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_H 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 0.000 176.135 176.117 0.030 0.000 1.063 1 I CA 0.000 61.314 61.300 0.024 0.000 1.566 1 I CB 0.000 38.015 38.000 0.025 0.000 1.214 2 V N 9.527 129.461 119.914 0.033 0.000 2.432 2 V HA 0.640 4.760 4.120 -0.000 0.000 0.275 2 V C -1.989 174.146 176.094 0.068 0.000 1.043 2 V CA -1.447 60.880 62.300 0.046 0.000 0.925 2 V CB 1.470 33.317 31.823 0.041 0.000 0.985 2 V HN 0.603 nan 8.190 nan 0.000 0.466 3 P HA 0.134 nan 4.420 nan 0.000 0.272 3 P C -0.148 177.247 177.300 0.159 0.000 1.223 3 P CA -0.011 63.177 63.100 0.148 0.000 0.784 3 P CB 0.379 32.191 31.700 0.188 0.000 0.923 4 T N 3.467 118.142 114.554 0.201 0.000 2.902 4 T HA 0.087 4.437 4.350 -0.000 0.000 0.301 4 T C 0.880 175.687 174.700 0.179 0.000 1.012 4 T CA -0.062 62.144 62.100 0.177 0.000 1.151 4 T CB -0.014 68.977 68.868 0.204 0.000 0.946 4 T HN 0.283 nan 8.240 nan 0.000 0.542 5 R N 2.275 122.852 120.500 0.128 0.000 2.679 5 R HA 0.141 4.480 4.340 -0.000 0.000 0.269 5 R C 0.550 176.921 176.300 0.117 0.000 1.076 5 R CA -0.474 55.699 56.100 0.122 0.000 1.160 5 R CB 0.197 30.545 30.300 0.080 0.000 1.054 5 R HN 0.720 nan 8.270 nan 0.000 0.507 6 E N 0.914 121.187 120.200 0.122 0.000 2.202 6 E HA -0.257 4.093 4.350 -0.000 0.000 0.214 6 E C 0.763 177.389 176.600 0.043 0.000 1.303 6 E CA 0.096 56.541 56.400 0.076 0.000 0.714 6 E CB -0.821 28.895 29.700 0.027 0.000 1.130 6 E HN 0.449 nan 8.360 nan 0.000 0.356 7 L N 0.865 122.159 121.223 0.119 0.000 2.010 7 L HA -0.303 4.037 4.340 -0.000 0.000 0.219 7 L C 2.257 179.063 176.870 -0.107 0.000 1.077 7 L CA 2.454 57.356 54.840 0.104 0.000 0.773 7 L CB -0.302 41.905 42.059 0.246 0.000 0.892 7 L HN 0.290 nan 8.230 nan 0.000 0.436 8 E N -0.252 119.721 120.200 -0.379 0.000 2.035 8 E HA -0.278 4.072 4.350 -0.000 0.000 0.204 8 E C 1.991 178.237 176.600 -0.590 0.000 1.025 8 E CA 1.885 57.669 56.400 -1.026 0.000 0.835 8 E CB -0.377 28.819 29.700 -0.840 0.000 0.764 8 E HN 0.641 nan 8.360 nan 0.000 0.457 9 N N 0.301 118.815 118.700 -0.309 0.000 2.069 9 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 9 N C 2.102 177.556 175.510 -0.094 0.000 1.031 9 N CA 1.001 53.947 53.050 -0.175 0.000 0.852 9 N CB -0.643 37.782 38.487 -0.103 0.000 1.018 9 N HN 0.015 nan 8.380 nan 0.000 0.423 10 V N 1.438 121.319 119.914 -0.055 0.000 2.287 10 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 10 V C 2.077 178.169 176.094 -0.003 0.000 1.053 10 V CA 1.494 63.786 62.300 -0.013 0.000 1.027 10 V CB -0.714 31.117 31.823 0.013 0.000 0.646 10 V HN 0.147 nan 8.190 nan 0.000 0.447 11 F N 0.474 120.311 119.950 -0.188 0.000 2.046 11 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 11 F C 2.103 177.826 175.800 -0.129 0.000 1.123 11 F CA 1.882 59.770 58.000 -0.186 0.000 1.199 11 F CB -0.438 38.432 39.000 -0.215 0.000 0.972 11 F HN 0.015 nan 8.300 nan 0.000 0.474 12 L N -0.182 121.162 121.223 0.201 0.000 2.083 12 L HA -0.142 4.197 4.340 -0.000 0.000 0.209 12 L C 2.766 179.651 176.870 0.025 0.000 1.083 12 L CA 1.266 56.177 54.840 0.118 0.000 0.752 12 L CB -1.564 40.476 42.059 -0.031 0.000 0.899 12 L HN 0.388 nan 8.230 nan 0.000 0.433 13 G N -0.361 108.439 108.800 -0.000 0.000 2.414 13 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.215 13 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.215 13 G C 1.729 176.656 174.900 0.045 0.000 1.188 13 G CA 0.468 45.576 45.100 0.014 0.000 0.783 13 G HN 0.203 nan 8.290 nan 0.000 0.537 14 R N -0.766 119.756 120.500 0.036 0.000 2.096 14 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 14 R C 2.626 179.009 176.300 0.139 0.000 1.127 14 R CA 1.285 57.471 56.100 0.142 0.000 0.968 14 R CB -0.827 29.513 30.300 0.066 0.000 0.861 14 R HN 0.445 nan 8.270 nan 0.000 0.440 15 c N 0.565 119.140 118.600 -0.040 0.000 2.442 15 c HA -0.123 4.447 4.570 -0.000 0.000 0.279 15 c C 2.508 176.635 174.090 0.061 0.000 1.237 15 c CA 1.146 57.443 56.329 -0.053 0.000 1.722 15 c CB -0.632 41.810 42.510 -0.114 0.000 2.056 15 c HN 0.409 nan 8.230 nan 0.000 0.469 16 K N 0.797 121.231 120.400 0.058 0.000 2.063 16 K HA -0.194 4.125 4.320 -0.000 0.000 0.208 16 K C 1.779 178.417 176.600 0.062 0.000 1.048 16 K CA 2.418 58.740 56.287 0.059 0.000 0.928 16 K CB -0.616 31.909 32.500 0.041 0.000 0.713 16 K HN 0.631 nan 8.250 nan 0.000 0.442 17 D N -0.906 119.538 120.400 0.074 0.000 2.123 17 D HA -0.229 4.410 4.640 -0.000 0.000 0.196 17 D C 1.785 178.087 176.300 0.003 0.000 0.992 17 D CA 1.262 55.293 54.000 0.053 0.000 0.833 17 D CB -0.248 40.617 40.800 0.109 0.000 0.954 17 D HN 0.355 nan 8.370 nan 0.000 0.455 18 Y N 1.345 121.576 120.300 -0.115 0.000 2.089 18 Y HA -0.123 4.427 4.550 -0.000 0.000 0.282 18 Y C 2.379 178.219 175.900 -0.101 0.000 1.139 18 Y CA 2.383 60.354 58.100 -0.215 0.000 1.123 18 Y CB -0.653 37.655 38.460 -0.254 0.000 0.980 18 Y HN 0.044 nan 8.280 nan 0.000 0.493 19 E N -0.072 120.265 120.200 0.229 0.000 2.055 19 E HA -0.275 4.075 4.350 -0.000 0.000 0.209 19 E C 1.930 178.559 176.600 0.049 0.000 1.036 19 E CA 2.427 58.916 56.400 0.149 0.000 0.849 19 E CB -0.336 29.424 29.700 0.100 0.000 0.767 19 E HN 0.469 nan 8.360 nan 0.000 0.461 20 I N 0.234 120.813 120.570 0.015 0.000 2.617 20 I HA -0.104 4.066 4.170 -0.000 0.000 0.256 20 I C 2.370 178.452 176.117 -0.059 0.000 1.167 20 I CA 1.772 63.062 61.300 -0.015 0.000 1.469 20 I CB -0.877 37.118 38.000 -0.009 0.000 1.098 20 I HN 0.379 nan 8.210 nan 0.000 0.436 21 T N -3.831 110.658 114.554 -0.108 0.000 3.130 21 T HA 0.221 4.571 4.350 -0.000 0.000 0.288 21 T C 1.621 176.158 174.700 -0.272 0.000 0.936 21 T CA -0.396 61.612 62.100 -0.154 0.000 0.897 21 T CB 0.510 69.307 68.868 -0.118 0.000 1.178 21 T HN -0.082 nan 8.240 nan 0.000 0.543 22 R N 1.014 121.251 120.500 -0.437 0.000 2.051 22 R HA 0.245 4.585 4.340 -0.000 0.000 0.225 22 R C 0.178 176.018 176.300 -0.767 0.000 1.155 22 R CA 1.144 56.824 56.100 -0.701 0.000 0.945 22 R CB -0.682 28.962 30.300 -1.093 0.000 0.840 22 R HN 0.502 nan 8.270 nan 0.000 0.432 23 Y N 0.829 120.800 120.300 -0.548 0.000 2.669 23 Y HA 0.293 4.843 4.550 -0.000 0.000 0.302 23 Y C 1.427 177.222 175.900 -0.175 0.000 1.000 23 Y CA -0.354 57.576 58.100 -0.283 0.000 1.222 23 Y CB -0.217 38.118 38.460 -0.208 0.000 1.209 23 Y HN -0.098 nan 8.280 nan 0.000 0.571 24 L N -0.314 120.855 121.223 -0.089 0.000 2.085 24 L HA -0.329 4.011 4.340 -0.000 0.000 0.218 24 L C 1.372 178.238 176.870 -0.006 0.000 1.080 24 L CA 1.739 56.552 54.840 -0.045 0.000 0.776 24 L CB -0.051 41.966 42.059 -0.070 0.000 0.891 24 L HN 0.374 nan 8.230 nan 0.000 0.437 25 D N -0.993 119.402 120.400 -0.008 0.000 2.346 25 D HA 0.039 4.679 4.640 -0.000 0.000 0.206 25 D C 2.014 178.333 176.300 0.031 0.000 1.001 25 D CA 0.673 54.676 54.000 0.005 0.000 0.871 25 D CB 0.443 41.235 40.800 -0.013 0.000 0.943 25 D HN 0.301 nan 8.370 nan 0.000 0.518 26 I N 0.002 120.617 120.570 0.074 0.000 2.628 26 I HA 0.043 4.213 4.170 -0.000 0.000 0.255 26 I C 0.861 177.025 176.117 0.079 0.000 1.119 26 I CA 0.573 61.926 61.300 0.089 0.000 1.448 26 I CB 0.234 38.331 38.000 0.161 0.000 1.133 26 I HN -0.197 nan 8.210 nan 0.000 0.438 27 L N 0.516 121.802 121.223 0.106 0.000 2.354 27 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 27 L C -2.451 174.478 176.870 0.099 0.000 1.005 27 L CA -1.951 52.945 54.840 0.093 0.000 0.819 27 L CB 1.672 43.793 42.059 0.103 0.000 1.311 27 L HN -0.191 nan 8.230 nan 0.000 0.423 28 P HA 0.208 nan 4.420 nan 0.000 0.272 28 P C -0.991 176.370 177.300 0.101 0.000 1.230 28 P CA -0.603 62.541 63.100 0.073 0.000 0.788 28 P CB 0.483 32.216 31.700 0.055 0.000 0.949 29 R N 0.697 121.247 120.500 0.085 0.000 2.560 29 R HA 0.400 4.740 4.340 -0.000 0.000 0.270 29 R C -0.114 176.228 176.300 0.069 0.000 1.074 29 R CA -0.884 55.275 56.100 0.099 0.000 1.140 29 R CB 0.254 30.599 30.300 0.075 0.000 1.073 29 R HN 0.278 nan 8.270 nan 0.000 0.527 30 V N 1.958 121.907 119.914 0.058 0.000 2.863 30 V HA 0.146 4.266 4.120 -0.000 0.000 0.307 30 V C 1.828 177.941 176.094 0.032 0.000 1.061 30 V CA -0.134 62.182 62.300 0.027 0.000 1.024 30 V CB 1.538 33.356 31.823 -0.009 0.000 1.049 30 V HN 0.744 nan 8.190 nan 0.000 0.471 31 R N 1.856 122.371 120.500 0.025 0.000 2.073 31 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 31 R C 0.923 177.243 176.300 0.034 0.000 1.120 31 R CA 0.996 57.114 56.100 0.029 0.000 0.967 31 R CB -0.046 30.269 30.300 0.025 0.000 0.862 31 R HN 0.790 nan 8.270 nan 0.000 0.436 32 S N 1.532 117.252 115.700 0.034 0.000 2.585 32 S HA 0.020 4.490 4.470 -0.000 0.000 0.273 32 S C -0.342 174.298 174.600 0.066 0.000 1.339 32 S CA -0.523 57.707 58.200 0.051 0.000 1.028 32 S CB 0.928 64.160 63.200 0.055 0.000 0.906 32 S HN 0.386 nan 8.310 nan 0.000 0.528 33 