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 1y8e_1_A DATA FIRST_RESID 1 DATA SEQUENCE CcTIPSRPIN MKFKNSVETD ANANYNIGDT IEYLcLPGYR KQKMGPIYAK DATA SEQUENCE cTGTGWTLFN QcIKRRcPSP RDIDNGQLDI GGVDFGSSIT YScNSGYHLI DATA SEQUENCE GESKSYcELG STGSMVWNPE APIcESVKcQ SPPSISNGRH NGYEDFYTDG DATA SEQUENCE SVVTYScNSG YSLIGNSGVL cSGGEWSDPP TcQIVKcPHP TISNGYLSSG DATA SEQUENCE FKRSYSYNDN VDFKcKYGYK LSGSSSSTcS PGNTWKPELP KcVR 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.845 174.990 -0.241 0.000 1.270 1 C CA 0.000 58.941 59.018 -0.128 0.000 1.963 1 C CB 0.000 27.676 27.740 -0.107 0.000 2.134 2 c N 2.034 120.439 118.600 -0.324 0.000 2.335 2 c HA 0.882 5.452 4.570 0.001 0.000 0.363 2 c C 1.020 174.858 174.090 -0.420 0.000 1.198 2 c CA 0.285 56.332 56.329 -0.469 0.000 2.279 2 c CB 1.368 43.553 42.510 -0.541 0.000 2.334 2 c HN 0.995 nan 8.230 nan 0.000 0.559 3 T N 2.066 116.347 114.554 -0.455 0.000 2.889 3 T HA 0.510 4.860 4.350 0.001 0.000 0.278 3 T C 0.090 174.789 174.700 -0.001 0.000 0.995 3 T CA -0.505 61.460 62.100 -0.225 0.000 0.966 3 T CB 0.500 69.250 68.868 -0.197 0.000 1.237 3 T HN 0.722 nan 8.240 nan 0.000 0.591 4 I N -0.030 120.594 120.570 0.091 0.000 3.112 4 I HA 0.355 4.525 4.170 0.001 0.000 0.284 4 I C -2.142 174.172 176.117 0.329 0.000 1.227 4 I CA -1.734 59.666 61.300 0.167 0.000 1.369 4 I CB -0.571 37.482 38.000 0.088 0.000 1.376 4 I HN 0.343 nan 8.210 nan 0.000 0.608 5 P HA 0.100 nan 4.420 nan 0.000 0.275 5 P C -0.636 176.678 177.300 0.022 0.000 1.270 5 P CA -0.460 62.698 63.100 0.097 0.000 0.791 5 P CB 0.215 31.941 31.700 0.044 0.000 1.089 6 S N -0.907 114.725 115.700 -0.114 0.000 2.585 6 S HA 0.246 4.716 4.470 0.001 0.000 0.273 6 S C 1.081 175.618 174.600 -0.106 0.000 1.339 6 S CA -0.420 57.692 58.200 -0.147 0.000 1.028 6 S CB 1.345 64.388 63.200 -0.261 0.000 0.906 6 S HN 0.440 nan 8.310 nan 0.000 0.528 7 R N 0.789 121.227 120.500 -0.104 0.000 2.074 7 R HA 0.196 4.537 4.340 0.001 0.000 0.218 7 R C -1.512 174.725 176.300 -0.104 0.000 1.137 7 R CA -0.352 55.701 56.100 -0.079 0.000 0.998 7 R CB -1.389 28.878 30.300 -0.056 0.000 0.895 7 R HN 0.541 nan 8.270 nan 0.000 0.442 8 P HA -0.123 nan 4.420 nan 0.000 0.264 8 P C -0.805 176.404 177.300 -0.151 0.000 1.156 8 P CA 1.010 64.024 63.100 -0.143 0.000 0.756 8 P CB 0.243 31.834 31.700 -0.182 0.000 0.764 9 I N 2.480 122.997 120.570 -0.089 0.000 2.440 9 I HA 0.163 4.334 4.170 0.001 0.000 0.294 9 I C 0.557 176.639 176.117 -0.059 0.000 0.995 9 I CA -0.567 60.703 61.300 -0.050 0.000 1.306 9 I CB 0.348 38.345 38.000 -0.006 0.000 1.407 9 I HN 0.374 nan 8.210 nan 0.000 0.501 10 N N 5.754 124.425 118.700 -0.050 0.000 2.621 10 N HA -0.154 4.587 4.740 0.001 0.000 0.269 10 N C -0.907 174.501 175.510 -0.170 0.000 1.154 10 N CA 0.742 53.754 53.050 -0.063 0.000 0.696 10 N CB -0.407 38.129 38.487 0.082 0.000 0.878 10 N HN 0.667 nan 8.380 nan 0.000 0.550 11 M N 0.027 119.422 119.600 -0.343 0.000 3.079 11 M HA 0.272 4.752 4.480 0.001 0.000 0.277 11 M C -0.822 175.151 176.300 -0.545 0.000 1.317 11 M CA -0.798 54.255 55.300 -0.413 0.000 0.793 11 M CB 1.702 34.059 32.600 -0.405 0.000 1.690 11 M HN 0.135 nan 8.290 nan 0.000 0.451 12 K N 0.802 120.909 120.400 -0.487 0.000 2.218 12 K HA 0.496 4.817 4.320 0.001 0.000 0.276 12 K C -1.642 174.713 176.600 -0.408 0.000 1.022 12 K CA -0.081 55.999 56.287 -0.343 0.000 0.946 12 K CB 0.536 32.857 32.500 -0.297 0.000 1.000 12 K HN 0.296 nan 8.250 nan 0.000 0.468 13 F N 0.887 120.836 119.950 -0.002 0.000 2.541 13 F HA 0.381 4.908 4.527 0.001 0.000 0.331 13 F C 0.010 175.881 175.800 0.119 0.000 1.057 13 F CA -1.014 57.011 58.000 0.043 0.000 0.975 13 F CB 1.939 40.927 39.000 -0.019 0.000 1.246 13 F HN 0.325 nan 8.300 nan 0.000 0.484 14 K N 1.385 121.947 120.400 0.270 0.000 2.367 14 K HA 0.405 4.726 4.320 0.001 0.000 0.263 14 K C -1.234 175.406 176.600 0.066 0.000 1.000 14 K CA -0.639 55.705 56.287 0.096 0.000 0.891 14 K CB 1.180 33.662 32.500 -0.031 0.000 1.117 14 K HN 0.416 nan 8.250 nan 0.000 0.443 15 N N 1.940 120.660 118.700 0.034 0.000 2.732 15 N HA 0.126 4.866 4.740 0.001 0.000 0.247 15 N C -2.076 173.426 175.510 -0.013 0.000 1.305 15 N CA -0.290 52.765 53.050 0.008 0.000 0.762 15 N CB 0.981 39.472 38.487 0.007 0.000 1.361 15 N HN 0.593 nan 8.380 nan 0.000 0.545 16 S N -0.205 115.476 115.700 -0.030 0.000 2.543 16 S HA 0.302 4.773 4.470 0.001 0.000 0.274 16 S C -0.710 173.865 174.600 -0.042 0.000 1.149 16 S CA -0.874 57.299 58.200 -0.045 0.000 0.866 16 S CB 0.784 63.939 63.200 -0.074 0.000 1.111 16 S HN 0.090 nan 8.310 nan 0.000 0.457 17 V N 2.231 122.123 119.914 -0.037 0.000 2.969 17 V HA 0.034 4.154 4.120 0.001 0.000 0.276 17 V C 0.217 176.295 176.094 -0.026 0.000 0.993 17 V CA 1.694 63.977 62.300 -0.029 0.000 1.180 17 V CB -2.041 29.765 31.823 -0.028 0.000 0.804 17 V HN 1.121 nan 8.190 nan 0.000 0.445 18 E N 2.447 122.638 120.200 -0.016 0.000 7.243 18 E HA -0.110 4.240 4.350 0.001 0.000 0.192 18 E C -0.237 176.362 176.600 -0.001 0.000 0.948 18 E CA 0.735 57.132 56.400 -0.005 0.000 1.637 18 E CB -1.044 28.657 29.700 0.000 0.000 0.907 18 E HN 0.779 nan 8.360 nan 0.000 0.281 19 T N 3.389 117.945 114.554 0.003 0.000 3.149 19 T HA 0.383 4.734 4.350 0.001 0.000 0.373 19 T C -0.401 174.309 174.700 0.016 0.000 1.364 19 T CA -0.760 61.345 62.100 0.008 0.000 1.110 19 T CB 0.394 69.263 68.868 0.002 0.000 1.127 19 T HN 0.151 nan 8.240 nan 0.000 0.576 20 D N 0.734 121.150 120.400 0.028 0.000 2.449 20 D HA 0.620 5.260 4.640 0.001 0.000 0.250 20 D C 1.080 177.407 176.300 0.044 0.000 1.050 20 D CA -0.706 53.315 54.000 0.035 0.000 1.024 20 D CB 2.016 42.841 40.800 0.043 0.000 1.218 20 D HN 0.357 nan 8.370 nan 0.000 0.566 21 A N 0.711 123.558 122.820 0.046 0.000 1.861 21 A HA -0.014 4.307 4.320 0.001 0.000 0.212 21 A C 0.836 178.462 177.584 0.070 0.000 1.199 21 A CA 0.824 52.891 52.037 0.050 0.000 0.613 21 A CB -0.044 18.980 19.000 0.041 0.000 0.846 21 A HN 0.439 nan 8.150 nan 0.000 0.446 22 N N -0.030 118.721 118.700 0.086 0.000 2.457 22 N HA 0.570 5.311 4.740 0.001 0.000 0.250 22 N C 0.033 175.633 175.510 0.150 0.000 0.982 22 N CA 0.595 53.727 53.050 0.137 0.000 0.941 22 N CB 1.664 40.251 38.487 0.167 0.000 1.120 22 N HN 0.423 nan 8.380 nan 0.000 0.505 23 A N 2.885 125.801 122.820 0.160 0.000 3.132 23 A HA 0.300 4.620 4.320 0.001 0.000 0.202 23 A C 0.057 177.765 177.584 0.206 0.000 1.689 23 A CA -0.420 51.710 52.037 0.154 0.000 1.770 23 A CB -0.243 18.825 19.000 0.113 0.000 1.510 23 A HN 0.667 nan 8.150 nan 0.000 0.470 24 N N -0.019 118.786 118.700 0.175 0.000 2.292 24 N HA 0.092 4.832 4.740 0.001 0.000 0.258 24 N C -0.856 174.689 175.510 0.058 0.000 1.261 24 N CA 1.001 54.141 53.050 0.150 0.000 0.845 24 N CB 0.545 39.146 38.487 0.190 0.000 1.064 24 N HN 0.567 nan 8.380 nan 0.000 0.471 25 Y N 0.703 120.997 120.300 -0.010 0.000 3.288 25 Y HA 0.201 4.751 4.550 0.001 0.000 0.283 25 Y C 0.096 175.963 175.900 -0.054 0.000 1.866 25 Y CA -0.779 57.301 58.100 -0.033 0.000 0.808 25 Y CB 0.717 39.168 38.460 -0.016 0.000 1.331 25 Y HN 0.650 nan 8.280 nan 0.000 0.664 26 N N -0.214 118.583 118.700 0.162 0.000 2.319 26 N HA 0.482 5.223 4.740 0.001 0.000 0.305 26 N C -1.473 174.066 175.510 0.048 0.000 1.103 26 N CA -0.663 52.420 53.050 0.054 0.000 0.815 26 N CB 1.819 40.330 38.487 0.039 0.000 1.288 26 N HN 0.512 nan 8.380 nan 0.000 0.493 27 I N 0.391 120.974 120.570 0.022 0.000 7.277 27 I HA -0.208 3.963 4.170 0.001 0.000 0.126 27 I C 0.280 176.414 176.117 0.029 0.000 1.720 27 I CA 1.136 62.448 61.300 0.020 0.000 2.268 27 I CB -1.444 36.565 38.000 0.015 0.000 3.404 27 I HN 1.083 nan 8.210 nan 0.000 0.234 28 G N 2.506 111.327 108.800 0.035 0.000 3.069 28 G HA2 0.237 4.197 3.960 0.001 0.000 0.235 28 G HA3 0.237 4.197 3.960 0.001 0.000 0.235 28 G C -1.098 173.835 174.900 0.054 0.000 3.841 28 G CA -0.751 44.373 45.100 0.039 0.000 0.498 28 G HN 0.358 nan 8.290 nan 0.000 0.354 29 D N 1.017 121.453 120.400 0.060 0.000 2.613 29 D HA 0.492 5.132 4.640 0.001 0.000 0.230 29 D C -0.750 175.604 176.300 0.090 0.000 1.365 29 D CA 0.037 54.089 54.000 0.086 0.000 0.976 29 D CB 1.922 42.791 40.800 0.115 0.000 1.415 29 D HN 0.097 nan 8.370 nan 0.000 0.589 30 T N 2.791 117.381 114.554 0.060 0.000 2.985 30 T HA 0.504 4.855 4.350 0.001 0.000 0.315 30 T C 0.248 174.934 174.700 -0.025 0.000 1.001 30 T CA -0.427 61.695 62.100 0.037 0.000 1.016 30 T CB 0.594 69.477 68.868 0.024 0.000 0.993 30 T HN 0.187 nan 8.240 nan 0.000 