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 3bxw_1_A DATA FIRST_RESID 11 DATA SEQUENCE TLLEKSQFSD KPVQDRGLVV TDLKAESVVL EHRSYCSAKA RDRHFAGDVL DATA SEQUENCE GYVTPWNSHG YDVTKVFGSK FTQISPVWLQ LKRRGREMFE VTGLHDVDQG DATA SEQUENCE WMRAVRKHAK GLHIVPRLLF EDWTYDDFRN VLDSEDEIEE LSKTVVQVAK DATA SEQUENCE NQHFDGFVVE VWNQLLSQXR VGLIHMLTHL AEALHQARLL ALLVIPPAIT DATA SEQUENCE PGTDQLGMFT HKEFEQLAPV LDGFSLMTYD YSTAHQPGPN APLSWVRACV DATA SEQUENCE QVLDPKSKWR SKILLGLNFY GMDYATSKDA REPVVGARYI QTLKDHRPRM DATA SEQUENCE VWDSQASEHF FEYKKSRSGR HVVFYPTLKS LQVRLELARE LGVGVSIWEL DATA SEQUENCE GQGLDYFYDL L 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.659 174.700 -0.068 0.000 1.109 11 T CA 0.000 62.068 62.100 -0.053 0.000 1.349 11 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 12 L N 0.236 121.417 121.223 -0.069 0.000 2.359 12 L HA 0.696 5.036 4.340 0.000 0.000 0.256 12 L C -0.685 176.156 176.870 -0.048 0.000 1.026 12 L CA -1.713 53.091 54.840 -0.060 0.000 0.828 12 L CB 0.959 42.974 42.059 -0.073 0.000 1.406 12 L HN 0.480 nan 8.230 nan 0.000 0.413 13 L N 1.201 122.401 121.223 -0.038 0.000 2.485 13 L HA 0.212 4.552 4.340 0.000 0.000 0.275 13 L C 0.209 177.068 176.870 -0.020 0.000 1.207 13 L CA 0.863 55.686 54.840 -0.028 0.000 0.855 13 L CB -0.143 41.902 42.059 -0.025 0.000 1.114 13 L HN 0.725 nan 8.230 nan 0.000 0.485 14 E N 2.438 122.629 120.200 -0.015 0.000 2.255 14 E HA 0.237 4.587 4.350 0.000 0.000 0.256 14 E C -0.732 175.852 176.600 -0.026 0.000 0.887 14 E CA -0.640 55.761 56.400 0.001 0.000 0.782 14 E CB 1.362 31.078 29.700 0.027 0.000 1.214 14 E HN 0.445 nan 8.360 nan 0.000 0.417 15 K N 0.614 120.991 120.400 -0.038 0.000 2.286 15 K HA 0.092 4.412 4.320 0.000 0.000 0.256 15 K C 0.832 177.380 176.600 -0.088 0.000 0.999 15 K CA 0.554 56.807 56.287 -0.057 0.000 0.908 15 K CB 0.721 33.193 32.500 -0.047 0.000 0.981 15 K HN 0.534 nan 8.250 nan 0.000 0.500 16 S N -0.466 115.175 115.700 -0.099 0.000 2.648 16 S HA 0.006 4.476 4.470 0.000 0.000 0.270 16 S C 0.287 174.773 174.600 -0.191 0.000 1.080 16 S CA -0.488 57.638 58.200 -0.124 0.000 1.159 16 S CB 0.316 63.450 63.200 -0.111 0.000 1.091 16 S HN 0.489 nan 8.310 nan 0.000 0.605 17 Q N 0.771 120.460 119.800 -0.184 0.000 2.368 17 Q HA 0.580 4.920 4.340 0.000 0.000 0.237 17 Q C -0.632 175.253 176.000 -0.193 0.000 0.987 17 Q CA -0.362 55.282 55.803 -0.266 0.000 0.896 17 Q CB 0.279 28.920 28.738 -0.162 0.000 1.241 17 Q HN 0.345 nan 8.270 nan 0.000 0.485 18 F N -0.700 119.156 119.950 -0.156 0.000 2.239 18 F HA 0.401 4.928 4.527 0.000 0.000 0.288 18 F C 0.622 176.343 175.800 -0.131 0.000 1.225 18 F CA -0.599 57.254 58.000 -0.246 0.000 1.162 18 F CB 0.327 39.150 39.000 -0.295 0.000 1.484 18 F HN 0.311 nan 8.300 nan 0.000 0.512 19 S N -0.764 115.013 115.700 0.130 0.000 2.599 19 S HA 0.278 4.748 4.470 0.000 0.000 0.294 19 S C -0.039 174.607 174.600 0.077 0.000 1.094 19 S CA -0.601 57.653 58.200 0.090 0.000 0.931 19 S CB 1.912 65.172 63.200 0.102 0.000 1.093 19 S HN 0.428 nan 8.310 nan 0.000 0.488 20 D N 1.215 121.654 120.400 0.065 0.000 2.137 20 D HA 0.094 4.734 4.640 0.000 0.000 0.202 20 D C 0.086 176.422 176.300 0.059 0.000 0.970 20 D CA 1.321 55.354 54.000 0.055 0.000 0.837 20 D CB 0.259 41.085 40.800 0.044 0.000 0.981 20 D HN 0.348 nan 8.370 nan 0.000 0.475 21 K N 0.519 120.956 120.400 0.061 0.000 2.267 21 K HA 0.415 4.735 4.320 0.000 0.000 0.246 21 K C -2.573 174.072 176.600 0.075 0.000 0.954 21 K CA -1.957 54.365 56.287 0.059 0.000 0.824 21 K CB 2.241 34.765 32.500 0.040 0.000 1.167 21 K HN -0.082 nan 8.250 nan 0.000 0.431 22 P HA -0.038 nan 4.420 nan 0.000 0.277 22 P C 1.161 178.481 177.300 0.033 0.000 1.240 22 P CA -0.384 62.755 63.100 0.066 0.000 0.798 22 P CB 0.899 32.599 31.700 0.000 0.000 0.979 23 V N 0.537 120.481 119.914 0.050 0.000 2.527 23 V HA -0.329 3.791 4.120 0.000 0.000 0.255 23 V C 1.929 178.003 176.094 -0.032 0.000 1.081 23 V CA 2.024 64.335 62.300 0.020 0.000 1.092 23 V CB -1.964 29.831 31.823 -0.046 0.000 0.673 23 V HN 0.406 nan 8.190 nan 0.000 0.470 24 Q N 0.792 120.549 119.800 -0.072 0.000 2.230 24 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 24 Q C 1.405 177.371 176.000 -0.057 0.000 0.963 24 Q CA 1.551 57.303 55.803 -0.084 0.000 0.866 24 Q CB -0.296 28.364 28.738 -0.130 0.000 0.931 24 Q HN 0.722 nan 8.270 nan 0.000 0.452 25 D N -0.421 119.953 120.400 -0.042 0.000 2.388 25 D HA 0.120 4.760 4.640 0.000 0.000 0.221 25 D C 0.269 176.568 176.300 -0.002 0.000 1.133 25 D CA 0.109 54.096 54.000 -0.022 0.000 0.831 25 D CB 0.422 41.212 40.800 -0.017 0.000 0.962 25 D HN 0.127 nan 8.370 nan 0.000 0.502 26 R N -0.558 119.944 120.500 0.003 0.000 2.600 26 R HA 0.247 4.587 4.340 0.000 0.000 0.392 26 R C 0.875 177.183 176.300 0.013 0.000 1.032 26 R CA -0.089 56.023 56.100 0.019 0.000 1.139 26 R CB 1.079 31.405 30.300 0.044 0.000 1.400 26 R HN 0.013 nan 8.270 nan 0.000 0.566 27 G N 1.396 110.193 108.800 -0.004 0.000 2.341 27 G HA2 -0.286 3.674 3.960 0.000 0.000 0.292 27 G HA3 -0.286 3.674 3.960 0.000 0.000 0.292 27 G C 0.519 175.415 174.900 -0.007 0.000 1.021 27 G CA 0.398 45.491 45.100 -0.011 0.000 0.905 27 G HN 0.340 nan 8.290 nan 0.000 0.508 28 L N -0.951 120.271 121.223 -0.003 0.000 2.416 28 L HA 0.234 4.574 4.340 0.000 0.000 0.216 28 L C 1.777 178.633 176.870 -0.024 0.000 1.098 28 L CA 0.441 55.289 54.840 0.013 0.000 0.840 28 L CB 0.501 42.593 42.059 0.055 0.000 0.981 28 L HN 0.280 nan 8.230 nan 0.000 0.462 29 V N 3.008 122.888 119.914 -0.057 0.000 2.313 29 V HA 0.304 4.424 4.120 0.000 0.000 0.252 29 V C -0.224 175.813 176.094 -0.095 0.000 1.112 29 V CA -0.365 61.885 62.300 -0.083 0.000 0.984 29 V CB 0.423 32.187 31.823 -0.099 0.000 1.157 29 V HN 0.034 nan 8.190 nan 0.000 0.493 30 V N 3.153 123.010 119.914 -0.095 0.000 3.078 30 V HA 0.654 4.774 4.120 0.000 0.000 0.311 30 V C 0.845 176.822 176.094 -0.195 0.000 1.138 30 V CA 0.145 62.361 62.300 -0.140 0.000 1.007 30 V CB 1.371 33.141 31.823 -0.088 0.000 1.045 30 V HN 0.680 nan 8.190 nan 0.000 0.432 31 T N -2.681 111.657 114.554 -0.360 0.000 3.014 31 T HA 0.020 4.370 4.350 0.000 0.000 0.263 31 T C 0.685 175.341 174.700 -0.074 0.000 1.078 31 T CA 1.220 62.976 62.100 -0.572 0.000 1.135 31 T CB -0.251 67.967 68.868 -1.083 0.000 0.895 31 T HN 0.779 nan 8.240 nan 0.000 0.480 32 D N 1.681 122.035 120.400 -0.076 0.000 2.508 32 D HA 0.212 4.852 4.640 0.000 0.000 0.224 32 D C -0.726 175.565 176.300 -0.016 0.000 1.171 32 D CA -0.168 53.826 54.000 -0.010 0.000 1.006 32 D CB -0.288 40.496 40.800 -0.026 0.000 1.073 32 D HN 0.359 nan 8.370 nan 0.000 0.513 33 L N 3.120 124.332 121.223 -0.019 0.000 2.309 33 L HA 0.338 4.678 4.340 0.000 0.000 0.282 33 L C -0.083 176.739 176.870 -0.079 0.000 1.036 33 L CA -0.663 54.116 54.840 -0.102 0.000 0.806 33 L CB 1.295 43.155 42.059 -0.333 0.000 1.220 33 L HN -0.001 nan 8.230 nan 0.000 0.429 34 K N 3.097 123.458 120.400 -0.066 0.000 2.221 34 K HA 0.372 4.692 4.320 0.000 0.000 0.258 34 K C 0.497 177.043 176.600 -0.089 0.000 0.944 34 K CA -0.336 55.909 56.287 -0.069 0.000 0.823 34 K CB 2.017 34.488 32.500 -0.048 0.000 1.113 34 K HN 0.702 nan 8.250 nan 0.000 0.431 35 A N 3.096 125.834 122.820 -0.137 0.000 1.903 35 A HA -0.255 4.065 4.320 0.000 0.000 0.219 35 A C 1.645 179.141 177.584 -0.147 0.000 1.191 35 A CA 1.989 53.908 52.037 -0.195 0.000 0.638 35 A CB -0.393 18.441 19.000 -0.277 0.000 0.823 35 A HN 0.792 nan 8.150 nan 0.000 0.451 36 E N -0.271 119.861 120.200 -0.114 0.000 2.130 36 E HA -0.153 4.197 4.350 0.000 0.000 0.196 36 E C 2.235 178.807 176.600 -0.046 0.000 0.998 36 E CA 1.330 57.680 56.400 -0.083 0.000 0.806 36 E CB -0.469 29.193 29.700 -0.064 0.000 0.738 36 E HN 0.566 nan 8.360 nan 0.000 0.459 37 S N -0.533 115.152 115.700 -0.025 0.000 2.382 37 S HA -0.126 4.344 4.470 0.000 0.000 0.228 37 S C 1.930 176.566 174.600 0.060 0.000 1.027 37 S CA 1.057 59.270 58.200 0.021 0.000 0.991 37 S CB -0.156 63.061 63.200 0.029 0.000 0.823 37 S HN 0.117 nan 8.310 nan 0.000 0.469 38 V N 1.325 121.269 119.914 0.049 0.000 2.244 38 V HA -0.072 4.048 4.120 0.000 0.000 0.244 38 V C 2.466 178.549 176.094 -0.018 0.000 1.042 38 V CA 1.748 64.107 62.300 0.099 0.000 1.006 38 V CB -0.860 31.033 31.823 0.118 0.000 0.641 38 V HN 0.549 nan 8.190 nan 0.000 0.446 39 V N 0.033 119.883 119.914 -0.107 0.000 2.720 39 V HA -0.160 3.960 4.120 0.000 0.000 0.256 39 V C 2.153 178.268 176.094 0.035 0.000 1.082 39 V CA 2.243 64.456 62.300 -0.145 0.000 1.101 39 V CB -0.087 31.613 31.823 -0.204 0.000 0.693 39 V HN 0.513 nan 8.190 nan 0.000 0.479 40 L N 0.131 121.362 121.223 0.014 0.000 2.162 40 L HA 0.128 4.468 4.340 0.000 0.000 0.205 40 L C 2.312 179.190 176.870 0.015 0.000 1.086 40 L CA 1.906 56.757 54.840 0.018 0.000 0.778 40 L CB -0.571 41.491 42.059 0.004 0.000 0.928 40 L HN 0.343 nan 8.230 nan 0.000 0.446 41 E N -1.233 118.966 120.200 -0.002 0.000 2.389 41 E HA -0.081 4.270 4.350 0.000 0.000 0.199 41 E C 1.949 178.304 176.600 -0.409 0.000 0.978 41 E CA 0.566 56.924 56.400 -0.070 0.000 0.912 41 E CB -0.338 29.430 29.700 0.115 0.000 0.907 41 E HN 0.697 nan 8.360 nan 0.000 0.494 42 H N 2.284 120.866 119.070 -0.814 0.000 2.368 42 H HA -0.145 4.411 4.556 0.000 0.000 0.292 42 H C 1.545 176.575 175.328 -0.496 0.000 1.117 42 H CA 1.686 57.009 56.048 -1.208 0.000 1.231 42 H CB -0.398 29.004 29.762 -0.600 0.000 1.359 42 H HN 0.053 nan 8.280 nan 0.000 0.490 43 R N 0.318 120.289 120.500 -0.880 0.000 2.193 43 R HA 0.056 4.396 4.340 0.000 0.000 0.213 43 R C 1.127 177.445 176.300 0.029 0.000 1.055 43 R CA 0.631 56.490 56.100 -0.402 0.000 0.995 43 R CB 0.136 30.174 30.300 -0.436 0.000 0.893 43 R HN 0.111 nan 8.270 nan 0.000 0.459 44 S N 1.622 117.314 115.700 -0.015 0.000 3.530 44 S HA 0.076 4.546 4.470 0.000 0.000 0.279 44 S C -0.505 174.250 174.600 0.259 0.000 1.280 44 S CA -0.723 57.540 58.200 0.105 0.000 0.946 44 S CB -0.333 62.897 63.200 0.050 0.000 1.501 44 S HN 0.189 nan 8.310 nan 0.000 0.498 45 Y N 0.933 121.422 120.300 0.315 0.000 2.392 45 Y HA 0.615 5.165 4.550 0.000 0.000 0.323 45 Y C 0.422 176.472 175.900 0.250 0.000 1.291 45 Y CA -1.953 56.350 58.100 0.338 0.000 1.345 45 Y CB -0.104 38.631 38.460 0.459 0.000 1.320 45 Y HN 0.288 nan 8.280 nan 0.000 0.518 46 C N 3.262 122.758 119.300 0.326 0.000 2.345 46 C HA 0.228 4.688 4.460 0.000 0.000 0.349 46 C C 1.859 176.922 174.990 0.122 0.000 1.130 46 C CA 0.571 59.681 59.018 0.155 0.000 1.574 46 C CB -1.561 26.294 27.740 0.192 0.000 2.108 46 C HN 1.059 nan 8.230 nan 0.000 0.516 47 S N 4.094 119.629 115.700 -0.276 0.000 2.368 47 S HA -0.093 4.378 4.470 0.000 0.000 0.224 47 S C 2.136 176.654 174.600 -0.136 0.000 1.029 47 S CA 1.721 59.671 58.200 -0.416 0.000 0.988 47 S CB -0.104 62.343 63.200 -1.255 0.000 0.838 47 S HN 1.021 nan 8.310 nan 0.000 0.462 48 A N 0.735 123.515 122.820 -0.066 0.000 2.024 48 A HA -0.009 4.311 4.320 0.000 0.000 0.220 48 A C 1.780 179.385 177.584 0.035 0.000 1.164 48 A CA 1.281 53.315 52.037 -0.006 0.000 0.643 48 A CB -0.228 18.785 19.000 0.021 0.000 0.806 48 A HN 0.570 nan 8.150 nan 0.000 0.451 49 K N -0.778 119.674 120.400 0.087 0.000 2.726 49 K HA 0.413 4.733 4.320 0.000 0.000 0.209 49 K C 0.867 177.571 176.600 0.174 0.000 1.082 49 K CA 0.378 56.740 56.287 0.126 0.000 1.081 49 K CB 0.547 33.155 32.500 0.180 0.000 0.830 49 K HN 0.332 nan 8.250 nan 0.000 0.470 50 A N 0.731 123.649 122.820 0.163 0.000 2.235 50 A HA -0.013 4.307 4.320 0.000 0.000 0.208 50 A C 1.744 179.420 177.584 0.152 0.000 1.172 50 A CA 0.754 52.934 52.037 0.238 0.000 0.786 50 A CB -0.054 19.011 19.000 0.109 0.000 0.804 50 A HN 0.230 nan 8.150 nan 0.000 0.479 51 R N -0.181 120.362 120.500 0.071 0.000 2.397 51 R HA 0.104 4.444 4.340 0.000 0.000 0.241 51 R C -0.803 175.494 176.300 -0.005 0.000 0.914 51 R CA -0.116 56.003 56.100 0.032 0.000 1.071 51 R CB 0.389 30.694 30.300 0.008 0.000 1.116 51 R HN 0.384 nan 8.270 nan 0.000 0.524 52 D N 0.983 121.362 120.400 -0.035 0.000 2.225 52 D HA 0.190 4.830 4.640 0.000 0.000 0.249 52 D C -0.169 175.953 176.300 -0.297 0.000 1.052 52 D CA -0.134 53.774 54.000 -0.154 0.000 0.909 52 D CB 1.307 42.003 40.800 -0.173 0.000 1.186 52 D HN -0.103 nan 8.370 nan 0.000 0.431 53 R N 0.985 121.306 120.500 -0.299 0.000 2.338 53 R HA 0.298 4.638 4.340 0.000 0.000 0.317 53 R C 0.321 176.421 176.300 -0.333 0.000 0.968 53 R CA -0.631 55.314 56.100 -0.258 0.000 0.849 53 R CB 1.457 31.689 30.300 -0.113 0.000 1.128 53 R HN 0.484 nan 8.270 nan 0.000 0.448 54 H N 1.492 120.596 119.070 0.057 0.000 2.652 54 H HA 0.099 4.655 4.556 0.000 0.000 0.274 54 H C -0.537 174.855 175.328 0.106 0.000 1.021 54 H CA 0.142 