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 1qbq_1_B DATA FIRST_RESID 23 DATA SEQUENCE LYSLRPEHAR ERLQDDSVET VTSIEQAKVE EKIQEVFSSY KFNHLVPRLV DATA SEQUENCE LQREKHFHYL KRGLRQLTDA YECLDASRPW LCYWILHSLE LLDEPIPQIV DATA SEQUENCE ATDVCQFLEL CQSPDGGFGG GPGQYPHLAP TYAAVNALCI IGTEEAYNVI DATA SEQUENCE NREKLLQYLY SLKQPDGSFL MHVGGEVDVR SAYCAASVAS LTNIITPDLF DATA SEQUENCE EGTAEWIARC QNWEGGIGGV PGMEAHGGYT FCGLAALVIL KKERSLNLKS DATA SEQUENCE LLQWVTSRQM RFEGGFQGRC NKLVDGCYSF WQAGLLPLLH RALHAQGDPA DATA SEQUENCE LSMSHWMFHQ QALQEYILMC CQCPAGGLLD KPGKSRDFYH TCYCLSGLSI DATA SEQUENCE AQHFGSGAML HDVVMGVPEN VLQPTHPVYN IGPDKVIQAT THFLQKPVPG DATA SEQUENCE F 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.762 176.870 -0.180 0.000 1.165 23 L CA 0.000 54.740 54.840 -0.166 0.000 0.813 23 L CB 0.000 41.901 42.059 -0.263 0.000 0.961 24 Y N 1.949 122.106 120.300 -0.238 0.000 2.139 24 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 24 Y C 2.083 177.704 175.900 -0.465 0.000 1.179 24 Y CA 2.560 60.509 58.100 -0.251 0.000 1.161 24 Y CB 0.148 38.490 38.460 -0.197 0.000 0.970 24 Y HN 0.645 nan 8.280 nan 0.000 0.511 25 S N 0.207 115.448 115.700 -0.765 0.000 2.371 25 S HA -0.094 4.376 4.470 0.000 0.000 0.224 25 S C 1.841 175.696 174.600 -1.242 0.000 1.029 25 S CA 1.417 58.736 58.200 -1.468 0.000 0.978 25 S CB -0.479 61.737 63.200 -1.640 0.000 0.833 25 S HN 0.475 nan 8.310 nan 0.000 0.466 26 L N 1.030 121.809 121.223 -0.740 0.000 2.610 26 L HA 0.097 4.437 4.340 0.000 0.000 0.232 26 L C 0.894 177.605 176.870 -0.266 0.000 1.149 26 L CA 0.214 54.803 54.840 -0.418 0.000 0.872 26 L CB -0.457 41.437 42.059 -0.274 0.000 0.992 26 L HN 0.100 nan 8.230 nan 0.000 0.447 27 R N 0.657 120.967 120.500 -0.316 0.000 2.738 27 R HA 0.054 4.394 4.340 0.000 0.000 0.268 27 R C -1.344 174.894 176.300 -0.104 0.000 1.062 27 R CA -1.223 54.768 56.100 -0.182 0.000 1.158 27 R CB 0.084 30.269 30.300 -0.192 0.000 1.046 27 R HN -0.163 nan 8.270 nan 0.000 0.493 28 P HA -0.113 nan 4.420 nan 0.000 0.224 28 P C 0.559 177.863 177.300 0.007 0.000 1.157 28 P CA 0.857 63.957 63.100 0.000 0.000 0.799 28 P CB 0.254 31.957 31.700 0.006 0.000 0.809 29 E N -0.748 119.443 120.200 -0.015 0.000 2.285 29 E HA -0.210 4.140 4.350 0.000 0.000 0.194 29 E C 1.761 178.342 176.600 -0.032 0.000 0.997 29 E CA 0.871 57.263 56.400 -0.014 0.000 0.845 29 E CB -1.399 28.294 29.700 -0.012 0.000 0.782 29 E HN 0.431 nan 8.360 nan 0.000 0.491 30 H N 1.586 120.537 119.070 -0.198 0.000 2.489 30 H HA 0.090 4.646 4.556 0.000 0.000 0.293 30 H C 1.513 176.755 175.328 -0.143 0.000 1.066 30 H CA 1.319 57.187 56.048 -0.301 0.000 1.305 30 H CB 0.156 29.590 29.762 -0.547 0.000 1.386 30 H HN 0.232 nan 8.280 nan 0.000 0.551 31 A N 0.882 123.710 122.820 0.013 0.000 2.209 31 A HA -0.056 4.264 4.320 0.000 0.000 0.212 31 A C 2.359 180.003 177.584 0.099 0.000 1.158 31 A CA 0.488 52.609 52.037 0.141 0.000 0.742 31 A CB -0.356 18.741 19.000 0.161 0.000 0.790 31 A HN 0.407 nan 8.150 nan 0.000 0.472 32 R N -0.236 120.272 120.500 0.012 0.000 2.297 32 R HA 0.070 4.410 4.340 0.000 0.000 0.197 32 R C 0.759 177.061 176.300 0.004 0.000 0.943 32 R CA 0.404 56.511 56.100 0.013 0.000 1.038 32 R CB 0.139 30.439 30.300 -0.000 0.000 0.957 32 R HN 0.345 nan 8.270 nan 0.000 0.484 33 E N 0.958 121.137 120.200 -0.034 0.000 2.502 33 E HA -0.025 4.325 4.350 0.000 0.000 0.194 33 E C 0.137 176.830 176.600 0.156 0.000 1.062 33 E CA 0.107 56.498 56.400 -0.016 0.000 0.867 33 E CB 0.041 29.601 29.700 -0.234 0.000 0.888 33 E HN 0.050 nan 8.360 nan 0.000 0.510 34 R N 0.988 121.586 120.500 0.164 0.000 2.784 34 R HA 0.044 4.384 4.340 0.000 0.000 0.266 34 R C -0.064 176.186 176.300 -0.083 0.000 1.044 34 R CA -0.379 55.682 56.100 -0.065 0.000 1.151 34 R CB 0.164 30.409 30.300 -0.092 0.000 1.037 34 R HN -0.019 nan 8.270 nan 0.000 0.478 35 L N 3.242 124.373 121.223 -0.154 0.000 2.513 35 L HA 0.057 4.397 4.340 0.000 0.000 0.272 35 L C -0.635 176.196 176.870 -0.065 0.000 1.187 35 L CA 0.890 55.672 54.840 -0.097 0.000 0.895 35 L CB 0.615 42.605 42.059 -0.114 0.000 1.147 35 L HN 0.517 nan 8.230 nan 0.000 0.483 36 Q N 4.197 123.973 119.800 -0.040 0.000 2.421 36 Q HA 0.064 4.404 4.340 0.000 0.000 0.242 36 Q C 0.163 176.148 176.000 -0.026 0.000 1.024 36 Q CA -0.133 55.654 55.803 -0.027 0.000 0.891 36 Q CB 1.058 29.787 28.738 -0.015 0.000 1.222 36 Q HN 0.755 nan 8.270 nan 0.000 0.483 37 D N 2.722 123.105 120.400 -0.028 0.000 2.264 37 D HA -0.156 4.484 4.640 0.000 0.000 0.208 37 D C -0.164 176.127 176.300 -0.015 0.000 0.966 37 D CA 0.810 54.796 54.000 -0.024 0.000 0.864 37 D CB 0.411 41.194 40.800 -0.028 0.000 0.933 37 D HN 0.474 nan 8.370 nan 0.000 0.499 38 D N -1.475 118.918 120.400 -0.012 0.000 3.046 38 D HA -0.220 4.420 4.640 0.000 0.000 0.210 38 D C 0.404 176.700 176.300 -0.007 0.000 1.124 38 D CA 1.084 55.080 54.000 -0.007 0.000 0.986 38 D CB -1.507 39.290 40.800 -0.004 0.000 1.118 38 D HN 0.278 nan 8.370 nan 0.000 0.416 39 S N -2.808 112.886 115.700 -0.010 0.000 2.981 39 S HA -0.243 4.227 4.470 0.000 0.000 0.274 39 S C 0.423 175.018 174.600 -0.008 0.000 1.297 39 S CA 1.049 59.243 58.200 -0.009 0.000 1.266 39 S CB -0.846 62.350 63.200 -0.007 0.000 1.542 39 S HN 0.341 nan 8.310 nan 0.000 0.674 40 V N 3.225 123.135 119.914 -0.007 0.000 2.217 40 V HA 0.226 4.346 4.120 0.000 0.000 0.264 40 V C 0.485 176.575 176.094 -0.007 0.000 1.107 40 V CA -0.447 61.850 62.300 -0.005 0.000 0.913 40 V CB 0.503 32.325 31.823 -0.002 0.000 1.153 40 V HN 0.490 nan 8.190 nan 0.000 0.469 41 E N 2.644 122.839 120.200 -0.008 0.000 2.259 41 E HA 0.523 4.873 4.350 0.000 0.000 0.281 41 E C -0.005 176.590 176.600 -0.007 0.000 1.037 41 E CA -0.462 55.931 56.400 -0.010 0.000 0.854 41 E CB 1.374 31.066 29.700 -0.013 0.000 1.051 41 E HN 0.559 nan 8.360 nan 0.000 0.409 42 T N -1.218 113.332 114.554 -0.007 0.000 2.883 42 T HA 0.215 4.565 4.350 0.000 0.000 0.284 42 T C 1.145 175.842 174.700 -0.004 0.000 1.041 42 T CA -0.713 61.385 62.100 -0.003 0.000 1.007 42 T CB 1.085 69.954 68.868 0.002 0.000 1.220 42 T HN 0.207 nan 8.240 nan 0.000 0.552 43 V N 1.053 120.966 119.914 -0.001 0.000 2.546 43 V HA -0.181 3.939 4.120 0.000 0.000 0.254 43 V C 2.760 178.852 176.094 -0.003 0.000 1.076 43 V CA 2.529 64.829 62.300 -0.001 0.000 1.087 43 V CB -1.592 30.233 31.823 0.004 0.000 0.674 43 V HN 1.073 nan 8.190 nan 0.000 0.470 44 T N -0.360 114.193 114.554 -0.002 0.000 2.851 44 T HA -0.110 4.240 4.350 0.000 0.000 0.262 44 T C 2.116 176.807 174.700 -0.016 0.000 1.043 44 T CA 1.482 63.579 62.100 -0.005 0.000 1.140 44 T CB -0.206 68.663 68.868 0.001 0.000 0.872 44 T HN 0.592 nan 8.240 nan 0.000 0.446 45 S N 1.970 117.659 115.700 -0.017 0.000 2.353 45 S HA -0.057 4.413 4.470 0.000 0.000 0.222 45 S C 2.067 176.646 174.600 -0.035 0.000 1.035 45 S CA 1.039 59.223 58.200 -0.028 0.000 1.025 45 S CB -0.629 62.557 63.200 -0.024 0.000 0.902 45 S HN 0.388 nan 8.310 nan 0.000 0.440 46 I N 1.949 122.503 120.570 -0.028 0.000 2.087 46 I HA -0.257 3.913 4.170 0.000 0.000 0.240 46 I C 2.744 178.841 176.117 -0.033 0.000 1.054 46 I CA 1.470 62.753 61.300 -0.029 0.000 1.311 46 I CB -0.467 37.521 38.000 -0.020 0.000 1.024 46 I HN 0.220 nan 8.210 nan 0.000 0.402 47 E N 0.201 120.385 120.200 -0.026 0.000 2.077 47 E HA -0.268 4.082 4.350 0.000 0.000 0.193 47 E C 2.009 178.587 176.600 -0.037 0.000 0.989 47 E CA 1.221 57.605 56.400 -0.026 0.000 0.800 47 E CB -0.406 29.285 29.700 -0.014 0.000 0.746 47 E HN 0.450 nan 8.360 nan 0.000 0.452 48 Q N 1.009 120.784 119.800 -0.043 0.000 2.050 48 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 48 Q C 1.998 177.945 176.000 -0.087 0.000 0.980 48 Q CA 2.141 57.909 55.803 -0.058 0.000 0.840 48 Q CB -0.586 28.117 28.738 -0.058 0.000 0.898 48 Q HN 0.200 nan 8.270 nan 0.000 0.424 49 A N 0.338 123.104 122.820 -0.090 0.000 2.024 49 A HA -0.207 4.113 4.320 0.000 0.000 0.220 49 A C 1.950 179.470 177.584 -0.107 0.000 1.164 49 A CA 1.682 53.650 52.037 -0.116 0.000 0.643 49 A CB -0.432 18.513 19.000 -0.092 0.000 0.806 49 A HN 0.418 nan 8.150 nan 0.000 0.451 50 K N -0.562 119.793 120.400 -0.076 0.000 2.031 50 K HA -0.033 4.287 4.320 0.000 0.000 0.205 50 K C 1.875 178.433 176.600 -0.070 0.000 1.049 50 K CA 1.333 57.581 56.287 -0.064 0.000 0.939 50 K CB -0.325 32.148 32.500 -0.044 0.000 0.717 50 K HN 0.311 nan 8.250 nan 0.000 0.438 51 V N 2.047 121.923 119.914 -0.063 0.000 2.343 51 V HA -0.233 3.887 4.120 0.000 0.000 0.247 51 V C 1.989 178.038 176.094 -0.075 0.000 1.051 51 V CA 1.751 64.022 62.300 -0.048 0.000 1.036 51 V CB -0.494 31.316 31.823 -0.021 0.000 0.654 51 V HN 0.329 nan 8.190 nan 0.000 0.451 52 E N -0.343 119.774 120.200 -0.137 0.000 2.097 52 E HA -0.246 4.104 4.350 0.000 0.000 0.196 52 E C 2.348 178.816 176.600 -0.220 0.000 1.000 52 E CA 1.291 57.531 56.400 -0.267 0.000 0.804 52 E CB -0.125 29.267 29.700 -0.512 0.000 0.740 52 E HN 0.538 nan 8.360 nan 0.000 0.454 53 E N 0.910 121.014 120.200 -0.161 0.000 2.047 53 E HA -0.147 4.203 4.350 0.000 0.000 0.191 53 E C 1.898 178.444 176.600 -0.089 0.000 0.987 53 E CA 1.012 57.348 56.400 -0.107 0.000 0.799 53 E CB -0.022 29.629 29.700 -0.082 0.000 0.752 53 E HN 0.248 nan 8.360 nan 0.000 0.449 54 K N 0.325 120.671 120.400 -0.089 0.000 2.147 54 K HA -0.077 4.243 4.320 0.000 0.000 0.205 54 K C 2.053 178.572 176.600 -0.135 0.000 1.049 54 K CA 0.809 57.038 56.287 -0.096 0.000 0.936 54 K CB 0.075 32.529 32.500 -0.076 0.000 0.722 54 K HN 0.098 nan 8.250 nan 0.000 0.446 55 I N 1.128 121.612 120.570 -0.144 0.000 2.333 55 I HA -0.153 4.017 4.170 0.000 0.000 0.246 55 I C 2.498 178.382 176.117 -0.388 0.000 1.106 55 I CA 1.171 62.297 61.300 -0.290 0.000 1.411 55 I CB -0.945 36.932 38.000 -0.206 0.000 1.082 55 I HN 0.162 nan 8.210 nan 0.000 0.420 56 Q N 1.795 121.543 119.800 -0.087 0.000 2.045 56 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 56 Q C 2.022 178.007 176.000 -0.026 0.000 0.991 56 Q CA 2.007 57.870 55.803 0.100 0.000 0.851 56 Q CB -0.244 28.591 28.738 0.161 0.000 0.911 56 Q HN 0.484 nan 8.270 nan 0.000 0.418 57 E N -0.975 119.152 120.200 -0.121 0.000 2.048 57 E HA -0.232 4.118 4.350 0.000 0.000 0.202 57 E C 1.979 178.436 176.600 -0.239 0.000 1.021 57 E CA 1.865 58.132 56.400 -0.222 0.000 0.825 57 E CB -0.299 29.282 29.700 -0.198 0.000 0.756 57 E HN 0.229 nan 8.360 nan 0.000 0.454 58 V N 0.964 120.754 119.914 -0.207 0.000 2.324 58 V HA -0.278 3.842 4.120 0.000 0.000 0.250 58 V C 2.033 178.137 176.094 0.016 0.000 1.060 58 V CA 1.827 64.027 62.300 -0.166 0.000 1.042 58 V CB -0.652 31.062 31.823 -0.181 0.000 0.650 58 V HN 0.287 nan 8.190 nan 0.000 0.450 59 F N 0.486 120.414 119.950 -0.036 0.000 2.046 59 F HA -0.210 4.317 4.527 0.000 0.000 0.297 59 F C 2.598 178.422 175.800 0.039 0.000 1.123 59 F CA 1.399 59.420 58.000 0.036 0.000 1.199 59 F CB -0.416 38.591 39.000 0.012 0.000 0.972 59 F HN 0.105 nan 8.300 nan 0.000 0.474 60 S N -0.307 115.467 115.700 0.124 0.000 2.595 60 S HA -0.152 4.318 4.470 0.000 0.000 0.235 60 S C 1.898 176.329 174.600 -0.281 0.000 0.974 60 S CA 0.696 58.871 58.200 -0.042 0.000 0.942 60 S CB -0.332 62.754 63.200 -0.191 0.000 0.766 60 S HN 0.335 nan 8.310 nan 0.000 0.536 61 S N 1.147 116.619 115.700 -0.380 0.000 2.381 61 S HA -0.243 4.227 4.470 0.000 0.000 0.230 61 S C 1.534 175.819 174.600 -0.525 0.000 1.052 61 S CA 1.654 59.507 58.200 -0.578 0.000 1.068 61 S CB -0.438 62.304 63.200 -0.763 0.000 0.918 61 S HN 0.671 nan 8.310 nan 0.000 0.448 62 Y N 1.637 121.910 120.300 -0.046 0.000 2.089 62 Y HA -0.037 4.513 4.550 0.000 0.000 0.282 62 Y C 2.579 178.477 175.900 -0.004 0.000 1.139 62 Y CA 1.563 59.652 58.100 -0.018 0.000 1.123 62 Y CB -0.600 37.854 38.460 -0.010 0.000 0.980 62 Y HN 0.206 nan 8.280 nan 0.000 0.493 63 K N -0.286 120.238 120.400 0.207 0.000 2.015 63 K HA -0.222 4.098 4.320 0.000 0.000 0.216 63 K C 1.817 178.469 176.600 0.087 0.000 1.052 63 K CA 2.189 58.594 56.287 0.197 0.000 0.937 63 K CB -0.710 31.973 32.500 0.304 0.000 0.719 63 K HN 0.151 nan 8.250 nan 0.000 0.446 64 F N 1.698 121.532 119.950 -0.194 0.000 2.161 64 F HA -0.159 4.368 4.527 0.000 0.000 0.300 64 F C 1.964 177.448 175.800 -0.526 0.000 1.089 64 F CA 1.043 58.880 58.000 -0.272 0.000 1.282 64 F CB -0.600 38.313 39.000 -0.144 0.000 1.010 64 F HN 0.133 nan 8.300 nan 0.000 0.485 65 N N -1.246 117.321 118.700 -0.222 0.000 2.373 65 N HA -0.055 4.685 4.740 0.000 0.000 0.181 65 N C -0.422 174.977 175.510 -0.185 0.000 1.082 65 N CA 0.536 53.461 53.050 -0.208 0.000 0.885 65 N CB -0.324 38.120 38.487 -0.072 0.000 0.977 65 N HN 0.424 nan 8.380 nan 0.000 0.462 66 H N -0.689 118.442 119.070 0.101 0.000 2.882 66 H HA -0.098 4.458 4.556 0.000 0.000 0.314 66 H C -0.738 174.634 175.328 0.074 0.000 1.270 66 H CA 0.246 56.342 56.048 0.080 0.000 1.165 66 H CB -1.976 27.818 29.762 0.053 0.000 1.436 66 H HN 0.161 nan 8.280 nan 0.000 0.431 67 L N -0.519 120.793 121.223 0.147 0.000 2.283 67 L HA 0.692 5.032 4.340 0.000 0.000 0.259 67 L C 0.215 177.166 176.870 0.134 0.000 1.027 67 L CA -1.666 53.252 54.840 0.130 0.000 0.828 67 L CB 1.891 44.023 42.059 0.121 0.000 1.380 67 L HN -0.035 nan 8.230 nan 0.000 0.425 68 V N -0.074 119.895 119.914 0.092 0.000 2.509 68 V HA 0.304 4.424 4.120 0.000 0.000 0.284 68 V C -2.205 173.901 176.094 0.021 0.000 1.047 68 V CA -1.689 60.638 62.300 0.044 0.000 0.952 68 V CB 0.498 32.331 31.823 0.016 0.000 0.988 68 V HN 0.586 nan 8.190 nan 0.000 0.469 69 P HA 0.336 nan 4.420 nan 0.000 0.267 69 P C -0.441 176.744 177.300 -0.191 0.000 1.209 69 P CA -0.053 62.814 63.100 -0.388 0.000 0.763 69 P CB 0.318 31.521 31.700 -0.829 0.000 0.816 70 R N 3.112 123.568 120.500 -0.073 0.000 2.487 70 R HA 0.279 4.619 4.340 0.000 0.000 0.288 70 R C -0.994 175.306 176.300 0.000 0.000 1.394 70 R CA -0.878 55.204 56.100 -0.030 0.000 1.155 70 R CB 0.385 30.689 30.300 0.007 0.000 1.156 70 R HN 0.342 nan 8.270 nan 0.000 0.553 71 L N 3.691 124.895 121.223 -0.031 0.000 2.500 71 L HA 0.163 4.503 4.340 0.000 0.000 0.272 71 L C -0.352 176.527 176.870 0.015 0.000 1.149 71 L CA 0.629 55.471 54.840 0.004 0.000 0.897 71 L CB 1.034 43.085 42.059 -0.015 0.000 1.178 71 L HN 0.201 nan 8.230 nan 0.000 0.473 72 V N 4.334 124.265 119.914 0.029 0.000 2.841 72 V HA 0.376 4.496 4.120 0.000 0.000 0.310 72 V C -0.588 175.521 176.094 0.026 0.000 1.090 72 V CA -0.881 61.432 62.300 0.021 0.000 0.930 72 V CB 2.248 34.078 31.823 0.011 0.000 1.014 72 V HN 0.443 nan 8.190 nan 0.000 0.425 73 L N 4.252 125.492 121.223 0.028 0.000 2.268 73 L HA 0.438 4.778 4.340 0.000 0.000 0.289 73 L C 0.716 177.558 176.870 -0.046 0.000 1.064 73 L CA 0.200 55.069 54.840 0.049 0.000 0.824 73 L CB 0.988 43.101 42.059 0.089 0.000 1.202 73 L HN 0.643 nan 8.230 nan 0.000 0.433 74 Q N 4.691 124.377 119.800 -0.190 0.000 2.667 74 Q HA -0.104 4.236 4.340 0.000 0.000 0.185 74 Q C 1.212 176.880 176.000 -0.552 0.000 1.117 74 Q CA 0.348 55.922 55.803 -0.381 0.000 0.937 74 Q CB -0.612 27.838 28.738 -0.480 0.000 1.710 74 Q HN 0.697 nan 8.270 nan 0.000 0.447 75 R N 0.826 121.214 120.500 -0.187 0.000 2.096 75 R HA -0.154 4.186 4.340 0.000 0.000 0.235 75 R C 1.148 177.427 176.300 -0.034 0.000 1.127 75 R CA 1.040 57.114 56.100 -0.043 0.000 0.968 75 R CB 0.471 30.767 30.300 -0.007 0.000 0.861 75 R HN 0.241 nan 8.270 nan 0.000 0.440 76 E N 0.540 120.706 120.200 -0.057 0.000 2.072 76 E HA -0.137 4.213 4.350 0.000 0.000 0.190 76 E C 1.848 178.415 176.600 -0.055 0.000 0.982 76 E CA 1.011 57.383 56.400 -0.047 0.000 0.803 76 E CB -0.029 29.759 29.700 0.147 0.000 0.755 76 E HN 0.061 nan 8.360 nan 0.000 0.453 77 K N 0.203 120.631 120.400 0.046 0.000 2.097 77 K HA -0.129 4.191 4.320 0.000 0.000 0.206 77 K C 1.975 178.675 176.600 0.167 0.000 1.049 77 K CA 1.142 57.508 56.287 0.130 0.000 0.933 77 K CB -0.292 32.202 32.500 -0.011 0.000 0.717 77 K HN 0.181 nan 8.250 nan 0.000 0.442 78 H N -1.454 117.683 119.070 0.110 0.000 2.389 78 H HA -0.073 4.483 4.556 0.000 0.000 0.299 78 H C 1.773 177.191 175.328 0.151 0.000 1.081 78 H CA 1.278 57.422 56.048 0.161 0.000 1.345 78 H CB -0.538 29.296 29.762 0.121 0.000 1.393 78 H HN 0.192 nan 8.280 nan 0.000 0.520 79 F N 1.533 121.480 119.950 -0.004 0.000 2.186 79 F HA -0.150 4.377 4.527 0.000 0.000 0.299 79 F C 2.069 177.793 175.800 -0.127 0.000 1.090 79 F CA 1.478 59.392 58.000 -0.144 0.000 1.307 79 F CB -0.404 38.399 39.000 -0.328 0.000 1.019 79 F HN 0.187 nan 8.300 nan 0.000 0.489 80 H N -2.642 116.400 119.070 -0.047 0.000 2.462 80 H HA -0.112 4.444 4.556 0.000 0.000 0.292 80 H C 1.741 177.048 175.328 -0.035 0.000 1.049 80 H CA 1.494 57.448 56.048 -0.156 0.000 1.334 80 H CB -0.393 29.384 29.762 0.026 0.000 1.404 80 H HN 0.396 nan 8.280 nan 0.000 0.544 81 Y N 1.513 121.839 120.300 0.044 0.000 2.153 81 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 81 Y C 1.936 177.892 175.900 0.093 0.000 1.127 81 Y CA 1.179 59.343 58.100 0.108 0.000 1.131 81 Y CB -0.615 37.944 38.460 0.165 0.000 0.995 81 Y HN 0.063 nan 8.280 nan 0.000 0.505 82 L N 0.617 121.792 121.223 -0.080 0.000 2.017 82 L HA -0.240 4.100 4.340 0.000 0.000 0.208 82 L C 2.645 179.313 176.870 -0.336 0.000 1.073 82 L CA 2.098 56.773 54.840 -0.275 0.000 0.745 82 L CB -0.756 41.218 42.059 -0.141 0.000 0.894 82 L HN 0.141 nan 8.230 nan 0.000 0.432 83 K N -0.016 120.143 120.400 -0.401 0.000 2.160 83 K HA -0.209 4.111 4.320 0.000 0.000 0.206 83 K C 2.363 178.800 176.600 -0.272 0.000 1.047 83 K CA 1.307 57.331 56.287 -0.438 0.000 0.930 83 K CB 0.060 32.070 32.500 -0.817 0.000 0.720 83 K HN 0.185 nan 8.250 nan 0.000 0.450 84 R N -0.556 119.825 120.500 -0.198 0.000 2.075 84 R HA -0.017 4.323 4.340 0.000 0.000 0.226 84 R C 2.421 178.621 176.300 -0.166 0.000 1.114 84 R CA 1.298 57.326 56.100 -0.119 0.000 0.972 84 R CB -0.613 29.681 30.300 -0.011 0.000 0.869 84 R HN 0.387 nan 8.270 nan 0.000 0.437 85 G N 1.113 109.758 108.800 -0.259 0.000 2.470 85 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 85 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 85 G C 1.341 175.937 174.900 -0.506 0.000 1.121 85 G CA 0.140 44.972 45.100 -0.448 0.000 0.766 85 G HN 0.185 nan 8.290 nan 0.000 0.553 86 L N 0.013 120.989 121.223 -0.412 0.000 2.376 86 L HA 0.269 4.609 4.340 0.000 0.000 0.219 86 L C 2.437 179.152 176.870 -0.258 0.000 1.133 86 L CA 1.323 55.964 54.840 -0.331 0.000 0.816 86 L CB -0.080 41.823 42.059 -0.259 0.000 0.933 86 L HN 0.195 nan 8.230 nan 0.000 0.449 87 R N 0.184 120.550 120.500 -0.222 0.000 2.123 87 R HA 0.194 4.534 4.340 0.000 0.000 0.209 87 R C -0.141 176.061 176.300 -0.163 0.000 1.078 87 R CA 0.994 56.992 56.100 -0.171 0.000 1.028 87 R CB 0.182 30.407 30.300 -0.126 0.000 0.939 87 R HN 0.603 nan 8.270 nan 0.000 0.463 88 Q N -0.527 119.184 119.800 -0.149 0.000 2.545 88 Q HA 0.378 4.718 4.340 0.000 0.000 0.273 88 Q C -1.743 174.215 176.000 -0.070 0.000 0.975 88 Q CA -0.847 54.892 55.803 -0.107 0.000 0.876 88 Q CB 1.219 29.918 28.738 -0.065 0.000 1.472 88 Q HN 0.078 nan 8.270 nan 0.000 0.389 89 L N 1.263 122.468 121.223 -0.031 0.000 2.333 89 L HA 0.662 5.002 4.340 0.000 0.000 0.263 89 L C 0.399 177.354 176.870 0.141 0.000 1.014 89 L CA -0.898 53.976 54.840 0.057 0.000 0.820 89 L CB 2.325 44.368 42.059 -0.027 0.000 1.352 89 L HN 0.962 nan 8.230 nan 0.000 0.421 90 T N -3.644 111.046 114.554 0.226 0.000 2.726 90 T HA 0.060 4.410 4.350 0.000 0.000 0.294 90 T C 0.692 175.506 174.700 0.189 0.000 1.013 90 T CA -0.144 62.063 62.100 0.178 0.000 0.996 90 T CB 0.528 69.496 68.868 0.166 0.000 1.016 90 T HN 0.739 nan 8.240 nan 0.000 0.529 91 D N -0.326 120.147 120.400 0.122 0.000 2.378 91 D HA 0.029 4.669 4.640 0.000 0.000 0.222 91 D C 1.839 178.193 176.300 0.090 0.000 0.980 91 D CA 0.797 54.858 54.000 0.102 0.000 0.907 91 D CB -0.647 40.192 40.800 0.065 0.000 0.899 91 D HN 0.663 nan 8.370 nan 0.000 0.527 92 A N -0.534 122.340 122.820 0.091 0.000 2.121 92 A HA -0.081 4.239 4.320 0.000 0.000 0.218 92 A C 1.118 178.627 177.584 -0.125 0.000 1.154 92 A CA 0.492 52.520 52.037 -0.016 0.000 0.679 92 A CB -0.804 18.175 19.000 -0.035 0.000 0.795 92 A HN 0.369 nan 8.150 nan 0.000 0.458 93 Y N -0.200 120.157 120.300 0.096 0.000 2.524 93 Y HA 0.154 4.704 4.550 0.000 0.000 0.266 93 Y C 1.756 177.718 175.900 0.104 0.000 1.180 93 Y CA -0.040 58.135 58.100 0.125 0.000 1.244 93 Y CB 0.147 38.710 38.460 0.172 0.000 1.125 93 Y HN 0.432 nan 8.280 nan 0.000 0.524 94 E N -0.489 119.799 120.200 0.148 0.000 2.204 94 E HA -0.213 4.137 4.350 0.000 0.000 0.195 94 E C 2.023 178.680 176.600 0.096 0.000 0.990 94 E CA 1.365 57.833 56.400 0.112 0.000 0.821 94 E CB -0.153 29.589 29.700 0.070 0.000 0.750 94 E HN 0.642 nan 8.360 nan 0.000 0.477 95 C N -0.684 118.658 119.300 0.070 0.000 2.472 95 C HA 0.127 4.587 4.460 0.000 0.000 0.278 95 C C 1.656 176.706 174.990 0.100 0.000 1.447 95 C CA -0.210 58.840 59.018 0.055 0.000 1.773 95 C CB -0.837 26.905 27.740 0.004 0.000 1.793 95 C HN 0.214 nan 8.230 nan 0.000 0.544 96 L N 0.871 122.203 121.223 0.182 0.000 3.110 96 L HA 0.241 4.581 4.340 0.000 0.000 0.266 96 L C 1.395 178.402 176.870 0.228 0.000 1.257 96 L CA 0.151 55.142 54.840 0.252 0.000 1.038 96 L CB -0.176 42.150 42.059 0.445 0.000 1.395 96 L HN 0.153 nan 8.230 nan 0.000 0.566 97 D N 1.124 121.624 120.400 0.166 0.000 2.350 97 D HA -0.091 4.549 4.640 0.000 0.000 0.216 97 D C 1.586 177.955 176.300 0.114 0.000 0.968 97 D CA 0.960 55.042 54.000 0.137 0.000 0.894 97 D CB 0.540 41.401 40.800 0.103 0.000 0.909 97 D HN 0.293 nan 8.370 nan 0.000 0.520 98 A N -0.891 121.989 122.820 0.101 0.000 2.535 98 A HA 0.371 4.691 4.320 0.000 0.000 0.273 98 A C 0.779 178.421 177.584 0.097 0.000 1.267 98 A CA -0.326 51.750 52.037 0.065 0.000 0.940 98 A CB 0.498 19.506 19.000 0.013 0.000 1.101 98 A HN 0.042 nan 8.150 nan 0.000 0.521 99 S N -0.457 115.343 115.700 0.166 0.000 2.835 99 S HA 0.186 4.656 4.470 0.000 0.000 0.248 99 S C 1.079 175.814 174.600 0.225 0.000 1.070 99 S CA -0.508 57.850 58.200 0.264 0.000 1.090 99 S CB 0.088 63.445 63.200 0.262 0.000 0.978 99 S HN 0.570 nan 8.310 nan 0.000 0.510 100 R N 1.739 122.348 120.500 0.181 0.000 2.115 100 R HA -0.016 4.324 4.340 0.000 0.000 0.230 100 R C -1.132 175.244 176.300 0.125 0.000 1.111 100 R CA 1.123 57.340 56.100 0.196 0.000 0.976 100 R CB -1.208 29.296 30.300 0.340 0.000 0.870 100 R HN 0.288 nan 8.270 nan 0.000 0.445 101 P HA -0.123 nan 4.420 nan 0.000 0.223 101 P C 0.301 177.440 177.300 -0.268 0.000 1.151 101 P CA 0.920 63.921 63.100 -0.164 0.000 0.787 101 P CB -0.016 31.494 31.700 -0.318 0.000 0.788 102 W N -0.684 120.418 121.300 -0.330 0.000 2.409 102 W HA -0.032 4.628 4.660 0.000 0.000 0.299 102 W C 2.002 177.957 176.519 -0.939 0.000 1.203 102 W CA 0.456 57.339 57.345 -0.770 0.000 1.298 102 W CB -0.823 28.008 29.460 -1.049 0.000 1.127 102 W HN -0.147 nan 8.180 nan 0.000 0.528 103 L N -0.915 120.168 121.223 -0.233 0.000 2.083 103 L HA -0.262 4.078 4.340 0.000 0.000 0.209 103 L C 2.299 179.101 176.870 -0.114 0.000 1.083 103 L CA 0.960 55.777 54.840 -0.039 0.000 0.752 103 L CB -0.943 41.117 42.059 0.002 0.000 0.899 103 L HN 0.075 nan 8.230 nan 0.000 0.433 104 C N -1.443 117.792 119.300 -0.110 0.000 2.453 104 C HA -0.214 4.246 4.460 0.000 0.000 0.277 104 C C 2.715 177.651 174.990 -0.090 0.000 1.262 104 C CA 0.431 59.387 59.018 -0.102 0.000 1.718 104 C CB -0.844 26.863 27.740 -0.054 0.000 2.031 104 C HN 0.547 nan 8.230 nan 0.000 0.480 105 Y N 0.885 121.055 120.300 -0.217 0.000 2.097 105 Y HA -0.199 4.351 4.550 0.000 0.000 0.282 105 Y C 2.367 178.283 175.900 0.027 0.000 1.152 105 Y CA 1.526 59.520 58.100 -0.177 0.000 1.136 105 Y CB -0.671 37.594 38.460 -0.323 0.000 0.975 105 Y HN 0.375 nan 8.280 nan 0.000 0.498 106 W N 0.478 121.680 121.300 -0.163 0.000 2.335 106 W HA -0.219 4.441 4.660 0.000 0.000 0.311 106 W C 2.482 178.839 176.519 -0.271 0.000 1.213 106 W CA 1.429 58.617 57.345 -0.261 0.000 1.274 106 W CB -1.315 28.186 29.460 0.068 0.000 1.148 106 W HN 0.205 nan 8.180 nan 0.000 0.498 107 I N -0.417 120.136 120.570 -0.029 0.000 2.163 107 I HA -0.267 3.903 4.170 0.000 0.000 0.240 107 I C 2.165 178.193 176.117 -0.149 0.000 1.081 107 I CA 0.946 62.141 61.300 -0.176 0.000 1.353 107 I CB -0.868 36.918 38.000 -0.357 0.000 1.054 107 I HN -0.221 nan 8.210 nan 0.000 0.407 108 L N 0.123 121.265 121.223 -0.136 0.000 2.642 108 L HA -0.201 4.139 4.340 0.000 0.000 0.236 108 L C 2.061 178.888 176.870 -0.072 0.000 1.169 108 L CA 1.650 56.433 54.840 -0.094 0.000 0.851 108 L CB -1.066 40.951 42.059 -0.070 0.000 0.968 108 L HN 0.330 nan 8.230 nan 0.000 0.453 109 H N -2.956 115.955 119.070 -0.265 0.000 2.788 109 H HA 0.173 4.729 4.556 0.000 0.000 0.262 109 H C 2.163 177.363 175.328 -0.213 0.000 0.968 109 H CA 0.871 56.743 56.048 -0.293 0.000 1.218 109 H CB 0.489 29.887 29.762 -0.608 0.000 1.443 109 H HN 0.103 nan 8.280 nan 0.000 0.478 110 S N 0.393 115.915 115.700 -0.296 0.000 2.371 110 S HA -0.046 4.424 4.470 0.000 0.000 0.224 110 S C 2.138 176.643 174.600 -0.159 0.000 1.029 110 S CA 1.126 59.171 58.200 -0.258 0.000 0.978 110 S CB -0.172 62.945 63.200 -0.137 0.000 0.833 110 S HN 0.338 nan 8.310 nan 0.000 0.466 111 L N 1.513 122.681 121.223 -0.092 0.000 2.083 111 L HA -0.113 4.227 4.340 0.000 0.000 0.209 111 L C 2.738 179.577 176.870 -0.050 0.000 1.083 111 L CA 1.331 56.166 54.840 -0.009 0.000 0.752 111 L CB -0.551 41.522 42.059 0.024 0.000 0.899 111 L HN 0.376 nan 8.230 nan 0.000 0.433 112 E N 0.766 120.906 120.200 -0.100 0.000 2.110 112 E HA -0.225 4.125 4.350 0.000 0.000 0.193 112 E C 2.261 178.788 176.600 -0.122 0.000 0.988 112 E CA 1.224 57.572 56.400 -0.086 0.000 0.804 112 E CB 0.029 29.705 29.700 -0.039 0.000 0.745 112 E HN 0.479 nan 8.360 nan 0.000 0.458 113 L N 0.280 121.369 121.223 -0.223 0.000 2.209 113 L HA -0.051 4.289 4.340 0.000 0.000 0.207 113 L C 2.178 179.004 176.870 -0.073 0.000 1.094 113 L CA 0.405 55.142 54.840 -0.172 0.000 0.790 113 L CB 0.011 41.909 42.059 -0.269 0.000 0.932 113 L HN 0.128 nan 8.230 nan 0.000 0.447 114 L N -0.526 120.661 121.223 -0.060 0.000 2.627 114 L HA -0.021 4.319 4.340 0.000 0.000 0.233 114 L C 0.593 177.440 176.870 -0.038 0.000 1.144 114 L CA 0.073 54.903 54.840 -0.017 0.000 0.892 114 L CB -0.385 41.690 42.059 0.026 0.000 1.039 114 L HN 0.262 nan 8.230 nan 0.000 0.442 115 D N 0.257 120.631 120.400 -0.044 0.000 3.012 115 D HA -0.179 4.461 4.640 0.000 0.000 0.222 115 D C 0.410 176.666 176.300 -0.073 0.000 1.167 115 D CA 0.733 54.703 54.000 -0.049 0.000 0.854 115 D CB -0.249 40.526 40.800 -0.041 0.000 1.107 115 D HN 0.310 nan 8.370 nan 0.000 0.421 116 E N 0.377 120.536 120.200 -0.068 0.000 2.345 116 E HA 0.376 4.726 4.350 0.000 0.000 0.259 116 E C -1.815 174.767 176.600 -0.030 0.000 1.117 116 E CA -1.155 55.185 56.400 -0.099 0.000 0.913 116 E CB 0.287 29.974 29.700 -0.022 0.000 1.057 116 E HN 0.297 nan 8.360 nan 0.000 0.432 117 P HA 0.246 nan 4.420 nan 0.000 0.278 117 P C -0.400 176.928 177.300 0.045 0.000 1.238 117 P CA -0.209 62.898 63.100 0.010 0.000 0.794 117 P CB 0.776 32.479 31.700 0.005 0.000 0.955 118 I N 2.283 122.860 120.570 0.012 0.000 2.750 118 I HA 0.249 4.419 4.170 0.000 0.000 0.279 118 I C -2.300 173.811 176.117 -0.010 0.000 1.206 118 I CA -2.635 58.664 61.300 -0.000 0.000 1.101 118 I CB -0.299 37.689 38.000 -0.021 0.000 1.431 118 I HN 0.120 nan 8.210 nan 0.000 0.551 119 P HA -0.089 nan 4.420 nan 0.000 0.260 119 P C 0.982 178.270 177.300 -0.020 0.000 1.147 119 P CA 0.528 63.624 63.100 -0.006 0.000 0.758 119 P CB 0.531 32.231 31.700 0.001 0.000 0.744 120 Q N 1.826 121.613 119.800 -0.022 0.000 2.515 120 Q HA -0.161 4.179 4.340 0.000 0.000 0.215 120 Q C 1.024 177.007 176.000 -0.029 0.000 0.983 120 Q CA 1.091 56.876 55.803 -0.030 0.000 0.905 120 Q CB -0.265 28.455 28.738 -0.029 0.000 0.961 120 Q HN 0.526 nan 8.270 nan 0.000 0.503 121 I N -1.951 118.605 120.570 -0.024 0.000 3.039 121 I HA -0.102 4.068 4.170 0.000 0.000 0.270 121 I C 1.964 178.066 176.117 -0.026 0.000 1.150 121 I CA 0.312 61.599 61.300 -0.022 0.000 1.448 121 I CB -0.459 37.530 38.000 -0.018 0.000 1.197 121 I HN -0.080 nan 8.210 nan 0.000 0.450 122 V N 1.125 121.022 119.914 -0.029 0.000 2.358 122 V HA -0.213 3.907 4.120 0.000 0.000 0.246 122 V C 2.672 178.743 176.094 -0.039 0.000 1.047 122 V CA 2.043 64.321 