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 1r16_1_B 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 DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.121 176.117 0.007 0.000 1.063 1 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 1 I CB 0.000 38.014 38.000 0.024 0.000 1.214 2 V N 7.276 127.211 119.914 0.034 0.000 2.406 2 V HA 0.677 4.721 4.120 -0.125 0.000 0.272 2 V C -2.262 173.884 176.094 0.086 0.000 1.043 2 V CA -1.622 60.708 62.300 0.049 0.000 0.915 2 V CB 1.132 32.980 31.823 0.042 0.000 0.988 2 V HN 0.713 nan 8.190 nan 0.000 0.466 3 P HA 0.262 nan 4.420 nan 0.000 0.275 3 P C -0.329 177.073 177.300 0.170 0.000 1.228 3 P CA -0.099 63.102 63.100 0.169 0.000 0.786 3 P CB 0.339 32.161 31.700 0.205 0.000 0.927 4 T N 3.248 117.925 114.554 0.204 0.000 2.928 4 T HA 0.080 4.355 4.350 -0.125 0.000 0.305 4 T C 0.668 175.471 174.700 0.172 0.000 1.035 4 T CA -0.001 62.202 62.100 0.172 0.000 1.145 4 T CB -0.001 68.981 68.868 0.190 0.000 0.963 4 T HN 0.247 nan 8.240 nan 0.000 0.545 5 R N 1.971 122.545 120.500 0.124 0.000 2.582 5 R HA 0.150 4.415 4.340 -0.125 0.000 0.271 5 R C 0.528 176.890 176.300 0.104 0.000 1.078 5 R CA -0.415 55.756 56.100 0.117 0.000 1.127 5 R CB 0.296 30.643 30.300 0.079 0.000 1.038 5 R HN 0.745 nan 8.270 nan 0.000 0.500 6 E N 1.175 121.440 120.200 0.108 0.000 2.269 6 E HA -0.251 4.024 4.350 -0.125 0.000 0.223 6 E C 0.719 177.328 176.600 0.015 0.000 1.244 6 E CA 0.077 56.509 56.400 0.053 0.000 0.713 6 E CB -0.783 28.929 29.700 0.019 0.000 1.178 6 E HN 0.452 nan 8.360 nan 0.000 0.370 7 L N 0.784 122.047 121.223 0.066 0.000 2.021 7 L HA -0.256 4.009 4.340 -0.125 0.000 0.215 7 L C 2.323 179.115 176.870 -0.130 0.000 1.074 7 L CA 2.793 57.665 54.840 0.052 0.000 0.760 7 L CB -0.272 41.891 42.059 0.173 0.000 0.889 7 L HN 0.387 nan 8.230 nan 0.000 0.433 8 E N -0.993 118.938 120.200 -0.449 0.000 2.077 8 E HA -0.245 4.029 4.350 -0.125 0.000 0.193 8 E C 1.899 178.171 176.600 -0.546 0.000 0.989 8 E CA 1.284 57.039 56.400 -1.073 0.000 0.800 8 E CB -0.061 28.804 29.700 -1.392 0.000 0.746 8 E HN 0.592 nan 8.360 nan 0.000 0.452 9 N N 0.234 118.751 118.700 -0.304 0.000 2.104 9 N HA -0.149 4.516 4.740 -0.125 0.000 0.190 9 N C 1.917 177.378 175.510 -0.082 0.000 1.024 9 N CA 1.258 54.210 53.050 -0.165 0.000 0.853 9 N CB -0.348 38.079 38.487 -0.100 0.000 1.008 9 N HN 0.082 nan 8.380 nan 0.000 0.424 10 V N 1.027 120.911 119.914 -0.049 0.000 2.307 10 V HA -0.177 3.868 4.120 -0.125 0.000 0.245 10 V C 2.022 178.128 176.094 0.020 0.000 1.045 10 V CA 1.170 63.467 62.300 -0.005 0.000 1.024 10 V CB -0.690 31.140 31.823 0.012 0.000 0.651 10 V HN 0.133 nan 8.190 nan 0.000 0.449 11 F N 0.616 120.474 119.950 -0.152 0.000 2.069 11 F HA -0.213 4.238 4.527 -0.127 0.000 0.298 11 F C 2.078 177.829 175.800 -0.081 0.000 1.113 11 F CA 1.839 59.755 58.000 -0.140 0.000 1.214 11 F CB -0.328 38.600 39.000 -0.121 0.000 0.978 11 F HN 0.010 nan 8.300 nan 0.000 0.474 12 L N -0.286 121.075 121.223 0.229 0.000 2.093 12 L HA -0.118 4.147 4.340 -0.125 0.000 0.208 12 L C 2.782 179.677 176.870 0.041 0.000 1.085 12 L CA 1.231 56.152 54.840 0.136 0.000 0.755 12 L CB -1.574 40.490 42.059 0.010 0.000 0.904 12 L HN 0.371 nan 8.230 nan 0.000 0.435 13 G N -0.212 108.599 108.800 0.017 0.000 2.421 13 G HA2 -0.235 3.649 3.960 -0.125 0.000 0.216 13 G HA3 -0.235 3.649 3.960 -0.125 0.000 0.216 13 G C 1.752 176.687 174.900 0.059 0.000 1.171 13 G CA 0.403 45.519 45.100 0.027 0.000 0.775 13 G HN 0.255 nan 8.290 nan 0.000 0.543 14 R N -0.782 119.751 120.500 0.055 0.000 2.092 14 R HA -0.043 4.222 4.340 -0.125 0.000 0.231 14 R C 2.616 179.012 176.300 0.159 0.000 1.119 14 R CA 1.082 57.281 56.100 0.164 0.000 0.970 14 R CB -0.764 29.596 30.300 0.100 0.000 0.864 14 R HN 0.437 nan 8.270 nan 0.000 0.440 15 c N 1.092 119.686 118.600 -0.010 0.000 2.432 15 c HA -0.108 4.387 4.570 -0.125 0.000 0.277 15 c C 2.585 176.715 174.090 0.067 0.000 1.249 15 c CA 1.035 57.344 56.329 -0.033 0.000 1.725 15 c CB -0.489 41.955 42.510 -0.111 0.000 2.028 15 c HN 0.300 nan 8.230 nan 0.000 0.477 16 K N 1.156 121.596 120.400 0.066 0.000 2.057 16 K HA -0.117 4.128 4.320 -0.125 0.000 0.206 16 K C 1.761 178.404 176.600 0.073 0.000 1.050 16 K CA 2.325 58.652 56.287 0.066 0.000 0.935 16 K CB -0.836 31.694 32.500 0.049 0.000 0.715 16 K HN 0.566 nan 8.250 nan 0.000 0.439 17 D N -0.810 119.644 120.400 0.090 0.000 2.104 17 D HA -0.225 4.340 4.640 -0.125 0.000 0.194 17 D C 1.850 178.175 176.300 0.041 0.000 0.994 17 D CA 1.269 55.316 54.000 0.078 0.000 0.830 17 D CB -0.339 40.544 40.800 0.138 0.000 0.959 17 D HN 0.318 nan 8.370 nan 0.000 0.452 18 Y N 1.462 121.712 120.300 -0.084 0.000 2.114 18 Y HA -0.136 4.338 4.550 -0.126 0.000 0.284 18 Y C 2.335 178.179 175.900 -0.094 0.000 1.143 18 Y CA 2.353 60.330 58.100 -0.206 0.000 1.135 18 Y CB -0.557 37.736 38.460 -0.278 0.000 0.980 18 Y HN 0.051 nan 8.280 nan 0.000 0.499 19 E N -0.162 120.178 120.200 0.232 0.000 2.065 19 E HA -0.250 4.025 4.350 -0.125 0.000 0.201 19 E C 1.875 178.504 176.600 0.049 0.000 1.016 19 E CA 2.156 58.647 56.400 0.152 0.000 0.818 19 E CB -0.237 29.526 29.700 0.103 0.000 0.749 19 E HN 0.472 nan 8.360 nan 0.000 0.453 20 I N 0.338 120.918 120.570 0.017 0.000 2.716 20 I HA -0.088 4.007 4.170 -0.125 0.000 0.259 20 I C 2.404 178.489 176.117 -0.052 0.000 1.172 20 I CA 1.569 62.862 61.300 -0.011 0.000 1.478 20 I CB -0.778 37.221 38.000 -0.002 0.000 1.104 20 I HN 0.311 nan 8.210 nan 0.000 0.439 21 T N -2.492 112.005 114.554 -0.094 0.000 2.986 21 T HA 0.242 4.517 4.350 -0.125 0.000 0.264 21 T C 0.821 175.375 174.700 -0.244 0.000 0.964 21 T CA -0.356 61.662 62.100 -0.136 0.000 0.895 21 T CB 0.596 69.405 68.868 -0.099 0.000 1.163 21 T HN -0.088 nan 8.240 nan 0.000 0.517 22 R N 1.028 121.297 120.500 -0.385 0.000 2.407 22 R HA 0.422 4.687 4.340 -0.125 0.000 0.303 22 R C -0.475 175.501 176.300 -0.541 0.000 0.981 22 R CA -0.920 54.808 56.100 -0.620 0.000 0.905 22 R CB -0.048 29.713 30.300 -0.899 0.000 1.099 22 R HN 0.404 nan 8.270 nan 0.000 0.459 23 Y N 0.164 120.231 120.300 -0.388 0.000 3.721 23 Y HA -0.287 4.190 4.550 -0.122 0.000 0.218 23 Y C 1.384 177.175 175.900 -0.181 0.000 1.188 23 Y CA 0.222 58.169 58.100 -0.255 0.000 1.607 23 Y CB -2.116 36.186 38.460 -0.263 0.000 1.496 23 Y HN 0.556 nan 8.280 nan 0.000 0.626 24 L N -0.268 120.894 121.223 -0.102 0.000 2.127 24 L HA -0.222 4.043 4.340 -0.125 0.000 0.211 24 L C 1.695 178.552 176.870 -0.022 0.000 1.089 24 L CA 1.749 56.554 54.840 -0.057 0.000 0.757 24 L CB -0.208 41.805 42.059 -0.077 0.000 0.899 24 L HN 0.302 nan 8.230 nan 0.000 0.434 25 D N -1.189 119.196 120.400 -0.024 0.000 2.349 25 D HA 0.064 4.628 4.640 -0.125 0.000 0.214 25 D C 1.613 177.919 176.300 0.009 0.000 1.063 25 D CA 0.460 54.453 54.000 -0.012 0.000 0.847 25 D CB 1.057 41.841 40.800 -0.026 0.000 0.933 25 D HN 0.332 nan 8.370 nan 0.000 0.513 26 I N -1.000 119.595 120.570 0.041 0.000 3.971 26 I HA 0.167 4.262 4.170 -0.125 0.000 0.303 26 I C -0.402 175.754 176.117 0.064 0.000 1.233 26 I CA 0.323 61.656 61.300 0.056 0.000 1.346 26 I CB 0.885 38.936 38.000 0.086 0.000 1.273 26 I HN -0.277 nan 8.210 nan 0.000 0.448 27 L N 3.149 124.426 121.223 0.089 0.000 2.362 27 L HA 0.565 4.830 4.340 -0.125 0.000 0.271 27 L C -2.381 174.540 176.870 0.085 0.000 1.002 27 L CA -1.908 52.984 54.840 0.086 0.000 0.818 27 L CB 1.692 43.814 42.059 0.105 0.000 1.298 27 L HN -0.043 nan 8.230 nan 0.000 0.420 28 P HA 0.242 nan 4.420 nan 0.000 0.276 28 P C -1.121 176.234 177.300 0.091 0.000 1.244 28 P CA -0.658 62.481 63.100 0.065 0.000 0.801 28 P CB 0.801 32.529 31.700 0.047 0.000 1.006 29 R N 0.431 120.978 120.500 0.078 0.000 2.577 29 R HA 0.445 4.709 4.340 -0.125 0.000 0.269 29 R C 0.072 176.411 176.300 0.064 0.000 1.084 29 R CA -0.915 55.241 56.100 0.093 0.000 1.163 29 R CB -0.091 30.252 30.300 0.072 0.000 1.100 29 R HN 0.282 nan 8.270 nan 0.000 0.547 30 V N 2.128 122.073 119.914 0.053 0.000 2.973 30 V HA 0.198 4.243 4.120 -0.125 0.000 0.314 30 V C 1.780 177.891 176.094 0.028 0.000 1.066 30 V CA -0.470 61.845 62.300 0.024 0.000 1.021 30 V CB 1.595 33.413 31.823 -0.009 0.000 1.076 30 V HN 0.781 nan 8.190 nan 0.000 0.462 31 R N 0.801 121.314 120.500 0.023 0.000 2.240 31 R HA 0.149 4.414 4.340 -0.125 0.000 0.203 31 R C 0.741 177.061 176.300 0.033 0.000 1.011 31 R CA 0.177 56.294 56.100 0.028 0.000 1.007 31 R CB -0.165 30.151 30.300 0.026 0.000 0.911 31 R HN 0.506 nan 8.270 nan 0.000 0.468 32 S N 1.948 117.668 115.700 0.033 0.000 2.576 32 S HA 0.045 4.440 4.470 -0.125 0.000 0.276 32 S C -0.397 174.243 174.600 0.066 0.000 1.339 32 S CA -0.580 57.650 58.200 0.050 0.000 1.039 32 S CB 0.935 64.168 63.200 0.054 0.000 0.902 32 S HN 0.395 nan 