56.226 56.048 0.059 0.000 1.187 54 H CB 0.473 30.269 29.762 0.055 0.000 1.505 54 H HN 0.337 nan 8.280 nan 0.000 0.530 55 F N 0.985 120.940 119.950 0.007 0.000 2.482 55 F HA 0.545 5.072 4.527 0.000 0.000 0.331 55 F C 0.783 176.560 175.800 -0.038 0.000 1.115 55 F CA -0.830 57.159 58.000 -0.017 0.000 0.955 55 F CB 1.297 40.269 39.000 -0.046 0.000 1.136 55 F HN -0.070 nan 8.300 nan 0.000 0.452 56 A N 4.180 126.581 122.820 -0.697 0.000 1.975 56 A HA 0.317 4.637 4.320 0.000 0.000 0.215 56 A C 1.325 178.607 177.584 -0.504 0.000 1.170 56 A CA 0.821 52.567 52.037 -0.486 0.000 0.656 56 A CB -1.087 17.696 19.000 -0.361 0.000 0.821 56 A HN 0.856 nan 8.150 nan 0.000 0.449 57 G N -0.511 107.725 108.800 -0.939 0.000 2.621 57 G HA2 0.401 4.361 3.960 0.000 0.000 0.271 57 G HA3 0.401 4.361 3.960 0.000 0.000 0.271 57 G C -0.961 173.983 174.900 0.073 0.000 1.236 57 G CA -0.314 44.595 45.100 -0.318 0.000 0.958 57 G HN 0.197 nan 8.290 nan 0.000 0.512 58 D N -1.366 119.123 120.400 0.149 0.000 2.399 58 D HA 0.333 4.973 4.640 0.000 0.000 0.241 58 D C 0.011 176.443 176.300 0.220 0.000 1.133 58 D CA 0.352 54.444 54.000 0.153 0.000 0.890 58 D CB 1.710 42.583 40.800 0.121 0.000 1.201 58 D HN 0.264 nan 8.370 nan 0.000 0.432 59 V N 3.463 123.455 119.914 0.130 0.000 2.567 59 V HA 0.459 4.579 4.120 0.000 0.000 0.298 59 V C -1.731 174.439 176.094 0.126 0.000 1.047 59 V CA -0.864 61.472 62.300 0.061 0.000 0.880 59 V CB 1.465 33.231 31.823 -0.095 0.000 1.009 59 V HN 0.358 nan 8.190 nan 0.000 0.429 60 L N 6.644 127.922 121.223 0.092 0.000 2.295 60 L HA 0.996 5.336 4.340 0.000 0.000 0.285 60 L C 0.383 177.263 176.870 0.016 0.000 1.035 60 L CA 0.524 55.380 54.840 0.027 0.000 0.806 60 L CB 1.470 43.465 42.059 -0.108 0.000 1.214 60 L HN 0.857 nan 8.230 nan 0.000 0.426 61 G N 3.615 112.355 108.800 -0.100 0.000 2.544 61 G HA2 0.445 4.405 3.960 0.000 0.000 0.313 61 G HA3 0.445 4.405 3.960 0.000 0.000 0.313 61 G C -1.623 173.020 174.900 -0.427 0.000 1.316 61 G CA -0.301 44.635 45.100 -0.274 0.000 0.944 61 G HN 0.458 nan 8.290 nan 0.000 0.489 62 Y N 0.941 121.097 120.300 -0.240 0.000 2.310 62 Y HA 0.507 5.057 4.550 0.000 0.000 0.326 62 Y C 0.432 176.010 175.900 -0.537 0.000 1.151 62 Y CA -0.373 57.526 58.100 -0.337 0.000 1.195 62 Y CB 2.172 40.466 38.460 -0.277 0.000 1.210 62 Y HN 0.298 nan 8.280 nan 0.000 0.483 63 V N 2.290 121.930 119.914 -0.456 0.000 2.638 63 V HA 0.519 4.639 4.120 0.000 0.000 0.306 63 V C -0.406 175.182 176.094 -0.845 0.000 1.052 63 V CA -0.920 60.968 62.300 -0.686 0.000 0.885 63 V CB 1.998 33.350 31.823 -0.785 0.000 0.999 63 V HN 0.862 nan 8.190 nan 0.000 0.424 64 T N 1.749 115.752 114.554 -0.918 0.000 2.887 64 T HA 0.551 4.902 4.350 0.000 0.000 0.288 64 T C -2.333 171.893 174.700 -0.788 0.000 1.021 64 T CA -2.228 59.182 62.100 -1.149 0.000 1.000 64 T CB 2.461 70.149 68.868 -1.967 0.000 1.034 64 T HN 0.352 nan 8.240 nan 0.000 0.467 65 P HA 0.070 nan 4.420 nan 0.000 0.223 65 P C 0.686 178.050 177.300 0.107 0.000 1.151 65 P CA 0.567 63.730 63.100 0.105 0.000 0.787 65 P CB -0.160 31.712 31.700 0.288 0.000 0.788 66 W N -2.115 119.263 121.300 0.129 0.000 3.345 66 W HA 0.329 4.990 4.660 0.000 0.000 0.282 66 W C -0.060 176.512 176.519 0.088 0.000 1.302 66 W CA -0.113 57.291 57.345 0.099 0.000 1.724 66 W CB -1.077 28.436 29.460 0.088 0.000 1.104 66 W HN -0.209 nan 8.180 nan 0.000 0.694 67 N N 0.903 119.580 118.700 -0.038 0.000 2.651 67 N HA -0.047 4.694 4.740 0.000 0.000 0.277 67 N C 0.981 176.513 175.510 0.036 0.000 1.787 67 N CA 0.577 53.651 53.050 0.040 0.000 0.818 67 N CB 0.620 39.097 38.487 -0.015 0.000 1.316 67 N HN 0.157 nan 8.380 nan 0.000 0.503 68 S N -0.955 114.817 115.700 0.120 0.000 2.512 68 S HA -0.237 4.233 4.470 0.000 0.000 0.253 68 S C 1.653 176.397 174.600 0.240 0.000 0.984 68 S CA 1.019 59.354 58.200 0.226 0.000 0.962 68 S CB -0.361 62.892 63.200 0.088 0.000 0.747 68 S HN 0.500 nan 8.310 nan 0.000 0.525 69 H N 1.729 120.850 119.070 0.086 0.000 2.489 69 H HA 0.122 4.678 4.556 0.000 0.000 0.293 69 H C 2.061 177.432 175.328 0.073 0.000 1.066 69 H CA 1.060 57.162 56.048 0.090 0.000 1.305 69 H CB -0.934 28.888 29.762 0.099 0.000 1.386 69 H HN 0.438 nan 8.280 nan 0.000 0.551 70 G N -0.854 107.915 108.800 -0.052 0.000 2.422 70 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 70 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 70 G C 1.264 176.045 174.900 -0.197 0.000 1.146 70 G CA 0.832 45.801 45.100 -0.218 0.000 0.769 70 G HN 0.476 nan 8.290 nan 0.000 0.547 71 Y N 1.268 121.448 120.300 -0.201 0.000 2.224 71 Y HA -0.089 4.461 4.550 0.000 0.000 0.289 71 Y C 2.689 178.697 175.900 0.181 0.000 1.146 71 Y CA 1.402 59.419 58.100 -0.138 0.000 1.182 71 Y CB 0.042 38.198 38.460 -0.506 0.000 0.983 71 Y HN 0.159 nan 8.280 nan 0.000 0.524 72 D N -0.607 119.904 120.400 0.185 0.000 2.123 72 D HA -0.136 4.504 4.640 0.000 0.000 0.200 72 D C 2.378 178.656 176.300 -0.038 0.000 0.976 72 D CA 1.174 55.240 54.000 0.110 0.000 0.831 72 D CB -0.467 40.405 40.800 0.120 0.000 0.974 72 D HN 0.154 nan 8.370 nan 0.000 0.469 73 V N 1.532 121.328 119.914 -0.196 0.000 2.282 73 V HA -0.268 3.852 4.120 0.000 0.000 0.249 73 V C 2.531 178.542 176.094 -0.137 0.000 1.057 73 V CA 2.095 64.250 62.300 -0.242 0.000 1.032 73 V CB -0.882 30.726 31.823 -0.359 0.000 0.645 73 V HN 0.239 nan 8.190 nan 0.000 0.447 74 T N -0.691 113.812 114.554 -0.084 0.000 2.803 74 T HA -0.225 4.125 4.350 0.000 0.000 0.269 74 T C 1.877 176.549 174.700 -0.047 0.000 1.052 74 T CA 1.469 63.523 62.100 -0.076 0.000 1.136 74 T CB -0.212 68.686 68.868 0.049 0.000 0.864 74 T HN 0.494 nan 8.240 nan 0.000 0.467 75 K N 0.306 120.707 120.400 0.001 0.000 2.155 75 K HA 0.055 4.375 4.320 0.000 0.000 0.203 75 K C 2.282 178.812 176.600 -0.116 0.000 1.052 75 K CA 0.652 56.921 56.287 -0.031 0.000 0.948 75 K CB -0.110 32.419 32.500 0.049 0.000 0.728 75 K HN 0.168 nan 8.250 nan 0.000 0.448 76 V N 0.261 120.028 119.914 -0.245 0.000 2.407 76 V HA -0.126 3.994 4.120 0.000 0.000 0.245 76 V C 1.209 176.950 176.094 -0.588 0.000 1.041 76 V CA 1.500 63.491 62.300 -0.515 0.000 1.040 76 V CB -0.212 31.096 31.823 -0.859 0.000 0.671 76 V HN 0.150 nan 8.190 nan 0.000 0.455 77 F N 0.540 120.411 119.950 -0.131 0.000 2.639 77 F HA 0.401 4.928 4.527 0.000 0.000 0.302 77 F C 2.004 177.896 175.800 0.152 0.000 1.097 77 F CA 0.152 58.137 58.000 -0.024 0.000 1.294 77 F CB -0.758 38.190 39.000 -0.086 0.000 1.027 77 F HN 0.097 nan 8.300 nan 0.000 0.550 78 G N -0.006 108.912 108.800 0.197 0.000 2.507 78 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 78 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 78 G C 1.788 176.815 174.900 0.212 0.000 1.119 78 G CA 1.403 46.619 45.100 0.194 0.000 0.751 78 G HN 0.354 nan 8.290 nan 0.000 0.574 79 S N 0.048 115.830 115.700 0.137 0.000 2.474 79 S HA -0.011 4.459 4.470 0.000 0.000 0.235 79 S C 1.982 176.616 174.600 0.056 0.000 0.997 79 S CA 0.926 59.171 58.200 0.074 0.000 0.949 79 S CB -0.037 63.188 63.200 0.041 0.000 0.766 79 S HN 0.481 nan 8.310 nan 0.000 0.517 80 K N -0.018 120.432 120.400 0.083 0.000 2.459 80 K HA 0.153 4.473 4.320 0.000 0.000 0.193 80 K C -0.513 175.883 176.600 -0.339 0.000 1.030 80 K CA 0.342 56.562 56.287 -0.111 0.000 1.026 80 K CB 0.146 32.563 32.500 -0.138 0.000 0.809 80 K HN 0.264 nan 8.250 nan 0.000 0.504 81 F N -0.404 119.564 119.950 0.029 0.000 2.492 81 F HA 0.106 4.633 4.527 0.000 0.000 0.327 81 F C 1.630 177.410 175.800 -0.034 0.000 1.079 81 F CA -0.741 57.258 58.000 -0.001 0.000 0.967 81 F CB 1.740 40.725 39.000 -0.024 0.000 1.169 81 F HN -0.114 nan 8.300 nan 0.000 0.472 82 T N -1.977 112.652 114.554 0.125 0.000 3.034 82 T HA 0.256 4.606 4.350 0.000 0.000 0.248 82 T C 0.222 174.938 174.700 0.027 0.000 1.040 82 T CA 0.248 62.363 62.100 0.025 0.000 1.107 82 T CB 0.095 68.978 68.868 0.026 0.000 0.932 82 T HN 0.480 nan 8.240 nan 0.000 0.474 83 Q N 0.147 119.999 119.800 0.087 0.000 2.331 83 Q HA 0.667 5.007 4.340 0.000 0.000 0.272 83 Q C -1.633 174.342 176.000 -0.040 0.000 1.062 83 Q CA -0.639 55.185 55.803 0.036 0.000 0.806 83 Q CB 2.593 31.344 28.738 0.023 0.000 1.312 83 Q HN 0.200 nan 8.270 nan 0.000 0.431 84 I N 1.210 121.704 120.570 -0.127 0.000 2.465 84 I HA 0.453 4.623 4.170 0.000 0.000 0.291 84 I C -0.704 175.257 176.117 -0.259 0.000 1.014 84 I CA -0.437 60.714 61.300 -0.248 0.000 1.093 84 I CB 1.916 39.762 38.000 -0.258 0.000 1.267 84 I HN 0.566 nan 8.210 nan 0.000 0.431 85 S N 8.709 124.203 115.700 -0.344 0.000 2.667 85 S HA 0.564 5.034 4.470 0.000 0.000 0.304 85 S C -2.649 171.750 174.600 -0.336 0.000 1.135 85 S CA -1.342 56.669 58.200 -0.315 0.000 1.125 85 S CB 1.013 64.013 63.200 -0.334 0.000 0.996 85 S HN 0.321 nan 8.310 nan 0.000 0.474 86 P HA 0.172 nan 4.420 nan 0.000 0.280 86 P C -0.559 176.238 177.300 -0.838 0.000 1.244 86 P CA -0.419 62.052 63.100 -1.048 0.000 0.784 86 P CB 1.035 31.514 31.700 -2.035 0.000 0.913 87 V N 4.759 124.257 119.914 -0.693 0.000 2.222 87 V HA 0.115 4.235 4.120 0.000 0.000 0.253 87 V C 0.474 176.542 176.094 -0.044 0.000 1.210 87 V CA 0.156 62.317 62.300 -0.232 0.000 1.079 87 V CB -0.896 30.870 31.823 -0.095 0.000 1.265 87 V HN 0.707 nan 8.190 nan 0.000 0.494 88 W N 2.151 123.483 121.300 0.054 0.000 3.283 88 W HA 0.386 5.046 4.660 0.000 0.000 0.235 88 W C 0.401 176.972 176.519 0.086 0.000 1.123 88 W CA -0.395 56.981 57.345 0.052 0.000 1.534 88 W CB 0.091 29.554 29.460 0.005 0.000 0.839 88 W HN 0.292 nan 8.180 nan 0.000 0.734 89 L N 1.894 123.335 121.223 0.363 0.000 2.379 89 L HA 0.478 4.818 4.340 0.000 0.000 0.269 89 L C -0.432 176.573 176.870 0.224 0.000 1.084 89 L CA -0.380 54.628 54.840 0.280 0.000 0.802 89 L CB 0.432 42.674 42.059 0.305 0.000 1.175 89 L HN -0.316 nan 8.230 nan 0.000 0.448 90 Q N 1.471 121.381 119.800 0.184 0.000 2.389 90 Q HA 0.580 4.920 4.340 0.000 0.000 0.277 90 Q C -1.454 174.603 176.000 0.095 0.000 1.082 90 Q CA -0.517 55.381 55.803 0.158 0.000 0.810 90 Q CB 2.889 31.732 28.738 0.175 0.000 1.374 90 Q HN 0.367 nan 8.270 nan 0.000 0.422 91 L N 1.597 122.840 121.223 0.034 0.000 2.272 91 L HA 0.539 4.879 4.340 0.000 0.000 0.289 91 L C -1.330 175.628 176.870 0.147 0.000 1.032 91 L CA 0.085 54.886 54.840 -0.065 0.000 0.810 91 L CB 0.723 42.481 42.059 -0.502 0.000 1.205 91 L HN 0.470 nan 8.230 nan 0.000 0.422 92 K N 4.686 125.159 120.400 0.123 0.000 2.259 92 K HA 0.510 4.830 4.320 0.000 0.000 0.252 92 K C -0.736 175.807 176.600 -0.096 0.000 0.936 92 K CA -0.912 55.401 56.287 0.044 0.000 0.810 92 K CB 2.183 34.685 32.500 0.003 0.000 1.143 92 K HN 0.395 nan 8.250 nan 0.000 0.427 93 R N 2.794 123.001 120.500 -0.489 0.000 2.233 93 R HA 0.165 4.505 4.340 0.000 0.000 0.334 93 R C 0.130 176.115 176.300 -0.525 0.000 1.037 93 R CA -0.260 55.443 56.100 -0.661 0.000 0.920 93 R CB 0.521 30.085 30.300 -1.227 0.000 1.137 93 R HN 0.560 nan 8.270 nan 0.000 0.492 94 R N 1.358 121.618 120.500 -0.399 0.000 2.119 94 R HA 0.191 4.531 4.340 0.000 0.000 0.222 94 R C 0.710 176.830 176.300 -0.300 0.000 1.088 94 R CA 1.051 56.980 56.100 -0.286 0.000 0.984 94 R CB 0.344 30.526 30.300 -0.197 0.000 0.884 94 R HN 0.756 nan 8.270 nan 0.000 0.447 95 G N -1.501 107.066 108.800 -0.389 0.000 2.506 95 G HA2 0.314 4.274 3.960 0.000 0.000 0.292 95 G HA3 0.314 4.274 3.960 0.000 0.000 0.292 95 G C -1.464 173.199 174.900 -0.395 0.000 1.425 95 G CA -1.114 43.790 45.100 -0.326 0.000 0.788 95 G HN -0.003 nan 8.290 nan 0.000 0.490 96 R N 0.407 120.738 120.500 -0.282 0.000 2.485 96 R HA 0.194 4.534 4.340 0.000 0.000 0.304 96 R C 0.778 176.916 176.300 -0.269 0.000 0.934 96 R CA 1.357 57.307 56.100 -0.250 0.000 1.102 96 R CB -0.126 30.084 30.300 -0.150 0.000 0.906 96 R HN 0.816 nan 8.270 nan 0.000 0.407 97 E N 1.840 121.850 120.200 -0.315 0.000 2.971 97 E HA -0.275 4.075 4.350 0.000 0.000 0.278 97 E C -0.972 175.432 176.600 -0.326 0.000 1.009 97 E CA 1.000 57.267 56.400 -0.223 0.000 0.862 97 E CB -0.330 29.325 29.700 -0.075 0.000 1.436 97 E HN 0.522 nan 8.360 nan 0.000 0.434 98 M N 0.770 119.994 119.600 -0.626 0.000 2.053 98 M HA 0.405 4.885 4.480 0.000 0.000 0.297 98 M C -0.966 174.895 176.300 -0.731 0.000 0.921 98 M CA -0.371 54.641 55.300 -0.480 0.000 0.918 98 M CB 1.005 33.424 32.600 -0.302 0.000 1.499 98 M HN -0.063 nan 8.290 nan 0.000 0.422 99 F N 0.998 120.887 119.950 -0.101 0.000 2.522 99 F HA 0.610 5.137 4.527 0.000 0.000 0.324 99 F C 0.093 175.847 175.800 -0.076 0.000 1.077 99 F CA -0.750 57.184 58.000 -0.110 0.000 0.944 99 F CB 1.643 40.594 39.000 -0.082 0.000 1.175 99 F HN 0.426 nan 8.300 nan 0.000 0.468 100 E N 1.355 121.620 120.200 0.110 0.000 2.290 100 E HA 0.518 