62.300 -0.038 0.000 1.035 122 V CB -0.418 31.379 31.823 -0.043 0.000 0.658 122 V HN 0.410 nan 8.190 nan 0.000 0.452 123 A N -0.952 121.844 122.820 -0.040 0.000 1.940 123 A HA -0.212 4.108 4.320 0.000 0.000 0.219 123 A C 2.321 179.881 177.584 -0.040 0.000 1.176 123 A CA 2.597 54.605 52.037 -0.047 0.000 0.631 123 A CB -1.024 17.942 19.000 -0.057 0.000 0.814 123 A HN 0.559 nan 8.150 nan 0.000 0.446 124 T N 0.247 114.780 114.554 -0.034 0.000 2.737 124 T HA -0.112 4.238 4.350 0.000 0.000 0.265 124 T C 1.524 176.222 174.700 -0.003 0.000 1.038 124 T CA 1.399 63.485 62.100 -0.024 0.000 1.144 124 T CB -0.405 68.450 68.868 -0.022 0.000 0.866 124 T HN 0.506 nan 8.240 nan 0.000 0.434 125 D N 1.048 121.446 120.400 -0.003 0.000 2.104 125 D HA -0.081 4.559 4.640 0.000 0.000 0.194 125 D C 2.283 178.617 176.300 0.056 0.000 0.994 125 D CA 0.786 54.796 54.000 0.016 0.000 0.830 125 D CB -0.607 40.184 40.800 -0.015 0.000 0.959 125 D HN 0.195 nan 8.370 nan 0.000 0.452 126 V N 1.110 121.041 119.914 0.029 0.000 2.287 126 V HA -0.290 3.830 4.120 0.000 0.000 0.248 126 V C 2.791 178.929 176.094 0.072 0.000 1.053 126 V CA 1.438 63.776 62.300 0.064 0.000 1.027 126 V CB -0.582 31.240 31.823 -0.001 0.000 0.646 126 V HN 0.298 nan 8.190 nan 0.000 0.447 127 C N -0.693 118.620 119.300 0.021 0.000 2.425 127 C HA -0.194 4.266 4.460 0.000 0.000 0.277 127 C C 2.812 177.823 174.990 0.035 0.000 1.280 127 C CA 1.494 60.517 59.018 0.008 0.000 1.744 127 C CB -1.019 26.712 27.740 -0.015 0.000 1.989 127 C HN 0.691 nan 8.230 nan 0.000 0.491 128 Q N -0.545 119.289 119.800 0.056 0.000 2.123 128 Q HA -0.177 4.163 4.340 0.000 0.000 0.199 128 Q C 2.043 178.107 176.000 0.107 0.000 0.966 128 Q CA 1.411 57.255 55.803 0.067 0.000 0.845 128 Q CB -0.272 28.503 28.738 0.062 0.000 0.907 128 Q HN 0.647 nan 8.270 nan 0.000 0.439 129 F N 0.916 120.860 119.950 -0.010 0.000 2.128 129 F HA -0.068 4.459 4.527 0.000 0.000 0.295 129 F C 1.642 177.452 175.800 0.017 0.000 1.100 129 F CA 1.120 59.116 58.000 -0.007 0.000 1.260 129 F CB -0.326 38.657 39.000 -0.029 0.000 1.009 129 F HN 0.038 nan 8.300 nan 0.000 0.476 130 L N 0.150 121.256 121.223 -0.195 0.000 2.127 130 L HA -0.222 4.118 4.340 0.000 0.000 0.211 130 L C 2.413 179.291 176.870 0.013 0.000 1.089 130 L CA 1.820 56.538 54.840 -0.204 0.000 0.757 130 L CB -0.802 41.172 42.059 -0.143 0.000 0.899 130 L HN 0.259 nan 8.230 nan 0.000 0.434 131 E N 0.460 120.666 120.200 0.011 0.000 2.153 131 E HA -0.196 4.154 4.350 0.000 0.000 0.194 131 E C 2.261 178.830 176.600 -0.051 0.000 0.988 131 E CA 0.786 57.200 56.400 0.023 0.000 0.811 131 E CB 0.057 29.769 29.700 0.020 0.000 0.746 131 E HN 0.458 nan 8.360 nan 0.000 0.466 132 L N -0.464 120.695 121.223 -0.107 0.000 2.240 132 L HA -0.109 4.231 4.340 0.000 0.000 0.211 132 L C 2.244 179.008 176.870 -0.177 0.000 1.106 132 L CA 0.299 55.066 54.840 -0.122 0.000 0.793 132 L CB 0.054 42.063 42.059 -0.084 0.000 0.927 132 L HN 0.332 nan 8.230 nan 0.000 0.446 133 C N -1.087 118.060 119.300 -0.255 0.000 2.467 133 C HA -0.061 4.399 4.460 0.000 0.000 0.279 133 C C 1.589 176.524 174.990 -0.092 0.000 1.347 133 C CA -0.385 58.523 59.018 -0.183 0.000 1.748 133 C CB -0.580 27.026 27.740 -0.222 0.000 1.977 133 C HN 0.414 nan 8.230 nan 0.000 0.501 134 Q N 1.605 121.312 119.800 -0.155 0.000 2.330 134 Q HA 0.092 4.432 4.340 0.000 0.000 0.279 134 Q C 0.146 175.919 176.000 -0.378 0.000 1.024 134 Q CA 0.302 55.745 55.803 -0.601 0.000 0.900 134 Q CB 0.533 28.825 28.738 -0.744 0.000 1.221 134 Q HN 0.490 nan 8.270 nan 0.000 0.396 135 S N 3.854 119.303 115.700 -0.418 0.000 2.585 135 S HA 0.366 4.836 4.470 0.000 0.000 0.277 135 S C -1.691 172.777 174.600 -0.221 0.000 1.241 135 S CA -1.622 56.424 58.200 -0.257 0.000 1.041 135 S CB 0.946 63.998 63.200 -0.247 0.000 0.987 135 S HN 0.654 nan 8.310 nan 0.000 0.512 136 P HA 0.012 nan 4.420 nan 0.000 0.230 136 P C -0.052 177.194 177.300 -0.089 0.000 1.158 136 P CA 0.777 63.818 63.100 -0.099 0.000 0.769 136 P CB 0.082 31.745 31.700 -0.062 0.000 0.807 137 D N -0.223 120.113 120.400 -0.107 0.000 2.340 137 D HA 0.254 4.894 4.640 0.000 0.000 0.217 137 D C 1.172 177.423 176.300 -0.081 0.000 1.081 137 D CA 0.545 54.506 54.000 -0.066 0.000 0.842 137 D CB 0.348 41.118 40.800 -0.048 0.000 0.934 137 D HN 0.156 nan 8.370 nan 0.000 0.511 138 G N -0.162 108.527 108.800 -0.185 0.000 2.690 138 G HA2 0.359 4.319 3.960 0.000 0.000 0.686 138 G HA3 0.359 4.319 3.960 0.000 0.000 0.686 138 G C 0.311 174.892 174.900 -0.531 0.000 1.277 138 G CA -0.476 44.482 45.100 -0.237 0.000 0.799 138 G HN 0.724 nan 8.290 nan 0.000 0.613 139 G N -0.880 107.606 108.800 -0.524 0.000 2.760 139 G HA2 0.367 4.327 3.960 0.000 0.000 0.246 139 G HA3 0.367 4.327 3.960 0.000 0.000 0.246 139 G C -0.458 173.992 174.900 -0.751 0.000 1.359 139 G CA 0.184 44.937 45.100 -0.580 0.000 0.861 139 G HN 1.812 nan 8.290 nan 0.000 0.541 140 F N 0.273 120.077 119.950 -0.243 0.000 2.563 140 F HA 0.706 5.233 4.527 0.000 0.000 0.316 140 F C 1.090 176.817 175.800 -0.121 0.000 1.076 140 F CA 0.213 58.105 58.000 -0.180 0.000 0.921 140 F CB 2.104 40.998 39.000 -0.176 0.000 1.209 140 F HN 0.838 nan 8.300 nan 0.000 0.462 141 G N -0.033 108.803 108.800 0.059 0.000 2.557 141 G HA2 0.438 4.398 3.960 0.000 0.000 0.302 141 G HA3 0.438 4.398 3.960 0.000 0.000 0.302 141 G C 0.811 175.732 174.900 0.034 0.000 1.311 141 G CA -0.359 44.769 45.100 0.046 0.000 1.030 141 G HN 0.899 nan 8.290 nan 0.000 0.509 142 G N -1.844 106.968 108.800 0.021 0.000 2.813 142 G HA2 0.463 4.423 3.960 0.000 0.000 0.209 142 G HA3 0.463 4.423 3.960 0.000 0.000 0.209 142 G C 0.636 175.569 174.900 0.055 0.000 1.150 142 G CA 0.964 46.085 45.100 0.036 0.000 0.785 142 G HN 1.228 nan 8.290 nan 0.000 0.535 143 G N -1.278 107.533 108.800 0.018 0.000 2.441 143 G HA2 0.481 4.441 3.960 0.000 0.000 0.294 143 G HA3 0.481 4.441 3.960 0.000 0.000 0.294 143 G C -3.419 171.464 174.900 -0.028 0.000 1.393 143 G CA -0.955 44.172 45.100 0.047 0.000 0.796 143 G HN -0.115 nan 8.290 nan 0.000 0.494 144 P HA 0.318 nan 4.420 nan 0.000 0.263 144 P C 0.957 178.256 177.300 -0.001 0.000 1.195 144 P CA 2.056 65.146 63.100 -0.018 0.000 0.762 144 P CB 0.932 32.669 31.700 0.063 0.000 0.799 145 G N 1.898 110.689 108.800 -0.016 0.000 2.176 145 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 145 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 145 G C 0.047 174.942 174.900 -0.008 0.000 0.979 145 G CA -0.335 44.765 45.100 -0.001 0.000 0.641 145 G HN 0.556 nan 8.290 nan 0.000 0.530 146 Q N -0.394 119.396 119.800 -0.017 0.000 2.235 146 Q HA 0.504 4.844 4.340 0.000 0.000 0.250 146 Q C 0.076 176.132 176.000 0.093 0.000 0.909 146 Q CA -0.788 54.990 55.803 -0.043 0.000 0.910 146 Q CB 0.976 29.691 28.738 -0.040 0.000 1.223 146 Q HN 0.492 nan 8.270 nan 0.000 0.432 147 Y N 2.911 123.217 120.300 0.011 0.000 2.811 147 Y HA -0.029 4.521 4.550 0.000 0.000 0.334 147 Y C -1.519 174.391 175.900 0.018 0.000 1.247 147 Y CA -1.737 56.378 58.100 0.024 0.000 1.526 147 Y CB -0.071 38.441 38.460 0.087 0.000 1.284 147 Y HN 0.387 nan 8.280 nan 0.000 0.586 148 P HA -0.077 nan 4.420 nan 0.000 0.267 148 P C -0.875 176.547 177.300 0.203 0.000 1.200 148 P CA 0.716 63.779 63.100 -0.062 0.000 0.772 148 P CB 0.996 32.360 31.700 -0.560 0.000 0.855 149 H N 2.141 121.293 119.070 0.137 0.000 2.974 149 H HA 0.194 4.750 4.556 0.000 0.000 0.366 149 H C 0.700 176.208 175.328 0.300 0.000 1.155 149 H CA -0.613 55.600 56.048 0.274 0.000 1.186 149 H CB 1.558 31.396 29.762 0.127 0.000 1.799 149 H HN 0.213 nan 8.280 nan 0.000 0.541 150 L N 2.666 124.115 121.223 0.377 0.000 2.131 150 L HA -0.140 4.200 4.340 0.000 0.000 0.210 150 L C 2.496 179.595 176.870 0.382 0.000 1.092 150 L CA 1.464 56.501 54.840 0.329 0.000 0.759 150 L CB -0.430 41.711 42.059 0.138 0.000 0.903 150 L HN 0.675 nan 8.230 nan 0.000 0.435 151 A N 0.621 123.829 122.820 0.646 0.000 1.855 151 A HA -0.105 4.215 4.320 0.000 0.000 0.215 151 A C -0.114 177.610 177.584 0.234 0.000 1.191 151 A CA 1.442 53.849 52.037 0.616 0.000 0.613 151 A CB -1.695 17.794 19.000 0.815 0.000 0.829 151 A HN 0.260 nan 8.150 nan 0.000 0.442 152 P HA -0.059 nan 4.420 nan 0.000 0.219 152 P C 1.422 178.600 177.300 -0.203 0.000 1.150 152 P CA 1.644 64.645 63.100 -0.166 0.000 0.814 152 P CB -0.168 31.547 31.700 0.025 0.000 0.787 153 T N -1.283 113.299 114.554 0.048 0.000 2.708 153 T HA -0.218 4.132 4.350 0.000 0.000 0.266 153 T C 1.634 176.266 174.700 -0.113 0.000 1.037 153 T CA 1.340 63.508 62.100 0.112 0.000 1.146 153 T CB -1.164 67.865 68.868 0.269 0.000 0.865 153 T HN 0.120 nan 8.240 nan 0.000 0.435 154 Y N 2.185 122.349 120.300 -0.226 0.000 2.128 154 Y HA -0.105 4.445 4.550 0.000 0.000 0.284 154 Y C 2.481 178.035 175.900 -0.578 0.000 1.154 154 Y CA 1.140 59.042 58.100 -0.330 0.000 1.149 154 Y CB -0.719 37.600 38.460 -0.235 0.000 0.976 154 Y HN 0.169 nan 8.280 nan 0.000 0.505 155 A N 0.831 123.156 122.820 -0.824 0.000 1.877 155 A HA -0.091 4.229 4.320 0.000 0.000 0.216 155 A C 2.459 179.556 177.584 -0.812 0.000 1.186 155 A CA 1.982 53.330 52.037 -1.149 0.000 0.620 155 A CB -1.602 16.473 19.000 -1.541 0.000 0.822 155 A HN 0.666 nan 8.150 nan 0.000 0.443 156 A N -0.486 121.875 122.820 -0.765 0.000 1.883 156 A HA -0.046 4.274 4.320 0.000 0.000 0.217 156 A C 2.243 179.399 177.584 -0.714 0.000 1.186 156 A CA 1.970 53.492 52.037 -0.859 0.000 0.624 156 A CB -1.042 16.976 19.000 -1.637 0.000 0.822 156 A HN 0.432 nan 8.150 nan 0.000 0.444 157 V N 0.687 120.216 119.914 -0.641 0.000 2.343 157 V HA -0.254 3.866 4.120 0.000 0.000 0.247 157 V C 2.329 178.199 176.094 -0.373 0.000 1.051 157 V CA 2.234 64.287 62.300 -0.411 0.000 1.036 157 V CB -1.076 30.562 31.823 -0.309 0.000 0.654 157 V HN 0.543 nan 8.190 nan 0.000 0.451 158 N N 0.255 118.626 118.700 -0.549 0.000 2.166 158 N HA -0.096 4.644 4.740 0.000 0.000 0.186 158 N C 1.819 177.211 175.510 -0.196 0.000 1.019 158 N CA 1.560 54.333 53.050 -0.462 0.000 0.856 158 N CB -0.509 37.437 38.487 -0.901 0.000 0.993 158 N HN 0.488 nan 8.380 nan 0.000 0.426 159 A N 1.024 123.719 122.820 -0.208 0.000 1.835 159 A HA -0.088 4.232 4.320 0.000 0.000 0.215 159 A C 2.271 179.795 177.584 -0.101 0.000 1.199 159 A CA 1.107 53.088 52.037 -0.093 0.000 0.615 159 A CB -1.022 17.889 19.000 -0.149 0.000 0.838 159 A HN 0.257 nan 8.150 nan 0.000 0.444 160 L N -0.672 120.465 121.223 -0.144 0.000 2.137 160 L HA -0.319 4.021 4.340 0.000 0.000 0.213 160 L C 2.661 179.519 176.870 -0.021 0.000 1.085 160 L CA 1.465 56.255 54.840 -0.082 0.000 0.760 160 L CB -0.722 41.308 42.059 -0.049 0.000 0.893 160 L HN 0.540 nan 8.230 nan 0.000 0.434 161 C N -0.607 118.708 119.300 0.026 0.000 2.467 161 C HA -0.025 4.435 4.460 0.000 0.000 0.279 161 C C 2.688 177.709 174.990 0.051 0.000 1.347 161 C CA -0.042 59.055 59.018 0.132 0.000 1.748 161 C CB -0.454 27.338 27.740 0.086 0.000 1.977 161 C HN 0.428 nan 8.230 nan 0.000 0.501 162 I N 0.909 121.487 120.570 0.013 0.000 2.226 162 I HA -0.211 3.959 4.170 0.000 0.000 0.245 162 I C 2.264 178.369 176.117 -0.021 0.000 1.100 162 I CA 1.730 63.045 61.300 0.024 0.000 1.374 162 I CB -0.365 37.664 38.000 0.048 0.000 1.057 162 I HN 0.317 nan 8.210 nan 0.000 0.413 163 I N 0.661 121.193 120.570 -0.064 0.000 2.110 163 I HA -0.138 4.032 4.170 0.000 0.000 0.236 163 I C 1.422 177.435 176.117 -0.174 0.000 1.068 163 I CA 1.231 62.465 61.300 -0.109 0.000 1.333 163 I CB -0.918 37.004 38.000 -0.131 0.000 1.054 163 I HN 0.414 nan 8.210 nan 0.000 0.402 164 G N 2.451 111.074 108.800 -0.294 0.000 2.385 164 G HA2 -0.187 3.773 3.960 0.000 0.000 0.294 164 G HA3 -0.187 3.773 3.960 0.000 0.000 0.294 164 G C 0.079 174.541 174.900 -0.731 0.000 1.070 164 G CA 0.364 45.136 45.100 -0.546 0.000 1.172 164 G HN 0.635 nan 8.290 nan 0.000 0.516 165 T N -3.065 110.924 114.554 -0.942 0.000 2.896 165 T HA 0.695 5.045 4.350 0.000 0.000 0.297 165 T C 0.928 175.253 174.700 -0.625 0.000 1.108 165 T CA -0.110 61.636 62.100 -0.589 0.000 1.004 165 T CB 1.998 70.672 68.868 -0.324 0.000 1.159 165 T HN -0.060 nan 8.240 nan 0.000 0.499 166 E N 0.750 120.760 120.200 -0.316 0.000 2.147 166 E HA -0.223 4.128 4.350 0.000 0.000 0.199 166 E C 1.666 178.186 176.600 -0.132 0.000 1.005 166 E CA 1.858 58.154 56.400 -0.173 0.000 0.810 166 E CB -0.130 29.530 29.700 -0.066 0.000 0.736 166 E HN 0.920 nan 8.360 nan 0.000 0.460 167 E N 0.216 120.331 120.200 -0.142 0.000 2.015 167 E HA -0.161 4.189 4.350 0.000 0.000 0.191 167 E C 2.038 178.589 176.600 -0.082 0.000 0.991 167 E CA 1.095 57.444 56.400 -0.086 0.000 0.802 167 E CB -0.072 29.580 29.700 -0.080 0.000 0.759 167 E HN 0.156 nan 8.360 nan 0.000 0.447 168 A N 0.662 123.380 122.820 -0.171 0.000 1.851 168 A HA -0.212 4.108 4.320 0.000 0.000 0.216 168 A C 2.103 179.691 177.584 0.008 0.000 1.195 168 A CA 1.747 53.705 52.037 -0.132 0.000 0.622 168 A CB -1.386 17.469 19.000 -0.240 0.000 0.831 168 A HN 0.549 nan 8.150 nan 0.000 0.444 169 Y N -0.016 120.260 120.300 -0.040 0.000 2.151 169 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 169 Y C 2.308 178.298 175.900 0.149 0.000 1.166 169 Y CA 0.911 59.042 58.100 0.052 0.000 1.163 169 Y CB -0.271 37.938 38.460 -0.418 0.000 0.974 169 Y HN 0.317 nan 8.280 nan 0.000 0.511 170 N N -0.232 118.587 118.700 0.198 0.000 2.573 170 N HA -0.099 4.641 4.740 0.000 0.000 0.187 170 N C 1.577 177.175 175.510 0.146 0.000 1.107 170 N CA 0.549 53.698 53.050 0.164 0.000 0.918 170 N CB -0.208 38.332 38.487 0.089 0.000 0.966 170 N HN 0.169 nan 8.380 nan 0.000 0.448 171 V N 1.049 121.050 119.914 0.146 0.000 2.453 171 V HA -0.043 4.077 4.120 0.000 0.000 0.247 171 V C 1.085 177.285 176.094 0.176 0.000 1.048 171 V CA 0.587 62.967 62.300 0.134 0.000 1.049 171 V CB -0.230 31.670 31.823 0.128 0.000 0.672 171 V HN 0.193 nan 8.190 nan 0.000 0.457 172 I N 2.583 123.298 120.570 0.242 0.000 2.578 172 I HA 0.016 4.186 4.170 0.000 0.000 0.286 172 I C 0.494 176.695 176.117 0.141 0.000 1.126 172 I CA 0.263 61.702 61.300 0.232 0.000 1.380 172 I CB -0.291 37.840 38.000 0.218 0.000 1.408 172 I HN 0.176 nan 8.210 nan 0.000 0.532 173 N N 7.240 125.966 118.700 