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 1lbe_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.101 176.117 -0.027 0.000 1.063 1 I CA 0.000 61.262 61.300 -0.063 0.000 1.566 1 I CB 0.000 37.955 38.000 -0.074 0.000 1.214 2 V N 8.362 128.274 119.914 -0.003 0.000 2.455 2 V HA 0.668 4.789 4.120 0.001 0.000 0.273 2 V C -2.110 174.006 176.094 0.037 0.000 1.045 2 V CA -0.724 61.584 62.300 0.014 0.000 0.976 2 V CB 0.525 32.357 31.823 0.015 0.000 0.993 2 V HN 0.646 nan 8.190 nan 0.000 0.475 3 P HA 0.169 nan 4.420 nan 0.000 0.273 3 P C 0.032 177.409 177.300 0.130 0.000 1.250 3 P CA -0.090 63.074 63.100 0.107 0.000 0.793 3 P CB 0.295 32.078 31.700 0.139 0.000 1.011 4 T N 1.495 116.155 114.554 0.176 0.000 2.928 4 T HA 0.061 4.412 4.350 0.001 0.000 0.305 4 T C 0.710 175.507 174.700 0.161 0.000 1.035 4 T CA 0.046 62.241 62.100 0.159 0.000 1.145 4 T CB 0.076 69.057 68.868 0.188 0.000 0.963 4 T HN 0.316 nan 8.240 nan 0.000 0.545 5 R N 1.787 122.356 120.500 0.115 0.000 2.441 5 R HA 0.091 4.432 4.340 0.001 0.000 0.284 5 R C 0.066 176.427 176.300 0.102 0.000 1.070 5 R CA -0.218 55.944 56.100 0.103 0.000 1.047 5 R CB 0.262 30.601 30.300 0.065 0.000 1.016 5 R HN 0.820 nan 8.270 nan 0.000 0.477 6 E N 2.312 122.578 120.200 0.111 0.000 2.228 6 E HA -0.254 4.096 4.350 0.001 0.000 0.213 6 E C 0.679 177.314 176.600 0.058 0.000 1.282 6 E CA 0.208 56.652 56.400 0.074 0.000 0.707 6 E CB -0.757 28.960 29.700 0.028 0.000 1.150 6 E HN 0.504 nan 8.360 nan 0.000 0.362 7 L N 0.885 122.188 121.223 0.133 0.000 1.989 7 L HA -0.228 4.113 4.340 0.001 0.000 0.211 7 L C 2.298 179.129 176.870 -0.065 0.000 1.071 7 L CA 2.287 57.202 54.840 0.125 0.000 0.749 7 L CB -0.216 42.014 42.059 0.285 0.000 0.890 7 L HN 0.284 nan 8.230 nan 0.000 0.431 8 E N -0.005 119.991 120.200 -0.340 0.000 2.086 8 E HA -0.275 4.076 4.350 0.001 0.000 0.205 8 E C 1.992 178.261 176.600 -0.553 0.000 1.027 8 E CA 1.813 57.624 56.400 -0.980 0.000 0.830 8 E CB -0.291 28.956 29.700 -0.755 0.000 0.751 8 E HN 0.622 nan 8.360 nan 0.000 0.456 9 N N -0.147 118.394 118.700 -0.265 0.000 2.171 9 N HA -0.099 4.642 4.740 0.001 0.000 0.184 9 N C 2.096 177.572 175.510 -0.057 0.000 1.021 9 N CA 0.857 53.823 53.050 -0.140 0.000 0.854 9 N CB -0.419 38.016 38.487 -0.087 0.000 0.994 9 N HN 0.010 nan 8.380 nan 0.000 0.426 10 V N 1.553 121.453 119.914 -0.024 0.000 2.261 10 V HA -0.224 3.897 4.120 0.001 0.000 0.246 10 V C 2.088 178.189 176.094 0.012 0.000 1.047 10 V CA 1.454 63.756 62.300 0.003 0.000 1.015 10 V CB -0.713 31.122 31.823 0.020 0.000 0.642 10 V HN 0.142 nan 8.190 nan 0.000 0.446 11 F N 0.481 120.345 119.950 -0.144 0.000 2.043 11 F HA -0.222 4.306 4.527 0.001 0.000 0.297 11 F C 2.099 177.841 175.800 -0.096 0.000 1.121 11 F CA 1.882 59.789 58.000 -0.155 0.000 1.199 11 F CB -0.403 38.496 39.000 -0.167 0.000 0.968 11 F HN 0.007 nan 8.300 nan 0.000 0.478 12 L N -0.289 121.075 121.223 0.234 0.000 2.191 12 L HA -0.116 4.225 4.340 0.001 0.000 0.212 12 L C 2.602 179.492 176.870 0.032 0.000 1.103 12 L CA 1.145 56.062 54.840 0.129 0.000 0.769 12 L CB -1.301 40.757 42.059 -0.002 0.000 0.908 12 L HN 0.414 nan 8.230 nan 0.000 0.438 13 G N -0.762 108.044 108.800 0.011 0.000 2.426 13 G HA2 -0.147 3.814 3.960 0.001 0.000 0.214 13 G HA3 -0.147 3.814 3.960 0.001 0.000 0.214 13 G C 1.721 176.652 174.900 0.051 0.000 1.156 13 G CA -0.058 45.055 45.100 0.022 0.000 0.802 13 G HN 0.194 nan 8.290 nan 0.000 0.534 14 R N -0.723 119.795 120.500 0.031 0.000 2.148 14 R HA 0.031 4.372 4.340 0.001 0.000 0.223 14 R C 2.417 178.827 176.300 0.183 0.000 1.088 14 R CA 0.897 57.078 56.100 0.135 0.000 0.985 14 R CB -0.510 29.791 30.300 0.002 0.000 0.880 14 R HN 0.412 nan 8.270 nan 0.000 0.451 15 c N 0.215 118.812 118.600 -0.004 0.000 2.486 15 c HA 0.034 4.604 4.570 0.001 0.000 0.279 15 c C 2.380 176.518 174.090 0.080 0.000 1.302 15 c CA 0.661 56.978 56.329 -0.020 0.000 1.720 15 c CB -0.349 42.084 42.510 -0.129 0.000 2.030 15 c HN 0.280 nan 8.230 nan 0.000 0.490 16 K N 1.224 121.668 120.400 0.073 0.000 2.025 16 K HA -0.113 4.207 4.320 0.001 0.000 0.207 16 K C 1.756 178.405 176.600 0.082 0.000 1.049 16 K CA 2.143 58.474 56.287 0.072 0.000 0.933 16 K CB -0.609 31.921 32.500 0.050 0.000 0.714 16 K HN 0.583 nan 8.250 nan 0.000 0.438 17 D N -0.827 119.631 120.400 0.098 0.000 2.103 17 D HA -0.246 4.394 4.640 0.001 0.000 0.190 17 D C 1.901 178.241 176.300 0.068 0.000 0.997 17 D CA 1.486 55.541 54.000 0.092 0.000 0.833 17 D CB -0.407 40.484 40.800 0.151 0.000 0.961 17 D HN 0.281 nan 8.370 nan 0.000 0.447 18 Y N 1.373 121.647 120.300 -0.042 0.000 2.053 18 Y HA -0.210 4.341 4.550 0.001 0.000 0.277 18 Y C 2.411 178.259 175.900 -0.087 0.000 1.159 18 Y CA 2.589 60.577 58.100 -0.186 0.000 1.125 18 Y CB -0.592 37.705 38.460 -0.273 0.000 0.969 18 Y HN 0.094 nan 8.280 nan 0.000 0.492 19 E N -0.164 120.168 120.200 0.221 0.000 2.035 19 E HA -0.262 4.089 4.350 0.001 0.000 0.204 19 E C 1.970 178.590 176.600 0.035 0.000 1.025 19 E CA 2.230 58.715 56.400 0.142 0.000 0.835 19 E CB -0.277 29.490 29.700 0.111 0.000 0.764 19 E HN 0.465 nan 8.360 nan 0.000 0.457 20 I N 0.446 121.027 120.570 0.019 0.000 2.439 20 I HA -0.137 4.034 4.170 0.001 0.000 0.251 20 I C 2.359 178.445 176.117 -0.052 0.000 1.139 20 I CA 1.803 63.097 61.300 -0.009 0.000 1.438 20 I CB -1.206 36.795 38.000 0.001 0.000 1.085 20 I HN 0.334 nan 8.210 nan 0.000 0.427 21 T N -3.965 110.535 114.554 -0.090 0.000 3.087 21 T HA 0.252 4.603 4.350 0.001 0.000 0.283 21 T C 1.576 176.134 174.700 -0.237 0.000 0.956 21 T CA -0.429 61.592 62.100 -0.132 0.000 0.894 21 T CB 0.684 69.498 68.868 -0.089 0.000 1.160 21 T HN -0.056 nan 8.240 nan 0.000 0.532 22 R N 1.249 121.515 120.500 -0.391 0.000 2.040 22 R HA 0.253 4.594 4.340 0.001 0.000 0.219 22 R C 0.189 176.091 176.300 -0.663 0.000 1.216 22 R CA 0.936 56.678 56.100 -0.596 0.000 0.952 22 R CB -0.926 28.872 30.300 -0.836 0.000 0.833 22 R HN 0.442 nan 8.270 nan 0.000 0.456 23 Y N 1.843 121.821 120.300 -0.536 0.000 2.883 23 Y HA 0.252 4.802 4.550 0.001 0.000 0.385 23 Y C 1.628 177.407 175.900 -0.202 0.000 1.067 23 Y CA -0.297 57.631 58.100 -0.286 0.000 1.682 23 Y CB -0.529 37.796 38.460 -0.225 0.000 1.606 23 Y HN 0.023 nan 8.280 nan 0.000 0.508 24 L N -0.071 121.077 121.223 -0.124 0.000 1.978 24 L HA -0.322 4.019 4.340 0.001 0.000 0.218 24 L C 2.457 179.311 176.870 -0.026 0.000 1.075 24 L CA 2.044 56.840 54.840 -0.073 0.000 0.767 24 L CB -0.193 41.814 42.059 -0.087 0.000 0.890 24 L HN 0.419 nan 8.230 nan 0.000 0.434 25 D N 0.289 120.672 120.400 -0.029 0.000 2.084 25 D HA -0.162 4.479 4.640 0.001 0.000 0.196 25 D C 2.076 178.388 176.300 0.019 0.000 0.985 25 D CA 1.597 55.591 54.000 -0.010 0.000 0.826 25 D CB 0.028 40.815 40.800 -0.022 0.000 0.978 25 D HN 0.179 nan 8.370 nan 0.000 0.456 26 I N 0.752 121.354 120.570 0.053 0.000 2.076 26 I HA -0.170 4.001 4.170 0.001 0.000 0.237 26 I C 1.063 177.225 176.117 0.073 0.000 1.059 26 I CA 0.738 62.088 61.300 0.084 0.000 1.317 26 I CB -0.485 37.616 38.000 0.169 0.000 1.037 26 I HN 0.070 nan 8.210 nan 0.000 0.398 27 L N 0.034 121.314 121.223 0.096 0.000 2.334 27 L HA 0.482 4.823 4.340 0.001 0.000 0.270 27 L C -2.320 174.595 176.870 0.076 0.000 1.018 27 L CA -2.407 52.478 54.840 0.076 0.000 0.811 27 L CB 0.393 42.499 42.059 0.077 0.000 1.271 27 L HN -0.099 nan 8.230 nan 0.000 0.443 28 P HA 0.348 nan 4.420 nan 0.000 0.277 28 P C -0.665 176.694 177.300 0.098 0.000 1.240 28 P CA -0.675 62.465 63.100 0.067 0.000 0.798 28 P CB 0.684 32.417 31.700 0.054 0.000 0.979 29 R N 0.850 121.400 120.500 0.083 0.000 2.577 29 R HA 0.438 4.779 4.340 0.001 0.000 0.269 29 R C -0.031 176.317 176.300 0.080 0.000 1.084 29 R CA -0.878 55.286 56.100 0.105 0.000 1.163 29 R CB 0.121 30.469 30.300 0.079 0.000 1.100 29 R HN 0.256 nan 8.270 nan 0.000 0.547 30 V N 1.339 121.299 119.914 0.076 0.000 2.997 30 V HA 0.148 4.269 4.120 0.001 0.000 0.311 30 V C 1.532 177.652 176.094 0.044 0.000 1.066 30 V CA -0.170 62.156 62.300 0.043 0.000 1.039 30 V CB 1.572 33.403 31.823 0.012 0.000 1.081 30 V HN 0.673 nan 8.190 nan 0.000 0.467 31 R N 0.928 121.449 120.500 0.035 0.000 2.246 31 R HA 0.165 4.506 4.340 0.001 0.000 0.199 31 R C 0.795 177.120 176.300 0.043 0.000 0.984 31 R CA 0.241 56.363 56.100 0.037 0.000 1.015 31 R CB 0.157 30.476 30.300 0.032 0.000 0.930 31 R HN 0.743 nan 8.270 nan 0.000 0.475 32 S N 1.156 116.882 115.700 0.044 0.000 2.580 32 S HA 0.043 4.514 4.470 0.001 0.000 0.274 32 S C -0.468 174.177 174.600 0.075 0.000 1.329 32 S CA -0.653 57.583 58.200 0.060 0.000 1.036 32 S CB 0.844 64.083 63.200 0.065 0.000 0.919 32 S HN 0.306 nan 8.310 nan 0.000 0.515 33 D N 