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 3equ_1_A DATA FIRST_RESID 63 DATA SEQUENCE NRIVRTQALP ATRGTVSDRN GAVLALSAPT XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XELKRHYPXG NLFAHVIGFT DIDGKGQEGL ELSLEDSLYG EDGAEVVLRD DATA SEQUENCE RQGNIVDSLD SPRNKAPQNG KDIILSLDQR IQTLAYEELN KAVEYHQAKA DATA SEQUENCE GTVVVLDART GEILALANTP AYDPNRPGRA DSEQRRNRAV TDXIEPGSAI DATA SEQUENCE KPFVIAKALD AGKTDLNERL NTQPYKIGPS PVRDTHVYPS LDVRGIXQKS DATA SEQUENCE SNVGTSKLSA RFGAEEXYDF YHELGIGVRX HSGFPGETAG LLRNWRRWRP DATA SEQUENCE IEQATXSFGY GLQLSLLQLA RAYTALTHDG VLLPLSFEKQ AVAPQGKRIF DATA SEQUENCE KEXTAREVRN LXVSVTEPGG TGTAGAVDGF DVGAKTGTAX XXXXXXXXXX DATA SEQUENCE KHVATFIGFA PAKNPRVIVA VTIDEPTAHG YYGGVVAGPP FKKIXGGSLN DATA SEQUENCE ILGISPTKPL T 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 63 N HA 0.000 nan 4.740 nan 0.000 0.220 63 N C 0.000 175.511 175.510 0.001 0.000 1.280 63 N CA 0.000 53.051 53.050 0.001 0.000 0.885 63 N CB 0.000 38.487 38.487 0.001 0.000 1.341 64 R N 0.920 121.421 120.500 0.001 0.000 2.310 64 R HA 0.531 4.871 4.340 -0.000 0.000 0.316 64 R C -1.198 175.103 176.300 0.002 0.000 1.004 64 R CA -0.424 55.677 56.100 0.001 0.000 0.900 64 R CB 0.754 31.055 30.300 0.001 0.000 1.152 64 R HN 0.071 nan 8.270 nan 0.000 0.513 65 I N 2.981 123.552 120.570 0.002 0.000 2.406 65 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 65 I C -0.150 175.968 176.117 0.002 0.000 0.999 65 I CA -0.798 60.504 61.300 0.002 0.000 1.124 65 I CB 2.109 40.111 38.000 0.002 0.000 1.289 65 I HN 0.159 nan 8.210 nan 0.000 0.441 66 V N 6.761 126.677 119.914 0.003 0.000 2.508 66 V HA 0.380 4.500 4.120 -0.000 0.000 0.281 66 V C 0.232 176.328 176.094 0.004 0.000 1.041 66 V CA -0.198 62.103 62.300 0.003 0.000 1.016 66 V CB 0.757 32.582 31.823 0.003 0.000 0.984 66 V HN 0.762 nan 8.190 nan 0.000 0.478 67 R N 2.891 123.394 120.500 0.004 0.000 2.604 67 R HA 0.481 4.821 4.340 -0.000 0.000 0.281 67 R C -0.928 175.375 176.300 0.005 0.000 1.020 67 R CA -0.470 55.633 56.100 0.005 0.000 0.899 67 R CB 1.928 32.231 30.300 0.004 0.000 1.205 67 R HN 0.633 nan 8.270 nan 0.000 0.450 68 T N 3.798 118.356 114.554 0.007 0.000 2.723 68 T HA 0.090 4.440 4.350 -0.000 0.000 0.297 68 T C -0.547 174.158 174.700 0.009 0.000 0.925 68 T CA -0.099 62.005 62.100 0.008 0.000 1.030 68 T CB 1.007 69.880 68.868 0.009 0.000 0.905 68 T HN 0.484 nan 8.240 nan 0.000 0.502 69 Q N 3.192 122.996 119.800 0.008 0.000 2.331 69 Q HA 0.587 4.927 4.340 -0.000 0.000 0.257 69 Q C -0.276 175.730 176.000 0.010 0.000 0.957 69 Q CA -0.520 55.287 55.803 0.008 0.000 0.923 69 Q CB 0.745 29.485 28.738 0.005 0.000 1.212 69 Q HN 0.751 nan 8.270 nan 0.000 0.443 70 A N 4.982 127.810 122.820 0.013 0.000 2.520 70 A HA 0.303 4.623 4.320 -0.000 0.000 0.245 70 A C -0.621 176.969 177.584 0.010 0.000 1.072 70 A CA -0.023 52.024 52.037 0.017 0.000 0.761 70 A CB -0.009 19.006 19.000 0.024 0.000 1.004 70 A HN 0.841 nan 8.150 nan 0.000 0.499 71 L N 5.582 126.811 121.223 0.010 0.000 2.371 71 L HA 0.300 4.639 4.340 -0.000 0.000 0.262 71 L C -2.091 174.776 176.870 -0.005 0.000 1.054 71 L CA -1.836 53.004 54.840 0.000 0.000 0.924 71 L CB 1.347 43.406 42.059 -0.000 0.000 1.295 71 L HN 0.530 nan 8.230 nan 0.000 0.441 72 P HA 0.072 nan 4.420 nan 0.000 0.268 72 P C -0.157 177.099 177.300 -0.072 0.000 1.204 72 P CA -0.163 62.916 63.100 -0.035 0.000 0.768 72 P CB 1.229 32.906 31.700 -0.038 0.000 0.842 73 A N 3.753 126.504 122.820 -0.116 0.000 2.483 73 A HA 0.247 4.567 4.320 -0.000 0.000 0.238 73 A C 0.478 177.947 177.584 -0.192 0.000 1.070 73 A CA 0.219 52.165 52.037 -0.152 0.000 0.770 73 A CB -0.587 18.296 19.000 -0.195 0.000 1.008 73 A HN 0.526 nan 8.150 nan 0.000 0.497 74 T N 2.841 117.313 114.554 -0.137 0.000 2.761 74 T HA 0.255 4.605 4.350 -0.000 0.000 0.296 74 T C 0.627 175.237 174.700 -0.150 0.000 0.934 74 T CA -0.107 61.915 62.100 -0.129 0.000 1.091 74 T CB 0.078 68.897 68.868 -0.081 0.000 0.896 74 T HN 0.667 nan 8.240 nan 0.000 0.515 75 R N 2.472 122.867 120.500 -0.175 0.000 2.583 75 R HA 0.208 4.548 4.340 -0.000 0.000 0.274 75 R C 1.023 177.278 176.300 -0.076 0.000 0.998 75 R CA -0.057 55.958 56.100 -0.141 0.000 1.081 75 R CB 0.099 30.332 30.300 -0.111 0.000 0.940 75 R HN 0.832 nan 8.270 nan 0.000 0.413 76 G N 2.795 111.566 108.800 -0.047 0.000 2.474 76 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.233 76 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.233 76 G C -0.455 174.431 174.900 -0.024 0.000 1.278 76 G CA -0.333 44.751 45.100 -0.026 0.000 0.861 76 G HN 0.622 nan 8.290 nan 0.000 0.567 77 T N 0.399 114.937 114.554 -0.026 0.000 2.910 77 T HA 0.366 4.716 4.350 -0.000 0.000 0.293 77 T C 0.360 175.047 174.700 -0.022 0.000 1.015 77 T CA -0.243 61.839 62.100 -0.031 0.000 1.094 77 T CB 1.469 70.316 68.868 -0.035 0.000 0.968 77 T HN 0.307 nan 8.240 nan 0.000 0.521 78 V N 2.937 122.834 119.914 -0.029 0.000 2.398 78 V HA 0.538 4.658 4.120 -0.000 0.000 0.286 78 V C 0.064 176.110 176.094 -0.079 0.000 1.026 78 V CA -0.597 61.681 62.300 -0.037 0.000 0.868 78 V CB 1.546 33.355 31.823 -0.023 0.000 0.982 78 V HN 0.958 nan 8.190 nan 0.000 0.443 79 S N 2.426 118.079 115.700 -0.079 0.000 2.634 79 S HA 0.530 5.000 4.470 -0.000 0.000 0.296 79 S C -0.712 173.818 174.600 -0.118 0.000 1.104 79 S CA -0.825 57.315 58.200 -0.100 0.000 0.920 79 S CB 1.912 65.077 63.200 -0.057 0.000 1.111 79 S HN 0.961 nan 8.310 nan 0.000 0.493 80 D N 0.272 120.595 120.400 -0.129 0.000 2.433 80 D HA 0.116 4.756 4.640 -0.000 0.000 0.255 80 D C 1.218 177.507 176.300 -0.017 0.000 1.226 80 D CA -0.689 53.262 54.000 -0.082 0.000 1.015 80 D CB 0.341 41.107 40.800 -0.058 0.000 1.091 80 D HN 0.626 nan 8.370 nan 0.000 0.527 81 R N 0.043 120.555 120.500 0.019 0.000 2.193 81 R HA -0.099 4.240 4.340 -0.000 0.000 0.229 81 R C 0.488 176.796 176.300 0.013 0.000 1.110 81 R CA 1.436 57.549 56.100 0.021 0.000 0.988 81 R CB -0.750 29.572 30.300 0.036 0.000 0.871 81 R HN 0.390 nan 8.270 nan 0.000 0.458 82 N N -0.562 118.146 118.700 0.013 0.000 2.203 82 N HA 0.178 4.918 4.740 -0.000 0.000 0.207 82 N C 0.233 175.744 175.510 0.000 0.000 1.130 82 N CA 0.357 53.413 53.050 0.010 0.000 0.861 82 N CB 1.604 40.102 38.487 0.017 0.000 1.005 82 N HN 0.456 nan 8.380 nan 0.000 0.507 83 G N 0.102 108.896 108.800 -0.010 0.000 2.176 83 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.232 83 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.232 83 G C 0.219 175.104 174.900 -0.026 0.000 0.986 83 G CA -0.139 44.950 45.100 -0.018 0.000 0.643 83 G HN 0.480 nan 8.290 nan 0.000 0.522 84 A N 0.465 123.269 122.820 -0.027 0.000 2.524 84 A HA 0.573 4.893 4.320 -0.000 0.000 0.250 84 A C 0.831 178.372 177.584 -0.072 0.000 1.078 84 A CA 0.507 52.523 52.037 -0.035 0.000 0.761 84 A CB 0.529 19.520 19.000 -0.016 0.000 1.012 84 A HN 1.217 nan 8.150 nan 0.000 0.500 85 V N 4.897 124.772 119.914 -0.065 0.000 2.508 85 V HA 0.073 4.193 4.120 -0.000 0.000 0.281 85 V C 1.118 177.143 176.094 -0.114 0.000 1.041 85 V CA 0.287 62.538 62.300 -0.081 0.000 1.016 85 V CB 0.595 32.384 31.823 -0.057 0.000 0.984 85 V HN 0.865 nan 8.190 nan 0.000 0.478 86 L N 3.585 124.721 121.223 -0.145 0.000 2.537 86 L HA 0.572 4.912 4.340 -0.000 0.000 0.224 86 L C 0.817 177.662 176.870 -0.041 0.000 1.065 86 L CA 0.524 55.262 54.840 -0.170 0.000 0.860 86 L CB 0.273 42.102 42.059 -0.384 0.000 1.086 86 L HN 0.713 nan 8.230 nan 0.000 0.482 87 A N 1.470 124.257 122.820 -0.056 0.000 2.465 87 A HA 0.717 5.037 4.320 -0.000 0.000 0.292 87 A C -1.080 176.430 177.584 -0.122 0.000 1.041 87 A CA -0.417 51.572 52.037 -0.081 0.000 0.718 87 A CB 1.575 20.640 19.000 0.109 0.000 1.266 87 A HN 0.164 nan 8.150 nan 0.000 0.403 88 L N -0.969 120.145 121.223 -0.182 0.000 2.568 88 L HA 0.934 5.274 4.340 -0.000 0.000 0.257 88 L C -0.800 176.007 176.870 -0.105 0.000 1.024 88 L CA -0.741 54.035 54.840 -0.106 0.000 0.854 88 L CB 1.931 43.955 42.059 -0.059 0.000 1.460 88 L HN 0.409 nan 8.230 nan 0.000 0.409 89 S N 0.619 116.274 115.700 -0.075 0.000 2.509 89 S HA 0.901 5.371 4.470 -0.000 0.000 0.297 89 S C -0.235 174.335 174.600 -0.050 0.000 1.118 89 S CA -0.326 57.834 58.200 -0.067 0.000 1.074 89 S CB 1.663 64.819 63.200 -0.074 0.000 1.038 89 S HN 0.932 nan 8.310 nan 0.000 0.498 90 A N 3.294 126.084 122.820 -0.049 0.000 2.380 90 A HA 0.894 5.214 4.320 -0.000 0.000 0.315 90 A C -3.071 174.484 177.584 -0.049 0.000 1.101 90 A CA -2.235 49.772 52.037 -0.051 0.000 0.771 90 A CB 0.793 19.753 19.000 -0.067 0.000 1.287 90 A HN 0.501 nan 8.150 nan 0.000 0.436 91 P HA 0.429 nan 4.420 nan 0.000 0.279 91 P C -0.205 177.074 177.300 -0.036 0.000 1.239 91 P CA 0.133 63.211 63.100 -0.037 0.000 0.789 91 P CB 1.238 32.919 31.700 -0.032 0.000 0.933 165 L N 2.051 123.262 121.223 -0.020 0.000 2.379 165 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 165 L C 0.122 176.981 176.870 -0.018 0.000 1.084 165 L CA -0.004 54.817 54.840 -0.031 0.000 0.802 165 L CB 0.902 42.929 42.059 -0.053 0.000 1.175 165 L HN 0.521 nan 8.230 nan 0.000 0.448 166 K N 1.552 121.936 120.400 -0.027 0.000 2.324 166 K HA 0.450 4.770 4.320 -0.000 0.000 0.253 166 K C -0.643 175.935 176.600 -0.036 0.000 0.932 166 K CA -0.892 55.384 56.287 -0.018 0.000 0.799 166 K CB 1.824 34.309 32.500 -0.024 0.000 1.154 166 K HN 0.354 nan 8.250 nan 0.000 0.425 167 R N 2.190 122.670 120.500 -0.034 0.000 2.340 167 R HA 0.163 4.503 4.340 -0.000 0.000 0.300 167 R C -1.327 174.853 176.300 -0.200 0.000 1.069 167 R CA -0.034 55.986 56.100 -0.134 0.000 0.984 167 R CB 0.217 30.453 30.300 -0.106 0.000 1.003 167 R HN 0.578 nan 8.270 nan 0.000 0.459 168 H N 3.016 121.819 119.070 -0.445 0.000 2.529 168 H HA 0.327 4.883 4.556 -0.000 0.000 0.348 168 H C -1.432 173.536 175.328 -0.599 0.000 1.079 168 H CA -0.776 55.047 56.048 -0.376 0.000 1.198 168 H CB 0.588 30.242 29.762 -0.181 0.000 1.521 168 H HN 0.607 nan 8.280 nan 0.000 0.514 169 Y N 6.074 126.211 120.300 -0.271 0.000 2.712 169 Y HA 0.305 4.855 4.550 0.000 0.000 0.328 169 Y C -2.134 173.477 175.900 -0.483 0.000 0.995 169 Y CA -2.300 55.623 58.100 -0.295 0.000 1.283 169 Y CB 0.730 39.121 38.460 -0.116 0.000 1.092 169 Y HN 0.604 nan 8.280 nan 0.000 0.519 173 N N 0.365 118.966 118.700 -0.166 0.000 2.512 173 N HA 0.000 4.740 4.740 -0.000 0.000 0.183 173 N C 2.177 177.546 175.510 -0.235 0.000 1.073 173 N CA 0.721 53.634 53.050 -0.230 0.000 0.911 173 N CB 0.108 38.516 38.487 -0.132 0.000 0.964 173 N HN 0.272 nan 8.380 nan 0.000 0.447 174 L N 0.440 121.496 121.223 -0.277 0.000 1.997 174 L HA -0.124 4.216 4.340 -0.000 0.000 0.216 174 L C 0.758 177.419 176.870 -0.348 0.000 1.074 174 L CA 1.820 56.430 54.840 -0.383 0.000 0.763 174 L CB -0.557 41.325 42.059 -0.296 0.000 0.890 174 L HN 0.210 nan 8.230 nan 0.000 0.434 175 F N -1.222 118.642 119.950 -0.143 0.000 2.750 175 F HA 0.374 4.901 4.527 0.000 0.000 0.297 175 F C 1.764 177.455 175.800 -0.181 0.000 1.138 175 F CA 0.221 58.164 58.000 -0.095 0.000 1.346 175 F CB -0.605 38.365 39.000 -0.050 0.000 0.965 175 F HN 0.083 nan 8.300 nan 0.000 0.514 176 A N 0.020 122.707 122.820 -0.223 0.000 1.884 176 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 176 A C 1.780 179.151 177.584 -0.355 0.000 1.197 176 A CA 2.381 54.075 52.037 -0.572 0.000 0.637 176 A CB -0.869 17.484 19.000 -1.077 0.000 0.827 176 A HN 0.539 nan 8.150 nan 0.000 0.450 177 H N -1.857 117.202 119.070 -0.017 0.000 2.415 177 H HA 0.066 4.622 4.556 -0.000 0.000 0.297 177 H C 2.093 177.467 175.328 0.076 0.000 1.048 177 H CA 0.950 57.047 56.048 0.081 0.000 1.365 177 H CB 0.035 29.824 29.762 0.046 0.000 1.421 177 H HN 0.256 nan 8.280 nan 0.000 0.533 178 V N 0.738 120.779 119.914 0.213 0.000 2.237 178 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 178 V C 2.189 178.427 176.094 0.241 0.000 1.046 178 V CA 1.967 64.439 62.300 0.288 0.000 1.007 178 V CB -0.347 31.701 31.823 0.374 0.000 0.638 178 V HN 0.373 nan 8.190 nan 0.000 0.445 179 I N -1.015 119.643 120.570 0.147 0.000 2.406 179 I HA 0.193 4.363 4.170 -0.000 0.000 0.249 179 I C 1.651 177.792 176.117 0.040 0.000 1.122 179 I CA 0.987 62.327 61.300 0.066 0.000 1.431 179 I CB -0.604 37.418 38.000 0.036 0.000 1.087 179 I HN 0.540 nan 8.210 nan 0.000 0.424 180 G N 1.612 110.434 108.800 0.038 0.000 2.528 180 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.262 180 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.262 180 G C -0.264 174.725 174.900 0.148 0.000 1.200 180 G CA 0.203 45.380 45.100 0.128 0.000 0.951 180 G HN 0.483 nan 8.290 nan 0.000 0.566 181 F N -1.878 118.107 119.950 0.058 0.000 2.719 181 F HA 0.756 5.283 4.527 -0.000 0.000 0.309 181 F C 0.003 175.905 175.800 0.170 0.000 1.138 181 F CA -0.311 57.774 58.000 0.141 0.000 0.943 181 F CB 1.041 40.128 39.000 0.145 0.000 1.304 181 F HN 1.110 nan 8.300 nan 0.000 0.445 182 T N -1.006 113.776 114.554 0.380 0.000 2.943 182 T HA 0.559 4.909 4.350 -0.000 0.000 0.284 182 T C -0.659 174.219 174.700 0.296 0.000 1.015 182 T CA -0.554 61.682 62.100 0.226 0.000 1.042 182 T CB 1.543 70.539 68.868 0.214 0.000 1.055 182 T HN 0.812 nan 8.240 nan 0.000 0.500 183 D N 0.650 121.163 120.400 0.187 0.000 2.411 183 D HA 0.122 4.762 4.640 -0.000 0.000 0.251 183 D C 1.303 177.696 176.300 0.156 0.000 1.201 183 D CA -1.210 52.903 54.000 0.188 0.000 0.996 183 D CB 0.264 41.136 40.800 0.121 0.000 1.101 183 D HN 0.331 nan 8.370 nan 0.000 0.504 184 I N -0.170 120.476 120.570 0.126 0.000 2.381 184 I HA -0.260 3.910 4.170 -0.000 0.000 0.255 184 I C 0.933 177.104 176.117 0.089 0.000 1.140 184 I CA 1.652 63.010 61.300 0.096 0.000 1.404 184 I CB -0.381 37.663 38.000 0.073 0.000 1.075 184 I HN 0.314 nan 8.210 nan 0.000 0.433 185 D N 0.277 120.734 120.400 0.095 0.000 2.328 185 D HA 0.168 4.808 4.640 -0.000 0.000 0.226 185 D C 1.612 178.007 176.300 0.158 0.000 1.066 185 D CA 0.913 54.976 54.000 0.105 0.000 0.861 185 D CB -0.003 40.847 40.800 0.083 0.000 0.912 185 D HN 0.492 nan 8.370 nan 0.000 0.521 186 G N 1.691 110.583 108.800 0.154 0.000 2.160 186 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 186 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 186 G C 0.202 175.262 174.900 0.268 0.000 1.008 186 G CA -0.029 45.182 45.100 0.185 0.000 0.724 186 G HN 0.134 