0.044 0.000 2.482 173 N HA 0.120 4.860 4.740 0.000 0.000 0.242 173 N C 0.937 176.456 175.510 0.015 0.000 1.100 173 N CA -0.075 52.986 53.050 0.018 0.000 0.946 173 N CB 0.567 39.029 38.487 -0.041 0.000 1.227 173 N HN 0.457 nan 8.380 nan 0.000 0.508 174 R N 1.428 121.952 120.500 0.040 0.000 2.148 174 R HA -0.069 4.271 4.340 0.000 0.000 0.227 174 R C 1.247 177.556 176.300 0.015 0.000 1.103 174 R CA 1.099 57.205 56.100 0.011 0.000 0.983 174 R CB 0.214 30.529 30.300 0.024 0.000 0.874 174 R HN 0.590 nan 8.270 nan 0.000 0.451 175 E N 0.728 120.947 120.200 0.031 0.000 2.216 175 E HA -0.100 4.250 4.350 0.000 0.000 0.192 175 E C 1.371 178.028 176.600 0.096 0.000 0.988 175 E CA 0.746 57.179 56.400 0.055 0.000 0.834 175 E CB 0.007 29.738 29.700 0.052 0.000 0.772 175 E HN 0.110 nan 8.360 nan 0.000 0.479 176 K N 0.516 120.950 120.400 0.057 0.000 2.211 176 K HA 0.079 4.399 4.320 0.000 0.000 0.201 176 K C 2.076 178.723 176.600 0.079 0.000 1.052 176 K CA 0.075 56.394 56.287 0.053 0.000 0.973 176 K CB -0.222 32.270 32.500 -0.013 0.000 0.766 176 K HN 0.102 nan 8.250 nan 0.000 0.466 177 L N 1.408 122.663 121.223 0.055 0.000 2.083 177 L HA -0.071 4.269 4.340 0.000 0.000 0.209 177 L C 1.961 178.900 176.870 0.116 0.000 1.083 177 L CA 1.361 56.252 54.840 0.085 0.000 0.752 177 L CB -0.458 41.619 42.059 0.030 0.000 0.899 177 L HN 0.081 nan 8.230 nan 0.000 0.433 178 L N -1.349 119.937 121.223 0.105 0.000 2.072 178 L HA -0.219 4.121 4.340 0.000 0.000 0.205 178 L C 2.592 179.624 176.870 0.268 0.000 1.079 178 L CA 1.212 56.129 54.840 0.127 0.000 0.752 178 L CB -0.209 41.969 42.059 0.199 0.000 0.906 178 L HN 0.393 nan 8.230 nan 0.000 0.436 179 Q N -1.123 118.855 119.800 0.297 0.000 2.045 179 Q HA -0.313 4.027 4.340 0.000 0.000 0.206 179 Q C 2.056 178.186 176.000 0.217 0.000 0.991 179 Q CA 2.438 58.393 55.803 0.254 0.000 0.851 179 Q CB -0.420 28.419 28.738 0.169 0.000 0.911 179 Q HN 0.437 nan 8.270 nan 0.000 0.418 180 Y N 1.254 121.593 120.300 0.065 0.000 2.097 180 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 180 Y C 1.848 177.779 175.900 0.050 0.000 1.152 180 Y CA 1.509 59.630 58.100 0.035 0.000 1.136 180 Y CB -0.434 38.025 38.460 -0.001 0.000 0.975 180 Y HN 0.044 nan 8.280 nan 0.000 0.498 181 L N -1.272 119.878 121.223 -0.121 0.000 2.042 181 L HA -0.312 4.028 4.340 0.000 0.000 0.210 181 L C 2.314 179.137 176.870 -0.079 0.000 1.076 181 L CA 1.920 56.621 54.840 -0.232 0.000 0.749 181 L CB -0.933 40.975 42.059 -0.252 0.000 0.893 181 L HN 0.298 nan 8.230 nan 0.000 0.432 182 Y N -0.105 120.171 120.300 -0.040 0.000 2.352 182 Y HA -0.238 4.312 4.550 0.000 0.000 0.292 182 Y C 3.032 178.869 175.900 -0.106 0.000 1.136 182 Y CA 1.076 59.140 58.100 -0.060 0.000 1.227 182 Y CB -0.053 38.372 38.460 -0.060 0.000 0.991 182 Y HN 0.311 nan 8.280 nan 0.000 0.545 183 S N -0.028 115.697 115.700 0.042 0.000 2.447 183 S HA -0.139 4.331 4.470 0.000 0.000 0.233 183 S C 1.530 176.076 174.600 -0.091 0.000 1.006 183 S CA 1.106 59.286 58.200 -0.033 0.000 0.957 183 S CB -0.623 62.572 63.200 -0.007 0.000 0.773 183 S HN 0.511 nan 8.310 nan 0.000 0.507 184 L N -0.356 120.791 121.223 -0.127 0.000 2.463 184 L HA 0.331 4.671 4.340 0.000 0.000 0.219 184 L C 0.992 177.804 176.870 -0.096 0.000 1.088 184 L CA -0.193 54.586 54.840 -0.103 0.000 0.849 184 L CB -0.381 41.602 42.059 -0.127 0.000 1.012 184 L HN 0.109 nan 8.230 nan 0.000 0.468 185 K N 1.985 122.295 120.400 -0.150 0.000 2.491 185 K HA -0.025 4.295 4.320 0.000 0.000 0.279 185 K C -0.177 176.188 176.600 -0.392 0.000 1.026 185 K CA 0.624 56.585 56.287 -0.544 0.000 1.070 185 K CB 0.292 32.527 32.500 -0.441 0.000 0.887 185 K HN -0.050 nan 8.250 nan 0.000 0.481 186 Q N 4.924 124.432 119.800 -0.486 0.000 2.235 186 Q HA 0.261 4.601 4.340 0.000 0.000 0.256 186 Q C -1.785 174.051 176.000 -0.273 0.000 0.951 186 Q CA -2.282 53.325 55.803 -0.326 0.000 0.890 186 Q CB 1.035 29.572 28.738 -0.336 0.000 1.279 186 Q HN 0.424 nan 8.270 nan 0.000 0.444 187 P HA -0.171 nan 4.420 nan 0.000 0.218 187 P C 0.418 177.657 177.300 -0.102 0.000 1.148 187 P CA 1.387 64.413 63.100 -0.123 0.000 0.822 187 P CB 0.274 31.923 31.700 -0.085 0.000 0.784 188 D N -2.102 118.236 120.400 -0.103 0.000 2.336 188 D HA 0.069 4.709 4.640 0.000 0.000 0.229 188 D C 1.428 177.708 176.300 -0.034 0.000 1.061 188 D CA 0.714 54.703 54.000 -0.018 0.000 0.875 188 D CB -0.785 40.069 40.800 0.090 0.000 0.904 188 D HN 0.261 nan 8.370 nan 0.000 0.525 189 G N -0.132 108.556 108.800 -0.187 0.000 2.232 189 G HA2 -0.261 3.699 3.960 0.000 0.000 0.226 189 G HA3 -0.261 3.699 3.960 0.000 0.000 0.226 189 G C 0.453 175.105 174.900 -0.413 0.000 0.996 189 G CA 0.271 45.254 45.100 -0.195 0.000 0.626 189 G HN 0.803 nan 8.290 nan 0.000 0.509 190 S N -0.146 115.113 115.700 -0.735 0.000 2.669 190 S HA 0.840 5.310 4.470 0.000 0.000 0.270 190 S C -0.266 173.948 174.600 -0.643 0.000 1.225 190 S CA -0.490 57.155 58.200 -0.926 0.000 0.991 190 S CB 1.571 63.786 63.200 -1.641 0.000 0.987 190 S HN 0.507 nan 8.310 nan 0.000 0.552 191 F N -0.566 119.144 119.950 -0.401 0.000 2.579 191 F HA 0.582 5.109 4.527 0.000 0.000 0.324 191 F C 0.019 175.667 175.800 -0.253 0.000 1.058 191 F CA -1.147 56.694 58.000 -0.265 0.000 0.944 191 F CB 1.311 40.196 39.000 -0.192 0.000 1.245 191 F HN 0.441 nan 8.300 nan 0.000 0.477 192 L N 2.182 123.395 121.223 -0.017 0.000 2.439 192 L HA 0.275 4.615 4.340 0.000 0.000 0.259 192 L C 1.121 177.956 176.870 -0.057 0.000 1.129 192 L CA -0.772 54.020 54.840 -0.081 0.000 0.803 192 L CB 0.615 42.597 42.059 -0.128 0.000 1.161 192 L HN 0.628 nan 8.230 nan 0.000 0.462 193 M N -0.089 119.465 119.600 -0.076 0.000 2.388 193 M HA 0.048 4.528 4.480 0.000 0.000 0.265 193 M C 0.312 176.537 176.300 -0.125 0.000 1.088 193 M CA 1.123 56.350 55.300 -0.122 0.000 1.134 193 M CB -0.797 31.717 32.600 -0.143 0.000 1.384 193 M HN 0.782 nan 8.290 nan 0.000 0.447 194 H N -4.469 114.502 119.070 -0.166 0.000 2.981 194 H HA 0.495 5.051 4.556 0.000 0.000 0.327 194 H C -0.908 174.440 175.328 0.034 0.000 1.342 194 H CA -1.269 54.782 56.048 0.005 0.000 1.123 194 H CB 0.718 30.529 29.762 0.081 0.000 1.851 194 H HN -0.248 nan 8.280 nan 0.000 0.531 195 V N 1.749 121.708 119.914 0.074 0.000 2.493 195 V HA 0.239 4.359 4.120 0.000 0.000 0.292 195 V C 1.523 177.535 176.094 -0.137 0.000 1.016 195 V CA 1.696 63.976 62.300 -0.033 0.000 1.097 195 V CB 0.138 31.973 31.823 0.021 0.000 0.947 195 V HN 1.315 nan 8.190 nan 0.000 0.479 196 G N 3.616 112.314 108.800 -0.169 0.000 2.148 196 G HA2 -0.159 3.801 3.960 0.000 0.000 0.254 196 G HA3 -0.159 3.801 3.960 0.000 0.000 0.254 196 G C 0.479 175.195 174.900 -0.307 0.000 0.981 196 G CA 0.106 45.112 45.100 -0.156 0.000 0.670 196 G HN 1.332 nan 8.290 nan 0.000 0.528 197 G N -0.598 107.834 108.800 -0.614 0.000 2.552 197 G HA2 0.677 4.637 3.960 0.000 0.000 0.318 197 G HA3 0.677 4.637 3.960 0.000 0.000 0.318 197 G C 0.304 175.063 174.900 -0.236 0.000 1.240 197 G CA 0.208 44.873 45.100 -0.724 0.000 1.002 197 G HN 0.652 nan 8.290 nan 0.000 0.493 198 E N -1.076 119.087 120.200 -0.060 0.000 2.391 198 E HA 0.300 4.650 4.350 0.000 0.000 0.255 198 E C -0.931 175.658 176.600 -0.018 0.000 1.187 198 E CA -0.301 56.097 56.400 -0.003 0.000 0.941 198 E CB 1.194 30.936 29.700 0.070 0.000 1.010 198 E HN 0.098 nan 8.360 nan 0.000 0.458 199 V N 1.499 121.406 119.914 -0.012 0.000 2.588 199 V HA 0.413 4.533 4.120 0.000 0.000 0.304 199 V C -0.796 175.311 176.094 0.021 0.000 1.042 199 V CA -0.297 61.978 62.300 -0.041 0.000 0.877 199 V CB 1.345 33.106 31.823 -0.104 0.000 0.996 199 V HN 0.954 nan 8.190 nan 0.000 0.425 200 D N 2.020 122.438 120.400 0.031 0.000 2.710 200 D HA 0.256 4.896 4.640 0.000 0.000 0.276 200 D C 0.390 176.780 176.300 0.150 0.000 1.267 200 D CA -0.593 53.467 54.000 0.100 0.000 0.772 200 D CB 1.439 42.216 40.800 -0.039 0.000 1.299 200 D HN 0.136 nan 8.370 nan 0.000 0.421 201 V N -0.034 120.003 119.914 0.206 0.000 2.546 201 V HA -0.267 3.853 4.120 0.000 0.000 0.254 201 V C 2.266 178.505 176.094 0.243 0.000 1.076 201 V CA 1.921 64.393 62.300 0.287 0.000 1.087 201 V CB -1.205 30.753 31.823 0.226 0.000 0.674 201 V HN 0.536 nan 8.190 nan 0.000 0.470 202 R N 1.523 122.182 120.500 0.265 0.000 2.117 202 R HA -0.177 4.163 4.340 0.000 0.000 0.243 202 R C 2.687 179.093 176.300 0.177 0.000 1.143 202 R CA 1.823 58.070 56.100 0.245 0.000 0.968 202 R CB -0.699 29.749 30.300 0.247 0.000 0.863 202 R HN 0.763 nan 8.270 nan 0.000 0.444 203 S N 0.673 116.445 115.700 0.119 0.000 2.382 203 S HA -0.099 4.371 4.470 0.000 0.000 0.228 203 S C 2.230 176.805 174.600 -0.043 0.000 1.027 203 S CA 0.947 59.167 58.200 0.032 0.000 0.991 203 S CB -0.162 63.059 63.200 0.035 0.000 0.823 203 S HN 0.381 nan 8.310 nan 0.000 0.469 204 A N 0.858 123.722 122.820 0.073 0.000 1.873 204 A HA 0.008 4.328 4.320 0.000 0.000 0.215 204 A C 2.107 179.698 177.584 0.011 0.000 1.186 204 A CA 1.482 53.574 52.037 0.091 0.000 0.616 204 A CB -1.241 17.885 19.000 0.210 0.000 0.823 204 A HN 0.693 nan 8.150 nan 0.000 0.442 205 Y N 0.071 120.338 120.300 -0.056 0.000 2.200 205 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 205 Y C 2.500 178.360 175.900 -0.067 0.000 1.137 205 Y CA 1.279 59.325 58.100 -0.090 0.000 1.163 205 Y CB -0.844 37.575 38.460 -0.067 0.000 0.988 205 Y HN 0.363 nan 8.280 nan 0.000 0.518 206 C N 0.608 119.800 119.300 -0.181 0.000 2.436 206 C HA -0.143 4.317 4.460 0.000 0.000 0.277 206 C C 3.092 177.990 174.990 -0.154 0.000 1.241 206 C CA 1.413 60.314 59.018 -0.195 0.000 1.721 206 C CB -1.735 25.992 27.740 -0.021 0.000 2.043 206 C HN 0.748 nan 8.230 nan 0.000 0.472 207 A N 0.550 123.237 122.820 -0.221 0.000 1.858 207 A HA 0.031 4.351 4.320 0.000 0.000 0.216 207 A C 2.390 179.970 177.584 -0.005 0.000 1.190 207 A CA 2.291 54.185 52.037 -0.239 0.000 0.617 207 A CB -1.129 17.433 19.000 -0.730 0.000 0.827 207 A HN 0.597 nan 8.150 nan 0.000 0.443 208 A N -0.688 122.062 122.820 -0.116 0.000 1.908 208 A HA -0.165 4.155 4.320 0.000 0.000 0.218 208 A C 2.523 180.028 177.584 -0.132 0.000 1.181 208 A CA 2.471 54.333 52.037 -0.293 0.000 0.627 208 A CB -1.069 17.613 19.000 -0.530 0.000 0.818 208 A HN 0.656 nan 8.150 nan 0.000 0.445 209 S N -0.477 115.110 115.700 -0.189 0.000 2.356 209 S HA -0.155 4.315 4.470 0.000 0.000 0.223 209 S C 2.053 176.691 174.600 0.062 0.000 1.032 209 S CA 2.298 60.480 58.200 -0.030 0.000 1.005 209 S CB -0.839 62.242 63.200 -0.200 0.000 0.867 209 S HN 0.996 nan 8.310 nan 0.000 0.449 210 V N 0.298 120.200 119.914 -0.020 0.000 2.453 210 V HA 0.209 4.329 4.120 0.000 0.000 0.247 210 V C 2.607 178.655 176.094 -0.077 0.000 1.048 210 V CA 1.473 63.733 62.300 -0.068 0.000 1.049 210 V CB -1.666 30.130 31.823 -0.046 0.000 0.672 210 V HN 0.511 nan 8.190 nan 0.000 0.457 211 A N 1.819 124.635 122.820 -0.006 0.000 1.898 211 A HA -0.123 4.197 4.320 0.000 0.000 0.216 211 A C 2.581 180.172 177.584 0.012 0.000 1.181 211 A CA 2.508 54.552 52.037 0.012 0.000 0.620 211 A CB -0.997 18.080 19.000 0.128 0.000 0.819 211 A HN 0.876 nan 8.150 nan 0.000 0.442 212 S N 0.269 116.002 115.700 0.054 0.000 2.345 212 S HA -0.101 4.369 4.470 0.000 0.000 0.220 212 S C 1.934 176.517 174.600 -0.027 0.000 1.031 212 S CA 1.392 59.623 58.200 0.052 0.000 0.996 212 S CB -0.900 62.367 63.200 0.111 0.000 0.882 212 S HN 0.414 nan 8.310 nan 0.000 0.445 213 L N 1.972 123.139 121.223 -0.093 0.000 2.012 213 L HA -0.109 4.231 4.340 0.000 0.000 0.210 213 L C 3.081 179.766 176.870 -0.309 0.000 1.073 213 L CA 1.815 56.521 54.840 -0.224 0.000 0.748 213 L CB -1.259 40.610 42.059 -0.317 0.000 0.891 213 L HN 0.639 nan 8.230 nan 0.000 0.431 214 T N -3.636 110.633 114.554 -0.475 0.000 3.148 214 T HA -0.008 4.342 4.350 0.000 0.000 0.253 214 T C 0.837 175.342 174.700 -0.326 0.000 1.134 214 T CA 0.309 61.896 62.100 -0.855 0.000 1.051 214 T CB -0.499 67.867 68.868 -0.836 0.000 0.959 214 T HN 0.411 nan 8.240 nan 0.000 0.525 215 N N 1.137 119.755 118.700 -0.137 0.000 2.671 215 N HA -0.178 4.562 4.740 0.000 0.000 0.261 215 N C 0.179 175.658 175.510 -0.052 0.000 1.053 215 N CA 0.937 53.963 53.050 -0.040 0.000 0.732 215 N CB -1.864 36.635 38.487 0.020 0.000 0.887 215 N HN 0.887 nan 8.380 nan 0.000 0.546 216 I N -2.326 118.207 120.570 -0.061 0.000 4.225 216 I HA 0.360 4.530 4.170 0.000 0.000 0.327 216 I C 0.146 176.220 176.117 -0.071 0.000 1.422 216 I CA -0.640 60.613 61.300 -0.078 0.000 1.150 216 I CB 0.153 38.097 38.000 -0.094 0.000 1.192 216 I HN 0.059 nan 8.210 nan 0.000 0.440 217 I N 4.203 124.767 120.570 -0.011 0.000 2.483 217 I HA 0.061 4.231 4.170 0.000 0.000 0.291 217 I C 1.183 177.310 176.117 0.016 0.000 1.112 217 I CA 0.198 61.516 61.300 0.031 0.000 1.350 217 I CB 0.350 38.453 38.000 0.171 0.000 1.419 217 I HN 0.358 nan 8.210 nan 0.000 0.523 218 T N 4.451 119.000 114.554 -0.010 0.000 2.771 218 T HA 0.293 4.643 4.350 0.000 0.000 0.290 218 T C -1.112 173.635 174.700 0.077 0.000 1.005 218 T CA -1.274 60.854 62.100 0.047 0.000 0.944 218 T CB 0.979 69.937 68.868 0.149 0.000 1.147 218 T HN 0.416 nan 8.240 nan 0.000 0.534 219 P HA 0.014 nan 4.420 nan 0.000 0.220 219 P C 0.671 178.034 177.300 0.105 0.000 1.152 219 P CA 1.081 64.237 63.100 0.093 0.000 0.812 219 P CB 0.029 31.776 31.700 0.078 0.000 0.792 220 D N -0.881 119.594 120.400 0.125 0.000 2.395 220 D HA -0.019 4.621 4.640 0.000 0.000 0.213 220 D C 1.753 178.119 176.300 0.110 0.000 1.110 220 D CA -0.306 53.766 54.000 0.121 0.000 0.835 220 D CB -0.633 40.237 40.800 0.117 0.000 0.965 220 D HN -0.014 nan 8.370 nan 0.000 0.505 221 L N 0.314 121.543 121.223 0.010 0.000 1.971 221 L HA -0.034 4.306 4.340 0.000 0.000 0.215 221 L C 1.109 177.772 176.870 -0.345 0.000 1.072 221 L CA 1.793 56.429 54.840 -0.341 0.000 0.758 221 L CB -0.850 40.805 42.059 -0.674 0.000 0.889 221 L HN -0.032 nan 8.230 nan 0.000 0.433 222 F N -0.295 119.707 119.950 0.086 0.000 2.798 222 F HA 0.252 4.779 4.527 0.000 0.000 0.291 222 F C 0.696 176.530 175.800 0.056 0.000 1.174 222 F CA -0.626 57.443 58.000 0.115 0.000 1.392 222 F CB -0.401 38.673 39.000 0.124 0.000 0.966 222 F HN 0.071 nan 8.300 nan 0.000 0.509 223 E N 0.782 