0.145 120.598 120.400 0.088 0.000 2.312 33 D HA 0.113 4.754 4.640 0.001 0.000 0.248 33 D C 0.757 177.140 176.300 0.139 0.000 1.086 33 D CA -0.645 53.413 54.000 0.097 0.000 0.948 33 D CB 0.933 41.784 40.800 0.085 0.000 1.162 33 D HN 0.421 nan 8.370 nan 0.000 0.446 34 c N 0.807 119.493 118.600 0.144 0.000 2.403 34 c HA -0.155 4.416 4.570 0.001 0.000 0.277 34 c C 2.911 177.185 174.090 0.307 0.000 1.248 34 c CA 1.197 57.653 56.329 0.211 0.000 1.762 34 c CB -1.287 41.319 42.510 0.160 0.000 2.014 34 c HN 0.671 nan 8.230 nan 0.000 0.486 35 S N 0.978 116.814 115.700 0.226 0.000 2.383 35 S HA -0.037 4.434 4.470 0.001 0.000 0.227 35 S C 2.166 176.924 174.600 0.264 0.000 1.026 35 S CA 1.160 59.511 58.200 0.251 0.000 0.981 35 S CB -0.425 62.869 63.200 0.158 0.000 0.818 35 S HN 0.737 nan 8.310 nan 0.000 0.472 36 A N 2.030 124.971 122.820 0.202 0.000 1.873 36 A HA 0.042 4.363 4.320 0.001 0.000 0.215 36 A C 2.109 179.829 177.584 0.226 0.000 1.186 36 A CA 1.044 53.182 52.037 0.169 0.000 0.616 36 A CB -0.833 18.243 19.000 0.127 0.000 0.823 36 A HN 0.433 nan 8.150 nan 0.000 0.442 37 L N -1.455 119.950 121.223 0.304 0.000 2.081 37 L HA -0.239 4.101 4.340 0.001 0.000 0.212 37 L C 2.648 179.843 176.870 0.541 0.000 1.080 37 L CA 1.704 56.822 54.840 0.463 0.000 0.754 37 L CB -0.549 41.791 42.059 0.468 0.000 0.893 37 L HN 0.820 nan 8.230 nan 0.000 0.433 38 W N 1.611 123.056 121.300 0.242 0.000 2.379 38 W HA -0.224 4.437 4.660 0.001 0.000 0.307 38 W C 2.257 178.764 176.519 -0.021 0.000 1.200 38 W CA 1.195 58.455 57.345 -0.143 0.000 1.297 38 W CB 0.001 29.341 29.460 -0.200 0.000 1.140 38 W HN 0.022 nan 8.180 nan 0.000 0.507 39 K N 0.926 121.234 120.400 -0.153 0.000 2.044 39 K HA -0.206 4.115 4.320 0.001 0.000 0.210 39 K C 1.477 177.970 176.600 -0.179 0.000 1.049 39 K CA 2.276 58.449 56.287 -0.190 0.000 0.927 39 K CB -0.940 31.554 32.500 -0.010 0.000 0.713 39 K HN 0.036 nan 8.250 nan 0.000 0.443 40 D N -0.779 119.606 120.400 -0.025 0.000 2.178 40 D HA -0.125 4.516 4.640 0.001 0.000 0.202 40 D C 1.670 177.972 176.300 0.004 0.000 0.974 40 D CA 0.685 54.711 54.000 0.042 0.000 0.841 40 D CB -0.143 40.785 40.800 0.212 0.000 0.953 40 D HN 0.126 nan 8.370 nan 0.000 0.478 41 F N 0.227 120.028 119.950 -0.248 0.000 2.128 41 F HA -0.076 4.452 4.527 0.001 0.000 0.295 41 F C 2.011 177.552 175.800 -0.432 0.000 1.100 41 F CA 0.766 58.505 58.000 -0.435 0.000 1.260 41 F CB -0.496 38.049 39.000 -0.759 0.000 1.009 41 F HN -0.152 nan 8.300 nan 0.000 0.476 42 F N 2.307 121.626 119.950 -1.051 0.000 2.186 42 F HA -0.117 4.411 4.527 0.001 0.000 0.299 42 F C 2.526 177.647 175.800 -1.130 0.000 1.090 42 F CA 2.021 59.143 58.000 -1.464 0.000 1.307 42 F CB -0.701 37.293 39.000 -1.677 0.000 1.019 42 F HN 0.109 nan 8.300 nan 0.000 0.489 43 K N 0.112 120.098 120.400 -0.690 0.000 2.442 43 K HA 0.013 4.334 4.320 0.001 0.000 0.198 43 K C 1.816 178.087 176.600 -0.549 0.000 1.042 43 K CA 1.076 57.046 56.287 -0.528 0.000 0.958 43 K CB -0.412 31.931 32.500 -0.262 0.000 0.766 43 K HN 0.227 nan 8.250 nan 0.000 0.474 44 A N 1.207 123.644 122.820 -0.638 0.000 1.930 44 A HA 0.030 4.351 4.320 0.001 0.000 0.215 44 A C 1.706 178.962 177.584 -0.546 0.000 1.176 44 A CA 0.846 52.521 52.037 -0.603 0.000 0.632 44 A CB -0.458 18.053 19.000 -0.816 0.000 0.819 44 A HN 0.602 nan 8.150 nan 0.000 0.445 45 F N -0.382 119.191 119.950 -0.629 0.000 2.740 45 F HA 0.300 4.828 4.527 0.002 0.000 0.304 45 F C 0.987 176.530 175.800 -0.429 0.000 1.098 45 F CA -0.155 57.590 58.000 -0.426 0.000 1.258 45 F CB -0.713 38.143 39.000 -0.240 0.000 1.061 45 F HN 0.048 nan 8.300 nan 0.000 0.598 46 S N 0.511 115.430 115.700 -1.301 0.000 2.576 46 S HA 0.130 4.601 4.470 0.001 0.000 0.272 46 S C 0.157 174.472 174.600 -0.475 0.000 1.352 46 S CA -0.097 57.443 58.200 -1.100 0.000 1.021 46 S CB -0.274 61.886 63.200 -1.734 0.000 0.887 46 S HN 0.388 nan 8.310 nan 0.000 0.542 47 F N -1.272 118.540 119.950 -0.231 0.000 3.093 47 F HA -0.213 4.315 4.527 0.002 0.000 0.283 47 F C 0.657 176.401 175.800 -0.093 0.000 0.848 47 F CA 1.409 59.340 58.000 -0.116 0.000 1.059 47 F CB -1.975 36.957 39.000 -0.112 0.000 1.191 47 F HN 0.618 nan 8.300 nan 0.000 0.514 48 K N -0.846 119.528 120.400 -0.044 0.000 2.349 48 K HA 0.419 4.740 4.320 0.001 0.000 0.243 48 K C 0.064 176.656 176.600 -0.013 0.000 1.058 48 K CA -1.334 54.943 56.287 -0.016 0.000 0.871 48 K CB 0.985 33.461 32.500 -0.039 0.000 1.337 48 K HN -0.127 nan 8.250 nan 0.000 0.469 49 N N 1.879 120.577 118.700 -0.004 0.000 2.482 49 N HA 0.087 4.828 4.740 0.001 0.000 0.260 49 N C -1.760 173.750 175.510 0.001 0.000 1.236 49 N CA -1.621 51.428 53.050 -0.002 0.000 0.938 49 N CB 0.714 39.200 38.487 -0.001 0.000 1.128 49 N HN 0.252 nan 8.380 nan 0.000 0.448 50 P HA -0.063 nan 4.420 nan 0.000 0.216 50 P C 0.658 177.950 177.300 -0.013 0.000 1.150 50 P CA 1.222 64.317 63.100 -0.008 0.000 0.837 50 P CB 0.105 31.790 31.700 -0.025 0.000 0.786 51 c N -0.246 118.349 118.600 -0.008 0.000 2.625 51 c HA 0.191 4.762 4.570 0.001 0.000 0.285 51 c C 1.067 175.163 174.090 0.010 0.000 1.279 51 c CA -0.304 56.025 56.329 0.001 0.000 1.698 51 c CB -2.026 40.485 42.510 0.002 0.000 1.821 51 c HN 0.170 nan 8.230 nan 0.000 0.600 52 D N 1.642 122.046 120.400 0.006 0.000 2.631 52 D HA 0.425 5.066 4.640 0.001 0.000 0.227 52 D C -0.433 175.868 176.300 0.002 0.000 1.146 52 D CA 0.474 54.476 54.000 0.002 0.000 1.009 52 D CB -0.080 40.717 40.800 -0.005 0.000 1.057 52 D HN 0.088 nan 8.370 nan 0.000 0.509 53 L N 1.827 123.061 121.223 0.019 0.000 2.540 53 L HA 0.468 4.809 4.340 0.001 0.000 0.256 53 L C -0.540 176.361 176.870 0.052 0.000 1.001 53 L CA -0.753 54.107 54.840 0.033 0.000 0.843 53 L CB 2.158 44.265 42.059 0.079 0.000 1.436 53 L HN 0.174 nan 8.230 nan 0.000 0.410 54 D N 0.202 120.639 120.400 0.061 0.000 2.626 54 D HA 0.238 4.879 4.640 0.001 0.000 0.278 54 D C 0.503 176.861 176.300 0.096 0.000 1.211 54 D CA -0.610 53.430 54.000 0.067 0.000 0.903 54 D CB 1.379 42.203 40.800 0.040 0.000 1.408 54 D HN 0.273 nan 8.370 nan 0.000 0.454 55 L N 0.219 121.490 121.223 0.080 0.000 2.089 55 L HA -0.133 4.208 4.340 0.001 0.000 0.213 55 L C 2.124 179.055 176.870 0.102 0.000 1.079 55 L CA 2.469 57.353 54.840 0.073 0.000 0.758 55 L CB -1.002 41.080 42.059 0.039 0.000 0.891 55 L HN 0.755 nan 8.230 nan 0.000 0.433 56 G N -1.999 106.849 108.800 0.080 0.000 3.262 56 G HA2 0.028 3.989 3.960 0.001 0.000 0.228 56 G HA3 0.028 3.989 3.960 0.001 0.000 0.228 56 G C 1.447 176.396 174.900 0.081 0.000 1.197 56 G CA 0.239 45.389 45.100 0.082 0.000 0.819 56 G HN 0.319 nan 8.290 nan 0.000 0.531 57 S N -0.194 115.553 115.700 0.079 0.000 2.406 57 S HA -0.017 4.454 4.470 0.001 0.000 0.228 57 S C 1.286 175.802 174.600 -0.140 0.000 1.020 57 S CA 0.539 58.685 58.200 -0.090 0.000 0.965 57 S CB -0.205 62.855 63.200 -0.233 0.000 0.798 57 S HN 0.547 nan 8.310 nan 0.000 0.488 58 Y N 1.321 121.757 120.300 0.227 0.000 2.524 58 Y HA 0.335 4.886 4.550 0.001 0.000 0.266 58 Y C 1.802 177.910 175.900 0.346 0.000 1.180 58 Y CA -0.600 57.676 58.100 0.295 0.000 1.244 58 Y CB -0.025 38.727 38.460 0.487 0.000 1.125 58 Y HN 0.063 nan 8.280 nan 0.000 0.524 59 K N 0.870 121.493 120.400 0.372 0.000 2.059 59 K HA -0.275 4.046 4.320 0.001 0.000 0.212 59 K C 0.866 177.596 176.600 0.217 0.000 1.050 59 K CA 2.447 58.900 56.287 0.276 0.000 0.927 59 K CB -0.094 32.491 32.500 0.142 0.000 0.714 59 K HN 0.278 nan 8.250 nan 0.000 0.447 60 D N -0.342 120.153 120.400 0.158 0.000 2.144 60 D HA -0.141 4.499 4.640 0.001 0.000 0.199 60 D C 1.551 177.934 176.300 0.138 0.000 0.984 60 D CA 0.787 54.857 54.000 0.117 0.000 0.834 60 D CB -0.248 40.597 40.800 0.076 0.000 0.955 60 D HN 0.244 nan 8.370 nan 0.000 0.465 61 F N 0.301 120.256 119.950 0.008 0.000 2.113 61 F HA -0.121 4.406 4.527 0.001 0.000 0.297 61 F C 1.795 177.500 175.800 -0.157 0.000 1.103 61 F CA 1.109 59.062 58.000 -0.079 0.000 1.248 61 F CB -0.444 38.490 39.000 -0.110 0.000 0.999 61 F HN -0.160 nan 8.300 nan 0.000 0.475 62 F N 0.645 120.574 119.950 -0.036 0.000 2.234 62 F HA -0.122 4.406 4.527 0.002 0.000 0.299 62 F C 2.527 178.246 175.800 -0.134 0.000 1.087 62 F CA 1.658 59.547 58.000 -0.185 0.000 1.340 62 F CB -1.541 37.426 39.000 -0.056 0.000 1.031 62 F HN -0.098 nan 8.300 nan 0.000 0.500 63 T N -1.089 113.511 114.554 0.076 0.000 2.708 63 T HA -0.162 4.189 4.350 0.001 0.000 0.266 63 T C 2.239 176.933 174.700 -0.009 0.000 1.037 63 T CA 1.774 63.901 62.100 0.045 0.000 1.146 63 T CB -0.460 68.439 68.868 0.051 0.000 0.865 63 T HN 0.174 nan 8.240 nan 0.000 0.435 64 S N 1.339 117.006 115.700 -0.055 0.000 2.387 64 S HA 0.120 4.590 4.470 0.001 0.000 0.226 