D N -0.137 120.310 120.400 0.079 0.000 2.387 33 D HA 0.144 4.784 4.640 -0.000 0.000 0.251 33 D C 0.748 177.128 176.300 0.134 0.000 1.141 33 D CA -0.704 53.350 54.000 0.089 0.000 0.987 33 D CB 0.870 41.715 40.800 0.075 0.000 1.116 33 D HN 0.427 nan 8.370 nan 0.000 0.491 34 c N 0.213 118.900 118.600 0.144 0.000 2.413 34 c HA -0.142 4.427 4.570 -0.000 0.000 0.276 34 c C 3.035 177.295 174.090 0.282 0.000 1.248 34 c CA 1.093 57.558 56.329 0.226 0.000 1.742 34 c CB -1.265 41.352 42.510 0.177 0.000 2.017 34 c HN 0.673 nan 8.230 nan 0.000 0.481 35 S N 0.956 116.768 115.700 0.187 0.000 2.383 35 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 35 S C 2.169 176.901 174.600 0.220 0.000 1.030 35 S CA 1.423 59.734 58.200 0.184 0.000 1.002 35 S CB -0.474 62.792 63.200 0.110 0.000 0.829 35 S HN 0.741 nan 8.310 nan 0.000 0.467 36 A N 1.425 124.353 122.820 0.179 0.000 1.898 36 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 36 A C 2.122 179.834 177.584 0.213 0.000 1.181 36 A CA 1.062 53.194 52.037 0.157 0.000 0.620 36 A CB -0.709 18.362 19.000 0.117 0.000 0.819 36 A HN 0.443 nan 8.150 nan 0.000 0.442 37 L N -1.591 119.809 121.223 0.296 0.000 2.083 37 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 37 L C 2.604 179.765 176.870 0.486 0.000 1.083 37 L CA 1.399 56.514 54.840 0.459 0.000 0.752 37 L CB -0.466 41.917 42.059 0.541 0.000 0.899 37 L HN 0.802 nan 8.230 nan 0.000 0.433 38 W N 1.711 123.068 121.300 0.094 0.000 2.355 38 W HA -0.244 4.415 4.660 -0.000 0.000 0.309 38 W C 2.292 178.733 176.519 -0.129 0.000 1.206 38 W CA 1.487 58.616 57.345 -0.359 0.000 1.284 38 W CB -0.039 29.199 29.460 -0.370 0.000 1.145 38 W HN 0.078 nan 8.180 nan 0.000 0.502 39 K N 0.178 120.539 120.400 -0.065 0.000 2.032 39 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 39 K C 1.600 178.112 176.600 -0.146 0.000 1.048 39 K CA 2.112 58.311 56.287 -0.146 0.000 0.927 39 K CB -0.511 31.999 32.500 0.015 0.000 0.712 39 K HN 0.030 nan 8.250 nan 0.000 0.441 40 D N 0.093 120.505 120.400 0.020 0.000 2.149 40 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 40 D C 1.712 178.039 176.300 0.044 0.000 0.990 40 D CA 1.012 55.068 54.000 0.093 0.000 0.839 40 D CB -0.127 40.827 40.800 0.258 0.000 0.948 40 D HN 0.108 nan 8.370 nan 0.000 0.460 41 F N 0.334 120.151 119.950 -0.221 0.000 2.206 41 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 41 F C 1.992 177.487 175.800 -0.509 0.000 1.090 41 F CA 0.721 58.425 58.000 -0.493 0.000 1.323 41 F CB -0.282 38.155 39.000 -0.938 0.000 1.028 41 F HN -0.191 nan 8.300 nan 0.000 0.492 42 F N 2.352 121.605 119.950 -1.161 0.000 2.128 42 F HA -0.086 4.440 4.527 -0.000 0.000 0.295 42 F C 2.591 177.679 175.800 -1.187 0.000 1.100 42 F CA 2.078 59.173 58.000 -1.508 0.000 1.260 42 F CB -0.835 37.263 39.000 -1.503 0.000 1.009 42 F HN 0.050 nan 8.300 nan 0.000 0.476 43 K N 0.481 120.488 120.400 -0.654 0.000 2.160 43 K HA -0.163 4.156 4.320 -0.000 0.000 0.206 43 K C 2.060 178.310 176.600 -0.584 0.000 1.047 43 K CA 1.480 57.450 56.287 -0.529 0.000 0.930 43 K CB -0.958 31.386 32.500 -0.259 0.000 0.720 43 K HN 0.220 nan 8.250 nan 0.000 0.450 44 A N 1.340 123.799 122.820 -0.601 0.000 1.986 44 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 44 A C 1.766 179.012 177.584 -0.563 0.000 1.171 44 A CA 1.646 53.319 52.037 -0.608 0.000 0.640 44 A CB -0.637 17.832 19.000 -0.885 0.000 0.811 44 A HN 0.720 nan 8.150 nan 0.000 0.451 45 F N -1.709 117.847 119.950 -0.657 0.000 2.871 45 F HA 0.335 4.861 4.527 -0.000 0.000 0.344 45 F C 0.642 176.151 175.800 -0.485 0.000 1.078 45 F CA -0.218 57.504 58.000 -0.463 0.000 1.149 45 F CB -0.525 38.308 39.000 -0.278 0.000 1.087 45 F HN 0.052 nan 8.300 nan 0.000 0.557 46 S N 0.461 115.273 115.700 -1.479 0.000 2.564 46 S HA 0.313 4.783 4.470 -0.000 0.000 0.278 46 S C 0.132 174.349 174.600 -0.639 0.000 1.333 46 S CA -0.095 57.260 58.200 -1.409 0.000 1.048 46 S CB 0.046 61.786 63.200 -2.434 0.000 0.900 46 S HN 0.379 nan 8.310 nan 0.000 0.505 47 F N -1.222 118.551 119.950 -0.296 0.000 2.973 47 F HA -0.202 4.324 4.527 -0.000 0.000 0.299 47 F C 0.600 176.329 175.800 -0.118 0.000 0.737 47 F CA 1.231 59.139 58.000 -0.152 0.000 1.151 47 F CB -2.179 36.730 39.000 -0.152 0.000 1.440 47 F HN 0.635 nan 8.300 nan 0.000 0.367 48 K N -0.120 120.267 120.400 -0.022 0.000 2.280 48 K HA 0.457 4.776 4.320 -0.000 0.000 0.234 48 K C 0.336 176.941 176.600 0.008 0.000 1.028 48 K CA -1.196 55.084 56.287 -0.011 0.000 0.882 48 K CB 0.792 33.262 32.500 -0.051 0.000 1.194 48 K HN -0.149 nan 8.250 nan 0.000 0.458 49 N N 2.224 120.931 118.700 0.012 0.000 2.525 49 N HA 0.067 4.807 4.740 -0.000 0.000 0.271 49 N C -1.698 173.826 175.510 0.022 0.000 1.194 49 N CA -1.482 51.579 53.050 0.018 0.000 0.964 49 N CB 0.680 39.174 38.487 0.012 0.000 1.126 49 N HN 0.362 nan 8.380 nan 0.000 0.452 50 P HA -0.148 nan 4.420 nan 0.000 0.218 50 P C 0.496 177.798 177.300 0.004 0.000 1.152 50 P CA 1.454 64.568 63.100 0.023 0.000 0.857 50 P CB 0.171 31.880 31.700 0.014 0.000 0.787 51 c N -0.294 118.305 118.600 -0.001 0.000 2.625 51 c HA 0.195 4.765 4.570 -0.000 0.000 0.285 51 c C 1.175 175.261 174.090 -0.006 0.000 1.279 51 c CA -0.395 55.928 56.329 -0.010 0.000 1.698 51 c CB -1.950 40.551 42.510 -0.013 0.000 1.821 51 c HN 0.235 nan 8.230 nan 0.000 0.600 52 D N 1.912 122.312 120.400 -0.001 0.000 2.943 52 D HA 0.386 5.026 4.640 -0.000 0.000 0.249 52 D C -0.308 175.985 176.300 -0.011 0.000 1.231 52 D CA 0.518 54.514 54.000 -0.007 0.000 0.979 52 D CB -0.180 40.614 40.800 -0.010 0.000 1.053 52 D HN 0.430 nan 8.370 nan 0.000 0.504 53 L N 0.719 121.942 121.223 0.000 0.000 2.479 53 L HA 0.513 4.853 4.340 -0.000 0.000 0.255 53 L C -0.463 176.422 176.870 0.024 0.000 1.026 53 L CA -1.001 53.843 54.840 0.007 0.000 0.842 53 L CB 2.448 44.535 42.059 0.048 0.000 1.444 53 L HN -0.004 nan 8.230 nan 0.000 0.409 54 D N 0.081 120.501 120.400 0.033 0.000 2.626 54 D HA 0.192 4.832 4.640 -0.000 0.000 0.278 54 D C 0.442 176.784 176.300 0.069 0.000 1.211 54 D CA -0.643 53.382 54.000 0.042 0.000 0.903 54 D CB 1.457 42.268 40.800 0.018 0.000 1.408 54 D HN 0.220 nan 8.370 nan 0.000 0.454 55 L N 0.366 121.622 121.223 0.055 0.000 2.270 55 L HA -0.090 4.250 4.340 -0.000 0.000 0.217 55 L C 2.222 179.132 176.870 0.067 0.000 1.107 55 L CA 2.378 57.245 54.840 0.045 0.000 0.772 55 L CB -1.586 40.487 42.059 0.023 0.000 0.902 55 L HN 0.802 nan 8.230 nan 0.000 0.439 56 G N -2.185 106.649 108.800 0.057 0.000 2.744 56 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.211 56 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.211 56 G C 1.652 176.591 174.900 0.064 0.000 1.146 56 G CA 0.530 45.665 45.100 0.058 0.000 0.787 56 G HN 0.363 nan 8.290 nan 0.000 0.534 57 S N 0.264 115.981 115.700 0.029 0.000 2.380 57 S HA -0.177 4.292 4.470 -0.000 0.000 0.229 57 S C 1.447 175.966 174.600 -0.136 0.000 1.043 57 S CA 1.222 59.355 58.200 -0.113 0.000 1.038 57 S CB -0.367 62.691 63.200 -0.236 0.000 0.872 57 S HN 0.547 nan 8.310 nan 0.000 0.456 58 Y N 0.970 121.400 120.300 0.217 0.000 2.571 58 Y HA 0.329 4.879 4.550 -0.000 0.000 0.275 58 Y C 1.650 177.779 175.900 0.383 0.000 1.179 58 Y CA -0.557 57.741 58.100 0.330 0.000 1.242 58 Y CB -0.079 38.705 38.460 0.540 0.000 1.126 58 Y HN 0.113 nan 8.280 nan 0.000 0.524 59 K N 0.694 121.299 120.400 0.340 0.000 2.032 59 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 59 K C 1.124 177.854 176.600 0.217 0.000 1.048 59 K CA 2.249 58.690 56.287 0.257 0.000 0.927 59 K CB 0.016 32.592 32.500 0.126 0.000 0.712 59 K HN 0.212 nan 8.250 nan 0.000 0.441 60 D N 0.097 120.596 120.400 0.165 0.000 2.097 60 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 60 D C 1.681 178.069 176.300 0.146 0.000 0.989 60 D CA 0.995 55.070 54.000 0.124 0.000 0.827 60 D CB -0.388 40.464 40.800 0.086 0.000 0.966 60 D HN 0.213 nan 8.370 nan 0.000 0.456 61 F N 1.026 121.015 119.950 0.064 0.000 2.043 61 F HA -0.247 4.279 4.527 -0.000 0.000 0.297 61 F C 2.059 177.800 175.800 -0.099 0.000 1.121 61 F CA 1.369 59.369 58.000 0.001 0.000 1.199 61 F CB -0.690 38.335 39.000 0.041 0.000 0.968 61 F HN -0.156 nan 8.300 nan 0.000 0.478 62 F N 0.556 120.480 119.950 -0.043 0.000 2.269 62 F HA -0.157 4.370 4.527 -0.000 0.000 0.301 62 F C 2.512 178.214 175.800 -0.162 0.000 1.082 62 F CA 1.706 59.578 58.000 -0.212 0.000 1.360 62 F CB -1.404 37.559 39.000 -0.061 0.000 1.041 62 F HN -0.038 nan 8.300 nan 0.000 0.512 63 T N -1.367 113.218 114.554 0.052 0.000 2.770 63 T HA -0.135 4.215 4.350 -0.000 0.000 0.263 63 T C 2.231 176.915 174.700 -0.027 0.000 1.039 63 T CA 1.678 63.797 62.100 0.032 0.000 1.142 63 T CB -0.342 68.552 68.868 0.043 0.000 0.868 63 T HN 0.164 nan 8.240 nan 0.000 0.435 64 S N 1.335 116.988 115.700 -0.079 0.000 2.406 64 S HA 0.113 