4.868 4.350 0.000 0.000 0.274 100 E C -1.979 174.662 176.600 0.069 0.000 0.889 100 E CA -0.637 55.802 56.400 0.065 0.000 0.760 100 E CB 2.227 31.939 29.700 0.020 0.000 1.206 100 E HN 0.431 nan 8.360 nan 0.000 0.419 101 V N 4.346 124.305 119.914 0.075 0.000 2.368 101 V HA 0.244 4.364 4.120 0.000 0.000 0.266 101 V C 0.450 176.615 176.094 0.119 0.000 1.045 101 V CA -0.158 62.195 62.300 0.089 0.000 0.899 101 V CB 0.705 32.594 31.823 0.111 0.000 1.006 101 V HN 0.783 nan 8.190 nan 0.000 0.470 102 T N 1.151 115.782 114.554 0.128 0.000 2.944 102 T HA 0.697 5.047 4.350 0.000 0.000 0.284 102 T C 0.980 175.785 174.700 0.175 0.000 1.010 102 T CA 0.111 62.302 62.100 0.152 0.000 1.025 102 T CB 1.731 70.685 68.868 0.144 0.000 1.079 102 T HN 1.479 nan 8.240 nan 0.000 0.516 103 G N 0.247 109.162 108.800 0.191 0.000 2.175 103 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 103 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 103 G C 0.757 175.531 174.900 -0.210 0.000 0.982 103 G CA 0.166 45.269 45.100 0.005 0.000 0.641 103 G HN 0.789 nan 8.290 nan 0.000 0.527 104 L N 0.753 121.989 121.223 0.022 0.000 2.349 104 L HA -0.078 4.262 4.340 0.000 0.000 0.220 104 L C 2.525 179.336 176.870 -0.099 0.000 1.130 104 L CA 1.989 56.846 54.840 0.029 0.000 0.791 104 L CB -0.539 41.590 42.059 0.116 0.000 0.918 104 L HN 0.733 nan 8.230 nan 0.000 0.444 105 H N -3.320 115.743 119.070 -0.011 0.000 2.546 105 H HA -0.042 4.514 4.556 0.000 0.000 0.277 105 H C 1.224 176.466 175.328 -0.143 0.000 1.004 105 H CA 0.774 56.791 56.048 -0.053 0.000 1.231 105 H CB -0.317 29.434 29.762 -0.018 0.000 1.382 105 H HN 0.221 nan 8.280 nan 0.000 0.580 106 D N 0.883 120.871 120.400 -0.688 0.000 2.367 106 D HA 0.002 4.642 4.640 0.000 0.000 0.207 106 D C 0.509 176.074 176.300 -1.225 0.000 1.034 106 D CA 0.436 53.998 54.000 -0.731 0.000 0.861 106 D CB 0.373 40.772 40.800 -0.668 0.000 0.943 106 D HN 0.390 nan 8.370 nan 0.000 0.515 107 V N 0.680 119.968 119.914 -1.042 0.000 2.540 107 V HA 0.119 4.239 4.120 0.000 0.000 0.297 107 V C -0.030 175.717 176.094 -0.578 0.000 1.024 107 V CA -0.183 61.387 62.300 -1.216 0.000 1.105 107 V CB 1.135 32.855 31.823 -0.173 0.000 0.938 107 V HN -0.142 nan 8.190 nan 0.000 0.482 108 D N 4.587 124.754 120.400 -0.388 0.000 2.473 108 D HA 0.242 4.882 4.640 0.000 0.000 0.226 108 D C 0.911 177.377 176.300 0.277 0.000 1.089 108 D CA -0.291 53.735 54.000 0.044 0.000 0.883 108 D CB 1.690 42.591 40.800 0.168 0.000 1.029 108 D HN 0.740 nan 8.370 nan 0.000 0.517 109 Q N 2.115 122.016 119.800 0.168 0.000 2.170 109 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 109 Q C 1.757 177.863 176.000 0.176 0.000 0.976 109 Q CA 1.084 56.998 55.803 0.186 0.000 0.858 109 Q CB -0.031 28.777 28.738 0.115 0.000 0.907 109 Q HN 0.633 nan 8.270 nan 0.000 0.433 110 G N -0.451 108.448 108.800 0.164 0.000 2.408 110 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 110 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 110 G C 1.171 176.189 174.900 0.196 0.000 1.150 110 G CA 0.507 45.693 45.100 0.142 0.000 0.776 110 G HN 0.446 nan 8.290 nan 0.000 0.542 111 W N 1.154 122.517 121.300 0.105 0.000 2.381 111 W HA 0.036 4.696 4.660 0.000 0.000 0.301 111 W C 2.567 179.179 176.519 0.155 0.000 1.205 111 W CA 1.382 58.817 57.345 0.150 0.000 1.285 111 W CB -0.141 29.471 29.460 0.254 0.000 1.133 111 W HN 0.145 nan 8.180 nan 0.000 0.521 112 M N 0.121 119.767 119.600 0.076 0.000 2.117 112 M HA -0.199 4.281 4.480 0.000 0.000 0.262 112 M C 2.391 178.591 176.300 -0.167 0.000 1.065 112 M CA 1.595 56.803 55.300 -0.154 0.000 1.114 112 M CB -0.727 31.967 32.600 0.157 0.000 1.361 112 M HN -0.122 nan 8.290 nan 0.000 0.408 113 R N 0.823 121.292 120.500 -0.053 0.000 2.096 113 R HA -0.100 4.240 4.340 0.000 0.000 0.235 113 R C 2.007 178.238 176.300 -0.116 0.000 1.127 113 R CA 1.869 57.930 56.100 -0.066 0.000 0.968 113 R CB -0.489 29.803 30.300 -0.012 0.000 0.861 113 R HN 0.396 nan 8.270 nan 0.000 0.440 114 A N 0.585 123.337 122.820 -0.115 0.000 1.841 114 A HA -0.131 4.189 4.320 0.000 0.000 0.214 114 A C 2.283 179.765 177.584 -0.170 0.000 1.195 114 A CA 1.946 53.920 52.037 -0.106 0.000 0.611 114 A CB -1.050 17.936 19.000 -0.023 0.000 0.835 114 A HN 0.284 nan 8.150 nan 0.000 0.443 115 V N -1.798 117.913 119.914 -0.339 0.000 2.594 115 V HA -0.191 3.929 4.120 0.000 0.000 0.253 115 V C 2.061 178.017 176.094 -0.231 0.000 1.069 115 V CA 2.219 64.318 62.300 -0.335 0.000 1.082 115 V CB -0.904 30.546 31.823 -0.622 0.000 0.680 115 V HN 0.512 nan 8.190 nan 0.000 0.469 116 R N 0.132 120.496 120.500 -0.227 0.000 2.161 116 R HA 0.044 4.384 4.340 0.000 0.000 0.213 116 R C 2.417 178.620 176.300 -0.161 0.000 1.055 116 R CA 1.046 57.045 56.100 -0.168 0.000 0.996 116 R CB -0.251 29.961 30.300 -0.147 0.000 0.901 116 R HN 0.603 nan 8.270 nan 0.000 0.456 117 K N 0.362 120.638 120.400 -0.208 0.000 2.009 117 K HA -0.152 4.168 4.320 0.000 0.000 0.210 117 K C 1.148 177.527 176.600 -0.368 0.000 1.049 117 K CA 1.354 57.453 56.287 -0.313 0.000 0.929 117 K CB 0.059 32.300 32.500 -0.431 0.000 0.714 117 K HN 0.259 nan 8.250 nan 0.000 0.440 118 H N -1.429 117.597 119.070 -0.073 0.000 2.524 118 H HA 0.285 4.841 4.556 0.000 0.000 0.280 118 H C -0.620 174.673 175.328 -0.060 0.000 1.018 118 H CA 0.536 56.547 56.048 -0.061 0.000 1.165 118 H CB 0.767 30.493 29.762 -0.060 0.000 1.411 118 H HN 0.181 nan 8.280 nan 0.000 0.569 119 A N 1.468 124.282 122.820 -0.008 0.000 3.158 119 A HA 0.227 4.547 4.320 0.000 0.000 0.302 119 A C -0.223 177.325 177.584 -0.059 0.000 1.162 119 A CA -0.791 51.234 52.037 -0.020 0.000 0.824 119 A CB 0.678 19.669 19.000 -0.014 0.000 1.322 119 A HN -0.116 nan 8.150 nan 0.000 0.510 120 K N 0.058 120.423 120.400 -0.059 0.000 2.319 120 K HA 0.488 4.808 4.320 0.000 0.000 0.265 120 K C 1.398 177.945 176.600 -0.088 0.000 1.000 120 K CA 1.022 57.265 56.287 -0.072 0.000 0.943 120 K CB 0.855 33.319 32.500 -0.061 0.000 0.950 120 K HN 1.565 nan 8.250 nan 0.000 0.485 121 G N 0.490 109.224 108.800 -0.111 0.000 2.253 121 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 121 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 121 G C -0.019 174.691 174.900 -0.317 0.000 0.998 121 G CA 0.203 45.188 45.100 -0.192 0.000 0.621 121 G HN 0.470 nan 8.290 nan 0.000 0.524 122 L N 2.422 123.535 121.223 -0.184 0.000 2.462 122 L HA 0.509 4.850 4.340 0.000 0.000 0.272 122 L C 0.477 177.283 176.870 -0.106 0.000 1.166 122 L CA -0.158 54.591 54.840 -0.152 0.000 0.880 122 L CB -0.069 41.935 42.059 -0.092 0.000 1.142 122 L HN 0.348 nan 8.230 nan 0.000 0.473 123 H N 5.625 124.668 119.070 -0.045 0.000 2.517 123 H HA 0.398 4.954 4.556 0.000 0.000 0.317 123 H C -0.413 174.864 175.328 -0.085 0.000 1.080 123 H CA -0.723 55.292 56.048 -0.055 0.000 1.301 123 H CB 1.020 30.756 29.762 -0.042 0.000 1.425 123 H HN 0.542 nan 8.280 nan 0.000 0.471 124 I N 5.043 125.640 120.570 0.044 0.000 2.291 124 I HA 0.073 4.243 4.170 0.000 0.000 0.290 124 I C -0.143 175.914 176.117 -0.100 0.000 1.050 124 I CA -0.646 60.624 61.300 -0.049 0.000 1.245 124 I CB 0.695 38.684 38.000 -0.019 0.000 1.405 124 I HN 0.368 nan 8.210 nan 0.000 0.478 125 V N 5.020 124.838 119.914 -0.159 0.000 2.250 125 V HA 0.465 4.585 4.120 0.000 0.000 0.268 125 V C -2.677 173.273 176.094 -0.240 0.000 1.043 125 V CA -2.517 59.658 62.300 -0.209 0.000 0.814 125 V CB 0.205 31.956 31.823 -0.121 0.000 1.072 125 V HN 0.410 nan 8.190 nan 0.000 0.451 126 P HA 0.107 nan 4.420 nan 0.000 0.265 126 P C -0.088 177.225 177.300 0.021 0.000 1.187 126 P CA 0.074 62.984 63.100 -0.317 0.000 0.766 126 P CB 0.465 31.823 31.700 -0.571 0.000 0.820 127 R N 2.634 123.176 120.500 0.069 0.000 2.442 127 R HA 0.273 4.613 4.340 0.000 0.000 0.291 127 R C -0.792 175.649 176.300 0.236 0.000 1.069 127 R CA -0.452 55.773 56.100 0.209 0.000 1.022 127 R CB -0.063 30.386 30.300 0.248 0.000 0.976 127 R HN 0.343 nan 8.270 nan 0.000 0.443 128 L N 6.742 128.111 121.223 0.245 0.000 2.295 128 L HA 0.309 4.649 4.340 0.000 0.000 0.281 128 L C -1.245 175.762 176.870 0.227 0.000 1.018 128 L CA -0.376 54.574 54.840 0.183 0.000 0.841 128 L CB 1.351 43.417 42.059 0.013 0.000 1.218 128 L HN 0.491 nan 8.230 nan 0.000 0.424 129 L N 5.524 126.883 121.223 0.226 0.000 2.275 129 L HA 0.434 4.775 4.340 0.000 0.000 0.288 129 L C -0.904 176.157 176.870 0.319 0.000 1.046 129 L CA -0.201 54.795 54.840 0.259 0.000 0.805 129 L CB 0.952 43.136 42.059 0.208 0.000 1.193 129 L HN 0.498 nan 8.230 nan 0.000 0.426 130 F N 4.368 124.311 119.950 -0.011 0.000 2.471 130 F HA 0.208 4.736 4.527 0.000 0.000 0.365 130 F C 0.751 176.605 175.800 0.090 0.000 1.095 130 F CA -0.142 57.803 58.000 -0.091 0.000 1.174 130 F CB 0.786 39.501 39.000 -0.476 0.000 1.105 130 F HN 0.558 nan 8.300 nan 0.000 0.535 131 E N 2.614 123.053 120.200 0.398 0.000 2.266 131 E HA 0.207 4.557 4.350 0.000 0.000 0.268 131 E C -0.644 176.194 176.600 0.396 0.000 0.879 131 E CA -0.590 56.018 56.400 0.347 0.000 0.762 131 E CB 1.228 31.068 29.700 0.233 0.000 1.199 131 E HN 0.617 nan 8.360 nan 0.000 0.422 132 D N 1.376 121.950 120.400 0.289 0.000 3.046 132 D HA -0.192 4.448 4.640 0.000 0.000 0.210 132 D C -0.953 175.468 176.300 0.203 0.000 1.124 132 D CA 0.846 54.963 54.000 0.194 0.000 0.986 132 D CB -1.237 39.620 40.800 0.095 0.000 1.118 132 D HN 0.368 nan 8.370 nan 0.000 0.416 133 W N 1.177 122.505 121.300 0.046 0.000 2.112 133 W HA 0.371 5.031 4.660 0.000 0.000 0.349 133 W C 1.600 178.164 176.519 0.076 0.000 1.289 133 W CA 0.401 57.724 57.345 -0.036 0.000 1.256 133 W CB 0.398 29.717 29.460 -0.235 0.000 1.148 133 W HN -0.040 nan 8.180 nan 0.000 0.590 134 T N -1.334 113.367 114.554 0.245 0.000 2.910 134 T HA 0.202 4.552 4.350 0.000 0.000 0.287 134 T C 0.364 175.297 174.700 0.388 0.000 1.050 134 T CA -0.606 61.653 62.100 0.265 0.000 1.011 134 T CB 0.993 69.940 68.868 0.131 0.000 1.195 134 T HN 0.439 nan 8.240 nan 0.000 0.540 135 Y N 0.918 121.364 120.300 0.243 0.000 2.114 135 Y HA -0.162 4.388 4.550 0.000 0.000 0.282 135 Y C 2.013 178.051 175.900 0.231 0.000 1.165 135 Y CA 2.188 60.432 58.100 0.240 0.000 1.148 135 Y CB -0.567 37.971 38.460 0.129 0.000 0.972 135 Y HN 0.725 nan 8.280 nan 0.000 0.504 136 D N -0.263 120.187 120.400 0.084 0.000 2.183 136 D HA -0.162 4.478 4.640 0.000 0.000 0.203 136 D C 1.646 177.927 176.300 -0.031 0.000 0.969 136 D CA 1.269 55.249 54.000 -0.033 0.000 0.842 136 D CB -0.152 40.665 40.800 0.029 0.000 0.957 136 D HN 0.511 nan 8.370 nan 0.000 0.484 137 D N 0.395 120.787 120.400 -0.014 0.000 2.087 137 D HA -0.148 4.492 4.640 0.000 0.000 0.192 137 D C 2.044 178.393 176.300 0.081 0.000 0.993 137 D CA 0.803 54.724 54.000 -0.133 0.000 0.828 137 D CB -0.388 40.194 40.800 -0.363 0.000 0.968 137 D HN 0.186 nan 8.370 nan 0.000 0.448 138 F N 1.227 121.383 119.950 0.343 0.000 2.126 138 F HA -0.117 4.410 4.527 0.000 0.000 0.299 138 F C 2.646 178.479 175.800 0.054 0.000 1.096 138 F CA 0.918 59.087 58.000 0.282 0.000 1.255 138 F CB -0.428 38.645 39.000 0.122 0.000 0.997 138 F HN -0.147 nan 8.300 nan 0.000 0.479 139 R N 0.641 121.173 120.500 0.053 0.000 2.082 139 R HA -0.181 4.159 4.340 0.000 0.000 0.234 139 R C 1.954 178.258 176.300 0.006 0.000 1.136 139 R CA 2.137 58.185 56.100 -0.087 0.000 0.935 139 R CB -0.538 29.594 30.300 -0.280 0.000 0.842 139 R HN 0.370 nan 8.270 nan 0.000 0.430 140 N N -0.659 118.045 118.700 0.006 0.000 2.289 140 N HA -0.131 4.609 4.740 0.000 0.000 0.184 140 N C 1.585 177.136 175.510 0.067 0.000 1.016 140 N CA 0.985 54.044 53.050 0.014 0.000 0.872 140 N CB 0.187 38.657 38.487 -0.028 0.000 0.973 140 N HN 0.073 nan 8.380 nan 0.000 0.433 141 V N 1.336 121.335 119.914 0.142 0.000 2.374 141 V HA -0.061 4.059 4.120 0.000 0.000 0.241 141 V C 2.035 178.241 176.094 0.186 0.000 1.034 141 V CA 0.945 63.382 62.300 0.227 0.000 1.037 141 V CB -0.372 31.707 31.823 0.427 0.000 0.682 141 V HN 0.253 nan 8.190 nan 0.000 0.463 142 L N 0.469 121.814 121.223 0.204 0.000 2.450 142 L HA -0.158 4.182 4.340 0.000 0.000 0.224 142 L C 1.949 178.896 176.870 0.129 0.000 1.149 142 L CA 1.504 56.439 54.840 0.158 0.000 0.816 142 L CB -0.493 41.656 42.059 0.150 0.000 0.932 142 L HN 0.438 nan 8.230 nan 0.000 0.449 143 D N -0.959 119.501 120.400 0.101 0.000 2.327 143 D HA -0.061 4.579 4.640 0.000 0.000 0.205 143 D C 0.908 177.250 176.300 0.070 0.000 0.989 143 D CA 0.197 54.241 54.000 0.074 0.000 0.873 143 D CB 0.503 41.330 40.800 0.045 0.000 0.955 143 D HN 0.006 nan 8.370 nan 0.000 0.515 144 S N 0.197 115.938 115.700 0.070 0.000 2.498 144 S HA 0.114 4.584 4.470 0.000 0.000 0.324 144 S C 1.128 175.747 174.600 0.032 0.000 1.071 144 S