.320 0.002 0.000 0.218 268 A C 2.379 180.000 177.584 0.062 0.000 1.175 268 A CA 1.785 53.862 52.037 0.067 0.000 0.628 268 A CB -0.990 18.022 19.000 0.021 0.000 0.814 268 A HN 0.453 nan 8.150 nan 0.000 0.444 269 S N -0.282 115.453 115.700 0.059 0.000 2.383 269 S HA 0.014 4.485 4.470 0.002 0.000 0.227 269 S C 2.243 176.889 174.600 0.076 0.000 1.026 269 S CA 1.022 59.257 58.200 0.059 0.000 0.981 269 S CB -0.355 62.871 63.200 0.045 0.000 0.818 269 S HN 0.781 nan 8.310 nan 0.000 0.472 270 A N 0.776 123.651 122.820 0.093 0.000 1.969 270 A HA 0.031 4.352 4.320 0.002 0.000 0.218 270 A C 2.071 179.723 177.584 0.115 0.000 1.169 270 A CA 1.090 53.189 52.037 0.104 0.000 0.635 270 A CB -0.408 18.669 19.000 0.129 0.000 0.810 270 A HN 0.431 nan 8.150 nan 0.000 0.445 271 L N -0.810 120.485 121.223 0.120 0.000 2.130 271 L HA 0.157 4.498 4.340 0.002 0.000 0.200 271 L C 2.177 179.180 176.870 0.222 0.000 1.075 271 L CA 1.338 56.242 54.840 0.105 0.000 0.768 271 L CB -0.327 41.687 42.059 -0.075 0.000 0.933 271 L HN 0.329 nan 8.230 nan 0.000 0.451 272 L N -0.280 121.032 121.223 0.148 0.000 2.156 272 L HA 0.236 4.577 4.340 0.002 0.000 0.208 272 L C 1.244 178.235 176.870 0.202 0.000 1.095 272 L CA 0.462 55.417 54.840 0.193 0.000 0.770 272 L CB -1.096 40.985 42.059 0.037 0.000 0.914 272 L HN 0.520 nan 8.230 nan 0.000 0.439 273 G N 0.665 109.543 108.800 0.131 0.000 2.757 273 G HA2 -0.236 3.724 3.960 0.002 0.000 0.638 273 G HA3 -0.236 3.724 3.960 0.002 0.000 0.638 273 G C 0.043 174.993 174.900 0.083 0.000 1.344 273 G CA -0.134 45.026 45.100 0.100 0.000 0.855 273 G HN 0.334 nan 8.290 nan 0.000 0.537 274 I N -2.331 118.277 120.570 0.064 0.000 3.947 274 I HA 0.478 4.649 4.170 0.002 0.000 0.327 274 I C 0.541 176.686 176.117 0.047 0.000 1.519 274 I CA -0.527 60.805 61.300 0.053 0.000 1.122 274 I CB 0.117 38.140 38.000 0.038 0.000 1.146 274 I HN 0.365 nan 8.210 nan 0.000 0.442 275 R N 1.978 122.512 120.500 0.057 0.000 2.457 275 R HA 0.418 4.759 4.340 0.002 0.000 0.284 275 R C 0.640 176.973 176.300 0.054 0.000 1.024 275 R CA -0.189 55.937 56.100 0.044 0.000 1.025 275 R CB 1.553 31.880 30.300 0.045 0.000 1.063 275 R HN 0.448 nan 8.270 nan 0.000 0.493 276 S N 2.260 117.967 115.700 0.011 0.000 2.614 276 S HA 0.055 4.526 4.470 0.002 0.000 0.265 276 S C 1.274 175.882 174.600 0.014 0.000 1.303 276 S CA -0.898 57.296 58.200 -0.011 0.000 1.000 276 S CB 0.495 63.614 63.200 -0.135 0.000 0.935 276 S HN 0.919 nan 8.310 nan 0.000 0.551 277 W N 0.842 122.151 121.300 0.014 0.000 2.425 277 W HA -0.100 4.561 4.660 0.002 0.000 0.277 277 W C 1.056 177.540 176.519 -0.058 0.000 1.231 277 W CA 0.908 58.266 57.345 0.022 0.000 1.248 277 W CB -1.141 28.375 29.460 0.094 0.000 1.117 277 W HN 0.657 nan 8.180 nan 0.000 0.568 278 Q N 1.416 120.657 119.800 -0.932 0.000 2.050 278 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 278 Q C 2.385 178.223 176.000 -0.271 0.000 0.980 278 Q CA 3.445 58.696 55.803 -0.921 0.000 0.840 278 Q CB -1.014 27.173 28.738 -0.917 0.000 0.898 278 Q HN 0.138 nan 8.270 nan 0.000 0.424 279 T N 0.807 115.266 114.554 -0.159 0.000 2.635 279 T HA -0.212 4.139 4.350 0.002 0.000 0.267 279 T C 1.679 176.399 174.700 0.034 0.000 1.040 279 T CA 1.788 63.870 62.100 -0.030 0.000 1.156 279 T CB -0.243 68.616 68.868 -0.015 0.000 0.863 279 T HN 0.296 nan 8.240 nan 0.000 0.430 280 R N 1.369 121.908 120.500 