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 1r15_1_G 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 0.000 176.133 176.117 0.027 0.000 1.063 1 I CA 0.000 61.313 61.300 0.022 0.000 1.566 1 I CB 0.000 38.014 38.000 0.022 0.000 1.214 2 V N 9.466 129.399 119.914 0.031 0.000 2.407 2 V HA 0.652 4.772 4.120 -0.000 0.000 0.278 2 V C -2.006 174.128 176.094 0.066 0.000 1.037 2 V CA -1.487 60.840 62.300 0.045 0.000 0.900 2 V CB 1.543 33.389 31.823 0.039 0.000 0.983 2 V HN 0.604 nan 8.190 nan 0.000 0.459 3 P HA 0.143 nan 4.420 nan 0.000 0.272 3 P C -0.162 177.233 177.300 0.159 0.000 1.223 3 P CA -0.025 63.162 63.100 0.146 0.000 0.784 3 P CB 0.398 32.209 31.700 0.185 0.000 0.923 4 T N 3.443 118.118 114.554 0.201 0.000 2.928 4 T HA 0.086 4.436 4.350 -0.000 0.000 0.305 4 T C 0.878 175.686 174.700 0.180 0.000 1.035 4 T CA -0.047 62.161 62.100 0.179 0.000 1.145 4 T CB 0.008 69.001 68.868 0.209 0.000 0.963 4 T HN 0.284 nan 8.240 nan 0.000 0.545 5 R N 2.188 122.766 120.500 0.130 0.000 2.615 5 R HA 0.163 4.503 4.340 -0.000 0.000 0.270 5 R C 0.538 176.908 176.300 0.117 0.000 1.081 5 R CA -0.533 55.640 56.100 0.122 0.000 1.154 5 R CB 0.230 30.578 30.300 0.080 0.000 1.063 5 R HN 0.719 nan 8.270 nan 0.000 0.519 6 E N 0.934 121.206 120.200 0.120 0.000 2.202 6 E HA -0.258 4.092 4.350 -0.000 0.000 0.214 6 E C 0.773 177.397 176.600 0.040 0.000 1.303 6 E CA 0.092 56.536 56.400 0.074 0.000 0.714 6 E CB -0.812 28.904 29.700 0.026 0.000 1.130 6 E HN 0.449 nan 8.360 nan 0.000 0.356 7 L N 0.886 122.180 121.223 0.118 0.000 1.991 7 L HA -0.304 4.036 4.340 -0.000 0.000 0.221 7 L C 2.255 179.052 176.870 -0.122 0.000 1.079 7 L CA 2.479 57.381 54.840 0.103 0.000 0.778 7 L CB -0.322 41.887 42.059 0.249 0.000 0.893 7 L HN 0.288 nan 8.230 nan 0.000 0.437 8 E N -0.275 119.677 120.200 -0.414 0.000 2.068 8 E HA -0.283 4.067 4.350 -0.000 0.000 0.207 8 E C 1.992 178.225 176.600 -0.612 0.000 1.032 8 E CA 1.910 57.663 56.400 -1.078 0.000 0.839 8 E CB -0.372 28.800 29.700 -0.880 0.000 0.758 8 E HN 0.642 nan 8.360 nan 0.000 0.457 9 N N 0.272 118.782 118.700 -0.316 0.000 2.084 9 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 9 N C 2.107 177.562 175.510 -0.092 0.000 1.030 9 N CA 1.003 53.946 53.050 -0.178 0.000 0.849 9 N CB -0.649 37.775 38.487 -0.104 0.000 1.012 9 N HN 0.014 nan 8.380 nan 0.000 0.423 10 V N 1.443 121.325 119.914 -0.053 0.000 2.287 10 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 10 V C 2.078 178.177 176.094 0.009 0.000 1.053 10 V CA 1.498 63.793 62.300 -0.008 0.000 1.027 10 V CB -0.707 31.126 31.823 0.017 0.000 0.646 10 V HN 0.149 nan 8.190 nan 0.000 0.447 11 F N 0.434 120.275 119.950 -0.181 0.000 2.046 11 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 11 F C 2.101 177.829 175.800 -0.120 0.000 1.123 11 F CA 1.871 59.767 58.000 -0.173 0.000 1.199 11 F CB -0.405 38.480 39.000 -0.193 0.000 0.972 11 F HN 0.015 nan 8.300 nan 0.000 0.474 12 L N -0.215 121.138 121.223 0.216 0.000 2.083 12 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 12 L C 2.755 179.647 176.870 0.037 0.000 1.083 12 L CA 1.244 56.161 54.840 0.128 0.000 0.752 12 L CB -1.546 40.495 42.059 -0.030 0.000 0.899 12 L HN 0.382 nan 8.230 nan 0.000 0.433 13 G N -0.356 108.450 108.800 0.009 0.000 2.414 13 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 13 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 13 G C 1.735 176.668 174.900 0.054 0.000 1.188 13 G CA 0.428 45.540 45.100 0.021 0.000 0.783 13 G HN 0.206 nan 8.290 nan 0.000 0.537 14 R N -0.781 119.750 120.500 0.051 0.000 2.096 14 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 14 R C 2.615 179.008 176.300 0.154 0.000 1.127 14 R CA 1.237 57.433 56.100 0.159 0.000 0.968 14 R CB -0.782 29.567 30.300 0.082 0.000 0.861 14 R HN 0.445 nan 8.270 nan 0.000 0.440 15 c N 0.560 119.146 118.600 -0.024 0.000 2.436 15 c HA -0.104 4.466 4.570 -0.000 0.000 0.277 15 c C 2.503 176.633 174.090 0.067 0.000 1.241 15 c CA 1.068 57.371 56.329 -0.043 0.000 1.721 15 c CB -0.599 41.850 42.510 -0.102 0.000 2.043 15 c HN 0.394 nan 8.230 nan 0.000 0.472 16 K N 0.822 121.260 120.400 0.064 0.000 2.063 16 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 16 K C 1.773 178.412 176.600 0.066 0.000 1.048 16 K CA 2.396 58.721 56.287 0.064 0.000 0.928 16 K CB -0.603 31.924 32.500 0.046 0.000 0.713 16 K HN 0.631 nan 8.250 nan 0.000 0.442 17 D N -0.905 119.542 120.400 0.079 0.000 2.123 17 D HA -0.227 4.413 4.640 -0.000 0.000 0.196 17 D C 1.785 178.089 176.300 0.006 0.000 0.992 17 D CA 1.250 55.285 54.000 0.057 0.000 0.833 17 D CB -0.251 40.618 40.800 0.115 0.000 0.954 17 D HN 0.348 nan 8.370 nan 0.000 0.455 18 Y N 1.355 121.587 120.300 -0.114 0.000 2.089 18 Y HA -0.147 4.403 4.550 -0.000 0.000 0.282 18 Y C 2.395 178.234 175.900 -0.101 0.000 1.139 18 Y CA 2.442 60.413 58.100 -0.216 0.000 1.123 18 Y CB -0.637 37.672 38.460 -0.252 0.000 0.980 18 Y HN 0.048 nan 8.280 nan 0.000 0.493 19 E N -0.110 120.228 120.200 0.230 0.000 2.068 19 E HA -0.276 4.074 4.350 -0.000 0.000 0.207 19 E C 1.918 178.544 176.600 0.044 0.000 1.032 19 E CA 2.400 58.889 56.400 0.149 0.000 0.839 19 E CB -0.327 29.434 29.700 0.102 0.000 0.758 19 E HN 0.473 nan 8.360 nan 0.000 0.457 20 I N 0.214 120.791 120.570 0.012 0.000 2.617 20 I HA -0.098 4.072 4.170 -0.000 0.000 0.256 20 I C 2.348 178.429 176.117 -0.060 0.000 1.167 20 I CA 1.740 63.029 61.300 -0.017 0.000 1.469 20 I CB -0.832 37.163 38.000 -0.008 0.000 1.098 20 I HN 0.372 nan 8.210 nan 0.000 0.436 21 T N -3.856 110.632 114.554 -0.110 0.000 3.130 21 T HA 0.224 4.574 4.350 -0.000 0.000 0.288 21 T C 1.611 176.147 174.700 -0.272 0.000 0.936 21 T CA -0.389 61.618 62.100 -0.154 0.000 0.897 21 T CB 0.510 69.308 68.868 -0.117 0.000 1.178 21 T HN -0.082 nan 8.240 nan 0.000 0.543 22 R N 0.933 121.173 120.500 -0.435 0.000 2.048 22 R HA 0.260 4.600 4.340 -0.000 0.000 0.224 22 R C 0.141 175.987 176.300 -0.757 0.000 1.163 22 R CA 1.102 56.789 56.100 -0.690 0.000 0.956 22 R CB -0.629 29.034 30.300 -1.061 0.000 0.849 22 R HN 0.499 nan 8.270 nan 0.000 0.435 23 Y N 0.791 120.759 120.300 -0.553 0.000 2.634 23 Y HA 0.293 4.843 4.550 -0.000 0.000 0.292 23 Y C 1.409 177.199 175.900 -0.183 0.000 0.996 23 Y CA -0.361 57.566 58.100 -0.290 0.000 1.165 23 Y CB -0.193 38.136 38.460 -0.217 0.000 1.194 23 Y HN -0.108 nan 8.280 nan 0.000 0.585 24 L N -0.333 120.832 121.223 -0.096 0.000 2.085 24 L HA -0.328 4.012 4.340 -0.000 0.000 0.218 24 L C 1.399 178.263 176.870 -0.010 0.000 1.080 24 L CA 1.738 56.547 54.840 -0.050 0.000 0.776 24 L CB -0.048 41.967 42.059 -0.073 0.000 0.891 24 L HN 0.370 nan 8.230 nan 0.000 0.437 25 D N -0.939 119.454 120.400 -0.011 0.000 2.346 25 D HA 0.032 4.672 4.640 -0.000 0.000 0.206 25 D C 2.039 178.356 176.300 0.028 0.000 1.001 25 D CA 0.704 54.706 54.000 0.003 0.000 0.871 25 D CB 0.409 41.200 40.800 -0.015 0.000 0.943 25 D HN 0.297 nan 8.370 nan 0.000 0.518 26 I N 0.004 120.616 120.570 0.070 0.000 2.628 26 I HA 0.036 4.206 4.170 -0.000 0.000 0.255 26 I C 0.839 177.001 176.117 0.075 0.000 1.119 26 I CA 0.585 61.936 61.300 0.084 0.000 1.448 26 I CB 0.244 38.337 38.000 0.156 0.000 1.133 26 I HN -0.196 nan 8.210 nan 0.000 0.438 27 L N 0.495 121.777 121.223 0.099 0.000 2.370 27 L HA 0.485 4.825 4.340 -0.000 0.000 0.266 27 L C -2.458 174.468 176.870 0.094 0.000 1.002 27 L CA -1.959 52.934 54.840 0.088 0.000 0.818 27 L CB 1.738 43.857 42.059 0.099 0.000 1.325 27 L HN -0.197 nan 8.230 nan 0.000 0.418 28 P HA 0.201 nan 4.420 nan 0.000 0.272 28 P C -0.980 176.379 177.300 0.098 0.000 1.230 28 P CA -0.588 62.554 63.100 0.070 0.000 0.788 28 P CB 0.478 32.210 31.700 0.053 0.000 0.949 29 R N 0.698 121.248 120.500 0.082 0.000 2.531 29 R HA 0.405 4.745 4.340 -0.000 0.000 0.273 29 R C -0.146 176.196 176.300 0.069 0.000 1.070 29 R CA -0.903 55.256 56.100 0.097 0.000 1.112 29 R CB 0.296 30.640 30.300 0.073 0.000 1.049 29 R HN 0.277 nan 8.270 nan 0.000 0.508 30 V N 2.072 122.022 119.914 0.060 0.000 2.904 30 V HA 0.139 4.259 4.120 -0.000 0.000 0.305 30 V C 1.838 177.952 176.094 0.032 0.000 1.067 30 V CA -0.115 62.202 62.300 0.028 0.000 1.044 30 V CB 1.524 33.342 31.823 -0.008 0.000 1.050 30 V HN 0.742 nan 8.190 nan 0.000 0.475 31 R N 1.985 122.500 120.500 0.025 0.000 2.062 31 R HA 0.008 4.348 4.340 -0.000 0.000 0.229 31 R C 0.958 177.279 176.300 0.034 0.000 1.128 31 R CA 1.079 57.197 56.100 0.029 0.000 0.960 31 R CB -0.081 30.234 30.300 0.025 0.000 0.855 31 R HN 0.793 nan 8.270 nan 0.000 0.432 32 S N 1.561 117.282 115.700 0.034 0.000 2.579 32 S HA 0.008 4.478 4.470 -0.000 0.000 0.275 32 S C -0.320 174.320 174.600 0.066 0.000 1.345 32 S CA -0.443 57.788 58.200 0.051 0.000 1.031 32 S CB 0.839 64.071 63.200 0.055 0.000 0.892 32 S HN 0.395 nan 8.310 nan 0.000 0.529 33 D N -0.071 120.376 120.400 0.079 0.000 2.387 33 D HA 0.141 