8.310 nan 0.000 0.516 33 D N 0.049 120.496 120.400 0.078 0.000 2.383 33 D HA 0.216 4.781 4.640 -0.125 0.000 0.248 33 D C 0.812 177.190 176.300 0.131 0.000 1.170 33 D CA -0.695 53.358 54.000 0.088 0.000 0.977 33 D CB 0.177 41.023 40.800 0.077 0.000 1.120 33 D HN 0.347 nan 8.370 nan 0.000 0.481 34 c N -0.202 118.482 118.600 0.140 0.000 2.425 34 c HA -0.148 4.346 4.570 -0.125 0.000 0.277 34 c C 2.772 177.036 174.090 0.290 0.000 1.280 34 c CA 1.303 57.761 56.329 0.216 0.000 1.744 34 c CB -1.511 41.099 42.510 0.166 0.000 1.989 34 c HN 0.828 nan 8.230 nan 0.000 0.491 35 S N 1.587 117.407 115.700 0.200 0.000 2.402 35 S HA -0.020 4.375 4.470 -0.125 0.000 0.229 35 S C 1.931 176.667 174.600 0.228 0.000 1.021 35 S CA 1.232 59.556 58.200 0.207 0.000 0.974 35 S CB -0.455 62.819 63.200 0.123 0.000 0.800 35 S HN 0.615 nan 8.310 nan 0.000 0.484 36 A N 2.043 124.974 122.820 0.184 0.000 1.897 36 A HA 0.240 4.485 4.320 -0.125 0.000 0.215 36 A C 2.282 179.990 177.584 0.208 0.000 1.181 36 A CA 1.123 53.254 52.037 0.158 0.000 0.620 36 A CB -0.797 18.274 19.000 0.117 0.000 0.821 36 A HN 0.513 nan 8.150 nan 0.000 0.443 37 L N -1.501 119.895 121.223 0.288 0.000 2.083 37 L HA -0.201 4.064 4.340 -0.125 0.000 0.209 37 L C 2.613 179.760 176.870 0.462 0.000 1.083 37 L CA 1.424 56.529 54.840 0.442 0.000 0.752 37 L CB -0.513 41.852 42.059 0.510 0.000 0.899 37 L HN 0.797 nan 8.230 nan 0.000 0.433 38 W N 1.922 123.321 121.300 0.165 0.000 2.355 38 W HA -0.273 4.313 4.660 -0.124 0.000 0.309 38 W C 2.459 178.922 176.519 -0.094 0.000 1.206 38 W CA 1.892 59.056 57.345 -0.300 0.000 1.284 38 W CB -0.108 29.157 29.460 -0.324 0.000 1.145 38 W HN 0.152 nan 8.180 nan 0.000 0.502 39 K N 0.419 120.782 120.400 -0.063 0.000 2.074 39 K HA -0.239 4.005 4.320 -0.125 0.000 0.209 39 K C 1.587 178.104 176.600 -0.138 0.000 1.048 39 K CA 2.264 58.481 56.287 -0.118 0.000 0.926 39 K CB -0.418 32.106 32.500 0.041 0.000 0.713 39 K HN -0.039 nan 8.250 nan 0.000 0.444 40 D N -0.099 120.303 120.400 0.003 0.000 2.117 40 D HA -0.152 4.413 4.640 -0.125 0.000 0.198 40 D C 1.658 177.967 176.300 0.015 0.000 0.982 40 D CA 0.862 54.904 54.000 0.070 0.000 0.828 40 D CB -0.297 40.642 40.800 0.232 0.000 0.967 40 D HN 0.202 nan 8.370 nan 0.000 0.464 41 F N 0.825 120.644 119.950 -0.219 0.000 2.075 41 F HA -0.206 4.244 4.527 -0.128 0.000 0.297 41 F C 2.117 177.633 175.800 -0.472 0.000 1.113 41 F CA 1.067 58.781 58.000 -0.476 0.000 1.218 41 F CB -0.545 37.900 39.000 -0.925 0.000 0.984 41 F HN -0.138 nan 8.300 nan 0.000 0.472 42 F N 2.189 121.471 119.950 -1.114 0.000 2.102 42 F HA -0.181 4.271 4.527 -0.126 0.000 0.298 42 F C 2.586 177.726 175.800 -1.099 0.000 1.105 42 F CA 2.288 59.439 58.000 -1.415 0.000 1.239 42 F CB -0.829 37.307 39.000 -1.440 0.000 0.991 42 F HN 0.133 nan 8.300 nan 0.000 0.474 43 K N 0.297 120.326 120.400 -0.618 0.000 2.280 43 K HA -0.043 4.202 4.320 -0.125 0.000 0.202 43 K C 2.017 178.301 176.600 -0.526 0.000 1.047 43 K CA 1.179 57.160 56.287 -0.510 0.000 0.942 43 K CB -0.669 31.681 32.500 -0.251 0.000 0.739 43 K HN 0.213 nan 8.250 nan 0.000 0.457 44 A N 1.485 123.965 122.820 -0.567 0.000 1.940 44 A HA -0.104 4.141 4.320 -0.125 0.000 0.219 44 A C 1.822 179.093 177.584 -0.522 0.000 1.176 44 A CA 1.505 53.190 52.037 -0.587 0.000 0.631 44 A CB -0.639 17.762 19.000 -0.999 0.000 0.814 44 A HN 0.687 nan 8.150 nan 0.000 0.446 45 F N -0.821 118.758 119.950 -0.617 0.000 2.746 45 F HA 0.336 4.787 4.527 -0.126 0.000 0.313 45 F C 0.795 176.372 175.800 -0.371 0.000 1.095 45 F CA -0.196 57.564 58.000 -0.399 0.000 1.224 45 F CB -0.605 38.272 39.000 -0.205 0.000 1.060 45 F HN 0.067 nan 8.300 nan 0.000 0.584 46 S N 0.339 115.316 115.700 -1.204 0.000 2.576 46 S HA 0.291 4.686 4.470 -0.125 0.000 0.276 46 S C -0.027 174.339 174.600 -0.390 0.000 1.339 46 S CA -0.224 57.315 58.200 -1.101 0.000 1.039 46 S CB -0.045 61.981 63.200 -1.958 0.000 0.902 46 S HN 0.371 nan 8.310 nan 0.000 0.516 47 F N -0.883 118.901 119.950 -0.276 0.000 3.074 47 F HA -0.166 4.285 4.527 -0.126 0.000 0.289 47 F C 0.389 176.127 175.800 -0.104 0.000 0.863 47 F CA 1.105 59.020 58.000 -0.142 0.000 1.121 47 F CB -1.965 36.945 39.000 -0.151 0.000 1.169 47 F HN 0.681 nan 8.300 nan 0.000 0.570 48 K N -0.705 119.706 120.400 0.018 0.000 2.482 48 K HA 0.447 4.691 4.320 -0.125 0.000 0.257 48 K C -0.232 176.386 176.600 0.031 0.000 0.969 48 K CA -1.249 55.051 56.287 0.023 0.000 0.842 48 K CB 1.591 34.090 32.500 -0.001 0.000 1.359 48 K HN -0.022 nan 8.250 nan 0.000 0.441 49 N N 2.539 121.258 118.700 0.032 0.000 2.441 49 N HA -0.027 4.638 4.740 -0.125 0.000 0.251 49 N C -1.592 173.948 175.510 0.050 0.000 1.242 49 N CA -0.973 52.096 53.050 0.033 0.000 0.898 49 N CB 0.482 38.984 38.487 0.025 0.000 1.100 49 N HN 0.355 nan 8.380 nan 0.000 0.443 50 P HA -0.147 nan 4.420 nan 0.000 0.222 50 P C -0.022 177.333 177.300 0.092 0.000 1.142 50 P CA 1.237 64.377 63.100 0.067 0.000 0.788 50 P CB 0.100 31.804 31.700 0.007 0.000 0.767 51 c N -0.892 117.749 118.600 0.070 0.000 2.974 51 c HA 0.219 4.714 4.570 -0.125 0.000 0.282 51 c C 1.014 175.151 174.090 0.079 0.000 1.292 51 c CA -0.339 56.043 56.329 0.088 0.000 1.710 51 c CB -1.534 41.013 42.510 0.062 0.000 2.036 51 c HN 0.166 nan 8.230 nan 0.000 0.629 52 D N 1.953 122.394 120.400 0.067 0.000 2.631 52 D HA 0.421 4.986 4.640 -0.125 0.000 0.227 52 D C -0.239 176.092 176.300 0.051 0.000 1.146 52 D CA 0.506 54.536 54.000 0.049 0.000 1.009 52 D CB -0.379 40.440 40.800 0.032 0.000 1.057 52 D HN 0.377 nan 8.370 nan 0.000 0.509 53 L N 1.455 122.721 121.223 0.071 0.000 2.415 53 L HA 0.561 4.826 4.340 -0.125 0.000 0.256 53 L C -0.715 176.206 176.870 0.086 0.000 1.010 53 L CA -1.057 53.830 54.840 0.079 0.000 0.826 53 L CB 2.279 44.420 42.059 0.137 0.000 1.405 53 L HN 0.150 nan 8.230 nan 0.000 0.410 54 D N -0.101 120.353 120.400 0.090 0.000 2.759 54 D HA 0.187 4.752 4.640 -0.125 0.000 0.321 54 D C 0.144 176.508 176.300 0.107 0.000 1.267 54 D CA -0.765 53.288 54.000 0.087 0.000 0.933 54 D CB 0.872 41.707 40.800 0.058 0.000 1.431 54 D HN 0.253 nan 8.370 nan 0.000 0.504 55 L N 0.373 121.648 121.223 0.086 0.000 2.261 55 L HA 0.193 4.458 4.340 -0.125 0.000 0.216 55 L C 1.835 178.759 176.870 0.090 0.000 1.114 55 L CA 2.428 57.312 54.840 0.074 0.000 0.777 55 L CB -0.981 41.118 42.059 0.068 0.000 0.910 55 L HN 0.739 nan 8.230 nan 0.000 0.440 56 G N -2.764 106.085 108.800 0.082 0.000 3.042 56 G HA2 -0.032 3.853 3.960 -0.125 0.000 0.212 56 G HA3 -0.032 3.853 3.960 -0.125 0.000 0.212 56 G C 1.428 176.383 174.900 0.092 0.000 1.166 56 G CA 0.541 45.689 45.100 0.081 0.000 0.767 56 G HN 0.421 nan 8.290 nan 0.000 0.546 57 S N 0.319 116.074 115.700 0.092 0.000 2.359 57 S HA -0.131 4.263 4.470 -0.125 0.000 0.224 57 S C 1.421 175.990 174.600 -0.052 0.000 1.035 57 S CA 0.906 59.091 58.200 -0.024 0.000 1.018 57 S CB -0.369 62.766 63.200 -0.108 0.000 0.876 57 S HN 0.523 nan 8.310 nan 0.000 0.448 58 Y N 1.799 122.226 120.300 0.211 0.000 2.537 58 Y HA 0.276 4.751 4.550 -0.126 0.000 0.303 58 Y C 1.790 177.890 175.900 0.334 0.000 1.176 58 Y CA -0.435 57.848 58.100 0.305 0.000 1.273 58 Y CB -0.176 38.586 38.460 0.503 0.000 1.110 58 Y HN 0.142 nan 8.280 nan 0.000 0.518 59 K N 0.795 121.383 120.400 0.313 0.000 2.044 59 K HA -0.247 3.998 4.320 -0.125 0.000 0.210 59 K C 0.916 177.636 176.600 0.199 0.000 1.049 59 K CA 2.362 58.789 56.287 0.234 0.000 0.927 59 K CB -0.058 32.516 32.500 0.123 0.000 0.713 59 K HN 0.299 nan 8.250 nan 0.000 0.443 60 D N -0.002 120.490 120.400 0.153 0.000 2.144 60 D HA -0.155 4.410 4.640 -0.125 0.000 0.199 60 D C 1.719 178.091 176.300 0.120 0.000 0.984 60 D CA 0.836 54.903 54.000 0.112 0.000 0.834 60 D CB -0.356 40.492 40.800 0.079 0.000 0.955 60 D HN 0.240 nan 8.370 nan 0.000 0.465 61 F N 0.998 120.980 119.950 0.052 0.000 2.075 61 F HA -0.191 4.261 4.527 -0.126 0.000 0.297 61 F C 1.986 177.725 175.800 -0.102 0.000 1.113 61 F CA 1.231 59.219 58.000 -0.021 0.000 1.218 61 F CB -0.559 38.439 39.000 -0.003 0.000 0.984 61 F HN -0.195 nan 8.300 nan 0.000 0.472 62 F N 0.380 120.267 119.950 -0.105 0.000 2.234 62 F HA -0.127 4.333 4.527 -0.111 0.000 0.299 62 F C 2.595 178.286 175.800 -0.182 0.000 1.087 62 F CA 1.687 59.538 58.000 -0.249 0.000 1.340 62 F CB -1.410 37.534 39.000 -0.093 0.000 1.031 62 F HN -0.071 nan 8.300 nan 0.000 0.500 63 T N -1.471 113.111 114.554 0.047 0.000 2.737 63 T HA -0.198 4.077 4.350 -0.125 0.000 0.265 63 T C 2.358 177.040 174.700 -0.029 0.000 1.038 63 T CA 1.711 63.826 62.100 0.025 0.000 1.144 63 T CB -0.462 68.428 68.868 0.038 0.000 0.866 63 T HN 0.228 nan 8.240 nan 0.000 0.434 64 S N 0.660 116.316 115.700 -0.072 0.000 2.382 64 S HA 0.018 4.413 4.470 -0.125 0.000 0.228 64 S C 2.115 176.628 