0.066 0.000 2.073 280 R HA 0.073 4.414 4.340 0.002 0.000 0.234 280 R C 2.853 179.240 176.300 0.144 0.000 1.134 280 R CA 1.297 57.465 56.100 0.114 0.000 0.952 280 R CB -0.598 29.792 30.300 0.151 0.000 0.850 280 R HN 0.368 nan 8.270 nan 0.000 0.433 281 A N 1.523 124.452 122.820 0.183 0.000 1.972 281 A HA -0.100 4.221 4.320 0.002 0.000 0.219 281 A C 2.185 179.923 177.584 0.255 0.000 1.169 281 A CA 1.127 53.314 52.037 0.251 0.000 0.635 281 A CB -0.524 18.655 19.000 0.299 0.000 0.810 281 A HN 0.188 nan 8.150 nan 0.000 0.446 282 L N -0.663 120.686 121.223 0.210 0.000 2.191 282 L HA -0.157 4.184 4.340 0.002 0.000 0.212 282 L C 2.380 179.324 176.870 0.123 0.000 1.103 282 L CA 0.637 55.586 54.840 0.181 0.000 0.769 282 L CB -0.540 41.607 42.059 0.147 0.000 0.908 282 L HN 0.373 nan 8.230 nan 0.000 0.438 283 L N -0.304 120.984 121.223 0.109 0.000 2.042 283 L HA -0.249 4.092 4.340 0.002 0.000 0.210 283 L C 2.509 179.431 176.870 0.087 0.000 1.076 283 L CA 1.426 56.317 54.840 0.085 0.000 0.749 283 L CB -0.468 41.637 42.059 0.075 0.000 0.893 283 L HN 0.223 nan 8.230 nan 0.000 0.432 284 I N -0.017 120.616 120.570 0.105 0.000 2.118 284 I HA -0.382 3.789 4.170 0.002 0.000 0.241 284 I C 2.723 178.892 176.117 0.087 0.000 1.070 284 I CA 1.666 63.024 61.300 0.097 0.000 1.327 284 I CB -0.422 37.650 38.000 0.120 0.000 1.034 284 I HN 0.244 nan 8.210 nan 0.000 0.405 285 K N 1.117 121.573 120.400 0.095 0.000 2.057 285 K HA -0.194 4.127 4.320 0.002 0.000 0.207 285 K C 2.241 178.874 176.600 0.056 0.000 1.049 285 K CA 1.410 57.735 56.287 0.064 0.000 0.931 285 K CB -0.143 32.388 32.500 0.051 0.000 0.714 285 K HN 0.318 nan 8.250 nan 0.000 0.440 286 A N 1.556 124.415 122.820 0.065 0.000 1.892 286 A HA -0.192 4.129 4.320 0.002 0.000 0.218 286 A C 2.109 179.740 177.584 0.078 0.000 1.188 286 A CA 1.668 53.742 52.037 0.062 0.000 0.631 286 A CB -0.791 18.248 19.000 0.064 0.000 0.822 286 A HN 0.340 nan 8.150 nan 0.000 0.447 287 L N -0.720 120.562 121.223 0.098 0.000 2.131 287 L HA -0.172 4.169 4.340 0.002 0.000 0.210 287 L C 2.491 179.448 176.870 0.144 0.000 1.092 287 L CA 1.084 56.020 54.840 0.161 0.000 0.759 287 L CB -0.600 41.544 42.059 0.141 0.000 0.903 287 L HN 0.400 nan 8.230 nan 0.000 0.435 288 I N -0.137 120.480 120.570 0.079 0.000 2.202 288 I HA -0.279 3.892 4.170 0.002 0.000 0.242 288 I C 2.192 178.307 176.117 -0.004 0.000 1.091 288 I CA 1.166 62.488 61.300 0.037 0.000 1.368 288 I CB -0.437 37.577 38.000 0.023 0.000 1.058 288 I HN 0.268 nan 8.210 nan 0.000 0.410 289 D N 0.857 121.261 120.400 0.007 0.000 2.106 289 D HA -0.211 4.430 4.640 0.002 0.000 0.191 289 D C 2.103 178.375 176.300 -0.046 0.000 0.997 289 D CA 1.244 55.235 54.000 -0.014 0.000 0.834 289 D CB -0.449 40.352 40.800 0.000 0.000 0.956 289 D HN 0.423 nan 8.370 nan 0.000 0.448 290 Q N -0.283 119.498 119.800 -0.031 0.000 2.541 290 Q HA 0.068 4.409 4.340 0.002 0.000 0.215 290 Q C 1.115 176.905 176.000 -0.351 0.000 0.977 290 Q CA 0.985 56.724 55.803 -0.107 0.000 0.934 290 Q CB 0.134 28.889 28.738 0.028 0.000 0.988 290 Q HN 0.397 nan 8.270 nan 0.000 0.521 291 G N 0.543 109.161 108.800 -0.303 0.000 2.207 291 G HA2 -0.270 3.691 3.960 0.002 0.000 0.216 291 G HA3 -0.270 3.691 3.960 0.002 0.000 0.216 291 G C -0.227 174.353 174.900 -0.534 0.000 1.053 291 G CA -0.286 44.586 45.100 -0.380 0.000 0.764 291 G HN 0.464 nan 8.290 nan 