4.781 4.640 -0.000 0.000 0.251 33 D C 0.766 177.147 176.300 0.135 0.000 1.141 33 D CA -0.701 53.353 54.000 0.090 0.000 0.987 33 D CB 0.838 41.684 40.800 0.076 0.000 1.116 33 D HN 0.426 nan 8.370 nan 0.000 0.491 34 c N 0.198 118.887 118.600 0.147 0.000 2.413 34 c HA -0.142 4.428 4.570 -0.000 0.000 0.276 34 c C 3.043 177.306 174.090 0.288 0.000 1.248 34 c CA 1.104 57.571 56.329 0.230 0.000 1.742 34 c CB -1.255 41.364 42.510 0.183 0.000 2.017 34 c HN 0.679 nan 8.230 nan 0.000 0.481 35 S N 1.047 116.862 115.700 0.192 0.000 2.370 35 S HA -0.156 4.313 4.470 -0.000 0.000 0.226 35 S C 2.174 176.906 174.600 0.220 0.000 1.033 35 S CA 1.468 59.782 58.200 0.190 0.000 1.011 35 S CB -0.517 62.752 63.200 0.114 0.000 0.852 35 S HN 0.741 nan 8.310 nan 0.000 0.457 36 A N 1.490 124.417 122.820 0.178 0.000 1.877 36 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 36 A C 2.139 179.848 177.584 0.209 0.000 1.186 36 A CA 1.156 53.286 52.037 0.155 0.000 0.620 36 A CB -0.764 18.306 19.000 0.117 0.000 0.822 36 A HN 0.445 nan 8.150 nan 0.000 0.443 37 L N -1.592 119.808 121.223 0.294 0.000 2.083 37 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 37 L C 2.611 179.766 176.870 0.475 0.000 1.083 37 L CA 1.442 56.558 54.840 0.460 0.000 0.752 37 L CB -0.460 41.927 42.059 0.547 0.000 0.899 37 L HN 0.805 nan 8.230 nan 0.000 0.433 38 W N 1.640 122.998 121.300 0.097 0.000 2.355 38 W HA -0.232 4.428 4.660 -0.000 0.000 0.309 38 W C 2.279 178.719 176.519 -0.132 0.000 1.206 38 W CA 1.430 58.569 57.345 -0.344 0.000 1.284 38 W CB -0.023 29.219 29.460 -0.363 0.000 1.145 38 W HN 0.083 nan 8.180 nan 0.000 0.502 39 K N 0.176 120.515 120.400 -0.102 0.000 2.032 39 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 39 K C 1.592 178.097 176.600 -0.158 0.000 1.048 39 K CA 2.068 58.256 56.287 -0.165 0.000 0.927 39 K CB -0.478 32.023 32.500 0.002 0.000 0.712 39 K HN 0.014 nan 8.250 nan 0.000 0.441 40 D N 0.075 120.480 120.400 0.008 0.000 2.144 40 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 40 D C 1.697 178.019 176.300 0.037 0.000 0.984 40 D CA 0.993 55.046 54.000 0.087 0.000 0.834 40 D CB -0.109 40.847 40.800 0.261 0.000 0.955 40 D HN 0.111 nan 8.370 nan 0.000 0.465 41 F N 0.282 120.086 119.950 -0.244 0.000 2.206 41 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 41 F C 1.977 177.448 175.800 -0.548 0.000 1.090 41 F CA 0.657 58.344 58.000 -0.521 0.000 1.323 41 F CB -0.252 38.167 39.000 -0.968 0.000 1.028 41 F HN -0.199 nan 8.300 nan 0.000 0.492 42 F N 2.402 121.633 119.950 -1.198 0.000 2.098 42 F HA -0.092 4.435 4.527 -0.000 0.000 0.294 42 F C 2.599 177.680 175.800 -1.199 0.000 1.107 42 F CA 2.115 59.196 58.000 -1.531 0.000 1.234 42 F CB -0.842 37.254 39.000 -1.506 0.000 1.002 42 F HN 0.048 nan 8.300 nan 0.000 0.472 43 K N 0.494 120.497 120.400 -0.662 0.000 2.160 43 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 43 K C 2.070 178.317 176.600 -0.588 0.000 1.047 43 K CA 1.501 57.469 56.287 -0.531 0.000 0.930 43 K CB -0.972 31.372 32.500 -0.260 0.000 0.720 43 K HN 0.223 nan 8.250 nan 0.000 0.450 44 A N 1.418 123.872 122.820 -0.609 0.000 1.948 44 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 44 A C 1.812 179.059 177.584 -0.563 0.000 1.177 44 A CA 1.707 53.375 52.037 -0.616 0.000 0.636 44 A CB -0.654 17.799 19.000 -0.912 0.000 0.815 44 A HN 0.720 nan 8.150 nan 0.000 0.449 45 F N -1.503 118.052 119.950 -0.658 0.000 2.817 45 F HA 0.343 4.870 4.527 -0.000 0.000 0.333 45 F C 0.666 176.175 175.800 -0.485 0.000 1.085 45 F CA -0.206 57.519 58.000 -0.459 0.000 1.170 45 F CB -0.529 38.313 39.000 -0.265 0.000 1.066 45 F HN 0.059 nan 8.300 nan 0.000 0.564 46 S N 0.421 115.259 115.700 -1.437 0.000 2.564 46 S HA 0.313 4.783 4.470 -0.000 0.000 0.278 46 S C 0.101 174.321 174.600 -0.634 0.000 1.333 46 S CA -0.145 57.227 58.200 -1.381 0.000 1.048 46 S CB 0.046 61.816 63.200 -2.383 0.000 0.900 46 S HN 0.375 nan 8.310 nan 0.000 0.505 47 F N -1.142 118.636 119.950 -0.287 0.000 2.973 47 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 47 F C 0.565 176.297 175.800 -0.114 0.000 0.737 47 F CA 1.190 59.102 58.000 -0.147 0.000 1.151 47 F CB -2.195 36.716 39.000 -0.148 0.000 1.440 47 F HN 0.643 nan 8.300 nan 0.000 0.367 48 K N -0.209 120.178 120.400 -0.022 0.000 2.258 48 K HA 0.469 4.789 4.320 -0.000 0.000 0.236 48 K C 0.299 176.905 176.600 0.010 0.000 1.008 48 K CA -1.216 55.066 56.287 -0.008 0.000 0.869 48 K CB 0.863 33.336 32.500 -0.046 0.000 1.171 48 K HN -0.153 nan 8.250 nan 0.000 0.447 49 N N 2.256 120.963 118.700 0.013 0.000 2.525 49 N HA 0.069 4.809 4.740 -0.000 0.000 0.271 49 N C -1.696 173.827 175.510 0.022 0.000 1.194 49 N CA -1.494 51.567 53.050 0.019 0.000 0.964 49 N CB 0.698 39.193 38.487 0.013 0.000 1.126 49 N HN 0.366 nan 8.380 nan 0.000 0.452 50 P HA -0.152 nan 4.420 nan 0.000 0.218 50 P C 0.495 177.797 177.300 0.003 0.000 1.152 50 P CA 1.455 64.567 63.100 0.021 0.000 0.857 50 P CB 0.182 31.889 31.700 0.011 0.000 0.787 51 c N -0.298 118.301 118.600 -0.002 0.000 2.625 51 c HA 0.202 4.772 4.570 -0.000 0.000 0.285 51 c C 1.146 175.233 174.090 -0.005 0.000 1.279 51 c CA -0.399 55.924 56.329 -0.010 0.000 1.698 51 c CB -1.933 40.568 42.510 -0.014 0.000 1.821 51 c HN 0.230 nan 8.230 nan 0.000 0.600 52 D N 1.918 122.318 120.400 0.001 0.000 2.767 52 D HA 0.397 5.037 4.640 -0.000 0.000 0.241 52 D C -0.320 175.976 176.300 -0.007 0.000 1.187 52 D CA 0.520 54.517 54.000 -0.005 0.000 0.999 52 D CB -0.178 40.618 40.800 -0.007 0.000 1.042 52 D HN 0.425 nan 8.370 nan 0.000 0.510 53 L N 0.764 121.990 121.223 0.004 0.000 2.479 53 L HA 0.512 4.852 4.340 -0.000 0.000 0.255 53 L C -0.501 176.386 176.870 0.028 0.000 1.026 53 L CA -1.003 53.845 54.840 0.012 0.000 0.842 53 L CB 2.444 44.537 42.059 0.058 0.000 1.444 53 L HN 0.004 nan 8.230 nan 0.000 0.409 54 D N 0.017 120.440 120.400 0.038 0.000 2.626 54 D HA 0.192 4.832 4.640 -0.000 0.000 0.278 54 D C 0.445 176.789 176.300 0.074 0.000 1.211 54 D CA -0.644 53.383 54.000 0.045 0.000 0.903 54 D CB 1.437 42.250 40.800 0.021 0.000 1.408 54 D HN 0.218 nan 8.370 nan 0.000 0.454 55 L N 0.365 121.623 121.223 0.058 0.000 2.270 55 L HA -0.095 4.245 4.340 -0.000 0.000 0.217 55 L C 2.208 179.124 176.870 0.076 0.000 1.107 55 L CA 2.401 57.272 54.840 0.052 0.000 0.772 55 L CB -1.588 40.485 42.059 0.023 0.000 0.902 55 L HN 0.807 nan 8.230 nan 0.000 0.439 56 G N -2.299 106.538 108.800 0.063 0.000 2.744 56 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.211 56 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.211 56 G C 1.647 176.588 174.900 0.067 0.000 1.146 56 G CA 0.533 45.670 45.100 0.062 0.000 0.787 56 G HN 0.357 nan 8.290 nan 0.000 0.534 57 S N 0.353 116.072 115.700 0.032 0.000 2.381 57 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 57 S C 1.500 176.013 174.600 -0.144 0.000 1.052 57 S CA 1.307 59.439 58.200 -0.113 0.000 1.068 57 S CB -0.394 62.666 63.200 -0.233 0.000 0.918 57 S HN 0.543 nan 8.310 nan 0.000 0.448 58 Y N 1.161 121.599 120.300 0.228 0.000 2.532 58 Y HA 0.315 4.865 4.550 -0.000 0.000 0.283 58 Y C 1.676 177.814 175.900 0.397 0.000 1.181 58 Y CA -0.464 57.845 58.100 0.349 0.000 1.256 58 Y CB -0.138 38.666 38.460 0.575 0.000 1.112 58 Y HN 0.132 nan 8.280 nan 0.000 0.521 59 K N 0.687 121.292 120.400 0.343 0.000 2.032 59 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 59 K C 1.138 177.871 176.600 0.222 0.000 1.048 59 K CA 2.209 58.652 56.287 0.259 0.000 0.927 59 K CB 0.020 32.597 32.500 0.129 0.000 0.712 59 K HN 0.216 nan 8.250 nan 0.000 0.441 60 D N 0.066 120.568 120.400 0.171 0.000 2.097 60 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 60 D C 1.677 178.071 176.300 0.157 0.000 0.989 60 D CA 0.944 55.022 54.000 0.129 0.000 0.827 60 D CB -0.354 40.499 40.800 0.089 0.000 0.966 60 D HN 0.211 nan 8.370 nan 0.000 0.456 61 F N 1.015 121.011 119.950 0.077 0.000 2.069 61 F HA -0.234 4.292 4.527 -0.000 0.000 0.298 61 F C 2.042 177.796 175.800 -0.077 0.000 1.113 61 F CA 1.338 59.348 58.000 0.017 0.000 1.214 61 F CB -0.686 38.350 39.000 0.060 0.000 0.978 61 F HN -0.163 nan 8.300 nan 0.000 0.474 62 F N 0.603 120.539 119.950 -0.025 0.000 2.269 62 F HA -0.163 4.365 4.527 0.000 0.000 0.301 62 F C 2.515 178.219 175.800 -0.160 0.000 1.082 62 F CA 1.729 59.605 58.000 -0.206 0.000 1.360 62 F CB -1.403 37.565 39.000 -0.054 0.000 1.041 62 F HN -0.042 nan 8.300 nan 0.000 0.512 63 T N -1.325 113.265 114.554 0.060 0.000 2.737 63 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 63 T C 2.221 176.905 174.700 -0.027 0.000 1.038 63 T CA 1.725 63.845 62.100 0.034 0.000 1.144 63 T CB -0.357 68.538 68.868 0.045 0.000 0.866 63 T HN 0.169 nan 8.240 nan 0.000 0.434 64 S N 1.203 116.855 115.700 -0.079 0.000 2.428 64 S HA 0.139 4.609 4.470 -0.000 0.000 0.230 64 S C 2.233 176.738 174.600 -0.158 0.000 1.014 64 S