0.454 31 I N 1.753 122.283 120.570 -0.068 0.000 2.474 31 I HA 0.500 4.670 4.170 0.001 0.000 0.294 31 I C 0.212 176.122 176.117 -0.345 0.000 1.005 31 I CA -0.974 60.203 61.300 -0.206 0.000 1.113 31 I CB 1.941 39.772 38.000 -0.282 0.000 1.289 31 I HN 0.399 nan 8.210 nan 0.000 0.436 32 E N 4.158 124.128 120.200 -0.384 0.000 2.214 32 E HA 0.471 4.822 4.350 0.001 0.000 0.274 32 E C -1.600 174.822 176.600 -0.297 0.000 0.977 32 E CA -0.704 55.411 56.400 -0.475 0.000 0.827 32 E CB 1.768 31.072 29.700 -0.660 0.000 1.130 32 E HN 0.365 nan 8.360 nan 0.000 0.394 33 Y N 0.928 121.295 120.300 0.112 0.000 2.446 33 Y HA 0.466 5.016 4.550 0.001 0.000 0.338 33 Y C -0.130 175.830 175.900 0.099 0.000 1.055 33 Y CA -0.727 57.426 58.100 0.089 0.000 1.101 33 Y CB 1.150 39.660 38.460 0.083 0.000 1.221 33 Y HN 0.272 nan 8.280 nan 0.000 0.460 34 L N 2.126 123.500 121.223 0.252 0.000 2.386 34 L HA 0.586 4.927 4.340 0.001 0.000 0.271 34 L C -0.981 175.970 176.870 0.136 0.000 0.993 34 L CA -0.460 54.478 54.840 0.164 0.000 0.819 34 L CB 1.753 43.879 42.059 0.113 0.000 1.294 34 L HN 0.695 nan 8.230 nan 0.000 0.414 35 c N 2.317 120.973 118.600 0.094 0.000 2.407 35 c HA 0.539 5.109 4.570 0.001 0.000 0.366 35 c C 0.263 174.379 174.090 0.044 0.000 1.213 35 c CA -0.808 55.543 56.329 0.037 0.000 2.011 35 c CB 1.575 44.115 42.510 0.051 0.000 2.306 35 c HN 0.485 nan 8.230 nan 0.000 0.527 36 L N 2.040 123.248 121.223 -0.025 0.000 2.466 36 L HA 0.227 4.568 4.340 0.001 0.000 0.257 36 L C -0.895 176.070 176.870 0.159 0.000 1.189 36 L CA -0.863 54.002 54.840 0.042 0.000 0.813 36 L CB -0.520 41.521 42.059 -0.029 0.000 1.118 36 L HN 0.463 nan 8.230 nan 0.000 0.471 37 P HA -0.193 nan 4.420 nan 0.000 0.214 37 P C 0.365 177.739 177.300 0.123 0.000 1.099 37 P CA 1.574 64.741 63.100 0.111 0.000 0.976 37 P CB 0.073 31.825 31.700 0.087 0.000 0.774 38 G N -2.022 106.859 108.800 0.135 0.000 3.428 38 G HA2 0.469 4.430 3.960 0.001 0.000 0.344 38 G HA3 0.469 4.430 3.960 0.001 0.000 0.344 38 G C -1.463 173.462 174.900 0.041 0.000 1.256 38 G CA 0.093 45.231 45.100 0.063 0.000 1.209 38 G HN 0.085 nan 8.290 nan 0.000 0.470 39 Y N 1.154 121.454 120.300 0.001 0.000 2.479 39 Y HA 0.538 5.089 4.550 0.001 0.000 0.338 39 Y C 0.100 175.984 175.900 -0.027 0.000 1.055 39 Y CA -1.062 57.031 58.100 -0.011 0.000 1.023 39 Y CB 2.030 40.490 38.460 0.000 0.000 1.287 39 Y HN 0.314 nan 8.280 nan 0.000 0.447 40 R N 2.230 122.784 120.500 0.089 0.000 2.856 40 R HA 0.560 4.900 4.340 0.001 0.000 0.258 40 R C -0.701 175.590 176.300 -0.015 0.000 1.066 40 R CA -1.121 54.978 56.100 -0.002 0.000 1.045 40 R CB 1.619 31.869 30.300 -0.083 0.000 1.178 40 R HN 0.642 nan 8.270 nan 0.000 0.499 41 K N 1.044 121.382 120.400 -0.102 0.000 2.148 41 K HA 0.252 4.572 4.320 0.001 0.000 0.239 41 K C 0.183 176.686 176.600 -0.161 0.000 1.018 41 K CA -0.764 55.450 56.287 -0.123 0.000 0.923 41 K CB 0.754 33.164 32.500 -0.150 0.000 1.117 41 K HN 0.222 nan 8.250 nan 0.000 0.477 42 Q N 1.173 120.889 119.800 -0.141 0.000 2.378 42 Q HA 0.248 4.588 4.340 0.001 0.000 0.276 42 Q C -1.030 174.849 176.000 -0.202 0.000 1.083 42 Q CA -0.587 55.129 55.803 -0.146 0.000 0.856 42 Q CB 1.743 30.436 28.738 -0.074 0.000 1.383 42 Q HN 0.441 nan 8.270 nan 0.000 0.458 43 K N 0.676 120.943 120.400 -0.220 0.000 2.258 43 K HA 0.429 4.750 4.320 0.001 0.000 0.264 43 K C -0.498 175.818 176.600 -0.475 0.000 1.007 43 K CA -0.368 55.757 56.287 -0.270 0.000 0.941 43 K CB 0.212 32.589 32.500 -0.205 0.000 0.966 43 K HN 0.473 nan 8.250 nan 0.000 0.480 44 M N 0.083 119.391 119.600 -0.487 0.000 3.997 44 M HA -0.036 4.444 4.480 0.001 0.000 0.158 44 M C -0.303 175.650 176.300 -0.579 0.000 1.522 44 M CA 1.104 55.982 55.300 -0.703 0.000 1.081 44 M CB -1.476 30.371 32.600 -1.254 0.000 1.342 44 M HN 1.049 nan 8.290 nan 0.000 0.252 45 G N 2.419 111.082 108.800 -0.228 0.000 2.344 45 G HA2 0.296 4.256 3.960 0.001 0.000 0.252 45 G HA3 0.296 4.256 3.960 0.001 0.000 0.252 45 G C -2.161 172.689 174.900 -0.083 0.000 1.415 45 G CA -0.374 44.690 45.100 -0.060 0.000 1.224 45 G HN 0.409 nan 8.290 nan 0.000 0.616 46 P HA 0.066 nan 4.420 nan 0.000 0.215 46 P C 1.404 178.639 177.300 -0.108 0.000 1.157 46 P CA 1.070 64.125 63.100 -0.075 0.000 0.856 46 P CB 0.171 31.844 31.700 -0.045 0.000 0.786 47 I N -5.316 115.209 120.570 -0.074 0.000 3.501 47 I HA 0.393 4.564 4.170 0.001 0.000 0.297 47 I C 0.659 176.717 176.117 -0.099 0.000 1.199 47 I CA -1.440 59.803 61.300 -0.095 0.000 0.987 47 I CB 0.066 38.083 38.000 0.029 0.000 1.365 47 I HN -0.258 nan 8.210 nan 0.000 0.574 48 Y N 0.856 121.202 120.300 0.077 0.000 2.230 48 Y HA 0.476 5.026 4.550 0.001 0.000 0.354 48 Y C 0.976 176.919 175.900 0.072 0.000 1.343 48 Y CA -0.152 57.993 58.100 0.075 0.000 1.693 48 Y CB 0.243 38.700 38.460 -0.004 0.000 1.553 48 Y HN 0.655 nan 8.280 nan 0.000 0.599 49 A N 1.521 124.433 122.820 0.153 0.000 2.491 49 A HA 0.272 4.593 4.320 0.001 0.000 0.261 49 A C -0.186 177.502 177.584 0.173 0.000 1.101 49 A CA -0.188 51.917 52.037 0.114 0.000 0.772 49 A CB -0.426 18.449 19.000 -0.208 0.000 1.043 49 A HN 0.644 nan 8.150 nan 0.000 0.501 50 K N 1.242 121.796 120.400 0.256 0.000 2.371 50 K HA 0.494 4.814 4.320 0.001 0.000 0.251 50 K C -1.391 175.369 176.600 0.267 0.000 0.934 50 K CA -0.501 55.919 56.287 0.222 0.000 0.798 50 K CB 2.167 34.758 32.500 0.151 0.000 1.204 50 K HN 0.713 nan 8.250 nan 0.000 0.427 51 c N 2.212 120.902 118.600 0.150 0.000 2.322 51 c HA 0.650 5.220 4.570 0.001 0.000 0.324 51 c C -0.463 173.597 174.090 -0.049 0.000 1.284 51 c CA 0.072 56.394 56.329 -0.011 0.000 1.606 51 c CB 0.215 42.651 42.510 -0.124 0.000 2.251 51 c HN 0.777 nan 8.230 nan 0.000 0.502 52 T N 3.866 118.366 114.554 -0.090 0.000 2.893 52 T HA 0.581 4.932 4.350 0.001 0.000 0.291 52 T C 0.131 174.752 174.700 -0.131 0.000 1.028 52 T CA -0.265 61.791 62.100 -0.073 0.000 0.995 52 T CB 1.665 70.516 68.868 -0.028 0.000 1.051 52 T HN 0.985 nan 8.240 nan 0.000 0.470 53 G N 0.747 109.484 108.800 -0.105 0.000 2.394 53 G HA2 0.495 4.456 3.960 0.001 0.000 0.298 53 G HA3 0.495 4.456 3.960 0.001 0.000 0.298 53 G C 0.363 175.203 174.900 -0.100 0.000 1.087 53 G CA -0.138 44.889 45.100 -0.122 0.000 1.035 53 G HN 0.835 nan 8.290 nan 0.000 0.420 54 T N 0.480 114.958 114.554 -0.126 0.000 4.132 54 T HA 0.071 4.422 4.350 0.001 0.000 0.337 54 T C 0.738 175.367 174.700 -0.119 0.000 1.192 54 T CA 0.262 62.305 62.100 -0.096 0.000 1.665 54 T CB -0.871 67.963 68.868 -0.056 0.000 0.895 54 T HN 1.488 nan 8.240 nan 0.000 0.558 55 G N -0.629 108.089 108.800 -0.137 0.000 2.663 55 G HA2 0.529 4.490 3.960 0.001 0.000 0.299 55 G HA3 0.529 4.490 3.960 0.001 0.000 0.299 55 G C -2.200 172.603 174.900 -0.161 0.000 1.372 55 G CA -0.862 44.156 45.100 -0.137 0.000 0.781 55 G HN 0.187 nan 8.290 nan 0.000 0.491 56 W N 0.976 122.268 121.300 -0.013 0.000 2.287 56 W HA 0.506 5.166 4.660 0.001 0.000 0.313 56 W C 0.183 176.718 176.519 0.028 0.000 1.267 56 W CA -0.021 57.331 57.345 0.011 0.000 1.201 56 W CB 1.483 30.954 29.460 0.020 0.000 1.196 56 W HN 0.338 nan 8.180 nan 0.000 0.536 57 T N 4.330 119.037 114.554 0.255 0.000 2.770 57 T HA 0.490 4.841 4.350 0.001 0.000 0.283 57 T C -0.366 174.453 174.700 0.198 0.000 0.988 57 T CA -0.751 61.460 62.100 0.185 0.000 0.957 57 T CB 0.666 69.600 68.868 0.110 0.000 0.930 57 T HN 0.547 nan 8.240 nan 0.000 0.443 58 L N 3.911 125.261 121.223 0.211 0.000 2.878 58 L HA -0.176 4.165 4.340 0.001 0.000 0.717 58 L C 0.296 177.340 176.870 0.291 0.000 1.168 58 L CA -0.428 54.548 54.840 0.226 0.000 1.349 58 L CB -1.192 40.946 42.059 0.133 0.000 2.015 58 L HN 0.890 nan 8.230 nan 0.000 0.935 59 F N 0.650 120.636 119.950 0.060 0.000 1.382 59 F HA -0.392 4.135 4.527 0.001 0.000 0.066 59 F C 0.909 176.698 175.800 -0.020 0.000 0.133 59 F CA 2.434 60.444 58.000 0.018 0.000 0.284 59 F CB -0.169 38.813 39.000 -0.031 0.000 0.713 59 F HN 0.823 nan 8.300 nan 0.000 0.665 60 N N 0.708 119.498 118.700 0.149 0.000 5.824 60 N HA 0.221 4.962 4.740 0.001 0.000 0.136 60 N C -1.937 173.499 175.510 -0.124 0.000 0.985 60 N CA -0.851 52.105 53.050 -0.156 0.000 1.193 60 N CB 1.481 39.673 38.487 -0.491 0.000 1.465 60 N HN 0.708 nan 8.380 nan 0.000 1.079 61 Q N 1.348 121.073 119.800 -0.124 0.000 2.403 61 Q HA 0.387 4.728 4.340 0.001 0.000 0.267 61 Q C -2.048 173.884 176.000 -0.114 0.000 0.991 61 Q CA -0.691 55.059 55.803 -0.089 0.000 0.906 61 Q CB 2.459 31.238 28.738 0.067 0.000 1.422 61 Q HN 0.758 nan 8.270 nan 