64 S C 2.378 176.904 174.600 -0.123 0.000 1.026 64 S CA 0.793 58.955 58.200 -0.063 0.000 0.972 64 S CB -0.297 62.888 63.200 -0.025 0.000 0.814 64 S HN 0.572 nan 8.310 nan 0.000 0.477 65 A N 0.335 122.979 122.820 -0.292 0.000 2.218 65 A HA 0.223 4.543 4.320 0.001 0.000 0.209 65 A C 0.984 178.476 177.584 -0.153 0.000 1.168 65 A CA 0.108 51.950 52.037 -0.325 0.000 0.804 65 A CB -0.091 18.437 19.000 -0.787 0.000 0.834 65 A HN 0.291 nan 8.150 nan 0.000 0.482 66 Q N 1.377 121.137 119.800 -0.067 0.000 2.297 66 Q HA 0.294 4.635 4.340 0.001 0.000 0.267 66 Q C -0.444 175.573 176.000 0.028 0.000 1.006 66 Q CA 0.754 56.569 55.803 0.021 0.000 0.896 66 Q CB 0.268 29.043 28.738 0.061 0.000 1.186 66 Q HN 0.630 nan 8.270 nan 0.000 0.392 67 Q N 1.943 121.772 119.800 0.048 0.000 2.226 67 Q HA 0.345 4.686 4.340 0.001 0.000 0.256 67 Q C -0.740 175.292 176.000 0.055 0.000 0.962 67 Q CA -0.788 55.047 55.803 0.052 0.000 0.887 67 Q CB 1.459 30.237 28.738 0.066 0.000 1.282 67 Q HN 0.520 nan 8.270 nan 0.000 0.449 68 Q N 1.034 120.860 119.800 0.044 0.000 2.288 68 Q HA 0.360 4.700 4.340 0.001 0.000 0.258 68 Q C -0.933 175.085 176.000 0.029 0.000 0.957 68 Q CA -0.565 55.258 55.803 0.033 0.000 0.919 68 Q CB 0.463 29.217 28.738 0.027 0.000 1.185 68 Q HN 0.239 nan 8.270 nan 0.000 0.408 69 L N 4.349 125.580 121.223 0.013 0.000 2.350 69 L HA 0.368 4.709 4.340 0.001 0.000 0.275 69 L C -1.968 174.898 176.870 -0.007 0.000 1.099 69 L CA -2.191 52.650 54.840 0.001 0.000 0.808 69 L CB 0.270 42.301 42.059 -0.046 0.000 1.149 69 L HN 0.638 nan 8.230 nan 0.000 0.442 70 P HA 0.009 nan 4.420 nan 0.000 0.267 70 P C -0.542 176.752 177.300 -0.011 0.000 1.209 70 P CA -0.450 62.650 63.100 -0.001 0.000 0.763 70 P CB 0.377 32.081 31.700 0.007 0.000 0.816 71 K N 4.294 124.688 120.400 -0.010 0.000 2.504 71 K HA -0.131 4.190 4.320 0.001 0.000 0.278 71 K C 0.776 177.375 176.600 -0.003 0.000 1.025 71 K CA 0.374 56.655 56.287 -0.010 0.000 1.093 71 K CB -0.360 32.137 32.500 -0.005 0.000 0.873 71 K HN 0.409 nan 8.250 nan 0.000 0.483 72 N N 2.432 121.132 118.700 0.000 0.000 2.778 72 N HA -0.200 4.541 4.740 0.001 0.000 0.249 72 N C -0.314 175.236 175.510 0.067 0.000 1.069 72 N CA 1.124 54.189 53.050 0.025 0.000 0.831 72 N CB -0.490 38.012 38.487 0.026 0.000 1.142 72 N HN 0.631 nan 8.380 nan 0.000 0.573 73 K N 0.333 120.765 120.400 0.054 0.000 2.354 73 K HA 0.224 4.545 4.320 0.001 0.000 0.194 73 K C 0.638 177.344 176.600 0.177 0.000 1.045 73 K CA 0.109 56.475 56.287 0.132 0.000 1.026 73 K CB 0.533 33.063 32.500 0.049 0.000 0.866 73 K HN 0.052 nan 8.250 nan 0.000 0.530 74 V N 3.238 123.148 119.914 -0.006 0.000 2.617 74 V HA -0.013 4.107 4.120 0.001 0.000 0.304 74 V C 0.416 176.342 176.094 -0.280 0.000 1.040 74 V CA 0.611 62.801 62.300 -0.183 0.000 1.149 74 V CB 0.096 31.679 31.823 -0.400 0.000 0.914 74 V HN 0.234 nan 8.190 nan 0.000 0.487 75 M N 5.824 125.240 119.600 -0.308 0.000 2.446 75 M HA 0.612 5.092 4.480 0.001 0.000 0.294 75 M C -2.050 174.061 176.300 -0.314 0.000 1.158 75 M CA -0.455 54.644 55.300 -0.335 0.000 0.899 75 M CB 2.170 34.581 32.600 -0.315 0.000 1.687 75 M HN 0.473 nan 8.290 nan 0.000 0.455 76 F N 3.881 123.958 119.950 0.212 0.000 2.508 76 F HA 0.739 5.266 4.527 0.001 0.000 0.325 76 F C -0.567 175.378 175.800 0.241 0.000 1.090 76 F CA -0.395 57.755 58.000 0.251 0.000 0.945 76 F CB 1.362 40.554 39.000 0.320 0.000 1.156 76 F HN 0.562 nan 8.300 nan 0.000 0.463 77 W N 0.661 122.159 121.300 0.329 0.000 3.031 77 W HA 0.746 5.407 4.660 0.001 0.000 0.337 77 W C -1.601 175.028 176.519 0.182 0.000 1.187 77 W CA -1.473 55.935 57.345 0.105 0.000 1.166 77 W CB 1.555 30.983 29.460 -0.054 0.000 1.437 77 W HN 0.561 nan 8.180 nan 0.000 0.551 78 S N 1.019 116.896 115.700 0.295 0.000 2.653 78 S HA 0.482 4.953 4.470 0.001 0.000 0.268 78 S C 0.278 175.034 174.600 0.260 0.000 1.153 78 S CA 0.571 58.884 58.200 0.188 0.000 1.036 78 S CB 0.301 63.599 63.200 0.164 0.000 1.103 78 S HN 2.027 nan 8.310 nan 0.000 0.466 79 G N 2.240 111.283 108.800 0.404 0.000 2.159 79 G HA2 -0.215 3.746 3.960 0.001 0.000 0.256 79 G HA3 -0.215 3.746 3.960 0.001 0.000 0.256 79 G C 0.253 175.284 174.900 0.219 0.000 0.977 79 G CA 0.566 45.824 45.100 0.262 0.000 0.652 79 G HN 2.027 nan 8.290 nan 0.000 0.531 80 V N -3.412 116.675 119.914 0.288 0.000 2.570 80 V HA 0.599 4.720 4.120 0.001 0.000 0.271 80 V C 1.003 177.055 176.094 -0.070 0.000 1.005 80 V CA -0.166 62.192 62.300 0.097 0.000 1.111 80 V CB -0.217 31.626 31.823 0.033 0.000 1.259 80 V HN 0.363 nan 8.190 nan 0.000 0.571 81 Y N 1.782 121.899 120.300 -0.304 0.000 2.097 81 Y HA -0.160 4.391 4.550 0.001 0.000 0.282 81 Y C 2.075 177.785 175.900 -0.316 0.000 1.152 81 Y CA 2.608 60.257 58.100 -0.752 0.000 1.136 81 Y CB 0.229 38.283 38.460 -0.676 0.000 0.975 81 Y HN 0.493 nan 8.280 nan 0.000 0.498 82 D N -0.274 120.096 120.400 -0.048 0.000 2.091 82 D HA -0.132 4.509 4.640 0.001 0.000 0.199 82 D C 1.917 178.174 176.300 -0.073 0.000 0.980 82 D CA 1.601 55.580 54.000 -0.035 0.000 0.831 82 D CB -0.246 40.582 40.800 0.047 0.000 0.987 82 D HN 0.418 nan 8.370 nan 0.000 0.460 83 E N 1.316 121.480 120.200 -0.059 0.000 2.097 83 E HA -0.151 4.200 4.350 0.001 0.000 0.196 83 E C 1.993 178.568 176.600 -0.042 0.000 1.000 83 E CA 1.336 57.711 56.400 -0.042 0.000 0.804 83 E CB -0.347 29.323 29.700 -0.051 0.000 0.740 83 E HN 0.250 nan 8.360 nan 0.000 0.454 84 A N 0.090 122.823 122.820 -0.144 0.000 1.929 84 A HA -0.141 4.179 4.320 0.001 0.000 0.216 84 A C 1.598 178.981 177.584 -0.334 0.000 1.176 84 A CA 1.530 53.446 52.037 -0.202 0.000 0.628 84 A CB -0.573 18.251 19.000 -0.293 0.000 0.816 84 A HN 0.289 nan 8.150 nan 0.000 0.444 85 H N -0.629 118.201 119.070 -0.400 0.000 2.512 85 H HA 0.030 4.586 4.556 0.001 0.000 0.279 85 H C 1.243 176.496 175.328 -0.125 0.000 0.999 85 H CA 1.148 56.995 56.048 -0.336 0.000 1.283 85 H CB 0.140 29.541 29.762 -0.602 0.000 1.421 85 H HN 0.393 nan 8.280 nan 0.000 0.554 86 D N -0.596 119.814 120.400 0.017 0.000 2.149 86 D HA -0.147 4.494 4.640 0.001 0.000 0.201 86 D C 1.657 178.026 176.300 0.114 0.000 0.972 86 D CA 0.742 54.779 54.000 0.061 0.000 0.835 86 D CB -0.223 40.611 40.800 0.057 0.000 0.966 86 D HN 0.325 nan 8.370 nan 0.000 0.476 87 Y N 1.590 121.882 120.300 -0.014 0.000 2.220 87 Y HA 0.012 4.563 4.550 0.001 0.000 0.291 87 Y C 2.186 178.138 175.900 0.086 0.000 1.129 87 Y CA 1.106 59.224 58.100 0.031 0.000 1.161 87 Y CB -0.601 37.874 38.460 0.025 0.000 0.997 87 Y HN -0.064 nan 8.280 nan 0.000 0.522 88 A N 0.056 122.867 122.820 -0.015 0.000 1.972 88 A HA -0.218 4.103 4.320 0.001 0.000 0.219 88 A C 1.321 178.873 177.584 -0.054 0.000 1.169 88 A CA 1.370 53.408 52.037 0.002 0.000 0.635 88 A CB -0.867 18.153 19.000 0.033 0.000 0.810 88 A HN 0.715 nan 8.150 nan 0.000 0.446 89 N N -2.195 116.496 118.700 -0.015 0.000 2.758 89 N HA -0.180 4.561 4.740 0.001 0.000 0.248 89 N C -0.051 175.481 175.510 0.036 0.000 1.076 89 N CA 0.545 53.595 53.050 -0.001 0.000 0.696 89 N CB -1.219 37.237 38.487 -0.052 0.000 0.979 89 N HN 0.422 nan 8.380 nan 0.000 0.550 90 T N -1.690 112.927 114.554 0.105 0.000 4.886 90 T HA -0.173 4.178 4.350 0.001 0.000 0.295 90 T C 0.971 175.835 174.700 0.273 0.000 1.495 90 T CA 2.059 64.270 62.100 0.184 0.000 2.670 90 T CB -1.631 67.275 68.868 0.062 0.000 1.686 90 T HN 1.322 nan 8.240 nan 0.000 0.981 91 G N -0.242 108.677 108.800 0.198 0.000 2.194 91 G HA2 -0.315 3.646 3.960 0.001 0.000 0.236 91 G HA3 -0.315 3.646 3.960 0.001 0.000 0.236 91 G C 0.847 175.776 174.900 0.050 0.000 0.987 91 G CA 0.711 45.915 45.100 0.173 0.000 0.635 91 G HN 0.621 nan 8.290 nan 0.000 0.520 92 R N 0.232 120.731 120.500 -0.001 0.000 2.061 92 R HA 0.082 4.423 4.340 0.001 0.000 0.230 92 R C 2.514 178.710 176.300 -0.173 0.000 1.140 92 R CA 1.613 57.671 56.100 -0.070 0.000 0.940 92 R CB -0.259 30.000 30.300 -0.068 0.000 0.839 92 R HN 0.372 nan 8.270 nan 0.000 0.429 93 K N -1.351 118.891 120.400 -0.265 0.000 2.067 93 K HA 0.039 4.359 4.320 0.001 0.000 0.203 93 K C -0.075 176.024 176.600 -0.835 0.000 1.048 93 K CA 0.988 56.933 56.287 -0.569 0.000 0.954 93 K CB 0.338 32.429 32.500 -0.683 0.000 0.737 93 K HN -0.019 nan 8.250 nan 0.000 0.444 94 Y N -1.029 119.182 120.300 -0.149 0.000 2.689 94 Y HA 0.349 4.900 4.550 0.001 0.000 0.333 94 Y C -0.782 175.090 175.900 -0.046 0.000 1.190 94 Y CA -1.782 56.257 58.100 -0.102 0.000 1.063 94 Y CB 1.047 39.433 38.460 -0.124 0.000 1.294 94 Y HN -0.135 nan 8.280 nan 0.000 0.466 95 I N -0.303 120.381 120.570 0.190 0.000 2.441 95 I HA 0.876 5.047 4.170 0.001 0.000 0.295 95 I C -0.283 175.930 176.117 0.160 0.000 0.994 95 I CA -0.450 60.931 61.300 0.135 