174.600 -0.144 0.000 1.027 64 S CA 1.168 59.320 58.200 -0.080 0.000 0.991 64 S CB -0.329 62.842 63.200 -0.050 0.000 0.823 64 S HN 0.498 nan 8.310 nan 0.000 0.469 65 A N 0.038 122.673 122.820 -0.308 0.000 2.208 65 A HA 0.286 4.531 4.320 -0.125 0.000 0.209 65 A C 1.028 178.521 177.584 -0.152 0.000 1.161 65 A CA 0.077 51.915 52.037 -0.331 0.000 0.782 65 A CB -0.239 18.314 19.000 -0.745 0.000 0.816 65 A HN 0.526 nan 8.150 nan 0.000 0.477 66 Q N 1.051 120.812 119.800 -0.065 0.000 2.313 66 Q HA 0.358 4.623 4.340 -0.125 0.000 0.266 66 Q C -0.460 175.555 176.000 0.025 0.000 0.989 66 Q CA 0.654 56.469 55.803 0.019 0.000 0.890 66 Q CB 0.327 29.102 28.738 0.063 0.000 1.200 66 Q HN 0.604 nan 8.270 nan 0.000 0.396 67 Q N 1.937 121.765 119.800 0.048 0.000 2.297 67 Q HA 0.381 4.646 4.340 -0.125 0.000 0.268 67 Q C -0.856 175.175 176.000 0.053 0.000 1.045 67 Q CA -0.838 54.994 55.803 0.049 0.000 0.861 67 Q CB 1.813 30.587 28.738 0.060 0.000 1.344 67 Q HN 0.566 nan 8.270 nan 0.000 0.452 68 Q N 1.383 121.207 119.800 0.040 0.000 2.304 68 Q HA 0.274 4.539 4.340 -0.125 0.000 0.260 68 Q C -0.778 175.235 176.000 0.022 0.000 0.965 68 Q CA 0.064 55.882 55.803 0.025 0.000 0.898 68 Q CB 0.665 29.413 28.738 0.017 0.000 1.196 68 Q HN 0.386 nan 8.270 nan 0.000 0.402 69 L N 4.158 125.382 121.223 0.001 0.000 2.344 69 L HA 0.496 4.761 4.340 -0.125 0.000 0.272 69 L C -1.909 174.949 176.870 -0.019 0.000 1.035 69 L CA -2.345 52.491 54.840 -0.006 0.000 0.807 69 L CB 0.708 42.737 42.059 -0.049 0.000 1.237 69 L HN 0.439 nan 8.230 nan 0.000 0.442 70 P HA 0.035 nan 4.420 nan 0.000 0.267 70 P C -0.797 176.486 177.300 -0.029 0.000 1.205 70 P CA -0.286 62.804 63.100 -0.016 0.000 0.765 70 P CB 0.849 32.543 31.700 -0.010 0.000 0.828 71 K N 3.481 123.864 120.400 -0.028 0.000 2.448 71 K HA -0.050 4.195 4.320 -0.125 0.000 0.278 71 K C 0.714 177.299 176.600 -0.025 0.000 1.009 71 K CA 0.043 56.311 56.287 -0.031 0.000 0.995 71 K CB -0.083 32.401 32.500 -0.025 0.000 0.917 71 K HN 0.408 nan 8.250 nan 0.000 0.481 72 N N 2.076 120.764 118.700 -0.019 0.000 2.863 72 N HA -0.181 4.483 4.740 -0.125 0.000 0.245 72 N C -0.467 175.066 175.510 0.037 0.000 1.001 72 N CA 1.238 54.291 53.050 0.005 0.000 0.901 72 N CB -0.530 37.954 38.487 -0.004 0.000 1.124 72 N HN 0.665 nan 8.380 nan 0.000 0.582 73 K N 0.044 120.458 120.400 0.024 0.000 2.374 73 K HA 0.235 4.480 4.320 -0.125 0.000 0.202 73 K C 0.248 176.933 176.600 0.141 0.000 1.040 73 K CA 0.011 56.343 56.287 0.076 0.000 1.085 73 K CB 1.364 33.855 32.500 -0.015 0.000 0.873 73 K HN -0.050 nan 8.250 nan 0.000 0.539 74 V N 3.024 122.941 119.914 0.006 0.000 2.555 74 V HA 0.182 4.227 4.120 -0.125 0.000 0.286 74 V C 0.153 176.135 176.094 -0.186 0.000 1.044 74 V CA -0.025 62.184 62.300 -0.150 0.000 1.026 74 V CB 0.976 32.561 31.823 -0.397 0.000 0.981 74 V HN 0.223 nan 8.190 nan 0.000 0.480 75 M N 5.582 125.061 119.600 -0.201 0.000 2.465 75 M HA 0.657 5.062 4.480 -0.125 0.000 0.316 75 M C -1.884 174.303 176.300 -0.187 0.000 1.121 75 M CA -0.306 54.877 55.300 -0.196 0.000 0.934 75 M CB 1.774 34.260 32.600 -0.190 0.000 1.692 75 M HN 0.476 nan 8.290 nan 0.000 0.444 76 F N 3.256 123.362 119.950 0.261 0.000 2.556 76 F HA 0.797 5.293 4.527 -0.052 0.000 0.327 76 F C -0.726 175.323 175.800 0.415 0.000 1.059 76 F CA -0.271 57.935 58.000 0.343 0.000 0.953 76 F CB 1.616 40.812 39.000 0.326 0.000 1.227 76 F HN 0.639 nan 8.300 nan 0.000 0.478 77 W N -0.436 121.143 121.300 0.465 0.000 3.167 77 W HA 0.758 5.352 4.660 -0.109 0.000 0.324 77 W C -2.103 174.591 176.519 0.293 0.000 1.230 77 W CA -1.252 56.244 57.345 0.251 0.000 1.184 77 W CB 1.356 30.850 29.460 0.058 0.000 1.414 77 W HN 0.370 nan 8.180 nan 0.000 0.551 78 S N 0.697 116.599 115.700 0.337 0.000 2.677 78 S HA 0.538 4.933 4.470 -0.125 0.000 0.283 78 S C 0.498 175.275 174.600 0.295 0.000 1.159 78 S CA 0.124 58.456 58.200 0.220 0.000 1.001 78 S CB 1.260 64.571 63.200 0.185 0.000 1.032 78 S HN 1.560 nan 8.310 nan 0.000 0.487 79 G N 1.492 110.522 108.800 0.384 0.000 2.168 79 G HA2 -0.259 3.626 3.960 -0.125 0.000 0.263 79 G HA3 -0.259 3.626 3.960 -0.125 0.000 0.263 79 G C 0.367 175.419 174.900 0.254 0.000 0.977 79 G CA 0.560 45.831 45.100 0.286 0.000 0.659 79 G HN 1.680 nan 8.290 nan 0.000 0.533 80 V N -3.541 116.566 119.914 0.321 0.000 2.711 80 V HA 0.586 4.630 4.120 -0.125 0.000 0.335 80 V C 1.209 177.237 176.094 -0.110 0.000 1.235 80 V CA -0.105 62.255 62.300 0.099 0.000 1.250 80 V CB -0.419 31.430 31.823 0.043 0.000 1.469 80 V HN 0.346 nan 8.190 nan 0.000 0.646 81 Y N 2.264 122.338 120.300 -0.377 0.000 2.040 81 Y HA -0.290 4.184 4.550 -0.126 0.000 0.275 81 Y C 1.959 177.635 175.900 -0.373 0.000 1.171 81 Y CA 2.866 60.481 58.100 -0.809 0.000 1.123 81 Y CB -0.126 37.950 38.460 -0.640 0.000 0.963 81 Y HN 0.500 nan 8.280 nan 0.000 0.493 82 D N -0.511 119.921 120.400 0.053 0.000 2.117 82 D HA -0.151 4.414 4.640 -0.125 0.000 0.197 82 D C 1.995 178.273 176.300 -0.036 0.000 0.987 82 D CA 1.805 55.830 54.000 0.043 0.000 0.829 82 D CB -0.191 40.644 40.800 0.058 0.000 0.961 82 D HN 0.452 nan 8.370 nan 0.000 0.460 83 E N 0.351 120.516 120.200 -0.057 0.000 2.072 83 E HA -0.053 4.222 4.350 -0.125 0.000 0.191 83 E C 1.998 178.559 176.600 -0.065 0.000 0.985 83 E CA 1.187 57.557 56.400 -0.050 0.000 0.801 83 E CB -0.315 29.350 29.700 -0.058 0.000 0.750 83 E HN 0.260 nan 8.360 nan 0.000 0.452 84 A N 0.373 123.090 122.820 -0.171 0.000 1.898 84 A HA -0.187 4.058 4.320 -0.125 0.000 0.216 84 A C 1.713 179.114 177.584 -0.305 0.000 1.181 84 A CA 1.707 53.612 52.037 -0.221 0.000 0.620 84 A CB -0.759 18.022 19.000 -0.365 0.000 0.819 84 A HN 0.277 nan 8.150 nan 0.000 0.442 85 H N -0.020 118.816 119.070 -0.389 0.000 2.389 85 H HA -0.055 4.426 4.556 -0.125 0.000 0.299 85 H C 1.510 176.782 175.328 -0.093 0.000 1.081 85 H CA 1.533 57.407 56.048 -0.289 0.000 1.345 85 H CB -0.014 29.466 29.762 -0.470 0.000 1.393 85 H HN 0.413 nan 8.280 nan 0.000 0.520 86 D N -0.485 119.940 120.400 0.041 0.000 2.144 86 D HA -0.166 4.399 4.640 -0.125 0.000 0.200 86 D C 1.802 178.178 176.300 0.128 0.000 0.978 86 D CA 0.858 54.903 54.000 0.075 0.000 0.833 86 D CB -0.350 40.489 40.800 0.066 0.000 0.961 86 D HN 0.374 nan 8.370 nan 0.000 0.470 87 Y N 1.477 121.764 120.300 -0.022 0.000 2.314 87 Y HA 0.017 4.490 4.550 -0.128 0.000 0.293 87 Y C 2.126 178.070 175.900 0.074 0.000 1.129 87 Y CA 1.023 59.135 58.100 0.020 0.000 1.201 87 Y CB -0.365 38.095 38.460 0.000 0.000 0.999 87 Y HN -0.074 nan 8.280 nan 0.000 0.541 88 A N 0.068 122.883 122.820 -0.009 0.000 2.014 88 A HA -0.125 4.120 4.320 -0.125 0.000 0.218 88 A C 1.110 178.676 177.584 -0.030 0.000 1.163 88 A CA 0.933 52.952 52.037 -0.030 0.000 0.652 88 A CB -0.876 18.104 19.000 -0.033 0.000 0.808 88 A HN 0.673 nan 8.150 nan 0.000 0.449 89 N N -0.681 118.021 118.700 0.004 0.000 2.681 89 N HA -0.160 4.505 4.740 -0.125 0.000 0.259 89 N C -0.455 175.084 175.510 0.048 0.000 1.066 89 N CA 0.321 53.385 53.050 0.022 0.000 0.717 89 N CB -1.386 37.094 38.487 -0.011 0.000 0.885 89 N HN 0.406 nan 8.380 nan 0.000 0.547 90 T N -0.355 114.262 114.554 0.105 0.000 3.639 90 T HA -0.166 4.109 4.350 -0.125 0.000 0.386 90 T C 1.281 176.132 174.700 0.252 0.000 0.764 90 T CA 1.737 63.959 62.100 0.203 0.000 1.954 90 T CB -1.791 67.159 68.868 0.138 0.000 1.755 90 T HN 1.254 nan 8.240 nan 0.000 0.715 91 G N -0.114 108.800 108.800 0.191 0.000 2.176 91 G HA2 -0.357 3.527 3.960 -0.125 0.000 0.253 91 G HA3 -0.357 3.527 3.960 -0.125 0.000 0.253 91 G C 0.887 175.819 174.900 0.053 0.000 0.979 91 G CA 0.822 46.022 45.100 0.166 0.000 0.641 91 G HN 0.659 nan 8.290 nan 0.000 0.530 92 R N 0.116 120.618 120.500 0.003 0.000 2.056 92 R HA 0.134 4.399 4.340 -0.125 0.000 0.227 92 R C 2.500 178.715 176.300 -0.142 0.000 1.149 92 R CA 1.919 57.983 56.100 -0.059 0.000 0.937 92 R CB -0.246 30.020 30.300 -0.057 0.000 0.835 92 R HN 0.364 nan 8.270 nan 0.000 0.430 93 K N -1.699 118.573 120.400 -0.214 0.000 2.168 93 K HA 0.140 4.385 4.320 -0.125 0.000 0.201 93 K C -0.229 175.959 176.600 -0.686 0.000 1.049 93 K CA 0.921 56.934 56.287 -0.457 0.000 0.974 93 K CB 0.352 32.537 32.500 -0.526 0.000 0.792 93 K HN 0.034 nan 8.250 nan 0.000 0.463 94 Y N -0.888 119.318 120.300 -0.155 0.000 2.615 94 Y HA 0.409 4.885 4.550 -0.123 0.000 0.341 94 Y C -0.427 175.437 175.900 -0.060 0.000 1.089 94 Y CA -1.488 56.544 58.100 -0.113 0.000 1.049 94 Y CB 1.332 39.706 38.460 -0.143 0.000 1.296 94 Y HN -0.275 nan 8.280 nan 0.000 0.470 95 I N 1.811 122.470 120.570 0.149 0.000 2.437 95 I HA 0.392 4.487 4.170 -0.125 0.000 0.298 95 I C 0.268 176.456 176.117 0.118 0.000 0.984 95 I CA -0.354 61.011 61.300 0.108 0.000 1.214 95 I CB 1.570 39.629 38.000 0.098 0.000 1.365 95 I