0.000 0.400 62 c N 5.886 124.429 118.600 -0.094 0.000 2.407 62 c HA 0.741 5.312 4.570 0.001 0.000 0.328 62 c C -0.377 173.815 174.090 0.171 0.000 1.137 62 c CA -0.223 56.105 56.329 -0.001 0.000 1.390 62 c CB -0.800 41.654 42.510 -0.093 0.000 1.989 62 c HN 0.745 nan 8.230 nan 0.000 0.432 63 I N 2.507 123.157 120.570 0.133 0.000 3.814 63 I HA 0.634 4.804 4.170 0.001 0.000 0.268 63 I C -0.654 175.424 176.117 -0.065 0.000 1.133 63 I CA -1.069 60.269 61.300 0.064 0.000 1.236 63 I CB 1.200 39.195 38.000 -0.009 0.000 1.379 63 I HN 0.357 nan 8.210 nan 0.000 0.463 64 K N 1.401 121.709 120.400 -0.153 0.000 2.668 64 K HA 0.568 4.889 4.320 0.001 0.000 0.246 64 K C -1.404 175.122 176.600 -0.123 0.000 0.976 64 K CA -0.439 55.736 56.287 -0.186 0.000 0.902 64 K CB 1.685 33.998 32.500 -0.313 0.000 1.172 64 K HN 0.584 nan 8.250 nan 0.000 0.452 65 R N 2.704 123.142 120.500 -0.103 0.000 2.563 65 R HA 0.304 4.644 4.340 0.001 0.000 0.262 65 R C -1.305 174.948 176.300 -0.080 0.000 1.128 65 R CA -0.786 55.264 56.100 -0.083 0.000 0.969 65 R CB 1.496 31.747 30.300 -0.082 0.000 1.251 65 R HN 0.495 nan 8.270 nan 0.000 0.442 66 R N 0.598 121.072 120.500 -0.043 0.000 2.810 66 R HA 0.526 4.867 4.340 0.001 0.000 0.245 66 R C -0.619 175.678 176.300 -0.006 0.000 1.168 66 R CA -0.413 55.680 56.100 -0.012 0.000 1.096 66 R CB 0.875 31.182 30.300 0.012 0.000 1.259 66 R HN 0.452 nan 8.270 nan 0.000 0.518 67 c N 2.575 121.176 118.600 0.003 0.000 2.401 67 c HA 0.581 5.151 4.570 0.001 0.000 0.365 67 c C -1.873 172.235 174.090 0.031 0.000 1.250 67 c CA -1.732 54.534 56.329 -0.105 0.000 2.131 67 c CB 0.091 42.369 42.510 -0.386 0.000 2.445 67 c HN 0.592 nan 8.230 nan 0.000 0.550 68 P HA 0.180 nan 4.420 nan 0.000 0.275 68 P C -0.477 177.062 177.300 0.398 0.000 1.270 68 P CA -0.048 63.204 63.100 0.253 0.000 0.791 68 P CB 0.210 32.065 31.700 0.258 0.000 1.089 69 S N -0.416 115.436 115.700 0.254 0.000 2.584 69 S HA 0.247 4.717 4.470 0.001 0.000 0.270 69 S C -2.095 172.585 174.600 0.134 0.000 1.346 69 S CA -0.880 57.431 58.200 0.185 0.000 1.018 69 S CB -1.177 62.076 63.200 0.088 0.000 0.899 69 S HN 0.342 nan 8.310 nan 0.000 0.542 70 P HA 0.134 nan 4.420 nan 0.000 0.271 70 P C -0.278 176.893 177.300 -0.215 0.000 1.233 70 P CA -0.367 62.585 63.100 -0.246 0.000 0.764 70 P CB 0.258 31.829 31.700 -0.214 0.000 0.825 71 R N 2.620 122.930 120.500 -0.317 0.000 2.446 71 R HA 0.143 4.484 4.340 0.001 0.000 0.314 71 R C -0.753 175.484 176.300 -0.105 0.000 1.003 71 R CA 0.416 56.407 56.100 -0.181 0.000 1.018 71 R CB -0.240 29.939 30.300 -0.202 0.000 0.945 71 R HN 0.415 nan 8.270 nan 0.000 0.419 72 D N 4.266 124.625 120.400 -0.069 0.000 2.380 72 D HA 0.182 4.822 4.640 0.001 0.000 0.230 72 D C 0.270 176.551 176.300 -0.031 0.000 1.154 72 D CA -0.340 53.632 54.000 -0.046 0.000 0.859 72 D CB 1.243 42.019 40.800 -0.040 0.000 1.045 72 D HN 0.434 nan 8.370 nan 0.000 0.495 73 I N 1.109 121.666 120.570 -0.022 0.000 4.202 73 I HA 0.043 4.214 4.170 0.001 0.000 0.242 73 I C 1.376 177.473 176.117 -0.035 0.000 1.483 73 I CA -0.184 61.097 61.300 -0.032 0.000 1.007 73 I CB 0.943 38.916 38.000 -0.045 0.000 1.638 73 I HN 0.201 nan 8.210 nan 0.000 0.682 74 D N 0.164 120.530 120.400 -0.058 0.000 2.262 74 D HA 0.060 4.701 4.640 0.001 0.000 0.212 74 D C -0.198 176.017 176.300 -0.142 0.000 0.964 74 D CA 0.854 54.819 54.000 -0.059 0.000 0.875 74 D CB 0.242 41.013 40.800 -0.048 0.000 0.996 74 D HN 0.335 nan 8.370 nan 0.000 0.497 75 N N -0.003 118.552 118.700 -0.242 0.000 2.577 75 N HA 0.424 5.165 4.740 0.001 0.000 0.275 75 N C -0.997 174.364 175.510 -0.248 0.000 1.091 75 N CA 0.050 52.858 53.050 -0.404 0.000 0.843 75 N CB 2.143 40.078 38.487 -0.919 0.000 1.295 75 N HN 0.023 nan 8.380 nan 0.000 0.530 76 G N 1.605 110.339 108.800 -0.110 0.000 2.093 76 G HA2 0.146 4.107 3.960 0.001 0.000 0.298 76 G HA3 0.146 4.107 3.960 0.001 0.000 0.298 76 G C -1.665 173.215 174.900 -0.035 0.000 1.713 76 G CA -0.571 44.572 45.100 0.070 0.000 0.907 76 G HN 0.346 nan 8.290 nan 0.000 0.702 77 Q N 0.770 120.489 119.800 -0.135 0.000 2.347 77 Q HA 0.661 5.001 4.340 0.001 0.000 0.271 77 Q C -0.459 175.316 176.000 -0.374 0.000 1.064 77 Q CA -1.127 54.533 55.803 -0.239 0.000 0.800 77 Q CB 2.726 31.390 28.738 -0.124 0.000 1.304 77 Q HN 0.634 nan 8.270 nan 0.000 0.438 78 L N -0.251 120.717 121.223 -0.426 0.000 2.362 78 L HA 0.652 4.992 4.340 0.001 0.000 0.271 78 L C -0.740 175.999 176.870 -0.218 0.000 1.002 78 L CA -0.626 53.981 54.840 -0.388 0.000 0.818 78 L CB 1.628 43.370 42.059 -0.529 0.000 1.298 78 L HN 0.642 nan 8.230 nan 0.000 0.420 79 D N 3.835 124.142 120.400 -0.154 0.000 2.863 79 D HA 0.437 5.077 4.640 0.001 0.000 0.323 79 D C -0.434 175.819 176.300 -0.077 0.000 1.286 79 D CA 0.022 53.962 54.000 -0.099 0.000 0.921 79 D CB 1.133 41.888 40.800 -0.074 0.000 1.024 79 D HN 0.297 nan 8.370 nan 0.000 0.505 80 I N 0.092 120.614 120.570 -0.079 0.000 2.582 80 I HA 0.285 4.455 4.170 0.001 0.000 0.292 80 I C 1.466 177.563 176.117 -0.034 0.000 1.066 80 I CA -0.863 60.409 61.300 -0.047 0.000 1.053 80 I CB 1.288 39.267 38.000 -0.037 0.000 1.241 80 I HN 0.041 nan 8.210 nan 0.000 0.421 81 G N 4.501 113.292 108.800 -0.015 0.000 2.609 81 G HA2 0.282 4.242 3.960 0.001 0.000 0.167 81 G HA3 0.282 4.242 3.960 0.001 0.000 0.167 81 G C 0.360 175.268 174.900 0.014 0.000 1.668 81 G CA 0.548 45.645 45.100 -0.005 0.000 0.886 81 G HN 0.816 nan 8.290 nan 0.000 0.378 82 G N -1.931 106.886 108.800 0.029 0.000 2.448 82 G HA2 0.556 4.517 3.960 0.001 0.000 0.324 82 G HA3 0.556 4.517 3.960 0.001 0.000 0.324 82 G C -1.800 173.137 174.900 0.062 0.000 1.203 82 G CA -0.203 44.928 45.100 0.053 0.000 0.954 82 G HN 0.790 nan 8.290 nan 0.000 0.480 83 V N 0.415 120.383 119.914 0.089 0.000 3.159 83 V HA 0.477 4.597 4.120 0.001 0.000 0.308 83 V C -0.574 175.562 176.094 0.070 0.000 1.190 83 V CA -0.682 61.661 62.300 0.073 0.000 1.037 83 V CB 2.332 34.198 31.823 0.072 0.000 1.060 83 V HN 0.849 nan 8.190 nan 0.000 0.437 84 D N 1.956 122.393 120.400 0.063 0.000 2.541 84 D HA 0.164 4.804 4.640 0.001 0.000 0.261 84 D C -0.741 175.634 176.300 0.124 0.000 1.415 84 D CA 1.003 55.049 54.000 0.077 0.000 1.059 84 D CB 0.584 41.429 40.800 0.074 0.000 0.971 84 D HN 0.336 nan 8.370 nan 0.000 0.308 85 F N -0.011 119.907 119.950 -0.053 0.000 3.167 85 F HA 0.456 4.984 4.527 0.001 0.000 0.389 85 F C -0.808 174.974 175.800 -0.031 0.000 1.233 85 F CA -0.219 57.734 58.000 -0.078 0.000 1.238 85 F CB 1.471 40.413 39.000 -0.097 0.000 1.971 85 F HN 0.196 nan 8.300 nan 0.000 0.651 86 G N 3.059 111.812 108.800 -0.078 0.000 3.411 86 G HA2 0.467 4.427 3.960 0.001 0.000 0.241 86 G HA3 0.467 4.427 3.960 0.001 0.000 0.241 86 G C -1.434 173.449 174.900 -0.028 0.000 3.906 86 G CA -0.093 44.983 45.100 -0.039 0.000 0.435 86 G HN 1.181 nan 8.290 nan 0.000 0.284 87 S N -1.006 114.662 115.700 -0.054 0.000 2.622 87 S HA 0.810 5.280 4.470 0.001 0.000 0.275 87 S C -0.670 173.892 174.600 -0.064 0.000 1.112 87 S CA -0.067 58.116 58.200 -0.029 0.000 0.837 87 S CB 1.389 64.585 63.200 -0.005 0.000 1.082 87 S HN 1.823 nan 8.310 nan 0.000 0.456 88 S N 1.647 117.282 115.700 -0.109 0.000 2.473 88 S HA 0.761 5.231 4.470 0.001 0.000 0.307 88 S C -0.154 174.342 174.600 -0.174 0.000 1.094 88 S CA -0.936 57.089 58.200 -0.293 0.000 1.070 88 S CB 0.794 63.764 63.200 -0.383 0.000 1.019 88 S HN 1.067 nan 8.310 nan 0.000 0.480 89 I N 1.250 121.734 120.570 -0.143 0.000 2.359 89 I HA 0.478 4.649 4.170 0.001 0.000 0.294 89 I C -0.316 175.759 176.117 -0.069 0.000 0.987 89 I CA -0.610 60.641 61.300 -0.082 0.000 1.225 89 I CB 0.315 38.280 38.000 -0.058 0.000 1.366 89 I HN 0.542 nan 8.210 nan 0.000 0.466 90 T N 5.671 120.169 114.554 -0.094 0.000 2.794 90 T HA 0.501 4.851 4.350 0.001 0.000 0.280 90 T C -0.680 173.980 174.700 -0.068 0.000 0.987 90 T CA -0.204 61.875 62.100 -0.035 0.000 0.993 90 T CB 0.889 69.730 68.868 -0.045 0.000 0.939 90 T HN 0.308 nan 8.240 nan 0.000 0.449 91 Y N 2.219 122.470 120.300 -0.080 0.000 2.330 91 Y HA 0.452 5.002 4.550 0.001 0.000 0.336 91 Y C 0.860 176.716 175.900 -0.073 0.000 1.036 91 Y CA -0.547 57.501 58.100 -0.086 0.000 1.125 91 Y CB 1.298 39.702 38.460 -0.095 0.000 1.194 91 Y HN 0.685 nan 8.280 nan 0.000 0.469 92 S N 2.636 118.339 115.700 0.006 0.000 2.473 92 S HA 0.802 5.272 4.470 0.001 0.000 0.307 92 S C -0.843 173.745 174.600 -0.021 0.000 1.094 92 S CA -0.660 57.534 58.200 -0.010 0.000 1.070 92 S CB 0.881 64.059 63.200 -0.037 0.000 