0.000 1.144 95 I CB 1.945 40.005 38.000 0.101 0.000 1.314 95 I HN 0.625 nan 8.210 nan 0.000 0.445 96 T N 2.398 117.023 114.554 0.120 0.000 2.937 96 T HA 0.356 4.707 4.350 0.001 0.000 0.283 96 T C 0.754 175.451 174.700 -0.005 0.000 1.012 96 T CA -0.782 61.377 62.100 0.098 0.000 0.997 96 T CB 1.610 70.481 68.868 0.004 0.000 1.136 96 T HN 0.716 nan 8.240 nan 0.000 0.551 97 L N 0.396 121.468 121.223 -0.252 0.000 2.127 97 L HA 0.053 4.394 4.340 0.001 0.000 0.211 97 L C 1.959 178.873 176.870 0.072 0.000 1.089 97 L CA 1.858 56.438 54.840 -0.433 0.000 0.757 97 L CB -1.228 40.639 42.059 -0.321 0.000 0.899 97 L HN 0.750 nan 8.230 nan 0.000 0.434 98 E N -0.379 119.972 120.200 0.253 0.000 2.511 98 E HA -0.075 4.276 4.350 0.001 0.000 0.196 98 E C 1.277 178.072 176.600 0.325 0.000 1.066 98 E CA 0.569 57.165 56.400 0.326 0.000 0.871 98 E CB -0.134 29.757 29.700 0.318 0.000 0.863 98 E HN 0.568 nan 8.360 nan 0.000 0.520 99 D N -0.361 120.148 120.400 0.182 0.000 2.388 99 D HA -0.018 4.623 4.640 0.001 0.000 0.208 99 D C 0.575 176.793 176.300 -0.135 0.000 1.035 99 D CA 0.475 54.441 54.000 -0.057 0.000 0.875 99 D CB 0.228 40.877 40.800 -0.251 0.000 0.984 99 D HN 0.203 nan 8.370 nan 0.000 0.508 100 T N -0.416 114.154 114.554 0.027 0.000 2.899 100 T HA 0.108 4.459 4.350 0.001 0.000 0.295 100 T C 1.487 176.148 174.700 -0.066 0.000 1.033 100 T CA -0.686 61.433 62.100 0.031 0.000 1.084 100 T CB 1.778 70.711 68.868 0.107 0.000 0.979 100 T HN -0.200 nan 8.240 nan 0.000 0.532 101 L N 2.685 123.718 121.223 -0.317 0.000 1.991 101 L HA 0.005 4.346 4.340 0.001 0.000 0.221 101 L C -0.814 175.925 176.870 -0.219 0.000 1.079 101 L CA 2.297 56.733 54.840 -0.674 0.000 0.778 101 L CB -1.661 40.067 42.059 -0.551 0.000 0.893 101 L HN 0.582 nan 8.230 nan 0.000 0.437 102 P HA -0.107 nan 4.420 nan 0.000 0.215 102 P C 1.568 179.060 177.300 0.320 0.000 1.153 102 P CA 1.877 65.103 63.100 0.210 0.000 0.853 102 P CB -0.395 31.466 31.700 0.270 0.000 0.788 103 G N -1.624 107.385 108.800 0.349 0.000 2.408 103 G HA2 -0.289 3.672 3.960 0.001 0.000 0.217 103 G HA3 -0.289 3.672 3.960 0.001 0.000 0.217 103 G C 1.575 176.756 174.900 0.469 0.000 1.150 103 G CA 0.468 45.914 45.100 0.577 0.000 0.776 103 G HN 0.235 nan 8.290 nan 0.000 0.542 104 Y N 0.929 121.332 120.300 0.173 0.000 2.200 104 Y HA -0.001 4.550 4.550 0.001 0.000 0.290 104 Y C 2.870 178.809 175.900 0.066 0.000 1.137 104 Y CA 1.727 59.915 58.100 0.146 0.000 1.163 104 Y CB -0.030 38.519 38.460 0.148 0.000 0.988 104 Y HN 0.131 nan 8.280 nan 0.000 0.518 105 M N -0.891 118.766 119.600 0.095 0.000 2.254 105 M HA -0.106 4.375 4.480 0.001 0.000 0.265 105 M C 1.329 177.513 176.300 -0.193 0.000 1.066 105 M CA 1.445 56.648 55.300 -0.161 0.000 1.123 105 M CB -0.066 32.257 32.600 -0.461 0.000 1.388 105 M HN 0.251 nan 8.290 nan 0.000 0.425 106 L N -0.819 120.386 121.223 -0.029 0.000 2.693 106 L HA 0.160 4.500 4.340 0.001 0.000 0.235 106 L C 0.495 177.615 176.870 0.417 0.000 1.127 106 L CA -0.423 54.416 54.840 -0.001 0.000 0.914 106 L CB -0.195 41.648 42.059 -0.360 0.000 1.193 106 L HN 0.145 nan 8.230 nan 0.000 0.502 107 N N 0.351 119.295 118.700 0.407 0.000 2.429 107 N HA -0.048 4.693 4.740 0.001 0.000 0.271 107 N C 0.797 176.393 175.510 0.143 0.000 1.272 107 N CA 0.976 54.211 53.050 0.308 0.000 0.921 107 N CB 0.378 38.961 38.487 0.159 0.000 1.128 107 N HN 0.123 nan 8.380 nan 0.000 0.481 108 S N 0.072 115.853 115.700 0.136 0.000 2.319 108 S HA -0.182 4.289 4.470 0.001 0.000 0.253 108 S C -0.187 174.500 174.600 0.144 0.000 1.235 108 S CA 0.230 58.471 58.200 0.068 0.000 1.388 108 S CB -1.032 62.162 63.200 -0.011 0.000 1.723 108 S HN 0.464 nan 8.310 nan 0.000 0.611 109 L N 1.904 123.280 121.223 0.255 0.000 2.439 109 L HA 0.474 4.815 4.340 0.001 0.000 0.269 109 L C 0.308 177.444 176.870 0.442 0.000 1.179 109 L CA 0.464 55.496 54.840 0.320 0.000 0.828 109 L CB 0.797 43.018 42.059 0.270 0.000 1.106 109 L HN 0.127 nan 8.230 nan 0.000 0.467 110 V N 2.745 122.873 119.914 0.357 0.000 2.444 110 V HA 0.587 4.708 4.120 0.001 0.000 0.294 110 V C -0.852 175.435 176.094 0.323 0.000 1.022 110 V CA -0.513 61.908 62.300 0.203 0.000 0.850 110 V CB 1.379 33.256 31.823 0.090 0.000 0.992 110 V HN 0.892 nan 8.190 nan 0.000 0.426 111 W N 4.843 126.121 121.300 -0.037 0.000 3.118 111 W HA 0.815 5.476 4.660 0.002 0.000 0.328 111 W C -1.079 175.334 176.519 -0.177 0.000 1.239 111 W CA -1.036 56.256 57.345 -0.090 0.000 1.176 111 W CB 1.115 30.457 29.460 -0.196 0.000 1.433 111 W HN 0.786 nan 8.180 nan 0.000 0.562 112 c N 0.857 119.443 118.600 -0.023 0.000 3.307 112 c HA 0.965 5.535 4.570 0.001 0.000 0.333 112 c C 0.364 174.583 174.090 0.216 0.000 1.291 112 c CA -0.116 56.172 56.329 -0.068 0.000 1.273 112 c CB 1.310 43.783 42.510 -0.063 0.000 1.580 112 c HN 1.427 nan 8.230 nan 0.000 0.481 113 G N 0.459 109.397 108.800 0.231 0.000 2.531 113 G HA2 0.788 4.749 3.960 0.001 0.000 0.313 113 G HA3 0.788 4.749 3.960 0.001 0.000 0.313 113 G C -1.088 173.851 174.900 0.064 0.000 1.238 113 G CA -0.209 45.029 45.100 0.230 0.000 0.994 113 G HN 1.365 nan 8.290 nan 0.000 0.493 114 Q N -2.096 117.690 119.800 -0.023 0.000 2.633 114 Q HA 0.440 4.781 4.340 0.001 0.000 0.289 114 Q C 0.038 175.989 176.000 -0.082 0.000 0.940 114 Q CA -0.997 54.782 55.803 -0.040 0.000 0.785 114 Q CB 1.503 30.217 28.738 -0.039 0.000 1.467 114 Q HN 0.307 nan 8.270 nan 0.000 0.401 115 R N 0.156 120.650 120.500 -0.011 0.000 2.119 115 R HA 0.232 4.573 4.340 0.001 0.000 0.222 115 R C 0.603 176.993 176.300 0.149 0.000 1.088 115 R CA 1.337 57.481 56.100 0.074 0.000 0.984 115 R CB 0.004 30.354 30.300 0.082 0.000 0.884 115 R HN 0.639 nan 8.270 nan 0.000 0.447 116 A N 1.046 123.904 122.820 0.063 0.000 2.346 116 A HA 0.151 4.472 4.320 0.001 0.000 0.252 116 A C -0.353 177.294 177.584 0.105 0.000 1.089 116 A CA -0.398 51.699 52.037 0.100 0.000 0.797 116 A CB 0.154 19.177 19.000 0.039 0.000 1.047 116 A HN 0.319 nan 8.150 nan 0.000 0.494 117 N N 1.450 120.274 118.700 0.207 0.000 2.482 117 N HA 0.142 4.882 4.740 0.001 0.000 0.260 117 N C -1.682 173.861 175.510 0.055 0.000 1.236 117 N CA -0.935 52.262 53.050 0.246 0.000 0.938 117 N CB 0.629 39.260 38.487 0.240 0.000 1.128 117 N HN 0.487 nan 8.380 nan 0.000 0.448 118 P HA -0.028 nan 4.420 nan 0.000 0.239 118 P C 0.664 178.097 177.300 0.221 0.000 1.184 118 P CA 0.893 64.078 63.100 0.141 0.000 0.760 118 P CB 0.269 31.956 31.700 -0.023 0.000 0.884 119 G N -0.478 108.171 108.800 -0.252 0.000 2.201 119 G HA2 -0.173 3.788 3.960 0.001 0.000 0.212 119 G HA3 -0.173 3.788 3.960 0.001 0.000 0.212 119 G C -0.126 174.627 174.900 -0.245 0.000 0.994 119 G CA -0.038 44.431 45.100 -1.052 0.000 0.644 119 G HN 0.483 nan 8.290 nan 0.000 0.508 120 F N -0.931 118.932 119.950 -0.144 0.000 2.668 120 F HA 0.775 5.303 4.527 0.001 0.000 0.309 120 F C -1.088 174.764 175.800 0.087 0.000 1.117 120 F CA -2.706 55.337 58.000 0.073 0.000 0.951 120 F CB 0.752 39.989 39.000 0.395 0.000 1.323 120 F HN -0.059 nan 8.300 nan 0.000 0.451 121 N N 1.581 120.331 118.700 0.083 0.000 2.414 121 N HA 0.170 4.910 4.740 0.001 0.000 0.256 121 N C -0.277 175.237 175.510 0.007 0.000 1.029 121 N CA 0.088 53.119 53.050 -0.033 0.000 0.948 121 N CB 1.243 39.736 38.487 0.009 0.000 1.102 121 N HN 0.975 nan 8.380 nan 0.000 0.496 122 E N 2.123 122.264 120.200 -0.098 0.000 2.476 122 E HA 0.130 4.481 4.350 0.001 0.000 0.196 122 E C 0.513 177.115 176.600 0.003 0.000 1.029 122 E CA 0.140 56.536 56.400 -0.007 0.000 0.896 122 E CB 0.507 30.178 29.700 -0.047 0.000 1.012 122 E HN 0.477 nan 8.360 nan 0.000 0.475 123 K N -0.496 119.895 120.400 -0.015 0.000 2.306 123 K HA 0.172 4.492 4.320 0.001 0.000 0.200 123 K C 0.090 176.688 176.600 -0.004 0.000 1.083 123 K CA 0.315 56.596 56.287 -0.010 0.000 0.959 123 K CB 1.728 34.214 32.500 -0.024 0.000 0.994 123 K HN -0.039 nan 8.250 nan 0.000 0.492 124 V N 0.885 120.795 119.914 -0.008 0.000 2.924 124 V HA 0.305 4.426 4.120 0.001 0.000 0.300 124 V C -1.838 174.244 176.094 -0.020 0.000 1.227 124 V CA -0.791 61.500 62.300 -0.016 0.000 0.954 124 V CB 1.713 33.520 31.823 -0.027 0.000 1.055 124 V HN 0.229 nan 8.190 nan 0.000 0.429 125 c N 7.528 126.107 118.600 -0.035 0.000 2.493 125 c HA 0.723 5.293 4.570 0.001 0.000 0.326 125 c C -2.364 171.672 174.090 -0.090 0.000 1.200 125 c CA -0.992 55.304 56.329 -0.055 0.000 1.739 125 c CB 2.035 44.508 42.510 -0.061 0.000 2.300 125 c HN 0.842 nan 8.230 nan 0.000 0.500 126 P HA 0.135 nan 4.420 nan 0.000 0.272 126 P C -0.387 176.792 177.300 -0.202 0.000 1.230 126 P CA 0.234 63.259 63.100 -0.125 0.000 0.788 126 P CB 0.645 32.291 31.700 -0.089 0.000 0.949 127 D N -0.034 120.188 