4.582 4.470 -0.000 0.000 0.228 64 S C 2.243 176.750 174.600 -0.155 0.000 1.020 64 S CA 0.770 58.919 58.200 -0.085 0.000 0.965 64 S CB -0.206 62.964 63.200 -0.050 0.000 0.798 64 S HN 0.550 nan 8.310 nan 0.000 0.488 65 A N 0.322 122.944 122.820 -0.330 0.000 2.275 65 A HA 0.264 4.584 4.320 -0.000 0.000 0.212 65 A C 0.922 178.410 177.584 -0.161 0.000 1.201 65 A CA -0.056 51.770 52.037 -0.352 0.000 0.843 65 A CB -0.051 18.474 19.000 -0.792 0.000 0.873 65 A HN 0.311 nan 8.150 nan 0.000 0.492 66 Q N 1.490 121.252 119.800 -0.063 0.000 2.293 66 Q HA 0.313 4.653 4.340 -0.000 0.000 0.263 66 Q C -0.145 175.874 176.000 0.031 0.000 1.002 66 Q CA 0.544 56.367 55.803 0.032 0.000 0.910 66 Q CB 0.266 29.052 28.738 0.081 0.000 1.185 66 Q HN 0.651 nan 8.270 nan 0.000 0.401 67 Q N 1.833 121.662 119.800 0.048 0.000 2.169 67 Q HA 0.337 4.676 4.340 -0.000 0.000 0.234 67 Q C -0.751 175.283 176.000 0.057 0.000 0.980 67 Q CA -0.752 55.081 55.803 0.049 0.000 0.941 67 Q CB 1.026 29.799 28.738 0.058 0.000 1.199 67 Q HN 0.613 nan 8.270 nan 0.000 0.496 68 Q N 0.799 120.627 119.800 0.046 0.000 2.394 68 Q HA 0.349 4.688 4.340 -0.000 0.000 0.259 68 Q C -1.014 175.002 176.000 0.027 0.000 1.021 68 Q CA -0.864 54.959 55.803 0.034 0.000 0.805 68 Q CB 0.502 29.256 28.738 0.027 0.000 1.226 68 Q HN 0.266 nan 8.270 nan 0.000 0.476 69 L N 3.442 124.677 121.223 0.019 0.000 2.489 69 L HA 0.172 4.512 4.340 -0.000 0.000 0.285 69 L C -1.439 175.427 176.870 -0.006 0.000 1.259 69 L CA -1.159 53.685 54.840 0.006 0.000 0.828 69 L CB -1.095 40.943 42.059 -0.034 0.000 1.094 69 L HN 0.679 nan 8.230 nan 0.000 0.524 70 P HA 0.216 nan 4.420 nan 0.000 0.282 70 P C -1.042 176.245 177.300 -0.021 0.000 1.287 70 P CA -0.779 62.315 63.100 -0.009 0.000 0.792 70 P CB 0.987 32.684 31.700 -0.004 0.000 1.163 71 K N 0.787 121.177 120.400 -0.017 0.000 2.172 71 K HA 0.168 4.488 4.320 -0.000 0.000 0.276 71 K C 0.216 176.808 176.600 -0.012 0.000 1.013 71 K CA -0.300 55.975 56.287 -0.019 0.000 0.913 71 K CB -0.027 32.465 32.500 -0.013 0.000 1.055 71 K HN 0.366 nan 8.250 nan 0.000 0.461 72 N N 2.412 121.107 118.700 -0.009 0.000 2.800 72 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 72 N C -0.289 175.248 175.510 0.045 0.000 1.078 72 N CA 0.991 54.049 53.050 0.013 0.000 0.804 72 N CB -0.534 37.959 38.487 0.011 0.000 1.135 72 N HN 0.694 nan 8.380 nan 0.000 0.565 73 K N -0.198 120.224 120.400 0.036 0.000 2.435 73 K HA 0.187 4.507 4.320 -0.000 0.000 0.199 73 K C 0.395 177.075 176.600 0.133 0.000 1.153 73 K CA 0.045 56.388 56.287 0.094 0.000 0.974 73 K CB 1.023 33.534 32.500 0.018 0.000 0.997 73 K HN -0.066 nan 8.250 nan 0.000 0.547 74 V N 3.474 123.375 119.914 -0.023 0.000 2.617 74 V HA -0.034 4.086 4.120 -0.000 0.000 0.304 74 V C 0.238 176.188 176.094 -0.240 0.000 1.040 74 V CA 0.653 62.843 62.300 -0.184 0.000 1.149 74 V CB 0.357 31.928 31.823 -0.419 0.000 0.914 74 V HN 0.252 nan 8.190 nan 0.000 0.487 75 M N 5.687 125.135 119.600 -0.253 0.000 2.465 75 M HA 0.659 5.139 4.480 -0.000 0.000 0.316 75 M C -1.874 174.287 176.300 -0.230 0.000 1.121 75 M CA -0.376 54.779 55.300 -0.242 0.000 0.934 75 M CB 1.880 34.366 32.600 -0.190 0.000 1.692 75 M HN 0.462 nan 8.290 nan 0.000 0.444 76 F N 3.293 123.381 119.950 0.229 0.000 2.561 76 F HA 0.802 5.328 4.527 -0.000 0.000 0.321 76 F C -0.725 175.283 175.800 0.348 0.000 1.065 76 F CA -0.333 57.823 58.000 0.259 0.000 0.934 76 F CB 1.602 40.720 39.000 0.196 0.000 1.215 76 F HN 0.627 nan 8.300 nan 0.000 0.471 77 W N -0.557 121.002 121.300 0.431 0.000 3.075 77 W HA 0.771 5.431 4.660 -0.000 0.000 0.334 77 W C -1.947 174.746 176.519 0.290 0.000 1.243 77 W CA -1.289 56.199 57.345 0.237 0.000 1.170 77 W CB 1.378 30.868 29.460 0.050 0.000 1.452 77 W HN 0.362 nan 8.180 nan 0.000 0.572 78 S N 0.268 116.190 115.700 0.370 0.000 2.619 78 S HA 0.507 4.977 4.470 -0.000 0.000 0.280 78 S C 0.413 175.198 174.600 0.308 0.000 1.150 78 S CA 0.077 58.436 58.200 0.265 0.000 0.978 78 S CB 1.254 64.568 63.200 0.191 0.000 1.041 78 S HN 1.467 nan 8.310 nan 0.000 0.485 79 G N 1.552 110.575 108.800 0.373 0.000 2.296 79 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.282 79 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.282 79 G C 0.359 175.390 174.900 0.218 0.000 1.014 79 G CA 0.764 46.021 45.100 0.261 0.000 0.812 79 G HN 1.657 nan 8.290 nan 0.000 0.508 80 V N -4.634 115.455 119.914 0.291 0.000 3.028 80 V HA 0.455 4.575 4.120 -0.000 0.000 0.418 80 V C 1.233 177.297 176.094 -0.050 0.000 1.433 80 V CA 0.035 62.395 62.300 0.100 0.000 1.543 80 V CB -0.876 30.976 31.823 0.047 0.000 1.329 80 V HN 0.369 nan 8.190 nan 0.000 0.646 81 Y N 2.127 122.244 120.300 -0.306 0.000 2.002 81 Y HA -0.284 4.266 4.550 -0.000 0.000 0.268 81 Y C 2.126 177.822 175.900 -0.340 0.000 1.177 81 Y CA 2.800 60.455 58.100 -0.742 0.000 1.111 81 Y CB -0.045 38.048 38.460 -0.612 0.000 0.952 81 Y HN 0.457 nan 8.280 nan 0.000 0.491 82 D N -0.267 120.196 120.400 0.106 0.000 2.092 82 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 82 D C 1.926 178.221 176.300 -0.009 0.000 0.994 82 D CA 1.956 56.001 54.000 0.075 0.000 0.828 82 D CB -0.295 40.540 40.800 0.058 0.000 0.963 82 D HN 0.494 nan 8.370 nan 0.000 0.450 83 E N 1.169 121.350 120.200 -0.032 0.000 2.077 83 E HA -0.087 4.262 4.350 -0.000 0.000 0.193 83 E C 2.060 178.629 176.600 -0.052 0.000 0.989 83 E CA 1.096 57.477 56.400 -0.033 0.000 0.800 83 E CB -0.374 29.298 29.700 -0.046 0.000 0.746 83 E HN 0.250 nan 8.360 nan 0.000 0.452 84 A N 0.623 123.352 122.820 -0.152 0.000 1.877 84 A HA -0.227 4.092 4.320 -0.000 0.000 0.216 84 A C 1.777 179.190 177.584 -0.284 0.000 1.186 84 A CA 1.917 53.821 52.037 -0.222 0.000 0.620 84 A CB -0.860 17.893 19.000 -0.411 0.000 0.822 84 A HN 0.304 nan 8.150 nan 0.000 0.443 85 H N -0.001 118.844 119.070 -0.374 0.000 2.389 85 H HA -0.063 4.493 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 1.490 57.377 56.048 -0.270 0.000 1.345 85 H CB -0.038 29.467 29.762 -0.429 0.000 1.393 85 H HN 0.447 nan 8.280 nan 0.000 0.520 86 D N -0.343 120.096 120.400 0.065 0.000 2.117 86 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 86 D C 1.853 178.234 176.300 0.137 0.000 0.987 86 D CA 1.007 55.061 54.000 0.091 0.000 0.829 86 D CB -0.367 40.483 40.800 0.083 0.000 0.961 86 D HN 0.360 nan 8.370 nan 0.000 0.460 87 Y N 1.706 122.009 120.300 0.005 0.000 2.200 87 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 87 Y C 2.266 178.229 175.900 0.105 0.000 1.137 87 Y CA 1.210 59.341 58.100 0.051 0.000 1.163 87 Y CB -0.531 37.955 38.460 0.044 0.000 0.988 87 Y HN -0.072 nan 8.280 nan 0.000 0.518 88 A N 0.183 123.052 122.820 0.080 0.000 2.019 88 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 88 A C 1.339 178.921 177.584 -0.003 0.000 1.164 88 A CA 1.260 53.335 52.037 0.063 0.000 0.644 88 A CB -0.934 18.072 19.000 0.011 0.000 0.805 88 A HN 0.718 nan 8.150 nan 0.000 0.449 89 N N -1.074 117.635 118.700 0.015 0.000 2.727 89 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 89 N C -0.599 174.941 175.510 0.051 0.000 1.040 89 N CA 0.495 53.556 53.050 0.019 0.000 0.712 89 N CB -1.414 37.052 38.487 -0.035 0.000 0.912 89 N HN 0.464 nan 8.380 nan 0.000 0.545 90 T N -0.840 113.783 114.554 0.114 0.000 3.704 90 T HA -0.130 4.220 4.350 -0.000 0.000 0.388 90 T C 1.256 176.102 174.700 0.243 0.000 0.763 90 T CA 1.661 63.886 62.100 0.207 0.000 2.005 90 T CB -1.880 67.061 68.868 0.122 0.000 1.752 90 T HN 1.220 nan 8.240 nan 0.000 0.747 91 G N 0.477 109.399 108.800 0.203 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 1.003 175.936 174.900 0.056 0.000 0.977 91 G CA 1.111 46.306 45.100 0.159 0.000 0.634 91 G HN 0.685 nan 8.290 nan 0.000 0.539 92 R N 0.017 120.525 120.500 0.013 0.000 2.066 92 R HA 0.082 4.422 4.340 -0.000 0.000 0.232 92 R C 2.557 178.770 176.300 -0.146 0.000 1.131 92 R CA 1.739 57.806 56.100 -0.054 0.000 0.955 92 R CB -0.166 30.101 30.300 -0.057 0.000 0.851 92 R HN 0.466 nan 8.270 nan 0.000 0.432 93 K N -1.650 118.618 120.400 -0.220 0.000 2.190 93 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 93 K C -0.445 175.764 176.600 -0.652 0.000 1.045 93 K CA 0.650 56.646 56.287 -0.485 0.000 0.976 93 K CB 0.530 32.665 32.500 -0.608 0.000 0.849 93 K HN -0.069 nan 8.250 nan 0.000 0.468 94 Y N -0.094 120.132 120.300 -0.123 0.000 2.588 94 Y HA 0.322 4.871 4.550 -0.000 0.000 0.343 94 Y C -0.397 175.474 175.900 -0.049 0.000 1.065 94 Y CA -1.587 56.462 58.100 -0.084 0.000 1.038 94 Y CB 1.259 39.667 38.460 -0.086 0.000 1.297 94 Y HN -0.049 nan 8.280 nan 0.000 0.467 95 I N -0.221 120.439 120.570 0.150 0.000 2.607 95 I HA 0.940 5.110 4.170 -0.000 0.000 0.305 95 I C -0.259 175.931 176.117 0.122 0.000 0.995 95 I CA -0.476 60.885 61.300 0.102 0.000 1.148 95 I CB 2.150 40.193 38.000 0.073 0.000 