nan 8.290 nan 0.000 0.514 187 K N 0.842 121.352 120.400 0.183 0.000 2.234 187 K HA 0.506 4.826 4.320 -0.000 0.000 0.282 187 K C 1.004 177.650 176.600 0.077 0.000 1.039 187 K CA -0.015 56.337 56.287 0.108 0.000 0.928 187 K CB 1.259 33.762 32.500 0.004 0.000 1.039 187 K HN 0.424 nan 8.250 nan 0.000 0.470 188 G N 1.549 110.384 108.800 0.059 0.000 2.265 188 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.240 188 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.240 188 G C 0.500 175.350 174.900 -0.083 0.000 1.270 188 G CA 0.055 45.155 45.100 0.000 0.000 0.901 188 G HN 0.738 nan 8.290 nan 0.000 0.507 189 Q N 1.067 120.737 119.800 -0.217 0.000 2.471 189 Q HA 0.151 4.491 4.340 -0.000 0.000 0.241 189 Q C 0.539 176.288 176.000 -0.420 0.000 0.886 189 Q CA 0.473 56.080 55.803 -0.327 0.000 0.953 189 Q CB 0.498 28.985 28.738 -0.419 0.000 1.108 189 Q HN 0.745 nan 8.270 nan 0.000 0.575 190 E N -1.317 118.538 120.200 -0.576 0.000 2.416 190 E HA 0.482 4.832 4.350 -0.000 0.000 0.273 190 E C -0.376 176.129 176.600 -0.158 0.000 0.935 190 E CA -0.246 55.939 56.400 -0.358 0.000 0.784 190 E CB 2.000 31.441 29.700 -0.432 0.000 1.301 190 E HN 0.361 nan 8.360 nan 0.000 0.454 191 G N 0.658 109.445 108.800 -0.022 0.000 2.552 191 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.265 191 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.265 191 G C 0.642 175.551 174.900 0.014 0.000 1.234 191 G CA 0.146 45.286 45.100 0.067 0.000 0.944 191 G HN 0.479 nan 8.290 nan 0.000 0.568 192 L N 0.942 122.159 121.223 -0.009 0.000 2.291 192 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 192 L C 2.915 179.736 176.870 -0.082 0.000 1.120 192 L CA 1.514 56.261 54.840 -0.154 0.000 0.799 192 L CB -0.495 41.406 42.059 -0.263 0.000 0.925 192 L HN 0.591 nan 8.230 nan 0.000 0.446 193 E N 0.361 120.550 120.200 -0.017 0.000 2.097 193 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 193 E C 2.214 178.806 176.600 -0.012 0.000 1.000 193 E CA 1.221 57.631 56.400 0.017 0.000 0.804 193 E CB -0.208 29.528 29.700 0.060 0.000 0.740 193 E HN 0.475 nan 8.360 nan 0.000 0.454 194 L N 1.150 122.342 121.223 -0.052 0.000 1.988 194 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 194 L C 2.656 179.502 176.870 -0.040 0.000 1.071 194 L CA 1.993 56.800 54.840 -0.055 0.000 0.744 194 L CB -0.454 41.559 42.059 -0.076 0.000 0.893 194 L HN 0.174 nan 8.230 nan 0.000 0.433 195 S N -0.643 115.024 115.700 -0.056 0.000 2.428 195 S HA -0.089 4.381 4.470 -0.000 0.000 0.230 195 S C 1.643 176.217 174.600 -0.042 0.000 1.014 195 S CA 0.571 58.739 58.200 -0.053 0.000 0.957 195 S CB -0.381 62.769 63.200 -0.084 0.000 0.784 195 S HN 0.488 nan 8.310 nan 0.000 0.499 196 L N 0.965 122.157 121.223 -0.053 0.000 2.628 196 L HA 0.331 4.671 4.340 -0.000 0.000 0.229 196 L C 2.249 179.133 176.870 0.024 0.000 1.137 196 L CA 0.140 54.975 54.840 -0.009 0.000 0.909 196 L CB -0.272 41.776 42.059 -0.020 0.000 1.137 196 L HN 0.244 nan 8.230 nan 0.000 0.470 197 E N 1.475 121.688 120.200 0.021 0.000 2.108 197 E HA -0.296 4.054 4.350 -0.000 0.000 0.203 197 E C 1.502 178.145 176.600 0.072 0.000 1.022 197 E CA 2.152 58.581 56.400 0.049 0.000 0.823 197 E CB 0.060 29.768 29.700 0.013 0.000 0.744 197 E HN 0.354 nan 8.360 nan 0.000 0.456 198 D N -0.855 119.570 120.400 0.042 0.000 2.123 198 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 198 D C 2.121 178.463 176.300 0.069 0.000 0.992 198 D CA 1.927 55.954 54.000 0.045 0.000 0.833 198 D CB -0.481 40.334 40.800 0.024 0.000 0.954 198 D HN 0.387 nan 8.370 nan 0.000 0.455 199 S N -0.351 115.385 115.700 0.060 0.000 2.425 199 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 199 S C 1.946 176.584 174.600 0.063 0.000 1.024 199 S CA 0.065 58.300 58.200 0.057 0.000 0.951 199 S CB -0.229 62.999 63.200 0.047 0.000 0.796 199 S HN 0.023 nan 8.310 nan 0.000 0.498 200 L N 0.763 122.029 121.223 0.073 0.000 2.027 200 L HA 0.141 4.481 4.340 -0.000 0.000 0.206 200 L C 2.338 179.251 176.870 0.072 0.000 1.074 200 L CA 1.508 56.386 54.840 0.064 0.000 0.745 200 L CB -1.549 40.550 42.059 0.067 0.000 0.898 200 L HN 0.413 nan 8.230 nan 0.000 0.433 201 Y N -0.040 120.264 120.300 0.007 0.000 2.181 201 Y HA 0.116 4.666 4.550 -0.000 0.000 0.288 201 Y C 1.702 177.605 175.900 0.005 0.000 1.146 201 Y CA 1.301 59.406 58.100 0.007 0.000 1.164 201 Y CB -0.333 38.131 38.460 0.007 0.000 0.982 201 Y HN 0.291 nan 8.280 nan 0.000 0.515 202 G N 0.149 109.024 108.800 0.125 0.000 2.542 202 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.235 202 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.235 202 G C -0.988 174.026 174.900 0.190 0.000 1.286 202 G CA -0.076 45.066 45.100 0.070 0.000 0.904 202 G HN 0.238 nan 8.290 nan 0.000 0.577 203 E N 1.385 121.645 120.200 0.100 0.000 2.316 203 E HA 0.333 4.683 4.350 -0.000 0.000 0.254 203 E C -1.009 175.642 176.600 0.085 0.000 0.902 203 E CA -0.748 55.731 56.400 0.132 0.000 0.801 203 E CB 1.339 31.087 29.700 0.080 0.000 1.270 203 E HN 0.501 nan 8.360 nan 0.000 0.414 204 D N 1.767 122.250 120.400 0.138 0.000 2.478 204 D HA 0.149 4.789 4.640 -0.000 0.000 0.234 204 D C 0.654 176.986 176.300 0.052 0.000 1.154 204 D CA 0.695 54.743 54.000 0.080 0.000 0.874 204 D CB 1.038 41.915 40.800 0.128 0.000 1.198 204 D HN 0.511 nan 8.370 nan 0.000 0.455 205 G N -0.961 107.856 108.800 0.028 0.000 2.887 205 G HA2 0.769 4.729 3.960 -0.000 0.000 0.277 205 G HA3 0.769 4.729 3.960 -0.000 0.000 0.277 205 G C -1.345 173.567 174.900 0.020 0.000 1.346 205 G CA -0.235 44.878 45.100 0.022 0.000 1.058 205 G HN 0.653 nan 8.290 nan 0.000 0.535 206 A N -0.802 122.027 122.820 0.015 0.000 2.601 206 A HA 0.784 5.104 4.320 -0.000 0.000 0.291 206 A C -1.121 176.468 177.584 0.009 0.000 1.075 206 A CA -0.346 51.699 52.037 0.013 0.000 0.671 206 A CB 1.621 20.631 19.000 0.016 0.000 1.277 206 A HN 1.182 nan 8.150 nan 0.000 0.417 207 E N -0.031 120.174 120.200 0.008 0.000 2.366 207 E HA 0.628 4.978 4.350 -0.000 0.000 0.278 207 E C -1.623 174.980 176.600 0.005 0.000 0.923 207 E CA -0.971 55.432 56.400 0.006 0.000 0.761 207 E CB 1.875 31.578 29.700 0.004 0.000 1.231 207 E HN 0.456 nan 8.360 nan 0.000 0.443 208 V N 1.984 121.901 119.914 0.005 0.000 2.432 208 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 208 V C 0.269 176.365 176.094 0.003 0.000 1.043 208 V CA -0.508 61.795 62.300 0.004 0.000 0.925 208 V CB 0.771 32.597 31.823 0.004 0.000 0.985 208 V HN 0.594 nan 8.190 nan 0.000 0.466 209 V N 3.427 123.343 119.914 0.003 0.000 3.001 209 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 209 V C -0.669 175.426 176.094 0.002 0.000 1.099 209 V CA -0.985 61.316 62.300 0.002 0.000 0.989 209 V CB 2.252 34.076 31.823 0.002 0.000 1.040 209 V HN 0.646 nan 8.190 nan 0.000 0.434 210 L N 3.615 124.839 121.223 0.002 0.000 2.275 210 L HA 0.662 5.002 4.340 -0.000 0.000 0.288 210 L C 0.307 177.178 176.870 0.001 0.000 1.046 210 L CA -0.416 54.425 54.840 0.002 0.000 0.805 210 L CB 1.378 43.438 42.059 0.001 0.000 1.193 210 L HN 1.037 nan 8.230 nan 0.000 0.426 211 R N 1.488 121.989 120.500 0.002 0.000 2.919 211 R HA 0.637 4.977 4.340 -0.000 0.000 0.260 211 R C -1.236 175.064 176.300 0.001 0.000 1.067 211 R CA -0.918 55.182 56.100 0.001 0.000 1.003 211 R CB 1.553 31.854 30.300 0.002 0.000 1.192 211 R HN 0.481 nan 8.270 nan 0.000 0.488 212 D N -0.573 119.828 120.400 0.001 0.000 2.569 212 D HA 0.130 4.770 4.640 -0.000 0.000 0.266 212 D C 0.641 176.942 176.300 0.001 0.000 1.164 212 D CA -1.028 52.973 54.000 0.001 0.000 1.071 212 D CB 0.675 41.475 40.800 0.001 0.000 1.183 212 D HN 0.728 nan 8.370 nan 0.000 0.613 213 R N -0.788 119.713 120.500 0.001 0.000 2.237 213 R HA -0.142 4.198 4.340 -0.000 0.000 0.219 213 R C 1.392 177.693 176.300 0.001 0.000 1.080 213 R CA 1.291 57.392 56.100 0.001 0.000 0.995 213 R CB -0.579 29.721 30.300 0.001 0.000 0.875 213 R HN 0.610 nan 8.270 nan 0.000 0.462 214 Q N -0.153 119.647 119.800 0.001 0.000 2.424 214 Q HA 0.178 4.518 4.340 -0.000 0.000 0.204 214 Q C 0.791 176.791 176.000 0.000 0.000 0.933 214 Q CA 0.599 56.402 55.803 0.000 0.000 0.929 214 Q CB 0.634 29.372 28.738 0.000 0.000 1.037 214 Q HN 0.517 nan 8.270 nan 0.000 0.511 215 G N 1.423 110.223 108.800 0.001 0.000 2.148 215 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.203 215 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.203 215 G C -0.538 174.362 174.900 0.000 0.000 0.993 215 G CA -0.321 44.779 45.100 0.001 0.000 0.661 215 G HN 0.245 nan 8.290 nan 0.000 0.518 216 N N 0.630 119.330 118.700 -0.000 0.000 2.442 216 N HA 0.420 5.160 4.740 -0.000 0.000 0.265 216 N C 0.446 175.956 175.510 -0.000 0.000 1.138 216 N CA -0.136 52.914 53.050 -0.000 0.000 0.956 216 N CB 0.903 39.389 38.487 -0.001 0.000 1.067 216 N HN 0.226 nan 8.380 nan 0.000 0.474 217 I N 2.044 122.614 120.570 -0.000 0.000 2.668 217 I HA -0.108 4.062 4.170 -0.000 0.000 0.285 217 I C 1.463 177.580 176.117 -0.000 0.000 1.168 217 I CA 0.411 61.711 61.300 -0.000 0.000 1.424 217 I CB 0.628 38.628 38.000 -0.000 0.000 1.377 217 I HN 0.338 nan 8.210 nan 0.000 0.560 218 V N 4.169 124.083 119.914 0.000 0.000 3.455 218 V HA 0.250 4.370 4.120 -0.000 0.000 0.250 218 V C 0.052 176.146 176.094 0.000 0.000 1.230 218 V CA 0.858 63.158 62.300 0.000 0.000 1.105 218 V CB 0.091 31.915 31.823 0.000 0.000 0.850 218 V HN 0.757 nan 8.190 nan 0.000 0.461 219 D N -1.400 119.000 120.400 0.000 0.000 2.769 219 D HA 0.239 4.879 4.640 -0.000 0.000 0.219 219 D C -1.262 175.039 176.300 0.001 0.000 1.245 219 D CA 0.029 54.029 54.000 0.000 0.000 0.801 219 D CB 2.442 43.242 40.800 0.001 0.000 1.598 219 D HN -0.002 nan 8.370 nan 0.000 0.485 220 S N 1.997 117.697 115.700 0.000 0.000 2.429 220 S HA 0.609 5.079 4.470 -0.000 0.000 0.302 220 S C -0.451 174.150 174.600 0.001 0.000 1.115 220 S CA -0.592 57.608 58.200 0.001 0.000 1.095 220 S CB 0.205 63.405 63.200 0.000 0.000 0.987 220 S HN 0.279 nan 8.310 nan 0.000 0.474 221 L N 4.169 125.393 121.223 0.002 0.000 2.295 221 L HA 0.428 4.768 4.340 -0.000 0.000 0.285 221 L C -0.011 176.860 176.870 0.002 0.000 1.035 221 L CA -1.081 53.760 54.840 0.002 0.000 0.806 221 L CB 1.046 43.106 42.059 0.002 0.000 1.214 221 L HN 0.562 nan 8.230 nan 0.000 0.426 222 D N 2.356 122.757 120.400 0.002 0.000 2.531 222 D HA 0.102 4.742 4.640 -0.000 0.000 0.239 222 D C 0.043 176.345 176.300 0.002 0.000 1.144 222 D CA 0.682 54.684 54.000 0.002 0.000 0.869 222 D CB 1.161 41.962 40.800 0.002 0.000 1.160 222 D HN 0.443 nan 8.370 nan 0.000 0.484 223 S N 2.134 117.836 115.700 0.003 0.000 2.548 223 S HA 0.315 4.784 4.470 -0.000 0.000 0.278 223 S C -2.368 172.235 174.600 0.004 0.000 1.150 223 S CA -1.085 57.117 58.200 0.003 0.000 0.907 223 S CB 1.913 65.115 63.200 0.004 0.000 1.108 223 S HN 0.055 nan 8.310 nan 0.000 0.459 224 P HA 0.018 nan 4.420 nan 0.000 0.230 224 P C 0.707 178.011 177.300 0.005 0.000 1.158 224 P CA 0.523 63.626 63.100 0.004 0.000 0.769 224 P CB -0.032 31.670 31.700 0.004 0.000 0.807 225 R N -0.772 119.731 120.500 0.006 0.000 2.275 225 R HA 0.078 4.418 4.340 -0.000 0.000 0.199 225 R C 0.267 176.572 176.300 0.008 0.000 0.989 225 R CA -0.008 56.096 56.100 0.007 0.000 1.016 225 R CB -0.481 29.823 30.300 0.007 0.000 0.918 225 R HN 0.179 nan 8.270 nan 0.000 0.473 226 N N 2.871 121.575 118.700 0.006 0.000 2.416 226 N HA 0.028 4.768 4.740 -0.000 0.000 0.271 226 N C -0.632 174.882 175.510 0.006 0.000 1.245 226 N CA 0.805 53.859 53.050 0.006 0.000 0.940 226 N CB 0.557 39.046 38.487 0.004 0.000 1.175 226 N HN 0.001 nan 8.380 nan 0.000 0.483 227 K N 0.854 121.259 120.400 0.008 0.000 2.443 227 K HA 0.498 4.817 4.320 -0.000 0.000 0.252 227 K C -0.650 175.955 176.600 0.007 0.000 0.933 227 K CA -0.804 55.488 56.287 0.008 0.000 0.792 227 K CB 2.695 35.202 32.500 0.012 0.000 1.185 227 K HN 0.431 nan 8.250 nan 0.000 0.425 228 A N 4.208 127.031 122.820 0.005 0.000 2.425 228 A HA 0.364 4.684 4.320 -0.000 0.000 0.249 228 A C -1.955 175.632 177.584 0.004 0.000 1.084 228 A CA -0.878 51.161 52.037 0.003 0.000 0.781 228 A CB -0.475 18.525 19.000 0.000 0.000 1.019 228 A HN 0.384 nan 8.150 nan 0.000 0.490 229 P HA 0.204 nan 4.420 nan 0.000 0.275 229 P C -1.117 176.179 177.300 -0.006 0.000 1.228 229 P CA -0.031 63.067 63.100 -0.002 0.000 0.786 229 P CB 0.591 32.282 31.700 -0.016 0.000 0.927 230 Q N 1.469 121.268 119.800 -0.001 0.000 2.348 230 Q HA 0.311 4.651 4.340 -0.000 0.000 0.265 230 Q C -0.192 175.796 176.000 -0.019 0.000 0.998 230 Q CA -0.443 55.358 55.803 -0.004 0.000 0.831 230 Q CB 1.099 29.843 28.738 0.010 0.000 1.251 230 Q HN 0.416 nan 8.270 nan 0.000 0.456 231 N N 0.641 119.323 118.700 -0.030 0.000 2.416 231 N HA 0.106 4.846 4.740 -0.000 0.000 0.246 231 N C 0.377 175.865 175.510 -0.037 0.000 1.260 231 N CA -0.163 52.858 53.050 -0.049 0.000 0.897 231 N CB 0.527 38.987 38.487 -0.044 0.000 1.110 231 N HN 0.611 nan 8.380 nan 0.000 0.439 232 G N 0.502 109.269 108.800 -0.055 0.000 2.664 232 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.242 232 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.242 232 G C -0.231 174.663 174.900 -0.009 0.000 1.225 232 G CA -0.281 44.804 45.100 -0.024 0.000 0.849 232 G HN 0.477 nan 8.290 nan 0.000 0.581 233 K N 0.443 120.848 120.400 0.008 0.000 2.249 233 K HA 0.114 4.434 4.320 -0.000 0.000 0.280 233 K C -0.682 175.922 176.600 0.007 0.000 1.033 233 K CA -0.577 55.715 56.287 0.009 0.000 0.946 233 K CB 0.467 32.978 32.500 0.018 0.000 1.005 233 K HN 0.372 nan 8.250 nan 0.000 0.469 234 D N 3.319 123.720 120.400 0.001 0.000 2.304 234 D HA 0.210 4.850 4.640 -0.000 0.000 0.247 234 D C -0.014 176.292 176.300 0.009 0.000 1.089 234 D CA -0.027 53.973 54.000 -0.001 0.000 0.910 234 D CB 0.805 41.600 40.800 -0.008 0.000 1.199 234 D HN 0.305 nan 8.370 nan 0.000 0.426 235 I N 2.367 122.945 120.570 0.012 0.000 2.436 235 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 235 I C 0.128 176.255 176.117 0.018 0.000 1.010 235 I CA -0.560 60.758 61.300 0.030 0.000 1.098 235 I CB 1.249 39.283 38.000 0.057 0.000 1.266 235 I HN 0.184 nan 8.210 nan 0.000 0.434 236 I N 6.399 126.980 120.570 0.019 0.000 2.306 236 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 236 I C 0.387 176.524 176.117 0.033 0.000 1.036 236 I CA -0.469 