1.019 92 S HN 0.612 nan 8.310 nan 0.000 0.480 93 c N 2.458 121.041 118.600 -0.028 0.000 2.848 93 c HA 0.636 5.207 4.570 0.001 0.000 0.317 93 c C -0.025 174.053 174.090 -0.020 0.000 1.260 93 c CA -0.851 55.433 56.329 -0.075 0.000 1.656 93 c CB 1.516 43.956 42.510 -0.118 0.000 2.174 93 c HN 1.019 nan 8.230 nan 0.000 0.479 94 N N 0.576 119.279 118.700 0.006 0.000 2.498 94 N HA 0.333 5.074 4.740 0.001 0.000 0.287 94 N C -0.253 175.326 175.510 0.115 0.000 1.097 94 N CA -0.079 53.025 53.050 0.090 0.000 0.973 94 N CB 0.724 39.314 38.487 0.172 0.000 1.153 94 N HN 0.772 nan 8.380 nan 0.000 0.472 95 S N 0.186 115.933 115.700 0.078 0.000 3.361 95 S HA 0.246 4.716 4.470 0.001 0.000 0.396 95 S C 0.965 175.594 174.600 0.049 0.000 1.165 95 S CA 0.315 58.541 58.200 0.043 0.000 1.192 95 S CB -0.758 62.463 63.200 0.036 0.000 0.843 95 S HN 0.847 nan 8.310 nan 0.000 0.528 96 G N 2.687 111.483 108.800 -0.006 0.000 2.033 96 G HA2 0.100 4.061 3.960 0.001 0.000 0.088 96 G HA3 0.100 4.061 3.960 0.001 0.000 0.088 96 G C -0.701 174.127 174.900 -0.121 0.000 0.790 96 G CA -0.586 44.476 45.100 -0.064 0.000 1.131 96 G HN 0.586 nan 8.290 nan 0.000 0.361 97 Y N 3.270 123.475 120.300 -0.157 0.000 2.890 97 Y HA 0.364 4.915 4.550 0.001 0.000 0.341 97 Y C 1.166 176.942 175.900 -0.206 0.000 1.269 97 Y CA 0.499 58.518 58.100 -0.135 0.000 1.517 97 Y CB 0.138 38.520 38.460 -0.130 0.000 1.314 97 Y HN 0.278 nan 8.280 nan 0.000 0.622 98 H N 2.542 121.677 119.070 0.107 0.000 2.529 98 H HA 0.399 4.955 4.556 0.001 0.000 0.348 98 H C -0.694 174.643 175.328 0.015 0.000 1.152 98 H CA -0.936 55.138 56.048 0.044 0.000 1.202 98 H CB 1.641 31.412 29.762 0.016 0.000 1.562 98 H HN 0.471 nan 8.280 nan 0.000 0.515 99 L N 3.579 124.871 121.223 0.114 0.000 2.319 99 L HA 0.226 4.566 4.340 0.001 0.000 0.280 99 L C 0.245 177.125 176.870 0.017 0.000 1.099 99 L CA -0.263 54.588 54.840 0.018 0.000 0.828 99 L CB 0.421 42.469 42.059 -0.019 0.000 1.150 99 L HN 0.358 nan 8.230 nan 0.000 0.442 100 I N 3.542 124.100 120.570 -0.021 0.000 2.310 100 I HA 0.664 4.834 4.170 0.001 0.000 0.287 100 I C 0.669 176.759 176.117 -0.045 0.000 1.073 100 I CA -0.034 61.251 61.300 -0.024 0.000 1.216 100 I CB 0.549 38.535 38.000 -0.023 0.000 1.415 100 I HN 0.751 nan 8.210 nan 0.000 0.480 101 G N 4.050 112.831 108.800 -0.033 0.000 2.368 101 G HA2 -0.005 3.956 3.960 0.001 0.000 0.302 101 G HA3 -0.005 3.956 3.960 0.001 0.000 0.302 101 G C -1.403 173.488 174.900 -0.015 0.000 1.329 101 G CA -0.886 44.195 45.100 -0.032 0.000 0.935 101 G HN 0.411 nan 8.290 nan 0.000 0.590 102 E N -0.034 120.166 120.200 0.001 0.000 2.415 102 E HA 0.317 4.667 4.350 0.001 0.000 0.262 102 E C -0.038 176.574 176.600 0.020 0.000 1.038 102 E CA 0.210 56.623 56.400 0.022 0.000 0.921 102 E CB 1.158 30.884 29.700 0.044 0.000 0.950 102 E HN 0.439 nan 8.360 nan 0.000 0.438 103 S N 4.184 119.903 115.700 0.032 0.000 2.835 103 S HA 0.288 4.759 4.470 0.001 0.000 0.286 103 S C -0.773 173.854 174.600 0.045 0.000 1.194 103 S CA -0.278 57.940 58.200 0.031 0.000 1.031 103 S CB -0.399 62.822 63.200 0.034 0.000 1.216 103 S HN 0.417 nan 8.310 nan 0.000 0.502 104 K N 1.860 122.286 120.400 0.043 0.000 2.848 104 K HA 0.052 4.373 4.320 0.001 0.000 0.308 104 K C -1.718 174.895 176.600 0.023 0.000 1.197 104 K CA -0.240 56.052 56.287 0.009 0.000 1.000 104 K CB 0.771 33.292 32.500 0.035 0.000 1.360 104 K HN 0.380 nan 8.250 nan 0.000 0.413 105 S N 2.493 118.177 115.700 -0.026 0.000 2.498 105 S HA 0.614 5.084 4.470 0.001 0.000 0.317 105 S C -1.465 173.155 174.600 0.032 0.000 1.090 105 S CA -0.473 57.780 58.200 0.089 0.000 1.089 105 S CB 0.446 63.776 63.200 0.215 0.000 0.997 105 S HN 0.362 nan 8.310 nan 0.000 0.470 106 Y N 0.193 120.623 120.300 0.216 0.000 2.570 106 Y HA 0.532 5.083 4.550 0.001 0.000 0.345 106 Y C 0.330 176.307 175.900 0.129 0.000 1.014 106 Y CA -0.890 57.286 58.100 0.127 0.000 1.063 106 Y CB 1.120 39.580 38.460 -0.001 0.000 1.272 106 Y HN 0.628 nan 8.280 nan 0.000 0.477 107 c N 2.551 121.133 118.600 -0.031 0.000 2.401 107 c HA 0.359 4.929 4.570 0.001 0.000 0.365 107 c C 0.012 174.007 174.090 -0.157 0.000 1.250 107 c CA -0.493 55.614 56.329 -0.371 0.000 2.131 107 c CB -0.244 41.746 42.510 -0.866 0.000 2.445 107 c HN 0.695 nan 8.230 nan 0.000 0.550 108 E N 2.958 123.141 120.200 -0.027 0.000 2.384 108 E HA 0.211 4.561 4.350 0.001 0.000 0.266 108 E C -0.683 176.034 176.600 0.194 0.000 1.012 108 E CA 0.170 56.598 56.400 0.047 0.000 0.901 108 E CB 0.783 30.508 29.700 0.041 0.000 0.967 108 E HN 0.598 nan 8.360 nan 0.000 0.435 109 L N -0.341 120.975 121.223 0.154 0.000 2.296 109 L HA 0.611 4.952 4.340 0.001 0.000 0.286 109 L C 0.877 177.794 176.870 0.077 0.000 1.023 109 L CA -0.375 54.654 54.840 0.314 0.000 0.812 109 L CB 1.735 43.928 42.059 0.223 0.000 1.223 109 L HN 0.449 nan 8.230 nan 0.000 0.421 110 G N 0.315 109.108 108.800 -0.011 0.000 2.768 110 G HA2 0.332 4.293 3.960 0.001 0.000 0.201 110 G HA3 0.332 4.293 3.960 0.001 0.000 0.201 110 G C 0.593 175.404 174.900 -0.149 0.000 1.089 110 G CA 0.933 45.961 45.100 -0.121 0.000 0.787 110 G HN 0.732 nan 8.290 nan 0.000 0.547 111 S N -2.117 113.473 115.700 -0.183 0.000 5.850 111 S HA 0.203 4.674 4.470 0.001 0.000 0.129 111 S C 1.361 175.833 174.600 -0.214 0.000 1.325 111 S CA 1.244 59.330 58.200 -0.189 0.000 1.100 111 S CB -0.140 62.945 63.200 -0.193 0.000 1.972 111 S HN 0.102 nan 8.310 nan 0.000 0.645 112 T N 0.920 115.282 114.554 -0.320 0.000 3.125 112 T HA 0.324 4.675 4.350 0.001 0.000 0.252 112 T C 1.743 176.002 174.700 -0.736 0.000 0.981 112 T CA 0.629 62.541 62.100 -0.312 0.000 1.069 112 T CB -1.106 67.687 68.868 -0.124 0.000 1.091 112 T HN 0.614 nan 8.240 nan 0.000 0.460 113 G N 2.084 110.544 108.800 -0.568 0.000 2.896 113 G HA2 -0.056 3.904 3.960 0.001 0.000 0.225 113 G HA3 -0.056 3.904 3.960 0.001 0.000 0.225 113 G C 0.273 174.719 174.900 -0.756 0.000 1.265 113 G CA 1.310 46.098 45.100 -0.520 0.000 0.778 113 G HN 0.705 nan 8.290 nan 0.000 0.714 114 S N -3.060 112.137 115.700 -0.838 0.000 2.798 114 S HA 0.394 4.864 4.470 0.001 0.000 0.277 114 S C -0.765 173.722 174.600 -0.188 0.000 0.840 114 S CA -0.461 57.468 58.200 -0.451 0.000 0.967 114 S CB 0.738 63.940 63.200 0.003 0.000 1.219 114 S HN 0.581 nan 8.310 nan 0.000 0.481 115 M N 1.246 120.835 119.600 -0.018 0.000 3.262 115 M HA 0.611 5.091 4.480 0.001 0.000 0.297 115 M C -0.970 175.298 176.300 -0.053 0.000 1.356 115 M CA -0.649 54.630 55.300 -0.036 0.000 0.757 115 M CB 1.469 34.058 32.600 -0.019 0.000 1.851 115 M HN 0.606 nan 8.290 nan 0.000 0.428 116 V N -0.061 119.842 119.914 -0.019 0.000 3.133 116 V HA 0.128 4.249 4.120 0.001 0.000 0.305 116 V C -0.436 175.669 176.094 0.019 0.000 1.084 116 V CA -0.536 61.777 62.300 0.022 0.000 1.089 116 V CB 0.210 32.084 31.823 0.086 0.000 1.073 116 V HN 0.785 nan 8.190 nan 0.000 0.477 117 W N 1.087 122.420 121.300 0.055 0.000 2.093 117 W HA 0.228 4.889 4.660 0.001 0.000 0.352 117 W C 1.572 178.116 176.519 0.042 0.000 1.294 117 W CA 0.189 57.566 57.345 0.053 0.000 1.290 117 W CB 0.083 29.571 29.460 0.046 0.000 1.149 117 W HN 0.609 nan 8.180 nan 0.000 0.606 118 N N 1.037 119.940 118.700 0.339 0.000 2.288 118 N HA 0.065 4.805 4.740 0.001 0.000 0.199 118 N C -1.943 173.657 175.510 0.150 0.000 1.043 118 N CA 0.301 53.469 53.050 0.198 0.000 0.947 118 N CB -1.359 37.236 38.487 0.178 0.000 1.140 118 N HN 0.043 nan 8.380 nan 0.000 0.490 119 P HA 0.179 nan 4.420 nan 0.000 0.276 119 P C -0.082 177.197 177.300 -0.034 0.000 1.264 119 P CA 0.571 63.682 63.100 0.018 0.000 0.769 119 P CB 1.494 33.176 31.700 -0.030 0.000 0.840 120 E N 2.332 122.508 120.200 -0.039 0.000 2.783 120 E HA 0.051 4.401 4.350 0.001 0.000 0.205 120 E C 1.529 178.086 176.600 -0.071 0.000 0.955 120 E CA 0.329 56.688 56.400 -0.068 0.000 1.594 120 E CB 0.089 29.790 29.700 0.002 0.000 1.686 120 E HN 0.265 nan 8.360 nan 0.000 0.902 121 A N 2.323 125.118 122.820 -0.041 0.000 1.972 121 A HA 0.012 4.333 4.320 0.001 0.000 0.219 121 A C -1.293 176.256 177.584 -0.058 0.000 1.169 121 A CA 0.812 52.827 52.037 -0.038 0.000 0.635 121 A CB -1.420 17.568 19.000 -0.020 0.000 0.810 121 A HN 0.201 nan 8.150 nan 0.000 0.446 122 P HA 0.493 nan 4.420 nan 0.000 0.287 122 P C -0.875 176.342 177.300 -0.139 0.000 1.281 122 P CA -0.146 62.898 63.100 -0.095 0.000 0.781 122 P CB 1.027 32.669 31.700 -0.096 0.000 0.903 123 I N 2.027 122.533 120.570 -0.107 0.000 2.982 123 I HA 0.401 4.572 4.170 0.001 0.000 0.312 