120.400 -0.296 0.000 2.228 127 D HA 0.045 4.685 4.640 0.001 0.000 0.259 127 D C 1.663 177.676 176.300 -0.478 0.000 1.249 127 D CA 0.192 53.823 54.000 -0.614 0.000 0.997 127 D CB -0.158 40.168 40.800 -0.791 0.000 1.151 127 D HN 0.245 nan 8.370 nan 0.000 0.536 128 F N 0.455 120.405 119.950 -0.000 0.000 1.980 128 F HA -0.024 4.504 4.527 0.001 0.000 0.297 128 F C 2.347 178.156 175.800 0.016 0.000 1.285 128 F CA 0.409 58.414 58.000 0.009 0.000 1.168 128 F CB -1.199 37.810 39.000 0.014 0.000 0.959 128 F HN 0.043 nan 8.300 nan 0.000 0.503 129 K N 0.218 120.797 120.400 0.299 0.000 2.242 129 K HA -0.214 4.107 4.320 0.001 0.000 0.206 129 K C 2.181 178.833 176.600 0.086 0.000 1.045 129 K CA 1.721 58.108 56.287 0.166 0.000 0.930 129 K CB -1.060 31.539 32.500 0.164 0.000 0.726 129 K HN 0.525 nan 8.250 nan 0.000 0.462 130 T N -0.509 114.071 114.554 0.043 0.000 2.649 130 T HA -0.217 4.134 4.350 0.001 0.000 0.268 130 T C 0.817 175.528 174.700 0.018 0.000 1.036 130 T CA 1.428 63.533 62.100 0.009 0.000 1.157 130 T CB -0.332 68.515 68.868 -0.035 0.000 0.861 130 T HN 0.274 nan 8.240 nan 0.000 0.445 131 c N 3.260 121.875 118.600 0.026 0.000 2.443 131 c HA 0.564 5.135 4.570 0.001 0.000 0.369 131 c C -2.043 172.077 174.090 0.050 0.000 1.241 131 c CA -1.633 54.715 56.329 0.031 0.000 2.413 131 c CB 1.067 43.593 42.510 0.028 0.000 2.451 131 c HN 0.477 nan 8.230 nan 0.000 0.595 132 P HA 0.092 nan 4.420 nan 0.000 0.271 132 P C 0.890 178.231 177.300 0.069 0.000 1.218 132 P CA 0.115 63.246 63.100 0.051 0.000 0.780 132 P CB 0.409 32.132 31.700 0.039 0.000 0.901 133 V N 0.877 120.836 119.914 0.075 0.000 2.277 133 V HA -0.307 3.814 4.120 0.001 0.000 0.253 133 V C 2.252 178.410 176.094 0.107 0.000 1.067 133 V CA 2.362 64.722 62.300 0.099 0.000 1.047 133 V CB -1.893 29.983 31.823 0.088 0.000 0.649 133 V HN 0.646 nan 8.190 nan 0.000 0.447 134 Q N 1.666 121.517 119.800 0.085 0.000 2.436 134 Q HA 0.063 4.404 4.340 0.001 0.000 0.209 134 Q C 1.918 177.975 176.000 0.095 0.000 0.965 134 Q CA 2.014 57.870 55.803 0.088 0.000 0.910 134 Q CB -0.235 28.545 28.738 0.070 0.000 0.980 134 Q HN 0.727 nan 8.270 nan 0.000 0.491 135 A N 1.050 123.922 122.820 0.087 0.000 1.956 135 A HA 0.107 4.428 4.320 0.001 0.000 0.212 135 A C 2.173 179.818 177.584 0.101 0.000 1.188 135 A CA 0.318 52.406 52.037 0.085 0.000 0.675 135 A CB -0.120 18.913 19.000 0.055 0.000 0.845 135 A HN 0.273 nan 8.150 nan 0.000 0.455 136 R N -0.172 120.392 120.500 0.107 0.000 2.148 136 R HA -0.019 4.322 4.340 0.001 0.000 0.223 136 R C 0.706 177.126 176.300 0.199 0.000 1.088 136 R CA 1.334 57.514 56.100 0.132 0.000 0.985 136 R CB -0.001 30.387 30.300 0.147 0.000 0.880 136 R HN 0.583 nan 8.270 nan 0.000 0.451 137 E N -0.705 119.612 120.200 0.195 0.000 2.548 137 E HA 0.037 4.388 4.350 0.001 0.000 0.206 137 E C 1.042 177.710 176.600 0.114 0.000 1.005 137 E CA -0.165 56.364 56.400 0.215 0.000 0.951 137 E CB 0.841 30.638 29.700 0.161 0.000 1.035 137 E HN 0.060 nan 8.360 nan 0.000 0.470 138 S N 0.420 116.221 115.700 0.168 0.000 2.359 138 S HA -0.201 4.270 4.470 0.001 0.000 0.224 138 S C 1.615 176.358 174.600 0.240 0.000 1.035 138 S CA 1.250 59.583 58.200 0.221 0.000 1.018 138 S CB -0.074 63.321 63.200 0.325 0.000 0.876 138 S HN 0.408 nan 8.310 nan 0.000 0.448 139 F N -0.012 119.975 119.950 0.062 0.000 2.123 139 F HA 0.189 4.716 4.527 0.001 0.000 0.289 139 F C 1.738 177.402 175.800 -0.228 0.000 1.099 139 F CA 1.204 59.069 58.000 -0.226 0.000 1.234 139 F CB -0.593 38.137 39.000 -0.449 0.000 1.034 139 F HN 0.261 nan 8.300 nan 0.000 0.479 140 W N 0.363 121.791 121.300 0.214 0.000 2.436 140 W HA 0.075 4.736 4.660 0.002 0.000 0.284 140 W C 2.556 179.085 176.519 0.016 0.000 1.225 140 W CA 1.129 58.585 57.345 0.185 0.000 1.271 140 W CB -1.005 28.683 29.460 0.380 0.000 1.114 140 W HN 0.143 nan 8.180 nan 0.000 0.559 141 G N -0.134 108.566 108.800 -0.166 0.000 2.403 141 G HA2 -0.252 3.709 3.960 0.001 0.000 0.216 141 G HA3 -0.252 3.709 3.960 0.001 0.000 0.216 141 G C 1.386 175.744 174.900 -0.904 0.000 1.154 141 G CA 1.024 45.374 45.100 -1.250 0.000 0.784 141 G HN 0.108 nan 8.290 nan 0.000 0.538 142 M N 1.487 120.701 119.600 -0.644 0.000 2.296 142 M HA 0.301 4.782 4.480 0.001 0.000 0.265 142 M C 2.518 178.212 176.300 -1.010 0.000 1.064 142 M CA 1.222 56.117 55.300 -0.675 0.000 1.109 142 M CB -0.253 32.058 32.600 -0.481 0.000 1.396 142 M HN 0.200 nan 8.290 nan 0.000 0.430 143 A N -1.429 120.769 122.820 -1.037 0.000 1.929 143 A HA -0.066 4.255 4.320 0.001 0.000 0.216 143 A C 2.224 179.706 177.584 -0.170 0.000 1.176 143 A CA 1.914 53.482 52.037 -0.781 0.000 0.628 143 A CB -0.887 17.834 19.000 -0.465 0.000 0.816 143 A HN 0.523 nan 8.150 nan 0.000 0.444 144 S N 0.152 115.847 115.700 -0.008 0.000 2.345 144 S HA -0.110 4.360 4.470 0.001 0.000 0.220 144 S C 2.325 177.053 174.600 0.213 0.000 1.031 144 S CA 1.400 59.748 58.200 0.246 0.000 0.996 144 S CB -0.353 63.044 63.200 0.328 0.000 0.882 144 S HN 0.625 nan 8.310 nan 0.000 0.445 145 S N 1.379 117.095 115.700 0.026 0.000 2.359 145 S HA -0.164 4.307 4.470 0.001 0.000 0.223 145 S C 2.189 176.826 174.600 0.062 0.000 1.039 145 S CA 1.529 59.752 58.200 0.039 0.000 1.042 145 S CB -0.631 62.533 63.200 -0.061 0.000 0.915 145 S HN 0.541 nan 8.310 nan 0.000 0.439 146 S N -0.183 115.492 115.700 -0.042 0.000 2.368 146 S HA -0.159 4.311 4.470 0.001 0.000 0.225 146 S C 1.743 176.442 174.600 0.164 0.000 1.030 146 S CA 1.385 59.596 58.200 0.017 0.000 0.999 146 S CB -0.512 62.634 63.200 -0.090 0.000 0.844 146 S HN 0.629 nan 8.310 nan 0.000 0.459 147 Y N 1.789 122.129 120.300 0.066 0.000 2.242 147 Y HA 0.084 4.635 4.550 0.001 0.000 0.291 147 Y C 2.310 178.336 175.900 0.210 0.000 1.137 147 Y CA 1.190 59.370 58.100 0.133 0.000 1.181 147 Y CB -0.834 37.719 38.460 0.156 0.000 0.989 147 Y HN 0.297 nan 8.280 nan 0.000 0.527 148 A N -0.670 122.333 122.820 0.305 0.000 1.898 148 A HA -0.234 4.087 4.320 0.001 0.000 0.216 148 A C 1.978 179.644 177.584 0.136 0.000 1.181 148 A CA 1.770 53.974 52.037 0.278 0.000 0.620 148 A CB -1.347 17.781 19.000 0.213 0.000 0.819 148 A HN 0.696 nan 8.150 nan 0.000 0.442 149 H N -0.093 119.009 119.070 0.053 0.000 2.518 149 H HA -0.008 4.549 4.556 0.001 0.000 0.292 149 H C 1.542 176.878 175.328 0.013 0.000 1.068 149 H CA 1.603 57.669 56.048 0.030 0.000 1.275 149 H CB 0.103 29.882 29.762 0.029 0.000 1.375 149 H HN 0.419 nan 8.280 nan 0.000 0.563 150 S N -0.519 115.201 115.700 0.034 0.000 2.540 150 S HA 0.361 4.832 4.470 0.001 0.000 0.218 150 S C 0.659 175.203 174.600 -0.093 0.000 0.977 150 S CA 0.121 58.308 58.200 -0.021 0.000 0.918 150 S CB 0.370 63.586 63.200 0.027 0.000 0.806 150 S HN 0.555 nan 8.310 nan 0.000 0.496 151 A N 1.858 124.601 122.820 -0.128 0.000 2.425 151 A HA 0.523 4.843 4.320 0.001 0.000 0.242 151 A C 0.160 177.689 177.584 -0.091 0.000 1.077 151 A CA 0.027 51.980 52.037 -0.140 0.000 0.781 151 A CB 0.329 19.259 19.000 -0.116 0.000 1.020 151 A HN 0.421 nan 8.150 nan 0.000 0.494 152 E N -0.359 119.798 120.200 -0.072 0.000 2.366 152 E HA 0.554 4.905 4.350 0.001 0.000 0.278 152 E C 0.174 176.754 176.600 -0.033 0.000 0.923 152 E CA -0.211 56.162 56.400 -0.045 0.000 0.761 152 E CB 1.965 31.646 29.700 -0.031 0.000 1.231 152 E HN 1.676 nan 8.360 nan 0.000 0.443 153 G N 1.700 110.490 108.800 -0.018 0.000 2.512 153 G HA2 -0.257 3.703 3.960 0.001 0.000 0.240 153 G HA3 -0.257 3.703 3.960 0.001 0.000 0.240 153 G C -0.581 174.311 174.900 -0.014 0.000 1.246 153 G CA -0.452 44.645 45.100 -0.005 0.000 0.919 153 G HN 0.554 nan 8.290 nan 0.000 0.577 154 E N -0.850 119.352 120.200 0.003 0.000 2.354 154 E HA 0.490 4.841 4.350 0.001 0.000 0.269 154 E C -0.392 176.211 176.600 0.004 0.000 1.036 154 E CA -0.296 56.108 56.400 0.006 0.000 0.876 154 E CB 1.908 31.627 29.700 0.031 0.000 1.009 154 E HN 0.452 nan 8.360 nan 0.000 0.416 155 V N 2.570 122.486 119.914 0.004 0.000 2.656 155 V HA 0.287 4.408 4.120 0.001 0.000 0.307 155 V C -0.585 175.549 176.094 0.067 0.000 1.051 155 V CA -0.443 61.884 62.300 0.046 0.000 0.893 155 V CB 2.479 34.370 31.823 0.114 0.000 0.999 155 V HN 0.689 nan 8.190 nan 0.000 0.426 156 T N 4.940 119.506 114.554 0.020 0.000 2.797 156 T HA 0.461 4.812 4.350 0.001 0.000 0.279 156 T C -1.444 173.338 174.700 0.137 0.000 0.991 156 T CA -0.185 61.894 62.100 -0.035 0.000 0.979 156 T CB 0.947 69.596 68.868 -0.365 0.000 0.943 156 T HN 0.510 nan 8.240 nan 0.000 0.444 157 Y N 4.461 124.732 120.300 -0.048 0.000 2.447 157 Y HA 0.586 5.137 4.550 0.001 0.000 0.325 157 Y C -0.557 175.269 175.900 -0.123 0.000 0.976 157 Y CA -1.786 56.263 58.100 -0.086 0.000 1.280 157 Y CB 0.917 39.174 38.460 -0.338 0.000 