121.058 120.200 0.126 0.000 2.498 223 E HA 0.267 4.617 4.350 0.000 0.000 0.252 223 E C 1.221 177.857 176.600 0.061 0.000 1.025 223 E CA 1.077 57.528 56.400 0.084 0.000 0.938 223 E CB 0.102 29.827 29.700 0.043 0.000 0.947 223 E HN 0.535 nan 8.360 nan 0.000 0.478 224 G N 3.260 112.110 108.800 0.084 0.000 2.179 224 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 224 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 224 G C 1.152 176.127 174.900 0.125 0.000 0.977 224 G CA 0.656 45.805 45.100 0.081 0.000 0.641 224 G HN 0.602 nan 8.290 nan 0.000 0.533 225 T N 0.616 115.266 114.554 0.160 0.000 2.857 225 T HA 0.219 4.569 4.350 0.000 0.000 0.266 225 T C 2.745 177.575 174.700 0.217 0.000 1.048 225 T CA 2.062 64.297 62.100 0.224 0.000 1.139 225 T CB -0.286 68.800 68.868 0.364 0.000 0.874 225 T HN 1.125 nan 8.240 nan 0.000 0.455 226 A N 1.374 124.282 122.820 0.147 0.000 2.015 226 A HA -0.071 4.249 4.320 0.000 0.000 0.219 226 A C 2.164 179.807 177.584 0.097 0.000 1.163 226 A CA 1.383 53.479 52.037 0.098 0.000 0.646 226 A CB -0.387 18.648 19.000 0.058 0.000 0.806 226 A HN 0.392 nan 8.150 nan 0.000 0.448 227 E N -1.554 118.713 120.200 0.113 0.000 2.107 227 E HA -0.128 4.222 4.350 0.000 0.000 0.191 227 E C 1.519 178.178 176.600 0.097 0.000 0.982 227 E CA 0.984 57.434 56.400 0.084 0.000 0.809 227 E CB -0.286 29.460 29.700 0.077 0.000 0.756 227 E HN 0.837 nan 8.360 nan 0.000 0.459 228 W N 0.809 122.105 121.300 -0.005 0.000 2.407 228 W HA -0.045 4.615 4.660 0.000 0.000 0.305 228 W C 1.655 178.160 176.519 -0.022 0.000 1.196 228 W CA 1.286 58.623 57.345 -0.014 0.000 1.311 228 W CB -0.141 29.315 29.460 -0.007 0.000 1.135 228 W HN -0.046 nan 8.180 nan 0.000 0.514 229 I N 0.862 121.593 120.570 0.267 0.000 2.335 229 I HA -0.331 3.839 4.170 0.000 0.000 0.251 229 I C 2.437 178.495 176.117 -0.098 0.000 1.129 229 I CA 1.459 62.818 61.300 0.098 0.000 1.402 229 I CB -0.988 37.100 38.000 0.147 0.000 1.069 229 I HN 0.108 nan 8.210 nan 0.000 0.424 230 A N 0.468 123.242 122.820 -0.077 0.000 2.066 230 A HA -0.083 4.237 4.320 0.000 0.000 0.218 230 A C 2.311 179.792 177.584 -0.172 0.000 1.157 230 A CA 0.819 52.793 52.037 -0.104 0.000 0.670 230 A CB -0.370 18.597 19.000 -0.055 0.000 0.804 230 A HN 0.315 nan 8.150 nan 0.000 0.453 231 R N -1.061 119.284 120.500 -0.258 0.000 2.236 231 R HA -0.039 4.301 4.340 0.000 0.000 0.208 231 R C 1.621 177.689 176.300 -0.387 0.000 1.036 231 R CA 1.080 56.991 56.100 -0.316 0.000 1.001 231 R CB -0.486 29.576 30.300 -0.398 0.000 0.896 231 R HN 0.589 nan 8.270 nan 0.000 0.464 232 C N 0.671 119.696 119.300 -0.459 0.000 2.448 232 C HA -0.027 4.433 4.460 0.000 0.000 0.280 232 C C 1.458 176.264 174.990 -0.306 0.000 1.398 232 C CA -0.184 58.578 59.018 -0.427 0.000 1.774 232 C CB -0.830 26.644 27.740 -0.442 0.000 1.888 232 C HN 0.442 nan 8.230 nan 0.000 0.519 233 Q N 2.749 122.393 119.800 -0.260 0.000 2.281 233 Q HA 0.121 4.461 4.340 0.000 0.000 0.267 233 Q C 0.199 176.063 176.000 -0.227 0.000 1.053 233 Q CA 0.180 55.832 55.803 -0.252 0.000 0.905 233 Q CB 0.456 29.078 28.738 -0.194 0.000 1.195 233 Q HN 0.719 nan 8.270 nan 0.000 0.398 234 N N 3.705 122.233 118.700 -0.287 0.000 2.725 234 N HA 0.114 4.854 4.740 0.000 0.000 0.312 234 N C 0.823 176.210 175.510 -0.205 0.000 1.295 234 N CA -0.618 52.305 53.050 -0.211 0.000 0.914 234 N CB -0.343 37.994 38.487 -0.251 0.000 1.177 234 N HN 0.825 nan 8.380 nan 0.000 0.601 235 W N -0.548 120.691 121.300 -0.102 0.000 2.389 235 W HA -0.079 4.581 4.660 0.000 0.000 0.267 235 W C 0.215 176.705 176.519 -0.050 0.000 1.219 235 W CA 0.832 58.139 57.345 -0.064 0.000 1.189 235 W CB -1.007 28.429 29.460 -0.040 0.000 1.129 235 W HN 0.592 nan 8.180 nan 0.000 0.581 236 E N 0.105 119.854 120.200 -0.752 0.000 2.435 236 E HA 0.185 4.535 4.350 0.000 0.000 0.195 236 E C 2.066 178.471 176.600 -0.326 0.000 1.029 236 E CA 0.641 56.670 56.400 -0.619 0.000 0.865 236 E CB -0.257 28.905 29.700 -0.896 0.000 0.833 236 E HN 0.378 nan 8.360 nan 0.000 0.510 237 G N 0.993 109.584 108.800 -0.348 0.000 2.258 237 G HA2 -0.243 3.717 3.960 0.000 0.000 0.233 237 G HA3 -0.243 3.717 3.960 0.000 0.000 0.233 237 G C 0.568 175.206 174.900 -0.436 0.000 1.006 237 G CA -0.197 44.776 45.100 -0.211 0.000 0.620 237 G HN 0.521 nan 8.290 nan 0.000 0.511 238 G N -0.516 107.650 108.800 -1.056 0.000 2.537 238 G HA2 0.666 4.626 3.960 0.000 0.000 0.297 238 G HA3 0.666 4.626 3.960 0.000 0.000 0.297 238 G C -0.160 174.222 174.900 -0.864 0.000 1.310 238 G CA -0.666 43.526 45.100 -1.513 0.000 1.027 238 G HN 0.622 nan 8.290 nan 0.000 0.505 239 I N 0.188 120.339 120.570 -0.698 0.000 2.493 239 I HA 0.495 4.665 4.170 0.000 0.000 0.298 239 I C 0.824 176.783 176.117 -0.263 0.000 0.998 239 I CA -0.711 60.364 61.300 -0.376 0.000 1.137 239 I CB 1.981 39.848 38.000 -0.222 0.000 1.310 239 I HN 0.590 nan 8.210 nan 0.000 0.445 240 G N 2.357 111.014 108.800 -0.238 0.000 2.601 240 G HA2 0.451 4.411 3.960 0.000 0.000 0.317 240 G HA3 0.451 4.411 3.960 0.000 0.000 0.317 240 G C 0.819 175.506 174.900 -0.356 0.000 1.246 240 G CA -0.187 44.803 45.100 -0.184 0.000 1.012 240 G HN 0.757 nan 8.290 nan 0.000 0.494 241 G N -1.436 106.977 108.800 -0.646 0.000 2.418 241 G HA2 0.247 4.207 3.960 0.000 0.000 0.217 241 G HA3 0.247 4.207 3.960 0.000 0.000 0.217 241 G C 0.632 175.250 174.900 -0.471 0.000 1.158 241 G CA 1.903 46.274 45.100 -1.215 0.000 0.771 241 G HN 1.473 nan 8.290 nan 0.000 0.545 242 V N -4.523 115.205 119.914 -0.310 0.000 3.114 242 V HA 0.657 4.777 4.120 0.000 0.000 0.308 242 V C -3.023 172.863 176.094 -0.346 0.000 1.168 242 V CA -3.096 59.073 62.300 -0.218 0.000 1.015 242 V CB 1.831 33.658 31.823 0.007 0.000 1.050 242 V HN -0.129 nan 8.190 nan 0.000 0.433 243 P HA 0.350 nan 4.420 nan 0.000 0.262 243 P C 0.967 178.151 177.300 -0.193 0.000 1.182 243 P CA 2.086 64.962 63.100 -0.373 0.000 0.761 243 P CB 0.626 32.084 31.700 -0.405 0.000 0.795 244 G N 1.953 110.667 108.800 -0.143 0.000 2.259 244 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 244 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 244 G C 0.225 175.107 174.900 -0.030 0.000 1.001 244 G CA -0.460 44.604 45.100 -0.060 0.000 0.627 244 G HN 0.401 nan 8.290 nan 0.000 0.501 245 M N 1.212 120.764 119.600 -0.080 0.000 2.291 245 M HA 0.361 4.841 4.480 0.000 0.000 0.324 245 M C 0.711 176.978 176.300 -0.056 0.000 1.148 245 M CA -0.479 54.789 55.300 -0.054 0.000 1.104 245 M CB 0.918 33.464 32.600 -0.090 0.000 1.483 245 M HN 0.358 nan 8.290 nan 0.000 0.467 246 E N 1.169 121.370 120.200 0.001 0.000 2.452 246 E HA 0.229 4.579 4.350 0.000 0.000 0.261 246 E C -0.625 175.939 176.600 -0.060 0.000 0.987 246 E CA -0.381 56.012 56.400 -0.012 0.000 0.926 246 E CB 0.775 30.522 29.700 0.078 0.000 0.934 246 E HN 0.691 nan 8.360 nan 0.000 0.452 247 A N 5.139 127.823 122.820 -0.226 0.000 2.520 247 A HA 0.029 4.349 4.320 0.000 0.000 0.245 247 A C -0.368 177.248 177.584 0.053 0.000 1.072 247 A CA 0.239 52.055 52.037 -0.368 0.000 0.761 247 A CB 0.231 18.630 19.000 -1.002 0.000 1.004 247 A HN 0.717 nan 8.150 nan 0.000 0.499 248 H N 1.620 120.703 119.070 0.021 0.000 2.806 248 H HA 0.400 4.956 4.556 0.000 0.000 0.367 248 H C 1.116 176.613 175.328 0.281 0.000 1.136 248 H CA 0.138 56.309 56.048 0.204 0.000 1.178 248 H CB 1.823 31.721 29.762 0.227 0.000 1.718 248 H HN 0.639 nan 8.280 nan 0.000 0.540 249 G N 2.070 110.863 108.800 -0.013 0.000 2.422 249 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 249 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 249 G C 1.441 176.499 174.900 0.263 0.000 1.146 249 G CA 0.735 45.949 45.100 0.190 0.000 0.769 249 G HN 0.654 nan 8.290 nan 0.000 0.547 250 G N -0.520 108.415 108.800 0.225 0.000 2.421 250 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 250 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 250 G C 1.525 176.296 174.900 -0.215 0.000 1.143 250 G CA 0.461 45.372 45.100 -0.314 0.000 0.784 250 G HN 0.523 nan 8.290 nan 0.000 0.541 251 Y N 0.688 121.063 120.300 0.124 0.000 2.365 251 Y HA -0.019 4.531 4.550 0.000 0.000 0.293 251 Y C 3.203 179.100 175.900 -0.005 0.000 1.119 251 Y CA 1.027 59.130 58.100 0.005 0.000 1.203 251 Y CB 0.094 38.541 38.460 -0.022 0.000 1.026 251 Y HN 0.098 nan 8.280 nan 0.000 0.549 252 T N 0.469 115.136 114.554 0.190 0.000 2.821 252 T HA -0.197 4.153 4.350 0.000 0.000 0.267 252 T C 1.514 176.254 174.700 0.065 0.000 1.046 252 T CA 1.267 63.414 62.100 0.078 0.000 1.139 252 T CB -0.526 68.421 68.868 0.132 0.000 0.871 252 T HN 0.349 nan 8.240 nan 0.000 0.454 253 F N 1.252 121.202 119.950 0.000 0.000 2.146 253 F HA -0.093 4.434 4.527 0.000 0.000 0.298 253 F C 2.339 178.022 175.800 -0.194 0.000 1.096 253 F CA 0.521 58.483 58.000 -0.063 0.000 1.275 253 F CB -0.681 38.359 39.000 0.066 0.000 1.008 253 F HN 0.129 nan 8.300 nan 0.000 0.480 254 C N 0.879 120.044 119.300 -0.224 0.000 2.429 254 C HA -0.076 4.384 4.460 0.000 0.000 0.277 254 C C 3.091 177.963 174.990 -0.196 0.000 1.262 254 C CA 1.283 60.095 59.018 -0.344 0.000 1.733 254 C CB -1.888 25.850 27.740 -0.004 0.000 2.010 254 C HN 0.729 nan 8.230 nan 0.000 0.483 255 G N 0.155 108.900 108.800 -0.092 0.000 2.434 255 G HA2 -0.164 3.796 3.960 0.000 0.000 0.214 255 G HA3 -0.164 3.796 3.960 0.000 0.000 0.214 255 G C 1.479 176.307 174.900 -0.120 0.000 1.202 255 G CA 0.950 46.015 45.100 -0.057 0.000 0.788 255 G HN 0.408 nan 8.290 nan 0.000 0.539 256 L N 1.617 122.739 121.223 -0.168 0.000 1.970 256 L HA 0.029 4.369 4.340 0.000 0.000 0.212 256 L C 3.140 179.870 176.870 -0.233 0.000 1.071 256 L CA 2.498 57.236 54.840 -0.169 0.000 0.751 256 L CB -0.999 40.975 42.059 -0.142 0.000 0.889 256 L HN 0.265 nan 8.230 nan 0.000 0.432 257 A N -0.725 121.827 122.820 -0.448 0.000 1.948 257 A HA -0.174 4.146 4.320 0.000 0.000 0.220 257 A C 2.413 179.890 177.584 -0.177 0.000 1.177 257 A CA 2.100 53.880 52.037 -0.427 0.000 0.636 257 A CB -1.191 17.277 19.000 -0.886 0.000 0.815 257 A HN 0.636 nan 8.150 nan 0.000 0.449 258 A N -0.503 122.255 122.820 -0.104 0.000 1.930 258 A HA 0.039 4.359 4.320 0.000 0.000 0.217 258 A C 2.134 179.651 177.584 -0.112 0.000 1.175 258 A CA 1.360 53.365 52.037 -0.054 0.000 0.627 258 A CB -0.481 18.520 19.000 0.003 0.000 0.815 258 A HN 0.472 nan 8.150 nan 0.000 0.443 259 L N -0.611 120.558 121.223 -0.090 0.000 2.156 259 L HA -0.113 4.227 4.340 0.000 0.000 0.208 259 L C 2.461 179.292 176.870 -0.066 0.000 1.095 259 L CA 0.671 55.470 54.840 -0.069 0.000 0.770 259 L CB -0.424 41.606 42.059 -0.048 0.000 0.914 259 L HN 0.233 nan 8.230 nan 0.000 0.439 260 V N 0.329 120.198 119.914 -0.076 0.000 2.343 260 V HA -0.293 3.827 4.120 0.000 0.000 0.247 260 V C 2.334 178.401 176.094 -0.045 0.000 1.051 260 V CA 1.753 64.025 62.300 -0.046 0.000 1.036 260 V CB -0.272 31.522 31.823 -0.048 0.000 0.654 260 V HN 0.306 nan 8.190 nan 0.000 0.451 261 I N -0.282 120.232 120.570 -0.092 0.000 2.127 261 I HA -0.268 3.902 4.170 0.000 0.000 0.241 261 I C 2.163 178.232 176.117 -0.081 0.000 1.075 261 I CA 1.739 62.984 61.300 -0.092 0.000 1.334 261 I CB -0.383 37.518 38.000 -0.166 0.000 1.040 261 I HN 0.244 nan 8.210 nan 0.000 0.405 262 L N 0.611 121.757 121.223 -0.128 0.000 2.633 262 L HA -0.083 4.257 4.340 0.000 0.000 0.235 262 L C 0.453 177.305 176.870 -0.029 0.000 1.163 262 L CA 0.512 55.291 54.840 -0.102 0.000 0.859 262 L CB -0.551 41.427 42.059 -0.135 0.000 0.973 262 L HN 0.306 nan 8.230 nan 0.000 0.451 263 K N 0.222 120.611 120.400 -0.019 0.000 3.125 263 K HA -0.201 4.119 4.320 0.000 0.000 0.268 263 K C 0.114 176.717 176.600 0.005 0.000 1.078 263 K CA 0.572 56.863 56.287 0.006 0.000 0.775 263 K CB -1.433 31.079 32.500 0.021 0.000 1.253 263 K HN 0.347 nan 8.250 nan 0.000 0.486 264 K N -0.193 120.204 120.400 -0.005 0.000 2.734 264 K HA 0.054 4.374 4.320 0.000 0.000 0.200 264 K C 0.246 176.842 176.600 -0.006 0.000 1.120 264 K CA -0.255 56.031 56.287 -0.001 0.000 1.067 264 K CB 0.671 33.173 32.500 0.003 0.000 0.771 264 K HN 0.117 nan 8.250 nan 0.000 0.481 265 E N 1.090 121.285 120.200 -0.008 0.000 2.147 265 E HA -0.215 4.135 4.350 0.000 0.000 0.199 265 E C 1.335 177.931 176.600 -0.006 0.000 1.005 265 E CA 1.333 57.727 56.400 -0.011 0.000 0.810 265 E CB -0.096 29.604 29.700 0.000 0.000 0.736 265 E HN 0.161 nan 8.360 nan 0.000 0.460 266 R N 0.240 120.741 120.500 0.001 0.000 2.355 266 R HA 0.025 4.365 4.340 0.000 0.000 0.219 266 R C 1.528 177.827 176.300 -0.002 0.000 1.107 266 R CA 0.745 56.847 56.100 0.002 0.000 1.021 266 R CB -0.083 30.221 30.300 0.006 0.000 0.852 266 R HN 0.014 nan 8.270 nan 0.000 0.475 267 S N -0.009 115.688 115.700 -0.005 0.000 2.607 267 S HA 0.100 4.570 4.470 0.000 0.000 0.224 267 S C 0.435 175.023 174.600 -0.020 0.000 0.969 267 S CA 0.443 58.639 58.200 -0.008 0.000 0.927 267 S CB 0.071 63.269 63.200 -0.003 0.000 0.772 267 S HN 0.157 nan 8.310 nan 0.000 0.533 268 L N 1.014 122.223 121.223 -0.022 0.000 2.286 268 L HA 0.492 4.832 4.340 0.000 0.000 0.265 268 L C 0.135 176.993 176.870 -0.021 0.000 1.012 268 L CA -1.023 53.797 54.840 -0.033 0.000 0.818 268 L CB 0.643 42.677 42.059 -0.042 0.000 1.337 268 L HN -0.081 nan 8.230 nan 0.000 0.438 269 N N 1.241 119.926 118.700 -0.025 0.000 2.521 269 N HA 0.213 4.953 4.740 0.000 0.000 0.236 269 N C 0.443 175.954 175.510 0.001 0.000 1.067 269 N CA -0.052 52.993 53.050 -0.008 0.000 0.939 269 N CB 0.701 39.182 38.487 -0.009 0.000 1.201 269 N HN 0.577 nan 8.380 nan 0.000 0.511 270 L N 2.099 123.330 121.223 0.012 0.000 2.275 270 L HA -0.075 4.265 4.340 0.000 0.000 0.215 270 L C 2.203 179.099 176.870 0.045 0.000 1.119 270 L CA 0.636 55.492 54.840 0.028 0.000 0.790 270 L CB -0.173 41.904 42.059 0.029 0.000 0.919 270 L HN 0.381 nan 8.230 nan 0.000 0.443 271 K N 0.506 120.930 120.400 0.040 0.000 1.967 271 K HA -0.119 4.201 4.320 0.000 0.000 0.212 271 K C 2.418 179.057 176.600 0.065 0.000 1.044 271 K CA 1.859 58.177 56.287 0.051 0.000 0.942 271 K CB -0.645 31.881 32.500 0.042 0.000 0.726 271 K HN 0.369 nan 8.250 nan 0.000 0.440 272 S N 1.833 117.566 115.700 0.055 0.000 2.400 272 S HA -0.159 4.311 4.470 0.000 0.000 0.232 272 S C 2.029 