HN 0.794 nan 8.210 nan 0.000 0.469 96 T N 2.454 117.055 114.554 0.079 0.000 2.927 96 T HA 0.366 4.641 4.350 -0.125 0.000 0.286 96 T C 0.838 175.534 174.700 -0.007 0.000 1.040 96 T CA -0.722 61.416 62.100 0.062 0.000 1.010 96 T CB 1.584 70.407 68.868 -0.075 0.000 1.177 96 T HN 0.352 nan 8.240 nan 0.000 0.546 97 L N 0.496 121.596 121.223 -0.206 0.000 2.127 97 L HA 0.051 4.315 4.340 -0.125 0.000 0.211 97 L C 2.035 178.924 176.870 0.032 0.000 1.089 97 L CA 1.906 56.484 54.840 -0.437 0.000 0.757 97 L CB -1.054 40.769 42.059 -0.393 0.000 0.899 97 L HN 0.747 nan 8.230 nan 0.000 0.434 98 E N -0.316 120.020 120.200 0.226 0.000 2.478 98 E HA -0.098 4.177 4.350 -0.125 0.000 0.198 98 E C 1.433 178.204 176.600 0.286 0.000 1.046 98 E CA 0.742 57.326 56.400 0.307 0.000 0.870 98 E CB -0.225 29.680 29.700 0.342 0.000 0.818 98 E HN 0.571 nan 8.360 nan 0.000 0.527 99 D N -0.032 120.451 120.400 0.138 0.000 2.346 99 D HA -0.027 4.538 4.640 -0.125 0.000 0.206 99 D C 0.688 176.836 176.300 -0.254 0.000 1.001 99 D CA 0.528 54.448 54.000 -0.134 0.000 0.871 99 D CB 0.105 40.736 40.800 -0.283 0.000 0.943 99 D HN 0.230 nan 8.370 nan 0.000 0.518 100 T N -0.951 113.587 114.554 -0.028 0.000 2.849 100 T HA 0.130 4.405 4.350 -0.125 0.000 0.284 100 T C 1.423 176.062 174.700 -0.103 0.000 1.004 100 T CA -0.750 61.345 62.100 -0.009 0.000 1.021 100 T CB 1.753 70.651 68.868 0.050 0.000 1.013 100 T HN -0.179 nan 8.240 nan 0.000 0.527 101 L N 2.246 123.235 121.223 -0.389 0.000 1.971 101 L HA 0.049 4.314 4.340 -0.125 0.000 0.215 101 L C -0.573 176.146 176.870 -0.253 0.000 1.072 101 L CA 2.083 56.459 54.840 -0.773 0.000 0.758 101 L CB -1.505 40.156 42.059 -0.662 0.000 0.889 101 L HN 0.629 nan 8.230 nan 0.000 0.433 102 P HA -0.097 nan 4.420 nan 0.000 0.217 102 P C 1.650 179.134 177.300 0.307 0.000 1.150 102 P CA 1.967 65.173 63.100 0.176 0.000 0.832 102 P CB -0.372 31.446 31.700 0.197 0.000 0.787 103 G N -0.781 108.211 108.800 0.320 0.000 2.404 103 G HA2 -0.293 3.592 3.960 -0.125 0.000 0.215 103 G HA3 -0.293 3.592 3.960 -0.125 0.000 0.215 103 G C 1.659 176.824 174.900 0.442 0.000 1.174 103 G CA 0.532 45.941 45.100 0.515 0.000 0.780 103 G HN 0.197 nan 8.290 nan 0.000 0.537 104 Y N 0.975 121.385 120.300 0.183 0.000 2.128 104 Y HA -0.159 4.314 4.550 -0.127 0.000 0.284 104 Y C 2.955 178.925 175.900 0.116 0.000 1.154 104 Y CA 2.083 60.298 58.100 0.191 0.000 1.149 104 Y CB -0.130 38.489 38.460 0.265 0.000 0.976 104 Y HN 0.138 nan 8.280 nan 0.000 0.505 105 M N -0.984 118.720 119.600 0.174 0.000 2.086 105 M HA -0.222 4.183 4.480 -0.125 0.000 0.261 105 M C 1.277 177.510 176.300 -0.112 0.000 1.067 105 M CA 1.332 56.587 55.300 -0.076 0.000 1.116 105 M CB -0.215 32.176 32.600 -0.348 0.000 1.348 105 M HN 0.240 nan 8.290 nan 0.000 0.407 106 L N -0.707 120.534 121.223 0.031 0.000 2.640 106 L HA 0.154 4.419 4.340 -0.125 0.000 0.230 106 L C 0.642 177.757 176.870 0.408 0.000 1.123 106 L CA 0.253 55.135 54.840 0.070 0.000 0.900 106 L CB -1.577 40.347 42.059 -0.224 0.000 1.146 106 L HN 0.363 nan 8.230 nan 0.000 0.484 107 N N 0.884 119.821 118.700 0.395 0.000 2.359 107 N HA -0.112 4.553 4.740 -0.125 0.000 0.261 107 N C 0.452 176.046 175.510 0.141 0.000 1.267 107 N CA 0.713 53.933 53.050 0.284 0.000 0.864 107 N CB 0.431 39.004 38.487 0.144 0.000 1.063 107 N HN 0.144 nan 8.380 nan 0.000 0.474 108 S N 0.597 116.360 115.700 0.105 0.000 3.127 108 S HA -0.179 4.215 4.470 -0.125 0.000 0.281 108 S C 0.146 174.824 174.600 0.130 0.000 1.293 108 S CA 0.505 58.733 58.200 0.047 0.000 1.156 108 S CB -1.485 61.702 63.200 -0.021 0.000 1.389 108 S HN 0.539 nan 8.310 nan 0.000 0.672 109 L N 0.917 122.294 121.223 0.257 0.000 2.416 109 L HA 0.690 4.955 4.340 -0.125 0.000 0.262 109 L C 0.350 177.457 176.870 0.395 0.000 1.093 109 L CA -0.802 54.221 54.840 0.305 0.000 0.801 109 L CB 0.968 43.202 42.059 0.293 0.000 1.191 109 L HN 0.045 nan 8.230 nan 0.000 0.459 110 V N 0.602 120.739 119.914 0.372 0.000 2.577 110 V HA 0.512 4.556 4.120 -0.125 0.000 0.303 110 V C -1.154 175.179 176.094 0.397 0.000 1.042 110 V CA -0.414 62.040 62.300 0.257 0.000 0.872 110 V CB 1.588 33.517 31.823 0.178 0.000 0.998 110 V HN 0.877 nan 8.190 nan 0.000 0.423 111 W N 4.509 125.857 121.300 0.079 0.000 3.146 111 W HA 0.797 5.380 4.660 -0.129 0.000 0.319 111 W C -1.160 175.351 176.519 -0.014 0.000 1.258 111 W CA -1.055 56.307 57.345 0.028 0.000 1.189 111 W CB 0.957 30.356 29.460 -0.103 0.000 1.412 111 W HN 0.856 nan 8.180 nan 0.000 0.567 112 c N 0.939 119.653 118.600 0.189 0.000 3.307 112 c HA 0.962 5.456 4.570 -0.125 0.000 0.333 112 c C 0.466 174.788 174.090 0.386 0.000 1.291 112 c CA -0.123 56.290 56.329 0.140 0.000 1.273 112 c CB 1.312 43.882 42.510 0.100 0.000 1.580 112 c HN 1.466 nan 8.230 nan 0.000 0.481 113 G N 0.703 109.747 108.800 0.407 0.000 2.547 113 G HA2 0.682 4.567 3.960 -0.125 0.000 0.291 113 G HA3 0.682 4.567 3.960 -0.125 0.000 0.291 113 G C -0.979 173.998 174.900 0.129 0.000 1.211 113 G CA -0.198 45.098 45.100 0.326 0.000 0.950 113 G HN 1.319 nan 8.290 nan 0.000 0.504 114 Q N -1.559 118.258 119.800 0.029 0.000 2.472 114 Q HA 0.409 4.674 4.340 -0.125 0.000 0.281 114 Q C 0.276 176.259 176.000 -0.027 0.000 0.997 114 Q CA -1.030 54.770 55.803 -0.004 0.000 0.828 114 Q CB 1.825 30.550 28.738 -0.022 0.000 1.443 114 Q HN 0.413 nan 8.270 nan 0.000 0.390 115 R N 0.447 120.961 120.500 0.024 0.000 2.062 115 R HA 0.099 4.364 4.340 -0.125 0.000 0.229 115 R C 0.692 177.080 176.300 0.147 0.000 1.128 115 R CA 1.256 57.410 56.100 0.091 0.000 0.960 115 R CB -0.219 30.124 30.300 0.072 0.000 0.855 115 R HN 0.696 nan 8.270 nan 0.000 0.432 116 A N 2.170 125.034 122.820 0.074 0.000 2.425 116 A HA 0.026 4.271 4.320 -0.125 0.000 0.242 116 A C 0.213 177.841 177.584 0.073 0.000 1.077 116 A CA -0.445 51.646 52.037 0.089 0.000 0.781 116 A CB 0.101 19.123 19.000 0.037 0.000 1.020 116 A HN 0.274 nan 8.150 nan 0.000 0.494 117 N N 1.381 120.179 118.700 0.163 0.000 2.353 117 N HA 0.012 4.676 4.740 -0.125 0.000 0.248 117 N C -1.552 173.952 175.510 -0.010 0.000 1.240 117 N CA -0.588 52.563 53.050 0.168 0.000 0.862 117 N CB 0.773 39.383 38.487 0.205 0.000 1.086 117 N HN 0.413 nan 8.380 nan 0.000 0.453 118 P HA 0.128 nan 4.420 nan 0.000 0.253 118 P C 0.506 177.677 177.300 -0.215 0.000 1.281 118 P CA 0.448 63.548 63.100 0.001 0.000 0.792 118 P CB 0.042 31.760 31.700 0.029 0.000 1.193 119 G N 0.044 108.497 108.800 -0.579 0.000 2.195 119 G HA2 -0.230 3.655 3.960 -0.125 0.000 0.246 119 G HA3 -0.230 3.655 3.960 -0.125 0.000 0.246 119 G C -0.163 174.554 174.900 -0.304 0.000 0.984 119 G CA 0.114 44.547 45.100 -1.112 0.000 0.633 119 G HN 0.513 nan 8.290 nan 0.000 0.525 120 F N -0.792 119.070 119.950 -0.146 0.000 2.613 120 F HA 0.772 5.224 4.527 -0.125 0.000 0.310 120 F C -0.952 174.912 175.800 0.107 0.000 1.085 120 F CA -2.644 55.427 58.000 0.118 0.000 0.945 120 F CB 1.007 40.264 39.000 0.428 0.000 1.298 120 F HN -0.050 nan 8.300 nan 0.000 0.455 121 N N 1.909 120.682 118.700 0.122 0.000 2.414 121 N HA 0.185 4.850 4.740 -0.125 0.000 0.256 121 N C -0.115 175.414 175.510 0.031 0.000 1.029 121 N CA -0.031 53.008 53.050 -0.018 0.000 0.948 121 N CB 1.173 39.682 38.487 0.036 0.000 1.102 121 N HN 0.913 nan 8.380 nan 0.000 0.496 122 E N 2.135 122.268 120.200 -0.111 0.000 2.479 122 E HA -0.011 4.264 4.350 -0.125 0.000 0.193 122 E C 0.705 177.324 176.600 0.032 0.000 1.049 122 E CA 0.400 56.804 56.400 0.006 0.000 0.870 122 E CB 0.480 30.134 29.700 -0.077 0.000 0.944 122 E HN 0.670 nan 8.360 nan 0.000 0.492 123 K N -0.422 119.982 120.400 0.006 0.000 2.387 123 K HA 0.246 4.491 4.320 -0.125 0.000 0.197 123 K C 0.477 177.085 176.600 0.013 0.000 1.127 123 K CA -0.017 56.276 56.287 0.010 0.000 0.950 123 K CB 1.318 33.812 32.500 -0.010 0.000 1.017 123 K HN -0.052 nan 8.250 nan 0.000 0.519 124 V N 1.020 120.938 119.914 0.007 0.000 3.000 124 V HA 0.382 4.426 4.120 -0.125 0.000 0.300 124 V C -1.906 174.168 176.094 -0.033 0.000 1.251 124 V CA -0.864 61.429 62.300 -0.012 0.000 0.972 124 V CB 1.968 33.772 31.823 -0.031 0.000 1.065 124 V HN 0.395 nan 8.190 nan 0.000 0.431 125 c N 7.142 125.697 118.600 -0.075 0.000 2.561 125 c HA 0.700 5.194 4.570 -0.125 0.000 0.319 125 c C -2.363 171.507 174.090 -0.365 0.000 1.198 125 c CA -1.027 55.191 56.329 -0.185 0.000 1.665 125 c CB 2.163 44.605 42.510 -0.114 0.000 2.258 125 c HN 0.846 nan 8.230 nan 0.000 0.493 126 P HA 0.091 nan 4.420 nan 0.000 0.269 126 P C -0.437 176.441 177.300 -0.702 0.000 1.217 126 P CA 0.442 63.210 63.100 -0.554 0.000 0.783 126 P CB 0.680 32.081 31.700 -0.498 0.000 0.898 127 D N 0.107 120.302 120.400 -0.343 0.000 2.371 127 D HA 0.011 4.576 4.640 -0.125 0.000 0.234 127 D C 0.212 176.482 176.300 -0.049 0.000 1.049 