1.104 157 Y HN 0.678 nan 8.280 nan 0.000 0.486 158 M N 7.630 127.073 119.600 -0.263 0.000 2.233 158 M HA 0.690 5.171 4.480 0.001 0.000 0.355 158 M C -1.867 174.149 176.300 -0.473 0.000 1.191 158 M CA -0.428 54.687 55.300 -0.308 0.000 1.101 158 M CB 1.020 33.547 32.600 -0.122 0.000 1.592 158 M HN 0.554 nan 8.290 nan 0.000 0.461 159 V N 3.709 123.349 119.914 -0.457 0.000 3.078 159 V HA 0.439 4.560 4.120 0.001 0.000 0.311 159 V C -1.502 174.469 176.094 -0.204 0.000 1.138 159 V CA -0.727 61.333 62.300 -0.400 0.000 1.007 159 V CB 2.397 33.839 31.823 -0.634 0.000 1.045 159 V HN 0.922 nan 8.190 nan 0.000 0.432 160 D N 2.824 123.163 120.400 -0.102 0.000 2.312 160 D HA 0.502 5.142 4.640 0.001 0.000 0.252 160 D C 0.483 176.759 176.300 -0.040 0.000 1.150 160 D CA 0.697 54.668 54.000 -0.050 0.000 0.870 160 D CB 1.584 42.392 40.800 0.013 0.000 1.153 160 D HN 0.826 nan 8.370 nan 0.000 0.457 161 G N 1.730 110.506 108.800 -0.041 0.000 4.250 161 G HA2 0.173 4.134 3.960 0.001 0.000 0.295 161 G HA3 0.173 4.134 3.960 0.001 0.000 0.295 161 G C 0.298 175.322 174.900 0.206 0.000 1.081 161 G CA -0.397 44.735 45.100 0.053 0.000 0.854 161 G HN 0.354 nan 8.290 nan 0.000 0.524 162 S N -0.281 115.497 115.700 0.130 0.000 2.937 162 S HA 0.198 4.668 4.470 0.001 0.000 0.252 162 S C 0.012 174.648 174.600 0.059 0.000 1.022 162 S CA -0.579 57.689 58.200 0.115 0.000 1.079 162 S CB 0.124 63.391 63.200 0.112 0.000 1.035 162 S HN 0.487 nan 8.310 nan 0.000 0.594 163 N N 2.601 121.333 118.700 0.053 0.000 2.511 163 N HA 0.274 5.015 4.740 0.001 0.000 0.249 163 N C -1.878 173.652 175.510 0.034 0.000 0.971 163 N CA -2.051 51.021 53.050 0.038 0.000 0.938 163 N CB 1.501 40.010 38.487 0.037 0.000 1.131 163 N HN -0.030 nan 8.380 nan 0.000 0.505 164 P HA -0.093 nan 4.420 nan 0.000 0.229 164 P C 0.181 177.492 177.300 0.018 0.000 1.160 164 P CA 1.033 64.146 63.100 0.021 0.000 0.777 164 P CB 0.306 32.014 31.700 0.014 0.000 0.814 165 K N -0.461 119.949 120.400 0.017 0.000 2.323 165 K HA 0.187 4.508 4.320 0.001 0.000 0.197 165 K C 0.750 177.360 176.600 0.015 0.000 1.043 165 K CA 0.180 56.475 56.287 0.013 0.000 0.997 165 K CB -0.213 32.293 32.500 0.009 0.000 0.807 165 K HN 0.014 nan 8.250 nan 0.000 0.497 166 V N 3.162 123.089 119.914 0.022 0.000 2.398 166 V HA 0.387 4.508 4.120 0.001 0.000 0.282 166 V C -2.847 173.269 176.094 0.036 0.000 1.014 166 V CA -2.754 59.561 62.300 0.026 0.000 0.838 166 V CB 1.343 33.183 31.823 0.028 0.000 1.018 166 V HN 0.117 nan 8.190 nan 0.000 0.432 167 P HA 0.101 nan 4.420 nan 0.000 0.267 167 P C 0.891 178.237 177.300 0.076 0.000 1.200 167 P CA 0.560 63.693 63.100 0.053 0.000 0.772 167 P CB 1.411 33.137 31.700 0.044 0.000 0.855 168 A N 2.699 125.579 122.820 0.100 0.000 1.986 168 A HA -0.176 4.145 4.320 0.001 0.000 0.220 168 A C 0.880 178.612 177.584 0.247 0.000 1.171 168 A CA 1.466 53.572 52.037 0.115 0.000 0.640 168 A CB -1.030 18.023 19.000 0.088 0.000 0.811 168 A HN 0.687 nan 8.150 nan 0.000 0.451 169 Y N -0.398 119.988 120.300 0.143 0.000 2.338 169 Y HA 0.644 5.195 4.550 0.001 0.000 0.333 169 Y C -0.450 175.534 175.900 0.141 0.000 0.968 169 Y CA -1.368 56.851 58.100 0.199 0.000 1.123 169 Y CB 1.052 39.639 38.460 0.212 0.000 1.165 169 Y HN 0.157 nan 8.280 nan 0.000 0.452 170 R N 6.731 126.785 120.500 -0.743 0.000 2.628 170 R HA 0.360 4.701 4.340 0.001 0.000 0.288 170 R C -2.375 173.479 176.300 -0.744 0.000 0.980 170 R CA -1.913 53.797 56.100 -0.650 0.000 0.891 170 R CB 2.087 32.253 30.300 -0.225 0.000 1.188 170 R HN 0.401 nan 8.270 nan 0.000 0.450 171 P HA -0.126 nan 4.420 nan 0.000 0.213 171 P C -0.242 176.941 177.300 -0.196 0.000 1.170 171 P CA 1.178 64.107 63.100 -0.286 0.000 0.893 171 P CB 0.254 31.857 31.700 -0.163 0.000 0.784 172 D N -0.142 120.166 120.400 -0.154 0.000 2.801 172 D HA 0.126 4.767 4.640 0.001 0.000 0.232 172 D C 0.073 176.349 176.300 -0.041 0.000 1.128 172 D CA 0.314 54.251 54.000 -0.106 0.000 1.003 172 D CB -0.703 40.055 40.800 -0.070 0.000 1.110 172 D HN 0.148 nan 8.370 nan 0.000 0.477 173 S N -1.331 114.352 115.700 -0.028 0.000 2.599 173 S HA 0.370 4.841 4.470 0.001 0.000 0.287 173 S C 0.769 175.479 174.600 0.183 0.000 1.105 173 S CA -0.737 57.538 58.200 0.124 0.000 0.899 173 S CB 0.995 64.260 63.200 0.109 0.000 1.100 173 S HN -0.066 nan 8.310 nan 0.000 0.482 174 F N 0.535 120.531 119.950 0.078 0.000 2.161 174 F HA 0.046 4.574 4.527 0.001 0.000 0.300 174 F C 1.823 177.667 175.800 0.074 0.000 1.089 174 F CA 0.893 59.007 58.000 0.190 0.000 1.282 174 F CB -0.719 38.434 39.000 0.255 0.000 1.010 174 F HN 0.758 nan 8.300 nan 0.000 0.485 175 F N 0.488 120.488 119.950 0.084 0.000 2.113 175 F HA -0.011 4.517 4.527 0.001 0.000 0.297 175 F C 2.425 178.131 175.800 -0.157 0.000 1.103 175 F CA 1.720 59.624 58.000 -0.159 0.000 1.248 175 F CB -0.940 37.853 39.000 -0.345 0.000 0.999 175 F HN -0.085 nan 8.300 nan 0.000 0.475 176 G N -0.349 108.396 108.800 -0.091 0.000 2.484 176 G HA2 -0.140 3.821 3.960 0.001 0.000 0.218 176 G HA3 -0.140 3.821 3.960 0.001 0.000 0.218 176 G C 1.595 176.321 174.900 -0.290 0.000 1.130 176 G CA 0.549 45.567 45.100 -0.137 0.000 0.784 176 G HN 0.365 nan 8.290 nan 0.000 0.543 177 K N -1.294 118.863 120.400 -0.406 0.000 2.287 177 K HA 0.198 4.519 4.320 0.001 0.000 0.199 177 K C 1.585 177.732 176.600 -0.755 0.000 1.061 177 K CA 0.363 56.253 56.287 -0.661 0.000 0.976 177 K CB 0.235 32.105 32.500 -1.048 0.000 0.898 177 K HN 0.332 nan 8.250 nan 0.000 0.492 178 Y N 1.167 121.327 120.300 -0.234 0.000 2.609 178 Y HA 0.164 4.715 4.550 0.002 0.000 0.281 178 Y C 1.855 177.641 175.900 -0.190 0.000 1.132 178 Y CA 0.077 58.057 58.100 -0.200 0.000 1.264 178 Y CB 0.207 38.549 38.460 -0.196 0.000 1.325 178 Y HN -0.025 nan 8.280 nan 0.000 0.514 179 E N -0.006 120.109 120.200 -0.140 0.000 2.042 179 E HA -0.094 4.256 4.350 0.001 0.000 0.189 179 E C 1.842 178.086 176.600 -0.594 0.000 0.974 179 E CA 0.902 57.085 56.400 -0.363 0.000 0.806 179 E CB -0.258 29.085 29.700 -0.593 0.000 0.769 179 E HN 0.145 nan 8.360 nan 0.000 0.451 180 L N 1.520 122.169 121.223 -0.958 0.000 2.083 180 L HA -0.050 4.291 4.340 0.001 0.000 0.209 180 L C -1.006 175.665 176.870 -0.333 0.000 1.083 180 L CA 1.841 56.205 54.840 -0.794 0.000 0.752 180 L CB -0.789 40.606 42.059 -1.106 0.000 0.899 180 L HN 0.004 nan 8.230 nan 0.000 0.433 181 P HA -0.045 nan 4.420 nan 0.000 0.226 181 P C 0.723 177.995 177.300 -0.046 0.000 1.153 181 P CA 1.108 64.127 63.100 -0.136 0.000 0.777 181 P CB 0.005 31.614 31.700 -0.152 0.000 0.794 182 N N -1.446 117.226 118.700 -0.046 0.000 2.205 182 N HA 0.065 4.806 4.740 0.001 0.000 0.201 182 N C -0.055 175.512 175.510 0.094 0.000 1.128 182 N CA -0.056 53.037 53.050 0.073 0.000 0.867 182 N CB 0.221 38.766 38.487 0.097 0.000 0.996 182 N HN 0.103 nan 8.380 nan 0.000 0.503 183 L N 2.002 123.241 121.223 0.027 0.000 2.455 183 L HA 0.073 4.414 4.340 0.001 0.000 0.272 183 L C 1.305 178.263 176.870 0.146 0.000 1.174 183 L CA 0.370 55.225 54.840 0.025 0.000 0.869 183 L CB 0.514 42.518 42.059 -0.092 0.000 1.130 183 L HN 0.106 nan 8.230 nan 0.000 0.474 184 T N -0.422 114.156 114.554 0.039 0.000 2.897 184 T HA 0.279 4.630 4.350 0.001 0.000 0.278 184 T C 0.938 175.751 174.700 0.187 0.000 0.981 184 T CA -0.515 61.614 62.100 0.049 0.000 0.973 184 T CB 0.607 69.378 68.868 -0.161 0.000 1.092 184 T HN 0.553 nan 8.240 nan 0.000 0.543 185 N N -0.385 118.402 118.700 0.145 0.000 2.551 185 N HA -0.024 4.717 4.740 0.001 0.000 0.199 185 N C 0.809 176.394 175.510 0.125 0.000 1.277 185 N CA 0.127 53.287 53.050 0.183 0.000 0.870 185 N CB -0.441 38.094 38.487 0.081 0.000 1.028 185 N HN 0.687 nan 8.380 nan 0.000 0.452 186 K N -0.486 119.952 120.400 0.065 0.000 2.361 186 K HA 0.129 4.450 4.320 0.001 0.000 0.196 186 K C -0.139 176.481 176.600 0.035 0.000 1.039 186 K CA 0.139 56.441 56.287 0.026 0.000 1.001 186 K CB 0.541 33.028 32.500 -0.022 0.000 0.795 186 K HN 0.059 nan 8.250 nan 0.000 0.495 187 V N 1.497 121.442 119.914 0.051 0.000 2.488 187 V HA -0.005 4.116 4.120 0.001 0.000 0.277 187 V C 1.022 177.170 176.094 0.090 0.000 1.046 187 V CA 0.412 62.686 62.300 -0.044 0.000 0.986 187 V CB 1.393 33.029 31.823 -0.310 0.000 0.989 187 V HN 0.176 nan 8.190 nan 0.000 0.475 188 T N 4.519 119.098 114.554 0.041 0.000 3.034 188 T HA 0.213 4.564 4.350 0.001 0.000 0.248 188 T C 0.611 175.388 174.700 0.128 0.000 1.040 188 T CA 0.290 62.464 62.100 0.123 0.000 1.107 188 T CB 0.066 68.976 68.868 0.070 0.000 0.932 188 T HN 0.621 nan 8.240 nan 0.000 0.474 189 R N 0.498 121.009 120.500 0.019 0.000 2.579 189 R HA 0.457 4.797 4.340 0.001 0.000 0.260 189 R C -2.383 173.898 176.300 -0.031 0.000 1.103 189 