123 I C 0.068 176.130 176.117 -0.092 0.000 1.041 123 I CA -1.092 60.138 61.300 -0.116 0.000 1.053 123 I CB 1.026 38.978 38.000 -0.081 0.000 1.248 123 I HN 0.292 nan 8.210 nan 0.000 0.471 124 c N 2.627 121.163 118.600 -0.106 0.000 2.246 124 c HA 0.733 5.304 4.570 0.001 0.000 0.329 124 c C -0.094 174.019 174.090 0.039 0.000 1.221 124 c CA 0.378 56.666 56.329 -0.068 0.000 1.697 124 c CB -1.616 40.798 42.510 -0.160 0.000 2.312 124 c HN 0.904 nan 8.230 nan 0.000 0.509 125 E N 2.144 122.434 120.200 0.151 0.000 2.429 125 E HA 0.404 4.754 4.350 0.001 0.000 0.277 125 E C -0.952 175.722 176.600 0.123 0.000 1.130 125 E CA -0.443 56.087 56.400 0.217 0.000 0.875 125 E CB 1.728 31.497 29.700 0.115 0.000 1.443 125 E HN 0.592 nan 8.360 nan 0.000 0.444 126 S N 0.369 116.091 115.700 0.037 0.000 3.956 126 S HA -0.045 4.426 4.470 0.001 0.000 0.685 126 S C -1.507 173.102 174.600 0.015 0.000 0.569 126 S CA 0.343 58.551 58.200 0.014 0.000 1.348 126 S CB -0.821 62.397 63.200 0.031 0.000 0.726 126 S HN 0.921 nan 8.310 nan 0.000 0.895 127 V N 1.482 121.344 119.914 -0.086 0.000 3.108 127 V HA -0.016 4.105 4.120 0.001 0.000 0.431 127 V C -0.468 175.469 176.094 -0.262 0.000 0.680 127 V CA 1.233 63.459 62.300 -0.123 0.000 1.948 127 V CB -0.660 31.141 31.823 -0.038 0.000 2.432 127 V HN 1.248 nan 8.190 nan 0.000 0.487 128 K N 3.855 124.028 120.400 -0.378 0.000 2.597 128 K HA 0.919 5.239 4.320 0.001 0.000 0.282 128 K C -1.260 175.059 176.600 -0.469 0.000 0.975 128 K CA -0.687 55.222 56.287 -0.629 0.000 0.867 128 K CB 1.923 33.628 32.500 -1.325 0.000 1.465 128 K HN 0.307 nan 8.250 nan 0.000 0.417 129 c N 1.253 119.620 118.600 -0.387 0.000 2.563 129 c HA 0.554 5.125 4.570 0.001 0.000 0.314 129 c C -0.604 173.448 174.090 -0.064 0.000 1.199 129 c CA -0.452 55.719 56.329 -0.263 0.000 1.564 129 c CB 1.432 43.865 42.510 -0.129 0.000 2.173 129 c HN 0.807 nan 8.230 nan 0.000 0.485 130 Q N 0.300 120.112 119.800 0.021 0.000 2.427 130 Q HA 0.436 4.777 4.340 0.001 0.000 0.232 130 Q C -0.155 176.103 176.000 0.430 0.000 1.018 130 Q CA -0.394 55.613 55.803 0.341 0.000 0.965 130 Q CB 1.561 30.446 28.738 0.245 0.000 1.232 130 Q HN 0.740 nan 8.270 nan 0.000 0.510 131 S N 1.463 117.394 115.700 0.386 0.000 2.481 131 S HA 0.213 4.684 4.470 0.001 0.000 0.276 131 S C -2.298 172.273 174.600 -0.048 0.000 1.247 131 S CA -1.253 56.924 58.200 -0.040 0.000 1.053 131 S CB 0.131 63.172 63.200 -0.264 0.000 0.925 131 S HN 0.177 nan 8.310 nan 0.000 0.491 132 P HA 0.056 nan 4.420 nan 0.000 0.259 132 P C -2.443 174.593 177.300 -0.440 0.000 1.155 132 P CA -0.625 62.156 63.100 -0.530 0.000 0.759 132 P CB -0.369 30.853 31.700 -0.798 0.000 0.753 133 P HA 0.018 nan 4.420 nan 0.000 0.271 133 P C -0.276 177.005 177.300 -0.032 0.000 1.216 133 P CA -0.054 62.987 63.100 -0.098 0.000 0.771 133 P CB 0.339 32.008 31.700 -0.053 0.000 0.864 134 S N 3.400 119.112 115.700 0.020 0.000 2.516 134 S HA 0.297 4.767 4.470 0.001 0.000 0.282 134 S C 0.790 175.393 174.600 0.005 0.000 1.286 134 S CA -0.632 57.614 58.200 0.077 0.000 1.066 134 S CB -0.485 62.757 63.200 0.071 0.000 0.884 134 S HN 0.427 nan 8.310 nan 0.000 0.491 135 I N 0.716 121.274 120.570 -0.020 0.000 3.468 135 I HA 0.383 4.554 4.170 0.001 0.000 0.276 135 I C 1.504 177.561 176.117 -0.100 0.000 1.182 135 I CA -0.953 60.273 61.300 -0.124 0.000 0.881 135 I CB -0.232 37.611 38.000 -0.262 0.000 1.609 135 I HN 0.548 nan 8.210 nan 0.000 0.780 136 S N 0.538 116.164 115.700 -0.122 0.000 2.398 136 S HA -0.184 4.287 4.470 0.001 0.000 0.220 136 S C 0.583 175.114 174.600 -0.116 0.000 1.038 136 S CA 1.862 60.001 58.200 -0.102 0.000 1.080 136 S CB -0.672 62.469 63.200 -0.098 0.000 1.039 136 S HN 0.745 nan 8.310 nan 0.000 0.419 137 N N 0.688 119.274 118.700 -0.190 0.000 2.746 137 N HA 0.577 5.317 4.740 0.001 0.000 0.250 137 N C -0.616 174.715 175.510 -0.298 0.000 1.146 137 N CA -0.026 52.889 53.050 -0.225 0.000 0.828 137 N CB 1.546 39.881 38.487 -0.253 0.000 1.158 137 N HN 0.424 nan 8.380 nan 0.000 0.519 138 G N 0.724 109.424 108.800 -0.167 0.000 2.667 138 G HA2 0.573 4.533 3.960 0.001 0.000 0.294 138 G HA3 0.573 4.533 3.960 0.001 0.000 0.294 138 G C -1.270 173.620 174.900 -0.018 0.000 1.467 138 G CA -0.684 44.347 45.100 -0.116 0.000 0.852 138 G HN 0.218 nan 8.290 nan 0.000 0.521 139 R N -0.732 119.761 120.500 -0.011 0.000 2.873 139 R HA 0.694 5.034 4.340 0.001 0.000 0.264 139 R C -0.592 175.687 176.300 -0.035 0.000 1.026 139 R CA -0.984 55.082 56.100 -0.058 0.000 1.002 139 R CB 1.425 31.645 30.300 -0.134 0.000 1.174 139 R HN 0.869 nan 8.270 nan 0.000 0.488 140 H N -1.313 117.661 119.070 -0.160 0.000 2.481 140 H HA 0.539 5.095 4.556 0.001 0.000 0.333 140 H C -0.921 174.267 175.328 -0.234 0.000 1.066 140 H CA -0.814 55.030 56.048 -0.339 0.000 1.209 140 H CB 1.046 30.511 29.762 -0.496 0.000 1.445 140 H HN 0.213 nan 8.280 nan 0.000 0.488 141 N N 2.483 121.090 118.700 -0.154 0.000 2.399 141 N HA 0.477 5.218 4.740 0.001 0.000 0.280 141 N C -0.866 174.588 175.510 -0.094 0.000 1.008 141 N CA -0.481 52.487 53.050 -0.137 0.000 0.894 141 N CB 2.233 40.631 38.487 -0.149 0.000 1.273 141 N HN 0.946 nan 8.380 nan 0.000 0.486 142 G N 0.827 109.604 108.800 -0.038 0.000 2.690 142 G HA2 0.347 4.308 3.960 0.001 0.000 0.293 142 G HA3 0.347 4.308 3.960 0.001 0.000 0.293 142 G C -0.241 174.669 174.900 0.016 0.000 1.399 142 G CA -0.350 44.789 45.100 0.065 0.000 0.890 142 G HN 0.402 nan 8.290 nan 0.000 0.485 143 Y N 0.205 120.570 120.300 0.109 0.000 2.089 143 Y HA -0.018 4.533 4.550 0.001 0.000 0.282 143 Y C 2.293 178.261 175.900 0.113 0.000 1.139 143 Y CA 1.848 59.991 58.100 0.072 0.000 1.123 143 Y CB 0.142 38.616 38.460 0.022 0.000 0.980 143 Y HN 0.643 nan 8.280 nan 0.000 0.493 144 E N -0.033 120.399 120.200 0.386 0.000 3.388 144 E HA 0.159 4.510 4.350 0.001 0.000 0.271 144 E C -0.300 176.385 176.600 0.141 0.000 0.808 144 E CA -0.288 56.261 56.400 0.248 0.000 1.710 144 E CB 0.136 29.984 29.700 0.246 0.000 1.831 144 E HN 0.117 nan 8.360 nan 0.000 0.541 145 D N -0.391 120.002 120.400 -0.012 0.000 2.995 145 D HA 0.245 4.886 4.640 0.001 0.000 0.208 145 D C 0.046 176.067 176.300 -0.465 0.000 1.222 145 D CA -0.402 53.417 54.000 -0.300 0.000 1.201 145 D CB -0.314 40.264 40.800 -0.370 0.000 1.099 145 D HN 0.201 nan 8.370 nan 0.000 0.449 146 F N 1.416 121.258 119.950 -0.181 0.000 2.571 146 F HA 0.094 4.622 4.527 0.001 0.000 0.384 146 F C -0.147 175.615 175.800 -0.063 0.000 1.058 146 F CA -0.390 57.506 58.000 -0.174 0.000 1.200 146 F CB -0.406 38.623 39.000 0.048 0.000 1.077 146 F HN 0.067 nan 8.300 nan 0.000 0.558 147 Y N 1.818 122.274 120.300 0.260 0.000 2.555 147 Y HA 0.539 5.089 4.550 0.001 0.000 0.326 147 Y C 0.501 176.466 175.900 0.108 0.000 0.984 147 Y CA -1.620 56.581 58.100 0.169 0.000 1.298 147 Y CB -0.439 38.103 38.460 0.137 0.000 1.094 147 Y HN 0.929 nan 8.280 nan 0.000 0.500 148 T N -0.598 114.091 114.554 0.225 0.000 0.595 148 T HA -0.375 3.976 4.350 0.001 0.000 0.770 148 T C 0.255 174.963 174.700 0.013 0.000 0.990 148 T CA 1.574 63.729 62.100 0.091 0.000 4.051 148 T CB -1.028 67.888 68.868 0.080 0.000 2.290 148 T HN 0.697 nan 8.240 nan 0.000 0.399 149 D N 0.590 120.980 120.400 -0.017 0.000 2.789 149 D HA 0.462 5.102 4.640 0.001 0.000 0.258 149 D C 1.290 177.584 176.300 -0.010 0.000 1.215 149 D CA 0.667 54.633 54.000 -0.057 0.000 1.113 149 D CB -0.447 40.313 40.800 -0.068 0.000 0.953 149 D HN 1.087 nan 8.370 nan 0.000 0.252 150 G N -0.278 108.516 108.800 -0.009 0.000 2.255 150 G HA2 0.414 4.375 3.960 0.001 0.000 0.267 150 G HA3 0.414 4.375 3.960 0.001 0.000 0.267 150 G C -0.381 174.539 174.900 0.033 0.000 1.177 150 G CA 0.616 45.724 45.100 0.014 0.000 1.027 150 G HN 0.420 nan 8.290 nan 0.000 0.437 151 S N 0.377 116.112 115.700 0.059 0.000 2.656 151 S HA 0.636 5.107 4.470 0.001 0.000 0.273 151 S C -0.846 173.788 174.600 0.057 0.000 1.168 151 S CA -0.899 57.328 58.200 0.046 0.000 0.817 151 S CB 1.715 64.947 63.200 0.054 0.000 1.146 151 S HN 0.601 nan 8.310 nan 0.000 0.475 152 V N 1.646 121.564 119.914 0.006 0.000 2.439 152 V HA 0.560 4.680 4.120 0.001 0.000 0.282 152 V C -0.326 175.770 176.094 0.003 0.000 1.039 152 V CA -0.559 61.755 62.300 0.024 0.000 0.913 152 V CB 1.023 32.853 31.823 0.013 0.000 0.983 152 V HN 0.751 nan 8.190 nan 0.000 0.460 153 V N 3.646 123.617 119.914 0.095 0.000 2.483 153 V HA 0.613 4.734 4.120 0.001 0.000 0.295 153 V C 0.193 176.333 176.094 0.077 0.000 1.035 153 V CA -0.377 61.999 62.300 