127 D CA 0.200 54.100 54.000 -0.167 0.000 0.907 127 D CB -0.863 39.896 40.800 -0.069 0.000 0.891 127 D HN 0.214 nan 8.370 nan 0.000 0.531 128 F N -0.402 119.545 119.950 -0.006 0.000 3.066 128 F HA -0.336 4.118 4.527 -0.122 0.000 0.295 128 F C 1.440 177.252 175.800 0.021 0.000 0.774 128 F CA 0.799 58.801 58.000 0.003 0.000 1.008 128 F CB -0.905 38.092 39.000 -0.004 0.000 1.339 128 F HN 0.106 nan 8.300 nan 0.000 0.388 129 K N -0.792 119.682 120.400 0.123 0.000 2.354 129 K HA 0.217 4.462 4.320 -0.125 0.000 0.194 129 K C 1.854 178.486 176.600 0.054 0.000 1.038 129 K CA 1.198 57.538 56.287 0.089 0.000 1.052 129 K CB -0.322 32.215 32.500 0.062 0.000 0.861 129 K HN 0.488 nan 8.250 nan 0.000 0.535 130 T N -2.433 112.136 114.554 0.025 0.000 3.081 130 T HA 0.132 4.407 4.350 -0.125 0.000 0.250 130 T C 0.894 175.609 174.700 0.025 0.000 1.100 130 T CA -0.316 61.786 62.100 0.003 0.000 1.038 130 T CB -0.315 68.527 68.868 -0.044 0.000 0.962 130 T HN -0.060 nan 8.240 nan 0.000 0.516 131 c N 3.648 122.291 118.600 0.072 0.000 2.376 131 c HA 0.661 5.156 4.570 -0.125 0.000 0.335 131 c C -2.020 172.135 174.090 0.107 0.000 1.229 131 c CA -1.822 54.568 56.329 0.103 0.000 1.867 131 c CB 1.551 44.173 42.510 0.187 0.000 2.319 131 c HN 0.414 nan 8.230 nan 0.000 0.515 132 P HA 0.012 nan 4.420 nan 0.000 0.271 132 P C 0.875 178.232 177.300 0.095 0.000 1.233 132 P CA 0.233 63.379 63.100 0.077 0.000 0.789 132 P CB 0.586 32.322 31.700 0.060 0.000 0.951 133 V N 1.252 121.215 119.914 0.082 0.000 2.332 133 V HA -0.253 3.792 4.120 -0.125 0.000 0.248 133 V C 2.477 178.629 176.094 0.096 0.000 1.055 133 V CA 2.465 64.820 62.300 0.092 0.000 1.038 133 V CB -1.115 30.748 31.823 0.068 0.000 0.651 133 V HN 0.669 nan 8.190 nan 0.000 0.450 134 Q N 0.029 119.878 119.800 0.081 0.000 2.437 134 Q HA -0.057 4.208 4.340 -0.125 0.000 0.210 134 Q C 1.851 177.913 176.000 0.103 0.000 0.972 134 Q CA 1.851 57.706 55.803 0.087 0.000 0.903 134 Q CB -0.405 28.375 28.738 0.069 0.000 0.967 134 Q HN 0.660 nan 8.270 nan 0.000 0.486 135 A N 1.573 124.460 122.820 0.112 0.000 1.887 135 A HA 0.012 4.257 4.320 -0.125 0.000 0.210 135 A C 2.269 179.934 177.584 0.134 0.000 1.221 135 A CA 0.704 52.819 52.037 0.131 0.000 0.635 135 A CB -0.439 18.642 19.000 0.135 0.000 0.881 135 A HN 0.289 nan 8.150 nan 0.000 0.456 136 R N 0.386 120.971 120.500 0.141 0.000 2.113 136 R HA -0.191 4.073 4.340 -0.125 0.000 0.244 136 R C 1.048 177.406 176.300 0.095 0.000 1.142 136 R CA 2.075 58.239 56.100 0.106 0.000 0.953 136 R CB -0.208 30.189 30.300 0.161 0.000 0.860 136 R HN 0.646 nan 8.270 nan 0.000 0.438 137 E N -0.382 119.914 120.200 0.160 0.000 2.444 137 E HA 0.004 4.279 4.350 -0.125 0.000 0.191 137 E C 1.243 177.886 176.600 0.072 0.000 1.041 137 E CA -0.084 56.435 56.400 0.198 0.000 0.883 137 E CB 0.603 30.357 29.700 0.089 0.000 1.024 137 E HN 0.224 nan 8.360 nan 0.000 0.470 138 S N 0.712 116.485 115.700 0.122 0.000 2.359 138 S HA -0.229 4.166 4.470 -0.125 0.000 0.223 138 S C 1.614 176.303 174.600 0.148 0.000 1.039 138 S CA 1.367 59.671 58.200 0.173 0.000 1.042 138 S CB -0.139 63.254 63.200 0.322 0.000 0.915 138 S HN 0.457 nan 8.310 nan 0.000 0.439 139 F N 0.073 119.991 119.950 -0.053 0.000 2.074 139 F HA 0.089 4.545 4.527 -0.118 0.000 0.293 139 F C 1.769 177.376 175.800 -0.322 0.000 1.116 139 F CA 1.485 59.261 58.000 -0.374 0.000 1.212 139 F CB -0.643 37.956 39.000 -0.667 0.000 0.998 139 F HN 0.300 nan 8.300 nan 0.000 0.471 140 W N 0.443 121.807 121.300 0.105 0.000 2.467 140 W HA 0.080 4.659 4.660 -0.134 0.000 0.275 140 W C 2.551 179.029 176.519 -0.068 0.000 1.239 140 W CA 0.965 58.349 57.345 0.066 0.000 1.266 140 W CB -0.967 28.627 29.460 0.224 0.000 1.112 140 W HN 0.153 nan 8.180 nan 0.000 0.576 141 G N 0.054 108.751 108.800 -0.172 0.000 2.402 141 G HA2 -0.264 3.621 3.960 -0.125 0.000 0.216 141 G HA3 -0.264 3.621 3.960 -0.125 0.000 0.216 141 G C 1.392 175.762 174.900 -0.884 0.000 1.162 141 G CA 1.165 45.583 45.100 -1.136 0.000 0.777 141 G HN 0.117 nan 8.290 nan 0.000 0.539 142 M N 1.472 120.686 119.600 -0.643 0.000 2.200 142 M HA 0.330 4.734 4.480 -0.125 0.000 0.265 142 M C 2.615 178.279 176.300 -1.061 0.000 1.066 142 M CA 1.277 56.191 55.300 -0.643 0.000 1.127 142 M CB -0.394 31.977 32.600 -0.381 0.000 1.379 142 M HN 0.208 nan 8.290 nan 0.000 0.420 143 A N -0.949 121.015 122.820 -1.426 0.000 1.883 143 A HA -0.165 4.080 4.320 -0.125 0.000 0.217 143 A C 2.255 179.629 177.584 -0.349 0.000 1.186 143 A CA 2.379 53.708 52.037 -1.179 0.000 0.624 143 A CB -1.192 17.428 19.000 -0.633 0.000 0.822 143 A HN 0.570 nan 8.150 nan 0.000 0.444 144 S N 0.043 115.661 115.700 -0.138 0.000 2.368 144 S HA -0.103 4.292 4.470 -0.125 0.000 0.224 144 S C 2.278 176.966 174.600 0.147 0.000 1.029 144 S CA 1.354 59.638 58.200 0.141 0.000 0.988 144 S CB -0.314 63.028 63.200 0.236 0.000 0.838 144 S HN 0.629 nan 8.310 nan 0.000 0.462 145 S N 1.279 116.963 115.700 -0.027 0.000 2.356 145 S HA -0.098 4.297 4.470 -0.125 0.000 0.223 145 S C 2.158 176.784 174.600 0.043 0.000 1.032 145 S CA 1.288 59.497 58.200 0.015 0.000 1.005 145 S CB -0.449 62.721 63.200 -0.049 0.000 0.867 145 S HN 0.550 nan 8.310 nan 0.000 0.449 146 S N -0.054 115.622 115.700 -0.040 0.000 2.387 146 S HA -0.104 4.291 4.470 -0.125 0.000 0.226 146 S C 1.723 176.433 174.600 0.182 0.000 1.026 146 S CA 0.854 59.080 58.200 0.043 0.000 0.972 146 S CB -0.470 62.716 63.200 -0.024 0.000 0.814 146 S HN 0.598 nan 8.310 nan 0.000 0.477 147 Y N 2.218 122.546 120.300 0.047 0.000 2.145 147 Y HA -0.019 4.456 4.550 -0.125 0.000 0.286 147 Y C 2.404 178.411 175.900 0.179 0.000 1.145 147 Y CA 1.342 59.506 58.100 0.107 0.000 1.148 147 Y CB -1.059 37.477 38.460 0.126 0.000 0.981 147 Y HN 0.289 nan 8.280 nan 0.000 0.507 148 A N -0.685 122.294 122.820 0.265 0.000 1.902 148 A HA -0.275 3.970 4.320 -0.125 0.000 0.217 148 A C 2.075 179.714 177.584 0.093 0.000 1.181 148 A CA 1.975 54.139 52.037 0.211 0.000 0.623 148 A CB -1.391 17.694 19.000 0.140 0.000 0.818 148 A HN 0.731 nan 8.150 nan 0.000 0.443 149 H N 0.213 119.303 119.070 0.033 0.000 2.422 149 H HA -0.035 4.433 4.556 -0.147 0.000 0.298 149 H C 1.790 177.119 175.328 0.002 0.000 1.098 149 H CA 1.827 57.885 56.048 0.017 0.000 1.315 149 H CB -0.005 29.770 29.762 0.021 0.000 1.382 149 H HN 0.411 nan 8.280 nan 0.000 0.523 150 S N -0.237 115.441 115.700 -0.037 0.000 2.593 150 S HA 0.321 4.716 4.470 -0.125 0.000 0.217 150 S C 0.765 175.285 174.600 -0.134 0.000 0.966 150 S CA 0.168 58.314 58.200 -0.089 0.000 0.914 150 S CB 0.145 63.343 63.200 -0.003 0.000 0.776 150 S HN 0.598 nan 8.310 nan 0.000 0.523 151 A N 1.965 124.689 122.820 -0.159 0.000 2.425 151 A HA 0.457 4.702 4.320 -0.125 0.000 0.249 151 A C 0.251 177.762 177.584 -0.122 0.000 1.084 151 A CA -0.050 51.890 52.037 -0.163 0.000 0.781 151 A CB 0.371 19.288 19.000 -0.139 0.000 1.019 151 A HN 0.363 nan 8.150 nan 0.000 0.490 152 E N 0.352 120.491 120.200 -0.103 0.000 2.340 152 E HA 0.543 4.818 4.350 -0.125 0.000 0.273 152 E C 0.411 176.972 176.600 -0.066 0.000 0.891 152 E CA -0.160 56.192 56.400 -0.081 0.000 0.757 152 E CB 2.007 31.669 29.700 -0.063 0.000 1.231 152 E HN 1.478 nan 8.360 nan 0.000 0.439 153 G N 2.234 110.998 108.800 -0.060 0.000 2.528 153 G HA2 -0.289 3.595 3.960 -0.125 0.000 0.262 153 G HA3 -0.289 3.595 3.960 -0.125 0.000 0.262 153 G C -0.540 174.326 174.900 -0.056 0.000 1.200 153 G CA -0.280 44.794 45.100 -0.043 0.000 0.951 153 G HN 0.589 nan 8.290 nan 0.000 0.566 154 E N 0.375 120.560 120.200 -0.024 0.000 2.316 154 E HA 0.430 4.704 4.350 -0.125 0.000 0.275 154 E C 0.538 177.142 176.600 0.007 0.000 1.029 154 E CA 0.012 56.406 56.400 -0.011 0.000 0.871 154 E CB 1.769 31.483 29.700 0.024 0.000 1.022 154 E HN 1.068 nan 8.360 nan 0.000 0.418 155 V N 0.188 120.109 119.914 0.013 0.000 2.769 155 V HA 0.619 4.664 4.120 -0.125 0.000 0.312 155 V C -0.143 176.012 176.094 0.102 0.000 1.058 155 V CA -0.669 61.678 62.300 0.079 0.000 0.952 155 V CB 2.017 33.962 31.823 0.204 0.000 1.019 155 V HN 0.538 nan 8.190 nan 0.000 0.445 156 T N 3.568 118.170 114.554 0.080 0.000 2.856 156 T HA 0.601 4.876 4.350 -0.125 0.000 0.283 156 T C -1.557 173.254 174.700 0.185 0.000 1.008 156 T CA -0.079 62.034 62.100 0.021 0.000 0.997 156 T CB 1.273 69.984 68.868 -0.261 0.000 0.992 156 T HN 0.852 nan 8.240 nan 0.000 0.454 157 Y N 3.144 123.426 120.300 -0.030 0.000 2.329 157 Y HA 0.601 5.103 4.550 -0.081 0.000 0.328 157 Y C -0.966 174.877 175.900 -0.096 0.000 0.992 157 Y CA -1.659 56.404 58.100 -0.061 0.000 1.151 157 Y CB 1.262 39.553 38.460 -0.281 0.000 1.150 157 Y HN 0.622 nan 8.280 nan 0.000 0.450 158 M N 8.400 127.923 119.600 -0.128 0.000 2.180 158 M HA 0.685 5.089 4.480 -0.125 0.000 0.350 158 M C -1.381 174.690 176.300 -0.382 0.000 1.125 158 M CA -0.788 54.376 55.300 -0.227 0.000 1.031 158 M CB 0.642 33.201 32.600 -0.068 0.000 1.623 158 M HN 0.551 nan 8.290 nan 0.000 0.451 159 V N 0.921 120.585 119.914 -0.417 0.000 3.102 159 V HA 0.630 4.675 4.120 -0.125 0.000 0.312 159 V C -1.079 174.919 176.094 -0.159 0.000 1.135 159 V CA -0.961 61.128 62.300 -0.351 0.000 1.022 159 V CB 1.959 33.488 31.823 -0.489 0.000 1.056 159 V HN 0.760 nan 8.190 nan 0.000 0.436 160 D N 1.548 121.907 120.400 -0.068 0.000 2.313 160 D HA 0.492 5.056 4.640 -0.125 0.000 0.239 160 D C 0.872 177.176 176.300 0.006 0.000 1.142 160 D CA 0.468 54.459 54.000 -0.014 0.000 0.847 160 D CB 1.470 42.288 40.800 0.031 0.000 1.082 160 D HN 0.959 nan 8.370 nan 0.000 0.480 161 G N 1.975 110.792 108.800 0.029 0.000 3.284 161 G HA2 0.027 3.912 3.960 -0.125 0.000 0.236 161 G HA3 0.027 3.912 3.960 -0.125 0.000 0.236 161 G C 0.553 175.563 174.900 0.183 0.000 1.158 161 G CA -0.286 44.889 45.100 0.125 0.000 0.774 161 G HN 0.389 nan 8.290 nan 0.000 0.545 162 S N 0.155 115.923 115.700 0.113 0.000 2.855 162 S HA 0.182 4.577 4.470 -0.125 0.000 0.249 162 S C 0.004 174.628 174.600 0.041 0.000 1.033 162 S CA -0.601 57.640 58.200 0.068 0.000 1.038 162 S CB 0.299 63.535 63.200 0.060 0.000 0.960 162 S HN 0.258 nan 8.310 nan 0.000 0.548 163 N N 3.433 122.159 118.700 0.043 0.000 2.546 163 N HA 0.268 4.932 4.740 -0.125 0.000 0.238 163 N C -1.839 173.689 175.510 0.031 0.000 0.984 163 N CA -2.005 51.066 53.050 0.035 0.000 0.935 163 N CB 1.541 40.053 38.487 0.040 0.000 1.122 163 N HN 0.026 nan 8.380 nan 0.000 0.510 164 P HA -0.068 nan 4.420 nan 0.000 0.230 164 P C 0.379 177.691 177.300 0.021 0.000 1.158 164 P CA 0.824 63.935 63.100 0.019 0.000 0.769 164 P CB 0.585 32.293 31.700 0.012 0.000 0.807 165 K N -0.446 119.968 120.400 0.023 0.000 2.361 165 K HA 0.212 4.457 4.320 -0.125 0.000 0.194 165 K C 0.429 177.045 176.600 0.025 0.000 1.032 165 K CA 0.128 56.428 56.287 0.022 0.000 1.048 165 K CB 0.797 33.310 32.500 0.022 0.000 0.842 165 K HN 0.105 nan 8.250 nan 0.000 0.526 166 V N 4.229 124.161 119.914 0.030 0.000 2.488 166 V HA 0.204 4.248 4.120 -0.125 0.000 0.293 166 V C -2.477 173.639 176.094 0.037 0.000 1.027 166 V CA -1.969 60.351 62.300 0.033 0.000 0.862 166 V CB 2.208 34.055 31.823 0.040 0.000 1.008 166 V HN 0.001 nan 8.190 nan 0.000 0.428 167 P HA 0.121 nan 4.420 nan 0.000 0.268 167 P C 0.865 178.204 177.300 0.064 0.000 1.208 167 P CA 0.151 63.281 63.100 0.051 0.000 0.777 167 P CB 1.205 32.934 31.700 0.049 0.000 0.875 168 A N 2.740 125.609 122.820 0.082 0.000 1.903 168 A HA -0.197 4.048 4.320 -0.125 0.000 0.219 168 A C 0.926 178.602 177.584 0.154 0.000 1.191 168 A CA 1.583 53.665 52.037 0.075 0.000 0.638 168 A CB -1.231 17.808 19.000 0.065 0.000 0.823 168 A HN 0.690 nan 8.150 nan 0.000 0.451 169 Y N -0.165 120.197 120.300 0.103 0.000 2.341 169 Y HA 0.639 5.103 4.550 -0.143 0.000 0.338 169 Y C -0.274 175.717 175.900 0.152 0.000 0.965 169 Y CA -1.339 56.873 58.100 0.187 0.000 1.108 169 Y CB 1.044 39.634 38.460 0.217 0.000 1.180 169 Y HN 0.182 nan 8.280 nan 0.000 0.458 170 R N 7.319 127.371 120.500 -0.746 0.000 2.561 170 R HA 0.314 4.579 4.340 -0.125 0.000 0.297 170 R C -2.169 173.655 176.300 -0.793 0.000 0.969 170 R CA -1.969 53.766 56.100 -0.608 0.000 0.879 170 R CB 1.985 32.157 30.300 -0.213 0.000 1.178 170 R HN 0.456 nan 8.270 nan 0.000 0.445 171 P HA -0.159 nan 4.420 nan 0.000 0.223 171 P C 0.086 177.269 177.300 -0.195 0.000 1.151 171 P CA 1.270 64.199 63.100 -0.286 0.000 0.787 171 P CB 0.306 31.947 31.700 -0.097 0.000 0.788 172 D N -0.400 119.902 120.400 -0.164 0.000 2.328 172 D HA -0.007 4.558 4.640 -0.125 0.000 0.221 172 D C 0.621 176.890 176.300 -0.052 0.000 1.072 172 D CA -0.039 53.889 54.000 -0.120 0.000 0.850 172 D CB -0.369 40.387 40.800 -0.073 0.000 0.922 172 D HN 0.163 nan 8.370 nan 0.000 0.516 173 S N -0.710 114.978 115.700 -0.019 0.000 2.634 173 S HA 0.185 4.580 4.470 -0.125 0.000 0.261 173 S C 0.939 175.672 174.600 0.221 0.000 1.271 173 S CA -0.649 57.642 58.200 0.151 0.000 0.985 173 S CB 0.360 63.660 63.200 0.166 0.000 0.968 173 S HN -0.092 nan 8.310 nan 0.000 0.568 174 F N -0.017 119.996 119.950 0.106 0.000 2.171 174 F HA 0.056 4.509 4.527 -0.125 0.000 0.300 174 F C 1.895 177.777 175.800 0.137 0.000 1.090 174 F CA 0.558 58.689 58.000 0.217 0.000 1.293 174 F CB -0.949 38.162 39.000 0.185 0.000 1.013 174 F HN 0.727 nan 8.300 nan 0.000 0.486 175 F N 0.592 120.627 119.950 0.142 0.000 2.102 175 F HA -0.029 4.505 4.527 0.012 0.000 0.298 175 F C 2.382 178.132 175.800 -0.084 0.000 1.105 175 F CA 1.787 59.747 58.000 -0.067 0.000 1.239 175 F CB -0.910 37.977 39.000 -0.188 0.000 0.991 175 F HN -0.071 nan 8.300 nan 0.000 0.474 176 G N -0.366 108.446 108.800 0.021 0.000 2.403 176 G HA2 -0.223 3.661 3.960 -0.125 0.000 0.216 176 G HA3 -0.223 3.661 3.960 -0.125 0.000 0.216 176 G C 1.710 176.478 174.900 -0.219 0.000 1.154 176 G CA 0.693 45.771 45.100 -0.038 0.000 0.784 176 G HN 0.370 nan 8.290 nan 0.000 0.538 177 K N -1.168 119.040 120.400 -0.320 0.000 2.166 177 K HA 0.102 4.346 4.320 -0.125 0.000 0.201 177 K C 1.585 177.765 176.600 -0.701 0.000 1.052 177 K CA 0.571 56.513 56.287 -0.576 0.000 0.969 177 K CB 0.072 32.078 32.500 -0.824 0.000 0.761 177 K HN 0.418 nan 8.250 nan 0.000 0.459 178 Y N -0.282 119.882 120.300 -0.226 0.000 2.467 178 Y HA 0.231 4.702 4.550 -0.133 0.000 0.259 178 Y C 1.456 177.226 175.900 -0.217 0.000 1.084 178 Y CA -0.225 57.754 58.100 -0.202 0.000 1.275 178 Y CB 0.701 39.051 38.460 -0.183 0.000 1.208 178 Y HN 0.036 nan 8.280 nan 0.000 0.511 179 E N -0.122 119.932 120.200 -0.243 0.000 2.083 179 E HA -0.049 4.225 4.350 -0.125 0.000 0.193 179 E C 1.723 177.937 176.600 -0.643 0.000 0.950 179 E CA 0.538 56.672 56.400 -0.445 0.000 0.849 179 E CB -0.300 29.025 29.700 -0.624 0.000 0.827 179 E HN 0.132 nan 8.360 nan 0.000 0.465 180 L N 2.320 122.924 121.223 -1.031 0.000 2.021 180 L HA -0.142 4.122 4.340 -0.125 0.000 0.215 180 L C -1.036 175.645 176.870 -0.316 0.000 1.074 180 L CA 2.198 56.594 54.840 -0.740 0.000 0.760 180 L CB -1.137 40.469 42.059 -0.755 0.000 0.889 180 L HN 0.026 nan 8.230 nan 0.000 0.433 181 P HA -0.070 nan 4.420 nan 0.000 0.225 181 P C 0.673 177.932 177.300 -0.068 0.000 1.148 181 P CA 1.246 64.262 63.100 -0.141 0.000 0.779 181 P CB -0.064 31.545 31.700 -0.150 0.000 0.780 182 N N -1.270 117.389 118.700 -0.068 0.000 2.236 182 N HA 0.109 4.774 4.740 -0.125 0.000 0.196 182 N C 0.218 175.766 175.510 0.064 0.000 1.114 182 N CA 0.038 53.108 53.050 0.033 0.000 0.859 182 N CB 0.249 38.773 38.487 0.061 0.000 0.982 182 N HN 0.222 nan 8.380 nan 0.000 0.493 183 L N 1.696 122.931 121.223 0.019 0.000 2.455 183 L HA 0.089 4.353 4.340 -0.125 0.000 0.272 183 L C 1.334 178.306 176.870 0.169 0.000 1.174 183 L CA 0.038 54.905 54.840 0.045 0.000 0.869 183 L CB 0.456 42.516 42.059 0.001 0.000 1.130 183 L HN 0.075 nan 8.230 nan 0.000 0.474 184 T N -1.506 113.101 114.554 0.087 0.000 2.884 184 T HA 0.113 4.388 4.350 -0.125 0.000 0.277 184 T C 1.175 175.999 174.700 0.207 0.000 0.976 184 T CA -0.594 61.570 62.100 0.106 0.000 0.956 184 T CB 0.880 69.719 68.868 -0.049 0.000 1.113 184 T HN 0.709 nan 8.240 nan 0.000 0.554 185 N N 0.232 119.032 118.700 0.166 0.000 2.519 185 N HA -0.141 4.523 4.740 -0.125 0.000 0.186 185 N C 1.044 176.639 175.510 0.142 0.000 1.062 185 N CA 0.683 53.852 53.050 0.198 0.000 0.910 185 N CB -0.229 38.324 38.487 0.110 0.000 0.958 185 N HN 0.635 nan 8.380 nan 0.000 0.445 186 K N 0.326 120.761 120.400 0.058 0.000 2.487 186 K HA 0.174 4.419 4.320 -0.125 0.000 0.192 186 K C -0.021 176.559 176.600 -0.033 0.000 1.027 186 K CA -0.077 56.215 56.287 0.007 0.000 1.054 186 K CB 0.691 33.173 32.500 -0.030 0.000 0.824 186 K HN 0.006 nan 8.250 nan 0.000 0.510 187 V N 1.319 121.187 119.914 -0.077 0.000 2.567 187 V HA 0.052 4.097 4.120 -0.125 0.000 0.289 187 V C 1.128 177.096 176.094 -0.211 0.000 1.049 187 V CA -0.035 62.101 62.300 -0.273 0.000 0.969 187 V CB 1.578 33.013 31.823 -0.645 0.000 0.995 187 V HN 0.339 nan 8.190 nan 0.000 0.471 188 T N 1.079 115.543 114.554 -0.151 0.000 2.975 188 T HA 0.326 4.601 4.350 -0.125 0.000 0.261 188 T C 0.429 175.161 174.700 0.052 0.000 0.984 188 T CA -0.214 61.903 62.100 0.028 0.000 0.911 188 T CB 0.292 69.187 68.868 0.045 0.000 1.127 188 T HN 0.534 nan 8.240 nan 0.000 0.514 189 R N 0.358 120.820 120.500 -0.063 0.000 2.594 189 R HA 0.592 4.857 4.340 -0.125 0.000 0.265 189 R C -2.462 173.818 176.300 -0.033 0.000 1.070 189 R CA -0.526 55.585 56.100 0.019 0.000 0.909 189 R CB 2.234 32.554 30.300 0.034 0.000 1.243 189 R HN 0.081 nan 8.270 nan 0.000 0.455 190 V N 4.234 124.176 119.914 0.047 0.000 2.384 190 V HA 0.407 4.452 