60.837 61.300 0.010 0.000 1.221 236 I CB 0.802 38.802 38.000 -0.000 0.000 1.385 236 I HN 0.296 nan 8.210 nan 0.000 0.472 237 L N 4.682 125.929 121.223 0.041 0.000 2.473 237 L HA 0.069 4.409 4.340 -0.000 0.000 0.268 237 L C 1.648 178.563 176.870 0.075 0.000 1.215 237 L CA 0.023 54.918 54.840 0.092 0.000 0.823 237 L CB 0.834 42.940 42.059 0.078 0.000 1.099 237 L HN 0.720 nan 8.230 nan 0.000 0.483 238 S N 0.806 116.568 115.700 0.102 0.000 2.527 238 S HA 0.086 4.556 4.470 -0.000 0.000 0.222 238 S C 0.460 175.128 174.600 0.113 0.000 0.985 238 S CA -0.245 58.002 58.200 0.079 0.000 0.921 238 S CB -0.162 63.075 63.200 0.061 0.000 0.772 238 S HN 0.319 nan 8.310 nan 0.000 0.529 239 L N 2.535 123.859 121.223 0.169 0.000 2.452 239 L HA 0.446 4.786 4.340 -0.000 0.000 0.267 239 L C 0.212 177.206 176.870 0.206 0.000 1.188 239 L CA 0.294 55.273 54.840 0.232 0.000 0.821 239 L CB 0.321 42.627 42.059 0.411 0.000 1.102 239 L HN 0.175 nan 8.230 nan 0.000 0.470 240 D N 0.349 120.876 120.400 0.211 0.000 2.481 240 D HA 0.171 4.811 4.640 -0.000 0.000 0.246 240 D C 0.483 176.912 176.300 0.215 0.000 1.109 240 D CA -0.469 53.629 54.000 0.163 0.000 0.845 240 D CB 1.645 42.501 40.800 0.095 0.000 1.160 240 D HN 0.619 nan 8.370 nan 0.000 0.534 241 Q N 3.273 123.237 119.800 0.272 0.000 2.234 241 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 241 Q C 1.498 177.557 176.000 0.098 0.000 0.980 241 Q CA 1.225 57.196 55.803 0.280 0.000 0.869 241 Q CB -0.023 28.894 28.738 0.298 0.000 0.912 241 Q HN 0.365 nan 8.270 nan 0.000 0.436 242 R N 0.586 121.129 120.500 0.072 0.000 2.073 242 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 242 R C 2.258 178.566 176.300 0.013 0.000 1.134 242 R CA 1.877 57.997 56.100 0.032 0.000 0.952 242 R CB -0.428 29.888 30.300 0.027 0.000 0.850 242 R HN 0.345 nan 8.270 nan 0.000 0.433 243 I N 0.262 120.843 120.570 0.020 0.000 2.353 243 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 243 I C 2.577 178.681 176.117 -0.021 0.000 1.119 243 I CA 0.943 62.243 61.300 -0.001 0.000 1.417 243 I CB -0.214 37.791 38.000 0.009 0.000 1.078 243 I HN 0.137 nan 8.210 nan 0.000 0.421 244 Q N 1.020 120.796 119.800 -0.040 0.000 2.084 244 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 244 Q C 2.103 178.031 176.000 -0.119 0.000 0.978 244 Q CA 2.397 58.105 55.803 -0.159 0.000 0.844 244 Q CB -0.293 28.177 28.738 -0.448 0.000 0.898 244 Q HN 0.382 nan 8.270 nan 0.000 0.426 245 T N 0.921 115.426 114.554 -0.083 0.000 2.708 245 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 245 T C 1.614 176.335 174.700 0.036 0.000 1.037 245 T CA 1.175 63.252 62.100 -0.038 0.000 1.146 245 T CB -0.438 68.407 68.868 -0.039 0.000 0.865 245 T HN 0.298 nan 8.240 nan 0.000 0.435 246 L N 1.643 122.870 121.223 0.007 0.000 1.971 246 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 246 L C 2.641 179.512 176.870 0.001 0.000 1.072 246 L CA 2.255 57.095 54.840 -0.000 0.000 0.758 246 L CB -1.132 40.913 42.059 -0.025 0.000 0.889 246 L HN 0.232 nan 8.230 nan 0.000 0.433 247 A N -1.343 121.473 122.820 -0.008 0.000 1.865 247 A HA -0.329 3.991 4.320 -0.000 0.000 0.217 247 A C 2.341 179.928 177.584 0.005 0.000 1.191 247 A CA 2.078 54.107 52.037 -0.013 0.000 0.623 247 A CB -1.460 17.528 19.000 -0.021 0.000 0.826 247 A HN 0.710 nan 8.150 nan 0.000 0.444 248 Y N 0.716 120.962 120.300 -0.091 0.000 2.081 248 Y HA -0.287 4.263 4.550 0.000 0.000 0.280 248 Y C 2.343 178.211 175.900 -0.054 0.000 1.163 248 Y CA 2.543 60.593 58.100 -0.083 0.000 1.135 248 Y CB -0.278 38.111 38.460 -0.119 0.000 0.970 248 Y HN 0.486 nan 8.280 nan 0.000 0.498 249 E N -0.414 119.871 120.200 0.141 0.000 2.047 249 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 249 E C 2.085 178.656 176.600 -0.049 0.000 0.987 249 E CA 1.185 57.620 56.400 0.059 0.000 0.799 249 E CB -0.075 29.691 29.700 0.110 0.000 0.752 249 E HN 0.507 nan 8.360 nan 0.000 0.449 250 E N 0.874 121.050 120.200 -0.041 0.000 2.150 250 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 250 E C 2.181 178.747 176.600 -0.058 0.000 0.985 250 E CA 0.408 56.777 56.400 -0.051 0.000 0.814 250 E CB -0.198 29.472 29.700 -0.050 0.000 0.752 250 E HN 0.280 nan 8.360 nan 0.000 0.466 251 L N 1.143 122.315 121.223 -0.084 0.000 1.994 251 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 251 L C 1.932 178.740 176.870 -0.104 0.000 1.071 251 L CA 1.496 56.285 54.840 -0.085 0.000 0.745 251 L CB -0.389 41.602 42.059 -0.114 0.000 0.892 251 L HN 0.181 nan 8.230 nan 0.000 0.431 252 N N -0.505 118.074 118.700 -0.202 0.000 2.104 252 N HA -0.243 4.497 4.740 -0.000 0.000 0.190 252 N C 1.721 177.183 175.510 -0.081 0.000 1.024 252 N CA 1.262 54.200 53.050 -0.188 0.000 0.853 252 N CB 0.035 38.332 38.487 -0.316 0.000 1.008 252 N HN 0.341 nan 8.380 nan 0.000 0.424 253 K N 0.909 121.270 120.400 -0.065 0.000 2.009 253 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 253 K C 2.229 178.839 176.600 0.017 0.000 1.049 253 K CA 1.334 57.603 56.287 -0.029 0.000 0.929 253 K CB -0.159 32.312 32.500 -0.049 0.000 0.714 253 K HN 0.143 nan 8.250 nan 0.000 0.440 254 A N 0.962 123.804 122.820 0.037 0.000 1.858 254 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 254 A C 2.386 180.090 177.584 0.201 0.000 1.190 254 A CA 1.638 53.765 52.037 0.150 0.000 0.617 254 A CB -0.820 18.272 19.000 0.153 0.000 0.827 254 A HN 0.091 nan 8.150 nan 0.000 0.443 255 V N 0.160 120.135 119.914 0.103 0.000 2.332 255 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 255 V C 2.682 178.819 176.094 0.072 0.000 1.055 255 V CA 2.271 64.621 62.300 0.083 0.000 1.038 255 V CB -0.652 31.184 31.823 0.021 0.000 0.651 255 V HN 0.571 nan 8.190 nan 0.000 0.450 256 E N -0.764 119.467 120.200 0.051 0.000 2.072 256 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 256 E C 2.079 178.710 176.600 0.051 0.000 0.982 256 E CA 1.351 57.775 56.400 0.040 0.000 0.803 256 E CB -0.234 29.485 29.700 0.031 0.000 0.755 256 E HN 0.751 nan 8.360 nan 0.000 0.453 257 Y N 0.626 120.875 120.300 -0.084 0.000 2.181 257 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 257 Y C 2.037 177.844 175.900 -0.156 0.000 1.146 257 Y CA 1.797 59.797 58.100 -0.167 0.000 1.164 257 Y CB 0.019 38.285 38.460 -0.323 0.000 0.982 257 Y HN 0.164 nan 8.280 nan 0.000 0.515 258 H N 0.205 119.281 119.070 0.010 0.000 2.539 258 H HA 0.050 4.606 4.556 -0.000 0.000 0.267 258 H C 0.364 175.624 175.328 -0.113 0.000 0.982 258 H CA 0.742 56.734 56.048 -0.094 0.000 1.146 258 H CB 0.062 29.815 29.762 -0.015 0.000 1.382 258 H HN 0.392 nan 8.280 nan 0.000 0.577 259 Q N -0.366 119.429 119.800 -0.008 0.000 2.416 259 Q HA -0.153 4.187 4.340 -0.000 0.000 0.319 259 Q C 0.200 176.208 176.000 0.013 0.000 1.318 259 Q CA 0.672 56.467 55.803 -0.014 0.000 0.915 259 Q CB -1.693 27.010 28.738 -0.058 0.000 1.184 259 Q HN 0.552 nan 8.270 nan 0.000 0.444 260 A N 0.311 123.159 122.820 0.047 0.000 2.313 260 A HA 0.272 4.592 4.320 -0.000 0.000 0.261 260 A C 1.226 178.827 177.584 0.028 0.000 1.090 260 A CA 0.303 52.367 52.037 0.045 0.000 0.807 260 A CB 0.578 19.616 19.000 0.063 0.000 1.055 260 A HN 0.295 nan 8.150 nan 0.000 0.492 261 K N -0.417 119.998 120.400 0.025 0.000 2.116 261 K HA 0.261 4.581 4.320 -0.000 0.000 0.203 261 K C 0.469 177.078 176.600 0.014 0.000 1.052 261 K CA 1.409 57.707 56.287 0.017 0.000 0.952 261 K CB -0.048 32.461 32.500 0.015 0.000 0.729 261 K HN 0.917 nan 8.250 nan 0.000 0.446 262 A N -0.846 121.981 122.820 0.012 0.000 2.540 262 A HA 0.618 4.938 4.320 -0.000 0.000 0.291 262 A C -1.077 176.506 177.584 -0.001 0.000 1.083 262 A CA -0.320 51.718 52.037 0.002 0.000 0.650 262 A CB 1.162 20.158 19.000 -0.006 0.000 1.292 262 A HN 0.262 nan 8.150 nan 0.000 0.435 263 G N -1.130 107.660 108.800 -0.016 0.000 2.632 263 G HA2 0.688 4.648 3.960 -0.000 0.000 0.292 263 G HA3 0.688 4.648 3.960 -0.000 0.000 0.292 263 G C -1.278 173.600 174.900 -0.036 0.000 1.465 263 G CA 0.216 45.305 45.100 -0.018 0.000 0.824 263 G HN 1.117 nan 8.290 nan 0.000 0.509 264 T N -0.539 113.997 114.554 -0.030 0.000 2.916 264 T HA 0.672 5.022 4.350 -0.000 0.000 0.305 264 T C -1.073 173.616 174.700 -0.019 0.000 1.119 264 T CA -0.489 61.587 62.100 -0.040 0.000 1.008 264 T CB 2.076 70.912 68.868 -0.053 0.000 1.129 264 T HN 0.725 nan 8.240 nan 0.000 0.480 265 V N 2.326 122.229 119.914 -0.019 0.000 2.686 265 V HA 0.678 4.798 4.120 -0.000 0.000 0.306 265 V C -0.809 175.285 176.094 -0.000 0.000 1.065 265 V CA -0.731 61.569 62.300 -0.001 0.000 0.894 265 V CB 2.103 33.922 31.823 -0.006 0.000 1.004 265 V HN 0.745 nan 8.190 nan 0.000 0.424 266 V N 4.807 124.733 119.914 0.019 0.000 2.588 266 V HA 0.636 4.756 4.120 -0.000 0.000 0.304 266 V C -0.619 175.502 176.094 0.045 0.000 1.042 266 V CA -0.614 61.704 62.300 0.030 0.000 0.877 266 V CB 2.234 34.077 31.823 0.034 0.000 0.996 266 V HN 0.612 nan 8.190 nan 0.000 0.425 267 V N 6.071 126.013 119.914 0.047 0.000 2.483 267 V HA 0.557 4.677 4.120 -0.000 0.000 0.297 267 V C -0.422 175.711 176.094 0.065 0.000 1.027 267 V CA -0.448 61.879 62.300 0.045 0.000 0.855 267 V CB 1.711 33.543 31.823 0.016 0.000 0.995 267 V HN 0.638 nan 8.190 nan 0.000 0.424 268 L N 2.773 124.041 121.223 0.074 0.000 2.333 268 L HA 0.596 4.936 4.340 -0.000 0.000 0.269 268 L C -0.151 176.759 176.870 0.066 0.000 1.010 268 L CA -0.716 54.172 54.840 0.079 0.000 0.818 268 L CB 2.040 44.156 42.059 0.095 0.000 1.306 268 L HN 0.556 nan 8.230 nan 0.000 0.430 269 D N 1.569 122.001 120.400 0.053 0.000 2.346 269 D HA 0.124 4.764 4.640 -0.000 0.000 0.260 269 D C 0.716 177.042 176.300 0.043 0.000 1.252 269 D CA 0.002 54.026 54.000 0.041 0.000 0.895 269 D CB 1.937 42.753 40.800 0.027 0.000 1.097 269 D HN 0.655 nan 8.370 nan 0.000 0.489 270 A N 5.313 128.169 122.820 0.061 0.000 2.216 270 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 270 A C 1.867 179.487 177.584 0.060 0.000 1.160 270 A CA 0.808 52.889 52.037 0.073 0.000 0.725 270 A CB 0.056 19.109 19.000 0.088 0.000 0.784 270 A HN 0.450 nan 8.150 nan 0.000 0.472 271 R N -1.516 119.007 120.500 0.038 0.000 2.344 271 R HA 0.062 4.402 4.340 -0.000 0.000 0.209 271 R C 1.548 177.764 176.300 -0.140 0.000 0.886 271 R CA 1.523 57.654 56.100 0.053 0.000 1.040 271 R CB -0.121 30.243 30.300 0.107 0.000 1.114 271 R HN 0.655 nan 8.270 nan 0.000 0.547 272 T N -4.977 109.508 114.554 -0.115 0.000 2.958 272 T HA 0.209 4.559 4.350 -0.000 0.000 0.256 272 T C 1.289 175.916 174.700 -0.123 0.000 0.983 272 T CA 0.716 62.736 62.100 -0.134 0.000 0.924 272 T CB 0.932 69.766 68.868 -0.058 0.000 1.136 272 T HN 0.223 nan 8.240 nan 0.000 0.506 273 G N 1.621 110.373 108.800 -0.080 0.000 2.184 273 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 273 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 273 G C -0.183 174.719 174.900 0.003 0.000 0.975 273 G CA 0.217 45.297 45.100 -0.033 0.000 0.642 273 G HN 0.691 nan 8.290 nan 0.000 0.536 274 E N -0.085 120.115 120.200 -0.001 0.000 2.414 274 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 274 E C 0.727 177.368 176.600 0.068 0.000 1.000 274 E CA -0.104 56.310 56.400 0.024 0.000 0.914 274 E CB 0.700 30.410 29.700 0.016 0.000 0.948 274 E HN 0.435 nan 8.360 nan 0.000 0.444 275 I N 4.413 125.051 120.570 0.113 0.000 2.416 275 I HA -0.032 4.138 4.170 -0.000 0.000 0.288 275 I C 0.993 177.196 176.117 0.143 0.000 1.051 275 I CA 0.096 61.486 61.300 0.151 0.000 1.375 275 I CB 0.578 38.723 38.000 0.242 0.000 1.407 275 I HN 0.515 nan 8.210 nan 0.000 0.516 276 L N 6.169 127.461 121.223 0.114 0.000 2.515 276 L HA 0.442 4.782 4.340 -0.000 0.000 0.223 276 L C 0.674 177.611 176.870 0.112 0.000 1.079 276 L CA 0.151 55.053 54.840 0.104 0.000 0.857 276 L CB 0.161 42.260 42.059 0.065 0.000 1.050 276 L HN 0.726 nan 8.230 nan 0.000 0.476 277 A N 0.407 123.284 122.820 0.095 0.000 2.589 277 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 277 A C -1.714 175.903 177.584 0.056 0.000 1.062 277 A CA -0.282 51.790 52.037 0.059 0.000 0.686 277 A CB 1.730 20.733 19.000 0.005 0.000 1.282 277 A HN 0.001 nan 8.150 nan 0.000 0.404 278 L N 1.539 122.781 121.223 0.032 0.000 2.596 278 L HA 0.756 5.096 4.340 -0.000 0.000 0.265 278 L C -0.598 176.266 176.870 -0.010 0.000 0.962 278 L CA -0.176 54.671 54.840 0.012 0.000 0.891 278 L CB 1.433 43.504 42.059 0.020 0.000 1.248 278 L HN 1.401 nan 8.230 nan 0.000 0.410 279 A N 4.188 127.000 122.820 -0.013 0.000 2.454 279 A HA 0.852 5.172 4.320 -0.000 0.000 0.302 279 A C -1.527 176.059 177.584 0.003 0.000 1.079 279 A CA -0.747 51.303 52.037 0.022 0.000 0.731 279 A CB 1.819 20.833 19.000 0.024 0.000 1.299 279 A HN 0.678 nan 8.150 nan 0.000 0.413 280 N N 0.106 118.838 118.700 0.054 0.000 2.262 280 N HA 0.631 5.371 4.740 -0.000 0.000 0.295 280 N C -1.356 174.188 175.510 0.058 0.000 1.161 280 N CA -0.319 52.710 53.050 -0.035 0.000 0.767 280 N CB 2.277 40.583 38.487 -0.303 0.000 1.499 280 N HN 0.600 nan 8.380 nan 0.000 0.476 281 T N 0.889 115.445 114.554 0.003 0.000 2.893 281 T HA 0.497 4.847 4.350 -0.000 0.000 0.293 281 T C -2.781 171.935 174.700 0.027 0.000 1.027 281 T CA -1.862 60.253 62.100 0.025 0.000 0.988 281 T CB 1.488 70.320 68.868 -0.059 0.000 1.043 281 T HN 0.234 nan 8.240 nan 0.000 0.461 282 P HA 0.460 nan 4.420 nan 0.000 0.272 282 P C -0.993 176.445 177.300 0.230 0.000 1.223 282 P CA -0.273 62.889 63.100 0.103 0.000 0.784 282 P CB 0.942 32.694 31.700 0.087 0.000 0.923 283 A N 2.236 125.186 122.820 0.217 0.000 3.120 283 A HA 0.927 5.247 4.320 -0.000 0.000 0.213 283 A C -1.063 176.663 177.584 0.236 0.000 1.202 283 A CA -0.442 51.742 52.037 0.246 0.000 0.876 283 A CB 0.761 19.818 19.000 0.096 0.000 1.456 283 A HN 0.696 nan 8.150 nan 0.000 0.530 284 Y N -2.452 117.799 120.300 -0.082 0.000 2.713 284 Y HA 0.627 5.177 4.550 -0.000 0.000 0.335 284 Y C -1.442 174.397 175.900 -0.102 0.000 1.222 284 Y CA -1.240 56.811 58.100 -0.081 0.000 1.061 284 Y CB 0.829 39.226 38.460 -0.104 0.000 1.314 284 Y HN 0.477 nan 8.280 nan 0.000 0.453 285 D N 3.398 123.774 120.400 -0.040 0.000 2.347 285 D HA 0.317 4.957 4.640 -0.000 0.000 0.235 285 D C -1.759 174.486 176.300 -0.091 0.000 1.149 285 D CA -2.765 51.165 54.000 -0.116 0.000 0.850 285 D CB 1.603 42.397 40.800 -0.011 0.000 1.061 285 D HN 0.402 nan 8.370 nan 