176.690 174.600 0.101 0.000 1.025 272 S CA 1.190 59.431 58.200 0.069 0.000 0.993 272 S CB -0.488 62.736 63.200 0.039 0.000 0.808 272 S HN 0.229 nan 8.310 nan 0.000 0.478 273 L N 1.010 122.279 121.223 0.076 0.000 2.046 273 L HA 0.145 4.485 4.340 0.000 0.000 0.208 273 L C 2.191 179.183 176.870 0.203 0.000 1.077 273 L CA 1.490 56.400 54.840 0.117 0.000 0.747 273 L CB -1.161 40.930 42.059 0.053 0.000 0.896 273 L HN 0.391 nan 8.230 nan 0.000 0.432 274 L N -0.017 121.293 121.223 0.144 0.000 2.046 274 L HA -0.203 4.137 4.340 0.000 0.000 0.208 274 L C 2.663 179.622 176.870 0.149 0.000 1.077 274 L CA 2.234 57.161 54.840 0.145 0.000 0.747 274 L CB -1.081 41.048 42.059 0.117 0.000 0.896 274 L HN 0.654 nan 8.230 nan 0.000 0.432 275 Q N -1.307 118.578 119.800 0.141 0.000 2.124 275 Q HA -0.283 4.057 4.340 0.000 0.000 0.202 275 Q C 2.189 178.270 176.000 0.136 0.000 0.977 275 Q CA 2.132 58.009 55.803 0.123 0.000 0.850 275 Q CB -0.873 27.930 28.738 0.109 0.000 0.901 275 Q HN 0.673 nan 8.270 nan 0.000 0.429 276 W N 0.983 122.286 121.300 0.004 0.000 2.380 276 W HA -0.160 4.500 4.660 0.000 0.000 0.317 276 W C 2.235 178.759 176.519 0.007 0.000 1.196 276 W CA 1.997 59.330 57.345 -0.021 0.000 1.307 276 W CB -0.677 28.744 29.460 -0.065 0.000 1.157 276 W HN -0.018 nan 8.180 nan 0.000 0.483 277 V N 1.394 121.342 119.914 0.056 0.000 2.287 277 V HA -0.328 3.792 4.120 0.000 0.000 0.248 277 V C 2.498 178.552 176.094 -0.066 0.000 1.053 277 V CA 3.435 65.640 62.300 -0.159 0.000 1.027 277 V CB -1.245 30.616 31.823 0.064 0.000 0.646 277 V HN 0.491 nan 8.190 nan 0.000 0.447 278 T N -3.126 111.459 114.554 0.051 0.000 2.929 278 T HA -0.129 4.221 4.350 0.000 0.000 0.271 278 T C 1.794 176.492 174.700 -0.003 0.000 1.085 278 T CA 1.667 63.831 62.100 0.108 0.000 1.125 278 T CB -0.480 68.463 68.868 0.126 0.000 0.874 278 T HN 0.465 nan 8.240 nan 0.000 0.494 279 S N 0.945 116.584 115.700 -0.101 0.000 2.522 279 S HA 0.116 4.586 4.470 0.000 0.000 0.227 279 S C 1.942 176.405 174.600 -0.228 0.000 0.986 279 S CA -0.030 58.083 58.200 -0.145 0.000 0.929 279 S CB -0.146 62.964 63.200 -0.151 0.000 0.769 279 S HN 0.433 nan 8.310 nan 0.000 0.529 280 R N 1.306 121.641 120.500 -0.275 0.000 2.307 280 R HA 0.136 4.476 4.340 0.000 0.000 0.199 280 R C 0.901 177.041 176.300 -0.266 0.000 1.000 280 R CA 0.122 56.065 56.100 -0.262 0.000 1.023 280 R CB -0.308 29.813 30.300 -0.299 0.000 0.908 280 R HN 0.510 nan 8.270 nan 0.000 0.473 281 Q N 1.037 120.529 119.800 -0.514 0.000 2.267 281 Q HA 0.150 4.490 4.340 0.000 0.000 0.255 281 Q C -0.527 175.212 176.000 -0.435 0.000 0.923 281 Q CA -0.347 54.879 55.803 -0.962 0.000 0.925 281 Q CB 0.812 28.892 28.738 -1.097 0.000 1.195 281 Q HN -0.155 nan 8.270 nan 0.000 0.417 282 M N 4.947 124.331 119.600 -0.359 0.000 2.220 282 M HA 0.061 4.541 4.480 0.000 0.000 0.343 282 M C 1.196 177.455 176.300 -0.068 0.000 1.470 282 M CA 0.473 55.675 55.300 -0.163 0.000 1.161 282 M CB 0.239 32.762 32.600 -0.127 0.000 1.737 282 M HN 0.731 nan 8.290 nan 0.000 0.464 283 R N 1.970 122.454 120.500 -0.026 0.000 2.117 283 R HA -0.211 4.129 4.340 0.000 0.000 0.243 283 R C 1.499 177.821 176.300 0.037 0.000 1.143 283 R CA 1.870 57.980 56.100 0.016 0.000 0.968 283 R CB -0.649 29.657 30.300 0.011 0.000 0.863 283 R HN 0.559 nan 8.270 nan 0.000 0.444 284 F N 1.528 121.447 119.950 -0.052 0.000 2.317 284 F HA 0.112 4.639 4.527 0.000 0.000 0.293 284 F C 1.694 177.663 175.800 0.280 0.000 1.085 284 F CA 0.912 58.889 58.000 -0.039 0.000 1.390 284 F CB 0.406 39.359 39.000 -0.078 0.000 1.077 284 F HN -0.049 nan 8.300 nan 0.000 0.517 285 E N -0.254 120.168 120.200 0.370 0.000 2.190 285 E HA 0.181 4.531 4.350 0.000 0.000 0.191 285 E C 1.805 178.600 176.600 0.325 0.000 0.978 285 E CA 0.975 57.593 56.400 0.364 0.000 0.839 285 E CB -0.211 29.586 29.700 0.161 0.000 0.787 285 E HN 0.474 nan 8.360 nan 0.000 0.473 286 G N 0.073 108.943 108.800 0.116 0.000 2.284 286 G HA2 -0.238 3.722 3.960 0.000 0.000 0.230 286 G HA3 -0.238 3.722 3.960 0.000 0.000 0.230 286 G C 0.698 175.549 174.900 -0.083 0.000 1.021 286 G CA -0.099 45.046 45.100 0.074 0.000 0.619 286 G HN 0.601 nan 8.290 nan 0.000 0.510 287 G N -0.471 108.143 108.800 -0.309 0.000 2.563 287 G HA2 0.595 4.555 3.960 0.000 0.000 0.283 287 G HA3 0.595 4.555 3.960 0.000 0.000 0.283 287 G C -0.356 174.309 174.900 -0.391 0.000 1.309 287 G CA -0.608 44.244 45.100 -0.413 0.000 1.022 287 G HN 0.282 nan 8.290 nan 0.000 0.501 288 F N -0.692 119.133 119.950 -0.208 0.000 2.450 288 F HA 0.428 4.955 4.527 0.000 0.000 0.328 288 F C 0.801 176.490 175.800 -0.184 0.000 1.068 288 F CA -0.505 57.386 58.000 -0.181 0.000 1.007 288 F CB 1.905 40.812 39.000 -0.155 0.000 1.251 288 F HN 0.485 nan 8.300 nan 0.000 0.492 289 Q N 0.206 119.971 119.800 -0.058 0.000 2.301 289 Q HA 0.576 4.916 4.340 0.000 0.000 0.267 289 Q C 0.245 175.920 176.000 -0.543 0.000 1.035 289 Q CA -0.726 54.931 55.803 -0.244 0.000 0.856 289 Q CB 1.939 30.549 28.738 -0.215 0.000 1.337 289 Q HN 0.805 nan 8.270 nan 0.000 0.450 290 G N 1.512 109.732 108.800 -0.967 0.000 2.494 290 G HA2 0.040 4.000 3.960 0.000 0.000 0.216 290 G HA3 0.040 4.000 3.960 0.000 0.000 0.216 290 G C 0.314 174.822 174.900 -0.653 0.000 1.140 290 G CA 0.020 44.283 45.100 -1.395 0.000 0.801 290 G HN 0.469 nan 8.290 nan 0.000 0.536 291 R N -1.651 118.623 120.500 -0.376 0.000 2.740 291 R HA 0.350 4.690 4.340 0.000 0.000 0.273 291 R C -1.134 175.110 176.300 -0.094 0.000 0.998 291 R CA -0.842 55.192 56.100 -0.111 0.000 0.900 291 R CB 1.640 31.926 30.300 -0.024 0.000 1.223 291 R HN 0.077 nan 8.270 nan 0.000 0.466 292 C N 2.768 122.065 119.300 -0.006 0.000 2.596 292 C HA 0.018 4.478 4.460 0.000 0.000 0.414 292 C C 0.779 175.762 174.990 -0.012 0.000 1.396 292 C CA 0.658 59.659 59.018 -0.029 0.000 1.698 292 C CB -1.055 26.709 27.740 0.040 0.000 2.572 292 C HN 0.955 nan 8.230 nan 0.000 0.604 293 N N 2.263 120.943 118.700 -0.033 0.000 2.782 293 N HA -0.118 4.622 4.740 0.000 0.000 0.251 293 N C -0.294 175.203 175.510 -0.022 0.000 1.101 293 N CA 1.160 54.200 53.050 -0.017 0.000 0.764 293 N CB -0.512 37.984 38.487 0.015 0.000 1.122 293 N HN 0.743 nan 8.380 nan 0.000 0.561 294 K N 0.037 120.409 120.400 -0.048 0.000 2.502 294 K HA 0.592 4.912 4.320 0.000 0.000 0.256 294 K C 0.956 177.524 176.600 -0.053 0.000 1.053 294 K CA -0.509 55.753 56.287 -0.043 0.000 1.002 294 K CB 0.555 33.019 32.500 -0.062 0.000 1.384 294 K HN 0.023 nan 8.250 nan 0.000 0.537 295 L N 0.577 121.778 121.223 -0.036 0.000 2.331 295 L HA 0.428 4.768 4.340 0.000 0.000 0.268 295 L C 0.148 176.997 176.870 -0.035 0.000 1.015 295 L CA -1.394 53.428 54.840 -0.030 0.000 0.807 295 L CB 1.272 43.331 42.059 -0.000 0.000 1.293 295 L HN 0.194 nan 8.230 nan 0.000 0.451 296 V N -1.028 118.857 119.914 -0.048 0.000 3.096 296 V HA 0.296 4.416 4.120 0.000 0.000 0.306 296 V C -0.477 175.647 176.094 0.051 0.000 1.088 296 V CA -0.179 62.073 62.300 -0.079 0.000 1.129 296 V CB 0.922 32.596 31.823 -0.249 0.000 1.014 296 V HN 0.804 nan 8.190 nan 0.000 0.486 297 D N 0.635 121.120 120.400 0.141 0.000 2.804 297 D HA 0.335 4.975 4.640 0.000 0.000 0.209 297 D C 0.816 177.314 176.300 0.330 0.000 1.314 297 D CA 0.151 54.326 54.000 0.292 0.000 0.894 297 D CB 1.640 42.710 40.800 0.451 0.000 1.615 297 D HN 0.640 nan 8.370 nan 0.000 0.571 298 G N 1.739 110.748 108.800 0.349 0.000 2.475 298 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 298 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 298 G C 1.713 176.754 174.900 0.236 0.000 1.125 298 G CA 1.368 46.681 45.100 0.355 0.000 0.755 298 G HN 0.767 nan 8.290 nan 0.000 0.565 299 C N -1.666 117.749 119.300 0.192 0.000 2.432 299 C HA 0.153 4.613 4.460 0.000 0.000 0.282 299 C C 2.259 177.123 174.990 -0.211 0.000 1.388 299 C CA -0.029 58.900 59.018 -0.147 0.000 1.777 299 C CB -1.595 25.912 27.740 -0.388 0.000 1.882 299 C HN 0.423 nan 8.230 nan 0.000 0.520 300 Y N 2.011 122.402 120.300 0.152 0.000 2.578 300 Y HA 0.012 4.562 4.550 0.000 0.000 0.297 300 Y C 2.655 178.524 175.900 -0.052 0.000 1.176 300 Y CA 0.811 58.967 58.100 0.093 0.000 1.315 300 Y CB -0.284 38.227 38.460 0.085 0.000 1.031 300 Y HN 0.314 nan 8.280 nan 0.000 0.524 301 S N -0.277 115.494 115.700 0.118 0.000 2.423 301 S HA -0.165 4.305 4.470 0.000 0.000 0.231 301 S C 1.531 176.085 174.600 -0.077 0.000 1.014 301 S CA 1.159 59.411 58.200 0.087 0.000 0.965 301 S CB -0.277 63.038 63.200 0.192 0.000 0.785 301 S HN 0.573 nan 8.310 nan 0.000 0.495 302 F N 0.068 119.864 119.950 -0.257 0.000 2.419 302 F HA 0.232 4.759 4.527 0.000 0.000 0.283 302 F C 1.489 177.024 175.800 -0.441 0.000 1.044 302 F CA -0.057 57.716 58.000 -0.378 0.000 1.376 302 F CB -0.475 38.258 39.000 -0.445 0.000 1.131 302 F HN 0.144 nan 8.300 nan 0.000 0.585 303 W N 1.040 122.102 121.300 -0.397 0.000 2.338 303 W HA -0.185 4.475 4.660 0.000 0.000 0.304 303 W C 2.331 178.637 176.519 -0.356 0.000 1.212 303 W CA 0.993 58.066 57.345 -0.453 0.000 1.264 303 W CB -0.379 28.981 29.460 -0.166 0.000 1.142 303 W HN 0.054 nan 8.180 nan 0.000 0.512 304 Q N -0.274 119.410 119.800 -0.193 0.000 2.134 304 Q HA 0.052 4.392 4.340 0.000 0.000 0.195 304 Q C 2.435 177.891 176.000 -0.906 0.000 0.958 304 Q CA 1.397 56.902 55.803 -0.496 0.000 0.840 304 Q CB -1.100 27.245 28.738 -0.654 0.000 0.918 304 Q HN 0.291 nan 8.270 nan 0.000 0.467 305 A N 1.071 123.133 122.820 -1.263 0.000 1.969 305 A HA -0.035 4.285 4.320 0.000 0.000 0.218 305 A C 2.229 179.390 177.584 -0.705 0.000 1.169 305 A CA 1.549 52.822 52.037 -1.273 0.000 0.635 305 A CB -0.929 17.321 19.000 -1.250 0.000 0.810 305 A HN 0.429 nan 8.150 nan 0.000 0.445 306 G N -0.353 108.045 108.800 -0.670 0.000 2.498 306 G HA2 -0.092 3.868 3.960 0.000 0.000 0.219 306 G HA3 -0.092 3.868 3.960 0.000 0.000 0.219 306 G C 1.362 176.089 174.900 -0.289 0.000 1.119 306 G CA 0.820 45.571 45.100 -0.581 0.000 0.766 306 G HN 0.466 nan 8.290 nan 0.000 0.552 307 L N -0.386 120.696 121.223 -0.234 0.000 2.291 307 L HA 0.111 4.451 4.340 0.000 0.000 0.214 307 L C 2.645 179.472 176.870 -0.072 0.000 1.120 307 L CA 0.137 54.922 54.840 -0.092 0.000 0.799 307 L CB -0.172 41.867 42.059 -0.032 0.000 0.925 307 L HN 0.215 nan 8.230 nan 0.000 0.446 308 L N -0.339 120.820 121.223 -0.107 0.000 2.044 308 L HA -0.085 4.255 4.340 0.000 0.000 0.205 308 L C -0.222 176.585 176.870 -0.105 0.000 1.075 308 L CA 1.150 56.005 54.840 0.024 0.000 0.747 308 L CB -1.564 40.638 42.059 0.239 0.000 0.903 308 L HN 0.156 nan 8.230 nan 0.000 0.435 309 P HA -0.159 nan 4.420 nan 0.000 0.217 309 P C 1.928 179.140 177.300 -0.147 0.000 1.150 309 P CA 1.306 63.950 63.100 -0.760 0.000 0.832 309 P CB 0.081 31.254 31.700 -0.877 0.000 0.787 310 L N -1.468 119.703 121.223 -0.087 0.000 2.046 310 L HA -0.146 4.194 4.340 0.000 0.000 0.208 310 L C 2.271 179.172 176.870 0.052 0.000 1.077 310 L CA 1.388 56.230 54.840 0.002 0.000 0.747 310 L CB -0.925 41.115 42.059 -0.032 0.000 0.896 310 L HN -0.001 nan 8.230 nan 0.000 0.432 311 L N -1.419 119.842 121.223 0.064 0.000 2.552 311 L HA -0.152 4.188 4.340 0.000 0.000 0.227 311 L C 2.262 179.231 176.870 0.165 0.000 1.146 311 L CA 0.291 55.193 54.840 0.104 0.000 0.858 311 L CB -0.369 41.754 42.059 0.106 0.000 0.969 311 L HN 0.278 nan 8.230 nan 0.000 0.451 312 H N 0.079 119.238 119.070 0.149 0.000 2.294 312 H HA -0.021 4.535 4.556 0.000 0.000 0.306 312 H C 2.354 177.813 175.328 0.218 0.000 1.065 312 H CA 1.497 57.695 56.048 0.251 0.000 1.343 312 H CB 0.251 30.269 29.762 0.427 0.000 1.396 312 H HN 0.013 nan 8.280 nan 0.000 0.506 313 R N 0.185 120.866 120.500 0.302 0.000 2.115 313 R HA -0.226 4.114 4.340 0.000 0.000 0.239 313 R C 2.508 178.919 176.300 0.184 0.000 1.133 313 R CA 1.474 57.720 56.100 0.244 0.000 0.935 313 R CB -0.700 29.708 30.300 0.181 0.000 0.853 313 R HN 0.362 nan 8.270 nan 0.000 0.433 314 A N 1.316 124.212 122.820 0.126 0.000 1.881 314 A HA -0.227 4.093 4.320 0.000 0.000 0.219 314 A C 2.268 179.896 177.584 0.073 0.000 1.215 314 A CA 1.812 53.897 52.037 0.081 0.000 0.648 314 A CB -0.877 18.158 19.000 0.058 0.000 0.832 314 A HN 0.252 nan 8.150 nan 0.000 0.455 315 L N -1.691 119.578 121.223 0.076 0.000 2.056 315 L HA -0.186 4.154 4.340 0.000 0.000 0.207 315 L C 2.742 179.656 176.870 0.074 0.000 1.078 315 L CA 1.628 56.500 54.840 0.053 0.000 0.749 315 L CB -0.809 41.265 42.059 0.024 0.000 0.901 315 L HN 0.696 nan 8.230 nan 0.000 0.433 316 H N 0.561 119.635 119.070 0.007 0.000 2.423 316 H HA -0.100 4.456 4.556 0.000 0.000 0.297 316 H C 2.059 177.411 175.328 0.041 0.000 1.075 316 H CA 1.169 57.234 56.048 0.029 0.000 1.342 316 H CB 0.431 30.233 29.762 0.068 0.000 1.395 316 H HN 0.311 nan 8.280 nan 0.000 0.530 317 A N 1.364 124.170 122.820 -0.024 0.000 1.933 317 A HA -0.184 4.136 4.320 0.000 0.000 0.218 317 A C 2.049 179.581 177.584 -0.087 0.000 1.175 317 A CA 1.481 53.472 52.037 -0.076 0.000 0.628 317 A CB -0.446 18.566 19.000 0.021 0.000 0.814 317 A HN 0.761 nan 8.150 nan 0.000 0.444 318 Q N -0.741 119.032 119.800 -0.044 0.000 2.244 318 Q HA 0.407 4.747 4.340 0.000 0.000 0.239 318 Q C 0.587 176.560 176.000 -0.045 0.000 0.890 318 Q CA 0.007 55.790 55.803 -0.034 0.000 0.964 318 Q CB -0.804 27.930 28.738 -0.007 0.000 1.076 318 Q HN 0.717 nan 8.270 nan 0.000 0.447 319 G N 1.960 110.698 108.800 -0.104 0.000 2.372 319 G HA2 -0.250 3.710 3.960 0.000 0.000 0.290 319 G HA3 -0.250 3.710 3.960 0.000 0.000 0.290 319 G C -0.738 174.153 174.900 -0.015 0.000 0.965 319 G CA 0.433 45.477 45.100 -0.093 0.000 1.263 319 G HN 0.588 nan 8.290 nan 0.000 0.498 320 D N 0.278 120.691 120.400 0.022 0.000 2.277 320 D HA 0.375 5.015 4.640 0.000 0.000 0.249 320 D C -0.478 175.868 176.300 0.075 0.000 1.134 320 D CA -1.837 52.190 54.000 0.045 0.000 0.863 320 D CB 1.418 42.242 40.800 0.040 0.000 1.143 320 D HN 0.161 nan 8.370 nan 0.000 0.458 321 P HA 0.084 nan 4.420 nan 0.000 0.216 321 P C 0.788 178.122 177.300 0.056 0.000 1.156 321 P CA 0.548 63.684 63.100 0.060 0.000 0.855 321 P CB 0.187 31.913 31.700 0.042 0.000 0.786 322 A N -0.630 122.216 122.820 0.044 0.000 2.259 322 A HA -0.039 4.281 4.320 0.000 0.000 0.212 322 A C 