0.126 0.000 0.896 153 V CB 1.815 33.786 31.823 0.246 0.000 0.986 153 V HN 0.951 nan 8.190 nan 0.000 0.447 154 T N 3.329 117.889 114.554 0.011 0.000 2.863 154 T HA 0.710 5.060 4.350 0.001 0.000 0.285 154 T C -1.198 173.452 174.700 -0.083 0.000 1.009 154 T CA -0.414 61.685 62.100 -0.001 0.000 0.989 154 T CB 1.423 70.267 68.868 -0.040 0.000 1.004 154 T HN 0.486 nan 8.240 nan 0.000 0.455 155 Y N 0.223 120.486 120.300 -0.062 0.000 2.536 155 Y HA 0.612 5.163 4.550 0.002 0.000 0.347 155 Y C 0.320 176.153 175.900 -0.110 0.000 1.000 155 Y CA -0.597 57.453 58.100 -0.083 0.000 1.051 155 Y CB 2.465 40.855 38.460 -0.117 0.000 1.259 155 Y HN 0.624 nan 8.280 nan 0.000 0.468 156 S N 0.818 116.556 115.700 0.063 0.000 2.600 156 S HA 0.738 5.209 4.470 0.001 0.000 0.300 156 S C -1.209 173.363 174.600 -0.046 0.000 1.087 156 S CA -0.566 57.616 58.200 -0.029 0.000 0.965 156 S CB 1.329 64.491 63.200 -0.064 0.000 1.089 156 S HN 0.668 nan 8.310 nan 0.000 0.496 157 c N 1.527 120.077 118.600 -0.082 0.000 2.771 157 c HA 0.552 5.123 4.570 0.001 0.000 0.333 157 c C -0.185 173.879 174.090 -0.043 0.000 1.267 157 c CA -1.141 55.125 56.329 -0.105 0.000 1.721 157 c CB 1.225 43.670 42.510 -0.109 0.000 2.222 157 c HN 0.797 nan 8.230 nan 0.000 0.485 158 N N 1.208 119.899 118.700 -0.016 0.000 2.422 158 N HA 0.133 4.873 4.740 0.001 0.000 0.266 158 N C -0.476 175.113 175.510 0.131 0.000 1.007 158 N CA 0.041 53.120 53.050 0.048 0.000 0.941 158 N CB 1.127 39.640 38.487 0.043 0.000 1.115 158 N HN 0.685 nan 8.380 nan 0.000 0.492 159 S N 1.589 117.334 115.700 0.075 0.000 3.864 159 S HA -0.063 4.408 4.470 0.001 0.000 0.350 159 S C 1.132 175.771 174.600 0.065 0.000 0.583 159 S CA 0.658 58.897 58.200 0.065 0.000 1.690 159 S CB -0.881 62.341 63.200 0.037 0.000 1.356 159 S HN 0.928 nan 8.310 nan 0.000 0.468 160 G N 1.343 110.185 108.800 0.072 0.000 2.511 160 G HA2 -0.001 3.960 3.960 0.001 0.000 0.205 160 G HA3 -0.001 3.960 3.960 0.001 0.000 0.205 160 G C -0.729 174.137 174.900 -0.057 0.000 1.098 160 G CA -0.890 44.209 45.100 -0.002 0.000 0.812 160 G HN 0.589 nan 8.290 nan 0.000 0.497 161 Y N -0.693 119.601 120.300 -0.010 0.000 2.624 161 Y HA 0.663 5.214 4.550 0.001 0.000 0.334 161 Y C 0.086 175.950 175.900 -0.059 0.000 1.155 161 Y CA -0.625 57.454 58.100 -0.035 0.000 1.046 161 Y CB 2.223 40.651 38.460 -0.054 0.000 1.316 161 Y HN 0.290 nan 8.280 nan 0.000 0.457 162 S N 2.074 117.863 115.700 0.149 0.000 2.599 162 S HA 0.634 5.104 4.470 0.001 0.000 0.287 162 S C -1.788 172.756 174.600 -0.094 0.000 1.105 162 S CA -0.744 57.437 58.200 -0.031 0.000 0.899 162 S CB 1.442 64.692 63.200 0.082 0.000 1.100 162 S HN 0.311 nan 8.310 nan 0.000 0.482 163 L N 2.725 123.808 121.223 -0.234 0.000 2.307 163 L HA 0.530 4.871 4.340 0.001 0.000 0.282 163 L C -0.668 176.135 176.870 -0.113 0.000 1.051 163 L CA -0.387 54.343 54.840 -0.184 0.000 0.804 163 L CB 0.964 42.888 42.059 -0.225 0.000 1.197 163 L HN 0.541 nan 8.230 nan 0.000 0.431 164 I N 2.580 123.088 120.570 -0.104 0.000 2.354 164 I HA 0.738 4.908 4.170 0.001 0.000 0.286 164 I C 0.570 176.635 176.117 -0.086 0.000 1.007 164 I CA -0.230 61.020 61.300 -0.084 0.000 1.167 164 I CB 0.740 38.695 38.000 -0.074 0.000 1.320 164 I HN 0.673 nan 8.210 nan 0.000 0.458 165 G N 4.692 113.453 108.800 -0.065 0.000 2.489 165 G HA2 0.223 4.183 3.960 0.001 0.000 0.305 165 G HA3 0.223 4.183 3.960 0.001 0.000 0.305 165 G C -0.479 174.406 174.900 -0.025 0.000 1.311 165 G CA -0.457 44.615 45.100 -0.046 0.000 0.813 165 G HN 0.463 nan 8.290 nan 0.000 0.480 166 N N -0.839 117.858 118.700 -0.005 0.000 1.926 166 N HA 0.281 5.022 4.740 0.001 0.000 0.224 166 N C 1.094 176.612 175.510 0.014 0.000 1.082 166 N CA 1.257 54.310 53.050 0.006 0.000 1.048 166 N CB 0.373 38.870 38.487 0.017 0.000 1.362 166 N HN 0.861 nan 8.380 nan 0.000 0.515 167 S N -1.221 114.495 115.700 0.027 0.000 2.539 167 S HA 0.657 5.128 4.470 0.001 0.000 0.185 167 S C -0.389 174.238 174.600 0.045 0.000 1.181 167 S CA -0.202 58.019 58.200 0.035 0.000 1.216 167 S CB 0.052 63.271 63.200 0.032 0.000 1.476 167 S HN 0.818 nan 8.310 nan 0.000 0.395 168 G N 0.444 109.276 108.800 0.053 0.000 2.318 168 G HA2 0.347 4.307 3.960 0.001 0.000 0.302 168 G HA3 0.347 4.307 3.960 0.001 0.000 0.302 168 G C -1.503 173.454 174.900 0.095 0.000 1.633 168 G CA -0.587 44.555 45.100 0.070 0.000 0.965 168 G HN 0.771 nan 8.290 nan 0.000 0.698 169 V N 1.411 121.406 119.914 0.135 0.000 2.439 169 V HA 0.736 4.857 4.120 0.001 0.000 0.282 169 V C 0.149 176.386 176.094 0.238 0.000 1.039 169 V CA -0.668 61.749 62.300 0.196 0.000 0.913 169 V CB 1.324 33.292 31.823 0.242 0.000 0.983 169 V HN 0.837 nan 8.190 nan 0.000 0.460 170 L N 5.427 126.796 121.223 0.243 0.000 2.362 170 L HA 0.849 5.189 4.340 0.001 0.000 0.271 170 L C -0.654 176.344 176.870 0.212 0.000 1.002 170 L CA 0.049 55.008 54.840 0.198 0.000 0.818 170 L CB 1.733 43.860 42.059 0.114 0.000 1.298 170 L HN 0.915 nan 8.230 nan 0.000 0.420 171 c N 2.337 121.001 118.600 0.106 0.000 2.686 171 c HA 0.773 5.344 4.570 0.001 0.000 0.318 171 c C -0.245 173.790 174.090 -0.091 0.000 1.160 171 c CA -0.287 55.997 56.329 -0.075 0.000 1.396 171 c CB 1.354 43.668 42.510 -0.326 0.000 1.924 171 c HN 0.865 nan 8.230 nan 0.000 0.471 172 S N 2.733 118.363 115.700 -0.117 0.000 2.569 172 S HA 0.576 5.046 4.470 0.001 0.000 0.215 172 S C 0.421 174.952 174.600 -0.115 0.000 1.096 172 S CA 0.655 58.800 58.200 -0.093 0.000 1.183 172 S CB -0.469 62.703 63.200 -0.047 0.000 1.324 172 S HN 2.427 nan 8.310 nan 0.000 0.421 173 G N 0.268 108.966 108.800 -0.171 0.000 2.240 173 G HA2 0.280 4.241 3.960 0.001 0.000 0.181 173 G HA3 0.280 4.241 3.960 0.001 0.000 0.181 173 G C 0.577 175.350 174.900 -0.211 0.000 1.028 173 G CA -0.040 44.954 45.100 -0.175 0.000 0.760 173 G HN 1.621 nan 8.290 nan 0.000 0.508 174 G N -0.735 107.894 108.800 -0.285 0.000 2.932 174 G HA2 0.333 4.294 3.960 0.001 0.000 0.180 174 G HA3 0.333 4.294 3.960 0.001 0.000 0.180 174 G C -0.617 174.104 174.900 -0.298 0.000 1.072 174 G CA 0.410 45.326 45.100 -0.308 0.000 0.997 174 G HN 1.044 nan 8.290 nan 0.000 0.541 175 E N -1.263 118.687 120.200 -0.417 0.000 2.552 175 E HA 0.335 4.686 4.350 0.001 0.000 0.297 175 E C -1.261 175.141 176.600 -0.329 0.000 1.038 175 E CA -0.858 55.367 56.400 -0.292 0.000 0.856 175 E CB 1.456 31.079 29.700 -0.128 0.000 1.222 175 E HN 0.270 nan 8.360 nan 0.000 0.422 176 W N 2.023 123.332 121.300 0.015 0.000 2.429 176 W HA 0.381 5.042 4.660 0.001 0.000 0.314 176 W C 0.141 176.669 176.519 0.016 0.000 1.062 176 W CA -0.625 56.736 57.345 0.027 0.000 1.211 176 W CB 1.724 31.207 29.460 0.039 0.000 1.305 176 W HN 0.383 nan 8.180 nan 0.000 0.476 177 S N 1.887 117.731 115.700 0.241 0.000 2.112 177 S HA 0.454 4.925 4.470 0.001 0.000 0.151 177 S C -1.149 173.522 174.600 0.119 0.000 1.723 177 S CA -0.628 57.655 58.200 0.138 0.000 1.263 177 S CB 0.544 63.792 63.200 0.079 0.000 1.194 177 S HN 0.487 nan 8.310 nan 0.000 0.419 178 D N 1.708 122.176 120.400 0.114 0.000 2.550 178 D HA 0.172 4.812 4.640 0.001 0.000 0.135 178 D C -3.115 173.194 176.300 0.016 0.000 1.072 178 D CA -0.117 53.921 54.000 0.063 0.000 1.405 178 D CB 1.084 41.929 40.800 0.074 0.000 1.961 178 D HN 0.284 nan 8.370 nan 0.000 0.712 179 P HA 0.332 nan 4.420 nan 0.000 0.281 179 P C -2.622 174.567 177.300 -0.184 0.000 1.286 179 P CA -1.313 61.725 63.100 -0.103 0.000 0.772 179 P CB 0.525 32.183 31.700 -0.071 0.000 0.862 180 P HA 0.208 nan 4.420 nan 0.000 0.287 180 P C -0.782 176.278 177.300 -0.401 0.000 1.294 180 P CA 0.003 62.809 63.100 -0.490 0.000 0.776 180 P CB 0.741 31.746 31.700 -1.158 0.000 0.889 181 T N 0.694 115.083 114.554 -0.275 0.000 2.886 181 T HA 0.365 4.716 4.350 0.001 0.000 0.292 181 T C -0.612 173.977 174.700 -0.186 0.000 1.012 181 T CA -0.542 61.431 62.100 -0.211 0.000 0.982 181 T CB 0.504 69.292 68.868 -0.134 0.000 1.018 181 T HN 0.327 nan 8.240 nan 0.000 0.451 182 c N 3.878 122.348 118.600 -0.216 0.000 2.239 182 c HA 0.646 5.217 4.570 0.001 0.000 0.325 182 c C 0.120 174.214 174.090 0.007 0.000 1.231 182 c CA -0.526 55.662 56.329 -0.234 0.000 1.652 182 c CB -0.463 41.694 42.510 -0.590 0.000 2.284 182 c HN 0.758 nan 8.230 nan 0.000 0.499 183 Q N 1.792 121.725 119.800 0.221 0.000 2.433 183 Q HA 0.557 4.897 4.340 0.001 0.000 0.279 183 Q C -1.014 175.110 176.000 0.207 0.000 1.105 183 Q CA -0.681 55.280 55.803 0.263 0.000 0.815 183 Q CB 2.423 31.209 28.738 0.080 0.000 1.403 183 Q HN 0.629 nan 8.270 