CA 0.728 58.877 58.200 -0.085 0.000 0.957 64 S CB -0.175 62.997 63.200 -0.047 0.000 0.784 64 S HN 0.549 nan 8.310 nan 0.000 0.499 65 A N 0.314 122.933 122.820 -0.335 0.000 2.267 65 A HA 0.275 4.595 4.320 -0.000 0.000 0.213 65 A C 0.920 178.402 177.584 -0.170 0.000 1.192 65 A CA -0.068 51.752 52.037 -0.362 0.000 0.851 65 A CB -0.038 18.474 19.000 -0.815 0.000 0.881 65 A HN 0.318 nan 8.150 nan 0.000 0.494 66 Q N 1.267 121.026 119.800 -0.069 0.000 2.313 66 Q HA 0.340 4.680 4.340 -0.000 0.000 0.266 66 Q C -0.424 175.593 176.000 0.029 0.000 0.989 66 Q CA 0.700 56.520 55.803 0.030 0.000 0.890 66 Q CB 0.284 29.070 28.738 0.080 0.000 1.200 66 Q HN 0.607 nan 8.270 nan 0.000 0.396 67 Q N 1.958 121.789 119.800 0.052 0.000 2.248 67 Q HA 0.368 4.708 4.340 -0.000 0.000 0.263 67 Q C -0.748 175.287 176.000 0.058 0.000 1.007 67 Q CA -0.782 55.052 55.803 0.051 0.000 0.877 67 Q CB 1.573 30.347 28.738 0.060 0.000 1.315 67 Q HN 0.549 nan 8.270 nan 0.000 0.454 68 Q N 1.372 121.199 119.800 0.045 0.000 2.304 68 Q HA 0.233 4.573 4.340 -0.000 0.000 0.260 68 Q C -0.799 175.218 176.000 0.028 0.000 0.965 68 Q CA 0.085 55.906 55.803 0.031 0.000 0.898 68 Q CB 0.545 29.297 28.738 0.023 0.000 1.196 68 Q HN 0.378 nan 8.270 nan 0.000 0.402 69 L N 4.873 126.100 121.223 0.007 0.000 2.307 69 L HA 0.422 4.762 4.340 -0.000 0.000 0.282 69 L C -1.879 174.981 176.870 -0.017 0.000 1.051 69 L CA -2.367 52.472 54.840 -0.002 0.000 0.804 69 L CB 0.651 42.679 42.059 -0.052 0.000 1.197 69 L HN 0.412 nan 8.230 nan 0.000 0.431 70 P HA -0.045 nan 4.420 nan 0.000 0.263 70 P C -0.626 176.661 177.300 -0.022 0.000 1.195 70 P CA -0.187 62.908 63.100 -0.009 0.000 0.762 70 P CB 0.640 32.340 31.700 -0.001 0.000 0.799 71 K N 3.961 124.349 120.400 -0.020 0.000 2.504 71 K HA -0.120 4.200 4.320 -0.000 0.000 0.278 71 K C 0.878 177.468 176.600 -0.016 0.000 1.025 71 K CA 0.445 56.719 56.287 -0.022 0.000 1.093 71 K CB -0.268 32.223 32.500 -0.015 0.000 0.873 71 K HN 0.431 nan 8.250 nan 0.000 0.483 72 N N 2.178 120.869 118.700 -0.015 0.000 2.936 72 N HA -0.182 4.558 4.740 -0.000 0.000 0.236 72 N C -0.320 175.220 175.510 0.050 0.000 0.930 72 N CA 1.166 54.222 53.050 0.011 0.000 0.966 72 N CB -0.582 37.912 38.487 0.012 0.000 1.090 72 N HN 0.583 nan 8.380 nan 0.000 0.592 73 K N 0.783 121.201 120.400 0.030 0.000 2.374 73 K HA 0.288 4.608 4.320 -0.000 0.000 0.196 73 K C 0.298 176.961 176.600 0.105 0.000 1.023 73 K CA 0.065 56.401 56.287 0.082 0.000 1.103 73 K CB 0.635 33.144 32.500 0.016 0.000 0.848 73 K HN 0.082 nan 8.250 nan 0.000 0.528 74 V N 2.496 122.397 119.914 -0.020 0.000 2.530 74 V HA 0.265 4.385 4.120 -0.000 0.000 0.282 74 V C 0.197 176.141 176.094 -0.250 0.000 1.048 74 V CA -0.278 61.912 62.300 -0.183 0.000 0.997 74 V CB 1.092 32.654 31.823 -0.435 0.000 0.987 74 V HN 0.198 nan 8.190 nan 0.000 0.477 75 M N 5.489 124.934 119.600 -0.259 0.000 2.465 75 M HA 0.675 5.155 4.480 -0.000 0.000 0.316 75 M C -2.005 174.145 176.300 -0.251 0.000 1.121 75 M CA -0.323 54.822 55.300 -0.258 0.000 0.934 75 M CB 1.928 34.410 32.600 -0.196 0.000 1.692 75 M HN 0.474 nan 8.290 nan 0.000 0.444 76 F N 3.392 123.482 119.950 0.232 0.000 2.561 76 F HA 0.796 5.323 4.527 0.000 0.000 0.321 76 F C -0.716 175.303 175.800 0.365 0.000 1.065 76 F CA -0.354 57.805 58.000 0.265 0.000 0.934 76 F CB 1.571 40.696 39.000 0.208 0.000 1.215 76 F HN 0.625 nan 8.300 nan 0.000 0.471 77 W N -0.545 121.016 121.300 0.435 0.000 3.075 77 W HA 0.783 5.443 4.660 -0.000 0.000 0.334 77 W C -1.916 174.789 176.519 0.310 0.000 1.243 77 W CA -1.334 56.162 57.345 0.251 0.000 1.170 77 W CB 1.379 30.877 29.460 0.062 0.000 1.452 77 W HN 0.360 nan 8.180 nan 0.000 0.572 78 S N 0.261 116.181 115.700 0.367 0.000 2.677 78 S HA 0.497 4.967 4.470 -0.000 0.000 0.283 78 S C 0.382 175.168 174.600 0.310 0.000 1.159 78 S CA 0.047 58.403 58.200 0.260 0.000 1.001 78 S CB 1.233 64.549 63.200 0.193 0.000 1.032 78 S HN 1.431 nan 8.310 nan 0.000 0.487 79 G N 1.598 110.625 108.800 0.379 0.000 2.361 79 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.294 79 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.294 79 G C 0.346 175.381 174.900 0.224 0.000 1.004 79 G CA 0.773 46.036 45.100 0.273 0.000 0.870 79 G HN 1.656 nan 8.290 nan 0.000 0.510 80 V N -4.660 115.432 119.914 0.297 0.000 3.028 80 V HA 0.438 4.558 4.120 -0.000 0.000 0.418 80 V C 1.220 177.295 176.094 -0.031 0.000 1.433 80 V CA 0.027 62.392 62.300 0.109 0.000 1.543 80 V CB -0.905 30.952 31.823 0.057 0.000 1.329 80 V HN 0.375 nan 8.190 nan 0.000 0.646 81 Y N 2.126 122.256 120.300 -0.284 0.000 2.030 81 Y HA -0.270 4.280 4.550 -0.000 0.000 0.272 81 Y C 2.119 177.818 175.900 -0.335 0.000 1.185 81 Y CA 2.777 60.447 58.100 -0.717 0.000 1.120 81 Y CB -0.036 38.057 38.460 -0.612 0.000 0.955 81 Y HN 0.457 nan 8.280 nan 0.000 0.495 82 D N -0.255 120.217 120.400 0.120 0.000 2.104 82 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 82 D C 1.919 178.221 176.300 0.004 0.000 0.994 82 D CA 1.923 55.975 54.000 0.086 0.000 0.830 82 D CB -0.255 40.583 40.800 0.063 0.000 0.959 82 D HN 0.499 nan 8.370 nan 0.000 0.452 83 E N 1.129 121.316 120.200 -0.022 0.000 2.072 83 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 83 E C 2.068 178.644 176.600 -0.040 0.000 0.985 83 E CA 1.055 57.440 56.400 -0.024 0.000 0.801 83 E CB -0.360 29.316 29.700 -0.039 0.000 0.750 83 E HN 0.241 nan 8.360 nan 0.000 0.452 84 A N 0.603 123.342 122.820 -0.137 0.000 1.877 84 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 84 A C 1.757 179.171 177.584 -0.283 0.000 1.186 84 A CA 1.898 53.808 52.037 -0.210 0.000 0.620 84 A CB -0.838 17.923 19.000 -0.398 0.000 0.822 84 A HN 0.296 nan 8.150 nan 0.000 0.443 85 H N -0.034 118.816 119.070 -0.367 0.000 2.389 85 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 85 H C 1.636 176.919 175.328 -0.075 0.000 1.081 85 H CA 1.459 57.346 56.048 -0.269 0.000 1.345 85 H CB -0.033 29.473 29.762 -0.427 0.000 1.393 85 H HN 0.446 nan 8.280 nan 0.000 0.520 86 D N -0.340 120.101 120.400 0.067 0.000 2.117 86 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 86 D C 1.863 178.246 176.300 0.137 0.000 0.987 86 D CA 1.003 55.058 54.000 0.092 0.000 0.829 86 D CB -0.373 40.479 40.800 0.086 0.000 0.961 86 D HN 0.353 nan 8.370 nan 0.000 0.460 87 Y N 1.754 122.058 120.300 0.006 0.000 2.200 87 Y HA -0.112 4.439 4.550 0.000 0.000 0.290 87 Y C 2.265 178.228 175.900 0.104 0.000 1.137 87 Y CA 1.265 59.396 58.100 0.052 0.000 1.163 87 Y CB -0.567 37.920 38.460 0.044 0.000 0.988 87 Y HN -0.070 nan 8.280 nan 0.000 0.518 88 A N 0.167 123.027 122.820 0.066 0.000 2.024 88 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 88 A C 1.344 178.920 177.584 -0.013 0.000 1.164 88 A CA 1.276 53.343 52.037 0.049 0.000 0.643 88 A CB -0.935 18.064 19.000 -0.002 0.000 0.806 88 A HN 0.721 nan 8.150 nan 0.000 0.451 89 N N -1.089 117.616 118.700 0.008 0.000 2.727 89 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 89 N C -0.597 174.941 175.510 0.047 0.000 1.040 89 N CA 0.493 53.552 53.050 0.015 0.000 0.712 89 N CB -1.399 37.066 38.487 -0.037 0.000 0.912 89 N HN 0.466 nan 8.380 nan 0.000 0.545 90 T N -0.829 113.790 114.554 0.107 0.000 3.704 90 T HA -0.134 4.216 4.350 -0.000 0.000 0.388 90 T C 1.250 176.095 174.700 0.242 0.000 0.763 90 T CA 1.669 63.886 62.100 0.194 0.000 2.005 90 T CB -1.876 67.066 68.868 0.123 0.000 1.752 90 T HN 1.211 nan 8.240 nan 0.000 0.747 91 G N 0.465 109.388 108.800 0.205 0.000 2.220 91 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.269 91 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.269 91 G C 0.993 175.934 174.900 0.069 0.000 0.977 91 G CA 1.101 46.307 45.100 0.175 0.000 0.634 91 G HN 0.682 nan 8.290 nan 0.000 0.539 92 R N -0.022 120.489 120.500 0.019 0.000 2.075 92 R HA 0.090 4.430 4.340 -0.000 0.000 0.232 92 R C 2.546 178.761 176.300 -0.143 0.000 1.126 92 R CA 1.717 57.787 56.100 -0.051 0.000 0.963 92 R CB -0.149 30.117 30.300 -0.056 0.000 0.858 92 R HN 0.472 nan 8.270 nan 0.000 0.435 93 K N -1.649 118.620 120.400 -0.218 0.000 2.172 93 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 93 K C -0.431 175.777 176.600 -0.654 0.000 1.040 93 K CA 0.625 56.620 56.287 -0.488 0.000 0.974 93 K CB 0.528 32.655 32.500 -0.621 0.000 0.857 93 K HN -0.079 nan 8.250 nan 0.000 0.464 94 Y N -0.028 120.195 120.300 -0.129 0.000 2.588 94 Y HA 0.331 4.881 4.550 0.000 0.000 0.343 94 Y C -0.343 175.527 175.900 -0.051 0.000 1.065 94 Y CA -1.570 56.477 58.100 -0.088 0.000 1.038 94 Y CB 1.278 39.682 38.460 -0.093 0.000 1.297 94 Y HN -0.036 nan 8.280 nan 0.000 0.467 95 I N -0.237 120.425 120.570 0.154 0.000 2.676 95 I HA 0.933 5.103 4.170 -0.000 0.000 0.309 95 I C -0.268 175.921 176.117 0.120 0.000 0.990 95 I CA -0.475 60.887 61.300 0.104 0.000 1.168 95 I CB 2.148 40.195 38.000 0.078 0.000 1.343 95 I HN 