0.000 0.487 286 P HA -0.085 nan 4.420 nan 0.000 0.230 286 P C 0.627 177.976 177.300 0.080 0.000 1.158 286 P CA 0.472 63.450 63.100 -0.202 0.000 0.769 286 P CB 0.503 31.806 31.700 -0.660 0.000 0.807 287 N N 0.840 119.643 118.700 0.171 0.000 2.331 287 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 287 N C 1.028 176.605 175.510 0.112 0.000 1.019 287 N CA 0.745 53.935 53.050 0.233 0.000 0.881 287 N CB -0.015 38.596 38.487 0.206 0.000 0.972 287 N HN 0.425 nan 8.380 nan 0.000 0.435 288 R N 0.525 121.054 120.500 0.050 0.000 2.651 288 R HA 0.335 4.675 4.340 -0.000 0.000 0.282 288 R C -2.441 173.823 176.300 -0.061 0.000 1.565 288 R CA -1.178 54.924 56.100 0.003 0.000 1.661 288 R CB 0.899 31.208 30.300 0.015 0.000 1.189 288 R HN -0.079 nan 8.270 nan 0.000 0.621 289 P HA 0.045 nan 4.420 nan 0.000 0.240 289 P C 1.159 178.227 177.300 -0.386 0.000 1.190 289 P CA 0.697 63.508 63.100 -0.481 0.000 0.781 289 P CB 0.374 31.266 31.700 -1.346 0.000 0.931 290 G N 1.828 110.506 108.800 -0.204 0.000 2.471 290 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 290 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 290 G C 1.540 176.390 174.900 -0.084 0.000 1.125 290 G CA 0.080 45.113 45.100 -0.111 0.000 0.775 290 G HN 0.374 nan 8.290 nan 0.000 0.548 291 R N -0.073 120.379 120.500 -0.080 0.000 2.359 291 R HA 0.506 4.846 4.340 -0.000 0.000 0.231 291 R C 0.453 176.717 176.300 -0.060 0.000 0.913 291 R CA 0.282 56.353 56.100 -0.049 0.000 1.075 291 R CB 0.147 30.433 30.300 -0.023 0.000 1.087 291 R HN 0.110 nan 8.270 nan 0.000 0.515 292 A N 1.868 124.616 122.820 -0.120 0.000 2.260 292 A HA 0.269 4.589 4.320 -0.000 0.000 0.308 292 A C -0.788 176.713 177.584 -0.138 0.000 1.254 292 A CA -0.635 51.311 52.037 -0.152 0.000 0.874 292 A CB 0.511 19.304 19.000 -0.344 0.000 1.153 292 A HN 0.193 nan 8.150 nan 0.000 0.527 293 D N 1.415 121.771 120.400 -0.074 0.000 2.515 293 D HA -0.054 4.586 4.640 -0.000 0.000 0.230 293 D C 1.588 177.852 176.300 -0.061 0.000 1.181 293 D CA 1.044 55.016 54.000 -0.047 0.000 0.875 293 D CB 0.817 41.609 40.800 -0.013 0.000 1.213 293 D HN 0.573 nan 8.370 nan 0.000 0.478 294 S N 1.250 116.930 115.700 -0.033 0.000 2.383 294 S HA -0.193 4.277 4.470 -0.000 0.000 0.229 294 S C 1.439 176.037 174.600 -0.003 0.000 1.030 294 S CA 1.190 59.379 58.200 -0.019 0.000 1.002 294 S CB 0.001 63.196 63.200 -0.008 0.000 0.829 294 S HN 0.396 nan 8.310 nan 0.000 0.467 295 E N 0.952 121.154 120.200 0.004 0.000 2.106 295 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 295 E C 2.272 178.907 176.600 0.057 0.000 0.984 295 E CA 0.998 57.410 56.400 0.019 0.000 0.806 295 E CB -0.463 29.246 29.700 0.015 0.000 0.750 295 E HN 0.723 nan 8.360 nan 0.000 0.458 296 Q N 0.224 120.062 119.800 0.063 0.000 2.167 296 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 296 Q C 2.068 178.238 176.000 0.283 0.000 0.970 296 Q CA 0.845 56.740 55.803 0.153 0.000 0.855 296 Q CB -0.023 28.773 28.738 0.097 0.000 0.911 296 Q HN 0.109 nan 8.270 nan 0.000 0.438 297 R N 0.125 120.659 120.500 0.058 0.000 2.246 297 R HA 0.096 4.436 4.340 -0.000 0.000 0.199 297 R C 0.580 177.048 176.300 0.281 0.000 0.984 297 R CA -0.114 55.993 56.100 0.011 0.000 1.015 297 R CB 0.238 30.393 30.300 -0.241 0.000 0.930 297 R HN -0.003 nan 8.270 nan 0.000 0.475 298 R N 1.998 122.588 120.500 0.149 0.000 2.449 298 R HA -0.016 4.324 4.340 -0.000 0.000 0.296 298 R C -0.350 175.859 176.300 -0.153 0.000 1.047 298 R CA 0.029 56.146 56.100 0.028 0.000 1.018 298 R CB 0.289 30.577 30.300 -0.020 0.000 0.962 298 R HN -0.091 nan 8.270 nan 0.000 0.428 299 N N 3.710 122.344 118.700 -0.110 0.000 2.895 299 N HA 0.019 4.759 4.740 -0.000 0.000 0.277 299 N C 0.542 175.913 175.510 -0.232 0.000 1.185 299 N CA 0.112 53.014 53.050 -0.248 0.000 1.106 299 N CB 0.261 38.683 38.487 -0.109 0.000 1.422 299 N HN 0.526 nan 8.380 nan 0.000 0.521 300 R N 1.114 121.458 120.500 -0.260 0.000 2.117 300 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 300 R C 1.856 178.070 176.300 -0.143 0.000 1.143 300 R CA 1.788 57.788 56.100 -0.166 0.000 0.968 300 R CB -0.219 29.992 30.300 -0.148 0.000 0.863 300 R HN 0.493 nan 8.270 nan 0.000 0.444 301 A N 0.525 123.244 122.820 -0.170 0.000 1.948 301 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 301 A C 2.277 179.775 177.584 -0.144 0.000 1.177 301 A CA 2.040 53.990 52.037 -0.144 0.000 0.636 301 A CB -0.505 18.396 19.000 -0.164 0.000 0.815 301 A HN 0.318 nan 8.150 nan 0.000 0.449 302 V N -2.352 117.451 119.914 -0.186 0.000 3.263 302 V HA 0.014 4.134 4.120 -0.000 0.000 0.248 302 V C 2.101 178.140 176.094 -0.091 0.000 1.145 302 V CA 2.034 64.245 62.300 -0.149 0.000 1.107 302 V CB -0.533 31.154 31.823 -0.225 0.000 0.797 302 V HN 0.650 nan 8.190 nan 0.000 0.467 303 T N -2.392 112.107 114.554 -0.092 0.000 3.010 303 T HA 0.127 4.477 4.350 -0.000 0.000 0.252 303 T C 0.668 175.335 174.700 -0.054 0.000 1.047 303 T CA 0.615 62.678 62.100 -0.063 0.000 1.140 303 T CB -0.221 68.613 68.868 -0.057 0.000 0.885 303 T HN 0.495 nan 8.240 nan 0.000 0.464 307 E N 5.265 125.438 120.200 -0.046 0.000 2.265 307 E HA 0.202 4.552 4.350 -0.000 0.000 0.272 307 E C -1.670 174.827 176.600 -0.171 0.000 1.067 307 E CA -1.530 54.806 56.400 -0.107 0.000 0.900 307 E CB 0.960 30.646 29.700 -0.022 0.000 1.017 307 E HN 0.442 nan 8.360 nan 0.000 0.431 308 P HA -0.123 nan 4.420 nan 0.000 0.223 308 P C 0.922 178.094 177.300 -0.213 0.000 1.151 308 P CA 1.129 64.136 63.100 -0.155 0.000 0.787 308 P CB 0.238 31.877 31.700 -0.102 0.000 0.788 309 G N 0.520 109.036 108.800 -0.473 0.000 2.596 309 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.295 309 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.295 309 G C 1.268 176.075 174.900 -0.155 0.000 1.240 309 G CA 0.719 45.506 45.100 -0.521 0.000 0.985 309 G HN 0.211 nan 8.290 nan 0.000 0.555 310 S N 0.743 116.432 115.700 -0.018 0.000 2.419 310 S HA 0.011 4.481 4.470 -0.000 0.000 0.235 310 S C 2.724 177.355 174.600 0.052 0.000 1.019 310 S CA 2.013 60.242 58.200 0.048 0.000 0.982 310 S CB -0.574 62.650 63.200 0.041 0.000 0.789 310 S HN 1.640 nan 8.310 nan 0.000 0.490 311 A N 0.745 123.587 122.820 0.037 0.000 2.076 311 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 311 A C 1.972 179.754 177.584 0.330 0.000 1.160 311 A CA 1.028 53.161 52.037 0.161 0.000 0.653 311 A CB -0.444 18.631 19.000 0.124 0.000 0.801 311 A HN 0.465 nan 8.150 nan 0.000 0.455 312 I N -0.760 119.950 120.570 0.233 0.000 2.876 312 I HA -0.057 4.113 4.170 -0.000 0.000 0.264 312 I C 1.970 178.319 176.117 0.387 0.000 1.204 312 I CA 0.992 62.501 61.300 0.348 0.000 1.485 312 I CB -0.174 37.907 38.000 0.135 0.000 1.103 312 I HN 0.212 nan 8.210 nan 0.000 0.446 313 K N 0.854 121.394 120.400 0.233 0.000 2.059 313 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 313 K C -0.506 176.160 176.600 0.109 0.000 1.050 313 K CA 2.065 58.463 56.287 0.185 0.000 0.927 313 K CB -1.588 30.994 32.500 0.137 0.000 0.714 313 K HN 0.313 nan 8.250 nan 0.000 0.447 314 P HA -0.164 nan 4.420 nan 0.000 0.218 314 P C 0.788 177.932 177.300 -0.260 0.000 1.146 314 P CA 1.290 64.266 63.100 -0.207 0.000 0.813 314 P CB -0.029 31.448 31.700 -0.371 0.000 0.778 315 F N -1.427 118.581 119.950 0.097 0.000 2.206 315 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 315 F C 2.316 178.291 175.800 0.292 0.000 1.090 315 F CA 0.855 59.037 58.000 0.303 0.000 1.323 315 F CB -1.291 37.950 39.000 0.402 0.000 1.028 315 F HN -0.277 nan 8.300 nan 0.000 0.492 316 V N 0.429 120.564 119.914 0.369 0.000 2.358 316 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 316 V C 2.255 178.381 176.094 0.053 0.000 1.047 316 V CA 1.611 64.016 62.300 0.174 0.000 1.035 316 V CB -0.537 31.428 31.823 0.237 0.000 0.658 316 V HN 0.285 nan 8.190 nan 0.000 0.452 317 I N 0.579 121.177 120.570 0.046 0.000 2.179 317 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 317 I C 2.726 178.787 176.117 -0.092 0.000 1.088 317 I CA 1.544 62.839 61.300 -0.009 0.000 1.357 317 I CB -0.663 37.323 38.000 -0.023 0.000 1.051 317 I HN 0.291 nan 8.210 nan 0.000 0.409 318 A N 0.750 123.445 122.820 -0.207 0.000 1.883 318 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 318 A C 2.272 179.668 177.584 -0.314 0.000 1.186 318 A CA 2.144 53.902 52.037 -0.465 0.000 0.624 318 A CB -0.519 17.842 19.000 -1.065 0.000 0.822 318 A HN 0.236 nan 8.150 nan 0.000 0.444 319 K N 0.174 120.489 120.400 -0.142 0.000 2.032 319 K HA -0.058 4.262 4.320 -0.000 0.000 0.209 319 K C 2.056 178.676 176.600 0.035 0.000 1.048 319 K CA 1.822 57.999 56.287 -0.184 0.000 0.927 319 K CB -0.767 31.175 32.500 -0.929 0.000 0.712 319 K HN 0.359 nan 8.250 nan 0.000 0.441 320 A N 0.605 123.495 122.820 0.117 0.000 1.865 320 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 320 A C 2.016 179.659 177.584 0.098 0.000 1.191 320 A CA 1.606 53.787 52.037 0.241 0.000 0.623 320 A CB -0.727 18.375 19.000 0.171 0.000 0.826 320 A HN 0.270 nan 8.150 nan 0.000 0.444 321 L N 0.105 121.341 121.223 0.020 0.000 2.012 321 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 321 L C 2.171 179.049 176.870 0.014 0.000 1.073 321 L CA 2.491 57.325 54.840 -0.009 0.000 0.748 321 L CB -1.691 40.333 42.059 -0.059 0.000 0.891 321 L HN 0.539 nan 8.230 nan 0.000 0.431 322 D N -0.694 119.723 120.400 0.028 0.000 2.117 322 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 322 D C 2.005 178.367 176.300 0.103 0.000 0.987 322 D CA 1.277 55.330 54.000 0.088 0.000 0.829 322 D CB 0.215 41.146 40.800 0.218 0.000 0.961 322 D HN 0.275 nan 8.370 nan 0.000 0.460 323 A N -0.924 121.979 122.820 0.138 0.000 2.169 323 A HA 0.400 4.720 4.320 -0.000 0.000 0.212 323 A C 1.760 179.375 177.584 0.053 0.000 1.153 323 A CA 1.028 53.148 52.037 0.138 0.000 0.756 323 A CB -0.386 18.796 19.000 0.302 0.000 0.813 323 A HN 0.442 nan 8.150 nan 0.000 0.471 324 G N -0.437 108.383 108.800 0.033 0.000 2.149 324 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 324 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 324 G C 0.653 175.527 174.900 -0.043 0.000 1.018 324 G CA 0.544 45.641 45.100 -0.006 0.000 0.728 324 G HN 0.495 nan 8.290 nan 0.000 0.508 325 K N -0.874 119.487 120.400 -0.065 0.000 2.379 325 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 325 K C 1.024 177.575 176.600 -0.082 0.000 1.031 325 K CA 0.966 57.172 56.287 -0.136 0.000 1.037 325 K CB 0.677 32.988 32.500 -0.315 0.000 0.824 325 K HN 0.369 nan 8.250 nan 0.000 0.516 326 T N 0.852 115.383 114.554 -0.038 0.000 2.812 326 T HA 0.281 4.631 4.350 -0.000 0.000 0.294 326 T C -2.068 172.621 174.700 -0.019 0.000 1.159 326 T CA -0.781 61.303 62.100 -0.026 0.000 1.008 326 T CB 1.820 70.681 68.868 -0.012 0.000 1.289 326 T HN 0.214 nan 8.240 nan 0.000 0.514 327 D N 0.430 120.820 120.400 -0.018 0.000 2.664 327 D HA 0.346 4.986 4.640 -0.000 0.000 0.292 327 D C 0.501 176.792 176.300 -0.017 0.000 1.214 327 D CA -0.721 53.269 54.000 -0.017 0.000 0.932 327 D CB -0.006 40.785 40.800 -0.016 0.000 1.420 327 D HN 0.284 nan 8.370 nan 0.000 0.471 328 L N -0.060 121.153 121.223 -0.016 0.000 2.275 328 L HA 0.075 4.415 4.340 -0.000 0.000 0.215 328 L C 0.753 177.615 176.870 -0.014 0.000 1.119 328 L CA 1.455 56.286 54.840 -0.016 0.000 0.790 328 L CB -1.652 40.398 42.059 -0.015 0.000 0.919 328 L HN 0.623 nan 8.230 nan 0.000 0.443 329 N N -1.901 116.792 118.700 -0.012 0.000 2.282 329 N HA 0.049 4.789 4.740 -0.000 0.000 0.240 329 N C 0.230 175.734 175.510 -0.011 0.000 1.182 329 N CA -0.216 52.828 53.050 -0.011 0.000 0.874 329 N CB -0.152 38.330 38.487 -0.009 0.000 1.126 329 N HN 0.207 nan 8.380 nan 0.000 0.516 330 E N 1.445 121.637 120.200 -0.012 0.000 2.344 330 E HA 0.128 4.478 4.350 -0.000 0.000 0.270 330 E C -0.522 176.073 176.600 -0.009 0.000 1.021 330 E CA -0.347 56.045 56.400 -0.012 0.000 0.887 330 E CB 0.722 30.413 29.700 -0.015 0.000 0.997 330 E HN 0.202 nan 8.360 nan 0.000 0.429 331 R N 4.458 124.954 120.500 -0.007 0.000 2.255 331 R HA 0.349 4.689 4.340 -0.000 0.000 0.326 331 R C -0.459 175.841 176.300 -0.001 0.000 0.986 331 R CA -0.673 55.425 56.100 -0.003 0.000 0.847 331 R CB 0.923 31.224 30.300 0.000 0.000 1.111 331 R HN 0.458 nan 8.270 nan 0.000 0.452 332 L N 2.507 123.733 121.223 0.004 0.000 2.325 332 L HA 0.234 4.574 4.340 -0.000 0.000 0.279 332 L C 0.523 177.402 176.870 0.016 0.000 1.054 332 L CA -0.776 54.067 54.840 0.005 0.000 0.804 332 L CB 1.142 43.208 42.059 0.011 0.000 1.200 332 L HN 0.546 nan 8.230 nan 0.000 0.436 333 N N 1.811 120.515 118.700 0.007 0.000 2.427 333 N HA -0.028 4.712 4.740 -0.000 0.000 0.269 333 N C 0.383 175.915 175.510 0.037 0.000 1.235 333 N CA 0.158 53.219 53.050 0.018 0.000 0.934 333 N CB 0.782 39.267 38.487 -0.002 0.000 1.121 333 N HN 0.689 nan 8.380 nan 0.000 0.480 334 T N 0.059 114.658 114.554 0.074 0.000 3.266 334 T HA 0.168 4.518 4.350 -0.000 0.000 0.278 334 T C 0.372 175.155 174.700 0.140 0.000 1.010 334 T CA -0.594 61.577 62.100 0.119 0.000 0.909 334 T CB 0.118 69.070 68.868 0.140 0.000 1.122 334 T HN 0.311 nan 8.240 nan 0.000 0.536 335 Q N 3.147 123.014 119.800 0.112 0.000 2.364 335 Q HA 0.228 4.568 4.340 -0.000 0.000 0.267 335 Q C -2.329 173.767 176.000 0.160 0.000 0.999 335 Q CA -1.623 54.243 55.803 0.104 0.000 0.886 335 Q CB 0.474 29.259 28.738 0.078 0.000 1.243 335 Q HN 0.312 nan 8.270 nan 0.000 0.415 336 P HA -0.032 nan 4.420 nan 0.000 0.266 336 P C -1.064 176.340 177.300 0.174 0.000 1.195 336 P CA 0.516 63.676 63.100 0.100 0.000 0.768 336 P CB 0.125 31.829 31.700 0.006 0.000 0.838 337 Y N -0.350 119.964 120.300 0.024 0.000 2.805 337 Y HA 0.780 5.330 4.550 -0.000 0.000 0.323 337 Y C -0.737 175.184 175.900 0.036 0.000 1.279 337 Y CA -1.572 56.547 58.100 0.031 0.000 1.103 337 Y CB 1.256 39.740 38.460 0.041 0.000 1.324 337 Y HN 0.125 nan 8.280 nan 0.000 0.498 338 K N 1.092 121.565 120.400 0.121 0.000 2.378 338 K HA 0.601 4.921 4.320 -0.000 0.000 0.252 338 K C -1.689 174.992 176.600 0.135 0.000 0.931 338 K CA -0.582 55.715 56.287 0.016 0.000 0.794 338 K CB 2.027 34.551 32.500 0.041 0.000 1.181 338 K HN 0.695 nan 8.250 nan 0.000 0.425 339 I N 3.838 124.444 120.570 0.059 0.000 2.307 339 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 339 I C 0.970 177.131 176.117 