1.323 95 I HN 0.678 nan 8.210 nan 0.000 0.461 96 T N 1.800 116.409 114.554 0.093 0.000 2.907 96 T HA 0.356 4.706 4.350 -0.000 0.000 0.290 96 T C 0.627 175.304 174.700 -0.038 0.000 1.066 96 T CA -0.766 61.388 62.100 0.089 0.000 1.012 96 T CB 1.616 70.456 68.868 -0.047 0.000 1.184 96 T HN 0.738 nan 8.240 nan 0.000 0.522 97 L N 0.946 121.931 121.223 -0.396 0.000 2.043 97 L HA -0.033 4.306 4.340 -0.000 0.000 0.212 97 L C 2.221 179.092 176.870 0.001 0.000 1.075 97 L CA 2.058 56.512 54.840 -0.645 0.000 0.752 97 L CB -1.214 40.566 42.059 -0.464 0.000 0.891 97 L HN 0.797 nan 8.230 nan 0.000 0.432 98 E N -0.112 120.227 120.200 0.231 0.000 2.396 98 E HA -0.168 4.182 4.350 -0.000 0.000 0.200 98 E C 1.592 178.375 176.600 0.305 0.000 1.023 98 E CA 1.109 57.704 56.400 0.326 0.000 0.857 98 E CB -0.369 29.537 29.700 0.343 0.000 0.775 98 E HN 0.609 nan 8.360 nan 0.000 0.525 99 D N -0.316 120.177 120.400 0.155 0.000 2.354 99 D HA -0.017 4.622 4.640 -0.000 0.000 0.209 99 D C 0.669 176.833 176.300 -0.227 0.000 1.015 99 D CA 0.530 54.470 54.000 -0.100 0.000 0.867 99 D CB 0.106 40.755 40.800 -0.253 0.000 0.933 99 D HN 0.242 nan 8.370 nan 0.000 0.520 100 T N -0.989 113.562 114.554 -0.004 0.000 2.849 100 T HA 0.129 4.479 4.350 -0.000 0.000 0.284 100 T C 1.429 176.069 174.700 -0.099 0.000 1.004 100 T CA -0.752 61.349 62.100 0.001 0.000 1.021 100 T CB 1.748 70.651 68.868 0.060 0.000 1.013 100 T HN -0.194 nan 8.240 nan 0.000 0.527 101 L N 2.284 123.259 121.223 -0.413 0.000 1.978 101 L HA 0.075 4.415 4.340 -0.000 0.000 0.218 101 L C -0.867 175.848 176.870 -0.259 0.000 1.075 101 L CA 2.152 56.529 54.840 -0.772 0.000 0.767 101 L CB -1.746 39.944 42.059 -0.615 0.000 0.890 101 L HN 0.581 nan 8.230 nan 0.000 0.434 102 P HA -0.093 nan 4.420 nan 0.000 0.215 102 P C 1.618 179.090 177.300 0.287 0.000 1.153 102 P CA 1.845 65.034 63.100 0.148 0.000 0.853 102 P CB -0.418 31.409 31.700 0.211 0.000 0.788 103 G N -1.421 107.574 108.800 0.326 0.000 2.404 103 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 103 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 103 G C 1.602 176.785 174.900 0.471 0.000 1.174 103 G CA 0.537 45.962 45.100 0.540 0.000 0.780 103 G HN 0.231 nan 8.290 nan 0.000 0.537 104 Y N 0.870 121.298 120.300 0.213 0.000 2.181 104 Y HA -0.082 4.468 4.550 -0.000 0.000 0.288 104 Y C 2.919 178.893 175.900 0.123 0.000 1.146 104 Y CA 1.860 60.091 58.100 0.217 0.000 1.164 104 Y CB -0.078 38.573 38.460 0.318 0.000 0.982 104 Y HN 0.128 nan 8.280 nan 0.000 0.515 105 M N -0.892 118.816 119.600 0.180 0.000 2.067 105 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 105 M C 1.367 177.601 176.300 -0.109 0.000 1.069 105 M CA 1.305 56.553 55.300 -0.086 0.000 1.117 105 M CB -0.254 32.101 32.600 -0.408 0.000 1.334 105 M HN 0.219 nan 8.290 nan 0.000 0.407 106 L N -0.268 120.973 121.223 0.029 0.000 2.592 106 L HA 0.109 4.449 4.340 -0.000 0.000 0.227 106 L C 0.439 177.596 176.870 0.479 0.000 1.127 106 L CA 0.220 55.119 54.840 0.099 0.000 0.884 106 L CB -1.974 39.987 42.059 -0.164 0.000 1.065 106 L HN 0.248 nan 8.230 nan 0.000 0.457 107 N N 0.757 119.724 118.700 0.444 0.000 2.365 107 N HA -0.109 4.630 4.740 -0.000 0.000 0.265 107 N C 0.951 176.580 175.510 0.197 0.000 1.288 107 N CA 0.962 54.228 53.050 0.360 0.000 0.869 107 N CB 0.384 38.980 38.487 0.183 0.000 1.071 107 N HN 0.158 nan 8.380 nan 0.000 0.480 108 S N -0.096 115.706 115.700 0.171 0.000 2.929 108 S HA -0.216 4.254 4.470 -0.000 0.000 0.271 108 S C 0.232 174.932 174.600 0.166 0.000 1.295 108 S CA 0.611 58.862 58.200 0.085 0.000 1.277 108 S CB -1.780 61.419 63.200 -0.002 0.000 1.557 108 S HN 0.545 nan 8.310 nan 0.000 0.666 109 L N 1.447 122.855 121.223 0.308 0.000 2.439 109 L HA 0.560 4.900 4.340 -0.000 0.000 0.261 109 L C 0.342 177.472 176.870 0.433 0.000 1.153 109 L CA -0.505 54.552 54.840 0.362 0.000 0.808 109 L CB 0.650 42.925 42.059 0.360 0.000 1.126 109 L HN 0.038 nan 8.230 nan 0.000 0.460 110 V N 1.108 121.242 119.914 0.368 0.000 2.531 110 V HA 0.517 4.637 4.120 -0.000 0.000 0.301 110 V C -0.944 175.354 176.094 0.339 0.000 1.034 110 V CA -0.426 61.988 62.300 0.190 0.000 0.865 110 V CB 1.394 33.276 31.823 0.098 0.000 0.995 110 V HN 0.883 nan 8.190 nan 0.000 0.424 111 W N 4.471 125.765 121.300 -0.009 0.000 3.146 111 W HA 0.794 5.454 4.660 -0.000 0.000 0.319 111 W C -1.189 175.236 176.519 -0.156 0.000 1.258 111 W CA -1.071 56.243 57.345 -0.051 0.000 1.189 111 W CB 0.960 30.336 29.460 -0.140 0.000 1.412 111 W HN 0.865 nan 8.180 nan 0.000 0.567 112 c N 0.793 119.440 118.600 0.078 0.000 3.303 112 c HA 0.931 5.501 4.570 -0.000 0.000 0.340 112 c C 0.430 174.693 174.090 0.288 0.000 1.274 112 c CA -0.169 56.161 56.329 0.003 0.000 1.234 112 c CB 1.226 43.717 42.510 -0.031 0.000 1.532 112 c HN 1.500 nan 8.230 nan 0.000 0.483 113 G N 0.657 109.647 108.800 0.317 0.000 2.547 113 G HA2 0.672 4.632 3.960 -0.000 0.000 0.291 113 G HA3 0.672 4.632 3.960 -0.000 0.000 0.291 113 G C -0.936 174.037 174.900 0.121 0.000 1.211 113 G CA -0.122 45.151 45.100 0.287 0.000 0.950 113 G HN 1.335 nan 8.290 nan 0.000 0.504 114 Q N -1.689 118.141 119.800 0.050 0.000 2.482 114 Q HA 0.440 4.780 4.340 -0.000 0.000 0.286 114 Q C 0.134 176.152 176.000 0.031 0.000 1.007 114 Q CA -1.017 54.805 55.803 0.031 0.000 0.801 114 Q CB 1.865 30.613 28.738 0.017 0.000 1.455 114 Q HN 0.435 nan 8.270 nan 0.000 0.398 115 R N 0.333 120.874 120.500 0.069 0.000 2.127 115 R HA 0.216 4.556 4.340 -0.000 0.000 0.217 115 R C 0.553 176.984 176.300 0.218 0.000 1.074 115 R CA 0.887 57.069 56.100 0.138 0.000 0.991 115 R CB 0.083 30.434 30.300 0.086 0.000 0.895 115 R HN 0.648 nan 8.270 nan 0.000 0.450 116 A N 2.100 125.002 122.820 0.136 0.000 2.407 116 A HA 0.120 4.440 4.320 -0.000 0.000 0.248 116 A C -0.093 177.614 177.584 0.206 0.000 1.082 116 A CA -0.506 51.615 52.037 0.141 0.000 0.785 116 A CB 0.187 19.229 19.000 0.070 0.000 1.020 116 A HN 0.236 nan 8.150 nan 0.000 0.489 117 N N 2.252 121.103 118.700 0.253 0.000 2.395 117 N HA 0.042 4.782 4.740 -0.000 0.000 0.246 117 N C -1.580 174.004 175.510 0.124 0.000 1.246 117 N CA -0.356 52.886 53.050 0.320 0.000 0.879 117 N CB 0.561 39.192 38.487 0.241 0.000 1.098 117 N HN 0.500 nan 8.380 nan 0.000 0.444 118 P HA 0.037 nan 4.420 nan 0.000 0.242 118 P C 0.604 177.961 177.300 0.095 0.000 1.197 118 P CA 0.689 63.914 63.100 0.207 0.000 0.765 118 P CB 0.398 32.202 31.700 0.173 0.000 0.936 119 G N -0.297 108.382 108.800 -0.201 0.000 2.201 119 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.212 119 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.212 119 G C -0.176 174.587 174.900 -0.228 0.000 0.994 119 G CA -0.070 44.473 45.100 -0.928 0.000 0.644 119 G HN 0.461 nan 8.290 nan 0.000 0.508 120 F N -0.606 119.271 119.950 -0.122 0.000 2.631 120 F HA 0.770 5.297 4.527 -0.000 0.000 0.308 120 F C -0.981 174.890 175.800 0.119 0.000 1.097 120 F CA -2.677 55.378 58.000 0.091 0.000 0.952 120 F CB 0.675 39.892 39.000 0.362 0.000 1.307 120 F HN -0.055 nan 8.300 nan 0.000 0.450 121 N N 1.472 120.237 118.700 0.107 0.000 2.472 121 N HA 0.210 4.949 4.740 -0.000 0.000 0.277 121 N C -0.191 175.330 175.510 0.019 0.000 1.081 121 N CA 0.070 53.113 53.050 -0.012 0.000 0.973 121 N CB 1.306 39.822 38.487 0.048 0.000 1.105 121 N HN 0.925 nan 8.380 nan 0.000 0.470 122 E N 1.780 121.932 120.200 -0.080 0.000 2.526 122 E HA 0.107 4.456 4.350 -0.000 0.000 0.208 122 E C 0.554 177.170 176.600 0.026 0.000 0.997 122 E CA 0.051 56.453 56.400 0.003 0.000 0.961 122 E CB 0.877 30.533 29.700 -0.074 0.000 1.030 122 E HN 0.510 nan 8.360 nan 0.000 0.483 123 K N 0.184 120.590 120.400 0.010 0.000 2.240 123 K HA 0.178 4.497 4.320 -0.000 0.000 0.202 123 K C 0.349 176.967 176.600 0.030 0.000 1.053 123 K CA 0.393 56.690 56.287 0.017 0.000 0.973 123 K CB 1.312 33.814 32.500 0.004 0.000 0.924 123 K HN -0.104 nan 8.250 nan 0.000 0.477 124 V N 0.031 119.964 119.914 0.032 0.000 3.178 124 V HA 0.351 4.471 4.120 -0.000 0.000 0.302 124 V C -1.883 174.234 176.094 0.039 0.000 1.262 124 V CA -0.841 61.480 62.300 0.035 0.000 1.030 124 V CB 2.010 33.847 31.823 0.024 0.000 1.074 124 V HN 0.196 nan 8.190 nan 0.000 0.438 125 c N 5.641 124.261 118.600 0.033 0.000 2.634 125 c HA 0.702 5.272 4.570 -0.000 0.000 0.313 125 c C -2.452 171.647 174.090 0.015 0.000 1.198 125 c CA -0.950 55.392 56.329 0.020 0.000 1.605 125 c CB 2.064 44.575 42.510 0.003 0.000 2.196 125 c HN 0.860 nan 8.230 nan 0.000 0.486 126 P HA 0.094 nan 4.420 nan 0.000 0.270 126 P C -0.965 176.353 177.300 0.029 0.000 1.223 126 P CA 0.314 63.422 63.100 0.015 0.000 0.785 126 P CB 0.606 32.308 31.700 0.004 0.000 0.923 127 D N 0.242 120.670 120.400 0.047 0.000 2.341 127 D HA 0.027 4.667 4.640 -0.000 0.000 0.245 127 D C 1.182 177.559 176.300 0.129 0.000 1.106 127 