0.681 nan 8.210 nan 0.000 0.482 96 T N 1.738 116.341 114.554 0.082 0.000 2.907 96 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 96 T C 0.623 175.287 174.700 -0.059 0.000 1.066 96 T CA -0.765 61.374 62.100 0.065 0.000 1.012 96 T CB 1.578 70.408 68.868 -0.064 0.000 1.184 96 T HN 0.735 nan 8.240 nan 0.000 0.522 97 L N 0.765 121.800 121.223 -0.314 0.000 2.081 97 L HA -0.023 4.317 4.340 -0.000 0.000 0.212 97 L C 2.146 179.025 176.870 0.015 0.000 1.080 97 L CA 2.016 56.539 54.840 -0.527 0.000 0.754 97 L CB -1.169 40.722 42.059 -0.280 0.000 0.893 97 L HN 0.793 nan 8.230 nan 0.000 0.433 98 E N -0.304 120.024 120.200 0.214 0.000 2.409 98 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 98 E C 1.604 178.379 176.600 0.291 0.000 1.024 98 E CA 0.921 57.502 56.400 0.302 0.000 0.861 98 E CB -0.267 29.629 29.700 0.327 0.000 0.788 98 E HN 0.596 nan 8.360 nan 0.000 0.521 99 D N -0.216 120.278 120.400 0.156 0.000 2.346 99 D HA -0.021 4.618 4.640 -0.000 0.000 0.206 99 D C 0.689 176.892 176.300 -0.161 0.000 1.001 99 D CA 0.543 54.524 54.000 -0.032 0.000 0.871 99 D CB 0.206 40.897 40.800 -0.182 0.000 0.943 99 D HN 0.240 nan 8.370 nan 0.000 0.518 100 T N -0.964 113.591 114.554 0.001 0.000 2.849 100 T HA 0.125 4.475 4.350 -0.000 0.000 0.284 100 T C 1.430 176.063 174.700 -0.113 0.000 1.004 100 T CA -0.768 61.328 62.100 -0.006 0.000 1.021 100 T CB 1.796 70.699 68.868 0.057 0.000 1.013 100 T HN -0.199 nan 8.240 nan 0.000 0.527 101 L N 2.141 123.109 121.223 -0.425 0.000 1.978 101 L HA 0.059 4.399 4.340 -0.000 0.000 0.218 101 L C -0.869 175.834 176.870 -0.278 0.000 1.075 101 L CA 2.193 56.561 54.840 -0.785 0.000 0.767 101 L CB -1.783 39.906 42.059 -0.618 0.000 0.890 101 L HN 0.582 nan 8.230 nan 0.000 0.434 102 P HA -0.092 nan 4.420 nan 0.000 0.215 102 P C 1.601 179.056 177.300 0.258 0.000 1.153 102 P CA 1.843 65.015 63.100 0.120 0.000 0.853 102 P CB -0.403 31.403 31.700 0.176 0.000 0.788 103 G N -1.508 107.471 108.800 0.299 0.000 2.402 103 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 103 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 103 G C 1.592 176.765 174.900 0.454 0.000 1.162 103 G CA 0.472 45.879 45.100 0.511 0.000 0.777 103 G HN 0.230 nan 8.290 nan 0.000 0.539 104 Y N 0.899 121.314 120.300 0.192 0.000 2.181 104 Y HA -0.073 4.477 4.550 -0.000 0.000 0.288 104 Y C 2.912 178.880 175.900 0.115 0.000 1.146 104 Y CA 1.840 60.063 58.100 0.204 0.000 1.164 104 Y CB -0.077 38.561 38.460 0.297 0.000 0.982 104 Y HN 0.124 nan 8.280 nan 0.000 0.515 105 M N -0.855 118.849 119.600 0.172 0.000 2.067 105 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 105 M C 1.286 177.520 176.300 -0.110 0.000 1.069 105 M CA 1.298 56.544 55.300 -0.089 0.000 1.117 105 M CB -0.241 32.110 32.600 -0.416 0.000 1.334 105 M HN 0.215 nan 8.290 nan 0.000 0.407 106 L N -0.217 121.018 121.223 0.021 0.000 2.592 106 L HA 0.125 4.465 4.340 -0.000 0.000 0.227 106 L C 0.390 177.548 176.870 0.479 0.000 1.127 106 L CA 0.170 55.064 54.840 0.090 0.000 0.884 106 L CB -1.979 39.974 42.059 -0.177 0.000 1.065 106 L HN 0.239 nan 8.230 nan 0.000 0.457 107 N N 0.682 119.643 118.700 0.436 0.000 2.365 107 N HA -0.097 4.643 4.740 -0.000 0.000 0.265 107 N C 0.980 176.622 175.510 0.220 0.000 1.288 107 N CA 0.959 54.235 53.050 0.377 0.000 0.869 107 N CB 0.421 39.025 38.487 0.196 0.000 1.071 107 N HN 0.155 nan 8.380 nan 0.000 0.480 108 S N -0.078 115.740 115.700 0.198 0.000 2.929 108 S HA -0.219 4.251 4.470 -0.000 0.000 0.271 108 S C 0.266 174.975 174.600 0.182 0.000 1.295 108 S CA 0.646 58.910 58.200 0.107 0.000 1.277 108 S CB -1.733 61.480 63.200 0.021 0.000 1.557 108 S HN 0.546 nan 8.310 nan 0.000 0.666 109 L N 1.457 122.873 121.223 0.322 0.000 2.453 109 L HA 0.538 4.878 4.340 -0.000 0.000 0.261 109 L C 0.345 177.479 176.870 0.439 0.000 1.179 109 L CA -0.419 54.646 54.840 0.374 0.000 0.813 109 L CB 0.603 42.889 42.059 0.377 0.000 1.110 109 L HN 0.045 nan 8.230 nan 0.000 0.466 110 V N 1.045 121.186 119.914 0.378 0.000 2.531 110 V HA 0.522 4.642 4.120 -0.000 0.000 0.301 110 V C -0.981 175.314 176.094 0.335 0.000 1.034 110 V CA -0.433 61.976 62.300 0.183 0.000 0.865 110 V CB 1.459 33.337 31.823 0.093 0.000 0.995 110 V HN 0.887 nan 8.190 nan 0.000 0.424 111 W N 4.399 125.689 121.300 -0.015 0.000 3.146 111 W HA 0.788 5.448 4.660 0.000 0.000 0.319 111 W C -1.221 175.198 176.519 -0.165 0.000 1.258 111 W CA -1.091 56.221 57.345 -0.056 0.000 1.189 111 W CB 0.910 30.284 29.460 -0.142 0.000 1.412 111 W HN 0.866 nan 8.180 nan 0.000 0.567 112 c N 0.821 119.457 118.600 0.060 0.000 3.302 112 c HA 0.937 5.507 4.570 -0.000 0.000 0.347 112 c C 0.444 174.703 174.090 0.281 0.000 1.218 112 c CA -0.155 56.167 56.329 -0.011 0.000 1.234 112 c CB 1.242 43.730 42.510 -0.038 0.000 1.551 112 c HN 1.494 nan 8.230 nan 0.000 0.501 113 G N 0.707 109.695 108.800 0.314 0.000 2.547 113 G HA2 0.671 4.631 3.960 -0.000 0.000 0.291 113 G HA3 0.671 4.631 3.960 -0.000 0.000 0.291 113 G C -0.933 174.040 174.900 0.122 0.000 1.211 113 G CA -0.136 45.137 45.100 0.289 0.000 0.950 113 G HN 1.323 nan 8.290 nan 0.000 0.504 114 Q N -1.711 118.119 119.800 0.050 0.000 2.482 114 Q HA 0.438 4.778 4.340 -0.000 0.000 0.286 114 Q C 0.133 176.151 176.000 0.030 0.000 1.007 114 Q CA -1.018 54.803 55.803 0.032 0.000 0.801 114 Q CB 1.853 30.602 28.738 0.018 0.000 1.455 114 Q HN 0.435 nan 8.270 nan 0.000 0.398 115 R N 0.302 120.843 120.500 0.069 0.000 2.127 115 R HA 0.215 4.555 4.340 -0.000 0.000 0.217 115 R C 0.548 176.978 176.300 0.218 0.000 1.074 115 R CA 0.896 57.079 56.100 0.137 0.000 0.991 115 R CB 0.087 30.439 30.300 0.087 0.000 0.895 115 R HN 0.645 nan 8.270 nan 0.000 0.450 116 A N 2.098 125.000 122.820 0.137 0.000 2.407 116 A HA 0.124 4.444 4.320 -0.000 0.000 0.248 116 A C -0.095 177.614 177.584 0.208 0.000 1.082 116 A CA -0.513 51.610 52.037 0.143 0.000 0.785 116 A CB 0.191 19.234 19.000 0.071 0.000 1.020 116 A HN 0.235 nan 8.150 nan 0.000 0.489 117 N N 2.294 121.148 118.700 0.258 0.000 2.395 117 N HA 0.039 4.778 4.740 -0.000 0.000 0.246 117 N C -1.568 174.020 175.510 0.129 0.000 1.246 117 N CA -0.362 52.884 53.050 0.327 0.000 0.879 117 N CB 0.553 39.187 38.487 0.245 0.000 1.098 117 N HN 0.500 nan 8.380 nan 0.000 0.444 118 P HA 0.030 nan 4.420 nan 0.000 0.242 118 P C 0.608 177.966 177.300 0.097 0.000 1.197 118 P CA 0.744 63.973 63.100 0.216 0.000 0.765 118 P CB 0.408 32.215 31.700 0.178 0.000 0.936 119 G N -0.380 108.300 108.800 -0.200 0.000 2.211 119 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.201 119 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.201 119 G C -0.178 174.587 174.900 -0.226 0.000 0.997 119 G CA -0.080 44.461 45.100 -0.931 0.000 0.652 119 G HN 0.455 nan 8.290 nan 0.000 0.500 120 F N -0.542 119.332 119.950 -0.127 0.000 2.631 120 F HA 0.773 5.300 4.527 -0.000 0.000 0.308 120 F C -0.976 174.894 175.800 0.116 0.000 1.097 120 F CA -2.714 55.338 58.000 0.086 0.000 0.952 120 F CB 0.692 39.907 39.000 0.359 0.000 1.307 120 F HN -0.059 nan 8.300 nan 0.000 0.450 121 N N 1.482 120.247 118.700 0.108 0.000 2.472 121 N HA 0.205 4.945 4.740 -0.000 0.000 0.277 121 N C -0.195 175.326 175.510 0.018 0.000 1.081 121 N CA 0.076 53.119 53.050 -0.011 0.000 0.973 121 N CB 1.286 39.801 38.487 0.048 0.000 1.105 121 N HN 0.923 nan 8.380 nan 0.000 0.470 122 E N 1.812 121.963 120.200 -0.082 0.000 2.526 122 E HA 0.107 4.457 4.350 -0.000 0.000 0.208 122 E C 0.550 177.164 176.600 0.023 0.000 0.997 122 E CA 0.054 56.453 56.400 -0.001 0.000 0.961 122 E CB 0.875 30.527 29.700 -0.080 0.000 1.030 122 E HN 0.512 nan 8.360 nan 0.000 0.483 123 K N 0.162 120.567 120.400 0.009 0.000 2.240 123 K HA 0.180 4.500 4.320 -0.000 0.000 0.202 123 K C 0.358 176.975 176.600 0.029 0.000 1.053 123 K CA 0.388 56.685 56.287 0.016 0.000 0.973 123 K CB 1.313 33.815 32.500 0.003 0.000 0.924 123 K HN -0.104 nan 8.250 nan 0.000 0.477 124 V N 0.014 119.946 119.914 0.031 0.000 3.178 124 V HA 0.358 4.478 4.120 -0.000 0.000 0.302 124 V C -1.891 174.225 176.094 0.036 0.000 1.262 124 V CA -0.829 61.490 62.300 0.033 0.000 1.030 124 V CB 2.038 33.874 31.823 0.022 0.000 1.074 124 V HN 0.203 nan 8.190 nan 0.000 0.438 125 c N 5.473 124.091 118.600 0.030 0.000 2.634 125 c HA 0.698 5.268 4.570 -0.000 0.000 0.313 125 c C -2.465 171.632 174.090 0.011 0.000 1.198 125 c CA -0.939 55.399 56.329 0.016 0.000 1.605 125 c CB 2.081 44.588 42.510 -0.004 0.000 2.196 125 c HN 0.862 nan 8.230 nan 0.000 0.486 126 P HA 0.093 nan 4.420 nan 0.000 0.270 126 P C -0.965 176.350 177.300 0.024 0.000 1.223 126 P CA 0.314 63.420 63.100 0.011 0.000 0.785 126 P CB 0.616 32.316 31.700 0.000 0.000 0.923 127 D N 0.196 120.622 120.400 0.042 0.000 2.341 127 D HA 0.029 4.669 4.640 -0.000 0.000 0.245 127 D C 1.181 177.553 176.300 0.121 0.000 1.106 127 D CA -0.411 53.639 54.000 0.084 0.000 0.905 