0.074 0.000 1.054 339 I CA 0.165 61.538 61.300 0.121 0.000 1.218 339 I CB 0.805 38.886 38.000 0.135 0.000 1.398 339 I HN 0.977 nan 8.210 nan 0.000 0.475 340 G N 8.327 117.173 108.800 0.077 0.000 2.596 340 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.304 340 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.304 340 G C -1.408 173.515 174.900 0.038 0.000 1.189 340 G CA 0.278 45.410 45.100 0.054 0.000 0.986 340 G HN 0.529 nan 8.290 nan 0.000 0.548 341 P HA 0.286 nan 4.420 nan 0.000 0.255 341 P C 0.281 177.582 177.300 0.001 0.000 1.248 341 P CA 0.711 63.819 63.100 0.013 0.000 0.807 341 P CB 0.400 32.107 31.700 0.011 0.000 1.150 342 S N 3.116 118.816 115.700 -0.000 0.000 2.422 342 S HA 0.363 4.833 4.470 -0.000 0.000 0.298 342 S C -2.400 172.166 174.600 -0.057 0.000 1.118 342 S CA -1.158 57.030 58.200 -0.019 0.000 1.083 342 S CB 0.750 63.946 63.200 -0.007 0.000 0.971 342 S HN 0.130 nan 8.310 nan 0.000 0.478 343 P HA 0.164 nan 4.420 nan 0.000 0.271 343 P C -0.942 176.248 177.300 -0.183 0.000 1.216 343 P CA -0.285 62.738 63.100 -0.129 0.000 0.771 343 P CB 0.656 32.302 31.700 -0.090 0.000 0.864 344 V N 5.521 125.215 119.914 -0.366 0.000 2.357 344 V HA 0.441 4.561 4.120 -0.000 0.000 0.284 344 V C 0.623 176.545 176.094 -0.286 0.000 1.018 344 V CA -0.365 61.717 62.300 -0.365 0.000 0.841 344 V CB 0.754 32.194 31.823 -0.638 0.000 0.991 344 V HN 0.660 nan 8.190 nan 0.000 0.437 345 R N 2.189 122.568 120.500 -0.202 0.000 2.740 345 R HA 0.746 5.086 4.340 -0.000 0.000 0.273 345 R C -1.438 174.759 176.300 -0.172 0.000 0.998 345 R CA -0.986 55.026 56.100 -0.146 0.000 0.900 345 R CB 1.817 32.043 30.300 -0.124 0.000 1.223 345 R HN 0.381 nan 8.270 nan 0.000 0.466 346 D N 0.313 120.643 120.400 -0.116 0.000 2.478 346 D HA 0.193 4.833 4.640 -0.000 0.000 0.269 346 D C 0.673 176.858 176.300 -0.193 0.000 1.232 346 D CA -0.517 53.414 54.000 -0.115 0.000 1.059 346 D CB 0.991 41.806 40.800 0.026 0.000 1.104 346 D HN 0.562 nan 8.370 nan 0.000 0.566 347 T N -0.524 113.881 114.554 -0.249 0.000 2.812 347 T HA -0.042 4.308 4.350 -0.000 0.000 0.264 347 T C 0.457 174.747 174.700 -0.683 0.000 1.042 347 T CA 0.981 62.802 62.100 -0.465 0.000 1.140 347 T CB -0.098 68.436 68.868 -0.557 0.000 0.870 347 T HN 0.273 nan 8.240 nan 0.000 0.445 348 H N -0.141 118.762 119.070 -0.278 0.000 2.622 348 H HA 0.456 5.012 4.556 -0.000 0.000 0.363 348 H C -0.688 174.237 175.328 -0.671 0.000 1.151 348 H CA -0.978 54.792 56.048 -0.463 0.000 1.184 348 H CB 1.308 30.741 29.762 -0.548 0.000 1.643 348 H HN -0.106 nan 8.280 nan 0.000 0.531 349 V N 3.473 123.183 119.914 -0.340 0.000 2.403 349 V HA -0.003 4.117 4.120 -0.000 0.000 0.265 349 V C -0.434 175.458 176.094 -0.338 0.000 1.034 349 V CA 0.026 62.171 62.300 -0.259 0.000 1.036 349 V CB -1.528 30.227 31.823 -0.113 0.000 1.032 349 V HN 0.520 nan 8.190 nan 0.000 0.478 350 Y N 6.608 126.937 120.300 0.048 0.000 2.385 350 Y HA 0.323 4.873 4.550 -0.000 0.000 0.341 350 Y C -1.504 174.416 175.900 0.032 0.000 0.965 350 Y CA -2.364 55.759 58.100 0.038 0.000 1.180 350 Y CB 1.257 39.740 38.460 0.038 0.000 1.139 350 Y HN 0.464 nan 8.280 nan 0.000 0.502 351 P HA -0.128 nan 4.420 nan 0.000 0.215 351 P C -0.185 177.170 177.300 0.091 0.000 1.153 351 P CA 1.309 64.465 63.100 0.092 0.000 0.853 351 P CB 0.358 32.096 31.700 0.063 0.000 0.788 352 S N -1.915 113.842 115.700 0.095 0.000 2.541 352 S HA 0.705 5.175 4.470 -0.000 0.000 0.271 352 S C -1.247 173.384 174.600 0.052 0.000 1.133 352 S CA -0.874 57.365 58.200 0.065 0.000 0.876 352 S CB 1.232 64.455 63.200 0.038 0.000 1.105 352 S HN -0.117 nan 8.310 nan 0.000 0.470 353 L N 1.956 123.195 121.223 0.025 0.000 2.472 353 L HA 0.510 4.850 4.340 -0.000 0.000 0.260 353 L C -1.052 175.811 176.870 -0.012 0.000 0.963 353 L CA -0.966 53.866 54.840 -0.013 0.000 0.829 353 L CB 2.252 44.282 42.059 -0.049 0.000 1.348 353 L HN 0.888 nan 8.230 nan 0.000 0.408 354 D N 0.909 121.296 120.400 -0.022 0.000 2.433 354 D HA 0.176 4.816 4.640 -0.000 0.000 0.255 354 D C 1.063 177.350 176.300 -0.022 0.000 1.226 354 D CA -0.638 53.351 54.000 -0.018 0.000 1.015 354 D CB 0.679 41.468 40.800 -0.018 0.000 1.091 354 D HN 0.143 nan 8.370 nan 0.000 0.527 355 V N -0.382 119.522 119.914 -0.017 0.000 2.380 355 V HA -0.281 3.839 4.120 -0.000 0.000 0.251 355 V C 2.664 178.743 176.094 -0.026 0.000 1.063 355 V CA 2.420 64.709 62.300 -0.018 0.000 1.055 355 V CB -0.909 30.903 31.823 -0.019 0.000 0.657 355 V HN 0.598 nan 8.190 nan 0.000 0.455 356 R N 0.314 120.797 120.500 -0.030 0.000 2.066 356 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 356 R C 2.411 178.680 176.300 -0.052 0.000 1.131 356 R CA 1.740 57.820 56.100 -0.034 0.000 0.955 356 R CB -0.788 29.496 30.300 -0.027 0.000 0.851 356 R HN 0.522 nan 8.270 nan 0.000 0.432 357 G N 1.221 109.981 108.800 -0.067 0.000 2.422 357 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 357 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 357 G C 0.937 175.755 174.900 -0.137 0.000 1.146 357 G CA 0.604 45.633 45.100 -0.117 0.000 0.769 357 G HN 0.211 nan 8.290 nan 0.000 0.547 361 K N 0.723 121.050 120.400 -0.121 0.000 2.361 361 K HA 0.180 4.500 4.320 -0.000 0.000 0.196 361 K C 0.373 176.957 176.600 -0.028 0.000 1.039 361 K CA 0.867 57.073 56.287 -0.135 0.000 1.001 361 K CB 0.781 32.998 32.500 -0.473 0.000 0.795 361 K HN 0.225 nan 8.250 nan 0.000 0.495 362 S N 1.380 117.066 115.700 -0.023 0.000 3.884 362 S HA -0.144 4.326 4.470 -0.000 0.000 0.374 362 S C -0.157 174.466 174.600 0.037 0.000 0.971 362 S CA 0.494 58.707 58.200 0.022 0.000 1.152 362 S CB -1.422 61.806 63.200 0.047 0.000 0.877 362 S HN 0.447 nan 8.310 nan 0.000 0.491 363 S N 1.095 116.812 115.700 0.028 0.000 2.455 363 S HA 0.331 4.801 4.470 -0.000 0.000 0.278 363 S C 1.376 176.002 174.600 0.043 0.000 1.216 363 S CA -0.415 57.818 58.200 0.056 0.000 1.055 363 S CB 0.362 63.599 63.200 0.063 0.000 0.939 363 S HN 0.577 nan 8.310 nan 0.000 0.494 364 N N 4.370 123.030 118.700 -0.066 0.000 2.142 364 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 364 N C 1.816 177.341 175.510 0.025 0.000 1.023 364 N CA 1.109 54.024 53.050 -0.225 0.000 0.852 364 N CB -0.713 37.239 38.487 -0.892 0.000 0.998 364 N HN 0.475 nan 8.380 nan 0.000 0.424 365 V N 0.958 120.909 119.914 0.061 0.000 2.255 365 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 365 V C 2.448 178.690 176.094 0.246 0.000 1.051 365 V CA 2.209 64.651 62.300 0.237 0.000 1.018 365 V CB -1.319 30.645 31.823 0.235 0.000 0.641 365 V HN 0.375 nan 8.190 nan 0.000 0.445 366 G N -0.819 108.079 108.800 0.164 0.000 2.408 366 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 366 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 366 G C 1.676 176.664 174.900 0.146 0.000 1.150 366 G CA 1.432 46.608 45.100 0.127 0.000 0.776 366 G HN 0.491 nan 8.290 nan 0.000 0.542 367 T N 1.570 116.231 114.554 0.178 0.000 2.737 367 T HA -0.154 4.196 4.350 -0.000 0.000 0.265 367 T C 2.913 177.776 174.700 0.271 0.000 1.038 367 T CA 1.924 64.154 62.100 0.217 0.000 1.144 367 T CB -0.420 68.600 68.868 0.252 0.000 0.866 367 T HN 0.521 nan 8.240 nan 0.000 0.434 368 S N 1.828 117.739 115.700 0.352 0.000 2.382 368 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 368 S C 1.946 176.720 174.600 0.291 0.000 1.027 368 S CA 0.806 59.229 58.200 0.372 0.000 0.991 368 S CB -0.359 63.144 63.200 0.504 0.000 0.823 368 S HN 0.427 nan 8.310 nan 0.000 0.469 369 K N 0.966 121.504 120.400 0.230 0.000 2.097 369 K HA 0.094 4.414 4.320 -0.000 0.000 0.206 369 K C 2.111 178.771 176.600 0.100 0.000 1.049 369 K CA 1.334 57.682 56.287 0.102 0.000 0.933 369 K CB -0.443 32.066 32.500 0.015 0.000 0.717 369 K HN 0.398 nan 8.250 nan 0.000 0.442 370 L N 0.359 121.661 121.223 0.131 0.000 2.072 370 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 370 L C 2.687 179.699 176.870 0.236 0.000 1.079 370 L CA 1.027 55.949 54.840 0.137 0.000 0.752 370 L CB -0.564 41.575 42.059 0.133 0.000 0.906 370 L HN 0.205 nan 8.230 nan 0.000 0.436 371 S N 0.413 116.271 115.700 0.263 0.000 2.383 371 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 371 S C 2.056 176.853 174.600 0.328 0.000 1.030 371 S CA 1.292 59.685 58.200 0.322 0.000 1.002 371 S CB -0.186 63.172 63.200 0.264 0.000 0.829 371 S HN 0.410 nan 8.310 nan 0.000 0.467 372 A N 1.652 124.606 122.820 0.224 0.000 2.172 372 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 372 A C 2.038 179.674 177.584 0.086 0.000 1.154 372 A CA 0.725 52.862 52.037 0.167 0.000 0.701 372 A CB -0.426 18.652 19.000 0.129 0.000 0.789 372 A HN 0.664 nan 8.150 nan 0.000 0.465 373 R N -1.311 119.201 120.500 0.019 0.000 2.313 373 R HA 0.175 4.515 4.340 -0.000 0.000 0.199 373 R C -0.810 175.269 176.300 -0.369 0.000 0.958 373 R CA 0.153 56.139 56.100 -0.189 0.000 1.047 373 R CB -0.263 29.863 30.300 -0.289 0.000 0.955 373 R HN 0.497 nan 8.270 nan 0.000 0.481 374 F N 0.151 120.111 119.950 0.016 0.000 2.492 374 F HA 0.482 5.009 4.527 -0.000 0.000 0.327 374 F C 1.289 177.110 175.800 0.034 0.000 1.079 374 F CA -1.037 56.964 58.000 0.002 0.000 0.967 374 F CB 1.182 40.171 39.000 -0.019 0.000 1.169 374 F HN -0.114 nan 8.300 nan 0.000 0.472 375 G N 0.347 109.259 108.800 0.186 0.000 2.606 375 G HA2 0.384 4.344 3.960 -0.000 0.000 0.252 375 G HA3 0.384 4.344 3.960 -0.000 0.000 0.252 375 G C 0.781 175.749 174.900 0.114 0.000 1.206 375 G CA -0.069 45.098 45.100 0.111 0.000 0.861 375 G HN 0.928 nan 8.290 nan 0.000 0.561 376 A N -0.013 122.876 122.820 0.116 0.000 1.892 376 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 376 A C 2.081 179.455 177.584 -0.350 0.000 1.188 376 A CA 2.184 54.261 52.037 0.067 0.000 0.631 376 A CB -0.586 18.508 19.000 0.156 0.000 0.822 376 A HN 0.794 nan 8.150 nan 0.000 0.447 377 E N 0.128 119.927 120.200 -0.668 0.000 2.110 377 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 377 E C 1.218 177.479 176.600 -0.565 0.000 0.988 377 E CA 0.794 56.420 56.400 -1.290 0.000 0.804 377 E CB -0.060 28.494 29.700 -1.908 0.000 0.745 377 E HN 0.771 nan 8.360 nan 0.000 0.458 381 D N 1.350 121.797 120.400 0.078 0.000 2.133 381 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 381 D C 1.842 178.143 176.300 0.002 0.000 0.997 381 D CA 2.141 56.154 54.000 0.021 0.000 0.840 381 D CB -0.539 40.260 40.800 -0.003 0.000 0.947 381 D HN 0.401 nan 8.370 nan 0.000 0.452 382 F N 0.653 120.486 119.950 -0.195 0.000 2.075 382 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 382 F C 2.055 177.738 175.800 -0.196 0.000 1.113 382 F CA 1.273 59.118 58.000 -0.258 0.000 1.218 382 F CB -0.631 38.120 39.000 -0.415 0.000 0.984 382 F HN -0.087 nan 8.300 nan 0.000 0.472 383 Y N -0.163 119.982 120.300 -0.257 0.000 2.165 383 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 383 Y C 2.743 178.421 175.900 -0.370 0.000 1.155 383 Y CA 1.867 59.749 58.100 -0.363 0.000 1.164 383 Y CB -1.615 36.781 38.460 -0.107 0.000 0.978 383 Y HN 0.372 nan 8.280 nan 0.000 0.513 384 H N -0.362 118.557 119.070 -0.252 0.000 2.357 384 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 384 H C 1.957 177.152 175.328 -0.221 0.000 1.082 384 H CA 1.934 57.819 56.048 -0.271 0.000 1.342 384 H CB 0.102 29.652 29.762 -0.353 0.000 1.389 384 H HN 0.122 nan 8.280 nan 0.000 0.511 385 E N 0.077 120.137 120.200 -0.233 0.000 2.274 385 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 385 E C 1.795 178.183 176.600 -0.354 0.000 0.996 385 E CA 0.392 56.637 56.400 -0.258 0.000 0.840 385 E CB -0.114 29.500 29.700 -0.144 0.000 0.772 385 E HN 0.555 nan 8.360 nan 0.000 0.491 386 L N -1.307 119.635 121.223 -0.468 0.000 2.610 386 L HA 0.107 4.447 4.340 -0.000 0.000 0.232 386 L C 1.352 178.009 176.870 -0.355 0.000 1.149 386 L CA 0.573 55.130 54.840 -0.473 0.000 0.872 386 L CB -0.115 41.539 42.059 -0.675 0.000 0.992 386 L HN 0.378 nan 8.230 nan 0.000 0.447 387 G N 0.379 108.971 108.800 -0.348 0.000 2.157 387 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 387 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 387 G C 0.277 175.031 174.900 -0.242 0.000 0.982 387 G CA -0.328 44.599 45.100 -0.289 0.000 0.650 387 G HN 0.270 nan 8.290 nan 0.000 0.527 388 I N 0.831 121.255 120.570 -0.244 0.000 2.533 388 I HA 0.395 4.565 4.170 -0.000 0.000 0.284 388 I C 1.725 177.775 176.117 -0.110 0.000 1.109 388 I CA 1.454 62.648 61.300 -0.176 0.000 1.412 388 I CB 0.774 38.656 38.000 -0.196 0.000 1.396 388 I HN 0.856 nan 8.210 nan 0.000 0.543 389 G N 4.593 113.354 108.800 -0.065 0.000 2.195 389 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.246 389 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.246 389 G C 0.065 174.982 174.900 0.028 0.000 0.984 389 G CA 0.076 45.181 45.100 0.008 0.000 0.633 389 G HN 0.728 nan 8.290 nan 0.000 0.525 390 V N -2.661 117.237 119.914 -0.025 0.000 3.046 390 V HA 0.862 4.982 4.120 -0.000 0.000 0.316 390 V C 0.814 176.873 176.094 -0.058 0.000 1.104 390 V CA -1.587 60.706 62.300 -0.012 0.000 1.006 390 V CB 1.516 33.334 31.823 -0.008 0.000 1.058 390 V HN 0.337 nan 8.190 nan 0.000 0.440 394 S N -0.379 115.432 115.700 0.184 0.000 2.442 394 S HA 0.013 4.483 4.470 -0.000 0.000 0.236 394 S C 1.941 176.676 174.600 0.226 0.000 1.007 394 S CA 1.292 59.620 58.200 0.213 0.000 0.965 394 S CB 0.248 63.658 63.200 0.350 0.000 0.773 394 S HN 0.758 nan 8.310 nan 0.000 0.504 395 G N -0.131 108.783 108.800 0.190 0.000 2.201 395 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.212 395 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.212 395 G C -0.041 174.802 174.900 -0.096 0.000 0.994 395 G CA -0.232 44.955 45.100 0.145 0.000 0.644 395 G HN 0.494 nan 8.290 nan 0.000 0.508 396 F N 3.238 123.209 119.950 0.034 0.000 2.429 396 F HA 0.491 5.018 4.527 0.000 0.000 0.348 396 F C -0.911 174.872 175.800 -0.028 0.000 1.109 396 F CA -1.573 56.398 58.000 -0.048 0.000 1.232 396 F CB 0.998 39.987 39.000 -0.019 0.000 1.157 396 F HN -0.076 nan 8.300 nan 0.000 0.564 397 P HA 0.229 nan 4.420 nan 0.000 0.279 397 P C 0.305 177.645 177.300 0.065 0.000 1.252 397 P CA -0.127 63.022 63.100 0.081 0.000 0.811 397 P CB 1.294 33.017 31.700 0.038 0.000 1.035 398 G N 0.193 109.010 108.800 0.029 0.000 2.143 398 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 