D CA -0.411 53.642 54.000 0.088 0.000 0.905 127 D CB 0.209 41.057 40.800 0.081 0.000 1.202 127 D HN 0.219 nan 8.370 nan 0.000 0.426 128 F N 3.003 122.955 119.950 0.004 0.000 2.067 128 F HA -0.362 4.165 4.527 -0.000 0.000 0.295 128 F C 1.942 177.760 175.800 0.031 0.000 1.142 128 F CA 2.161 60.175 58.000 0.022 0.000 1.230 128 F CB -0.334 38.682 39.000 0.028 0.000 0.941 128 F HN 0.445 nan 8.300 nan 0.000 0.518 129 K N -0.216 120.348 120.400 0.273 0.000 2.293 129 K HA -0.169 4.150 4.320 -0.000 0.000 0.204 129 K C 1.789 178.414 176.600 0.041 0.000 1.045 129 K CA 1.846 58.219 56.287 0.143 0.000 0.933 129 K CB -1.235 31.364 32.500 0.164 0.000 0.736 129 K HN 0.403 nan 8.250 nan 0.000 0.463 130 T N 0.112 114.683 114.554 0.029 0.000 2.867 130 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 130 T C 1.014 175.703 174.700 -0.018 0.000 1.057 130 T CA 0.727 62.833 62.100 0.009 0.000 1.136 130 T CB -0.217 68.659 68.868 0.013 0.000 0.874 130 T HN 0.213 nan 8.240 nan 0.000 0.466 131 c N 3.045 121.613 118.600 -0.053 0.000 2.382 131 c HA 0.473 5.043 4.570 -0.000 0.000 0.363 131 c C -1.921 172.121 174.090 -0.080 0.000 1.213 131 c CA -1.924 54.365 56.329 -0.066 0.000 2.363 131 c CB 0.974 43.434 42.510 -0.083 0.000 2.397 131 c HN 0.327 nan 8.230 nan 0.000 0.573 132 P HA 0.086 nan 4.420 nan 0.000 0.272 132 P C 0.835 178.094 177.300 -0.068 0.000 1.223 132 P CA 0.088 63.160 63.100 -0.046 0.000 0.784 132 P CB 0.357 32.041 31.700 -0.026 0.000 0.923 133 V N 0.769 120.649 119.914 -0.057 0.000 2.282 133 V HA -0.314 3.805 4.120 -0.000 0.000 0.249 133 V C 2.541 178.623 176.094 -0.020 0.000 1.057 133 V CA 2.251 64.517 62.300 -0.056 0.000 1.032 133 V CB -2.072 29.742 31.823 -0.015 0.000 0.645 133 V HN 0.627 nan 8.190 nan 0.000 0.447 134 Q N 2.053 121.854 119.800 0.001 0.000 2.308 134 Q HA -0.179 4.161 4.340 -0.000 0.000 0.209 134 Q C 2.033 178.052 176.000 0.032 0.000 0.985 134 Q CA 2.607 58.425 55.803 0.026 0.000 0.881 134 Q CB -0.628 28.123 28.738 0.021 0.000 0.917 134 Q HN 0.690 nan 8.270 nan 0.000 0.443 135 A N 1.596 124.420 122.820 0.007 0.000 1.901 135 A HA -0.018 4.302 4.320 -0.000 0.000 0.210 135 A C 2.277 179.866 177.584 0.009 0.000 1.208 135 A CA 0.787 52.836 52.037 0.019 0.000 0.644 135 A CB -0.468 18.528 19.000 -0.007 0.000 0.863 135 A HN 0.345 nan 8.150 nan 0.000 0.454 136 R N 0.444 120.897 120.500 -0.077 0.000 2.117 136 R HA -0.161 4.178 4.340 -0.000 0.000 0.243 136 R C 0.767 177.048 176.300 -0.032 0.000 1.143 136 R CA 1.994 57.979 56.100 -0.191 0.000 0.968 136 R CB -0.181 29.838 30.300 -0.468 0.000 0.863 136 R HN 0.622 nan 8.270 nan 0.000 0.444 137 E N -0.310 119.932 120.200 0.069 0.000 2.501 137 E HA 0.021 4.371 4.350 -0.000 0.000 0.200 137 E C 1.133 177.818 176.600 0.141 0.000 1.016 137 E CA -0.041 56.503 56.400 0.239 0.000 0.921 137 E CB 0.784 30.611 29.700 0.212 0.000 1.034 137 E HN 0.225 nan 8.360 nan 0.000 0.468 138 S N 0.645 116.441 115.700 0.159 0.000 2.365 138 S HA -0.225 4.244 4.470 -0.000 0.000 0.225 138 S C 1.589 176.351 174.600 0.270 0.000 1.039 138 S CA 1.361 59.689 58.200 0.213 0.000 1.033 138 S CB -0.105 63.284 63.200 0.316 0.000 0.887 138 S HN 0.439 nan 8.310 nan 0.000 0.447 139 F N 0.004 120.024 119.950 0.117 0.000 2.104 139 F HA 0.150 4.677 4.527 -0.000 0.000 0.288 139 F C 1.808 177.503 175.800 -0.175 0.000 1.107 139 F CA 1.331 59.218 58.000 -0.190 0.000 1.208 139 F CB -0.739 37.954 39.000 -0.513 0.000 1.033 139 F HN 0.261 nan 8.300 nan 0.000 0.478 140 W N 0.801 122.336 121.300 0.392 0.000 2.392 140 W HA 0.003 4.663 4.660 -0.000 0.000 0.279 140 W C 2.532 179.133 176.519 0.135 0.000 1.225 140 W CA 1.097 58.635 57.345 0.322 0.000 1.233 140 W CB -1.028 28.732 29.460 0.500 0.000 1.122 140 W HN 0.211 nan 8.180 nan 0.000 0.561 141 G N 0.091 108.888 108.800 -0.004 0.000 2.414 141 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.215 141 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.215 141 G C 1.378 175.671 174.900 -1.012 0.000 1.188 141 G CA 1.305 45.730 45.100 -1.125 0.000 0.783 141 G HN 0.107 nan 8.290 nan 0.000 0.537 142 M N 1.719 120.900 119.600 -0.698 0.000 2.080 142 M HA 0.112 4.592 4.480 -0.000 0.000 0.260 142 M C 2.680 178.336 176.300 -1.073 0.000 1.068 142 M CA 1.649 56.528 55.300 -0.703 0.000 1.109 142 M CB -0.653 31.670 32.600 -0.461 0.000 1.342 142 M HN 0.250 nan 8.290 nan 0.000 0.405 143 A N -1.062 120.901 122.820 -1.430 0.000 1.873 143 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 143 A C 2.302 179.672 177.584 -0.356 0.000 1.193 143 A CA 2.567 53.863 52.037 -1.234 0.000 0.629 143 A CB -1.379 17.253 19.000 -0.614 0.000 0.826 143 A HN 0.597 nan 8.150 nan 0.000 0.447 144 S N -0.006 115.635 115.700 -0.100 0.000 2.370 144 S HA -0.133 4.337 4.470 -0.000 0.000 0.226 144 S C 2.321 177.012 174.600 0.152 0.000 1.033 144 S CA 1.493 59.801 58.200 0.180 0.000 1.011 144 S CB -0.338 63.053 63.200 0.319 0.000 0.852 144 S HN 0.674 nan 8.310 nan 0.000 0.457 145 S N 1.124 116.784 115.700 -0.067 0.000 2.343 145 S HA -0.105 4.364 4.470 -0.000 0.000 0.219 145 S C 2.164 176.784 174.600 0.033 0.000 1.033 145 S CA 1.266 59.461 58.200 -0.009 0.000 1.014 145 S CB -0.674 62.467 63.200 -0.098 0.000 0.915 145 S HN 0.541 nan 8.310 nan 0.000 0.435 146 S N 0.237 115.886 115.700 -0.085 0.000 2.365 146 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 146 S C 1.728 176.436 174.600 0.180 0.000 1.039 146 S CA 1.627 59.835 58.200 0.013 0.000 1.033 146 S CB -0.613 62.539 63.200 -0.079 0.000 0.887 146 S HN 0.577 nan 8.310 nan 0.000 0.447 147 Y N 2.175 122.506 120.300 0.052 0.000 2.070 147 Y HA -0.124 4.426 4.550 -0.000 0.000 0.280 147 Y C 2.473 178.495 175.900 0.204 0.000 1.148 147 Y CA 1.603 59.782 58.100 0.130 0.000 1.125 147 Y CB -1.259 37.299 38.460 0.165 0.000 0.975 147 Y HN 0.273 nan 8.280 nan 0.000 0.492 148 A N -0.511 122.479 122.820 0.284 0.000 1.917 148 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 148 A C 2.121 179.761 177.584 0.094 0.000 1.182 148 A CA 2.158 54.333 52.037 0.230 0.000 0.633 148 A CB -1.537 17.546 19.000 0.137 0.000 0.819 148 A HN 0.793 nan 8.150 nan 0.000 0.448 149 H N 0.208 119.296 119.070 0.030 0.000 2.422 149 H HA -0.054 4.502 4.556 -0.000 0.000 0.298 149 H C 1.797 177.127 175.328 0.004 0.000 1.098 149 H CA 1.827 57.883 56.048 0.014 0.000 1.315 149 H CB -0.048 29.724 29.762 0.016 0.000 1.382 149 H HN 0.415 nan 8.280 nan 0.000 0.523 150 S N -0.052 115.636 115.700 -0.021 0.000 2.593 150 S HA 0.303 4.773 4.470 -0.000 0.000 0.217 150 S C 0.881 175.408 174.600 -0.123 0.000 0.966 150 S CA 0.139 58.299 58.200 -0.067 0.000 0.914 150 S CB 0.035 63.248 63.200 0.022 0.000 0.776 150 S HN 0.626 nan 8.310 nan 0.000 0.523 151 A N 1.758 124.489 122.820 -0.147 0.000 2.406 151 A HA 0.455 4.775 4.320 -0.000 0.000 0.243 151 A C 0.329 177.847 177.584 -0.111 0.000 1.082 151 A CA 0.103 52.051 52.037 -0.148 0.000 0.786 151 A CB 0.338 19.282 19.000 -0.092 0.000 1.029 151 A HN 0.375 nan 8.150 nan 0.000 0.495 152 E N -0.835 119.310 120.200 -0.092 0.000 2.352 152 E HA 0.489 4.839 4.350 -0.000 0.000 0.280 152 E C 0.239 176.807 176.600 -0.054 0.000 0.930 152 E CA 0.060 56.420 56.400 -0.067 0.000 0.765 152 E CB 1.997 31.668 29.700 -0.048 0.000 1.219 152 E HN 1.667 nan 8.360 nan 0.000 0.434 153 G N 2.424 111.199 108.800 -0.042 0.000 2.539 153 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.256 153 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.256 153 G C -0.371 174.503 174.900 -0.043 0.000 1.233 153 G CA -0.132 44.953 45.100 -0.027 0.000 0.936 153 G HN 0.580 nan 8.290 nan 0.000 0.571 154 E N -0.584 119.606 120.200 -0.016 0.000 2.392 154 E HA 0.436 4.785 4.350 -0.000 0.000 0.264 154 E C -0.171 176.425 176.600 -0.006 0.000 1.024 154 E CA -0.161 56.233 56.400 -0.009 0.000 0.903 154 E CB 1.693 31.408 29.700 0.025 0.000 0.963 154 E HN 0.425 nan 8.360 nan 0.000 0.432 155 V N 2.579 122.488 119.914 -0.008 0.000 2.769 155 V HA 0.334 4.454 4.120 -0.000 0.000 0.312 155 V C -0.299 175.832 176.094 0.060 0.000 1.061 155 V CA -0.487 61.837 62.300 0.040 0.000 0.931 155 V CB 2.529 34.411 31.823 0.098 0.000 1.010 155 V HN 0.699 nan 8.190 nan 0.000 0.433 156 T N 3.704 118.282 114.554 0.040 0.000 2.863 156 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 156 T C -1.710 173.067 174.700 0.128 0.000 1.009 156 T CA -0.306 61.782 62.100 -0.021 0.000 0.989 156 T CB 1.298 69.983 68.868 -0.304 0.000 1.004 156 T HN 0.502 nan 8.240 nan 0.000 0.455 157 Y N 3.138 123.394 120.300 -0.073 0.000 2.346 157 Y HA 0.635 5.184 4.550 -0.000 0.000 0.332 157 Y C -0.953 174.870 175.900 -0.128 0.000 0.985 157 Y CA -1.803 56.240 58.100 -0.095 0.000 1.112 157 Y CB 1.426 39.735 38.460 -0.251 0.000 1.170 157 Y HN 0.652 nan 8.280 nan 0.000 0.447 158 M N 8.440 127.955 119.600 -0.142 0.000 