0.000 0.495 292 Y N -0.140 120.153 120.300 -0.012 0.000 2.736 292 Y HA 0.308 4.858 4.550 0.002 0.000 0.293 292 Y C 2.354 178.242 175.900 -0.021 0.000 1.062 292 Y CA -0.107 57.983 58.100 -0.016 0.000 1.247 292 Y CB 0.030 38.481 38.460 -0.016 0.000 1.200 292 Y HN 0.436 nan 8.280 nan 0.000 0.552 293 M N -1.561 118.091 119.600 0.086 0.000 2.267 293 M HA -0.142 4.338 4.480 0.002 0.000 0.263 293 M C 1.286 177.610 176.300 0.040 0.000 1.063 293 M CA 1.774 57.104 55.300 0.051 0.000 1.090 293 M CB -0.351 32.256 32.600 0.012 0.000 1.392 293 M HN 0.005 nan 8.290 nan 0.000 0.422 294 K N 0.552 120.983 120.400 0.052 0.000 2.459 294 K HA 0.030 4.351 4.320 0.002 0.000 0.193 294 K C 1.048 177.659 176.600 0.020 0.000 1.030 294 K CA 0.520 56.825 56.287 0.029 0.000 1.026 294 K CB 0.083 32.602 32.500 0.031 0.000 0.809 294 K HN 0.588 nan 8.250 nan 0.000 0.504 295 Q N 0.428 120.250 119.800 0.036 0.000 2.172 295 Q HA 0.253 4.594 4.340 0.002 0.000 0.217 295 Q C 0.118 176.085 176.000 -0.056 0.000 0.832 295 Q CA 0.087 55.878 55.803 -0.019 0.000 1.010 295 Q CB 0.694 29.416 28.738 -0.027 0.000 1.133 295 Q HN 0.264 nan 8.270 nan 0.000 0.489 296 I N 1.615 122.164 120.570 -0.036 0.000 2.359 296 I HA 0.355 4.526 4.170 0.002 0.000 0.294 296 I C -0.442 175.627 176.117 -0.080 0.000 0.987 296 I CA -0.726 60.546 61.300 -0.046 0.000 1.225 296 I CB 1.277 39.275 38.000 -0.004 0.000 1.366 296 I HN -0.063 nan 8.210 nan 0.000 0.466 297 L N 7.096 128.259 121.223 -0.100 0.000 2.381 297 L HA 0.588 4.929 4.340 0.002 0.000 0.274 297 L C -0.490 176.351 176.870 -0.049 0.000 0.988 297 L CA -0.895 53.880 54.840 -0.109 0.000 0.824 297 L CB 2.062 43.992 42.059 -0.214 0.000 1.263 297 L HN 0.400 nan 8.230 nan 0.000 0.410 298 V N 0.093 120.003 119.914 -0.005 0.000 2.715 298 V HA 0.917 5.038 4.120 0.002 0.000 0.310 298 V C -0.413 175.731 176.094 0.082 0.000 1.054 298 V CA -0.025 62.300 62.300 0.041 0.000 0.928 298 V CB 1.980 33.844 31.823 0.069 0.000 1.007 298 V HN 0.780 nan 8.190 nan 0.000 0.437 299 S N 1.824 117.579 115.700 0.092 0.000 2.672 299 S HA 0.508 4.979 4.470 0.002 0.000 0.271 299 S C 0.147 174.831 174.600 0.139 0.000 1.171 299 S CA -0.366 57.909 58.200 0.125 0.000 0.817 299 S CB 2.006 65.279 63.200 0.122 0.000 1.150 299 S HN 0.925 nan 8.310 nan 0.000 0.478 300 N N 0.770 119.579 118.700 0.182 0.000 2.414 300 N HA 0.057 4.798 4.740 0.002 0.000 0.177 300 N C -0.616 175.107 175.510 0.356 0.000 1.062 300 N CA 0.379 53.578 53.050 0.249 0.000 0.890 300 N CB 0.006 38.634 38.487 0.234 0.000 1.070 300 N HN 0.750 nan 8.380 nan 0.000 0.454 301 D N -0.125 120.449 120.400 0.289 0.000 2.746 301 D HA -0.171 4.470 4.640 0.002 0.000 0.236 301 D C -0.546 176.097 176.300 0.572 0.000 1.129 301 D CA 0.333 54.540 54.000 0.346 0.000 0.691 301 D CB -1.223 39.552 40.800 -0.042 0.000 1.077 301 D HN 0.381 nan 8.370 nan 0.000 0.432 302 W N -0.410 121.002 121.300 0.186 0.000 2.166 302 W HA 0.543 5.203 4.660 0.001 0.000 0.364 302 W C 0.627 177.079 176.519 -0.112 0.000 1.344 302 W CA 0.130 57.489 57.345 0.023 0.000 1.471 302 W CB 1.551 30.939 29.460 -0.121 0.000 1.220 302 W HN 0.093 nan 8.180 nan 0.000 0.666 303 T N 0.667 114.780 114.554 -0.736 0.000 2.840 303 T HA 0.331 4.682 4.350 0.002 0.000 0.317 303 T C -0.359 173.921 174.700 -0.699 0.000 1.401 303 T CA -0.492 61.233 62.100 -0.624 0.000 1.028 303 T CB 0.620 69.166 68.868 -0.537 