CA -0.669 57.562 58.200 0.052 0.000 1.113 144 S CB 0.885 64.112 63.200 0.046 0.000 0.976 144 S HN 0.173 nan 8.310 nan 0.000 0.462 145 E N 3.681 123.898 120.200 0.028 0.000 2.160 145 E HA -0.218 4.132 4.350 0.000 0.000 0.195 145 E C 0.618 177.176 176.600 -0.069 0.000 0.991 145 E CA 1.319 57.701 56.400 -0.030 0.000 0.810 145 E CB -0.382 29.336 29.700 0.030 0.000 0.742 145 E HN 0.655 nan 8.360 nan 0.000 0.466 146 D N 1.400 121.796 120.400 -0.007 0.000 2.084 146 D HA -0.144 4.496 4.640 0.000 0.000 0.194 146 D C 1.931 178.251 176.300 0.034 0.000 0.990 146 D CA 1.437 55.444 54.000 0.011 0.000 0.826 146 D CB -0.198 40.616 40.800 0.024 0.000 0.971 146 D HN 0.375 nan 8.370 nan 0.000 0.453 147 E N -0.279 119.962 120.200 0.068 0.000 2.110 147 E HA -0.112 4.239 4.350 0.000 0.000 0.193 147 E C 2.313 178.999 176.600 0.144 0.000 0.988 147 E CA 0.472 56.983 56.400 0.184 0.000 0.804 147 E CB -0.012 29.814 29.700 0.209 0.000 0.745 147 E HN 0.296 nan 8.360 nan 0.000 0.458 148 I N 0.723 121.277 120.570 -0.028 0.000 2.226 148 I HA -0.253 3.917 4.170 0.000 0.000 0.245 148 I C 2.457 178.449 176.117 -0.207 0.000 1.100 148 I CA 1.181 62.368 61.300 -0.189 0.000 1.374 148 I CB -0.227 37.544 38.000 -0.383 0.000 1.057 148 I HN 0.136 nan 8.210 nan 0.000 0.413 149 E N 1.218 121.312 120.200 -0.177 0.000 2.110 149 E HA -0.275 4.075 4.350 0.000 0.000 0.193 149 E C 1.890 178.525 176.600 0.058 0.000 0.988 149 E CA 1.424 57.828 56.400 0.006 0.000 0.804 149 E CB -0.045 29.678 29.700 0.039 0.000 0.745 149 E HN 0.327 nan 8.360 nan 0.000 0.458 150 E N 0.241 120.490 120.200 0.081 0.000 2.072 150 E HA -0.117 4.233 4.350 0.000 0.000 0.191 150 E C 2.114 178.781 176.600 0.112 0.000 0.985 150 E CA 1.107 57.602 56.400 0.159 0.000 0.801 150 E CB -0.557 29.315 29.700 0.286 0.000 0.750 150 E HN 0.419 nan 8.360 nan 0.000 0.452 151 L N -0.097 121.033 121.223 -0.156 0.000 2.042 151 L HA -0.191 4.149 4.340 0.000 0.000 0.210 151 L C 2.154 178.875 176.870 -0.248 0.000 1.076 151 L CA 1.722 56.170 54.840 -0.652 0.000 0.749 151 L CB -0.279 41.126 42.059 -1.090 0.000 0.893 151 L HN 0.104 nan 8.230 nan 0.000 0.432 152 S N -0.358 115.284 115.700 -0.096 0.000 2.383 152 S HA -0.170 4.300 4.470 0.000 0.000 0.227 152 S C 1.849 176.459 174.600 0.017 0.000 1.026 152 S CA 1.226 59.423 58.200 -0.005 0.000 0.981 152 S CB -0.120 63.143 63.200 0.105 0.000 0.818 152 S HN 0.401 nan 8.310 nan 0.000 0.472 153 K N 0.727 121.150 120.400 0.038 0.000 2.026 153 K HA -0.080 4.240 4.320 0.000 0.000 0.208 153 K C 2.328 178.958 176.600 0.050 0.000 1.048 153 K CA 1.657 57.975 56.287 0.052 0.000 0.929 153 K CB -0.497 32.041 32.500 0.063 0.000 0.713 153 K HN 0.307 nan 8.250 nan 0.000 0.439 154 T N 1.124 115.706 114.554 0.046 0.000 2.652 154 T HA -0.140 4.210 4.350 0.000 0.000 0.267 154 T C 2.057 176.778 174.700 0.035 0.000 1.039 154 T CA 1.528 63.659 62.100 0.051 0.000 1.153 154 T CB -0.349 68.564 68.868 0.076 0.000 0.863 154 T HN -0.056 nan 8.240 nan 0.000 0.428 155 V N 1.288 121.187 119.914 -0.026 0.000 2.287 155 V HA -0.159 3.961 4.120 0.000 0.000 0.248 155 V C 2.728 178.914 176.094 0.153 0.000 1.053 155 V CA 1.405 63.663 62.300 -0.070 0.000 1.027 155 V CB -0.816 30.865 31.823 -0.236 0.000 0.646 155 V HN 0.313 nan 8.190 nan 0.000 0.447 156 V N -0.249 119.748 119.914 0.138 0.000 2.392 156 V HA -0.352 3.768 4.120 0.000 0.000 0.249 156 V C 2.404 178.588 176.094 0.149 0.000 1.059 156 V CA 2.384 64.791 62.300 0.178 0.000 1.051 156 V CB -0.687 31.198 31.823 0.103 0.000 0.658 156 V HN 0.646 nan 8.190 nan 0.000 0.455 157 Q N 0.178 120.042 119.800 0.107 0.000 2.020 157 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 157 Q C 2.324 178.362 176.000 0.064 0.000 0.982 157 Q CA 2.592 58.435 55.803 0.068 0.000 0.838 157 Q CB -0.172 28.596 28.738 0.051 0.000 0.899 157 Q HN 0.658 nan 8.270 nan 0.000 0.423 158 V N -1.489 118.501 119.914 0.127 0.000 2.720 158 V HA -0.079 4.041 4.120 0.000 0.000 0.256 158 V C 1.957 178.074 176.094 0.038 0.000 1.082 158 V CA 1.684 64.054 62.300 0.117 0.000 1.101 158 V CB -0.989 30.992 31.823 0.263 0.000 0.693 158 V HN 0.398 nan 8.190 nan 0.000 0.479 159 A N 0.468 123.420 122.820 0.221 0.000 1.898 159 A HA -0.020 4.300 4.320 0.000 0.000 0.214 159 A C 2.334 179.858 177.584 -0.100 0.000 1.183 159 A CA 1.619 53.710 52.037 0.091 0.000 0.622 159 A CB -0.437 18.720 19.000 0.262 0.000 0.824 159 A HN 0.550 nan 8.150 nan 0.000 0.444 160 K N -0.366 120.015 120.400 -0.032 0.000 2.167 160 K HA -0.040 4.280 4.320 0.000 0.000 0.203 160 K C 1.315 177.811 176.600 -0.173 0.000 1.052 160 K CA 1.106 57.358 56.287 -0.058 0.000 0.956 160 K CB -0.154 32.343 32.500 -0.006 0.000 0.735 160 K HN 0.331 nan 8.250 nan 0.000 0.451 161 N N 0.710 119.290 118.700 -0.200 0.000 2.354 161 N HA -0.072 4.668 4.740 0.000 0.000 0.179 161 N C 1.285 176.538 175.510 -0.428 0.000 1.021 161 N CA 0.867 53.759 53.050 -0.263 0.000 0.887 161 N CB 0.198 38.592 38.487 -0.156 0.000 0.974 161 N HN 0.127 nan 8.380 nan 0.000 0.437 162 Q N 0.105 119.580 119.800 -0.543 0.000 2.247 162 Q HA 0.090 4.430 4.340 0.000 0.000 0.204 162 Q C -0.605 175.025 176.000 -0.617 0.000 0.872 162 Q CA -0.188 55.202 55.803 -0.687 0.000 0.951 162 Q CB 0.050 28.177 28.738 -1.018 0.000 1.099 162 Q HN 0.332 nan 8.270 nan 0.000 0.501 163 H N -0.516 118.333 119.070 -0.368 0.000 2.827 163 H HA -0.173 4.383 4.556 0.000 0.000 0.330 163 H C -0.965 174.356 175.328 -0.012 0.000 1.236 163 H CA 0.425 56.380 56.048 -0.155 0.000 1.165 163 H CB -2.207 27.523 29.762 -0.054 0.000 1.532 163 H HN 0.049 nan 8.280 nan 0.000 0.434 164 F N 0.112 120.080 119.950 0.031 0.000 2.458 164 F HA 0.266 4.793 4.527 0.000 0.000 0.330 164 F C 1.581 177.295 175.800 -0.143 0.000 1.082 164 F CA -1.373 56.565 58.000 -0.103 0.000 0.995 164 F CB 0.865 39.669 39.000 -0.327 0.000 1.170 164 F HN -0.055 nan 8.300 nan 0.000 0.478 165 D N 0.896 121.320 120.400 0.040 0.000 2.340 165 D HA 0.304 4.945 4.640 0.000 0.000 0.220 165 D C 1.073 177.290 176.300 -0.138 0.000 1.039 165 D CA 0.685 54.646 54.000 -0.066 0.000 0.866 165 D CB 0.610 41.353 40.800 -0.095 0.000 0.913 165 D HN 0.732 nan 8.370 nan 0.000 0.523 166 G N -0.326 108.346 108.800 -0.213 0.000 2.339 166 G HA2 0.231 4.191 3.960 0.000 0.000 0.275 166 G HA3 0.231 4.191 3.960 0.000 0.000 0.275 166 G C -1.715 172.887 174.900 -0.497 0.000 1.323 166 G CA -1.038 43.925 45.100 -0.227 0.000 0.927 166 G HN 0.049 nan 8.290 nan 0.000 0.486 167 F N -1.193 118.775 119.950 0.030 0.000 2.626 167 F HA 0.654 5.181 4.527 0.000 0.000 0.311 167 F C 0.052 175.853 175.800 0.002 0.000 1.088 167 F CA -0.943 57.067 58.000 0.017 0.000 0.949 167 F CB 2.620 41.656 39.000 0.059 0.000 1.322 167 F HN 0.305 nan 8.300 nan 0.000 0.461 168 V N 3.289 123.346 119.914 0.239 0.000 2.294 168 V HA 0.294 4.414 4.120 0.000 0.000 0.272 168 V C -0.472 175.731 176.094 0.181 0.000 1.027 168 V CA -0.755 61.640 62.300 0.159 0.000 0.823 168 V CB 0.987 32.916 31.823 0.177 0.000 1.030 168 V HN 0.509 nan 8.190 nan 0.000 0.457 169 V N 4.510 124.498 119.914 0.123 0.000 2.508 169 V HA 0.210 4.330 4.120 0.000 0.000 0.281 169 V C 0.505 176.626 176.094 0.044 0.000 1.041 169 V CA -0.110 62.251 62.300 0.102 0.000 1.016 169 V CB 1.189 33.042 31.823 0.050 0.000 0.984 169 V HN 0.930 nan 8.190 nan 0.000 0.478 170 E N 3.865 124.102 120.200 0.063 0.000 2.256 170 E HA 0.451 4.801 4.350 0.000 0.000 0.243 170 E C -0.136 176.410 176.600 -0.089 0.000 0.925 170 E CA -0.157 56.248 56.400 0.007 0.000 0.748 170 E CB 1.555 31.283 29.700 0.047 0.000 1.206 170 E HN 0.518 nan 8.360 nan 0.000 0.428 171 V N 5.959 125.727 119.914 -0.243 0.000 3.368 171 V HA 0.038 4.158 4.120 0.000 0.000 0.255 171 V C 1.110 177.021 176.094 -0.304 0.000 1.466 171 V CA -0.172 61.852 62.300 -0.460 0.000 1.095 171 V CB 0.038 31.138 31.823 -1.205 0.000 0.899 171 V HN 0.847 nan 8.190 nan 0.000 0.440 172 W N 3.171 124.290 121.300 -0.301 0.000 2.308 172 W HA -0.264 4.396 4.660 0.000 0.000 0.301 172 W C 1.645 178.067 176.519 -0.162 0.000 1.220 172 W CA 2.660 59.879 57.345 -0.210 0.000 1.240 172 W CB -0.212 29.163 29.460 -0.141 0.000 1.142 172 W HN 0.735 nan 8.180 nan 0.000 0.521 173 N N -1.227 117.501 118.700 0.047 0.000 2.220 173 N HA -0.048 4.692 4.740 0.000 0.000 0.195 173 N C 0.896 176.360 175.510 -0.076 0.000 1.123 173 N CA -0.183 52.873 53.050 0.010 0.000 0.874 173 N CB -0.472 38.075 38.487 0.099 0.000 0.995 173 N HN -0.005 nan 8.380 nan 0.000 0.498 174 Q N 0.961 120.705 119.800 -0.093 0.000 2.307 174 Q HA 0.161 4.501 4.340 0.000 0.000 0.216 174 Q C 0.926 176.879 176.000 -0.078 0.000 0.931 174 Q CA 0.167 55.942 55.803 -0.046 0.000 0.953 174 Q CB 0.491 29.231 28.738 0.002 0.000 1.006 174 Q HN 0.574 nan 8.270 nan 0.000 0.472 175 L N -1.507 119.575 121.223 -0.235 0.000 2.658 175 L HA 0.170 4.510 4.340 0.000 0.000 0.201 175 L C -0.143 176.620 176.870 -0.178 0.000 1.050 175 L CA 0.195 54.841 54.840 -0.323 0.000 0.893 175 L CB 0.554 42.068 42.059 -0.907 0.000 1.503 175 L HN 0.164 nan 8.230 nan 0.000 0.485 176 L N 1.572 122.668 121.223 -0.213 0.000 3.533 176 L HA -0.204 4.136 4.340 0.000 0.000 0.477 176 L C 0.603 177.420 176.870 -0.088 0.000 1.306 176 L CA 0.288 55.056 54.840 -0.120 0.000 0.850 176 L CB -2.097 39.927 42.059 -0.057 0.000 1.654 176 L HN 0.602 nan 8.230 nan 0.000 0.863 177 S N -3.387 112.242 115.700 -0.118 0.000 2.769 177 S HA 0.322 4.792 4.470 0.000 0.000 0.258 177 S C 0.479 175.041 174.600 -0.064 0.000 1.080 177 S CA 0.369 58.544 58.200 -0.041 0.000 0.943 177 S CB 0.820 64.087 63.200 0.111 0.000 0.893 177 S HN 0.477 nan 8.310 nan 0.000 0.490 181 V N 0.818 120.756 119.914 0.039 0.000 2.409 181 V HA -0.307 3.813 4.120 0.000 0.000 0.261 181 V C 1.843 177.975 176.094 0.064 0.000 1.099 181 V CA 2.581 64.907 62.300 0.043 0.000 1.100 181 V CB -0.699 31.132 31.823 0.013 0.000 0.677 181 V HN 0.894 nan 8.190 nan 0.000 0.460 182 G N -1.440 107.388 108.800 0.046 0.000 2.510 182 G HA2 0.004 3.964 3.960 0.000 0.000 0.212 182 G HA3 0.004 3.964 3.960 0.000 0.000 0.212 182 G C 1.501 176.454 174.900 0.089 0.000 1.151 182 G CA 0.523 45.674 45.100 0.085 0.000 0.817 182 G HN 0.443 nan 8.290 nan 0.000 0.534 183 L N 0.313 121.529 121.223 -0.011 0.000 2.044 183 L HA 0.148 4.488 4.340 0.000 0.000 0.205 183 L C 2.752 179.661 176.870 0.065 0.000 1.075 183 L CA 0.837 55.636 54.840 -0.069 0.000 0.747 183 L CB -0.161 41.692 42.059 -0.343 0.000 0.903 183 L HN 0.151 nan 8.230 nan 0.000 0.435 184 I N -0.612 120.051 120.570 0.154 0.000 2.335 184 I HA -0.368 3.802 4.170 0.000 0.000 0.251 184 I C 2.483 178.714 176.117 0.189 0.000 1.129 184 I CA 1.277 62.718 61.300 0.235 0.000 1.402 184 I CB -0.414 37.720 38.000 0.224 0.000 1.069 184 I HN 0.428 nan 8.210 nan 0.000 0.424 185 H N 1.774 120.884 119.070 0.068 0.000 2.326 185 H HA -0.218 4.338 4.556 0.000 0.000 0.301 185 H C 2.056 177.429 175.328 0.076 0.000 1.081 185 H CA 2.310 58.394 56.048 0.061 0.000 1.334 185 H CB -0.198 29.590 29.762 0.042 0.000 1.385 185 H HN 0.347 nan 8.280 nan 0.000 0.504 186 M N -0.909 118.635 119.600 -0.094 0.000 2.562 186 M HA 0.090 4.570 4.480 0.000 0.000 0.257 186 M C 1.287 177.570 176.300 -0.029 0.000 1.099 186 M CA 1.309 56.523 55.300 -0.143 0.000 1.099 186 M CB -0.302 32.265 32.600 -0.056 0.000 1.427 186 M HN 0.244 nan 8.290 nan 0.000 0.489 187 L N -0.304 120.929 121.223 0.016 0.000 2.127 187 L HA -0.027 4.313 4.340 0.000 0.000 0.203 187 L C 2.217 179.087 176.870 -0.000 0.000 1.080 187 L CA 1.225 56.079 54.840 0.025 0.000 0.768 187 L CB -0.827 41.281 42.059 0.082 0.000 0.924 187 L HN 0.358 nan 8.230 nan 0.000 0.444 188 T N -1.942 112.625 114.554 0.022 0.000 2.708 188 T HA -0.284 4.066 4.350 0.000 0.000 0.266 188 T C 1.772 176.452 174.700 -0.033 0.000 1.037 188 T CA 1.816 63.916 62.100 0.001 0.000 1.146 188 T CB -0.351 68.557 68.868 0.066 0.000 0.865 188 T HN 0.410 nan 8.240 nan 0.000 0.435 189 H N 0.740 119.740 119.070 -0.118 0.000 2.290 189 H HA 0.052 4.608 4.556 0.000 0.000 0.298 189 H C 2.232 177.493 175.328 -0.112 0.000 1.087 189 H CA 1.436 57.408 56.048 -0.127 0.000 1.291 189 H CB -0.465 29.169 29.762 -0.212 0.000 1.369 189 H HN 0.185 nan 8.280 nan 0.000 0.492 190 L N -0.211 121.033 121.223 0.036 0.000 2.013 190 L HA -0.225 4.115 4.340 0.000 0.000 0.212 190 L C 2.546 179.344 176.870 -0.120 0.000 1.073 190 L CA 1.430 56.264 54.840 -0.011 0.000 0.753 190 L CB -0.668 41.394 42.059 0.004 0.000 0.890 190 L HN 0.532 nan 8.230 nan 0.000 0.432 191 A N -0.483 122.228 122.820 -0.182 0.000 1.933 191 A HA -0.285 4.035 4.320 0.000 0.000 0.218 191 A C 2.056 179.323 177.584 -0.528 0.000 1.175 191 A CA 1.891 53.699 52.037 -0.381 0.000 0.628 