2.205 158 M HA 0.686 5.166 4.480 -0.000 0.000 0.344 158 M C -1.454 174.600 176.300 -0.410 0.000 1.085 158 M CA -0.794 54.354 55.300 -0.253 0.000 1.001 158 M CB 0.653 33.195 32.600 -0.098 0.000 1.626 158 M HN 0.538 nan 8.290 nan 0.000 0.442 159 V N 0.989 120.637 119.914 -0.444 0.000 3.074 159 V HA 0.629 4.749 4.120 -0.000 0.000 0.314 159 V C -1.042 174.941 176.094 -0.185 0.000 1.117 159 V CA -0.938 61.137 62.300 -0.374 0.000 1.014 159 V CB 1.940 33.467 31.823 -0.492 0.000 1.057 159 V HN 0.778 nan 8.190 nan 0.000 0.438 160 D N 1.807 122.151 120.400 -0.092 0.000 2.313 160 D HA 0.488 5.128 4.640 -0.000 0.000 0.239 160 D C 0.828 177.118 176.300 -0.016 0.000 1.142 160 D CA 0.468 54.446 54.000 -0.037 0.000 0.847 160 D CB 1.445 42.250 40.800 0.010 0.000 1.082 160 D HN 0.965 nan 8.370 nan 0.000 0.480 161 G N 2.000 110.802 108.800 0.002 0.000 3.337 161 G HA2 0.047 4.007 3.960 -0.000 0.000 0.246 161 G HA3 0.047 4.007 3.960 -0.000 0.000 0.246 161 G C 0.547 175.547 174.900 0.166 0.000 1.131 161 G CA -0.325 44.830 45.100 0.092 0.000 0.773 161 G HN 0.384 nan 8.290 nan 0.000 0.544 162 S N -0.214 115.548 115.700 0.103 0.000 2.741 162 S HA 0.187 4.657 4.470 -0.000 0.000 0.247 162 S C 0.041 174.664 174.600 0.038 0.000 1.050 162 S CA -0.623 57.620 58.200 0.071 0.000 1.025 162 S CB 0.044 63.283 63.200 0.066 0.000 0.897 162 S HN 0.491 nan 8.310 nan 0.000 0.508 163 N N 2.552 121.274 118.700 0.037 0.000 2.558 163 N HA 0.239 4.979 4.740 -0.000 0.000 0.242 163 N C -1.809 173.715 175.510 0.024 0.000 0.979 163 N CA -2.203 50.863 53.050 0.026 0.000 0.931 163 N CB 1.370 39.874 38.487 0.027 0.000 1.122 163 N HN -0.048 nan 8.380 nan 0.000 0.508 164 P HA -0.181 nan 4.420 nan 0.000 0.218 164 P C 0.365 177.675 177.300 0.015 0.000 1.148 164 P CA 1.352 64.460 63.100 0.015 0.000 0.822 164 P CB 0.352 32.057 31.700 0.009 0.000 0.784 165 K N -0.794 119.615 120.400 0.015 0.000 2.361 165 K HA 0.154 4.474 4.320 -0.000 0.000 0.196 165 K C 0.245 176.856 176.600 0.018 0.000 1.039 165 K CA 0.353 56.648 56.287 0.015 0.000 1.001 165 K CB 0.523 33.030 32.500 0.012 0.000 0.795 165 K HN 0.024 nan 8.250 nan 0.000 0.495 166 V N 3.790 123.717 119.914 0.022 0.000 2.447 166 V HA 0.203 4.322 4.120 -0.000 0.000 0.292 166 V C -2.459 173.653 176.094 0.029 0.000 1.021 166 V CA -2.162 60.152 62.300 0.024 0.000 0.850 166 V CB 1.419 33.260 31.823 0.029 0.000 1.005 166 V HN 0.042 nan 8.190 nan 0.000 0.426 167 P HA 0.132 nan 4.420 nan 0.000 0.269 167 P C 0.865 178.198 177.300 0.054 0.000 1.209 167 P CA 0.157 63.283 63.100 0.044 0.000 0.776 167 P CB 1.321 33.048 31.700 0.045 0.000 0.876 168 A N 3.207 126.070 122.820 0.071 0.000 1.869 168 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 168 A C 0.978 178.644 177.584 0.137 0.000 1.203 168 A CA 1.615 53.688 52.037 0.060 0.000 0.638 168 A CB -1.409 17.624 19.000 0.055 0.000 0.831 168 A HN 0.699 nan 8.150 nan 0.000 0.450 169 Y N -0.130 120.238 120.300 0.114 0.000 2.360 169 Y HA 0.643 5.192 4.550 -0.000 0.000 0.337 169 Y C -0.144 175.860 175.900 0.172 0.000 1.039 169 Y CA -1.349 56.880 58.100 0.214 0.000 1.109 169 Y CB 1.028 39.643 38.460 0.258 0.000 1.201 169 Y HN 0.248 nan 8.280 nan 0.000 0.458 170 R N 6.227 126.167 120.500 -0.933 0.000 2.564 170 R HA 0.264 4.603 4.340 -0.000 0.000 0.284 170 R C -2.468 173.338 176.300 -0.823 0.000 1.031 170 R CA -1.862 53.822 56.100 -0.692 0.000 0.904 170 R CB 1.983 32.144 30.300 -0.231 0.000 1.199 170 R HN 0.427 nan 8.270 nan 0.000 0.443 171 P HA -0.185 nan 4.420 nan 0.000 0.221 171 P C 0.191 177.383 177.300 -0.180 0.000 1.145 171 P CA 1.344 64.308 63.100 -0.226 0.000 0.795 171 P CB 0.204 31.857 31.700 -0.079 0.000 0.775 172 D N -1.692 118.610 120.400 -0.162 0.000 2.772 172 D HA 0.049 4.689 4.640 -0.000 0.000 0.272 172 D C -0.244 176.041 176.300 -0.026 0.000 1.314 172 D CA -0.301 53.632 54.000 -0.112 0.000 0.835 172 D CB -0.251 40.504 40.800 -0.076 0.000 1.080 172 D HN 0.060 nan 8.370 nan 0.000 0.482 173 S N -1.114 114.588 115.700 0.003 0.000 2.693 173 S HA 0.343 4.813 4.470 -0.000 0.000 0.276 173 S C 0.916 175.652 174.600 0.226 0.000 1.192 173 S CA -0.659 57.637 58.200 0.161 0.000 0.994 173 S CB 0.659 63.963 63.200 0.174 0.000 1.012 173 S HN -0.071 nan 8.310 nan 0.000 0.550 174 F N 0.222 120.235 119.950 0.104 0.000 2.202 174 F HA -0.005 4.522 4.527 -0.000 0.000 0.301 174 F C 1.802 177.677 175.800 0.125 0.000 1.082 174 F CA 0.643 58.760 58.000 0.194 0.000 1.313 174 F CB -0.861 38.287 39.000 0.248 0.000 1.024 174 F HN 0.748 nan 8.300 nan 0.000 0.495 175 F N 0.529 120.551 119.950 0.120 0.000 2.075 175 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 175 F C 2.468 178.198 175.800 -0.117 0.000 1.113 175 F CA 1.866 59.814 58.000 -0.087 0.000 1.218 175 F CB -1.060 37.834 39.000 -0.177 0.000 0.984 175 F HN -0.085 nan 8.300 nan 0.000 0.472 176 G N -0.064 108.715 108.800 -0.035 0.000 2.432 176 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 176 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 176 G C 1.693 176.433 174.900 -0.266 0.000 1.135 176 G CA 0.773 45.803 45.100 -0.116 0.000 0.767 176 G HN 0.367 nan 8.290 nan 0.000 0.550 177 K N -1.156 119.018 120.400 -0.377 0.000 2.128 177 K HA 0.110 4.429 4.320 -0.000 0.000 0.202 177 K C 1.737 177.901 176.600 -0.728 0.000 1.050 177 K CA 0.874 56.761 56.287 -0.666 0.000 0.966 177 K CB 0.060 31.896 32.500 -1.106 0.000 0.759 177 K HN 0.473 nan 8.250 nan 0.000 0.454 178 Y N 0.022 120.184 120.300 -0.230 0.000 2.512 178 Y HA 0.203 4.753 4.550 -0.000 0.000 0.268 178 Y C 1.677 177.441 175.900 -0.227 0.000 1.102 178 Y CA -0.286 57.691 58.100 -0.205 0.000 1.261 178 Y CB 0.347 38.697 38.460 -0.184 0.000 1.250 178 Y HN -0.035 nan 8.280 nan 0.000 0.506 179 E N 0.427 120.501 120.200 -0.210 0.000 2.022 179 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 179 E C 1.818 177.974 176.600 -0.740 0.000 0.973 179 E CA 0.837 56.960 56.400 -0.462 0.000 0.816 179 E CB -0.317 29.048 29.700 -0.558 0.000 0.781 179 E HN 0.138 nan 8.360 nan 0.000 0.456 180 L N 1.843 122.327 121.223 -1.233 0.000 2.021 180 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 180 L C -1.044 175.597 176.870 -0.383 0.000 1.074 180 L CA 2.165 56.461 54.840 -0.906 0.000 0.760 180 L CB -1.097 40.339 42.059 -1.038 0.000 0.889 180 L HN 0.058 nan 8.230 nan 0.000 0.433 181 P HA -0.067 nan 4.420 nan 0.000 0.225 181 P C 0.687 177.939 177.300 -0.080 0.000 1.148 181 P CA 1.193 64.201 63.100 -0.155 0.000 0.779 181 P CB -0.063 31.545 31.700 -0.153 0.000 0.780 182 N N -1.124 117.525 118.700 -0.086 0.000 2.236 182 N HA 0.097 4.837 4.740 -0.000 0.000 0.196 182 N C 0.215 175.746 175.510 0.035 0.000 1.114 182 N CA 0.051 53.112 53.050 0.019 0.000 0.859 182 N CB 0.102 38.624 38.487 0.058 0.000 0.982 182 N HN 0.224 nan 8.380 nan 0.000 0.493 183 L N 1.950 123.163 121.223 -0.017 0.000 2.462 183 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 183 L C 1.335 178.278 176.870 0.121 0.000 1.166 183 L CA 0.061 54.900 54.840 -0.002 0.000 0.880 183 L CB 0.201 42.216 42.059 -0.074 0.000 1.142 183 L HN 0.097 nan 8.230 nan 0.000 0.473 184 T N -1.010 113.564 114.554 0.033 0.000 2.824 184 T HA 0.079 4.429 4.350 -0.000 0.000 0.277 184 T C 1.178 175.993 174.700 0.193 0.000 0.975 184 T CA -0.617 61.517 62.100 0.057 0.000 0.966 184 T CB 0.694 69.500 68.868 -0.102 0.000 1.054 184 T HN 0.677 nan 8.240 nan 0.000 0.533 185 N N -0.004 118.790 118.700 0.157 0.000 2.609 185 N HA -0.086 4.654 4.740 -0.000 0.000 0.190 185 N C 1.069 176.675 175.510 0.160 0.000 1.157 185 N CA 0.523 53.694 53.050 0.203 0.000 0.918 185 N CB -0.372 38.180 38.487 0.108 0.000 0.978 185 N HN 0.678 nan 8.380 nan 0.000 0.448 186 K N -0.053 120.393 120.400 0.077 0.000 2.366 186 K HA 0.122 4.442 4.320 -0.000 0.000 0.198 186 K C 0.008 176.616 176.600 0.014 0.000 1.044 186 K CA 0.121 56.425 56.287 0.027 0.000 0.973 186 K CB 0.436 32.920 32.500 -0.026 0.000 0.767 186 K HN 0.017 nan 8.250 nan 0.000 0.475 187 V N 1.245 121.160 119.914 0.002 0.000 2.583 187 V HA -0.011 4.109 4.120 -0.000 0.000 0.287 187 V C 1.037 177.095 176.094 -0.059 0.000 1.051 187 V CA 0.258 62.452 62.300 -0.177 0.000 1.010 187 V CB 1.550 33.033 31.823 -0.567 0.000 0.988 187 V HN 0.214 nan 8.190 nan 0.000 0.478 188 T N 4.045 118.565 114.554 -0.057 0.000 2.988 188 T HA 0.163 4.513 4.350 -0.000 0.000 0.240 188 T C 0.743 175.502 174.700 0.099 0.000 1.014 188 T CA 0.522 62.667 62.100 0.076 0.000 1.155 188 T CB 0.169 69.064 68.868 0.046 0.000 0.872 188 T HN 0.599 nan 8.240 nan 0.000 0.440 189 R N 0.144 120.634 120.500 -0.017 0.000 2.799 189 R HA 0.622 4.962 4.340 -0.000 0.000 0.270 189 R C -2.319 173.950 176.300 -0.052 0.000 1.010 189 R CA -0.495 55.624 56.100 0.031 0.000 0.916 189 R CB 1.872 32.202 30.300 0.049 0.000 1.228 189 R HN -0.009 nan 