0.854 178.464 177.584 0.044 0.000 1.178 322 A CA 0.536 52.597 52.037 0.039 0.000 0.734 322 A CB -1.500 17.521 19.000 0.034 0.000 0.774 322 A HN 0.149 nan 8.150 nan 0.000 0.481 323 L N 0.412 121.664 121.223 0.048 0.000 2.349 323 L HA 0.193 4.533 4.340 0.000 0.000 0.275 323 L C 1.056 177.998 176.870 0.119 0.000 1.115 323 L CA -0.420 54.451 54.840 0.052 0.000 0.820 323 L CB 1.218 43.248 42.059 -0.049 0.000 1.135 323 L HN 0.249 nan 8.230 nan 0.000 0.445 324 S N 2.708 118.506 115.700 0.163 0.000 2.573 324 S HA 0.142 4.612 4.470 0.000 0.000 0.277 324 S C 0.785 175.425 174.600 0.067 0.000 1.346 324 S CA -0.349 57.880 58.200 0.048 0.000 1.034 324 S CB 0.543 63.703 63.200 -0.068 0.000 0.879 324 S HN 0.578 nan 8.310 nan 0.000 0.528 325 M N 3.177 122.704 119.600 -0.121 0.000 2.405 325 M HA 0.167 4.647 4.480 0.000 0.000 0.292 325 M C 1.071 177.169 176.300 -0.336 0.000 1.111 325 M CA 0.145 55.418 55.300 -0.046 0.000 0.979 325 M CB -0.453 32.145 32.600 -0.004 0.000 1.426 325 M HN 0.816 nan 8.290 nan 0.000 0.509 326 S N -2.144 112.923 115.700 -1.055 0.000 2.648 326 S HA 0.251 4.721 4.470 0.000 0.000 0.270 326 S C 0.468 173.687 174.600 -2.302 0.000 1.082 326 S CA -0.286 57.080 58.200 -1.390 0.000 1.116 326 S CB 0.883 63.547 63.200 -0.894 0.000 1.040 326 S HN 0.381 nan 8.310 nan 0.000 0.572 327 H N -0.866 117.017 119.070 -1.979 0.000 2.946 327 H HA 0.484 5.040 4.556 0.000 0.000 0.365 327 H C -1.350 173.482 175.328 -0.828 0.000 1.197 327 H CA -1.118 54.118 56.048 -1.354 0.000 1.131 327 H CB 0.633 29.936 29.762 -0.765 0.000 1.849 327 H HN 0.317 nan 8.280 nan 0.000 0.555 328 W N 0.706 121.962 121.300 -0.073 0.000 2.253 328 W HA 0.330 4.990 4.660 0.000 0.000 0.348 328 W C 0.970 177.505 176.519 0.027 0.000 1.229 328 W CA -0.781 56.607 57.345 0.071 0.000 1.335 328 W CB 0.759 30.263 29.460 0.073 0.000 1.165 328 W HN 0.292 nan 8.180 nan 0.000 0.631 329 M N 3.379 123.308 119.600 0.548 0.000 3.435 329 M HA 0.154 4.634 4.480 0.000 0.000 0.205 329 M C -1.089 175.461 176.300 0.417 0.000 1.324 329 M CA 0.383 55.907 55.300 0.373 0.000 1.455 329 M CB -1.230 31.579 32.600 0.348 0.000 1.240 329 M HN 0.315 nan 8.290 nan 0.000 0.477 330 F N -3.606 116.482 119.950 0.229 0.000 2.693 330 F HA 0.404 4.931 4.527 0.000 0.000 0.309 330 F C -0.746 175.123 175.800 0.115 0.000 1.129 330 F CA -1.516 56.612 58.000 0.213 0.000 0.948 330 F CB 0.882 40.118 39.000 0.394 0.000 1.315 330 F HN -0.041 nan 8.300 nan 0.000 0.447 331 H N 2.191 121.343 119.070 0.136 0.000 3.232 331 H HA 0.183 4.739 4.556 0.000 0.000 0.254 331 H C 0.845 176.120 175.328 -0.088 0.000 1.213 331 H CA 0.508 56.486 56.048 -0.117 0.000 1.503 331 H CB 0.867 30.541 29.762 -0.147 0.000 1.563 331 H HN 0.750 nan 8.280 nan 0.000 0.490 332 Q N 2.292 121.889 119.800 -0.339 0.000 2.124 332 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 332 Q C 2.189 178.224 176.000 0.058 0.000 0.977 332 Q CA 1.551 57.240 55.803 -0.190 0.000 0.850 332 Q CB 0.124 28.658 28.738 -0.340 0.000 0.901 332 Q HN 0.742 nan 8.270 nan 0.000 0.429 333 Q N -0.073 119.742 119.800 0.026 0.000 1.967 333 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 333 Q C 2.075 178.155 176.000 0.132 0.000 0.985 333 Q CA 1.508 57.357 55.803 0.076 0.000 0.839 333 Q CB -0.238 28.527 28.738 0.046 0.000 0.906 333 Q HN 0.427 nan 8.270 nan 0.000 0.423 334 A N 0.887 123.780 122.820 0.121 0.000 1.917 334 A HA -0.219 4.101 4.320 0.000 0.000 0.219 334 A C 2.003 179.705 177.584 0.198 0.000 1.182 334 A CA 1.602 53.671 52.037 0.054 0.000 0.633 334 A CB -0.827 18.065 19.000 -0.181 0.000 0.819 334 A HN 0.505 nan 8.150 nan 0.000 0.448 335 L N -0.433 120.961 121.223 0.286 0.000 2.141 335 L HA -0.150 4.190 4.340 0.000 0.000 0.209 335 L C 2.364 179.435 176.870 0.333 0.000 1.094 335 L CA 2.089 57.149 54.840 0.366 0.000 0.763 335 L CB -0.475 41.901 42.059 0.528 0.000 0.908 335 L HN 0.498 nan 8.230 nan 0.000 0.437 336 Q N -0.813 119.141 119.800 0.256 0.000 2.187 336 Q HA -0.148 4.192 4.340 0.000 0.000 0.199 336 Q C 1.965 178.052 176.000 0.146 0.000 0.957 336 Q CA 1.441 57.356 55.803 0.187 0.000 0.857 336 Q CB 0.001 28.819 28.738 0.133 0.000 0.929 336 Q HN 0.646 nan 8.270 nan 0.000 0.453 337 E N 0.097 120.381 120.200 0.140 0.000 2.028 337 E HA -0.200 4.150 4.350 0.000 0.000 0.190 337 E C 1.689 178.388 176.600 0.165 0.000 0.984 337 E CA 0.891 57.351 56.400 0.100 0.000 0.800 337 E CB -0.211 29.498 29.700 0.015 0.000 0.758 337 E HN 0.275 nan 8.360 nan 0.000 0.448 338 Y N 2.065 122.473 120.300 0.180 0.000 2.040 338 Y HA -0.322 4.228 4.550 0.000 0.000 0.275 338 Y C 2.026 178.020 175.900 0.157 0.000 1.171 338 Y CA 1.841 60.066 58.100 0.208 0.000 1.123 338 Y CB -0.392 38.175 38.460 0.179 0.000 0.963 338 Y HN -0.036 nan 8.280 nan 0.000 0.493 339 I N -0.452 120.153 120.570 0.059 0.000 2.099 339 I HA -0.361 3.809 4.170 0.000 0.000 0.239 339 I C 2.473 178.570 176.117 -0.034 0.000 1.066 339 I CA 1.769 63.072 61.300 0.005 0.000 1.324 339 I CB -0.780 37.309 38.000 0.148 0.000 1.037 339 I HN 0.278 nan 8.210 nan 0.000 0.401 340 L N -0.216 121.026 121.223 0.033 0.000 2.012 340 L HA -0.247 4.093 4.340 0.000 0.000 0.210 340 L C 2.706 179.592 176.870 0.027 0.000 1.073 340 L CA 1.618 56.484 54.840 0.043 0.000 0.748 340 L CB -0.415 41.679 42.059 0.058 0.000 0.891 340 L HN 0.281 nan 8.230 nan 0.000 0.431 341 M N -1.521 118.097 119.600 0.030 0.000 2.134 341 M HA -0.156 4.324 4.480 0.000 0.000 0.262 341 M C 2.294 178.563 176.300 -0.050 0.000 1.076 341 M CA 1.457 56.796 55.300 0.066 0.000 1.143 341 M CB -0.263 32.464 32.600 0.211 0.000 1.346 341 M HN 0.383 nan 8.290 nan 0.000 0.421 342 C N -1.195 117.974 119.300 -0.219 0.000 2.551 342 C HA 0.066 4.526 4.460 0.000 0.000 0.277 342 C C 2.068 176.858 174.990 -0.334 0.000 1.349 342 C CA -0.334 58.469 59.018 -0.358 0.000 1.750 342 C CB -0.644 26.727 27.740 -0.615 0.000 2.058 342 C HN 0.594 nan 8.230 nan 0.000 0.518 343 C N 0.690 119.800 119.300 -0.316 0.000 2.778 343 C HA 0.240 4.700 4.460 0.000 0.000 0.294 343 C C 0.572 175.509 174.990 -0.088 0.000 1.331 343 C CA -0.186 58.728 59.018 -0.174 0.000 1.741 343 C CB -2.220 25.454 27.740 -0.110 0.000 2.106 343 C HN 0.617 nan 8.230 nan 0.000 0.603 344 Q N 0.395 120.161 119.800 -0.056 0.000 2.271 344 Q HA 0.440 4.780 4.340 0.000 0.000 0.258 344 Q C -0.689 175.319 176.000 0.013 0.000 0.936 344 Q CA -0.157 55.660 55.803 0.023 0.000 0.909 344 Q CB 1.145 29.941 28.738 0.097 0.000 1.253 344 Q HN 0.535 nan 8.270 nan 0.000 0.440 345 C N 6.568 125.886 119.300 0.031 0.000 2.347 345 C HA 0.437 4.897 4.460 0.000 0.000 0.353 345 C C -1.454 173.545 174.990 0.014 0.000 1.273 345 C CA -1.977 57.025 59.018 -0.026 0.000 1.861 345 C CB 0.238 27.906 27.740 -0.120 0.000 2.420 345 C HN 0.832 nan 8.230 nan 0.000 0.542 346 P HA -0.136 nan 4.420 nan 0.000 0.216 346 P C 1.238 178.522 177.300 -0.027 0.000 1.157 346 P CA 2.364 65.449 63.100 -0.025 0.000 0.880 346 P CB 0.090 31.769 31.700 -0.035 0.000 0.791 347 A N -1.433 121.359 122.820 -0.047 0.000 2.239 347 A HA 0.415 4.735 4.320 0.000 0.000 0.209 347 A C 1.055 178.606 177.584 -0.055 0.000 1.171 347 A CA 0.982 52.990 52.037 -0.049 0.000 0.768 347 A CB -1.078 17.877 19.000 -0.074 0.000 0.790 347 A HN 0.361 nan 8.150 nan 0.000 0.478 348 G N -3.058 105.726 108.800 -0.028 0.000 2.576 348 G HA2 0.537 4.497 3.960 0.000 0.000 0.686 348 G HA3 0.537 4.497 3.960 0.000 0.000 0.686 348 G C 0.367 175.121 174.900 -0.242 0.000 1.242 348 G CA -0.199 44.963 45.100 0.103 0.000 0.819 348 G HN 2.404 nan 8.290 nan 0.000 0.655 349 G N -0.511 108.268 108.800 -0.035 0.000 2.705 349 G HA2 0.358 4.318 3.960 0.000 0.000 0.686 349 G HA3 0.358 4.318 3.960 0.000 0.000 0.686 349 G C -0.433 174.329 174.900 -0.230 0.000 1.285 349 G CA -0.173 44.809 45.100 -0.197 0.000 0.800 349 G HN 1.564 nan 8.290 nan 0.000 0.611 350 L N 0.558 121.683 121.223 -0.162 0.000 2.298 350 L HA 0.951 5.291 4.340 0.000 0.000 0.268 350 L C 0.636 177.464 176.870 -0.070 0.000 1.010 350 L CA -0.677 54.085 54.840 -0.129 0.000 0.812 350 L CB 1.238 43.221 42.059 -0.125 0.000 1.331 350 L HN 1.180 nan 8.230 nan 0.000 0.450 351 L N -2.642 118.534 121.223 -0.079 0.000 2.630 351 L HA 0.575 4.915 4.340 0.000 0.000 0.258 351 L C 0.543 177.274 176.870 -0.232 0.000 1.072 351 L CA -0.627 54.107 54.840 -0.177 0.000 0.885 351 L CB 0.412 42.365 42.059 -0.176 0.000 1.502 351 L HN 0.413 nan 8.230 nan 0.000 0.406 352 D N 0.485 120.561 120.400 -0.539 0.000 2.120 352 D HA -0.151 4.489 4.640 0.000 0.000 0.191 352 D C 0.061 176.367 176.300 0.010 0.000 0.994 352 D CA 2.629 56.432 54.000 -0.328 0.000 0.838 352 D CB 0.344 40.929 40.800 -0.358 0.000 0.976 352 D HN 0.758 nan 8.370 nan 0.000 0.447 353 K N -1.758 118.631 120.400 -0.019 0.000 2.571 353 K HA 0.444 4.764 4.320 0.000 0.000 0.289 353 K C -2.906 173.674 176.600 -0.034 0.000 1.028 353 K CA -1.480 54.845 56.287 0.063 0.000 0.895 353 K CB 1.575 34.152 32.500 0.129 0.000 1.534 353 K HN -0.217 nan 8.250 nan 0.000 0.421 354 P HA -0.030 nan 4.420 nan 0.000 0.262 354 P C 0.513 177.776 177.300 -0.063 0.000 1.182 354 P CA 1.644 64.698 63.100 -0.077 0.000 0.761 354 P CB 0.698 32.341 31.700 -0.094 0.000 0.795 355 G N 2.564 111.323 108.800 -0.070 0.000 2.397 355 G HA2 -0.185 3.775 3.960 0.000 0.000 0.211 355 G HA3 -0.185 3.775 3.960 0.000 0.000 0.211 355 G C 0.166 175.027 174.900 -0.064 0.000 1.077 355 G CA -0.347 44.717 45.100 -0.061 0.000 0.649 355 G HN 0.530 nan 8.290 nan 0.000 0.511 356 K N 1.802 122.158 120.400 -0.073 0.000 2.380 356 K HA 0.493 4.813 4.320 0.000 0.000 0.267 356 K C 0.651 177.190 176.600 -0.102 0.000 0.990 356 K CA 0.200 56.433 56.287 -0.090 0.000 0.946 356 K CB 0.742 33.167 32.500 -0.126 0.000 0.937 356 K HN 0.338 nan 8.250 nan 0.000 0.491 357 S N 1.021 116.664 115.700 -0.096 0.000 2.632 357 S HA 0.231 4.701 4.470 0.000 0.000 0.267 357 S C 0.382 174.918 174.600 -0.107 0.000 1.276 357 S CA -0.781 57.363 58.200 -0.093 0.000 0.998 357 S CB 0.859 64.014 63.200 -0.075 0.000 0.953 357 S HN 0.522 nan 8.310 nan 0.000 0.547 358 R N 0.677 121.111 120.500 -0.110 0.000 2.500 358 R HA 0.570 4.910 4.340 0.000 0.000 0.275 358 R C -1.288 174.981 176.300 -0.051 0.000 1.051 358 R CA -0.522 55.512 56.100 -0.110 0.000 1.088 358 R CB 0.235 30.399 30.300 -0.227 0.000 1.063 358 R HN 0.782 nan 8.270 nan 0.000 0.511 359 D N 0.398 120.794 120.400 -0.006 0.000 2.653 359 D HA 0.130 4.770 4.640 0.000 0.000 0.258 359 D C -0.280 175.944 176.300 -0.126 0.000 1.252 359 D CA -0.856 53.096 54.000 -0.080 0.000 0.777 359 D CB 0.254 41.086 40.800 0.055 0.000 1.339 359 D HN 0.397 nan 8.370 nan 0.000 0.422 360 F N -0.846 119.210 119.950 0.177 0.000 2.365 360 F HA -0.051 4.476 4.527 0.000 0.000 0.300 360 F C 1.815 177.411 175.800 -0.340 0.000 1.090 360 F CA 0.399 58.398 58.000 -0.002 0.000 1.408 360 F CB -0.324 38.759 39.000 0.139 0.000 1.060 360 F HN 0.440 nan 8.300 nan 0.000 0.534 361 Y N 0.472 120.361 120.300 -0.686 0.000 2.184 361 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 361 Y C 2.356 177.949 175.900 -0.512 0.000 1.129 361 Y CA 1.778 59.168 58.100 -1.183 0.000 1.144 361 Y CB -0.876 36.856 38.460 -1.214 0.000 0.995 361 Y HN 0.017 nan 8.280 nan 0.000 0.513 362 H N -1.031 117.838 119.070 -0.334 0.000 2.462 362 H HA -0.067 4.489 4.556 0.000 0.000 0.292 362 H C 2.132 177.318 175.328 -0.236 0.000 1.049 362 H CA 1.809 57.692 56.048 -0.276 0.000 1.334 362 H CB -0.151 29.563 29.762 -0.080 0.000 1.404 362 H HN 0.302 nan 8.280 nan 0.000 0.544 363 T N -0.494 114.009 114.554 -0.085 0.000 2.674 363 T HA -0.238 4.112 4.350 0.000 0.000 0.265 363 T C 2.329 176.907 174.700 -0.203 0.000 1.039 363 T CA 1.403 63.453 62.100 -0.083 0.000 1.150 363 T CB -0.707 68.211 68.868 0.083 0.000 0.864 363 T HN 0.596 nan 8.240 nan 0.000 0.427 364 C N 0.512 119.619 119.300 -0.322 0.000 2.422 364 C HA -0.058 4.402 4.460 0.000 0.000 0.279 364 C C 2.264 176.824 174.990 -0.718 0.000 1.305 364 C CA 0.378 59.097 59.018 -0.498 0.000 1.757 364 C CB -1.516 25.896 27.740 -0.546 0.000 1.962 364 C HN 0.643 nan 8.230 nan 0.000 0.499 365 Y N -0.890 119.150 120.300 -0.433 0.000 2.476 365 Y HA 0.082 4.632 4.550 0.000 0.000 0.283 365 Y C 2.826 178.578 175.900 -0.246 0.000 1.109 365 Y CA 1.023 58.840 58.100 -0.472 0.000 1.246 365 Y CB -0.418 37.570 38.460 -0.787 0.000 1.068 365 Y HN 0.335 nan 8.280 nan 0.000 0.552 366 C N -0.039 119.224 119.300 -0.062 0.000 2.466 366 C HA -0.096 4.364 4.460 0.000 0.000 0.278 366 C C 2.626 177.622 174.990 0.010 0.000 1.288 366 C CA 0.784 59.818 59.018 0.027 0.000 1.722 366 C CB -1.102 26.654 27.740 0.027 0.000 2.017 366 C HN 0.513 nan 8.230 nan 0.000 0.488 367 L N 0.416 121.597 121.223 -0.070 0.000 2.017 367 L HA -0.139 4.201 4.340 0.000 0.000 0.208 367 L C 2.665 179.515 176.870 -0.033 0.000 1.073 367 L CA 1.468 56.271 54.840 -0.062 0.000 0.745 367 L CB -0.840 41.139 42.059 -0.134 0.000 0.894 367 L HN 0.274 nan 8.230 nan 0.000 0.432 368 S N 0.074 115.714 115.700 -0.101 0.000 2.383 368 S HA -0.152 4.318 4.470 0.000 0.000 0.229 368 S C 1.934 176.643 174.600 0.182 0.000 1.030 368 S CA 1.330 59.511 58.200 -0.032 0.000 1.002 368 S CB -0.507 62.502 63.200 -0.319 0.000 0.829 368 S HN 0.636 nan 8.310 nan 0.000 0.467 369 G N 0.997 109.905 108.800 0.180 0.000 2.430 369 G HA2 -0.060 3.900 3.960 0.000 0.000 0.216 369 G HA3 -0.060 3.900 3.960 0.000 0.000 0.216 369 G C 1.330 176.378 174.900 0.246 0.000 1.146 369 G CA 0.387 45.623 45.100 0.227 0.000 0.793 369 G HN 0.400 nan 8.290 nan 0.000 0.537 370 L N 1.216 122.559 121.223 0.199 0.000 2.017 370 L HA 0.010 4.350 4.340 0.000 0.000 0.208 370 L C 2.869 179.881 176.870 0.236 0.000 1.073 370 L CA 2.436 57.397 54.840 0.201 0.000 0.745 370 L CB -0.845 41.298 42.059 0.140 0.000 0.894 370 L HN 0.222 nan 8.230 nan 0.000 0.432 371 S N -0.910 114.940 115.700 0.250 0.000 2.382 371 S HA -0.135 4.335 4.470 0.000 0.000 0.228 371 S C 2.037 176.922 174.600 0.476 0.000 1.027 371 S CA 1.227 59.651 58.200 0.373 0.000 0.991 371 S CB -0.313 63.053 63.200 0.277 0.000 0.823 371 S HN 0.407 nan 8.310 nan 0.000 0.469 372 I N 1.909 122.722 120.570 0.406 0.000 2.179 372 I HA -0.104 4.066 4.170 