191 A CB -0.546 18.226 19.000 -0.379 0.000 0.814 191 A HN 0.546 nan 8.150 nan 0.000 0.444 192 E N 0.446 120.448 120.200 -0.331 0.000 2.077 192 E HA -0.060 4.290 4.350 0.000 0.000 0.193 192 E C 2.002 178.496 176.600 -0.176 0.000 0.989 192 E CA 1.705 57.965 56.400 -0.234 0.000 0.800 192 E CB -0.549 29.019 29.700 -0.221 0.000 0.746 192 E HN 0.444 nan 8.360 nan 0.000 0.452 193 A N 0.322 123.008 122.820 -0.222 0.000 1.902 193 A HA -0.129 4.192 4.320 0.000 0.000 0.217 193 A C 2.138 179.701 177.584 -0.035 0.000 1.181 193 A CA 1.455 53.415 52.037 -0.128 0.000 0.623 193 A CB -0.735 18.200 19.000 -0.109 0.000 0.818 193 A HN 0.341 nan 8.150 nan 0.000 0.443 194 L N -0.351 120.847 121.223 -0.042 0.000 1.994 194 L HA -0.180 4.160 4.340 0.000 0.000 0.208 194 L C 2.339 179.278 176.870 0.115 0.000 1.071 194 L CA 2.203 57.068 54.840 0.042 0.000 0.745 194 L CB -1.414 40.660 42.059 0.024 0.000 0.892 194 L HN 0.583 nan 8.230 nan 0.000 0.431 195 H N -2.225 116.835 119.070 -0.017 0.000 2.421 195 H HA -0.199 4.357 4.556 0.000 0.000 0.298 195 H C 2.081 177.397 175.328 -0.020 0.000 1.087 195 H CA 0.840 56.874 56.048 -0.024 0.000 1.330 195 H CB 0.336 30.078 29.762 -0.033 0.000 1.388 195 H HN 0.297 nan 8.280 nan 0.000 0.526 196 Q N 0.688 120.550 119.800 0.103 0.000 2.291 196 Q HA 0.019 4.359 4.340 0.000 0.000 0.205 196 Q C 1.694 177.720 176.000 0.042 0.000 0.970 196 Q CA 0.995 56.828 55.803 0.050 0.000 0.876 196 Q CB 0.196 28.943 28.738 0.016 0.000 0.935 196 Q HN 0.429 nan 8.270 nan 0.000 0.455 197 A N -0.545 122.307 122.820 0.053 0.000 2.379 197 A HA 0.244 4.564 4.320 0.000 0.000 0.236 197 A C -0.130 177.480 177.584 0.044 0.000 1.272 197 A CA 0.021 52.086 52.037 0.047 0.000 0.886 197 A CB -0.139 18.895 19.000 0.058 0.000 0.962 197 A HN 0.397 nan 8.150 nan 0.000 0.504 198 R N -2.146 118.378 120.500 0.041 0.000 3.531 198 R HA -0.154 4.186 4.340 0.000 0.000 0.280 198 R C -1.237 175.068 176.300 0.008 0.000 1.130 198 R CA 0.475 56.584 56.100 0.014 0.000 0.757 198 R CB -2.158 28.145 30.300 0.004 0.000 1.218 198 R HN 0.334 nan 8.270 nan 0.000 0.454 199 L N 0.401 121.655 121.223 0.053 0.000 2.333 199 L HA 0.550 4.890 4.340 0.000 0.000 0.269 199 L C 0.451 177.378 176.870 0.094 0.000 1.010 199 L CA -0.708 54.158 54.840 0.043 0.000 0.818 199 L CB 1.573 43.680 42.059 0.080 0.000 1.306 199 L HN 0.045 nan 8.230 nan 0.000 0.430 200 L N 1.845 123.069 121.223 0.003 0.000 2.418 200 L HA 0.705 5.045 4.340 0.000 0.000 0.265 200 L C 0.116 177.032 176.870 0.077 0.000 1.143 200 L CA -0.403 54.452 54.840 0.026 0.000 0.809 200 L CB 1.107 43.104 42.059 -0.104 0.000 1.124 200 L HN 0.747 nan 8.230 nan 0.000 0.456 201 A N 3.977 126.846 122.820 0.082 0.000 2.410 201 A HA 0.738 5.058 4.320 0.000 0.000 0.289 201 A C -1.024 176.509 177.584 -0.084 0.000 1.200 201 A CA -0.381 51.661 52.037 0.007 0.000 0.751 201 A CB 0.604 19.548 19.000 -0.094 0.000 1.161 201 A HN 0.451 nan 8.150 nan 0.000 0.459 202 L N 1.651 122.830 121.223 -0.074 0.000 2.322 202 L HA 0.779 5.119 4.340 0.000 0.000 0.269 202 L C -0.505 176.275 176.870 -0.151 0.000 1.012 202 L CA -0.731 54.006 54.840 -0.173 0.000 0.815 202 L CB 1.799 43.799 42.059 -0.098 0.000 1.295 202 L HN 0.631 nan 8.230 nan 0.000 0.438 203 L N 0.979 122.055 121.223 -0.246 0.000 2.410 203 L HA 0.664 5.004 4.340 0.000 0.000 0.270 203 L C -0.914 175.903 176.870 -0.088 0.000 0.983 203 L CA -0.445 54.306 54.840 -0.148 0.000 0.822 203 L CB 2.115 44.068 42.059 -0.177 0.000 1.285 203 L HN 0.271 nan 8.230 nan 0.000 0.409 204 V N 5.966 125.851 119.914 -0.049 0.000 2.583 204 V HA 0.452 4.572 4.120 0.000 0.000 0.287 204 V C 0.198 176.187 176.094 -0.176 0.000 1.051 204 V CA -0.132 62.141 62.300 -0.046 0.000 1.010 204 V CB 1.115 32.929 31.823 -0.014 0.000 0.988 204 V HN 0.729 nan 8.190 nan 0.000 0.478 205 I N 3.267 123.692 120.570 -0.243 0.000 2.722 205 I HA 0.688 4.858 4.170 0.000 0.000 0.295 205 I C -2.835 173.115 176.117 -0.279 0.000 1.161 205 I CA -2.438 58.587 61.300 -0.459 0.000 1.032 205 I CB 2.732 40.152 38.000 -0.966 0.000 1.244 205 I HN 0.369 nan 8.210 nan 0.000 0.421 206 P HA 0.276 nan 4.420 nan 0.000 0.274 206 P C -2.651 174.602 177.300 -0.079 0.000 1.237 206 P CA -1.402 61.648 63.100 -0.083 0.000 0.793 206 P CB -0.033 31.682 31.700 0.025 0.000 0.977 207 P HA 0.004 nan 4.420 nan 0.000 0.268 207 P C 0.654 177.950 177.300 -0.008 0.000 1.205 207 P CA 0.152 63.205 63.100 -0.079 0.000 0.771 207 P CB 0.452 32.178 31.700 0.044 0.000 0.858 208 A N 4.769 127.543 122.820 -0.077 0.000 1.908 208 A HA -0.102 4.218 4.320 0.000 0.000 0.218 208 A C 1.315 178.922 177.584 0.038 0.000 1.181 208 A CA 1.140 53.158 52.037 -0.032 0.000 0.627 208 A CB -0.826 18.118 19.000 -0.093 0.000 0.818 208 A HN 0.598 nan 8.150 nan 0.000 0.445 209 I N 1.012 121.637 120.570 0.092 0.000 2.304 209 I HA 0.147 4.318 4.170 0.000 0.000 0.291 209 I C -0.428 175.904 176.117 0.359 0.000 1.018 209 I CA -0.362 61.066 61.300 0.214 0.000 1.260 209 I CB 1.579 39.745 38.000 0.276 0.000 1.390 209 I HN -0.072 nan 8.210 nan 0.000 0.475 210 T N 8.090 122.759 114.554 0.192 0.000 2.799 210 T HA 0.147 4.497 4.350 0.000 0.000 0.296 210 T C -2.282 172.428 174.700 0.015 0.000 0.947 210 T CA -0.908 61.263 62.100 0.119 0.000 1.141 210 T CB 0.223 69.115 68.868 0.040 0.000 0.891 210 T HN 0.302 nan 8.240 nan 0.000 0.533 211 P HA 0.067 nan 4.420 nan 0.000 0.259 211 P C 1.082 178.090 177.300 -0.487 0.000 1.163 211 P CA 1.099 63.830 63.100 -0.615 0.000 0.760 211 P CB 0.137 31.221 31.700 -1.026 0.000 0.762 212 G N 2.333 110.869 108.800 -0.439 0.000 2.184 212 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 212 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 212 G C 0.986 175.804 174.900 -0.137 0.000 0.975 212 G CA 0.712 45.653 45.100 -0.266 0.000 0.642 212 G HN 0.573 nan 8.290 nan 0.000 0.536 213 T N -0.373 114.124 114.554 -0.094 0.000 2.959 213 T HA 0.308 4.658 4.350 0.000 0.000 0.254 213 T C 0.971 175.665 174.700 -0.009 0.000 1.003 213 T CA 1.043 63.115 62.100 -0.047 0.000 0.950 213 T CB -0.050 68.791 68.868 -0.046 0.000 1.090 213 T HN 0.408 nan 8.240 nan 0.000 0.503 214 D N 1.612 122.023 120.400 0.019 0.000 2.945 214 D HA -0.112 4.528 4.640 0.000 0.000 0.225 214 D C 0.019 176.339 176.300 0.033 0.000 1.158 214 D CA 0.925 54.947 54.000 0.037 0.000 0.805 214 D CB -0.944 39.868 40.800 0.020 0.000 1.098 214 D HN 0.557 nan 8.370 nan 0.000 0.426 215 Q N -0.783 119.040 119.800 0.038 0.000 2.456 215 Q HA 0.668 5.008 4.340 0.000 0.000 0.283 215 Q C 0.089 176.116 176.000 0.046 0.000 1.084 215 Q CA -0.901 54.921 55.803 0.031 0.000 0.801 215 Q CB 2.014 30.762 28.738 0.016 0.000 1.434 215 Q HN 0.067 nan 8.270 nan 0.000 0.419 216 L N 0.639 121.883 121.223 0.035 0.000 2.436 216 L HA 0.491 4.831 4.340 0.000 0.000 0.265 216 L C 0.784 177.682 176.870 0.047 0.000 1.168 216 L CA -0.241 54.621 54.840 0.037 0.000 0.815 216 L CB 0.373 42.444 42.059 0.019 0.000 1.109 216 L HN 0.775 nan 8.230 nan 0.000 0.462 217 G N 0.901 109.737 108.800 0.060 0.000 2.606 217 G HA2 0.288 4.248 3.960 0.000 0.000 0.262 217 G HA3 0.288 4.248 3.960 0.000 0.000 0.262 217 G C 0.617 175.580 174.900 0.106 0.000 1.394 217 G CA -0.652 44.497 45.100 0.081 0.000 1.044 217 G HN 0.471 nan 8.290 nan 0.000 0.553 218 M N -0.723 118.982 119.600 0.175 0.000 2.557 218 M HA 0.260 4.740 4.480 0.000 0.000 0.259 218 M C -0.106 176.432 176.300 0.397 0.000 1.086 218 M CA 0.205 55.689 55.300 0.307 0.000 1.096 218 M CB -0.833 32.004 32.600 0.395 0.000 1.424 218 M HN 0.224 nan 8.290 nan 0.000 0.488 219 F N 1.075 121.024 119.950 -0.003 0.000 2.577 219 F HA 0.406 4.933 4.527 0.000 0.000 0.344 219 F C 0.258 175.944 175.800 -0.190 0.000 1.145 219 F CA -0.699 57.143 58.000 -0.264 0.000 0.996 219 F CB 0.850 39.461 39.000 -0.649 0.000 1.248 219 F HN 0.024 nan 8.300 nan 0.000 0.447 220 T N 0.344 114.645 114.554 -0.421 0.000 2.724 220 T HA 0.202 4.552 4.350 0.000 0.000 0.274 220 T C 1.213 175.734 174.700 -0.298 0.000 0.984 220 T CA -0.387 61.569 62.100 -0.241 0.000 1.024 220 T CB 1.012 69.820 68.868 -0.101 0.000 1.320 220 T HN 0.644 nan 8.240 nan 0.000 0.555 221 H N 0.548 119.505 119.070 -0.188 0.000 2.431 221 H HA -0.099 4.457 4.556 0.000 0.000 0.297 221 H C 1.704 176.969 175.328 -0.104 0.000 1.115 221 H CA 2.032 58.024 56.048 -0.093 0.000 1.277 221 H CB 0.056 29.795 29.762 -0.039 0.000 1.372 221 H HN 0.583 nan 8.280 nan 0.000 0.516 222 K N 0.078 120.377 120.400 -0.169 0.000 2.009 222 K HA -0.170 4.150 4.320 0.000 0.000 0.210 222 K C 2.237 178.661 176.600 -0.292 0.000 1.049 222 K CA 1.969 58.142 56.287 -0.190 0.000 0.929 222 K CB 0.076 32.520 32.500 -0.093 0.000 0.714 222 K HN 0.301 nan 8.250 nan 0.000 0.440 223 E N 0.270 120.210 120.200 -0.433 0.000 2.046 223 E HA -0.130 4.220 4.350 0.000 0.000 0.190 223 E C 1.668 177.942 176.600 -0.543 0.000 0.982 223 E CA 0.938 56.993 56.400 -0.576 0.000 0.800 223 E CB -0.350 28.634 29.700 -1.193 0.000 0.756 223 E HN 0.231 nan 8.360 nan 0.000 0.449 224 F N 1.715 121.171 119.950 -0.823 0.000 2.091 224 F HA -0.291 4.236 4.527 0.000 0.000 0.299 224 F C 2.354 177.918 175.800 -0.393 0.000 1.103 224 F CA 1.777 59.472 58.000 -0.508 0.000 1.228 224 F CB 0.098 38.852 39.000 -0.410 0.000 0.984 224 F HN 0.046 nan 8.300 nan 0.000 0.477 225 E N -0.286 119.664 120.200 -0.418 0.000 2.130 225 E HA -0.308 4.042 4.350 0.000 0.000 0.196 225 E C 2.066 178.482 176.600 -0.306 0.000 0.998 225 E CA 1.810 57.984 56.400 -0.378 0.000 0.806 225 E CB -0.103 29.338 29.700 -0.432 0.000 0.738 225 E HN 0.631 nan 8.360 nan 0.000 0.459 226 Q N -0.624 119.020 119.800 -0.259 0.000 2.212 226 Q HA -0.029 4.311 4.340 0.000 0.000 0.199 226 Q C 2.152 178.055 176.000 -0.161 0.000 0.950 226 Q CA 0.728 56.434 55.803 -0.161 0.000 0.863 226 Q CB 0.278 28.964 28.738 -0.087 0.000 0.944 226 Q HN 0.315 nan 8.270 nan 0.000 0.465 227 L N -0.549 120.566 121.223 -0.179 0.000 2.357 227 L HA 0.164 4.504 4.340 0.000 0.000 0.211 227 L C 2.354 179.119 176.870 -0.176 0.000 1.075 227 L CA 0.371 55.172 54.840 -0.065 0.000 0.830 227 L CB -0.282 41.895 42.059 0.197 0.000 0.996 227 L HN 0.095 nan 8.230 nan 0.000 0.467 228 A N 1.108 123.571 122.820 -0.595 0.000 1.986 228 A HA -0.141 4.179 4.320 0.000 0.000 0.220 228 A C -0.307 176.501 177.584 -1.294 0.000 1.171 228 A CA 1.833 53.248 52.037 -1.036 0.000 0.640 228 A CB -1.643 15.999 19.000 -2.263 0.000 0.811 228 A HN 0.277 nan 8.150 nan 0.000 0.451 229 P HA -0.018 nan 4.420 nan 0.000 0.222 229 P C 1.251 178.314 177.300 -0.394 0.000 1.153 229 P CA 0.948 63.457 63.100 -0.985 0.000 0.798 229 P CB 0.091 31.550 31.700 -0.402 0.000 0.796 230 V N -2.103 117.654 119.914 -0.261 0.000 3.125 230 V HA 0.048 4.168 4.120 0.000 0.000 0.249 230 V C 1.015 177.092 176.094 -0.029 0.000 1.113 230 V CA 0.537 62.786 62.300 -0.084 0.000 1.106 230 V CB -0.460 31.317 31.823 -0.077 0.000 0.768 230 V HN -0.029 nan 8.190 nan 0.000 0.468 231 L N 0.635 121.779 121.223 -0.131 0.000 2.399 231 L HA 0.346 4.686 4.340 0.000 0.000 0.266 231 L C 1.293 178.066 176.870 -0.162 0.000 1.114 231 L CA 0.447 55.170 54.840 -0.196 0.000 0.804 231 L CB 0.609 42.396 42.059 -0.453 0.000 1.146 231 L HN 0.068 nan 8.230 nan 0.000 0.451 232 D N 0.779 121.111 120.400 -0.113 0.000 2.162 232 D HA 0.118 4.758 4.640 0.000 0.000 0.203 232 D C 0.646 176.888 176.300 -0.096 0.000 0.967 232 D CA 0.968 54.936 54.000 -0.053 0.000 0.840 232 D CB 0.629 41.430 40.800 0.001 0.000 0.972 232 D HN 0.627 nan 8.370 nan 0.000 0.482 233 G N -0.647 107.977 108.800 -0.292 0.000 2.660 233 G HA2 0.503 4.463 3.960 0.000 0.000 0.290 233 G HA3 0.503 4.463 3.960 0.000 0.000 0.290 233 G C -1.875 172.678 174.900 -0.578 0.000 1.432 233 G CA -0.760 44.212 45.100 -0.214 0.000 0.807 233 G HN -0.043 nan 8.290 nan 0.000 0.485 234 F N 0.523 120.510 119.950 0.061 0.000 2.612 234 F HA 0.477 5.004 4.527 0.000 0.000 0.332 234 F C 0.527 176.327 175.800 0.000 0.000 1.167 234 F CA -0.727 57.279 58.000 0.010 0.000 0.970 234 F CB 2.614 41.649 39.000 0.058 0.000 1.234 234 F HN 0.347 nan 8.300 nan 0.000 0.453 235 S N 4.948 120.724 115.700 0.126 0.000 2.494 235 S HA 0.312 4.782 4.470 0.000 0.000 0.312 235 S C -0.189 174.458 174.600 0.078 0.000 1.121 235 S CA -0.452 57.838 58.200 0.150 0.000 1.068 235 S CB -0.270 63.085 63.200 0.258 0.000 1.141 235 S HN 0.601 nan 8.310 nan 0.000 0.527 236 L N 6.279 127.528 121.223 0.044 0.000 2.325 236 L HA 0.313 4.653 4.340 0.000 0.000 0.284 236 L C 0.044 176.844 176.870 -0.117 0.000 1.089 236 L CA -0.216 54.580 54.840 -0.074 0.000 0.836 236 L CB 0.491 42.486 42.059 -0.106 0.000 1.184 236 L HN 0.665 nan 8.230 nan 0.000 0.444 237 M N 5.004 124.463 119.600 -0.235 0.000 2.350 237 M HA 0.087 4.567 4.480 0.000 0.000 0.338 237 M C 0.040 176.067 176.300 -0.455 0.000 1.559 237 M CA 0.213 55.185 55.300 -0.545 0.000 1.217 237 M CB 0.129 32.419 32.600 -0.515 0.000 1.808 237 M HN 0.496 nan 8.290 nan 0.000 0.458 238 T N 1.568 115.878 114.554 -0.407 0.000 3.317 238 T HA 0.584 4.934 4.350 0.000 0.000 0.361 238 T C -0.863 173.920 174.700 0.139 0.000 1.499 238 T CA -0.686 61.254 62.100 -0.268 0.000 1.529 238 T CB -0.254 68.404 68.868 -0.350 0.000 0.997 238 T HN 0.672 nan 8.240 nan 0.000 0.624 239 Y N -2.121 118.414 120.300 0.390 0.000 2.851 239 Y HA 0.572 5.122 4.550 0.000 0.000 0.359 239 Y C -0.393 175.699 175.900 0.320 0.000 1.231 239 Y CA -1.317 56.982 58.100 0.331 0.000 1.106 239 Y CB 0.021 38.587 38.460 0.177 0.000 1.409 239 Y HN 0.336 nan 8.280 nan 0.000 0.454 240 D N -0.208 120.480 120.400 0.481 0.000 2.716 240 D HA -0.279 4.361 4.640 0.000 0.000 0.239 240 D C -0.208 176.171 176.300 0.132 0.000 1.125 240 D CA 1.528 55.720 54.000 0.320 0.000 0.681 240 D CB -1.195 39.799 40.800 0.324 0.000 1.070 240 D HN 0.796 nan 8.370 nan 0.000 0.432 241 Y N -0.009 120.223 120.300 -0.113 0.000 2.286 241 Y HA 0.190 4.740 4.550 0.000 0.000 0.293 241 Y C 1.213 176.917 175.900 -0.327 0.000 1.124 241 Y CA 1.300 59.132 58.100 -0.447 0.000 1.178 241 Y CB 0.272 38.303 38.460 -0.715 0.000 1.010 241 Y HN 0.130 nan 8.280 nan 0.000 0.536 242 S N -0.326 115.313 115.700 -0.100 0.000 2.707 242 S HA 0.488 4.958 4.470 0.000 0.000 0.276 242 S C -0.094 174.484 174.600 -0.037 0.000 1.179 242 S CA -0.150 57.952 58.200 -0.163 0.000 0.992 242 S CB 1.304 64.383 63.200 -0.202 0.000 1.030 242 S HN 0.410 nan 8.310 nan 0.000 0.554 243 T N -2.401 112.146 114.554 -0.012 0.000 2.887 243 T HA 0.710 5.060 4.350 0.000 0.000 0.292 243 T C 0.982 175.844 174.700 0.271 0.000 1.087 243 T CA -0.340 61.821 62.100 0.101 0.000 1.009 243 T CB 1.187 70.058 68.868 0.005 0.000 1.203 243 T HN 0.460 nan 8.240 nan 0.000 0.518 244 A N 0.352 123.341 122.820 0.282 0.000 1.892 244 A HA -0.134 4.186 4.320 0.000 0.000 0.218 244 A C 2.044 179.781 177.584 0.255 0.000 1.188 244 A CA 2.077 54.308 52.037 0.323 0.000 0.631 244 A CB -1.542 17.595 19.000 0.227 0.000 0.822 244 A HN 0.978 nan 8.150 nan 0.000 0.447 245 H N -1.692 117.411 119.070 0.055 0.000 2.462 245 H HA 0.102 4.658 4.556 0.000 0.000 0.292 245 H C 1.048 176.355 175.328 -0.035 0.000 1.049 245 H CA 1.507 57.560 56.048 0.008 0.000 1.334 245 H CB 0.108 29.861 29.762 -0.015 0.000 1.404 245 H HN 0.581 nan 8.280 nan 0.000 0.544 246 Q N 1.020 120.847 119.800 0.044 0.000 2.943 246 Q HA 0.199 4.539 4.340 0.000 0.000 0.327 246 Q C -2.634 173.224 176.000 -0.238 0.000 0.937 246 Q CA -2.175 53.574 55.803 -0.091 0.000 0.914 246 Q CB 1.169 29.846 28.738 -0.102 0.000 1.339 246 Q HN 0.160 nan 8.270 nan 0.000 0.417 247 P HA 0.076 nan 4.420 nan 0.000 0.264 247 P C 0.032 176.866 177.300 -0.777 0.000 1.179 247 P CA 0.777 63.287 63.100 -0.983 0.000 0.763 247 P CB 1.222 32.404 31.700 -0.862 0.000 0.806 248 G N 2.443 110.588 108.800 -1.091 0.000 2.325 248 G HA2 0.354 4.314 3.960 0.000 0.000 0.295 248 G HA3 0.354 4.314 3.960 0.000 0.000 0.295 248 G C -3.379 170.545 174.900 -1.627 0.000 1.274 248 G CA -0.844 43.621 45.100 -1.059 0.000 0.857 248 G HN 0.362 nan 8.290 nan 0.000 0.499 249 P HA 0.109 nan 4.420 nan 0.000 0.269 249 P C 0.142 177.274 177.300 -0.280 0.000 1.217 249 P CA 0.127 62.861 63.100 -0.611 0.000 0.783 249 P CB 1.157 32.704 31.700 -0.255 0.000 0.898 250 N N 0.846 119.505 118.700 -0.069 0.000 2.083 250 N HA 0.005 4.745 4.740 0.000 0.000 0.190 250 N C 0.487 176.067 175.510 0.116 0.000 1.047 250 N CA 1.310 54.399 53.050 0.066 0.000 0.845 250 N CB -0.209 38.319 38.487 0.069 0.000 1.025 250 N HN 0.515 nan 8.380 nan 0.000 0.428 251 A N 0.513 123.388 122.820 0.092 0.000 2.702 251 A HA 0.450 4.770 4.320 0.000 0.000 0.305 251 A C -2.687 174.919 177.584 0.036 0.000 1.213 251 A CA -1.278 50.872 52.037 0.188 0.000 0.745 251 A CB 0.695 19.868 19.000 0.289 0.000 1.161 251 A HN -0.056 nan 8.150 nan 0.000 0.445 252 P HA -0.026 nan 4.420 nan 0.000 0.260 252 P C 1.249 178.522 177.300 -0.046 0.000 1.185 252 P CA -0.043 62.919 63.100 -0.229 0.000 0.763 252 P CB 0.616 31.997 31.700 -0.530 0.000 0.776 253 L N 5.112 126.302 121.223 -0.056 0.000 2.010 253 L HA -0.311 4.029 4.340 0.000 0.000 0.219 253 L C 2.039 178.901 176.870 -0.014 0.000 1.077 253 L CA 2.788 57.613 54.840 -0.024 0.000 0.773 253 L CB -1.350 40.693 42.059 -0.026 0.000 0.892 253 L HN 0.395 nan 8.230 nan 0.000 0.436 254 S N -2.502 113.190 115.700 -0.012 0.000 2.453 254 S HA -0.212 4.258 4.470 0.000 0.000 0.231 254 S C 1.702 176.327 174.600 0.042 0.000 1.005 254 S CA 0.700 58.900 58.200 0.001 0.000 0.949 254 S CB -1.245 61.955 63.200 -0.001 0.000 0.774 254 S HN 0.685 nan 8.310 nan 0.000 0.510 255 W N 2.794 124.005 121.300 -0.149 0.000 2.407 255 W HA 0.015 4.675 4.660 0.000 0.000 0.305 255 W C 1.822 178.290 176.519 -0.085 0.000 1.196 255 W CA 0.876 58.146 57.345 -0.125 0.000 1.311 255 W CB -0.686 28.631 29.460 -0.238 0.000 1.135 255 W HN 0.077 nan 8.180 nan 0.000 0.514 256 V N 1.920 121.715 119.914 -0.198 0.000 2.255 256 V HA -0.360 3.760 4.120 0.000 0.000 0.247 256 V C 2.631 178.545 176.094 -0.300 0.000 1.051 256 V CA 2.600 64.659 62.300 -0.402 0.000 1.018 256 V CB -1.270 30.452 31.823 -0.169 0.000 0.641 256 V HN 0.291 nan 8.190 nan 0.000 0.445 257 R N 0.345 120.750 120.500 -0.158 0.000 2.096 257 R HA -0.207 4.133 4.340 0.000 0.000 0.240 257 R C 2.234 178.452 176.300 -0.136 0.000 1.139 257 R CA 1.931 57.961 56.100 -0.116 0.000 0.952 257 R CB -0.516 29.747 30.300 -0.061 0.000 0.854 257 R HN 0.491 nan 8.270 nan 0.000 0.436 258 A N 0.082 122.821 122.820 -0.134 0.000 1.969 258 A HA -0.139 4.181 4.320 0.000 0.000 0.218 258 A C 2.387 179.861 177.584 -0.183 0.000 1.169 258 A CA 1.412 53.380 52.037 -0.115 0.000 0.635 258 A CB -0.772 18.202 19.000 -0.044 0.000 0.810 258 A HN 0.605 nan 8.150 nan 0.000 0.445 259 C N -1.372 117.731 119.300 -0.328 0.000 2.419 259 C HA 0.003 4.463 4.460 0.000 0.000 0.283 259 C C 2.642 177.457 174.990 -0.291 0.000 1.373 259 C CA 1.051 59.843 59.018 -0.377 0.000 1.781 259 C CB -1.118 26.219 27.740 -0.672 0.000 1.886 259 C HN 0.466 nan 8.230 nan 0.000 0.520 260 V N -0.196 119.569 119.914 -0.247 0.000 2.426 260 V HA -0.140 3.980 4.120 0.000 0.000 0.242 260 V C 2.370 178.365 176.094 -0.165 0.000 1.036 260 V CA 1.434 63.609 62.300 -0.209 0.000 1.044 260 V CB -0.679 31.052 31.823 -0.153 0.000 0.688 260 V HN 0.514 nan 8.190 nan 0.000 0.462 261 Q N -0.250 119.474 119.800 -0.127 0.000 2.096 261 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 261 Q C 2.267 178.208 176.000 -0.097 0.000 0.982 261 Q CA 1.807 57.554 55.803 -0.093 0.000 0.850 261 Q CB -0.343 28.350 28.738 -0.075 0.000 0.901 261 Q HN 0.486 nan 8.270 nan 0.000 0.422 262 V N 0.695 120.545 119.914 -0.108 0.000 2.809 262 V HA -0.183 3.937 4.120 0.000 0.000 0.256 262 V C 1.897 177.934 176.094 -0.096 0.000 1.080 262 V CA 1.043 63.286 62.300 -0.095 0.000 1.102 262 V CB -0.170 31.606 31.823 -0.079 0.000 0.705 262 V HN 0.285 nan 8.190 nan 0.000 0.475 263 L N -0.080 121.055 121.223 -0.147 0.000 2.202 263 L HA 0.200 4.540 4.340 0.000 0.000 0.205 263 L C 0.886 177.697 176.870 -0.098 0.000 1.083 263 L CA 1.774 56.489 54.840 -0.208 0.000 0.790 263 L CB 0.098 41.893 42.059 -0.440 0.000 0.942 263 L HN 0.327 nan 8.230 nan 0.000 0.452 264 D N -0.881 119.474 120.400 -0.076 0.000 2.656 264 D HA 0.213 4.853 4.640 0.000 0.000 0.303 264 D C -1.876 174.450 176.300 0.044 0.000 1.199 264 D CA -1.791 52.281 54.000 0.120 0.000 0.797 264 D CB 0.763 41.658 40.800 0.158 0.000 1.170 264 D HN 0.076 nan 8.370 nan 0.000 0.509 265 P HA -0.172 nan 4.420 nan 0.000 0.215 265 P C 0.757 178.038 177.300 -0.033 0.000 1.153 265 P CA 0.902 63.968 63.100 -0.058 0.000 0.853 265 P CB 0.341 31.965 31.700 -0.127 0.000 0.788 266 K N -0.134 120.259 120.400 -0.011 0.000 2.522 266 K HA 0.136 4.456 4.320 0.000 0.000 0.194 266 K C 0.378 176.968 176.600 -0.017 0.000 1.026 266 K CA 0.021 56.300 56.287 -0.013 0.000 1.119 266 K CB -0.409 32.089 32.500 -0.003 0.000 0.856 266 K HN -0.017 nan 8.250 nan 0.000 0.513 267 S N 1.676 117.379 115.700 0.006 0.000 3.484 267 S HA -0.118 4.352 4.470 0.000 0.000 0.384 267 S C 0.830 175.388 174.600 -0.069 0.000 0.932 267 S CA 0.630 58.828 58.200 -0.004 0.000 1.293 267 S CB -0.633 62.554 63.200 -0.023 0.000 0.919 267 S HN 0.318 nan 8.310 nan 0.000 0.540 268 K N -0.799 119.542 120.400 -0.099 0.000 2.335 268 K HA 0.160 4.480 4.320 0.000 0.000 0.195 268 K C 0.626 176.797 176.600 -0.714 0.000 1.058 268 K CA 0.804 56.815 56.287 -0.460 0.000 0.988 268 K CB 0.200 32.368 32.500 -0.554 0.000 0.880 268 K HN 0.730 nan 8.250 nan 0.000 0.513 269 W N 0.890 122.281 121.300 0.151 0.000 1.641 269 W HA 0.307 4.967 4.660 0.000 0.000 0.294 269 W C 1.157 177.813 176.519 0.229 0.000 0.886 269 W CA -0.711 56.739 57.345 0.174 0.000 2.194 269 W CB 0.530 30.069 29.460 0.131 0.000 1.139 269 W HN -0.212 nan 8.180 nan 0.000 0.502 270 R N 0.809 121.472 120.500 0.273 0.000 2.103 270 R HA -0.190 4.150 4.340 0.000 0.000 0.242 270 R C 2.167 178.590 176.300 0.205 0.000 1.142 270 R CA 1.958 58.177 56.100 0.198 0.000 0.960 270 R CB -1.409 28.948 30.300 0.094 0.000 0.858 270 R HN 0.347 nan 8.270 nan 0.000 0.439 271 S N 0.442 116.255 115.700 0.188 0.000 2.507 271 S HA -0.036 4.434 4.470 0.000 0.000 0.235 271 S C 1.505 176.242 174.600 0.228 0.000 0.988 271 S CA 0.804 59.105 58.200 0.168 0.000 0.944 271 S CB 0.005 63.276 63.200 0.118 0.000 0.762 271 S HN 0.272 nan 8.310 nan 0.000 0.526 272 K N 0.238 120.841 120.400 0.338 0.000 2.444 272 K HA 0.328 4.649 4.320 0.000 0.000 0.193 272 K C -0.112 176.770 176.600 0.470 0.000 1.024 272 K CA 0.096 56.622 56.287 0.397 0.000 1.077 272 K CB 0.095 32.907 32.500 0.521 0.000 0.833 272 K HN 0.472 nan 8.250 nan 0.000 0.517 273 I N 2.446 123.237 120.570 0.367 0.000 2.325 273 I HA 0.116 4.286 4.170 0.000 0.000 0.291 273 I C -0.274 175.954 176.117 0.185 0.000 1.019 273 I CA -0.483 60.978 61.300 0.270 0.000 1.302 273 I CB 0.983 39.053 38.000 0.117 0.000 1.401 273 I HN -0.111 nan 8.210 nan 0.000 0.485 274 L N 7.566 128.890 121.223 0.168 0.000 2.287 274 L HA 0.293 4.633 4.340 0.000 0.000 0.280 274 L C -0.195 176.728 176.870 0.088 0.000 1.055 274 L CA -0.823 54.092 54.840 0.125 0.000 0.863 274 L CB 0.825 42.953 42.059 0.115 0.000 1.245 274 L HN 0.456 nan 8.230 nan 0.000 0.432 275 L N 3.255 124.513 121.223 0.058 0.000 2.584 275 L HA 0.178 4.518 4.340 0.000 0.000 0.272 275 L C 0.943 177.845 176.870 0.053 0.000 1.195 275 L CA 0.510 55.361 54.840 0.017 0.000 0.920 275 L CB 0.589 42.647 42.059 -0.002 0.000 1.173 275 L HN 0.542 nan 8.230 nan 0.000 0.489 276 G N 6.677 115.534 108.800 0.095 0.000 2.378 276 G HA2 0.460 4.420 3.960 0.000 0.000 0.255 276 G HA3 0.460 4.420 3.960 0.000 0.000 0.255 276 G C -0.814 174.268 174.900 0.303 0.000 1.270 276 G CA -0.538 44.733 45.100 0.284 0.000 0.876 276 G HN 0.643 nan 8.290 nan 0.000 0.521 277 L N 2.538 123.876 121.223 0.192 0.000 2.386 277 L HA 0.409 4.749 4.340 0.000 0.000 0.271 277 L C -0.524 176.255 176.870 -0.152 0.000 0.993 277 L CA -1.283 53.579 54.840 0.037 0.000 0.819 277 L CB 2.248 44.277 42.059 -0.049 0.000 1.294 277 L HN 0.638 nan 8.230 nan 0.000 0.414 278 N N 1.345 119.910 118.700 -0.225 0.000 2.421 278 N HA 0.232 4.972 4.740 0.000 0.000 0.285 278 N C -0.344 175.122 175.510 -0.074 0.000 1.027 278 N CA -0.521 52.280 53.050 -0.415 0.000 0.918 278 N CB 2.018 39.978 38.487 -0.877 0.000 1.152 278 N HN 0.393 nan 8.380 nan 0.000 0.485 279 F N 0.580 120.400 119.950 -0.217 0.000 2.695 279 F HA 0.207 4.734 4.527 0.000 0.000 0.303 279 F C 0.030 175.745 175.800 -0.142 0.000 1.091 279 F CA -1.005 56.934 58.000 -0.101 0.000 1.300 279 F CB -0.528 38.532 39.000 0.099 0.000 1.071 279 F HN 0.496 nan 8.300 nan 0.000 0.578 280 Y N -1.456 118.890 120.300 0.077 0.000 2.534 280 Y HA 0.839 5.389 4.550 0.000 0.000 0.329 280 Y C 0.252 176.130 175.900 -0.037 0.000 1.154 280 Y CA -1.744 56.414 58.100 0.096 0.000 1.192 280 Y CB 0.609 39.202 38.460 0.220 0.000 1.275 280 Y HN -0.104 nan 8.280 nan 0.000 0.491 281 G N 1.480 110.454 108.800 0.290 0.000 2.788 281 G HA2 0.638 4.598 3.960 0.000 0.000 0.293 281 G HA3 0.638 4.598 3.960 0.000 0.000 0.293 281 G C -1.500 173.656 174.900 0.427 0.000 1.305 281 G CA -1.287 43.982 45.100 0.281 0.000 1.005 281 G HN 0.496 nan 8.290 nan 0.000 0.496 282 M N 1.254 121.064 119.600 0.351 0.000 2.321 282 M HA 0.345 4.825 4.480 0.000 0.000 0.315 282 M C -1.699 174.672 176.300 0.119 0.000 1.052 282 M CA -0.971 54.428 