127 D CB 0.210 41.058 40.800 0.079 0.000 1.202 127 D HN 0.219 nan 8.370 nan 0.000 0.426 128 F N 3.022 122.974 119.950 0.003 0.000 2.067 128 F HA -0.360 4.167 4.527 -0.000 0.000 0.295 128 F C 1.926 177.745 175.800 0.032 0.000 1.142 128 F CA 2.141 60.154 58.000 0.021 0.000 1.230 128 F CB -0.329 38.687 39.000 0.027 0.000 0.941 128 F HN 0.443 nan 8.300 nan 0.000 0.518 129 K N -0.210 120.343 120.400 0.255 0.000 2.366 129 K HA -0.160 4.160 4.320 -0.000 0.000 0.202 129 K C 1.771 178.394 176.600 0.038 0.000 1.045 129 K CA 1.780 58.148 56.287 0.135 0.000 0.934 129 K CB -1.231 31.365 32.500 0.161 0.000 0.746 129 K HN 0.399 nan 8.250 nan 0.000 0.470 130 T N 0.032 114.601 114.554 0.024 0.000 2.904 130 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 130 T C 0.988 175.676 174.700 -0.020 0.000 1.059 130 T CA 0.640 62.744 62.100 0.006 0.000 1.137 130 T CB -0.175 68.699 68.868 0.010 0.000 0.879 130 T HN 0.211 nan 8.240 nan 0.000 0.467 131 c N 2.902 121.468 118.600 -0.056 0.000 2.351 131 c HA 0.490 5.060 4.570 -0.000 0.000 0.359 131 c C -1.937 172.106 174.090 -0.078 0.000 1.193 131 c CA -1.895 54.394 56.329 -0.066 0.000 2.270 131 c CB 1.031 43.490 42.510 -0.085 0.000 2.369 131 c HN 0.320 nan 8.230 nan 0.000 0.553 132 P HA 0.101 nan 4.420 nan 0.000 0.272 132 P C 0.796 178.057 177.300 -0.065 0.000 1.223 132 P CA 0.056 63.129 63.100 -0.045 0.000 0.784 132 P CB 0.383 32.068 31.700 -0.025 0.000 0.923 133 V N 0.802 120.684 119.914 -0.053 0.000 2.282 133 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 133 V C 2.548 178.630 176.094 -0.020 0.000 1.057 133 V CA 2.193 64.461 62.300 -0.052 0.000 1.032 133 V CB -2.033 29.785 31.823 -0.009 0.000 0.645 133 V HN 0.622 nan 8.190 nan 0.000 0.447 134 Q N 2.068 121.869 119.800 0.001 0.000 2.248 134 Q HA -0.184 4.156 4.340 -0.000 0.000 0.208 134 Q C 2.045 178.062 176.000 0.028 0.000 0.984 134 Q CA 2.595 58.412 55.803 0.023 0.000 0.875 134 Q CB -0.638 28.112 28.738 0.020 0.000 0.910 134 Q HN 0.679 nan 8.270 nan 0.000 0.433 135 A N 1.625 124.448 122.820 0.005 0.000 1.887 135 A HA -0.033 4.287 4.320 -0.000 0.000 0.212 135 A C 2.280 179.868 177.584 0.006 0.000 1.198 135 A CA 0.879 52.926 52.037 0.018 0.000 0.628 135 A CB -0.483 18.513 19.000 -0.007 0.000 0.847 135 A HN 0.381 nan 8.150 nan 0.000 0.449 136 R N 0.454 120.905 120.500 -0.081 0.000 2.103 136 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 136 R C 0.973 177.243 176.300 -0.050 0.000 1.142 136 R CA 2.075 58.056 56.100 -0.198 0.000 0.960 136 R CB -0.211 29.818 30.300 -0.452 0.000 0.858 136 R HN 0.595 nan 8.270 nan 0.000 0.439 137 E N -0.264 119.965 120.200 0.047 0.000 2.501 137 E HA 0.018 4.368 4.350 -0.000 0.000 0.200 137 E C 1.147 177.812 176.600 0.108 0.000 1.016 137 E CA 0.075 56.590 56.400 0.191 0.000 0.921 137 E CB 0.788 30.573 29.700 0.143 0.000 1.034 137 E HN 0.266 nan 8.360 nan 0.000 0.468 138 S N 0.723 116.510 115.700 0.144 0.000 2.372 138 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 138 S C 1.613 176.377 174.600 0.274 0.000 1.044 138 S CA 1.378 59.705 58.200 0.212 0.000 1.050 138 S CB -0.128 63.264 63.200 0.319 0.000 0.901 138 S HN 0.434 nan 8.310 nan 0.000 0.447 139 F N 0.020 120.030 119.950 0.100 0.000 2.074 139 F HA 0.134 4.661 4.527 -0.000 0.000 0.290 139 F C 1.845 177.545 175.800 -0.167 0.000 1.118 139 F CA 1.433 59.312 58.000 -0.201 0.000 1.199 139 F CB -0.751 37.938 39.000 -0.518 0.000 1.012 139 F HN 0.272 nan 8.300 nan 0.000 0.472 140 W N 0.739 122.235 121.300 0.325 0.000 2.392 140 W HA 0.003 4.663 4.660 -0.000 0.000 0.279 140 W C 2.556 179.070 176.519 -0.008 0.000 1.225 140 W CA 1.099 58.584 57.345 0.233 0.000 1.233 140 W CB -1.031 28.705 29.460 0.461 0.000 1.122 140 W HN 0.204 nan 8.180 nan 0.000 0.561 141 G N 0.156 108.917 108.800 -0.066 0.000 2.453 141 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.215 141 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.215 141 G C 1.375 175.803 174.900 -0.787 0.000 1.201 141 G CA 1.357 45.875 45.100 -0.969 0.000 0.784 141 G HN 0.106 nan 8.290 nan 0.000 0.545 142 M N 1.702 120.954 119.600 -0.579 0.000 2.080 142 M HA 0.111 4.591 4.480 -0.000 0.000 0.260 142 M C 2.683 178.372 176.300 -1.020 0.000 1.068 142 M CA 1.650 56.572 55.300 -0.629 0.000 1.109 142 M CB -0.668 31.673 32.600 -0.432 0.000 1.342 142 M HN 0.253 nan 8.290 nan 0.000 0.405 143 A N -1.072 120.922 122.820 -1.378 0.000 1.873 143 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 143 A C 2.303 179.677 177.584 -0.351 0.000 1.193 143 A CA 2.557 53.868 52.037 -1.211 0.000 0.629 143 A CB -1.379 17.251 19.000 -0.616 0.000 0.826 143 A HN 0.595 nan 8.150 nan 0.000 0.447 144 S N 0.026 115.663 115.700 -0.104 0.000 2.370 144 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 144 S C 2.325 177.010 174.600 0.142 0.000 1.033 144 S CA 1.521 59.817 58.200 0.160 0.000 1.011 144 S CB -0.352 63.001 63.200 0.254 0.000 0.852 144 S HN 0.676 nan 8.310 nan 0.000 0.457 145 S N 1.109 116.775 115.700 -0.056 0.000 2.348 145 S HA -0.111 4.359 4.470 -0.000 0.000 0.221 145 S C 2.162 176.786 174.600 0.040 0.000 1.033 145 S CA 1.292 59.488 58.200 -0.006 0.000 1.010 145 S CB -0.652 62.496 63.200 -0.087 0.000 0.891 145 S HN 0.543 nan 8.310 nan 0.000 0.442 146 S N 0.178 115.835 115.700 -0.072 0.000 2.370 146 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 146 S C 1.731 176.441 174.600 0.183 0.000 1.033 146 S CA 1.508 59.720 58.200 0.019 0.000 1.011 146 S CB -0.582 62.573 63.200 -0.076 0.000 0.852 146 S HN 0.584 nan 8.310 nan 0.000 0.457 147 Y N 2.128 122.457 120.300 0.049 0.000 2.070 147 Y HA -0.094 4.456 4.550 -0.000 0.000 0.280 147 Y C 2.456 178.469 175.900 0.187 0.000 1.148 147 Y CA 1.543 59.717 58.100 0.123 0.000 1.125 147 Y CB -1.200 37.355 38.460 0.158 0.000 0.975 147 Y HN 0.274 nan 8.280 nan 0.000 0.492 148 A N -0.621 122.362 122.820 0.271 0.000 1.908 148 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 148 A C 2.100 179.726 177.584 0.071 0.000 1.181 148 A CA 2.045 54.195 52.037 0.188 0.000 0.627 148 A CB -1.472 17.609 19.000 0.135 0.000 0.818 148 A HN 0.777 nan 8.150 nan 0.000 0.445 149 H N 0.172 119.257 119.070 0.024 0.000 2.457 149 H HA -0.052 4.504 4.556 -0.000 0.000 0.297 149 H C 1.836 177.163 175.328 -0.001 0.000 1.092 149 H CA 1.857 57.911 56.048 0.010 0.000 1.309 149 H CB -0.000 29.770 29.762 0.015 0.000 1.382 149 H HN 0.418 nan 8.280 nan 0.000 0.535 150 S N -0.238 115.440 115.700 -0.036 0.000 2.528 150 S HA 0.296 4.766 4.470 -0.000 0.000 0.219 150 S C 0.849 175.369 174.600 -0.133 0.000 0.985 150 S CA 0.176 58.330 58.200 -0.077 0.000 0.914 150 S CB 0.140 63.349 63.200 0.014 0.000 0.776 150 S HN 0.617 nan 8.310 nan 0.000 0.526 151 A N 2.003 124.720 122.820 -0.172 0.000 2.520 151 A HA 0.343 4.663 4.320 -0.000 0.000 0.245 151 A C 0.263 177.771 177.584 -0.127 0.000 1.072 151 A CA 0.239 52.169 52.037 -0.179 0.000 0.761 151 A CB 0.191 19.113 19.000 -0.130 0.000 1.004 151 A HN 0.394 nan 8.150 nan 0.000 0.499 152 E N 0.722 120.858 120.200 -0.106 0.000 2.343 152 E HA 0.562 4.912 4.350 -0.000 0.000 0.270 152 E C 0.529 177.092 176.600 -0.063 0.000 0.895 152 E CA -0.105 56.249 56.400 -0.078 0.000 0.767 152 E CB 1.996 31.662 29.700 -0.057 0.000 1.248 152 E HN 1.464 nan 8.360 nan 0.000 0.440 153 G N 2.027 110.797 108.800 -0.050 0.000 2.528 153 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.262 153 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.262 153 G C -0.420 174.449 174.900 -0.051 0.000 1.200 153 G CA -0.257 44.823 45.100 -0.033 0.000 0.951 153 G HN 0.582 nan 8.290 nan 0.000 0.566 154 E N -0.633 119.554 120.200 -0.023 0.000 2.373 154 E HA 0.466 4.816 4.350 -0.000 0.000 0.267 154 E C -0.229 176.363 176.600 -0.014 0.000 1.032 154 E CA -0.258 56.132 56.400 -0.016 0.000 0.889 154 E CB 1.819 31.531 29.700 0.021 0.000 0.984 154 E HN 0.423 nan 8.360 nan 0.000 0.425 155 V N 2.381 122.286 119.914 -0.015 0.000 2.769 155 V HA 0.338 4.458 4.120 -0.000 0.000 0.312 155 V C -0.351 175.776 176.094 0.055 0.000 1.061 155 V CA -0.487 61.833 62.300 0.034 0.000 0.931 155 V CB 2.537 34.417 31.823 0.095 0.000 1.010 155 V HN 0.699 nan 8.190 nan 0.000 0.433 156 T N 3.722 118.294 114.554 0.031 0.000 2.863 156 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 156 T C -1.720 173.054 174.700 0.123 0.000 1.009 156 T CA -0.300 61.782 62.100 -0.029 0.000 0.989 156 T CB 1.272 69.944 68.868 -0.326 0.000 1.004 156 T HN 0.494 nan 8.240 nan 0.000 0.455 157 Y N 3.219 123.474 120.300 -0.074 0.000 2.346 157 Y HA 0.631 5.181 4.550 -0.000 0.000 0.332 157 Y C -0.926 174.900 175.900 -0.124 0.000 0.985 157 Y CA -1.837 56.209 58.100 -0.091 0.000 1.112 157 Y CB 1.426 39.742 38.460 -0.241 0.000 1.170 157 Y HN 0.647 nan 8.280 nan 0.000 0.447 158 M N 8.425 127.941 119.600 -0.140 0.000 2.205 158 M HA 0.687 5.167 4.480 -0.000 0.000 0.344 