4.120 -0.125 0.000 0.287 190 V C -0.529 175.537 176.094 -0.047 0.000 1.020 190 V CA -0.692 61.641 62.300 0.054 0.000 0.850 190 V CB 1.698 33.634 31.823 0.188 0.000 0.987 190 V HN 0.643 nan 8.190 nan 0.000 0.436 191 K N 4.308 124.677 120.400 -0.052 0.000 2.389 191 K HA 0.574 4.819 4.320 -0.125 0.000 0.261 191 K C -0.912 175.614 176.600 -0.124 0.000 1.014 191 K CA -0.508 55.700 56.287 -0.132 0.000 0.920 191 K CB 1.938 34.407 32.500 -0.050 0.000 1.149 191 K HN 0.449 nan 8.250 nan 0.000 0.444 192 V N 4.964 124.728 119.914 -0.250 0.000 2.546 192 V HA 0.325 4.370 4.120 -0.125 0.000 0.284 192 V C 0.196 176.185 176.094 -0.175 0.000 1.050 192 V CA -0.548 61.650 62.300 -0.170 0.000 0.981 192 V CB 0.969 32.695 31.823 -0.162 0.000 0.990 192 V HN 0.640 nan 8.190 nan 0.000 0.474 193 I N 4.868 125.334 120.570 -0.174 0.000 2.382 193 I HA 0.343 4.438 4.170 -0.125 0.000 0.285 193 I C -0.517 175.461 176.117 -0.231 0.000 1.007 193 I CA -0.605 60.584 61.300 -0.185 0.000 1.142 193 I CB 1.878 39.778 38.000 -0.168 0.000 1.289 193 I HN 0.290 nan 8.210 nan 0.000 0.453 194 V N 7.407 127.172 119.914 -0.248 0.000 2.406 194 V HA 0.253 4.298 4.120 -0.125 0.000 0.272 194 V C 0.083 175.952 176.094 -0.375 0.000 1.043 194 V CA -0.492 61.628 62.300 -0.300 0.000 0.915 194 V CB 1.628 33.260 31.823 -0.319 0.000 0.988 194 V HN 0.490 nan 8.190 nan 0.000 0.466 195 L N 5.741 126.798 121.223 -0.278 0.000 2.281 195 L HA 0.422 4.687 4.340 -0.125 0.000 0.285 195 L C -0.067 176.720 176.870 -0.139 0.000 1.074 195 L CA -0.004 54.709 54.840 -0.212 0.000 0.817 195 L CB 0.294 42.277 42.059 -0.126 0.000 1.168 195 L HN 0.655 nan 8.230 nan 0.000 0.434 196 H N 5.242 124.271 119.070 -0.068 0.000 2.661 196 H HA 0.328 4.810 4.556 -0.124 0.000 0.290 196 H C -0.335 174.963 175.328 -0.050 0.000 1.082 196 H CA -0.989 55.028 56.048 -0.052 0.000 1.234 196 H CB 0.643 30.374 29.762 -0.051 0.000 1.387 196 H HN 0.491 nan 8.280 nan 0.000 0.476 197 R N 2.672 123.222 120.500 0.083 0.000 2.638 197 R HA 0.025 4.289 4.340 -0.125 0.000 0.268 197 R C -0.109 176.202 176.300 0.018 0.000 1.006 197 R CA -0.080 56.038 56.100 0.031 0.000 1.088 197 R CB 0.735 31.048 30.300 0.022 0.000 0.950 197 R HN 0.508 nan 8.270 nan 0.000 0.419 198 L N 1.731 122.956 121.223 0.003 0.000 2.455 198 L HA 0.038 4.302 4.340 -0.125 0.000 0.272 198 L C 1.530 178.396 176.870 -0.007 0.000 1.174 198 L CA 0.721 55.557 54.840 -0.006 0.000 0.869 198 L CB 0.533 42.586 42.059 -0.010 0.000 1.130 198 L HN 1.024 nan 8.230 nan 0.000 0.474 199 G N 2.168 110.961 108.800 -0.012 0.000 2.184 199 G HA2 -0.236 3.649 3.960 -0.125 0.000 0.264 199 G HA3 -0.236 3.649 3.960 -0.125 0.000 0.264 199 G C 0.123 175.014 174.900 -0.015 0.000 0.975 199 G CA 0.010 45.103 45.100 -0.013 0.000 0.642 199 G HN 0.658 nan 8.290 nan 0.000 0.536 200 E N -0.193 119.997 120.200 -0.017 0.000 2.244 200 E HA 0.481 4.756 4.350 -0.125 0.000 0.266 200 E C 0.045 176.620 176.600 -0.042 0.000 0.914 200 E CA -0.999 55.389 56.400 -0.020 0.000 0.794 200 E CB 1.544 31.239 29.700 -0.007 0.000 1.210 200 E HN 0.170 nan 8.360 nan 0.000 0.414 201 K N 2.264 122.639 120.400 -0.043 0.000 2.448 201 K HA 0.085 4.330 4.320 -0.125 0.000 0.278 201 K C -0.324 176.220 176.600 -0.095 0.000 1.009 201 K CA -0.048 56.201 56.287 -0.063 0.000 0.995 201 K CB 0.358 32.833 32.500 -0.042 0.000 0.917 201 K HN 0.457 nan 8.250 nan 0.000 0.481 202 I N 6.172 126.640 120.570 -0.171 0.000 2.471 202 I HA -0.092 4.003 4.170 -0.125 0.000 0.286 202 I C 1.104 177.144 176.117 -0.127 0.000 1.079 202 I CA -0.288 60.839 61.300 -0.288 0.000 1.398 202 I CB 0.681 38.383 38.000 -0.497 0.000 1.403 202 I HN 0.657 nan 8.210 nan 0.000 0.530 203 I N 3.997 124.538 120.570 -0.047 0.000 3.300 203 I HA 0.173 4.268 4.170 -0.125 0.000 0.279 203 I C 0.756 176.899 176.117 0.043 0.000 1.172 203 I CA 0.914 62.218 61.300 0.006 0.000 1.431 203 I CB -0.268 37.748 38.000 0.027 0.000 1.240 203 I HN 0.492 nan 8.210 nan 0.000 0.453 204 E N 1.943 122.205 120.200 0.104 0.000 2.238 204 E HA 0.526 4.800 4.350 -0.125 0.000 0.267 204 E C -0.698 176.028 176.600 0.210 0.000 0.887 204 E CA -0.480 55.996 56.400 0.127 0.000 0.769 204 E CB 3.004 32.770 29.700 0.109 0.000 1.187 204 E HN 0.094 nan 8.360 nan 0.000 0.416 205 K N 0.657 121.143 120.400 0.143 0.000 2.435 205 K HA 0.454 4.699 4.320 -0.125 0.000 0.251 205 K C -0.593 176.068 176.600 0.101 0.000 0.954 205 K CA -0.765 55.610 56.287 0.147 0.000 0.820 205 K CB 1.916 34.483 32.500 0.112 0.000 1.292 205 K HN 0.478 nan 8.250 nan 0.000 0.436 206 c N 0.704 119.355 118.600 0.085 0.000 2.703 206 c HA 0.255 4.750 4.570 -0.125 0.000 0.411 206 c C 1.709 175.857 174.090 0.097 0.000 1.290 206 c CA 1.551 57.938 56.329 0.096 0.000 2.054 206 c CB -0.605 41.951 42.510 0.076 0.000 2.732 206 c HN 1.126 nan 8.230 nan 0.000 0.650 207 G N 0.982 109.851 108.800 0.115 0.000 2.184 207 G HA2 0.137 4.022 3.960 -0.125 0.000 0.264 207 G HA3 0.137 4.022 3.960 -0.125 0.000 0.264 207 G C -0.093 174.838 174.900 0.052 0.000 0.975 207 G CA 0.372 45.519 45.100 0.079 0.000 0.642 207 G HN 1.690 nan 8.290 nan 0.000 0.536 208 A N -1.701 121.155 122.820 0.059 0.000 2.594 208 A HA 1.038 5.282 4.320 -0.125 0.000 0.291 208 A C 1.431 179.048 177.584 0.056 0.000 1.105 208 A CA 1.170 53.236 52.037 0.047 0.000 0.694 208 A CB 0.767 19.794 19.000 0.045 0.000 1.291 208 A HN 2.175 nan 8.150 nan 0.000 0.410 209 G N 0.717 109.546 108.800 0.049 0.000 2.634 209 G HA2 -0.211 3.674 3.960 -0.125 0.000 0.309 209 G HA3 -0.211 3.674 3.960 -0.125 0.000 0.309 209 G C 1.550 176.498 174.900 0.080 0.000 1.265 209 G CA 1.859 46.994 45.100 0.059 0.000 0.998 209 G HN 2.373 nan 8.290 nan 0.000 0.551 210 S N -0.011 115.757 115.700 0.113 0.000 2.442 210 S HA 0.098 4.492 4.470 -0.125 0.000 0.236 210 S C 2.489 177.203 174.600 0.189 0.000 1.007 210 S CA 1.855 60.166 58.200 0.184 0.000 0.965 210 S CB -0.182 63.149 63.200 0.218 0.000 0.773 210 S HN 0.702 nan 8.310 nan 0.000 0.504 211 L N 0.447 121.753 121.223 0.139 0.000 2.291 211 L HA 0.092 4.356 4.340 -0.125 0.000 0.214 211 L C 2.598 179.491 176.870 0.039 0.000 1.120 211 L CA 0.506 55.424 54.840 0.130 0.000 0.799 211 L CB -0.389 41.759 42.059 0.149 0.000 0.925 211 L HN 0.357 nan 8.230 nan 0.000 0.446 212 L N -0.136 121.095 121.223 0.013 0.000 2.131 212 L HA -0.127 4.138 4.340 -0.125 0.000 0.206 212 L C 1.944 178.753 176.870 -0.102 0.000 1.087 212 L CA 1.734 56.540 54.840 -0.057 0.000 0.767 212 L CB -0.695 41.354 42.059 -0.017 0.000 0.917 212 L HN 0.263 nan 8.230 nan 0.000 0.441 213 D N 0.071 120.450 120.400 -0.036 0.000 2.097 213 D HA -0.210 4.355 4.640 -0.125 0.000 0.195 213 D C 2.175 178.377 176.300 -0.164 0.000 0.989 213 D CA 1.056 55.031 54.000 -0.040 0.000 0.827 213 D CB -0.187 40.666 40.800 0.088 0.000 0.966 213 D HN 0.242 nan 8.370 nan 0.000 0.456 214 L N 1.503 122.582 121.223 -0.240 0.000 2.012 214 L HA -0.192 4.073 4.340 -0.125 0.000 0.210 214 L C 2.174 178.826 176.870 -0.364 0.000 1.073 214 L CA 1.918 56.503 54.840 -0.425 0.000 0.748 214 L CB -0.723 41.162 42.059 -0.289 0.000 0.891 214 L HN 0.014 nan 8.230 nan 0.000 0.431 215 E N -0.544 119.324 120.200 -0.553 0.000 2.085 215 E HA -0.321 3.954 4.350 -0.125 0.000 0.194 215 E C 2.299 178.592 176.600 -0.512 0.000 0.994 215 E CA 1.639 57.416 56.400 -1.037 0.000 0.801 215 E CB -0.196 28.779 29.700 -1.209 0.000 0.743 215 E HN 0.545 nan 8.360 nan 0.000 0.453 216 K N 0.192 120.397 120.400 -0.326 0.000 2.097 216 K HA -0.143 4.102 4.320 -0.125 0.000 0.206 216 K C 2.223 178.706 176.600 -0.195 0.000 1.049 216 K CA 1.189 57.348 56.287 -0.214 0.000 0.933 216 K CB -0.045 32.367 32.500 -0.146 0.000 0.717 216 K HN 0.189 nan 8.250 nan 0.000 0.442 217 L N 0.230 121.335 121.223 -0.197 0.000 2.027 217 L HA -0.171 4.094 4.340 -0.125 0.000 0.206 217 L C 2.377 179.153 176.870 -0.157 0.000 1.074 217 L CA 0.792 55.531 54.840 -0.168 0.000 0.745 217 L CB -0.464 41.494 42.059 -0.168 0.000 0.898 217 L HN 0.007 nan 8.230 nan 0.000 0.433 218 V N 0.162 120.011 119.914 -0.107 0.000 2.255 218 V HA -0.331 3.713 4.120 -0.125 0.000 0.247 218 V C 2.500 178.549 176.094 -0.075 0.000 1.051 218 V CA 1.933 64.257 62.300 0.041 0.000 1.018 218 V CB -0.564 31.397 31.823 0.230 0.000 0.641 218 V HN 0.409 nan 8.190 nan 0.000 0.445 219 K N 0.078 120.405 120.400 -0.121 0.000 2.152 219 K HA -0.137 4.108 4.320 -0.125 0.000 0.206 219 K C 2.217 178.640 176.600 -0.296 0.000 1.048 219 K CA 1.397 57.599 56.287 -0.142 0.000 0.933 219 K CB -0.423 32.009 32.500 -0.113 0.000 0.721 219 K HN 0.498 nan 8.250 nan 0.000 0.447 220 A N 1.514 124.140 122.820 -0.323 0.000 2.019 220 A HA -0.151 4.094 4.320 -0.125 0.000 0.219 220 A C 1.425 178.585 177.584 -0.708 0.000 1.164 220 A CA 1.309 53.091 52.037 -0.424 0.000 0.644 220 