R CA -0.355 55.767 56.100 0.037 0.000 0.942 189 R CB 1.353 31.681 30.300 0.047 0.000 1.251 189 R HN -0.038 nan 8.270 nan 0.000 0.450 190 V N 4.892 124.810 119.914 0.006 0.000 2.333 190 V HA 0.376 4.497 4.120 0.001 0.000 0.274 190 V C -0.190 175.865 176.094 -0.066 0.000 1.028 190 V CA -0.492 61.822 62.300 0.025 0.000 0.851 190 V CB 1.431 33.339 31.823 0.141 0.000 1.000 190 V HN 0.567 nan 8.190 nan 0.000 0.456 191 K N 3.984 124.337 120.400 -0.079 0.000 2.293 191 K HA 0.554 4.875 4.320 0.001 0.000 0.267 191 K C -0.677 175.826 176.600 -0.161 0.000 1.010 191 K CA -0.391 55.791 56.287 -0.175 0.000 0.875 191 K CB 2.139 34.590 32.500 -0.083 0.000 1.106 191 K HN 0.567 nan 8.250 nan 0.000 0.450 192 V N 3.766 123.510 119.914 -0.283 0.000 2.547 192 V HA 0.564 4.685 4.120 0.001 0.000 0.299 192 V C -0.493 175.492 176.094 -0.182 0.000 1.040 192 V CA -0.706 61.493 62.300 -0.168 0.000 0.913 192 V CB 1.118 32.911 31.823 -0.049 0.000 0.992 192 V HN 0.618 nan 8.190 nan 0.000 0.449 193 I N 6.198 126.655 120.570 -0.187 0.000 2.354 193 I HA 0.398 4.569 4.170 0.001 0.000 0.286 193 I C -0.427 175.545 176.117 -0.241 0.000 1.007 193 I CA -0.820 60.367 61.300 -0.188 0.000 1.167 193 I CB 1.836 39.738 38.000 -0.162 0.000 1.320 193 I HN 0.454 nan 8.210 nan 0.000 0.458 194 V N 7.206 126.973 119.914 -0.246 0.000 2.461 194 V HA 0.233 4.354 4.120 0.001 0.000 0.275 194 V C 0.002 175.839 176.094 -0.428 0.000 1.047 194 V CA -0.545 61.561 62.300 -0.324 0.000 0.955 194 V CB 1.566 33.193 31.823 -0.328 0.000 0.988 194 V HN 0.474 nan 8.190 nan 0.000 0.471 195 L N 5.420 126.418 121.223 -0.376 0.000 2.255 195 L HA 0.460 4.801 4.340 0.001 0.000 0.289 195 L C -0.152 176.528 176.870 -0.317 0.000 1.046 195 L CA -0.081 54.572 54.840 -0.311 0.000 0.816 195 L CB 0.260 42.209 42.059 -0.184 0.000 1.197 195 L HN 0.599 nan 8.230 nan 0.000 0.427 196 H N 5.790 124.819 119.070 -0.068 0.000 2.821 196 H HA 0.284 4.840 4.556 0.001 0.000 0.262 196 H C -0.154 175.147 175.328 -0.045 0.000 1.402 196 H CA -0.462 55.557 56.048 -0.049 0.000 1.293 196 H CB 0.151 29.886 29.762 -0.046 0.000 1.533 196 H HN 0.450 nan 8.280 nan 0.000 0.528 197 R N 2.501 123.039 120.500 0.062 0.000 2.481 197 R HA -0.033 4.308 4.340 0.001 0.000 0.291 197 R C 0.352 176.671 176.300 0.031 0.000 0.934 197 R CA 0.017 56.134 56.100 0.028 0.000 1.116 197 R CB 0.568 30.882 30.300 0.024 0.000 0.895 197 R HN 0.504 nan 8.270 nan 0.000 0.410 198 L N 2.319 123.551 121.223 0.016 0.000 2.543 198 L HA -0.126 4.214 4.340 0.001 0.000 0.285 198 L C 1.770 178.646 176.870 0.010 0.000 1.236 198 L CA 1.210 56.057 54.840 0.012 0.000 0.871 198 L CB 0.133 42.197 42.059 0.008 0.000 1.121 198 L HN 1.020 nan 8.230 nan 0.000 0.501 199 G N 1.958 110.761 108.800 0.006 0.000 4.677 199 G HA2 -0.229 3.732 3.960 0.001 0.000 0.215 199 G HA3 -0.229 3.732 3.960 0.001 0.000 0.215 199 G C 0.178 175.078 174.900 -0.000 0.000 1.506 199 G CA 0.077 45.178 45.100 0.003 0.000 1.016 199 G HN 0.695 nan 8.290 nan 0.000 0.653 200 E N 2.100 122.302 120.200 0.004 0.000 2.468 200 E HA 0.291 4.642 4.350 0.001 0.000 0.263 200 E C 0.233 176.828 176.600 -0.008 0.000 1.192 200 E CA -0.102 56.300 56.400 0.003 0.000 1.016 200 E CB 0.629 30.335 29.700 0.011 0.000 0.980 200 E HN 0.489 nan 8.360 nan 0.000 0.467 201 K N 1.572 121.965 120.400 -0.011 0.000 2.379 201 K HA 0.104 4.425 4.320 0.001 0.000 0.284 201 K C -0.225 176.353 176.600 -0.036 0.000 1.044 201 K CA -0.205 56.066 56.287 -0.028 0.000 0.974 201 K CB 0.273 32.763 32.500 -0.017 0.000 0.962 201 K HN 0.425 nan 8.250 nan 0.000 0.474 202 I N 6.917 127.423 120.570 -0.107 0.000 2.505 202 I HA -0.098 4.073 4.170 0.001 0.000 0.287 202 I C 1.240 177.298 176.117 -0.097 0.000 1.104 202 I CA -0.251 60.918 61.300 -0.218 0.000 1.387 202 I CB 0.459 38.185 38.000 -0.457 0.000 1.404 202 I HN 0.590 nan 8.210 nan 0.000 0.528 203 I N 4.192 124.763 120.570 0.002 0.000 2.947 203 I HA 0.136 4.306 4.170 0.001 0.000 0.263 203 I C 0.892 177.049 176.117 0.065 0.000 1.130 203 I CA 0.899 62.218 61.300 0.033 0.000 1.448 203 I CB -0.368 37.662 38.000 0.051 0.000 1.222 203 I HN 0.476 nan 8.210 nan 0.000 0.453 204 E N 2.707 122.998 120.200 0.152 0.000 2.171 204 E HA 0.388 4.739 4.350 0.001 0.000 0.271 204 E C -0.469 176.266 176.600 0.225 0.000 0.916 204 E CA -0.466 56.031 56.400 0.161 0.000 0.774 204 E CB 2.509 32.288 29.700 0.132 0.000 1.128 204 E HN 0.039 nan 8.360 nan 0.000 0.403 205 K N 1.067 121.553 120.400 0.142 0.000 2.281 205 K HA 0.426 4.747 4.320 0.001 0.000 0.242 205 K C -0.226 176.446 176.600 0.120 0.000 0.971 205 K CA -0.702 55.671 56.287 0.143 0.000 0.834 205 K CB 1.863 34.413 32.500 0.083 0.000 1.181 205 K HN 0.519 nan 8.250 nan 0.000 0.435 206 c N 0.149 118.819 118.600 0.117 0.000 2.605 206 c HA 0.332 4.903 4.570 0.001 0.000 0.404 206 c C 1.517 175.677 174.090 0.116 0.000 1.284 206 c CA 0.986 57.392 56.329 0.129 0.000 2.199 206 c CB -0.399 42.179 42.510 0.113 0.000 2.647 206 c HN 1.037 nan 8.230 nan 0.000 0.604 207 G N 1.662 110.539 108.800 0.128 0.000 2.225 207 G HA2 -0.023 3.937 3.960 0.001 0.000 0.267 207 G HA3 -0.023 3.937 3.960 0.001 0.000 0.267 207 G C 0.417 175.351 174.900 0.056 0.000 1.024 207 G CA 0.580 45.730 45.100 0.083 0.000 0.784 207 G HN 1.334 nan 8.290 nan 0.000 0.507 208 A N -2.097 120.759 122.820 0.061 0.000 1.878 208 A HA 0.787 5.108 4.320 0.001 0.000 0.201 208 A C 1.813 179.426 177.584 0.048 0.000 1.831 208 A CA 1.388 53.455 52.037 0.049 0.000 1.050 208 A CB -0.329 18.702 19.000 0.052 0.000 1.063 208 A HN 1.568 nan 8.150 nan 0.000 0.588 209 G N -0.413 108.426 108.800 0.064 0.000 2.727 209 G HA2 0.310 4.271 3.960 0.001 0.000 0.212 209 G HA3 0.310 4.271 3.960 0.001 0.000 0.212 209 G C 1.539 176.488 174.900 0.082 0.000 2.076 209 G CA 1.300 46.438 45.100 0.064 0.000 0.744 209 G HN 0.910 nan 8.290 nan 0.000 0.775 210 S N 0.129 115.900 115.700 0.118 0.000 2.481 210 S HA 0.083 4.554 4.470 0.001 0.000 0.231 210 S C 2.050 176.763 174.600 0.189 0.000 0.996 210 S CA 0.344 58.659 58.200 0.192 0.000 0.942 210 S CB -0.045 63.299 63.200 0.240 0.000 0.768 210 S HN 0.091 nan 8.310 nan 0.000 0.520 211 L N 1.072 122.381 121.223 0.144 0.000 2.376 211 L HA 0.244 4.585 4.340 0.001 0.000 0.219 211 L C 2.107 178.991 176.870 0.023 0.000 1.133 211 L CA 1.016 55.938 54.840 0.135 0.000 0.816 211 L CB -1.182 40.977 42.059 0.166 0.000 0.933 211 L HN 0.456 nan 8.230 nan 0.000 0.449 212 L N -1.014 120.214 121.223 0.007 0.000 2.298 212 L HA -0.059 4.281 4.340 0.001 0.000 0.209 212 L C 1.808 178.617 176.870 -0.102 0.000 1.084 212 L CA 0.774 55.577 54.840 -0.061 0.000 0.816 212 L CB -0.014 42.036 42.059 -0.014 0.000 0.967 212 L HN 0.176 nan 8.230 nan 0.000 0.460 213 D N 0.300 120.681 120.400 -0.031 0.000 2.117 213 D HA -0.198 4.442 4.640 0.001 0.000 0.198 213 D C 2.024 178.225 176.300 -0.164 0.000 0.982 213 D CA 0.968 54.948 54.000 -0.032 0.000 0.828 213 D CB -0.075 40.783 40.800 0.098 0.000 0.967 213 D HN 0.215 nan 8.370 nan 0.000 0.464 214 L N 1.266 122.328 121.223 -0.268 0.000 2.046 214 L HA -0.138 4.203 4.340 0.001 0.000 0.208 214 L C 2.144 178.682 176.870 -0.554 0.000 1.077 214 L CA 1.784 56.312 54.840 -0.521 0.000 0.747 214 L CB -0.563 41.228 42.059 -0.446 0.000 0.896 214 L HN -0.020 nan 8.230 nan 0.000 0.432 215 E N -0.346 119.388 120.200 -0.777 0.000 2.070 215 E HA -0.313 4.038 4.350 0.001 0.000 0.197 215 E C 2.100 178.329 176.600 -0.619 0.000 1.004 215 E CA 1.986 57.617 56.400 -1.282 0.000 0.805 215 E CB -0.076 29.062 29.700 -0.936 0.000 0.744 215 E HN 0.547 nan 8.360 nan 0.000 0.451 216 K N -0.090 120.094 120.400 -0.361 0.000 2.097 216 K HA -0.127 4.194 4.320 0.001 0.000 0.205 216 K C 2.223 178.709 176.600 -0.189 0.000 1.050 216 K CA 0.987 57.145 56.287 -0.214 0.000 0.938 216 K CB -0.172 32.241 32.500 -0.146 0.000 0.718 216 K HN 0.146 nan 8.250 nan 0.000 0.442 217 L N 1.049 122.148 121.223 -0.207 0.000 2.056 217 L HA -0.123 4.218 4.340 0.001 0.000 0.207 217 L C 1.975 178.754 176.870 -0.151 0.000 1.078 217 L CA 1.452 56.189 54.840 -0.172 0.000 0.749 217 L CB -0.372 41.578 42.059 -0.181 0.000 0.901 217 L HN -0.115 nan 8.230 nan 0.000 0.433 218 V N 0.272 120.106 119.914 -0.133 0.000 2.255 218 V HA -0.345 3.775 4.120 0.001 0.000 0.247 218 V C 2.591 178.696 176.094 0.019 0.000 1.051 218 V CA 2.397 64.719 62.300 0.037 0.000 1.018 218 V CB -0.753 31.149 31.823 0.132 0.000 0.641 218 V HN 0.497 nan 8.190 nan 0.000 0.445 219 K N 0.275 120.647 120.400 -0.047 0.000 2.211 219 K HA -0.024 4.296 4.320 0.001 0.000 0.203 219 K C 2.203 178.707 176.600 -0.160 0.000 1.050 219 K CA 1.237 57.497 56.287 -0.044 0.000 0.945 219 K CB -0.356 32.129 32.500 -0.025 0.000 0.732 