55.300 0.165 0.000 0.936 282 M CB 1.831 34.447 32.600 0.026 0.000 1.639 282 M HN 0.544 nan 8.290 nan 0.000 0.433 283 D N 3.429 123.809 120.400 -0.033 0.000 2.460 283 D HA 0.292 4.932 4.640 0.000 0.000 0.232 283 D C -1.448 174.809 176.300 -0.071 0.000 1.079 283 D CA -0.094 53.923 54.000 0.027 0.000 0.864 283 D CB 0.354 41.179 40.800 0.041 0.000 1.048 283 D HN 0.323 nan 8.370 nan 0.000 0.523 284 Y N 1.275 121.680 120.300 0.176 0.000 2.304 284 Y HA 0.479 5.029 4.550 0.000 0.000 0.328 284 Y C 0.872 176.932 175.900 0.266 0.000 1.123 284 Y CA -0.897 57.309 58.100 0.175 0.000 1.218 284 Y CB 1.627 40.179 38.460 0.154 0.000 1.207 284 Y HN 0.431 nan 8.280 nan 0.000 0.495 285 A N 2.543 125.576 122.820 0.355 0.000 2.540 285 A HA 0.272 4.592 4.320 0.000 0.000 0.340 285 A C 1.044 178.672 177.584 0.073 0.000 1.424 285 A CA -0.519 51.650 52.037 0.220 0.000 0.940 285 A CB -0.198 18.930 19.000 0.213 0.000 1.149 285 A HN 0.939 nan 8.150 nan 0.000 0.505 286 T N 1.091 115.655 114.554 0.017 0.000 2.760 286 T HA -0.215 4.135 4.350 0.000 0.000 0.269 286 T C 2.197 176.866 174.700 -0.051 0.000 1.047 286 T CA 2.582 64.673 62.100 -0.014 0.000 1.139 286 T CB -0.042 68.794 68.868 -0.054 0.000 0.855 286 T HN 0.916 nan 8.240 nan 0.000 0.471 287 S N 0.295 115.950 115.700 -0.075 0.000 2.452 287 S HA 0.163 4.633 4.470 0.000 0.000 0.225 287 S C 1.739 176.300 174.600 -0.066 0.000 1.057 287 S CA -0.011 58.145 58.200 -0.072 0.000 0.949 287 S CB -0.147 63.007 63.200 -0.077 0.000 0.836 287 S HN 0.144 nan 8.310 nan 0.000 0.518 288 K N 1.505 121.874 120.400 -0.052 0.000 2.574 288 K HA 0.142 4.462 4.320 0.000 0.000 0.193 288 K C -0.407 176.166 176.600 -0.045 0.000 1.035 288 K CA 0.507 56.775 56.287 -0.031 0.000 0.982 288 K CB -0.956 31.546 32.500 0.004 0.000 0.795 288 K HN 0.380 nan 8.250 nan 0.000 0.491 289 D N -0.941 119.415 120.400 -0.073 0.000 2.686 289 D HA -0.228 4.412 4.640 0.000 0.000 0.235 289 D C -0.851 175.432 176.300 -0.029 0.000 1.160 289 D CA 1.200 55.113 54.000 -0.145 0.000 0.645 289 D CB -0.803 39.734 40.800 -0.437 0.000 1.039 289 D HN 0.371 nan 8.370 nan 0.000 0.423 290 A N 0.334 123.187 122.820 0.055 0.000 2.532 290 A HA 0.946 5.266 4.320 0.000 0.000 0.290 290 A C -0.279 177.353 177.584 0.080 0.000 1.143 290 A CA -0.629 51.454 52.037 0.076 0.000 0.728 290 A CB 1.823 20.860 19.000 0.061 0.000 1.317 290 A HN 0.272 nan 8.150 nan 0.000 0.414 291 R N 0.104 120.611 120.500 0.013 0.000 2.663 291 R HA 0.694 5.035 4.340 0.000 0.000 0.267 291 R C -1.724 174.524 176.300 -0.086 0.000 1.038 291 R CA -0.693 55.339 56.100 -0.113 0.000 0.886 291 R CB 1.365 31.429 30.300 -0.394 0.000 1.249 291 R HN 0.609 nan 8.270 nan 0.000 0.463 292 E N 1.887 122.030 120.200 -0.095 0.000 2.266 292 E HA 0.432 4.782 4.350 0.000 0.000 0.268 292 E C -2.583 174.020 176.600 0.005 0.000 0.879 292 E CA -2.378 54.006 56.400 -0.026 0.000 0.762 292 E CB 3.245 32.949 29.700 0.007 0.000 1.199 292 E HN 0.438 nan 8.360 nan 0.000 0.422 293 P HA 0.071 nan 4.420 nan 0.000 0.278 293 P C -0.799 176.621 177.300 0.200 0.000 1.238 293 P CA -0.352 62.832 63.100 0.140 0.000 0.794 293 P CB 1.182 32.917 31.700 0.059 0.000 0.955 294 V N 4.398 124.505 119.914 0.322 0.000 2.531 294 V HA 0.494 4.615 4.120 0.000 0.000 0.301 294 V C -0.177 176.195 176.094 0.463 0.000 1.034 294 V CA -0.789 61.708 62.300 0.328 0.000 0.865 294 V CB 1.538 33.545 31.823 0.307 0.000 0.995 294 V HN 0.459 nan 8.190 nan 0.000 0.424 295 V N 4.273 124.404 119.914 0.361 0.000 3.336 295 V HA 0.823 4.943 4.120 0.000 0.000 0.314 295 V C 1.665 177.937 176.094 0.297 0.000 1.088 295 V CA 0.598 63.141 62.300 0.406 0.000 1.033 295 V CB 0.817 32.820 31.823 0.300 0.000 1.181 295 V HN 1.086 nan 8.190 nan 0.000 0.449 296 G N 0.039 109.012 108.800 0.288 0.000 2.553 296 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 296 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 296 G C 1.568 176.503 174.900 0.058 0.000 1.195 296 G CA 1.957 47.138 45.100 0.135 0.000 0.779 296 G HN 1.564 nan 8.290 nan 0.000 0.577 297 A N 0.673 123.537 122.820 0.073 0.000 1.903 297 A HA -0.178 4.143 4.320 0.000 0.000 0.219 297 A C 2.362 179.951 177.584 0.008 0.000 1.191 297 A CA 2.364 54.419 52.037 0.030 0.000 0.638 297 A CB -0.558 18.465 19.000 0.039 0.000 0.823 297 A HN 0.458 nan 8.150 nan 0.000 0.451 298 R N -2.266 118.262 120.500 0.046 0.000 2.066 298 R HA -0.174 4.166 4.340 0.000 0.000 0.232 298 R C 2.109 178.411 176.300 0.003 0.000 1.131 298 R CA 1.774 57.896 56.100 0.035 0.000 0.955 298 R CB -0.605 29.744 30.300 0.083 0.000 0.851 298 R HN 0.562 nan 8.270 nan 0.000 0.432 299 Y N 1.516 121.714 120.300 -0.170 0.000 2.040 299 Y HA -0.302 4.248 4.550 0.000 0.000 0.275 299 Y C 1.959 177.714 175.900 -0.243 0.000 1.171 299 Y CA 1.921 59.849 58.100 -0.286 0.000 1.123 299 Y CB -0.353 37.639 38.460 -0.780 0.000 0.963 299 Y HN 0.037 nan 8.280 nan 0.000 0.493 300 I N 0.362 120.743 120.570 -0.316 0.000 2.163 300 I HA -0.321 3.849 4.170 0.000 0.000 0.243 300 I C 2.419 178.343 176.117 -0.322 0.000 1.085 300 I CA 1.858 62.901 61.300 -0.427 0.000 1.347 300 I CB -1.622 36.145 38.000 -0.389 0.000 1.044 300 I HN 0.340 nan 8.210 nan 0.000 0.408 301 Q N 0.968 120.650 119.800 -0.197 0.000 2.096 301 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 301 Q C 2.197 178.101 176.000 -0.160 0.000 0.982 301 Q CA 2.506 58.223 55.803 -0.143 0.000 0.850 301 Q CB -0.563 28.129 28.738 -0.077 0.000 0.901 301 Q HN 0.484 nan 8.270 nan 0.000 0.422 302 T N 0.708 115.152 114.554 -0.183 0.000 2.746 302 T HA -0.113 4.237 4.350 0.000 0.000 0.267 302 T C 1.719 176.256 174.700 -0.272 0.000 1.039 302 T CA 1.357 63.339 62.100 -0.197 0.000 1.142 302 T CB -0.268 68.496 68.868 -0.173 0.000 0.866 302 T HN 0.237 nan 8.240 nan 0.000 0.444 303 L N 0.309 121.262 121.223 -0.450 0.000 2.083 303 L HA -0.103 4.237 4.340 0.000 0.000 0.209 303 L C 2.627 179.302 176.870 -0.326 0.000 1.083 303 L CA 1.381 55.906 54.840 -0.526 0.000 0.752 303 L CB -0.430 41.248 42.059 -0.635 0.000 0.899 303 L HN 0.254 nan 8.230 nan 0.000 0.433 304 K N -0.272 119.972 120.400 -0.259 0.000 2.062 304 K HA -0.130 4.191 4.320 0.000 0.000 0.205 304 K C 1.655 178.150 176.600 -0.176 0.000 1.051 304 K CA 1.260 57.432 56.287 -0.192 0.000 0.941 304 K CB -0.108 32.295 32.500 -0.161 0.000 0.719 304 K HN 0.199 nan 8.250 nan 0.000 0.440 305 D N -0.037 120.259 120.400 -0.174 0.000 2.219 305 D HA -0.102 4.538 4.640 0.000 0.000 0.205 305 D C 1.312 177.312 176.300 -0.501 0.000 0.970 305 D CA 1.372 55.201 54.000 -0.286 0.000 0.851 305 D CB 0.077 40.726 40.800 -0.252 0.000 0.943 305 D HN 0.392 nan 8.370 nan 0.000 0.488 306 H N -1.438 117.518 119.070 -0.190 0.000 3.205 306 H HA 0.351 4.907 4.556 0.000 0.000 0.252 306 H C -0.060 175.181 175.328 -0.146 0.000 1.015 306 H CA -0.251 55.719 56.048 -0.129 0.000 1.192 306 H CB 0.537 30.247 29.762 -0.087 0.000 1.474 306 H HN -0.226 nan 8.280 nan 0.000 0.484 307 R N 1.056 121.481 120.500 -0.126 0.000 3.205 307 R HA -0.112 4.228 4.340 0.000 0.000 0.249 307 R C -2.581 173.631 176.300 -0.147 0.000 0.937 307 R CA 0.459 56.463 56.100 -0.159 0.000 0.641 307 R CB -1.858 28.375 30.300 -0.110 0.000 1.114 307 R HN 0.420 nan 8.270 nan 0.000 0.451 308 P HA 0.065 nan 4.420 nan 0.000 0.276 308 P C -0.689 176.512 177.300 -0.164 0.000 1.261 308 P CA -0.488 62.501 63.100 -0.186 0.000 0.800 308 P CB 0.744 32.243 31.700 -0.334 0.000 1.066 309 R N 1.717 122.184 120.500 -0.056 0.000 2.265 309 R HA 0.316 4.656 4.340 0.000 0.000 0.314 309 R C -0.030 176.249 176.300 -0.036 0.000 1.053 309 R CA -0.488 55.586 56.100 -0.044 0.000 0.931 309 R CB 0.250 30.543 30.300 -0.012 0.000 1.024 309 R HN 0.378 nan 8.270 nan 0.000 0.457 310 M N 4.953 124.525 119.600 -0.047 0.000 2.120 310 M HA 0.207 4.687 4.480 0.000 0.000 0.354 310 M C -0.648 175.645 176.300 -0.011 0.000 1.287 310 M CA -0.521 54.776 55.300 -0.003 0.000 1.103 310 M CB 1.183 33.759 32.600 -0.040 0.000 1.623 310 M HN 0.291 nan 8.290 nan 0.000 0.471 311 V N 3.839 123.634 119.914 -0.199 0.000 2.483 311 V HA 0.373 4.493 4.120 0.000 0.000 0.295 311 V C -0.535 175.554 176.094 -0.009 0.000 1.035 311 V CA -0.843 61.294 62.300 -0.273 0.000 0.896 311 V CB 2.229 33.565 31.823 -0.813 0.000 0.986 311 V HN 0.890 nan 8.190 nan 0.000 0.447 312 W N 5.435 126.744 121.300 0.014 0.000 2.291 312 W HA 0.314 4.974 4.660 0.000 0.000 0.312 312 W C -0.495 176.073 176.519 0.081 0.000 1.061 312 W CA -0.567 56.771 57.345 -0.011 0.000 1.296 312 W CB 1.341 30.763 29.460 -0.064 0.000 1.223 312 W HN 0.637 nan 8.180 nan 0.000 0.421 313 D N 4.055 124.252 120.400 -0.338 0.000 2.374 313 D HA -0.023 4.617 4.640 0.000 0.000 0.240 313 D C 1.492 177.287 176.300 -0.842 0.000 1.229 313 D CA 0.254 54.081 54.000 -0.288 0.000 0.895 313 D CB 1.072 41.828 40.800 -0.074 0.000 1.046 313 D HN 0.413 nan 8.370 nan 0.000 0.498 314 S N 2.900 118.254 115.700 -0.577 0.000 2.447 314 S HA -0.193 4.277 4.470 0.000 0.000 0.233 314 S C 1.548 176.018 174.600 -0.217 0.000 1.006 314 S CA 0.774 58.756 58.200 -0.363 0.000 0.957 314 S CB 0.011 63.282 63.200 0.119 0.000 0.773 314 S HN 0.554 nan 8.310 nan 0.000 0.507 315 Q N 0.767 120.449 119.800 -0.197 0.000 2.089 315 Q HA 0.249 4.589 4.340 0.000 0.000 0.195 315 Q C 2.544 178.441 176.000 -0.172 0.000 0.963 315 Q CA 1.120 56.845 55.803 -0.131 0.000 0.834 315 Q CB -0.351 28.333 28.738 -0.091 0.000 0.906 315 Q HN 0.725 nan 8.270 nan 0.000 0.452 316 A N 0.113 122.795 122.820 -0.229 0.000 2.016 316 A HA -0.012 4.308 4.320 0.000 0.000 0.217 316 A C 0.863 178.280 177.584 -0.277 0.000 1.162 316 A CA 0.719 52.619 52.037 -0.228 0.000 0.662 316 A CB 0.073 18.952 19.000 -0.202 0.000 0.812 316 A HN 0.219 nan 8.150 nan 0.000 0.450 317 S N -0.170 115.226 115.700 -0.506 0.000 3.884 317 S HA -0.110 4.360 4.470 0.000 0.000 0.374 317 S C -0.405 173.770 174.600 -0.709 0.000 0.971 317 S CA 1.072 58.829 58.200 -0.739 0.000 1.152 317 S CB -1.430 61.669 63.200 -0.167 0.000 0.877 317 S HN 0.827 nan 8.310 nan 0.000 0.491 318 E N -0.857 118.844 120.200 -0.832 0.000 2.433 318 E HA 0.483 4.833 4.350 0.000 0.000 0.278 318 E C -0.822 175.681 176.600 -0.161 0.000 0.976 318 E CA -0.895 55.351 56.400 -0.256 0.000 0.793 318 E CB 1.410 31.148 29.700 0.064 0.000 1.311 318 E HN 0.486 nan 8.360 nan 0.000 0.460 319 H N 0.353 119.596 119.070 0.288 0.000 2.457 319 H HA 0.470 5.026 4.556 0.000 0.000 0.335 319 H C -0.882 174.586 175.328 0.233 0.000 1.115 319 H CA -0.569 55.670 56.048 0.317 0.000 1.219 319 H CB 0.782 30.768 29.762 0.374 0.000 1.471 319 H HN 0.302 nan 8.280 nan 0.000 0.491 320 F N 1.431 121.423 119.950 0.071 0.000 2.629 320 F HA 0.698 5.225 4.527 0.000 0.000 0.316 320 F C -1.731 174.082 175.800 0.021 0.000 1.081 320 F CA -1.673 56.139 58.000 -0.314 0.000 0.954 320 F CB 1.213 39.583 39.000 -1.051 0.000 1.337 320 F HN 0.392 nan 8.300 nan 0.000 0.474 321 F N -1.319 118.619 119.950 -0.019 0.000 2.654 321 F HA 0.785 5.312 4.527 0.000 0.000 0.308 321 F C -1.647 174.241 175.800 0.146 0.000 1.108 321 F CA -1.278 56.709 58.000 -0.020 0.000 0.957 321 F CB 1.653 40.654 39.000 0.003 0.000 1.309 321 F HN 0.649 nan 8.300 nan 0.000 0.446 322 E N 1.439 121.901 120.200 0.437 0.000 2.227 322 E HA 0.565 4.915 4.350 0.000 0.000 0.268 322 E C -1.840 175.034 176.600 0.456 0.000 0.907 322 E CA -0.990 55.614 56.400 0.339 0.000 0.786 322 E CB 2.849 32.675 29.700 0.211 0.000 1.191 322 E HN 0.712 nan 8.360 nan 0.000 0.411 323 Y N -1.289 119.131 120.300 0.201 0.000 2.638 323 Y HA 0.585 5.136 4.550 0.000 0.000 0.335 323 Y C -1.571 174.396 175.900 0.112 0.000 1.155 323 Y CA -1.301 56.873 58.100 0.123 0.000 1.046 323 Y CB 1.268 39.683 38.460 -0.075 0.000 1.303 323 Y HN 0.211 nan 8.280 nan 0.000 0.460 324 K N 2.274 122.772 120.400 0.164 0.000 2.345 324 K HA 0.480 4.800 4.320 0.000 0.000 0.255 324 K C -1.172 175.554 176.600 0.210 0.000 0.934 324 K CA -1.282 55.034 56.287 0.048 0.000 0.801 324 K CB 1.969 34.506 32.500 0.062 0.000 1.137 324 K HN 0.355 nan 8.250 nan 0.000 0.424 325 K N 1.022 121.496 120.400 0.124 0.000 2.164 325 K HA 0.270 4.590 4.320 0.000 0.000 0.258 325 K C 0.571 177.239 176.600 0.113 0.000 0.951 325 K CA -0.294 56.128 56.287 0.225 0.000 0.844 325 K CB 1.803 34.478 32.500 0.291 0.000 1.099 325 K HN 0.579 nan 8.250 nan 0.000 0.435 326 S N 1.861 117.633 115.700 0.121 0.000 2.370 326 S HA -0.186 4.284 4.470 0.000 0.000 0.226 326 S C 1.698 176.329 174.600 0.052 0.000 1.033 326 S CA 1.335 59.580 58.200 0.074 0.000 1.011 326 S CB -0.019 63.224 63.200 0.072 0.000 0.852 326 S HN 0.612 nan 8.310 nan 0.000 0.457 327 R N 1.250 121.790 120.500 0.066 0.000 2.041 327 R HA 0.046 4.386 4.340 0.000 