0.000 0.000 0.242 372 I C 2.837 179.312 176.117 0.597 0.000 1.088 372 I CA 1.430 63.002 61.300 0.454 0.000 1.357 372 I CB -1.786 36.401 38.000 0.310 0.000 1.051 372 I HN 0.379 nan 8.210 nan 0.000 0.409 373 A N 0.016 123.161 122.820 0.542 0.000 2.019 373 A HA -0.217 4.103 4.320 0.000 0.000 0.219 373 A C 2.167 179.908 177.584 0.262 0.000 1.164 373 A CA 1.367 53.709 52.037 0.509 0.000 0.644 373 A CB -0.513 18.772 19.000 0.476 0.000 0.805 373 A HN 0.554 nan 8.150 nan 0.000 0.449 374 Q N -1.008 118.888 119.800 0.160 0.000 2.354 374 Q HA 0.038 4.378 4.340 0.000 0.000 0.203 374 Q C -0.355 175.492 176.000 -0.255 0.000 0.933 374 Q CA 0.472 56.194 55.803 -0.136 0.000 0.901 374 Q CB 0.224 28.723 28.738 -0.399 0.000 1.007 374 Q HN 0.759 nan 8.270 nan 0.000 0.495 375 H N -0.781 118.457 119.070 0.279 0.000 2.589 375 H HA 0.237 4.793 4.556 0.000 0.000 0.335 375 H C -1.469 174.037 175.328 0.298 0.000 1.019 375 H CA -0.617 55.581 56.048 0.249 0.000 1.213 375 H CB 1.003 30.897 29.762 0.221 0.000 1.472 375 H HN 0.008 nan 8.280 nan 0.000 0.508 376 F N 1.688 121.613 119.950 -0.041 0.000 2.483 376 F HA 0.671 5.198 4.527 0.000 0.000 0.329 376 F C -0.130 175.509 175.800 -0.268 0.000 1.064 376 F CA -0.210 57.451 58.000 -0.565 0.000 0.986 376 F CB 2.042 40.476 39.000 -0.943 0.000 1.218 376 F HN 0.607 nan 8.300 nan 0.000 0.484 377 G N 0.602 108.481 108.800 -1.535 0.000 2.698 377 G HA2 0.459 4.419 3.960 0.000 0.000 0.293 377 G HA3 0.459 4.419 3.960 0.000 0.000 0.293 377 G C -1.484 172.708 174.900 -1.179 0.000 1.437 377 G CA -0.465 44.146 45.100 -0.815 0.000 0.852 377 G HN 0.857 nan 8.290 nan 0.000 0.499 378 S N -0.448 114.980 115.700 -0.453 0.000 2.514 378 S HA 0.484 4.954 4.470 0.000 0.000 0.193 378 S C 0.874 175.400 174.600 -0.123 0.000 0.790 378 S CA 0.972 59.029 58.200 -0.239 0.000 0.958 378 S CB -0.829 62.369 63.200 -0.003 0.000 1.696 378 S HN 2.698 nan 8.310 nan 0.000 0.514 379 G N 1.769 110.517 108.800 -0.086 0.000 3.626 379 G HA2 0.006 3.966 3.960 0.000 0.000 0.241 379 G HA3 0.006 3.966 3.960 0.000 0.000 0.241 379 G C 0.562 175.455 174.900 -0.011 0.000 1.824 379 G CA 0.305 45.391 45.100 -0.023 0.000 1.511 379 G HN 1.655 nan 8.290 nan 0.000 0.600 380 A N -0.189 122.628 122.820 -0.006 0.000 2.661 380 A HA 0.693 5.013 4.320 0.000 0.000 0.278 380 A C 0.675 178.262 177.584 0.005 0.000 1.090 380 A CA 0.432 52.471 52.037 0.002 0.000 0.969 380 A CB 0.039 19.045 19.000 0.011 0.000 1.240 380 A HN 0.405 nan 8.150 nan 0.000 0.578 381 M N 0.350 119.956 119.600 0.010 0.000 2.288 381 M HA 0.455 4.935 4.480 0.000 0.000 0.334 381 M C -0.586 175.744 176.300 0.050 0.000 1.150 381 M CA -0.243 55.088 55.300 0.051 0.000 1.118 381 M CB 1.120 33.806 32.600 0.142 0.000 1.501 381 M HN 0.051 nan 8.290 nan 0.000 0.462 382 L N 3.524 124.792 121.223 0.074 0.000 2.435 382 L HA 0.159 4.499 4.340 0.000 0.000 0.259 382 L C -0.745 176.186 176.870 0.102 0.000 1.563 382 L CA -0.005 54.883 54.840 0.081 0.000 0.789 382 L CB -0.166 41.917 42.059 0.040 0.000 0.989 382 L HN 0.705 nan 8.230 nan 0.000 0.522 383 H N 1.499 120.584 119.070 0.024 0.000 2.882 383 H HA 0.312 4.868 4.556 0.000 0.000 0.258 383 H C -0.709 174.586 175.328 -0.054 0.000 1.579 383 H CA -0.304 55.682 56.048 -0.102 0.000 1.340 383 H CB 0.268 29.813 29.762 -0.362 0.000 1.645 383 H HN 0.294 nan 8.280 nan 0.000 0.541 384 D N 2.732 123.272 120.400 0.233 0.000 2.372 384 D HA 0.111 4.751 4.640 0.000 0.000 0.243 384 D C -0.044 176.366 176.300 0.184 0.000 1.121 384 D CA -0.154 53.930 54.000 0.140 0.000 0.898 384 D CB 1.750 42.594 40.800 0.074 0.000 1.202 384 D HN 0.160 nan 8.370 nan 0.000 0.428 385 V N 2.401 122.347 119.914 0.053 0.000 2.357 385 V HA 0.199 4.319 4.120 0.000 0.000 0.281 385 V C -0.242 175.840 176.094 -0.021 0.000 1.015 385 V CA -0.773 61.556 62.300 0.048 0.000 0.827 385 V CB 1.680 33.497 31.823 -0.010 0.000 1.018 385 V HN 0.243 nan 8.190 nan 0.000 0.432 386 V N 5.869 125.775 119.914 -0.014 0.000 2.347 386 V HA 0.441 4.561 4.120 0.000 0.000 0.280 386 V C 0.215 176.307 176.094 -0.004 0.000 1.021 386 V CA -0.499 61.788 62.300 -0.021 0.000 0.847 386 V CB 1.503 33.313 31.823 -0.022 0.000 0.990 386 V HN 0.788 nan 8.190 nan 0.000 0.444 387 M N 4.472 124.075 119.600 0.004 0.000 2.217 387 M HA 0.596 5.076 4.480 0.000 0.000 0.354 387 M C 0.902 177.203 176.300 0.001 0.000 1.225 387 M CA 1.317 56.619 55.300 0.003 0.000 1.137 387 M CB 0.321 32.931 32.600 0.017 0.000 1.576 387 M HN 1.033 nan 8.290 nan 0.000 0.461 388 G N 2.375 111.167 108.800 -0.013 0.000 2.601 388 G HA2 -0.189 3.771 3.960 0.000 0.000 0.261 388 G HA3 -0.189 3.771 3.960 0.000 0.000 0.261 388 G C -0.737 174.159 174.900 -0.008 0.000 1.289 388 G CA -0.620 44.471 45.100 -0.017 0.000 0.920 388 G HN 0.839 nan 8.290 nan 0.000 0.571 389 V N 3.484 123.395 119.914 -0.005 0.000 2.703 389 V HA 0.023 4.143 4.120 0.000 0.000 0.300 389 V C 0.252 176.348 176.094 0.003 0.000 1.063 389 V CA 0.889 63.188 62.300 -0.001 0.000 1.240 389 V CB 0.782 32.606 31.823 0.002 0.000 0.845 389 V HN 0.743 nan 8.190 nan 0.000 0.476 390 P HA -0.131 nan 4.420 nan 0.000 0.229 390 P C 0.812 178.119 177.300 0.012 0.000 1.150 390 P CA 0.857 63.961 63.100 0.005 0.000 0.765 390 P CB 0.464 32.165 31.700 0.002 0.000 0.783 391 E N -0.184 120.022 120.200 0.010 0.000 2.502 391 E HA 0.001 4.351 4.350 0.000 0.000 0.194 391 E C 1.499 178.111 176.600 0.020 0.000 1.062 391 E CA 0.399 56.805 56.400 0.011 0.000 0.867 391 E CB -0.887 28.814 29.700 0.002 0.000 0.888 391 E HN 0.468 nan 8.360 nan 0.000 0.510 392 N N -0.352 118.363 118.700 0.025 0.000 2.457 392 N HA -0.036 4.704 4.740 0.000 0.000 0.180 392 N C 0.285 175.826 175.510 0.051 0.000 1.050 392 N CA -0.159 52.914 53.050 0.037 0.000 0.906 392 N CB 0.553 39.060 38.487 0.033 0.000 0.968 392 N HN -0.003 nan 8.380 nan 0.000 0.445 393 V N 2.383 122.326 119.914 0.050 0.000 2.655 393 V HA 0.108 4.228 4.120 0.000 0.000 0.300 393 V C -0.204 175.970 176.094 0.133 0.000 1.044 393 V CA 0.060 62.409 62.300 0.081 0.000 1.095 393 V CB 0.264 32.138 31.823 0.085 0.000 0.952 393 V HN 0.053 nan 8.190 nan 0.000 0.485 394 L N 5.711 127.070 121.223 0.227 0.000 2.334 394 L HA 0.549 4.889 4.340 0.000 0.000 0.270 394 L C 0.128 177.109 176.870 0.185 0.000 1.018 394 L CA -1.032 53.918 54.840 0.182 0.000 0.811 394 L CB 1.412 43.561 42.059 0.150 0.000 1.271 394 L HN 0.505 nan 8.230 nan 0.000 0.443 395 Q N 0.981 120.809 119.800 0.047 0.000 2.540 395 Q HA 0.187 4.527 4.340 0.000 0.000 0.256 395 Q C -2.238 173.709 176.000 -0.089 0.000 1.084 395 Q CA -1.277 54.510 55.803 -0.028 0.000 0.956 395 Q CB 0.088 28.811 28.738 -0.026 0.000 1.303 395 Q HN 0.277 nan 8.270 nan 0.000 0.509 396 P HA 0.222 nan 4.420 nan 0.000 0.279 396 P C -0.772 176.553 177.300 0.042 0.000 1.252 396 P CA -0.298 62.708 63.100 -0.156 0.000 0.811 396 P CB 0.894 32.479 31.700 -0.192 0.000 1.035 397 T N 0.095 114.730 114.554 0.135 0.000 2.893 397 T HA 0.243 4.593 4.350 0.000 0.000 0.293 397 T C -1.129 173.755 174.700 0.308 0.000 1.027 397 T CA -0.446 61.804 62.100 0.249 0.000 0.988 397 T CB 0.207 69.253 68.868 0.297 0.000 1.043 397 T HN 0.322 nan 8.240 nan 0.000 0.461 398 H N 6.290 125.509 119.070 0.248 0.000 2.899 398 H HA 0.254 4.810 4.556 0.000 0.000 0.303 398 H C -1.611 173.929 175.328 0.353 0.000 1.042 398 H CA -1.766 54.452 56.048 0.282 0.000 1.479 398 H CB 1.608 31.568 29.762 0.330 0.000 1.493 398 H HN 0.378 nan 8.280 nan 0.000 0.534 399 P HA -0.104 nan 4.420 nan 0.000 0.236 399 P C 0.743 178.349 177.300 0.510 0.000 1.172 399 P CA 0.495 63.894 63.100 0.500 0.000 0.759 399 P CB 0.578 32.414 31.700 0.226 0.000 0.843 400 V N -2.206 117.937 119.914 0.381 0.000 2.854 400 V HA 0.012 4.132 4.120 0.000 0.000 0.236 400 V C 1.991 178.151 176.094 0.109 0.000 1.157 400 V CA 0.947 63.267 62.300 0.032 0.000 1.187 400 V CB -0.768 30.810 31.823 -0.409 0.000 0.949 400 V HN -0.077 nan 8.190 nan 0.000 0.488 401 Y N 0.092 120.490 120.300 0.163 0.000 2.503 401 Y HA 0.217 4.767 4.550 0.000 0.000 0.278 401 Y C 1.455 177.525 175.900 0.284 0.000 1.111 401 Y CA 0.511 58.736 58.100 0.207 0.000 1.270 401 Y CB 0.069 38.490 38.460 -0.065 0.000 1.063 401 Y HN 0.417 nan 8.280 nan 0.000 0.548 402 N N 0.759 119.716 118.700 0.428 0.000 2.758 402 N HA -0.200 4.540 4.740 0.000 0.000 0.248 402 N C -0.997 174.460 175.510 -0.089 0.000 1.076 402 N CA 0.933 54.073 53.050 0.150 0.000 0.696 402 N CB -1.538 36.874 38.487 -0.125 0.000 0.979 402 N HN 0.599 nan 8.380 nan 0.000 0.550 403 I N -4.209 116.435 120.570 0.122 0.000 2.969 403 I HA 0.702 4.872 4.170 0.000 0.000 0.307 403 I C 0.992 177.258 176.117 0.249 0.000 1.149 403 I CA -1.064 60.296 61.300 0.100 0.000 1.008 403 I CB 1.730 39.776 38.000 0.078 0.000 1.232 403 I HN 0.009 nan 8.210 nan 0.000 0.435 404 G N 3.711 112.652 108.800 0.236 0.000 2.178 404 G HA2 0.176 4.136 3.960 0.000 0.000 0.244 404 G HA3 0.176 4.136 3.960 0.000 0.000 0.244 404 G C -1.239 173.769 174.900 0.180 0.000 1.213 404 G CA -0.614 44.596 45.100 0.183 0.000 0.912 404 G HN 0.695 nan 8.290 nan 0.000 0.474 405 P HA -0.200 nan 4.420 nan 0.000 0.219 405 P C 0.880 178.243 177.300 0.106 0.000 1.144 405 P CA 1.823 65.002 63.100 0.133 0.000 0.806 405 P CB 0.177 31.884 31.700 0.010 0.000 0.771 406 D N -0.571 119.878 120.400 0.082 0.000 2.162 406 D HA -0.111 4.529 4.640 0.000 0.000 0.203 406 D C 1.841 178.187 176.300 0.076 0.000 0.967 406 D CA 0.705 54.743 54.000 0.065 0.000 0.840 406 D CB -0.466 40.361 40.800 0.045 0.000 0.972 406 D HN -0.037 nan 8.370 nan 0.000 0.482 407 K N 0.803 121.256 120.400 0.087 0.000 2.097 407 K HA -0.006 4.314 4.320 0.000 0.000 0.205 407 K C 2.278 178.921 176.600 0.073 0.000 1.050 407 K CA 0.428 56.769 56.287 0.090 0.000 0.938 407 K CB -0.461 32.091 32.500 0.086 0.000 0.718 407 K HN 0.202 nan 8.250 nan 0.000 0.442 408 V N 2.153 122.106 119.914 0.065 0.000 2.223 408 V HA -0.248 3.872 4.120 0.000 0.000 0.244 408 V C 2.442 178.541 176.094 0.010 0.000 1.045 408 V CA 1.681 63.971 62.300 -0.017 0.000 1.000 408 V CB -0.443 31.484 31.823 0.173 0.000 0.635 408 V HN 0.179 nan 8.190 nan 0.000 0.445 409 I N -0.290 120.324 120.570 0.074 0.000 2.194 409 I HA -0.380 3.790 4.170 0.000 0.000 0.246 409 I C 2.710 178.856 176.117 0.048 0.000 1.093 409 I CA 2.188 63.525 61.300 0.062 0.000 1.355 409 I CB -0.409 37.629 38.000 0.063 0.000 1.046 409 I HN 0.457 nan 8.210 nan 0.000 0.413 410 Q N 0.702 120.540 119.800 0.062 0.000 2.084 410 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 410 Q C 2.283 178.311 176.000 0.047 0.000 0.978 410 Q CA 1.872 57.723 55.803 0.079 0.000 0.844 410 Q CB -0.035 28.775 28.738 0.120 0.000 0.898 410 Q HN 0.568 nan 8.270 nan 0.000 0.426 411 A N 0.424 123.262 122.820 0.031 0.000 1.854 411 A HA -0.180 4.140 4.320 0.000 0.000 0.214 411 A C 2.317 179.919 177.584 0.029 0.000 1.192 411 A CA 2.081 54.062 52.037 -0.092 0.000 0.611 411 A CB -1.389 17.634 19.000 0.039 0.000 0.832 411 A HN 0.663 nan 8.150 nan 0.000 0.442 412 T N -1.106 113.461 114.554 0.021 0.000 2.665 412 T HA -0.260 4.090 4.350 0.000 0.000 0.268 412 T C 1.949 176.677 174.700 0.047 0.000 1.035 412 T CA 2.959 65.084 62.100 0.041 0.000 1.151 412 T CB -1.617 67.251 68.868 0.000 0.000 0.862 412 T HN 0.679 nan 8.240 nan 0.000 0.438 413 T N -0.229 114.334 114.554 0.016 0.000 2.821 413 T HA -0.213 4.137 4.350 0.000 0.000 0.267 413 T C 1.987 176.652 174.700 -0.058 0.000 1.046 413 T CA 1.518 63.615 62.100 -0.005 0.000 1.139 413 T CB -0.988 67.884 68.868 0.007 0.000 0.871 413 T HN 0.702 nan 8.240 nan 0.000 0.454 414 H N 0.400 119.350 119.070 -0.201 0.000 2.387 414 H HA -0.010 4.546 4.556 0.000 0.000 0.299 414 H C 1.629 176.710 175.328 -0.412 0.000 1.090 414 H CA 1.417 57.251 56.048 -0.357 0.000 1.332 414 H CB -0.472 28.904 29.762 -0.642 0.000 1.386 414 H HN 0.528 nan 8.280 nan 0.000 0.516 415 F N -0.086 119.687 119.950 -0.295 0.000 2.615 415 F HA -0.049 4.478 4.527 0.000 0.000 0.297 415 F C 2.288 177.965 175.800 -0.204 0.000 1.124 415 F CA -0.168 57.673 58.000 -0.265 0.000 1.451 415 F CB 0.046 38.961 39.000 -0.142 0.000 1.103 415 F HN 0.142 nan 8.300 nan 0.000 0.569 416 L N 0.714 121.930 121.223 -0.011 0.000 2.362 416 L HA -0.155 4.185 4.340 0.000 0.000 0.219 416 L C 2.280 179.111 176.870 -0.066 0.000 1.134 416 L CA 1.577 56.404 54.840 -0.020 0.000 0.807 416 L CB -0.964 41.088 42.059 -0.010 0.000 0.927 416 L HN 0.314 nan 8.230 nan 0.000 0.447 417 Q N -1.340 118.375 119.800 -0.141 0.000 2.247 417 Q HA 0.060 4.400 4.340 0.000 0.000 0.205 417 Q C -0.195 175.727 176.000 -0.131 0.000 0.896 417 Q CA 0.033 55.755 55.803 -0.135 0.000 0.950 417 Q CB 0.238 28.877 28.738 -0.166 0.000 1.054 417 Q HN 0.128 nan 8.270 nan 0.000 0.482 418 K N 2.159 122.497 120.400 -0.104 0.000 2.259 418 K HA 0.491 4.811 4.320 0.000 0.000 0.249 418 K C -2.660 173.918 176.600 -0.036 0.000 0.942 418 K CA -2.280 53.969 56.287 -0.064 0.000 0.816 418 K CB 1.818 34.301 32.500 -0.028 0.000 1.155 418 K HN -0.011 nan 8.250 nan 0.000 0.428 419 P HA 0.129 nan 4.420 nan 0.000 0.284 419 P C -0.433 176.835 177.300 -0.054 0.000 1.253 419 P CA -0.526 62.550 63.100 -0.041 0.000 0.800 419 P CB 0.943 32.617 31.700 -0.043 0.000 0.961 420 V N 5.573 125.450 119.914 -0.061 0.000 2.644 420 V HA -0.049 4.071 4.120 0.000 0.000 0.305 420 V C -1.655 174.342 176.094 -0.162 0.000 1.053 420 V CA -0.442 61.804 62.300 -0.091 0.000 1.186 420 V CB -0.651 31.124 31.823 -0.080 0.000 0.895 420 V HN 0.553 nan 8.190 nan 0.000 0.490 421 P HA 0.075 nan 4.420 nan 0.000 0.254 421 P C 0.392 177.260 177.300 -0.721 0.000 1.467 421 P CA 0.429 63.316 63.100 -0.355 0.000 1.281 421 P CB -0.069 31.455 31.700 -0.294 0.000 1.754 422 G N 2.996 111.528 108.800 -0.448 0.000 2.390 422 G HA2 0.548 4.508 3.960 0.000 0.000 0.270 422 G HA3 0.548 4.508 3.960 0.000 0.000 0.270 422 G C -0.508 174.232 174.900 -0.267 0.000 1.211 422 G CA -0.388 44.482 45.100 -0.383 0.000 0.842 422 G HN 0.424 nan 8.290 nan 0.000 0.519 423 F N 0.000 119.957 119.950 0.012 0.000 2.286 423 F HA 0.000 4.527 4.527 0.000 0.000 0.279 423 F CA 0.000 57.995 58.000 -0.007 0.000 1.383 423 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574