219 K HN 0.477 nan 8.250 nan 0.000 0.451 220 A N 1.965 124.665 122.820 -0.202 0.000 2.015 220 A HA -0.133 4.188 4.320 0.001 0.000 0.219 220 A C 1.572 178.836 177.584 -0.534 0.000 1.163 220 A CA 1.234 53.100 52.037 -0.285 0.000 0.646 220 A CB -0.130 18.748 19.000 -0.204 0.000 0.806 220 A HN 0.175 nan 8.150 nan 0.000 0.448 221 K N -1.207 118.914 120.400 -0.464 0.000 2.437 221 K HA 0.180 4.501 4.320 0.001 0.000 0.198 221 K C -0.552 175.537 176.600 -0.851 0.000 1.024 221 K CA 0.327 56.243 56.287 -0.618 0.000 1.148 221 K CB -0.139 32.150 32.500 -0.352 0.000 0.860 221 K HN 0.737 nan 8.250 nan 0.000 0.515 222 H N -2.047 116.805 119.070 -0.363 0.000 3.022 222 H HA -0.158 4.399 4.556 0.001 0.000 0.258 222 H C -0.659 174.501 175.328 -0.280 0.000 1.212 222 H CA 0.293 56.150 56.048 -0.318 0.000 1.126 222 H CB -2.123 27.457 29.762 -0.303 0.000 1.267 222 H HN 0.063 nan 8.280 nan 0.000 0.345 223 F N 0.227 120.227 119.950 0.083 0.000 2.483 223 F HA 0.730 5.258 4.527 0.001 0.000 0.329 223 F C 0.891 176.756 175.800 0.107 0.000 1.064 223 F CA -0.604 57.451 58.000 0.091 0.000 0.986 223 F CB 1.005 40.055 39.000 0.083 0.000 1.218 223 F HN 0.166 nan 8.300 nan 0.000 0.484 224 A N 1.635 124.652 122.820 0.328 0.000 2.313 224 A HA 0.605 4.926 4.320 0.001 0.000 0.261 224 A C -1.468 176.289 177.584 0.289 0.000 1.090 224 A CA -0.152 52.027 52.037 0.237 0.000 0.807 224 A CB 0.236 19.331 19.000 0.159 0.000 1.055 224 A HN 0.650 nan 8.150 nan 0.000 0.492 225 F N 0.382 120.383 119.950 0.084 0.000 2.561 225 F HA 0.560 5.088 4.527 0.001 0.000 0.313 225 F C -1.131 174.699 175.800 0.050 0.000 1.126 225 F CA -0.600 57.440 58.000 0.067 0.000 0.918 225 F CB 1.983 41.018 39.000 0.058 0.000 1.199 225 F HN 0.624 nan 8.300 nan 0.000 0.444 226 D N 4.459 124.482 120.400 -0.629 0.000 2.738 226 D HA 0.525 5.166 4.640 0.001 0.000 0.237 226 D C -1.770 174.088 176.300 -0.735 0.000 1.123 226 D CA -0.116 53.621 54.000 -0.438 0.000 0.856 226 D CB 2.172 42.849 40.800 -0.205 0.000 1.552 226 D HN 0.755 nan 8.370 nan 0.000 0.480 227 c N 3.781 122.146 118.600 -0.393 0.000 2.686 227 c HA 0.864 5.435 4.570 0.001 0.000 0.318 227 c C -1.340 172.682 174.090 -0.113 0.000 1.160 227 c CA -0.214 55.954 56.329 -0.268 0.000 1.396 227 c CB 0.177 42.652 42.510 -0.059 0.000 1.924 227 c HN 0.513 nan 8.230 nan 0.000 0.471 228 V N 3.273 123.124 119.914 -0.105 0.000 3.049 228 V HA 0.793 4.914 4.120 0.001 0.000 0.309 228 V C -1.146 174.888 176.094 -0.099 0.000 1.148 228 V CA -0.509 61.745 62.300 -0.077 0.000 0.990 228 V CB 1.926 33.703 31.823 -0.077 0.000 1.039 228 V HN 0.903 nan 8.190 nan 0.000 0.430 229 E N 1.669 121.821 120.200 -0.080 0.000 2.210 229 E HA 0.488 4.839 4.350 0.001 0.000 0.266 229 E C -0.859 175.675 176.600 -0.110 0.000 0.883 229 E CA -1.075 55.245 56.400 -0.133 0.000 0.761 229 E CB 1.411 31.094 29.700 -0.029 0.000 1.156 229 E HN 0.681 nan 8.360 nan 0.000 0.412 230 N N 1.929 120.522 118.700 -0.179 0.000 2.686 230 N HA -0.119 4.622 4.740 0.001 0.000 0.261 230 N C -2.339 173.069 175.510 -0.169 0.000 1.001 230 N CA 0.633 53.584 53.050 -0.165 0.000 0.764 230 N CB -1.266 37.164 38.487 -0.096 0.000 0.898 230 N HN 0.548 nan 8.380 nan 0.000 0.544 231 P HA -0.039 nan 4.420 nan 0.000 0.269 231 P C 1.006 178.173 177.300 -0.221 0.000 1.217 231 P CA -0.041 62.965 63.100 -0.158 0.000 0.783 231 P CB 0.832 32.458 31.700 -0.123 0.000 0.898 232 R N 1.554 121.916 120.500 -0.229 0.000 2.113 232 R HA -0.210 4.131 4.340 0.001 0.000 0.244 232 R C 2.344 178.412 176.300 -0.387 0.000 1.142 232 R CA 2.359 58.210 56.100 -0.414 0.000 0.953 232 R CB -1.113 28.972 30.300 -0.359 0.000 0.860 232 R HN 0.591 nan 8.270 nan 0.000 0.438 233 A N 0.264 123.014 122.820 -0.116 0.000 1.940 233 A HA -0.137 4.184 4.320 0.001 0.000 0.219 233 A C 2.270 179.812 177.584 -0.070 0.000 1.176 233 A CA 1.645 53.712 52.037 0.050 0.000 0.631 233 A CB -0.355 18.768 19.000 0.204 0.000 0.814 233 A HN 0.170 nan 8.150 nan 0.000 0.446 234 V N -0.262 119.463 119.914 -0.314 0.000 2.591 234 V HA -0.121 3.999 4.120 0.001 0.000 0.249 234 V C 2.373 178.333 176.094 -0.223 0.000 1.053 234 V CA 1.233 63.285 62.300 -0.412 0.000 1.068 234 V CB -0.598 30.883 31.823 -0.570 0.000 0.689 234 V HN 0.605 nan 8.190 nan 0.000 0.462 235 L N -0.731 120.342 121.223 -0.251 0.000 2.017 235 L HA -0.160 4.181 4.340 0.001 0.000 0.208 235 L C 2.509 179.321 176.870 -0.096 0.000 1.073 235 L CA 2.251 56.956 54.840 -0.225 0.000 0.745 235 L CB -0.413 41.434 42.059 -0.354 0.000 0.894 235 L HN 0.259 nan 8.230 nan 0.000 0.432 236 F N -0.430 119.500 119.950 -0.033 0.000 2.134 236 F HA -0.252 4.276 4.527 0.001 0.000 0.299 236 F C 2.499 178.293 175.800 -0.010 0.000 1.097 236 F CA 0.742 58.734 58.000 -0.013 0.000 1.264 236 F CB -1.051 37.948 39.000 -0.001 0.000 1.001 236 F HN 0.037 nan 8.300 nan 0.000 0.479 237 L N -0.299 121.031 121.223 0.178 0.000 1.990 237 L HA -0.253 4.088 4.340 0.001 0.000 0.213 237 L C 2.298 179.203 176.870 0.059 0.000 1.072 237 L CA 1.808 56.709 54.840 0.102 0.000 0.755 237 L CB -0.741 41.357 42.059 0.065 0.000 0.889 237 L HN 0.128 nan 8.230 nan 0.000 0.432 238 L N -0.347 120.888 121.223 0.020 0.000 2.131 238 L HA -0.215 4.126 4.340 0.001 0.000 0.210 238 L C 2.747 179.637 176.870 0.033 0.000 1.092 238 L CA 1.374 56.218 54.840 0.007 0.000 0.759 238 L CB -1.201 40.843 42.059 -0.026 0.000 0.903 238 L HN 0.379 nan 8.230 nan 0.000 0.435 239 c N -2.332 116.309 118.600 0.068 0.000 2.457 239 c HA -0.099 4.472 4.570 0.001 0.000 0.278 239 c C 3.137 177.265 174.090 0.065 0.000 1.309 239 c CA 0.927 57.304 56.329 0.080 0.000 1.735 239 c CB -0.672 41.928 42.510 0.149 0.000 1.992 239 c HN 0.599 nan 8.230 nan 0.000 0.493 240 S N 0.705 116.447 115.700 0.070 0.000 2.392 240 S HA -0.252 4.219 4.470 0.001 0.000 0.232 240 S C 1.295 175.913 174.600 0.031 0.000 1.041 240 S CA 2.278 60.505 58.200 0.045 0.000 1.026 240 S CB -0.394 62.833 63.200 0.045 0.000 0.845 240 S HN 0.647 nan 8.310 nan 0.000 0.465 241 D N 0.431 120.849 120.400 0.030 0.000 2.289 241 D HA 0.130 4.771 4.640 0.001 0.000 0.207 241 D C 0.748 177.059 176.300 0.018 0.000 0.966 241 D CA 0.530 54.543 54.000 0.021 0.000 0.868 241 D CB 0.076 40.887 40.800 0.018 0.000 0.943 241 D HN 0.453 nan 8.370 nan 0.000 0.514 242 N N -0.717 117.997 118.700 0.022 0.000 2.707 242 N HA 0.124 4.865 4.740 0.001 0.000 0.249 242 N C -2.376 173.150 175.510 0.026 0.000 1.299 242 N CA -1.416 51.646 53.050 0.019 0.000 0.769 242 N CB 1.320 39.817 38.487 0.016 0.000 1.236 242 N HN -0.224 nan 8.380 nan 0.000 0.524 243 P HA -0.024 nan 4.420 nan 0.000 0.217 243 P C -0.084 177.231 177.300 0.025 0.000 1.150 243 P CA 1.268 64.384 63.100 0.027 0.000 0.832 243 P CB 0.141 31.852 31.700 0.017 0.000 0.787 244 N N -0.572 118.139 118.700 0.018 0.000 2.362 244 N HA 0.222 4.963 4.740 0.001 0.000 0.211 244 N C 0.083 175.602 175.510 0.015 0.000 1.170 244 N CA -0.419 52.640 53.050 0.015 0.000 0.828 244 N CB -0.070 38.423 38.487 0.010 0.000 1.034 244 N HN 0.115 nan 8.380 nan 0.000 0.475 245 A N 0.371 123.202 122.820 0.019 0.000 2.316 245 A HA 0.308 4.629 4.320 0.001 0.000 0.284 245 A C 1.258 178.852 177.584 0.017 0.000 1.115 245 A CA -0.480 51.566 52.037 0.016 0.000 0.812 245 A CB 0.822 19.832 19.000 0.017 0.000 1.064 245 A HN 0.191 nan 8.150 nan 0.000 0.489 246 R N 0.375 120.881 120.500 0.011 0.000 2.120 246 R HA -0.118 4.223 4.340 0.001 0.000 0.234 246 R C 1.364 177.671 176.300 0.011 0.000 1.123 246 R CA 2.176 58.281 56.100 0.010 0.000 0.975 246 R CB -0.251 30.051 30.300 0.004 0.000 0.866 246 R HN 0.899 nan 8.270 nan 0.000 0.446 247 E N -1.437 118.768 120.200 0.008 0.000 2.268 247 E HA -0.117 4.234 4.350 0.001 0.000 0.195 247 E C 0.902 177.512 176.600 0.017 0.000 0.995 247 E CA 1.103 57.505 56.400 0.004 0.000 0.836 247 E CB 0.032 29.729 29.700 -0.005 0.000 0.763 247 E HN 0.311 nan 8.360 nan 0.000 0.491 248 c N 1.078 119.698 118.600 0.034 0.000 2.614 248 c HA 0.267 4.837 4.570 0.001 0.000 0.299 248 c C 0.412 174.540 174.090 0.063 0.000 1.293 248 c CA -0.664 55.704 56.329 0.065 0.000 1.713 248 c CB -1.350 41.199 42.510 0.066 0.000 1.890 248 c HN 0.156 nan 8.230 nan 0.000 0.602 249 R N 2.886 123.414 120.500 0.046 0.000 2.220 249 R HA 0.497 4.838 4.340 0.001 0.000 0.340 249 R C -0.378 175.950 176.300 0.047 0.000 1.076 249 R CA 0.370 56.493 56.100 0.038 0.000 0.920 249 R CB 0.431 30.745 30.300 0.024 0.000 1.062 249 R HN 0.427 nan 8.270 nan 0.000 0.469 250 L N 0.000 121.252 121.223 0.048 0.000 2.949 250 L HA 0.000 4.341 4.340 0.001 0.000 0.249 250 L CA 0.000 54.868 54.840 0.046 0.000 0.813 250 L CB 0.000 42.092 42.059 0.055 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502