0.000 1.317 303 T HN 0.193 nan 8.240 nan 0.000 0.495 304 F N 1.281 121.197 119.950 -0.057 0.000 2.731 304 F HA 0.527 5.055 4.527 0.002 0.000 0.298 304 F C 1.486 177.296 175.800 0.015 0.000 1.106 304 F CA -0.003 57.999 58.000 0.003 0.000 1.329 304 F CB 0.899 39.917 39.000 0.031 0.000 1.100 304 F HN 0.658 nan 8.300 nan 0.000 0.592 305 G N -0.730 108.143 108.800 0.122 0.000 2.660 305 G HA2 0.522 4.483 3.960 0.002 0.000 0.294 305 G HA3 0.522 4.483 3.960 0.002 0.000 0.294 305 G C -2.080 172.991 174.900 0.284 0.000 1.369 305 G CA -0.392 44.850 45.100 0.236 0.000 0.912 305 G HN -0.162 nan 8.290 nan 0.000 0.479 306 F N 2.008 122.139 119.950 0.302 0.000 3.361 306 F HA 0.349 4.877 4.527 0.002 0.000 0.390 306 F C 0.895 176.809 175.800 0.190 0.000 1.251 306 F CA -1.506 56.581 58.000 0.144 0.000 1.260 306 F CB 1.359 40.363 39.000 0.006 0.000 1.847 306 F HN 0.481 nan 8.300 nan 0.000 0.673 307 S N 0.427 116.381 115.700 0.423 0.000 2.503 307 S HA -0.007 4.464 4.470 0.002 0.000 0.217 307 S C 1.254 175.717 174.600 -0.228 0.000 0.999 307 S CA 0.682 58.781 58.200 -0.168 0.000 0.914 307 S CB -0.253 62.487 63.200 -0.766 0.000 0.782 307 S HN 0.477 nan 8.310 nan 0.000 0.520 308 S N 0.298 116.049 115.700 0.085 0.000 2.859 308 S HA 0.369 4.840 4.470 0.002 0.000 0.245 308 S C -0.342 174.391 174.600 0.221 0.000 1.008 308 S CA -0.586 57.686 58.200 0.119 0.000 1.089 308 S CB -0.841 62.486 63.200 0.213 0.000 0.798 308 S HN 0.594 nan 8.310 nan 0.000 0.477 309 Y N 0.271 120.434 120.300 -0.228 0.000 2.974 309 Y HA 0.509 5.060 4.550 0.002 0.000 0.310 309 Y C -0.350 175.396 175.900 -0.257 0.000 1.551 309 Y CA -1.793 56.105 58.100 -0.337 0.000 1.084 309 Y CB 0.819 38.777 38.460 -0.837 0.000 1.446 309 Y HN 0.147 nan 8.280 nan 0.000 0.472 310 V N 0.604 119.946 119.914 -0.953 0.000 3.032 310 V HA 0.271 4.392 4.120 0.002 0.000 0.307 310 V C -0.030 175.899 176.094 -0.274 0.000 1.097 310 V CA -0.318 61.650 62.300 -0.553 0.000 1.191 310 V CB -0.153 31.334 31.823 -0.560 0.000 0.964 310 V HN 0.724 nan 8.190 nan 0.000 0.494 311 T N 4.500 118.958 114.554 -0.160 0.000 2.870 311 T HA 0.270 4.621 4.350 0.002 0.000 0.300 311 T C 0.684 175.306 174.700 -0.131 0.000 0.989 311 T CA 0.882 62.925 62.100 -0.096 0.000 1.139 311 T CB -0.318 68.506 68.868 -0.073 0.000 0.920 311 T HN 1.105 nan 8.240 nan 0.000 0.537 312 N N -0.214 118.407 118.700 -0.131 0.000 2.952 312 N HA -0.160 4.581 4.740 0.002 0.000 0.245 312 N C 0.621 176.076 175.510 -0.091 0.000 1.029 312 N CA 0.293 53.276 53.050 -0.112 0.000 0.870 312 N CB -1.269 37.154 38.487 -0.106 0.000 1.121 312 N HN 0.534 nan 8.380 nan 0.000 0.559 313 I N 0.221 120.723 120.570 -0.114 0.000 2.493 313 I HA -0.081 4.090 4.170 0.002 0.000 0.254 313 I C 1.988 178.054 176.117 -0.084 0.000 1.160 313 I CA 1.394 62.633 61.300 -0.101 0.000 1.445 313 I CB -0.104 37.828 38.000 -0.113 0.000 1.086 313 I HN 0.325 nan 8.210 nan 0.000 0.433 314 M N -0.286 119.285 119.600 -0.048 0.000 2.086 314 M HA -0.208 4.272 4.480 0.002 0.000 0.261 314 M C 1.849 178.145 176.300 -0.005 0.000 1.067 314 M CA 1.673 56.968 55.300 -0.008 0.000 1.116 314 M CB -1.044 31.596 32.600 0.066 0.000 1.348 314 M HN 0.189 nan 8.290 nan 0.000 0.407 315 D N 0.071 120.467 120.400 -0.007 0.000 2.133 315 D HA -0.147 4.494 4.640 0.002 0.000 0.195 315 D C 2.050 178.354 176.300 0.007 0.000 0.997 315 D CA 1.138 55.141 54.000 