nan 0.000 0.435 184 I N 1.012 121.584 120.570 0.003 0.000 2.287 184 I HA 0.366 4.537 4.170 0.001 0.000 0.290 184 I C -0.249 175.843 176.117 -0.042 0.000 1.069 184 I CA -0.342 60.889 61.300 -0.117 0.000 1.237 184 I CB 1.085 38.932 38.000 -0.255 0.000 1.418 184 I HN 0.074 nan 8.210 nan 0.000 0.481 185 V N 6.293 126.200 119.914 -0.011 0.000 2.852 185 V HA 0.549 4.670 4.120 0.001 0.000 0.300 185 V C -1.259 174.841 176.094 0.011 0.000 1.205 185 V CA -0.566 61.729 62.300 -0.008 0.000 0.940 185 V CB 2.296 34.106 31.823 -0.021 0.000 1.047 185 V HN 0.621 nan 8.190 nan 0.000 0.429 186 K N 4.498 124.901 120.400 0.006 0.000 2.324 186 K HA 0.672 4.993 4.320 0.001 0.000 0.253 186 K C -1.074 175.529 176.600 0.006 0.000 0.932 186 K CA -0.139 56.160 56.287 0.020 0.000 0.799 186 K CB 1.904 34.416 32.500 0.020 0.000 1.154 186 K HN 0.740 nan 8.250 nan 0.000 0.425 187 c N 5.364 123.959 118.600 -0.008 0.000 2.347 187 c HA 0.510 5.080 4.570 0.001 0.000 0.353 187 c C -2.067 172.165 174.090 0.236 0.000 1.273 187 c CA -1.414 54.902 56.329 -0.021 0.000 1.861 187 c CB -0.020 42.251 42.510 -0.399 0.000 2.420 187 c HN 0.642 nan 8.230 nan 0.000 0.542 188 P HA 0.222 nan 4.420 nan 0.000 0.281 188 P C -0.876 176.659 177.300 0.393 0.000 1.264 188 P CA -0.323 62.962 63.100 0.308 0.000 0.824 188 P CB 0.390 32.242 31.700 0.253 0.000 1.092 189 H N 0.905 120.133 119.070 0.263 0.000 3.167 189 H HA 0.024 4.581 4.556 0.001 0.000 0.306 189 H C -1.408 173.939 175.328 0.031 0.000 0.965 189 H CA -0.326 55.830 56.048 0.180 0.000 1.408 189 H CB -0.812 29.018 29.762 0.114 0.000 1.406 189 H HN 0.281 nan 8.280 nan 0.000 0.576 190 P HA -0.028 nan 4.420 nan 0.000 0.266 190 P C -0.413 176.839 177.300 -0.079 0.000 1.215 190 P CA -0.234 62.727 63.100 -0.232 0.000 0.763 190 P CB 0.412 32.043 31.700 -0.114 0.000 0.806 191 T N 2.324 116.773 114.554 -0.176 0.000 2.729 191 T HA 0.636 4.986 4.350 0.001 0.000 0.296 191 T C -0.013 174.577 174.700 -0.182 0.000 0.928 191 T CA -0.622 61.407 62.100 -0.119 0.000 1.045 191 T CB 0.223 69.033 68.868 -0.097 0.000 0.902 191 T HN 0.392 nan 8.240 nan 0.000 0.500 192 I N 1.850 122.329 120.570 -0.151 0.000 2.752 192 I HA 0.376 4.546 4.170 0.001 0.000 0.295 192 I C 0.707 176.737 176.117 -0.144 0.000 1.219 192 I CA -0.459 60.707 61.300 -0.223 0.000 1.030 192 I CB 2.209 39.989 38.000 -0.367 0.000 1.259 192 I HN 0.662 nan 8.210 nan 0.000 0.423 193 S N 4.249 119.852 115.700 -0.163 0.000 2.329 193 S HA 0.153 4.624 4.470 0.001 0.000 0.215 193 S C 0.403 174.935 174.600 -0.113 0.000 1.031 193 S CA 0.706 58.829 58.200 -0.127 0.000 0.985 193 S CB -0.079 63.035 63.200 -0.144 0.000 0.917 193 S HN 0.655 nan 8.310 nan 0.000 0.441 194 N N 1.116 119.716 118.700 -0.165 0.000 2.617 194 N HA 0.522 5.263 4.740 0.001 0.000 0.263 194 N C -0.686 174.756 175.510 -0.113 0.000 1.074 194 N CA -0.005 52.972 53.050 -0.122 0.000 0.841 194 N CB 1.692 40.039 38.487 -0.234 0.000 1.221 194 N HN 0.422 nan 8.380 nan 0.000 0.529 195 G N 1.396 110.186 108.800 -0.017 0.000 2.442 195 G HA2 0.405 4.366 3.960 0.001 0.000 0.296 195 G HA3 0.405 4.366 3.960 0.001 0.000 0.296 195 G C -2.138 172.858 174.900 0.159 0.000 1.564 195 G CA -0.756 44.329 45.100 -0.025 0.000 0.828 195 G HN 0.329 nan 8.290 nan 0.000 0.571 196 Y N 0.376 120.769 120.300 0.154 0.000 2.492 196 Y HA 0.813 5.363 4.550 0.001 0.000 0.346 196 Y C -0.660 175.348 175.900 0.179 0.000 0.997 196 Y CA -1.971 56.217 58.100 0.147 0.000 1.025 196 Y CB 1.953 40.433 38.460 0.033 0.000 1.263 196 Y HN 0.669 nan 8.280 nan 0.000 0.454 197 L N 1.406 122.802 121.223 0.287 0.000 2.322 197 L HA 0.782 5.122 4.340 0.001 0.000 0.281 197 L C -0.771 176.182 176.870 0.138 0.000 1.014 197 L CA -0.854 54.030 54.840 0.073 0.000 0.815 197 L CB 1.261 43.189 42.059 -0.217 0.000 1.247 197 L HN 0.823 nan 8.230 nan 0.000 0.421 198 S N 2.690 118.449 115.700 0.099 0.000 2.539 198 S HA 0.637 5.107 4.470 0.001 0.000 0.235 198 S C -0.650 174.008 174.600 0.096 0.000 1.326 198 S CA -0.110 58.157 58.200 0.112 0.000 1.183 198 S CB 0.029 63.293 63.200 0.106 0.000 1.073 198 S HN 0.967 nan 8.310 nan 0.000 0.480 199 S N 3.456 119.235 115.700 0.131 0.000 2.325 199 S HA 0.491 4.962 4.470 0.001 0.000 0.228 199 S C 0.039 174.730 174.600 0.152 0.000 0.942 199 S CA 0.252 58.514 58.200 0.103 0.000 1.070 199 S CB -0.077 63.152 63.200 0.049 0.000 1.232 199 S HN 2.005 nan 8.310 nan 0.000 0.405 200 G N 3.886 112.782 108.800 0.161 0.000 2.374 200 G HA2 -0.248 3.713 3.960 0.001 0.000 0.289 200 G HA3 -0.248 3.713 3.960 0.001 0.000 0.289 200 G C -0.428 174.641 174.900 0.281 0.000 1.004 200 G CA 0.123 45.329 45.100 0.177 0.000 1.292 200 G HN 1.004 nan 8.290 nan 0.000 0.502 201 F N 2.093 122.121 119.950 0.130 0.000 2.404 201 F HA 0.537 5.065 4.527 0.001 0.000 0.359 201 F C 0.840 176.666 175.800 0.042 0.000 1.134 201 F CA -0.429 57.667 58.000 0.160 0.000 1.160 201 F CB 0.466 39.544 39.000 0.130 0.000 1.186 201 F HN 0.245 nan 8.300 nan 0.000 0.526 202 K N 5.040 125.182 120.400 -0.429 0.000 2.139 202 K HA 0.458 4.779 4.320 0.001 0.000 0.243 202 K C 0.897 176.971 176.600 -0.876 0.000 0.983 202 K CA -0.891 55.022 56.287 -0.623 0.000 0.890 202 K CB 1.819 33.870 32.500 -0.748 0.000 1.090 202 K HN 0.583 nan 8.250 nan 0.000 0.445 203 R N 0.083 120.260 120.500 -0.539 0.000 2.055 203 R HA 0.015 4.356 4.340 0.001 0.000 0.226 203 R C 0.743 176.667 176.300 -0.626 0.000 1.135 203 R CA 0.772 56.648 56.100 -0.374 0.000 0.959 203 R CB 0.043 30.258 30.300 -0.141 0.000 0.854 203 R HN 0.387 nan 8.270 nan 0.000 0.431 204 S N -0.171 115.201 115.700 -0.546 0.000 2.502 204 S HA 0.466 4.937 4.470 0.001 0.000 0.304 204 S C -1.331 172.996 174.600 -0.454 0.000 1.097 204 S CA -0.788 57.148 58.200 -0.440 0.000 1.045 204 S CB 0.608 63.673 63.200 -0.225 0.000 1.019 204 S HN 0.108 nan 8.310 nan 0.000 0.481 205 Y N 1.814 122.002 120.300 -0.187 0.000 2.567 205 Y HA 0.519 5.070 4.550 0.001 0.000 0.333 205 Y C 1.455 177.263 175.900 -0.154 0.000 1.106 205 Y CA -0.598 57.396 58.100 -0.177 0.000 1.157 205 Y CB 1.751 40.127 38.460 -0.139 0.000 1.277 205 Y HN 0.759 nan 8.280 nan 0.000 0.490 206 S N -0.502 115.177 115.700 -0.034 0.000 3.064 206 S HA 0.246 4.717 4.470 0.001 0.000 0.170 206 S C -0.186 174.477 174.600 0.105 0.000 0.713 206 S CA -0.267 57.933 58.200 0.000 0.000 0.891 206 S CB -0.422 62.734 63.200 -0.074 0.000 0.772 206 S HN 0.417 nan 8.310 nan 0.000 0.701 207 Y N 4.094 124.374 120.300 -0.033 0.000 2.321 207 Y HA 0.336 4.886 4.550 0.001 0.000 0.353 207 Y C 0.937 176.750 175.900 -0.144 0.000 1.276 207 Y CA -1.709 56.346 58.100 -0.074 0.000 1.545 207 Y CB -0.835 37.602 38.460 -0.038 0.000 1.377 207 Y HN 0.688 nan 8.280 nan 0.000 0.650 208 N N -0.462 118.233 118.700 -0.009 0.000 2.444 208 N HA 0.177 4.918 4.740 0.001 0.000 0.255 208 N C -1.060 174.379 175.510 -0.119 0.000 1.255 208 N CA -0.345 52.598 53.050 -0.177 0.000 0.933 208 N CB 0.853 39.233 38.487 -0.177 0.000 1.143 208 N HN 0.531 nan 8.380 nan 0.000 0.453 209 D N -1.215 119.073 120.400 -0.187 0.000 2.540 209 D HA 0.355 4.995 4.640 0.001 0.000 0.229 209 D C 0.254 176.528 176.300 -0.043 0.000 1.258 209 D CA -0.467 53.470 54.000 -0.105 0.000 1.158 209 D CB 0.304 41.006 40.800 -0.163 0.000 1.178 209 D HN 0.737 nan 8.370 nan 0.000 0.541 210 N N -0.694 118.000 118.700 -0.010 0.000 2.180 210 N HA -0.049 4.692 4.740 0.001 0.000 0.221 210 N C -0.928 174.579 175.510 -0.006 0.000 1.456 210 N CA 0.182 53.238 53.050 0.010 0.000 1.302 210 N CB 0.316 38.808 38.487 0.008 0.000 1.068 210 N HN 0.133 nan 8.380 nan 0.000 0.681 211 V N 0.684 120.576 119.914 -0.037 0.000 2.720 211 V HA 0.218 4.338 4.120 0.001 0.000 0.307 211 V C -0.008 175.929 176.094 -0.262 0.000 1.071 211 V CA 0.325 62.544 62.300 -0.135 0.000 1.199 211 V CB 0.516 32.230 31.823 -0.181 0.000 0.900 211 V HN 0.049 nan 8.190 nan 0.000 0.494 212 D N 3.380 123.626 120.400 -0.256 0.000 2.268 212 D HA 0.700 5.340 4.640 0.001 0.000 0.249 212 D C -0.678 175.394 176.300 -0.380 0.000 1.008 212 D CA -0.152 53.713 54.000 -0.225 0.000 0.939 212 D CB 1.363 42.122 40.800 -0.069 0.000 1.170 212 D HN 0.541 nan 8.370 nan 0.000 0.468 213 F N 0.583 120.508 119.950 -0.040 0.000 2.507 213 F HA 0.519 5.047 4.527 0.001 0.000 0.327 213 F C 0.423 176.124 175.800 -0.165 0.000 1.068 213 F CA -0.903 57.041 58.000 -0.093 0.000 0.965 213 F CB 1.491 40.433 39.000 -0.098 0.000 1.192 213 F HN -0.061 nan 8.300 nan 0.000 0.476 214 K N 0.911 121.241 120.400 -0.116 0.000 2.259 214 K HA 