158 M C -1.493 174.566 176.300 -0.402 0.000 1.085 158 M CA -0.810 54.343 55.300 -0.246 0.000 1.001 158 M CB 0.668 33.214 32.600 -0.090 0.000 1.626 158 M HN 0.517 nan 8.290 nan 0.000 0.442 159 V N 1.037 120.683 119.914 -0.446 0.000 3.001 159 V HA 0.615 4.735 4.120 -0.000 0.000 0.314 159 V C -0.955 175.029 176.094 -0.183 0.000 1.099 159 V CA -0.936 61.139 62.300 -0.374 0.000 0.989 159 V CB 1.903 33.433 31.823 -0.489 0.000 1.040 159 V HN 0.784 nan 8.190 nan 0.000 0.434 160 D N 2.036 122.382 120.400 -0.090 0.000 2.316 160 D HA 0.458 5.098 4.640 -0.000 0.000 0.245 160 D C 0.874 177.164 176.300 -0.017 0.000 1.171 160 D CA 0.518 54.496 54.000 -0.036 0.000 0.856 160 D CB 1.427 42.234 40.800 0.011 0.000 1.090 160 D HN 0.957 nan 8.370 nan 0.000 0.476 161 G N 2.042 110.842 108.800 -0.000 0.000 3.337 161 G HA2 0.037 3.997 3.960 -0.000 0.000 0.246 161 G HA3 0.037 3.997 3.960 -0.000 0.000 0.246 161 G C 0.557 175.552 174.900 0.159 0.000 1.131 161 G CA -0.325 44.827 45.100 0.086 0.000 0.773 161 G HN 0.386 nan 8.290 nan 0.000 0.544 162 S N -0.210 115.551 115.700 0.101 0.000 2.741 162 S HA 0.186 4.656 4.470 -0.000 0.000 0.247 162 S C 0.054 174.677 174.600 0.038 0.000 1.050 162 S CA -0.622 57.620 58.200 0.071 0.000 1.025 162 S CB 0.051 63.291 63.200 0.066 0.000 0.897 162 S HN 0.489 nan 8.310 nan 0.000 0.508 163 N N 2.558 121.280 118.700 0.037 0.000 2.558 163 N HA 0.239 4.979 4.740 -0.000 0.000 0.242 163 N C -1.816 173.709 175.510 0.024 0.000 0.979 163 N CA -2.198 50.868 53.050 0.027 0.000 0.931 163 N CB 1.399 39.902 38.487 0.027 0.000 1.122 163 N HN -0.052 nan 8.380 nan 0.000 0.508 164 P HA -0.178 nan 4.420 nan 0.000 0.219 164 P C 0.371 177.680 177.300 0.015 0.000 1.146 164 P CA 1.342 64.451 63.100 0.015 0.000 0.808 164 P CB 0.358 32.063 31.700 0.009 0.000 0.779 165 K N -0.773 119.636 120.400 0.015 0.000 2.361 165 K HA 0.153 4.473 4.320 -0.000 0.000 0.196 165 K C 0.234 176.844 176.600 0.017 0.000 1.039 165 K CA 0.359 56.654 56.287 0.014 0.000 1.001 165 K CB 0.533 33.041 32.500 0.012 0.000 0.795 165 K HN 0.020 nan 8.250 nan 0.000 0.495 166 V N 3.864 123.791 119.914 0.021 0.000 2.419 166 V HA 0.196 4.316 4.120 -0.000 0.000 0.287 166 V C -2.441 173.670 176.094 0.028 0.000 1.017 166 V CA -2.137 60.177 62.300 0.023 0.000 0.844 166 V CB 1.310 33.150 31.823 0.028 0.000 1.011 166 V HN 0.049 nan 8.190 nan 0.000 0.429 167 P HA 0.104 nan 4.420 nan 0.000 0.267 167 P C 0.896 178.227 177.300 0.051 0.000 1.200 167 P CA 0.215 63.340 63.100 0.041 0.000 0.772 167 P CB 1.247 32.971 31.700 0.041 0.000 0.855 168 A N 3.096 125.957 122.820 0.068 0.000 1.884 168 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 168 A C 0.997 178.658 177.584 0.128 0.000 1.197 168 A CA 1.593 53.663 52.037 0.055 0.000 0.637 168 A CB -1.379 17.650 19.000 0.048 0.000 0.827 168 A HN 0.698 nan 8.150 nan 0.000 0.450 169 Y N -0.030 120.334 120.300 0.107 0.000 2.360 169 Y HA 0.640 5.190 4.550 -0.000 0.000 0.337 169 Y C -0.136 175.867 175.900 0.171 0.000 1.039 169 Y CA -1.356 56.870 58.100 0.210 0.000 1.109 169 Y CB 0.986 39.598 38.460 0.253 0.000 1.201 169 Y HN 0.242 nan 8.280 nan 0.000 0.458 170 R N 6.329 126.295 120.500 -0.890 0.000 2.564 170 R HA 0.267 4.607 4.340 -0.000 0.000 0.284 170 R C -2.431 173.376 176.300 -0.822 0.000 1.031 170 R CA -1.875 53.808 56.100 -0.694 0.000 0.904 170 R CB 1.971 32.130 30.300 -0.236 0.000 1.199 170 R HN 0.430 nan 8.270 nan 0.000 0.443 171 P HA -0.198 nan 4.420 nan 0.000 0.218 171 P C 0.226 177.420 177.300 -0.177 0.000 1.146 171 P CA 1.387 64.352 63.100 -0.225 0.000 0.813 171 P CB 0.198 31.851 31.700 -0.078 0.000 0.778 172 D N -1.597 118.707 120.400 -0.159 0.000 2.772 172 D HA 0.049 4.689 4.640 -0.000 0.000 0.272 172 D C -0.223 176.065 176.300 -0.020 0.000 1.314 172 D CA -0.304 53.632 54.000 -0.107 0.000 0.835 172 D CB -0.252 40.504 40.800 -0.074 0.000 1.080 172 D HN 0.073 nan 8.370 nan 0.000 0.482 173 S N -1.127 114.578 115.700 0.009 0.000 2.693 173 S HA 0.339 4.809 4.470 -0.000 0.000 0.276 173 S C 0.905 175.645 174.600 0.233 0.000 1.192 173 S CA -0.661 57.636 58.200 0.163 0.000 0.994 173 S CB 0.631 63.938 63.200 0.178 0.000 1.012 173 S HN -0.064 nan 8.310 nan 0.000 0.550 174 F N 0.177 120.186 119.950 0.098 0.000 2.202 174 F HA 0.014 4.541 4.527 -0.000 0.000 0.301 174 F C 1.785 177.657 175.800 0.120 0.000 1.082 174 F CA 0.511 58.624 58.000 0.188 0.000 1.313 174 F CB -0.854 38.288 39.000 0.236 0.000 1.024 174 F HN 0.745 nan 8.300 nan 0.000 0.495 175 F N 0.523 120.546 119.950 0.122 0.000 2.075 175 F HA -0.031 4.496 4.527 -0.000 0.000 0.297 175 F C 2.474 178.206 175.800 -0.114 0.000 1.113 175 F CA 1.865 59.812 58.000 -0.088 0.000 1.218 175 F CB -1.051 37.841 39.000 -0.180 0.000 0.984 175 F HN -0.086 nan 8.300 nan 0.000 0.472 176 G N -0.060 108.734 108.800 -0.009 0.000 2.448 176 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 176 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 176 G C 1.689 176.434 174.900 -0.258 0.000 1.127 176 G CA 0.760 45.803 45.100 -0.096 0.000 0.766 176 G HN 0.363 nan 8.290 nan 0.000 0.552 177 K N -1.154 119.029 120.400 -0.362 0.000 2.128 177 K HA 0.109 4.429 4.320 -0.000 0.000 0.202 177 K C 1.680 177.843 176.600 -0.728 0.000 1.050 177 K CA 0.876 56.766 56.287 -0.661 0.000 0.966 177 K CB 0.066 31.910 32.500 -1.094 0.000 0.759 177 K HN 0.476 nan 8.250 nan 0.000 0.454 178 Y N -0.028 120.131 120.300 -0.235 0.000 2.452 178 Y HA 0.208 4.759 4.550 0.000 0.000 0.262 178 Y C 1.631 177.391 175.900 -0.234 0.000 1.089 178 Y CA -0.298 57.676 58.100 -0.209 0.000 1.262 178 Y CB 0.427 38.776 38.460 -0.184 0.000 1.236 178 Y HN -0.028 nan 8.280 nan 0.000 0.512 179 E N 0.369 120.431 120.200 -0.229 0.000 2.035 179 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 179 E C 1.780 177.928 176.600 -0.753 0.000 0.966 179 E CA 0.760 56.869 56.400 -0.485 0.000 0.823 179 E CB -0.283 29.062 29.700 -0.593 0.000 0.791 179 E HN 0.135 nan 8.360 nan 0.000 0.459 180 L N 1.906 122.384 121.223 -1.241 0.000 2.021 180 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 180 L C -1.050 175.587 176.870 -0.389 0.000 1.074 180 L CA 2.173 56.467 54.840 -0.910 0.000 0.760 180 L CB -1.107 40.332 42.059 -1.034 0.000 0.889 180 L HN 0.056 nan 8.230 nan 0.000 0.433 181 P HA -0.062 nan 4.420 nan 0.000 0.225 181 P C 0.688 177.936 177.300 -0.087 0.000 1.148 181 P CA 1.162 64.167 63.100 -0.159 0.000 0.779 181 P CB -0.067 31.538 31.700 -0.157 0.000 0.780 182 N N -1.129 117.514 118.700 -0.095 0.000 2.236 182 N HA 0.098 4.838 4.740 -0.000 0.000 0.196 182 N C 0.261 175.787 175.510 0.027 0.000 1.114 182 N CA 0.037 53.090 53.050 0.005 0.000 0.859 182 N CB 0.100 38.610 38.487 0.038 0.000 0.982 182 N HN 0.221 nan 8.380 nan 0.000 0.493 183 L N 1.974 123.185 121.223 -0.020 0.000 2.513 183 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 183 L C 1.342 178.287 176.870 0.125 0.000 1.187 183 L CA 0.107 54.950 54.840 0.005 0.000 0.895 183 L CB 0.112 42.140 42.059 -0.051 0.000 1.147 183 L HN 0.100 nan 8.230 nan 0.000 0.483 184 T N -1.071 113.504 114.554 0.034 0.000 2.810 184 T HA 0.089 4.439 4.350 -0.000 0.000 0.277 184 T C 1.157 175.966 174.700 0.182 0.000 0.973 184 T CA -0.603 61.526 62.100 0.049 0.000 0.949 184 T CB 0.697 69.488 68.868 -0.129 0.000 1.075 184 T HN 0.677 nan 8.240 nan 0.000 0.537 185 N N -0.046 118.741 118.700 0.145 0.000 2.571 185 N HA -0.081 4.659 4.740 -0.000 0.000 0.189 185 N C 1.056 176.657 175.510 0.151 0.000 1.154 185 N CA 0.491 53.657 53.050 0.194 0.000 0.907 185 N CB -0.378 38.172 38.487 0.105 0.000 0.977 185 N HN 0.675 nan 8.380 nan 0.000 0.449 186 K N -0.057 120.382 120.400 0.065 0.000 2.366 186 K HA 0.120 4.440 4.320 -0.000 0.000 0.198 186 K C 0.023 176.624 176.600 0.001 0.000 1.044 186 K CA 0.122 56.419 56.287 0.016 0.000 0.973 186 K CB 0.424 32.901 32.500 -0.040 0.000 0.767 186 K HN 0.017 nan 8.250 nan 0.000 0.475 187 V N 1.132 121.038 119.914 -0.015 0.000 2.583 187 V HA -0.010 4.110 4.120 -0.000 0.000 0.287 187 V C 1.036 177.080 176.094 -0.083 0.000 1.051 187 V CA 0.266 62.450 62.300 -0.194 0.000 1.010 187 V CB 1.582 33.059 31.823 -0.577 0.000 0.988 187 V HN 0.208 nan 8.190 nan 0.000 0.478 188 T N 3.912 118.418 114.554 -0.080 0.000 3.044 188 T HA 0.178 4.528 4.350 -0.000 0.000 0.237 188 T C 0.716 175.466 174.700 0.084 0.000 1.001 188 T CA 0.464 62.600 62.100 0.060 0.000 1.160 188 T CB 0.182 69.072 68.868 0.036 0.000 0.889 188 T HN 0.602 nan 8.240 nan 0.000 0.442 189 R N 0.122 120.604 120.500 -0.032 0.000 2.799 189 R HA 0.623 4.963 4.340 -0.000 0.000 0.270 189 R C -2.352 173.913 176.300 -0.058 0.000 1.010 189 R CA -0.492 55.621 56.100 0.023 0.000 0.916 189 R CB 1.838 32.165 30.300 0.045 0.000 1.228 189 R HN -0.011 nan 8.270 nan 0.000 0.469 190 V N 3.279 123.195 119.914 0.003 0.000 2.380 190 V HA 0.353 4.473 4.120 -0.000 0.000 0.286 190 