0.004 0.000 0.840 315 D CB -0.291 40.500 40.800 -0.015 0.000 0.947 315 D HN 0.144 nan 8.370 nan 0.000 0.452 316 V N 0.352 120.256 119.914 -0.016 0.000 2.343 316 V HA -0.242 3.879 4.120 0.002 0.000 0.247 316 V C 2.444 178.533 176.094 -0.008 0.000 1.051 316 V CA 1.369 63.659 62.300 -0.016 0.000 1.036 316 V CB -0.346 31.457 31.823 -0.032 0.000 0.654 316 V HN 0.227 nan 8.190 nan 0.000 0.451 317 M N -0.378 119.201 119.600 -0.034 0.000 2.077 317 M HA -0.166 4.315 4.480 0.002 0.000 0.261 317 M C 1.956 178.380 176.300 0.205 0.000 1.070 317 M CA 1.825 57.111 55.300 -0.024 0.000 1.125 317 M CB -0.573 31.843 32.600 -0.306 0.000 1.339 317 M HN 0.280 nan 8.290 nan 0.000 0.409 318 D N -0.283 120.229 120.400 0.187 0.000 2.311 318 D HA -0.128 4.513 4.640 0.002 0.000 0.212 318 D C 1.937 178.319 176.300 0.137 0.000 0.972 318 D CA 1.046 55.197 54.000 0.252 0.000 0.887 318 D CB -0.198 40.719 40.800 0.195 0.000 0.915 318 D HN 0.235 nan 8.370 nan 0.000 0.497 319 R N -0.174 120.379 120.500 0.087 0.000 2.075 319 R HA 0.024 4.365 4.340 0.002 0.000 0.226 319 R C 2.281 178.602 176.300 0.036 0.000 1.114 319 R CA 0.304 56.434 56.100 0.049 0.000 0.972 319 R CB -0.249 30.070 30.300 0.031 0.000 0.869 319 R HN -0.022 nan 8.270 nan 0.000 0.437 320 V N 0.743 120.682 119.914 0.041 0.000 2.515 320 V HA -0.117 4.004 4.120 0.002 0.000 0.250 320 V C 0.306 176.369 176.094 -0.052 0.000 1.058 320 V CA 1.371 63.678 62.300 0.012 0.000 1.064 320 V CB -0.405 31.428 31.823 0.015 0.000 0.675 320 V HN 0.376 nan 8.190 nan 0.000 0.461 321 N N -0.510 118.151 118.700 -0.066 0.000 2.725 321 N HA 0.238 4.979 4.740 0.002 0.000 0.248 321 N C -1.928 173.418 175.510 -0.273 0.000 1.402 321 N CA -1.430 51.431 53.050 -0.316 0.000 0.766 321 N CB 1.441 39.432 38.487 -0.828 0.000 1.223 321 N HN -0.011 nan 8.380 nan 0.000 0.515 322 P HA -0.069 nan 4.420 nan 0.000 0.221 322 P C 0.275 177.522 177.300 -0.090 0.000 1.145 322 P CA 1.058 64.130 63.100 -0.047 0.000 0.795 322 P CB 0.432 32.121 31.700 -0.018 0.000 0.775 323 D N -0.811 119.497 120.400 -0.153 0.000 2.317 323 D HA 0.030 4.671 4.640 0.002 0.000 0.211 323 D C 1.660 177.817 176.300 -0.239 0.000 0.966 323 D CA 1.205 55.125 54.000 -0.133 0.000 0.876 323 D CB -0.292 40.483 40.800 -0.042 0.000 0.927 323 D HN 0.137 nan 8.370 nan 0.000 0.519 324 G N 1.448 109.915 108.800 -0.555 0.000 2.596 324 G HA2 -0.408 3.553 3.960 0.002 0.000 0.295 324 G HA3 -0.408 3.553 3.960 0.002 0.000 0.295 324 G C 1.053 175.578 174.900 -0.624 0.000 1.240 324 G CA 0.508 45.077 45.100 -0.885 0.000 0.985 324 G HN 0.267 nan 8.290 nan 0.000 0.555 325 M N 1.194 120.653 119.600 -0.236 0.000 2.539 325 M HA 0.065 4.546 4.480 0.002 0.000 0.261 325 M C 2.665 178.938 176.300 -0.044 0.000 1.069 325 M CA 1.664 56.932 55.300 -0.054 0.000 1.081 325 M CB -0.191 32.455 32.600 0.077 0.000 1.412 325 M HN 0.710 nan 8.290 nan 0.000 0.482 326 A N -0.865 121.911 122.820 -0.073 0.000 2.238 326 A HA -0.042 4.279 4.320 0.002 0.000 0.208 326 A C 1.733 179.263 177.584 -0.091 0.000 1.177 326 A CA 0.092 52.076 52.037 -0.088 0.000 0.804 326 A CB -0.830 18.116 19.000 -0.089 0.000 0.823 326 A HN 0.527 nan 8.150 nan 0.000 0.482 327 F N 0.874 120.672 119.950 -0.253 0.000 2.091 327 F HA -0.264 4.264 4.527 0.001 0.000 0.299 327 F C 1.969 177.643 175.800 -0.211 0.000 1.103 327 F CA 1.851 59.677 58.000 -0.289 0.000 1.228 327 F CB 0.008 