A CB -0.129 18.706 19.000 -0.275 0.000 0.805 220 A HN 0.178 nan 8.150 nan 0.000 0.449 221 K N -0.476 119.515 120.400 -0.683 0.000 2.469 221 K HA 0.082 4.327 4.320 -0.125 0.000 0.201 221 K C -0.583 175.406 176.600 -1.018 0.000 1.028 221 K CA -0.082 55.668 56.287 -0.896 0.000 1.170 221 K CB -0.006 31.868 32.500 -1.043 0.000 0.874 221 K HN 0.572 nan 8.250 nan 0.000 0.507 222 H N -0.497 118.326 119.070 -0.412 0.000 2.713 222 H HA -0.183 4.302 4.556 -0.118 0.000 0.311 222 H C -0.734 174.549 175.328 -0.075 0.000 1.175 222 H CA 0.808 56.729 56.048 -0.213 0.000 1.143 222 H CB -2.312 27.365 29.762 -0.142 0.000 1.434 222 H HN 0.084 nan 8.280 nan 0.000 0.418 223 F N -0.333 119.653 119.950 0.060 0.000 2.492 223 F HA 0.659 5.048 4.527 -0.230 0.000 0.327 223 F C 0.972 176.833 175.800 0.101 0.000 1.079 223 F CA -0.779 57.269 58.000 0.080 0.000 0.967 223 F CB 1.013 40.057 39.000 0.073 0.000 1.169 223 F HN 0.194 nan 8.300 nan 0.000 0.472 224 A N 2.133 125.134 122.820 0.302 0.000 2.386 224 A HA 0.541 4.786 4.320 -0.125 0.000 0.246 224 A C -1.294 176.468 177.584 0.297 0.000 1.089 224 A CA 0.002 52.178 52.037 0.232 0.000 0.790 224 A CB 0.122 19.216 19.000 0.156 0.000 1.042 224 A HN 0.685 nan 8.150 nan 0.000 0.497 225 F N 0.467 120.469 119.950 0.085 0.000 2.581 225 F HA 0.553 4.996 4.527 -0.139 0.000 0.311 225 F C -1.516 174.316 175.800 0.052 0.000 1.113 225 F CA -0.617 57.426 58.000 0.072 0.000 0.935 225 F CB 2.074 41.110 39.000 0.061 0.000 1.232 225 F HN 0.770 nan 8.300 nan 0.000 0.445 226 D N 3.392 123.419 120.400 -0.623 0.000 2.661 226 D HA 0.515 5.080 4.640 -0.125 0.000 0.228 226 D C -1.714 174.171 176.300 -0.691 0.000 1.210 226 D CA -0.542 53.207 54.000 -0.418 0.000 0.826 226 D CB 1.637 42.350 40.800 -0.145 0.000 1.542 226 D HN 0.698 nan 8.370 nan 0.000 0.447 227 c N 1.703 120.090 118.600 -0.355 0.000 2.686 227 c HA 0.862 5.357 4.570 -0.125 0.000 0.318 227 c C -1.404 172.614 174.090 -0.121 0.000 1.160 227 c CA -0.276 55.893 56.329 -0.265 0.000 1.396 227 c CB 0.765 43.195 42.510 -0.133 0.000 1.924 227 c HN 0.669 nan 8.230 nan 0.000 0.471 228 V N 4.844 124.684 119.914 -0.124 0.000 3.007 228 V HA 0.688 4.732 4.120 -0.125 0.000 0.311 228 V C -1.006 175.008 176.094 -0.134 0.000 1.120 228 V CA -0.256 61.987 62.300 -0.096 0.000 0.980 228 V CB 2.452 34.227 31.823 -0.080 0.000 1.033 228 V HN 0.988 nan 8.190 nan 0.000 0.429 229 E N 3.354 123.475 120.200 -0.131 0.000 2.183 229 E HA 0.469 4.744 4.350 -0.125 0.000 0.271 229 E C -0.523 175.969 176.600 -0.179 0.000 0.919 229 E CA -0.754 55.511 56.400 -0.225 0.000 0.781 229 E CB 0.942 30.520 29.700 -0.203 0.000 1.140 229 E HN 0.688 nan 8.360 nan 0.000 0.402 230 N N 2.491 121.056 118.700 -0.225 0.000 2.678 230 N HA -0.126 4.539 4.740 -0.125 0.000 0.268 230 N C -2.466 172.947 175.510 -0.160 0.000 1.010 230 N CA 0.369 53.313 53.050 -0.178 0.000 0.784 230 N CB -1.138 37.277 38.487 -0.119 0.000 0.905 230 N HN 0.401 nan 8.380 nan 0.000 0.552 231 P HA -0.013 nan 4.420 nan 0.000 0.269 231 P C 0.831 178.051 177.300 -0.134 0.000 1.215 231 P CA -0.046 62.985 63.100 -0.115 0.000 0.780 231 P CB 0.784 32.431 31.700 -0.090 0.000 0.898 232 R N 2.056 122.500 120.500 -0.093 0.000 2.119 232 R HA -0.223 4.042 4.340 -0.125 0.000 0.246 232 R C 2.271 178.563 176.300 -0.014 0.000 1.146 232 R CA 2.245 58.272 56.100 -0.123 0.000 0.962 232 R CB -1.240 29.068 30.300 0.013 0.000 0.863 232 R HN 0.569 nan 8.270 nan 0.000 0.442 233 A N 0.590 123.467 122.820 0.095 0.000 1.902 233 A HA -0.124 4.120 4.320 -0.125 0.000 0.217 233 A C 2.398 179.995 177.584 0.022 0.000 1.181 233 A CA 1.577 53.728 52.037 0.190 0.000 0.623 233 A CB -0.470 18.707 19.000 0.295 0.000 0.818 233 A HN 0.142 nan 8.150 nan 0.000 0.443 234 V N -0.365 119.400 119.914 -0.247 0.000 2.323 234 V HA -0.192 3.852 4.120 -0.125 0.000 0.244 234 V C 2.459 178.441 176.094 -0.188 0.000 1.041 234 V CA 1.757 63.841 62.300 -0.360 0.000 1.025 234 V CB -0.797 30.728 31.823 -0.496 0.000 0.656 234 V HN 0.595 nan 8.190 nan 0.000 0.451 235 L N -0.240 120.854 121.223 -0.215 0.000 2.043 235 L HA -0.189 4.076 4.340 -0.125 0.000 0.212 235 L C 2.188 178.945 176.870 -0.189 0.000 1.075 235 L CA 2.186 56.883 54.840 -0.238 0.000 0.752 235 L CB -0.814 41.025 42.059 -0.367 0.000 0.891 235 L HN 0.239 nan 8.230 nan 0.000 0.432 236 F N -0.642 119.288 119.950 -0.034 0.000 2.161 236 F HA -0.206 4.246 4.527 -0.126 0.000 0.300 236 F C 2.329 178.124 175.800 -0.008 0.000 1.089 236 F CA 1.361 59.353 58.000 -0.012 0.000 1.282 236 F CB -0.807 38.194 39.000 0.002 0.000 1.010 236 F HN 0.051 nan 8.300 nan 0.000 0.485 237 L N -0.747 120.569 121.223 0.156 0.000 2.017 237 L HA -0.244 4.021 4.340 -0.125 0.000 0.208 237 L C 2.439 179.339 176.870 0.050 0.000 1.073 237 L CA 1.202 56.099 54.840 0.094 0.000 0.745 237 L CB -0.807 41.293 42.059 0.069 0.000 0.894 237 L HN 0.161 nan 8.230 nan 0.000 0.432 238 L N -1.032 120.195 121.223 0.007 0.000 2.042 238 L HA -0.286 3.978 4.340 -0.125 0.000 0.210 238 L C 2.724 179.602 176.870 0.014 0.000 1.076 238 L CA 1.284 56.120 54.840 -0.006 0.000 0.749 238 L CB -0.738 41.298 42.059 -0.039 0.000 0.893 238 L HN 0.414 nan 8.230 nan 0.000 0.432 239 c N -1.258 117.358 118.600 0.028 0.000 2.435 239 c HA -0.145 4.350 4.570 -0.125 0.000 0.279 239 c C 3.321 177.451 174.090 0.067 0.000 1.321 239 c CA 1.175 57.534 56.329 0.049 0.000 1.752 239 c CB -0.670 41.890 42.510 0.082 0.000 1.959 239 c HN 0.576 nan 8.230 nan 0.000 0.500 240 S N 0.678 116.427 115.700 0.081 0.000 2.382 240 S HA -0.158 4.237 4.470 -0.125 0.000 0.228 240 S C 1.254 175.879 174.600 0.041 0.000 1.027 240 S CA 1.663 59.901 58.200 0.064 0.000 0.991 240 S CB -0.360 62.879 63.200 0.065 0.000 0.823 240 S HN 0.579 nan 8.310 nan 0.000 0.469 241 D N 1.052 121.473 120.400 0.034 0.000 2.328 241 D HA 0.150 4.714 4.640 -0.125 0.000 0.226 241 D C 0.284 176.595 176.300 0.018 0.000 1.066 241 D CA 0.277 54.291 54.000 0.023 0.000 0.861 241 D CB -0.025 40.786 40.800 0.020 0.000 0.912 241 D HN 0.315 nan 8.370 nan 0.000 0.521 242 N N 0.254 118.966 118.700 0.021 0.000 2.805 242 N HA 0.025 4.690 4.740 -0.125 0.000 0.216 242 N C -2.254 173.268 175.510 0.020 0.000 1.447 242 N CA -0.787 52.273 53.050 0.015 0.000 0.785 242 N CB 1.107 39.600 38.487 0.009 0.000 1.458 242 N HN -0.163 nan 8.380 nan 0.000 0.547 243 P HA -0.042 nan 4.420 nan 0.000 0.221 243 P C 0.414 177.728 177.300 0.024 0.000 1.145 243 P CA 0.910 64.029 63.100 0.031 0.000 0.795 243 P CB 0.467 32.185 31.700 0.031 0.000 0.775 244 N N -0.144 118.566 118.700 0.016 0.000 2.398 244 N HA 0.106 4.771 4.740 -0.125 0.000 0.188 244 N C 0.804 176.319 175.510 0.008 0.000 1.122 244 N CA 0.053 53.110 53.050 0.012 0.000 0.866 244 N CB -0.207 38.285 38.487 0.009 0.000 0.970 244 N HN 0.138 nan 8.380 nan 0.000 0.462 245 A N 0.866 123.691 122.820 0.007 0.000 2.483 245 A HA 0.094 4.339 4.320 -0.125 0.000 0.238 245 A C 1.291 178.874 177.584 -0.002 0.000 1.070 245 A CA -0.192 51.846 52.037 0.000 0.000 0.770 245 A CB 0.500 19.498 19.000 -0.003 0.000 1.008 245 A HN 0.235 nan 8.150 nan 0.000 0.497 246 R N 0.872 121.368 120.500 -0.006 0.000 2.115 246 R HA -0.127 4.138 4.340 -0.125 0.000 0.230 246 R C 1.105 177.397 176.300 -0.014 0.000 1.111 246 R CA 1.789 57.884 56.100 -0.008 0.000 0.976 246 R CB -0.140 30.154 30.300 -0.010 0.000 0.870 246 R HN 0.849 nan 8.270 nan 0.000 0.445 247 E N -0.068 120.119 120.200 -0.022 0.000 2.409 247 E HA -0.099 4.176 4.350 -0.125 0.000 0.198 247 E C 0.836 177.409 176.600 -0.046 0.000 1.024 247 E CA 0.708 57.086 56.400 -0.037 0.000 0.861 247 E CB 0.073 29.747 29.700 -0.044 0.000 0.788 247 E HN 0.319 nan 8.360 nan 0.000 0.521 248 c N 0.832 119.418 118.600 -0.023 0.000 2.688 248 c HA 0.272 4.767 4.570 -0.125 0.000 0.297 248 c C 0.905 175.008 174.090 0.022 0.000 1.308 248 c CA -0.959 55.367 56.329 -0.005 0.000 1.726 248 c CB -1.567 40.956 42.510 0.021 0.000 1.982 248 c HN 0.228 nan 8.230 nan 0.000 0.604 249 R N 1.559 122.066 120.500 0.010 0.000 2.537 249 R HA 0.381 4.646 4.340 -0.125 0.000 0.280 249 R C -0.477 175.843 176.300 0.033 0.000 1.058 249 R CA 0.148 56.260 56.100 0.020 0.000 1.057 249 R CB 0.337 30.643 30.300 0.010 0.000 0.973 249 R HN 0.457 nan 8.270 nan 0.000 0.438 250 L N 3.147 124.395 121.223 0.041 0.000 2.399 250 L HA 0.460 4.725 4.340 -0.125 0.000 0.265 250 L C 0.685 177.577 176.870 0.035 0.000 1.089 250 L CA -0.793 54.077 54.840 0.051 0.000 0.802 250 L CB 1.456 43.547 42.059 0.053 0.000 1.180 250 L HN 0.753 nan 8.230 nan 0.000 0.454 251 A N 0.000 122.843 122.820 0.038 0.000 2.254 251 A HA 0.000 4.245 4.320 -0.125 0.000 0.244 251 A CA 0.000 52.053 52.037 0.027 0.000 0.836 251 A CB 0.000 19.018 19.000 0.029 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486