0.000 0.221 327 R C 2.283 178.602 176.300 0.031 0.000 1.196 327 R CA 1.524 57.654 56.100 0.051 0.000 0.969 327 R CB -0.787 29.553 30.300 0.067 0.000 0.858 327 R HN 0.326 nan 8.270 nan 0.000 0.444 328 S N -0.008 115.724 115.700 0.052 0.000 2.359 328 S HA 0.056 4.526 4.470 0.000 0.000 0.224 328 S C 1.249 175.767 174.600 -0.137 0.000 1.035 328 S CA 1.205 59.406 58.200 0.002 0.000 1.018 328 S CB -0.413 62.871 63.200 0.140 0.000 0.876 328 S HN 0.841 nan 8.310 nan 0.000 0.448 329 G N 0.852 109.541 108.800 -0.185 0.000 2.301 329 G HA2 -0.045 3.915 3.960 0.000 0.000 0.194 329 G HA3 -0.045 3.915 3.960 0.000 0.000 0.194 329 G C -0.760 173.933 174.900 -0.345 0.000 1.266 329 G CA -0.523 44.451 45.100 -0.211 0.000 1.210 329 G HN 0.420 nan 8.290 nan 0.000 0.524 330 R N 0.727 121.029 120.500 -0.329 0.000 2.349 330 R HA 0.594 4.934 4.340 0.000 0.000 0.299 330 R C -0.577 175.443 176.300 -0.467 0.000 1.027 330 R CA -0.547 55.364 56.100 -0.316 0.000 0.958 330 R CB 0.378 30.591 30.300 -0.144 0.000 1.047 330 R HN 0.659 nan 8.270 nan 0.000 0.468 331 H N 1.780 120.639 119.070 -0.352 0.000 2.710 331 H HA 0.504 5.060 4.556 0.000 0.000 0.361 331 H C -0.893 174.330 175.328 -0.175 0.000 1.175 331 H CA -0.712 55.124 56.048 -0.352 0.000 1.206 331 H CB 2.227 31.494 29.762 -0.824 0.000 1.750 331 H HN 0.251 nan 8.280 nan 0.000 0.553 332 V N 2.047 122.053 119.914 0.154 0.000 2.668 332 V HA 0.249 4.369 4.120 0.000 0.000 0.304 332 V C -0.445 175.747 176.094 0.163 0.000 1.071 332 V CA -0.765 61.616 62.300 0.135 0.000 0.894 332 V CB 2.130 34.075 31.823 0.202 0.000 1.008 332 V HN 0.412 nan 8.190 nan 0.000 0.425 333 V N 4.677 124.464 119.914 -0.212 0.000 2.555 333 V HA 0.584 4.704 4.120 0.000 0.000 0.302 333 V C -1.017 174.951 176.094 -0.211 0.000 1.038 333 V CA -0.479 61.696 62.300 -0.209 0.000 0.887 333 V CB 1.860 33.250 31.823 -0.722 0.000 0.991 333 V HN 0.723 nan 8.190 nan 0.000 0.434 334 F N 4.688 124.765 119.950 0.212 0.000 2.430 334 F HA 0.551 5.078 4.527 0.000 0.000 0.362 334 F C -0.594 175.361 175.800 0.258 0.000 1.103 334 F CA -0.440 57.714 58.000 0.256 0.000 1.045 334 F CB 1.163 40.305 39.000 0.236 0.000 1.276 334 F HN 0.478 nan 8.300 nan 0.000 0.444 335 Y N 5.511 125.954 120.300 0.238 0.000 2.462 335 Y HA 0.561 5.111 4.550 0.000 0.000 0.346 335 Y C -2.475 173.455 175.900 0.051 0.000 0.976 335 Y CA -2.745 55.394 58.100 0.065 0.000 1.044 335 Y CB 2.072 40.427 38.460 -0.176 0.000 1.230 335 Y HN 0.278 nan 8.280 nan 0.000 0.455 336 P HA 0.100 nan 4.420 nan 0.000 0.269 336 P C -0.793 176.527 177.300 0.032 0.000 1.209 336 P CA 0.160 63.142 63.100 -0.198 0.000 0.776 336 P CB 1.056 32.489 31.700 -0.445 0.000 0.876 337 T N -1.313 113.282 114.554 0.069 0.000 2.907 337 T HA 0.371 4.721 4.350 0.000 0.000 0.290 337 T C 1.483 176.122 174.700 -0.101 0.000 1.066 337 T CA -0.970 61.228 62.100 0.163 0.000 1.012 337 T CB 0.716 69.815 68.868 0.386 0.000 1.184 337 T HN 0.145 nan 8.240 nan 0.000 0.522 338 L N -0.068 121.099 121.223 -0.093 0.000 2.129 338 L HA -0.080 4.260 4.340 0.000 0.000 0.212 338 L C 2.710 179.502 176.870 -0.129 0.000 1.087 338 L CA 1.441 56.146 54.840 -0.225 0.000 0.757 338 L CB -0.578 41.349 42.059 -0.221 0.000 0.896 338 L HN 0.655 nan 8.230 nan 0.000 0.434 339 K N 0.533 120.930 120.400 -0.006 0.000 2.062 339 K HA -0.124 4.196 4.320 0.000 0.000 0.205 339 K C 2.348 179.007 176.600 0.097 0.000 1.051 339 K CA 1.715 57.991 56.287 -0.018 0.000 0.941 339 K CB -0.355 32.065 32.500 -0.133 0.000 0.719 339 K HN 0.308 nan 8.250 nan 0.000 0.440 340 S N -0.034 115.794 115.700 0.213 0.000 2.423 340 S HA -0.087 4.383 4.470 0.000 0.000 0.231 340 S C 2.002 176.608 174.600 0.009 0.000 1.014 340 S CA 0.992 59.307 58.200 0.192 0.000 0.965 340 S CB -0.443 62.859 63.200 0.171 0.000 0.785 340 S HN 0.286 nan 8.310 nan 0.000 0.495 341 L N 0.510 121.659 121.223 -0.123 0.000 2.049 341 L HA 0.015 4.355 4.340 0.000 0.000 0.203 341 L C 3.110 179.902 176.870 -0.129 0.000 1.074 341 L CA 1.397 56.118 54.840 -0.198 0.000 0.749 341 L CB -0.703 41.106 42.059 -0.416 0.000 0.907 341 L HN 0.329 nan 8.230 nan 0.000 0.439 342 Q N 0.249 119.979 119.800 -0.117 0.000 2.152 342 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 342 Q C 2.041 178.028 176.000 -0.022 0.000 0.985 342 Q CA 1.890 57.650 55.803 -0.071 0.000 0.863 342 Q CB -0.544 28.150 28.738 -0.073 0.000 0.904 342 Q HN 0.274 nan 8.270 nan 0.000 0.422 343 V N 0.257 120.175 119.914 0.008 0.000 2.407 343 V HA -0.236 3.884 4.120 0.000 0.000 0.248 343 V C 2.230 178.341 176.094 0.029 0.000 1.055 343 V CA 2.194 64.522 62.300 0.046 0.000 1.049 343 V CB -0.347 31.551 31.823 0.126 0.000 0.662 343 V HN 0.343 nan 8.190 nan 0.000 0.455 344 R N -0.892 119.609 120.500 0.001 0.000 2.200 344 R HA 0.111 4.451 4.340 0.000 0.000 0.208 344 R C 2.098 178.381 176.300 -0.028 0.000 1.033 344 R CA 0.688 56.779 56.100 -0.015 0.000 1.000 344 R CB -0.100 30.182 30.300 -0.031 0.000 0.906 344 R HN 0.421 nan 8.270 nan 0.000 0.462 345 L N 0.229 121.426 121.223 -0.044 0.000 2.240 345 L HA -0.068 4.272 4.340 0.000 0.000 0.211 345 L C 1.756 178.718 176.870 0.152 0.000 1.106 345 L CA 1.136 55.957 54.840 -0.032 0.000 0.793 345 L CB -0.135 41.872 42.059 -0.086 0.000 0.927 345 L HN 0.216 nan 8.230 nan 0.000 0.446 346 E N 0.035 120.288 120.200 0.088 0.000 2.112 346 E HA -0.210 4.141 4.350 0.000 0.000 0.190 346 E C 2.051 178.698 176.600 0.078 0.000 0.979 346 E CA 0.709 57.162 56.400 0.088 0.000 0.814 346 E CB -0.046 29.684 29.700 0.051 0.000 0.762 346 E HN 0.216 nan 8.360 nan 0.000 0.460 347 L N 1.384 122.640 121.223 0.056 0.000 2.017 347 L HA -0.136 4.205 4.340 0.000 0.000 0.208 347 L C 2.251 179.156 176.870 0.058 0.000 1.073 347 L CA 2.061 56.924 54.840 0.038 0.000 0.745 347 L CB -0.654 41.414 42.059 0.014 0.000 0.894 347 L HN 0.037 nan 8.230 nan 0.000 0.432 348 A N -0.429 122.450 122.820 0.098 0.000 1.908 348 A HA -0.267 4.053 4.320 0.000 0.000 0.218 348 A C 2.538 180.232 177.584 0.183 0.000 1.181 348 A CA 1.904 54.037 52.037 0.160 0.000 0.627 348 A CB -0.671 18.470 19.000 0.236 0.000 0.818 348 A HN 0.528 nan 8.150 nan 0.000 0.445 349 R N -0.068 120.553 120.500 0.202 0.000 2.070 349 R HA -0.197 4.143 4.340 0.000 0.000 0.233 349 R C 2.327 178.644 176.300 0.027 0.000 1.137 349 R CA 1.889 58.034 56.100 0.075 0.000 0.945 349 R CB -0.325 30.019 30.300 0.073 0.000 0.845 349 R HN 0.768 nan 8.270 nan 0.000 0.430 350 E N 0.401 120.622 120.200 0.036 0.000 2.150 350 E HA -0.192 4.158 4.350 0.000 0.000 0.193 350 E C 1.735 178.340 176.600 0.009 0.000 0.985 350 E CA 1.082 57.490 56.400 0.014 0.000 0.814 350 E CB -0.104 29.605 29.700 0.015 0.000 0.752 350 E HN 0.444 nan 8.360 nan 0.000 0.466 351 L N 0.032 121.267 121.223 0.019 0.000 2.552 351 L HA 0.138 4.478 4.340 0.000 0.000 0.227 351 L C 1.559 178.440 176.870 0.017 0.000 1.146 351 L CA 0.534 55.380 54.840 0.010 0.000 0.858 351 L CB -0.065 41.997 42.059 0.004 0.000 0.969 351 L HN 0.489 nan 8.230 nan 0.000 0.451 352 G N 0.560 109.372 108.800 0.021 0.000 2.148 352 G HA2 -0.262 3.698 3.960 0.000 0.000 0.254 352 G HA3 -0.262 3.698 3.960 0.000 0.000 0.254 352 G C 0.316 175.244 174.900 0.047 0.000 0.981 352 G CA 0.359 45.468 45.100 0.015 0.000 0.670 352 G HN 0.292 nan 8.290 nan 0.000 0.528 353 V N -1.963 117.999 119.914 0.080 0.000 3.096 353 V HA 1.025 5.145 4.120 0.000 0.000 0.319 353 V C 1.061 177.279 176.094 0.207 0.000 1.082 353 V CA 0.064 62.437 62.300 0.122 0.000 1.022 353 V CB 1.555 33.433 31.823 0.092 0.000 1.103 353 V HN 1.087 nan 8.190 nan 0.000 0.455 354 G N -0.379 108.547 108.800 0.211 0.000 2.531 354 G HA2 0.615 4.575 3.960 0.000 0.000 0.281 354 G HA3 0.615 4.575 3.960 0.000 0.000 0.281 354 G C -1.002 174.017 174.900 0.199 0.000 1.382 354 G CA -0.666 44.607 45.100 0.290 0.000 1.045 354 G HN 1.063 nan 8.290 nan 0.000 0.533 355 V N -0.241 119.739 119.914 0.111 0.000 2.888 355 V HA 0.627 4.747 4.120 0.000 0.000 0.309 355 V C -0.497 175.593 176.094 -0.008 0.000 1.114 355 V CA -0.585 61.688 62.300 -0.045 0.000 0.940 355 V CB 2.296 33.910 31.823 -0.349 0.000 1.021 355 V HN 1.149 nan 8.190 nan 0.000 0.426 356 S N 5.133 120.851 115.700 0.029 0.000 2.521 356 S HA 0.791 5.261 4.470 0.000 0.000 0.295 356 S C -1.007 173.641 174.600 0.079 0.000 1.098 356 S CA -0.680 57.564 58.200 0.074 0.000 0.999 356 S CB 1.660 64.963 63.200 0.172 0.000 1.034 356 S HN 0.512 nan 8.310 nan 0.000 0.483 357 I N 3.136 123.724 120.570 0.029 0.000 2.355 357 I HA 0.310 4.480 4.170 0.000 0.000 0.288 357 I C -0.750 175.427 176.117 0.099 0.000 0.999 357 I CA -0.478 60.743 61.300 -0.132 0.000 1.163 357 I CB 1.130 38.836 38.000 -0.490 0.000 1.316 357 I HN 0.705 nan 8.210 nan 0.000 0.454 358 W N 8.902 130.162 121.300 -0.067 0.000 2.317 358 W HA 0.403 5.063 4.660 0.000 0.000 0.327 358 W C -0.541 176.016 176.519 0.063 0.000 1.036 358 W CA -0.210 57.150 57.345 0.025 0.000 1.419 358 W CB 1.199 30.614 29.460 -0.075 0.000 1.253 358 W HN 0.717 nan 8.180 nan 0.000 0.392 359 E N 3.015 123.051 120.200 -0.274 0.000 2.460 359 E HA 0.347 4.697 4.350 0.000 0.000 0.277 359 E C -1.018 175.496 176.600 -0.143 0.000 1.010 359 E CA -0.774 55.373 56.400 -0.421 0.000 0.838 359 E CB 1.227 30.328 29.700 -0.998 0.000 1.448 359 E HN 0.336 nan 8.360 nan 0.000 0.462 360 L N 0.898 122.025 121.223 -0.160 0.000 2.791 360 L HA 0.418 4.759 4.340 0.000 0.000 0.239 360 L C 0.811 177.710 176.870 0.049 0.000 1.203 360 L CA 0.484 55.346 54.840 0.036 0.000 1.002 360 L CB 0.518 42.494 42.059 -0.139 0.000 1.295 360 L HN 0.869 nan 8.230 nan 0.000 0.504 361 G N -1.314 107.501 108.800 0.025 0.000 3.274 361 G HA2 0.082 4.042 3.960 0.000 0.000 0.250 361 G HA3 0.082 4.042 3.960 0.000 0.000 0.250 361 G C 0.958 175.996 174.900 0.229 0.000 1.024 361 G CA -0.037 45.120 45.100 0.094 0.000 0.840 361 G HN 0.262 nan 8.290 nan 0.000 0.522 362 Q N -0.191 119.773 119.800 0.273 0.000 2.317 362 Q HA 0.265 4.605 4.340 0.000 0.000 0.220 362 Q C 1.451 177.700 176.000 0.414 0.000 0.873 362 Q CA 0.112 56.124 55.803 0.348 0.000 0.936 362 Q CB 1.469 30.428 28.738 0.367 0.000 1.105 362 Q HN 0.345 nan 8.270 nan 0.000 0.520 363 G N 0.162 109.205 108.800 0.405 0.000 2.736 363 G HA2 0.609 4.569 3.960 0.000 0.000 0.229 363 G HA3 0.609 4.569 3.960 0.000 0.000 0.229 363 G C -0.792 174.060 174.900 -0.080 0.000 1.380 363 G CA -0.659 44.519 45.100 0.131 0.000 1.040 363 G HN 0.031 nan 8.290 nan 0.000 0.568 364 L N 0.183 120.908 121.223 -0.830 0.000 2.317 364 L HA 0.303 4.643 4.340 0.000 0.000 0.281 364 L C 0.544 177.271 176.870 -0.239 0.000 1.024 364 L CA -0.850 53.698 54.840 -0.487 0.000 0.810 364 L CB 1.952 43.676 42.059 -0.558 0.000 1.240 364 L HN 0.404 nan 8.230 nan 0.000 0.427 365 D N 1.212 121.723 120.400 0.184 0.000 2.172 365 D HA -0.239 4.401 4.640 0.000 0.000 0.196 365 D C 1.601 178.174 176.300 0.456 0.000 0.999 365 D CA 1.804 56.042 54.000 0.397 0.000 0.856 365 D CB -0.044 41.007 40.800 0.419 0.000 0.934 365 D HN 0.663 nan 8.370 nan 0.000 0.453 366 Y N -0.744 119.666 120.300 0.184 0.000 2.578 366 Y HA 0.104 4.654 4.550 0.000 0.000 0.297 366 Y C 1.525 177.545 175.900 0.201 0.000 1.176 366 Y CA -0.469 57.779 58.100 0.245 0.000 1.315 366 Y CB -1.213 37.394 38.460 0.244 0.000 1.031 366 Y HN -0.174 nan 8.280 nan 0.000 0.524 367 F N 0.297 120.225 119.950 -0.037 0.000 2.146 367 F HA -0.133 4.394 4.527 0.000 0.000 0.298 367 F C 1.762 177.291 175.800 -0.452 0.000 1.096 367 F CA 0.733 58.470 58.000 -0.439 0.000 1.275 367 F CB -1.459 37.046 39.000 -0.825 0.000 1.008 367 F HN 0.101 nan 8.300 nan 0.000 0.480 368 Y N 0.323 120.586 120.300 -0.062 0.000 2.465 368 Y HA -0.215 4.336 4.550 0.000 0.000 0.289 368 Y C 2.089 177.895 175.900 -0.157 0.000 1.150 368 Y CA 0.982 58.873 58.100 -0.347 0.000 1.293 368 Y CB -1.026 36.595 38.460 -1.398 0.000 0.977 368 Y HN 0.030 nan 8.280 nan 0.000 0.556 369 D N -0.124 120.325 120.400 0.081 0.000 2.218 369 D HA -0.129 4.511 4.640 0.000 0.000 0.204 369 D C 1.974 178.354 176.300 0.133 0.000 0.976 369 D CA 0.999 55.102 54.000 0.173 0.000 0.853 369 D CB -0.195 40.695 40.800 0.150 0.000 0.939 369 D HN 0.353 nan 8.370 nan 0.000 0.481 370 L N -0.121 121.114 121.223 0.021 0.000 2.313 370 L HA 0.034 4.374 4.340 0.000 0.000 0.214 370 L C 1.266 178.181 176.870 0.075 0.000 1.119 370 L CA 0.153 54.989 54.840 -0.007 0.000 0.809 370 L CB -0.050 41.943 42.059 -0.111 0.000 0.933 370 L HN -0.025 nan 8.230 nan 0.000 0.449 371 L N 0.000 121.254 121.223 0.052 0.000 2.949 371 L HA 0.000 4.340 4.340 0.000 0.000 0.249 371 L CA 0.000 54.841 54.840 0.001 0.000 0.813 371 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 371 L HN 0.000 nan 8.230 nan 0.000 0.502