38.778 39.000 -0.382 0.000 0.984 327 F HN 0.197 nan 8.300 nan 0.000 0.477 328 I N 1.338 121.878 120.570 -0.050 0.000 2.099 328 I HA -0.227 3.944 4.170 0.002 0.000 0.239 328 I C -0.355 175.719 176.117 -0.073 0.000 1.066 328 I CA 1.953 63.231 61.300 -0.036 0.000 1.324 328 I CB -2.776 35.312 38.000 0.148 0.000 1.037 328 I HN 0.143 nan 8.210 nan 0.000 0.401 329 P HA -0.105 nan 4.420 nan 0.000 0.217 329 P C 2.241 179.492 177.300 -0.082 0.000 1.151 329 P CA 1.425 64.525 63.100 0.000 0.000 0.828 329 P CB -0.022 31.617 31.700 -0.101 0.000 0.788 330 L N -1.081 120.035 121.223 -0.179 0.000 2.068 330 L HA -0.021 4.319 4.340 0.002 0.000 0.204 330 L C 2.810 179.521 176.870 -0.265 0.000 1.076 330 L CA 1.531 56.254 54.840 -0.196 0.000 0.753 330 L CB -0.454 41.478 42.059 -0.211 0.000 0.910 330 L HN -0.082 nan 8.230 nan 0.000 0.439 331 R N -1.366 118.823 120.500 -0.519 0.000 2.142 331 R HA 0.058 4.399 4.340 0.002 0.000 0.204 331 R C 2.127 178.169 176.300 -0.429 0.000 1.059 331 R CA 0.325 56.040 56.100 -0.641 0.000 1.055 331 R CB 0.097 29.614 30.300 -1.304 0.000 0.976 331 R HN 0.068 nan 8.270 nan 0.000 0.483 332 V N 1.752 121.404 119.914 -0.437 0.000 2.488 332 V HA -0.166 3.955 4.120 0.002 0.000 0.246 332 V C 2.282 178.476 176.094 0.166 0.000 1.046 332 V CA 1.259 63.544 62.300 -0.026 0.000 1.053 332 V CB -0.255 31.569 31.823 0.002 0.000 0.679 332 V HN 0.213 nan 8.190 nan 0.000 0.458 333 I N 0.547 121.157 120.570 0.068 0.000 2.142 333 I HA -0.112 4.059 4.170 0.002 0.000 0.240 333 I C 0.084 176.263 176.117 0.103 0.000 1.078 333 I CA 1.913 63.270 61.300 0.095 0.000 1.343 333 I CB -2.628 35.424 38.000 0.087 0.000 1.046 333 I HN 0.341 nan 8.210 nan 0.000 0.405 334 P HA -0.184 nan 4.420 nan 0.000 0.217 334 P C 1.984 179.357 177.300 0.122 0.000 1.150 334 P CA 1.308 64.458 63.100 0.082 0.000 0.832 334 P CB -0.261 31.477 31.700 0.063 0.000 0.787 335 F N 0.369 120.357 119.950 0.063 0.000 2.134 335 F HA -0.142 4.386 4.527 0.002 0.000 0.299 335 F C 1.899 177.747 175.800 0.081 0.000 1.097 335 F CA 1.442 59.509 58.000 0.111 0.000 1.264 335 F CB -0.865 38.288 39.000 0.256 0.000 1.001 335 F HN -0.268 nan 8.300 nan 0.000 0.479 336 L N -0.054 121.231 121.223 0.102 0.000 2.201 336 L HA -0.138 4.203 4.340 0.002 0.000 0.212 336 L C 2.568 179.378 176.870 -0.099 0.000 1.105 336 L CA 1.147 55.968 54.840 -0.031 0.000 0.775 336 L CB -0.549 41.587 42.059 0.127 0.000 0.913 336 L HN 0.130 nan 8.230 nan 0.000 0.440 337 R N 1.137 121.608 120.500 -0.048 0.000 2.062 337 R HA -0.171 4.170 4.340 0.002 0.000 0.231 337 R C 1.872 178.118 176.300 -0.089 0.000 1.136 337 R CA 1.557 57.630 56.100 -0.046 0.000 0.948 337 R CB -0.321 29.972 30.300 -0.011 0.000 0.845 337 R HN 0.287 nan 8.270 nan 0.000 0.430 338 E N 0.252 120.385 120.200 -0.113 0.000 2.501 338 E HA -0.130 4.221 4.350 0.002 0.000 0.203 338 E C 0.521 177.002 176.600 -0.198 0.000 1.072 338 E CA 0.722 57.043 56.400 -0.132 0.000 0.885 338 E CB 0.111 29.747 29.700 -0.108 0.000 0.813 338 E HN 0.272 nan 8.360 nan 0.000 0.556 339 K N -0.647 119.606 120.400 -0.245 0.000 2.478 339 K HA 0.170 4.491 4.320 0.002 0.000 0.205 339 K C 0.692 177.212 176.600 -0.133 0.000 1.033 339 K CA 0.470 56.618 56.287 -0.232 0.000 1.091 339 K CB 1.558 33.846 32.500 -0.354 0.000 0.844 339 K HN 0.207 nan 8.250 nan 0.000 0.507 340 G N 0.879 109.620 108.800 -0.098 0.000 2.179 340 G HA2 -0.220 3.740 3.960 0.002 0.000 0.220 340 G HA3 -0.220 3.740 3.960 0.002 0.000 0.220 340 G C 0.095 174.966 174.900 -0.049 0.000 0.990 340 G CA -0.264 44.797 45.100 -0.064 0.000 0.646 340 G HN 0.096 nan 8.290 nan 0.000 0.517 341 V N 2.847 122.731 119.914 -0.051 0.000 2.461 341 V HA 0.464 4.585 4.120 0.002 0.000 0.275 341 V C -1.600 174.480 176.094 -0.024 0.000 1.047 341 V CA -1.443 60.838 62.300 -0.030 0.000 0.955 341 V CB 1.332 33.144 31.823 -0.018 0.000 0.988 341 V HN 0.164 nan 8.190 nan 0.000 0.471 342 P HA 0.160 nan 4.420 nan 0.000 0.271 342 P C 0.459 177.751 177.300 -0.014 0.000 1.220 342 P CA -0.186 62.903 63.100 -0.018 0.000 0.768 342 P CB 0.865 32.554 31.700 -0.018 0.000 0.848 343 Q N 2.848 122.641 119.800 -0.011 0.000 2.082 343 Q HA -0.288 4.053 4.340 0.002 0.000 0.211 343 Q C 1.428 177.419 176.000 -0.014 0.000 1.002 343 Q CA 2.269 58.067 55.803 -0.007 0.000 0.868 343 Q CB -0.587 28.149 28.738 -0.002 0.000 0.931 343 Q HN 0.448 nan 8.270 nan 0.000 0.414 344 E N -1.133 119.058 120.200 -0.015 0.000 2.171 344 E HA -0.185 4.166 4.350 0.002 0.000 0.197 344 E C 1.928 178.513 176.600 -0.026 0.000 0.997 344 E CA 1.797 58.185 56.400 -0.019 0.000 0.810 344 E CB -0.354 29.336 29.700 -0.016 0.000 0.738 344 E HN 0.384 nan 8.360 nan 0.000 0.467 345 T N 0.513 115.053 114.554 -0.023 0.000 2.904 345 T HA -0.002 4.349 4.350 0.002 0.000 0.267 345 T C 1.772 176.453 174.700 -0.032 0.000 1.059 345 T CA 0.613 62.698 62.100 -0.024 0.000 1.137 345 T CB -0.092 68.766 68.868 -0.018 0.000 0.879 345 T HN 0.083 nan 8.240 nan 0.000 0.467 346 L N 0.739 121.944 121.223 -0.030 0.000 2.093 346 L HA 0.001 4.341 4.340 0.002 0.000 0.208 346 L C 3.025 179.842 176.870 -0.089 0.000 1.085 346 L CA 1.061 55.876 54.840 -0.041 0.000 0.755 346 L CB -0.626 41.424 42.059 -0.014 0.000 0.904 346 L HN 0.237 nan 8.230 nan 0.000 0.435 347 A N 0.275 123.049 122.820 -0.076 0.000 1.969 347 A HA -0.073 4.248 4.320 0.002 0.000 0.218 347 A C 2.360 179.874 177.584 -0.115 0.000 1.169 347 A CA 1.528 53.502 52.037 -0.106 0.000 0.635 347 A CB -0.997 17.967 19.000 -0.060 0.000 0.810 347 A HN 0.430 nan 8.150 nan 0.000 0.445 348 G N -0.329 108.425 108.800 -0.078 0.000 2.448 348 G HA2 -0.074 3.887 3.960 0.002 0.000 0.218 348 G HA3 -0.074 3.887 3.960 0.002 0.000 0.218 348 G C 1.433 176.286 174.900 -0.078 0.000 1.135 348 G CA 0.942 46.003 45.100 -0.066 0.000 0.784 348 G HN 0.474 nan 8.290 nan 0.000 0.543 349 I N 1.386 121.902 120.570 -0.089 0.000 2.500 349 I HA -0.076 4.095 4.170 0.002 0.000 0.252 349 I C 2.914 178.945 176.117 -0.143 0.000 1.142 349 I CA 1.594 62.841 61.300 -0.088 0.000 1.451 349 I CB 0.060 38.024 38.000 -0.060 0.000 1.093 349 I HN 0.291 nan 8.210 nan 0.000 0.430 350 T N -3.382 111.020 114.554 -0.254 0.000 3.037 350 T HA 0.152 4.503 4.350 0.002 0.000 0.251 350 T C 1.415 175.882 174.700 -0.388 0.000 1.079 350 T CA 0.292 62.119 62.100 -0.456 0.000 1.067 350 T CB 0.239 68.500 68.868 -1.012 0.000 0.948 350 T HN 0.069 nan 8.240 nan 0.000 0.496 351 V N 0.959 120.727 119.914 -0.243 0.000 3.001 351 V HA 0.052 4.173 4.120 0.002 0.000 0.228 351 V C 2.793 178.851 176.094 -0.060 0.000 1.204 351 V CA 1.268 63.491 62.300 -0.128 0.000 1.247 351 V CB -0.206 31.556 31.823 -0.102 0.000 1.093 351 V HN 0.382 nan 8.190 nan 0.000 0.504 352 T N 1.216 115.735 114.554 -0.060 0.000 2.643 352 T HA -0.174 4.177 4.350 0.002 