398 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 398 G C 0.076 174.973 174.900 -0.005 0.000 0.991 398 G CA -0.153 44.951 45.100 0.007 0.000 0.689 398 G HN 0.638 nan 8.290 nan 0.000 0.522 399 E N 0.979 121.180 120.200 0.001 0.000 2.558 399 E HA 0.234 4.584 4.350 -0.000 0.000 0.255 399 E C 0.875 177.450 176.600 -0.042 0.000 0.968 399 E CA 0.771 57.158 56.400 -0.022 0.000 0.939 399 E CB 0.478 30.154 29.700 -0.039 0.000 0.921 399 E HN 0.213 nan 8.360 nan 0.000 0.477 400 T N 1.737 116.265 114.554 -0.043 0.000 2.918 400 T HA 0.231 4.581 4.350 -0.000 0.000 0.302 400 T C 0.926 175.595 174.700 -0.052 0.000 1.045 400 T CA 0.112 62.187 62.100 -0.042 0.000 1.114 400 T CB 1.009 69.853 68.868 -0.039 0.000 0.965 400 T HN 0.515 nan 8.240 nan 0.000 0.540 401 A N 3.188 125.983 122.820 -0.042 0.000 2.178 401 A HA 0.544 4.864 4.320 -0.000 0.000 0.211 401 A C 1.500 179.064 177.584 -0.034 0.000 1.157 401 A CA 0.861 52.874 52.037 -0.039 0.000 0.780 401 A CB -1.251 17.739 19.000 -0.016 0.000 0.828 401 A HN 1.755 nan 8.150 nan 0.000 0.476 402 G N -1.165 107.615 108.800 -0.034 0.000 2.569 402 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.259 402 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.259 402 G C -0.435 174.455 174.900 -0.015 0.000 1.263 402 G CA 0.159 45.237 45.100 -0.036 0.000 0.928 402 G HN 1.581 nan 8.290 nan 0.000 0.572 403 L N -0.978 120.234 121.223 -0.018 0.000 2.580 403 L HA 0.765 5.105 4.340 -0.000 0.000 0.266 403 L C -0.978 175.904 176.870 0.021 0.000 0.955 403 L CA -0.550 54.297 54.840 0.013 0.000 0.886 403 L CB 1.600 43.660 42.059 0.002 0.000 1.263 403 L HN 0.855 nan 8.230 nan 0.000 0.406 404 L N 5.683 126.965 121.223 0.099 0.000 2.388 404 L HA 0.555 4.895 4.340 -0.000 0.000 0.267 404 L C -0.237 176.860 176.870 0.378 0.000 0.995 404 L CA -0.623 54.338 54.840 0.202 0.000 0.864 404 L CB 1.305 43.461 42.059 0.161 0.000 1.216 404 L HN 0.750 nan 8.230 nan 0.000 0.430 405 R N 2.315 123.053 120.500 0.397 0.000 2.623 405 R HA 0.010 4.350 4.340 -0.000 0.000 0.271 405 R C 0.394 177.067 176.300 0.622 0.000 1.043 405 R CA -0.233 56.127 56.100 0.433 0.000 1.083 405 R CB 0.297 30.813 30.300 0.359 0.000 0.974 405 R HN 0.498 nan 8.270 nan 0.000 0.436 406 N N 3.696 122.544 118.700 0.247 0.000 2.359 406 N HA -0.137 4.603 4.740 -0.000 0.000 0.261 406 N C 0.999 176.264 175.510 -0.409 0.000 1.267 406 N CA 0.132 53.079 53.050 -0.172 0.000 0.864 406 N CB 0.466 38.798 38.487 -0.259 0.000 1.063 406 N HN 0.688 nan 8.380 nan 0.000 0.474 407 W N 5.097 125.786 121.300 -1.019 0.000 2.387 407 W HA -0.122 4.538 4.660 -0.000 0.000 0.272 407 W C 0.802 176.852 176.519 -0.780 0.000 1.224 407 W CA 0.081 56.512 57.345 -1.523 0.000 1.210 407 W CB -0.601 28.015 29.460 -1.406 0.000 1.125 407 W HN 0.530 nan 8.180 nan 0.000 0.572 408 R N 0.666 120.414 120.500 -1.254 0.000 2.285 408 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 408 R C 2.154 178.236 176.300 -0.363 0.000 1.068 408 R CA 0.839 56.373 56.100 -0.943 0.000 1.004 408 R CB -0.228 29.427 30.300 -1.074 0.000 0.873 408 R HN 0.184 nan 8.270 nan 0.000 0.467 409 R N -0.997 119.388 120.500 -0.193 0.000 2.365 409 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 409 R C -0.454 175.992 176.300 0.244 0.000 0.899 409 R CA -0.329 55.788 56.100 0.028 0.000 1.059 409 R CB 0.442 30.773 30.300 0.051 0.000 1.086 409 R HN 0.009 nan 8.270 nan 0.000 0.522 410 W N 2.394 123.719 121.300 0.041 0.000 2.210 410 W HA 0.161 4.821 4.660 -0.000 0.000 0.330 410 W C 0.604 177.173 176.519 0.083 0.000 1.334 410 W CA -0.513 56.888 57.345 0.093 0.000 1.227 410 W CB 0.096 29.657 29.460 0.169 0.000 1.178 410 W HN -0.149 nan 8.180 nan 0.000 0.560 411 R N 3.987 124.651 120.500 0.273 0.000 2.500 411 R HA 0.169 4.509 4.340 -0.000 0.000 0.277 411 R C -1.315 175.106 176.300 0.202 0.000 1.026 411 R CA -1.552 54.662 56.100 0.191 0.000 1.058 411 R CB 0.202 30.570 30.300 0.113 0.000 1.078 411 R HN 0.105 nan 8.270 nan 0.000 0.509 412 P HA -0.250 nan 4.420 nan 0.000 0.219 412 P C 1.177 178.561 177.300 0.141 0.000 1.153 412 P CA 1.256 64.466 63.100 0.182 0.000 0.865 412 P CB 0.108 31.905 31.700 0.161 0.000 0.788 413 I N -0.396 120.233 120.570 0.098 0.000 2.353 413 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 413 I C 1.936 178.046 176.117 -0.012 0.000 1.119 413 I CA 1.532 62.866 61.300 0.056 0.000 1.417 413 I CB -0.740 37.284 38.000 0.040 0.000 1.078 413 I HN -0.094 nan 8.210 nan 0.000 0.421 414 E N -0.254 119.925 120.200 -0.035 0.000 2.077 414 E HA -0.299 4.051 4.350 -0.000 0.000 0.193 414 E C 2.113 178.547 176.600 -0.278 0.000 0.989 414 E CA 1.308 57.614 56.400 -0.157 0.000 0.800 414 E CB -0.258 29.349 29.700 -0.155 0.000 0.746 414 E HN 0.605 nan 8.360 nan 0.000 0.452 415 Q N 0.561 120.264 119.800 -0.162 0.000 2.135 415 Q HA -0.227 4.112 4.340 -0.000 0.000 0.204 415 Q C 2.071 178.040 176.000 -0.052 0.000 0.981 415 Q CA 1.566 57.298 55.803 -0.120 0.000 0.856 415 Q CB -0.114 28.766 28.738 0.237 0.000 0.902 415 Q HN 0.264 nan 8.270 nan 0.000 0.425 416 A N 0.644 123.462 122.820 -0.004 0.000 1.845 416 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 416 A C 1.663 179.059 177.584 -0.315 0.000 1.195 416 A CA 1.585 53.641 52.037 0.032 0.000 0.616 416 A CB -1.531 17.564 19.000 0.157 0.000 0.832 416 A HN 0.672 nan 8.150 nan 0.000 0.443 420 F N 1.935 121.948 119.950 0.106 0.000 2.750 420 F HA 0.811 5.338 4.527 -0.000 0.000 0.297 420 F C 1.322 177.071 175.800 -0.085 0.000 1.138 420 F CA -0.217 57.830 58.000 0.078 0.000 1.346 420 F CB 0.372 39.461 39.000 0.147 0.000 0.965 420 F HN 0.521 nan 8.300 nan 0.000 0.514 421 G N 0.156 108.819 108.800 -0.227 0.000 2.149 421 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.235 421 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.235 421 G C -0.629 173.831 174.900 -0.733 0.000 1.018 421 G CA -0.056 44.782 45.100 -0.437 0.000 0.728 421 G HN 0.527 nan 8.290 nan 0.000 0.508 422 Y N -1.205 118.972 120.300 -0.205 0.000 2.462 422 Y HA 0.529 5.079 4.550 -0.000 0.000 0.346 422 Y C 1.273 177.028 175.900 -0.241 0.000 0.976 422 Y CA -0.093 57.902 58.100 -0.176 0.000 1.044 422 Y CB 2.251 40.644 38.460 -0.113 0.000 1.230 422 Y HN 0.961 nan 8.280 nan 0.000 0.455 423 G N 1.396 110.177 108.800 -0.031 0.000 2.175 423 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 423 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 423 G C -0.495 174.312 174.900 -0.155 0.000 0.982 423 G CA 0.124 45.160 45.100 -0.107 0.000 0.641 423 G HN 0.801 nan 8.290 nan 0.000 0.527 424 L N -3.199 117.912 121.223 -0.186 0.000 2.376 424 L HA 0.982 5.322 4.340 -0.000 0.000 0.258 424 L C -0.770 176.002 176.870 -0.163 0.000 1.013 424 L CA -1.245 53.480 54.840 -0.192 0.000 0.822 424 L CB 1.906 43.770 42.059 -0.325 0.000 1.388 424 L HN 0.090 nan 8.230 nan 0.000 0.413 425 Q N 2.878 122.601 119.800 -0.129 0.000 2.416 425 Q HA 0.800 5.140 4.340 -0.000 0.000 0.281 425 Q C -1.462 174.479 176.000 -0.099 0.000 1.067 425 Q CA -0.845 54.898 55.803 -0.101 0.000 0.809 425 Q CB 3.512 32.214 28.738 -0.060 0.000 1.418 425 Q HN 0.800 nan 8.270 nan 0.000 0.411 426 L N -2.121 119.049 121.223 -0.089 0.000 2.775 426 L HA 0.735 5.075 4.340 -0.000 0.000 0.263 426 L C -0.682 176.152 176.870 -0.061 0.000 1.017 426 L CA -0.963 53.828 54.840 -0.081 0.000 0.891 426 L CB 1.893 43.889 42.059 -0.106 0.000 1.482 426 L HN 0.731 nan 8.230 nan 0.000 0.410 427 S N 0.500 116.168 115.700 -0.054 0.000 2.632 427 S HA 0.321 4.791 4.470 -0.000 0.000 0.267 427 S C 0.796 175.376 174.600 -0.034 0.000 1.276 427 S CA -0.492 57.680 58.200 -0.047 0.000 0.998 427 S CB 1.550 64.719 63.200 -0.051 0.000 0.953 427 S HN 0.774 nan 8.310 nan 0.000 0.547 428 L N 0.691 121.894 121.223 -0.033 0.000 2.079 428 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 428 L C 2.141 179.012 176.870 0.003 0.000 1.081 428 L CA 1.547 56.378 54.840 -0.015 0.000 0.752 428 L CB -1.088 40.958 42.059 -0.023 0.000 0.896 428 L HN 0.829 nan 8.230 nan 0.000 0.433 429 L N -0.834 120.382 121.223 -0.012 0.000 2.046 429 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 429 L C 2.498 179.387 176.870 0.032 0.000 1.077 429 L CA 1.727 56.575 54.840 0.013 0.000 0.747 429 L CB -0.614 41.441 42.059 -0.007 0.000 0.896 429 L HN 0.411 nan 8.230 nan 0.000 0.432 430 Q N -1.313 118.490 119.800 0.005 0.000 2.084 430 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 430 Q C 2.172 178.175 176.000 0.004 0.000 0.978 430 Q CA 1.568 57.363 55.803 -0.012 0.000 0.844 430 Q CB -0.357 28.350 28.738 -0.052 0.000 0.898 430 Q HN 0.412 nan 8.270 nan 0.000 0.426 431 L N 0.762 122.003 121.223 0.030 0.000 2.012 431 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 431 L C 2.160 179.189 176.870 0.266 0.000 1.073 431 L CA 2.204 57.114 54.840 0.118 0.000 0.748 431 L CB -0.871 41.252 42.059 0.107 0.000 0.891 431 L HN 0.138 nan 8.230 nan 0.000 0.431 432 A N -0.697 122.228 122.820 0.176 0.000 1.898 432 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 432 A C 2.537 180.261 177.584 0.233 0.000 1.181 432 A CA 1.628 53.783 52.037 0.197 0.000 0.620 432 A CB -0.660 18.408 19.000 0.114 0.000 0.819 432 A HN 0.480 nan 8.150 nan 0.000 0.442 433 R N -0.305 120.285 120.500 0.150 0.000 2.091 433 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 433 R C 2.259 178.638 176.300 0.131 0.000 1.136 433 R CA 1.489 57.658 56.100 0.115 0.000 0.959 433 R CB -0.391 29.940 30.300 0.052 0.000 0.856 433 R HN 0.462 nan 8.270 nan 0.000 0.437 434 A N -0.173 122.718 122.820 0.118 0.000 1.933 434 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 434 A C 1.838 179.613 177.584 0.319 0.000 1.175 434 A CA 1.078 53.118 52.037 0.005 0.000 0.628 434 A CB -0.738 18.036 19.000 -0.377 0.000 0.814 434 A HN 0.488 nan 8.150 nan 0.000 0.444 435 Y N 1.222 121.778 120.300 0.427 0.000 2.384 435 Y HA -0.212 4.338 4.550 -0.000 0.000 0.289 435 Y C 2.982 179.022 175.900 0.233 0.000 1.152 435 Y CA 1.737 60.086 58.100 0.415 0.000 1.258 435 Y CB -0.563 38.110 38.460 0.355 0.000 0.979 435 Y HN 0.555 nan 8.280 nan 0.000 0.549 436 T N -3.157 111.571 114.554 0.290 0.000 2.929 436 T HA -0.172 4.178 4.350 -0.000 0.000 0.271 436 T C 2.069 176.877 174.700 0.180 0.000 1.085 436 T CA 0.869 63.077 62.100 0.180 0.000 1.125 436 T CB -0.482 68.452 68.868 0.111 0.000 0.874 436 T HN 0.304 nan 8.240 nan 0.000 0.494 437 A N 1.420 124.367 122.820 0.212 0.000 2.015 437 A HA 0.238 4.558 4.320 -0.000 0.000 0.219 437 A C 2.348 180.094 177.584 0.271 0.000 1.163 437 A CA 1.054 53.236 52.037 0.240 0.000 0.646 437 A CB -0.670 18.484 19.000 0.257 0.000 0.806 437 A HN 0.589 nan 8.150 nan 0.000 0.448 438 L N -0.611 120.711 121.223 0.165 0.000 2.209 438 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 438 L C 2.746 179.516 176.870 -0.167 0.000 1.094 438 L CA 1.539 56.360 54.840 -0.032 0.000 0.790 438 L CB -0.563 41.394 42.059 -0.171 0.000 0.932 438 L HN 0.585 nan 8.230 nan 0.000 0.447 439 T N -4.991 109.483 114.554 -0.134 0.000 3.031 439 T HA -0.119 4.231 4.350 -0.000 0.000 0.254 439 T C 1.317 176.019 174.700 0.003 0.000 1.060 439 T CA 0.372 62.358 62.100 -0.190 0.000 1.135 439 T CB -0.294 68.480 68.868 -0.156 0.000 0.896 439 T HN 0.200 nan 8.240 nan 0.000 0.472 440 H N 1.995 121.049 119.070 -0.027 0.000 2.655 440 H HA 0.288 4.844 4.556 -0.000 0.000 0.309 440 H C -0.354 174.983 175.328 0.016 0.000 1.180 440 H CA -0.661 55.388 56.048 0.001 0.000 1.087 440 H CB -1.163 28.610 29.762 0.018 0.000 1.494 440 H HN 0.200 nan 8.280 nan 0.000 0.515 441 D N 0.571 120.940 120.400 -0.052 0.000 2.746 441 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 441 D C 1.194 177.502 176.300 0.013 0.000 1.129 441 D CA 1.393 55.357 54.000 -0.060 0.000 0.691 441 D CB -1.431 39.286 40.800 -0.138 0.000 1.077 441 D HN 0.836 nan 8.370 nan 0.000 0.432 442 G N -2.106 106.763 108.800 0.115 0.000 2.175 442 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 442 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 442 G C 0.312 175.284 174.900 0.119 0.000 0.982 442 G CA 0.191 45.422 45.100 0.219 0.000 0.641 442 G HN 0.602 nan 8.290 nan 0.000 0.527 443 V N 1.802 121.777 119.914 0.103 0.000 2.328 443 V HA 0.620 4.740 4.120 -0.000 0.000 0.278 443 V C 0.510 176.698 176.094 0.156 0.000 1.021 443 V CA -0.688 61.681 62.300 0.115 0.000 0.838 443 V CB 1.450 33.362 31.823 0.149 0.000 0.999 443 V HN 0.470 nan 8.190 nan 0.000 0.447 444 L N 7.078 128.338 121.223 0.061 0.000 2.360 444 L HA 0.436 4.776 4.340 -0.000 0.000 0.276 444 L C -0.388 176.496 176.870 0.024 0.000 1.121 444 L CA 0.656 55.517 54.840 0.034 0.000 0.845 444 L CB 0.436 42.471 42.059 -0.041 0.000 1.143 444 L HN 0.497 nan 8.230 nan 0.000 0.452 445 L N 7.061 128.289 121.223 0.008 0.000 2.334 445 L HA 0.613 4.953 4.340 -0.000 0.000 0.275 445 L C -2.026 174.827 176.870 -0.027 0.000 1.036 445 L CA -1.983 52.834 54.840 -0.039 0.000 0.807 445 L CB 1.450 43.437 42.059 -0.122 0.000 1.231 445 L HN 0.549 nan 8.230 nan 0.000 0.438 446 P HA 0.194 nan 4.420 nan 0.000 0.278 446 P C -0.844 176.446 177.300 -0.016 0.000 1.238 446 P CA -0.359 62.730 63.100 -0.019 0.000 0.794 446 P CB 0.851 32.536 31.700 -0.025 0.000 0.955 447 L N 1.264 122.497 121.223 0.018 0.000 2.436 447 L HA 0.310 4.650 4.340 -0.000 0.000 0.265 447 L C 0.828 177.698 176.870 -0.001 0.000 1.168 447 L CA 0.135 54.999 54.840 0.040 0.000 0.815 447 L CB 0.399 42.524 42.059 0.111 0.000 1.109 447 L HN 0.397 nan 8.230 nan 0.000 0.462 448 S N 0.597 116.285 115.700 -0.020 0.000 2.538 448 S HA 0.413 4.883 4.470 -0.000 0.000 0.288 448 S C 0.087 174.648 174.600 -0.066 0.000 1.108 448 S CA -0.586 57.520 58.200 -0.156 0.000 0.971 448 S CB 1.567 64.671 63.200 -0.161 0.000 1.041 448 S HN 0.511 nan 8.310 nan 0.000 0.483 449 F N 0.096 120.022 119.950 -0.041 0.000 2.721 449 F HA 0.528 5.054 4.527 -0.000 0.000 0.301 449 F C 0.425 176.210 175.800 -0.026 0.000 1.096 449 F CA -0.466 57.517 58.000 -0.028 0.000 1.308 449 F CB 0.033 38.903 39.000 -0.216 0.000 1.086 449 F HN 0.387 nan 8.300 nan 0.000 0.587 450 E N 2.168 122.157 120.200 -0.352 0.000 2.179 450 E HA 0.185 4.535 4.350 -0.000 0.000 0.275 450 E C -0.671 175.860 176.600 -0.114 0.000 0.945 450 E CA -0.999 55.292 56.400 -0.182 0.000 0.792 450 E CB 1.528 31.032 