0.690 5.011 4.320 0.001 0.000 0.249 214 K C -1.440 174.862 176.600 -0.497 0.000 0.942 214 K CA -0.264 55.811 56.287 -0.354 0.000 0.816 214 K CB 1.447 33.639 32.500 -0.513 0.000 1.155 214 K HN 0.723 nan 8.250 nan 0.000 0.428 215 c N 1.939 120.315 118.600 -0.373 0.000 2.401 215 c HA 0.487 5.057 4.570 0.001 0.000 0.356 215 c C -0.241 173.705 174.090 -0.240 0.000 1.192 215 c CA -0.843 55.348 56.329 -0.230 0.000 2.028 215 c CB 1.143 43.605 42.510 -0.080 0.000 2.344 215 c HN 0.802 nan 8.230 nan 0.000 0.525 216 K N 0.408 120.836 120.400 0.046 0.000 2.270 216 K HA 0.207 4.528 4.320 0.001 0.000 0.276 216 K C -1.028 175.461 176.600 -0.185 0.000 1.023 216 K CA -0.054 56.282 56.287 0.081 0.000 0.955 216 K CB 0.245 32.878 32.500 0.221 0.000 0.975 216 K HN 0.577 nan 8.250 nan 0.000 0.471 217 Y N 1.949 122.227 120.300 -0.037 0.000 2.770 217 Y HA 0.087 4.638 4.550 0.001 0.000 0.342 217 Y C 1.158 176.924 175.900 -0.224 0.000 1.221 217 Y CA 1.767 59.811 58.100 -0.093 0.000 1.560 217 Y CB 0.488 38.923 38.460 -0.041 0.000 1.213 217 Y HN 0.836 nan 8.280 nan 0.000 0.525 218 G N 2.974 111.646 108.800 -0.214 0.000 2.797 218 G HA2 -0.140 3.821 3.960 0.001 0.000 0.192 218 G HA3 -0.140 3.821 3.960 0.001 0.000 0.192 218 G C -1.289 173.447 174.900 -0.274 0.000 1.101 218 G CA -0.912 44.067 45.100 -0.202 0.000 0.930 218 G HN 0.451 nan 8.290 nan 0.000 0.512 219 Y N -1.194 119.052 120.300 -0.089 0.000 2.625 219 Y HA 0.816 5.367 4.550 0.002 0.000 0.338 219 Y C 0.071 175.922 175.900 -0.082 0.000 1.123 219 Y CA -1.558 56.496 58.100 -0.077 0.000 1.046 219 Y CB 1.774 40.181 38.460 -0.088 0.000 1.299 219 Y HN 0.122 nan 8.280 nan 0.000 0.464 220 K N 0.953 121.424 120.400 0.118 0.000 2.221 220 K HA 0.628 4.949 4.320 0.001 0.000 0.243 220 K C -1.504 175.087 176.600 -0.015 0.000 0.968 220 K CA -0.692 55.612 56.287 0.030 0.000 0.846 220 K CB 1.117 33.630 32.500 0.022 0.000 1.141 220 K HN 0.426 nan 8.250 nan 0.000 0.434 221 L N 1.802 123.009 121.223 -0.025 0.000 2.295 221 L HA 0.424 4.764 4.340 0.001 0.000 0.285 221 L C 0.030 176.875 176.870 -0.042 0.000 1.035 221 L CA -0.222 54.590 54.840 -0.047 0.000 0.806 221 L CB 1.251 43.292 42.059 -0.031 0.000 1.214 221 L HN 0.779 nan 8.230 nan 0.000 0.426 222 S N 1.747 117.410 115.700 -0.062 0.000 2.150 222 S HA 0.787 5.257 4.470 0.001 0.000 0.171 222 S C -0.186 174.384 174.600 -0.051 0.000 1.620 222 S CA -0.198 57.973 58.200 -0.048 0.000 1.190 222 S CB 0.574 63.743 63.200 -0.052 0.000 1.102 222 S HN 1.034 nan 8.310 nan 0.000 0.464 223 G N 0.790 109.571 108.800 -0.032 0.000 2.384 223 G HA2 0.377 4.338 3.960 0.001 0.000 0.300 223 G HA3 0.377 4.338 3.960 0.001 0.000 0.300 223 G C -0.856 174.050 174.900 0.009 0.000 1.582 223 G CA -0.472 44.617 45.100 -0.019 0.000 0.875 223 G HN 0.657 nan 8.290 nan 0.000 0.628 224 S N -0.527 115.190 115.700 0.028 0.000 2.568 224 S HA 0.485 4.956 4.470 0.001 0.000 0.282 224 S C 0.729 175.374 174.600 0.074 0.000 1.338 224 S CA 0.281 58.508 58.200 0.045 0.000 1.045 224 S CB 0.399 63.628 63.200 0.048 0.000 0.873 224 S HN 0.978 nan 8.310 nan 0.000 0.516 225 S N 3.237 118.981 115.700 0.073 0.000 2.512 225 S HA 0.564 5.034 4.470 0.001 0.000 0.291 225 S C -1.079 173.569 174.600 0.081 0.000 1.151 225 S CA -0.624 57.638 58.200 0.102 0.000 1.120 225 S CB 0.171 63.418 63.200 0.079 0.000 1.029 225 S HN 0.872 nan 8.310 nan 0.000 0.485 226 S N 1.004 116.765 115.700 0.102 0.000 2.602 226 S HA 0.468 4.939 4.470 0.001 0.000 0.301 226 S C -1.103 173.574 174.600 0.128 0.000 1.091 226 S CA -0.786 57.460 58.200 0.077 0.000 0.895 226 S CB 1.003 64.240 63.200 0.061 0.000 1.090 226 S HN 0.200 nan 8.310 nan 0.000 0.449 227 S N 2.128 117.902 115.700 0.125 0.000 2.774 227 S HA 0.767 5.238 4.470 0.001 0.000 0.297 227 S C -0.493 174.270 174.600 0.273 0.000 1.143 227 S CA -0.495 57.870 58.200 0.276 0.000 1.090 227 S CB 1.433 64.822 63.200 0.314 0.000 1.019 227 S HN 0.861 nan 8.310 nan 0.000 0.482 228 T N 1.053 115.723 114.554 0.194 0.000 2.940 228 T HA 0.487 4.837 4.350 0.001 0.000 0.288 228 T C -0.221 174.351 174.700 -0.214 0.000 1.033 228 T CA -0.589 61.501 62.100 -0.018 0.000 1.033 228 T CB 1.310 70.169 68.868 -0.014 0.000 1.079 228 T HN 0.577 nan 8.240 nan 0.000 0.496 229 c N 1.684 120.028 118.600 -0.427 0.000 2.370 229 c HA 0.764 5.334 4.570 0.001 0.000 0.354 229 c C 0.322 174.230 174.090 -0.303 0.000 1.218 229 c CA -0.039 55.922 56.329 -0.614 0.000 2.154 229 c CB -0.011 42.116 42.510 -0.638 0.000 2.391 229 c HN 0.932 nan 8.230 nan 0.000 0.540 230 S N 4.314 119.851 115.700 -0.271 0.000 2.634 230 S HA 0.694 5.164 4.470 0.001 0.000 0.296 230 S C -2.786 171.748 174.600 -0.109 0.000 1.104 230 S CA -0.560 57.561 58.200 -0.130 0.000 0.920 230 S CB 2.105 65.269 63.200 -0.060 0.000 1.111 230 S HN 0.767 nan 8.310 nan 0.000 0.493 231 P HA 0.454 nan 4.420 nan 0.000 0.279 231 P C 0.694 177.981 177.300 -0.021 0.000 1.239 231 P CA 0.440 63.517 63.100 -0.039 0.000 0.789 231 P CB 0.719 32.404 31.700 -0.025 0.000 0.933 232 G N 3.297 112.088 108.800 -0.015 0.000 3.299 232 G HA2 -0.231 3.729 3.960 0.001 0.000 0.251 232 G HA3 -0.231 3.729 3.960 0.001 0.000 0.251 232 G C -0.228 174.676 174.900 0.007 0.000 1.741 232 G CA 0.300 45.399 45.100 -0.002 0.000 1.151 232 G HN 0.721 nan 8.290 nan 0.000 0.561 233 N N 1.099 119.813 118.700 0.024 0.000 2.785 233 N HA 0.519 5.260 4.740 0.001 0.000 0.224 233 N C -0.784 174.780 175.510 0.089 0.000 1.448 233 N CA 0.730 53.813 53.050 0.055 0.000 0.748 233 N CB 0.787 39.309 38.487 0.058 0.000 1.385 233 N HN 0.983 nan 8.380 nan 0.000 0.538 234 T N -2.321 112.283 114.554 0.083 0.000 2.894 234 T HA 0.534 4.884 4.350 0.001 0.000 0.309 234 T C -1.314 173.462 174.700 0.126 0.000 1.208 234 T CA -0.612 61.565 62.100 0.129 0.000 1.016 234 T CB 1.027 69.941 68.868 0.078 0.000 1.192 234 T HN 0.132 nan 8.240 nan 0.000 0.491 235 W N 0.940 122.249 121.300 0.015 0.000 2.702 235 W HA 0.705 5.365 4.660 -0.000 0.000 0.331 235 W C -0.133 176.397 176.519 0.017 0.000 1.049 235 W CA -0.605 56.749 57.345 0.016 0.000 1.230 235 W CB 2.044 31.521 29.460 0.027 0.000 1.408 235 W HN 0.505 nan 8.180 nan 0.000 0.492 236 K N 4.117 124.640 120.400 0.205 0.000 2.507 236 K HA 0.378 4.698 4.320 0.001 0.000 0.251 236 K C -2.596 174.086 176.600 0.136 0.000 0.943 236 K CA -1.722 54.649 56.287 0.139 0.000 0.794 236 K CB 2.577 35.117 32.500 0.067 0.000 1.188 236 K HN 0.061 nan 8.250 nan 0.000 0.428 237 P HA 0.095 nan 4.420 nan 0.000 0.278 237 P C -0.575 176.812 177.300 0.145 0.000 1.238 237 P CA -0.423 62.746 63.100 0.115 0.000 0.794 237 P CB 0.723 32.473 31.700 0.082 0.000 0.955 238 E N 1.613 121.881 120.200 0.112 0.000 2.696 238 E HA -0.076 4.274 4.350 0.001 0.000 0.270 238 E C -0.034 176.592 176.600 0.042 0.000 0.958 238 E CA 0.089 56.545 56.400 0.094 0.000 0.964 238 E CB -0.030 29.701 29.700 0.052 0.000 0.948 238 E HN 0.237 nan 8.360 nan 0.000 0.472 239 L N 6.669 127.886 121.223 -0.010 0.000 2.806 239 L HA -0.044 4.297 4.340 0.001 0.000 0.282 239 L C -1.678 175.096 176.870 -0.160 0.000 1.166 239 L CA -0.094 54.668 54.840 -0.130 0.000 0.969 239 L CB -1.146 40.786 42.059 -0.213 0.000 1.304 239 L HN 0.614 nan 8.230 nan 0.000 0.474 240 P HA 0.290 nan 4.420 nan 0.000 0.276 240 P C -0.459 176.646 177.300 -0.325 0.000 1.244 240 P CA -0.565 62.406 63.100 -0.216 0.000 0.801 240 P CB 1.540 33.148 31.700 -0.153 0.000 1.006 241 K N 0.427 120.686 120.400 -0.235 0.000 2.259 241 K HA 0.420 4.741 4.320 0.001 0.000 0.252 241 K C -1.051 175.415 176.600 -0.223 0.000 0.936 241 K CA -0.616 55.524 56.287 -0.244 0.000 0.810 241 K CB 1.982 34.372 32.500 -0.184 0.000 1.143 241 K HN 0.519 nan 8.250 nan 0.000 0.427 242 c N 4.103 122.548 118.600 -0.258 0.000 2.239 242 c HA 0.690 5.261 4.570 0.001 0.000 0.323 242 c C -1.017 172.866 174.090 -0.345 0.000 1.205 242 c CA -0.246 55.936 56.329 -0.245 0.000 1.584 242 c CB -1.163 41.209 42.510 -0.230 0.000 2.201 242 c HN 0.455 nan 8.230 nan 0.000 0.475 243 V N 6.377 126.137 119.914 -0.257 0.000 2.739 243 V HA 0.503 4.623 4.120 0.001 0.000 0.293 243 V C -0.067 175.958 176.094 -0.115 0.000 1.199 243 V CA -1.023 61.096 62.300 -0.302 0.000 0.931 243 V CB 0.779 32.449 31.823 -0.256 0.000 1.052 243 V HN 1.141 nan 8.190 nan 0.000 0.441 244 R N 0.000 120.489 120.500 -0.018 0.000 2.786 244 R HA 0.000 4.341 4.340 0.001 0.000 0.208 244 R CA 0.000 56.207 56.100 0.178 0.000 0.921 244 R CB 0.000 30.420 30.300 0.201 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535