0.000 0.264 352 T C 1.772 176.464 174.700 -0.014 0.000 1.045 352 T CA 1.994 64.076 62.100 -0.029 0.000 1.155 352 T CB -0.394 68.458 68.868 -0.028 0.000 0.863 352 T HN 0.347 nan 8.240 nan 0.000 0.420 353 N N 1.695 120.379 118.700 -0.026 0.000 2.036 353 N HA -0.074 4.667 4.740 0.002 0.000 0.195 353 N C -0.945 174.585 175.510 0.033 0.000 1.037 353 N CA 1.379 54.422 53.050 -0.010 0.000 0.855 353 N CB -1.701 36.760 38.487 -0.044 0.000 1.033 353 N HN 0.332 nan 8.380 nan 0.000 0.423 354 P HA -0.128 nan 4.420 nan 0.000 0.214 354 P C 1.177 178.552 177.300 0.124 0.000 1.163 354 P CA 2.003 65.159 63.100 0.095 0.000 0.889 354 P CB -0.195 31.544 31.700 0.064 0.000 0.790 355 A N -0.059 122.799 122.820 0.063 0.000 1.883 355 A HA -0.258 4.063 4.320 0.002 0.000 0.217 355 A C 2.486 180.096 177.584 0.043 0.000 1.186 355 A CA 2.002 54.063 52.037 0.041 0.000 0.624 355 A CB -1.349 17.662 19.000 0.019 0.000 0.822 355 A HN 0.028 nan 8.150 nan 0.000 0.444 356 R N -1.882 118.651 120.500 0.055 0.000 2.081 356 R HA -0.164 4.177 4.340 0.002 0.000 0.235 356 R C 2.013 178.370 176.300 0.094 0.000 1.131 356 R CA 1.893 58.025 56.100 0.054 0.000 0.960 356 R CB -0.443 29.886 30.300 0.049 0.000 0.856 356 R HN 0.534 nan 8.270 nan 0.000 0.436 357 F N 1.308 121.238 119.950 -0.034 0.000 2.060 357 F HA -0.136 4.393 4.527 0.002 0.000 0.295 357 F C 1.955 177.729 175.800 -0.042 0.000 1.120 357 F CA 1.467 59.444 58.000 -0.038 0.000 1.205 357 F CB -0.505 38.476 39.000 -0.032 0.000 0.986 357 F HN -0.047 nan 8.300 nan 0.000 0.470 358 L N 0.351 121.561 121.223 -0.021 0.000 2.131 358 L HA -0.146 4.195 4.340 0.002 0.000 0.210 358 L C 1.323 178.104 176.870 -0.149 0.000 1.092 358 L CA 0.813 55.558 54.840 -0.158 0.000 0.759 358 L CB -1.145 40.892 42.059 -0.037 0.000 0.903 358 L HN 0.260 nan 8.230 nan 0.000 0.435 359 S N 0.798 116.445 115.700 -0.088 0.000 2.525 359 S HA 0.150 4.621 4.470 0.002 0.000 0.285 359 S C -2.326 172.210 174.600 -0.107 0.000 1.283 359 S CA -1.386 56.765 58.200 -0.082 0.000 1.072 359 S CB 0.278 63.447 63.200 -0.051 0.000 0.867 359 S HN -0.059 nan 8.310 nan 0.000 0.492 360 P HA 0.206 nan 4.420 nan 0.000 0.266 360 P C -0.728 176.523 177.300 -0.082 0.000 1.215 360 P CA 0.084 63.122 63.100 -0.103 0.000 0.763 360 P CB 0.363 32.012 31.700 -0.085 0.000 0.806 361 T N 4.393 118.894 114.554 -0.088 0.000 2.890 361 T HA 0.375 4.726 4.350 0.002 0.000 0.295 361 T C -0.274 174.390 174.700 -0.060 0.000 0.993 361 T CA -0.475 61.584 62.100 -0.067 0.000 0.979 361 T CB 0.678 69.505 68.868 -0.067 0.000 0.967 361 T HN 0.024 nan 8.240 nan 0.000 0.441 362 L N 2.802 123.998 121.223 -0.046 0.000 2.334 362 L HA 0.496 4.837 4.340 0.002 0.000 0.277 362 L C 0.792 177.644 176.870 -0.031 0.000 1.075 362 L CA -0.454 54.364 54.840 -0.037 0.000 0.804 362 L CB 0.823 42.864 42.059 -0.029 0.000 1.174 362 L HN 0.517 nan 8.230 nan 0.000 0.438 363 R N 2.049 122.533 120.500 -0.028 0.000 2.570 363 R HA 0.421 4.762 4.340 0.002 0.000 0.277 363 R C 0.026 176.315 176.300 -0.017 0.000 1.039 363 R CA 0.062 56.148 56.100 -0.023 0.000 1.065 363 R CB 0.542 30.831 30.300 -0.019 0.000 0.964 363 R HN 0.826 nan 8.270 nan 0.000 0.428 364 A N 0.000 122.810 122.820 -0.016 0.000 2.254 364 A HA 0.000 4.321 4.320 0.002 0.000 0.244 364 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 364 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486