V C -0.809 175.199 176.094 -0.144 0.000 1.015 190 V CA -0.784 61.506 62.300 -0.016 0.000 0.834 190 V CB 1.495 33.383 31.823 0.108 0.000 1.009 190 V HN 0.648 nan 8.190 nan 0.000 0.428 191 K N 3.997 124.326 120.400 -0.117 0.000 2.234 191 K HA 0.683 5.003 4.320 -0.000 0.000 0.277 191 K C -0.794 175.694 176.600 -0.186 0.000 1.038 191 K CA -0.558 55.616 56.287 -0.188 0.000 0.888 191 K CB 2.252 34.707 32.500 -0.075 0.000 1.091 191 K HN 0.395 nan 8.250 nan 0.000 0.467 192 V N 4.792 124.519 119.914 -0.311 0.000 2.532 192 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 192 V C -0.031 175.946 176.094 -0.195 0.000 1.041 192 V CA -0.807 61.361 62.300 -0.219 0.000 0.926 192 V CB 1.458 33.146 31.823 -0.226 0.000 0.992 192 V HN 0.648 nan 8.190 nan 0.000 0.457 193 I N 4.265 124.714 120.570 -0.203 0.000 2.411 193 I HA 0.379 4.548 4.170 -0.000 0.000 0.284 193 I C -0.623 175.341 176.117 -0.255 0.000 1.012 193 I CA -0.656 60.517 61.300 -0.211 0.000 1.119 193 I CB 1.935 39.809 38.000 -0.209 0.000 1.261 193 I HN 0.273 nan 8.210 nan 0.000 0.448 194 V N 7.166 126.922 119.914 -0.263 0.000 2.432 194 V HA 0.313 4.433 4.120 -0.000 0.000 0.275 194 V C -0.036 175.816 176.094 -0.404 0.000 1.043 194 V CA -0.532 61.578 62.300 -0.316 0.000 0.925 194 V CB 1.802 33.430 31.823 -0.325 0.000 0.985 194 V HN 0.491 nan 8.190 nan 0.000 0.466 195 L N 5.158 126.188 121.223 -0.322 0.000 2.282 195 L HA 0.539 4.879 4.340 -0.000 0.000 0.288 195 L C -0.472 176.280 176.870 -0.196 0.000 1.033 195 L CA -0.316 54.369 54.840 -0.258 0.000 0.807 195 L CB 0.615 42.579 42.059 -0.159 0.000 1.209 195 L HN 0.620 nan 8.230 nan 0.000 0.423 196 H N 5.676 124.704 119.070 -0.070 0.000 2.680 196 H HA 0.318 4.874 4.556 -0.000 0.000 0.260 196 H C -0.255 175.044 175.328 -0.048 0.000 1.328 196 H CA -0.537 55.480 56.048 -0.052 0.000 1.269 196 H CB 0.275 30.007 29.762 -0.050 0.000 1.446 196 H HN 0.559 nan 8.280 nan 0.000 0.527 197 R N 1.754 122.299 120.500 0.074 0.000 2.538 197 R HA -0.024 4.316 4.340 -0.000 0.000 0.273 197 R C 0.311 176.626 176.300 0.026 0.000 0.967 197 R CA 0.064 56.182 56.100 0.030 0.000 1.101 197 R CB 0.553 30.865 30.300 0.021 0.000 0.908 197 R HN 0.433 nan 8.270 nan 0.000 0.411 198 L N 2.036 123.266 121.223 0.011 0.000 2.490 198 L HA 0.034 4.374 4.340 -0.000 0.000 0.274 198 L C 1.468 178.337 176.870 -0.000 0.000 1.201 198 L CA 0.704 55.546 54.840 0.004 0.000 0.869 198 L CB 0.371 42.431 42.059 0.001 0.000 1.123 198 L HN 1.015 nan 8.230 nan 0.000 0.484 199 G N 1.654 110.450 108.800 -0.006 0.000 2.273 199 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.280 199 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.280 199 G C -0.025 174.868 174.900 -0.011 0.000 1.047 199 G CA -0.143 44.952 45.100 -0.010 0.000 0.869 199 G HN 0.628 nan 8.290 nan 0.000 0.502 200 E N -0.530 119.661 120.200 -0.015 0.000 2.272 200 E HA 0.341 4.691 4.350 -0.000 0.000 0.269 200 E C 0.085 176.663 176.600 -0.036 0.000 0.877 200 E CA -1.104 55.287 56.400 -0.016 0.000 0.755 200 E CB 1.743 31.442 29.700 -0.002 0.000 1.192 200 E HN 0.348 nan 8.360 nan 0.000 0.422 201 K N 2.745 123.124 120.400 -0.034 0.000 2.484 201 K HA 0.066 4.386 4.320 -0.000 0.000 0.280 201 K C -0.014 176.542 176.600 -0.073 0.000 1.013 201 K CA -0.024 56.232 56.287 -0.051 0.000 1.029 201 K CB 0.227 32.707 32.500 -0.034 0.000 0.902 201 K HN 0.455 nan 8.250 nan 0.000 0.481 202 I N 6.410 126.896 120.570 -0.139 0.000 2.556 202 I HA -0.100 4.070 4.170 -0.000 0.000 0.284 202 I C 0.977 177.035 176.117 -0.099 0.000 1.114 202 I CA -0.303 60.861 61.300 -0.227 0.000 1.418 202 I CB 0.578 38.316 38.000 -0.436 0.000 1.394 202 I HN 0.711 nan 8.210 nan 0.000 0.552 203 I N 3.717 124.274 120.570 -0.023 0.000 3.194 203 I HA 0.176 4.346 4.170 -0.000 0.000 0.271 203 I C 0.938 177.082 176.117 0.044 0.000 1.150 203 I CA 0.932 62.240 61.300 0.014 0.000 1.440 203 I CB -0.427 37.591 38.000 0.030 0.000 1.276 203 I HN 0.493 nan 8.210 nan 0.000 0.457 204 E N 1.728 121.988 120.200 0.100 0.000 2.207 204 E HA 0.527 4.877 4.350 -0.000 0.000 0.270 204 E C -0.674 176.035 176.600 0.182 0.000 0.927 204 E CA -0.383 56.086 56.400 0.115 0.000 0.799 204 E CB 2.984 32.744 29.700 0.100 0.000 1.172 204 E HN 0.076 nan 8.360 nan 0.000 0.404 205 K N 0.450 120.927 120.400 0.130 0.000 2.477 205 K HA 0.384 4.704 4.320 -0.000 0.000 0.255 205 K C -0.857 175.806 176.600 0.104 0.000 0.952 205 K CA -0.716 55.654 56.287 0.139 0.000 0.826 205 K CB 1.918 34.477 32.500 0.100 0.000 1.331 205 K HN 0.518 nan 8.250 nan 0.000 0.437 206 c N 0.915 119.574 118.600 0.099 0.000 2.665 206 c HA 0.203 4.773 4.570 -0.000 0.000 0.416 206 c C 1.713 175.862 174.090 0.098 0.000 1.305 206 c CA 1.415 57.812 56.329 0.112 0.000 1.903 206 c CB -0.667 41.908 42.510 0.108 0.000 2.704 206 c HN 1.099 nan 8.230 nan 0.000 0.629 207 G N 1.318 110.179 108.800 0.101 0.000 2.175 207 G HA2 0.077 4.037 3.960 -0.000 0.000 0.265 207 G HA3 0.077 4.037 3.960 -0.000 0.000 0.265 207 G C -0.026 174.897 174.900 0.037 0.000 0.979 207 G CA 0.527 45.658 45.100 0.052 0.000 0.663 207 G HN 1.616 nan 8.290 nan 0.000 0.533 208 A N -1.609 121.242 122.820 0.053 0.000 2.527 208 A HA 1.041 5.361 4.320 -0.000 0.000 0.293 208 A C 1.452 179.071 177.584 0.058 0.000 1.117 208 A CA 1.085 53.150 52.037 0.046 0.000 0.723 208 A CB 0.936 19.964 19.000 0.047 0.000 1.313 208 A HN 2.159 nan 8.150 nan 0.000 0.411 209 G N 0.808 109.639 108.800 0.051 0.000 2.634 209 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.309 209 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.309 209 G C 1.476 176.430 174.900 0.090 0.000 1.265 209 G CA 1.914 47.053 45.100 0.064 0.000 0.998 209 G HN 2.277 nan 8.290 nan 0.000 0.551 210 S N -0.616 115.158 115.700 0.125 0.000 2.423 210 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 210 S C 2.330 177.059 174.600 0.215 0.000 1.014 210 S CA 1.855 60.180 58.200 0.208 0.000 0.965 210 S CB -0.074 63.275 63.200 0.249 0.000 0.785 210 S HN 0.576 nan 8.310 nan 0.000 0.495 211 L N 1.532 122.851 121.223 0.161 0.000 2.093 211 L HA 0.131 4.471 4.340 -0.000 0.000 0.208 211 L C 2.466 179.376 176.870 0.067 0.000 1.085 211 L CA 1.190 56.126 54.840 0.160 0.000 0.755 211 L CB -1.496 40.658 42.059 0.158 0.000 0.904 211 L HN 0.399 nan 8.230 nan 0.000 0.435 212 L N -0.463 120.780 121.223 0.034 0.000 2.093 212 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 212 L C 1.969 178.792 176.870 -0.078 0.000 1.085 212 L CA 1.796 56.613 54.840 -0.038 0.000 0.755 212 L CB -0.600 41.456 42.059 -0.005 0.000 0.904 212 L HN 0.292 nan 8.230 nan 0.000 0.435 213 D N 0.082 120.475 120.400 -0.011 0.000 2.117 213 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 213 D C 2.183 178.410 176.300 -0.122 0.000 0.982 213 D CA 1.018 55.008 54.000 -0.015 0.000 0.828 213 D CB -0.101 40.761 40.800 0.103 0.000 0.967 213 D HN 0.282 nan 8.370 nan 0.000 0.464 214 L N 1.618 122.737 121.223 -0.174 0.000 2.012 214 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 214 L C 2.208 178.905 176.870 -0.289 0.000 1.073 214 L CA 1.872 56.509 54.840 -0.338 0.000 0.748 214 L CB -0.723 41.222 42.059 -0.189 0.000 0.891 214 L HN -0.016 nan 8.230 nan 0.000 0.431 215 E N -0.399 119.494 120.200 -0.511 0.000 2.070 215 E HA -0.306 4.043 4.350 -0.000 0.000 0.197 215 E C 2.125 178.423 176.600 -0.503 0.000 1.004 215 E CA 1.941 57.698 56.400 -1.072 0.000 0.805 215 E CB -0.092 28.940 29.700 -1.113 0.000 0.744 215 E HN 0.565 nan 8.360 nan 0.000 0.451 216 K N 0.033 120.253 120.400 -0.301 0.000 2.026 216 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 216 K C 2.231 178.741 176.600 -0.151 0.000 1.048 216 K CA 1.206 57.385 56.287 -0.180 0.000 0.929 216 K CB -0.307 32.120 32.500 -0.122 0.000 0.713 216 K HN 0.127 nan 8.250 nan 0.000 0.439 217 L N 1.211 122.341 121.223 -0.155 0.000 2.042 217 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 217 L C 2.024 178.834 176.870 -0.100 0.000 1.076 217 L CA 1.569 56.331 54.840 -0.131 0.000 0.749 217 L CB -0.372 41.587 42.059 -0.167 0.000 0.893 217 L HN -0.042 nan 8.230 nan 0.000 0.432 218 V N -0.620 119.262 119.914 -0.054 0.000 2.323 218 V HA -0.256 3.864 4.120 -0.000 0.000 0.244 218 V C 2.501 178.627 176.094 0.053 0.000 1.041 218 V CA 1.814 64.179 62.300 0.109 0.000 1.025 218 V CB -0.556 31.459 31.823 0.321 0.000 0.656 218 V HN 0.421 nan 8.190 nan 0.000 0.451 219 K N 0.231 120.628 120.400 -0.004 0.000 2.209 219 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 219 K C 2.229 178.793 176.600 -0.060 0.000 1.048 219 K CA 1.287 57.579 56.287 0.007 0.000 0.940 219 K CB -0.343 32.147 32.500 -0.016 0.000 0.729 219 K HN 0.490 nan 8.250 nan 0.000 0.451 220 A N 1.999 124.739 122.820 -0.132 0.000 1.877 220 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 220 A C 1.631 178.947 177.584 -0.447 0.000 1.186 220 A CA 1.338 53.241 52.037 -0.224 0.000 0.620 220 A CB -0.211 18.682 19.000 -0.179 0.000 0.822 220 A HN 0.173 nan 8.150 nan 0.000 0.443 221 K N -0.902 119.244 120.400 -0.423 0.000 2.589 221 K HA 0.007 4.327 4.320 -0.000 0.000 0.192 221 K C -0.675 175.367 176.600 -0.930 0.000 1.029 221 K CA 0.629 56.514 56.287 -0.670 0.000 1.031 221 K CB -0.424 31.734 32.500 -0.570 0.000 0.821 221 K HN 0.765 nan 8.250 nan 0.000 0.502 222 H N -1.271 117.510 119.070 -0.482 0.000 2.882 222 H HA -0.146 4.410 4.556 -0.000 0.000 0.314 222 H C -0.870 174.286 175.328 -0.287 0.000 1.270 222 H CA -0.245 55.600 56.048 -0.338 0.000 1.165 222 H CB -1.671 27.926 29.762 -0.275 0.000 1.436 222 H HN 0.040 nan 8.280 nan 0.000 0.431 223 F N -0.075 119.957 119.950 0.136 0.000 2.579 223 F HA 0.702 5.229 4.527 -0.000 0.000 0.324 223 F C 0.718 176.597 175.800 0.132 0.000 1.058 223 F CA -0.487 57.582 58.000 0.115 0.000 0.944 223 F CB 1.065 40.127 39.000 0.103 0.000 1.245 223 F HN 0.186 nan 8.300 nan 0.000 0.477 224 A N 1.558 124.573 122.820 0.325 0.000 2.296 224 A HA 0.621 4.941 4.320 -0.000 0.000 0.264 224 A C -1.445 176.326 177.584 0.311 0.000 1.097 224 A CA -0.131 52.052 52.037 0.243 0.000 0.811 224 A CB 0.259 19.356 19.000 0.162 0.000 1.072 224 A HN 0.685 nan 8.150 nan 0.000 0.495 225 F N 0.101 120.109 119.950 0.097 0.000 2.581 225 F HA 0.533 5.060 4.527 0.000 0.000 0.311 225 F C -1.383 174.454 175.800 0.063 0.000 1.113 225 F CA -0.664 57.387 58.000 0.085 0.000 0.935 225 F CB 1.863 40.911 39.000 0.080 0.000 1.232 225 F HN 0.569 nan 8.300 nan 0.000 0.445 226 D N 3.659 123.765 120.400 -0.489 0.000 2.477 226 D HA 0.564 5.204 4.640 -0.000 0.000 0.234 226 D C -1.559 174.412 176.300 -0.548 0.000 1.048 226 D CA -0.094 53.730 54.000 -0.293 0.000 0.959 226 D CB 2.275 42.980 40.800 -0.157 0.000 1.408 226 D HN 0.706 nan 8.370 nan 0.000 0.496 227 c N 1.092 119.567 118.600 -0.207 0.000 3.046 227 c HA 0.625 5.195 4.570 -0.000 0.000 0.388 227 c C -1.744 172.308 174.090 -0.064 0.000 1.041 227 c CA -0.346 55.890 56.329 -0.154 0.000 1.241 227 c CB 0.123 42.647 42.510 0.023 0.000 1.638 227 c HN 0.461 nan 8.230 nan 0.000 0.539 228 V N 2.675 122.535 119.914 -0.090 0.000 2.925 228 V HA 0.749 4.869 4.120 -0.000 0.000 0.311 228 V C -0.919 175.101 176.094 -0.123 0.000 1.104 228 V CA -0.525 61.728 62.300 -0.077 0.000 0.954 228 V CB 1.924 33.704 31.823 -0.071 0.000 1.022 228 V HN 0.861 nan 8.190 nan 0.000 0.427 229 E N 2.265 122.399 120.200 -0.111 0.000 2.151 229 E HA 0.460 4.810 4.350 -0.000 0.000 0.275 229 E C -0.783 175.717 176.600 -0.166 0.000 0.936 229 E CA -0.859 55.422 56.400 -0.199 0.000 0.777 229 E CB 0.989 30.638 29.700 -0.084 0.000 1.108 229 E HN 0.792 nan 8.360 nan 0.000 0.401 230 N N 2.642 121.201 118.700 -0.236 0.000 2.669 230 N HA -0.121 4.619 4.740 -0.000 0.000 0.266 230 N C -2.504 172.904 175.510 -0.169 0.000 1.024 230 N CA 0.370 53.308 53.050 -0.188 0.000 0.766 230 N CB -1.068 37.351 38.487 -0.113 0.000 0.898 230 N HN 0.437 nan 8.380 nan 0.000 0.548 231 P HA -0.021 nan 4.420 nan 0.000 0.266 231 P C 0.863 178.071 177.300 -0.155 0.000 1.195 231 P CA 0.002 63.025 63.100 -0.129 0.000 0.768 231 P CB 0.778 32.418 31.700 -0.101 0.000 0.838 232 R N 2.568 122.985 120.500 -0.137 0.000 2.113 232 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 232 R C 2.214 178.454 176.300 -0.101 0.000 1.142 232 R CA 2.154 58.112 56.100 -0.236 0.000 0.953 232 R CB -1.281 28.934 30.300 -0.141 0.000 0.860 232 R HN 0.571 nan 8.270 nan 0.000 0.438 233 A N 0.748 123.622 122.820 0.089 0.000 1.892 233 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 233 A C 2.432 180.096 177.584 0.133 0.000 1.188 233 A CA 1.891 54.073 52.037 0.242 0.000 0.631 233 A CB -0.599 18.617 19.000 0.359 0.000 0.822 233 A HN 0.159 nan 8.150 nan 0.000 0.447 234 V N -0.354 119.472 119.914 -0.146 0.000 2.379 234 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 234 V C 2.462 178.463 176.094 -0.154 0.000 1.044 234 V CA 1.694 63.819 62.300 -0.292 0.000 1.036 234 V CB -0.770 30.724 31.823 -0.548 0.000 0.664 234 V HN 0.626 nan 8.190 nan 0.000 0.453 235 L N -0.007 121.095 121.223 -0.202 0.000 2.013 235 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 235 L C 2.199 178.989 176.870 -0.134 0.000 1.073 235 L CA 2.241 56.951 54.840 -0.217 0.000 0.753 235 L CB -0.942 40.906 42.059 -0.351 0.000 0.890 235 L HN 0.243 nan 8.230 nan 0.000 0.432 236 F N -0.922 119.021 119.950 -0.011 0.000 2.161 236 F HA -0.198 4.329 4.527 0.000 0.000 0.300 236 F C 2.260 178.066 175.800 0.010 0.000 1.089 236 F CA 1.173 59.176 58.000 0.006 0.000 1.282 236 F CB -0.987 38.024 39.000 0.019 0.000 1.010 236 F HN 0.125 nan 8.300 nan 0.000 0.485 237 L N -0.336 120.998 121.223 0.184 0.000 2.046 237 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 237 L C 2.261 179.175 176.870 0.073 0.000 1.077 237 L CA 1.582 56.495 54.840 0.122 0.000 0.747 237 L CB -0.950 41.173 42.059 0.106 0.000 0.896 237 L HN 0.094 nan 8.230 nan 0.000 0.432 238 L N -2.157 119.087 121.223 0.035 0.000 2.046 238 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 238 L C 2.607 179.497 176.870 0.034 0.000 1.077 238 L CA 1.179 56.028 54.840 0.015 0.000 0.747 238 L CB -0.927 41.122 42.059 -0.017 0.000 0.896 238 L HN 0.317 nan 8.230 nan 0.000 0.432 239 c N -1.014 117.620 118.600 0.057 0.000 2.413 239 c HA -0.182 4.388 4.570 -0.000 0.000 0.277 239 c C 3.334 177.469 174.090 0.075 0.000 1.265 239 c CA 1.273 57.647 56.329 0.076 0.000 1.752 239 c CB -0.748 41.846 42.510 0.139 0.000 1.998 239 c HN 0.568 nan 8.230 nan 0.000 0.489 240 S N 0.454 116.204 115.700 0.083 0.000 2.374 240 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 240 S C 1.448 176.071 174.600 0.040 0.000 1.037 240 S CA 1.808 60.044 58.200 0.060 0.000 1.024 240 S CB -0.405 62.830 63.200 0.059 0.000 0.861 240 S HN 0.597 nan 8.310 nan 0.000 0.456 241 D N 0.753 121.174 120.400 0.035 0.000 2.355 241 D HA 0.056 4.696 4.640 -0.000 0.000 0.218 241 D C 0.535 176.847 176.300 0.019 0.000 1.004 241 D CA 0.409 54.423 54.000 0.023 0.000 0.880 241 D CB -0.187 40.625 40.800 0.020 0.000 0.911 241 D HN 0.544 nan 8.370 nan 0.000 0.528 242 N N 0.097 118.812 118.700 0.024 0.000 2.824 242 N HA 0.068 4.808 4.740 -0.000 0.000 0.224 242 N C -2.467 173.058 175.510 0.026 0.000 1.418 242 N CA -1.081 51.981 53.050 0.019 0.000 0.743 242 N CB 1.391 39.887 38.487 0.014 0.000 1.395 242 N HN -0.301 nan 8.380 nan 0.000 0.548 243 P HA -0.031 nan 4.420 nan 0.000 0.217 243 P C 0.634 177.951 177.300 0.029 0.000 1.150 243 P CA 1.170 64.290 63.100 0.034 0.000 0.832 243 P CB 0.262 31.979 31.700 0.028 0.000 0.787 244 N N -0.452 118.260 118.700 0.020 0.000 2.396 244 N HA 0.030 4.770 4.740 -0.000 0.000 0.180 244 N C 0.574 176.093 175.510 0.014 0.000 1.028 244 N CA 0.417 53.476 53.050 0.016 0.000 0.893 244 N CB -0.888 37.605 38.487 0.011 0.000 0.967 244 N HN 0.057 nan 8.380 nan 0.000 0.440 245 A N 1.000 123.829 122.820 0.014 0.000 2.616 245 A HA -0.135 4.185 4.320 -0.000 0.000 0.234 245 A C 1.661 179.250 177.584 0.008 0.000 1.024 245 A CA 0.066 52.108 52.037 0.009 0.000 0.758 245 A CB 0.235 19.240 19.000 0.009 0.000 0.939 245 A HN 0.147 nan 8.150 nan 0.000 0.510 246 R N 1.376 121.877 120.500 0.002 0.000 2.105 246 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 246 R C 1.265 177.565 176.300 -0.001 0.000 1.135 246 R CA 2.261 58.362 56.100 0.001 0.000 0.967 246 R CB -0.464 29.833 30.300 -0.004 0.000 0.861 246 R HN 0.900 nan 8.270 nan 0.000 0.442 247 E N -1.398 118.798 120.200 -0.007 0.000 2.516 247 E HA -0.069 4.281 4.350 -0.000 0.000 0.199 247 E C 1.318 177.907 176.600 -0.017 0.000 1.069 247 E CA 0.608 56.998 56.400 -0.017 0.000 0.876 247 E CB -0.098 29.586 29.700 -0.026 0.000 0.843 247 E HN 0.285 nan 8.360 nan 0.000 0.530 248 c N 0.746 119.350 118.600 0.007 0.000 3.038 248 c HA 0.241 4.811 4.570 -0.000 0.000 0.279 248 c C 0.526 174.650 174.090 0.057 0.000 1.276 248 c CA -0.768 55.583 56.329 0.037 0.000 1.697 248 c CB -0.837 41.707 42.510 0.057 0.000 2.032 248 c HN 0.244 nan 8.230 nan 0.000 0.636 249 R N 1.577 122.097 120.500 0.035 0.000 2.504 249 R HA 0.192 4.532 4.340 -0.000 0.000 0.291 249 R C -0.496 175.835 176.300 0.052 0.000 0.974 249 R CA 0.468 56.590 56.100 0.036 0.000 1.077 249 R CB 0.226 30.539 30.300 0.022 0.000 0.926 249 R HN 0.458 nan 8.270 nan 0.000 0.407 250 L N 2.957 124.213 121.223 0.056 0.000 2.349 250 L HA 0.226 4.566 4.340 -0.000 0.000 0.275 250 L C 1.125 178.022 176.870 0.046 0.000 1.115 250 L CA -0.335 54.544 54.840 0.064 0.000 0.820 250 L CB 1.065 43.157 42.059 0.054 0.000 1.135 250 L HN 0.737 nan 8.230 nan 0.000 0.445 251 A N 0.000 122.850 122.820 0.050 0.000 2.254 251 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 251 A CA 0.000 52.059 52.037 0.036 0.000 0.836 251 A CB 0.000 19.023 19.000 0.039 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486