29.700 -0.326 0.000 1.125 450 E HN 0.089 nan 8.360 nan 0.000 0.397 451 K N 3.095 123.471 120.400 -0.040 0.000 2.491 451 K HA -0.068 4.252 4.320 -0.000 0.000 0.279 451 K C -0.497 176.074 176.600 -0.049 0.000 1.026 451 K CA 0.352 56.623 56.287 -0.027 0.000 1.070 451 K CB 0.448 32.944 32.500 -0.007 0.000 0.887 451 K HN 0.343 nan 8.250 nan 0.000 0.481 452 Q N 2.297 122.070 119.800 -0.044 0.000 2.266 452 Q HA 0.262 4.602 4.340 -0.000 0.000 0.261 452 Q C 0.266 176.249 176.000 -0.028 0.000 0.985 452 Q CA -0.265 55.509 55.803 -0.048 0.000 0.873 452 Q CB 1.926 30.629 28.738 -0.058 0.000 1.306 452 Q HN 0.775 nan 8.270 nan 0.000 0.447 453 A N 1.099 123.903 122.820 -0.026 0.000 2.123 453 A HA 0.279 4.599 4.320 -0.000 0.000 0.214 453 A C 0.486 178.065 177.584 -0.009 0.000 1.152 453 A CA 0.522 52.551 52.037 -0.014 0.000 0.728 453 A CB 0.717 19.710 19.000 -0.013 0.000 0.814 453 A HN 0.370 nan 8.150 nan 0.000 0.464 454 V N -1.774 118.131 119.914 -0.014 0.000 3.167 454 V HA 0.523 4.643 4.120 -0.000 0.000 0.293 454 V C -0.264 175.817 176.094 -0.020 0.000 1.379 454 V CA -0.935 61.360 62.300 -0.007 0.000 1.019 454 V CB 1.667 33.489 31.823 -0.002 0.000 1.115 454 V HN 0.499 nan 8.190 nan 0.000 0.442 455 A N 5.341 128.152 122.820 -0.016 0.000 2.548 455 A HA 0.505 4.825 4.320 -0.000 0.000 0.247 455 A C -1.962 175.596 177.584 -0.044 0.000 1.067 455 A CA -0.393 51.611 52.037 -0.055 0.000 0.757 455 A CB -0.467 18.495 19.000 -0.063 0.000 0.996 455 A HN 0.573 nan 8.150 nan 0.000 0.504 456 P HA 0.002 nan 4.420 nan 0.000 0.268 456 P C -0.282 177.003 177.300 -0.025 0.000 1.208 456 P CA -0.198 62.873 63.100 -0.049 0.000 0.777 456 P CB 0.382 32.043 31.700 -0.064 0.000 0.875 457 Q N 0.493 120.290 119.800 -0.006 0.000 2.330 457 Q HA 0.318 4.658 4.340 -0.000 0.000 0.279 457 Q C 0.390 176.396 176.000 0.010 0.000 1.024 457 Q CA 0.197 56.010 55.803 0.016 0.000 0.900 457 Q CB 0.228 28.972 28.738 0.009 0.000 1.221 457 Q HN 0.665 nan 8.270 nan 0.000 0.396 458 G N 2.912 111.735 108.800 0.038 0.000 2.971 458 G HA2 0.414 4.374 3.960 -0.000 0.000 0.235 458 G HA3 0.414 4.374 3.960 -0.000 0.000 0.235 458 G C -1.445 173.467 174.900 0.020 0.000 1.351 458 G CA -0.592 44.524 45.100 0.028 0.000 1.039 458 G HN 0.591 nan 8.290 nan 0.000 0.563 459 K N 0.013 120.417 120.400 0.006 0.000 2.376 459 K HA 0.440 4.759 4.320 -0.000 0.000 0.257 459 K C -0.213 176.375 176.600 -0.020 0.000 0.939 459 K CA -0.735 55.544 56.287 -0.013 0.000 0.809 459 K CB 1.656 34.134 32.500 -0.037 0.000 1.121 459 K HN 0.447 nan 8.250 nan 0.000 0.425 460 R N 5.079 125.568 120.500 -0.017 0.000 2.401 460 R HA 0.088 4.428 4.340 -0.000 0.000 0.299 460 R C 0.445 176.693 176.300 -0.086 0.000 1.064 460 R CA -0.050 56.035 56.100 -0.026 0.000 1.000 460 R CB 0.393 30.690 30.300 -0.004 0.000 0.973 460 R HN 0.663 nan 8.270 nan 0.000 0.438 461 I N 4.101 124.570 120.570 -0.169 0.000 3.300 461 I HA 0.171 4.341 4.170 -0.000 0.000 0.279 461 I C 0.031 175.857 176.117 -0.486 0.000 1.172 461 I CA 0.481 61.537 61.300 -0.406 0.000 1.431 461 I CB -0.361 37.225 38.000 -0.690 0.000 1.240 461 I HN 0.425 nan 8.210 nan 0.000 0.453 462 F N 0.837 120.835 119.950 0.082 0.000 2.603 462 F HA 0.459 4.986 4.527 -0.000 0.000 0.317 462 F C 0.650 176.466 175.800 0.028 0.000 1.066 462 F CA -1.355 56.679 58.000 0.058 0.000 0.941 462 F CB 0.797 39.831 39.000 0.058 0.000 1.291 462 F HN -0.335 nan 8.300 nan 0.000 0.472 463 K N 1.120 121.658 120.400 0.230 0.000 2.414 463 K HA 0.040 4.360 4.320 -0.000 0.000 0.272 463 K C 0.321 176.984 176.600 0.104 0.000 0.993 463 K CA -0.124 56.235 56.287 0.120 0.000 0.964 463 K CB 0.709 33.258 32.500 0.082 0.000 0.925 463 K HN 0.713 nan 8.250 nan 0.000 0.487 467 A N 1.923 124.695 122.820 -0.080 0.000 1.877 467 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 467 A C 2.111 179.646 177.584 -0.081 0.000 1.186 467 A CA 2.188 54.166 52.037 -0.097 0.000 0.620 467 A CB -0.630 18.375 19.000 0.009 0.000 0.822 467 A HN 0.396 nan 8.150 nan 0.000 0.443 468 R N 0.206 120.679 120.500 -0.045 0.000 2.096 468 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 468 R C 2.288 178.576 176.300 -0.020 0.000 1.139 468 R CA 2.113 58.197 56.100 -0.027 0.000 0.952 468 R CB -0.345 29.947 30.300 -0.014 0.000 0.854 468 R HN 0.870 nan 8.270 nan 0.000 0.436 469 E N -0.624 119.556 120.200 -0.034 0.000 2.208 469 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 469 E C 1.815 178.393 176.600 -0.036 0.000 0.988 469 E CA 1.141 57.524 56.400 -0.029 0.000 0.828 469 E CB -0.104 29.576 29.700 -0.033 0.000 0.763 469 E HN 0.163 nan 8.360 nan 0.000 0.478 470 V N 1.311 121.181 119.914 -0.073 0.000 2.453 470 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 470 V C 2.519 178.620 176.094 0.012 0.000 1.048 470 V CA 1.628 63.878 62.300 -0.083 0.000 1.049 470 V CB -0.540 31.159 31.823 -0.207 0.000 0.672 470 V HN 0.230 nan 8.190 nan 0.000 0.457 471 R N 0.347 120.875 120.500 0.046 0.000 2.080 471 R HA -0.248 4.092 4.340 -0.000 0.000 0.236 471 R C 2.281 178.694 176.300 0.188 0.000 1.137 471 R CA 2.186 58.408 56.100 0.202 0.000 0.943 471 R CB -0.573 29.790 30.300 0.104 0.000 0.846 471 R HN 0.617 nan 8.270 nan 0.000 0.431 472 N N 0.170 118.929 118.700 0.098 0.000 2.069 472 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 472 N C 0.318 175.859 175.510 0.052 0.000 1.031 472 N CA 0.885 53.979 53.050 0.072 0.000 0.852 472 N CB -0.130 38.382 38.487 0.042 0.000 1.018 472 N HN -0.086 nan 8.380 nan 0.000 0.423 476 S N 1.243 116.946 115.700 0.006 0.000 2.447 476 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 476 S C 1.880 176.476 174.600 -0.006 0.000 1.006 476 S CA 1.662 59.862 58.200 -0.000 0.000 0.957 476 S CB 0.063 63.258 63.200 -0.009 0.000 0.773 476 S HN 1.069 nan 8.310 nan 0.000 0.507 477 V N 2.466 122.368 119.914 -0.020 0.000 2.667 477 V HA -0.046 4.074 4.120 -0.000 0.000 0.252 477 V C 2.253 178.354 176.094 0.012 0.000 1.065 477 V CA 2.151 64.437 62.300 -0.023 0.000 1.083 477 V CB -1.204 30.580 31.823 -0.065 0.000 0.692 477 V HN 0.818 nan 8.190 nan 0.000 0.468 478 T N -2.621 111.948 114.554 0.024 0.000 3.044 478 T HA 0.232 4.582 4.350 -0.000 0.000 0.250 478 T C 0.703 175.441 174.700 0.064 0.000 1.081 478 T CA 0.010 62.153 62.100 0.071 0.000 1.040 478 T CB -0.187 68.735 68.868 0.089 0.000 0.962 478 T HN 0.670 nan 8.240 nan 0.000 0.506 479 E N 2.269 122.495 120.200 0.043 0.000 2.318 479 E HA 0.320 4.670 4.350 -0.000 0.000 0.265 479 E C -2.661 173.959 176.600 0.033 0.000 1.069 479 E CA -2.629 53.794 56.400 0.038 0.000 0.893 479 E CB 0.398 30.116 29.700 0.029 0.000 1.076 479 E HN 0.143 nan 8.360 nan 0.000 0.414 480 P HA -0.071 nan 4.420 nan 0.000 0.262 480 P C 0.476 177.786 177.300 0.017 0.000 1.182 480 P CA 1.153 64.267 63.100 0.024 0.000 0.761 480 P CB 0.367 32.079 31.700 0.019 0.000 0.795 481 G N 1.649 110.459 108.800 0.017 0.000 2.254 481 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.225 481 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.225 481 G C 0.576 175.481 174.900 0.008 0.000 1.003 481 G CA -0.203 44.902 45.100 0.008 0.000 0.622 481 G HN 0.887 nan 8.290 nan 0.000 0.507 482 G N -0.372 108.439 108.800 0.018 0.000 2.528 482 G HA2 0.550 4.510 3.960 -0.000 0.000 0.289 482 G HA3 0.550 4.510 3.960 -0.000 0.000 0.289 482 G C 1.166 176.094 174.900 0.047 0.000 1.192 482 G CA 1.062 46.174 45.100 0.020 0.000 0.921 482 G HN 0.999 nan 8.290 nan 0.000 0.512 483 T N -2.638 111.948 114.554 0.053 0.000 3.067 483 T HA 0.164 4.514 4.350 -0.000 0.000 0.261 483 T C 1.359 176.165 174.700 0.177 0.000 1.110 483 T CA 0.817 62.979 62.100 0.103 0.000 1.113 483 T CB 0.386 69.322 68.868 0.115 0.000 0.917 483 T HN 0.755 nan 8.240 nan 0.000 0.499 484 G N 1.666 110.542 108.800 0.128 0.000 5.001 484 G HA2 0.368 4.328 3.960 -0.000 0.000 0.304 484 G HA3 0.368 4.328 3.960 -0.000 0.000 0.304 484 G C 0.876 175.933 174.900 0.261 0.000 1.400 484 G CA 0.048 45.295 45.100 0.245 0.000 1.029 484 G HN 0.408 nan 8.290 nan 0.000 0.584 485 T N -2.628 112.030 114.554 0.174 0.000 3.007 485 T HA 0.031 4.381 4.350 -0.000 0.000 0.270 485 T C 2.369 177.129 174.700 0.101 0.000 1.107 485 T CA 1.306 63.478 62.100 0.120 0.000 1.118 485 T CB 0.184 69.103 68.868 0.085 0.000 0.889 485 T HN 0.320 nan 8.240 nan 0.000 0.506 486 A N 1.369 124.249 122.820 0.099 0.000 2.066 486 A HA 0.381 4.701 4.320 -0.000 0.000 0.218 486 A C 2.491 180.030 177.584 -0.075 0.000 1.157 486 A CA 0.988 53.029 52.037 0.006 0.000 0.670 486 A CB -1.138 17.855 19.000 -0.012 0.000 0.804 486 A HN 0.601 nan 8.150 nan 0.000 0.453 487 G N -0.620 108.123 108.800 -0.095 0.000 2.813 487 G HA2 0.346 4.306 3.960 -0.000 0.000 0.209 487 G HA3 0.346 4.306 3.960 -0.000 0.000 0.209 487 G C 0.707 175.733 174.900 0.210 0.000 1.150 487 G CA 0.479 45.555 45.100 -0.040 0.000 0.785 487 G HN 0.758 nan 8.290 nan 0.000 0.535 488 A N 0.265 123.164 122.820 0.132 0.000 2.548 488 A HA 0.473 4.793 4.320 -0.000 0.000 0.247 488 A C -0.145 177.505 177.584 0.111 0.000 1.067 488 A CA 0.114 52.226 52.037 0.125 0.000 0.757 488 A CB 0.474 19.528 19.000 0.090 0.000 0.996 488 A HN 0.252 nan 8.150 nan 0.000 0.504 489 V N 3.722 123.717 119.914 0.136 0.000 2.417 489 V HA 0.166 4.286 4.120 -0.000 0.000 0.291 489 V C 0.065 176.269 176.094 0.182 0.000 1.024 489 V CA -0.736 61.642 62.300 0.130 0.000 0.861 489 V CB 1.543 33.423 31.823 0.094 0.000 0.985 489 V HN 0.968 nan 8.190 nan 0.000 0.436 490 D N 3.768 124.246 120.400 0.129 0.000 2.502 490 D HA 0.346 4.986 4.640 -0.000 0.000 0.249 490 D C 1.166 177.525 176.300 0.099 0.000 1.188 490 D CA 2.153 56.208 54.000 0.092 0.000 0.890 490 D CB 0.549 41.382 40.800 0.055 0.000 1.140 490 D HN 1.013 nan 8.370 nan 0.000 0.505 491 G N 2.345 111.139 108.800 -0.011 0.000 2.175 491 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 491 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 491 G C 0.075 174.658 174.900 -0.528 0.000 0.982 491 G CA -0.025 44.926 45.100 -0.248 0.000 0.641 491 G HN 0.444 nan 8.290 nan 0.000 0.527 492 F N 0.386 120.353 119.950 0.027 0.000 2.613 492 F HA 0.543 5.070 4.527 -0.000 0.000 0.314 492 F C -0.497 175.332 175.800 0.049 0.000 1.075 492 F CA -1.130 56.894 58.000 0.040 0.000 0.945 492 F CB 1.597 40.623 39.000 0.043 0.000 1.310 492 F HN -0.156 nan 8.300 nan 0.000 0.467 493 D N 1.872 122.433 120.400 0.268 0.000 2.249 493 D HA 0.444 5.084 4.640 -0.000 0.000 0.246 493 D C -0.839 175.579 176.300 0.197 0.000 1.114 493 D CA 0.034 54.146 54.000 0.187 0.000 0.854 493 D CB 2.159 43.046 40.800 0.144 0.000 1.132 493 D HN 0.079 nan 8.370 nan 0.000 0.461 494 V N 1.792 121.788 119.914 0.136 0.000 2.407 494 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 494 V C 0.725 176.777 176.094 -0.071 0.000 1.018 494 V CA -0.908 61.439 62.300 0.079 0.000 0.842 494 V CB 1.825 33.747 31.823 0.165 0.000 0.996 494 V HN 0.586 nan 8.190 nan 0.000 0.426 495 G N 3.349 111.938 108.800 -0.352 0.000 2.338 495 G HA2 0.716 4.675 3.960 -0.000 0.000 0.298 495 G HA3 0.716 4.675 3.960 -0.000 0.000 0.298 495 G C -0.310 174.106 174.900 -0.806 0.000 1.140 495 G CA 0.254 44.979 45.100 -0.626 0.000 0.860 495 G HN 1.182 nan 8.290 nan 0.000 0.470 496 A N 2.600 125.151 122.820 -0.449 0.000 2.606 496 A HA 0.886 5.206 4.320 -0.000 0.000 0.293 496 A C -0.857 176.485 177.584 -0.403 0.000 1.082 496 A CA -0.831 50.926 52.037 -0.466 0.000 0.685 496 A CB 2.064 20.813 19.000 -0.418 0.000 1.284 496 A HN 0.506 nan 8.150 nan 0.000 0.408 497 K N 0.045 120.141 120.400 -0.507 0.000 2.395 497 K HA 0.870 5.190 4.320 -0.000 0.000 0.247 497 K C -0.935 175.196 176.600 -0.782 0.000 0.973 497 K CA -0.390 55.630 56.287 -0.445 0.000 0.828 497 K CB 2.003 34.416 32.500 -0.146 0.000 1.272 497 K HN 0.848 nan 8.250 nan 0.000 0.439 498 T N -0.996 113.190 114.554 -0.612 0.000 2.868 498 T HA 0.810 5.160 4.350 -0.000 0.000 0.306 498 T C -1.103 173.378 174.700 -0.364 0.000 1.224 498 T CA -0.236 61.469 62.100 -0.658 0.000 1.012 498 T CB 1.611 69.962 68.868 -0.862 0.000 1.221 498 T HN 0.756 nan 8.240 nan 0.000 0.499 499 G N 0.598 109.144 108.800 -0.424 0.000 2.328 499 G HA2 0.463 4.423 3.960 -0.000 0.000 0.295 499 G HA3 0.463 4.423 3.960 -0.000 0.000 0.295 499 G C -1.356 173.385 174.900 -0.264 0.000 1.413 499 G CA -0.503 44.424 45.100 -0.288 0.000 0.817 499 G HN 0.725 nan 8.290 nan 0.000 0.546 500 T N 1.407 115.924 114.554 -0.061 0.000 2.963 500 T HA 0.658 5.008 4.350 -0.000 0.000 0.343 500 T C 0.810 175.593 174.700 0.138 0.000 1.146 500 T CA 0.573 62.677 62.100 0.007 0.000 1.016 500 T CB 0.578 69.454 68.868 0.014 0.000 1.046 500 T HN 1.120 nan 8.240 nan 0.000 0.496 514 H N 0.023 119.132 119.070 0.064 0.000 2.908 514 H HA 0.579 5.135 4.556 -0.000 0.000 0.350 514 H C -0.977 174.385 175.328 0.057 0.000 1.217 514 H CA -1.072 55.014 56.048 0.064 0.000 1.168 514 H CB 2.088 31.906 29.762 0.093 0.000 1.891 514 H HN 0.139 nan 8.280 nan 0.000 0.566 515 V N 0.980 121.003 119.914 0.182 0.000 2.443 515 V HA 0.424 4.544 4.120 -0.000 0.000 0.293 515 V C -0.043 176.090 176.094 0.065 0.000 1.021 515 V CA -0.834 61.522 62.300 0.095 0.000 0.848 515 V CB 1.119 32.974 31.823 0.053 0.000 0.998 515 V HN 0.877 nan 8.190 nan 0.000 0.424 516 A N 3.905 126.743 122.820 0.029 0.000 2.289 516 A HA 0.795 5.115 4.320 -0.000 0.000 0.298 516 A C 0.274 177.830 177.584 -0.047 0.000 1.208 516 A CA -0.198 51.817 52.037 -0.037 0.000 0.845 516 A CB 0.433 19.395 19.000 -0.063 0.000 1.125 516 A HN 0.748 nan 8.150 nan 0.000 0.517 517 T N 1.511 116.011 114.554 -0.090 0.000 2.887 517 T HA 0.673 5.023 4.350 -0.000 0.000 0.288 517 T C -1.268 173.383 174.700 -0.081 0.000 1.021 517 T CA -0.147 61.910 62.100 -0.072 0.000 1.000 517 T CB 1.012 69.826 68.868 -0.091 0.000 1.034 517 T HN 0.467 nan 8.240 nan 0.000 0.467 518 F N 2.216 122.059 119.950 -0.178 0.000 2.588 518 F HA 0.743 5.270 4.527 -0.000 0.000 0.318 518 F C -1.396 174.229 175.800 -0.292 0.000 1.155 518 F CA -1.146 56.687 58.000 -0.278 0.000 0.967 518 F CB 1.274 40.099 39.000 -0.291 0.000 1.236 518 F HN 0.591 nan 8.300 nan 0.000 0.455 519 I N 4.458 124.801 120.570 -0.378 0.000 2.722 519 I HA 0.904 5.074 4.170 -0.000 0.000 0.295 519 I C -0.892 174.945 176.117 -0.466 0.000 1.161 519 I CA -0.172 60.941 61.300 -0.313 0.000 1.032 519 I CB 2.001 