8.270 nan 0.000 0.469 190 V N 3.399 123.316 119.914 0.005 0.000 2.380 190 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 190 V C -0.788 175.215 176.094 -0.152 0.000 1.015 190 V CA -0.778 61.511 62.300 -0.019 0.000 0.834 190 V CB 1.454 33.337 31.823 0.101 0.000 1.009 190 V HN 0.653 nan 8.190 nan 0.000 0.428 191 K N 3.992 124.321 120.400 -0.119 0.000 2.211 191 K HA 0.685 5.005 4.320 -0.000 0.000 0.275 191 K C -0.786 175.702 176.600 -0.188 0.000 1.024 191 K CA -0.559 55.615 56.287 -0.189 0.000 0.887 191 K CB 2.248 34.703 32.500 -0.075 0.000 1.084 191 K HN 0.388 nan 8.250 nan 0.000 0.463 192 V N 4.749 124.477 119.914 -0.310 0.000 2.547 192 V HA 0.423 4.543 4.120 -0.000 0.000 0.299 192 V C -0.050 175.927 176.094 -0.194 0.000 1.040 192 V CA -0.820 61.350 62.300 -0.217 0.000 0.913 192 V CB 1.479 33.170 31.823 -0.221 0.000 0.992 192 V HN 0.646 nan 8.190 nan 0.000 0.449 193 I N 4.175 124.623 120.570 -0.203 0.000 2.410 193 I HA 0.397 4.567 4.170 -0.000 0.000 0.286 193 I C -0.657 175.306 176.117 -0.256 0.000 1.009 193 I CA -0.669 60.503 61.300 -0.212 0.000 1.111 193 I CB 1.960 39.832 38.000 -0.213 0.000 1.262 193 I HN 0.266 nan 8.210 nan 0.000 0.443 194 V N 7.161 126.916 119.914 -0.264 0.000 2.439 194 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 194 V C -0.068 175.783 176.094 -0.406 0.000 1.039 194 V CA -0.566 61.544 62.300 -0.316 0.000 0.913 194 V CB 1.868 33.497 31.823 -0.323 0.000 0.983 194 V HN 0.492 nan 8.190 nan 0.000 0.460 195 L N 5.078 126.105 121.223 -0.326 0.000 2.282 195 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 195 L C -0.502 176.247 176.870 -0.202 0.000 1.033 195 L CA -0.328 54.353 54.840 -0.264 0.000 0.807 195 L CB 0.635 42.597 42.059 -0.163 0.000 1.209 195 L HN 0.622 nan 8.230 nan 0.000 0.423 196 H N 5.658 124.686 119.070 -0.070 0.000 2.643 196 H HA 0.321 4.877 4.556 -0.000 0.000 0.259 196 H C -0.253 175.046 175.328 -0.048 0.000 1.298 196 H CA -0.540 55.476 56.048 -0.052 0.000 1.301 196 H CB 0.286 30.018 29.762 -0.050 0.000 1.422 196 H HN 0.563 nan 8.280 nan 0.000 0.521 197 R N 1.665 122.209 120.500 0.072 0.000 2.587 197 R HA -0.023 4.317 4.340 -0.000 0.000 0.268 197 R C 0.316 176.631 176.300 0.026 0.000 0.978 197 R CA 0.073 56.191 56.100 0.030 0.000 1.097 197 R CB 0.572 30.884 30.300 0.020 0.000 0.917 197 R HN 0.432 nan 8.270 nan 0.000 0.414 198 L N 1.951 123.180 121.223 0.011 0.000 2.490 198 L HA 0.046 4.385 4.340 -0.000 0.000 0.274 198 L C 1.451 178.321 176.870 0.000 0.000 1.201 198 L CA 0.663 55.506 54.840 0.004 0.000 0.869 198 L CB 0.408 42.468 42.059 0.001 0.000 1.123 198 L HN 1.011 nan 8.230 nan 0.000 0.484 199 G N 1.682 110.479 108.800 -0.006 0.000 2.273 199 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.280 199 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.280 199 G C -0.026 174.868 174.900 -0.011 0.000 1.047 199 G CA -0.120 44.974 45.100 -0.009 0.000 0.869 199 G HN 0.630 nan 8.290 nan 0.000 0.502 200 E N -0.593 119.598 120.200 -0.014 0.000 2.293 200 E HA 0.346 4.696 4.350 -0.000 0.000 0.270 200 E C 0.064 176.643 176.600 -0.035 0.000 0.879 200 E CA -1.109 55.282 56.400 -0.015 0.000 0.756 200 E CB 1.747 31.446 29.700 -0.001 0.000 1.208 200 E HN 0.346 nan 8.360 nan 0.000 0.428 201 K N 2.723 123.103 120.400 -0.034 0.000 2.484 201 K HA 0.095 4.414 4.320 -0.000 0.000 0.280 201 K C -0.006 176.551 176.600 -0.072 0.000 1.013 201 K CA -0.087 56.169 56.287 -0.051 0.000 1.029 201 K CB 0.244 32.723 32.500 -0.034 0.000 0.902 201 K HN 0.454 nan 8.250 nan 0.000 0.481 202 I N 6.373 126.860 120.570 -0.139 0.000 2.618 202 I HA -0.106 4.064 4.170 -0.000 0.000 0.284 202 I C 0.957 177.012 176.117 -0.103 0.000 1.146 202 I CA -0.280 60.881 61.300 -0.232 0.000 1.425 202 I CB 0.547 38.281 38.000 -0.443 0.000 1.383 202 I HN 0.717 nan 8.210 nan 0.000 0.562 203 I N 3.715 124.269 120.570 -0.027 0.000 3.194 203 I HA 0.174 4.344 4.170 -0.000 0.000 0.271 203 I C 0.937 177.080 176.117 0.043 0.000 1.150 203 I CA 0.924 62.232 61.300 0.012 0.000 1.440 203 I CB -0.425 37.593 38.000 0.029 0.000 1.276 203 I HN 0.489 nan 8.210 nan 0.000 0.457 204 E N 1.784 122.043 120.200 0.099 0.000 2.207 204 E HA 0.528 4.878 4.350 -0.000 0.000 0.270 204 E C -0.664 176.047 176.600 0.185 0.000 0.927 204 E CA -0.366 56.104 56.400 0.117 0.000 0.799 204 E CB 2.948 32.710 29.700 0.103 0.000 1.172 204 E HN 0.081 nan 8.360 nan 0.000 0.404 205 K N 0.448 120.927 120.400 0.132 0.000 2.508 205 K HA 0.385 4.705 4.320 -0.000 0.000 0.260 205 K C -0.873 175.791 176.600 0.107 0.000 0.949 205 K CA -0.714 55.658 56.287 0.141 0.000 0.834 205 K CB 1.915 34.474 32.500 0.099 0.000 1.365 205 K HN 0.514 nan 8.250 nan 0.000 0.437 206 c N 0.899 119.560 118.600 0.103 0.000 2.665 206 c HA 0.222 4.791 4.570 -0.000 0.000 0.416 206 c C 1.707 175.857 174.090 0.100 0.000 1.305 206 c CA 1.380 57.778 56.329 0.115 0.000 1.903 206 c CB -0.613 41.964 42.510 0.112 0.000 2.704 206 c HN 1.096 nan 8.230 nan 0.000 0.629 207 G N 1.343 110.205 108.800 0.103 0.000 2.175 207 G HA2 0.072 4.032 3.960 -0.000 0.000 0.265 207 G HA3 0.072 4.032 3.960 -0.000 0.000 0.265 207 G C -0.022 174.901 174.900 0.038 0.000 0.979 207 G CA 0.539 45.671 45.100 0.053 0.000 0.663 207 G HN 1.601 nan 8.290 nan 0.000 0.533 208 A N -1.614 121.239 122.820 0.054 0.000 2.469 208 A HA 1.042 5.362 4.320 -0.000 0.000 0.299 208 A C 1.442 179.062 177.584 0.059 0.000 1.098 208 A CA 1.086 53.152 52.037 0.047 0.000 0.737 208 A CB 0.955 19.983 19.000 0.047 0.000 1.312 208 A HN 2.165 nan 8.150 nan 0.000 0.414 209 G N 0.801 109.633 108.800 0.052 0.000 2.634 209 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.309 209 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.309 209 G C 1.477 176.430 174.900 0.090 0.000 1.265 209 G CA 1.862 47.002 45.100 0.065 0.000 0.998 209 G HN 2.283 nan 8.290 nan 0.000 0.551 210 S N -0.603 115.173 115.700 0.126 0.000 2.423 210 S HA 0.061 4.531 4.470 -0.000 0.000 0.231 210 S C 2.328 177.058 174.600 0.216 0.000 1.014 210 S CA 1.868 60.193 58.200 0.209 0.000 0.965 210 S CB -0.068 63.282 63.200 0.249 0.000 0.785 210 S HN 0.586 nan 8.310 nan 0.000 0.495 211 L N 1.498 122.818 121.223 0.162 0.000 2.093 211 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 211 L C 2.466 179.378 176.870 0.070 0.000 1.085 211 L CA 1.184 56.121 54.840 0.162 0.000 0.755 211 L CB -1.479 40.676 42.059 0.160 0.000 0.904 211 L HN 0.399 nan 8.230 nan 0.000 0.435 212 L N -0.460 120.785 121.223 0.036 0.000 2.093 212 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 212 L C 1.980 178.804 176.870 -0.077 0.000 1.085 212 L CA 1.794 56.612 54.840 -0.036 0.000 0.755 212 L CB -0.618 41.438 42.059 -0.004 0.000 0.904 212 L HN 0.289 nan 8.230 nan 0.000 0.435 213 D N 0.123 120.517 120.400 -0.011 0.000 2.117 213 D HA -0.195 4.444 4.640 -0.000 0.000 0.198 213 D C 2.189 178.416 176.300 -0.122 0.000 0.982 213 D CA 1.076 55.065 54.000 -0.017 0.000 0.828 213 D CB -0.133 40.726 40.800 0.099 0.000 0.967 213 D HN 0.283 nan 8.370 nan 0.000 0.464 214 L N 1.589 122.707 121.223 -0.175 0.000 2.012 214 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 214 L C 2.218 178.917 176.870 -0.285 0.000 1.073 214 L CA 1.885 56.524 54.840 -0.336 0.000 0.748 214 L CB -0.723 41.222 42.059 -0.189 0.000 0.891 214 L HN -0.008 nan 8.230 nan 0.000 0.431 215 E N -0.403 119.491 120.200 -0.510 0.000 2.070 215 E HA -0.308 4.042 4.350 -0.000 0.000 0.197 215 E C 2.126 178.421 176.600 -0.508 0.000 1.004 215 E CA 1.938 57.689 56.400 -1.083 0.000 0.805 215 E CB -0.098 28.918 29.700 -1.141 0.000 0.744 215 E HN 0.566 nan 8.360 nan 0.000 0.451 216 K N 0.053 120.271 120.400 -0.305 0.000 2.002 216 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 216 K C 2.240 178.749 176.600 -0.152 0.000 1.048 216 K CA 1.257 57.434 56.287 -0.182 0.000 0.930 216 K CB -0.327 32.099 32.500 -0.123 0.000 0.714 216 K HN 0.131 nan 8.250 nan 0.000 0.438 217 L N 1.217 122.347 121.223 -0.155 0.000 2.079 217 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 217 L C 2.015 178.826 176.870 -0.098 0.000 1.081 217 L CA 1.554 56.316 54.840 -0.131 0.000 0.752 217 L CB -0.354 41.605 42.059 -0.168 0.000 0.896 217 L HN -0.039 nan 8.230 nan 0.000 0.433 218 V N -0.571 119.311 119.914 -0.052 0.000 2.283 218 V HA -0.257 3.862 4.120 -0.000 0.000 0.243 218 V C 2.510 178.640 176.094 0.060 0.000 1.039 218 V CA 1.845 64.214 62.300 0.116 0.000 1.016 218 V CB -0.548 31.472 31.823 0.330 0.000 0.650 218 V HN 0.421 nan 8.190 nan 0.000 0.449 219 K N 0.255 120.656 120.400 0.001 0.000 2.211 219 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 219 K C 2.237 178.800 176.600 -0.062 0.000 1.047 219 K CA 1.355 57.647 56.287 0.007 0.000 0.935 219 K CB -0.380 32.109 32.500 -0.019 0.000 0.728 219 K HN 0.490 nan 8.250 nan 0.000 0.452 220 