39.746 38.000 -0.425 0.000 1.244 519 I HN 0.725 nan 8.210 nan 0.000 0.421 520 G N 5.169 113.871 108.800 -0.163 0.000 2.488 520 G HA2 0.612 4.572 3.960 -0.000 0.000 0.301 520 G HA3 0.612 4.572 3.960 -0.000 0.000 0.301 520 G C -1.892 173.117 174.900 0.180 0.000 1.339 520 G CA -0.574 44.432 45.100 -0.158 0.000 0.803 520 G HN 0.769 nan 8.290 nan 0.000 0.482 521 F N -2.042 118.055 119.950 0.245 0.000 2.645 521 F HA 0.947 5.474 4.527 -0.000 0.000 0.310 521 F C -0.195 175.688 175.800 0.139 0.000 1.102 521 F CA -1.046 57.056 58.000 0.170 0.000 0.952 521 F CB 1.780 40.869 39.000 0.148 0.000 1.326 521 F HN 1.275 nan 8.300 nan 0.000 0.456 522 A N 1.107 124.110 122.820 0.304 0.000 2.608 522 A HA 0.841 5.161 4.320 -0.000 0.000 0.292 522 A C -3.346 174.285 177.584 0.078 0.000 1.066 522 A CA -1.916 50.215 52.037 0.156 0.000 0.676 522 A CB 1.418 20.384 19.000 -0.057 0.000 1.277 522 A HN 0.474 nan 8.150 nan 0.000 0.413 523 P HA 0.291 nan 4.420 nan 0.000 0.267 523 P C 0.899 178.364 177.300 0.275 0.000 1.205 523 P CA 0.711 63.967 63.100 0.260 0.000 0.765 523 P CB 1.018 32.916 31.700 0.330 0.000 0.828 524 A N 4.454 127.461 122.820 0.312 0.000 1.978 524 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 524 A C 1.983 179.728 177.584 0.268 0.000 1.170 524 A CA 1.583 53.867 52.037 0.412 0.000 0.636 524 A CB -0.842 18.371 19.000 0.354 0.000 0.810 524 A HN 0.485 nan 8.150 nan 0.000 0.448 525 K N -0.762 119.748 120.400 0.183 0.000 2.062 525 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 525 K C -0.374 176.276 176.600 0.083 0.000 1.051 525 K CA 1.305 57.660 56.287 0.114 0.000 0.941 525 K CB -0.026 32.531 32.500 0.095 0.000 0.719 525 K HN 0.584 nan 8.250 nan 0.000 0.440 526 N N 0.910 119.670 118.700 0.101 0.000 2.790 526 N HA 0.201 4.941 4.740 -0.000 0.000 0.256 526 N C -2.864 172.701 175.510 0.092 0.000 1.409 526 N CA -1.301 51.795 53.050 0.077 0.000 0.799 526 N CB 1.628 40.160 38.487 0.075 0.000 1.170 526 N HN -0.079 nan 8.380 nan 0.000 0.507 527 P HA 0.131 nan 4.420 nan 0.000 0.269 527 P C 0.334 177.683 177.300 0.082 0.000 1.209 527 P CA -0.249 62.911 63.100 0.099 0.000 0.776 527 P CB 1.205 32.913 31.700 0.013 0.000 0.876 528 R N 0.665 121.214 120.500 0.083 0.000 2.470 528 R HA 0.269 4.609 4.340 -0.000 0.000 0.210 528 R C -0.363 175.967 176.300 0.051 0.000 0.873 528 R CA 0.423 56.557 56.100 0.056 0.000 1.015 528 R CB 0.371 30.693 30.300 0.036 0.000 1.348 528 R HN 0.274 nan 8.270 nan 0.000 0.650 529 V N 2.260 122.210 119.914 0.060 0.000 2.638 529 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 529 V C -0.371 175.800 176.094 0.129 0.000 1.052 529 V CA -0.781 61.551 62.300 0.053 0.000 0.885 529 V CB 2.802 34.611 31.823 -0.023 0.000 0.999 529 V HN -0.016 nan 8.190 nan 0.000 0.424 530 I N 4.117 124.771 120.570 0.140 0.000 2.377 530 I HA 0.565 4.735 4.170 -0.000 0.000 0.293 530 I C -0.683 175.516 176.117 0.135 0.000 0.987 530 I CA -0.738 60.682 61.300 0.199 0.000 1.185 530 I CB 1.964 40.092 38.000 0.213 0.000 1.341 530 I HN 0.283 nan 8.210 nan 0.000 0.455 531 V N 5.593 125.616 119.914 0.182 0.000 2.487 531 V HA 0.736 4.856 4.120 -0.000 0.000 0.298 531 V C -0.122 176.126 176.094 0.257 0.000 1.028 531 V CA -0.514 61.878 62.300 0.154 0.000 0.860 531 V CB 1.657 33.456 31.823 -0.039 0.000 0.991 531 V HN 0.813 nan 8.190 nan 0.000 0.427 532 A N 4.797 127.707 122.820 0.150 0.000 2.330 532 A HA 0.913 5.233 4.320 -0.000 0.000 0.313 532 A C -1.069 176.578 177.584 0.106 0.000 1.124 532 A CA -0.531 51.571 52.037 0.108 0.000 0.774 532 A CB 1.688 20.710 19.000 0.036 0.000 1.198 532 A HN 0.675 nan 8.150 nan 0.000 0.465 533 V N 1.326 121.314 119.914 0.122 0.000 2.656 533 V HA 0.746 4.866 4.120 -0.000 0.000 0.307 533 V C -0.040 176.086 176.094 0.053 0.000 1.051 533 V CA -0.381 61.975 62.300 0.092 0.000 0.893 533 V CB 2.075 33.978 31.823 0.133 0.000 0.999 533 V HN 0.925 nan 8.190 nan 0.000 0.426 534 T N 4.987 119.555 114.554 0.024 0.000 2.881 534 T HA 0.764 5.114 4.350 -0.000 0.000 0.290 534 T C -1.192 173.511 174.700 0.005 0.000 1.000 534 T CA -0.172 61.932 62.100 0.007 0.000 0.978 534 T CB 0.975 69.838 68.868 -0.007 0.000 0.997 534 T HN 0.380 nan 8.240 nan 0.000 0.443 535 I N 3.782 124.354 120.570 0.005 0.000 2.436 535 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 535 I C -0.364 175.764 176.117 0.018 0.000 1.010 535 I CA -0.575 60.731 61.300 0.010 0.000 1.098 535 I CB 1.942 39.946 38.000 0.006 0.000 1.266 535 I HN 0.455 nan 8.210 nan 0.000 0.434 536 D N 6.941 127.355 120.400 0.023 0.000 2.373 536 D HA 0.239 4.879 4.640 -0.000 0.000 0.227 536 D C -0.345 175.982 176.300 0.045 0.000 1.091 536 D CA 0.023 54.041 54.000 0.030 0.000 0.840 536 D CB 0.746 41.553 40.800 0.013 0.000 1.060 536 D HN 0.588 nan 8.370 nan 0.000 0.502 537 E N 1.546 121.790 120.200 0.074 0.000 2.257 537 E HA -0.133 4.217 4.350 -0.000 0.000 0.217 537 E C -2.201 174.455 176.600 0.092 0.000 1.248 537 E CA -0.144 56.313 56.400 0.094 0.000 0.691 537 E CB -1.026 28.705 29.700 0.052 0.000 1.185 537 E HN 0.418 nan 8.360 nan 0.000 0.377 538 P HA -0.060 nan 4.420 nan 0.000 0.265 538 P C 0.261 177.541 177.300 -0.032 0.000 1.193 538 P CA 0.301 63.409 63.100 0.014 0.000 0.765 538 P CB 1.291 32.940 31.700 -0.085 0.000 0.823 539 T N 0.669 115.175 114.554 -0.080 0.000 2.964 539 T HA 0.339 4.689 4.350 -0.000 0.000 0.249 539 T C 0.445 175.001 174.700 -0.240 0.000 1.000 539 T CA 0.416 62.456 62.100 -0.100 0.000 0.992 539 T CB 0.277 69.119 68.868 -0.043 0.000 1.087 539 T HN 0.584 nan 8.240 nan 0.000 0.489 540 A N -0.107 122.540 122.820 -0.287 0.000 2.413 540 A HA 0.643 4.963 4.320 -0.000 0.000 0.307 540 A C -0.560 176.793 177.584 -0.385 0.000 1.087 540 A CA -0.502 51.238 52.037 -0.494 0.000 0.750 540 A CB 0.298 18.871 19.000 -0.711 0.000 1.296 540 A HN 0.618 nan 8.150 nan 0.000 0.423 541 H N -0.586 118.376 119.070 -0.181 0.000 2.862 541 H HA -0.022 4.534 4.556 -0.000 0.000 0.290 541 H C 0.622 175.981 175.328 0.052 0.000 1.211 541 H CA 1.742 57.745 56.048 -0.076 0.000 1.140 541 H CB -1.450 28.172 29.762 -0.235 0.000 1.341 541 H HN 2.339 nan 8.280 nan 0.000 0.392 542 G N -2.315 106.436 108.800 -0.082 0.000 2.428 542 G HA2 0.007 3.967 3.960 -0.000 0.000 0.681 542 G HA3 0.007 3.967 3.960 -0.000 0.000 0.681 542 G C -0.468 174.212 174.900 -0.368 0.000 1.340 542 G CA -0.364 44.669 45.100 -0.113 0.000 0.915 542 G HN 0.113 nan 8.290 nan 0.000 0.645 543 Y N -0.765 119.545 120.300 0.016 0.000 2.526 543 Y HA 0.355 4.905 4.550 -0.000 0.000 0.265 543 Y C 1.187 177.073 175.900 -0.024 0.000 1.092 543 Y CA -0.143 57.934 58.100 -0.037 0.000 1.277 543 Y CB 0.486 38.873 38.460 -0.123 0.000 1.228 543 Y HN 0.644 nan 8.280 nan 0.000 0.507 544 Y N 1.423 121.757 120.300 0.056 0.000 2.411 544 Y HA 0.306 4.856 4.550 -0.000 0.000 0.333 544 Y C 1.532 177.448 175.900 0.025 0.000 1.186 544 Y CA -0.182 57.937 58.100 0.031 0.000 1.381 544 Y CB 1.288 39.772 38.460 0.041 0.000 1.273 544 Y HN 0.179 nan 8.280 nan 0.000 0.546 545 G N 2.983 111.386 108.800 -0.662 0.000 2.442 545 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 545 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 545 G C 1.586 176.397 174.900 -0.148 0.000 1.141 545 G CA 0.737 45.598 45.100 -0.399 0.000 0.763 545 G HN 0.955 nan 8.290 nan 0.000 0.554 546 G N 0.207 108.863 108.800 -0.240 0.000 2.443 546 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.219 546 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.219 546 G C 1.776 176.825 174.900 0.249 0.000 1.131 546 G CA 1.812 47.092 45.100 0.301 0.000 0.775 546 G HN 0.854 nan 8.290 nan 0.000 0.547 547 V N -1.123 118.920 119.914 0.215 0.000 3.263 547 V HA 0.175 4.295 4.120 -0.000 0.000 0.248 547 V C 2.404 178.542 176.094 0.073 0.000 1.145 547 V CA 1.233 63.628 62.300 0.158 0.000 1.107 547 V CB 0.215 32.155 31.823 0.195 0.000 0.797 547 V HN 0.290 nan 8.190 nan 0.000 0.467 548 V N -0.631 119.241 119.914 -0.070 0.000 2.795 548 V HA 0.522 4.642 4.120 -0.000 0.000 0.243 548 V C 2.263 178.301 176.094 -0.092 0.000 1.069 548 V CA 1.520 63.626 62.300 -0.322 0.000 1.089 548 V CB 0.075 31.445 31.823 -0.755 0.000 0.756 548 V HN 0.516 nan 8.190 nan 0.000 0.471 549 A N 0.273 123.073 122.820 -0.033 0.000 2.252 549 A HA 0.493 4.812 4.320 -0.000 0.000 0.213 549 A C 2.083 179.635 177.584 -0.053 0.000 1.188 549 A CA 0.836 52.885 52.037 0.021 0.000 0.863 549 A CB -0.556 18.483 19.000 0.064 0.000 0.893 549 A HN 0.653 nan 8.150 nan 0.000 0.495 550 G N 1.406 110.117 108.800 -0.149 0.000 2.453 550 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 550 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 550 G C -0.275 174.414 174.900 -0.351 0.000 1.201 550 G CA 1.368 46.087 45.100 -0.635 0.000 0.784 550 G HN 0.447 nan 8.290 nan 0.000 0.545 551 P HA -0.063 nan 4.420 nan 0.000 0.215 551 P C -1.091 176.172 177.300 -0.062 0.000 1.157 551 P CA 2.168 65.226 63.100 -0.070 0.000 0.868 551 P CB -0.792 30.898 31.700 -0.017 0.000 0.788 552 P HA -0.201 nan 4.420 nan 0.000 0.217 552 P C 1.644 178.918 177.300 -0.044 0.000 1.150 552 P CA 1.216 64.298 63.100 -0.031 0.000 0.832 552 P CB -0.573 31.130 31.700 0.005 0.000 0.787 553 F N 2.430 122.260 119.950 -0.200 0.000 2.091 553 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 553 F C 2.421 178.097 175.800 -0.207 0.000 1.103 553 F CA 2.009 59.878 58.000 -0.219 0.000 1.228 553 F CB -0.612 38.165 39.000 -0.372 0.000 0.984 553 F HN -0.228 nan 8.300 nan 0.000 0.477 554 K N 0.575 120.894 120.400 -0.134 0.000 2.009 554 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 554 K C 2.122 178.586 176.600 -0.226 0.000 1.049 554 K CA 2.063 58.243 56.287 -0.179 0.000 0.929 554 K CB -0.231 32.236 32.500 -0.056 0.000 0.714 554 K HN 0.274 nan 8.250 nan 0.000 0.440 555 K N 0.450 120.753 120.400 -0.162 0.000 2.063 555 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 555 K C 1.228 177.728 176.600 -0.167 0.000 1.048 555 K CA 1.209 57.415 56.287 -0.135 0.000 0.928 555 K CB -0.204 32.238 32.500 -0.096 0.000 0.713 555 K HN 0.154 nan 8.250 nan 0.000 0.442 559 G N 1.543 110.276 108.800 -0.111 0.000 2.446 559 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 559 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 559 G C 1.964 176.817 174.900 -0.078 0.000 1.168 559 G CA 2.268 47.323 45.100 -0.076 0.000 0.771 559 G HN 0.534 nan 8.290 nan 0.000 0.551 560 S N 0.407 116.040 115.700 -0.112 0.000 2.356 560 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 560 S C 2.262 176.805 174.600 -0.096 0.000 1.032 560 S CA 0.856 58.998 58.200 -0.097 0.000 1.005 560 S CB -0.291 62.839 63.200 -0.116 0.000 0.867 560 S HN 0.135 nan 8.310 nan 0.000 0.449 561 L N 2.327 123.454 121.223 -0.159 0.000 2.043 561 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 561 L C 2.154 178.996 176.870 -0.046 0.000 1.075 561 L CA 1.655 56.390 54.840 -0.174 0.000 0.752 561 L CB -1.743 40.057 42.059 -0.432 0.000 0.891 561 L HN 0.326 nan 8.230 nan 0.000 0.432 562 N N -0.252 118.436 118.700 -0.021 0.000 2.106 562 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 562 N C 1.923 177.440 175.510 0.012 0.000 1.029 562 N CA 1.178 54.242 53.050 0.023 0.000 0.848 562 N CB -0.124 38.376 38.487 0.023 0.000 1.007 562 N HN 0.294 nan 8.380 nan 0.000 0.423 563 I N 0.298 120.865 120.570 -0.005 0.000 2.208 563 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 563 I C 1.600 177.722 176.117 0.008 0.000 1.097 563 I CA 0.980 62.281 61.300 0.001 0.000 1.363 563 I CB -0.180 37.816 38.000 -0.006 0.000 1.051 563 I HN 0.256 nan 8.210 nan 0.000 0.413 564 L N 0.368 121.592 121.223 0.002 0.000 2.552 564 L HA 0.089 4.429 4.340 -0.000 0.000 0.227 564 L C 1.291 178.176 176.870 0.024 0.000 1.146 564 L CA 0.486 55.333 54.840 0.011 0.000 0.858 564 L CB -0.649 41.411 42.059 0.002 0.000 0.969 564 L HN 0.516 nan 8.230 nan 0.000 0.451 565 G N 1.537 110.357 108.800 0.032 0.000 2.256 565 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.272 565 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.272 565 G C -0.139 174.802 174.900 0.068 0.000 1.076 565 G CA -0.171 44.957 45.100 0.047 0.000 0.882 565 G HN 0.301 nan 8.290 nan 0.000 0.497 566 I N 1.208 121.834 120.570 0.094 0.000 2.321 566 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 566 I C 0.837 177.111 176.117 0.263 0.000 0.998 566 I CA -0.518 60.874 61.300 0.152 0.000 1.227 566 I CB 1.699 39.776 38.000 0.128 0.000 1.368 566 I HN 0.121 nan 8.210 nan 0.000 0.466 567 S N 7.510 123.325 115.700 0.192 0.000 2.564 567 S HA 0.219 4.689 4.470 -0.000 0.000 0.278 567 S C -2.193 172.433 174.600 0.043 0.000 1.333 567 S CA -0.910 57.360 58.200 0.116 0.000 1.048 567 S CB 0.229 63.454 63.200 0.042 0.000 0.900 567 S HN 0.363 nan 8.310 nan 0.000 0.505 568 P HA 0.004 nan 4.420 nan 0.000 0.264 568 P C 0.826 177.834 177.300 -0.486 0.000 1.179 568 P CA 0.216 62.782 63.100 -0.889 0.000 0.763 568 P CB 0.268 31.655 31.700 -0.521 0.000 0.806 569 T N -0.720 113.522 114.554 -0.520 0.000 3.040 569 T HA 0.139 4.489 4.350 -0.000 0.000 0.250 569 T C 0.412 175.023 174.700 -0.148 0.000 1.058 569 T CA 0.045 62.028 62.100 -0.196 0.000 0.988 569 T CB -0.131 68.699 68.868 -0.063 0.000 0.993 569 T HN 0.498 nan 8.240 nan 0.000 0.519 570 K N 0.393 120.672 120.400 -0.201 0.000 2.512 570 K HA 0.672 4.992 4.320 -0.000 0.000 0.263 570 K C -3.502 173.020 176.600 -0.131 0.000 0.966 570 K CA -2.364 53.850 56.287 -0.121 0.000 0.851 570 K CB 0.921 33.373 32.500 -0.080 0.000 1.395 570 K HN -0.242 nan 8.250 nan 0.000 0.440 571 P HA 0.007 nan 4.420 nan 0.000 0.265 571 P C -0.671 176.589 177.300 -0.067 0.000 1.187 571 P CA -0.035 63.024 63.100 -0.068 0.000 0.766 571 P CB 0.323 31.997 31.700 -0.042 0.000 0.820 572 L N 2.236 123.422 121.223 -0.061 0.000 2.416 572 L HA 0.154 4.494 4.340 -0.000 0.000 0.272 572 L C 1.203 178.059 176.870 -0.023 0.000 1.161 572 L CA -0.100 54.715 54.840 -0.042 0.000 0.845 572 L CB -0.039 42.000 42.059 -0.034 0.000 1.119 572 L HN 0.394 nan 8.230 nan 0.000 0.464 573 T N 0.000 114.546 114.554 -0.013 0.000 3.816 573 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 573 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 573 T CB 0.000 68.868 68.868 0.000 0.000 0.612 573 T HN 0.000 nan 8.240 nan 0.000 0.658