A N 2.043 124.784 122.820 -0.132 0.000 1.877 220 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 220 A C 1.665 178.980 177.584 -0.448 0.000 1.186 220 A CA 1.405 53.308 52.037 -0.223 0.000 0.620 220 A CB -0.242 18.651 19.000 -0.179 0.000 0.822 220 A HN 0.185 nan 8.150 nan 0.000 0.443 221 K N -1.004 119.144 120.400 -0.421 0.000 2.589 221 K HA 0.004 4.324 4.320 -0.000 0.000 0.192 221 K C -0.658 175.382 176.600 -0.932 0.000 1.029 221 K CA 0.657 56.546 56.287 -0.663 0.000 1.031 221 K CB -0.402 31.777 32.500 -0.535 0.000 0.821 221 K HN 0.770 nan 8.250 nan 0.000 0.502 222 H N -1.309 117.463 119.070 -0.497 0.000 2.944 222 H HA -0.143 4.413 4.556 -0.000 0.000 0.313 222 H C -0.902 174.233 175.328 -0.322 0.000 1.293 222 H CA -0.245 55.587 56.048 -0.359 0.000 1.173 222 H CB -1.682 27.903 29.762 -0.295 0.000 1.420 222 H HN 0.036 nan 8.280 nan 0.000 0.432 223 F N -0.105 119.927 119.950 0.137 0.000 2.579 223 F HA 0.704 5.231 4.527 -0.000 0.000 0.324 223 F C 0.712 176.592 175.800 0.133 0.000 1.058 223 F CA -0.444 57.625 58.000 0.116 0.000 0.944 223 F CB 1.065 40.127 39.000 0.104 0.000 1.245 223 F HN 0.185 nan 8.300 nan 0.000 0.477 224 A N 1.517 124.535 122.820 0.330 0.000 2.296 224 A HA 0.626 4.946 4.320 -0.000 0.000 0.264 224 A C -1.446 176.328 177.584 0.317 0.000 1.097 224 A CA -0.118 52.068 52.037 0.247 0.000 0.811 224 A CB 0.261 19.360 19.000 0.166 0.000 1.072 224 A HN 0.692 nan 8.150 nan 0.000 0.495 225 F N 0.000 120.009 119.950 0.098 0.000 2.596 225 F HA 0.524 5.051 4.527 -0.000 0.000 0.311 225 F C -1.426 174.412 175.800 0.064 0.000 1.116 225 F CA -0.670 57.382 58.000 0.086 0.000 0.957 225 F CB 1.846 40.894 39.000 0.081 0.000 1.250 225 F HN 0.570 nan 8.300 nan 0.000 0.444 226 D N 3.660 123.766 120.400 -0.491 0.000 2.477 226 D HA 0.574 5.214 4.640 -0.000 0.000 0.234 226 D C -1.553 174.417 176.300 -0.549 0.000 1.048 226 D CA -0.088 53.736 54.000 -0.295 0.000 0.959 226 D CB 2.287 42.993 40.800 -0.158 0.000 1.408 226 D HN 0.709 nan 8.370 nan 0.000 0.496 227 c N 1.061 119.538 118.600 -0.205 0.000 3.046 227 c HA 0.631 5.201 4.570 -0.000 0.000 0.388 227 c C -1.764 172.288 174.090 -0.063 0.000 1.041 227 c CA -0.343 55.895 56.329 -0.153 0.000 1.241 227 c CB 0.142 42.667 42.510 0.024 0.000 1.638 227 c HN 0.464 nan 8.230 nan 0.000 0.539 228 V N 2.628 122.489 119.914 -0.089 0.000 2.971 228 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 228 V C -0.951 175.070 176.094 -0.121 0.000 1.130 228 V CA -0.528 61.727 62.300 -0.075 0.000 0.964 228 V CB 1.922 33.703 31.823 -0.071 0.000 1.029 228 V HN 0.865 nan 8.190 nan 0.000 0.427 229 E N 2.237 122.372 120.200 -0.109 0.000 2.151 229 E HA 0.462 4.811 4.350 -0.000 0.000 0.275 229 E C -0.788 175.714 176.600 -0.162 0.000 0.936 229 E CA -0.876 55.407 56.400 -0.195 0.000 0.777 229 E CB 1.014 30.669 29.700 -0.075 0.000 1.108 229 E HN 0.789 nan 8.360 nan 0.000 0.401 230 N N 2.692 121.252 118.700 -0.233 0.000 2.669 230 N HA -0.121 4.619 4.740 -0.000 0.000 0.266 230 N C -2.500 172.910 175.510 -0.167 0.000 1.024 230 N CA 0.368 53.307 53.050 -0.186 0.000 0.766 230 N CB -1.047 37.372 38.487 -0.113 0.000 0.898 230 N HN 0.434 nan 8.380 nan 0.000 0.548 231 P HA -0.016 nan 4.420 nan 0.000 0.268 231 P C 0.861 178.072 177.300 -0.148 0.000 1.205 231 P CA -0.005 63.020 63.100 -0.125 0.000 0.771 231 P CB 0.773 32.416 31.700 -0.096 0.000 0.858 232 R N 2.564 122.984 120.500 -0.132 0.000 2.119 232 R HA -0.229 4.110 4.340 -0.000 0.000 0.246 232 R C 2.205 178.454 176.300 -0.084 0.000 1.146 232 R CA 2.147 58.109 56.100 -0.230 0.000 0.962 232 R CB -1.284 28.927 30.300 -0.148 0.000 0.863 232 R HN 0.571 nan 8.270 nan 0.000 0.442 233 A N 0.761 123.644 122.820 0.105 0.000 1.892 233 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 233 A C 2.437 180.115 177.584 0.158 0.000 1.188 233 A CA 1.890 54.084 52.037 0.261 0.000 0.631 233 A CB -0.606 18.619 19.000 0.374 0.000 0.822 233 A HN 0.157 nan 8.150 nan 0.000 0.447 234 V N -0.344 119.496 119.914 -0.124 0.000 2.379 234 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 234 V C 2.462 178.471 176.094 -0.141 0.000 1.044 234 V CA 1.706 63.839 62.300 -0.277 0.000 1.036 234 V CB -0.789 30.707 31.823 -0.545 0.000 0.664 234 V HN 0.621 nan 8.190 nan 0.000 0.453 235 L N 0.024 121.134 121.223 -0.188 0.000 2.013 235 L HA -0.187 4.152 4.340 -0.000 0.000 0.212 235 L C 2.205 179.008 176.870 -0.111 0.000 1.073 235 L CA 2.244 56.962 54.840 -0.203 0.000 0.753 235 L CB -0.963 40.890 42.059 -0.343 0.000 0.890 235 L HN 0.246 nan 8.230 nan 0.000 0.432 236 F N -0.939 119.005 119.950 -0.010 0.000 2.161 236 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 236 F C 2.268 178.073 175.800 0.010 0.000 1.089 236 F CA 1.236 59.240 58.000 0.006 0.000 1.282 236 F CB -0.995 38.017 39.000 0.019 0.000 1.010 236 F HN 0.130 nan 8.300 nan 0.000 0.485 237 L N -0.314 121.025 121.223 0.193 0.000 2.017 237 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 237 L C 2.274 179.189 176.870 0.076 0.000 1.073 237 L CA 1.601 56.516 54.840 0.125 0.000 0.745 237 L CB -0.957 41.167 42.059 0.109 0.000 0.894 237 L HN 0.089 nan 8.230 nan 0.000 0.432 238 L N -2.098 119.148 121.223 0.039 0.000 2.046 238 L HA -0.292 4.048 4.340 -0.000 0.000 0.208 238 L C 2.621 179.513 176.870 0.037 0.000 1.077 238 L CA 1.264 56.115 54.840 0.018 0.000 0.747 238 L CB -0.976 41.074 42.059 -0.014 0.000 0.896 238 L HN 0.323 nan 8.230 nan 0.000 0.432 239 c N -0.987 117.650 118.600 0.061 0.000 2.413 239 c HA -0.189 4.381 4.570 -0.000 0.000 0.277 239 c C 3.342 177.478 174.090 0.075 0.000 1.265 239 c CA 1.294 57.670 56.329 0.079 0.000 1.752 239 c CB -0.768 41.828 42.510 0.142 0.000 1.998 239 c HN 0.575 nan 8.230 nan 0.000 0.489 240 S N 0.448 116.198 115.700 0.083 0.000 2.365 240 S HA -0.201 4.268 4.470 -0.000 0.000 0.225 240 S C 1.450 176.073 174.600 0.039 0.000 1.039 240 S CA 1.835 60.070 58.200 0.059 0.000 1.033 240 S CB -0.407 62.828 63.200 0.057 0.000 0.887 240 S HN 0.598 nan 8.310 nan 0.000 0.447 241 D N 0.770 121.191 120.400 0.035 0.000 2.355 241 D HA 0.054 4.694 4.640 -0.000 0.000 0.218 241 D C 0.540 176.851 176.300 0.019 0.000 1.004 241 D CA 0.418 54.432 54.000 0.023 0.000 0.880 241 D CB -0.202 40.609 40.800 0.019 0.000 0.911 241 D HN 0.548 nan 8.370 nan 0.000 0.528 242 N N 0.063 118.777 118.700 0.024 0.000 2.824 242 N HA 0.068 4.808 4.740 -0.000 0.000 0.224 242 N C -2.471 173.055 175.510 0.026 0.000 1.418 242 N CA -1.068 51.993 53.050 0.020 0.000 0.743 242 N CB 1.377 39.873 38.487 0.014 0.000 1.395 242 N HN -0.300 nan 8.380 nan 0.000 0.548 243 P HA -0.028 nan 4.420 nan 0.000 0.217 243 P C 0.629 177.946 177.300 0.029 0.000 1.150 243 P CA 1.159 64.280 63.100 0.034 0.000 0.832 243 P CB 0.261 31.978 31.700 0.028 0.000 0.787 244 N N -0.447 118.265 118.700 0.020 0.000 2.396 244 N HA 0.032 4.772 4.740 -0.000 0.000 0.180 244 N C 0.567 176.085 175.510 0.014 0.000 1.028 244 N CA 0.405 53.464 53.050 0.015 0.000 0.893 244 N CB -0.882 37.611 38.487 0.011 0.000 0.967 244 N HN 0.054 nan 8.380 nan 0.000 0.440 245 A N 1.006 123.834 122.820 0.014 0.000 2.616 245 A HA -0.135 4.185 4.320 -0.000 0.000 0.234 245 A C 1.660 179.249 177.584 0.008 0.000 1.024 245 A CA 0.067 52.110 52.037 0.009 0.000 0.758 245 A CB 0.232 19.237 19.000 0.009 0.000 0.939 245 A HN 0.147 nan 8.150 nan 0.000 0.510 246 R N 1.400 121.901 120.500 0.002 0.000 2.105 246 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 246 R C 1.167 177.466 176.300 -0.002 0.000 1.135 246 R CA 2.215 58.315 56.100 0.001 0.000 0.967 246 R CB -0.452 29.845 30.300 -0.004 0.000 0.861 246 R HN 0.895 nan 8.270 nan 0.000 0.442 247 E N -1.428 118.768 120.200 -0.007 0.000 2.516 247 E HA -0.060 4.290 4.350 -0.000 0.000 0.199 247 E C 1.147 177.735 176.600 -0.019 0.000 1.069 247 E CA 0.493 56.882 56.400 -0.018 0.000 0.876 247 E CB -0.107 29.577 29.700 -0.027 0.000 0.843 247 E HN 0.282 nan 8.360 nan 0.000 0.530 248 c N 0.590 119.194 118.600 0.006 0.000 3.183 248 c HA 0.250 4.820 4.570 -0.000 0.000 0.285 248 c C 0.511 174.635 174.090 0.055 0.000 1.313 248 c CA -0.787 55.564 56.329 0.037 0.000 1.711 248 c CB -0.730 41.815 42.510 0.058 0.000 2.135 248 c HN 0.246 nan 8.230 nan 0.000 0.651 249 R N 1.588 122.108 120.500 0.034 0.000 2.504 249 R HA 0.202 4.542 4.340 -0.000 0.000 0.291 249 R C -0.514 175.817 176.300 0.051 0.000 0.974 249 R CA 0.487 56.608 56.100 0.036 0.000 1.077 249 R CB 0.247 30.560 30.300 0.021 0.000 0.926 249 R HN 0.455 nan 8.270 nan 0.000 0.407 250 L N 2.963 124.219 121.223 0.055 0.000 2.349 250 L HA 0.230 4.570 4.340 -0.000 0.000 0.275 250 L C 1.119 178.016 176.870 0.046 0.000 1.115 250 L CA -0.345 54.534 54.840 0.064 0.000 0.820 250 L CB 1.091 43.183 42.059 0.054 0.000 1.135 250 L HN 0.740 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